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 1s7t_1_D 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.722 174.900 -0.296 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.144 0.000 0.502 2 P HA 0.435 nan 4.420 nan 0.000 0.278 2 P C -1.111 175.879 177.300 -0.517 0.000 1.238 2 P CA -0.006 62.931 63.100 -0.272 0.000 0.794 2 P CB 1.141 32.757 31.700 -0.141 0.000 0.955 3 H N -0.555 118.531 119.070 0.027 0.000 2.928 3 H HA 0.513 5.069 4.556 0.000 0.000 0.371 3 H C -0.313 175.054 175.328 0.065 0.000 1.186 3 H CA -0.496 55.580 56.048 0.046 0.000 1.134 3 H CB 2.291 32.074 29.762 0.036 0.000 1.824 3 H HN 0.501 nan 8.280 nan 0.000 0.554 4 S N 1.277 117.119 115.700 0.237 0.000 2.541 4 S HA 0.494 4.964 4.470 0.000 0.000 0.280 4 S C -1.349 173.386 174.600 0.224 0.000 1.112 4 S CA -0.877 57.447 58.200 0.207 0.000 0.925 4 S CB 2.167 65.500 63.200 0.222 0.000 1.067 4 S HN 0.347 nan 8.310 nan 0.000 0.479 5 L N 2.612 123.970 121.223 0.225 0.000 2.319 5 L HA 0.697 5.038 4.340 0.000 0.000 0.281 5 L C -0.636 176.409 176.870 0.293 0.000 1.005 5 L CA -0.267 54.731 54.840 0.263 0.000 0.828 5 L CB 1.010 43.265 42.059 0.327 0.000 1.227 5 L HN 0.889 nan 8.230 nan 0.000 0.415 6 R N 4.301 124.950 120.500 0.250 0.000 2.686 6 R HA 0.554 4.894 4.340 0.000 0.000 0.283 6 R C -1.717 174.612 176.300 0.048 0.000 0.978 6 R CA -0.699 55.528 56.100 0.213 0.000 0.897 6 R CB 2.091 32.462 30.300 0.119 0.000 1.192 6 R HN 0.473 nan 8.270 nan 0.000 0.457 7 Y N 1.396 121.790 120.300 0.157 0.000 2.350 7 Y HA 0.392 4.942 4.550 0.000 0.000 0.338 7 Y C -0.659 175.214 175.900 -0.045 0.000 0.961 7 Y CA -0.662 57.546 58.100 0.181 0.000 1.100 7 Y CB 1.378 39.954 38.460 0.193 0.000 1.179 7 Y HN 0.414 nan 8.280 nan 0.000 0.454 8 F N 3.777 123.897 119.950 0.284 0.000 2.385 8 F HA 0.526 5.053 4.527 0.000 0.000 0.360 8 F C -0.013 175.827 175.800 0.066 0.000 1.122 8 F CA -1.014 57.077 58.000 0.152 0.000 1.090 8 F CB 1.180 40.264 39.000 0.141 0.000 1.150 8 F HN 0.220 nan 8.300 nan 0.000 0.472 9 V N 2.005 121.975 119.914 0.094 0.000 2.604 9 V HA 0.824 4.944 4.120 0.000 0.000 0.305 9 V C -0.703 175.270 176.094 -0.201 0.000 1.043 9 V CA -0.066 62.157 62.300 -0.128 0.000 0.888 9 V CB 1.942 33.646 31.823 -0.198 0.000 0.995 9 V HN 0.703 nan 8.190 nan 0.000 0.429 10 T N 5.246 119.623 114.554 -0.294 0.000 2.881 10 T HA 0.845 5.195 4.350 0.000 0.000 0.290 10 T C -0.382 174.211 174.700 -0.178 0.000 1.000 10 T CA -0.010 61.985 62.100 -0.176 0.000 0.978 10 T CB 1.523 70.340 68.868 -0.085 0.000 0.997 10 T HN 1.433 nan 8.240 nan 0.000 0.443 11 A N 2.160 124.959 122.820 -0.035 0.000 2.330 11 A HA 0.833 5.153 4.320 0.000 0.000 0.313 11 A C -0.651 177.012 177.584 0.131 0.000 1.124 11 A CA -0.863 51.255 52.037 0.134 0.000 0.774 11 A CB 1.329 20.476 19.000 0.245 0.000 1.198 11 A HN 0.949 nan 8.150 nan 0.000 0.465 12 V N 3.509 123.496 119.914 0.121 0.000 2.482 12 V HA 0.669 4.789 4.120 0.000 0.000 0.295 12 V C 0.142 176.301 176.094 0.108 0.000 1.026 12 V CA 0.125 62.487 62.300 0.103 0.000 0.856 12 V CB 1.372 33.227 31.823 0.053 0.000 1.001 12 V HN 1.432 nan 8.190 nan 0.000 0.424 13 S N 6.332 122.110 115.700 0.130 0.000 2.584 13 S HA 0.594 5.064 4.470 0.000 0.000 0.270 13 S C 0.140 174.794 174.600 0.089 0.000 1.346 13 S CA -0.275 57.996 58.200 0.117 0.000 1.018 13 S CB 0.697 63.983 63.200 0.143 0.000 0.899 13 S HN 1.281 nan 8.310 nan 0.000 0.542 14 R N -0.700 119.844 120.500 0.073 0.000 2.924 14 R HA 0.346 4.686 4.340 0.000 0.000 0.233 14 R C -3.442 172.887 176.300 0.048 0.000 1.685 14 R CA -1.453 54.679 56.100 0.052 0.000 1.462 14 R CB -0.362 29.960 30.300 0.038 0.000 1.542 14 R HN 0.347 nan 8.270 nan 0.000 0.667 15 P HA -0.000 nan 4.420 nan 0.000 0.263 15 P C 1.011 178.331 177.300 0.033 0.000 1.175 15 P CA 1.970 65.098 63.100 0.046 0.000 0.761 15 P CB 0.827 32.559 31.700 0.054 0.000 0.794 16 G N 2.153 110.969 108.800 0.027 0.000 2.253 16 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 16 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 16 G C 0.428 175.339 174.900 0.018 0.000 0.998 16 G CA 0.169 45.281 45.100 0.020 0.000 0.621 16 G HN 0.507 nan 8.290 nan 0.000 0.524 17 L N 0.543 121.779 121.223 0.021 0.000 3.122 17 L HA 0.570 4.910 4.340 0.000 0.000 0.274 17 L C 1.414 178.296 176.870 0.021 0.000 1.222 17 L CA 0.254 55.105 54.840 0.018 0.000 1.028 17 L CB 0.282 42.351 42.059 0.017 0.000 1.386 17 L HN 1.171 nan 8.230 nan 0.000 0.578 18 G N 0.289 109.103 108.800 0.024 0.000 2.545 18 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 18 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 18 G C -0.536 174.385 174.900 0.035 0.000 1.314 18 G CA -0.835 44.281 45.100 0.026 0.000 0.906 18 G HN 0.068 nan 8.290 nan 0.000 0.563 19 E N 1.389 121.612 120.200 0.039 0.000 2.392 19 E HA 0.382 4.732 4.350 0.000 0.000 0.259 19 E C -1.921 174.719 176.600 0.066 0.000 1.108 19 E CA -1.104 55.326 56.400 0.051 0.000 0.916 19 E CB 0.065 29.796 29.700 0.052 0.000 0.989 19 E HN 0.284 nan 8.360 nan 0.000 0.432 20 P HA 0.003 nan 4.420 nan 0.000 0.267 20 P C -0.151 177.222 177.300 0.123 0.000 1.200 20 P CA 0.262 63.426 63.100 0.107 0.000 0.772 20 P CB 0.443 32.224 31.700 0.136 0.000 0.855 21 R N 2.390 122.957 120.500 0.111 0.000 2.340 21 R HA 0.301 4.641 4.340 0.000 0.000 0.300 21 R C -1.218 175.189 176.300 0.177 0.000 1.069 21 R CA -0.341 55.826 56.100 0.111 0.000 0.984 21 R CB 0.093 30.424 30.300 0.051 0.000 1.003 21 R HN 0.468 nan 8.270 nan 0.000 0.459 22 Y N 4.998 125.340 120.300 0.069 0.000 2.409 22 Y HA 0.455 5.005 4.550 0.000 0.000 0.343 22 Y C -1.116 174.858 175.900 0.122 0.000 0.973 22 Y CA -0.846 57.310 58.100 0.093 0.000 1.064 22 Y CB 1.624 40.181 38.460 0.162 0.000 1.207 22 Y HN 0.513 nan 8.280 nan 0.000 0.452 23 M N 5.269 124.525 119.600 -0.572 0.000 2.386 23 M HA 0.381 4.861 4.480 0.000 0.000 0.293 23 M C -1.539 174.471 176.300 -0.484 0.000 1.120 23 M CA -0.592 54.495 55.300 -0.356 0.000 0.909 23 M CB 2.746 35.233 32.600 -0.189 0.000 1.661 23 M HN 0.639 nan 8.290 nan 0.000 0.452 24 E N 2.193 122.279 120.200 -0.190 0.000 2.210 24 E HA 0.625 4.975 4.350 0.000 0.000 0.266 24 E C -1.408 175.203 176.600 0.019 0.000 0.883 24 E CA -0.790 55.587 56.400 -0.037 0.000 0.761 24 E CB 3.096 32.861 29.700 0.108 0.000 1.156 24 E HN 0.336 nan 8.360 nan 0.000 0.412 25 V N 1.859 121.859 119.914 0.142 0.000 2.482 25 V HA 0.540 4.660 4.120 0.000 0.000 0.295 25 V C 0.248 176.452 176.094 0.184 0.000 1.026 25 V CA -0.894 61.458 62.300 0.085 0.000 0.856 25 V CB 1.769 33.644 31.823 0.087 0.000 1.001 25 V HN 0.768 nan 8.190 nan 0.000 0.424 26 G N 2.945 111.684 108.800 -0.101 0.000 2.371 26 G HA2 0.670 4.630 3.960 0.000 0.000 0.326 26 G HA3 0.670 4.630 3.960 0.000 0.000 0.326 26 G C -1.678 173.201 174.900 -0.036 0.000 1.127 26 G CA -0.366 44.565 45.100 -0.283 0.000 0.885 26 G HN 0.489 nan 8.290 nan 0.000 0.477 27 Y N 0.304 120.797 120.300 0.322 0.000 2.442 27 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 27 Y C -0.114 175.961 175.900 0.291 0.000 0.976 27 Y CA -0.764 57.587 58.100 0.419 0.000 1.040 27 Y CB 2.796 41.478 38.460 0.370 0.000 1.228 27 Y HN 0.364 nan 8.280 nan 0.000 0.451 28 V N 3.843 123.949 119.914 0.319 0.000 2.370 28 V HA 0.174 4.294 4.120 0.000 0.000 0.279 28 V C -0.850 175.442 176.094 0.329 0.000 1.029 28 V CA -1.281 61.120 62.300 0.169 0.000 0.870 28 V CB 0.975 32.770 31.823 -0.048 0.000 0.984 28 V HN 0.842 nan 8.190 nan 0.000 0.451 29 D N 5.058 125.645 120.400 0.312 0.000 4.267 29 D HA -0.212 4.429 4.640 0.000 0.000 0.190 29 D C 0.636 177.174 176.300 0.397 0.000 1.151 29 D CA 1.131 55.315 54.000 0.307 0.000 0.948 29 D CB -0.367 40.620 40.800 0.312 0.000 0.951 29 D HN 0.872 nan 8.370 nan 0.000 0.510 30 D N -1.742 118.868 120.400 0.350 0.000 3.006 30 D HA -0.209 4.431 4.640 0.000 0.000 0.208 30 D C 0.596 177.351 176.300 0.759 0.000 1.116 30 D CA 2.049 56.309 54.000 0.434 0.000 0.998 30 D CB -1.394 39.527 40.800 0.200 0.000 1.124 30 D HN 0.666 nan 8.370 nan 0.000 0.413 31 T N -1.268 113.716 114.554 0.717 0.000 2.786 31 T HA 0.404 4.754 4.350 0.000 0.000 0.283 31 T C -0.317 174.644 174.700 0.436 0.000 0.992 31 T CA -0.685 61.758 62.100 0.571 0.000 0.954 31 T CB 2.124 71.250 68.868 0.431 0.000 0.934 31 T HN 0.096 nan 8.240 nan 0.000 0.440 32 E N 3.377 123.666 120.200 0.148 0.000 2.480 32 E HA 0.175 4.525 4.350 0.000 0.000 0.258 32 E C -0.037 176.556 176.600 -0.012 0.000 0.984 32 E CA -0.053 56.173 56.400 -0.289 0.000 0.930 32 E CB 0.233 29.720 29.700 -0.354 0.000 0.936 32 E HN 0.768 nan 8.360 nan 0.000 0.466 33 F N 3.981 123.775 119.950 -0.260 0.000 2.819 33 F HA 0.235 4.762 4.527 -0.000 0.000 0.325 33 F C -0.542 175.130 175.800 -0.214 0.000 1.041 33 F CA -0.204 57.613 58.000 -0.304 0.000 1.184 33 F CB 0.274 39.081 39.000 -0.322 0.000 1.019 33 F HN 0.135 nan 8.300 nan 0.000 0.590 34 V N -0.405 119.054 119.914 -0.759 0.000 3.188 34 V HA 0.772 4.892 4.120 0.000 0.000 0.305 34 V C -1.072 174.792 176.094 -0.383 0.000 1.232 34 V CA -1.147 60.866 62.300 -0.478 0.000 1.043 34 V CB 1.902 33.505 31.823 -0.367 0.000 1.068 34 V HN 0.514 nan 8.190 nan 0.000 0.439 35 R N 1.529 121.795 120.500 -0.390 0.000 2.604 35 R HA 0.665 5.005 4.340 0.000 0.000 0.261 35 R C -2.684 173.325 176.300 -0.486 0.000 1.080 35 R CA -0.511 55.353 56.100 -0.392 0.000 0.917 35 R CB 2.271 32.410 30.300 -0.267 0.000 1.252 35 R HN 0.941 nan 8.270 nan 0.000 0.456 36 F N 2.984 122.593 119.950 -0.569 0.000 2.547 36 F HA 0.491 5.018 4.527 0.000 0.000 0.316 36 F C -1.475 174.208 175.800 -0.195 0.000 1.121 36 F CA -0.480 57.297 58.000 -0.372 0.000 0.911 36 F CB 1.987 40.800 39.000 -0.310 0.000 1.179 36 F HN 0.541 nan 8.300 nan 0.000 0.443 37 D N 2.543 122.503 120.400 -0.734 0.000 2.855 37 D HA 0.180 4.820 4.640 0.000 0.000 0.241 37 D C 0.334 176.276 176.300 -0.597 0.000 1.277 37 D CA -0.052 53.673 54.000 -0.460 0.000 0.918 37 D CB 2.112 42.740 40.800 -0.287 0.000 1.462 37 D HN 0.483 nan 8.370 nan 0.000 0.559 38 S N 2.442 117.969 115.700 -0.288 0.000 2.447 38 S HA -0.123 4.347 4.470 0.000 0.000 0.233 38 S C 0.911 175.449 174.600 -0.103 0.000 1.006 38 S CA 0.764 58.890 58.200 -0.124 0.000 0.957 38 S CB 0.041 63.343 63.200 0.169 0.000 0.773 38 S HN 0.373 nan 8.310 nan 0.000 0.507 39 D N 2.079 122.416 120.400 -0.105 0.000 2.349 39 D HA 0.437 5.077 4.640 0.000 0.000 0.224 39 D C 0.882 177.119 176.300 -0.105 0.000 1.029 39 D CA 0.503 54.455 54.000 -0.079 0.000 0.879 39 D CB 0.066 40.831 40.800 -0.058 0.000 0.906 39 D HN 0.621 nan 8.370 nan 0.000 0.528 40 A N 0.426 123.150 122.820 -0.160 0.000 2.366 40 A HA 0.084 4.404 4.320 0.000 0.000 0.250 40 A C 1.374 178.892 177.584 -0.110 0.000 1.099 40 A CA -0.189 51.759 52.037 -0.149 0.000 0.794 40 A CB 0.451 19.328 19.000 -0.205 0.000 1.056 40 A HN 0.052 nan 8.150 nan 0.000 0.499 41 E N 0.442 120.588 120.200 -0.089 0.000 2.012 41 E HA -0.169 4.181 4.350 0.000 0.000 0.197 41 E C 0.579 177.146 176.600 -0.054 0.000 1.007 41 E CA 1.338 57.701 56.400 -0.062 0.000 0.816 41 E CB -0.015 29.652 29.700 -0.055 0.000 0.762 41 E HN 0.663 nan 8.360 nan 0.000 0.451 42 N N 1.037 119.701 118.700 -0.060 0.000 2.511 42 N HA 0.115 4.855 4.740 0.000 0.000 0.249 42 N C -2.719 172.745 175.510 -0.077 0.000 0.971 42 N CA -1.821 51.203 53.050 -0.043 0.000 0.938 42 N CB 1.134 39.608 38.487 -0.022 0.000 1.131 42 N HN -0.154 nan 8.380 nan 0.000 0.505 43 P HA 0.165 nan 4.420 nan 0.000 0.269 43 P C -0.764 176.504 177.300 -0.054 0.000 1.263 43 P CA 0.084 63.032 63.100 -0.253 0.000 0.813 43 P CB 0.171 31.705 31.700 -0.277 0.000 0.868 44 R N 1.949 122.419 120.500 -0.051 0.000 2.808 44 R HA 0.463 4.803 4.340 0.000 0.000 0.272 44 R C -1.010 175.498 176.300 0.347 0.000 0.995 44 R CA -1.091 55.171 56.100 0.269 0.000 0.917 44 R CB 0.536 30.938 30.300 0.171 0.000 1.217 44 R HN 0.040 nan 8.270 nan 0.000 0.471 45 Y N 1.296 121.872 120.300 0.460 0.000 2.620 45 Y HA 0.073 4.623 4.550 -0.000 0.000 0.330 45 Y C -0.061 175.967 175.900 0.213 0.000 1.186 45 Y CA 1.258 59.605 58.100 0.412 0.000 1.467 45 Y CB 0.776 39.501 38.460 0.441 0.000 1.262 45 Y HN 0.544 nan 8.280 nan 0.000 0.550 46 E N 6.133 126.359 120.200 0.044 0.000 2.340 46 E HA 0.323 4.673 4.350 0.000 0.000 0.273 46 E C -2.707 173.724 176.600 -0.281 0.000 0.891 46 E CA -2.413 53.798 56.400 -0.316 0.000 0.757 46 E CB 2.095 31.633 29.700 -0.270 0.000 1.231 46 E HN 0.288 nan 8.360 nan 0.000 0.439 47 P HA 0.175 nan 4.420 nan 0.000 0.279 47 P C -0.242 176.923 177.300 -0.225 0.000 1.239 47 P CA -0.361 62.621 63.100 -0.195 0.000 0.789 47 P CB 1.080 32.647 31.700 -0.221 0.000 0.933 48 R N 0.741 121.108 120.500 -0.222 0.000 2.509 48 R HA 0.476 4.816 4.340 0.000 0.000 0.297 48 R C 0.289 176.458 176.300 -0.218 0.000 0.951 48 R CA -0.216 55.756 56.100 -0.213 0.000 1.103 48 R CB 0.572 30.742 30.300 -0.216 0.000 1.283 48 R HN 0.537 nan 8.270 nan 0.000 0.534 49 A N 0.477 123.097 122.820 -0.334 0.000 2.435 49 A HA 0.496 4.816 4.320 0.000 0.000 0.304 49 A C 0.784 178.099 177.584 -0.449 0.000 1.064 49 A CA -0.655 51.121 52.037 -0.434 0.000 0.727 49 A CB 1.994 20.537 19.000 -0.762 0.000 1.284 49 A HN 0.076 nan 8.150 nan 0.000 0.415 50 R N 1.321 121.681 120.500 -0.233 0.000 2.105 50 R HA -0.142 4.198 4.340 0.000 0.000 0.239 50 R C 1.586 177.871 176.300 -0.026 0.000 1.135 50 R CA 2.742 58.791 56.100 -0.085 0.000 0.967 50 R CB -0.212 30.102 30.300 0.022 0.000 0.861 50 R HN 0.937 nan 8.270 nan 0.000 0.442 51 W N -0.991 120.352 121.300 0.071 0.000 2.421 51 W HA -0.109 4.551 4.660 -0.000 0.000 0.270 51 W C 0.888 177.482 176.519 0.125 0.000 1.233 51 W CA 0.128 57.522 57.345 0.081 0.000 1.226 51 W CB -0.636 28.862 29.460 0.062 0.000 1.121 51 W HN 0.081 nan 8.180 nan 0.000 0.579 52 M N 1.467 120.992 119.600 -0.125 0.000 2.557 52 M HA -0.078 4.402 4.480 0.000 0.000 0.259 52 M C 1.721 178.168 176.300 0.245 0.000 1.086 52 M CA 0.847 56.184 55.300 0.060 0.000 1.096 52 M CB -1.182 31.413 32.600 -0.008 0.000 1.424 52 M HN 0.173 nan 8.290 nan 0.000 0.488 53 E N 0.502 120.798 120.200 0.161 0.000 2.197 53 E HA -0.284 4.066 4.350 0.000 0.000 0.205 53 E C 1.682 178.403 176.600 0.203 0.000 1.029 53 E CA 1.608 58.109 56.400 0.169 0.000 0.828 53 E CB -0.030 29.740 29.700 0.116 0.000 0.737 53 E HN 0.611 nan 8.360 nan 0.000 0.464 54 Q N 0.054 119.974 119.800 0.200 0.000 2.436 54 Q HA -0.042 4.298 4.340 0.000 0.000 0.209 54 Q C -0.085 176.004 176.000 0.150 0.000 0.965 54 Q CA 0.364 56.269 55.803 0.170 0.000 0.910 54 Q CB 0.297 29.141 28.738 0.177 0.000 0.980 54 Q HN 0.131 nan 8.270 nan 0.000 0.491 55 E N 0.699 120.980 120.200 0.135 0.000 2.289 55 E HA 0.200 4.550 4.350 0.000 0.000 0.278 55 E C 0.159 176.859 176.600 0.166 0.000 1.032 55 E CA -0.028 56.380 56.400 0.012 0.000 0.854 55 E CB 1.072 30.468 29.700 -0.507 0.000 1.046 55 E HN 0.204 nan 8.360 nan 0.000 0.409 56 G N 2.889 111.779 108.800 0.150 0.000 2.621 56 G HA2 0.151 4.111 3.960 0.000 0.000 0.271 56 G HA3 0.151 4.111 3.960 0.000 0.000 0.271 56 G C -1.416 173.651 174.900 0.279 0.000 1.236 56 G CA -0.879 44.345 45.100 0.207 0.000 0.958 56 G HN 0.305 nan 8.290 nan 0.000 0.512 57 P HA -0.129 nan 4.420 nan 0.000 0.218 57 P C 1.398 178.849 177.300 0.251 0.000 1.148 57 P CA 1.610 64.906 63.100 0.328 0.000 0.822 57 P CB 0.077 31.903 31.700 0.211 0.000 0.784 58 E N -1.072 119.227 120.200 0.165 0.000 2.150 58 E HA -0.233 4.117 4.350 0.000 0.000 0.193 58 E C 2.111 178.739 176.600 0.048 0.000 0.985 58 E CA 0.496 56.958 56.400 0.103 0.000 0.814 58 E CB -1.237 28.516 29.700 0.087 0.000 0.752 58 E HN 0.172 nan 8.360 nan 0.000 0.466 59 Y N 0.641 120.871 120.300 -0.118 0.000 2.097 59 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 59 Y C 1.597 177.272 175.900 -0.375 0.000 1.152 59 Y CA 2.201 60.096 58.100 -0.342 0.000 1.136 59 Y CB -0.394 37.725 38.460 -0.568 0.000 0.975 59 Y HN 0.074 nan 8.280 nan 0.000 0.498 60 W N 0.199 121.632 121.300 0.221 0.000 2.402 60 W HA -0.111 4.549 4.660 0.000 0.000 0.286 60 W C 2.408 178.944 176.519 0.028 0.000 1.221 60 W CA 1.048 58.481 57.345 0.147 0.000 1.257 60 W CB -0.349 29.230 29.460 0.197 0.000 1.120 60 W HN 0.108 nan 8.180 nan 0.000 0.551 61 E N 0.865 121.178 120.200 0.187 0.000 2.046 61 E HA -0.141 4.209 4.350 0.000 0.000 0.190 61 E C 2.030 178.611 176.600 -0.032 0.000 0.982 61 E CA 1.377 57.831 56.400 0.091 0.000 0.800 61 E CB -0.163 29.586 29.700 0.081 0.000 0.756 61 E HN 0.105 nan 8.360 nan 0.000 0.449 62 R N 0.101 120.523 120.500 -0.131 0.000 2.070 62 R HA -0.099 4.241 4.340 0.000 0.000 0.233 62 R C 2.269 178.368 176.300 -0.335 0.000 1.137 62 R CA 1.566 57.532 56.100 -0.223 0.000 0.945 62 R CB -0.178 29.955 30.300 -0.279 0.000 0.845 62 R HN 0.163 nan 8.270 nan 0.000 0.430 63 E N -0.171 119.715 120.200 -0.522 0.000 2.106 63 E HA -0.118 4.232 4.350 0.000 0.000 0.192 63 E C 2.033 178.344 176.600 -0.481 0.000 0.984 63 E CA 1.365 57.305 56.400 -0.767 0.000 0.806 63 E CB -0.315 28.621 29.700 -1.272 0.000 0.750 63 E HN 0.307 nan 8.360 nan 0.000 0.458 64 T N 1.511 115.995 114.554 -0.116 0.000 2.684 64 T HA -0.177 4.173 4.350 0.000 0.000 0.267 64 T C 1.874 176.538 174.700 -0.059 0.000 1.036 64 T CA 1.497 63.655 62.100 0.097 0.000 1.148 64 T CB -0.108 68.895 68.868 0.225 0.000 0.863 64 T HN 0.026 nan 8.240 nan 0.000 0.436 65 Q N 0.861 120.610 119.800 -0.086 0.000 2.119 65 Q HA -0.013 4.327 4.340 0.000 0.000 0.201 65 Q C 2.245 178.155 176.000 -0.151 0.000 0.972 65 Q CA 1.188 56.936 55.803 -0.091 0.000 0.847 65 Q CB -0.199 28.494 28.738 -0.074 0.000 0.903 65 Q HN 0.607 nan 8.270 nan 0.000 0.433 66 K N -0.729 119.543 120.400 -0.214 0.000 2.167 66 K HA 0.058 4.378 4.320 0.000 0.000 0.203 66 K C 1.855 178.317 176.600 -0.231 0.000 1.052 66 K CA 1.118 57.271 56.287 -0.224 0.000 0.956 66 K CB -0.123 32.216 32.500 -0.268 0.000 0.735 66 K HN 0.093 nan 8.250 nan 0.000 0.451 67 A N 1.975 124.616 122.820 -0.298 0.000 1.933 67 A HA -0.118 4.202 4.320 0.000 0.000 0.218 67 A C 1.958 179.274 177.584 -0.448 0.000 1.175 67 A CA 1.472 53.281 52.037 -0.381 0.000 0.628 67 A CB -0.307 18.242 19.000 -0.752 0.000 0.814 67 A HN 0.372 nan 8.150 nan 0.000 0.444 68 K N -0.856 119.335 120.400 -0.350 0.000 2.103 68 K HA -0.041 4.279 4.320 0.000 0.000 0.204 68 K C 2.163 178.671 176.600 -0.154 0.000 1.052 68 K CA 0.878 57.062 56.287 -0.172 0.000 0.945 68 K CB -0.375 32.100 32.500 -0.041 0.000 0.722 68 K HN 0.454 nan 8.250 nan 0.000 0.443 69 G N 1.727 110.437 108.800 -0.150 0.000 2.421 69 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 69 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 69 G C 1.321 176.128 174.900 -0.155 0.000 1.171 69 G CA 0.858 45.878 45.100 -0.132 0.000 0.775 69 G HN 0.195 nan 8.290 nan 0.000 0.543 70 N N 0.537 119.139 118.700 -0.165 0.000 2.069 70 N HA -0.101 4.639 4.740 0.000 0.000 0.191 70 N C 2.019 177.367 175.510 -0.269 0.000 1.031 70 N CA 1.295 54.286 53.050 -0.097 0.000 0.852 70 N CB -0.499 38.044 38.487 0.095 0.000 1.018 70 N HN 0.615 nan 8.380 nan 0.000 0.423 71 E N 0.537 120.324 120.200 -0.689 0.000 2.065 71 E HA -0.245 4.105 4.350 0.000 0.000 0.201 71 E C 1.496 177.933 176.600 -0.272 0.000 1.016 71 E CA 1.247 57.146 56.400 -0.835 0.000 0.818 71 E CB 0.132 29.573 29.700 -0.433 0.000 0.749 71 E HN 0.271 nan 8.360 nan 0.000 0.453 72 Q N -0.053 119.646 119.800 -0.169 0.000 2.119 72 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 72 Q C 2.404 178.353 176.000 -0.084 0.000 0.972 72 Q CA 1.530 57.280 55.803 -0.088 0.000 0.847 72 Q CB -0.309 28.385 28.738 -0.073 0.000 0.903 72 Q HN 0.348 nan 8.270 nan 0.000 0.433 73 S N -0.402 115.223 115.700 -0.126 0.000 2.402 73 S HA -0.073 4.397 4.470 0.000 0.000 0.229 73 S C 1.773 176.248 174.600 -0.208 0.000 1.021 73 S CA 0.540 58.632 58.200 -0.180 0.000 0.974 73 S CB -0.316 62.739 63.200 -0.242 0.000 0.800 73 S HN 0.217 nan 8.310 nan 0.000 0.484 74 F N 1.811 121.722 119.950 -0.065 0.000 2.325 74 F HA 0.326 4.853 4.527 0.000 0.000 0.299 74 F C 2.660 178.466 175.800 0.011 0.000 1.090 74 F CA 0.676 58.687 58.000 0.018 0.000 1.392 74 F CB -0.300 38.756 39.000 0.092 0.000 1.053 74 F HN 0.178 nan 8.300 nan 0.000 0.521 75 R N 0.137 120.712 120.500 0.125 0.000 2.075 75 R HA -0.114 4.226 4.340 0.000 0.000 0.232 75 R C 2.114 178.424 176.300 0.018 0.000 1.126 75 R CA 1.396 57.540 56.100 0.073 0.000 0.963 75 R CB -0.472 29.849 30.300 0.034 0.000 0.858 75 R HN 0.132 nan 8.270 nan 0.000 0.435 76 V N 1.760 121.659 119.914 -0.025 0.000 2.295 76 V HA -0.264 3.856 4.120 0.000 0.000 0.246 76 V C 1.700 177.735 176.094 -0.099 0.000 1.049 76 V CA 2.116 64.376 62.300 -0.066 0.000 1.024 76 V CB -0.503 31.270 31.823 -0.083 0.000 0.648 76 V HN 0.391 nan 8.190 nan 0.000 0.447 77 D N 0.192 120.535 120.400 -0.094 0.000 2.116 77 D HA -0.182 4.458 4.640 0.000 0.000 0.193 77 D C 2.141 178.353 176.300 -0.146 0.000 0.998 77 D CA 1.361 55.279 54.000 -0.136 0.000 0.836 77 D CB -0.381 40.380 40.800 -0.066 0.000 0.951 77 D HN 0.350 nan 8.370 nan 0.000 0.449 78 L N 0.330 121.540 121.223 -0.021 0.000 2.042 78 L HA -0.170 4.170 4.340 0.000 0.000 0.210 78 L C 2.714 179.530 176.870 -0.090 0.000 1.076 78 L CA 1.126 55.965 54.840 -0.001 0.000 0.749 78 L CB -0.321 41.797 42.059 0.098 0.000 0.893 78 L HN -0.016 nan 8.230 nan 0.000 0.432 79 R N -0.453 119.990 120.500 -0.095 0.000 2.066 79 R HA -0.143 4.197 4.340 0.000 0.000 0.232 79 R C 2.255 178.430 176.300 -0.209 0.000 1.131 79 R CA 1.963 57.992 56.100 -0.118 0.000 0.955 79 R CB -0.306 29.942 30.300 -0.087 0.000 0.851 79 R HN 0.281 nan 8.270 nan 0.000 0.432 80 T N 1.442 115.820 114.554 -0.293 0.000 2.759 80 T HA -0.127 4.223 4.350 0.000 0.000 0.269 80 T C 1.573 175.821 174.700 -0.754 0.000 1.042 80 T CA 0.986 62.784 62.100 -0.504 0.000 1.140 80 T CB -0.070 68.473 68.868 -0.541 0.000 0.864 80 T HN 0.059 nan 8.240 nan 0.000 0.455 81 L N 0.506 121.365 121.223 -0.607 0.000 2.240 81 L HA 0.188 4.528 4.340 0.000 0.000 0.211 81 L C 2.175 178.913 176.870 -0.219 0.000 1.106 81 L CA 1.012 55.511 54.840 -0.568 0.000 0.793 81 L CB -0.823 40.758 42.059 -0.796 0.000 0.927 81 L HN 0.275 nan 8.230 nan 0.000 0.446 82 L N -1.072 120.043 121.223 -0.180 0.000 2.042 82 L HA -0.192 4.148 4.340 0.000 0.000 0.210 82 L C 2.484 179.338 176.870 -0.026 0.000 1.076 82 L CA 1.529 56.326 54.840 -0.072 0.000 0.749 82 L CB -1.234 40.765 42.059 -0.100 0.000 0.893 82 L HN 0.412 nan 8.230 nan 0.000 0.432 83 G N -1.185 107.553 108.800 -0.103 0.000 2.418 83 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 83 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 83 G C 1.335 176.270 174.900 0.058 0.000 1.158 83 G CA 0.403 45.478 45.100 -0.040 0.000 0.771 83 G HN 0.210 nan 8.290 nan 0.000 0.545 84 Y N -0.283 119.928 120.300 -0.149 0.000 2.224 84 Y HA -0.003 4.547 4.550 0.000 0.000 0.289 84 Y C 2.042 177.744 175.900 -0.330 0.000 1.146 84 Y CA 0.021 57.950 58.100 -0.284 0.000 1.182 84 Y CB -0.746 37.450 38.460 -0.440 0.000 0.983 84 Y HN 0.300 nan 8.280 nan 0.000 0.524 85 Y N -0.081 120.316 120.300 0.162 0.000 2.468 85 Y HA 0.132 4.682 4.550 0.000 0.000 0.268 85 Y C 0.332 176.295 175.900 0.105 0.000 1.177 85 Y CA -0.598 57.592 58.100 0.150 0.000 1.265 85 Y CB -0.981 37.613 38.460 0.224 0.000 1.103 85 Y HN 0.172 nan 8.280 nan 0.000 0.522 86 N N 0.783 119.582 118.700 0.166 0.000 2.725 86 N HA -0.247 4.493 4.740 0.000 0.000 0.251 86 N C -0.602 174.981 175.510 0.122 0.000 1.031 86 N CA 0.301 53.418 53.050 0.112 0.000 0.720 86 N CB -0.947 37.594 38.487 0.090 0.000 0.930 86 N HN 0.496 nan 8.380 nan 0.000 0.543 87 Q N -0.066 119.810 119.800 0.126 0.000 2.215 87 Q HA 0.492 4.832 4.340 0.000 0.000 0.256 87 Q C 0.089 176.130 176.000 0.068 0.000 0.972 87 Q CA -0.689 55.184 55.803 0.117 0.000 0.889 87 Q CB 1.604 30.419 28.738 0.127 0.000 1.281 87 Q HN 0.250 nan 8.270 nan 0.000 0.456 88 S N 0.226 115.978 115.700 0.086 0.000 2.579 88 S HA 0.031 4.501 4.470 0.000 0.000 0.275 88 S C 0.702 175.338 174.600 0.061 0.000 1.345 88 S CA -0.065 58.177 58.200 0.070 0.000 1.031 88 S CB 0.511 63.761 63.200 0.082 0.000 0.892 88 S HN 0.533 nan 8.310 nan 0.000 0.529 89 K N 2.626 123.052 120.400 0.044 0.000 2.366 89 K HA 0.029 4.349 4.320 0.000 0.000 0.198 89 K C 1.973 178.610 176.600 0.061 0.000 1.044 89 K CA 0.782 57.092 56.287 0.038 0.000 0.973 89 K CB -0.296 32.218 32.500 0.023 0.000 0.767 89 K HN 0.764 nan 8.250 nan 0.000 0.475 90 G N 1.406 110.247 108.800 0.069 0.000 2.484 90 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 90 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 90 G C 0.660 175.612 174.900 0.087 0.000 1.130 90 G CA 0.274 45.414 45.100 0.066 0.000 0.784 90 G HN 0.299 nan 8.290 nan 0.000 0.543 91 G N -0.363 108.525 108.800 0.147 0.000 2.476 91 G HA2 0.412 4.372 3.960 0.000 0.000 0.286 91 G HA3 0.412 4.372 3.960 0.000 0.000 0.286 91 G C -0.285 174.741 174.900 0.210 0.000 1.177 91 G CA -0.046 45.141 45.100 0.144 0.000 0.870 91 G HN 0.174 nan 8.290 nan 0.000 0.528 92 S N -0.001 115.724 115.700 0.042 0.000 2.545 92 S HA 0.461 4.931 4.470 0.000 0.000 0.275 92 S C -0.312 174.223 174.600 -0.109 0.000 1.299 92 S CA -0.585 57.643 58.200 0.047 0.000 1.048 92 S CB 0.080 63.268 63.200 -0.021 0.000 0.938 92 S HN 0.579 nan 8.310 nan 0.000 0.496 93 H N 1.430 120.498 119.070 -0.003 0.000 2.946 93 H HA 0.426 4.982 4.556 0.000 0.000 0.365 93 H C -0.942 174.385 175.328 -0.001 0.000 1.197 93 H CA -0.829 55.183 56.048 -0.059 0.000 1.131 93 H CB 2.092 31.848 29.762 -0.010 0.000 1.849 93 H HN 0.478 nan 8.280 nan 0.000 0.555 94 T N 2.443 117.028 114.554 0.051 0.000 2.879 94 T HA 0.410 4.760 4.350 0.000 0.000 0.290 94 T C 0.145 174.963 174.700 0.197 0.000 0.993 94 T CA -0.584 61.569 62.100 0.087 0.000 0.975 94 T CB 0.956 69.827 68.868 0.004 0.000 0.981 94 T HN 0.276 nan 8.240 nan 0.000 0.439 95 I N 3.145 123.868 120.570 0.256 0.000 2.377 95 I HA 0.406 4.576 4.170 0.000 0.000 0.293 95 I C 0.099 176.314 176.117 0.163 0.000 0.987 95 I CA -0.694 60.787 61.300 0.301 0.000 1.185 95 I CB 1.585 39.824 38.000 0.399 0.000 1.341 95 I HN 0.423 nan 8.210 nan 0.000 0.455 96 Q N 4.763 124.669 119.800 0.176 0.000 2.365 96 Q HA 0.742 5.082 4.340 0.000 0.000 0.269 96 Q C -1.432 174.616 176.000 0.081 0.000 1.061 96 Q CA -0.816 55.044 55.803 0.096 0.000 0.816 96 Q CB 3.437 32.241 28.738 0.110 0.000 1.325 96 Q HN 0.401 nan 8.270 nan 0.000 0.446 97 V N 2.287 122.186 119.914 -0.025 0.000 2.760 97 V HA 0.518 4.638 4.120 0.000 0.000 0.309 97 V C -1.139 174.910 176.094 -0.074 0.000 1.077 97 V CA -0.865 61.355 62.300 -0.135 0.000 0.910 97 V CB 1.933 33.584 31.823 -0.285 0.000 1.008 97 V HN 0.700 nan 8.190 nan 0.000 0.424 98 I N 3.104 123.622 120.570 -0.087 0.000 2.389 98 I HA 0.799 4.969 4.170 0.000 0.000 0.288 98 I C -0.302 175.827 176.117 0.019 0.000 0.999 98 I CA 0.405 61.607 61.300 -0.163 0.000 1.129 98 I CB 1.760 39.578 38.000 -0.303 0.000 1.288 98 I HN 0.633 nan 8.210 nan 0.000 0.444 99 S N 4.993 120.762 115.700 0.115 0.000 2.594 99 S HA 0.985 5.455 4.470 0.000 0.000 0.296 99 S C -0.510 174.339 174.600 0.415 0.000 1.124 99 S CA 0.243 58.604 58.200 0.268 0.000 1.011 99 S CB 0.870 64.171 63.200 0.168 0.000 1.016 99 S HN 1.343 nan 8.310 nan 0.000 0.485 100 G N 1.496 110.526 108.800 0.382 0.000 2.315 100 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 100 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 100 G C -1.087 173.637 174.900 -0.293 0.000 1.300 100 G CA 0.042 45.294 45.100 0.254 0.000 0.843 100 G HN 1.670 nan 8.290 nan 0.000 0.527 101 c N -1.326 117.148 118.600 -0.211 0.000 2.783 101 c HA 0.886 5.456 4.570 0.000 0.000 0.312 101 c C -0.590 173.422 174.090 -0.129 0.000 1.182 101 c CA -0.979 55.163 56.329 -0.312 0.000 1.432 101 c CB 1.444 43.859 42.510 -0.158 0.000 1.933 101 c HN 0.975 nan 8.230 nan 0.000 0.473 102 E N 1.490 121.616 120.200 -0.123 0.000 2.145 102 E HA 0.567 4.917 4.350 0.000 0.000 0.270 102 E C -0.499 176.100 176.600 -0.002 0.000 0.906 102 E CA -0.438 55.975 56.400 0.022 0.000 0.761 102 E CB 1.837 31.590 29.700 0.089 0.000 1.116 102 E HN 0.885 nan 8.360 nan 0.000 0.408 103 V N 1.981 121.911 119.914 0.027 0.000 2.427 103 V HA 0.746 4.866 4.120 0.000 0.000 0.286 103 V C 0.607 176.711 176.094 0.016 0.000 1.034 103 V CA -0.395 61.914 62.300 0.015 0.000 0.893 103 V CB 1.210 33.047 31.823 0.024 0.000 0.982 103 V HN 0.659 nan 8.190 nan 0.000 0.452 104 G N 3.310 112.109 108.800 -0.002 0.000 2.683 104 G HA2 0.286 4.247 3.960 0.000 0.000 0.260 104 G HA3 0.286 4.247 3.960 0.000 0.000 0.260 104 G C 1.059 175.955 174.900 -0.005 0.000 1.238 104 G CA 0.087 45.179 45.100 -0.013 0.000 0.934 104 G HN 1.597 nan 8.290 nan 0.000 0.534 105 S N -0.658 115.030 115.700 -0.019 0.000 2.469 105 S HA -0.153 4.317 4.470 0.000 0.000 0.238 105 S C 1.467 176.069 174.600 0.004 0.000 0.998 105 S CA 1.570 59.767 58.200 -0.005 0.000 0.957 105 S CB -0.146 63.043 63.200 -0.019 0.000 0.764 105 S HN 0.710 nan 8.310 nan 0.000 0.514 106 D N 0.654 121.052 120.400 -0.003 0.000 2.340 106 D HA 0.184 4.824 4.640 0.000 0.000 0.220 106 D C 1.404 177.700 176.300 -0.007 0.000 1.039 106 D CA 0.614 54.610 54.000 -0.006 0.000 0.866 106 D CB -0.838 39.956 40.800 -0.011 0.000 0.913 106 D HN 0.573 nan 8.370 nan 0.000 0.523 107 G N 0.345 109.144 108.800 -0.001 0.000 2.148 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 107 G C 0.194 175.083 174.900 -0.019 0.000 0.981 107 G CA -0.055 45.040 45.100 -0.008 0.000 0.670 107 G HN 0.403 nan 8.290 nan 0.000 0.528 108 R N -0.875 119.615 120.500 -0.018 0.000 2.643 108 R HA 0.575 4.915 4.340 0.000 0.000 0.272 108 R C 0.014 176.297 176.300 -0.027 0.000 0.995 108 R CA -1.128 54.956 56.100 -0.026 0.000 1.032 108 R CB 1.377 31.663 30.300 -0.024 0.000 1.126 108 R HN 0.211 nan 8.270 nan 0.000 0.505 109 L N 2.734 123.935 121.223 -0.038 0.000 2.500 109 L HA -0.047 4.293 4.340 0.000 0.000 0.272 109 L C 0.874 177.722 176.870 -0.037 0.000 1.149 109 L CA 0.407 55.219 54.840 -0.047 0.000 0.897 109 L CB 0.338 42.359 42.059 -0.063 0.000 1.178 109 L HN 0.579 nan 8.230 nan 0.000 0.473 110 L N 4.727 125.932 121.223 -0.031 0.000 2.168 110 L HA 0.286 4.626 4.340 0.000 0.000 0.203 110 L C 0.684 177.545 176.870 -0.015 0.000 1.078 110 L CA 0.998 55.828 54.840 -0.017 0.000 0.780 110 L CB -0.140 41.916 42.059 -0.006 0.000 0.939 110 L HN 0.711 nan 8.230 nan 0.000 0.451 111 R N -1.174 119.308 120.500 -0.031 0.000 2.522 111 R HA 0.544 4.884 4.340 0.000 0.000 0.283 111 R C -0.911 175.277 176.300 -0.187 0.000 1.074 111 R CA -0.141 55.943 56.100 -0.028 0.000 0.925 111 R CB 1.456 31.810 30.300 0.090 0.000 1.205 111 R HN 0.210 nan 8.270 nan 0.000 0.436 112 G N 2.700 111.396 108.800 -0.173 0.000 2.388 112 G HA2 0.566 4.526 3.960 0.000 0.000 0.330 112 G HA3 0.566 4.526 3.960 0.000 0.000 0.330 112 G C -1.497 173.291 174.900 -0.185 0.000 1.142 112 G CA -0.354 44.575 45.100 -0.285 0.000 0.908 112 G HN 0.479 nan 8.290 nan 0.000 0.473 113 Y N -0.779 119.572 120.300 0.084 0.000 2.504 113 Y HA 0.749 5.299 4.550 0.000 0.000 0.344 113 Y C -0.493 175.485 175.900 0.129 0.000 1.023 113 Y CA -1.897 56.257 58.100 0.091 0.000 1.020 113 Y CB 2.230 40.731 38.460 0.070 0.000 1.282 113 Y HN 0.488 nan 8.280 nan 0.000 0.454 114 Q N 2.805 122.814 119.800 0.348 0.000 2.650 114 Q HA 0.369 4.709 4.340 0.000 0.000 0.239 114 Q C -1.828 174.416 176.000 0.407 0.000 0.893 114 Q CA -0.478 55.527 55.803 0.336 0.000 0.755 114 Q CB 1.277 30.245 28.738 0.382 0.000 1.349 114 Q HN 0.778 nan 8.270 nan 0.000 0.461 115 Q N 2.193 122.159 119.800 0.276 0.000 2.375 115 Q HA 0.528 4.868 4.340 0.000 0.000 0.271 115 Q C -1.142 175.005 176.000 0.246 0.000 1.074 115 Q CA -0.955 55.054 55.803 0.343 0.000 0.808 115 Q CB 1.949 30.837 28.738 0.250 0.000 1.327 115 Q HN 0.438 nan 8.270 nan 0.000 0.441 116 Y N 0.096 120.612 120.300 0.360 0.000 2.468 116 Y HA 0.757 5.308 4.550 0.000 0.000 0.342 116 Y C -0.340 175.771 175.900 0.350 0.000 1.021 116 Y CA -0.707 57.616 58.100 0.370 0.000 1.079 116 Y CB 2.592 41.329 38.460 0.460 0.000 1.226 116 Y HN 0.878 nan 8.280 nan 0.000 0.460 117 A N 1.897 124.986 122.820 0.448 0.000 2.454 117 A HA 0.720 5.040 4.320 0.000 0.000 0.302 117 A C -2.429 175.386 177.584 0.385 0.000 1.079 117 A CA -0.699 51.567 52.037 0.381 0.000 0.731 117 A CB 1.290 20.438 19.000 0.246 0.000 1.299 117 A HN 0.633 nan 8.150 nan 0.000 0.413 118 Y N 1.034 121.448 120.300 0.190 0.000 2.391 118 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 118 Y C -0.258 175.676 175.900 0.058 0.000 0.965 118 Y CA -0.992 57.164 58.100 0.094 0.000 1.067 118 Y CB 1.274 39.758 38.460 0.040 0.000 1.199 118 Y HN 0.885 nan 8.280 nan 0.000 0.450 119 D N 4.343 124.518 120.400 -0.375 0.000 2.737 119 D HA -0.196 4.444 4.640 0.000 0.000 0.233 119 D C 1.163 177.386 176.300 -0.129 0.000 1.155 119 D CA 1.954 55.755 54.000 -0.331 0.000 0.667 119 D CB -1.174 39.317 40.800 -0.516 0.000 1.060 119 D HN 1.278 nan 8.370 nan 0.000 0.427 120 G N -1.861 106.924 108.800 -0.026 0.000 2.148 120 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 120 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 120 G C 0.420 175.347 174.900 0.045 0.000 0.981 120 G CA 0.389 45.498 45.100 0.015 0.000 0.670 120 G HN 0.614 nan 8.290 nan 0.000 0.528 121 C N 0.462 119.809 119.300 0.079 0.000 2.561 121 C HA 0.598 5.058 4.460 0.000 0.000 0.319 121 C C 0.286 175.397 174.990 0.202 0.000 1.198 121 C CA -1.221 57.866 59.018 0.116 0.000 1.665 121 C CB 1.457 29.256 27.740 0.098 0.000 2.258 121 C HN 0.475 nan 8.230 nan 0.000 0.493 122 D N 0.524 121.038 120.400 0.190 0.000 2.629 122 D HA -0.015 4.625 4.640 0.000 0.000 0.228 122 D C -0.059 176.434 176.300 0.321 0.000 1.127 122 D CA 0.818 54.959 54.000 0.235 0.000 0.855 122 D CB 0.350 41.252 40.800 0.170 0.000 1.180 122 D HN 0.710 nan 8.370 nan 0.000 0.484 123 Y N 2.537 122.983 120.300 0.242 0.000 2.808 123 Y HA 0.421 4.971 4.550 0.000 0.000 0.244 123 Y C 0.162 176.172 175.900 0.182 0.000 1.033 123 Y CA 0.001 58.243 58.100 0.237 0.000 1.415 123 Y CB 0.643 39.275 38.460 0.286 0.000 1.420 123 Y HN 0.429 nan 8.280 nan 0.000 0.484 124 I N 0.457 121.226 120.570 0.330 0.000 2.918 124 I HA 0.647 4.817 4.170 0.000 0.000 0.301 124 I C -1.913 174.507 176.117 0.505 0.000 1.312 124 I CA -1.036 60.409 61.300 0.242 0.000 1.007 124 I CB 2.198 40.213 38.000 0.024 0.000 1.281 124 I HN 0.179 nan 8.210 nan 0.000 0.440 125 A N 5.522 128.660 122.820 0.530 0.000 2.488 125 A HA 0.620 4.940 4.320 0.000 0.000 0.298 125 A C -1.721 176.206 177.584 0.572 0.000 1.044 125 A CA -0.510 51.860 52.037 0.554 0.000 0.693 125 A CB 1.596 20.802 19.000 0.344 0.000 1.272 125 A HN 0.611 nan 8.150 nan 0.000 0.402 126 L N 2.280 123.767 121.223 0.440 0.000 2.462 126 L HA 0.204 4.544 4.340 0.000 0.000 0.272 126 L C 0.173 177.028 176.870 -0.025 0.000 1.166 126 L CA 0.181 54.967 54.840 -0.090 0.000 0.880 126 L CB -0.162 41.790 42.059 -0.179 0.000 1.142 126 L HN 0.708 nan 8.230 nan 0.000 0.473 127 N N 3.498 122.129 118.700 -0.115 0.000 2.399 127 N HA 0.022 4.762 4.740 0.000 0.000 0.250 127 N C 0.863 176.345 175.510 -0.047 0.000 1.272 127 N CA -0.276 52.750 53.050 -0.040 0.000 0.928 127 N CB 0.464 38.923 38.487 -0.047 0.000 1.158 127 N HN 0.578 nan 8.380 nan 0.000 0.463 128 E N 0.326 120.521 120.200 -0.007 0.000 2.204 128 E HA -0.191 4.159 4.350 0.000 0.000 0.195 128 E C 0.558 177.139 176.600 -0.031 0.000 0.990 128 E CA 0.988 57.386 56.400 -0.003 0.000 0.821 128 E CB -0.075 29.634 29.700 0.014 0.000 0.750 128 E HN 0.591 nan 8.360 nan 0.000 0.477 129 D N 0.531 120.903 120.400 -0.047 0.000 2.350 129 D HA -0.163 4.477 4.640 0.000 0.000 0.216 129 D C 1.029 177.278 176.300 -0.085 0.000 0.968 129 D CA 0.215 54.181 54.000 -0.057 0.000 0.894 129 D CB -0.526 40.244 40.800 -0.051 0.000 0.909 129 D HN 0.165 nan 8.370 nan 0.000 0.520 130 L N -1.693 119.456 121.223 -0.123 0.000 3.843 130 L HA -0.299 4.041 4.340 0.000 0.000 0.411 130 L C 1.026 177.785 176.870 -0.184 0.000 1.205 130 L CA 0.730 55.475 54.840 -0.158 0.000 0.945 130 L CB -1.838 40.164 42.059 -0.095 0.000 1.929 130 L HN 0.164 nan 8.230 nan 0.000 0.934 131 K N -1.368 118.898 120.400 -0.224 0.000 2.631 131 K HA 0.163 4.483 4.320 0.000 0.000 0.200 131 K C 0.797 177.252 176.600 -0.241 0.000 1.481 131 K CA 0.909 57.090 56.287 -0.176 0.000 1.087 131 K CB 1.061 33.508 32.500 -0.088 0.000 1.502 131 K HN 0.462 nan 8.250 nan 0.000 0.560 132 T N -1.772 112.613 114.554 -0.282 0.000 2.930 132 T HA 0.582 4.932 4.350 0.000 0.000 0.290 132 T C -1.210 173.277 174.700 -0.354 0.000 1.052 132 T CA -0.804 61.172 62.100 -0.207 0.000 1.017 132 T CB 1.278 70.126 68.868 -0.034 0.000 1.137 132 T HN 0.088 nan 8.240 nan 0.000 0.511 133 W N 0.147 121.505 121.300 0.096 0.000 2.666 133 W HA 0.547 5.207 4.660 -0.000 0.000 0.334 133 W C -0.365 176.197 176.519 0.073 0.000 1.051 133 W CA -0.803 56.612 57.345 0.115 0.000 1.224 133 W CB 1.875 31.422 29.460 0.146 0.000 1.405 133 W HN 0.566 nan 8.180 nan 0.000 0.513 134 T N 2.983 117.723 114.554 0.309 0.000 2.762 134 T HA 0.539 4.889 4.350 0.000 0.000 0.303 134 T C 0.076 174.872 174.700 0.159 0.000 0.977 134 T CA -0.365 61.848 62.100 0.188 0.000 0.961 134 T CB 0.214 69.170 68.868 0.147 0.000 0.944 134 T HN 0.484 nan 8.240 nan 0.000 0.481 135 A N 2.499 125.360 122.820 0.068 0.000 2.328 135 A HA 0.691 5.011 4.320 0.000 0.000 0.284 135 A C 1.310 178.865 177.584 -0.050 0.000 1.160 135 A CA -0.548 51.451 52.037 -0.063 0.000 0.818 135 A CB 0.351 19.265 19.000 -0.143 0.000 1.087 135 A HN 0.925 nan 8.150 nan 0.000 0.504 136 A N 2.064 124.841 122.820 -0.071 0.000 2.147 136 A HA 0.388 4.708 4.320 0.000 0.000 0.211 136 A C 0.579 178.162 177.584 -0.003 0.000 1.160 136 A CA 1.323 53.361 52.037 0.002 0.000 0.781 136 A CB -0.217 18.821 19.000 0.063 0.000 0.842 136 A HN 0.929 nan 8.150 nan 0.000 0.475 137 D N -3.717 116.646 120.400 -0.062 0.000 2.825 137 D HA 0.264 4.904 4.640 0.000 0.000 0.327 137 D C 0.560 176.792 176.300 -0.114 0.000 1.277 137 D CA -0.600 53.383 54.000 -0.029 0.000 0.950 137 D CB -0.216 40.635 40.800 0.085 0.000 1.438 137 D HN -0.124 nan 8.370 nan 0.000 0.526 138 M N -0.159 119.383 119.600 -0.096 0.000 2.349 138 M HA 0.121 4.601 4.480 0.000 0.000 0.266 138 M C 1.932 178.068 176.300 -0.273 0.000 1.076 138 M CA 1.252 56.456 55.300 -0.159 0.000 1.126 138 M CB -0.555 31.976 32.600 -0.115 0.000 1.392 138 M HN 0.611 nan 8.290 nan 0.000 0.440 139 A N 0.946 123.581 122.820 -0.308 0.000 1.902 139 A HA -0.024 4.296 4.320 0.000 0.000 0.217 139 A C 2.377 179.649 177.584 -0.519 0.000 1.181 139 A CA 1.960 53.701 52.037 -0.493 0.000 0.623 139 A CB -0.797 17.783 19.000 -0.700 0.000 0.818 139 A HN 0.479 nan 8.150 nan 0.000 0.443 140 A N -1.112 121.366 122.820 -0.571 0.000 2.121 140 A HA 0.080 4.400 4.320 0.000 0.000 0.218 140 A C 1.909 179.148 177.584 -0.576 0.000 1.154 140 A CA 1.349 52.832 52.037 -0.925 0.000 0.679 140 A CB -0.405 17.891 19.000 -1.173 0.000 0.795 140 A HN 0.385 nan 8.150 nan 0.000 0.458 141 L N -0.032 120.940 121.223 -0.419 0.000 2.083 141 L HA -0.106 4.234 4.340 0.000 0.000 0.209 141 L C 2.284 178.956 176.870 -0.329 0.000 1.083 141 L CA 1.372 56.028 54.840 -0.306 0.000 0.752 141 L CB -0.724 41.194 42.059 -0.234 0.000 0.899 141 L HN 0.451 nan 8.230 nan 0.000 0.433 142 I N -1.471 118.829 120.570 -0.450 0.000 2.179 142 I HA -0.317 3.853 4.170 0.000 0.000 0.242 142 I C 2.210 178.088 176.117 -0.398 0.000 1.088 142 I CA 1.559 62.585 61.300 -0.458 0.000 1.357 142 I CB -0.807 36.712 38.000 -0.801 0.000 1.051 142 I HN 0.198 nan 8.210 nan 0.000 0.409 143 T N 0.619 114.873 114.554 -0.500 0.000 2.746 143 T HA -0.238 4.112 4.350 0.000 0.000 0.267 143 T C 1.922 176.101 174.700 -0.869 0.000 1.039 143 T CA 1.571 63.225 62.100 -0.743 0.000 1.142 143 T CB -0.236 68.138 68.868 -0.824 0.000 0.866 143 T HN 0.302 nan 8.240 nan 0.000 0.444 144 K N 0.101 120.133 120.400 -0.614 0.000 2.044 144 K HA -0.264 4.056 4.320 0.000 0.000 0.210 144 K C 2.276 178.741 176.600 -0.226 0.000 1.049 144 K CA 1.964 57.994 56.287 -0.428 0.000 0.927 144 K CB -0.235 32.142 32.500 -0.205 0.000 0.713 144 K HN 0.461 nan 8.250 nan 0.000 0.443 145 H N 0.470 119.394 119.070 -0.243 0.000 2.353 145 H HA -0.023 4.533 4.556 0.000 0.000 0.300 145 H C 1.702 176.969 175.328 -0.101 0.000 1.090 145 H CA 2.031 57.998 56.048 -0.135 0.000 1.327 145 H CB 0.220 29.898 29.762 -0.140 0.000 1.383 145 H HN 0.147 nan 8.280 nan 0.000 0.508 146 K N -0.616 119.687 120.400 -0.161 0.000 2.063 146 K HA -0.172 4.148 4.320 0.000 0.000 0.208 146 K C 1.846 178.459 176.600 0.022 0.000 1.048 146 K CA 1.400 57.617 56.287 -0.118 0.000 0.928 146 K CB -0.147 32.277 32.500 -0.127 0.000 0.713 146 K HN 0.402 nan 8.250 nan 0.000 0.442 147 W N 1.539 122.694 121.300 -0.242 0.000 2.476 147 W HA 0.002 4.662 4.660 0.000 0.000 0.281 147 W C 1.697 178.178 176.519 -0.064 0.000 1.230 147 W CA 0.332 57.542 57.345 -0.226 0.000 1.287 147 W CB -0.558 28.578 29.460 -0.541 0.000 1.108 147 W HN 0.192 nan 8.180 nan 0.000 0.567 148 E N -0.181 120.104 120.200 0.142 0.000 2.077 148 E HA -0.205 4.145 4.350 0.000 0.000 0.193 148 E C 2.095 178.711 176.600 0.026 0.000 0.989 148 E CA 1.078 57.556 56.400 0.131 0.000 0.800 148 E CB -0.131 29.612 29.700 0.073 0.000 0.746 148 E HN 0.155 nan 8.360 nan 0.000 0.452 149 Q N -0.388 119.359 119.800 -0.089 0.000 2.230 149 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 149 Q C 1.787 177.775 176.000 -0.021 0.000 0.963 149 Q CA 1.057 56.798 55.803 -0.103 0.000 0.866 149 Q CB 0.131 28.740 28.738 -0.215 0.000 0.931 149 Q HN 0.204 nan 8.270 nan 0.000 0.452 150 A N -0.253 122.581 122.820 0.023 0.000 2.275 150 A HA 0.361 4.681 4.320 0.000 0.000 0.212 150 A C 1.325 178.932 177.584 0.038 0.000 1.201 150 A CA 0.690 52.746 52.037 0.031 0.000 0.843 150 A CB -0.119 18.909 19.000 0.046 0.000 0.873 150 A HN 0.351 nan 8.150 nan 0.000 0.492 151 G N 0.317 109.158 108.800 0.069 0.000 2.273 151 G HA2 -0.332 3.628 3.960 0.000 0.000 0.280 151 G HA3 -0.332 3.628 3.960 0.000 0.000 0.280 151 G C 0.582 175.534 174.900 0.086 0.000 1.047 151 G CA 0.975 46.123 45.100 0.080 0.000 0.869 151 G HN 0.610 nan 8.290 nan 0.000 0.502 152 E N 0.214 120.483 120.200 0.116 0.000 2.077 152 E HA 0.092 4.442 4.350 0.000 0.000 0.193 152 E C 2.714 179.437 176.600 0.204 0.000 0.989 152 E CA 2.306 58.740 56.400 0.057 0.000 0.800 152 E CB -0.557 29.047 29.700 -0.159 0.000 0.746 152 E HN 1.004 nan 8.360 nan 0.000 0.452 153 A N 1.345 124.380 122.820 0.358 0.000 1.908 153 A HA -0.231 4.089 4.320 0.000 0.000 0.218 153 A C 2.009 179.613 177.584 0.034 0.000 1.181 153 A CA 1.958 54.079 52.037 0.141 0.000 0.627 153 A CB -0.738 18.253 19.000 -0.015 0.000 0.818 153 A HN 0.505 nan 8.150 nan 0.000 0.445 154 E N -0.141 120.089 120.200 0.051 0.000 2.216 154 E HA -0.170 4.180 4.350 0.000 0.000 0.192 154 E C 2.077 178.695 176.600 0.031 0.000 0.988 154 E CA 0.914 57.329 56.400 0.025 0.000 0.834 154 E CB -0.467 29.247 29.700 0.024 0.000 0.772 154 E HN 0.698 nan 8.360 nan 0.000 0.479 155 R N 0.947 121.469 120.500 0.037 0.000 2.066 155 R HA 0.011 4.351 4.340 0.000 0.000 0.232 155 R C 2.577 178.910 176.300 0.055 0.000 1.131 155 R CA 0.744 56.862 56.100 0.029 0.000 0.955 155 R CB -0.212 30.087 30.300 -0.002 0.000 0.851 155 R HN 0.208 nan 8.270 nan 0.000 0.432 156 L N 0.624 121.882 121.223 0.059 0.000 2.046 156 L HA -0.167 4.173 4.340 0.000 0.000 0.208 156 L C 2.878 179.825 176.870 0.128 0.000 1.077 156 L CA 1.295 56.196 54.840 0.103 0.000 0.747 156 L CB -0.306 41.812 42.059 0.099 0.000 0.896 156 L HN 0.268 nan 8.230 nan 0.000 0.432 157 R N -0.250 120.281 120.500 0.052 0.000 2.081 157 R HA -0.194 4.146 4.340 0.000 0.000 0.235 157 R C 2.212 178.531 176.300 0.031 0.000 1.131 157 R CA 1.436 57.548 56.100 0.019 0.000 0.960 157 R CB -0.237 30.055 30.300 -0.014 0.000 0.856 157 R HN 0.408 nan 8.270 nan 0.000 0.436 158 A N 0.201 123.050 122.820 0.049 0.000 1.902 158 A HA -0.235 4.085 4.320 0.000 0.000 0.217 158 A C 2.009 179.637 177.584 0.073 0.000 1.181 158 A CA 1.445 53.510 52.037 0.047 0.000 0.623 158 A CB -0.912 18.118 19.000 0.049 0.000 0.818 158 A HN 0.645 nan 8.150 nan 0.000 0.443 159 Y N 0.500 120.803 120.300 0.005 0.000 2.145 159 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 159 Y C 1.865 177.782 175.900 0.028 0.000 1.145 159 Y CA 1.994 60.106 58.100 0.020 0.000 1.148 159 Y CB -0.361 38.106 38.460 0.012 0.000 0.981 159 Y HN 0.195 nan 8.280 nan 0.000 0.507 160 L N -0.049 121.105 121.223 -0.115 0.000 2.156 160 L HA -0.127 4.213 4.340 0.000 0.000 0.208 160 L C 2.138 178.895 176.870 -0.189 0.000 1.095 160 L CA 1.520 56.228 54.840 -0.220 0.000 0.770 160 L CB -0.365 41.669 42.059 -0.042 0.000 0.914 160 L HN 0.273 nan 8.230 nan 0.000 0.439 161 E N -0.760 119.371 120.200 -0.115 0.000 2.340 161 E HA 0.011 4.361 4.350 0.000 0.000 0.194 161 E C 1.730 178.277 176.600 -0.088 0.000 0.996 161 E CA 0.515 56.863 56.400 -0.087 0.000 0.869 161 E CB 0.286 29.955 29.700 -0.053 0.000 0.835 161 E HN 0.498 nan 8.360 nan 0.000 0.493 162 G N 0.263 109.005 108.800 -0.097 0.000 2.534 162 G HA2 -0.078 3.882 3.960 0.000 0.000 0.224 162 G HA3 -0.078 3.882 3.960 0.000 0.000 0.224 162 G C 1.389 176.245 174.900 -0.073 0.000 1.822 162 G CA 0.358 45.419 45.100 -0.064 0.000 0.805 162 G HN 0.025 nan 8.290 nan 0.000 0.649 163 T N 0.472 114.999 114.554 -0.045 0.000 2.665 163 T HA -0.240 4.110 4.350 0.000 0.000 0.268 163 T C 2.293 177.002 174.700 0.015 0.000 1.035 163 T CA 1.654 63.804 62.100 0.083 0.000 1.151 163 T CB -0.616 68.372 68.868 0.200 0.000 0.862 163 T HN 0.350 nan 8.240 nan 0.000 0.438 164 c N 1.590 119.967 118.600 -0.372 0.000 2.453 164 c HA -0.022 4.548 4.570 0.000 0.000 0.277 164 c C 2.967 177.027 174.090 -0.050 0.000 1.262 164 c CA 1.022 57.176 56.329 -0.291 0.000 1.718 164 c CB -1.291 40.861 42.510 -0.595 0.000 2.031 164 c HN 0.531 nan 8.230 nan 0.000 0.480 165 V N -0.062 119.795 119.914 -0.095 0.000 2.548 165 V HA -0.092 4.028 4.120 0.000 0.000 0.249 165 V C 2.113 178.166 176.094 -0.069 0.000 1.055 165 V CA 2.448 64.714 62.300 -0.057 0.000 1.065 165 V CB -0.941 30.841 31.823 -0.068 0.000 0.681 165 V HN 0.643 nan 8.190 nan 0.000 0.462 166 E N -0.401 119.741 120.200 -0.096 0.000 2.072 166 E HA -0.146 4.204 4.350 0.000 0.000 0.191 166 E C 1.827 178.242 176.600 -0.308 0.000 0.985 166 E CA 1.783 58.063 56.400 -0.199 0.000 0.801 166 E CB -0.288 29.271 29.700 -0.235 0.000 0.750 166 E HN 0.784 nan 8.360 nan 0.000 0.452 167 W N 0.731 121.913 121.300 -0.197 0.000 2.388 167 W HA -0.102 4.558 4.660 -0.000 0.000 0.294 167 W C 2.116 178.287 176.519 -0.581 0.000 1.212 167 W CA 0.128 57.228 57.345 -0.408 0.000 1.271 167 W CB -0.294 29.029 29.460 -0.229 0.000 1.126 167 W HN 0.123 nan 8.180 nan 0.000 0.535 168 L N 1.039 122.260 121.223 -0.004 0.000 2.012 168 L HA -0.184 4.156 4.340 0.000 0.000 0.210 168 L C 2.408 179.234 176.870 -0.073 0.000 1.073 168 L CA 1.928 56.803 54.840 0.057 0.000 0.748 168 L CB -0.950 41.164 42.059 0.093 0.000 0.891 168 L HN -0.053 nan 8.230 nan 0.000 0.431 169 R N -0.945 119.477 120.500 -0.131 0.000 2.081 169 R HA -0.176 4.164 4.340 0.000 0.000 0.235 169 R C 2.537 178.723 176.300 -0.191 0.000 1.131 169 R CA 1.643 57.652 56.100 -0.152 0.000 0.960 169 R CB -0.289 29.920 30.300 -0.151 0.000 0.856 169 R HN 0.376 nan 8.270 nan 0.000 0.436 170 R N -0.328 120.003 120.500 -0.282 0.000 2.081 170 R HA -0.178 4.162 4.340 0.000 0.000 0.235 170 R C 1.907 178.148 176.300 -0.098 0.000 1.131 170 R CA 1.634 57.574 56.100 -0.267 0.000 0.960 170 R CB -0.201 29.823 30.300 -0.461 0.000 0.856 170 R HN 0.229 nan 8.270 nan 0.000 0.436 171 Y N 0.726 121.041 120.300 0.024 0.000 2.242 171 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 171 Y C 2.182 177.883 175.900 -0.330 0.000 1.137 171 Y CA 0.767 58.858 58.100 -0.015 0.000 1.181 171 Y CB -0.638 37.818 38.460 -0.006 0.000 0.989 171 Y HN 0.031 nan 8.280 nan 0.000 0.527 172 L N -0.121 121.002 121.223 -0.166 0.000 2.083 172 L HA -0.222 4.118 4.340 0.000 0.000 0.209 172 L C 2.554 179.253 176.870 -0.286 0.000 1.083 172 L CA 1.569 56.218 54.840 -0.319 0.000 0.752 172 L CB -0.428 41.434 42.059 -0.327 0.000 0.899 172 L HN 0.143 nan 8.230 nan 0.000 0.433 173 K N 0.106 120.393 120.400 -0.188 0.000 2.007 173 K HA -0.136 4.184 4.320 0.000 0.000 0.206 173 K C 1.958 178.485 176.600 -0.121 0.000 1.047 173 K CA 1.331 57.535 56.287 -0.140 0.000 0.937 173 K CB 0.056 32.494 32.500 -0.104 0.000 0.718 173 K HN 0.200 nan 8.250 nan 0.000 0.438 174 N N 0.164 118.825 118.700 -0.064 0.000 2.149 174 N HA -0.114 4.626 4.740 0.000 0.000 0.188 174 N C 1.287 176.764 175.510 -0.055 0.000 1.019 174 N CA 1.512 54.582 53.050 0.032 0.000 0.857 174 N CB -0.335 38.288 38.487 0.228 0.000 0.997 174 N HN 0.343 nan 8.380 nan 0.000 0.426 175 G N 0.388 108.919 108.800 -0.448 0.000 3.820 175 G HA2 -0.029 3.931 3.960 0.000 0.000 0.293 175 G HA3 -0.029 3.931 3.960 0.000 0.000 0.293 175 G C 1.004 175.485 174.900 -0.698 0.000 1.152 175 G CA -0.326 44.158 45.100 -1.026 0.000 0.921 175 G HN 0.372 nan 8.290 nan 0.000 0.544 176 N N 0.940 119.425 118.700 -0.359 0.000 2.270 176 N HA -0.063 4.677 4.740 0.000 0.000 0.181 176 N C 2.119 177.530 175.510 -0.165 0.000 1.016 176 N CA 1.014 53.913 53.050 -0.251 0.000 0.870 176 N CB -0.273 38.113 38.487 -0.168 0.000 0.979 176 N HN 0.115 nan 8.380 nan 0.000 0.431 177 A N 0.008 122.755 122.820 -0.121 0.000 2.186 177 A HA -0.036 4.284 4.320 0.000 0.000 0.219 177 A C 1.738 179.284 177.584 -0.063 0.000 1.159 177 A CA 1.673 53.672 52.037 -0.062 0.000 0.680 177 A CB -0.489 18.497 19.000 -0.023 0.000 0.787 177 A HN 0.532 nan 8.150 nan 0.000 0.467 178 T N -1.630 112.851 114.554 -0.122 0.000 2.989 178 T HA 0.242 4.592 4.350 0.000 0.000 0.250 178 T C 1.507 176.113 174.700 -0.156 0.000 0.981 178 T CA 0.239 62.274 62.100 -0.108 0.000 0.980 178 T CB -0.046 68.805 68.868 -0.028 0.000 1.133 178 T HN 0.272 nan 8.240 nan 0.000 0.489 179 L N 0.695 121.789 121.223 -0.215 0.000 2.307 179 L HA 0.320 4.661 4.340 0.000 0.000 0.211 179 L C 1.729 178.612 176.870 0.022 0.000 1.099 179 L CA 0.727 55.484 54.840 -0.138 0.000 0.816 179 L CB -0.183 41.684 42.059 -0.321 0.000 0.952 179 L HN 0.181 nan 8.230 nan 0.000 0.455 180 L N 0.172 121.385 121.223 -0.017 0.000 2.592 180 L HA 0.076 4.416 4.340 0.000 0.000 0.227 180 L C 1.279 178.222 176.870 0.122 0.000 1.127 180 L CA -0.159 54.726 54.840 0.075 0.000 0.884 180 L CB -0.356 41.708 42.059 0.009 0.000 1.065 180 L HN 0.290 nan 8.230 nan 0.000 0.457 181 R N 0.082 120.646 120.500 0.107 0.000 2.641 181 R HA 0.220 4.560 4.340 0.000 0.000 0.269 181 R C -0.767 175.684 176.300 0.252 0.000 1.074 181 R CA 0.021 56.200 56.100 0.132 0.000 1.133 181 R CB 0.341 30.684 30.300 0.073 0.000 1.029 181 R HN -0.198 nan 8.270 nan 0.000 0.488 182 T N 2.414 117.101 114.554 0.221 0.000 2.864 182 T HA 0.194 4.544 4.350 0.000 0.000 0.299 182 T C -1.373 173.470 174.700 0.238 0.000 1.011 182 T CA -0.758 61.507 62.100 0.276 0.000 0.975 182 T CB 1.124 70.119 68.868 0.211 0.000 0.962 182 T HN 0.519 nan 8.240 nan 0.000 0.448 183 D N 2.407 122.981 120.400 0.290 0.000 2.280 183 D HA 0.352 4.992 4.640 0.000 0.000 0.236 183 D C 0.019 176.413 176.300 0.157 0.000 1.082 183 D CA -0.269 53.854 54.000 0.206 0.000 0.834 183 D CB 1.496 42.418 40.800 0.203 0.000 1.100 183 D HN 0.296 nan 8.370 nan 0.000 0.486 184 S N 2.919 118.673 115.700 0.090 0.000 2.580 184 S HA 0.309 4.779 4.470 0.000 0.000 0.274 184 S C -2.130 172.463 174.600 -0.011 0.000 1.329 184 S CA -0.997 57.200 58.200 -0.006 0.000 1.036 184 S CB 0.696 63.916 63.200 0.033 0.000 0.919 184 S HN 0.354 nan 8.310 nan 0.000 0.515 185 P HA 0.175 nan 4.420 nan 0.000 0.271 185 P C -0.992 176.339 177.300 0.052 0.000 1.216 185 P CA -0.278 62.842 63.100 0.034 0.000 0.776 185 P CB 0.416 32.022 31.700 -0.157 0.000 0.881 186 K N 1.764 122.233 120.400 0.115 0.000 2.213 186 K HA 0.681 5.001 4.320 0.000 0.000 0.270 186 K C -0.222 176.451 176.600 0.122 0.000 1.002 186 K CA -0.636 55.713 56.287 0.102 0.000 0.868 186 K CB 2.072 34.640 32.500 0.114 0.000 1.093 186 K HN 0.499 nan 8.250 nan 0.000 0.454 187 A N 3.125 126.000 122.820 0.091 0.000 2.384 187 A HA 0.713 5.033 4.320 0.000 0.000 0.312 187 A C -0.867 176.798 177.584 0.136 0.000 1.113 187 A CA -0.628 51.447 52.037 0.064 0.000 0.779 187 A CB 1.084 20.086 19.000 0.002 0.000 1.307 187 A HN 0.993 nan 8.150 nan 0.000 0.436 188 H N -1.940 117.237 119.070 0.179 0.000 2.967 188 H HA 0.653 5.209 4.556 0.000 0.000 0.318 188 H C -2.123 173.381 175.328 0.292 0.000 1.375 188 H CA -0.842 55.313 56.048 0.178 0.000 1.132 188 H CB 0.838 30.675 29.762 0.124 0.000 1.848 188 H HN 0.543 nan 8.280 nan 0.000 0.524 189 V N 1.628 121.848 119.914 0.510 0.000 2.540 189 V HA 0.410 4.530 4.120 0.000 0.000 0.302 189 V C 0.480 176.900 176.094 0.545 0.000 1.035 189 V CA -0.355 62.263 62.300 0.529 0.000 0.873 189 V CB 1.417 33.560 31.823 0.535 0.000 0.992 189 V HN 1.002 nan 8.190 nan 0.000 0.428 190 T N 0.097 114.915 114.554 0.440 0.000 2.945 190 T HA 0.567 4.917 4.350 0.000 0.000 0.286 190 T C -0.684 173.951 174.700 -0.107 0.000 1.025 190 T CA -0.603 61.620 62.100 0.204 0.000 1.039 190 T CB 1.902 70.876 68.868 0.178 0.000 1.068 190 T HN 0.762 nan 8.240 nan 0.000 0.497 191 H N 0.882 119.663 119.070 -0.481 0.000 2.529 191 H HA 0.399 4.955 4.556 0.000 0.000 0.348 191 H C -1.234 173.629 175.328 -0.776 0.000 1.079 191 H CA -0.503 55.105 56.048 -0.733 0.000 1.198 191 H CB 1.258 30.401 29.762 -1.032 0.000 1.521 191 H HN 0.739 nan 8.280 nan 0.000 0.514 192 H N 2.227 120.967 119.070 -0.550 0.000 2.865 192 H HA 0.156 4.712 4.556 0.000 0.000 0.362 192 H C -0.171 174.930 175.328 -0.379 0.000 1.114 192 H CA -0.589 55.282 56.048 -0.294 0.000 1.208 192 H CB 2.056 31.689 29.762 -0.216 0.000 1.727 192 H HN 0.662 nan 8.280 nan 0.000 0.534 193 S N 3.178 118.849 115.700 -0.049 0.000 2.617 193 S HA 0.670 5.140 4.470 0.000 0.000 0.269 193 S C 0.315 174.872 174.600 -0.073 0.000 1.292 193 S CA -0.755 57.407 58.200 -0.064 0.000 1.010 193 S CB 1.807 65.020 63.200 0.021 0.000 0.944 193 S HN 0.573 nan 8.310 nan 0.000 0.536 194 R N 0.177 120.630 120.500 -0.078 0.000 2.855 194 R HA 0.601 4.941 4.340 0.000 0.000 0.266 194 R C -2.876 173.397 176.300 -0.045 0.000 1.034 194 R CA -2.099 53.960 56.100 -0.069 0.000 0.944 194 R CB 0.679 30.922 30.300 -0.095 0.000 1.219 194 R HN 0.456 nan 8.270 nan 0.000 0.474 195 P HA 0.089 nan 4.420 nan 0.000 0.272 195 P C -1.008 176.274 177.300 -0.029 0.000 1.240 195 P CA -0.176 62.907 63.100 -0.028 0.000 0.791 195 P CB 0.388 32.073 31.700 -0.025 0.000 0.978 196 E N 0.054 120.242 120.200 -0.020 0.000 2.320 196 E HA -0.233 4.117 4.350 0.000 0.000 0.234 196 E C -0.694 175.895 176.600 -0.019 0.000 1.183 196 E CA 0.346 56.736 56.400 -0.018 0.000 0.713 196 E CB -1.656 28.032 29.700 -0.020 0.000 1.226 196 E HN 0.508 nan 8.360 nan 0.000 0.382 197 D N -0.796 119.595 120.400 -0.015 0.000 2.689 197 D HA -0.190 4.450 4.640 0.000 0.000 0.237 197 D C 0.014 176.300 176.300 -0.024 0.000 1.148 197 D CA 1.743 55.737 54.000 -0.009 0.000 0.656 197 D CB -0.421 40.380 40.800 0.002 0.000 1.050 197 D HN 0.386 nan 8.370 nan 0.000 0.426 198 K N -1.238 119.133 120.400 -0.048 0.000 2.372 198 K HA 0.786 5.106 4.320 0.000 0.000 0.251 198 K C -0.727 175.793 176.600 -0.133 0.000 1.055 198 K CA -0.828 55.408 56.287 -0.085 0.000 0.879 198 K CB 2.692 35.138 32.500 -0.090 0.000 1.384 198 K HN -0.107 nan 8.250 nan 0.000 0.465 199 V N 0.588 120.376 119.914 -0.209 0.000 2.891 199 V HA 0.271 4.391 4.120 0.000 0.000 0.304 199 V C -1.253 174.602 176.094 -0.399 0.000 1.171 199 V CA -0.860 61.235 62.300 -0.343 0.000 0.943 199 V CB 2.344 33.931 31.823 -0.395 0.000 1.037 199 V HN 0.787 nan 8.190 nan 0.000 0.427 200 T N 6.003 120.307 114.554 -0.417 0.000 2.744 200 T HA 0.609 4.959 4.350 0.000 0.000 0.291 200 T C -0.319 174.110 174.700 -0.450 0.000 0.957 200 T CA -0.153 61.725 62.100 -0.370 0.000 1.002 200 T CB 0.320 69.049 68.868 -0.231 0.000 0.919 200 T HN 0.358 nan 8.240 nan 0.000 0.468 201 L N 3.992 124.926 121.223 -0.483 0.000 2.275 201 L HA 0.595 4.935 4.340 0.000 0.000 0.288 201 L C 0.501 177.267 176.870 -0.173 0.000 1.046 201 L CA -0.767 53.839 54.840 -0.390 0.000 0.805 201 L CB 1.155 42.871 42.059 -0.572 0.000 1.193 201 L HN 0.390 nan 8.230 nan 0.000 0.426 202 R N 2.771 123.313 120.500 0.070 0.000 2.360 202 R HA 0.381 4.721 4.340 0.000 0.000 0.318 202 R C -1.220 175.296 176.300 0.360 0.000 0.950 202 R CA -0.462 55.721 56.100 0.138 0.000 0.837 202 R CB 1.484 31.704 30.300 -0.133 0.000 1.165 202 R HN 0.731 nan 8.270 nan 0.000 0.458 203 c N 6.811 125.691 118.600 0.467 0.000 2.303 203 c HA 0.481 5.051 4.570 0.000 0.000 0.341 203 c C -0.716 173.420 174.090 0.076 0.000 1.244 203 c CA -0.631 55.838 56.329 0.234 0.000 1.765 203 c CB -0.780 41.665 42.510 -0.107 0.000 2.379 203 c HN 0.858 nan 8.230 nan 0.000 0.530 204 W N 4.251 125.544 121.300 -0.012 0.000 2.449 204 W HA 0.610 5.270 4.660 0.000 0.000 0.331 204 W C 0.074 176.553 176.519 -0.068 0.000 1.119 204 W CA -0.352 56.969 57.345 -0.040 0.000 1.240 204 W CB 1.243 30.511 29.460 -0.321 0.000 1.251 204 W HN 0.892 nan 8.180 nan 0.000 0.576 205 A N 3.838 126.847 122.820 0.315 0.000 2.356 205 A HA 0.913 5.233 4.320 0.000 0.000 0.310 205 A C -1.432 176.457 177.584 0.508 0.000 1.075 205 A CA -0.641 51.571 52.037 0.292 0.000 0.746 205 A CB 0.749 19.828 19.000 0.131 0.000 1.221 205 A HN 0.669 nan 8.150 nan 0.000 0.443 206 L N 0.966 122.437 121.223 0.413 0.000 2.350 206 L HA 0.762 5.102 4.340 0.000 0.000 0.260 206 L C 1.114 178.136 176.870 0.253 0.000 1.015 206 L CA -0.395 54.633 54.840 0.314 0.000 0.821 206 L CB 2.025 44.217 42.059 0.221 0.000 1.370 206 L HN 1.312 nan 8.230 nan 0.000 0.416 207 G N 1.309 110.157 108.800 0.080 0.000 2.221 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 207 G C -0.347 174.623 174.900 0.116 0.000 1.041 207 G CA 0.680 45.814 45.100 0.057 0.000 0.807 207 G HN 0.570 nan 8.290 nan 0.000 0.502 208 F N -1.626 118.403 119.950 0.131 0.000 2.440 208 F HA 0.888 5.415 4.527 0.000 0.000 0.328 208 F C -0.295 175.720 175.800 0.359 0.000 1.070 208 F CA -2.776 55.275 58.000 0.085 0.000 1.011 208 F CB 1.348 40.217 39.000 -0.219 0.000 1.226 208 F HN 0.199 nan 8.300 nan 0.000 0.491 209 Y N 1.788 122.358 120.300 0.450 0.000 2.409 209 Y HA 0.435 4.985 4.550 0.000 0.000 0.321 209 Y C -2.974 173.205 175.900 0.465 0.000 1.209 209 Y CA -2.198 56.178 58.100 0.461 0.000 1.086 209 Y CB 1.997 40.654 38.460 0.328 0.000 1.320 209 Y HN 0.455 nan 8.280 nan 0.000 0.440 210 P HA 0.194 nan 4.420 nan 0.000 0.280 210 P C -0.188 177.004 177.300 -0.180 0.000 1.278 210 P CA 0.931 63.558 63.100 -0.789 0.000 0.787 210 P CB 0.677 32.059 31.700 -0.530 0.000 1.163 211 A N -0.912 121.619 122.820 -0.482 0.000 2.021 211 A HA -0.020 4.300 4.320 0.000 0.000 0.216 211 A C 0.802 178.348 177.584 -0.064 0.000 1.163 211 A CA 0.703 52.436 52.037 -0.506 0.000 0.676 211 A CB -1.216 16.975 19.000 -1.348 0.000 0.818 211 A HN 0.560 nan 8.150 nan 0.000 0.453 212 D N -0.162 120.133 120.400 -0.175 0.000 2.531 212 D HA 0.306 4.946 4.640 0.000 0.000 0.239 212 D C -0.405 175.787 176.300 -0.178 0.000 1.144 212 D CA 0.910 54.805 54.000 -0.175 0.000 0.869 212 D CB 0.062 40.727 40.800 -0.225 0.000 1.160 212 D HN 0.293 nan 8.370 nan 0.000 0.484 213 I N 1.848 122.345 120.570 -0.121 0.000 2.947 213 I HA 0.302 4.472 4.170 0.000 0.000 0.301 213 I C -1.276 174.795 176.117 -0.075 0.000 1.453 213 I CA -0.450 60.777 61.300 -0.123 0.000 0.984 213 I CB 2.265 40.072 38.000 -0.323 0.000 1.333 213 I HN 0.288 nan 8.210 nan 0.000 0.475 214 T N 5.822 120.367 114.554 -0.015 0.000 2.928 214 T HA 0.564 4.914 4.350 0.000 0.000 0.296 214 T C -0.946 173.811 174.700 0.096 0.000 1.000 214 T CA -0.436 61.688 62.100 0.039 0.000 0.989 214 T CB 1.337 70.227 68.868 0.036 0.000 1.005 214 T HN 0.251 nan 8.240 nan 0.000 0.442 215 L N 3.630 124.874 121.223 0.036 0.000 2.322 215 L HA 0.746 5.086 4.340 0.000 0.000 0.281 215 L C 0.623 177.521 176.870 0.046 0.000 1.014 215 L CA -0.812 54.031 54.840 0.004 0.000 0.815 215 L CB 1.694 43.724 42.059 -0.049 0.000 1.247 215 L HN 0.758 nan 8.230 nan 0.000 0.421 216 T N -2.299 112.286 114.554 0.053 0.000 2.916 216 T HA 0.621 4.971 4.350 0.000 0.000 0.292 216 T C -1.185 173.525 174.700 0.015 0.000 1.064 216 T CA -0.749 61.419 62.100 0.113 0.000 1.011 216 T CB 1.578 70.563 68.868 0.195 0.000 1.152 216 T HN 0.394 nan 8.240 nan 0.000 0.510 217 W N 0.404 121.820 121.300 0.194 0.000 2.666 217 W HA 0.602 5.262 4.660 0.000 0.000 0.334 217 W C -0.107 176.558 176.519 0.242 0.000 1.051 217 W CA -0.660 56.823 57.345 0.230 0.000 1.224 217 W CB 2.097 31.675 29.460 0.196 0.000 1.405 217 W HN 0.608 nan 8.180 nan 0.000 0.513 218 Q N 2.695 122.831 119.800 0.559 0.000 2.310 218 Q HA 0.315 4.655 4.340 0.000 0.000 0.270 218 Q C -1.201 174.976 176.000 0.295 0.000 1.025 218 Q CA -1.177 54.846 55.803 0.367 0.000 0.772 218 Q CB 2.262 31.208 28.738 0.345 0.000 1.253 218 Q HN 0.322 nan 8.270 nan 0.000 0.450 219 L N 4.868 126.188 121.223 0.162 0.000 2.358 219 L HA 0.262 4.602 4.340 0.000 0.000 0.274 219 L C -0.554 176.313 176.870 -0.004 0.000 1.136 219 L CA 0.613 55.418 54.840 -0.058 0.000 0.970 219 L CB -0.715 41.280 42.059 -0.107 0.000 1.314 219 L HN 0.725 nan 8.230 nan 0.000 0.427 220 N N 4.072 122.793 118.700 0.035 0.000 2.699 220 N HA -0.215 4.525 4.740 0.000 0.000 0.257 220 N C 0.929 176.471 175.510 0.054 0.000 1.077 220 N CA 0.440 53.522 53.050 0.052 0.000 0.702 220 N CB -0.916 37.589 38.487 0.030 0.000 0.886 220 N HN 1.062 nan 8.380 nan 0.000 0.549 221 G N 0.089 108.933 108.800 0.074 0.000 2.284 221 G HA2 -0.335 3.625 3.960 0.000 0.000 0.247 221 G HA3 -0.335 3.625 3.960 0.000 0.000 0.247 221 G C -0.157 174.761 174.900 0.030 0.000 1.012 221 G CA 0.707 45.834 45.100 0.045 0.000 0.618 221 G HN 0.737 nan 8.290 nan 0.000 0.521 222 E N 1.227 121.453 120.200 0.044 0.000 2.156 222 E HA 0.606 4.956 4.350 0.000 0.000 0.279 222 E C -0.462 176.184 176.600 0.076 0.000 0.965 222 E CA -0.836 55.590 56.400 0.044 0.000 0.789 222 E CB 1.331 31.054 29.700 0.038 0.000 1.098 222 E HN 0.456 nan 8.360 nan 0.000 0.397 223 E N 3.412 123.651 120.200 0.064 0.000 2.257 223 E HA 0.029 4.379 4.350 0.000 0.000 0.278 223 E C 0.288 176.956 176.600 0.114 0.000 1.049 223 E CA -0.203 56.258 56.400 0.102 0.000 0.876 223 E CB 1.034 30.771 29.700 0.062 0.000 1.035 223 E HN 0.553 nan 8.360 nan 0.000 0.419 224 L N 3.862 125.188 121.223 0.170 0.000 1.973 224 L HA -0.183 4.157 4.340 0.000 0.000 0.208 224 L C 1.688 178.627 176.870 0.115 0.000 1.073 224 L CA 1.544 56.474 54.840 0.149 0.000 0.746 224 L CB -0.393 41.782 42.059 0.193 0.000 0.891 224 L HN 0.742 nan 8.230 nan 0.000 0.433 225 I N -3.031 117.624 120.570 0.140 0.000 3.885 225 I HA -0.551 3.619 4.170 0.000 0.000 0.146 225 I C 1.631 177.794 176.117 0.076 0.000 0.350 225 I CA 1.413 62.775 61.300 0.104 0.000 1.245 225 I CB -0.877 37.161 38.000 0.063 0.000 1.094 225 I HN 0.388 nan 8.210 nan 0.000 0.213 226 Q N -0.464 119.376 119.800 0.066 0.000 2.422 226 Q HA 0.046 4.386 4.340 0.000 0.000 0.255 226 Q C 1.020 177.038 176.000 0.031 0.000 0.864 226 Q CA 0.814 56.641 55.803 0.040 0.000 0.968 226 Q CB 0.348 29.106 28.738 0.032 0.000 1.130 226 Q HN 0.475 nan 8.270 nan 0.000 0.556 227 D N 0.061 120.481 120.400 0.033 0.000 2.363 227 D HA -0.003 4.637 4.640 0.000 0.000 0.226 227 D C 0.246 176.541 176.300 -0.007 0.000 1.020 227 D CA 0.515 54.517 54.000 0.003 0.000 0.892 227 D CB 0.258 41.053 40.800 -0.009 0.000 0.900 227 D HN 0.206 nan 8.370 nan 0.000 0.531 228 M N 0.186 119.807 119.600 0.034 0.000 2.036 228 M HA 0.212 4.692 4.480 0.000 0.000 0.276 228 M C 0.336 176.674 176.300 0.063 0.000 1.262 228 M CA 0.375 55.713 55.300 0.064 0.000 1.097 228 M CB 0.761 33.446 32.600 0.141 0.000 1.386 228 M HN -0.145 nan 8.290 nan 0.000 0.482 229 E N 1.457 121.727 120.200 0.116 0.000 2.335 229 E HA 0.575 4.925 4.350 0.000 0.000 0.280 229 E C -1.958 174.690 176.600 0.080 0.000 0.918 229 E CA -0.444 56.021 56.400 0.108 0.000 0.765 229 E CB 2.538 32.345 29.700 0.179 0.000 1.218 229 E HN 0.655 nan 8.360 nan 0.000 0.425 230 L N 0.666 121.799 121.223 -0.150 0.000 2.415 230 L HA 0.814 5.154 4.340 0.000 0.000 0.256 230 L C -0.874 175.623 176.870 -0.623 0.000 1.010 230 L CA -1.029 53.558 54.840 -0.421 0.000 0.826 230 L CB 1.592 43.535 42.059 -0.192 0.000 1.405 230 L HN 0.298 nan 8.230 nan 0.000 0.410 231 V N -1.653 117.709 119.914 -0.922 0.000 2.850 231 V HA 0.575 4.695 4.120 0.000 0.000 0.315 231 V C -0.013 175.856 176.094 -0.374 0.000 1.064 231 V CA -0.655 61.243 62.300 -0.670 0.000 0.979 231 V CB 1.529 32.835 31.823 -0.862 0.000 1.039 231 V HN 0.930 nan 8.190 nan 0.000 0.452 232 E N 1.114 121.182 120.200 -0.221 0.000 2.383 232 E HA 0.297 4.647 4.350 0.000 0.000 0.264 232 E C 0.021 176.586 176.600 -0.058 0.000 1.050 232 E CA -0.198 56.131 56.400 -0.118 0.000 0.896 232 E CB 0.776 30.428 29.700 -0.079 0.000 0.982 232 E HN 0.869 nan 8.360 nan 0.000 0.424 233 T N 3.731 118.289 114.554 0.007 0.000 2.946 233 T HA 0.054 4.404 4.350 0.000 0.000 0.312 233 T C 0.033 174.834 174.700 0.167 0.000 1.066 233 T CA 0.418 62.595 62.100 0.128 0.000 1.138 233 T CB 0.090 69.044 68.868 0.142 0.000 1.014 233 T HN 0.432 nan 8.240 nan 0.000 0.544 234 R N 2.382 123.041 120.500 0.266 0.000 2.668 234 R HA 0.517 4.857 4.340 0.000 0.000 0.272 234 R C -3.442 172.991 176.300 0.222 0.000 1.019 234 R CA -2.355 53.891 56.100 0.243 0.000 0.894 234 R CB 1.430 31.801 30.300 0.119 0.000 1.228 234 R HN 0.282 nan 8.270 nan 0.000 0.460 235 P HA 0.140 nan 4.420 nan 0.000 0.279 235 P C -0.241 176.949 177.300 -0.184 0.000 1.239 235 P CA -0.300 62.614 63.100 -0.310 0.000 0.789 235 P CB 1.627 33.195 31.700 -0.221 0.000 0.933 236 A N 2.117 124.785 122.820 -0.254 0.000 2.348 236 A HA 0.475 4.795 4.320 0.000 0.000 0.224 236 A C 1.484 179.003 177.584 -0.108 0.000 1.227 236 A CA 0.601 52.562 52.037 -0.126 0.000 0.885 236 A CB -0.917 18.014 19.000 -0.115 0.000 0.933 236 A HN 0.684 nan 8.150 nan 0.000 0.506 237 G N 0.538 109.254 108.800 -0.140 0.000 2.175 237 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 237 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 237 G C 0.229 175.072 174.900 -0.094 0.000 0.982 237 G CA 0.706 45.747 45.100 -0.098 0.000 0.641 237 G HN 0.882 nan 8.290 nan 0.000 0.527 238 D N -0.835 119.495 120.400 -0.117 0.000 2.563 238 D HA 0.427 5.067 4.640 0.000 0.000 0.237 238 D C 1.529 177.768 176.300 -0.101 0.000 1.282 238 D CA 0.529 54.476 54.000 -0.088 0.000 0.816 238 D CB -0.316 40.444 40.800 -0.067 0.000 1.066 238 D HN 1.510 nan 8.370 nan 0.000 0.501 239 G N 0.381 109.094 108.800 -0.145 0.000 2.176 239 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 239 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 239 G C 0.483 175.289 174.900 -0.157 0.000 0.979 239 G CA 0.664 45.682 45.100 -0.137 0.000 0.641 239 G HN 0.863 nan 8.290 nan 0.000 0.530 240 T N -2.004 112.402 114.554 -0.246 0.000 2.938 240 T HA 0.839 5.189 4.350 0.000 0.000 0.285 240 T C -0.289 174.079 174.700 -0.554 0.000 1.028 240 T CA -0.881 61.116 62.100 -0.172 0.000 1.005 240 T CB 2.423 71.245 68.868 -0.077 0.000 1.157 240 T HN 0.423 nan 8.240 nan 0.000 0.550 241 F N -0.242 119.464 119.950 -0.408 0.000 2.640 241 F HA 0.712 5.239 4.527 0.000 0.000 0.324 241 F C 0.045 175.289 175.800 -0.927 0.000 1.077 241 F CA -0.937 56.687 58.000 -0.627 0.000 0.965 241 F CB 2.524 41.144 39.000 -0.633 0.000 1.351 241 F HN 0.792 nan 8.300 nan 0.000 0.487 242 Q N 1.947 121.626 119.800 -0.201 0.000 2.377 242 Q HA 0.549 4.889 4.340 0.000 0.000 0.279 242 Q C -1.906 174.322 176.000 0.380 0.000 1.049 242 Q CA -0.839 55.062 55.803 0.163 0.000 0.825 242 Q CB 2.985 31.848 28.738 0.208 0.000 1.401 242 Q HN 0.726 nan 8.270 nan 0.000 0.404 243 K N 2.441 123.122 120.400 0.468 0.000 2.575 243 K HA 0.526 4.846 4.320 0.000 0.000 0.279 243 K C -2.016 174.663 176.600 0.131 0.000 0.969 243 K CA -0.605 55.821 56.287 0.231 0.000 0.868 243 K CB 1.646 34.289 32.500 0.239 0.000 1.457 243 K HN 0.758 nan 8.250 nan 0.000 0.426 244 W N 0.464 121.644 121.300 -0.199 0.000 3.167 244 W HA 0.792 5.452 4.660 -0.000 0.000 0.324 244 W C -2.092 174.307 176.519 -0.199 0.000 1.230 244 W CA -0.994 56.119 57.345 -0.387 0.000 1.184 244 W CB 1.228 30.045 29.460 -1.072 0.000 1.414 244 W HN 0.688 nan 8.180 nan 0.000 0.551 245 A N 2.168 125.203 122.820 0.358 0.000 2.422 245 A HA 0.730 5.050 4.320 0.000 0.000 0.302 245 A C -0.751 177.249 177.584 0.694 0.000 1.041 245 A CA -0.353 51.941 52.037 0.428 0.000 0.708 245 A CB 1.707 20.864 19.000 0.262 0.000 1.257 245 A HN 0.992 nan 8.150 nan 0.000 0.414 246 S N 0.449 116.491 115.700 0.570 0.000 2.634 246 S HA 0.879 5.349 4.470 0.000 0.000 0.296 246 S C -1.052 173.505 174.600 -0.073 0.000 1.104 246 S CA -0.633 57.711 58.200 0.241 0.000 0.920 246 S CB 1.707 64.963 63.200 0.094 0.000 1.111 246 S HN 2.049 nan 8.310 nan 0.000 0.493 247 V N 1.293 120.934 119.914 -0.454 0.000 2.969 247 V HA 0.550 4.670 4.120 0.000 0.000 0.304 247 V C -1.410 174.381 176.094 -0.504 0.000 1.192 247 V CA -0.644 61.357 62.300 -0.497 0.000 0.962 247 V CB 2.155 33.532 31.823 -0.743 0.000 1.045 247 V HN 0.986 nan 8.190 nan 0.000 0.428 248 V N 6.861 126.567 119.914 -0.347 0.000 2.432 248 V HA 0.555 4.675 4.120 0.000 0.000 0.271 248 V C 0.105 175.974 176.094 -0.374 0.000 1.046 248 V CA 0.092 62.200 62.300 -0.321 0.000 0.945 248 V CB 1.260 32.965 31.823 -0.196 0.000 0.992 248 V HN 0.910 nan 8.190 nan 0.000 0.471 249 V N 4.111 123.759 119.914 -0.443 0.000 2.914 249 V HA 0.774 4.894 4.120 0.000 0.000 0.314 249 V C -2.692 173.273 176.094 -0.214 0.000 1.084 249 V CA -2.808 59.218 62.300 -0.458 0.000 0.963 249 V CB 2.236 33.513 31.823 -0.911 0.000 1.025 249 V HN 0.631 nan 8.190 nan 0.000 0.432 250 P HA 0.174 nan 4.420 nan 0.000 0.268 250 P C -0.319 176.991 177.300 0.017 0.000 1.204 250 P CA -0.103 62.989 63.100 -0.013 0.000 0.768 250 P CB 0.765 32.486 31.700 0.036 0.000 0.842 251 L N 3.090 124.321 121.223 0.013 0.000 2.490 251 L HA 0.285 4.625 4.340 0.000 0.000 0.274 251 L C 1.476 178.406 176.870 0.101 0.000 1.201 251 L CA 2.095 56.966 54.840 0.053 0.000 0.869 251 L CB -0.682 41.402 42.059 0.041 0.000 1.123 251 L HN 0.836 nan 8.230 nan 0.000 0.484 252 G N 3.122 112.013 108.800 0.152 0.000 2.383 252 G HA2 -0.285 3.675 3.960 0.000 0.000 0.229 252 G HA3 -0.285 3.675 3.960 0.000 0.000 0.229 252 G C 0.686 175.735 174.900 0.249 0.000 1.089 252 G CA 0.296 45.504 45.100 0.179 0.000 0.640 252 G HN 0.601 nan 8.290 nan 0.000 0.510 253 K N 1.589 122.148 120.400 0.264 0.000 3.226 253 K HA 0.215 4.535 4.320 0.000 0.000 0.268 253 K C 1.102 178.031 176.600 0.547 0.000 1.217 253 K CA 0.159 56.697 56.287 0.418 0.000 1.242 253 K CB 0.371 33.016 32.500 0.242 0.000 1.389 253 K HN 0.563 nan 8.250 nan 0.000 0.406 254 E N 0.637 121.100 120.200 0.438 0.000 2.042 254 E HA -0.139 4.211 4.350 0.000 0.000 0.189 254 E C 0.975 177.845 176.600 0.450 0.000 0.974 254 E CA 1.122 57.775 56.400 0.421 0.000 0.806 254 E CB 0.083 30.081 29.700 0.497 0.000 0.769 254 E HN 0.429 nan 8.360 nan 0.000 0.451 255 Q N -0.071 119.890 119.800 0.268 0.000 2.282 255 Q HA 0.072 4.412 4.340 0.000 0.000 0.205 255 Q C 0.682 176.655 176.000 -0.046 0.000 0.915 255 Q CA 0.241 56.111 55.803 0.112 0.000 0.949 255 Q CB -0.323 28.402 28.738 -0.023 0.000 1.035 255 Q HN 0.301 nan 8.270 nan 0.000 0.484 256 Y N -1.068 119.338 120.300 0.176 0.000 2.523 256 Y HA 0.086 4.636 4.550 0.000 0.000 0.279 256 Y C -0.134 175.707 175.900 -0.097 0.000 1.139 256 Y CA -0.119 57.977 58.100 -0.007 0.000 1.296 256 Y CB 0.342 38.722 38.460 -0.133 0.000 1.045 256 Y HN 0.080 nan 8.280 nan 0.000 0.538 257 Y N 0.254 120.735 120.300 0.302 0.000 2.341 257 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 257 Y C 0.455 176.619 175.900 0.440 0.000 1.014 257 Y CA -1.400 56.912 58.100 0.354 0.000 1.111 257 Y CB 1.279 39.892 38.460 0.255 0.000 1.194 257 Y HN -0.194 nan 8.280 nan 0.000 0.462 258 T N -0.641 114.239 114.554 0.543 0.000 2.863 258 T HA 0.483 4.833 4.350 0.000 0.000 0.285 258 T C -0.852 173.876 174.700 0.046 0.000 1.009 258 T CA -0.909 61.339 62.100 0.248 0.000 0.989 258 T CB 1.203 70.082 68.868 0.018 0.000 1.004 258 T HN 0.803 nan 8.240 nan 0.000 0.455 259 c N 4.480 122.776 118.600 -0.506 0.000 2.319 259 c HA 0.589 5.159 4.570 0.000 0.000 0.335 259 c C -0.230 173.512 174.090 -0.580 0.000 1.274 259 c CA -0.441 55.344 56.329 -0.906 0.000 1.806 259 c CB -0.837 40.791 42.510 -1.470 0.000 2.329 259 c HN 0.999 nan 8.230 nan 0.000 0.524 260 H N 4.014 122.883 119.070 -0.336 0.000 2.457 260 H HA 0.538 5.094 4.556 0.000 0.000 0.335 260 H C -0.675 174.421 175.328 -0.386 0.000 1.115 260 H CA -0.329 55.519 56.048 -0.333 0.000 1.219 260 H CB 1.918 31.533 29.762 -0.246 0.000 1.471 260 H HN 0.571 nan 8.280 nan 0.000 0.491 261 V N 4.528 124.210 119.914 -0.386 0.000 2.448 261 V HA 0.213 4.333 4.120 0.000 0.000 0.295 261 V C -0.939 174.905 176.094 -0.417 0.000 1.025 261 V CA -0.807 61.315 62.300 -0.297 0.000 0.859 261 V CB 0.811 32.508 31.823 -0.210 0.000 0.988 261 V HN 0.604 nan 8.190 nan 0.000 0.431 262 Y N 3.478 123.753 120.300 -0.042 0.000 2.328 262 Y HA 0.741 5.291 4.550 0.000 0.000 0.336 262 Y C -0.054 175.834 175.900 -0.020 0.000 0.960 262 Y CA -0.447 57.637 58.100 -0.027 0.000 1.134 262 Y CB 1.700 40.133 38.460 -0.044 0.000 1.166 262 Y HN 0.788 nan 8.280 nan 0.000 0.464 263 H N 0.892 119.968 119.070 0.010 0.000 3.012 263 H HA 0.181 4.737 4.556 0.000 0.000 0.367 263 H C 0.362 175.686 175.328 -0.006 0.000 1.211 263 H CA -0.770 55.250 56.048 -0.046 0.000 1.139 263 H CB 1.816 31.513 29.762 -0.108 0.000 1.838 263 H HN 0.695 nan 8.280 nan 0.000 0.550 264 Q N 1.518 121.167 119.800 -0.250 0.000 2.291 264 Q HA 0.010 4.350 4.340 0.000 0.000 0.205 264 Q C 1.086 177.136 176.000 0.083 0.000 0.970 264 Q CA 1.357 57.110 55.803 -0.083 0.000 0.876 264 Q CB 0.176 28.817 28.738 -0.162 0.000 0.935 264 Q HN 0.688 nan 8.270 nan 0.000 0.455 265 G N 1.103 110.073 108.800 0.283 0.000 2.813 265 G HA2 0.159 4.119 3.960 0.000 0.000 0.209 265 G HA3 0.159 4.119 3.960 0.000 0.000 0.209 265 G C 0.291 175.276 174.900 0.142 0.000 1.150 265 G CA -0.297 44.943 45.100 0.234 0.000 0.785 265 G HN 0.179 nan 8.290 nan 0.000 0.535 266 L N 1.141 122.441 121.223 0.129 0.000 2.264 266 L HA 0.296 4.636 4.340 0.000 0.000 0.287 266 L C -1.372 175.530 176.870 0.053 0.000 1.039 266 L CA -1.742 53.139 54.840 0.069 0.000 0.829 266 L CB 2.023 44.110 42.059 0.047 0.000 1.211 266 L HN -0.092 nan 8.230 nan 0.000 0.427 267 P HA -0.122 nan 4.420 nan 0.000 0.215 267 P C -0.087 177.230 177.300 0.029 0.000 1.153 267 P CA 1.247 64.367 63.100 0.033 0.000 0.853 267 P CB 0.314 32.030 31.700 0.027 0.000 0.788 268 E N -0.300 119.910 120.200 0.018 0.000 2.165 268 E HA 0.278 4.628 4.350 0.000 0.000 0.266 268 E C -2.452 174.132 176.600 -0.026 0.000 0.889 268 E CA -2.390 54.014 56.400 0.006 0.000 0.756 268 E CB 1.164 30.865 29.700 0.001 0.000 1.131 268 E HN 0.050 nan 8.360 nan 0.000 0.411 269 P HA -0.031 nan 4.420 nan 0.000 0.262 269 P C -0.189 176.999 177.300 -0.187 0.000 1.182 269 P CA 0.325 63.306 63.100 -0.198 0.000 0.761 269 P CB 0.413 31.892 31.700 -0.367 0.000 0.795 270 L N 2.690 123.785 121.223 -0.212 0.000 2.426 270 L HA 0.226 4.566 4.340 0.000 0.000 0.271 270 L C 0.820 177.538 176.870 -0.254 0.000 1.169 270 L CA 0.588 55.320 54.840 -0.180 0.000 0.836 270 L CB 0.191 42.159 42.059 -0.152 0.000 1.112 270 L HN 0.337 nan 8.230 nan 0.000 0.465 271 T N 4.208 118.624 114.554 -0.230 0.000 2.848 271 T HA 0.746 5.096 4.350 0.000 0.000 0.285 271 T C -0.857 173.713 174.700 -0.217 0.000 0.995 271 T CA -0.472 61.421 62.100 -0.345 0.000 0.970 271 T CB 1.522 70.207 68.868 -0.305 0.000 0.976 271 T HN 0.334 nan 8.240 nan 0.000 0.441 272 L N 0.983 122.071 121.223 -0.224 0.000 2.582 272 L HA 0.827 5.167 4.340 0.000 0.000 0.257 272 L C -0.609 176.252 176.870 -0.016 0.000 0.974 272 L CA -1.280 53.505 54.840 -0.092 0.000 0.851 272 L CB 1.556 43.582 42.059 -0.054 0.000 1.424 272 L HN 0.687 nan 8.230 nan 0.000 0.412 273 R N -0.668 119.887 120.500 0.091 0.000 2.950 273 R HA 0.634 4.974 4.340 0.000 0.000 0.253 273 R C -1.437 175.049 176.300 0.310 0.000 1.168 273 R CA -0.769 55.475 56.100 0.240 0.000 1.014 273 R CB 0.982 31.401 30.300 0.199 0.000 1.228 273 R HN 0.719 nan 8.270 nan 0.000 0.487 274 W N 1.850 123.277 121.300 0.211 0.000 2.210 274 W HA 0.115 4.775 4.660 0.000 0.000 0.330 274 W C -0.430 176.148 176.519 0.098 0.000 1.334 274 W CA 0.009 57.457 57.345 0.173 0.000 1.227 274 W CB 0.655 30.231 29.460 0.193 0.000 1.178 274 W HN 0.510 nan 8.180 nan 0.000 0.560 275 E N 7.413 127.343 120.200 -0.451 0.000 2.063 275 E HA 0.226 4.576 4.350 0.000 0.000 0.265 275 E C -1.871 174.108 176.600 -1.036 0.000 0.919 275 E CA -1.723 54.336 56.400 -0.568 0.000 0.756 275 E CB 0.859 30.413 29.700 -0.243 0.000 1.120 275 E HN 0.271 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.467 63.100 -1.055 0.000 0.800 276 P CB 0.000 31.186 31.700 -0.856 0.000 0.726