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 1s7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 0.000 174.723 174.900 -0.295 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 2 P HA 0.457 nan 4.420 nan 0.000 0.276 2 P C -1.178 175.796 177.300 -0.543 0.000 1.252 2 P CA -0.051 62.884 63.100 -0.275 0.000 0.802 2 P CB 1.199 32.826 31.700 -0.122 0.000 1.035 3 H N -1.187 117.902 119.070 0.032 0.000 2.980 3 H HA 0.460 5.015 4.556 -0.001 0.000 0.367 3 H C -0.419 174.955 175.328 0.076 0.000 1.206 3 H CA -0.471 55.607 56.048 0.049 0.000 1.126 3 H CB 2.185 31.967 29.762 0.033 0.000 1.838 3 H HN 0.521 nan 8.280 nan 0.000 0.552 4 S N 1.403 117.245 115.700 0.237 0.000 2.549 4 S HA 0.538 5.007 4.470 -0.001 0.000 0.280 4 S C -1.359 173.374 174.600 0.221 0.000 1.109 4 S CA -0.877 57.456 58.200 0.221 0.000 0.905 4 S CB 2.298 65.641 63.200 0.237 0.000 1.081 4 S HN 0.353 nan 8.310 nan 0.000 0.477 5 L N 2.134 123.489 121.223 0.219 0.000 2.325 5 L HA 0.709 5.049 4.340 -0.001 0.000 0.281 5 L C -0.675 176.349 176.870 0.256 0.000 1.004 5 L CA -0.296 54.682 54.840 0.230 0.000 0.823 5 L CB 1.186 43.411 42.059 0.277 0.000 1.236 5 L HN 0.898 nan 8.230 nan 0.000 0.415 6 R N 4.376 125.015 120.500 0.233 0.000 2.574 6 R HA 0.492 4.832 4.340 -0.001 0.000 0.288 6 R C -1.758 174.577 176.300 0.059 0.000 1.004 6 R CA -0.649 55.573 56.100 0.204 0.000 0.895 6 R CB 2.051 32.453 30.300 0.170 0.000 1.191 6 R HN 0.504 nan 8.270 nan 0.000 0.444 7 Y N 2.053 122.461 120.300 0.180 0.000 2.335 7 Y HA 0.386 4.935 4.550 -0.001 0.000 0.338 7 Y C -0.455 175.418 175.900 -0.044 0.000 0.977 7 Y CA -0.598 57.619 58.100 0.195 0.000 1.114 7 Y CB 1.207 39.783 38.460 0.194 0.000 1.182 7 Y HN 0.410 nan 8.280 nan 0.000 0.463 8 F N 3.640 123.779 119.950 0.316 0.000 2.385 8 F HA 0.492 5.018 4.527 -0.001 0.000 0.360 8 F C -0.023 175.825 175.800 0.079 0.000 1.122 8 F CA -0.932 57.175 58.000 0.178 0.000 1.090 8 F CB 1.151 40.254 39.000 0.171 0.000 1.150 8 F HN 0.219 nan 8.300 nan 0.000 0.472 9 V N 2.643 122.611 119.914 0.090 0.000 2.555 9 V HA 0.826 4.946 4.120 -0.001 0.000 0.302 9 V C -0.717 175.246 176.094 -0.219 0.000 1.038 9 V CA -0.015 62.205 62.300 -0.133 0.000 0.887 9 V CB 1.966 33.667 31.823 -0.204 0.000 0.991 9 V HN 0.706 nan 8.190 nan 0.000 0.434 10 T N 5.534 119.893 114.554 -0.325 0.000 2.928 10 T HA 0.823 5.172 4.350 -0.001 0.000 0.296 10 T C -0.479 174.089 174.700 -0.219 0.000 1.000 10 T CA 0.022 61.995 62.100 -0.213 0.000 0.989 10 T CB 1.467 70.271 68.868 -0.106 0.000 1.005 10 T HN 1.399 nan 8.240 nan 0.000 0.442 11 A N 2.486 125.263 122.820 -0.073 0.000 2.343 11 A HA 0.839 5.158 4.320 -0.001 0.000 0.308 11 A C -0.352 177.297 177.584 0.109 0.000 1.092 11 A CA -0.869 51.237 52.037 0.114 0.000 0.751 11 A CB 0.945 20.083 19.000 0.230 0.000 1.203 11 A HN 1.155 nan 8.150 nan 0.000 0.452 12 V N 1.343 121.318 119.914 0.102 0.000 2.482 12 V HA 0.774 4.893 4.120 -0.001 0.000 0.295 12 V C 0.027 176.169 176.094 0.080 0.000 1.026 12 V CA -0.209 62.134 62.300 0.072 0.000 0.856 12 V CB 0.697 32.535 31.823 0.025 0.000 1.001 12 V HN 1.163 nan 8.190 nan 0.000 0.424 13 S N 4.758 120.513 115.700 0.092 0.000 2.603 13 S HA 0.665 5.134 4.470 -0.001 0.000 0.268 13 S C 0.087 174.712 174.600 0.042 0.000 1.317 13 S CA -0.807 57.444 58.200 0.085 0.000 1.012 13 S CB 0.952 64.226 63.200 0.124 0.000 0.926 13 S HN 0.898 nan 8.310 nan 0.000 0.539 14 R N 0.698 121.221 120.500 0.038 0.000 2.655 14 R HA 0.291 4.630 4.340 -0.001 0.000 0.261 14 R C -3.123 173.188 176.300 0.020 0.000 1.624 14 R CA -1.425 54.685 56.100 0.017 0.000 1.655 14 R CB 0.762 31.072 30.300 0.016 0.000 1.356 14 R HN 0.447 nan 8.270 nan 0.000 0.684 15 P HA 0.004 nan 4.420 nan 0.000 0.264 15 P C 0.942 178.251 177.300 0.015 0.000 1.193 15 P CA 1.130 64.245 63.100 0.026 0.000 0.763 15 P CB 0.833 32.552 31.700 0.031 0.000 0.810 16 G N 2.458 111.268 108.800 0.016 0.000 2.217 16 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.246 16 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.246 16 G C 0.385 175.290 174.900 0.008 0.000 0.990 16 G CA 0.034 45.141 45.100 0.011 0.000 0.627 16 G HN 0.506 nan 8.290 nan 0.000 0.522 17 L N 0.343 121.572 121.223 0.010 0.000 3.122 17 L HA 0.561 4.900 4.340 -0.001 0.000 0.274 17 L C 1.406 178.283 176.870 0.011 0.000 1.222 17 L CA 0.247 55.091 54.840 0.007 0.000 1.028 17 L CB 0.267 42.328 42.059 0.004 0.000 1.386 17 L HN 1.155 nan 8.230 nan 0.000 0.578 18 G N 0.410 109.219 108.800 0.016 0.000 2.482 18 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.214 18 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.214 18 G C -0.591 174.326 174.900 0.027 0.000 1.271 18 G CA -0.794 44.317 45.100 0.019 0.000 0.944 18 G HN 0.063 nan 8.290 nan 0.000 0.568 19 E N 1.524 121.743 120.200 0.031 0.000 2.374 19 E HA 0.447 4.797 4.350 -0.001 0.000 0.260 19 E C -1.967 174.667 176.600 0.056 0.000 1.101 19 E CA -1.271 55.155 56.400 0.043 0.000 0.907 19 E CB 0.119 29.846 29.700 0.044 0.000 1.014 19 E HN 0.287 nan 8.360 nan 0.000 0.427 20 P HA 0.033 nan 4.420 nan 0.000 0.268 20 P C -0.145 177.221 177.300 0.109 0.000 1.208 20 P CA 0.141 63.298 63.100 0.096 0.000 0.777 20 P CB 0.459 32.236 31.700 0.128 0.000 0.875 21 R N 2.006 122.562 120.500 0.093 0.000 2.438 21 R HA 0.265 4.604 4.340 -0.001 0.000 0.287 21 R C -1.135 175.261 176.300 0.159 0.000 1.077 21 R CA -0.118 56.038 56.100 0.092 0.000 1.034 21 R CB 0.009 30.328 30.300 0.032 0.000 0.993 21 R HN 0.469 nan 8.270 nan 0.000 0.459 22 Y N 5.064 125.389 120.300 0.042 0.000 2.373 22 Y HA 0.430 4.979 4.550 -0.001 0.000 0.336 22 Y C -1.242 174.710 175.900 0.086 0.000 0.979 22 Y CA -0.826 57.312 58.100 0.063 0.000 1.080 22 Y CB 1.468 40.007 38.460 0.131 0.000 1.190 22 Y HN 0.522 nan 8.280 nan 0.000 0.446 23 M N 5.168 124.389 119.600 -0.631 0.000 2.446 23 M HA 0.451 4.931 4.480 -0.001 0.000 0.294 23 M C -1.514 174.470 176.300 -0.526 0.000 1.158 23 M CA -0.659 54.392 55.300 -0.414 0.000 0.899 23 M CB 2.962 35.435 32.600 -0.212 0.000 1.687 23 M HN 0.581 nan 8.290 nan 0.000 0.455 24 E N 1.832 121.890 120.200 -0.237 0.000 2.224 24 E HA 0.617 4.966 4.350 -0.001 0.000 0.265 24 E C -1.463 175.196 176.600 0.099 0.000 0.878 24 E CA -0.830 55.546 56.400 -0.040 0.000 0.759 24 E CB 3.162 32.899 29.700 0.062 0.000 1.164 24 E HN 0.322 nan 8.360 nan 0.000 0.414 25 V N 1.900 121.953 119.914 0.233 0.000 2.483 25 V HA 0.574 4.694 4.120 -0.001 0.000 0.297 25 V C 0.270 176.542 176.094 0.298 0.000 1.027 25 V CA -0.808 61.613 62.300 0.202 0.000 0.855 25 V CB 1.828 33.765 31.823 0.190 0.000 0.995 25 V HN 0.777 nan 8.190 nan 0.000 0.424 26 G N 3.068 111.886 108.800 0.029 0.000 2.371 26 G HA2 0.662 4.621 3.960 -0.001 0.000 0.326 26 G HA3 0.662 4.621 3.960 -0.001 0.000 0.326 26 G C -1.676 173.240 174.900 0.028 0.000 1.127 26 G CA -0.311 44.684 45.100 -0.176 0.000 0.885 26 G HN 0.472 nan 8.290 nan 0.000 0.477 27 Y N 0.340 120.872 120.300 0.386 0.000 2.425 27 Y HA 0.463 5.012 4.550 -0.001 0.000 0.344 27 Y C -0.069 175.990 175.900 0.266 0.000 0.969 27 Y CA -0.813 57.558 58.100 0.451 0.000 1.052 27 Y CB 2.781 41.474 38.460 0.388 0.000 1.215 27 Y HN 0.350 nan 8.280 nan 0.000 0.451 28 V N 4.412 124.470 119.914 0.240 0.000 2.370 28 V HA 0.278 4.397 4.120 -0.001 0.000 0.283 28 V C -0.189 176.084 176.094 0.298 0.000 1.023 28 V CA -0.650 61.712 62.300 0.104 0.000 0.857 28 V CB 0.743 32.494 31.823 -0.120 0.000 0.985 28 V HN 0.964 nan 8.190 nan 0.000 0.443 29 D N 3.367 123.942 120.400 0.292 0.000 3.608 29 D HA -0.242 4.397 4.640 -0.001 0.000 0.152 29 D C 0.659 177.156 176.300 0.329 0.000 0.971 29 D CA 1.820 55.993 54.000 0.287 0.000 1.072 29 D CB -0.357 40.630 40.800 0.312 0.000 0.507 29 D HN 0.716 nan 8.370 nan 0.000 0.520 30 D N 0.687 121.295 120.400 0.346 0.000 2.342 30 D HA 0.077 4.716 4.640 -0.001 0.000 0.221 30 D C 0.383 177.115 176.300 0.720 0.000 1.101 30 D CA 0.584 54.823 54.000 0.398 0.000 0.837 30 D CB -0.010 40.876 40.800 0.144 0.000 0.938 30 D HN 0.356 nan 8.370 nan 0.000 0.508 31 T N -1.665 113.307 114.554 0.696 0.000 2.758 31 T HA 0.272 4.621 4.350 -0.001 0.000 0.285 31 T C -0.040 174.915 174.700 0.426 0.000 0.981 31 T CA -0.850 61.596 62.100 0.577 0.000 0.965 31 T CB 2.370 71.527 68.868 0.482 0.000 0.927 31 T HN -0.115 nan 8.240 nan 0.000 0.448 32 E N 2.871 123.142 120.200 0.117 0.000 2.415 32 E HA 0.193 4.542 4.350 -0.001 0.000 0.263 32 E C -0.192 176.401 176.600 -0.011 0.000 0.995 32 E CA -0.269 55.922 56.400 -0.348 0.000 0.915 32 E CB 0.258 29.737 29.700 -0.368 0.000 0.951 32 E HN 0.798 nan 8.360 nan 0.000 0.449 33 F N 3.913 123.711 119.950 -0.255 0.000 2.819 33 F HA 0.231 4.758 4.527 -0.001 0.000 0.325 33 F C -0.601 175.088 175.800 -0.185 0.000 1.041 33 F CA -0.191 57.647 58.000 -0.269 0.000 1.184 33 F CB 0.230 39.061 39.000 -0.282 0.000 1.019 33 F HN 0.135 nan 8.300 nan 0.000 0.590 34 V N -0.249 119.199 119.914 -0.777 0.000 3.147 34 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 34 V C -1.035 175.031 176.094 -0.046 0.000 1.209 34 V CA -1.154 60.941 62.300 -0.342 0.000 1.023 34 V CB 1.877 33.445 31.823 -0.425 0.000 1.059 34 V HN 0.533 nan 8.190 nan 0.000 0.435 35 R N 1.702 122.286 120.500 0.141 0.000 2.594 35 R HA 0.678 5.017 4.340 -0.001 0.000 0.265 35 R C -2.615 173.559 176.300 -0.210 0.000 1.070 35 R CA -0.542 55.551 56.100 -0.013 0.000 0.909 35 R CB 2.320 32.566 30.300 -0.090 0.000 1.243 35 R HN 0.922 nan 8.270 nan 0.000 0.455 36 F N 3.193 122.793 119.950 -0.583 0.000 2.507 36 F HA 0.481 5.008 4.527 -0.001 0.000 0.325 36 F C -1.350 174.266 175.800 -0.307 0.000 1.116 36 F CA -0.508 57.150 58.000 -0.570 0.000 0.930 36 F CB 1.873 40.351 39.000 -0.870 0.000 1.146 36 F HN 0.525 nan 8.300 nan 0.000 0.447 37 D N 2.894 122.778 120.400 -0.860 0.000 2.686 37 D HA 0.161 4.800 4.640 -0.001 0.000 0.249 37 D C 0.446 176.364 176.300 -0.636 0.000 1.260 37 D CA -0.118 53.567 54.000 -0.525 0.000 0.910 37 D CB 2.058 42.669 40.800 -0.315 0.000 1.323 37 D HN 0.528 nan 8.370 nan 0.000 0.561 38 S N 2.396 117.908 115.700 -0.312 0.000 2.474 38 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 38 S C 0.952 175.479 174.600 -0.123 0.000 0.997 38 S CA 0.751 58.870 58.200 -0.136 0.000 0.949 38 S CB 0.115 63.411 63.200 0.159 0.000 0.766 38 S HN 0.358 nan 8.310 nan 0.000 0.517 39 D N 1.995 122.316 120.400 -0.132 0.000 2.348 39 D HA 0.411 5.051 4.640 -0.001 0.000 0.211 39 D C 0.962 177.192 176.300 -0.117 0.000 0.998 39 D CA 0.535 54.478 54.000 -0.095 0.000 0.873 39 D CB -0.095 40.662 40.800 -0.071 0.000 0.925 39 D HN 0.605 nan 8.370 nan 0.000 0.524 40 A N 0.946 123.662 122.820 -0.174 0.000 2.536 40 A HA -0.026 4.293 4.320 -0.001 0.000 0.234 40 A C 1.365 178.878 177.584 -0.118 0.000 1.076 40 A CA 0.047 51.989 52.037 -0.159 0.000 0.769 40 A CB 0.238 19.109 19.000 -0.215 0.000 1.020 40 A HN 0.197 nan 8.150 nan 0.000 0.508 41 E N 0.939 121.083 120.200 -0.093 0.000 2.049 41 E HA -0.207 4.142 4.350 -0.001 0.000 0.198 41 E C 0.754 177.317 176.600 -0.062 0.000 1.007 41 E CA 1.432 57.791 56.400 -0.067 0.000 0.809 41 E CB -0.098 29.567 29.700 -0.058 0.000 0.749 41 E HN 0.707 nan 8.360 nan 0.000 0.450 42 N N 1.292 119.948 118.700 -0.075 0.000 2.776 42 N HA 0.163 4.902 4.740 -0.001 0.000 0.245 42 N C -2.791 172.667 175.510 -0.087 0.000 1.121 42 N CA -1.765 51.250 53.050 -0.058 0.000 0.852 42 N CB 1.011 39.472 38.487 -0.043 0.000 1.142 42 N HN -0.164 nan 8.380 nan 0.000 0.514 43 P HA 0.158 nan 4.420 nan 0.000 0.270 43 P C -0.876 176.385 177.300 -0.064 0.000 1.242 43 P CA 0.122 63.072 63.100 -0.250 0.000 0.768 43 P CB 0.443 31.976 31.700 -0.279 0.000 0.820 44 R N 1.589 122.030 120.500 -0.098 0.000 2.734 44 R HA 0.451 4.790 4.340 -0.001 0.000 0.271 44 R C -1.273 175.168 176.300 0.235 0.000 1.021 44 R CA -1.021 55.200 56.100 0.201 0.000 0.893 44 R CB 0.597 30.979 30.300 0.138 0.000 1.244 44 R HN 0.133 nan 8.270 nan 0.000 0.464 45 Y N 1.120 121.663 120.300 0.406 0.000 2.511 45 Y HA 0.142 4.692 4.550 -0.001 0.000 0.332 45 Y C -0.002 176.010 175.900 0.187 0.000 1.177 45 Y CA 0.964 59.287 58.100 0.372 0.000 1.422 45 Y CB 1.021 39.727 38.460 0.410 0.000 1.271 45 Y HN 0.495 nan 8.280 nan 0.000 0.550 46 E N 6.052 126.404 120.200 0.253 0.000 2.317 46 E HA 0.303 4.652 4.350 -0.001 0.000 0.270 46 E C -2.674 173.835 176.600 -0.152 0.000 0.885 46 E CA -2.452 53.846 56.400 -0.170 0.000 0.760 46 E CB 1.930 31.524 29.700 -0.178 0.000 1.227 46 E HN 0.311 nan 8.360 nan 0.000 0.434 47 P HA 0.104 nan 4.420 nan 0.000 0.271 47 P C -0.184 177.007 177.300 -0.182 0.000 1.216 47 P CA -0.201 62.790 63.100 -0.181 0.000 0.776 47 P CB 1.010 32.558 31.700 -0.253 0.000 0.881 48 R N 0.884 121.278 120.500 -0.178 0.000 2.487 48 R HA 0.422 4.761 4.340 -0.001 0.000 0.272 48 R C 0.415 176.606 176.300 -0.183 0.000 0.928 48 R CA -0.154 55.844 56.100 -0.170 0.000 1.077 48 R CB 0.615 30.819 30.300 -0.162 0.000 1.265 48 R HN 0.519 nan 8.270 nan 0.000 0.537 49 A N 0.564 123.207 122.820 -0.296 0.000 2.401 49 A HA 0.528 4.847 4.320 -0.001 0.000 0.310 49 A C 0.681 177.986 177.584 -0.465 0.000 1.075 49 A CA -0.641 51.154 52.037 -0.403 0.000 0.746 49 A CB 1.685 20.274 19.000 -0.685 0.000 1.277 49 A HN 0.013 nan 8.150 nan 0.000 0.425 50 R N 1.237 121.581 120.500 -0.260 0.000 2.096 50 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 50 R C 1.625 177.888 176.300 -0.061 0.000 1.127 50 R CA 2.205 58.240 56.100 -0.108 0.000 0.968 50 R CB -0.172 30.133 30.300 0.009 0.000 0.861 50 R HN 0.967 nan 8.270 nan 0.000 0.440 51 W N -0.359 120.980 121.300 0.066 0.000 2.468 51 W HA -0.040 4.620 4.660 -0.001 0.000 0.262 51 W C 0.885 177.474 176.519 0.116 0.000 1.241 51 W CA 0.248 57.639 57.345 0.076 0.000 1.232 51 W CB -0.545 28.950 29.460 0.059 0.000 1.124 51 W HN -0.015 nan 8.180 nan 0.000 0.597 52 M N 2.247 121.697 119.600 -0.250 0.000 2.700 52 M HA -0.122 4.357 4.480 -0.001 0.000 0.249 52 M C 2.048 178.467 176.300 0.198 0.000 1.082 52 M CA 1.245 56.529 55.300 -0.027 0.000 1.077 52 M CB -1.247 31.300 32.600 -0.089 0.000 1.477 52 M HN 0.325 nan 8.290 nan 0.000 0.529 53 E N 0.013 120.291 120.200 0.130 0.000 2.333 53 E HA -0.227 4.122 4.350 -0.001 0.000 0.198 53 E C 1.294 178.006 176.600 0.185 0.000 1.007 53 E CA 0.972 57.463 56.400 0.152 0.000 0.845 53 E CB -0.352 29.401 29.700 0.088 0.000 0.766 53 E HN 0.597 nan 8.360 nan 0.000 0.507 54 Q N 0.464 120.379 119.800 0.190 0.000 2.436 54 Q HA -0.002 4.337 4.340 -0.001 0.000 0.209 54 Q C 0.021 176.105 176.000 0.139 0.000 0.965 54 Q CA 0.442 56.345 55.803 0.166 0.000 0.910 54 Q CB 0.247 29.096 28.738 0.186 0.000 0.980 54 Q HN 0.266 nan 8.270 nan 0.000 0.491 55 E N 0.665 120.935 120.200 0.117 0.000 2.313 55 E HA 0.241 4.590 4.350 -0.001 0.000 0.276 55 E C 0.120 176.827 176.600 0.179 0.000 1.031 55 E CA -0.073 56.327 56.400 -0.001 0.000 0.857 55 E CB 1.131 30.505 29.700 -0.543 0.000 1.040 55 E HN 0.179 nan 8.360 nan 0.000 0.408 56 G N 2.478 111.372 108.800 0.158 0.000 2.621 56 G HA2 0.179 4.139 3.960 -0.001 0.000 0.271 56 G HA3 0.179 4.139 3.960 -0.001 0.000 0.271 56 G C -1.444 173.636 174.900 0.300 0.000 1.236 56 G CA -0.935 44.296 45.100 0.218 0.000 0.958 56 G HN 0.296 nan 8.290 nan 0.000 0.512 57 P HA -0.144 nan 4.420 nan 0.000 0.218 57 P C 1.276 178.731 177.300 0.258 0.000 1.148 57 P CA 1.380 64.678 63.100 0.331 0.000 0.822 57 P CB 0.224 32.049 31.700 0.208 0.000 0.784 58 E N -0.921 119.385 120.200 0.176 0.000 2.110 58 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 58 E C 2.120 178.763 176.600 0.071 0.000 0.988 58 E CA 0.645 57.116 56.400 0.119 0.000 0.804 58 E CB -0.692 29.073 29.700 0.107 0.000 0.745 58 E HN 0.138 nan 8.360 nan 0.000 0.458 59 Y N -0.219 120.021 120.300 -0.100 0.000 2.097 59 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 59 Y C 1.593 177.270 175.900 -0.372 0.000 1.152 59 Y CA 2.339 60.243 58.100 -0.326 0.000 1.136 59 Y CB -0.509 37.631 38.460 -0.533 0.000 0.975 59 Y HN 0.141 nan 8.280 nan 0.000 0.498 60 W N 0.296 121.710 121.300 0.190 0.000 2.402 60 W HA -0.103 4.557 4.660 -0.001 0.000 0.286 60 W C 2.420 178.955 176.519 0.027 0.000 1.221 60 W CA 1.073 58.482 57.345 0.107 0.000 1.257 60 W CB -0.403 29.159 29.460 0.169 0.000 1.120 60 W HN 0.129 nan 8.180 nan 0.000 0.551 61 E N 1.052 121.370 120.200 0.197 0.000 2.028 61 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 61 E C 2.032 178.642 176.600 0.018 0.000 0.988 61 E CA 1.565 58.034 56.400 0.115 0.000 0.799 61 E CB -0.184 29.575 29.700 0.098 0.000 0.755 61 E HN 0.135 nan 8.360 nan 0.000 0.447 62 R N 0.176 120.629 120.500 -0.077 0.000 2.070 62 R HA -0.099 4.240 4.340 -0.001 0.000 0.233 62 R C 2.369 178.541 176.300 -0.213 0.000 1.137 62 R CA 1.504 57.514 56.100 -0.149 0.000 0.945 62 R CB -0.291 29.883 30.300 -0.209 0.000 0.845 62 R HN 0.182 nan 8.270 nan 0.000 0.430 63 E N 0.086 120.064 120.200 -0.371 0.000 2.077 63 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 63 E C 2.071 178.679 176.600 0.013 0.000 0.989 63 E CA 1.515 57.672 56.400 -0.404 0.000 0.800 63 E CB -0.370 28.812 29.700 -0.863 0.000 0.746 63 E HN 0.308 nan 8.360 nan 0.000 0.452 64 T N 1.801 116.441 114.554 0.144 0.000 2.684 64 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 64 T C 1.795 176.517 174.700 0.038 0.000 1.036 64 T CA 1.186 63.416 62.100 0.216 0.000 1.148 64 T CB -0.058 68.966 68.868 0.259 0.000 0.863 64 T HN 0.055 nan 8.240 nan 0.000 0.436 65 Q N 0.789 120.592 119.800 0.005 0.000 2.119 65 Q HA -0.005 4.334 4.340 -0.001 0.000 0.201 65 Q C 2.251 178.203 176.000 -0.080 0.000 0.972 65 Q CA 1.313 57.098 55.803 -0.031 0.000 0.847 65 Q CB -0.345 28.379 28.738 -0.024 0.000 0.903 65 Q HN 0.501 nan 8.270 nan 0.000 0.433 66 K N 0.313 120.654 120.400 -0.099 0.000 2.057 66 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 66 K C 1.974 178.489 176.600 -0.141 0.000 1.049 66 K CA 1.203 57.417 56.287 -0.121 0.000 0.931 66 K CB -0.113 32.296 32.500 -0.152 0.000 0.714 66 K HN 0.124 nan 8.250 nan 0.000 0.440 67 A N 1.273 123.987 122.820 -0.176 0.000 1.902 67 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 67 A C 1.916 179.184 177.584 -0.527 0.000 1.181 67 A CA 1.840 53.625 52.037 -0.419 0.000 0.623 67 A CB -0.414 18.015 19.000 -0.951 0.000 0.818 67 A HN 0.328 nan 8.150 nan 0.000 0.443 68 K N -0.847 119.311 120.400 -0.404 0.000 2.097 68 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 68 K C 2.083 178.579 176.600 -0.173 0.000 1.049 68 K CA 1.005 57.164 56.287 -0.214 0.000 0.933 68 K CB -0.374 32.091 32.500 -0.059 0.000 0.717 68 K HN 0.479 nan 8.250 nan 0.000 0.442 69 G N 1.273 109.981 108.800 -0.155 0.000 2.402 69 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 69 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 69 G C 1.313 176.117 174.900 -0.160 0.000 1.162 69 G CA 0.572 45.593 45.100 -0.130 0.000 0.777 69 G HN 0.180 nan 8.290 nan 0.000 0.539 70 N N 0.589 119.189 118.700 -0.167 0.000 2.120 70 N HA -0.093 4.646 4.740 -0.001 0.000 0.188 70 N C 2.029 177.357 175.510 -0.304 0.000 1.024 70 N CA 1.246 54.230 53.050 -0.111 0.000 0.852 70 N CB -0.388 38.149 38.487 0.083 0.000 1.003 70 N HN 0.618 nan 8.380 nan 0.000 0.424 71 E N 0.565 120.362 120.200 -0.671 0.000 2.085 71 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 71 E C 1.423 177.825 176.600 -0.330 0.000 0.994 71 E CA 1.062 56.920 56.400 -0.902 0.000 0.801 71 E CB 0.158 29.577 29.700 -0.468 0.000 0.743 71 E HN 0.220 nan 8.360 nan 0.000 0.453 72 Q N 0.261 119.938 119.800 -0.204 0.000 2.119 72 Q HA -0.077 4.262 4.340 -0.001 0.000 0.201 72 Q C 2.389 178.317 176.000 -0.120 0.000 0.972 72 Q CA 1.343 57.075 55.803 -0.117 0.000 0.847 72 Q CB -0.284 28.400 28.738 -0.090 0.000 0.903 72 Q HN 0.207 nan 8.270 nan 0.000 0.433 73 S N 0.572 116.169 115.700 -0.171 0.000 2.368 73 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 73 S C 1.689 176.116 174.600 -0.289 0.000 1.030 73 S CA 1.008 59.063 58.200 -0.242 0.000 0.999 73 S CB -0.322 62.672 63.200 -0.343 0.000 0.844 73 S HN 0.284 nan 8.310 nan 0.000 0.459 74 F N 1.533 121.420 119.950 -0.105 0.000 2.234 74 F HA 0.059 4.586 4.527 -0.001 0.000 0.299 74 F C 2.458 178.246 175.800 -0.019 0.000 1.087 74 F CA 0.763 58.748 58.000 -0.026 0.000 1.340 74 F CB -0.334 38.681 39.000 0.026 0.000 1.031 74 F HN 0.057 nan 8.300 nan 0.000 0.500 75 R N 0.381 120.931 120.500 0.083 0.000 2.083 75 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 75 R C 2.123 178.429 176.300 0.010 0.000 1.137 75 R CA 1.725 57.856 56.100 0.052 0.000 0.951 75 R CB -0.582 29.727 30.300 0.015 0.000 0.851 75 R HN 0.151 nan 8.270 nan 0.000 0.434 76 V N 1.592 121.483 119.914 -0.038 0.000 2.343 76 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 76 V C 1.725 177.760 176.094 -0.098 0.000 1.051 76 V CA 2.118 64.376 62.300 -0.069 0.000 1.036 76 V CB -0.518 31.253 31.823 -0.087 0.000 0.654 76 V HN 0.393 nan 8.190 nan 0.000 0.451 77 D N 0.105 120.444 120.400 -0.102 0.000 2.123 77 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 77 D C 2.146 178.372 176.300 -0.124 0.000 0.992 77 D CA 1.247 55.166 54.000 -0.136 0.000 0.833 77 D CB -0.338 40.419 40.800 -0.071 0.000 0.954 77 D HN 0.340 nan 8.370 nan 0.000 0.455 78 L N 0.400 121.625 121.223 0.003 0.000 2.042 78 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 78 L C 2.657 179.508 176.870 -0.032 0.000 1.076 78 L CA 1.058 55.925 54.840 0.045 0.000 0.749 78 L CB -0.310 41.828 42.059 0.131 0.000 0.893 78 L HN -0.016 nan 8.230 nan 0.000 0.432 79 R N -0.198 120.270 120.500 -0.053 0.000 2.075 79 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 79 R C 2.140 178.341 176.300 -0.164 0.000 1.126 79 R CA 1.971 58.027 56.100 -0.074 0.000 0.963 79 R CB -0.562 29.706 30.300 -0.053 0.000 0.858 79 R HN 0.296 nan 8.270 nan 0.000 0.435 80 T N 1.853 116.251 114.554 -0.260 0.000 2.684 80 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 80 T C 1.790 176.055 174.700 -0.725 0.000 1.036 80 T CA 1.264 63.078 62.100 -0.476 0.000 1.148 80 T CB -0.162 68.379 68.868 -0.545 0.000 0.863 80 T HN 0.077 nan 8.240 nan 0.000 0.436 81 L N 0.578 121.426 121.223 -0.625 0.000 2.141 81 L HA 0.088 4.427 4.340 -0.001 0.000 0.209 81 L C 2.293 179.061 176.870 -0.171 0.000 1.094 81 L CA 1.124 55.639 54.840 -0.542 0.000 0.763 81 L CB -0.813 40.799 42.059 -0.745 0.000 0.908 81 L HN 0.264 nan 8.230 nan 0.000 0.437 82 L N -1.123 120.016 121.223 -0.140 0.000 2.043 82 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 82 L C 2.489 179.360 176.870 0.002 0.000 1.075 82 L CA 1.517 56.331 54.840 -0.044 0.000 0.752 82 L CB -1.228 40.809 42.059 -0.035 0.000 0.891 82 L HN 0.430 nan 8.230 nan 0.000 0.432 83 G N -1.267 107.502 108.800 -0.052 0.000 2.404 83 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.215 83 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.215 83 G C 1.331 176.287 174.900 0.093 0.000 1.174 83 G CA 0.355 45.459 45.100 0.007 0.000 0.780 83 G HN 0.189 nan 8.290 nan 0.000 0.537 84 Y N -0.042 120.181 120.300 -0.129 0.000 2.165 84 Y HA -0.084 4.465 4.550 -0.001 0.000 0.286 84 Y C 2.246 177.968 175.900 -0.296 0.000 1.155 84 Y CA 0.355 58.297 58.100 -0.264 0.000 1.164 84 Y CB -0.876 37.331 38.460 -0.422 0.000 0.978 84 Y HN 0.321 nan 8.280 nan 0.000 0.513 85 Y N -0.436 119.933 120.300 0.116 0.000 2.457 85 Y HA 0.126 4.675 4.550 -0.001 0.000 0.263 85 Y C 0.396 176.332 175.900 0.060 0.000 1.164 85 Y CA -0.285 57.868 58.100 0.088 0.000 1.274 85 Y CB -0.718 37.812 38.460 0.117 0.000 1.097 85 Y HN 0.170 nan 8.280 nan 0.000 0.523 86 N N 0.853 119.646 118.700 0.154 0.000 2.738 86 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 86 N C -0.726 174.848 175.510 0.106 0.000 1.047 86 N CA 0.243 53.355 53.050 0.103 0.000 0.707 86 N CB -1.051 37.485 38.487 0.082 0.000 0.937 86 N HN 0.477 nan 8.380 nan 0.000 0.545 87 Q N 0.180 120.042 119.800 0.104 0.000 2.226 87 Q HA 0.529 4.868 4.340 -0.001 0.000 0.256 87 Q C 0.282 176.332 176.000 0.085 0.000 0.962 87 Q CA -0.806 55.054 55.803 0.095 0.000 0.887 87 Q CB 1.456 30.225 28.738 0.052 0.000 1.282 87 Q HN 0.374 nan 8.270 nan 0.000 0.449 88 S N 0.718 116.481 115.700 0.105 0.000 2.614 88 S HA 0.151 4.620 4.470 -0.001 0.000 0.265 88 S C 0.591 175.257 174.600 0.109 0.000 1.303 88 S CA -0.610 57.644 58.200 0.090 0.000 1.000 88 S CB 0.728 63.974 63.200 0.078 0.000 0.935 88 S HN 0.487 nan 8.310 nan 0.000 0.551 89 K N 1.302 121.749 120.400 0.079 0.000 2.486 89 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 89 K C 1.708 178.357 176.600 0.081 0.000 1.033 89 K CA 0.963 57.298 56.287 0.080 0.000 1.004 89 K CB -1.103 31.427 32.500 0.052 0.000 0.798 89 K HN 0.795 nan 8.250 nan 0.000 0.495 90 G N 0.908 109.752 108.800 0.073 0.000 2.777 90 G HA2 0.045 4.004 3.960 -0.001 0.000 0.211 90 G HA3 0.045 4.004 3.960 -0.001 0.000 0.211 90 G C 0.601 175.519 174.900 0.030 0.000 1.149 90 G CA 0.255 45.382 45.100 0.046 0.000 0.785 90 G HN 0.332 nan 8.290 nan 0.000 0.536 91 G N -0.209 108.620 108.800 0.048 0.000 2.389 91 G HA2 0.427 4.386 3.960 -0.001 0.000 0.328 91 G HA3 0.427 4.386 3.960 -0.001 0.000 0.328 91 G C -0.394 174.404 174.900 -0.172 0.000 1.133 91 G CA -0.162 44.895 45.100 -0.071 0.000 0.891 91 G HN 0.149 nan 8.290 nan 0.000 0.485 92 S N 0.431 115.971 115.700 -0.266 0.000 2.548 92 S HA 0.416 4.885 4.470 -0.001 0.000 0.277 92 S C -0.281 173.982 174.600 -0.561 0.000 1.315 92 S CA -0.563 57.489 58.200 -0.247 0.000 1.050 92 S CB 0.069 63.180 63.200 -0.148 0.000 0.918 92 S HN 0.567 nan 8.310 nan 0.000 0.497 93 H N 1.836 120.889 119.070 -0.028 0.000 2.865 93 H HA 0.458 5.014 4.556 -0.001 0.000 0.372 93 H C -0.757 174.544 175.328 -0.045 0.000 1.173 93 H CA -0.662 55.328 56.048 -0.097 0.000 1.147 93 H CB 1.895 31.623 29.762 -0.056 0.000 1.805 93 H HN 0.507 nan 8.280 nan 0.000 0.553 94 T N 2.446 117.000 114.554 0.001 0.000 2.841 94 T HA 0.443 4.792 4.350 -0.001 0.000 0.285 94 T C 0.354 175.133 174.700 0.131 0.000 0.991 94 T CA -0.568 61.557 62.100 0.041 0.000 0.966 94 T CB 0.988 69.842 68.868 -0.023 0.000 0.962 94 T HN 0.283 nan 8.240 nan 0.000 0.438 95 I N 3.026 123.716 120.570 0.200 0.000 2.412 95 I HA 0.409 4.578 4.170 -0.001 0.000 0.296 95 I C 0.055 176.228 176.117 0.093 0.000 0.987 95 I CA -0.700 60.743 61.300 0.239 0.000 1.180 95 I CB 1.668 39.876 38.000 0.347 0.000 1.340 95 I HN 0.429 nan 8.210 nan 0.000 0.455 96 Q N 4.697 124.559 119.800 0.102 0.000 2.365 96 Q HA 0.729 5.069 4.340 -0.001 0.000 0.269 96 Q C -1.474 174.513 176.000 -0.022 0.000 1.061 96 Q CA -0.780 55.040 55.803 0.028 0.000 0.816 96 Q CB 3.409 32.194 28.738 0.079 0.000 1.325 96 Q HN 0.389 nan 8.270 nan 0.000 0.446 97 V N 2.876 122.723 119.914 -0.112 0.000 2.760 97 V HA 0.548 4.667 4.120 -0.001 0.000 0.309 97 V C -0.775 175.278 176.094 -0.069 0.000 1.077 97 V CA -0.670 61.513 62.300 -0.195 0.000 0.910 97 V CB 1.995 33.573 31.823 -0.409 0.000 1.008 97 V HN 0.667 nan 8.190 nan 0.000 0.424 98 I N 2.947 123.500 120.570 -0.028 0.000 2.406 98 I HA 0.628 4.797 4.170 -0.001 0.000 0.290 98 I C -0.188 176.001 176.117 0.119 0.000 0.999 98 I CA -0.134 61.120 61.300 -0.078 0.000 1.124 98 I CB 1.958 39.866 38.000 -0.154 0.000 1.289 98 I HN 0.643 nan 8.210 nan 0.000 0.441 99 S N 4.040 119.840 115.700 0.167 0.000 2.571 99 S HA 0.940 5.410 4.470 -0.001 0.000 0.284 99 S C -0.483 174.295 174.600 0.296 0.000 1.128 99 S CA -0.115 58.238 58.200 0.254 0.000 0.970 99 S CB 1.666 64.979 63.200 0.188 0.000 1.039 99 S HN 1.020 nan 8.310 nan 0.000 0.485 100 G N 1.597 110.429 108.800 0.053 0.000 2.336 100 G HA2 0.469 4.429 3.960 -0.001 0.000 0.286 100 G HA3 0.469 4.429 3.960 -0.001 0.000 0.286 100 G C -0.902 173.592 174.900 -0.676 0.000 1.269 100 G CA 0.110 45.160 45.100 -0.084 0.000 0.873 100 G HN 1.837 nan 8.290 nan 0.000 0.494 101 c N -1.786 116.580 118.600 -0.390 0.000 3.288 101 c HA 0.929 5.498 4.570 -0.001 0.000 0.318 101 c C -0.911 173.174 174.090 -0.008 0.000 1.356 101 c CA -0.998 55.153 56.329 -0.298 0.000 1.359 101 c CB 1.337 43.754 42.510 -0.155 0.000 1.688 101 c HN 0.999 nan 8.230 nan 0.000 0.467 102 E N 0.569 120.801 120.200 0.053 0.000 2.248 102 E HA 0.665 5.014 4.350 -0.001 0.000 0.267 102 E C -0.798 175.842 176.600 0.067 0.000 0.877 102 E CA -0.641 55.830 56.400 0.118 0.000 0.759 102 E CB 2.505 32.302 29.700 0.161 0.000 1.182 102 E HN 0.894 nan 8.360 nan 0.000 0.418 103 V N -0.603 119.356 119.914 0.074 0.000 2.960 103 V HA 0.854 4.973 4.120 -0.001 0.000 0.315 103 V C 0.455 176.579 176.094 0.050 0.000 1.087 103 V CA -0.701 61.630 62.300 0.052 0.000 0.982 103 V CB 1.514 33.366 31.823 0.048 0.000 1.039 103 V HN 0.696 nan 8.190 nan 0.000 0.437 104 G N 1.201 110.018 108.800 0.029 0.000 2.621 104 G HA2 0.365 4.324 3.960 -0.001 0.000 0.271 104 G HA3 0.365 4.324 3.960 -0.001 0.000 0.271 104 G C 1.072 175.998 174.900 0.042 0.000 1.236 104 G CA 0.121 45.230 45.100 0.015 0.000 0.958 104 G HN 1.614 nan 8.290 nan 0.000 0.512 105 S N -0.604 115.112 115.700 0.027 0.000 2.440 105 S HA -0.175 4.295 4.470 -0.001 0.000 0.238 105 S C 1.493 176.119 174.600 0.043 0.000 1.010 105 S CA 1.727 59.962 58.200 0.057 0.000 0.972 105 S CB -0.212 63.005 63.200 0.027 0.000 0.774 105 S HN 0.687 nan 8.310 nan 0.000 0.501 106 D N 0.478 120.890 120.400 0.020 0.000 2.349 106 D HA 0.229 4.868 4.640 -0.001 0.000 0.224 106 D C 1.425 177.724 176.300 -0.001 0.000 1.029 106 D CA 0.611 54.614 54.000 0.006 0.000 0.879 106 D CB -0.737 40.061 40.800 -0.002 0.000 0.906 106 D HN 0.595 nan 8.370 nan 0.000 0.528 107 G N 0.198 109.004 108.800 0.011 0.000 2.176 107 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.253 107 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.253 107 G C 0.268 175.162 174.900 -0.011 0.000 0.979 107 G CA -0.070 45.028 45.100 -0.003 0.000 0.641 107 G HN 0.456 nan 8.290 nan 0.000 0.530 108 R N -0.386 120.110 120.500 -0.006 0.000 2.457 108 R HA 0.546 4.885 4.340 -0.001 0.000 0.284 108 R C 0.382 176.678 176.300 -0.006 0.000 1.024 108 R CA -0.924 55.169 56.100 -0.012 0.000 1.025 108 R CB 1.208 31.501 30.300 -0.012 0.000 1.063 108 R HN 0.225 nan 8.270 nan 0.000 0.493 109 L N 3.081 124.296 121.223 -0.014 0.000 2.559 109 L HA -0.104 4.235 4.340 -0.001 0.000 0.274 109 L C 0.317 177.188 176.870 0.002 0.000 1.205 109 L CA 0.590 55.424 54.840 -0.010 0.000 0.907 109 L CB 0.405 42.450 42.059 -0.024 0.000 1.153 109 L HN 0.597 nan 8.230 nan 0.000 0.490 110 L N 4.466 125.698 121.223 0.016 0.000 2.362 110 L HA 0.386 4.726 4.340 -0.001 0.000 0.204 110 L C 0.739 177.633 176.870 0.039 0.000 1.060 110 L CA 0.800 55.656 54.840 0.025 0.000 0.827 110 L CB -0.450 41.629 42.059 0.033 0.000 1.027 110 L HN 0.731 nan 8.230 nan 0.000 0.474 111 R N -1.630 118.902 120.500 0.054 0.000 2.594 111 R HA 0.543 4.882 4.340 -0.001 0.000 0.265 111 R C -1.034 175.289 176.300 0.038 0.000 1.070 111 R CA -0.245 55.909 56.100 0.090 0.000 0.909 111 R CB 1.659 32.066 30.300 0.177 0.000 1.243 111 R HN 0.118 nan 8.270 nan 0.000 0.455 112 G N 2.002 110.809 108.800 0.012 0.000 2.481 112 G HA2 0.684 4.643 3.960 -0.001 0.000 0.315 112 G HA3 0.684 4.643 3.960 -0.001 0.000 0.315 112 G C -1.786 173.091 174.900 -0.038 0.000 1.231 112 G CA -0.495 44.515 45.100 -0.151 0.000 0.968 112 G HN 0.491 nan 8.290 nan 0.000 0.482 113 Y N -1.577 118.792 120.300 0.115 0.000 2.581 113 Y HA 0.782 5.331 4.550 -0.001 0.000 0.337 113 Y C -0.718 175.286 175.900 0.174 0.000 1.108 113 Y CA -1.612 56.563 58.100 0.126 0.000 1.033 113 Y CB 2.070 40.592 38.460 0.102 0.000 1.318 113 Y HN 0.612 nan 8.280 nan 0.000 0.459 114 Q N 1.664 121.706 119.800 0.403 0.000 2.444 114 Q HA 0.437 4.776 4.340 -0.001 0.000 0.239 114 Q C -2.165 174.128 176.000 0.490 0.000 0.853 114 Q CA -0.297 55.751 55.803 0.409 0.000 0.856 114 Q CB 1.645 30.633 28.738 0.417 0.000 1.413 114 Q HN 0.812 nan 8.270 nan 0.000 0.437 115 Q N 2.323 122.368 119.800 0.408 0.000 2.337 115 Q HA 0.530 4.870 4.340 -0.001 0.000 0.270 115 Q C -1.546 174.687 176.000 0.389 0.000 1.043 115 Q CA -0.674 55.377 55.803 0.414 0.000 0.794 115 Q CB 2.192 31.092 28.738 0.269 0.000 1.281 115 Q HN 0.527 nan 8.270 nan 0.000 0.446 116 Y N 0.318 120.821 120.300 0.339 0.000 2.429 116 Y HA 0.768 5.317 4.550 -0.001 0.000 0.342 116 Y C -0.259 175.837 175.900 0.326 0.000 1.004 116 Y CA -0.759 57.546 58.100 0.342 0.000 1.075 116 Y CB 2.153 40.864 38.460 0.418 0.000 1.214 116 Y HN 0.679 nan 8.280 nan 0.000 0.455 117 A N 2.287 125.351 122.820 0.407 0.000 2.413 117 A HA 0.716 5.035 4.320 -0.001 0.000 0.307 117 A C -2.386 175.407 177.584 0.350 0.000 1.087 117 A CA -0.685 51.564 52.037 0.354 0.000 0.750 117 A CB 1.209 20.348 19.000 0.231 0.000 1.296 117 A HN 0.624 nan 8.150 nan 0.000 0.423 118 Y N 1.009 121.406 120.300 0.163 0.000 2.350 118 Y HA 0.421 4.970 4.550 -0.001 0.000 0.338 118 Y C -0.260 175.666 175.900 0.043 0.000 0.961 118 Y CA -0.968 57.166 58.100 0.058 0.000 1.100 118 Y CB 1.213 39.668 38.460 -0.007 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.406 124.586 120.400 -0.367 0.000 2.701 119 D HA -0.192 4.447 4.640 -0.001 0.000 0.235 119 D C 1.158 177.392 176.300 -0.111 0.000 1.155 119 D CA 1.977 55.790 54.000 -0.312 0.000 0.649 119 D CB -1.138 39.385 40.800 -0.462 0.000 1.050 119 D HN 1.244 nan 8.370 nan 0.000 0.425 120 G N -1.949 106.838 108.800 -0.021 0.000 2.143 120 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.249 120 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.249 120 G C 0.415 175.351 174.900 0.059 0.000 0.981 120 G CA 0.344 45.457 45.100 0.023 0.000 0.665 120 G HN 0.616 nan 8.290 nan 0.000 0.528 121 C N 0.690 120.046 119.300 0.094 0.000 2.507 121 C HA 0.595 5.054 4.460 -0.001 0.000 0.319 121 C C 0.229 175.344 174.990 0.208 0.000 1.208 121 C CA -1.224 57.872 59.018 0.129 0.000 1.619 121 C CB 1.429 29.240 27.740 0.117 0.000 2.230 121 C HN 0.471 nan 8.230 nan 0.000 0.492 122 D N 0.672 121.187 120.400 0.192 0.000 2.629 122 D HA -0.015 4.625 4.640 -0.001 0.000 0.228 122 D C -0.069 176.413 176.300 0.304 0.000 1.127 122 D CA 0.825 54.962 54.000 0.230 0.000 0.855 122 D CB 0.386 41.285 40.800 0.165 0.000 1.180 122 D HN 0.708 nan 8.370 nan 0.000 0.484 123 Y N 2.431 122.858 120.300 0.212 0.000 3.059 123 Y HA 0.414 4.963 4.550 -0.001 0.000 0.212 123 Y C 0.121 176.089 175.900 0.114 0.000 0.947 123 Y CA -0.071 58.142 58.100 0.189 0.000 1.571 123 Y CB 0.573 39.179 38.460 0.244 0.000 1.432 123 Y HN 0.429 nan 8.280 nan 0.000 0.450 124 I N 0.658 121.387 120.570 0.265 0.000 2.894 124 I HA 0.689 4.858 4.170 -0.001 0.000 0.302 124 I C -1.829 174.534 176.117 0.410 0.000 1.188 124 I CA -1.064 60.328 61.300 0.153 0.000 1.014 124 I CB 2.174 40.101 38.000 -0.122 0.000 1.242 124 I HN 0.227 nan 8.210 nan 0.000 0.430 125 A N 5.734 128.823 122.820 0.449 0.000 2.520 125 A HA 0.617 4.937 4.320 -0.001 0.000 0.298 125 A C -1.673 176.258 177.584 0.578 0.000 1.051 125 A CA -0.531 51.813 52.037 0.512 0.000 0.690 125 A CB 1.572 20.772 19.000 0.334 0.000 1.281 125 A HN 0.634 nan 8.150 nan 0.000 0.402 126 L N 2.154 123.683 121.223 0.510 0.000 2.455 126 L HA 0.197 4.536 4.340 -0.001 0.000 0.272 126 L C 0.242 177.148 176.870 0.060 0.000 1.174 126 L CA 0.238 55.121 54.840 0.072 0.000 0.869 126 L CB -0.071 41.956 42.059 -0.053 0.000 1.130 126 L HN 0.724 nan 8.230 nan 0.000 0.474 127 N N 3.052 121.728 118.700 -0.040 0.000 2.381 127 N HA 0.047 4.786 4.740 -0.001 0.000 0.254 127 N C 0.769 176.274 175.510 -0.008 0.000 1.264 127 N CA -0.406 52.646 53.050 0.003 0.000 0.942 127 N CB 0.521 39.000 38.487 -0.014 0.000 1.190 127 N HN 0.552 nan 8.380 nan 0.000 0.495 128 E N 0.426 120.638 120.200 0.019 0.000 2.268 128 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 128 E C 0.779 177.377 176.600 -0.003 0.000 0.995 128 E CA 0.710 57.126 56.400 0.026 0.000 0.836 128 E CB -0.191 29.531 29.700 0.038 0.000 0.763 128 E HN 0.596 nan 8.360 nan 0.000 0.491 129 D N 0.800 121.186 120.400 -0.023 0.000 2.309 129 D HA -0.200 4.440 4.640 -0.001 0.000 0.212 129 D C 1.125 177.388 176.300 -0.063 0.000 0.968 129 D CA 0.313 54.290 54.000 -0.038 0.000 0.882 129 D CB -0.445 40.331 40.800 -0.040 0.000 0.918 129 D HN 0.181 nan 8.370 nan 0.000 0.503 130 L N -1.890 119.278 121.223 -0.092 0.000 4.040 130 L HA -0.296 4.043 4.340 -0.001 0.000 0.410 130 L C 0.937 177.701 176.870 -0.176 0.000 1.187 130 L CA 0.931 55.695 54.840 -0.127 0.000 0.956 130 L CB -1.862 40.155 42.059 -0.070 0.000 2.022 130 L HN 0.192 nan 8.230 nan 0.000 0.897 131 K N -1.176 119.099 120.400 -0.210 0.000 2.548 131 K HA 0.179 4.498 4.320 -0.001 0.000 0.209 131 K C 0.792 177.224 176.600 -0.279 0.000 1.420 131 K CA 0.927 57.099 56.287 -0.192 0.000 0.985 131 K CB 1.165 33.608 32.500 -0.095 0.000 1.249 131 K HN 0.470 nan 8.250 nan 0.000 0.557 132 T N -1.993 112.362 114.554 -0.331 0.000 2.901 132 T HA 0.569 4.918 4.350 -0.001 0.000 0.293 132 T C -1.409 173.044 174.700 -0.411 0.000 1.084 132 T CA -0.868 61.051 62.100 -0.302 0.000 1.008 132 T CB 1.258 70.089 68.868 -0.062 0.000 1.170 132 T HN 0.107 nan 8.240 nan 0.000 0.509 133 W N 0.256 121.620 121.300 0.107 0.000 2.627 133 W HA 0.601 5.260 4.660 -0.001 0.000 0.339 133 W C -0.345 176.215 176.519 0.068 0.000 1.058 133 W CA -0.760 56.655 57.345 0.116 0.000 1.223 133 W CB 1.979 31.521 29.460 0.136 0.000 1.389 133 W HN 0.641 nan 8.180 nan 0.000 0.541 134 T N 2.154 116.898 114.554 0.318 0.000 2.779 134 T HA 0.659 5.008 4.350 -0.001 0.000 0.280 134 T C -0.411 174.358 174.700 0.116 0.000 0.987 134 T CA -0.539 61.666 62.100 0.175 0.000 0.966 134 T CB 1.116 70.061 68.868 0.130 0.000 0.933 134 T HN 0.499 nan 8.240 nan 0.000 0.442 135 A N 1.860 124.684 122.820 0.007 0.000 2.304 135 A HA 0.752 5.072 4.320 -0.001 0.000 0.323 135 A C 1.151 178.672 177.584 -0.105 0.000 1.195 135 A CA -0.704 51.252 52.037 -0.136 0.000 0.826 135 A CB 0.660 19.511 19.000 -0.249 0.000 1.184 135 A HN 0.973 nan 8.150 nan 0.000 0.496 136 A N 2.017 124.770 122.820 -0.112 0.000 2.178 136 A HA 0.397 4.717 4.320 -0.001 0.000 0.211 136 A C 0.547 178.108 177.584 -0.039 0.000 1.157 136 A CA 1.400 53.419 52.037 -0.030 0.000 0.780 136 A CB -0.286 18.737 19.000 0.039 0.000 0.828 136 A HN 0.951 nan 8.150 nan 0.000 0.476 137 D N -4.170 116.161 120.400 -0.115 0.000 2.768 137 D HA 0.284 4.923 4.640 -0.001 0.000 0.327 137 D C 0.316 176.499 176.300 -0.196 0.000 1.302 137 D CA -0.636 53.313 54.000 -0.085 0.000 0.897 137 D CB -0.073 40.753 40.800 0.043 0.000 1.420 137 D HN -0.117 nan 8.370 nan 0.000 0.494 138 M N -0.055 119.439 119.600 -0.178 0.000 2.419 138 M HA 0.140 4.620 4.480 -0.001 0.000 0.264 138 M C 1.828 177.895 176.300 -0.388 0.000 1.082 138 M CA 1.160 56.309 55.300 -0.251 0.000 1.119 138 M CB -0.139 32.351 32.600 -0.183 0.000 1.398 138 M HN 0.615 nan 8.290 nan 0.000 0.453 139 A N 0.578 123.137 122.820 -0.434 0.000 1.877 139 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 139 A C 2.304 179.543 177.584 -0.575 0.000 1.186 139 A CA 1.900 53.589 52.037 -0.579 0.000 0.620 139 A CB -0.926 17.620 19.000 -0.756 0.000 0.822 139 A HN 0.473 nan 8.150 nan 0.000 0.443 140 A N -0.979 121.409 122.820 -0.719 0.000 2.070 140 A HA -0.008 4.311 4.320 -0.001 0.000 0.220 140 A C 2.012 179.164 177.584 -0.719 0.000 1.159 140 A CA 1.594 52.991 52.037 -1.067 0.000 0.656 140 A CB -0.494 17.719 19.000 -1.312 0.000 0.800 140 A HN 0.517 nan 8.150 nan 0.000 0.453 141 L N -0.210 120.650 121.223 -0.604 0.000 2.201 141 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 141 L C 2.121 178.490 176.870 -0.835 0.000 1.105 141 L CA 1.402 55.845 54.840 -0.661 0.000 0.775 141 L CB -0.427 41.320 42.059 -0.520 0.000 0.913 141 L HN 0.455 nan 8.230 nan 0.000 0.440 142 I N -1.612 118.539 120.570 -0.699 0.000 2.202 142 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 142 I C 2.178 177.978 176.117 -0.530 0.000 1.091 142 I CA 1.497 62.425 61.300 -0.620 0.000 1.368 142 I CB -0.673 36.805 38.000 -0.870 0.000 1.058 142 I HN 0.170 nan 8.210 nan 0.000 0.410 143 T N 0.611 114.813 114.554 -0.587 0.000 2.708 143 T HA -0.248 4.101 4.350 -0.001 0.000 0.266 143 T C 1.925 176.068 174.700 -0.928 0.000 1.037 143 T CA 1.578 63.220 62.100 -0.763 0.000 1.146 143 T CB -0.219 68.147 68.868 -0.836 0.000 0.865 143 T HN 0.288 nan 8.240 nan 0.000 0.435 144 K N 0.019 119.967 120.400 -0.754 0.000 2.032 144 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 144 K C 2.229 178.741 176.600 -0.146 0.000 1.048 144 K CA 1.624 57.606 56.287 -0.508 0.000 0.927 144 K CB -0.148 32.157 32.500 -0.326 0.000 0.712 144 K HN 0.382 nan 8.250 nan 0.000 0.441 145 H N 0.683 119.624 119.070 -0.214 0.000 2.353 145 H HA -0.054 4.501 4.556 -0.001 0.000 0.300 145 H C 1.943 177.227 175.328 -0.073 0.000 1.090 145 H CA 1.408 57.391 56.048 -0.109 0.000 1.327 145 H CB -0.152 29.536 29.762 -0.122 0.000 1.383 145 H HN 0.256 nan 8.280 nan 0.000 0.508 146 K N -0.389 120.000 120.400 -0.019 0.000 2.063 146 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 146 K C 2.078 178.790 176.600 0.187 0.000 1.048 146 K CA 1.267 57.575 56.287 0.036 0.000 0.928 146 K CB -0.095 32.391 32.500 -0.024 0.000 0.713 146 K HN 0.253 nan 8.250 nan 0.000 0.442 147 W N 1.769 122.991 121.300 -0.129 0.000 2.436 147 W HA -0.043 4.616 4.660 -0.001 0.000 0.284 147 W C 1.762 178.323 176.519 0.071 0.000 1.225 147 W CA 0.507 57.779 57.345 -0.121 0.000 1.271 147 W CB -0.606 28.566 29.460 -0.480 0.000 1.114 147 W HN 0.204 nan 8.180 nan 0.000 0.559 148 E N -0.384 120.006 120.200 0.316 0.000 2.051 148 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 148 E C 2.140 178.846 176.600 0.176 0.000 0.991 148 E CA 1.151 57.719 56.400 0.281 0.000 0.799 148 E CB -0.216 29.626 29.700 0.237 0.000 0.748 148 E HN 0.099 nan 8.360 nan 0.000 0.449 149 Q N -0.326 119.554 119.800 0.133 0.000 2.167 149 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 149 Q C 1.819 177.870 176.000 0.086 0.000 0.970 149 Q CA 1.160 57.014 55.803 0.085 0.000 0.855 149 Q CB 0.015 28.788 28.738 0.058 0.000 0.911 149 Q HN 0.219 nan 8.270 nan 0.000 0.438 150 A N -0.502 122.385 122.820 0.112 0.000 2.251 150 A HA 0.349 4.668 4.320 -0.001 0.000 0.209 150 A C 1.336 178.966 177.584 0.077 0.000 1.187 150 A CA 0.790 52.877 52.037 0.084 0.000 0.823 150 A CB -0.118 18.935 19.000 0.087 0.000 0.846 150 A HN 0.364 nan 8.150 nan 0.000 0.486 151 G N 0.141 109.008 108.800 0.111 0.000 2.198 151 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 151 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 151 G C 0.599 175.562 174.900 0.104 0.000 1.042 151 G CA 0.964 46.126 45.100 0.103 0.000 0.791 151 G HN 0.589 nan 8.290 nan 0.000 0.502 152 E N 0.368 120.651 120.200 0.138 0.000 2.110 152 E HA 0.126 4.476 4.350 -0.001 0.000 0.193 152 E C 2.678 179.390 176.600 0.185 0.000 0.988 152 E CA 2.341 58.775 56.400 0.056 0.000 0.804 152 E CB -0.609 28.974 29.700 -0.195 0.000 0.745 152 E HN 1.018 nan 8.360 nan 0.000 0.458 153 A N 1.390 124.419 122.820 0.347 0.000 1.902 153 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 153 A C 1.993 179.589 177.584 0.020 0.000 1.181 153 A CA 1.842 53.942 52.037 0.104 0.000 0.623 153 A CB -0.713 18.202 19.000 -0.141 0.000 0.818 153 A HN 0.470 nan 8.150 nan 0.000 0.443 154 E N 0.232 120.459 120.200 0.044 0.000 2.072 154 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 154 E C 2.112 178.729 176.600 0.029 0.000 0.985 154 E CA 1.278 57.692 56.400 0.024 0.000 0.801 154 E CB -0.579 29.137 29.700 0.027 0.000 0.750 154 E HN 0.689 nan 8.360 nan 0.000 0.452 155 R N 0.535 121.054 120.500 0.033 0.000 2.091 155 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 155 R C 2.537 178.867 176.300 0.050 0.000 1.136 155 R CA 1.237 57.353 56.100 0.027 0.000 0.959 155 R CB -0.259 30.038 30.300 -0.005 0.000 0.856 155 R HN 0.210 nan 8.270 nan 0.000 0.437 156 L N 1.186 122.439 121.223 0.049 0.000 2.056 156 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 156 L C 2.410 179.350 176.870 0.116 0.000 1.078 156 L CA 1.795 56.687 54.840 0.087 0.000 0.749 156 L CB -0.636 41.478 42.059 0.091 0.000 0.901 156 L HN 0.126 nan 8.230 nan 0.000 0.433 157 R N -0.491 120.037 120.500 0.046 0.000 2.096 157 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 157 R C 2.108 178.431 176.300 0.037 0.000 1.127 157 R CA 1.390 57.503 56.100 0.022 0.000 0.968 157 R CB -0.354 29.937 30.300 -0.016 0.000 0.861 157 R HN 0.491 nan 8.270 nan 0.000 0.440 158 A N 0.106 122.958 122.820 0.053 0.000 1.933 158 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 158 A C 1.976 179.606 177.584 0.077 0.000 1.175 158 A CA 1.301 53.368 52.037 0.050 0.000 0.628 158 A CB -0.828 18.202 19.000 0.050 0.000 0.814 158 A HN 0.640 nan 8.150 nan 0.000 0.444 159 Y N 0.628 120.933 120.300 0.008 0.000 2.114 159 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 159 Y C 1.938 177.854 175.900 0.027 0.000 1.143 159 Y CA 2.019 60.132 58.100 0.022 0.000 1.135 159 Y CB -0.429 38.039 38.460 0.014 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.143 121.342 121.223 -0.040 0.000 2.042 160 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 160 L C 2.285 179.059 176.870 -0.159 0.000 1.076 160 L CA 1.992 56.740 54.840 -0.153 0.000 0.749 160 L CB -0.534 41.517 42.059 -0.013 0.000 0.893 160 L HN 0.313 nan 8.230 nan 0.000 0.432 161 E N -0.668 119.479 120.200 -0.089 0.000 2.299 161 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 161 E C 1.749 178.302 176.600 -0.079 0.000 0.998 161 E CA 0.581 56.939 56.400 -0.070 0.000 0.851 161 E CB 0.127 29.803 29.700 -0.040 0.000 0.795 161 E HN 0.546 nan 8.360 nan 0.000 0.492 162 G N 0.430 109.177 108.800 -0.088 0.000 2.601 162 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.214 162 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.214 162 G C 1.354 176.205 174.900 -0.083 0.000 2.067 162 G CA 0.402 45.462 45.100 -0.065 0.000 0.774 162 G HN 0.019 nan 8.290 nan 0.000 0.729 163 T N 0.497 115.022 114.554 -0.049 0.000 2.620 163 T HA -0.294 4.056 4.350 -0.001 0.000 0.267 163 T C 2.292 176.982 174.700 -0.017 0.000 1.044 163 T CA 1.803 63.940 62.100 0.062 0.000 1.161 163 T CB -0.747 68.203 68.868 0.137 0.000 0.862 163 T HN 0.373 nan 8.240 nan 0.000 0.438 164 c N 1.718 120.057 118.600 -0.434 0.000 2.432 164 c HA -0.058 4.511 4.570 -0.001 0.000 0.277 164 c C 2.953 176.992 174.090 -0.085 0.000 1.249 164 c CA 1.119 57.234 56.329 -0.357 0.000 1.725 164 c CB -1.341 40.792 42.510 -0.630 0.000 2.028 164 c HN 0.557 nan 8.230 nan 0.000 0.477 165 V N -0.493 119.350 119.914 -0.118 0.000 2.427 165 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 165 V C 2.187 178.227 176.094 -0.090 0.000 1.051 165 V CA 2.377 64.633 62.300 -0.074 0.000 1.048 165 V CB -1.205 30.572 31.823 -0.076 0.000 0.666 165 V HN 0.604 nan 8.190 nan 0.000 0.456 166 E N -0.286 119.841 120.200 -0.122 0.000 2.077 166 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 166 E C 1.856 178.240 176.600 -0.361 0.000 0.989 166 E CA 1.897 58.158 56.400 -0.232 0.000 0.800 166 E CB -0.270 29.274 29.700 -0.259 0.000 0.746 166 E HN 0.789 nan 8.360 nan 0.000 0.452 167 W N 0.525 121.686 121.300 -0.233 0.000 2.409 167 W HA -0.089 4.570 4.660 -0.001 0.000 0.299 167 W C 2.139 178.265 176.519 -0.656 0.000 1.203 167 W CA 0.076 57.143 57.345 -0.464 0.000 1.298 167 W CB -0.381 28.908 29.460 -0.285 0.000 1.127 167 W HN 0.121 nan 8.180 nan 0.000 0.528 168 L N 1.248 122.440 121.223 -0.053 0.000 2.012 168 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 168 L C 2.287 179.104 176.870 -0.088 0.000 1.073 168 L CA 1.933 56.790 54.840 0.027 0.000 0.748 168 L CB -0.917 41.191 42.059 0.081 0.000 0.891 168 L HN -0.053 nan 8.230 nan 0.000 0.431 169 R N -0.844 119.573 120.500 -0.138 0.000 2.083 169 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 169 R C 2.479 178.662 176.300 -0.195 0.000 1.137 169 R CA 1.819 57.826 56.100 -0.155 0.000 0.951 169 R CB -0.508 29.698 30.300 -0.156 0.000 0.851 169 R HN 0.406 nan 8.270 nan 0.000 0.434 170 R N 0.046 120.376 120.500 -0.283 0.000 2.081 170 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 170 R C 1.736 177.963 176.300 -0.121 0.000 1.131 170 R CA 1.569 57.507 56.100 -0.270 0.000 0.960 170 R CB -0.189 29.845 30.300 -0.442 0.000 0.856 170 R HN 0.213 nan 8.270 nan 0.000 0.436 171 Y N 0.823 121.120 120.300 -0.006 0.000 2.200 171 Y HA -0.113 4.437 4.550 -0.001 0.000 0.290 171 Y C 2.145 177.796 175.900 -0.416 0.000 1.137 171 Y CA 0.830 58.892 58.100 -0.063 0.000 1.163 171 Y CB -0.581 37.867 38.460 -0.020 0.000 0.988 171 Y HN 0.024 nan 8.280 nan 0.000 0.518 172 L N -0.010 121.093 121.223 -0.200 0.000 2.083 172 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 172 L C 2.542 179.233 176.870 -0.299 0.000 1.083 172 L CA 1.592 56.231 54.840 -0.335 0.000 0.752 172 L CB -0.471 41.395 42.059 -0.321 0.000 0.899 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 K N 0.243 120.520 120.400 -0.206 0.000 2.001 173 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 173 K C 1.956 178.469 176.600 -0.145 0.000 1.048 173 K CA 1.550 57.744 56.287 -0.155 0.000 0.932 173 K CB 0.020 32.449 32.500 -0.119 0.000 0.715 173 K HN 0.210 nan 8.250 nan 0.000 0.437 174 N N 0.177 118.814 118.700 -0.106 0.000 2.120 174 N HA -0.097 4.643 4.740 -0.001 0.000 0.188 174 N C 1.449 176.881 175.510 -0.130 0.000 1.024 174 N CA 1.492 54.533 53.050 -0.015 0.000 0.852 174 N CB -0.397 38.198 38.487 0.180 0.000 1.003 174 N HN 0.384 nan 8.380 nan 0.000 0.424 175 G N 0.922 109.383 108.800 -0.565 0.000 3.448 175 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.261 175 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.261 175 G C 1.166 175.666 174.900 -0.668 0.000 1.173 175 G CA -0.225 44.184 45.100 -1.152 0.000 0.835 175 G HN 0.374 nan 8.290 nan 0.000 0.534 176 N N 1.591 120.074 118.700 -0.362 0.000 2.149 176 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 176 N C 2.160 177.573 175.510 -0.162 0.000 1.019 176 N CA 1.440 54.346 53.050 -0.240 0.000 0.857 176 N CB -0.489 37.905 38.487 -0.155 0.000 0.997 176 N HN 0.172 nan 8.380 nan 0.000 0.426 177 A N 0.135 122.882 122.820 -0.122 0.000 2.019 177 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 177 A C 2.265 179.814 177.584 -0.059 0.000 1.164 177 A CA 1.848 53.850 52.037 -0.058 0.000 0.644 177 A CB -0.772 18.217 19.000 -0.019 0.000 0.805 177 A HN 0.490 nan 8.150 nan 0.000 0.449 178 T N -0.393 114.094 114.554 -0.111 0.000 2.925 178 T HA 0.137 4.486 4.350 -0.001 0.000 0.245 178 T C 1.761 176.370 174.700 -0.152 0.000 1.025 178 T CA 0.992 63.032 62.100 -0.101 0.000 1.149 178 T CB -0.217 68.662 68.868 0.019 0.000 0.866 178 T HN 0.316 nan 8.240 nan 0.000 0.437 179 L N 0.622 121.735 121.223 -0.183 0.000 2.179 179 L HA 0.209 4.548 4.340 -0.001 0.000 0.208 179 L C 1.718 178.642 176.870 0.091 0.000 1.096 179 L CA 0.882 55.686 54.840 -0.061 0.000 0.779 179 L CB -0.236 41.673 42.059 -0.251 0.000 0.922 179 L HN 0.201 nan 8.230 nan 0.000 0.443 180 L N 0.044 121.274 121.223 0.011 0.000 2.667 180 L HA 0.148 4.487 4.340 -0.001 0.000 0.232 180 L C 1.126 178.068 176.870 0.120 0.000 1.138 180 L CA -0.251 54.638 54.840 0.081 0.000 0.921 180 L CB -0.292 41.768 42.059 0.002 0.000 1.180 180 L HN 0.284 nan 8.230 nan 0.000 0.487 181 R N -0.120 120.456 120.500 0.126 0.000 2.637 181 R HA 0.344 4.683 4.340 -0.001 0.000 0.269 181 R C -0.757 175.706 176.300 0.272 0.000 1.089 181 R CA -0.146 56.041 56.100 0.144 0.000 1.177 181 R CB 0.633 30.980 30.300 0.077 0.000 1.091 181 R HN -0.198 nan 8.270 nan 0.000 0.540 182 T N 1.549 116.243 114.554 0.234 0.000 2.840 182 T HA 0.226 4.576 4.350 -0.001 0.000 0.287 182 T C -1.468 173.401 174.700 0.281 0.000 0.991 182 T CA -0.733 61.543 62.100 0.293 0.000 0.964 182 T CB 1.288 70.280 68.868 0.207 0.000 0.954 182 T HN 0.506 nan 8.240 nan 0.000 0.438 183 D N 2.251 122.873 120.400 0.369 0.000 2.349 183 D HA 0.342 4.981 4.640 -0.001 0.000 0.232 183 D C -0.150 176.316 176.300 0.276 0.000 1.071 183 D CA -0.303 53.867 54.000 0.284 0.000 0.832 183 D CB 1.533 42.498 40.800 0.276 0.000 1.086 183 D HN 0.301 nan 8.370 nan 0.000 0.504 184 S N 3.021 118.835 115.700 0.191 0.000 2.549 184 S HA 0.261 4.730 4.470 -0.001 0.000 0.279 184 S C -2.179 172.472 174.600 0.085 0.000 1.321 184 S CA -0.932 57.345 58.200 0.129 0.000 1.054 184 S CB 0.590 63.855 63.200 0.108 0.000 0.899 184 S HN 0.284 nan 8.310 nan 0.000 0.497 185 P HA 0.202 nan 4.420 nan 0.000 0.268 185 P C -0.834 176.520 177.300 0.090 0.000 1.205 185 P CA -0.224 62.923 63.100 0.078 0.000 0.771 185 P CB 0.362 31.985 31.700 -0.129 0.000 0.858 186 K N 1.545 122.033 120.400 0.147 0.000 2.274 186 K HA 0.731 5.050 4.320 -0.001 0.000 0.262 186 K C -0.475 176.235 176.600 0.182 0.000 0.961 186 K CA -0.659 55.704 56.287 0.126 0.000 0.833 186 K CB 1.851 34.417 32.500 0.110 0.000 1.102 186 K HN 0.436 nan 8.250 nan 0.000 0.436 187 A N 2.853 125.766 122.820 0.154 0.000 2.356 187 A HA 0.686 5.005 4.320 -0.001 0.000 0.323 187 A C -1.099 176.647 177.584 0.271 0.000 1.119 187 A CA -0.600 51.552 52.037 0.190 0.000 0.790 187 A CB 0.789 19.829 19.000 0.067 0.000 1.273 187 A HN 0.925 nan 8.150 nan 0.000 0.452 188 H N -1.277 117.907 119.070 0.190 0.000 3.017 188 H HA 0.699 5.254 4.556 -0.001 0.000 0.346 188 H C -2.248 173.270 175.328 0.316 0.000 1.286 188 H CA -0.937 55.228 56.048 0.195 0.000 1.120 188 H CB 0.861 30.708 29.762 0.142 0.000 1.860 188 H HN 0.473 nan 8.280 nan 0.000 0.542 189 V N 2.077 122.191 119.914 0.332 0.000 2.495 189 V HA 0.406 4.525 4.120 -0.001 0.000 0.298 189 V C 0.413 176.800 176.094 0.488 0.000 1.031 189 V CA -0.289 62.243 62.300 0.387 0.000 0.871 189 V CB 1.564 33.671 31.823 0.474 0.000 0.988 189 V HN 1.052 nan 8.190 nan 0.000 0.432 190 T N 0.512 115.302 114.554 0.393 0.000 2.952 190 T HA 0.602 4.951 4.350 -0.001 0.000 0.286 190 T C -0.735 173.953 174.700 -0.021 0.000 1.024 190 T CA -0.638 61.625 62.100 0.272 0.000 1.029 190 T CB 1.965 71.016 68.868 0.306 0.000 1.094 190 T HN 0.748 nan 8.240 nan 0.000 0.515 191 H N 0.630 119.396 119.070 -0.508 0.000 2.782 191 H HA 0.347 4.902 4.556 -0.001 0.000 0.347 191 H C -1.413 173.371 175.328 -0.908 0.000 1.038 191 H CA -0.526 55.036 56.048 -0.809 0.000 1.255 191 H CB 1.384 30.249 29.762 -1.495 0.000 1.623 191 H HN 0.768 nan 8.280 nan 0.000 0.525 192 H N 2.411 121.174 119.070 -0.510 0.000 2.679 192 H HA 0.159 4.715 4.556 -0.001 0.000 0.360 192 H C -0.030 175.054 175.328 -0.406 0.000 1.105 192 H CA -0.568 55.289 56.048 -0.317 0.000 1.196 192 H CB 2.189 31.824 29.762 -0.212 0.000 1.636 192 H HN 0.656 nan 8.280 nan 0.000 0.531 193 S N 3.347 118.969 115.700 -0.130 0.000 2.592 193 S HA 0.534 5.003 4.470 -0.001 0.000 0.271 193 S C 0.291 174.830 174.600 -0.103 0.000 1.326 193 S CA -0.664 57.457 58.200 -0.132 0.000 1.024 193 S CB 1.537 64.710 63.200 -0.045 0.000 0.921 193 S HN 0.579 nan 8.310 nan 0.000 0.527 194 R N 0.563 120.998 120.500 -0.108 0.000 2.888 194 R HA 0.592 4.931 4.340 -0.001 0.000 0.264 194 R C -2.873 173.390 176.300 -0.062 0.000 1.045 194 R CA -2.173 53.875 56.100 -0.086 0.000 0.962 194 R CB 0.704 30.940 30.300 -0.106 0.000 1.210 194 R HN 0.457 nan 8.270 nan 0.000 0.479 195 P HA 0.052 nan 4.420 nan 0.000 0.272 195 P C -0.581 176.695 177.300 -0.040 0.000 1.230 195 P CA -0.011 63.067 63.100 -0.037 0.000 0.788 195 P CB 0.504 32.185 31.700 -0.031 0.000 0.949 196 E N 0.013 120.195 120.200 -0.030 0.000 3.435 196 E HA -0.212 4.138 4.350 -0.001 0.000 0.312 196 E C -0.739 175.843 176.600 -0.030 0.000 0.869 196 E CA 0.347 56.730 56.400 -0.028 0.000 1.112 196 E CB -1.249 28.432 29.700 -0.031 0.000 1.561 196 E HN 0.590 nan 8.360 nan 0.000 0.417 197 D N -0.364 120.018 120.400 -0.030 0.000 2.772 197 D HA -0.171 4.468 4.640 -0.001 0.000 0.233 197 D C -0.208 176.065 176.300 -0.044 0.000 1.143 197 D CA 1.888 55.872 54.000 -0.026 0.000 0.700 197 D CB -0.699 40.095 40.800 -0.009 0.000 1.076 197 D HN 0.415 nan 8.370 nan 0.000 0.430 198 K N -1.153 119.203 120.400 -0.073 0.000 2.378 198 K HA 0.810 5.130 4.320 -0.001 0.000 0.244 198 K C -0.694 175.802 176.600 -0.172 0.000 1.039 198 K CA -0.907 55.311 56.287 -0.114 0.000 0.863 198 K CB 2.805 35.239 32.500 -0.109 0.000 1.326 198 K HN -0.126 nan 8.250 nan 0.000 0.460 199 V N 0.884 120.647 119.914 -0.252 0.000 2.817 199 V HA 0.223 4.342 4.120 -0.001 0.000 0.303 199 V C -1.136 174.701 176.094 -0.428 0.000 1.151 199 V CA -0.795 61.264 62.300 -0.401 0.000 0.929 199 V CB 2.368 33.906 31.823 -0.474 0.000 1.030 199 V HN 0.795 nan 8.190 nan 0.000 0.427 200 T N 6.506 120.811 114.554 -0.416 0.000 2.771 200 T HA 0.594 4.943 4.350 -0.001 0.000 0.291 200 T C -0.308 174.142 174.700 -0.418 0.000 0.954 200 T CA -0.071 61.820 62.100 -0.348 0.000 1.045 200 T CB 0.306 69.052 68.868 -0.203 0.000 0.917 200 T HN 0.345 nan 8.240 nan 0.000 0.484 201 L N 3.964 124.925 121.223 -0.437 0.000 2.296 201 L HA 0.602 4.941 4.340 -0.001 0.000 0.286 201 L C 0.365 177.164 176.870 -0.118 0.000 1.023 201 L CA -0.811 53.828 54.840 -0.337 0.000 0.812 201 L CB 1.504 43.230 42.059 -0.556 0.000 1.223 201 L HN 0.417 nan 8.230 nan 0.000 0.421 202 R N 2.661 123.220 120.500 0.098 0.000 2.439 202 R HA 0.425 4.764 4.340 -0.001 0.000 0.310 202 R C -1.293 175.158 176.300 0.250 0.000 0.955 202 R CA -0.430 55.736 56.100 0.110 0.000 0.853 202 R CB 1.628 31.799 30.300 -0.213 0.000 1.171 202 R HN 0.717 nan 8.270 nan 0.000 0.449 203 c N 6.480 125.287 118.600 0.346 0.000 2.285 203 c HA 0.534 5.103 4.570 -0.001 0.000 0.335 203 c C -0.879 173.213 174.090 0.004 0.000 1.267 203 c CA -0.603 55.801 56.329 0.124 0.000 1.762 203 c CB -0.574 41.832 42.510 -0.173 0.000 2.365 203 c HN 0.894 nan 8.230 nan 0.000 0.527 204 W N 4.237 125.513 121.300 -0.040 0.000 2.551 204 W HA 0.617 5.276 4.660 -0.001 0.000 0.330 204 W C -0.030 176.522 176.519 0.055 0.000 1.063 204 W CA -0.425 56.921 57.345 0.003 0.000 1.222 204 W CB 1.488 30.780 29.460 -0.279 0.000 1.349 204 W HN 0.900 nan 8.180 nan 0.000 0.536 205 A N 4.498 127.584 122.820 0.443 0.000 2.335 205 A HA 0.840 5.159 4.320 -0.001 0.000 0.304 205 A C -1.361 176.576 177.584 0.588 0.000 1.118 205 A CA -0.605 51.666 52.037 0.390 0.000 0.757 205 A CB 0.567 19.683 19.000 0.194 0.000 1.188 205 A HN 0.670 nan 8.150 nan 0.000 0.460 206 L N 1.369 122.870 121.223 0.463 0.000 2.341 206 L HA 0.754 5.093 4.340 -0.001 0.000 0.267 206 L C 1.188 178.214 176.870 0.259 0.000 1.009 206 L CA -0.315 54.722 54.840 0.328 0.000 0.819 206 L CB 1.964 44.160 42.059 0.229 0.000 1.323 206 L HN 1.242 nan 8.230 nan 0.000 0.425 207 G N 1.598 110.442 108.800 0.073 0.000 2.160 207 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.251 207 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.251 207 G C -0.312 174.654 174.900 0.110 0.000 1.008 207 G CA 0.449 45.581 45.100 0.054 0.000 0.724 207 G HN 0.565 nan 8.290 nan 0.000 0.514 208 F N -1.383 118.643 119.950 0.127 0.000 2.432 208 F HA 0.876 5.402 4.527 -0.001 0.000 0.329 208 F C -0.263 175.753 175.800 0.360 0.000 1.076 208 F CA -2.719 55.333 58.000 0.087 0.000 1.018 208 F CB 1.232 40.057 39.000 -0.291 0.000 1.201 208 F HN 0.136 nan 8.300 nan 0.000 0.489 209 Y N 2.827 123.422 120.300 0.490 0.000 2.482 209 Y HA 0.494 5.043 4.550 -0.001 0.000 0.334 209 Y C -2.848 173.362 175.900 0.518 0.000 1.091 209 Y CA -2.392 56.011 58.100 0.504 0.000 1.027 209 Y CB 2.401 41.070 38.460 0.349 0.000 1.306 209 Y HN 0.505 nan 8.280 nan 0.000 0.446 210 P HA 0.218 nan 4.420 nan 0.000 0.293 210 P C -0.173 177.036 177.300 -0.152 0.000 1.298 210 P CA 0.371 62.994 63.100 -0.795 0.000 0.757 210 P CB 0.832 32.160 31.700 -0.620 0.000 1.262 211 A N -1.121 121.399 122.820 -0.501 0.000 2.014 211 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 211 A C 0.929 178.491 177.584 -0.036 0.000 1.163 211 A CA 0.927 52.652 52.037 -0.519 0.000 0.652 211 A CB -1.289 16.940 19.000 -1.285 0.000 0.808 211 A HN 0.540 nan 8.150 nan 0.000 0.449 212 D N -0.251 120.084 120.400 -0.108 0.000 2.417 212 D HA 0.405 5.044 4.640 -0.001 0.000 0.250 212 D C -0.473 175.814 176.300 -0.022 0.000 1.166 212 D CA 0.602 54.551 54.000 -0.085 0.000 0.881 212 D CB 0.211 40.927 40.800 -0.139 0.000 1.164 212 D HN 0.300 nan 8.370 nan 0.000 0.467 213 I N 1.755 122.308 120.570 -0.027 0.000 3.004 213 I HA 0.358 4.527 4.170 -0.001 0.000 0.305 213 I C -1.264 174.831 176.117 -0.036 0.000 1.312 213 I CA -0.434 60.833 61.300 -0.056 0.000 0.992 213 I CB 2.286 40.083 38.000 -0.339 0.000 1.282 213 I HN 0.246 nan 8.210 nan 0.000 0.449 214 T N 6.020 120.585 114.554 0.018 0.000 2.848 214 T HA 0.580 4.930 4.350 -0.001 0.000 0.285 214 T C -0.934 173.838 174.700 0.121 0.000 0.995 214 T CA -0.423 61.717 62.100 0.068 0.000 0.970 214 T CB 1.351 70.259 68.868 0.067 0.000 0.976 214 T HN 0.272 nan 8.240 nan 0.000 0.441 215 L N 3.739 124.998 121.223 0.060 0.000 2.356 215 L HA 0.702 5.041 4.340 -0.001 0.000 0.277 215 L C 0.375 177.278 176.870 0.055 0.000 0.996 215 L CA -0.764 54.090 54.840 0.024 0.000 0.822 215 L CB 1.989 44.031 42.059 -0.029 0.000 1.256 215 L HN 0.791 nan 8.230 nan 0.000 0.413 216 T N -2.085 112.510 114.554 0.068 0.000 2.901 216 T HA 0.602 4.951 4.350 -0.001 0.000 0.293 216 T C -1.233 173.497 174.700 0.050 0.000 1.084 216 T CA -0.726 61.443 62.100 0.115 0.000 1.008 216 T CB 1.723 70.689 68.868 0.163 0.000 1.170 216 T HN 0.385 nan 8.240 nan 0.000 0.509 217 W N 0.540 121.943 121.300 0.172 0.000 2.666 217 W HA 0.604 5.263 4.660 -0.001 0.000 0.334 217 W C -0.003 176.638 176.519 0.204 0.000 1.051 217 W CA -0.612 56.863 57.345 0.217 0.000 1.224 217 W CB 2.088 31.662 29.460 0.190 0.000 1.405 217 W HN 0.651 nan 8.180 nan 0.000 0.513 218 Q N 2.477 122.601 119.800 0.540 0.000 2.377 218 Q HA 0.608 4.948 4.340 -0.001 0.000 0.271 218 Q C -1.610 174.550 176.000 0.267 0.000 1.077 218 Q CA -1.378 54.613 55.803 0.313 0.000 0.820 218 Q CB 2.919 31.772 28.738 0.191 0.000 1.347 218 Q HN 0.345 nan 8.270 nan 0.000 0.444 219 L N 2.338 123.614 121.223 0.088 0.000 2.381 219 L HA 0.387 4.726 4.340 -0.001 0.000 0.274 219 L C -0.809 176.022 176.870 -0.065 0.000 0.988 219 L CA 0.237 54.993 54.840 -0.140 0.000 0.824 219 L CB 1.205 43.086 42.059 -0.296 0.000 1.263 219 L HN 0.775 nan 8.230 nan 0.000 0.410 220 N N 4.220 122.887 118.700 -0.054 0.000 2.716 220 N HA -0.196 4.543 4.740 -0.001 0.000 0.250 220 N C 0.924 176.433 175.510 -0.001 0.000 1.033 220 N CA 1.022 54.054 53.050 -0.029 0.000 0.727 220 N CB -0.928 37.516 38.487 -0.070 0.000 0.950 220 N HN 1.296 nan 8.380 nan 0.000 0.541 221 G N -0.619 108.196 108.800 0.025 0.000 2.184 221 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.264 221 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.264 221 G C -0.197 174.703 174.900 0.000 0.000 0.975 221 G CA 0.720 45.830 45.100 0.017 0.000 0.642 221 G HN 0.771 nan 8.290 nan 0.000 0.536 222 E N 0.941 121.147 120.200 0.009 0.000 2.166 222 E HA 0.545 4.895 4.350 -0.001 0.000 0.275 222 E C -0.372 176.250 176.600 0.038 0.000 0.941 222 E CA -0.850 55.557 56.400 0.012 0.000 0.784 222 E CB 1.472 31.178 29.700 0.010 0.000 1.115 222 E HN 0.448 nan 8.360 nan 0.000 0.399 223 E N 2.740 122.958 120.200 0.030 0.000 2.373 223 E HA 0.120 4.470 4.350 -0.001 0.000 0.267 223 E C -0.070 176.584 176.600 0.090 0.000 1.032 223 E CA -0.153 56.286 56.400 0.064 0.000 0.889 223 E CB 1.005 30.724 29.700 0.033 0.000 0.984 223 E HN 0.486 nan 8.360 nan 0.000 0.425 224 L N 4.086 125.396 121.223 0.146 0.000 3.084 224 L HA 0.196 4.535 4.340 -0.001 0.000 0.238 224 L C 0.998 177.939 176.870 0.118 0.000 1.327 224 L CA -0.140 54.783 54.840 0.138 0.000 1.094 224 L CB -0.207 41.968 42.059 0.193 0.000 1.477 224 L HN 0.591 nan 8.230 nan 0.000 0.514 225 I N -0.120 120.502 120.570 0.086 0.000 2.335 225 I HA -0.318 3.852 4.170 -0.001 0.000 0.251 225 I C 2.570 178.717 176.117 0.049 0.000 1.129 225 I CA 1.533 62.874 61.300 0.068 0.000 1.402 225 I CB -0.169 37.854 38.000 0.038 0.000 1.069 225 I HN 0.573 nan 8.210 nan 0.000 0.424 226 Q N 0.672 120.496 119.800 0.040 0.000 2.172 226 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 226 Q C 0.943 176.959 176.000 0.025 0.000 0.964 226 Q CA 1.738 57.557 55.803 0.026 0.000 0.855 226 Q CB -0.493 28.256 28.738 0.020 0.000 0.918 226 Q HN 0.480 nan 8.270 nan 0.000 0.444 227 D N 0.056 120.476 120.400 0.034 0.000 2.349 227 D HA 0.108 4.747 4.640 -0.001 0.000 0.215 227 D C 0.034 176.343 176.300 0.015 0.000 1.016 227 D CA 0.264 54.275 54.000 0.018 0.000 0.870 227 D CB 0.238 41.047 40.800 0.014 0.000 0.917 227 D HN 0.189 nan 8.370 nan 0.000 0.524 228 M N 1.182 120.810 119.600 0.047 0.000 2.211 228 M HA 0.142 4.621 4.480 -0.001 0.000 0.356 228 M C 0.186 176.518 176.300 0.052 0.000 1.216 228 M CA -0.053 55.290 55.300 0.073 0.000 1.134 228 M CB 1.328 34.011 32.600 0.138 0.000 1.564 228 M HN -0.074 nan 8.290 nan 0.000 0.463 229 E N 4.265 124.511 120.200 0.076 0.000 2.242 229 E HA 0.736 5.085 4.350 -0.001 0.000 0.275 229 E C -1.515 175.084 176.600 -0.001 0.000 1.002 229 E CA -0.697 55.740 56.400 0.062 0.000 0.841 229 E CB 1.174 30.960 29.700 0.142 0.000 1.109 229 E HN 0.638 nan 8.360 nan 0.000 0.394 230 L N 0.730 121.803 121.223 -0.250 0.000 2.600 230 L HA 0.742 5.082 4.340 -0.001 0.000 0.257 230 L C -1.051 175.347 176.870 -0.788 0.000 1.048 230 L CA -1.270 53.221 54.840 -0.582 0.000 0.869 230 L CB 1.277 43.169 42.059 -0.279 0.000 1.482 230 L HN 0.394 nan 8.230 nan 0.000 0.408 231 V N -2.433 116.887 119.914 -0.989 0.000 2.769 231 V HA 0.563 4.683 4.120 -0.001 0.000 0.312 231 V C -0.084 175.805 176.094 -0.341 0.000 1.058 231 V CA -0.702 61.219 62.300 -0.632 0.000 0.952 231 V CB 1.550 32.958 31.823 -0.692 0.000 1.019 231 V HN 0.880 nan 8.190 nan 0.000 0.445 232 E N 1.347 121.431 120.200 -0.193 0.000 2.413 232 E HA 0.157 4.506 4.350 -0.001 0.000 0.263 232 E C 0.041 176.617 176.600 -0.039 0.000 1.015 232 E CA -0.000 56.343 56.400 -0.094 0.000 0.916 232 E CB 0.455 30.121 29.700 -0.058 0.000 0.947 232 E HN 0.810 nan 8.360 nan 0.000 0.440 233 T N 3.815 118.382 114.554 0.023 0.000 2.933 233 T HA 0.019 4.368 4.350 -0.001 0.000 0.306 233 T C 0.270 175.071 174.700 0.170 0.000 1.045 233 T CA 0.478 62.660 62.100 0.137 0.000 1.143 233 T CB 0.042 69.000 68.868 0.151 0.000 1.003 233 T HN 0.450 nan 8.240 nan 0.000 0.540 234 R N 2.761 123.413 120.500 0.253 0.000 2.651 234 R HA 0.549 4.888 4.340 -0.001 0.000 0.278 234 R C -3.362 173.074 176.300 0.227 0.000 1.010 234 R CA -2.384 53.853 56.100 0.229 0.000 0.896 234 R CB 1.511 31.889 30.300 0.131 0.000 1.211 234 R HN 0.276 nan 8.270 nan 0.000 0.456 235 P HA 0.124 nan 4.420 nan 0.000 0.275 235 P C -0.399 176.803 177.300 -0.164 0.000 1.228 235 P CA -0.329 62.617 63.100 -0.257 0.000 0.786 235 P CB 1.574 33.167 31.700 -0.177 0.000 0.927 236 A N 1.367 124.043 122.820 -0.241 0.000 2.538 236 A HA 0.545 4.865 4.320 -0.001 0.000 0.269 236 A C 1.309 178.828 177.584 -0.107 0.000 1.231 236 A CA 0.388 52.352 52.037 -0.122 0.000 0.948 236 A CB -0.694 18.240 19.000 -0.111 0.000 1.110 236 A HN 0.683 nan 8.150 nan 0.000 0.529 237 G N 0.695 109.418 108.800 -0.127 0.000 2.194 237 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.236 237 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.236 237 G C 0.215 175.063 174.900 -0.086 0.000 0.987 237 G CA 0.658 45.706 45.100 -0.087 0.000 0.635 237 G HN 0.898 nan 8.290 nan 0.000 0.520 238 D N -0.879 119.456 120.400 -0.107 0.000 2.582 238 D HA 0.444 5.083 4.640 -0.001 0.000 0.246 238 D C 1.496 177.741 176.300 -0.093 0.000 1.334 238 D CA 0.578 54.529 54.000 -0.082 0.000 0.805 238 D CB -0.281 40.482 40.800 -0.063 0.000 1.087 238 D HN 1.564 nan 8.370 nan 0.000 0.499 239 G N 0.318 109.035 108.800 -0.138 0.000 2.176 239 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.253 239 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.253 239 G C 0.474 175.294 174.900 -0.134 0.000 0.979 239 G CA 0.562 45.590 45.100 -0.120 0.000 0.641 239 G HN 0.846 nan 8.290 nan 0.000 0.530 240 T N -1.884 112.537 114.554 -0.222 0.000 2.922 240 T HA 0.836 5.185 4.350 -0.001 0.000 0.281 240 T C -0.168 174.156 174.700 -0.627 0.000 1.005 240 T CA -0.844 61.150 62.100 -0.176 0.000 0.982 240 T CB 2.237 71.067 68.868 -0.063 0.000 1.158 240 T HN 0.402 nan 8.240 nan 0.000 0.566 241 F N 0.180 119.924 119.950 -0.343 0.000 2.631 241 F HA 0.675 5.201 4.527 -0.001 0.000 0.328 241 F C 0.100 175.348 175.800 -0.920 0.000 1.067 241 F CA -0.872 56.798 58.000 -0.549 0.000 0.969 241 F CB 2.323 41.018 39.000 -0.508 0.000 1.332 241 F HN 0.916 nan 8.300 nan 0.000 0.490 242 Q N 0.570 120.223 119.800 -0.245 0.000 2.511 242 Q HA 0.705 5.045 4.340 -0.001 0.000 0.289 242 Q C -1.926 174.306 176.000 0.387 0.000 1.021 242 Q CA -1.236 54.626 55.803 0.098 0.000 0.785 242 Q CB 3.452 32.330 28.738 0.234 0.000 1.472 242 Q HN 0.621 nan 8.270 nan 0.000 0.411 243 K N 0.732 121.434 120.400 0.503 0.000 2.568 243 K HA 0.492 4.811 4.320 -0.001 0.000 0.273 243 K C -1.945 174.792 176.600 0.228 0.000 0.951 243 K CA -0.614 55.842 56.287 0.281 0.000 0.854 243 K CB 1.821 34.479 32.500 0.263 0.000 1.424 243 K HN 0.816 nan 8.250 nan 0.000 0.427 244 W N 0.889 122.112 121.300 -0.127 0.000 3.031 244 W HA 0.841 5.500 4.660 -0.001 0.000 0.337 244 W C -1.905 174.501 176.519 -0.188 0.000 1.187 244 W CA -1.078 56.057 57.345 -0.349 0.000 1.166 244 W CB 1.404 30.232 29.460 -1.053 0.000 1.437 244 W HN 0.680 nan 8.180 nan 0.000 0.551 245 A N 2.128 125.130 122.820 0.303 0.000 2.427 245 A HA 0.669 4.988 4.320 -0.001 0.000 0.298 245 A C -0.816 177.144 177.584 0.626 0.000 1.036 245 A CA -0.428 51.816 52.037 0.346 0.000 0.701 245 A CB 1.507 20.634 19.000 0.213 0.000 1.250 245 A HN 0.883 nan 8.150 nan 0.000 0.412 246 S N 0.571 116.591 115.700 0.534 0.000 2.600 246 S HA 0.878 5.348 4.470 -0.001 0.000 0.300 246 S C -0.787 173.787 174.600 -0.044 0.000 1.087 246 S CA -0.624 57.730 58.200 0.257 0.000 0.965 246 S CB 1.654 64.938 63.200 0.141 0.000 1.089 246 S HN 2.033 nan 8.310 nan 0.000 0.496 247 V N 1.016 120.666 119.914 -0.441 0.000 3.049 247 V HA 0.709 4.828 4.120 -0.001 0.000 0.309 247 V C -1.445 174.368 176.094 -0.468 0.000 1.148 247 V CA -0.704 61.318 62.300 -0.463 0.000 0.990 247 V CB 2.198 33.625 31.823 -0.660 0.000 1.039 247 V HN 0.952 nan 8.190 nan 0.000 0.430 248 V N 6.104 125.815 119.914 -0.339 0.000 2.394 248 V HA 0.678 4.798 4.120 -0.001 0.000 0.282 248 V C -0.058 175.818 176.094 -0.362 0.000 1.031 248 V CA 0.048 62.159 62.300 -0.315 0.000 0.881 248 V CB 1.433 33.139 31.823 -0.195 0.000 0.982 248 V HN 0.984 nan 8.190 nan 0.000 0.451 249 V N 3.752 123.409 119.914 -0.428 0.000 3.102 249 V HA 0.796 4.915 4.120 -0.001 0.000 0.312 249 V C -2.918 173.037 176.094 -0.231 0.000 1.135 249 V CA -2.939 59.090 62.300 -0.450 0.000 1.022 249 V CB 2.341 33.599 31.823 -0.940 0.000 1.056 249 V HN 0.633 nan 8.190 nan 0.000 0.436 250 P HA 0.283 nan 4.420 nan 0.000 0.271 250 P C -0.385 176.913 177.300 -0.003 0.000 1.216 250 P CA -0.208 62.880 63.100 -0.020 0.000 0.771 250 P CB 0.484 32.215 31.700 0.052 0.000 0.864 251 L N 3.228 124.444 121.223 -0.012 0.000 2.525 251 L HA 0.248 4.587 4.340 -0.001 0.000 0.278 251 L C 1.463 178.376 176.870 0.071 0.000 1.218 251 L CA 2.068 56.920 54.840 0.020 0.000 0.878 251 L CB -0.957 41.109 42.059 0.011 0.000 1.127 251 L HN 0.803 nan 8.230 nan 0.000 0.492 252 G N 2.894 111.755 108.800 0.103 0.000 2.199 252 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.254 252 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.254 252 G C 0.821 175.822 174.900 0.168 0.000 0.982 252 G CA 0.416 45.589 45.100 0.122 0.000 0.632 252 G HN 0.579 nan 8.290 nan 0.000 0.529 253 K N 0.585 121.111 120.400 0.211 0.000 2.469 253 K HA 0.159 4.478 4.320 -0.001 0.000 0.204 253 K C 1.781 178.628 176.600 0.411 0.000 1.047 253 K CA 0.546 57.057 56.287 0.372 0.000 1.072 253 K CB 0.602 33.362 32.500 0.434 0.000 0.863 253 K HN 0.646 nan 8.250 nan 0.000 0.530 254 E N 0.903 121.259 120.200 0.260 0.000 2.204 254 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 254 E C 0.951 177.749 176.600 0.329 0.000 0.990 254 E CA 1.106 57.676 56.400 0.284 0.000 0.821 254 E CB -0.098 29.751 29.700 0.248 0.000 0.750 254 E HN 0.261 nan 8.360 nan 0.000 0.477 255 Q N 0.043 119.915 119.800 0.121 0.000 2.364 255 Q HA -0.083 4.256 4.340 -0.001 0.000 0.207 255 Q C 1.040 177.005 176.000 -0.058 0.000 0.970 255 Q CA 1.141 56.923 55.803 -0.035 0.000 0.888 255 Q CB -0.416 28.163 28.738 -0.266 0.000 0.951 255 Q HN 0.406 nan 8.270 nan 0.000 0.469 256 Y N -1.563 118.858 120.300 0.202 0.000 2.511 256 Y HA 0.100 4.649 4.550 -0.001 0.000 0.279 256 Y C -0.197 175.662 175.900 -0.068 0.000 1.157 256 Y CA -0.371 57.743 58.100 0.022 0.000 1.300 256 Y CB 0.174 38.565 38.460 -0.116 0.000 1.052 256 Y HN 0.010 nan 8.280 nan 0.000 0.529 257 Y N 0.196 120.682 120.300 0.310 0.000 2.330 257 Y HA 0.466 5.016 4.550 -0.001 0.000 0.336 257 Y C 0.467 176.674 175.900 0.511 0.000 1.036 257 Y CA -1.536 56.791 58.100 0.378 0.000 1.125 257 Y CB 1.280 39.885 38.460 0.242 0.000 1.194 257 Y HN -0.178 nan 8.280 nan 0.000 0.469 258 T N -0.650 114.285 114.554 0.635 0.000 2.861 258 T HA 0.407 4.756 4.350 -0.001 0.000 0.287 258 T C -0.688 174.072 174.700 0.101 0.000 1.003 258 T CA -0.856 61.446 62.100 0.336 0.000 0.977 258 T CB 0.960 69.927 68.868 0.164 0.000 0.996 258 T HN 0.796 nan 8.240 nan 0.000 0.448 259 c N 4.608 122.888 118.600 -0.533 0.000 2.452 259 c HA 0.484 5.053 4.570 -0.001 0.000 0.379 259 c C -0.095 173.679 174.090 -0.527 0.000 1.275 259 c CA -0.270 55.519 56.329 -0.899 0.000 2.056 259 c CB -1.048 40.756 42.510 -1.177 0.000 2.506 259 c HN 0.972 nan 8.230 nan 0.000 0.560 260 H N 4.069 122.928 119.070 -0.352 0.000 2.489 260 H HA 0.507 5.063 4.556 -0.001 0.000 0.343 260 H C -0.859 174.238 175.328 -0.386 0.000 1.086 260 H CA -0.423 55.421 56.048 -0.339 0.000 1.198 260 H CB 1.849 31.473 29.762 -0.230 0.000 1.490 260 H HN 0.510 nan 8.280 nan 0.000 0.504 261 V N 4.819 124.491 119.914 -0.403 0.000 2.409 261 V HA 0.233 4.352 4.120 -0.001 0.000 0.291 261 V C -0.945 174.909 176.094 -0.400 0.000 1.020 261 V CA -0.810 61.313 62.300 -0.295 0.000 0.848 261 V CB 0.730 32.429 31.823 -0.206 0.000 0.990 261 V HN 0.603 nan 8.190 nan 0.000 0.430 262 Y N 3.600 123.881 120.300 -0.032 0.000 2.341 262 Y HA 0.795 5.344 4.550 -0.001 0.000 0.338 262 Y C -0.027 175.878 175.900 0.007 0.000 0.965 262 Y CA -0.530 57.564 58.100 -0.010 0.000 1.108 262 Y CB 1.797 40.244 38.460 -0.021 0.000 1.180 262 Y HN 0.821 nan 8.280 nan 0.000 0.458 263 H N 0.073 119.158 119.070 0.025 0.000 3.068 263 H HA 0.141 4.696 4.556 -0.001 0.000 0.342 263 H C 0.420 175.749 175.328 0.001 0.000 1.284 263 H CA -0.646 55.378 56.048 -0.040 0.000 1.181 263 H CB 1.759 31.448 29.762 -0.121 0.000 1.898 263 H HN 0.705 nan 8.280 nan 0.000 0.540 264 Q N 1.980 121.498 119.800 -0.470 0.000 2.217 264 Q HA -0.100 4.239 4.340 -0.001 0.000 0.209 264 Q C 1.078 177.092 176.000 0.024 0.000 0.988 264 Q CA 2.011 57.677 55.803 -0.228 0.000 0.878 264 Q CB -0.314 28.226 28.738 -0.331 0.000 0.909 264 Q HN 0.809 nan 8.270 nan 0.000 0.424 265 G N -0.248 108.718 108.800 0.277 0.000 3.233 265 G HA2 0.232 4.192 3.960 -0.001 0.000 0.227 265 G HA3 0.232 4.192 3.960 -0.001 0.000 0.227 265 G C -0.007 175.001 174.900 0.179 0.000 1.175 265 G CA -0.319 44.942 45.100 0.268 0.000 0.781 265 G HN 0.167 nan 8.290 nan 0.000 0.542 266 L N 0.861 122.171 121.223 0.146 0.000 2.384 266 L HA 0.279 4.619 4.340 -0.001 0.000 0.261 266 L C -1.621 175.284 176.870 0.058 0.000 1.024 266 L CA -1.717 53.171 54.840 0.081 0.000 0.899 266 L CB 2.203 44.297 42.059 0.057 0.000 1.243 266 L HN -0.092 nan 8.230 nan 0.000 0.449 267 P HA -0.158 nan 4.420 nan 0.000 0.216 267 P C -0.137 177.184 177.300 0.035 0.000 1.154 267 P CA 1.401 64.525 63.100 0.039 0.000 0.865 267 P CB 0.354 32.073 31.700 0.033 0.000 0.789 268 E N -0.631 119.584 120.200 0.024 0.000 2.187 268 E HA 0.281 4.631 4.350 -0.001 0.000 0.268 268 E C -2.402 174.187 176.600 -0.018 0.000 0.896 268 E CA -2.678 53.731 56.400 0.015 0.000 0.766 268 E CB 1.176 30.882 29.700 0.009 0.000 1.142 268 E HN 0.068 nan 8.360 nan 0.000 0.408 269 P HA -0.011 nan 4.420 nan 0.000 0.267 269 P C -0.474 176.707 177.300 -0.198 0.000 1.200 269 P CA 0.124 63.109 63.100 -0.192 0.000 0.772 269 P CB 0.624 32.058 31.700 -0.444 0.000 0.855 270 L N 1.918 123.004 121.223 -0.228 0.000 2.397 270 L HA 0.252 4.591 4.340 -0.001 0.000 0.271 270 L C 0.883 177.565 176.870 -0.313 0.000 1.148 270 L CA 0.369 55.086 54.840 -0.205 0.000 0.825 270 L CB 0.183 42.147 42.059 -0.159 0.000 1.117 270 L HN 0.336 nan 8.230 nan 0.000 0.456 271 T N 4.684 119.062 114.554 -0.293 0.000 2.812 271 T HA 0.704 5.053 4.350 -0.001 0.000 0.282 271 T C -0.753 173.791 174.700 -0.259 0.000 0.990 271 T CA -0.505 61.334 62.100 -0.434 0.000 0.960 271 T CB 1.438 70.069 68.868 -0.395 0.000 0.948 271 T HN 0.262 nan 8.240 nan 0.000 0.438 272 L N 1.118 122.185 121.223 -0.259 0.000 2.479 272 L HA 0.825 5.164 4.340 -0.001 0.000 0.255 272 L C -0.566 176.283 176.870 -0.035 0.000 1.026 272 L CA -1.499 53.273 54.840 -0.113 0.000 0.842 272 L CB 1.074 43.094 42.059 -0.065 0.000 1.444 272 L HN 0.561 nan 8.230 nan 0.000 0.409 273 R N -1.037 119.514 120.500 0.084 0.000 2.869 273 R HA 0.525 4.865 4.340 -0.001 0.000 0.263 273 R C -1.674 174.810 176.300 0.306 0.000 1.066 273 R CA -0.638 55.609 56.100 0.245 0.000 0.960 273 R CB 1.378 31.803 30.300 0.209 0.000 1.221 273 R HN 0.666 nan 8.270 nan 0.000 0.474 274 W N 3.577 125.001 121.300 0.207 0.000 2.251 274 W HA 0.029 4.688 4.660 -0.001 0.000 0.327 274 W C 0.005 176.565 176.519 0.068 0.000 1.361 274 W CA 0.068 57.503 57.345 0.150 0.000 1.234 274 W CB 0.665 30.220 29.460 0.158 0.000 1.212 274 W HN 0.393 nan 8.180 nan 0.000 0.557 275 E N 8.419 128.252 120.200 -0.613 0.000 2.070 275 E HA 0.274 4.624 4.350 -0.001 0.000 0.261 275 E C -2.088 173.792 176.600 -1.200 0.000 0.926 275 E CA -1.724 54.282 56.400 -0.656 0.000 0.760 275 E CB 0.239 29.758 29.700 -0.301 0.000 1.133 275 E HN 0.217 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.300 63.100 -1.333 0.000 0.800 276 P CB 0.000 31.256 31.700 -0.739 0.000 0.726