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 2vt5_1_E DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.323 176.300 0.038 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.820 40.800 0.033 0.000 0.688 10 V N 2.842 122.779 119.914 0.037 0.000 2.788 10 V HA 0.348 4.469 4.120 0.001 0.000 0.307 10 V C -0.317 175.821 176.094 0.073 0.000 1.069 10 V CA 0.525 62.853 62.300 0.047 0.000 1.173 10 V CB 0.896 32.743 31.823 0.041 0.000 0.925 10 V HN 0.596 nan 8.190 nan 0.000 0.492 11 N N 2.267 121.026 118.700 0.097 0.000 2.264 11 N HA 0.554 5.295 4.740 0.001 0.000 0.288 11 N C -0.694 174.937 175.510 0.203 0.000 1.094 11 N CA 0.033 53.176 53.050 0.156 0.000 0.817 11 N CB 2.494 41.103 38.487 0.203 0.000 1.604 11 N HN 0.924 nan 8.380 nan 0.000 0.473 12 T N -0.711 113.974 114.554 0.218 0.000 2.937 12 T HA 0.357 4.707 4.350 0.001 0.000 0.283 12 T C 1.249 176.084 174.700 0.226 0.000 1.012 12 T CA -0.634 61.603 62.100 0.228 0.000 0.997 12 T CB 1.047 69.995 68.868 0.134 0.000 1.136 12 T HN 0.247 nan 8.240 nan 0.000 0.551 13 L N 1.025 122.241 121.223 -0.012 0.000 2.046 13 L HA 0.031 4.371 4.340 0.001 0.000 0.208 13 L C 2.626 179.419 176.870 -0.128 0.000 1.077 13 L CA 2.257 56.817 54.840 -0.466 0.000 0.747 13 L CB -1.402 40.201 42.059 -0.760 0.000 0.896 13 L HN 0.973 nan 8.230 nan 0.000 0.432 14 T N -0.422 114.110 114.554 -0.037 0.000 2.684 14 T HA -0.248 4.103 4.350 0.001 0.000 0.267 14 T C 1.992 176.711 174.700 0.032 0.000 1.036 14 T CA 1.756 63.851 62.100 -0.008 0.000 1.148 14 T CB -0.351 68.522 68.868 0.008 0.000 0.863 14 T HN 0.366 nan 8.240 nan 0.000 0.436 15 R N -0.080 120.465 120.500 0.075 0.000 2.075 15 R HA -0.056 4.285 4.340 0.001 0.000 0.232 15 R C 2.289 178.659 176.300 0.117 0.000 1.126 15 R CA 1.290 57.442 56.100 0.087 0.000 0.963 15 R CB -0.491 29.871 30.300 0.103 0.000 0.858 15 R HN 0.424 nan 8.270 nan 0.000 0.435 16 F N 0.730 120.707 119.950 0.046 0.000 2.134 16 F HA -0.166 4.361 4.527 0.001 0.000 0.299 16 F C 1.899 177.722 175.800 0.038 0.000 1.097 16 F CA 1.403 59.453 58.000 0.084 0.000 1.264 16 F CB -0.118 39.016 39.000 0.223 0.000 1.001 16 F HN -0.182 nan 8.300 nan 0.000 0.479 17 V N 0.542 120.542 119.914 0.143 0.000 2.379 17 V HA -0.300 3.820 4.120 0.001 0.000 0.245 17 V C 2.358 178.417 176.094 -0.059 0.000 1.044 17 V CA 2.021 64.338 62.300 0.028 0.000 1.036 17 V CB -0.476 31.360 31.823 0.021 0.000 0.664 17 V HN 0.529 nan 8.190 nan 0.000 0.453 18 M N 0.023 119.600 119.600 -0.039 0.000 2.254 18 M HA -0.138 4.343 4.480 0.001 0.000 0.265 18 M C 2.013 178.275 176.300 -0.063 0.000 1.066 18 M CA 1.832 57.107 55.300 -0.042 0.000 1.123 18 M CB -0.005 32.583 32.600 -0.021 0.000 1.388 18 M HN 0.295 nan 8.290 nan 0.000 0.425 19 E N 0.291 120.435 120.200 -0.094 0.000 2.158 19 E HA -0.146 4.204 4.350 0.001 0.000 0.191 19 E C 1.753 178.258 176.600 -0.158 0.000 0.982 19 E CA 1.129 57.462 56.400 -0.111 0.000 0.823 19 E CB -0.047 29.591 29.700 -0.103 0.000 0.766 19 E HN 0.428 nan 8.360 nan 0.000 0.468 20 E N -0.143 119.907 120.200 -0.250 0.000 2.085 20 E HA -0.131 4.220 4.350 0.001 0.000 0.194 20 E C 1.991 178.526 176.600 -0.109 0.000 0.994 20 E CA 1.273 57.538 56.400 -0.225 0.000 0.801 20 E CB -0.703 28.827 29.700 -0.283 0.000 0.743 20 E HN 0.426 nan 8.360 nan 0.000 0.453 21 G N 0.767 109.518 108.800 -0.082 0.000 2.408 21 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 21 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 21 G C 1.724 176.606 174.900 -0.031 0.000 1.150 21 G CA 0.531 45.607 45.100 -0.040 0.000 0.776 21 G HN 0.203 nan 8.290 nan 0.000 0.542 22 R N 0.294 120.769 120.500 -0.041 0.000 2.073 22 R HA 0.077 4.417 4.340 0.001 0.000 0.229 22 R C 2.527 178.810 176.300 -0.029 0.000 1.120 22 R CA 1.111 57.193 56.100 -0.030 0.000 0.967 22 R CB -0.193 30.088 30.300 -0.031 0.000 0.862 22 R HN 0.237 nan 8.270 nan 0.000 0.436 23 K N 0.257 120.631 120.400 -0.042 0.000 2.211 23 K HA -0.106 4.215 4.320 0.001 0.000 0.204 23 K C 1.822 178.409 176.600 -0.022 0.000 1.047 23 K CA 1.396 57.661 56.287 -0.036 0.000 0.935 23 K CB 0.006 32.474 32.500 -0.053 0.000 0.728 23 K HN 0.179 nan 8.250 nan 0.000 0.452 24 A N 0.422 123.231 122.820 -0.019 0.000 2.147 24 A HA 0.056 4.377 4.320 0.001 0.000 0.211 24 A C 0.454 178.040 177.584 0.003 0.000 1.160 24 A CA 0.126 52.161 52.037 -0.003 0.000 0.781 24 A CB 0.015 19.018 19.000 0.005 0.000 0.842 24 A HN 0.291 nan 8.150 nan 0.000 0.475 25 R N -1.285 119.214 120.500 -0.001 0.000 3.770 25 R HA -0.154 4.187 4.340 0.001 0.000 0.305 25 R C 0.719 177.025 176.300 0.011 0.000 1.184 25 R CA 0.183 56.284 56.100 0.002 0.000 0.823 25 R CB -2.473 27.829 30.300 0.003 0.000 1.285 25 R HN 0.626 nan 8.270 nan 0.000 0.499 26 G N -0.073 108.736 108.800 0.016 0.000 2.667 26 G HA2 0.166 4.127 3.960 0.001 0.000 0.250 26 G HA3 0.166 4.127 3.960 0.001 0.000 0.250 26 G C 1.254 176.171 174.900 0.028 0.000 1.212 26 G CA 0.151 45.270 45.100 0.032 0.000 0.874 26 G HN 0.277 nan 8.290 nan 0.000 0.561 27 T N -2.812 111.766 114.554 0.041 0.000 3.007 27 T HA 0.239 4.589 4.350 0.001 0.000 0.270 27 T C 1.850 176.569 174.700 0.032 0.000 1.107 27 T CA 1.193 63.313 62.100 0.034 0.000 1.118 27 T CB -0.030 68.863 68.868 0.042 0.000 0.889 27 T HN 2.110 nan 8.240 nan 0.000 0.506 28 G N 0.801 109.624 108.800 0.039 0.000 2.195 28 G HA2 -0.268 3.693 3.960 0.001 0.000 0.224 28 G HA3 -0.268 3.693 3.960 0.001 0.000 0.224 28 G C 0.605 175.531 174.900 0.043 0.000 0.990 28 G CA 0.536 45.652 45.100 0.027 0.000 0.639 28 G HN 0.561 nan 8.290 nan 0.000 0.514 29 E N -0.336 119.919 120.200 0.092 0.000 2.072 29 E HA -0.011 4.340 4.350 0.001 0.000 0.191 29 E C 2.443 179.101 176.600 0.097 0.000 0.985 29 E CA 1.442 57.929 56.400 0.145 0.000 0.801 29 E CB -0.126 29.720 29.700 0.242 0.000 0.750 29 E HN 0.489 nan 8.360 nan 0.000 0.452 30 L N 0.744 121.994 121.223 0.045 0.000 2.083 30 L HA -0.133 4.207 4.340 0.001 0.000 0.209 30 L C 2.214 178.992 176.870 -0.154 0.000 1.083 30 L CA 1.969 56.670 54.840 -0.231 0.000 0.752 30 L CB -0.863 41.057 42.059 -0.232 0.000 0.899 30 L HN 0.117 nan 8.230 nan 0.000 0.433 31 T N -0.730 113.783 114.554 -0.070 0.000 2.684 31 T HA -0.200 4.151 4.350 0.001 0.000 0.267 31 T C 1.837 176.500 174.700 -0.062 0.000 1.036 31 T CA 1.523 63.586 62.100 -0.061 0.000 1.148 31 T CB -0.151 68.697 68.868 -0.034 0.000 0.863 31 T HN 0.375 nan 8.240 nan 0.000 0.436 32 Q N 0.429 120.211 119.800 -0.031 0.000 2.135 32 Q HA -0.065 4.275 4.340 0.001 0.000 0.204 32 Q C 2.400 178.372 176.000 -0.047 0.000 0.981 32 Q CA 0.979 56.772 55.803 -0.016 0.000 0.856 32 Q CB -0.699 28.057 28.738 0.031 0.000 0.902 32 Q HN 0.410 nan 8.270 nan 0.000 0.425 33 L N 0.052 121.228 121.223 -0.077 0.000 2.056 33 L HA -0.091 4.250 4.340 0.001 0.000 0.207 33 L C 1.995 178.750 176.870 -0.191 0.000 1.078 33 L CA 1.529 56.294 54.840 -0.125 0.000 0.749 33 L CB -0.975 40.981 42.059 -0.171 0.000 0.901 33 L HN 0.142 nan 8.230 nan 0.000 0.433 34 L N -0.192 120.910 121.223 -0.202 0.000 2.072 34 L HA -0.153 4.187 4.340 0.001 0.000 0.205 34 L C 2.395 179.134 176.870 -0.217 0.000 1.079 34 L CA 0.928 55.621 54.840 -0.245 0.000 0.752 34 L CB -0.738 41.197 42.059 -0.207 0.000 0.906 34 L HN 0.334 nan 8.230 nan 0.000 0.436 35 N N -0.150 118.464 118.700 -0.143 0.000 2.061 35 N HA -0.180 4.561 4.740 0.001 0.000 0.193 35 N C 2.008 177.458 175.510 -0.100 0.000 1.030 35 N CA 1.809 54.798 53.050 -0.101 0.000 0.856 35 N CB -0.471 37.981 38.487 -0.059 0.000 1.023 35 N HN 0.169 nan 8.380 nan 0.000 0.424 36 S N 0.810 116.448 115.700 -0.105 0.000 2.368 36 S HA -0.059 4.411 4.470 0.001 0.000 0.225 36 S C 1.915 176.424 174.600 -0.152 0.000 1.030 36 S CA 0.441 58.581 58.200 -0.101 0.000 0.999 36 S CB -0.320 62.828 63.200 -0.087 0.000 0.844 36 S HN 0.165 nan 8.310 nan 0.000 0.459 37 L N 1.748 122.832 121.223 -0.232 0.000 1.994 37 L HA -0.108 4.232 4.340 0.001 0.000 0.208 37 L C 2.674 179.392 176.870 -0.254 0.000 1.071 37 L CA 1.717 56.361 54.840 -0.327 0.000 0.745 37 L CB -1.133 40.605 42.059 -0.535 0.000 0.892 37 L HN 0.563 nan 8.230 nan 0.000 0.431 38 C N -1.144 118.015 119.300 -0.235 0.000 2.398 38 C HA -0.238 4.223 4.460 0.001 0.000 0.276 38 C C 2.699 177.734 174.990 0.074 0.000 1.222 38 C CA 1.850 60.797 59.018 -0.118 0.000 1.746 38 C CB -1.262 26.399 27.740 -0.131 0.000 2.039 38 C HN 0.644 nan 8.230 nan 0.000 0.470 39 T N 1.100 115.660 114.554 0.009 0.000 2.720 39 T HA -0.062 4.288 4.350 0.001 0.000 0.268 39 T C 2.217 176.920 174.700 0.006 0.000 1.037 39 T CA 1.952 64.063 62.100 0.018 0.000 1.144 39 T CB -0.610 68.248 68.868 -0.016 0.000 0.864 39 T HN 0.792 nan 8.240 nan 0.000 0.444 40 A N 0.917 123.713 122.820 -0.039 0.000 1.902 40 A HA -0.034 4.287 4.320 0.001 0.000 0.217 40 A C 2.593 180.181 177.584 0.007 0.000 1.181 40 A CA 1.296 53.301 52.037 -0.053 0.000 0.623 40 A CB -1.000 17.923 19.000 -0.130 0.000 0.818 40 A HN 0.349 nan 8.150 nan 0.000 0.443 41 V N 0.370 120.321 119.914 0.060 0.000 2.295 41 V HA -0.296 3.824 4.120 0.001 0.000 0.246 41 V C 2.453 178.708 176.094 0.268 0.000 1.049 41 V CA 2.398 64.829 62.300 0.219 0.000 1.024 41 V CB -0.710 31.244 31.823 0.219 0.000 0.648 41 V HN 0.553 nan 8.190 nan 0.000 0.447 42 K N 0.251 120.790 120.400 0.230 0.000 2.103 42 K HA -0.152 4.169 4.320 0.001 0.000 0.207 42 K C 2.283 178.897 176.600 0.025 0.000 1.048 42 K CA 1.495 57.846 56.287 0.106 0.000 0.930 42 K CB -0.418 32.099 32.500 0.028 0.000 0.716 42 K HN 0.491 nan 8.250 nan 0.000 0.444 43 A N 1.376 124.202 122.820 0.008 0.000 1.930 43 A HA -0.130 4.191 4.320 0.001 0.000 0.217 43 A C 2.118 179.662 177.584 -0.068 0.000 1.175 43 A CA 1.211 53.229 52.037 -0.031 0.000 0.627 43 A CB -0.483 18.497 19.000 -0.032 0.000 0.815 43 A HN 0.153 nan 8.150 nan 0.000 0.443 44 I N -0.911 119.607 120.570 -0.087 0.000 2.202 44 I HA -0.214 3.956 4.170 0.001 0.000 0.242 44 I C 2.812 178.697 176.117 -0.387 0.000 1.091 44 I CA 1.464 62.631 61.300 -0.222 0.000 1.368 44 I CB -0.317 37.544 38.000 -0.232 0.000 1.058 44 I HN 0.372 nan 8.210 nan 0.000 0.410 45 S N -0.084 115.414 115.700 -0.338 0.000 2.374 45 S HA -0.289 4.181 4.470 0.001 0.000 0.227 45 S C 2.283 176.804 174.600 -0.132 0.000 1.037 45 S CA 2.260 60.319 58.200 -0.236 0.000 1.024 45 S CB -0.418 62.861 63.200 0.132 0.000 0.861 45 S HN 0.513 nan 8.310 nan 0.000 0.456 46 S N 0.324 115.970 115.700 -0.088 0.000 2.383 46 S HA 0.077 4.547 4.470 0.001 0.000 0.227 46 S C 2.024 176.584 174.600 -0.066 0.000 1.026 46 S CA 1.289 59.453 58.200 -0.060 0.000 0.981 46 S CB -0.668 62.505 63.200 -0.046 0.000 0.818 46 S HN 0.674 nan 8.310 nan 0.000 0.472 47 A N 1.030 123.795 122.820 -0.091 0.000 1.855 47 A HA 0.047 4.368 4.320 0.001 0.000 0.215 47 A C 2.363 179.897 177.584 -0.084 0.000 1.191 47 A CA 1.680 53.670 52.037 -0.078 0.000 0.613 47 A CB -1.205 17.744 19.000 -0.085 0.000 0.829 47 A HN 0.440 nan 8.150 nan 0.000 0.442 48 V N 0.035 119.860 119.914 -0.149 0.000 2.324 48 V HA -0.257 3.864 4.120 0.001 0.000 0.250 48 V C 2.513 178.570 176.094 -0.060 0.000 1.060 48 V CA 2.348 64.570 62.300 -0.131 0.000 1.042 48 V CB -0.794 30.878 31.823 -0.251 0.000 0.650 48 V HN 0.466 nan 8.190 nan 0.000 0.450 49 R N -0.016 120.452 120.500 -0.053 0.000 2.339 49 R HA 0.055 4.395 4.340 0.001 0.000 0.199 49 R C 0.762 177.054 176.300 -0.013 0.000 1.018 49 R CA 0.099 56.188 56.100 -0.018 0.000 1.036 49 R CB -0.306 29.989 30.300 -0.009 0.000 0.899 49 R HN 0.300 nan 8.270 nan 0.000 0.473 50 K N -1.897 118.495 120.400 -0.015 0.000 3.251 50 K HA -0.161 4.159 4.320 0.001 0.000 0.282 50 K C -0.553 176.054 176.600 0.011 0.000 1.201 50 K CA 0.924 57.213 56.287 0.004 0.000 0.827 50 K CB -2.546 29.957 32.500 0.006 0.000 1.286 50 K HN 0.330 nan 8.250 nan 0.000 0.503 51 A N 0.147 122.968 122.820 0.002 0.000 2.488 51 A HA 0.484 4.804 4.320 0.001 0.000 0.249 51 A C 1.562 179.163 177.584 0.028 0.000 1.083 51 A CA 1.247 53.290 52.037 0.011 0.000 0.768 51 A CB 0.099 19.096 19.000 -0.004 0.000 1.017 51 A HN 1.215 nan 8.150 nan 0.000 0.496 52 G N 1.726 110.563 108.800 0.063 0.000 2.175 52 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 52 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 52 G C 0.846 175.841 174.900 0.157 0.000 0.982 52 G CA 0.410 45.576 45.100 0.110 0.000 0.641 52 G HN 1.110 nan 8.290 nan 0.000 0.527 53 I N 0.782 121.425 120.570 0.121 0.000 2.614 53 I HA 0.137 4.307 4.170 0.001 0.000 0.258 53 I C 2.771 179.015 176.117 0.212 0.000 1.189 53 I CA 1.859 63.254 61.300 0.160 0.000 1.462 53 I CB -0.117 37.948 38.000 0.108 0.000 1.092 53 I HN 0.370 nan 8.210 nan 0.000 0.442 54 A N 0.039 122.941 122.820 0.136 0.000 1.940 54 A HA -0.267 4.053 4.320 0.001 0.000 0.219 54 A C 2.139 179.751 177.584 0.047 0.000 1.176 54 A CA 1.669 53.745 52.037 0.065 0.000 0.631 54 A CB -0.992 17.993 19.000 -0.025 0.000 0.814 54 A HN 0.566 nan 8.150 nan 0.000 0.446 55 H N -1.497 117.619 119.070 0.077 0.000 2.457 55 H HA -0.025 4.532 4.556 0.001 0.000 0.294 55 H C 1.907 177.259 175.328 0.041 0.000 1.064 55 H CA 1.469 57.546 56.048 0.049 0.000 1.330 55 H CB -0.012 29.766 29.762 0.026 0.000 1.395 55 H HN 0.388 nan 8.280 nan 0.000 0.541 56 L N -0.153 121.173 121.223 0.171 0.000 2.217 56 L HA -0.150 4.190 4.340 0.001 0.000 0.211 56 L C 1.151 177.944 176.870 -0.129 0.000 1.107 56 L CA 1.190 56.050 54.840 0.033 0.000 0.783 56 L CB -0.112 41.987 42.059 0.066 0.000 0.919 56 L HN 0.161 nan 8.230 nan 0.000 0.442 57 Y N -1.085 119.218 120.300 0.004 0.000 2.524 57 Y HA 0.398 4.948 4.550 0.001 0.000 0.266 57 Y C 1.564 177.450 175.900 -0.023 0.000 1.180 57 Y CA 0.185 58.279 58.100 -0.009 0.000 1.244 57 Y CB 0.410 38.863 38.460 -0.012 0.000 1.125 57 Y HN 0.114 nan 8.280 nan 0.000 0.524 58 G N 0.240 109.066 108.800 0.043 0.000 2.134 58 G HA2 -0.289 3.672 3.960 0.001 0.000 0.209 58 G HA3 -0.289 3.672 3.960 0.001 0.000 0.209 58 G C 1.133 176.018 174.900 -0.024 0.000 0.993 58 G CA 0.338 45.441 45.100 0.006 0.000 0.669 58 G HN 0.484 nan 8.290 nan 0.000 0.519 59 I N 0.317 120.842 120.570 -0.073 0.000 2.248 59 I HA -0.044 4.126 4.170 0.001 0.000 0.248 59 I C 2.408 178.448 176.117 -0.128 0.000 1.107 59 I CA 2.244 63.464 61.300 -0.133 0.000 1.373 59 I CB 0.007 37.861 38.000 -0.245 0.000 1.055 59 I HN 0.428 nan 8.210 nan 0.000 0.418 60 A N 0.462 123.206 122.820 -0.127 0.000 2.379 60 A HA 0.480 4.800 4.320 0.001 0.000 0.236 60 A C 0.910 178.490 177.584 -0.007 0.000 1.272 60 A CA 0.463 52.475 52.037 -0.043 0.000 0.886 60 A CB -0.717 18.299 19.000 0.027 0.000 0.962 60 A HN 0.649 nan 8.150 nan 0.000 0.504 71 K N 2.011 122.405 120.400 -0.010 0.000 2.368 71 K HA 0.332 4.652 4.320 0.001 0.000 0.282 71 K C -0.067 176.531 176.600 -0.004 0.000 1.035 71 K CA -0.257 56.026 56.287 -0.007 0.000 0.973 71 K CB 0.806 33.302 32.500 -0.008 0.000 0.957 71 K HN 0.082 nan 8.250 nan 0.000 0.474 72 K N 2.886 123.285 120.400 -0.001 0.000 2.219 72 K HA 0.051 4.372 4.320 0.001 0.000 0.258 72 K C 1.189 177.789 176.600 0.000 0.000 1.008 72 K CA 0.150 56.438 56.287 0.002 0.000 0.928 72 K CB 0.429 32.932 32.500 0.005 0.000 0.983 72 K HN 0.558 nan 8.250 nan 0.000 0.484 73 L N 1.412 122.636 121.223 0.000 0.000 2.017 73 L HA -0.257 4.084 4.340 0.001 0.000 0.208 73 L C 1.724 178.591 176.870 -0.004 0.000 1.073 73 L CA 1.713 56.548 54.840 -0.009 0.000 0.745 73 L CB -0.375 41.677 42.059 -0.013 0.000 0.894 73 L HN 0.830 nan 8.230 nan 0.000 0.432 74 D N -0.582 119.823 120.400 0.008 0.000 2.104 74 D HA -0.179 4.462 4.640 0.001 0.000 0.194 74 D C 2.087 178.399 176.300 0.021 0.000 0.994 74 D CA 1.418 55.429 54.000 0.019 0.000 0.830 74 D CB -0.703 40.109 40.800 0.020 0.000 0.959 74 D HN 0.223 nan 8.370 nan 0.000 0.452 75 V N 1.065 120.987 119.914 0.013 0.000 2.295 75 V HA -0.216 3.904 4.120 0.001 0.000 0.246 75 V C 2.676 178.778 176.094 0.013 0.000 1.049 75 V CA 1.431 63.739 62.300 0.013 0.000 1.024 75 V CB -0.660 31.167 31.823 0.007 0.000 0.648 75 V HN 0.146 nan 8.190 nan 0.000 0.447 76 L N 0.155 121.380 121.223 0.002 0.000 2.083 76 L HA -0.124 4.217 4.340 0.001 0.000 0.209 76 L C 2.448 179.313 176.870 -0.009 0.000 1.083 76 L CA 2.185 57.021 54.840 -0.007 0.000 0.752 76 L CB -0.788 41.261 42.059 -0.017 0.000 0.899 76 L HN 0.278 nan 8.230 nan 0.000 0.433 77 S N -0.044 115.654 115.700 -0.004 0.000 2.356 77 S HA -0.204 4.267 4.470 0.001 0.000 0.223 77 S C 1.821 176.438 174.600 0.028 0.000 1.032 77 S CA 1.522 59.722 58.200 -0.000 0.000 1.005 77 S CB -0.652 62.556 63.200 0.014 0.000 0.867 77 S HN 0.638 nan 8.310 nan 0.000 0.449 78 N N 1.528 120.269 118.700 0.069 0.000 2.084 78 N HA -0.131 4.609 4.740 0.001 0.000 0.190 78 N C 1.147 176.706 175.510 0.082 0.000 1.030 78 N CA 1.561 54.692 53.050 0.135 0.000 0.849 78 N CB -0.340 38.220 38.487 0.123 0.000 1.012 78 N HN 0.157 nan 8.380 nan 0.000 0.423 79 D N -0.045 120.378 120.400 0.038 0.000 2.133 79 D HA -0.138 4.502 4.640 0.001 0.000 0.195 79 D C 1.980 178.270 176.300 -0.017 0.000 0.997 79 D CA 0.795 54.803 54.000 0.013 0.000 0.840 79 D CB -0.291 40.511 40.800 0.003 0.000 0.947 79 D HN 0.342 nan 8.370 nan 0.000 0.452 80 L N -0.028 121.175 121.223 -0.033 0.000 2.027 80 L HA -0.127 4.214 4.340 0.001 0.000 0.206 80 L C 2.550 179.354 176.870 -0.111 0.000 1.074 80 L CA 0.586 55.389 54.840 -0.061 0.000 0.745 80 L CB -0.333 41.691 42.059 -0.058 0.000 0.898 80 L HN -0.062 nan 8.230 nan 0.000 0.433 81 V N -0.823 118.991 119.914 -0.168 0.000 2.270 81 V HA -0.277 3.844 4.120 0.001 0.000 0.245 81 V C 2.605 178.516 176.094 -0.304 0.000 1.043 81 V CA 1.436 63.519 62.300 -0.362 0.000 1.014 81 V CB -0.426 30.955 31.823 -0.736 0.000 0.645 81 V HN 0.326 nan 8.190 nan 0.000 0.447 82 M N 0.386 119.908 119.600 -0.130 0.000 2.088 82 M HA -0.251 4.230 4.480 0.001 0.000 0.256 82 M C 2.141 178.418 176.300 -0.039 0.000 1.071 82 M CA 2.288 57.595 55.300 0.012 0.000 1.097 82 M CB -1.734 30.924 32.600 0.097 0.000 1.315 82 M HN 0.485 nan 8.290 nan 0.000 0.406 83 N N -0.416 118.255 118.700 -0.048 0.000 2.244 83 N HA -0.090 4.651 4.740 0.001 0.000 0.183 83 N C 1.506 176.973 175.510 -0.072 0.000 1.016 83 N CA 1.117 54.135 53.050 -0.053 0.000 0.866 83 N CB 0.098 38.561 38.487 -0.040 0.000 0.980 83 N HN 0.100 nan 8.380 nan 0.000 0.430 84 M N 0.072 119.618 119.600 -0.091 0.000 2.156 84 M HA -0.003 4.478 4.480 0.001 0.000 0.264 84 M C 1.921 178.161 176.300 -0.100 0.000 1.067 84 M CA 0.972 56.217 55.300 -0.092 0.000 1.131 84 M CB -1.082 31.452 32.600 -0.110 0.000 1.368 84 M HN 0.223 nan 8.290 nan 0.000 0.416 85 L N -0.302 120.845 121.223 -0.126 0.000 1.989 85 L HA -0.271 4.070 4.340 0.001 0.000 0.211 85 L C 2.484 179.306 176.870 -0.080 0.000 1.071 85 L CA 1.396 56.175 54.840 -0.101 0.000 0.749 85 L CB -0.757 41.240 42.059 -0.102 0.000 0.890 85 L HN 0.289 nan 8.230 nan 0.000 0.431 86 K N 0.331 120.679 120.400 -0.088 0.000 2.000 86 K HA -0.207 4.113 4.320 0.001 0.000 0.218 86 K C 2.105 178.556 176.600 -0.249 0.000 1.053 86 K CA 2.143 58.346 56.287 -0.140 0.000 0.946 86 K CB -0.399 32.032 32.500 -0.116 0.000 0.723 86 K HN 0.367 nan 8.250 nan 0.000 0.446 87 S N 0.547 116.134 115.700 -0.188 0.000 2.595 87 S HA -0.086 4.384 4.470 0.001 0.000 0.235 87 S C 1.782 176.371 174.600 -0.018 0.000 0.974 87 S CA 1.120 59.212 58.200 -0.180 0.000 0.942 87 S CB -0.304 62.870 63.200 -0.043 0.000 0.766 87 S HN 0.326 nan 8.310 nan 0.000 0.536 88 S N 0.714 116.406 115.700 -0.015 0.000 2.489 88 S HA 0.099 4.570 4.470 0.001 0.000 0.228 88 S C 0.684 175.457 174.600 0.287 0.000 0.995 88 S CA 0.026 58.295 58.200 0.115 0.000 0.934 88 S CB -1.155 62.062 63.200 0.028 0.000 0.771 88 S HN 0.502 nan 8.310 nan 0.000 0.522 89 F N -0.115 119.843 119.950 0.014 0.000 3.084 89 F HA -0.270 4.258 4.527 0.001 0.000 0.286 89 F C 1.252 177.081 175.800 0.050 0.000 0.855 89 F CA 0.403 58.419 58.000 0.026 0.000 1.091 89 F CB -1.745 37.266 39.000 0.018 0.000 1.177 89 F HN 0.440 nan 8.300 nan 0.000 0.542 90 A N -1.270 121.652 122.820 0.171 0.000 2.508 90 A HA 0.477 4.798 4.320 0.001 0.000 0.250 90 A C 0.927 178.654 177.584 0.239 0.000 1.208 90 A CA 0.757 52.922 52.037 0.213 0.000 0.960 90 A CB 0.258 19.365 19.000 0.178 0.000 1.099 90 A HN 0.399 nan 8.150 nan 0.000 0.542 91 T N -3.998 110.640 114.554 0.139 0.000 2.924 91 T HA 0.479 4.829 4.350 0.001 0.000 0.291 91 T C 0.585 175.330 174.700 0.075 0.000 1.045 91 T CA -0.017 62.162 62.100 0.132 0.000 1.015 91 T CB 1.481 70.410 68.868 0.103 0.000 1.103 91 T HN 0.684 nan 8.240 nan 0.000 0.496 92 C N 0.247 119.592 119.300 0.075 0.000 3.264 92 C HA 0.629 5.090 4.460 0.001 0.000 0.555 92 C C 0.067 175.085 174.990 0.047 0.000 1.349 92 C CA -0.301 58.743 59.018 0.044 0.000 2.522 92 C CB -0.546 27.212 27.740 0.030 0.000 3.588 92 C HN 0.685 nan 8.230 nan 0.000 0.547 93 V N 2.363 122.320 119.914 0.071 0.000 2.604 93 V HA 0.630 4.750 4.120 0.001 0.000 0.305 93 V C -0.836 175.323 176.094 0.108 0.000 1.043 93 V CA -0.221 62.122 62.300 0.071 0.000 0.888 93 V CB 1.772 33.628 31.823 0.054 0.000 0.995 93 V HN 0.401 nan 8.190 nan 0.000 0.429 94 L N 4.614 125.897 121.223 0.101 0.000 2.404 94 L HA 0.599 4.940 4.340 0.001 0.000 0.272 94 L C -0.909 175.984 176.870 0.039 0.000 0.980 94 L CA -0.629 54.298 54.840 0.144 0.000 0.836 94 L CB 2.086 44.277 42.059 0.221 0.000 1.238 94 L HN 0.353 nan 8.230 nan 0.000 0.408 95 V N 1.988 121.885 119.914 -0.028 0.000 2.370 95 V HA 0.470 4.590 4.120 0.001 0.000 0.279 95 V C 0.091 175.858 176.094 -0.546 0.000 1.029 95 V CA -0.172 62.037 62.300 -0.151 0.000 0.870 95 V CB 1.679 33.493 31.823 -0.014 0.000 0.984 95 V HN 0.790 nan 8.190 nan 0.000 0.451 96 S N 2.856 118.196 115.700 -0.601 0.000 2.513 96 S HA 0.330 4.801 4.470 0.001 0.000 0.299 96 S C 0.855 175.061 174.600 -0.657 0.000 1.087 96 S CA -0.538 57.093 58.200 -0.948 0.000 1.012 96 S CB 1.854 64.588 63.200 -0.777 0.000 1.044 96 S HN 0.831 nan 8.310 nan 0.000 0.485 97 E N 2.098 121.715 120.200 -0.973 0.000 2.219 97 E HA -0.173 4.178 4.350 0.001 0.000 0.198 97 E C 0.807 177.238 176.600 -0.282 0.000 0.998 97 E CA 1.385 57.390 56.400 -0.658 0.000 0.818 97 E CB 0.110 29.523 29.700 -0.479 0.000 0.741 97 E HN 0.706 nan 8.360 nan 0.000 0.477 98 E N 0.481 120.547 120.200 -0.224 0.000 2.371 98 E HA -0.012 4.338 4.350 0.001 0.000 0.194 98 E C -0.133 176.408 176.600 -0.098 0.000 1.012 98 E CA 0.326 56.655 56.400 -0.119 0.000 0.860 98 E CB 0.203 29.871 29.700 -0.053 0.000 0.811 98 E HN 0.226 nan 8.360 nan 0.000 0.502 99 D N 0.607 120.953 120.400 -0.091 0.000 2.308 99 D HA 0.045 4.685 4.640 0.001 0.000 0.242 99 D C 0.955 177.271 176.300 0.027 0.000 1.059 99 D CA -0.200 53.786 54.000 -0.024 0.000 0.830 99 D CB 2.190 42.989 40.800 -0.002 0.000 1.161 99 D HN -0.166 nan 8.370 nan 0.000 0.494 100 K N 2.050 122.427 120.400 -0.038 0.000 2.026 100 K HA -0.117 4.204 4.320 0.001 0.000 0.208 100 K C 0.352 176.864 176.600 -0.145 0.000 1.048 100 K CA 1.509 57.714 56.287 -0.137 0.000 0.929 100 K CB 0.094 32.444 32.500 -0.250 0.000 0.713 100 K HN 0.474 nan 8.250 nan 0.000 0.439 101 H N -0.438 118.706 119.070 0.122 0.000 2.529 101 H HA 0.461 5.018 4.556 0.001 0.000 0.348 101 H C -0.607 174.743 175.328 0.037 0.000 1.152 101 H CA -0.668 55.423 56.048 0.072 0.000 1.202 101 H CB 1.485 31.271 29.762 0.039 0.000 1.562 101 H HN 0.314 nan 8.280 nan 0.000 0.515 102 A N 2.631 125.520 122.820 0.114 0.000 2.587 102 A HA 0.023 4.344 4.320 0.001 0.000 0.235 102 A C 0.155 177.779 177.584 0.067 0.000 1.044 102 A CA 0.088 52.156 52.037 0.052 0.000 0.754 102 A CB -0.572 18.444 19.000 0.027 0.000 0.968 102 A HN 0.458 nan 8.150 nan 0.000 0.509 103 I N 3.236 123.837 120.570 0.051 0.000 2.342 103 I HA 0.194 4.364 4.170 0.001 0.000 0.291 103 I C -0.079 176.064 176.117 0.042 0.000 1.010 103 I CA -0.084 61.247 61.300 0.051 0.000 1.308 103 I CB 1.193 39.227 38.000 0.058 0.000 1.400 103 I HN 0.376 nan 8.210 nan 0.000 0.488 104 I N 7.800 128.387 120.570 0.029 0.000 2.304 104 I HA 0.215 4.386 4.170 0.001 0.000 0.291 104 I C 0.126 176.250 176.117 0.010 0.000 1.018 104 I CA -0.653 60.658 61.300 0.019 0.000 1.260 104 I CB 1.001 39.007 38.000 0.010 0.000 1.390 104 I HN 0.083 nan 8.210 nan 0.000 0.475 105 V N 6.766 126.685 119.914 0.008 0.000 2.585 105 V HA -0.024 4.096 4.120 0.001 0.000 0.296 105 V C 0.986 177.068 176.094 -0.020 0.000 1.035 105 V CA -0.592 61.700 62.300 -0.014 0.000 1.084 105 V CB 0.230 32.039 31.823 -0.023 0.000 0.953 105 V HN 0.883 nan 8.190 nan 0.000 0.483 106 E N 6.424 126.605 120.200 -0.032 0.000 2.481 106 E HA -0.022 4.328 4.350 0.001 0.000 0.263 106 E C -1.965 174.623 176.600 -0.020 0.000 0.992 106 E CA -0.982 55.403 56.400 -0.025 0.000 0.938 106 E CB 0.262 29.944 29.700 -0.030 0.000 0.933 106 E HN 0.392 nan 8.360 nan 0.000 0.453 107 P HA -0.226 nan 4.420 nan 0.000 0.216 107 P C 0.611 177.930 177.300 0.031 0.000 1.153 107 P CA 1.564 64.672 63.100 0.013 0.000 0.858 107 P CB 0.126 31.835 31.700 0.015 0.000 0.789 108 E N -0.621 119.601 120.200 0.037 0.000 2.274 108 E HA -0.115 4.236 4.350 0.001 0.000 0.194 108 E C 1.214 177.897 176.600 0.138 0.000 0.996 108 E CA 0.798 57.254 56.400 0.093 0.000 0.840 108 E CB -0.202 29.556 29.700 0.095 0.000 0.772 108 E HN 0.370 nan 8.360 nan 0.000 0.491 109 K N 0.489 120.864 120.400 -0.043 0.000 2.397 109 K HA 0.160 4.480 4.320 0.001 0.000 0.202 109 K C 0.100 176.618 176.600 -0.138 0.000 1.022 109 K CA -0.190 55.903 56.287 -0.324 0.000 1.141 109 K CB 0.584 32.763 32.500 -0.534 0.000 0.857 109 K HN -0.119 nan 8.250 nan 0.000 0.514 110 R N 0.663 121.169 120.500 0.010 0.000 2.438 110 R HA 0.204 4.545 4.340 0.001 0.000 0.287 110 R C 0.416 176.766 176.300 0.084 0.000 1.077 110 R CA -0.109 56.010 56.100 0.031 0.000 1.034 110 R CB 1.102 31.419 30.300 0.028 0.000 0.993 110 R HN 0.144 nan 8.270 nan 0.000 0.459 111 G N 0.564 109.411 108.800 0.079 0.000 3.140 111 G HA2 0.195 4.156 3.960 0.001 0.000 0.271 111 G HA3 0.195 4.156 3.960 0.001 0.000 0.271 111 G C -0.159 174.762 174.900 0.036 0.000 1.370 111 G CA -0.678 44.478 45.100 0.094 0.000 1.014 111 G HN 0.628 nan 8.290 nan 0.000 0.541 112 K N -1.269 119.107 120.400 -0.041 0.000 2.404 112 K HA 0.220 4.540 4.320 0.001 0.000 0.194 112 K C -0.722 175.680 176.600 -0.331 0.000 1.023 112 K CA 0.095 56.251 56.287 -0.217 0.000 1.094 112 K CB 0.027 32.324 32.500 -0.338 0.000 0.841 112 K HN 0.340 nan 8.250 nan 0.000 0.523 113 Y N 0.547 120.880 120.300 0.054 0.000 2.496 113 Y HA 0.418 4.968 4.550 0.001 0.000 0.331 113 Y C -0.102 175.849 175.900 0.085 0.000 1.140 113 Y CA -1.203 56.938 58.100 0.069 0.000 1.166 113 Y CB 1.952 40.445 38.460 0.056 0.000 1.249 113 Y HN -0.313 nan 8.280 nan 0.000 0.479 114 V N 2.906 123.007 119.914 0.312 0.000 2.540 114 V HA 0.577 4.697 4.120 0.001 0.000 0.302 114 V C -0.956 175.325 176.094 0.311 0.000 1.035 114 V CA -0.890 61.564 62.300 0.257 0.000 0.873 114 V CB 1.701 33.651 31.823 0.212 0.000 0.992 114 V HN 0.495 nan 8.190 nan 0.000 0.428 115 V N 3.250 123.332 119.914 0.279 0.000 2.483 115 V HA 0.415 4.536 4.120 0.001 0.000 0.297 115 V C -0.366 175.938 176.094 0.349 0.000 1.027 115 V CA -0.484 62.005 62.300 0.316 0.000 0.855 115 V CB 1.746 33.741 31.823 0.286 0.000 0.995 115 V HN 0.979 nan 8.190 nan 0.000 0.424 116 C N 6.129 125.644 119.300 0.358 0.000 2.329 116 C HA 0.904 5.364 4.460 0.001 0.000 0.329 116 C C -0.227 174.991 174.990 0.381 0.000 1.275 116 C CA -0.813 58.381 59.018 0.293 0.000 1.726 116 C CB -0.235 27.707 27.740 0.337 0.000 2.291 116 C HN 0.866 nan 8.230 nan 0.000 0.514 117 F N 0.212 120.278 119.950 0.194 0.000 2.654 117 F HA 0.662 5.190 4.527 0.001 0.000 0.308 117 F C -1.171 174.617 175.800 -0.021 0.000 1.108 117 F CA -0.936 57.159 58.000 0.158 0.000 0.957 117 F CB 1.171 40.261 39.000 0.149 0.000 1.309 117 F HN 0.328 nan 8.300 nan 0.000 0.446 118 D N 3.631 124.190 120.400 0.265 0.000 2.453 118 D HA 0.387 5.027 4.640 0.001 0.000 0.238 118 D C -1.885 174.585 176.300 0.283 0.000 1.088 118 D CA -2.594 51.474 54.000 0.115 0.000 0.854 118 D CB 2.177 43.069 40.800 0.153 0.000 1.076 118 D HN 0.294 nan 8.370 nan 0.000 0.533 119 P HA -0.047 nan 4.420 nan 0.000 0.218 119 P C 0.341 177.763 177.300 0.204 0.000 1.149 119 P CA 0.320 63.594 63.100 0.290 0.000 0.817 119 P CB 0.844 32.706 31.700 0.270 0.000 0.785 120 L N 0.412 121.733 121.223 0.163 0.000 2.492 120 L HA 0.358 4.698 4.340 0.001 0.000 0.259 120 L C -0.855 176.091 176.870 0.128 0.000 1.229 120 L CA -0.810 54.121 54.840 0.152 0.000 0.903 120 L CB 0.503 42.616 42.059 0.090 0.000 1.114 120 L HN -0.237 nan 8.230 nan 0.000 0.494 121 D N 2.406 122.892 120.400 0.143 0.000 2.390 121 D HA 0.405 5.045 4.640 0.001 0.000 0.249 121 D C 1.078 177.429 176.300 0.085 0.000 1.144 121 D CA 1.378 55.442 54.000 0.106 0.000 0.880 121 D CB 1.336 42.193 40.800 0.095 0.000 1.182 121 D HN 0.834 nan 8.370 nan 0.000 0.451 122 G N 2.626 111.469 108.800 0.071 0.000 2.157 122 G HA2 -0.317 3.643 3.960 0.001 0.000 0.239 122 G HA3 -0.317 3.643 3.960 0.001 0.000 0.239 122 G C 0.881 175.815 174.900 0.057 0.000 0.982 122 G CA 0.702 45.837 45.100 0.058 0.000 0.650 122 G HN 0.675 nan 8.290 nan 0.000 0.527 123 S N 0.607 116.344 115.700 0.061 0.000 2.607 123 S HA 0.173 4.643 4.470 0.001 0.000 0.224 123 S C 2.471 177.098 174.600 0.045 0.000 0.969 123 S CA 1.319 59.550 58.200 0.051 0.000 0.927 123 S CB -0.230 62.999 63.200 0.047 0.000 0.772 123 S HN 1.660 nan 8.310 nan 0.000 0.533 124 S N 2.989 118.719 115.700 0.050 0.000 2.365 124 S HA -0.120 4.350 4.470 0.001 0.000 0.225 124 S C 1.178 175.807 174.600 0.047 0.000 1.039 124 S CA 1.127 59.358 58.200 0.051 0.000 1.033 124 S CB -0.785 62.454 63.200 0.064 0.000 0.887 124 S HN 0.638 nan 8.310 nan 0.000 0.447 125 N N 0.936 119.664 118.700 0.047 0.000 2.451 125 N HA 0.339 5.079 4.740 0.001 0.000 0.264 125 N C 0.541 176.072 175.510 0.034 0.000 1.167 125 N CA -0.033 53.041 53.050 0.040 0.000 0.898 125 N CB 0.389 38.899 38.487 0.039 0.000 1.176 125 N HN 0.493 nan 8.380 nan 0.000 0.507 126 I N 0.145 120.736 120.570 0.036 0.000 2.928 126 I HA -0.117 4.054 4.170 0.001 0.000 0.266 126 I C 1.210 177.345 176.117 0.029 0.000 1.234 126 I CA 0.948 62.268 61.300 0.033 0.000 1.483 126 I CB 0.276 38.295 38.000 0.032 0.000 1.097 126 I HN -0.017 nan 8.210 nan 0.000 0.455 127 D N 0.306 120.724 120.400 0.031 0.000 2.218 127 D HA -0.161 4.479 4.640 0.001 0.000 0.204 127 D C 1.962 178.277 176.300 0.025 0.000 0.976 127 D CA 1.541 55.559 54.000 0.030 0.000 0.853 127 D CB -0.043 40.776 40.800 0.032 0.000 0.939 127 D HN 0.589 nan 8.370 nan 0.000 0.481 128 C N -0.647 118.668 119.300 0.024 0.000 2.855 128 C HA 0.432 4.892 4.460 0.001 0.000 0.279 128 C C 1.360 176.360 174.990 0.017 0.000 1.270 128 C CA -0.548 58.482 59.018 0.019 0.000 1.702 128 C CB -1.222 26.529 27.740 0.019 0.000 1.949 128 C HN 0.338 nan 8.230 nan 0.000 0.618 129 L N -0.509 120.726 121.223 0.020 0.000 3.865 129 L HA -0.150 4.191 4.340 0.001 0.000 0.408 129 L C 0.564 177.447 176.870 0.022 0.000 1.209 129 L CA 0.142 54.994 54.840 0.021 0.000 0.940 129 L CB -2.171 39.897 42.059 0.015 0.000 1.971 129 L HN 0.486 nan 8.230 nan 0.000 0.899 130 V N 0.741 120.668 119.914 0.021 0.000 2.843 130 V HA 0.127 4.248 4.120 0.001 0.000 0.305 130 V C 1.326 177.438 176.094 0.030 0.000 1.065 130 V CA 0.560 62.870 62.300 0.016 0.000 1.116 130 V CB 1.733 33.560 31.823 0.007 0.000 0.968 130 V HN 0.385 nan 8.190 nan 0.000 0.487 131 S N 4.600 120.315 115.700 0.025 0.000 2.593 131 S HA 0.216 4.686 4.470 0.001 0.000 0.300 131 S C -0.190 174.441 174.600 0.050 0.000 1.267 131 S CA 0.211 58.436 58.200 0.041 0.000 1.065 131 S CB 0.387 63.595 63.200 0.013 0.000 0.807 131 S HN 1.022 nan 8.310 nan 0.000 0.499 132 V N 0.711 120.695 119.914 0.115 0.000 3.158 132 V HA 1.112 5.233 4.120 0.001 0.000 0.315 132 V C 0.303 176.528 176.094 0.219 0.000 1.148 132 V CA -0.486 61.904 62.300 0.150 0.000 1.042 132 V CB 1.757 33.675 31.823 0.159 0.000 1.101 132 V HN 0.936 nan 8.190 nan 0.000 0.448 133 G N -0.587 108.346 108.800 0.221 0.000 2.649 133 G HA2 0.630 4.591 3.960 0.001 0.000 0.290 133 G HA3 0.630 4.591 3.960 0.001 0.000 0.290 133 G C -1.283 173.764 174.900 0.245 0.000 1.426 133 G CA -0.397 44.774 45.100 0.118 0.000 0.794 133 G HN 0.894 nan 8.290 nan 0.000 0.483 134 T N 0.977 115.648 114.554 0.196 0.000 2.840 134 T HA 0.574 4.925 4.350 0.001 0.000 0.287 134 T C -0.185 174.684 174.700 0.282 0.000 0.991 134 T CA -0.120 62.150 62.100 0.284 0.000 0.964 134 T CB 0.842 69.915 68.868 0.341 0.000 0.954 134 T HN 0.422 nan 8.240 nan 0.000 0.438 135 I N 4.395 125.133 120.570 0.280 0.000 2.460 135 I HA 0.729 4.899 4.170 0.001 0.000 0.298 135 I C -0.687 175.640 176.117 0.350 0.000 0.989 135 I CA -1.173 60.263 61.300 0.227 0.000 1.173 135 I CB 1.451 39.541 38.000 0.150 0.000 1.338 135 I HN 0.631 nan 8.210 nan 0.000 0.456 136 F N 2.091 122.143 119.950 0.171 0.000 2.631 136 F HA 0.904 5.432 4.527 0.001 0.000 0.308 136 F C -0.495 175.351 175.800 0.077 0.000 1.097 136 F CA -0.899 57.199 58.000 0.164 0.000 0.952 136 F CB 1.648 40.705 39.000 0.095 0.000 1.307 136 F HN 0.439 nan 8.300 nan 0.000 0.450 137 G N 2.442 111.362 108.800 0.199 0.000 2.732 137 G HA2 0.655 4.616 3.960 0.001 0.000 0.295 137 G HA3 0.655 4.616 3.960 0.001 0.000 0.295 137 G C -1.894 172.978 174.900 -0.047 0.000 1.456 137 G CA -0.847 44.218 45.100 -0.058 0.000 1.050 137 G HN 0.792 nan 8.290 nan 0.000 0.525 138 I N 1.882 122.325 120.570 -0.212 0.000 2.362 138 I HA 0.394 4.564 4.170 0.001 0.000 0.289 138 I C -0.916 175.028 176.117 -0.288 0.000 0.994 138 I CA -0.770 60.460 61.300 -0.116 0.000 1.158 138 I CB 1.437 39.384 38.000 -0.089 0.000 1.315 138 I HN 0.379 nan 8.210 nan 0.000 0.451 139 Y N 4.184 124.565 120.300 0.135 0.000 2.509 139 Y HA 0.585 5.136 4.550 0.001 0.000 0.341 139 Y C 0.172 176.215 175.900 0.237 0.000 1.038 139 Y CA -0.932 57.249 58.100 0.135 0.000 1.089 139 Y CB 1.421 39.927 38.460 0.075 0.000 1.241 139 Y HN 0.441 nan 8.280 nan 0.000 0.468 140 R N 2.564 123.257 120.500 0.321 0.000 2.308 140 R HA 0.224 4.565 4.340 0.001 0.000 0.305 140 R C -0.522 175.812 176.300 0.057 0.000 1.053 140 R CA -0.644 55.507 56.100 0.086 0.000 0.957 140 R CB 0.557 30.865 30.300 0.014 0.000 1.022 140 R HN 0.643 nan 8.270 nan 0.000 0.461 141 K N 3.493 123.879 120.400 -0.023 0.000 2.412 141 K HA -0.006 4.315 4.320 0.001 0.000 0.281 141 K C -0.061 176.524 176.600 -0.024 0.000 1.027 141 K CA -0.164 56.115 56.287 -0.013 0.000 0.989 141 K CB 0.693 33.176 32.500 -0.028 0.000 0.935 141 K HN 0.436 nan 8.250 nan 0.000 0.475 142 K N 1.232 121.624 120.400 -0.013 0.000 2.284 142 K HA 0.021 4.342 4.320 0.001 0.000 0.198 142 K C 0.799 177.390 176.600 -0.014 0.000 1.048 142 K CA 0.561 56.842 56.287 -0.010 0.000 0.987 142 K CB 0.121 32.617 32.500 -0.006 0.000 0.800 142 K HN 0.749 nan 8.250 nan 0.000 0.486 143 S N -0.850 114.840 115.700 -0.017 0.000 2.766 143 S HA 0.318 4.789 4.470 0.001 0.000 0.307 143 S C 0.825 175.415 174.600 -0.017 0.000 1.121 143 S CA -0.306 57.885 58.200 -0.015 0.000 0.980 143 S CB 1.458 64.650 63.200 -0.013 0.000 1.159 143 S HN 0.136 nan 8.310 nan 0.000 0.546 144 T N -2.403 112.143 114.554 -0.014 0.000 3.134 144 T HA 0.282 4.633 4.350 0.001 0.000 0.260 144 T C -0.363 174.331 174.700 -0.009 0.000 1.027 144 T CA -0.431 61.661 62.100 -0.013 0.000 0.913 144 T CB -0.529 68.332 68.868 -0.011 0.000 1.046 144 T HN 0.452 nan 8.240 nan 0.000 0.553 145 D N 2.697 123.091 120.400 -0.010 0.000 2.378 145 D HA 0.179 4.819 4.640 0.001 0.000 0.238 145 D C 0.467 176.763 176.300 -0.007 0.000 1.180 145 D CA -0.042 53.953 54.000 -0.008 0.000 0.895 145 D CB 0.553 41.348 40.800 -0.009 0.000 1.192 145 D HN 0.460 nan 8.370 nan 0.000 0.438 146 E N 1.700 121.897 120.200 -0.006 0.000 2.529 146 E HA 0.023 4.374 4.350 0.001 0.000 0.259 146 E C -2.179 174.418 176.600 -0.005 0.000 0.966 146 E CA -0.956 55.441 56.400 -0.004 0.000 0.937 146 E CB 0.336 30.033 29.700 -0.004 0.000 0.923 146 E HN 0.100 nan 8.360 nan 0.000 0.468 147 P HA 0.046 nan 4.420 nan 0.000 0.269 147 P C -1.039 176.261 177.300 -0.001 0.000 1.209 147 P CA -0.118 62.982 63.100 0.000 0.000 0.776 147 P CB 1.100 32.804 31.700 0.006 0.000 0.876 148 S N -0.398 115.301 115.700 -0.002 0.000 2.672 148 S HA 0.185 4.656 4.470 0.001 0.000 0.271 148 S C 0.949 175.547 174.600 -0.004 0.000 1.171 148 S CA -0.664 57.535 58.200 -0.003 0.000 0.817 148 S CB 1.234 64.430 63.200 -0.008 0.000 1.150 148 S HN 0.381 nan 8.310 nan 0.000 0.478 149 E N 0.721 120.920 120.200 -0.001 0.000 2.160 149 E HA -0.132 4.219 4.350 0.001 0.000 0.195 149 E C 1.516 178.098 176.600 -0.030 0.000 0.991 149 E CA 1.461 57.856 56.400 -0.007 0.000 0.810 149 E CB -0.194 29.512 29.700 0.010 0.000 0.742 149 E HN 0.596 nan 8.360 nan 0.000 0.466 150 K N 0.234 120.617 120.400 -0.028 0.000 2.280 150 K HA -0.130 4.191 4.320 0.001 0.000 0.202 150 K C 1.461 178.025 176.600 -0.059 0.000 1.047 150 K CA 1.125 57.387 56.287 -0.042 0.000 0.942 150 K CB 0.095 32.577 32.500 -0.031 0.000 0.739 150 K HN 0.162 nan 8.250 nan 0.000 0.457 151 D N 0.349 120.720 120.400 -0.048 0.000 2.310 151 D HA -0.082 4.558 4.640 0.001 0.000 0.212 151 D C 1.253 177.494 176.300 -0.100 0.000 0.965 151 D CA 0.683 54.650 54.000 -0.056 0.000 0.879 151 D CB 0.239 41.026 40.800 -0.022 0.000 0.921 151 D HN 0.200 nan 8.370 nan 0.000 0.510 152 A N -0.010 122.747 122.820 -0.106 0.000 2.275 152 A HA 0.152 4.472 4.320 0.001 0.000 0.212 152 A C 1.254 178.690 177.584 -0.245 0.000 1.201 152 A CA -0.183 51.754 52.037 -0.168 0.000 0.843 152 A CB -0.082 18.878 19.000 -0.067 0.000 0.873 152 A HN 0.125 nan 8.150 nan 0.000 0.492 153 L N 1.325 122.431 121.223 -0.195 0.000 2.796 153 L HA 0.170 4.510 4.340 0.001 0.000 0.235 153 L C -0.157 176.590 176.870 -0.204 0.000 1.344 153 L CA -0.049 54.687 54.840 -0.173 0.000 1.245 153 L CB -0.371 41.623 42.059 -0.108 0.000 1.556 153 L HN 0.427 nan 8.230 nan 0.000 0.423 154 Q N 1.644 121.234 119.800 -0.349 0.000 2.266 154 Q HA 0.467 4.807 4.340 0.001 0.000 0.261 154 Q C -2.311 173.563 176.000 -0.210 0.000 0.985 154 Q CA -2.114 53.491 55.803 -0.330 0.000 0.873 154 Q CB 2.037 30.427 28.738 -0.580 0.000 1.306 154 Q HN 0.059 nan 8.270 nan 0.000 0.447 155 P HA -0.041 nan 4.420 nan 0.000 0.272 155 P C 0.468 177.859 177.300 0.151 0.000 1.223 155 P CA 0.127 63.244 63.100 0.028 0.000 0.784 155 P CB 0.604 32.327 31.700 0.038 0.000 0.923 156 G N 2.509 111.409 108.800 0.167 0.000 2.485 156 G HA2 -0.265 3.695 3.960 0.001 0.000 0.221 156 G HA3 -0.265 3.695 3.960 0.001 0.000 0.221 156 G C 1.535 176.556 174.900 0.202 0.000 1.115 156 G CA 0.245 45.474 45.100 0.215 0.000 0.751 156 G HN 0.410 nan 8.290 nan 0.000 0.567 157 R N 0.511 121.112 120.500 0.169 0.000 2.127 157 R HA -0.054 4.287 4.340 0.001 0.000 0.238 157 R C 1.949 178.351 176.300 0.171 0.000 1.134 157 R CA 0.998 57.193 56.100 0.158 0.000 0.975 157 R CB -0.625 29.741 30.300 0.110 0.000 0.865 157 R HN 0.304 nan 8.270 nan 0.000 0.447 158 N N 0.580 119.407 118.700 0.212 0.000 2.459 158 N HA -0.017 4.724 4.740 0.001 0.000 0.181 158 N C 0.365 175.987 175.510 0.187 0.000 1.046 158 N CA 0.197 53.393 53.050 0.243 0.000 0.904 158 N CB -0.097 38.565 38.487 0.291 0.000 0.964 158 N HN 0.140 nan 8.380 nan 0.000 0.444 159 L N 0.757 121.963 121.223 -0.029 0.000 2.601 159 L HA -0.089 4.252 4.340 0.001 0.000 0.277 159 L C 1.463 178.107 176.870 -0.377 0.000 1.219 159 L CA -0.236 54.264 54.840 -0.567 0.000 0.915 159 L CB 0.683 42.180 42.059 -0.937 0.000 1.160 159 L HN -0.058 nan 8.230 nan 0.000 0.494 160 V N 3.593 123.328 119.914 -0.299 0.000 2.535 160 V HA 0.113 4.234 4.120 0.001 0.000 0.246 160 V C 0.812 176.829 176.094 -0.128 0.000 1.045 160 V CA 1.451 63.698 62.300 -0.089 0.000 1.058 160 V CB 0.067 31.925 31.823 0.059 0.000 0.689 160 V HN 0.904 nan 8.190 nan 0.000 0.461 161 A N -1.542 121.095 122.820 -0.305 0.000 2.608 161 A HA 0.895 5.215 4.320 0.001 0.000 0.292 161 A C -1.014 176.392 177.584 -0.296 0.000 1.066 161 A CA 0.150 52.083 52.037 -0.175 0.000 0.676 161 A CB 1.388 20.382 19.000 -0.010 0.000 1.277 161 A HN 0.876 nan 8.150 nan 0.000 0.413 162 A N -0.645 122.079 122.820 -0.160 0.000 2.566 162 A HA 1.072 5.392 4.320 0.001 0.000 0.290 162 A C 0.019 177.339 177.584 -0.440 0.000 1.071 162 A CA 0.255 52.091 52.037 -0.336 0.000 0.658 162 A CB 0.611 19.392 19.000 -0.366 0.000 1.285 162 A HN 2.870 nan 8.150 nan 0.000 0.427 163 G N -1.460 106.749 108.800 -0.985 0.000 2.404 163 G HA2 0.678 4.639 3.960 0.001 0.000 0.253 163 G HA3 0.678 4.639 3.960 0.001 0.000 0.253 163 G C -1.447 172.985 174.900 -0.780 0.000 1.253 163 G CA 0.666 45.325 45.100 -0.736 0.000 0.917 163 G HN 2.404 nan 8.290 nan 0.000 0.480 164 Y N -2.293 117.780 120.300 -0.379 0.000 2.604 164 Y HA 0.827 5.377 4.550 0.001 0.000 0.331 164 Y C -0.376 175.496 175.900 -0.047 0.000 1.158 164 Y CA -1.228 56.789 58.100 -0.139 0.000 1.056 164 Y CB 1.058 39.434 38.460 -0.140 0.000 1.330 164 Y HN 1.511 nan 8.280 nan 0.000 0.457 165 A N 2.687 125.586 122.820 0.132 0.000 2.304 165 A HA 0.700 5.020 4.320 0.001 0.000 0.323 165 A C -1.732 175.647 177.584 -0.342 0.000 1.195 165 A CA -0.670 51.271 52.037 -0.160 0.000 0.826 165 A CB 1.076 19.923 19.000 -0.255 0.000 1.184 165 A HN 0.857 nan 8.150 nan 0.000 0.496 166 L N 3.040 124.067 121.223 -0.326 0.000 2.296 166 L HA 0.596 4.936 4.340 0.001 0.000 0.286 166 L C -1.494 175.120 176.870 -0.427 0.000 1.023 166 L CA -0.429 54.213 54.840 -0.329 0.000 0.812 166 L CB 0.589 42.528 42.059 -0.201 0.000 1.223 166 L HN 0.563 nan 8.230 nan 0.000 0.421 167 Y N 5.343 125.670 120.300 0.045 0.000 2.880 167 Y HA 0.631 5.182 4.550 0.001 0.000 0.329 167 Y C 0.940 176.852 175.900 0.020 0.000 1.156 167 Y CA -0.227 57.897 58.100 0.039 0.000 1.348 167 Y CB 0.380 38.865 38.460 0.043 0.000 1.280 167 Y HN 0.724 nan 8.280 nan 0.000 0.516 168 G N 0.378 109.226 108.800 0.080 0.000 2.945 168 G HA2 0.167 4.128 3.960 0.001 0.000 0.156 168 G HA3 0.167 4.128 3.960 0.001 0.000 0.156 168 G C 1.102 176.038 174.900 0.060 0.000 1.375 168 G CA -0.032 45.100 45.100 0.054 0.000 1.039 168 G HN 0.420 nan 8.290 nan 0.000 0.586 169 S N -0.744 114.984 115.700 0.047 0.000 2.400 169 S HA 0.244 4.715 4.470 0.001 0.000 0.232 169 S C 1.046 175.672 174.600 0.043 0.000 1.025 169 S CA 1.435 59.660 58.200 0.042 0.000 0.993 169 S CB -0.375 62.849 63.200 0.040 0.000 0.808 169 S HN 1.352 nan 8.310 nan 0.000 0.478 170 A N -0.044 122.803 122.820 0.045 0.000 2.524 170 A HA 0.724 5.045 4.320 0.001 0.000 0.286 170 A C -0.575 177.044 177.584 0.057 0.000 1.203 170 A CA -0.716 51.350 52.037 0.048 0.000 0.736 170 A CB 0.995 20.017 19.000 0.036 0.000 1.322 170 A HN 0.171 nan 8.150 nan 0.000 0.424 171 T N 1.555 116.155 114.554 0.076 0.000 2.758 171 T HA 0.564 4.915 4.350 0.001 0.000 0.285 171 T C -0.398 174.366 174.700 0.106 0.000 0.981 171 T CA 0.107 62.270 62.100 0.104 0.000 0.965 171 T CB 0.351 69.346 68.868 0.213 0.000 0.927 171 T HN 0.591 nan 8.240 nan 0.000 0.448 172 M N 4.360 123.978 119.600 0.029 0.000 2.464 172 M HA 0.660 5.141 4.480 0.001 0.000 0.308 172 M C -1.908 174.382 176.300 -0.018 0.000 1.127 172 M CA -1.084 54.245 55.300 0.047 0.000 0.913 172 M CB 1.913 34.468 32.600 -0.075 0.000 1.689 172 M HN 0.525 nan 8.290 nan 0.000 0.445 173 L N 5.051 126.280 121.223 0.009 0.000 2.298 173 L HA 0.593 4.933 4.340 0.001 0.000 0.284 173 L C -1.502 175.282 176.870 -0.143 0.000 1.013 173 L CA -0.611 54.122 54.840 -0.179 0.000 0.824 173 L CB 1.639 43.389 42.059 -0.514 0.000 1.221 173 L HN 0.546 nan 8.230 nan 0.000 0.418 174 V N 6.171 125.838 119.914 -0.411 0.000 2.364 174 V HA 0.328 4.449 4.120 0.001 0.000 0.272 174 V C -0.277 175.627 176.094 -0.317 0.000 1.036 174 V CA -0.457 61.576 62.300 -0.446 0.000 0.880 174 V CB 1.405 32.702 31.823 -0.876 0.000 0.991 174 V HN 0.516 nan 8.190 nan 0.000 0.460 175 L N 5.765 126.952 121.223 -0.059 0.000 2.313 175 L HA 0.887 5.227 4.340 0.001 0.000 0.283 175 L C 0.088 176.988 176.870 0.049 0.000 1.013 175 L CA -0.246 54.616 54.840 0.036 0.000 0.816 175 L CB 1.409 43.547 42.059 0.132 0.000 1.236 175 L HN 0.660 nan 8.230 nan 0.000 0.419 176 A N 6.743 129.604 122.820 0.067 0.000 2.303 176 A HA 0.869 5.190 4.320 0.001 0.000 0.320 176 A C -0.549 177.201 177.584 0.276 0.000 1.192 176 A CA -0.563 51.546 52.037 0.119 0.000 0.821 176 A CB 0.758 19.802 19.000 0.073 0.000 1.188 176 A HN 0.836 nan 8.150 nan 0.000 0.492 177 M N 0.232 119.958 119.600 0.210 0.000 2.828 177 M HA 0.340 4.821 4.480 0.001 0.000 0.284 177 M C 0.046 176.437 176.300 0.151 0.000 1.166 177 M CA -0.791 54.654 55.300 0.243 0.000 0.770 177 M CB 0.541 33.255 32.600 0.190 0.000 1.741 177 M HN 0.632 nan 8.290 nan 0.000 0.443 178 D N 0.744 121.226 120.400 0.137 0.000 2.178 178 D HA -0.094 4.546 4.640 0.001 0.000 0.201 178 D C 1.874 178.202 176.300 0.046 0.000 0.980 178 D CA 1.523 55.569 54.000 0.077 0.000 0.842 178 D CB -0.025 40.820 40.800 0.076 0.000 0.948 178 D HN 0.723 nan 8.370 nan 0.000 0.472 179 C N -0.613 118.729 119.300 0.070 0.000 2.437 179 C HA 0.461 4.922 4.460 0.001 0.000 0.283 179 C C 1.417 176.447 174.990 0.067 0.000 1.424 179 C CA 0.162 59.223 59.018 0.072 0.000 1.782 179 C CB -0.964 26.838 27.740 0.104 0.000 1.833 179 C HN 0.402 nan 8.230 nan 0.000 0.532 180 G N -0.465 108.364 108.800 0.047 0.000 2.306 180 G HA2 0.203 4.164 3.960 0.001 0.000 0.262 180 G HA3 0.203 4.164 3.960 0.001 0.000 0.262 180 G C -1.158 173.747 174.900 0.007 0.000 1.263 180 G CA -0.196 44.903 45.100 -0.001 0.000 1.088 180 G HN 0.718 nan 8.290 nan 0.000 0.489 181 V N 1.399 121.293 119.914 -0.033 0.000 2.370 181 V HA 0.615 4.735 4.120 0.001 0.000 0.283 181 V C -0.130 175.898 176.094 -0.109 0.000 1.023 181 V CA -0.694 61.572 62.300 -0.057 0.000 0.857 181 V CB 1.201 32.977 31.823 -0.078 0.000 0.985 181 V HN 0.664 nan 8.190 nan 0.000 0.443 182 N N 2.691 121.303 118.700 -0.146 0.000 2.284 182 N HA 0.625 5.365 4.740 0.001 0.000 0.300 182 N C -1.144 174.104 175.510 -0.436 0.000 1.047 182 N CA -0.430 52.389 53.050 -0.384 0.000 0.821 182 N CB 1.809 39.905 38.487 -0.652 0.000 1.337 182 N HN 0.604 nan 8.380 nan 0.000 0.482 183 C N 1.878 120.834 119.300 -0.573 0.000 2.329 183 C HA 0.557 5.018 4.460 0.001 0.000 0.329 183 C C -0.886 173.738 174.990 -0.610 0.000 1.275 183 C CA -0.790 57.992 59.018 -0.393 0.000 1.726 183 C CB -1.171 26.454 27.740 -0.191 0.000 2.291 183 C HN 0.602 nan 8.230 nan 0.000 0.514 184 F N 2.902 122.792 119.950 -0.100 0.000 2.477 184 F HA 0.512 5.040 4.527 0.001 0.000 0.335 184 F C 0.170 176.052 175.800 0.136 0.000 1.130 184 F CA -0.755 57.247 58.000 0.003 0.000 0.948 184 F CB 1.215 40.213 39.000 -0.002 0.000 1.154 184 F HN 0.400 nan 8.300 nan 0.000 0.439 185 M N 4.301 124.045 119.600 0.240 0.000 2.180 185 M HA 0.406 4.886 4.480 0.001 0.000 0.358 185 M C -1.057 175.338 176.300 0.160 0.000 1.233 185 M CA -0.773 54.630 55.300 0.173 0.000 1.114 185 M CB 0.770 33.412 32.600 0.069 0.000 1.594 185 M HN 0.534 nan 8.290 nan 0.000 0.467 186 L N 5.490 126.755 121.223 0.069 0.000 2.369 186 L HA 0.251 4.592 4.340 0.001 0.000 0.279 186 L C -0.617 176.165 176.870 -0.147 0.000 1.108 186 L CA 0.513 55.189 54.840 -0.274 0.000 0.852 186 L CB 0.054 41.862 42.059 -0.418 0.000 1.169 186 L HN 0.615 nan 8.230 nan 0.000 0.452 187 D N 7.687 127.995 120.400 -0.153 0.000 2.441 187 D HA 0.224 4.865 4.640 0.001 0.000 0.221 187 D C -1.761 174.472 176.300 -0.112 0.000 1.156 187 D CA -1.978 51.966 54.000 -0.092 0.000 0.896 187 D CB 1.403 42.166 40.800 -0.061 0.000 1.028 187 D HN 0.409 nan 8.370 nan 0.000 0.509 188 P HA -0.054 nan 4.420 nan 0.000 0.230 188 P C 1.021 178.285 177.300 -0.060 0.000 1.158 188 P CA 0.343 63.394 63.100 -0.081 0.000 0.769 188 P CB 0.300 31.969 31.700 -0.051 0.000 0.807 189 A N 0.937 123.728 122.820 -0.048 0.000 1.933 189 A HA -0.109 4.212 4.320 0.001 0.000 0.218 189 A C 2.042 179.603 177.584 -0.039 0.000 1.175 189 A CA 1.754 53.770 52.037 -0.036 0.000 0.628 189 A CB -1.168 17.816 19.000 -0.027 0.000 0.814 189 A HN 0.414 nan 8.150 nan 0.000 0.444 190 I N -6.049 114.490 120.570 -0.051 0.000 4.240 190 I HA 0.509 4.679 4.170 0.001 0.000 0.331 190 I C 0.971 177.047 176.117 -0.068 0.000 1.381 190 I CA 0.323 61.595 61.300 -0.048 0.000 1.136 190 I CB 0.136 38.116 38.000 -0.035 0.000 1.137 190 I HN 0.307 nan 8.210 nan 0.000 0.411 191 G N 2.139 110.878 108.800 -0.102 0.000 2.350 191 G HA2 -0.209 3.751 3.960 0.001 0.000 0.298 191 G HA3 -0.209 3.751 3.960 0.001 0.000 0.298 191 G C -0.361 174.430 174.900 -0.181 0.000 1.037 191 G CA 0.283 45.293 45.100 -0.150 0.000 1.074 191 G HN 0.535 nan 8.290 nan 0.000 0.511 192 E N -1.040 119.037 120.200 -0.206 0.000 2.266 192 E HA 0.539 4.890 4.350 0.001 0.000 0.268 192 E C -0.521 175.940 176.600 -0.232 0.000 0.879 192 E CA -0.936 55.372 56.400 -0.153 0.000 0.762 192 E CB 1.067 30.743 29.700 -0.039 0.000 1.199 192 E HN 0.086 nan 8.360 nan 0.000 0.422 193 F N 2.648 122.608 119.950 0.017 0.000 2.375 193 F HA 0.254 4.782 4.527 0.001 0.000 0.362 193 F C 0.550 176.443 175.800 0.156 0.000 1.129 193 F CA -0.426 57.611 58.000 0.063 0.000 1.154 193 F CB 0.452 39.437 39.000 -0.027 0.000 1.205 193 F HN 0.142 nan 8.300 nan 0.000 0.513 194 I N 5.091 125.838 120.570 0.294 0.000 2.331 194 I HA 0.128 4.299 4.170 0.001 0.000 0.292 194 I C -0.096 176.144 176.117 0.205 0.000 0.998 194 I CA -0.937 60.494 61.300 0.218 0.000 1.267 194 I CB 1.216 39.273 38.000 0.094 0.000 1.386 194 I HN 0.325 nan 8.210 nan 0.000 0.476 195 L N 8.762 130.074 121.223 0.149 0.000 2.534 195 L HA 0.057 4.397 4.340 0.001 0.000 0.271 195 L C 0.806 177.549 176.870 -0.211 0.000 1.178 195 L CA 0.686 55.359 54.840 -0.279 0.000 0.907 195 L CB 0.625 42.511 42.059 -0.288 0.000 1.164 195 L HN 0.545 nan 8.230 nan 0.000 0.482 196 V N -0.180 119.568 119.914 -0.277 0.000 3.473 196 V HA 0.473 4.593 4.120 0.001 0.000 0.253 196 V C -0.092 175.894 176.094 -0.180 0.000 1.340 196 V CA 0.066 62.270 62.300 -0.160 0.000 1.103 196 V CB 0.389 32.159 31.823 -0.088 0.000 0.881 196 V HN 0.708 nan 8.190 nan 0.000 0.451 197 D N 1.609 121.851 120.400 -0.264 0.000 2.686 197 D HA 0.432 5.072 4.640 0.001 0.000 0.249 197 D C -1.072 175.060 176.300 -0.281 0.000 1.260 197 D CA -0.187 53.681 54.000 -0.221 0.000 0.910 197 D CB 2.332 43.026 40.800 -0.176 0.000 1.323 197 D HN 0.349 nan 8.370 nan 0.000 0.561 198 K N 1.079 121.355 120.400 -0.206 0.000 2.183 198 K HA 0.195 4.515 4.320 0.001 0.000 0.274 198 K C -0.321 176.208 176.600 -0.119 0.000 1.009 198 K CA -0.608 55.568 56.287 -0.185 0.000 0.888 198 K CB 1.205 33.641 32.500 -0.106 0.000 1.078 198 K HN 0.286 nan 8.250 nan 0.000 0.459 199 D N 1.530 121.870 120.400 -0.099 0.000 2.737 199 D HA -0.158 4.483 4.640 0.001 0.000 0.238 199 D C -1.037 175.223 176.300 -0.067 0.000 1.157 199 D CA 0.313 54.285 54.000 -0.048 0.000 0.694 199 D CB -0.616 40.178 40.800 -0.010 0.000 1.021 199 D HN 0.125 nan 8.370 nan 0.000 0.420 200 V N 2.442 122.302 119.914 -0.091 0.000 2.555 200 V HA 0.279 4.400 4.120 0.001 0.000 0.286 200 V C 0.828 176.877 176.094 -0.075 0.000 1.044 200 V CA 0.111 62.355 62.300 -0.094 0.000 1.026 200 V CB 1.566 33.319 31.823 -0.116 0.000 0.981 200 V HN 0.128 nan 8.190 nan 0.000 0.480 201 K N 4.652 125.011 120.400 -0.069 0.000 2.324 201 K HA 0.535 4.856 4.320 0.001 0.000 0.253 201 K C -0.467 176.099 176.600 -0.057 0.000 0.932 201 K CA -0.721 55.533 56.287 -0.056 0.000 0.799 201 K CB 2.797 35.271 32.500 -0.044 0.000 1.154 201 K HN 0.601 nan 8.250 nan 0.000 0.425 202 I N 1.739 122.282 120.570 -0.045 0.000 2.779 202 I HA 0.020 4.191 4.170 0.001 0.000 0.285 202 I C 0.443 176.546 176.117 -0.022 0.000 1.134 202 I CA -0.152 61.126 61.300 -0.036 0.000 1.398 202 I CB 0.643 38.633 38.000 -0.017 0.000 1.404 202 I HN 0.378 nan 8.210 nan 0.000 0.587 203 K N 5.064 125.453 120.400 -0.018 0.000 2.469 203 K HA -0.073 4.248 4.320 0.001 0.000 0.274 203 K C 0.938 177.548 176.600 0.017 0.000 0.983 203 K CA 0.266 56.551 56.287 -0.003 0.000 0.974 203 K CB 0.550 33.051 32.500 0.002 0.000 0.913 203 K HN 0.507 nan 8.250 nan 0.000 0.493 204 K N 1.671 122.083 120.400 0.020 0.000 2.063 204 K HA -0.141 4.180 4.320 0.001 0.000 0.208 204 K C 0.206 176.841 176.600 0.058 0.000 1.048 204 K CA 1.565 57.873 56.287 0.034 0.000 0.928 204 K CB 0.224 32.742 32.500 0.031 0.000 0.713 204 K HN 0.312 nan 8.250 nan 0.000 0.442 205 K N -0.746 119.691 120.400 0.062 0.000 2.523 205 K HA 0.283 4.603 4.320 0.001 0.000 0.257 205 K C -0.908 175.730 176.600 0.063 0.000 0.932 205 K CA -0.532 55.812 56.287 0.095 0.000 0.812 205 K CB 2.077 34.641 32.500 0.107 0.000 1.326 205 K HN 0.178 nan 8.250 nan 0.000 0.433 206 G N 1.304 110.151 108.800 0.079 0.000 2.795 206 G HA2 0.413 4.373 3.960 0.001 0.000 0.267 206 G HA3 0.413 4.373 3.960 0.001 0.000 0.267 206 G C -0.399 174.301 174.900 -0.334 0.000 1.362 206 G CA -0.374 44.709 45.100 -0.030 0.000 1.048 206 G HN 0.572 nan 8.290 nan 0.000 0.547 207 K N -1.003 119.117 120.400 -0.467 0.000 2.586 207 K HA 0.342 4.663 4.320 0.001 0.000 0.198 207 K C -0.662 175.594 176.600 -0.573 0.000 1.170 207 K CA 0.054 55.800 56.287 -0.902 0.000 1.069 207 K CB 0.810 33.046 32.500 -0.440 0.000 0.944 207 K HN 0.263 nan 8.250 nan 0.000 0.572 208 I N 1.488 121.939 120.570 -0.197 0.000 2.533 208 I HA 0.292 4.463 4.170 0.001 0.000 0.290 208 I C -1.000 175.314 176.117 0.327 0.000 1.056 208 I CA -1.356 59.980 61.300 0.060 0.000 1.057 208 I CB 1.481 39.463 38.000 -0.030 0.000 1.240 208 I HN -0.008 nan 8.210 nan 0.000 0.423 209 Y N 3.499 123.968 120.300 0.283 0.000 2.429 209 Y HA 0.778 5.329 4.550 0.001 0.000 0.342 209 Y C -0.457 175.538 175.900 0.158 0.000 1.004 209 Y CA -1.175 57.065 58.100 0.233 0.000 1.075 209 Y CB 1.764 40.338 38.460 0.189 0.000 1.214 209 Y HN 0.415 nan 8.280 nan 0.000 0.455 210 S N 6.338 122.158 115.700 0.200 0.000 2.707 210 S HA 0.790 5.260 4.470 0.001 0.000 0.312 210 S C -1.251 173.378 174.600 0.048 0.000 1.116 210 S CA -0.564 57.743 58.200 0.178 0.000 1.078 210 S CB -0.148 63.304 63.200 0.420 0.000 0.997 210 S HN 1.053 nan 8.310 nan 0.000 0.477 211 L N 2.702 123.825 121.223 -0.167 0.000 2.838 211 L HA 0.698 5.039 4.340 0.001 0.000 0.266 211 L C -1.181 175.028 176.870 -1.102 0.000 1.040 211 L CA -1.070 53.370 54.840 -0.666 0.000 0.906 211 L CB 1.527 43.321 42.059 -0.442 0.000 1.501 211 L HN 0.442 nan 8.230 nan 0.000 0.407 212 N N 1.288 119.191 118.700 -1.329 0.000 2.508 212 N HA 0.127 4.867 4.740 0.001 0.000 0.253 212 N C 0.295 175.627 175.510 -0.298 0.000 1.145 212 N CA 0.214 52.742 53.050 -0.870 0.000 0.973 212 N CB 0.410 38.484 38.487 -0.688 0.000 1.305 212 N HN 0.794 nan 8.380 nan 0.000 0.506 213 E N 1.223 121.328 120.200 -0.159 0.000 2.478 213 E HA -0.059 4.292 4.350 0.001 0.000 0.198 213 E C 1.439 177.934 176.600 -0.174 0.000 1.046 213 E CA 0.231 56.642 56.400 0.018 0.000 0.870 213 E CB 0.184 29.921 29.700 0.062 0.000 0.818 213 E HN 0.694 nan 8.360 nan 0.000 0.527 214 G N 0.584 109.211 108.800 -0.288 0.000 2.448 214 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 214 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 214 G C 0.654 175.395 174.900 -0.265 0.000 1.127 214 G CA 0.426 45.323 45.100 -0.339 0.000 0.766 214 G HN 0.214 nan 8.290 nan 0.000 0.552 215 Y N 0.663 120.854 120.300 -0.182 0.000 2.867 215 Y HA 0.599 5.150 4.550 0.001 0.000 0.351 215 Y C 1.861 177.356 175.900 -0.674 0.000 1.046 215 Y CA -1.296 56.665 58.100 -0.232 0.000 1.520 215 Y CB -0.332 38.099 38.460 -0.049 0.000 1.337 215 Y HN 0.188 nan 8.280 nan 0.000 0.525 216 A N 0.585 122.890 122.820 -0.859 0.000 2.066 216 A HA -0.169 4.152 4.320 0.001 0.000 0.218 216 A C 2.268 179.419 177.584 -0.721 0.000 1.157 216 A CA 1.255 52.341 52.037 -1.584 0.000 0.670 216 A CB -0.299 18.157 19.000 -0.906 0.000 0.804 216 A HN 0.566 nan 8.150 nan 0.000 0.453 217 K N -0.576 119.621 120.400 -0.339 0.000 2.515 217 K HA -0.098 4.223 4.320 0.001 0.000 0.196 217 K C -0.114 176.434 176.600 -0.088 0.000 1.038 217 K CA 1.584 57.779 56.287 -0.152 0.000 0.967 217 K CB -0.014 32.436 32.500 -0.083 0.000 0.780 217 K HN 0.261 nan 8.250 nan 0.000 0.483 218 D N -0.177 120.168 120.400 -0.091 0.000 2.433 218 D HA 0.089 4.730 4.640 0.001 0.000 0.211 218 D C -0.246 176.171 176.300 0.195 0.000 1.114 218 D CA -0.199 53.826 54.000 0.042 0.000 0.837 218 D CB 0.091 40.922 40.800 0.052 0.000 0.984 218 D HN 0.016 nan 8.370 nan 0.000 0.505 219 F N 1.890 121.862 119.950 0.036 0.000 2.589 219 F HA 0.072 4.600 4.527 0.001 0.000 0.352 219 F C 1.324 177.141 175.800 0.028 0.000 1.168 219 F CA -0.999 57.021 58.000 0.032 0.000 1.353 219 F CB -0.019 38.995 39.000 0.022 0.000 1.116 219 F HN -0.231 nan 8.300 nan 0.000 0.608 220 D N 2.903 123.432 120.400 0.216 0.000 2.425 220 D HA 0.134 4.775 4.640 0.001 0.000 0.247 220 D C -1.573 174.762 176.300 0.059 0.000 1.147 220 D CA -1.164 52.898 54.000 0.103 0.000 0.879 220 D CB 1.018 41.863 40.800 0.076 0.000 1.179 220 D HN 0.095 nan 8.370 nan 0.000 0.456 221 P HA -0.250 nan 4.420 nan 0.000 0.218 221 P C 0.621 177.735 177.300 -0.311 0.000 1.147 221 P CA 1.514 64.603 63.100 -0.020 0.000 0.827 221 P CB 0.166 31.936 31.700 0.117 0.000 0.778 222 A N -1.047 121.475 122.820 -0.497 0.000 1.897 222 A HA -0.115 4.206 4.320 0.001 0.000 0.215 222 A C 2.296 179.776 177.584 -0.172 0.000 1.181 222 A CA 1.543 53.202 52.037 -0.631 0.000 0.620 222 A CB -1.486 17.206 19.000 -0.514 0.000 0.821 222 A HN 0.036 nan 8.150 nan 0.000 0.443 223 V N -0.006 119.899 119.914 -0.016 0.000 2.343 223 V HA -0.231 3.890 4.120 0.001 0.000 0.247 223 V C 2.723 178.828 176.094 0.019 0.000 1.051 223 V CA 2.475 64.780 62.300 0.009 0.000 1.036 223 V CB -1.382 30.281 31.823 -0.267 0.000 0.654 223 V HN 0.594 nan 8.190 nan 0.000 0.451 224 T N -0.409 114.199 114.554 0.089 0.000 2.746 224 T HA -0.250 4.101 4.350 0.001 0.000 0.267 224 T C 1.866 176.607 174.700 0.069 0.000 1.039 224 T CA 1.921 64.119 62.100 0.164 0.000 1.142 224 T CB -0.170 68.796 68.868 0.163 0.000 0.866 224 T HN 0.695 nan 8.240 nan 0.000 0.444 225 E N -0.269 119.939 120.200 0.013 0.000 2.046 225 E HA -0.148 4.203 4.350 0.001 0.000 0.190 225 E C 2.045 178.649 176.600 0.008 0.000 0.982 225 E CA 0.655 57.062 56.400 0.012 0.000 0.800 225 E CB -0.287 29.429 29.700 0.027 0.000 0.756 225 E HN 0.556 nan 8.360 nan 0.000 0.449 226 Y N 1.211 121.463 120.300 -0.081 0.000 2.081 226 Y HA -0.271 4.279 4.550 0.001 0.000 0.280 226 Y C 1.982 177.791 175.900 -0.151 0.000 1.163 226 Y CA 1.880 59.937 58.100 -0.071 0.000 1.135 226 Y CB -0.158 38.337 38.460 0.059 0.000 0.970 226 Y HN 0.150 nan 8.280 nan 0.000 0.498 227 I N 0.258 120.743 120.570 -0.141 0.000 2.315 227 I HA -0.259 3.911 4.170 0.001 0.000 0.248 227 I C 2.316 178.268 176.117 -0.274 0.000 1.117 227 I CA 1.239 62.338 61.300 -0.334 0.000 1.404 227 I CB -1.469 36.442 38.000 -0.148 0.000 1.071 227 I HN 0.381 nan 8.210 nan 0.000 0.419 228 Q N 0.665 120.409 119.800 -0.093 0.000 2.124 228 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 228 Q C 2.355 178.339 176.000 -0.026 0.000 0.977 228 Q CA 1.221 57.038 55.803 0.022 0.000 0.850 228 Q CB -0.237 28.515 28.738 0.023 0.000 0.901 228 Q HN 0.495 nan 8.270 nan 0.000 0.429 229 R N 0.255 120.648 120.500 -0.180 0.000 2.159 229 R HA -0.107 4.234 4.340 0.001 0.000 0.237 229 R C 2.037 178.135 176.300 -0.338 0.000 1.131 229 R CA 0.809 56.769 56.100 -0.233 0.000 0.982 229 R CB 0.103 30.215 30.300 -0.313 0.000 0.868 229 R HN 0.063 nan 8.270 nan 0.000 0.453 230 K N 0.593 120.684 120.400 -0.514 0.000 2.137 230 K HA -0.038 4.283 4.320 0.001 0.000 0.202 230 K C 1.797 178.233 176.600 -0.274 0.000 1.052 230 K CA 1.179 57.116 56.287 -0.584 0.000 0.961 230 K CB 0.062 32.018 32.500 -0.906 0.000 0.741 230 K HN 0.144 nan 8.250 nan 0.000 0.452 231 K N -0.594 119.660 120.400 -0.244 0.000 2.243 231 K HA 0.080 4.401 4.320 0.001 0.000 0.201 231 K C 0.062 176.316 176.600 -0.577 0.000 1.051 231 K CA 0.565 56.667 56.287 -0.309 0.000 0.970 231 K CB 0.247 32.603 32.500 -0.241 0.000 0.755 231 K HN -0.040 nan 8.250 nan 0.000 0.465 232 F N 1.382 121.286 119.950 -0.077 0.000 2.622 232 F HA 0.269 4.796 4.527 0.001 0.000 0.338 232 F C -2.554 173.208 175.800 -0.063 0.000 1.334 232 F CA -2.617 55.352 58.000 -0.051 0.000 1.179 232 F CB 1.004 39.977 39.000 -0.046 0.000 1.471 232 F HN -0.251 nan 8.300 nan 0.000 0.576 233 P HA 0.110 nan 4.420 nan 0.000 0.271 233 P C -1.783 175.541 177.300 0.040 0.000 1.226 233 P CA -1.156 61.952 63.100 0.013 0.000 0.765 233 P CB 0.613 32.318 31.700 0.008 0.000 0.835 234 P HA -0.156 nan 4.420 nan 0.000 0.218 234 P C 0.684 177.997 177.300 0.023 0.000 1.149 234 P CA 1.422 64.537 63.100 0.025 0.000 0.817 234 P CB -0.052 31.655 31.700 0.011 0.000 0.785 235 D N -0.574 119.838 120.400 0.020 0.000 2.332 235 D HA -0.082 4.559 4.640 0.001 0.000 0.244 235 D C -0.176 176.140 176.300 0.026 0.000 1.136 235 D CA -0.367 53.646 54.000 0.022 0.000 0.884 235 D CB -1.700 39.114 40.800 0.024 0.000 0.906 235 D HN 0.076 nan 8.370 nan 0.000 0.520 236 N N -0.462 118.256 118.700 0.028 0.000 2.735 236 N HA -0.209 4.531 4.740 0.001 0.000 0.248 236 N C -0.628 174.900 175.510 0.029 0.000 1.083 236 N CA 0.978 54.045 53.050 0.028 0.000 0.703 236 N CB -1.268 37.233 38.487 0.024 0.000 1.005 236 N HN 0.549 nan 8.380 nan 0.000 0.550 237 S N -1.556 114.165 115.700 0.035 0.000 2.766 237 S HA 0.831 5.302 4.470 0.001 0.000 0.307 237 S C 0.371 174.998 174.600 0.044 0.000 1.121 237 S CA -0.566 57.660 58.200 0.042 0.000 0.980 237 S CB 1.892 65.127 63.200 0.059 0.000 1.159 237 S HN 0.411 nan 8.310 nan 0.000 0.546 238 A N 1.658 124.506 122.820 0.047 0.000 2.520 238 A HA 0.531 4.851 4.320 0.001 0.000 0.245 238 A C -2.390 175.245 177.584 0.086 0.000 1.072 238 A CA -0.980 51.082 52.037 0.042 0.000 0.761 238 A CB -1.202 17.811 19.000 0.022 0.000 1.004 238 A HN 0.659 nan 8.150 nan 0.000 0.499 239 P HA 0.177 nan 4.420 nan 0.000 0.271 239 P C -0.601 176.824 177.300 0.208 0.000 1.216 239 P CA 0.005 63.158 63.100 0.089 0.000 0.776 239 P CB 0.171 31.849 31.700 -0.037 0.000 0.881 240 Y N 0.919 121.237 120.300 0.031 0.000 2.578 240 Y HA 0.275 4.825 4.550 0.001 0.000 0.339 240 Y C 1.771 177.732 175.900 0.103 0.000 1.231 240 Y CA 0.346 58.510 58.100 0.107 0.000 1.461 240 Y CB -0.354 38.252 38.460 0.243 0.000 1.323 240 Y HN 0.402 nan 8.280 nan 0.000 0.590 241 G N 0.648 109.511 108.800 0.104 0.000 2.503 241 G HA2 0.511 4.472 3.960 0.001 0.000 0.257 241 G HA3 0.511 4.472 3.960 0.001 0.000 0.257 241 G C -1.008 173.796 174.900 -0.161 0.000 1.214 241 G CA -0.271 44.819 45.100 -0.016 0.000 0.839 241 G HN 0.821 nan 8.290 nan 0.000 0.559 242 A N 1.858 124.495 122.820 -0.306 0.000 2.317 242 A HA 0.854 5.175 4.320 0.001 0.000 0.327 242 A C -0.011 177.403 177.584 -0.282 0.000 1.178 242 A CA -0.726 50.947 52.037 -0.607 0.000 0.817 242 A CB 1.101 19.736 19.000 -0.607 0.000 1.189 242 A HN 0.526 nan 8.150 nan 0.000 0.489 243 R N 0.819 121.191 120.500 -0.213 0.000 2.574 243 R HA 0.430 4.771 4.340 0.001 0.000 0.288 243 R C -2.270 174.088 176.300 0.097 0.000 1.004 243 R CA -0.470 55.597 56.100 -0.056 0.000 0.895 243 R CB 1.600 31.868 30.300 -0.054 0.000 1.191 243 R HN 0.763 nan 8.270 nan 0.000 0.444 244 Y N 2.213 122.487 120.300 -0.044 0.000 2.325 244 Y HA 0.148 4.698 4.550 0.001 0.000 0.336 244 Y C 0.514 176.428 175.900 0.023 0.000 1.130 244 Y CA -0.448 57.660 58.100 0.014 0.000 1.264 244 Y CB 0.882 39.336 38.460 -0.010 0.000 1.128 244 Y HN 0.334 nan 8.280 nan 0.000 0.469 245 V N 3.375 123.137 119.914 -0.254 0.000 2.358 245 V HA -0.043 4.077 4.120 0.001 0.000 0.246 245 V C 1.816 177.701 176.094 -0.348 0.000 1.047 245 V CA 2.375 64.541 62.300 -0.223 0.000 1.035 245 V CB -0.889 30.843 31.823 -0.151 0.000 0.658 245 V HN 1.225 nan 8.190 nan 0.000 0.452 246 G N -0.647 107.714 108.800 -0.732 0.000 2.176 246 G HA2 -0.222 3.739 3.960 0.001 0.000 0.232 246 G HA3 -0.222 3.739 3.960 0.001 0.000 0.232 246 G C 0.342 175.129 174.900 -0.189 0.000 0.986 246 G CA 0.229 45.006 45.100 -0.538 0.000 0.643 246 G HN 0.521 nan 8.290 nan 0.000 0.522 247 S N 0.272 115.860 115.700 -0.187 0.000 2.530 247 S HA 0.608 5.079 4.470 0.001 0.000 0.322 247 S C 1.257 175.778 174.600 -0.133 0.000 1.085 247 S CA -0.046 58.100 58.200 -0.089 0.000 1.096 247 S CB 1.116 64.274 63.200 -0.069 0.000 0.988 247 S HN 0.334 nan 8.310 nan 0.000 0.466 248 M N 4.167 123.713 119.600 -0.090 0.000 2.080 248 M HA -0.110 4.371 4.480 0.001 0.000 0.260 248 M C 1.537 177.619 176.300 -0.364 0.000 1.068 248 M CA 2.076 57.250 55.300 -0.210 0.000 1.109 248 M CB -0.345 32.211 32.600 -0.072 0.000 1.342 248 M HN 0.625 nan 8.290 nan 0.000 0.405 249 V N 0.725 120.465 119.914 -0.290 0.000 2.324 249 V HA -0.315 3.805 4.120 0.001 0.000 0.250 249 V C 2.602 178.465 176.094 -0.385 0.000 1.060 249 V CA 2.150 64.190 62.300 -0.434 0.000 1.042 249 V CB -1.614 30.039 31.823 -0.284 0.000 0.650 249 V HN 0.645 nan 8.190 nan 0.000 0.450 250 A N -0.628 122.056 122.820 -0.227 0.000 1.897 250 A HA -0.187 4.134 4.320 0.001 0.000 0.215 250 A C 2.063 179.568 177.584 -0.132 0.000 1.181 250 A CA 1.653 53.613 52.037 -0.128 0.000 0.620 250 A CB -0.484 18.465 19.000 -0.085 0.000 0.821 250 A HN 0.543 nan 8.150 nan 0.000 0.443 251 D N -0.189 120.071 120.400 -0.234 0.000 2.117 251 D HA -0.083 4.557 4.640 0.001 0.000 0.198 251 D C 2.097 178.202 176.300 -0.324 0.000 0.982 251 D CA 1.378 55.235 54.000 -0.239 0.000 0.828 251 D CB -0.171 40.482 40.800 -0.245 0.000 0.967 251 D HN 0.213 nan 8.370 nan 0.000 0.464 252 V N 0.721 120.327 119.914 -0.514 0.000 2.358 252 V HA -0.240 3.881 4.120 0.001 0.000 0.246 252 V C 2.328 178.318 176.094 -0.174 0.000 1.047 252 V CA 1.643 63.698 62.300 -0.409 0.000 1.035 252 V CB -0.549 30.980 31.823 -0.491 0.000 0.658 252 V HN 0.207 nan 8.190 nan 0.000 0.452 253 H N 0.493 119.414 119.070 -0.247 0.000 2.321 253 H HA -0.153 4.404 4.556 0.001 0.000 0.300 253 H C 2.487 177.828 175.328 0.022 0.000 1.087 253 H CA 2.278 58.306 56.048 -0.033 0.000 1.319 253 H CB -0.129 29.647 29.762 0.022 0.000 1.379 253 H HN 0.199 nan 8.280 nan 0.000 0.501 254 R N -0.399 120.122 120.500 0.034 0.000 2.096 254 R HA -0.163 4.177 4.340 0.001 0.000 0.240 254 R C 1.923 178.269 176.300 0.076 0.000 1.139 254 R CA 2.174 58.332 56.100 0.097 0.000 0.952 254 R CB -0.485 29.882 30.300 0.112 0.000 0.854 254 R HN 0.418 nan 8.270 nan 0.000 0.436 255 T N 1.924 116.496 114.554 0.029 0.000 2.665 255 T HA -0.208 4.143 4.350 0.001 0.000 0.268 255 T C 1.713 176.414 174.700 0.001 0.000 1.035 255 T CA 1.490 63.617 62.100 0.046 0.000 1.151 255 T CB -0.346 68.553 68.868 0.051 0.000 0.862 255 T HN 0.191 nan 8.240 nan 0.000 0.438 256 L N 0.912 122.098 121.223 -0.060 0.000 2.046 256 L HA -0.023 4.318 4.340 0.001 0.000 0.208 256 L C 2.380 179.150 176.870 -0.166 0.000 1.077 256 L CA 1.495 56.277 54.840 -0.097 0.000 0.747 256 L CB -0.577 41.427 42.059 -0.092 0.000 0.896 256 L HN 0.096 nan 8.230 nan 0.000 0.432 257 V N -1.782 117.980 119.914 -0.254 0.000 2.379 257 V HA -0.198 3.923 4.120 0.001 0.000 0.243 257 V C 1.879 177.747 176.094 -0.375 0.000 1.035 257 V CA 1.473 63.555 62.300 -0.364 0.000 1.035 257 V CB -0.450 31.084 31.823 -0.482 0.000 0.673 257 V HN 0.418 nan 8.190 nan 0.000 0.457 258 Y N 0.164 120.408 120.300 -0.092 0.000 2.497 258 Y HA 0.506 5.056 4.550 0.001 0.000 0.265 258 Y C 1.392 177.261 175.900 -0.051 0.000 1.111 258 Y CA 0.537 58.599 58.100 -0.064 0.000 1.288 258 Y CB 0.268 38.694 38.460 -0.057 0.000 1.082 258 Y HN 0.348 nan 8.280 nan 0.000 0.536 259 G N -0.510 108.336 108.800 0.078 0.000 2.756 259 G HA2 0.333 4.294 3.960 0.001 0.000 0.678 259 G HA3 0.333 4.294 3.960 0.001 0.000 0.678 259 G C 0.076 175.034 174.900 0.095 0.000 1.349 259 G CA -0.533 44.604 45.100 0.063 0.000 0.847 259 G HN 1.094 nan 8.290 nan 0.000 0.548 260 G N -1.261 107.610 108.800 0.117 0.000 2.337 260 G HA2 0.460 4.421 3.960 0.001 0.000 0.197 260 G HA3 0.460 4.421 3.960 0.001 0.000 0.197 260 G C -0.582 174.453 174.900 0.224 0.000 1.238 260 G CA 0.213 45.426 45.100 0.188 0.000 1.119 260 G HN 2.316 nan 8.290 nan 0.000 0.514 261 I N -0.574 120.165 120.570 0.282 0.000 2.722 261 I HA 0.795 4.965 4.170 0.001 0.000 0.295 261 I C -1.547 174.737 176.117 0.279 0.000 1.161 261 I CA -1.286 60.163 61.300 0.249 0.000 1.032 261 I CB 1.868 40.023 38.000 0.259 0.000 1.244 261 I HN 0.859 nan 8.210 nan 0.000 0.421 262 F N 7.927 127.908 119.950 0.052 0.000 2.529 262 F HA 0.749 5.277 4.527 0.001 0.000 0.320 262 F C -2.011 173.776 175.800 -0.023 0.000 1.118 262 F CA -0.631 57.400 58.000 0.051 0.000 0.915 262 F CB 1.470 40.505 39.000 0.058 0.000 1.161 262 F HN 0.213 nan 8.300 nan 0.000 0.445 263 L N 7.067 127.805 121.223 -0.808 0.000 2.381 263 L HA 0.389 4.730 4.340 0.001 0.000 0.274 263 L C -1.558 174.829 176.870 -0.806 0.000 0.988 263 L CA -0.642 53.780 54.840 -0.697 0.000 0.824 263 L CB 1.716 43.463 42.059 -0.521 0.000 1.263 263 L HN 0.575 nan 8.230 nan 0.000 0.410 264 Y N 4.986 124.947 120.300 -0.565 0.000 2.662 264 Y HA 0.479 5.029 4.550 0.001 0.000 0.358 264 Y C -2.601 173.187 175.900 -0.187 0.000 1.041 264 Y CA -2.517 55.402 58.100 -0.300 0.000 1.184 264 Y CB 0.846 39.228 38.460 -0.129 0.000 1.114 264 Y HN 0.375 nan 8.280 nan 0.000 0.650 265 P HA 0.468 nan 4.420 nan 0.000 0.287 265 P C -0.827 176.523 177.300 0.082 0.000 1.296 265 P CA -0.665 62.418 63.100 -0.029 0.000 0.811 265 P CB 1.257 32.861 31.700 -0.160 0.000 1.211 266 A N 1.316 124.183 122.820 0.077 0.000 2.440 266 A HA 0.430 4.751 4.320 0.001 0.000 0.251 266 A C 0.464 178.119 177.584 0.120 0.000 1.089 266 A CA -0.058 52.041 52.037 0.103 0.000 0.779 266 A CB -0.941 18.120 19.000 0.100 0.000 1.022 266 A HN 0.748 nan 8.150 nan 0.000 0.492 267 N N 1.428 120.205 118.700 0.128 0.000 3.255 267 N HA 0.444 5.184 4.740 0.001 0.000 0.359 267 N C 0.124 175.691 175.510 0.094 0.000 1.463 267 N CA -0.635 52.496 53.050 0.134 0.000 0.695 267 N CB 0.181 38.773 38.487 0.174 0.000 1.581 267 N HN 0.321 nan 8.380 nan 0.000 0.622 268 K N -0.671 119.777 120.400 0.080 0.000 2.186 268 K HA 0.092 4.412 4.320 0.001 0.000 0.202 268 K C 1.640 178.263 176.600 0.038 0.000 1.052 268 K CA 0.724 57.043 56.287 0.052 0.000 0.965 268 K CB 0.021 32.547 32.500 0.042 0.000 0.746 268 K HN 0.467 nan 8.250 nan 0.000 0.457 269 K N 0.579 121.000 120.400 0.035 0.000 2.044 269 K HA 0.067 4.387 4.320 0.001 0.000 0.204 269 K C -0.048 176.566 176.600 0.023 0.000 1.049 269 K CA 1.053 57.349 56.287 0.015 0.000 0.945 269 K CB 0.238 32.732 32.500 -0.009 0.000 0.724 269 K HN -0.058 nan 8.250 nan 0.000 0.440 270 S N 3.020 118.745 115.700 0.042 0.000 2.328 270 S HA 0.228 4.699 4.470 0.001 0.000 0.204 270 S C -2.153 172.480 174.600 0.055 0.000 1.475 270 S CA -1.256 56.971 58.200 0.044 0.000 1.148 270 S CB 1.658 64.891 63.200 0.055 0.000 1.077 270 S HN 0.262 nan 8.310 nan 0.000 0.479 271 P HA -0.047 nan 4.420 nan 0.000 0.225 271 P C 0.042 177.370 177.300 0.047 0.000 1.148 271 P CA 0.964 64.094 63.100 0.051 0.000 0.779 271 P CB -0.040 31.684 31.700 0.041 0.000 0.780 272 N N -0.433 118.286 118.700 0.032 0.000 2.328 272 N HA 0.339 5.079 4.740 0.001 0.000 0.247 272 N C 0.712 176.227 175.510 0.008 0.000 1.165 272 N CA 0.311 53.372 53.050 0.018 0.000 0.873 272 N CB 0.488 38.978 38.487 0.005 0.000 1.125 272 N HN 0.059 nan 8.380 nan 0.000 0.513 273 G N 1.159 109.976 108.800 0.029 0.000 2.697 273 G HA2 -0.339 3.622 3.960 0.001 0.000 0.240 273 G HA3 -0.339 3.622 3.960 0.001 0.000 0.240 273 G C 0.339 175.211 174.900 -0.047 0.000 1.346 273 G CA 0.018 45.132 45.100 0.023 0.000 0.887 273 G HN 0.264 nan 8.290 nan 0.000 0.569 274 K N -1.123 119.156 120.400 -0.200 0.000 2.306 274 K HA 0.253 4.573 4.320 0.001 0.000 0.200 274 K C 1.415 177.857 176.600 -0.264 0.000 1.083 274 K CA 0.024 56.147 56.287 -0.274 0.000 0.959 274 K CB -0.031 32.190 32.500 -0.465 0.000 0.994 274 K HN 0.498 nan 8.250 nan 0.000 0.492 275 L N 3.355 124.372 121.223 -0.343 0.000 2.467 275 L HA 0.154 4.494 4.340 0.001 0.000 0.270 275 L C 0.465 177.262 176.870 -0.121 0.000 1.205 275 L CA -0.454 54.274 54.840 -0.187 0.000 0.828 275 L CB 0.328 42.315 42.059 -0.120 0.000 1.101 275 L HN 0.050 nan 8.230 nan 0.000 0.479 276 R N 1.741 122.174 120.500 -0.112 0.000 2.357 276 R HA 0.149 4.490 4.340 0.001 0.000 0.296 276 R C 0.718 176.843 176.300 -0.291 0.000 1.052 276 R CA -0.619 55.344 56.100 -0.229 0.000 0.988 276 R CB 1.208 31.294 30.300 -0.357 0.000 1.025 276 R HN 0.515 nan 8.270 nan 0.000 0.469 277 L N 3.397 124.456 121.223 -0.274 0.000 2.072 277 L HA -0.045 4.295 4.340 0.001 0.000 0.205 277 L C 1.822 178.569 176.870 -0.206 0.000 1.079 277 L CA 1.661 56.390 54.840 -0.184 0.000 0.752 277 L CB -0.195 41.791 42.059 -0.123 0.000 0.906 277 L HN 0.588 nan 8.230 nan 0.000 0.436 278 L N -1.045 119.965 121.223 -0.356 0.000 2.109 278 L HA -0.129 4.212 4.340 0.001 0.000 0.207 278 L C 1.635 178.474 176.870 -0.051 0.000 1.086 278 L CA 1.334 56.062 54.840 -0.187 0.000 0.760 278 L CB -0.503 41.451 42.059 -0.176 0.000 0.910 278 L HN 0.531 nan 8.230 nan 0.000 0.437 279 Y N -3.606 116.726 120.300 0.053 0.000 2.626 279 Y HA 0.397 4.948 4.550 0.001 0.000 0.248 279 Y C 1.439 177.374 175.900 0.058 0.000 1.147 279 Y CA -0.764 57.375 58.100 0.065 0.000 1.219 279 Y CB -0.298 38.187 38.460 0.043 0.000 1.279 279 Y HN -0.004 nan 8.280 nan 0.000 0.541 280 E N -0.191 120.042 120.200 0.054 0.000 2.870 280 E HA 0.071 4.422 4.350 0.001 0.000 0.185 280 E C 1.348 177.961 176.600 0.022 0.000 1.084 280 E CA 0.826 57.267 56.400 0.067 0.000 1.246 280 E CB -0.211 29.524 29.700 0.058 0.000 1.382 280 E HN 0.305 nan 8.360 nan 0.000 0.492 281 C N 1.488 120.781 119.300 -0.011 0.000 2.446 281 C HA -0.018 4.442 4.460 0.001 0.000 0.277 281 C C 2.426 177.434 174.990 0.029 0.000 1.275 281 C CA 0.783 59.810 59.018 0.014 0.000 1.727 281 C CB -1.240 26.498 27.740 -0.002 0.000 2.010 281 C HN 0.456 nan 8.230 nan 0.000 0.486 282 N N 1.044 119.759 118.700 0.025 0.000 2.106 282 N HA -0.096 4.644 4.740 0.001 0.000 0.188 282 N C -1.043 174.504 175.510 0.063 0.000 1.029 282 N CA 1.258 54.343 53.050 0.057 0.000 0.848 282 N CB -0.645 37.891 38.487 0.082 0.000 1.007 282 N HN 0.386 nan 8.380 nan 0.000 0.423 283 P HA -0.108 nan 4.420 nan 0.000 0.217 283 P C 1.073 178.411 177.300 0.063 0.000 1.150 283 P CA 1.125 64.222 63.100 -0.004 0.000 0.832 283 P CB 0.128 31.796 31.700 -0.053 0.000 0.787 284 M N -1.295 118.338 119.600 0.055 0.000 2.254 284 M HA 0.027 4.508 4.480 0.001 0.000 0.265 284 M C 2.027 178.371 176.300 0.073 0.000 1.066 284 M CA 1.215 56.548 55.300 0.055 0.000 1.123 284 M CB -1.883 30.714 32.600 -0.005 0.000 1.388 284 M HN -0.111 nan 8.290 nan 0.000 0.425 285 A N -1.072 121.798 122.820 0.083 0.000 1.897 285 A HA -0.188 4.132 4.320 0.001 0.000 0.215 285 A C 2.178 179.825 177.584 0.106 0.000 1.181 285 A CA 1.082 53.169 52.037 0.082 0.000 0.620 285 A CB -1.006 18.041 19.000 0.078 0.000 0.821 285 A HN 0.471 nan 8.150 nan 0.000 0.443 286 Y N 0.608 120.906 120.300 -0.003 0.000 2.145 286 Y HA -0.188 4.362 4.550 0.001 0.000 0.286 286 Y C 2.358 178.250 175.900 -0.014 0.000 1.145 286 Y CA 2.038 60.130 58.100 -0.013 0.000 1.148 286 Y CB -0.213 38.224 38.460 -0.038 0.000 0.981 286 Y HN 0.077 nan 8.280 nan 0.000 0.507 287 V N 0.279 120.259 119.914 0.111 0.000 2.255 287 V HA -0.405 3.716 4.120 0.001 0.000 0.247 287 V C 2.445 178.523 176.094 -0.027 0.000 1.051 287 V CA 2.102 64.415 62.300 0.022 0.000 1.018 287 V CB -0.745 31.144 31.823 0.110 0.000 0.641 287 V HN 0.449 nan 8.190 nan 0.000 0.445 288 M N -0.383 119.224 119.600 0.011 0.000 2.073 288 M HA -0.217 4.264 4.480 0.001 0.000 0.258 288 M C 2.263 178.538 176.300 -0.042 0.000 1.070 288 M CA 1.856 57.154 55.300 -0.003 0.000 1.103 288 M CB -1.310 31.302 32.600 0.020 0.000 1.321 288 M HN 0.460 nan 8.290 nan 0.000 0.405 289 E N -0.300 119.862 120.200 -0.063 0.000 2.077 289 E HA -0.189 4.162 4.350 0.001 0.000 0.193 289 E C 1.921 178.438 176.600 -0.139 0.000 0.989 289 E CA 0.888 57.236 56.400 -0.087 0.000 0.800 289 E CB -0.126 29.525 29.700 -0.081 0.000 0.746 289 E HN 0.390 nan 8.360 nan 0.000 0.452 290 K N 0.145 120.401 120.400 -0.238 0.000 2.362 290 K HA -0.042 4.278 4.320 0.001 0.000 0.200 290 K C 1.499 178.019 176.600 -0.133 0.000 1.046 290 K CA 0.661 56.803 56.287 -0.241 0.000 0.952 290 K CB 0.068 32.336 32.500 -0.387 0.000 0.753 290 K HN 0.032 nan 8.250 nan 0.000 0.466 291 A N 0.144 122.904 122.820 -0.100 0.000 2.379 291 A HA 0.368 4.689 4.320 0.001 0.000 0.236 291 A C 1.103 178.658 177.584 -0.049 0.000 1.272 291 A CA 0.542 52.539 52.037 -0.067 0.000 0.886 291 A CB -0.167 18.800 19.000 -0.055 0.000 0.962 291 A HN 0.300 nan 8.150 nan 0.000 0.504 292 G N -1.458 107.313 108.800 -0.049 0.000 2.160 292 G HA2 -0.043 3.917 3.960 0.001 0.000 0.251 292 G HA3 -0.043 3.917 3.960 0.001 0.000 0.251 292 G C 0.653 175.544 174.900 -0.016 0.000 1.008 292 G CA 0.498 45.580 45.100 -0.030 0.000 0.724 292 G HN 1.341 nan 8.290 nan 0.000 0.514 293 G N -1.354 107.436 108.800 -0.017 0.000 2.753 293 G HA2 0.843 4.803 3.960 0.001 0.000 0.285 293 G HA3 0.843 4.803 3.960 0.001 0.000 0.285 293 G C -0.228 174.674 174.900 0.004 0.000 1.344 293 G CA -0.884 44.217 45.100 0.002 0.000 1.050 293 G HN 0.448 nan 8.290 nan 0.000 0.532 294 M N -0.676 118.933 119.600 0.016 0.000 2.619 294 M HA 0.647 5.128 4.480 0.001 0.000 0.297 294 M C -0.827 175.483 176.300 0.017 0.000 1.229 294 M CA -0.811 54.498 55.300 0.015 0.000 0.860 294 M CB 2.901 35.513 32.600 0.019 0.000 1.741 294 M HN 0.652 nan 8.290 nan 0.000 0.462 295 A N 1.205 124.032 122.820 0.013 0.000 2.442 295 A HA 0.737 5.058 4.320 0.001 0.000 0.284 295 A C -0.916 176.664 177.584 -0.006 0.000 1.058 295 A CA -0.583 51.460 52.037 0.009 0.000 0.738 295 A CB 1.692 20.709 19.000 0.030 0.000 1.242 295 A HN 0.747 nan 8.150 nan 0.000 0.421 296 T N 0.020 114.552 114.554 -0.036 0.000 2.930 296 T HA 0.589 4.940 4.350 0.001 0.000 0.290 296 T C 1.188 175.842 174.700 -0.077 0.000 1.052 296 T CA 0.446 62.516 62.100 -0.051 0.000 1.017 296 T CB 1.385 70.222 68.868 -0.051 0.000 1.137 296 T HN 1.124 nan 8.240 nan 0.000 0.511 297 T N -0.507 113.999 114.554 -0.080 0.000 3.081 297 T HA 0.467 4.817 4.350 0.001 0.000 0.250 297 T C 1.542 176.159 174.700 -0.138 0.000 1.100 297 T CA 0.908 62.959 62.100 -0.083 0.000 1.038 297 T CB -0.075 68.762 68.868 -0.051 0.000 0.962 297 T HN 1.379 nan 8.240 nan 0.000 0.516 298 G N 2.192 110.855 108.800 -0.229 0.000 3.597 298 G HA2 -0.291 3.670 3.960 0.001 0.000 0.202 298 G HA3 -0.291 3.670 3.960 0.001 0.000 0.202 298 G C 1.001 175.541 174.900 -0.600 0.000 1.702 298 G CA 0.119 44.829 45.100 -0.651 0.000 1.354 298 G HN 0.443 nan 8.290 nan 0.000 0.609 299 K N 1.581 121.816 120.400 -0.275 0.000 2.002 299 K HA 0.127 4.448 4.320 0.001 0.000 0.209 299 K C 1.168 177.735 176.600 -0.055 0.000 1.048 299 K CA 1.768 58.012 56.287 -0.073 0.000 0.930 299 K CB -0.155 32.352 32.500 0.011 0.000 0.714 299 K HN 0.803 nan 8.250 nan 0.000 0.438 300 E N -0.563 119.605 120.200 -0.053 0.000 2.449 300 E HA 0.536 4.887 4.350 0.001 0.000 0.278 300 E C -1.542 175.043 176.600 -0.025 0.000 0.992 300 E CA -1.129 55.255 56.400 -0.026 0.000 0.807 300 E CB 1.215 30.912 29.700 -0.005 0.000 1.350 300 E HN 0.019 nan 8.360 nan 0.000 0.462 301 A N 1.320 124.136 122.820 -0.007 0.000 2.545 301 A HA 0.132 4.453 4.320 0.001 0.000 0.253 301 A C 1.271 178.860 177.584 0.009 0.000 1.074 301 A CA -0.158 51.881 52.037 0.003 0.000 0.760 301 A CB -0.067 18.943 19.000 0.016 0.000 1.005 301 A HN 0.537 nan 8.150 nan 0.000 0.506 302 V N 3.693 123.612 119.914 0.008 0.000 2.313 302 V HA -0.325 3.795 4.120 0.001 0.000 0.253 302 V C 2.291 178.405 176.094 0.033 0.000 1.070 302 V CA 2.510 64.819 62.300 0.015 0.000 1.057 302 V CB -0.886 30.949 31.823 0.020 0.000 0.653 302 V HN 0.847 nan 8.190 nan 0.000 0.450 303 L N -0.503 120.751 121.223 0.052 0.000 2.465 303 L HA -0.080 4.261 4.340 0.001 0.000 0.224 303 L C 1.864 178.773 176.870 0.065 0.000 1.145 303 L CA 0.890 55.777 54.840 0.078 0.000 0.834 303 L CB -0.475 41.648 42.059 0.107 0.000 0.944 303 L HN 0.365 nan 8.230 nan 0.000 0.451 304 D N -0.631 119.795 120.400 0.042 0.000 2.346 304 D HA 0.038 4.678 4.640 0.001 0.000 0.206 304 D C 0.774 177.086 176.300 0.020 0.000 1.001 304 D CA 0.284 54.303 54.000 0.033 0.000 0.871 304 D CB 0.457 41.273 40.800 0.026 0.000 0.943 304 D HN -0.027 nan 8.370 nan 0.000 0.518 305 V N 2.504 122.426 119.914 0.014 0.000 2.509 305 V HA -0.082 4.038 4.120 0.001 0.000 0.297 305 V C 0.776 176.868 176.094 -0.004 0.000 1.014 305 V CA 0.278 62.580 62.300 0.002 0.000 1.127 305 V CB 0.176 31.996 31.823 -0.005 0.000 0.925 305 V HN -0.006 nan 8.190 nan 0.000 0.480 306 I N 8.740 129.304 120.570 -0.011 0.000 2.301 306 I HA 0.289 4.460 4.170 0.001 0.000 0.292 306 I C -1.693 174.403 176.117 -0.036 0.000 1.046 306 I CA -1.661 59.624 61.300 -0.024 0.000 1.282 306 I CB 1.119 39.107 38.000 -0.020 0.000 1.409 306 I HN 0.493 nan 8.210 nan 0.000 0.484 307 P HA 0.128 nan 4.420 nan 0.000 0.272 307 P C 0.376 177.642 177.300 -0.056 0.000 1.230 307 P CA -0.170 62.892 63.100 -0.062 0.000 0.788 307 P CB 0.890 32.537 31.700 -0.089 0.000 0.949 308 T N -4.073 110.452 114.554 -0.049 0.000 2.986 308 T HA 0.181 4.532 4.350 0.001 0.000 0.264 308 T C 0.040 174.717 174.700 -0.040 0.000 0.964 308 T CA -0.037 62.040 62.100 -0.038 0.000 0.895 308 T CB 0.176 69.030 68.868 -0.024 0.000 1.163 308 T HN 0.402 nan 8.240 nan 0.000 0.517 309 D N 0.842 121.210 120.400 -0.052 0.000 2.934 309 D HA 0.304 4.945 4.640 0.001 0.000 0.230 309 D C 1.164 177.399 176.300 -0.109 0.000 1.204 309 D CA -0.641 53.324 54.000 -0.058 0.000 0.873 309 D CB 2.335 43.120 40.800 -0.025 0.000 1.645 309 D HN 0.247 nan 8.370 nan 0.000 0.502 310 I N 0.787 121.253 120.570 -0.174 0.000 2.493 310 I HA -0.105 4.065 4.170 0.001 0.000 0.254 310 I C 0.882 176.791 176.117 -0.346 0.000 1.160 310 I CA 0.962 62.094 61.300 -0.280 0.000 1.445 310 I CB -0.156 37.640 38.000 -0.339 0.000 1.086 310 I HN 0.245 nan 8.210 nan 0.000 0.433 311 H N 2.479 121.544 119.070 -0.008 0.000 2.505 311 H HA 0.219 4.776 4.556 0.001 0.000 0.289 311 H C 0.281 175.568 175.328 -0.067 0.000 1.052 311 H CA -0.287 55.757 56.048 -0.008 0.000 1.156 311 H CB -0.293 29.494 29.762 0.042 0.000 1.507 311 H HN 0.625 nan 8.280 nan 0.000 0.548 312 Q N 1.228 121.010 119.800 -0.029 0.000 2.337 312 Q HA 0.166 4.506 4.340 0.001 0.000 0.270 312 Q C -0.297 175.659 176.000 -0.072 0.000 1.002 312 Q CA -0.210 55.569 55.803 -0.039 0.000 0.888 312 Q CB 1.224 29.933 28.738 -0.048 0.000 1.222 312 Q HN 0.215 nan 8.270 nan 0.000 0.400 313 R N 1.168 121.639 120.500 -0.049 0.000 2.583 313 R HA 0.733 5.074 4.340 0.001 0.000 0.268 313 R C -0.808 175.457 176.300 -0.059 0.000 1.101 313 R CA -0.089 55.972 56.100 -0.065 0.000 1.180 313 R CB 1.223 31.493 30.300 -0.051 0.000 1.128 313 R HN 0.804 nan 8.270 nan 0.000 0.568 314 A N 1.478 124.261 122.820 -0.062 0.000 2.574 314 A HA 0.548 4.869 4.320 0.001 0.000 0.297 314 A C -2.748 174.816 177.584 -0.033 0.000 1.062 314 A CA -1.678 50.335 52.037 -0.041 0.000 0.686 314 A CB 1.826 20.801 19.000 -0.042 0.000 1.285 314 A HN 0.393 nan 8.150 nan 0.000 0.403 315 P HA 0.498 nan 4.420 nan 0.000 0.277 315 P C -0.852 176.438 177.300 -0.018 0.000 1.240 315 P CA -0.362 62.736 63.100 -0.003 0.000 0.798 315 P CB 1.427 33.129 31.700 0.004 0.000 0.979 316 V N 4.014 123.921 119.914 -0.013 0.000 2.760 316 V HA 0.553 4.673 4.120 0.001 0.000 0.309 316 V C -1.194 174.826 176.094 -0.124 0.000 1.077 316 V CA -0.668 61.620 62.300 -0.020 0.000 0.910 316 V CB 1.693 33.569 31.823 0.089 0.000 1.008 316 V HN 0.274 nan 8.190 nan 0.000 0.424 317 I N 7.376 127.842 120.570 -0.174 0.000 2.512 317 I HA 0.668 4.838 4.170 0.001 0.000 0.287 317 I C -0.910 175.133 176.117 -0.123 0.000 1.069 317 I CA -0.216 60.904 61.300 -0.301 0.000 1.056 317 I CB 1.774 39.341 38.000 -0.721 0.000 1.229 317 I HN 0.578 nan 8.210 nan 0.000 0.429 318 L N 4.208 125.429 121.223 -0.003 0.000 2.469 318 L HA 1.171 5.512 4.340 0.001 0.000 0.256 318 L C -0.036 176.890 176.870 0.093 0.000 1.006 318 L CA -0.312 54.564 54.840 0.060 0.000 0.832 318 L CB 1.668 43.789 42.059 0.104 0.000 1.421 318 L HN 0.761 nan 8.230 nan 0.000 0.410 319 G N -0.436 108.408 108.800 0.073 0.000 2.288 319 G HA2 0.179 4.139 3.960 0.001 0.000 0.227 319 G HA3 0.179 4.139 3.960 0.001 0.000 0.227 319 G C -1.088 173.853 174.900 0.069 0.000 1.339 319 G CA -0.369 44.782 45.100 0.085 0.000 1.057 319 G HN 0.839 nan 8.290 nan 0.000 0.470 320 S N 3.015 118.767 115.700 0.087 0.000 2.558 320 S HA 0.294 4.764 4.470 0.001 0.000 0.291 320 S C -0.757 173.889 174.600 0.076 0.000 1.306 320 S CA 0.235 58.482 58.200 0.078 0.000 1.056 320 S CB 1.474 64.733 63.200 0.099 0.000 0.836 320 S HN 0.527 nan 8.310 nan 0.000 0.504 321 P HA -0.147 nan 4.420 nan 0.000 0.215 321 P C 0.607 177.952 177.300 0.075 0.000 1.157 321 P CA 1.243 64.376 63.100 0.054 0.000 0.868 321 P CB 0.054 31.777 31.700 0.039 0.000 0.788 322 D N -0.544 119.909 120.400 0.088 0.000 2.219 322 D HA -0.110 4.530 4.640 0.001 0.000 0.205 322 D C 1.648 178.040 176.300 0.153 0.000 0.970 322 D CA 0.908 54.973 54.000 0.109 0.000 0.851 322 D CB -0.551 40.314 40.800 0.108 0.000 0.943 322 D HN 0.218 nan 8.370 nan 0.000 0.488 323 D N -0.319 120.189 120.400 0.180 0.000 2.183 323 D HA -0.034 4.607 4.640 0.001 0.000 0.205 323 D C 2.196 178.606 176.300 0.184 0.000 0.962 323 D CA 0.306 54.457 54.000 0.252 0.000 0.849 323 D CB 0.349 41.338 40.800 0.314 0.000 0.978 323 D HN 0.078 nan 8.370 nan 0.000 0.488 324 V N 1.579 121.559 119.914 0.109 0.000 2.323 324 V HA -0.159 3.961 4.120 0.001 0.000 0.244 324 V C 2.715 178.869 176.094 0.101 0.000 1.041 324 V CA 0.866 63.204 62.300 0.063 0.000 1.025 324 V CB -0.403 31.440 31.823 0.032 0.000 0.656 324 V HN 0.173 nan 8.190 nan 0.000 0.451 325 L N -0.037 121.239 121.223 0.088 0.000 2.089 325 L HA -0.285 4.055 4.340 0.001 0.000 0.213 325 L C 2.592 179.513 176.870 0.085 0.000 1.079 325 L CA 2.179 57.065 54.840 0.076 0.000 0.758 325 L CB -0.560 41.540 42.059 0.067 0.000 0.891 325 L HN 0.477 nan 8.230 nan 0.000 0.433 326 E N -0.183 120.097 120.200 0.134 0.000 2.106 326 E HA -0.257 4.094 4.350 0.001 0.000 0.192 326 E C 2.115 178.816 176.600 0.168 0.000 0.984 326 E CA 1.054 57.564 56.400 0.182 0.000 0.806 326 E CB -0.069 29.798 29.700 0.278 0.000 0.750 326 E HN 0.404 nan 8.360 nan 0.000 0.458 327 F N 1.034 120.899 119.950 -0.143 0.000 2.134 327 F HA -0.133 4.394 4.527 0.001 0.000 0.299 327 F C 1.787 177.494 175.800 -0.155 0.000 1.097 327 F CA 1.211 58.923 58.000 -0.480 0.000 1.264 327 F CB -0.126 38.384 39.000 -0.818 0.000 1.001 327 F HN -0.019 nan 8.300 nan 0.000 0.479 328 L N 0.008 121.130 121.223 -0.169 0.000 2.201 328 L HA -0.163 4.177 4.340 0.001 0.000 0.212 328 L C 2.311 179.119 176.870 -0.104 0.000 1.105 328 L CA 1.213 55.950 54.840 -0.170 0.000 0.775 328 L CB -0.510 41.545 42.059 -0.005 0.000 0.913 328 L HN 0.103 nan 8.230 nan 0.000 0.440 329 K N -0.667 119.694 120.400 -0.064 0.000 2.103 329 K HA -0.089 4.232 4.320 0.001 0.000 0.204 329 K C 2.005 178.585 176.600 -0.032 0.000 1.052 329 K CA 0.886 57.162 56.287 -0.019 0.000 0.945 329 K CB -0.063 32.446 32.500 0.014 0.000 0.722 329 K HN 0.053 nan 8.250 nan 0.000 0.443 330 V N 0.594 120.462 119.914 -0.076 0.000 2.343 330 V HA -0.262 3.859 4.120 0.001 0.000 0.247 330 V C 1.966 177.976 176.094 -0.140 0.000 1.051 330 V CA 1.594 63.856 62.300 -0.064 0.000 1.036 330 V CB -0.524 31.266 31.823 -0.055 0.000 0.654 330 V HN 0.280 nan 8.190 nan 0.000 0.451 331 Y N 1.218 121.216 120.300 -0.502 0.000 2.128 331 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 331 Y C 2.524 178.333 175.900 -0.153 0.000 1.154 331 Y CA 2.316 60.151 58.100 -0.442 0.000 1.149 331 Y CB -0.078 37.997 38.460 -0.642 0.000 0.976 331 Y HN 0.322 nan 8.280 nan 0.000 0.505 332 E N 0.227 120.435 120.200 0.014 0.000 2.017 332 E HA -0.261 4.090 4.350 0.001 0.000 0.193 332 E C 2.205 178.775 176.600 -0.050 0.000 0.997 332 E CA 1.505 57.908 56.400 0.006 0.000 0.804 332 E CB -0.278 29.448 29.700 0.043 0.000 0.757 332 E HN 0.351 nan 8.360 nan 0.000 0.448 333 K N 0.405 120.791 120.400 -0.022 0.000 2.148 333 K HA -0.281 4.040 4.320 0.001 0.000 0.213 333 K C 1.185 177.718 176.600 -0.110 0.000 1.050 333 K CA 1.974 58.236 56.287 -0.041 0.000 0.932 333 K CB -0.265 32.238 32.500 0.004 0.000 0.717 333 K HN 0.236 nan 8.250 nan 0.000 0.462 334 H N -0.060 118.895 119.070 -0.191 0.000 2.566 334 H HA 0.174 4.731 4.556 0.001 0.000 0.280 334 H C 0.503 175.678 175.328 -0.254 0.000 1.042 334 H CA 0.444 56.364 56.048 -0.214 0.000 1.168 334 H CB 0.339 29.954 29.762 -0.246 0.000 1.340 334 H HN 0.303 nan 8.280 nan 0.000 0.597 335 S N -1.294 114.318 115.700 -0.147 0.000 4.144 335 S HA -0.049 4.422 4.470 0.001 0.000 0.625 335 S C 0.274 174.761 174.600 -0.189 0.000 1.888 335 S CA 0.447 58.566 58.200 -0.135 0.000 4.229 335 S CB -1.322 61.817 63.200 -0.102 0.000 0.204 335 S HN 0.827 nan 8.310 nan 0.000 0.484 336 A N 0.000 122.714 122.820 -0.177 0.000 2.254 336 A HA 0.000 4.321 4.320 0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.001 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486