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 1p4e_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQFDILCKTP PKVLVRQFVE RFERPSGEKI ASCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYNXXX XXSDITDIVS SLQLQFESSX XXXXGNSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGNXXSNKQE YQLLKDNLVR SYNKALKKNA PYPIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNFS DKRASAVART TXTHQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQLK GSAEGSIRYP DATA SEQUENCE AWNGIISQEV LDYLSSYINR R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.239 58.200 0.064 0.000 1.107 2 S CB 0.000 63.260 63.200 0.100 0.000 0.593 3 Q N -0.149 119.712 119.800 0.103 0.000 2.030 3 Q HA -0.057 4.285 4.340 0.004 0.000 0.204 3 Q C 1.604 177.613 176.000 0.014 0.000 0.986 3 Q CA 1.995 57.858 55.803 0.101 0.000 0.843 3 Q CB -0.329 28.540 28.738 0.218 0.000 0.904 3 Q HN 0.695 nan 8.270 nan 0.000 0.420 4 F N 2.272 122.153 119.950 -0.116 0.000 2.154 4 F HA -0.254 4.275 4.527 0.004 0.000 0.301 4 F C 1.590 177.214 175.800 -0.294 0.000 1.087 4 F CA 1.564 59.323 58.000 -0.402 0.000 1.274 4 F CB -0.151 38.682 39.000 -0.278 0.000 1.009 4 F HN 0.064 nan 8.300 nan 0.000 0.485 5 D N 0.498 120.782 120.400 -0.194 0.000 2.117 5 D HA -0.183 4.459 4.640 0.004 0.000 0.197 5 D C 2.475 178.600 176.300 -0.293 0.000 0.987 5 D CA 1.841 55.689 54.000 -0.252 0.000 0.829 5 D CB -0.417 40.332 40.800 -0.084 0.000 0.961 5 D HN 0.367 nan 8.370 nan 0.000 0.460 6 I N 0.511 120.952 120.570 -0.213 0.000 2.286 6 I HA -0.229 3.943 4.170 0.004 0.000 0.248 6 I C 2.437 178.388 176.117 -0.276 0.000 1.115 6 I CA 0.361 61.547 61.300 -0.189 0.000 1.392 6 I CB -0.168 37.765 38.000 -0.113 0.000 1.065 6 I HN -0.015 nan 8.210 nan 0.000 0.418 7 L N 0.742 121.728 121.223 -0.394 0.000 1.989 7 L HA -0.242 4.101 4.340 0.004 0.000 0.211 7 L C 2.572 179.131 176.870 -0.518 0.000 1.071 7 L CA 1.990 56.535 54.840 -0.492 0.000 0.749 7 L CB -0.558 41.082 42.059 -0.698 0.000 0.890 7 L HN 0.289 nan 8.230 nan 0.000 0.431 8 C N -0.190 118.735 119.300 -0.626 0.000 2.419 8 C HA -0.095 4.368 4.460 0.004 0.000 0.281 8 C C 2.586 177.393 174.990 -0.305 0.000 1.336 8 C CA 0.475 59.199 59.018 -0.490 0.000 1.770 8 C CB -1.076 26.327 27.740 -0.562 0.000 1.929 8 C HN 0.463 nan 8.230 nan 0.000 0.509 9 K N 0.254 120.492 120.400 -0.270 0.000 2.243 9 K HA 0.017 4.339 4.320 0.004 0.000 0.201 9 K C 0.756 177.258 176.600 -0.164 0.000 1.051 9 K CA 0.602 56.780 56.287 -0.183 0.000 0.970 9 K CB -0.579 31.830 32.500 -0.151 0.000 0.755 9 K HN 0.413 nan 8.250 nan 0.000 0.465 10 T N 4.436 118.870 114.554 -0.200 0.000 2.814 10 T HA 0.195 4.548 4.350 0.004 0.000 0.297 10 T C -2.506 172.089 174.700 -0.175 0.000 0.956 10 T CA -1.254 60.740 62.100 -0.177 0.000 1.123 10 T CB 1.203 69.951 68.868 -0.201 0.000 0.902 10 T HN -0.070 nan 8.240 nan 0.000 0.528 11 P HA 0.172 nan 4.420 nan 0.000 0.271 11 P C -1.878 175.371 177.300 -0.085 0.000 1.216 11 P CA -1.424 61.626 63.100 -0.085 0.000 0.771 11 P CB 0.347 32.015 31.700 -0.053 0.000 0.864 12 P HA -0.294 nan 4.420 nan 0.000 0.216 12 P C 1.416 178.725 177.300 0.015 0.000 1.167 12 P CA 2.181 65.284 63.100 0.004 0.000 0.914 12 P CB -0.215 31.538 31.700 0.088 0.000 0.793 13 K N -0.545 119.866 120.400 0.018 0.000 2.113 13 K HA -0.128 4.194 4.320 0.004 0.000 0.208 13 K C 1.724 178.333 176.600 0.014 0.000 1.047 13 K CA 1.825 58.126 56.287 0.022 0.000 0.928 13 K CB -1.336 31.173 32.500 0.016 0.000 0.716 13 K HN 0.014 nan 8.250 nan 0.000 0.446 14 V N 1.984 121.891 119.914 -0.011 0.000 2.358 14 V HA -0.200 3.922 4.120 0.004 0.000 0.246 14 V C 2.461 178.548 176.094 -0.011 0.000 1.047 14 V CA 1.454 63.745 62.300 -0.015 0.000 1.035 14 V CB -0.497 31.303 31.823 -0.038 0.000 0.658 14 V HN 0.286 nan 8.190 nan 0.000 0.452 15 L N -0.188 121.007 121.223 -0.047 0.000 1.989 15 L HA -0.178 4.164 4.340 0.004 0.000 0.211 15 L C 2.498 179.403 176.870 0.058 0.000 1.071 15 L CA 1.477 56.286 54.840 -0.051 0.000 0.749 15 L CB -0.749 41.192 42.059 -0.197 0.000 0.890 15 L HN 0.200 nan 8.230 nan 0.000 0.431 16 V N -0.366 119.593 119.914 0.075 0.000 2.469 16 V HA -0.297 3.825 4.120 0.004 0.000 0.251 16 V C 2.589 178.773 176.094 0.149 0.000 1.064 16 V CA 1.829 64.207 62.300 0.130 0.000 1.066 16 V CB -0.755 31.126 31.823 0.097 0.000 0.667 16 V HN 0.397 nan 8.190 nan 0.000 0.461 17 R N 0.439 120.993 120.500 0.091 0.000 2.082 17 R HA -0.164 4.178 4.340 0.004 0.000 0.228 17 R C 2.475 178.829 176.300 0.089 0.000 1.140 17 R CA 1.875 58.018 56.100 0.073 0.000 0.920 17 R CB -0.506 29.817 30.300 0.040 0.000 0.828 17 R HN 0.578 nan 8.270 nan 0.000 0.430 18 Q N -0.822 119.027 119.800 0.082 0.000 2.217 18 Q HA -0.242 4.100 4.340 0.004 0.000 0.209 18 Q C 1.958 178.045 176.000 0.146 0.000 0.988 18 Q CA 1.818 57.671 55.803 0.083 0.000 0.878 18 Q CB -0.335 28.440 28.738 0.061 0.000 0.909 18 Q HN 0.335 nan 8.270 nan 0.000 0.424 19 F N 0.643 120.619 119.950 0.043 0.000 2.128 19 F HA -0.157 4.373 4.527 0.004 0.000 0.295 19 F C 2.037 177.930 175.800 0.156 0.000 1.100 19 F CA 0.916 58.971 58.000 0.092 0.000 1.260 19 F CB -0.312 38.722 39.000 0.058 0.000 1.009 19 F HN -0.213 nan 8.300 nan 0.000 0.476 20 V N 0.694 120.647 119.914 0.066 0.000 2.332 20 V HA -0.314 3.808 4.120 0.004 0.000 0.248 20 V C 2.273 178.376 176.094 0.015 0.000 1.055 20 V CA 2.305 64.585 62.300 -0.034 0.000 1.038 20 V CB -0.795 31.049 31.823 0.034 0.000 0.651 20 V HN 0.345 nan 8.190 nan 0.000 0.450 21 E N -0.067 120.146 120.200 0.022 0.000 2.097 21 E HA -0.277 4.075 4.350 0.004 0.000 0.196 21 E C 2.399 178.973 176.600 -0.043 0.000 1.000 21 E CA 1.432 57.834 56.400 0.003 0.000 0.804 21 E CB -0.253 29.448 29.700 0.002 0.000 0.740 21 E HN 0.557 nan 8.360 nan 0.000 0.454 22 R N -0.314 120.128 120.500 -0.097 0.000 2.170 22 R HA -0.145 4.198 4.340 0.004 0.000 0.242 22 R C 1.390 177.382 176.300 -0.514 0.000 1.145 22 R CA 1.067 56.980 56.100 -0.312 0.000 0.984 22 R CB -0.163 29.864 30.300 -0.455 0.000 0.869 22 R HN 0.182 nan 8.270 nan 0.000 0.455 23 F N 0.022 119.753 119.950 -0.365 0.000 2.695 23 F HA 0.170 4.699 4.527 0.004 0.000 0.303 23 F C 1.658 177.417 175.800 -0.068 0.000 1.091 23 F CA -0.030 57.769 58.000 -0.335 0.000 1.300 23 F CB 0.233 38.881 39.000 -0.587 0.000 1.071 23 F HN -0.047 nan 8.300 nan 0.000 0.578 24 E N 0.546 120.791 120.200 0.075 0.000 2.060 24 E HA -0.029 4.323 4.350 0.004 0.000 0.189 24 E C 1.294 177.932 176.600 0.063 0.000 0.974 24 E CA 0.392 56.842 56.400 0.084 0.000 0.808 24 E CB 0.119 29.850 29.700 0.051 0.000 0.768 24 E HN 0.138 nan 8.360 nan 0.000 0.453 25 R N 1.797 122.305 120.500 0.013 0.000 3.050 25 R HA 0.192 4.534 4.340 0.004 0.000 0.275 25 R C -2.602 173.686 176.300 -0.021 0.000 1.373 25 R CA -1.996 54.109 56.100 0.007 0.000 1.612 25 R CB 0.391 30.687 30.300 -0.006 0.000 1.218 25 R HN -0.187 nan 8.270 nan 0.000 0.621 26 P HA -0.150 nan 4.420 nan 0.000 0.235 26 P C -0.971 176.311 177.300 -0.030 0.000 1.068 26 P CA 0.912 64.012 63.100 0.001 0.000 0.934 26 P CB 0.319 32.130 31.700 0.184 0.000 0.863 27 S N 2.209 117.839 115.700 -0.117 0.000 2.536 27 S HA 0.589 5.062 4.470 0.004 0.000 0.298 27 S C 1.665 176.226 174.600 -0.066 0.000 1.083 27 S CA -0.212 57.953 58.200 -0.058 0.000 0.995 27 S CB 1.245 64.410 63.200 -0.058 0.000 1.058 27 S HN 0.349 nan 8.310 nan 0.000 0.488 28 G N 1.980 110.818 108.800 0.063 0.000 2.408 28 G HA2 -0.095 3.868 3.960 0.004 0.000 0.217 28 G HA3 -0.095 3.868 3.960 0.004 0.000 0.217 28 G C 0.961 175.925 174.900 0.108 0.000 1.150 28 G CA 0.607 45.823 45.100 0.194 0.000 0.776 28 G HN 0.835 nan 8.290 nan 0.000 0.542 29 E N 0.282 120.506 120.200 0.040 0.000 2.204 29 E HA -0.092 4.260 4.350 0.004 0.000 0.195 29 E C 2.357 178.942 176.600 -0.026 0.000 0.990 29 E CA 0.820 57.231 56.400 0.018 0.000 0.821 29 E CB -0.003 29.703 29.700 0.009 0.000 0.750 29 E HN 0.428 nan 8.360 nan 0.000 0.477 30 K N 0.096 120.439 120.400 -0.095 0.000 2.141 30 K HA 0.049 4.371 4.320 0.004 0.000 0.202 30 K C 2.067 178.502 176.600 -0.274 0.000 1.045 30 K CA 0.310 56.499 56.287 -0.163 0.000 0.971 30 K CB 0.217 32.598 32.500 -0.197 0.000 0.795 30 K HN 0.020 nan 8.250 nan 0.000 0.459 31 I N 1.668 121.958 120.570 -0.465 0.000 2.394 31 I HA -0.155 4.018 4.170 0.004 0.000 0.251 31 I C 2.274 178.196 176.117 -0.326 0.000 1.136 31 I CA 1.103 61.956 61.300 -0.746 0.000 1.425 31 I CB -1.182 35.927 38.000 -1.485 0.000 1.079 31 I HN 0.058 nan 8.210 nan 0.000 0.425 32 A N -0.247 122.557 122.820 -0.027 0.000 2.209 32 A HA -0.019 4.303 4.320 0.004 0.000 0.212 32 A C 2.077 179.719 177.584 0.096 0.000 1.158 32 A CA 0.946 53.101 52.037 0.197 0.000 0.742 32 A CB -0.376 18.774 19.000 0.250 0.000 0.790 32 A HN 0.366 nan 8.150 nan 0.000 0.472 33 S N -1.069 114.648 115.700 0.029 0.000 2.575 33 S HA 0.035 4.507 4.470 0.004 0.000 0.237 33 S C 1.278 175.917 174.600 0.065 0.000 0.975 33 S CA 0.275 58.501 58.200 0.044 0.000 0.960 33 S CB -0.353 62.863 63.200 0.026 0.000 0.822 33 S HN 0.893 nan 8.310 nan 0.000 0.472 34 C N 0.315 119.662 119.300 0.080 0.000 2.626 34 C HA 0.538 5.000 4.460 0.004 0.000 0.266 34 C C 2.479 177.556 174.990 0.146 0.000 1.317 34 C CA -0.203 58.929 59.018 0.190 0.000 1.716 34 C CB -1.591 26.339 27.740 0.317 0.000 1.819 34 C HN 0.503 nan 8.230 nan 0.000 0.578 35 A N 2.288 125.156 122.820 0.079 0.000 1.869 35 A HA -0.008 4.314 4.320 0.004 0.000 0.218 35 A C 2.643 180.250 177.584 0.038 0.000 1.203 35 A CA 3.001 55.049 52.037 0.018 0.000 0.638 35 A CB -1.446 17.570 19.000 0.026 0.000 0.831 35 A HN 1.055 nan 8.150 nan 0.000 0.450 36 A N -0.679 122.214 122.820 0.122 0.000 1.865 36 A HA -0.219 4.103 4.320 0.004 0.000 0.217 36 A C 1.942 179.685 177.584 0.265 0.000 1.191 36 A CA 1.970 54.172 52.037 0.275 0.000 0.623 36 A CB -0.737 18.460 19.000 0.328 0.000 0.826 36 A HN 0.648 nan 8.150 nan 0.000 0.444 37 E N -0.889 119.400 120.200 0.149 0.000 2.058 37 E HA -0.207 4.145 4.350 0.004 0.000 0.194 37 E C 1.939 178.508 176.600 -0.051 0.000 0.997 37 E CA 1.298 57.740 56.400 0.070 0.000 0.801 37 E CB -0.270 29.490 29.700 0.100 0.000 0.746 37 E HN 0.448 nan 8.360 nan 0.000 0.450 38 L N 0.901 122.040 121.223 -0.139 0.000 2.079 38 L HA -0.182 4.160 4.340 0.004 0.000 0.210 38 L C 2.118 178.903 176.870 -0.141 0.000 1.081 38 L CA 1.909 56.566 54.840 -0.305 0.000 0.752 38 L CB -0.800 41.072 42.059 -0.313 0.000 0.896 38 L HN 0.099 nan 8.230 nan 0.000 0.433 39 T N -1.486 113.078 114.554 0.016 0.000 2.622 39 T HA -0.281 4.071 4.350 0.004 0.000 0.266 39 T C 1.651 176.541 174.700 0.317 0.000 1.047 39 T CA 1.952 64.158 62.100 0.176 0.000 1.159 39 T CB -0.664 68.234 68.868 0.049 0.000 0.863 39 T HN 0.481 nan 8.240 nan 0.000 0.422 40 Y N 1.911 122.351 120.300 0.233 0.000 2.081 40 Y HA -0.197 4.355 4.550 0.004 0.000 0.280 40 Y C 2.082 178.076 175.900 0.157 0.000 1.163 40 Y CA 1.349 59.584 58.100 0.226 0.000 1.135 40 Y CB -0.635 37.905 38.460 0.133 0.000 0.970 40 Y HN 0.131 nan 8.280 nan 0.000 0.498 41 L N -1.220 120.048 121.223 0.075 0.000 1.994 41 L HA -0.316 4.027 4.340 0.004 0.000 0.208 41 L C 2.661 179.452 176.870 -0.130 0.000 1.071 41 L CA 1.551 56.322 54.840 -0.116 0.000 0.745 41 L CB -1.071 40.831 42.059 -0.261 0.000 0.892 41 L HN 0.347 nan 8.230 nan 0.000 0.431 42 C N -1.107 118.110 119.300 -0.139 0.000 2.411 42 C HA -0.217 4.246 4.460 0.004 0.000 0.279 42 C C 2.579 177.536 174.990 -0.056 0.000 1.288 42 C CA 0.330 59.188 59.018 -0.267 0.000 1.764 42 C CB -1.081 26.227 27.740 -0.720 0.000 1.974 42 C HN 0.734 nan 8.230 nan 0.000 0.498 43 W N 0.896 122.195 121.300 -0.002 0.000 2.413 43 W HA -0.088 4.574 4.660 0.004 0.000 0.315 43 W C 2.121 178.672 176.519 0.052 0.000 1.186 43 W CA 1.117 58.552 57.345 0.149 0.000 1.326 43 W CB -0.653 28.852 29.460 0.074 0.000 1.153 43 W HN 0.169 nan 8.180 nan 0.000 0.489 44 M N 0.864 120.474 119.600 0.017 0.000 2.143 44 M HA -0.256 4.227 4.480 0.004 0.000 0.258 44 M C 2.014 178.238 176.300 -0.127 0.000 1.071 44 M CA 1.507 56.731 55.300 -0.126 0.000 1.088 44 M CB -1.717 30.699 32.600 -0.308 0.000 1.360 44 M HN 0.100 nan 8.290 nan 0.000 0.404 45 I N -0.100 120.397 120.570 -0.122 0.000 2.110 45 I HA -0.283 3.889 4.170 0.004 0.000 0.236 45 I C 2.336 178.368 176.117 -0.141 0.000 1.068 45 I CA 1.962 63.189 61.300 -0.122 0.000 1.333 45 I CB -0.861 37.060 38.000 -0.131 0.000 1.054 45 I HN 0.360 nan 8.210 nan 0.000 0.402 46 T N -2.499 111.968 114.554 -0.144 0.000 3.025 46 T HA -0.188 4.164 4.350 0.004 0.000 0.270 46 T C 1.067 175.468 174.700 -0.499 0.000 1.126 46 T CA 1.406 63.363 62.100 -0.238 0.000 1.105 46 T CB -0.482 68.298 68.868 -0.147 0.000 0.884 46 T HN 0.429 nan 8.240 nan 0.000 0.522 47 H N -0.061 118.761 119.070 -0.413 0.000 2.923 47 H HA 0.385 4.943 4.556 0.004 0.000 0.268 47 H C 0.486 175.672 175.328 -0.238 0.000 1.148 47 H CA -0.631 55.164 56.048 -0.422 0.000 1.146 47 H CB 0.060 29.351 29.762 -0.786 0.000 1.607 47 H HN 0.311 nan 8.280 nan 0.000 0.566 48 N N 1.003 119.637 118.700 -0.111 0.000 2.696 48 N HA -0.211 4.531 4.740 0.004 0.000 0.256 48 N C 1.213 176.705 175.510 -0.030 0.000 1.031 48 N CA 1.234 54.243 53.050 -0.068 0.000 0.730 48 N CB -1.147 37.303 38.487 -0.062 0.000 0.894 48 N HN 0.769 nan 8.380 nan 0.000 0.544 49 G N -1.764 107.020 108.800 -0.028 0.000 2.234 49 G HA2 -0.328 3.634 3.960 0.004 0.000 0.260 49 G HA3 -0.328 3.634 3.960 0.004 0.000 0.260 49 G C 0.513 175.454 174.900 0.069 0.000 0.987 49 G CA 0.533 45.639 45.100 0.010 0.000 0.625 49 G HN 0.736 nan 8.290 nan 0.000 0.532 50 T N 1.903 116.512 114.554 0.091 0.000 2.939 50 T HA 0.439 4.791 4.350 0.004 0.000 0.319 50 T C 1.131 176.018 174.700 0.311 0.000 1.082 50 T CA 0.632 62.835 62.100 0.172 0.000 1.133 50 T CB 0.962 69.940 68.868 0.183 0.000 1.019 50 T HN 1.440 nan 8.240 nan 0.000 0.548 51 A N 2.863 125.829 122.820 0.243 0.000 2.386 51 A HA 0.576 4.898 4.320 0.004 0.000 0.246 51 A C 0.106 177.797 177.584 0.178 0.000 1.089 51 A CA -0.478 51.678 52.037 0.197 0.000 0.790 51 A CB 0.131 19.196 19.000 0.108 0.000 1.042 51 A HN 0.875 nan 8.150 nan 0.000 0.497 52 I N -0.072 120.423 120.570 -0.125 0.000 2.474 52 I HA 0.368 4.540 4.170 0.004 0.000 0.294 52 I C -0.349 175.585 176.117 -0.305 0.000 1.005 52 I CA -0.747 60.158 61.300 -0.659 0.000 1.113 52 I CB 1.547 38.875 38.000 -1.121 0.000 1.289 52 I HN 0.684 nan 8.210 nan 0.000 0.436 53 K N 5.973 126.125 120.400 -0.414 0.000 2.218 53 K HA 0.233 4.555 4.320 0.004 0.000 0.276 53 K C 0.909 177.212 176.600 -0.495 0.000 1.022 53 K CA -0.352 55.757 56.287 -0.296 0.000 0.946 53 K CB 1.263 33.611 32.500 -0.255 0.000 1.000 53 K HN 0.543 nan 8.250 nan 0.000 0.468 54 R N 2.511 122.578 120.500 -0.721 0.000 2.168 54 R HA -0.329 4.014 4.340 0.004 0.000 0.242 54 R C 1.856 177.742 176.300 -0.691 0.000 1.123 54 R CA 2.481 57.743 56.100 -1.396 0.000 0.928 54 R CB -0.537 29.226 30.300 -0.896 0.000 0.873 54 R HN 0.823 nan 8.270 nan 0.000 0.434 55 A N -0.273 122.304 122.820 -0.405 0.000 1.908 55 A HA -0.180 4.142 4.320 0.004 0.000 0.218 55 A C 2.310 179.718 177.584 -0.293 0.000 1.181 55 A CA 2.252 54.133 52.037 -0.260 0.000 0.627 55 A CB -1.072 17.825 19.000 -0.171 0.000 0.818 55 A HN 0.601 nan 8.150 nan 0.000 0.445 56 T N -0.948 113.368 114.554 -0.397 0.000 2.746 56 T HA -0.110 4.242 4.350 0.004 0.000 0.267 56 T C 1.597 175.912 174.700 -0.642 0.000 1.039 56 T CA 1.512 63.258 62.100 -0.589 0.000 1.142 56 T CB -0.400 68.005 68.868 -0.771 0.000 0.866 56 T HN 0.523 nan 8.240 nan 0.000 0.444 57 F N 2.004 121.584 119.950 -0.616 0.000 2.069 57 F HA -0.162 4.367 4.527 0.004 0.000 0.298 57 F C 2.142 177.823 175.800 -0.199 0.000 1.113 57 F CA 1.315 59.091 58.000 -0.374 0.000 1.214 57 F CB -0.395 38.467 39.000 -0.232 0.000 0.978 57 F HN -0.038 nan 8.300 nan 0.000 0.474 58 M N 0.182 119.700 119.600 -0.136 0.000 2.088 58 M HA -0.257 4.225 4.480 0.004 0.000 0.256 58 M C 2.625 178.813 176.300 -0.187 0.000 1.071 58 M CA 2.013 57.238 55.300 -0.124 0.000 1.097 58 M CB -1.932 30.637 32.600 -0.050 0.000 1.315 58 M HN 0.400 nan 8.290 nan 0.000 0.406 59 S N -0.380 115.230 115.700 -0.150 0.000 2.351 59 S HA -0.176 4.296 4.470 0.004 0.000 0.220 59 S C 1.968 176.573 174.600 0.009 0.000 1.035 59 S CA 1.289 59.457 58.200 -0.054 0.000 1.031 59 S CB -0.285 62.910 63.200 -0.008 0.000 0.928 59 S HN 0.376 nan 8.310 nan 0.000 0.433 60 Y N 2.597 122.720 120.300 -0.294 0.000 2.181 60 Y HA -0.039 4.514 4.550 0.004 0.000 0.288 60 Y C 2.677 178.426 175.900 -0.250 0.000 1.146 60 Y CA 0.768 58.705 58.100 -0.271 0.000 1.164 60 Y CB -1.344 36.995 38.460 -0.201 0.000 0.982 60 Y HN 0.468 nan 8.280 nan 0.000 0.515 61 N N -0.135 118.408 118.700 -0.260 0.000 2.166 61 N HA -0.160 4.582 4.740 0.004 0.000 0.186 61 N C 1.440 176.870 175.510 -0.132 0.000 1.019 61 N CA 1.916 54.775 53.050 -0.319 0.000 0.856 61 N CB -0.003 38.081 38.487 -0.671 0.000 0.993 61 N HN 0.312 nan 8.380 nan 0.000 0.426 62 T N 1.712 116.203 114.554 -0.104 0.000 2.737 62 T HA -0.009 4.343 4.350 0.004 0.000 0.265 62 T C 2.103 176.797 174.700 -0.010 0.000 1.038 62 T CA 1.048 63.126 62.100 -0.036 0.000 1.144 62 T CB -0.138 68.716 68.868 -0.024 0.000 0.866 62 T HN 0.214 nan 8.240 nan 0.000 0.434 63 I N 0.646 121.191 120.570 -0.043 0.000 2.194 63 I HA -0.184 3.988 4.170 0.004 0.000 0.246 63 I C 2.313 178.472 176.117 0.070 0.000 1.093 63 I CA 1.400 62.685 61.300 -0.025 0.000 1.355 63 I CB -0.429 37.427 38.000 -0.239 0.000 1.046 63 I HN 0.230 nan 8.210 nan 0.000 0.413 64 I N -0.096 120.512 120.570 0.063 0.000 2.142 64 I HA -0.289 3.883 4.170 0.004 0.000 0.240 64 I C 2.707 178.877 176.117 0.088 0.000 1.078 64 I CA 1.311 62.673 61.300 0.103 0.000 1.343 64 I CB -0.328 37.657 38.000 -0.025 0.000 1.046 64 I HN 0.157 nan 8.210 nan 0.000 0.405 65 S N 1.040 116.768 115.700 0.047 0.000 2.372 65 S HA -0.213 4.259 4.470 0.004 0.000 0.227 65 S C 1.695 176.347 174.600 0.086 0.000 1.044 65 S CA 1.700 59.937 58.200 0.062 0.000 1.050 65 S CB -0.450 62.776 63.200 0.043 0.000 0.901 65 S HN 0.441 nan 8.310 nan 0.000 0.447 66 N N 1.102 119.853 118.700 0.085 0.000 2.364 66 N HA -0.042 4.701 4.740 0.004 0.000 0.183 66 N C 1.699 177.278 175.510 0.115 0.000 1.022 66 N CA 1.343 54.448 53.050 0.092 0.000 0.883 66 N CB -0.275 38.268 38.487 0.094 0.000 0.965 66 N HN 0.607 nan 8.380 nan 0.000 0.438 67 S N -0.741 115.051 115.700 0.155 0.000 2.505 67 S HA 0.155 4.628 4.470 0.004 0.000 0.216 67 S C 0.618 175.354 174.600 0.226 0.000 1.018 67 S CA -0.497 57.815 58.200 0.187 0.000 0.911 67 S CB -0.047 63.293 63.200 0.233 0.000 0.818 67 S HN 0.086 nan 8.310 nan 0.000 0.497 68 L N 4.332 125.699 121.223 0.239 0.000 2.578 68 L HA 0.390 4.733 4.340 0.004 0.000 0.279 68 L C -0.171 176.830 176.870 0.219 0.000 1.227 68 L CA 0.652 55.666 54.840 0.292 0.000 0.900 68 L CB 0.138 42.344 42.059 0.246 0.000 1.144 68 L HN 0.524 nan 8.230 nan 0.000 0.496 69 S N 4.343 120.200 115.700 0.261 0.000 2.537 69 S HA 0.855 5.327 4.470 0.004 0.000 0.271 69 S C -0.895 173.834 174.600 0.214 0.000 1.148 69 S CA -0.786 57.451 58.200 0.062 0.000 0.868 69 S CB 1.366 64.590 63.200 0.040 0.000 1.115 69 S HN 0.760 nan 8.310 nan 0.000 0.461 70 F N -1.016 119.027 119.950 0.155 0.000 2.693 70 F HA 0.772 5.301 4.527 0.004 0.000 0.309 70 F C -1.638 174.258 175.800 0.159 0.000 1.129 70 F CA -0.939 57.181 58.000 0.200 0.000 0.948 70 F CB 1.103 40.258 39.000 0.257 0.000 1.315 70 F HN 0.590 nan 8.300 nan 0.000 0.447 71 D N 2.217 122.875 120.400 0.431 0.000 2.440 71 D HA 0.388 5.030 4.640 0.004 0.000 0.239 71 D C 0.715 177.148 176.300 0.222 0.000 1.084 71 D CA -0.282 53.856 54.000 0.230 0.000 0.843 71 D CB 1.477 42.325 40.800 0.079 0.000 1.097 71 D HN 0.713 nan 8.370 nan 0.000 0.531 72 I N 2.613 123.352 120.570 0.282 0.000 2.493 72 I HA -0.185 3.988 4.170 0.004 0.000 0.254 72 I C 2.157 178.242 176.117 -0.054 0.000 1.160 72 I CA 0.399 61.818 61.300 0.199 0.000 1.445 72 I CB 0.234 38.381 38.000 0.244 0.000 1.086 72 I HN 0.299 nan 8.210 nan 0.000 0.433 73 V N 1.162 121.049 119.914 -0.045 0.000 2.283 73 V HA -0.178 3.945 4.120 0.004 0.000 0.243 73 V C 1.727 177.715 176.094 -0.177 0.000 1.039 73 V CA 1.672 63.917 62.300 -0.090 0.000 1.016 73 V CB -0.570 31.227 31.823 -0.044 0.000 0.650 73 V HN 0.467 nan 8.190 nan 0.000 0.449 74 N N 0.120 118.713 118.700 -0.178 0.000 2.461 74 N HA 0.011 4.753 4.740 0.004 0.000 0.188 74 N C 0.280 175.554 175.510 -0.393 0.000 1.134 74 N CA 0.082 53.006 53.050 -0.211 0.000 0.878 74 N CB -0.103 38.312 38.487 -0.120 0.000 0.972 74 N HN 0.497 nan 8.380 nan 0.000 0.456 75 K N 0.875 120.857 120.400 -0.697 0.000 3.278 75 K HA -0.148 4.174 4.320 0.004 0.000 0.270 75 K C -0.560 175.494 176.600 -0.910 0.000 0.955 75 K CA 0.440 55.747 56.287 -1.633 0.000 0.723 75 K CB -1.790 29.744 32.500 -1.610 0.000 1.382 75 K HN 0.384 nan 8.250 nan 0.000 0.461 76 S N 0.046 115.584 115.700 -0.270 0.000 2.568 76 S HA 0.849 5.321 4.470 0.004 0.000 0.293 76 S C -0.595 174.247 174.600 0.402 0.000 1.089 76 S CA -1.120 57.134 58.200 0.090 0.000 0.945 76 S CB 2.942 66.157 63.200 0.025 0.000 1.077 76 S HN 0.370 nan 8.310 nan 0.000 0.485 77 L N 1.992 123.401 121.223 0.310 0.000 2.526 77 L HA 0.584 4.926 4.340 0.004 0.000 0.263 77 L C -1.413 175.699 176.870 0.403 0.000 0.943 77 L CA -0.387 54.713 54.840 0.433 0.000 0.859 77 L CB 1.928 44.260 42.059 0.455 0.000 1.313 77 L HN 1.077 nan 8.230 nan 0.000 0.406 78 Q N 3.565 123.613 119.800 0.412 0.000 2.484 78 Q HA 0.822 5.164 4.340 0.004 0.000 0.285 78 Q C -1.584 174.678 176.000 0.438 0.000 1.097 78 Q CA -0.756 55.223 55.803 0.293 0.000 0.802 78 Q CB 2.859 31.688 28.738 0.151 0.000 1.444 78 Q HN 0.607 nan 8.270 nan 0.000 0.429 79 F N -2.655 117.419 119.950 0.207 0.000 2.842 79 F HA 0.555 5.085 4.527 0.004 0.000 0.319 79 F C -1.858 174.049 175.800 0.178 0.000 1.159 79 F CA -1.315 56.798 58.000 0.189 0.000 0.902 79 F CB 1.149 40.274 39.000 0.209 0.000 1.311 79 F HN 0.453 nan 8.300 nan 0.000 0.453 80 K N 0.810 121.435 120.400 0.376 0.000 2.110 80 K HA 0.599 4.921 4.320 0.004 0.000 0.263 80 K C -2.034 174.804 176.600 0.396 0.000 0.975 80 K CA -0.944 55.507 56.287 0.273 0.000 0.895 80 K CB 2.021 34.685 32.500 0.275 0.000 1.060 80 K HN 0.742 nan 8.250 nan 0.000 0.448 81 Y N 0.548 120.905 120.300 0.096 0.000 2.436 81 Y HA 0.137 4.689 4.550 0.004 0.000 0.327 81 Y C -1.249 174.606 175.900 -0.075 0.000 1.138 81 Y CA -0.895 57.212 58.100 0.011 0.000 1.042 81 Y CB 1.421 39.972 38.460 0.152 0.000 1.302 81 Y HN 0.398 nan 8.280 nan 0.000 0.439 82 K N 4.498 124.422 120.400 -0.793 0.000 2.165 82 K HA 0.255 4.577 4.320 0.004 0.000 0.270 82 K C -0.478 176.006 176.600 -0.194 0.000 1.091 82 K CA 0.438 56.448 56.287 -0.463 0.000 1.019 82 K CB 0.152 32.273 32.500 -0.632 0.000 1.101 82 K HN 0.629 nan 8.250 nan 0.000 0.397 83 T N 0.590 115.175 114.554 0.052 0.000 2.786 83 T HA 0.152 4.505 4.350 0.004 0.000 0.316 83 T C -0.583 174.164 174.700 0.078 0.000 1.503 83 T CA -0.557 61.624 62.100 0.134 0.000 1.019 83 T CB 1.521 70.562 68.868 0.289 0.000 1.415 83 T HN 0.342 nan 8.240 nan 0.000 0.496 84 Q N 0.566 120.395 119.800 0.049 0.000 2.185 84 Q HA 0.202 4.545 4.340 0.004 0.000 0.234 84 Q C 0.288 176.295 176.000 0.012 0.000 0.819 84 Q CA 0.284 56.102 55.803 0.025 0.000 0.961 84 Q CB 0.727 29.473 28.738 0.013 0.000 1.140 84 Q HN 0.736 nan 8.270 nan 0.000 0.492 85 K N -0.459 119.946 120.400 0.008 0.000 3.016 85 K HA 0.590 4.912 4.320 0.004 0.000 0.226 85 K C 0.907 177.501 176.600 -0.009 0.000 1.245 85 K CA 0.129 56.410 56.287 -0.010 0.000 1.174 85 K CB 0.722 33.203 32.500 -0.031 0.000 1.572 85 K HN -0.119 nan 8.250 nan 0.000 0.462 86 A N 1.467 124.288 122.820 0.001 0.000 1.917 86 A HA -0.188 4.134 4.320 0.004 0.000 0.219 86 A C 2.038 179.608 177.584 -0.023 0.000 1.182 86 A CA 2.204 54.234 52.037 -0.011 0.000 0.633 86 A CB -0.874 18.120 19.000 -0.010 0.000 0.819 86 A HN 0.559 nan 8.150 nan 0.000 0.448 87 T N 0.612 115.158 114.554 -0.014 0.000 2.622 87 T HA -0.180 4.172 4.350 0.004 0.000 0.266 87 T C 1.805 176.494 174.700 -0.019 0.000 1.047 87 T CA 1.679 63.774 62.100 -0.009 0.000 1.159 87 T CB -0.548 68.316 68.868 -0.006 0.000 0.863 87 T HN 0.458 nan 8.240 nan 0.000 0.422 88 I N 0.548 121.101 120.570 -0.029 0.000 2.185 88 I HA -0.202 3.970 4.170 0.004 0.000 0.246 88 I C 2.392 178.475 176.117 -0.056 0.000 1.088 88 I CA 1.072 62.348 61.300 -0.041 0.000 1.347 88 I CB -0.471 37.499 38.000 -0.050 0.000 1.041 88 I HN 0.155 nan 8.210 nan 0.000 0.415 89 L N 0.843 122.026 121.223 -0.066 0.000 2.027 89 L HA -0.191 4.151 4.340 0.004 0.000 0.206 89 L C 2.442 179.250 176.870 -0.104 0.000 1.074 89 L CA 1.855 56.635 54.840 -0.099 0.000 0.745 89 L CB -0.650 41.342 42.059 -0.111 0.000 0.898 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 E N -0.582 119.583 120.200 -0.059 0.000 2.070 90 E HA -0.286 4.066 4.350 0.004 0.000 0.197 90 E C 2.139 178.738 176.600 -0.002 0.000 1.004 90 E CA 1.316 57.713 56.400 -0.005 0.000 0.805 90 E CB -0.364 29.368 29.700 0.053 0.000 0.744 90 E HN 0.635 nan 8.360 nan 0.000 0.451 91 A N 1.172 123.990 122.820 -0.003 0.000 1.851 91 A HA -0.236 4.086 4.320 0.004 0.000 0.216 91 A C 2.400 179.966 177.584 -0.030 0.000 1.195 91 A CA 2.038 54.078 52.037 0.005 0.000 0.622 91 A CB -0.756 18.244 19.000 -0.002 0.000 0.831 91 A HN 0.169 nan 8.150 nan 0.000 0.444 92 S N -0.044 115.616 115.700 -0.067 0.000 2.374 92 S HA -0.164 4.309 4.470 0.004 0.000 0.227 92 S C 1.836 176.352 174.600 -0.140 0.000 1.037 92 S CA 1.588 59.735 58.200 -0.089 0.000 1.024 92 S CB -0.541 62.597 63.200 -0.102 0.000 0.861 92 S HN 0.476 nan 8.310 nan 0.000 0.456 93 L N 0.996 122.069 121.223 -0.250 0.000 2.017 93 L HA -0.162 4.180 4.340 0.004 0.000 0.208 93 L C 2.576 179.225 176.870 -0.367 0.000 1.073 93 L CA 1.494 56.027 54.840 -0.511 0.000 0.745 93 L CB -0.464 40.970 42.059 -1.042 0.000 0.894 93 L HN 0.282 nan 8.230 nan 0.000 0.432 94 K N 0.726 121.076 120.400 -0.083 0.000 2.032 94 K HA -0.223 4.099 4.320 0.004 0.000 0.209 94 K C 2.052 178.726 176.600 0.123 0.000 1.048 94 K CA 1.566 57.993 56.287 0.234 0.000 0.927 94 K CB 0.003 32.648 32.500 0.242 0.000 0.712 94 K HN 0.120 nan 8.250 nan 0.000 0.441 95 K N 0.041 120.467 120.400 0.043 0.000 2.218 95 K HA -0.176 4.146 4.320 0.004 0.000 0.205 95 K C 1.905 178.523 176.600 0.030 0.000 1.046 95 K CA 1.148 57.455 56.287 0.032 0.000 0.933 95 K CB -0.121 32.383 32.500 0.007 0.000 0.728 95 K HN 0.145 nan 8.250 nan 0.000 0.454 96 L N 0.294 121.524 121.223 0.011 0.000 2.341 96 L HA 0.122 4.464 4.340 0.004 0.000 0.214 96 L C 0.474 177.356 176.870 0.020 0.000 1.115 96 L CA 1.257 56.108 54.840 0.018 0.000 0.820 96 L CB 0.511 42.581 42.059 0.017 0.000 0.944 96 L HN 0.026 nan 8.230 nan 0.000 0.452 97 I N -0.642 119.961 120.570 0.055 0.000 2.787 97 I HA 0.160 4.332 4.170 0.004 0.000 0.275 97 I C -1.851 174.402 176.117 0.227 0.000 1.371 97 I CA -0.978 60.361 61.300 0.067 0.000 0.949 97 I CB 1.257 39.154 38.000 -0.173 0.000 1.407 97 I HN -0.119 nan 8.210 nan 0.000 0.557 98 P HA -0.260 nan 4.420 nan 0.000 0.216 98 P C 1.707 179.110 177.300 0.171 0.000 1.154 98 P CA 1.658 64.854 63.100 0.159 0.000 0.865 98 P CB 0.350 32.112 31.700 0.103 0.000 0.789 99 A N -2.307 120.632 122.820 0.198 0.000 1.978 99 A HA -0.148 4.174 4.320 0.004 0.000 0.220 99 A C 0.708 178.314 177.584 0.036 0.000 1.170 99 A CA 1.045 53.156 52.037 0.123 0.000 0.636 99 A CB -1.292 17.806 19.000 0.163 0.000 0.810 99 A HN 0.187 nan 8.150 nan 0.000 0.448 100 W N -0.768 120.509 121.300 -0.038 0.000 2.359 100 W HA 0.577 5.239 4.660 0.004 0.000 0.344 100 W C 0.245 176.632 176.519 -0.220 0.000 1.170 100 W CA -0.557 56.675 57.345 -0.189 0.000 1.296 100 W CB 0.553 29.769 29.460 -0.407 0.000 1.197 100 W HN 0.155 nan 8.180 nan 0.000 0.618 101 E N 1.629 121.774 120.200 -0.091 0.000 2.165 101 E HA 0.450 4.802 4.350 0.004 0.000 0.266 101 E C -1.654 174.872 176.600 -0.122 0.000 0.889 101 E CA -0.526 55.860 56.400 -0.023 0.000 0.756 101 E CB 0.371 30.067 29.700 -0.008 0.000 1.131 101 E HN 0.143 nan 8.360 nan 0.000 0.411 102 F N 1.933 121.987 119.950 0.175 0.000 2.432 102 F HA 0.569 5.098 4.527 0.004 0.000 0.329 102 F C 0.305 176.140 175.800 0.060 0.000 1.076 102 F CA -0.692 57.404 58.000 0.161 0.000 1.018 102 F CB 2.327 41.421 39.000 0.157 0.000 1.201 102 F HN 0.219 nan 8.300 nan 0.000 0.489 103 T N 3.962 118.622 114.554 0.177 0.000 2.985 103 T HA 0.411 4.763 4.350 0.004 0.000 0.315 103 T C -0.673 173.946 174.700 -0.134 0.000 1.001 103 T CA -0.433 61.688 62.100 0.035 0.000 1.016 103 T CB 0.553 69.448 68.868 0.045 0.000 0.993 103 T HN 0.157 nan 8.240 nan 0.000 0.454 104 I N 4.286 124.745 120.570 -0.184 0.000 2.352 104 I HA 0.369 4.541 4.170 0.004 0.000 0.290 104 I C 0.260 176.298 176.117 -0.133 0.000 1.036 104 I CA -0.802 60.308 61.300 -0.316 0.000 1.336 104 I CB 0.504 38.361 38.000 -0.237 0.000 1.407 104 I HN 0.607 nan 8.210 nan 0.000 0.497 105 I N 8.263 128.771 120.570 -0.103 0.000 2.336 105 I HA 0.293 4.465 4.170 0.004 0.000 0.292 105 I C -2.192 173.951 176.117 0.043 0.000 0.991 105 I CA -1.965 59.331 61.300 -0.008 0.000 1.227 105 I CB 1.329 39.342 38.000 0.021 0.000 1.366 105 I HN 0.243 nan 8.210 nan 0.000 0.466 106 P HA -0.136 nan 4.420 nan 0.000 0.264 106 P C 0.057 177.414 177.300 0.096 0.000 1.183 106 P CA 0.170 63.309 63.100 0.065 0.000 0.763 106 P CB 0.275 31.995 31.700 0.033 0.000 0.807 107 Y N 3.217 123.501 120.300 -0.027 0.000 2.680 107 Y HA -0.117 4.435 4.550 0.004 0.000 0.303 107 Y C 0.921 176.807 175.900 -0.024 0.000 1.166 107 Y CA 0.367 58.445 58.100 -0.036 0.000 1.344 107 Y CB -0.667 37.738 38.460 -0.092 0.000 1.002 107 Y HN 0.312 nan 8.280 nan 0.000 0.537 115 D N 0.767 121.166 120.400 -0.002 0.000 2.193 115 D HA 0.440 5.082 4.640 0.004 0.000 0.244 115 D C 1.243 177.541 176.300 -0.005 0.000 1.064 115 D CA -0.360 53.639 54.000 -0.002 0.000 0.845 115 D CB 0.887 41.689 40.800 0.002 0.000 1.148 115 D HN 0.454 nan 8.370 nan 0.000 0.464 116 I N 2.037 122.602 120.570 -0.007 0.000 2.065 116 I HA -0.406 3.766 4.170 0.004 0.000 0.236 116 I C 2.545 178.656 176.117 -0.009 0.000 1.028 116 I CA 2.039 63.333 61.300 -0.010 0.000 1.299 116 I CB -0.953 37.040 38.000 -0.012 0.000 1.015 116 I HN 0.584 nan 8.210 nan 0.000 0.396 117 T N -1.252 113.297 114.554 -0.008 0.000 2.751 117 T HA -0.258 4.095 4.350 0.004 0.000 0.268 117 T C 1.315 176.013 174.700 -0.004 0.000 1.045 117 T CA 2.048 64.144 62.100 -0.007 0.000 1.142 117 T CB -0.667 68.197 68.868 -0.006 0.000 0.851 117 T HN 0.334 nan 8.240 nan 0.000 0.474 118 D N 1.428 121.827 120.400 -0.001 0.000 2.110 118 D HA 0.125 4.768 4.640 0.004 0.000 0.202 118 D C 2.228 178.529 176.300 0.001 0.000 0.975 118 D CA 0.784 54.786 54.000 0.003 0.000 0.839 118 D CB -0.510 40.294 40.800 0.005 0.000 0.996 118 D HN 0.430 nan 8.370 nan 0.000 0.464 119 I N 0.891 121.460 120.570 -0.003 0.000 2.185 119 I HA -0.279 3.893 4.170 0.004 0.000 0.246 119 I C 2.320 178.434 176.117 -0.005 0.000 1.088 119 I CA 0.841 62.138 61.300 -0.005 0.000 1.347 119 I CB -0.408 37.586 38.000 -0.010 0.000 1.041 119 I HN -0.087 nan 8.210 nan 0.000 0.415 120 V N 1.112 121.021 119.914 -0.010 0.000 2.216 120 V HA -0.299 3.823 4.120 0.004 0.000 0.243 120 V C 2.663 178.751 176.094 -0.009 0.000 1.044 120 V CA 2.346 64.636 62.300 -0.016 0.000 0.995 120 V CB -1.166 30.643 31.823 -0.023 0.000 0.633 120 V HN 0.614 nan 8.190 nan 0.000 0.446 121 S N 0.031 115.729 115.700 -0.003 0.000 2.392 121 S HA -0.302 4.171 4.470 0.004 0.000 0.232 121 S C 2.131 176.741 174.600 0.017 0.000 1.041 121 S CA 2.059 60.262 58.200 0.006 0.000 1.026 121 S CB -0.867 62.338 63.200 0.007 0.000 0.845 121 S HN 0.538 nan 8.310 nan 0.000 0.465 122 S N 1.408 117.117 115.700 0.015 0.000 2.368 122 S HA 0.077 4.549 4.470 0.004 0.000 0.224 122 S C 1.841 176.460 174.600 0.033 0.000 1.029 122 S CA 1.100 59.313 58.200 0.023 0.000 0.988 122 S CB -0.599 62.611 63.200 0.016 0.000 0.838 122 S HN 0.593 nan 8.310 nan 0.000 0.462 123 L N 1.061 122.299 121.223 0.026 0.000 2.056 123 L HA -0.076 4.266 4.340 0.004 0.000 0.207 123 L C 2.882 179.795 176.870 0.071 0.000 1.078 123 L CA 1.540 56.404 54.840 0.040 0.000 0.749 123 L CB -0.645 41.421 42.059 0.012 0.000 0.901 123 L HN 0.372 nan 8.230 nan 0.000 0.433 124 Q N 0.391 120.215 119.800 0.040 0.000 2.181 124 Q HA -0.229 4.113 4.340 0.004 0.000 0.205 124 Q C 2.002 178.077 176.000 0.125 0.000 0.980 124 Q CA 1.716 57.554 55.803 0.059 0.000 0.862 124 Q CB -0.312 28.434 28.738 0.015 0.000 0.905 124 Q HN 0.308 nan 8.270 nan 0.000 0.429 125 L N 0.190 121.464 121.223 0.085 0.000 2.005 125 L HA -0.156 4.187 4.340 0.004 0.000 0.207 125 L C 2.219 179.142 176.870 0.088 0.000 1.072 125 L CA 1.979 56.865 54.840 0.076 0.000 0.744 125 L CB -0.703 41.386 42.059 0.050 0.000 0.895 125 L HN 0.319 nan 8.230 nan 0.000 0.433 126 Q N -1.672 118.182 119.800 0.089 0.000 2.096 126 Q HA -0.282 4.060 4.340 0.004 0.000 0.204 126 Q C 2.226 178.291 176.000 0.107 0.000 0.982 126 Q CA 1.983 57.834 55.803 0.081 0.000 0.850 126 Q CB -0.523 28.259 28.738 0.074 0.000 0.901 126 Q HN 0.458 nan 8.270 nan 0.000 0.422 127 F N 2.011 121.962 119.950 0.001 0.000 2.147 127 F HA -0.258 4.271 4.527 0.004 0.000 0.301 127 F C 1.732 177.532 175.800 0.001 0.000 1.084 127 F CA 1.848 59.848 58.000 -0.000 0.000 1.268 127 F CB 0.055 39.055 39.000 -0.001 0.000 1.009 127 F HN 0.071 nan 8.300 nan 0.000 0.486 128 E N -0.388 119.849 120.200 0.062 0.000 2.051 128 E HA -0.059 4.293 4.350 0.004 0.000 0.189 128 E C 0.876 177.435 176.600 -0.068 0.000 0.979 128 E CA 0.904 57.286 56.400 -0.030 0.000 0.803 128 E CB -0.328 29.409 29.700 0.062 0.000 0.761 128 E HN 0.340 nan 8.360 nan 0.000 0.451 129 S N 1.807 117.491 115.700 -0.028 0.000 2.439 129 S HA 0.246 4.718 4.470 0.004 0.000 0.282 129 S C 0.365 174.938 174.600 -0.045 0.000 1.170 129 S CA -0.802 57.381 58.200 -0.029 0.000 1.054 129 S CB 1.095 64.293 63.200 -0.003 0.000 0.956 129 S HN 0.186 nan 8.310 nan 0.000 0.490 137 N N 1.239 119.949 118.700 0.017 0.000 2.205 137 N HA 0.200 4.942 4.740 0.004 0.000 0.201 137 N C 1.586 177.104 175.510 0.013 0.000 1.128 137 N CA 1.280 54.336 53.050 0.010 0.000 0.867 137 N CB 0.531 39.018 38.487 0.000 0.000 0.996 137 N HN 0.262 nan 8.380 nan 0.000 0.503 138 S N 0.749 116.464 115.700 0.026 0.000 2.359 138 S HA -0.293 4.179 4.470 0.004 0.000 0.223 138 S C 1.688 176.331 174.600 0.071 0.000 1.039 138 S CA 1.624 59.841 58.200 0.029 0.000 1.042 138 S CB -0.767 62.444 63.200 0.019 0.000 0.915 138 S HN 0.654 nan 8.310 nan 0.000 0.439 139 H N -0.167 118.883 119.070 -0.034 0.000 2.319 139 H HA -0.088 4.470 4.556 0.004 0.000 0.297 139 H C 2.330 177.625 175.328 -0.054 0.000 1.097 139 H CA 1.596 57.621 56.048 -0.038 0.000 1.285 139 H CB -0.209 29.535 29.762 -0.031 0.000 1.368 139 H HN 0.432 nan 8.280 nan 0.000 0.495 140 S N 0.386 116.066 115.700 -0.033 0.000 2.359 140 S HA -0.143 4.329 4.470 0.004 0.000 0.224 140 S C 1.941 176.466 174.600 -0.125 0.000 1.035 140 S CA 1.342 59.454 58.200 -0.147 0.000 1.018 140 S CB -0.100 63.022 63.200 -0.129 0.000 0.876 140 S HN 0.442 nan 8.310 nan 0.000 0.448 141 K N 1.047 121.397 120.400 -0.083 0.000 2.097 141 K HA -0.101 4.221 4.320 0.004 0.000 0.206 141 K C 2.270 178.836 176.600 -0.057 0.000 1.049 141 K CA 1.048 57.281 56.287 -0.091 0.000 0.933 141 K CB -0.160 32.302 32.500 -0.063 0.000 0.717 141 K HN 0.244 nan 8.250 nan 0.000 0.442 142 K N 0.515 120.910 120.400 -0.007 0.000 2.026 142 K HA -0.099 4.224 4.320 0.004 0.000 0.208 142 K C 2.145 178.747 176.600 0.004 0.000 1.048 142 K CA 1.175 57.472 56.287 0.017 0.000 0.929 142 K CB 0.094 32.634 32.500 0.065 0.000 0.713 142 K HN -0.016 nan 8.250 nan 0.000 0.439 143 M N 0.760 120.357 119.600 -0.006 0.000 2.213 143 M HA -0.140 4.342 4.480 0.004 0.000 0.263 143 M C 2.157 178.394 176.300 -0.105 0.000 1.062 143 M CA 0.997 56.263 55.300 -0.058 0.000 1.105 143 M CB -0.903 31.604 32.600 -0.154 0.000 1.385 143 M HN 0.235 nan 8.290 nan 0.000 0.417 144 L N 0.667 121.810 121.223 -0.133 0.000 2.072 144 L HA -0.106 4.236 4.340 0.004 0.000 0.205 144 L C 2.343 179.154 176.870 -0.097 0.000 1.079 144 L CA 1.906 56.654 54.840 -0.153 0.000 0.752 144 L CB -0.853 41.102 42.059 -0.174 0.000 0.906 144 L HN 0.237 nan 8.230 nan 0.000 0.436 145 K N -0.526 119.836 120.400 -0.064 0.000 2.103 145 K HA -0.176 4.147 4.320 0.004 0.000 0.207 145 K C 1.911 178.497 176.600 -0.024 0.000 1.048 145 K CA 1.327 57.593 56.287 -0.035 0.000 0.930 145 K CB -0.170 32.318 32.500 -0.021 0.000 0.716 145 K HN 0.472 nan 8.250 nan 0.000 0.444 146 A N 1.622 124.430 122.820 -0.021 0.000 1.841 146 A HA -0.164 4.159 4.320 0.004 0.000 0.214 146 A C 2.057 179.637 177.584 -0.005 0.000 1.195 146 A CA 1.462 53.498 52.037 -0.001 0.000 0.611 146 A CB -0.857 18.149 19.000 0.011 0.000 0.835 146 A HN 0.416 nan 8.150 nan 0.000 0.443 147 L N -0.150 121.050 121.223 -0.039 0.000 2.064 147 L HA -0.229 4.114 4.340 0.004 0.000 0.216 147 L C 2.155 178.977 176.870 -0.080 0.000 1.077 147 L CA 2.158 56.946 54.840 -0.087 0.000 0.766 147 L CB -0.582 41.336 42.059 -0.235 0.000 0.890 147 L HN 0.419 nan 8.230 nan 0.000 0.435 148 L N -1.264 119.922 121.223 -0.061 0.000 2.102 148 L HA -0.009 4.333 4.340 0.004 0.000 0.202 148 L C 1.555 178.430 176.870 0.009 0.000 1.076 148 L CA 0.837 55.662 54.840 -0.026 0.000 0.761 148 L CB -0.536 41.514 42.059 -0.016 0.000 0.921 148 L HN 0.069 nan 8.230 nan 0.000 0.444 149 S N 0.966 116.672 115.700 0.010 0.000 3.544 149 S HA 0.153 4.625 4.470 0.004 0.000 0.227 149 S C -0.375 174.243 174.600 0.030 0.000 1.387 149 S CA 0.190 58.403 58.200 0.022 0.000 1.182 149 S CB -0.731 62.479 63.200 0.016 0.000 1.243 149 S HN 0.297 nan 8.310 nan 0.000 0.467 150 E N -0.391 119.833 120.200 0.040 0.000 2.343 150 E HA 0.373 4.725 4.350 0.004 0.000 0.288 150 E C 0.893 177.529 176.600 0.061 0.000 0.907 150 E CA -0.538 55.892 56.400 0.050 0.000 0.792 150 E CB 1.286 31.022 29.700 0.061 0.000 1.275 150 E HN 0.195 nan 8.360 nan 0.000 0.402 151 G N 3.510 112.344 108.800 0.055 0.000 3.347 151 G HA2 -0.437 3.525 3.960 0.004 0.000 0.382 151 G HA3 -0.437 3.525 3.960 0.004 0.000 0.382 151 G C 0.330 175.273 174.900 0.072 0.000 2.033 151 G CA 1.319 46.455 45.100 0.060 0.000 2.285 151 G HN 0.636 nan 8.290 nan 0.000 0.938 152 E N 1.810 122.061 120.200 0.085 0.000 2.529 152 E HA 0.345 4.697 4.350 0.004 0.000 0.259 152 E C 0.888 177.539 176.600 0.086 0.000 0.966 152 E CA 0.321 56.779 56.400 0.096 0.000 0.937 152 E CB 0.482 30.257 29.700 0.126 0.000 0.923 152 E HN 0.629 nan 8.360 nan 0.000 0.468 153 S N 3.139 118.901 115.700 0.104 0.000 2.669 153 S HA 0.196 4.669 4.470 0.004 0.000 0.270 153 S C 1.369 176.017 174.600 0.081 0.000 1.225 153 S CA -0.926 57.348 58.200 0.122 0.000 0.991 153 S CB 0.810 64.115 63.200 0.176 0.000 0.987 153 S HN 0.425 nan 8.310 nan 0.000 0.552 154 I N -0.411 120.199 120.570 0.068 0.000 2.151 154 I HA -0.170 4.002 4.170 0.004 0.000 0.243 154 I C 2.089 178.053 176.117 -0.255 0.000 1.080 154 I CA 1.574 62.805 61.300 -0.114 0.000 1.339 154 I CB -1.343 36.581 38.000 -0.128 0.000 1.039 154 I HN 0.783 nan 8.210 nan 0.000 0.409 155 W N 1.458 122.671 121.300 -0.145 0.000 2.374 155 W HA -0.156 4.506 4.660 0.004 0.000 0.288 155 W C 2.613 179.088 176.519 -0.074 0.000 1.218 155 W CA 0.768 58.020 57.345 -0.155 0.000 1.245 155 W CB -0.195 29.209 29.460 -0.093 0.000 1.126 155 W HN 0.212 nan 8.180 nan 0.000 0.545 156 E N 0.166 120.485 120.200 0.199 0.000 2.072 156 E HA -0.207 4.145 4.350 0.004 0.000 0.191 156 E C 1.955 178.635 176.600 0.134 0.000 0.985 156 E CA 1.460 57.956 56.400 0.159 0.000 0.801 156 E CB -0.428 29.355 29.700 0.138 0.000 0.750 156 E HN 0.323 nan 8.360 nan 0.000 0.452 157 I N 1.072 121.682 120.570 0.066 0.000 2.226 157 I HA -0.250 3.923 4.170 0.004 0.000 0.245 157 I C 2.377 178.511 176.117 0.028 0.000 1.100 157 I CA 1.079 62.397 61.300 0.031 0.000 1.374 157 I CB -0.488 37.406 38.000 -0.176 0.000 1.057 157 I HN 0.098 nan 8.210 nan 0.000 0.413 158 T N 0.053 114.567 114.554 -0.066 0.000 2.708 158 T HA -0.258 4.095 4.350 0.004 0.000 0.266 158 T C 1.812 176.614 174.700 0.170 0.000 1.037 158 T CA 1.845 63.936 62.100 -0.015 0.000 1.146 158 T CB -0.283 68.308 68.868 -0.462 0.000 0.865 158 T HN 0.465 nan 8.240 nan 0.000 0.435 159 E N 0.969 121.275 120.200 0.176 0.000 2.077 159 E HA -0.189 4.164 4.350 0.004 0.000 0.193 159 E C 2.224 178.908 176.600 0.141 0.000 0.989 159 E CA 1.249 57.765 56.400 0.192 0.000 0.800 159 E CB -0.073 29.743 29.700 0.194 0.000 0.746 159 E HN 0.392 nan 8.360 nan 0.000 0.452 160 K N 0.364 120.842 120.400 0.130 0.000 2.026 160 K HA -0.146 4.176 4.320 0.004 0.000 0.208 160 K C 2.119 178.727 176.600 0.013 0.000 1.048 160 K CA 1.726 58.071 56.287 0.096 0.000 0.929 160 K CB -0.137 32.462 32.500 0.165 0.000 0.713 160 K HN 0.189 nan 8.250 nan 0.000 0.439 161 I N 0.623 121.182 120.570 -0.018 0.000 2.179 161 I HA -0.267 3.905 4.170 0.004 0.000 0.242 161 I C 2.209 178.147 176.117 -0.298 0.000 1.088 161 I CA 0.583 61.705 61.300 -0.297 0.000 1.357 161 I CB -0.273 37.375 38.000 -0.586 0.000 1.051 161 I HN 0.202 nan 8.210 nan 0.000 0.409 162 L N 1.081 122.257 121.223 -0.079 0.000 2.081 162 L HA -0.292 4.050 4.340 0.004 0.000 0.212 162 L C 2.094 179.109 176.870 0.243 0.000 1.080 162 L CA 1.933 56.897 54.840 0.206 0.000 0.754 162 L CB -1.105 41.104 42.059 0.250 0.000 0.893 162 L HN 0.304 nan 8.230 nan 0.000 0.433 163 N N -1.338 117.429 118.700 0.111 0.000 2.216 163 N HA -0.169 4.574 4.740 0.004 0.000 0.183 163 N C 1.877 177.404 175.510 0.028 0.000 1.017 163 N CA 1.040 54.155 53.050 0.108 0.000 0.861 163 N CB 0.086 38.641 38.487 0.113 0.000 0.986 163 N HN 0.526 nan 8.380 nan 0.000 0.428 164 S N -0.260 115.341 115.700 -0.165 0.000 2.461 164 S HA -0.150 4.322 4.470 0.004 0.000 0.246 164 S C 1.339 175.747 174.600 -0.319 0.000 1.007 164 S CA 1.001 59.013 58.200 -0.314 0.000 0.976 164 S CB -0.743 62.110 63.200 -0.579 0.000 0.763 164 S HN 0.363 nan 8.310 nan 0.000 0.508 165 F N 1.109 121.080 119.950 0.035 0.000 2.656 165 F HA 0.338 4.868 4.527 0.004 0.000 0.291 165 F C 2.410 178.255 175.800 0.076 0.000 1.122 165 F CA 0.178 58.242 58.000 0.107 0.000 1.427 165 F CB -0.402 38.733 39.000 0.225 0.000 1.125 165 F HN 0.152 nan 8.300 nan 0.000 0.583 166 E N 0.711 120.996 120.200 0.141 0.000 2.136 166 E HA -0.264 4.088 4.350 0.004 0.000 0.202 166 E C 1.350 177.716 176.600 -0.390 0.000 1.019 166 E CA 2.335 58.621 56.400 -0.190 0.000 0.819 166 E CB -0.375 29.043 29.700 -0.471 0.000 0.739 166 E HN 0.572 nan 8.360 nan 0.000 0.458 167 Y N -1.736 118.629 120.300 0.109 0.000 2.607 167 Y HA 0.137 4.689 4.550 0.003 0.000 0.276 167 Y C 2.451 178.397 175.900 0.077 0.000 1.117 167 Y CA 0.750 58.895 58.100 0.074 0.000 1.273 167 Y CB -0.586 37.897 38.460 0.038 0.000 1.282 167 Y HN 0.124 nan 8.280 nan 0.000 0.514 168 T N -1.575 113.118 114.554 0.232 0.000 2.946 168 T HA -0.067 4.285 4.350 0.004 0.000 0.271 168 T C 0.898 175.713 174.700 0.192 0.000 1.104 168 T CA 0.644 62.844 62.100 0.167 0.000 1.114 168 T CB -0.605 68.328 68.868 0.109 0.000 0.867 168 T HN 0.039 nan 8.240 nan 0.000 0.513 169 S N 1.228 117.071 115.700 0.239 0.000 2.564 169 S HA 0.318 4.790 4.470 0.004 0.000 0.278 169 S C 1.092 175.791 174.600 0.166 0.000 1.333 169 S CA -0.761 57.602 58.200 0.272 0.000 1.048 169 S CB 1.586 64.954 63.200 0.280 0.000 0.900 169 S HN 0.482 nan 8.310 nan 0.000 0.505 170 R N 0.659 121.272 120.500 0.188 0.000 2.161 170 R HA 0.134 4.476 4.340 0.004 0.000 0.213 170 R C -0.721 175.413 176.300 -0.277 0.000 1.055 170 R CA 0.963 57.051 56.100 -0.020 0.000 0.996 170 R CB 0.149 30.473 30.300 0.039 0.000 0.901 170 R HN 0.545 nan 8.270 nan 0.000 0.456 171 F N -2.467 117.506 119.950 0.039 0.000 2.620 171 F HA 0.320 4.849 4.527 0.004 0.000 0.320 171 F C 1.218 177.015 175.800 -0.006 0.000 1.069 171 F CA -0.973 57.034 58.000 0.013 0.000 0.953 171 F CB 1.752 40.753 39.000 0.001 0.000 1.322 171 F HN -0.318 nan 8.300 nan 0.000 0.479 172 T N -0.458 114.208 114.554 0.188 0.000 2.821 172 T HA -0.127 4.225 4.350 0.004 0.000 0.267 172 T C 1.981 176.725 174.700 0.073 0.000 1.046 172 T CA 1.378 63.536 62.100 0.096 0.000 1.139 172 T CB -0.095 68.813 68.868 0.067 0.000 0.871 172 T HN 0.494 nan 8.240 nan 0.000 0.454 173 K N 0.835 121.286 120.400 0.085 0.000 2.009 173 K HA -0.166 4.157 4.320 0.004 0.000 0.210 173 K C 2.553 179.114 176.600 -0.066 0.000 1.049 173 K CA 1.911 58.206 56.287 0.015 0.000 0.929 173 K CB -0.330 32.160 32.500 -0.017 0.000 0.714 173 K HN 0.491 nan 8.250 nan 0.000 0.440 174 T N -0.481 114.001 114.554 -0.120 0.000 2.746 174 T HA -0.169 4.184 4.350 0.004 0.000 0.267 174 T C 1.920 176.219 174.700 -0.669 0.000 1.039 174 T CA 1.363 63.178 62.100 -0.476 0.000 1.142 174 T CB -0.242 68.428 68.868 -0.330 0.000 0.866 174 T HN 0.239 nan 8.240 nan 0.000 0.444 175 K N 0.761 121.043 120.400 -0.196 0.000 2.009 175 K HA -0.151 4.172 4.320 0.004 0.000 0.210 175 K C 2.543 179.150 176.600 0.013 0.000 1.049 175 K CA 1.817 58.096 56.287 -0.013 0.000 0.929 175 K CB -0.670 31.882 32.500 0.086 0.000 0.714 175 K HN 0.341 nan 8.250 nan 0.000 0.440 176 T N 1.974 116.547 114.554 0.031 0.000 2.684 176 T HA -0.146 4.206 4.350 0.004 0.000 0.267 176 T C 1.850 176.659 174.700 0.181 0.000 1.036 176 T CA 1.502 63.676 62.100 0.124 0.000 1.148 176 T CB -0.144 68.782 68.868 0.098 0.000 0.863 176 T HN 0.161 nan 8.240 nan 0.000 0.436 177 L N -0.467 120.797 121.223 0.068 0.000 1.994 177 L HA -0.120 4.222 4.340 0.004 0.000 0.208 177 L C 2.531 179.465 176.870 0.107 0.000 1.071 177 L CA 1.474 56.390 54.840 0.126 0.000 0.745 177 L CB -0.700 41.378 42.059 0.031 0.000 0.892 177 L HN 0.274 nan 8.230 nan 0.000 0.431 178 Y N 0.628 120.906 120.300 -0.036 0.000 2.081 178 Y HA -0.310 4.242 4.550 0.004 0.000 0.280 178 Y C 2.799 178.546 175.900 -0.255 0.000 1.163 178 Y CA 1.081 59.014 58.100 -0.278 0.000 1.135 178 Y CB -1.230 36.759 38.460 -0.785 0.000 0.970 178 Y HN 0.278 nan 8.280 nan 0.000 0.498 179 Q N -1.228 118.615 119.800 0.070 0.000 2.050 179 Q HA -0.208 4.134 4.340 0.004 0.000 0.202 179 Q C 2.229 178.359 176.000 0.217 0.000 0.980 179 Q CA 1.814 57.755 55.803 0.230 0.000 0.840 179 Q CB -0.691 28.309 28.738 0.436 0.000 0.898 179 Q HN 0.465 nan 8.270 nan 0.000 0.424 180 F N 1.783 121.808 119.950 0.124 0.000 2.069 180 F HA -0.252 4.277 4.527 0.004 0.000 0.298 180 F C 1.994 177.760 175.800 -0.057 0.000 1.113 180 F CA 1.245 59.268 58.000 0.039 0.000 1.214 180 F CB -0.563 38.397 39.000 -0.067 0.000 0.978 180 F HN 0.058 nan 8.300 nan 0.000 0.474 181 L N 0.042 121.100 121.223 -0.274 0.000 1.990 181 L HA -0.218 4.125 4.340 0.004 0.000 0.213 181 L C 2.292 178.979 176.870 -0.305 0.000 1.072 181 L CA 2.158 56.746 54.840 -0.419 0.000 0.755 181 L CB -1.616 40.203 42.059 -0.400 0.000 0.889 181 L HN 0.319 nan 8.230 nan 0.000 0.432 182 F N -0.466 119.352 119.950 -0.219 0.000 2.069 182 F HA -0.246 4.283 4.527 0.003 0.000 0.298 182 F C 2.211 177.988 175.800 -0.037 0.000 1.113 182 F CA 2.021 60.025 58.000 0.006 0.000 1.214 182 F CB -0.725 38.401 39.000 0.211 0.000 0.978 182 F HN 0.185 nan 8.300 nan 0.000 0.474 183 L N 0.787 121.814 121.223 -0.326 0.000 2.083 183 L HA -0.017 4.325 4.340 0.004 0.000 0.209 183 L C 2.427 179.098 176.870 -0.333 0.000 1.083 183 L CA 1.996 56.605 54.840 -0.386 0.000 0.752 183 L CB -1.527 40.382 42.059 -0.249 0.000 0.899 183 L HN 0.226 nan 8.230 nan 0.000 0.433 184 A N -1.085 121.496 122.820 -0.399 0.000 1.877 184 A HA -0.232 4.090 4.320 0.004 0.000 0.216 184 A C 2.373 179.746 177.584 -0.352 0.000 1.186 184 A CA 2.490 54.285 52.037 -0.403 0.000 0.620 184 A CB -1.366 17.236 19.000 -0.663 0.000 0.822 184 A HN 0.607 nan 8.150 nan 0.000 0.443 185 T N -2.859 111.497 114.554 -0.331 0.000 2.746 185 T HA -0.198 4.155 4.350 0.004 0.000 0.267 185 T C 1.727 176.274 174.700 -0.255 0.000 1.039 185 T CA 1.627 63.575 62.100 -0.253 0.000 1.142 185 T CB -0.558 68.220 68.868 -0.150 0.000 0.866 185 T HN 0.356 nan 8.240 nan 0.000 0.444 186 F N 2.462 122.119 119.950 -0.490 0.000 2.051 186 F HA 0.053 4.582 4.527 0.003 0.000 0.296 186 F C 2.058 177.673 175.800 -0.308 0.000 1.122 186 F CA 0.625 58.344 58.000 -0.467 0.000 1.201 186 F CB -0.623 37.949 39.000 -0.713 0.000 0.978 186 F HN 0.000 nan 8.300 nan 0.000 0.472 187 I N 1.170 121.458 120.570 -0.471 0.000 2.185 187 I HA -0.351 3.821 4.170 0.004 0.000 0.246 187 I C 1.748 177.755 176.117 -0.184 0.000 1.088 187 I CA 1.619 62.712 61.300 -0.345 0.000 1.347 187 I CB -1.482 36.415 38.000 -0.172 0.000 1.041 187 I HN 0.361 nan 8.210 nan 0.000 0.415 188 N N -0.723 117.844 118.700 -0.223 0.000 2.280 188 N HA -0.025 4.718 4.740 0.004 0.000 0.192 188 N C 0.999 176.342 175.510 -0.278 0.000 1.109 188 N CA 0.367 53.305 53.050 -0.186 0.000 0.855 188 N CB 0.369 38.743 38.487 -0.188 0.000 0.974 188 N HN 0.371 nan 8.380 nan 0.000 0.482 189 C N 1.371 120.482 119.300 -0.314 0.000 4.356 189 C HA -0.138 4.324 4.460 0.004 0.000 0.296 189 C C 1.002 175.807 174.990 -0.308 0.000 1.424 189 C CA 0.074 58.901 59.018 -0.317 0.000 2.000 189 C CB -2.141 25.386 27.740 -0.356 0.000 1.262 189 C HN 0.517 nan 8.230 nan 0.000 0.789 190 G N 0.332 108.970 108.800 -0.269 0.000 2.509 190 G HA2 0.714 4.676 3.960 0.004 0.000 0.328 190 G HA3 0.714 4.676 3.960 0.004 0.000 0.328 190 G C -0.189 174.584 174.900 -0.211 0.000 1.194 190 G CA -0.767 44.190 45.100 -0.238 0.000 0.967 190 G HN 0.728 nan 8.290 nan 0.000 0.488 191 R N -0.721 119.686 120.500 -0.155 0.000 2.531 191 R HA 0.284 4.627 4.340 0.004 0.000 0.260 191 R C 1.078 177.390 176.300 0.019 0.000 1.144 191 R CA -0.689 55.375 56.100 -0.060 0.000 1.171 191 R CB 0.398 30.733 30.300 0.059 0.000 1.199 191 R HN 0.454 nan 8.270 nan 0.000 0.594 192 F N 1.825 121.779 119.950 0.006 0.000 2.046 192 F HA -0.260 4.269 4.527 0.004 0.000 0.297 192 F C 2.294 178.081 175.800 -0.022 0.000 1.123 192 F CA 2.264 60.257 58.000 -0.011 0.000 1.199 192 F CB -0.713 38.317 39.000 0.050 0.000 0.972 192 F HN 0.580 nan 8.300 nan 0.000 0.474 193 S N -0.164 115.381 115.700 -0.259 0.000 2.402 193 S HA -0.250 4.222 4.470 0.004 0.000 0.233 193 S C 1.724 176.161 174.600 -0.271 0.000 1.030 193 S CA 1.496 59.488 58.200 -0.347 0.000 1.003 193 S CB -0.970 62.174 63.200 -0.094 0.000 0.813 193 S HN 0.514 nan 8.310 nan 0.000 0.477 194 D N 1.405 121.691 120.400 -0.190 0.000 2.218 194 D HA -0.006 4.636 4.640 0.004 0.000 0.204 194 D C 1.827 178.008 176.300 -0.198 0.000 0.976 194 D CA 0.871 54.767 54.000 -0.173 0.000 0.853 194 D CB -0.124 40.580 40.800 -0.161 0.000 0.939 194 D HN 0.403 nan 8.370 nan 0.000 0.481 195 I N 0.612 121.035 120.570 -0.244 0.000 2.494 195 I HA -0.082 4.090 4.170 0.004 0.000 0.250 195 I C 2.297 178.294 176.117 -0.200 0.000 1.112 195 I CA 0.499 61.672 61.300 -0.212 0.000 1.438 195 I CB -0.849 37.008 38.000 -0.239 0.000 1.111 195 I HN -0.050 nan 8.210 nan 0.000 0.431 196 K N 1.654 121.815 120.400 -0.398 0.000 2.063 196 K HA -0.164 4.158 4.320 0.004 0.000 0.208 196 K C 1.280 177.791 176.600 -0.147 0.000 1.048 196 K CA 1.704 57.780 56.287 -0.351 0.000 0.928 196 K CB -0.147 31.895 32.500 -0.763 0.000 0.713 196 K HN 0.359 nan 8.250 nan 0.000 0.442 197 N N 0.450 119.054 118.700 -0.159 0.000 2.434 197 N HA 0.016 4.758 4.740 0.004 0.000 0.196 197 N C -0.592 174.899 175.510 -0.030 0.000 1.183 197 N CA -0.539 52.469 53.050 -0.070 0.000 0.849 197 N CB 0.560 38.997 38.487 -0.083 0.000 0.992 197 N HN -0.084 nan 8.380 nan 0.000 0.460 198 V N 1.339 121.241 119.914 -0.021 0.000 2.763 198 V HA -0.092 4.030 4.120 0.004 0.000 0.306 198 V C 0.385 176.520 176.094 0.069 0.000 1.059 198 V CA 0.194 62.489 62.300 -0.009 0.000 1.138 198 V CB 0.917 32.738 31.823 -0.003 0.000 0.940 198 V HN 0.198 nan 8.190 nan 0.000 0.489 199 D N 7.453 127.882 120.400 0.048 0.000 2.393 199 D HA 0.206 4.848 4.640 0.004 0.000 0.232 199 D C -0.976 175.438 176.300 0.190 0.000 1.192 199 D CA -2.188 51.884 54.000 0.120 0.000 0.882 199 D CB 1.400 42.247 40.800 0.079 0.000 1.038 199 D HN 0.263 nan 8.370 nan 0.000 0.499 200 P HA -0.215 nan 4.420 nan 0.000 0.218 200 P C 0.672 178.226 177.300 0.422 0.000 1.146 200 P CA 1.106 64.486 63.100 0.467 0.000 0.820 200 P CB 0.310 32.272 31.700 0.438 0.000 0.778 201 K N 0.035 120.601 120.400 0.277 0.000 2.525 201 K HA 0.039 4.361 4.320 0.004 0.000 0.192 201 K C 1.806 178.513 176.600 0.178 0.000 1.029 201 K CA 0.927 57.342 56.287 0.213 0.000 1.029 201 K CB -0.136 32.471 32.500 0.178 0.000 0.814 201 K HN 0.245 nan 8.250 nan 0.000 0.503 202 S N -0.194 115.598 115.700 0.153 0.000 2.556 202 S HA 0.130 4.602 4.470 0.004 0.000 0.216 202 S C 0.303 174.912 174.600 0.015 0.000 0.970 202 S CA -0.615 57.618 58.200 0.054 0.000 0.912 202 S CB -0.285 62.907 63.200 -0.012 0.000 0.790 202 S HN -0.006 nan 8.310 nan 0.000 0.504 203 F N 3.132 123.090 119.950 0.013 0.000 2.578 203 F HA 0.358 4.887 4.527 0.004 0.000 0.381 203 F C 0.996 176.786 175.800 -0.016 0.000 1.069 203 F CA 0.499 58.497 58.000 -0.004 0.000 1.231 203 F CB 0.441 39.433 39.000 -0.013 0.000 1.086 203 F HN 0.064 nan 8.300 nan 0.000 0.564 204 K N 3.346 123.796 120.400 0.085 0.000 2.509 204 K HA 0.605 4.927 4.320 0.004 0.000 0.266 204 K C -1.419 175.176 176.600 -0.009 0.000 0.987 204 K CA -1.044 55.258 56.287 0.026 0.000 0.868 204 K CB 2.353 34.826 32.500 -0.045 0.000 1.421 204 K HN 0.371 nan 8.250 nan 0.000 0.444 205 L N 1.969 123.165 121.223 -0.046 0.000 2.282 205 L HA 0.522 4.864 4.340 0.004 0.000 0.288 205 L C -0.839 175.934 176.870 -0.162 0.000 1.033 205 L CA -0.976 53.783 54.840 -0.135 0.000 0.807 205 L CB 1.537 43.504 42.059 -0.154 0.000 1.209 205 L HN 0.241 nan 8.230 nan 0.000 0.423 206 V N 2.843 122.626 119.914 -0.219 0.000 2.735 206 V HA 0.315 4.437 4.120 0.004 0.000 0.310 206 V C -0.266 175.645 176.094 -0.304 0.000 1.061 206 V CA -0.836 61.334 62.300 -0.217 0.000 0.913 206 V CB 2.106 33.818 31.823 -0.185 0.000 1.005 206 V HN 0.707 nan 8.190 nan 0.000 0.428 207 Q N 3.056 122.689 119.800 -0.279 0.000 2.340 207 Q HA 0.332 4.674 4.340 0.004 0.000 0.249 207 Q C -0.374 175.453 176.000 -0.289 0.000 0.957 207 Q CA -0.103 55.497 55.803 -0.339 0.000 0.882 207 Q CB 0.956 29.544 28.738 -0.251 0.000 1.235 207 Q HN 0.676 nan 8.270 nan 0.000 0.439 208 N N 1.123 119.640 118.700 -0.305 0.000 2.454 208 N HA 0.042 4.785 4.740 0.004 0.000 0.291 208 N C -0.029 175.374 175.510 -0.178 0.000 1.079 208 N CA -0.200 52.717 53.050 -0.221 0.000 0.893 208 N CB 1.271 39.595 38.487 -0.271 0.000 1.512 208 N HN 0.636 nan 8.380 nan 0.000 0.497 209 K N 2.409 122.708 120.400 -0.167 0.000 2.442 209 K HA -0.108 4.215 4.320 0.004 0.000 0.198 209 K C 0.178 176.556 176.600 -0.369 0.000 1.044 209 K CA 1.352 57.475 56.287 -0.273 0.000 0.948 209 K CB -0.079 32.205 32.500 -0.360 0.000 0.762 209 K HN 0.493 nan 8.250 nan 0.000 0.472 210 Y N 0.229 120.439 120.300 -0.151 0.000 2.524 210 Y HA 0.249 4.801 4.550 0.003 0.000 0.270 210 Y C 1.436 177.335 175.900 -0.003 0.000 1.094 210 Y CA 0.037 58.025 58.100 -0.188 0.000 1.276 210 Y CB 0.607 38.735 38.460 -0.553 0.000 1.130 210 Y HN -0.093 nan 8.280 nan 0.000 0.536 211 L N -1.707 119.554 121.223 0.063 0.000 2.966 211 L HA 0.462 4.804 4.340 0.004 0.000 0.262 211 L C 1.498 178.317 176.870 -0.085 0.000 1.165 211 L CA 0.473 55.321 54.840 0.013 0.000 0.978 211 L CB 0.527 42.594 42.059 0.013 0.000 1.337 211 L HN 0.325 nan 8.230 nan 0.000 0.563 212 G N 1.260 109.961 108.800 -0.164 0.000 5.347 212 G HA2 -0.294 3.668 3.960 0.004 0.000 0.299 212 G HA3 -0.294 3.668 3.960 0.004 0.000 0.299 212 G C 0.125 174.520 174.900 -0.840 0.000 1.492 212 G CA 0.168 45.036 45.100 -0.386 0.000 0.991 212 G HN 0.358 nan 8.290 nan 0.000 0.749 213 V N -0.113 119.273 119.914 -0.881 0.000 3.078 213 V HA 0.904 5.026 4.120 0.004 0.000 0.311 213 V C -0.047 175.770 176.094 -0.463 0.000 1.138 213 V CA -0.404 61.410 62.300 -0.811 0.000 1.007 213 V CB 1.847 32.993 31.823 -1.128 0.000 1.045 213 V HN 1.838 nan 8.190 nan 0.000 0.432 214 I N -0.268 120.088 120.570 -0.356 0.000 2.969 214 I HA 0.676 4.848 4.170 0.004 0.000 0.307 214 I C -0.972 175.102 176.117 -0.071 0.000 1.149 214 I CA -1.173 60.046 61.300 -0.136 0.000 1.008 214 I CB 2.472 40.350 38.000 -0.204 0.000 1.232 214 I HN 0.638 nan 8.210 nan 0.000 0.435 215 I N 3.087 123.736 120.570 0.130 0.000 2.395 215 I HA 0.300 4.473 4.170 0.004 0.000 0.289 215 I C -0.124 176.059 176.117 0.110 0.000 1.023 215 I CA -0.065 61.344 61.300 0.182 0.000 1.350 215 I CB 1.226 39.464 38.000 0.397 0.000 1.409 215 I HN 0.621 nan 8.210 nan 0.000 0.507 216 Q N 6.539 126.289 119.800 -0.082 0.000 2.353 216 Q HA 0.582 4.925 4.340 0.004 0.000 0.268 216 Q C -1.339 174.385 176.000 -0.459 0.000 1.045 216 Q CA -0.682 54.867 55.803 -0.424 0.000 0.811 216 Q CB 2.465 30.900 28.738 -0.506 0.000 1.305 216 Q HN 0.933 nan 8.270 nan 0.000 0.447 217 C N 1.318 120.256 119.300 -0.603 0.000 3.044 217 C HA 0.899 5.362 4.460 0.004 0.000 0.315 217 C C -1.167 173.644 174.990 -0.299 0.000 1.320 217 C CA -1.087 57.573 59.018 -0.596 0.000 1.582 217 C CB 0.569 27.623 27.740 -1.144 0.000 2.039 217 C HN 0.864 nan 8.230 nan 0.000 0.466 218 L N 1.462 122.573 121.223 -0.187 0.000 2.365 218 L HA 0.867 5.209 4.340 0.004 0.000 0.273 218 L C -0.766 176.028 176.870 -0.127 0.000 1.000 218 L CA -0.318 54.463 54.840 -0.099 0.000 0.819 218 L CB 1.997 44.035 42.059 -0.034 0.000 1.284 218 L HN 0.781 nan 8.230 nan 0.000 0.418 219 V N 3.763 123.586 119.914 -0.153 0.000 2.448 219 V HA 0.500 4.622 4.120 0.004 0.000 0.295 219 V C 0.406 176.429 176.094 -0.118 0.000 1.025 219 V CA -0.284 61.942 62.300 -0.123 0.000 0.859 219 V CB 1.091 32.833 31.823 -0.135 0.000 0.988 219 V HN 0.932 nan 8.190 nan 0.000 0.431 220 T N 1.588 116.094 114.554 -0.081 0.000 3.056 220 T HA 0.063 4.415 4.350 0.004 0.000 0.241 220 T C 0.934 175.600 174.700 -0.056 0.000 1.006 220 T CA 0.280 62.339 62.100 -0.069 0.000 1.115 220 T CB 0.148 68.990 68.868 -0.044 0.000 0.939 220 T HN 0.723 nan 8.240 nan 0.000 0.462 221 E N 3.570 123.741 120.200 -0.049 0.000 2.148 221 E HA 0.103 4.456 4.350 0.004 0.000 0.308 221 E C -0.011 176.557 176.600 -0.052 0.000 1.278 221 E CA -0.341 56.034 56.400 -0.042 0.000 1.368 221 E CB -0.110 29.570 29.700 -0.032 0.000 1.229 221 E HN 0.474 nan 8.360 nan 0.000 0.494 222 T N -1.777 112.745 114.554 -0.053 0.000 2.881 222 T HA 0.171 4.523 4.350 0.004 0.000 0.278 222 T C 1.171 175.854 174.700 -0.028 0.000 0.982 222 T CA -0.786 61.284 62.100 -0.051 0.000 0.989 222 T CB 1.748 70.579 68.868 -0.061 0.000 1.058 222 T HN 0.221 nan 8.240 nan 0.000 0.529 223 K N 0.113 120.505 120.400 -0.013 0.000 2.032 223 K HA -0.147 4.175 4.320 0.004 0.000 0.209 223 K C 1.921 178.526 176.600 0.007 0.000 1.048 223 K CA 1.990 58.280 56.287 0.005 0.000 0.927 223 K CB -0.772 31.748 32.500 0.033 0.000 0.712 223 K HN 0.849 nan 8.250 nan 0.000 0.441 224 T N -2.113 112.447 114.554 0.010 0.000 3.188 224 T HA 0.140 4.492 4.350 0.004 0.000 0.250 224 T C 0.492 175.193 174.700 0.001 0.000 1.077 224 T CA 0.398 62.505 62.100 0.013 0.000 0.967 224 T CB 0.009 68.892 68.868 0.024 0.000 1.006 224 T HN 0.237 nan 8.240 nan 0.000 0.552 225 S N -0.706 114.988 115.700 -0.010 0.000 3.257 225 S HA -0.134 4.338 4.470 0.004 0.000 0.300 225 S C 0.318 174.902 174.600 -0.025 0.000 1.275 225 S CA 0.685 58.876 58.200 -0.016 0.000 1.023 225 S CB -2.139 61.060 63.200 -0.002 0.000 1.180 225 S HN 0.638 nan 8.310 nan 0.000 0.660 226 V N 2.506 122.400 119.914 -0.033 0.000 2.348 226 V HA 0.344 4.466 4.120 0.004 0.000 0.270 226 V C 0.814 176.860 176.094 -0.079 0.000 1.037 226 V CA -0.437 61.834 62.300 -0.048 0.000 0.872 226 V CB 1.479 33.277 31.823 -0.041 0.000 1.002 226 V HN 0.412 nan 8.190 nan 0.000 0.464 227 S N 5.467 121.110 115.700 -0.096 0.000 2.566 227 S HA 0.434 4.907 4.470 0.004 0.000 0.280 227 S C 0.244 174.723 174.600 -0.201 0.000 1.343 227 S CA -0.243 57.871 58.200 -0.144 0.000 1.036 227 S CB 0.360 63.468 63.200 -0.153 0.000 0.866 227 S HN 0.928 nan 8.310 nan 0.000 0.526 228 R N 0.782 121.129 120.500 -0.255 0.000 2.734 228 R HA 0.513 4.856 4.340 0.004 0.000 0.271 228 R C -1.640 174.441 176.300 -0.364 0.000 1.021 228 R CA -0.975 54.952 56.100 -0.288 0.000 0.893 228 R CB 0.703 30.893 30.300 -0.184 0.000 1.244 228 R HN 0.524 nan 8.270 nan 0.000 0.464 229 H N 0.767 119.748 119.070 -0.149 0.000 2.483 229 H HA 0.479 5.038 4.556 0.004 0.000 0.338 229 H C -0.285 174.816 175.328 -0.379 0.000 1.152 229 H CA -0.552 55.303 56.048 -0.322 0.000 1.264 229 H CB 1.510 31.027 29.762 -0.407 0.000 1.510 229 H HN 0.299 nan 8.280 nan 0.000 0.530 230 I N 3.215 123.527 120.570 -0.431 0.000 2.433 230 I HA 0.199 4.371 4.170 0.004 0.000 0.292 230 I C -0.477 175.236 176.117 -0.673 0.000 1.001 230 I CA -0.651 60.400 61.300 -0.415 0.000 1.119 230 I CB 0.904 38.690 38.000 -0.357 0.000 1.289 230 I HN 0.456 nan 8.210 nan 0.000 0.438 231 Y N 5.365 125.458 120.300 -0.345 0.000 2.621 231 Y HA 0.679 5.232 4.550 0.004 0.000 0.334 231 Y C -0.609 174.893 175.900 -0.663 0.000 1.074 231 Y CA -1.004 56.942 58.100 -0.257 0.000 1.149 231 Y CB 1.778 40.355 38.460 0.195 0.000 1.302 231 Y HN 0.262 nan 8.280 nan 0.000 0.501 232 F N 1.745 121.933 119.950 0.397 0.000 2.605 232 F HA 0.559 5.088 4.527 0.004 0.000 0.320 232 F C -1.160 174.776 175.800 0.227 0.000 1.159 232 F CA -1.019 57.072 58.000 0.151 0.000 0.999 232 F CB 1.594 40.693 39.000 0.165 0.000 1.258 232 F HN 0.346 nan 8.300 nan 0.000 0.464 233 F N -0.535 119.605 119.950 0.317 0.000 2.686 233 F HA 0.679 5.209 4.527 0.003 0.000 0.311 233 F C -0.414 175.508 175.800 0.203 0.000 1.128 233 F CA -1.571 56.551 58.000 0.204 0.000 0.946 233 F CB 1.034 40.135 39.000 0.168 0.000 1.336 233 F HN 0.297 nan 8.300 nan 0.000 0.457 234 S N 0.928 116.840 115.700 0.354 0.000 2.549 234 S HA 0.666 5.139 4.470 0.004 0.000 0.283 234 S C -0.358 174.622 174.600 0.634 0.000 1.320 234 S CA 0.232 58.656 58.200 0.373 0.000 1.058 234 S CB -0.006 63.447 63.200 0.422 0.000 0.882 234 S HN 1.272 nan 8.310 nan 0.000 0.498 235 A N 5.167 128.263 122.820 0.459 0.000 2.393 235 A HA 0.606 4.928 4.320 0.004 0.000 0.306 235 A C -0.168 177.360 177.584 -0.093 0.000 1.050 235 A CA -0.859 51.336 52.037 0.263 0.000 0.724 235 A CB 1.080 20.169 19.000 0.149 0.000 1.248 235 A HN 0.905 nan 8.150 nan 0.000 0.424 236 R N 1.419 121.496 120.500 -0.705 0.000 2.438 236 R HA 0.512 4.854 4.340 0.004 0.000 0.287 236 R C 0.514 176.575 176.300 -0.399 0.000 1.077 236 R CA 1.410 57.073 56.100 -0.728 0.000 1.034 236 R CB 0.496 30.126 30.300 -1.118 0.000 0.993 236 R HN 2.003 nan 8.270 nan 0.000 0.459 237 G N 2.741 111.401 108.800 -0.234 0.000 2.373 237 G HA2 -0.181 3.782 3.960 0.004 0.000 0.634 237 G HA3 -0.181 3.782 3.960 0.004 0.000 0.634 237 G C 0.011 174.863 174.900 -0.080 0.000 1.267 237 G CA -0.300 44.689 45.100 -0.185 0.000 1.008 237 G HN 0.658 nan 8.290 nan 0.000 0.497 238 R N -0.696 119.774 120.500 -0.050 0.000 2.148 238 R HA 0.084 4.426 4.340 0.004 0.000 0.227 238 R C 0.879 177.245 176.300 0.110 0.000 1.103 238 R CA 1.002 57.124 56.100 0.036 0.000 0.983 238 R CB -0.080 30.252 30.300 0.054 0.000 0.874 238 R HN 0.353 nan 8.270 nan 0.000 0.451 239 I N 1.797 122.416 120.570 0.081 0.000 2.306 239 I HA 0.138 4.311 4.170 0.004 0.000 0.288 239 I C -0.672 175.563 176.117 0.197 0.000 1.036 239 I CA -1.142 60.289 61.300 0.218 0.000 1.221 239 I CB 0.930 39.075 38.000 0.242 0.000 1.385 239 I HN -0.111 nan 8.210 nan 0.000 0.472 240 D N 9.034 129.634 120.400 0.333 0.000 2.453 240 D HA 0.396 5.039 4.640 0.004 0.000 0.238 240 D C -1.894 174.627 176.300 0.369 0.000 1.088 240 D CA -2.135 52.040 54.000 0.291 0.000 0.854 240 D CB 2.496 43.466 40.800 0.283 0.000 1.076 240 D HN 0.073 nan 8.370 nan 0.000 0.533 241 P HA -0.169 nan 4.420 nan 0.000 0.216 241 P C 1.729 179.181 177.300 0.254 0.000 1.157 241 P CA 1.037 64.266 63.100 0.216 0.000 0.880 241 P CB 0.267 31.920 31.700 -0.079 0.000 0.791 242 L N -1.436 119.871 121.223 0.140 0.000 2.081 242 L HA -0.178 4.164 4.340 0.004 0.000 0.212 242 L C 2.315 179.256 176.870 0.118 0.000 1.080 242 L CA 1.420 56.288 54.840 0.046 0.000 0.754 242 L CB -1.047 40.860 42.059 -0.253 0.000 0.893 242 L HN -0.073 nan 8.230 nan 0.000 0.433 243 V N -1.222 118.811 119.914 0.198 0.000 2.307 243 V HA -0.300 3.822 4.120 0.004 0.000 0.245 243 V C 2.171 178.272 176.094 0.011 0.000 1.045 243 V CA 1.761 64.119 62.300 0.097 0.000 1.024 243 V CB -0.690 31.151 31.823 0.030 0.000 0.651 243 V HN 0.293 nan 8.190 nan 0.000 0.449 244 Y N -0.556 119.833 120.300 0.148 0.000 2.293 244 Y HA -0.143 4.409 4.550 0.003 0.000 0.291 244 Y C 2.150 178.145 175.900 0.158 0.000 1.137 244 Y CA 1.328 59.541 58.100 0.189 0.000 1.202 244 Y CB -0.395 38.224 38.460 0.264 0.000 0.990 244 Y HN 0.210 nan 8.280 nan 0.000 0.537 245 L N 0.439 121.782 121.223 0.200 0.000 2.093 245 L HA -0.167 4.175 4.340 0.004 0.000 0.208 245 L C 1.832 178.568 176.870 -0.223 0.000 1.085 245 L CA 2.097 56.864 54.840 -0.122 0.000 0.755 245 L CB -0.895 40.995 42.059 -0.281 0.000 0.904 245 L HN 0.194 nan 8.230 nan 0.000 0.435 246 D N -0.907 119.435 120.400 -0.097 0.000 2.084 246 D HA -0.217 4.425 4.640 0.004 0.000 0.194 246 D C 1.940 178.227 176.300 -0.021 0.000 0.990 246 D CA 1.368 55.349 54.000 -0.032 0.000 0.826 246 D CB 0.046 40.892 40.800 0.076 0.000 0.971 246 D HN 0.336 nan 8.370 nan 0.000 0.453 247 E N -0.378 119.810 120.200 -0.020 0.000 2.085 247 E HA -0.168 4.184 4.350 0.004 0.000 0.194 247 E C 1.987 178.569 176.600 -0.031 0.000 0.994 247 E CA 0.504 56.895 56.400 -0.015 0.000 0.801 247 E CB -0.657 29.033 29.700 -0.016 0.000 0.743 247 E HN 0.443 nan 8.360 nan 0.000 0.453 248 F N 1.722 121.536 119.950 -0.225 0.000 2.046 248 F HA -0.191 4.339 4.527 0.004 0.000 0.297 248 F C 2.178 177.781 175.800 -0.327 0.000 1.123 248 F CA 1.390 59.157 58.000 -0.389 0.000 1.199 248 F CB -0.714 37.653 39.000 -1.054 0.000 0.972 248 F HN -0.080 nan 8.300 nan 0.000 0.474 249 L N 0.186 120.870 121.223 -0.899 0.000 2.079 249 L HA -0.211 4.131 4.340 0.004 0.000 0.210 249 L C 2.333 179.111 176.870 -0.153 0.000 1.081 249 L CA 1.512 55.825 54.840 -0.878 0.000 0.752 249 L CB -0.661 40.770 42.059 -1.047 0.000 0.896 249 L HN 0.127 nan 8.230 nan 0.000 0.433 250 R N -0.197 120.275 120.500 -0.047 0.000 2.325 250 R HA 0.042 4.384 4.340 0.004 0.000 0.214 250 R C 0.812 177.103 176.300 -0.014 0.000 0.961 250 R CA 0.123 56.252 56.100 0.049 0.000 1.086 250 R CB 0.005 30.335 30.300 0.050 0.000 1.037 250 R HN 0.447 nan 8.270 nan 0.000 0.493 251 N N -1.160 117.500 118.700 -0.067 0.000 2.104 251 N HA 0.082 4.824 4.740 0.004 0.000 0.227 251 N C -0.340 175.134 175.510 -0.060 0.000 1.321 251 N CA 0.156 53.178 53.050 -0.048 0.000 0.877 251 N CB 1.204 39.678 38.487 -0.021 0.000 1.117 251 N HN -0.108 nan 8.380 nan 0.000 0.486 252 S N 0.344 115.976 115.700 -0.114 0.000 2.689 252 S HA 0.521 4.993 4.470 0.004 0.000 0.306 252 S C -0.611 173.946 174.600 -0.071 0.000 1.104 252 S CA -0.480 57.681 58.200 -0.064 0.000 0.973 252 S CB 2.304 65.484 63.200 -0.034 0.000 1.121 252 S HN 0.050 nan 8.310 nan 0.000 0.523 253 E N 0.653 120.746 120.200 -0.177 0.000 2.359 253 E HA 0.439 4.791 4.350 0.004 0.000 0.266 253 E C -2.801 173.377 176.600 -0.703 0.000 0.920 253 E CA -2.325 53.690 56.400 -0.643 0.000 0.788 253 E CB 0.964 30.397 29.700 -0.445 0.000 1.279 253 E HN 0.246 nan 8.360 nan 0.000 0.438 254 P HA -0.039 nan 4.420 nan 0.000 0.265 254 P C -1.087 176.180 177.300 -0.056 0.000 1.187 254 P CA 0.162 62.879 63.100 -0.639 0.000 0.766 254 P CB 0.398 31.532 31.700 -0.944 0.000 0.820 255 V N 4.963 125.002 119.914 0.209 0.000 2.459 255 V HA 0.225 4.347 4.120 0.004 0.000 0.295 255 V C 0.464 176.727 176.094 0.282 0.000 1.029 255 V CA -0.774 61.658 62.300 0.220 0.000 0.874 255 V CB 1.313 33.257 31.823 0.203 0.000 0.985 255 V HN 0.393 nan 8.190 nan 0.000 0.438 256 L N 3.984 125.299 121.223 0.152 0.000 2.513 256 L HA 0.180 4.522 4.340 0.004 0.000 0.272 256 L C 0.741 177.621 176.870 0.016 0.000 1.187 256 L CA -0.199 54.637 54.840 -0.008 0.000 0.895 256 L CB 0.264 42.286 42.059 -0.062 0.000 1.147 256 L HN 0.555 nan 8.230 nan 0.000 0.483 257 K N 4.954 125.345 120.400 -0.016 0.000 2.430 257 K HA -0.034 4.288 4.320 0.004 0.000 0.280 257 K C 0.051 176.656 176.600 0.008 0.000 1.063 257 K CA 0.397 56.695 56.287 0.018 0.000 1.071 257 K CB 0.131 32.633 32.500 0.003 0.000 0.899 257 K HN 0.398 nan 8.250 nan 0.000 0.473 258 R N 3.178 123.698 120.500 0.033 0.000 2.543 258 R HA 0.147 4.489 4.340 0.004 0.000 0.277 258 R C -0.747 175.576 176.300 0.038 0.000 1.074 258 R CA -0.500 55.623 56.100 0.038 0.000 1.076 258 R CB 0.594 30.930 30.300 0.060 0.000 0.993 258 R HN 0.424 nan 8.270 nan 0.000 0.459 259 V N 4.902 124.840 119.914 0.041 0.000 2.555 259 V HA 0.060 4.182 4.120 0.004 0.000 0.286 259 V C 0.427 176.603 176.094 0.138 0.000 1.044 259 V CA 0.011 62.340 62.300 0.048 0.000 1.026 259 V CB 1.280 33.104 31.823 0.001 0.000 0.981 259 V HN 0.840 nan 8.190 nan 0.000 0.480 260 N N 4.832 123.608 118.700 0.126 0.000 2.291 260 N HA 0.200 4.942 4.740 0.004 0.000 0.244 260 N C -0.033 175.571 175.510 0.156 0.000 1.216 260 N CA -0.190 52.947 53.050 0.144 0.000 0.879 260 N CB 0.780 39.281 38.487 0.023 0.000 1.167 260 N HN 0.830 nan 8.380 nan 0.000 0.515 261 R N -1.879 118.762 120.500 0.235 0.000 2.634 261 R HA 0.219 4.561 4.340 0.004 0.000 0.263 261 R C 0.546 176.922 176.300 0.126 0.000 1.060 261 R CA -0.542 55.679 56.100 0.201 0.000 0.898 261 R CB -0.135 30.204 30.300 0.066 0.000 1.253 261 R HN -0.125 nan 8.270 nan 0.000 0.461 262 T N -0.947 113.671 114.554 0.108 0.000 2.996 262 T HA -0.022 4.330 4.350 0.004 0.000 0.271 262 T C 1.272 175.983 174.700 0.018 0.000 1.126 262 T CA 0.815 62.915 62.100 0.001 0.000 1.103 262 T CB -0.402 68.531 68.868 0.108 0.000 0.870 262 T HN 0.709 nan 8.240 nan 0.000 0.528 263 G N 1.287 110.110 108.800 0.039 0.000 2.593 263 G HA2 0.327 4.289 3.960 0.004 0.000 0.279 263 G HA3 0.327 4.289 3.960 0.004 0.000 0.279 263 G C -0.075 174.828 174.900 0.004 0.000 1.329 263 G CA -0.442 44.678 45.100 0.034 0.000 1.036 263 G HN 0.547 nan 8.290 nan 0.000 0.555 268 N N 3.959 122.662 118.700 0.005 0.000 2.598 268 N HA 0.018 4.761 4.740 0.004 0.000 0.300 268 N C 0.355 175.868 175.510 0.005 0.000 1.224 268 N CA 0.188 53.242 53.050 0.006 0.000 1.125 268 N CB 0.153 38.645 38.487 0.007 0.000 1.468 268 N HN 0.560 nan 8.380 nan 0.000 0.504 269 K N 1.003 121.405 120.400 0.003 0.000 2.229 269 K HA 0.024 4.346 4.320 0.004 0.000 0.250 269 K C 0.602 177.208 176.600 0.009 0.000 1.016 269 K CA 0.184 56.470 56.287 -0.002 0.000 0.866 269 K CB 0.595 33.090 32.500 -0.009 0.000 1.028 269 K HN 0.453 nan 8.250 nan 0.000 0.514 270 Q N 0.740 120.544 119.800 0.006 0.000 2.869 270 Q HA -0.020 4.323 4.340 0.004 0.000 0.213 270 Q C 0.017 176.014 176.000 -0.004 0.000 0.762 270 Q CA -0.032 55.790 55.803 0.032 0.000 1.065 270 Q CB 0.492 29.254 28.738 0.040 0.000 1.594 270 Q HN 0.716 nan 8.270 nan 0.000 0.503 271 E N 1.799 121.969 120.200 -0.050 0.000 2.208 271 E HA -0.057 4.296 4.350 0.004 0.000 0.193 271 E C -0.480 175.899 176.600 -0.368 0.000 0.988 271 E CA 0.890 57.137 56.400 -0.254 0.000 0.828 271 E CB 0.106 29.554 29.700 -0.419 0.000 0.763 271 E HN 0.431 nan 8.360 nan 0.000 0.478 272 Y N 0.956 121.291 120.300 0.057 0.000 2.630 272 Y HA 0.334 4.886 4.550 0.004 0.000 0.337 272 Y C 0.012 175.972 175.900 0.101 0.000 1.051 272 Y CA -1.258 56.889 58.100 0.079 0.000 1.121 272 Y CB 1.668 40.192 38.460 0.106 0.000 1.299 272 Y HN -0.074 nan 8.280 nan 0.000 0.498 273 Q N 0.125 120.113 119.800 0.314 0.000 2.456 273 Q HA 0.420 4.763 4.340 0.004 0.000 0.283 273 Q C -0.660 175.520 176.000 0.299 0.000 1.084 273 Q CA -0.881 55.058 55.803 0.227 0.000 0.801 273 Q CB 2.305 31.125 28.738 0.136 0.000 1.434 273 Q HN 0.653 nan 8.270 nan 0.000 0.419 274 L N 0.596 121.983 121.223 0.272 0.000 2.056 274 L HA 0.152 4.494 4.340 0.004 0.000 0.207 274 L C 0.054 177.165 176.870 0.402 0.000 1.078 274 L CA 1.754 56.815 54.840 0.369 0.000 0.749 274 L CB 0.053 42.288 42.059 0.293 0.000 0.901 274 L HN 0.669 nan 8.230 nan 0.000 0.433 275 L N -1.804 119.569 121.223 0.249 0.000 2.257 275 L HA 0.389 4.732 4.340 0.004 0.000 0.257 275 L C -0.152 176.852 176.870 0.223 0.000 1.033 275 L CA -1.108 53.890 54.840 0.263 0.000 0.835 275 L CB 1.258 43.441 42.059 0.207 0.000 1.398 275 L HN -0.297 nan 8.230 nan 0.000 0.429 276 K N 0.573 121.122 120.400 0.248 0.000 2.205 276 K HA 0.146 4.468 4.320 0.004 0.000 0.279 276 K C -0.030 176.741 176.600 0.285 0.000 1.027 276 K CA -0.609 55.808 56.287 0.216 0.000 0.932 276 K CB 1.300 33.906 32.500 0.177 0.000 1.032 276 K HN 0.483 nan 8.250 nan 0.000 0.466 277 D N 1.549 122.089 120.400 0.232 0.000 2.158 277 D HA -0.179 4.464 4.640 0.004 0.000 0.197 277 D C 0.797 177.266 176.300 0.283 0.000 0.995 277 D CA 1.424 55.595 54.000 0.285 0.000 0.846 277 D CB 0.159 41.066 40.800 0.178 0.000 0.941 277 D HN 0.449 nan 8.370 nan 0.000 0.456 278 N N 0.683 119.493 118.700 0.184 0.000 2.467 278 N HA -0.053 4.689 4.740 0.004 0.000 0.184 278 N C 1.820 177.390 175.510 0.101 0.000 1.106 278 N CA -0.071 53.050 53.050 0.118 0.000 0.892 278 N CB -0.006 38.537 38.487 0.093 0.000 0.969 278 N HN 0.168 nan 8.380 nan 0.000 0.454 279 L N 0.732 122.056 121.223 0.169 0.000 2.081 279 L HA -0.100 4.242 4.340 0.004 0.000 0.212 279 L C 2.005 178.879 176.870 0.007 0.000 1.080 279 L CA 1.328 56.267 54.840 0.165 0.000 0.754 279 L CB -0.875 41.353 42.059 0.281 0.000 0.893 279 L HN -0.033 nan 8.230 nan 0.000 0.433 280 V N -0.353 119.340 119.914 -0.367 0.000 2.392 280 V HA -0.324 3.798 4.120 0.004 0.000 0.249 280 V C 2.903 178.910 176.094 -0.145 0.000 1.059 280 V CA 2.124 64.080 62.300 -0.574 0.000 1.051 280 V CB -0.392 30.771 31.823 -1.101 0.000 0.658 280 V HN 0.659 nan 8.190 nan 0.000 0.455 281 R N 1.157 121.616 120.500 -0.068 0.000 2.070 281 R HA -0.123 4.220 4.340 0.004 0.000 0.233 281 R C 2.646 178.962 176.300 0.027 0.000 1.137 281 R CA 2.370 58.465 56.100 -0.008 0.000 0.945 281 R CB -0.906 29.405 30.300 0.019 0.000 0.845 281 R HN 0.724 nan 8.270 nan 0.000 0.430 282 S N -0.815 114.937 115.700 0.086 0.000 2.383 282 S HA -0.190 4.282 4.470 0.004 0.000 0.227 282 S C 2.059 176.683 174.600 0.040 0.000 1.026 282 S CA 1.067 59.345 58.200 0.131 0.000 0.981 282 S CB -0.856 62.498 63.200 0.257 0.000 0.818 282 S HN 0.478 nan 8.310 nan 0.000 0.472 283 Y N 3.584 123.827 120.300 -0.096 0.000 2.145 283 Y HA -0.118 4.434 4.550 0.004 0.000 0.286 283 Y C 2.124 177.873 175.900 -0.252 0.000 1.145 283 Y CA 1.884 59.778 58.100 -0.343 0.000 1.148 283 Y CB -0.776 37.593 38.460 -0.151 0.000 0.981 283 Y HN 0.204 nan 8.280 nan 0.000 0.507 284 N N 0.484 119.085 118.700 -0.164 0.000 2.142 284 N HA -0.168 4.574 4.740 0.004 0.000 0.186 284 N C 1.875 177.273 175.510 -0.187 0.000 1.023 284 N CA 1.391 54.321 53.050 -0.200 0.000 0.852 284 N CB -0.442 38.011 38.487 -0.057 0.000 0.998 284 N HN 0.380 nan 8.380 nan 0.000 0.424 285 K N 0.633 120.962 120.400 -0.120 0.000 2.063 285 K HA -0.048 4.274 4.320 0.004 0.000 0.208 285 K C 1.870 178.395 176.600 -0.125 0.000 1.048 285 K CA 1.240 57.478 56.287 -0.081 0.000 0.928 285 K CB -0.036 32.451 32.500 -0.022 0.000 0.713 285 K HN 0.132 nan 8.250 nan 0.000 0.442 286 A N 0.967 123.663 122.820 -0.206 0.000 1.855 286 A HA -0.144 4.178 4.320 0.004 0.000 0.215 286 A C 1.976 179.391 177.584 -0.281 0.000 1.191 286 A CA 1.004 52.914 52.037 -0.212 0.000 0.613 286 A CB -0.618 18.155 19.000 -0.379 0.000 0.829 286 A HN 0.280 nan 8.150 nan 0.000 0.442 287 L N 0.038 121.013 121.223 -0.413 0.000 2.081 287 L HA -0.179 4.163 4.340 0.004 0.000 0.212 287 L C 2.316 178.923 176.870 -0.438 0.000 1.080 287 L CA 2.605 57.093 54.840 -0.587 0.000 0.754 287 L CB -0.648 40.990 42.059 -0.703 0.000 0.893 287 L HN 0.496 nan 8.230 nan 0.000 0.433 288 K N -0.588 119.670 120.400 -0.237 0.000 2.026 288 K HA -0.167 4.155 4.320 0.004 0.000 0.208 288 K C 2.088 178.628 176.600 -0.099 0.000 1.048 288 K CA 1.567 57.793 56.287 -0.101 0.000 0.929 288 K CB -0.063 32.402 32.500 -0.059 0.000 0.713 288 K HN 0.210 nan 8.250 nan 0.000 0.439 289 K N 0.256 120.586 120.400 -0.117 0.000 1.991 289 K HA -0.019 4.303 4.320 0.004 0.000 0.207 289 K C 1.319 177.845 176.600 -0.124 0.000 1.045 289 K CA 1.320 57.553 56.287 -0.090 0.000 0.937 289 K CB -0.268 32.196 32.500 -0.060 0.000 0.720 289 K HN 0.230 nan 8.250 nan 0.000 0.438 290 N N 1.645 120.230 118.700 -0.193 0.000 2.617 290 N HA -0.025 4.717 4.740 0.004 0.000 0.198 290 N C -0.162 175.184 175.510 -0.274 0.000 1.317 290 N CA 0.190 53.098 53.050 -0.237 0.000 0.892 290 N CB -0.294 37.989 38.487 -0.339 0.000 1.041 290 N HN 0.127 nan 8.380 nan 0.000 0.450 291 A N 1.976 124.674 122.820 -0.203 0.000 2.353 291 A HA -0.091 4.232 4.320 0.004 0.000 0.315 291 A C -0.917 176.617 177.584 -0.083 0.000 1.307 291 A CA -0.451 51.526 52.037 -0.099 0.000 1.294 291 A CB -0.324 18.686 19.000 0.016 0.000 0.769 291 A HN 0.170 nan 8.150 nan 0.000 0.428 292 P HA -0.051 nan 4.420 nan 0.000 0.220 292 P C -0.271 176.821 177.300 -0.346 0.000 1.148 292 P CA 1.391 64.359 63.100 -0.220 0.000 0.803 292 P CB 0.068 31.673 31.700 -0.159 0.000 0.782 293 Y N -3.274 117.136 120.300 0.184 0.000 2.581 293 Y HA 0.276 4.828 4.550 0.003 0.000 0.345 293 Y C -1.564 174.381 175.900 0.075 0.000 1.036 293 Y CA -2.338 55.828 58.100 0.109 0.000 1.042 293 Y CB 0.681 39.181 38.460 0.066 0.000 1.289 293 Y HN -0.310 nan 8.280 nan 0.000 0.471 294 P HA -0.224 nan 4.420 nan 0.000 0.215 294 P C 1.762 179.037 177.300 -0.043 0.000 1.157 294 P CA 1.663 64.788 63.100 0.041 0.000 0.874 294 P CB 0.490 32.208 31.700 0.029 0.000 0.790 295 I N -0.124 120.358 120.570 -0.146 0.000 2.181 295 I HA -0.270 3.902 4.170 0.004 0.000 0.247 295 I C 2.080 178.008 176.117 -0.314 0.000 1.081 295 I CA 1.592 62.694 61.300 -0.330 0.000 1.340 295 I CB -1.118 36.569 38.000 -0.522 0.000 1.036 295 I HN -0.217 nan 8.210 nan 0.000 0.417 296 F N 0.166 120.094 119.950 -0.037 0.000 2.641 296 F HA 0.009 4.538 4.527 0.003 0.000 0.298 296 F C 2.269 178.031 175.800 -0.064 0.000 1.146 296 F CA 0.552 58.520 58.000 -0.052 0.000 1.464 296 F CB -0.602 38.361 39.000 -0.062 0.000 1.101 296 F HN 0.151 nan 8.300 nan 0.000 0.585 297 A N 0.159 123.020 122.820 0.068 0.000 2.081 297 A HA 0.153 4.475 4.320 0.004 0.000 0.214 297 A C 1.058 178.635 177.584 -0.012 0.000 1.158 297 A CA -0.059 51.994 52.037 0.026 0.000 0.724 297 A CB -0.545 18.462 19.000 0.012 0.000 0.826 297 A HN 0.225 nan 8.150 nan 0.000 0.463 298 I N 1.351 121.881 120.570 -0.067 0.000 2.587 298 I HA 0.004 4.177 4.170 0.004 0.000 0.284 298 I C 0.646 176.742 176.117 -0.035 0.000 1.134 298 I CA -0.041 61.205 61.300 -0.091 0.000 1.410 298 I CB 0.468 38.340 38.000 -0.215 0.000 1.392 298 I HN 0.204 nan 8.210 nan 0.000 0.545 299 K N 7.180 127.573 120.400 -0.011 0.000 2.448 299 K HA -0.028 4.294 4.320 0.004 0.000 0.278 299 K C 0.551 177.152 176.600 0.001 0.000 1.009 299 K CA 0.110 56.399 56.287 0.003 0.000 0.995 299 K CB 0.303 32.810 32.500 0.011 0.000 0.917 299 K HN 0.700 nan 8.250 nan 0.000 0.481 300 N N 0.778 119.482 118.700 0.008 0.000 2.828 300 N HA -0.147 4.595 4.740 0.004 0.000 0.248 300 N C 0.023 175.535 175.510 0.004 0.000 1.044 300 N CA 1.199 54.255 53.050 0.009 0.000 0.851 300 N CB -1.362 37.130 38.487 0.009 0.000 1.136 300 N HN 0.799 nan 8.380 nan 0.000 0.572 301 G N 0.958 109.755 108.800 -0.004 0.000 2.599 301 G HA2 0.451 4.413 3.960 0.004 0.000 0.264 301 G HA3 0.451 4.413 3.960 0.004 0.000 0.264 301 G C -2.129 172.791 174.900 0.033 0.000 1.200 301 G CA -0.620 44.466 45.100 -0.023 0.000 0.896 301 G HN -0.007 nan 8.290 nan 0.000 0.536 302 P HA 0.124 nan 4.420 nan 0.000 0.266 302 P C -0.371 177.065 177.300 0.226 0.000 1.195 302 P CA 0.118 63.332 63.100 0.190 0.000 0.768 302 P CB 1.705 33.599 31.700 0.323 0.000 0.838 303 K N 1.542 122.105 120.400 0.271 0.000 3.857 303 K HA 0.077 4.399 4.320 0.004 0.000 0.259 303 K C 2.080 178.886 176.600 0.344 0.000 1.373 303 K CA 0.685 57.140 56.287 0.280 0.000 1.484 303 K CB -1.088 31.492 32.500 0.133 0.000 2.418 303 K HN 0.495 nan 8.250 nan 0.000 0.500 304 S N 1.029 116.932 115.700 0.339 0.000 2.469 304 S HA -0.146 4.326 4.470 0.004 0.000 0.238 304 S C 1.714 176.570 174.600 0.427 0.000 0.998 304 S CA 1.350 59.857 58.200 0.512 0.000 0.957 304 S CB -0.405 63.031 63.200 0.393 0.000 0.764 304 S HN 0.298 nan 8.310 nan 0.000 0.514 305 H N 0.403 119.601 119.070 0.212 0.000 2.547 305 H HA 0.284 4.843 4.556 0.004 0.000 0.272 305 H C 1.631 177.002 175.328 0.073 0.000 0.989 305 H CA 0.504 56.597 56.048 0.075 0.000 1.214 305 H CB -0.343 29.432 29.762 0.022 0.000 1.389 305 H HN 0.379 nan 8.280 nan 0.000 0.577 306 I N 0.091 120.886 120.570 0.374 0.000 2.151 306 I HA -0.226 3.946 4.170 0.004 0.000 0.243 306 I C 2.493 178.793 176.117 0.306 0.000 1.080 306 I CA 1.713 63.256 61.300 0.404 0.000 1.339 306 I CB -0.888 37.447 38.000 0.559 0.000 1.039 306 I HN 0.342 nan 8.210 nan 0.000 0.409 307 G N -0.120 108.860 108.800 0.300 0.000 2.529 307 G HA2 -0.394 3.568 3.960 0.004 0.000 0.219 307 G HA3 -0.394 3.568 3.960 0.004 0.000 0.219 307 G C 1.923 176.852 174.900 0.047 0.000 1.177 307 G CA 1.189 46.366 45.100 0.128 0.000 0.773 307 G HN 0.415 nan 8.290 nan 0.000 0.573 308 R N -0.330 120.095 120.500 -0.126 0.000 2.080 308 R HA -0.135 4.207 4.340 0.004 0.000 0.236 308 R C 2.453 178.689 176.300 -0.106 0.000 1.137 308 R CA 2.022 57.978 56.100 -0.240 0.000 0.943 308 R CB -0.526 29.466 30.300 -0.513 0.000 0.846 308 R HN 0.648 nan 8.270 nan 0.000 0.431 309 H N -0.159 118.929 119.070 0.029 0.000 2.352 309 H HA -0.139 4.419 4.556 0.004 0.000 0.299 309 H C 2.157 177.533 175.328 0.079 0.000 1.097 309 H CA 1.685 57.769 56.048 0.060 0.000 1.311 309 H CB -0.055 29.745 29.762 0.064 0.000 1.377 309 H HN 0.176 nan 8.280 nan 0.000 0.504 310 L N -0.423 120.941 121.223 0.234 0.000 1.989 310 L HA -0.224 4.118 4.340 0.004 0.000 0.211 310 L C 2.550 179.616 176.870 0.327 0.000 1.071 310 L CA 1.248 56.221 54.840 0.220 0.000 0.749 310 L CB -0.260 41.893 42.059 0.156 0.000 0.890 310 L HN 0.335 nan 8.230 nan 0.000 0.431 311 M N -0.567 119.215 119.600 0.302 0.000 2.175 311 M HA -0.146 4.337 4.480 0.004 0.000 0.264 311 M C 2.168 178.534 176.300 0.109 0.000 1.063 311 M CA 1.923 57.279 55.300 0.094 0.000 1.119 311 M CB -0.597 31.797 32.600 -0.344 0.000 1.377 311 M HN 0.040 nan 8.290 nan 0.000 0.415 312 T N 0.029 114.626 114.554 0.071 0.000 2.720 312 T HA -0.111 4.242 4.350 0.004 0.000 0.268 312 T C 1.872 176.628 174.700 0.092 0.000 1.037 312 T CA 1.855 63.994 62.100 0.065 0.000 1.144 312 T CB -0.325 68.608 68.868 0.108 0.000 0.864 312 T HN 0.475 nan 8.240 nan 0.000 0.444 313 S N 1.041 116.821 115.700 0.134 0.000 2.355 313 S HA -0.033 4.439 4.470 0.004 0.000 0.222 313 S C 1.634 176.321 174.600 0.145 0.000 1.031 313 S CA 0.817 59.088 58.200 0.119 0.000 0.993 313 S CB -0.555 62.714 63.200 0.115 0.000 0.859 313 S HN 0.495 nan 8.310 nan 0.000 0.453 314 F N 2.651 122.628 119.950 0.045 0.000 2.087 314 F HA -0.168 4.360 4.527 0.003 0.000 0.299 314 F C 1.813 177.624 175.800 0.017 0.000 1.100 314 F CA 1.345 59.369 58.000 0.040 0.000 1.226 314 F CB -0.672 38.365 39.000 0.062 0.000 0.983 314 F HN 0.102 nan 8.300 nan 0.000 0.479 315 L N -0.817 120.316 121.223 -0.151 0.000 2.056 315 L HA -0.215 4.127 4.340 0.004 0.000 0.207 315 L C 2.796 179.551 176.870 -0.191 0.000 1.078 315 L CA 1.531 56.204 54.840 -0.277 0.000 0.749 315 L CB -1.082 40.896 42.059 -0.134 0.000 0.901 315 L HN 0.281 nan 8.230 nan 0.000 0.433 316 S N -0.088 115.562 115.700 -0.082 0.000 2.348 316 S HA -0.261 4.211 4.470 0.004 0.000 0.221 316 S C 2.111 176.684 174.600 -0.046 0.000 1.033 316 S CA 1.523 59.697 58.200 -0.043 0.000 1.010 316 S CB -0.233 62.968 63.200 0.001 0.000 0.891 316 S HN 0.345 nan 8.310 nan 0.000 0.442 317 M N 0.832 120.409 119.600 -0.039 0.000 2.108 317 M HA -0.071 4.411 4.480 0.004 0.000 0.261 317 M C 1.412 177.685 176.300 -0.046 0.000 1.066 317 M CA 1.731 57.021 55.300 -0.017 0.000 1.107 317 M CB -0.688 31.931 32.600 0.032 0.000 1.356 317 M HN 0.187 nan 8.290 nan 0.000 0.406 318 K N 0.483 120.789 120.400 -0.157 0.000 2.555 318 K HA 0.065 4.387 4.320 0.004 0.000 0.193 318 K C 0.658 177.252 176.600 -0.011 0.000 1.032 318 K CA 0.812 57.024 56.287 -0.125 0.000 1.004 318 K CB -0.790 31.487 32.500 -0.372 0.000 0.804 318 K HN 0.693 nan 8.250 nan 0.000 0.496 319 G N 1.765 110.543 108.800 -0.037 0.000 2.351 319 G HA2 -0.230 3.732 3.960 0.004 0.000 0.297 319 G HA3 -0.230 3.732 3.960 0.004 0.000 0.297 319 G C 0.099 174.979 174.900 -0.032 0.000 1.054 319 G CA -0.019 45.087 45.100 0.009 0.000 1.123 319 G HN 0.352 nan 8.290 nan 0.000 0.512 320 L N 0.468 121.615 121.223 -0.128 0.000 3.313 320 L HA 0.166 4.509 4.340 0.004 0.000 0.320 320 L C 2.161 178.954 176.870 -0.128 0.000 1.304 320 L CA 0.321 55.049 54.840 -0.186 0.000 0.920 320 L CB 0.256 42.115 42.059 -0.333 0.000 1.357 320 L HN 0.463 nan 8.230 nan 0.000 0.602 321 T N -3.385 111.123 114.554 -0.076 0.000 2.918 321 T HA -0.229 4.123 4.350 0.004 0.000 0.271 321 T C 1.458 176.130 174.700 -0.046 0.000 1.104 321 T CA 1.582 63.654 62.100 -0.047 0.000 1.114 321 T CB -0.148 68.710 68.868 -0.016 0.000 0.855 321 T HN 0.660 nan 8.240 nan 0.000 0.518 322 E N 1.350 121.518 120.200 -0.054 0.000 2.153 322 E HA -0.094 4.258 4.350 0.004 0.000 0.194 322 E C 2.179 178.731 176.600 -0.081 0.000 0.988 322 E CA 0.939 57.311 56.400 -0.047 0.000 0.811 322 E CB -0.625 29.054 29.700 -0.035 0.000 0.746 322 E HN 0.499 nan 8.360 nan 0.000 0.466 323 L N 1.087 122.235 121.223 -0.125 0.000 2.131 323 L HA -0.073 4.269 4.340 0.004 0.000 0.206 323 L C 2.561 179.287 176.870 -0.241 0.000 1.087 323 L CA 1.313 56.030 54.840 -0.205 0.000 0.767 323 L CB -0.711 41.202 42.059 -0.243 0.000 0.917 323 L HN 0.173 nan 8.230 nan 0.000 0.441 324 T N 0.251 114.699 114.554 -0.177 0.000 2.624 324 T HA -0.263 4.090 4.350 0.004 0.000 0.266 324 T C 1.687 176.244 174.700 -0.239 0.000 1.050 324 T CA 2.022 64.016 62.100 -0.176 0.000 1.163 324 T CB -0.392 68.456 68.868 -0.034 0.000 0.861 324 T HN 0.365 nan 8.240 nan 0.000 0.443 325 N N 0.680 119.332 118.700 -0.080 0.000 2.069 325 N HA -0.095 4.647 4.740 0.004 0.000 0.191 325 N C 2.056 177.443 175.510 -0.206 0.000 1.031 325 N CA 1.379 54.422 53.050 -0.011 0.000 0.852 325 N CB -0.589 37.957 38.487 0.099 0.000 1.018 325 N HN 0.300 nan 8.380 nan 0.000 0.423 326 V N 1.067 120.853 119.914 -0.213 0.000 2.307 326 V HA -0.129 3.993 4.120 0.004 0.000 0.245 326 V C 2.560 178.440 176.094 -0.356 0.000 1.045 326 V CA 1.155 63.310 62.300 -0.241 0.000 1.024 326 V CB -0.648 31.040 31.823 -0.224 0.000 0.651 326 V HN 0.038 nan 8.190 nan 0.000 0.449 327 V N 1.225 120.845 119.914 -0.489 0.000 2.358 327 V HA -0.092 4.030 4.120 0.004 0.000 0.246 327 V C 2.517 178.283 176.094 -0.546 0.000 1.047 327 V CA 2.091 64.017 62.300 -0.624 0.000 1.035 327 V CB -1.194 30.095 31.823 -0.889 0.000 0.658 327 V HN 0.613 nan 8.190 nan 0.000 0.452 328 G N -0.276 108.131 108.800 -0.656 0.000 2.813 328 G HA2 -0.122 3.840 3.960 0.004 0.000 0.209 328 G HA3 -0.122 3.840 3.960 0.004 0.000 0.209 328 G C 0.635 175.078 174.900 -0.761 0.000 1.150 328 G CA 0.514 45.113 45.100 -0.835 0.000 0.785 328 G HN 0.641 nan 8.290 nan 0.000 0.535 329 N N -0.742 117.642 118.700 -0.528 0.000 2.648 329 N HA -0.191 4.551 4.740 0.004 0.000 0.265 329 N C -0.727 174.710 175.510 -0.123 0.000 1.100 329 N CA 0.310 53.195 53.050 -0.275 0.000 0.715 329 N CB -2.047 36.317 38.487 -0.204 0.000 0.881 329 N HN 0.340 nan 8.380 nan 0.000 0.548 330 F N 0.333 120.232 119.950 -0.086 0.000 2.399 330 F HA 0.300 4.829 4.527 0.004 0.000 0.334 330 F C 1.420 177.187 175.800 -0.056 0.000 1.097 330 F CA -1.149 56.813 58.000 -0.063 0.000 1.076 330 F CB 1.374 40.338 39.000 -0.060 0.000 1.162 330 F HN 0.213 nan 8.300 nan 0.000 0.495 331 S N 2.631 118.426 115.700 0.159 0.000 2.544 331 S HA -0.092 4.380 4.470 0.004 0.000 0.290 331 S C -0.332 174.298 174.600 0.050 0.000 1.276 331 S CA -0.670 57.567 58.200 0.062 0.000 1.075 331 S CB 0.086 63.303 63.200 0.028 0.000 0.849 331 S HN 0.644 nan 8.310 nan 0.000 0.494 332 D N 3.532 123.948 120.400 0.027 0.000 2.295 332 D HA 0.203 4.845 4.640 0.004 0.000 0.248 332 D C 0.410 176.709 176.300 -0.001 0.000 1.154 332 D CA -0.323 53.686 54.000 0.016 0.000 0.857 332 D CB 0.871 41.674 40.800 0.004 0.000 1.117 332 D HN 0.673 nan 8.370 nan 0.000 0.468 333 K N 2.651 123.047 120.400 -0.006 0.000 2.404 333 K HA 0.117 4.440 4.320 0.004 0.000 0.194 333 K C 1.546 178.139 176.600 -0.012 0.000 1.023 333 K CA -0.029 56.251 56.287 -0.012 0.000 1.094 333 K CB 0.727 33.216 32.500 -0.019 0.000 0.841 333 K HN 0.251 nan 8.250 nan 0.000 0.523 334 R N 0.815 121.309 120.500 -0.010 0.000 2.316 334 R HA 0.094 4.436 4.340 0.004 0.000 0.202 334 R C 0.263 176.556 176.300 -0.011 0.000 1.029 334 R CA 0.230 56.324 56.100 -0.010 0.000 1.018 334 R CB 0.161 30.456 30.300 -0.008 0.000 0.888 334 R HN 0.011 nan 8.270 nan 0.000 0.471 335 A N 0.828 123.640 122.820 -0.013 0.000 2.343 335 A HA 0.338 4.660 4.320 0.004 0.000 0.316 335 A C -0.099 177.475 177.584 -0.016 0.000 1.104 335 A CA -0.584 51.443 52.037 -0.015 0.000 0.768 335 A CB 1.504 20.492 19.000 -0.020 0.000 1.213 335 A HN 0.102 nan 8.150 nan 0.000 0.456 336 S N 1.383 117.074 115.700 -0.014 0.000 2.558 336 S HA 0.147 4.619 4.470 0.004 0.000 0.297 336 S C 1.613 176.203 174.600 -0.015 0.000 1.283 336 S CA 0.412 58.604 58.200 -0.013 0.000 1.044 336 S CB 0.261 63.454 63.200 -0.011 0.000 0.789 336 S HN 1.827 nan 8.310 nan 0.000 0.500 337 A N 4.802 127.614 122.820 -0.012 0.000 1.865 337 A HA -0.055 4.267 4.320 0.004 0.000 0.217 337 A C 2.281 179.857 177.584 -0.014 0.000 1.191 337 A CA 2.012 54.042 52.037 -0.012 0.000 0.623 337 A CB -1.149 17.847 19.000 -0.007 0.000 0.826 337 A HN 0.867 nan 8.150 nan 0.000 0.444 338 V N -0.112 119.795 119.914 -0.011 0.000 2.407 338 V HA -0.235 3.888 4.120 0.004 0.000 0.248 338 V C 3.034 179.116 176.094 -0.020 0.000 1.055 338 V CA 1.795 64.089 62.300 -0.011 0.000 1.049 338 V CB -1.250 30.570 31.823 -0.005 0.000 0.662 338 V HN 0.630 nan 8.190 nan 0.000 0.455 339 A N -0.539 122.268 122.820 -0.023 0.000 1.986 339 A HA -0.260 4.063 4.320 0.004 0.000 0.220 339 A C 2.407 179.956 177.584 -0.058 0.000 1.171 339 A CA 2.074 54.091 52.037 -0.033 0.000 0.640 339 A CB -0.422 18.561 19.000 -0.027 0.000 0.811 339 A HN 0.513 nan 8.150 nan 0.000 0.451 340 R N -1.481 118.989 120.500 -0.051 0.000 2.041 340 R HA -0.022 4.320 4.340 0.004 0.000 0.221 340 R C 2.398 178.656 176.300 -0.070 0.000 1.196 340 R CA 1.486 57.547 56.100 -0.064 0.000 0.969 340 R CB -0.698 29.577 30.300 -0.041 0.000 0.858 340 R HN 0.509 nan 8.270 nan 0.000 0.444 341 T N 0.432 114.963 114.554 -0.039 0.000 2.649 341 T HA -0.187 4.165 4.350 0.004 0.000 0.268 341 T C 1.174 175.861 174.700 -0.023 0.000 1.036 341 T CA 1.976 64.062 62.100 -0.024 0.000 1.157 341 T CB -0.378 68.486 68.868 -0.007 0.000 0.861 341 T HN 0.517 nan 8.240 nan 0.000 0.445 345 H N 1.913 120.979 119.070 -0.006 0.000 2.549 345 H HA 0.390 4.948 4.556 0.004 0.000 0.253 345 H C -0.047 175.276 175.328 -0.008 0.000 1.170 345 H CA -0.279 55.764 56.048 -0.007 0.000 0.943 345 H CB 0.968 30.727 29.762 -0.004 0.000 1.849 345 H HN 0.508 nan 8.280 nan 0.000 0.603 346 Q N 1.361 121.173 119.800 0.020 0.000 2.296 346 Q HA 0.257 4.600 4.340 0.004 0.000 0.254 346 Q C -0.885 175.111 176.000 -0.007 0.000 0.936 346 Q CA -0.595 55.222 55.803 0.023 0.000 0.834 346 Q CB 2.083 30.843 28.738 0.038 0.000 1.340 346 Q HN 0.290 nan 8.270 nan 0.000 0.428 347 I N 3.192 123.751 120.570 -0.018 0.000 2.906 347 I HA -0.087 4.085 4.170 0.004 0.000 0.301 347 I C 0.624 176.735 176.117 -0.011 0.000 1.221 347 I CA 0.884 62.155 61.300 -0.047 0.000 1.435 347 I CB 0.333 38.264 38.000 -0.116 0.000 1.345 347 I HN 0.548 nan 8.210 nan 0.000 0.558 348 T N 6.115 120.653 114.554 -0.027 0.000 2.932 348 T HA 0.306 4.658 4.350 0.004 0.000 0.312 348 T C 0.347 175.055 174.700 0.012 0.000 1.071 348 T CA -0.483 61.608 62.100 -0.016 0.000 1.128 348 T CB 0.779 69.623 68.868 -0.041 0.000 0.984 348 T HN 0.720 nan 8.240 nan 0.000 0.549 349 A N 3.351 126.184 122.820 0.021 0.000 2.301 349 A HA 0.597 4.919 4.320 0.004 0.000 0.312 349 A C 0.262 177.841 177.584 -0.007 0.000 1.182 349 A CA -0.802 51.267 52.037 0.053 0.000 0.826 349 A CB 0.326 19.360 19.000 0.056 0.000 1.134 349 A HN 0.772 nan 8.150 nan 0.000 0.501 350 I N 2.922 123.493 120.570 0.002 0.000 2.598 350 I HA 0.112 4.284 4.170 0.004 0.000 0.284 350 I C -2.010 174.067 176.117 -0.066 0.000 1.140 350 I CA -1.262 59.946 61.300 -0.154 0.000 1.420 350 I CB 0.406 38.262 38.000 -0.240 0.000 1.387 350 I HN 0.391 nan 8.210 nan 0.000 0.553 351 P HA 0.076 nan 4.420 nan 0.000 0.268 351 P C 0.348 177.630 177.300 -0.031 0.000 1.205 351 P CA -0.093 62.958 63.100 -0.082 0.000 0.771 351 P CB 0.709 32.310 31.700 -0.165 0.000 0.858 352 D N 0.870 121.343 120.400 0.121 0.000 2.133 352 D HA -0.240 4.402 4.640 0.004 0.000 0.192 352 D C 1.710 178.097 176.300 0.145 0.000 1.001 352 D CA 1.526 55.650 54.000 0.205 0.000 0.844 352 D CB -0.435 40.514 40.800 0.249 0.000 0.944 352 D HN 0.607 nan 8.370 nan 0.000 0.447 353 H N -0.951 118.091 119.070 -0.048 0.000 2.456 353 H HA -0.164 4.395 4.556 0.004 0.000 0.296 353 H C 2.097 177.175 175.328 -0.417 0.000 1.079 353 H CA 1.157 56.924 56.048 -0.468 0.000 1.322 353 H CB -1.160 28.366 29.762 -0.392 0.000 1.388 353 H HN 0.336 nan 8.280 nan 0.000 0.538 354 Y N 2.220 122.037 120.300 -0.805 0.000 2.081 354 Y HA -0.263 4.290 4.550 0.004 0.000 0.280 354 Y C 1.936 177.412 175.900 -0.707 0.000 1.163 354 Y CA 2.083 59.701 58.100 -0.804 0.000 1.135 354 Y CB -0.948 36.905 38.460 -1.011 0.000 0.970 354 Y HN 0.038 nan 8.280 nan 0.000 0.498 355 F N 0.127 119.689 119.950 -0.647 0.000 2.171 355 F HA -0.115 4.414 4.527 0.003 0.000 0.300 355 F C 2.643 178.071 175.800 -0.620 0.000 1.090 355 F CA 1.019 58.491 58.000 -0.881 0.000 1.293 355 F CB -1.224 37.260 39.000 -0.861 0.000 1.013 355 F HN 0.179 nan 8.300 nan 0.000 0.486 356 A N 0.438 123.043 122.820 -0.359 0.000 1.873 356 A HA -0.209 4.113 4.320 0.004 0.000 0.218 356 A C 2.132 179.647 177.584 -0.115 0.000 1.193 356 A CA 1.904 53.716 52.037 -0.375 0.000 0.629 356 A CB -1.162 17.136 19.000 -1.170 0.000 0.826 356 A HN 0.334 nan 8.150 nan 0.000 0.447 357 L N 0.038 121.125 121.223 -0.227 0.000 1.948 357 L HA -0.132 4.211 4.340 0.004 0.000 0.212 357 L C 2.420 179.352 176.870 0.103 0.000 1.074 357 L CA 2.321 57.140 54.840 -0.035 0.000 0.753 357 L CB -0.755 41.226 42.059 -0.130 0.000 0.888 357 L HN 0.175 nan 8.230 nan 0.000 0.432 358 V N 0.148 120.009 119.914 -0.088 0.000 2.546 358 V HA -0.295 3.828 4.120 0.004 0.000 0.254 358 V C 2.723 179.094 176.094 0.461 0.000 1.076 358 V CA 1.739 64.133 62.300 0.158 0.000 1.087 358 V CB -1.375 30.312 31.823 -0.226 0.000 0.674 358 V HN 0.777 nan 8.190 nan 0.000 0.470 359 S N -0.349 115.555 115.700 0.340 0.000 2.453 359 S HA -0.145 4.327 4.470 0.004 0.000 0.231 359 S C 1.327 176.051 174.600 0.206 0.000 1.005 359 S CA 0.809 59.312 58.200 0.505 0.000 0.949 359 S CB -0.238 63.313 63.200 0.584 0.000 0.774 359 S HN 0.651 nan 8.310 nan 0.000 0.510 360 R N -1.914 118.680 120.500 0.158 0.000 3.840 360 R HA -0.199 4.143 4.340 0.004 0.000 0.464 360 R C 0.097 176.372 176.300 -0.042 0.000 0.986 360 R CA 1.416 57.502 56.100 -0.023 0.000 1.305 360 R CB -2.527 27.570 30.300 -0.339 0.000 1.950 360 R HN 0.572 nan 8.270 nan 0.000 0.526 361 Y N -0.818 119.567 120.300 0.141 0.000 2.546 361 Y HA 0.126 4.678 4.550 0.003 0.000 0.287 361 Y C 0.686 176.461 175.900 -0.208 0.000 1.158 361 Y CA 0.609 58.710 58.100 0.001 0.000 1.307 361 Y CB 0.351 38.848 38.460 0.063 0.000 1.036 361 Y HN 0.073 nan 8.280 nan 0.000 0.532 362 Y N -1.431 118.980 120.300 0.185 0.000 2.638 362 Y HA 0.717 5.270 4.550 0.004 0.000 0.339 362 Y C -0.247 175.715 175.900 0.105 0.000 1.084 362 Y CA -2.011 56.168 58.100 0.132 0.000 1.068 362 Y CB 1.127 39.642 38.460 0.093 0.000 1.294 362 Y HN -0.271 nan 8.280 nan 0.000 0.480 363 A N 0.305 123.290 122.820 0.276 0.000 2.430 363 A HA 0.706 5.029 4.320 0.004 0.000 0.300 363 A C -2.411 175.312 177.584 0.232 0.000 1.124 363 A CA -0.711 51.455 52.037 0.214 0.000 0.766 363 A CB 1.279 20.367 19.000 0.147 0.000 1.328 363 A HN 0.648 nan 8.150 nan 0.000 0.424 364 Y N 0.898 121.232 120.300 0.057 0.000 2.341 364 Y HA 0.551 5.103 4.550 0.005 0.000 0.337 364 Y C -0.847 175.064 175.900 0.018 0.000 1.014 364 Y CA -1.186 56.926 58.100 0.020 0.000 1.111 364 Y CB 1.473 39.924 38.460 -0.015 0.000 1.194 364 Y HN 0.617 nan 8.280 nan 0.000 0.462 365 D N 8.337 128.438 120.400 -0.499 0.000 2.443 365 D HA 0.341 4.983 4.640 0.004 0.000 0.221 365 D C -2.125 173.649 176.300 -0.877 0.000 1.097 365 D CA -2.607 51.094 54.000 -0.499 0.000 0.865 365 D CB 1.872 42.545 40.800 -0.211 0.000 1.034 365 D HN 0.353 nan 8.370 nan 0.000 0.511 366 P HA -0.094 nan 4.420 nan 0.000 0.218 366 P C 1.530 178.668 177.300 -0.270 0.000 1.148 366 P CA 0.618 63.362 63.100 -0.593 0.000 0.822 366 P CB 0.460 32.006 31.700 -0.257 0.000 0.784 367 I N -0.602 119.841 120.570 -0.213 0.000 2.270 367 I HA -0.146 4.027 4.170 0.004 0.000 0.239 367 I C 1.820 177.881 176.117 -0.094 0.000 1.080 367 I CA 1.647 62.879 61.300 -0.113 0.000 1.383 367 I CB -0.184 37.767 38.000 -0.082 0.000 1.097 367 I HN -0.050 nan 8.210 nan 0.000 0.420 368 S N 0.374 116.012 115.700 -0.104 0.000 2.561 368 S HA -0.015 4.457 4.470 0.004 0.000 0.225 368 S C 0.770 175.341 174.600 -0.048 0.000 0.977 368 S CA -0.064 58.099 58.200 -0.061 0.000 0.926 368 S CB -0.246 62.928 63.200 -0.044 0.000 0.769 368 S HN 0.440 nan 8.310 nan 0.000 0.533 369 K N 1.119 121.470 120.400 -0.081 0.000 3.419 369 K HA -0.144 4.178 4.320 0.004 0.000 0.272 369 K C -0.550 176.074 176.600 0.041 0.000 0.973 369 K CA 0.959 57.255 56.287 0.015 0.000 0.749 369 K CB -1.996 30.524 32.500 0.033 0.000 1.403 369 K HN 0.785 nan 8.250 nan 0.000 0.456 370 E N -0.431 119.789 120.200 0.034 0.000 2.430 370 E HA 0.414 4.766 4.350 0.004 0.000 0.279 370 E C -0.448 176.229 176.600 0.129 0.000 1.003 370 E CA -1.063 55.382 56.400 0.075 0.000 0.801 370 E CB 1.013 30.746 29.700 0.055 0.000 1.313 370 E HN -0.053 nan 8.360 nan 0.000 0.459 371 M N 2.197 121.891 119.600 0.156 0.000 2.063 371 M HA 0.356 4.839 4.480 0.004 0.000 0.348 371 M C -0.793 175.682 176.300 0.291 0.000 1.180 371 M CA -0.607 54.806 55.300 0.188 0.000 1.059 371 M CB 0.153 32.763 32.600 0.017 0.000 1.544 371 M HN 0.360 nan 8.290 nan 0.000 0.447 372 I N 3.162 123.886 120.570 0.257 0.000 2.306 372 I HA 0.320 4.492 4.170 0.004 0.000 0.288 372 I C 0.692 176.948 176.117 0.232 0.000 1.036 372 I CA -0.895 60.534 61.300 0.216 0.000 1.221 372 I CB 0.329 38.398 38.000 0.115 0.000 1.385 372 I HN 0.672 nan 8.210 nan 0.000 0.472 373 A N 7.883 130.831 122.820 0.213 0.000 2.546 373 A HA 0.260 4.582 4.320 0.004 0.000 0.243 373 A C 0.263 177.797 177.584 -0.084 0.000 1.063 373 A CA -0.073 51.881 52.037 -0.138 0.000 0.757 373 A CB -0.001 18.884 19.000 -0.193 0.000 0.991 373 A HN 0.703 nan 8.150 nan 0.000 0.503 374 L N 3.118 124.270 121.223 -0.119 0.000 2.319 374 L HA 0.164 4.506 4.340 0.004 0.000 0.280 374 L C 1.683 178.528 176.870 -0.041 0.000 1.099 374 L CA -0.344 54.471 54.840 -0.042 0.000 0.828 374 L CB 0.976 43.017 42.059 -0.029 0.000 1.150 374 L HN 1.005 nan 8.230 nan 0.000 0.442 375 K N 1.353 121.744 120.400 -0.015 0.000 2.642 375 K HA -0.159 4.164 4.320 0.004 0.000 0.194 375 K C 0.281 176.884 176.600 0.006 0.000 1.039 375 K CA 0.245 56.530 56.287 -0.004 0.000 0.947 375 K CB -0.269 32.234 32.500 0.005 0.000 0.784 375 K HN 0.568 nan 8.250 nan 0.000 0.491 376 D N 2.427 122.832 120.400 0.008 0.000 2.571 376 D HA -0.143 4.499 4.640 0.004 0.000 0.231 376 D C 1.032 177.361 176.300 0.047 0.000 1.133 376 D CA 0.576 54.591 54.000 0.026 0.000 0.862 376 D CB 0.875 41.694 40.800 0.032 0.000 1.179 376 D HN 0.478 nan 8.370 nan 0.000 0.474 377 E N 1.558 121.785 120.200 0.044 0.000 2.035 377 E HA -0.208 4.144 4.350 0.004 0.000 0.204 377 E C 0.303 176.942 176.600 0.066 0.000 1.025 377 E CA 0.954 57.382 56.400 0.047 0.000 0.835 377 E CB -0.811 28.914 29.700 0.041 0.000 0.764 377 E HN 0.407 nan 8.360 nan 0.000 0.457 378 T N 2.607 117.218 114.554 0.096 0.000 2.778 378 T HA -0.034 4.318 4.350 0.004 0.000 0.282 378 T C -0.017 174.759 174.700 0.127 0.000 0.983 378 T CA 0.100 62.274 62.100 0.123 0.000 1.193 378 T CB -0.076 68.900 68.868 0.181 0.000 0.938 378 T HN 0.219 nan 8.240 nan 0.000 0.523 379 N N 5.318 124.046 118.700 0.046 0.000 2.437 379 N HA 0.148 4.890 4.740 0.004 0.000 0.259 379 N C -1.352 174.120 175.510 -0.062 0.000 0.983 379 N CA -2.400 50.642 53.050 -0.014 0.000 0.937 379 N CB 1.897 40.378 38.487 -0.010 0.000 1.122 379 N HN 0.215 nan 8.380 nan 0.000 0.499 380 P HA -0.196 nan 4.420 nan 0.000 0.216 380 P C 1.651 178.966 177.300 0.024 0.000 1.157 380 P CA 1.269 64.231 63.100 -0.230 0.000 0.880 380 P CB 0.529 31.889 31.700 -0.568 0.000 0.791 381 I N 0.183 120.781 120.570 0.046 0.000 2.127 381 I HA -0.226 3.946 4.170 0.004 0.000 0.241 381 I C 2.665 178.876 176.117 0.157 0.000 1.075 381 I CA 1.704 63.096 61.300 0.153 0.000 1.334 381 I CB -0.821 37.252 38.000 0.122 0.000 1.040 381 I HN -0.008 nan 8.210 nan 0.000 0.405 382 E N 0.327 120.541 120.200 0.023 0.000 2.153 382 E HA -0.270 4.082 4.350 0.004 0.000 0.194 382 E C 2.040 178.498 176.600 -0.237 0.000 0.988 382 E CA 1.054 57.383 56.400 -0.119 0.000 0.811 382 E CB -0.087 29.518 29.700 -0.158 0.000 0.746 382 E HN 0.479 nan 8.360 nan 0.000 0.466 383 E N 0.003 120.166 120.200 -0.063 0.000 2.152 383 E HA -0.175 4.177 4.350 0.004 0.000 0.192 383 E C 1.718 178.428 176.600 0.182 0.000 0.983 383 E CA 0.656 57.066 56.400 0.017 0.000 0.818 383 E CB -0.055 29.718 29.700 0.121 0.000 0.758 383 E HN 0.311 nan 8.360 nan 0.000 0.467 384 W N 1.853 123.206 121.300 0.088 0.000 2.358 384 W HA -0.173 4.489 4.660 0.003 0.000 0.303 384 W C 1.814 178.408 176.519 0.125 0.000 1.208 384 W CA 1.648 59.095 57.345 0.169 0.000 1.274 384 W CB -0.262 29.271 29.460 0.121 0.000 1.138 384 W HN 0.063 nan 8.180 nan 0.000 0.515 385 Q N -1.020 118.635 119.800 -0.243 0.000 2.084 385 Q HA -0.261 4.082 4.340 0.004 0.000 0.202 385 Q C 2.048 177.946 176.000 -0.169 0.000 0.978 385 Q CA 2.145 57.685 55.803 -0.437 0.000 0.844 385 Q CB -0.850 27.740 28.738 -0.246 0.000 0.898 385 Q HN 0.566 nan 8.270 nan 0.000 0.426 386 H N 0.057 119.067 119.070 -0.100 0.000 2.387 386 H HA -0.094 4.464 4.556 0.004 0.000 0.299 386 H C 2.088 177.387 175.328 -0.049 0.000 1.090 386 H CA 0.945 56.960 56.048 -0.056 0.000 1.332 386 H CB 0.088 29.846 29.762 -0.007 0.000 1.386 386 H HN 0.205 nan 8.280 nan 0.000 0.516 387 I N 0.455 121.096 120.570 0.118 0.000 2.286 387 I HA -0.194 3.978 4.170 0.004 0.000 0.245 387 I C 2.593 178.736 176.117 0.043 0.000 1.104 387 I CA 0.996 62.369 61.300 0.121 0.000 1.397 387 I CB -0.204 37.961 38.000 0.274 0.000 1.072 387 I HN 0.336 nan 8.210 nan 0.000 0.417 388 E N 0.810 120.923 120.200 -0.145 0.000 2.153 388 E HA -0.255 4.097 4.350 0.004 0.000 0.194 388 E C 2.138 178.664 176.600 -0.123 0.000 0.988 388 E CA 1.091 57.361 56.400 -0.216 0.000 0.811 388 E CB 0.179 29.468 29.700 -0.684 0.000 0.746 388 E HN 0.419 nan 8.360 nan 0.000 0.466 389 Q N 0.566 120.298 119.800 -0.113 0.000 2.050 389 Q HA -0.127 4.215 4.340 0.004 0.000 0.202 389 Q C 1.114 177.096 176.000 -0.030 0.000 0.980 389 Q CA 0.401 56.164 55.803 -0.067 0.000 0.840 389 Q CB -0.983 27.726 28.738 -0.049 0.000 0.898 389 Q HN 0.270 nan 8.270 nan 0.000 0.424 390 L N 2.888 124.104 121.223 -0.012 0.000 2.737 390 L HA -0.092 4.251 4.340 0.004 0.000 0.275 390 L C 0.251 177.130 176.870 0.016 0.000 1.179 390 L CA 0.695 55.538 54.840 0.004 0.000 0.970 390 L CB -0.188 41.884 42.059 0.021 0.000 1.268 390 L HN 0.141 nan 8.230 nan 0.000 0.485 391 K N 3.170 123.576 120.400 0.009 0.000 2.312 391 K HA 0.877 5.199 4.320 0.004 0.000 0.236 391 K C 0.912 177.521 176.600 0.014 0.000 1.079 391 K CA -0.554 55.742 56.287 0.016 0.000 0.900 391 K CB 0.627 33.132 32.500 0.008 0.000 1.297 391 K HN 0.492 nan 8.250 nan 0.000 0.498 392 G N 0.162 108.971 108.800 0.016 0.000 2.826 392 G HA2 -0.357 3.605 3.960 0.004 0.000 0.235 392 G HA3 -0.357 3.605 3.960 0.004 0.000 0.235 392 G C 0.101 175.009 174.900 0.013 0.000 1.159 392 G CA 0.833 45.941 45.100 0.012 0.000 0.756 392 G HN 0.601 nan 8.290 nan 0.000 0.525 393 S N 1.858 117.566 115.700 0.013 0.000 2.898 393 S HA 0.443 4.915 4.470 0.004 0.000 0.324 393 S C 1.040 175.652 174.600 0.020 0.000 1.171 393 S CA 0.653 58.859 58.200 0.011 0.000 1.288 393 S CB 0.732 63.938 63.200 0.009 0.000 1.490 393 S HN 1.415 nan 8.310 nan 0.000 0.570 394 A N 2.324 125.154 122.820 0.016 0.000 2.579 394 A HA 0.186 4.508 4.320 0.004 0.000 0.273 394 A C 1.393 178.983 177.584 0.010 0.000 1.363 394 A CA -0.410 51.641 52.037 0.024 0.000 0.953 394 A CB -0.323 18.691 19.000 0.023 0.000 1.034 394 A HN 0.757 nan 8.150 nan 0.000 0.536 395 E N 0.089 120.286 120.200 -0.004 0.000 2.510 395 E HA -0.125 4.227 4.350 0.004 0.000 0.202 395 E C 1.740 178.308 176.600 -0.055 0.000 1.072 395 E CA 0.711 57.090 56.400 -0.036 0.000 0.883 395 E CB -0.150 29.520 29.700 -0.050 0.000 0.818 395 E HN 0.651 nan 8.360 nan 0.000 0.548 396 G N 0.711 109.513 108.800 0.003 0.000 2.404 396 G HA2 -0.298 3.664 3.960 0.004 0.000 0.215 396 G HA3 -0.298 3.664 3.960 0.004 0.000 0.215 396 G C 1.634 176.565 174.900 0.052 0.000 1.174 396 G CA 0.926 46.056 45.100 0.050 0.000 0.780 396 G HN 0.419 nan 8.290 nan 0.000 0.537 397 S N 0.341 116.070 115.700 0.048 0.000 2.507 397 S HA 0.059 4.531 4.470 0.004 0.000 0.235 397 S C 2.092 176.689 174.600 -0.004 0.000 0.988 397 S CA 0.864 59.091 58.200 0.045 0.000 0.944 397 S CB -0.225 62.994 63.200 0.033 0.000 0.762 397 S HN 0.405 nan 8.310 nan 0.000 0.526 398 I N 0.457 120.997 120.570 -0.051 0.000 3.035 398 I HA 0.174 4.347 4.170 0.004 0.000 0.271 398 I C 2.783 178.813 176.117 -0.146 0.000 1.190 398 I CA 0.324 61.576 61.300 -0.079 0.000 1.472 398 I CB -0.138 37.817 38.000 -0.074 0.000 1.116 398 I HN 0.212 nan 8.210 nan 0.000 0.443 399 R N 0.866 121.204 120.500 -0.269 0.000 2.127 399 R HA -0.028 4.315 4.340 0.004 0.000 0.217 399 R C 0.166 176.122 176.300 -0.572 0.000 1.074 399 R CA 0.921 56.710 56.100 -0.518 0.000 0.991 399 R CB 0.287 30.077 30.300 -0.850 0.000 0.895 399 R HN 0.296 nan 8.270 nan 0.000 0.450 400 Y N 0.481 120.771 120.300 -0.017 0.000 2.553 400 Y HA 0.323 4.875 4.550 0.004 0.000 0.369 400 Y C -1.760 174.158 175.900 0.029 0.000 0.964 400 Y CA -2.303 55.814 58.100 0.028 0.000 1.156 400 Y CB 1.308 39.781 38.460 0.023 0.000 1.218 400 Y HN 0.105 nan 8.280 nan 0.000 0.630 401 P HA -0.301 nan 4.420 nan 0.000 0.215 401 P C 1.509 178.761 177.300 -0.079 0.000 1.157 401 P CA 2.104 65.197 63.100 -0.012 0.000 0.874 401 P CB 0.352 32.024 31.700 -0.047 0.000 0.790 402 A N -1.443 121.275 122.820 -0.170 0.000 2.070 402 A HA -0.121 4.201 4.320 0.004 0.000 0.220 402 A C 1.689 178.848 177.584 -0.708 0.000 1.159 402 A CA 1.115 52.876 52.037 -0.461 0.000 0.656 402 A CB -1.613 17.012 19.000 -0.624 0.000 0.800 402 A HN 0.294 nan 8.150 nan 0.000 0.453 403 W N -0.851 120.354 121.300 -0.158 0.000 3.220 403 W HA 0.288 4.951 4.660 0.004 0.000 0.328 403 W C 0.537 176.969 176.519 -0.146 0.000 1.205 403 W CA -0.537 56.684 57.345 -0.207 0.000 1.773 403 W CB -0.187 29.105 29.460 -0.279 0.000 1.086 403 W HN 0.217 nan 8.180 nan 0.000 0.622 404 N N 0.866 119.592 118.700 0.042 0.000 2.454 404 N HA 0.280 5.022 4.740 0.004 0.000 0.260 404 N C 1.241 176.748 175.510 -0.005 0.000 1.218 404 N CA 2.065 55.135 53.050 0.033 0.000 0.904 404 N CB 0.689 39.186 38.487 0.015 0.000 1.065 404 N HN 0.258 nan 8.380 nan 0.000 0.462 405 G N 2.804 111.614 108.800 0.017 0.000 2.225 405 G HA2 -0.242 3.720 3.960 0.004 0.000 0.254 405 G HA3 -0.242 3.720 3.960 0.004 0.000 0.254 405 G C 0.692 175.602 174.900 0.016 0.000 0.988 405 G CA 0.478 45.587 45.100 0.014 0.000 0.625 405 G HN 0.492 nan 8.290 nan 0.000 0.527 406 I N 0.421 120.992 120.570 0.001 0.000 2.962 406 I HA 0.372 4.544 4.170 0.004 0.000 0.246 406 I C 1.629 177.789 176.117 0.072 0.000 1.091 406 I CA 0.332 61.631 61.300 -0.001 0.000 1.469 406 I CB -0.768 37.165 38.000 -0.113 0.000 1.324 406 I HN 0.111 nan 8.210 nan 0.000 0.461 407 I N 1.676 122.291 120.570 0.074 0.000 2.371 407 I HA 0.043 4.215 4.170 0.004 0.000 0.290 407 I C 0.957 177.094 176.117 0.033 0.000 1.028 407 I CA -0.171 61.142 61.300 0.021 0.000 1.345 407 I CB 1.183 39.058 38.000 -0.208 0.000 1.407 407 I HN 0.127 nan 8.210 nan 0.000 0.501 408 S N 4.959 120.702 115.700 0.071 0.000 2.817 408 S HA -0.186 4.286 4.470 0.004 0.000 0.333 408 S C 1.135 175.771 174.600 0.061 0.000 1.227 408 S CA 0.365 58.609 58.200 0.074 0.000 1.027 408 S CB 0.455 63.711 63.200 0.094 0.000 0.732 408 S HN 0.779 nan 8.310 nan 0.000 0.499 409 Q N 2.877 122.716 119.800 0.065 0.000 2.119 409 Q HA -0.159 4.184 4.340 0.004 0.000 0.201 409 Q C 1.976 178.031 176.000 0.091 0.000 0.972 409 Q CA 1.833 57.679 55.803 0.072 0.000 0.847 409 Q CB -0.241 28.535 28.738 0.064 0.000 0.903 409 Q HN 0.961 nan 8.270 nan 0.000 0.433 410 E N -0.568 119.686 120.200 0.092 0.000 2.118 410 E HA -0.194 4.158 4.350 0.004 0.000 0.195 410 E C 1.802 178.493 176.600 0.151 0.000 0.992 410 E CA 1.458 57.926 56.400 0.114 0.000 0.804 410 E CB 0.146 29.903 29.700 0.094 0.000 0.741 410 E HN 0.309 nan 8.360 nan 0.000 0.458 411 V N 1.015 121.004 119.914 0.125 0.000 2.283 411 V HA -0.229 3.893 4.120 0.004 0.000 0.243 411 V C 2.438 178.609 176.094 0.128 0.000 1.039 411 V CA 1.291 63.676 62.300 0.142 0.000 1.016 411 V CB -0.389 31.485 31.823 0.085 0.000 0.650 411 V HN 0.322 nan 8.190 nan 0.000 0.449 412 L N -0.055 121.205 121.223 0.063 0.000 2.079 412 L HA -0.215 4.127 4.340 0.004 0.000 0.210 412 L C 2.354 179.348 176.870 0.207 0.000 1.081 412 L CA 1.584 56.487 54.840 0.105 0.000 0.752 412 L CB -0.748 41.399 42.059 0.147 0.000 0.896 412 L HN 0.383 nan 8.230 nan 0.000 0.433 413 D N -0.974 119.530 120.400 0.174 0.000 2.117 413 D HA -0.216 4.427 4.640 0.004 0.000 0.198 413 D C 1.890 178.309 176.300 0.198 0.000 0.982 413 D CA 1.184 55.282 54.000 0.163 0.000 0.828 413 D CB -0.227 40.657 40.800 0.140 0.000 0.967 413 D HN 0.305 nan 8.370 nan 0.000 0.464 414 Y N 1.672 122.055 120.300 0.138 0.000 2.097 414 Y HA -0.223 4.329 4.550 0.003 0.000 0.282 414 Y C 2.199 178.215 175.900 0.193 0.000 1.152 414 Y CA 1.180 59.385 58.100 0.174 0.000 1.136 414 Y CB -0.689 37.871 38.460 0.168 0.000 0.975 414 Y HN -0.086 nan 8.280 nan 0.000 0.498 415 L N -0.055 121.134 121.223 -0.056 0.000 1.989 415 L HA -0.206 4.136 4.340 0.004 0.000 0.211 415 L C 2.813 179.709 176.870 0.043 0.000 1.071 415 L CA 2.361 57.123 54.840 -0.129 0.000 0.749 415 L CB -1.601 40.430 42.059 -0.046 0.000 0.890 415 L HN 0.431 nan 8.230 nan 0.000 0.431 416 S N -1.281 114.530 115.700 0.184 0.000 2.368 416 S HA -0.272 4.201 4.470 0.004 0.000 0.226 416 S C 2.107 176.730 174.600 0.038 0.000 1.044 416 S CA 1.993 60.260 58.200 0.112 0.000 1.062 416 S CB -0.526 62.710 63.200 0.061 0.000 0.931 416 S HN 0.692 nan 8.310 nan 0.000 0.440 417 S N 0.160 115.881 115.700 0.035 0.000 2.354 417 S HA -0.153 4.319 4.470 0.004 0.000 0.219 417 S C 1.532 176.142 174.600 0.016 0.000 1.035 417 S CA 1.592 59.808 58.200 0.026 0.000 1.037 417 S CB -1.034 62.205 63.200 0.065 0.000 0.956 417 S HN 0.720 nan 8.310 nan 0.000 0.428 418 Y N 2.333 122.532 120.300 -0.169 0.000 2.096 418 Y HA -0.282 4.270 4.550 0.004 0.000 0.278 418 Y C 2.026 177.887 175.900 -0.064 0.000 1.192 418 Y CA 1.658 59.667 58.100 -0.152 0.000 1.143 418 Y CB -0.396 37.854 38.460 -0.349 0.000 0.963 418 Y HN 0.142 nan 8.280 nan 0.000 0.505 419 I N 0.757 121.394 120.570 0.112 0.000 2.113 419 I HA -0.337 3.836 4.170 0.004 0.000 0.238 419 I C 2.082 178.169 176.117 -0.050 0.000 1.070 419 I CA 1.619 62.948 61.300 0.049 0.000 1.332 419 I CB -1.560 36.496 38.000 0.094 0.000 1.044 419 I HN 0.401 nan 8.210 nan 0.000 0.402 420 N N 0.737 119.413 118.700 -0.041 0.000 2.084 420 N HA -0.197 4.546 4.740 0.004 0.000 0.190 420 N C 1.791 177.261 175.510 -0.066 0.000 1.030 420 N CA 0.728 53.746 53.050 -0.052 0.000 0.849 420 N CB -0.481 37.980 38.487 -0.043 0.000 1.012 420 N HN 0.252 nan 8.380 nan 0.000 0.423 421 R N 1.852 122.306 120.500 -0.077 0.000 2.395 421 R HA 0.021 4.364 4.340 0.004 0.000 0.202 421 R C -0.063 176.161 176.300 -0.127 0.000 1.088 421 R CA 0.421 56.472 56.100 -0.082 0.000 1.090 421 R CB -0.110 30.154 30.300 -0.059 0.000 0.876 421 R HN 0.294 nan 8.270 nan 0.000 0.477 422 R N 0.000 120.415 120.500 -0.142 0.000 2.786 422 R HA 0.000 4.342 4.340 0.004 0.000 0.208 422 R CA 0.000 56.015 56.100 -0.141 0.000 0.921 422 R CB 0.000 30.159 30.300 -0.235 0.000 0.687 422 R HN 0.000 nan 8.270 nan 0.000 0.535