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 1ll0_1_C DATA FIRST_RESID -1 DATA SEQUENCE MXTDQAFVTL TTNDAYAKGA LVLGSSLKQH RTSRRLAVLT TPQVSDTMRK DATA SEQUENCE ALEIVFDEVI TVDILDSGDS AHLTLMKRPE LGVTLTKLHC WSLTQYSKCV DATA SEQUENCE FMDADTLVLA NIDDLFEREE LSAAPDPGWP DCFNSGVFVY QPSVETYNQL DATA SEQUENCE LHVASEQGSF DGGDQGLLNT FFNSWATTDI RKHLPFIYNL SSISIYSYLP DATA SEQUENCE AFKAFGANAK VVHFLGQTKP WNYTYDTKTK SVRSXXXXXT MTHPQFLNVW DATA SEQUENCE WDIFTTSVVP LLQQFGLV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 -1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 -1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 D N 0.540 120.968 120.400 0.048 0.000 2.469 2 D HA 0.162 4.802 4.640 0.000 0.000 0.215 2 D C 0.221 176.636 176.300 0.193 0.000 1.154 2 D CA -0.162 53.887 54.000 0.082 0.000 0.832 2 D CB 0.386 41.181 40.800 -0.008 0.000 1.008 2 D HN 0.491 nan 8.370 nan 0.000 0.506 3 Q N 0.331 120.164 119.800 0.056 0.000 2.340 3 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 3 Q C -1.108 174.746 176.000 -0.244 0.000 1.031 3 Q CA -0.862 54.831 55.803 -0.185 0.000 0.804 3 Q CB 2.868 31.224 28.738 -0.637 0.000 1.286 3 Q HN 0.227 nan 8.270 nan 0.000 0.448 4 A N 1.839 124.480 122.820 -0.298 0.000 2.602 4 A HA 0.785 5.105 4.320 0.000 0.000 0.290 4 A C -1.860 175.628 177.584 -0.160 0.000 1.114 4 A CA -0.619 51.242 52.037 -0.294 0.000 0.683 4 A CB 1.105 19.611 19.000 -0.823 0.000 1.281 4 A HN 0.564 nan 8.150 nan 0.000 0.416 5 F N 0.656 120.562 119.950 -0.074 0.000 2.404 5 F HA 0.545 5.072 4.527 0.000 0.000 0.354 5 F C 0.135 175.858 175.800 -0.129 0.000 1.122 5 F CA -0.221 57.735 58.000 -0.073 0.000 1.080 5 F CB 2.022 40.985 39.000 -0.062 0.000 1.131 5 F HN 0.287 nan 8.300 nan 0.000 0.471 6 V N 2.520 122.383 119.914 -0.085 0.000 2.513 6 V HA 0.689 4.809 4.120 0.000 0.000 0.299 6 V C -0.100 175.646 176.094 -0.580 0.000 1.035 6 V CA -0.545 61.659 62.300 -0.160 0.000 0.889 6 V CB 1.836 33.664 31.823 0.008 0.000 0.988 6 V HN 0.793 nan 8.190 nan 0.000 0.440 7 T N 3.641 117.936 114.554 -0.432 0.000 2.883 7 T HA 0.730 5.080 4.350 0.000 0.000 0.296 7 T C -1.795 172.737 174.700 -0.281 0.000 1.117 7 T CA -0.428 61.323 62.100 -0.583 0.000 1.006 7 T CB 1.623 70.362 68.868 -0.216 0.000 1.191 7 T HN 0.556 nan 8.240 nan 0.000 0.508 8 L N 2.277 123.433 121.223 -0.112 0.000 2.362 8 L HA 0.842 5.182 4.340 0.000 0.000 0.271 8 L C -0.524 176.339 176.870 -0.011 0.000 1.002 8 L CA -0.045 54.817 54.840 0.035 0.000 0.818 8 L CB 2.238 44.435 42.059 0.231 0.000 1.298 8 L HN 0.674 nan 8.230 nan 0.000 0.420 9 T N 1.729 116.248 114.554 -0.058 0.000 3.009 9 T HA 0.282 4.632 4.350 0.000 0.000 0.346 9 T C 0.676 175.328 174.700 -0.079 0.000 1.092 9 T CA 0.202 62.262 62.100 -0.066 0.000 1.080 9 T CB 0.137 68.931 68.868 -0.123 0.000 1.037 9 T HN 0.842 nan 8.240 nan 0.000 0.487 10 T N 2.191 116.676 114.554 -0.115 0.000 3.118 10 T HA 0.154 4.504 4.350 0.000 0.000 0.260 10 T C 0.637 175.291 174.700 -0.076 0.000 1.139 10 T CA 0.230 62.261 62.100 -0.114 0.000 1.085 10 T CB -0.552 68.207 68.868 -0.181 0.000 0.934 10 T HN 0.806 nan 8.240 nan 0.000 0.518 11 N N -1.049 117.621 118.700 -0.050 0.000 3.501 11 N HA 0.129 4.869 4.740 0.000 0.000 0.235 11 N C -0.911 174.579 175.510 -0.032 0.000 1.442 11 N CA -0.554 52.483 53.050 -0.022 0.000 0.872 11 N CB 0.165 38.661 38.487 0.014 0.000 1.414 11 N HN -0.215 nan 8.380 nan 0.000 0.485 12 D N -0.346 120.028 120.400 -0.043 0.000 2.182 12 D HA -0.038 4.602 4.640 0.000 0.000 0.201 12 D C 1.740 177.942 176.300 -0.164 0.000 0.986 12 D CA 2.238 56.189 54.000 -0.082 0.000 0.847 12 D CB -0.264 40.507 40.800 -0.050 0.000 0.942 12 D HN 0.636 nan 8.370 nan 0.000 0.467 13 A N 0.016 122.736 122.820 -0.167 0.000 1.835 13 A HA -0.213 4.107 4.320 0.000 0.000 0.215 13 A C 1.875 178.851 177.584 -1.014 0.000 1.199 13 A CA 1.216 52.972 52.037 -0.468 0.000 0.615 13 A CB -1.252 17.638 19.000 -0.183 0.000 0.838 13 A HN 0.264 nan 8.150 nan 0.000 0.444 14 Y N 0.196 120.033 120.300 -0.771 0.000 2.333 14 Y HA -0.067 4.483 4.550 0.000 0.000 0.290 14 Y C 2.846 178.425 175.900 -0.535 0.000 1.144 14 Y CA 0.509 58.128 58.100 -0.801 0.000 1.228 14 Y CB -0.690 37.625 38.460 -0.241 0.000 0.985 14 Y HN 0.348 nan 8.280 nan 0.000 0.542 15 A N 0.425 123.103 122.820 -0.236 0.000 1.958 15 A HA -0.296 4.024 4.320 0.000 0.000 0.221 15 A C 2.238 179.720 177.584 -0.171 0.000 1.178 15 A CA 2.142 54.075 52.037 -0.173 0.000 0.642 15 A CB -0.530 18.381 19.000 -0.147 0.000 0.816 15 A HN 0.462 nan 8.150 nan 0.000 0.453 16 K N -1.088 119.153 120.400 -0.265 0.000 2.026 16 K HA -0.077 4.243 4.320 0.000 0.000 0.208 16 K C 2.211 178.802 176.600 -0.016 0.000 1.048 16 K CA 1.082 57.311 56.287 -0.096 0.000 0.929 16 K CB -0.553 31.873 32.500 -0.125 0.000 0.713 16 K HN 0.458 nan 8.250 nan 0.000 0.439 17 G N 1.387 110.119 108.800 -0.114 0.000 2.442 17 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 17 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 17 G C 1.643 176.654 174.900 0.185 0.000 1.141 17 G CA 1.079 46.353 45.100 0.291 0.000 0.763 17 G HN 0.362 nan 8.290 nan 0.000 0.554 18 A N 0.550 123.413 122.820 0.072 0.000 1.902 18 A HA 0.070 4.390 4.320 0.000 0.000 0.217 18 A C 2.440 180.156 177.584 0.220 0.000 1.181 18 A CA 1.321 53.428 52.037 0.116 0.000 0.623 18 A CB -0.388 18.588 19.000 -0.041 0.000 0.818 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 L N -0.533 120.759 121.223 0.115 0.000 2.056 19 L HA -0.153 4.187 4.340 0.000 0.000 0.207 19 L C 2.512 179.356 176.870 -0.043 0.000 1.078 19 L CA 1.097 55.982 54.840 0.074 0.000 0.749 19 L CB -0.512 41.548 42.059 0.002 0.000 0.901 19 L HN 0.268 nan 8.230 nan 0.000 0.433 20 V N -0.230 119.621 119.914 -0.106 0.000 2.358 20 V HA -0.284 3.836 4.120 0.000 0.000 0.246 20 V C 2.317 178.320 176.094 -0.151 0.000 1.047 20 V CA 1.363 63.494 62.300 -0.282 0.000 1.035 20 V CB -0.346 31.061 31.823 -0.693 0.000 0.658 20 V HN 0.342 nan 8.190 nan 0.000 0.452 21 L N 0.564 121.779 121.223 -0.013 0.000 1.944 21 L HA -0.177 4.163 4.340 0.000 0.000 0.218 21 L C 2.545 179.350 176.870 -0.109 0.000 1.075 21 L CA 2.425 57.268 54.840 0.004 0.000 0.767 21 L CB -1.132 40.980 42.059 0.090 0.000 0.890 21 L HN 0.424 nan 8.230 nan 0.000 0.434 22 G N -1.146 107.566 108.800 -0.146 0.000 2.529 22 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 22 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 22 G C 1.591 176.292 174.900 -0.332 0.000 1.177 22 G CA 1.123 45.962 45.100 -0.434 0.000 0.773 22 G HN 0.493 nan 8.290 nan 0.000 0.573 23 S N 0.824 116.377 115.700 -0.245 0.000 2.374 23 S HA -0.211 4.259 4.470 0.000 0.000 0.227 23 S C 2.803 177.294 174.600 -0.181 0.000 1.037 23 S CA 1.991 60.065 58.200 -0.210 0.000 1.024 23 S CB -0.405 62.676 63.200 -0.198 0.000 0.861 23 S HN 0.735 nan 8.310 nan 0.000 0.456 24 S N 1.822 117.434 115.700 -0.146 0.000 2.368 24 S HA 0.017 4.487 4.470 0.000 0.000 0.224 24 S C 1.844 176.425 174.600 -0.031 0.000 1.029 24 S CA 0.803 58.973 58.200 -0.050 0.000 0.988 24 S CB -0.748 62.456 63.200 0.006 0.000 0.838 24 S HN 0.414 nan 8.310 nan 0.000 0.462 25 L N 1.070 122.194 121.223 -0.165 0.000 2.012 25 L HA -0.138 4.202 4.340 0.000 0.000 0.210 25 L C 2.914 179.659 176.870 -0.208 0.000 1.073 25 L CA 1.722 56.400 54.840 -0.270 0.000 0.748 25 L CB -0.443 41.316 42.059 -0.501 0.000 0.891 25 L HN 0.360 nan 8.230 nan 0.000 0.431 26 K N -0.459 119.812 120.400 -0.216 0.000 2.001 26 K HA -0.256 4.064 4.320 0.000 0.000 0.208 26 K C 2.063 178.573 176.600 -0.151 0.000 1.048 26 K CA 1.485 57.666 56.287 -0.176 0.000 0.932 26 K CB -0.252 32.138 32.500 -0.184 0.000 0.715 26 K HN 0.273 nan 8.250 nan 0.000 0.437 27 Q N 0.488 120.177 119.800 -0.184 0.000 2.268 27 Q HA -0.213 4.127 4.340 0.000 0.000 0.210 27 Q C 0.709 176.496 176.000 -0.355 0.000 0.988 27 Q CA 1.463 57.109 55.803 -0.263 0.000 0.883 27 Q CB 0.048 28.596 28.738 -0.316 0.000 0.911 27 Q HN 0.448 nan 8.270 nan 0.000 0.430 28 H N 0.226 119.237 119.070 -0.097 0.000 2.524 28 H HA 0.220 4.776 4.556 0.000 0.000 0.299 28 H C -0.275 175.015 175.328 -0.064 0.000 1.074 28 H CA 0.001 56.006 56.048 -0.072 0.000 1.115 28 H CB 0.130 29.847 29.762 -0.076 0.000 1.522 28 H HN 0.247 nan 8.280 nan 0.000 0.543 29 R N 0.663 121.150 120.500 -0.021 0.000 3.092 29 R HA -0.149 4.191 4.340 0.000 0.000 0.245 29 R C 0.224 176.524 176.300 0.000 0.000 0.881 29 R CA 0.706 56.794 56.100 -0.020 0.000 0.614 29 R CB -1.964 28.331 30.300 -0.007 0.000 1.128 29 R HN 0.200 nan 8.270 nan 0.000 0.483 30 T N -1.001 113.537 114.554 -0.028 0.000 2.910 30 T HA 0.277 4.627 4.350 0.000 0.000 0.293 30 T C 1.391 176.102 174.700 0.019 0.000 1.015 30 T CA 0.019 62.125 62.100 0.010 0.000 1.094 30 T CB 1.080 69.907 68.868 -0.067 0.000 0.968 30 T HN 0.421 nan 8.240 nan 0.000 0.521 31 S N 3.671 119.403 115.700 0.054 0.000 2.540 31 S HA 0.305 4.775 4.470 0.000 0.000 0.218 31 S C 0.810 175.407 174.600 -0.005 0.000 0.977 31 S CA -0.678 57.530 58.200 0.013 0.000 0.918 31 S CB 0.152 63.354 63.200 0.004 0.000 0.806 31 S HN 0.553 nan 8.310 nan 0.000 0.496 32 R N 1.666 122.191 120.500 0.042 0.000 2.524 32 R HA 0.522 4.862 4.340 0.000 0.000 0.236 32 R C 0.270 176.605 176.300 0.058 0.000 1.240 32 R CA -0.588 55.510 56.100 -0.004 0.000 1.111 32 R CB 0.220 30.497 30.300 -0.038 0.000 1.436 32 R HN 0.295 nan 8.270 nan 0.000 0.573 33 R N 0.472 121.003 120.500 0.051 0.000 2.573 33 R HA 0.488 4.828 4.340 0.000 0.000 0.272 33 R C -0.278 176.062 176.300 0.067 0.000 1.009 33 R CA -0.739 55.398 56.100 0.061 0.000 1.059 33 R CB 0.601 30.977 30.300 0.127 0.000 1.112 33 R HN 0.335 nan 8.270 nan 0.000 0.517 34 L N 1.662 122.905 121.223 0.033 0.000 2.316 34 L HA 0.511 4.851 4.340 0.000 0.000 0.280 34 L C -0.203 176.825 176.870 0.264 0.000 1.006 34 L CA -0.695 54.163 54.840 0.029 0.000 0.836 34 L CB 1.687 43.538 42.059 -0.348 0.000 1.221 34 L HN 0.666 nan 8.230 nan 0.000 0.418 35 A N 3.375 126.363 122.820 0.281 0.000 2.337 35 A HA 0.859 5.179 4.320 0.000 0.000 0.331 35 A C -1.045 176.646 177.584 0.178 0.000 1.137 35 A CA -0.624 51.569 52.037 0.261 0.000 0.807 35 A CB 2.288 21.355 19.000 0.111 0.000 1.250 35 A HN 0.439 nan 8.150 nan 0.000 0.468 36 V N 2.897 122.761 119.914 -0.083 0.000 2.733 36 V HA 0.553 4.673 4.120 0.000 0.000 0.306 36 V C -1.376 174.602 176.094 -0.193 0.000 1.084 36 V CA -0.614 61.468 62.300 -0.364 0.000 0.905 36 V CB 1.560 32.703 31.823 -1.134 0.000 1.010 36 V HN 0.806 nan 8.190 nan 0.000 0.424 37 L N 6.523 127.682 121.223 -0.106 0.000 2.292 37 L HA 0.705 5.045 4.340 0.000 0.000 0.284 37 L C 0.490 177.313 176.870 -0.079 0.000 1.065 37 L CA -0.086 54.730 54.840 -0.040 0.000 0.806 37 L CB 1.752 43.846 42.059 0.058 0.000 1.175 37 L HN 0.885 nan 8.230 nan 0.000 0.431 38 T N -1.218 113.287 114.554 -0.082 0.000 2.924 38 T HA 0.717 5.067 4.350 0.000 0.000 0.291 38 T C -0.155 174.508 174.700 -0.063 0.000 1.045 38 T CA -0.687 61.362 62.100 -0.086 0.000 1.015 38 T CB 2.118 70.924 68.868 -0.104 0.000 1.103 38 T HN 0.608 nan 8.240 nan 0.000 0.496 39 T N -1.603 112.917 114.554 -0.056 0.000 2.942 39 T HA 0.584 4.934 4.350 0.000 0.000 0.289 39 T C -2.156 172.521 174.700 -0.038 0.000 1.044 39 T CA -2.131 59.944 62.100 -0.043 0.000 1.023 39 T CB 1.259 70.108 68.868 -0.032 0.000 1.123 39 T HN 0.299 nan 8.240 nan 0.000 0.512 40 P HA -0.100 nan 4.420 nan 0.000 0.220 40 P C 1.413 178.702 177.300 -0.019 0.000 1.144 40 P CA 0.814 63.901 63.100 -0.022 0.000 0.800 40 P CB 0.097 31.789 31.700 -0.014 0.000 0.772 41 Q N -0.515 119.274 119.800 -0.020 0.000 2.291 41 Q HA -0.024 4.317 4.340 0.000 0.000 0.205 41 Q C 0.183 176.170 176.000 -0.022 0.000 0.970 41 Q CA 0.586 56.380 55.803 -0.015 0.000 0.876 41 Q CB -0.738 27.992 28.738 -0.014 0.000 0.935 41 Q HN 0.058 nan 8.270 nan 0.000 0.455 42 V N 1.956 121.849 119.914 -0.035 0.000 2.488 42 V HA 0.134 4.255 4.120 0.000 0.000 0.277 42 V C 0.256 176.325 176.094 -0.041 0.000 1.046 42 V CA -0.197 62.075 62.300 -0.047 0.000 0.986 42 V CB 0.740 32.521 31.823 -0.069 0.000 0.989 42 V HN 0.350 nan 8.190 nan 0.000 0.475 43 S N 3.313 118.991 115.700 -0.037 0.000 2.552 43 S HA -0.005 4.465 4.470 0.000 0.000 0.289 43 S C 0.914 175.493 174.600 -0.034 0.000 1.304 43 S CA -0.358 57.826 58.200 -0.027 0.000 1.063 43 S CB 0.493 63.682 63.200 -0.018 0.000 0.848 43 S HN 0.738 nan 8.310 nan 0.000 0.499 44 D N 3.132 123.523 120.400 -0.016 0.000 2.133 44 D HA -0.142 4.498 4.640 0.000 0.000 0.192 44 D C 1.856 178.150 176.300 -0.010 0.000 1.001 44 D CA 2.146 56.141 54.000 -0.009 0.000 0.844 44 D CB -0.709 40.097 40.800 0.009 0.000 0.944 44 D HN 0.790 nan 8.370 nan 0.000 0.447 45 T N 1.195 115.752 114.554 0.004 0.000 2.622 45 T HA -0.223 4.127 4.350 0.000 0.000 0.266 45 T C 1.941 176.560 174.700 -0.135 0.000 1.047 45 T CA 1.534 63.646 62.100 0.019 0.000 1.159 45 T CB -0.350 68.554 68.868 0.061 0.000 0.863 45 T HN 0.045 nan 8.240 nan 0.000 0.422 46 M N 1.337 120.856 119.600 -0.135 0.000 2.144 46 M HA -0.061 4.419 4.480 0.000 0.000 0.260 46 M C 2.158 178.322 176.300 -0.225 0.000 1.067 46 M CA 1.514 56.693 55.300 -0.201 0.000 1.095 46 M CB -0.507 32.018 32.600 -0.124 0.000 1.365 46 M HN 0.053 nan 8.290 nan 0.000 0.406 47 R N -0.389 120.020 120.500 -0.152 0.000 2.120 47 R HA -0.134 4.206 4.340 0.000 0.000 0.234 47 R C 1.955 178.175 176.300 -0.133 0.000 1.123 47 R CA 1.467 57.491 56.100 -0.128 0.000 0.975 47 R CB -0.083 30.170 30.300 -0.079 0.000 0.866 47 R HN 0.416 nan 8.270 nan 0.000 0.446 48 K N -0.693 119.616 120.400 -0.153 0.000 2.296 48 K HA 0.015 4.335 4.320 0.000 0.000 0.200 48 K C 1.851 178.290 176.600 -0.268 0.000 1.048 48 K CA 0.832 57.066 56.287 -0.089 0.000 0.966 48 K CB 0.184 32.756 32.500 0.121 0.000 0.754 48 K HN 0.163 nan 8.250 nan 0.000 0.466 49 A N 1.279 123.704 122.820 -0.658 0.000 1.929 49 A HA -0.072 4.248 4.320 0.000 0.000 0.216 49 A C 2.028 179.469 177.584 -0.239 0.000 1.176 49 A CA 0.910 52.508 52.037 -0.732 0.000 0.628 49 A CB -0.448 18.064 19.000 -0.814 0.000 0.816 49 A HN 0.137 nan 8.150 nan 0.000 0.444 50 L N -0.701 120.416 121.223 -0.175 0.000 2.079 50 L HA -0.217 4.123 4.340 0.000 0.000 0.210 50 L C 2.489 179.394 176.870 0.059 0.000 1.081 50 L CA 1.649 56.463 54.840 -0.042 0.000 0.752 50 L CB -0.453 41.517 42.059 -0.149 0.000 0.896 50 L HN 0.462 nan 8.230 nan 0.000 0.433 51 E N -0.251 119.953 120.200 0.007 0.000 2.333 51 E HA -0.210 4.140 4.350 0.000 0.000 0.198 51 E C 2.047 178.694 176.600 0.078 0.000 1.007 51 E CA 0.632 57.065 56.400 0.055 0.000 0.845 51 E CB 0.196 29.920 29.700 0.040 0.000 0.766 51 E HN 0.387 nan 8.360 nan 0.000 0.507 52 I N -0.151 120.460 120.570 0.069 0.000 2.235 52 I HA -0.166 4.004 4.170 0.000 0.000 0.241 52 I C 2.217 178.360 176.117 0.043 0.000 1.085 52 I CA 0.918 62.262 61.300 0.072 0.000 1.378 52 I CB -0.989 37.069 38.000 0.097 0.000 1.076 52 I HN 0.025 nan 8.210 nan 0.000 0.415 53 V N 0.142 120.087 119.914 0.052 0.000 2.346 53 V HA -0.094 4.026 4.120 0.000 0.000 0.244 53 V C 0.964 177.002 176.094 -0.094 0.000 1.037 53 V CA 0.886 63.172 62.300 -0.024 0.000 1.029 53 V CB -0.540 31.273 31.823 -0.017 0.000 0.663 53 V HN 0.006 nan 8.190 nan 0.000 0.454 54 F N 0.740 120.664 119.950 -0.044 0.000 2.371 54 F HA 0.291 4.819 4.527 0.000 0.000 0.329 54 F C 1.442 177.238 175.800 -0.007 0.000 1.107 54 F CA -0.569 57.414 58.000 -0.029 0.000 1.137 54 F CB 0.421 39.402 39.000 -0.032 0.000 1.214 54 F HN -0.034 nan 8.300 nan 0.000 0.536 55 D N 0.415 120.911 120.400 0.161 0.000 2.103 55 D HA -0.065 4.575 4.640 0.000 0.000 0.199 55 D C 0.168 176.555 176.300 0.145 0.000 0.978 55 D CA 1.356 55.428 54.000 0.120 0.000 0.829 55 D CB 0.181 41.044 40.800 0.105 0.000 0.981 55 D HN 0.541 nan 8.370 nan 0.000 0.464 56 E N 0.011 120.326 120.200 0.191 0.000 2.212 56 E HA 0.419 4.769 4.350 0.000 0.000 0.268 56 E C -1.029 175.637 176.600 0.110 0.000 0.902 56 E CA -0.454 56.036 56.400 0.151 0.000 0.779 56 E CB 3.187 33.002 29.700 0.191 0.000 1.172 56 E HN -0.274 nan 8.360 nan 0.000 0.409 57 V N 4.622 124.565 119.914 0.049 0.000 2.320 57 V HA 0.193 4.313 4.120 0.000 0.000 0.257 57 V C -0.446 175.635 176.094 -0.022 0.000 0.996 57 V CA -0.506 61.782 62.300 -0.021 0.000 0.928 57 V CB -0.075 31.726 31.823 -0.038 0.000 1.169 57 V HN 0.577 nan 8.190 nan 0.000 0.475 58 I N 2.140 122.707 120.570 -0.005 0.000 2.683 58 I HA 0.123 4.293 4.170 0.000 0.000 0.286 58 I C 1.044 177.139 176.117 -0.037 0.000 1.175 58 I CA 1.303 62.600 61.300 -0.005 0.000 1.429 58 I CB 0.626 38.642 38.000 0.025 0.000 1.371 58 I HN 0.349 nan 8.210 nan 0.000 0.569 59 T N 6.145 120.672 114.554 -0.044 0.000 2.767 59 T HA 0.554 4.904 4.350 0.000 0.000 0.284 59 T C -0.344 174.302 174.700 -0.089 0.000 0.973 59 T CA -0.470 61.594 62.100 -0.060 0.000 0.996 59 T CB 0.869 69.708 68.868 -0.049 0.000 0.927 59 T HN 0.244 nan 8.240 nan 0.000 0.456 60 V N 3.549 123.398 119.914 -0.108 0.000 2.448 60 V HA 0.504 4.624 4.120 0.000 0.000 0.295 60 V C -0.522 175.500 176.094 -0.121 0.000 1.025 60 V CA -0.836 61.351 62.300 -0.189 0.000 0.859 60 V CB 1.835 33.505 31.823 -0.255 0.000 0.988 60 V HN 0.835 nan 8.190 nan 0.000 0.431 61 D N 3.736 124.071 120.400 -0.108 0.000 2.378 61 D HA 0.313 4.953 4.640 0.000 0.000 0.265 61 D C 0.960 177.267 176.300 0.011 0.000 1.229 61 D CA -0.506 53.472 54.000 -0.036 0.000 0.914 61 D CB 1.010 41.792 40.800 -0.029 0.000 1.140 61 D HN 0.524 nan 8.370 nan 0.000 0.516 62 I N -0.098 120.509 120.570 0.063 0.000 2.916 62 I HA -0.090 4.080 4.170 0.000 0.000 0.267 62 I C 1.250 177.520 176.117 0.254 0.000 1.263 62 I CA 0.532 61.933 61.300 0.168 0.000 1.471 62 I CB -0.133 37.981 38.000 0.190 0.000 1.089 62 I HN 0.251 nan 8.210 nan 0.000 0.468 63 L N 0.837 122.161 121.223 0.169 0.000 2.217 63 L HA -0.022 4.318 4.340 0.000 0.000 0.211 63 L C 1.111 178.049 176.870 0.113 0.000 1.107 63 L CA 0.575 55.541 54.840 0.210 0.000 0.783 63 L CB -0.707 41.414 42.059 0.104 0.000 0.919 63 L HN 0.331 nan 8.230 nan 0.000 0.442 64 D N 0.286 120.684 120.400 -0.003 0.000 2.401 64 D HA -0.039 4.601 4.640 0.000 0.000 0.254 64 D C 1.047 177.110 176.300 -0.394 0.000 1.192 64 D CA 0.188 54.106 54.000 -0.136 0.000 0.885 64 D CB 1.479 42.236 40.800 -0.072 0.000 1.147 64 D HN -0.010 nan 8.370 nan 0.000 0.478 65 S N 2.691 118.039 115.700 -0.588 0.000 2.440 65 S HA -0.132 4.338 4.470 0.000 0.000 0.240 65 S C 1.828 176.236 174.600 -0.319 0.000 1.014 65 S CA 0.990 58.722 58.200 -0.780 0.000 0.980 65 S CB 0.028 63.007 63.200 -0.368 0.000 0.775 65 S HN 0.707 nan 8.310 nan 0.000 0.499 66 G N 0.868 109.563 108.800 -0.174 0.000 2.712 66 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 66 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 66 G C 0.219 175.123 174.900 0.007 0.000 1.142 66 G CA -0.189 44.877 45.100 -0.057 0.000 0.789 66 G HN 0.403 nan 8.290 nan 0.000 0.535 67 D N 0.914 121.327 120.400 0.021 0.000 2.390 67 D HA 0.081 4.721 4.640 0.000 0.000 0.249 67 D C 1.934 178.362 176.300 0.212 0.000 1.144 67 D CA 0.377 54.453 54.000 0.127 0.000 0.880 67 D CB 1.414 42.300 40.800 0.142 0.000 1.182 67 D HN 0.151 nan 8.370 nan 0.000 0.451 68 S N 3.509 119.367 115.700 0.264 0.000 2.372 68 S HA -0.285 4.185 4.470 0.000 0.000 0.227 68 S C 1.973 176.716 174.600 0.238 0.000 1.044 68 S CA 1.328 59.690 58.200 0.269 0.000 1.050 68 S CB -0.412 63.019 63.200 0.386 0.000 0.901 68 S HN 0.594 nan 8.310 nan 0.000 0.447 69 A N 1.554 124.555 122.820 0.301 0.000 1.968 69 A HA -0.036 4.284 4.320 0.000 0.000 0.217 69 A C 1.855 179.532 177.584 0.154 0.000 1.169 69 A CA 1.657 53.807 52.037 0.187 0.000 0.638 69 A CB -1.204 17.949 19.000 0.254 0.000 0.812 69 A HN 0.663 nan 8.150 nan 0.000 0.446 70 H N 0.269 119.402 119.070 0.104 0.000 2.275 70 H HA -0.252 4.305 4.556 0.000 0.000 0.287 70 H C 1.718 177.064 175.328 0.031 0.000 1.097 70 H CA 2.599 58.684 56.048 0.062 0.000 1.169 70 H CB -0.551 29.245 29.762 0.056 0.000 1.349 70 H HN 0.347 nan 8.280 nan 0.000 0.501 71 L N -0.759 120.518 121.223 0.091 0.000 2.151 71 L HA -0.290 4.050 4.340 0.000 0.000 0.215 71 L C 2.434 179.261 176.870 -0.072 0.000 1.084 71 L CA 2.014 56.851 54.840 -0.005 0.000 0.764 71 L CB -0.518 41.565 42.059 0.039 0.000 0.891 71 L HN 0.510 nan 8.230 nan 0.000 0.435 72 T N -0.581 113.938 114.554 -0.059 0.000 2.851 72 T HA -0.142 4.209 4.350 0.000 0.000 0.262 72 T C 1.757 176.400 174.700 -0.094 0.000 1.043 72 T CA 0.887 62.939 62.100 -0.081 0.000 1.140 72 T CB -0.254 68.565 68.868 -0.082 0.000 0.872 72 T HN 0.157 nan 8.240 nan 0.000 0.446 73 L N 1.176 122.338 121.223 -0.100 0.000 2.129 73 L HA -0.067 4.273 4.340 0.000 0.000 0.212 73 L C 2.122 178.908 176.870 -0.140 0.000 1.087 73 L CA 1.664 56.440 54.840 -0.108 0.000 0.757 73 L CB -0.778 41.216 42.059 -0.109 0.000 0.896 73 L HN 0.149 nan 8.230 nan 0.000 0.434 74 M N -0.507 118.975 119.600 -0.195 0.000 2.065 74 M HA -0.219 4.261 4.480 0.000 0.000 0.259 74 M C 2.343 178.583 176.300 -0.100 0.000 1.069 74 M CA 1.977 57.179 55.300 -0.163 0.000 1.110 74 M CB -1.099 31.403 32.600 -0.164 0.000 1.328 74 M HN 0.261 nan 8.290 nan 0.000 0.405 75 K N 0.885 121.230 120.400 -0.092 0.000 2.097 75 K HA -0.081 4.239 4.320 0.000 0.000 0.206 75 K C 0.270 176.831 176.600 -0.066 0.000 1.049 75 K CA 1.314 57.557 56.287 -0.074 0.000 0.933 75 K CB 0.156 32.608 32.500 -0.081 0.000 0.717 75 K HN 0.257 nan 8.250 nan 0.000 0.442 76 R N -0.284 120.174 120.500 -0.069 0.000 2.629 76 R HA 0.207 4.547 4.340 0.000 0.000 0.275 76 R C -2.383 173.885 176.300 -0.054 0.000 1.719 76 R CA -1.552 54.514 56.100 -0.058 0.000 1.472 76 R CB 1.413 31.678 30.300 -0.059 0.000 1.237 76 R HN 0.045 nan 8.270 nan 0.000 0.589 77 P HA -0.246 nan 4.420 nan 0.000 0.218 77 P C 1.148 178.430 177.300 -0.030 0.000 1.146 77 P CA 1.130 64.205 63.100 -0.042 0.000 0.813 77 P CB 0.334 32.012 31.700 -0.036 0.000 0.778 78 E N 0.210 120.392 120.200 -0.030 0.000 2.347 78 E HA -0.106 4.244 4.350 0.000 0.000 0.196 78 E C 1.037 177.620 176.600 -0.028 0.000 1.008 78 E CA 0.781 57.166 56.400 -0.026 0.000 0.852 78 E CB -0.980 28.705 29.700 -0.026 0.000 0.783 78 E HN 0.331 nan 8.360 nan 0.000 0.505 79 L N 1.451 122.654 121.223 -0.033 0.000 2.888 79 L HA 0.300 4.640 4.340 0.000 0.000 0.237 79 L C 1.751 178.612 176.870 -0.016 0.000 1.288 79 L CA -0.038 54.782 54.840 -0.033 0.000 1.110 79 L CB 0.011 42.042 42.059 -0.046 0.000 1.441 79 L HN 0.119 nan 8.230 nan 0.000 0.474 80 G N 0.312 109.107 108.800 -0.008 0.000 2.453 80 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 80 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 80 G C 1.429 176.342 174.900 0.023 0.000 1.201 80 G CA 0.787 45.893 45.100 0.010 0.000 0.784 80 G HN 0.197 nan 8.290 nan 0.000 0.545 81 V N 1.116 121.034 119.914 0.006 0.000 2.407 81 V HA -0.183 3.937 4.120 0.000 0.000 0.248 81 V C 3.151 179.260 176.094 0.024 0.000 1.055 81 V CA 2.306 64.610 62.300 0.007 0.000 1.049 81 V CB -1.021 30.789 31.823 -0.022 0.000 0.662 81 V HN 0.400 nan 8.190 nan 0.000 0.455 82 T N 0.727 115.286 114.554 0.007 0.000 2.674 82 T HA -0.141 4.209 4.350 0.000 0.000 0.265 82 T C 1.874 176.590 174.700 0.027 0.000 1.039 82 T CA 1.625 63.725 62.100 -0.001 0.000 1.150 82 T CB -0.328 68.519 68.868 -0.035 0.000 0.864 82 T HN 0.327 nan 8.240 nan 0.000 0.427 83 L N 0.663 121.909 121.223 0.039 0.000 2.141 83 L HA -0.081 4.259 4.340 0.000 0.000 0.209 83 L C 2.857 179.848 176.870 0.203 0.000 1.094 83 L CA 1.025 55.910 54.840 0.075 0.000 0.763 83 L CB -1.044 41.052 42.059 0.063 0.000 0.908 83 L HN 0.300 nan 8.230 nan 0.000 0.437 84 T N -0.486 114.188 114.554 0.200 0.000 2.777 84 T HA -0.206 4.144 4.350 0.000 0.000 0.266 84 T C 1.952 176.809 174.700 0.261 0.000 1.040 84 T CA 1.351 63.613 62.100 0.269 0.000 1.141 84 T CB -0.022 68.923 68.868 0.129 0.000 0.868 84 T HN 0.256 nan 8.240 nan 0.000 0.444 85 K N 0.885 121.378 120.400 0.156 0.000 2.097 85 K HA 0.060 4.380 4.320 0.000 0.000 0.205 85 K C 2.102 178.766 176.600 0.108 0.000 1.050 85 K CA 0.855 57.200 56.287 0.096 0.000 0.938 85 K CB -0.260 32.233 32.500 -0.012 0.000 0.718 85 K HN 0.282 nan 8.250 nan 0.000 0.442 86 L N 0.299 121.628 121.223 0.177 0.000 2.353 86 L HA -0.169 4.171 4.340 0.000 0.000 0.220 86 L C 1.696 178.817 176.870 0.418 0.000 1.133 86 L CA 1.047 56.079 54.840 0.319 0.000 0.798 86 L CB -0.559 41.614 42.059 0.191 0.000 0.922 86 L HN 0.331 nan 8.230 nan 0.000 0.445 87 H N -0.758 118.487 119.070 0.292 0.000 2.543 87 H HA -0.155 4.401 4.556 0.000 0.000 0.286 87 H C 2.395 177.807 175.328 0.140 0.000 1.037 87 H CA 1.346 57.454 56.048 0.100 0.000 1.250 87 H CB -0.133 29.662 29.762 0.055 0.000 1.373 87 H HN 0.617 nan 8.280 nan 0.000 0.580 88 C N -1.163 118.326 119.300 0.315 0.000 2.419 88 C HA -0.148 4.312 4.460 0.000 0.000 0.281 88 C C 2.357 177.601 174.990 0.424 0.000 1.336 88 C CA -0.119 59.086 59.018 0.313 0.000 1.770 88 C CB -1.143 26.681 27.740 0.141 0.000 1.929 88 C HN 0.664 nan 8.230 nan 0.000 0.509 89 W N 1.534 123.055 121.300 0.368 0.000 2.699 89 W HA 0.092 4.752 4.660 0.000 0.000 0.249 89 W C 2.101 178.700 176.519 0.133 0.000 1.280 89 W CA 1.013 58.591 57.345 0.388 0.000 1.345 89 W CB -0.373 29.301 29.460 0.356 0.000 1.128 89 W HN 0.402 nan 8.180 nan 0.000 0.642 90 S N 0.363 116.159 115.700 0.159 0.000 2.593 90 S HA 0.118 4.588 4.470 0.000 0.000 0.217 90 S C 0.958 175.605 174.600 0.078 0.000 0.966 90 S CA 0.062 58.261 58.200 -0.001 0.000 0.914 90 S CB -0.174 62.888 63.200 -0.230 0.000 0.776 90 S HN 0.032 nan 8.310 nan 0.000 0.523 91 L N 3.126 124.439 121.223 0.150 0.000 2.533 91 L HA 0.111 4.451 4.340 0.000 0.000 0.239 91 L C 1.633 178.580 176.870 0.129 0.000 1.376 91 L CA -0.188 54.755 54.840 0.173 0.000 1.240 91 L CB -0.789 41.459 42.059 0.315 0.000 1.487 91 L HN 0.281 nan 8.230 nan 0.000 0.419 92 T N -3.443 111.143 114.554 0.053 0.000 3.139 92 T HA -0.176 4.174 4.350 0.000 0.000 0.267 92 T C 1.603 176.260 174.700 -0.071 0.000 1.164 92 T CA 0.487 62.596 62.100 0.015 0.000 1.075 92 T CB -0.117 68.764 68.868 0.022 0.000 0.904 92 T HN 0.611 nan 8.240 nan 0.000 0.540 93 Q N 0.013 119.700 119.800 -0.189 0.000 2.515 93 Q HA 0.025 4.365 4.340 0.000 0.000 0.212 93 Q C -0.454 175.199 176.000 -0.579 0.000 0.970 93 Q CA 0.438 56.008 55.803 -0.388 0.000 0.941 93 Q CB -0.588 27.841 28.738 -0.514 0.000 0.998 93 Q HN 0.697 nan 8.270 nan 0.000 0.518 94 Y N 0.267 120.543 120.300 -0.040 0.000 2.509 94 Y HA 0.208 4.758 4.550 0.000 0.000 0.341 94 Y C 1.384 177.235 175.900 -0.081 0.000 1.038 94 Y CA -0.373 57.688 58.100 -0.066 0.000 1.089 94 Y CB 2.032 40.444 38.460 -0.080 0.000 1.241 94 Y HN 0.042 nan 8.280 nan 0.000 0.468 95 S N 0.636 116.382 115.700 0.077 0.000 2.456 95 S HA 0.136 4.606 4.470 0.000 0.000 0.224 95 S C 0.223 174.817 174.600 -0.010 0.000 1.035 95 S CA 0.246 58.457 58.200 0.019 0.000 0.940 95 S CB 0.317 63.524 63.200 0.011 0.000 0.799 95 S HN 0.632 nan 8.310 nan 0.000 0.508 96 K N -0.425 119.970 120.400 -0.008 0.000 2.557 96 K HA 0.558 4.878 4.320 0.000 0.000 0.257 96 K C -2.053 174.541 176.600 -0.010 0.000 0.933 96 K CA -0.737 55.521 56.287 -0.049 0.000 0.820 96 K CB 1.719 34.259 32.500 0.066 0.000 1.330 96 K HN 0.327 nan 8.250 nan 0.000 0.432 97 C N 1.649 120.826 119.300 -0.205 0.000 3.080 97 C HA 0.661 5.121 4.460 0.000 0.000 0.307 97 C C -0.777 174.133 174.990 -0.132 0.000 1.311 97 C CA -0.868 58.084 59.018 -0.111 0.000 1.533 97 C CB 1.587 29.219 27.740 -0.180 0.000 1.970 97 C HN 0.530 nan 8.230 nan 0.000 0.467 98 V N 1.622 121.301 119.914 -0.392 0.000 2.378 98 V HA 0.396 4.516 4.120 0.000 0.000 0.288 98 V C -0.651 175.212 176.094 -0.386 0.000 1.016 98 V CA -0.155 61.825 62.300 -0.533 0.000 0.840 98 V CB 1.138 32.373 31.823 -0.980 0.000 0.994 98 V HN 0.731 nan 8.190 nan 0.000 0.431 99 F N 6.181 125.719 119.950 -0.686 0.000 2.385 99 F HA 0.751 5.278 4.527 0.000 0.000 0.336 99 F C 0.045 175.487 175.800 -0.597 0.000 1.100 99 F CA -0.378 57.160 58.000 -0.771 0.000 1.116 99 F CB 1.258 39.352 39.000 -1.511 0.000 1.166 99 F HN 0.354 nan 8.300 nan 0.000 0.511 100 M N 5.216 124.305 119.600 -0.852 0.000 2.238 100 M HA 0.197 4.678 4.480 0.000 0.000 0.278 100 M C -1.332 174.733 176.300 -0.392 0.000 1.040 100 M CA -0.864 54.193 55.300 -0.405 0.000 0.969 100 M CB 1.741 34.225 32.600 -0.193 0.000 1.694 100 M HN 0.436 nan 8.290 nan 0.000 0.472 101 D N 1.623 121.976 120.400 -0.078 0.000 2.400 101 D HA 0.118 4.758 4.640 0.000 0.000 0.238 101 D C 0.951 177.329 176.300 0.130 0.000 1.157 101 D CA 0.261 54.327 54.000 0.109 0.000 0.889 101 D CB 1.190 42.135 40.800 0.241 0.000 1.199 101 D HN 0.786 nan 8.370 nan 0.000 0.436 102 A N 1.793 124.755 122.820 0.236 0.000 2.125 102 A HA -0.166 4.154 4.320 0.000 0.000 0.219 102 A C 0.845 178.690 177.584 0.435 0.000 1.156 102 A CA 1.060 53.274 52.037 0.294 0.000 0.671 102 A CB -0.209 18.981 19.000 0.317 0.000 0.794 102 A HN 0.535 nan 8.150 nan 0.000 0.459 103 D N 0.176 120.856 120.400 0.466 0.000 2.706 103 D HA 0.136 4.776 4.640 0.000 0.000 0.236 103 D C 0.411 176.972 176.300 0.434 0.000 1.231 103 D CA 0.435 54.695 54.000 0.434 0.000 0.828 103 D CB -0.866 40.113 40.800 0.298 0.000 1.015 103 D HN 0.327 nan 8.370 nan 0.000 0.484 104 T N -2.782 111.984 114.554 0.353 0.000 2.926 104 T HA 0.691 5.041 4.350 0.000 0.000 0.289 104 T C -0.425 174.436 174.700 0.269 0.000 1.054 104 T CA -1.082 61.153 62.100 0.225 0.000 1.015 104 T CB 2.217 71.108 68.868 0.039 0.000 1.167 104 T HN 0.145 nan 8.240 nan 0.000 0.526 105 L N 1.128 122.438 121.223 0.145 0.000 2.493 105 L HA 0.616 4.956 4.340 0.000 0.000 0.265 105 L C -1.506 175.370 176.870 0.010 0.000 0.954 105 L CA -1.084 53.858 54.840 0.170 0.000 0.844 105 L CB 2.190 44.477 42.059 0.380 0.000 1.302 105 L HN 0.632 nan 8.230 nan 0.000 0.405 106 V N 5.621 125.528 119.914 -0.012 0.000 2.432 106 V HA 0.187 4.307 4.120 0.000 0.000 0.275 106 V C 0.509 176.523 176.094 -0.133 0.000 1.043 106 V CA -0.328 61.910 62.300 -0.102 0.000 0.925 106 V CB 1.550 33.295 31.823 -0.129 0.000 0.985 106 V HN 0.620 nan 8.190 nan 0.000 0.466 107 L N 4.442 125.518 121.223 -0.245 0.000 2.640 107 L HA 0.629 4.969 4.340 0.000 0.000 0.230 107 L C 0.696 177.182 176.870 -0.640 0.000 1.123 107 L CA 0.598 55.297 54.840 -0.236 0.000 0.900 107 L CB -0.206 41.812 42.059 -0.067 0.000 1.146 107 L HN 0.822 nan 8.230 nan 0.000 0.484 108 A N -1.055 121.245 122.820 -0.867 0.000 2.586 108 A HA 0.447 4.767 4.320 0.000 0.000 0.291 108 A C -0.868 176.462 177.584 -0.424 0.000 1.062 108 A CA -0.758 50.848 52.037 -0.718 0.000 0.666 108 A CB 0.378 19.212 19.000 -0.277 0.000 1.281 108 A HN 0.016 nan 8.150 nan 0.000 0.421 109 N N 0.124 118.737 118.700 -0.144 0.000 2.447 109 N HA 0.286 5.026 4.740 0.000 0.000 0.263 109 N C 0.500 176.030 175.510 0.034 0.000 1.226 109 N CA 0.769 53.818 53.050 -0.001 0.000 0.906 109 N CB 0.078 38.605 38.487 0.067 0.000 1.060 109 N HN 0.702 nan 8.380 nan 0.000 0.468 110 I N -0.971 119.664 120.570 0.108 0.000 3.817 110 I HA 0.353 4.523 4.170 0.000 0.000 0.325 110 I C 0.048 176.341 176.117 0.294 0.000 1.550 110 I CA -0.412 61.022 61.300 0.223 0.000 1.100 110 I CB 0.450 38.602 38.000 0.253 0.000 1.216 110 I HN 0.297 nan 8.210 nan 0.000 0.481 111 D N 3.014 123.602 120.400 0.313 0.000 2.271 111 D HA -0.205 4.435 4.640 0.000 0.000 0.207 111 D C 1.552 178.058 176.300 0.343 0.000 0.983 111 D CA 1.753 56.010 54.000 0.428 0.000 0.878 111 D CB -0.018 40.975 40.800 0.322 0.000 0.920 111 D HN 0.673 nan 8.370 nan 0.000 0.479 112 D N 0.250 120.777 120.400 0.213 0.000 2.378 112 D HA -0.126 4.514 4.640 0.000 0.000 0.227 112 D C 2.043 178.369 176.300 0.042 0.000 1.012 112 D CA 0.035 54.122 54.000 0.146 0.000 0.905 112 D CB -0.417 40.463 40.800 0.134 0.000 0.895 112 D HN 0.290 nan 8.370 nan 0.000 0.532 113 L N -0.664 120.521 121.223 -0.063 0.000 2.275 113 L HA -0.027 4.313 4.340 0.000 0.000 0.215 113 L C 1.674 178.340 176.870 -0.340 0.000 1.119 113 L CA 0.504 55.163 54.840 -0.302 0.000 0.790 113 L CB -0.407 41.388 42.059 -0.440 0.000 0.919 113 L HN -0.082 nan 8.230 nan 0.000 0.443 114 F N 0.090 119.988 119.950 -0.087 0.000 2.771 114 F HA -0.107 4.420 4.527 0.000 0.000 0.299 114 F C 2.058 177.826 175.800 -0.054 0.000 1.177 114 F CA 0.619 58.564 58.000 -0.092 0.000 1.450 114 F CB -0.209 38.740 39.000 -0.085 0.000 1.114 114 F HN 0.126 nan 8.300 nan 0.000 0.587 115 E N -0.359 119.880 120.200 0.065 0.000 2.478 115 E HA 0.014 4.364 4.350 0.000 0.000 0.194 115 E C 0.840 177.448 176.600 0.015 0.000 1.045 115 E CA 0.018 56.447 56.400 0.049 0.000 0.868 115 E CB 0.328 30.052 29.700 0.039 0.000 0.885 115 E HN 0.228 nan 8.360 nan 0.000 0.505 116 R N 1.083 121.567 120.500 -0.027 0.000 2.553 116 R HA 0.359 4.699 4.340 0.000 0.000 0.263 116 R C 0.148 176.450 176.300 0.002 0.000 1.066 116 R CA -0.116 55.969 56.100 -0.024 0.000 1.135 116 R CB 0.636 30.894 30.300 -0.069 0.000 1.148 116 R HN 0.049 nan 8.270 nan 0.000 0.558 117 E N 0.385 120.601 120.200 0.027 0.000 2.299 117 E HA 0.157 4.507 4.350 0.000 0.000 0.260 117 E C -0.957 175.690 176.600 0.077 0.000 0.944 117 E CA -1.124 55.310 56.400 0.057 0.000 0.815 117 E CB 0.864 30.607 29.700 0.071 0.000 1.252 117 E HN 0.300 nan 8.360 nan 0.000 0.418 118 E N 1.725 121.999 120.200 0.124 0.000 3.601 118 E HA -0.190 4.160 4.350 0.000 0.000 0.255 118 E C -0.591 176.076 176.600 0.112 0.000 0.855 118 E CA 0.322 56.834 56.400 0.185 0.000 0.956 118 E CB -0.231 29.650 29.700 0.302 0.000 0.892 118 E HN 0.470 nan 8.360 nan 0.000 0.575 119 L N 3.278 124.463 121.223 -0.063 0.000 3.423 119 L HA -0.236 4.104 4.340 0.000 0.000 0.671 119 L C -1.077 175.685 176.870 -0.179 0.000 1.083 119 L CA 1.128 55.757 54.840 -0.351 0.000 1.201 119 L CB -1.713 39.891 42.059 -0.758 0.000 1.578 119 L HN 0.540 nan 8.230 nan 0.000 0.839 120 S N 1.535 117.144 115.700 -0.151 0.000 2.605 120 S HA 0.933 5.403 4.470 0.000 0.000 0.308 120 S C 0.183 174.697 174.600 -0.143 0.000 1.113 120 S CA 0.100 58.281 58.200 -0.031 0.000 1.049 120 S CB 2.042 65.233 63.200 -0.015 0.000 1.001 120 S HN 0.945 nan 8.310 nan 0.000 0.480 121 A N 2.045 124.780 122.820 -0.142 0.000 2.588 121 A HA 0.960 5.280 4.320 0.000 0.000 0.290 121 A C -0.934 176.646 177.584 -0.006 0.000 1.136 121 A CA -0.652 51.275 52.037 -0.183 0.000 0.681 121 A CB 0.620 19.351 19.000 -0.448 0.000 1.282 121 A HN 0.985 nan 8.150 nan 0.000 0.421 122 A N 0.545 123.396 122.820 0.051 0.000 2.269 122 A HA 0.892 5.212 4.320 0.000 0.000 0.319 122 A C -2.595 175.087 177.584 0.163 0.000 1.110 122 A CA -1.810 50.356 52.037 0.214 0.000 0.847 122 A CB 0.261 19.426 19.000 0.275 0.000 1.161 122 A HN 0.584 nan 8.150 nan 0.000 0.497 123 P HA 0.197 nan 4.420 nan 0.000 0.276 123 P C -1.147 176.303 177.300 0.249 0.000 1.244 123 P CA -0.081 63.190 63.100 0.284 0.000 0.801 123 P CB 0.756 32.679 31.700 0.372 0.000 1.006 124 D N 1.504 122.014 120.400 0.184 0.000 2.225 124 D HA 0.235 4.875 4.640 0.000 0.000 0.248 124 D C -1.614 174.785 176.300 0.165 0.000 1.096 124 D CA -2.449 51.668 54.000 0.195 0.000 0.863 124 D CB 0.708 41.598 40.800 0.150 0.000 1.156 124 D HN 0.066 nan 8.370 nan 0.000 0.450 125 P HA -0.021 nan 4.420 nan 0.000 0.221 125 P C 1.037 178.388 177.300 0.084 0.000 1.145 125 P CA 0.808 63.959 63.100 0.084 0.000 0.795 125 P CB 0.298 32.086 31.700 0.146 0.000 0.775 126 G N -1.611 107.267 108.800 0.131 0.000 2.616 126 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 126 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 126 G C -0.195 174.839 174.900 0.223 0.000 1.284 126 G CA 0.061 45.257 45.100 0.160 0.000 0.823 126 G HN 0.257 nan 8.290 nan 0.000 0.569 127 W N 3.283 124.611 121.300 0.047 0.000 2.374 127 W HA 0.382 5.042 4.660 0.000 0.000 0.302 127 W C -1.888 174.678 176.519 0.078 0.000 0.942 127 W CA -2.297 55.076 57.345 0.047 0.000 1.666 127 W CB 1.266 30.748 29.460 0.036 0.000 1.593 127 W HN 0.187 nan 8.180 nan 0.000 0.412 128 P HA -0.206 nan 4.420 nan 0.000 0.228 128 P C 0.454 177.911 177.300 0.262 0.000 1.143 128 P CA 1.368 64.545 63.100 0.129 0.000 0.771 128 P CB 0.291 32.001 31.700 0.017 0.000 0.764 129 D N -1.359 119.215 120.400 0.289 0.000 2.368 129 D HA 0.105 4.745 4.640 0.000 0.000 0.218 129 D C 0.047 176.708 176.300 0.600 0.000 1.112 129 D CA 0.035 54.295 54.000 0.434 0.000 0.834 129 D CB -0.060 40.914 40.800 0.290 0.000 0.953 129 D HN 0.139 nan 8.370 nan 0.000 0.505 130 C N 0.670 120.260 119.300 0.484 0.000 2.561 130 C HA 0.592 5.052 4.460 0.000 0.000 0.319 130 C C -0.298 174.620 174.990 -0.120 0.000 1.198 130 C CA -1.140 57.990 59.018 0.187 0.000 1.665 130 C CB 0.479 28.309 27.740 0.149 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.131 120.783 119.950 -0.497 0.000 2.397 131 F HA 0.454 4.981 4.527 0.000 0.000 0.331 131 F C 0.163 175.771 175.800 -0.320 0.000 1.090 131 F CA -0.980 56.520 58.000 -0.833 0.000 1.065 131 F CB 0.423 38.492 39.000 -1.552 0.000 1.184 131 F HN 0.574 nan 8.300 nan 0.000 0.499 132 N N 1.770 120.483 118.700 0.022 0.000 2.411 132 N HA -0.002 4.738 4.740 0.000 0.000 0.259 132 N C 0.517 176.139 175.510 0.188 0.000 1.103 132 N CA 0.137 53.244 53.050 0.094 0.000 0.954 132 N CB 0.973 39.565 38.487 0.175 0.000 1.085 132 N HN 0.886 nan 8.380 nan 0.000 0.485 133 S N 2.152 117.951 115.700 0.165 0.000 2.881 133 S HA 0.013 4.483 4.470 0.000 0.000 0.228 133 S C 1.503 176.280 174.600 0.295 0.000 0.965 133 S CA 0.045 58.428 58.200 0.304 0.000 0.998 133 S CB -0.172 63.126 63.200 0.164 0.000 0.795 133 S HN 0.635 nan 8.310 nan 0.000 0.518 134 G N 0.417 109.288 108.800 0.119 0.000 2.430 134 G HA2 0.255 4.215 3.960 0.000 0.000 0.216 134 G HA3 0.255 4.215 3.960 0.000 0.000 0.216 134 G C 0.167 174.976 174.900 -0.152 0.000 1.146 134 G CA 0.415 45.417 45.100 -0.163 0.000 0.793 134 G HN 0.534 nan 8.290 nan 0.000 0.537 135 V N 0.868 120.743 119.914 -0.064 0.000 2.610 135 V HA 0.568 4.688 4.120 0.000 0.000 0.298 135 V C -1.314 174.755 176.094 -0.042 0.000 1.067 135 V CA -0.858 61.365 62.300 -0.128 0.000 0.894 135 V CB 1.311 33.066 31.823 -0.113 0.000 1.015 135 V HN 0.351 nan 8.190 nan 0.000 0.432 136 F N 3.424 123.291 119.950 -0.138 0.000 2.645 136 F HA 0.934 5.461 4.527 0.000 0.000 0.310 136 F C -1.126 174.529 175.800 -0.243 0.000 1.102 136 F CA -1.410 56.444 58.000 -0.244 0.000 0.952 136 F CB 1.624 40.422 39.000 -0.336 0.000 1.326 136 F HN 0.125 nan 8.300 nan 0.000 0.456 137 V N 3.286 123.210 119.914 0.017 0.000 2.398 137 V HA 0.581 4.701 4.120 0.000 0.000 0.286 137 V C -0.732 175.465 176.094 0.172 0.000 1.026 137 V CA -0.715 61.569 62.300 -0.027 0.000 0.868 137 V CB 0.736 32.459 31.823 -0.166 0.000 0.982 137 V HN 0.945 nan 8.190 nan 0.000 0.443 138 Y N 2.268 122.498 120.300 -0.116 0.000 2.677 138 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 138 Y C -0.779 175.093 175.900 -0.047 0.000 1.154 138 Y CA -1.518 56.534 58.100 -0.081 0.000 1.070 138 Y CB 2.002 40.294 38.460 -0.280 0.000 1.294 138 Y HN 0.387 nan 8.280 nan 0.000 0.475 139 Q N 3.455 123.217 119.800 -0.065 0.000 2.368 139 Q HA 0.411 4.751 4.340 0.000 0.000 0.263 139 Q C -2.713 173.240 176.000 -0.078 0.000 1.009 139 Q CA -2.499 53.236 55.803 -0.113 0.000 0.818 139 Q CB 1.919 30.709 28.738 0.088 0.000 1.239 139 Q HN 0.357 nan 8.270 nan 0.000 0.464 140 P HA -0.053 nan 4.420 nan 0.000 0.265 140 P C -0.766 176.656 177.300 0.203 0.000 1.193 140 P CA 0.187 63.276 63.100 -0.018 0.000 0.765 140 P CB 1.003 32.663 31.700 -0.067 0.000 0.823 141 S N 2.207 118.131 115.700 0.374 0.000 2.605 141 S HA 0.091 4.561 4.470 0.000 0.000 0.279 141 S C 0.467 175.226 174.600 0.264 0.000 1.166 141 S CA -0.701 57.660 58.200 0.269 0.000 0.975 141 S CB 1.062 64.416 63.200 0.256 0.000 1.111 141 S HN 0.174 nan 8.310 nan 0.000 0.465 142 V N 4.941 124.968 119.914 0.188 0.000 2.469 142 V HA -0.101 4.019 4.120 0.000 0.000 0.251 142 V C 1.784 177.992 176.094 0.190 0.000 1.064 142 V CA 2.793 65.211 62.300 0.196 0.000 1.066 142 V CB -0.501 31.402 31.823 0.134 0.000 0.667 142 V HN 0.932 nan 8.190 nan 0.000 0.461 143 E N -0.303 119.974 120.200 0.129 0.000 2.016 143 E HA -0.149 4.201 4.350 0.000 0.000 0.190 143 E C 2.234 178.851 176.600 0.029 0.000 0.985 143 E CA 1.816 58.262 56.400 0.076 0.000 0.802 143 E CB -0.569 29.169 29.700 0.063 0.000 0.762 143 E HN 0.561 nan 8.360 nan 0.000 0.448 144 T N 0.600 115.170 114.554 0.026 0.000 2.721 144 T HA -0.251 4.099 4.350 0.000 0.000 0.268 144 T C 1.523 176.029 174.700 -0.325 0.000 1.038 144 T CA 1.579 63.584 62.100 -0.158 0.000 1.145 144 T CB -0.445 68.347 68.868 -0.128 0.000 0.858 144 T HN 0.241 nan 8.240 nan 0.000 0.459 145 Y N 2.730 122.904 120.300 -0.210 0.000 2.114 145 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 145 Y C 2.273 178.067 175.900 -0.177 0.000 1.143 145 Y CA 1.239 59.227 58.100 -0.187 0.000 1.135 145 Y CB -0.613 37.849 38.460 0.002 0.000 0.980 145 Y HN 0.134 nan 8.280 nan 0.000 0.499 146 N N 0.167 118.762 118.700 -0.175 0.000 2.223 146 N HA -0.176 4.564 4.740 0.000 0.000 0.185 146 N C 1.710 177.109 175.510 -0.184 0.000 1.016 146 N CA 1.316 54.238 53.050 -0.213 0.000 0.863 146 N CB -0.253 38.216 38.487 -0.030 0.000 0.983 146 N HN 0.542 nan 8.380 nan 0.000 0.429 147 Q N 1.041 120.747 119.800 -0.157 0.000 2.002 147 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 147 Q C 2.474 178.427 176.000 -0.079 0.000 0.988 147 Q CA 0.963 56.728 55.803 -0.063 0.000 0.843 147 Q CB -0.662 28.088 28.738 0.021 0.000 0.908 147 Q HN 0.415 nan 8.270 nan 0.000 0.420 148 L N 0.143 121.122 121.223 -0.407 0.000 2.012 148 L HA -0.232 4.108 4.340 0.000 0.000 0.210 148 L C 2.478 179.182 176.870 -0.276 0.000 1.073 148 L CA 0.606 55.169 54.840 -0.461 0.000 0.748 148 L CB -0.632 40.977 42.059 -0.749 0.000 0.891 148 L HN 0.181 nan 8.230 nan 0.000 0.431 149 L N -0.417 120.571 121.223 -0.392 0.000 2.021 149 L HA -0.316 4.024 4.340 0.000 0.000 0.215 149 L C 2.737 179.520 176.870 -0.144 0.000 1.074 149 L CA 1.964 56.605 54.840 -0.332 0.000 0.760 149 L CB -1.115 40.658 42.059 -0.476 0.000 0.889 149 L HN 0.358 nan 8.230 nan 0.000 0.433 150 H N -0.785 118.180 119.070 -0.174 0.000 2.290 150 H HA -0.126 4.430 4.556 0.000 0.000 0.298 150 H C 2.206 177.487 175.328 -0.079 0.000 1.087 150 H CA 2.311 58.296 56.048 -0.104 0.000 1.291 150 H CB -0.147 29.569 29.762 -0.078 0.000 1.369 150 H HN 0.175 nan 8.280 nan 0.000 0.492 151 V N 1.707 121.746 119.914 0.208 0.000 2.282 151 V HA -0.330 3.790 4.120 0.000 0.000 0.249 151 V C 3.142 179.249 176.094 0.023 0.000 1.057 151 V CA 1.919 64.303 62.300 0.141 0.000 1.032 151 V CB -1.458 30.452 31.823 0.145 0.000 0.645 151 V HN 0.615 nan 8.190 nan 0.000 0.447 152 A N -0.450 122.348 122.820 -0.036 0.000 1.865 152 A HA -0.294 4.026 4.320 0.000 0.000 0.217 152 A C 2.582 180.118 177.584 -0.081 0.000 1.191 152 A CA 2.588 54.582 52.037 -0.071 0.000 0.623 152 A CB -1.036 17.901 19.000 -0.105 0.000 0.826 152 A HN 0.506 nan 8.150 nan 0.000 0.444 153 S N -0.982 114.648 115.700 -0.116 0.000 2.370 153 S HA -0.220 4.250 4.470 0.000 0.000 0.226 153 S C 2.023 176.540 174.600 -0.139 0.000 1.033 153 S CA 1.968 60.081 58.200 -0.144 0.000 1.011 153 S CB -0.293 62.784 63.200 -0.205 0.000 0.852 153 S HN 0.616 nan 8.310 nan 0.000 0.457 154 E N 0.495 120.607 120.200 -0.146 0.000 2.046 154 E HA -0.068 4.282 4.350 0.000 0.000 0.190 154 E C 2.047 178.622 176.600 -0.043 0.000 0.982 154 E CA 1.490 57.832 56.400 -0.097 0.000 0.800 154 E CB 0.042 29.719 29.700 -0.038 0.000 0.756 154 E HN 0.815 nan 8.360 nan 0.000 0.449 155 Q N -1.534 118.253 119.800 -0.021 0.000 2.164 155 Q HA 0.327 4.667 4.340 0.000 0.000 0.226 155 Q C 0.867 176.860 176.000 -0.011 0.000 0.813 155 Q CA 0.051 55.849 55.803 -0.009 0.000 0.978 155 Q CB 1.284 30.028 28.738 0.009 0.000 1.149 155 Q HN 0.186 nan 8.270 nan 0.000 0.489 156 G N 2.185 110.968 108.800 -0.029 0.000 2.633 156 G HA2 -0.319 3.642 3.960 0.000 0.000 0.263 156 G HA3 -0.319 3.642 3.960 0.000 0.000 0.263 156 G C -0.496 174.378 174.900 -0.044 0.000 1.310 156 G CA 0.025 45.100 45.100 -0.041 0.000 0.914 156 G HN 0.345 nan 8.290 nan 0.000 0.569 157 S N -0.528 115.128 115.700 -0.074 0.000 2.462 157 S HA 0.576 5.046 4.470 0.000 0.000 0.294 157 S C 1.142 175.682 174.600 -0.099 0.000 1.144 157 S CA 0.410 58.522 58.200 -0.147 0.000 1.088 157 S CB 0.528 63.607 63.200 -0.201 0.000 1.009 157 S HN 1.584 nan 8.310 nan 0.000 0.484 158 F N 3.370 123.277 119.950 -0.073 0.000 2.771 158 F HA 0.258 4.785 4.527 0.000 0.000 0.299 158 F C 0.916 176.663 175.800 -0.088 0.000 1.177 158 F CA 0.385 58.333 58.000 -0.086 0.000 1.450 158 F CB -0.186 38.747 39.000 -0.111 0.000 1.114 158 F HN 0.566 nan 8.300 nan 0.000 0.587 159 D N -1.474 118.790 120.400 -0.226 0.000 2.594 159 D HA 0.178 4.819 4.640 0.000 0.000 0.256 159 D C 1.621 177.846 176.300 -0.125 0.000 1.393 159 D CA 0.187 54.115 54.000 -0.121 0.000 0.797 159 D CB -0.200 40.479 40.800 -0.202 0.000 1.110 159 D HN 0.324 nan 8.370 nan 0.000 0.495 160 G N -0.251 108.477 108.800 -0.119 0.000 2.196 160 G HA2 -0.196 3.764 3.960 0.000 0.000 0.268 160 G HA3 -0.196 3.764 3.960 0.000 0.000 0.268 160 G C 0.656 175.499 174.900 -0.095 0.000 0.975 160 G CA 0.510 45.559 45.100 -0.085 0.000 0.648 160 G HN 0.884 nan 8.290 nan 0.000 0.538 161 G N -0.770 107.944 108.800 -0.143 0.000 3.016 161 G HA2 0.577 4.537 3.960 0.000 0.000 0.270 161 G HA3 0.577 4.537 3.960 0.000 0.000 0.270 161 G C 0.667 175.478 174.900 -0.148 0.000 1.352 161 G CA 0.651 45.681 45.100 -0.117 0.000 1.060 161 G HN 0.312 nan 8.290 nan 0.000 0.538 162 D N -1.265 119.075 120.400 -0.100 0.000 2.234 162 D HA -0.168 4.472 4.640 0.000 0.000 0.205 162 D C 1.755 177.963 176.300 -0.153 0.000 0.962 162 D CA 0.741 54.682 54.000 -0.099 0.000 0.855 162 D CB -0.033 40.743 40.800 -0.040 0.000 0.951 162 D HN 0.514 nan 8.370 nan 0.000 0.500 163 Q N 0.915 120.610 119.800 -0.175 0.000 2.170 163 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 163 Q C 2.185 177.911 176.000 -0.457 0.000 0.976 163 Q CA 1.662 57.308 55.803 -0.261 0.000 0.858 163 Q CB -0.247 28.375 28.738 -0.195 0.000 0.907 163 Q HN 0.397 nan 8.270 nan 0.000 0.433 164 G N 0.904 109.338 108.800 -0.610 0.000 2.394 164 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 164 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 164 G C 1.284 175.819 174.900 -0.609 0.000 1.165 164 G CA 0.659 45.054 45.100 -1.174 0.000 0.784 164 G HN 0.354 nan 8.290 nan 0.000 0.535 165 L N 0.686 121.709 121.223 -0.333 0.000 1.988 165 L HA 0.154 4.494 4.340 0.000 0.000 0.207 165 L C 2.675 179.521 176.870 -0.040 0.000 1.071 165 L CA 1.386 56.140 54.840 -0.143 0.000 0.744 165 L CB -0.658 41.329 42.059 -0.121 0.000 0.893 165 L HN 0.170 nan 8.230 nan 0.000 0.433 166 L N 0.020 121.213 121.223 -0.051 0.000 2.263 166 L HA -0.229 4.111 4.340 0.000 0.000 0.216 166 L C 2.092 179.116 176.870 0.257 0.000 1.111 166 L CA 1.002 55.925 54.840 0.138 0.000 0.773 166 L CB -0.711 41.377 42.059 0.049 0.000 0.906 166 L HN 0.475 nan 8.230 nan 0.000 0.439 167 N N -1.138 117.511 118.700 -0.085 0.000 2.409 167 N HA -0.048 4.692 4.740 0.000 0.000 0.174 167 N C 1.705 177.327 175.510 0.186 0.000 1.037 167 N CA 1.053 54.044 53.050 -0.098 0.000 0.898 167 N CB 0.336 38.656 38.487 -0.279 0.000 1.010 167 N HN 0.217 nan 8.380 nan 0.000 0.445 168 T N 0.415 115.075 114.554 0.176 0.000 2.904 168 T HA -0.023 4.327 4.350 0.000 0.000 0.267 168 T C 1.485 176.257 174.700 0.120 0.000 1.059 168 T CA 0.504 62.705 62.100 0.169 0.000 1.137 168 T CB -0.073 68.883 68.868 0.147 0.000 0.879 168 T HN 0.139 nan 8.240 nan 0.000 0.467 169 F N 1.453 121.405 119.950 0.003 0.000 2.049 169 F HA 0.208 4.735 4.527 0.000 0.000 0.288 169 F C 0.336 176.050 175.800 -0.142 0.000 1.141 169 F CA 0.480 58.385 58.000 -0.157 0.000 1.165 169 F CB -0.276 38.532 39.000 -0.320 0.000 1.012 169 F HN 0.011 nan 8.300 nan 0.000 0.475 170 F N 2.772 123.019 119.950 0.494 0.000 2.662 170 F HA 0.105 4.632 4.527 0.000 0.000 0.365 170 F C 1.165 177.186 175.800 0.369 0.000 1.222 170 F CA -0.106 58.135 58.000 0.401 0.000 1.315 170 F CB -1.318 37.934 39.000 0.420 0.000 1.711 170 F HN 0.225 nan 8.300 nan 0.000 0.651 171 N N -1.588 117.288 118.700 0.293 0.000 2.362 171 N HA -0.023 4.717 4.740 0.000 0.000 0.211 171 N C 0.506 176.172 175.510 0.261 0.000 1.170 171 N CA 0.064 53.276 53.050 0.270 0.000 0.828 171 N CB 0.114 38.677 38.487 0.126 0.000 1.034 171 N HN 0.208 nan 8.380 nan 0.000 0.475 172 S N -0.753 115.132 115.700 0.309 0.000 2.540 172 S HA 0.010 4.480 4.470 0.000 0.000 0.222 172 S C 0.888 175.663 174.600 0.292 0.000 1.008 172 S CA -0.810 57.529 58.200 0.233 0.000 0.939 172 S CB -0.269 63.030 63.200 0.164 0.000 0.865 172 S HN 0.561 nan 8.310 nan 0.000 0.499 173 W N 3.452 124.909 121.300 0.261 0.000 2.318 173 W HA -0.233 4.427 4.660 0.000 0.000 0.313 173 W C 2.251 178.977 176.519 0.344 0.000 1.221 173 W CA 1.830 59.338 57.345 0.273 0.000 1.266 173 W CB -0.461 29.188 29.460 0.314 0.000 1.150 173 W HN 0.279 nan 8.180 nan 0.000 0.496 174 A N -0.740 122.265 122.820 0.308 0.000 1.969 174 A HA -0.149 4.171 4.320 0.000 0.000 0.218 174 A C 1.832 179.394 177.584 -0.036 0.000 1.169 174 A CA 2.369 54.444 52.037 0.065 0.000 0.635 174 A CB -1.279 17.922 19.000 0.334 0.000 0.810 174 A HN 0.409 nan 8.150 nan 0.000 0.445 175 T N -4.647 109.909 114.554 0.004 0.000 3.132 175 T HA 0.377 4.727 4.350 0.000 0.000 0.274 175 T C 0.098 174.758 174.700 -0.067 0.000 1.011 175 T CA 0.312 62.389 62.100 -0.039 0.000 0.899 175 T CB 0.176 69.050 68.868 0.010 0.000 1.089 175 T HN 0.090 nan 8.240 nan 0.000 0.543 176 T N 2.455 116.960 114.554 -0.082 0.000 2.952 176 T HA 0.466 4.816 4.350 0.000 0.000 0.305 176 T C -1.525 173.121 174.700 -0.090 0.000 1.064 176 T CA -0.445 61.617 62.100 -0.064 0.000 1.008 176 T CB 1.654 70.527 68.868 0.008 0.000 1.078 176 T HN 0.228 nan 8.240 nan 0.000 0.459 177 D N 1.755 122.102 120.400 -0.089 0.000 3.908 177 D HA -0.141 4.499 4.640 0.000 0.000 0.237 177 D C 0.599 176.818 176.300 -0.135 0.000 1.091 177 D CA 0.043 53.999 54.000 -0.073 0.000 1.147 177 D CB -0.349 40.449 40.800 -0.003 0.000 0.857 177 D HN 0.561 nan 8.370 nan 0.000 0.410 178 I N 3.389 123.837 120.570 -0.203 0.000 2.700 178 I HA -0.154 4.016 4.170 0.000 0.000 0.261 178 I C 2.345 178.405 176.117 -0.096 0.000 1.219 178 I CA 1.290 62.416 61.300 -0.291 0.000 1.463 178 I CB -0.045 37.809 38.000 -0.244 0.000 1.092 178 I HN 0.324 nan 8.210 nan 0.000 0.452 179 R N -0.053 120.425 120.500 -0.037 0.000 2.280 179 R HA -0.038 4.302 4.340 0.000 0.000 0.207 179 R C 1.370 177.706 176.300 0.060 0.000 1.043 179 R CA 0.632 56.740 56.100 0.014 0.000 1.006 179 R CB -0.041 30.265 30.300 0.010 0.000 0.885 179 R HN 0.321 nan 8.270 nan 0.000 0.467 180 K N -0.362 120.096 120.400 0.097 0.000 2.410 180 K HA 0.050 4.370 4.320 0.000 0.000 0.200 180 K C -0.550 176.278 176.600 0.380 0.000 1.023 180 K CA 0.022 56.422 56.287 0.188 0.000 1.149 180 K CB 0.454 33.072 32.500 0.197 0.000 0.859 180 K HN 0.068 nan 8.250 nan 0.000 0.514 181 H N 0.979 120.111 119.070 0.105 0.000 2.724 181 H HA 0.219 4.775 4.556 0.000 0.000 0.278 181 H C -0.413 175.038 175.328 0.205 0.000 1.159 181 H CA -0.441 55.742 56.048 0.226 0.000 1.254 181 H CB 0.093 29.858 29.762 0.006 0.000 1.412 181 H HN -0.036 nan 8.280 nan 0.000 0.488 182 L N 4.828 126.210 121.223 0.266 0.000 2.485 182 L HA 0.153 4.493 4.340 0.000 0.000 0.275 182 L C -1.818 175.216 176.870 0.274 0.000 1.207 182 L CA -1.705 53.210 54.840 0.125 0.000 0.855 182 L CB 0.362 42.419 42.059 -0.003 0.000 1.114 182 L HN 0.379 nan 8.230 nan 0.000 0.485 183 P HA -0.035 nan 4.420 nan 0.000 0.271 183 P C 0.434 177.983 177.300 0.414 0.000 1.216 183 P CA -0.018 63.308 63.100 0.375 0.000 0.776 183 P CB 0.398 32.319 31.700 0.368 0.000 0.881 184 F N 3.876 123.925 119.950 0.165 0.000 2.225 184 F HA -0.226 4.301 4.527 0.000 0.000 0.302 184 F C 1.596 177.455 175.800 0.099 0.000 1.068 184 F CA 0.967 59.046 58.000 0.132 0.000 1.327 184 F CB -0.037 39.022 39.000 0.098 0.000 1.043 184 F HN 0.282 nan 8.300 nan 0.000 0.506 185 I N -2.738 117.868 120.570 0.061 0.000 3.456 185 I HA -0.159 4.011 4.170 0.000 0.000 0.291 185 I C 0.775 176.723 176.117 -0.282 0.000 1.307 185 I CA 0.712 61.919 61.300 -0.156 0.000 1.333 185 I CB -0.969 36.948 38.000 -0.139 0.000 1.032 185 I HN 0.091 nan 8.210 nan 0.000 0.506 186 Y N 0.728 120.972 120.300 -0.093 0.000 2.458 186 Y HA 0.223 4.773 4.550 0.000 0.000 0.254 186 Y C 1.524 177.335 175.900 -0.147 0.000 1.120 186 Y CA 0.053 58.097 58.100 -0.093 0.000 1.282 186 Y CB 0.344 38.780 38.460 -0.041 0.000 1.109 186 Y HN 0.271 nan 8.280 nan 0.000 0.526 187 N N 0.589 119.239 118.700 -0.083 0.000 2.547 187 N HA 0.031 4.771 4.740 0.000 0.000 0.285 187 N C -1.122 174.153 175.510 -0.393 0.000 1.600 187 N CA -0.093 52.858 53.050 -0.165 0.000 0.872 187 N CB 0.077 38.536 38.487 -0.047 0.000 1.412 187 N HN 0.079 nan 8.380 nan 0.000 0.489 188 L N 2.624 123.503 121.223 -0.573 0.000 2.597 188 L HA 0.152 4.492 4.340 0.000 0.000 0.271 188 L C 0.446 177.018 176.870 -0.496 0.000 1.157 188 L CA 0.060 54.400 54.840 -0.834 0.000 0.928 188 L CB -0.174 41.569 42.059 -0.527 0.000 1.216 188 L HN 0.263 nan 8.230 nan 0.000 0.481 189 S N 2.779 118.263 115.700 -0.359 0.000 2.531 189 S HA 0.159 4.629 4.470 0.000 0.000 0.279 189 S C 1.073 175.588 174.600 -0.141 0.000 1.305 189 S CA -0.074 58.047 58.200 -0.132 0.000 1.058 189 S CB 0.626 63.855 63.200 0.048 0.000 0.899 189 S HN 0.885 nan 8.310 nan 0.000 0.493 190 S N 3.361 118.942 115.700 -0.198 0.000 2.954 190 S HA 0.038 4.508 4.470 0.000 0.000 0.234 190 S C 1.094 175.552 174.600 -0.238 0.000 0.978 190 S CA 0.343 58.471 58.200 -0.121 0.000 1.045 190 S CB -1.271 61.966 63.200 0.062 0.000 0.807 190 S HN 0.937 nan 8.310 nan 0.000 0.508 191 I N -3.592 116.827 120.570 -0.251 0.000 3.971 191 I HA 0.256 4.426 4.170 0.000 0.000 0.303 191 I C 1.745 177.655 176.117 -0.346 0.000 1.233 191 I CA -0.060 60.946 61.300 -0.490 0.000 1.346 191 I CB -0.351 37.424 38.000 -0.376 0.000 1.273 191 I HN 0.122 nan 8.210 nan 0.000 0.448 192 S N 2.422 118.101 115.700 -0.035 0.000 2.474 192 S HA -0.006 4.464 4.470 0.000 0.000 0.235 192 S C 1.802 176.522 174.600 0.200 0.000 0.997 192 S CA 1.512 59.809 58.200 0.162 0.000 0.949 192 S CB -0.569 62.865 63.200 0.392 0.000 0.766 192 S HN 0.660 nan 8.310 nan 0.000 0.517 193 I N -0.496 120.104 120.570 0.050 0.000 3.334 193 I HA 0.066 4.236 4.170 0.000 0.000 0.282 193 I C 1.217 177.305 176.117 -0.049 0.000 1.313 193 I CA 0.630 61.822 61.300 -0.180 0.000 1.396 193 I CB -1.095 36.562 38.000 -0.572 0.000 1.054 193 I HN 0.531 nan 8.210 nan 0.000 0.495 194 Y N -2.783 117.515 120.300 -0.004 0.000 2.491 194 Y HA 0.347 4.897 4.550 0.000 0.000 0.276 194 Y C 1.796 177.745 175.900 0.083 0.000 1.041 194 Y CA 0.279 58.392 58.100 0.020 0.000 1.191 194 Y CB -0.381 38.055 38.460 -0.041 0.000 1.365 194 Y HN 0.002 nan 8.280 nan 0.000 0.566 195 S N 0.676 116.549 115.700 0.287 0.000 2.329 195 S HA -0.117 4.354 4.470 0.000 0.000 0.215 195 S C 0.811 175.604 174.600 0.321 0.000 1.031 195 S CA 0.922 59.276 58.200 0.257 0.000 0.985 195 S CB -0.605 62.636 63.200 0.068 0.000 0.917 195 S HN 0.610 nan 8.310 nan 0.000 0.441 196 Y N 2.342 122.740 120.300 0.162 0.000 2.883 196 Y HA 0.259 4.810 4.550 0.000 0.000 0.385 196 Y C 1.096 177.125 175.900 0.215 0.000 1.067 196 Y CA -0.856 57.340 58.100 0.159 0.000 1.682 196 Y CB -0.027 38.514 38.460 0.135 0.000 1.606 196 Y HN 0.218 nan 8.280 nan 0.000 0.508 197 L N 2.851 124.296 121.223 0.371 0.000 2.082 197 L HA -0.230 4.110 4.340 0.000 0.000 0.223 197 L C -1.021 175.980 176.870 0.218 0.000 1.086 197 L CA 2.316 57.337 54.840 0.301 0.000 0.793 197 L CB -1.560 40.647 42.059 0.245 0.000 0.896 197 L HN 0.341 nan 8.230 nan 0.000 0.441 198 P HA -0.168 nan 4.420 nan 0.000 0.214 198 P C 1.645 178.852 177.300 -0.155 0.000 1.163 198 P CA 2.177 65.291 63.100 0.024 0.000 0.883 198 P CB -0.217 31.546 31.700 0.105 0.000 0.788 199 A N -1.052 121.505 122.820 -0.437 0.000 1.917 199 A HA -0.246 4.074 4.320 0.000 0.000 0.219 199 A C 2.160 179.737 177.584 -0.013 0.000 1.182 199 A CA 1.771 53.571 52.037 -0.397 0.000 0.633 199 A CB -1.904 16.555 19.000 -0.900 0.000 0.819 199 A HN 0.172 nan 8.150 nan 0.000 0.448 200 F N 0.918 120.866 119.950 -0.004 0.000 2.075 200 F HA -0.143 4.385 4.527 0.000 0.000 0.297 200 F C 2.087 177.898 175.800 0.018 0.000 1.113 200 F CA 2.162 60.222 58.000 0.101 0.000 1.218 200 F CB -0.307 38.781 39.000 0.147 0.000 0.984 200 F HN 0.139 nan 8.300 nan 0.000 0.472 201 K N 0.160 120.474 120.400 -0.144 0.000 2.281 201 K HA -0.146 4.174 4.320 0.000 0.000 0.203 201 K C 2.123 178.486 176.600 -0.395 0.000 1.046 201 K CA 0.991 57.129 56.287 -0.250 0.000 0.938 201 K CB -0.440 32.025 32.500 -0.057 0.000 0.737 201 K HN 0.417 nan 8.250 nan 0.000 0.458 202 A N 0.426 122.941 122.820 -0.508 0.000 1.887 202 A HA 0.026 4.346 4.320 0.000 0.000 0.212 202 A C 1.432 178.440 177.584 -0.959 0.000 1.198 202 A CA 0.796 52.317 52.037 -0.859 0.000 0.628 202 A CB -0.093 18.103 19.000 -1.341 0.000 0.847 202 A HN 0.255 nan 8.150 nan 0.000 0.449 203 F N -1.197 118.632 119.950 -0.200 0.000 2.767 203 F HA 0.302 4.829 4.527 0.000 0.000 0.323 203 F C 2.160 177.839 175.800 -0.202 0.000 1.091 203 F CA -0.159 57.752 58.000 -0.148 0.000 1.192 203 F CB -0.412 38.557 39.000 -0.051 0.000 1.056 203 F HN 0.189 nan 8.300 nan 0.000 0.571 204 G N 0.802 109.406 108.800 -0.327 0.000 2.479 204 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 204 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 204 G C 1.834 176.594 174.900 -0.233 0.000 1.115 204 G CA 1.009 45.815 45.100 -0.490 0.000 0.757 204 G HN 0.418 nan 8.290 nan 0.000 0.560 205 A N 1.541 124.191 122.820 -0.283 0.000 1.908 205 A HA -0.106 4.214 4.320 0.000 0.000 0.218 205 A C 2.009 179.592 177.584 -0.001 0.000 1.181 205 A CA 1.786 53.759 52.037 -0.107 0.000 0.627 205 A CB -0.414 18.511 19.000 -0.125 0.000 0.818 205 A HN 0.452 nan 8.150 nan 0.000 0.445 206 N N 0.517 119.218 118.700 0.003 0.000 2.449 206 N HA 0.350 5.090 4.740 0.000 0.000 0.191 206 N C 0.359 175.854 175.510 -0.025 0.000 1.161 206 N CA 0.540 53.590 53.050 0.001 0.000 0.863 206 N CB -0.204 38.290 38.487 0.012 0.000 0.980 206 N HN 0.474 nan 8.380 nan 0.000 0.458 207 A N 0.967 123.803 122.820 0.026 0.000 2.573 207 A HA -0.066 4.254 4.320 0.000 0.000 0.250 207 A C 1.051 178.561 177.584 -0.124 0.000 1.049 207 A CA 0.406 52.426 52.037 -0.028 0.000 0.767 207 A CB 0.215 19.266 19.000 0.086 0.000 0.965 207 A HN 0.312 nan 8.150 nan 0.000 0.514 208 K N 1.562 121.815 120.400 -0.244 0.000 2.244 208 K HA 0.237 4.557 4.320 0.000 0.000 0.200 208 K C -0.321 176.129 176.600 -0.251 0.000 1.052 208 K CA 0.602 56.720 56.287 -0.282 0.000 0.980 208 K CB 0.485 32.712 32.500 -0.455 0.000 0.838 208 K HN 0.501 nan 8.250 nan 0.000 0.481 209 V N 1.809 121.570 119.914 -0.255 0.000 2.709 209 V HA 0.285 4.405 4.120 0.000 0.000 0.308 209 V C -0.701 175.198 176.094 -0.325 0.000 1.062 209 V CA -0.929 61.237 62.300 -0.223 0.000 0.901 209 V CB 2.228 33.972 31.823 -0.131 0.000 1.003 209 V HN -0.190 nan 8.190 nan 0.000 0.425 210 V N 3.350 123.036 119.914 -0.379 0.000 2.547 210 V HA 0.445 4.565 4.120 0.000 0.000 0.299 210 V C -0.330 175.507 176.094 -0.428 0.000 1.040 210 V CA -0.580 61.351 62.300 -0.615 0.000 0.913 210 V CB 1.693 32.908 31.823 -1.013 0.000 0.992 210 V HN 0.941 nan 8.190 nan 0.000 0.449 211 H N 4.331 123.068 119.070 -0.555 0.000 2.736 211 H HA 0.385 4.941 4.556 0.000 0.000 0.271 211 H C -0.919 174.205 175.328 -0.340 0.000 1.184 211 H CA -0.829 55.027 56.048 -0.320 0.000 1.378 211 H CB 0.401 30.051 29.762 -0.188 0.000 1.428 211 H HN 0.592 nan 8.280 nan 0.000 0.500 212 F N 6.730 126.643 119.950 -0.061 0.000 2.670 212 F HA 0.020 4.547 4.527 0.000 0.000 0.345 212 F C 0.670 176.308 175.800 -0.270 0.000 1.303 212 F CA -0.196 57.693 58.000 -0.186 0.000 1.172 212 F CB -0.368 38.444 39.000 -0.312 0.000 1.602 212 F HN 0.345 nan 8.300 nan 0.000 0.679 213 L N 0.093 121.143 121.223 -0.288 0.000 2.400 213 L HA 1.070 5.410 4.340 0.000 0.000 0.264 213 L C 0.469 177.251 176.870 -0.146 0.000 1.061 213 L CA -0.675 53.983 54.840 -0.304 0.000 0.799 213 L CB 1.321 43.063 42.059 -0.528 0.000 1.240 213 L HN 0.531 nan 8.230 nan 0.000 0.461 214 G N 0.223 108.964 108.800 -0.097 0.000 2.612 214 G HA2 -0.133 3.828 3.960 0.000 0.000 0.686 214 G HA3 -0.133 3.828 3.960 0.000 0.000 0.686 214 G C 0.135 175.015 174.900 -0.034 0.000 1.274 214 G CA 0.060 45.127 45.100 -0.056 0.000 0.849 214 G HN 1.254 nan 8.290 nan 0.000 0.595 215 Q N -0.630 119.162 119.800 -0.012 0.000 2.001 215 Q HA -0.231 4.109 4.340 0.000 0.000 0.222 215 Q C 1.169 177.154 176.000 -0.026 0.000 1.063 215 Q CA 2.796 58.596 55.803 -0.005 0.000 0.911 215 Q CB -1.977 26.764 28.738 0.006 0.000 1.041 215 Q HN 1.577 nan 8.270 nan 0.000 0.433 216 T N 2.551 117.107 114.554 0.003 0.000 2.728 216 T HA 0.447 4.797 4.350 0.000 0.000 0.296 216 T C 0.026 174.660 174.700 -0.110 0.000 0.940 216 T CA -0.983 61.117 62.100 0.001 0.000 1.013 216 T CB 1.437 70.370 68.868 0.108 0.000 0.912 216 T HN 0.108 nan 8.240 nan 0.000 0.484 217 K N 3.655 123.765 120.400 -0.483 0.000 2.202 217 K HA 0.217 4.537 4.320 0.000 0.000 0.264 217 K C -1.788 174.105 176.600 -1.179 0.000 1.010 217 K CA -2.604 53.029 56.287 -1.090 0.000 0.940 217 K CB 0.598 31.851 32.500 -2.079 0.000 0.983 217 K HN 0.168 nan 8.250 nan 0.000 0.475 218 P HA -0.182 nan 4.420 nan 0.000 0.216 218 P C 0.763 177.358 177.300 -1.174 0.000 1.154 218 P CA 1.623 63.703 63.100 -1.701 0.000 0.865 218 P CB -0.116 29.886 31.700 -2.829 0.000 0.789 219 W N -1.639 119.028 121.300 -1.055 0.000 2.848 219 W HA 0.106 4.766 4.660 0.000 0.000 0.241 219 W C 0.938 177.403 176.519 -0.090 0.000 1.289 219 W CA 0.234 57.219 57.345 -0.600 0.000 1.396 219 W CB -1.707 27.459 29.460 -0.490 0.000 1.138 219 W HN -0.114 nan 8.180 nan 0.000 0.677 220 N N -0.734 117.930 118.700 -0.059 0.000 2.220 220 N HA -0.006 4.734 4.740 0.000 0.000 0.195 220 N C -0.325 175.295 175.510 0.184 0.000 1.123 220 N CA 0.005 53.110 53.050 0.092 0.000 0.874 220 N CB -0.268 38.194 38.487 -0.042 0.000 0.995 220 N HN 0.053 nan 8.380 nan 0.000 0.498 221 Y N 1.313 121.626 120.300 0.022 0.000 2.281 221 Y HA 0.191 4.742 4.550 0.000 0.000 0.337 221 Y C 0.996 176.853 175.900 -0.071 0.000 1.304 221 Y CA -0.299 57.792 58.100 -0.015 0.000 1.465 221 Y CB 0.448 38.903 38.460 -0.008 0.000 1.350 221 Y HN -0.272 nan 8.280 nan 0.000 0.575 222 T N 1.820 116.326 114.554 -0.080 0.000 2.770 222 T HA 0.240 4.590 4.350 0.000 0.000 0.283 222 T C -1.503 172.991 174.700 -0.344 0.000 0.988 222 T CA -0.471 61.514 62.100 -0.193 0.000 0.957 222 T CB 0.200 69.000 68.868 -0.113 0.000 0.930 222 T HN 0.349 nan 8.240 nan 0.000 0.443 223 Y N 3.111 122.956 120.300 -0.759 0.000 2.335 223 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 223 Y C -0.154 175.564 175.900 -0.304 0.000 0.987 223 Y CA -1.442 56.226 58.100 -0.721 0.000 1.140 223 Y CB 0.874 38.614 38.460 -1.200 0.000 1.173 223 Y HN 0.514 nan 8.280 nan 0.000 0.486 224 D N 4.217 124.234 120.400 -0.637 0.000 2.411 224 D HA 0.031 4.671 4.640 0.000 0.000 0.225 224 D C 1.130 176.974 176.300 -0.759 0.000 1.156 224 D CA 0.264 53.972 54.000 -0.487 0.000 0.874 224 D CB 1.428 42.039 40.800 -0.315 0.000 1.034 224 D HN 0.814 nan 8.370 nan 0.000 0.502 225 T N 3.021 117.298 114.554 -0.462 0.000 2.803 225 T HA -0.225 4.125 4.350 0.000 0.000 0.269 225 T C 1.614 176.217 174.700 -0.161 0.000 1.052 225 T CA 1.718 63.676 62.100 -0.237 0.000 1.136 225 T CB 0.112 69.013 68.868 0.055 0.000 0.864 225 T HN 0.214 nan 8.240 nan 0.000 0.467 226 K N 0.777 121.089 120.400 -0.147 0.000 2.007 226 K HA -0.016 4.305 4.320 0.000 0.000 0.206 226 K C 2.490 179.027 176.600 -0.104 0.000 1.047 226 K CA 2.206 58.439 56.287 -0.090 0.000 0.937 226 K CB -0.963 31.495 32.500 -0.069 0.000 0.718 226 K HN 0.534 nan 8.250 nan 0.000 0.438 227 T N -1.490 112.972 114.554 -0.154 0.000 3.035 227 T HA 0.032 4.382 4.350 0.000 0.000 0.268 227 T C 0.137 174.756 174.700 -0.135 0.000 1.109 227 T CA 0.418 62.441 62.100 -0.127 0.000 1.119 227 T CB -0.343 68.447 68.868 -0.130 0.000 0.900 227 T HN 0.309 nan 8.240 nan 0.000 0.503 228 K N 1.339 121.588 120.400 -0.252 0.000 3.353 228 K HA -0.131 4.189 4.320 0.000 0.000 0.272 228 K C -0.404 176.166 176.600 -0.050 0.000 1.071 228 K CA 0.497 56.681 56.287 -0.171 0.000 0.789 228 K CB -1.997 30.535 32.500 0.054 0.000 1.325 228 K HN 0.867 nan 8.250 nan 0.000 0.464 229 S N -2.615 112.909 115.700 -0.292 0.000 2.645 229 S HA 0.560 5.030 4.470 0.000 0.000 0.268 229 S C -0.173 174.400 174.600 -0.046 0.000 1.110 229 S CA -0.698 57.533 58.200 0.053 0.000 0.823 229 S CB 1.541 64.757 63.200 0.026 0.000 1.091 229 S HN 0.461 nan 8.310 nan 0.000 0.466 230 V N -0.428 119.541 119.914 0.091 0.000 3.170 230 V HA 0.856 4.976 4.120 0.000 0.000 0.309 230 V C 0.938 177.026 176.094 -0.010 0.000 1.071 230 V CA -0.671 61.637 62.300 0.014 0.000 1.063 230 V CB 0.706 32.604 31.823 0.125 0.000 1.123 230 V HN 1.215 nan 8.190 nan 0.000 0.464 231 R N 1.076 121.553 120.500 -0.038 0.000 2.879 231 R HA 0.582 4.922 4.340 0.000 0.000 0.219 231 R C 0.515 176.795 176.300 -0.033 0.000 1.167 231 R CA 0.674 56.738 56.100 -0.060 0.000 1.062 231 R CB 0.263 30.501 30.300 -0.104 0.000 1.093 231 R HN 1.082 nan 8.270 nan 0.000 0.510 239 M N 2.551 122.171 119.600 0.033 0.000 2.211 239 M HA 0.353 4.833 4.480 0.000 0.000 0.356 239 M C 1.677 177.939 176.300 -0.062 0.000 1.216 239 M CA 0.190 55.506 55.300 0.026 0.000 1.134 239 M CB 1.681 34.304 32.600 0.038 0.000 1.564 239 M HN 0.461 nan 8.290 nan 0.000 0.463 240 T N 1.235 115.693 114.554 -0.160 0.000 2.569 240 T HA -0.246 4.104 4.350 0.000 0.000 0.263 240 T C 1.627 175.971 174.700 -0.593 0.000 1.074 240 T CA 2.287 64.032 62.100 -0.592 0.000 1.176 240 T CB -0.212 67.518 68.868 -1.896 0.000 0.863 240 T HN 0.813 nan 8.240 nan 0.000 0.410 241 H N 1.996 120.924 119.070 -0.237 0.000 2.255 241 H HA -0.059 4.497 4.556 0.000 0.000 0.290 241 H C -0.671 174.723 175.328 0.110 0.000 1.087 241 H CA 2.833 58.928 56.048 0.079 0.000 1.213 241 H CB -1.296 28.544 29.762 0.129 0.000 1.349 241 H HN 0.372 nan 8.280 nan 0.000 0.487 242 P HA -0.146 nan 4.420 nan 0.000 0.215 242 P C 1.424 178.726 177.300 0.004 0.000 1.153 242 P CA 2.005 65.121 63.100 0.026 0.000 0.853 242 P CB -0.097 31.651 31.700 0.078 0.000 0.788 243 Q N -1.110 118.634 119.800 -0.094 0.000 2.142 243 Q HA -0.244 4.096 4.340 0.000 0.000 0.213 243 Q C 1.780 177.741 176.000 -0.066 0.000 1.004 243 Q CA 2.151 57.856 55.803 -0.163 0.000 0.883 243 Q CB -0.710 27.783 28.738 -0.409 0.000 0.939 243 Q HN 0.246 nan 8.270 nan 0.000 0.413 244 F N -0.999 119.023 119.950 0.120 0.000 2.118 244 F HA -0.081 4.446 4.527 0.000 0.000 0.293 244 F C 2.017 177.985 175.800 0.279 0.000 1.102 244 F CA 0.237 58.358 58.000 0.201 0.000 1.247 244 F CB -0.157 38.925 39.000 0.137 0.000 1.017 244 F HN 0.031 nan 8.300 nan 0.000 0.475 245 L N 0.460 121.855 121.223 0.287 0.000 2.189 245 L HA -0.277 4.063 4.340 0.000 0.000 0.214 245 L C 1.946 178.973 176.870 0.262 0.000 1.097 245 L CA 1.096 55.938 54.840 0.002 0.000 0.764 245 L CB -0.595 41.307 42.059 -0.261 0.000 0.900 245 L HN 0.178 nan 8.230 nan 0.000 0.436 246 N N -1.017 117.840 118.700 0.262 0.000 2.300 246 N HA -0.090 4.650 4.740 0.000 0.000 0.179 246 N C 1.846 177.524 175.510 0.281 0.000 1.016 246 N CA 1.115 54.349 53.050 0.306 0.000 0.876 246 N CB -0.184 38.453 38.487 0.250 0.000 0.979 246 N HN 0.151 nan 8.380 nan 0.000 0.432 247 V N -0.153 119.930 119.914 0.282 0.000 2.427 247 V HA -0.179 3.941 4.120 0.000 0.000 0.248 247 V C 2.005 178.225 176.094 0.209 0.000 1.051 247 V CA 1.132 63.577 62.300 0.242 0.000 1.048 247 V CB -0.575 31.424 31.823 0.292 0.000 0.666 247 V HN 0.362 nan 8.190 nan 0.000 0.456 248 W N -0.194 121.134 121.300 0.046 0.000 2.354 248 W HA -0.195 4.466 4.660 0.000 0.000 0.315 248 W C 2.226 178.603 176.519 -0.236 0.000 1.206 248 W CA 1.616 58.882 57.345 -0.133 0.000 1.290 248 W CB -0.372 28.855 29.460 -0.389 0.000 1.152 248 W HN 0.259 nan 8.180 nan 0.000 0.489 249 W N 0.599 121.996 121.300 0.162 0.000 2.374 249 W HA -0.159 4.501 4.660 0.000 0.000 0.288 249 W C 2.231 178.554 176.519 -0.326 0.000 1.218 249 W CA 1.895 59.130 57.345 -0.183 0.000 1.245 249 W CB -0.984 28.012 29.460 -0.775 0.000 1.126 249 W HN -0.026 nan 8.180 nan 0.000 0.545 250 D N 0.226 120.630 120.400 0.008 0.000 2.097 250 D HA -0.204 4.437 4.640 0.000 0.000 0.195 250 D C 1.931 178.208 176.300 -0.039 0.000 0.989 250 D CA 1.788 55.811 54.000 0.039 0.000 0.827 250 D CB -0.256 40.601 40.800 0.095 0.000 0.966 250 D HN 0.080 nan 8.370 nan 0.000 0.456 251 I N -0.415 120.084 120.570 -0.117 0.000 2.252 251 I HA -0.168 4.002 4.170 0.000 0.000 0.245 251 I C 2.005 177.957 176.117 -0.276 0.000 1.102 251 I CA 0.535 61.715 61.300 -0.200 0.000 1.385 251 I CB -0.373 37.477 38.000 -0.251 0.000 1.064 251 I HN 0.084 nan 8.210 nan 0.000 0.414 252 F N 1.773 121.369 119.950 -0.590 0.000 2.126 252 F HA -0.258 4.270 4.527 0.000 0.000 0.299 252 F C 2.533 178.172 175.800 -0.270 0.000 1.096 252 F CA 2.038 59.671 58.000 -0.612 0.000 1.255 252 F CB -0.525 37.889 39.000 -0.976 0.000 0.997 252 F HN -0.072 nan 8.300 nan 0.000 0.479 253 T N -0.870 113.629 114.554 -0.091 0.000 2.770 253 T HA -0.125 4.225 4.350 0.000 0.000 0.263 253 T C 1.886 176.533 174.700 -0.087 0.000 1.039 253 T CA 1.943 64.027 62.100 -0.027 0.000 1.142 253 T CB -0.465 68.521 68.868 0.196 0.000 0.868 253 T HN 0.270 nan 8.240 nan 0.000 0.435 254 T N 1.343 115.853 114.554 -0.073 0.000 2.812 254 T HA -0.009 4.341 4.350 0.000 0.000 0.264 254 T C 2.217 176.845 174.700 -0.119 0.000 1.042 254 T CA 1.265 63.323 62.100 -0.070 0.000 1.140 254 T CB -0.135 68.704 68.868 -0.048 0.000 0.870 254 T HN 0.259 nan 8.240 nan 0.000 0.445 255 S N -0.195 115.401 115.700 -0.174 0.000 2.514 255 S HA 0.183 4.654 4.470 0.000 0.000 0.223 255 S C 2.054 176.515 174.600 -0.232 0.000 1.046 255 S CA -0.078 58.013 58.200 -0.181 0.000 0.914 255 S CB 0.300 63.396 63.200 -0.173 0.000 0.807 255 S HN 0.210 nan 8.310 nan 0.000 0.497 256 V N 1.312 121.006 119.914 -0.367 0.000 2.403 256 V HA -0.012 4.108 4.120 0.000 0.000 0.239 256 V C 2.250 178.064 176.094 -0.468 0.000 1.041 256 V CA 0.848 62.882 62.300 -0.442 0.000 1.051 256 V CB -0.858 30.595 31.823 -0.617 0.000 0.704 256 V HN 0.258 nan 8.190 nan 0.000 0.472 257 V N 0.855 120.361 119.914 -0.681 0.000 2.233 257 V HA -0.295 3.825 4.120 0.000 0.000 0.256 257 V C 0.181 176.161 176.094 -0.190 0.000 1.069 257 V CA 3.150 65.188 62.300 -0.437 0.000 1.054 257 V CB -2.282 29.361 31.823 -0.300 0.000 0.664 257 V HN 0.463 nan 8.190 nan 0.000 0.453 258 P HA -0.225 nan 4.420 nan 0.000 0.216 258 P C 1.922 179.208 177.300 -0.023 0.000 1.167 258 P CA 1.683 64.744 63.100 -0.066 0.000 0.914 258 P CB -0.178 31.481 31.700 -0.068 0.000 0.793 259 L N -1.211 119.996 121.223 -0.025 0.000 1.990 259 L HA -0.196 4.144 4.340 0.000 0.000 0.213 259 L C 2.366 179.346 176.870 0.183 0.000 1.072 259 L CA 1.846 56.736 54.840 0.082 0.000 0.755 259 L CB -1.339 40.735 42.059 0.025 0.000 0.889 259 L HN -0.103 nan 8.230 nan 0.000 0.432 260 L N -1.144 120.099 121.223 0.033 0.000 2.012 260 L HA -0.290 4.050 4.340 0.000 0.000 0.210 260 L C 2.674 179.627 176.870 0.138 0.000 1.073 260 L CA 1.628 56.501 54.840 0.055 0.000 0.748 260 L CB -0.586 41.446 42.059 -0.046 0.000 0.891 260 L HN 0.415 nan 8.230 nan 0.000 0.431 261 Q N -0.489 119.353 119.800 0.070 0.000 2.135 261 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 261 Q C 2.206 178.250 176.000 0.074 0.000 0.981 261 Q CA 1.583 57.425 55.803 0.064 0.000 0.856 261 Q CB -0.179 28.574 28.738 0.025 0.000 0.902 261 Q HN 0.589 nan 8.270 nan 0.000 0.425 262 Q N -0.566 119.278 119.800 0.073 0.000 2.234 262 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 262 Q C 0.925 176.839 176.000 -0.143 0.000 0.980 262 Q CA 0.909 56.678 55.803 -0.057 0.000 0.869 262 Q CB 0.053 28.706 28.738 -0.143 0.000 0.912 262 Q HN 0.374 nan 8.270 nan 0.000 0.436 263 F N -0.900 119.041 119.950 -0.015 0.000 2.693 263 F HA 0.278 4.805 4.527 0.000 0.000 0.303 263 F C 1.428 177.227 175.800 -0.002 0.000 1.097 263 F CA 0.370 58.365 58.000 -0.009 0.000 1.330 263 F CB 0.475 39.469 39.000 -0.010 0.000 1.067 263 F HN 0.066 nan 8.300 nan 0.000 0.565 264 G N 0.358 109.242 108.800 0.139 0.000 2.166 264 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 264 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 264 G C 1.266 176.226 174.900 0.100 0.000 0.986 264 G CA 0.479 45.634 45.100 0.091 0.000 0.683 264 G HN 0.315 nan 8.290 nan 0.000 0.527 265 L N -0.676 120.623 121.223 0.127 0.000 2.046 265 L HA 0.081 4.421 4.340 0.000 0.000 0.208 265 L C 1.782 178.704 176.870 0.086 0.000 1.077 265 L CA 2.014 56.909 54.840 0.092 0.000 0.747 265 L CB -0.798 41.302 42.059 0.068 0.000 0.896 265 L HN 0.276 nan 8.230 nan 0.000 0.432 266 V N 0.000 119.968 119.914 0.089 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.361 62.300 0.102 0.000 1.235 266 V CB 0.000 31.893 31.823 0.116 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556