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 1v59_1_A DATA FIRST_RESID 1 DATA SEQUENCE TINKSHDVVI IGGGPAGYVA AIKAAQLGFN TACVEKRGKL GGTcLNVGcI DATA SEQUENCE PSKALLNNSH LFHQMHTEAQ KRGIDVNGDI KINVANFQKA KDDAVKQLTG DATA SEQUENCE GIELLFKKNK VTYYKGNGSF EDETKIRVTP VDGLEGTVKE DHILDVKNII DATA SEQUENCE VATGSEVTPF PGIEIDEEKI VSSTGALSLK EIPKRLTIIG GGIIGLEMGS DATA SEQUENCE VYSRLGSKVT VVEFQPQIGA SMDGEVAKAT QKFLKKQGLD FKLSTKVISA DATA SEQUENCE KRNDDKNVVE IVVEDTKTNK QENLEAEVLL VAVGRRPYIA GLGAEKIGLE DATA SEQUENCE VDKRGRLVID DQFNSKFPHI KVVGDVTFGP MLAHKAEEEG IAAVEMLKTG DATA SEQUENCE HGHVNYNNIP SVMYSHPEVA WVGKTEEQLK EAGIDYKIGK FPFAANSRAK DATA SEQUENCE TNQDTEGFVK ILIDSKTERI LGAHIIGPNA GEMIAEAGLA LEYGASAEDV DATA SEQUENCE ARVCHAHPTL SEAFKEANMA AYDKAIHC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.624 174.700 -0.127 0.000 1.109 1 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 1 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 2 I N 3.102 123.533 120.570 -0.231 0.000 2.499 2 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 2 I C 0.037 176.033 176.117 -0.201 0.000 0.992 2 I CA -0.703 60.421 61.300 -0.294 0.000 1.297 2 I CB 1.298 38.919 38.000 -0.632 0.000 1.410 2 I HN 0.515 nan 8.210 nan 0.000 0.507 3 N N 5.158 123.781 118.700 -0.127 0.000 2.269 3 N HA 0.514 5.254 4.740 -0.000 0.000 0.304 3 N C -1.254 174.221 175.510 -0.059 0.000 1.072 3 N CA -0.828 52.175 53.050 -0.078 0.000 0.802 3 N CB 1.667 40.116 38.487 -0.065 0.000 1.348 3 N HN 0.338 nan 8.380 nan 0.000 0.484 4 K N 0.388 120.753 120.400 -0.059 0.000 2.532 4 K HA 0.562 4.882 4.320 -0.000 0.000 0.265 4 K C -1.226 175.259 176.600 -0.193 0.000 0.948 4 K CA -0.693 55.528 56.287 -0.111 0.000 0.842 4 K CB 2.140 34.617 32.500 -0.039 0.000 1.392 4 K HN 0.428 nan 8.250 nan 0.000 0.436 5 S N 0.748 116.269 115.700 -0.298 0.000 2.482 5 S HA 0.588 5.058 4.470 -0.000 0.000 0.303 5 S C -1.207 173.163 174.600 -0.382 0.000 1.091 5 S CA -0.665 57.395 58.200 -0.234 0.000 1.057 5 S CB 0.926 64.057 63.200 -0.116 0.000 1.031 5 S HN 0.517 nan 8.310 nan 0.000 0.485 6 H N 0.172 119.263 119.070 0.035 0.000 2.930 6 H HA 0.286 4.841 4.556 -0.000 0.000 0.371 6 H C -0.204 175.140 175.328 0.026 0.000 1.169 6 H CA -0.867 55.206 56.048 0.042 0.000 1.157 6 H CB 1.396 31.191 29.762 0.055 0.000 1.789 6 H HN 0.394 nan 8.280 nan 0.000 0.547 7 D N 0.818 121.332 120.400 0.189 0.000 2.097 7 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 7 D C 0.553 176.853 176.300 0.000 0.000 0.984 7 D CA 1.402 55.475 54.000 0.122 0.000 0.826 7 D CB 0.376 41.328 40.800 0.253 0.000 0.973 7 D HN 0.224 nan 8.370 nan 0.000 0.460 8 V N -1.762 118.137 119.914 -0.025 0.000 2.686 8 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 8 V C -0.597 175.453 176.094 -0.073 0.000 1.065 8 V CA -0.962 61.268 62.300 -0.115 0.000 0.894 8 V CB 2.524 34.188 31.823 -0.265 0.000 1.004 8 V HN -0.230 nan 8.190 nan 0.000 0.424 9 V N 5.856 125.735 119.914 -0.059 0.000 2.487 9 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 9 V C -0.257 175.798 176.094 -0.066 0.000 1.028 9 V CA -0.351 61.915 62.300 -0.057 0.000 0.860 9 V CB 1.652 33.459 31.823 -0.027 0.000 0.991 9 V HN 0.859 nan 8.190 nan 0.000 0.427 10 I N 5.532 126.068 120.570 -0.057 0.000 2.354 10 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 10 I C -0.548 175.561 176.117 -0.013 0.000 0.989 10 I CA -0.502 60.775 61.300 -0.038 0.000 1.188 10 I CB 1.674 39.656 38.000 -0.030 0.000 1.342 10 I HN 0.349 nan 8.210 nan 0.000 0.457 11 I N 5.786 126.341 120.570 -0.025 0.000 2.291 11 I HA 0.544 4.714 4.170 -0.000 0.000 0.290 11 I C 0.613 176.749 176.117 0.032 0.000 1.050 11 I CA -0.147 61.146 61.300 -0.011 0.000 1.245 11 I CB -0.070 37.894 38.000 -0.060 0.000 1.405 11 I HN 0.818 nan 8.210 nan 0.000 0.478 12 G N 3.890 112.728 108.800 0.063 0.000 3.014 12 G HA2 0.088 4.048 3.960 -0.000 0.000 0.683 12 G HA3 0.088 4.048 3.960 -0.000 0.000 0.683 12 G C 0.036 174.992 174.900 0.092 0.000 1.271 12 G CA -0.516 44.629 45.100 0.074 0.000 0.843 12 G HN 0.889 nan 8.290 nan 0.000 0.612 13 G N 0.381 109.240 108.800 0.098 0.000 3.707 13 G HA2 0.649 4.609 3.960 -0.000 0.000 0.286 13 G HA3 0.649 4.609 3.960 -0.000 0.000 0.286 13 G C 0.906 175.900 174.900 0.156 0.000 1.112 13 G CA 1.000 46.171 45.100 0.119 0.000 0.861 13 G HN 1.286 nan 8.290 nan 0.000 0.534 14 G N 0.475 109.346 108.800 0.119 0.000 2.535 14 G HA2 0.420 4.380 3.960 -0.000 0.000 0.282 14 G HA3 0.420 4.380 3.960 -0.000 0.000 0.282 14 G C -0.967 173.999 174.900 0.109 0.000 1.350 14 G CA -0.904 44.270 45.100 0.123 0.000 1.039 14 G HN -0.040 nan 8.290 nan 0.000 0.509 15 P HA -0.215 nan 4.420 nan 0.000 0.217 15 P C 2.075 179.147 177.300 -0.380 0.000 1.158 15 P CA 2.673 65.627 63.100 -0.243 0.000 0.887 15 P CB 0.114 31.754 31.700 -0.100 0.000 0.792 16 A N -0.741 121.958 122.820 -0.202 0.000 1.873 16 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 16 A C 2.487 179.963 177.584 -0.181 0.000 1.186 16 A CA 2.019 53.941 52.037 -0.192 0.000 0.616 16 A CB -1.770 17.152 19.000 -0.131 0.000 0.823 16 A HN 0.282 nan 8.150 nan 0.000 0.442 17 G N -0.756 107.984 108.800 -0.101 0.000 2.414 17 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 17 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 17 G C 1.550 176.475 174.900 0.041 0.000 1.188 17 G CA 1.293 46.378 45.100 -0.025 0.000 0.783 17 G HN 0.797 nan 8.290 nan 0.000 0.537 18 Y N 0.763 121.090 120.300 0.044 0.000 2.352 18 Y HA 0.109 4.659 4.550 0.000 0.000 0.292 18 Y C 2.287 178.268 175.900 0.135 0.000 1.136 18 Y CA 0.848 59.030 58.100 0.137 0.000 1.227 18 Y CB -0.684 37.718 38.460 -0.097 0.000 0.991 18 Y HN 0.015 nan 8.280 nan 0.000 0.545 19 V N 1.060 120.686 119.914 -0.480 0.000 2.591 19 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 19 V C 2.790 178.820 176.094 -0.107 0.000 1.053 19 V CA 1.427 63.533 62.300 -0.324 0.000 1.068 19 V CB -1.153 30.395 31.823 -0.459 0.000 0.689 19 V HN 0.630 nan 8.190 nan 0.000 0.462 20 A N 0.147 122.901 122.820 -0.109 0.000 1.898 20 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 20 A C 2.437 180.006 177.584 -0.026 0.000 1.181 20 A CA 1.922 53.914 52.037 -0.076 0.000 0.620 20 A CB -0.727 18.214 19.000 -0.098 0.000 0.819 20 A HN 0.531 nan 8.150 nan 0.000 0.442 21 A N 0.228 123.054 122.820 0.010 0.000 1.865 21 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 21 A C 2.134 179.708 177.584 -0.016 0.000 1.191 21 A CA 1.642 53.654 52.037 -0.041 0.000 0.623 21 A CB -0.724 18.217 19.000 -0.098 0.000 0.826 21 A HN 0.495 nan 8.150 nan 0.000 0.444 22 I N -0.734 119.903 120.570 0.111 0.000 2.163 22 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 22 I C 2.585 178.739 176.117 0.062 0.000 1.085 22 I CA 2.007 63.378 61.300 0.117 0.000 1.347 22 I CB -0.270 37.848 38.000 0.196 0.000 1.044 22 I HN 0.291 nan 8.210 nan 0.000 0.408 23 K N 1.550 121.979 120.400 0.047 0.000 2.026 23 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 23 K C 2.080 178.733 176.600 0.089 0.000 1.048 23 K CA 1.805 58.120 56.287 0.046 0.000 0.929 23 K CB -0.530 31.982 32.500 0.020 0.000 0.713 23 K HN 0.269 nan 8.250 nan 0.000 0.439 24 A N 0.609 123.488 122.820 0.099 0.000 1.908 24 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 24 A C 2.395 180.117 177.584 0.230 0.000 1.181 24 A CA 2.372 54.547 52.037 0.230 0.000 0.627 24 A CB -1.217 17.831 19.000 0.081 0.000 0.818 24 A HN 0.448 nan 8.150 nan 0.000 0.445 25 A N -0.712 122.163 122.820 0.091 0.000 1.877 25 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 25 A C 2.122 179.726 177.584 0.035 0.000 1.186 25 A CA 1.704 53.770 52.037 0.048 0.000 0.620 25 A CB -0.684 18.309 19.000 -0.012 0.000 0.822 25 A HN 0.665 nan 8.150 nan 0.000 0.443 26 Q N -0.448 119.373 119.800 0.035 0.000 2.135 26 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 26 Q C 1.405 177.400 176.000 -0.008 0.000 0.981 26 Q CA 1.094 56.907 55.803 0.016 0.000 0.856 26 Q CB -0.333 28.419 28.738 0.023 0.000 0.902 26 Q HN 0.653 nan 8.270 nan 0.000 0.425 27 L N -0.049 121.176 121.223 0.003 0.000 2.660 27 L HA 0.120 4.460 4.340 -0.000 0.000 0.238 27 L C 0.912 177.619 176.870 -0.271 0.000 1.161 27 L CA 0.305 55.094 54.840 -0.085 0.000 0.937 27 L CB -0.478 41.578 42.059 -0.005 0.000 1.122 27 L HN 0.404 nan 8.230 nan 0.000 0.435 28 G N -0.482 108.216 108.800 -0.169 0.000 2.143 28 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 28 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 28 G C -0.006 174.763 174.900 -0.219 0.000 0.991 28 G CA -0.327 44.653 45.100 -0.199 0.000 0.689 28 G HN 0.193 nan 8.290 nan 0.000 0.522 29 F N 0.761 120.710 119.950 -0.001 0.000 2.385 29 F HA 0.387 4.914 4.527 0.001 0.000 0.336 29 F C 0.890 176.690 175.800 -0.000 0.000 1.100 29 F CA -1.184 56.818 58.000 0.003 0.000 1.116 29 F CB 1.020 40.020 39.000 -0.000 0.000 1.166 29 F HN 0.130 nan 8.300 nan 0.000 0.511 30 N N 1.605 120.456 118.700 0.252 0.000 2.399 30 N HA 0.138 4.878 4.740 -0.000 0.000 0.259 30 N C -1.107 174.478 175.510 0.125 0.000 1.160 30 N CA -0.077 53.075 53.050 0.170 0.000 0.946 30 N CB 0.281 38.887 38.487 0.198 0.000 1.156 30 N HN 0.569 nan 8.380 nan 0.000 0.489 31 T N 2.029 116.587 114.554 0.007 0.000 2.855 31 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 31 T C -0.618 173.884 174.700 -0.329 0.000 1.007 31 T CA -0.631 61.391 62.100 -0.129 0.000 1.009 31 T CB 1.731 70.532 68.868 -0.111 0.000 0.983 31 T HN 0.582 nan 8.240 nan 0.000 0.455 32 A N 0.960 123.553 122.820 -0.379 0.000 2.449 32 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 32 A C -0.779 176.701 177.584 -0.174 0.000 1.048 32 A CA -0.748 51.051 52.037 -0.396 0.000 0.708 32 A CB 1.333 19.985 19.000 -0.579 0.000 1.274 32 A HN 0.988 nan 8.150 nan 0.000 0.410 33 C N 2.275 121.522 119.300 -0.088 0.000 2.441 33 C HA 0.766 5.226 4.460 -0.000 0.000 0.318 33 C C -0.896 174.234 174.990 0.233 0.000 1.222 33 C CA -0.242 58.806 59.018 0.050 0.000 1.474 33 C CB 0.457 28.227 27.740 0.050 0.000 2.125 33 C HN 0.773 nan 8.230 nan 0.000 0.479 34 V N 5.290 125.318 119.914 0.189 0.000 2.384 34 V HA 0.627 4.747 4.120 -0.000 0.000 0.287 34 V C -0.426 175.781 176.094 0.188 0.000 1.020 34 V CA -0.093 62.329 62.300 0.203 0.000 0.850 34 V CB 1.384 33.255 31.823 0.080 0.000 0.987 34 V HN 0.879 nan 8.190 nan 0.000 0.436 35 E N 3.852 124.204 120.200 0.253 0.000 2.275 35 E HA 0.435 4.785 4.350 -0.000 0.000 0.270 35 E C 0.319 177.012 176.600 0.155 0.000 0.882 35 E CA -0.704 55.820 56.400 0.207 0.000 0.758 35 E CB 1.953 31.810 29.700 0.262 0.000 1.195 35 E HN 0.620 nan 8.360 nan 0.000 0.419 36 K N 4.200 124.656 120.400 0.094 0.000 2.352 36 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 36 K C 1.521 178.145 176.600 0.041 0.000 1.038 36 K CA 0.346 56.668 56.287 0.059 0.000 1.023 36 K CB 0.237 32.769 32.500 0.053 0.000 0.840 36 K HN 0.417 nan 8.250 nan 0.000 0.519 37 R N 0.725 121.248 120.500 0.039 0.000 2.148 37 R HA 0.066 4.406 4.340 -0.000 0.000 0.223 37 R C 1.179 177.492 176.300 0.021 0.000 1.088 37 R CA 1.505 57.614 56.100 0.015 0.000 0.985 37 R CB -0.196 30.101 30.300 -0.007 0.000 0.880 37 R HN 0.328 nan 8.270 nan 0.000 0.451 38 G N -0.198 108.633 108.800 0.050 0.000 2.211 38 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.201 38 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.201 38 G C -0.421 174.518 174.900 0.065 0.000 0.997 38 G CA -0.036 45.091 45.100 0.045 0.000 0.652 38 G HN 0.240 nan 8.290 nan 0.000 0.500 39 K N -0.165 120.267 120.400 0.053 0.000 2.532 39 K HA 0.658 4.978 4.320 -0.000 0.000 0.265 39 K C -0.132 176.435 176.600 -0.054 0.000 0.948 39 K CA -0.681 55.607 56.287 0.001 0.000 0.842 39 K CB 2.148 34.622 32.500 -0.044 0.000 1.392 39 K HN 0.155 nan 8.250 nan 0.000 0.436 40 L N -0.270 120.837 121.223 -0.193 0.000 2.469 40 L HA 0.467 4.807 4.340 -0.000 0.000 0.253 40 L C 1.371 178.072 176.870 -0.281 0.000 1.143 40 L CA 0.515 55.161 54.840 -0.323 0.000 0.804 40 L CB 0.669 42.321 42.059 -0.679 0.000 1.214 40 L HN 1.004 nan 8.230 nan 0.000 0.476 41 G N -0.590 108.066 108.800 -0.241 0.000 2.195 41 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.224 41 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.224 41 G C 0.703 175.609 174.900 0.010 0.000 0.990 41 G CA 0.071 45.103 45.100 -0.114 0.000 0.639 41 G HN 1.380 nan 8.290 nan 0.000 0.514 42 G N -0.510 108.288 108.800 -0.005 0.000 2.614 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.303 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.303 42 G C 1.205 176.095 174.900 -0.017 0.000 1.270 42 G CA 1.915 47.015 45.100 -0.001 0.000 0.988 42 G HN 1.344 nan 8.290 nan 0.000 0.551 43 T N -0.349 114.196 114.554 -0.015 0.000 2.674 43 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 43 T C 2.421 177.114 174.700 -0.012 0.000 1.039 43 T CA 2.367 64.455 62.100 -0.020 0.000 1.150 43 T CB -0.750 68.110 68.868 -0.014 0.000 0.864 43 T HN 0.864 nan 8.240 nan 0.000 0.427 44 c N 1.207 119.807 118.600 -0.001 0.000 2.367 44 c HA -0.099 4.471 4.570 -0.000 0.000 0.276 44 c C 2.587 176.665 174.090 -0.019 0.000 1.195 44 c CA 1.064 57.392 56.329 -0.002 0.000 1.756 44 c CB -1.320 41.200 42.510 0.016 0.000 2.046 44 c HN 0.502 nan 8.230 nan 0.000 0.453 45 L N 1.561 122.770 121.223 -0.023 0.000 2.109 45 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 45 L C 2.128 178.962 176.870 -0.059 0.000 1.086 45 L CA 2.001 56.810 54.840 -0.052 0.000 0.760 45 L CB -1.082 40.929 42.059 -0.079 0.000 0.910 45 L HN 0.449 nan 8.230 nan 0.000 0.437 46 N N -0.788 117.881 118.700 -0.052 0.000 2.368 46 N HA 0.030 4.770 4.740 -0.000 0.000 0.176 46 N C 0.919 176.405 175.510 -0.040 0.000 1.021 46 N CA 1.471 54.491 53.050 -0.050 0.000 0.888 46 N CB 0.735 39.192 38.487 -0.049 0.000 0.995 46 N HN 0.393 nan 8.380 nan 0.000 0.437 47 V N -3.715 116.179 119.914 -0.032 0.000 3.187 47 V HA 0.637 4.757 4.120 -0.000 0.000 0.402 47 V C 0.364 176.451 176.094 -0.011 0.000 1.457 47 V CA -0.185 62.102 62.300 -0.022 0.000 1.409 47 V CB 0.544 32.355 31.823 -0.020 0.000 1.218 47 V HN 0.116 nan 8.190 nan 0.000 0.595 48 G N -0.194 108.597 108.800 -0.015 0.000 3.190 48 G HA2 0.205 4.165 3.960 -0.000 0.000 0.191 48 G HA3 0.205 4.165 3.960 -0.000 0.000 0.191 48 G C 0.960 175.854 174.900 -0.011 0.000 1.523 48 G CA 0.734 45.833 45.100 -0.002 0.000 0.842 48 G HN 0.270 nan 8.290 nan 0.000 0.782 49 c N 1.280 119.871 118.600 -0.015 0.000 2.336 49 c HA -0.113 4.457 4.570 -0.000 0.000 0.275 49 c C 2.814 176.853 174.090 -0.085 0.000 1.175 49 c CA 0.929 57.231 56.329 -0.045 0.000 1.771 49 c CB -1.328 41.153 42.510 -0.048 0.000 2.030 49 c HN 0.436 nan 8.230 nan 0.000 0.442 50 I N 2.019 122.542 120.570 -0.079 0.000 2.099 50 I HA -0.119 4.051 4.170 -0.000 0.000 0.239 50 I C -0.105 175.958 176.117 -0.091 0.000 1.066 50 I CA 1.812 63.056 61.300 -0.092 0.000 1.324 50 I CB -3.030 34.922 38.000 -0.081 0.000 1.037 50 I HN 0.195 nan 8.210 nan 0.000 0.401 51 P HA -0.128 nan 4.420 nan 0.000 0.216 51 P C 2.088 179.341 177.300 -0.077 0.000 1.153 51 P CA 2.349 65.400 63.100 -0.081 0.000 0.858 51 P CB -0.125 31.540 31.700 -0.058 0.000 0.789 52 S N -0.754 114.918 115.700 -0.047 0.000 2.356 52 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 52 S C 1.940 176.518 174.600 -0.037 0.000 1.032 52 S CA 1.246 59.434 58.200 -0.020 0.000 1.005 52 S CB -1.043 62.168 63.200 0.018 0.000 0.867 52 S HN -0.058 nan 8.310 nan 0.000 0.449 53 K N 2.211 122.562 120.400 -0.082 0.000 2.147 53 K HA 0.238 4.558 4.320 -0.000 0.000 0.205 53 K C 2.282 178.838 176.600 -0.073 0.000 1.049 53 K CA 1.278 57.501 56.287 -0.107 0.000 0.936 53 K CB -1.188 31.183 32.500 -0.215 0.000 0.722 53 K HN 0.500 nan 8.250 nan 0.000 0.446 54 A N 0.141 122.902 122.820 -0.097 0.000 1.873 54 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 54 A C 2.000 179.505 177.584 -0.132 0.000 1.186 54 A CA 1.301 53.269 52.037 -0.116 0.000 0.616 54 A CB -0.600 18.306 19.000 -0.156 0.000 0.823 54 A HN 0.173 nan 8.150 nan 0.000 0.442 55 L N -0.445 120.680 121.223 -0.165 0.000 2.083 55 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 55 L C 2.490 179.407 176.870 0.078 0.000 1.083 55 L CA 1.359 56.116 54.840 -0.139 0.000 0.752 55 L CB -0.724 41.270 42.059 -0.108 0.000 0.899 55 L HN 0.363 nan 8.230 nan 0.000 0.433 56 L N -0.867 120.386 121.223 0.051 0.000 2.046 56 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 56 L C 2.448 179.405 176.870 0.145 0.000 1.077 56 L CA 1.499 56.398 54.840 0.098 0.000 0.747 56 L CB -0.560 41.555 42.059 0.093 0.000 0.896 56 L HN 0.466 nan 8.230 nan 0.000 0.432 57 N N -0.013 118.754 118.700 0.112 0.000 2.106 57 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 57 N C 1.541 177.162 175.510 0.185 0.000 1.029 57 N CA 1.352 54.489 53.050 0.146 0.000 0.848 57 N CB 0.050 38.583 38.487 0.077 0.000 1.007 57 N HN 0.349 nan 8.380 nan 0.000 0.423 58 N N 0.674 119.480 118.700 0.178 0.000 2.188 58 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 58 N C 1.921 177.625 175.510 0.323 0.000 1.018 58 N CA 1.367 54.571 53.050 0.256 0.000 0.858 58 N CB -0.475 38.191 38.487 0.298 0.000 0.989 58 N HN 0.385 nan 8.380 nan 0.000 0.426 59 S N 0.039 115.942 115.700 0.338 0.000 2.406 59 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 59 S C 1.894 176.671 174.600 0.295 0.000 1.020 59 S CA 0.877 59.207 58.200 0.218 0.000 0.965 59 S CB -0.462 62.800 63.200 0.104 0.000 0.798 59 S HN 0.389 nan 8.310 nan 0.000 0.488 60 H N 1.839 121.003 119.070 0.156 0.000 2.321 60 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 60 H C 1.942 177.351 175.328 0.135 0.000 1.087 60 H CA 1.746 57.865 56.048 0.119 0.000 1.319 60 H CB -0.751 29.040 29.762 0.048 0.000 1.379 60 H HN 0.381 nan 8.280 nan 0.000 0.501 61 L N -0.351 120.878 121.223 0.009 0.000 2.017 61 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 61 L C 2.310 179.197 176.870 0.028 0.000 1.073 61 L CA 1.935 56.733 54.840 -0.071 0.000 0.745 61 L CB -1.234 40.838 42.059 0.022 0.000 0.894 61 L HN 0.355 nan 8.230 nan 0.000 0.432 62 F N -0.331 119.624 119.950 0.010 0.000 2.126 62 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 62 F C 2.601 178.458 175.800 0.096 0.000 1.096 62 F CA 2.117 60.141 58.000 0.040 0.000 1.255 62 F CB -0.391 38.625 39.000 0.026 0.000 0.997 62 F HN 0.438 nan 8.300 nan 0.000 0.479 63 H N -0.020 119.101 119.070 0.085 0.000 2.353 63 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 63 H C 2.208 177.478 175.328 -0.096 0.000 1.090 63 H CA 2.335 58.381 56.048 -0.003 0.000 1.327 63 H CB -0.328 29.500 29.762 0.110 0.000 1.383 63 H HN 0.419 nan 8.280 nan 0.000 0.508 64 Q N -0.440 119.235 119.800 -0.208 0.000 2.084 64 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 64 Q C 2.303 178.149 176.000 -0.257 0.000 0.978 64 Q CA 1.691 57.325 55.803 -0.281 0.000 0.844 64 Q CB -0.013 28.537 28.738 -0.314 0.000 0.898 64 Q HN 0.576 nan 8.270 nan 0.000 0.426 65 M N -0.741 118.710 119.600 -0.248 0.000 2.374 65 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 65 M C 1.748 177.845 176.300 -0.339 0.000 1.067 65 M CA 1.008 56.149 55.300 -0.265 0.000 1.103 65 M CB -0.110 32.333 32.600 -0.262 0.000 1.402 65 M HN 0.229 nan 8.290 nan 0.000 0.444 66 H N -0.607 118.217 119.070 -0.411 0.000 2.431 66 H HA 0.045 4.600 4.556 -0.000 0.000 0.295 66 H C 2.229 177.373 175.328 -0.307 0.000 1.038 66 H CA 2.112 57.925 56.048 -0.391 0.000 1.360 66 H CB 0.349 29.803 29.762 -0.513 0.000 1.433 66 H HN 0.427 nan 8.280 nan 0.000 0.536 67 T N -3.127 111.280 114.554 -0.244 0.000 2.955 67 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 67 T C 1.383 175.979 174.700 -0.173 0.000 1.002 67 T CA -0.103 61.862 62.100 -0.225 0.000 0.970 67 T CB 0.432 69.094 68.868 -0.343 0.000 1.091 67 T HN 0.171 nan 8.240 nan 0.000 0.495 68 E N 0.752 120.838 120.200 -0.190 0.000 2.473 68 E HA 0.461 4.811 4.350 -0.000 0.000 0.204 68 E C 2.194 178.732 176.600 -0.102 0.000 0.994 68 E CA 0.325 56.651 56.400 -0.122 0.000 0.945 68 E CB 0.265 29.894 29.700 -0.118 0.000 0.990 68 E HN 0.566 nan 8.360 nan 0.000 0.493 69 A N 1.745 124.493 122.820 -0.121 0.000 1.845 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 69 A C 2.222 179.762 177.584 -0.075 0.000 1.195 69 A CA 1.365 53.341 52.037 -0.102 0.000 0.616 69 A CB -0.439 18.487 19.000 -0.123 0.000 0.832 69 A HN 0.123 nan 8.150 nan 0.000 0.443 70 Q N 0.370 120.127 119.800 -0.072 0.000 2.062 70 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 70 Q C 2.240 178.217 176.000 -0.038 0.000 0.996 70 Q CA 3.121 58.893 55.803 -0.052 0.000 0.859 70 Q CB -0.383 28.326 28.738 -0.049 0.000 0.920 70 Q HN 0.688 nan 8.270 nan 0.000 0.415 71 K N -0.086 120.292 120.400 -0.035 0.000 2.519 71 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 71 K C 1.611 178.199 176.600 -0.020 0.000 1.041 71 K CA 0.995 57.269 56.287 -0.022 0.000 0.954 71 K CB -0.482 32.008 32.500 -0.016 0.000 0.774 71 K HN 0.369 nan 8.250 nan 0.000 0.480 72 R N -0.398 120.085 120.500 -0.029 0.000 2.393 72 R HA 0.224 4.564 4.340 -0.000 0.000 0.244 72 R C 0.998 177.284 176.300 -0.025 0.000 0.920 72 R CA 0.450 56.535 56.100 -0.025 0.000 1.076 72 R CB 0.541 30.821 30.300 -0.033 0.000 1.119 72 R HN 0.609 nan 8.270 nan 0.000 0.524 73 G N 1.751 110.536 108.800 -0.026 0.000 2.132 73 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 73 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 73 G C 0.041 174.923 174.900 -0.030 0.000 0.989 73 G CA -0.269 44.816 45.100 -0.024 0.000 0.676 73 G HN 0.248 nan 8.290 nan 0.000 0.522 74 I N 1.268 121.815 120.570 -0.040 0.000 2.354 74 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 74 I C -0.892 175.192 176.117 -0.055 0.000 1.007 74 I CA -0.892 60.379 61.300 -0.047 0.000 1.167 74 I CB 1.415 39.381 38.000 -0.057 0.000 1.320 74 I HN -0.126 nan 8.210 nan 0.000 0.458 75 D N 6.747 127.117 120.400 -0.049 0.000 2.313 75 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 75 D C -0.380 175.882 176.300 -0.063 0.000 1.142 75 D CA -0.048 53.921 54.000 -0.052 0.000 0.847 75 D CB 2.521 43.297 40.800 -0.040 0.000 1.082 75 D HN 0.110 nan 8.370 nan 0.000 0.480 76 V N 4.933 124.798 119.914 -0.082 0.000 2.284 76 V HA 0.165 4.285 4.120 -0.000 0.000 0.274 76 V C 0.277 176.313 176.094 -0.097 0.000 1.023 76 V CA -0.975 61.265 62.300 -0.099 0.000 0.808 76 V CB 0.704 32.440 31.823 -0.144 0.000 1.035 76 V HN 0.452 nan 8.190 nan 0.000 0.445 77 N N 3.307 121.964 118.700 -0.072 0.000 2.489 77 N HA 0.743 5.483 4.740 -0.000 0.000 0.284 77 N C 0.227 175.702 175.510 -0.058 0.000 1.158 77 N CA 0.300 53.314 53.050 -0.060 0.000 0.965 77 N CB 2.287 40.749 38.487 -0.041 0.000 1.195 77 N HN 0.892 nan 8.380 nan 0.000 0.506 78 G N 0.463 109.235 108.800 -0.046 0.000 2.707 78 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.686 78 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.686 78 G C -1.375 173.499 174.900 -0.043 0.000 1.315 78 G CA -0.796 44.283 45.100 -0.035 0.000 0.832 78 G HN 0.708 nan 8.290 nan 0.000 0.573 79 D N -0.335 120.055 120.400 -0.018 0.000 2.443 79 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 79 D C 0.741 177.023 176.300 -0.029 0.000 1.136 79 D CA 0.679 54.679 54.000 -0.000 0.000 0.879 79 D CB 0.861 41.681 40.800 0.034 0.000 1.195 79 D HN 0.476 nan 8.370 nan 0.000 0.443 80 I N 2.624 123.160 120.570 -0.058 0.000 2.405 80 I HA 0.158 4.328 4.170 -0.000 0.000 0.280 80 I C 0.202 176.446 176.117 0.211 0.000 1.027 80 I CA -0.605 60.621 61.300 -0.123 0.000 1.161 80 I CB 0.560 38.147 38.000 -0.688 0.000 1.300 80 I HN 0.136 nan 8.210 nan 0.000 0.463 81 K N 5.880 126.435 120.400 0.259 0.000 2.385 81 K HA 0.608 4.928 4.320 -0.000 0.000 0.248 81 K C -0.853 175.882 176.600 0.226 0.000 0.955 81 K CA -0.949 55.538 56.287 0.335 0.000 0.816 81 K CB 2.592 35.188 32.500 0.161 0.000 1.250 81 K HN 0.195 nan 8.250 nan 0.000 0.434 82 I N 2.391 122.948 120.570 -0.022 0.000 2.529 82 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 82 I C -0.177 175.866 176.117 -0.125 0.000 1.082 82 I CA -0.171 60.957 61.300 -0.286 0.000 1.406 82 I CB 0.921 38.467 38.000 -0.757 0.000 1.405 82 I HN 0.760 nan 8.210 nan 0.000 0.548 83 N N 6.814 125.479 118.700 -0.059 0.000 2.678 83 N HA 0.100 4.840 4.740 -0.000 0.000 0.231 83 N C 0.872 176.406 175.510 0.041 0.000 1.038 83 N CA -0.211 52.843 53.050 0.006 0.000 0.932 83 N CB 1.110 39.620 38.487 0.039 0.000 1.176 83 N HN 0.349 nan 8.380 nan 0.000 0.511 84 V N 3.292 123.220 119.914 0.023 0.000 2.278 84 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 84 V C 2.458 178.640 176.094 0.147 0.000 1.062 84 V CA 2.446 64.807 62.300 0.102 0.000 1.038 84 V CB -0.991 30.873 31.823 0.069 0.000 0.646 84 V HN 0.708 nan 8.190 nan 0.000 0.447 85 A N 0.343 123.214 122.820 0.084 0.000 1.883 85 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 85 A C 2.072 179.696 177.584 0.067 0.000 1.186 85 A CA 2.485 54.561 52.037 0.064 0.000 0.624 85 A CB -0.907 18.117 19.000 0.040 0.000 0.822 85 A HN 0.721 nan 8.150 nan 0.000 0.444 86 N N -1.781 116.965 118.700 0.078 0.000 2.270 86 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 86 N C 1.552 177.125 175.510 0.105 0.000 1.016 86 N CA 1.147 54.240 53.050 0.071 0.000 0.870 86 N CB -0.219 38.307 38.487 0.066 0.000 0.979 86 N HN 0.508 nan 8.380 nan 0.000 0.431 87 F N 2.404 122.339 119.950 -0.025 0.000 2.102 87 F HA -0.135 4.392 4.527 0.000 0.000 0.298 87 F C 2.446 178.230 175.800 -0.027 0.000 1.105 87 F CA 1.425 59.403 58.000 -0.037 0.000 1.239 87 F CB -0.178 38.784 39.000 -0.065 0.000 0.991 87 F HN -0.040 nan 8.300 nan 0.000 0.474 88 Q N 0.659 120.457 119.800 -0.003 0.000 2.119 88 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 88 Q C 2.341 178.280 176.000 -0.103 0.000 0.972 88 Q CA 1.624 57.368 55.803 -0.099 0.000 0.847 88 Q CB -0.549 28.195 28.738 0.009 0.000 0.903 88 Q HN 0.507 nan 8.270 nan 0.000 0.433 89 K N 0.408 120.780 120.400 -0.048 0.000 2.057 89 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 89 K C 2.011 178.570 176.600 -0.069 0.000 1.049 89 K CA 1.179 57.439 56.287 -0.044 0.000 0.931 89 K CB -0.084 32.407 32.500 -0.015 0.000 0.714 89 K HN 0.106 nan 8.250 nan 0.000 0.440 90 A N 1.953 124.725 122.820 -0.080 0.000 1.917 90 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 90 A C 2.093 179.601 177.584 -0.126 0.000 1.182 90 A CA 1.984 53.968 52.037 -0.088 0.000 0.633 90 A CB -0.576 18.376 19.000 -0.080 0.000 0.819 90 A HN 0.442 nan 8.150 nan 0.000 0.448 91 K N -0.671 119.614 120.400 -0.192 0.000 2.031 91 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 91 K C 1.249 177.774 176.600 -0.125 0.000 1.049 91 K CA 1.605 57.779 56.287 -0.189 0.000 0.939 91 K CB -0.302 32.041 32.500 -0.261 0.000 0.717 91 K HN 0.332 nan 8.250 nan 0.000 0.438 92 D N 1.392 121.729 120.400 -0.106 0.000 2.178 92 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 92 D C 1.523 177.782 176.300 -0.067 0.000 0.980 92 D CA 1.088 55.043 54.000 -0.076 0.000 0.842 92 D CB -0.257 40.508 40.800 -0.059 0.000 0.948 92 D HN 0.290 nan 8.370 nan 0.000 0.472 93 D N 0.335 120.695 120.400 -0.066 0.000 2.117 93 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 93 D C 2.036 178.299 176.300 -0.062 0.000 0.982 93 D CA 1.177 55.143 54.000 -0.056 0.000 0.828 93 D CB -0.289 40.482 40.800 -0.048 0.000 0.967 93 D HN 0.133 nan 8.370 nan 0.000 0.464 94 A N 0.458 123.235 122.820 -0.071 0.000 1.930 94 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 94 A C 2.467 180.005 177.584 -0.078 0.000 1.175 94 A CA 1.061 53.054 52.037 -0.073 0.000 0.627 94 A CB -0.608 18.344 19.000 -0.080 0.000 0.815 94 A HN 0.146 nan 8.150 nan 0.000 0.443 95 V N 0.077 119.943 119.914 -0.080 0.000 2.379 95 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 95 V C 2.503 178.547 176.094 -0.082 0.000 1.044 95 V CA 2.273 64.524 62.300 -0.082 0.000 1.036 95 V CB -0.600 31.177 31.823 -0.077 0.000 0.664 95 V HN 0.688 nan 8.190 nan 0.000 0.453 96 K N -0.204 120.154 120.400 -0.071 0.000 2.057 96 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 96 K C 2.232 178.788 176.600 -0.073 0.000 1.049 96 K CA 1.664 57.911 56.287 -0.067 0.000 0.931 96 K CB -0.096 32.372 32.500 -0.053 0.000 0.714 96 K HN 0.535 nan 8.250 nan 0.000 0.440 97 Q N -0.099 119.658 119.800 -0.071 0.000 2.079 97 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 97 Q C 2.020 177.965 176.000 -0.091 0.000 0.974 97 Q CA 0.925 56.685 55.803 -0.072 0.000 0.840 97 Q CB 0.015 28.716 28.738 -0.062 0.000 0.898 97 Q HN 0.202 nan 8.270 nan 0.000 0.430 98 L N 0.531 121.693 121.223 -0.101 0.000 2.093 98 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 98 L C 2.648 179.413 176.870 -0.176 0.000 1.085 98 L CA 2.144 56.909 54.840 -0.126 0.000 0.755 98 L CB -1.322 40.669 42.059 -0.114 0.000 0.904 98 L HN 0.399 nan 8.230 nan 0.000 0.435 99 T N -4.215 110.240 114.554 -0.164 0.000 2.857 99 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 99 T C 1.989 176.568 174.700 -0.202 0.000 1.048 99 T CA 0.923 62.902 62.100 -0.202 0.000 1.139 99 T CB -0.962 67.817 68.868 -0.147 0.000 0.874 99 T HN 0.292 nan 8.240 nan 0.000 0.455 100 G N 1.083 109.798 108.800 -0.142 0.000 2.422 100 G HA2 0.133 4.092 3.960 -0.000 0.000 0.218 100 G HA3 0.133 4.092 3.960 -0.000 0.000 0.218 100 G C 1.674 176.491 174.900 -0.139 0.000 1.140 100 G CA 0.581 45.611 45.100 -0.117 0.000 0.775 100 G HN 0.649 nan 8.290 nan 0.000 0.545 101 G N 1.349 110.057 108.800 -0.152 0.000 2.418 101 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 101 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 101 G C 1.645 176.416 174.900 -0.215 0.000 1.158 101 G CA 0.906 45.915 45.100 -0.150 0.000 0.771 101 G HN 0.307 nan 8.290 nan 0.000 0.545 102 I N 1.252 121.614 120.570 -0.348 0.000 2.286 102 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 102 I C 2.514 178.307 176.117 -0.541 0.000 1.115 102 I CA 1.000 61.969 61.300 -0.553 0.000 1.392 102 I CB -1.229 36.221 38.000 -0.917 0.000 1.065 102 I HN 0.343 nan 8.210 nan 0.000 0.418 103 E N 0.651 120.605 120.200 -0.410 0.000 2.153 103 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 103 E C 2.413 178.964 176.600 -0.081 0.000 0.988 103 E CA 0.827 57.074 56.400 -0.256 0.000 0.811 103 E CB -0.041 29.587 29.700 -0.119 0.000 0.746 103 E HN 0.479 nan 8.360 nan 0.000 0.466 104 L N 0.504 121.674 121.223 -0.087 0.000 2.109 104 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 104 L C 2.414 179.287 176.870 0.005 0.000 1.086 104 L CA 0.690 55.514 54.840 -0.027 0.000 0.760 104 L CB -0.336 41.700 42.059 -0.039 0.000 0.910 104 L HN 0.181 nan 8.230 nan 0.000 0.437 105 L N -1.219 119.990 121.223 -0.024 0.000 2.083 105 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 105 L C 2.522 179.510 176.870 0.197 0.000 1.083 105 L CA 1.461 56.331 54.840 0.050 0.000 0.752 105 L CB -0.483 41.587 42.059 0.018 0.000 0.899 105 L HN 0.191 nan 8.230 nan 0.000 0.433 106 F N 0.401 120.307 119.950 -0.073 0.000 2.113 106 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 106 F C 2.654 178.433 175.800 -0.036 0.000 1.103 106 F CA 0.821 58.780 58.000 -0.067 0.000 1.248 106 F CB 0.006 38.933 39.000 -0.122 0.000 0.999 106 F HN -0.009 nan 8.300 nan 0.000 0.475 107 K N 0.554 121.056 120.400 0.171 0.000 2.002 107 K HA -0.248 4.071 4.320 -0.000 0.000 0.209 107 K C 1.973 178.606 176.600 0.054 0.000 1.048 107 K CA 1.566 57.904 56.287 0.085 0.000 0.930 107 K CB -0.325 32.212 32.500 0.062 0.000 0.714 107 K HN 0.107 nan 8.250 nan 0.000 0.438 108 K N 1.071 121.504 120.400 0.055 0.000 2.074 108 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 108 K C 1.372 177.992 176.600 0.033 0.000 1.048 108 K CA 1.573 57.882 56.287 0.037 0.000 0.926 108 K CB 0.005 32.526 32.500 0.035 0.000 0.713 108 K HN 0.122 nan 8.250 nan 0.000 0.444 109 N N 0.779 119.507 118.700 0.047 0.000 2.398 109 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 109 N C -0.656 174.847 175.510 -0.012 0.000 1.122 109 N CA 0.338 53.403 53.050 0.025 0.000 0.866 109 N CB 0.541 39.055 38.487 0.046 0.000 0.970 109 N HN 0.103 nan 8.380 nan 0.000 0.462 110 K N 0.014 120.406 120.400 -0.014 0.000 3.096 110 K HA -0.117 4.203 4.320 -0.000 0.000 0.266 110 K C -0.768 175.772 176.600 -0.101 0.000 1.043 110 K CA 0.231 56.495 56.287 -0.037 0.000 0.758 110 K CB -2.431 30.057 32.500 -0.019 0.000 1.260 110 K HN 0.005 nan 8.250 nan 0.000 0.481 111 V N 1.379 121.176 119.914 -0.194 0.000 2.432 111 V HA 0.137 4.257 4.120 -0.000 0.000 0.275 111 V C 0.941 176.818 176.094 -0.361 0.000 1.043 111 V CA -0.393 61.667 62.300 -0.399 0.000 0.925 111 V CB 1.728 33.000 31.823 -0.918 0.000 0.985 111 V HN 0.288 nan 8.190 nan 0.000 0.466 112 T N 5.788 120.137 114.554 -0.342 0.000 2.752 112 T HA 0.163 4.513 4.350 -0.000 0.000 0.295 112 T C -0.528 173.955 174.700 -0.363 0.000 0.923 112 T CA 0.281 62.168 62.100 -0.356 0.000 1.112 112 T CB -0.229 68.385 68.868 -0.424 0.000 0.884 112 T HN 0.506 nan 8.240 nan 0.000 0.525 113 Y N 4.744 124.806 120.300 -0.396 0.000 2.417 113 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 113 Y C -1.375 174.378 175.900 -0.245 0.000 0.961 113 Y CA -2.593 55.390 58.100 -0.195 0.000 1.215 113 Y CB -0.034 38.475 38.460 0.083 0.000 1.120 113 Y HN 0.582 nan 8.280 nan 0.000 0.499 114 Y N 5.317 125.679 120.300 0.104 0.000 2.341 114 Y HA 0.365 4.915 4.550 -0.000 0.000 0.340 114 Y C 0.273 176.063 175.900 -0.184 0.000 0.997 114 Y CA -0.610 57.412 58.100 -0.130 0.000 1.149 114 Y CB 1.104 39.496 38.460 -0.114 0.000 1.171 114 Y HN 0.342 nan 8.280 nan 0.000 0.494 115 K N 3.596 123.874 120.400 -0.203 0.000 2.263 115 K HA 0.594 4.914 4.320 -0.000 0.000 0.282 115 K C 0.084 176.646 176.600 -0.064 0.000 1.089 115 K CA -0.304 55.874 56.287 -0.182 0.000 0.907 115 K CB 0.705 33.026 32.500 -0.300 0.000 1.148 115 K HN 0.949 nan 8.250 nan 0.000 0.470 116 G N 2.071 110.868 108.800 -0.006 0.000 2.325 116 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.295 116 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.295 116 G C -1.831 173.075 174.900 0.010 0.000 1.274 116 G CA -0.967 44.126 45.100 -0.012 0.000 0.857 116 G HN 0.505 nan 8.290 nan 0.000 0.499 117 N N -0.479 118.222 118.700 0.000 0.000 2.438 117 N HA 0.578 5.318 4.740 -0.000 0.000 0.282 117 N C 0.232 175.732 175.510 -0.018 0.000 1.037 117 N CA 0.369 53.426 53.050 0.013 0.000 0.942 117 N CB 1.436 39.937 38.487 0.024 0.000 1.136 117 N HN 0.842 nan 8.380 nan 0.000 0.481 118 G N 1.200 109.988 108.800 -0.019 0.000 2.343 118 G HA2 0.498 4.457 3.960 -0.000 0.000 0.319 118 G HA3 0.498 4.457 3.960 -0.000 0.000 0.319 118 G C -0.997 173.852 174.900 -0.084 0.000 1.126 118 G CA -0.463 44.592 45.100 -0.074 0.000 0.889 118 G HN 0.656 nan 8.290 nan 0.000 0.457 119 S N 0.912 116.543 115.700 -0.115 0.000 2.541 119 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 119 S C -0.846 173.687 174.600 -0.111 0.000 1.133 119 S CA -0.899 57.258 58.200 -0.071 0.000 0.876 119 S CB 1.254 64.459 63.200 0.007 0.000 1.105 119 S HN 0.339 nan 8.310 nan 0.000 0.470 120 F N 1.915 121.857 119.950 -0.014 0.000 2.543 120 F HA 0.301 4.828 4.527 -0.000 0.000 0.375 120 F C 1.797 177.580 175.800 -0.029 0.000 1.075 120 F CA -0.010 57.975 58.000 -0.025 0.000 1.225 120 F CB 0.866 39.850 39.000 -0.027 0.000 1.099 120 F HN 0.907 nan 8.300 nan 0.000 0.561 121 E N 1.562 121.832 120.200 0.117 0.000 2.086 121 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 121 E C -0.028 176.613 176.600 0.068 0.000 0.975 121 E CA 1.215 57.651 56.400 0.060 0.000 0.813 121 E CB 0.230 29.939 29.700 0.014 0.000 0.768 121 E HN 0.738 nan 8.360 nan 0.000 0.457 122 D N -2.269 118.183 120.400 0.087 0.000 3.145 122 D HA -0.019 4.621 4.640 -0.000 0.000 0.345 122 D C 0.636 176.948 176.300 0.020 0.000 1.391 122 D CA -0.242 53.773 54.000 0.026 0.000 0.930 122 D CB -0.239 40.555 40.800 -0.009 0.000 1.451 122 D HN -0.078 nan 8.370 nan 0.000 0.555 123 E N -0.216 119.903 120.200 -0.134 0.000 2.150 123 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 123 E C 1.236 177.850 176.600 0.025 0.000 0.985 123 E CA 2.013 58.252 56.400 -0.267 0.000 0.814 123 E CB -0.755 28.626 29.700 -0.532 0.000 0.752 123 E HN 0.656 nan 8.360 nan 0.000 0.466 124 T N -2.142 112.387 114.554 -0.041 0.000 3.132 124 T HA 0.366 4.716 4.350 -0.000 0.000 0.274 124 T C 0.265 174.935 174.700 -0.049 0.000 1.011 124 T CA -0.592 61.443 62.100 -0.107 0.000 0.899 124 T CB 0.232 68.966 68.868 -0.225 0.000 1.089 124 T HN -0.103 nan 8.240 nan 0.000 0.543 125 K N 0.852 121.252 120.400 -0.000 0.000 2.468 125 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 125 K C -1.444 175.139 176.600 -0.029 0.000 0.932 125 K CA -0.670 55.605 56.287 -0.020 0.000 0.794 125 K CB 2.693 35.179 32.500 -0.024 0.000 1.241 125 K HN 0.140 nan 8.250 nan 0.000 0.428 126 I N 2.597 123.117 120.570 -0.083 0.000 2.569 126 I HA 0.443 4.613 4.170 -0.000 0.000 0.296 126 I C -0.440 175.608 176.117 -0.114 0.000 1.028 126 I CA -1.000 60.211 61.300 -0.149 0.000 1.082 126 I CB 2.018 39.875 38.000 -0.239 0.000 1.264 126 I HN 0.574 nan 8.210 nan 0.000 0.429 127 R N 4.813 125.251 120.500 -0.103 0.000 2.589 127 R HA 0.764 5.104 4.340 -0.000 0.000 0.293 127 R C -1.871 174.368 176.300 -0.103 0.000 0.963 127 R CA -0.693 55.359 56.100 -0.081 0.000 0.905 127 R CB 1.743 32.019 30.300 -0.039 0.000 1.144 127 R HN 0.305 nan 8.270 nan 0.000 0.459 128 V N 2.987 122.829 119.914 -0.120 0.000 2.370 128 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 128 V C -0.245 175.806 176.094 -0.072 0.000 1.023 128 V CA -0.513 61.697 62.300 -0.150 0.000 0.857 128 V CB 1.581 33.198 31.823 -0.343 0.000 0.985 128 V HN 0.904 nan 8.190 nan 0.000 0.443 129 T N 7.809 122.336 114.554 -0.045 0.000 2.867 129 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 129 T C -2.566 172.127 174.700 -0.011 0.000 1.000 129 T CA -1.268 60.825 62.100 -0.012 0.000 1.042 129 T CB 1.882 70.748 68.868 -0.002 0.000 0.973 129 T HN 0.386 nan 8.240 nan 0.000 0.465 130 P HA 0.211 nan 4.420 nan 0.000 0.269 130 P C -1.002 176.301 177.300 0.003 0.000 1.215 130 P CA -0.376 62.725 63.100 0.002 0.000 0.780 130 P CB 0.486 32.195 31.700 0.015 0.000 0.898 131 V N 2.823 122.737 119.914 0.001 0.000 2.370 131 V HA 0.062 4.182 4.120 -0.000 0.000 0.283 131 V C 1.311 177.409 176.094 0.006 0.000 1.023 131 V CA -0.068 62.236 62.300 0.007 0.000 0.857 131 V CB 1.002 32.829 31.823 0.008 0.000 0.985 131 V HN 0.626 nan 8.190 nan 0.000 0.443 132 D N 5.319 125.724 120.400 0.009 0.000 2.958 132 D HA -0.249 4.391 4.640 -0.000 0.000 0.309 132 D C 1.707 178.010 176.300 0.004 0.000 1.093 132 D CA 2.610 56.614 54.000 0.008 0.000 1.071 132 D CB -0.135 40.671 40.800 0.010 0.000 1.220 132 D HN 0.750 nan 8.370 nan 0.000 0.496 133 G N -1.090 107.712 108.800 0.004 0.000 3.702 133 G HA2 0.329 4.289 3.960 -0.000 0.000 0.288 133 G HA3 0.329 4.289 3.960 -0.000 0.000 0.288 133 G C -0.288 174.611 174.900 -0.002 0.000 1.193 133 G CA -0.403 44.697 45.100 0.001 0.000 0.952 133 G HN 0.332 nan 8.290 nan 0.000 0.544 134 L N 1.051 122.272 121.223 -0.004 0.000 2.315 134 L HA 0.327 4.667 4.340 -0.000 0.000 0.283 134 L C 0.593 177.453 176.870 -0.017 0.000 1.089 134 L CA -0.841 53.994 54.840 -0.009 0.000 0.833 134 L CB 0.782 42.835 42.059 -0.010 0.000 1.170 134 L HN 0.255 nan 8.230 nan 0.000 0.442 135 E N 4.822 125.012 120.200 -0.018 0.000 2.417 135 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 135 E C 0.960 177.536 176.600 -0.040 0.000 1.000 135 E CA 0.683 57.070 56.400 -0.022 0.000 0.919 135 E CB 0.243 29.933 29.700 -0.018 0.000 0.955 135 E HN 0.980 nan 8.360 nan 0.000 0.455 136 G N 3.542 112.317 108.800 -0.042 0.000 2.148 136 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 136 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 136 G C 0.460 175.311 174.900 -0.081 0.000 0.981 136 G CA 0.625 45.687 45.100 -0.064 0.000 0.670 136 G HN 0.713 nan 8.290 nan 0.000 0.528 137 T N 0.084 114.603 114.554 -0.058 0.000 2.855 137 T HA 0.433 4.783 4.350 -0.000 0.000 0.314 137 T C 1.421 176.101 174.700 -0.034 0.000 1.077 137 T CA 0.411 62.479 62.100 -0.054 0.000 1.095 137 T CB 0.586 69.437 68.868 -0.029 0.000 0.987 137 T HN 1.629 nan 8.240 nan 0.000 0.546 138 V N 3.257 123.148 119.914 -0.037 0.000 2.673 138 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 138 V C 1.127 177.254 176.094 0.056 0.000 1.046 138 V CA -0.121 62.185 62.300 0.010 0.000 1.126 138 V CB 0.213 31.980 31.823 -0.093 0.000 0.934 138 V HN 0.979 nan 8.190 nan 0.000 0.487 139 K N 2.047 122.504 120.400 0.095 0.000 2.365 139 K HA 0.187 4.507 4.320 -0.000 0.000 0.197 139 K C 0.631 177.273 176.600 0.070 0.000 1.042 139 K CA 0.731 57.056 56.287 0.064 0.000 0.987 139 K CB 0.365 32.895 32.500 0.050 0.000 0.779 139 K HN 0.927 nan 8.250 nan 0.000 0.484 140 E N 0.884 121.156 120.200 0.121 0.000 2.383 140 E HA 0.110 4.460 4.350 -0.000 0.000 0.275 140 E C -1.576 175.130 176.600 0.176 0.000 0.918 140 E CA -0.747 55.704 56.400 0.085 0.000 0.764 140 E CB 1.594 31.301 29.700 0.010 0.000 1.252 140 E HN -0.129 nan 8.360 nan 0.000 0.449 141 D N 1.543 122.001 120.400 0.097 0.000 2.423 141 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 141 D C -0.673 175.708 176.300 0.134 0.000 1.142 141 D CA 0.796 54.863 54.000 0.112 0.000 0.884 141 D CB 0.396 41.216 40.800 0.033 0.000 1.199 141 D HN 0.257 nan 8.370 nan 0.000 0.438 142 H N 0.918 119.930 119.070 -0.096 0.000 2.622 142 H HA 0.514 5.070 4.556 -0.000 0.000 0.363 142 H C -0.371 174.875 175.328 -0.137 0.000 1.151 142 H CA -0.865 55.106 56.048 -0.128 0.000 1.184 142 H CB 1.728 31.352 29.762 -0.230 0.000 1.643 142 H HN 0.156 nan 8.280 nan 0.000 0.531 143 I N 4.053 124.617 120.570 -0.010 0.000 2.411 143 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 143 I C -0.623 175.466 176.117 -0.047 0.000 1.012 143 I CA -0.453 60.823 61.300 -0.039 0.000 1.119 143 I CB 1.486 39.462 38.000 -0.039 0.000 1.261 143 I HN 0.221 nan 8.210 nan 0.000 0.448 144 L N 5.575 126.763 121.223 -0.059 0.000 2.272 144 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 144 L C -0.099 176.754 176.870 -0.028 0.000 1.032 144 L CA -0.421 54.401 54.840 -0.030 0.000 0.810 144 L CB 1.057 43.117 42.059 0.002 0.000 1.205 144 L HN 0.523 nan 8.230 nan 0.000 0.422 145 D N 3.347 123.727 120.400 -0.033 0.000 2.274 145 D HA 0.365 5.004 4.640 -0.000 0.000 0.239 145 D C -1.142 175.146 176.300 -0.021 0.000 1.104 145 D CA -0.004 53.974 54.000 -0.037 0.000 0.840 145 D CB 2.174 42.947 40.800 -0.045 0.000 1.100 145 D HN 0.247 nan 8.370 nan 0.000 0.477 146 V N 4.121 124.021 119.914 -0.024 0.000 2.962 146 V HA 0.339 4.459 4.120 -0.000 0.000 0.313 146 V C 0.725 176.790 176.094 -0.049 0.000 1.099 146 V CA -0.546 61.750 62.300 -0.007 0.000 0.971 146 V CB 2.206 34.039 31.823 0.016 0.000 1.028 146 V HN 0.535 nan 8.190 nan 0.000 0.430 147 K N 2.355 122.737 120.400 -0.029 0.000 2.137 147 K HA 0.268 4.588 4.320 -0.000 0.000 0.202 147 K C 0.105 176.684 176.600 -0.035 0.000 1.052 147 K CA 0.623 56.882 56.287 -0.046 0.000 0.961 147 K CB 0.135 32.635 32.500 0.000 0.000 0.741 147 K HN 0.597 nan 8.250 nan 0.000 0.452 148 N N 0.659 119.345 118.700 -0.022 0.000 2.371 148 N HA 0.321 5.061 4.740 -0.000 0.000 0.291 148 N C -1.259 174.257 175.510 0.010 0.000 1.053 148 N CA -0.369 52.687 53.050 0.009 0.000 0.870 148 N CB 2.258 40.694 38.487 -0.084 0.000 1.503 148 N HN -0.062 nan 8.380 nan 0.000 0.485 149 I N 2.624 123.249 120.570 0.091 0.000 2.404 149 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 149 I C -0.098 176.052 176.117 0.054 0.000 0.992 149 I CA -0.655 60.681 61.300 0.061 0.000 1.149 149 I CB 1.728 39.802 38.000 0.124 0.000 1.315 149 I HN 0.272 nan 8.210 nan 0.000 0.446 150 I N 6.518 127.088 120.570 0.000 0.000 2.410 150 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 150 I C -0.459 175.660 176.117 0.003 0.000 1.009 150 I CA -0.777 60.520 61.300 -0.005 0.000 1.111 150 I CB 1.891 39.858 38.000 -0.055 0.000 1.262 150 I HN 0.187 nan 8.210 nan 0.000 0.443 151 V N 5.830 125.770 119.914 0.044 0.000 2.461 151 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 151 V C 0.651 176.761 176.094 0.026 0.000 1.047 151 V CA -0.136 62.198 62.300 0.056 0.000 0.955 151 V CB 1.283 33.186 31.823 0.133 0.000 0.988 151 V HN 0.882 nan 8.190 nan 0.000 0.471 152 A N 2.683 125.518 122.820 0.025 0.000 3.292 152 A HA 0.360 4.680 4.320 -0.000 0.000 0.231 152 A C 1.010 178.623 177.584 0.048 0.000 0.952 152 A CA 0.274 52.321 52.037 0.017 0.000 1.044 152 A CB 0.164 19.157 19.000 -0.012 0.000 1.236 152 A HN 0.831 nan 8.150 nan 0.000 0.525 153 T N -2.675 111.928 114.554 0.081 0.000 3.163 153 T HA 0.390 4.740 4.350 -0.000 0.000 0.260 153 T C 1.491 176.285 174.700 0.157 0.000 1.156 153 T CA 1.161 63.345 62.100 0.140 0.000 1.072 153 T CB -0.382 68.598 68.868 0.186 0.000 0.937 153 T HN 2.069 nan 8.240 nan 0.000 0.528 154 G N 1.712 110.571 108.800 0.098 0.000 2.566 154 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.280 154 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.280 154 G C 0.071 175.042 174.900 0.118 0.000 1.225 154 G CA 0.527 45.675 45.100 0.079 0.000 0.966 154 G HN 1.604 nan 8.290 nan 0.000 0.560 155 S N -0.721 115.027 115.700 0.081 0.000 2.806 155 S HA 0.841 5.311 4.470 -0.000 0.000 0.306 155 S C -0.641 173.981 174.600 0.037 0.000 1.167 155 S CA 0.413 58.674 58.200 0.101 0.000 0.847 155 S CB 2.456 65.700 63.200 0.074 0.000 1.216 155 S HN 1.829 nan 8.310 nan 0.000 0.532 156 E N -0.674 119.566 120.200 0.067 0.000 2.449 156 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 156 E C -1.487 175.145 176.600 0.053 0.000 0.992 156 E CA -1.299 55.116 56.400 0.025 0.000 0.807 156 E CB 1.301 31.035 29.700 0.057 0.000 1.350 156 E HN 0.405 nan 8.360 nan 0.000 0.462 157 V N 1.503 121.442 119.914 0.040 0.000 2.599 157 V HA 0.069 4.189 4.120 -0.000 0.000 0.300 157 V C 0.123 176.257 176.094 0.067 0.000 1.034 157 V CA 0.308 62.639 62.300 0.052 0.000 1.115 157 V CB 0.953 32.803 31.823 0.045 0.000 0.934 157 V HN 0.687 nan 8.190 nan 0.000 0.485 158 T N 8.541 123.137 114.554 0.070 0.000 2.752 158 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 158 T C -1.892 172.854 174.700 0.078 0.000 0.923 158 T CA -0.505 61.635 62.100 0.066 0.000 1.112 158 T CB 0.736 69.639 68.868 0.059 0.000 0.884 158 T HN 0.614 nan 8.240 nan 0.000 0.525 159 P HA 0.299 nan 4.420 nan 0.000 0.276 159 P C -0.973 176.395 177.300 0.113 0.000 1.252 159 P CA -0.644 62.513 63.100 0.095 0.000 0.802 159 P CB 0.773 32.517 31.700 0.072 0.000 1.035 160 F N 2.836 122.792 119.950 0.010 0.000 2.347 160 F HA 0.352 4.878 4.527 -0.000 0.000 0.366 160 F C -1.984 173.817 175.800 0.002 0.000 1.107 160 F CA -2.743 55.259 58.000 0.003 0.000 1.058 160 F CB 1.296 40.298 39.000 0.003 0.000 1.236 160 F HN 0.132 nan 8.300 nan 0.000 0.456 161 P HA 0.132 nan 4.420 nan 0.000 0.261 161 P C 0.581 177.986 177.300 0.175 0.000 1.183 161 P CA 1.267 64.376 63.100 0.016 0.000 0.761 161 P CB 0.917 32.555 31.700 -0.104 0.000 0.785 162 G N 2.952 111.842 108.800 0.150 0.000 2.234 162 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 162 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 162 G C 0.040 175.024 174.900 0.141 0.000 0.997 162 G CA -0.252 44.937 45.100 0.147 0.000 0.623 162 G HN 0.529 nan 8.290 nan 0.000 0.514 163 I N 1.550 122.233 120.570 0.187 0.000 2.362 163 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 163 I C 0.073 176.233 176.117 0.070 0.000 0.994 163 I CA -0.565 60.783 61.300 0.080 0.000 1.158 163 I CB 1.797 39.789 38.000 -0.013 0.000 1.315 163 I HN 0.174 nan 8.210 nan 0.000 0.451 164 E N 7.242 127.464 120.200 0.035 0.000 2.130 164 E HA 0.378 4.728 4.350 -0.000 0.000 0.284 164 E C -0.780 175.830 176.600 0.017 0.000 1.018 164 E CA -0.639 55.780 56.400 0.031 0.000 0.817 164 E CB 1.011 30.724 29.700 0.023 0.000 1.078 164 E HN 0.490 nan 8.360 nan 0.000 0.396 165 I N 4.808 125.393 120.570 0.025 0.000 2.396 165 I HA 0.042 4.212 4.170 -0.000 0.000 0.289 165 I C 0.377 176.500 176.117 0.010 0.000 1.056 165 I CA 0.071 61.379 61.300 0.015 0.000 1.365 165 I CB 0.758 38.773 38.000 0.025 0.000 1.407 165 I HN 0.614 nan 8.210 nan 0.000 0.509 166 D N 3.687 124.087 120.400 0.000 0.000 2.469 166 D HA -0.009 4.630 4.640 -0.000 0.000 0.213 166 D C 0.391 176.688 176.300 -0.005 0.000 1.135 166 D CA -0.200 53.799 54.000 -0.001 0.000 0.834 166 D CB 0.295 41.092 40.800 -0.004 0.000 1.009 166 D HN 0.371 nan 8.370 nan 0.000 0.507 167 E N -0.859 119.337 120.200 -0.007 0.000 3.065 167 E HA -0.296 4.054 4.350 -0.000 0.000 0.277 167 E C 0.705 177.295 176.600 -0.016 0.000 1.008 167 E CA 1.449 57.843 56.400 -0.010 0.000 0.864 167 E CB -1.513 28.185 29.700 -0.004 0.000 1.439 167 E HN 0.633 nan 8.360 nan 0.000 0.445 168 E N -0.089 120.099 120.200 -0.021 0.000 2.756 168 E HA 0.151 4.501 4.350 -0.000 0.000 0.192 168 E C 1.442 178.019 176.600 -0.039 0.000 1.022 168 E CA 0.928 57.313 56.400 -0.026 0.000 1.224 168 E CB 0.192 29.881 29.700 -0.018 0.000 1.252 168 E HN -0.014 nan 8.360 nan 0.000 0.494 169 K N -0.355 120.023 120.400 -0.036 0.000 2.306 169 K HA 0.445 4.765 4.320 -0.000 0.000 0.200 169 K C -0.019 176.551 176.600 -0.050 0.000 1.083 169 K CA 0.412 56.672 56.287 -0.045 0.000 0.959 169 K CB 0.703 33.181 32.500 -0.037 0.000 0.994 169 K HN 0.115 nan 8.250 nan 0.000 0.492 170 I N 2.504 123.050 120.570 -0.040 0.000 2.330 170 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 170 I C -0.559 175.540 176.117 -0.030 0.000 1.025 170 I CA -1.032 60.243 61.300 -0.040 0.000 1.197 170 I CB 1.312 39.291 38.000 -0.035 0.000 1.358 170 I HN -0.203 nan 8.210 nan 0.000 0.467 171 V N 2.809 122.703 119.914 -0.034 0.000 3.046 171 V HA 0.787 4.907 4.120 -0.000 0.000 0.316 171 V C 0.074 176.164 176.094 -0.007 0.000 1.104 171 V CA -0.484 61.803 62.300 -0.021 0.000 1.006 171 V CB 1.809 33.612 31.823 -0.033 0.000 1.058 171 V HN 0.713 nan 8.190 nan 0.000 0.440 172 S N 0.887 116.591 115.700 0.007 0.000 2.745 172 S HA 0.418 4.888 4.470 -0.000 0.000 0.292 172 S C 1.408 176.023 174.600 0.026 0.000 1.127 172 S CA 0.120 58.333 58.200 0.022 0.000 1.007 172 S CB 1.088 64.304 63.200 0.027 0.000 1.165 172 S HN 1.914 nan 8.310 nan 0.000 0.544 173 S N 0.369 116.092 115.700 0.038 0.000 2.387 173 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 173 S C 1.736 176.360 174.600 0.040 0.000 1.035 173 S CA 1.901 60.129 58.200 0.048 0.000 1.014 173 S CB -1.804 61.428 63.200 0.052 0.000 0.836 173 S HN 0.790 nan 8.310 nan 0.000 0.466 174 T N 2.026 116.595 114.554 0.025 0.000 2.684 174 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 174 T C 2.046 176.756 174.700 0.018 0.000 1.036 174 T CA 1.548 63.657 62.100 0.015 0.000 1.148 174 T CB -1.141 67.729 68.868 0.004 0.000 0.863 174 T HN 0.661 nan 8.240 nan 0.000 0.436 175 G N 0.770 109.577 108.800 0.013 0.000 2.422 175 G HA2 0.029 3.989 3.960 -0.000 0.000 0.218 175 G HA3 0.029 3.989 3.960 -0.000 0.000 0.218 175 G C 1.797 176.703 174.900 0.010 0.000 1.140 175 G CA 0.823 45.926 45.100 0.005 0.000 0.775 175 G HN 0.576 nan 8.290 nan 0.000 0.545 176 A N 0.693 123.527 122.820 0.023 0.000 1.930 176 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 176 A C 2.311 179.995 177.584 0.166 0.000 1.175 176 A CA 0.965 53.031 52.037 0.049 0.000 0.627 176 A CB -0.345 18.704 19.000 0.081 0.000 0.815 176 A HN 0.347 nan 8.150 nan 0.000 0.443 177 L N -0.404 120.892 121.223 0.122 0.000 2.456 177 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 177 L C 1.149 178.074 176.870 0.091 0.000 1.148 177 L CA 0.941 55.847 54.840 0.109 0.000 0.825 177 L CB -0.005 42.080 42.059 0.044 0.000 0.937 177 L HN 0.256 nan 8.230 nan 0.000 0.450 178 S N -0.554 115.195 115.700 0.081 0.000 2.855 178 S HA 0.316 4.785 4.470 -0.000 0.000 0.249 178 S C 0.383 175.026 174.600 0.072 0.000 1.033 178 S CA -0.504 57.733 58.200 0.062 0.000 1.038 178 S CB 0.254 63.469 63.200 0.024 0.000 0.960 178 S HN 0.103 nan 8.310 nan 0.000 0.548 179 L N 2.222 123.503 121.223 0.097 0.000 2.578 179 L HA 0.074 4.414 4.340 -0.000 0.000 0.279 179 L C 1.361 178.278 176.870 0.079 0.000 1.227 179 L CA 0.285 55.150 54.840 0.042 0.000 0.900 179 L CB 0.331 42.356 42.059 -0.056 0.000 1.144 179 L HN 0.185 nan 8.230 nan 0.000 0.496 180 K N 2.298 122.720 120.400 0.037 0.000 2.432 180 K HA -0.016 4.304 4.320 -0.000 0.000 0.196 180 K C 0.062 176.686 176.600 0.040 0.000 1.038 180 K CA 0.570 56.882 56.287 0.042 0.000 0.986 180 K CB 0.147 32.659 32.500 0.020 0.000 0.782 180 K HN 0.691 nan 8.250 nan 0.000 0.485 181 E N 0.130 120.346 120.200 0.027 0.000 2.392 181 E HA 0.251 4.601 4.350 -0.000 0.000 0.279 181 E C -1.043 175.562 176.600 0.008 0.000 0.964 181 E CA -0.768 55.642 56.400 0.016 0.000 0.777 181 E CB 1.087 30.786 29.700 -0.003 0.000 1.249 181 E HN -0.097 nan 8.360 nan 0.000 0.449 182 I N 3.034 123.614 120.570 0.017 0.000 2.421 182 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 182 I C -1.758 174.345 176.117 -0.023 0.000 1.089 182 I CA -1.732 59.587 61.300 0.032 0.000 1.354 182 I CB 0.209 38.229 38.000 0.034 0.000 1.413 182 I HN 0.325 nan 8.210 nan 0.000 0.513 183 P HA 0.040 nan 4.420 nan 0.000 0.271 183 P C 0.234 177.507 177.300 -0.045 0.000 1.220 183 P CA -0.288 62.762 63.100 -0.083 0.000 0.768 183 P CB 1.243 32.855 31.700 -0.147 0.000 0.848 184 K N 2.413 122.793 120.400 -0.034 0.000 2.063 184 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 184 K C 0.649 177.235 176.600 -0.023 0.000 1.048 184 K CA 1.292 57.567 56.287 -0.020 0.000 0.928 184 K CB 0.138 32.627 32.500 -0.018 0.000 0.713 184 K HN 0.474 nan 8.250 nan 0.000 0.442 185 R N 0.297 120.775 120.500 -0.037 0.000 2.575 185 R HA 0.319 4.659 4.340 -0.000 0.000 0.293 185 R C -1.640 174.624 176.300 -0.061 0.000 0.983 185 R CA -0.724 55.352 56.100 -0.041 0.000 0.887 185 R CB 1.786 32.064 30.300 -0.037 0.000 1.184 185 R HN -0.063 nan 8.270 nan 0.000 0.445 186 L N 1.730 122.917 121.223 -0.061 0.000 2.372 186 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 186 L C -1.105 175.724 176.870 -0.068 0.000 0.988 186 L CA 0.139 54.931 54.840 -0.080 0.000 0.833 186 L CB 2.255 44.260 42.059 -0.089 0.000 1.236 186 L HN 0.516 nan 8.230 nan 0.000 0.410 187 T N 6.298 120.810 114.554 -0.070 0.000 2.823 187 T HA 0.680 5.030 4.350 -0.000 0.000 0.279 187 T C -0.348 174.315 174.700 -0.062 0.000 0.998 187 T CA -0.164 61.895 62.100 -0.067 0.000 0.994 187 T CB 1.069 69.900 68.868 -0.062 0.000 0.960 187 T HN 0.447 nan 8.240 nan 0.000 0.448 188 I N 3.257 123.793 120.570 -0.057 0.000 2.465 188 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 188 I C -0.428 175.677 176.117 -0.019 0.000 1.014 188 I CA -0.926 60.353 61.300 -0.035 0.000 1.093 188 I CB 1.944 39.930 38.000 -0.022 0.000 1.267 188 I HN 0.462 nan 8.210 nan 0.000 0.431 189 I N 5.432 125.994 120.570 -0.013 0.000 2.301 189 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 189 I C 0.582 176.734 176.117 0.059 0.000 1.046 189 I CA -0.179 61.126 61.300 0.008 0.000 1.282 189 I CB 0.801 38.778 38.000 -0.039 0.000 1.409 189 I HN 0.843 nan 8.210 nan 0.000 0.484 190 G N 3.748 112.600 108.800 0.088 0.000 3.225 190 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 190 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 190 G C 0.010 174.978 174.900 0.112 0.000 1.105 190 G CA -0.501 44.668 45.100 0.115 0.000 0.831 190 G HN 1.001 nan 8.290 nan 0.000 0.578 191 G N 0.821 109.702 108.800 0.135 0.000 3.959 191 G HA2 0.674 4.634 3.960 -0.000 0.000 0.298 191 G HA3 0.674 4.634 3.960 -0.000 0.000 0.298 191 G C 0.896 175.878 174.900 0.137 0.000 1.211 191 G CA 0.927 46.118 45.100 0.152 0.000 1.001 191 G HN 1.335 nan 8.290 nan 0.000 0.561 192 G N -0.225 108.651 108.800 0.128 0.000 2.616 192 G HA2 0.346 4.306 3.960 -0.000 0.000 0.268 192 G HA3 0.346 4.306 3.960 -0.000 0.000 0.268 192 G C 1.220 176.203 174.900 0.139 0.000 1.213 192 G CA -0.750 44.429 45.100 0.132 0.000 0.926 192 G HN 0.148 nan 8.290 nan 0.000 0.523 193 I N -0.187 120.478 120.570 0.157 0.000 2.118 193 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 193 I C 2.661 178.865 176.117 0.145 0.000 1.070 193 I CA 1.327 62.727 61.300 0.166 0.000 1.327 193 I CB -0.269 37.843 38.000 0.187 0.000 1.034 193 I HN 0.435 nan 8.210 nan 0.000 0.405 194 I N 0.593 121.242 120.570 0.131 0.000 2.163 194 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 194 I C 2.709 178.892 176.117 0.110 0.000 1.085 194 I CA 1.793 63.163 61.300 0.116 0.000 1.347 194 I CB -1.013 37.047 38.000 0.100 0.000 1.044 194 I HN 0.302 nan 8.210 nan 0.000 0.408 195 G N 0.944 109.807 108.800 0.104 0.000 2.440 195 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 195 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 195 G C 1.533 176.487 174.900 0.091 0.000 1.154 195 G CA 0.505 45.659 45.100 0.091 0.000 0.767 195 G HN 0.143 nan 8.290 nan 0.000 0.552 196 L N 0.716 122.003 121.223 0.108 0.000 2.093 196 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 196 L C 2.704 179.640 176.870 0.109 0.000 1.085 196 L CA 1.339 56.243 54.840 0.108 0.000 0.755 196 L CB -0.901 41.235 42.059 0.129 0.000 0.904 196 L HN 0.349 nan 8.230 nan 0.000 0.435 197 E N -1.418 118.856 120.200 0.123 0.000 2.072 197 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 197 E C 2.174 178.842 176.600 0.114 0.000 0.985 197 E CA 0.921 57.397 56.400 0.127 0.000 0.801 197 E CB -0.073 29.713 29.700 0.143 0.000 0.750 197 E HN 0.306 nan 8.360 nan 0.000 0.452 198 M N -0.081 119.596 119.600 0.128 0.000 2.175 198 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 198 M C 2.391 178.811 176.300 0.200 0.000 1.063 198 M CA 1.212 56.620 55.300 0.180 0.000 1.119 198 M CB -1.193 31.523 32.600 0.192 0.000 1.377 198 M HN 0.178 nan 8.290 nan 0.000 0.415 199 G N -0.771 108.103 108.800 0.123 0.000 2.418 199 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 199 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 199 G C 1.787 176.730 174.900 0.071 0.000 1.158 199 G CA 1.291 46.439 45.100 0.080 0.000 0.771 199 G HN 0.492 nan 8.290 nan 0.000 0.545 200 S N -0.431 115.309 115.700 0.067 0.000 2.368 200 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 200 S C 2.524 177.140 174.600 0.027 0.000 1.030 200 S CA 1.440 59.674 58.200 0.056 0.000 0.999 200 S CB -0.292 62.961 63.200 0.089 0.000 0.844 200 S HN 0.122 nan 8.310 nan 0.000 0.459 201 V N 0.597 120.511 119.914 0.000 0.000 2.233 201 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 201 V C 2.075 178.009 176.094 -0.266 0.000 1.050 201 V CA 2.170 64.389 62.300 -0.136 0.000 1.010 201 V CB -0.943 30.727 31.823 -0.253 0.000 0.637 201 V HN 0.614 nan 8.190 nan 0.000 0.444 202 Y N -0.375 119.942 120.300 0.029 0.000 2.373 202 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 202 Y C 2.839 178.730 175.900 -0.015 0.000 1.129 202 Y CA 1.323 59.417 58.100 -0.011 0.000 1.226 202 Y CB -0.344 38.110 38.460 -0.010 0.000 1.000 202 Y HN 0.200 nan 8.280 nan 0.000 0.549 203 S N 0.354 116.112 115.700 0.096 0.000 2.368 203 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 203 S C 2.089 176.724 174.600 0.057 0.000 1.030 203 S CA 1.232 59.467 58.200 0.058 0.000 0.999 203 S CB -0.098 63.119 63.200 0.029 0.000 0.844 203 S HN 0.413 nan 8.310 nan 0.000 0.459 204 R N -0.104 120.422 120.500 0.044 0.000 2.115 204 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 204 R C 1.604 178.015 176.300 0.185 0.000 1.111 204 R CA 1.001 57.170 56.100 0.115 0.000 0.976 204 R CB -0.262 30.102 30.300 0.108 0.000 0.870 204 R HN 0.310 nan 8.270 nan 0.000 0.445 205 L N -1.001 120.228 121.223 0.009 0.000 2.554 205 L HA 0.169 4.508 4.340 -0.000 0.000 0.226 205 L C 1.386 178.251 176.870 -0.007 0.000 1.137 205 L CA 1.429 56.188 54.840 -0.136 0.000 0.863 205 L CB 0.193 42.055 42.059 -0.327 0.000 0.985 205 L HN 0.489 nan 8.230 nan 0.000 0.451 206 G N -2.549 106.285 108.800 0.057 0.000 2.255 206 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.196 206 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.196 206 G C 0.525 175.448 174.900 0.039 0.000 0.998 206 G CA 0.119 45.247 45.100 0.046 0.000 0.656 206 G HN 0.242 nan 8.290 nan 0.000 0.490 207 S N 1.057 116.793 115.700 0.059 0.000 2.572 207 S HA 0.419 4.889 4.470 -0.000 0.000 0.279 207 S C 0.329 174.944 174.600 0.024 0.000 1.341 207 S CA 0.056 58.283 58.200 0.044 0.000 1.043 207 S CB 1.077 64.322 63.200 0.075 0.000 0.887 207 S HN 0.382 nan 8.310 nan 0.000 0.516 208 K N 2.161 122.562 120.400 0.002 0.000 2.263 208 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 208 K C -1.000 175.584 176.600 -0.027 0.000 1.089 208 K CA -0.321 55.960 56.287 -0.011 0.000 0.907 208 K CB 0.664 33.156 32.500 -0.014 0.000 1.148 208 K HN 0.263 nan 8.250 nan 0.000 0.470 209 V N 2.867 122.758 119.914 -0.038 0.000 2.481 209 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 209 V C 0.101 176.117 176.094 -0.129 0.000 1.042 209 V CA -0.408 61.850 62.300 -0.071 0.000 0.928 209 V CB 1.666 33.450 31.823 -0.064 0.000 0.986 209 V HN 0.702 nan 8.190 nan 0.000 0.462 210 T N 3.896 118.370 114.554 -0.134 0.000 2.881 210 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 210 T C -0.582 174.012 174.700 -0.175 0.000 0.990 210 T CA -0.394 61.610 62.100 -0.160 0.000 0.976 210 T CB 1.628 70.441 68.868 -0.091 0.000 0.970 210 T HN 0.312 nan 8.240 nan 0.000 0.438 211 V N 4.069 123.822 119.914 -0.269 0.000 2.347 211 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 211 V C -0.047 176.028 176.094 -0.030 0.000 1.021 211 V CA -0.710 61.484 62.300 -0.177 0.000 0.847 211 V CB 1.494 33.137 31.823 -0.301 0.000 0.990 211 V HN 0.738 nan 8.190 nan 0.000 0.444 212 V N 4.453 124.374 119.914 0.011 0.000 2.350 212 V HA 0.525 4.645 4.120 -0.000 0.000 0.276 212 V C -0.138 176.016 176.094 0.100 0.000 1.028 212 V CA -0.454 61.878 62.300 0.053 0.000 0.860 212 V CB 1.418 33.259 31.823 0.030 0.000 0.990 212 V HN 0.949 nan 8.190 nan 0.000 0.453 213 E N 3.196 123.473 120.200 0.128 0.000 2.234 213 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 213 E C -0.023 176.673 176.600 0.160 0.000 0.877 213 E CA -0.710 55.782 56.400 0.154 0.000 0.758 213 E CB 1.491 31.279 29.700 0.148 0.000 1.170 213 E HN 0.374 nan 8.360 nan 0.000 0.415 214 F N 3.418 123.407 119.950 0.066 0.000 2.146 214 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 214 F C 0.840 176.665 175.800 0.043 0.000 1.096 214 F CA 1.257 59.291 58.000 0.057 0.000 1.275 214 F CB 0.205 39.243 39.000 0.064 0.000 1.008 214 F HN 0.437 nan 8.300 nan 0.000 0.480 215 Q N 1.462 121.223 119.800 -0.065 0.000 2.500 215 Q HA 0.085 4.425 4.340 -0.000 0.000 0.215 215 Q C -1.481 174.427 176.000 -0.153 0.000 1.062 215 Q CA -1.188 54.514 55.803 -0.168 0.000 0.996 215 Q CB -0.451 28.289 28.738 0.002 0.000 1.239 215 Q HN 0.112 nan 8.270 nan 0.000 0.578 216 P HA -0.059 nan 4.420 nan 0.000 0.245 216 P C -0.231 177.014 177.300 -0.091 0.000 1.206 216 P CA 0.930 63.962 63.100 -0.113 0.000 0.781 216 P CB 0.632 32.267 31.700 -0.109 0.000 0.994 217 Q N -0.250 119.503 119.800 -0.079 0.000 2.565 217 Q HA 0.552 4.892 4.340 -0.000 0.000 0.294 217 Q C -0.264 175.698 176.000 -0.062 0.000 1.005 217 Q CA -1.176 54.570 55.803 -0.095 0.000 0.771 217 Q CB 1.632 30.310 28.738 -0.101 0.000 1.486 217 Q HN -0.033 nan 8.270 nan 0.000 0.422 218 I N -3.144 117.371 120.570 -0.091 0.000 3.514 218 I HA 0.809 4.979 4.170 -0.000 0.000 0.300 218 I C 0.870 176.970 176.117 -0.029 0.000 1.194 218 I CA 0.003 61.287 61.300 -0.027 0.000 0.968 218 I CB 1.127 39.114 38.000 -0.022 0.000 1.418 218 I HN 0.959 nan 8.210 nan 0.000 0.614 219 G N 0.618 109.433 108.800 0.024 0.000 2.320 219 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 219 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 219 G C 1.049 175.996 174.900 0.078 0.000 1.033 219 G CA 1.365 46.484 45.100 0.032 0.000 0.620 219 G HN 2.231 nan 8.290 nan 0.000 0.517 220 A N -1.703 121.155 122.820 0.062 0.000 1.345 220 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 220 A C 2.170 179.803 177.584 0.083 0.000 0.422 220 A CA 3.529 55.620 52.037 0.091 0.000 1.098 220 A CB -1.860 17.220 19.000 0.135 0.000 1.468 220 A HN 2.500 nan 8.150 nan 0.000 0.722 221 S N -0.571 115.201 115.700 0.121 0.000 2.749 221 S HA 0.678 5.148 4.470 -0.000 0.000 0.246 221 S C 0.442 175.023 174.600 -0.031 0.000 1.023 221 S CA 0.446 58.725 58.200 0.132 0.000 1.012 221 S CB -0.170 63.202 63.200 0.287 0.000 0.942 221 S HN 0.638 nan 8.310 nan 0.000 0.531 222 M N 2.172 121.582 119.600 -0.316 0.000 2.198 222 M HA 0.253 4.733 4.480 -0.000 0.000 0.315 222 M C 0.380 176.387 176.300 -0.488 0.000 1.134 222 M CA -0.161 54.656 55.300 -0.806 0.000 1.171 222 M CB 0.053 32.222 32.600 -0.718 0.000 1.413 222 M HN 0.260 nan 8.290 nan 0.000 0.467 223 D N 0.404 120.477 120.400 -0.545 0.000 2.399 223 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 223 D C 1.236 177.376 176.300 -0.267 0.000 1.133 223 D CA 0.477 54.240 54.000 -0.395 0.000 0.890 223 D CB 1.082 41.498 40.800 -0.640 0.000 1.201 223 D HN 0.607 nan 8.370 nan 0.000 0.432 224 G N 2.599 111.285 108.800 -0.190 0.000 2.553 224 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.218 224 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.218 224 G C 1.224 176.062 174.900 -0.103 0.000 1.195 224 G CA 1.122 46.144 45.100 -0.129 0.000 0.779 224 G HN 0.768 nan 8.290 nan 0.000 0.577 225 E N -0.141 120.009 120.200 -0.083 0.000 2.110 225 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 225 E C 2.623 179.255 176.600 0.054 0.000 0.988 225 E CA 1.178 57.567 56.400 -0.018 0.000 0.804 225 E CB -0.111 29.578 29.700 -0.017 0.000 0.745 225 E HN 0.279 nan 8.360 nan 0.000 0.458 226 V N 1.258 121.183 119.914 0.018 0.000 2.343 226 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 226 V C 2.500 178.560 176.094 -0.057 0.000 1.051 226 V CA 1.734 64.048 62.300 0.023 0.000 1.036 226 V CB -0.777 30.990 31.823 -0.093 0.000 0.654 226 V HN 0.462 nan 8.190 nan 0.000 0.451 227 A N -0.002 122.738 122.820 -0.133 0.000 1.883 227 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 227 A C 2.288 179.789 177.584 -0.138 0.000 1.186 227 A CA 2.153 54.100 52.037 -0.151 0.000 0.624 227 A CB -0.441 18.465 19.000 -0.157 0.000 0.822 227 A HN 0.562 nan 8.150 nan 0.000 0.444 228 K N -0.356 119.985 120.400 -0.099 0.000 2.026 228 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 228 K C 2.307 178.868 176.600 -0.064 0.000 1.048 228 K CA 1.194 57.423 56.287 -0.096 0.000 0.929 228 K CB -0.353 32.110 32.500 -0.062 0.000 0.713 228 K HN 0.423 nan 8.250 nan 0.000 0.439 229 A N 0.945 123.786 122.820 0.034 0.000 1.972 229 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 229 A C 2.189 179.834 177.584 0.101 0.000 1.169 229 A CA 1.887 54.003 52.037 0.132 0.000 0.635 229 A CB -0.863 18.317 19.000 0.300 0.000 0.810 229 A HN 0.250 nan 8.150 nan 0.000 0.446 230 T N -0.504 114.038 114.554 -0.020 0.000 2.777 230 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 230 T C 2.078 176.395 174.700 -0.639 0.000 1.040 230 T CA 1.602 63.529 62.100 -0.290 0.000 1.141 230 T CB -0.226 68.544 68.868 -0.163 0.000 0.868 230 T HN 0.695 nan 8.240 nan 0.000 0.444 231 Q N 0.868 120.401 119.800 -0.446 0.000 2.124 231 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 231 Q C 2.317 178.057 176.000 -0.433 0.000 0.977 231 Q CA 1.428 56.855 55.803 -0.627 0.000 0.850 231 Q CB -0.085 28.241 28.738 -0.686 0.000 0.901 231 Q HN 0.433 nan 8.270 nan 0.000 0.429 232 K N 0.088 120.346 120.400 -0.237 0.000 2.025 232 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 232 K C 1.977 178.594 176.600 0.029 0.000 1.049 232 K CA 1.544 57.790 56.287 -0.068 0.000 0.933 232 K CB -0.356 32.154 32.500 0.016 0.000 0.714 232 K HN 0.386 nan 8.250 nan 0.000 0.438 233 F N -0.189 119.779 119.950 0.029 0.000 2.325 233 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 233 F C 1.545 177.395 175.800 0.083 0.000 1.090 233 F CA 0.342 58.373 58.000 0.052 0.000 1.392 233 F CB -0.290 38.731 39.000 0.035 0.000 1.053 233 F HN -0.112 nan 8.300 nan 0.000 0.521 234 L N 0.866 121.852 121.223 -0.395 0.000 2.109 234 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 234 L C 2.769 179.734 176.870 0.158 0.000 1.086 234 L CA 1.391 56.175 54.840 -0.094 0.000 0.760 234 L CB -0.591 41.424 42.059 -0.075 0.000 0.910 234 L HN 0.222 nan 8.230 nan 0.000 0.437 235 K N 0.929 121.449 120.400 0.199 0.000 2.097 235 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 235 K C 2.182 178.869 176.600 0.146 0.000 1.050 235 K CA 1.376 57.808 56.287 0.241 0.000 0.938 235 K CB 0.059 32.665 32.500 0.177 0.000 0.718 235 K HN 0.096 nan 8.250 nan 0.000 0.442 236 K N 0.638 121.120 120.400 0.137 0.000 2.211 236 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 236 K C 1.563 178.246 176.600 0.139 0.000 1.050 236 K CA 1.277 57.645 56.287 0.135 0.000 0.945 236 K CB 0.150 32.745 32.500 0.158 0.000 0.732 236 K HN 0.251 nan 8.250 nan 0.000 0.451 237 Q N -1.140 118.751 119.800 0.151 0.000 2.444 237 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 237 Q C 0.626 176.675 176.000 0.081 0.000 0.948 237 Q CA 0.520 56.395 55.803 0.121 0.000 0.946 237 Q CB 0.797 29.609 28.738 0.123 0.000 1.027 237 Q HN 0.625 nan 8.270 nan 0.000 0.513 238 G N -0.104 108.743 108.800 0.078 0.000 2.229 238 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.189 238 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.189 238 G C -0.300 174.603 174.900 0.006 0.000 1.000 238 G CA -0.647 44.481 45.100 0.046 0.000 0.663 238 G HN 0.119 nan 8.290 nan 0.000 0.493 239 L N 2.348 123.562 121.223 -0.014 0.000 2.380 239 L HA 0.542 4.881 4.340 -0.000 0.000 0.273 239 L C -0.251 176.497 176.870 -0.202 0.000 1.138 239 L CA -0.135 54.599 54.840 -0.175 0.000 0.832 239 L CB 0.911 42.775 42.059 -0.326 0.000 1.124 239 L HN 0.042 nan 8.230 nan 0.000 0.454 240 D N 2.527 122.762 120.400 -0.275 0.000 2.168 240 D HA 0.447 5.087 4.640 -0.000 0.000 0.246 240 D C -0.755 175.359 176.300 -0.311 0.000 1.050 240 D CA 0.054 53.967 54.000 -0.145 0.000 0.857 240 D CB 1.154 41.911 40.800 -0.072 0.000 1.169 240 D HN 0.067 nan 8.370 nan 0.000 0.453 241 F N 0.733 120.675 119.950 -0.014 0.000 2.508 241 F HA 0.403 4.930 4.527 -0.000 0.000 0.325 241 F C 0.800 176.593 175.800 -0.012 0.000 1.090 241 F CA -0.810 57.180 58.000 -0.015 0.000 0.945 241 F CB 1.779 40.762 39.000 -0.027 0.000 1.156 241 F HN -0.137 nan 8.300 nan 0.000 0.463 242 K N 4.344 124.849 120.400 0.175 0.000 2.624 242 K HA 0.432 4.752 4.320 -0.000 0.000 0.200 242 K C -1.040 175.620 176.600 0.099 0.000 1.036 242 K CA -0.264 56.083 56.287 0.101 0.000 1.029 242 K CB 0.984 33.517 32.500 0.055 0.000 1.317 242 K HN 0.491 nan 8.250 nan 0.000 0.555 243 L N 0.612 121.883 121.223 0.081 0.000 2.466 243 L HA 0.175 4.515 4.340 -0.000 0.000 0.257 243 L C 0.738 177.599 176.870 -0.015 0.000 1.189 243 L CA -0.331 54.528 54.840 0.032 0.000 0.813 243 L CB 0.739 42.792 42.059 -0.009 0.000 1.118 243 L HN 0.588 nan 8.230 nan 0.000 0.471 244 S N -0.030 115.623 115.700 -0.078 0.000 3.550 244 S HA -0.154 4.315 4.470 -0.000 0.000 0.372 244 S C -0.263 174.301 174.600 -0.060 0.000 0.966 244 S CA 0.757 58.862 58.200 -0.157 0.000 1.229 244 S CB -1.224 61.894 63.200 -0.138 0.000 0.917 244 S HN 0.820 nan 8.310 nan 0.000 0.496 245 T N 1.564 116.130 114.554 0.020 0.000 3.071 245 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 245 T C -0.483 174.328 174.700 0.187 0.000 1.042 245 T CA -1.065 61.089 62.100 0.090 0.000 1.028 245 T CB 1.726 70.633 68.868 0.066 0.000 1.068 245 T HN 0.494 nan 8.240 nan 0.000 0.451 246 K N 1.097 121.637 120.400 0.233 0.000 2.259 246 K HA 0.814 5.134 4.320 -0.000 0.000 0.252 246 K C -0.496 176.197 176.600 0.154 0.000 0.936 246 K CA -0.958 55.485 56.287 0.260 0.000 0.810 246 K CB 2.141 34.844 32.500 0.337 0.000 1.143 246 K HN 0.341 nan 8.250 nan 0.000 0.427 247 V N 3.712 123.695 119.914 0.115 0.000 2.686 247 V HA 0.087 4.207 4.120 -0.000 0.000 0.295 247 V C 0.334 176.480 176.094 0.087 0.000 1.055 247 V CA -0.148 62.156 62.300 0.006 0.000 1.050 247 V CB 0.687 32.395 31.823 -0.191 0.000 0.984 247 V HN 0.870 nan 8.190 nan 0.000 0.482 248 I N 4.305 124.905 120.570 0.049 0.000 3.300 248 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 248 I C 0.807 176.984 176.117 0.101 0.000 1.172 248 I CA 1.290 62.667 61.300 0.128 0.000 1.431 248 I CB 0.319 38.370 38.000 0.085 0.000 1.240 248 I HN 0.840 nan 8.210 nan 0.000 0.453 249 S N -0.349 115.339 115.700 -0.020 0.000 2.615 249 S HA 0.912 5.382 4.470 -0.000 0.000 0.269 249 S C -1.106 173.436 174.600 -0.097 0.000 1.161 249 S CA -0.176 58.001 58.200 -0.039 0.000 0.817 249 S CB 1.795 65.006 63.200 0.019 0.000 1.131 249 S HN 0.433 nan 8.310 nan 0.000 0.467 250 A N 0.785 123.553 122.820 -0.087 0.000 2.594 250 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 250 A C -1.504 176.049 177.584 -0.051 0.000 1.056 250 A CA -0.824 51.163 52.037 -0.083 0.000 0.693 250 A CB 1.393 20.315 19.000 -0.131 0.000 1.278 250 A HN 0.877 nan 8.150 nan 0.000 0.408 251 K N 0.670 121.047 120.400 -0.039 0.000 2.568 251 K HA 0.416 4.736 4.320 -0.000 0.000 0.273 251 K C -0.814 175.772 176.600 -0.024 0.000 0.951 251 K CA -0.845 55.427 56.287 -0.024 0.000 0.854 251 K CB 2.495 34.987 32.500 -0.012 0.000 1.424 251 K HN 0.775 nan 8.250 nan 0.000 0.427 252 R N 1.237 121.725 120.500 -0.020 0.000 2.679 252 R HA 0.158 4.498 4.340 -0.000 0.000 0.269 252 R C 0.038 176.328 176.300 -0.015 0.000 1.076 252 R CA -0.226 55.862 56.100 -0.020 0.000 1.160 252 R CB 0.320 30.610 30.300 -0.017 0.000 1.054 252 R HN 0.441 nan 8.270 nan 0.000 0.507 253 N N 1.362 120.052 118.700 -0.016 0.000 2.640 253 N HA 0.047 4.786 4.740 -0.000 0.000 0.262 253 N C -1.069 174.433 175.510 -0.012 0.000 1.174 253 N CA -0.143 52.899 53.050 -0.013 0.000 0.791 253 N CB 1.085 39.564 38.487 -0.013 0.000 1.279 253 N HN 0.453 nan 8.380 nan 0.000 0.535 254 D N 0.667 121.061 120.400 -0.010 0.000 2.350 254 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 254 D C 0.833 177.128 176.300 -0.008 0.000 0.968 254 D CA 0.854 54.848 54.000 -0.009 0.000 0.894 254 D CB 0.591 41.386 40.800 -0.007 0.000 0.909 254 D HN 0.500 nan 8.370 nan 0.000 0.520 255 D N 0.635 121.031 120.400 -0.008 0.000 2.106 255 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 255 D C 1.530 177.825 176.300 -0.008 0.000 0.977 255 D CA 0.823 54.819 54.000 -0.007 0.000 0.844 255 D CB -0.027 40.770 40.800 -0.006 0.000 1.002 255 D HN 0.199 nan 8.370 nan 0.000 0.461 256 K N 0.253 120.647 120.400 -0.009 0.000 2.444 256 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 256 K C -0.402 176.190 176.600 -0.013 0.000 1.024 256 K CA -0.122 56.158 56.287 -0.010 0.000 1.077 256 K CB 0.107 32.600 32.500 -0.011 0.000 0.833 256 K HN 0.007 nan 8.250 nan 0.000 0.517 257 N N 0.642 119.333 118.700 -0.014 0.000 2.671 257 N HA -0.176 4.564 4.740 -0.000 0.000 0.261 257 N C -1.316 174.182 175.510 -0.021 0.000 1.053 257 N CA 0.576 53.616 53.050 -0.017 0.000 0.732 257 N CB -0.761 37.717 38.487 -0.015 0.000 0.887 257 N HN 0.054 nan 8.380 nan 0.000 0.546 258 V N -0.689 119.211 119.914 -0.022 0.000 3.282 258 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 258 V C -1.152 174.925 176.094 -0.029 0.000 1.451 258 V CA -0.808 61.476 62.300 -0.027 0.000 1.062 258 V CB 2.505 34.313 31.823 -0.024 0.000 1.128 258 V HN -0.098 nan 8.190 nan 0.000 0.456 259 V N 2.820 122.713 119.914 -0.035 0.000 2.398 259 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 259 V C -0.265 175.806 176.094 -0.037 0.000 1.026 259 V CA -0.500 61.777 62.300 -0.038 0.000 0.868 259 V CB 1.539 33.333 31.823 -0.049 0.000 0.982 259 V HN 0.902 nan 8.190 nan 0.000 0.443 260 E N 5.281 125.461 120.200 -0.033 0.000 2.115 260 E HA 0.535 4.885 4.350 -0.000 0.000 0.282 260 E C -0.944 175.633 176.600 -0.038 0.000 0.987 260 E CA -0.213 56.169 56.400 -0.030 0.000 0.797 260 E CB 1.567 31.254 29.700 -0.021 0.000 1.086 260 E HN 0.535 nan 8.360 nan 0.000 0.397 261 I N 2.389 122.935 120.570 -0.041 0.000 2.562 261 I HA 0.370 4.540 4.170 -0.000 0.000 0.301 261 I C -0.529 175.567 176.117 -0.036 0.000 1.003 261 I CA -1.187 60.081 61.300 -0.052 0.000 1.127 261 I CB 1.847 39.810 38.000 -0.062 0.000 1.304 261 I HN 0.184 nan 8.210 nan 0.000 0.446 262 V N 5.862 125.753 119.914 -0.037 0.000 2.531 262 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 262 V C -0.176 175.913 176.094 -0.008 0.000 1.034 262 V CA -0.592 61.699 62.300 -0.014 0.000 0.865 262 V CB 1.931 33.753 31.823 -0.001 0.000 0.995 262 V HN 0.557 nan 8.190 nan 0.000 0.424 263 V N 1.617 121.535 119.914 0.007 0.000 3.126 263 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 263 V C -0.748 175.372 176.094 0.042 0.000 1.138 263 V CA -0.758 61.557 62.300 0.026 0.000 1.034 263 V CB 2.271 34.107 31.823 0.022 0.000 1.075 263 V HN 0.885 nan 8.190 nan 0.000 0.442 264 E N 1.003 121.243 120.200 0.066 0.000 2.241 264 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 264 E C -1.583 175.061 176.600 0.072 0.000 0.882 264 E CA -0.620 55.821 56.400 0.068 0.000 0.769 264 E CB 1.742 31.491 29.700 0.082 0.000 1.185 264 E HN 0.923 nan 8.360 nan 0.000 0.415 265 D N 3.383 123.812 120.400 0.049 0.000 2.346 265 D HA 0.009 4.649 4.640 -0.000 0.000 0.260 265 D C 0.558 176.881 176.300 0.037 0.000 1.252 265 D CA 0.375 54.396 54.000 0.036 0.000 0.895 265 D CB 1.292 42.105 40.800 0.022 0.000 1.097 265 D HN 0.409 nan 8.370 nan 0.000 0.489 266 T N 3.812 118.385 114.554 0.032 0.000 2.897 266 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 266 T C 1.641 176.342 174.700 0.002 0.000 1.084 266 T CA 0.907 63.023 62.100 0.026 0.000 1.123 266 T CB 0.233 69.072 68.868 -0.049 0.000 0.865 266 T HN 0.359 nan 8.240 nan 0.000 0.496 267 K N 0.770 121.164 120.400 -0.010 0.000 2.137 267 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 267 K C 2.439 179.040 176.600 0.002 0.000 1.052 267 K CA 1.288 57.568 56.287 -0.012 0.000 0.961 267 K CB -0.451 32.038 32.500 -0.019 0.000 0.741 267 K HN 0.524 nan 8.250 nan 0.000 0.452 268 T N -2.734 111.825 114.554 0.009 0.000 3.023 268 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 268 T C 0.351 175.063 174.700 0.019 0.000 1.038 268 T CA 0.016 62.123 62.100 0.012 0.000 0.962 268 T CB -0.256 68.618 68.868 0.011 0.000 1.018 268 T HN 0.259 nan 8.240 nan 0.000 0.521 269 N N 0.445 119.161 118.700 0.027 0.000 2.753 269 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 269 N C -0.781 174.748 175.510 0.032 0.000 1.097 269 N CA 0.659 53.730 53.050 0.035 0.000 0.786 269 N CB -0.990 37.516 38.487 0.031 0.000 1.137 269 N HN 0.543 nan 8.380 nan 0.000 0.566 270 K N 1.035 121.452 120.400 0.028 0.000 2.138 270 K HA 0.367 4.687 4.320 -0.000 0.000 0.263 270 K C -0.079 176.538 176.600 0.028 0.000 0.965 270 K CA -0.433 55.869 56.287 0.024 0.000 0.868 270 K CB 1.417 33.928 32.500 0.018 0.000 1.083 270 K HN 0.090 nan 8.250 nan 0.000 0.443 271 Q N 1.234 121.049 119.800 0.026 0.000 2.205 271 Q HA 0.277 4.617 4.340 -0.000 0.000 0.249 271 Q C -0.808 175.203 176.000 0.019 0.000 0.948 271 Q CA -0.608 55.211 55.803 0.026 0.000 0.895 271 Q CB 1.798 30.552 28.738 0.027 0.000 1.249 271 Q HN 0.504 nan 8.270 nan 0.000 0.458 272 E N 0.866 121.076 120.200 0.017 0.000 2.340 272 E HA 0.270 4.619 4.350 -0.000 0.000 0.273 272 E C -1.293 175.310 176.600 0.005 0.000 0.891 272 E CA -0.751 55.655 56.400 0.010 0.000 0.757 272 E CB 1.408 31.115 29.700 0.011 0.000 1.231 272 E HN 0.469 nan 8.360 nan 0.000 0.439 273 N N 2.973 121.674 118.700 0.001 0.000 2.438 273 N HA 0.356 5.096 4.740 -0.000 0.000 0.282 273 N C -1.040 174.465 175.510 -0.009 0.000 1.037 273 N CA -0.326 52.721 53.050 -0.005 0.000 0.942 273 N CB 1.063 39.548 38.487 -0.004 0.000 1.136 273 N HN 0.289 nan 8.380 nan 0.000 0.481 274 L N 0.920 122.133 121.223 -0.016 0.000 2.301 274 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 274 L C 0.189 177.044 176.870 -0.025 0.000 1.016 274 L CA -0.552 54.276 54.840 -0.020 0.000 0.821 274 L CB 1.412 43.456 42.059 -0.025 0.000 1.346 274 L HN 0.493 nan 8.230 nan 0.000 0.429 275 E N 0.157 120.341 120.200 -0.027 0.000 2.308 275 E HA 0.831 5.181 4.350 -0.000 0.000 0.275 275 E C -1.848 174.731 176.600 -0.034 0.000 0.890 275 E CA -0.705 55.678 56.400 -0.029 0.000 0.754 275 E CB 2.440 32.127 29.700 -0.022 0.000 1.207 275 E HN 0.712 nan 8.360 nan 0.000 0.426 276 A N 2.975 125.772 122.820 -0.039 0.000 2.577 276 A HA 0.350 4.670 4.320 -0.000 0.000 0.297 276 A C -0.300 177.255 177.584 -0.048 0.000 1.060 276 A CA -0.572 51.438 52.037 -0.045 0.000 0.697 276 A CB 1.369 20.337 19.000 -0.053 0.000 1.281 276 A HN 0.632 nan 8.150 nan 0.000 0.402 277 E N -0.116 120.055 120.200 -0.049 0.000 2.153 277 E HA 0.059 4.408 4.350 -0.000 0.000 0.194 277 E C 0.256 176.817 176.600 -0.065 0.000 0.988 277 E CA 1.723 58.092 56.400 -0.051 0.000 0.811 277 E CB 0.030 29.699 29.700 -0.051 0.000 0.746 277 E HN 0.460 nan 8.360 nan 0.000 0.466 278 V N 0.734 120.601 119.914 -0.080 0.000 2.760 278 V HA 0.337 4.457 4.120 -0.000 0.000 0.309 278 V C -1.238 174.803 176.094 -0.089 0.000 1.077 278 V CA -1.053 61.190 62.300 -0.094 0.000 0.910 278 V CB 2.124 33.864 31.823 -0.138 0.000 1.008 278 V HN -0.012 nan 8.190 nan 0.000 0.424 279 L N 5.162 126.337 121.223 -0.080 0.000 2.333 279 L HA 0.655 4.995 4.340 -0.000 0.000 0.280 279 L C -0.959 175.870 176.870 -0.068 0.000 1.004 279 L CA -0.140 54.654 54.840 -0.076 0.000 0.820 279 L CB 1.446 43.458 42.059 -0.079 0.000 1.247 279 L HN 0.678 nan 8.230 nan 0.000 0.416 280 L N 6.159 127.347 121.223 -0.058 0.000 2.287 280 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 280 L C -1.064 175.793 176.870 -0.023 0.000 1.022 280 L CA -0.754 54.065 54.840 -0.034 0.000 0.814 280 L CB 1.670 43.718 42.059 -0.017 0.000 1.217 280 L HN 0.451 nan 8.230 nan 0.000 0.420 281 V N 5.205 125.114 119.914 -0.009 0.000 2.334 281 V HA 0.418 4.538 4.120 -0.000 0.000 0.267 281 V C 0.595 176.718 176.094 0.048 0.000 1.040 281 V CA -0.209 62.097 62.300 0.010 0.000 0.866 281 V CB 0.964 32.800 31.823 0.022 0.000 1.019 281 V HN 0.860 nan 8.190 nan 0.000 0.468 282 A N 4.189 127.046 122.820 0.062 0.000 3.129 282 A HA 0.468 4.788 4.320 -0.000 0.000 0.282 282 A C 0.703 178.345 177.584 0.098 0.000 0.948 282 A CA -0.004 52.080 52.037 0.077 0.000 1.027 282 A CB 0.616 19.660 19.000 0.072 0.000 1.123 282 A HN 0.993 nan 8.150 nan 0.000 0.485 283 V N -2.664 117.321 119.914 0.118 0.000 3.630 283 V HA 0.556 4.676 4.120 -0.000 0.000 0.273 283 V C 0.844 176.998 176.094 0.101 0.000 1.248 283 V CA 0.533 62.911 62.300 0.130 0.000 1.170 283 V CB -1.278 30.657 31.823 0.188 0.000 0.899 283 V HN 1.666 nan 8.190 nan 0.000 0.457 284 G N 0.061 108.917 108.800 0.093 0.000 2.343 284 G HA2 0.173 4.133 3.960 -0.000 0.000 0.465 284 G HA3 0.173 4.133 3.960 -0.000 0.000 0.465 284 G C -0.980 173.965 174.900 0.075 0.000 1.282 284 G CA -0.839 44.311 45.100 0.082 0.000 0.996 284 G HN 0.444 nan 8.290 nan 0.000 0.521 285 R N -0.475 120.068 120.500 0.071 0.000 2.795 285 R HA 0.790 5.130 4.340 -0.000 0.000 0.275 285 R C 0.132 176.474 176.300 0.070 0.000 0.981 285 R CA -0.988 55.153 56.100 0.068 0.000 0.917 285 R CB 2.396 32.734 30.300 0.063 0.000 1.202 285 R HN 0.908 nan 8.270 nan 0.000 0.469 286 R N 0.380 120.926 120.500 0.077 0.000 2.808 286 R HA 0.568 4.908 4.340 -0.000 0.000 0.272 286 R C -3.004 173.358 176.300 0.103 0.000 0.995 286 R CA -2.287 53.861 56.100 0.081 0.000 0.917 286 R CB 1.469 31.812 30.300 0.071 0.000 1.217 286 R HN 0.223 nan 8.270 nan 0.000 0.471 287 P HA -0.096 nan 4.420 nan 0.000 0.266 287 P C -1.638 175.754 177.300 0.153 0.000 1.193 287 P CA 0.224 63.387 63.100 0.105 0.000 0.770 287 P CB 0.142 31.881 31.700 0.065 0.000 0.836 288 Y N 3.893 124.207 120.300 0.025 0.000 2.338 288 Y HA 0.491 5.040 4.550 -0.000 0.000 0.333 288 Y C 0.548 176.467 175.900 0.031 0.000 0.968 288 Y CA -0.440 57.675 58.100 0.027 0.000 1.123 288 Y CB 0.887 39.362 38.460 0.026 0.000 1.165 288 Y HN 0.300 nan 8.280 nan 0.000 0.452 289 I N 2.186 122.500 120.570 -0.428 0.000 4.390 289 I HA 0.617 4.787 4.170 -0.000 0.000 0.334 289 I C 0.134 176.023 176.117 -0.380 0.000 1.379 289 I CA -0.530 60.610 61.300 -0.267 0.000 1.197 289 I CB 0.226 38.166 38.000 -0.101 0.000 1.396 289 I HN 0.567 nan 8.210 nan 0.000 0.511 290 A N 1.760 124.110 122.820 -0.783 0.000 2.546 290 A HA 0.444 4.764 4.320 -0.000 0.000 0.243 290 A C 1.615 179.067 177.584 -0.220 0.000 1.063 290 A CA 0.969 52.722 52.037 -0.472 0.000 0.757 290 A CB -0.574 18.120 19.000 -0.510 0.000 0.991 290 A HN 1.396 nan 8.150 nan 0.000 0.503 291 G N 1.061 109.812 108.800 -0.082 0.000 2.168 291 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 291 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 291 G C 0.700 175.612 174.900 0.020 0.000 0.977 291 G CA 0.418 45.515 45.100 -0.005 0.000 0.659 291 G HN 1.253 nan 8.290 nan 0.000 0.533 292 L N 0.704 121.938 121.223 0.017 0.000 2.418 292 L HA 0.363 4.703 4.340 -0.000 0.000 0.218 292 L C 1.936 178.913 176.870 0.179 0.000 1.125 292 L CA 2.298 57.188 54.840 0.084 0.000 0.835 292 L CB -1.176 40.941 42.059 0.098 0.000 0.953 292 L HN 1.409 nan 8.230 nan 0.000 0.454 293 G N -0.170 108.701 108.800 0.120 0.000 2.198 293 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 293 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 293 G C 1.150 176.140 174.900 0.150 0.000 1.025 293 G CA 0.784 45.965 45.100 0.136 0.000 0.769 293 G HN 0.645 nan 8.290 nan 0.000 0.507 294 A N 0.253 123.137 122.820 0.107 0.000 1.972 294 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 294 A C 2.259 179.805 177.584 -0.064 0.000 1.169 294 A CA 2.084 54.108 52.037 -0.021 0.000 0.635 294 A CB -0.195 18.806 19.000 0.002 0.000 0.810 294 A HN 0.912 nan 8.150 nan 0.000 0.446 295 E N 0.989 121.176 120.200 -0.022 0.000 2.208 295 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 295 E C 1.548 178.139 176.600 -0.015 0.000 0.988 295 E CA 1.349 57.736 56.400 -0.022 0.000 0.828 295 E CB -0.464 29.228 29.700 -0.014 0.000 0.763 295 E HN 0.629 nan 8.360 nan 0.000 0.478 296 K N 0.936 121.333 120.400 -0.004 0.000 2.032 296 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 296 K C 2.330 178.924 176.600 -0.010 0.000 1.048 296 K CA 2.081 58.371 56.287 0.005 0.000 0.927 296 K CB -0.416 32.103 32.500 0.032 0.000 0.712 296 K HN 0.399 nan 8.250 nan 0.000 0.441 297 I N -3.082 117.456 120.570 -0.054 0.000 3.875 297 I HA 0.297 4.467 4.170 -0.000 0.000 0.329 297 I C 0.434 176.593 176.117 0.070 0.000 1.295 297 I CA 0.042 61.317 61.300 -0.042 0.000 1.129 297 I CB 0.156 38.013 38.000 -0.238 0.000 1.008 297 I HN 0.155 nan 8.210 nan 0.000 0.413 298 G N 2.565 111.369 108.800 0.007 0.000 2.314 298 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.292 298 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.292 298 G C -0.288 174.591 174.900 -0.036 0.000 1.059 298 G CA -0.179 44.919 45.100 -0.004 0.000 0.982 298 G HN 0.296 nan 8.290 nan 0.000 0.505 299 L N 0.242 121.430 121.223 -0.059 0.000 2.439 299 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 299 L C 1.046 177.864 176.870 -0.087 0.000 1.179 299 L CA -0.153 54.634 54.840 -0.088 0.000 0.828 299 L CB 1.000 42.995 42.059 -0.107 0.000 1.106 299 L HN 0.457 nan 8.230 nan 0.000 0.467 300 E N 1.908 122.045 120.200 -0.104 0.000 2.290 300 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 300 E C -1.427 175.137 176.600 -0.060 0.000 1.035 300 E CA -0.285 56.067 56.400 -0.080 0.000 0.873 300 E CB 0.718 30.367 29.700 -0.086 0.000 1.029 300 E HN 0.358 nan 8.360 nan 0.000 0.419 301 V N 5.362 125.253 119.914 -0.038 0.000 2.531 301 V HA 0.117 4.237 4.120 -0.000 0.000 0.301 301 V C -0.112 175.986 176.094 0.005 0.000 1.034 301 V CA -0.968 61.318 62.300 -0.023 0.000 0.865 301 V CB 1.715 33.523 31.823 -0.024 0.000 0.995 301 V HN 0.818 nan 8.190 nan 0.000 0.424 302 D N 4.038 124.462 120.400 0.040 0.000 2.414 302 D HA 0.155 4.795 4.640 -0.000 0.000 0.259 302 D C 0.868 177.193 176.300 0.042 0.000 1.269 302 D CA -0.560 53.478 54.000 0.064 0.000 1.028 302 D CB 0.812 41.697 40.800 0.142 0.000 1.093 302 D HN 0.154 nan 8.370 nan 0.000 0.545 303 K N -1.173 119.249 120.400 0.036 0.000 2.280 303 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 303 K C 1.748 178.362 176.600 0.024 0.000 1.047 303 K CA 0.841 57.140 56.287 0.020 0.000 0.942 303 K CB 0.066 32.572 32.500 0.010 0.000 0.739 303 K HN 0.273 nan 8.250 nan 0.000 0.457 304 R N -1.151 119.376 120.500 0.044 0.000 2.297 304 R HA 0.147 4.487 4.340 -0.000 0.000 0.197 304 R C 0.925 177.253 176.300 0.047 0.000 0.943 304 R CA 0.819 56.947 56.100 0.048 0.000 1.038 304 R CB 0.195 30.540 30.300 0.074 0.000 0.957 304 R HN 0.355 nan 8.270 nan 0.000 0.484 305 G N 1.643 110.467 108.800 0.039 0.000 2.157 305 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 305 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 305 G C 0.028 174.943 174.900 0.024 0.000 0.982 305 G CA -0.111 45.002 45.100 0.023 0.000 0.650 305 G HN 0.282 nan 8.290 nan 0.000 0.527 306 R N -0.394 120.132 120.500 0.045 0.000 2.459 306 R HA 0.603 4.943 4.340 -0.000 0.000 0.281 306 R C 0.457 176.724 176.300 -0.056 0.000 1.050 306 R CA -0.652 55.457 56.100 0.014 0.000 1.055 306 R CB 0.906 31.256 30.300 0.083 0.000 1.045 306 R HN 0.200 nan 8.270 nan 0.000 0.495 307 L N 3.206 124.355 121.223 -0.123 0.000 2.325 307 L HA 0.155 4.495 4.340 -0.000 0.000 0.284 307 L C -0.133 176.545 176.870 -0.320 0.000 1.089 307 L CA -0.564 54.187 54.840 -0.148 0.000 0.836 307 L CB 1.009 43.011 42.059 -0.095 0.000 1.184 307 L HN 0.333 nan 8.230 nan 0.000 0.444 308 V N 5.655 125.421 119.914 -0.246 0.000 2.655 308 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 308 V C 0.413 176.349 176.094 -0.264 0.000 1.044 308 V CA 0.226 62.350 62.300 -0.294 0.000 1.095 308 V CB 0.777 32.598 31.823 -0.003 0.000 0.952 308 V HN 0.624 nan 8.190 nan 0.000 0.485 309 I N 0.925 121.317 120.570 -0.297 0.000 3.174 309 I HA 0.776 4.946 4.170 -0.000 0.000 0.313 309 I C -0.825 175.277 176.117 -0.024 0.000 1.155 309 I CA -1.112 60.107 61.300 -0.135 0.000 0.977 309 I CB 2.430 40.352 38.000 -0.130 0.000 1.248 309 I HN 0.580 nan 8.210 nan 0.000 0.453 310 D N 0.846 121.222 120.400 -0.041 0.000 2.529 310 D HA 0.112 4.752 4.640 -0.000 0.000 0.273 310 D C 0.425 176.649 176.300 -0.125 0.000 1.197 310 D CA -0.368 53.605 54.000 -0.044 0.000 1.070 310 D CB 0.430 41.205 40.800 -0.042 0.000 1.134 310 D HN 0.718 nan 8.370 nan 0.000 0.590 311 D N -1.463 118.855 120.400 -0.137 0.000 2.403 311 D HA -0.190 4.450 4.640 -0.000 0.000 0.227 311 D C 0.840 176.934 176.300 -0.343 0.000 0.995 311 D CA 0.615 54.476 54.000 -0.233 0.000 0.928 311 D CB -0.012 40.706 40.800 -0.136 0.000 0.887 311 D HN 0.276 nan 8.370 nan 0.000 0.529 312 Q N -1.330 118.321 119.800 -0.250 0.000 2.179 312 Q HA 0.249 4.589 4.340 -0.000 0.000 0.213 312 Q C -0.304 175.680 176.000 -0.027 0.000 0.833 312 Q CA -0.342 55.372 55.803 -0.148 0.000 0.990 312 Q CB -0.307 28.438 28.738 0.012 0.000 1.132 312 Q HN 0.227 nan 8.270 nan 0.000 0.493 313 F N -1.614 118.349 119.950 0.021 0.000 2.914 313 F HA -0.310 4.216 4.527 -0.001 0.000 0.304 313 F C -0.120 175.672 175.800 -0.014 0.000 0.712 313 F CA 0.202 58.202 58.000 -0.001 0.000 1.211 313 F CB -1.564 37.443 39.000 0.010 0.000 1.515 313 F HN 0.129 nan 8.300 nan 0.000 0.350 314 N N 1.408 120.163 118.700 0.092 0.000 2.514 314 N HA 0.373 5.113 4.740 -0.000 0.000 0.277 314 N C 0.446 175.955 175.510 -0.002 0.000 1.126 314 N CA 0.592 53.672 53.050 0.051 0.000 0.978 314 N CB 1.487 39.989 38.487 0.026 0.000 1.106 314 N HN 0.314 nan 8.380 nan 0.000 0.461 315 S N 1.371 117.065 115.700 -0.010 0.000 2.552 315 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 315 S C 1.190 175.704 174.600 -0.143 0.000 1.168 315 S CA -0.400 57.763 58.200 -0.061 0.000 1.026 315 S CB 0.510 63.702 63.200 -0.012 0.000 1.120 315 S HN 0.637 nan 8.310 nan 0.000 0.514 316 K N -0.600 119.626 120.400 -0.289 0.000 2.504 316 K HA 0.048 4.368 4.320 -0.000 0.000 0.195 316 K C -0.847 175.389 176.600 -0.607 0.000 1.036 316 K CA 0.542 56.548 56.287 -0.467 0.000 0.984 316 K CB -0.502 31.615 32.500 -0.638 0.000 0.788 316 K HN 0.452 nan 8.250 nan 0.000 0.488 317 F N 1.337 121.180 119.950 -0.177 0.000 2.402 317 F HA 0.337 4.864 4.527 -0.000 0.000 0.355 317 F C -1.811 173.806 175.800 -0.305 0.000 1.123 317 F CA -3.071 54.753 58.000 -0.293 0.000 1.021 317 F CB 1.859 40.580 39.000 -0.465 0.000 1.160 317 F HN -0.218 nan 8.300 nan 0.000 0.451 318 P HA -0.224 nan 4.420 nan 0.000 0.217 318 P C 0.794 178.115 177.300 0.035 0.000 1.148 318 P CA 1.834 64.941 63.100 0.012 0.000 0.834 318 P CB -0.156 31.588 31.700 0.074 0.000 0.783 319 H N -3.124 116.027 119.070 0.133 0.000 2.526 319 H HA 0.334 4.889 4.556 -0.000 0.000 0.274 319 H C 0.299 175.692 175.328 0.108 0.000 0.999 319 H CA -0.277 55.828 56.048 0.095 0.000 1.157 319 H CB -0.851 28.952 29.762 0.068 0.000 1.407 319 H HN 0.085 nan 8.280 nan 0.000 0.568 320 I N 1.831 122.385 120.570 -0.028 0.000 2.437 320 I HA 0.254 4.424 4.170 -0.000 0.000 0.279 320 I C -0.464 175.713 176.117 0.101 0.000 1.028 320 I CA -0.605 60.758 61.300 0.105 0.000 1.142 320 I CB 1.260 39.344 38.000 0.140 0.000 1.266 320 I HN 0.113 nan 8.210 nan 0.000 0.461 321 K N 4.342 124.804 120.400 0.103 0.000 2.095 321 K HA 0.757 5.077 4.320 -0.000 0.000 0.252 321 K C -0.903 175.748 176.600 0.085 0.000 0.977 321 K CA -0.660 55.688 56.287 0.101 0.000 0.900 321 K CB 2.438 34.992 32.500 0.089 0.000 1.060 321 K HN 0.236 nan 8.250 nan 0.000 0.449 322 V N 2.231 122.200 119.914 0.091 0.000 2.709 322 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 322 V C -0.666 175.449 176.094 0.034 0.000 1.062 322 V CA -0.880 61.450 62.300 0.050 0.000 0.901 322 V CB 1.617 33.454 31.823 0.024 0.000 1.003 322 V HN 0.637 nan 8.190 nan 0.000 0.425 323 V N 0.685 120.579 119.914 -0.034 0.000 3.159 323 V HA 1.116 5.236 4.120 -0.000 0.000 0.308 323 V C 0.223 176.290 176.094 -0.044 0.000 1.190 323 V CA 0.053 62.299 62.300 -0.090 0.000 1.037 323 V CB 1.186 32.848 31.823 -0.268 0.000 1.060 323 V HN 2.038 nan 8.190 nan 0.000 0.437 324 G N 1.541 110.323 108.800 -0.030 0.000 2.584 324 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.229 324 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.229 324 G C 0.035 174.949 174.900 0.022 0.000 1.320 324 G CA 0.672 45.764 45.100 -0.015 0.000 0.891 324 G HN 1.075 nan 8.290 nan 0.000 0.573 325 D N -0.699 119.713 120.400 0.020 0.000 2.265 325 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 325 D C 2.371 178.702 176.300 0.053 0.000 0.977 325 D CA 1.320 55.345 54.000 0.041 0.000 0.871 325 D CB -0.005 40.818 40.800 0.039 0.000 0.925 325 D HN 0.560 nan 8.370 nan 0.000 0.485 326 V N -0.856 119.085 119.914 0.044 0.000 3.217 326 V HA -0.027 4.093 4.120 -0.000 0.000 0.264 326 V C 1.070 177.159 176.094 -0.008 0.000 1.135 326 V CA 1.198 63.521 62.300 0.039 0.000 1.142 326 V CB 0.244 32.094 31.823 0.045 0.000 0.754 326 V HN 0.158 nan 8.190 nan 0.000 0.484 327 T N -2.029 112.513 114.554 -0.021 0.000 2.678 327 T HA 0.427 4.777 4.350 -0.000 0.000 0.260 327 T C -0.274 174.432 174.700 0.011 0.000 0.932 327 T CA -0.677 61.341 62.100 -0.137 0.000 1.043 327 T CB 0.817 69.565 68.868 -0.199 0.000 1.413 327 T HN 0.150 nan 8.240 nan 0.000 0.568 328 F N 1.062 121.037 119.950 0.041 0.000 2.535 328 F HA 0.437 4.964 4.527 -0.000 0.000 0.332 328 F C 1.617 177.442 175.800 0.041 0.000 1.208 328 F CA 0.583 58.589 58.000 0.010 0.000 1.330 328 F CB -0.074 38.891 39.000 -0.057 0.000 1.167 328 F HN 0.942 nan 8.300 nan 0.000 0.597 329 G N 0.954 109.900 108.800 0.243 0.000 2.712 329 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.683 329 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.683 329 G C -3.015 171.979 174.900 0.156 0.000 1.320 329 G CA -1.384 43.833 45.100 0.195 0.000 0.847 329 G HN 0.565 nan 8.290 nan 0.000 0.553 330 P HA 0.249 nan 4.420 nan 0.000 0.266 330 P C 0.228 177.554 177.300 0.043 0.000 1.195 330 P CA 0.078 63.226 63.100 0.080 0.000 0.768 330 P CB 0.379 32.112 31.700 0.056 0.000 0.838 331 M N 3.505 123.130 119.600 0.042 0.000 3.422 331 M HA 0.221 4.701 4.480 -0.000 0.000 0.248 331 M C -0.189 176.103 176.300 -0.013 0.000 1.433 331 M CA 0.327 55.642 55.300 0.025 0.000 1.592 331 M CB -0.623 32.007 32.600 0.049 0.000 1.078 331 M HN 0.205 nan 8.290 nan 0.000 0.578 332 L N -0.526 120.642 121.223 -0.091 0.000 2.354 332 L HA 0.634 4.974 4.340 -0.000 0.000 0.264 332 L C 1.082 177.821 176.870 -0.218 0.000 1.008 332 L CA -0.606 54.132 54.840 -0.169 0.000 0.819 332 L CB 1.838 43.687 42.059 -0.351 0.000 1.339 332 L HN 0.483 nan 8.230 nan 0.000 0.420 333 A N 0.441 123.191 122.820 -0.117 0.000 1.902 333 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 333 A C 1.983 179.514 177.584 -0.089 0.000 1.181 333 A CA 1.694 53.694 52.037 -0.062 0.000 0.623 333 A CB -0.816 18.200 19.000 0.027 0.000 0.818 333 A HN 0.943 nan 8.150 nan 0.000 0.443 334 H N -0.990 118.052 119.070 -0.046 0.000 2.457 334 H HA -0.021 4.535 4.556 -0.000 0.000 0.294 334 H C 1.708 176.990 175.328 -0.076 0.000 1.064 334 H CA 1.388 57.398 56.048 -0.063 0.000 1.330 334 H CB -0.338 29.388 29.762 -0.059 0.000 1.395 334 H HN 0.420 nan 8.280 nan 0.000 0.541 335 K N 1.929 122.048 120.400 -0.470 0.000 2.062 335 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 335 K C 2.288 178.792 176.600 -0.160 0.000 1.051 335 K CA 1.211 57.329 56.287 -0.281 0.000 0.941 335 K CB -0.354 31.977 32.500 -0.281 0.000 0.719 335 K HN 0.298 nan 8.250 nan 0.000 0.440 336 A N 1.665 124.393 122.820 -0.152 0.000 1.877 336 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 336 A C 2.031 179.523 177.584 -0.153 0.000 1.186 336 A CA 1.689 53.654 52.037 -0.121 0.000 0.620 336 A CB -0.484 18.455 19.000 -0.103 0.000 0.822 336 A HN 0.519 nan 8.150 nan 0.000 0.443 337 E N -0.629 119.477 120.200 -0.155 0.000 2.058 337 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 337 E C 2.071 178.578 176.600 -0.154 0.000 0.997 337 E CA 1.367 57.660 56.400 -0.178 0.000 0.801 337 E CB -0.221 29.391 29.700 -0.146 0.000 0.746 337 E HN 0.777 nan 8.360 nan 0.000 0.450 338 E N 0.701 120.828 120.200 -0.121 0.000 2.118 338 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 338 E C 1.897 178.413 176.600 -0.141 0.000 0.992 338 E CA 1.200 57.535 56.400 -0.108 0.000 0.804 338 E CB 0.121 29.760 29.700 -0.102 0.000 0.741 338 E HN 0.285 nan 8.360 nan 0.000 0.458 339 E N -0.780 119.310 120.200 -0.184 0.000 2.107 339 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 339 E C 2.109 178.433 176.600 -0.459 0.000 0.982 339 E CA 0.677 56.865 56.400 -0.352 0.000 0.809 339 E CB -0.149 29.375 29.700 -0.294 0.000 0.756 339 E HN 0.350 nan 8.360 nan 0.000 0.459 340 G N 1.851 110.471 108.800 -0.300 0.000 2.446 340 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 340 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 340 G C 1.633 176.410 174.900 -0.205 0.000 1.168 340 G CA 0.679 45.626 45.100 -0.255 0.000 0.771 340 G HN 0.109 nan 8.290 nan 0.000 0.551 341 I N 1.360 121.834 120.570 -0.160 0.000 2.179 341 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 341 I C 3.334 179.402 176.117 -0.081 0.000 1.088 341 I CA 0.946 62.189 61.300 -0.095 0.000 1.357 341 I CB -0.338 37.622 38.000 -0.066 0.000 1.051 341 I HN 0.253 nan 8.210 nan 0.000 0.409 342 A N 1.001 123.756 122.820 -0.107 0.000 1.883 342 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 342 A C 2.578 180.142 177.584 -0.033 0.000 1.186 342 A CA 2.155 54.173 52.037 -0.032 0.000 0.624 342 A CB -0.965 18.078 19.000 0.071 0.000 0.822 342 A HN 0.443 nan 8.150 nan 0.000 0.444 343 A N -0.593 122.085 122.820 -0.236 0.000 1.865 343 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 343 A C 2.257 179.818 177.584 -0.040 0.000 1.191 343 A CA 2.102 54.047 52.037 -0.153 0.000 0.623 343 A CB -1.190 17.620 19.000 -0.317 0.000 0.826 343 A HN 0.493 nan 8.150 nan 0.000 0.444 344 V N 0.136 120.012 119.914 -0.063 0.000 2.332 344 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 344 V C 2.379 178.527 176.094 0.089 0.000 1.055 344 V CA 2.325 64.620 62.300 -0.009 0.000 1.038 344 V CB -0.919 30.906 31.823 0.004 0.000 0.651 344 V HN 0.638 nan 8.190 nan 0.000 0.450 345 E N -0.543 119.699 120.200 0.070 0.000 2.204 345 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 345 E C 2.192 178.861 176.600 0.115 0.000 0.990 345 E CA 1.205 57.661 56.400 0.094 0.000 0.821 345 E CB -0.162 29.567 29.700 0.050 0.000 0.750 345 E HN 0.586 nan 8.360 nan 0.000 0.477 346 M N 0.072 119.738 119.600 0.110 0.000 2.254 346 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 346 M C 2.091 178.479 176.300 0.147 0.000 1.066 346 M CA 1.035 56.419 55.300 0.139 0.000 1.123 346 M CB -0.033 32.664 32.600 0.162 0.000 1.388 346 M HN 0.122 nan 8.290 nan 0.000 0.425 347 L N -0.305 120.996 121.223 0.130 0.000 2.291 347 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 347 L C 2.417 179.477 176.870 0.317 0.000 1.120 347 L CA 0.736 55.657 54.840 0.133 0.000 0.799 347 L CB -0.462 41.551 42.059 -0.075 0.000 0.925 347 L HN 0.210 nan 8.230 nan 0.000 0.446 348 K N 0.286 120.885 120.400 0.332 0.000 2.102 348 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 348 K C 2.000 178.695 176.600 0.159 0.000 1.031 348 K CA 1.738 58.198 56.287 0.289 0.000 0.962 348 K CB -0.315 32.318 32.500 0.221 0.000 0.811 348 K HN 0.161 nan 8.250 nan 0.000 0.453 349 T N -3.239 111.399 114.554 0.139 0.000 3.060 349 T HA 0.249 4.599 4.350 -0.000 0.000 0.249 349 T C 1.172 175.956 174.700 0.140 0.000 1.079 349 T CA 0.497 62.668 62.100 0.119 0.000 1.013 349 T CB 0.281 69.216 68.868 0.112 0.000 0.975 349 T HN 0.396 nan 8.240 nan 0.000 0.518 350 G N 0.693 109.588 108.800 0.159 0.000 2.141 350 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.231 350 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.231 350 G C -0.124 174.919 174.900 0.238 0.000 0.984 350 G CA 0.165 45.364 45.100 0.165 0.000 0.660 350 G HN 1.062 nan 8.290 nan 0.000 0.525 351 H N -1.017 118.117 119.070 0.108 0.000 3.129 351 H HA 0.572 5.128 4.556 -0.000 0.000 0.342 351 H C 0.197 175.610 175.328 0.141 0.000 1.092 351 H CA 0.741 56.860 56.048 0.118 0.000 1.310 351 H CB 1.032 30.853 29.762 0.099 0.000 1.932 351 H HN 0.734 nan 8.280 nan 0.000 0.507 352 G N 1.938 110.526 108.800 -0.353 0.000 3.140 352 G HA2 0.505 4.465 3.960 -0.000 0.000 0.271 352 G HA3 0.505 4.465 3.960 -0.000 0.000 0.271 352 G C -1.616 173.106 174.900 -0.297 0.000 1.370 352 G CA -0.577 44.390 45.100 -0.221 0.000 1.014 352 G HN 0.742 nan 8.290 nan 0.000 0.541 353 H N -1.494 117.499 119.070 -0.128 0.000 3.151 353 H HA 0.407 4.963 4.556 0.001 0.000 0.333 353 H C -2.133 173.209 175.328 0.024 0.000 1.093 353 H CA -0.244 55.780 56.048 -0.040 0.000 1.342 353 H CB 1.893 31.617 29.762 -0.064 0.000 1.983 353 H HN 0.391 nan 8.280 nan 0.000 0.503 354 V N 5.349 125.036 119.914 -0.378 0.000 2.482 354 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 354 V C 0.207 176.007 176.094 -0.490 0.000 1.026 354 V CA -0.994 61.105 62.300 -0.336 0.000 0.856 354 V CB 1.500 33.104 31.823 -0.365 0.000 1.001 354 V HN 0.677 nan 8.190 nan 0.000 0.424 355 N N 3.640 122.204 118.700 -0.226 0.000 2.508 355 N HA 0.154 4.893 4.740 -0.000 0.000 0.253 355 N C 0.421 175.854 175.510 -0.127 0.000 1.145 355 N CA 0.014 53.039 53.050 -0.042 0.000 0.973 355 N CB 0.283 38.840 38.487 0.118 0.000 1.305 355 N HN 0.595 nan 8.380 nan 0.000 0.506 356 Y N 1.830 122.126 120.300 -0.007 0.000 2.616 356 Y HA 0.009 4.559 4.550 -0.000 0.000 0.296 356 Y C 1.161 177.075 175.900 0.023 0.000 1.154 356 Y CA 0.471 58.577 58.100 0.010 0.000 1.325 356 Y CB 0.067 38.529 38.460 0.002 0.000 1.007 356 Y HN 0.491 nan 8.280 nan 0.000 0.542 357 N N -0.432 118.351 118.700 0.138 0.000 2.336 357 N HA -0.046 4.694 4.740 -0.000 0.000 0.189 357 N C 0.262 175.809 175.510 0.062 0.000 1.113 357 N CA 0.278 53.390 53.050 0.102 0.000 0.858 357 N CB 0.108 38.652 38.487 0.095 0.000 0.970 357 N HN 0.075 nan 8.380 nan 0.000 0.471 358 N N 0.564 119.284 118.700 0.033 0.000 2.642 358 N HA 0.251 4.991 4.740 -0.000 0.000 0.308 358 N C -1.596 173.902 175.510 -0.021 0.000 1.914 358 N CA -0.152 52.898 53.050 -0.001 0.000 0.893 358 N CB 0.121 38.601 38.487 -0.012 0.000 1.322 358 N HN -0.014 nan 8.380 nan 0.000 0.490 359 I N 2.175 122.741 120.570 -0.007 0.000 2.354 359 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 359 I C -1.895 174.211 176.117 -0.019 0.000 1.007 359 I CA -1.871 59.437 61.300 0.012 0.000 1.167 359 I CB 1.667 39.672 38.000 0.008 0.000 1.320 359 I HN 0.087 nan 8.210 nan 0.000 0.458 360 P HA 0.220 nan 4.420 nan 0.000 0.274 360 P C -0.774 176.368 177.300 -0.264 0.000 1.246 360 P CA -0.319 62.648 63.100 -0.222 0.000 0.795 360 P CB 1.187 32.728 31.700 -0.265 0.000 1.006 361 S N -0.228 115.069 115.700 -0.671 0.000 2.538 361 S HA 0.575 5.045 4.470 -0.000 0.000 0.288 361 S C -0.689 173.380 174.600 -0.885 0.000 1.108 361 S CA -0.547 57.145 58.200 -0.847 0.000 0.971 361 S CB 1.486 63.792 63.200 -1.490 0.000 1.041 361 S HN 0.283 nan 8.310 nan 0.000 0.483 362 V N 3.168 122.790 119.914 -0.487 0.000 2.808 362 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 362 V C -0.735 175.150 176.094 -0.348 0.000 1.099 362 V CA -0.652 61.383 62.300 -0.442 0.000 0.920 362 V CB 2.010 33.464 31.823 -0.614 0.000 1.014 362 V HN 0.949 nan 8.190 nan 0.000 0.425 363 M N 4.150 123.610 119.600 -0.234 0.000 2.167 363 M HA 0.523 5.003 4.480 -0.000 0.000 0.333 363 M C -1.277 174.873 176.300 -0.249 0.000 1.030 363 M CA -0.491 54.766 55.300 -0.071 0.000 0.963 363 M CB 1.151 33.832 32.600 0.135 0.000 1.589 363 M HN 0.702 nan 8.290 nan 0.000 0.431 364 Y N 3.122 123.463 120.300 0.070 0.000 2.955 364 Y HA 0.209 4.759 4.550 -0.000 0.000 0.386 364 Y C 1.061 176.989 175.900 0.047 0.000 1.069 364 Y CA -0.483 57.641 58.100 0.039 0.000 1.764 364 Y CB -0.706 37.767 38.460 0.022 0.000 1.646 364 Y HN 0.680 nan 8.280 nan 0.000 0.486 365 S N -1.345 114.432 115.700 0.128 0.000 2.607 365 S HA 0.295 4.765 4.470 -0.000 0.000 0.272 365 S C -0.573 174.062 174.600 0.059 0.000 1.166 365 S CA -0.639 57.650 58.200 0.147 0.000 1.021 365 S CB 1.103 64.455 63.200 0.253 0.000 1.113 365 S HN 0.472 nan 8.310 nan 0.000 0.531 366 H N 1.480 120.514 119.070 -0.060 0.000 3.018 366 H HA 0.427 4.983 4.556 -0.000 0.000 0.334 366 H C -2.981 172.179 175.328 -0.279 0.000 0.983 366 H CA -1.725 54.177 56.048 -0.244 0.000 1.363 366 H CB 1.820 31.285 29.762 -0.495 0.000 1.668 366 H HN 0.501 nan 8.280 nan 0.000 0.513 367 P HA 0.018 nan 4.420 nan 0.000 0.269 367 P C -0.218 176.752 177.300 -0.550 0.000 1.217 367 P CA -0.015 62.513 63.100 -0.954 0.000 0.783 367 P CB 1.755 32.916 31.700 -0.899 0.000 0.898 368 E N -0.183 119.766 120.200 -0.418 0.000 2.345 368 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 368 E C -0.591 175.918 176.600 -0.151 0.000 1.117 368 E CA -0.880 55.388 56.400 -0.219 0.000 0.913 368 E CB 0.816 30.384 29.700 -0.219 0.000 1.057 368 E HN 0.174 nan 8.360 nan 0.000 0.432 369 V N 0.983 120.871 119.914 -0.044 0.000 2.483 369 V HA 0.629 4.749 4.120 -0.000 0.000 0.297 369 V C -0.587 175.600 176.094 0.155 0.000 1.027 369 V CA -0.639 61.716 62.300 0.092 0.000 0.855 369 V CB 1.286 33.237 31.823 0.214 0.000 0.995 369 V HN 0.754 nan 8.190 nan 0.000 0.424 370 A N 4.843 127.783 122.820 0.200 0.000 2.486 370 A HA 1.030 5.350 4.320 -0.000 0.000 0.300 370 A C -1.470 176.324 177.584 0.349 0.000 1.048 370 A CA -0.639 51.489 52.037 0.150 0.000 0.696 370 A CB 1.715 20.677 19.000 -0.062 0.000 1.278 370 A HN 1.420 nan 8.150 nan 0.000 0.405 371 W N 0.178 121.445 121.300 -0.055 0.000 3.146 371 W HA 0.731 5.391 4.660 0.000 0.000 0.319 371 W C -2.011 174.439 176.519 -0.114 0.000 1.258 371 W CA -1.118 56.156 57.345 -0.120 0.000 1.189 371 W CB 1.157 30.601 29.460 -0.026 0.000 1.412 371 W HN 1.012 nan 8.180 nan 0.000 0.567 372 V N 2.783 122.665 119.914 -0.053 0.000 3.077 372 V HA 0.831 4.951 4.120 -0.000 0.000 0.299 372 V C 0.211 176.302 176.094 -0.005 0.000 1.276 372 V CA 0.454 62.711 62.300 -0.072 0.000 0.993 372 V CB 1.308 33.077 31.823 -0.091 0.000 1.076 372 V HN 2.259 nan 8.190 nan 0.000 0.434 373 G N 5.094 113.926 108.800 0.054 0.000 2.568 373 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.222 373 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.222 373 G C -0.861 174.134 174.900 0.158 0.000 1.321 373 G CA -0.100 45.049 45.100 0.082 0.000 0.893 373 G HN 0.926 nan 8.290 nan 0.000 0.569 374 K N 1.388 121.873 120.400 0.141 0.000 2.218 374 K HA 0.541 4.861 4.320 -0.000 0.000 0.276 374 K C 1.089 177.831 176.600 0.237 0.000 1.022 374 K CA 0.362 56.738 56.287 0.148 0.000 0.946 374 K CB 1.045 33.577 32.500 0.052 0.000 1.000 374 K HN 1.051 nan 8.250 nan 0.000 0.468 375 T N -1.817 112.828 114.554 0.152 0.000 2.824 375 T HA 0.197 4.547 4.350 -0.000 0.000 0.277 375 T C 1.175 175.769 174.700 -0.176 0.000 0.975 375 T CA -0.580 61.494 62.100 -0.043 0.000 0.966 375 T CB 0.964 69.777 68.868 -0.092 0.000 1.054 375 T HN 0.470 nan 8.240 nan 0.000 0.533 376 E N 0.330 120.369 120.200 -0.270 0.000 2.072 376 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 376 E C 2.029 178.546 176.600 -0.138 0.000 0.985 376 E CA 1.258 57.495 56.400 -0.271 0.000 0.801 376 E CB -0.087 29.536 29.700 -0.127 0.000 0.750 376 E HN 0.691 nan 8.360 nan 0.000 0.452 377 E N 1.159 121.305 120.200 -0.090 0.000 2.085 377 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 377 E C 2.009 178.595 176.600 -0.024 0.000 0.994 377 E CA 1.128 57.505 56.400 -0.038 0.000 0.801 377 E CB -0.178 29.499 29.700 -0.040 0.000 0.743 377 E HN 0.290 nan 8.360 nan 0.000 0.453 378 Q N -0.161 119.620 119.800 -0.033 0.000 2.119 378 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 378 Q C 2.226 178.217 176.000 -0.015 0.000 0.972 378 Q CA 0.879 56.677 55.803 -0.008 0.000 0.847 378 Q CB -0.098 28.648 28.738 0.015 0.000 0.903 378 Q HN 0.306 nan 8.270 nan 0.000 0.433 379 L N 0.452 121.633 121.223 -0.070 0.000 2.072 379 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 379 L C 2.272 179.181 176.870 0.067 0.000 1.079 379 L CA 1.116 55.921 54.840 -0.058 0.000 0.752 379 L CB -0.273 41.590 42.059 -0.327 0.000 0.906 379 L HN 0.133 nan 8.230 nan 0.000 0.436 380 K N 0.309 120.764 120.400 0.092 0.000 2.026 380 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 380 K C 2.342 178.984 176.600 0.070 0.000 1.048 380 K CA 1.780 58.145 56.287 0.129 0.000 0.929 380 K CB -0.387 32.180 32.500 0.112 0.000 0.713 380 K HN 0.366 nan 8.250 nan 0.000 0.439 381 E N 0.999 121.225 120.200 0.043 0.000 2.209 381 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 381 E C 1.718 178.337 176.600 0.032 0.000 0.993 381 E CA 1.532 57.949 56.400 0.030 0.000 0.819 381 E CB -0.647 29.064 29.700 0.020 0.000 0.745 381 E HN 0.469 nan 8.360 nan 0.000 0.477 382 A N -1.102 121.742 122.820 0.039 0.000 2.275 382 A HA 0.500 4.820 4.320 -0.000 0.000 0.212 382 A C 2.302 179.916 177.584 0.049 0.000 1.201 382 A CA 1.130 53.190 52.037 0.039 0.000 0.843 382 A CB -0.484 18.539 19.000 0.039 0.000 0.873 382 A HN 1.521 nan 8.150 nan 0.000 0.492 383 G N -0.308 108.527 108.800 0.059 0.000 2.166 383 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 383 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 383 G C 0.192 175.138 174.900 0.078 0.000 0.986 383 G CA 0.513 45.649 45.100 0.060 0.000 0.683 383 G HN 0.518 nan 8.290 nan 0.000 0.527 384 I N 1.031 121.666 120.570 0.108 0.000 2.471 384 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 384 I C 0.382 176.621 176.117 0.203 0.000 1.079 384 I CA -0.436 60.944 61.300 0.133 0.000 1.398 384 I CB 0.727 38.803 38.000 0.127 0.000 1.403 384 I HN 0.022 nan 8.210 nan 0.000 0.530 385 D N 7.403 127.878 120.400 0.126 0.000 2.348 385 D HA 0.214 4.854 4.640 -0.000 0.000 0.253 385 D C -0.975 175.408 176.300 0.139 0.000 1.161 385 D CA 0.295 54.334 54.000 0.065 0.000 0.876 385 D CB 0.404 41.215 40.800 0.018 0.000 1.160 385 D HN 0.334 nan 8.370 nan 0.000 0.459 386 Y N 0.190 120.502 120.300 0.020 0.000 2.615 386 Y HA 0.610 5.160 4.550 -0.000 0.000 0.341 386 Y C -0.877 175.036 175.900 0.021 0.000 1.089 386 Y CA -1.223 56.893 58.100 0.026 0.000 1.049 386 Y CB 1.219 39.699 38.460 0.033 0.000 1.296 386 Y HN 0.035 nan 8.280 nan 0.000 0.470 387 K N 2.126 122.643 120.400 0.195 0.000 2.267 387 K HA 0.695 5.015 4.320 -0.000 0.000 0.246 387 K C -1.422 175.298 176.600 0.199 0.000 0.954 387 K CA -0.827 55.520 56.287 0.101 0.000 0.824 387 K CB 2.631 35.173 32.500 0.070 0.000 1.167 387 K HN 0.687 nan 8.250 nan 0.000 0.431 388 I N 0.606 121.249 120.570 0.121 0.000 2.474 388 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 388 I C 0.115 176.267 176.117 0.058 0.000 1.005 388 I CA -0.760 60.611 61.300 0.118 0.000 1.113 388 I CB 2.125 40.186 38.000 0.101 0.000 1.289 388 I HN 0.635 nan 8.210 nan 0.000 0.436 389 G N 4.562 113.396 108.800 0.056 0.000 2.557 389 G HA2 0.588 4.548 3.960 -0.000 0.000 0.310 389 G HA3 0.588 4.548 3.960 -0.000 0.000 0.310 389 G C -1.250 173.670 174.900 0.033 0.000 1.328 389 G CA -0.481 44.638 45.100 0.031 0.000 0.945 389 G HN 0.544 nan 8.290 nan 0.000 0.494 390 K N 1.813 122.228 120.400 0.024 0.000 2.443 390 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 390 K C -2.086 174.556 176.600 0.070 0.000 0.933 390 K CA -0.874 55.422 56.287 0.015 0.000 0.792 390 K CB 1.952 34.389 32.500 -0.106 0.000 1.185 390 K HN 0.339 nan 8.250 nan 0.000 0.425 391 F N 6.164 126.071 119.950 -0.072 0.000 2.562 391 F HA 0.448 4.975 4.527 0.000 0.000 0.319 391 F C -2.467 173.253 175.800 -0.133 0.000 1.154 391 F CA -1.926 56.010 58.000 -0.106 0.000 0.931 391 F CB 1.812 40.727 39.000 -0.141 0.000 1.198 391 F HN 0.359 nan 8.300 nan 0.000 0.444 392 P HA 0.160 nan 4.420 nan 0.000 0.284 392 P C 0.314 177.452 177.300 -0.270 0.000 1.253 392 P CA -0.095 62.852 63.100 -0.254 0.000 0.800 392 P CB 0.986 32.559 31.700 -0.212 0.000 0.961 393 F N 1.927 121.928 119.950 0.085 0.000 2.451 393 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 393 F C 2.525 178.354 175.800 0.048 0.000 1.101 393 F CA 1.450 59.512 58.000 0.103 0.000 1.436 393 F CB -1.090 37.949 39.000 0.066 0.000 1.074 393 F HN 0.363 nan 8.300 nan 0.000 0.553 394 A N -0.284 122.607 122.820 0.118 0.000 2.070 394 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 394 A C 2.223 179.818 177.584 0.019 0.000 1.159 394 A CA 1.433 53.508 52.037 0.064 0.000 0.656 394 A CB -0.839 18.175 19.000 0.024 0.000 0.800 394 A HN 0.250 nan 8.150 nan 0.000 0.453 395 A N -0.717 122.061 122.820 -0.070 0.000 2.308 395 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 395 A C 0.814 178.519 177.584 0.202 0.000 1.216 395 A CA -0.191 51.814 52.037 -0.052 0.000 0.864 395 A CB -0.258 18.493 19.000 -0.414 0.000 0.902 395 A HN 0.492 nan 8.150 nan 0.000 0.499 396 N N 0.303 119.160 118.700 0.261 0.000 2.434 396 N HA 0.131 4.871 4.740 -0.000 0.000 0.272 396 N C 0.509 176.109 175.510 0.150 0.000 1.040 396 N CA 0.155 53.372 53.050 0.279 0.000 0.956 396 N CB 1.186 39.895 38.487 0.370 0.000 1.108 396 N HN 0.088 nan 8.380 nan 0.000 0.481 397 S N 3.303 119.045 115.700 0.069 0.000 2.359 397 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 397 S C 1.713 176.317 174.600 0.006 0.000 1.035 397 S CA 1.091 59.306 58.200 0.026 0.000 1.018 397 S CB -0.146 63.039 63.200 -0.025 0.000 0.876 397 S HN 0.627 nan 8.310 nan 0.000 0.448 398 R N 2.026 122.517 120.500 -0.015 0.000 2.073 398 R HA 0.070 4.410 4.340 -0.000 0.000 0.234 398 R C 2.232 178.556 176.300 0.040 0.000 1.134 398 R CA 1.736 57.831 56.100 -0.008 0.000 0.952 398 R CB -1.143 29.151 30.300 -0.011 0.000 0.850 398 R HN 0.314 nan 8.270 nan 0.000 0.433 399 A N 0.979 123.857 122.820 0.096 0.000 1.940 399 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 399 A C 2.031 179.661 177.584 0.077 0.000 1.176 399 A CA 1.670 53.765 52.037 0.097 0.000 0.631 399 A CB -0.497 18.624 19.000 0.201 0.000 0.814 399 A HN 0.204 nan 8.150 nan 0.000 0.446 400 K N -0.444 120.004 120.400 0.080 0.000 2.026 400 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 400 K C 2.306 178.932 176.600 0.043 0.000 1.048 400 K CA 1.938 58.263 56.287 0.062 0.000 0.929 400 K CB -0.909 31.629 32.500 0.063 0.000 0.713 400 K HN 0.739 nan 8.250 nan 0.000 0.439 401 T N -0.469 114.105 114.554 0.033 0.000 2.962 401 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 401 T C 1.356 176.068 174.700 0.020 0.000 1.088 401 T CA 1.032 63.145 62.100 0.022 0.000 1.127 401 T CB -0.072 68.802 68.868 0.010 0.000 0.883 401 T HN 0.021 nan 8.240 nan 0.000 0.493 402 N N 1.184 119.899 118.700 0.025 0.000 2.353 402 N HA 0.087 4.827 4.740 -0.000 0.000 0.185 402 N C 0.305 175.834 175.510 0.031 0.000 1.098 402 N CA 0.156 53.221 53.050 0.025 0.000 0.872 402 N CB -0.119 38.384 38.487 0.028 0.000 0.970 402 N HN 0.577 nan 8.380 nan 0.000 0.467 403 Q N 0.272 120.094 119.800 0.036 0.000 2.468 403 Q HA -0.189 4.151 4.340 -0.000 0.000 0.289 403 Q C -1.177 174.855 176.000 0.054 0.000 1.299 403 Q CA 0.598 56.425 55.803 0.039 0.000 0.838 403 Q CB -1.224 27.530 28.738 0.026 0.000 1.195 403 Q HN 0.212 nan 8.270 nan 0.000 0.456 404 D N -0.559 119.876 120.400 0.059 0.000 2.429 404 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 404 D C 0.449 176.770 176.300 0.035 0.000 1.257 404 D CA 0.303 54.346 54.000 0.071 0.000 0.890 404 D CB 0.496 41.356 40.800 0.099 0.000 1.267 404 D HN 0.158 nan 8.370 nan 0.000 0.521 405 T N -0.760 113.828 114.554 0.056 0.000 3.092 405 T HA 0.218 4.568 4.350 -0.000 0.000 0.258 405 T C 0.772 175.534 174.700 0.104 0.000 1.031 405 T CA -0.442 61.716 62.100 0.096 0.000 0.925 405 T CB 0.273 69.205 68.868 0.106 0.000 1.036 405 T HN 0.164 nan 8.240 nan 0.000 0.544 406 E N 1.262 121.474 120.200 0.020 0.000 2.413 406 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 406 E C 0.827 177.432 176.600 0.007 0.000 1.015 406 E CA 1.349 57.745 56.400 -0.006 0.000 0.916 406 E CB -0.251 29.382 29.700 -0.112 0.000 0.947 406 E HN 0.652 nan 8.360 nan 0.000 0.440 407 G N 1.973 110.834 108.800 0.101 0.000 2.549 407 G HA2 0.125 4.085 3.960 -0.000 0.000 0.404 407 G HA3 0.125 4.085 3.960 -0.000 0.000 0.404 407 G C -0.981 174.153 174.900 0.391 0.000 1.292 407 G CA -0.468 44.708 45.100 0.126 0.000 0.935 407 G HN 1.026 nan 8.290 nan 0.000 0.512 408 F N -3.638 116.499 119.950 0.313 0.000 2.858 408 F HA 0.777 5.303 4.527 -0.000 0.000 0.319 408 F C -0.849 174.998 175.800 0.079 0.000 1.166 408 F CA -1.412 56.610 58.000 0.036 0.000 0.899 408 F CB 1.004 40.005 39.000 0.001 0.000 1.332 408 F HN 0.773 nan 8.300 nan 0.000 0.461 409 V N 1.622 121.696 119.914 0.266 0.000 2.495 409 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 409 V C -0.819 175.486 176.094 0.353 0.000 1.031 409 V CA -0.791 61.666 62.300 0.262 0.000 0.871 409 V CB 1.703 33.592 31.823 0.110 0.000 0.988 409 V HN 0.817 nan 8.190 nan 0.000 0.432 410 K N 5.344 125.975 120.400 0.384 0.000 2.413 410 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 410 K C -1.470 175.263 176.600 0.222 0.000 0.946 410 K CA -0.615 55.849 56.287 0.294 0.000 0.823 410 K CB 1.278 33.997 32.500 0.365 0.000 1.109 410 K HN 0.480 nan 8.250 nan 0.000 0.427 411 I N 5.045 125.682 120.570 0.112 0.000 2.404 411 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 411 I C -0.865 175.319 176.117 0.112 0.000 0.992 411 I CA -1.077 60.264 61.300 0.068 0.000 1.149 411 I CB 1.343 39.308 38.000 -0.059 0.000 1.315 411 I HN 0.549 nan 8.210 nan 0.000 0.446 412 L N 7.390 128.689 121.223 0.127 0.000 2.305 412 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 412 L C -0.032 176.904 176.870 0.110 0.000 1.013 412 L CA -0.429 54.483 54.840 0.122 0.000 0.819 412 L CB 1.202 43.290 42.059 0.048 0.000 1.227 412 L HN 0.446 nan 8.230 nan 0.000 0.417 413 I N -1.436 119.223 120.570 0.148 0.000 2.785 413 I HA 0.582 4.752 4.170 -0.000 0.000 0.302 413 I C -0.419 175.792 176.117 0.157 0.000 1.069 413 I CA -0.973 60.403 61.300 0.126 0.000 1.045 413 I CB 2.219 40.283 38.000 0.106 0.000 1.236 413 I HN 0.467 nan 8.210 nan 0.000 0.429 414 D N 2.959 123.432 120.400 0.121 0.000 2.417 414 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 414 D C 0.876 177.238 176.300 0.102 0.000 1.166 414 D CA 0.225 54.296 54.000 0.119 0.000 0.881 414 D CB 1.313 42.164 40.800 0.085 0.000 1.164 414 D HN 0.592 nan 8.370 nan 0.000 0.467 415 S N 2.658 118.416 115.700 0.097 0.000 2.419 415 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 415 S C 2.101 176.732 174.600 0.053 0.000 1.019 415 S CA 1.593 59.831 58.200 0.063 0.000 0.982 415 S CB -0.195 63.024 63.200 0.032 0.000 0.789 415 S HN 0.652 nan 8.310 nan 0.000 0.490 416 K N 1.076 121.507 120.400 0.051 0.000 2.078 416 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 416 K C 2.184 178.808 176.600 0.040 0.000 1.043 416 K CA 1.466 57.778 56.287 0.041 0.000 0.960 416 K CB -1.553 30.969 32.500 0.036 0.000 0.761 416 K HN 0.566 nan 8.250 nan 0.000 0.448 417 T N -1.865 112.715 114.554 0.043 0.000 3.081 417 T HA 0.087 4.437 4.350 -0.000 0.000 0.255 417 T C 0.526 175.246 174.700 0.033 0.000 1.113 417 T CA 0.874 62.996 62.100 0.036 0.000 1.082 417 T CB -0.113 68.777 68.868 0.037 0.000 0.939 417 T HN 0.598 nan 8.240 nan 0.000 0.506 418 E N 0.012 120.241 120.200 0.048 0.000 3.370 418 E HA -0.226 4.124 4.350 -0.000 0.000 0.291 418 E C 0.348 176.970 176.600 0.036 0.000 0.916 418 E CA 0.353 56.784 56.400 0.051 0.000 0.981 418 E CB -1.382 28.337 29.700 0.031 0.000 1.498 418 E HN 0.661 nan 8.360 nan 0.000 0.452 419 R N 1.111 121.636 120.500 0.042 0.000 2.491 419 R HA 0.287 4.627 4.340 -0.000 0.000 0.283 419 R C 0.403 176.736 176.300 0.055 0.000 1.072 419 R CA -0.215 55.910 56.100 0.042 0.000 1.048 419 R CB 0.465 30.793 30.300 0.046 0.000 0.983 419 R HN 0.029 nan 8.270 nan 0.000 0.450 420 I N 6.229 126.831 120.570 0.053 0.000 2.618 420 I HA -0.108 4.062 4.170 -0.000 0.000 0.284 420 I C 0.994 177.148 176.117 0.062 0.000 1.146 420 I CA 0.330 61.666 61.300 0.061 0.000 1.425 420 I CB 0.733 38.772 38.000 0.065 0.000 1.383 420 I HN 0.682 nan 8.210 nan 0.000 0.562 421 L N 5.753 127.015 121.223 0.065 0.000 2.575 421 L HA 0.430 4.770 4.340 -0.000 0.000 0.228 421 L C 0.852 177.760 176.870 0.063 0.000 1.075 421 L CA -0.055 54.820 54.840 0.058 0.000 0.867 421 L CB 0.203 42.290 42.059 0.047 0.000 1.097 421 L HN 0.777 nan 8.230 nan 0.000 0.485 422 G N -0.124 108.720 108.800 0.074 0.000 2.579 422 G HA2 0.645 4.605 3.960 -0.000 0.000 0.292 422 G HA3 0.645 4.605 3.960 -0.000 0.000 0.292 422 G C -2.120 172.802 174.900 0.037 0.000 1.484 422 G CA 0.068 45.205 45.100 0.063 0.000 0.813 422 G HN -0.011 nan 8.290 nan 0.000 0.515 423 A N 0.689 123.427 122.820 -0.137 0.000 2.422 423 A HA 0.884 5.203 4.320 -0.000 0.000 0.302 423 A C -1.356 176.019 177.584 -0.349 0.000 1.041 423 A CA -0.646 51.364 52.037 -0.045 0.000 0.708 423 A CB 1.454 20.562 19.000 0.181 0.000 1.257 423 A HN 0.933 nan 8.150 nan 0.000 0.414 424 H N 0.607 119.823 119.070 0.243 0.000 2.689 424 H HA 0.677 5.233 4.556 0.000 0.000 0.346 424 H C -0.971 174.482 175.328 0.208 0.000 1.037 424 H CA -0.281 55.915 56.048 0.247 0.000 1.234 424 H CB 1.500 31.371 29.762 0.183 0.000 1.572 424 H HN 0.561 nan 8.280 nan 0.000 0.524 425 I N 3.951 124.658 120.570 0.229 0.000 2.533 425 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 425 I C -0.714 175.392 176.117 -0.019 0.000 1.056 425 I CA -0.612 60.764 61.300 0.127 0.000 1.057 425 I CB 2.325 40.452 38.000 0.212 0.000 1.240 425 I HN 0.439 nan 8.210 nan 0.000 0.423 426 I N 4.713 125.161 120.570 -0.204 0.000 2.411 426 I HA 0.744 4.914 4.170 -0.000 0.000 0.284 426 I C 0.144 176.150 176.117 -0.185 0.000 1.012 426 I CA -0.163 60.977 61.300 -0.266 0.000 1.119 426 I CB 1.774 39.502 38.000 -0.454 0.000 1.261 426 I HN 0.792 nan 8.210 nan 0.000 0.448 427 G N 6.267 114.876 108.800 -0.318 0.000 2.506 427 G HA2 0.332 4.292 3.960 -0.000 0.000 0.292 427 G HA3 0.332 4.292 3.960 -0.000 0.000 0.292 427 G C -2.709 171.805 174.900 -0.643 0.000 1.425 427 G CA -0.548 44.175 45.100 -0.630 0.000 0.788 427 G HN 0.243 nan 8.290 nan 0.000 0.490 428 P HA -0.099 nan 4.420 nan 0.000 0.218 428 P C 0.624 177.743 177.300 -0.303 0.000 1.146 428 P CA 1.595 64.385 63.100 -0.517 0.000 0.813 428 P CB 0.183 31.702 31.700 -0.302 0.000 0.778 429 N N -1.741 116.790 118.700 -0.282 0.000 2.377 429 N HA 0.189 4.929 4.740 -0.000 0.000 0.259 429 N C 1.134 176.573 175.510 -0.118 0.000 1.332 429 N CA 0.069 53.035 53.050 -0.139 0.000 0.877 429 N CB -0.385 38.052 38.487 -0.084 0.000 1.299 429 N HN -0.128 nan 8.380 nan 0.000 0.501 430 A N 0.938 123.665 122.820 -0.155 0.000 1.940 430 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 430 A C 2.195 179.725 177.584 -0.090 0.000 1.190 430 A CA 2.254 54.240 52.037 -0.086 0.000 0.647 430 A CB -1.509 17.436 19.000 -0.092 0.000 0.821 430 A HN 0.459 nan 8.150 nan 0.000 0.457 431 G N -0.900 107.824 108.800 -0.125 0.000 2.442 431 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 431 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 431 G C 1.404 176.266 174.900 -0.063 0.000 1.141 431 G CA 1.140 46.169 45.100 -0.119 0.000 0.763 431 G HN 0.568 nan 8.290 nan 0.000 0.554 432 E N -0.229 119.944 120.200 -0.046 0.000 2.086 432 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 432 E C 2.365 178.909 176.600 -0.092 0.000 0.975 432 E CA 0.269 56.637 56.400 -0.053 0.000 0.813 432 E CB -0.473 29.208 29.700 -0.031 0.000 0.768 432 E HN 0.476 nan 8.360 nan 0.000 0.457 433 M N 0.582 120.129 119.600 -0.089 0.000 2.279 433 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 433 M C 2.063 178.210 176.300 -0.256 0.000 1.062 433 M CA 0.846 56.062 55.300 -0.141 0.000 1.099 433 M CB -0.028 32.555 32.600 -0.027 0.000 1.394 433 M HN 0.023 nan 8.290 nan 0.000 0.426 434 I N 0.919 121.389 120.570 -0.166 0.000 2.567 434 I HA -0.183 3.987 4.170 -0.000 0.000 0.257 434 I C 2.268 178.258 176.117 -0.211 0.000 1.184 434 I CA 1.273 62.473 61.300 -0.167 0.000 1.451 434 I CB -0.521 37.406 38.000 -0.122 0.000 1.089 434 I HN 0.321 nan 8.210 nan 0.000 0.441 435 A N -0.416 122.281 122.820 -0.204 0.000 1.940 435 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 435 A C 2.284 179.738 177.584 -0.217 0.000 1.176 435 A CA 1.903 53.831 52.037 -0.183 0.000 0.631 435 A CB -0.698 18.215 19.000 -0.144 0.000 0.814 435 A HN 0.542 nan 8.150 nan 0.000 0.446 436 E N -0.527 119.476 120.200 -0.329 0.000 2.085 436 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 436 E C 2.298 178.737 176.600 -0.268 0.000 0.994 436 E CA 1.010 57.185 56.400 -0.376 0.000 0.801 436 E CB -0.248 29.010 29.700 -0.736 0.000 0.743 436 E HN 0.635 nan 8.360 nan 0.000 0.453 437 A N 0.764 123.407 122.820 -0.294 0.000 1.969 437 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 437 A C 2.339 179.905 177.584 -0.029 0.000 1.169 437 A CA 1.598 53.675 52.037 0.066 0.000 0.635 437 A CB -0.884 18.205 19.000 0.148 0.000 0.810 437 A HN 0.380 nan 8.150 nan 0.000 0.445 438 G N -0.175 108.556 108.800 -0.115 0.000 2.421 438 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.216 438 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.216 438 G C 1.393 176.161 174.900 -0.220 0.000 1.171 438 G CA 1.004 46.019 45.100 -0.141 0.000 0.775 438 G HN 0.327 nan 8.290 nan 0.000 0.543 439 L N 1.111 122.187 121.223 -0.244 0.000 2.046 439 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 439 L C 3.345 179.924 176.870 -0.485 0.000 1.077 439 L CA 1.851 56.427 54.840 -0.439 0.000 0.747 439 L CB -1.498 40.452 42.059 -0.181 0.000 0.896 439 L HN 0.342 nan 8.230 nan 0.000 0.432 440 A N -0.147 122.590 122.820 -0.137 0.000 1.883 440 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 440 A C 2.399 179.963 177.584 -0.033 0.000 1.186 440 A CA 1.483 53.521 52.037 0.001 0.000 0.624 440 A CB -0.693 18.383 19.000 0.126 0.000 0.822 440 A HN 0.363 nan 8.150 nan 0.000 0.444 441 L N -1.134 120.056 121.223 -0.055 0.000 2.017 441 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 441 L C 2.691 179.522 176.870 -0.065 0.000 1.073 441 L CA 1.794 56.616 54.840 -0.030 0.000 0.745 441 L CB -0.473 41.575 42.059 -0.019 0.000 0.894 441 L HN 0.465 nan 8.230 nan 0.000 0.432 442 E N -0.224 119.857 120.200 -0.198 0.000 2.118 442 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 442 E C 1.482 178.065 176.600 -0.028 0.000 0.992 442 E CA 1.612 57.894 56.400 -0.197 0.000 0.804 442 E CB -0.040 29.415 29.700 -0.408 0.000 0.741 442 E HN 0.478 nan 8.360 nan 0.000 0.458 443 Y N -1.139 119.177 120.300 0.026 0.000 2.457 443 Y HA 0.387 4.938 4.550 0.002 0.000 0.263 443 Y C 1.482 177.396 175.900 0.024 0.000 1.164 443 Y CA -0.013 58.099 58.100 0.021 0.000 1.274 443 Y CB 0.089 38.559 38.460 0.017 0.000 1.097 443 Y HN 0.110 nan 8.280 nan 0.000 0.523 444 G N 0.530 109.413 108.800 0.139 0.000 2.221 444 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.265 444 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.265 444 G C 0.496 175.451 174.900 0.091 0.000 1.041 444 G CA 0.068 45.227 45.100 0.097 0.000 0.807 444 G HN 0.674 nan 8.290 nan 0.000 0.502 445 A N -0.186 122.698 122.820 0.107 0.000 2.466 445 A HA 0.709 5.029 4.320 -0.000 0.000 0.238 445 A C 1.068 178.683 177.584 0.051 0.000 1.074 445 A CA 0.960 53.050 52.037 0.090 0.000 0.774 445 A CB 0.384 19.455 19.000 0.118 0.000 1.015 445 A HN 2.051 nan 8.150 nan 0.000 0.498 446 S N 0.522 116.231 115.700 0.016 0.000 2.722 446 S HA 0.618 5.088 4.470 -0.000 0.000 0.292 446 S C 1.150 175.724 174.600 -0.043 0.000 1.135 446 S CA -0.163 58.023 58.200 -0.022 0.000 1.003 446 S CB 1.441 64.598 63.200 -0.072 0.000 1.067 446 S HN 1.650 nan 8.310 nan 0.000 0.546 447 A N 0.614 123.401 122.820 -0.056 0.000 1.908 447 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 447 A C 2.074 179.580 177.584 -0.130 0.000 1.181 447 A CA 1.955 53.971 52.037 -0.034 0.000 0.627 447 A CB -1.328 17.718 19.000 0.076 0.000 0.818 447 A HN 1.029 nan 8.150 nan 0.000 0.445 448 E N -0.191 119.726 120.200 -0.471 0.000 2.110 448 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 448 E C 1.214 177.691 176.600 -0.204 0.000 0.988 448 E CA 1.337 57.349 56.400 -0.647 0.000 0.804 448 E CB -0.162 28.910 29.700 -1.047 0.000 0.745 448 E HN 0.569 nan 8.360 nan 0.000 0.458 449 D N 0.061 120.387 120.400 -0.125 0.000 2.117 449 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 449 D C 2.042 178.371 176.300 0.047 0.000 0.987 449 D CA 1.194 55.181 54.000 -0.022 0.000 0.829 449 D CB -0.013 40.792 40.800 0.009 0.000 0.961 449 D HN 0.167 nan 8.370 nan 0.000 0.460 450 V N 1.498 121.455 119.914 0.071 0.000 2.346 450 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 450 V C 2.590 178.785 176.094 0.170 0.000 1.037 450 V CA 1.496 63.895 62.300 0.164 0.000 1.029 450 V CB -0.770 31.164 31.823 0.185 0.000 0.663 450 V HN 0.146 nan 8.190 nan 0.000 0.454 451 A N 0.059 122.935 122.820 0.093 0.000 1.978 451 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 451 A C 2.273 179.928 177.584 0.118 0.000 1.170 451 A CA 1.720 53.816 52.037 0.099 0.000 0.636 451 A CB -0.486 18.624 19.000 0.182 0.000 0.810 451 A HN 0.532 nan 8.150 nan 0.000 0.448 452 R N -0.824 119.738 120.500 0.104 0.000 2.310 452 R HA 0.169 4.509 4.340 -0.000 0.000 0.202 452 R C -0.457 175.908 176.300 0.109 0.000 0.933 452 R CA -0.137 56.020 56.100 0.095 0.000 1.054 452 R CB 0.110 30.445 30.300 0.059 0.000 0.985 452 R HN 0.316 nan 8.270 nan 0.000 0.489 453 V N 1.137 121.146 119.914 0.158 0.000 2.498 453 V HA 0.011 4.131 4.120 -0.000 0.000 0.279 453 V C 0.496 176.711 176.094 0.202 0.000 1.048 453 V CA -0.903 61.477 62.300 0.133 0.000 0.967 453 V CB 1.423 33.305 31.823 0.099 0.000 0.988 453 V HN 0.273 nan 8.190 nan 0.000 0.473 454 C N 6.896 126.258 119.300 0.103 0.000 2.624 454 C HA 0.311 4.771 4.460 -0.000 0.000 0.397 454 C C 0.362 175.406 174.990 0.091 0.000 1.331 454 C CA -0.287 58.803 59.018 0.121 0.000 1.716 454 C CB -1.712 26.067 27.740 0.064 0.000 2.452 454 C HN 0.890 nan 8.230 nan 0.000 0.586 455 H N 3.683 122.787 119.070 0.057 0.000 2.458 455 H HA 0.538 5.094 4.556 0.000 0.000 0.330 455 H C 0.627 175.996 175.328 0.069 0.000 1.111 455 H CA 0.552 56.636 56.048 0.060 0.000 1.245 455 H CB 1.276 31.077 29.762 0.065 0.000 1.456 455 H HN 0.922 nan 8.280 nan 0.000 0.488 456 A N 3.069 125.976 122.820 0.145 0.000 2.520 456 A HA 0.083 4.402 4.320 -0.000 0.000 0.235 456 A C -0.178 177.503 177.584 0.161 0.000 1.065 456 A CA 0.226 52.337 52.037 0.123 0.000 0.764 456 A CB -0.034 19.009 19.000 0.071 0.000 1.002 456 A HN 0.837 nan 8.150 nan 0.000 0.502 457 H N 2.663 121.763 119.070 0.050 0.000 2.538 457 H HA 0.555 5.111 4.556 -0.000 0.000 0.353 457 H C -2.612 172.736 175.328 0.032 0.000 1.109 457 H CA -1.657 54.413 56.048 0.037 0.000 1.192 457 H CB 1.996 31.776 29.762 0.030 0.000 1.555 457 H HN 0.615 nan 8.280 nan 0.000 0.518 458 P HA 0.230 nan 4.420 nan 0.000 0.301 458 P C -1.008 176.164 177.300 -0.214 0.000 1.348 458 P CA -0.465 62.234 63.100 -0.668 0.000 0.826 458 P CB 1.539 32.805 31.700 -0.725 0.000 0.945 459 T N -0.851 113.640 114.554 -0.106 0.000 2.901 459 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 459 T C 1.199 175.931 174.700 0.053 0.000 1.084 459 T CA -0.927 61.172 62.100 -0.002 0.000 1.008 459 T CB 1.038 69.935 68.868 0.047 0.000 1.170 459 T HN 0.099 nan 8.240 nan 0.000 0.509 460 L N 1.327 122.607 121.223 0.094 0.000 2.201 460 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 460 L C 3.012 180.031 176.870 0.248 0.000 1.105 460 L CA 1.432 56.395 54.840 0.206 0.000 0.775 460 L CB -0.619 41.524 42.059 0.140 0.000 0.913 460 L HN 0.954 nan 8.230 nan 0.000 0.440 461 S N -0.516 115.291 115.700 0.177 0.000 2.465 461 S HA -0.202 4.268 4.470 -0.000 0.000 0.241 461 S C 1.571 176.247 174.600 0.127 0.000 1.000 461 S CA 1.074 59.401 58.200 0.211 0.000 0.964 461 S CB -0.373 62.980 63.200 0.254 0.000 0.763 461 S HN 0.522 nan 8.310 nan 0.000 0.512 462 E N 1.357 121.583 120.200 0.042 0.000 2.268 462 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 462 E C 2.261 178.691 176.600 -0.283 0.000 0.995 462 E CA 0.817 57.138 56.400 -0.132 0.000 0.836 462 E CB -0.341 29.315 29.700 -0.074 0.000 0.763 462 E HN 0.779 nan 8.360 nan 0.000 0.491 463 A N 0.648 123.370 122.820 -0.164 0.000 1.968 463 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 463 A C 1.839 179.285 177.584 -0.229 0.000 1.169 463 A CA 0.625 52.466 52.037 -0.327 0.000 0.638 463 A CB -0.461 18.413 19.000 -0.210 0.000 0.812 463 A HN 0.286 nan 8.150 nan 0.000 0.446 464 F N 0.701 120.546 119.950 -0.176 0.000 2.206 464 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 464 F C 2.177 177.857 175.800 -0.201 0.000 1.090 464 F CA 1.927 59.863 58.000 -0.107 0.000 1.323 464 F CB -0.042 38.958 39.000 -0.001 0.000 1.028 464 F HN 0.232 nan 8.300 nan 0.000 0.492 465 K N 0.214 120.431 120.400 -0.305 0.000 2.025 465 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 465 K C 1.922 178.332 176.600 -0.317 0.000 1.049 465 K CA 1.770 57.808 56.287 -0.414 0.000 0.933 465 K CB -0.233 31.830 32.500 -0.728 0.000 0.714 465 K HN 0.230 nan 8.250 nan 0.000 0.438 466 E N 0.268 120.206 120.200 -0.436 0.000 2.107 466 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 466 E C 2.024 178.468 176.600 -0.261 0.000 0.982 466 E CA 0.979 57.111 56.400 -0.447 0.000 0.809 466 E CB -0.096 28.978 29.700 -1.043 0.000 0.756 466 E HN 0.464 nan 8.360 nan 0.000 0.459 467 A N 2.079 124.747 122.820 -0.254 0.000 1.933 467 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 467 A C 1.962 179.475 177.584 -0.118 0.000 1.175 467 A CA 1.266 53.245 52.037 -0.098 0.000 0.628 467 A CB -0.411 18.515 19.000 -0.123 0.000 0.814 467 A HN 0.153 nan 8.150 nan 0.000 0.444 468 N N -0.603 117.978 118.700 -0.199 0.000 2.216 468 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 468 N C 1.821 177.374 175.510 0.072 0.000 1.017 468 N CA 1.441 54.434 53.050 -0.095 0.000 0.861 468 N CB -0.276 38.125 38.487 -0.143 0.000 0.986 468 N HN 0.535 nan 8.380 nan 0.000 0.428 469 M N 0.662 120.277 119.600 0.024 0.000 2.080 469 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 469 M C 2.307 178.561 176.300 -0.076 0.000 1.068 469 M CA 1.445 56.769 55.300 0.040 0.000 1.109 469 M CB -0.277 32.308 32.600 -0.025 0.000 1.342 469 M HN 0.100 nan 8.290 nan 0.000 0.405 470 A N 0.195 122.991 122.820 -0.039 0.000 2.015 470 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 470 A C 2.348 179.913 177.584 -0.032 0.000 1.163 470 A CA 1.633 53.646 52.037 -0.040 0.000 0.646 470 A CB -0.766 18.247 19.000 0.021 0.000 0.806 470 A HN 0.498 nan 8.150 nan 0.000 0.448 471 A N -0.719 122.115 122.820 0.022 0.000 1.902 471 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 471 A C 2.054 179.698 177.584 0.101 0.000 1.181 471 A CA 1.656 53.732 52.037 0.065 0.000 0.623 471 A CB -0.658 18.393 19.000 0.085 0.000 0.818 471 A HN 1.123 nan 8.150 nan 0.000 0.443 472 Y N -2.628 117.670 120.300 -0.002 0.000 2.442 472 Y HA 0.462 5.012 4.550 0.001 0.000 0.250 472 Y C 0.840 176.740 175.900 -0.001 0.000 1.113 472 Y CA 0.338 58.439 58.100 0.003 0.000 1.273 472 Y CB 0.304 38.768 38.460 0.005 0.000 1.138 472 Y HN 0.283 nan 8.280 nan 0.000 0.522 473 D N -0.095 119.873 120.400 -0.719 0.000 3.766 473 D HA 0.355 4.995 4.640 -0.000 0.000 0.154 473 D C -1.326 174.779 176.300 -0.325 0.000 1.496 473 D CA -0.235 53.378 54.000 -0.645 0.000 1.389 473 D CB 0.611 40.784 40.800 -1.045 0.000 1.737 473 D HN 0.037 nan 8.370 nan 0.000 0.404 474 K N 0.230 120.462 120.400 -0.280 0.000 2.464 474 K HA 0.782 5.102 4.320 -0.000 0.000 0.253 474 K C -1.010 175.534 176.600 -0.094 0.000 0.933 474 K CA -0.910 55.293 56.287 -0.140 0.000 0.801 474 K CB 2.368 34.804 32.500 -0.107 0.000 1.271 474 K HN 0.379 nan 8.250 nan 0.000 0.430 475 A N 2.557 125.364 122.820 -0.022 0.000 2.346 475 A HA 0.260 4.580 4.320 -0.000 0.000 0.252 475 A C 1.025 178.623 177.584 0.024 0.000 1.089 475 A CA -0.268 51.789 52.037 0.034 0.000 0.797 475 A CB 0.130 19.244 19.000 0.189 0.000 1.047 475 A HN 0.674 nan 8.150 nan 0.000 0.494 476 I N -0.283 120.303 120.570 0.026 0.000 2.385 476 I HA -0.048 4.122 4.170 -0.000 0.000 0.244 476 I C 1.228 177.262 176.117 -0.138 0.000 1.089 476 I CA 1.466 62.709 61.300 -0.095 0.000 1.410 476 I CB -1.462 36.425 38.000 -0.187 0.000 1.117 476 I HN 0.762 nan 8.210 nan 0.000 0.429 477 H N -0.942 118.224 119.070 0.160 0.000 2.645 477 H HA 0.210 4.765 4.556 -0.000 0.000 0.300 477 H C 0.223 175.704 175.328 0.254 0.000 1.065 477 H CA -0.139 56.044 56.048 0.225 0.000 1.173 477 H CB -0.073 29.866 29.762 0.295 0.000 1.383 477 H HN 0.153 nan 8.280 nan 0.000 0.566 478 C N 0.000 119.451 119.300 0.252 0.000 2.653 478 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 478 C CA 0.000 59.076 59.018 0.097 0.000 1.963 478 C CB 0.000 27.835 27.740 0.158 0.000 2.134 478 C HN 0.000 nan 8.230 nan 0.000 0.568