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 2qrs_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGAYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.694 174.900 -0.343 0.000 0.946 1 G CA 0.000 44.984 45.100 -0.193 0.000 0.502 2 P HA 0.443 nan 4.420 nan 0.000 0.277 2 P C -0.894 176.153 177.300 -0.422 0.000 1.240 2 P CA 0.087 63.047 63.100 -0.234 0.000 0.798 2 P CB 1.578 33.219 31.700 -0.097 0.000 0.979 3 H N -0.702 118.388 119.070 0.033 0.000 2.946 3 H HA 0.539 5.093 4.556 -0.002 0.000 0.365 3 H C -0.273 175.101 175.328 0.077 0.000 1.197 3 H CA -0.468 55.605 56.048 0.042 0.000 1.131 3 H CB 2.262 32.038 29.762 0.023 0.000 1.849 3 H HN 0.543 nan 8.280 nan 0.000 0.555 4 S N 1.029 116.872 115.700 0.239 0.000 2.541 4 S HA 0.447 4.916 4.470 -0.002 0.000 0.271 4 S C -1.552 173.177 174.600 0.215 0.000 1.133 4 S CA -0.898 57.434 58.200 0.219 0.000 0.876 4 S CB 2.138 65.464 63.200 0.210 0.000 1.105 4 S HN 0.351 nan 8.310 nan 0.000 0.470 5 L N 2.341 123.715 121.223 0.252 0.000 2.316 5 L HA 0.703 5.041 4.340 -0.002 0.000 0.280 5 L C -0.589 176.464 176.870 0.304 0.000 1.006 5 L CA -0.206 54.800 54.840 0.277 0.000 0.836 5 L CB 0.783 43.067 42.059 0.376 0.000 1.221 5 L HN 0.877 nan 8.230 nan 0.000 0.418 6 R N 4.224 124.873 120.500 0.248 0.000 2.686 6 R HA 0.522 4.860 4.340 -0.002 0.000 0.283 6 R C -1.710 174.736 176.300 0.244 0.000 0.978 6 R CA -0.701 55.584 56.100 0.307 0.000 0.897 6 R CB 2.152 32.662 30.300 0.349 0.000 1.192 6 R HN 0.472 nan 8.270 nan 0.000 0.457 7 Y N 1.633 122.209 120.300 0.460 0.000 2.341 7 Y HA 0.420 4.968 4.550 -0.002 0.000 0.338 7 Y C -0.558 175.556 175.900 0.356 0.000 0.965 7 Y CA -0.636 57.721 58.100 0.428 0.000 1.108 7 Y CB 1.256 39.876 38.460 0.266 0.000 1.180 7 Y HN 0.380 nan 8.280 nan 0.000 0.458 8 F N 2.922 123.039 119.950 0.277 0.000 2.388 8 F HA 0.560 5.086 4.527 -0.002 0.000 0.358 8 F C -0.375 175.448 175.800 0.038 0.000 1.122 8 F CA -1.236 56.853 58.000 0.148 0.000 1.056 8 F CB 1.083 40.203 39.000 0.200 0.000 1.155 8 F HN 0.074 nan 8.300 nan 0.000 0.461 9 V N 2.704 122.633 119.914 0.025 0.000 2.555 9 V HA 0.656 4.774 4.120 -0.002 0.000 0.302 9 V C -0.261 175.696 176.094 -0.228 0.000 1.038 9 V CA -0.603 61.586 62.300 -0.185 0.000 0.887 9 V CB 2.125 33.785 31.823 -0.272 0.000 0.991 9 V HN 0.747 nan 8.190 nan 0.000 0.434 10 T N 3.317 117.672 114.554 -0.332 0.000 2.881 10 T HA 0.750 5.098 4.350 -0.002 0.000 0.290 10 T C -0.475 174.090 174.700 -0.225 0.000 1.000 10 T CA -0.400 61.575 62.100 -0.210 0.000 0.978 10 T CB 1.706 70.509 68.868 -0.108 0.000 0.997 10 T HN 0.969 nan 8.240 nan 0.000 0.443 11 A N 2.720 125.505 122.820 -0.059 0.000 2.332 11 A HA 0.765 5.083 4.320 -0.002 0.000 0.300 11 A C -0.850 176.804 177.584 0.117 0.000 1.153 11 A CA -0.658 51.449 52.037 0.115 0.000 0.764 11 A CB 0.933 20.090 19.000 0.262 0.000 1.174 11 A HN 0.682 nan 8.150 nan 0.000 0.467 12 V N 2.804 122.777 119.914 0.097 0.000 2.443 12 V HA 0.503 4.622 4.120 -0.002 0.000 0.293 12 V C 0.554 176.694 176.094 0.078 0.000 1.021 12 V CA -0.452 61.888 62.300 0.067 0.000 0.848 12 V CB 1.386 33.221 31.823 0.020 0.000 0.998 12 V HN 1.056 nan 8.190 nan 0.000 0.424 13 S N 4.882 120.636 115.700 0.089 0.000 2.603 13 S HA 0.685 5.154 4.470 -0.002 0.000 0.268 13 S C 0.075 174.697 174.600 0.037 0.000 1.317 13 S CA -0.752 57.499 58.200 0.085 0.000 1.012 13 S CB 0.795 64.071 63.200 0.127 0.000 0.926 13 S HN 0.939 nan 8.310 nan 0.000 0.539 14 R N -0.353 120.167 120.500 0.034 0.000 3.033 14 R HA 0.339 4.678 4.340 -0.002 0.000 0.236 14 R C -3.483 172.825 176.300 0.014 0.000 1.774 14 R CA -1.451 54.654 56.100 0.009 0.000 1.401 14 R CB -0.288 30.014 30.300 0.004 0.000 1.539 14 R HN 0.349 nan 8.270 nan 0.000 0.618 15 P HA -0.026 nan 4.420 nan 0.000 0.263 15 P C 1.047 178.354 177.300 0.011 0.000 1.175 15 P CA 2.034 65.147 63.100 0.021 0.000 0.761 15 P CB 0.793 32.509 31.700 0.026 0.000 0.794 16 G N 2.251 111.059 108.800 0.013 0.000 2.284 16 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.261 16 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.261 16 G C 0.585 175.488 174.900 0.005 0.000 0.997 16 G CA 0.373 45.478 45.100 0.008 0.000 0.621 16 G HN 0.511 nan 8.290 nan 0.000 0.534 17 L N 0.664 121.890 121.223 0.005 0.000 2.728 17 L HA 0.568 4.907 4.340 -0.002 0.000 0.238 17 L C 1.414 178.288 176.870 0.006 0.000 1.143 17 L CA 0.361 55.202 54.840 0.002 0.000 0.937 17 L CB 0.068 42.126 42.059 -0.003 0.000 1.225 17 L HN 1.122 nan 8.230 nan 0.000 0.507 18 G N 0.038 108.846 108.800 0.012 0.000 2.396 18 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.254 18 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.254 18 G C -0.871 174.044 174.900 0.026 0.000 1.248 18 G CA -0.939 44.171 45.100 0.016 0.000 1.033 18 G HN -0.023 nan 8.290 nan 0.000 0.502 19 E N 0.770 120.989 120.200 0.031 0.000 2.392 19 E HA 0.392 4.741 4.350 -0.002 0.000 0.259 19 E C -2.102 174.533 176.600 0.057 0.000 1.108 19 E CA -1.170 55.257 56.400 0.045 0.000 0.916 19 E CB 0.040 29.768 29.700 0.047 0.000 0.989 19 E HN 0.249 nan 8.360 nan 0.000 0.432 20 P HA 0.063 nan 4.420 nan 0.000 0.268 20 P C -0.216 177.152 177.300 0.112 0.000 1.205 20 P CA 0.172 63.331 63.100 0.098 0.000 0.771 20 P CB 0.480 32.257 31.700 0.129 0.000 0.858 21 R N 2.683 123.240 120.500 0.095 0.000 2.308 21 R HA 0.337 4.676 4.340 -0.002 0.000 0.305 21 R C -1.245 175.147 176.300 0.152 0.000 1.053 21 R CA -0.348 55.805 56.100 0.089 0.000 0.957 21 R CB 0.169 30.487 30.300 0.029 0.000 1.022 21 R HN 0.457 nan 8.270 nan 0.000 0.461 22 Y N 5.139 125.464 120.300 0.043 0.000 2.391 22 Y HA 0.455 5.004 4.550 -0.002 0.000 0.341 22 Y C -1.235 174.718 175.900 0.089 0.000 0.965 22 Y CA -0.858 57.273 58.100 0.052 0.000 1.067 22 Y CB 1.570 40.097 38.460 0.112 0.000 1.199 22 Y HN 0.514 nan 8.280 nan 0.000 0.450 23 M N 4.971 124.175 119.600 -0.661 0.000 2.446 23 M HA 0.463 4.941 4.480 -0.002 0.000 0.294 23 M C -1.561 174.396 176.300 -0.572 0.000 1.158 23 M CA -0.716 54.330 55.300 -0.424 0.000 0.899 23 M CB 2.942 35.401 32.600 -0.234 0.000 1.687 23 M HN 0.566 nan 8.290 nan 0.000 0.455 24 E N 1.827 121.856 120.200 -0.284 0.000 2.218 24 E HA 0.616 4.965 4.350 -0.002 0.000 0.263 24 E C -1.531 175.017 176.600 -0.086 0.000 0.879 24 E CA -0.710 55.594 56.400 -0.160 0.000 0.762 24 E CB 3.159 32.816 29.700 -0.071 0.000 1.166 24 E HN 0.374 nan 8.360 nan 0.000 0.415 25 V N 2.134 122.071 119.914 0.038 0.000 2.483 25 V HA 0.560 4.679 4.120 -0.002 0.000 0.297 25 V C 0.250 176.327 176.094 -0.027 0.000 1.027 25 V CA -0.776 61.474 62.300 -0.084 0.000 0.855 25 V CB 1.893 33.648 31.823 -0.114 0.000 0.995 25 V HN 0.751 nan 8.190 nan 0.000 0.424 26 G N 3.324 111.942 108.800 -0.303 0.000 2.371 26 G HA2 0.670 4.629 3.960 -0.002 0.000 0.326 26 G HA3 0.670 4.629 3.960 -0.002 0.000 0.326 26 G C -1.650 173.061 174.900 -0.316 0.000 1.127 26 G CA -0.297 44.527 45.100 -0.459 0.000 0.885 26 G HN 0.491 nan 8.290 nan 0.000 0.477 27 Y N 0.505 120.934 120.300 0.215 0.000 2.442 27 Y HA 0.460 5.009 4.550 -0.002 0.000 0.344 27 Y C -0.164 175.862 175.900 0.209 0.000 0.976 27 Y CA -0.941 57.344 58.100 0.308 0.000 1.040 27 Y CB 2.702 41.207 38.460 0.074 0.000 1.228 27 Y HN 0.335 nan 8.280 nan 0.000 0.451 28 V N 3.640 123.686 119.914 0.218 0.000 2.347 28 V HA 0.207 4.325 4.120 -0.002 0.000 0.280 28 V C -0.599 175.597 176.094 0.170 0.000 1.021 28 V CA -0.985 61.332 62.300 0.028 0.000 0.847 28 V CB 0.941 32.664 31.823 -0.166 0.000 0.990 28 V HN 0.887 nan 8.190 nan 0.000 0.444 29 D N 4.530 125.034 120.400 0.172 0.000 2.735 29 D HA -0.190 4.449 4.640 -0.002 0.000 0.235 29 D C 0.635 177.022 176.300 0.144 0.000 1.175 29 D CA 1.258 55.353 54.000 0.159 0.000 0.683 29 D CB -0.610 40.298 40.800 0.181 0.000 1.008 29 D HN 0.920 nan 8.370 nan 0.000 0.416 30 D N -2.514 117.962 120.400 0.128 0.000 2.978 30 D HA -0.187 4.452 4.640 -0.002 0.000 0.205 30 D C 0.435 176.903 176.300 0.279 0.000 1.093 30 D CA 1.855 55.898 54.000 0.073 0.000 1.006 30 D CB -1.647 39.141 40.800 -0.021 0.000 1.116 30 D HN 0.622 nan 8.370 nan 0.000 0.419 31 T N -1.648 113.130 114.554 0.373 0.000 2.758 31 T HA 0.465 4.813 4.350 -0.002 0.000 0.285 31 T C -0.026 174.911 174.700 0.395 0.000 0.981 31 T CA -0.762 61.579 62.100 0.401 0.000 0.965 31 T CB 2.510 71.615 68.868 0.394 0.000 0.927 31 T HN 0.118 nan 8.240 nan 0.000 0.448 32 E N 2.779 123.108 120.200 0.216 0.000 2.366 32 E HA 0.216 4.565 4.350 -0.002 0.000 0.266 32 E C -0.185 176.423 176.600 0.014 0.000 1.015 32 E CA -0.434 55.851 56.400 -0.192 0.000 0.906 32 E CB 0.250 29.755 29.700 -0.324 0.000 0.979 32 E HN 0.795 nan 8.360 nan 0.000 0.443 33 F N 3.638 123.431 119.950 -0.262 0.000 2.789 33 F HA 0.246 4.772 4.527 -0.002 0.000 0.320 33 F C -0.494 175.171 175.800 -0.226 0.000 1.079 33 F CA -0.403 57.415 58.000 -0.303 0.000 1.205 33 F CB 0.141 38.925 39.000 -0.359 0.000 1.046 33 F HN 0.111 nan 8.300 nan 0.000 0.586 34 V N -0.458 118.987 119.914 -0.782 0.000 3.087 34 V HA 0.743 4.862 4.120 -0.002 0.000 0.306 34 V C -0.991 174.894 176.094 -0.348 0.000 1.187 34 V CA -1.247 60.798 62.300 -0.424 0.000 0.999 34 V CB 1.930 33.573 31.823 -0.300 0.000 1.049 34 V HN 0.438 nan 8.190 nan 0.000 0.431 35 R N 2.082 122.416 120.500 -0.277 0.000 2.535 35 R HA 0.650 4.989 4.340 -0.002 0.000 0.274 35 R C -2.595 173.444 176.300 -0.436 0.000 1.090 35 R CA -0.518 55.374 56.100 -0.347 0.000 0.930 35 R CB 2.223 32.359 30.300 -0.273 0.000 1.223 35 R HN 0.916 nan 8.270 nan 0.000 0.441 36 F N 3.838 123.393 119.950 -0.658 0.000 2.493 36 F HA 0.476 5.002 4.527 -0.002 0.000 0.329 36 F C -1.353 174.254 175.800 -0.321 0.000 1.126 36 F CA -0.594 57.070 58.000 -0.560 0.000 0.937 36 F CB 1.752 40.312 39.000 -0.734 0.000 1.146 36 F HN 0.481 nan 8.300 nan 0.000 0.442 37 D N 3.197 123.107 120.400 -0.816 0.000 2.542 37 D HA 0.158 4.796 4.640 -0.002 0.000 0.252 37 D C 0.610 176.520 176.300 -0.651 0.000 1.222 37 D CA -0.035 53.656 54.000 -0.514 0.000 0.895 37 D CB 2.037 42.642 40.800 -0.325 0.000 1.207 37 D HN 0.556 nan 8.370 nan 0.000 0.558 38 S N 2.486 117.979 115.700 -0.345 0.000 2.440 38 S HA -0.185 4.284 4.470 -0.002 0.000 0.238 38 S C 1.029 175.550 174.600 -0.131 0.000 1.010 38 S CA 0.872 58.983 58.200 -0.148 0.000 0.972 38 S CB 0.032 63.337 63.200 0.175 0.000 0.774 38 S HN 0.369 nan 8.310 nan 0.000 0.501 39 D N 2.065 122.385 120.400 -0.134 0.000 2.363 39 D HA 0.416 5.055 4.640 -0.002 0.000 0.226 39 D C 0.734 176.961 176.300 -0.121 0.000 1.020 39 D CA 0.527 54.468 54.000 -0.098 0.000 0.892 39 D CB -0.008 40.745 40.800 -0.077 0.000 0.900 39 D HN 0.638 nan 8.370 nan 0.000 0.531 40 A N 0.332 123.044 122.820 -0.180 0.000 2.332 40 A HA 0.198 4.516 4.320 -0.002 0.000 0.258 40 A C 1.287 178.798 177.584 -0.121 0.000 1.087 40 A CA -0.397 51.542 52.037 -0.163 0.000 0.802 40 A CB 0.553 19.421 19.000 -0.219 0.000 1.042 40 A HN -0.084 nan 8.150 nan 0.000 0.489 41 E N 0.790 120.935 120.200 -0.093 0.000 2.095 41 E HA -0.204 4.145 4.350 -0.002 0.000 0.212 41 E C 0.601 177.166 176.600 -0.059 0.000 1.044 41 E CA 2.140 58.501 56.400 -0.065 0.000 0.857 41 E CB -0.073 29.593 29.700 -0.057 0.000 0.764 41 E HN 0.622 nan 8.360 nan 0.000 0.462 42 N N -0.029 118.629 118.700 -0.069 0.000 2.399 42 N HA 0.232 4.970 4.740 -0.002 0.000 0.280 42 N C -2.877 172.578 175.510 -0.093 0.000 1.008 42 N CA -2.339 50.681 53.050 -0.049 0.000 0.894 42 N CB 1.282 39.753 38.487 -0.028 0.000 1.273 42 N HN -0.243 nan 8.380 nan 0.000 0.486 43 P HA 0.332 nan 4.420 nan 0.000 0.276 43 P C -0.736 176.539 177.300 -0.042 0.000 1.253 43 P CA 0.049 62.998 63.100 -0.253 0.000 0.766 43 P CB 0.578 32.193 31.700 -0.140 0.000 0.845 44 R N 2.475 122.890 120.500 -0.141 0.000 2.604 44 R HA 0.300 4.639 4.340 -0.002 0.000 0.270 44 R C -0.906 175.511 176.300 0.195 0.000 1.052 44 R CA -0.907 55.291 56.100 0.162 0.000 0.902 44 R CB 1.393 31.736 30.300 0.072 0.000 1.233 44 R HN 0.348 nan 8.270 nan 0.000 0.455 45 Y N 2.072 122.575 120.300 0.338 0.000 2.597 45 Y HA -0.037 4.511 4.550 -0.002 0.000 0.336 45 Y C 0.776 176.737 175.900 0.101 0.000 1.216 45 Y CA 1.007 59.301 58.100 0.323 0.000 1.463 45 Y CB 0.669 39.382 38.460 0.420 0.000 1.303 45 Y HN 0.488 nan 8.280 nan 0.000 0.576 46 E N 5.702 125.938 120.200 0.059 0.000 2.314 46 E HA 0.499 4.848 4.350 -0.002 0.000 0.272 46 E C -3.186 173.305 176.600 -0.182 0.000 0.884 46 E CA -2.681 53.571 56.400 -0.246 0.000 0.753 46 E CB 2.469 32.028 29.700 -0.235 0.000 1.213 46 E HN 0.166 nan 8.360 nan 0.000 0.432 47 P HA 0.124 nan 4.420 nan 0.000 0.275 47 P C -0.399 176.808 177.300 -0.155 0.000 1.227 47 P CA -0.479 62.572 63.100 -0.081 0.000 0.781 47 P CB 0.887 32.525 31.700 -0.104 0.000 0.906 48 R N 1.009 121.408 120.500 -0.168 0.000 2.508 48 R HA 0.487 4.825 4.340 -0.002 0.000 0.300 48 R C 0.202 176.393 176.300 -0.183 0.000 0.970 48 R CA -0.256 55.738 56.100 -0.176 0.000 1.102 48 R CB 0.560 30.747 30.300 -0.189 0.000 1.246 48 R HN 0.535 nan 8.270 nan 0.000 0.539 49 A N 0.401 123.047 122.820 -0.290 0.000 2.455 49 A HA 0.490 4.808 4.320 -0.002 0.000 0.300 49 A C 0.612 177.961 177.584 -0.391 0.000 1.040 49 A CA -0.643 51.155 52.037 -0.398 0.000 0.697 49 A CB 1.977 20.477 19.000 -0.833 0.000 1.265 49 A HN -0.002 nan 8.150 nan 0.000 0.407 50 R N 1.670 122.066 120.500 -0.173 0.000 2.103 50 R HA -0.140 4.198 4.340 -0.002 0.000 0.242 50 R C 1.717 178.035 176.300 0.030 0.000 1.142 50 R CA 2.915 58.991 56.100 -0.040 0.000 0.960 50 R CB -0.272 30.059 30.300 0.051 0.000 0.858 50 R HN 0.935 nan 8.270 nan 0.000 0.439 51 W N -1.575 119.781 121.300 0.093 0.000 2.632 51 W HA -0.077 4.581 4.660 -0.002 0.000 0.248 51 W C 0.586 177.193 176.519 0.148 0.000 1.259 51 W CA 0.147 57.552 57.345 0.101 0.000 1.288 51 W CB -0.555 28.952 29.460 0.078 0.000 1.136 51 W HN 0.056 nan 8.180 nan 0.000 0.640 52 M N 1.168 120.714 119.600 -0.090 0.000 2.556 52 M HA 0.020 4.499 4.480 -0.002 0.000 0.245 52 M C 1.372 177.859 176.300 0.312 0.000 1.128 52 M CA 0.737 56.088 55.300 0.086 0.000 1.069 52 M CB -0.688 31.895 32.600 -0.028 0.000 1.469 52 M HN 0.107 nan 8.290 nan 0.000 0.494 53 E N 0.143 120.467 120.200 0.206 0.000 2.409 53 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 53 E C 1.673 178.427 176.600 0.257 0.000 1.024 53 E CA 0.609 57.139 56.400 0.217 0.000 0.861 53 E CB 0.035 29.792 29.700 0.095 0.000 0.788 53 E HN 0.607 nan 8.360 nan 0.000 0.521 54 Q N 0.559 120.506 119.800 0.245 0.000 2.172 54 Q HA -0.053 4.285 4.340 -0.002 0.000 0.200 54 Q C 0.298 176.417 176.000 0.199 0.000 0.964 54 Q CA 0.524 56.448 55.803 0.202 0.000 0.855 54 Q CB 0.166 29.017 28.738 0.189 0.000 0.918 54 Q HN 0.157 nan 8.270 nan 0.000 0.444 55 E N 1.296 121.617 120.200 0.202 0.000 2.415 55 E HA 0.080 4.428 4.350 -0.002 0.000 0.263 55 E C 0.206 176.962 176.600 0.260 0.000 0.995 55 E CA 0.254 56.688 56.400 0.057 0.000 0.915 55 E CB 0.591 30.030 29.700 -0.435 0.000 0.951 55 E HN 0.228 nan 8.360 nan 0.000 0.449 56 G N 3.398 112.314 108.800 0.194 0.000 2.621 56 G HA2 0.137 4.095 3.960 -0.002 0.000 0.271 56 G HA3 0.137 4.095 3.960 -0.002 0.000 0.271 56 G C -1.280 173.838 174.900 0.363 0.000 1.236 56 G CA -0.868 44.391 45.100 0.264 0.000 0.958 56 G HN 0.316 nan 8.290 nan 0.000 0.512 57 P HA -0.136 nan 4.420 nan 0.000 0.217 57 P C 1.089 178.542 177.300 0.254 0.000 1.148 57 P CA 1.377 64.679 63.100 0.336 0.000 0.828 57 P CB 0.286 32.113 31.700 0.211 0.000 0.783 58 E N -1.244 119.067 120.200 0.185 0.000 2.106 58 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 58 E C 2.188 178.845 176.600 0.096 0.000 0.984 58 E CA 0.813 57.290 56.400 0.129 0.000 0.806 58 E CB -0.665 29.104 29.700 0.115 0.000 0.750 58 E HN 0.280 nan 8.360 nan 0.000 0.458 59 Y N 0.075 120.351 120.300 -0.040 0.000 2.089 59 Y HA -0.272 4.277 4.550 -0.003 0.000 0.282 59 Y C 1.679 177.411 175.900 -0.279 0.000 1.139 59 Y CA 1.784 59.758 58.100 -0.210 0.000 1.123 59 Y CB -0.558 37.680 38.460 -0.370 0.000 0.980 59 Y HN 0.058 nan 8.280 nan 0.000 0.493 60 W N 0.596 121.942 121.300 0.076 0.000 2.338 60 W HA -0.180 4.479 4.660 -0.001 0.000 0.304 60 W C 2.504 178.971 176.519 -0.088 0.000 1.212 60 W CA 1.405 58.731 57.345 -0.031 0.000 1.264 60 W CB -0.535 28.999 29.460 0.124 0.000 1.142 60 W HN 0.177 nan 8.180 nan 0.000 0.512 61 E N 1.160 121.453 120.200 0.155 0.000 2.051 61 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 61 E C 2.151 178.735 176.600 -0.028 0.000 0.991 61 E CA 1.768 58.218 56.400 0.084 0.000 0.799 61 E CB -0.340 29.411 29.700 0.085 0.000 0.748 61 E HN 0.210 nan 8.360 nan 0.000 0.449 62 R N 0.064 120.495 120.500 -0.115 0.000 2.081 62 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 62 R C 1.909 178.027 176.300 -0.304 0.000 1.131 62 R CA 1.621 57.613 56.100 -0.179 0.000 0.960 62 R CB -0.127 30.067 30.300 -0.176 0.000 0.856 62 R HN 0.093 nan 8.270 nan 0.000 0.436 63 E N 0.027 119.915 120.200 -0.520 0.000 2.072 63 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 63 E C 2.011 178.380 176.600 -0.385 0.000 0.985 63 E CA 1.723 57.669 56.400 -0.756 0.000 0.801 63 E CB -0.469 28.399 29.700 -1.387 0.000 0.750 63 E HN 0.372 nan 8.360 nan 0.000 0.452 64 T N 2.003 116.518 114.554 -0.065 0.000 2.708 64 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 64 T C 1.777 176.491 174.700 0.023 0.000 1.037 64 T CA 1.107 63.314 62.100 0.178 0.000 1.146 64 T CB -0.051 68.980 68.868 0.272 0.000 0.865 64 T HN 0.075 nan 8.240 nan 0.000 0.435 65 Q N 0.846 120.633 119.800 -0.021 0.000 2.119 65 Q HA -0.031 4.308 4.340 -0.002 0.000 0.201 65 Q C 2.244 178.188 176.000 -0.093 0.000 0.972 65 Q CA 1.190 56.970 55.803 -0.038 0.000 0.847 65 Q CB -0.318 28.403 28.738 -0.028 0.000 0.903 65 Q HN 0.530 nan 8.270 nan 0.000 0.433 66 K N 0.491 120.806 120.400 -0.141 0.000 2.148 66 K HA -0.039 4.279 4.320 -0.002 0.000 0.204 66 K C 1.954 178.453 176.600 -0.168 0.000 1.050 66 K CA 1.058 57.252 56.287 -0.156 0.000 0.942 66 K CB -0.039 32.338 32.500 -0.204 0.000 0.724 66 K HN 0.104 nan 8.250 nan 0.000 0.446 67 A N 1.297 123.983 122.820 -0.224 0.000 1.930 67 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 67 A C 1.814 179.157 177.584 -0.402 0.000 1.175 67 A CA 1.532 53.355 52.037 -0.355 0.000 0.627 67 A CB -0.283 18.193 19.000 -0.873 0.000 0.815 67 A HN 0.328 nan 8.150 nan 0.000 0.443 68 K N -0.547 119.678 120.400 -0.293 0.000 2.155 68 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 68 K C 2.070 178.591 176.600 -0.132 0.000 1.052 68 K CA 0.903 57.109 56.287 -0.135 0.000 0.948 68 K CB -0.328 32.172 32.500 -0.000 0.000 0.728 68 K HN 0.443 nan 8.250 nan 0.000 0.448 69 G N 1.554 110.280 108.800 -0.123 0.000 2.404 69 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 69 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 69 G C 1.333 176.161 174.900 -0.121 0.000 1.174 69 G CA 0.658 45.699 45.100 -0.099 0.000 0.780 69 G HN 0.170 nan 8.290 nan 0.000 0.537 70 N N 0.594 119.214 118.700 -0.133 0.000 2.104 70 N HA -0.111 4.628 4.740 -0.002 0.000 0.190 70 N C 2.028 177.367 175.510 -0.284 0.000 1.024 70 N CA 1.288 54.292 53.050 -0.077 0.000 0.853 70 N CB -0.435 38.095 38.487 0.072 0.000 1.008 70 N HN 0.598 nan 8.380 nan 0.000 0.424 71 E N 0.429 120.219 120.200 -0.684 0.000 2.097 71 E HA -0.291 4.058 4.350 -0.002 0.000 0.196 71 E C 1.791 178.223 176.600 -0.280 0.000 1.000 71 E CA 1.340 57.218 56.400 -0.870 0.000 0.804 71 E CB 0.036 29.468 29.700 -0.447 0.000 0.740 71 E HN 0.194 nan 8.360 nan 0.000 0.454 72 Q N 0.321 120.024 119.800 -0.162 0.000 2.079 72 Q HA -0.096 4.243 4.340 -0.002 0.000 0.200 72 Q C 2.094 178.054 176.000 -0.068 0.000 0.974 72 Q CA 2.192 57.948 55.803 -0.077 0.000 0.840 72 Q CB -0.270 28.430 28.738 -0.063 0.000 0.898 72 Q HN 0.162 nan 8.270 nan 0.000 0.430 73 S N -0.303 115.338 115.700 -0.098 0.000 2.368 73 S HA -0.102 4.367 4.470 -0.002 0.000 0.225 73 S C 1.547 176.020 174.600 -0.211 0.000 1.030 73 S CA 1.331 59.434 58.200 -0.162 0.000 0.999 73 S CB -0.448 62.618 63.200 -0.223 0.000 0.844 73 S HN 0.420 nan 8.310 nan 0.000 0.459 74 F N 1.595 121.504 119.950 -0.069 0.000 2.259 74 F HA 0.061 4.587 4.527 -0.002 0.000 0.298 74 F C 2.519 178.330 175.800 0.017 0.000 1.088 74 F CA 0.792 58.801 58.000 0.016 0.000 1.358 74 F CB -0.280 38.774 39.000 0.091 0.000 1.040 74 F HN 0.066 nan 8.300 nan 0.000 0.505 75 R N 0.621 121.198 120.500 0.129 0.000 2.083 75 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 75 R C 2.027 178.357 176.300 0.049 0.000 1.137 75 R CA 1.920 58.074 56.100 0.090 0.000 0.951 75 R CB -0.655 29.673 30.300 0.047 0.000 0.851 75 R HN 0.186 nan 8.270 nan 0.000 0.434 76 V N 1.742 121.658 119.914 0.003 0.000 2.295 76 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 76 V C 1.839 177.912 176.094 -0.035 0.000 1.049 76 V CA 2.094 64.382 62.300 -0.021 0.000 1.024 76 V CB -0.541 31.254 31.823 -0.046 0.000 0.648 76 V HN 0.360 nan 8.190 nan 0.000 0.447 77 D N 0.035 120.397 120.400 -0.063 0.000 2.144 77 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 77 D C 2.139 178.413 176.300 -0.044 0.000 0.984 77 D CA 1.101 55.043 54.000 -0.097 0.000 0.834 77 D CB -0.211 40.485 40.800 -0.173 0.000 0.955 77 D HN 0.335 nan 8.370 nan 0.000 0.465 78 L N 0.217 121.472 121.223 0.054 0.000 2.083 78 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 78 L C 2.620 179.529 176.870 0.065 0.000 1.083 78 L CA 0.997 55.904 54.840 0.113 0.000 0.752 78 L CB -0.177 41.990 42.059 0.179 0.000 0.899 78 L HN -0.043 nan 8.230 nan 0.000 0.433 79 R N -0.679 119.845 120.500 0.039 0.000 2.075 79 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 79 R C 2.254 178.549 176.300 -0.008 0.000 1.126 79 R CA 1.911 58.027 56.100 0.026 0.000 0.963 79 R CB -0.200 30.111 30.300 0.018 0.000 0.858 79 R HN 0.259 nan 8.270 nan 0.000 0.435 80 T N 1.535 116.065 114.554 -0.040 0.000 2.652 80 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 80 T C 1.755 176.403 174.700 -0.086 0.000 1.039 80 T CA 1.362 63.422 62.100 -0.068 0.000 1.153 80 T CB -0.162 68.648 68.868 -0.097 0.000 0.863 80 T HN 0.177 nan 8.240 nan 0.000 0.428 81 L N 0.838 121.978 121.223 -0.138 0.000 2.131 81 L HA -0.013 4.326 4.340 -0.002 0.000 0.210 81 L C 2.577 179.414 176.870 -0.054 0.000 1.092 81 L CA 0.634 55.356 54.840 -0.197 0.000 0.759 81 L CB -0.657 41.010 42.059 -0.654 0.000 0.903 81 L HN 0.272 nan 8.230 nan 0.000 0.435 82 L N 0.378 121.582 121.223 -0.031 0.000 2.042 82 L HA -0.174 4.164 4.340 -0.002 0.000 0.210 82 L C 2.297 179.182 176.870 0.025 0.000 1.076 82 L CA 2.295 57.133 54.840 -0.004 0.000 0.749 82 L CB -0.988 41.095 42.059 0.040 0.000 0.893 82 L HN 0.295 nan 8.230 nan 0.000 0.432 83 G N -1.338 107.466 108.800 0.007 0.000 2.408 83 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.215 83 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.215 83 G C 1.657 176.542 174.900 -0.024 0.000 1.156 83 G CA 0.607 45.705 45.100 -0.003 0.000 0.793 83 G HN 0.557 nan 8.290 nan 0.000 0.535 84 A N -0.136 122.654 122.820 -0.050 0.000 2.019 84 A HA 0.065 4.383 4.320 -0.002 0.000 0.219 84 A C 1.808 179.243 177.584 -0.249 0.000 1.164 84 A CA 0.942 52.885 52.037 -0.157 0.000 0.644 84 A CB -0.426 18.450 19.000 -0.206 0.000 0.805 84 A HN 0.430 nan 8.150 nan 0.000 0.449 85 Y N -1.153 119.106 120.300 -0.069 0.000 2.524 85 Y HA 0.203 4.751 4.550 -0.002 0.000 0.266 85 Y C 0.829 176.726 175.900 -0.005 0.000 1.180 85 Y CA -0.259 57.831 58.100 -0.016 0.000 1.244 85 Y CB -0.091 38.394 38.460 0.041 0.000 1.125 85 Y HN 0.432 nan 8.280 nan 0.000 0.524 86 N N 1.824 120.569 118.700 0.075 0.000 2.714 86 N HA -0.244 4.494 4.740 -0.002 0.000 0.252 86 N C -0.989 174.571 175.510 0.082 0.000 1.014 86 N CA 0.667 53.750 53.050 0.055 0.000 0.735 86 N CB -0.863 37.644 38.487 0.034 0.000 0.924 86 N HN 0.517 nan 8.380 nan 0.000 0.540 87 Q N -0.213 119.640 119.800 0.087 0.000 2.235 87 Q HA 0.470 4.808 4.340 -0.002 0.000 0.256 87 Q C 0.028 176.092 176.000 0.105 0.000 0.951 87 Q CA -0.802 55.060 55.803 0.098 0.000 0.890 87 Q CB 1.168 29.929 28.738 0.039 0.000 1.279 87 Q HN 0.296 nan 8.270 nan 0.000 0.444 88 S N 1.471 117.245 115.700 0.124 0.000 2.558 88 S HA -0.052 4.417 4.470 -0.002 0.000 0.291 88 S C 0.891 175.562 174.600 0.119 0.000 1.306 88 S CA -0.035 58.226 58.200 0.103 0.000 1.056 88 S CB 0.482 63.736 63.200 0.089 0.000 0.836 88 S HN 0.510 nan 8.310 nan 0.000 0.504 89 K N 2.024 122.475 120.400 0.084 0.000 2.209 89 K HA -0.077 4.241 4.320 -0.002 0.000 0.204 89 K C 1.778 178.426 176.600 0.081 0.000 1.048 89 K CA 1.084 57.420 56.287 0.081 0.000 0.940 89 K CB -0.206 32.327 32.500 0.055 0.000 0.729 89 K HN 0.751 nan 8.250 nan 0.000 0.451 90 G N 1.068 109.907 108.800 0.065 0.000 3.233 90 G HA2 0.112 4.071 3.960 -0.002 0.000 0.227 90 G HA3 0.112 4.071 3.960 -0.002 0.000 0.227 90 G C 0.254 175.172 174.900 0.029 0.000 1.175 90 G CA -0.238 44.888 45.100 0.044 0.000 0.781 90 G HN 0.225 nan 8.290 nan 0.000 0.542 91 G N -0.137 108.695 108.800 0.053 0.000 2.400 91 G HA2 0.419 4.377 3.960 -0.002 0.000 0.301 91 G HA3 0.419 4.377 3.960 -0.002 0.000 0.301 91 G C -0.212 174.579 174.900 -0.181 0.000 1.154 91 G CA -0.176 44.892 45.100 -0.053 0.000 0.852 91 G HN 0.187 nan 8.290 nan 0.000 0.511 92 S N 0.624 116.136 115.700 -0.313 0.000 2.537 92 S HA 0.487 4.955 4.470 -0.002 0.000 0.275 92 S C -0.394 173.831 174.600 -0.624 0.000 1.272 92 S CA -0.672 57.355 58.200 -0.289 0.000 1.050 92 S CB 0.199 63.298 63.200 -0.168 0.000 0.961 92 S HN 0.586 nan 8.310 nan 0.000 0.496 93 H N 1.838 120.891 119.070 -0.029 0.000 2.865 93 H HA 0.489 5.043 4.556 -0.002 0.000 0.372 93 H C -0.694 174.587 175.328 -0.078 0.000 1.173 93 H CA -0.557 55.424 56.048 -0.112 0.000 1.147 93 H CB 1.934 31.657 29.762 -0.065 0.000 1.805 93 H HN 0.539 nan 8.280 nan 0.000 0.553 94 T N 2.333 116.845 114.554 -0.070 0.000 2.861 94 T HA 0.520 4.869 4.350 -0.002 0.000 0.287 94 T C 0.229 174.972 174.700 0.071 0.000 1.003 94 T CA -0.587 61.512 62.100 -0.003 0.000 0.977 94 T CB 1.192 70.033 68.868 -0.046 0.000 0.996 94 T HN 0.289 nan 8.240 nan 0.000 0.448 95 I N 2.735 123.424 120.570 0.197 0.000 2.465 95 I HA 0.432 4.601 4.170 -0.002 0.000 0.291 95 I C -0.228 176.000 176.117 0.184 0.000 1.014 95 I CA -0.739 60.741 61.300 0.300 0.000 1.093 95 I CB 2.027 40.309 38.000 0.470 0.000 1.267 95 I HN 0.427 nan 8.210 nan 0.000 0.431 96 Q N 4.439 124.339 119.800 0.167 0.000 2.413 96 Q HA 0.803 5.142 4.340 -0.002 0.000 0.276 96 Q C -1.515 174.500 176.000 0.024 0.000 1.099 96 Q CA -0.830 55.006 55.803 0.055 0.000 0.814 96 Q CB 3.648 32.409 28.738 0.039 0.000 1.379 96 Q HN 0.399 nan 8.270 nan 0.000 0.436 97 V N 1.758 121.607 119.914 -0.109 0.000 3.012 97 V HA 0.562 4.680 4.120 -0.002 0.000 0.307 97 V C -1.022 174.917 176.094 -0.259 0.000 1.166 97 V CA -0.690 61.467 62.300 -0.240 0.000 0.974 97 V CB 2.240 33.848 31.823 -0.359 0.000 1.040 97 V HN 0.663 nan 8.190 nan 0.000 0.428 98 I N 2.494 122.899 120.570 -0.275 0.000 2.439 98 I HA 0.583 4.752 4.170 -0.002 0.000 0.285 98 I C -0.469 175.594 176.117 -0.090 0.000 1.021 98 I CA -0.134 60.935 61.300 -0.386 0.000 1.091 98 I CB 1.958 39.597 38.000 -0.601 0.000 1.242 98 I HN 0.645 nan 8.210 nan 0.000 0.439 99 S N 4.201 119.932 115.700 0.053 0.000 2.557 99 S HA 0.959 5.428 4.470 -0.002 0.000 0.291 99 S C -0.452 174.387 174.600 0.398 0.000 1.116 99 S CA -0.190 58.146 58.200 0.227 0.000 0.992 99 S CB 1.726 65.033 63.200 0.177 0.000 1.028 99 S HN 0.991 nan 8.310 nan 0.000 0.484 100 G N 1.467 110.553 108.800 0.477 0.000 2.327 100 G HA2 0.412 4.371 3.960 -0.002 0.000 0.291 100 G HA3 0.412 4.371 3.960 -0.002 0.000 0.291 100 G C -1.090 174.109 174.900 0.499 0.000 1.290 100 G CA 0.024 45.443 45.100 0.532 0.000 0.857 100 G HN 1.641 nan 8.290 nan 0.000 0.520 101 c N -1.121 117.725 118.600 0.410 0.000 2.547 101 c HA 0.890 5.458 4.570 -0.002 0.000 0.313 101 c C -0.439 173.823 174.090 0.287 0.000 1.191 101 c CA -0.962 55.540 56.329 0.289 0.000 1.474 101 c CB 1.191 43.803 42.510 0.171 0.000 2.081 101 c HN 1.049 nan 8.230 nan 0.000 0.476 102 E N 1.914 122.256 120.200 0.236 0.000 2.158 102 E HA 0.674 5.023 4.350 -0.002 0.000 0.271 102 E C -1.290 175.376 176.600 0.110 0.000 0.911 102 E CA -0.433 56.094 56.400 0.210 0.000 0.767 102 E CB 1.531 31.381 29.700 0.249 0.000 1.120 102 E HN 0.700 nan 8.360 nan 0.000 0.405 103 V N 3.632 123.610 119.914 0.107 0.000 2.604 103 V HA 0.524 4.643 4.120 -0.002 0.000 0.305 103 V C 0.830 176.953 176.094 0.048 0.000 1.043 103 V CA -0.590 61.752 62.300 0.070 0.000 0.888 103 V CB 1.631 33.502 31.823 0.080 0.000 0.995 103 V HN 0.834 nan 8.190 nan 0.000 0.429 104 G N 1.902 110.714 108.800 0.021 0.000 2.651 104 G HA2 0.319 4.278 3.960 -0.002 0.000 0.260 104 G HA3 0.319 4.278 3.960 -0.002 0.000 0.260 104 G C 1.160 176.066 174.900 0.010 0.000 1.216 104 G CA 0.316 45.416 45.100 -0.000 0.000 0.913 104 G HN 0.967 nan 8.290 nan 0.000 0.535 105 S N -0.394 115.301 115.700 -0.007 0.000 2.419 105 S HA -0.173 4.296 4.470 -0.002 0.000 0.233 105 S C 1.557 176.166 174.600 0.013 0.000 1.016 105 S CA 1.652 59.858 58.200 0.010 0.000 0.974 105 S CB -0.212 62.983 63.200 -0.009 0.000 0.786 105 S HN 0.703 nan 8.310 nan 0.000 0.492 106 D N 0.875 121.277 120.400 0.002 0.000 2.363 106 D HA 0.188 4.826 4.640 -0.002 0.000 0.226 106 D C 1.440 177.739 176.300 -0.002 0.000 1.020 106 D CA 0.689 54.687 54.000 -0.002 0.000 0.892 106 D CB -0.921 39.874 40.800 -0.008 0.000 0.900 106 D HN 0.624 nan 8.370 nan 0.000 0.531 107 G N 0.009 108.814 108.800 0.007 0.000 2.157 107 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.248 107 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.248 107 G C 0.157 175.055 174.900 -0.003 0.000 0.979 107 G CA -0.238 44.864 45.100 0.003 0.000 0.650 107 G HN 0.330 nan 8.290 nan 0.000 0.529 108 R N -0.236 120.262 120.500 -0.003 0.000 2.410 108 R HA 0.481 4.820 4.340 -0.002 0.000 0.288 108 R C 0.452 176.749 176.300 -0.004 0.000 1.051 108 R CA -1.004 55.091 56.100 -0.009 0.000 1.021 108 R CB 1.240 31.532 30.300 -0.012 0.000 1.032 108 R HN 0.341 nan 8.270 nan 0.000 0.481 109 L N 3.130 124.347 121.223 -0.010 0.000 2.513 109 L HA -0.067 4.271 4.340 -0.002 0.000 0.272 109 L C 0.905 177.764 176.870 -0.018 0.000 1.187 109 L CA 0.461 55.296 54.840 -0.009 0.000 0.895 109 L CB 0.363 42.410 42.059 -0.019 0.000 1.147 109 L HN 0.613 nan 8.230 nan 0.000 0.483 110 L N 4.012 125.226 121.223 -0.014 0.000 2.286 110 L HA 0.378 4.717 4.340 -0.002 0.000 0.203 110 L C 0.373 177.205 176.870 -0.063 0.000 1.068 110 L CA 0.615 55.441 54.840 -0.024 0.000 0.811 110 L CB -0.064 41.993 42.059 -0.002 0.000 0.989 110 L HN 0.829 nan 8.230 nan 0.000 0.467 111 R N -1.085 119.355 120.500 -0.100 0.000 2.561 111 R HA 0.574 4.913 4.340 -0.002 0.000 0.266 111 R C -0.980 175.108 176.300 -0.352 0.000 1.091 111 R CA -0.014 55.931 56.100 -0.258 0.000 0.927 111 R CB 1.349 31.446 30.300 -0.338 0.000 1.240 111 R HN 0.061 nan 8.270 nan 0.000 0.449 112 G N 2.710 111.288 108.800 -0.371 0.000 2.415 112 G HA2 0.574 4.533 3.960 -0.002 0.000 0.327 112 G HA3 0.574 4.533 3.960 -0.002 0.000 0.327 112 G C -1.586 173.126 174.900 -0.314 0.000 1.182 112 G CA -0.308 44.661 45.100 -0.218 0.000 0.924 112 G HN 0.374 nan 8.290 nan 0.000 0.470 113 Y N 0.121 120.496 120.300 0.124 0.000 2.409 113 Y HA 0.591 5.140 4.550 -0.002 0.000 0.343 113 Y C 0.227 176.216 175.900 0.149 0.000 0.973 113 Y CA -0.929 57.241 58.100 0.117 0.000 1.064 113 Y CB 2.996 41.513 38.460 0.095 0.000 1.207 113 Y HN 0.467 nan 8.280 nan 0.000 0.452 114 Q N 2.695 122.688 119.800 0.323 0.000 3.550 114 Q HA 0.321 4.660 4.340 -0.002 0.000 0.206 114 Q C -1.905 174.347 176.000 0.420 0.000 0.891 114 Q CA -0.315 55.688 55.803 0.334 0.000 0.737 114 Q CB 0.772 29.743 28.738 0.389 0.000 1.417 114 Q HN 0.746 nan 8.270 nan 0.000 0.460 115 Q N 1.640 121.606 119.800 0.277 0.000 2.337 115 Q HA 0.574 4.913 4.340 -0.002 0.000 0.266 115 Q C -1.186 174.941 176.000 0.211 0.000 1.023 115 Q CA -0.709 55.274 55.803 0.299 0.000 0.829 115 Q CB 2.143 30.992 28.738 0.186 0.000 1.306 115 Q HN 0.437 nan 8.270 nan 0.000 0.449 116 Y N 0.171 120.649 120.300 0.296 0.000 2.485 116 Y HA 0.760 5.309 4.550 -0.002 0.000 0.345 116 Y C -0.376 175.690 175.900 0.276 0.000 0.998 116 Y CA -0.827 57.448 58.100 0.293 0.000 1.059 116 Y CB 2.278 40.956 38.460 0.364 0.000 1.234 116 Y HN 0.686 nan 8.280 nan 0.000 0.461 117 A N 2.004 125.055 122.820 0.385 0.000 2.449 117 A HA 0.670 4.989 4.320 -0.002 0.000 0.302 117 A C -2.491 175.267 177.584 0.291 0.000 1.048 117 A CA -0.655 51.566 52.037 0.307 0.000 0.708 117 A CB 1.140 20.248 19.000 0.181 0.000 1.274 117 A HN 0.621 nan 8.150 nan 0.000 0.410 118 Y N 1.388 121.750 120.300 0.103 0.000 2.350 118 Y HA 0.449 4.998 4.550 -0.002 0.000 0.338 118 Y C -0.120 175.761 175.900 -0.032 0.000 0.961 118 Y CA -0.808 57.275 58.100 -0.028 0.000 1.100 118 Y CB 1.173 39.533 38.460 -0.166 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.482 124.572 120.400 -0.515 0.000 2.751 119 D HA -0.189 4.450 4.640 -0.002 0.000 0.233 119 D C 1.154 177.368 176.300 -0.143 0.000 1.149 119 D CA 1.981 55.751 54.000 -0.383 0.000 0.682 119 D CB -1.145 39.356 40.800 -0.498 0.000 1.068 119 D HN 1.251 nan 8.370 nan 0.000 0.429 120 G N -1.971 106.795 108.800 -0.057 0.000 2.159 120 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.256 120 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.256 120 G C 0.446 175.369 174.900 0.039 0.000 0.977 120 G CA 0.403 45.503 45.100 0.000 0.000 0.652 120 G HN 0.627 nan 8.290 nan 0.000 0.531 121 C N 0.749 120.090 119.300 0.068 0.000 2.507 121 C HA 0.609 5.068 4.460 -0.002 0.000 0.319 121 C C 0.161 175.256 174.990 0.173 0.000 1.208 121 C CA -1.323 57.758 59.018 0.106 0.000 1.619 121 C CB 1.495 29.298 27.740 0.104 0.000 2.230 121 C HN 0.452 nan 8.230 nan 0.000 0.492 122 D N 0.560 121.060 120.400 0.166 0.000 2.571 122 D HA -0.001 4.637 4.640 -0.002 0.000 0.231 122 D C -0.036 176.429 176.300 0.275 0.000 1.133 122 D CA 0.701 54.826 54.000 0.208 0.000 0.862 122 D CB 0.464 41.358 40.800 0.157 0.000 1.179 122 D HN 0.731 nan 8.370 nan 0.000 0.474 123 Y N 2.423 122.835 120.300 0.187 0.000 2.740 123 Y HA 0.400 4.949 4.550 -0.002 0.000 0.257 123 Y C 0.120 176.089 175.900 0.115 0.000 1.064 123 Y CA -0.004 58.193 58.100 0.162 0.000 1.351 123 Y CB 0.685 39.255 38.460 0.183 0.000 1.439 123 Y HN 0.427 nan 8.280 nan 0.000 0.488 124 I N 0.641 121.376 120.570 0.274 0.000 2.841 124 I HA 0.657 4.825 4.170 -0.002 0.000 0.298 124 I C -1.912 174.481 176.117 0.459 0.000 1.304 124 I CA -0.963 60.450 61.300 0.188 0.000 1.019 124 I CB 2.112 40.075 38.000 -0.062 0.000 1.282 124 I HN 0.201 nan 8.210 nan 0.000 0.432 125 A N 5.687 128.803 122.820 0.493 0.000 2.549 125 A HA 0.661 4.979 4.320 -0.002 0.000 0.297 125 A C -1.925 175.977 177.584 0.530 0.000 1.061 125 A CA -0.526 51.830 52.037 0.531 0.000 0.690 125 A CB 1.691 20.891 19.000 0.333 0.000 1.287 125 A HN 0.640 nan 8.150 nan 0.000 0.402 126 L N 1.944 123.385 121.223 0.364 0.000 2.367 126 L HA 0.334 4.672 4.340 -0.002 0.000 0.275 126 L C -0.030 176.795 176.870 -0.075 0.000 1.129 126 L CA -0.113 54.638 54.840 -0.148 0.000 0.839 126 L CB 0.126 42.013 42.059 -0.287 0.000 1.133 126 L HN 0.686 nan 8.230 nan 0.000 0.453 127 N N 3.405 122.017 118.700 -0.147 0.000 2.444 127 N HA 0.034 4.772 4.740 -0.002 0.000 0.255 127 N C 0.715 176.162 175.510 -0.104 0.000 1.255 127 N CA -0.172 52.833 53.050 -0.075 0.000 0.933 127 N CB 0.547 38.996 38.487 -0.064 0.000 1.143 127 N HN 0.634 nan 8.380 nan 0.000 0.453 128 E N 0.033 120.189 120.200 -0.072 0.000 2.273 128 E HA -0.222 4.126 4.350 -0.002 0.000 0.198 128 E C 0.489 177.034 176.600 -0.091 0.000 1.002 128 E CA 1.132 57.479 56.400 -0.088 0.000 0.828 128 E CB 0.017 29.679 29.700 -0.063 0.000 0.747 128 E HN 0.564 nan 8.360 nan 0.000 0.491 129 D N 0.213 120.560 120.400 -0.088 0.000 2.347 129 D HA -0.144 4.494 4.640 -0.002 0.000 0.215 129 D C 0.920 177.156 176.300 -0.107 0.000 0.976 129 D CA 0.265 54.215 54.000 -0.083 0.000 0.884 129 D CB -0.299 40.459 40.800 -0.070 0.000 0.915 129 D HN 0.192 nan 8.370 nan 0.000 0.526 130 L N -1.540 119.593 121.223 -0.150 0.000 4.001 130 L HA -0.294 4.045 4.340 -0.002 0.000 0.413 130 L C 1.035 177.783 176.870 -0.203 0.000 1.185 130 L CA 0.760 55.491 54.840 -0.182 0.000 0.963 130 L CB -1.670 40.321 42.059 -0.114 0.000 1.976 130 L HN 0.167 nan 8.230 nan 0.000 0.939 131 K N -1.203 119.064 120.400 -0.222 0.000 2.550 131 K HA 0.161 4.480 4.320 -0.002 0.000 0.205 131 K C 0.852 177.314 176.600 -0.230 0.000 1.429 131 K CA 0.941 57.120 56.287 -0.179 0.000 0.997 131 K CB 1.142 33.588 32.500 -0.090 0.000 1.328 131 K HN 0.485 nan 8.250 nan 0.000 0.546 132 T N -1.990 112.399 114.554 -0.274 0.000 2.926 132 T HA 0.574 4.923 4.350 -0.002 0.000 0.289 132 T C -1.225 173.266 174.700 -0.348 0.000 1.054 132 T CA -0.850 61.129 62.100 -0.203 0.000 1.015 132 T CB 1.258 70.106 68.868 -0.032 0.000 1.167 132 T HN 0.066 nan 8.240 nan 0.000 0.526 133 W N -0.123 121.233 121.300 0.093 0.000 2.781 133 W HA 0.597 5.256 4.660 -0.002 0.000 0.345 133 W C -0.428 176.131 176.519 0.067 0.000 1.085 133 W CA -0.773 56.638 57.345 0.109 0.000 1.198 133 W CB 1.907 31.454 29.460 0.146 0.000 1.423 133 W HN 0.587 nan 8.180 nan 0.000 0.532 134 T N 2.515 117.258 114.554 0.315 0.000 2.788 134 T HA 0.619 4.968 4.350 -0.002 0.000 0.296 134 T C -0.304 174.483 174.700 0.146 0.000 1.009 134 T CA -0.401 61.807 62.100 0.181 0.000 0.949 134 T CB 0.508 69.458 68.868 0.137 0.000 0.946 134 T HN 0.484 nan 8.240 nan 0.000 0.453 135 A N 2.279 125.131 122.820 0.053 0.000 2.276 135 A HA 0.742 5.060 4.320 -0.002 0.000 0.316 135 A C 1.265 178.805 177.584 -0.072 0.000 1.229 135 A CA -0.636 51.353 52.037 -0.080 0.000 0.851 135 A CB 0.579 19.482 19.000 -0.161 0.000 1.165 135 A HN 0.928 nan 8.150 nan 0.000 0.513 136 A N 2.102 124.867 122.820 -0.092 0.000 2.119 136 A HA 0.344 4.662 4.320 -0.002 0.000 0.216 136 A C 0.640 178.204 177.584 -0.032 0.000 1.152 136 A CA 1.568 53.591 52.037 -0.024 0.000 0.708 136 A CB -0.338 18.687 19.000 0.040 0.000 0.805 136 A HN 0.945 nan 8.150 nan 0.000 0.460 137 D N -4.379 115.961 120.400 -0.100 0.000 2.825 137 D HA 0.215 4.853 4.640 -0.002 0.000 0.327 137 D C 0.643 176.856 176.300 -0.145 0.000 1.277 137 D CA -0.318 53.637 54.000 -0.074 0.000 0.950 137 D CB -0.126 40.681 40.800 0.012 0.000 1.438 137 D HN -0.101 nan 8.370 nan 0.000 0.526 138 M N 0.163 119.681 119.600 -0.136 0.000 2.086 138 M HA -0.027 4.451 4.480 -0.002 0.000 0.261 138 M C 1.868 178.031 176.300 -0.229 0.000 1.067 138 M CA 2.440 57.639 55.300 -0.168 0.000 1.116 138 M CB -0.346 32.163 32.600 -0.152 0.000 1.348 138 M HN 0.568 nan 8.290 nan 0.000 0.407 139 A N 0.242 122.888 122.820 -0.290 0.000 1.908 139 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 139 A C 2.269 179.683 177.584 -0.283 0.000 1.181 139 A CA 2.026 53.885 52.037 -0.297 0.000 0.627 139 A CB -1.271 17.470 19.000 -0.432 0.000 0.818 139 A HN 0.681 nan 8.150 nan 0.000 0.445 140 A N -0.672 121.845 122.820 -0.504 0.000 2.067 140 A HA 0.087 4.405 4.320 -0.002 0.000 0.219 140 A C 2.049 179.337 177.584 -0.494 0.000 1.158 140 A CA 1.185 52.697 52.037 -0.874 0.000 0.661 140 A CB -0.500 17.787 19.000 -1.188 0.000 0.801 140 A HN 0.482 nan 8.150 nan 0.000 0.452 141 L N -0.287 120.745 121.223 -0.319 0.000 2.201 141 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 141 L C 2.122 178.874 176.870 -0.196 0.000 1.105 141 L CA 0.433 55.143 54.840 -0.216 0.000 0.775 141 L CB -0.347 41.618 42.059 -0.157 0.000 0.913 141 L HN 0.319 nan 8.230 nan 0.000 0.440 142 I N -0.412 120.029 120.570 -0.216 0.000 2.252 142 I HA -0.207 3.961 4.170 -0.002 0.000 0.245 142 I C 2.489 178.462 176.117 -0.239 0.000 1.102 142 I CA 1.512 62.706 61.300 -0.175 0.000 1.385 142 I CB -1.445 36.454 38.000 -0.168 0.000 1.064 142 I HN 0.232 nan 8.210 nan 0.000 0.414 143 T N 0.787 115.107 114.554 -0.389 0.000 2.737 143 T HA -0.202 4.146 4.350 -0.002 0.000 0.265 143 T C 1.977 176.222 174.700 -0.758 0.000 1.038 143 T CA 1.438 63.117 62.100 -0.700 0.000 1.144 143 T CB -0.128 68.201 68.868 -0.899 0.000 0.866 143 T HN 0.274 nan 8.240 nan 0.000 0.434 144 K N 0.073 120.152 120.400 -0.535 0.000 2.044 144 K HA -0.259 4.060 4.320 -0.002 0.000 0.210 144 K C 2.292 178.820 176.600 -0.120 0.000 1.049 144 K CA 1.831 57.911 56.287 -0.346 0.000 0.927 144 K CB -0.218 32.193 32.500 -0.148 0.000 0.713 144 K HN 0.396 nan 8.250 nan 0.000 0.443 145 H N 0.682 119.655 119.070 -0.162 0.000 2.321 145 H HA -0.043 4.511 4.556 -0.002 0.000 0.300 145 H C 1.690 176.989 175.328 -0.048 0.000 1.087 145 H CA 2.158 58.162 56.048 -0.074 0.000 1.319 145 H CB 0.172 29.886 29.762 -0.081 0.000 1.379 145 H HN 0.148 nan 8.280 nan 0.000 0.501 146 K N -0.710 119.624 120.400 -0.110 0.000 2.032 146 K HA -0.182 4.136 4.320 -0.002 0.000 0.209 146 K C 2.102 178.733 176.600 0.050 0.000 1.048 146 K CA 1.405 57.634 56.287 -0.096 0.000 0.927 146 K CB -0.243 32.204 32.500 -0.089 0.000 0.712 146 K HN 0.363 nan 8.250 nan 0.000 0.441 147 W N 1.872 123.024 121.300 -0.246 0.000 2.402 147 W HA -0.082 4.576 4.660 -0.002 0.000 0.286 147 W C 1.800 178.284 176.519 -0.059 0.000 1.221 147 W CA 0.663 57.864 57.345 -0.239 0.000 1.257 147 W CB -0.647 28.457 29.460 -0.593 0.000 1.120 147 W HN 0.227 nan 8.180 nan 0.000 0.551 148 E N -0.204 120.099 120.200 0.172 0.000 2.047 148 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 148 E C 2.017 178.652 176.600 0.058 0.000 0.987 148 E CA 1.378 57.883 56.400 0.174 0.000 0.799 148 E CB -0.428 29.355 29.700 0.138 0.000 0.752 148 E HN 0.384 nan 8.360 nan 0.000 0.449 149 Q N 0.124 119.886 119.800 -0.063 0.000 2.124 149 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 149 Q C 2.053 178.042 176.000 -0.018 0.000 0.977 149 Q CA 1.302 57.053 55.803 -0.087 0.000 0.850 149 Q CB -0.076 28.544 28.738 -0.195 0.000 0.901 149 Q HN 0.212 nan 8.270 nan 0.000 0.429 150 A N 0.027 122.855 122.820 0.013 0.000 2.169 150 A HA 0.247 4.566 4.320 -0.002 0.000 0.212 150 A C 1.457 179.055 177.584 0.024 0.000 1.153 150 A CA 0.765 52.812 52.037 0.017 0.000 0.756 150 A CB -0.285 18.729 19.000 0.024 0.000 0.813 150 A HN 0.453 nan 8.150 nan 0.000 0.471 151 G N -0.080 108.757 108.800 0.062 0.000 2.198 151 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.257 151 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.257 151 G C 0.537 175.482 174.900 0.076 0.000 1.042 151 G CA 0.966 46.111 45.100 0.075 0.000 0.791 151 G HN 0.590 nan 8.290 nan 0.000 0.502 152 E N 0.298 120.549 120.200 0.085 0.000 2.110 152 E HA 0.101 4.450 4.350 -0.002 0.000 0.193 152 E C 2.685 179.408 176.600 0.205 0.000 0.988 152 E CA 2.319 58.720 56.400 0.001 0.000 0.804 152 E CB -0.519 28.959 29.700 -0.368 0.000 0.745 152 E HN 1.041 nan 8.360 nan 0.000 0.458 153 A N 0.561 123.609 122.820 0.379 0.000 1.933 153 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 153 A C 2.014 179.613 177.584 0.026 0.000 1.175 153 A CA 1.765 53.878 52.037 0.127 0.000 0.628 153 A CB -0.528 18.445 19.000 -0.045 0.000 0.814 153 A HN 0.389 nan 8.150 nan 0.000 0.444 154 E N -0.934 119.297 120.200 0.052 0.000 2.107 154 E HA -0.138 4.210 4.350 -0.002 0.000 0.191 154 E C 2.284 178.906 176.600 0.037 0.000 0.982 154 E CA 0.833 57.250 56.400 0.029 0.000 0.809 154 E CB -0.158 29.560 29.700 0.029 0.000 0.756 154 E HN 0.594 nan 8.360 nan 0.000 0.459 155 R N 0.980 121.502 120.500 0.038 0.000 2.091 155 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 155 R C 2.269 178.615 176.300 0.076 0.000 1.136 155 R CA 1.076 57.199 56.100 0.038 0.000 0.959 155 R CB -0.134 30.163 30.300 -0.005 0.000 0.856 155 R HN 0.164 nan 8.270 nan 0.000 0.437 156 L N -0.077 121.189 121.223 0.072 0.000 2.056 156 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 156 L C 2.864 179.816 176.870 0.136 0.000 1.078 156 L CA 1.329 56.240 54.840 0.119 0.000 0.749 156 L CB -0.554 41.566 42.059 0.102 0.000 0.901 156 L HN 0.271 nan 8.230 nan 0.000 0.433 157 R N 0.590 121.123 120.500 0.056 0.000 2.091 157 R HA -0.208 4.130 4.340 -0.002 0.000 0.238 157 R C 2.314 178.648 176.300 0.057 0.000 1.136 157 R CA 1.634 57.752 56.100 0.031 0.000 0.959 157 R CB -0.237 30.058 30.300 -0.009 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.437 158 A N -0.006 122.857 122.820 0.071 0.000 1.902 158 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 158 A C 2.020 179.667 177.584 0.104 0.000 1.181 158 A CA 1.408 53.487 52.037 0.070 0.000 0.623 158 A CB -0.841 18.200 19.000 0.068 0.000 0.818 158 A HN 0.665 nan 8.150 nan 0.000 0.443 159 Y N 0.383 120.710 120.300 0.047 0.000 2.163 159 Y HA -0.088 4.461 4.550 -0.002 0.000 0.288 159 Y C 1.901 177.858 175.900 0.096 0.000 1.136 159 Y CA 1.749 59.895 58.100 0.077 0.000 1.147 159 Y CB -0.296 38.211 38.460 0.078 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.220 121.528 121.223 0.142 0.000 2.046 160 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 160 L C 2.200 179.043 176.870 -0.045 0.000 1.077 160 L CA 1.891 56.760 54.840 0.048 0.000 0.747 160 L CB -0.472 41.673 42.059 0.142 0.000 0.896 160 L HN 0.301 nan 8.230 nan 0.000 0.432 161 E N -0.743 119.441 120.200 -0.027 0.000 2.299 161 E HA -0.018 4.330 4.350 -0.002 0.000 0.193 161 E C 1.746 178.315 176.600 -0.052 0.000 0.998 161 E CA 0.593 56.973 56.400 -0.033 0.000 0.851 161 E CB 0.169 29.858 29.700 -0.019 0.000 0.795 161 E HN 0.545 nan 8.360 nan 0.000 0.492 162 G N 0.413 109.170 108.800 -0.072 0.000 2.495 162 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.219 162 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.219 162 G C 1.385 176.220 174.900 -0.108 0.000 1.875 162 G CA 0.392 45.449 45.100 -0.072 0.000 0.757 162 G HN 0.023 nan 8.290 nan 0.000 0.682 163 T N 0.685 115.177 114.554 -0.103 0.000 2.620 163 T HA -0.305 4.044 4.350 -0.002 0.000 0.267 163 T C 2.296 176.963 174.700 -0.054 0.000 1.044 163 T CA 1.818 63.896 62.100 -0.037 0.000 1.161 163 T CB -0.790 68.120 68.868 0.070 0.000 0.862 163 T HN 0.375 nan 8.240 nan 0.000 0.438 164 c N 1.102 119.436 118.600 -0.443 0.000 2.413 164 c HA -0.077 4.492 4.570 -0.002 0.000 0.276 164 c C 2.809 176.909 174.090 0.017 0.000 1.236 164 c CA 0.889 57.072 56.329 -0.243 0.000 1.735 164 c CB -1.283 40.994 42.510 -0.389 0.000 2.031 164 c HN 0.439 nan 8.230 nan 0.000 0.474 165 V N 0.829 120.716 119.914 -0.045 0.000 2.343 165 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 165 V C 2.387 178.445 176.094 -0.060 0.000 1.051 165 V CA 2.438 64.726 62.300 -0.019 0.000 1.036 165 V CB -0.867 30.935 31.823 -0.036 0.000 0.654 165 V HN 0.614 nan 8.190 nan 0.000 0.451 166 E N -1.139 118.988 120.200 -0.122 0.000 2.110 166 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 166 E C 2.044 178.424 176.600 -0.367 0.000 0.988 166 E CA 1.618 57.868 56.400 -0.250 0.000 0.804 166 E CB -0.218 29.293 29.700 -0.316 0.000 0.745 166 E HN 0.720 nan 8.360 nan 0.000 0.458 167 W N 0.719 121.899 121.300 -0.200 0.000 2.409 167 W HA -0.094 4.564 4.660 -0.002 0.000 0.299 167 W C 2.190 178.381 176.519 -0.546 0.000 1.203 167 W CA 0.143 57.240 57.345 -0.413 0.000 1.298 167 W CB -0.318 29.018 29.460 -0.206 0.000 1.127 167 W HN 0.115 nan 8.180 nan 0.000 0.528 168 L N 1.145 122.393 121.223 0.043 0.000 2.079 168 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 168 L C 2.440 179.286 176.870 -0.040 0.000 1.081 168 L CA 1.939 56.839 54.840 0.100 0.000 0.752 168 L CB -0.877 41.260 42.059 0.131 0.000 0.896 168 L HN -0.023 nan 8.230 nan 0.000 0.433 169 R N -0.631 119.803 120.500 -0.109 0.000 2.075 169 R HA -0.193 4.145 4.340 -0.002 0.000 0.232 169 R C 2.586 178.784 176.300 -0.170 0.000 1.126 169 R CA 1.604 57.622 56.100 -0.137 0.000 0.963 169 R CB -0.254 29.962 30.300 -0.140 0.000 0.858 169 R HN 0.413 nan 8.270 nan 0.000 0.435 170 R N -0.653 119.697 120.500 -0.250 0.000 2.081 170 R HA -0.177 4.161 4.340 -0.002 0.000 0.235 170 R C 1.819 178.077 176.300 -0.070 0.000 1.131 170 R CA 1.739 57.698 56.100 -0.235 0.000 0.960 170 R CB -0.314 29.741 30.300 -0.409 0.000 0.856 170 R HN 0.248 nan 8.270 nan 0.000 0.436 171 Y N 0.697 121.021 120.300 0.041 0.000 2.242 171 Y HA -0.113 4.436 4.550 -0.002 0.000 0.291 171 Y C 2.108 177.844 175.900 -0.274 0.000 1.137 171 Y CA 0.729 58.853 58.100 0.039 0.000 1.181 171 Y CB -0.537 37.939 38.460 0.028 0.000 0.989 171 Y HN 0.049 nan 8.280 nan 0.000 0.527 172 L N 0.085 121.228 121.223 -0.135 0.000 2.056 172 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 172 L C 2.588 179.275 176.870 -0.305 0.000 1.078 172 L CA 1.610 56.258 54.840 -0.319 0.000 0.749 172 L CB -0.492 41.374 42.059 -0.323 0.000 0.901 172 L HN 0.169 nan 8.230 nan 0.000 0.433 173 K N 0.889 121.174 120.400 -0.192 0.000 1.991 173 K HA -0.235 4.083 4.320 -0.002 0.000 0.212 173 K C 1.681 178.193 176.600 -0.147 0.000 1.049 173 K CA 2.307 58.505 56.287 -0.148 0.000 0.932 173 K CB -0.259 32.179 32.500 -0.103 0.000 0.717 173 K HN 0.395 nan 8.250 nan 0.000 0.441 174 N N -0.806 117.840 118.700 -0.090 0.000 2.223 174 N HA -0.109 4.630 4.740 -0.002 0.000 0.185 174 N C 1.351 176.748 175.510 -0.189 0.000 1.016 174 N CA 0.890 53.939 53.050 -0.002 0.000 0.863 174 N CB -0.039 38.598 38.487 0.250 0.000 0.983 174 N HN 0.380 nan 8.380 nan 0.000 0.429 175 G N 0.427 108.782 108.800 -0.741 0.000 3.453 175 G HA2 -0.053 3.905 3.960 -0.002 0.000 0.263 175 G HA3 -0.053 3.905 3.960 -0.002 0.000 0.263 175 G C 1.020 175.459 174.900 -0.767 0.000 1.060 175 G CA -0.374 43.915 45.100 -1.352 0.000 0.793 175 G HN 0.268 nan 8.290 nan 0.000 0.532 176 N N 2.132 120.566 118.700 -0.443 0.000 2.036 176 N HA -0.212 4.527 4.740 -0.002 0.000 0.195 176 N C 2.281 177.682 175.510 -0.180 0.000 1.037 176 N CA 1.777 54.661 53.050 -0.276 0.000 0.855 176 N CB -0.733 37.642 38.487 -0.187 0.000 1.033 176 N HN 0.144 nan 8.380 nan 0.000 0.423 177 A N 0.186 122.924 122.820 -0.137 0.000 1.997 177 A HA -0.172 4.146 4.320 -0.002 0.000 0.221 177 A C 2.321 179.874 177.584 -0.051 0.000 1.172 177 A CA 2.530 54.527 52.037 -0.067 0.000 0.645 177 A CB -1.068 17.911 19.000 -0.034 0.000 0.813 177 A HN 0.615 nan 8.150 nan 0.000 0.454 178 T N -0.401 114.096 114.554 -0.095 0.000 2.925 178 T HA 0.134 4.483 4.350 -0.002 0.000 0.245 178 T C 1.667 176.357 174.700 -0.017 0.000 1.025 178 T CA 0.857 62.940 62.100 -0.027 0.000 1.149 178 T CB -0.329 68.576 68.868 0.061 0.000 0.866 178 T HN 0.314 nan 8.240 nan 0.000 0.437 179 L N 1.107 122.262 121.223 -0.113 0.000 2.551 179 L HA 0.048 4.387 4.340 -0.002 0.000 0.230 179 L C 1.761 178.665 176.870 0.056 0.000 1.163 179 L CA 0.837 55.660 54.840 -0.029 0.000 0.826 179 L CB -0.512 41.433 42.059 -0.190 0.000 0.943 179 L HN 0.269 nan 8.230 nan 0.000 0.452 180 L N -1.689 119.558 121.223 0.040 0.000 2.609 180 L HA 0.131 4.469 4.340 -0.002 0.000 0.230 180 L C 1.238 178.178 176.870 0.117 0.000 1.087 180 L CA -0.451 54.437 54.840 0.080 0.000 0.874 180 L CB -0.025 42.058 42.059 0.040 0.000 1.114 180 L HN 0.084 nan 8.230 nan 0.000 0.488 181 R N 2.352 122.920 120.500 0.114 0.000 2.758 181 R HA 0.103 4.442 4.340 -0.002 0.000 0.263 181 R C -0.252 176.197 176.300 0.249 0.000 1.010 181 R CA 0.746 56.925 56.100 0.132 0.000 1.114 181 R CB 0.251 30.596 30.300 0.075 0.000 0.985 181 R HN 0.217 nan 8.270 nan 0.000 0.439 182 T N -0.072 114.624 114.554 0.237 0.000 2.916 182 T HA 0.455 4.803 4.350 -0.002 0.000 0.305 182 T C -1.270 173.613 174.700 0.306 0.000 1.119 182 T CA -1.083 61.219 62.100 0.336 0.000 1.008 182 T CB 1.741 70.740 68.868 0.220 0.000 1.129 182 T HN 0.449 nan 8.240 nan 0.000 0.480 183 D N 2.477 123.121 120.400 0.407 0.000 2.481 183 D HA 0.367 5.006 4.640 -0.002 0.000 0.246 183 D C 0.107 176.615 176.300 0.347 0.000 1.109 183 D CA -0.321 53.867 54.000 0.314 0.000 0.845 183 D CB 2.004 42.976 40.800 0.287 0.000 1.160 183 D HN 0.779 nan 8.370 nan 0.000 0.534 184 S N 2.553 118.410 115.700 0.262 0.000 2.562 184 S HA 0.275 4.744 4.470 -0.002 0.000 0.281 184 S C -2.219 172.475 174.600 0.157 0.000 1.333 184 S CA -1.038 57.302 58.200 0.234 0.000 1.052 184 S CB 0.796 64.095 63.200 0.166 0.000 0.884 184 S HN 0.249 nan 8.310 nan 0.000 0.506 185 P HA 0.236 nan 4.420 nan 0.000 0.276 185 P C -0.987 176.374 177.300 0.101 0.000 1.230 185 P CA -0.418 62.727 63.100 0.076 0.000 0.776 185 P CB 0.487 32.051 31.700 -0.227 0.000 0.888 186 K N 1.947 122.445 120.400 0.164 0.000 2.234 186 K HA 0.606 4.925 4.320 -0.002 0.000 0.277 186 K C -0.055 176.664 176.600 0.197 0.000 1.038 186 K CA -0.482 55.890 56.287 0.142 0.000 0.888 186 K CB 1.312 33.888 32.500 0.127 0.000 1.091 186 K HN 0.504 nan 8.250 nan 0.000 0.467 187 A N 3.104 126.025 122.820 0.169 0.000 2.350 187 A HA 0.711 5.030 4.320 -0.002 0.000 0.318 187 A C -1.039 176.729 177.584 0.306 0.000 1.132 187 A CA -0.553 51.617 52.037 0.222 0.000 0.811 187 A CB 0.938 19.988 19.000 0.085 0.000 1.313 187 A HN 0.941 nan 8.150 nan 0.000 0.454 188 H N -1.851 117.331 119.070 0.187 0.000 3.005 188 H HA 0.539 5.093 4.556 -0.002 0.000 0.311 188 H C -2.360 173.172 175.328 0.341 0.000 1.366 188 H CA -0.683 55.482 56.048 0.195 0.000 1.210 188 H CB 0.287 30.134 29.762 0.142 0.000 1.894 188 H HN 0.550 nan 8.280 nan 0.000 0.520 189 V N 1.991 122.093 119.914 0.313 0.000 2.581 189 V HA 0.503 4.622 4.120 -0.002 0.000 0.303 189 V C 0.505 176.943 176.094 0.574 0.000 1.041 189 V CA -0.107 62.444 62.300 0.418 0.000 0.907 189 V CB 1.584 33.740 31.823 0.555 0.000 0.994 189 V HN 1.021 nan 8.190 nan 0.000 0.442 190 T N 0.118 114.963 114.554 0.485 0.000 2.940 190 T HA 0.531 4.879 4.350 -0.002 0.000 0.288 190 T C -0.744 173.893 174.700 -0.104 0.000 1.033 190 T CA -0.636 61.680 62.100 0.360 0.000 1.033 190 T CB 1.809 70.954 68.868 0.461 0.000 1.079 190 T HN 0.712 nan 8.240 nan 0.000 0.496 191 H N 1.317 119.921 119.070 -0.777 0.000 2.505 191 H HA 0.375 4.930 4.556 -0.002 0.000 0.338 191 H C -1.039 173.664 175.328 -1.042 0.000 1.057 191 H CA -0.477 54.922 56.048 -1.083 0.000 1.202 191 H CB 0.965 29.605 29.762 -1.869 0.000 1.466 191 H HN 0.753 nan 8.280 nan 0.000 0.499 192 H N 2.709 121.527 119.070 -0.421 0.000 2.759 192 H HA 0.195 4.750 4.556 -0.002 0.000 0.354 192 H C -0.256 174.905 175.328 -0.278 0.000 1.074 192 H CA -0.738 55.174 56.048 -0.226 0.000 1.226 192 H CB 1.907 31.546 29.762 -0.206 0.000 1.648 192 H HN 0.488 nan 8.280 nan 0.000 0.529 193 S N 1.855 117.530 115.700 -0.043 0.000 2.592 193 S HA 0.350 4.818 4.470 -0.002 0.000 0.271 193 S C 0.612 175.169 174.600 -0.072 0.000 1.326 193 S CA -0.378 57.784 58.200 -0.064 0.000 1.024 193 S CB 1.146 64.342 63.200 -0.006 0.000 0.921 193 S HN 0.448 nan 8.310 nan 0.000 0.527 194 R N 1.147 121.592 120.500 -0.092 0.000 2.854 194 R HA 0.561 4.900 4.340 -0.002 0.000 0.271 194 R C -2.940 173.323 176.300 -0.061 0.000 0.996 194 R CA -2.070 53.979 56.100 -0.086 0.000 0.961 194 R CB 0.511 30.738 30.300 -0.122 0.000 1.182 194 R HN 0.302 nan 8.270 nan 0.000 0.479 195 P HA 0.010 nan 4.420 nan 0.000 0.266 195 P C -0.593 176.683 177.300 -0.039 0.000 1.193 195 P CA 0.415 63.492 63.100 -0.037 0.000 0.770 195 P CB 0.393 32.073 31.700 -0.033 0.000 0.836 196 E N 0.509 120.691 120.200 -0.029 0.000 3.365 196 E HA -0.282 4.066 4.350 -0.002 0.000 0.286 196 E C 0.836 177.417 176.600 -0.032 0.000 1.466 196 E CA 1.633 58.017 56.400 -0.027 0.000 1.995 196 E CB -1.388 28.295 29.700 -0.028 0.000 1.981 196 E HN 0.684 nan 8.360 nan 0.000 0.495 197 D N 1.429 121.809 120.400 -0.034 0.000 2.219 197 D HA -0.061 4.577 4.640 -0.002 0.000 0.205 197 D C 0.336 176.602 176.300 -0.056 0.000 0.970 197 D CA 1.251 55.230 54.000 -0.036 0.000 0.851 197 D CB -0.108 40.673 40.800 -0.032 0.000 0.943 197 D HN 0.056 nan 8.370 nan 0.000 0.488 198 K N 0.811 121.166 120.400 -0.075 0.000 2.380 198 K HA 0.333 4.652 4.320 -0.002 0.000 0.267 198 K C 0.531 177.038 176.600 -0.155 0.000 0.990 198 K CA -0.341 55.876 56.287 -0.117 0.000 0.946 198 K CB 1.556 33.986 32.500 -0.117 0.000 0.937 198 K HN 0.195 nan 8.250 nan 0.000 0.491 199 V N -2.139 117.632 119.914 -0.239 0.000 3.114 199 V HA 0.548 4.667 4.120 -0.002 0.000 0.308 199 V C -0.568 175.269 176.094 -0.428 0.000 1.168 199 V CA -0.824 61.261 62.300 -0.358 0.000 1.015 199 V CB 2.244 33.749 31.823 -0.530 0.000 1.050 199 V HN 0.667 nan 8.190 nan 0.000 0.433 200 T N 4.700 118.990 114.554 -0.439 0.000 2.794 200 T HA 0.682 5.031 4.350 -0.002 0.000 0.280 200 T C -0.426 174.009 174.700 -0.442 0.000 0.987 200 T CA -0.266 61.602 62.100 -0.388 0.000 0.993 200 T CB 0.965 69.682 68.868 -0.251 0.000 0.939 200 T HN 0.663 nan 8.240 nan 0.000 0.449 201 L N 3.580 124.506 121.223 -0.496 0.000 2.305 201 L HA 0.588 4.927 4.340 -0.002 0.000 0.284 201 L C 0.266 177.036 176.870 -0.167 0.000 1.013 201 L CA -0.791 53.808 54.840 -0.401 0.000 0.819 201 L CB 1.532 43.178 42.059 -0.688 0.000 1.227 201 L HN 0.405 nan 8.230 nan 0.000 0.417 202 R N 2.698 123.250 120.500 0.088 0.000 2.393 202 R HA 0.401 4.740 4.340 -0.002 0.000 0.315 202 R C -1.156 175.268 176.300 0.206 0.000 0.952 202 R CA -0.404 55.720 56.100 0.041 0.000 0.842 202 R CB 1.552 31.666 30.300 -0.311 0.000 1.163 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.810 125.578 118.600 0.280 0.000 2.265 203 c HA 0.490 5.059 4.570 -0.002 0.000 0.332 203 c C -0.875 173.189 174.090 -0.044 0.000 1.248 203 c CA -0.647 55.743 56.329 0.103 0.000 1.727 203 c CB -0.751 41.656 42.510 -0.171 0.000 2.348 203 c HN 0.862 nan 8.230 nan 0.000 0.519 204 W N 4.375 125.647 121.300 -0.045 0.000 2.469 204 W HA 0.595 5.254 4.660 -0.002 0.000 0.320 204 W C 0.038 176.609 176.519 0.087 0.000 1.086 204 W CA -0.428 56.932 57.345 0.024 0.000 1.211 204 W CB 1.235 30.595 29.460 -0.167 0.000 1.298 204 W HN 0.869 nan 8.180 nan 0.000 0.525 205 A N 4.743 127.811 122.820 0.412 0.000 2.332 205 A HA 0.849 5.167 4.320 -0.002 0.000 0.300 205 A C -1.330 176.605 177.584 0.585 0.000 1.153 205 A CA -0.574 51.650 52.037 0.311 0.000 0.764 205 A CB 0.456 19.454 19.000 -0.004 0.000 1.174 205 A HN 0.689 nan 8.150 nan 0.000 0.467 206 L N 1.260 122.788 121.223 0.508 0.000 2.354 206 L HA 0.731 5.070 4.340 -0.002 0.000 0.264 206 L C 1.207 178.287 176.870 0.350 0.000 1.008 206 L CA -0.391 54.713 54.840 0.439 0.000 0.819 206 L CB 2.036 44.286 42.059 0.318 0.000 1.339 206 L HN 1.179 nan 8.230 nan 0.000 0.420 207 G N 1.475 110.384 108.800 0.182 0.000 2.283 207 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.280 207 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.280 207 G C -0.220 174.795 174.900 0.193 0.000 1.029 207 G CA 0.706 45.876 45.100 0.115 0.000 0.840 207 G HN 0.521 nan 8.290 nan 0.000 0.505 208 F N -1.769 118.265 119.950 0.140 0.000 2.380 208 F HA 0.870 5.395 4.527 -0.002 0.000 0.321 208 F C -0.101 175.898 175.800 0.332 0.000 1.103 208 F CA -2.705 55.352 58.000 0.095 0.000 1.067 208 F CB 1.017 39.861 39.000 -0.260 0.000 1.265 208 F HN 0.215 nan 8.300 nan 0.000 0.517 209 Y N 1.836 122.402 120.300 0.443 0.000 2.409 209 Y HA 0.379 4.928 4.550 -0.002 0.000 0.321 209 Y C -2.923 173.250 175.900 0.454 0.000 1.209 209 Y CA -2.272 56.077 58.100 0.415 0.000 1.086 209 Y CB 1.837 40.478 38.460 0.302 0.000 1.320 209 Y HN 0.527 nan 8.280 nan 0.000 0.440 210 P HA 0.162 nan 4.420 nan 0.000 0.288 210 P C -0.019 177.161 177.300 -0.199 0.000 1.291 210 P CA 0.746 63.381 63.100 -0.775 0.000 0.766 210 P CB 0.739 32.087 31.700 -0.585 0.000 1.242 211 A N -1.258 121.198 122.820 -0.606 0.000 2.014 211 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 211 A C 0.873 178.451 177.584 -0.009 0.000 1.163 211 A CA 0.871 52.539 52.037 -0.615 0.000 0.652 211 A CB -1.048 17.111 19.000 -1.401 0.000 0.808 211 A HN 0.447 nan 8.150 nan 0.000 0.449 212 D N -0.113 120.264 120.400 -0.039 0.000 2.493 212 D HA 0.351 4.990 4.640 -0.002 0.000 0.240 212 D C -0.433 175.948 176.300 0.135 0.000 1.142 212 D CA 1.070 55.078 54.000 0.014 0.000 0.872 212 D CB 0.910 41.680 40.800 -0.051 0.000 1.173 212 D HN 0.396 nan 8.370 nan 0.000 0.467 213 I N 0.418 121.023 120.570 0.058 0.000 2.836 213 I HA 0.122 4.291 4.170 -0.002 0.000 0.298 213 I C -1.457 174.653 176.117 -0.011 0.000 1.600 213 I CA -0.296 61.009 61.300 0.008 0.000 0.972 213 I CB 2.324 40.124 38.000 -0.333 0.000 1.385 213 I HN 0.165 nan 8.210 nan 0.000 0.520 214 T N 5.830 120.399 114.554 0.025 0.000 2.916 214 T HA 0.634 4.982 4.350 -0.002 0.000 0.298 214 T C -1.175 173.600 174.700 0.125 0.000 1.031 214 T CA -0.455 61.680 62.100 0.060 0.000 0.993 214 T CB 1.637 70.523 68.868 0.032 0.000 1.045 214 T HN 0.311 nan 8.240 nan 0.000 0.454 215 L N 3.339 124.607 121.223 0.076 0.000 2.381 215 L HA 0.755 5.093 4.340 -0.002 0.000 0.274 215 L C 0.189 177.113 176.870 0.089 0.000 0.988 215 L CA -0.876 53.992 54.840 0.047 0.000 0.824 215 L CB 2.145 44.190 42.059 -0.024 0.000 1.263 215 L HN 0.782 nan 8.230 nan 0.000 0.410 216 T N -2.378 112.239 114.554 0.106 0.000 2.906 216 T HA 0.611 4.960 4.350 -0.002 0.000 0.295 216 T C -1.346 173.391 174.700 0.060 0.000 1.061 216 T CA -0.712 61.490 62.100 0.169 0.000 1.000 216 T CB 1.661 70.707 68.868 0.297 0.000 1.103 216 T HN 0.409 nan 8.240 nan 0.000 0.486 217 W N 0.804 122.231 121.300 0.212 0.000 2.632 217 W HA 0.601 5.260 4.660 -0.002 0.000 0.328 217 W C 0.003 176.680 176.519 0.263 0.000 1.044 217 W CA -0.565 56.913 57.345 0.223 0.000 1.225 217 W CB 2.121 31.690 29.460 0.182 0.000 1.396 217 W HN 0.663 nan 8.180 nan 0.000 0.499 218 Q N 2.517 122.668 119.800 0.584 0.000 2.377 218 Q HA 0.614 4.953 4.340 -0.002 0.000 0.271 218 Q C -1.593 174.589 176.000 0.305 0.000 1.077 218 Q CA -1.387 54.658 55.803 0.404 0.000 0.820 218 Q CB 2.867 31.840 28.738 0.390 0.000 1.347 218 Q HN 0.361 nan 8.270 nan 0.000 0.444 219 L N 2.862 124.163 121.223 0.131 0.000 2.372 219 L HA 0.354 4.692 4.340 -0.002 0.000 0.273 219 L C -0.499 176.362 176.870 -0.015 0.000 0.989 219 L CA 0.261 55.041 54.840 -0.098 0.000 0.841 219 L CB 1.049 42.992 42.059 -0.193 0.000 1.225 219 L HN 0.877 nan 8.230 nan 0.000 0.414 220 N N 4.327 123.025 118.700 -0.003 0.000 2.708 220 N HA -0.207 4.531 4.740 -0.002 0.000 0.255 220 N C 1.027 176.560 175.510 0.039 0.000 1.046 220 N CA 0.669 53.733 53.050 0.022 0.000 0.715 220 N CB -0.520 37.978 38.487 0.018 0.000 0.895 220 N HN 1.378 nan 8.380 nan 0.000 0.545 221 G N 0.180 109.017 108.800 0.062 0.000 2.238 221 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.270 221 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.270 221 G C -0.143 174.782 174.900 0.042 0.000 0.977 221 G CA 1.062 46.192 45.100 0.050 0.000 0.639 221 G HN 0.746 nan 8.290 nan 0.000 0.544 222 E N 1.087 121.320 120.200 0.056 0.000 2.146 222 E HA 0.422 4.770 4.350 -0.002 0.000 0.282 222 E C 0.175 176.831 176.600 0.094 0.000 0.989 222 E CA -0.595 55.839 56.400 0.056 0.000 0.799 222 E CB 0.425 30.152 29.700 0.045 0.000 1.088 222 E HN 0.501 nan 8.360 nan 0.000 0.397 223 E N 4.096 124.348 120.200 0.087 0.000 2.384 223 E HA -0.001 4.348 4.350 -0.002 0.000 0.266 223 E C 0.577 177.259 176.600 0.137 0.000 1.012 223 E CA 0.064 56.542 56.400 0.130 0.000 0.901 223 E CB 0.942 30.698 29.700 0.093 0.000 0.967 223 E HN 0.622 nan 8.360 nan 0.000 0.435 224 L N 3.672 125.013 121.223 0.197 0.000 2.567 224 L HA 0.013 4.351 4.340 -0.002 0.000 0.225 224 L C 1.810 178.765 176.870 0.141 0.000 1.119 224 L CA -0.038 54.909 54.840 0.178 0.000 0.871 224 L CB -0.274 41.930 42.059 0.241 0.000 1.036 224 L HN 0.688 nan 8.230 nan 0.000 0.459 225 I N -0.092 120.561 120.570 0.138 0.000 2.500 225 I HA -0.528 3.641 4.170 -0.002 0.000 0.236 225 I C 2.739 178.899 176.117 0.072 0.000 0.933 225 I CA 1.846 63.206 61.300 0.101 0.000 1.250 225 I CB -0.677 37.362 38.000 0.066 0.000 0.957 225 I HN 0.497 nan 8.210 nan 0.000 0.405 226 Q N 0.744 120.579 119.800 0.059 0.000 2.047 226 Q HA -0.235 4.104 4.340 -0.002 0.000 0.211 226 Q C 0.354 176.377 176.000 0.039 0.000 1.005 226 Q CA 1.902 57.729 55.803 0.041 0.000 0.866 226 Q CB -0.106 28.654 28.738 0.037 0.000 0.938 226 Q HN 0.518 nan 8.270 nan 0.000 0.414 227 D N 0.645 121.074 120.400 0.048 0.000 2.473 227 D HA 0.319 4.958 4.640 -0.002 0.000 0.226 227 D C -0.016 176.305 176.300 0.034 0.000 1.089 227 D CA 0.087 54.106 54.000 0.033 0.000 0.883 227 D CB 0.350 41.164 40.800 0.025 0.000 1.029 227 D HN 0.343 nan 8.370 nan 0.000 0.517 228 M N -0.393 119.227 119.600 0.033 0.000 0.000 228 M HA 0.408 4.887 4.480 -0.002 0.000 0.000 228 M C -2.040 174.288 176.300 0.047 0.000 0.000 228 M CA -0.928 54.395 55.300 0.038 0.000 0.000 228 M CB 2.667 35.330 32.600 0.105 0.000 0.000 228 M HN -0.085 nan 8.290 nan 0.000 0.000 229 E N 1.029 121.278 120.200 0.082 0.000 2.343 229 E HA 0.802 5.150 4.350 -0.002 0.000 0.270 229 E C -2.090 174.557 176.600 0.078 0.000 0.895 229 E CA -0.879 55.570 56.400 0.081 0.000 0.767 229 E CB 2.668 32.441 29.700 0.122 0.000 1.248 229 E HN 0.757 nan 8.360 nan 0.000 0.440 230 L N 0.363 121.497 121.223 -0.148 0.000 2.775 230 L HA 0.664 5.002 4.340 -0.002 0.000 0.263 230 L C -1.231 175.235 176.870 -0.673 0.000 1.017 230 L CA -1.083 53.493 54.840 -0.439 0.000 0.891 230 L CB 0.501 42.445 42.059 -0.193 0.000 1.482 230 L HN 0.278 nan 8.230 nan 0.000 0.410 231 V N -2.371 116.978 119.914 -0.942 0.000 2.881 231 V HA 0.734 4.853 4.120 -0.002 0.000 0.316 231 V C -0.023 175.850 176.094 -0.368 0.000 1.070 231 V CA -0.646 61.235 62.300 -0.698 0.000 0.976 231 V CB 1.528 32.800 31.823 -0.918 0.000 1.038 231 V HN 0.820 nan 8.190 nan 0.000 0.446 232 E N 1.472 121.539 120.200 -0.221 0.000 2.384 232 E HA 0.193 4.541 4.350 -0.002 0.000 0.266 232 E C 0.293 176.859 176.600 -0.058 0.000 1.012 232 E CA 0.127 56.462 56.400 -0.109 0.000 0.901 232 E CB 0.814 30.474 29.700 -0.066 0.000 0.967 232 E HN 0.853 nan 8.360 nan 0.000 0.435 233 T N 4.119 118.679 114.554 0.010 0.000 2.933 233 T HA 0.075 4.424 4.350 -0.002 0.000 0.306 233 T C 0.672 175.459 174.700 0.145 0.000 1.045 233 T CA 0.389 62.559 62.100 0.117 0.000 1.143 233 T CB 0.168 69.124 68.868 0.146 0.000 1.003 233 T HN 0.384 nan 8.240 nan 0.000 0.540 234 R N 2.806 123.425 120.500 0.199 0.000 2.771 234 R HA 0.555 4.893 4.340 -0.002 0.000 0.274 234 R C -3.347 173.033 176.300 0.133 0.000 0.987 234 R CA -2.463 53.739 56.100 0.170 0.000 0.908 234 R CB 1.595 31.952 30.300 0.094 0.000 1.213 234 R HN 0.282 nan 8.270 nan 0.000 0.468 235 P HA 0.092 nan 4.420 nan 0.000 0.280 235 P C -0.030 177.124 177.300 -0.243 0.000 1.244 235 P CA -0.145 62.719 63.100 -0.393 0.000 0.784 235 P CB 1.716 33.221 31.700 -0.326 0.000 0.913 236 A N 3.159 125.797 122.820 -0.303 0.000 2.119 236 A HA 0.287 4.606 4.320 -0.002 0.000 0.216 236 A C 1.691 179.193 177.584 -0.136 0.000 1.152 236 A CA 1.264 53.209 52.037 -0.153 0.000 0.708 236 A CB -1.207 17.712 19.000 -0.135 0.000 0.805 236 A HN 0.698 nan 8.150 nan 0.000 0.460 237 G N 0.085 108.770 108.800 -0.192 0.000 2.213 237 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 237 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 237 G C 0.321 175.147 174.900 -0.123 0.000 0.991 237 G CA 0.796 45.815 45.100 -0.136 0.000 0.629 237 G HN 0.837 nan 8.290 nan 0.000 0.517 238 D N -0.449 119.869 120.400 -0.136 0.000 2.402 238 D HA 0.463 5.101 4.640 -0.002 0.000 0.216 238 D C 1.702 177.933 176.300 -0.116 0.000 1.128 238 D CA 0.692 54.630 54.000 -0.103 0.000 0.833 238 D CB -0.147 40.607 40.800 -0.077 0.000 0.971 238 D HN 1.545 nan 8.370 nan 0.000 0.503 239 G N 0.002 108.701 108.800 -0.169 0.000 2.254 239 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.225 239 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.225 239 G C 0.612 175.427 174.900 -0.142 0.000 1.003 239 G CA 0.268 45.288 45.100 -0.133 0.000 0.622 239 G HN 0.791 nan 8.290 nan 0.000 0.507 240 T N -1.018 113.417 114.554 -0.198 0.000 2.862 240 T HA 0.768 5.117 4.350 -0.002 0.000 0.276 240 T C -0.012 174.355 174.700 -0.556 0.000 0.974 240 T CA -0.453 61.569 62.100 -0.131 0.000 0.966 240 T CB 1.859 70.703 68.868 -0.040 0.000 1.072 240 T HN 0.412 nan 8.240 nan 0.000 0.538 241 F N -0.417 119.266 119.950 -0.445 0.000 2.631 241 F HA 0.623 5.149 4.527 -0.002 0.000 0.328 241 F C 0.391 175.691 175.800 -0.834 0.000 1.067 241 F CA -0.987 56.612 58.000 -0.669 0.000 0.969 241 F CB 2.275 40.778 39.000 -0.829 0.000 1.332 241 F HN 0.587 nan 8.300 nan 0.000 0.490 242 Q N 0.774 120.480 119.800 -0.158 0.000 2.456 242 Q HA 0.660 4.999 4.340 -0.002 0.000 0.283 242 Q C -1.481 174.776 176.000 0.429 0.000 1.084 242 Q CA -1.299 54.647 55.803 0.239 0.000 0.801 242 Q CB 3.845 32.752 28.738 0.282 0.000 1.434 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.204 121.918 120.400 0.523 0.000 2.610 243 K HA 0.479 4.797 4.320 -0.002 0.000 0.278 243 K C -2.086 174.646 176.600 0.220 0.000 0.964 243 K CA -0.615 55.837 56.287 0.275 0.000 0.859 243 K CB 1.905 34.566 32.500 0.268 0.000 1.434 243 K HN 0.769 nan 8.250 nan 0.000 0.410 244 W N 0.865 122.081 121.300 -0.141 0.000 3.167 244 W HA 0.801 5.460 4.660 -0.003 0.000 0.324 244 W C -2.037 174.355 176.519 -0.212 0.000 1.230 244 W CA -1.011 56.119 57.345 -0.359 0.000 1.184 244 W CB 1.320 30.186 29.460 -0.990 0.000 1.414 244 W HN 0.691 nan 8.180 nan 0.000 0.551 245 A N 2.340 125.385 122.820 0.374 0.000 2.374 245 A HA 0.746 5.064 4.320 -0.002 0.000 0.305 245 A C -0.716 177.243 177.584 0.625 0.000 1.053 245 A CA -0.467 51.824 52.037 0.423 0.000 0.726 245 A CB 1.654 20.811 19.000 0.260 0.000 1.229 245 A HN 0.910 nan 8.150 nan 0.000 0.431 246 S N 0.609 116.610 115.700 0.502 0.000 2.568 246 S HA 0.856 5.325 4.470 -0.002 0.000 0.293 246 S C -0.975 173.564 174.600 -0.102 0.000 1.089 246 S CA -0.716 57.585 58.200 0.168 0.000 0.945 246 S CB 1.666 64.874 63.200 0.015 0.000 1.077 246 S HN 1.847 nan 8.310 nan 0.000 0.485 247 V N 1.541 121.152 119.914 -0.506 0.000 2.971 247 V HA 0.655 4.773 4.120 -0.002 0.000 0.309 247 V C -1.302 174.468 176.094 -0.540 0.000 1.130 247 V CA -0.677 61.299 62.300 -0.539 0.000 0.964 247 V CB 2.257 33.593 31.823 -0.811 0.000 1.029 247 V HN 0.970 nan 8.190 nan 0.000 0.427 248 V N 6.340 126.023 119.914 -0.385 0.000 2.407 248 V HA 0.659 4.778 4.120 -0.002 0.000 0.278 248 V C 0.002 175.850 176.094 -0.410 0.000 1.037 248 V CA 0.019 62.106 62.300 -0.354 0.000 0.900 248 V CB 1.403 33.096 31.823 -0.217 0.000 0.983 248 V HN 0.913 nan 8.190 nan 0.000 0.459 249 V N 3.628 123.260 119.914 -0.470 0.000 3.102 249 V HA 0.787 4.905 4.120 -0.002 0.000 0.312 249 V C -2.963 172.977 176.094 -0.258 0.000 1.135 249 V CA -2.947 59.074 62.300 -0.465 0.000 1.022 249 V CB 2.319 33.605 31.823 -0.895 0.000 1.056 249 V HN 0.628 nan 8.190 nan 0.000 0.436 250 P HA 0.298 nan 4.420 nan 0.000 0.271 250 P C -0.542 176.711 177.300 -0.079 0.000 1.216 250 P CA -0.235 62.809 63.100 -0.092 0.000 0.776 250 P CB 0.490 32.153 31.700 -0.061 0.000 0.881 251 L N 2.936 124.123 121.223 -0.059 0.000 2.490 251 L HA 0.296 4.635 4.340 -0.002 0.000 0.274 251 L C 1.373 178.255 176.870 0.021 0.000 1.201 251 L CA 1.826 56.656 54.840 -0.017 0.000 0.869 251 L CB -1.017 41.038 42.059 -0.007 0.000 1.123 251 L HN 0.770 nan 8.230 nan 0.000 0.484 252 G N 3.084 111.927 108.800 0.072 0.000 2.199 252 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.254 252 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.254 252 G C 0.859 175.847 174.900 0.147 0.000 0.982 252 G CA 0.386 45.549 45.100 0.105 0.000 0.632 252 G HN 0.577 nan 8.290 nan 0.000 0.529 253 K N 0.368 120.836 120.400 0.114 0.000 2.399 253 K HA 0.310 4.628 4.320 -0.002 0.000 0.204 253 K C 1.633 178.483 176.600 0.417 0.000 1.023 253 K CA 0.440 56.819 56.287 0.153 0.000 1.127 253 K CB 0.488 32.939 32.500 -0.082 0.000 0.856 253 K HN 0.468 nan 8.250 nan 0.000 0.514 254 E N 1.003 121.396 120.200 0.321 0.000 2.130 254 E HA -0.183 4.165 4.350 -0.002 0.000 0.196 254 E C 1.384 178.291 176.600 0.512 0.000 0.998 254 E CA 1.201 57.809 56.400 0.348 0.000 0.806 254 E CB 0.062 29.964 29.700 0.336 0.000 0.738 254 E HN 0.133 nan 8.360 nan 0.000 0.459 255 Q N -0.639 119.446 119.800 0.476 0.000 2.515 255 Q HA -0.071 4.267 4.340 -0.002 0.000 0.212 255 Q C 0.728 176.879 176.000 0.251 0.000 0.970 255 Q CA 0.721 56.724 55.803 0.333 0.000 0.941 255 Q CB 0.044 28.893 28.738 0.186 0.000 0.998 255 Q HN 0.512 nan 8.270 nan 0.000 0.518 256 Y N -1.539 118.891 120.300 0.216 0.000 2.482 256 Y HA 0.068 4.617 4.550 -0.002 0.000 0.270 256 Y C 0.018 175.850 175.900 -0.113 0.000 1.152 256 Y CA -0.241 57.866 58.100 0.012 0.000 1.292 256 Y CB 0.391 38.783 38.460 -0.115 0.000 1.070 256 Y HN -0.019 nan 8.280 nan 0.000 0.528 257 Y N -0.284 120.210 120.300 0.324 0.000 2.446 257 Y HA 0.537 5.086 4.550 -0.002 0.000 0.338 257 Y C 0.422 176.589 175.900 0.445 0.000 1.055 257 Y CA -1.595 56.726 58.100 0.368 0.000 1.101 257 Y CB 1.608 40.236 38.460 0.280 0.000 1.221 257 Y HN -0.197 nan 8.280 nan 0.000 0.460 258 T N -1.417 113.465 114.554 0.547 0.000 2.909 258 T HA 0.496 4.844 4.350 -0.002 0.000 0.299 258 T C -1.112 173.462 174.700 -0.210 0.000 1.073 258 T CA -0.861 61.337 62.100 0.162 0.000 0.999 258 T CB 1.193 70.035 68.868 -0.045 0.000 1.098 258 T HN 0.831 nan 8.240 nan 0.000 0.477 259 c N 3.675 121.832 118.600 -0.738 0.000 2.341 259 c HA 0.657 5.226 4.570 -0.002 0.000 0.338 259 c C -0.505 173.051 174.090 -0.891 0.000 1.257 259 c CA -0.343 55.319 56.329 -1.112 0.000 1.883 259 c CB -0.581 41.137 42.510 -1.319 0.000 2.334 259 c HN 0.997 nan 8.230 nan 0.000 0.524 260 H N 4.115 122.951 119.070 -0.389 0.000 2.505 260 H HA 0.467 5.022 4.556 -0.002 0.000 0.338 260 H C -0.847 174.214 175.328 -0.445 0.000 1.057 260 H CA -0.273 55.529 56.048 -0.411 0.000 1.202 260 H CB 1.843 31.390 29.762 -0.359 0.000 1.466 260 H HN 0.517 nan 8.280 nan 0.000 0.499 261 V N 5.502 125.174 119.914 -0.405 0.000 2.304 261 V HA 0.137 4.256 4.120 -0.002 0.000 0.278 261 V C -0.878 175.045 176.094 -0.285 0.000 1.018 261 V CA -0.756 61.381 62.300 -0.271 0.000 0.814 261 V CB 0.035 31.739 31.823 -0.197 0.000 1.021 261 V HN 0.561 nan 8.190 nan 0.000 0.440 262 Y N 3.833 124.118 120.300 -0.026 0.000 2.404 262 Y HA 0.642 5.191 4.550 -0.002 0.000 0.344 262 Y C 0.175 176.089 175.900 0.022 0.000 0.970 262 Y CA -0.485 57.614 58.100 -0.003 0.000 1.180 262 Y CB 0.693 39.145 38.460 -0.014 0.000 1.138 262 Y HN 0.706 nan 8.280 nan 0.000 0.510 263 H N 2.088 121.175 119.070 0.028 0.000 2.679 263 H HA 0.208 4.762 4.556 -0.002 0.000 0.360 263 H C 0.567 175.904 175.328 0.015 0.000 1.105 263 H CA -1.225 54.810 56.048 -0.022 0.000 1.196 263 H CB 1.696 31.413 29.762 -0.075 0.000 1.636 263 H HN 0.714 nan 8.280 nan 0.000 0.531 264 Q N 2.284 121.841 119.800 -0.405 0.000 2.443 264 Q HA -0.026 4.313 4.340 -0.002 0.000 0.213 264 Q C 0.926 176.778 176.000 -0.246 0.000 0.982 264 Q CA 1.426 57.059 55.803 -0.284 0.000 0.894 264 Q CB 0.145 28.717 28.738 -0.277 0.000 0.947 264 Q HN 0.681 nan 8.270 nan 0.000 0.480 265 G N 0.558 109.157 108.800 -0.335 0.000 3.088 265 G HA2 0.260 4.218 3.960 -0.002 0.000 0.217 265 G HA3 0.260 4.218 3.960 -0.002 0.000 0.217 265 G C 0.059 175.034 174.900 0.124 0.000 1.159 265 G CA -0.436 44.672 45.100 0.014 0.000 0.760 265 G HN 0.142 nan 8.290 nan 0.000 0.550 266 L N 0.433 121.719 121.223 0.104 0.000 2.309 266 L HA 0.304 4.643 4.340 -0.002 0.000 0.282 266 L C -1.177 175.723 176.870 0.050 0.000 1.036 266 L CA -1.888 53.007 54.840 0.091 0.000 0.806 266 L CB 2.228 44.339 42.059 0.088 0.000 1.220 266 L HN -0.096 nan 8.230 nan 0.000 0.429 267 P HA -0.185 nan 4.420 nan 0.000 0.216 267 P C -0.403 176.913 177.300 0.026 0.000 1.154 267 P CA 1.395 64.513 63.100 0.029 0.000 0.865 267 P CB 0.191 31.907 31.700 0.026 0.000 0.789 268 E N -3.413 116.801 120.200 0.024 0.000 2.423 268 E HA 0.343 4.691 4.350 -0.002 0.000 0.280 268 E C -3.204 173.395 176.600 -0.002 0.000 1.030 268 E CA -2.611 53.803 56.400 0.023 0.000 0.812 268 E CB -0.083 29.627 29.700 0.017 0.000 1.313 268 E HN -0.217 nan 8.360 nan 0.000 0.456 269 P HA 0.049 nan 4.420 nan 0.000 0.264 269 P C -0.434 176.768 177.300 -0.164 0.000 1.183 269 P CA -0.258 62.730 63.100 -0.187 0.000 0.763 269 P CB 0.206 31.712 31.700 -0.323 0.000 0.807 270 L N 4.093 125.196 121.223 -0.199 0.000 2.371 270 L HA 0.371 4.709 4.340 -0.002 0.000 0.272 270 L C 0.028 176.785 176.870 -0.188 0.000 1.124 270 L CA 0.821 55.575 54.840 -0.143 0.000 0.816 270 L CB 0.705 42.692 42.059 -0.120 0.000 1.129 270 L HN 0.302 nan 8.230 nan 0.000 0.448 271 T N 5.946 120.411 114.554 -0.149 0.000 2.812 271 T HA 0.673 5.021 4.350 -0.002 0.000 0.282 271 T C -0.592 173.997 174.700 -0.184 0.000 0.990 271 T CA -0.378 61.588 62.100 -0.224 0.000 0.960 271 T CB 0.792 69.598 68.868 -0.104 0.000 0.948 271 T HN 0.409 nan 8.240 nan 0.000 0.438 272 L N 2.544 123.617 121.223 -0.250 0.000 2.376 272 L HA 0.718 5.057 4.340 -0.002 0.000 0.258 272 L C -0.216 176.614 176.870 -0.066 0.000 1.013 272 L CA -1.145 53.620 54.840 -0.125 0.000 0.822 272 L CB 2.601 44.604 42.059 -0.094 0.000 1.388 272 L HN 0.373 nan 8.230 nan 0.000 0.413 273 R N 0.055 120.593 120.500 0.064 0.000 2.836 273 R HA 0.282 4.620 4.340 -0.002 0.000 0.269 273 R C -1.381 175.098 176.300 0.298 0.000 1.010 273 R CA -0.754 55.475 56.100 0.216 0.000 0.930 273 R CB 2.577 32.979 30.300 0.171 0.000 1.218 273 R HN 0.670 nan 8.270 nan 0.000 0.473 274 W N 2.643 124.090 121.300 0.245 0.000 2.264 274 W HA 0.046 4.704 4.660 -0.002 0.000 0.331 274 W C -0.788 175.816 176.519 0.142 0.000 1.364 274 W CA 0.486 57.961 57.345 0.216 0.000 1.253 274 W CB 0.800 30.404 29.460 0.240 0.000 1.215 274 W HN 0.505 nan 8.180 nan 0.000 0.561 275 E N 8.503 128.197 120.200 -0.843 0.000 2.155 275 E HA 0.384 4.733 4.350 -0.002 0.000 0.264 275 E C -2.047 173.660 176.600 -1.488 0.000 0.886 275 E CA -2.263 53.614 56.400 -0.870 0.000 0.752 275 E CB 1.348 30.794 29.700 -0.423 0.000 1.133 275 E HN 0.174 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.729 63.100 -0.618 0.000 0.800 276 P CB 0.000 31.582 31.700 -0.196 0.000 0.726