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 1leg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG XDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.724 174.900 -0.293 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 2 P HA 0.428 nan 4.420 nan 0.000 0.276 2 P C -1.137 175.841 177.300 -0.537 0.000 1.244 2 P CA -0.041 62.905 63.100 -0.257 0.000 0.801 2 P CB 1.239 32.868 31.700 -0.118 0.000 1.006 3 H N -0.984 118.107 119.070 0.034 0.000 2.928 3 H HA 0.508 5.063 4.556 -0.001 0.000 0.371 3 H C -0.239 175.136 175.328 0.079 0.000 1.186 3 H CA -0.466 55.614 56.048 0.052 0.000 1.134 3 H CB 2.244 32.031 29.762 0.040 0.000 1.824 3 H HN 0.519 nan 8.280 nan 0.000 0.554 4 S N 1.180 117.020 115.700 0.234 0.000 2.569 4 S HA 0.523 4.992 4.470 -0.001 0.000 0.280 4 S C -1.420 173.318 174.600 0.230 0.000 1.111 4 S CA -0.895 57.434 58.200 0.216 0.000 0.887 4 S CB 2.309 65.641 63.200 0.221 0.000 1.095 4 S HN 0.349 nan 8.310 nan 0.000 0.476 5 L N 2.167 123.526 121.223 0.226 0.000 2.325 5 L HA 0.704 5.043 4.340 -0.001 0.000 0.281 5 L C -0.773 176.243 176.870 0.243 0.000 1.004 5 L CA -0.354 54.630 54.840 0.240 0.000 0.823 5 L CB 1.074 43.302 42.059 0.282 0.000 1.236 5 L HN 0.903 nan 8.230 nan 0.000 0.415 6 R N 4.436 125.073 120.500 0.229 0.000 2.686 6 R HA 0.543 4.882 4.340 -0.001 0.000 0.283 6 R C -1.722 174.623 176.300 0.075 0.000 0.978 6 R CA -0.802 55.423 56.100 0.208 0.000 0.897 6 R CB 1.807 32.247 30.300 0.234 0.000 1.192 6 R HN 0.461 nan 8.270 nan 0.000 0.457 7 Y N 1.198 121.608 120.300 0.184 0.000 2.376 7 Y HA 0.437 4.986 4.550 -0.001 0.000 0.340 7 Y C -0.695 175.194 175.900 -0.020 0.000 0.965 7 Y CA -0.789 57.436 58.100 0.208 0.000 1.078 7 Y CB 1.724 40.298 38.460 0.190 0.000 1.193 7 Y HN 0.427 nan 8.280 nan 0.000 0.452 8 F N 2.841 122.976 119.950 0.308 0.000 2.402 8 F HA 0.600 5.126 4.527 -0.001 0.000 0.355 8 F C -0.470 175.365 175.800 0.059 0.000 1.123 8 F CA -1.011 57.091 58.000 0.170 0.000 1.021 8 F CB 1.192 40.293 39.000 0.168 0.000 1.160 8 F HN 0.067 nan 8.300 nan 0.000 0.451 9 V N 2.665 122.619 119.914 0.067 0.000 2.555 9 V HA 0.683 4.802 4.120 -0.001 0.000 0.302 9 V C -0.357 175.585 176.094 -0.253 0.000 1.038 9 V CA -0.511 61.682 62.300 -0.178 0.000 0.887 9 V CB 2.215 33.858 31.823 -0.301 0.000 0.991 9 V HN 0.797 nan 8.190 nan 0.000 0.434 10 T N 3.048 117.389 114.554 -0.355 0.000 2.916 10 T HA 0.773 5.122 4.350 -0.001 0.000 0.298 10 T C -0.598 173.965 174.700 -0.228 0.000 1.031 10 T CA -0.486 61.474 62.100 -0.232 0.000 0.993 10 T CB 1.850 70.652 68.868 -0.110 0.000 1.045 10 T HN 0.948 nan 8.240 nan 0.000 0.454 11 A N 2.243 125.031 122.820 -0.053 0.000 2.343 11 A HA 0.793 5.112 4.320 -0.001 0.000 0.308 11 A C -0.958 176.699 177.584 0.122 0.000 1.092 11 A CA -0.688 51.432 52.037 0.140 0.000 0.751 11 A CB 1.102 20.279 19.000 0.294 0.000 1.203 11 A HN 0.696 nan 8.150 nan 0.000 0.452 12 V N 2.886 122.867 119.914 0.112 0.000 2.482 12 V HA 0.450 4.569 4.120 -0.001 0.000 0.295 12 V C 0.497 176.646 176.094 0.092 0.000 1.026 12 V CA -0.431 61.919 62.300 0.083 0.000 0.856 12 V CB 1.536 33.379 31.823 0.033 0.000 1.001 12 V HN 1.093 nan 8.190 nan 0.000 0.424 13 S N 4.943 120.707 115.700 0.107 0.000 2.585 13 S HA 0.582 5.052 4.470 -0.001 0.000 0.273 13 S C 0.111 174.743 174.600 0.054 0.000 1.339 13 S CA -0.700 57.560 58.200 0.100 0.000 1.028 13 S CB 0.666 63.950 63.200 0.141 0.000 0.906 13 S HN 0.882 nan 8.310 nan 0.000 0.528 14 R N -0.131 120.398 120.500 0.048 0.000 2.718 14 R HA 0.368 4.708 4.340 -0.001 0.000 0.266 14 R C -3.357 172.959 176.300 0.027 0.000 1.776 14 R CA -1.739 54.376 56.100 0.024 0.000 1.567 14 R CB -0.067 30.245 30.300 0.020 0.000 1.336 14 R HN 0.337 nan 8.270 nan 0.000 0.619 15 P HA -0.062 nan 4.420 nan 0.000 0.261 15 P C 1.003 178.315 177.300 0.020 0.000 1.165 15 P CA 1.879 64.997 63.100 0.031 0.000 0.759 15 P CB 0.681 32.402 31.700 0.034 0.000 0.772 16 G N 2.533 111.346 108.800 0.021 0.000 2.205 16 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.261 16 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.261 16 G C 0.405 175.313 174.900 0.013 0.000 0.980 16 G CA 0.159 45.269 45.100 0.015 0.000 0.632 16 G HN 0.522 nan 8.290 nan 0.000 0.533 17 L N 0.337 121.570 121.223 0.015 0.000 3.066 17 L HA 0.563 4.902 4.340 -0.001 0.000 0.265 17 L C 1.347 178.228 176.870 0.018 0.000 1.232 17 L CA 0.163 55.011 54.840 0.013 0.000 1.031 17 L CB 0.104 42.169 42.059 0.010 0.000 1.379 17 L HN 1.093 nan 8.230 nan 0.000 0.563 18 G N 0.297 109.110 108.800 0.022 0.000 2.582 18 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.222 18 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.222 18 G C -0.548 174.374 174.900 0.036 0.000 1.311 18 G CA -0.861 44.255 45.100 0.027 0.000 0.915 18 G HN 0.112 nan 8.290 nan 0.000 0.528 19 E N 0.887 121.113 120.200 0.042 0.000 2.392 19 E HA 0.364 4.714 4.350 -0.001 0.000 0.256 19 E C -2.121 174.522 176.600 0.071 0.000 1.145 19 E CA -1.062 55.372 56.400 0.056 0.000 0.929 19 E CB 0.066 29.801 29.700 0.057 0.000 0.998 19 E HN 0.302 nan 8.360 nan 0.000 0.442 20 P HA 0.068 nan 4.420 nan 0.000 0.270 20 P C -0.298 177.081 177.300 0.132 0.000 1.223 20 P CA -0.015 63.153 63.100 0.113 0.000 0.785 20 P CB 0.460 32.247 31.700 0.145 0.000 0.923 21 R N 1.836 122.406 120.500 0.116 0.000 2.308 21 R HA 0.333 4.672 4.340 -0.001 0.000 0.305 21 R C -1.309 175.100 176.300 0.182 0.000 1.053 21 R CA -0.335 55.834 56.100 0.116 0.000 0.957 21 R CB 0.068 30.398 30.300 0.051 0.000 1.022 21 R HN 0.466 nan 8.270 nan 0.000 0.461 22 Y N 4.805 125.156 120.300 0.085 0.000 2.376 22 Y HA 0.470 5.019 4.550 -0.001 0.000 0.340 22 Y C -1.131 174.852 175.900 0.139 0.000 0.965 22 Y CA -0.930 57.238 58.100 0.114 0.000 1.078 22 Y CB 1.626 40.196 38.460 0.184 0.000 1.193 22 Y HN 0.681 nan 8.280 nan 0.000 0.452 23 M N 4.687 123.923 119.600 -0.606 0.000 2.484 23 M HA 0.464 4.944 4.480 -0.001 0.000 0.289 23 M C -1.940 174.079 176.300 -0.469 0.000 1.206 23 M CA -0.306 54.781 55.300 -0.356 0.000 0.892 23 M CB 2.242 34.730 32.600 -0.187 0.000 1.712 23 M HN 0.756 nan 8.290 nan 0.000 0.462 24 E N 2.526 122.624 120.200 -0.171 0.000 2.246 24 E HA 0.599 4.948 4.350 -0.001 0.000 0.266 24 E C -1.743 174.868 176.600 0.020 0.000 0.880 24 E CA -0.746 55.638 56.400 -0.027 0.000 0.762 24 E CB 2.821 32.599 29.700 0.130 0.000 1.180 24 E HN 0.439 nan 8.360 nan 0.000 0.416 25 V N 1.875 121.868 119.914 0.131 0.000 2.577 25 V HA 0.602 4.722 4.120 -0.001 0.000 0.303 25 V C 0.235 176.424 176.094 0.159 0.000 1.042 25 V CA -0.809 61.519 62.300 0.046 0.000 0.872 25 V CB 1.892 33.746 31.823 0.051 0.000 0.998 25 V HN 0.742 nan 8.190 nan 0.000 0.423 26 G N 2.828 111.544 108.800 -0.141 0.000 2.400 26 G HA2 0.701 4.661 3.960 -0.001 0.000 0.333 26 G HA3 0.701 4.661 3.960 -0.001 0.000 0.333 26 G C -1.766 173.076 174.900 -0.097 0.000 1.143 26 G CA -0.363 44.572 45.100 -0.276 0.000 0.914 26 G HN 0.472 nan 8.290 nan 0.000 0.480 27 Y N -0.179 120.336 120.300 0.359 0.000 2.524 27 Y HA 0.502 5.051 4.550 -0.001 0.000 0.347 27 Y C -0.259 175.838 175.900 0.328 0.000 1.005 27 Y CA -0.822 57.564 58.100 0.476 0.000 1.025 27 Y CB 2.906 41.597 38.460 0.385 0.000 1.275 27 Y HN 0.369 nan 8.280 nan 0.000 0.460 28 V N 4.068 124.212 119.914 0.382 0.000 2.378 28 V HA 0.312 4.432 4.120 -0.001 0.000 0.288 28 V C -0.368 175.931 176.094 0.340 0.000 1.016 28 V CA -0.728 61.685 62.300 0.188 0.000 0.840 28 V CB 0.820 32.630 31.823 -0.021 0.000 0.994 28 V HN 0.984 nan 8.190 nan 0.000 0.431 29 D N 3.319 123.908 120.400 0.315 0.000 3.608 29 D HA -0.235 4.405 4.640 -0.001 0.000 0.152 29 D C 0.546 177.040 176.300 0.323 0.000 0.971 29 D CA 1.795 55.969 54.000 0.290 0.000 1.072 29 D CB -0.316 40.677 40.800 0.322 0.000 0.507 29 D HN 0.707 nan 8.370 nan 0.000 0.520 30 D N 0.586 121.201 120.400 0.358 0.000 2.388 30 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 30 D C -0.218 176.526 176.300 0.741 0.000 1.133 30 D CA 0.376 54.626 54.000 0.416 0.000 0.831 30 D CB 0.212 41.093 40.800 0.135 0.000 0.962 30 D HN 0.049 nan 8.370 nan 0.000 0.502 31 T N 1.079 116.059 114.554 0.710 0.000 2.788 31 T HA 0.131 4.480 4.350 -0.001 0.000 0.296 31 T C 0.117 175.123 174.700 0.511 0.000 1.009 31 T CA -0.556 61.900 62.100 0.593 0.000 0.949 31 T CB 2.186 71.354 68.868 0.499 0.000 0.946 31 T HN 0.015 nan 8.240 nan 0.000 0.453 32 E N 2.560 122.918 120.200 0.262 0.000 2.384 32 E HA 0.147 4.496 4.350 -0.001 0.000 0.266 32 E C -0.050 176.544 176.600 -0.010 0.000 1.012 32 E CA -0.053 56.178 56.400 -0.280 0.000 0.901 32 E CB 0.333 29.826 29.700 -0.346 0.000 0.967 32 E HN 0.698 nan 8.360 nan 0.000 0.435 33 F N 3.483 123.263 119.950 -0.285 0.000 2.912 33 F HA 0.243 4.769 4.527 -0.001 0.000 0.357 33 F C -0.822 174.842 175.800 -0.227 0.000 1.003 33 F CA -0.210 57.614 58.000 -0.294 0.000 1.132 33 F CB 0.318 39.138 39.000 -0.299 0.000 1.055 33 F HN 0.151 nan 8.300 nan 0.000 0.572 34 V N -0.268 119.139 119.914 -0.845 0.000 3.147 34 V HA 0.781 4.901 4.120 -0.001 0.000 0.306 34 V C -1.007 174.810 176.094 -0.461 0.000 1.209 34 V CA -1.132 60.835 62.300 -0.554 0.000 1.023 34 V CB 1.829 33.386 31.823 -0.443 0.000 1.059 34 V HN 0.552 nan 8.190 nan 0.000 0.435 35 R N 1.808 122.029 120.500 -0.465 0.000 2.634 35 R HA 0.688 5.028 4.340 -0.001 0.000 0.263 35 R C -2.698 173.310 176.300 -0.487 0.000 1.060 35 R CA -0.536 55.308 56.100 -0.427 0.000 0.898 35 R CB 2.345 32.470 30.300 -0.290 0.000 1.253 35 R HN 0.935 nan 8.270 nan 0.000 0.461 36 F N 3.005 122.653 119.950 -0.504 0.000 2.547 36 F HA 0.476 5.002 4.527 -0.001 0.000 0.316 36 F C -1.482 174.228 175.800 -0.151 0.000 1.121 36 F CA -0.504 57.317 58.000 -0.299 0.000 0.911 36 F CB 2.005 40.912 39.000 -0.156 0.000 1.179 36 F HN 0.521 nan 8.300 nan 0.000 0.443 37 D N 2.867 122.859 120.400 -0.681 0.000 2.575 37 D HA 0.157 4.797 4.640 -0.001 0.000 0.250 37 D C 0.439 176.429 176.300 -0.517 0.000 1.279 37 D CA -0.065 53.699 54.000 -0.393 0.000 0.925 37 D CB 2.020 42.660 40.800 -0.268 0.000 1.261 37 D HN 0.535 nan 8.370 nan 0.000 0.567 38 S N 2.355 117.941 115.700 -0.191 0.000 2.469 38 S HA -0.154 4.315 4.470 -0.001 0.000 0.238 38 S C 1.124 175.685 174.600 -0.065 0.000 0.998 38 S CA 0.722 58.898 58.200 -0.039 0.000 0.957 38 S CB 0.099 63.453 63.200 0.257 0.000 0.764 38 S HN 0.358 nan 8.310 nan 0.000 0.514 39 D N 1.777 122.125 120.400 -0.087 0.000 2.355 39 D HA 0.415 5.054 4.640 -0.001 0.000 0.218 39 D C 0.853 177.099 176.300 -0.090 0.000 1.004 39 D CA 0.529 54.489 54.000 -0.066 0.000 0.880 39 D CB 0.084 40.850 40.800 -0.056 0.000 0.911 39 D HN 0.631 nan 8.370 nan 0.000 0.528 40 A N 0.035 122.770 122.820 -0.142 0.000 2.259 40 A HA 0.255 4.574 4.320 -0.001 0.000 0.278 40 A C 0.432 177.956 177.584 -0.099 0.000 1.107 40 A CA -0.380 51.577 52.037 -0.133 0.000 0.828 40 A CB 0.488 19.378 19.000 -0.184 0.000 1.111 40 A HN -0.021 nan 8.150 nan 0.000 0.498 41 E N 1.960 122.112 120.200 -0.080 0.000 2.105 41 E HA 0.039 4.388 4.350 -0.001 0.000 0.285 41 E C -0.377 176.192 176.600 -0.052 0.000 1.055 41 E CA 0.051 56.419 56.400 -0.054 0.000 0.843 41 E CB 0.008 29.681 29.700 -0.045 0.000 1.067 41 E HN 0.797 nan 8.360 nan 0.000 0.398 42 N N 4.291 122.971 118.700 -0.033 0.000 2.688 42 N HA -0.104 4.636 4.740 -0.001 0.000 0.261 42 N C -2.528 172.962 175.510 -0.033 0.000 1.116 42 N CA -0.404 52.639 53.050 -0.012 0.000 0.689 42 N CB -0.413 38.070 38.487 -0.006 0.000 0.882 42 N HN 0.168 nan 8.380 nan 0.000 0.554 43 P HA 0.179 nan 4.420 nan 0.000 0.264 43 P C -0.321 176.978 177.300 -0.003 0.000 1.193 43 P CA 0.520 63.495 63.100 -0.210 0.000 0.763 43 P CB 0.550 31.994 31.700 -0.426 0.000 0.810 44 R N 1.603 122.092 120.500 -0.018 0.000 2.774 44 R HA 0.363 4.702 4.340 -0.001 0.000 0.272 44 R C -0.953 175.548 176.300 0.334 0.000 1.000 44 R CA -0.951 55.308 56.100 0.265 0.000 0.906 44 R CB 1.245 31.637 30.300 0.153 0.000 1.227 44 R HN 0.340 nan 8.270 nan 0.000 0.468 45 Y N 1.578 122.127 120.300 0.416 0.000 2.442 45 Y HA 0.055 4.605 4.550 -0.001 0.000 0.330 45 Y C 0.091 176.138 175.900 0.245 0.000 1.129 45 Y CA 0.956 59.313 58.100 0.427 0.000 1.365 45 Y CB 0.723 39.454 38.460 0.452 0.000 1.233 45 Y HN 0.350 nan 8.280 nan 0.000 0.529 46 E N 6.499 126.700 120.200 0.003 0.000 2.288 46 E HA 0.334 4.684 4.350 -0.001 0.000 0.268 46 E C -2.666 173.739 176.600 -0.325 0.000 0.885 46 E CA -2.474 53.742 56.400 -0.308 0.000 0.767 46 E CB 1.757 31.288 29.700 -0.283 0.000 1.220 46 E HN 0.331 nan 8.360 nan 0.000 0.427 47 P HA 0.111 nan 4.420 nan 0.000 0.271 47 P C -0.183 176.964 177.300 -0.255 0.000 1.216 47 P CA -0.243 62.686 63.100 -0.285 0.000 0.776 47 P CB 0.984 32.470 31.700 -0.358 0.000 0.881 48 R N 0.854 121.211 120.500 -0.237 0.000 2.509 48 R HA 0.448 4.787 4.340 -0.001 0.000 0.297 48 R C 0.309 176.483 176.300 -0.210 0.000 0.951 48 R CA -0.176 55.789 56.100 -0.224 0.000 1.103 48 R CB 0.609 30.766 30.300 -0.240 0.000 1.283 48 R HN 0.533 nan 8.270 nan 0.000 0.534 49 A N 0.460 123.093 122.820 -0.311 0.000 2.414 49 A HA 0.495 4.814 4.320 -0.001 0.000 0.306 49 A C 0.750 178.066 177.584 -0.447 0.000 1.054 49 A CA -0.615 51.189 52.037 -0.388 0.000 0.724 49 A CB 1.945 20.563 19.000 -0.636 0.000 1.267 49 A HN -0.120 nan 8.150 nan 0.000 0.418 50 R N 1.366 121.733 120.500 -0.223 0.000 2.105 50 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 50 R C 1.702 177.982 176.300 -0.033 0.000 1.135 50 R CA 2.307 58.352 56.100 -0.091 0.000 0.967 50 R CB -0.178 30.137 30.300 0.024 0.000 0.861 50 R HN 0.975 nan 8.270 nan 0.000 0.442 51 W N -1.166 120.173 121.300 0.065 0.000 2.538 51 W HA -0.082 4.577 4.660 -0.001 0.000 0.254 51 W C 0.881 177.473 176.519 0.121 0.000 1.249 51 W CA -0.018 57.374 57.345 0.077 0.000 1.253 51 W CB -0.672 28.824 29.460 0.060 0.000 1.130 51 W HN -0.081 nan 8.180 nan 0.000 0.618 52 M N 2.205 121.677 119.600 -0.213 0.000 2.686 52 M HA -0.104 4.375 4.480 -0.001 0.000 0.246 52 M C 1.963 178.392 176.300 0.216 0.000 1.096 52 M CA 1.102 56.391 55.300 -0.019 0.000 1.076 52 M CB -1.150 31.402 32.600 -0.079 0.000 1.504 52 M HN 0.322 nan 8.290 nan 0.000 0.524 53 E N -0.478 119.811 120.200 0.148 0.000 2.409 53 E HA -0.197 4.153 4.350 -0.001 0.000 0.198 53 E C 1.269 177.990 176.600 0.201 0.000 1.024 53 E CA 0.746 57.246 56.400 0.166 0.000 0.861 53 E CB -0.320 29.437 29.700 0.094 0.000 0.788 53 E HN 0.582 nan 8.360 nan 0.000 0.521 54 Q N 0.545 120.470 119.800 0.208 0.000 2.435 54 Q HA 0.019 4.358 4.340 -0.001 0.000 0.207 54 Q C 0.053 176.155 176.000 0.169 0.000 0.956 54 Q CA 0.392 56.306 55.803 0.185 0.000 0.917 54 Q CB 0.264 29.123 28.738 0.202 0.000 0.997 54 Q HN 0.262 nan 8.270 nan 0.000 0.497 55 E N 0.693 120.991 120.200 0.163 0.000 2.331 55 E HA 0.232 4.581 4.350 -0.001 0.000 0.272 55 E C 0.177 176.893 176.600 0.194 0.000 1.036 55 E CA -0.064 56.373 56.400 0.062 0.000 0.864 55 E CB 1.076 30.536 29.700 -0.400 0.000 1.035 55 E HN 0.185 nan 8.360 nan 0.000 0.408 56 G N 2.061 110.968 108.800 0.178 0.000 2.621 56 G HA2 0.172 4.131 3.960 -0.001 0.000 0.271 56 G HA3 0.172 4.131 3.960 -0.001 0.000 0.271 56 G C -1.656 173.421 174.900 0.295 0.000 1.236 56 G CA -0.915 44.315 45.100 0.216 0.000 0.958 56 G HN 0.288 nan 8.290 nan 0.000 0.512 57 P HA -0.044 nan 4.420 nan 0.000 0.218 57 P C 1.249 178.710 177.300 0.268 0.000 1.149 57 P CA 1.137 64.440 63.100 0.338 0.000 0.817 57 P CB 0.180 32.012 31.700 0.219 0.000 0.785 58 E N -1.329 118.978 120.200 0.178 0.000 2.153 58 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 58 E C 1.926 178.560 176.600 0.057 0.000 0.988 58 E CA 0.934 57.402 56.400 0.112 0.000 0.811 58 E CB -1.578 28.180 29.700 0.097 0.000 0.746 58 E HN 0.354 nan 8.360 nan 0.000 0.466 59 Y N 0.079 120.316 120.300 -0.104 0.000 2.097 59 Y HA -0.251 4.299 4.550 -0.001 0.000 0.282 59 Y C 1.647 177.312 175.900 -0.392 0.000 1.152 59 Y CA 1.778 59.679 58.100 -0.332 0.000 1.136 59 Y CB -0.406 37.709 38.460 -0.575 0.000 0.975 59 Y HN 0.046 nan 8.280 nan 0.000 0.498 60 W N 0.386 121.826 121.300 0.234 0.000 2.363 60 W HA -0.140 4.520 4.660 -0.001 0.000 0.296 60 W C 2.450 178.986 176.519 0.028 0.000 1.212 60 W CA 1.168 58.603 57.345 0.149 0.000 1.260 60 W CB -0.457 29.126 29.460 0.204 0.000 1.131 60 W HN 0.139 nan 8.180 nan 0.000 0.530 61 E N 1.125 121.436 120.200 0.186 0.000 2.028 61 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 61 E C 2.184 178.769 176.600 -0.025 0.000 0.988 61 E CA 1.579 58.037 56.400 0.096 0.000 0.799 61 E CB -0.368 29.382 29.700 0.083 0.000 0.755 61 E HN 0.126 nan 8.360 nan 0.000 0.447 62 R N 0.064 120.493 120.500 -0.119 0.000 2.081 62 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 62 R C 1.900 178.000 176.300 -0.334 0.000 1.131 62 R CA 1.595 57.570 56.100 -0.208 0.000 0.960 62 R CB -0.096 30.061 30.300 -0.238 0.000 0.856 62 R HN 0.144 nan 8.270 nan 0.000 0.436 63 E N -0.317 119.580 120.200 -0.505 0.000 2.152 63 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 63 E C 1.875 178.188 176.600 -0.478 0.000 0.983 63 E CA 1.327 57.280 56.400 -0.745 0.000 0.818 63 E CB -0.116 28.874 29.700 -1.184 0.000 0.758 63 E HN 0.367 nan 8.360 nan 0.000 0.467 64 T N 1.585 116.072 114.554 -0.112 0.000 2.737 64 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 64 T C 1.744 176.407 174.700 -0.063 0.000 1.038 64 T CA 0.938 63.092 62.100 0.089 0.000 1.144 64 T CB -0.001 69.004 68.868 0.229 0.000 0.866 64 T HN 0.013 nan 8.240 nan 0.000 0.434 65 Q N 1.176 120.923 119.800 -0.088 0.000 2.096 65 Q HA -0.037 4.303 4.340 -0.001 0.000 0.204 65 Q C 2.198 178.097 176.000 -0.168 0.000 0.982 65 Q CA 1.399 57.141 55.803 -0.101 0.000 0.850 65 Q CB -0.416 28.270 28.738 -0.086 0.000 0.901 65 Q HN 0.502 nan 8.270 nan 0.000 0.422 66 K N 0.018 120.278 120.400 -0.234 0.000 2.057 66 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 66 K C 1.933 178.371 176.600 -0.271 0.000 1.050 66 K CA 1.138 57.270 56.287 -0.258 0.000 0.935 66 K CB -0.064 32.237 32.500 -0.331 0.000 0.715 66 K HN 0.134 nan 8.250 nan 0.000 0.439 67 A N 1.421 124.035 122.820 -0.342 0.000 1.933 67 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 67 A C 1.910 179.173 177.584 -0.535 0.000 1.175 67 A CA 1.625 53.394 52.037 -0.447 0.000 0.628 67 A CB -0.315 18.221 19.000 -0.773 0.000 0.814 67 A HN 0.313 nan 8.150 nan 0.000 0.444 68 K N -0.870 119.286 120.400 -0.407 0.000 2.097 68 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 68 K C 2.126 178.603 176.600 -0.206 0.000 1.050 68 K CA 0.937 57.085 56.287 -0.231 0.000 0.938 68 K CB -0.359 32.095 32.500 -0.076 0.000 0.718 68 K HN 0.464 nan 8.250 nan 0.000 0.442 69 G N 1.400 110.085 108.800 -0.192 0.000 2.402 69 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 69 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 69 G C 1.304 176.087 174.900 -0.195 0.000 1.162 69 G CA 0.689 45.690 45.100 -0.164 0.000 0.777 69 G HN 0.186 nan 8.290 nan 0.000 0.539 70 N N 0.579 119.153 118.700 -0.211 0.000 2.104 70 N HA -0.101 4.639 4.740 -0.001 0.000 0.190 70 N C 2.021 177.326 175.510 -0.341 0.000 1.024 70 N CA 1.278 54.238 53.050 -0.150 0.000 0.853 70 N CB -0.437 38.068 38.487 0.031 0.000 1.008 70 N HN 0.611 nan 8.380 nan 0.000 0.424 71 E N 0.441 120.203 120.200 -0.731 0.000 2.085 71 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 71 E C 1.419 177.815 176.600 -0.339 0.000 0.994 71 E CA 1.075 56.893 56.400 -0.970 0.000 0.801 71 E CB 0.158 29.526 29.700 -0.554 0.000 0.743 71 E HN 0.213 nan 8.360 nan 0.000 0.453 72 Q N 0.313 119.983 119.800 -0.216 0.000 2.084 72 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 72 Q C 2.385 178.312 176.000 -0.120 0.000 0.978 72 Q CA 1.345 57.076 55.803 -0.121 0.000 0.844 72 Q CB -0.486 28.192 28.738 -0.100 0.000 0.898 72 Q HN 0.181 nan 8.270 nan 0.000 0.426 73 S N 0.470 116.064 115.700 -0.176 0.000 2.359 73 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 73 S C 1.659 176.093 174.600 -0.276 0.000 1.035 73 S CA 1.115 59.168 58.200 -0.245 0.000 1.018 73 S CB -0.318 62.669 63.200 -0.355 0.000 0.876 73 S HN 0.296 nan 8.310 nan 0.000 0.448 74 F N 1.403 121.323 119.950 -0.049 0.000 2.325 74 F HA 0.099 4.625 4.527 -0.001 0.000 0.299 74 F C 2.411 178.231 175.800 0.032 0.000 1.090 74 F CA 0.638 58.665 58.000 0.045 0.000 1.392 74 F CB -0.285 38.803 39.000 0.147 0.000 1.053 74 F HN 0.068 nan 8.300 nan 0.000 0.521 75 R N 0.279 120.851 120.500 0.121 0.000 2.081 75 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 75 R C 2.083 178.402 176.300 0.030 0.000 1.131 75 R CA 1.521 57.671 56.100 0.083 0.000 0.960 75 R CB -0.539 29.784 30.300 0.038 0.000 0.856 75 R HN 0.159 nan 8.270 nan 0.000 0.436 76 V N 1.672 121.572 119.914 -0.023 0.000 2.343 76 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 76 V C 1.667 177.708 176.094 -0.087 0.000 1.051 76 V CA 2.022 64.286 62.300 -0.060 0.000 1.036 76 V CB -0.477 31.296 31.823 -0.083 0.000 0.654 76 V HN 0.371 nan 8.190 nan 0.000 0.451 77 D N 0.171 120.524 120.400 -0.079 0.000 2.104 77 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 77 D C 2.140 178.376 176.300 -0.107 0.000 0.994 77 D CA 1.322 55.259 54.000 -0.104 0.000 0.830 77 D CB -0.355 40.445 40.800 -0.001 0.000 0.959 77 D HN 0.329 nan 8.370 nan 0.000 0.452 78 L N 0.216 121.450 121.223 0.018 0.000 2.042 78 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 78 L C 2.669 179.515 176.870 -0.040 0.000 1.076 78 L CA 1.186 56.055 54.840 0.049 0.000 0.749 78 L CB -0.277 41.867 42.059 0.143 0.000 0.893 78 L HN -0.018 nan 8.230 nan 0.000 0.432 79 R N -0.628 119.840 120.500 -0.054 0.000 2.073 79 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 79 R C 2.319 178.515 176.300 -0.173 0.000 1.134 79 R CA 2.012 58.065 56.100 -0.078 0.000 0.952 79 R CB -0.297 29.968 30.300 -0.059 0.000 0.850 79 R HN 0.278 nan 8.270 nan 0.000 0.433 80 T N 1.518 115.915 114.554 -0.261 0.000 2.720 80 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 80 T C 1.740 176.019 174.700 -0.702 0.000 1.037 80 T CA 1.268 63.081 62.100 -0.478 0.000 1.144 80 T CB -0.119 68.423 68.868 -0.544 0.000 0.864 80 T HN 0.181 nan 8.240 nan 0.000 0.444 81 L N 0.347 121.220 121.223 -0.583 0.000 2.141 81 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 81 L C 2.498 179.235 176.870 -0.221 0.000 1.094 81 L CA 0.767 55.283 54.840 -0.540 0.000 0.763 81 L CB -0.559 40.995 42.059 -0.842 0.000 0.908 81 L HN 0.273 nan 8.230 nan 0.000 0.437 82 L N -0.246 120.868 121.223 -0.181 0.000 2.079 82 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 82 L C 2.535 179.393 176.870 -0.019 0.000 1.081 82 L CA 1.635 56.428 54.840 -0.078 0.000 0.752 82 L CB -0.887 41.136 42.059 -0.060 0.000 0.896 82 L HN 0.344 nan 8.230 nan 0.000 0.433 83 G N -1.539 107.214 108.800 -0.079 0.000 2.394 83 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.214 83 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.214 83 G C 1.305 176.252 174.900 0.077 0.000 1.176 83 G CA 0.155 45.245 45.100 -0.016 0.000 0.786 83 G HN 0.193 nan 8.290 nan 0.000 0.533 84 Y N 0.099 120.315 120.300 -0.141 0.000 2.165 84 Y HA -0.071 4.478 4.550 -0.001 0.000 0.286 84 Y C 2.249 177.961 175.900 -0.312 0.000 1.155 84 Y CA 0.257 58.194 58.100 -0.271 0.000 1.164 84 Y CB -0.850 37.358 38.460 -0.420 0.000 0.978 84 Y HN 0.318 nan 8.280 nan 0.000 0.513 85 Y N -0.446 119.917 120.300 0.104 0.000 2.466 85 Y HA 0.105 4.654 4.550 -0.001 0.000 0.272 85 Y C 0.915 176.851 175.900 0.059 0.000 1.169 85 Y CA 0.002 58.153 58.100 0.084 0.000 1.285 85 Y CB -0.309 38.218 38.460 0.112 0.000 1.078 85 Y HN 0.072 nan 8.280 nan 0.000 0.523 86 N N 1.615 120.404 118.700 0.148 0.000 2.727 86 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 86 N C -1.018 174.556 175.510 0.107 0.000 1.040 86 N CA 0.576 53.686 53.050 0.100 0.000 0.712 86 N CB -0.985 37.552 38.487 0.083 0.000 0.912 86 N HN 0.507 nan 8.380 nan 0.000 0.545 87 Q N -0.537 119.323 119.800 0.099 0.000 2.241 87 Q HA 0.537 4.877 4.340 -0.001 0.000 0.262 87 Q C 0.257 176.308 176.000 0.084 0.000 1.014 87 Q CA -0.746 55.114 55.803 0.094 0.000 0.885 87 Q CB 1.346 30.119 28.738 0.059 0.000 1.311 87 Q HN 0.410 nan 8.270 nan 0.000 0.461 88 S N 0.119 115.885 115.700 0.110 0.000 2.603 88 S HA 0.107 4.576 4.470 -0.001 0.000 0.268 88 S C 0.488 175.155 174.600 0.112 0.000 1.317 88 S CA -0.392 57.865 58.200 0.095 0.000 1.012 88 S CB 0.662 63.914 63.200 0.087 0.000 0.926 88 S HN 0.567 nan 8.310 nan 0.000 0.539 89 K N 1.888 122.336 120.400 0.081 0.000 2.505 89 K HA 0.075 4.394 4.320 -0.001 0.000 0.192 89 K C 1.277 177.927 176.600 0.083 0.000 1.025 89 K CA 0.574 56.909 56.287 0.080 0.000 1.086 89 K CB -0.192 32.339 32.500 0.051 0.000 0.840 89 K HN 0.804 nan 8.250 nan 0.000 0.514 90 G N 0.491 109.340 108.800 0.082 0.000 3.192 90 G HA2 0.110 4.069 3.960 -0.001 0.000 0.239 90 G HA3 0.110 4.069 3.960 -0.001 0.000 0.239 90 G C 0.372 175.297 174.900 0.041 0.000 1.084 90 G CA -0.217 44.916 45.100 0.056 0.000 0.784 90 G HN 0.202 nan 8.290 nan 0.000 0.540 91 G N -0.085 108.755 108.800 0.067 0.000 2.434 91 G HA2 0.443 4.403 3.960 -0.001 0.000 0.330 91 G HA3 0.443 4.403 3.960 -0.001 0.000 0.330 91 G C -0.428 174.367 174.900 -0.176 0.000 1.155 91 G CA -0.211 44.853 45.100 -0.060 0.000 0.917 91 G HN 0.160 nan 8.290 nan 0.000 0.493 92 S N -0.062 115.460 115.700 -0.296 0.000 2.562 92 S HA 0.531 5.001 4.470 -0.001 0.000 0.275 92 S C -0.468 173.787 174.600 -0.576 0.000 1.281 92 S CA -0.657 57.393 58.200 -0.251 0.000 1.045 92 S CB 0.253 63.366 63.200 -0.146 0.000 0.962 92 S HN 0.569 nan 8.310 nan 0.000 0.503 93 H N 1.419 120.483 119.070 -0.011 0.000 2.928 93 H HA 0.463 5.018 4.556 -0.001 0.000 0.371 93 H C -0.838 174.472 175.328 -0.030 0.000 1.186 93 H CA -0.602 55.404 56.048 -0.071 0.000 1.134 93 H CB 1.904 31.670 29.762 0.007 0.000 1.824 93 H HN 0.551 nan 8.280 nan 0.000 0.554 94 T N 2.341 116.901 114.554 0.011 0.000 2.861 94 T HA 0.508 4.858 4.350 -0.001 0.000 0.287 94 T C 0.284 175.059 174.700 0.125 0.000 1.003 94 T CA -0.602 61.527 62.100 0.048 0.000 0.977 94 T CB 1.298 70.158 68.868 -0.015 0.000 0.996 94 T HN 0.294 nan 8.240 nan 0.000 0.448 95 I N 2.625 123.308 120.570 0.188 0.000 2.433 95 I HA 0.424 4.593 4.170 -0.001 0.000 0.292 95 I C -0.262 175.915 176.117 0.102 0.000 1.001 95 I CA -0.745 60.705 61.300 0.249 0.000 1.119 95 I CB 2.010 40.225 38.000 0.360 0.000 1.289 95 I HN 0.452 nan 8.210 nan 0.000 0.438 96 Q N 4.541 124.410 119.800 0.114 0.000 2.375 96 Q HA 0.731 5.071 4.340 -0.001 0.000 0.271 96 Q C -1.523 174.480 176.000 0.005 0.000 1.074 96 Q CA -0.750 55.072 55.803 0.032 0.000 0.808 96 Q CB 3.593 32.381 28.738 0.084 0.000 1.327 96 Q HN 0.369 nan 8.270 nan 0.000 0.441 97 V N 2.413 122.268 119.914 -0.097 0.000 2.686 97 V HA 0.495 4.614 4.120 -0.001 0.000 0.306 97 V C -1.278 174.785 176.094 -0.052 0.000 1.065 97 V CA -0.800 61.407 62.300 -0.155 0.000 0.894 97 V CB 1.968 33.567 31.823 -0.374 0.000 1.004 97 V HN 0.657 nan 8.190 nan 0.000 0.424 98 I N 3.571 124.141 120.570 -0.001 0.000 2.406 98 I HA 0.827 4.996 4.170 -0.001 0.000 0.290 98 I C -0.292 175.895 176.117 0.116 0.000 0.999 98 I CA 0.262 61.525 61.300 -0.063 0.000 1.124 98 I CB 1.763 39.708 38.000 -0.092 0.000 1.289 98 I HN 0.638 nan 8.210 nan 0.000 0.441 99 S N 4.511 120.294 115.700 0.138 0.000 2.540 99 S HA 0.987 5.456 4.470 -0.001 0.000 0.275 99 S C -0.558 174.143 174.600 0.168 0.000 1.123 99 S CA 0.214 58.528 58.200 0.190 0.000 0.907 99 S CB 1.195 64.490 63.200 0.158 0.000 1.081 99 S HN 1.359 nan 8.310 nan 0.000 0.476 100 G N 1.065 109.747 108.800 -0.196 0.000 2.323 100 G HA2 0.477 4.437 3.960 -0.001 0.000 0.291 100 G HA3 0.477 4.437 3.960 -0.001 0.000 0.291 100 G C -0.961 173.506 174.900 -0.721 0.000 1.278 100 G CA 0.106 45.061 45.100 -0.241 0.000 0.860 100 G HN 1.801 nan 8.290 nan 0.000 0.504 101 c N -1.549 116.870 118.600 -0.301 0.000 3.288 101 c HA 0.927 5.497 4.570 -0.001 0.000 0.318 101 c C -0.845 173.285 174.090 0.066 0.000 1.356 101 c CA -0.865 55.353 56.329 -0.184 0.000 1.359 101 c CB 1.487 43.928 42.510 -0.114 0.000 1.688 101 c HN 1.172 nan 8.230 nan 0.000 0.467 102 E N 0.742 121.010 120.200 0.112 0.000 2.293 102 E HA 0.727 5.076 4.350 -0.001 0.000 0.270 102 E C -1.032 175.616 176.600 0.080 0.000 0.879 102 E CA -0.538 55.943 56.400 0.135 0.000 0.756 102 E CB 2.368 32.169 29.700 0.169 0.000 1.208 102 E HN 1.159 nan 8.360 nan 0.000 0.428 103 V N 0.516 120.476 119.914 0.077 0.000 3.001 103 V HA 0.878 4.997 4.120 -0.001 0.000 0.314 103 V C 0.395 176.515 176.094 0.044 0.000 1.099 103 V CA -0.372 61.960 62.300 0.053 0.000 0.989 103 V CB 1.338 33.193 31.823 0.052 0.000 1.040 103 V HN 0.709 nan 8.190 nan 0.000 0.434 104 G N 0.730 109.546 108.800 0.026 0.000 2.535 104 G HA2 0.400 4.360 3.960 -0.001 0.000 0.282 104 G HA3 0.400 4.360 3.960 -0.001 0.000 0.282 104 G C 0.800 175.720 174.900 0.034 0.000 1.350 104 G CA 0.155 45.261 45.100 0.011 0.000 1.039 104 G HN 0.965 nan 8.290 nan 0.000 0.509 105 S N 0.257 115.969 115.700 0.020 0.000 2.400 105 S HA -0.149 4.320 4.470 -0.001 0.000 0.232 105 S C 1.862 176.488 174.600 0.042 0.000 1.025 105 S CA 1.745 59.973 58.200 0.048 0.000 0.993 105 S CB -0.205 63.009 63.200 0.022 0.000 0.808 105 S HN 0.788 nan 8.310 nan 0.000 0.478 106 D N 0.058 120.471 120.400 0.021 0.000 2.349 106 D HA 0.175 4.814 4.640 -0.001 0.000 0.224 106 D C 1.204 177.507 176.300 0.004 0.000 1.029 106 D CA 0.749 54.754 54.000 0.008 0.000 0.879 106 D CB -0.699 40.101 40.800 -0.000 0.000 0.906 106 D HN 0.373 nan 8.370 nan 0.000 0.528 107 G N 0.330 109.141 108.800 0.018 0.000 2.143 107 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.249 107 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.249 107 G C 0.176 175.075 174.900 -0.003 0.000 0.981 107 G CA -0.047 45.058 45.100 0.008 0.000 0.665 107 G HN 0.460 nan 8.290 nan 0.000 0.528 108 R N -0.668 119.833 120.500 0.000 0.000 2.457 108 R HA 0.575 4.914 4.340 -0.001 0.000 0.284 108 R C 0.408 176.708 176.300 0.001 0.000 1.024 108 R CA -0.999 55.098 56.100 -0.006 0.000 1.025 108 R CB 1.248 31.544 30.300 -0.008 0.000 1.063 108 R HN 0.213 nan 8.270 nan 0.000 0.493 109 L N 3.010 124.230 121.223 -0.005 0.000 2.540 109 L HA -0.059 4.280 4.340 -0.001 0.000 0.276 109 L C 0.415 177.291 176.870 0.011 0.000 1.212 109 L CA 0.899 55.739 54.840 0.001 0.000 0.893 109 L CB 0.315 42.367 42.059 -0.012 0.000 1.138 109 L HN 0.684 nan 8.230 nan 0.000 0.491 110 L N 4.397 125.635 121.223 0.025 0.000 2.349 110 L HA 0.299 4.639 4.340 -0.001 0.000 0.200 110 L C 0.439 177.336 176.870 0.046 0.000 1.064 110 L CA 0.085 54.944 54.840 0.031 0.000 0.821 110 L CB 0.003 42.083 42.059 0.035 0.000 1.027 110 L HN 0.813 nan 8.230 nan 0.000 0.476 111 R N -1.058 119.484 120.500 0.070 0.000 2.687 111 R HA 0.552 4.891 4.340 -0.001 0.000 0.265 111 R C -1.096 175.266 176.300 0.104 0.000 1.048 111 R CA -0.581 55.578 56.100 0.097 0.000 0.884 111 R CB 0.710 31.090 30.300 0.135 0.000 1.258 111 R HN -0.089 nan 8.270 nan 0.000 0.469 112 G N 1.154 109.992 108.800 0.064 0.000 2.473 112 G HA2 0.756 4.716 3.960 -0.001 0.000 0.321 112 G HA3 0.756 4.716 3.960 -0.001 0.000 0.321 112 G C -1.608 173.312 174.900 0.032 0.000 1.200 112 G CA -0.881 44.171 45.100 -0.080 0.000 0.963 112 G HN 0.676 nan 8.290 nan 0.000 0.483 113 Y N -2.012 118.347 120.300 0.097 0.000 2.624 113 Y HA 0.788 5.337 4.550 -0.001 0.000 0.334 113 Y C -0.844 175.148 175.900 0.152 0.000 1.155 113 Y CA -1.441 56.721 58.100 0.103 0.000 1.046 113 Y CB 1.741 40.253 38.460 0.086 0.000 1.316 113 Y HN 0.624 nan 8.280 nan 0.000 0.457 114 Q N 1.667 121.690 119.800 0.372 0.000 2.380 114 Q HA 0.433 4.773 4.340 -0.001 0.000 0.245 114 Q C -2.182 174.098 176.000 0.466 0.000 0.893 114 Q CA -0.463 55.567 55.803 0.379 0.000 0.922 114 Q CB 2.066 31.023 28.738 0.366 0.000 1.432 114 Q HN 0.875 nan 8.270 nan 0.000 0.434 115 Q N 2.032 122.077 119.800 0.408 0.000 2.347 115 Q HA 0.514 4.854 4.340 -0.001 0.000 0.271 115 Q C -1.728 174.538 176.000 0.442 0.000 1.064 115 Q CA -0.484 55.581 55.803 0.438 0.000 0.800 115 Q CB 2.251 31.166 28.738 0.295 0.000 1.304 115 Q HN 0.470 nan 8.270 nan 0.000 0.438 116 Y N 0.336 120.855 120.300 0.364 0.000 2.420 116 Y HA 0.805 5.354 4.550 -0.001 0.000 0.334 116 Y C -0.188 175.919 175.900 0.345 0.000 1.094 116 Y CA -0.828 57.494 58.100 0.370 0.000 1.126 116 Y CB 2.015 40.753 38.460 0.463 0.000 1.217 116 Y HN 0.662 nan 8.280 nan 0.000 0.462 117 A N 2.253 125.342 122.820 0.449 0.000 2.414 117 A HA 0.664 4.983 4.320 -0.001 0.000 0.306 117 A C -2.375 175.422 177.584 0.356 0.000 1.054 117 A CA -0.655 51.598 52.037 0.359 0.000 0.724 117 A CB 1.040 20.178 19.000 0.230 0.000 1.267 117 A HN 0.616 nan 8.150 nan 0.000 0.418 118 Y N 1.390 121.788 120.300 0.163 0.000 2.350 118 Y HA 0.436 4.986 4.550 -0.001 0.000 0.338 118 Y C -0.193 175.723 175.900 0.027 0.000 0.961 118 Y CA -1.002 57.124 58.100 0.044 0.000 1.100 118 Y CB 1.169 39.596 38.460 -0.055 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 3.949 124.066 120.400 -0.473 0.000 2.737 119 D HA -0.147 4.493 4.640 -0.001 0.000 0.233 119 D C 0.609 176.824 176.300 -0.143 0.000 1.155 119 D CA 2.075 55.848 54.000 -0.379 0.000 0.667 119 D CB -1.066 39.409 40.800 -0.543 0.000 1.060 119 D HN 1.275 nan 8.370 nan 0.000 0.427 123 Y N 2.304 122.734 120.300 0.217 0.000 2.808 123 Y HA 0.572 5.121 4.550 -0.001 0.000 0.244 123 Y C -0.296 175.677 175.900 0.121 0.000 1.033 123 Y CA 0.308 58.527 58.100 0.198 0.000 1.415 123 Y CB 0.711 39.322 38.460 0.251 0.000 1.420 123 Y HN 0.492 nan 8.280 nan 0.000 0.484 124 I N 0.655 121.345 120.570 0.200 0.000 2.802 124 I HA 0.675 4.844 4.170 -0.001 0.000 0.298 124 I C -1.777 174.573 176.117 0.389 0.000 1.176 124 I CA -1.031 60.327 61.300 0.096 0.000 1.025 124 I CB 2.142 40.039 38.000 -0.172 0.000 1.243 124 I HN 0.215 nan 8.210 nan 0.000 0.424 125 A N 5.751 128.829 122.820 0.430 0.000 2.549 125 A HA 0.650 4.969 4.320 -0.001 0.000 0.297 125 A C -1.835 176.061 177.584 0.521 0.000 1.061 125 A CA -0.514 51.819 52.037 0.494 0.000 0.690 125 A CB 1.647 20.836 19.000 0.315 0.000 1.287 125 A HN 0.632 nan 8.150 nan 0.000 0.402 126 L N 1.805 123.277 121.223 0.416 0.000 2.380 126 L HA 0.334 4.674 4.340 -0.001 0.000 0.273 126 L C 0.077 176.957 176.870 0.017 0.000 1.138 126 L CA -0.050 54.782 54.840 -0.013 0.000 0.832 126 L CB 0.305 42.233 42.059 -0.219 0.000 1.124 126 L HN 0.713 nan 8.230 nan 0.000 0.454 127 N N 2.624 121.285 118.700 -0.066 0.000 2.424 127 N HA 0.044 4.784 4.740 -0.001 0.000 0.257 127 N C 0.744 176.243 175.510 -0.019 0.000 1.250 127 N CA -0.152 52.891 53.050 -0.011 0.000 0.946 127 N CB 0.753 39.228 38.487 -0.019 0.000 1.175 127 N HN 0.622 nan 8.380 nan 0.000 0.477 128 E N 0.041 120.249 120.200 0.013 0.000 2.160 128 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 128 E C 0.668 177.265 176.600 -0.005 0.000 0.991 128 E CA 1.450 57.862 56.400 0.021 0.000 0.810 128 E CB -0.124 29.592 29.700 0.028 0.000 0.742 128 E HN 0.625 nan 8.360 nan 0.000 0.466 129 D N 1.332 121.718 120.400 -0.024 0.000 2.351 129 D HA -0.175 4.465 4.640 -0.001 0.000 0.216 129 D C 0.860 177.124 176.300 -0.059 0.000 0.968 129 D CA 0.487 54.467 54.000 -0.034 0.000 0.899 129 D CB -0.251 40.530 40.800 -0.033 0.000 0.907 129 D HN 0.261 nan 8.370 nan 0.000 0.514 130 L N -1.939 119.228 121.223 -0.093 0.000 4.232 130 L HA -0.307 4.033 4.340 -0.001 0.000 0.415 130 L C 0.876 177.638 176.870 -0.180 0.000 1.168 130 L CA 1.016 55.773 54.840 -0.139 0.000 0.966 130 L CB -1.754 40.258 42.059 -0.078 0.000 2.052 130 L HN 0.231 nan 8.230 nan 0.000 0.887 131 K N -0.875 119.417 120.400 -0.180 0.000 2.474 131 K HA 0.178 4.498 4.320 -0.001 0.000 0.204 131 K C 0.817 177.299 176.600 -0.198 0.000 1.220 131 K CA 0.989 57.185 56.287 -0.152 0.000 0.966 131 K CB 1.087 33.545 32.500 -0.070 0.000 1.049 131 K HN 0.496 nan 8.250 nan 0.000 0.554 132 T N -2.073 112.332 114.554 -0.247 0.000 2.883 132 T HA 0.549 4.899 4.350 -0.001 0.000 0.296 132 T C -1.389 173.133 174.700 -0.297 0.000 1.117 132 T CA -0.935 61.051 62.100 -0.190 0.000 1.006 132 T CB 1.199 70.060 68.868 -0.012 0.000 1.191 132 T HN 0.085 nan 8.240 nan 0.000 0.508 133 W N 0.539 121.901 121.300 0.104 0.000 2.647 133 W HA 0.612 5.271 4.660 -0.001 0.000 0.353 133 W C -0.290 176.260 176.519 0.052 0.000 1.080 133 W CA -0.736 56.677 57.345 0.113 0.000 1.208 133 W CB 1.627 31.184 29.460 0.161 0.000 1.396 133 W HN 0.782 nan 8.180 nan 0.000 0.573 134 T N 0.950 115.677 114.554 0.289 0.000 2.786 134 T HA 0.705 5.055 4.350 -0.001 0.000 0.283 134 T C -0.393 174.355 174.700 0.079 0.000 0.992 134 T CA -0.722 61.462 62.100 0.140 0.000 0.954 134 T CB 1.223 70.156 68.868 0.109 0.000 0.934 134 T HN 0.564 nan 8.240 nan 0.000 0.440 135 A N 1.997 124.798 122.820 -0.031 0.000 2.301 135 A HA 0.764 5.084 4.320 -0.001 0.000 0.312 135 A C 1.315 178.829 177.584 -0.118 0.000 1.182 135 A CA -0.580 51.357 52.037 -0.166 0.000 0.826 135 A CB 0.452 19.284 19.000 -0.280 0.000 1.134 135 A HN 1.065 nan 8.150 nan 0.000 0.501 136 A N 1.864 124.609 122.820 -0.126 0.000 2.072 136 A HA 0.359 4.679 4.320 -0.001 0.000 0.216 136 A C 0.581 178.145 177.584 -0.033 0.000 1.156 136 A CA 1.516 53.533 52.037 -0.034 0.000 0.701 136 A CB -0.316 18.709 19.000 0.041 0.000 0.816 136 A HN 0.951 nan 8.150 nan 0.000 0.458 137 D N -4.288 116.053 120.400 -0.099 0.000 2.759 137 D HA 0.287 4.926 4.640 -0.001 0.000 0.321 137 D C 0.439 176.642 176.300 -0.162 0.000 1.267 137 D CA -0.659 53.303 54.000 -0.065 0.000 0.933 137 D CB -0.107 40.728 40.800 0.058 0.000 1.431 137 D HN -0.119 nan 8.370 nan 0.000 0.504 138 M N -0.102 119.412 119.600 -0.144 0.000 2.296 138 M HA 0.029 4.509 4.480 -0.001 0.000 0.265 138 M C 1.855 177.952 176.300 -0.339 0.000 1.064 138 M CA 1.649 56.821 55.300 -0.214 0.000 1.109 138 M CB -0.251 32.254 32.600 -0.158 0.000 1.396 138 M HN 0.618 nan 8.290 nan 0.000 0.430 139 A N 0.337 122.932 122.820 -0.375 0.000 1.873 139 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 139 A C 2.297 179.579 177.584 -0.504 0.000 1.186 139 A CA 1.815 53.541 52.037 -0.518 0.000 0.616 139 A CB -0.978 17.608 19.000 -0.689 0.000 0.823 139 A HN 0.485 nan 8.150 nan 0.000 0.442 140 A N -0.898 121.556 122.820 -0.610 0.000 2.076 140 A HA -0.036 4.284 4.320 -0.001 0.000 0.220 140 A C 2.028 179.201 177.584 -0.684 0.000 1.160 140 A CA 1.662 53.096 52.037 -1.004 0.000 0.653 140 A CB -0.496 17.808 19.000 -1.160 0.000 0.801 140 A HN 0.575 nan 8.150 nan 0.000 0.455 141 L N -0.252 120.641 121.223 -0.549 0.000 2.217 141 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 141 L C 2.086 178.561 176.870 -0.658 0.000 1.107 141 L CA 1.345 55.842 54.840 -0.572 0.000 0.783 141 L CB -0.410 41.382 42.059 -0.444 0.000 0.919 141 L HN 0.447 nan 8.230 nan 0.000 0.442 142 I N -1.401 118.816 120.570 -0.588 0.000 2.202 142 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 142 I C 2.176 178.009 176.117 -0.474 0.000 1.091 142 I CA 1.558 62.538 61.300 -0.532 0.000 1.368 142 I CB -0.780 36.706 38.000 -0.857 0.000 1.058 142 I HN 0.183 nan 8.210 nan 0.000 0.410 143 T N 0.651 114.870 114.554 -0.558 0.000 2.708 143 T HA -0.243 4.107 4.350 -0.001 0.000 0.266 143 T C 1.927 176.084 174.700 -0.905 0.000 1.037 143 T CA 1.595 63.235 62.100 -0.768 0.000 1.146 143 T CB -0.230 68.101 68.868 -0.896 0.000 0.865 143 T HN 0.290 nan 8.240 nan 0.000 0.435 144 K N 0.068 120.030 120.400 -0.730 0.000 2.044 144 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 144 K C 2.238 178.721 176.600 -0.195 0.000 1.049 144 K CA 1.675 57.679 56.287 -0.470 0.000 0.927 144 K CB -0.169 32.108 32.500 -0.371 0.000 0.713 144 K HN 0.383 nan 8.250 nan 0.000 0.443 145 H N 0.663 119.621 119.070 -0.187 0.000 2.353 145 H HA -0.051 4.504 4.556 -0.001 0.000 0.300 145 H C 1.995 177.287 175.328 -0.061 0.000 1.090 145 H CA 1.384 57.375 56.048 -0.096 0.000 1.327 145 H CB -0.051 29.642 29.762 -0.116 0.000 1.383 145 H HN 0.267 nan 8.280 nan 0.000 0.508 146 K N -0.332 120.068 120.400 -0.001 0.000 2.026 146 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 146 K C 2.190 178.900 176.600 0.183 0.000 1.048 146 K CA 1.244 57.555 56.287 0.040 0.000 0.929 146 K CB -0.138 32.342 32.500 -0.033 0.000 0.713 146 K HN 0.250 nan 8.250 nan 0.000 0.439 147 W N 1.851 123.079 121.300 -0.120 0.000 2.363 147 W HA -0.107 4.552 4.660 -0.001 0.000 0.296 147 W C 1.838 178.383 176.519 0.043 0.000 1.212 147 W CA 0.730 57.999 57.345 -0.126 0.000 1.260 147 W CB -0.739 28.447 29.460 -0.457 0.000 1.131 147 W HN 0.247 nan 8.180 nan 0.000 0.530 148 E N -0.373 120.012 120.200 0.309 0.000 2.106 148 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 148 E C 1.949 178.656 176.600 0.178 0.000 0.984 148 E CA 1.310 57.874 56.400 0.273 0.000 0.806 148 E CB -0.200 29.650 29.700 0.251 0.000 0.750 148 E HN 0.221 nan 8.360 nan 0.000 0.458 149 Q N -0.475 119.410 119.800 0.142 0.000 2.369 149 Q HA 0.034 4.373 4.340 -0.001 0.000 0.206 149 Q C 1.430 177.482 176.000 0.087 0.000 0.963 149 Q CA 1.099 56.956 55.803 0.090 0.000 0.894 149 Q CB 0.346 29.120 28.738 0.060 0.000 0.965 149 Q HN 0.196 nan 8.270 nan 0.000 0.475 150 A N -0.630 122.258 122.820 0.114 0.000 2.308 150 A HA 0.440 4.760 4.320 -0.001 0.000 0.217 150 A C 1.270 178.897 177.584 0.072 0.000 1.216 150 A CA 0.413 52.500 52.037 0.084 0.000 0.864 150 A CB -0.225 18.828 19.000 0.089 0.000 0.902 150 A HN 0.314 nan 8.150 nan 0.000 0.499 151 G N 0.053 108.915 108.800 0.104 0.000 2.246 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.273 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.273 151 G C 0.565 175.520 174.900 0.091 0.000 1.055 151 G CA 0.592 45.750 45.100 0.097 0.000 0.851 151 G HN 0.363 nan 8.290 nan 0.000 0.500 152 E N -0.254 120.018 120.200 0.120 0.000 2.107 152 E HA 0.020 4.370 4.350 -0.001 0.000 0.191 152 E C 2.796 179.520 176.600 0.206 0.000 0.982 152 E CA 1.312 57.740 56.400 0.047 0.000 0.809 152 E CB -0.443 29.112 29.700 -0.241 0.000 0.756 152 E HN 0.849 nan 8.360 nan 0.000 0.459 153 A N 1.104 124.137 122.820 0.355 0.000 1.969 153 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 153 A C 2.092 179.689 177.584 0.022 0.000 1.169 153 A CA 1.250 53.362 52.037 0.125 0.000 0.635 153 A CB -0.290 18.661 19.000 -0.081 0.000 0.810 153 A HN 0.148 nan 8.150 nan 0.000 0.445 154 E N -0.182 120.050 120.200 0.054 0.000 2.106 154 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 154 E C 2.257 178.875 176.600 0.030 0.000 0.984 154 E CA 0.989 57.406 56.400 0.028 0.000 0.806 154 E CB -0.127 29.594 29.700 0.036 0.000 0.750 154 E HN 0.634 nan 8.360 nan 0.000 0.458 155 R N 0.223 120.745 120.500 0.037 0.000 2.075 155 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 155 R C 2.523 178.855 176.300 0.053 0.000 1.126 155 R CA 1.005 57.122 56.100 0.029 0.000 0.963 155 R CB -0.255 30.044 30.300 -0.003 0.000 0.858 155 R HN 0.137 nan 8.270 nan 0.000 0.435 156 L N 1.339 122.595 121.223 0.054 0.000 2.056 156 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 156 L C 2.377 179.310 176.870 0.105 0.000 1.078 156 L CA 1.782 56.674 54.840 0.088 0.000 0.749 156 L CB -0.709 41.404 42.059 0.089 0.000 0.901 156 L HN 0.138 nan 8.230 nan 0.000 0.433 157 R N -0.597 119.923 120.500 0.033 0.000 2.091 157 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 157 R C 2.170 178.490 176.300 0.033 0.000 1.136 157 R CA 1.535 57.641 56.100 0.011 0.000 0.959 157 R CB -0.379 29.909 30.300 -0.020 0.000 0.856 157 R HN 0.491 nan 8.270 nan 0.000 0.437 158 A N -0.040 122.810 122.820 0.050 0.000 1.902 158 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 158 A C 2.019 179.649 177.584 0.076 0.000 1.181 158 A CA 1.481 53.548 52.037 0.050 0.000 0.623 158 A CB -0.896 18.136 19.000 0.053 0.000 0.818 158 A HN 0.651 nan 8.150 nan 0.000 0.443 159 Y N 0.552 120.853 120.300 0.002 0.000 2.114 159 Y HA -0.157 4.392 4.550 -0.001 0.000 0.284 159 Y C 1.948 177.861 175.900 0.021 0.000 1.143 159 Y CA 1.906 60.014 58.100 0.014 0.000 1.135 159 Y CB -0.400 38.062 38.460 0.002 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.107 121.298 121.223 -0.054 0.000 2.012 160 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 160 L C 2.352 179.129 176.870 -0.156 0.000 1.073 160 L CA 2.008 56.754 54.840 -0.157 0.000 0.748 160 L CB -0.571 41.478 42.059 -0.016 0.000 0.891 160 L HN 0.290 nan 8.230 nan 0.000 0.431 161 E N -0.538 119.611 120.200 -0.085 0.000 2.216 161 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 161 E C 1.832 178.388 176.600 -0.074 0.000 0.988 161 E CA 0.700 57.062 56.400 -0.065 0.000 0.834 161 E CB 0.045 29.724 29.700 -0.035 0.000 0.772 161 E HN 0.549 nan 8.360 nan 0.000 0.479 162 G N 0.258 109.008 108.800 -0.083 0.000 2.543 162 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.221 162 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.221 162 G C 1.400 176.252 174.900 -0.080 0.000 1.902 162 G CA 0.476 45.538 45.100 -0.063 0.000 0.838 162 G HN 0.048 nan 8.290 nan 0.000 0.650 163 T N 0.504 115.027 114.554 -0.051 0.000 2.649 163 T HA -0.296 4.054 4.350 -0.001 0.000 0.268 163 T C 2.292 176.986 174.700 -0.010 0.000 1.036 163 T CA 1.739 63.872 62.100 0.055 0.000 1.157 163 T CB -0.757 68.182 68.868 0.118 0.000 0.861 163 T HN 0.364 nan 8.240 nan 0.000 0.445 164 c N 0.861 119.205 118.600 -0.426 0.000 2.432 164 c HA -0.045 4.525 4.570 -0.001 0.000 0.277 164 c C 2.811 176.862 174.090 -0.064 0.000 1.249 164 c CA 0.672 56.807 56.329 -0.322 0.000 1.725 164 c CB -1.255 40.905 42.510 -0.583 0.000 2.028 164 c HN 0.412 nan 8.230 nan 0.000 0.477 165 V N 0.708 120.562 119.914 -0.100 0.000 2.295 165 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 165 V C 2.394 178.446 176.094 -0.070 0.000 1.049 165 V CA 2.453 64.718 62.300 -0.059 0.000 1.024 165 V CB -0.770 31.013 31.823 -0.066 0.000 0.648 165 V HN 0.603 nan 8.190 nan 0.000 0.447 166 E N -1.339 118.802 120.200 -0.099 0.000 2.106 166 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 166 E C 2.016 178.422 176.600 -0.323 0.000 0.984 166 E CA 1.610 57.888 56.400 -0.204 0.000 0.806 166 E CB -0.195 29.364 29.700 -0.235 0.000 0.750 166 E HN 0.717 nan 8.360 nan 0.000 0.458 167 W N 0.499 121.665 121.300 -0.223 0.000 2.453 167 W HA -0.044 4.615 4.660 -0.001 0.000 0.289 167 W C 2.101 178.234 176.519 -0.644 0.000 1.215 167 W CA 0.090 57.163 57.345 -0.453 0.000 1.297 167 W CB -0.243 29.042 29.460 -0.291 0.000 1.113 167 W HN 0.111 nan 8.180 nan 0.000 0.551 168 L N 1.099 122.296 121.223 -0.043 0.000 2.046 168 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 168 L C 2.258 179.086 176.870 -0.070 0.000 1.077 168 L CA 1.902 56.767 54.840 0.042 0.000 0.747 168 L CB -0.758 41.361 42.059 0.100 0.000 0.896 168 L HN -0.080 nan 8.230 nan 0.000 0.432 169 R N -0.799 119.626 120.500 -0.125 0.000 2.081 169 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 169 R C 2.484 178.673 176.300 -0.184 0.000 1.131 169 R CA 1.702 57.718 56.100 -0.141 0.000 0.960 169 R CB -0.440 29.773 30.300 -0.145 0.000 0.856 169 R HN 0.397 nan 8.270 nan 0.000 0.436 170 R N 0.017 120.351 120.500 -0.276 0.000 2.081 170 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 170 R C 1.768 178.007 176.300 -0.101 0.000 1.131 170 R CA 1.570 57.513 56.100 -0.262 0.000 0.960 170 R CB -0.221 29.808 30.300 -0.453 0.000 0.856 170 R HN 0.194 nan 8.270 nan 0.000 0.436 171 Y N 0.887 121.188 120.300 0.002 0.000 2.181 171 Y HA -0.144 4.405 4.550 -0.001 0.000 0.288 171 Y C 2.151 177.788 175.900 -0.439 0.000 1.146 171 Y CA 0.880 58.932 58.100 -0.080 0.000 1.164 171 Y CB -0.621 37.827 38.460 -0.020 0.000 0.982 171 Y HN 0.048 nan 8.280 nan 0.000 0.515 172 L N -0.134 120.971 121.223 -0.198 0.000 2.141 172 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 172 L C 2.488 179.185 176.870 -0.290 0.000 1.094 172 L CA 1.445 56.087 54.840 -0.330 0.000 0.763 172 L CB -0.405 41.471 42.059 -0.305 0.000 0.908 172 L HN 0.136 nan 8.230 nan 0.000 0.437 173 K N 0.097 120.378 120.400 -0.198 0.000 2.007 173 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 173 K C 1.940 178.459 176.600 -0.134 0.000 1.047 173 K CA 1.322 57.521 56.287 -0.147 0.000 0.937 173 K CB 0.082 32.514 32.500 -0.113 0.000 0.718 173 K HN 0.189 nan 8.250 nan 0.000 0.438 174 N N 0.101 118.743 118.700 -0.098 0.000 2.188 174 N HA -0.079 4.661 4.740 -0.001 0.000 0.184 174 N C 1.372 176.809 175.510 -0.122 0.000 1.018 174 N CA 1.477 54.520 53.050 -0.011 0.000 0.858 174 N CB -0.245 38.353 38.487 0.186 0.000 0.989 174 N HN 0.365 nan 8.380 nan 0.000 0.426 175 G N 1.052 109.530 108.800 -0.536 0.000 3.523 175 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.270 175 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.270 175 G C 1.139 175.669 174.900 -0.617 0.000 1.134 175 G CA -0.268 44.243 45.100 -0.982 0.000 0.825 175 G HN 0.320 nan 8.290 nan 0.000 0.534 176 N N 1.896 120.385 118.700 -0.353 0.000 2.091 176 N HA -0.241 4.499 4.740 -0.001 0.000 0.193 176 N C 2.144 177.558 175.510 -0.159 0.000 1.021 176 N CA 1.682 54.594 53.050 -0.231 0.000 0.862 176 N CB -0.650 37.749 38.487 -0.147 0.000 1.018 176 N HN 0.203 nan 8.380 nan 0.000 0.429 177 A N -0.115 122.633 122.820 -0.120 0.000 2.019 177 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 177 A C 2.230 179.777 177.584 -0.062 0.000 1.164 177 A CA 1.983 53.985 52.037 -0.058 0.000 0.644 177 A CB -0.716 18.272 19.000 -0.019 0.000 0.805 177 A HN 0.527 nan 8.150 nan 0.000 0.449 178 T N -0.692 113.792 114.554 -0.117 0.000 3.045 178 T HA 0.175 4.524 4.350 -0.001 0.000 0.239 178 T C 1.728 176.334 174.700 -0.156 0.000 1.008 178 T CA 0.800 62.836 62.100 -0.107 0.000 1.143 178 T CB -0.196 68.681 68.868 0.015 0.000 0.894 178 T HN 0.303 nan 8.240 nan 0.000 0.451 179 L N 0.806 121.911 121.223 -0.196 0.000 2.179 179 L HA 0.200 4.539 4.340 -0.001 0.000 0.208 179 L C 1.762 178.661 176.870 0.049 0.000 1.096 179 L CA 0.924 55.715 54.840 -0.082 0.000 0.779 179 L CB -0.318 41.583 42.059 -0.262 0.000 0.922 179 L HN 0.197 nan 8.230 nan 0.000 0.443 180 L N -0.015 121.194 121.223 -0.022 0.000 2.628 180 L HA 0.130 4.469 4.340 -0.001 0.000 0.229 180 L C 1.256 178.192 176.870 0.110 0.000 1.137 180 L CA -0.221 54.651 54.840 0.053 0.000 0.909 180 L CB -0.341 41.705 42.059 -0.022 0.000 1.137 180 L HN 0.291 nan 8.230 nan 0.000 0.470 181 R N 0.009 120.580 120.500 0.117 0.000 2.583 181 R HA 0.376 4.716 4.340 -0.001 0.000 0.268 181 R C -0.837 175.622 176.300 0.266 0.000 1.101 181 R CA -0.142 56.041 56.100 0.138 0.000 1.180 181 R CB 0.823 31.167 30.300 0.074 0.000 1.128 181 R HN -0.199 nan 8.270 nan 0.000 0.568 182 T N 1.271 115.969 114.554 0.240 0.000 2.937 182 T HA 0.225 4.574 4.350 -0.001 0.000 0.297 182 T C -1.612 173.260 174.700 0.287 0.000 0.991 182 T CA -0.705 61.579 62.100 0.307 0.000 0.990 182 T CB 1.390 70.391 68.868 0.222 0.000 0.991 182 T HN 0.494 nan 8.240 nan 0.000 0.440 183 D N 2.111 122.733 120.400 0.370 0.000 2.344 183 D HA 0.387 5.026 4.640 -0.001 0.000 0.239 183 D C -0.199 176.256 176.300 0.259 0.000 1.064 183 D CA -0.274 53.890 54.000 0.275 0.000 0.829 183 D CB 1.583 42.548 40.800 0.274 0.000 1.129 183 D HN 0.316 nan 8.370 nan 0.000 0.506 184 S N 3.128 118.933 115.700 0.175 0.000 2.528 184 S HA 0.310 4.779 4.470 -0.001 0.000 0.277 184 S C -2.211 172.430 174.600 0.069 0.000 1.297 184 S CA -0.997 57.267 58.200 0.107 0.000 1.052 184 S CB 0.738 63.999 63.200 0.101 0.000 0.917 184 S HN 0.283 nan 8.310 nan 0.000 0.492 185 P HA 0.214 nan 4.420 nan 0.000 0.271 185 P C -0.695 176.654 177.300 0.082 0.000 1.216 185 P CA -0.222 62.915 63.100 0.061 0.000 0.776 185 P CB 0.414 32.000 31.700 -0.189 0.000 0.881 186 K N 1.655 122.145 120.400 0.150 0.000 2.358 186 K HA 0.703 5.022 4.320 -0.001 0.000 0.260 186 K C -0.597 176.115 176.600 0.186 0.000 0.956 186 K CA -0.668 55.696 56.287 0.128 0.000 0.834 186 K CB 2.153 34.722 32.500 0.116 0.000 1.102 186 K HN 0.475 nan 8.250 nan 0.000 0.431 187 A N 2.920 125.831 122.820 0.153 0.000 2.322 187 A HA 0.692 5.011 4.320 -0.001 0.000 0.327 187 A C -0.958 176.786 177.584 0.268 0.000 1.134 187 A CA -0.514 51.635 52.037 0.187 0.000 0.831 187 A CB 0.838 19.876 19.000 0.063 0.000 1.288 187 A HN 0.949 nan 8.150 nan 0.000 0.472 188 H N -1.703 117.471 119.070 0.173 0.000 3.037 188 H HA 0.599 5.155 4.556 -0.001 0.000 0.336 188 H C -2.389 173.117 175.328 0.297 0.000 1.323 188 H CA -0.728 55.423 56.048 0.172 0.000 1.159 188 H CB 0.606 30.433 29.762 0.107 0.000 1.882 188 H HN 0.498 nan 8.280 nan 0.000 0.535 189 V N 2.275 122.394 119.914 0.341 0.000 2.495 189 V HA 0.419 4.539 4.120 -0.001 0.000 0.298 189 V C 0.401 176.790 176.094 0.490 0.000 1.031 189 V CA -0.272 62.271 62.300 0.405 0.000 0.871 189 V CB 1.664 33.780 31.823 0.488 0.000 0.988 189 V HN 1.013 nan 8.190 nan 0.000 0.432 190 T N 0.547 115.354 114.554 0.421 0.000 2.945 190 T HA 0.575 4.924 4.350 -0.001 0.000 0.286 190 T C -0.713 174.000 174.700 0.022 0.000 1.025 190 T CA -0.622 61.647 62.100 0.281 0.000 1.039 190 T CB 1.833 70.882 68.868 0.300 0.000 1.068 190 T HN 0.753 nan 8.240 nan 0.000 0.497 191 H N 1.113 119.953 119.070 -0.383 0.000 2.589 191 H HA 0.369 4.925 4.556 -0.001 0.000 0.351 191 H C -1.341 173.497 175.328 -0.816 0.000 1.074 191 H CA -0.558 55.081 56.048 -0.681 0.000 1.203 191 H CB 1.340 30.472 29.762 -1.050 0.000 1.558 191 H HN 0.759 nan 8.280 nan 0.000 0.522 192 H N 2.527 121.270 119.070 -0.545 0.000 2.759 192 H HA 0.123 4.678 4.556 -0.001 0.000 0.354 192 H C -0.008 175.054 175.328 -0.443 0.000 1.074 192 H CA -0.547 55.300 56.048 -0.335 0.000 1.226 192 H CB 2.054 31.692 29.762 -0.208 0.000 1.648 192 H HN 0.680 nan 8.280 nan 0.000 0.529 193 S N 3.745 119.346 115.700 -0.164 0.000 2.584 193 S HA 0.523 4.993 4.470 -0.001 0.000 0.270 193 S C 0.284 174.811 174.600 -0.121 0.000 1.346 193 S CA -0.523 57.583 58.200 -0.157 0.000 1.018 193 S CB 1.217 64.387 63.200 -0.050 0.000 0.899 193 S HN 0.655 nan 8.310 nan 0.000 0.542 194 R N 0.690 121.115 120.500 -0.124 0.000 2.817 194 R HA 0.640 4.979 4.340 -0.001 0.000 0.268 194 R C -3.004 173.250 176.300 -0.077 0.000 1.027 194 R CA -2.116 53.924 56.100 -0.101 0.000 0.928 194 R CB 0.191 30.417 30.300 -0.124 0.000 1.228 194 R HN 0.397 nan 8.270 nan 0.000 0.469 195 P HA 0.037 nan 4.420 nan 0.000 0.275 195 P C -0.851 176.418 177.300 -0.052 0.000 1.270 195 P CA -0.315 62.756 63.100 -0.048 0.000 0.791 195 P CB 0.231 31.908 31.700 -0.039 0.000 1.089 196 E N -1.766 118.410 120.200 -0.040 0.000 2.476 196 E HA -0.325 4.025 4.350 -0.001 0.000 0.251 196 E C -0.710 175.863 176.600 -0.045 0.000 1.130 196 E CA 0.969 57.346 56.400 -0.038 0.000 0.736 196 E CB -2.944 26.734 29.700 -0.038 0.000 1.298 196 E HN 0.449 nan 8.360 nan 0.000 0.400 197 D N -0.993 119.380 120.400 -0.046 0.000 2.772 197 D HA -0.181 4.458 4.640 -0.001 0.000 0.233 197 D C -0.479 175.777 176.300 -0.074 0.000 1.143 197 D CA 1.932 55.902 54.000 -0.050 0.000 0.700 197 D CB -0.335 40.444 40.800 -0.034 0.000 1.076 197 D HN 0.601 nan 8.370 nan 0.000 0.430 198 K N -0.806 119.534 120.400 -0.100 0.000 2.350 198 K HA 0.805 5.125 4.320 -0.001 0.000 0.241 198 K C -0.656 175.821 176.600 -0.206 0.000 0.994 198 K CA -0.985 55.215 56.287 -0.145 0.000 0.839 198 K CB 2.394 34.812 32.500 -0.138 0.000 1.244 198 K HN -0.014 nan 8.250 nan 0.000 0.443 199 V N -2.046 117.690 119.914 -0.296 0.000 3.007 199 V HA 0.634 4.753 4.120 -0.001 0.000 0.311 199 V C -1.028 174.786 176.094 -0.466 0.000 1.120 199 V CA -0.549 61.481 62.300 -0.450 0.000 0.980 199 V CB 2.072 33.496 31.823 -0.666 0.000 1.033 199 V HN 0.669 nan 8.190 nan 0.000 0.429 200 T N 5.213 119.479 114.554 -0.480 0.000 2.771 200 T HA 0.666 5.016 4.350 -0.001 0.000 0.281 200 T C -0.372 174.051 174.700 -0.462 0.000 0.982 200 T CA -0.200 61.667 62.100 -0.389 0.000 0.978 200 T CB 0.799 69.531 68.868 -0.226 0.000 0.930 200 T HN 0.653 nan 8.240 nan 0.000 0.447 201 L N 3.704 124.632 121.223 -0.491 0.000 2.296 201 L HA 0.619 4.959 4.340 -0.001 0.000 0.286 201 L C 0.293 177.075 176.870 -0.148 0.000 1.023 201 L CA -0.823 53.776 54.840 -0.401 0.000 0.812 201 L CB 1.516 43.158 42.059 -0.696 0.000 1.223 201 L HN 0.411 nan 8.230 nan 0.000 0.421 202 R N 2.719 123.280 120.500 0.102 0.000 2.439 202 R HA 0.420 4.759 4.340 -0.001 0.000 0.310 202 R C -1.259 175.230 176.300 0.315 0.000 0.955 202 R CA -0.414 55.779 56.100 0.154 0.000 0.853 202 R CB 1.582 31.794 30.300 -0.146 0.000 1.171 202 R HN 0.712 nan 8.270 nan 0.000 0.449 203 c N 6.461 125.300 118.600 0.399 0.000 2.285 203 c HA 0.545 5.114 4.570 -0.001 0.000 0.335 203 c C -0.952 173.170 174.090 0.054 0.000 1.267 203 c CA -0.558 55.882 56.329 0.184 0.000 1.762 203 c CB -0.582 41.858 42.510 -0.117 0.000 2.365 203 c HN 0.889 nan 8.230 nan 0.000 0.527 204 W N 4.173 125.410 121.300 -0.104 0.000 2.606 204 W HA 0.626 5.286 4.660 -0.001 0.000 0.332 204 W C -0.107 176.423 176.519 0.018 0.000 1.052 204 W CA -0.401 56.900 57.345 -0.073 0.000 1.223 204 W CB 1.563 30.742 29.460 -0.467 0.000 1.383 204 W HN 0.903 nan 8.180 nan 0.000 0.524 205 A N 4.531 127.613 122.820 0.437 0.000 2.335 205 A HA 0.870 5.190 4.320 -0.001 0.000 0.304 205 A C -1.315 176.635 177.584 0.611 0.000 1.118 205 A CA -0.574 51.697 52.037 0.391 0.000 0.757 205 A CB 0.561 19.672 19.000 0.186 0.000 1.188 205 A HN 0.666 nan 8.150 nan 0.000 0.460 206 L N 1.102 122.620 121.223 0.492 0.000 2.309 206 L HA 0.800 5.140 4.340 -0.001 0.000 0.261 206 L C 1.240 178.279 176.870 0.281 0.000 1.021 206 L CA -0.551 54.507 54.840 0.362 0.000 0.823 206 L CB 1.678 43.894 42.059 0.263 0.000 1.366 206 L HN 1.199 nan 8.230 nan 0.000 0.423 207 G N 1.118 109.973 108.800 0.091 0.000 2.258 207 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.274 207 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.274 207 G C -0.300 174.677 174.900 0.129 0.000 1.021 207 G CA 0.798 45.936 45.100 0.063 0.000 0.798 207 G HN 0.577 nan 8.290 nan 0.000 0.507 208 F N -1.745 118.277 119.950 0.119 0.000 2.440 208 F HA 0.882 5.408 4.527 -0.001 0.000 0.328 208 F C -0.297 175.713 175.800 0.349 0.000 1.070 208 F CA -2.826 55.221 58.000 0.079 0.000 1.011 208 F CB 1.306 40.140 39.000 -0.277 0.000 1.226 208 F HN 0.157 nan 8.300 nan 0.000 0.491 209 Y N 2.284 122.890 120.300 0.509 0.000 2.480 209 Y HA 0.444 4.994 4.550 -0.001 0.000 0.329 209 Y C -2.903 173.308 175.900 0.518 0.000 1.127 209 Y CA -2.319 56.093 58.100 0.519 0.000 1.037 209 Y CB 2.213 40.889 38.460 0.360 0.000 1.320 209 Y HN 0.538 nan 8.280 nan 0.000 0.446 210 P HA 0.156 nan 4.420 nan 0.000 0.275 210 P C 0.007 177.225 177.300 -0.136 0.000 1.270 210 P CA 0.596 63.249 63.100 -0.745 0.000 0.791 210 P CB 0.842 32.194 31.700 -0.580 0.000 1.089 211 A N -0.442 122.053 122.820 -0.542 0.000 1.972 211 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 211 A C 1.014 178.567 177.584 -0.052 0.000 1.169 211 A CA 1.264 52.959 52.037 -0.569 0.000 0.635 211 A CB -1.424 16.831 19.000 -1.242 0.000 0.810 211 A HN 0.569 nan 8.150 nan 0.000 0.446 212 D N -0.368 119.957 120.400 -0.126 0.000 2.472 212 D HA 0.347 4.987 4.640 -0.001 0.000 0.248 212 D C -0.431 175.851 176.300 -0.030 0.000 1.174 212 D CA 0.718 54.663 54.000 -0.092 0.000 0.883 212 D CB 0.081 40.793 40.800 -0.148 0.000 1.149 212 D HN 0.325 nan 8.370 nan 0.000 0.488 213 I N 1.735 122.285 120.570 -0.033 0.000 3.066 213 I HA 0.337 4.506 4.170 -0.001 0.000 0.307 213 I C -1.259 174.833 176.117 -0.041 0.000 1.366 213 I CA -0.451 60.810 61.300 -0.064 0.000 0.972 213 I CB 2.284 40.081 38.000 -0.338 0.000 1.307 213 I HN 0.208 nan 8.210 nan 0.000 0.470 214 T N 5.726 120.287 114.554 0.012 0.000 2.879 214 T HA 0.568 4.918 4.350 -0.001 0.000 0.290 214 T C -0.999 173.776 174.700 0.125 0.000 0.993 214 T CA -0.411 61.728 62.100 0.065 0.000 0.975 214 T CB 1.294 70.198 68.868 0.060 0.000 0.981 214 T HN 0.259 nan 8.240 nan 0.000 0.439 215 L N 3.788 125.050 121.223 0.065 0.000 2.356 215 L HA 0.752 5.092 4.340 -0.001 0.000 0.277 215 L C 0.223 177.130 176.870 0.063 0.000 0.996 215 L CA -0.768 54.090 54.840 0.030 0.000 0.822 215 L CB 2.038 44.086 42.059 -0.018 0.000 1.256 215 L HN 0.795 nan 8.230 nan 0.000 0.413 216 T N -1.779 112.816 114.554 0.069 0.000 2.903 216 T HA 0.554 4.904 4.350 -0.001 0.000 0.299 216 T C -1.412 173.333 174.700 0.075 0.000 1.093 216 T CA -0.676 61.499 62.100 0.125 0.000 1.002 216 T CB 1.636 70.612 68.868 0.180 0.000 1.127 216 T HN 0.416 nan 8.240 nan 0.000 0.488 217 W N 0.903 122.321 121.300 0.196 0.000 2.573 217 W HA 0.636 5.296 4.660 -0.001 0.000 0.326 217 W C 0.127 176.791 176.519 0.242 0.000 1.049 217 W CA -0.527 56.959 57.345 0.235 0.000 1.220 217 W CB 2.124 31.700 29.460 0.192 0.000 1.373 217 W HN 0.708 nan 8.180 nan 0.000 0.507 218 Q N 2.386 122.536 119.800 0.582 0.000 2.413 218 Q HA 0.711 5.051 4.340 -0.001 0.000 0.276 218 Q C -1.695 174.490 176.000 0.308 0.000 1.099 218 Q CA -1.358 54.663 55.803 0.363 0.000 0.814 218 Q CB 2.991 31.887 28.738 0.263 0.000 1.379 218 Q HN 0.447 nan 8.270 nan 0.000 0.436 219 L N 1.875 123.176 121.223 0.131 0.000 2.464 219 L HA 0.457 4.797 4.340 -0.001 0.000 0.266 219 L C -0.419 176.427 176.870 -0.039 0.000 0.965 219 L CA 0.014 54.806 54.840 -0.080 0.000 0.833 219 L CB 1.783 43.742 42.059 -0.166 0.000 1.296 219 L HN 0.791 nan 8.230 nan 0.000 0.405 220 N N 3.558 122.213 118.700 -0.074 0.000 2.741 220 N HA -0.202 4.538 4.740 -0.001 0.000 0.251 220 N C 0.931 176.432 175.510 -0.014 0.000 1.112 220 N CA 1.481 54.500 53.050 -0.052 0.000 0.750 220 N CB -0.572 37.890 38.487 -0.042 0.000 1.119 220 N HN 1.509 nan 8.380 nan 0.000 0.561 221 G N 0.047 108.856 108.800 0.015 0.000 2.168 221 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.263 221 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.263 221 G C -0.292 174.613 174.900 0.008 0.000 0.977 221 G CA 1.016 46.130 45.100 0.023 0.000 0.659 221 G HN 0.827 nan 8.290 nan 0.000 0.533 222 E N 0.862 121.075 120.200 0.022 0.000 2.171 222 E HA 0.510 4.859 4.350 -0.001 0.000 0.271 222 E C -0.281 176.354 176.600 0.057 0.000 0.916 222 E CA -0.893 55.520 56.400 0.022 0.000 0.774 222 E CB 1.403 31.115 29.700 0.020 0.000 1.128 222 E HN 0.458 nan 8.360 nan 0.000 0.403 223 E N 2.800 123.027 120.200 0.045 0.000 2.392 223 E HA 0.043 4.392 4.350 -0.001 0.000 0.264 223 E C 0.545 177.215 176.600 0.116 0.000 1.024 223 E CA -0.002 56.452 56.400 0.090 0.000 0.903 223 E CB 0.970 30.700 29.700 0.051 0.000 0.963 223 E HN 0.524 nan 8.360 nan 0.000 0.432 224 L N 2.508 123.841 121.223 0.182 0.000 2.592 224 L HA 0.086 4.425 4.340 -0.001 0.000 0.227 224 L C 0.314 177.262 176.870 0.129 0.000 1.127 224 L CA -0.446 54.494 54.840 0.167 0.000 0.884 224 L CB -0.095 42.100 42.059 0.226 0.000 1.065 224 L HN 0.548 nan 8.230 nan 0.000 0.457 225 I N 1.840 122.484 120.570 0.122 0.000 3.311 225 I HA -0.259 3.910 4.170 -0.001 0.000 0.304 225 I C 1.058 177.209 176.117 0.058 0.000 1.245 225 I CA 1.300 62.652 61.300 0.087 0.000 1.369 225 I CB -0.640 37.394 38.000 0.056 0.000 1.433 225 I HN 0.478 nan 8.210 nan 0.000 0.525 226 Q N 3.313 123.145 119.800 0.054 0.000 7.935 226 Q HA -0.097 4.242 4.340 -0.001 0.000 0.368 226 Q C -0.175 175.843 176.000 0.029 0.000 0.943 226 Q CA 0.384 56.207 55.803 0.034 0.000 0.541 226 Q CB -0.311 28.446 28.738 0.032 0.000 0.171 226 Q HN 0.676 nan 8.270 nan 0.000 0.897 227 D N 1.834 122.255 120.400 0.035 0.000 2.388 227 D HA 0.205 4.844 4.640 -0.001 0.000 0.221 227 D C 0.546 176.852 176.300 0.011 0.000 1.133 227 D CA 0.121 54.131 54.000 0.017 0.000 0.831 227 D CB 0.265 41.072 40.800 0.011 0.000 0.962 227 D HN 0.313 nan 8.370 nan 0.000 0.502 228 M N -0.306 119.319 119.600 0.040 0.000 2.404 228 M HA 0.583 5.062 4.480 -0.001 0.000 0.338 228 M C -0.398 175.940 176.300 0.063 0.000 1.150 228 M CA -0.906 54.431 55.300 0.061 0.000 1.016 228 M CB 2.184 34.873 32.600 0.148 0.000 1.672 228 M HN -0.158 nan 8.290 nan 0.000 0.448 229 E N 3.784 124.036 120.200 0.085 0.000 2.227 229 E HA 0.741 5.090 4.350 -0.001 0.000 0.268 229 E C -1.468 175.163 176.600 0.052 0.000 0.990 229 E CA -0.809 55.635 56.400 0.074 0.000 0.856 229 E CB 1.476 31.250 29.700 0.123 0.000 1.159 229 E HN 0.760 nan 8.360 nan 0.000 0.401 230 L N 0.164 121.268 121.223 -0.199 0.000 2.892 230 L HA 0.664 5.003 4.340 -0.001 0.000 0.269 230 L C -1.021 175.377 176.870 -0.786 0.000 1.058 230 L CA -1.272 53.232 54.840 -0.561 0.000 0.923 230 L CB 0.373 42.273 42.059 -0.264 0.000 1.518 230 L HN 0.536 nan 8.230 nan 0.000 0.402 231 V N -2.887 116.416 119.914 -1.018 0.000 2.919 231 V HA 0.743 4.863 4.120 -0.001 0.000 0.316 231 V C -0.037 175.826 176.094 -0.384 0.000 1.077 231 V CA -0.612 61.274 62.300 -0.690 0.000 0.977 231 V CB 1.581 32.926 31.823 -0.796 0.000 1.039 231 V HN 0.874 nan 8.190 nan 0.000 0.441 232 E N 1.067 121.134 120.200 -0.220 0.000 2.390 232 E HA 0.245 4.594 4.350 -0.001 0.000 0.261 232 E C -0.089 176.473 176.600 -0.063 0.000 1.076 232 E CA -0.256 56.073 56.400 -0.118 0.000 0.905 232 E CB 0.600 30.255 29.700 -0.075 0.000 0.984 232 E HN 0.811 nan 8.360 nan 0.000 0.427 233 T N 3.207 117.762 114.554 0.003 0.000 2.908 233 T HA 0.038 4.387 4.350 -0.001 0.000 0.301 233 T C 0.194 174.984 174.700 0.150 0.000 1.019 233 T CA 0.369 62.538 62.100 0.114 0.000 1.152 233 T CB 0.014 68.961 68.868 0.132 0.000 0.966 233 T HN 0.404 nan 8.240 nan 0.000 0.540 234 R N 3.071 123.706 120.500 0.226 0.000 2.744 234 R HA 0.583 4.923 4.340 -0.001 0.000 0.279 234 R C -3.262 173.181 176.300 0.238 0.000 0.977 234 R CA -2.533 53.702 56.100 0.224 0.000 0.906 234 R CB 1.301 31.669 30.300 0.115 0.000 1.197 234 R HN 0.266 nan 8.270 nan 0.000 0.463 235 P HA 0.087 nan 4.420 nan 0.000 0.275 235 P C -0.338 176.844 177.300 -0.195 0.000 1.227 235 P CA -0.242 62.675 63.100 -0.305 0.000 0.781 235 P CB 1.418 33.002 31.700 -0.194 0.000 0.906 236 A N 1.979 124.630 122.820 -0.282 0.000 2.465 236 A HA 0.505 4.825 4.320 -0.001 0.000 0.255 236 A C 1.456 178.970 177.584 -0.117 0.000 1.274 236 A CA 0.432 52.383 52.037 -0.143 0.000 0.920 236 A CB -0.934 17.991 19.000 -0.125 0.000 1.033 236 A HN 0.685 nan 8.150 nan 0.000 0.516 237 G N 0.701 109.418 108.800 -0.138 0.000 2.199 237 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 237 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 237 G C 0.234 175.080 174.900 -0.091 0.000 0.982 237 G CA 0.719 45.762 45.100 -0.095 0.000 0.632 237 G HN 0.923 nan 8.290 nan 0.000 0.529 238 D N -1.132 119.201 120.400 -0.112 0.000 2.620 238 D HA 0.452 5.091 4.640 -0.001 0.000 0.260 238 D C 1.491 177.733 176.300 -0.096 0.000 1.367 238 D CA 0.575 54.523 54.000 -0.086 0.000 0.805 238 D CB -0.280 40.482 40.800 -0.065 0.000 1.096 238 D HN 1.550 nan 8.370 nan 0.000 0.488 239 G N 0.193 108.909 108.800 -0.140 0.000 2.195 239 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 239 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 239 G C 0.482 175.309 174.900 -0.121 0.000 0.984 239 G CA 0.452 45.484 45.100 -0.113 0.000 0.633 239 G HN 0.850 nan 8.290 nan 0.000 0.525 240 T N -1.657 112.764 114.554 -0.221 0.000 2.938 240 T HA 0.838 5.188 4.350 -0.001 0.000 0.285 240 T C -0.267 174.072 174.700 -0.602 0.000 1.028 240 T CA -0.833 61.170 62.100 -0.161 0.000 1.005 240 T CB 2.341 71.166 68.868 -0.070 0.000 1.157 240 T HN 0.436 nan 8.240 nan 0.000 0.550 241 F N 0.103 119.826 119.950 -0.380 0.000 2.640 241 F HA 0.679 5.205 4.527 -0.001 0.000 0.324 241 F C 0.041 175.234 175.800 -1.012 0.000 1.077 241 F CA -0.888 56.755 58.000 -0.595 0.000 0.965 241 F CB 2.344 41.005 39.000 -0.565 0.000 1.351 241 F HN 0.922 nan 8.300 nan 0.000 0.487 242 Q N 0.565 120.197 119.800 -0.280 0.000 2.565 242 Q HA 0.757 5.096 4.340 -0.001 0.000 0.294 242 Q C -1.832 174.388 176.000 0.367 0.000 1.005 242 Q CA -1.246 54.607 55.803 0.084 0.000 0.771 242 Q CB 3.520 32.401 28.738 0.238 0.000 1.486 242 Q HN 0.615 nan 8.270 nan 0.000 0.422 243 K N 0.376 121.062 120.400 0.475 0.000 2.625 243 K HA 0.494 4.814 4.320 -0.001 0.000 0.284 243 K C -2.037 174.670 176.600 0.178 0.000 0.984 243 K CA -0.608 55.825 56.287 0.243 0.000 0.865 243 K CB 1.697 34.349 32.500 0.253 0.000 1.468 243 K HN 0.829 nan 8.250 nan 0.000 0.407 244 W N 1.051 122.242 121.300 -0.181 0.000 3.107 244 W HA 0.838 5.497 4.660 -0.001 0.000 0.331 244 W C -1.941 174.449 176.519 -0.215 0.000 1.204 244 W CA -1.057 56.043 57.345 -0.409 0.000 1.184 244 W CB 1.494 30.250 29.460 -1.175 0.000 1.421 244 W HN 0.716 nan 8.180 nan 0.000 0.544 245 A N 2.231 125.255 122.820 0.341 0.000 2.455 245 A HA 0.713 5.032 4.320 -0.001 0.000 0.300 245 A C -0.793 177.152 177.584 0.601 0.000 1.040 245 A CA -0.396 51.855 52.037 0.357 0.000 0.697 245 A CB 1.631 20.759 19.000 0.213 0.000 1.265 245 A HN 0.940 nan 8.150 nan 0.000 0.407 246 S N 0.407 116.410 115.700 0.506 0.000 2.634 246 S HA 0.889 5.358 4.470 -0.001 0.000 0.296 246 S C -1.008 173.571 174.600 -0.036 0.000 1.104 246 S CA -0.670 57.682 58.200 0.253 0.000 0.920 246 S CB 1.684 64.965 63.200 0.136 0.000 1.111 246 S HN 2.015 nan 8.310 nan 0.000 0.493 247 V N 0.970 120.637 119.914 -0.410 0.000 3.012 247 V HA 0.626 4.746 4.120 -0.001 0.000 0.307 247 V C -1.440 174.361 176.094 -0.489 0.000 1.166 247 V CA -0.645 61.380 62.300 -0.458 0.000 0.974 247 V CB 2.191 33.613 31.823 -0.668 0.000 1.040 247 V HN 0.974 nan 8.190 nan 0.000 0.428 248 V N 6.536 126.239 119.914 -0.352 0.000 2.407 248 V HA 0.666 4.785 4.120 -0.001 0.000 0.278 248 V C 0.038 175.896 176.094 -0.393 0.000 1.037 248 V CA 0.065 62.164 62.300 -0.336 0.000 0.900 248 V CB 1.389 33.086 31.823 -0.209 0.000 0.983 248 V HN 0.941 nan 8.190 nan 0.000 0.459 249 V N 3.696 123.329 119.914 -0.468 0.000 3.102 249 V HA 0.797 4.917 4.120 -0.001 0.000 0.312 249 V C -2.934 172.993 176.094 -0.279 0.000 1.135 249 V CA -2.958 59.054 62.300 -0.479 0.000 1.022 249 V CB 2.367 33.595 31.823 -0.992 0.000 1.056 249 V HN 0.632 nan 8.190 nan 0.000 0.436 250 P HA 0.298 nan 4.420 nan 0.000 0.276 250 P C -0.458 176.784 177.300 -0.097 0.000 1.230 250 P CA -0.228 62.820 63.100 -0.086 0.000 0.776 250 P CB 0.495 32.188 31.700 -0.012 0.000 0.888 251 L N 3.246 124.416 121.223 -0.089 0.000 2.525 251 L HA 0.280 4.620 4.340 -0.001 0.000 0.278 251 L C 1.405 178.248 176.870 -0.045 0.000 1.218 251 L CA 1.920 56.720 54.840 -0.067 0.000 0.878 251 L CB -1.005 41.026 42.059 -0.047 0.000 1.127 251 L HN 0.795 nan 8.230 nan 0.000 0.492 252 G N 3.005 111.785 108.800 -0.033 0.000 2.176 252 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 252 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 252 G C 0.777 175.589 174.900 -0.147 0.000 0.979 252 G CA 0.385 45.457 45.100 -0.047 0.000 0.641 252 G HN 0.578 nan 8.290 nan 0.000 0.530 253 K N -0.120 120.188 120.400 -0.153 0.000 2.469 253 K HA 0.284 4.604 4.320 -0.001 0.000 0.204 253 K C 1.506 178.070 176.600 -0.060 0.000 1.047 253 K CA 0.376 56.475 56.287 -0.314 0.000 1.072 253 K CB 0.693 33.164 32.500 -0.047 0.000 0.863 253 K HN 0.397 nan 8.250 nan 0.000 0.530 254 E N 0.970 121.187 120.200 0.029 0.000 2.085 254 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 254 E C 1.533 178.348 176.600 0.360 0.000 0.994 254 E CA 1.134 57.650 56.400 0.194 0.000 0.801 254 E CB 0.097 29.909 29.700 0.187 0.000 0.743 254 E HN 0.031 nan 8.360 nan 0.000 0.453 255 Q N -0.613 119.329 119.800 0.237 0.000 2.439 255 Q HA -0.107 4.233 4.340 -0.001 0.000 0.211 255 Q C 0.855 177.148 176.000 0.488 0.000 0.978 255 Q CA 0.873 56.870 55.803 0.322 0.000 0.897 255 Q CB -0.043 28.845 28.738 0.251 0.000 0.956 255 Q HN 0.464 nan 8.270 nan 0.000 0.483 256 Y N -1.722 118.687 120.300 0.182 0.000 2.490 256 Y HA 0.080 4.629 4.550 -0.001 0.000 0.281 256 Y C -0.108 175.681 175.900 -0.185 0.000 1.174 256 Y CA -0.636 57.442 58.100 -0.037 0.000 1.295 256 Y CB -0.295 38.059 38.460 -0.177 0.000 1.062 256 Y HN -0.034 nan 8.280 nan 0.000 0.522 257 Y N -0.063 120.448 120.300 0.352 0.000 2.377 257 Y HA 0.506 5.056 4.550 -0.001 0.000 0.339 257 Y C 0.452 176.679 175.900 0.545 0.000 1.011 257 Y CA -1.362 56.978 58.100 0.401 0.000 1.093 257 Y CB 1.720 40.318 38.460 0.231 0.000 1.201 257 Y HN -0.184 nan 8.280 nan 0.000 0.455 258 T N -0.912 114.032 114.554 0.651 0.000 2.886 258 T HA 0.447 4.796 4.350 -0.001 0.000 0.292 258 T C -0.942 173.733 174.700 -0.042 0.000 1.012 258 T CA -0.841 61.426 62.100 0.278 0.000 0.982 258 T CB 1.007 69.902 68.868 0.044 0.000 1.018 258 T HN 0.819 nan 8.240 nan 0.000 0.451 259 c N 4.394 122.619 118.600 -0.625 0.000 2.388 259 c HA 0.588 5.158 4.570 -0.001 0.000 0.362 259 c C -0.223 173.501 174.090 -0.610 0.000 1.266 259 c CA -0.301 55.448 56.329 -0.967 0.000 2.028 259 c CB -0.793 40.944 42.510 -1.288 0.000 2.440 259 c HN 0.992 nan 8.230 nan 0.000 0.547 260 H N 3.970 122.838 119.070 -0.336 0.000 2.489 260 H HA 0.543 5.099 4.556 -0.001 0.000 0.343 260 H C -0.860 174.244 175.328 -0.373 0.000 1.086 260 H CA -0.373 55.480 56.048 -0.324 0.000 1.198 260 H CB 1.886 31.530 29.762 -0.197 0.000 1.490 260 H HN 0.533 nan 8.280 nan 0.000 0.504 261 V N 4.568 124.236 119.914 -0.409 0.000 2.444 261 V HA 0.229 4.349 4.120 -0.001 0.000 0.294 261 V C -1.032 174.802 176.094 -0.433 0.000 1.022 261 V CA -0.835 61.285 62.300 -0.300 0.000 0.850 261 V CB 0.931 32.631 31.823 -0.205 0.000 0.992 261 V HN 0.588 nan 8.190 nan 0.000 0.426 262 Y N 3.523 123.802 120.300 -0.035 0.000 2.341 262 Y HA 0.791 5.341 4.550 -0.001 0.000 0.338 262 Y C -0.057 175.841 175.900 -0.003 0.000 0.965 262 Y CA -0.566 57.524 58.100 -0.017 0.000 1.108 262 Y CB 1.755 40.197 38.460 -0.029 0.000 1.180 262 Y HN 0.841 nan 8.280 nan 0.000 0.458 263 H N 0.240 119.319 119.070 0.014 0.000 3.064 263 H HA 0.147 4.703 4.556 -0.001 0.000 0.352 263 H C 0.457 175.782 175.328 -0.004 0.000 1.260 263 H CA -0.651 55.369 56.048 -0.048 0.000 1.160 263 H CB 1.735 31.409 29.762 -0.147 0.000 1.879 263 H HN 0.682 nan 8.280 nan 0.000 0.544 264 Q N 2.144 121.623 119.800 -0.536 0.000 2.308 264 Q HA -0.074 4.265 4.340 -0.001 0.000 0.209 264 Q C 0.816 176.824 176.000 0.014 0.000 0.985 264 Q CA 1.932 57.580 55.803 -0.259 0.000 0.881 264 Q CB -0.242 28.288 28.738 -0.346 0.000 0.917 264 Q HN 0.793 nan 8.270 nan 0.000 0.443 265 G N 0.134 109.133 108.800 0.332 0.000 3.284 265 G HA2 0.256 4.216 3.960 -0.001 0.000 0.236 265 G HA3 0.256 4.216 3.960 -0.001 0.000 0.236 265 G C -0.035 174.981 174.900 0.194 0.000 1.158 265 G CA -0.375 44.913 45.100 0.314 0.000 0.774 265 G HN 0.190 nan 8.290 nan 0.000 0.545 266 L N 0.950 122.266 121.223 0.155 0.000 2.384 266 L HA 0.287 4.626 4.340 -0.001 0.000 0.261 266 L C -1.656 175.247 176.870 0.055 0.000 1.024 266 L CA -1.726 53.161 54.840 0.079 0.000 0.899 266 L CB 2.293 44.381 42.059 0.048 0.000 1.243 266 L HN -0.096 nan 8.230 nan 0.000 0.449 267 P HA -0.147 nan 4.420 nan 0.000 0.216 267 P C -0.029 177.290 177.300 0.032 0.000 1.150 267 P CA 1.310 64.432 63.100 0.037 0.000 0.843 267 P CB 0.370 32.089 31.700 0.032 0.000 0.787 268 E N -1.301 118.911 120.200 0.019 0.000 2.234 268 E HA 0.322 4.671 4.350 -0.001 0.000 0.266 268 E C -2.529 174.055 176.600 -0.028 0.000 0.877 268 E CA -2.654 53.751 56.400 0.009 0.000 0.758 268 E CB 1.246 30.948 29.700 0.004 0.000 1.170 268 E HN -0.066 nan 8.360 nan 0.000 0.415 269 P HA -0.024 nan 4.420 nan 0.000 0.267 269 P C -0.733 176.443 177.300 -0.206 0.000 1.200 269 P CA 0.164 63.127 63.100 -0.229 0.000 0.772 269 P CB 0.455 31.845 31.700 -0.517 0.000 0.855 270 L N 1.686 122.767 121.223 -0.237 0.000 2.371 270 L HA 0.335 4.674 4.340 -0.001 0.000 0.272 270 L C 0.735 177.438 176.870 -0.280 0.000 1.124 270 L CA 0.220 54.945 54.840 -0.192 0.000 0.816 270 L CB 0.514 42.483 42.059 -0.150 0.000 1.129 270 L HN 0.297 nan 8.230 nan 0.000 0.448 271 T N 3.969 118.371 114.554 -0.254 0.000 2.840 271 T HA 0.701 5.050 4.350 -0.001 0.000 0.287 271 T C -0.632 173.921 174.700 -0.246 0.000 0.991 271 T CA -0.390 61.480 62.100 -0.383 0.000 0.964 271 T CB 1.149 69.832 68.868 -0.308 0.000 0.954 271 T HN 0.162 nan 8.240 nan 0.000 0.438 272 L N 2.846 123.908 121.223 -0.268 0.000 2.371 272 L HA 0.754 5.094 4.340 -0.001 0.000 0.262 272 L C 0.089 176.947 176.870 -0.020 0.000 1.006 272 L CA -0.875 53.896 54.840 -0.115 0.000 0.818 272 L CB 2.073 44.080 42.059 -0.086 0.000 1.354 272 L HN 0.413 nan 8.230 nan 0.000 0.415 273 R N -0.689 119.875 120.500 0.106 0.000 2.905 273 R HA 0.534 4.873 4.340 -0.001 0.000 0.260 273 R C -1.574 174.923 176.300 0.328 0.000 1.086 273 R CA -0.654 55.603 56.100 0.263 0.000 0.978 273 R CB 2.007 32.431 30.300 0.206 0.000 1.215 273 R HN 0.648 nan 8.270 nan 0.000 0.480 274 W N 0.000 121.428 121.300 0.214 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.440 57.345 0.159 0.000 1.226 274 W CB 0.000 29.567 29.460 0.179 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535