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 1k8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQHSLQYFHT AVSRPGLGEP WFISVGYVDD TQFVRFDSDA ENPRMEPRAR DATA SEQUENCE WMEQEGPEYW ERETQIAKGH EQSFRGSLRT AQSYYNQSKG GSHTLQWMYG DATA SEQUENCE cDMGSDGRLL RGYLQFAYEG RDYIALNEDL KTWTAVDMAA QITRRKWEQA DATA SEQUENCE GIAEKDQAYL EGTcMQSLRR YLELGKETLL RTDPPKAHVT HHPRSYGAVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcH VNHEGLPEPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.654 174.900 -0.410 0.000 0.946 1 G CA 0.000 44.952 45.100 -0.247 0.000 0.502 2 Q N 1.027 120.572 119.800 -0.425 0.000 2.245 2 Q HA 0.640 4.979 4.340 -0.001 0.000 0.256 2 Q C -0.645 175.057 176.000 -0.497 0.000 0.942 2 Q CA -0.806 54.782 55.803 -0.358 0.000 0.896 2 Q CB 1.431 30.066 28.738 -0.172 0.000 1.272 2 Q HN 0.557 nan 8.270 nan 0.000 0.442 3 H N 0.270 119.345 119.070 0.008 0.000 2.864 3 H HA 0.662 5.217 4.556 -0.001 0.000 0.354 3 H C -0.948 174.410 175.328 0.051 0.000 1.208 3 H CA -0.688 55.374 56.048 0.023 0.000 1.191 3 H CB 2.139 31.907 29.762 0.010 0.000 1.889 3 H HN 0.768 nan 8.280 nan 0.000 0.574 4 S N 0.486 116.320 115.700 0.224 0.000 2.552 4 S HA 0.425 4.895 4.470 -0.001 0.000 0.272 4 S C -1.590 173.110 174.600 0.167 0.000 1.150 4 S CA -1.003 57.311 58.200 0.189 0.000 0.849 4 S CB 1.714 65.041 63.200 0.213 0.000 1.113 4 S HN 0.502 nan 8.310 nan 0.000 0.458 5 L N 1.773 123.083 121.223 0.145 0.000 2.349 5 L HA 0.598 4.938 4.340 -0.001 0.000 0.278 5 L C -1.337 175.578 176.870 0.075 0.000 0.996 5 L CA -0.305 54.602 54.840 0.112 0.000 0.825 5 L CB 1.617 43.765 42.059 0.148 0.000 1.243 5 L HN 0.966 nan 8.230 nan 0.000 0.412 6 Q N 4.095 123.914 119.800 0.031 0.000 2.372 6 Q HA 0.452 4.791 4.340 -0.001 0.000 0.273 6 Q C -1.943 173.900 176.000 -0.262 0.000 1.078 6 Q CA -0.640 55.133 55.803 -0.051 0.000 0.806 6 Q CB 3.164 32.000 28.738 0.163 0.000 1.332 6 Q HN 0.489 nan 8.270 nan 0.000 0.435 7 Y N 0.896 120.971 120.300 -0.376 0.000 2.376 7 Y HA 0.526 5.076 4.550 -0.001 0.000 0.340 7 Y C -0.896 174.552 175.900 -0.754 0.000 0.965 7 Y CA -0.705 57.105 58.100 -0.484 0.000 1.078 7 Y CB 1.248 39.247 38.460 -0.768 0.000 1.193 7 Y HN 0.497 nan 8.280 nan 0.000 0.452 8 F N 2.679 122.380 119.950 -0.416 0.000 2.495 8 F HA 0.492 5.018 4.527 -0.001 0.000 0.327 8 F C -0.045 175.374 175.800 -0.634 0.000 1.103 8 F CA -0.961 56.821 58.000 -0.363 0.000 0.949 8 F CB 1.244 40.153 39.000 -0.151 0.000 1.142 8 F HN 0.414 nan 8.300 nan 0.000 0.457 9 H N 1.069 120.103 119.070 -0.059 0.000 2.637 9 H HA 0.576 5.132 4.556 -0.001 0.000 0.363 9 H C -1.058 174.210 175.328 -0.099 0.000 1.131 9 H CA -0.769 55.140 56.048 -0.232 0.000 1.183 9 H CB 2.428 32.104 29.762 -0.143 0.000 1.637 9 H HN 0.450 nan 8.280 nan 0.000 0.531 10 T N 1.739 116.128 114.554 -0.274 0.000 3.011 10 T HA 0.524 4.873 4.350 -0.001 0.000 0.303 10 T C -0.699 173.911 174.700 -0.150 0.000 0.997 10 T CA -0.661 61.384 62.100 -0.092 0.000 1.007 10 T CB 1.491 70.244 68.868 -0.191 0.000 1.017 10 T HN 0.720 nan 8.240 nan 0.000 0.443 11 A N 2.895 125.884 122.820 0.282 0.000 2.319 11 A HA 0.806 5.125 4.320 -0.001 0.000 0.310 11 A C -0.758 177.044 177.584 0.364 0.000 1.152 11 A CA -0.625 51.659 52.037 0.413 0.000 0.783 11 A CB 0.977 20.465 19.000 0.813 0.000 1.184 11 A HN 0.666 nan 8.150 nan 0.000 0.474 12 V N 3.163 123.300 119.914 0.372 0.000 2.407 12 V HA 0.420 4.539 4.120 -0.001 0.000 0.291 12 V C 0.603 176.900 176.094 0.338 0.000 1.018 12 V CA -0.404 62.122 62.300 0.376 0.000 0.842 12 V CB 1.443 33.574 31.823 0.513 0.000 0.996 12 V HN 1.087 nan 8.190 nan 0.000 0.426 13 S N 5.133 120.989 115.700 0.261 0.000 2.593 13 S HA 0.600 5.069 4.470 -0.001 0.000 0.269 13 S C 0.163 174.849 174.600 0.144 0.000 1.334 13 S CA -0.654 57.675 58.200 0.215 0.000 1.015 13 S CB 0.605 63.940 63.200 0.226 0.000 0.912 13 S HN 0.943 nan 8.310 nan 0.000 0.541 14 R N -0.689 119.884 120.500 0.121 0.000 2.994 14 R HA 0.289 4.628 4.340 -0.001 0.000 0.219 14 R C -3.346 172.992 176.300 0.064 0.000 1.645 14 R CA -1.294 54.849 56.100 0.070 0.000 1.362 14 R CB -0.133 30.205 30.300 0.064 0.000 1.572 14 R HN 0.442 nan 8.270 nan 0.000 0.659 15 P HA -0.047 nan 4.420 nan 0.000 0.264 15 P C 0.870 178.193 177.300 0.039 0.000 1.183 15 P CA 1.828 64.963 63.100 0.057 0.000 0.763 15 P CB 0.874 32.611 31.700 0.062 0.000 0.807 16 G N 1.887 110.710 108.800 0.038 0.000 2.189 16 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.267 16 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.267 16 G C 0.147 175.061 174.900 0.023 0.000 0.975 16 G CA 0.306 45.422 45.100 0.027 0.000 0.644 16 G HN 0.578 nan 8.290 nan 0.000 0.537 17 L N 0.514 121.754 121.223 0.028 0.000 3.186 17 L HA 0.625 4.964 4.340 -0.001 0.000 0.317 17 L C 0.886 177.777 176.870 0.035 0.000 1.296 17 L CA 0.951 55.803 54.840 0.021 0.000 0.870 17 L CB 0.356 42.419 42.059 0.008 0.000 1.302 17 L HN 1.726 nan 8.230 nan 0.000 0.590 18 G N 0.054 108.881 108.800 0.046 0.000 2.661 18 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.685 18 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.685 18 G C -0.617 174.336 174.900 0.088 0.000 1.298 18 G CA -0.710 44.428 45.100 0.062 0.000 0.855 18 G HN 0.256 nan 8.290 nan 0.000 0.560 19 E N 0.574 120.836 120.200 0.104 0.000 2.392 19 E HA 0.552 4.901 4.350 -0.001 0.000 0.256 19 E C -1.754 174.955 176.600 0.182 0.000 1.145 19 E CA -0.956 55.520 56.400 0.128 0.000 0.929 19 E CB 0.243 30.016 29.700 0.121 0.000 0.998 19 E HN 0.387 nan 8.360 nan 0.000 0.442 20 P HA -0.092 nan 4.420 nan 0.000 0.266 20 P C -1.100 176.427 177.300 0.379 0.000 1.193 20 P CA 0.329 63.600 63.100 0.285 0.000 0.770 20 P CB 0.269 32.141 31.700 0.287 0.000 0.836 21 W N 5.924 127.342 121.300 0.196 0.000 2.416 21 W HA 0.394 5.054 4.660 -0.001 0.000 0.318 21 W C -1.577 175.105 176.519 0.272 0.000 1.150 21 W CA -0.513 56.944 57.345 0.187 0.000 1.392 21 W CB -0.446 29.084 29.460 0.116 0.000 1.311 21 W HN 0.154 nan 8.180 nan 0.000 0.436 22 F N 9.319 129.220 119.950 -0.082 0.000 2.426 22 F HA 0.554 5.080 4.527 -0.001 0.000 0.348 22 F C -0.332 175.290 175.800 -0.298 0.000 1.124 22 F CA -1.334 56.563 58.000 -0.171 0.000 1.008 22 F CB 0.630 39.672 39.000 0.070 0.000 1.139 22 F HN 0.263 nan 8.300 nan 0.000 0.452 23 I N 2.516 122.467 120.570 -1.032 0.000 2.619 23 I HA 0.676 4.846 4.170 -0.001 0.000 0.292 23 I C -1.082 174.590 176.117 -0.742 0.000 1.100 23 I CA -0.687 60.184 61.300 -0.716 0.000 1.043 23 I CB 1.989 39.532 38.000 -0.762 0.000 1.239 23 I HN 0.446 nan 8.210 nan 0.000 0.420 24 S N 4.005 119.475 115.700 -0.382 0.000 2.536 24 S HA 0.866 5.335 4.470 -0.001 0.000 0.287 24 S C -0.989 173.494 174.600 -0.195 0.000 1.101 24 S CA -0.429 57.544 58.200 -0.378 0.000 0.950 24 S CB 1.974 64.997 63.200 -0.296 0.000 1.056 24 S HN 0.535 nan 8.310 nan 0.000 0.481 25 V N 2.542 122.351 119.914 -0.175 0.000 2.789 25 V HA 0.813 4.932 4.120 -0.001 0.000 0.311 25 V C 0.526 176.613 176.094 -0.011 0.000 1.073 25 V CA -0.678 61.556 62.300 -0.111 0.000 0.921 25 V CB 1.866 33.647 31.823 -0.071 0.000 1.009 25 V HN 0.973 nan 8.190 nan 0.000 0.426 26 G N 1.837 110.525 108.800 -0.187 0.000 2.452 26 G HA2 0.703 4.662 3.960 -0.001 0.000 0.324 26 G HA3 0.703 4.662 3.960 -0.001 0.000 0.324 26 G C -1.940 172.959 174.900 -0.001 0.000 1.214 26 G CA -0.380 44.577 45.100 -0.239 0.000 0.947 26 G HN 0.452 nan 8.290 nan 0.000 0.478 27 Y N 0.347 120.791 120.300 0.240 0.000 2.477 27 Y HA 0.500 5.049 4.550 -0.002 0.000 0.347 27 Y C -0.241 175.788 175.900 0.215 0.000 0.981 27 Y CA -0.751 57.550 58.100 0.336 0.000 1.033 27 Y CB 2.971 41.561 38.460 0.217 0.000 1.245 27 Y HN 0.371 nan 8.280 nan 0.000 0.455 28 V N 4.618 124.708 119.914 0.293 0.000 2.378 28 V HA 0.315 4.434 4.120 -0.001 0.000 0.288 28 V C -0.348 175.899 176.094 0.255 0.000 1.016 28 V CA -0.729 61.630 62.300 0.098 0.000 0.840 28 V CB 0.792 32.533 31.823 -0.136 0.000 0.994 28 V HN 0.980 nan 8.190 nan 0.000 0.431 29 D N 3.269 123.815 120.400 0.244 0.000 3.452 29 D HA -0.224 4.415 4.640 -0.001 0.000 0.164 29 D C 0.449 176.928 176.300 0.299 0.000 1.074 29 D CA 1.572 55.723 54.000 0.251 0.000 1.069 29 D CB -0.260 40.715 40.800 0.291 0.000 0.527 29 D HN 0.679 nan 8.370 nan 0.000 0.558 30 D N 0.909 121.509 120.400 0.332 0.000 2.538 30 D HA 0.183 4.822 4.640 -0.001 0.000 0.234 30 D C -0.343 176.357 176.300 0.666 0.000 1.191 30 D CA 0.481 54.727 54.000 0.410 0.000 0.828 30 D CB -0.053 40.888 40.800 0.235 0.000 0.981 30 D HN 0.054 nan 8.370 nan 0.000 0.490 31 T N 0.567 115.487 114.554 0.609 0.000 2.881 31 T HA 0.171 4.521 4.350 -0.001 0.000 0.291 31 T C -0.132 174.742 174.700 0.289 0.000 0.990 31 T CA -0.709 61.666 62.100 0.459 0.000 0.976 31 T CB 2.611 71.734 68.868 0.425 0.000 0.970 31 T HN 0.032 nan 8.240 nan 0.000 0.438 32 Q N 2.742 122.482 119.800 -0.100 0.000 2.314 32 Q HA 0.355 4.695 4.340 -0.001 0.000 0.258 32 Q C -0.301 175.627 176.000 -0.121 0.000 0.954 32 Q CA -0.300 55.151 55.803 -0.587 0.000 0.890 32 Q CB 0.361 28.602 28.738 -0.828 0.000 1.210 32 Q HN 0.779 nan 8.270 nan 0.000 0.410 33 F N 2.318 122.048 119.950 -0.367 0.000 2.856 33 F HA 0.309 4.835 4.527 -0.002 0.000 0.338 33 F C -0.584 175.051 175.800 -0.275 0.000 1.005 33 F CA -0.163 57.589 58.000 -0.413 0.000 1.155 33 F CB 0.064 38.739 39.000 -0.542 0.000 1.010 33 F HN 0.254 nan 8.300 nan 0.000 0.587 34 V N -0.146 119.234 119.914 -0.890 0.000 3.078 34 V HA 0.808 4.927 4.120 -0.001 0.000 0.311 34 V C -0.826 175.077 176.094 -0.319 0.000 1.138 34 V CA -1.082 60.904 62.300 -0.523 0.000 1.007 34 V CB 2.035 33.531 31.823 -0.546 0.000 1.045 34 V HN 0.564 nan 8.190 nan 0.000 0.432 35 R N 1.898 122.314 120.500 -0.141 0.000 2.629 35 R HA 0.644 4.983 4.340 -0.001 0.000 0.266 35 R C -2.694 173.640 176.300 0.056 0.000 1.051 35 R CA -0.542 55.509 56.100 -0.081 0.000 0.895 35 R CB 2.414 32.631 30.300 -0.138 0.000 1.246 35 R HN 0.925 nan 8.270 nan 0.000 0.459 36 F N 3.067 122.965 119.950 -0.087 0.000 2.561 36 F HA 0.449 4.976 4.527 -0.001 0.000 0.313 36 F C -1.549 174.227 175.800 -0.040 0.000 1.126 36 F CA -0.569 57.419 58.000 -0.020 0.000 0.918 36 F CB 1.947 40.986 39.000 0.064 0.000 1.199 36 F HN 0.482 nan 8.300 nan 0.000 0.444 37 D N 3.193 123.278 120.400 -0.524 0.000 2.620 37 D HA 0.153 4.792 4.640 -0.001 0.000 0.252 37 D C 0.615 176.678 176.300 -0.396 0.000 1.207 37 D CA 0.028 53.857 54.000 -0.285 0.000 0.884 37 D CB 2.187 42.928 40.800 -0.098 0.000 1.262 37 D HN 0.614 nan 8.370 nan 0.000 0.552 38 S N 2.662 118.306 115.700 -0.094 0.000 2.419 38 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 38 S C 0.928 175.576 174.600 0.080 0.000 1.019 38 S CA 0.955 59.198 58.200 0.072 0.000 0.982 38 S CB 0.101 63.508 63.200 0.345 0.000 0.789 38 S HN 0.418 nan 8.310 nan 0.000 0.490 39 D N 2.051 122.535 120.400 0.140 0.000 2.348 39 D HA 0.365 5.004 4.640 -0.001 0.000 0.211 39 D C 0.897 177.209 176.300 0.020 0.000 0.998 39 D CA 0.625 54.694 54.000 0.115 0.000 0.873 39 D CB -0.190 40.711 40.800 0.168 0.000 0.925 39 D HN 0.609 nan 8.370 nan 0.000 0.524 40 A N 0.894 123.688 122.820 -0.045 0.000 2.483 40 A HA -0.015 4.304 4.320 -0.001 0.000 0.238 40 A C 1.310 178.859 177.584 -0.058 0.000 1.070 40 A CA -0.066 51.927 52.037 -0.074 0.000 0.770 40 A CB 0.367 19.282 19.000 -0.141 0.000 1.008 40 A HN 0.045 nan 8.150 nan 0.000 0.497 41 E N 0.840 121.013 120.200 -0.045 0.000 2.130 41 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 41 E C -0.181 176.399 176.600 -0.032 0.000 0.998 41 E CA 1.150 57.532 56.400 -0.029 0.000 0.806 41 E CB -0.008 29.676 29.700 -0.027 0.000 0.738 41 E HN 0.605 nan 8.360 nan 0.000 0.459 42 N N 1.091 119.759 118.700 -0.053 0.000 2.746 42 N HA 0.203 4.942 4.740 -0.001 0.000 0.250 42 N C -2.769 172.683 175.510 -0.097 0.000 1.146 42 N CA -1.228 51.794 53.050 -0.047 0.000 0.828 42 N CB 1.584 40.050 38.487 -0.034 0.000 1.158 42 N HN -0.086 nan 8.380 nan 0.000 0.519 43 P HA 0.047 nan 4.420 nan 0.000 0.262 43 P C -0.237 176.936 177.300 -0.211 0.000 1.199 43 P CA 0.348 63.216 63.100 -0.387 0.000 0.763 43 P CB 0.471 31.937 31.700 -0.390 0.000 0.790 44 R N 1.942 122.294 120.500 -0.246 0.000 2.692 44 R HA 0.660 4.999 4.340 -0.001 0.000 0.269 44 R C -1.140 175.316 176.300 0.259 0.000 1.030 44 R CA -1.259 54.938 56.100 0.161 0.000 0.882 44 R CB 0.629 30.973 30.300 0.073 0.000 1.250 44 R HN 0.128 nan 8.270 nan 0.000 0.465 45 M N 2.496 122.352 119.600 0.427 0.000 2.227 45 M HA 0.156 4.635 4.480 -0.001 0.000 0.349 45 M C -0.509 175.879 176.300 0.147 0.000 1.443 45 M CA 0.654 56.192 55.300 0.397 0.000 1.110 45 M CB 0.446 33.327 32.600 0.467 0.000 1.773 45 M HN 0.652 nan 8.290 nan 0.000 0.463 46 E N 7.487 127.615 120.200 -0.121 0.000 2.288 46 E HA 0.654 5.003 4.350 -0.001 0.000 0.268 46 E C -2.879 173.367 176.600 -0.590 0.000 0.885 46 E CA -2.294 53.751 56.400 -0.591 0.000 0.767 46 E CB 2.057 31.527 29.700 -0.384 0.000 1.220 46 E HN 0.369 nan 8.360 nan 0.000 0.427 47 P HA 0.128 nan 4.420 nan 0.000 0.275 47 P C -0.506 176.613 177.300 -0.302 0.000 1.227 47 P CA -0.343 62.539 63.100 -0.364 0.000 0.781 47 P CB 0.885 32.417 31.700 -0.280 0.000 0.906 48 R N 0.755 121.088 120.500 -0.279 0.000 2.549 48 R HA 0.469 4.808 4.340 -0.001 0.000 0.344 48 R C 0.130 176.260 176.300 -0.283 0.000 0.979 48 R CA -0.380 55.563 56.100 -0.261 0.000 1.140 48 R CB 0.443 30.587 30.300 -0.259 0.000 1.377 48 R HN 0.542 nan 8.270 nan 0.000 0.541 49 A N 0.368 122.946 122.820 -0.405 0.000 2.414 49 A HA 0.531 4.850 4.320 -0.001 0.000 0.306 49 A C 0.623 177.871 177.584 -0.560 0.000 1.054 49 A CA -0.641 51.035 52.037 -0.600 0.000 0.724 49 A CB 1.594 19.844 19.000 -1.250 0.000 1.267 49 A HN 0.050 nan 8.150 nan 0.000 0.418 50 R N 1.508 121.806 120.500 -0.338 0.000 2.152 50 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 50 R C 1.147 177.410 176.300 -0.060 0.000 1.117 50 R CA 2.051 58.068 56.100 -0.140 0.000 0.981 50 R CB -0.070 30.221 30.300 -0.015 0.000 0.870 50 R HN 0.948 nan 8.270 nan 0.000 0.451 51 W N -1.198 120.117 121.300 0.025 0.000 3.077 51 W HA 0.126 4.785 4.660 -0.002 0.000 0.245 51 W C 0.564 177.120 176.519 0.063 0.000 1.316 51 W CA -0.007 57.356 57.345 0.030 0.000 1.537 51 W CB -0.239 29.225 29.460 0.007 0.000 1.131 51 W HN -0.037 nan 8.180 nan 0.000 0.695 52 M N 1.011 120.526 119.600 -0.141 0.000 2.356 52 M HA 0.101 4.581 4.480 -0.001 0.000 0.262 52 M C 0.924 177.329 176.300 0.175 0.000 1.097 52 M CA 0.435 55.741 55.300 0.010 0.000 0.991 52 M CB -0.340 32.211 32.600 -0.082 0.000 1.450 52 M HN 0.099 nan 8.290 nan 0.000 0.495 53 E N -0.038 120.218 120.200 0.094 0.000 2.489 53 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 53 E C 0.801 177.484 176.600 0.139 0.000 1.057 53 E CA 0.331 56.796 56.400 0.108 0.000 0.866 53 E CB 0.385 30.098 29.700 0.022 0.000 0.916 53 E HN 0.322 nan 8.360 nan 0.000 0.500 54 Q N 0.428 120.307 119.800 0.132 0.000 2.206 54 Q HA 0.071 4.410 4.340 -0.001 0.000 0.265 54 Q C 0.463 176.519 176.000 0.094 0.000 0.866 54 Q CA 0.158 56.026 55.803 0.108 0.000 1.073 54 Q CB 0.819 29.608 28.738 0.086 0.000 1.165 54 Q HN 0.196 nan 8.270 nan 0.000 0.465 55 E N -0.159 120.115 120.200 0.122 0.000 2.400 55 E HA 0.146 4.495 4.350 -0.001 0.000 0.195 55 E C 0.755 177.401 176.600 0.076 0.000 1.012 55 E CA 0.472 56.863 56.400 -0.014 0.000 0.875 55 E CB 0.481 29.976 29.700 -0.340 0.000 0.859 55 E HN 0.453 nan 8.360 nan 0.000 0.498 56 G N 1.820 110.748 108.800 0.214 0.000 2.787 56 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.685 56 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.685 56 G C -2.091 173.000 174.900 0.317 0.000 1.437 56 G CA -0.360 44.871 45.100 0.217 0.000 0.872 56 G HN -0.035 nan 8.290 nan 0.000 0.566 57 P HA -0.073 nan 4.420 nan 0.000 0.215 57 P C 1.655 179.093 177.300 0.231 0.000 1.157 57 P CA 1.725 65.000 63.100 0.293 0.000 0.874 57 P CB 0.053 31.860 31.700 0.178 0.000 0.790 58 E N -1.401 118.888 120.200 0.148 0.000 2.065 58 E HA -0.297 4.052 4.350 -0.001 0.000 0.201 58 E C 2.013 178.649 176.600 0.059 0.000 1.016 58 E CA 1.334 57.792 56.400 0.095 0.000 0.818 58 E CB -0.672 29.074 29.700 0.078 0.000 0.749 58 E HN 0.160 nan 8.360 nan 0.000 0.453 59 Y N -0.161 120.079 120.300 -0.101 0.000 2.040 59 Y HA -0.294 4.256 4.550 -0.001 0.000 0.275 59 Y C 1.873 177.599 175.900 -0.290 0.000 1.171 59 Y CA 2.557 60.491 58.100 -0.276 0.000 1.123 59 Y CB -0.793 37.346 38.460 -0.536 0.000 0.963 59 Y HN 0.186 nan 8.280 nan 0.000 0.493 60 W N 0.629 122.011 121.300 0.137 0.000 2.358 60 W HA -0.123 4.536 4.660 -0.001 0.000 0.303 60 W C 2.601 179.113 176.519 -0.012 0.000 1.208 60 W CA 1.345 58.718 57.345 0.047 0.000 1.274 60 W CB -0.658 28.879 29.460 0.128 0.000 1.138 60 W HN 0.174 nan 8.180 nan 0.000 0.515 61 E N 1.294 121.615 120.200 0.202 0.000 2.033 61 E HA -0.355 3.994 4.350 -0.001 0.000 0.199 61 E C 2.257 178.877 176.600 0.035 0.000 1.011 61 E CA 2.044 58.514 56.400 0.117 0.000 0.815 61 E CB -0.190 29.564 29.700 0.090 0.000 0.755 61 E HN 0.146 nan 8.360 nan 0.000 0.451 62 R N 0.722 121.198 120.500 -0.042 0.000 2.097 62 R HA -0.202 4.137 4.340 -0.001 0.000 0.236 62 R C 2.279 178.508 176.300 -0.118 0.000 1.135 62 R CA 2.230 58.273 56.100 -0.094 0.000 0.934 62 R CB -0.348 29.863 30.300 -0.147 0.000 0.846 62 R HN 0.173 nan 8.270 nan 0.000 0.431 63 E N -0.107 119.971 120.200 -0.202 0.000 2.058 63 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 63 E C 2.088 178.669 176.600 -0.032 0.000 0.997 63 E CA 2.034 58.341 56.400 -0.154 0.000 0.801 63 E CB -0.630 28.943 29.700 -0.213 0.000 0.746 63 E HN 0.481 nan 8.360 nan 0.000 0.450 64 T N 1.501 116.099 114.554 0.073 0.000 2.759 64 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 64 T C 1.937 176.649 174.700 0.020 0.000 1.042 64 T CA 1.749 63.933 62.100 0.140 0.000 1.140 64 T CB -0.161 68.838 68.868 0.219 0.000 0.864 64 T HN 0.264 nan 8.240 nan 0.000 0.455 65 Q N 0.080 119.874 119.800 -0.009 0.000 2.050 65 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 65 Q C 2.193 178.123 176.000 -0.117 0.000 0.980 65 Q CA 1.340 57.115 55.803 -0.047 0.000 0.840 65 Q CB -0.105 28.608 28.738 -0.041 0.000 0.898 65 Q HN 0.370 nan 8.270 nan 0.000 0.424 66 I N 0.973 121.466 120.570 -0.129 0.000 2.226 66 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 66 I C 2.473 178.472 176.117 -0.197 0.000 1.100 66 I CA 1.388 62.582 61.300 -0.177 0.000 1.374 66 I CB -1.909 36.028 38.000 -0.105 0.000 1.057 66 I HN 0.287 nan 8.210 nan 0.000 0.413 67 A N 1.112 123.814 122.820 -0.198 0.000 1.908 67 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 67 A C 2.373 179.630 177.584 -0.545 0.000 1.181 67 A CA 1.684 53.495 52.037 -0.377 0.000 0.627 67 A CB -0.532 17.967 19.000 -0.836 0.000 0.818 67 A HN 0.392 nan 8.150 nan 0.000 0.445 68 K N -0.923 119.223 120.400 -0.422 0.000 2.097 68 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 68 K C 2.181 178.632 176.600 -0.248 0.000 1.050 68 K CA 0.937 57.063 56.287 -0.267 0.000 0.938 68 K CB -0.431 32.025 32.500 -0.073 0.000 0.718 68 K HN 0.472 nan 8.250 nan 0.000 0.442 69 G N 1.427 110.073 108.800 -0.256 0.000 2.459 69 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 69 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 69 G C 1.243 175.993 174.900 -0.250 0.000 1.183 69 G CA 0.853 45.797 45.100 -0.260 0.000 0.776 69 G HN 0.288 nan 8.290 nan 0.000 0.552 70 H N 0.275 119.255 119.070 -0.149 0.000 2.387 70 H HA -0.057 4.498 4.556 -0.001 0.000 0.299 70 H C 2.371 177.499 175.328 -0.334 0.000 1.090 70 H CA 1.451 57.452 56.048 -0.078 0.000 1.332 70 H CB -0.282 29.490 29.762 0.016 0.000 1.386 70 H HN 0.547 nan 8.280 nan 0.000 0.516 71 E N 0.574 120.350 120.200 -0.707 0.000 2.058 71 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 71 E C 1.990 178.391 176.600 -0.332 0.000 0.997 71 E CA 0.924 56.659 56.400 -1.108 0.000 0.801 71 E CB 0.300 29.522 29.700 -0.796 0.000 0.746 71 E HN 0.337 nan 8.360 nan 0.000 0.450 72 Q N 0.188 119.884 119.800 -0.174 0.000 2.084 72 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 72 Q C 2.461 178.463 176.000 0.005 0.000 0.978 72 Q CA 1.707 57.476 55.803 -0.057 0.000 0.844 72 Q CB -0.570 28.133 28.738 -0.060 0.000 0.898 72 Q HN 0.366 nan 8.270 nan 0.000 0.426 73 S N -0.195 115.527 115.700 0.037 0.000 2.383 73 S HA -0.122 4.348 4.470 -0.001 0.000 0.229 73 S C 1.852 176.508 174.600 0.093 0.000 1.030 73 S CA 0.893 59.130 58.200 0.062 0.000 1.002 73 S CB -0.464 62.802 63.200 0.110 0.000 0.829 73 S HN 0.200 nan 8.310 nan 0.000 0.467 74 F N 2.034 121.970 119.950 -0.023 0.000 2.259 74 F HA 0.256 4.782 4.527 -0.001 0.000 0.298 74 F C 2.720 178.555 175.800 0.058 0.000 1.088 74 F CA 0.539 58.583 58.000 0.074 0.000 1.358 74 F CB -0.348 38.786 39.000 0.224 0.000 1.040 74 F HN 0.133 nan 8.300 nan 0.000 0.505 75 R N -0.399 120.208 120.500 0.179 0.000 2.066 75 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 75 R C 2.568 178.892 176.300 0.039 0.000 1.131 75 R CA 1.312 57.482 56.100 0.116 0.000 0.955 75 R CB -1.174 29.172 30.300 0.076 0.000 0.851 75 R HN 0.364 nan 8.270 nan 0.000 0.432 76 G N -0.266 108.531 108.800 -0.004 0.000 2.408 76 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 76 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 76 G C 1.434 176.255 174.900 -0.132 0.000 1.150 76 G CA 0.572 45.635 45.100 -0.062 0.000 0.776 76 G HN 0.210 nan 8.290 nan 0.000 0.542 77 S N 0.388 115.992 115.700 -0.159 0.000 2.382 77 S HA 0.003 4.472 4.470 -0.001 0.000 0.228 77 S C 2.295 176.720 174.600 -0.292 0.000 1.027 77 S CA 0.621 58.649 58.200 -0.287 0.000 0.991 77 S CB -0.225 62.735 63.200 -0.400 0.000 0.823 77 S HN 0.310 nan 8.310 nan 0.000 0.469 78 L N 1.120 122.263 121.223 -0.133 0.000 1.989 78 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 78 L C 2.781 179.580 176.870 -0.119 0.000 1.071 78 L CA 1.602 56.414 54.840 -0.047 0.000 0.749 78 L CB -0.497 41.638 42.059 0.125 0.000 0.890 78 L HN 0.288 nan 8.230 nan 0.000 0.431 79 R N -0.488 119.953 120.500 -0.097 0.000 2.105 79 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 79 R C 2.134 178.297 176.300 -0.229 0.000 1.135 79 R CA 2.044 58.076 56.100 -0.112 0.000 0.967 79 R CB -0.246 30.008 30.300 -0.077 0.000 0.861 79 R HN 0.283 nan 8.270 nan 0.000 0.442 80 T N 0.472 114.821 114.554 -0.341 0.000 2.737 80 T HA -0.033 4.316 4.350 -0.001 0.000 0.265 80 T C 1.810 176.034 174.700 -0.794 0.000 1.038 80 T CA 1.289 63.043 62.100 -0.577 0.000 1.144 80 T CB -0.262 68.230 68.868 -0.628 0.000 0.866 80 T HN 0.469 nan 8.240 nan 0.000 0.434 81 A N 1.384 123.780 122.820 -0.707 0.000 1.940 81 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 81 A C 2.258 179.631 177.584 -0.351 0.000 1.176 81 A CA 2.026 53.639 52.037 -0.707 0.000 0.631 81 A CB -0.815 17.378 19.000 -1.346 0.000 0.814 81 A HN 0.611 nan 8.150 nan 0.000 0.446 82 Q N 0.509 120.128 119.800 -0.302 0.000 2.135 82 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 82 Q C 2.149 178.102 176.000 -0.080 0.000 0.981 82 Q CA 2.535 58.241 55.803 -0.161 0.000 0.856 82 Q CB -0.229 28.427 28.738 -0.137 0.000 0.902 82 Q HN 0.787 nan 8.270 nan 0.000 0.425 83 S N -0.810 114.802 115.700 -0.146 0.000 2.348 83 S HA -0.120 4.349 4.470 -0.001 0.000 0.219 83 S C 1.842 176.449 174.600 0.012 0.000 1.033 83 S CA 0.652 58.805 58.200 -0.077 0.000 0.974 83 S CB -0.829 62.300 63.200 -0.119 0.000 0.868 83 S HN 0.460 nan 8.310 nan 0.000 0.459 84 Y N 1.123 121.330 120.300 -0.156 0.000 2.228 84 Y HA -0.106 4.443 4.550 -0.001 0.000 0.285 84 Y C 1.829 177.514 175.900 -0.357 0.000 1.178 84 Y CA 0.570 58.504 58.100 -0.277 0.000 1.202 84 Y CB -1.161 37.068 38.460 -0.384 0.000 0.974 84 Y HN 0.415 nan 8.280 nan 0.000 0.527 85 Y N -0.732 119.620 120.300 0.086 0.000 2.458 85 Y HA 0.144 4.694 4.550 -0.001 0.000 0.256 85 Y C 0.354 176.278 175.900 0.040 0.000 1.159 85 Y CA -0.577 57.566 58.100 0.073 0.000 1.261 85 Y CB -0.584 37.940 38.460 0.107 0.000 1.119 85 Y HN 0.031 nan 8.280 nan 0.000 0.524 86 N N 1.624 120.395 118.700 0.117 0.000 2.669 86 N HA -0.240 4.500 4.740 -0.001 0.000 0.266 86 N C -0.929 174.631 175.510 0.084 0.000 1.024 86 N CA 0.550 53.643 53.050 0.073 0.000 0.766 86 N CB -0.916 37.603 38.487 0.053 0.000 0.898 86 N HN 0.479 nan 8.380 nan 0.000 0.548 87 Q N 0.123 119.965 119.800 0.069 0.000 2.243 87 Q HA 0.421 4.760 4.340 -0.001 0.000 0.252 87 Q C 0.486 176.525 176.000 0.066 0.000 0.909 87 Q CA -0.700 55.142 55.803 0.065 0.000 0.922 87 Q CB 1.124 29.850 28.738 -0.019 0.000 1.215 87 Q HN 0.520 nan 8.270 nan 0.000 0.427 88 S N 2.005 117.758 115.700 0.088 0.000 2.580 88 S HA 0.082 4.551 4.470 -0.001 0.000 0.261 88 S C 0.072 174.731 174.600 0.100 0.000 1.366 88 S CA -0.373 57.875 58.200 0.080 0.000 0.996 88 S CB 0.641 63.886 63.200 0.074 0.000 0.902 88 S HN 0.424 nan 8.310 nan 0.000 0.566 89 K N 0.060 120.506 120.400 0.077 0.000 2.149 89 K HA 0.469 4.789 4.320 -0.001 0.000 0.245 89 K C 1.358 178.013 176.600 0.092 0.000 1.024 89 K CA 0.228 56.565 56.287 0.082 0.000 0.899 89 K CB -0.184 32.349 32.500 0.055 0.000 1.038 89 K HN 1.073 nan 8.250 nan 0.000 0.496 90 G N -0.164 108.690 108.800 0.090 0.000 2.184 90 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 90 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 90 G C 0.376 175.312 174.900 0.060 0.000 0.975 90 G CA 0.143 45.284 45.100 0.068 0.000 0.642 90 G HN 0.832 nan 8.290 nan 0.000 0.536 91 G N -0.625 108.243 108.800 0.113 0.000 2.437 91 G HA2 0.599 4.558 3.960 -0.001 0.000 0.319 91 G HA3 0.599 4.558 3.960 -0.001 0.000 0.319 91 G C -0.129 174.604 174.900 -0.277 0.000 1.158 91 G CA 0.464 45.556 45.100 -0.014 0.000 0.899 91 G HN 0.681 nan 8.290 nan 0.000 0.502 92 S N 0.545 115.943 115.700 -0.503 0.000 2.462 92 S HA 0.554 5.023 4.470 -0.001 0.000 0.294 92 S C -0.726 173.383 174.600 -0.818 0.000 1.144 92 S CA -0.551 57.386 58.200 -0.438 0.000 1.088 92 S CB 0.675 63.769 63.200 -0.177 0.000 1.009 92 S HN 0.574 nan 8.310 nan 0.000 0.484 93 H N 0.986 120.089 119.070 0.055 0.000 2.894 93 H HA 0.438 4.993 4.556 -0.001 0.000 0.367 93 H C -0.366 174.994 175.328 0.054 0.000 1.144 93 H CA -0.735 55.298 56.048 -0.025 0.000 1.180 93 H CB 1.648 31.433 29.762 0.039 0.000 1.758 93 H HN 0.633 nan 8.280 nan 0.000 0.541 94 T N 0.014 114.602 114.554 0.058 0.000 2.895 94 T HA 0.545 4.894 4.350 -0.001 0.000 0.283 94 T C -0.363 174.475 174.700 0.230 0.000 1.014 94 T CA -0.898 61.299 62.100 0.162 0.000 1.037 94 T CB 1.623 70.566 68.868 0.125 0.000 1.006 94 T HN 0.221 nan 8.240 nan 0.000 0.468 95 L N 1.805 123.245 121.223 0.362 0.000 2.381 95 L HA 0.546 4.885 4.340 -0.001 0.000 0.274 95 L C -0.767 176.415 176.870 0.520 0.000 0.988 95 L CA -0.324 54.775 54.840 0.431 0.000 0.824 95 L CB 1.913 44.186 42.059 0.356 0.000 1.263 95 L HN 0.866 nan 8.230 nan 0.000 0.410 96 Q N 3.337 123.429 119.800 0.487 0.000 2.387 96 Q HA 0.564 4.904 4.340 -0.001 0.000 0.273 96 Q C -1.958 174.378 176.000 0.560 0.000 1.089 96 Q CA -0.559 55.540 55.803 0.493 0.000 0.824 96 Q CB 2.873 31.810 28.738 0.332 0.000 1.367 96 Q HN 0.627 nan 8.270 nan 0.000 0.443 97 W N 3.826 125.268 121.300 0.237 0.000 3.259 97 W HA 0.585 5.244 4.660 -0.001 0.000 0.331 97 W C -2.036 174.461 176.519 -0.037 0.000 1.144 97 W CA -0.954 56.333 57.345 -0.098 0.000 1.227 97 W CB 1.621 31.065 29.460 -0.028 0.000 1.371 97 W HN 0.626 nan 8.180 nan 0.000 0.491 98 M N 6.867 126.407 119.600 -0.099 0.000 2.277 98 M HA 0.674 5.153 4.480 -0.001 0.000 0.282 98 M C -2.264 173.872 176.300 -0.274 0.000 1.074 98 M CA -0.606 54.409 55.300 -0.475 0.000 0.954 98 M CB 1.645 33.900 32.600 -0.574 0.000 1.672 98 M HN 0.305 nan 8.290 nan 0.000 0.471 99 Y N 0.508 120.579 120.300 -0.381 0.000 2.597 99 Y HA 1.055 5.605 4.550 -0.001 0.000 0.340 99 Y C -0.427 175.328 175.900 -0.241 0.000 1.097 99 Y CA -0.735 57.236 58.100 -0.214 0.000 1.037 99 Y CB 1.187 39.527 38.460 -0.200 0.000 1.305 99 Y HN 1.290 nan 8.280 nan 0.000 0.463 100 G N -0.607 107.990 108.800 -0.338 0.000 2.342 100 G HA2 0.486 4.445 3.960 -0.001 0.000 0.297 100 G HA3 0.486 4.445 3.960 -0.001 0.000 0.297 100 G C -1.851 172.570 174.900 -0.798 0.000 1.313 100 G CA -0.493 44.393 45.100 -0.358 0.000 0.830 100 G HN 1.525 nan 8.290 nan 0.000 0.506 101 c N -0.371 118.066 118.600 -0.273 0.000 2.547 101 c HA 0.835 5.404 4.570 -0.001 0.000 0.313 101 c C -1.107 173.051 174.090 0.113 0.000 1.191 101 c CA -1.346 54.906 56.329 -0.128 0.000 1.474 101 c CB 1.437 43.904 42.510 -0.073 0.000 2.081 101 c HN 0.621 nan 8.230 nan 0.000 0.476 102 D N 2.782 123.310 120.400 0.212 0.000 2.168 102 D HA 0.431 5.070 4.640 -0.001 0.000 0.246 102 D C -0.471 175.892 176.300 0.105 0.000 1.050 102 D CA 0.124 54.238 54.000 0.191 0.000 0.857 102 D CB 1.752 42.672 40.800 0.202 0.000 1.169 102 D HN 0.813 nan 8.370 nan 0.000 0.453 103 M N 1.983 121.638 119.600 0.091 0.000 2.227 103 M HA 0.493 4.972 4.480 -0.001 0.000 0.335 103 M C 0.095 176.414 176.300 0.031 0.000 1.053 103 M CA -0.542 54.797 55.300 0.065 0.000 0.973 103 M CB 1.324 33.980 32.600 0.094 0.000 1.623 103 M HN 0.392 nan 8.290 nan 0.000 0.434 104 G N 2.321 111.128 108.800 0.013 0.000 2.651 104 G HA2 0.213 4.172 3.960 -0.001 0.000 0.260 104 G HA3 0.213 4.172 3.960 -0.001 0.000 0.260 104 G C 0.458 175.342 174.900 -0.026 0.000 1.216 104 G CA -0.472 44.618 45.100 -0.016 0.000 0.913 104 G HN 0.884 nan 8.290 nan 0.000 0.535 105 S N 0.495 116.166 115.700 -0.047 0.000 2.370 105 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 105 S C 2.059 176.650 174.600 -0.016 0.000 1.033 105 S CA 1.794 59.966 58.200 -0.047 0.000 1.011 105 S CB -0.302 62.868 63.200 -0.051 0.000 0.852 105 S HN 0.845 nan 8.310 nan 0.000 0.457 106 D N 0.771 121.164 120.400 -0.012 0.000 2.384 106 D HA 0.038 4.677 4.640 -0.001 0.000 0.222 106 D C 1.344 177.645 176.300 0.003 0.000 0.976 106 D CA 1.003 55.000 54.000 -0.005 0.000 0.915 106 D CB -0.934 39.862 40.800 -0.007 0.000 0.896 106 D HN 0.499 nan 8.370 nan 0.000 0.523 107 G N -0.172 108.635 108.800 0.011 0.000 2.199 107 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.254 107 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.254 107 G C 0.382 175.289 174.900 0.012 0.000 0.982 107 G CA 0.128 45.241 45.100 0.022 0.000 0.632 107 G HN 0.525 nan 8.290 nan 0.000 0.529 108 R N -0.523 119.980 120.500 0.006 0.000 2.543 108 R HA 0.630 4.969 4.340 -0.001 0.000 0.268 108 R C 0.391 176.695 176.300 0.007 0.000 1.067 108 R CA -0.878 55.223 56.100 0.002 0.000 1.142 108 R CB 0.910 31.209 30.300 -0.002 0.000 1.110 108 R HN 0.254 nan 8.270 nan 0.000 0.549 109 L N 2.147 123.372 121.223 0.003 0.000 2.513 109 L HA -0.028 4.312 4.340 -0.001 0.000 0.272 109 L C 0.735 177.617 176.870 0.019 0.000 1.187 109 L CA 0.702 55.549 54.840 0.010 0.000 0.895 109 L CB 0.376 42.435 42.059 -0.001 0.000 1.147 109 L HN 0.666 nan 8.230 nan 0.000 0.483 110 L N 5.274 126.518 121.223 0.035 0.000 2.145 110 L HA 0.224 4.563 4.340 -0.001 0.000 0.201 110 L C 0.630 177.533 176.870 0.055 0.000 1.075 110 L CA 0.493 55.356 54.840 0.038 0.000 0.773 110 L CB -0.052 42.032 42.059 0.041 0.000 0.936 110 L HN 0.944 nan 8.230 nan 0.000 0.451 111 R N -1.962 118.590 120.500 0.087 0.000 3.033 111 R HA 0.439 4.778 4.340 -0.001 0.000 0.284 111 R C -1.216 175.179 176.300 0.159 0.000 0.997 111 R CA -0.436 55.732 56.100 0.114 0.000 0.851 111 R CB 0.076 30.456 30.300 0.132 0.000 1.297 111 R HN -0.050 nan 8.270 nan 0.000 0.518 112 G N 0.388 109.262 108.800 0.125 0.000 2.600 112 G HA2 0.802 4.761 3.960 -0.001 0.000 0.303 112 G HA3 0.802 4.761 3.960 -0.001 0.000 0.303 112 G C -1.671 173.302 174.900 0.122 0.000 1.253 112 G CA -0.853 44.235 45.100 -0.020 0.000 0.974 112 G HN 0.689 nan 8.290 nan 0.000 0.483 113 Y N -1.899 118.470 120.300 0.114 0.000 2.641 113 Y HA 0.782 5.331 4.550 -0.001 0.000 0.333 113 Y C -1.286 174.736 175.900 0.203 0.000 1.174 113 Y CA -1.713 56.462 58.100 0.126 0.000 1.057 113 Y CB 1.836 40.351 38.460 0.093 0.000 1.322 113 Y HN 0.699 nan 8.280 nan 0.000 0.457 114 L N 2.900 124.345 121.223 0.371 0.000 2.751 114 L HA 0.517 4.857 4.340 -0.001 0.000 0.261 114 L C -1.956 175.235 176.870 0.535 0.000 0.927 114 L CA -0.216 54.894 54.840 0.451 0.000 0.968 114 L CB 1.977 44.314 42.059 0.464 0.000 1.432 114 L HN 0.993 nan 8.230 nan 0.000 0.439 115 Q N 2.734 122.832 119.800 0.497 0.000 2.534 115 Q HA 0.627 4.967 4.340 -0.001 0.000 0.290 115 Q C -1.890 174.358 176.000 0.413 0.000 0.991 115 Q CA -0.882 55.246 55.803 0.541 0.000 0.783 115 Q CB 2.494 31.479 28.738 0.411 0.000 1.470 115 Q HN 0.422 nan 8.270 nan 0.000 0.406 116 F N -0.185 120.066 119.950 0.502 0.000 2.611 116 F HA 0.912 5.438 4.527 -0.001 0.000 0.324 116 F C -0.415 175.621 175.800 0.394 0.000 1.061 116 F CA -0.618 57.650 58.000 0.447 0.000 0.954 116 F CB 2.552 41.768 39.000 0.360 0.000 1.301 116 F HN 0.846 nan 8.300 nan 0.000 0.482 117 A N 0.990 124.136 122.820 0.544 0.000 2.539 117 A HA 0.738 5.057 4.320 -0.001 0.000 0.296 117 A C -2.502 175.307 177.584 0.376 0.000 1.073 117 A CA -0.609 51.676 52.037 0.413 0.000 0.700 117 A CB 1.496 20.677 19.000 0.302 0.000 1.296 117 A HN 0.684 nan 8.150 nan 0.000 0.405 118 Y N 1.008 121.387 120.300 0.131 0.000 2.373 118 Y HA 0.477 5.027 4.550 -0.001 0.000 0.336 118 Y C 0.334 176.237 175.900 0.005 0.000 0.979 118 Y CA -0.809 57.286 58.100 -0.008 0.000 1.080 118 Y CB 1.301 39.628 38.460 -0.220 0.000 1.190 118 Y HN 0.922 nan 8.280 nan 0.000 0.446 119 E N 3.576 123.462 120.200 -0.523 0.000 2.971 119 E HA -0.233 4.116 4.350 -0.001 0.000 0.278 119 E C 0.997 177.527 176.600 -0.116 0.000 1.009 119 E CA 1.323 57.492 56.400 -0.384 0.000 0.862 119 E CB -1.650 27.752 29.700 -0.497 0.000 1.436 119 E HN 1.502 nan 8.360 nan 0.000 0.434 120 G N 0.055 108.849 108.800 -0.010 0.000 2.143 120 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.249 120 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.249 120 G C 0.176 175.127 174.900 0.084 0.000 0.981 120 G CA 0.600 45.735 45.100 0.058 0.000 0.665 120 G HN 0.310 nan 8.290 nan 0.000 0.528 121 R N 0.275 120.836 120.500 0.102 0.000 2.664 121 R HA 0.486 4.825 4.340 -0.001 0.000 0.286 121 R C -0.846 175.587 176.300 0.221 0.000 0.967 121 R CA -1.105 55.078 56.100 0.137 0.000 0.933 121 R CB 1.068 31.437 30.300 0.116 0.000 1.146 121 R HN 0.069 nan 8.270 nan 0.000 0.468 122 D N 1.494 122.019 120.400 0.208 0.000 2.493 122 D HA -0.100 4.539 4.640 -0.001 0.000 0.240 122 D C -0.140 176.349 176.300 0.316 0.000 1.142 122 D CA 0.809 54.960 54.000 0.252 0.000 0.872 122 D CB 0.546 41.459 40.800 0.188 0.000 1.173 122 D HN 0.509 nan 8.370 nan 0.000 0.467 123 Y N 2.906 123.346 120.300 0.234 0.000 2.808 123 Y HA 0.367 4.917 4.550 -0.001 0.000 0.244 123 Y C 0.074 176.068 175.900 0.157 0.000 1.033 123 Y CA -0.001 58.222 58.100 0.206 0.000 1.415 123 Y CB 0.592 39.192 38.460 0.232 0.000 1.420 123 Y HN 0.410 nan 8.280 nan 0.000 0.484 124 I N 0.957 121.689 120.570 0.270 0.000 2.722 124 I HA 0.701 4.871 4.170 -0.001 0.000 0.295 124 I C -1.760 174.664 176.117 0.511 0.000 1.161 124 I CA -0.997 60.405 61.300 0.170 0.000 1.032 124 I CB 2.052 39.972 38.000 -0.134 0.000 1.244 124 I HN 0.209 nan 8.210 nan 0.000 0.421 125 A N 6.344 129.479 122.820 0.524 0.000 2.486 125 A HA 0.650 4.969 4.320 -0.001 0.000 0.300 125 A C -1.811 176.121 177.584 0.581 0.000 1.048 125 A CA -0.524 51.858 52.037 0.575 0.000 0.696 125 A CB 1.629 20.848 19.000 0.364 0.000 1.278 125 A HN 0.654 nan 8.150 nan 0.000 0.405 126 L N 2.185 123.674 121.223 0.443 0.000 2.367 126 L HA 0.325 4.664 4.340 -0.001 0.000 0.275 126 L C 0.077 176.946 176.870 -0.000 0.000 1.129 126 L CA -0.065 54.720 54.840 -0.092 0.000 0.839 126 L CB 0.289 42.209 42.059 -0.232 0.000 1.133 126 L HN 0.724 nan 8.230 nan 0.000 0.453 127 N N 3.025 121.672 118.700 -0.088 0.000 2.381 127 N HA 0.047 4.786 4.740 -0.001 0.000 0.254 127 N C 0.689 176.192 175.510 -0.011 0.000 1.264 127 N CA -0.426 52.618 53.050 -0.010 0.000 0.942 127 N CB 0.502 38.977 38.487 -0.019 0.000 1.190 127 N HN 0.560 nan 8.380 nan 0.000 0.495 128 E N 0.501 120.715 120.200 0.023 0.000 2.393 128 E HA -0.186 4.164 4.350 -0.001 0.000 0.201 128 E C 0.599 177.201 176.600 0.005 0.000 1.025 128 E CA 0.925 57.344 56.400 0.032 0.000 0.856 128 E CB -0.125 29.596 29.700 0.036 0.000 0.771 128 E HN 0.574 nan 8.360 nan 0.000 0.526 129 D N -0.429 119.957 120.400 -0.023 0.000 2.323 129 D HA -0.106 4.534 4.640 -0.001 0.000 0.209 129 D C 0.905 177.169 176.300 -0.060 0.000 0.973 129 D CA -0.051 53.928 54.000 -0.035 0.000 0.874 129 D CB -0.053 40.724 40.800 -0.038 0.000 0.930 129 D HN -0.043 nan 8.370 nan 0.000 0.521 130 L N -1.146 120.020 121.223 -0.096 0.000 4.089 130 L HA -0.231 4.108 4.340 -0.001 0.000 0.408 130 L C 0.876 177.636 176.870 -0.183 0.000 1.184 130 L CA 0.802 55.560 54.840 -0.137 0.000 0.947 130 L CB -2.086 39.932 42.059 -0.068 0.000 2.066 130 L HN 0.206 nan 8.230 nan 0.000 0.851 131 K N -2.042 118.235 120.400 -0.206 0.000 2.548 131 K HA 0.298 4.617 4.320 -0.001 0.000 0.209 131 K C 0.779 177.231 176.600 -0.246 0.000 1.420 131 K CA 0.834 57.016 56.287 -0.175 0.000 0.985 131 K CB 1.315 33.767 32.500 -0.080 0.000 1.249 131 K HN 0.475 nan 8.250 nan 0.000 0.557 132 T N -1.851 112.522 114.554 -0.301 0.000 2.916 132 T HA 0.567 4.916 4.350 -0.001 0.000 0.292 132 T C -1.077 173.387 174.700 -0.394 0.000 1.064 132 T CA -0.870 61.079 62.100 -0.253 0.000 1.011 132 T CB 1.271 70.106 68.868 -0.056 0.000 1.152 132 T HN 0.065 nan 8.240 nan 0.000 0.510 133 W N -0.045 121.311 121.300 0.094 0.000 2.647 133 W HA 0.615 5.274 4.660 -0.001 0.000 0.353 133 W C -0.280 176.272 176.519 0.055 0.000 1.080 133 W CA -0.808 56.601 57.345 0.107 0.000 1.208 133 W CB 1.657 31.190 29.460 0.120 0.000 1.396 133 W HN 0.575 nan 8.180 nan 0.000 0.573 134 T N 2.213 116.962 114.554 0.326 0.000 2.809 134 T HA 0.612 4.961 4.350 -0.001 0.000 0.296 134 T C -0.492 174.273 174.700 0.109 0.000 1.015 134 T CA -0.450 61.752 62.100 0.171 0.000 0.954 134 T CB 0.515 69.472 68.868 0.148 0.000 0.950 134 T HN 0.491 nan 8.240 nan 0.000 0.450 135 A N 3.285 126.108 122.820 0.004 0.000 2.276 135 A HA 0.594 4.913 4.320 -0.001 0.000 0.316 135 A C 1.197 178.711 177.584 -0.117 0.000 1.229 135 A CA -0.595 51.353 52.037 -0.148 0.000 0.851 135 A CB 0.556 19.420 19.000 -0.226 0.000 1.165 135 A HN 0.687 nan 8.150 nan 0.000 0.513 136 V N 1.677 121.509 119.914 -0.136 0.000 2.548 136 V HA -0.001 4.118 4.120 -0.001 0.000 0.249 136 V C 0.723 176.791 176.094 -0.044 0.000 1.055 136 V CA 2.098 64.372 62.300 -0.044 0.000 1.065 136 V CB -1.129 30.710 31.823 0.027 0.000 0.681 136 V HN 1.007 nan 8.190 nan 0.000 0.462 137 D N -3.466 116.871 120.400 -0.103 0.000 2.664 137 D HA 0.271 4.910 4.640 -0.001 0.000 0.292 137 D C 0.775 176.973 176.300 -0.170 0.000 1.214 137 D CA -0.795 53.159 54.000 -0.077 0.000 0.932 137 D CB 0.711 41.527 40.800 0.026 0.000 1.420 137 D HN -0.106 nan 8.370 nan 0.000 0.471 138 M N 0.084 119.588 119.600 -0.160 0.000 2.106 138 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 138 M C 2.020 178.116 176.300 -0.340 0.000 1.068 138 M CA 2.429 57.597 55.300 -0.221 0.000 1.100 138 M CB -0.541 31.946 32.600 -0.188 0.000 1.351 138 M HN 0.626 nan 8.290 nan 0.000 0.404 139 A N 0.508 123.104 122.820 -0.374 0.000 1.865 139 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 139 A C 2.407 179.728 177.584 -0.438 0.000 1.191 139 A CA 2.174 53.919 52.037 -0.487 0.000 0.623 139 A CB -1.098 17.561 19.000 -0.568 0.000 0.826 139 A HN 0.514 nan 8.150 nan 0.000 0.444 140 A N -0.725 121.784 122.820 -0.519 0.000 1.908 140 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 140 A C 2.108 179.317 177.584 -0.625 0.000 1.181 140 A CA 1.807 53.267 52.037 -0.963 0.000 0.627 140 A CB -0.693 17.670 19.000 -1.062 0.000 0.818 140 A HN 0.684 nan 8.150 nan 0.000 0.445 141 Q N -0.468 119.064 119.800 -0.446 0.000 2.135 141 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 141 Q C 2.020 177.782 176.000 -0.396 0.000 0.981 141 Q CA 1.619 57.212 55.803 -0.350 0.000 0.856 141 Q CB -0.458 28.128 28.738 -0.253 0.000 0.902 141 Q HN 0.778 nan 8.270 nan 0.000 0.425 142 I N 0.386 120.668 120.570 -0.480 0.000 2.127 142 I HA -0.308 3.861 4.170 -0.001 0.000 0.241 142 I C 2.240 178.067 176.117 -0.483 0.000 1.075 142 I CA 1.441 62.436 61.300 -0.507 0.000 1.334 142 I CB -0.660 36.843 38.000 -0.827 0.000 1.040 142 I HN 0.196 nan 8.210 nan 0.000 0.405 143 T N 0.198 114.417 114.554 -0.558 0.000 2.759 143 T HA -0.252 4.097 4.350 -0.001 0.000 0.269 143 T C 1.950 176.041 174.700 -1.015 0.000 1.042 143 T CA 1.686 63.308 62.100 -0.797 0.000 1.140 143 T CB -0.351 67.970 68.868 -0.912 0.000 0.864 143 T HN 0.287 nan 8.240 nan 0.000 0.455 144 R N 1.096 121.147 120.500 -0.748 0.000 2.080 144 R HA -0.055 4.284 4.340 -0.001 0.000 0.236 144 R C 2.588 178.695 176.300 -0.323 0.000 1.137 144 R CA 1.437 57.203 56.100 -0.557 0.000 0.943 144 R CB -0.096 30.021 30.300 -0.305 0.000 0.846 144 R HN 0.343 nan 8.270 nan 0.000 0.431 145 R N 0.366 120.716 120.500 -0.250 0.000 2.091 145 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 145 R C 2.358 178.595 176.300 -0.104 0.000 1.136 145 R CA 1.887 57.906 56.100 -0.135 0.000 0.959 145 R CB -0.304 29.914 30.300 -0.137 0.000 0.856 145 R HN 0.245 nan 8.270 nan 0.000 0.437 146 K N -0.094 120.204 120.400 -0.169 0.000 2.002 146 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 146 K C 1.905 178.558 176.600 0.089 0.000 1.048 146 K CA 1.465 57.713 56.287 -0.065 0.000 0.930 146 K CB -0.123 32.313 32.500 -0.106 0.000 0.714 146 K HN 0.189 nan 8.250 nan 0.000 0.438 147 W N 1.861 123.003 121.300 -0.263 0.000 2.392 147 W HA -0.086 4.574 4.660 -0.001 0.000 0.279 147 W C 1.676 178.171 176.519 -0.041 0.000 1.225 147 W CA 0.665 57.851 57.345 -0.265 0.000 1.233 147 W CB -0.669 28.367 29.460 -0.708 0.000 1.122 147 W HN 0.258 nan 8.180 nan 0.000 0.561 148 E N -0.135 120.182 120.200 0.194 0.000 2.072 148 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 148 E C 2.008 178.695 176.600 0.145 0.000 0.985 148 E CA 1.247 57.783 56.400 0.226 0.000 0.801 148 E CB -0.380 29.417 29.700 0.161 0.000 0.750 148 E HN 0.366 nan 8.360 nan 0.000 0.452 149 Q N 0.016 119.871 119.800 0.091 0.000 2.170 149 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 149 Q C 1.829 177.869 176.000 0.066 0.000 0.976 149 Q CA 1.252 57.091 55.803 0.061 0.000 0.858 149 Q CB 0.008 28.765 28.738 0.031 0.000 0.907 149 Q HN 0.186 nan 8.270 nan 0.000 0.433 150 A N -0.058 122.813 122.820 0.086 0.000 2.251 150 A HA 0.307 4.626 4.320 -0.001 0.000 0.209 150 A C 1.382 179.008 177.584 0.071 0.000 1.187 150 A CA 0.539 52.613 52.037 0.062 0.000 0.823 150 A CB -0.319 18.709 19.000 0.047 0.000 0.846 150 A HN 0.407 nan 8.150 nan 0.000 0.486 151 G N 0.095 108.963 108.800 0.113 0.000 2.283 151 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.280 151 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.280 151 G C 0.759 175.737 174.900 0.130 0.000 1.029 151 G CA 0.657 45.830 45.100 0.121 0.000 0.840 151 G HN 0.494 nan 8.290 nan 0.000 0.505 152 I N -0.121 120.549 120.570 0.167 0.000 2.286 152 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 152 I C 3.087 179.363 176.117 0.266 0.000 1.115 152 I CA 1.460 62.839 61.300 0.131 0.000 1.392 152 I CB -0.482 37.473 38.000 -0.074 0.000 1.065 152 I HN 0.405 nan 8.210 nan 0.000 0.418 153 A N 0.969 124.053 122.820 0.440 0.000 1.892 153 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 153 A C 2.161 179.770 177.584 0.041 0.000 1.188 153 A CA 2.006 54.124 52.037 0.136 0.000 0.631 153 A CB -0.708 18.236 19.000 -0.093 0.000 0.822 153 A HN 0.481 nan 8.150 nan 0.000 0.447 154 E N -0.116 120.124 120.200 0.065 0.000 2.097 154 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 154 E C 2.067 178.691 176.600 0.040 0.000 1.000 154 E CA 1.639 58.061 56.400 0.037 0.000 0.804 154 E CB -0.229 29.497 29.700 0.044 0.000 0.740 154 E HN 0.638 nan 8.360 nan 0.000 0.454 155 K N 0.569 121.001 120.400 0.052 0.000 2.097 155 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 155 K C 1.766 178.401 176.600 0.059 0.000 1.050 155 K CA 1.329 57.643 56.287 0.045 0.000 0.938 155 K CB 0.028 32.542 32.500 0.024 0.000 0.718 155 K HN 0.081 nan 8.250 nan 0.000 0.442 156 D N 0.631 121.065 120.400 0.057 0.000 2.149 156 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 156 D C 1.970 178.316 176.300 0.077 0.000 0.972 156 D CA 0.977 55.014 54.000 0.062 0.000 0.835 156 D CB -0.057 40.784 40.800 0.068 0.000 0.966 156 D HN 0.294 nan 8.370 nan 0.000 0.476 157 Q N 0.834 120.650 119.800 0.028 0.000 2.084 157 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 157 Q C 2.027 178.041 176.000 0.023 0.000 0.978 157 Q CA 1.746 57.553 55.803 0.007 0.000 0.844 157 Q CB -0.049 28.678 28.738 -0.018 0.000 0.898 157 Q HN 0.152 nan 8.270 nan 0.000 0.426 158 A N 0.239 123.083 122.820 0.041 0.000 1.877 158 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 158 A C 1.962 179.576 177.584 0.050 0.000 1.186 158 A CA 1.461 53.521 52.037 0.038 0.000 0.620 158 A CB -1.203 17.825 19.000 0.047 0.000 0.822 158 A HN 0.723 nan 8.150 nan 0.000 0.443 159 Y N 0.414 120.699 120.300 -0.024 0.000 2.145 159 Y HA -0.134 4.415 4.550 -0.001 0.000 0.286 159 Y C 1.938 177.830 175.900 -0.013 0.000 1.145 159 Y CA 1.857 59.944 58.100 -0.021 0.000 1.148 159 Y CB -0.312 38.118 38.460 -0.050 0.000 0.981 159 Y HN 0.192 nan 8.280 nan 0.000 0.507 160 L N 0.125 121.343 121.223 -0.008 0.000 2.131 160 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 160 L C 2.149 178.933 176.870 -0.143 0.000 1.092 160 L CA 1.798 56.578 54.840 -0.100 0.000 0.759 160 L CB -0.415 41.651 42.059 0.011 0.000 0.903 160 L HN 0.362 nan 8.230 nan 0.000 0.435 161 E N -0.912 119.232 120.200 -0.094 0.000 2.250 161 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 161 E C 1.808 178.352 176.600 -0.094 0.000 0.986 161 E CA 0.617 56.972 56.400 -0.074 0.000 0.849 161 E CB 0.159 29.836 29.700 -0.039 0.000 0.797 161 E HN 0.509 nan 8.360 nan 0.000 0.482 162 G N 0.843 109.570 108.800 -0.121 0.000 2.571 162 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.225 162 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.225 162 G C 1.444 176.238 174.900 -0.176 0.000 1.731 162 G CA 0.478 45.511 45.100 -0.113 0.000 0.858 162 G HN 0.027 nan 8.290 nan 0.000 0.611 163 T N 0.578 115.007 114.554 -0.207 0.000 2.649 163 T HA -0.292 4.057 4.350 -0.001 0.000 0.268 163 T C 2.295 176.781 174.700 -0.356 0.000 1.036 163 T CA 1.694 63.658 62.100 -0.226 0.000 1.157 163 T CB -0.769 68.039 68.868 -0.101 0.000 0.861 163 T HN 0.369 nan 8.240 nan 0.000 0.445 164 c N 1.233 119.399 118.600 -0.723 0.000 2.413 164 c HA -0.051 4.518 4.570 -0.001 0.000 0.276 164 c C 2.681 176.670 174.090 -0.170 0.000 1.248 164 c CA 0.718 56.764 56.329 -0.471 0.000 1.742 164 c CB -1.192 41.021 42.510 -0.495 0.000 2.017 164 c HN 0.431 nan 8.230 nan 0.000 0.481 165 M N 0.118 119.616 119.600 -0.170 0.000 2.254 165 M HA -0.080 4.400 4.480 -0.001 0.000 0.265 165 M C 2.174 178.415 176.300 -0.100 0.000 1.066 165 M CA 1.469 56.711 55.300 -0.097 0.000 1.123 165 M CB -1.267 31.284 32.600 -0.081 0.000 1.388 165 M HN 0.575 nan 8.290 nan 0.000 0.425 166 Q N -0.200 119.528 119.800 -0.120 0.000 2.046 166 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 166 Q C 2.141 178.034 176.000 -0.179 0.000 0.975 166 Q CA 2.039 57.770 55.803 -0.120 0.000 0.836 166 Q CB -0.299 28.379 28.738 -0.099 0.000 0.896 166 Q HN 0.594 nan 8.270 nan 0.000 0.428 167 S N 0.987 116.566 115.700 -0.202 0.000 2.383 167 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 167 S C 1.918 176.217 174.600 -0.503 0.000 1.026 167 S CA 0.755 58.687 58.200 -0.446 0.000 0.981 167 S CB -0.401 62.663 63.200 -0.228 0.000 0.818 167 S HN 0.223 nan 8.310 nan 0.000 0.472 168 L N 2.477 123.613 121.223 -0.145 0.000 1.955 168 L HA -0.046 4.294 4.340 -0.001 0.000 0.213 168 L C 2.621 179.414 176.870 -0.128 0.000 1.072 168 L CA 1.795 56.610 54.840 -0.042 0.000 0.755 168 L CB -0.827 41.235 42.059 0.005 0.000 0.888 168 L HN 0.180 nan 8.230 nan 0.000 0.432 169 R N -0.842 119.581 120.500 -0.128 0.000 2.119 169 R HA -0.223 4.116 4.340 -0.001 0.000 0.246 169 R C 2.479 178.680 176.300 -0.164 0.000 1.146 169 R CA 1.788 57.811 56.100 -0.129 0.000 0.962 169 R CB -0.651 29.591 30.300 -0.097 0.000 0.863 169 R HN 0.416 nan 8.270 nan 0.000 0.442 170 R N 0.336 120.705 120.500 -0.219 0.000 2.073 170 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 170 R C 1.961 178.153 176.300 -0.179 0.000 1.134 170 R CA 1.702 57.662 56.100 -0.233 0.000 0.952 170 R CB -0.245 29.854 30.300 -0.336 0.000 0.850 170 R HN 0.239 nan 8.270 nan 0.000 0.433 171 Y N 0.895 121.132 120.300 -0.105 0.000 2.293 171 Y HA -0.120 4.429 4.550 -0.001 0.000 0.291 171 Y C 2.218 177.873 175.900 -0.407 0.000 1.137 171 Y CA 0.705 58.707 58.100 -0.164 0.000 1.202 171 Y CB -0.530 37.817 38.460 -0.188 0.000 0.990 171 Y HN 0.053 nan 8.280 nan 0.000 0.537 172 L N -0.329 120.755 121.223 -0.231 0.000 2.083 172 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 172 L C 2.217 178.908 176.870 -0.298 0.000 1.083 172 L CA 1.350 55.974 54.840 -0.359 0.000 0.752 172 L CB -0.425 41.423 42.059 -0.352 0.000 0.899 172 L HN 0.252 nan 8.230 nan 0.000 0.433 173 E N 0.164 120.247 120.200 -0.195 0.000 2.031 173 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 173 E C 2.337 178.858 176.600 -0.131 0.000 0.994 173 E CA 1.139 57.456 56.400 -0.137 0.000 0.800 173 E CB -0.171 29.473 29.700 -0.093 0.000 0.752 173 E HN 0.402 nan 8.360 nan 0.000 0.447 174 L N 0.221 121.391 121.223 -0.088 0.000 1.989 174 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 174 L C 2.317 179.097 176.870 -0.151 0.000 1.071 174 L CA 1.325 56.166 54.840 0.002 0.000 0.749 174 L CB -0.524 41.680 42.059 0.242 0.000 0.890 174 L HN 0.240 nan 8.230 nan 0.000 0.431 175 G N -1.112 107.311 108.800 -0.628 0.000 3.210 175 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.220 175 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.220 175 G C 1.214 175.749 174.900 -0.609 0.000 1.200 175 G CA -0.241 44.169 45.100 -1.149 0.000 0.834 175 G HN 0.257 nan 8.290 nan 0.000 0.524 176 K N 0.693 120.887 120.400 -0.343 0.000 1.988 176 K HA -0.256 4.063 4.320 -0.001 0.000 0.231 176 K C 1.910 178.412 176.600 -0.163 0.000 1.044 176 K CA 2.028 58.189 56.287 -0.210 0.000 1.013 176 K CB -0.261 32.165 32.500 -0.123 0.000 0.736 176 K HN 0.336 nan 8.250 nan 0.000 0.446 177 E N -0.233 119.900 120.200 -0.112 0.000 2.483 177 E HA -0.179 4.170 4.350 -0.001 0.000 0.205 177 E C 1.363 177.921 176.600 -0.070 0.000 1.075 177 E CA 1.459 57.821 56.400 -0.064 0.000 0.889 177 E CB -0.107 29.576 29.700 -0.029 0.000 0.816 177 E HN 0.603 nan 8.360 nan 0.000 0.567 178 T N -3.864 110.608 114.554 -0.137 0.000 3.254 178 T HA 0.123 4.472 4.350 -0.001 0.000 0.267 178 T C 1.767 176.365 174.700 -0.169 0.000 0.946 178 T CA -0.444 61.571 62.100 -0.142 0.000 0.991 178 T CB -0.321 68.479 68.868 -0.114 0.000 1.205 178 T HN -0.011 nan 8.240 nan 0.000 0.494 179 L N 0.787 121.858 121.223 -0.253 0.000 2.141 179 L HA 0.250 4.589 4.340 -0.001 0.000 0.209 179 L C 2.240 179.128 176.870 0.031 0.000 1.094 179 L CA 1.164 55.914 54.840 -0.150 0.000 0.763 179 L CB -0.411 41.398 42.059 -0.416 0.000 0.908 179 L HN 0.232 nan 8.230 nan 0.000 0.437 180 L N -0.588 120.617 121.223 -0.031 0.000 2.529 180 L HA 0.066 4.406 4.340 -0.001 0.000 0.223 180 L C 1.481 178.415 176.870 0.107 0.000 1.113 180 L CA -0.208 54.664 54.840 0.053 0.000 0.861 180 L CB -0.278 41.773 42.059 -0.014 0.000 1.012 180 L HN 0.298 nan 8.230 nan 0.000 0.461 181 R N 0.229 120.787 120.500 0.097 0.000 2.863 181 R HA 0.132 4.471 4.340 -0.001 0.000 0.273 181 R C -0.625 175.821 176.300 0.244 0.000 1.057 181 R CA 0.278 56.453 56.100 0.125 0.000 1.191 181 R CB 0.150 30.499 30.300 0.081 0.000 1.104 181 R HN -0.163 nan 8.270 nan 0.000 0.519 182 T N 1.208 115.908 114.554 0.244 0.000 3.905 182 T HA 0.075 4.424 4.350 -0.001 0.000 0.227 182 T C -1.642 173.260 174.700 0.337 0.000 1.055 182 T CA -0.653 61.641 62.100 0.322 0.000 1.607 182 T CB 0.163 69.159 68.868 0.213 0.000 0.781 182 T HN 0.589 nan 8.240 nan 0.000 0.639 183 D N 5.188 125.787 120.400 0.332 0.000 2.661 183 D HA 0.046 4.685 4.640 -0.001 0.000 0.244 183 D C -1.778 174.668 176.300 0.243 0.000 1.196 183 D CA -0.607 53.544 54.000 0.251 0.000 0.881 183 D CB 0.648 41.583 40.800 0.224 0.000 1.141 183 D HN 0.256 nan 8.370 nan 0.000 0.530 184 P HA 0.209 nan 4.420 nan 0.000 0.274 184 P C -2.668 174.665 177.300 0.055 0.000 1.237 184 P CA -1.536 61.626 63.100 0.103 0.000 0.793 184 P CB 0.332 32.105 31.700 0.122 0.000 0.977 185 P HA 0.130 nan 4.420 nan 0.000 0.271 185 P C -0.259 177.102 177.300 0.102 0.000 1.218 185 P CA 0.308 63.444 63.100 0.061 0.000 0.780 185 P CB 0.233 31.852 31.700 -0.136 0.000 0.901 186 K N 1.993 122.493 120.400 0.167 0.000 2.292 186 K HA 0.593 4.912 4.320 -0.001 0.000 0.270 186 K C -0.419 176.312 176.600 0.218 0.000 1.062 186 K CA -0.366 56.014 56.287 0.154 0.000 0.916 186 K CB 1.347 33.934 32.500 0.145 0.000 1.166 186 K HN 0.421 nan 8.250 nan 0.000 0.458 187 A N 4.139 127.065 122.820 0.178 0.000 2.330 187 A HA 0.617 4.936 4.320 -0.001 0.000 0.327 187 A C -0.582 177.159 177.584 0.262 0.000 1.155 187 A CA -0.636 51.522 52.037 0.201 0.000 0.803 187 A CB 0.724 19.769 19.000 0.075 0.000 1.208 187 A HN 0.876 nan 8.150 nan 0.000 0.477 188 H N -0.480 118.702 119.070 0.188 0.000 3.016 188 H HA 0.696 5.252 4.556 -0.001 0.000 0.362 188 H C -2.075 173.443 175.328 0.316 0.000 1.233 188 H CA -1.023 55.139 56.048 0.190 0.000 1.124 188 H CB 0.861 30.704 29.762 0.135 0.000 1.850 188 H HN 0.385 nan 8.280 nan 0.000 0.549 189 V N 2.097 122.189 119.914 0.296 0.000 2.513 189 V HA 0.415 4.535 4.120 -0.001 0.000 0.299 189 V C 0.419 176.786 176.094 0.456 0.000 1.035 189 V CA -0.379 62.140 62.300 0.364 0.000 0.889 189 V CB 1.482 33.589 31.823 0.474 0.000 0.988 189 V HN 1.022 nan 8.190 nan 0.000 0.440 190 T N 0.692 115.487 114.554 0.402 0.000 2.918 190 T HA 0.642 4.991 4.350 -0.001 0.000 0.286 190 T C -0.745 173.900 174.700 -0.092 0.000 1.026 190 T CA -0.679 61.584 62.100 0.271 0.000 1.031 190 T CB 1.693 70.809 68.868 0.414 0.000 1.046 190 T HN 0.729 nan 8.240 nan 0.000 0.479 191 H N 0.180 118.939 119.070 -0.518 0.000 2.457 191 H HA 0.599 5.154 4.556 -0.002 0.000 0.335 191 H C -1.152 173.615 175.328 -0.935 0.000 1.115 191 H CA -0.410 55.178 56.048 -0.767 0.000 1.219 191 H CB 0.795 30.104 29.762 -0.754 0.000 1.471 191 H HN 0.848 nan 8.280 nan 0.000 0.491 192 H N 4.320 123.012 119.070 -0.630 0.000 2.947 192 H HA 0.255 4.810 4.556 -0.002 0.000 0.354 192 H C -2.619 172.448 175.328 -0.435 0.000 1.085 192 H CA -1.907 53.910 56.048 -0.386 0.000 1.253 192 H CB 1.777 31.386 29.762 -0.255 0.000 1.757 192 H HN 0.564 nan 8.280 nan 0.000 0.523 193 P HA 0.091 nan 4.420 nan 0.000 0.269 193 P C 0.007 177.242 177.300 -0.109 0.000 1.209 193 P CA -0.011 63.010 63.100 -0.132 0.000 0.776 193 P CB 2.316 33.992 31.700 -0.040 0.000 0.876 194 R N 1.078 121.511 120.500 -0.112 0.000 3.062 194 R HA 0.116 4.455 4.340 -0.001 0.000 0.161 194 R C 0.762 177.028 176.300 -0.056 0.000 0.778 194 R CA 0.536 56.580 56.100 -0.094 0.000 1.168 194 R CB 0.280 30.499 30.300 -0.134 0.000 1.618 194 R HN 0.673 nan 8.270 nan 0.000 0.566 195 S N -1.727 113.942 115.700 -0.052 0.000 3.132 195 S HA 0.143 4.612 4.470 -0.001 0.000 0.322 195 S C 0.171 174.796 174.600 0.041 0.000 1.124 195 S CA -0.466 57.735 58.200 0.002 0.000 0.906 195 S CB 0.313 63.511 63.200 -0.003 0.000 1.349 195 S HN 0.198 nan 8.310 nan 0.000 0.686 196 Y N 0.824 121.106 120.300 -0.031 0.000 2.420 196 Y HA 0.430 4.979 4.550 -0.002 0.000 0.292 196 Y C 1.481 177.371 175.900 -0.017 0.000 1.119 196 Y CA 1.278 59.367 58.100 -0.019 0.000 1.229 196 Y CB -0.425 38.028 38.460 -0.012 0.000 1.026 196 Y HN 0.758 nan 8.280 nan 0.000 0.554 197 G N -0.426 108.183 108.800 -0.318 0.000 3.829 197 G HA2 0.526 4.485 3.960 -0.001 0.000 0.279 197 G HA3 0.526 4.485 3.960 -0.001 0.000 0.279 197 G C -0.650 174.129 174.900 -0.201 0.000 1.008 197 G CA 0.268 45.137 45.100 -0.386 0.000 0.840 197 G HN 0.502 nan 8.290 nan 0.000 0.474 198 A N 0.234 122.957 122.820 -0.162 0.000 2.414 198 A HA 0.833 5.152 4.320 -0.001 0.000 0.306 198 A C -0.572 176.886 177.584 -0.211 0.000 1.054 198 A CA -0.531 51.404 52.037 -0.169 0.000 0.724 198 A CB 1.915 20.832 19.000 -0.138 0.000 1.267 198 A HN 1.057 nan 8.150 nan 0.000 0.418 199 V N -1.030 118.707 119.914 -0.295 0.000 3.074 199 V HA 0.896 5.015 4.120 -0.001 0.000 0.314 199 V C -0.251 175.574 176.094 -0.449 0.000 1.117 199 V CA -0.626 61.419 62.300 -0.426 0.000 1.014 199 V CB 1.627 33.026 31.823 -0.708 0.000 1.057 199 V HN 0.753 nan 8.190 nan 0.000 0.438 200 T N 3.420 117.706 114.554 -0.447 0.000 2.758 200 T HA 0.621 4.970 4.350 -0.001 0.000 0.285 200 T C -0.387 174.061 174.700 -0.420 0.000 0.981 200 T CA -0.163 61.705 62.100 -0.387 0.000 0.965 200 T CB 0.730 69.440 68.868 -0.264 0.000 0.927 200 T HN 0.604 nan 8.240 nan 0.000 0.448 201 L N 3.965 124.866 121.223 -0.536 0.000 2.257 201 L HA 0.540 4.879 4.340 -0.001 0.000 0.290 201 L C 0.474 177.199 176.870 -0.242 0.000 1.044 201 L CA -0.671 53.885 54.840 -0.473 0.000 0.810 201 L CB 0.978 42.545 42.059 -0.821 0.000 1.193 201 L HN 0.390 nan 8.230 nan 0.000 0.425 202 R N 3.052 123.578 120.500 0.043 0.000 2.295 202 R HA 0.370 4.709 4.340 -0.001 0.000 0.324 202 R C -1.071 175.351 176.300 0.203 0.000 0.968 202 R CA -0.416 55.682 56.100 -0.002 0.000 0.837 202 R CB 1.373 31.473 30.300 -0.334 0.000 1.133 202 R HN 0.661 nan 8.270 nan 0.000 0.450 203 c N 7.037 125.825 118.600 0.313 0.000 2.265 203 c HA 0.508 5.077 4.570 -0.001 0.000 0.332 203 c C -0.972 173.123 174.090 0.008 0.000 1.248 203 c CA -0.661 55.755 56.329 0.145 0.000 1.727 203 c CB -0.797 41.622 42.510 -0.152 0.000 2.348 203 c HN 0.866 nan 8.230 nan 0.000 0.519 204 W N 4.329 125.588 121.300 -0.068 0.000 2.469 204 W HA 0.606 5.266 4.660 0.001 0.000 0.320 204 W C -0.003 176.557 176.519 0.068 0.000 1.086 204 W CA -0.521 56.835 57.345 0.018 0.000 1.211 204 W CB 1.210 30.569 29.460 -0.168 0.000 1.298 204 W HN 0.864 nan 8.180 nan 0.000 0.525 205 A N 4.550 127.610 122.820 0.399 0.000 2.310 205 A HA 0.825 5.145 4.320 -0.001 0.000 0.304 205 A C -1.261 176.644 177.584 0.535 0.000 1.231 205 A CA -0.582 51.631 52.037 0.293 0.000 0.799 205 A CB 0.345 19.348 19.000 0.006 0.000 1.162 205 A HN 0.696 nan 8.150 nan 0.000 0.486 206 L N 1.324 122.826 121.223 0.466 0.000 2.333 206 L HA 0.723 5.063 4.340 -0.001 0.000 0.269 206 L C 1.264 178.334 176.870 0.334 0.000 1.010 206 L CA -0.428 54.660 54.840 0.414 0.000 0.818 206 L CB 1.836 44.081 42.059 0.311 0.000 1.306 206 L HN 1.115 nan 8.230 nan 0.000 0.430 207 G N 1.670 110.574 108.800 0.173 0.000 2.341 207 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.292 207 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.292 207 G C -0.285 174.694 174.900 0.132 0.000 1.021 207 G CA 0.690 45.838 45.100 0.080 0.000 0.905 207 G HN 0.516 nan 8.290 nan 0.000 0.508 208 F N -1.922 118.084 119.950 0.094 0.000 2.450 208 F HA 0.882 5.408 4.527 -0.002 0.000 0.328 208 F C -0.181 175.796 175.800 0.295 0.000 1.068 208 F CA -2.902 55.113 58.000 0.025 0.000 1.007 208 F CB 1.203 39.994 39.000 -0.347 0.000 1.251 208 F HN 0.178 nan 8.300 nan 0.000 0.492 209 Y N 1.154 121.695 120.300 0.402 0.000 2.424 209 Y HA 0.454 5.003 4.550 -0.001 0.000 0.323 209 Y C -3.063 173.158 175.900 0.535 0.000 1.174 209 Y CA -2.415 55.960 58.100 0.458 0.000 1.060 209 Y CB 1.993 40.618 38.460 0.276 0.000 1.314 209 Y HN 0.424 nan 8.280 nan 0.000 0.439 210 P HA 0.226 nan 4.420 nan 0.000 0.275 210 P C -0.105 177.207 177.300 0.019 0.000 1.270 210 P CA 0.771 63.487 63.100 -0.639 0.000 0.791 210 P CB 0.749 32.169 31.700 -0.467 0.000 1.089 211 A N -0.501 122.120 122.820 -0.331 0.000 2.014 211 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 211 A C 0.873 178.487 177.584 0.049 0.000 1.163 211 A CA 0.984 52.755 52.037 -0.444 0.000 0.652 211 A CB -1.380 16.840 19.000 -1.301 0.000 0.808 211 A HN 0.588 nan 8.150 nan 0.000 0.449 212 D N -0.094 120.282 120.400 -0.041 0.000 2.389 212 D HA 0.306 4.946 4.640 -0.001 0.000 0.263 212 D C -0.395 175.926 176.300 0.034 0.000 1.255 212 D CA 0.590 54.565 54.000 -0.042 0.000 0.914 212 D CB -0.043 40.684 40.800 -0.121 0.000 1.116 212 D HN 0.325 nan 8.370 nan 0.000 0.502 213 I N 2.202 122.766 120.570 -0.010 0.000 2.994 213 I HA 0.391 4.561 4.170 -0.001 0.000 0.306 213 I C -1.121 174.932 176.117 -0.106 0.000 1.195 213 I CA -0.552 60.690 61.300 -0.095 0.000 1.001 213 I CB 2.326 40.058 38.000 -0.447 0.000 1.244 213 I HN 0.210 nan 8.210 nan 0.000 0.437 214 T N 6.469 120.958 114.554 -0.108 0.000 2.847 214 T HA 0.551 4.900 4.350 -0.001 0.000 0.291 214 T C -0.779 173.870 174.700 -0.085 0.000 0.998 214 T CA -0.370 61.681 62.100 -0.081 0.000 0.967 214 T CB 0.887 69.719 68.868 -0.060 0.000 0.954 214 T HN 0.253 nan 8.240 nan 0.000 0.441 215 L N 3.983 125.160 121.223 -0.075 0.000 2.356 215 L HA 0.775 5.114 4.340 -0.001 0.000 0.277 215 L C 0.156 177.003 176.870 -0.038 0.000 0.996 215 L CA -0.806 53.986 54.840 -0.080 0.000 0.822 215 L CB 1.996 44.010 42.059 -0.076 0.000 1.256 215 L HN 0.757 nan 8.230 nan 0.000 0.413 216 T N -2.033 112.493 114.554 -0.048 0.000 2.956 216 T HA 0.492 4.841 4.350 -0.001 0.000 0.312 216 T C -1.425 173.291 174.700 0.027 0.000 1.151 216 T CA -0.699 61.423 62.100 0.036 0.000 1.024 216 T CB 1.294 70.189 68.868 0.044 0.000 1.140 216 T HN 0.404 nan 8.240 nan 0.000 0.473 217 W N 2.131 123.504 121.300 0.121 0.000 2.520 217 W HA 0.607 5.265 4.660 -0.002 0.000 0.323 217 W C 0.134 176.759 176.519 0.176 0.000 1.062 217 W CA -0.324 57.118 57.345 0.161 0.000 1.215 217 W CB 1.790 31.326 29.460 0.126 0.000 1.340 217 W HN 1.015 nan 8.180 nan 0.000 0.516 218 Q N 2.632 122.745 119.800 0.522 0.000 2.456 218 Q HA 0.697 5.037 4.340 -0.001 0.000 0.284 218 Q C -2.035 174.132 176.000 0.277 0.000 1.061 218 Q CA -1.180 54.819 55.803 0.326 0.000 0.799 218 Q CB 2.594 31.436 28.738 0.174 0.000 1.445 218 Q HN 0.585 nan 8.270 nan 0.000 0.411 219 L N 2.895 124.178 121.223 0.099 0.000 2.343 219 L HA 0.390 4.729 4.340 -0.001 0.000 0.278 219 L C -0.912 175.927 176.870 -0.051 0.000 0.996 219 L CA -0.578 54.196 54.840 -0.109 0.000 0.831 219 L CB 1.289 43.194 42.059 -0.257 0.000 1.232 219 L HN 1.041 nan 8.230 nan 0.000 0.413 220 N N 4.089 122.767 118.700 -0.037 0.000 2.650 220 N HA -0.217 4.522 4.740 -0.001 0.000 0.272 220 N C 0.769 176.278 175.510 -0.002 0.000 1.058 220 N CA 1.499 54.540 53.050 -0.014 0.000 0.765 220 N CB -0.529 37.937 38.487 -0.035 0.000 0.902 220 N HN 1.097 nan 8.380 nan 0.000 0.551 221 G N 0.564 109.371 108.800 0.012 0.000 4.148 221 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.221 221 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.221 221 G C 0.045 174.934 174.900 -0.019 0.000 1.373 221 G CA 0.768 45.860 45.100 -0.014 0.000 0.940 221 G HN 0.994 nan 8.290 nan 0.000 0.610 222 E N 2.432 122.630 120.200 -0.003 0.000 2.529 222 E HA 0.362 4.712 4.350 -0.001 0.000 0.259 222 E C 0.343 176.962 176.600 0.032 0.000 0.966 222 E CA 0.453 56.857 56.400 0.007 0.000 0.937 222 E CB 0.289 29.995 29.700 0.011 0.000 0.923 222 E HN 0.514 nan 8.360 nan 0.000 0.468 223 E N 3.922 124.139 120.200 0.028 0.000 2.259 223 E HA 0.116 4.466 4.350 -0.001 0.000 0.281 223 E C -0.165 176.488 176.600 0.088 0.000 1.027 223 E CA -0.378 56.058 56.400 0.059 0.000 0.838 223 E CB 0.563 30.279 29.700 0.026 0.000 1.066 223 E HN 0.598 nan 8.360 nan 0.000 0.401 224 L N 4.880 126.191 121.223 0.147 0.000 2.939 224 L HA 0.022 4.361 4.340 -0.001 0.000 0.239 224 L C 1.943 178.882 176.870 0.115 0.000 1.325 224 L CA -0.116 54.810 54.840 0.143 0.000 1.170 224 L CB -0.681 41.503 42.059 0.208 0.000 1.538 224 L HN 0.712 nan 8.230 nan 0.000 0.452 225 T N 0.050 114.654 114.554 0.084 0.000 2.680 225 T HA -0.299 4.050 4.350 -0.001 0.000 0.268 225 T C 1.707 176.436 174.700 0.049 0.000 1.033 225 T CA 2.112 64.249 62.100 0.062 0.000 1.152 225 T CB 0.071 68.962 68.868 0.037 0.000 0.859 225 T HN 0.559 nan 8.240 nan 0.000 0.452 226 Q N -0.440 119.384 119.800 0.041 0.000 2.269 226 Q HA 0.015 4.354 4.340 -0.001 0.000 0.201 226 Q C 1.703 177.716 176.000 0.022 0.000 0.946 226 Q CA 1.013 56.832 55.803 0.027 0.000 0.877 226 Q CB 0.184 28.933 28.738 0.020 0.000 0.963 226 Q HN 0.633 nan 8.270 nan 0.000 0.472 227 D N 0.222 120.638 120.400 0.027 0.000 2.340 227 D HA 0.017 4.656 4.640 -0.001 0.000 0.220 227 D C 0.386 176.682 176.300 -0.005 0.000 1.039 227 D CA 0.278 54.278 54.000 -0.000 0.000 0.866 227 D CB 0.274 41.069 40.800 -0.009 0.000 0.913 227 D HN 0.226 nan 8.370 nan 0.000 0.523 228 M N 1.713 121.338 119.600 0.042 0.000 2.120 228 M HA 0.065 4.544 4.480 -0.001 0.000 0.354 228 M C -0.119 176.223 176.300 0.071 0.000 1.287 228 M CA -0.026 55.322 55.300 0.080 0.000 1.103 228 M CB 1.180 33.870 32.600 0.149 0.000 1.623 228 M HN -0.258 nan 8.290 nan 0.000 0.471 229 E N 5.133 125.393 120.200 0.101 0.000 2.174 229 E HA 0.397 4.746 4.350 -0.001 0.000 0.282 229 E C -1.844 174.819 176.600 0.105 0.000 0.992 229 E CA -0.446 56.023 56.400 0.116 0.000 0.803 229 E CB 1.327 31.148 29.700 0.203 0.000 1.090 229 E HN 0.718 nan 8.360 nan 0.000 0.396 230 L N 4.979 126.160 121.223 -0.070 0.000 2.365 230 L HA 0.486 4.825 4.340 -0.001 0.000 0.273 230 L C -1.050 175.544 176.870 -0.460 0.000 1.000 230 L CA -0.838 53.867 54.840 -0.225 0.000 0.819 230 L CB 1.868 43.858 42.059 -0.114 0.000 1.284 230 L HN 0.354 nan 8.230 nan 0.000 0.418 231 V N 4.328 123.750 119.914 -0.819 0.000 2.617 231 V HA 0.254 4.373 4.120 -0.001 0.000 0.298 231 V C -0.128 175.708 176.094 -0.430 0.000 1.048 231 V CA -0.525 61.292 62.300 -0.805 0.000 0.964 231 V CB 1.964 32.911 31.823 -1.460 0.000 1.004 231 V HN 0.892 nan 8.190 nan 0.000 0.466 232 E N 3.382 123.423 120.200 -0.266 0.000 2.415 232 E HA 0.055 4.404 4.350 -0.001 0.000 0.262 232 E C -0.369 176.163 176.600 -0.113 0.000 1.038 232 E CA -0.385 55.925 56.400 -0.150 0.000 0.921 232 E CB 0.535 30.178 29.700 -0.095 0.000 0.950 232 E HN 0.597 nan 8.360 nan 0.000 0.438 233 T N 3.711 118.235 114.554 -0.050 0.000 2.934 233 T HA 0.085 4.435 4.350 -0.001 0.000 0.306 233 T C 0.137 174.885 174.700 0.079 0.000 1.042 233 T CA 0.036 62.162 62.100 0.043 0.000 1.145 233 T CB 0.104 68.994 68.868 0.036 0.000 0.982 233 T HN 0.532 nan 8.240 nan 0.000 0.544 234 R N 3.156 123.757 120.500 0.168 0.000 2.744 234 R HA 0.583 4.922 4.340 -0.001 0.000 0.279 234 R C -3.269 173.202 176.300 0.285 0.000 0.977 234 R CA -2.486 53.731 56.100 0.195 0.000 0.906 234 R CB 1.598 31.964 30.300 0.110 0.000 1.197 234 R HN 0.275 nan 8.270 nan 0.000 0.463 235 P HA 0.103 nan 4.420 nan 0.000 0.281 235 P C 0.011 177.237 177.300 -0.123 0.000 1.252 235 P CA -0.176 62.856 63.100 -0.114 0.000 0.778 235 P CB 1.756 33.419 31.700 -0.060 0.000 0.895 236 A N 3.516 126.203 122.820 -0.222 0.000 2.066 236 A HA 0.227 4.546 4.320 -0.001 0.000 0.218 236 A C 1.720 179.241 177.584 -0.105 0.000 1.157 236 A CA 1.518 53.488 52.037 -0.111 0.000 0.670 236 A CB -1.266 17.664 19.000 -0.117 0.000 0.804 236 A HN 0.696 nan 8.150 nan 0.000 0.453 237 G N -0.117 108.586 108.800 -0.161 0.000 2.232 237 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.226 237 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.226 237 G C 0.407 175.234 174.900 -0.123 0.000 0.996 237 G CA 0.807 45.838 45.100 -0.116 0.000 0.626 237 G HN 0.817 nan 8.290 nan 0.000 0.509 238 D N -0.013 120.302 120.400 -0.143 0.000 2.368 238 D HA 0.452 5.091 4.640 -0.001 0.000 0.218 238 D C 1.722 177.931 176.300 -0.151 0.000 1.112 238 D CA 0.698 54.626 54.000 -0.121 0.000 0.834 238 D CB -0.180 40.564 40.800 -0.092 0.000 0.953 238 D HN 1.602 nan 8.370 nan 0.000 0.505 239 G N -0.272 108.393 108.800 -0.224 0.000 2.218 239 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 239 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 239 G C 0.498 175.210 174.900 -0.313 0.000 0.994 239 G CA 0.269 45.226 45.100 -0.238 0.000 0.637 239 G HN 0.802 nan 8.290 nan 0.000 0.505 240 T N -1.383 112.950 114.554 -0.369 0.000 2.919 240 T HA 0.832 5.182 4.350 -0.001 0.000 0.282 240 T C -0.229 174.002 174.700 -0.781 0.000 1.020 240 T CA -0.839 61.053 62.100 -0.347 0.000 0.994 240 T CB 2.287 71.074 68.868 -0.135 0.000 1.180 240 T HN 0.408 nan 8.240 nan 0.000 0.566 241 F N -0.271 119.372 119.950 -0.513 0.000 2.618 241 F HA 0.639 5.165 4.527 -0.001 0.000 0.332 241 F C 0.380 175.704 175.800 -0.792 0.000 1.061 241 F CA -1.012 56.579 58.000 -0.682 0.000 0.974 241 F CB 2.184 40.713 39.000 -0.786 0.000 1.310 241 F HN 0.567 nan 8.300 nan 0.000 0.491 242 Q N 0.845 120.613 119.800 -0.054 0.000 2.451 242 Q HA 0.676 5.015 4.340 -0.001 0.000 0.281 242 Q C -1.422 174.823 176.000 0.408 0.000 1.099 242 Q CA -1.322 54.649 55.803 0.280 0.000 0.806 242 Q CB 3.764 32.678 28.738 0.292 0.000 1.419 242 Q HN 0.527 nan 8.270 nan 0.000 0.427 243 K N 1.255 121.938 120.400 0.472 0.000 2.639 243 K HA 0.407 4.726 4.320 -0.001 0.000 0.279 243 K C -2.056 174.651 176.600 0.178 0.000 0.976 243 K CA -0.547 55.862 56.287 0.203 0.000 0.861 243 K CB 1.851 34.490 32.500 0.231 0.000 1.436 243 K HN 0.803 nan 8.250 nan 0.000 0.400 244 W N 0.786 122.030 121.300 -0.093 0.000 3.075 244 W HA 0.826 5.486 4.660 -0.001 0.000 0.334 244 W C -1.962 174.446 176.519 -0.184 0.000 1.243 244 W CA -1.083 56.093 57.345 -0.281 0.000 1.170 244 W CB 1.387 30.331 29.460 -0.859 0.000 1.452 244 W HN 0.698 nan 8.180 nan 0.000 0.572 245 A N 1.915 125.004 122.820 0.449 0.000 2.455 245 A HA 0.743 5.063 4.320 -0.001 0.000 0.300 245 A C -0.829 177.136 177.584 0.634 0.000 1.040 245 A CA -0.418 51.902 52.037 0.471 0.000 0.697 245 A CB 1.657 20.828 19.000 0.284 0.000 1.265 245 A HN 0.953 nan 8.150 nan 0.000 0.407 246 S N 0.208 116.183 115.700 0.457 0.000 2.632 246 S HA 0.872 5.341 4.470 -0.001 0.000 0.289 246 S C -1.068 173.411 174.600 -0.202 0.000 1.115 246 S CA -0.737 57.497 58.200 0.057 0.000 0.889 246 S CB 1.640 64.765 63.200 -0.125 0.000 1.116 246 S HN 1.922 nan 8.310 nan 0.000 0.486 247 V N 0.297 119.860 119.914 -0.584 0.000 2.841 247 V HA 0.810 4.929 4.120 -0.001 0.000 0.310 247 V C -0.446 175.334 176.094 -0.524 0.000 1.090 247 V CA -0.468 61.504 62.300 -0.547 0.000 0.930 247 V CB 1.397 32.754 31.823 -0.778 0.000 1.014 247 V HN 1.360 nan 8.190 nan 0.000 0.425 248 V N 6.100 125.796 119.914 -0.363 0.000 2.432 248 V HA 0.775 4.894 4.120 -0.001 0.000 0.271 248 V C -0.298 175.558 176.094 -0.397 0.000 1.046 248 V CA 0.227 62.331 62.300 -0.327 0.000 0.945 248 V CB 1.393 nan 31.823 nan 0.000 0.992 248 V HN 0.655 nan 8.190 nan 0.000 0.471 249 V N 6.920 126.562 119.914 -0.453 0.000 2.841 249 V HA 0.539 4.658 4.120 -0.001 0.000 0.310 249 V C -2.394 173.525 176.094 -0.291 0.000 1.090 249 V CA -1.669 60.339 62.300 -0.486 0.000 0.930 249 V CB 2.848 34.130 31.823 -0.902 0.000 1.014 249 V HN 0.905 nan 8.190 nan 0.000 0.425 250 P HA 0.092 nan 4.420 nan 0.000 0.267 250 P C -0.382 176.868 177.300 -0.083 0.000 1.205 250 P CA -0.209 62.831 63.100 -0.100 0.000 0.765 250 P CB 0.937 32.618 31.700 -0.033 0.000 0.828 251 L N 3.713 124.874 121.223 -0.105 0.000 2.543 251 L HA 0.213 4.552 4.340 -0.001 0.000 0.285 251 L C 1.531 178.396 176.870 -0.007 0.000 1.236 251 L CA 2.267 57.071 54.840 -0.061 0.000 0.871 251 L CB -0.891 41.106 42.059 -0.104 0.000 1.121 251 L HN 0.858 nan 8.230 nan 0.000 0.501 252 G N 3.202 112.035 108.800 0.056 0.000 2.268 252 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.240 252 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.240 252 G C 0.883 175.852 174.900 0.114 0.000 1.010 252 G CA 0.475 45.623 45.100 0.080 0.000 0.618 252 G HN 0.633 nan 8.290 nan 0.000 0.516 253 K N 0.321 120.795 120.400 0.123 0.000 2.455 253 K HA 0.338 4.658 4.320 -0.001 0.000 0.206 253 K C 1.463 178.249 176.600 0.311 0.000 1.027 253 K CA 0.250 56.652 56.287 0.192 0.000 1.113 253 K CB 0.456 33.072 32.500 0.193 0.000 0.850 253 K HN 0.375 nan 8.250 nan 0.000 0.503 254 E N 1.290 121.639 120.200 0.247 0.000 2.031 254 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 254 E C 1.871 178.751 176.600 0.467 0.000 0.994 254 E CA 0.932 57.487 56.400 0.258 0.000 0.800 254 E CB 0.017 29.780 29.700 0.105 0.000 0.752 254 E HN 0.120 nan 8.360 nan 0.000 0.447 255 Q N 0.794 120.869 119.800 0.459 0.000 2.217 255 Q HA -0.218 4.121 4.340 -0.001 0.000 0.209 255 Q C 1.319 177.488 176.000 0.282 0.000 0.988 255 Q CA 1.323 57.343 55.803 0.361 0.000 0.878 255 Q CB -0.244 28.628 28.738 0.222 0.000 0.909 255 Q HN 0.271 nan 8.270 nan 0.000 0.424 256 N N -0.550 118.298 118.700 0.247 0.000 2.309 256 N HA -0.112 4.627 4.740 -0.001 0.000 0.182 256 N C 0.039 175.558 175.510 0.014 0.000 1.018 256 N CA 0.668 53.761 53.050 0.073 0.000 0.876 256 N CB -0.242 38.203 38.487 -0.070 0.000 0.972 256 N HN 0.224 nan 8.380 nan 0.000 0.434 257 Y N -0.071 120.354 120.300 0.208 0.000 2.300 257 Y HA 0.365 4.915 4.550 -0.001 0.000 0.328 257 Y C 1.121 177.289 175.900 0.445 0.000 1.270 257 Y CA -0.275 58.014 58.100 0.315 0.000 1.352 257 Y CB 0.938 39.548 38.460 0.251 0.000 1.286 257 Y HN -0.291 nan 8.280 nan 0.000 0.536 258 T N 1.361 116.287 114.554 0.620 0.000 2.956 258 T HA 0.572 4.922 4.350 -0.001 0.000 0.312 258 T C -1.380 173.279 174.700 -0.069 0.000 1.151 258 T CA -0.762 61.485 62.100 0.245 0.000 1.024 258 T CB 0.024 68.958 68.868 0.109 0.000 1.140 258 T HN 0.908 nan 8.240 nan 0.000 0.473 259 c N 3.786 121.961 118.600 -0.707 0.000 2.411 259 c HA 0.773 5.343 4.570 -0.001 0.000 0.330 259 c C -0.291 173.400 174.090 -0.664 0.000 1.224 259 c CA -0.854 54.911 56.329 -0.939 0.000 1.770 259 c CB 0.374 41.775 42.510 -1.848 0.000 2.297 259 c HN 0.937 nan 8.230 nan 0.000 0.507 260 H N 1.528 120.418 119.070 -0.301 0.000 2.595 260 H HA 0.481 5.037 4.556 -0.001 0.000 0.313 260 H C -0.769 174.463 175.328 -0.161 0.000 1.023 260 H CA -0.183 55.762 56.048 -0.172 0.000 1.218 260 H CB 1.815 31.515 29.762 -0.103 0.000 1.403 260 H HN 0.625 nan 8.280 nan 0.000 0.477 261 V N 4.726 124.587 119.914 -0.088 0.000 2.407 261 V HA 0.152 4.271 4.120 -0.001 0.000 0.278 261 V C 0.300 176.371 176.094 -0.039 0.000 1.037 261 V CA -0.713 61.534 62.300 -0.088 0.000 0.900 261 V CB 0.998 32.758 31.823 -0.106 0.000 0.983 261 V HN 0.714 nan 8.190 nan 0.000 0.459 262 N N 3.564 122.240 118.700 -0.041 0.000 2.354 262 N HA 0.505 5.244 4.740 -0.001 0.000 0.287 262 N C -1.126 174.389 175.510 0.008 0.000 1.016 262 N CA -0.448 52.593 53.050 -0.014 0.000 0.871 262 N CB 2.142 40.614 38.487 -0.025 0.000 1.299 262 N HN 0.861 nan 8.380 nan 0.000 0.482 263 H N 0.412 119.424 119.070 -0.095 0.000 3.112 263 H HA 0.030 4.586 4.556 -0.001 0.000 0.347 263 H C 0.242 175.545 175.328 -0.043 0.000 1.188 263 H CA -0.225 55.764 56.048 -0.098 0.000 1.240 263 H CB 1.841 31.513 29.762 -0.149 0.000 1.920 263 H HN 0.655 nan 8.280 nan 0.000 0.535 264 E N 2.518 122.413 120.200 -0.508 0.000 2.147 264 E HA -0.132 4.218 4.350 -0.001 0.000 0.199 264 E C 1.443 178.030 176.600 -0.023 0.000 1.005 264 E CA 1.643 57.889 56.400 -0.256 0.000 0.810 264 E CB -0.321 29.187 29.700 -0.321 0.000 0.736 264 E HN 0.740 nan 8.360 nan 0.000 0.460 265 G N 0.342 109.266 108.800 0.206 0.000 2.882 265 G HA2 0.067 4.026 3.960 -0.001 0.000 0.206 265 G HA3 0.067 4.026 3.960 -0.001 0.000 0.206 265 G C 0.262 175.275 174.900 0.188 0.000 1.155 265 G CA -0.115 45.147 45.100 0.270 0.000 0.800 265 G HN 0.059 nan 8.290 nan 0.000 0.524 266 L N -0.122 121.189 121.223 0.145 0.000 2.317 266 L HA 0.325 4.665 4.340 -0.001 0.000 0.281 266 L C -1.289 175.612 176.870 0.052 0.000 1.024 266 L CA -2.018 52.875 54.840 0.088 0.000 0.810 266 L CB 2.327 44.431 42.059 0.076 0.000 1.240 266 L HN -0.113 nan 8.230 nan 0.000 0.427 267 P HA -0.135 nan 4.420 nan 0.000 0.216 267 P C -0.565 176.748 177.300 0.021 0.000 1.150 267 P CA 1.098 64.215 63.100 0.029 0.000 0.837 267 P CB 0.224 31.940 31.700 0.026 0.000 0.786 268 E N -3.224 116.990 120.200 0.023 0.000 2.416 268 E HA 0.404 4.753 4.350 -0.001 0.000 0.280 268 E C -3.194 173.419 176.600 0.022 0.000 1.055 268 E CA -2.413 53.998 56.400 0.019 0.000 0.825 268 E CB 0.284 29.994 29.700 0.017 0.000 1.312 268 E HN -0.285 nan 8.360 nan 0.000 0.452 269 P HA 0.031 nan 4.420 nan 0.000 0.265 269 P C -0.688 176.624 177.300 0.020 0.000 1.187 269 P CA 0.237 63.357 63.100 0.033 0.000 0.766 269 P CB 0.379 32.115 31.700 0.061 0.000 0.820 270 L N 2.391 123.607 121.223 -0.010 0.000 2.379 270 L HA 0.448 4.787 4.340 -0.001 0.000 0.269 270 L C 0.402 177.181 176.870 -0.153 0.000 1.084 270 L CA -0.054 54.753 54.840 -0.054 0.000 0.802 270 L CB 1.234 43.260 42.059 -0.056 0.000 1.175 270 L HN 0.302 nan 8.230 nan 0.000 0.448 271 T N 3.622 118.063 114.554 -0.188 0.000 2.965 271 T HA 0.555 4.904 4.350 -0.001 0.000 0.306 271 T C -0.525 174.044 174.700 -0.220 0.000 0.991 271 T CA -0.405 61.480 62.100 -0.359 0.000 1.001 271 T CB 0.947 69.665 68.868 -0.250 0.000 0.984 271 T HN 0.233 nan 8.240 nan 0.000 0.446 272 L N 2.808 123.877 121.223 -0.257 0.000 2.342 272 L HA 0.641 4.980 4.340 -0.001 0.000 0.271 272 L C 1.208 178.065 176.870 -0.023 0.000 1.008 272 L CA -0.815 53.963 54.840 -0.103 0.000 0.818 272 L CB 2.264 44.270 42.059 -0.089 0.000 1.296 272 L HN 0.498 nan 8.230 nan 0.000 0.427 273 R N 1.003 121.579 120.500 0.126 0.000 2.306 273 R HA 0.190 4.529 4.340 -0.001 0.000 0.183 273 R C -0.995 175.594 176.300 0.482 0.000 0.937 273 R CA -0.095 56.168 56.100 0.272 0.000 1.118 273 R CB 0.742 31.154 30.300 0.187 0.000 1.224 273 R HN 0.627 nan 8.270 nan 0.000 0.597 274 W N 0.000 121.388 121.300 0.147 0.000 2.388 274 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 274 W CA 0.000 57.423 57.345 0.131 0.000 1.226 274 W CB 0.000 29.572 29.460 0.187 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535