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 1t0n_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN 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 TLRWEPPP 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.666 174.900 -0.390 0.000 0.946 1 G CA 0.000 44.980 45.100 -0.201 0.000 0.502 2 P HA 0.341 nan 4.420 nan 0.000 0.272 2 P C -1.032 175.961 177.300 -0.511 0.000 1.230 2 P CA 0.147 63.075 63.100 -0.286 0.000 0.788 2 P CB 1.003 32.633 31.700 -0.116 0.000 0.949 3 H N -1.033 118.047 119.070 0.016 0.000 2.949 3 H HA 0.568 5.122 4.556 -0.003 0.000 0.356 3 H C -0.240 175.111 175.328 0.037 0.000 1.212 3 H CA -0.480 55.578 56.048 0.016 0.000 1.136 3 H CB 2.156 31.921 29.762 0.004 0.000 1.869 3 H HN 0.559 nan 8.280 nan 0.000 0.556 4 S N 0.850 116.659 115.700 0.182 0.000 2.537 4 S HA 0.481 4.949 4.470 -0.003 0.000 0.271 4 S C -1.755 172.924 174.600 0.132 0.000 1.148 4 S CA -0.895 57.385 58.200 0.134 0.000 0.868 4 S CB 2.132 65.378 63.200 0.077 0.000 1.115 4 S HN 0.390 nan 8.310 nan 0.000 0.461 5 L N 1.860 123.176 121.223 0.155 0.000 2.406 5 L HA 0.744 5.082 4.340 -0.003 0.000 0.270 5 L C -0.814 176.177 176.870 0.202 0.000 0.982 5 L CA -0.166 54.782 54.840 0.180 0.000 0.843 5 L CB 1.207 43.430 42.059 0.273 0.000 1.225 5 L HN 0.913 nan 8.230 nan 0.000 0.412 6 R N 3.983 124.578 120.500 0.160 0.000 2.725 6 R HA 0.538 4.876 4.340 -0.003 0.000 0.277 6 R C -1.764 174.652 176.300 0.193 0.000 0.987 6 R CA -0.790 55.456 56.100 0.244 0.000 0.901 6 R CB 2.275 32.737 30.300 0.270 0.000 1.207 6 R HN 0.468 nan 8.270 nan 0.000 0.463 7 Y N 1.174 121.751 120.300 0.463 0.000 2.341 7 Y HA 0.426 4.974 4.550 -0.003 0.000 0.338 7 Y C -0.563 175.612 175.900 0.457 0.000 0.965 7 Y CA -0.632 57.740 58.100 0.454 0.000 1.108 7 Y CB 1.259 39.888 38.460 0.281 0.000 1.180 7 Y HN 0.365 nan 8.280 nan 0.000 0.458 8 F N 3.058 123.187 119.950 0.298 0.000 2.361 8 F HA 0.564 5.090 4.527 -0.003 0.000 0.364 8 F C -0.397 175.455 175.800 0.086 0.000 1.117 8 F CA -1.265 56.843 58.000 0.180 0.000 1.071 8 F CB 1.025 40.151 39.000 0.210 0.000 1.188 8 F HN 0.078 nan 8.300 nan 0.000 0.464 9 V N 2.619 122.591 119.914 0.096 0.000 2.628 9 V HA 0.690 4.808 4.120 -0.003 0.000 0.306 9 V C -0.244 175.755 176.094 -0.159 0.000 1.045 9 V CA -0.615 61.592 62.300 -0.155 0.000 0.905 9 V CB 2.201 33.860 31.823 -0.274 0.000 0.997 9 V HN 0.726 nan 8.190 nan 0.000 0.436 10 T N 3.026 117.398 114.554 -0.304 0.000 2.916 10 T HA 0.768 5.116 4.350 -0.003 0.000 0.298 10 T C -0.554 174.058 174.700 -0.146 0.000 1.031 10 T CA -0.415 61.613 62.100 -0.120 0.000 0.993 10 T CB 1.790 70.629 68.868 -0.049 0.000 1.045 10 T HN 1.004 nan 8.240 nan 0.000 0.454 11 A N 2.458 125.353 122.820 0.125 0.000 2.335 11 A HA 0.778 5.096 4.320 -0.003 0.000 0.304 11 A C -0.950 176.764 177.584 0.216 0.000 1.118 11 A CA -0.639 51.559 52.037 0.269 0.000 0.757 11 A CB 1.070 20.410 19.000 0.567 0.000 1.188 11 A HN 0.670 nan 8.150 nan 0.000 0.460 12 V N 2.960 122.970 119.914 0.159 0.000 2.407 12 V HA 0.450 4.568 4.120 -0.003 0.000 0.291 12 V C 0.553 176.714 176.094 0.110 0.000 1.018 12 V CA -0.443 61.925 62.300 0.113 0.000 0.842 12 V CB 1.493 33.351 31.823 0.058 0.000 0.996 12 V HN 1.072 nan 8.190 nan 0.000 0.426 13 S N 5.082 120.853 115.700 0.119 0.000 2.576 13 S HA 0.527 4.995 4.470 -0.003 0.000 0.276 13 S C 0.100 174.732 174.600 0.054 0.000 1.339 13 S CA -0.600 57.662 58.200 0.103 0.000 1.039 13 S CB 0.724 64.006 63.200 0.137 0.000 0.902 13 S HN 0.736 nan 8.310 nan 0.000 0.516 14 R N 1.234 121.762 120.500 0.045 0.000 2.674 14 R HA 0.296 4.634 4.340 -0.003 0.000 0.270 14 R C -2.824 173.488 176.300 0.022 0.000 1.492 14 R CA -1.536 54.577 56.100 0.022 0.000 1.624 14 R CB 0.819 31.131 30.300 0.019 0.000 1.307 14 R HN 0.573 nan 8.270 nan 0.000 0.683 15 P HA -0.125 nan 4.420 nan 0.000 0.261 15 P C 0.858 178.167 177.300 0.015 0.000 1.173 15 P CA 1.499 64.614 63.100 0.026 0.000 0.760 15 P CB 0.866 32.586 31.700 0.032 0.000 0.783 16 G N 2.602 111.411 108.800 0.015 0.000 2.212 16 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.266 16 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.266 16 G C 0.618 175.521 174.900 0.006 0.000 0.978 16 G CA 0.413 45.518 45.100 0.009 0.000 0.632 16 G HN 0.522 nan 8.290 nan 0.000 0.537 17 L N -0.257 120.971 121.223 0.007 0.000 2.817 17 L HA 0.574 4.912 4.340 -0.003 0.000 0.248 17 L C 1.342 178.216 176.870 0.007 0.000 1.133 17 L CA 0.501 55.344 54.840 0.004 0.000 0.935 17 L CB 0.510 42.570 42.059 0.002 0.000 1.266 17 L HN 0.955 nan 8.230 nan 0.000 0.535 18 G N -0.231 108.577 108.800 0.012 0.000 2.325 18 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.285 18 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.285 18 G C -1.326 173.587 174.900 0.023 0.000 1.303 18 G CA -0.875 44.233 45.100 0.014 0.000 0.970 18 G HN -0.159 nan 8.290 nan 0.000 0.490 19 E N 0.619 120.835 120.200 0.026 0.000 2.392 19 E HA 0.400 4.748 4.350 -0.003 0.000 0.256 19 E C -2.045 174.588 176.600 0.054 0.000 1.145 19 E CA -1.133 55.289 56.400 0.038 0.000 0.929 19 E CB 0.264 29.985 29.700 0.034 0.000 0.998 19 E HN 0.195 nan 8.360 nan 0.000 0.442 20 P HA 0.049 nan 4.420 nan 0.000 0.269 20 P C -0.303 177.070 177.300 0.122 0.000 1.209 20 P CA -0.014 63.151 63.100 0.107 0.000 0.776 20 P CB 0.438 32.225 31.700 0.145 0.000 0.876 21 R N 3.015 123.582 120.500 0.111 0.000 2.267 21 R HA 0.403 4.742 4.340 -0.003 0.000 0.319 21 R C -1.530 174.868 176.300 0.164 0.000 1.067 21 R CA -0.126 56.033 56.100 0.098 0.000 0.936 21 R CB -0.782 29.544 30.300 0.043 0.000 1.006 21 R HN 0.343 nan 8.270 nan 0.000 0.452 22 F N 6.180 126.139 119.950 0.015 0.000 2.449 22 F HA 0.574 5.099 4.527 -0.003 0.000 0.342 22 F C -1.072 174.741 175.800 0.021 0.000 1.127 22 F CA -0.955 57.055 58.000 0.017 0.000 0.975 22 F CB 0.938 39.967 39.000 0.048 0.000 1.146 22 F HN 0.428 nan 8.300 nan 0.000 0.444 23 I N 4.700 124.910 120.570 -0.600 0.000 2.533 23 I HA 0.334 4.502 4.170 -0.003 0.000 0.290 23 I C -0.849 174.928 176.117 -0.566 0.000 1.056 23 I CA -0.745 60.308 61.300 -0.412 0.000 1.057 23 I CB 2.179 40.057 38.000 -0.202 0.000 1.240 23 I HN 0.499 nan 8.210 nan 0.000 0.423 24 S N 5.466 120.975 115.700 -0.318 0.000 2.605 24 S HA 0.716 5.184 4.470 -0.003 0.000 0.308 24 S C -1.015 173.623 174.600 0.063 0.000 1.113 24 S CA -0.445 57.664 58.200 -0.152 0.000 1.049 24 S CB 1.224 64.367 63.200 -0.095 0.000 1.001 24 S HN 0.311 nan 8.310 nan 0.000 0.480 25 V N 4.058 124.062 119.914 0.150 0.000 2.487 25 V HA 0.749 4.867 4.120 -0.003 0.000 0.298 25 V C 0.759 176.891 176.094 0.063 0.000 1.028 25 V CA -0.654 61.675 62.300 0.049 0.000 0.860 25 V CB 1.610 33.420 31.823 -0.023 0.000 0.991 25 V HN 0.934 nan 8.190 nan 0.000 0.427 26 G N 3.011 111.686 108.800 -0.208 0.000 2.356 26 G HA2 0.653 4.611 3.960 -0.003 0.000 0.322 26 G HA3 0.653 4.611 3.960 -0.003 0.000 0.322 26 G C -1.618 173.117 174.900 -0.274 0.000 1.125 26 G CA -0.284 44.572 45.100 -0.407 0.000 0.885 26 G HN 0.485 nan 8.290 nan 0.000 0.467 27 Y N 0.578 120.937 120.300 0.098 0.000 2.425 27 Y HA 0.509 5.057 4.550 -0.003 0.000 0.344 27 Y C -0.116 175.838 175.900 0.090 0.000 0.969 27 Y CA -0.897 57.304 58.100 0.168 0.000 1.052 27 Y CB 2.809 41.250 38.460 -0.032 0.000 1.215 27 Y HN 0.334 nan 8.280 nan 0.000 0.451 28 V N 3.230 123.234 119.914 0.150 0.000 2.378 28 V HA 0.253 4.371 4.120 -0.003 0.000 0.288 28 V C -0.831 175.334 176.094 0.119 0.000 1.016 28 V CA -1.067 61.223 62.300 -0.016 0.000 0.840 28 V CB 1.222 32.900 31.823 -0.241 0.000 0.994 28 V HN 0.894 nan 8.190 nan 0.000 0.431 29 D N 4.595 125.069 120.400 0.123 0.000 2.689 29 D HA -0.189 4.449 4.640 -0.003 0.000 0.237 29 D C 0.766 177.139 176.300 0.122 0.000 1.148 29 D CA 1.121 55.196 54.000 0.125 0.000 0.656 29 D CB -1.010 39.882 40.800 0.153 0.000 1.050 29 D HN 0.835 nan 8.370 nan 0.000 0.426 30 N N -2.335 116.436 118.700 0.119 0.000 2.741 30 N HA -0.194 4.545 4.740 -0.003 0.000 0.251 30 N C -0.599 175.067 175.510 0.259 0.000 1.112 30 N CA 1.627 54.726 53.050 0.082 0.000 0.750 30 N CB -1.389 37.090 38.487 -0.014 0.000 1.119 30 N HN 0.387 nan 8.380 nan 0.000 0.561 31 T N 0.714 115.480 114.554 0.353 0.000 2.786 31 T HA 0.214 4.562 4.350 -0.003 0.000 0.283 31 T C 0.186 175.059 174.700 0.289 0.000 0.992 31 T CA -0.574 61.741 62.100 0.357 0.000 0.954 31 T CB 2.417 71.484 68.868 0.333 0.000 0.934 31 T HN 0.094 nan 8.240 nan 0.000 0.440 32 E N 2.459 122.711 120.200 0.086 0.000 2.417 32 E HA 0.090 4.438 4.350 -0.003 0.000 0.261 32 E C 0.000 176.580 176.600 -0.033 0.000 1.000 32 E CA 0.030 56.247 56.400 -0.306 0.000 0.919 32 E CB 0.254 29.750 29.700 -0.340 0.000 0.955 32 E HN 0.684 nan 8.360 nan 0.000 0.455 33 F N 3.911 123.682 119.950 -0.300 0.000 2.834 33 F HA 0.248 4.773 4.527 -0.003 0.000 0.332 33 F C -0.580 175.067 175.800 -0.254 0.000 1.056 33 F CA -0.317 57.491 58.000 -0.320 0.000 1.178 33 F CB 0.246 39.024 39.000 -0.370 0.000 1.037 33 F HN 0.119 nan 8.300 nan 0.000 0.580 34 V N -0.458 118.974 119.914 -0.804 0.000 3.087 34 V HA 0.734 4.852 4.120 -0.003 0.000 0.306 34 V C -1.040 174.965 176.094 -0.149 0.000 1.187 34 V CA -1.154 60.880 62.300 -0.442 0.000 0.999 34 V CB 1.907 33.376 31.823 -0.590 0.000 1.049 34 V HN 0.480 nan 8.190 nan 0.000 0.431 35 R N 2.355 122.910 120.500 0.091 0.000 2.566 35 R HA 0.664 5.002 4.340 -0.003 0.000 0.271 35 R C -2.606 173.690 176.300 -0.007 0.000 1.071 35 R CA -0.542 55.580 56.100 0.037 0.000 0.915 35 R CB 2.369 32.616 30.300 -0.088 0.000 1.228 35 R HN 0.927 nan 8.270 nan 0.000 0.449 36 F N 3.566 123.294 119.950 -0.370 0.000 2.507 36 F HA 0.464 4.990 4.527 -0.003 0.000 0.325 36 F C -1.323 174.305 175.800 -0.287 0.000 1.116 36 F CA -0.530 57.163 58.000 -0.511 0.000 0.930 36 F CB 1.790 40.166 39.000 -1.039 0.000 1.146 36 F HN 0.459 nan 8.300 nan 0.000 0.447 37 D N 3.206 123.113 120.400 -0.823 0.000 2.620 37 D HA 0.134 4.773 4.640 -0.003 0.000 0.252 37 D C 0.459 176.361 176.300 -0.662 0.000 1.207 37 D CA -0.089 53.600 54.000 -0.517 0.000 0.884 37 D CB 2.070 42.682 40.800 -0.313 0.000 1.262 37 D HN 0.586 nan 8.370 nan 0.000 0.552 38 S N 2.289 117.779 115.700 -0.351 0.000 2.537 38 S HA -0.156 4.313 4.470 -0.003 0.000 0.240 38 S C 0.795 175.311 174.600 -0.140 0.000 0.981 38 S CA 0.276 58.371 58.200 -0.176 0.000 0.948 38 S CB -0.104 63.183 63.200 0.145 0.000 0.759 38 S HN 0.397 nan 8.310 nan 0.000 0.531 39 D N 2.042 122.350 120.400 -0.153 0.000 2.767 39 D HA 0.604 5.242 4.640 -0.003 0.000 0.231 39 D C -0.055 176.172 176.300 -0.122 0.000 1.105 39 D CA 0.414 54.350 54.000 -0.106 0.000 1.024 39 D CB -0.353 40.393 40.800 -0.091 0.000 1.123 39 D HN 0.592 nan 8.370 nan 0.000 0.470 40 A N 0.656 123.404 122.820 -0.120 0.000 2.601 40 A HA 0.304 4.622 4.320 -0.003 0.000 0.291 40 A C 0.740 178.279 177.584 -0.076 0.000 1.075 40 A CA -0.711 51.261 52.037 -0.108 0.000 0.671 40 A CB 0.971 19.882 19.000 -0.149 0.000 1.277 40 A HN 0.190 nan 8.150 nan 0.000 0.417 41 E N -0.093 120.071 120.200 -0.059 0.000 2.106 41 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 41 E C 0.158 176.739 176.600 -0.032 0.000 0.984 41 E CA 1.469 57.846 56.400 -0.038 0.000 0.806 41 E CB 0.041 29.722 29.700 -0.033 0.000 0.750 41 E HN 0.507 nan 8.360 nan 0.000 0.458 42 N N 0.793 119.467 118.700 -0.043 0.000 2.752 42 N HA 0.173 4.912 4.740 -0.003 0.000 0.260 42 N C -2.789 172.693 175.510 -0.047 0.000 1.562 42 N CA -1.766 51.269 53.050 -0.026 0.000 0.788 42 N CB 1.183 39.661 38.487 -0.016 0.000 1.192 42 N HN -0.050 nan 8.380 nan 0.000 0.503 43 P HA 0.166 nan 4.420 nan 0.000 0.265 43 P C -0.743 176.544 177.300 -0.021 0.000 1.193 43 P CA 0.138 63.109 63.100 -0.214 0.000 0.765 43 P CB 0.852 32.327 31.700 -0.375 0.000 0.823 44 R N 1.979 122.434 120.500 -0.074 0.000 2.739 44 R HA 0.335 4.673 4.340 -0.003 0.000 0.271 44 R C -0.533 175.903 176.300 0.226 0.000 1.010 44 R CA -0.942 55.267 56.100 0.183 0.000 0.897 44 R CB 0.742 31.101 30.300 0.099 0.000 1.236 44 R HN 0.455 nan 8.270 nan 0.000 0.466 45 Y N 1.294 121.823 120.300 0.381 0.000 2.411 45 Y HA 0.082 4.630 4.550 -0.003 0.000 0.333 45 Y C 0.591 176.587 175.900 0.161 0.000 1.186 45 Y CA 0.850 59.159 58.100 0.348 0.000 1.381 45 Y CB 0.921 39.595 38.460 0.356 0.000 1.273 45 Y HN 0.334 nan 8.280 nan 0.000 0.546 46 E N 5.285 125.618 120.200 0.221 0.000 2.317 46 E HA 0.342 4.690 4.350 -0.003 0.000 0.270 46 E C -2.779 173.724 176.600 -0.162 0.000 0.885 46 E CA -2.562 53.735 56.400 -0.172 0.000 0.760 46 E CB 1.846 31.440 29.700 -0.177 0.000 1.227 46 E HN 0.312 nan 8.360 nan 0.000 0.434 47 P HA 0.135 nan 4.420 nan 0.000 0.275 47 P C -0.035 177.156 177.300 -0.181 0.000 1.227 47 P CA -0.340 62.652 63.100 -0.179 0.000 0.781 47 P CB 0.694 32.248 31.700 -0.243 0.000 0.906 48 R N 1.099 121.488 120.500 -0.185 0.000 2.509 48 R HA 0.473 4.811 4.340 -0.003 0.000 0.297 48 R C -0.048 176.146 176.300 -0.177 0.000 0.951 48 R CA -0.119 55.879 56.100 -0.170 0.000 1.103 48 R CB 0.491 30.689 30.300 -0.170 0.000 1.283 48 R HN 0.457 nan 8.270 nan 0.000 0.534 49 A N 0.994 123.643 122.820 -0.286 0.000 2.398 49 A HA 0.503 4.821 4.320 -0.003 0.000 0.301 49 A C 0.687 178.025 177.584 -0.411 0.000 1.041 49 A CA -0.648 51.157 52.037 -0.385 0.000 0.711 49 A CB 1.664 20.219 19.000 -0.742 0.000 1.240 49 A HN -0.149 nan 8.150 nan 0.000 0.420 50 R N 1.976 122.373 120.500 -0.173 0.000 2.113 50 R HA -0.187 4.151 4.340 -0.003 0.000 0.244 50 R C 1.931 178.237 176.300 0.010 0.000 1.142 50 R CA 2.324 58.394 56.100 -0.050 0.000 0.953 50 R CB -0.503 29.825 30.300 0.047 0.000 0.860 50 R HN 1.003 nan 8.270 nan 0.000 0.438 51 W N -0.729 120.619 121.300 0.080 0.000 2.538 51 W HA -0.067 4.591 4.660 -0.003 0.000 0.254 51 W C 0.998 177.599 176.519 0.137 0.000 1.249 51 W CA 0.183 57.582 57.345 0.091 0.000 1.253 51 W CB -0.678 28.824 29.460 0.070 0.000 1.130 51 W HN -0.057 nan 8.180 nan 0.000 0.618 52 M N 1.386 120.870 119.600 -0.194 0.000 2.492 52 M HA -0.033 4.445 4.480 -0.003 0.000 0.262 52 M C 1.571 178.038 176.300 0.278 0.000 1.090 52 M CA 0.983 56.277 55.300 -0.010 0.000 1.110 52 M CB -0.912 31.604 32.600 -0.139 0.000 1.407 52 M HN 0.118 nan 8.290 nan 0.000 0.470 53 E N -0.078 120.232 120.200 0.183 0.000 2.463 53 E HA -0.182 4.166 4.350 -0.003 0.000 0.201 53 E C 1.634 178.380 176.600 0.244 0.000 1.045 53 E CA 0.452 56.977 56.400 0.208 0.000 0.872 53 E CB -0.052 29.691 29.700 0.070 0.000 0.797 53 E HN 0.606 nan 8.360 nan 0.000 0.538 54 Q N 0.480 120.420 119.800 0.234 0.000 2.297 54 Q HA -0.057 4.281 4.340 -0.003 0.000 0.204 54 Q C 0.261 176.375 176.000 0.189 0.000 0.962 54 Q CA 0.524 56.444 55.803 0.196 0.000 0.879 54 Q CB 0.257 29.113 28.738 0.197 0.000 0.947 54 Q HN 0.172 nan 8.270 nan 0.000 0.462 55 E N 0.741 121.069 120.200 0.212 0.000 2.373 55 E HA 0.150 4.498 4.350 -0.003 0.000 0.267 55 E C 0.120 176.898 176.600 0.298 0.000 1.032 55 E CA 0.075 56.532 56.400 0.095 0.000 0.889 55 E CB 0.874 30.366 29.700 -0.348 0.000 0.984 55 E HN 0.197 nan 8.360 nan 0.000 0.425 56 G N 2.714 111.644 108.800 0.217 0.000 2.616 56 G HA2 0.153 4.111 3.960 -0.003 0.000 0.268 56 G HA3 0.153 4.111 3.960 -0.003 0.000 0.268 56 G C -1.367 173.766 174.900 0.389 0.000 1.213 56 G CA -0.875 44.388 45.100 0.273 0.000 0.926 56 G HN 0.321 nan 8.290 nan 0.000 0.523 57 P HA -0.113 nan 4.420 nan 0.000 0.219 57 P C 1.081 178.549 177.300 0.279 0.000 1.146 57 P CA 1.238 64.551 63.100 0.356 0.000 0.808 57 P CB 0.327 32.156 31.700 0.216 0.000 0.779 58 E N -1.141 119.182 120.200 0.205 0.000 2.106 58 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 58 E C 2.155 178.825 176.600 0.116 0.000 0.984 58 E CA 0.794 57.282 56.400 0.147 0.000 0.806 58 E CB -0.590 29.188 29.700 0.130 0.000 0.750 58 E HN 0.284 nan 8.360 nan 0.000 0.458 59 Y N 0.257 120.539 120.300 -0.030 0.000 2.114 59 Y HA -0.263 4.285 4.550 -0.003 0.000 0.284 59 Y C 1.688 177.413 175.900 -0.292 0.000 1.143 59 Y CA 1.770 59.743 58.100 -0.212 0.000 1.135 59 Y CB -0.564 37.661 38.460 -0.393 0.000 0.980 59 Y HN 0.045 nan 8.280 nan 0.000 0.499 60 W N 0.522 121.854 121.300 0.054 0.000 2.363 60 W HA -0.130 4.528 4.660 -0.002 0.000 0.296 60 W C 2.456 178.948 176.519 -0.045 0.000 1.212 60 W CA 1.292 58.618 57.345 -0.031 0.000 1.260 60 W CB -0.469 29.056 29.460 0.108 0.000 1.131 60 W HN 0.140 nan 8.180 nan 0.000 0.530 61 E N 1.059 121.361 120.200 0.169 0.000 2.047 61 E HA -0.211 4.137 4.350 -0.003 0.000 0.191 61 E C 2.157 178.765 176.600 0.014 0.000 0.987 61 E CA 1.631 58.094 56.400 0.106 0.000 0.799 61 E CB -0.305 29.453 29.700 0.097 0.000 0.752 61 E HN 0.173 nan 8.360 nan 0.000 0.449 62 R N 0.105 120.568 120.500 -0.062 0.000 2.081 62 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 62 R C 1.994 178.177 176.300 -0.195 0.000 1.131 62 R CA 1.629 57.660 56.100 -0.114 0.000 0.960 62 R CB -0.114 30.115 30.300 -0.118 0.000 0.856 62 R HN 0.096 nan 8.270 nan 0.000 0.436 63 E N -0.103 119.882 120.200 -0.359 0.000 2.106 63 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 63 E C 1.985 178.601 176.600 0.027 0.000 0.984 63 E CA 1.715 57.873 56.400 -0.403 0.000 0.806 63 E CB -0.353 28.803 29.700 -0.908 0.000 0.750 63 E HN 0.394 nan 8.360 nan 0.000 0.458 64 T N 1.302 115.938 114.554 0.137 0.000 2.708 64 T HA -0.187 4.161 4.350 -0.003 0.000 0.266 64 T C 1.927 176.612 174.700 -0.024 0.000 1.037 64 T CA 1.634 63.839 62.100 0.175 0.000 1.146 64 T CB -0.161 68.846 68.868 0.231 0.000 0.865 64 T HN 0.060 nan 8.240 nan 0.000 0.435 65 Q N 1.370 121.157 119.800 -0.022 0.000 2.124 65 Q HA -0.052 4.287 4.340 -0.003 0.000 0.202 65 Q C 2.104 178.038 176.000 -0.111 0.000 0.977 65 Q CA 1.692 57.462 55.803 -0.055 0.000 0.850 65 Q CB -0.205 28.513 28.738 -0.033 0.000 0.901 65 Q HN 0.479 nan 8.270 nan 0.000 0.429 66 K N -1.029 119.299 120.400 -0.120 0.000 2.097 66 K HA -0.032 4.286 4.320 -0.003 0.000 0.205 66 K C 1.812 178.297 176.600 -0.193 0.000 1.050 66 K CA 1.091 57.294 56.287 -0.141 0.000 0.938 66 K CB -0.259 32.150 32.500 -0.153 0.000 0.718 66 K HN 0.251 nan 8.250 nan 0.000 0.442 67 A N 1.383 124.045 122.820 -0.262 0.000 1.898 67 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 67 A C 1.778 178.941 177.584 -0.702 0.000 1.181 67 A CA 1.372 53.091 52.037 -0.530 0.000 0.620 67 A CB -0.282 18.029 19.000 -1.149 0.000 0.819 67 A HN 0.261 nan 8.150 nan 0.000 0.442 68 K N -0.574 119.486 120.400 -0.566 0.000 2.211 68 K HA -0.077 4.241 4.320 -0.003 0.000 0.203 68 K C 2.048 178.468 176.600 -0.299 0.000 1.050 68 K CA 0.959 57.028 56.287 -0.363 0.000 0.945 68 K CB -0.323 32.092 32.500 -0.141 0.000 0.732 68 K HN 0.467 nan 8.250 nan 0.000 0.451 69 G N 1.834 110.490 108.800 -0.240 0.000 2.402 69 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 69 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 69 G C 1.362 176.156 174.900 -0.178 0.000 1.162 69 G CA 0.468 45.469 45.100 -0.164 0.000 0.777 69 G HN 0.199 nan 8.290 nan 0.000 0.539 70 N N 0.538 119.100 118.700 -0.230 0.000 2.188 70 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 70 N C 2.024 177.270 175.510 -0.440 0.000 1.018 70 N CA 1.112 54.076 53.050 -0.145 0.000 0.858 70 N CB -0.312 38.142 38.487 -0.055 0.000 0.989 70 N HN 0.604 nan 8.380 nan 0.000 0.426 71 E N 0.793 120.343 120.200 -1.083 0.000 2.058 71 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 71 E C 1.404 177.735 176.600 -0.449 0.000 0.997 71 E CA 1.088 56.627 56.400 -1.434 0.000 0.801 71 E CB 0.180 29.240 29.700 -1.066 0.000 0.746 71 E HN 0.234 nan 8.360 nan 0.000 0.450 72 Q N 0.091 119.733 119.800 -0.263 0.000 2.167 72 Q HA -0.075 4.264 4.340 -0.003 0.000 0.202 72 Q C 2.253 178.238 176.000 -0.026 0.000 0.970 72 Q CA 1.010 56.752 55.803 -0.102 0.000 0.855 72 Q CB -0.322 28.365 28.738 -0.084 0.000 0.911 72 Q HN 0.163 nan 8.270 nan 0.000 0.438 73 S N -0.219 115.484 115.700 0.005 0.000 2.368 73 S HA -0.039 4.429 4.470 -0.003 0.000 0.224 73 S C 1.683 176.349 174.600 0.111 0.000 1.029 73 S CA 0.676 58.915 58.200 0.065 0.000 0.988 73 S CB -0.165 63.100 63.200 0.107 0.000 0.838 73 S HN 0.335 nan 8.310 nan 0.000 0.462 74 F N 1.491 121.426 119.950 -0.026 0.000 2.234 74 F HA 0.070 4.596 4.527 -0.003 0.000 0.299 74 F C 2.545 178.372 175.800 0.046 0.000 1.087 74 F CA 0.973 59.017 58.000 0.073 0.000 1.340 74 F CB -0.146 38.979 39.000 0.208 0.000 1.031 74 F HN 0.134 nan 8.300 nan 0.000 0.500 75 R N 0.458 121.060 120.500 0.169 0.000 2.091 75 R HA -0.153 4.185 4.340 -0.003 0.000 0.238 75 R C 1.988 178.312 176.300 0.040 0.000 1.136 75 R CA 1.740 57.897 56.100 0.096 0.000 0.959 75 R CB -0.506 29.821 30.300 0.045 0.000 0.856 75 R HN 0.164 nan 8.270 nan 0.000 0.437 76 V N 1.607 121.526 119.914 0.007 0.000 2.358 76 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 76 V C 1.745 177.785 176.094 -0.090 0.000 1.047 76 V CA 1.970 64.247 62.300 -0.039 0.000 1.035 76 V CB -0.488 31.309 31.823 -0.043 0.000 0.658 76 V HN 0.364 nan 8.190 nan 0.000 0.452 77 D N 0.314 120.649 120.400 -0.108 0.000 2.123 77 D HA -0.160 4.479 4.640 -0.003 0.000 0.196 77 D C 2.159 178.340 176.300 -0.198 0.000 0.992 77 D CA 1.269 55.146 54.000 -0.204 0.000 0.833 77 D CB -0.230 40.405 40.800 -0.276 0.000 0.954 77 D HN 0.346 nan 8.370 nan 0.000 0.455 78 L N 0.464 121.649 121.223 -0.063 0.000 2.042 78 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 78 L C 2.710 179.543 176.870 -0.062 0.000 1.076 78 L CA 1.167 56.006 54.840 -0.001 0.000 0.749 78 L CB -0.234 41.895 42.059 0.116 0.000 0.893 78 L HN -0.043 nan 8.230 nan 0.000 0.432 79 R N -0.754 119.705 120.500 -0.069 0.000 2.073 79 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 79 R C 2.294 178.485 176.300 -0.181 0.000 1.134 79 R CA 1.881 57.931 56.100 -0.084 0.000 0.952 79 R CB -0.720 29.544 30.300 -0.061 0.000 0.850 79 R HN 0.344 nan 8.270 nan 0.000 0.433 80 T N 2.023 116.414 114.554 -0.272 0.000 2.665 80 T HA -0.140 4.209 4.350 -0.003 0.000 0.268 80 T C 1.892 176.168 174.700 -0.706 0.000 1.035 80 T CA 1.224 63.034 62.100 -0.483 0.000 1.151 80 T CB -0.201 68.336 68.868 -0.551 0.000 0.862 80 T HN 0.160 nan 8.240 nan 0.000 0.438 81 L N 0.375 121.239 121.223 -0.598 0.000 2.201 81 L HA -0.013 4.325 4.340 -0.003 0.000 0.212 81 L C 2.430 179.185 176.870 -0.193 0.000 1.105 81 L CA 0.830 55.353 54.840 -0.527 0.000 0.775 81 L CB -0.619 40.984 42.059 -0.761 0.000 0.913 81 L HN 0.284 nan 8.230 nan 0.000 0.440 82 L N -0.478 120.652 121.223 -0.155 0.000 2.083 82 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 82 L C 2.644 179.505 176.870 -0.015 0.000 1.083 82 L CA 1.359 56.171 54.840 -0.046 0.000 0.752 82 L CB -1.069 40.974 42.059 -0.027 0.000 0.899 82 L HN 0.316 nan 8.230 nan 0.000 0.433 83 G N -1.079 107.669 108.800 -0.087 0.000 2.404 83 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.215 83 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.215 83 G C 1.345 176.279 174.900 0.057 0.000 1.174 83 G CA 0.266 45.346 45.100 -0.032 0.000 0.780 83 G HN 0.175 nan 8.290 nan 0.000 0.537 84 Y N -0.006 120.201 120.300 -0.154 0.000 2.165 84 Y HA -0.045 4.503 4.550 -0.003 0.000 0.286 84 Y C 2.195 177.898 175.900 -0.329 0.000 1.155 84 Y CA 0.194 58.120 58.100 -0.291 0.000 1.164 84 Y CB -0.837 37.346 38.460 -0.460 0.000 0.978 84 Y HN 0.319 nan 8.280 nan 0.000 0.513 85 Y N -0.202 120.155 120.300 0.095 0.000 2.457 85 Y HA 0.125 4.674 4.550 -0.003 0.000 0.263 85 Y C 1.016 176.943 175.900 0.045 0.000 1.164 85 Y CA -0.010 58.131 58.100 0.068 0.000 1.274 85 Y CB -0.449 38.061 38.460 0.083 0.000 1.097 85 Y HN 0.194 nan 8.280 nan 0.000 0.523 86 N N 1.615 120.400 118.700 0.141 0.000 2.714 86 N HA -0.236 4.503 4.740 -0.003 0.000 0.253 86 N C -0.907 174.665 175.510 0.104 0.000 1.024 86 N CA 0.038 53.145 53.050 0.094 0.000 0.726 86 N CB -0.641 37.891 38.487 0.075 0.000 0.908 86 N HN 0.524 nan 8.380 nan 0.000 0.542 87 Q N 0.255 120.116 119.800 0.102 0.000 2.248 87 Q HA 0.407 4.745 4.340 -0.003 0.000 0.263 87 Q C -0.049 176.006 176.000 0.093 0.000 1.007 87 Q CA -0.658 55.205 55.803 0.099 0.000 0.877 87 Q CB 1.781 30.556 28.738 0.061 0.000 1.315 87 Q HN 0.307 nan 8.270 nan 0.000 0.454 88 S N 0.199 115.968 115.700 0.116 0.000 2.579 88 S HA 0.035 4.503 4.470 -0.003 0.000 0.275 88 S C 0.532 175.203 174.600 0.119 0.000 1.345 88 S CA -0.108 58.151 58.200 0.099 0.000 1.031 88 S CB 0.471 63.724 63.200 0.087 0.000 0.892 88 S HN 0.545 nan 8.310 nan 0.000 0.529 89 K N 2.610 123.060 120.400 0.083 0.000 2.444 89 K HA 0.094 4.412 4.320 -0.003 0.000 0.193 89 K C 1.674 178.320 176.600 0.077 0.000 1.024 89 K CA 0.571 56.907 56.287 0.082 0.000 1.077 89 K CB -0.077 32.454 32.500 0.052 0.000 0.833 89 K HN 0.725 nan 8.250 nan 0.000 0.517 90 G N 1.237 110.077 108.800 0.067 0.000 2.777 90 G HA2 0.019 3.977 3.960 -0.003 0.000 0.211 90 G HA3 0.019 3.977 3.960 -0.003 0.000 0.211 90 G C 0.551 175.466 174.900 0.025 0.000 1.149 90 G CA -0.059 45.065 45.100 0.041 0.000 0.785 90 G HN 0.262 nan 8.290 nan 0.000 0.536 91 G N -0.270 108.555 108.800 0.042 0.000 2.437 91 G HA2 0.428 4.386 3.960 -0.003 0.000 0.319 91 G HA3 0.428 4.386 3.960 -0.003 0.000 0.319 91 G C -0.442 174.352 174.900 -0.177 0.000 1.158 91 G CA -0.153 44.904 45.100 -0.071 0.000 0.899 91 G HN 0.154 nan 8.290 nan 0.000 0.502 92 S N -0.013 115.502 115.700 -0.308 0.000 2.525 92 S HA 0.533 5.002 4.470 -0.003 0.000 0.278 92 S C -0.509 173.744 174.600 -0.578 0.000 1.234 92 S CA -0.679 57.358 58.200 -0.271 0.000 1.058 92 S CB 0.215 63.324 63.200 -0.153 0.000 0.983 92 S HN 0.570 nan 8.310 nan 0.000 0.495 93 H N 1.638 120.699 119.070 -0.016 0.000 2.928 93 H HA 0.462 5.016 4.556 -0.003 0.000 0.371 93 H C -0.799 174.510 175.328 -0.031 0.000 1.186 93 H CA -0.568 55.428 56.048 -0.087 0.000 1.134 93 H CB 1.920 31.663 29.762 -0.032 0.000 1.824 93 H HN 0.529 nan 8.280 nan 0.000 0.554 94 T N 2.434 116.996 114.554 0.013 0.000 2.861 94 T HA 0.518 4.866 4.350 -0.003 0.000 0.287 94 T C 0.292 175.091 174.700 0.165 0.000 1.003 94 T CA -0.578 61.569 62.100 0.079 0.000 0.977 94 T CB 1.180 70.061 68.868 0.021 0.000 0.996 94 T HN 0.287 nan 8.240 nan 0.000 0.448 95 I N 2.725 123.459 120.570 0.274 0.000 2.433 95 I HA 0.438 4.606 4.170 -0.003 0.000 0.292 95 I C -0.233 176.068 176.117 0.307 0.000 1.001 95 I CA -0.743 60.763 61.300 0.344 0.000 1.119 95 I CB 2.003 40.230 38.000 0.378 0.000 1.289 95 I HN 0.435 nan 8.210 nan 0.000 0.438 96 Q N 4.517 124.464 119.800 0.246 0.000 2.397 96 Q HA 0.768 5.106 4.340 -0.003 0.000 0.275 96 Q C -1.551 174.484 176.000 0.059 0.000 1.090 96 Q CA -0.808 55.087 55.803 0.153 0.000 0.809 96 Q CB 3.658 32.457 28.738 0.102 0.000 1.362 96 Q HN 0.375 nan 8.270 nan 0.000 0.431 97 V N 2.326 122.221 119.914 -0.032 0.000 2.888 97 V HA 0.549 4.667 4.120 -0.003 0.000 0.309 97 V C -0.963 175.026 176.094 -0.175 0.000 1.114 97 V CA -0.642 61.537 62.300 -0.201 0.000 0.940 97 V CB 2.181 33.823 31.823 -0.303 0.000 1.021 97 V HN 0.664 nan 8.190 nan 0.000 0.426 98 I N 2.882 123.338 120.570 -0.190 0.000 2.410 98 I HA 0.579 4.747 4.170 -0.003 0.000 0.286 98 I C -0.353 175.767 176.117 0.005 0.000 1.009 98 I CA -0.122 60.995 61.300 -0.305 0.000 1.111 98 I CB 1.924 39.626 38.000 -0.498 0.000 1.262 98 I HN 0.634 nan 8.210 nan 0.000 0.443 99 S N 4.417 120.198 115.700 0.135 0.000 2.594 99 S HA 0.945 5.413 4.470 -0.003 0.000 0.296 99 S C -0.499 174.351 174.600 0.416 0.000 1.124 99 S CA -0.213 58.162 58.200 0.291 0.000 1.011 99 S CB 1.602 64.960 63.200 0.264 0.000 1.016 99 S HN 0.989 nan 8.310 nan 0.000 0.485 100 G N 1.675 110.743 108.800 0.446 0.000 2.317 100 G HA2 0.435 4.393 3.960 -0.003 0.000 0.293 100 G HA3 0.435 4.393 3.960 -0.003 0.000 0.293 100 G C -0.895 174.248 174.900 0.405 0.000 1.287 100 G CA 0.023 45.385 45.100 0.436 0.000 0.850 100 G HN 1.630 nan 8.290 nan 0.000 0.515 101 c N -1.357 117.427 118.600 0.307 0.000 2.889 101 c HA 0.935 5.503 4.570 -0.003 0.000 0.307 101 c C -0.515 173.717 174.090 0.236 0.000 1.251 101 c CA -0.953 55.542 56.329 0.278 0.000 1.593 101 c CB 1.595 44.201 42.510 0.161 0.000 2.104 101 c HN 1.039 nan 8.230 nan 0.000 0.476 102 E N 0.844 121.193 120.200 0.249 0.000 2.234 102 E HA 0.672 5.020 4.350 -0.003 0.000 0.266 102 E C -0.879 175.803 176.600 0.136 0.000 0.877 102 E CA -0.480 56.037 56.400 0.194 0.000 0.758 102 E CB 2.130 31.985 29.700 0.258 0.000 1.170 102 E HN 0.933 nan 8.360 nan 0.000 0.415 103 V N 0.813 120.795 119.914 0.113 0.000 3.046 103 V HA 0.894 5.012 4.120 -0.003 0.000 0.316 103 V C 0.380 176.510 176.094 0.060 0.000 1.104 103 V CA -0.444 61.906 62.300 0.084 0.000 1.006 103 V CB 1.428 33.304 31.823 0.089 0.000 1.058 103 V HN 0.666 nan 8.190 nan 0.000 0.440 104 G N 0.608 109.432 108.800 0.040 0.000 2.543 104 G HA2 0.415 4.373 3.960 -0.003 0.000 0.290 104 G HA3 0.415 4.373 3.960 -0.003 0.000 0.290 104 G C 0.695 175.613 174.900 0.029 0.000 1.310 104 G CA 0.096 45.204 45.100 0.014 0.000 1.025 104 G HN 0.980 nan 8.290 nan 0.000 0.502 105 S N 0.103 115.805 115.700 0.004 0.000 2.474 105 S HA -0.093 4.375 4.470 -0.003 0.000 0.235 105 S C 1.712 176.336 174.600 0.040 0.000 0.997 105 S CA 1.342 59.558 58.200 0.027 0.000 0.949 105 S CB -0.105 63.093 63.200 -0.003 0.000 0.766 105 S HN 0.767 nan 8.310 nan 0.000 0.517 106 D N 0.052 120.466 120.400 0.024 0.000 2.339 106 D HA 0.167 4.805 4.640 -0.003 0.000 0.217 106 D C 1.332 177.641 176.300 0.015 0.000 1.050 106 D CA 0.799 54.808 54.000 0.014 0.000 0.856 106 D CB -0.380 40.423 40.800 0.005 0.000 0.922 106 D HN 0.389 nan 8.370 nan 0.000 0.518 107 G N 0.681 109.501 108.800 0.033 0.000 2.195 107 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.246 107 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.246 107 G C 0.317 175.227 174.900 0.017 0.000 0.984 107 G CA -0.104 45.011 45.100 0.026 0.000 0.633 107 G HN 0.415 nan 8.290 nan 0.000 0.525 108 R N -0.333 120.177 120.500 0.016 0.000 2.531 108 R HA 0.541 4.879 4.340 -0.003 0.000 0.273 108 R C 0.302 176.615 176.300 0.022 0.000 1.070 108 R CA -0.847 55.259 56.100 0.011 0.000 1.112 108 R CB 1.095 31.398 30.300 0.004 0.000 1.049 108 R HN 0.237 nan 8.270 nan 0.000 0.508 109 L N 2.744 123.978 121.223 0.020 0.000 2.513 109 L HA -0.019 4.319 4.340 -0.003 0.000 0.272 109 L C 0.529 177.416 176.870 0.029 0.000 1.187 109 L CA 0.829 55.688 54.840 0.032 0.000 0.895 109 L CB 0.332 42.405 42.059 0.023 0.000 1.147 109 L HN 0.662 nan 8.230 nan 0.000 0.483 110 L N 4.131 125.381 121.223 0.046 0.000 2.388 110 L HA 0.333 4.671 4.340 -0.003 0.000 0.209 110 L C 0.789 177.674 176.870 0.026 0.000 1.061 110 L CA 0.028 54.889 54.840 0.035 0.000 0.834 110 L CB 0.127 42.213 42.059 0.045 0.000 1.029 110 L HN 0.684 nan 8.230 nan 0.000 0.473 111 R N -0.810 119.722 120.500 0.053 0.000 2.604 111 R HA 0.455 4.793 4.340 -0.003 0.000 0.261 111 R C -1.281 175.033 176.300 0.023 0.000 1.080 111 R CA -0.385 55.706 56.100 -0.016 0.000 0.917 111 R CB 1.745 32.011 30.300 -0.058 0.000 1.252 111 R HN 0.000 nan 8.270 nan 0.000 0.456 112 G N 2.017 110.756 108.800 -0.102 0.000 2.432 112 G HA2 0.611 4.570 3.960 -0.003 0.000 0.331 112 G HA3 0.611 4.570 3.960 -0.003 0.000 0.331 112 G C -1.767 173.048 174.900 -0.141 0.000 1.170 112 G CA -0.278 44.837 45.100 0.025 0.000 0.943 112 G HN 0.351 nan 8.290 nan 0.000 0.483 113 Y N -0.517 119.857 120.300 0.123 0.000 2.425 113 Y HA 0.608 5.156 4.550 -0.003 0.000 0.344 113 Y C 0.082 176.084 175.900 0.171 0.000 0.969 113 Y CA -1.017 57.159 58.100 0.127 0.000 1.052 113 Y CB 3.025 41.553 38.460 0.114 0.000 1.215 113 Y HN 0.477 nan 8.280 nan 0.000 0.451 114 Q N 3.029 123.020 119.800 0.317 0.000 3.737 114 Q HA 0.242 4.580 4.340 -0.003 0.000 0.182 114 Q C -1.858 174.412 176.000 0.450 0.000 0.855 114 Q CA -0.490 55.529 55.803 0.361 0.000 0.781 114 Q CB 0.716 29.673 28.738 0.366 0.000 1.464 114 Q HN 0.728 nan 8.270 nan 0.000 0.462 115 Q N 1.052 121.070 119.800 0.363 0.000 2.365 115 Q HA 0.621 4.959 4.340 -0.003 0.000 0.269 115 Q C -1.069 175.146 176.000 0.358 0.000 1.061 115 Q CA -0.922 55.119 55.803 0.398 0.000 0.816 115 Q CB 1.944 30.842 28.738 0.268 0.000 1.325 115 Q HN 0.320 nan 8.270 nan 0.000 0.446 116 Y N 0.129 120.621 120.300 0.320 0.000 2.509 116 Y HA 0.778 5.326 4.550 -0.003 0.000 0.341 116 Y C -0.441 175.643 175.900 0.306 0.000 1.038 116 Y CA -0.680 57.610 58.100 0.316 0.000 1.089 116 Y CB 2.682 41.372 38.460 0.384 0.000 1.241 116 Y HN 0.897 nan 8.280 nan 0.000 0.468 117 A N 1.769 124.833 122.820 0.407 0.000 2.486 117 A HA 0.652 4.970 4.320 -0.003 0.000 0.300 117 A C -2.506 175.282 177.584 0.340 0.000 1.048 117 A CA -0.632 51.610 52.037 0.341 0.000 0.696 117 A CB 1.122 20.249 19.000 0.212 0.000 1.278 117 A HN 0.601 nan 8.150 nan 0.000 0.405 118 Y N 1.534 121.929 120.300 0.158 0.000 2.350 118 Y HA 0.448 4.996 4.550 -0.003 0.000 0.338 118 Y C -0.176 175.751 175.900 0.045 0.000 0.961 118 Y CA -0.940 57.191 58.100 0.052 0.000 1.100 118 Y CB 1.165 39.612 38.460 -0.022 0.000 1.179 118 Y HN 0.882 nan 8.280 nan 0.000 0.454 119 D N 4.547 124.723 120.400 -0.373 0.000 2.708 119 D HA -0.190 4.449 4.640 -0.003 0.000 0.236 119 D C 1.191 177.429 176.300 -0.103 0.000 1.146 119 D CA 1.933 55.749 54.000 -0.307 0.000 0.662 119 D CB -1.129 39.391 40.800 -0.465 0.000 1.059 119 D HN 1.247 nan 8.370 nan 0.000 0.428 120 G N -1.975 106.816 108.800 -0.014 0.000 2.179 120 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.260 120 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.260 120 G C 0.471 175.407 174.900 0.061 0.000 0.977 120 G CA 0.442 45.559 45.100 0.027 0.000 0.641 120 G HN 0.626 nan 8.290 nan 0.000 0.533 121 C N 0.976 120.330 119.300 0.091 0.000 2.507 121 C HA 0.612 5.071 4.460 -0.003 0.000 0.319 121 C C 0.188 175.299 174.990 0.201 0.000 1.208 121 C CA -1.296 57.798 59.018 0.126 0.000 1.619 121 C CB 1.458 29.267 27.740 0.114 0.000 2.230 121 C HN 0.451 nan 8.230 nan 0.000 0.492 122 D N 0.561 121.071 120.400 0.184 0.000 2.571 122 D HA -0.001 4.637 4.640 -0.003 0.000 0.231 122 D C -0.018 176.459 176.300 0.295 0.000 1.133 122 D CA 0.672 54.806 54.000 0.224 0.000 0.862 122 D CB 0.483 41.382 40.800 0.164 0.000 1.179 122 D HN 0.716 nan 8.370 nan 0.000 0.474 123 Y N 2.457 122.883 120.300 0.211 0.000 2.583 123 Y HA 0.401 4.949 4.550 -0.003 0.000 0.270 123 Y C 0.184 176.165 175.900 0.134 0.000 1.113 123 Y CA 0.086 58.302 58.100 0.192 0.000 1.307 123 Y CB 0.630 39.230 38.460 0.232 0.000 1.369 123 Y HN 0.428 nan 8.280 nan 0.000 0.506 124 I N 0.487 121.190 120.570 0.222 0.000 2.918 124 I HA 0.650 4.818 4.170 -0.003 0.000 0.301 124 I C -1.919 174.450 176.117 0.419 0.000 1.312 124 I CA -0.991 60.397 61.300 0.146 0.000 1.007 124 I CB 2.130 40.075 38.000 -0.092 0.000 1.281 124 I HN 0.186 nan 8.210 nan 0.000 0.440 125 A N 5.528 128.619 122.820 0.451 0.000 2.574 125 A HA 0.647 4.965 4.320 -0.003 0.000 0.297 125 A C -1.957 175.892 177.584 0.441 0.000 1.062 125 A CA -0.509 51.812 52.037 0.472 0.000 0.686 125 A CB 1.669 20.842 19.000 0.288 0.000 1.285 125 A HN 0.623 nan 8.150 nan 0.000 0.403 126 L N 1.834 123.221 121.223 0.274 0.000 2.360 126 L HA 0.318 4.656 4.340 -0.003 0.000 0.276 126 L C 0.285 177.063 176.870 -0.154 0.000 1.121 126 L CA 0.241 54.943 54.840 -0.231 0.000 0.845 126 L CB -0.117 41.727 42.059 -0.358 0.000 1.143 126 L HN 0.770 nan 8.230 nan 0.000 0.452 127 N N 3.208 121.780 118.700 -0.213 0.000 2.399 127 N HA 0.033 4.772 4.740 -0.003 0.000 0.250 127 N C 0.605 176.019 175.510 -0.160 0.000 1.272 127 N CA -0.252 52.716 53.050 -0.136 0.000 0.928 127 N CB 0.525 38.943 38.487 -0.115 0.000 1.158 127 N HN 0.672 nan 8.380 nan 0.000 0.463 128 E N 0.555 120.678 120.200 -0.128 0.000 2.097 128 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 128 E C 0.891 177.421 176.600 -0.117 0.000 1.000 128 E CA 1.573 57.894 56.400 -0.132 0.000 0.804 128 E CB -0.188 29.450 29.700 -0.103 0.000 0.740 128 E HN 0.656 nan 8.360 nan 0.000 0.454 129 D N 0.633 120.969 120.400 -0.107 0.000 2.354 129 D HA -0.184 4.454 4.640 -0.003 0.000 0.216 129 D C 0.896 177.127 176.300 -0.116 0.000 0.970 129 D CA 0.488 54.431 54.000 -0.095 0.000 0.905 129 D CB -0.455 40.295 40.800 -0.082 0.000 0.903 129 D HN 0.218 nan 8.370 nan 0.000 0.508 130 L N -1.776 119.349 121.223 -0.162 0.000 3.843 130 L HA -0.306 4.032 4.340 -0.003 0.000 0.411 130 L C 0.904 177.646 176.870 -0.212 0.000 1.205 130 L CA 0.823 55.548 54.840 -0.191 0.000 0.945 130 L CB -1.584 40.408 42.059 -0.112 0.000 1.929 130 L HN 0.223 nan 8.230 nan 0.000 0.934 131 K N -1.460 118.796 120.400 -0.241 0.000 2.585 131 K HA 0.157 4.475 4.320 -0.003 0.000 0.210 131 K C 0.775 177.223 176.600 -0.253 0.000 1.504 131 K CA 0.866 57.037 56.287 -0.194 0.000 1.029 131 K CB 1.136 33.578 32.500 -0.098 0.000 1.332 131 K HN 0.459 nan 8.250 nan 0.000 0.569 132 T N -1.749 112.622 114.554 -0.306 0.000 2.942 132 T HA 0.574 4.922 4.350 -0.003 0.000 0.289 132 T C -1.061 173.397 174.700 -0.402 0.000 1.044 132 T CA -0.818 61.139 62.100 -0.239 0.000 1.023 132 T CB 1.263 70.090 68.868 -0.068 0.000 1.123 132 T HN 0.069 nan 8.240 nan 0.000 0.512 133 W N 0.018 121.356 121.300 0.063 0.000 2.706 133 W HA 0.596 5.254 4.660 -0.003 0.000 0.346 133 W C -0.372 176.168 176.519 0.036 0.000 1.071 133 W CA -0.770 56.622 57.345 0.077 0.000 1.206 133 W CB 1.934 31.461 29.460 0.112 0.000 1.413 133 W HN 0.588 nan 8.180 nan 0.000 0.542 134 T N 2.397 117.119 114.554 0.280 0.000 2.809 134 T HA 0.608 4.956 4.350 -0.003 0.000 0.296 134 T C -0.260 174.505 174.700 0.108 0.000 1.015 134 T CA -0.463 61.725 62.100 0.146 0.000 0.954 134 T CB 0.567 69.497 68.868 0.104 0.000 0.950 134 T HN 0.498 nan 8.240 nan 0.000 0.450 135 A N 2.181 125.015 122.820 0.024 0.000 2.309 135 A HA 0.763 5.081 4.320 -0.003 0.000 0.298 135 A C 1.295 178.833 177.584 -0.076 0.000 1.165 135 A CA -0.479 51.499 52.037 -0.099 0.000 0.821 135 A CB 0.492 19.386 19.000 -0.177 0.000 1.102 135 A HN 0.936 nan 8.150 nan 0.000 0.500 136 A N 1.753 124.513 122.820 -0.100 0.000 2.030 136 A HA 0.362 4.680 4.320 -0.003 0.000 0.215 136 A C 0.586 178.157 177.584 -0.021 0.000 1.164 136 A CA 1.487 53.511 52.037 -0.021 0.000 0.697 136 A CB -0.228 18.797 19.000 0.043 0.000 0.827 136 A HN 0.928 nan 8.150 nan 0.000 0.457 137 D N -4.028 116.325 120.400 -0.078 0.000 2.752 137 D HA 0.328 4.966 4.640 -0.003 0.000 0.313 137 D C 0.590 176.812 176.300 -0.130 0.000 1.225 137 D CA -0.688 53.288 54.000 -0.041 0.000 0.976 137 D CB -0.087 40.764 40.800 0.085 0.000 1.443 137 D HN -0.184 nan 8.370 nan 0.000 0.515 138 M N 0.077 119.609 119.600 -0.114 0.000 2.149 138 M HA -0.010 4.469 4.480 -0.003 0.000 0.261 138 M C 2.010 178.126 176.300 -0.307 0.000 1.064 138 M CA 1.896 57.085 55.300 -0.184 0.000 1.102 138 M CB -1.562 30.950 32.600 -0.147 0.000 1.369 138 M HN 0.694 nan 8.290 nan 0.000 0.408 139 A N 0.316 122.923 122.820 -0.355 0.000 1.877 139 A HA 0.003 4.322 4.320 -0.003 0.000 0.216 139 A C 2.438 179.734 177.584 -0.480 0.000 1.186 139 A CA 2.112 53.842 52.037 -0.511 0.000 0.620 139 A CB -0.948 17.639 19.000 -0.689 0.000 0.822 139 A HN 0.480 nan 8.150 nan 0.000 0.443 140 A N -0.392 122.094 122.820 -0.557 0.000 2.024 140 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 140 A C 2.106 179.357 177.584 -0.555 0.000 1.164 140 A CA 1.422 52.927 52.037 -0.888 0.000 0.643 140 A CB -0.589 17.811 19.000 -1.000 0.000 0.806 140 A HN 0.494 nan 8.150 nan 0.000 0.451 141 L N -0.583 120.396 121.223 -0.406 0.000 2.083 141 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 141 L C 2.391 179.066 176.870 -0.324 0.000 1.083 141 L CA 1.119 55.778 54.840 -0.302 0.000 0.752 141 L CB -0.491 41.428 42.059 -0.234 0.000 0.899 141 L HN 0.416 nan 8.230 nan 0.000 0.433 142 I N -0.711 119.594 120.570 -0.443 0.000 2.179 142 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 142 I C 2.472 178.359 176.117 -0.384 0.000 1.088 142 I CA 1.577 62.602 61.300 -0.458 0.000 1.357 142 I CB -0.655 36.846 38.000 -0.832 0.000 1.051 142 I HN 0.236 nan 8.210 nan 0.000 0.409 143 T N 0.533 114.800 114.554 -0.479 0.000 2.777 143 T HA -0.213 4.135 4.350 -0.003 0.000 0.266 143 T C 1.923 176.127 174.700 -0.827 0.000 1.040 143 T CA 1.404 63.085 62.100 -0.699 0.000 1.141 143 T CB -0.200 68.171 68.868 -0.828 0.000 0.868 143 T HN 0.288 nan 8.240 nan 0.000 0.444 144 K N 0.372 120.407 120.400 -0.608 0.000 2.044 144 K HA -0.241 4.077 4.320 -0.003 0.000 0.210 144 K C 2.322 178.778 176.600 -0.240 0.000 1.049 144 K CA 1.513 57.538 56.287 -0.437 0.000 0.927 144 K CB -0.284 32.086 32.500 -0.216 0.000 0.713 144 K HN 0.479 nan 8.250 nan 0.000 0.443 145 H N 0.862 119.786 119.070 -0.244 0.000 2.353 145 H HA -0.093 4.461 4.556 -0.003 0.000 0.300 145 H C 1.626 176.891 175.328 -0.106 0.000 1.090 145 H CA 1.863 57.827 56.048 -0.139 0.000 1.327 145 H CB 0.262 29.938 29.762 -0.144 0.000 1.383 145 H HN 0.199 nan 8.280 nan 0.000 0.508 146 K N -0.286 120.005 120.400 -0.182 0.000 2.057 146 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 146 K C 2.191 178.783 176.600 -0.014 0.000 1.049 146 K CA 1.284 57.490 56.287 -0.135 0.000 0.931 146 K CB -0.135 32.309 32.500 -0.093 0.000 0.714 146 K HN 0.345 nan 8.250 nan 0.000 0.440 147 W N 2.001 123.123 121.300 -0.297 0.000 2.402 147 W HA -0.051 4.607 4.660 -0.003 0.000 0.286 147 W C 1.729 178.172 176.519 -0.128 0.000 1.221 147 W CA 0.513 57.673 57.345 -0.308 0.000 1.257 147 W CB -0.565 28.461 29.460 -0.724 0.000 1.120 147 W HN 0.222 nan 8.180 nan 0.000 0.551 148 E N -0.234 120.017 120.200 0.085 0.000 2.106 148 E HA -0.199 4.149 4.350 -0.003 0.000 0.192 148 E C 2.008 178.626 176.600 0.031 0.000 0.984 148 E CA 1.108 57.587 56.400 0.130 0.000 0.806 148 E CB -0.310 29.438 29.700 0.079 0.000 0.750 148 E HN 0.398 nan 8.360 nan 0.000 0.458 149 Q N 0.139 119.883 119.800 -0.093 0.000 2.079 149 Q HA -0.051 4.287 4.340 -0.003 0.000 0.200 149 Q C 2.017 178.007 176.000 -0.017 0.000 0.974 149 Q CA 1.191 56.936 55.803 -0.097 0.000 0.840 149 Q CB -0.024 28.594 28.738 -0.200 0.000 0.898 149 Q HN 0.181 nan 8.270 nan 0.000 0.430 150 A N 0.204 123.033 122.820 0.015 0.000 2.238 150 A HA 0.243 4.561 4.320 -0.003 0.000 0.208 150 A C 1.357 178.966 177.584 0.042 0.000 1.177 150 A CA 0.704 52.760 52.037 0.030 0.000 0.804 150 A CB -0.397 18.630 19.000 0.045 0.000 0.823 150 A HN 0.445 nan 8.150 nan 0.000 0.482 151 G N 0.121 108.965 108.800 0.074 0.000 2.273 151 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.280 151 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.280 151 G C 0.550 175.511 174.900 0.102 0.000 1.047 151 G CA 0.947 46.102 45.100 0.093 0.000 0.869 151 G HN 0.609 nan 8.290 nan 0.000 0.502 152 E N 0.239 120.514 120.200 0.124 0.000 2.110 152 E HA 0.077 4.425 4.350 -0.003 0.000 0.193 152 E C 2.699 179.435 176.600 0.227 0.000 0.988 152 E CA 2.320 58.749 56.400 0.048 0.000 0.804 152 E CB -0.558 28.970 29.700 -0.287 0.000 0.745 152 E HN 1.034 nan 8.360 nan 0.000 0.458 153 A N 0.447 123.515 122.820 0.412 0.000 1.940 153 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 153 A C 2.030 179.642 177.584 0.047 0.000 1.176 153 A CA 1.919 54.040 52.037 0.140 0.000 0.631 153 A CB -0.650 18.315 19.000 -0.058 0.000 0.814 153 A HN 0.317 nan 8.150 nan 0.000 0.446 154 E N -0.674 119.567 120.200 0.068 0.000 2.106 154 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 154 E C 2.170 178.801 176.600 0.052 0.000 0.984 154 E CA 1.234 57.659 56.400 0.043 0.000 0.806 154 E CB -0.219 29.507 29.700 0.042 0.000 0.750 154 E HN 0.633 nan 8.360 nan 0.000 0.458 155 R N 0.420 120.953 120.500 0.055 0.000 2.081 155 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 155 R C 2.088 178.442 176.300 0.090 0.000 1.131 155 R CA 1.078 57.210 56.100 0.053 0.000 0.960 155 R CB -0.207 30.101 30.300 0.012 0.000 0.856 155 R HN 0.191 nan 8.270 nan 0.000 0.436 156 L N 0.012 121.289 121.223 0.090 0.000 2.093 156 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 156 L C 2.860 179.833 176.870 0.171 0.000 1.085 156 L CA 1.198 56.127 54.840 0.148 0.000 0.755 156 L CB -0.432 41.702 42.059 0.125 0.000 0.904 156 L HN 0.237 nan 8.230 nan 0.000 0.435 157 R N 0.375 120.926 120.500 0.085 0.000 2.081 157 R HA -0.185 4.153 4.340 -0.003 0.000 0.235 157 R C 2.339 178.684 176.300 0.076 0.000 1.131 157 R CA 1.454 57.587 56.100 0.056 0.000 0.960 157 R CB -0.225 30.082 30.300 0.011 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.436 158 A N 0.121 122.995 122.820 0.090 0.000 1.902 158 A HA -0.237 4.082 4.320 -0.003 0.000 0.217 158 A C 2.008 179.666 177.584 0.123 0.000 1.181 158 A CA 1.466 53.556 52.037 0.088 0.000 0.623 158 A CB -0.888 18.164 19.000 0.087 0.000 0.818 158 A HN 0.635 nan 8.150 nan 0.000 0.443 159 Y N 0.516 120.852 120.300 0.060 0.000 2.163 159 Y HA -0.134 4.414 4.550 -0.003 0.000 0.288 159 Y C 1.928 177.893 175.900 0.109 0.000 1.136 159 Y CA 1.875 60.027 58.100 0.088 0.000 1.147 159 Y CB -0.374 38.138 38.460 0.087 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.087 121.323 121.223 0.023 0.000 2.083 160 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 160 L C 2.252 179.085 176.870 -0.061 0.000 1.083 160 L CA 1.796 56.605 54.840 -0.052 0.000 0.752 160 L CB -0.508 41.616 42.059 0.109 0.000 0.899 160 L HN 0.302 nan 8.230 nan 0.000 0.433 161 E N -0.485 119.703 120.200 -0.021 0.000 2.230 161 E HA -0.029 4.319 4.350 -0.003 0.000 0.192 161 E C 1.798 178.379 176.600 -0.032 0.000 0.987 161 E CA 0.692 57.082 56.400 -0.016 0.000 0.841 161 E CB 0.115 29.815 29.700 -0.001 0.000 0.783 161 E HN 0.545 nan 8.360 nan 0.000 0.481 162 G N 0.681 109.456 108.800 -0.042 0.000 2.529 162 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.220 162 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.220 162 G C 1.402 176.268 174.900 -0.056 0.000 1.976 162 G CA 0.461 45.539 45.100 -0.036 0.000 0.789 162 G HN 0.027 nan 8.290 nan 0.000 0.695 163 T N 0.665 115.203 114.554 -0.026 0.000 2.592 163 T HA -0.314 4.034 4.350 -0.003 0.000 0.267 163 T C 2.293 177.013 174.700 0.034 0.000 1.060 163 T CA 1.798 63.939 62.100 0.069 0.000 1.167 163 T CB -0.872 68.119 68.868 0.205 0.000 0.863 163 T HN 0.372 nan 8.240 nan 0.000 0.431 164 c N 1.005 119.393 118.600 -0.353 0.000 2.388 164 c HA -0.107 4.461 4.570 -0.003 0.000 0.277 164 c C 2.830 176.926 174.090 0.011 0.000 1.210 164 c CA 1.058 57.248 56.329 -0.231 0.000 1.743 164 c CB -1.299 40.947 42.510 -0.441 0.000 2.047 164 c HN 0.441 nan 8.230 nan 0.000 0.458 165 V N 0.719 120.611 119.914 -0.037 0.000 2.287 165 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 165 V C 2.383 178.455 176.094 -0.036 0.000 1.053 165 V CA 2.524 64.818 62.300 -0.009 0.000 1.027 165 V CB -0.859 30.951 31.823 -0.022 0.000 0.646 165 V HN 0.621 nan 8.190 nan 0.000 0.447 166 E N -1.221 118.934 120.200 -0.074 0.000 2.058 166 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 166 E C 2.037 178.478 176.600 -0.265 0.000 0.997 166 E CA 1.869 58.162 56.400 -0.179 0.000 0.801 166 E CB -0.249 29.312 29.700 -0.231 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.450 167 W N 0.651 121.831 121.300 -0.200 0.000 2.388 167 W HA -0.120 4.538 4.660 -0.003 0.000 0.294 167 W C 2.175 178.348 176.519 -0.576 0.000 1.212 167 W CA 0.163 57.258 57.345 -0.418 0.000 1.271 167 W CB -0.292 29.011 29.460 -0.262 0.000 1.126 167 W HN 0.131 nan 8.180 nan 0.000 0.535 168 L N 0.972 122.199 121.223 0.007 0.000 2.012 168 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 168 L C 2.413 179.240 176.870 -0.072 0.000 1.073 168 L CA 1.918 56.793 54.840 0.058 0.000 0.748 168 L CB -0.933 41.182 42.059 0.093 0.000 0.891 168 L HN -0.080 nan 8.230 nan 0.000 0.431 169 R N -0.879 119.550 120.500 -0.119 0.000 2.096 169 R HA -0.213 4.125 4.340 -0.003 0.000 0.240 169 R C 2.540 178.733 176.300 -0.179 0.000 1.139 169 R CA 1.929 57.940 56.100 -0.149 0.000 0.952 169 R CB -0.375 29.838 30.300 -0.144 0.000 0.854 169 R HN 0.378 nan 8.270 nan 0.000 0.436 170 R N -0.334 120.016 120.500 -0.249 0.000 2.081 170 R HA -0.191 4.147 4.340 -0.003 0.000 0.235 170 R C 1.901 178.147 176.300 -0.091 0.000 1.131 170 R CA 1.709 57.661 56.100 -0.247 0.000 0.960 170 R CB -0.229 29.816 30.300 -0.424 0.000 0.856 170 R HN 0.220 nan 8.270 nan 0.000 0.436 171 Y N 0.873 121.193 120.300 0.033 0.000 2.133 171 Y HA -0.154 4.395 4.550 -0.003 0.000 0.287 171 Y C 2.247 177.994 175.900 -0.255 0.000 1.134 171 Y CA 0.948 59.073 58.100 0.042 0.000 1.133 171 Y CB -0.791 37.683 38.460 0.023 0.000 0.987 171 Y HN 0.020 nan 8.280 nan 0.000 0.502 172 L N -0.264 120.871 121.223 -0.147 0.000 2.129 172 L HA -0.274 4.064 4.340 -0.003 0.000 0.212 172 L C 2.412 179.098 176.870 -0.306 0.000 1.087 172 L CA 1.498 56.136 54.840 -0.336 0.000 0.757 172 L CB -0.499 41.333 42.059 -0.378 0.000 0.896 172 L HN 0.116 nan 8.230 nan 0.000 0.434 173 K N 0.589 120.872 120.400 -0.195 0.000 2.063 173 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 173 K C 1.614 178.131 176.600 -0.139 0.000 1.048 173 K CA 1.741 57.941 56.287 -0.146 0.000 0.928 173 K CB -0.070 32.370 32.500 -0.101 0.000 0.713 173 K HN 0.446 nan 8.250 nan 0.000 0.442 174 N N -2.072 116.556 118.700 -0.121 0.000 2.392 174 N HA 0.028 4.766 4.740 -0.003 0.000 0.177 174 N C 1.194 176.503 175.510 -0.335 0.000 1.066 174 N CA 0.561 53.581 53.050 -0.050 0.000 0.895 174 N CB 0.610 39.232 38.487 0.226 0.000 0.988 174 N HN 0.214 nan 8.380 nan 0.000 0.457 175 G N 0.243 108.487 108.800 -0.927 0.000 3.062 175 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.228 175 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.228 175 G C 1.085 175.468 174.900 -0.862 0.000 1.094 175 G CA -0.186 43.869 45.100 -1.743 0.000 0.782 175 G HN 0.091 nan 8.290 nan 0.000 0.541 176 N N 1.961 120.351 118.700 -0.518 0.000 2.036 176 N HA -0.218 4.520 4.740 -0.003 0.000 0.199 176 N C 2.399 177.794 175.510 -0.193 0.000 1.036 176 N CA 2.378 55.250 53.050 -0.297 0.000 0.870 176 N CB -0.253 38.107 38.487 -0.212 0.000 1.055 176 N HN 0.222 nan 8.380 nan 0.000 0.436 177 A N -1.111 121.610 122.820 -0.165 0.000 1.908 177 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 177 A C 2.349 179.898 177.584 -0.057 0.000 1.181 177 A CA 2.298 54.286 52.037 -0.082 0.000 0.627 177 A CB -1.244 17.722 19.000 -0.055 0.000 0.818 177 A HN 0.492 nan 8.150 nan 0.000 0.445 178 T N 0.412 114.904 114.554 -0.104 0.000 2.777 178 T HA -0.035 4.314 4.350 -0.003 0.000 0.266 178 T C 1.812 176.528 174.700 0.027 0.000 1.040 178 T CA 1.360 63.453 62.100 -0.012 0.000 1.141 178 T CB -0.375 68.532 68.868 0.066 0.000 0.868 178 T HN 0.364 nan 8.240 nan 0.000 0.444 179 L N 0.613 121.810 121.223 -0.044 0.000 2.083 179 L HA -0.019 4.319 4.340 -0.003 0.000 0.209 179 L C 2.214 179.155 176.870 0.119 0.000 1.083 179 L CA 1.078 55.953 54.840 0.058 0.000 0.752 179 L CB -0.622 41.417 42.059 -0.032 0.000 0.899 179 L HN 0.251 nan 8.230 nan 0.000 0.433 180 L N -0.300 120.963 121.223 0.065 0.000 2.633 180 L HA -0.069 4.269 4.340 -0.003 0.000 0.235 180 L C 1.472 178.422 176.870 0.133 0.000 1.163 180 L CA -0.079 54.813 54.840 0.087 0.000 0.859 180 L CB -0.586 41.501 42.059 0.046 0.000 0.973 180 L HN 0.237 nan 8.230 nan 0.000 0.451 181 R N 1.040 121.637 120.500 0.162 0.000 2.566 181 R HA -0.029 4.309 4.340 -0.003 0.000 0.273 181 R C -0.856 175.634 176.300 0.316 0.000 0.981 181 R CA 0.827 57.040 56.100 0.189 0.000 1.091 181 R CB 0.290 30.663 30.300 0.121 0.000 0.924 181 R HN -0.080 nan 8.270 nan 0.000 0.411 182 T N 4.295 119.009 114.554 0.267 0.000 3.011 182 T HA 0.217 4.565 4.350 -0.003 0.000 0.303 182 T C -1.588 173.286 174.700 0.291 0.000 0.997 182 T CA -0.807 61.487 62.100 0.323 0.000 1.007 182 T CB 1.409 70.412 68.868 0.225 0.000 1.017 182 T HN 0.516 nan 8.240 nan 0.000 0.443 183 D N 2.642 123.262 120.400 0.366 0.000 2.440 183 D HA 0.325 4.963 4.640 -0.003 0.000 0.239 183 D C 0.254 176.680 176.300 0.210 0.000 1.084 183 D CA -0.311 53.842 54.000 0.254 0.000 0.843 183 D CB 1.717 42.664 40.800 0.244 0.000 1.097 183 D HN 0.588 nan 8.370 nan 0.000 0.531 184 S N 2.642 118.432 115.700 0.150 0.000 2.576 184 S HA 0.411 4.879 4.470 -0.003 0.000 0.276 184 S C -2.252 172.373 174.600 0.042 0.000 1.339 184 S CA -0.976 57.271 58.200 0.078 0.000 1.039 184 S CB 1.135 64.395 63.200 0.099 0.000 0.902 184 S HN 0.218 nan 8.310 nan 0.000 0.516 185 P HA 0.310 nan 4.420 nan 0.000 0.277 185 P C -1.207 176.152 177.300 0.098 0.000 1.240 185 P CA -0.616 62.540 63.100 0.093 0.000 0.798 185 P CB 0.528 32.192 31.700 -0.060 0.000 0.979 186 K N 1.120 121.615 120.400 0.158 0.000 2.307 186 K HA 0.682 5.000 4.320 -0.003 0.000 0.263 186 K C -0.423 176.297 176.600 0.200 0.000 0.973 186 K CA -0.633 55.737 56.287 0.138 0.000 0.846 186 K CB 1.895 34.469 32.500 0.125 0.000 1.100 186 K HN 0.494 nan 8.250 nan 0.000 0.438 187 A N 2.987 125.908 122.820 0.168 0.000 2.384 187 A HA 0.711 5.029 4.320 -0.003 0.000 0.312 187 A C -1.101 176.644 177.584 0.269 0.000 1.113 187 A CA -0.625 51.534 52.037 0.203 0.000 0.779 187 A CB 0.946 19.989 19.000 0.072 0.000 1.307 187 A HN 0.929 nan 8.150 nan 0.000 0.436 188 H N -1.379 117.799 119.070 0.179 0.000 3.042 188 H HA 0.632 5.186 4.556 -0.003 0.000 0.346 188 H C -2.273 173.241 175.328 0.309 0.000 1.294 188 H CA -0.835 55.322 56.048 0.182 0.000 1.141 188 H CB 0.659 30.499 29.762 0.129 0.000 1.872 188 H HN 0.480 nan 8.280 nan 0.000 0.541 189 V N 2.211 122.318 119.914 0.322 0.000 2.459 189 V HA 0.405 4.523 4.120 -0.003 0.000 0.295 189 V C 0.503 176.912 176.094 0.524 0.000 1.029 189 V CA -0.268 62.274 62.300 0.403 0.000 0.874 189 V CB 1.508 33.636 31.823 0.510 0.000 0.985 189 V HN 1.013 nan 8.190 nan 0.000 0.438 190 T N 0.649 115.435 114.554 0.387 0.000 2.945 190 T HA 0.527 4.875 4.350 -0.003 0.000 0.286 190 T C -0.632 173.875 174.700 -0.321 0.000 1.025 190 T CA -0.629 61.570 62.100 0.164 0.000 1.039 190 T CB 1.786 70.809 68.868 0.259 0.000 1.068 190 T HN 0.696 nan 8.240 nan 0.000 0.497 191 H N 1.155 119.653 119.070 -0.952 0.000 2.547 191 H HA 0.390 4.944 4.556 -0.003 0.000 0.342 191 H C -1.062 173.648 175.328 -1.030 0.000 1.048 191 H CA -0.475 54.880 56.048 -1.154 0.000 1.204 191 H CB 1.006 29.643 29.762 -1.875 0.000 1.493 191 H HN 0.750 nan 8.280 nan 0.000 0.511 192 H N 2.311 121.131 119.070 -0.416 0.000 2.895 192 H HA 0.407 4.961 4.556 -0.003 0.000 0.373 192 H C -0.665 174.510 175.328 -0.254 0.000 1.174 192 H CA -0.667 55.252 56.048 -0.215 0.000 1.144 192 H CB 2.285 31.932 29.762 -0.192 0.000 1.793 192 H HN 0.685 nan 8.280 nan 0.000 0.551 193 S N 1.626 117.324 115.700 -0.002 0.000 2.565 193 S HA 0.535 5.003 4.470 -0.003 0.000 0.274 193 S C -1.214 173.380 174.600 -0.011 0.000 1.144 193 S CA -1.071 57.104 58.200 -0.043 0.000 0.849 193 S CB 3.037 66.215 63.200 -0.036 0.000 1.103 193 S HN 0.548 nan 8.310 nan 0.000 0.455 194 R N 0.936 121.420 120.500 -0.026 0.000 2.589 194 R HA 0.686 5.024 4.340 -0.003 0.000 0.293 194 R C -2.949 173.342 176.300 -0.015 0.000 0.963 194 R CA -2.112 53.978 56.100 -0.017 0.000 0.905 194 R CB 0.763 31.048 30.300 -0.024 0.000 1.144 194 R HN 0.508 nan 8.270 nan 0.000 0.459 195 P HA -0.111 nan 4.420 nan 0.000 0.191 195 P C -1.217 176.076 177.300 -0.012 0.000 0.942 195 P CA 1.053 64.150 63.100 -0.005 0.000 1.312 195 P CB -0.052 31.647 31.700 -0.003 0.000 1.452 196 E N 0.763 120.953 120.200 -0.016 0.000 2.435 196 E HA 0.130 4.478 4.350 -0.003 0.000 0.272 196 E C -0.234 176.352 176.600 -0.024 0.000 1.031 196 E CA -0.770 55.617 56.400 -0.023 0.000 0.872 196 E CB 0.551 30.232 29.700 -0.033 0.000 1.588 196 E HN 0.158 nan 8.360 nan 0.000 0.460 197 D N 0.165 120.547 120.400 -0.029 0.000 2.358 197 D HA 0.088 4.726 4.640 -0.003 0.000 0.224 197 D C -0.181 176.090 176.300 -0.049 0.000 1.123 197 D CA 0.104 54.086 54.000 -0.030 0.000 0.833 197 D CB 0.328 41.113 40.800 -0.024 0.000 0.946 197 D HN -0.010 nan 8.370 nan 0.000 0.505 198 K N 0.266 120.625 120.400 -0.068 0.000 2.400 198 K HA 0.612 4.930 4.320 -0.003 0.000 0.246 198 K C -0.266 176.248 176.600 -0.143 0.000 0.995 198 K CA -1.025 55.198 56.287 -0.108 0.000 0.840 198 K CB 2.853 35.288 32.500 -0.110 0.000 1.293 198 K HN 0.042 nan 8.250 nan 0.000 0.445 199 V N -2.510 117.267 119.914 -0.227 0.000 3.114 199 V HA 0.660 4.778 4.120 -0.003 0.000 0.308 199 V C -0.640 175.201 176.094 -0.421 0.000 1.168 199 V CA -0.669 61.426 62.300 -0.342 0.000 1.015 199 V CB 2.028 33.556 31.823 -0.492 0.000 1.050 199 V HN 0.646 nan 8.190 nan 0.000 0.433 200 T N 4.287 118.577 114.554 -0.441 0.000 2.794 200 T HA 0.697 5.045 4.350 -0.003 0.000 0.280 200 T C -0.445 173.972 174.700 -0.472 0.000 0.987 200 T CA -0.267 61.599 62.100 -0.389 0.000 0.993 200 T CB 0.966 69.696 68.868 -0.230 0.000 0.939 200 T HN 0.657 nan 8.240 nan 0.000 0.449 201 L N 3.551 124.473 121.223 -0.501 0.000 2.313 201 L HA 0.615 4.953 4.340 -0.003 0.000 0.283 201 L C 0.231 177.018 176.870 -0.138 0.000 1.013 201 L CA -0.845 53.756 54.840 -0.398 0.000 0.816 201 L CB 1.575 43.279 42.059 -0.592 0.000 1.236 201 L HN 0.417 nan 8.230 nan 0.000 0.419 202 R N 2.691 123.251 120.500 0.100 0.000 2.393 202 R HA 0.434 4.772 4.340 -0.003 0.000 0.315 202 R C -1.235 175.222 176.300 0.263 0.000 0.952 202 R CA -0.398 55.764 56.100 0.102 0.000 0.842 202 R CB 1.614 31.790 30.300 -0.207 0.000 1.163 202 R HN 0.704 nan 8.270 nan 0.000 0.450 203 c N 6.818 125.605 118.600 0.312 0.000 2.265 203 c HA 0.538 5.107 4.570 -0.003 0.000 0.332 203 c C -0.997 173.100 174.090 0.012 0.000 1.248 203 c CA -0.642 55.759 56.329 0.120 0.000 1.727 203 c CB -0.714 41.676 42.510 -0.201 0.000 2.348 203 c HN 0.877 nan 8.230 nan 0.000 0.519 204 W N 4.486 125.743 121.300 -0.073 0.000 2.469 204 W HA 0.605 5.264 4.660 -0.002 0.000 0.320 204 W C 0.033 176.590 176.519 0.064 0.000 1.086 204 W CA -0.433 56.914 57.345 0.003 0.000 1.211 204 W CB 1.266 30.601 29.460 -0.209 0.000 1.298 204 W HN 0.895 nan 8.180 nan 0.000 0.525 205 A N 4.756 127.824 122.820 0.414 0.000 2.319 205 A HA 0.879 5.197 4.320 -0.003 0.000 0.310 205 A C -1.281 176.670 177.584 0.612 0.000 1.152 205 A CA -0.582 51.670 52.037 0.359 0.000 0.783 205 A CB 0.491 19.556 19.000 0.108 0.000 1.184 205 A HN 0.701 nan 8.150 nan 0.000 0.474 206 L N 1.289 122.819 121.223 0.512 0.000 2.354 206 L HA 0.723 5.061 4.340 -0.003 0.000 0.264 206 L C 1.172 178.213 176.870 0.285 0.000 1.008 206 L CA -0.374 54.702 54.840 0.394 0.000 0.819 206 L CB 2.069 44.309 42.059 0.302 0.000 1.339 206 L HN 1.187 nan 8.230 nan 0.000 0.420 207 G N 1.509 110.367 108.800 0.097 0.000 2.225 207 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.267 207 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.267 207 G C -0.265 174.691 174.900 0.094 0.000 1.024 207 G CA 0.719 45.846 45.100 0.045 0.000 0.784 207 G HN 0.547 nan 8.290 nan 0.000 0.507 208 F N -1.613 118.399 119.950 0.103 0.000 2.403 208 F HA 0.873 5.398 4.527 -0.003 0.000 0.326 208 F C -0.182 175.792 175.800 0.290 0.000 1.081 208 F CA -2.609 55.408 58.000 0.029 0.000 1.041 208 F CB 1.192 40.008 39.000 -0.306 0.000 1.234 208 F HN 0.181 nan 8.300 nan 0.000 0.503 209 Y N 2.349 122.882 120.300 0.388 0.000 2.480 209 Y HA 0.436 4.984 4.550 -0.003 0.000 0.329 209 Y C -2.921 173.283 175.900 0.506 0.000 1.127 209 Y CA -2.288 56.079 58.100 0.446 0.000 1.037 209 Y CB 2.227 40.868 38.460 0.302 0.000 1.320 209 Y HN 0.547 nan 8.280 nan 0.000 0.446 210 P HA 0.166 nan 4.420 nan 0.000 0.277 210 P C -0.028 177.171 177.300 -0.168 0.000 1.276 210 P CA 0.561 63.147 63.100 -0.857 0.000 0.788 210 P CB 0.932 32.225 31.700 -0.679 0.000 1.114 211 A N -0.551 121.932 122.820 -0.562 0.000 1.972 211 A HA -0.107 4.211 4.320 -0.003 0.000 0.219 211 A C 0.787 178.346 177.584 -0.042 0.000 1.169 211 A CA 1.170 52.859 52.037 -0.579 0.000 0.635 211 A CB -1.279 16.958 19.000 -1.271 0.000 0.810 211 A HN 0.481 nan 8.150 nan 0.000 0.446 212 D N -0.104 120.227 120.400 -0.115 0.000 2.472 212 D HA 0.336 4.974 4.640 -0.003 0.000 0.248 212 D C -0.381 175.902 176.300 -0.030 0.000 1.174 212 D CA 0.991 54.938 54.000 -0.088 0.000 0.883 212 D CB 0.648 41.361 40.800 -0.145 0.000 1.149 212 D HN 0.436 nan 8.370 nan 0.000 0.488 213 I N 0.667 121.211 120.570 -0.042 0.000 3.066 213 I HA 0.230 4.398 4.170 -0.003 0.000 0.307 213 I C -1.323 174.763 176.117 -0.052 0.000 1.366 213 I CA -0.343 60.911 61.300 -0.077 0.000 0.972 213 I CB 2.385 40.157 38.000 -0.380 0.000 1.307 213 I HN 0.111 nan 8.210 nan 0.000 0.470 214 T N 5.676 120.233 114.554 0.004 0.000 2.921 214 T HA 0.582 4.930 4.350 -0.003 0.000 0.297 214 T C -1.081 173.696 174.700 0.129 0.000 1.013 214 T CA -0.440 61.697 62.100 0.061 0.000 0.990 214 T CB 1.458 70.361 68.868 0.059 0.000 1.023 214 T HN 0.295 nan 8.240 nan 0.000 0.447 215 L N 3.395 124.660 121.223 0.071 0.000 2.365 215 L HA 0.816 5.154 4.340 -0.003 0.000 0.273 215 L C 0.276 177.194 176.870 0.081 0.000 1.000 215 L CA -0.868 53.995 54.840 0.038 0.000 0.819 215 L CB 2.155 44.201 42.059 -0.021 0.000 1.284 215 L HN 0.809 nan 8.230 nan 0.000 0.418 216 T N -2.314 112.287 114.554 0.078 0.000 2.883 216 T HA 0.588 4.937 4.350 -0.003 0.000 0.301 216 T C -1.478 173.271 174.700 0.082 0.000 1.158 216 T CA -0.723 61.461 62.100 0.141 0.000 1.007 216 T CB 1.656 70.650 68.868 0.211 0.000 1.186 216 T HN 0.442 nan 8.240 nan 0.000 0.499 217 W N 0.721 122.138 121.300 0.195 0.000 2.632 217 W HA 0.615 5.273 4.660 -0.003 0.000 0.328 217 W C -0.167 176.488 176.519 0.227 0.000 1.044 217 W CA -0.586 56.898 57.345 0.232 0.000 1.225 217 W CB 2.232 31.809 29.460 0.195 0.000 1.396 217 W HN 0.680 nan 8.180 nan 0.000 0.499 218 Q N 2.675 122.813 119.800 0.563 0.000 2.365 218 Q HA 0.485 4.823 4.340 -0.003 0.000 0.269 218 Q C -1.425 174.747 176.000 0.287 0.000 1.061 218 Q CA -1.381 54.625 55.803 0.338 0.000 0.816 218 Q CB 2.804 31.675 28.738 0.221 0.000 1.325 218 Q HN 0.303 nan 8.270 nan 0.000 0.446 219 L N 3.831 125.120 121.223 0.111 0.000 2.262 219 L HA 0.357 4.695 4.340 -0.003 0.000 0.288 219 L C 0.112 176.953 176.870 -0.048 0.000 1.035 219 L CA 0.469 55.225 54.840 -0.141 0.000 0.820 219 L CB -0.105 41.847 42.059 -0.179 0.000 1.204 219 L HN 0.700 nan 8.230 nan 0.000 0.424 220 N N 3.504 122.182 118.700 -0.037 0.000 2.057 220 N HA -0.267 4.471 4.740 -0.003 0.000 0.158 220 N C 0.618 176.145 175.510 0.029 0.000 0.489 220 N CA 2.203 55.254 53.050 0.001 0.000 1.377 220 N CB -1.298 37.189 38.487 0.000 0.000 1.348 220 N HN 0.843 nan 8.380 nan 0.000 0.413 221 G N 1.633 110.445 108.800 0.020 0.000 4.766 221 G HA2 0.506 4.464 3.960 -0.003 0.000 0.331 221 G HA3 0.506 4.464 3.960 -0.003 0.000 0.331 221 G C -0.643 174.267 174.900 0.017 0.000 1.473 221 G CA 0.205 45.317 45.100 0.020 0.000 1.076 221 G HN 0.580 nan 8.290 nan 0.000 0.544 222 E N 0.617 120.834 120.200 0.028 0.000 2.472 222 E HA 0.069 4.418 4.350 -0.003 0.000 0.290 222 E C -1.290 175.347 176.600 0.061 0.000 1.059 222 E CA -0.581 55.838 56.400 0.031 0.000 0.861 222 E CB 1.506 31.224 29.700 0.031 0.000 1.213 222 E HN 0.229 nan 8.360 nan 0.000 0.425 223 E N 3.172 123.405 120.200 0.054 0.000 2.290 223 E HA 0.192 4.541 4.350 -0.003 0.000 0.277 223 E C -0.408 176.262 176.600 0.117 0.000 1.035 223 E CA -0.166 56.288 56.400 0.091 0.000 0.873 223 E CB 0.789 30.523 29.700 0.056 0.000 1.029 223 E HN 0.321 nan 8.360 nan 0.000 0.419 224 L N 5.951 127.284 121.223 0.183 0.000 2.358 224 L HA 0.202 4.540 4.340 -0.003 0.000 0.274 224 L C 0.849 177.811 176.870 0.153 0.000 1.136 224 L CA 0.010 54.955 54.840 0.174 0.000 0.970 224 L CB -0.086 42.115 42.059 0.236 0.000 1.314 224 L HN 0.636 nan 8.230 nan 0.000 0.427 225 I N 0.525 121.156 120.570 0.102 0.000 2.927 225 I HA -0.114 4.054 4.170 -0.003 0.000 0.268 225 I C 2.358 178.511 176.117 0.059 0.000 1.153 225 I CA 0.372 61.720 61.300 0.080 0.000 1.459 225 I CB 0.119 38.151 38.000 0.053 0.000 1.149 225 I HN 0.649 nan 8.210 nan 0.000 0.443 226 Q N 1.375 121.205 119.800 0.049 0.000 2.112 226 Q HA -0.232 4.106 4.340 -0.003 0.000 0.206 226 Q C -0.174 175.844 176.000 0.031 0.000 0.987 226 Q CA 1.782 57.605 55.803 0.034 0.000 0.858 226 Q CB 0.209 28.965 28.738 0.029 0.000 0.905 226 Q HN 0.382 nan 8.270 nan 0.000 0.420 227 D N 0.084 120.506 120.400 0.036 0.000 2.749 227 D HA 0.254 4.892 4.640 -0.003 0.000 0.338 227 D C -1.135 175.178 176.300 0.021 0.000 1.236 227 D CA 0.089 54.101 54.000 0.020 0.000 0.845 227 D CB 0.660 41.463 40.800 0.005 0.000 1.080 227 D HN 0.193 nan 8.370 nan 0.000 0.497 228 M N 0.472 120.101 119.600 0.048 0.000 2.259 228 M HA 0.361 4.839 4.480 -0.003 0.000 0.304 228 M C -1.061 175.288 176.300 0.081 0.000 1.019 228 M CA -0.595 54.751 55.300 0.078 0.000 0.922 228 M CB 2.130 34.824 32.600 0.156 0.000 1.600 228 M HN -0.127 nan 8.290 nan 0.000 0.433 229 E N 3.707 123.971 120.200 0.105 0.000 2.259 229 E HA 0.457 4.805 4.350 -0.003 0.000 0.281 229 E C -1.961 174.705 176.600 0.110 0.000 1.027 229 E CA -0.528 55.942 56.400 0.117 0.000 0.838 229 E CB 1.346 31.164 29.700 0.196 0.000 1.066 229 E HN 0.660 nan 8.360 nan 0.000 0.401 230 L N 5.450 126.629 121.223 -0.073 0.000 2.436 230 L HA 0.330 4.668 4.340 -0.003 0.000 0.268 230 L C -1.095 175.511 176.870 -0.440 0.000 0.974 230 L CA -0.841 53.864 54.840 -0.224 0.000 0.826 230 L CB 1.814 43.820 42.059 -0.088 0.000 1.291 230 L HN 0.351 nan 8.230 nan 0.000 0.406 231 V N 0.893 120.329 119.914 -0.797 0.000 2.743 231 V HA 0.635 4.753 4.120 -0.003 0.000 0.301 231 V C 0.195 176.068 176.094 -0.368 0.000 1.057 231 V CA -0.773 61.119 62.300 -0.680 0.000 1.006 231 V CB 1.269 32.479 31.823 -1.020 0.000 1.024 231 V HN 0.743 nan 8.190 nan 0.000 0.473 232 E N 1.605 121.671 120.200 -0.224 0.000 2.392 232 E HA 0.173 4.521 4.350 -0.003 0.000 0.264 232 E C 0.300 176.861 176.600 -0.066 0.000 1.024 232 E CA 0.129 56.462 56.400 -0.111 0.000 0.903 232 E CB 0.744 30.407 29.700 -0.063 0.000 0.963 232 E HN 0.859 nan 8.360 nan 0.000 0.432 233 T N 4.014 118.570 114.554 0.005 0.000 2.934 233 T HA 0.120 4.468 4.350 -0.003 0.000 0.306 233 T C 0.622 175.415 174.700 0.155 0.000 1.042 233 T CA 0.251 62.419 62.100 0.114 0.000 1.145 233 T CB 0.177 69.123 68.868 0.131 0.000 0.982 233 T HN 0.357 nan 8.240 nan 0.000 0.544 234 R N 3.022 123.656 120.500 0.224 0.000 2.795 234 R HA 0.583 4.921 4.340 -0.003 0.000 0.275 234 R C -3.299 173.130 176.300 0.215 0.000 0.981 234 R CA -2.469 53.758 56.100 0.212 0.000 0.917 234 R CB 1.505 31.871 30.300 0.110 0.000 1.202 234 R HN 0.281 nan 8.270 nan 0.000 0.469 235 P HA 0.097 nan 4.420 nan 0.000 0.280 235 P C -0.072 177.102 177.300 -0.209 0.000 1.244 235 P CA -0.191 62.705 63.100 -0.340 0.000 0.784 235 P CB 1.717 33.237 31.700 -0.300 0.000 0.913 236 A N 2.917 125.571 122.820 -0.276 0.000 2.119 236 A HA 0.300 4.618 4.320 -0.003 0.000 0.216 236 A C 1.652 179.162 177.584 -0.123 0.000 1.152 236 A CA 1.278 53.233 52.037 -0.136 0.000 0.708 236 A CB -1.197 17.728 19.000 -0.125 0.000 0.805 236 A HN 0.706 nan 8.150 nan 0.000 0.460 237 G N -0.022 108.671 108.800 -0.179 0.000 2.195 237 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.224 237 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.224 237 G C 0.257 175.083 174.900 -0.122 0.000 0.990 237 G CA 0.756 45.779 45.100 -0.128 0.000 0.639 237 G HN 0.821 nan 8.290 nan 0.000 0.514 238 D N -0.542 119.773 120.400 -0.142 0.000 2.440 238 D HA 0.459 5.097 4.640 -0.003 0.000 0.216 238 D C 1.654 177.872 176.300 -0.137 0.000 1.150 238 D CA 0.527 54.458 54.000 -0.114 0.000 0.832 238 D CB -0.179 40.569 40.800 -0.087 0.000 0.992 238 D HN 1.529 nan 8.370 nan 0.000 0.502 239 G N -0.048 108.634 108.800 -0.197 0.000 2.213 239 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.226 239 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.226 239 G C 0.490 175.266 174.900 -0.206 0.000 0.992 239 G CA 0.323 45.306 45.100 -0.194 0.000 0.632 239 G HN 0.816 nan 8.290 nan 0.000 0.511 240 T N -1.377 113.018 114.554 -0.265 0.000 2.948 240 T HA 0.821 5.169 4.350 -0.003 0.000 0.285 240 T C -0.156 174.194 174.700 -0.584 0.000 1.019 240 T CA -0.819 61.158 62.100 -0.206 0.000 1.013 240 T CB 2.271 71.079 68.868 -0.100 0.000 1.117 240 T HN 0.358 nan 8.240 nan 0.000 0.533 241 F N -0.210 119.449 119.950 -0.484 0.000 2.613 241 F HA 0.661 5.186 4.527 -0.002 0.000 0.342 241 F C 0.490 175.743 175.800 -0.912 0.000 1.066 241 F CA -0.953 56.651 58.000 -0.659 0.000 1.002 241 F CB 2.101 40.710 39.000 -0.652 0.000 1.319 241 F HN 0.587 nan 8.300 nan 0.000 0.495 242 Q N 0.629 120.334 119.800 -0.158 0.000 2.456 242 Q HA 0.648 4.986 4.340 -0.003 0.000 0.283 242 Q C -1.502 174.746 176.000 0.413 0.000 1.084 242 Q CA -1.323 54.604 55.803 0.207 0.000 0.801 242 Q CB 3.819 32.718 28.738 0.269 0.000 1.434 242 Q HN 0.520 nan 8.270 nan 0.000 0.419 243 K N 1.135 121.822 120.400 0.480 0.000 2.610 243 K HA 0.427 4.745 4.320 -0.003 0.000 0.278 243 K C -2.071 174.632 176.600 0.172 0.000 0.964 243 K CA -0.571 55.851 56.287 0.224 0.000 0.859 243 K CB 1.822 34.470 32.500 0.248 0.000 1.434 243 K HN 0.775 nan 8.250 nan 0.000 0.410 244 W N 0.851 122.070 121.300 -0.134 0.000 3.118 244 W HA 0.823 5.480 4.660 -0.003 0.000 0.328 244 W C -1.961 174.447 176.519 -0.185 0.000 1.239 244 W CA -1.070 56.078 57.345 -0.328 0.000 1.176 244 W CB 1.422 30.298 29.460 -0.974 0.000 1.433 244 W HN 0.693 nan 8.180 nan 0.000 0.562 245 A N 2.113 125.174 122.820 0.403 0.000 2.398 245 A HA 0.744 5.062 4.320 -0.003 0.000 0.301 245 A C -0.792 177.183 177.584 0.652 0.000 1.041 245 A CA -0.435 51.870 52.037 0.446 0.000 0.711 245 A CB 1.641 20.810 19.000 0.283 0.000 1.240 245 A HN 0.936 nan 8.150 nan 0.000 0.420 246 S N 0.313 116.322 115.700 0.515 0.000 2.599 246 S HA 0.898 5.366 4.470 -0.003 0.000 0.287 246 S C -0.489 174.050 174.600 -0.101 0.000 1.105 246 S CA -0.158 58.157 58.200 0.190 0.000 0.899 246 S CB 1.416 64.606 63.200 -0.017 0.000 1.100 246 S HN 2.097 nan 8.310 nan 0.000 0.482 247 V N -1.502 118.122 119.914 -0.484 0.000 3.049 247 V HA 0.841 4.959 4.120 -0.003 0.000 0.309 247 V C -0.875 174.917 176.094 -0.503 0.000 1.148 247 V CA -0.928 61.071 62.300 -0.500 0.000 0.990 247 V CB 1.350 32.733 31.823 -0.733 0.000 1.039 247 V HN 0.820 nan 8.190 nan 0.000 0.430 248 V N 3.788 123.484 119.914 -0.364 0.000 2.407 248 V HA 0.739 4.857 4.120 -0.003 0.000 0.278 248 V C 0.255 176.116 176.094 -0.389 0.000 1.037 248 V CA 0.111 62.210 62.300 -0.336 0.000 0.900 248 V CB 1.308 33.006 31.823 -0.208 0.000 0.983 248 V HN 1.197 nan 8.190 nan 0.000 0.459 249 V N 3.614 123.258 119.914 -0.451 0.000 3.102 249 V HA 0.782 4.900 4.120 -0.003 0.000 0.312 249 V C -2.947 172.999 176.094 -0.246 0.000 1.135 249 V CA -3.007 59.027 62.300 -0.444 0.000 1.022 249 V CB 2.256 33.553 31.823 -0.876 0.000 1.056 249 V HN 0.631 nan 8.190 nan 0.000 0.436 250 P HA 0.273 nan 4.420 nan 0.000 0.271 250 P C -0.498 176.760 177.300 -0.070 0.000 1.216 250 P CA -0.211 62.837 63.100 -0.086 0.000 0.776 250 P CB 0.429 32.093 31.700 -0.060 0.000 0.881 251 L N 3.228 124.421 121.223 -0.050 0.000 2.559 251 L HA 0.279 4.617 4.340 -0.003 0.000 0.274 251 L C 1.353 178.237 176.870 0.024 0.000 1.205 251 L CA 1.892 56.728 54.840 -0.006 0.000 0.907 251 L CB -1.086 40.974 42.059 0.002 0.000 1.153 251 L HN 0.778 nan 8.230 nan 0.000 0.490 252 G N 3.261 112.106 108.800 0.075 0.000 2.217 252 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.246 252 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.246 252 G C 0.854 175.825 174.900 0.120 0.000 0.990 252 G CA 0.297 45.455 45.100 0.098 0.000 0.627 252 G HN 0.565 nan 8.290 nan 0.000 0.522 253 K N 0.436 120.885 120.400 0.082 0.000 2.399 253 K HA 0.304 4.623 4.320 -0.003 0.000 0.204 253 K C 1.597 178.413 176.600 0.359 0.000 1.023 253 K CA 0.423 56.755 56.287 0.075 0.000 1.127 253 K CB 0.527 32.945 32.500 -0.137 0.000 0.856 253 K HN 0.462 nan 8.250 nan 0.000 0.514 254 E N 0.921 121.311 120.200 0.317 0.000 2.171 254 E HA -0.178 4.170 4.350 -0.003 0.000 0.197 254 E C 1.458 178.372 176.600 0.523 0.000 0.997 254 E CA 1.126 57.750 56.400 0.373 0.000 0.810 254 E CB 0.078 30.022 29.700 0.408 0.000 0.738 254 E HN 0.122 nan 8.360 nan 0.000 0.467 255 Q N -0.729 119.364 119.800 0.489 0.000 2.488 255 Q HA -0.065 4.273 4.340 -0.003 0.000 0.211 255 Q C 0.861 177.054 176.000 0.323 0.000 0.967 255 Q CA 0.748 56.771 55.803 0.367 0.000 0.926 255 Q CB 0.020 28.895 28.738 0.227 0.000 0.992 255 Q HN 0.502 nan 8.270 nan 0.000 0.506 256 Y N -1.356 119.070 120.300 0.210 0.000 2.511 256 Y HA 0.028 4.576 4.550 -0.003 0.000 0.279 256 Y C 0.007 175.829 175.900 -0.131 0.000 1.157 256 Y CA -0.180 57.921 58.100 0.002 0.000 1.300 256 Y CB 0.235 38.616 38.460 -0.132 0.000 1.052 256 Y HN -0.020 nan 8.280 nan 0.000 0.529 257 Y N -0.990 119.511 120.300 0.334 0.000 2.409 257 Y HA 0.569 5.117 4.550 -0.003 0.000 0.339 257 Y C 0.258 176.447 175.900 0.481 0.000 1.033 257 Y CA -1.336 56.989 58.100 0.376 0.000 1.094 257 Y CB 1.716 40.332 38.460 0.260 0.000 1.210 257 Y HN -0.341 nan 8.280 nan 0.000 0.456 258 T N 1.829 116.768 114.554 0.641 0.000 2.886 258 T HA 0.330 4.678 4.350 -0.003 0.000 0.292 258 T C -1.260 173.494 174.700 0.090 0.000 1.012 258 T CA -0.596 61.705 62.100 0.335 0.000 0.982 258 T CB 1.238 70.221 68.868 0.192 0.000 1.018 258 T HN 0.803 nan 8.240 nan 0.000 0.451 259 c N 4.466 122.768 118.600 -0.497 0.000 2.358 259 c HA 0.625 5.193 4.570 -0.003 0.000 0.342 259 c C -0.520 173.160 174.090 -0.683 0.000 1.234 259 c CA -0.386 55.413 56.329 -0.884 0.000 1.969 259 c CB -0.454 41.291 42.510 -1.276 0.000 2.346 259 c HN 0.906 nan 8.230 nan 0.000 0.525 260 H N 3.817 122.667 119.070 -0.367 0.000 2.589 260 H HA 0.505 5.059 4.556 -0.003 0.000 0.351 260 H C -0.978 174.081 175.328 -0.448 0.000 1.074 260 H CA -0.369 55.452 56.048 -0.378 0.000 1.203 260 H CB 1.904 31.493 29.762 -0.288 0.000 1.558 260 H HN 0.508 nan 8.280 nan 0.000 0.522 261 V N 4.636 124.279 119.914 -0.451 0.000 2.409 261 V HA 0.211 4.329 4.120 -0.003 0.000 0.291 261 V C -0.931 174.907 176.094 -0.427 0.000 1.020 261 V CA -0.768 61.332 62.300 -0.333 0.000 0.848 261 V CB 0.737 32.431 31.823 -0.215 0.000 0.990 261 V HN 0.592 nan 8.190 nan 0.000 0.430 262 Y N 3.694 123.972 120.300 -0.036 0.000 2.328 262 Y HA 0.726 5.274 4.550 -0.003 0.000 0.337 262 Y C -0.030 175.864 175.900 -0.009 0.000 0.966 262 Y CA -0.483 57.606 58.100 -0.019 0.000 1.136 262 Y CB 1.528 39.969 38.460 -0.031 0.000 1.170 262 Y HN 0.791 nan 8.280 nan 0.000 0.470 263 H N 1.532 120.615 119.070 0.022 0.000 3.038 263 H HA 0.160 4.714 4.556 -0.003 0.000 0.362 263 H C 0.395 175.729 175.328 0.010 0.000 1.167 263 H CA -0.831 55.198 56.048 -0.032 0.000 1.197 263 H CB 1.697 31.400 29.762 -0.098 0.000 1.840 263 H HN 0.709 nan 8.280 nan 0.000 0.540 264 Q N 2.348 121.884 119.800 -0.440 0.000 2.368 264 Q HA -0.060 4.279 4.340 -0.003 0.000 0.210 264 Q C 1.090 177.080 176.000 -0.016 0.000 0.982 264 Q CA 1.539 57.221 55.803 -0.201 0.000 0.884 264 Q CB 0.065 28.657 28.738 -0.245 0.000 0.933 264 Q HN 0.735 nan 8.270 nan 0.000 0.460 265 G N 1.145 110.061 108.800 0.194 0.000 2.623 265 G HA2 0.126 4.085 3.960 -0.003 0.000 0.214 265 G HA3 0.126 4.085 3.960 -0.003 0.000 0.214 265 G C 0.501 175.514 174.900 0.188 0.000 1.138 265 G CA -0.287 44.983 45.100 0.283 0.000 0.794 265 G HN 0.162 nan 8.290 nan 0.000 0.535 266 L N 1.372 122.694 121.223 0.166 0.000 2.326 266 L HA 0.245 4.583 4.340 -0.003 0.000 0.278 266 L C -0.647 176.262 176.870 0.064 0.000 1.092 266 L CA -1.684 53.214 54.840 0.097 0.000 0.810 266 L CB 1.643 43.746 42.059 0.074 0.000 1.153 266 L HN -0.027 nan 8.230 nan 0.000 0.439 267 P HA -0.108 nan 4.420 nan 0.000 0.221 267 P C -0.265 177.055 177.300 0.033 0.000 1.150 267 P CA 1.077 64.200 63.100 0.037 0.000 0.800 267 P CB 0.311 32.029 31.700 0.031 0.000 0.787 268 E N -1.321 118.897 120.200 0.029 0.000 2.390 268 E HA 0.505 4.853 4.350 -0.003 0.000 0.280 268 E C -3.275 173.326 176.600 0.002 0.000 0.992 268 E CA -2.605 53.811 56.400 0.026 0.000 0.790 268 E CB 0.734 30.446 29.700 0.019 0.000 1.248 268 E HN -0.258 nan 8.360 nan 0.000 0.447 269 P HA 0.039 nan 4.420 nan 0.000 0.267 269 P C -0.717 176.487 177.300 -0.161 0.000 1.200 269 P CA 0.064 63.076 63.100 -0.146 0.000 0.772 269 P CB 0.401 31.957 31.700 -0.241 0.000 0.855 270 L N 2.288 123.380 121.223 -0.219 0.000 2.326 270 L HA 0.362 4.700 4.340 -0.003 0.000 0.278 270 L C 0.524 177.225 176.870 -0.281 0.000 1.092 270 L CA 0.133 54.861 54.840 -0.186 0.000 0.810 270 L CB 0.769 42.739 42.059 -0.148 0.000 1.153 270 L HN 0.305 nan 8.230 nan 0.000 0.439 271 T N 4.547 118.950 114.554 -0.252 0.000 2.841 271 T HA 0.715 5.063 4.350 -0.003 0.000 0.285 271 T C -0.756 173.789 174.700 -0.258 0.000 0.991 271 T CA -0.464 61.401 62.100 -0.391 0.000 0.966 271 T CB 1.456 70.153 68.868 -0.286 0.000 0.962 271 T HN 0.322 nan 8.240 nan 0.000 0.438 272 L N 0.870 121.923 121.223 -0.283 0.000 2.600 272 L HA 0.843 5.181 4.340 -0.003 0.000 0.257 272 L C -0.719 176.119 176.870 -0.054 0.000 1.048 272 L CA -1.226 53.539 54.840 -0.125 0.000 0.869 272 L CB 1.409 43.424 42.059 -0.073 0.000 1.482 272 L HN 0.490 nan 8.230 nan 0.000 0.408 273 R N -0.611 119.935 120.500 0.077 0.000 2.831 273 R HA 0.362 4.700 4.340 -0.003 0.000 0.266 273 R C -1.570 174.928 176.300 0.330 0.000 1.051 273 R CA -0.736 55.512 56.100 0.246 0.000 0.943 273 R CB 1.926 32.361 30.300 0.226 0.000 1.228 273 R HN 0.892 nan 8.270 nan 0.000 0.467 274 W N 3.820 125.270 121.300 0.249 0.000 2.322 274 W HA -0.010 4.648 4.660 -0.003 0.000 0.328 274 W C -0.640 175.963 176.519 0.140 0.000 1.395 274 W CA 0.372 57.844 57.345 0.211 0.000 1.267 274 W CB 0.734 30.336 29.460 0.237 0.000 1.259 274 W HN 0.484 nan 8.180 nan 0.000 0.560 275 E N 7.814 127.579 120.200 -0.726 0.000 2.346 275 E HA 0.251 4.599 4.350 -0.003 0.000 0.239 275 E C -2.653 173.159 176.600 -1.312 0.000 0.943 275 E CA -2.286 53.640 56.400 -0.791 0.000 0.751 275 E CB 0.760 30.251 29.700 -0.348 0.000 1.241 275 E HN 0.257 nan 8.360 nan 0.000 0.423 276 P HA 0.131 nan 4.420 nan 0.000 0.266 276 P C -1.949 175.100 177.300 -0.418 0.000 1.215 276 P CA -0.806 61.796 63.100 -0.831 0.000 0.763 276 P CB -0.052 31.439 31.700 -0.349 0.000 0.806 277 P HA 0.059 nan 4.420 nan 0.000 0.265 277 P C -1.639 175.594 177.300 -0.111 0.000 1.187 277 P CA -0.569 62.434 63.100 -0.161 0.000 0.766 277 P CB -0.622 31.026 31.700 -0.087 0.000 0.820 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 278 P CB 0.000 31.666 31.700 -0.056 0.000 0.726