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 3jsx_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.637 174.900 -0.438 0.000 0.946 2 G CA 0.000 44.877 45.100 -0.371 0.000 0.502 3 R N 0.140 120.192 120.500 -0.747 0.000 2.523 3 R HA 0.832 5.170 4.340 -0.002 0.000 0.229 3 R C 0.149 176.296 176.300 -0.255 0.000 1.265 3 R CA -0.636 55.051 56.100 -0.688 0.000 1.081 3 R CB 0.930 30.500 30.300 -1.217 0.000 1.540 3 R HN 0.287 nan 8.270 nan 0.000 0.560 4 R N -0.277 120.266 120.500 0.071 0.000 2.502 4 R HA 0.516 4.854 4.340 -0.002 0.000 0.300 4 R C -1.404 175.119 176.300 0.371 0.000 0.984 4 R CA -0.645 55.603 56.100 0.248 0.000 0.882 4 R CB 2.228 32.590 30.300 0.103 0.000 1.180 4 R HN 0.594 nan 8.270 nan 0.000 0.444 5 A N 3.052 126.043 122.820 0.285 0.000 2.337 5 A HA 0.662 4.981 4.320 -0.002 0.000 0.329 5 A C -1.266 176.309 177.584 -0.016 0.000 1.146 5 A CA -0.640 51.416 52.037 0.031 0.000 0.800 5 A CB 1.216 20.058 19.000 -0.263 0.000 1.220 5 A HN 0.521 nan 8.150 nan 0.000 0.472 6 L N 3.032 124.215 121.223 -0.067 0.000 2.343 6 L HA 0.639 4.978 4.340 -0.002 0.000 0.278 6 L C -1.141 175.607 176.870 -0.203 0.000 0.996 6 L CA -0.243 54.540 54.840 -0.095 0.000 0.831 6 L CB 0.975 43.007 42.059 -0.046 0.000 1.232 6 L HN 0.561 nan 8.230 nan 0.000 0.413 7 I N 6.170 126.625 120.570 -0.192 0.000 2.307 7 I HA 0.313 4.482 4.170 -0.002 0.000 0.289 7 I C -0.479 175.471 176.117 -0.279 0.000 1.021 7 I CA -0.803 60.359 61.300 -0.230 0.000 1.224 7 I CB 1.454 39.355 38.000 -0.166 0.000 1.376 7 I HN 0.244 nan 8.210 nan 0.000 0.470 8 V N 7.272 126.935 119.914 -0.418 0.000 2.353 8 V HA 0.198 4.317 4.120 -0.002 0.000 0.264 8 V C 0.165 176.102 176.094 -0.261 0.000 1.049 8 V CA -0.409 61.609 62.300 -0.469 0.000 0.896 8 V CB 1.129 32.460 31.823 -0.820 0.000 1.025 8 V HN 0.422 nan 8.190 nan 0.000 0.475 9 L N 5.026 126.140 121.223 -0.181 0.000 2.439 9 L HA 0.831 5.169 4.340 -0.002 0.000 0.259 9 L C 0.440 177.302 176.870 -0.014 0.000 1.129 9 L CA -0.027 54.781 54.840 -0.054 0.000 0.803 9 L CB 1.544 43.590 42.059 -0.021 0.000 1.161 9 L HN 0.666 nan 8.230 nan 0.000 0.462 10 A N 3.087 125.975 122.820 0.113 0.000 3.422 10 A HA 0.449 4.768 4.320 -0.002 0.000 0.271 10 A C -1.135 176.604 177.584 0.258 0.000 1.104 10 A CA -0.374 51.770 52.037 0.178 0.000 0.899 10 A CB -0.554 18.496 19.000 0.083 0.000 1.309 10 A HN 0.720 nan 8.150 nan 0.000 0.580 11 H N 0.607 119.765 119.070 0.146 0.000 3.042 11 H HA 0.312 4.866 4.556 -0.002 0.000 0.345 11 H C 0.983 176.107 175.328 -0.339 0.000 1.052 11 H CA 0.270 56.277 56.048 -0.069 0.000 1.311 11 H CB 2.430 32.190 29.762 -0.004 0.000 1.810 11 H HN 0.453 nan 8.280 nan 0.000 0.505 12 S N 2.660 117.956 115.700 -0.673 0.000 2.423 12 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 12 S C 0.325 174.825 174.600 -0.166 0.000 1.014 12 S CA 0.539 58.269 58.200 -0.782 0.000 0.965 12 S CB 0.238 62.858 63.200 -0.966 0.000 0.785 12 S HN 0.469 nan 8.310 nan 0.000 0.495 13 E N 1.204 121.421 120.200 0.029 0.000 2.156 13 E HA 0.370 4.719 4.350 -0.002 0.000 0.279 13 E C 0.347 176.783 176.600 -0.273 0.000 0.965 13 E CA -0.385 55.949 56.400 -0.111 0.000 0.789 13 E CB 1.169 30.826 29.700 -0.071 0.000 1.098 13 E HN 0.348 nan 8.360 nan 0.000 0.397 14 R N 0.714 120.956 120.500 -0.431 0.000 2.237 14 R HA -0.056 4.283 4.340 -0.002 0.000 0.219 14 R C 1.795 177.812 176.300 -0.472 0.000 1.080 14 R CA 0.900 56.461 56.100 -0.898 0.000 0.995 14 R CB 0.026 29.810 30.300 -0.861 0.000 0.875 14 R HN 0.373 nan 8.270 nan 0.000 0.462 15 T N 0.866 115.258 114.554 -0.270 0.000 2.821 15 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 15 T C 0.874 175.499 174.700 -0.126 0.000 1.046 15 T CA 1.103 63.113 62.100 -0.152 0.000 1.139 15 T CB -0.128 68.677 68.868 -0.106 0.000 0.871 15 T HN 0.418 nan 8.240 nan 0.000 0.454 16 S N 0.777 116.337 115.700 -0.234 0.000 2.558 16 S HA 0.047 4.516 4.470 -0.002 0.000 0.288 16 S C 0.907 175.441 174.600 -0.110 0.000 1.318 16 S CA -0.573 57.446 58.200 -0.302 0.000 1.056 16 S CB 0.010 62.562 63.200 -1.080 0.000 0.853 16 S HN 0.292 nan 8.310 nan 0.000 0.505 17 F N 3.192 123.052 119.950 -0.151 0.000 2.147 17 F HA -0.231 4.296 4.527 -0.001 0.000 0.301 17 F C 2.172 177.901 175.800 -0.119 0.000 1.084 17 F CA 2.162 60.100 58.000 -0.103 0.000 1.268 17 F CB -0.591 38.358 39.000 -0.085 0.000 1.009 17 F HN 0.715 nan 8.300 nan 0.000 0.486 18 N N -0.845 117.795 118.700 -0.099 0.000 2.104 18 N HA -0.283 4.456 4.740 -0.002 0.000 0.190 18 N C 1.914 177.316 175.510 -0.180 0.000 1.024 18 N CA 1.738 54.709 53.050 -0.131 0.000 0.853 18 N CB -0.728 37.786 38.487 0.045 0.000 1.008 18 N HN 0.442 nan 8.380 nan 0.000 0.424 19 Y N 1.617 121.750 120.300 -0.278 0.000 2.181 19 Y HA -0.140 4.408 4.550 -0.002 0.000 0.288 19 Y C 2.380 178.152 175.900 -0.212 0.000 1.146 19 Y CA 1.561 59.537 58.100 -0.206 0.000 1.164 19 Y CB -0.387 37.958 38.460 -0.193 0.000 0.982 19 Y HN 0.067 nan 8.280 nan 0.000 0.515 20 A N -0.090 122.634 122.820 -0.160 0.000 1.883 20 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 20 A C 2.234 179.601 177.584 -0.362 0.000 1.186 20 A CA 2.167 54.045 52.037 -0.266 0.000 0.624 20 A CB -0.898 17.880 19.000 -0.370 0.000 0.822 20 A HN 0.558 nan 8.150 nan 0.000 0.444 21 M N 0.290 119.588 119.600 -0.504 0.000 2.080 21 M HA -0.189 4.289 4.480 -0.002 0.000 0.260 21 M C 2.038 178.241 176.300 -0.161 0.000 1.068 21 M CA 2.484 57.536 55.300 -0.414 0.000 1.109 21 M CB -0.374 31.896 32.600 -0.551 0.000 1.342 21 M HN 0.552 nan 8.290 nan 0.000 0.405 22 K N -1.016 119.244 120.400 -0.235 0.000 2.062 22 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 22 K C 1.849 178.319 176.600 -0.215 0.000 1.051 22 K CA 1.779 57.953 56.287 -0.188 0.000 0.941 22 K CB -0.715 31.631 32.500 -0.256 0.000 0.719 22 K HN 0.202 nan 8.250 nan 0.000 0.440 23 E N 0.797 120.796 120.200 -0.336 0.000 2.085 23 E HA -0.116 4.232 4.350 -0.002 0.000 0.194 23 E C 1.940 178.460 176.600 -0.133 0.000 0.994 23 E CA 1.753 58.004 56.400 -0.249 0.000 0.801 23 E CB -0.527 29.027 29.700 -0.244 0.000 0.743 23 E HN 0.465 nan 8.360 nan 0.000 0.453 24 A N 0.559 123.323 122.820 -0.094 0.000 1.902 24 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 24 A C 2.417 179.963 177.584 -0.063 0.000 1.181 24 A CA 2.073 54.088 52.037 -0.037 0.000 0.623 24 A CB -1.011 18.012 19.000 0.040 0.000 0.818 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 A N -0.212 122.616 122.820 0.013 0.000 1.917 25 A HA 0.080 4.398 4.320 -0.002 0.000 0.219 25 A C 2.468 179.929 177.584 -0.205 0.000 1.182 25 A CA 2.388 54.359 52.037 -0.110 0.000 0.633 25 A CB -0.924 18.170 19.000 0.155 0.000 0.819 25 A HN 1.093 nan 8.150 nan 0.000 0.448 26 A N -0.723 122.009 122.820 -0.146 0.000 1.970 26 A HA 0.366 4.685 4.320 -0.002 0.000 0.216 26 A C 2.453 179.969 177.584 -0.113 0.000 1.170 26 A CA 1.546 53.500 52.037 -0.139 0.000 0.645 26 A CB -0.852 18.077 19.000 -0.118 0.000 0.816 26 A HN 0.955 nan 8.150 nan 0.000 0.447 27 A N 0.362 123.121 122.820 -0.102 0.000 1.858 27 A HA 0.131 4.450 4.320 -0.002 0.000 0.216 27 A C 2.538 180.073 177.584 -0.083 0.000 1.190 27 A CA 2.257 54.249 52.037 -0.075 0.000 0.617 27 A CB -1.240 17.723 19.000 -0.063 0.000 0.827 27 A HN 1.053 nan 8.150 nan 0.000 0.443 28 A N -0.575 122.169 122.820 -0.126 0.000 1.873 28 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 28 A C 2.044 179.558 177.584 -0.117 0.000 1.193 28 A CA 1.981 53.934 52.037 -0.140 0.000 0.629 28 A CB -0.784 18.074 19.000 -0.236 0.000 0.826 28 A HN 0.424 nan 8.150 nan 0.000 0.447 29 L N -0.137 120.971 121.223 -0.192 0.000 2.043 29 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 29 L C 2.430 179.344 176.870 0.074 0.000 1.075 29 L CA 2.300 57.033 54.840 -0.179 0.000 0.752 29 L CB -0.847 40.992 42.059 -0.367 0.000 0.891 29 L HN 0.433 nan 8.230 nan 0.000 0.432 30 K N -0.808 119.605 120.400 0.022 0.000 2.057 30 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 30 K C 2.072 178.702 176.600 0.050 0.000 1.050 30 K CA 1.140 57.458 56.287 0.053 0.000 0.935 30 K CB -0.173 32.334 32.500 0.012 0.000 0.715 30 K HN 0.138 nan 8.250 nan 0.000 0.439 31 K N 0.913 121.327 120.400 0.024 0.000 2.360 31 K HA -0.088 4.231 4.320 -0.002 0.000 0.201 31 K C 1.171 177.792 176.600 0.035 0.000 1.046 31 K CA 0.964 57.261 56.287 0.018 0.000 0.945 31 K CB 0.308 32.809 32.500 0.000 0.000 0.750 31 K HN -0.167 nan 8.250 nan 0.000 0.464 32 K N -0.601 119.849 120.400 0.082 0.000 2.410 32 K HA 0.127 4.445 4.320 -0.002 0.000 0.200 32 K C 0.555 177.196 176.600 0.068 0.000 1.023 32 K CA 0.549 56.895 56.287 0.099 0.000 1.149 32 K CB 0.790 33.398 32.500 0.181 0.000 0.859 32 K HN 0.352 nan 8.250 nan 0.000 0.514 33 G N 0.644 109.484 108.800 0.067 0.000 2.179 33 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.260 33 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.260 33 G C -0.168 174.728 174.900 -0.006 0.000 0.977 33 G CA -0.014 45.086 45.100 0.000 0.000 0.641 33 G HN 0.222 nan 8.290 nan 0.000 0.533 34 W N 1.759 123.014 121.300 -0.075 0.000 2.170 34 W HA 0.467 5.126 4.660 -0.002 0.000 0.342 34 W C 1.092 177.570 176.519 -0.067 0.000 1.294 34 W CA 0.388 57.684 57.345 -0.082 0.000 1.246 34 W CB 0.435 29.844 29.460 -0.086 0.000 1.156 34 W HN 0.487 nan 8.180 nan 0.000 0.572 35 E N 0.808 121.113 120.200 0.175 0.000 2.249 35 E HA 0.551 4.900 4.350 -0.002 0.000 0.280 35 E C -1.323 175.354 176.600 0.128 0.000 1.016 35 E CA -0.750 55.714 56.400 0.106 0.000 0.830 35 E CB 1.311 31.042 29.700 0.053 0.000 1.081 35 E HN 0.171 nan 8.360 nan 0.000 0.395 36 V N 3.763 123.717 119.914 0.067 0.000 2.588 36 V HA 0.395 4.514 4.120 -0.002 0.000 0.304 36 V C -0.412 175.686 176.094 0.006 0.000 1.042 36 V CA -0.867 61.447 62.300 0.024 0.000 0.877 36 V CB 1.728 33.536 31.823 -0.024 0.000 0.996 36 V HN 0.665 nan 8.190 nan 0.000 0.425 37 V N 3.749 123.661 119.914 -0.003 0.000 2.864 37 V HA 0.602 4.721 4.120 -0.002 0.000 0.314 37 V C -0.467 175.604 176.094 -0.039 0.000 1.073 37 V CA -0.712 61.586 62.300 -0.005 0.000 0.956 37 V CB 2.304 34.141 31.823 0.024 0.000 1.023 37 V HN 0.985 nan 8.190 nan 0.000 0.435 38 E N 0.982 121.158 120.200 -0.039 0.000 2.256 38 E HA 0.602 4.950 4.350 -0.002 0.000 0.267 38 E C -1.250 175.313 176.600 -0.062 0.000 0.892 38 E CA -0.625 55.731 56.400 -0.074 0.000 0.775 38 E CB 2.152 31.806 29.700 -0.076 0.000 1.207 38 E HN 0.527 nan 8.360 nan 0.000 0.420 39 S N 1.816 117.443 115.700 -0.122 0.000 2.516 39 S HA 0.111 4.579 4.470 -0.002 0.000 0.268 39 S C -1.022 173.482 174.600 -0.160 0.000 1.251 39 S CA -0.646 57.475 58.200 -0.132 0.000 1.153 39 S CB 0.262 63.351 63.200 -0.185 0.000 1.009 39 S HN 0.419 nan 8.310 nan 0.000 0.479 40 D N 3.896 124.260 120.400 -0.059 0.000 2.453 40 D HA 0.193 4.832 4.640 -0.002 0.000 0.223 40 D C 1.204 177.522 176.300 0.030 0.000 1.183 40 D CA -0.287 53.715 54.000 0.004 0.000 0.933 40 D CB 0.248 41.093 40.800 0.075 0.000 1.038 40 D HN 0.382 nan 8.370 nan 0.000 0.513 41 L N 3.007 124.214 121.223 -0.027 0.000 1.971 41 L HA -0.266 4.073 4.340 -0.002 0.000 0.215 41 L C 1.797 178.725 176.870 0.096 0.000 1.072 41 L CA 1.255 56.069 54.840 -0.044 0.000 0.758 41 L CB -0.625 41.337 42.059 -0.162 0.000 0.889 41 L HN 0.457 nan 8.230 nan 0.000 0.433 42 Y N 0.053 120.395 120.300 0.069 0.000 2.114 42 Y HA -0.301 4.248 4.550 -0.001 0.000 0.282 42 Y C 2.617 178.570 175.900 0.087 0.000 1.165 42 Y CA 1.511 59.664 58.100 0.089 0.000 1.148 42 Y CB -0.482 38.026 38.460 0.080 0.000 0.972 42 Y HN 0.180 nan 8.280 nan 0.000 0.504 43 A N -0.893 122.071 122.820 0.240 0.000 2.216 43 A HA -0.122 4.197 4.320 -0.002 0.000 0.214 43 A C 1.944 179.605 177.584 0.130 0.000 1.160 43 A CA 1.172 53.306 52.037 0.161 0.000 0.725 43 A CB -0.623 18.461 19.000 0.140 0.000 0.784 43 A HN 0.515 nan 8.150 nan 0.000 0.472 44 M N -1.624 118.059 119.600 0.139 0.000 2.371 44 M HA 0.091 4.570 4.480 -0.002 0.000 0.246 44 M C 0.681 177.075 176.300 0.157 0.000 1.103 44 M CA 0.085 55.471 55.300 0.142 0.000 1.010 44 M CB 0.145 32.836 32.600 0.152 0.000 1.457 44 M HN 0.487 nan 8.290 nan 0.000 0.486 45 N N 0.779 119.557 118.700 0.131 0.000 2.725 45 N HA -0.244 4.495 4.740 -0.002 0.000 0.249 45 N C -0.591 174.984 175.510 0.107 0.000 1.103 45 N CA 0.185 53.291 53.050 0.093 0.000 0.707 45 N CB -1.414 37.115 38.487 0.070 0.000 1.043 45 N HN 0.329 nan 8.380 nan 0.000 0.553 46 F N 1.144 121.085 119.950 -0.015 0.000 2.572 46 F HA 0.244 4.769 4.527 -0.002 0.000 0.370 46 F C 0.846 176.631 175.800 -0.026 0.000 1.103 46 F CA -0.337 57.664 58.000 0.001 0.000 1.286 46 F CB 0.286 39.303 39.000 0.027 0.000 1.105 46 F HN 0.254 nan 8.300 nan 0.000 0.583 47 N N 7.118 125.354 118.700 -0.774 0.000 2.419 47 N HA 0.356 5.095 4.740 -0.002 0.000 0.264 47 N C -2.387 172.545 175.510 -0.963 0.000 1.031 47 N CA -2.167 50.490 53.050 -0.654 0.000 0.951 47 N CB 1.187 39.419 38.487 -0.426 0.000 1.101 47 N HN 0.257 nan 8.380 nan 0.000 0.488 48 P HA 0.272 nan 4.420 nan 0.000 0.272 48 P C -0.506 176.712 177.300 -0.136 0.000 1.408 48 P CA 0.201 63.178 63.100 -0.204 0.000 0.996 48 P CB 0.185 31.875 31.700 -0.016 0.000 1.481 49 I N 1.932 122.396 120.570 -0.177 0.000 2.355 49 I HA 0.267 4.436 4.170 -0.002 0.000 0.288 49 I C 0.811 176.861 176.117 -0.112 0.000 0.999 49 I CA -1.466 59.762 61.300 -0.120 0.000 1.163 49 I CB 1.509 39.449 38.000 -0.100 0.000 1.316 49 I HN -0.166 nan 8.210 nan 0.000 0.454 50 I N 4.688 125.173 120.570 -0.142 0.000 2.618 50 I HA 0.413 4.582 4.170 -0.002 0.000 0.284 50 I C 0.434 176.523 176.117 -0.046 0.000 1.146 50 I CA 0.590 61.779 61.300 -0.186 0.000 1.425 50 I CB 0.470 38.059 38.000 -0.684 0.000 1.383 50 I HN 0.682 nan 8.210 nan 0.000 0.562 51 S N 4.262 120.056 115.700 0.157 0.000 2.661 51 S HA 0.419 4.887 4.470 -0.002 0.000 0.268 51 S C 0.628 175.321 174.600 0.154 0.000 1.162 51 S CA -0.952 57.338 58.200 0.149 0.000 0.817 51 S CB 1.393 64.590 63.200 -0.004 0.000 1.141 51 S HN 0.843 nan 8.310 nan 0.000 0.477 52 R N 0.669 121.009 120.500 -0.266 0.000 2.193 52 R HA 0.027 4.366 4.340 -0.002 0.000 0.229 52 R C 1.113 177.326 176.300 -0.145 0.000 1.110 52 R CA 1.222 57.028 56.100 -0.491 0.000 0.988 52 R CB -0.754 28.966 30.300 -0.968 0.000 0.871 52 R HN 0.603 nan 8.270 nan 0.000 0.458 53 K N 0.943 121.286 120.400 -0.095 0.000 2.574 53 K HA -0.062 4.257 4.320 -0.002 0.000 0.193 53 K C 0.544 177.146 176.600 0.003 0.000 1.035 53 K CA 0.892 57.149 56.287 -0.050 0.000 0.982 53 K CB 0.115 32.582 32.500 -0.055 0.000 0.795 53 K HN 0.149 nan 8.250 nan 0.000 0.491 54 D N 0.256 120.695 120.400 0.065 0.000 2.349 54 D HA 0.036 4.674 4.640 -0.002 0.000 0.224 54 D C -0.131 176.212 176.300 0.072 0.000 1.029 54 D CA 0.638 54.698 54.000 0.101 0.000 0.879 54 D CB 0.233 41.172 40.800 0.232 0.000 0.906 54 D HN 0.183 nan 8.370 nan 0.000 0.528 55 I N 0.390 120.987 120.570 0.045 0.000 2.390 55 I HA 0.059 4.228 4.170 -0.002 0.000 0.283 55 I C 1.534 177.658 176.117 0.012 0.000 1.016 55 I CA -0.309 61.017 61.300 0.043 0.000 1.151 55 I CB 1.830 39.862 38.000 0.054 0.000 1.293 55 I HN -0.303 nan 8.210 nan 0.000 0.458 56 T N 4.195 118.764 114.554 0.026 0.000 2.572 56 T HA -0.236 4.113 4.350 -0.002 0.000 0.258 56 T C 1.159 175.806 174.700 -0.089 0.000 1.154 56 T CA 2.560 64.651 62.100 -0.015 0.000 1.157 56 T CB -0.045 68.840 68.868 0.028 0.000 0.856 56 T HN 0.885 nan 8.240 nan 0.000 0.443 57 G N 0.393 109.098 108.800 -0.159 0.000 3.414 57 G HA2 0.490 4.449 3.960 -0.002 0.000 0.196 57 G HA3 0.490 4.449 3.960 -0.002 0.000 0.196 57 G C -0.626 174.200 174.900 -0.123 0.000 1.486 57 G CA -0.339 44.636 45.100 -0.208 0.000 0.811 57 G HN 0.542 nan 8.290 nan 0.000 0.704 58 K N 0.565 120.891 120.400 -0.123 0.000 2.249 58 K HA 0.540 4.859 4.320 -0.002 0.000 0.280 58 K C -0.500 176.095 176.600 -0.009 0.000 1.033 58 K CA -0.227 56.028 56.287 -0.054 0.000 0.946 58 K CB 1.331 33.804 32.500 -0.046 0.000 1.005 58 K HN 0.207 nan 8.250 nan 0.000 0.469 59 L N 3.605 124.839 121.223 0.017 0.000 2.305 59 L HA 0.234 4.573 4.340 -0.002 0.000 0.281 59 L C 1.515 178.421 176.870 0.059 0.000 1.085 59 L CA -0.815 54.066 54.840 0.068 0.000 0.813 59 L CB 1.042 43.168 42.059 0.112 0.000 1.157 59 L HN 0.855 nan 8.230 nan 0.000 0.436 60 K N 1.861 122.297 120.400 0.060 0.000 2.015 60 K HA -0.231 4.088 4.320 -0.002 0.000 0.220 60 K C 0.540 177.165 176.600 0.041 0.000 1.055 60 K CA 1.972 58.283 56.287 0.040 0.000 0.951 60 K CB 0.071 32.588 32.500 0.027 0.000 0.725 60 K HN 0.626 nan 8.250 nan 0.000 0.449 61 D N -1.309 119.125 120.400 0.058 0.000 2.441 61 D HA 0.252 4.891 4.640 -0.002 0.000 0.287 61 D C -2.280 174.079 176.300 0.098 0.000 1.198 61 D CA -2.268 51.766 54.000 0.057 0.000 0.894 61 D CB 1.234 42.054 40.800 0.034 0.000 1.070 61 D HN -0.018 nan 8.370 nan 0.000 0.499 62 P HA -0.039 nan 4.420 nan 0.000 0.222 62 P C 1.151 178.506 177.300 0.092 0.000 1.147 62 P CA 0.699 63.861 63.100 0.103 0.000 0.790 62 P CB 0.344 32.072 31.700 0.046 0.000 0.780 63 A N -0.596 122.265 122.820 0.067 0.000 1.933 63 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 63 A C 1.416 179.042 177.584 0.071 0.000 1.175 63 A CA 1.520 53.589 52.037 0.054 0.000 0.628 63 A CB -1.010 18.011 19.000 0.036 0.000 0.814 63 A HN 0.225 nan 8.150 nan 0.000 0.444 64 N N -1.147 117.604 118.700 0.085 0.000 2.716 64 N HA 0.278 5.017 4.740 -0.002 0.000 0.253 64 N C -1.214 174.364 175.510 0.113 0.000 1.170 64 N CA -0.655 52.446 53.050 0.085 0.000 0.807 64 N CB 0.046 38.558 38.487 0.041 0.000 1.183 64 N HN 0.127 nan 8.380 nan 0.000 0.524 65 F N 2.449 122.414 119.950 0.024 0.000 2.541 65 F HA 0.309 4.834 4.527 -0.002 0.000 0.378 65 F C -0.201 175.629 175.800 0.051 0.000 1.068 65 F CA 0.153 58.173 58.000 0.034 0.000 1.199 65 F CB 0.566 39.591 39.000 0.041 0.000 1.091 65 F HN 0.327 nan 8.300 nan 0.000 0.555 66 Q N 7.177 126.574 119.800 -0.672 0.000 2.357 66 Q HA 0.031 4.370 4.340 -0.002 0.000 0.266 66 Q C 0.193 175.728 176.000 -0.774 0.000 1.021 66 Q CA -0.501 54.985 55.803 -0.529 0.000 0.784 66 Q CB 1.427 30.027 28.738 -0.231 0.000 1.243 66 Q HN 0.951 nan 8.270 nan 0.000 0.465 67 Y N 5.789 125.661 120.300 -0.712 0.000 2.165 67 Y HA -0.169 4.380 4.550 -0.002 0.000 0.286 67 Y C -0.933 174.864 175.900 -0.172 0.000 1.155 67 Y CA 2.194 60.030 58.100 -0.439 0.000 1.164 67 Y CB -0.655 37.762 38.460 -0.071 0.000 0.978 67 Y HN 0.511 nan 8.280 nan 0.000 0.513 68 P HA -0.235 nan 4.420 nan 0.000 0.211 68 P C 1.550 178.825 177.300 -0.042 0.000 1.179 68 P CA 2.685 65.834 63.100 0.081 0.000 0.910 68 P CB -0.403 31.387 31.700 0.150 0.000 0.785 69 A N -0.006 122.775 122.820 -0.066 0.000 1.908 69 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 69 A C 2.180 179.708 177.584 -0.093 0.000 1.181 69 A CA 1.793 53.791 52.037 -0.065 0.000 0.627 69 A CB -1.221 17.739 19.000 -0.067 0.000 0.818 69 A HN 0.140 nan 8.150 nan 0.000 0.445 70 E N 0.463 120.560 120.200 -0.172 0.000 2.047 70 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 70 E C 2.506 179.040 176.600 -0.109 0.000 0.987 70 E CA 1.549 57.885 56.400 -0.107 0.000 0.799 70 E CB -0.679 28.988 29.700 -0.054 0.000 0.752 70 E HN 0.781 nan 8.360 nan 0.000 0.449 71 S N 1.195 116.733 115.700 -0.270 0.000 2.370 71 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 71 S C 2.361 176.929 174.600 -0.053 0.000 1.033 71 S CA 1.487 59.544 58.200 -0.239 0.000 1.011 71 S CB -0.890 62.016 63.200 -0.491 0.000 0.852 71 S HN 0.033 nan 8.310 nan 0.000 0.457 72 V N 2.210 122.098 119.914 -0.044 0.000 2.237 72 V HA -0.147 3.971 4.120 -0.002 0.000 0.245 72 V C 2.487 178.626 176.094 0.074 0.000 1.046 72 V CA 1.889 64.202 62.300 0.022 0.000 1.007 72 V CB -1.022 30.802 31.823 0.002 0.000 0.638 72 V HN 0.442 nan 8.190 nan 0.000 0.445 73 L N 0.832 122.073 121.223 0.030 0.000 2.021 73 L HA -0.236 4.103 4.340 -0.002 0.000 0.215 73 L C 2.450 179.341 176.870 0.036 0.000 1.074 73 L CA 2.596 57.454 54.840 0.030 0.000 0.760 73 L CB -0.938 41.134 42.059 0.022 0.000 0.889 73 L HN 0.270 nan 8.230 nan 0.000 0.433 74 A N -1.718 121.132 122.820 0.051 0.000 1.933 74 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 74 A C 2.286 179.888 177.584 0.029 0.000 1.175 74 A CA 1.841 53.919 52.037 0.067 0.000 0.628 74 A CB -1.188 17.855 19.000 0.072 0.000 0.814 74 A HN 0.672 nan 8.150 nan 0.000 0.444 75 Y N 0.829 121.096 120.300 -0.054 0.000 2.181 75 Y HA -0.177 4.372 4.550 -0.002 0.000 0.288 75 Y C 2.195 178.050 175.900 -0.075 0.000 1.146 75 Y CA 2.183 60.243 58.100 -0.067 0.000 1.164 75 Y CB -0.178 38.251 38.460 -0.052 0.000 0.982 75 Y HN 0.282 nan 8.280 nan 0.000 0.515 76 K N 0.087 120.419 120.400 -0.113 0.000 1.984 76 K HA -0.154 4.164 4.320 -0.002 0.000 0.209 76 K C 1.846 178.294 176.600 -0.253 0.000 1.046 76 K CA 1.820 57.990 56.287 -0.194 0.000 0.934 76 K CB -0.291 32.182 32.500 -0.045 0.000 0.717 76 K HN 0.331 nan 8.250 nan 0.000 0.438 77 E N -0.010 120.058 120.200 -0.220 0.000 2.515 77 E HA -0.042 4.306 4.350 -0.002 0.000 0.201 77 E C 0.464 176.708 176.600 -0.594 0.000 1.071 77 E CA 0.324 56.513 56.400 -0.351 0.000 0.880 77 E CB -0.000 29.533 29.700 -0.278 0.000 0.828 77 E HN 0.536 nan 8.360 nan 0.000 0.540 78 G N 1.597 110.137 108.800 -0.434 0.000 2.246 78 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.273 78 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.273 78 G C -0.300 174.432 174.900 -0.280 0.000 1.055 78 G CA 0.206 45.092 45.100 -0.357 0.000 0.851 78 G HN 0.551 nan 8.290 nan 0.000 0.500 79 H N -0.718 118.321 119.070 -0.052 0.000 2.421 79 H HA 0.533 5.087 4.556 -0.002 0.000 0.241 79 H C 0.634 175.956 175.328 -0.010 0.000 1.428 79 H CA -0.639 55.394 56.048 -0.026 0.000 1.136 79 H CB 0.417 30.168 29.762 -0.019 0.000 1.612 79 H HN 0.305 nan 8.280 nan 0.000 0.537 80 L N 0.418 121.693 121.223 0.086 0.000 2.334 80 L HA 0.287 4.625 4.340 -0.002 0.000 0.273 80 L C 0.535 177.438 176.870 0.055 0.000 1.013 80 L CA -0.911 53.969 54.840 0.067 0.000 0.816 80 L CB 1.920 44.013 42.059 0.056 0.000 1.278 80 L HN 0.248 nan 8.230 nan 0.000 0.431 81 S N 2.695 118.426 115.700 0.052 0.000 2.626 81 S HA -0.001 4.468 4.470 -0.002 0.000 0.303 81 S C -1.431 173.196 174.600 0.044 0.000 1.256 81 S CA -0.916 57.308 58.200 0.041 0.000 1.069 81 S CB 0.611 63.832 63.200 0.036 0.000 0.807 81 S HN 0.386 nan 8.310 nan 0.000 0.500 82 P HA -0.194 nan 4.420 nan 0.000 0.220 82 P C 1.189 178.526 177.300 0.060 0.000 1.155 82 P CA 1.182 64.308 63.100 0.043 0.000 0.880 82 P CB 0.011 31.735 31.700 0.040 0.000 0.790 83 D N -0.519 119.925 120.400 0.073 0.000 2.865 83 D HA -0.235 4.403 4.640 -0.002 0.000 0.271 83 D C 1.862 178.241 176.300 0.131 0.000 1.158 83 D CA 1.506 55.576 54.000 0.118 0.000 1.048 83 D CB -1.049 39.804 40.800 0.088 0.000 1.380 83 D HN 0.072 nan 8.370 nan 0.000 0.520 84 I N -0.053 120.580 120.570 0.105 0.000 2.236 84 I HA -0.306 3.863 4.170 -0.002 0.000 0.249 84 I C 2.529 178.651 176.117 0.009 0.000 1.102 84 I CA 0.698 62.034 61.300 0.060 0.000 1.365 84 I CB -0.305 37.725 38.000 0.050 0.000 1.051 84 I HN 0.024 nan 8.210 nan 0.000 0.420 85 V N 1.056 120.980 119.914 0.018 0.000 2.255 85 V HA -0.334 3.785 4.120 -0.002 0.000 0.247 85 V C 2.719 178.819 176.094 0.010 0.000 1.051 85 V CA 2.195 64.491 62.300 -0.006 0.000 1.018 85 V CB -1.054 30.772 31.823 0.006 0.000 0.641 85 V HN 0.541 nan 8.190 nan 0.000 0.445 86 A N -0.759 122.090 122.820 0.048 0.000 1.969 86 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 86 A C 2.173 179.815 177.584 0.097 0.000 1.169 86 A CA 1.494 53.574 52.037 0.071 0.000 0.635 86 A CB -0.351 18.698 19.000 0.082 0.000 0.810 86 A HN 0.532 nan 8.150 nan 0.000 0.445 87 E N 0.207 120.471 120.200 0.105 0.000 2.028 87 E HA -0.176 4.172 4.350 -0.002 0.000 0.190 87 E C 2.171 178.855 176.600 0.140 0.000 0.984 87 E CA 1.292 57.786 56.400 0.157 0.000 0.800 87 E CB -0.674 29.097 29.700 0.118 0.000 0.758 87 E HN 0.763 nan 8.360 nan 0.000 0.448 88 Q N 0.668 120.464 119.800 -0.007 0.000 2.173 88 Q HA -0.182 4.156 4.340 -0.002 0.000 0.208 88 Q C 2.164 178.242 176.000 0.131 0.000 0.989 88 Q CA 1.335 57.056 55.803 -0.137 0.000 0.872 88 Q CB -0.137 28.188 28.738 -0.688 0.000 0.909 88 Q HN 0.196 nan 8.270 nan 0.000 0.420 89 K N 0.840 121.302 120.400 0.104 0.000 2.001 89 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 89 K C 2.026 178.733 176.600 0.178 0.000 1.048 89 K CA 1.020 57.393 56.287 0.144 0.000 0.932 89 K CB -0.076 32.480 32.500 0.093 0.000 0.715 89 K HN 0.122 nan 8.250 nan 0.000 0.437 90 K N 0.638 121.141 120.400 0.171 0.000 2.089 90 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 90 K C 2.106 178.831 176.600 0.207 0.000 1.048 90 K CA 1.231 57.622 56.287 0.172 0.000 0.926 90 K CB -0.209 32.400 32.500 0.182 0.000 0.714 90 K HN -0.013 nan 8.250 nan 0.000 0.448 91 L N 1.591 122.988 121.223 0.291 0.000 1.948 91 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 91 L C 2.107 179.109 176.870 0.221 0.000 1.074 91 L CA 1.742 56.761 54.840 0.298 0.000 0.753 91 L CB -0.829 41.518 42.059 0.481 0.000 0.888 91 L HN 0.168 nan 8.230 nan 0.000 0.432 92 E N -1.093 119.296 120.200 0.315 0.000 2.187 92 E HA -0.262 4.087 4.350 -0.002 0.000 0.199 92 E C 2.055 178.754 176.600 0.166 0.000 1.004 92 E CA 1.207 57.755 56.400 0.248 0.000 0.813 92 E CB -0.149 29.732 29.700 0.302 0.000 0.736 92 E HN 0.542 nan 8.360 nan 0.000 0.468 93 A N 0.813 123.726 122.820 0.155 0.000 2.016 93 A HA 0.202 4.520 4.320 -0.002 0.000 0.217 93 A C 1.275 178.925 177.584 0.110 0.000 1.162 93 A CA 0.732 52.838 52.037 0.115 0.000 0.662 93 A CB -0.047 19.015 19.000 0.103 0.000 0.812 93 A HN 0.243 nan 8.150 nan 0.000 0.450 94 A N -0.242 122.656 122.820 0.131 0.000 2.351 94 A HA 0.448 4.766 4.320 -0.002 0.000 0.257 94 A C 0.415 178.107 177.584 0.179 0.000 1.087 94 A CA -0.013 52.112 52.037 0.147 0.000 0.798 94 A CB 0.347 19.431 19.000 0.141 0.000 1.033 94 A HN 0.311 nan 8.150 nan 0.000 0.488 95 D N -0.316 120.219 120.400 0.225 0.000 2.431 95 D HA 0.094 4.733 4.640 -0.002 0.000 0.235 95 D C -0.041 176.568 176.300 0.515 0.000 0.980 95 D CA 0.684 54.869 54.000 0.308 0.000 0.912 95 D CB 0.186 41.009 40.800 0.038 0.000 1.056 95 D HN 0.342 nan 8.370 nan 0.000 0.494 96 L N 1.324 122.801 121.223 0.423 0.000 2.334 96 L HA 0.406 4.744 4.340 -0.002 0.000 0.276 96 L C -1.144 175.756 176.870 0.050 0.000 1.014 96 L CA -0.802 54.200 54.840 0.270 0.000 0.815 96 L CB 2.053 44.186 42.059 0.124 0.000 1.268 96 L HN -0.309 nan 8.230 nan 0.000 0.428 97 V N 6.114 125.990 119.914 -0.065 0.000 2.407 97 V HA 0.453 4.572 4.120 -0.002 0.000 0.291 97 V C -0.193 175.715 176.094 -0.309 0.000 1.018 97 V CA -0.482 61.676 62.300 -0.238 0.000 0.842 97 V CB 1.321 32.965 31.823 -0.298 0.000 0.996 97 V HN 0.593 nan 8.190 nan 0.000 0.426 98 I N 5.141 125.524 120.570 -0.311 0.000 2.325 98 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 98 I C -0.503 175.407 176.117 -0.345 0.000 1.019 98 I CA 0.197 61.389 61.300 -0.181 0.000 1.302 98 I CB 0.842 38.819 38.000 -0.037 0.000 1.401 98 I HN 0.400 nan 8.210 nan 0.000 0.485 99 F N 5.258 125.218 119.950 0.017 0.000 2.334 99 F HA 0.412 4.937 4.527 -0.002 0.000 0.367 99 F C 0.385 176.248 175.800 0.105 0.000 1.115 99 F CA -0.585 57.454 58.000 0.066 0.000 1.116 99 F CB 0.947 40.066 39.000 0.199 0.000 1.230 99 F HN 0.360 nan 8.300 nan 0.000 0.484 100 Q N 5.679 125.581 119.800 0.170 0.000 2.314 100 Q HA 0.627 4.966 4.340 -0.002 0.000 0.259 100 Q C -1.365 174.758 176.000 0.205 0.000 0.951 100 Q CA -0.384 55.437 55.803 0.029 0.000 0.909 100 Q CB 0.708 29.398 28.738 -0.081 0.000 1.236 100 Q HN 0.504 nan 8.270 nan 0.000 0.444 101 F N 1.461 121.389 119.950 -0.036 0.000 2.713 101 F HA 0.802 5.328 4.527 -0.002 0.000 0.311 101 F C -2.920 172.875 175.800 -0.008 0.000 1.141 101 F CA -2.626 55.373 58.000 -0.002 0.000 0.939 101 F CB 0.897 39.898 39.000 0.001 0.000 1.325 101 F HN 0.300 nan 8.300 nan 0.000 0.453 102 P HA 0.268 nan 4.420 nan 0.000 0.284 102 P C -0.878 176.529 177.300 0.178 0.000 1.253 102 P CA -0.213 62.941 63.100 0.090 0.000 0.800 102 P CB 1.563 33.304 31.700 0.068 0.000 0.961 103 L N 3.518 124.770 121.223 0.048 0.000 2.410 103 L HA 0.160 4.499 4.340 -0.002 0.000 0.273 103 L C 0.034 176.896 176.870 -0.013 0.000 1.144 103 L CA 0.818 55.699 54.840 0.068 0.000 0.863 103 L CB -0.334 41.685 42.059 -0.067 0.000 1.140 103 L HN 0.319 nan 8.230 nan 0.000 0.463 104 Q N 4.241 124.065 119.800 0.040 0.000 2.321 104 Q HA 0.215 4.553 4.340 -0.002 0.000 0.270 104 Q C -1.156 174.898 176.000 0.090 0.000 1.032 104 Q CA -0.685 55.120 55.803 0.004 0.000 0.784 104 Q CB 1.234 30.030 28.738 0.097 0.000 1.264 104 Q HN 0.657 nan 8.270 nan 0.000 0.448 105 W N 3.375 124.606 121.300 -0.115 0.000 7.223 105 W HA -0.275 4.385 4.660 -0.001 0.000 0.419 105 W C -0.597 175.987 176.519 0.109 0.000 1.661 105 W CA 0.425 57.744 57.345 -0.044 0.000 1.173 105 W CB -1.737 27.762 29.460 0.064 0.000 2.887 105 W HN 0.826 nan 8.180 nan 0.000 1.606 106 F N -1.435 118.598 119.950 0.138 0.000 3.084 106 F HA -0.212 4.313 4.527 -0.002 0.000 0.286 106 F C 1.283 177.168 175.800 0.141 0.000 0.855 106 F CA 1.317 59.398 58.000 0.135 0.000 1.091 106 F CB -1.558 37.523 39.000 0.135 0.000 1.177 106 F HN 0.376 nan 8.300 nan 0.000 0.542 107 G N -1.330 107.614 108.800 0.240 0.000 2.650 107 G HA2 0.578 4.537 3.960 -0.002 0.000 0.310 107 G HA3 0.578 4.537 3.960 -0.002 0.000 0.310 107 G C -0.726 174.243 174.900 0.115 0.000 1.270 107 G CA -0.176 45.030 45.100 0.176 0.000 0.810 107 G HN 0.704 nan 8.290 nan 0.000 0.493 108 V N -0.713 119.177 119.914 -0.041 0.000 2.811 108 V HA 0.545 4.664 4.120 -0.002 0.000 0.302 108 V C -2.192 173.835 176.094 -0.112 0.000 1.063 108 V CA -1.530 60.590 62.300 -0.300 0.000 1.088 108 V CB 0.479 32.039 31.823 -0.438 0.000 0.982 108 V HN 0.491 nan 8.190 nan 0.000 0.485 109 P HA 0.123 nan 4.420 nan 0.000 0.266 109 P C 0.855 178.146 177.300 -0.014 0.000 1.193 109 P CA 0.742 63.842 63.100 -0.000 0.000 0.770 109 P CB 0.543 32.261 31.700 0.030 0.000 0.836 110 A N 3.504 126.340 122.820 0.027 0.000 1.927 110 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 110 A C 2.061 179.651 177.584 0.010 0.000 1.185 110 A CA 1.843 53.890 52.037 0.016 0.000 0.639 110 A CB -1.562 17.449 19.000 0.018 0.000 0.820 110 A HN 0.677 nan 8.150 nan 0.000 0.451 111 I N -1.269 119.302 120.570 0.002 0.000 2.361 111 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 111 I C 2.191 178.329 176.117 0.035 0.000 1.133 111 I CA 1.212 62.523 61.300 0.018 0.000 1.413 111 I CB 0.007 37.948 38.000 -0.098 0.000 1.073 111 I HN 0.378 nan 8.210 nan 0.000 0.424 112 L N 1.043 122.218 121.223 -0.079 0.000 2.072 112 L HA -0.157 4.182 4.340 -0.002 0.000 0.205 112 L C 2.323 179.064 176.870 -0.215 0.000 1.079 112 L CA 1.847 56.543 54.840 -0.240 0.000 0.752 112 L CB -0.993 40.835 42.059 -0.385 0.000 0.906 112 L HN 0.093 nan 8.230 nan 0.000 0.436 113 K N -0.029 120.337 120.400 -0.056 0.000 2.020 113 K HA -0.115 4.204 4.320 -0.002 0.000 0.212 113 K C 2.015 178.678 176.600 0.105 0.000 1.050 113 K CA 1.897 58.235 56.287 0.085 0.000 0.929 113 K CB -1.199 31.333 32.500 0.053 0.000 0.714 113 K HN 0.367 nan 8.250 nan 0.000 0.443 114 G N -0.537 108.323 108.800 0.100 0.000 2.450 114 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 114 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 114 G C 1.449 176.499 174.900 0.250 0.000 1.130 114 G CA 0.847 46.027 45.100 0.133 0.000 0.760 114 G HN 0.586 nan 8.290 nan 0.000 0.557 115 W N 0.857 122.199 121.300 0.070 0.000 2.358 115 W HA -0.006 4.654 4.660 -0.001 0.000 0.303 115 W C 2.145 178.582 176.519 -0.136 0.000 1.208 115 W CA 1.269 58.601 57.345 -0.022 0.000 1.274 115 W CB -0.262 28.930 29.460 -0.447 0.000 1.138 115 W HN 0.137 nan 8.180 nan 0.000 0.515 116 F N 1.251 121.273 119.950 0.120 0.000 2.065 116 F HA -0.240 4.285 4.527 -0.002 0.000 0.298 116 F C 2.370 178.084 175.800 -0.144 0.000 1.112 116 F CA 2.257 60.089 58.000 -0.280 0.000 1.212 116 F CB -1.444 37.371 39.000 -0.307 0.000 0.975 116 F HN -0.025 nan 8.300 nan 0.000 0.476 117 E N -0.280 120.000 120.200 0.135 0.000 2.118 117 E HA -0.209 4.139 4.350 -0.002 0.000 0.195 117 E C 2.302 178.958 176.600 0.092 0.000 0.992 117 E CA 1.323 57.768 56.400 0.076 0.000 0.804 117 E CB -0.214 29.480 29.700 -0.010 0.000 0.741 117 E HN 0.429 nan 8.360 nan 0.000 0.458 118 R N 0.005 120.552 120.500 0.079 0.000 2.127 118 R HA 0.015 4.354 4.340 -0.002 0.000 0.217 118 R C 2.275 178.632 176.300 0.094 0.000 1.074 118 R CA 0.570 56.743 56.100 0.122 0.000 0.991 118 R CB 0.214 30.578 30.300 0.107 0.000 0.895 118 R HN 0.023 nan 8.270 nan 0.000 0.450 119 V N 0.066 119.939 119.914 -0.068 0.000 2.725 119 V HA -0.022 4.097 4.120 -0.002 0.000 0.247 119 V C 0.531 176.812 176.094 0.311 0.000 1.058 119 V CA 0.815 63.051 62.300 -0.107 0.000 1.080 119 V CB -0.142 31.264 31.823 -0.696 0.000 0.713 119 V HN 0.083 nan 8.190 nan 0.000 0.465 120 F N 1.988 122.015 119.950 0.128 0.000 2.661 120 F HA 0.329 4.855 4.527 -0.002 0.000 0.356 120 F C 0.355 176.345 175.800 0.316 0.000 1.244 120 F CA -1.284 56.899 58.000 0.305 0.000 1.290 120 F CB -0.817 38.377 39.000 0.324 0.000 1.677 120 F HN -0.041 nan 8.300 nan 0.000 0.649 121 I N 0.679 121.454 120.570 0.343 0.000 2.472 121 I HA 0.225 4.393 4.170 -0.002 0.000 0.290 121 I C 1.294 177.285 176.117 -0.211 0.000 1.016 121 I CA -0.654 60.729 61.300 0.138 0.000 1.348 121 I CB 0.627 38.633 38.000 0.010 0.000 1.417 121 I HN 0.363 nan 8.210 nan 0.000 0.521 122 G N 3.157 111.725 108.800 -0.385 0.000 2.583 122 G HA2 0.047 4.006 3.960 -0.002 0.000 0.230 122 G HA3 0.047 4.006 3.960 -0.002 0.000 0.230 122 G C 0.703 175.191 174.900 -0.687 0.000 1.249 122 G CA 0.619 45.108 45.100 -1.017 0.000 0.857 122 G HN 0.893 nan 8.290 nan 0.000 0.569 123 E N -0.306 119.473 120.200 -0.701 0.000 4.724 123 E HA -0.358 3.990 4.350 -0.002 0.000 0.169 123 E C 1.385 177.682 176.600 -0.504 0.000 1.223 123 E CA 2.165 58.308 56.400 -0.428 0.000 2.386 123 E CB -1.679 27.911 29.700 -0.184 0.000 1.790 123 E HN 0.647 nan 8.360 nan 0.000 0.449 124 F N 0.129 119.549 119.950 -0.884 0.000 2.146 124 F HA 0.192 4.718 4.527 -0.002 0.000 0.298 124 F C 1.825 177.216 175.800 -0.681 0.000 1.096 124 F CA 2.495 59.976 58.000 -0.865 0.000 1.275 124 F CB -0.203 38.055 39.000 -1.237 0.000 1.008 124 F HN 0.201 nan 8.300 nan 0.000 0.480 125 A N -1.866 120.382 122.820 -0.953 0.000 2.141 125 A HA 0.279 4.598 4.320 -0.002 0.000 0.201 125 A C -0.381 176.616 177.584 -0.979 0.000 1.344 125 A CA 0.436 51.698 52.037 -1.292 0.000 0.971 125 A CB -0.388 18.112 19.000 -0.833 0.000 1.035 125 A HN 0.545 nan 8.150 nan 0.000 0.480 126 Y N -2.565 117.325 120.300 -0.683 0.000 2.644 126 Y HA 0.792 5.340 4.550 -0.002 0.000 0.338 126 Y C -0.868 174.729 175.900 -0.506 0.000 1.119 126 Y CA -0.925 56.809 58.100 -0.610 0.000 1.060 126 Y CB 0.855 39.073 38.460 -0.402 0.000 1.294 126 Y HN -0.127 nan 8.280 nan 0.000 0.472 127 T N 0.586 114.915 114.554 -0.375 0.000 3.041 127 T HA 0.209 4.558 4.350 -0.002 0.000 0.321 127 T C -0.684 173.899 174.700 -0.195 0.000 1.184 127 T CA -0.655 61.262 62.100 -0.305 0.000 1.050 127 T CB 0.830 69.549 68.868 -0.247 0.000 1.159 127 T HN 0.713 nan 8.240 nan 0.000 0.469 128 Y N 0.898 121.207 120.300 0.015 0.000 2.497 128 Y HA 0.106 4.655 4.550 -0.002 0.000 0.292 128 Y C 2.448 178.376 175.900 0.046 0.000 1.137 128 Y CA 0.957 59.094 58.100 0.062 0.000 1.285 128 Y CB -0.205 38.318 38.460 0.104 0.000 0.991 128 Y HN 0.837 nan 8.280 nan 0.000 0.556 129 A N -0.219 122.684 122.820 0.137 0.000 1.911 129 A HA 0.390 4.708 4.320 -0.002 0.000 0.212 129 A C 1.732 179.328 177.584 0.020 0.000 1.189 129 A CA 0.758 52.850 52.037 0.093 0.000 0.639 129 A CB -0.535 18.499 19.000 0.056 0.000 0.839 129 A HN 0.198 nan 8.150 nan 0.000 0.449 130 A N -0.045 122.732 122.820 -0.071 0.000 3.159 130 A HA 0.613 4.932 4.320 -0.002 0.000 0.301 130 A C 0.365 177.797 177.584 -0.253 0.000 1.271 130 A CA -0.468 51.491 52.037 -0.132 0.000 0.998 130 A CB -0.665 18.243 19.000 -0.154 0.000 1.101 130 A HN 0.466 nan 8.150 nan 0.000 0.610 131 M N 0.103 119.550 119.600 -0.254 0.000 2.245 131 M HA 0.274 4.753 4.480 -0.002 0.000 0.330 131 M C 0.520 176.563 176.300 -0.429 0.000 1.098 131 M CA 0.634 55.613 55.300 -0.536 0.000 1.172 131 M CB -0.020 32.318 32.600 -0.437 0.000 1.467 131 M HN 0.635 nan 8.290 nan 0.000 0.454 132 Y N 0.053 119.906 120.300 -0.745 0.000 2.887 132 Y HA -0.437 4.112 4.550 -0.002 0.000 0.467 132 Y C 1.546 177.070 175.900 -0.628 0.000 1.191 132 Y CA 1.844 59.523 58.100 -0.702 0.000 2.537 132 Y CB -1.437 36.717 38.460 -0.510 0.000 1.225 132 Y HN 0.854 nan 8.280 nan 0.000 0.630 133 D N 0.580 120.797 120.400 -0.306 0.000 2.384 133 D HA -0.092 4.547 4.640 -0.002 0.000 0.222 133 D C 0.843 177.089 176.300 -0.090 0.000 0.976 133 D CA 1.427 55.336 54.000 -0.153 0.000 0.915 133 D CB -0.224 40.632 40.800 0.093 0.000 0.896 133 D HN 0.372 nan 8.370 nan 0.000 0.523 134 K N 0.681 121.004 120.400 -0.128 0.000 2.446 134 K HA 0.270 4.589 4.320 -0.002 0.000 0.203 134 K C 0.978 177.455 176.600 -0.205 0.000 1.027 134 K CA -0.087 56.128 56.287 -0.121 0.000 1.166 134 K CB 0.455 32.905 32.500 -0.082 0.000 0.869 134 K HN 0.198 nan 8.250 nan 0.000 0.504 135 G N 1.853 110.479 108.800 -0.290 0.000 2.634 135 G HA2 0.130 4.089 3.960 -0.002 0.000 0.255 135 G HA3 0.130 4.089 3.960 -0.002 0.000 0.255 135 G C -1.800 172.867 174.900 -0.388 0.000 1.205 135 G CA -0.988 43.867 45.100 -0.409 0.000 0.884 135 G HN -0.087 nan 8.290 nan 0.000 0.549 136 P HA -0.001 nan 4.420 nan 0.000 0.226 136 P C 0.816 177.880 177.300 -0.393 0.000 1.153 136 P CA 0.719 63.488 63.100 -0.551 0.000 0.777 136 P CB 0.119 31.302 31.700 -0.863 0.000 0.794 137 F N -0.315 119.366 119.950 -0.447 0.000 2.693 137 F HA 0.196 4.721 4.527 -0.002 0.000 0.303 137 F C 1.917 177.567 175.800 -0.250 0.000 1.097 137 F CA -0.738 56.959 58.000 -0.504 0.000 1.330 137 F CB -0.879 37.464 39.000 -1.096 0.000 1.067 137 F HN -0.059 nan 8.300 nan 0.000 0.565 138 R N -1.033 119.464 120.500 -0.004 0.000 2.154 138 R HA -0.183 4.156 4.340 -0.002 0.000 0.248 138 R C 1.677 178.053 176.300 0.127 0.000 1.155 138 R CA 1.800 57.932 56.100 0.055 0.000 0.979 138 R CB -1.184 29.122 30.300 0.011 0.000 0.869 138 R HN 0.058 nan 8.270 nan 0.000 0.452 139 S N 0.072 115.856 115.700 0.140 0.000 2.607 139 S HA 0.091 4.560 4.470 -0.002 0.000 0.224 139 S C -0.185 174.608 174.600 0.322 0.000 0.969 139 S CA 0.084 58.407 58.200 0.206 0.000 0.927 139 S CB 0.084 63.389 63.200 0.174 0.000 0.772 139 S HN 0.322 nan 8.310 nan 0.000 0.533 140 K N 0.862 121.460 120.400 0.330 0.000 2.340 140 K HA 0.522 4.841 4.320 -0.002 0.000 0.244 140 K C -1.025 175.914 176.600 0.566 0.000 0.973 140 K CA -0.832 55.751 56.287 0.495 0.000 0.828 140 K CB 1.809 34.596 32.500 0.478 0.000 1.226 140 K HN -0.094 nan 8.250 nan 0.000 0.437 141 K N 0.677 121.355 120.400 0.464 0.000 2.324 141 K HA 0.602 4.921 4.320 -0.002 0.000 0.253 141 K C -1.217 175.359 176.600 -0.041 0.000 0.932 141 K CA -0.690 55.724 56.287 0.212 0.000 0.799 141 K CB 2.186 34.703 32.500 0.028 0.000 1.154 141 K HN 0.701 nan 8.250 nan 0.000 0.425 142 A N 1.703 124.382 122.820 -0.235 0.000 2.380 142 A HA 0.814 5.133 4.320 -0.002 0.000 0.315 142 A C -1.429 176.142 177.584 -0.023 0.000 1.101 142 A CA -0.774 51.057 52.037 -0.343 0.000 0.771 142 A CB 1.837 20.395 19.000 -0.736 0.000 1.287 142 A HN 0.444 nan 8.150 nan 0.000 0.436 143 V N 2.105 122.071 119.914 0.086 0.000 2.851 143 V HA 0.537 4.656 4.120 -0.002 0.000 0.307 143 V C -1.849 174.375 176.094 0.216 0.000 1.129 143 V CA -0.645 61.740 62.300 0.141 0.000 0.932 143 V CB 1.860 33.763 31.823 0.133 0.000 1.024 143 V HN 0.805 nan 8.190 nan 0.000 0.426 144 L N 4.788 126.107 121.223 0.160 0.000 2.260 144 L HA 0.551 4.890 4.340 -0.002 0.000 0.289 144 L C 0.463 177.267 176.870 -0.110 0.000 1.057 144 L CA 0.656 55.566 54.840 0.117 0.000 0.811 144 L CB 1.296 43.418 42.059 0.104 0.000 1.184 144 L HN 0.690 nan 8.230 nan 0.000 0.429 145 S N 5.431 120.985 115.700 -0.243 0.000 2.420 145 S HA 0.685 5.154 4.470 -0.002 0.000 0.313 145 S C -0.359 173.842 174.600 -0.664 0.000 1.079 145 S CA -0.540 57.347 58.200 -0.522 0.000 1.104 145 S CB -0.131 62.589 63.200 -0.801 0.000 0.969 145 S HN 0.413 nan 8.310 nan 0.000 0.471 146 I N 4.157 124.331 120.570 -0.661 0.000 2.530 146 I HA 0.450 4.619 4.170 -0.002 0.000 0.297 146 I C 0.353 176.185 176.117 -0.474 0.000 1.011 146 I CA -0.788 60.062 61.300 -0.750 0.000 1.107 146 I CB 2.470 40.066 38.000 -0.675 0.000 1.285 146 I HN 0.596 nan 8.210 nan 0.000 0.436 147 T N 0.671 115.021 114.554 -0.340 0.000 2.932 147 T HA 0.672 5.021 4.350 -0.002 0.000 0.289 147 T C -0.419 174.188 174.700 -0.154 0.000 1.039 147 T CA -0.587 61.395 62.100 -0.196 0.000 1.024 147 T CB 2.175 71.015 68.868 -0.046 0.000 1.090 147 T HN 0.540 nan 8.240 nan 0.000 0.496 148 T N 0.617 115.110 114.554 -0.102 0.000 2.909 148 T HA 0.615 4.964 4.350 -0.002 0.000 0.299 148 T C 1.242 175.965 174.700 0.038 0.000 1.073 148 T CA -0.181 61.895 62.100 -0.040 0.000 0.999 148 T CB 1.623 70.488 68.868 -0.006 0.000 1.098 148 T HN 0.891 nan 8.240 nan 0.000 0.477 149 G N 1.401 110.231 108.800 0.051 0.000 2.404 149 G HA2 0.295 4.254 3.960 -0.002 0.000 0.213 149 G HA3 0.295 4.254 3.960 -0.002 0.000 0.213 149 G C 0.838 175.802 174.900 0.107 0.000 1.189 149 G CA 0.487 45.622 45.100 0.057 0.000 0.796 149 G HN 0.883 nan 8.290 nan 0.000 0.532 150 G N 0.012 108.955 108.800 0.238 0.000 2.599 150 G HA2 0.422 4.381 3.960 -0.002 0.000 0.264 150 G HA3 0.422 4.381 3.960 -0.002 0.000 0.264 150 G C 0.385 175.454 174.900 0.283 0.000 1.200 150 G CA 0.531 45.773 45.100 0.236 0.000 0.896 150 G HN 0.684 nan 8.290 nan 0.000 0.536 151 S N -0.595 115.147 115.700 0.071 0.000 2.669 151 S HA 0.472 4.941 4.470 -0.002 0.000 0.270 151 S C 1.724 176.152 174.600 -0.287 0.000 1.225 151 S CA 0.041 58.216 58.200 -0.041 0.000 0.991 151 S CB 1.316 64.451 63.200 -0.108 0.000 0.987 151 S HN 0.988 nan 8.310 nan 0.000 0.552 152 G N 0.819 109.158 108.800 -0.768 0.000 2.469 152 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.219 152 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.219 152 G C 1.609 176.270 174.900 -0.398 0.000 1.150 152 G CA 1.144 45.586 45.100 -1.097 0.000 0.763 152 G HN 0.807 nan 8.290 nan 0.000 0.561 153 S N 0.218 115.768 115.700 -0.251 0.000 2.353 153 S HA -0.151 4.318 4.470 -0.002 0.000 0.222 153 S C 2.519 177.018 174.600 -0.169 0.000 1.035 153 S CA 1.874 59.977 58.200 -0.162 0.000 1.025 153 S CB -0.324 62.796 63.200 -0.133 0.000 0.902 153 S HN 0.370 nan 8.310 nan 0.000 0.440 154 M N -0.560 118.910 119.600 -0.216 0.000 2.267 154 M HA -0.061 4.418 4.480 -0.002 0.000 0.263 154 M C 0.674 176.772 176.300 -0.338 0.000 1.063 154 M CA 1.330 56.423 55.300 -0.345 0.000 1.090 154 M CB -0.282 32.032 32.600 -0.478 0.000 1.392 154 M HN 0.382 nan 8.290 nan 0.000 0.422 155 Y N -0.112 120.141 120.300 -0.078 0.000 2.683 155 Y HA 0.221 4.770 4.550 -0.002 0.000 0.297 155 Y C 1.121 177.012 175.900 -0.014 0.000 1.147 155 Y CA -0.765 57.356 58.100 0.035 0.000 1.274 155 Y CB -0.237 38.293 38.460 0.117 0.000 1.143 155 Y HN 0.082 nan 8.280 nan 0.000 0.527 156 S N -1.686 114.035 115.700 0.036 0.000 2.745 156 S HA 0.321 4.790 4.470 -0.002 0.000 0.292 156 S C 1.104 175.715 174.600 0.018 0.000 1.133 156 S CA -0.739 57.473 58.200 0.020 0.000 0.998 156 S CB 0.844 64.026 63.200 -0.029 0.000 1.087 156 S HN 0.321 nan 8.310 nan 0.000 0.551 157 L N -0.198 121.035 121.223 0.016 0.000 2.137 157 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 157 L C 2.159 179.024 176.870 -0.009 0.000 1.085 157 L CA 1.503 56.348 54.840 0.009 0.000 0.760 157 L CB -0.611 41.454 42.059 0.010 0.000 0.893 157 L HN 0.713 nan 8.230 nan 0.000 0.434 158 Q N -0.739 119.048 119.800 -0.023 0.000 2.247 158 Q HA 0.201 4.540 4.340 -0.002 0.000 0.211 158 Q C 0.783 176.748 176.000 -0.059 0.000 0.861 158 Q CA -0.076 55.705 55.803 -0.036 0.000 0.949 158 Q CB 0.926 29.642 28.738 -0.036 0.000 1.115 158 Q HN 0.365 nan 8.270 nan 0.000 0.507 159 G N 0.134 108.893 108.800 -0.068 0.000 2.527 159 G HA2 0.115 4.074 3.960 -0.002 0.000 0.248 159 G HA3 0.115 4.074 3.960 -0.002 0.000 0.248 159 G C 0.582 175.399 174.900 -0.139 0.000 1.231 159 G CA -0.486 44.540 45.100 -0.123 0.000 0.838 159 G HN 0.334 nan 8.290 nan 0.000 0.570 160 I N -0.053 120.388 120.570 -0.215 0.000 2.423 160 I HA -0.160 4.008 4.170 -0.002 0.000 0.254 160 I C 2.083 178.131 176.117 -0.115 0.000 1.151 160 I CA 1.595 62.783 61.300 -0.187 0.000 1.421 160 I CB -0.115 37.740 38.000 -0.242 0.000 1.079 160 I HN 0.684 nan 8.210 nan 0.000 0.431 161 H N 0.270 119.229 119.070 -0.185 0.000 2.548 161 H HA 0.323 4.878 4.556 -0.002 0.000 0.265 161 H C 1.223 176.476 175.328 -0.126 0.000 0.969 161 H CA -0.040 55.884 56.048 -0.206 0.000 1.155 161 H CB -0.054 29.470 29.762 -0.397 0.000 1.394 161 H HN 0.488 nan 8.280 nan 0.000 0.570 162 G N 1.504 110.322 108.800 0.029 0.000 2.828 162 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.463 162 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.463 162 G C -0.800 174.169 174.900 0.114 0.000 1.394 162 G CA -0.310 44.814 45.100 0.039 0.000 0.862 162 G HN 0.427 nan 8.290 nan 0.000 0.540 163 D N -0.312 120.143 120.400 0.091 0.000 2.450 163 D HA 0.288 4.926 4.640 -0.002 0.000 0.247 163 D C 1.651 178.068 176.300 0.194 0.000 1.162 163 D CA 0.419 54.494 54.000 0.124 0.000 0.879 163 D CB 0.790 41.631 40.800 0.069 0.000 1.163 163 D HN 0.621 nan 8.370 nan 0.000 0.472 164 M N 3.964 123.718 119.600 0.256 0.000 2.446 164 M HA -0.092 4.387 4.480 -0.002 0.000 0.263 164 M C 0.930 177.335 176.300 0.174 0.000 1.066 164 M CA 1.303 56.754 55.300 0.252 0.000 1.087 164 M CB -0.155 32.588 32.600 0.238 0.000 1.406 164 M HN 0.392 nan 8.290 nan 0.000 0.459 165 N N -0.087 118.701 118.700 0.146 0.000 2.216 165 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 165 N C 1.790 177.402 175.510 0.169 0.000 1.017 165 N CA 1.829 54.961 53.050 0.137 0.000 0.861 165 N CB -0.365 38.178 38.487 0.094 0.000 0.986 165 N HN 0.552 nan 8.380 nan 0.000 0.428 166 V N -0.393 119.600 119.914 0.132 0.000 2.379 166 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 166 V C 2.149 178.369 176.094 0.208 0.000 1.044 166 V CA 1.095 63.478 62.300 0.140 0.000 1.036 166 V CB -0.743 31.111 31.823 0.052 0.000 0.664 166 V HN 0.092 nan 8.190 nan 0.000 0.453 167 I N -0.234 120.450 120.570 0.189 0.000 2.264 167 I HA -0.174 3.994 4.170 -0.002 0.000 0.248 167 I C 2.476 178.715 176.117 0.203 0.000 1.111 167 I CA 1.402 62.825 61.300 0.204 0.000 1.382 167 I CB -0.318 37.831 38.000 0.249 0.000 1.060 167 I HN 0.320 nan 8.210 nan 0.000 0.418 168 L N 0.019 121.362 121.223 0.201 0.000 2.217 168 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 168 L C 2.030 179.031 176.870 0.219 0.000 1.107 168 L CA 1.464 56.415 54.840 0.186 0.000 0.783 168 L CB -1.184 40.975 42.059 0.166 0.000 0.919 168 L HN 0.463 nan 8.230 nan 0.000 0.442 169 W N 2.500 123.858 121.300 0.097 0.000 2.332 169 W HA -0.201 4.458 4.660 -0.002 0.000 0.321 169 W C -0.612 175.965 176.519 0.097 0.000 1.219 169 W CA 1.526 58.940 57.345 0.114 0.000 1.277 169 W CB -1.460 28.055 29.460 0.092 0.000 1.161 169 W HN 0.163 nan 8.180 nan 0.000 0.476 170 P HA -0.198 nan 4.420 nan 0.000 0.217 170 P C 1.591 178.762 177.300 -0.215 0.000 1.148 170 P CA 2.173 65.189 63.100 -0.141 0.000 0.828 170 P CB -0.298 31.409 31.700 0.013 0.000 0.783 171 I N -1.286 119.206 120.570 -0.130 0.000 2.296 171 I HA -0.143 4.025 4.170 -0.002 0.000 0.242 171 I C 2.605 178.618 176.117 -0.175 0.000 1.087 171 I CA 1.210 62.407 61.300 -0.172 0.000 1.393 171 I CB -0.702 37.247 38.000 -0.084 0.000 1.093 171 I HN -0.153 nan 8.210 nan 0.000 0.421 172 Q N -0.271 119.488 119.800 -0.069 0.000 2.119 172 Q HA -0.163 4.175 4.340 -0.002 0.000 0.201 172 Q C 2.325 178.293 176.000 -0.054 0.000 0.972 172 Q CA 1.831 57.654 55.803 0.032 0.000 0.847 172 Q CB -0.011 28.841 28.738 0.190 0.000 0.903 172 Q HN 0.437 nan 8.270 nan 0.000 0.433 173 S N -0.685 114.832 115.700 -0.305 0.000 2.384 173 S HA 0.013 4.482 4.470 -0.002 0.000 0.217 173 S C 1.982 176.395 174.600 -0.313 0.000 1.041 173 S CA 0.795 58.665 58.200 -0.550 0.000 0.948 173 S CB -0.448 61.929 63.200 -1.371 0.000 0.872 173 S HN 0.442 nan 8.310 nan 0.000 0.512 174 G N 1.503 110.053 108.800 -0.417 0.000 2.469 174 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.219 174 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.219 174 G C 1.319 176.025 174.900 -0.325 0.000 1.150 174 G CA 1.306 46.213 45.100 -0.322 0.000 0.763 174 G HN 0.585 nan 8.290 nan 0.000 0.561 175 I N -0.922 119.478 120.570 -0.283 0.000 3.616 175 I HA 0.226 4.395 4.170 -0.002 0.000 0.296 175 I C 2.310 178.427 176.117 0.001 0.000 1.226 175 I CA 0.019 61.152 61.300 -0.278 0.000 1.394 175 I CB 0.141 37.741 38.000 -0.666 0.000 1.171 175 I HN 0.081 nan 8.210 nan 0.000 0.442 176 L N -0.217 121.022 121.223 0.026 0.000 2.187 176 L HA -0.029 4.310 4.340 -0.002 0.000 0.197 176 L C 2.662 179.728 176.870 0.326 0.000 1.090 176 L CA 0.903 55.922 54.840 0.298 0.000 0.781 176 L CB -0.850 41.328 42.059 0.199 0.000 0.956 176 L HN 0.194 nan 8.230 nan 0.000 0.463 177 H N 0.264 119.307 119.070 -0.045 0.000 2.390 177 H HA -0.286 4.269 4.556 -0.002 0.000 0.298 177 H C 1.910 177.210 175.328 -0.047 0.000 1.106 177 H CA 1.861 57.795 56.048 -0.189 0.000 1.297 177 H CB -0.349 28.878 29.762 -0.891 0.000 1.375 177 H HN 0.241 nan 8.280 nan 0.000 0.509 178 F N -0.074 119.707 119.950 -0.280 0.000 2.192 178 F HA -0.217 4.309 4.527 -0.002 0.000 0.301 178 F C 2.042 177.514 175.800 -0.547 0.000 1.079 178 F CA 1.475 59.048 58.000 -0.712 0.000 1.303 178 F CB -0.447 38.123 39.000 -0.717 0.000 1.024 178 F HN 0.227 nan 8.300 nan 0.000 0.494 179 C N 0.523 119.684 119.300 -0.231 0.000 2.626 179 C HA 0.442 4.901 4.460 -0.002 0.000 0.266 179 C C 2.004 176.714 174.990 -0.466 0.000 1.317 179 C CA 0.661 59.434 59.018 -0.409 0.000 1.716 179 C CB -1.003 26.548 27.740 -0.315 0.000 1.819 179 C HN 0.891 nan 8.230 nan 0.000 0.578 180 G N -0.121 108.484 108.800 -0.325 0.000 2.259 180 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 180 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 180 G C 0.095 175.021 174.900 0.043 0.000 1.001 180 G CA -0.459 44.512 45.100 -0.215 0.000 0.627 180 G HN 0.285 nan 8.290 nan 0.000 0.501 181 F N 2.697 122.749 119.950 0.170 0.000 2.642 181 F HA 0.282 4.808 4.527 -0.002 0.000 0.371 181 F C 1.471 177.410 175.800 0.232 0.000 1.120 181 F CA 0.521 58.655 58.000 0.224 0.000 1.331 181 F CB 0.413 39.567 39.000 0.256 0.000 1.044 181 F HN 0.278 nan 8.300 nan 0.000 0.594 182 Q N 2.191 122.265 119.800 0.457 0.000 2.267 182 Q HA 0.484 4.823 4.340 -0.002 0.000 0.255 182 Q C -1.008 175.149 176.000 0.263 0.000 0.923 182 Q CA -0.735 55.256 55.803 0.314 0.000 0.925 182 Q CB 1.735 30.577 28.738 0.172 0.000 1.195 182 Q HN 0.316 nan 8.270 nan 0.000 0.417 183 V N 4.446 124.528 119.914 0.279 0.000 2.370 183 V HA 0.319 4.438 4.120 -0.002 0.000 0.283 183 V C 0.094 176.279 176.094 0.150 0.000 1.023 183 V CA -0.677 61.758 62.300 0.225 0.000 0.857 183 V CB 0.846 32.872 31.823 0.337 0.000 0.985 183 V HN 0.629 nan 8.190 nan 0.000 0.443 184 L N 2.878 124.159 121.223 0.096 0.000 2.439 184 L HA 0.440 4.779 4.340 -0.002 0.000 0.261 184 L C 0.721 177.636 176.870 0.074 0.000 1.153 184 L CA -0.681 54.200 54.840 0.068 0.000 0.808 184 L CB 0.479 42.570 42.059 0.054 0.000 1.126 184 L HN 0.598 nan 8.230 nan 0.000 0.460 185 E N 2.434 122.667 120.200 0.055 0.000 2.708 185 E HA -0.040 4.309 4.350 -0.002 0.000 0.260 185 E C -2.137 174.494 176.600 0.053 0.000 0.937 185 E CA -1.076 55.353 56.400 0.048 0.000 0.953 185 E CB -0.069 29.654 29.700 0.039 0.000 0.915 185 E HN 0.308 nan 8.360 nan 0.000 0.487 186 P HA -0.091 nan 4.420 nan 0.000 0.269 186 P C -0.805 176.467 177.300 -0.047 0.000 1.209 186 P CA 0.055 63.148 63.100 -0.011 0.000 0.776 186 P CB 0.633 32.309 31.700 -0.040 0.000 0.876 187 Q N 2.313 122.049 119.800 -0.107 0.000 2.314 187 Q HA 0.367 4.706 4.340 -0.002 0.000 0.257 187 Q C -1.129 174.686 176.000 -0.308 0.000 0.975 187 Q CA 0.081 55.773 55.803 -0.184 0.000 0.933 187 Q CB -0.142 28.383 28.738 -0.354 0.000 1.195 187 Q HN 0.359 nan 8.270 nan 0.000 0.426 188 L N 3.912 124.959 121.223 -0.293 0.000 2.316 188 L HA 0.466 4.805 4.340 -0.002 0.000 0.280 188 L C -0.424 176.175 176.870 -0.452 0.000 1.006 188 L CA -0.561 53.999 54.840 -0.468 0.000 0.836 188 L CB 1.874 43.573 42.059 -0.600 0.000 1.221 188 L HN 0.555 nan 8.230 nan 0.000 0.418 189 T N 2.201 116.508 114.554 -0.411 0.000 3.281 189 T HA 0.337 4.686 4.350 -0.002 0.000 0.359 189 T C -0.148 174.415 174.700 -0.228 0.000 1.459 189 T CA -0.377 61.574 62.100 -0.248 0.000 1.114 189 T CB -0.538 68.247 68.868 -0.138 0.000 1.162 189 T HN 0.101 nan 8.240 nan 0.000 0.665 190 Y N 1.952 122.208 120.300 -0.074 0.000 2.511 190 Y HA 0.113 4.662 4.550 -0.002 0.000 0.347 190 Y C 1.641 177.518 175.900 -0.039 0.000 1.257 190 Y CA 0.055 58.130 58.100 -0.042 0.000 1.469 190 Y CB 0.320 38.779 38.460 -0.001 0.000 1.353 190 Y HN 0.802 nan 8.280 nan 0.000 0.617 191 S N 0.074 115.892 115.700 0.197 0.000 3.462 191 S HA -0.298 4.171 4.470 -0.002 0.000 0.370 191 S C 0.986 175.616 174.600 0.051 0.000 1.028 191 S CA 0.726 58.986 58.200 0.100 0.000 1.119 191 S CB -1.973 61.268 63.200 0.068 0.000 0.906 191 S HN 0.688 nan 8.310 nan 0.000 0.471 192 I N 1.502 122.060 120.570 -0.020 0.000 2.657 192 I HA 0.072 4.241 4.170 -0.002 0.000 0.261 192 I C 2.054 178.098 176.117 -0.122 0.000 1.212 192 I CA 1.530 62.735 61.300 -0.158 0.000 1.453 192 I CB -0.917 36.943 38.000 -0.233 0.000 1.092 192 I HN 0.605 nan 8.210 nan 0.000 0.452 193 G N -1.703 107.115 108.800 0.029 0.000 2.623 193 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.214 193 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.214 193 G C 0.479 175.329 174.900 -0.083 0.000 1.138 193 G CA 0.200 45.315 45.100 0.025 0.000 0.794 193 G HN 0.557 nan 8.290 nan 0.000 0.535 194 H N -0.066 118.964 119.070 -0.067 0.000 2.587 194 H HA 0.332 4.886 4.556 -0.003 0.000 0.245 194 H C -0.510 174.782 175.328 -0.060 0.000 1.238 194 H CA -0.554 55.462 56.048 -0.053 0.000 0.963 194 H CB 0.281 30.023 29.762 -0.035 0.000 1.904 194 H HN 0.010 nan 8.280 nan 0.000 0.584 195 T N 1.529 116.071 114.554 -0.020 0.000 2.770 195 T HA 0.322 4.670 4.350 -0.002 0.000 0.283 195 T C -2.464 172.195 174.700 -0.069 0.000 0.988 195 T CA -1.763 60.306 62.100 -0.052 0.000 0.957 195 T CB 1.857 70.652 68.868 -0.121 0.000 0.930 195 T HN 0.022 nan 8.240 nan 0.000 0.443 196 P HA 0.128 nan 4.420 nan 0.000 0.267 196 P C 0.646 177.920 177.300 -0.044 0.000 1.201 196 P CA -0.210 62.867 63.100 -0.038 0.000 0.775 196 P CB 0.394 32.082 31.700 -0.020 0.000 0.854 197 A N 1.823 124.622 122.820 -0.036 0.000 2.070 197 A HA -0.195 4.123 4.320 -0.002 0.000 0.220 197 A C 1.882 179.463 177.584 -0.005 0.000 1.159 197 A CA 1.754 53.775 52.037 -0.026 0.000 0.656 197 A CB -0.916 18.074 19.000 -0.017 0.000 0.800 197 A HN 0.645 nan 8.150 nan 0.000 0.453 198 D N -0.250 120.147 120.400 -0.004 0.000 2.240 198 D HA 0.077 4.716 4.640 -0.002 0.000 0.206 198 D C 2.032 178.340 176.300 0.014 0.000 0.963 198 D CA 0.981 54.986 54.000 0.009 0.000 0.863 198 D CB 0.006 40.810 40.800 0.008 0.000 0.973 198 D HN 0.307 nan 8.370 nan 0.000 0.501 199 A N 1.441 124.261 122.820 0.001 0.000 1.933 199 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 199 A C 2.240 179.831 177.584 0.012 0.000 1.175 199 A CA 0.913 52.953 52.037 0.004 0.000 0.628 199 A CB -0.507 18.486 19.000 -0.011 0.000 0.814 199 A HN 0.196 nan 8.150 nan 0.000 0.444 200 R N -0.573 119.918 120.500 -0.014 0.000 2.193 200 R HA 0.019 4.358 4.340 -0.002 0.000 0.229 200 R C 1.632 178.037 176.300 0.175 0.000 1.110 200 R CA 1.238 57.338 56.100 -0.001 0.000 0.988 200 R CB -0.372 29.858 30.300 -0.117 0.000 0.871 200 R HN 0.566 nan 8.270 nan 0.000 0.458 201 I N 0.474 121.110 120.570 0.111 0.000 2.703 201 I HA -0.157 4.011 4.170 -0.002 0.000 0.259 201 I C 1.944 178.121 176.117 0.098 0.000 1.151 201 I CA 0.657 62.024 61.300 0.111 0.000 1.470 201 I CB -0.042 37.999 38.000 0.068 0.000 1.112 201 I HN 0.095 nan 8.210 nan 0.000 0.437 202 Q N 0.724 120.574 119.800 0.083 0.000 2.083 202 Q HA -0.043 4.296 4.340 -0.002 0.000 0.198 202 Q C 2.282 178.344 176.000 0.104 0.000 0.969 202 Q CA 1.385 57.233 55.803 0.076 0.000 0.838 202 Q CB -0.307 28.464 28.738 0.055 0.000 0.900 202 Q HN 0.505 nan 8.270 nan 0.000 0.436 203 I N 0.440 121.088 120.570 0.129 0.000 2.163 203 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 203 I C 2.100 178.339 176.117 0.202 0.000 1.085 203 I CA 0.798 62.194 61.300 0.161 0.000 1.347 203 I CB -0.284 37.825 38.000 0.183 0.000 1.044 203 I HN 0.150 nan 8.210 nan 0.000 0.408 204 L N 0.556 121.911 121.223 0.221 0.000 2.079 204 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 204 L C 2.496 179.457 176.870 0.152 0.000 1.081 204 L CA 1.863 56.794 54.840 0.151 0.000 0.752 204 L CB -0.839 41.264 42.059 0.072 0.000 0.896 204 L HN 0.216 nan 8.230 nan 0.000 0.433 205 E N -0.764 119.504 120.200 0.114 0.000 2.028 205 E HA -0.115 4.233 4.350 -0.002 0.000 0.191 205 E C 2.121 178.769 176.600 0.081 0.000 0.988 205 E CA 1.160 57.605 56.400 0.076 0.000 0.799 205 E CB -0.700 29.034 29.700 0.056 0.000 0.755 205 E HN 0.532 nan 8.360 nan 0.000 0.447 206 G N 1.280 110.143 108.800 0.106 0.000 2.491 206 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 206 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 206 G C 1.439 176.428 174.900 0.148 0.000 1.180 206 G CA 0.869 46.033 45.100 0.107 0.000 0.774 206 G HN 0.409 nan 8.290 nan 0.000 0.562 207 W N 1.538 122.827 121.300 -0.019 0.000 2.304 207 W HA -0.205 4.454 4.660 -0.002 0.000 0.315 207 W C 2.411 178.897 176.519 -0.055 0.000 1.233 207 W CA 1.790 59.108 57.345 -0.045 0.000 1.261 207 W CB -0.028 29.393 29.460 -0.065 0.000 1.150 207 W HN 0.229 nan 8.180 nan 0.000 0.494 208 K N 0.047 120.386 120.400 -0.102 0.000 2.097 208 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 208 K C 1.947 178.436 176.600 -0.186 0.000 1.049 208 K CA 1.646 57.791 56.287 -0.236 0.000 0.933 208 K CB -0.332 32.101 32.500 -0.112 0.000 0.717 208 K HN -0.095 nan 8.250 nan 0.000 0.442 209 K N 1.587 121.934 120.400 -0.087 0.000 2.026 209 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 209 K C 2.027 178.581 176.600 -0.076 0.000 1.048 209 K CA 1.357 57.611 56.287 -0.056 0.000 0.929 209 K CB -0.146 32.348 32.500 -0.009 0.000 0.713 209 K HN -0.011 nan 8.250 nan 0.000 0.439 210 R N -0.095 120.358 120.500 -0.079 0.000 2.113 210 R HA -0.168 4.171 4.340 -0.002 0.000 0.244 210 R C 1.763 177.960 176.300 -0.172 0.000 1.142 210 R CA 1.768 57.818 56.100 -0.082 0.000 0.953 210 R CB -0.438 29.849 30.300 -0.021 0.000 0.860 210 R HN 0.127 nan 8.270 nan 0.000 0.438 211 L N 1.521 122.532 121.223 -0.353 0.000 2.265 211 L HA -0.097 4.242 4.340 -0.002 0.000 0.215 211 L C 1.968 178.729 176.870 -0.182 0.000 1.117 211 L CA 1.626 56.216 54.840 -0.417 0.000 0.782 211 L CB -0.659 40.999 42.059 -0.668 0.000 0.914 211 L HN 0.294 nan 8.230 nan 0.000 0.441 212 E N -0.430 119.710 120.200 -0.100 0.000 2.204 212 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 212 E C 0.516 177.165 176.600 0.083 0.000 0.989 212 E CA 1.150 57.553 56.400 0.005 0.000 0.824 212 E CB 0.008 29.704 29.700 -0.007 0.000 0.756 212 E HN 0.598 nan 8.360 nan 0.000 0.477 213 N N -0.379 118.363 118.700 0.069 0.000 2.305 213 N HA 0.139 4.877 4.740 -0.002 0.000 0.248 213 N C 0.771 176.369 175.510 0.147 0.000 1.290 213 N CA -0.063 53.059 53.050 0.120 0.000 0.873 213 N CB 0.546 39.080 38.487 0.078 0.000 1.261 213 N HN 0.014 nan 8.380 nan 0.000 0.504 214 I N -0.435 120.217 120.570 0.138 0.000 2.614 214 I HA -0.118 4.051 4.170 -0.002 0.000 0.258 214 I C 1.591 177.838 176.117 0.217 0.000 1.189 214 I CA 0.973 62.337 61.300 0.106 0.000 1.462 214 I CB 0.216 38.199 38.000 -0.028 0.000 1.092 214 I HN 0.460 nan 8.210 nan 0.000 0.442 215 W N 1.582 122.995 121.300 0.188 0.000 2.425 215 W HA -0.182 4.477 4.660 -0.002 0.000 0.277 215 W C 1.048 177.644 176.519 0.129 0.000 1.231 215 W CA 1.062 58.534 57.345 0.211 0.000 1.248 215 W CB -0.004 29.620 29.460 0.273 0.000 1.117 215 W HN 0.248 nan 8.180 nan 0.000 0.568 216 D N 0.433 120.924 120.400 0.151 0.000 2.339 216 D HA 0.004 4.642 4.640 -0.002 0.000 0.217 216 D C 0.150 176.446 176.300 -0.005 0.000 1.050 216 D CA 0.512 54.545 54.000 0.054 0.000 0.856 216 D CB -0.120 40.746 40.800 0.110 0.000 0.922 216 D HN 0.245 nan 8.370 nan 0.000 0.518 217 E N 0.626 120.819 120.200 -0.013 0.000 2.404 217 E HA 0.095 4.444 4.350 -0.002 0.000 0.261 217 E C 0.587 177.165 176.600 -0.038 0.000 1.074 217 E CA 0.187 56.580 56.400 -0.012 0.000 0.917 217 E CB 0.739 30.441 29.700 0.002 0.000 0.965 217 E HN -0.023 nan 8.360 nan 0.000 0.433 218 T N 1.693 116.239 114.554 -0.013 0.000 2.856 218 T HA 0.365 4.713 4.350 -0.002 0.000 0.292 218 T C -2.394 172.309 174.700 0.005 0.000 0.980 218 T CA -1.845 60.251 62.100 -0.007 0.000 1.091 218 T CB 1.043 69.916 68.868 0.009 0.000 0.936 218 T HN 0.094 nan 8.240 nan 0.000 0.503 219 P HA 0.392 nan 4.420 nan 0.000 0.278 219 P C -0.351 176.969 177.300 0.034 0.000 1.266 219 P CA -0.959 62.163 63.100 0.037 0.000 0.807 219 P CB 0.360 32.099 31.700 0.065 0.000 1.094 220 L N 0.453 121.684 121.223 0.013 0.000 2.492 220 L HA 0.020 4.359 4.340 -0.002 0.000 0.280 220 L C 0.117 176.877 176.870 -0.183 0.000 1.240 220 L CA 0.131 54.907 54.840 -0.106 0.000 0.831 220 L CB -0.963 40.969 42.059 -0.211 0.000 1.100 220 L HN 0.352 nan 8.230 nan 0.000 0.505 221 Y N 2.359 122.451 120.300 -0.347 0.000 2.341 221 Y HA 0.513 5.061 4.550 -0.002 0.000 0.340 221 Y C -0.936 174.700 175.900 -0.440 0.000 0.997 221 Y CA -0.607 57.340 58.100 -0.254 0.000 1.149 221 Y CB 0.549 38.940 38.460 -0.114 0.000 1.171 221 Y HN 0.314 nan 8.280 nan 0.000 0.494 222 F N 4.141 123.619 119.950 -0.785 0.000 2.508 222 F HA 0.680 5.205 4.527 -0.002 0.000 0.325 222 F C 0.257 175.588 175.800 -0.782 0.000 1.090 222 F CA -1.213 56.440 58.000 -0.578 0.000 0.945 222 F CB 1.477 40.155 39.000 -0.537 0.000 1.156 222 F HN 0.664 nan 8.300 nan 0.000 0.463 223 A N 3.871 126.656 122.820 -0.058 0.000 2.522 223 A HA 0.374 4.693 4.320 -0.002 0.000 0.256 223 A C -2.355 175.350 177.584 0.202 0.000 1.086 223 A CA -1.085 51.019 52.037 0.110 0.000 0.763 223 A CB -0.847 18.316 19.000 0.273 0.000 1.024 223 A HN 0.437 nan 8.150 nan 0.000 0.502 224 P HA 0.007 nan 4.420 nan 0.000 0.267 224 P C 1.035 178.516 177.300 0.301 0.000 1.201 224 P CA 0.471 63.691 63.100 0.199 0.000 0.775 224 P CB 0.581 32.374 31.700 0.155 0.000 0.854 225 S N -0.078 115.764 115.700 0.238 0.000 2.447 225 S HA -0.142 4.327 4.470 -0.002 0.000 0.233 225 S C 1.769 176.567 174.600 0.330 0.000 1.006 225 S CA 1.098 59.463 58.200 0.276 0.000 0.957 225 S CB -1.218 62.068 63.200 0.144 0.000 0.773 225 S HN 0.557 nan 8.310 nan 0.000 0.507 226 S N 2.563 118.385 115.700 0.204 0.000 2.447 226 S HA 0.068 4.537 4.470 -0.002 0.000 0.233 226 S C 1.651 176.291 174.600 0.068 0.000 1.006 226 S CA 0.635 58.909 58.200 0.124 0.000 0.957 226 S CB -0.947 62.301 63.200 0.081 0.000 0.773 226 S HN 0.587 nan 8.310 nan 0.000 0.507 227 L N -0.200 121.033 121.223 0.016 0.000 2.622 227 L HA 0.264 4.603 4.340 -0.002 0.000 0.233 227 L C -0.250 176.298 176.870 -0.537 0.000 1.156 227 L CA 0.238 54.890 54.840 -0.313 0.000 0.866 227 L CB -0.569 41.166 42.059 -0.540 0.000 0.980 227 L HN 0.260 nan 8.230 nan 0.000 0.448 228 F N -1.262 118.687 119.950 -0.001 0.000 2.532 228 F HA 0.315 4.841 4.527 -0.002 0.000 0.321 228 F C 0.253 176.054 175.800 0.002 0.000 1.089 228 F CA -1.253 56.753 58.000 0.009 0.000 0.926 228 F CB 1.139 40.167 39.000 0.046 0.000 1.168 228 F HN -0.208 nan 8.300 nan 0.000 0.459 229 D N 3.707 124.192 120.400 0.141 0.000 2.344 229 D HA 0.191 4.830 4.640 -0.002 0.000 0.253 229 D C -0.128 176.136 176.300 -0.061 0.000 1.255 229 D CA 0.185 54.202 54.000 0.028 0.000 0.894 229 D CB 1.065 41.857 40.800 -0.013 0.000 1.067 229 D HN 0.402 nan 8.370 nan 0.000 0.492 230 L N 4.182 125.348 121.223 -0.095 0.000 2.399 230 L HA 0.171 4.509 4.340 -0.002 0.000 0.257 230 L C -0.010 176.496 176.870 -0.606 0.000 1.236 230 L CA -0.356 54.322 54.840 -0.270 0.000 1.144 230 L CB -0.865 41.210 42.059 0.025 0.000 1.379 230 L HN 0.372 nan 8.230 nan 0.000 0.414 231 N N -0.868 117.141 118.700 -1.151 0.000 3.348 231 N HA 0.162 4.901 4.740 -0.002 0.000 0.233 231 N C -0.139 174.994 175.510 -0.627 0.000 1.440 231 N CA -0.859 51.699 53.050 -0.821 0.000 0.887 231 N CB 0.300 38.642 38.487 -0.241 0.000 1.410 231 N HN -0.099 nan 8.380 nan 0.000 0.502 232 F N 0.040 119.886 119.950 -0.175 0.000 2.502 232 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 232 F C 2.228 178.042 175.800 0.023 0.000 1.111 232 F CA 0.696 58.754 58.000 0.098 0.000 1.445 232 F CB 0.102 39.196 39.000 0.157 0.000 1.081 232 F HN 0.532 nan 8.300 nan 0.000 0.558 233 Q N -0.330 119.540 119.800 0.117 0.000 2.046 233 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 233 Q C 2.359 178.375 176.000 0.025 0.000 0.975 233 Q CA 1.470 57.312 55.803 0.064 0.000 0.836 233 Q CB -0.305 28.449 28.738 0.027 0.000 0.896 233 Q HN 0.394 nan 8.270 nan 0.000 0.428 234 A N -0.421 122.381 122.820 -0.030 0.000 2.218 234 A HA 0.306 4.625 4.320 -0.002 0.000 0.209 234 A C 1.412 178.996 177.584 0.000 0.000 1.168 234 A CA 0.794 52.819 52.037 -0.021 0.000 0.804 234 A CB -0.015 18.961 19.000 -0.041 0.000 0.834 234 A HN 0.480 nan 8.150 nan 0.000 0.482 235 G N -2.158 106.634 108.800 -0.013 0.000 2.136 235 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.242 235 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.242 235 G C 0.397 175.428 174.900 0.218 0.000 0.989 235 G CA -0.052 45.085 45.100 0.062 0.000 0.682 235 G HN 0.920 nan 8.290 nan 0.000 0.522 236 F N -3.009 116.939 119.950 -0.003 0.000 3.057 236 F HA -0.196 4.330 4.527 -0.002 0.000 0.287 236 F C 1.107 176.994 175.800 0.146 0.000 0.834 236 F CA 0.737 58.767 58.000 0.050 0.000 1.147 236 F CB -1.544 37.444 39.000 -0.020 0.000 1.245 236 F HN 0.353 nan 8.300 nan 0.000 0.509 237 L N -0.232 121.133 121.223 0.238 0.000 2.439 237 L HA 0.378 4.717 4.340 -0.002 0.000 0.259 237 L C 0.790 177.814 176.870 0.256 0.000 1.129 237 L CA -0.528 54.463 54.840 0.252 0.000 0.803 237 L CB 0.511 42.647 42.059 0.128 0.000 1.161 237 L HN 0.171 nan 8.230 nan 0.000 0.462 238 M N 1.547 121.234 119.600 0.145 0.000 2.238 238 M HA 0.090 4.569 4.480 -0.002 0.000 0.350 238 M C 0.117 176.342 176.300 -0.126 0.000 1.321 238 M CA 0.043 55.215 55.300 -0.212 0.000 1.097 238 M CB 0.072 32.465 32.600 -0.345 0.000 1.713 238 M HN 0.370 nan 8.290 nan 0.000 0.455 239 K N 3.381 123.689 120.400 -0.153 0.000 2.559 239 K HA -0.124 4.195 4.320 -0.002 0.000 0.279 239 K C 0.869 177.421 176.600 -0.080 0.000 0.967 239 K CA 0.166 56.400 56.287 -0.089 0.000 1.000 239 K CB 0.369 32.816 32.500 -0.089 0.000 0.890 239 K HN 0.617 nan 8.250 nan 0.000 0.501 240 K N 2.871 123.242 120.400 -0.049 0.000 2.097 240 K HA -0.187 4.132 4.320 -0.002 0.000 0.205 240 K C 1.594 178.168 176.600 -0.044 0.000 1.050 240 K CA 1.642 57.906 56.287 -0.039 0.000 0.938 240 K CB 0.173 32.658 32.500 -0.024 0.000 0.718 240 K HN 0.663 nan 8.250 nan 0.000 0.442 241 E N 0.692 120.865 120.200 -0.044 0.000 2.077 241 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 241 E C 2.096 178.664 176.600 -0.053 0.000 0.989 241 E CA 1.228 57.604 56.400 -0.041 0.000 0.800 241 E CB -0.662 29.017 29.700 -0.034 0.000 0.746 241 E HN 0.153 nan 8.360 nan 0.000 0.452 242 V N 1.850 121.717 119.914 -0.080 0.000 2.323 242 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 242 V C 2.577 178.612 176.094 -0.099 0.000 1.041 242 V CA 1.961 64.197 62.300 -0.105 0.000 1.025 242 V CB -0.697 31.018 31.823 -0.179 0.000 0.656 242 V HN 0.217 nan 8.190 nan 0.000 0.451 243 Q N -0.540 119.201 119.800 -0.099 0.000 2.439 243 Q HA -0.209 4.130 4.340 -0.002 0.000 0.211 243 Q C 1.637 177.607 176.000 -0.050 0.000 0.978 243 Q CA 1.202 56.960 55.803 -0.076 0.000 0.897 243 Q CB -0.102 28.599 28.738 -0.061 0.000 0.956 243 Q HN 0.639 nan 8.270 nan 0.000 0.483 244 D N 0.546 120.919 120.400 -0.046 0.000 2.269 244 D HA -0.069 4.570 4.640 -0.002 0.000 0.220 244 D C 1.310 177.593 176.300 -0.029 0.000 0.962 244 D CA 0.694 54.675 54.000 -0.032 0.000 0.884 244 D CB 0.112 40.895 40.800 -0.028 0.000 1.023 244 D HN 0.286 nan 8.370 nan 0.000 0.484 245 E N 0.889 121.070 120.200 -0.031 0.000 2.331 245 E HA -0.152 4.197 4.350 -0.002 0.000 0.199 245 E C 1.232 177.820 176.600 -0.021 0.000 1.008 245 E CA 0.684 57.070 56.400 -0.024 0.000 0.843 245 E CB 0.066 29.751 29.700 -0.025 0.000 0.761 245 E HN 0.292 nan 8.360 nan 0.000 0.507 246 E N 0.424 120.608 120.200 -0.026 0.000 2.452 246 E HA 0.018 4.366 4.350 -0.002 0.000 0.197 246 E C 1.543 178.132 176.600 -0.018 0.000 1.022 246 E CA -0.014 56.374 56.400 -0.019 0.000 0.890 246 E CB 0.201 29.886 29.700 -0.026 0.000 0.918 246 E HN 0.068 nan 8.360 nan 0.000 0.496 247 K N 1.942 122.330 120.400 -0.021 0.000 2.127 247 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 247 K C 1.392 177.979 176.600 -0.021 0.000 1.047 247 K CA 1.329 57.604 56.287 -0.020 0.000 0.927 247 K CB -0.099 32.389 32.500 -0.019 0.000 0.716 247 K HN 0.230 nan 8.250 nan 0.000 0.450 248 N N 0.138 118.827 118.700 -0.018 0.000 2.184 248 N HA -0.041 4.698 4.740 -0.002 0.000 0.206 248 N C 0.044 175.544 175.510 -0.018 0.000 1.151 248 N CA -0.157 52.881 53.050 -0.020 0.000 0.878 248 N CB 0.260 38.737 38.487 -0.016 0.000 1.014 248 N HN -0.165 nan 8.380 nan 0.000 0.512 249 K N 1.883 122.277 120.400 -0.009 0.000 2.276 249 K HA 0.139 4.458 4.320 -0.002 0.000 0.283 249 K C 1.001 177.587 176.600 -0.023 0.000 1.044 249 K CA -0.325 55.967 56.287 0.008 0.000 0.944 249 K CB 1.628 34.147 32.500 0.031 0.000 1.012 249 K HN -0.080 nan 8.250 nan 0.000 0.472 250 K N 3.276 123.636 120.400 -0.066 0.000 2.228 250 K HA 0.093 4.412 4.320 -0.002 0.000 0.202 250 K C -0.500 175.871 176.600 -0.383 0.000 1.051 250 K CA 1.073 57.205 56.287 -0.258 0.000 0.960 250 K CB -0.025 32.230 32.500 -0.409 0.000 0.743 250 K HN 0.470 nan 8.250 nan 0.000 0.458 251 F N 0.541 120.486 119.950 -0.007 0.000 2.443 251 F HA 0.478 5.004 4.527 -0.002 0.000 0.335 251 F C 1.304 177.110 175.800 0.010 0.000 1.104 251 F CA -0.838 57.162 58.000 -0.000 0.000 1.013 251 F CB 1.248 40.241 39.000 -0.013 0.000 1.136 251 F HN 0.034 nan 8.300 nan 0.000 0.470 252 G N 2.130 111.054 108.800 0.206 0.000 2.744 252 G HA2 0.091 4.049 3.960 -0.002 0.000 0.257 252 G HA3 0.091 4.049 3.960 -0.002 0.000 0.257 252 G C 0.849 175.846 174.900 0.162 0.000 1.244 252 G CA -0.436 44.757 45.100 0.155 0.000 0.916 252 G HN 0.745 nan 8.290 nan 0.000 0.564 253 L N -0.865 120.458 121.223 0.167 0.000 2.202 253 L HA 0.166 4.505 4.340 -0.002 0.000 0.205 253 L C 1.251 178.283 176.870 0.270 0.000 1.083 253 L CA 0.761 55.734 54.840 0.223 0.000 0.790 253 L CB -0.121 42.102 42.059 0.275 0.000 0.942 253 L HN 0.389 nan 8.230 nan 0.000 0.452 254 S N -2.417 113.402 115.700 0.198 0.000 2.705 254 S HA 0.289 4.757 4.470 -0.002 0.000 0.280 254 S C 0.654 175.176 174.600 -0.130 0.000 1.174 254 S CA -0.700 57.540 58.200 0.067 0.000 0.823 254 S CB 2.168 65.412 63.200 0.073 0.000 1.162 254 S HN -0.233 nan 8.310 nan 0.000 0.487 255 V N 1.310 120.980 119.914 -0.406 0.000 2.323 255 V HA -0.007 4.111 4.120 -0.002 0.000 0.244 255 V C 2.404 178.045 176.094 -0.755 0.000 1.041 255 V CA 2.438 64.435 62.300 -0.504 0.000 1.025 255 V CB -1.120 30.420 31.823 -0.473 0.000 0.656 255 V HN 0.988 nan 8.190 nan 0.000 0.451 256 G N -0.957 106.851 108.800 -1.653 0.000 2.394 256 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.215 256 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.215 256 G C 0.912 175.496 174.900 -0.527 0.000 1.165 256 G CA 0.251 44.617 45.100 -1.224 0.000 0.784 256 G HN 0.596 nan 8.290 nan 0.000 0.535 257 H N 0.332 119.284 119.070 -0.196 0.000 2.483 257 H HA 0.210 4.765 4.556 -0.002 0.000 0.224 257 H C 1.066 176.367 175.328 -0.043 0.000 1.690 257 H CA 0.033 56.059 56.048 -0.035 0.000 1.217 257 H CB -0.149 29.692 29.762 0.133 0.000 1.619 257 H HN 0.745 nan 8.280 nan 0.000 0.528 258 H N -0.779 118.286 119.070 -0.008 0.000 2.544 258 H HA 0.107 4.662 4.556 -0.002 0.000 0.269 258 H C 1.184 176.530 175.328 0.030 0.000 0.970 258 H CA 0.094 56.139 56.048 -0.005 0.000 1.219 258 H CB 0.218 29.942 29.762 -0.064 0.000 1.421 258 H HN 0.231 nan 8.280 nan 0.000 0.555 259 L N -0.133 120.869 121.223 -0.369 0.000 4.179 259 L HA -0.272 4.067 4.340 -0.002 0.000 0.418 259 L C 1.422 178.221 176.870 -0.118 0.000 1.168 259 L CA 0.578 55.293 54.840 -0.208 0.000 0.972 259 L CB -2.294 39.733 42.059 -0.053 0.000 2.005 259 L HN 0.820 nan 8.230 nan 0.000 0.935 260 G N -1.101 107.662 108.800 -0.062 0.000 2.184 260 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.264 260 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.264 260 G C 0.449 175.421 174.900 0.119 0.000 0.975 260 G CA 1.039 46.211 45.100 0.120 0.000 0.642 260 G HN 0.523 nan 8.290 nan 0.000 0.536 261 K N -0.108 120.366 120.400 0.124 0.000 2.583 261 K HA 0.657 4.976 4.320 -0.002 0.000 0.263 261 K C 0.412 177.060 176.600 0.079 0.000 1.038 261 K CA -0.476 55.844 56.287 0.055 0.000 1.031 261 K CB 0.649 33.156 32.500 0.012 0.000 1.399 261 K HN 0.067 nan 8.250 nan 0.000 0.531 262 S N 0.779 116.484 115.700 0.009 0.000 2.565 262 S HA 0.228 4.697 4.470 -0.002 0.000 0.276 262 S C 0.178 174.900 174.600 0.204 0.000 1.326 262 S CA -0.518 57.720 58.200 0.063 0.000 1.045 262 S CB 0.096 63.272 63.200 -0.039 0.000 0.918 262 S HN 0.247 nan 8.310 nan 0.000 0.505 263 I N 4.803 125.462 120.570 0.149 0.000 2.496 263 I HA 0.199 4.368 4.170 -0.002 0.000 0.285 263 I C -2.089 174.127 176.117 0.164 0.000 1.080 263 I CA -2.144 59.230 61.300 0.123 0.000 1.404 263 I CB 0.495 38.501 38.000 0.010 0.000 1.403 263 I HN 0.338 nan 8.210 nan 0.000 0.539 264 P HA 0.047 nan 4.420 nan 0.000 0.267 264 P C -0.401 176.847 177.300 -0.086 0.000 1.209 264 P CA -0.194 62.851 63.100 -0.092 0.000 0.763 264 P CB 0.163 31.788 31.700 -0.125 0.000 0.816 265 T N 3.866 118.345 114.554 -0.125 0.000 2.819 265 T HA -0.090 4.259 4.350 -0.002 0.000 0.282 265 T C 0.530 175.201 174.700 -0.047 0.000 1.013 265 T CA 0.656 62.719 62.100 -0.061 0.000 1.159 265 T CB -0.597 68.228 68.868 -0.072 0.000 1.007 265 T HN 0.547 nan 8.240 nan 0.000 0.514 266 D N 1.799 122.195 120.400 -0.007 0.000 2.701 266 D HA -0.189 4.450 4.640 -0.002 0.000 0.235 266 D C 1.096 177.395 176.300 -0.002 0.000 1.155 266 D CA 0.687 54.692 54.000 0.008 0.000 0.649 266 D CB -1.149 39.656 40.800 0.008 0.000 1.050 266 D HN 0.790 nan 8.370 nan 0.000 0.425 267 N N -0.011 118.688 118.700 -0.001 0.000 2.149 267 N HA -0.193 4.546 4.740 -0.002 0.000 0.188 267 N C 1.418 176.926 175.510 -0.004 0.000 1.019 267 N CA 1.294 54.343 53.050 -0.002 0.000 0.857 267 N CB 0.204 38.700 38.487 0.016 0.000 0.997 267 N HN 0.129 nan 8.380 nan 0.000 0.426 268 Q N -0.713 119.115 119.800 0.047 0.000 2.356 268 Q HA 0.229 4.568 4.340 -0.002 0.000 0.205 268 Q C 1.245 177.279 176.000 0.057 0.000 0.901 268 Q CA 0.252 56.101 55.803 0.077 0.000 0.938 268 Q CB 0.714 29.567 28.738 0.191 0.000 1.081 268 Q HN 0.565 nan 8.270 nan 0.000 0.517 269 I N -0.760 119.834 120.570 0.041 0.000 3.718 269 I HA 0.048 4.217 4.170 -0.002 0.000 0.297 269 I C 0.149 176.280 176.117 0.023 0.000 1.220 269 I CA 0.314 61.637 61.300 0.038 0.000 1.381 269 I CB 0.641 38.673 38.000 0.054 0.000 1.238 269 I HN -0.237 nan 8.210 nan 0.000 0.448 270 K N 2.002 122.409 120.400 0.011 0.000 2.376 270 K HA 0.585 4.904 4.320 -0.002 0.000 0.257 270 K C -0.392 176.202 176.600 -0.009 0.000 0.939 270 K CA -0.408 55.881 56.287 0.003 0.000 0.809 270 K CB 2.082 34.582 32.500 -0.001 0.000 1.121 270 K HN 0.010 nan 8.250 nan 0.000 0.425 271 A N 0.000 122.818 122.820 -0.003 0.000 2.254 271 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 271 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 271 A CB 0.000 19.005 19.000 0.008 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486