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 3db6_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIEFDGER KKDLCGTPNY IAPEVLCKKG HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPPR 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.759 176.600 0.265 0.000 0.988 24 K CA 0.000 56.366 56.287 0.131 0.000 0.838 24 K CB 0.000 32.536 32.500 0.060 0.000 1.064 25 E N 2.571 122.903 120.200 0.220 0.000 2.227 25 E HA 0.353 4.703 4.350 0.000 0.000 0.282 25 E C -0.487 176.243 176.600 0.217 0.000 1.015 25 E CA -0.496 56.012 56.400 0.179 0.000 0.823 25 E CB 0.650 30.411 29.700 0.102 0.000 1.081 25 E HN 0.424 nan 8.360 nan 0.000 0.396 26 I N 7.007 127.601 120.570 0.040 0.000 2.517 26 I HA 0.163 4.333 4.170 0.000 0.000 0.285 26 I C -1.779 174.304 176.117 -0.057 0.000 1.106 26 I CA -1.823 59.376 61.300 -0.169 0.000 1.402 26 I CB 0.518 38.245 38.000 -0.455 0.000 1.399 26 I HN 0.458 nan 8.210 nan 0.000 0.535 27 P HA 0.020 nan 4.420 nan 0.000 0.266 27 P C -0.151 177.127 177.300 -0.036 0.000 1.195 27 P CA -0.047 63.071 63.100 0.029 0.000 0.768 27 P CB 0.599 32.347 31.700 0.079 0.000 0.838 28 D N 0.407 120.791 120.400 -0.027 0.000 2.224 28 D HA -0.036 4.604 4.640 0.000 0.000 0.205 28 D C 0.341 176.626 176.300 -0.024 0.000 0.965 28 D CA 1.201 55.178 54.000 -0.038 0.000 0.852 28 D CB 0.020 40.809 40.800 -0.018 0.000 0.947 28 D HN 0.087 nan 8.370 nan 0.000 0.494 29 V N 1.431 121.336 119.914 -0.015 0.000 2.495 29 V HA 0.325 4.445 4.120 0.000 0.000 0.298 29 V C -0.116 175.964 176.094 -0.023 0.000 1.031 29 V CA -0.726 61.568 62.300 -0.011 0.000 0.871 29 V CB 2.162 33.974 31.823 -0.019 0.000 0.988 29 V HN -0.069 nan 8.190 nan 0.000 0.432 30 L N 5.960 127.182 121.223 -0.001 0.000 2.313 30 L HA 0.547 4.887 4.340 0.000 0.000 0.273 30 L C -0.196 176.666 176.870 -0.013 0.000 1.028 30 L CA -0.691 54.125 54.840 -0.041 0.000 0.871 30 L CB 1.330 43.365 42.059 -0.041 0.000 1.242 30 L HN 0.586 nan 8.230 nan 0.000 0.434 31 V N -0.682 119.164 119.914 -0.114 0.000 2.539 31 V HA 0.506 4.626 4.120 0.000 0.000 0.292 31 V C -0.252 175.588 176.094 -0.425 0.000 1.045 31 V CA -0.657 61.503 62.300 -0.234 0.000 0.945 31 V CB 1.729 33.460 31.823 -0.154 0.000 0.993 31 V HN 0.716 nan 8.190 nan 0.000 0.464 32 D N 3.234 123.218 120.400 -0.692 0.000 2.308 32 D HA 0.406 5.046 4.640 0.000 0.000 0.242 32 D C -2.365 173.732 176.300 -0.338 0.000 1.059 32 D CA -2.054 51.458 54.000 -0.812 0.000 0.830 32 D CB 2.296 42.224 40.800 -1.453 0.000 1.161 32 D HN 0.250 nan 8.370 nan 0.000 0.494 33 P HA -0.187 nan 4.420 nan 0.000 0.216 33 P C 1.473 178.713 177.300 -0.100 0.000 1.150 33 P CA 2.545 65.591 63.100 -0.090 0.000 0.843 33 P CB 0.183 31.869 31.700 -0.024 0.000 0.787 34 R N -0.155 120.275 120.500 -0.117 0.000 2.082 34 R HA -0.057 4.283 4.340 0.000 0.000 0.218 34 R C 2.395 178.628 176.300 -0.113 0.000 1.171 34 R CA 2.352 58.392 56.100 -0.100 0.000 0.914 34 R CB -2.598 27.644 30.300 -0.096 0.000 0.806 34 R HN 0.381 nan 8.270 nan 0.000 0.453 35 T N -2.185 112.286 114.554 -0.138 0.000 3.035 35 T HA 0.042 4.392 4.350 0.000 0.000 0.268 35 T C 0.924 175.534 174.700 -0.151 0.000 1.109 35 T CA 1.073 63.099 62.100 -0.123 0.000 1.119 35 T CB -0.281 68.524 68.868 -0.106 0.000 0.900 35 T HN 0.520 nan 8.240 nan 0.000 0.503 36 M N 0.445 119.928 119.600 -0.195 0.000 2.297 36 M HA -0.139 4.341 4.480 0.000 0.000 0.200 36 M C -0.732 175.429 176.300 -0.232 0.000 0.414 36 M CA 0.804 55.986 55.300 -0.197 0.000 0.449 36 M CB -1.882 30.637 32.600 -0.135 0.000 1.436 36 M HN 0.502 nan 8.290 nan 0.000 0.912 37 K N 0.654 120.860 120.400 -0.323 0.000 2.213 37 K HA 0.620 4.940 4.320 0.000 0.000 0.270 37 K C 0.708 176.962 176.600 -0.577 0.000 1.002 37 K CA -0.222 55.796 56.287 -0.449 0.000 0.868 37 K CB 1.151 33.330 32.500 -0.536 0.000 1.093 37 K HN 0.428 nan 8.250 nan 0.000 0.454 38 R N 3.224 123.442 120.500 -0.469 0.000 2.202 38 R HA 0.239 4.579 4.340 0.000 0.000 0.334 38 R C -1.078 174.991 176.300 -0.385 0.000 1.036 38 R CA -0.162 55.735 56.100 -0.339 0.000 0.878 38 R CB -0.389 29.795 30.300 -0.193 0.000 1.067 38 R HN 0.586 nan 8.270 nan 0.000 0.457 39 Y N 1.860 122.122 120.300 -0.065 0.000 2.335 39 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 39 Y C 0.833 176.727 175.900 -0.011 0.000 0.987 39 Y CA -0.641 57.454 58.100 -0.008 0.000 1.140 39 Y CB 2.096 40.577 38.460 0.034 0.000 1.173 39 Y HN 0.658 nan 8.280 nan 0.000 0.486 40 M N 5.266 124.952 119.600 0.144 0.000 2.162 40 M HA 0.246 4.726 4.480 0.000 0.000 0.356 40 M C -0.161 176.193 176.300 0.090 0.000 1.303 40 M CA -0.246 55.102 55.300 0.081 0.000 1.116 40 M CB 0.391 33.023 32.600 0.054 0.000 1.632 40 M HN 0.697 nan 8.290 nan 0.000 0.469 41 R N 3.815 124.336 120.500 0.035 0.000 2.267 41 R HA 0.419 4.759 4.340 0.000 0.000 0.319 41 R C 0.033 176.354 176.300 0.036 0.000 1.067 41 R CA 0.052 56.152 56.100 -0.000 0.000 0.936 41 R CB 0.660 30.870 30.300 -0.150 0.000 1.006 41 R HN 0.957 nan 8.270 nan 0.000 0.452 42 G N 3.485 112.352 108.800 0.111 0.000 3.134 42 G HA2 0.171 4.131 3.960 0.000 0.000 0.158 42 G HA3 0.171 4.131 3.960 0.000 0.000 0.158 42 G C -0.824 174.215 174.900 0.232 0.000 1.334 42 G CA -0.848 44.333 45.100 0.134 0.000 1.001 42 G HN 0.703 nan 8.290 nan 0.000 0.600 43 R N -0.775 119.837 120.500 0.188 0.000 2.537 43 R HA 0.279 4.619 4.340 0.000 0.000 0.280 43 R C -0.568 175.869 176.300 0.228 0.000 1.058 43 R CA -0.548 55.674 56.100 0.204 0.000 1.057 43 R CB 0.459 30.831 30.300 0.120 0.000 0.973 43 R HN 0.239 nan 8.270 nan 0.000 0.438 44 F N 4.088 124.066 119.950 0.047 0.000 2.578 44 F HA 0.040 4.567 4.527 -0.000 0.000 0.381 44 F C 0.335 176.025 175.800 -0.184 0.000 1.069 44 F CA -0.006 57.834 58.000 -0.266 0.000 1.231 44 F CB 0.593 39.449 39.000 -0.240 0.000 1.086 44 F HN 0.537 nan 8.300 nan 0.000 0.564 45 L N 5.280 125.992 121.223 -0.852 0.000 2.515 45 L HA 0.443 4.783 4.340 0.000 0.000 0.223 45 L C 1.035 177.440 176.870 -0.776 0.000 1.079 45 L CA 0.429 54.922 54.840 -0.580 0.000 0.857 45 L CB -0.374 41.488 42.059 -0.328 0.000 1.050 45 L HN 0.910 nan 8.230 nan 0.000 0.476 46 G N 0.461 108.362 108.800 -1.498 0.000 2.361 46 G HA2 0.144 4.104 3.960 0.000 0.000 0.305 46 G HA3 0.144 4.104 3.960 0.000 0.000 0.305 46 G C -1.771 172.768 174.900 -0.601 0.000 1.367 46 G CA -0.660 43.886 45.100 -0.923 0.000 0.951 46 G HN 0.053 nan 8.290 nan 0.000 0.615 47 K N -1.447 118.889 120.400 -0.107 0.000 2.378 47 K HA 0.916 5.236 4.320 0.000 0.000 0.244 47 K C -0.177 176.443 176.600 0.034 0.000 1.039 47 K CA -0.746 55.563 56.287 0.036 0.000 0.863 47 K CB 2.571 35.189 32.500 0.197 0.000 1.326 47 K HN 2.043 nan 8.250 nan 0.000 0.460 48 G N -0.262 108.568 108.800 0.050 0.000 1.885 48 G HA2 0.462 4.422 3.960 0.000 0.000 0.309 48 G HA3 0.462 4.422 3.960 0.000 0.000 0.309 48 G C 0.203 175.134 174.900 0.051 0.000 1.751 48 G CA 0.107 45.236 45.100 0.049 0.000 0.949 48 G HN 1.103 nan 8.290 nan 0.000 0.564 49 G N 0.696 109.525 108.800 0.048 0.000 2.595 49 G HA2 0.133 4.093 3.960 0.000 0.000 0.297 49 G HA3 0.133 4.093 3.960 0.000 0.000 0.297 49 G C 1.498 176.427 174.900 0.049 0.000 1.181 49 G CA 1.965 47.092 45.100 0.045 0.000 0.963 49 G HN 2.035 nan 8.290 nan 0.000 0.541 50 F N 1.243 121.222 119.950 0.050 0.000 2.656 50 F HA 0.798 5.325 4.527 0.000 0.000 0.291 50 F C 1.912 177.751 175.800 0.066 0.000 1.122 50 F CA 1.383 59.417 58.000 0.056 0.000 1.427 50 F CB -0.494 nan 39.000 nan 0.000 1.125 50 F HN 1.643 nan 8.300 nan 0.000 0.583 51 A N 0.817 123.671 122.820 0.057 0.000 2.316 51 A HA 0.611 4.931 4.320 0.000 0.000 0.284 51 A C -0.055 177.567 177.584 0.063 0.000 1.115 51 A CA -0.518 51.550 52.037 0.053 0.000 0.812 51 A CB 0.250 19.269 19.000 0.032 0.000 1.064 51 A HN 0.465 nan 8.150 nan 0.000 0.489 52 K N 1.350 121.796 120.400 0.076 0.000 2.502 52 K HA 0.379 4.699 4.320 0.000 0.000 0.254 52 K C -1.290 175.327 176.600 0.029 0.000 0.947 52 K CA -0.363 55.980 56.287 0.093 0.000 0.834 52 K CB 1.764 34.400 32.500 0.227 0.000 1.112 52 K HN 0.656 nan 8.250 nan 0.000 0.427 53 C N 3.395 122.588 119.300 -0.179 0.000 2.405 53 C HA 0.562 5.022 4.460 0.000 0.000 0.365 53 C C -0.801 173.943 174.990 -0.409 0.000 1.233 53 C CA -0.201 58.700 59.018 -0.193 0.000 2.230 53 C CB -0.491 27.127 27.740 -0.204 0.000 2.443 53 C HN 0.768 nan 8.230 nan 0.000 0.556 54 Y N 1.325 121.570 120.300 -0.090 0.000 2.553 54 Y HA 0.371 4.921 4.550 -0.000 0.000 0.347 54 Y C -0.142 175.736 175.900 -0.037 0.000 1.019 54 Y CA -0.666 57.407 58.100 -0.045 0.000 1.032 54 Y CB 1.089 39.563 38.460 0.023 0.000 1.284 54 Y HN 0.674 nan 8.280 nan 0.000 0.466 55 E N 4.203 124.492 120.200 0.147 0.000 2.104 55 E HA 0.331 4.681 4.350 0.000 0.000 0.278 55 E C -1.093 175.583 176.600 0.126 0.000 1.127 55 E CA -0.286 56.170 56.400 0.093 0.000 0.897 55 E CB 0.155 29.891 29.700 0.060 0.000 1.043 55 E HN 0.564 nan 8.360 nan 0.000 0.410 56 I N 1.754 122.396 120.570 0.119 0.000 2.377 56 I HA 0.446 4.616 4.170 0.000 0.000 0.293 56 I C -0.616 175.631 176.117 0.216 0.000 0.987 56 I CA -0.751 60.641 61.300 0.153 0.000 1.185 56 I CB 2.032 40.098 38.000 0.109 0.000 1.341 56 I HN 0.138 nan 8.210 nan 0.000 0.455 57 T N 3.857 118.540 114.554 0.215 0.000 2.794 57 T HA 0.181 4.531 4.350 0.000 0.000 0.280 57 T C -0.347 174.520 174.700 0.279 0.000 0.987 57 T CA -0.328 61.892 62.100 0.199 0.000 0.993 57 T CB 1.170 70.092 68.868 0.091 0.000 0.939 57 T HN 0.639 nan 8.240 nan 0.000 0.449 58 D N 2.957 123.541 120.400 0.307 0.000 2.358 58 D HA 0.070 4.710 4.640 0.000 0.000 0.258 58 D C 0.954 177.246 176.300 -0.012 0.000 1.223 58 D CA -0.044 54.007 54.000 0.085 0.000 0.886 58 D CB 0.734 41.625 40.800 0.151 0.000 1.120 58 D HN 0.503 nan 8.370 nan 0.000 0.482 59 M N 2.651 122.200 119.600 -0.084 0.000 2.460 59 M HA -0.137 4.343 4.480 0.000 0.000 0.263 59 M C 1.168 177.432 176.300 -0.060 0.000 1.071 59 M CA 0.974 56.239 55.300 -0.057 0.000 1.096 59 M CB 0.098 32.656 32.600 -0.069 0.000 1.408 59 M HN 0.342 nan 8.290 nan 0.000 0.463 60 D N -1.041 119.309 120.400 -0.082 0.000 2.259 60 D HA -0.088 4.552 4.640 0.000 0.000 0.216 60 D C 1.908 178.187 176.300 -0.034 0.000 0.961 60 D CA 1.160 55.121 54.000 -0.064 0.000 0.878 60 D CB 0.362 41.109 40.800 -0.088 0.000 1.009 60 D HN 0.098 nan 8.370 nan 0.000 0.490 61 T N -1.827 112.716 114.554 -0.019 0.000 3.014 61 T HA 0.148 4.498 4.350 0.000 0.000 0.250 61 T C 0.478 175.180 174.700 0.003 0.000 1.060 61 T CA 0.448 62.549 62.100 0.002 0.000 1.040 61 T CB -0.067 68.818 68.868 0.028 0.000 0.971 61 T HN 0.039 nan 8.240 nan 0.000 0.497 62 K N 0.873 121.276 120.400 0.006 0.000 3.467 62 K HA -0.106 4.214 4.320 0.000 0.000 0.309 62 K C -0.311 176.275 176.600 -0.025 0.000 1.350 62 K CA 0.735 57.020 56.287 -0.002 0.000 0.934 62 K CB -1.692 30.801 32.500 -0.012 0.000 1.312 62 K HN 0.566 nan 8.250 nan 0.000 0.461 63 E N 0.568 120.759 120.200 -0.015 0.000 2.360 63 E HA 0.241 4.591 4.350 0.000 0.000 0.269 63 E C -0.290 176.134 176.600 -0.292 0.000 1.022 63 E CA -0.275 56.030 56.400 -0.158 0.000 0.887 63 E CB 1.003 30.654 29.700 -0.082 0.000 0.990 63 E HN -0.010 nan 8.360 nan 0.000 0.426 64 V N 4.582 124.179 119.914 -0.529 0.000 2.483 64 V HA 0.455 4.575 4.120 0.000 0.000 0.295 64 V C -0.505 175.126 176.094 -0.772 0.000 1.035 64 V CA -0.467 61.586 62.300 -0.411 0.000 0.896 64 V CB 0.360 32.059 31.823 -0.207 0.000 0.986 64 V HN 0.505 nan 8.190 nan 0.000 0.447 65 F N 1.170 121.082 119.950 -0.063 0.000 2.650 65 F HA 0.780 5.307 4.527 -0.000 0.000 0.320 65 F C 0.266 176.000 175.800 -0.109 0.000 1.091 65 F CA -1.018 56.901 58.000 -0.134 0.000 0.962 65 F CB 1.797 40.673 39.000 -0.207 0.000 1.363 65 F HN 0.496 nan 8.300 nan 0.000 0.482 66 A N 0.813 123.681 122.820 0.079 0.000 2.260 66 A HA 0.639 4.959 4.320 0.000 0.000 0.312 66 A C -0.016 177.545 177.584 -0.037 0.000 1.321 66 A CA -0.280 51.756 52.037 -0.002 0.000 0.928 66 A CB -0.346 18.620 19.000 -0.055 0.000 1.158 66 A HN 0.907 nan 8.150 nan 0.000 0.542 67 G N 2.451 111.243 108.800 -0.013 0.000 2.347 67 G HA2 0.475 4.435 3.960 0.000 0.000 0.314 67 G HA3 0.475 4.435 3.960 0.000 0.000 0.314 67 G C -0.313 174.590 174.900 0.005 0.000 1.126 67 G CA -0.553 44.522 45.100 -0.042 0.000 0.929 67 G HN 0.647 nan 8.290 nan 0.000 0.441 68 K N 1.958 122.327 120.400 -0.053 0.000 2.248 68 K HA 0.340 4.660 4.320 0.000 0.000 0.281 68 K C -0.633 175.935 176.600 -0.055 0.000 1.054 68 K CA -0.446 55.821 56.287 -0.033 0.000 0.903 68 K CB 2.162 34.629 32.500 -0.055 0.000 1.077 68 K HN 0.243 nan 8.250 nan 0.000 0.474 69 V N 4.267 124.164 119.914 -0.029 0.000 2.313 69 V HA 0.178 4.298 4.120 0.000 0.000 0.278 69 V C -0.382 175.658 176.094 -0.091 0.000 1.017 69 V CA -0.874 61.319 62.300 -0.178 0.000 0.823 69 V CB 1.335 33.022 31.823 -0.226 0.000 1.010 69 V HN 0.448 nan 8.190 nan 0.000 0.443 70 V N 8.353 128.223 119.914 -0.073 0.000 2.384 70 V HA 0.591 4.711 4.120 0.000 0.000 0.287 70 V C -2.336 173.847 176.094 0.149 0.000 1.020 70 V CA -2.398 59.930 62.300 0.046 0.000 0.850 70 V CB 2.489 34.319 31.823 0.013 0.000 0.987 70 V HN 0.701 nan 8.190 nan 0.000 0.436 71 P HA 0.177 nan 4.420 nan 0.000 0.266 71 P C 0.217 177.502 177.300 -0.025 0.000 1.195 71 P CA 0.062 63.230 63.100 0.113 0.000 0.768 71 P CB 0.476 32.248 31.700 0.120 0.000 0.838 72 K N 1.005 121.326 120.400 -0.132 0.000 2.365 72 K HA -0.068 4.252 4.320 0.000 0.000 0.199 72 K C 1.629 178.197 176.600 -0.054 0.000 1.045 72 K CA 1.266 57.502 56.287 -0.086 0.000 0.962 72 K CB -0.184 32.250 32.500 -0.111 0.000 0.759 72 K HN 0.524 nan 8.250 nan 0.000 0.469 73 S N -0.326 115.340 115.700 -0.056 0.000 2.515 73 S HA -0.108 4.362 4.470 0.000 0.000 0.231 73 S C 2.237 176.835 174.600 -0.004 0.000 0.987 73 S CA 0.933 59.117 58.200 -0.028 0.000 0.936 73 S CB -0.243 62.941 63.200 -0.027 0.000 0.766 73 S HN 0.263 nan 8.310 nan 0.000 0.528 74 M N 0.548 120.150 119.600 0.004 0.000 2.435 74 M HA 0.508 4.988 4.480 0.000 0.000 0.265 74 M C 1.128 177.438 176.300 0.016 0.000 1.104 74 M CA 0.977 56.287 55.300 0.017 0.000 1.140 74 M CB -0.962 31.655 32.600 0.029 0.000 1.372 74 M HN 0.346 nan 8.290 nan 0.000 0.456 75 L N 1.301 122.529 121.223 0.009 0.000 3.048 75 L HA 0.374 4.714 4.340 0.000 0.000 0.234 75 L C 1.271 178.148 176.870 0.011 0.000 1.318 75 L CA -0.011 54.836 54.840 0.012 0.000 1.109 75 L CB -1.089 40.974 42.059 0.008 0.000 1.480 75 L HN 0.456 nan 8.230 nan 0.000 0.495 76 L N -0.107 121.124 121.223 0.012 0.000 2.068 76 L HA -0.057 4.283 4.340 0.000 0.000 0.204 76 L C 0.936 177.817 176.870 0.019 0.000 1.076 76 L CA 0.864 55.710 54.840 0.010 0.000 0.753 76 L CB 0.022 42.084 42.059 0.006 0.000 0.910 76 L HN 0.260 nan 8.230 nan 0.000 0.439 77 K N 0.271 120.690 120.400 0.031 0.000 2.350 77 K HA 0.043 4.363 4.320 0.000 0.000 0.279 77 K C -1.674 174.962 176.600 0.059 0.000 1.027 77 K CA -1.151 55.166 56.287 0.049 0.000 0.969 77 K CB 0.504 33.044 32.500 0.067 0.000 0.954 77 K HN -0.192 nan 8.250 nan 0.000 0.474 78 P HA -0.126 nan 4.420 nan 0.000 0.225 78 P C 0.532 177.866 177.300 0.055 0.000 1.148 78 P CA 1.010 64.137 63.100 0.045 0.000 0.779 78 P CB 0.165 31.888 31.700 0.040 0.000 0.780 79 H N -0.030 119.037 119.070 -0.005 0.000 2.357 79 H HA -0.093 4.463 4.556 0.000 0.000 0.301 79 H C 1.973 177.296 175.328 -0.008 0.000 1.082 79 H CA 1.618 57.662 56.048 -0.007 0.000 1.342 79 H CB -0.008 29.750 29.762 -0.007 0.000 1.389 79 H HN -0.062 nan 8.280 nan 0.000 0.511 80 Q N 0.058 119.913 119.800 0.091 0.000 2.083 80 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 80 Q C 2.583 178.572 176.000 -0.018 0.000 0.969 80 Q CA 1.773 57.598 55.803 0.037 0.000 0.838 80 Q CB -0.447 28.327 28.738 0.059 0.000 0.900 80 Q HN 0.673 nan 8.270 nan 0.000 0.436 81 K N 1.159 121.552 120.400 -0.011 0.000 2.362 81 K HA -0.055 4.265 4.320 0.000 0.000 0.200 81 K C 1.939 178.507 176.600 -0.053 0.000 1.046 81 K CA 1.628 57.901 56.287 -0.023 0.000 0.952 81 K CB -1.039 31.460 32.500 -0.002 0.000 0.753 81 K HN 0.509 nan 8.250 nan 0.000 0.466 82 E N 1.789 121.940 120.200 -0.082 0.000 2.076 82 E HA -0.112 4.238 4.350 0.000 0.000 0.190 82 E C 2.174 178.697 176.600 -0.128 0.000 0.979 82 E CA 1.096 57.428 56.400 -0.113 0.000 0.807 82 E CB -0.315 29.290 29.700 -0.158 0.000 0.761 82 E HN 0.514 nan 8.360 nan 0.000 0.454 83 K N -0.510 119.804 120.400 -0.143 0.000 2.148 83 K HA 0.066 4.386 4.320 0.000 0.000 0.204 83 K C 2.212 178.764 176.600 -0.080 0.000 1.050 83 K CA 1.328 57.548 56.287 -0.113 0.000 0.942 83 K CB -0.274 32.169 32.500 -0.095 0.000 0.724 83 K HN 0.459 nan 8.250 nan 0.000 0.446 84 M N 1.271 120.826 119.600 -0.075 0.000 2.156 84 M HA -0.148 4.332 4.480 0.000 0.000 0.264 84 M C 2.019 178.235 176.300 -0.139 0.000 1.067 84 M CA 1.716 56.968 55.300 -0.080 0.000 1.131 84 M CB -0.022 32.539 32.600 -0.064 0.000 1.368 84 M HN 0.148 nan 8.290 nan 0.000 0.416 85 S N -1.287 114.328 115.700 -0.141 0.000 2.428 85 S HA -0.070 4.400 4.470 0.000 0.000 0.230 85 S C 1.594 176.097 174.600 -0.161 0.000 1.014 85 S CA 1.420 59.514 58.200 -0.176 0.000 0.957 85 S CB -0.810 62.322 63.200 -0.113 0.000 0.784 85 S HN 0.462 nan 8.310 nan 0.000 0.499 86 T N 2.161 116.639 114.554 -0.127 0.000 2.812 86 T HA -0.012 4.338 4.350 0.000 0.000 0.264 86 T C 1.731 176.356 174.700 -0.126 0.000 1.042 86 T CA 1.337 63.369 62.100 -0.114 0.000 1.140 86 T CB -0.329 68.482 68.868 -0.094 0.000 0.870 86 T HN 0.615 nan 8.240 nan 0.000 0.445 87 E N 0.697 120.832 120.200 -0.109 0.000 2.051 87 E HA -0.119 4.231 4.350 0.000 0.000 0.192 87 E C 2.148 178.643 176.600 -0.174 0.000 0.991 87 E CA 0.995 57.349 56.400 -0.077 0.000 0.799 87 E CB -0.222 29.476 29.700 -0.004 0.000 0.748 87 E HN 0.466 nan 8.360 nan 0.000 0.449 88 I N 0.997 121.397 120.570 -0.284 0.000 2.163 88 I HA -0.287 3.883 4.170 0.000 0.000 0.243 88 I C 2.602 178.385 176.117 -0.558 0.000 1.085 88 I CA 1.147 62.106 61.300 -0.568 0.000 1.347 88 I CB -0.332 37.280 38.000 -0.646 0.000 1.044 88 I HN 0.180 nan 8.210 nan 0.000 0.408 89 A N 0.928 123.548 122.820 -0.334 0.000 1.908 89 A HA -0.189 4.131 4.320 0.000 0.000 0.218 89 A C 2.297 179.743 177.584 -0.229 0.000 1.181 89 A CA 1.638 53.535 52.037 -0.234 0.000 0.627 89 A CB -0.849 18.062 19.000 -0.148 0.000 0.818 89 A HN 0.405 nan 8.150 nan 0.000 0.445 90 I N -1.835 118.599 120.570 -0.227 0.000 2.202 90 I HA -0.250 3.920 4.170 0.000 0.000 0.242 90 I C 2.503 178.407 176.117 -0.355 0.000 1.091 90 I CA 1.836 62.994 61.300 -0.237 0.000 1.368 90 I CB -0.536 37.348 38.000 -0.192 0.000 1.058 90 I HN 0.516 nan 8.210 nan 0.000 0.410 91 H N 0.471 119.213 119.070 -0.546 0.000 2.389 91 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 91 H C 2.502 177.532 175.328 -0.496 0.000 1.081 91 H CA 1.517 57.186 56.048 -0.631 0.000 1.345 91 H CB 0.273 29.722 29.762 -0.520 0.000 1.393 91 H HN -0.045 nan 8.280 nan 0.000 0.520 92 K N 0.303 120.411 120.400 -0.487 0.000 2.103 92 K HA -0.119 4.201 4.320 0.000 0.000 0.207 92 K C 2.240 178.791 176.600 -0.082 0.000 1.048 92 K CA 1.437 57.542 56.287 -0.303 0.000 0.930 92 K CB -0.633 31.687 32.500 -0.301 0.000 0.716 92 K HN 0.614 nan 8.250 nan 0.000 0.444 93 S N -0.191 115.447 115.700 -0.104 0.000 2.561 93 S HA 0.130 4.600 4.470 0.000 0.000 0.225 93 S C 0.518 175.131 174.600 0.023 0.000 0.977 93 S CA -0.105 58.073 58.200 -0.037 0.000 0.926 93 S CB -0.228 62.938 63.200 -0.056 0.000 0.769 93 S HN 0.199 nan 8.310 nan 0.000 0.533 94 L N 2.849 124.083 121.223 0.018 0.000 2.326 94 L HA 0.620 4.960 4.340 0.000 0.000 0.278 94 L C -0.354 176.571 176.870 0.092 0.000 1.092 94 L CA -0.092 54.819 54.840 0.118 0.000 0.810 94 L CB 0.857 42.918 42.059 0.002 0.000 1.153 94 L HN 0.146 nan 8.230 nan 0.000 0.439 95 D N 3.411 123.867 120.400 0.093 0.000 2.323 95 D HA 0.277 4.917 4.640 0.000 0.000 0.242 95 D C -1.205 174.916 176.300 -0.299 0.000 1.347 95 D CA -0.239 53.737 54.000 -0.041 0.000 0.988 95 D CB 0.643 41.464 40.800 0.035 0.000 1.314 95 D HN 0.526 nan 8.370 nan 0.000 0.564 96 N N 3.691 122.150 118.700 -0.401 0.000 2.452 96 N HA 0.197 4.937 4.740 0.000 0.000 0.277 96 N C -2.436 172.915 175.510 -0.265 0.000 1.078 96 N CA -1.398 51.330 53.050 -0.537 0.000 0.947 96 N CB 2.735 40.516 38.487 -1.176 0.000 1.655 96 N HN 0.018 nan 8.380 nan 0.000 0.490 97 P HA 0.001 nan 4.420 nan 0.000 0.244 97 P C -0.010 177.010 177.300 -0.466 0.000 1.211 97 P CA 0.873 63.792 63.100 -0.303 0.000 0.760 97 P CB -0.066 31.426 31.700 -0.346 0.000 0.961 98 H N -1.705 117.340 119.070 -0.042 0.000 2.785 98 H HA 0.306 4.862 4.556 0.000 0.000 0.268 98 H C -0.049 175.312 175.328 0.055 0.000 1.153 98 H CA -0.104 55.948 56.048 0.007 0.000 1.111 98 H CB 1.255 31.009 29.762 -0.013 0.000 1.633 98 H HN -0.046 nan 8.280 nan 0.000 0.576 99 V N 1.861 121.845 119.914 0.117 0.000 2.588 99 V HA 0.156 4.276 4.120 0.000 0.000 0.304 99 V C 0.434 176.652 176.094 0.206 0.000 1.042 99 V CA -0.955 61.462 62.300 0.195 0.000 0.877 99 V CB 2.857 34.785 31.823 0.176 0.000 0.996 99 V HN -0.075 nan 8.190 nan 0.000 0.425 100 V N 4.240 124.331 119.914 0.295 0.000 2.509 100 V HA 0.154 4.274 4.120 0.000 0.000 0.297 100 V C 1.326 177.658 176.094 0.397 0.000 1.014 100 V CA 0.603 63.079 62.300 0.293 0.000 1.127 100 V CB 0.366 32.337 31.823 0.247 0.000 0.925 100 V HN 1.034 nan 8.190 nan 0.000 0.480 101 G N 3.979 112.955 108.800 0.293 0.000 2.432 101 G HA2 0.271 4.231 3.960 0.000 0.000 0.239 101 G HA3 0.271 4.231 3.960 0.000 0.000 0.239 101 G C -0.802 174.251 174.900 0.256 0.000 1.291 101 G CA -0.241 45.013 45.100 0.256 0.000 0.863 101 G HN 0.649 nan 8.290 nan 0.000 0.560 102 F N 1.917 121.847 119.950 -0.034 0.000 2.325 102 F HA 0.399 4.926 4.527 -0.000 0.000 0.369 102 F C 0.602 176.322 175.800 -0.134 0.000 1.095 102 F CA -0.932 56.991 58.000 -0.129 0.000 1.082 102 F CB 1.204 40.078 39.000 -0.211 0.000 1.289 102 F HN 0.577 nan 8.300 nan 0.000 0.462 103 H N 3.641 122.579 119.070 -0.219 0.000 2.519 103 H HA 0.484 5.040 4.556 -0.000 0.000 0.289 103 H C 0.616 175.847 175.328 -0.162 0.000 1.040 103 H CA 0.347 56.297 56.048 -0.162 0.000 1.165 103 H CB 0.029 29.590 29.762 -0.336 0.000 1.462 103 H HN 0.783 nan 8.280 nan 0.000 0.555 104 G N 0.256 109.021 108.800 -0.058 0.000 2.525 104 G HA2 0.026 3.986 3.960 0.000 0.000 0.685 104 G HA3 0.026 3.986 3.960 0.000 0.000 0.685 104 G C -0.862 174.090 174.900 0.087 0.000 1.285 104 G CA -0.682 44.501 45.100 0.138 0.000 0.849 104 G HN 0.294 nan 8.290 nan 0.000 0.653 105 F N 0.443 120.490 119.950 0.161 0.000 2.593 105 F HA 0.966 5.493 4.527 0.000 0.000 0.320 105 F C -0.347 175.634 175.800 0.302 0.000 1.060 105 F CA -1.482 56.587 58.000 0.115 0.000 0.940 105 F CB 1.841 40.955 39.000 0.189 0.000 1.268 105 F HN 1.178 nan 8.300 nan 0.000 0.475 106 F N -0.537 119.442 119.950 0.048 0.000 2.877 106 F HA 0.761 5.288 4.527 0.000 0.000 0.319 106 F C -1.778 174.177 175.800 0.258 0.000 1.174 106 F CA -1.164 56.830 58.000 -0.010 0.000 0.903 106 F CB 1.504 40.482 39.000 -0.035 0.000 1.357 106 F HN 0.805 nan 8.300 nan 0.000 0.472 107 E N -0.195 120.266 120.200 0.435 0.000 2.412 107 E HA 0.549 4.899 4.350 0.000 0.000 0.279 107 E C -2.176 174.663 176.600 0.398 0.000 0.984 107 E CA -0.941 55.685 56.400 0.377 0.000 0.788 107 E CB 2.882 32.714 29.700 0.220 0.000 1.277 107 E HN 0.662 nan 8.360 nan 0.000 0.455 108 D N 0.528 121.165 120.400 0.395 0.000 2.658 108 D HA 0.223 4.863 4.640 0.000 0.000 0.243 108 D C -0.171 176.213 176.300 0.140 0.000 1.159 108 D CA -0.493 53.670 54.000 0.273 0.000 1.084 108 D CB -0.025 40.975 40.800 0.334 0.000 1.227 108 D HN 0.388 nan 8.370 nan 0.000 0.636 109 D N -1.405 119.046 120.400 0.086 0.000 2.336 109 D HA 0.122 4.762 4.640 0.000 0.000 0.229 109 D C 0.006 176.255 176.300 -0.085 0.000 1.061 109 D CA 0.460 54.467 54.000 0.010 0.000 0.875 109 D CB 0.296 41.104 40.800 0.012 0.000 0.904 109 D HN 0.243 nan 8.370 nan 0.000 0.525 110 D N -1.238 119.067 120.400 -0.158 0.000 2.409 110 D HA 0.096 4.736 4.640 0.000 0.000 0.301 110 D C -0.087 175.745 176.300 -0.780 0.000 1.095 110 D CA 0.290 53.966 54.000 -0.539 0.000 0.929 110 D CB 0.930 41.274 40.800 -0.760 0.000 1.623 110 D HN 0.062 nan 8.370 nan 0.000 0.506 111 F N 0.764 120.655 119.950 -0.097 0.000 2.588 111 F HA 0.456 4.983 4.527 -0.000 0.000 0.314 111 F C -0.093 175.449 175.800 -0.430 0.000 1.069 111 F CA -1.101 56.690 58.000 -0.349 0.000 0.931 111 F CB 2.024 40.624 39.000 -0.666 0.000 1.260 111 F HN -0.434 nan 8.300 nan 0.000 0.465 112 V N 2.773 122.555 119.914 -0.220 0.000 2.347 112 V HA 0.306 4.426 4.120 0.000 0.000 0.280 112 V C -1.039 174.836 176.094 -0.365 0.000 1.021 112 V CA -0.892 61.301 62.300 -0.178 0.000 0.847 112 V CB 0.434 32.248 31.823 -0.015 0.000 0.990 112 V HN 0.525 nan 8.190 nan 0.000 0.444 113 Y N 3.558 123.672 120.300 -0.310 0.000 2.326 113 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 113 Y C 0.167 175.755 175.900 -0.520 0.000 1.023 113 Y CA -0.775 56.980 58.100 -0.575 0.000 1.143 113 Y CB 1.595 39.324 38.460 -1.218 0.000 1.183 113 Y HN 0.338 nan 8.280 nan 0.000 0.485 114 V N 4.693 124.470 119.914 -0.227 0.000 2.444 114 V HA 0.352 4.472 4.120 0.000 0.000 0.294 114 V C -0.612 175.274 176.094 -0.347 0.000 1.022 114 V CA -1.001 61.137 62.300 -0.271 0.000 0.850 114 V CB 1.662 33.356 31.823 -0.213 0.000 0.992 114 V HN 0.518 nan 8.190 nan 0.000 0.426 115 V N 7.098 126.747 119.914 -0.441 0.000 2.364 115 V HA 0.522 4.642 4.120 0.000 0.000 0.272 115 V C -0.126 175.729 176.094 -0.398 0.000 1.036 115 V CA -0.215 61.828 62.300 -0.427 0.000 0.880 115 V CB 1.009 32.513 31.823 -0.531 0.000 0.991 115 V HN 0.635 nan 8.190 nan 0.000 0.460 116 L N 2.768 123.861 121.223 -0.217 0.000 2.309 116 L HA 0.564 4.904 4.340 0.000 0.000 0.261 116 L C 0.275 177.198 176.870 0.089 0.000 1.021 116 L CA -0.697 54.099 54.840 -0.073 0.000 0.823 116 L CB 1.817 43.793 42.059 -0.138 0.000 1.366 116 L HN 0.559 nan 8.230 nan 0.000 0.423 117 E N 0.925 121.228 120.200 0.173 0.000 2.414 117 E HA 0.072 4.422 4.350 0.000 0.000 0.263 117 E C -0.788 175.826 176.600 0.023 0.000 1.000 117 E CA -0.367 56.113 56.400 0.134 0.000 0.914 117 E CB 0.958 30.777 29.700 0.198 0.000 0.948 117 E HN 0.341 nan 8.360 nan 0.000 0.444 118 I N 4.604 125.162 120.570 -0.019 0.000 2.496 118 I HA 0.033 4.204 4.170 0.000 0.000 0.285 118 I C -0.934 175.175 176.117 -0.012 0.000 1.080 118 I CA -0.052 61.225 61.300 -0.039 0.000 1.404 118 I CB 0.368 38.324 38.000 -0.073 0.000 1.403 118 I HN 0.499 nan 8.210 nan 0.000 0.539 119 C N 7.880 127.178 119.300 -0.003 0.000 2.647 119 C HA 0.369 4.829 4.460 0.000 0.000 0.273 119 C C 1.462 176.499 174.990 0.079 0.000 1.088 119 C CA -0.597 58.459 59.018 0.063 0.000 1.529 119 C CB -0.361 27.450 27.740 0.118 0.000 1.810 119 C HN 0.836 nan 8.230 nan 0.000 0.422 120 R N 0.495 121.027 120.500 0.054 0.000 2.316 120 R HA -0.014 4.326 4.340 0.000 0.000 0.202 120 R C 1.178 177.512 176.300 0.057 0.000 1.029 120 R CA 0.675 56.800 56.100 0.041 0.000 1.018 120 R CB 0.052 30.366 30.300 0.023 0.000 0.888 120 R HN 0.339 nan 8.270 nan 0.000 0.471 121 R N 0.634 121.185 120.500 0.084 0.000 2.702 121 R HA 0.158 4.498 4.340 0.000 0.000 0.314 121 R C -0.313 176.036 176.300 0.082 0.000 1.152 121 R CA -0.264 55.885 56.100 0.082 0.000 1.097 121 R CB -0.191 30.167 30.300 0.096 0.000 1.343 121 R HN 0.015 nan 8.270 nan 0.000 0.575 122 R N -1.372 119.183 120.500 0.091 0.000 3.699 122 R HA -0.196 4.144 4.340 0.000 0.000 0.539 122 R C 0.193 176.522 176.300 0.047 0.000 0.241 122 R CA 1.359 57.506 56.100 0.077 0.000 1.674 122 R CB -2.000 28.315 30.300 0.024 0.000 0.975 122 R HN 0.469 nan 8.270 nan 0.000 0.578 123 S N -1.058 114.587 115.700 -0.091 0.000 2.745 123 S HA 0.484 4.954 4.470 0.000 0.000 0.292 123 S C 1.102 175.595 174.600 -0.177 0.000 1.133 123 S CA -0.647 57.399 58.200 -0.255 0.000 0.998 123 S CB 1.270 64.165 63.200 -0.508 0.000 1.087 123 S HN 0.433 nan 8.310 nan 0.000 0.551 124 L N 0.560 121.648 121.223 -0.225 0.000 2.362 124 L HA 0.137 4.477 4.340 0.000 0.000 0.219 124 L C 1.980 178.763 176.870 -0.145 0.000 1.134 124 L CA 1.061 55.756 54.840 -0.241 0.000 0.807 124 L CB -1.357 40.519 42.059 -0.306 0.000 0.927 124 L HN 0.860 nan 8.230 nan 0.000 0.447 125 L N -0.754 120.395 121.223 -0.123 0.000 2.027 125 L HA -0.173 4.167 4.340 0.000 0.000 0.206 125 L C 2.284 179.169 176.870 0.024 0.000 1.074 125 L CA 1.614 56.432 54.840 -0.037 0.000 0.745 125 L CB -0.404 41.613 42.059 -0.070 0.000 0.898 125 L HN 0.181 nan 8.230 nan 0.000 0.433 126 E N -0.341 119.843 120.200 -0.025 0.000 2.106 126 E HA -0.212 4.138 4.350 0.000 0.000 0.192 126 E C 2.124 178.718 176.600 -0.010 0.000 0.984 126 E CA 1.461 57.855 56.400 -0.011 0.000 0.806 126 E CB -0.474 29.216 29.700 -0.018 0.000 0.750 126 E HN 0.542 nan 8.360 nan 0.000 0.458 127 L N 0.571 121.778 121.223 -0.026 0.000 2.017 127 L HA -0.239 4.101 4.340 0.000 0.000 0.208 127 L C 2.604 179.470 176.870 -0.007 0.000 1.073 127 L CA 1.831 56.655 54.840 -0.027 0.000 0.745 127 L CB -0.291 41.716 42.059 -0.087 0.000 0.894 127 L HN 0.348 nan 8.230 nan 0.000 0.432 128 H N 0.336 119.359 119.070 -0.079 0.000 2.352 128 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 128 H C 1.983 177.295 175.328 -0.027 0.000 1.097 128 H CA 2.040 58.057 56.048 -0.052 0.000 1.311 128 H CB 0.122 29.852 29.762 -0.053 0.000 1.377 128 H HN 0.380 nan 8.280 nan 0.000 0.504 129 K N -0.081 120.224 120.400 -0.159 0.000 2.211 129 K HA -0.113 4.207 4.320 0.000 0.000 0.203 129 K C 2.471 178.982 176.600 -0.149 0.000 1.050 129 K CA 0.981 57.155 56.287 -0.188 0.000 0.945 129 K CB 0.170 32.652 32.500 -0.030 0.000 0.732 129 K HN 0.092 nan 8.250 nan 0.000 0.451 130 R N 0.473 120.916 120.500 -0.096 0.000 2.140 130 R HA 0.087 4.427 4.340 0.000 0.000 0.213 130 R C 1.821 178.079 176.300 -0.069 0.000 1.059 130 R CA 0.960 57.022 56.100 -0.063 0.000 1.000 130 R CB 0.297 30.580 30.300 -0.029 0.000 0.910 130 R HN -0.075 nan 8.270 nan 0.000 0.455 131 R N 0.273 120.722 120.500 -0.085 0.000 2.195 131 R HA 0.180 4.520 4.340 0.000 0.000 0.197 131 R C 0.254 176.503 176.300 -0.085 0.000 0.990 131 R CA 0.138 56.204 56.100 -0.056 0.000 1.048 131 R CB 0.128 30.423 30.300 -0.010 0.000 0.997 131 R HN 0.056 nan 8.270 nan 0.000 0.502 132 K N -0.244 120.048 120.400 -0.180 0.000 1.888 132 K HA -0.229 4.091 4.320 0.000 0.000 0.330 132 K C 0.135 176.703 176.600 -0.054 0.000 1.719 132 K CA 1.336 57.511 56.287 -0.187 0.000 0.669 132 K CB -1.667 30.761 32.500 -0.119 0.000 0.941 132 K HN 0.306 nan 8.250 nan 0.000 0.795 133 A N 1.738 124.546 122.820 -0.019 0.000 2.561 133 A HA 0.296 4.616 4.320 0.000 0.000 0.251 133 A C 0.817 178.415 177.584 0.024 0.000 1.062 133 A CA 0.433 52.476 52.037 0.010 0.000 0.761 133 A CB -0.598 18.392 19.000 -0.016 0.000 0.986 133 A HN 0.658 nan 8.150 nan 0.000 0.510 134 V N 1.751 121.701 119.914 0.060 0.000 2.997 134 V HA 0.751 4.871 4.120 0.000 0.000 0.311 134 V C 0.684 176.825 176.094 0.079 0.000 1.066 134 V CA -0.204 62.149 62.300 0.089 0.000 1.039 134 V CB 0.876 32.798 31.823 0.166 0.000 1.081 134 V HN 1.157 nan 8.190 nan 0.000 0.467 135 T N -1.136 113.465 114.554 0.078 0.000 2.900 135 T HA 0.175 4.525 4.350 0.000 0.000 0.307 135 T C 0.878 175.626 174.700 0.080 0.000 1.065 135 T CA 0.716 62.854 62.100 0.063 0.000 1.105 135 T CB 0.793 69.692 68.868 0.052 0.000 0.979 135 T HN 0.966 nan 8.240 nan 0.000 0.544 136 E N 1.562 121.803 120.200 0.069 0.000 2.085 136 E HA -0.099 4.251 4.350 0.000 0.000 0.194 136 E C -0.780 175.831 176.600 0.018 0.000 0.994 136 E CA 1.181 57.627 56.400 0.078 0.000 0.801 136 E CB -0.947 28.791 29.700 0.063 0.000 0.743 136 E HN 0.609 nan 8.360 nan 0.000 0.453 137 P HA -0.144 nan 4.420 nan 0.000 0.218 137 P C 0.487 177.740 177.300 -0.079 0.000 1.149 137 P CA 1.310 64.362 63.100 -0.079 0.000 0.817 137 P CB 0.025 31.741 31.700 0.025 0.000 0.785 138 E N -0.346 119.850 120.200 -0.008 0.000 2.072 138 E HA -0.128 4.222 4.350 0.000 0.000 0.191 138 E C 2.126 178.805 176.600 0.133 0.000 0.985 138 E CA 1.134 57.525 56.400 -0.015 0.000 0.801 138 E CB -0.558 29.208 29.700 0.110 0.000 0.750 138 E HN 0.143 nan 8.360 nan 0.000 0.452 139 A N 1.617 124.572 122.820 0.225 0.000 1.902 139 A HA -0.218 4.102 4.320 0.000 0.000 0.217 139 A C 2.059 179.830 177.584 0.313 0.000 1.181 139 A CA 1.362 53.589 52.037 0.316 0.000 0.623 139 A CB -0.423 18.758 19.000 0.301 0.000 0.818 139 A HN 0.081 nan 8.150 nan 0.000 0.443 140 R N -2.082 118.503 120.500 0.143 0.000 2.083 140 R HA -0.204 4.136 4.340 0.000 0.000 0.237 140 R C 2.203 178.623 176.300 0.200 0.000 1.137 140 R CA 1.919 58.058 56.100 0.065 0.000 0.951 140 R CB -0.673 29.464 30.300 -0.273 0.000 0.851 140 R HN 0.721 nan 8.270 nan 0.000 0.434 141 Y N 0.768 121.016 120.300 -0.086 0.000 2.070 141 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 141 Y C 1.968 177.808 175.900 -0.101 0.000 1.148 141 Y CA 1.661 59.647 58.100 -0.189 0.000 1.125 141 Y CB -0.437 37.772 38.460 -0.418 0.000 0.975 141 Y HN -0.121 nan 8.280 nan 0.000 0.492 142 F N -0.443 119.588 119.950 0.135 0.000 2.102 142 F HA -0.279 4.248 4.527 0.000 0.000 0.298 142 F C 2.373 178.157 175.800 -0.026 0.000 1.105 142 F CA 1.385 59.400 58.000 0.024 0.000 1.239 142 F CB -0.861 38.219 39.000 0.132 0.000 0.991 142 F HN 0.129 nan 8.300 nan 0.000 0.474 143 M N -0.337 119.433 119.600 0.282 0.000 2.099 143 M HA -0.152 4.328 4.480 0.000 0.000 0.262 143 M C 2.321 178.678 176.300 0.096 0.000 1.067 143 M CA 1.341 56.788 55.300 0.245 0.000 1.124 143 M CB -1.323 31.538 32.600 0.435 0.000 1.353 143 M HN 0.121 nan 8.290 nan 0.000 0.410 144 R N 0.391 120.932 120.500 0.069 0.000 2.083 144 R HA -0.192 4.148 4.340 0.000 0.000 0.237 144 R C 2.130 178.222 176.300 -0.348 0.000 1.137 144 R CA 1.803 57.735 56.100 -0.280 0.000 0.951 144 R CB -0.122 30.035 30.300 -0.239 0.000 0.851 144 R HN 0.493 nan 8.270 nan 0.000 0.434 145 Q N -0.841 118.724 119.800 -0.392 0.000 2.119 145 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 145 Q C 2.010 177.747 176.000 -0.440 0.000 0.972 145 Q CA 1.981 57.427 55.803 -0.595 0.000 0.847 145 Q CB 0.066 28.481 28.738 -0.539 0.000 0.903 145 Q HN 0.427 nan 8.270 nan 0.000 0.433 146 T N 1.359 115.794 114.554 -0.198 0.000 2.777 146 T HA -0.089 4.261 4.350 0.000 0.000 0.266 146 T C 1.922 176.551 174.700 -0.118 0.000 1.040 146 T CA 0.919 62.958 62.100 -0.101 0.000 1.141 146 T CB -0.150 68.697 68.868 -0.035 0.000 0.868 146 T HN 0.180 nan 8.240 nan 0.000 0.444 147 I N 1.017 121.498 120.570 -0.147 0.000 2.226 147 I HA -0.207 3.963 4.170 0.000 0.000 0.245 147 I C 2.811 178.832 176.117 -0.159 0.000 1.100 147 I CA 1.305 62.511 61.300 -0.156 0.000 1.374 147 I CB -0.435 37.448 38.000 -0.195 0.000 1.057 147 I HN 0.253 nan 8.210 nan 0.000 0.413 148 Q N 0.494 120.165 119.800 -0.215 0.000 2.112 148 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 148 Q C 2.345 178.330 176.000 -0.024 0.000 0.987 148 Q CA 1.798 57.506 55.803 -0.158 0.000 0.858 148 Q CB -0.455 28.116 28.738 -0.279 0.000 0.905 148 Q HN 0.677 nan 8.270 nan 0.000 0.420 149 G N -0.336 108.447 108.800 -0.029 0.000 2.402 149 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 149 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 149 G C 1.454 176.448 174.900 0.157 0.000 1.162 149 G CA 0.718 45.889 45.100 0.118 0.000 0.777 149 G HN 0.222 nan 8.290 nan 0.000 0.539 150 V N 0.554 120.496 119.914 0.046 0.000 2.427 150 V HA -0.220 3.900 4.120 0.000 0.000 0.248 150 V C 2.730 178.793 176.094 -0.050 0.000 1.051 150 V CA 2.190 64.493 62.300 0.005 0.000 1.048 150 V CB -0.389 31.358 31.823 -0.126 0.000 0.666 150 V HN 0.502 nan 8.190 nan 0.000 0.456 151 Q N -0.627 119.142 119.800 -0.052 0.000 2.061 151 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 151 Q C 2.253 178.309 176.000 0.094 0.000 0.984 151 Q CA 2.412 58.197 55.803 -0.030 0.000 0.846 151 Q CB -0.374 28.344 28.738 -0.034 0.000 0.902 151 Q HN 0.744 nan 8.270 nan 0.000 0.421 152 Y N 0.826 121.151 120.300 0.043 0.000 2.114 152 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 152 Y C 1.784 177.760 175.900 0.126 0.000 1.165 152 Y CA 1.959 60.106 58.100 0.078 0.000 1.148 152 Y CB -0.242 38.272 38.460 0.090 0.000 0.972 152 Y HN 0.133 nan 8.280 nan 0.000 0.504 153 L N -0.842 120.573 121.223 0.319 0.000 2.017 153 L HA -0.298 4.042 4.340 0.000 0.000 0.208 153 L C 2.563 179.609 176.870 0.293 0.000 1.073 153 L CA 1.853 56.885 54.840 0.319 0.000 0.745 153 L CB -0.877 41.472 42.059 0.483 0.000 0.894 153 L HN 0.394 nan 8.230 nan 0.000 0.432 154 H N -0.457 118.685 119.070 0.120 0.000 2.357 154 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 154 H C 2.018 177.268 175.328 -0.129 0.000 1.082 154 H CA 1.145 57.223 56.048 0.051 0.000 1.342 154 H CB 0.097 29.804 29.762 -0.092 0.000 1.389 154 H HN 0.377 nan 8.280 nan 0.000 0.511 155 N N 1.131 119.823 118.700 -0.013 0.000 2.205 155 N HA -0.119 4.621 4.740 0.000 0.000 0.186 155 N C 0.808 176.247 175.510 -0.120 0.000 1.015 155 N CA 0.945 53.935 53.050 -0.101 0.000 0.862 155 N CB -0.323 38.101 38.487 -0.105 0.000 0.986 155 N HN 0.347 nan 8.380 nan 0.000 0.429 156 N N -0.037 118.572 118.700 -0.151 0.000 2.322 156 N HA 0.065 4.805 4.740 0.000 0.000 0.216 156 N C -0.402 175.101 175.510 -0.011 0.000 1.144 156 N CA -0.042 52.922 53.050 -0.143 0.000 0.830 156 N CB 0.352 38.664 38.487 -0.291 0.000 1.034 156 N HN -0.121 nan 8.380 nan 0.000 0.484 157 R N -1.454 119.101 120.500 0.092 0.000 3.641 157 R HA -0.106 4.234 4.340 0.000 0.000 0.286 157 R C -0.406 175.993 176.300 0.165 0.000 1.153 157 R CA 0.627 56.878 56.100 0.252 0.000 0.775 157 R CB -3.105 27.274 30.300 0.132 0.000 1.215 157 R HN 0.109 nan 8.270 nan 0.000 0.474 158 V N 0.792 120.822 119.914 0.194 0.000 2.398 158 V HA 0.591 4.711 4.120 0.000 0.000 0.286 158 V C 0.721 176.897 176.094 0.136 0.000 1.026 158 V CA -0.793 61.576 62.300 0.115 0.000 0.868 158 V CB 1.947 33.856 31.823 0.143 0.000 0.982 158 V HN 0.373 nan 8.190 nan 0.000 0.443 159 I N 3.927 124.469 120.570 -0.046 0.000 2.336 159 I HA 0.358 4.528 4.170 0.000 0.000 0.292 159 I C 1.292 177.489 176.117 0.133 0.000 0.991 159 I CA -0.554 60.731 61.300 -0.025 0.000 1.227 159 I CB 1.193 39.049 38.000 -0.240 0.000 1.366 159 I HN 0.699 nan 8.210 nan 0.000 0.466 160 H N 6.162 125.326 119.070 0.156 0.000 2.372 160 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 160 H C 1.351 176.701 175.328 0.036 0.000 1.065 160 H CA 1.542 57.641 56.048 0.085 0.000 1.364 160 H CB 0.423 30.196 29.762 0.017 0.000 1.406 160 H HN 0.661 nan 8.280 nan 0.000 0.521 161 R N -0.753 119.876 120.500 0.215 0.000 3.961 161 R HA -0.211 4.129 4.340 0.000 0.000 0.457 161 R C -0.306 176.082 176.300 0.145 0.000 0.854 161 R CA 1.598 57.770 56.100 0.119 0.000 1.601 161 R CB -1.191 29.127 30.300 0.029 0.000 2.259 161 R HN 0.359 nan 8.270 nan 0.000 0.486 162 D N 0.000 120.581 120.400 0.301 0.000 2.952 162 D HA 0.237 4.877 4.640 0.000 0.000 0.373 162 D C -0.808 175.655 176.300 0.272 0.000 1.360 162 D CA -0.219 53.925 54.000 0.240 0.000 0.788 162 D CB 0.327 41.199 40.800 0.121 0.000 1.192 162 D HN 0.124 nan 8.370 nan 0.000 0.462 163 L N 1.817 123.129 121.223 0.149 0.000 2.367 163 L HA 0.342 4.682 4.340 0.000 0.000 0.275 163 L C 0.617 177.548 176.870 0.101 0.000 1.129 163 L CA 0.298 55.087 54.840 -0.086 0.000 0.839 163 L CB 0.516 42.502 42.059 -0.120 0.000 1.133 163 L HN 0.144 nan 8.230 nan 0.000 0.453 164 K N 2.000 122.428 120.400 0.046 0.000 2.578 164 K HA 0.355 4.675 4.320 0.000 0.000 0.287 164 K C 0.152 176.763 176.600 0.018 0.000 1.010 164 K CA -0.990 55.401 56.287 0.173 0.000 0.889 164 K CB 1.042 33.552 32.500 0.017 0.000 1.514 164 K HN 0.233 nan 8.250 nan 0.000 0.424 165 L N 0.602 121.843 121.223 0.030 0.000 2.079 165 L HA -0.099 4.241 4.340 0.000 0.000 0.210 165 L C 2.211 178.966 176.870 -0.192 0.000 1.081 165 L CA 2.083 56.865 54.840 -0.097 0.000 0.752 165 L CB -0.649 41.348 42.059 -0.103 0.000 0.896 165 L HN 1.050 nan 8.230 nan 0.000 0.433 166 G N -0.766 107.922 108.800 -0.185 0.000 2.625 166 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 166 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 166 G C 1.132 175.749 174.900 -0.472 0.000 1.132 166 G CA 0.484 45.415 45.100 -0.281 0.000 0.782 166 G HN 0.513 nan 8.290 nan 0.000 0.538 167 N N -0.645 117.855 118.700 -0.333 0.000 2.205 167 N HA 0.224 4.964 4.740 0.000 0.000 0.201 167 N C -0.055 175.338 175.510 -0.195 0.000 1.128 167 N CA -0.256 52.657 53.050 -0.228 0.000 0.867 167 N CB 0.494 38.960 38.487 -0.035 0.000 0.996 167 N HN 0.148 nan 8.380 nan 0.000 0.503 168 L N 2.069 123.124 121.223 -0.281 0.000 2.352 168 L HA 0.373 4.713 4.340 0.000 0.000 0.272 168 L C -0.715 176.066 176.870 -0.147 0.000 1.109 168 L CA -0.454 54.313 54.840 -0.121 0.000 0.952 168 L CB -0.412 41.581 42.059 -0.110 0.000 1.314 168 L HN -0.027 nan 8.230 nan 0.000 0.427 169 F N 2.479 122.451 119.950 0.037 0.000 2.410 169 F HA 0.408 4.935 4.527 0.000 0.000 0.334 169 F C 0.425 176.271 175.800 0.077 0.000 1.134 169 F CA -0.250 57.781 58.000 0.052 0.000 1.227 169 F CB 0.811 39.854 39.000 0.071 0.000 1.194 169 F HN 0.179 nan 8.300 nan 0.000 0.571 170 L N 2.417 123.795 121.223 0.258 0.000 2.365 170 L HA 0.412 4.752 4.340 0.000 0.000 0.273 170 L C -0.394 176.591 176.870 0.191 0.000 1.000 170 L CA -1.078 53.892 54.840 0.217 0.000 0.819 170 L CB 1.690 43.858 42.059 0.181 0.000 1.284 170 L HN 0.658 nan 8.230 nan 0.000 0.418 171 N N -0.257 118.544 118.700 0.170 0.000 2.566 171 N HA 0.158 4.898 4.740 0.000 0.000 0.299 171 N C 0.271 175.844 175.510 0.104 0.000 1.277 171 N CA -0.611 52.511 53.050 0.119 0.000 0.965 171 N CB 0.342 38.886 38.487 0.096 0.000 1.142 171 N HN 0.402 nan 8.380 nan 0.000 0.596 172 D N -0.993 119.449 120.400 0.071 0.000 2.221 172 D HA -0.103 4.537 4.640 0.000 0.000 0.204 172 D C 0.036 176.376 176.300 0.067 0.000 0.982 172 D CA 1.181 55.215 54.000 0.058 0.000 0.857 172 D CB -0.203 40.618 40.800 0.034 0.000 0.934 172 D HN 0.515 nan 8.370 nan 0.000 0.475 173 D N -0.261 120.187 120.400 0.080 0.000 2.328 173 D HA 0.012 4.652 4.640 0.000 0.000 0.226 173 D C 0.811 177.192 176.300 0.134 0.000 1.066 173 D CA -0.024 54.028 54.000 0.088 0.000 0.861 173 D CB 0.135 40.984 40.800 0.082 0.000 0.912 173 D HN -0.052 nan 8.370 nan 0.000 0.521 174 M N 0.163 119.862 119.600 0.164 0.000 2.682 174 M HA -0.198 4.282 4.480 0.000 0.000 0.196 174 M C -0.967 175.569 176.300 0.392 0.000 0.542 174 M CA 0.611 56.065 55.300 0.256 0.000 0.593 174 M CB -2.025 30.684 32.600 0.181 0.000 2.183 174 M HN -0.028 nan 8.290 nan 0.000 0.663 175 D N 0.704 121.282 120.400 0.297 0.000 2.277 175 D HA 0.441 5.081 4.640 0.000 0.000 0.249 175 D C 0.214 176.684 176.300 0.282 0.000 1.134 175 D CA -0.182 53.990 54.000 0.287 0.000 0.863 175 D CB 1.392 42.303 40.800 0.185 0.000 1.143 175 D HN 0.029 nan 8.370 nan 0.000 0.458 176 V N 4.249 124.334 119.914 0.285 0.000 2.572 176 V HA 0.051 4.171 4.120 0.000 0.000 0.291 176 V C 0.634 176.887 176.094 0.265 0.000 1.039 176 V CA 0.155 62.606 62.300 0.253 0.000 1.055 176 V CB 0.285 32.216 31.823 0.181 0.000 0.969 176 V HN 0.295 nan 8.190 nan 0.000 0.482 177 K N 5.956 126.510 120.400 0.255 0.000 2.502 177 K HA 0.530 4.850 4.320 0.000 0.000 0.254 177 K C -0.868 175.913 176.600 0.301 0.000 0.947 177 K CA -0.584 55.857 56.287 0.257 0.000 0.834 177 K CB 2.357 34.996 32.500 0.231 0.000 1.112 177 K HN 0.474 nan 8.250 nan 0.000 0.427 178 I N 1.840 122.555 120.570 0.241 0.000 2.588 178 I HA 0.182 4.352 4.170 0.000 0.000 0.283 178 I C 0.964 177.259 176.117 0.297 0.000 1.119 178 I CA 0.296 61.712 61.300 0.192 0.000 1.419 178 I CB 0.852 38.899 38.000 0.080 0.000 1.394 178 I HN 0.723 nan 8.210 nan 0.000 0.562 179 G N 2.922 111.916 108.800 0.323 0.000 2.975 179 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 179 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 179 G C -1.077 173.971 174.900 0.248 0.000 1.334 179 G CA -0.469 44.859 45.100 0.380 0.000 0.843 179 G HN 0.633 nan 8.290 nan 0.000 0.548 180 D N -1.832 118.785 120.400 0.362 0.000 3.729 180 D HA -0.178 4.462 4.640 0.000 0.000 0.242 180 D C -0.434 175.844 176.300 -0.038 0.000 1.091 180 D CA 0.320 54.474 54.000 0.258 0.000 1.096 180 D CB -1.316 39.647 40.800 0.272 0.000 0.901 180 D HN 0.301 nan 8.370 nan 0.000 0.416 181 F N 0.921 120.902 119.950 0.052 0.000 2.730 181 F HA 0.391 4.918 4.527 0.000 0.000 0.295 181 F C 2.253 177.980 175.800 -0.122 0.000 1.143 181 F CA 0.026 57.918 58.000 -0.180 0.000 1.367 181 F CB 0.648 39.556 39.000 -0.154 0.000 0.970 181 F HN 0.405 nan 8.300 nan 0.000 0.514 182 G N -0.067 108.764 108.800 0.050 0.000 2.498 182 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 182 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 182 G C 1.298 176.193 174.900 -0.009 0.000 1.119 182 G CA 0.639 45.760 45.100 0.035 0.000 0.766 182 G HN 0.425 nan 8.290 nan 0.000 0.552 183 L N -0.151 121.038 121.223 -0.056 0.000 2.966 183 L HA 0.392 4.732 4.340 0.000 0.000 0.262 183 L C 1.335 178.166 176.870 -0.066 0.000 1.165 183 L CA -0.425 54.384 54.840 -0.052 0.000 0.978 183 L CB 0.375 42.410 42.059 -0.039 0.000 1.337 183 L HN 0.174 nan 8.230 nan 0.000 0.563 184 A N 0.324 123.092 122.820 -0.087 0.000 2.445 184 A HA 0.457 4.777 4.320 0.000 0.000 0.242 184 A C 0.142 177.714 177.584 -0.020 0.000 1.075 184 A CA 0.511 52.526 52.037 -0.036 0.000 0.777 184 A CB 0.624 19.693 19.000 0.114 0.000 1.013 184 A HN 0.095 nan 8.150 nan 0.000 0.493 185 T N 0.552 115.085 114.554 -0.035 0.000 2.903 185 T HA 0.501 4.851 4.350 0.000 0.000 0.299 185 T C -0.829 173.810 174.700 -0.102 0.000 1.093 185 T CA -0.690 61.366 62.100 -0.074 0.000 1.002 185 T CB 1.026 69.837 68.868 -0.095 0.000 1.127 185 T HN 0.693 nan 8.240 nan 0.000 0.488 186 K N 2.654 122.988 120.400 -0.110 0.000 2.164 186 K HA 0.650 4.970 4.320 0.000 0.000 0.258 186 K C -0.482 176.019 176.600 -0.166 0.000 0.951 186 K CA -0.885 55.333 56.287 -0.115 0.000 0.844 186 K CB 0.804 33.258 32.500 -0.077 0.000 1.099 186 K HN 0.597 nan 8.250 nan 0.000 0.435 187 I N 0.797 121.250 120.570 -0.196 0.000 2.460 187 I HA 0.316 4.486 4.170 0.000 0.000 0.298 187 I C 0.684 176.714 176.117 -0.145 0.000 0.989 187 I CA -0.010 61.139 61.300 -0.252 0.000 1.173 187 I CB 1.641 39.413 38.000 -0.379 0.000 1.338 187 I HN 0.657 nan 8.210 nan 0.000 0.456 188 E N 4.545 124.650 120.200 -0.159 0.000 2.465 188 E HA 0.154 4.504 4.350 0.000 0.000 0.209 188 E C -0.252 176.422 176.600 0.123 0.000 0.951 188 E CA 0.166 56.574 56.400 0.013 0.000 0.997 188 E CB 0.171 29.931 29.700 0.101 0.000 1.025 188 E HN 0.659 nan 8.360 nan 0.000 0.500 189 F N 0.449 120.395 119.950 -0.007 0.000 2.599 189 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 189 F C -0.403 175.406 175.800 0.016 0.000 1.076 189 F CA -1.561 56.440 58.000 0.001 0.000 0.937 189 F CB 0.875 39.869 39.000 -0.010 0.000 1.282 189 F HN -0.398 nan 8.300 nan 0.000 0.460 190 D N 1.473 121.989 120.400 0.194 0.000 2.525 190 D HA 0.260 4.900 4.640 0.000 0.000 0.235 190 D C 1.233 177.607 176.300 0.123 0.000 1.137 190 D CA 2.259 56.330 54.000 0.118 0.000 0.868 190 D CB 1.014 41.882 40.800 0.113 0.000 1.180 190 D HN 1.154 nan 8.370 nan 0.000 0.465 191 G N 2.429 111.259 108.800 0.051 0.000 2.168 191 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 191 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 191 G C 0.381 175.264 174.900 -0.029 0.000 0.977 191 G CA 0.642 45.767 45.100 0.041 0.000 0.659 191 G HN 0.682 nan 8.290 nan 0.000 0.533 192 E N 0.632 120.687 120.200 -0.242 0.000 2.465 192 E HA 0.267 4.617 4.350 0.000 0.000 0.260 192 E C 0.203 176.626 176.600 -0.294 0.000 0.980 192 E CA -0.167 55.957 56.400 -0.460 0.000 0.927 192 E CB 0.269 29.284 29.700 -1.141 0.000 0.934 192 E HN 0.212 nan 8.360 nan 0.000 0.459 193 R N 4.185 124.556 120.500 -0.215 0.000 2.409 193 R HA 0.282 4.622 4.340 0.000 0.000 0.313 193 R C -0.514 175.603 176.300 -0.305 0.000 0.953 193 R CA -0.857 55.104 56.100 -0.232 0.000 0.849 193 R CB 1.262 31.484 30.300 -0.130 0.000 1.171 193 R HN 0.412 nan 8.270 nan 0.000 0.458 194 K N 2.164 122.258 120.400 -0.510 0.000 2.270 194 K HA 0.205 4.525 4.320 0.000 0.000 0.276 194 K C 1.149 177.384 176.600 -0.608 0.000 1.023 194 K CA -0.042 55.889 56.287 -0.593 0.000 0.955 194 K CB 1.081 33.134 32.500 -0.745 0.000 0.975 194 K HN 0.691 nan 8.250 nan 0.000 0.471 195 K N 1.560 121.808 120.400 -0.254 0.000 2.424 195 K HA -0.001 4.319 4.320 0.000 0.000 0.200 195 K C 0.295 176.917 176.600 0.036 0.000 1.279 195 K CA 0.733 56.977 56.287 -0.072 0.000 0.918 195 K CB -0.307 32.160 32.500 -0.055 0.000 1.287 195 K HN 0.812 nan 8.250 nan 0.000 0.502 196 D N 0.559 120.962 120.400 0.006 0.000 2.295 196 D HA 0.336 4.976 4.640 0.000 0.000 0.248 196 D C -0.546 175.787 176.300 0.055 0.000 1.154 196 D CA -0.290 53.725 54.000 0.024 0.000 0.857 196 D CB 1.402 42.203 40.800 0.003 0.000 1.117 196 D HN 0.218 nan 8.370 nan 0.000 0.468 197 L N 2.526 123.777 121.223 0.045 0.000 2.343 197 L HA 0.254 4.594 4.340 0.000 0.000 0.278 197 L C -0.768 176.104 176.870 0.004 0.000 0.996 197 L CA -0.996 53.858 54.840 0.024 0.000 0.831 197 L CB 1.655 43.704 42.059 -0.017 0.000 1.232 197 L HN 0.631 nan 8.230 nan 0.000 0.413 198 C N 5.693 125.000 119.300 0.012 0.000 2.145 198 C HA 0.804 5.264 4.460 0.000 0.000 0.374 198 C C 0.651 175.651 174.990 0.017 0.000 1.035 198 C CA 0.528 59.563 59.018 0.028 0.000 1.431 198 C CB -1.913 25.856 27.740 0.048 0.000 1.789 198 C HN 1.017 nan 8.230 nan 0.000 0.483 199 G N 3.834 112.637 108.800 0.005 0.000 2.334 199 G HA2 0.185 4.145 3.960 0.000 0.000 0.566 199 G HA3 0.185 4.145 3.960 0.000 0.000 0.566 199 G C -0.825 174.065 174.900 -0.015 0.000 1.413 199 G CA -0.631 44.469 45.100 0.001 0.000 0.993 199 G HN 0.502 nan 8.290 nan 0.000 0.642 200 T N 3.285 117.835 114.554 -0.007 0.000 2.756 200 T HA 0.652 5.002 4.350 0.000 0.000 0.290 200 T C -2.032 172.666 174.700 -0.004 0.000 0.985 200 T CA -0.637 61.460 62.100 -0.006 0.000 0.955 200 T CB 1.590 70.472 68.868 0.023 0.000 0.930 200 T HN 0.508 nan 8.240 nan 0.000 0.451 201 P HA 0.287 nan 4.420 nan 0.000 0.274 201 P C 0.937 178.223 177.300 -0.024 0.000 1.246 201 P CA -0.614 62.484 63.100 -0.004 0.000 0.795 201 P CB 0.898 32.604 31.700 0.011 0.000 1.006 202 N N -0.373 118.269 118.700 -0.097 0.000 2.132 202 N HA -0.084 4.656 4.740 0.000 0.000 0.187 202 N C -0.224 175.122 175.510 -0.274 0.000 1.038 202 N CA 0.681 53.562 53.050 -0.282 0.000 0.846 202 N CB -0.029 38.136 38.487 -0.537 0.000 1.012 202 N HN 0.372 nan 8.380 nan 0.000 0.429 203 Y N 1.637 121.998 120.300 0.102 0.000 2.880 203 Y HA 0.405 4.955 4.550 0.000 0.000 0.329 203 Y C -0.406 175.639 175.900 0.241 0.000 1.156 203 Y CA -0.588 57.625 58.100 0.189 0.000 1.348 203 Y CB -0.053 38.512 38.460 0.175 0.000 1.280 203 Y HN 0.011 nan 8.280 nan 0.000 0.516 204 I N 2.135 122.840 120.570 0.226 0.000 2.529 204 I HA 0.377 4.547 4.170 0.000 0.000 0.284 204 I C 0.789 176.762 176.117 -0.241 0.000 1.082 204 I CA -0.670 60.642 61.300 0.019 0.000 1.406 204 I CB 0.770 38.740 38.000 -0.050 0.000 1.405 204 I HN 0.531 nan 8.210 nan 0.000 0.548 205 A N 8.668 131.168 122.820 -0.532 0.000 2.407 205 A HA 0.337 4.657 4.320 0.000 0.000 0.248 205 A C -1.238 175.838 177.584 -0.848 0.000 1.082 205 A CA -1.171 50.148 52.037 -1.196 0.000 0.785 205 A CB -0.186 18.388 19.000 -0.711 0.000 1.020 205 A HN 0.658 nan 8.150 nan 0.000 0.489 206 P HA -0.236 nan 4.420 nan 0.000 0.216 206 P C 1.102 178.190 177.300 -0.354 0.000 1.150 206 P CA 1.706 64.467 63.100 -0.565 0.000 0.837 206 P CB -0.004 31.388 31.700 -0.514 0.000 0.786 207 E N 0.371 120.381 120.200 -0.315 0.000 2.204 207 E HA -0.096 4.254 4.350 0.000 0.000 0.195 207 E C 1.832 178.336 176.600 -0.159 0.000 0.990 207 E CA 1.215 57.509 56.400 -0.177 0.000 0.821 207 E CB -1.302 28.337 29.700 -0.102 0.000 0.750 207 E HN 0.132 nan 8.360 nan 0.000 0.477 208 V N 1.579 121.338 119.914 -0.257 0.000 2.591 208 V HA -0.145 3.975 4.120 0.000 0.000 0.249 208 V C 2.588 178.544 176.094 -0.230 0.000 1.053 208 V CA 0.953 63.084 62.300 -0.281 0.000 1.068 208 V CB -0.474 31.080 31.823 -0.448 0.000 0.689 208 V HN 0.177 nan 8.190 nan 0.000 0.462 209 L N -0.349 120.721 121.223 -0.255 0.000 2.093 209 L HA -0.162 4.178 4.340 0.000 0.000 0.208 209 L C 2.013 178.769 176.870 -0.191 0.000 1.085 209 L CA 1.241 55.928 54.840 -0.255 0.000 0.755 209 L CB -0.491 41.407 42.059 -0.268 0.000 0.904 209 L HN 0.404 nan 8.230 nan 0.000 0.435 210 C N 0.298 119.505 119.300 -0.155 0.000 2.559 210 C HA 0.234 4.694 4.460 0.000 0.000 0.300 210 C C 1.763 176.704 174.990 -0.080 0.000 1.288 210 C CA 0.113 59.066 59.018 -0.109 0.000 1.699 210 C CB -1.352 26.331 27.740 -0.095 0.000 1.819 210 C HN 0.572 nan 8.230 nan 0.000 0.600 211 K N 0.715 121.067 120.400 -0.080 0.000 2.960 211 K HA -0.295 4.025 4.320 0.000 0.000 0.259 211 K C 0.987 177.575 176.600 -0.020 0.000 1.025 211 K CA 1.712 57.975 56.287 -0.040 0.000 0.756 211 K CB -2.466 30.009 32.500 -0.043 0.000 1.221 211 K HN 0.701 nan 8.250 nan 0.000 0.483 212 K N -0.672 119.713 120.400 -0.025 0.000 2.362 212 K HA 0.094 4.414 4.320 0.000 0.000 0.200 212 K C 1.207 177.804 176.600 -0.005 0.000 1.046 212 K CA 1.091 57.366 56.287 -0.019 0.000 0.952 212 K CB -0.408 32.073 32.500 -0.031 0.000 0.753 212 K HN 1.839 nan 8.250 nan 0.000 0.466 213 G N 2.601 111.416 108.800 0.025 0.000 3.190 213 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 213 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 213 G C -0.777 174.125 174.900 0.003 0.000 1.033 213 G CA -0.350 44.738 45.100 -0.021 0.000 0.797 213 G HN 0.455 nan 8.290 nan 0.000 0.567 214 H N -0.410 118.606 119.070 -0.091 0.000 2.928 214 H HA 0.908 5.464 4.556 -0.000 0.000 0.371 214 H C -0.080 175.170 175.328 -0.130 0.000 1.186 214 H CA -0.353 55.636 56.048 -0.098 0.000 1.134 214 H CB 1.744 31.443 29.762 -0.106 0.000 1.824 214 H HN 0.989 nan 8.280 nan 0.000 0.554 215 S N -0.336 115.347 115.700 -0.029 0.000 3.605 215 S HA 0.314 4.784 4.470 0.000 0.000 0.301 215 S C 0.600 175.128 174.600 -0.120 0.000 1.083 215 S CA -0.640 57.454 58.200 -0.176 0.000 1.109 215 S CB 0.082 63.211 63.200 -0.117 0.000 1.364 215 S HN 0.392 nan 8.310 nan 0.000 0.758 216 F N 2.688 122.597 119.950 -0.068 0.000 2.202 216 F HA -0.048 4.479 4.527 0.000 0.000 0.301 216 F C 2.470 178.338 175.800 0.112 0.000 1.082 216 F CA 1.615 59.546 58.000 -0.115 0.000 1.313 216 F CB -0.289 38.588 39.000 -0.205 0.000 1.024 216 F HN 0.580 nan 8.300 nan 0.000 0.495 217 E N 1.085 121.458 120.200 0.287 0.000 2.409 217 E HA -0.123 4.227 4.350 0.000 0.000 0.198 217 E C 2.103 178.847 176.600 0.241 0.000 1.024 217 E CA 1.410 57.965 56.400 0.259 0.000 0.861 217 E CB -1.204 28.613 29.700 0.196 0.000 0.788 217 E HN 0.472 nan 8.360 nan 0.000 0.521 218 V N -0.657 119.372 119.914 0.191 0.000 2.626 218 V HA -0.169 3.951 4.120 0.000 0.000 0.252 218 V C 1.556 177.799 176.094 0.249 0.000 1.067 218 V CA 1.816 64.211 62.300 0.157 0.000 1.081 218 V CB -0.352 31.488 31.823 0.027 0.000 0.686 218 V HN -0.124 nan 8.190 nan 0.000 0.468 219 D N 0.725 121.295 120.400 0.283 0.000 2.183 219 D HA -0.020 4.620 4.640 0.000 0.000 0.203 219 D C 2.159 178.589 176.300 0.216 0.000 0.969 219 D CA 1.257 55.429 54.000 0.287 0.000 0.842 219 D CB -0.057 41.013 40.800 0.450 0.000 0.957 219 D HN 0.419 nan 8.370 nan 0.000 0.484 220 I N 0.340 121.051 120.570 0.236 0.000 2.252 220 I HA -0.207 3.963 4.170 0.000 0.000 0.245 220 I C 2.404 178.614 176.117 0.155 0.000 1.102 220 I CA 0.680 62.076 61.300 0.159 0.000 1.385 220 I CB -1.221 36.881 38.000 0.169 0.000 1.064 220 I HN 0.282 nan 8.210 nan 0.000 0.414 221 W N 2.481 123.807 121.300 0.044 0.000 2.317 221 W HA -0.262 4.398 4.660 -0.000 0.000 0.318 221 W C 2.568 179.074 176.519 -0.022 0.000 1.227 221 W CA 2.126 59.478 57.345 0.012 0.000 1.269 221 W CB -0.471 29.001 29.460 0.019 0.000 1.155 221 W HN 0.103 nan 8.180 nan 0.000 0.484 222 S N 1.552 117.393 115.700 0.236 0.000 2.365 222 S HA -0.242 4.228 4.470 0.000 0.000 0.225 222 S C 1.977 176.487 174.600 -0.149 0.000 1.039 222 S CA 1.937 60.192 58.200 0.091 0.000 1.033 222 S CB -0.925 62.398 63.200 0.205 0.000 0.887 222 S HN 0.298 nan 8.310 nan 0.000 0.447 223 L N 0.958 122.134 121.223 -0.079 0.000 2.079 223 L HA -0.121 4.219 4.340 0.000 0.000 0.210 223 L C 2.729 179.484 176.870 -0.191 0.000 1.081 223 L CA 1.158 55.931 54.840 -0.112 0.000 0.752 223 L CB -1.098 40.934 42.059 -0.045 0.000 0.896 223 L HN 0.446 nan 8.230 nan 0.000 0.433 224 G N -0.833 107.818 108.800 -0.248 0.000 2.418 224 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 224 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 224 G C 1.607 176.242 174.900 -0.440 0.000 1.158 224 G CA 0.967 45.862 45.100 -0.341 0.000 0.771 224 G HN 0.419 nan 8.290 nan 0.000 0.545 225 C N 0.378 119.315 119.300 -0.605 0.000 2.429 225 C HA 0.050 4.510 4.460 0.000 0.000 0.277 225 C C 2.837 177.462 174.990 -0.608 0.000 1.262 225 C CA 0.447 59.037 59.018 -0.714 0.000 1.733 225 C CB -1.044 26.075 27.740 -1.035 0.000 2.010 225 C HN 0.472 nan 8.230 nan 0.000 0.483 226 I N 0.571 120.810 120.570 -0.551 0.000 2.127 226 I HA -0.225 3.945 4.170 0.000 0.000 0.241 226 I C 2.536 178.534 176.117 -0.199 0.000 1.075 226 I CA 1.383 62.473 61.300 -0.350 0.000 1.334 226 I CB -0.598 37.268 38.000 -0.222 0.000 1.040 226 I HN 0.271 nan 8.210 nan 0.000 0.405 227 L N 0.237 121.358 121.223 -0.169 0.000 2.012 227 L HA -0.280 4.060 4.340 0.000 0.000 0.210 227 L C 2.491 179.285 176.870 -0.127 0.000 1.073 227 L CA 1.895 56.655 54.840 -0.134 0.000 0.748 227 L CB -1.024 40.918 42.059 -0.194 0.000 0.891 227 L HN 0.237 nan 8.230 nan 0.000 0.431 228 Y N 0.252 120.389 120.300 -0.271 0.000 2.053 228 Y HA -0.354 4.196 4.550 0.000 0.000 0.277 228 Y C 2.468 178.262 175.900 -0.176 0.000 1.159 228 Y CA 2.796 60.753 58.100 -0.239 0.000 1.125 228 Y CB -0.652 37.617 38.460 -0.317 0.000 0.969 228 Y HN 0.266 nan 8.280 nan 0.000 0.492 229 T N 1.263 115.849 114.554 0.053 0.000 2.720 229 T HA -0.237 4.113 4.350 0.000 0.000 0.268 229 T C 1.946 176.646 174.700 0.000 0.000 1.037 229 T CA 1.887 63.991 62.100 0.006 0.000 1.144 229 T CB -0.616 68.164 68.868 -0.146 0.000 0.864 229 T HN 0.311 nan 8.240 nan 0.000 0.444 230 L N 0.089 121.296 121.223 -0.026 0.000 2.017 230 L HA -0.025 4.315 4.340 0.000 0.000 0.208 230 L C 2.502 179.389 176.870 0.027 0.000 1.073 230 L CA 1.198 56.061 54.840 0.039 0.000 0.745 230 L CB -0.483 41.607 42.059 0.052 0.000 0.894 230 L HN 0.236 nan 8.230 nan 0.000 0.432 231 L N -1.416 119.776 121.223 -0.052 0.000 2.131 231 L HA -0.099 4.241 4.340 0.000 0.000 0.206 231 L C 2.246 179.039 176.870 -0.127 0.000 1.087 231 L CA 0.487 55.279 54.840 -0.079 0.000 0.767 231 L CB -0.098 41.882 42.059 -0.133 0.000 0.917 231 L HN 0.065 nan 8.230 nan 0.000 0.441 232 V N -1.040 118.741 119.914 -0.222 0.000 2.685 232 V HA 0.182 4.302 4.120 0.000 0.000 0.244 232 V C 1.717 177.767 176.094 -0.072 0.000 1.054 232 V CA 1.281 63.435 62.300 -0.243 0.000 1.076 232 V CB 0.207 31.681 31.823 -0.581 0.000 0.725 232 V HN 0.640 nan 8.190 nan 0.000 0.467 233 G N 1.013 109.823 108.800 0.018 0.000 2.232 233 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 233 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 233 G C 0.298 175.343 174.900 0.243 0.000 0.996 233 G CA 0.368 45.533 45.100 0.108 0.000 0.626 233 G HN 0.873 nan 8.290 nan 0.000 0.509 234 K N -0.678 119.836 120.400 0.191 0.000 2.469 234 K HA 0.785 5.105 4.320 0.000 0.000 0.254 234 K C -3.348 173.390 176.600 0.230 0.000 0.939 234 K CA -1.710 54.708 56.287 0.217 0.000 0.812 234 K CB 1.731 34.322 32.500 0.152 0.000 1.301 234 K HN 0.115 nan 8.250 nan 0.000 0.433 235 P HA 0.126 nan 4.420 nan 0.000 0.266 235 P C -1.791 175.463 177.300 -0.077 0.000 1.195 235 P CA -1.239 61.914 63.100 0.090 0.000 0.768 235 P CB 0.201 31.994 31.700 0.156 0.000 0.838 236 P HA -0.046 nan 4.420 nan 0.000 0.223 236 P C 0.087 176.838 177.300 -0.916 0.000 1.151 236 P CA 1.482 63.868 63.100 -1.191 0.000 0.787 236 P CB 0.037 30.519 31.700 -2.030 0.000 0.788 237 F N -0.576 119.300 119.950 -0.122 0.000 2.805 237 F HA 0.332 4.859 4.527 -0.000 0.000 0.317 237 F C 0.709 176.504 175.800 -0.009 0.000 1.146 237 F CA -1.070 56.913 58.000 -0.028 0.000 1.265 237 F CB -0.323 38.689 39.000 0.019 0.000 0.992 237 F HN -0.197 nan 8.300 nan 0.000 0.511 238 E N 1.677 121.933 120.200 0.093 0.000 2.366 238 E HA 0.355 4.705 4.350 0.000 0.000 0.266 238 E C -0.398 176.232 176.600 0.051 0.000 1.015 238 E CA 0.561 57.004 56.400 0.071 0.000 0.906 238 E CB 0.511 30.250 29.700 0.066 0.000 0.979 238 E HN 0.188 nan 8.360 nan 0.000 0.443 239 T N 2.818 117.388 114.554 0.026 0.000 2.868 239 T HA 0.184 4.534 4.350 0.000 0.000 0.306 239 T C 0.718 175.413 174.700 -0.007 0.000 1.224 239 T CA -0.615 61.492 62.100 0.011 0.000 1.012 239 T CB 1.586 70.457 68.868 0.006 0.000 1.221 239 T HN 0.316 nan 8.240 nan 0.000 0.499 240 S N 0.261 115.959 115.700 -0.003 0.000 2.368 240 S HA -0.060 4.410 4.470 0.000 0.000 0.225 240 S C 1.253 175.840 174.600 -0.023 0.000 1.030 240 S CA 0.526 58.721 58.200 -0.009 0.000 0.999 240 S CB -0.122 63.078 63.200 -0.002 0.000 0.844 240 S HN 0.860 nan 8.310 nan 0.000 0.459 241 C N 2.268 121.552 119.300 -0.026 0.000 2.369 241 C HA 0.509 4.969 4.460 0.000 0.000 0.358 241 C C 1.675 176.616 174.990 -0.082 0.000 1.274 241 C CA -0.979 58.016 59.018 -0.038 0.000 1.935 241 C CB -0.187 27.541 27.740 -0.021 0.000 2.431 241 C HN 0.501 nan 8.230 nan 0.000 0.545 242 L N 4.966 126.125 121.223 -0.107 0.000 2.072 242 L HA 0.017 4.357 4.340 0.000 0.000 0.205 242 L C 2.589 179.282 176.870 -0.295 0.000 1.079 242 L CA 1.783 56.483 54.840 -0.233 0.000 0.752 242 L CB -0.738 41.218 42.059 -0.171 0.000 0.906 242 L HN 0.869 nan 8.230 nan 0.000 0.436 243 K N -0.433 119.916 120.400 -0.085 0.000 2.103 243 K HA -0.280 4.040 4.320 0.000 0.000 0.207 243 K C 2.072 178.675 176.600 0.005 0.000 1.048 243 K CA 1.848 58.152 56.287 0.027 0.000 0.930 243 K CB -0.013 32.516 32.500 0.049 0.000 0.716 243 K HN 0.385 nan 8.250 nan 0.000 0.444 244 E N 0.207 120.389 120.200 -0.030 0.000 2.072 244 E HA -0.120 4.230 4.350 0.000 0.000 0.191 244 E C 1.655 178.244 176.600 -0.020 0.000 0.985 244 E CA 2.108 58.504 56.400 -0.007 0.000 0.801 244 E CB -0.388 29.311 29.700 -0.000 0.000 0.750 244 E HN 0.211 nan 8.360 nan 0.000 0.452 245 T N -0.122 114.367 114.554 -0.108 0.000 2.699 245 T HA -0.204 4.146 4.350 0.000 0.000 0.268 245 T C 1.458 176.090 174.700 -0.114 0.000 1.036 245 T CA 1.826 63.849 62.100 -0.128 0.000 1.147 245 T CB -0.585 68.127 68.868 -0.260 0.000 0.862 245 T HN 0.351 nan 8.240 nan 0.000 0.446 246 Y N 0.481 120.766 120.300 -0.024 0.000 2.242 246 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 246 Y C 2.310 178.167 175.900 -0.072 0.000 1.137 246 Y CA 0.251 58.309 58.100 -0.070 0.000 1.181 246 Y CB -0.400 38.023 38.460 -0.062 0.000 0.989 246 Y HN 0.165 nan 8.280 nan 0.000 0.527 247 I N -0.127 120.508 120.570 0.109 0.000 2.179 247 I HA -0.318 3.852 4.170 0.000 0.000 0.242 247 I C 2.395 178.545 176.117 0.056 0.000 1.088 247 I CA 1.170 62.509 61.300 0.065 0.000 1.357 247 I CB -0.352 37.683 38.000 0.058 0.000 1.051 247 I HN 0.165 nan 8.210 nan 0.000 0.409 248 R N 0.673 121.221 120.500 0.080 0.000 2.096 248 R HA -0.173 4.167 4.340 0.000 0.000 0.240 248 R C 2.270 178.599 176.300 0.047 0.000 1.139 248 R CA 1.662 57.860 56.100 0.163 0.000 0.952 248 R CB -0.821 29.670 30.300 0.318 0.000 0.854 248 R HN 0.410 nan 8.270 nan 0.000 0.436 249 I N 1.072 121.508 120.570 -0.222 0.000 2.142 249 I HA -0.278 3.892 4.170 0.000 0.000 0.240 249 I C 2.499 178.498 176.117 -0.197 0.000 1.078 249 I CA 1.425 62.449 61.300 -0.460 0.000 1.343 249 I CB -0.309 37.439 38.000 -0.419 0.000 1.046 249 I HN 0.109 nan 8.210 nan 0.000 0.405 250 K N 0.872 121.203 120.400 -0.114 0.000 2.044 250 K HA -0.189 4.131 4.320 0.000 0.000 0.210 250 K C 1.951 178.537 176.600 -0.023 0.000 1.049 250 K CA 1.288 57.526 56.287 -0.081 0.000 0.927 250 K CB -0.189 32.281 32.500 -0.050 0.000 0.713 250 K HN 0.240 nan 8.250 nan 0.000 0.443 251 K N 0.477 120.892 120.400 0.024 0.000 2.432 251 K HA -0.056 4.264 4.320 0.000 0.000 0.196 251 K C 0.455 177.123 176.600 0.113 0.000 1.038 251 K CA 0.135 56.457 56.287 0.059 0.000 0.986 251 K CB -0.428 32.112 32.500 0.067 0.000 0.782 251 K HN 0.311 nan 8.250 nan 0.000 0.485 252 N N 1.892 120.695 118.700 0.172 0.000 2.758 252 N HA -0.156 4.584 4.740 0.000 0.000 0.248 252 N C -1.305 174.480 175.510 0.459 0.000 1.076 252 N CA 0.291 53.556 53.050 0.358 0.000 0.696 252 N CB -0.577 38.078 38.487 0.280 0.000 0.979 252 N HN 0.368 nan 8.380 nan 0.000 0.550 253 E N 1.082 121.557 120.200 0.459 0.000 2.044 253 E HA 0.262 4.612 4.350 0.000 0.000 0.282 253 E C -0.720 176.135 176.600 0.424 0.000 1.031 253 E CA -0.259 56.342 56.400 0.334 0.000 0.824 253 E CB 0.454 30.282 29.700 0.213 0.000 1.076 253 E HN 0.415 nan 8.360 nan 0.000 0.395 254 Y N -0.756 119.556 120.300 0.020 0.000 2.641 254 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 254 Y C -1.356 174.479 175.900 -0.108 0.000 1.174 254 Y CA -1.399 56.583 58.100 -0.197 0.000 1.057 254 Y CB 0.855 38.962 38.460 -0.590 0.000 1.322 254 Y HN 0.193 nan 8.280 nan 0.000 0.457 255 S N 0.701 116.338 115.700 -0.106 0.000 2.677 255 S HA 0.645 5.115 4.470 0.000 0.000 0.283 255 S C -1.542 173.134 174.600 0.127 0.000 1.159 255 S CA -0.830 57.303 58.200 -0.112 0.000 1.001 255 S CB 1.138 64.284 63.200 -0.091 0.000 1.032 255 S HN 0.818 nan 8.310 nan 0.000 0.487 256 V N 3.859 123.851 119.914 0.129 0.000 2.439 256 V HA 0.291 4.411 4.120 0.000 0.000 0.271 256 V C -1.956 174.124 176.094 -0.024 0.000 1.040 256 V CA -1.250 61.125 62.300 0.124 0.000 1.002 256 V CB -0.079 31.796 31.823 0.087 0.000 1.000 256 V HN 0.750 nan 8.190 nan 0.000 0.477 257 P HA 0.018 nan 4.420 nan 0.000 0.264 257 P C 1.019 178.222 177.300 -0.162 0.000 1.179 257 P CA -0.106 62.927 63.100 -0.112 0.000 0.763 257 P CB 0.367 32.038 31.700 -0.048 0.000 0.806 258 R N 2.835 123.174 120.500 -0.268 0.000 2.241 258 R HA -0.185 4.155 4.340 0.000 0.000 0.224 258 R C 0.936 177.130 176.300 -0.176 0.000 1.101 258 R CA 1.583 57.549 56.100 -0.223 0.000 0.995 258 R CB -0.958 29.202 30.300 -0.234 0.000 0.870 258 R HN 0.604 nan 8.270 nan 0.000 0.463 259 H N 0.758 119.804 119.070 -0.040 0.000 2.387 259 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 259 H C 0.698 176.002 175.328 -0.040 0.000 1.090 259 H CA 0.309 56.334 56.048 -0.038 0.000 1.332 259 H CB 0.064 29.802 29.762 -0.041 0.000 1.386 259 H HN 0.038 nan 8.280 nan 0.000 0.516 260 I N 2.183 122.780 120.570 0.045 0.000 2.813 260 I HA -0.143 4.027 4.170 0.000 0.000 0.287 260 I C 0.929 177.047 176.117 0.001 0.000 1.196 260 I CA -0.153 61.145 61.300 -0.003 0.000 1.421 260 I CB -0.102 37.857 38.000 -0.070 0.000 1.365 260 I HN 0.361 nan 8.210 nan 0.000 0.591 261 N N 7.865 126.574 118.700 0.015 0.000 2.294 261 N HA -0.055 4.685 4.740 0.000 0.000 0.263 261 N C -1.680 173.836 175.510 0.011 0.000 1.281 261 N CA -0.833 52.233 53.050 0.027 0.000 0.846 261 N CB 0.928 39.454 38.487 0.066 0.000 1.061 261 N HN 0.274 nan 8.380 nan 0.000 0.478 262 P HA -0.180 nan 4.420 nan 0.000 0.216 262 P C 1.378 178.684 177.300 0.010 0.000 1.154 262 P CA 0.976 64.079 63.100 0.004 0.000 0.865 262 P CB 0.274 31.979 31.700 0.009 0.000 0.789 263 V N -0.164 119.770 119.914 0.033 0.000 2.343 263 V HA -0.243 3.877 4.120 0.000 0.000 0.247 263 V C 2.467 178.576 176.094 0.026 0.000 1.051 263 V CA 2.241 64.573 62.300 0.054 0.000 1.036 263 V CB -1.738 30.142 31.823 0.093 0.000 0.654 263 V HN 0.117 nan 8.190 nan 0.000 0.451 264 A N 0.809 123.634 122.820 0.008 0.000 1.897 264 A HA -0.166 4.154 4.320 0.000 0.000 0.215 264 A C 2.536 179.990 177.584 -0.215 0.000 1.181 264 A CA 2.015 53.911 52.037 -0.235 0.000 0.620 264 A CB -0.729 18.155 19.000 -0.193 0.000 0.821 264 A HN 0.663 nan 8.150 nan 0.000 0.443 265 S N 0.366 116.004 115.700 -0.102 0.000 2.402 265 S HA 0.033 4.503 4.470 0.000 0.000 0.229 265 S C 2.078 176.662 174.600 -0.026 0.000 1.021 265 S CA 1.253 59.418 58.200 -0.059 0.000 0.974 265 S CB -0.669 62.510 63.200 -0.036 0.000 0.800 265 S HN 0.841 nan 8.310 nan 0.000 0.484 266 A N 2.262 125.068 122.820 -0.023 0.000 1.858 266 A HA 0.035 4.355 4.320 0.000 0.000 0.216 266 A C 2.244 179.826 177.584 -0.003 0.000 1.190 266 A CA 1.659 53.698 52.037 0.003 0.000 0.617 266 A CB -1.044 17.964 19.000 0.013 0.000 0.827 266 A HN 0.511 nan 8.150 nan 0.000 0.443 267 L N 0.148 121.339 121.223 -0.053 0.000 2.012 267 L HA -0.164 4.176 4.340 0.000 0.000 0.210 267 L C 2.280 179.105 176.870 -0.075 0.000 1.073 267 L CA 1.948 56.744 54.840 -0.073 0.000 0.748 267 L CB -0.524 41.430 42.059 -0.175 0.000 0.891 267 L HN 0.464 nan 8.230 nan 0.000 0.431 268 I N -0.747 119.755 120.570 -0.113 0.000 2.163 268 I HA -0.346 3.824 4.170 0.000 0.000 0.243 268 I C 2.656 178.768 176.117 -0.009 0.000 1.085 268 I CA 1.497 62.744 61.300 -0.088 0.000 1.347 268 I CB -0.426 37.547 38.000 -0.046 0.000 1.044 268 I HN 0.251 nan 8.210 nan 0.000 0.408 269 R N 0.333 120.884 120.500 0.085 0.000 2.096 269 R HA -0.114 4.226 4.340 0.000 0.000 0.235 269 R C 2.471 178.883 176.300 0.186 0.000 1.127 269 R CA 1.153 57.365 56.100 0.188 0.000 0.968 269 R CB -0.236 30.157 30.300 0.154 0.000 0.861 269 R HN 0.413 nan 8.270 nan 0.000 0.440 270 R N 0.096 120.675 120.500 0.132 0.000 2.073 270 R HA 0.009 4.349 4.340 0.000 0.000 0.229 270 R C 2.291 178.673 176.300 0.137 0.000 1.120 270 R CA 1.229 57.420 56.100 0.152 0.000 0.967 270 R CB -0.200 30.152 30.300 0.085 0.000 0.862 270 R HN 0.207 nan 8.270 nan 0.000 0.436 271 M N 0.604 120.236 119.600 0.053 0.000 2.279 271 M HA -0.111 4.369 4.480 0.000 0.000 0.264 271 M C 1.177 177.476 176.300 -0.001 0.000 1.062 271 M CA 1.363 56.673 55.300 0.017 0.000 1.099 271 M CB 0.040 32.599 32.600 -0.069 0.000 1.394 271 M HN 0.083 nan 8.290 nan 0.000 0.426 272 L N -0.864 120.315 121.223 -0.073 0.000 3.034 272 L HA 0.192 4.532 4.340 0.000 0.000 0.245 272 L C -0.045 176.967 176.870 0.237 0.000 1.295 272 L CA -0.509 54.203 54.840 -0.213 0.000 1.068 272 L CB -0.707 40.893 42.059 -0.765 0.000 1.426 272 L HN 0.126 nan 8.230 nan 0.000 0.531 273 H N 0.008 119.227 119.070 0.249 0.000 2.764 273 H HA 0.169 4.725 4.556 0.000 0.000 0.341 273 H C 1.231 176.746 175.328 0.311 0.000 1.072 273 H CA 0.531 56.733 56.048 0.257 0.000 1.444 273 H CB 1.607 31.471 29.762 0.170 0.000 1.458 273 H HN 0.310 nan 8.280 nan 0.000 0.572 274 A N 3.556 126.419 122.820 0.073 0.000 1.940 274 A HA -0.137 4.183 4.320 0.000 0.000 0.219 274 A C 1.021 178.701 177.584 0.161 0.000 1.176 274 A CA 1.459 53.560 52.037 0.107 0.000 0.631 274 A CB -0.207 18.802 19.000 0.014 0.000 0.814 274 A HN 0.786 nan 8.150 nan 0.000 0.446 275 D N -0.687 119.927 120.400 0.358 0.000 2.336 275 D HA 0.262 4.902 4.640 0.000 0.000 0.249 275 D C -1.852 174.589 176.300 0.235 0.000 1.213 275 D CA -2.167 52.004 54.000 0.286 0.000 0.870 275 D CB 1.189 42.172 40.800 0.305 0.000 1.076 275 D HN 0.013 nan 8.370 nan 0.000 0.483 276 P HA -0.111 nan 4.420 nan 0.000 0.219 276 P C 1.136 178.503 177.300 0.111 0.000 1.146 276 P CA 1.319 64.496 63.100 0.127 0.000 0.808 276 P CB 0.117 31.865 31.700 0.080 0.000 0.779 277 T N -4.310 110.292 114.554 0.081 0.000 3.088 277 T HA 0.088 4.438 4.350 0.000 0.000 0.259 277 T C 1.493 176.201 174.700 0.012 0.000 1.122 277 T CA 0.460 62.590 62.100 0.051 0.000 1.095 277 T CB -0.854 68.037 68.868 0.039 0.000 0.930 277 T HN 0.054 nan 8.240 nan 0.000 0.508 278 L N -0.302 120.906 121.223 -0.026 0.000 2.567 278 L HA 0.330 4.670 4.340 0.000 0.000 0.225 278 L C 1.261 178.065 176.870 -0.110 0.000 1.119 278 L CA -0.345 54.393 54.840 -0.170 0.000 0.871 278 L CB -0.019 41.726 42.059 -0.522 0.000 1.036 278 L HN 0.052 nan 8.230 nan 0.000 0.459 279 R N 0.858 121.381 120.500 0.038 0.000 2.643 279 R HA 0.160 4.500 4.340 0.000 0.000 0.270 279 R C -2.126 174.214 176.300 0.066 0.000 1.061 279 R CA -1.653 54.507 56.100 0.100 0.000 1.107 279 R CB -0.126 30.278 30.300 0.173 0.000 0.999 279 R HN -0.137 nan 8.270 nan 0.000 0.460 280 P HA -0.029 nan 4.420 nan 0.000 0.269 280 P C -0.514 176.822 177.300 0.059 0.000 1.215 280 P CA -0.134 62.996 63.100 0.051 0.000 0.780 280 P CB 0.713 32.445 31.700 0.054 0.000 0.898 281 S N 0.106 115.830 115.700 0.040 0.000 2.645 281 S HA 0.145 4.615 4.470 0.000 0.000 0.266 281 S C 1.354 175.957 174.600 0.006 0.000 1.258 281 S CA -0.596 57.624 58.200 0.033 0.000 0.990 281 S CB 0.101 63.306 63.200 0.009 0.000 0.967 281 S HN 0.202 nan 8.310 nan 0.000 0.556 282 V N 1.158 121.056 119.914 -0.027 0.000 2.332 282 V HA -0.157 3.963 4.120 0.000 0.000 0.248 282 V C 2.993 179.043 176.094 -0.075 0.000 1.055 282 V CA 2.117 64.363 62.300 -0.091 0.000 1.038 282 V CB -2.116 29.591 31.823 -0.193 0.000 0.651 282 V HN 1.009 nan 8.190 nan 0.000 0.450 283 A N -0.145 122.640 122.820 -0.058 0.000 1.933 283 A HA -0.245 4.075 4.320 0.000 0.000 0.218 283 A C 2.201 179.764 177.584 -0.035 0.000 1.175 283 A CA 1.949 53.956 52.037 -0.050 0.000 0.628 283 A CB -0.514 18.462 19.000 -0.040 0.000 0.814 283 A HN 0.641 nan 8.150 nan 0.000 0.444 284 E N -0.384 119.808 120.200 -0.014 0.000 2.274 284 E HA -0.033 4.317 4.350 0.000 0.000 0.194 284 E C 1.805 178.426 176.600 0.035 0.000 0.996 284 E CA 0.486 56.893 56.400 0.012 0.000 0.840 284 E CB -0.182 29.531 29.700 0.021 0.000 0.772 284 E HN 0.648 nan 8.360 nan 0.000 0.491 285 L N 0.405 121.641 121.223 0.021 0.000 2.027 285 L HA -0.192 4.148 4.340 0.000 0.000 0.206 285 L C 2.125 179.012 176.870 0.027 0.000 1.074 285 L CA 0.535 55.419 54.840 0.073 0.000 0.745 285 L CB -0.316 41.766 42.059 0.038 0.000 0.898 285 L HN 0.219 nan 8.230 nan 0.000 0.433 286 L N -0.111 121.022 121.223 -0.150 0.000 2.083 286 L HA -0.155 4.185 4.340 0.000 0.000 0.209 286 L C 2.546 179.366 176.870 -0.083 0.000 1.083 286 L CA 2.327 56.988 54.840 -0.299 0.000 0.752 286 L CB -1.858 40.057 42.059 -0.240 0.000 0.899 286 L HN 0.469 nan 8.230 nan 0.000 0.433 287 T N -4.155 110.408 114.554 0.015 0.000 3.144 287 T HA 0.023 4.373 4.350 0.000 0.000 0.249 287 T C 0.712 175.489 174.700 0.128 0.000 1.089 287 T CA -0.478 61.657 62.100 0.060 0.000 0.989 287 T CB -0.127 68.759 68.868 0.030 0.000 0.992 287 T HN 0.188 nan 8.240 nan 0.000 0.540 288 D N 1.699 122.236 120.400 0.228 0.000 2.399 288 D HA -0.003 4.637 4.640 0.000 0.000 0.241 288 D C 1.013 177.449 176.300 0.227 0.000 1.133 288 D CA -0.039 54.107 54.000 0.243 0.000 0.890 288 D CB 1.090 42.083 40.800 0.322 0.000 1.201 288 D HN 0.349 nan 8.370 nan 0.000 0.432 289 E N 2.490 122.778 120.200 0.146 0.000 2.171 289 E HA -0.246 4.104 4.350 0.000 0.000 0.197 289 E C 1.691 178.341 176.600 0.083 0.000 0.997 289 E CA 0.848 57.308 56.400 0.100 0.000 0.810 289 E CB -0.138 29.608 29.700 0.076 0.000 0.738 289 E HN 0.571 nan 8.360 nan 0.000 0.467 290 F N -0.128 119.771 119.950 -0.085 0.000 2.202 290 F HA -0.182 4.345 4.527 0.000 0.000 0.301 290 F C 1.323 176.908 175.800 -0.360 0.000 1.082 290 F CA 1.390 59.229 58.000 -0.269 0.000 1.313 290 F CB -0.148 38.588 39.000 -0.439 0.000 1.024 290 F HN 0.019 nan 8.300 nan 0.000 0.495 291 F N -0.523 119.373 119.950 -0.090 0.000 2.698 291 F HA 0.052 4.579 4.527 -0.000 0.000 0.295 291 F C 2.473 178.187 175.800 -0.144 0.000 1.124 291 F CA 1.094 58.983 58.000 -0.186 0.000 1.426 291 F CB -0.812 38.156 39.000 -0.054 0.000 1.120 291 F HN 0.023 nan 8.300 nan 0.000 0.583 292 T N -3.930 110.661 114.554 0.062 0.000 3.015 292 T HA 0.030 4.380 4.350 0.000 0.000 0.250 292 T C 1.978 176.677 174.700 -0.001 0.000 1.057 292 T CA 0.752 62.876 62.100 0.039 0.000 1.066 292 T CB -0.392 68.511 68.868 0.058 0.000 0.959 292 T HN 0.194 nan 8.240 nan 0.000 0.488 293 S N 1.572 117.254 115.700 -0.030 0.000 2.370 293 S HA 0.426 4.896 4.470 0.000 0.000 0.214 293 S C 1.557 176.134 174.600 -0.038 0.000 1.033 293 S CA 0.228 58.413 58.200 -0.025 0.000 0.941 293 S CB -1.192 61.999 63.200 -0.015 0.000 0.886 293 S HN 0.681 nan 8.310 nan 0.000 0.521 294 G N 0.465 109.211 108.800 -0.091 0.000 2.653 294 G HA2 0.356 4.316 3.960 0.000 0.000 0.265 294 G HA3 0.356 4.316 3.960 0.000 0.000 0.265 294 G C -0.740 174.140 174.900 -0.034 0.000 1.237 294 G CA -0.609 44.450 45.100 -0.069 0.000 0.946 294 G HN 0.502 nan 8.290 nan 0.000 0.522 295 Y N 0.495 120.733 120.300 -0.104 0.000 2.544 295 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 295 Y C 0.243 176.086 175.900 -0.095 0.000 1.136 295 Y CA -0.607 57.445 58.100 -0.081 0.000 1.417 295 Y CB 0.358 38.780 38.460 -0.063 0.000 1.229 295 Y HN 0.532 nan 8.280 nan 0.000 0.532 296 A N 9.582 132.034 122.820 -0.613 0.000 2.409 296 A HA 0.514 4.834 4.320 0.000 0.000 0.300 296 A C -2.717 174.468 177.584 -0.665 0.000 1.273 296 A CA -1.620 50.084 52.037 -0.554 0.000 0.774 296 A CB 0.049 18.911 19.000 -0.230 0.000 1.144 296 A HN 0.637 nan 8.150 nan 0.000 0.472 297 P HA 0.271 nan 4.420 nan 0.000 0.275 297 P C 0.489 177.708 177.300 -0.135 0.000 1.228 297 P CA -0.290 62.536 63.100 -0.456 0.000 0.786 297 P CB 0.910 32.388 31.700 -0.370 0.000 0.927 298 M N 0.118 119.690 119.600 -0.047 0.000 2.486 298 M HA 0.080 4.560 4.480 0.000 0.000 0.264 298 M C 0.783 177.147 176.300 0.108 0.000 1.125 298 M CA 1.119 56.459 55.300 0.066 0.000 1.144 298 M CB 0.065 32.689 32.600 0.041 0.000 1.353 298 M HN 0.239 nan 8.290 nan 0.000 0.466 299 R N 0.163 120.628 120.500 -0.058 0.000 2.803 299 R HA 0.714 5.054 4.340 0.000 0.000 0.276 299 R C -1.483 174.575 176.300 -0.403 0.000 0.978 299 R CA -0.271 55.739 56.100 -0.150 0.000 0.939 299 R CB 1.640 31.906 30.300 -0.056 0.000 1.179 299 R HN 0.064 nan 8.270 nan 0.000 0.472 300 L N 3.623 124.535 121.223 -0.518 0.000 2.386 300 L HA 0.606 4.946 4.340 0.000 0.000 0.271 300 L C -2.111 174.640 176.870 -0.198 0.000 0.993 300 L CA -2.040 52.523 54.840 -0.461 0.000 0.819 300 L CB 2.457 44.051 42.059 -0.774 0.000 1.294 300 L HN 0.479 nan 8.230 nan 0.000 0.414 301 P HA 0.100 nan 4.420 nan 0.000 0.274 301 P C 0.594 177.888 177.300 -0.009 0.000 1.237 301 P CA -0.350 62.723 63.100 -0.045 0.000 0.793 301 P CB 0.751 32.432 31.700 -0.032 0.000 0.977 302 T N -3.035 111.528 114.554 0.014 0.000 3.051 302 T HA -0.116 4.234 4.350 0.000 0.000 0.269 302 T C 1.569 176.291 174.700 0.037 0.000 1.127 302 T CA 1.196 63.319 62.100 0.039 0.000 1.107 302 T CB -1.089 67.801 68.868 0.038 0.000 0.898 302 T HN 0.461 nan 8.240 nan 0.000 0.517 303 S N 0.390 116.104 115.700 0.023 0.000 2.442 303 S HA -0.110 4.360 4.470 0.000 0.000 0.236 303 S C 2.090 176.710 174.600 0.033 0.000 1.007 303 S CA 0.653 58.866 58.200 0.021 0.000 0.965 303 S CB -1.385 61.821 63.200 0.010 0.000 0.773 303 S HN 0.659 nan 8.310 nan 0.000 0.504 304 C N 1.443 120.771 119.300 0.048 0.000 2.419 304 C HA 0.146 4.606 4.460 0.000 0.000 0.283 304 C C 2.484 177.534 174.990 0.101 0.000 1.373 304 C CA 0.302 59.371 59.018 0.084 0.000 1.781 304 C CB -1.728 26.085 27.740 0.121 0.000 1.886 304 C HN 0.617 nan 8.230 nan 0.000 0.520 305 L N 0.855 122.127 121.223 0.082 0.000 2.191 305 L HA -0.129 4.211 4.340 0.000 0.000 0.212 305 L C 2.596 179.486 176.870 0.034 0.000 1.103 305 L CA 2.115 56.989 54.840 0.058 0.000 0.769 305 L CB -0.622 41.466 42.059 0.050 0.000 0.908 305 L HN 0.591 nan 8.230 nan 0.000 0.438 306 T N -4.478 110.094 114.554 0.030 0.000 3.058 306 T HA 0.237 4.587 4.350 0.000 0.000 0.247 306 T C 0.347 175.055 174.700 0.012 0.000 0.987 306 T CA 0.367 62.476 62.100 0.015 0.000 1.062 306 T CB 0.093 68.968 68.868 0.012 0.000 1.048 306 T HN 0.040 nan 8.240 nan 0.000 0.468 307 V N -0.335 119.589 119.914 0.018 0.000 2.962 307 V HA 0.780 4.900 4.120 0.000 0.000 0.313 307 V C -3.204 172.903 176.094 0.021 0.000 1.099 307 V CA -3.055 59.253 62.300 0.013 0.000 0.971 307 V CB 2.128 33.955 31.823 0.006 0.000 1.028 307 V HN 0.034 nan 8.190 nan 0.000 0.430 308 P HA 0.271 nan 4.420 nan 0.000 0.268 308 P C -2.651 174.657 177.300 0.014 0.000 1.205 308 P CA -0.900 62.214 63.100 0.022 0.000 0.771 308 P CB -0.264 31.446 31.700 0.015 0.000 0.858 309 P HA 0.094 nan 4.420 nan 0.000 0.271 309 P C -0.806 176.494 177.300 0.001 0.000 1.226 309 P CA -0.151 62.950 63.100 0.003 0.000 0.765 309 P CB 0.955 32.654 31.700 -0.003 0.000 0.835 310 R N 0.000 120.496 120.500 -0.007 0.000 2.786 310 R HA 0.000 4.340 4.340 0.000 0.000 0.208 310 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 310 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535