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 2clv_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPPS 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 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.591 174.900 -0.515 0.000 0.946 1 G CA 0.000 44.965 45.100 -0.226 0.000 0.502 2 P HA 0.436 nan 4.420 nan 0.000 0.281 2 P C -1.156 175.762 177.300 -0.636 0.000 1.249 2 P CA -0.033 62.825 63.100 -0.402 0.000 0.810 2 P CB 1.221 32.819 31.700 -0.171 0.000 1.008 3 H N -0.601 118.483 119.070 0.023 0.000 2.928 3 H HA 0.556 5.100 4.556 -0.020 0.000 0.371 3 H C -0.175 175.189 175.328 0.059 0.000 1.186 3 H CA -0.519 55.548 56.048 0.032 0.000 1.134 3 H CB 2.198 31.966 29.762 0.011 0.000 1.824 3 H HN 0.513 nan 8.280 nan 0.000 0.554 4 S N 1.078 116.907 115.700 0.214 0.000 2.564 4 S HA 0.578 5.031 4.470 -0.027 0.000 0.274 4 S C -1.451 173.263 174.600 0.189 0.000 1.124 4 S CA -0.881 57.433 58.200 0.191 0.000 0.869 4 S CB 2.343 65.673 63.200 0.218 0.000 1.105 4 S HN 0.380 nan 8.310 nan 0.000 0.472 5 L N 1.598 122.942 121.223 0.202 0.000 2.406 5 L HA 0.730 5.054 4.340 -0.027 0.000 0.272 5 L C -0.903 176.153 176.870 0.311 0.000 0.980 5 L CA -0.233 54.748 54.840 0.234 0.000 0.831 5 L CB 1.455 43.676 42.059 0.270 0.000 1.253 5 L HN 0.919 nan 8.230 nan 0.000 0.406 6 R N 4.123 124.835 120.500 0.353 0.000 2.651 6 R HA 0.512 4.835 4.340 -0.027 0.000 0.278 6 R C -1.814 174.762 176.300 0.459 0.000 1.010 6 R CA -0.769 55.633 56.100 0.502 0.000 0.896 6 R CB 2.247 32.911 30.300 0.607 0.000 1.211 6 R HN 0.480 nan 8.270 nan 0.000 0.456 7 Y N 1.484 122.132 120.300 0.581 0.000 2.364 7 Y HA 0.437 4.971 4.550 -0.026 0.000 0.340 7 Y C -0.566 175.693 175.900 0.597 0.000 0.975 7 Y CA -0.603 57.816 58.100 0.532 0.000 1.089 7 Y CB 1.306 39.969 38.460 0.339 0.000 1.192 7 Y HN 0.377 nan 8.280 nan 0.000 0.454 8 F N 2.938 123.119 119.950 0.385 0.000 2.402 8 F HA 0.589 5.099 4.527 -0.029 0.000 0.355 8 F C -0.486 175.394 175.800 0.132 0.000 1.123 8 F CA -1.341 56.812 58.000 0.256 0.000 1.021 8 F CB 1.227 40.409 39.000 0.303 0.000 1.160 8 F HN 0.062 nan 8.300 nan 0.000 0.451 9 V N 2.426 122.414 119.914 0.122 0.000 2.604 9 V HA 0.633 4.737 4.120 -0.027 0.000 0.305 9 V C -0.266 175.757 176.094 -0.117 0.000 1.043 9 V CA -0.669 61.566 62.300 -0.109 0.000 0.888 9 V CB 2.076 33.783 31.823 -0.192 0.000 0.995 9 V HN 0.712 nan 8.190 nan 0.000 0.429 10 T N 3.312 117.719 114.554 -0.244 0.000 2.879 10 T HA 0.763 5.096 4.350 -0.027 0.000 0.290 10 T C -0.740 173.878 174.700 -0.137 0.000 0.993 10 T CA -0.101 61.938 62.100 -0.101 0.000 0.975 10 T CB 1.225 70.072 68.868 -0.035 0.000 0.981 10 T HN 1.090 nan 8.240 nan 0.000 0.439 11 A N 4.247 127.132 122.820 0.109 0.000 2.330 11 A HA 0.768 5.072 4.320 -0.027 0.000 0.313 11 A C -1.008 176.699 177.584 0.205 0.000 1.124 11 A CA -0.576 51.605 52.037 0.239 0.000 0.774 11 A CB 1.282 20.607 19.000 0.542 0.000 1.198 11 A HN 0.766 nan 8.150 nan 0.000 0.465 12 V N 2.843 122.849 119.914 0.153 0.000 2.443 12 V HA 0.449 4.552 4.120 -0.027 0.000 0.293 12 V C 0.471 176.633 176.094 0.113 0.000 1.021 12 V CA -0.505 61.864 62.300 0.114 0.000 0.848 12 V CB 1.396 33.255 31.823 0.060 0.000 0.998 12 V HN 1.052 nan 8.190 nan 0.000 0.424 13 S N 4.751 120.526 115.700 0.126 0.000 2.580 13 S HA 0.611 5.064 4.470 -0.027 0.000 0.274 13 S C 0.026 174.665 174.600 0.066 0.000 1.329 13 S CA -0.723 57.543 58.200 0.110 0.000 1.036 13 S CB 0.707 63.993 63.200 0.144 0.000 0.919 13 S HN 0.804 nan 8.310 nan 0.000 0.515 14 R N 0.627 121.159 120.500 0.053 0.000 2.653 14 R HA 0.368 4.692 4.340 -0.027 0.000 0.269 14 R C -3.162 173.155 176.300 0.029 0.000 1.603 14 R CA -1.618 54.500 56.100 0.029 0.000 1.671 14 R CB 0.114 30.427 30.300 0.022 0.000 1.300 14 R HN 0.385 nan 8.270 nan 0.000 0.668 15 P HA -0.043 nan 4.420 nan 0.000 0.261 15 P C 0.992 178.305 177.300 0.020 0.000 1.173 15 P CA 1.374 64.494 63.100 0.033 0.000 0.760 15 P CB 0.697 32.420 31.700 0.039 0.000 0.783 16 G N 2.452 111.263 108.800 0.019 0.000 2.189 16 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.267 16 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.267 16 G C 0.387 175.292 174.900 0.009 0.000 0.975 16 G CA 0.307 45.414 45.100 0.013 0.000 0.644 16 G HN 0.530 nan 8.290 nan 0.000 0.537 17 L N -0.446 120.784 121.223 0.011 0.000 3.184 17 L HA 0.572 4.895 4.340 -0.027 0.000 0.283 17 L C 1.292 178.168 176.870 0.009 0.000 1.218 17 L CA 0.162 55.006 54.840 0.007 0.000 1.028 17 L CB 0.280 42.341 42.059 0.004 0.000 1.400 17 L HN 1.095 nan 8.230 nan 0.000 0.591 18 G N 0.242 109.051 108.800 0.014 0.000 2.396 18 G HA2 -0.122 3.822 3.960 -0.027 0.000 0.254 18 G HA3 -0.122 3.822 3.960 -0.027 0.000 0.254 18 G C -0.911 174.004 174.900 0.025 0.000 1.248 18 G CA -0.914 44.195 45.100 0.016 0.000 1.033 18 G HN -0.034 nan 8.290 nan 0.000 0.502 19 E N 1.093 121.310 120.200 0.028 0.000 2.390 19 E HA 0.422 4.756 4.350 -0.027 0.000 0.261 19 E C -1.994 174.640 176.600 0.057 0.000 1.076 19 E CA -1.251 55.173 56.400 0.040 0.000 0.905 19 E CB 0.222 29.944 29.700 0.037 0.000 0.984 19 E HN 0.270 nan 8.360 nan 0.000 0.427 20 P HA 0.052 nan 4.420 nan 0.000 0.268 20 P C -0.198 177.175 177.300 0.123 0.000 1.205 20 P CA 0.194 63.359 63.100 0.107 0.000 0.771 20 P CB 0.480 32.266 31.700 0.143 0.000 0.858 21 R N 2.885 123.451 120.500 0.111 0.000 2.308 21 R HA 0.430 4.754 4.340 -0.027 0.000 0.305 21 R C -1.194 175.210 176.300 0.173 0.000 1.053 21 R CA -0.461 55.703 56.100 0.106 0.000 0.957 21 R CB 0.119 30.445 30.300 0.043 0.000 1.022 21 R HN 0.388 nan 8.270 nan 0.000 0.461 22 F N 6.246 126.212 119.950 0.027 0.000 2.477 22 F HA 0.513 5.024 4.527 -0.027 0.000 0.335 22 F C -1.134 174.694 175.800 0.047 0.000 1.130 22 F CA -0.702 57.316 58.000 0.030 0.000 0.948 22 F CB 0.943 39.972 39.000 0.049 0.000 1.154 22 F HN 0.330 nan 8.300 nan 0.000 0.439 23 I N 4.742 125.007 120.570 -0.508 0.000 2.498 23 I HA 0.370 4.524 4.170 -0.027 0.000 0.290 23 I C -0.829 175.003 176.117 -0.474 0.000 1.032 23 I CA -0.789 60.319 61.300 -0.321 0.000 1.073 23 I CB 2.167 40.069 38.000 -0.164 0.000 1.251 23 I HN 0.517 nan 8.210 nan 0.000 0.426 24 S N 5.452 121.030 115.700 -0.202 0.000 2.561 24 S HA 0.720 5.174 4.470 -0.027 0.000 0.303 24 S C -1.078 173.609 174.600 0.144 0.000 1.110 24 S CA -0.444 57.731 58.200 -0.041 0.000 1.034 24 S CB 1.350 64.579 63.200 0.049 0.000 1.010 24 S HN 0.314 nan 8.310 nan 0.000 0.482 25 V N 4.060 124.078 119.914 0.173 0.000 2.487 25 V HA 0.752 4.855 4.120 -0.027 0.000 0.298 25 V C 0.831 176.864 176.094 -0.102 0.000 1.028 25 V CA -0.584 61.708 62.300 -0.014 0.000 0.860 25 V CB 1.599 33.354 31.823 -0.114 0.000 0.991 25 V HN 0.960 nan 8.190 nan 0.000 0.427 26 G N 2.926 111.468 108.800 -0.430 0.000 2.371 26 G HA2 0.652 4.595 3.960 -0.027 0.000 0.326 26 G HA3 0.652 4.595 3.960 -0.027 0.000 0.326 26 G C -1.638 173.014 174.900 -0.413 0.000 1.127 26 G CA -0.282 44.389 45.100 -0.716 0.000 0.885 26 G HN 0.500 nan 8.290 nan 0.000 0.477 27 Y N 0.283 120.651 120.300 0.113 0.000 2.425 27 Y HA 0.485 5.019 4.550 -0.027 0.000 0.344 27 Y C -0.127 175.858 175.900 0.142 0.000 0.969 27 Y CA -0.900 57.325 58.100 0.209 0.000 1.052 27 Y CB 2.716 41.194 38.460 0.030 0.000 1.215 27 Y HN 0.345 nan 8.280 nan 0.000 0.451 28 V N 3.043 123.074 119.914 0.196 0.000 2.417 28 V HA 0.251 4.355 4.120 -0.027 0.000 0.291 28 V C -0.758 175.439 176.094 0.171 0.000 1.024 28 V CA -1.091 61.236 62.300 0.045 0.000 0.861 28 V CB 1.283 33.014 31.823 -0.154 0.000 0.985 28 V HN 0.887 nan 8.190 nan 0.000 0.436 29 D N 4.604 125.107 120.400 0.171 0.000 2.686 29 D HA -0.200 4.423 4.640 -0.027 0.000 0.235 29 D C 0.819 177.222 176.300 0.171 0.000 1.160 29 D CA 1.107 55.214 54.000 0.178 0.000 0.645 29 D CB -1.059 39.856 40.800 0.191 0.000 1.039 29 D HN 0.824 nan 8.370 nan 0.000 0.423 30 N N -2.478 116.321 118.700 0.165 0.000 2.753 30 N HA -0.200 4.523 4.740 -0.027 0.000 0.251 30 N C -0.502 175.163 175.510 0.258 0.000 1.097 30 N CA 1.654 54.764 53.050 0.099 0.000 0.786 30 N CB -1.259 37.232 38.487 0.007 0.000 1.137 30 N HN 0.393 nan 8.380 nan 0.000 0.566 31 T N 0.889 115.663 114.554 0.365 0.000 2.779 31 T HA 0.207 4.541 4.350 -0.027 0.000 0.280 31 T C 0.233 175.148 174.700 0.358 0.000 0.987 31 T CA -0.555 61.776 62.100 0.386 0.000 0.966 31 T CB 2.326 71.408 68.868 0.356 0.000 0.933 31 T HN 0.093 nan 8.240 nan 0.000 0.442 32 E N 2.474 122.796 120.200 0.202 0.000 2.480 32 E HA 0.073 4.407 4.350 -0.027 0.000 0.258 32 E C 0.025 176.610 176.600 -0.025 0.000 0.984 32 E CA 0.077 56.363 56.400 -0.191 0.000 0.930 32 E CB 0.258 29.805 29.700 -0.255 0.000 0.936 32 E HN 0.690 nan 8.360 nan 0.000 0.466 33 F N 4.036 123.804 119.950 -0.303 0.000 2.819 33 F HA 0.235 4.746 4.527 -0.025 0.000 0.325 33 F C -0.546 175.093 175.800 -0.269 0.000 1.041 33 F CA -0.221 57.577 58.000 -0.337 0.000 1.184 33 F CB 0.269 39.036 39.000 -0.390 0.000 1.019 33 F HN 0.133 nan 8.300 nan 0.000 0.590 34 V N -0.163 119.166 119.914 -0.976 0.000 3.007 34 V HA 0.723 4.827 4.120 -0.027 0.000 0.311 34 V C -0.975 175.002 176.094 -0.196 0.000 1.120 34 V CA -1.101 60.883 62.300 -0.525 0.000 0.980 34 V CB 1.897 33.336 31.823 -0.640 0.000 1.033 34 V HN 0.464 nan 8.190 nan 0.000 0.429 35 R N 2.439 122.984 120.500 0.074 0.000 2.584 35 R HA 0.653 4.976 4.340 -0.027 0.000 0.276 35 R C -2.476 173.865 176.300 0.067 0.000 1.046 35 R CA -0.558 55.578 56.100 0.060 0.000 0.906 35 R CB 2.350 32.602 30.300 -0.080 0.000 1.215 35 R HN 0.902 nan 8.270 nan 0.000 0.449 36 F N 3.519 123.299 119.950 -0.283 0.000 2.507 36 F HA 0.461 4.971 4.527 -0.028 0.000 0.325 36 F C -1.267 174.390 175.800 -0.239 0.000 1.116 36 F CA -0.516 57.225 58.000 -0.431 0.000 0.930 36 F CB 1.749 40.191 39.000 -0.930 0.000 1.146 36 F HN 0.476 nan 8.300 nan 0.000 0.447 37 D N 3.018 122.887 120.400 -0.884 0.000 2.686 37 D HA 0.148 4.772 4.640 -0.027 0.000 0.249 37 D C 0.433 176.245 176.300 -0.814 0.000 1.260 37 D CA -0.135 53.505 54.000 -0.600 0.000 0.910 37 D CB 2.088 42.691 40.800 -0.328 0.000 1.323 37 D HN 0.553 nan 8.370 nan 0.000 0.561 38 S N 2.416 117.808 115.700 -0.514 0.000 2.500 38 S HA -0.136 4.317 4.470 -0.027 0.000 0.239 38 S C 0.878 175.367 174.600 -0.185 0.000 0.989 38 S CA 0.745 58.778 58.200 -0.279 0.000 0.951 38 S CB 0.093 63.357 63.200 0.107 0.000 0.759 38 S HN 0.360 nan 8.310 nan 0.000 0.523 39 D N 1.796 122.088 120.400 -0.180 0.000 2.339 39 D HA 0.432 5.056 4.640 -0.027 0.000 0.217 39 D C 0.834 177.050 176.300 -0.142 0.000 1.050 39 D CA 0.424 54.351 54.000 -0.122 0.000 0.856 39 D CB 0.183 40.930 40.800 -0.087 0.000 0.922 39 D HN 0.603 nan 8.370 nan 0.000 0.518 40 A N 0.465 123.160 122.820 -0.209 0.000 2.406 40 A HA 0.063 4.367 4.320 -0.027 0.000 0.243 40 A C 1.510 179.011 177.584 -0.139 0.000 1.082 40 A CA -0.206 51.720 52.037 -0.184 0.000 0.786 40 A CB 0.484 19.337 19.000 -0.244 0.000 1.029 40 A HN 0.097 nan 8.150 nan 0.000 0.495 41 E N 0.581 120.716 120.200 -0.107 0.000 2.058 41 E HA -0.169 4.165 4.350 -0.027 0.000 0.194 41 E C -0.255 176.301 176.600 -0.073 0.000 0.997 41 E CA 1.238 57.591 56.400 -0.078 0.000 0.801 41 E CB -0.037 29.624 29.700 -0.064 0.000 0.746 41 E HN 0.687 nan 8.360 nan 0.000 0.450 42 N N 1.770 120.420 118.700 -0.083 0.000 2.816 42 N HA 0.224 4.947 4.740 -0.027 0.000 0.236 42 N C -2.647 172.809 175.510 -0.090 0.000 1.076 42 N CA -1.408 51.604 53.050 -0.064 0.000 0.902 42 N CB 1.394 39.852 38.487 -0.048 0.000 1.149 42 N HN 0.021 nan 8.380 nan 0.000 0.506 43 P HA 0.102 nan 4.420 nan 0.000 0.259 43 P C -0.080 177.240 177.300 0.033 0.000 1.211 43 P CA 0.454 63.414 63.100 -0.233 0.000 0.810 43 P CB 0.532 32.107 31.700 -0.209 0.000 0.815 44 R N 2.390 122.895 120.500 0.007 0.000 2.710 44 R HA 0.304 4.628 4.340 -0.027 0.000 0.270 44 R C -0.673 175.785 176.300 0.264 0.000 1.021 44 R CA -0.970 55.279 56.100 0.250 0.000 0.889 44 R CB 1.160 31.535 30.300 0.125 0.000 1.243 44 R HN 0.315 nan 8.270 nan 0.000 0.464 45 Y N 1.575 122.102 120.300 0.378 0.000 2.632 45 Y HA -0.026 4.508 4.550 -0.027 0.000 0.329 45 Y C 0.852 176.792 175.900 0.066 0.000 1.174 45 Y CA 0.785 59.065 58.100 0.300 0.000 1.469 45 Y CB 0.587 39.275 38.460 0.380 0.000 1.242 45 Y HN 0.129 nan 8.280 nan 0.000 0.540 46 E N 6.179 126.425 120.200 0.076 0.000 2.221 46 E HA 0.323 4.657 4.350 -0.027 0.000 0.268 46 E C -2.584 173.867 176.600 -0.249 0.000 0.933 46 E CA -2.214 54.019 56.400 -0.280 0.000 0.809 46 E CB 1.524 31.098 29.700 -0.210 0.000 1.190 46 E HN 0.303 nan 8.360 nan 0.000 0.406 47 P HA 0.205 nan 4.420 nan 0.000 0.275 47 P C 0.124 177.323 177.300 -0.169 0.000 1.227 47 P CA -0.216 62.799 63.100 -0.142 0.000 0.781 47 P CB 1.040 32.665 31.700 -0.125 0.000 0.906 48 R N 0.746 121.138 120.500 -0.180 0.000 2.487 48 R HA 0.414 4.737 4.340 -0.027 0.000 0.272 48 R C 0.314 176.502 176.300 -0.187 0.000 0.928 48 R CA -0.142 55.854 56.100 -0.172 0.000 1.077 48 R CB 0.572 30.768 30.300 -0.175 0.000 1.265 48 R HN 0.511 nan 8.270 nan 0.000 0.537 49 A N 1.081 123.714 122.820 -0.312 0.000 2.371 49 A HA 0.499 4.803 4.320 -0.027 0.000 0.311 49 A C 0.769 178.084 177.584 -0.449 0.000 1.068 49 A CA -0.632 51.138 52.037 -0.444 0.000 0.744 49 A CB 1.668 20.147 19.000 -0.868 0.000 1.239 49 A HN -0.146 nan 8.150 nan 0.000 0.435 50 R N 1.885 122.266 120.500 -0.200 0.000 2.119 50 R HA -0.179 4.145 4.340 -0.027 0.000 0.246 50 R C 1.799 178.106 176.300 0.012 0.000 1.146 50 R CA 2.272 58.342 56.100 -0.050 0.000 0.962 50 R CB -0.412 29.922 30.300 0.057 0.000 0.863 50 R HN 0.998 nan 8.270 nan 0.000 0.442 51 W N -0.961 120.387 121.300 0.081 0.000 2.721 51 W HA -0.022 4.623 4.660 -0.025 0.000 0.245 51 W C 0.923 177.516 176.519 0.123 0.000 1.276 51 W CA 0.101 57.498 57.345 0.085 0.000 1.342 51 W CB -0.631 28.868 29.460 0.064 0.000 1.135 51 W HN -0.056 nan 8.180 nan 0.000 0.654 52 M N 1.111 120.625 119.600 -0.143 0.000 2.514 52 M HA -0.001 4.463 4.480 -0.027 0.000 0.258 52 M C 1.559 178.022 176.300 0.271 0.000 1.119 52 M CA 0.903 56.217 55.300 0.023 0.000 1.111 52 M CB -0.794 31.756 32.600 -0.083 0.000 1.390 52 M HN 0.102 nan 8.290 nan 0.000 0.475 53 E N 0.367 120.668 120.200 0.169 0.000 2.409 53 E HA -0.179 4.155 4.350 -0.027 0.000 0.198 53 E C 1.591 178.320 176.600 0.214 0.000 1.024 53 E CA 0.596 57.104 56.400 0.181 0.000 0.861 53 E CB -0.030 29.711 29.700 0.070 0.000 0.788 53 E HN 0.623 nan 8.360 nan 0.000 0.521 54 Q N 0.433 120.357 119.800 0.207 0.000 2.378 54 Q HA -0.019 4.304 4.340 -0.027 0.000 0.205 54 Q C 0.295 176.398 176.000 0.172 0.000 0.954 54 Q CA 0.438 56.347 55.803 0.177 0.000 0.901 54 Q CB 0.265 29.107 28.738 0.173 0.000 0.981 54 Q HN 0.144 nan 8.270 nan 0.000 0.483 55 E N 1.002 121.320 120.200 0.195 0.000 2.373 55 E HA 0.190 4.524 4.350 -0.027 0.000 0.267 55 E C 0.034 176.788 176.600 0.256 0.000 1.032 55 E CA 0.055 56.498 56.400 0.073 0.000 0.889 55 E CB 0.997 30.482 29.700 -0.359 0.000 0.984 55 E HN 0.188 nan 8.360 nan 0.000 0.425 56 G N 2.433 111.337 108.800 0.173 0.000 2.476 56 G HA2 0.234 4.178 3.960 -0.027 0.000 0.286 56 G HA3 0.234 4.178 3.960 -0.027 0.000 0.286 56 G C -1.699 173.409 174.900 0.347 0.000 1.177 56 G CA -1.252 43.996 45.100 0.247 0.000 0.870 56 G HN 0.265 nan 8.290 nan 0.000 0.528 57 P HA -0.173 nan 4.420 nan 0.000 0.218 57 P C 1.407 178.881 177.300 0.290 0.000 1.147 57 P CA 1.348 64.672 63.100 0.374 0.000 0.827 57 P CB 0.311 32.144 31.700 0.222 0.000 0.778 58 E N -2.127 118.199 120.200 0.211 0.000 2.072 58 E HA -0.211 4.122 4.350 -0.027 0.000 0.191 58 E C 1.986 178.662 176.600 0.127 0.000 0.985 58 E CA 0.844 57.335 56.400 0.152 0.000 0.801 58 E CB -0.663 29.116 29.700 0.133 0.000 0.750 58 E HN 0.327 nan 8.360 nan 0.000 0.452 59 Y N 0.221 120.500 120.300 -0.036 0.000 2.128 59 Y HA -0.277 4.256 4.550 -0.027 0.000 0.284 59 Y C 1.712 177.483 175.900 -0.214 0.000 1.154 59 Y CA 1.795 59.773 58.100 -0.203 0.000 1.149 59 Y CB -0.443 37.776 38.460 -0.400 0.000 0.976 59 Y HN 0.071 nan 8.280 nan 0.000 0.505 60 W N 0.490 121.884 121.300 0.156 0.000 2.363 60 W HA -0.134 4.509 4.660 -0.028 0.000 0.296 60 W C 2.488 179.013 176.519 0.010 0.000 1.212 60 W CA 1.191 58.582 57.345 0.077 0.000 1.260 60 W CB -0.401 29.156 29.460 0.161 0.000 1.131 60 W HN 0.151 nan 8.180 nan 0.000 0.530 61 E N 1.111 121.444 120.200 0.223 0.000 2.047 61 E HA -0.227 4.106 4.350 -0.027 0.000 0.191 61 E C 2.200 178.820 176.600 0.034 0.000 0.987 61 E CA 1.593 58.069 56.400 0.126 0.000 0.799 61 E CB -0.295 29.469 29.700 0.107 0.000 0.752 61 E HN 0.128 nan 8.360 nan 0.000 0.449 62 R N -0.000 120.476 120.500 -0.039 0.000 2.096 62 R HA -0.137 4.186 4.340 -0.027 0.000 0.235 62 R C 1.913 178.110 176.300 -0.171 0.000 1.127 62 R CA 1.494 57.533 56.100 -0.103 0.000 0.968 62 R CB -0.062 30.166 30.300 -0.122 0.000 0.861 62 R HN 0.134 nan 8.270 nan 0.000 0.440 63 E N -0.045 119.989 120.200 -0.277 0.000 2.047 63 E HA -0.116 4.218 4.350 -0.027 0.000 0.191 63 E C 1.978 178.639 176.600 0.101 0.000 0.987 63 E CA 1.771 58.012 56.400 -0.265 0.000 0.799 63 E CB -0.489 28.847 29.700 -0.608 0.000 0.752 63 E HN 0.335 nan 8.360 nan 0.000 0.449 64 T N 1.594 116.254 114.554 0.177 0.000 2.803 64 T HA -0.161 4.173 4.350 -0.027 0.000 0.269 64 T C 1.803 176.452 174.700 -0.085 0.000 1.052 64 T CA 1.271 63.428 62.100 0.095 0.000 1.136 64 T CB -0.066 68.909 68.868 0.178 0.000 0.864 64 T HN 0.005 nan 8.240 nan 0.000 0.467 65 Q N 0.825 120.592 119.800 -0.056 0.000 2.172 65 Q HA 0.099 4.422 4.340 -0.027 0.000 0.200 65 Q C 2.242 178.160 176.000 -0.137 0.000 0.964 65 Q CA 1.212 56.963 55.803 -0.085 0.000 0.855 65 Q CB -0.100 28.608 28.738 -0.050 0.000 0.918 65 Q HN 0.454 nan 8.270 nan 0.000 0.444 66 K N -0.508 119.809 120.400 -0.139 0.000 2.097 66 K HA -0.015 4.289 4.320 -0.027 0.000 0.205 66 K C 1.970 178.420 176.600 -0.250 0.000 1.050 66 K CA 1.021 57.212 56.287 -0.159 0.000 0.938 66 K CB -0.133 32.282 32.500 -0.142 0.000 0.718 66 K HN 0.163 nan 8.250 nan 0.000 0.442 67 A N 2.033 124.643 122.820 -0.351 0.000 1.877 67 A HA -0.193 4.110 4.320 -0.027 0.000 0.216 67 A C 1.906 178.954 177.584 -0.892 0.000 1.186 67 A CA 1.534 53.121 52.037 -0.750 0.000 0.620 67 A CB -0.293 17.779 19.000 -1.546 0.000 0.822 67 A HN 0.172 nan 8.150 nan 0.000 0.443 68 K N -0.819 119.201 120.400 -0.634 0.000 2.097 68 K HA -0.082 4.222 4.320 -0.027 0.000 0.206 68 K C 2.073 178.490 176.600 -0.305 0.000 1.049 68 K CA 1.016 57.095 56.287 -0.347 0.000 0.933 68 K CB -0.391 32.026 32.500 -0.138 0.000 0.717 68 K HN 0.476 nan 8.250 nan 0.000 0.442 69 G N 1.332 109.970 108.800 -0.270 0.000 2.408 69 G HA2 -0.216 3.727 3.960 -0.027 0.000 0.217 69 G HA3 -0.216 3.727 3.960 -0.027 0.000 0.217 69 G C 1.345 176.113 174.900 -0.219 0.000 1.150 69 G CA 0.557 45.543 45.100 -0.191 0.000 0.776 69 G HN 0.198 nan 8.290 nan 0.000 0.542 70 N N 0.252 118.737 118.700 -0.358 0.000 2.376 70 N HA -0.027 4.696 4.740 -0.027 0.000 0.177 70 N C 1.974 177.022 175.510 -0.769 0.000 1.024 70 N CA 0.641 53.475 53.050 -0.359 0.000 0.893 70 N CB -0.062 38.254 38.487 -0.285 0.000 0.980 70 N HN 0.571 nan 8.380 nan 0.000 0.439 71 E N 0.935 120.418 120.200 -1.194 0.000 2.085 71 E HA -0.213 4.120 4.350 -0.027 0.000 0.194 71 E C 1.220 177.658 176.600 -0.270 0.000 0.994 71 E CA 1.139 56.991 56.400 -0.913 0.000 0.801 71 E CB 0.278 29.698 29.700 -0.467 0.000 0.743 71 E HN 0.227 nan 8.360 nan 0.000 0.453 72 Q N 0.155 119.841 119.800 -0.190 0.000 2.083 72 Q HA -0.104 4.219 4.340 -0.027 0.000 0.198 72 Q C 2.487 178.482 176.000 -0.008 0.000 0.969 72 Q CA 1.644 57.407 55.803 -0.065 0.000 0.838 72 Q CB -0.558 28.143 28.738 -0.062 0.000 0.900 72 Q HN 0.365 nan 8.270 nan 0.000 0.436 73 S N -0.098 115.605 115.700 0.006 0.000 2.382 73 S HA -0.079 4.374 4.470 -0.027 0.000 0.228 73 S C 1.982 176.653 174.600 0.118 0.000 1.027 73 S CA 0.692 58.929 58.200 0.061 0.000 0.991 73 S CB -0.673 62.572 63.200 0.075 0.000 0.823 73 S HN 0.272 nan 8.310 nan 0.000 0.469 74 F N 1.936 121.870 119.950 -0.027 0.000 2.234 74 F HA 0.111 4.621 4.527 -0.028 0.000 0.299 74 F C 2.965 178.801 175.800 0.060 0.000 1.087 74 F CA 0.989 59.035 58.000 0.077 0.000 1.340 74 F CB -0.189 38.946 39.000 0.225 0.000 1.031 74 F HN 0.146 nan 8.300 nan 0.000 0.500 75 R N 0.602 121.221 120.500 0.199 0.000 2.096 75 R HA -0.182 4.141 4.340 -0.027 0.000 0.240 75 R C 2.090 178.417 176.300 0.045 0.000 1.139 75 R CA 2.005 58.172 56.100 0.112 0.000 0.952 75 R CB -0.689 29.654 30.300 0.071 0.000 0.854 75 R HN 0.168 nan 8.270 nan 0.000 0.436 76 V N 1.663 121.585 119.914 0.013 0.000 2.295 76 V HA -0.253 3.851 4.120 -0.027 0.000 0.246 76 V C 1.898 177.937 176.094 -0.092 0.000 1.049 76 V CA 2.125 64.403 62.300 -0.038 0.000 1.024 76 V CB -0.585 31.214 31.823 -0.040 0.000 0.648 76 V HN 0.352 nan 8.190 nan 0.000 0.447 77 D N 0.176 120.509 120.400 -0.112 0.000 2.133 77 D HA -0.178 4.446 4.640 -0.027 0.000 0.195 77 D C 2.143 178.315 176.300 -0.214 0.000 0.997 77 D CA 1.359 55.230 54.000 -0.215 0.000 0.840 77 D CB -0.322 40.298 40.800 -0.299 0.000 0.947 77 D HN 0.352 nan 8.370 nan 0.000 0.452 78 L N 0.472 121.647 121.223 -0.080 0.000 2.012 78 L HA -0.178 4.145 4.340 -0.027 0.000 0.210 78 L C 2.670 179.491 176.870 -0.082 0.000 1.073 78 L CA 1.311 56.136 54.840 -0.024 0.000 0.748 78 L CB -0.265 41.852 42.059 0.097 0.000 0.891 78 L HN -0.021 nan 8.230 nan 0.000 0.431 79 R N -0.696 119.757 120.500 -0.077 0.000 2.081 79 R HA -0.171 4.152 4.340 -0.027 0.000 0.235 79 R C 2.383 178.569 176.300 -0.189 0.000 1.131 79 R CA 1.914 57.957 56.100 -0.095 0.000 0.960 79 R CB -0.919 29.343 30.300 -0.063 0.000 0.856 79 R HN 0.456 nan 8.270 nan 0.000 0.436 80 T N 0.412 114.797 114.554 -0.282 0.000 2.915 80 T HA -0.033 4.301 4.350 -0.027 0.000 0.269 80 T C 1.923 176.178 174.700 -0.741 0.000 1.071 80 T CA 0.823 62.636 62.100 -0.479 0.000 1.132 80 T CB -0.076 68.482 68.868 -0.517 0.000 0.878 80 T HN 0.142 nan 8.240 nan 0.000 0.479 81 L N 0.152 121.013 121.223 -0.603 0.000 2.156 81 L HA 0.110 4.434 4.340 -0.027 0.000 0.208 81 L C 2.735 179.488 176.870 -0.194 0.000 1.095 81 L CA 0.780 55.302 54.840 -0.529 0.000 0.770 81 L CB -0.577 41.029 42.059 -0.755 0.000 0.914 81 L HN 0.295 nan 8.230 nan 0.000 0.439 82 L N -0.152 120.971 121.223 -0.166 0.000 2.079 82 L HA -0.165 4.159 4.340 -0.027 0.000 0.210 82 L C 2.666 179.522 176.870 -0.022 0.000 1.081 82 L CA 1.453 56.256 54.840 -0.061 0.000 0.752 82 L CB -1.175 40.852 42.059 -0.055 0.000 0.896 82 L HN 0.327 nan 8.230 nan 0.000 0.433 83 G N -0.922 107.824 108.800 -0.089 0.000 2.414 83 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.215 83 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.215 83 G C 1.315 176.245 174.900 0.050 0.000 1.188 83 G CA 0.396 45.474 45.100 -0.036 0.000 0.783 83 G HN 0.180 nan 8.290 nan 0.000 0.537 84 Y N -0.035 120.166 120.300 -0.164 0.000 2.193 84 Y HA -0.086 4.448 4.550 -0.028 0.000 0.285 84 Y C 2.209 177.900 175.900 -0.349 0.000 1.166 84 Y CA 0.311 58.229 58.100 -0.304 0.000 1.181 84 Y CB -0.879 37.301 38.460 -0.468 0.000 0.976 84 Y HN 0.334 nan 8.280 nan 0.000 0.520 85 Y N -0.608 119.747 120.300 0.092 0.000 2.458 85 Y HA 0.143 4.676 4.550 -0.028 0.000 0.256 85 Y C 0.891 176.820 175.900 0.048 0.000 1.159 85 Y CA -0.312 57.832 58.100 0.073 0.000 1.261 85 Y CB -0.332 38.187 38.460 0.098 0.000 1.119 85 Y HN 0.066 nan 8.280 nan 0.000 0.524 86 N N 1.790 120.573 118.700 0.138 0.000 2.705 86 N HA -0.241 4.483 4.740 -0.027 0.000 0.255 86 N C -1.018 174.552 175.510 0.101 0.000 1.008 86 N CA 0.596 53.701 53.050 0.092 0.000 0.742 86 N CB -0.866 37.664 38.487 0.071 0.000 0.906 86 N HN 0.506 nan 8.380 nan 0.000 0.541 87 Q N -0.258 119.599 119.800 0.095 0.000 2.301 87 Q HA 0.516 4.840 4.340 -0.027 0.000 0.267 87 Q C 0.202 176.245 176.000 0.072 0.000 1.035 87 Q CA -0.682 55.173 55.803 0.086 0.000 0.856 87 Q CB 1.371 30.135 28.738 0.044 0.000 1.337 87 Q HN 0.516 nan 8.270 nan 0.000 0.450 88 S N 0.461 116.218 115.700 0.096 0.000 2.593 88 S HA 0.135 4.588 4.470 -0.027 0.000 0.269 88 S C 0.473 175.131 174.600 0.097 0.000 1.334 88 S CA -0.517 57.732 58.200 0.082 0.000 1.015 88 S CB 0.844 64.089 63.200 0.075 0.000 0.912 88 S HN 0.587 nan 8.310 nan 0.000 0.541 89 K N 0.884 121.327 120.400 0.070 0.000 2.525 89 K HA 0.065 4.369 4.320 -0.027 0.000 0.192 89 K C 1.903 178.551 176.600 0.079 0.000 1.029 89 K CA 0.585 56.915 56.287 0.072 0.000 1.029 89 K CB -0.439 32.088 32.500 0.045 0.000 0.814 89 K HN 0.824 nan 8.250 nan 0.000 0.503 90 G N 1.128 109.973 108.800 0.075 0.000 2.464 90 G HA2 -0.050 3.894 3.960 -0.027 0.000 0.217 90 G HA3 -0.050 3.894 3.960 -0.027 0.000 0.217 90 G C 0.646 175.576 174.900 0.051 0.000 1.138 90 G CA 0.171 45.303 45.100 0.055 0.000 0.793 90 G HN 0.307 nan 8.290 nan 0.000 0.539 91 G N -0.305 108.547 108.800 0.086 0.000 2.425 91 G HA2 0.409 4.353 3.960 -0.027 0.000 0.302 91 G HA3 0.409 4.353 3.960 -0.027 0.000 0.302 91 G C -0.339 174.520 174.900 -0.068 0.000 1.159 91 G CA -0.036 45.058 45.100 -0.010 0.000 0.865 91 G HN 0.186 nan 8.290 nan 0.000 0.515 92 S N 0.417 115.983 115.700 -0.224 0.000 2.489 92 S HA 0.431 4.885 4.470 -0.027 0.000 0.277 92 S C -0.330 173.994 174.600 -0.460 0.000 1.230 92 S CA -0.665 57.419 58.200 -0.193 0.000 1.053 92 S CB -0.019 63.108 63.200 -0.123 0.000 0.955 92 S HN 0.568 nan 8.310 nan 0.000 0.488 93 H N 1.788 120.856 119.070 -0.004 0.000 2.865 93 H HA 0.505 5.044 4.556 -0.028 0.000 0.372 93 H C -0.298 175.027 175.328 -0.006 0.000 1.173 93 H CA -0.637 55.375 56.048 -0.060 0.000 1.147 93 H CB 1.904 31.664 29.762 -0.003 0.000 1.805 93 H HN 0.710 nan 8.280 nan 0.000 0.553 94 T N -0.260 114.321 114.554 0.045 0.000 2.861 94 T HA 0.653 4.987 4.350 -0.027 0.000 0.287 94 T C -0.182 174.630 174.700 0.186 0.000 1.003 94 T CA -0.776 61.381 62.100 0.095 0.000 0.977 94 T CB 0.873 69.757 68.868 0.027 0.000 0.996 94 T HN 0.354 nan 8.240 nan 0.000 0.448 95 I N 2.254 122.984 120.570 0.268 0.000 2.404 95 I HA 0.429 4.583 4.170 -0.027 0.000 0.293 95 I C -0.076 176.197 176.117 0.259 0.000 0.992 95 I CA -0.789 60.698 61.300 0.311 0.000 1.149 95 I CB 2.046 40.248 38.000 0.337 0.000 1.315 95 I HN 0.611 nan 8.210 nan 0.000 0.446 96 Q N 4.716 124.636 119.800 0.200 0.000 2.394 96 Q HA 0.760 5.084 4.340 -0.027 0.000 0.273 96 Q C -1.512 174.500 176.000 0.020 0.000 1.089 96 Q CA -0.836 55.030 55.803 0.106 0.000 0.812 96 Q CB 3.533 32.310 28.738 0.065 0.000 1.353 96 Q HN 0.397 nan 8.270 nan 0.000 0.438 97 V N 2.347 122.218 119.914 -0.072 0.000 2.760 97 V HA 0.559 4.662 4.120 -0.027 0.000 0.309 97 V C -0.838 175.150 176.094 -0.175 0.000 1.077 97 V CA -0.669 61.497 62.300 -0.223 0.000 0.910 97 V CB 1.973 33.597 31.823 -0.332 0.000 1.008 97 V HN 0.668 nan 8.190 nan 0.000 0.424 98 I N 2.878 123.345 120.570 -0.172 0.000 2.418 98 I HA 0.606 4.760 4.170 -0.027 0.000 0.287 98 I C -0.090 176.117 176.117 0.149 0.000 1.008 98 I CA 0.124 61.308 61.300 -0.193 0.000 1.104 98 I CB 1.971 39.685 38.000 -0.476 0.000 1.264 98 I HN 0.646 nan 8.210 nan 0.000 0.438 99 S N 3.357 119.235 115.700 0.297 0.000 2.599 99 S HA 0.994 5.448 4.470 -0.027 0.000 0.294 99 S C -0.072 174.775 174.600 0.412 0.000 1.094 99 S CA -0.712 57.706 58.200 0.364 0.000 0.931 99 S CB 2.354 65.741 63.200 0.311 0.000 1.093 99 S HN 1.017 nan 8.310 nan 0.000 0.488 100 G N -0.267 108.626 108.800 0.154 0.000 2.369 100 G HA2 0.387 4.331 3.960 -0.027 0.000 0.293 100 G HA3 0.387 4.331 3.960 -0.027 0.000 0.293 100 G C -1.247 173.337 174.900 -0.527 0.000 1.301 100 G CA -0.219 44.884 45.100 0.005 0.000 0.913 100 G HN 1.568 nan 8.290 nan 0.000 0.540 101 c N -1.340 117.095 118.600 -0.275 0.000 2.698 101 c HA 0.904 5.458 4.570 -0.027 0.000 0.309 101 c C -0.548 173.514 174.090 -0.046 0.000 1.186 101 c CA -1.112 55.075 56.329 -0.237 0.000 1.474 101 c CB 1.175 43.611 42.510 -0.122 0.000 2.020 101 c HN 0.920 nan 8.230 nan 0.000 0.474 102 E N 1.317 121.524 120.200 0.011 0.000 2.171 102 E HA 0.639 4.973 4.350 -0.027 0.000 0.271 102 E C -0.024 176.608 176.600 0.054 0.000 0.916 102 E CA -0.565 55.895 56.400 0.099 0.000 0.774 102 E CB 2.158 31.960 29.700 0.171 0.000 1.128 102 E HN 0.813 nan 8.360 nan 0.000 0.403 103 V N -0.196 119.753 119.914 0.058 0.000 3.103 103 V HA 0.896 5.000 4.120 -0.027 0.000 0.318 103 V C 0.405 176.513 176.094 0.022 0.000 1.114 103 V CA -0.666 61.657 62.300 0.039 0.000 1.020 103 V CB 1.540 33.392 31.823 0.049 0.000 1.085 103 V HN 0.647 nan 8.190 nan 0.000 0.446 104 G N 0.042 108.849 108.800 0.012 0.000 2.557 104 G HA2 0.448 4.391 3.960 -0.027 0.000 0.302 104 G HA3 0.448 4.391 3.960 -0.027 0.000 0.302 104 G C 0.600 175.506 174.900 0.010 0.000 1.311 104 G CA 0.064 45.157 45.100 -0.011 0.000 1.030 104 G HN 0.919 nan 8.290 nan 0.000 0.509 105 S N 0.029 115.723 115.700 -0.009 0.000 2.474 105 S HA -0.096 4.357 4.470 -0.027 0.000 0.235 105 S C 1.702 176.320 174.600 0.029 0.000 0.997 105 S CA 1.474 59.688 58.200 0.024 0.000 0.949 105 S CB -0.108 63.091 63.200 -0.001 0.000 0.766 105 S HN 0.759 nan 8.310 nan 0.000 0.517 106 D N -0.021 120.386 120.400 0.012 0.000 2.350 106 D HA 0.192 4.816 4.640 -0.027 0.000 0.213 106 D C 1.315 177.616 176.300 0.002 0.000 1.031 106 D CA 0.771 54.773 54.000 0.003 0.000 0.861 106 D CB -0.562 40.236 40.800 -0.005 0.000 0.926 106 D HN 0.339 nan 8.370 nan 0.000 0.520 107 G N 0.363 109.172 108.800 0.015 0.000 2.176 107 G HA2 -0.301 3.643 3.960 -0.027 0.000 0.253 107 G HA3 -0.301 3.643 3.960 -0.027 0.000 0.253 107 G C 0.268 175.165 174.900 -0.004 0.000 0.979 107 G CA -0.081 45.024 45.100 0.008 0.000 0.641 107 G HN 0.404 nan 8.290 nan 0.000 0.530 108 R N -0.220 120.277 120.500 -0.005 0.000 2.490 108 R HA 0.443 4.767 4.340 -0.027 0.000 0.280 108 R C 0.526 176.823 176.300 -0.005 0.000 1.077 108 R CA -0.748 55.346 56.100 -0.010 0.000 1.065 108 R CB 1.104 31.398 30.300 -0.010 0.000 1.003 108 R HN 0.310 nan 8.270 nan 0.000 0.470 109 L N 3.274 124.491 121.223 -0.011 0.000 2.559 109 L HA -0.065 4.259 4.340 -0.027 0.000 0.274 109 L C 0.682 177.553 176.870 0.001 0.000 1.205 109 L CA 0.795 55.630 54.840 -0.009 0.000 0.907 109 L CB 0.309 42.355 42.059 -0.021 0.000 1.153 109 L HN 0.662 nan 8.230 nan 0.000 0.490 110 L N 3.973 125.204 121.223 0.013 0.000 2.269 110 L HA 0.314 4.637 4.340 -0.027 0.000 0.200 110 L C 0.825 177.718 176.870 0.039 0.000 1.069 110 L CA 0.097 54.952 54.840 0.024 0.000 0.804 110 L CB 0.108 42.185 42.059 0.030 0.000 0.987 110 L HN 0.664 nan 8.230 nan 0.000 0.468 111 R N -0.759 119.774 120.500 0.056 0.000 2.561 111 R HA 0.476 4.800 4.340 -0.027 0.000 0.266 111 R C -1.196 175.122 176.300 0.031 0.000 1.091 111 R CA -0.359 55.794 56.100 0.089 0.000 0.927 111 R CB 1.865 32.270 30.300 0.176 0.000 1.240 111 R HN 0.035 nan 8.270 nan 0.000 0.449 112 G N 2.760 111.560 108.800 -0.000 0.000 2.452 112 G HA2 0.605 4.548 3.960 -0.027 0.000 0.324 112 G HA3 0.605 4.548 3.960 -0.027 0.000 0.324 112 G C -1.646 173.240 174.900 -0.023 0.000 1.214 112 G CA -0.468 44.547 45.100 -0.142 0.000 0.947 112 G HN 0.484 nan 8.290 nan 0.000 0.478 113 Y N -0.860 119.515 120.300 0.124 0.000 2.581 113 Y HA 0.798 5.330 4.550 -0.030 0.000 0.345 113 Y C -0.493 175.516 175.900 0.182 0.000 1.036 113 Y CA -1.775 56.404 58.100 0.132 0.000 1.042 113 Y CB 2.311 40.841 38.460 0.116 0.000 1.289 113 Y HN 0.535 nan 8.280 nan 0.000 0.471 114 Q N 1.545 121.583 119.800 0.396 0.000 2.526 114 Q HA 0.401 4.725 4.340 -0.027 0.000 0.238 114 Q C -2.108 174.162 176.000 0.451 0.000 0.866 114 Q CA -0.330 55.712 55.803 0.398 0.000 0.801 114 Q CB 1.579 30.566 28.738 0.416 0.000 1.380 114 Q HN 0.811 nan 8.270 nan 0.000 0.446 115 Q N 2.344 122.353 119.800 0.349 0.000 2.337 115 Q HA 0.531 4.855 4.340 -0.027 0.000 0.266 115 Q C -1.314 174.871 176.000 0.308 0.000 1.023 115 Q CA -0.749 55.258 55.803 0.340 0.000 0.829 115 Q CB 2.113 30.962 28.738 0.186 0.000 1.306 115 Q HN 0.525 nan 8.270 nan 0.000 0.449 116 Y N 0.256 120.731 120.300 0.292 0.000 2.487 116 Y HA 0.752 5.286 4.550 -0.027 0.000 0.337 116 Y C -0.262 175.799 175.900 0.269 0.000 1.076 116 Y CA -0.799 57.473 58.100 0.286 0.000 1.115 116 Y CB 2.144 40.817 38.460 0.355 0.000 1.235 116 Y HN 0.683 nan 8.280 nan 0.000 0.468 117 A N 2.017 125.053 122.820 0.360 0.000 2.449 117 A HA 0.650 4.953 4.320 -0.027 0.000 0.302 117 A C -2.414 175.361 177.584 0.318 0.000 1.048 117 A CA -0.651 51.574 52.037 0.314 0.000 0.708 117 A CB 1.045 20.157 19.000 0.186 0.000 1.274 117 A HN 0.615 nan 8.150 nan 0.000 0.410 118 Y N 1.415 121.807 120.300 0.153 0.000 2.341 118 Y HA 0.434 4.967 4.550 -0.028 0.000 0.338 118 Y C -0.122 175.802 175.900 0.040 0.000 0.965 118 Y CA -0.847 57.285 58.100 0.052 0.000 1.108 118 Y CB 1.077 39.532 38.460 -0.010 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.439 124.606 120.400 -0.388 0.000 2.737 119 D HA -0.193 4.431 4.640 -0.027 0.000 0.233 119 D C 1.168 177.394 176.300 -0.123 0.000 1.155 119 D CA 1.944 55.743 54.000 -0.335 0.000 0.667 119 D CB -1.167 39.325 40.800 -0.513 0.000 1.060 119 D HN 1.227 nan 8.370 nan 0.000 0.427 120 G N -2.093 106.689 108.800 -0.031 0.000 2.179 120 G HA2 -0.336 3.608 3.960 -0.027 0.000 0.260 120 G HA3 -0.336 3.608 3.960 -0.027 0.000 0.260 120 G C 0.453 175.378 174.900 0.043 0.000 0.977 120 G CA 0.350 45.457 45.100 0.011 0.000 0.641 120 G HN 0.616 nan 8.290 nan 0.000 0.533 121 C N 0.872 120.214 119.300 0.072 0.000 2.456 121 C HA 0.613 5.057 4.460 -0.027 0.000 0.325 121 C C 0.219 175.318 174.990 0.182 0.000 1.217 121 C CA -1.223 57.858 59.018 0.107 0.000 1.687 121 C CB 1.434 29.231 27.740 0.095 0.000 2.270 121 C HN 0.458 nan 8.230 nan 0.000 0.499 122 D N 0.543 121.043 120.400 0.166 0.000 2.629 122 D HA -0.011 4.613 4.640 -0.027 0.000 0.228 122 D C -0.033 176.439 176.300 0.286 0.000 1.127 122 D CA 0.767 54.890 54.000 0.206 0.000 0.855 122 D CB 0.385 41.272 40.800 0.145 0.000 1.180 122 D HN 0.721 nan 8.370 nan 0.000 0.484 123 Y N 2.541 122.960 120.300 0.199 0.000 2.740 123 Y HA 0.397 4.931 4.550 -0.028 0.000 0.257 123 Y C 0.128 176.104 175.900 0.127 0.000 1.064 123 Y CA -0.029 58.181 58.100 0.184 0.000 1.351 123 Y CB 0.676 39.271 38.460 0.226 0.000 1.439 123 Y HN 0.422 nan 8.280 nan 0.000 0.488 124 I N 0.783 121.519 120.570 0.276 0.000 2.752 124 I HA 0.665 4.819 4.170 -0.027 0.000 0.295 124 I C -1.857 174.515 176.117 0.426 0.000 1.219 124 I CA -0.994 60.420 61.300 0.190 0.000 1.030 124 I CB 2.095 40.078 38.000 -0.028 0.000 1.259 124 I HN 0.175 nan 8.210 nan 0.000 0.423 125 A N 6.160 129.240 122.820 0.433 0.000 2.486 125 A HA 0.656 4.959 4.320 -0.027 0.000 0.300 125 A C -1.648 176.239 177.584 0.504 0.000 1.048 125 A CA -0.533 51.785 52.037 0.467 0.000 0.696 125 A CB 1.657 20.836 19.000 0.297 0.000 1.278 125 A HN 0.666 nan 8.150 nan 0.000 0.405 126 L N 2.096 123.576 121.223 0.427 0.000 2.416 126 L HA 0.266 4.590 4.340 -0.027 0.000 0.272 126 L C 0.111 176.990 176.870 0.015 0.000 1.161 126 L CA 0.081 54.920 54.840 -0.002 0.000 0.845 126 L CB 0.136 42.097 42.059 -0.164 0.000 1.119 126 L HN 0.717 nan 8.230 nan 0.000 0.464 127 N N 2.852 121.502 118.700 -0.084 0.000 2.381 127 N HA 0.005 4.728 4.740 -0.027 0.000 0.254 127 N C 0.757 176.252 175.510 -0.025 0.000 1.264 127 N CA -0.316 52.721 53.050 -0.023 0.000 0.942 127 N CB 0.713 39.181 38.487 -0.032 0.000 1.190 127 N HN 0.634 nan 8.380 nan 0.000 0.495 128 E N 0.641 120.847 120.200 0.009 0.000 2.136 128 E HA -0.244 4.089 4.350 -0.027 0.000 0.202 128 E C 0.770 177.364 176.600 -0.011 0.000 1.019 128 E CA 1.800 58.211 56.400 0.017 0.000 0.819 128 E CB -0.136 29.576 29.700 0.021 0.000 0.739 128 E HN 0.646 nan 8.360 nan 0.000 0.458 129 D N -0.099 120.281 120.400 -0.032 0.000 2.351 129 D HA -0.185 4.438 4.640 -0.027 0.000 0.216 129 D C 0.826 177.084 176.300 -0.069 0.000 0.968 129 D CA 0.559 54.533 54.000 -0.044 0.000 0.899 129 D CB -0.333 40.441 40.800 -0.045 0.000 0.907 129 D HN 0.390 nan 8.370 nan 0.000 0.514 130 L N -1.930 119.232 121.223 -0.101 0.000 4.232 130 L HA -0.297 4.027 4.340 -0.027 0.000 0.415 130 L C 1.092 177.846 176.870 -0.193 0.000 1.168 130 L CA 0.932 55.688 54.840 -0.140 0.000 0.966 130 L CB -1.787 40.227 42.059 -0.076 0.000 2.052 130 L HN 0.161 nan 8.230 nan 0.000 0.887 131 K N -1.758 118.510 120.400 -0.220 0.000 2.548 131 K HA 0.224 4.528 4.320 -0.027 0.000 0.209 131 K C 0.518 176.952 176.600 -0.276 0.000 1.420 131 K CA 0.560 56.728 56.287 -0.200 0.000 0.985 131 K CB 1.140 33.584 32.500 -0.094 0.000 1.249 131 K HN 0.194 nan 8.250 nan 0.000 0.557 132 T N 0.180 114.554 114.554 -0.300 0.000 2.918 132 T HA 0.421 4.755 4.350 -0.027 0.000 0.286 132 T C -1.138 173.341 174.700 -0.368 0.000 1.026 132 T CA -0.573 61.389 62.100 -0.231 0.000 1.031 132 T CB 1.164 69.995 68.868 -0.061 0.000 1.046 132 T HN 0.049 nan 8.240 nan 0.000 0.479 133 W N 0.629 121.983 121.300 0.089 0.000 2.606 133 W HA 0.527 5.171 4.660 -0.026 0.000 0.332 133 W C -0.025 176.531 176.519 0.062 0.000 1.052 133 W CA -0.719 56.689 57.345 0.105 0.000 1.223 133 W CB 1.196 30.736 29.460 0.133 0.000 1.383 133 W HN 0.377 nan 8.180 nan 0.000 0.524 134 T N 2.730 117.467 114.554 0.306 0.000 2.788 134 T HA 0.588 4.922 4.350 -0.027 0.000 0.296 134 T C -0.084 174.695 174.700 0.131 0.000 1.009 134 T CA -0.442 61.762 62.100 0.172 0.000 0.949 134 T CB 0.500 69.445 68.868 0.128 0.000 0.946 134 T HN 0.491 nan 8.240 nan 0.000 0.453 135 A N 2.264 125.107 122.820 0.038 0.000 2.310 135 A HA 0.757 5.060 4.320 -0.027 0.000 0.299 135 A C 1.231 178.770 177.584 -0.075 0.000 1.147 135 A CA -0.502 51.479 52.037 -0.094 0.000 0.818 135 A CB 0.495 19.385 19.000 -0.182 0.000 1.096 135 A HN 0.930 nan 8.150 nan 0.000 0.495 136 A N 1.430 124.186 122.820 -0.107 0.000 2.169 136 A HA 0.417 4.721 4.320 -0.027 0.000 0.210 136 A C 0.468 178.034 177.584 -0.030 0.000 1.168 136 A CA 1.273 53.293 52.037 -0.028 0.000 0.813 136 A CB -0.161 18.860 19.000 0.035 0.000 0.861 136 A HN 0.933 nan 8.150 nan 0.000 0.481 137 D N -3.793 116.549 120.400 -0.095 0.000 2.759 137 D HA 0.280 4.904 4.640 -0.027 0.000 0.321 137 D C 0.626 176.836 176.300 -0.150 0.000 1.267 137 D CA -0.654 53.310 54.000 -0.059 0.000 0.933 137 D CB -0.126 40.709 40.800 0.060 0.000 1.431 137 D HN -0.177 nan 8.370 nan 0.000 0.504 138 M N 0.095 119.618 119.600 -0.129 0.000 2.159 138 M HA -0.011 4.453 4.480 -0.027 0.000 0.263 138 M C 2.053 178.163 176.300 -0.316 0.000 1.063 138 M CA 1.893 57.077 55.300 -0.193 0.000 1.110 138 M CB -1.364 31.146 32.600 -0.149 0.000 1.374 138 M HN 0.686 nan 8.290 nan 0.000 0.411 139 A N 0.598 123.199 122.820 -0.364 0.000 1.883 139 A HA -0.062 4.241 4.320 -0.027 0.000 0.217 139 A C 2.414 179.697 177.584 -0.503 0.000 1.186 139 A CA 2.289 54.013 52.037 -0.521 0.000 0.624 139 A CB -0.970 17.607 19.000 -0.706 0.000 0.822 139 A HN 0.500 nan 8.150 nan 0.000 0.444 140 A N -0.603 121.863 122.820 -0.589 0.000 2.070 140 A HA 0.032 4.336 4.320 -0.027 0.000 0.220 140 A C 2.078 179.324 177.584 -0.564 0.000 1.159 140 A CA 1.267 52.756 52.037 -0.913 0.000 0.656 140 A CB -0.534 17.781 19.000 -1.141 0.000 0.800 140 A HN 0.496 nan 8.150 nan 0.000 0.453 141 L N -0.580 120.394 121.223 -0.415 0.000 2.141 141 L HA -0.181 4.143 4.340 -0.027 0.000 0.209 141 L C 2.364 179.039 176.870 -0.324 0.000 1.094 141 L CA 1.129 55.785 54.840 -0.306 0.000 0.763 141 L CB -0.541 41.376 42.059 -0.236 0.000 0.908 141 L HN 0.427 nan 8.230 nan 0.000 0.437 142 I N -0.604 119.700 120.570 -0.444 0.000 2.179 142 I HA -0.287 3.867 4.170 -0.027 0.000 0.242 142 I C 2.503 178.390 176.117 -0.384 0.000 1.088 142 I CA 1.614 62.639 61.300 -0.458 0.000 1.357 142 I CB -0.750 36.742 38.000 -0.847 0.000 1.051 142 I HN 0.226 nan 8.210 nan 0.000 0.409 143 T N 0.696 114.965 114.554 -0.474 0.000 2.708 143 T HA -0.241 4.093 4.350 -0.027 0.000 0.266 143 T C 1.913 176.110 174.700 -0.839 0.000 1.037 143 T CA 1.684 63.357 62.100 -0.713 0.000 1.146 143 T CB -0.263 68.127 68.868 -0.796 0.000 0.865 143 T HN 0.306 nan 8.240 nan 0.000 0.435 144 K N 0.189 120.220 120.400 -0.615 0.000 2.020 144 K HA -0.289 4.015 4.320 -0.027 0.000 0.212 144 K C 2.282 178.757 176.600 -0.210 0.000 1.050 144 K CA 2.112 58.148 56.287 -0.418 0.000 0.929 144 K CB -0.290 32.091 32.500 -0.199 0.000 0.714 144 K HN 0.458 nan 8.250 nan 0.000 0.443 145 H N 0.537 119.473 119.070 -0.222 0.000 2.353 145 H HA -0.089 4.451 4.556 -0.027 0.000 0.300 145 H C 2.053 177.324 175.328 -0.094 0.000 1.090 145 H CA 2.294 58.269 56.048 -0.121 0.000 1.327 145 H CB 0.047 29.733 29.762 -0.128 0.000 1.383 145 H HN 0.193 nan 8.280 nan 0.000 0.508 146 K N -0.598 119.688 120.400 -0.191 0.000 2.063 146 K HA -0.168 4.136 4.320 -0.027 0.000 0.208 146 K C 1.559 178.144 176.600 -0.025 0.000 1.048 146 K CA 1.584 57.775 56.287 -0.160 0.000 0.928 146 K CB -0.194 32.201 32.500 -0.174 0.000 0.713 146 K HN 0.369 nan 8.250 nan 0.000 0.442 147 W N 1.516 122.654 121.300 -0.270 0.000 2.518 147 W HA 0.038 4.681 4.660 -0.028 0.000 0.273 147 W C 1.735 178.203 176.519 -0.085 0.000 1.247 147 W CA 0.340 57.530 57.345 -0.259 0.000 1.288 147 W CB -0.462 28.636 29.460 -0.604 0.000 1.107 147 W HN 0.248 nan 8.180 nan 0.000 0.586 148 E N -0.142 120.132 120.200 0.123 0.000 2.072 148 E HA -0.207 4.127 4.350 -0.027 0.000 0.191 148 E C 2.149 178.768 176.600 0.032 0.000 0.985 148 E CA 1.119 57.605 56.400 0.145 0.000 0.801 148 E CB -0.007 29.749 29.700 0.094 0.000 0.750 148 E HN 0.073 nan 8.360 nan 0.000 0.452 149 Q N -0.165 119.571 119.800 -0.106 0.000 2.119 149 Q HA -0.037 4.287 4.340 -0.027 0.000 0.201 149 Q C 1.927 177.916 176.000 -0.019 0.000 0.972 149 Q CA 1.316 57.052 55.803 -0.112 0.000 0.847 149 Q CB -0.258 28.342 28.738 -0.229 0.000 0.903 149 Q HN 0.232 nan 8.270 nan 0.000 0.433 150 A N -0.101 122.732 122.820 0.021 0.000 2.208 150 A HA 0.326 4.630 4.320 -0.027 0.000 0.209 150 A C 1.338 178.952 177.584 0.051 0.000 1.161 150 A CA 0.804 52.865 52.037 0.040 0.000 0.782 150 A CB -0.408 18.627 19.000 0.059 0.000 0.816 150 A HN 0.393 nan 8.150 nan 0.000 0.477 151 G N 0.192 109.041 108.800 0.082 0.000 2.273 151 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.280 151 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.280 151 G C 0.549 175.511 174.900 0.103 0.000 1.047 151 G CA 0.959 46.117 45.100 0.096 0.000 0.869 151 G HN 0.630 nan 8.290 nan 0.000 0.502 152 E N 0.171 120.454 120.200 0.137 0.000 2.153 152 E HA 0.114 4.447 4.350 -0.027 0.000 0.194 152 E C 2.663 179.386 176.600 0.205 0.000 0.988 152 E CA 2.229 58.669 56.400 0.066 0.000 0.811 152 E CB -0.535 29.037 29.700 -0.213 0.000 0.746 152 E HN 1.009 nan 8.360 nan 0.000 0.466 153 A N 0.464 123.497 122.820 0.355 0.000 1.908 153 A HA -0.222 4.082 4.320 -0.027 0.000 0.218 153 A C 2.061 179.660 177.584 0.026 0.000 1.181 153 A CA 1.894 53.997 52.037 0.110 0.000 0.627 153 A CB -0.635 18.310 19.000 -0.093 0.000 0.818 153 A HN 0.313 nan 8.150 nan 0.000 0.445 154 E N -0.738 119.490 120.200 0.046 0.000 2.072 154 E HA -0.116 4.218 4.350 -0.027 0.000 0.191 154 E C 2.223 178.845 176.600 0.037 0.000 0.985 154 E CA 1.030 57.446 56.400 0.028 0.000 0.801 154 E CB -0.210 29.508 29.700 0.029 0.000 0.750 154 E HN 0.549 nan 8.360 nan 0.000 0.452 155 R N 0.390 120.915 120.500 0.042 0.000 2.091 155 R HA -0.154 4.170 4.340 -0.027 0.000 0.238 155 R C 2.188 178.524 176.300 0.060 0.000 1.136 155 R CA 1.172 57.295 56.100 0.037 0.000 0.959 155 R CB -0.314 29.991 30.300 0.008 0.000 0.856 155 R HN 0.209 nan 8.270 nan 0.000 0.437 156 L N 1.198 122.458 121.223 0.062 0.000 2.093 156 L HA -0.105 4.218 4.340 -0.027 0.000 0.208 156 L C 2.456 179.406 176.870 0.133 0.000 1.085 156 L CA 1.675 56.576 54.840 0.102 0.000 0.755 156 L CB -0.578 41.544 42.059 0.104 0.000 0.904 156 L HN 0.078 nan 8.230 nan 0.000 0.435 157 R N -0.599 119.939 120.500 0.063 0.000 2.081 157 R HA -0.159 4.165 4.340 -0.027 0.000 0.235 157 R C 2.187 178.519 176.300 0.054 0.000 1.131 157 R CA 1.393 57.515 56.100 0.037 0.000 0.960 157 R CB -0.380 29.919 30.300 -0.001 0.000 0.856 157 R HN 0.508 nan 8.270 nan 0.000 0.436 158 A N 0.136 122.997 122.820 0.068 0.000 1.908 158 A HA -0.248 4.055 4.320 -0.027 0.000 0.218 158 A C 1.991 179.635 177.584 0.100 0.000 1.181 158 A CA 1.549 53.627 52.037 0.068 0.000 0.627 158 A CB -0.909 18.131 19.000 0.068 0.000 0.818 158 A HN 0.634 nan 8.150 nan 0.000 0.445 159 Y N 1.356 121.672 120.300 0.026 0.000 2.089 159 Y HA -0.183 4.351 4.550 -0.027 0.000 0.282 159 Y C 1.962 177.893 175.900 0.051 0.000 1.139 159 Y CA 2.172 60.299 58.100 0.044 0.000 1.123 159 Y CB -0.482 37.998 38.460 0.035 0.000 0.980 159 Y HN 0.290 nan 8.280 nan 0.000 0.493 160 L N -0.958 120.236 121.223 -0.049 0.000 2.240 160 L HA 0.108 4.432 4.340 -0.027 0.000 0.211 160 L C 1.724 178.516 176.870 -0.131 0.000 1.106 160 L CA 1.568 56.300 54.840 -0.180 0.000 0.793 160 L CB -0.920 41.137 42.059 -0.004 0.000 0.927 160 L HN 0.137 nan 8.230 nan 0.000 0.446 161 E N 0.715 120.876 120.200 -0.066 0.000 2.170 161 E HA 0.049 4.382 4.350 -0.027 0.000 0.191 161 E C 1.870 178.435 176.600 -0.058 0.000 0.981 161 E CA 0.805 57.175 56.400 -0.051 0.000 0.830 161 E CB 0.021 29.706 29.700 -0.026 0.000 0.775 161 E HN 0.684 nan 8.360 nan 0.000 0.470 162 G N 0.512 109.277 108.800 -0.059 0.000 2.598 162 G HA2 -0.088 3.855 3.960 -0.027 0.000 0.225 162 G HA3 -0.088 3.855 3.960 -0.027 0.000 0.225 162 G C 1.455 176.320 174.900 -0.057 0.000 1.631 162 G CA 0.513 45.585 45.100 -0.046 0.000 0.821 162 G HN 0.052 nan 8.290 nan 0.000 0.610 163 T N 0.713 115.253 114.554 -0.023 0.000 2.592 163 T HA -0.306 4.027 4.350 -0.027 0.000 0.267 163 T C 2.297 177.008 174.700 0.017 0.000 1.060 163 T CA 1.730 63.875 62.100 0.075 0.000 1.167 163 T CB -0.878 68.091 68.868 0.168 0.000 0.863 163 T HN 0.355 nan 8.240 nan 0.000 0.431 164 c N 0.956 119.337 118.600 -0.365 0.000 2.413 164 c HA -0.080 4.474 4.570 -0.027 0.000 0.277 164 c C 2.842 176.898 174.090 -0.058 0.000 1.228 164 c CA 0.859 57.004 56.329 -0.307 0.000 1.731 164 c CB -1.284 40.910 42.510 -0.527 0.000 2.042 164 c HN 0.426 nan 8.230 nan 0.000 0.468 165 V N 0.568 120.429 119.914 -0.088 0.000 2.343 165 V HA -0.188 3.915 4.120 -0.027 0.000 0.247 165 V C 2.363 178.414 176.094 -0.072 0.000 1.051 165 V CA 2.459 64.725 62.300 -0.057 0.000 1.036 165 V CB -0.719 31.067 31.823 -0.062 0.000 0.654 165 V HN 0.619 nan 8.190 nan 0.000 0.451 166 E N -1.402 118.735 120.200 -0.104 0.000 2.107 166 E HA -0.214 4.120 4.350 -0.027 0.000 0.191 166 E C 2.022 178.433 176.600 -0.316 0.000 0.982 166 E CA 1.413 57.688 56.400 -0.210 0.000 0.809 166 E CB -0.200 29.346 29.700 -0.257 0.000 0.756 166 E HN 0.702 nan 8.360 nan 0.000 0.459 167 W N 0.716 121.878 121.300 -0.229 0.000 2.388 167 W HA -0.100 4.543 4.660 -0.029 0.000 0.294 167 W C 2.123 178.259 176.519 -0.640 0.000 1.212 167 W CA 0.119 57.197 57.345 -0.444 0.000 1.271 167 W CB -0.220 29.065 29.460 -0.293 0.000 1.126 167 W HN 0.120 nan 8.180 nan 0.000 0.535 168 L N 1.104 122.307 121.223 -0.034 0.000 1.994 168 L HA -0.148 4.175 4.340 -0.027 0.000 0.208 168 L C 2.573 179.406 176.870 -0.061 0.000 1.071 168 L CA 1.984 56.853 54.840 0.048 0.000 0.745 168 L CB -1.197 40.916 42.059 0.091 0.000 0.892 168 L HN -0.033 nan 8.230 nan 0.000 0.431 169 R N -0.543 119.894 120.500 -0.105 0.000 2.134 169 R HA -0.289 4.035 4.340 -0.027 0.000 0.248 169 R C 2.572 178.771 176.300 -0.169 0.000 1.143 169 R CA 2.301 58.322 56.100 -0.131 0.000 0.957 169 R CB -0.358 29.859 30.300 -0.139 0.000 0.867 169 R HN 0.427 nan 8.270 nan 0.000 0.441 170 R N -0.843 119.509 120.500 -0.246 0.000 2.081 170 R HA -0.183 4.141 4.340 -0.027 0.000 0.235 170 R C 2.042 178.282 176.300 -0.101 0.000 1.131 170 R CA 1.894 57.847 56.100 -0.246 0.000 0.960 170 R CB -0.379 29.672 30.300 -0.416 0.000 0.856 170 R HN 0.277 nan 8.270 nan 0.000 0.436 171 Y N 0.758 121.063 120.300 0.009 0.000 2.181 171 Y HA -0.135 4.397 4.550 -0.029 0.000 0.288 171 Y C 2.104 177.833 175.900 -0.285 0.000 1.146 171 Y CA 0.941 59.044 58.100 0.004 0.000 1.164 171 Y CB -0.599 37.855 38.460 -0.009 0.000 0.982 171 Y HN 0.041 nan 8.280 nan 0.000 0.515 172 L N -0.249 120.893 121.223 -0.136 0.000 2.083 172 L HA -0.243 4.080 4.340 -0.027 0.000 0.209 172 L C 2.467 179.152 176.870 -0.307 0.000 1.083 172 L CA 1.423 56.078 54.840 -0.309 0.000 0.752 172 L CB -0.506 41.366 42.059 -0.312 0.000 0.899 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 K N 0.410 120.687 120.400 -0.205 0.000 2.009 173 K HA -0.197 4.107 4.320 -0.027 0.000 0.210 173 K C 1.796 178.292 176.600 -0.173 0.000 1.049 173 K CA 2.184 58.373 56.287 -0.164 0.000 0.929 173 K CB -0.130 32.301 32.500 -0.115 0.000 0.714 173 K HN 0.370 nan 8.250 nan 0.000 0.440 174 N N -1.236 117.377 118.700 -0.144 0.000 2.331 174 N HA -0.068 4.656 4.740 -0.027 0.000 0.180 174 N C 1.491 176.778 175.510 -0.372 0.000 1.019 174 N CA 0.831 53.834 53.050 -0.078 0.000 0.881 174 N CB 0.222 38.827 38.487 0.197 0.000 0.972 174 N HN 0.221 nan 8.380 nan 0.000 0.435 175 G N -0.130 108.106 108.800 -0.940 0.000 2.833 175 G HA2 -0.092 3.851 3.960 -0.027 0.000 0.210 175 G HA3 -0.092 3.851 3.960 -0.027 0.000 0.210 175 G C 1.085 175.459 174.900 -0.877 0.000 1.139 175 G CA -0.260 43.752 45.100 -1.812 0.000 0.771 175 G HN 0.219 nan 8.290 nan 0.000 0.535 176 N N 1.516 119.897 118.700 -0.531 0.000 2.049 176 N HA -0.267 4.456 4.740 -0.027 0.000 0.198 176 N C 2.418 177.805 175.510 -0.204 0.000 1.030 176 N CA 1.832 54.693 53.050 -0.314 0.000 0.870 176 N CB -0.151 38.197 38.487 -0.232 0.000 1.045 176 N HN 0.224 nan 8.380 nan 0.000 0.434 177 A N -0.103 122.612 122.820 -0.176 0.000 1.933 177 A HA -0.111 4.193 4.320 -0.027 0.000 0.218 177 A C 2.352 179.905 177.584 -0.050 0.000 1.175 177 A CA 2.139 54.125 52.037 -0.085 0.000 0.628 177 A CB -0.932 18.034 19.000 -0.056 0.000 0.814 177 A HN 0.512 nan 8.150 nan 0.000 0.444 178 T N 0.207 114.711 114.554 -0.084 0.000 2.851 178 T HA 0.024 4.358 4.350 -0.027 0.000 0.262 178 T C 1.807 176.536 174.700 0.048 0.000 1.043 178 T CA 1.225 63.337 62.100 0.021 0.000 1.140 178 T CB -0.327 68.624 68.868 0.139 0.000 0.872 178 T HN 0.344 nan 8.240 nan 0.000 0.446 179 L N 1.206 122.413 121.223 -0.026 0.000 2.083 179 L HA -0.064 4.259 4.340 -0.027 0.000 0.209 179 L C 2.231 179.166 176.870 0.108 0.000 1.083 179 L CA 0.908 55.781 54.840 0.055 0.000 0.752 179 L CB -0.711 41.318 42.059 -0.051 0.000 0.899 179 L HN 0.326 nan 8.230 nan 0.000 0.433 180 L N -2.397 118.860 121.223 0.056 0.000 2.478 180 L HA 0.058 4.382 4.340 -0.027 0.000 0.223 180 L C 1.148 178.094 176.870 0.126 0.000 1.140 180 L CA 0.667 55.557 54.840 0.082 0.000 0.842 180 L CB -0.777 41.307 42.059 0.041 0.000 0.953 180 L HN -0.034 nan 8.230 nan 0.000 0.452 181 R N 1.796 122.382 120.500 0.142 0.000 2.537 181 R HA 0.347 4.670 4.340 -0.027 0.000 0.280 181 R C 0.138 176.602 176.300 0.275 0.000 1.058 181 R CA 0.761 56.956 56.100 0.159 0.000 1.057 181 R CB 0.236 30.600 30.300 0.107 0.000 0.973 181 R HN 0.489 nan 8.270 nan 0.000 0.438 182 T N -1.457 113.250 114.554 0.256 0.000 2.907 182 T HA 0.379 4.713 4.350 -0.027 0.000 0.292 182 T C -0.787 174.094 174.700 0.302 0.000 1.043 182 T CA -1.094 61.219 62.100 0.355 0.000 1.003 182 T CB 2.415 71.457 68.868 0.290 0.000 1.084 182 T HN 0.336 nan 8.240 nan 0.000 0.483 183 D N 1.698 122.318 120.400 0.367 0.000 2.492 183 D HA 0.416 5.040 4.640 -0.027 0.000 0.248 183 D C -0.446 175.967 176.300 0.189 0.000 1.101 183 D CA -0.428 53.719 54.000 0.244 0.000 0.840 183 D CB 2.165 43.102 40.800 0.229 0.000 1.209 183 D HN 0.513 nan 8.370 nan 0.000 0.524 184 S N 2.595 118.370 115.700 0.125 0.000 2.565 184 S HA 0.312 4.766 4.470 -0.027 0.000 0.276 184 S C -2.105 172.510 174.600 0.025 0.000 1.326 184 S CA -0.933 57.294 58.200 0.046 0.000 1.045 184 S CB 0.915 64.162 63.200 0.078 0.000 0.918 184 S HN 0.348 nan 8.310 nan 0.000 0.505 185 P HA 0.194 nan 4.420 nan 0.000 0.271 185 P C -1.084 176.267 177.300 0.085 0.000 1.218 185 P CA -0.307 62.838 63.100 0.074 0.000 0.780 185 P CB 0.485 32.120 31.700 -0.107 0.000 0.901 186 K N 1.409 121.897 120.400 0.147 0.000 2.206 186 K HA 0.682 4.986 4.320 -0.027 0.000 0.264 186 K C -0.314 176.398 176.600 0.187 0.000 0.967 186 K CA -0.675 55.690 56.287 0.131 0.000 0.844 186 K CB 1.807 34.379 32.500 0.121 0.000 1.099 186 K HN 0.481 nan 8.250 nan 0.000 0.441 187 A N 2.976 125.890 122.820 0.157 0.000 2.355 187 A HA 0.643 4.947 4.320 -0.027 0.000 0.324 187 A C -1.150 176.589 177.584 0.259 0.000 1.117 187 A CA -0.643 51.504 52.037 0.184 0.000 0.785 187 A CB 0.840 19.878 19.000 0.063 0.000 1.254 187 A HN 0.932 nan 8.150 nan 0.000 0.453 188 H N -0.983 118.207 119.070 0.201 0.000 3.037 188 H HA 0.676 5.215 4.556 -0.027 0.000 0.355 188 H C -2.220 173.309 175.328 0.335 0.000 1.263 188 H CA -0.901 55.267 56.048 0.200 0.000 1.129 188 H CB 0.880 30.724 29.762 0.137 0.000 1.861 188 H HN 0.434 nan 8.280 nan 0.000 0.546 189 V N 2.333 122.464 119.914 0.361 0.000 2.417 189 V HA 0.365 4.469 4.120 -0.027 0.000 0.291 189 V C 0.490 176.932 176.094 0.580 0.000 1.024 189 V CA -0.298 62.270 62.300 0.446 0.000 0.861 189 V CB 1.460 33.602 31.823 0.533 0.000 0.985 189 V HN 1.006 nan 8.190 nan 0.000 0.436 190 T N 0.835 115.666 114.554 0.462 0.000 2.945 190 T HA 0.527 4.861 4.350 -0.027 0.000 0.286 190 T C -0.644 173.938 174.700 -0.196 0.000 1.025 190 T CA -0.632 61.627 62.100 0.266 0.000 1.039 190 T CB 1.778 70.853 68.868 0.346 0.000 1.068 190 T HN 0.695 nan 8.240 nan 0.000 0.497 191 H N 1.316 119.886 119.070 -0.832 0.000 2.547 191 H HA 0.377 4.916 4.556 -0.028 0.000 0.342 191 H C -1.094 173.632 175.328 -1.003 0.000 1.048 191 H CA -0.494 54.901 56.048 -1.088 0.000 1.204 191 H CB 1.046 29.691 29.762 -1.862 0.000 1.493 191 H HN 0.759 nan 8.280 nan 0.000 0.511 192 H N 2.115 120.892 119.070 -0.487 0.000 2.806 192 H HA 0.144 4.684 4.556 -0.028 0.000 0.367 192 H C -0.083 175.065 175.328 -0.300 0.000 1.136 192 H CA -0.685 55.205 56.048 -0.263 0.000 1.178 192 H CB 2.085 31.719 29.762 -0.214 0.000 1.718 192 H HN 0.639 nan 8.280 nan 0.000 0.540 193 S N 2.901 118.577 115.700 -0.039 0.000 2.576 193 S HA 0.437 4.891 4.470 -0.027 0.000 0.276 193 S C 0.339 174.890 174.600 -0.082 0.000 1.339 193 S CA -0.731 57.430 58.200 -0.066 0.000 1.039 193 S CB 1.342 64.533 63.200 -0.015 0.000 0.902 193 S HN 0.431 nan 8.310 nan 0.000 0.516 194 R N 0.945 121.387 120.500 -0.096 0.000 2.919 194 R HA 0.624 4.948 4.340 -0.027 0.000 0.260 194 R C -2.852 173.411 176.300 -0.062 0.000 1.067 194 R CA -2.248 53.800 56.100 -0.087 0.000 1.003 194 R CB 0.032 30.263 30.300 -0.114 0.000 1.192 194 R HN 0.474 nan 8.270 nan 0.000 0.488 195 P HA 0.071 nan 4.420 nan 0.000 0.270 195 P C -0.154 177.122 177.300 -0.041 0.000 1.223 195 P CA 0.088 63.164 63.100 -0.039 0.000 0.785 195 P CB 0.523 32.202 31.700 -0.034 0.000 0.923 196 E N 0.851 121.032 120.200 -0.031 0.000 3.374 196 E HA -0.239 4.095 4.350 -0.027 0.000 0.319 196 E C 0.236 176.816 176.600 -0.033 0.000 1.492 196 E CA 1.756 58.139 56.400 -0.028 0.000 1.899 196 E CB -1.687 27.997 29.700 -0.028 0.000 1.894 196 E HN 0.782 nan 8.360 nan 0.000 0.484 197 D N 1.799 122.177 120.400 -0.036 0.000 2.706 197 D HA 0.185 4.809 4.640 -0.027 0.000 0.236 197 D C -0.018 176.247 176.300 -0.059 0.000 1.231 197 D CA 0.028 54.005 54.000 -0.038 0.000 0.828 197 D CB 0.110 40.893 40.800 -0.030 0.000 1.015 197 D HN 0.023 nan 8.370 nan 0.000 0.484 198 K N 0.226 120.579 120.400 -0.077 0.000 2.340 198 K HA 0.651 4.955 4.320 -0.027 0.000 0.244 198 K C -0.154 176.352 176.600 -0.156 0.000 0.973 198 K CA -1.061 55.155 56.287 -0.118 0.000 0.828 198 K CB 2.859 35.289 32.500 -0.118 0.000 1.226 198 K HN 0.085 nan 8.250 nan 0.000 0.437 199 V N -2.363 117.407 119.914 -0.239 0.000 3.078 199 V HA 0.654 4.757 4.120 -0.027 0.000 0.311 199 V C -0.499 175.344 176.094 -0.419 0.000 1.138 199 V CA -0.705 61.379 62.300 -0.360 0.000 1.007 199 V CB 2.003 33.506 31.823 -0.533 0.000 1.045 199 V HN 0.655 nan 8.190 nan 0.000 0.432 200 T N 4.186 118.480 114.554 -0.432 0.000 2.795 200 T HA 0.680 5.014 4.350 -0.027 0.000 0.282 200 T C -0.370 174.054 174.700 -0.460 0.000 0.980 200 T CA -0.230 61.642 62.100 -0.379 0.000 1.012 200 T CB 0.900 69.631 68.868 -0.228 0.000 0.936 200 T HN 0.637 nan 8.240 nan 0.000 0.457 201 L N 3.565 124.491 121.223 -0.494 0.000 2.296 201 L HA 0.609 4.933 4.340 -0.027 0.000 0.286 201 L C 0.327 177.116 176.870 -0.135 0.000 1.023 201 L CA -0.806 53.805 54.840 -0.381 0.000 0.812 201 L CB 1.475 43.171 42.059 -0.606 0.000 1.223 201 L HN 0.422 nan 8.230 nan 0.000 0.421 202 R N 2.845 123.418 120.500 0.123 0.000 2.409 202 R HA 0.401 4.725 4.340 -0.027 0.000 0.313 202 R C -1.263 175.201 176.300 0.274 0.000 0.953 202 R CA -0.423 55.746 56.100 0.115 0.000 0.849 202 R CB 1.542 31.725 30.300 -0.196 0.000 1.171 202 R HN 0.714 nan 8.270 nan 0.000 0.458 203 c N 6.647 125.468 118.600 0.368 0.000 2.285 203 c HA 0.530 5.084 4.570 -0.027 0.000 0.335 203 c C -0.925 173.193 174.090 0.047 0.000 1.267 203 c CA -0.600 55.831 56.329 0.169 0.000 1.762 203 c CB -0.640 41.783 42.510 -0.145 0.000 2.365 203 c HN 0.891 nan 8.230 nan 0.000 0.527 204 W N 4.559 125.841 121.300 -0.030 0.000 2.478 204 W HA 0.608 5.252 4.660 -0.028 0.000 0.318 204 W C 0.009 176.570 176.519 0.071 0.000 1.062 204 W CA -0.380 56.980 57.345 0.025 0.000 1.210 204 W CB 1.401 30.724 29.460 -0.228 0.000 1.325 204 W HN 0.919 nan 8.180 nan 0.000 0.496 205 A N 4.783 127.851 122.820 0.414 0.000 2.318 205 A HA 0.894 5.198 4.320 -0.027 0.000 0.317 205 A C -1.312 176.645 177.584 0.623 0.000 1.159 205 A CA -0.598 51.662 52.037 0.373 0.000 0.799 205 A CB 0.613 19.675 19.000 0.102 0.000 1.194 205 A HN 0.699 nan 8.150 nan 0.000 0.479 206 L N 1.357 122.889 121.223 0.515 0.000 2.354 206 L HA 0.723 5.047 4.340 -0.027 0.000 0.264 206 L C 1.103 178.152 176.870 0.297 0.000 1.008 206 L CA -0.239 54.837 54.840 0.393 0.000 0.819 206 L CB 2.163 44.398 42.059 0.293 0.000 1.339 206 L HN 1.247 nan 8.230 nan 0.000 0.420 207 G N 1.630 110.496 108.800 0.111 0.000 2.147 207 G HA2 -0.289 3.654 3.960 -0.027 0.000 0.244 207 G HA3 -0.289 3.654 3.960 -0.027 0.000 0.244 207 G C -0.285 174.681 174.900 0.110 0.000 1.005 207 G CA 0.447 45.586 45.100 0.065 0.000 0.713 207 G HN 0.567 nan 8.290 nan 0.000 0.515 208 F N -1.037 118.975 119.950 0.103 0.000 2.399 208 F HA 0.867 5.380 4.527 -0.024 0.000 0.328 208 F C -0.249 175.733 175.800 0.304 0.000 1.084 208 F CA -2.497 55.523 58.000 0.033 0.000 1.053 208 F CB 1.193 40.032 39.000 -0.269 0.000 1.209 208 F HN 0.199 nan 8.300 nan 0.000 0.502 209 Y N 3.253 123.780 120.300 0.378 0.000 2.480 209 Y HA 0.472 5.009 4.550 -0.022 0.000 0.329 209 Y C -2.903 173.302 175.900 0.509 0.000 1.127 209 Y CA -2.354 56.016 58.100 0.450 0.000 1.037 209 Y CB 2.300 40.940 38.460 0.300 0.000 1.320 209 Y HN 0.525 nan 8.280 nan 0.000 0.446 210 P HA 0.199 nan 4.420 nan 0.000 0.286 210 P C -0.104 177.155 177.300 -0.068 0.000 1.293 210 P CA 0.474 63.092 63.100 -0.803 0.000 0.770 210 P CB 0.821 32.063 31.700 -0.762 0.000 1.206 211 A N -0.878 121.689 122.820 -0.420 0.000 2.014 211 A HA -0.074 4.230 4.320 -0.027 0.000 0.218 211 A C 0.328 177.912 177.584 0.000 0.000 1.163 211 A CA 0.949 52.706 52.037 -0.467 0.000 0.652 211 A CB -1.601 16.604 19.000 -1.325 0.000 0.808 211 A HN 0.543 nan 8.150 nan 0.000 0.449 212 D N -0.418 119.928 120.400 -0.089 0.000 2.472 212 D HA 0.422 5.046 4.640 -0.027 0.000 0.248 212 D C -0.377 175.904 176.300 -0.032 0.000 1.174 212 D CA 0.880 54.831 54.000 -0.082 0.000 0.883 212 D CB 0.643 41.356 40.800 -0.144 0.000 1.149 212 D HN 0.390 nan 8.370 nan 0.000 0.488 213 I N 0.926 121.473 120.570 -0.039 0.000 2.984 213 I HA 0.341 4.494 4.170 -0.027 0.000 0.303 213 I C -1.306 174.778 176.117 -0.055 0.000 1.381 213 I CA -0.396 60.856 61.300 -0.081 0.000 0.988 213 I CB 2.239 40.014 38.000 -0.375 0.000 1.307 213 I HN 0.211 nan 8.210 nan 0.000 0.460 214 T N 6.088 120.641 114.554 -0.001 0.000 2.921 214 T HA 0.585 4.919 4.350 -0.027 0.000 0.297 214 T C -0.992 173.784 174.700 0.126 0.000 1.013 214 T CA -0.454 61.674 62.100 0.046 0.000 0.990 214 T CB 1.420 70.293 68.868 0.010 0.000 1.023 214 T HN 0.278 nan 8.240 nan 0.000 0.447 215 L N 3.427 124.689 121.223 0.066 0.000 2.341 215 L HA 0.787 5.111 4.340 -0.027 0.000 0.278 215 L C 0.437 177.353 176.870 0.076 0.000 1.005 215 L CA -0.849 54.017 54.840 0.043 0.000 0.818 215 L CB 2.008 44.058 42.059 -0.015 0.000 1.259 215 L HN 0.794 nan 8.230 nan 0.000 0.418 216 T N -2.263 112.343 114.554 0.085 0.000 2.901 216 T HA 0.606 4.940 4.350 -0.027 0.000 0.293 216 T C -1.381 173.347 174.700 0.047 0.000 1.084 216 T CA -0.714 61.460 62.100 0.123 0.000 1.008 216 T CB 1.657 70.626 68.868 0.168 0.000 1.170 216 T HN 0.421 nan 8.240 nan 0.000 0.509 217 W N 0.714 122.123 121.300 0.183 0.000 2.632 217 W HA 0.591 5.237 4.660 -0.023 0.000 0.328 217 W C -0.086 176.562 176.519 0.214 0.000 1.044 217 W CA -0.608 56.872 57.345 0.225 0.000 1.225 217 W CB 2.132 31.707 29.460 0.193 0.000 1.396 217 W HN 0.661 nan 8.180 nan 0.000 0.499 218 Q N 2.719 122.844 119.800 0.541 0.000 2.365 218 Q HA 0.570 4.893 4.340 -0.027 0.000 0.269 218 Q C -1.502 174.681 176.000 0.304 0.000 1.061 218 Q CA -1.414 54.588 55.803 0.331 0.000 0.816 218 Q CB 2.894 31.758 28.738 0.211 0.000 1.325 218 Q HN 0.341 nan 8.270 nan 0.000 0.446 219 L N 3.429 124.732 121.223 0.133 0.000 2.316 219 L HA 0.401 4.725 4.340 -0.027 0.000 0.280 219 L C -0.948 175.907 176.870 -0.024 0.000 1.006 219 L CA -0.105 54.683 54.840 -0.087 0.000 0.836 219 L CB 0.875 42.838 42.059 -0.160 0.000 1.221 219 L HN 0.588 nan 8.230 nan 0.000 0.418 220 N N 4.514 123.198 118.700 -0.027 0.000 2.688 220 N HA -0.223 4.501 4.740 -0.027 0.000 0.258 220 N C 1.008 176.528 175.510 0.016 0.000 1.016 220 N CA 1.266 54.312 53.050 -0.007 0.000 0.747 220 N CB -1.281 37.200 38.487 -0.009 0.000 0.895 220 N HN 1.265 nan 8.380 nan 0.000 0.543 221 G N -1.284 107.539 108.800 0.037 0.000 2.205 221 G HA2 -0.359 3.585 3.960 -0.027 0.000 0.261 221 G HA3 -0.359 3.585 3.960 -0.027 0.000 0.261 221 G C -0.170 174.739 174.900 0.014 0.000 0.980 221 G CA 0.730 45.847 45.100 0.028 0.000 0.632 221 G HN 0.744 nan 8.290 nan 0.000 0.533 222 E N 1.523 121.740 120.200 0.028 0.000 2.145 222 E HA 0.532 4.865 4.350 -0.027 0.000 0.270 222 E C 0.425 177.058 176.600 0.056 0.000 0.906 222 E CA -0.631 55.786 56.400 0.028 0.000 0.761 222 E CB 0.390 30.108 29.700 0.030 0.000 1.116 222 E HN 0.563 nan 8.360 nan 0.000 0.408 223 E N 4.361 124.585 120.200 0.040 0.000 2.344 223 E HA 0.112 4.446 4.350 -0.027 0.000 0.270 223 E C -0.332 176.332 176.600 0.106 0.000 1.021 223 E CA -0.340 56.108 56.400 0.080 0.000 0.887 223 E CB 0.633 30.355 29.700 0.036 0.000 0.997 223 E HN 0.496 nan 8.360 nan 0.000 0.429 224 L N 4.936 126.262 121.223 0.172 0.000 2.536 224 L HA 0.072 4.396 4.340 -0.027 0.000 0.282 224 L C 1.273 178.211 176.870 0.114 0.000 1.174 224 L CA -0.007 54.925 54.840 0.155 0.000 0.989 224 L CB -0.216 41.968 42.059 0.207 0.000 1.311 224 L HN 0.784 nan 8.230 nan 0.000 0.455 225 I N 1.067 121.682 120.570 0.074 0.000 3.010 225 I HA -0.148 4.006 4.170 -0.027 0.000 0.271 225 I C 0.820 176.964 176.117 0.044 0.000 1.293 225 I CA 0.987 62.316 61.300 0.049 0.000 1.452 225 I CB -0.039 37.978 38.000 0.029 0.000 1.082 225 I HN 0.692 nan 8.210 nan 0.000 0.484 226 Q N -0.090 119.740 119.800 0.051 0.000 2.553 226 Q HA 0.185 4.508 4.340 -0.027 0.000 0.293 226 Q C -0.357 175.665 176.000 0.037 0.000 1.038 226 Q CA -0.487 55.338 55.803 0.037 0.000 0.777 226 Q CB 1.889 30.643 28.738 0.026 0.000 1.487 226 Q HN 0.233 nan 8.270 nan 0.000 0.426 227 D N -0.316 120.096 120.400 0.020 0.000 3.046 227 D HA -0.214 4.410 4.640 -0.027 0.000 0.210 227 D C 0.089 176.389 176.300 -0.001 0.000 1.124 227 D CA 0.897 54.898 54.000 0.002 0.000 0.986 227 D CB -0.680 40.114 40.800 -0.011 0.000 1.118 227 D HN 0.405 nan 8.370 nan 0.000 0.416 228 M N 1.375 120.996 119.600 0.035 0.000 2.144 228 M HA 0.185 4.648 4.480 -0.027 0.000 0.356 228 M C 0.046 176.388 176.300 0.070 0.000 1.217 228 M CA -0.110 55.231 55.300 0.068 0.000 1.087 228 M CB 1.415 34.102 32.600 0.145 0.000 1.609 228 M HN -0.071 nan 8.290 nan 0.000 0.467 229 E N 4.732 124.992 120.200 0.099 0.000 2.266 229 E HA 0.534 4.868 4.350 -0.027 0.000 0.277 229 E C -1.734 174.930 176.600 0.107 0.000 1.018 229 E CA -0.747 55.722 56.400 0.115 0.000 0.840 229 E CB 0.999 30.817 29.700 0.196 0.000 1.082 229 E HN 0.594 nan 8.360 nan 0.000 0.395 230 L N 1.495 122.649 121.223 -0.116 0.000 2.469 230 L HA 0.584 4.907 4.340 -0.027 0.000 0.256 230 L C -0.811 175.686 176.870 -0.621 0.000 1.006 230 L CA -1.223 53.389 54.840 -0.379 0.000 0.832 230 L CB 0.630 42.585 42.059 -0.173 0.000 1.421 230 L HN 0.231 nan 8.230 nan 0.000 0.410 231 V N -1.988 117.355 119.914 -0.952 0.000 2.834 231 V HA 0.684 4.788 4.120 -0.027 0.000 0.313 231 V C 0.157 176.032 176.094 -0.366 0.000 1.060 231 V CA -0.648 61.236 62.300 -0.693 0.000 0.989 231 V CB 1.294 32.578 31.823 -0.897 0.000 1.041 231 V HN 0.826 nan 8.190 nan 0.000 0.459 232 E N 1.486 121.556 120.200 -0.216 0.000 2.413 232 E HA 0.150 4.484 4.350 -0.027 0.000 0.263 232 E C 0.298 176.862 176.600 -0.059 0.000 1.015 232 E CA 0.189 56.525 56.400 -0.107 0.000 0.916 232 E CB 0.552 30.217 29.700 -0.059 0.000 0.947 232 E HN 0.851 nan 8.360 nan 0.000 0.440 233 T N 4.024 118.582 114.554 0.006 0.000 2.928 233 T HA 0.160 4.494 4.350 -0.027 0.000 0.305 233 T C 0.620 175.415 174.700 0.159 0.000 1.035 233 T CA 0.153 62.322 62.100 0.115 0.000 1.145 233 T CB 0.196 69.140 68.868 0.126 0.000 0.963 233 T HN 0.364 nan 8.240 nan 0.000 0.545 234 R N 2.667 123.314 120.500 0.244 0.000 2.673 234 R HA 0.521 4.845 4.340 -0.027 0.000 0.281 234 R C -3.354 173.086 176.300 0.232 0.000 0.991 234 R CA -2.447 53.789 56.100 0.228 0.000 0.896 234 R CB 1.463 31.838 30.300 0.125 0.000 1.201 234 R HN 0.278 nan 8.270 nan 0.000 0.457 235 P HA 0.061 nan 4.420 nan 0.000 0.276 235 P C 0.077 177.253 177.300 -0.207 0.000 1.230 235 P CA -0.075 62.840 63.100 -0.309 0.000 0.776 235 P CB 1.539 33.110 31.700 -0.215 0.000 0.888 236 A N 3.167 125.811 122.820 -0.292 0.000 2.119 236 A HA 0.278 4.582 4.320 -0.027 0.000 0.216 236 A C 1.690 179.195 177.584 -0.130 0.000 1.152 236 A CA 1.260 53.207 52.037 -0.150 0.000 0.708 236 A CB -1.193 17.722 19.000 -0.141 0.000 0.805 236 A HN 0.700 nan 8.150 nan 0.000 0.460 237 G N 0.013 108.703 108.800 -0.183 0.000 2.194 237 G HA2 -0.261 3.682 3.960 -0.027 0.000 0.236 237 G HA3 -0.261 3.682 3.960 -0.027 0.000 0.236 237 G C 0.293 175.119 174.900 -0.124 0.000 0.987 237 G CA 0.749 45.772 45.100 -0.128 0.000 0.635 237 G HN 0.834 nan 8.290 nan 0.000 0.520 238 D N -0.310 120.001 120.400 -0.148 0.000 2.462 238 D HA 0.446 5.069 4.640 -0.027 0.000 0.221 238 D C 1.663 177.874 176.300 -0.147 0.000 1.173 238 D CA 0.467 54.395 54.000 -0.121 0.000 0.831 238 D CB -0.276 40.468 40.800 -0.093 0.000 1.001 238 D HN 1.543 nan 8.370 nan 0.000 0.499 239 G N 0.139 108.815 108.800 -0.206 0.000 2.217 239 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.246 239 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.246 239 G C 0.519 175.274 174.900 -0.242 0.000 0.990 239 G CA 0.449 45.420 45.100 -0.214 0.000 0.627 239 G HN 0.828 nan 8.290 nan 0.000 0.522 240 T N -1.476 112.903 114.554 -0.292 0.000 2.923 240 T HA 0.806 5.140 4.350 -0.027 0.000 0.281 240 T C -0.145 174.164 174.700 -0.651 0.000 0.995 240 T CA -0.768 61.183 62.100 -0.249 0.000 0.985 240 T CB 2.170 70.968 68.868 -0.118 0.000 1.114 240 T HN 0.380 nan 8.240 nan 0.000 0.548 241 F N -0.221 119.449 119.950 -0.467 0.000 2.618 241 F HA 0.621 5.134 4.527 -0.023 0.000 0.332 241 F C 0.456 175.681 175.800 -0.958 0.000 1.061 241 F CA -0.957 56.625 58.000 -0.696 0.000 0.974 241 F CB 2.306 40.879 39.000 -0.712 0.000 1.310 241 F HN 0.567 nan 8.300 nan 0.000 0.491 242 Q N 1.046 120.736 119.800 -0.183 0.000 2.423 242 Q HA 0.624 4.947 4.340 -0.027 0.000 0.278 242 Q C -1.419 174.841 176.000 0.433 0.000 1.097 242 Q CA -1.276 54.654 55.803 0.211 0.000 0.809 242 Q CB 3.753 32.657 28.738 0.275 0.000 1.391 242 Q HN 0.520 nan 8.270 nan 0.000 0.428 243 K N 1.403 122.121 120.400 0.530 0.000 2.568 243 K HA 0.499 4.803 4.320 -0.027 0.000 0.273 243 K C -1.973 174.731 176.600 0.174 0.000 0.951 243 K CA -0.626 55.810 56.287 0.248 0.000 0.854 243 K CB 1.982 34.631 32.500 0.248 0.000 1.424 243 K HN 0.755 nan 8.250 nan 0.000 0.427 244 W N 0.888 122.111 121.300 -0.128 0.000 3.031 244 W HA 0.825 5.468 4.660 -0.027 0.000 0.337 244 W C -1.929 174.487 176.519 -0.172 0.000 1.187 244 W CA -1.082 56.068 57.345 -0.325 0.000 1.166 244 W CB 1.404 30.279 29.460 -0.976 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.551 245 A N 2.227 125.271 122.820 0.373 0.000 2.398 245 A HA 0.721 5.024 4.320 -0.027 0.000 0.301 245 A C -0.791 177.183 177.584 0.650 0.000 1.041 245 A CA -0.482 51.809 52.037 0.424 0.000 0.711 245 A CB 1.606 20.772 19.000 0.277 0.000 1.240 245 A HN 0.878 nan 8.150 nan 0.000 0.420 246 S N 0.530 116.543 115.700 0.521 0.000 2.568 246 S HA 0.878 5.331 4.470 -0.027 0.000 0.293 246 S C -0.432 174.109 174.600 -0.098 0.000 1.089 246 S CA -0.178 58.141 58.200 0.199 0.000 0.945 246 S CB 1.386 64.590 63.200 0.006 0.000 1.077 246 S HN 2.026 nan 8.310 nan 0.000 0.485 247 V N -1.012 118.598 119.914 -0.506 0.000 2.962 247 V HA 0.848 4.951 4.120 -0.027 0.000 0.313 247 V C -0.731 175.053 176.094 -0.516 0.000 1.099 247 V CA -0.950 61.028 62.300 -0.536 0.000 0.971 247 V CB 1.416 32.765 31.823 -0.791 0.000 1.028 247 V HN 0.799 nan 8.190 nan 0.000 0.430 248 V N 3.808 123.495 119.914 -0.377 0.000 2.407 248 V HA 0.716 4.820 4.120 -0.027 0.000 0.278 248 V C 0.232 176.090 176.094 -0.393 0.000 1.037 248 V CA 0.071 62.166 62.300 -0.342 0.000 0.900 248 V CB 1.275 32.971 31.823 -0.212 0.000 0.983 248 V HN 1.148 nan 8.190 nan 0.000 0.459 249 V N 3.597 123.245 119.914 -0.444 0.000 3.102 249 V HA 0.779 4.883 4.120 -0.027 0.000 0.312 249 V C -2.904 173.044 176.094 -0.244 0.000 1.135 249 V CA -3.022 59.008 62.300 -0.451 0.000 1.022 249 V CB 2.192 33.480 31.823 -0.891 0.000 1.056 249 V HN 0.626 nan 8.190 nan 0.000 0.436 250 P HA 0.233 nan 4.420 nan 0.000 0.268 250 P C -0.416 176.838 177.300 -0.078 0.000 1.204 250 P CA -0.126 62.921 63.100 -0.088 0.000 0.768 250 P CB 0.334 31.997 31.700 -0.061 0.000 0.842 251 L N 3.290 124.476 121.223 -0.061 0.000 2.559 251 L HA 0.280 4.603 4.340 -0.027 0.000 0.274 251 L C 1.374 178.248 176.870 0.007 0.000 1.205 251 L CA 1.869 56.697 54.840 -0.020 0.000 0.907 251 L CB -1.032 41.019 42.059 -0.013 0.000 1.153 251 L HN 0.786 nan 8.230 nan 0.000 0.490 252 G N 3.221 112.053 108.800 0.052 0.000 2.175 252 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.244 252 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.244 252 G C 0.815 175.756 174.900 0.069 0.000 0.982 252 G CA 0.340 45.481 45.100 0.069 0.000 0.641 252 G HN 0.571 nan 8.290 nan 0.000 0.527 253 K N 0.099 120.524 120.400 0.042 0.000 2.438 253 K HA 0.300 4.603 4.320 -0.027 0.000 0.205 253 K C 1.562 178.340 176.600 0.296 0.000 1.033 253 K CA 0.377 56.661 56.287 -0.004 0.000 1.089 253 K CB 0.614 32.990 32.500 -0.208 0.000 0.857 253 K HN 0.389 nan 8.250 nan 0.000 0.522 254 E N 1.094 121.468 120.200 0.290 0.000 2.130 254 E HA -0.186 4.147 4.350 -0.027 0.000 0.196 254 E C 1.522 178.442 176.600 0.533 0.000 0.998 254 E CA 1.233 57.852 56.400 0.366 0.000 0.806 254 E CB 0.074 30.001 29.700 0.379 0.000 0.738 254 E HN 0.113 nan 8.360 nan 0.000 0.459 255 Q N -0.738 119.358 119.800 0.493 0.000 2.500 255 Q HA -0.088 4.236 4.340 -0.027 0.000 0.213 255 Q C 1.088 177.315 176.000 0.378 0.000 0.974 255 Q CA 0.793 56.838 55.803 0.404 0.000 0.918 255 Q CB -0.080 28.824 28.738 0.276 0.000 0.980 255 Q HN 0.495 nan 8.270 nan 0.000 0.505 256 Y N -1.257 119.158 120.300 0.191 0.000 2.583 256 Y HA -0.033 4.500 4.550 -0.028 0.000 0.293 256 Y C 0.074 175.889 175.900 -0.142 0.000 1.157 256 Y CA -0.096 57.987 58.100 -0.029 0.000 1.315 256 Y CB 0.084 38.431 38.460 -0.188 0.000 1.021 256 Y HN -0.001 nan 8.280 nan 0.000 0.536 257 Y N -0.446 120.063 120.300 0.349 0.000 2.377 257 Y HA 0.489 5.022 4.550 -0.028 0.000 0.339 257 Y C 0.404 176.603 175.900 0.499 0.000 1.011 257 Y CA -1.531 56.809 58.100 0.401 0.000 1.093 257 Y CB 1.490 40.131 38.460 0.301 0.000 1.201 257 Y HN -0.215 nan 8.280 nan 0.000 0.455 258 T N -0.931 113.993 114.554 0.616 0.000 2.861 258 T HA 0.467 4.801 4.350 -0.027 0.000 0.287 258 T C -0.849 173.915 174.700 0.107 0.000 1.003 258 T CA -0.840 61.453 62.100 0.322 0.000 0.977 258 T CB 1.098 70.051 68.868 0.142 0.000 0.996 258 T HN 0.810 nan 8.240 nan 0.000 0.448 259 c N 4.123 122.454 118.600 -0.449 0.000 2.365 259 c HA 0.590 5.143 4.570 -0.027 0.000 0.351 259 c C -0.290 173.497 174.090 -0.506 0.000 1.240 259 c CA -0.298 55.541 56.329 -0.817 0.000 2.062 259 c CB -0.727 41.095 42.510 -1.147 0.000 2.387 259 c HN 0.999 nan 8.230 nan 0.000 0.537 260 H N 3.900 122.768 119.070 -0.336 0.000 2.529 260 H HA 0.503 5.041 4.556 -0.029 0.000 0.348 260 H C -0.933 174.170 175.328 -0.375 0.000 1.079 260 H CA -0.434 55.416 56.048 -0.330 0.000 1.198 260 H CB 1.891 31.522 29.762 -0.218 0.000 1.521 260 H HN 0.505 nan 8.280 nan 0.000 0.514 261 V N 4.645 124.321 119.914 -0.397 0.000 2.409 261 V HA 0.210 4.313 4.120 -0.027 0.000 0.291 261 V C -0.944 174.922 176.094 -0.380 0.000 1.020 261 V CA -0.747 61.385 62.300 -0.280 0.000 0.848 261 V CB 0.781 32.489 31.823 -0.192 0.000 0.990 261 V HN 0.614 nan 8.190 nan 0.000 0.430 262 Y N 3.749 124.026 120.300 -0.038 0.000 2.328 262 Y HA 0.704 5.237 4.550 -0.029 0.000 0.333 262 Y C -0.068 175.828 175.900 -0.007 0.000 0.958 262 Y CA -0.467 57.623 58.100 -0.018 0.000 1.167 262 Y CB 1.541 39.983 38.460 -0.030 0.000 1.151 262 Y HN 0.796 nan 8.280 nan 0.000 0.470 263 H N 1.531 120.613 119.070 0.020 0.000 2.974 263 H HA 0.167 4.713 4.556 -0.016 0.000 0.366 263 H C 0.482 175.818 175.328 0.014 0.000 1.155 263 H CA -0.770 55.264 56.048 -0.024 0.000 1.186 263 H CB 1.734 31.441 29.762 -0.090 0.000 1.799 263 H HN 0.707 nan 8.280 nan 0.000 0.541 264 Q N 2.391 121.952 119.800 -0.399 0.000 2.234 264 Q HA -0.068 4.255 4.340 -0.027 0.000 0.206 264 Q C 1.304 177.315 176.000 0.018 0.000 0.980 264 Q CA 1.586 57.283 55.803 -0.176 0.000 0.869 264 Q CB -0.013 28.584 28.738 -0.235 0.000 0.912 264 Q HN 0.745 nan 8.270 nan 0.000 0.436 265 G N 1.238 110.186 108.800 0.247 0.000 2.572 265 G HA2 0.070 4.014 3.960 -0.027 0.000 0.216 265 G HA3 0.070 4.014 3.960 -0.027 0.000 0.216 265 G C 0.538 175.551 174.900 0.190 0.000 1.133 265 G CA -0.167 45.109 45.100 0.293 0.000 0.791 265 G HN 0.168 nan 8.290 nan 0.000 0.538 266 L N 1.238 122.565 121.223 0.174 0.000 2.371 266 L HA 0.231 4.555 4.340 -0.027 0.000 0.272 266 L C -0.612 176.297 176.870 0.064 0.000 1.124 266 L CA -1.686 53.212 54.840 0.098 0.000 0.816 266 L CB 1.631 43.734 42.059 0.073 0.000 1.129 266 L HN -0.026 nan 8.230 nan 0.000 0.448 267 P HA -0.126 nan 4.420 nan 0.000 0.218 267 P C -0.308 177.008 177.300 0.028 0.000 1.149 267 P CA 1.161 64.282 63.100 0.034 0.000 0.817 267 P CB 0.219 31.935 31.700 0.026 0.000 0.785 268 E N -1.864 118.347 120.200 0.020 0.000 2.416 268 E HA 0.487 4.820 4.350 -0.027 0.000 0.280 268 E C -3.266 173.321 176.600 -0.022 0.000 1.055 268 E CA -2.512 53.896 56.400 0.012 0.000 0.825 268 E CB 0.411 30.116 29.700 0.008 0.000 1.312 268 E HN -0.266 nan 8.360 nan 0.000 0.452 269 P HA 0.058 nan 4.420 nan 0.000 0.266 269 P C -0.607 176.572 177.300 -0.201 0.000 1.195 269 P CA 0.020 62.993 63.100 -0.212 0.000 0.768 269 P CB 0.370 31.831 31.700 -0.398 0.000 0.838 270 L N 2.186 123.266 121.223 -0.238 0.000 2.371 270 L HA 0.289 4.612 4.340 -0.027 0.000 0.272 270 L C 0.603 177.289 176.870 -0.308 0.000 1.124 270 L CA 0.252 54.969 54.840 -0.205 0.000 0.816 270 L CB 0.408 42.373 42.059 -0.158 0.000 1.129 270 L HN 0.318 nan 8.230 nan 0.000 0.448 271 T N 4.355 118.739 114.554 -0.283 0.000 2.812 271 T HA 0.722 5.056 4.350 -0.027 0.000 0.282 271 T C -0.586 173.959 174.700 -0.258 0.000 0.990 271 T CA -0.454 61.395 62.100 -0.418 0.000 0.960 271 T CB 1.329 69.981 68.868 -0.360 0.000 0.948 271 T HN 0.152 nan 8.240 nan 0.000 0.438 272 L N 2.776 123.841 121.223 -0.263 0.000 2.415 272 L HA 0.775 5.098 4.340 -0.027 0.000 0.256 272 L C -0.104 176.747 176.870 -0.032 0.000 1.010 272 L CA -1.108 53.664 54.840 -0.113 0.000 0.826 272 L CB 1.839 43.855 42.059 -0.072 0.000 1.405 272 L HN 0.627 nan 8.230 nan 0.000 0.410 273 R N -0.423 120.128 120.500 0.085 0.000 2.888 273 R HA 0.433 4.757 4.340 -0.027 0.000 0.264 273 R C -1.213 175.281 176.300 0.324 0.000 1.045 273 R CA -0.825 55.422 56.100 0.246 0.000 0.962 273 R CB 1.506 31.940 30.300 0.223 0.000 1.210 273 R HN 0.772 nan 8.270 nan 0.000 0.479 274 W N 2.548 124.008 121.300 0.266 0.000 2.417 274 W HA 0.019 4.662 4.660 -0.029 0.000 0.332 274 W C -1.237 175.369 176.519 0.146 0.000 1.413 274 W CA 0.468 57.946 57.345 0.222 0.000 1.299 274 W CB 0.667 30.277 29.460 0.251 0.000 1.304 274 W HN 0.651 nan 8.180 nan 0.000 0.565 275 E N 8.239 128.052 120.200 -0.645 0.000 2.121 275 E HA 0.190 4.523 4.350 -0.027 0.000 0.255 275 E C -2.055 173.795 176.600 -1.250 0.000 0.906 275 E CA -1.954 54.015 56.400 -0.718 0.000 0.745 275 E CB 0.984 30.483 29.700 -0.335 0.000 1.155 275 E HN 0.166 nan 8.360 nan 0.000 0.424 276 P HA 0.126 nan 4.420 nan 0.000 0.271 276 P C -2.495 174.564 177.300 -0.402 0.000 1.226 276 P CA -1.448 61.177 63.100 -0.792 0.000 0.765 276 P CB 0.012 31.517 31.700 -0.325 0.000 0.835 277 P HA 0.044 nan 4.420 nan 0.000 0.260 277 P C -1.526 175.709 177.300 -0.107 0.000 1.185 277 P CA -0.446 62.559 63.100 -0.158 0.000 0.763 277 P CB -0.440 31.205 31.700 -0.093 0.000 0.776 278 P HA 0.126 nan 4.420 nan 0.000 0.215 278 P C -0.141 177.134 177.300 -0.043 0.000 1.160 278 P CA 1.038 64.100 63.100 -0.064 0.000 0.869 278 P CB 0.207 31.870 31.700 -0.061 0.000 0.782 279 S N 0.000 115.676 115.700 -0.040 0.000 2.498 279 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 279 S CA 0.000 nan 58.200 nan 0.000 1.107 279 S CB 0.000 nan 63.200 nan 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517