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 2bdi_1_O DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 I N 4.657 125.246 120.570 0.031 0.000 2.336 17 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 17 I C 0.712 176.844 176.117 0.025 0.000 0.991 17 I CA -0.258 61.060 61.300 0.029 0.000 1.227 17 I CB 0.619 38.639 38.000 0.034 0.000 1.366 17 I HN 0.708 nan 8.210 nan 0.000 0.466 18 N N 3.194 121.906 118.700 0.020 0.000 2.756 18 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 18 N C 0.333 175.851 175.510 0.014 0.000 1.062 18 N CA 0.684 53.745 53.050 0.017 0.000 0.696 18 N CB -0.604 37.895 38.487 0.020 0.000 0.946 18 N HN 0.933 nan 8.380 nan 0.000 0.548 19 G N -0.496 108.309 108.800 0.008 0.000 3.107 19 G HA2 0.751 4.711 3.960 -0.000 0.000 0.232 19 G HA3 0.751 4.711 3.960 -0.000 0.000 0.232 19 G C -0.760 174.138 174.900 -0.004 0.000 1.339 19 G CA -0.367 44.734 45.100 0.001 0.000 1.033 19 G HN 0.174 nan 8.290 nan 0.000 0.567 20 E N -0.916 119.277 120.200 -0.011 0.000 2.446 20 E HA 0.267 4.617 4.350 -0.000 0.000 0.276 20 E C -1.626 174.962 176.600 -0.021 0.000 0.969 20 E CA -0.868 55.526 56.400 -0.010 0.000 0.800 20 E CB 1.896 31.596 29.700 -0.000 0.000 1.341 20 E HN 0.309 nan 8.360 nan 0.000 0.460 21 D N 1.013 121.407 120.400 -0.009 0.000 2.493 21 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 21 D C -0.158 176.157 176.300 0.024 0.000 1.142 21 D CA 0.213 54.213 54.000 0.001 0.000 0.872 21 D CB 0.257 41.086 40.800 0.049 0.000 1.173 21 D HN 0.273 nan 8.370 nan 0.000 0.467 22 c N 1.279 119.896 118.600 0.028 0.000 2.713 22 c HA 0.178 4.748 4.570 -0.000 0.000 0.330 22 c C 1.281 175.403 174.090 0.054 0.000 1.416 22 c CA -0.443 55.901 56.329 0.024 0.000 2.351 22 c CB 0.572 43.078 42.510 -0.006 0.000 2.388 22 c HN 0.571 nan 8.230 nan 0.000 0.729 23 S N 1.973 117.662 115.700 -0.019 0.000 2.448 23 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 23 S C -2.466 172.026 174.600 -0.181 0.000 1.195 23 S CA -0.947 57.208 58.200 -0.075 0.000 1.051 23 S CB 0.048 63.218 63.200 -0.050 0.000 0.948 23 S HN 0.455 nan 8.310 nan 0.000 0.493 24 P HA -0.073 nan 4.420 nan 0.000 0.255 24 P C -0.135 176.952 177.300 -0.355 0.000 1.151 24 P CA 0.970 63.602 63.100 -0.779 0.000 0.767 24 P CB -0.100 31.201 31.700 -0.666 0.000 0.736 25 H N 0.285 119.252 119.070 -0.170 0.000 2.992 25 H HA -0.141 4.415 4.556 -0.000 0.000 0.266 25 H C 1.009 176.222 175.328 -0.191 0.000 1.200 25 H CA 1.070 57.032 56.048 -0.144 0.000 1.135 25 H CB -2.088 27.599 29.762 -0.124 0.000 1.282 25 H HN 0.545 nan 8.280 nan 0.000 0.351 26 S N -0.094 115.524 115.700 -0.137 0.000 2.522 26 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 26 S C 0.959 175.367 174.600 -0.320 0.000 0.986 26 S CA 0.481 58.590 58.200 -0.151 0.000 0.929 26 S CB 0.350 63.498 63.200 -0.086 0.000 0.769 26 S HN 0.355 nan 8.310 nan 0.000 0.529 27 Q N 1.040 120.544 119.800 -0.493 0.000 3.122 27 Q HA 0.284 4.624 4.340 -0.000 0.000 0.282 27 Q C -2.403 172.912 176.000 -1.142 0.000 0.947 27 Q CA -1.676 53.478 55.803 -1.081 0.000 0.812 27 Q CB 1.064 29.482 28.738 -0.533 0.000 1.333 27 Q HN 0.328 nan 8.270 nan 0.000 0.430 28 P HA -0.123 nan 4.420 nan 0.000 0.231 28 P C 0.379 177.480 177.300 -0.332 0.000 1.158 28 P CA 0.927 63.738 63.100 -0.482 0.000 0.763 28 P CB -0.078 31.454 31.700 -0.279 0.000 0.805 29 W N -0.655 120.674 121.300 0.048 0.000 3.197 29 W HA 0.394 5.054 4.660 -0.000 0.000 0.274 29 W C 0.664 177.221 176.519 0.063 0.000 1.297 29 W CA -0.704 56.671 57.345 0.050 0.000 1.662 29 W CB -1.530 27.951 29.460 0.035 0.000 1.106 29 W HN -0.139 nan 8.180 nan 0.000 0.663 30 Q N 2.517 122.301 119.800 -0.026 0.000 2.289 30 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 30 Q C -0.425 175.679 176.000 0.174 0.000 1.029 30 Q CA 0.377 56.254 55.803 0.123 0.000 0.896 30 Q CB 0.843 29.572 28.738 -0.015 0.000 1.182 30 Q HN 0.247 nan 8.270 nan 0.000 0.385 31 A N 3.386 126.325 122.820 0.197 0.000 2.318 31 A HA 0.803 5.123 4.320 -0.000 0.000 0.317 31 A C -0.952 176.718 177.584 0.143 0.000 1.159 31 A CA -0.257 51.864 52.037 0.140 0.000 0.799 31 A CB 1.221 20.270 19.000 0.081 0.000 1.194 31 A HN 0.842 nan 8.150 nan 0.000 0.479 32 A N 2.081 124.926 122.820 0.041 0.000 2.301 32 A HA 0.675 4.995 4.320 -0.000 0.000 0.312 32 A C -0.889 176.570 177.584 -0.209 0.000 1.182 32 A CA -0.342 51.613 52.037 -0.137 0.000 0.826 32 A CB 0.251 18.948 19.000 -0.505 0.000 1.134 32 A HN 0.725 nan 8.150 nan 0.000 0.501 33 L N 3.240 124.260 121.223 -0.339 0.000 2.294 33 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 33 L C 0.027 176.549 176.870 -0.580 0.000 1.015 33 L CA -0.209 54.346 54.840 -0.476 0.000 0.831 33 L CB 1.352 42.960 42.059 -0.751 0.000 1.217 33 L HN 0.580 nan 8.230 nan 0.000 0.420 34 V N 1.308 121.126 119.914 -0.161 0.000 2.667 34 V HA 0.701 4.820 4.120 -0.000 0.000 0.308 34 V C 0.229 176.496 176.094 0.289 0.000 1.048 34 V CA -0.721 61.600 62.300 0.036 0.000 0.928 34 V CB 2.121 33.920 31.823 -0.040 0.000 1.004 34 V HN 0.615 nan 8.190 nan 0.000 0.444 35 M N 0.945 120.751 119.600 0.344 0.000 2.330 35 M HA 0.467 4.947 4.480 -0.000 0.000 0.218 35 M C 1.530 177.881 176.300 0.084 0.000 0.801 35 M CA -0.381 55.038 55.300 0.198 0.000 1.764 35 M CB 0.382 33.031 32.600 0.081 0.000 1.138 35 M HN 0.887 nan 8.290 nan 0.000 0.873 36 E N 1.408 121.627 120.200 0.032 0.000 2.119 36 E HA -0.247 4.103 4.350 -0.000 0.000 0.221 36 E C 0.498 177.108 176.600 0.017 0.000 1.062 36 E CA 2.336 58.744 56.400 0.013 0.000 0.894 36 E CB -0.233 29.467 29.700 0.001 0.000 0.785 36 E HN 0.584 nan 8.360 nan 0.000 0.472 37 N N -1.414 117.300 118.700 0.024 0.000 2.127 37 N HA 0.156 4.896 4.740 -0.000 0.000 0.229 37 N C -0.927 174.587 175.510 0.007 0.000 1.374 37 N CA -0.056 52.999 53.050 0.008 0.000 0.763 37 N CB 1.296 39.783 38.487 -0.000 0.000 1.269 37 N HN 0.055 nan 8.380 nan 0.000 0.516 41 F N 1.523 121.486 119.950 0.022 0.000 2.831 41 F HA 0.652 5.179 4.527 -0.000 0.000 0.334 41 F C 0.153 175.998 175.800 0.074 0.000 1.071 41 F CA -0.387 57.645 58.000 0.054 0.000 1.172 41 F CB 0.300 39.333 39.000 0.054 0.000 1.054 41 F HN 0.339 nan 8.300 nan 0.000 0.572 42 c N -0.439 117.887 118.600 -0.457 0.000 3.284 42 c HA 0.741 5.311 4.570 -0.000 0.000 0.348 42 c C -0.534 173.426 174.090 -0.218 0.000 1.448 42 c CA -0.618 55.552 56.329 -0.265 0.000 1.223 42 c CB 1.400 43.766 42.510 -0.239 0.000 1.588 42 c HN 0.372 nan 8.230 nan 0.000 0.451 43 S N -1.062 114.594 115.700 -0.074 0.000 2.697 43 S HA 0.971 5.441 4.470 -0.000 0.000 0.289 43 S C -0.302 174.297 174.600 -0.002 0.000 1.149 43 S CA -0.138 58.079 58.200 0.029 0.000 0.850 43 S CB 2.085 65.375 63.200 0.150 0.000 1.151 43 S HN 1.348 nan 8.310 nan 0.000 0.491 44 G N -0.341 108.489 108.800 0.050 0.000 2.687 44 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 44 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 44 G C -2.070 172.901 174.900 0.118 0.000 1.420 44 G CA -0.483 44.643 45.100 0.044 0.000 0.796 44 G HN 0.640 nan 8.290 nan 0.000 0.485 45 V N 0.561 120.550 119.914 0.125 0.000 2.531 45 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 45 V C -0.517 175.684 176.094 0.179 0.000 1.034 45 V CA -0.718 61.695 62.300 0.188 0.000 0.865 45 V CB 1.661 33.572 31.823 0.146 0.000 0.995 45 V HN 0.696 nan 8.190 nan 0.000 0.424 46 L N 6.726 128.085 121.223 0.226 0.000 2.515 46 L HA 0.193 4.533 4.340 -0.000 0.000 0.281 46 L C 0.972 177.967 176.870 0.208 0.000 1.131 46 L CA 0.661 55.627 54.840 0.210 0.000 0.905 46 L CB 0.959 43.139 42.059 0.201 0.000 1.246 46 L HN 0.656 nan 8.230 nan 0.000 0.463 47 V N 1.716 121.751 119.914 0.202 0.000 3.621 47 V HA 0.359 4.479 4.120 -0.000 0.000 0.285 47 V C 0.369 176.610 176.094 0.245 0.000 1.346 47 V CA 0.022 62.423 62.300 0.169 0.000 1.104 47 V CB -1.017 30.874 31.823 0.114 0.000 0.913 47 V HN 0.860 nan 8.190 nan 0.000 0.432 48 H N -0.817 118.344 119.070 0.152 0.000 3.005 48 H HA 0.283 4.839 4.556 -0.000 0.000 0.311 48 H C -3.058 172.376 175.328 0.176 0.000 1.366 48 H CA -0.555 55.596 56.048 0.171 0.000 1.210 48 H CB 1.881 31.784 29.762 0.234 0.000 1.894 48 H HN -0.185 nan 8.280 nan 0.000 0.520 49 P HA -0.107 nan 4.420 nan 0.000 0.216 49 P C 0.666 178.106 177.300 0.233 0.000 1.150 49 P CA 1.546 64.688 63.100 0.070 0.000 0.843 49 P CB 0.298 31.926 31.700 -0.119 0.000 0.787 50 Q N -2.520 117.597 119.800 0.529 0.000 2.157 50 Q HA 0.135 4.475 4.340 -0.000 0.000 0.229 50 Q C -1.133 174.714 176.000 -0.254 0.000 0.827 50 Q CA -0.209 55.627 55.803 0.055 0.000 1.055 50 Q CB 0.259 28.932 28.738 -0.108 0.000 1.157 50 Q HN 0.191 nan 8.270 nan 0.000 0.482 51 W N -0.270 121.091 121.300 0.101 0.000 3.042 51 W HA 0.456 5.116 4.660 -0.000 0.000 0.337 51 W C -1.098 175.440 176.519 0.033 0.000 1.086 51 W CA -0.732 56.613 57.345 0.001 0.000 1.236 51 W CB 1.526 30.925 29.460 -0.101 0.000 1.381 51 W HN -0.315 nan 8.180 nan 0.000 0.472 52 V N 5.083 125.162 119.914 0.275 0.000 2.384 52 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 52 V C -0.487 175.682 176.094 0.124 0.000 1.020 52 V CA -0.896 61.494 62.300 0.149 0.000 0.850 52 V CB 1.220 33.069 31.823 0.043 0.000 0.987 52 V HN 0.369 nan 8.190 nan 0.000 0.436 53 L N 5.157 126.447 121.223 0.112 0.000 2.350 53 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 53 L C 0.157 177.056 176.870 0.049 0.000 1.099 53 L CA 1.184 56.077 54.840 0.088 0.000 0.808 53 L CB 1.469 43.585 42.059 0.094 0.000 1.149 53 L HN 0.789 nan 8.230 nan 0.000 0.442 54 S N 2.620 118.335 115.700 0.026 0.000 2.727 54 S HA 0.847 5.317 4.470 -0.000 0.000 0.278 54 S C -1.374 173.200 174.600 -0.043 0.000 1.186 54 S CA -0.218 57.971 58.200 -0.019 0.000 0.836 54 S CB 0.885 64.039 63.200 -0.076 0.000 1.186 54 S HN 0.997 nan 8.310 nan 0.000 0.499 55 A N 1.128 123.887 122.820 -0.102 0.000 2.362 55 A HA 0.681 5.001 4.320 -0.000 0.000 0.276 55 A C 1.343 178.806 177.584 -0.202 0.000 1.153 55 A CA 0.272 52.210 52.037 -0.164 0.000 0.813 55 A CB 0.062 18.873 19.000 -0.314 0.000 1.081 55 A HN 1.484 nan 8.150 nan 0.000 0.507 56 A N 1.966 124.636 122.820 -0.251 0.000 1.997 56 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 56 A C 1.657 179.030 177.584 -0.351 0.000 1.172 56 A CA 1.865 53.634 52.037 -0.447 0.000 0.645 56 A CB -0.987 17.337 19.000 -1.128 0.000 0.813 56 A HN 1.108 nan 8.150 nan 0.000 0.454 57 H N -2.710 116.229 119.070 -0.219 0.000 2.612 57 H HA 0.161 4.717 4.556 -0.000 0.000 0.285 57 H C 0.732 176.145 175.328 0.142 0.000 1.066 57 H CA 0.736 56.804 56.048 0.034 0.000 1.180 57 H CB -0.609 29.247 29.762 0.157 0.000 1.312 57 H HN 0.375 nan 8.280 nan 0.000 0.606 58 c N 0.400 119.015 118.600 0.025 0.000 3.336 58 c HA 0.169 4.739 4.570 -0.000 0.000 0.291 58 c C 0.848 175.174 174.090 0.393 0.000 1.363 58 c CA -0.748 55.696 56.329 0.192 0.000 1.737 58 c CB -1.463 41.102 42.510 0.091 0.000 2.274 58 c HN 0.619 nan 8.230 nan 0.000 0.663 59 F N 3.105 123.174 119.950 0.198 0.000 2.623 59 F HA 0.101 4.628 4.527 -0.000 0.000 0.381 59 F C 0.505 176.417 175.800 0.186 0.000 1.081 59 F CA 1.458 59.622 58.000 0.274 0.000 1.293 59 F CB 0.545 39.629 39.000 0.139 0.000 1.006 59 F HN 0.273 nan 8.300 nan 0.000 0.578 60 Q N 4.064 123.375 119.800 -0.815 0.000 2.615 60 Q HA 0.216 4.556 4.340 -0.000 0.000 0.298 60 Q C -0.092 175.156 176.000 -1.254 0.000 1.023 60 Q CA -0.839 54.466 55.803 -0.830 0.000 0.768 60 Q CB 1.365 29.680 28.738 -0.705 0.000 1.500 60 Q HN 0.635 nan 8.270 nan 0.000 0.441 61 N N 0.127 118.441 118.700 -0.643 0.000 2.395 61 N HA 0.001 4.741 4.740 -0.000 0.000 0.175 61 N C 0.089 175.307 175.510 -0.486 0.000 1.029 61 N CA 0.648 53.442 53.050 -0.427 0.000 0.897 61 N CB 0.575 38.966 38.487 -0.161 0.000 0.991 61 N HN 0.564 nan 8.380 nan 0.000 0.441 62 S N -0.630 114.716 115.700 -0.591 0.000 2.533 62 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 62 S C -1.419 172.886 174.600 -0.491 0.000 1.143 62 S CA -0.890 57.039 58.200 -0.451 0.000 0.891 62 S CB 1.099 64.179 63.200 -0.200 0.000 1.105 62 S HN 0.068 nan 8.310 nan 0.000 0.468 63 Y N 0.193 120.468 120.300 -0.042 0.000 2.549 63 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 63 Y C 0.377 176.277 175.900 0.001 0.000 1.053 63 Y CA -1.074 57.034 58.100 0.014 0.000 1.105 63 Y CB 2.228 40.694 38.460 0.011 0.000 1.258 63 Y HN 0.680 nan 8.280 nan 0.000 0.478 64 T N 2.951 117.614 114.554 0.182 0.000 3.155 64 T HA 0.456 4.806 4.350 -0.000 0.000 0.384 64 T C -0.324 174.399 174.700 0.039 0.000 1.351 64 T CA -0.421 61.726 62.100 0.078 0.000 1.198 64 T CB -0.607 68.291 68.868 0.049 0.000 1.106 64 T HN 0.351 nan 8.240 nan 0.000 0.564 65 I N 2.157 122.743 120.570 0.027 0.000 2.496 65 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 65 I C 1.064 177.163 176.117 -0.030 0.000 1.080 65 I CA -0.180 61.108 61.300 -0.020 0.000 1.404 65 I CB 0.828 38.816 38.000 -0.019 0.000 1.403 65 I HN 0.569 nan 8.210 nan 0.000 0.539 66 G N 7.230 115.995 108.800 -0.058 0.000 2.437 66 G HA2 0.647 4.607 3.960 -0.000 0.000 0.315 66 G HA3 0.647 4.607 3.960 -0.000 0.000 0.315 66 G C -0.576 174.320 174.900 -0.007 0.000 1.210 66 G CA -0.430 44.639 45.100 -0.053 0.000 0.943 66 G HN 0.410 nan 8.290 nan 0.000 0.471 70 L N -0.604 120.733 121.223 0.191 0.000 2.469 70 L HA 0.715 5.055 4.340 -0.000 0.000 0.253 70 L C 1.193 178.217 176.870 0.257 0.000 1.143 70 L CA -0.642 54.325 54.840 0.211 0.000 0.804 70 L CB 1.334 43.467 42.059 0.123 0.000 1.214 70 L HN 0.248 nan 8.230 nan 0.000 0.476 71 H N -1.556 117.595 119.070 0.135 0.000 2.612 71 H HA 0.149 4.705 4.556 -0.000 0.000 0.193 71 H C 0.097 175.585 175.328 0.267 0.000 0.875 71 H CA 0.429 56.516 56.048 0.065 0.000 0.923 71 H CB 0.506 30.122 29.762 -0.242 0.000 1.170 71 H HN 0.574 nan 8.280 nan 0.000 0.459 72 S N 1.003 116.805 115.700 0.170 0.000 2.621 72 S HA 0.381 4.851 4.470 -0.000 0.000 0.302 72 S C -0.142 174.449 174.600 -0.015 0.000 1.093 72 S CA -0.930 57.325 58.200 0.091 0.000 1.017 72 S CB 1.470 64.718 63.200 0.079 0.000 1.077 72 S HN 0.288 nan 8.310 nan 0.000 0.517 73 L N 2.334 123.465 121.223 -0.153 0.000 2.505 73 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 73 L C 1.083 177.862 176.870 -0.153 0.000 1.264 73 L CA 0.095 54.756 54.840 -0.297 0.000 1.148 73 L CB -0.986 40.867 42.059 -0.343 0.000 1.377 73 L HN 1.029 nan 8.230 nan 0.000 0.442 74 A N 1.429 124.225 122.820 -0.040 0.000 1.704 74 A HA 0.017 4.337 4.320 -0.000 0.000 0.205 74 A C 1.020 178.605 177.584 0.002 0.000 1.837 74 A CA -0.104 51.920 52.037 -0.020 0.000 1.364 74 A CB 0.270 19.249 19.000 -0.035 0.000 1.377 74 A HN 0.586 nan 8.150 nan 0.000 0.390 75 D N 0.525 120.924 120.400 -0.002 0.000 2.856 75 D HA 0.115 4.755 4.640 -0.000 0.000 0.242 75 D C 0.284 176.592 176.300 0.013 0.000 1.226 75 D CA 0.262 54.265 54.000 0.005 0.000 0.855 75 D CB 0.184 40.983 40.800 -0.001 0.000 1.065 75 D HN 0.576 nan 8.370 nan 0.000 0.462 76 Q N -0.470 119.346 119.800 0.026 0.000 1.921 76 Q HA 0.067 4.407 4.340 -0.000 0.000 0.192 76 Q C -0.574 175.463 176.000 0.063 0.000 0.755 76 Q CA -0.167 55.659 55.803 0.038 0.000 0.904 76 Q CB 1.274 30.035 28.738 0.039 0.000 1.222 76 Q HN 0.142 nan 8.270 nan 0.000 0.417 77 E N 1.027 121.267 120.200 0.068 0.000 2.216 77 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 77 E C -2.234 174.406 176.600 0.066 0.000 0.880 77 E CA -1.732 54.734 56.400 0.109 0.000 0.765 77 E CB 2.139 31.935 29.700 0.159 0.000 1.174 77 E HN -0.078 nan 8.360 nan 0.000 0.417 78 P HA -0.167 nan 4.420 nan 0.000 0.203 78 P C 1.220 178.511 177.300 -0.016 0.000 0.967 78 P CA 1.382 64.477 63.100 -0.007 0.000 0.946 78 P CB 0.115 31.790 31.700 -0.042 0.000 0.690 79 G N -0.649 108.118 108.800 -0.055 0.000 2.687 79 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 79 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 79 G C 0.371 175.267 174.900 -0.006 0.000 1.146 79 G CA 0.451 45.524 45.100 -0.045 0.000 0.787 79 G HN 0.507 nan 8.290 nan 0.000 0.532 80 S N -0.921 114.794 115.700 0.024 0.000 2.568 80 S HA 0.374 4.844 4.470 -0.000 0.000 0.282 80 S C -0.205 174.405 174.600 0.017 0.000 1.338 80 S CA -0.227 57.997 58.200 0.040 0.000 1.045 80 S CB 1.422 64.656 63.200 0.056 0.000 0.873 80 S HN 0.354 nan 8.310 nan 0.000 0.516 81 Q N 1.630 121.439 119.800 0.015 0.000 2.269 81 Q HA 0.304 4.644 4.340 -0.000 0.000 0.263 81 Q C -1.060 174.940 176.000 -0.001 0.000 0.983 81 Q CA -0.470 55.335 55.803 0.004 0.000 0.777 81 Q CB 1.766 30.506 28.738 0.004 0.000 1.273 81 Q HN 0.677 nan 8.270 nan 0.000 0.440 82 M N 3.713 123.308 119.600 -0.008 0.000 3.213 82 M HA 0.129 4.609 4.480 -0.000 0.000 0.275 82 M C 0.159 176.453 176.300 -0.009 0.000 1.424 82 M CA -0.107 55.184 55.300 -0.014 0.000 1.561 82 M CB -0.919 31.669 32.600 -0.019 0.000 1.109 82 M HN 0.441 nan 8.290 nan 0.000 0.552 83 V N 0.465 120.375 119.914 -0.006 0.000 3.546 83 V HA 0.425 4.545 4.120 -0.000 0.000 0.296 83 V C 0.201 176.295 176.094 0.001 0.000 1.082 83 V CA -0.396 61.901 62.300 -0.006 0.000 1.086 83 V CB 0.900 32.719 31.823 -0.008 0.000 1.174 83 V HN 0.699 nan 8.190 nan 0.000 0.464 84 E N -0.058 120.142 120.200 0.000 0.000 2.343 84 E HA 0.817 5.167 4.350 -0.000 0.000 0.270 84 E C -0.767 175.840 176.600 0.012 0.000 0.895 84 E CA -0.649 55.760 56.400 0.014 0.000 0.767 84 E CB 2.224 31.925 29.700 0.002 0.000 1.248 84 E HN 1.220 nan 8.360 nan 0.000 0.440 85 A N 0.337 123.187 122.820 0.050 0.000 2.610 85 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 85 A C -0.356 177.280 177.584 0.086 0.000 1.086 85 A CA -0.203 51.867 52.037 0.055 0.000 0.677 85 A CB 1.366 20.404 19.000 0.062 0.000 1.278 85 A HN 0.627 nan 8.150 nan 0.000 0.414 86 S N -0.294 115.435 115.700 0.047 0.000 2.560 86 S HA 0.241 4.710 4.470 -0.000 0.000 0.281 86 S C 0.079 174.698 174.600 0.032 0.000 1.075 86 S CA 0.081 58.278 58.200 -0.005 0.000 1.295 86 S CB -0.341 62.831 63.200 -0.046 0.000 1.156 86 S HN 1.001 nan 8.310 nan 0.000 0.627 87 L N 4.068 125.318 121.223 0.045 0.000 2.283 87 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 87 L C -1.004 175.962 176.870 0.159 0.000 1.073 87 L CA -0.017 54.867 54.840 0.074 0.000 0.822 87 L CB 0.877 42.944 42.059 0.014 0.000 1.186 87 L HN 0.413 nan 8.230 nan 0.000 0.436 88 S N 3.901 119.743 115.700 0.238 0.000 2.513 88 S HA 0.678 5.148 4.470 -0.000 0.000 0.299 88 S C -0.600 174.217 174.600 0.361 0.000 1.087 88 S CA -0.799 57.592 58.200 0.318 0.000 1.012 88 S CB 2.218 65.635 63.200 0.362 0.000 1.044 88 S HN 0.326 nan 8.310 nan 0.000 0.485 89 V N 2.934 123.061 119.914 0.356 0.000 2.349 89 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 89 V C 0.139 176.477 176.094 0.407 0.000 1.014 89 V CA -0.710 61.799 62.300 0.349 0.000 0.826 89 V CB 1.014 32.999 31.823 0.269 0.000 1.009 89 V HN 0.806 nan 8.190 nan 0.000 0.431 90 R N 2.094 122.791 120.500 0.327 0.000 2.531 90 R HA 0.324 4.664 4.340 -0.000 0.000 0.273 90 R C 0.161 176.554 176.300 0.157 0.000 1.070 90 R CA -0.751 55.466 56.100 0.195 0.000 1.112 90 R CB 0.723 31.069 30.300 0.076 0.000 1.049 90 R HN 0.722 nan 8.270 nan 0.000 0.508 91 H N 3.533 122.473 119.070 -0.216 0.000 2.848 91 H HA 0.014 4.570 4.556 -0.000 0.000 0.341 91 H C -1.645 173.583 175.328 -0.166 0.000 1.060 91 H CA -1.582 54.157 56.048 -0.515 0.000 1.444 91 H CB 1.238 30.437 29.762 -0.939 0.000 1.446 91 H HN 0.323 nan 8.280 nan 0.000 0.583 92 P HA -0.215 nan 4.420 nan 0.000 0.219 92 P C 0.583 177.959 177.300 0.126 0.000 1.161 92 P CA 1.626 64.691 63.100 -0.058 0.000 0.909 92 P CB 0.335 31.939 31.700 -0.160 0.000 0.793 93 E N -2.187 118.224 120.200 0.352 0.000 2.403 93 E HA 0.001 4.351 4.350 -0.000 0.000 0.188 93 E C 0.274 176.928 176.600 0.089 0.000 1.056 93 E CA -0.448 56.057 56.400 0.176 0.000 0.892 93 E CB -0.877 28.913 29.700 0.151 0.000 1.049 93 E HN 0.377 nan 8.360 nan 0.000 0.465 94 Y N 2.592 122.897 120.300 0.007 0.000 2.683 94 Y HA -0.124 4.426 4.550 -0.000 0.000 0.340 94 Y C 1.223 177.078 175.900 -0.076 0.000 1.245 94 Y CA 0.121 58.176 58.100 -0.075 0.000 1.485 94 Y CB 0.233 38.663 38.460 -0.049 0.000 1.328 94 Y HN 0.139 nan 8.280 nan 0.000 0.603 95 N N 2.701 120.881 118.700 -0.867 0.000 2.713 95 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 95 N C -1.203 174.064 175.510 -0.406 0.000 1.117 95 N CA 1.009 53.592 53.050 -0.778 0.000 0.770 95 N CB -0.416 37.394 38.487 -1.129 0.000 1.137 95 N HN 0.656 nan 8.380 nan 0.000 0.566 96 R N 0.231 120.552 120.500 -0.298 0.000 2.545 96 R HA 0.388 4.728 4.340 -0.000 0.000 0.289 96 R C -2.507 173.636 176.300 -0.261 0.000 1.327 96 R CA -1.141 54.826 56.100 -0.222 0.000 1.040 96 R CB 1.717 31.928 30.300 -0.149 0.000 1.176 96 R HN 0.099 nan 8.270 nan 0.000 0.518 97 P HA 0.058 nan 4.420 nan 0.000 0.274 97 P C -0.114 177.033 177.300 -0.254 0.000 1.260 97 P CA -0.868 62.083 63.100 -0.248 0.000 0.793 97 P CB 0.526 32.091 31.700 -0.225 0.000 1.048 98 L N 2.187 123.285 121.223 -0.208 0.000 2.640 98 L HA -0.091 4.249 4.340 -0.000 0.000 0.280 98 L C 0.722 177.439 176.870 -0.254 0.000 1.229 98 L CA 0.932 55.634 54.840 -0.229 0.000 0.919 98 L CB -1.317 40.633 42.059 -0.181 0.000 1.168 98 L HN 0.400 nan 8.230 nan 0.000 0.496 99 L N 2.219 123.263 121.223 -0.297 0.000 4.982 99 L HA -0.290 4.050 4.340 -0.000 0.000 0.402 99 L C 0.975 177.798 176.870 -0.079 0.000 0.863 99 L CA 0.723 55.407 54.840 -0.259 0.000 1.876 99 L CB -1.980 39.790 42.059 -0.481 0.000 1.554 99 L HN 0.874 nan 8.230 nan 0.000 0.603 100 A N 0.241 122.981 122.820 -0.134 0.000 2.327 100 A HA 0.490 4.810 4.320 -0.000 0.000 0.255 100 A C 1.016 178.610 177.584 0.015 0.000 1.099 100 A CA 0.800 52.798 52.037 -0.065 0.000 0.801 100 A CB -0.073 18.731 19.000 -0.327 0.000 1.062 100 A HN 0.553 nan 8.150 nan 0.000 0.496 101 N N -0.332 118.408 118.700 0.067 0.000 2.714 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.252 101 N C -0.629 174.830 175.510 -0.084 0.000 1.014 101 N CA 1.029 54.005 53.050 -0.124 0.000 0.735 101 N CB -0.820 37.489 38.487 -0.297 0.000 0.924 101 N HN 0.681 nan 8.380 nan 0.000 0.540 102 D N 1.095 121.526 120.400 0.050 0.000 2.885 102 D HA 0.138 4.778 4.640 -0.000 0.000 0.234 102 D C -0.165 176.061 176.300 -0.123 0.000 1.129 102 D CA -0.055 53.995 54.000 0.083 0.000 0.991 102 D CB -0.277 40.679 40.800 0.260 0.000 1.137 102 D HN 0.569 nan 8.370 nan 0.000 0.459 103 L N -1.801 119.244 121.223 -0.297 0.000 2.354 103 L HA 0.737 5.076 4.340 -0.000 0.000 0.264 103 L C -0.855 175.916 176.870 -0.166 0.000 1.008 103 L CA -1.120 53.575 54.840 -0.240 0.000 0.819 103 L CB 2.343 44.204 42.059 -0.330 0.000 1.339 103 L HN -0.059 nan 8.230 nan 0.000 0.420 104 M N 3.329 122.928 119.600 -0.001 0.000 2.365 104 M HA 0.512 4.991 4.480 -0.000 0.000 0.287 104 M C -2.325 174.091 176.300 0.194 0.000 1.154 104 M CA -0.470 54.919 55.300 0.148 0.000 0.941 104 M CB 2.448 35.105 32.600 0.094 0.000 1.704 104 M HN 0.753 nan 8.290 nan 0.000 0.479 105 L N 5.496 126.889 121.223 0.283 0.000 2.275 105 L HA 0.543 4.882 4.340 -0.000 0.000 0.288 105 L C -0.739 176.312 176.870 0.303 0.000 1.046 105 L CA -0.488 54.476 54.840 0.207 0.000 0.805 105 L CB 1.484 43.517 42.059 -0.044 0.000 1.193 105 L HN 0.669 nan 8.230 nan 0.000 0.426 106 I N 4.017 124.731 120.570 0.240 0.000 2.339 106 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 106 I C 0.055 176.254 176.117 0.136 0.000 0.994 106 I CA -0.568 60.797 61.300 0.108 0.000 1.191 106 I CB 1.551 39.425 38.000 -0.208 0.000 1.343 106 I HN 0.528 nan 8.210 nan 0.000 0.458 107 K N 7.439 127.757 120.400 -0.136 0.000 2.248 107 K HA 0.464 4.784 4.320 -0.000 0.000 0.281 107 K C -0.743 175.612 176.600 -0.408 0.000 1.054 107 K CA -0.548 55.255 56.287 -0.807 0.000 0.903 107 K CB 0.735 32.500 32.500 -1.226 0.000 1.077 107 K HN 0.518 nan 8.250 nan 0.000 0.474 108 L N 4.088 125.091 121.223 -0.368 0.000 2.439 108 L HA 0.018 4.357 4.340 -0.000 0.000 0.269 108 L C 1.205 177.962 176.870 -0.188 0.000 1.179 108 L CA -0.505 54.221 54.840 -0.191 0.000 0.828 108 L CB 0.560 42.542 42.059 -0.129 0.000 1.106 108 L HN 0.757 nan 8.230 nan 0.000 0.467 109 D N 0.922 121.257 120.400 -0.108 0.000 2.088 109 D HA -0.152 4.488 4.640 -0.000 0.000 0.191 109 D C 0.698 176.945 176.300 -0.089 0.000 0.992 109 D CA 1.451 55.397 54.000 -0.091 0.000 0.831 109 D CB 0.197 40.965 40.800 -0.053 0.000 0.973 109 D HN 0.603 nan 8.370 nan 0.000 0.447 110 E N 0.805 120.965 120.200 -0.066 0.000 2.133 110 E HA 0.236 4.586 4.350 -0.000 0.000 0.274 110 E C -0.668 175.904 176.600 -0.048 0.000 0.930 110 E CA -0.354 56.015 56.400 -0.051 0.000 0.770 110 E CB 1.298 30.978 29.700 -0.033 0.000 1.104 110 E HN -0.089 nan 8.360 nan 0.000 0.403 111 S N 3.435 119.109 115.700 -0.043 0.000 2.558 111 S HA 0.023 4.493 4.470 -0.000 0.000 0.293 111 S C 0.325 174.923 174.600 -0.003 0.000 1.292 111 S CA -0.285 57.906 58.200 -0.014 0.000 1.063 111 S CB 0.078 63.285 63.200 0.011 0.000 0.831 111 S HN 0.444 nan 8.310 nan 0.000 0.499 112 V N 3.148 123.068 119.914 0.010 0.000 2.997 112 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 112 V C 0.237 176.334 176.094 0.005 0.000 1.066 112 V CA -0.850 61.454 62.300 0.008 0.000 1.039 112 V CB 1.456 33.289 31.823 0.017 0.000 1.081 112 V HN 0.807 nan 8.190 nan 0.000 0.467 113 S N 1.537 117.237 115.700 0.000 0.000 2.422 113 S HA 0.322 4.792 4.470 -0.000 0.000 0.308 113 S C -0.132 174.467 174.600 -0.003 0.000 1.097 113 S CA -0.466 57.732 58.200 -0.005 0.000 1.099 113 S CB 0.353 63.548 63.200 -0.008 0.000 0.976 113 S HN 0.861 nan 8.310 nan 0.000 0.471 114 E N 2.780 122.978 120.200 -0.003 0.000 2.562 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.241 114 E C 0.731 177.327 176.600 -0.006 0.000 1.136 114 E CA -0.061 56.340 56.400 0.002 0.000 0.952 114 E CB 0.138 29.839 29.700 0.002 0.000 0.975 114 E HN 0.604 nan 8.360 nan 0.000 0.494 115 S N 2.289 117.983 115.700 -0.010 0.000 2.566 115 S HA 0.089 4.559 4.470 -0.000 0.000 0.277 115 S C 0.989 175.569 174.600 -0.033 0.000 1.150 115 S CA -0.532 57.654 58.200 -0.024 0.000 1.032 115 S CB 1.153 64.335 63.200 -0.030 0.000 1.157 115 S HN 0.466 nan 8.310 nan 0.000 0.507 116 D N 0.337 120.705 120.400 -0.053 0.000 2.149 116 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 116 D C 1.655 177.903 176.300 -0.086 0.000 0.972 116 D CA 1.899 55.858 54.000 -0.069 0.000 0.835 116 D CB -0.255 40.493 40.800 -0.088 0.000 0.966 116 D HN 0.767 nan 8.370 nan 0.000 0.476 117 T N -1.920 112.571 114.554 -0.105 0.000 3.105 117 T HA 0.329 4.679 4.350 -0.000 0.000 0.253 117 T C 0.869 175.558 174.700 -0.017 0.000 1.047 117 T CA -0.277 61.771 62.100 -0.087 0.000 0.944 117 T CB 0.223 68.957 68.868 -0.224 0.000 1.016 117 T HN -0.000 nan 8.240 nan 0.000 0.544 118 I N 1.491 122.047 120.570 -0.022 0.000 2.583 118 I HA 0.468 4.638 4.170 -0.000 0.000 0.276 118 I C -0.484 175.642 176.117 0.015 0.000 1.089 118 I CA -0.735 60.566 61.300 0.001 0.000 1.103 118 I CB 1.504 39.514 38.000 0.016 0.000 1.209 118 I HN 0.058 nan 8.210 nan 0.000 0.484 119 R N 3.376 123.893 120.500 0.028 0.000 2.807 119 R HA 0.657 4.997 4.340 -0.000 0.000 0.276 119 R C -0.255 176.151 176.300 0.178 0.000 0.979 119 R CA -0.396 55.753 56.100 0.081 0.000 0.928 119 R CB 2.254 32.602 30.300 0.079 0.000 1.191 119 R HN 0.622 nan 8.270 nan 0.000 0.471 120 S N 3.102 118.900 115.700 0.163 0.000 2.652 120 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 120 S C 0.024 174.753 174.600 0.214 0.000 1.243 120 S CA -0.769 57.552 58.200 0.201 0.000 0.999 120 S CB 1.042 64.318 63.200 0.127 0.000 0.973 120 S HN 0.586 nan 8.310 nan 0.000 0.544 121 I N 1.044 121.704 120.570 0.149 0.000 2.892 121 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 121 I C -0.509 175.547 176.117 -0.102 0.000 1.078 121 I CA -0.633 60.625 61.300 -0.071 0.000 1.032 121 I CB 2.264 39.965 38.000 -0.498 0.000 1.229 121 I HN 0.964 nan 8.210 nan 0.000 0.435 122 S N 5.856 121.455 115.700 -0.169 0.000 2.608 122 S HA 0.623 5.093 4.470 -0.000 0.000 0.291 122 S C -0.436 174.153 174.600 -0.018 0.000 1.146 122 S CA -0.783 57.374 58.200 -0.072 0.000 1.043 122 S CB 1.481 64.644 63.200 -0.062 0.000 1.037 122 S HN 0.467 nan 8.310 nan 0.000 0.520 123 I N 1.942 122.551 120.570 0.065 0.000 2.395 123 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 123 I C 0.842 177.054 176.117 0.159 0.000 1.023 123 I CA -0.572 60.785 61.300 0.094 0.000 1.350 123 I CB 0.933 38.982 38.000 0.082 0.000 1.409 123 I HN 0.876 nan 8.210 nan 0.000 0.507 124 A N 5.355 128.257 122.820 0.137 0.000 2.540 124 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 124 A C 0.558 178.099 177.584 -0.071 0.000 1.061 124 A CA 0.027 52.054 52.037 -0.017 0.000 0.758 124 A CB 0.005 18.939 19.000 -0.110 0.000 0.991 124 A HN 0.820 nan 8.150 nan 0.000 0.502 128 c N 2.403 120.896 118.600 -0.178 0.000 2.539 128 c HA 0.455 5.025 4.570 -0.000 0.000 0.392 128 c C -1.942 171.995 174.090 -0.255 0.000 1.269 128 c CA -0.802 55.399 56.329 -0.214 0.000 2.250 128 c CB -0.203 42.206 42.510 -0.168 0.000 2.584 128 c HN 0.571 nan 8.230 nan 0.000 0.589 129 P HA 0.070 nan 4.420 nan 0.000 0.264 129 P C 0.054 177.227 177.300 -0.211 0.000 1.173 129 P CA 0.656 63.515 63.100 -0.402 0.000 0.761 129 P CB 0.291 31.537 31.700 -0.758 0.000 0.794 133 G N 1.290 110.093 108.800 0.006 0.000 2.320 133 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 133 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 133 G C 0.482 175.381 174.900 -0.002 0.000 1.033 133 G CA 0.448 45.550 45.100 0.003 0.000 0.620 133 G HN 1.350 nan 8.290 nan 0.000 0.517 134 N N 1.329 120.022 118.700 -0.012 0.000 2.412 134 N HA 0.295 5.035 4.740 -0.000 0.000 0.258 134 N C 0.133 175.637 175.510 -0.011 0.000 1.236 134 N CA 1.185 54.224 53.050 -0.019 0.000 0.882 134 N CB 0.938 39.401 38.487 -0.040 0.000 1.066 134 N HN 0.435 nan 8.380 nan 0.000 0.465 135 S N 2.644 118.339 115.700 -0.008 0.000 2.508 135 S HA 0.579 5.049 4.470 -0.000 0.000 0.284 135 S C -0.315 174.281 174.600 -0.008 0.000 1.192 135 S CA -0.522 57.676 58.200 -0.003 0.000 1.070 135 S CB 0.243 63.444 63.200 0.002 0.000 1.004 135 S HN 0.573 nan 8.310 nan 0.000 0.493 136 c N 3.351 121.943 118.600 -0.012 0.000 3.259 136 c HA 0.803 5.373 4.570 -0.000 0.000 0.328 136 c C -0.638 173.443 174.090 -0.015 0.000 1.425 136 c CA -0.952 55.364 56.329 -0.020 0.000 1.465 136 c CB 1.000 43.482 42.510 -0.047 0.000 1.890 136 c HN 0.943 nan 8.230 nan 0.000 0.450 137 L N 1.213 122.430 121.223 -0.010 0.000 2.388 137 L HA 0.967 5.307 4.340 -0.000 0.000 0.264 137 L C -0.846 176.030 176.870 0.011 0.000 0.998 137 L CA -0.235 54.611 54.840 0.011 0.000 0.817 137 L CB 1.825 43.909 42.059 0.042 0.000 1.338 137 L HN 0.739 nan 8.230 nan 0.000 0.414 138 V N 2.558 122.487 119.914 0.025 0.000 2.925 138 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 138 V C -1.145 174.971 176.094 0.037 0.000 1.104 138 V CA 0.527 62.857 62.300 0.050 0.000 0.954 138 V CB 2.365 34.240 31.823 0.087 0.000 1.022 138 V HN 1.124 nan 8.190 nan 0.000 0.427 139 S N 3.156 118.872 115.700 0.027 0.000 2.564 139 S HA 1.056 5.525 4.470 -0.000 0.000 0.274 139 S C -0.266 174.260 174.600 -0.122 0.000 1.124 139 S CA -0.175 57.982 58.200 -0.072 0.000 0.869 139 S CB 1.589 64.729 63.200 -0.100 0.000 1.105 139 S HN 2.398 nan 8.310 nan 0.000 0.472 140 G N -0.149 108.491 108.800 -0.266 0.000 2.328 140 G HA2 0.398 4.358 3.960 -0.000 0.000 0.295 140 G HA3 0.398 4.358 3.960 -0.000 0.000 0.295 140 G C -1.311 173.418 174.900 -0.286 0.000 1.413 140 G CA -0.809 44.138 45.100 -0.255 0.000 0.817 140 G HN 0.651 nan 8.290 nan 0.000 0.546 141 W N 1.205 122.492 121.300 -0.021 0.000 3.194 141 W HA 0.377 5.037 4.660 -0.000 0.000 0.408 141 W C 1.104 177.618 176.519 -0.009 0.000 1.072 141 W CA -0.129 57.196 57.345 -0.033 0.000 1.953 141 W CB 0.822 30.252 29.460 -0.050 0.000 1.091 141 W HN 0.797 nan 8.180 nan 0.000 0.699 142 G N 0.872 109.769 108.800 0.162 0.000 2.651 142 G HA2 0.291 4.251 3.960 -0.000 0.000 0.260 142 G HA3 0.291 4.251 3.960 -0.000 0.000 0.260 142 G C -0.298 174.659 174.900 0.095 0.000 1.216 142 G CA -0.636 44.539 45.100 0.125 0.000 0.913 142 G HN -0.106 nan 8.290 nan 0.000 0.535 143 L N -0.579 120.694 121.223 0.083 0.000 2.529 143 L HA 0.061 4.401 4.340 -0.000 0.000 0.287 143 L C 0.869 177.770 176.870 0.051 0.000 1.241 143 L CA 0.668 55.546 54.840 0.065 0.000 0.857 143 L CB 0.140 42.234 42.059 0.059 0.000 1.113 143 L HN 0.263 nan 8.230 nan 0.000 0.504 144 L N 1.840 123.088 121.223 0.043 0.000 2.416 144 L HA 0.416 4.755 4.340 -0.000 0.000 0.263 144 L C 1.555 178.443 176.870 0.030 0.000 1.065 144 L CA -0.425 54.435 54.840 0.033 0.000 0.798 144 L CB 0.593 42.669 42.059 0.028 0.000 1.267 144 L HN 0.778 nan 8.230 nan 0.000 0.467 145 A N 0.793 123.628 122.820 0.026 0.000 2.032 145 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 145 A C 1.489 179.087 177.584 0.024 0.000 1.165 145 A CA 2.185 54.236 52.037 0.024 0.000 0.645 145 A CB -1.038 17.974 19.000 0.021 0.000 0.807 145 A HN 0.930 nan 8.150 nan 0.000 0.453 146 N N -0.875 117.839 118.700 0.023 0.000 2.383 146 N HA 0.370 5.110 4.740 -0.000 0.000 0.192 146 N C 0.875 176.400 175.510 0.025 0.000 1.141 146 N CA 0.821 53.884 53.050 0.022 0.000 0.851 146 N CB -0.446 38.054 38.487 0.021 0.000 0.976 146 N HN 0.839 nan 8.380 nan 0.000 0.465 151 M N 4.023 123.653 119.600 0.050 0.000 2.211 151 M HA 0.335 4.815 4.480 -0.000 0.000 0.356 151 M C -1.738 174.602 176.300 0.067 0.000 1.216 151 M CA -1.936 53.404 55.300 0.067 0.000 1.134 151 M CB 0.414 33.054 32.600 0.067 0.000 1.564 151 M HN 0.270 nan 8.290 nan 0.000 0.463 152 P HA 0.257 nan 4.420 nan 0.000 0.276 152 P C 0.302 177.663 177.300 0.102 0.000 1.252 152 P CA -0.143 63.002 63.100 0.076 0.000 0.802 152 P CB 0.475 32.208 31.700 0.056 0.000 1.035 153 T N -2.400 112.195 114.554 0.068 0.000 3.035 153 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 153 T C 1.033 175.783 174.700 0.082 0.000 1.078 153 T CA 0.405 62.544 62.100 0.064 0.000 1.132 153 T CB -0.503 68.388 68.868 0.038 0.000 0.900 153 T HN 0.417 nan 8.240 nan 0.000 0.480 154 V N -1.168 118.759 119.914 0.022 0.000 3.126 154 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 154 V C -0.313 175.603 176.094 -0.296 0.000 1.138 154 V CA -1.976 60.226 62.300 -0.163 0.000 1.034 154 V CB 1.420 32.973 31.823 -0.450 0.000 1.075 154 V HN 0.167 nan 8.190 nan 0.000 0.442 155 L N 2.579 123.408 121.223 -0.658 0.000 2.499 155 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 155 L C 0.240 176.781 176.870 -0.548 0.000 1.195 155 L CA 0.979 55.194 54.840 -1.041 0.000 0.882 155 L CB -0.045 41.403 42.059 -1.019 0.000 1.133 155 L HN 0.821 nan 8.230 nan 0.000 0.483 156 Q N 3.816 123.340 119.800 -0.460 0.000 2.205 156 Q HA 0.473 4.813 4.340 -0.000 0.000 0.249 156 Q C -0.988 174.907 176.000 -0.175 0.000 0.948 156 Q CA -0.313 55.355 55.803 -0.224 0.000 0.895 156 Q CB 1.860 30.514 28.738 -0.141 0.000 1.249 156 Q HN 0.763 nan 8.270 nan 0.000 0.458 157 c N 0.542 119.087 118.600 -0.092 0.000 2.783 157 c HA 0.834 5.404 4.570 -0.000 0.000 0.312 157 c C -0.627 173.451 174.090 -0.019 0.000 1.182 157 c CA -0.557 55.741 56.329 -0.051 0.000 1.432 157 c CB 1.926 44.414 42.510 -0.036 0.000 1.933 157 c HN 0.630 nan 8.230 nan 0.000 0.473 158 V N 3.332 123.246 119.914 -0.000 0.000 3.204 158 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 158 V C -1.586 174.518 176.094 0.018 0.000 1.328 158 V CA -0.479 61.828 62.300 0.011 0.000 1.035 158 V CB 2.726 34.560 31.823 0.018 0.000 1.095 158 V HN 0.981 nan 8.190 nan 0.000 0.442 159 N N 1.429 120.139 118.700 0.018 0.000 2.399 159 N HA 0.805 5.545 4.740 -0.000 0.000 0.295 159 N C -1.083 174.438 175.510 0.019 0.000 1.048 159 N CA -0.313 52.747 53.050 0.016 0.000 0.886 159 N CB 2.064 40.559 38.487 0.014 0.000 1.185 159 N HN 0.747 nan 8.380 nan 0.000 0.487 160 V N -1.386 118.535 119.914 0.012 0.000 3.049 160 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 160 V C -0.459 175.643 176.094 0.013 0.000 1.148 160 V CA -0.839 61.474 62.300 0.022 0.000 0.990 160 V CB 1.878 33.725 31.823 0.039 0.000 1.039 160 V HN 0.536 nan 8.190 nan 0.000 0.430 161 S N 1.361 117.077 115.700 0.027 0.000 2.593 161 S HA 0.705 5.175 4.470 -0.000 0.000 0.297 161 S C -0.120 174.509 174.600 0.049 0.000 1.112 161 S CA -0.644 57.572 58.200 0.026 0.000 1.043 161 S CB 1.774 64.987 63.200 0.022 0.000 1.054 161 S HN 0.843 nan 8.310 nan 0.000 0.516 162 V N 2.701 122.646 119.914 0.052 0.000 2.673 162 V HA 0.108 4.228 4.120 -0.000 0.000 0.303 162 V C 0.207 176.353 176.094 0.087 0.000 1.046 162 V CA -0.051 62.310 62.300 0.102 0.000 1.126 162 V CB 0.546 32.404 31.823 0.059 0.000 0.934 162 V HN 0.643 nan 8.190 nan 0.000 0.487 163 V N 4.289 124.273 119.914 0.117 0.000 2.713 163 V HA 0.403 4.522 4.120 -0.000 0.000 0.307 163 V C 0.477 176.614 176.094 0.071 0.000 1.052 163 V CA -0.515 61.834 62.300 0.082 0.000 0.967 163 V CB 2.100 33.976 31.823 0.089 0.000 1.019 163 V HN 1.064 nan 8.190 nan 0.000 0.459 164 S N 1.528 117.249 115.700 0.036 0.000 2.579 164 S HA 0.080 4.550 4.470 -0.000 0.000 0.275 164 S C 1.015 175.614 174.600 -0.001 0.000 1.345 164 S CA 0.173 58.383 58.200 0.015 0.000 1.031 164 S CB 0.701 63.900 63.200 -0.002 0.000 0.892 164 S HN 0.859 nan 8.310 nan 0.000 0.529 165 E N 0.997 121.188 120.200 -0.015 0.000 2.058 165 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 165 E C 1.911 178.422 176.600 -0.148 0.000 0.997 165 E CA 1.633 57.992 56.400 -0.069 0.000 0.801 165 E CB -0.198 29.480 29.700 -0.037 0.000 0.746 165 E HN 0.913 nan 8.360 nan 0.000 0.450 166 E N -0.107 120.040 120.200 -0.089 0.000 2.012 166 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 166 E C 2.143 178.689 176.600 -0.090 0.000 1.007 166 E CA 1.874 58.220 56.400 -0.090 0.000 0.816 166 E CB -0.067 29.603 29.700 -0.049 0.000 0.762 166 E HN 0.165 nan 8.360 nan 0.000 0.451 167 V N 1.039 120.923 119.914 -0.051 0.000 2.282 167 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 167 V C 2.695 178.772 176.094 -0.029 0.000 1.057 167 V CA 1.855 64.137 62.300 -0.030 0.000 1.032 167 V CB -0.714 31.107 31.823 -0.003 0.000 0.645 167 V HN 0.643 nan 8.190 nan 0.000 0.447 168 c N 0.843 119.416 118.600 -0.044 0.000 2.393 168 c HA -0.198 4.372 4.570 -0.000 0.000 0.276 168 c C 3.380 177.385 174.090 -0.142 0.000 1.215 168 c CA 1.961 58.276 56.329 -0.023 0.000 1.743 168 c CB -1.082 41.377 42.510 -0.085 0.000 2.044 168 c HN 0.800 nan 8.230 nan 0.000 0.464 169 S N 0.053 115.451 115.700 -0.502 0.000 2.383 169 S HA -0.132 4.337 4.470 -0.000 0.000 0.227 169 S C 1.775 176.312 174.600 -0.105 0.000 1.026 169 S CA 1.420 59.277 58.200 -0.572 0.000 0.981 169 S CB -0.507 62.239 63.200 -0.757 0.000 0.818 169 S HN 0.758 nan 8.310 nan 0.000 0.472 170 K N 0.976 121.329 120.400 -0.078 0.000 2.076 170 K HA 0.237 4.557 4.320 -0.000 0.000 0.204 170 K C 2.083 178.683 176.600 -0.001 0.000 1.051 170 K CA 0.894 57.169 56.287 -0.019 0.000 0.949 170 K CB -0.426 32.057 32.500 -0.028 0.000 0.726 170 K HN 0.275 nan 8.250 nan 0.000 0.443 171 L N -0.077 121.142 121.223 -0.006 0.000 2.261 171 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 171 L C 1.049 177.832 176.870 -0.145 0.000 1.114 171 L CA 1.322 56.118 54.840 -0.073 0.000 0.777 171 L CB 0.035 42.052 42.059 -0.069 0.000 0.910 171 L HN 0.260 nan 8.230 nan 0.000 0.440 172 Y N -2.241 118.101 120.300 0.070 0.000 2.626 172 Y HA 0.152 4.702 4.550 -0.000 0.000 0.248 172 Y C 0.578 176.577 175.900 0.164 0.000 1.147 172 Y CA -1.114 57.072 58.100 0.144 0.000 1.219 172 Y CB 0.384 38.979 38.460 0.226 0.000 1.279 172 Y HN -0.014 nan 8.280 nan 0.000 0.541 173 D N 2.550 123.081 120.400 0.218 0.000 2.488 173 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 173 D C -1.635 174.742 176.300 0.130 0.000 1.138 173 D CA -0.568 53.538 54.000 0.176 0.000 0.873 173 D CB 1.461 42.321 40.800 0.100 0.000 1.183 173 D HN 0.147 nan 8.370 nan 0.000 0.458 174 P HA 0.140 nan 4.420 nan 0.000 0.274 174 P C 1.383 178.767 177.300 0.139 0.000 1.352 174 P CA -0.054 63.119 63.100 0.122 0.000 0.947 174 P CB 0.409 32.152 31.700 0.071 0.000 1.437 175 L N -1.079 120.246 121.223 0.170 0.000 2.395 175 L HA 0.027 4.367 4.340 -0.000 0.000 0.218 175 L C 1.237 178.238 176.870 0.219 0.000 1.130 175 L CA 0.091 55.020 54.840 0.149 0.000 0.826 175 L CB -0.541 41.608 42.059 0.151 0.000 0.941 175 L HN 0.025 nan 8.230 nan 0.000 0.451 176 Y N 0.616 121.038 120.300 0.203 0.000 2.511 176 Y HA 0.131 4.681 4.550 -0.000 0.000 0.332 176 Y C 0.091 176.117 175.900 0.211 0.000 1.177 176 Y CA -0.182 58.037 58.100 0.198 0.000 1.422 176 Y CB 0.316 38.883 38.460 0.179 0.000 1.271 176 Y HN 0.053 nan 8.280 nan 0.000 0.550 177 H N 5.641 124.165 119.070 -0.909 0.000 2.946 177 H HA 0.398 4.954 4.556 -0.000 0.000 0.365 177 H C -2.453 172.356 175.328 -0.864 0.000 1.197 177 H CA -2.535 53.108 56.048 -0.675 0.000 1.131 177 H CB 2.486 32.090 29.762 -0.264 0.000 1.849 177 H HN 0.357 nan 8.280 nan 0.000 0.555 178 P HA -0.062 nan 4.420 nan 0.000 0.231 178 P C 0.237 177.288 177.300 -0.416 0.000 1.158 178 P CA 1.479 64.212 63.100 -0.613 0.000 0.763 178 P CB 0.186 31.567 31.700 -0.532 0.000 0.805 179 S N -1.769 113.737 115.700 -0.323 0.000 2.679 179 S HA 0.267 4.737 4.470 -0.000 0.000 0.233 179 S C 0.574 175.282 174.600 0.180 0.000 0.951 179 S CA -0.323 57.935 58.200 0.095 0.000 0.973 179 S CB -1.074 62.425 63.200 0.499 0.000 0.778 179 S HN 0.082 nan 8.310 nan 0.000 0.477 180 M N -0.355 119.271 119.600 0.044 0.000 2.618 180 M HA 0.862 5.342 4.480 -0.000 0.000 0.281 180 M C -1.401 175.034 176.300 0.226 0.000 1.267 180 M CA -1.248 54.103 55.300 0.086 0.000 0.845 180 M CB 1.603 34.181 32.600 -0.036 0.000 1.732 180 M HN 0.133 nan 8.290 nan 0.000 0.461 181 F N -1.299 118.712 119.950 0.102 0.000 2.686 181 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 181 F C -1.855 174.019 175.800 0.122 0.000 1.128 181 F CA -1.105 56.984 58.000 0.147 0.000 0.946 181 F CB 0.991 40.057 39.000 0.109 0.000 1.336 181 F HN 0.762 nan 8.300 nan 0.000 0.457 182 c N 2.245 120.887 118.600 0.070 0.000 2.376 182 c HA 0.984 5.554 4.570 -0.000 0.000 0.335 182 c C 0.078 174.254 174.090 0.144 0.000 1.229 182 c CA -0.185 56.161 56.329 0.029 0.000 1.867 182 c CB 0.395 42.953 42.510 0.081 0.000 2.319 182 c HN 1.092 nan 8.230 nan 0.000 0.515 183 A N 2.261 125.178 122.820 0.162 0.000 2.488 183 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 183 A C 0.007 177.685 177.584 0.157 0.000 1.044 183 A CA 0.504 52.632 52.037 0.152 0.000 0.693 183 A CB 0.890 19.904 19.000 0.024 0.000 1.272 183 A HN 2.492 nan 8.150 nan 0.000 0.402 184 G N 0.847 109.708 108.800 0.102 0.000 2.481 184 G HA2 0.485 4.444 3.960 -0.000 0.000 0.230 184 G HA3 0.485 4.444 3.960 -0.000 0.000 0.230 184 G C 1.303 176.250 174.900 0.078 0.000 1.210 184 G CA 1.141 46.294 45.100 0.089 0.000 0.936 184 G HN 2.964 nan 8.290 nan 0.000 0.583 185 G N -0.348 108.496 108.800 0.072 0.000 2.370 185 G HA2 0.298 4.258 3.960 -0.000 0.000 0.268 185 G HA3 0.298 4.258 3.960 -0.000 0.000 0.268 185 G C 0.854 175.780 174.900 0.044 0.000 1.122 185 G CA 1.349 46.485 45.100 0.061 0.000 0.963 185 G HN 2.897 nan 8.290 nan 0.000 0.500 186 D N -1.529 118.883 120.400 0.019 0.000 3.015 186 D HA -0.363 4.277 4.640 -0.000 0.000 0.211 186 D C 0.896 177.209 176.300 0.022 0.000 1.178 186 D CA 2.176 56.187 54.000 0.019 0.000 0.905 186 D CB -1.494 39.317 40.800 0.019 0.000 1.057 186 D HN 1.586 nan 8.370 nan 0.000 0.375 187 Q N -1.392 118.423 119.800 0.025 0.000 2.453 187 Q HA -0.256 4.084 4.340 -0.000 0.000 0.294 187 Q C -0.771 175.247 176.000 0.031 0.000 1.295 187 Q CA 1.458 57.277 55.803 0.027 0.000 0.853 187 Q CB -1.086 27.666 28.738 0.023 0.000 1.193 187 Q HN 0.595 nan 8.270 nan 0.000 0.461 188 K N 0.989 121.410 120.400 0.035 0.000 2.211 188 K HA 0.471 4.791 4.320 -0.000 0.000 0.275 188 K C -0.391 176.241 176.600 0.054 0.000 1.024 188 K CA -0.422 55.889 56.287 0.039 0.000 0.887 188 K CB 1.302 33.822 32.500 0.034 0.000 1.084 188 K HN 0.123 nan 8.250 nan 0.000 0.463 189 D N 0.349 120.784 120.400 0.058 0.000 2.725 189 D HA 0.159 4.799 4.640 -0.000 0.000 0.292 189 D C -0.904 175.441 176.300 0.075 0.000 1.288 189 D CA -0.409 53.638 54.000 0.078 0.000 0.784 189 D CB 1.150 41.988 40.800 0.063 0.000 1.308 189 D HN 0.339 nan 8.370 nan 0.000 0.429 190 S N -0.429 115.323 115.700 0.086 0.000 2.671 190 S HA 0.736 5.206 4.470 -0.000 0.000 0.272 190 S C -0.226 174.397 174.600 0.038 0.000 1.174 190 S CA -0.591 57.648 58.200 0.065 0.000 1.004 190 S CB 1.260 64.495 63.200 0.058 0.000 1.077 190 S HN 0.706 nan 8.310 nan 0.000 0.553 191 C N -0.124 119.202 119.300 0.043 0.000 3.284 191 C HA 0.449 4.909 4.460 -0.000 0.000 0.348 191 C C -1.352 173.680 174.990 0.070 0.000 1.448 191 C CA -0.972 58.076 59.018 0.050 0.000 1.223 191 C CB 0.488 28.260 27.740 0.052 0.000 1.588 191 C HN 0.976 nan 8.230 nan 0.000 0.451 192 N N 0.982 119.728 118.700 0.077 0.000 2.294 192 N HA 0.388 5.127 4.740 -0.000 0.000 0.263 192 N C 0.914 176.491 175.510 0.113 0.000 1.281 192 N CA 2.145 55.255 53.050 0.100 0.000 0.846 192 N CB 0.221 38.762 38.487 0.089 0.000 1.061 192 N HN 1.356 nan 8.380 nan 0.000 0.478 193 G N 1.334 110.217 108.800 0.139 0.000 2.195 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 193 G C 0.322 175.305 174.900 0.138 0.000 0.990 193 G CA 0.017 45.203 45.100 0.144 0.000 0.639 193 G HN 0.588 nan 8.290 nan 0.000 0.514 194 D N 0.801 121.273 120.400 0.121 0.000 2.398 194 D HA 0.253 4.893 4.640 -0.000 0.000 0.210 194 D C 1.154 177.512 176.300 0.098 0.000 1.094 194 D CA 0.393 54.457 54.000 0.106 0.000 0.839 194 D CB 0.420 41.270 40.800 0.083 0.000 0.963 194 D HN 0.302 nan 8.370 nan 0.000 0.506 195 S N -0.237 115.532 115.700 0.115 0.000 2.558 195 S HA 0.272 4.742 4.470 -0.000 0.000 0.291 195 S C 1.592 176.201 174.600 0.016 0.000 1.306 195 S CA 0.940 59.200 58.200 0.100 0.000 1.056 195 S CB 0.771 64.080 63.200 0.181 0.000 0.836 195 S HN 0.490 nan 8.310 nan 0.000 0.504 196 G N 2.220 111.020 108.800 0.000 0.000 2.184 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 196 G C 0.468 175.403 174.900 0.058 0.000 0.975 196 G CA 0.086 45.184 45.100 -0.004 0.000 0.642 196 G HN 1.148 nan 8.290 nan 0.000 0.536 197 G N 0.669 109.522 108.800 0.089 0.000 2.636 197 G HA2 0.522 4.482 3.960 -0.000 0.000 0.246 197 G HA3 0.522 4.482 3.960 -0.000 0.000 0.246 197 G C -1.703 173.286 174.900 0.148 0.000 1.216 197 G CA -0.062 45.108 45.100 0.118 0.000 0.854 197 G HN 0.373 nan 8.290 nan 0.000 0.572 198 P HA 0.301 nan 4.420 nan 0.000 0.282 198 P C -1.055 176.309 177.300 0.106 0.000 1.249 198 P CA -0.571 62.608 63.100 0.132 0.000 0.806 198 P CB 1.983 33.779 31.700 0.160 0.000 0.984 199 L N 4.463 125.720 121.223 0.056 0.000 2.377 199 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 199 L C -0.837 176.012 176.870 -0.035 0.000 0.991 199 L CA -0.695 54.127 54.840 -0.030 0.000 0.851 199 L CB 0.542 42.499 42.059 -0.170 0.000 1.218 199 L HN 0.150 nan 8.230 nan 0.000 0.420 200 I N 4.016 124.560 120.570 -0.043 0.000 2.331 200 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 200 I C -0.360 175.735 176.117 -0.038 0.000 0.998 200 I CA -0.412 60.844 61.300 -0.073 0.000 1.267 200 I CB 0.945 38.889 38.000 -0.094 0.000 1.386 200 I HN 0.556 nan 8.210 nan 0.000 0.476 201 c N 5.066 123.651 118.600 -0.025 0.000 2.316 201 c HA 0.348 4.918 4.570 -0.000 0.000 0.324 201 c C 0.604 174.718 174.090 0.039 0.000 1.226 201 c CA -0.738 55.581 56.329 -0.015 0.000 1.450 201 c CB -0.648 41.828 42.510 -0.057 0.000 2.123 201 c HN 0.986 nan 8.230 nan 0.000 0.454 202 N N 2.676 121.403 118.700 0.045 0.000 2.756 202 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 202 N C 0.394 175.996 175.510 0.153 0.000 1.062 202 N CA 0.769 53.873 53.050 0.090 0.000 0.696 202 N CB -1.014 37.527 38.487 0.090 0.000 0.946 202 N HN 1.466 nan 8.380 nan 0.000 0.548 209 L N 2.544 123.721 121.223 -0.076 0.000 2.342 209 L HA 0.328 4.668 4.340 -0.000 0.000 0.285 209 L C 0.732 177.603 176.870 0.003 0.000 1.095 209 L CA 0.487 55.264 54.840 -0.105 0.000 0.843 209 L CB 0.925 42.918 42.059 -0.109 0.000 1.201 209 L HN 0.803 nan 8.230 nan 0.000 0.445 210 Q N 3.483 123.283 119.800 -0.000 0.000 2.226 210 Q HA 0.398 4.738 4.340 -0.000 0.000 0.199 210 Q C 0.501 176.573 176.000 0.119 0.000 0.945 210 Q CA 0.895 56.687 55.803 -0.018 0.000 0.861 210 Q CB 0.502 29.179 28.738 -0.102 0.000 0.953 210 Q HN 0.830 nan 8.270 nan 0.000 0.490 211 G N -1.247 107.687 108.800 0.224 0.000 2.663 211 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 211 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 211 G C -1.916 173.146 174.900 0.271 0.000 1.372 211 G CA -0.814 44.510 45.100 0.373 0.000 0.781 211 G HN 0.076 nan 8.290 nan 0.000 0.491 212 L N 0.239 121.639 121.223 0.295 0.000 2.362 212 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 212 L C 0.028 177.046 176.870 0.247 0.000 1.002 212 L CA -1.188 53.790 54.840 0.230 0.000 0.818 212 L CB 2.399 44.538 42.059 0.133 0.000 1.298 212 L HN 0.279 nan 8.230 nan 0.000 0.420 213 V N 2.050 122.088 119.914 0.207 0.000 2.434 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.281 213 V C 0.842 176.920 176.094 -0.027 0.000 1.005 213 V CA 0.754 63.040 62.300 -0.022 0.000 1.089 213 V CB 0.675 32.529 31.823 0.053 0.000 0.978 213 V HN 0.974 nan 8.190 nan 0.000 0.474 214 S N 4.691 120.305 115.700 -0.143 0.000 2.783 214 S HA 0.461 4.931 4.470 -0.000 0.000 0.205 214 S C 0.130 174.843 174.600 0.188 0.000 0.910 214 S CA 0.417 58.683 58.200 0.111 0.000 0.861 214 S CB 0.337 63.570 63.200 0.054 0.000 0.830 214 S HN 0.742 nan 8.310 nan 0.000 0.630 215 F N -1.558 118.288 119.950 -0.172 0.000 2.985 215 F HA 0.799 5.326 4.527 -0.000 0.000 0.322 215 F C -0.421 175.278 175.800 -0.168 0.000 1.187 215 F CA -0.323 57.591 58.000 -0.145 0.000 0.910 215 F CB 0.971 39.892 39.000 -0.130 0.000 1.411 215 F HN 0.435 nan 8.300 nan 0.000 0.492 216 G N 0.707 109.648 108.800 0.234 0.000 2.387 216 G HA2 0.399 4.358 3.960 -0.000 0.000 0.294 216 G HA3 0.399 4.358 3.960 -0.000 0.000 0.294 216 G C -2.195 172.871 174.900 0.277 0.000 1.509 216 G CA -1.328 43.875 45.100 0.171 0.000 0.806 216 G HN 0.760 nan 8.290 nan 0.000 0.546 217 K N -0.470 120.095 120.400 0.275 0.000 2.336 217 K HA 0.542 4.862 4.320 -0.000 0.000 0.262 217 K C 0.357 177.014 176.600 0.096 0.000 0.992 217 K CA 0.539 56.921 56.287 0.158 0.000 0.927 217 K CB 0.962 33.513 32.500 0.085 0.000 0.956 217 K HN 0.813 nan 8.250 nan 0.000 0.495 218 A N 2.358 125.218 122.820 0.067 0.000 2.374 218 A HA 0.517 4.837 4.320 -0.000 0.000 0.317 218 A C -2.044 175.561 177.584 0.034 0.000 1.094 218 A CA -1.415 50.652 52.037 0.049 0.000 0.765 218 A CB 0.676 19.704 19.000 0.045 0.000 1.268 218 A HN 0.615 nan 8.150 nan 0.000 0.438 219 P HA 0.120 nan 4.420 nan 0.000 0.298 219 P C 1.060 178.383 177.300 0.038 0.000 1.404 219 P CA 0.888 64.008 63.100 0.033 0.000 0.795 219 P CB -0.344 31.372 31.700 0.027 0.000 1.842 220 G N -0.246 108.576 108.800 0.038 0.000 2.468 220 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.311 220 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.311 220 G C 0.178 175.097 174.900 0.031 0.000 0.942 220 G CA 0.546 45.668 45.100 0.036 0.000 0.893 220 G HN 0.604 nan 8.290 nan 0.000 0.513 221 Q N -1.006 118.813 119.800 0.031 0.000 2.293 221 Q HA 0.464 4.803 4.340 -0.000 0.000 0.251 221 Q C 0.543 176.556 176.000 0.023 0.000 0.930 221 Q CA -0.846 54.971 55.803 0.023 0.000 0.893 221 Q CB 1.990 30.739 28.738 0.019 0.000 1.215 221 Q HN 0.113 nan 8.270 nan 0.000 0.425 222 V N 1.980 121.905 119.914 0.017 0.000 2.585 222 V HA 0.128 4.248 4.120 -0.000 0.000 0.296 222 V C 1.294 177.396 176.094 0.012 0.000 1.035 222 V CA 1.663 63.972 62.300 0.016 0.000 1.084 222 V CB 0.433 32.263 31.823 0.012 0.000 0.953 222 V HN 1.146 nan 8.190 nan 0.000 0.483 223 G N 3.904 112.714 108.800 0.017 0.000 2.179 223 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.260 223 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.260 223 G C -0.007 174.897 174.900 0.007 0.000 0.977 223 G CA 0.032 45.137 45.100 0.010 0.000 0.641 223 G HN 1.034 nan 8.290 nan 0.000 0.533 224 V N 2.144 122.071 119.914 0.022 0.000 2.327 224 V HA 0.443 4.563 4.120 -0.000 0.000 0.272 224 V C -1.536 174.610 176.094 0.087 0.000 1.019 224 V CA -1.376 60.942 62.300 0.029 0.000 0.814 224 V CB 1.590 33.420 31.823 0.011 0.000 1.040 224 V HN 0.232 nan 8.190 nan 0.000 0.440 225 P HA 0.307 nan 4.420 nan 0.000 0.274 225 P C 0.298 177.675 177.300 0.130 0.000 1.256 225 P CA 0.191 63.371 63.100 0.133 0.000 0.795 225 P CB 1.289 33.073 31.700 0.139 0.000 1.038 226 G N -0.547 108.271 108.800 0.029 0.000 2.462 226 G HA2 0.511 4.471 3.960 -0.000 0.000 0.319 226 G HA3 0.511 4.471 3.960 -0.000 0.000 0.319 226 G C -0.860 173.769 174.900 -0.452 0.000 1.171 226 G CA -0.573 44.410 45.100 -0.195 0.000 0.920 226 G HN 0.342 nan 8.290 nan 0.000 0.499 227 V N 0.270 119.659 119.914 -0.874 0.000 2.547 227 V HA 0.545 4.664 4.120 -0.000 0.000 0.299 227 V C -1.044 174.404 176.094 -1.077 0.000 1.040 227 V CA -0.565 61.119 62.300 -1.027 0.000 0.913 227 V CB 1.125 31.942 31.823 -1.678 0.000 0.992 227 V HN 0.626 nan 8.190 nan 0.000 0.449 228 Y N 0.163 120.040 120.300 -0.704 0.000 2.512 228 Y HA 0.452 5.001 4.550 -0.000 0.000 0.348 228 Y C 0.640 176.327 175.900 -0.356 0.000 0.990 228 Y CA -0.856 56.914 58.100 -0.550 0.000 1.033 228 Y CB 1.968 39.952 38.460 -0.793 0.000 1.259 228 Y HN 0.551 nan 8.280 nan 0.000 0.461 229 T N 1.829 116.436 114.554 0.089 0.000 2.853 229 T HA -0.023 4.327 4.350 -0.000 0.000 0.298 229 T C 0.228 175.194 174.700 0.442 0.000 0.978 229 T CA -0.182 62.047 62.100 0.215 0.000 1.152 229 T CB -0.090 68.874 68.868 0.159 0.000 0.914 229 T HN 0.389 nan 8.240 nan 0.000 0.539 230 N N 3.470 122.473 118.700 0.506 0.000 2.895 230 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 230 N C 1.187 176.910 175.510 0.355 0.000 1.185 230 N CA -0.305 53.051 53.050 0.510 0.000 1.106 230 N CB -0.472 38.226 38.487 0.351 0.000 1.422 230 N HN 0.550 nan 8.380 nan 0.000 0.521 231 L N 0.620 122.056 121.223 0.356 0.000 2.081 231 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 231 L C 2.371 179.349 176.870 0.181 0.000 1.080 231 L CA 1.002 56.042 54.840 0.333 0.000 0.754 231 L CB -0.818 41.383 42.059 0.237 0.000 0.893 231 L HN 0.614 nan 8.230 nan 0.000 0.433 232 c N -1.357 117.264 118.600 0.035 0.000 2.421 232 c HA -0.063 4.507 4.570 -0.000 0.000 0.296 232 c C 2.228 176.260 174.090 -0.096 0.000 1.470 232 c CA -0.044 56.260 56.329 -0.043 0.000 1.779 232 c CB -1.004 41.437 42.510 -0.115 0.000 1.715 232 c HN 0.356 nan 8.230 nan 0.000 0.564 233 K N 0.082 120.366 120.400 -0.193 0.000 2.379 233 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 233 K C 0.264 176.479 176.600 -0.643 0.000 1.031 233 K CA 0.564 56.555 56.287 -0.494 0.000 1.037 233 K CB -0.087 31.952 32.500 -0.770 0.000 0.824 233 K HN 0.656 nan 8.250 nan 0.000 0.516 234 F N 0.677 120.676 119.950 0.082 0.000 2.764 234 F HA 0.079 4.605 4.527 -0.000 0.000 0.310 234 F C 1.770 177.693 175.800 0.205 0.000 1.124 234 F CA -0.270 57.832 58.000 0.169 0.000 1.252 234 F CB -0.130 38.979 39.000 0.181 0.000 1.010 234 F HN -0.116 nan 8.300 nan 0.000 0.518 235 T N -2.189 112.498 114.554 0.222 0.000 2.622 235 T HA -0.290 4.060 4.350 -0.000 0.000 0.266 235 T C 1.849 176.638 174.700 0.148 0.000 1.047 235 T CA 1.857 64.049 62.100 0.154 0.000 1.159 235 T CB -0.453 68.459 68.868 0.072 0.000 0.863 235 T HN 0.428 nan 8.240 nan 0.000 0.422 236 E N -0.077 120.204 120.200 0.136 0.000 2.086 236 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 236 E C 1.952 178.648 176.600 0.160 0.000 1.012 236 E CA 1.630 58.100 56.400 0.117 0.000 0.812 236 E CB -0.447 29.317 29.700 0.106 0.000 0.743 236 E HN 0.729 nan 8.360 nan 0.000 0.453 237 W N 1.158 122.515 121.300 0.095 0.000 2.355 237 W HA -0.154 4.506 4.660 -0.000 0.000 0.309 237 W C 1.944 178.467 176.519 0.007 0.000 1.206 237 W CA 1.963 59.355 57.345 0.079 0.000 1.284 237 W CB -0.332 29.253 29.460 0.207 0.000 1.145 237 W HN 0.078 nan 8.180 nan 0.000 0.502 238 I N 0.440 121.135 120.570 0.208 0.000 2.335 238 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 238 I C 2.223 178.153 176.117 -0.310 0.000 1.129 238 I CA 1.744 62.983 61.300 -0.103 0.000 1.402 238 I CB -0.660 37.393 38.000 0.088 0.000 1.069 238 I HN 0.042 nan 8.210 nan 0.000 0.424 239 E N 1.425 121.525 120.200 -0.167 0.000 2.016 239 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 239 E C 2.091 178.537 176.600 -0.258 0.000 0.985 239 E CA 1.268 57.559 56.400 -0.182 0.000 0.802 239 E CB -0.135 29.521 29.700 -0.073 0.000 0.762 239 E HN 0.184 nan 8.360 nan 0.000 0.448 240 K N -0.723 119.543 120.400 -0.223 0.000 2.293 240 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 240 K C 1.639 178.034 176.600 -0.341 0.000 1.045 240 K CA 1.752 57.906 56.287 -0.221 0.000 0.933 240 K CB -0.093 32.316 32.500 -0.152 0.000 0.736 240 K HN 0.126 nan 8.250 nan 0.000 0.463 241 T N -0.418 113.794 114.554 -0.569 0.000 2.837 241 T HA -0.032 4.317 4.350 -0.000 0.000 0.248 241 T C 1.741 176.008 174.700 -0.721 0.000 1.033 241 T CA 0.929 62.611 62.100 -0.697 0.000 1.150 241 T CB -0.073 68.108 68.868 -1.146 0.000 0.865 241 T HN -0.046 nan 8.240 nan 0.000 0.425 242 V N 1.597 120.933 119.914 -0.963 0.000 2.324 242 V HA -0.202 3.917 4.120 -0.000 0.000 0.250 242 V C 2.460 178.273 176.094 -0.467 0.000 1.060 242 V CA 1.820 63.357 62.300 -1.272 0.000 1.042 242 V CB -0.521 30.634 31.823 -1.112 0.000 0.650 242 V HN 0.344 nan 8.190 nan 0.000 0.450 243 Q N 0.059 119.683 119.800 -0.293 0.000 1.669 243 Q HA 0.247 4.587 4.340 -0.000 0.000 0.410 243 Q C 1.273 177.245 176.000 -0.047 0.000 0.936 243 Q CA 1.248 56.991 55.803 -0.100 0.000 0.895 243 Q CB -0.803 27.887 28.738 -0.080 0.000 0.941 243 Q HN 0.582 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.781 122.820 -0.064 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 244 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486