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 2q11_1_B DATA FIRST_RESID -2 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPQVTVRA DATA SEQUENCE NIAAITESDK FFIQGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFPLQQSEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTQQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.310 174.600 -0.483 0.000 1.055 -2 S CA 0.000 58.066 58.200 -0.224 0.000 1.107 -2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 -1 F N 3.495 123.479 119.950 0.057 0.000 2.389 -1 F HA 0.386 4.913 4.527 -0.000 0.000 0.327 -1 F C 1.240 177.072 175.800 0.053 0.000 1.204 -1 F CA -0.751 57.286 58.000 0.061 0.000 1.209 -1 F CB 0.603 39.649 39.000 0.078 0.000 1.460 -1 F HN 0.239 nan 8.300 nan 0.000 0.537 0 V N -0.860 119.132 119.914 0.130 0.000 2.295 0 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 0 V C 1.656 177.811 176.094 0.101 0.000 1.049 0 V CA 2.088 64.444 62.300 0.095 0.000 1.024 0 V CB -0.588 31.264 31.823 0.047 0.000 0.648 0 V HN 0.630 nan 8.190 nan 0.000 0.447 1 E N -0.078 120.190 120.200 0.113 0.000 2.515 1 E HA -0.063 4.287 4.350 -0.000 0.000 0.201 1 E C 1.851 178.538 176.600 0.145 0.000 1.071 1 E CA 1.098 57.570 56.400 0.121 0.000 0.880 1 E CB -0.286 29.491 29.700 0.129 0.000 0.828 1 E HN 0.617 nan 8.360 nan 0.000 0.540 2 M N 0.669 120.363 119.600 0.156 0.000 2.491 2 M HA 0.096 4.576 4.480 -0.000 0.000 0.259 2 M C 0.287 176.649 176.300 0.102 0.000 1.163 2 M CA 0.003 55.392 55.300 0.148 0.000 1.109 2 M CB 1.131 33.838 32.600 0.178 0.000 1.353 2 M HN -0.106 nan 8.290 nan 0.000 0.500 3 V N 2.441 122.413 119.914 0.096 0.000 2.673 3 V HA -0.073 4.047 4.120 -0.000 0.000 0.303 3 V C 0.062 176.170 176.094 0.024 0.000 1.046 3 V CA 0.488 62.827 62.300 0.065 0.000 1.126 3 V CB 0.367 32.225 31.823 0.058 0.000 0.934 3 V HN 0.567 nan 8.190 nan 0.000 0.487 4 D N 3.468 123.881 120.400 0.021 0.000 2.990 4 D HA -0.164 4.476 4.640 -0.000 0.000 0.245 4 D C 0.417 176.699 176.300 -0.031 0.000 1.120 4 D CA 1.000 55.000 54.000 0.000 0.000 0.838 4 D CB -0.671 40.124 40.800 -0.009 0.000 1.000 4 D HN 0.894 nan 8.370 nan 0.000 0.420 5 N N 0.995 119.691 118.700 -0.006 0.000 2.241 5 N HA 0.160 4.900 4.740 -0.000 0.000 0.238 5 N C -0.208 175.314 175.510 0.019 0.000 1.244 5 N CA -0.182 52.866 53.050 -0.003 0.000 0.880 5 N CB 0.117 38.635 38.487 0.052 0.000 1.179 5 N HN 0.386 nan 8.380 nan 0.000 0.513 6 L N -0.207 121.015 121.223 -0.002 0.000 2.301 6 L HA 0.668 5.008 4.340 -0.000 0.000 0.264 6 L C 0.256 177.061 176.870 -0.109 0.000 1.016 6 L CA -0.907 53.917 54.840 -0.027 0.000 0.821 6 L CB 2.080 44.153 42.059 0.023 0.000 1.346 6 L HN -0.044 nan 8.230 nan 0.000 0.429 7 R N -0.797 119.471 120.500 -0.386 0.000 3.174 7 R HA 0.688 5.028 4.340 -0.000 0.000 0.261 7 R C -0.334 175.471 176.300 -0.825 0.000 1.071 7 R CA -0.263 55.518 56.100 -0.532 0.000 0.936 7 R CB 1.224 31.233 30.300 -0.484 0.000 1.436 7 R HN 0.831 nan 8.270 nan 0.000 0.424 8 G N 0.944 109.428 108.800 -0.526 0.000 2.964 8 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.229 8 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.229 8 G C -1.007 173.806 174.900 -0.146 0.000 1.395 8 G CA 0.321 45.328 45.100 -0.154 0.000 1.060 8 G HN 0.573 nan 8.290 nan 0.000 0.568 9 K N -0.754 119.517 120.400 -0.214 0.000 2.530 9 K HA 0.486 4.806 4.320 -0.000 0.000 0.328 9 K C 0.902 177.342 176.600 -0.267 0.000 1.266 9 K CA 0.834 56.986 56.287 -0.226 0.000 1.084 9 K CB 0.728 33.158 32.500 -0.116 0.000 1.379 9 K HN 0.969 nan 8.250 nan 0.000 0.491 10 S N 2.484 117.904 115.700 -0.467 0.000 2.408 10 S HA -0.248 4.222 4.470 -0.000 0.000 0.241 10 S C 1.760 176.307 174.600 -0.088 0.000 1.080 10 S CA 2.566 60.555 58.200 -0.351 0.000 1.109 10 S CB -0.490 62.616 63.200 -0.156 0.000 0.966 10 S HN 0.862 nan 8.310 nan 0.000 0.449 11 G N -0.258 108.509 108.800 -0.055 0.000 2.485 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 11 G C 1.294 176.203 174.900 0.014 0.000 1.115 11 G CA 0.985 46.082 45.100 -0.004 0.000 0.751 11 G HN 0.716 nan 8.290 nan 0.000 0.567 12 Q N -0.616 119.190 119.800 0.010 0.000 2.217 12 Q HA 0.389 4.729 4.340 -0.000 0.000 0.217 12 Q C 0.843 176.989 176.000 0.243 0.000 0.844 12 Q CA 0.092 55.953 55.803 0.097 0.000 0.957 12 Q CB 1.256 30.016 28.738 0.036 0.000 1.127 12 Q HN 0.461 nan 8.270 nan 0.000 0.503 13 G N 0.940 109.784 108.800 0.074 0.000 2.716 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 13 G C -1.103 173.786 174.900 -0.019 0.000 1.337 13 G CA -0.917 44.217 45.100 0.056 0.000 0.829 13 G HN 0.165 nan 8.290 nan 0.000 0.599 14 Y N 0.365 120.657 120.300 -0.013 0.000 2.299 14 Y HA 0.633 5.183 4.550 -0.000 0.000 0.326 14 Y C 0.900 176.754 175.900 -0.076 0.000 1.164 14 Y CA 0.425 58.464 58.100 -0.101 0.000 1.234 14 Y CB 1.265 39.665 38.460 -0.099 0.000 1.219 14 Y HN 0.828 nan 8.280 nan 0.000 0.497 15 Y N -0.311 120.056 120.300 0.111 0.000 2.609 15 Y HA 0.809 5.359 4.550 -0.000 0.000 0.342 15 Y C -1.728 174.200 175.900 0.047 0.000 1.058 15 Y CA -1.848 56.267 58.100 0.023 0.000 1.055 15 Y CB 0.701 39.190 38.460 0.047 0.000 1.292 15 Y HN 0.468 nan 8.280 nan 0.000 0.476 16 V N 0.803 120.885 119.914 0.279 0.000 3.074 16 V HA 0.472 4.592 4.120 -0.000 0.000 0.314 16 V C -1.025 175.195 176.094 0.209 0.000 1.117 16 V CA -0.945 61.471 62.300 0.193 0.000 1.014 16 V CB 1.952 33.809 31.823 0.057 0.000 1.057 16 V HN 0.973 nan 8.190 nan 0.000 0.438 17 E N 4.171 124.485 120.200 0.189 0.000 2.200 17 E HA 0.530 4.880 4.350 -0.000 0.000 0.283 17 E C -0.989 175.643 176.600 0.053 0.000 1.015 17 E CA -0.344 56.140 56.400 0.141 0.000 0.819 17 E CB 1.005 30.813 29.700 0.180 0.000 1.081 17 E HN 0.666 nan 8.360 nan 0.000 0.397 18 M N 2.065 121.681 119.600 0.027 0.000 2.658 18 M HA 0.352 4.832 4.480 -0.000 0.000 0.295 18 M C -0.790 175.512 176.300 0.003 0.000 1.248 18 M CA -0.919 54.375 55.300 -0.010 0.000 0.843 18 M CB 2.599 35.174 32.600 -0.042 0.000 1.749 18 M HN 0.498 nan 8.290 nan 0.000 0.464 19 T N -0.252 114.301 114.554 -0.001 0.000 2.879 19 T HA 0.743 5.093 4.350 -0.000 0.000 0.290 19 T C -0.711 173.992 174.700 0.006 0.000 0.993 19 T CA -0.820 61.282 62.100 0.003 0.000 0.975 19 T CB 1.125 69.995 68.868 0.004 0.000 0.981 19 T HN 0.658 nan 8.240 nan 0.000 0.439 20 V N 0.024 119.922 119.914 -0.027 0.000 2.715 20 V HA 1.023 5.143 4.120 -0.000 0.000 0.310 20 V C 0.596 176.702 176.094 0.020 0.000 1.054 20 V CA 0.211 62.471 62.300 -0.068 0.000 0.928 20 V CB 0.614 32.232 31.823 -0.342 0.000 1.007 20 V HN 1.998 nan 8.190 nan 0.000 0.437 21 G N 2.996 111.853 108.800 0.095 0.000 2.796 21 G HA2 0.112 4.072 3.960 -0.000 0.000 0.571 21 G HA3 0.112 4.072 3.960 -0.000 0.000 0.571 21 G C -0.406 174.566 174.900 0.121 0.000 1.370 21 G CA -0.304 44.909 45.100 0.189 0.000 0.856 21 G HN 1.877 nan 8.290 nan 0.000 0.538 22 S N 2.166 117.936 115.700 0.116 0.000 2.733 22 S HA 0.716 5.186 4.470 -0.000 0.000 0.294 22 S C -2.392 172.246 174.600 0.063 0.000 1.149 22 S CA -0.622 57.623 58.200 0.076 0.000 1.034 22 S CB 2.948 66.190 63.200 0.070 0.000 1.015 22 S HN 0.817 nan 8.310 nan 0.000 0.486 23 P HA 0.311 nan 4.420 nan 0.000 0.274 23 P C -2.890 174.437 177.300 0.044 0.000 1.237 23 P CA -1.783 61.339 63.100 0.038 0.000 0.793 23 P CB -0.788 30.926 31.700 0.024 0.000 0.977 24 P HA -0.041 nan 4.420 nan 0.000 0.255 24 P C -0.386 176.934 177.300 0.032 0.000 1.151 24 P CA 1.106 64.226 63.100 0.033 0.000 0.767 24 P CB -0.089 31.623 31.700 0.019 0.000 0.736 25 Q N 1.964 121.789 119.800 0.042 0.000 2.333 25 Q HA 0.312 4.652 4.340 -0.000 0.000 0.265 25 Q C -0.359 175.655 176.000 0.024 0.000 0.989 25 Q CA -0.428 55.400 55.803 0.042 0.000 0.842 25 Q CB 1.278 30.073 28.738 0.094 0.000 1.262 25 Q HN 0.329 nan 8.270 nan 0.000 0.451 26 T N 3.917 118.483 114.554 0.019 0.000 2.806 26 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 26 T C -0.254 174.460 174.700 0.023 0.000 0.966 26 T CA -0.294 61.817 62.100 0.019 0.000 1.060 26 T CB 0.430 69.310 68.868 0.021 0.000 0.927 26 T HN 0.348 nan 8.240 nan 0.000 0.485 27 L N 2.810 124.047 121.223 0.024 0.000 2.359 27 L HA 0.521 4.861 4.340 -0.000 0.000 0.256 27 L C -0.155 176.732 176.870 0.028 0.000 1.026 27 L CA -1.133 53.723 54.840 0.027 0.000 0.828 27 L CB 2.262 44.337 42.059 0.026 0.000 1.406 27 L HN 0.534 nan 8.230 nan 0.000 0.413 28 N N 1.270 119.970 118.700 -0.002 0.000 2.425 28 N HA 0.533 5.273 4.740 -0.000 0.000 0.268 28 N C -1.273 174.250 175.510 0.021 0.000 0.991 28 N CA -0.601 52.419 53.050 -0.051 0.000 0.931 28 N CB 1.445 39.703 38.487 -0.380 0.000 1.130 28 N HN 0.233 nan 8.380 nan 0.000 0.493 29 I N 2.945 123.557 120.570 0.070 0.000 2.433 29 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 29 I C -0.058 176.040 176.117 -0.032 0.000 1.001 29 I CA -0.838 60.483 61.300 0.035 0.000 1.119 29 I CB 1.385 39.423 38.000 0.063 0.000 1.289 29 I HN 0.423 nan 8.210 nan 0.000 0.438 30 L N 7.278 128.329 121.223 -0.287 0.000 2.410 30 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 30 L C -0.185 176.507 176.870 -0.296 0.000 1.144 30 L CA 0.144 54.709 54.840 -0.459 0.000 0.863 30 L CB 0.820 42.150 42.059 -1.216 0.000 1.140 30 L HN 0.341 nan 8.230 nan 0.000 0.463 31 V N 4.971 124.773 119.914 -0.187 0.000 2.405 31 V HA 0.219 4.339 4.120 -0.000 0.000 0.264 31 V C -0.335 175.644 176.094 -0.191 0.000 1.048 31 V CA -0.207 61.976 62.300 -0.194 0.000 0.966 31 V CB 0.771 32.501 31.823 -0.156 0.000 1.015 31 V HN 0.793 nan 8.190 nan 0.000 0.477 32 D N 3.206 123.480 120.400 -0.209 0.000 2.473 32 D HA 0.239 4.879 4.640 -0.000 0.000 0.253 32 D C 0.939 177.165 176.300 -0.124 0.000 1.233 32 D CA -0.264 53.643 54.000 -0.155 0.000 0.908 32 D CB 1.797 42.504 40.800 -0.155 0.000 1.170 32 D HN 0.550 nan 8.370 nan 0.000 0.558 33 T N 0.193 114.680 114.554 -0.112 0.000 3.252 33 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 33 T C 1.371 176.158 174.700 0.146 0.000 1.123 33 T CA 0.217 62.292 62.100 -0.043 0.000 1.006 33 T CB 0.191 68.906 68.868 -0.255 0.000 0.992 33 T HN 0.313 nan 8.240 nan 0.000 0.547 34 G N 0.731 109.589 108.800 0.097 0.000 3.044 34 G HA2 0.403 4.363 3.960 -0.000 0.000 0.223 34 G HA3 0.403 4.363 3.960 -0.000 0.000 0.223 34 G C 0.360 175.380 174.900 0.200 0.000 1.123 34 G CA 0.162 45.378 45.100 0.192 0.000 0.765 34 G HN 0.746 nan 8.290 nan 0.000 0.546 35 S N -1.544 114.195 115.700 0.066 0.000 2.661 35 S HA 0.647 5.117 4.470 -0.000 0.000 0.285 35 S C -0.039 174.556 174.600 -0.008 0.000 1.138 35 S CA -0.324 57.891 58.200 0.024 0.000 0.855 35 S CB 1.986 65.206 63.200 0.034 0.000 1.136 35 S HN -0.105 nan 8.310 nan 0.000 0.484 36 S N 0.596 116.298 115.700 0.004 0.000 2.730 36 S HA 0.378 4.848 4.470 -0.000 0.000 0.244 36 S C -0.521 174.126 174.600 0.078 0.000 1.022 36 S CA -0.478 57.734 58.200 0.019 0.000 1.014 36 S CB -0.470 62.732 63.200 0.003 0.000 0.963 36 S HN 0.707 nan 8.310 nan 0.000 0.540 37 N N 0.933 119.698 118.700 0.109 0.000 2.370 37 N HA 0.459 5.199 4.740 -0.000 0.000 0.303 37 N C -1.389 174.232 175.510 0.184 0.000 1.103 37 N CA -0.522 52.627 53.050 0.165 0.000 0.848 37 N CB 1.214 39.837 38.487 0.225 0.000 1.235 37 N HN 0.247 nan 8.380 nan 0.000 0.496 38 F N 1.648 121.601 119.950 0.005 0.000 2.350 38 F HA 0.659 5.186 4.527 -0.000 0.000 0.365 38 F C -0.568 175.175 175.800 -0.095 0.000 1.122 38 F CA -0.716 57.246 58.000 -0.063 0.000 1.139 38 F CB 0.273 39.257 39.000 -0.028 0.000 1.220 38 F HN 0.459 nan 8.300 nan 0.000 0.499 39 A N 6.265 128.945 122.820 -0.235 0.000 2.393 39 A HA 0.742 5.062 4.320 -0.000 0.000 0.306 39 A C -1.376 175.952 177.584 -0.425 0.000 1.050 39 A CA -0.540 51.211 52.037 -0.475 0.000 0.724 39 A CB 1.664 20.157 19.000 -0.845 0.000 1.248 39 A HN 0.863 nan 8.150 nan 0.000 0.424 40 V N -0.277 119.422 119.914 -0.359 0.000 3.007 40 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 40 V C 0.311 176.440 176.094 0.058 0.000 1.120 40 V CA -0.235 61.989 62.300 -0.126 0.000 0.980 40 V CB 1.371 33.049 31.823 -0.242 0.000 1.033 40 V HN 1.643 nan 8.190 nan 0.000 0.429 41 G N 1.388 110.328 108.800 0.234 0.000 2.340 41 G HA2 0.545 4.505 3.960 -0.000 0.000 0.245 41 G HA3 0.545 4.505 3.960 -0.000 0.000 0.245 41 G C 0.422 175.437 174.900 0.192 0.000 1.294 41 G CA 0.107 45.323 45.100 0.194 0.000 0.896 41 G HN 1.986 nan 8.290 nan 0.000 0.522 42 A N 1.355 124.275 122.820 0.167 0.000 2.643 42 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 42 A C 0.516 178.233 177.584 0.221 0.000 1.065 42 A CA 0.550 52.729 52.037 0.236 0.000 0.986 42 A CB 0.041 19.115 19.000 0.123 0.000 1.212 42 A HN 1.968 nan 8.150 nan 0.000 0.516 43 A N 0.653 123.446 122.820 -0.044 0.000 2.594 43 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 43 A C -3.325 173.654 177.584 -1.007 0.000 1.061 43 A CA -1.226 50.612 52.037 -0.331 0.000 0.689 43 A CB 1.014 19.951 19.000 -0.106 0.000 1.280 43 A HN 0.068 nan 8.150 nan 0.000 0.406 44 P HA 0.178 nan 4.420 nan 0.000 0.266 44 P C -0.955 176.110 177.300 -0.390 0.000 1.195 44 P CA 0.676 63.284 63.100 -0.820 0.000 0.768 44 P CB 0.447 31.951 31.700 -0.327 0.000 0.838 45 H N 3.948 122.761 119.070 -0.429 0.000 3.029 45 H HA 0.189 4.745 4.556 -0.000 0.000 0.358 45 H C -1.965 173.226 175.328 -0.229 0.000 1.129 45 H CA -1.675 54.167 56.048 -0.344 0.000 1.230 45 H CB 2.413 31.892 29.762 -0.472 0.000 1.827 45 H HN 0.135 nan 8.280 nan 0.000 0.530 46 P HA -0.146 nan 4.420 nan 0.000 0.221 46 P C 1.084 178.616 177.300 0.387 0.000 1.141 46 P CA 1.301 64.362 63.100 -0.066 0.000 0.794 46 P CB -0.007 31.577 31.700 -0.195 0.000 0.764 47 F N -0.966 119.158 119.950 0.289 0.000 2.383 47 F HA 0.136 4.663 4.527 -0.000 0.000 0.287 47 F C 1.584 177.371 175.800 -0.023 0.000 1.069 47 F CA -0.611 57.449 58.000 0.100 0.000 1.402 47 F CB -0.154 38.860 39.000 0.023 0.000 1.116 47 F HN -0.291 nan 8.300 nan 0.000 0.549 48 L N 1.222 122.480 121.223 0.059 0.000 2.499 48 L HA -0.093 4.247 4.340 -0.000 0.000 0.273 48 L C 0.879 177.836 176.870 0.146 0.000 1.195 48 L CA 0.081 54.882 54.840 -0.065 0.000 0.882 48 L CB 0.331 42.206 42.059 -0.308 0.000 1.133 48 L HN 0.152 nan 8.230 nan 0.000 0.483 49 H N 2.582 121.642 119.070 -0.016 0.000 2.595 49 H HA 0.186 4.742 4.556 -0.000 0.000 0.265 49 H C -0.078 175.291 175.328 0.069 0.000 0.953 49 H CA 0.193 56.253 56.048 0.020 0.000 1.197 49 H CB 0.403 30.160 29.762 -0.008 0.000 1.438 49 H HN 0.544 nan 8.280 nan 0.000 0.531 50 R N -1.364 119.270 120.500 0.223 0.000 2.728 50 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 50 R C -1.712 174.794 176.300 0.343 0.000 1.030 50 R CA -1.109 55.118 56.100 0.212 0.000 0.876 50 R CB 1.648 32.000 30.300 0.088 0.000 1.259 50 R HN 0.088 nan 8.270 nan 0.000 0.468 51 Y N -2.747 117.551 120.300 -0.004 0.000 2.677 51 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 51 Y C -1.559 174.384 175.900 0.073 0.000 1.196 51 Y CA -1.735 56.371 58.100 0.011 0.000 1.059 51 Y CB 0.653 39.095 38.460 -0.031 0.000 1.315 51 Y HN 0.581 nan 8.280 nan 0.000 0.455 52 Y N 2.996 123.324 120.300 0.046 0.000 2.569 52 Y HA 0.211 4.761 4.550 -0.000 0.000 0.332 52 Y C -0.307 175.530 175.900 -0.105 0.000 1.120 52 Y CA -0.426 57.641 58.100 -0.055 0.000 1.416 52 Y CB 0.737 39.164 38.460 -0.055 0.000 1.210 52 Y HN 0.645 nan 8.280 nan 0.000 0.528 53 Q N 7.413 127.048 119.800 -0.275 0.000 2.563 53 Q HA 0.240 4.580 4.340 -0.000 0.000 0.232 53 Q C 0.981 176.614 176.000 -0.612 0.000 1.106 53 Q CA -0.390 55.159 55.803 -0.423 0.000 0.913 53 Q CB 0.738 29.307 28.738 -0.281 0.000 1.175 53 Q HN 0.803 nan 8.270 nan 0.000 0.540 54 R N 0.685 120.600 120.500 -0.975 0.000 2.139 54 R HA -0.236 4.104 4.340 -0.000 0.000 0.243 54 R C 1.403 177.391 176.300 -0.520 0.000 1.145 54 R CA 1.556 57.038 56.100 -1.031 0.000 0.976 54 R CB 0.081 29.516 30.300 -1.442 0.000 0.866 54 R HN 0.493 nan 8.270 nan 0.000 0.449 55 Q N 0.469 120.057 119.800 -0.353 0.000 2.291 55 Q HA -0.061 4.279 4.340 -0.000 0.000 0.205 55 Q C 1.725 177.658 176.000 -0.111 0.000 0.970 55 Q CA 1.023 56.721 55.803 -0.175 0.000 0.876 55 Q CB -0.151 28.507 28.738 -0.134 0.000 0.935 55 Q HN 0.367 nan 8.270 nan 0.000 0.455 56 L N -0.427 120.716 121.223 -0.133 0.000 2.446 56 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 56 L C 0.817 177.679 176.870 -0.014 0.000 1.116 56 L CA -0.108 54.692 54.840 -0.067 0.000 0.844 56 L CB 0.109 42.123 42.059 -0.074 0.000 0.970 56 L HN 0.025 nan 8.230 nan 0.000 0.457 57 S N -0.351 115.348 115.700 -0.000 0.000 2.499 57 S HA 0.147 4.617 4.470 -0.000 0.000 0.279 57 S C 1.193 175.860 174.600 0.112 0.000 1.219 57 S CA -0.462 57.791 58.200 0.090 0.000 1.062 57 S CB 1.218 64.531 63.200 0.188 0.000 0.978 57 S HN 0.297 nan 8.310 nan 0.000 0.489 58 S N 2.589 118.346 115.700 0.094 0.000 2.562 58 S HA -0.010 4.460 4.470 -0.000 0.000 0.221 58 S C 1.178 175.835 174.600 0.095 0.000 0.975 58 S CA 0.582 58.832 58.200 0.082 0.000 0.918 58 S CB -0.383 62.850 63.200 0.055 0.000 0.772 58 S HN 0.837 nan 8.310 nan 0.000 0.531 59 T N -2.252 112.378 114.554 0.126 0.000 3.085 59 T HA 0.262 4.612 4.350 -0.000 0.000 0.264 59 T C 0.055 174.845 174.700 0.151 0.000 1.019 59 T CA -0.638 61.529 62.100 0.112 0.000 0.910 59 T CB -0.620 68.307 68.868 0.098 0.000 1.059 59 T HN 0.383 nan 8.240 nan 0.000 0.542 60 Y N 3.078 123.426 120.300 0.081 0.000 2.497 60 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 60 Y C 0.070 176.010 175.900 0.067 0.000 1.199 60 Y CA -1.016 57.142 58.100 0.098 0.000 1.425 60 Y CB 0.451 38.953 38.460 0.070 0.000 1.291 60 Y HN 0.066 nan 8.280 nan 0.000 0.562 61 R N 4.438 124.448 120.500 -0.816 0.000 2.538 61 R HA 0.177 4.517 4.340 -0.000 0.000 0.292 61 R C -1.689 174.109 176.300 -0.837 0.000 1.008 61 R CA -0.978 54.716 56.100 -0.676 0.000 0.896 61 R CB 1.259 31.408 30.300 -0.252 0.000 1.187 61 R HN 0.637 nan 8.270 nan 0.000 0.440 62 D N 3.342 123.355 120.400 -0.645 0.000 2.277 62 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 62 D C 0.618 176.861 176.300 -0.095 0.000 1.134 62 D CA -0.120 53.721 54.000 -0.266 0.000 0.863 62 D CB 1.277 42.047 40.800 -0.051 0.000 1.143 62 D HN 0.497 nan 8.370 nan 0.000 0.458 63 L N 3.412 124.627 121.223 -0.014 0.000 2.591 63 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 63 L C 0.833 177.720 176.870 0.028 0.000 1.133 63 L CA -0.077 54.770 54.840 0.010 0.000 0.880 63 L CB -0.147 41.935 42.059 0.039 0.000 1.033 63 L HN 0.429 nan 8.230 nan 0.000 0.450 64 R N 0.841 121.366 120.500 0.041 0.000 3.225 64 R HA -0.216 4.124 4.340 -0.000 0.000 0.245 64 R C -0.059 176.268 176.300 0.046 0.000 0.928 64 R CA 0.677 56.804 56.100 0.045 0.000 0.632 64 R CB -1.529 28.788 30.300 0.028 0.000 1.038 64 R HN 0.234 nan 8.270 nan 0.000 0.461 65 K N 0.106 120.542 120.400 0.060 0.000 2.565 65 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 65 K C -0.265 176.380 176.600 0.075 0.000 0.958 65 K CA -0.269 56.053 56.287 0.057 0.000 0.806 65 K CB 1.700 34.232 32.500 0.054 0.000 1.194 65 K HN 0.188 nan 8.250 nan 0.000 0.434 66 G N 1.696 110.535 108.800 0.064 0.000 2.412 66 G HA2 0.536 4.496 3.960 -0.000 0.000 0.318 66 G HA3 0.536 4.496 3.960 -0.000 0.000 0.318 66 G C -1.315 173.628 174.900 0.071 0.000 1.146 66 G CA -0.564 44.582 45.100 0.076 0.000 0.882 66 G HN 0.408 nan 8.290 nan 0.000 0.501 67 V N 1.989 121.952 119.914 0.083 0.000 2.656 67 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 67 V C -1.864 174.196 176.094 -0.057 0.000 1.051 67 V CA -1.100 61.216 62.300 0.027 0.000 0.893 67 V CB 1.767 33.623 31.823 0.056 0.000 0.999 67 V HN 0.781 nan 8.190 nan 0.000 0.426 68 Y N 5.783 125.912 120.300 -0.285 0.000 2.332 68 Y HA 0.748 5.298 4.550 -0.000 0.000 0.326 68 Y C -1.323 174.261 175.900 -0.526 0.000 0.978 68 Y CA -0.704 57.168 58.100 -0.380 0.000 1.205 68 Y CB 1.854 40.192 38.460 -0.203 0.000 1.131 68 Y HN 0.483 nan 8.280 nan 0.000 0.462 69 V N 9.525 128.605 119.914 -1.390 0.000 2.350 69 V HA 0.520 4.640 4.120 -0.000 0.000 0.285 69 V C -2.435 173.010 176.094 -1.083 0.000 1.014 69 V CA -1.545 60.012 62.300 -1.238 0.000 0.831 69 V CB 1.508 32.472 31.823 -1.431 0.000 1.000 69 V HN 0.677 nan 8.190 nan 0.000 0.433 70 P HA 0.402 nan 4.420 nan 0.000 0.301 70 P C -0.943 176.337 177.300 -0.034 0.000 1.350 70 P CA -0.418 62.463 63.100 -0.365 0.000 0.941 70 P CB 2.948 34.493 31.700 -0.258 0.000 1.128 71 Y N 2.032 122.286 120.300 -0.076 0.000 2.808 71 Y HA 0.361 4.911 4.550 -0.000 0.000 0.244 71 Y C -0.219 175.695 175.900 0.023 0.000 1.033 71 Y CA 0.786 58.891 58.100 0.008 0.000 1.415 71 Y CB 0.428 38.934 38.460 0.077 0.000 1.420 71 Y HN 0.296 nan 8.280 nan 0.000 0.484 72 T N 1.574 116.118 114.554 -0.015 0.000 3.291 72 T HA 0.279 4.629 4.350 -0.000 0.000 0.344 72 T C -1.039 173.675 174.700 0.023 0.000 1.293 72 T CA -0.170 61.868 62.100 -0.102 0.000 1.108 72 T CB 1.656 70.364 68.868 -0.267 0.000 1.231 72 T HN 0.356 nan 8.240 nan 0.000 0.474 73 Q N -0.202 119.611 119.800 0.021 0.000 2.397 73 Q HA -0.133 4.207 4.340 -0.000 0.000 0.253 73 Q C 0.199 176.249 176.000 0.082 0.000 1.026 73 Q CA 1.905 57.738 55.803 0.048 0.000 1.066 73 Q CB -1.953 26.811 28.738 0.044 0.000 1.553 73 Q HN 1.317 nan 8.270 nan 0.000 0.538 74 G N -1.402 107.456 108.800 0.097 0.000 2.600 74 G HA2 0.733 4.692 3.960 -0.000 0.000 0.293 74 G HA3 0.733 4.692 3.960 -0.000 0.000 0.293 74 G C -1.518 173.435 174.900 0.088 0.000 1.408 74 G CA -0.408 44.767 45.100 0.124 0.000 0.782 74 G HN 0.749 nan 8.290 nan 0.000 0.482 75 K N -1.563 118.884 120.400 0.078 0.000 2.870 75 K HA 0.515 4.835 4.320 -0.000 0.000 0.290 75 K C -1.684 174.889 176.600 -0.045 0.000 1.070 75 K CA -0.923 55.313 56.287 -0.085 0.000 0.843 75 K CB 0.506 32.865 32.500 -0.234 0.000 1.475 75 K HN 1.327 nan 8.250 nan 0.000 0.359 76 W N 0.701 121.797 121.300 -0.341 0.000 2.915 76 W HA 0.739 5.399 4.660 -0.000 0.000 0.337 76 W C -1.374 174.993 176.519 -0.252 0.000 1.102 76 W CA -0.524 56.611 57.345 -0.349 0.000 1.224 76 W CB 1.231 30.267 29.460 -0.707 0.000 1.416 76 W HN 0.694 nan 8.180 nan 0.000 0.503 77 E N 1.125 121.418 120.200 0.156 0.000 2.212 77 E HA 0.672 5.022 4.350 -0.000 0.000 0.268 77 E C -0.079 176.694 176.600 0.287 0.000 0.902 77 E CA -0.588 55.891 56.400 0.133 0.000 0.779 77 E CB 2.575 32.365 29.700 0.150 0.000 1.172 77 E HN 0.681 nan 8.360 nan 0.000 0.409 78 G N 1.498 110.462 108.800 0.273 0.000 2.921 78 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 78 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 78 G C -1.261 173.759 174.900 0.200 0.000 1.370 78 G CA -0.625 44.650 45.100 0.293 0.000 0.847 78 G HN 0.425 nan 8.290 nan 0.000 0.532 79 E N 0.378 120.690 120.200 0.187 0.000 2.316 79 E HA 0.314 4.664 4.350 -0.000 0.000 0.254 79 E C -0.423 176.285 176.600 0.179 0.000 0.902 79 E CA -0.466 56.030 56.400 0.159 0.000 0.801 79 E CB 2.199 31.982 29.700 0.138 0.000 1.270 79 E HN 0.314 nan 8.360 nan 0.000 0.414 80 L N 2.054 123.375 121.223 0.164 0.000 2.483 80 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 80 L C 0.893 177.866 176.870 0.172 0.000 1.213 80 L CA 0.366 55.302 54.840 0.161 0.000 0.843 80 L CB 0.181 42.316 42.059 0.128 0.000 1.107 80 L HN 0.721 nan 8.230 nan 0.000 0.487 81 G N 0.378 109.285 108.800 0.179 0.000 2.430 81 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 81 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 81 G C -1.196 173.797 174.900 0.154 0.000 1.330 81 G CA 0.101 45.301 45.100 0.166 0.000 0.813 81 G HN 0.695 nan 8.290 nan 0.000 0.487 82 T N -2.315 112.302 114.554 0.106 0.000 2.865 82 T HA 0.812 5.161 4.350 -0.000 0.000 0.294 82 T C -1.418 173.383 174.700 0.169 0.000 1.119 82 T CA -0.444 61.729 62.100 0.123 0.000 1.007 82 T CB 2.953 71.855 68.868 0.057 0.000 1.225 82 T HN 0.871 nan 8.240 nan 0.000 0.515 83 D N -0.786 119.713 120.400 0.165 0.000 2.808 83 D HA 0.248 4.888 4.640 -0.000 0.000 0.294 83 D C -1.250 175.132 176.300 0.136 0.000 1.278 83 D CA -0.612 53.496 54.000 0.179 0.000 0.756 83 D CB 1.125 42.089 40.800 0.274 0.000 1.271 83 D HN 0.727 nan 8.370 nan 0.000 0.425 84 L N 0.986 122.280 121.223 0.119 0.000 2.349 84 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 84 L C 0.082 177.014 176.870 0.103 0.000 1.115 84 L CA -0.685 54.212 54.840 0.095 0.000 0.820 84 L CB 1.184 43.287 42.059 0.073 0.000 1.135 84 L HN 0.101 nan 8.230 nan 0.000 0.445 85 V N 1.820 121.807 119.914 0.121 0.000 2.864 85 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 85 V C -0.231 175.924 176.094 0.101 0.000 1.073 85 V CA -0.401 61.978 62.300 0.132 0.000 0.956 85 V CB 2.298 34.265 31.823 0.240 0.000 1.023 85 V HN 0.860 nan 8.190 nan 0.000 0.435 86 S N 2.624 118.358 115.700 0.057 0.000 2.541 86 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 86 S C -1.005 173.598 174.600 0.004 0.000 1.133 86 S CA -0.481 57.742 58.200 0.038 0.000 0.876 86 S CB 1.750 64.964 63.200 0.022 0.000 1.105 86 S HN 0.541 nan 8.310 nan 0.000 0.470 87 I N 3.143 123.719 120.570 0.009 0.000 2.460 87 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 87 I C -2.037 174.068 176.117 -0.019 0.000 1.057 87 I CA -2.255 59.041 61.300 -0.007 0.000 1.179 87 I CB 1.497 39.505 38.000 0.012 0.000 1.329 87 I HN 0.375 nan 8.210 nan 0.000 0.478 88 P HA -0.208 nan 4.420 nan 0.000 0.217 88 P C 0.638 177.798 177.300 -0.234 0.000 1.158 88 P CA 1.622 64.600 63.100 -0.202 0.000 0.887 88 P CB 0.035 31.538 31.700 -0.330 0.000 0.792 89 H N -1.211 117.887 119.070 0.048 0.000 2.579 89 H HA 0.535 5.091 4.556 -0.000 0.000 0.289 89 H C 1.050 176.414 175.328 0.059 0.000 1.270 89 H CA 0.174 56.255 56.048 0.055 0.000 1.060 89 H CB -0.275 29.520 29.762 0.056 0.000 1.554 89 H HN 0.132 nan 8.280 nan 0.000 0.515 90 G N 0.716 109.596 108.800 0.133 0.000 2.871 90 G HA2 0.239 4.199 3.960 -0.000 0.000 0.282 90 G HA3 0.239 4.199 3.960 -0.000 0.000 0.282 90 G C -2.739 172.226 174.900 0.108 0.000 1.212 90 G CA -1.113 44.056 45.100 0.116 0.000 0.812 90 G HN -0.077 nan 8.290 nan 0.000 0.547 91 P HA 0.139 nan 4.420 nan 0.000 0.267 91 P C -0.765 176.574 177.300 0.065 0.000 1.205 91 P CA 0.078 63.233 63.100 0.093 0.000 0.765 91 P CB 0.933 32.677 31.700 0.073 0.000 0.828 92 Q N 2.213 122.051 119.800 0.063 0.000 2.962 92 Q HA 0.197 4.537 4.340 -0.000 0.000 0.251 92 Q C 0.330 176.349 176.000 0.033 0.000 1.380 92 Q CA 0.047 55.876 55.803 0.043 0.000 0.926 92 Q CB -0.651 28.113 28.738 0.043 0.000 1.704 92 Q HN 0.349 nan 8.270 nan 0.000 0.563 93 V N -1.947 117.982 119.914 0.025 0.000 2.925 93 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 93 V C -0.307 175.794 176.094 0.011 0.000 1.104 93 V CA -0.775 61.531 62.300 0.009 0.000 0.954 93 V CB 2.469 34.285 31.823 -0.013 0.000 1.022 93 V HN 0.191 nan 8.190 nan 0.000 0.427 94 T N 3.648 118.204 114.554 0.004 0.000 2.829 94 T HA 0.811 5.161 4.350 -0.000 0.000 0.280 94 T C -0.380 174.317 174.700 -0.005 0.000 0.999 94 T CA -0.303 61.807 62.100 0.016 0.000 0.983 94 T CB 1.439 70.319 68.868 0.021 0.000 0.968 94 T HN 1.652 nan 8.240 nan 0.000 0.446 95 V N 1.195 121.112 119.914 0.005 0.000 3.049 95 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 95 V C -0.640 175.462 176.094 0.013 0.000 1.148 95 V CA -1.535 60.743 62.300 -0.036 0.000 0.990 95 V CB 2.057 33.794 31.823 -0.144 0.000 1.039 95 V HN 0.844 nan 8.190 nan 0.000 0.430 96 R N 2.056 122.555 120.500 -0.002 0.000 2.265 96 R HA 0.814 5.154 4.340 -0.000 0.000 0.314 96 R C -0.286 176.038 176.300 0.040 0.000 1.053 96 R CA 0.386 56.510 56.100 0.039 0.000 0.931 96 R CB 1.085 31.400 30.300 0.025 0.000 1.024 96 R HN 1.325 nan 8.270 nan 0.000 0.457 97 A N 4.088 126.983 122.820 0.125 0.000 2.469 97 A HA 0.409 4.729 4.320 -0.000 0.000 0.299 97 A C -1.025 176.687 177.584 0.212 0.000 1.098 97 A CA -1.065 51.071 52.037 0.165 0.000 0.737 97 A CB 1.323 20.520 19.000 0.328 0.000 1.312 97 A HN 0.809 nan 8.150 nan 0.000 0.414 98 N N 0.516 119.334 118.700 0.195 0.000 2.458 98 N HA 0.292 5.032 4.740 -0.000 0.000 0.258 98 N C -0.896 174.770 175.510 0.260 0.000 1.219 98 N CA 0.760 53.923 53.050 0.189 0.000 0.902 98 N CB 0.548 39.129 38.487 0.157 0.000 1.076 98 N HN 0.510 nan 8.380 nan 0.000 0.455 99 I N 1.067 121.752 120.570 0.192 0.000 2.468 99 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 99 I C -0.255 175.911 176.117 0.083 0.000 1.039 99 I CA -0.919 60.436 61.300 0.091 0.000 1.074 99 I CB 1.814 39.821 38.000 0.012 0.000 1.228 99 I HN 0.375 nan 8.210 nan 0.000 0.436 100 A N 5.436 128.270 122.820 0.023 0.000 2.343 100 A HA 0.712 5.032 4.320 -0.000 0.000 0.305 100 A C 0.411 177.994 177.584 -0.002 0.000 1.308 100 A CA -0.336 51.751 52.037 0.083 0.000 0.949 100 A CB 0.134 19.223 19.000 0.148 0.000 1.148 100 A HN 0.787 nan 8.150 nan 0.000 0.545 101 A N 3.984 126.864 122.820 0.101 0.000 2.347 101 A HA 0.555 4.875 4.320 -0.000 0.000 0.287 101 A C 0.094 177.741 177.584 0.105 0.000 1.199 101 A CA -0.346 51.755 52.037 0.107 0.000 0.851 101 A CB -0.302 18.791 19.000 0.154 0.000 1.118 101 A HN 0.766 nan 8.150 nan 0.000 0.525 102 I N 3.417 124.024 120.570 0.061 0.000 2.396 102 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 102 I C 1.328 177.522 176.117 0.129 0.000 1.056 102 I CA 0.032 61.395 61.300 0.105 0.000 1.365 102 I CB 1.137 39.162 38.000 0.042 0.000 1.407 102 I HN 0.821 nan 8.210 nan 0.000 0.509 103 T N 1.116 115.753 114.554 0.138 0.000 2.990 103 T HA 0.165 4.515 4.350 -0.000 0.000 0.249 103 T C 0.279 175.038 174.700 0.099 0.000 1.039 103 T CA -0.188 61.969 62.100 0.095 0.000 1.036 103 T CB 0.079 68.996 68.868 0.081 0.000 0.994 103 T HN 0.745 nan 8.240 nan 0.000 0.489 104 E N 0.964 121.250 120.200 0.144 0.000 2.354 104 E HA 0.561 4.911 4.350 -0.000 0.000 0.283 104 E C -1.439 175.270 176.600 0.182 0.000 0.938 104 E CA -1.002 55.485 56.400 0.145 0.000 0.777 104 E CB 1.833 31.596 29.700 0.105 0.000 1.222 104 E HN 0.214 nan 8.360 nan 0.000 0.423 105 S N 1.664 117.490 115.700 0.210 0.000 2.596 105 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 105 S C -1.552 173.169 174.600 0.203 0.000 1.155 105 S CA -0.980 57.344 58.200 0.206 0.000 0.827 105 S CB 1.893 65.233 63.200 0.234 0.000 1.130 105 S HN 0.615 nan 8.310 nan 0.000 0.467 106 D N 0.339 120.847 120.400 0.180 0.000 2.575 106 D HA 0.407 5.047 4.640 -0.000 0.000 0.250 106 D C -1.205 175.209 176.300 0.190 0.000 1.279 106 D CA -0.381 53.717 54.000 0.164 0.000 0.925 106 D CB 0.505 41.375 40.800 0.117 0.000 1.261 106 D HN 0.715 nan 8.370 nan 0.000 0.567 107 K N 2.687 123.208 120.400 0.202 0.000 3.239 107 K HA -0.228 4.092 4.320 -0.000 0.000 0.270 107 K C -0.536 176.211 176.600 0.245 0.000 1.049 107 K CA 0.479 56.891 56.287 0.209 0.000 0.769 107 K CB -1.503 31.102 32.500 0.175 0.000 1.305 107 K HN 0.479 nan 8.250 nan 0.000 0.469 108 F N 0.017 119.986 119.950 0.031 0.000 2.463 108 F HA 0.326 4.853 4.527 -0.000 0.000 0.271 108 F C 0.372 176.066 175.800 -0.177 0.000 0.888 108 F CA -0.179 57.766 58.000 -0.093 0.000 1.149 108 F CB 0.485 39.329 39.000 -0.260 0.000 1.071 108 F HN -0.027 nan 8.300 nan 0.000 0.802 109 F N 2.327 122.203 119.950 -0.123 0.000 2.450 109 F HA 0.331 4.858 4.527 -0.000 0.000 0.339 109 F C 0.113 175.834 175.800 -0.131 0.000 1.146 109 F CA -0.099 57.666 58.000 -0.392 0.000 1.267 109 F CB 0.348 39.109 39.000 -0.399 0.000 1.178 109 F HN -0.262 nan 8.300 nan 0.000 0.585 110 I N 1.771 122.182 120.570 -0.266 0.000 2.378 110 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 110 I C -0.103 175.718 176.117 -0.494 0.000 0.992 110 I CA -0.843 60.312 61.300 -0.242 0.000 1.154 110 I CB 1.548 39.372 38.000 -0.294 0.000 1.315 110 I HN 0.535 nan 8.210 nan 0.000 0.448 111 Q N 4.805 124.056 119.800 -0.915 0.000 2.247 111 Q HA 0.093 4.433 4.340 -0.000 0.000 0.288 111 Q C 0.937 176.599 176.000 -0.564 0.000 1.079 111 Q CA 0.955 56.043 55.803 -1.192 0.000 0.932 111 Q CB 0.420 28.465 28.738 -1.155 0.000 1.133 111 Q HN 1.010 nan 8.270 nan 0.000 0.377 112 G N 2.887 111.416 108.800 -0.452 0.000 2.225 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 112 G C 0.474 175.212 174.900 -0.271 0.000 1.060 112 G CA 0.570 45.486 45.100 -0.306 0.000 0.833 112 G HN 0.786 nan 8.290 nan 0.000 0.498 113 S N -1.068 114.416 115.700 -0.360 0.000 2.492 113 S HA 0.168 4.638 4.470 -0.000 0.000 0.218 113 S C 1.302 175.775 174.600 -0.211 0.000 1.016 113 S CA 1.070 59.077 58.200 -0.320 0.000 0.916 113 S CB 0.060 62.847 63.200 -0.688 0.000 0.791 113 S HN 1.482 nan 8.310 nan 0.000 0.513 114 N N 0.818 119.326 118.700 -0.320 0.000 2.936 114 N HA -0.124 4.616 4.740 -0.000 0.000 0.236 114 N C -0.465 174.797 175.510 -0.414 0.000 0.930 114 N CA 1.516 54.378 53.050 -0.314 0.000 0.966 114 N CB -1.862 36.537 38.487 -0.146 0.000 1.090 114 N HN 0.897 nan 8.380 nan 0.000 0.592 115 W N -0.005 121.085 121.300 -0.351 0.000 2.529 115 W HA 0.658 5.318 4.660 -0.000 0.000 0.321 115 W C -0.154 176.310 176.519 -0.091 0.000 1.047 115 W CA -0.690 56.455 57.345 -0.334 0.000 1.216 115 W CB 0.567 29.889 29.460 -0.231 0.000 1.357 115 W HN -0.045 nan 8.180 nan 0.000 0.489 116 E N 2.490 122.858 120.200 0.280 0.000 2.451 116 E HA 0.380 4.730 4.350 -0.000 0.000 0.194 116 E C 0.617 177.478 176.600 0.435 0.000 1.027 116 E CA 0.046 56.610 56.400 0.273 0.000 0.914 116 E CB 0.950 30.710 29.700 0.101 0.000 1.054 116 E HN 0.654 nan 8.360 nan 0.000 0.461 117 G N 0.102 109.209 108.800 0.512 0.000 2.506 117 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 117 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 117 G C -1.825 173.059 174.900 -0.026 0.000 1.425 117 G CA -0.757 44.490 45.100 0.245 0.000 0.788 117 G HN 0.092 nan 8.290 nan 0.000 0.490 118 I N -0.090 120.428 120.570 -0.086 0.000 2.582 118 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 118 I C -1.571 174.567 176.117 0.034 0.000 1.066 118 I CA -1.246 59.943 61.300 -0.184 0.000 1.053 118 I CB 2.027 39.894 38.000 -0.222 0.000 1.241 118 I HN 0.479 nan 8.210 nan 0.000 0.421 119 L N 8.148 129.335 121.223 -0.059 0.000 2.356 119 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 119 L C -0.019 176.765 176.870 -0.143 0.000 1.029 119 L CA -0.074 54.704 54.840 -0.103 0.000 0.897 119 L CB 0.877 42.728 42.059 -0.347 0.000 1.256 119 L HN 0.625 nan 8.230 nan 0.000 0.444 120 G N 4.195 112.964 108.800 -0.052 0.000 2.354 120 G HA2 0.370 4.330 3.960 -0.000 0.000 0.266 120 G HA3 0.370 4.330 3.960 -0.000 0.000 0.266 120 G C 0.314 175.170 174.900 -0.073 0.000 1.242 120 G CA -0.372 44.695 45.100 -0.055 0.000 0.923 120 G HN 0.692 nan 8.290 nan 0.000 0.476 121 L N 2.168 123.313 121.223 -0.131 0.000 2.700 121 L HA 0.306 4.646 4.340 -0.000 0.000 0.234 121 L C 1.758 178.598 176.870 -0.050 0.000 1.156 121 L CA -0.182 54.556 54.840 -0.169 0.000 0.946 121 L CB -0.083 41.678 42.059 -0.498 0.000 1.216 121 L HN 0.585 nan 8.230 nan 0.000 0.493 122 A N -0.910 121.881 122.820 -0.050 0.000 2.251 122 A HA 0.421 4.741 4.320 -0.000 0.000 0.278 122 A C -0.485 176.924 177.584 -0.291 0.000 1.206 122 A CA -0.126 51.785 52.037 -0.211 0.000 0.822 122 A CB 0.069 18.988 19.000 -0.134 0.000 1.187 122 A HN 0.116 nan 8.150 nan 0.000 0.504 123 Y N -1.531 118.652 120.300 -0.195 0.000 2.295 123 Y HA 0.393 4.943 4.550 -0.000 0.000 0.331 123 Y C 1.742 177.619 175.900 -0.037 0.000 1.311 123 Y CA 0.328 58.378 58.100 -0.083 0.000 1.430 123 Y CB 0.520 38.933 38.460 -0.079 0.000 1.339 123 Y HN 0.662 nan 8.280 nan 0.000 0.552 124 A N 0.179 123.109 122.820 0.183 0.000 1.978 124 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 124 A C 1.997 179.630 177.584 0.082 0.000 1.170 124 A CA 1.849 53.950 52.037 0.107 0.000 0.636 124 A CB -0.813 18.244 19.000 0.095 0.000 0.810 124 A HN 0.945 nan 8.150 nan 0.000 0.448 125 E N 0.050 120.306 120.200 0.093 0.000 2.187 125 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 125 E C 1.464 178.100 176.600 0.059 0.000 1.004 125 E CA 1.540 57.981 56.400 0.068 0.000 0.813 125 E CB -0.247 29.499 29.700 0.078 0.000 0.736 125 E HN 0.850 nan 8.360 nan 0.000 0.468 126 I N -2.742 117.844 120.570 0.026 0.000 3.914 126 I HA 0.399 4.569 4.170 -0.000 0.000 0.333 126 I C 0.392 176.505 176.117 -0.007 0.000 1.449 126 I CA -0.589 60.692 61.300 -0.031 0.000 1.135 126 I CB 0.428 38.272 38.000 -0.259 0.000 1.073 126 I HN -0.120 nan 8.210 nan 0.000 0.401 127 A N 1.851 124.689 122.820 0.030 0.000 2.322 127 A HA 0.699 5.019 4.320 -0.000 0.000 0.269 127 A C -0.008 177.613 177.584 0.060 0.000 1.094 127 A CA -0.464 51.608 52.037 0.057 0.000 0.807 127 A CB 0.518 19.561 19.000 0.071 0.000 1.047 127 A HN 0.376 nan 8.150 nan 0.000 0.487 128 R N 1.605 122.152 120.500 0.079 0.000 2.589 128 R HA 0.389 4.729 4.340 -0.000 0.000 0.293 128 R C -2.257 174.087 176.300 0.074 0.000 0.963 128 R CA -2.336 53.797 56.100 0.054 0.000 0.905 128 R CB 1.053 31.358 30.300 0.009 0.000 1.144 128 R HN 0.561 nan 8.270 nan 0.000 0.459 129 P HA -0.067 nan 4.420 nan 0.000 0.229 129 P C -0.618 176.702 177.300 0.033 0.000 1.160 129 P CA 0.947 64.065 63.100 0.030 0.000 0.777 129 P CB 0.505 32.223 31.700 0.030 0.000 0.814 130 D N -1.873 118.551 120.400 0.041 0.000 2.692 130 D HA 0.013 4.653 4.640 -0.000 0.000 0.290 130 D C -0.120 176.205 176.300 0.041 0.000 1.281 130 D CA -0.675 53.347 54.000 0.036 0.000 0.804 130 D CB -0.454 40.363 40.800 0.027 0.000 1.331 130 D HN -0.264 nan 8.370 nan 0.000 0.432 131 D N -0.658 119.763 120.400 0.035 0.000 2.355 131 D HA -0.062 4.578 4.640 -0.000 0.000 0.253 131 D C 0.499 176.822 176.300 0.038 0.000 1.187 131 D CA 0.375 54.398 54.000 0.039 0.000 0.900 131 D CB -0.434 40.385 40.800 0.031 0.000 0.915 131 D HN 0.302 nan 8.370 nan 0.000 0.516 132 S N -0.934 114.788 115.700 0.038 0.000 2.523 132 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 132 S C 0.663 175.289 174.600 0.043 0.000 0.996 132 S CA -0.643 57.578 58.200 0.035 0.000 0.921 132 S CB -0.078 63.139 63.200 0.027 0.000 0.829 132 S HN 0.145 nan 8.310 nan 0.000 0.495 133 L N 3.534 124.790 121.223 0.056 0.000 2.302 133 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 133 L C 0.180 177.095 176.870 0.075 0.000 1.090 133 L CA -0.183 54.699 54.840 0.070 0.000 0.866 133 L CB 0.378 42.490 42.059 0.088 0.000 1.244 133 L HN 0.309 nan 8.230 nan 0.000 0.435 134 E N 6.114 126.351 120.200 0.062 0.000 2.585 134 E HA 0.034 4.384 4.350 -0.000 0.000 0.252 134 E C -2.133 174.511 176.600 0.074 0.000 0.981 134 E CA -1.258 55.175 56.400 0.055 0.000 0.943 134 E CB 0.559 30.276 29.700 0.027 0.000 0.923 134 E HN 0.386 nan 8.360 nan 0.000 0.486 135 P HA -0.039 nan 4.420 nan 0.000 0.272 135 P C -0.047 177.307 177.300 0.090 0.000 1.223 135 P CA -0.168 62.994 63.100 0.104 0.000 0.784 135 P CB 0.370 32.120 31.700 0.084 0.000 0.923 136 F N 2.078 122.012 119.950 -0.027 0.000 2.065 136 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 136 F C 1.969 177.714 175.800 -0.091 0.000 1.112 136 F CA 1.628 59.560 58.000 -0.113 0.000 1.212 136 F CB -0.747 38.070 39.000 -0.306 0.000 0.975 136 F HN 0.218 nan 8.300 nan 0.000 0.476 137 F N 1.263 121.114 119.950 -0.166 0.000 2.171 137 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 137 F C 2.401 178.073 175.800 -0.214 0.000 1.090 137 F CA 2.075 59.939 58.000 -0.227 0.000 1.293 137 F CB -0.613 38.330 39.000 -0.095 0.000 1.013 137 F HN 0.043 nan 8.300 nan 0.000 0.486 138 D N -0.892 119.499 120.400 -0.014 0.000 2.144 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 138 D C 2.332 178.524 176.300 -0.181 0.000 0.984 138 D CA 1.558 55.535 54.000 -0.038 0.000 0.834 138 D CB -0.056 40.760 40.800 0.027 0.000 0.955 138 D HN 0.258 nan 8.370 nan 0.000 0.465 139 S N 0.795 116.335 115.700 -0.267 0.000 2.383 139 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 139 S C 1.892 176.231 174.600 -0.434 0.000 1.026 139 S CA 0.216 58.230 58.200 -0.311 0.000 0.981 139 S CB -0.102 62.916 63.200 -0.302 0.000 0.818 139 S HN 0.151 nan 8.310 nan 0.000 0.472 140 L N 1.869 122.681 121.223 -0.686 0.000 2.017 140 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 140 L C 2.154 178.735 176.870 -0.481 0.000 1.073 140 L CA 1.607 56.039 54.840 -0.679 0.000 0.745 140 L CB -0.686 40.814 42.059 -0.932 0.000 0.894 140 L HN 0.113 nan 8.230 nan 0.000 0.432 141 V N -0.250 119.369 119.914 -0.491 0.000 2.307 141 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 141 V C 2.578 178.543 176.094 -0.214 0.000 1.045 141 V CA 2.017 64.127 62.300 -0.318 0.000 1.024 141 V CB -0.640 31.040 31.823 -0.239 0.000 0.651 141 V HN 0.443 nan 8.190 nan 0.000 0.449 142 K N -0.421 119.864 120.400 -0.192 0.000 2.209 142 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 142 K C 2.132 178.630 176.600 -0.170 0.000 1.048 142 K CA 1.344 57.544 56.287 -0.145 0.000 0.940 142 K CB -0.105 32.329 32.500 -0.110 0.000 0.729 142 K HN 0.557 nan 8.250 nan 0.000 0.451 143 Q N -0.221 119.458 119.800 -0.201 0.000 2.376 143 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 143 Q C 1.093 176.958 176.000 -0.226 0.000 0.921 143 Q CA 0.826 56.515 55.803 -0.190 0.000 0.911 143 Q CB 0.722 29.359 28.738 -0.170 0.000 1.032 143 Q HN 0.341 nan 8.270 nan 0.000 0.510 144 T N -3.529 110.870 114.554 -0.257 0.000 2.688 144 T HA 0.245 4.595 4.350 -0.000 0.000 0.249 144 T C 0.140 174.611 174.700 -0.381 0.000 0.944 144 T CA -0.566 61.377 62.100 -0.262 0.000 1.058 144 T CB 0.553 69.328 68.868 -0.155 0.000 1.673 144 T HN 0.070 nan 8.240 nan 0.000 0.565 145 H N -1.287 117.757 119.070 -0.044 0.000 2.785 145 H HA 0.514 5.070 4.556 -0.000 0.000 0.268 145 H C -0.250 175.071 175.328 -0.012 0.000 1.153 145 H CA -0.395 55.640 56.048 -0.022 0.000 1.111 145 H CB 0.557 30.317 29.762 -0.002 0.000 1.633 145 H HN 0.236 nan 8.280 nan 0.000 0.576 146 V N 3.386 123.317 119.914 0.027 0.000 2.540 146 V HA 0.018 4.138 4.120 -0.000 0.000 0.297 146 V C -1.846 174.263 176.094 0.025 0.000 1.024 146 V CA -1.235 61.076 62.300 0.018 0.000 1.105 146 V CB 0.451 32.225 31.823 -0.081 0.000 0.938 146 V HN 0.180 nan 8.190 nan 0.000 0.482 147 P HA 0.037 nan 4.420 nan 0.000 0.269 147 P C 0.081 177.463 177.300 0.138 0.000 1.209 147 P CA -0.227 62.933 63.100 0.100 0.000 0.776 147 P CB 0.287 32.056 31.700 0.115 0.000 0.876 148 N N 3.159 121.950 118.700 0.150 0.000 2.950 148 N HA 0.114 4.854 4.740 -0.000 0.000 0.313 148 N C -0.721 174.972 175.510 0.305 0.000 1.213 148 N CA 0.281 53.489 53.050 0.262 0.000 1.184 148 N CB -1.344 37.254 38.487 0.185 0.000 1.454 148 N HN 0.336 nan 8.380 nan 0.000 0.532 149 L N -1.173 120.285 121.223 0.391 0.000 2.845 149 L HA 0.616 4.956 4.340 -0.000 0.000 0.256 149 L C -1.812 175.180 176.870 0.204 0.000 0.968 149 L CA -1.173 53.757 54.840 0.151 0.000 0.944 149 L CB 0.888 42.952 42.059 0.008 0.000 1.494 149 L HN -0.011 nan 8.230 nan 0.000 0.419 150 F N 0.282 120.172 119.950 -0.100 0.000 2.645 150 F HA 0.955 5.482 4.527 -0.000 0.000 0.310 150 F C -0.744 174.971 175.800 -0.143 0.000 1.102 150 F CA -0.198 57.725 58.000 -0.129 0.000 0.952 150 F CB 1.558 40.429 39.000 -0.215 0.000 1.326 150 F HN 0.761 nan 8.300 nan 0.000 0.456 151 S N 1.504 117.173 115.700 -0.051 0.000 2.595 151 S HA 0.898 5.368 4.470 -0.000 0.000 0.281 151 S C -1.597 172.969 174.600 -0.057 0.000 1.117 151 S CA -0.870 57.180 58.200 -0.250 0.000 0.873 151 S CB 2.029 64.873 63.200 -0.594 0.000 1.108 151 S HN 0.877 nan 8.310 nan 0.000 0.477 152 L N 1.149 122.287 121.223 -0.142 0.000 2.408 152 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 152 L C -0.632 176.242 176.870 0.008 0.000 0.986 152 L CA -0.465 54.369 54.840 -0.011 0.000 0.820 152 L CB 2.272 44.354 42.059 0.038 0.000 1.303 152 L HN 0.785 nan 8.230 nan 0.000 0.411 153 Q N 4.155 124.016 119.800 0.101 0.000 2.401 153 Q HA 0.477 4.817 4.340 -0.000 0.000 0.260 153 Q C -1.703 174.271 176.000 -0.043 0.000 1.034 153 Q CA -0.505 55.387 55.803 0.148 0.000 0.737 153 Q CB 1.269 30.143 28.738 0.227 0.000 1.227 153 Q HN 0.611 nan 8.270 nan 0.000 0.488 154 L N 4.056 125.199 121.223 -0.134 0.000 2.272 154 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 154 L C -0.543 176.290 176.870 -0.062 0.000 1.045 154 L CA -0.786 53.835 54.840 -0.364 0.000 0.842 154 L CB 0.917 42.577 42.059 -0.666 0.000 1.224 154 L HN 0.677 nan 8.230 nan 0.000 0.430 155 c N 3.350 121.984 118.600 0.056 0.000 2.225 155 c HA 0.340 4.910 4.570 -0.000 0.000 0.437 155 c C 1.527 175.766 174.090 0.248 0.000 1.039 155 c CA -1.182 55.233 56.329 0.143 0.000 1.406 155 c CB -1.093 41.489 42.510 0.120 0.000 1.548 155 c HN 0.920 nan 8.230 nan 0.000 0.515 156 G N 1.677 110.645 108.800 0.280 0.000 2.760 156 G HA2 0.329 4.289 3.960 -0.000 0.000 0.236 156 G HA3 0.329 4.289 3.960 -0.000 0.000 0.236 156 G C 0.994 176.027 174.900 0.222 0.000 1.243 156 G CA 0.318 45.589 45.100 0.284 0.000 0.850 156 G HN 0.861 nan 8.290 nan 0.000 0.595 157 A N 0.754 123.656 122.820 0.137 0.000 1.908 157 A HA 0.272 4.592 4.320 -0.000 0.000 0.211 157 A C 2.570 180.380 177.584 0.377 0.000 1.225 157 A CA 3.157 55.248 52.037 0.089 0.000 0.689 157 A CB -1.221 17.695 19.000 -0.140 0.000 0.843 157 A HN 2.672 nan 8.150 nan 0.000 0.472 158 G N -3.261 105.729 108.800 0.316 0.000 2.175 158 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.244 158 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.244 158 G C 0.172 175.435 174.900 0.605 0.000 0.982 158 G CA 0.777 46.127 45.100 0.417 0.000 0.641 158 G HN 1.968 nan 8.290 nan 0.000 0.527 159 F N -2.410 117.650 119.950 0.183 0.000 2.719 159 F HA 0.745 5.272 4.527 -0.000 0.000 0.309 159 F C -3.010 172.849 175.800 0.099 0.000 1.138 159 F CA -3.418 54.679 58.000 0.161 0.000 0.943 159 F CB 0.063 39.141 39.000 0.129 0.000 1.304 159 F HN -0.039 nan 8.300 nan 0.000 0.445 160 P HA 0.237 nan 4.420 nan 0.000 0.261 160 P C -0.741 176.397 177.300 -0.270 0.000 1.173 160 P CA 0.553 63.594 63.100 -0.098 0.000 0.760 160 P CB 0.429 32.132 31.700 0.004 0.000 0.783 161 L N 2.770 123.843 121.223 -0.249 0.000 2.277 161 L HA 0.561 4.901 4.340 -0.000 0.000 0.254 161 L C 0.124 176.916 176.870 -0.130 0.000 1.044 161 L CA -0.886 53.802 54.840 -0.252 0.000 0.842 161 L CB 2.001 43.866 42.059 -0.324 0.000 1.422 161 L HN 0.322 nan 8.230 nan 0.000 0.422 162 Q N -0.522 119.218 119.800 -0.100 0.000 2.511 162 Q HA 0.191 4.531 4.340 -0.000 0.000 0.289 162 Q C -0.486 175.481 176.000 -0.055 0.000 1.021 162 Q CA -0.666 55.099 55.803 -0.064 0.000 0.785 162 Q CB 2.611 31.326 28.738 -0.038 0.000 1.472 162 Q HN 0.507 nan 8.270 nan 0.000 0.411 163 Q N 0.392 120.162 119.800 -0.051 0.000 2.439 163 Q HA -0.155 4.185 4.340 -0.000 0.000 0.211 163 Q C 1.399 177.388 176.000 -0.019 0.000 0.978 163 Q CA 1.674 57.451 55.803 -0.044 0.000 0.897 163 Q CB 0.228 28.927 28.738 -0.065 0.000 0.956 163 Q HN 0.613 nan 8.270 nan 0.000 0.483 164 S N -0.174 115.517 115.700 -0.014 0.000 2.387 164 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 164 S C 1.383 175.990 174.600 0.013 0.000 1.041 164 S CA 0.597 58.800 58.200 0.005 0.000 0.959 164 S CB 0.011 63.215 63.200 0.007 0.000 0.843 164 S HN 0.463 nan 8.310 nan 0.000 0.488 165 E N 0.722 120.922 120.200 0.001 0.000 2.265 165 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 165 E C 1.908 178.514 176.600 0.009 0.000 0.996 165 E CA 1.044 57.450 56.400 0.011 0.000 0.832 165 E CB -0.167 29.524 29.700 -0.016 0.000 0.756 165 E HN 0.359 nan 8.360 nan 0.000 0.491 166 V N 1.311 121.223 119.914 -0.003 0.000 2.469 166 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 166 V C 2.071 178.187 176.094 0.037 0.000 1.064 166 V CA 1.482 63.786 62.300 0.006 0.000 1.066 166 V CB -0.411 31.433 31.823 0.034 0.000 0.667 166 V HN 0.308 nan 8.190 nan 0.000 0.461 167 L N -0.389 120.862 121.223 0.047 0.000 2.249 167 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 167 L C 2.670 179.570 176.870 0.050 0.000 1.090 167 L CA 0.953 55.828 54.840 0.058 0.000 0.802 167 L CB -0.758 41.335 42.059 0.057 0.000 0.947 167 L HN 0.287 nan 8.230 nan 0.000 0.453 168 A N -0.479 122.371 122.820 0.049 0.000 1.902 168 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 168 A C 1.261 178.883 177.584 0.063 0.000 1.181 168 A CA 1.172 53.243 52.037 0.057 0.000 0.623 168 A CB -0.187 18.853 19.000 0.067 0.000 0.818 168 A HN 0.354 nan 8.150 nan 0.000 0.443 169 S N -1.322 114.419 115.700 0.069 0.000 2.513 169 S HA 0.520 4.990 4.470 -0.000 0.000 0.299 169 S C -0.738 173.892 174.600 0.049 0.000 1.087 169 S CA -0.565 57.681 58.200 0.078 0.000 1.012 169 S CB 2.077 65.361 63.200 0.140 0.000 1.044 169 S HN 0.110 nan 8.310 nan 0.000 0.485 170 V N 3.671 123.611 119.914 0.042 0.000 2.368 170 V HA 0.299 4.419 4.120 -0.000 0.000 0.266 170 V C 1.701 177.824 176.094 0.049 0.000 1.045 170 V CA -0.030 62.282 62.300 0.021 0.000 0.899 170 V CB 0.394 32.219 31.823 0.004 0.000 1.006 170 V HN 1.142 nan 8.190 nan 0.000 0.470 171 G N 4.508 113.337 108.800 0.048 0.000 2.802 171 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.222 171 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.222 171 G C 0.702 175.717 174.900 0.192 0.000 1.248 171 G CA 1.185 46.390 45.100 0.175 0.000 0.787 171 G HN 1.087 nan 8.290 nan 0.000 0.643 172 G N -2.656 106.213 108.800 0.115 0.000 2.871 172 G HA2 0.529 4.489 3.960 -0.000 0.000 0.282 172 G HA3 0.529 4.489 3.960 -0.000 0.000 0.282 172 G C -1.422 173.485 174.900 0.013 0.000 1.212 172 G CA 0.485 45.602 45.100 0.029 0.000 0.812 172 G HN 0.693 nan 8.290 nan 0.000 0.547 173 S N -0.158 115.549 115.700 0.010 0.000 2.538 173 S HA 0.606 5.076 4.470 -0.000 0.000 0.288 173 S C -0.687 173.940 174.600 0.046 0.000 1.108 173 S CA -0.432 57.792 58.200 0.040 0.000 0.971 173 S CB 1.642 64.887 63.200 0.074 0.000 1.041 173 S HN 0.682 nan 8.310 nan 0.000 0.483 174 M N 4.684 124.306 119.600 0.037 0.000 2.078 174 M HA 0.488 4.968 4.480 -0.000 0.000 0.320 174 M C -1.711 174.619 176.300 0.049 0.000 0.969 174 M CA -0.725 54.594 55.300 0.032 0.000 0.929 174 M CB 0.274 32.860 32.600 -0.024 0.000 1.504 174 M HN 0.435 nan 8.290 nan 0.000 0.419 175 I N 7.151 127.756 120.570 0.058 0.000 2.287 175 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 175 I C -0.052 176.033 176.117 -0.054 0.000 1.069 175 I CA -0.443 60.832 61.300 -0.041 0.000 1.237 175 I CB -0.147 37.809 38.000 -0.073 0.000 1.418 175 I HN 0.727 nan 8.210 nan 0.000 0.481 176 I N 5.046 125.598 120.570 -0.030 0.000 2.416 176 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 176 I C 1.247 177.353 176.117 -0.019 0.000 1.051 176 I CA 0.001 61.357 61.300 0.094 0.000 1.375 176 I CB 0.930 39.012 38.000 0.137 0.000 1.407 176 I HN 0.866 nan 8.210 nan 0.000 0.516 177 G N 4.215 113.086 108.800 0.118 0.000 2.246 177 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.273 177 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.273 177 G C 0.203 175.057 174.900 -0.078 0.000 1.055 177 G CA 0.050 45.191 45.100 0.069 0.000 0.851 177 G HN 1.295 nan 8.290 nan 0.000 0.500 178 G N -1.491 107.173 108.800 -0.225 0.000 2.320 178 G HA2 0.565 4.525 3.960 -0.000 0.000 0.296 178 G HA3 0.565 4.525 3.960 -0.000 0.000 0.296 178 G C -1.387 173.384 174.900 -0.214 0.000 1.306 178 G CA -0.449 44.507 45.100 -0.239 0.000 0.836 178 G HN 0.851 nan 8.290 nan 0.000 0.517 179 I N 0.957 121.548 120.570 0.034 0.000 2.499 179 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 179 I C -1.242 174.964 176.117 0.148 0.000 1.048 179 I CA -0.599 60.757 61.300 0.093 0.000 1.062 179 I CB 2.312 40.331 38.000 0.032 0.000 1.238 179 I HN 0.429 nan 8.210 nan 0.000 0.426 180 D N 5.942 126.468 120.400 0.210 0.000 2.443 180 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 180 D C 1.019 177.287 176.300 -0.054 0.000 1.097 180 D CA -0.318 53.766 54.000 0.139 0.000 0.865 180 D CB 0.693 41.601 40.800 0.181 0.000 1.034 180 D HN 0.559 nan 8.370 nan 0.000 0.511 181 H N 1.503 120.634 119.070 0.101 0.000 2.518 181 H HA -0.123 4.433 4.556 -0.000 0.000 0.292 181 H C 1.926 176.993 175.328 -0.435 0.000 1.068 181 H CA 1.028 56.957 56.048 -0.198 0.000 1.275 181 H CB 0.189 29.866 29.762 -0.140 0.000 1.375 181 H HN 0.365 nan 8.280 nan 0.000 0.563 182 S N 0.426 116.042 115.700 -0.140 0.000 2.607 182 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 182 S C 1.739 176.218 174.600 -0.201 0.000 0.969 182 S CA -0.013 58.094 58.200 -0.154 0.000 0.927 182 S CB -0.356 62.804 63.200 -0.066 0.000 0.772 182 S HN 0.301 nan 8.310 nan 0.000 0.533 183 L N 0.218 121.256 121.223 -0.309 0.000 2.607 183 L HA 0.363 4.703 4.340 -0.000 0.000 0.228 183 L C 0.426 177.163 176.870 -0.222 0.000 1.123 183 L CA -0.350 54.282 54.840 -0.346 0.000 0.890 183 L CB -0.205 41.456 42.059 -0.664 0.000 1.103 183 L HN 0.555 nan 8.230 nan 0.000 0.468 184 Y N -2.165 117.962 120.300 -0.289 0.000 2.805 184 Y HA 0.786 5.336 4.550 -0.000 0.000 0.323 184 Y C -0.324 175.561 175.900 -0.024 0.000 1.279 184 Y CA -1.457 56.581 58.100 -0.104 0.000 1.103 184 Y CB 1.009 39.455 38.460 -0.022 0.000 1.324 184 Y HN -0.130 nan 8.280 nan 0.000 0.498 185 T N -1.623 113.041 114.554 0.183 0.000 2.900 185 T HA 0.717 5.067 4.350 -0.000 0.000 0.303 185 T C 0.078 174.903 174.700 0.208 0.000 1.142 185 T CA -0.222 61.926 62.100 0.079 0.000 1.007 185 T CB 1.056 69.955 68.868 0.051 0.000 1.156 185 T HN 2.405 nan 8.240 nan 0.000 0.490 186 G N 1.754 110.642 108.800 0.147 0.000 2.584 186 G HA2 0.041 4.001 3.960 -0.000 0.000 0.229 186 G HA3 0.041 4.001 3.960 -0.000 0.000 0.229 186 G C -0.295 174.751 174.900 0.244 0.000 1.320 186 G CA -0.290 44.917 45.100 0.177 0.000 0.891 186 G HN 1.396 nan 8.290 nan 0.000 0.573 187 S N -0.676 115.156 115.700 0.219 0.000 2.638 187 S HA 0.713 5.183 4.470 -0.000 0.000 0.298 187 S C 0.251 174.895 174.600 0.074 0.000 1.111 187 S CA -0.609 57.671 58.200 0.133 0.000 1.027 187 S CB 1.590 64.786 63.200 -0.007 0.000 1.064 187 S HN 0.657 nan 8.310 nan 0.000 0.525 188 L N 1.841 122.976 121.223 -0.146 0.000 2.276 188 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 188 L C -1.174 175.351 176.870 -0.575 0.000 1.061 188 L CA -0.287 54.327 54.840 -0.377 0.000 0.807 188 L CB 0.592 42.302 42.059 -0.582 0.000 1.177 188 L HN 0.644 nan 8.230 nan 0.000 0.429 189 W N 2.730 123.682 121.300 -0.579 0.000 2.573 189 W HA 0.441 5.101 4.660 -0.000 0.000 0.326 189 W C -0.712 175.216 176.519 -0.986 0.000 1.049 189 W CA -0.193 56.673 57.345 -0.798 0.000 1.220 189 W CB 1.093 29.953 29.460 -1.000 0.000 1.373 189 W HN 0.218 nan 8.180 nan 0.000 0.507 190 Y N 1.595 121.616 120.300 -0.464 0.000 2.341 190 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 190 Y C 0.613 176.470 175.900 -0.071 0.000 1.014 190 Y CA -0.728 57.232 58.100 -0.233 0.000 1.111 190 Y CB 2.033 40.391 38.460 -0.170 0.000 1.194 190 Y HN 0.150 nan 8.280 nan 0.000 0.462 191 T N 4.831 119.620 114.554 0.392 0.000 2.888 191 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 191 T C -2.822 172.056 174.700 0.296 0.000 1.017 191 T CA -2.611 59.777 62.100 0.479 0.000 1.022 191 T CB 1.061 70.270 68.868 0.569 0.000 1.013 191 T HN 0.259 nan 8.240 nan 0.000 0.465 192 P HA 0.351 nan 4.420 nan 0.000 0.279 192 P C -0.619 176.788 177.300 0.177 0.000 1.239 192 P CA -0.332 62.868 63.100 0.167 0.000 0.789 192 P CB 0.405 32.187 31.700 0.137 0.000 0.933 193 I N 3.515 124.184 120.570 0.166 0.000 2.379 193 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 193 I C 1.975 178.186 176.117 0.156 0.000 1.063 193 I CA -0.135 61.281 61.300 0.194 0.000 1.351 193 I CB 0.686 38.819 38.000 0.222 0.000 1.410 193 I HN 0.456 nan 8.210 nan 0.000 0.505 194 R N 5.557 126.166 120.500 0.182 0.000 2.088 194 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 194 R C 0.893 177.275 176.300 0.137 0.000 1.136 194 R CA 1.390 57.587 56.100 0.162 0.000 0.926 194 R CB 0.280 30.701 30.300 0.202 0.000 0.837 194 R HN 0.541 nan 8.270 nan 0.000 0.429 195 R N 0.477 121.116 120.500 0.232 0.000 2.686 195 R HA 0.154 4.494 4.340 -0.000 0.000 0.283 195 R C -1.310 175.139 176.300 0.248 0.000 0.978 195 R CA -0.418 55.767 56.100 0.143 0.000 0.897 195 R CB 1.874 32.156 30.300 -0.030 0.000 1.192 195 R HN 0.167 nan 8.270 nan 0.000 0.457 196 E N 4.408 124.556 120.200 -0.088 0.000 1.932 196 E HA 0.075 4.425 4.350 -0.000 0.000 0.259 196 E C -0.132 176.293 176.600 -0.292 0.000 1.099 196 E CA -0.017 56.026 56.400 -0.596 0.000 0.970 196 E CB 0.313 29.369 29.700 -1.074 0.000 1.143 196 E HN 0.483 nan 8.360 nan 0.000 0.441 197 W N 1.490 122.626 121.300 -0.274 0.000 4.757 197 W HA 0.202 4.862 4.660 -0.000 0.000 0.172 197 W C -0.298 176.191 176.519 -0.050 0.000 3.206 197 W CA -0.230 57.051 57.345 -0.106 0.000 1.735 197 W CB -0.344 29.057 29.460 -0.098 0.000 1.720 197 W HN 0.034 nan 8.180 nan 0.000 0.705 198 Y N 0.534 120.466 120.300 -0.612 0.000 2.392 198 Y HA 0.359 4.909 4.550 -0.000 0.000 0.323 198 Y C -0.227 175.468 175.900 -0.343 0.000 1.291 198 Y CA -0.831 56.944 58.100 -0.541 0.000 1.345 198 Y CB 0.415 38.359 38.460 -0.860 0.000 1.320 198 Y HN -0.153 nan 8.280 nan 0.000 0.518 199 Y N 1.124 121.540 120.300 0.192 0.000 2.570 199 Y HA 0.099 4.649 4.550 -0.000 0.000 0.336 199 Y C 0.473 176.461 175.900 0.147 0.000 1.284 199 Y CA -0.272 57.976 58.100 0.248 0.000 1.761 199 Y CB -0.320 38.330 38.460 0.316 0.000 1.724 199 Y HN 0.426 nan 8.280 nan 0.000 0.455 200 E N 2.267 122.572 120.200 0.175 0.000 2.313 200 E HA 0.446 4.796 4.350 -0.000 0.000 0.276 200 E C -0.746 175.982 176.600 0.214 0.000 1.031 200 E CA -0.549 55.946 56.400 0.158 0.000 0.857 200 E CB 0.844 30.677 29.700 0.221 0.000 1.040 200 E HN 0.361 nan 8.360 nan 0.000 0.408 201 V N 1.478 121.498 119.914 0.176 0.000 3.160 201 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 201 V C -0.517 175.659 176.094 0.136 0.000 1.181 201 V CA -1.036 61.364 62.300 0.167 0.000 1.047 201 V CB 1.671 33.590 31.823 0.160 0.000 1.068 201 V HN 0.657 nan 8.190 nan 0.000 0.441 202 I N 2.211 122.852 120.570 0.119 0.000 2.390 202 I HA 0.450 4.620 4.170 -0.000 0.000 0.283 202 I C -0.592 175.556 176.117 0.053 0.000 1.016 202 I CA -0.370 60.992 61.300 0.104 0.000 1.151 202 I CB 1.427 39.497 38.000 0.116 0.000 1.293 202 I HN 0.503 nan 8.210 nan 0.000 0.458 203 I N 7.095 127.689 120.570 0.041 0.000 2.352 203 I HA 0.066 4.236 4.170 -0.000 0.000 0.290 203 I C 1.234 177.372 176.117 0.035 0.000 1.036 203 I CA -0.163 61.122 61.300 -0.025 0.000 1.336 203 I CB 1.480 39.439 38.000 -0.068 0.000 1.407 203 I HN 0.475 nan 8.210 nan 0.000 0.497 204 V N 3.760 123.675 119.914 0.002 0.000 3.621 204 V HA 0.364 4.484 4.120 -0.000 0.000 0.285 204 V C 0.542 176.638 176.094 0.004 0.000 1.346 204 V CA 0.229 62.554 62.300 0.043 0.000 1.104 204 V CB -0.215 31.621 31.823 0.021 0.000 0.913 204 V HN 0.905 nan 8.190 nan 0.000 0.432 205 R N -0.413 120.015 120.500 -0.120 0.000 2.725 205 R HA 0.599 4.939 4.340 -0.000 0.000 0.254 205 R C -2.483 173.634 176.300 -0.304 0.000 1.076 205 R CA -0.362 55.598 56.100 -0.233 0.000 0.940 205 R CB 2.340 32.337 30.300 -0.506 0.000 1.260 205 R HN 0.071 nan 8.270 nan 0.000 0.466 206 V N 2.545 122.212 119.914 -0.412 0.000 2.735 206 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 206 V C -0.596 175.420 176.094 -0.130 0.000 1.061 206 V CA -0.729 61.366 62.300 -0.342 0.000 0.913 206 V CB 2.001 33.466 31.823 -0.597 0.000 1.005 206 V HN 0.787 nan 8.190 nan 0.000 0.428 207 E N 3.487 123.644 120.200 -0.072 0.000 2.340 207 E HA 0.620 4.970 4.350 -0.000 0.000 0.273 207 E C -1.658 174.912 176.600 -0.051 0.000 0.891 207 E CA -0.808 55.570 56.400 -0.037 0.000 0.757 207 E CB 2.599 32.311 29.700 0.021 0.000 1.231 207 E HN 0.401 nan 8.360 nan 0.000 0.439 208 I N 3.041 123.588 120.570 -0.038 0.000 2.448 208 I HA 0.230 4.400 4.170 -0.000 0.000 0.281 208 I C -0.504 175.611 176.117 -0.004 0.000 1.027 208 I CA -0.796 60.486 61.300 -0.030 0.000 1.111 208 I CB 0.556 38.527 38.000 -0.049 0.000 1.236 208 I HN 0.586 nan 8.210 nan 0.000 0.452 209 N N 5.076 123.786 118.700 0.016 0.000 2.688 209 N HA -0.197 4.543 4.740 -0.000 0.000 0.258 209 N C 1.302 176.817 175.510 0.010 0.000 1.016 209 N CA 1.391 54.456 53.050 0.026 0.000 0.747 209 N CB -0.758 37.753 38.487 0.040 0.000 0.895 209 N HN 1.109 nan 8.380 nan 0.000 0.543 210 G N -0.799 108.000 108.800 -0.001 0.000 2.302 210 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.263 210 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.263 210 G C 0.075 174.966 174.900 -0.016 0.000 0.995 210 G CA 0.824 45.920 45.100 -0.008 0.000 0.622 210 G HN 0.739 nan 8.290 nan 0.000 0.538 211 Q N 1.281 121.072 119.800 -0.015 0.000 2.307 211 Q HA 0.369 4.709 4.340 -0.000 0.000 0.259 211 Q C -0.205 175.776 176.000 -0.031 0.000 0.998 211 Q CA -0.546 55.244 55.803 -0.022 0.000 0.923 211 Q CB 0.436 29.163 28.738 -0.017 0.000 1.196 211 Q HN 0.278 nan 8.270 nan 0.000 0.416 212 D N 4.091 124.465 120.400 -0.043 0.000 2.520 212 D HA -0.115 4.525 4.640 -0.000 0.000 0.243 212 D C 0.465 176.751 176.300 -0.023 0.000 1.160 212 D CA 0.097 54.065 54.000 -0.052 0.000 0.877 212 D CB 0.843 41.601 40.800 -0.069 0.000 1.150 212 D HN 0.608 nan 8.370 nan 0.000 0.494 213 L N 4.036 125.259 121.223 0.001 0.000 2.711 213 L HA -0.019 4.321 4.340 -0.000 0.000 0.242 213 L C 0.553 177.461 176.870 0.063 0.000 1.153 213 L CA 0.329 55.194 54.840 0.042 0.000 0.898 213 L CB -1.224 40.888 42.059 0.089 0.000 1.044 213 L HN 0.429 nan 8.230 nan 0.000 0.437 214 K N 0.828 121.244 120.400 0.027 0.000 4.923 214 K HA -0.218 4.102 4.320 -0.000 0.000 0.290 214 K C -0.671 175.921 176.600 -0.013 0.000 0.699 214 K CA 1.162 57.449 56.287 0.001 0.000 0.799 214 K CB -0.711 31.776 32.500 -0.022 0.000 2.041 214 K HN 0.476 nan 8.250 nan 0.000 0.378 215 M N 1.111 120.700 119.600 -0.019 0.000 2.569 215 M HA 0.162 4.642 4.480 -0.000 0.000 0.279 215 M C -0.829 175.318 176.300 -0.255 0.000 1.253 215 M CA -1.051 54.146 55.300 -0.173 0.000 0.867 215 M CB 1.779 34.188 32.600 -0.318 0.000 1.727 215 M HN 0.323 nan 8.290 nan 0.000 0.467 216 D N 1.691 121.920 120.400 -0.285 0.000 2.389 216 D HA 0.009 4.649 4.640 -0.000 0.000 0.263 216 D C 1.262 177.347 176.300 -0.359 0.000 1.255 216 D CA 0.011 53.868 54.000 -0.238 0.000 0.914 216 D CB 0.919 41.594 40.800 -0.208 0.000 1.116 216 D HN 0.826 nan 8.370 nan 0.000 0.502 217 c N 4.174 122.664 118.600 -0.183 0.000 2.413 217 c HA -0.097 4.473 4.570 -0.000 0.000 0.276 217 c C 2.349 176.406 174.090 -0.054 0.000 1.248 217 c CA 0.429 56.730 56.329 -0.048 0.000 1.742 217 c CB -0.737 41.841 42.510 0.113 0.000 2.017 217 c HN 0.719 nan 8.230 nan 0.000 0.481 218 K N 0.620 120.991 120.400 -0.048 0.000 2.362 218 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 218 K C 2.100 178.669 176.600 -0.053 0.000 1.045 218 K CA 1.418 57.709 56.287 0.006 0.000 0.936 218 K CB -0.142 32.371 32.500 0.022 0.000 0.747 218 K HN 0.605 nan 8.250 nan 0.000 0.467 219 E N -0.686 119.389 120.200 -0.208 0.000 2.216 219 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 219 E C 1.535 178.062 176.600 -0.123 0.000 0.988 219 E CA 0.856 57.101 56.400 -0.258 0.000 0.834 219 E CB -0.013 29.440 29.700 -0.413 0.000 0.772 219 E HN 0.520 nan 8.360 nan 0.000 0.479 220 Y N 0.847 121.152 120.300 0.007 0.000 2.352 220 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 220 Y C 1.508 177.431 175.900 0.040 0.000 1.136 220 Y CA 0.408 58.517 58.100 0.015 0.000 1.227 220 Y CB 0.279 38.736 38.460 -0.005 0.000 0.991 220 Y HN -0.009 nan 8.280 nan 0.000 0.545 221 N N -0.800 118.020 118.700 0.200 0.000 2.275 221 N HA -0.044 4.696 4.740 -0.000 0.000 0.236 221 N C -0.769 174.835 175.510 0.157 0.000 1.154 221 N CA -0.147 53.006 53.050 0.173 0.000 0.866 221 N CB -0.019 38.581 38.487 0.187 0.000 1.093 221 N HN 0.181 nan 8.380 nan 0.000 0.515 222 Y N 3.003 123.255 120.300 -0.080 0.000 2.828 222 Y HA -0.049 4.501 4.550 -0.000 0.000 0.359 222 Y C 1.036 176.839 175.900 -0.161 0.000 1.258 222 Y CA 0.554 58.476 58.100 -0.297 0.000 1.652 222 Y CB -0.323 37.970 38.460 -0.278 0.000 1.232 222 Y HN 0.224 nan 8.280 nan 0.000 0.513 223 D N 1.959 122.197 120.400 -0.271 0.000 3.188 223 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 223 D C -0.892 175.576 176.300 0.280 0.000 0.891 223 D CA 1.930 55.961 54.000 0.052 0.000 2.051 223 D CB -1.182 39.497 40.800 -0.202 0.000 1.262 223 D HN 0.749 nan 8.370 nan 0.000 0.592 224 K N -1.295 119.193 120.400 0.147 0.000 2.931 224 K HA 0.613 4.933 4.320 -0.000 0.000 0.292 224 K C -1.751 174.890 176.600 0.068 0.000 1.077 224 K CA -0.706 55.682 56.287 0.168 0.000 0.829 224 K CB 0.773 33.394 32.500 0.201 0.000 1.488 224 K HN 0.061 nan 8.250 nan 0.000 0.358 225 S N 0.825 116.567 115.700 0.070 0.000 2.532 225 S HA 0.724 5.194 4.470 -0.000 0.000 0.299 225 S C -0.620 173.986 174.600 0.010 0.000 1.105 225 S CA -0.817 57.403 58.200 0.033 0.000 1.018 225 S CB 0.611 63.848 63.200 0.063 0.000 1.021 225 S HN 0.563 nan 8.310 nan 0.000 0.483 226 I N -0.739 119.813 120.570 -0.030 0.000 3.074 226 I HA 0.794 4.964 4.170 -0.000 0.000 0.310 226 I C -1.351 174.803 176.117 0.062 0.000 1.153 226 I CA -1.300 59.997 61.300 -0.006 0.000 0.993 226 I CB 1.915 39.818 38.000 -0.163 0.000 1.237 226 I HN 0.258 nan 8.210 nan 0.000 0.443 227 V N 2.429 122.438 119.914 0.158 0.000 2.347 227 V HA 0.423 4.543 4.120 -0.000 0.000 0.280 227 V C -1.023 175.188 176.094 0.195 0.000 1.021 227 V CA 0.053 62.465 62.300 0.186 0.000 0.847 227 V CB 0.895 32.853 31.823 0.224 0.000 0.990 227 V HN 0.768 nan 8.190 nan 0.000 0.444 228 D N 2.973 123.448 120.400 0.126 0.000 2.542 228 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 228 D C 0.919 177.264 176.300 0.075 0.000 1.222 228 D CA -0.229 53.828 54.000 0.094 0.000 0.895 228 D CB 2.039 42.870 40.800 0.051 0.000 1.207 228 D HN 0.466 nan 8.370 nan 0.000 0.558 229 S N 1.598 117.329 115.700 0.051 0.000 2.660 229 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 229 S C 1.566 176.194 174.600 0.046 0.000 0.963 229 S CA 0.353 58.580 58.200 0.045 0.000 0.932 229 S CB 0.152 63.342 63.200 -0.017 0.000 0.775 229 S HN 0.429 nan 8.310 nan 0.000 0.531 230 G N 0.183 108.996 108.800 0.021 0.000 2.833 230 G HA2 0.230 4.190 3.960 -0.000 0.000 0.210 230 G HA3 0.230 4.190 3.960 -0.000 0.000 0.210 230 G C 0.200 175.114 174.900 0.024 0.000 1.139 230 G CA -0.085 45.012 45.100 -0.004 0.000 0.771 230 G HN 0.487 nan 8.290 nan 0.000 0.535 231 T N 0.922 115.501 114.554 0.042 0.000 2.758 231 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 231 T C 1.235 175.974 174.700 0.063 0.000 0.981 231 T CA -0.273 61.854 62.100 0.044 0.000 0.965 231 T CB 1.876 70.762 68.868 0.030 0.000 0.927 231 T HN -0.034 nan 8.240 nan 0.000 0.448 232 T N 3.857 118.448 114.554 0.061 0.000 2.639 232 T HA -0.034 4.316 4.350 -0.000 0.000 0.261 232 T C 1.318 176.053 174.700 0.058 0.000 1.053 232 T CA 0.888 63.031 62.100 0.072 0.000 1.158 232 T CB -0.170 68.733 68.868 0.057 0.000 0.863 232 T HN 0.451 nan 8.240 nan 0.000 0.413 233 N N 0.937 119.652 118.700 0.024 0.000 2.229 233 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 233 N C -0.462 175.044 175.510 -0.007 0.000 1.327 233 N CA -0.065 52.979 53.050 -0.010 0.000 0.896 233 N CB 0.080 38.534 38.487 -0.056 0.000 1.129 233 N HN 0.177 nan 8.380 nan 0.000 0.490 234 L N 1.250 122.448 121.223 -0.042 0.000 2.371 234 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 234 L C -0.459 176.382 176.870 -0.049 0.000 1.054 234 L CA -0.536 54.286 54.840 -0.030 0.000 0.924 234 L CB -0.056 41.982 42.059 -0.035 0.000 1.295 234 L HN 0.367 nan 8.230 nan 0.000 0.441 235 R N 4.843 125.317 120.500 -0.043 0.000 2.441 235 R HA 0.636 4.976 4.340 -0.000 0.000 0.284 235 R C -1.123 175.161 176.300 -0.026 0.000 1.070 235 R CA -0.436 55.627 56.100 -0.061 0.000 1.047 235 R CB 1.171 31.429 30.300 -0.070 0.000 1.016 235 R HN 0.503 nan 8.270 nan 0.000 0.477 236 L N 2.402 123.619 121.223 -0.011 0.000 2.415 236 L HA 0.470 4.810 4.340 -0.000 0.000 0.256 236 L C -2.438 174.464 176.870 0.052 0.000 1.010 236 L CA -2.694 52.178 54.840 0.054 0.000 0.826 236 L CB 2.341 44.476 42.059 0.127 0.000 1.405 236 L HN 0.326 nan 8.230 nan 0.000 0.410 237 P HA -0.023 nan 4.420 nan 0.000 0.271 237 P C 0.194 177.560 177.300 0.110 0.000 1.233 237 P CA -0.286 62.878 63.100 0.106 0.000 0.795 237 P CB 0.548 32.348 31.700 0.166 0.000 0.936 238 K N 1.851 122.308 120.400 0.096 0.000 2.015 238 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 238 K C 1.466 178.143 176.600 0.128 0.000 1.052 238 K CA 2.111 58.454 56.287 0.093 0.000 0.937 238 K CB -0.594 31.948 32.500 0.070 0.000 0.719 238 K HN 0.317 nan 8.250 nan 0.000 0.446 239 K N 0.018 120.457 120.400 0.066 0.000 1.975 239 K HA -0.134 4.186 4.320 -0.000 0.000 0.224 239 K C 2.097 178.745 176.600 0.079 0.000 1.038 239 K CA 1.672 57.979 56.287 0.034 0.000 1.009 239 K CB -0.790 31.680 32.500 -0.050 0.000 0.750 239 K HN -0.090 nan 8.250 nan 0.000 0.445 240 V N 1.438 121.398 119.914 0.076 0.000 2.295 240 V HA -0.364 3.756 4.120 -0.000 0.000 0.261 240 V C 2.098 178.273 176.094 0.135 0.000 1.097 240 V CA 2.504 64.888 62.300 0.142 0.000 1.100 240 V CB -0.722 31.238 31.823 0.228 0.000 0.737 240 V HN 0.330 nan 8.190 nan 0.000 0.458 241 F N 0.966 120.921 119.950 0.010 0.000 2.046 241 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 241 F C 2.507 178.296 175.800 -0.019 0.000 1.123 241 F CA 2.300 60.292 58.000 -0.013 0.000 1.199 241 F CB -0.482 38.511 39.000 -0.011 0.000 0.972 241 F HN 0.170 nan 8.300 nan 0.000 0.474 242 E N 0.876 121.120 120.200 0.073 0.000 2.045 242 E HA -0.349 4.001 4.350 -0.000 0.000 0.212 242 E C 2.394 178.905 176.600 -0.149 0.000 1.039 242 E CA 1.637 58.008 56.400 -0.050 0.000 0.860 242 E CB -1.469 28.252 29.700 0.035 0.000 0.776 242 E HN 0.485 nan 8.360 nan 0.000 0.467 243 A N 1.543 124.318 122.820 -0.074 0.000 1.927 243 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 243 A C 2.438 179.945 177.584 -0.127 0.000 1.185 243 A CA 2.998 54.989 52.037 -0.076 0.000 0.639 243 A CB -0.785 18.201 19.000 -0.024 0.000 0.820 243 A HN 0.339 nan 8.150 nan 0.000 0.451 244 A N -0.968 121.758 122.820 -0.158 0.000 2.015 244 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 244 A C 2.144 179.526 177.584 -0.337 0.000 1.163 244 A CA 1.640 53.554 52.037 -0.206 0.000 0.646 244 A CB -0.604 18.293 19.000 -0.173 0.000 0.806 244 A HN 0.449 nan 8.150 nan 0.000 0.448 245 V N 0.356 119.983 119.914 -0.479 0.000 2.488 245 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 245 V C 2.264 178.069 176.094 -0.480 0.000 1.046 245 V CA 1.718 63.641 62.300 -0.628 0.000 1.053 245 V CB -0.530 30.835 31.823 -0.763 0.000 0.679 245 V HN 0.403 nan 8.190 nan 0.000 0.458 246 K N 0.410 120.634 120.400 -0.293 0.000 2.097 246 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 246 K C 2.401 178.918 176.600 -0.140 0.000 1.050 246 K CA 1.546 57.731 56.287 -0.169 0.000 0.938 246 K CB -0.762 31.678 32.500 -0.099 0.000 0.718 246 K HN 0.439 nan 8.250 nan 0.000 0.442 247 S N 1.052 116.660 115.700 -0.153 0.000 2.357 247 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 247 S C 2.027 176.558 174.600 -0.115 0.000 1.031 247 S CA 0.490 58.626 58.200 -0.107 0.000 0.982 247 S CB -0.119 63.023 63.200 -0.097 0.000 0.853 247 S HN 0.217 nan 8.310 nan 0.000 0.458 248 I N 1.030 121.478 120.570 -0.204 0.000 2.493 248 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 248 I C 2.503 178.532 176.117 -0.147 0.000 1.160 248 I CA 0.972 62.154 61.300 -0.198 0.000 1.445 248 I CB -0.247 37.527 38.000 -0.377 0.000 1.086 248 I HN 0.285 nan 8.210 nan 0.000 0.433 249 K N 1.093 121.369 120.400 -0.206 0.000 1.973 249 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 249 K C 2.341 179.011 176.600 0.115 0.000 1.047 249 K CA 1.675 57.969 56.287 0.011 0.000 0.937 249 K CB -0.351 32.160 32.500 0.018 0.000 0.721 249 K HN 0.263 nan 8.250 nan 0.000 0.440 250 A N 1.523 124.374 122.820 0.051 0.000 1.892 250 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 250 A C 2.366 179.993 177.584 0.072 0.000 1.188 250 A CA 2.311 54.385 52.037 0.060 0.000 0.631 250 A CB -1.055 17.960 19.000 0.025 0.000 0.822 250 A HN 0.425 nan 8.150 nan 0.000 0.447 251 A N -0.212 122.642 122.820 0.056 0.000 2.084 251 A HA -0.076 4.244 4.320 -0.000 0.000 0.221 251 A C 2.069 179.715 177.584 0.104 0.000 1.161 251 A CA 2.226 54.305 52.037 0.070 0.000 0.653 251 A CB -0.710 18.331 19.000 0.069 0.000 0.802 251 A HN 1.201 nan 8.150 nan 0.000 0.457 252 S N -1.734 114.066 115.700 0.167 0.000 2.601 252 S HA 0.256 4.726 4.470 -0.000 0.000 0.244 252 S C 1.187 175.936 174.600 0.250 0.000 1.001 252 S CA 0.486 58.821 58.200 0.224 0.000 0.984 252 S CB 0.147 63.601 63.200 0.423 0.000 0.842 252 S HN 0.321 nan 8.310 nan 0.000 0.474 253 S N 3.239 119.039 115.700 0.166 0.000 2.390 253 S HA -0.248 4.222 4.470 -0.000 0.000 0.234 253 S C 2.375 177.027 174.600 0.087 0.000 1.063 253 S CA 2.435 60.714 58.200 0.132 0.000 1.108 253 S CB -1.399 61.847 63.200 0.077 0.000 0.975 253 S HN 0.974 nan 8.310 nan 0.000 0.442 254 T N -0.038 114.542 114.554 0.043 0.000 2.856 254 T HA -0.227 4.123 4.350 -0.000 0.000 0.260 254 T C 0.350 175.029 174.700 -0.036 0.000 1.043 254 T CA 1.503 63.599 62.100 -0.007 0.000 1.155 254 T CB -0.507 68.338 68.868 -0.038 0.000 0.825 254 T HN 0.588 nan 8.240 nan 0.000 0.503 255 E N 0.084 120.270 120.200 -0.023 0.000 2.290 255 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 255 E C -1.096 175.328 176.600 -0.294 0.000 0.889 255 E CA -1.116 55.152 56.400 -0.219 0.000 0.760 255 E CB 1.568 31.061 29.700 -0.345 0.000 1.206 255 E HN 0.010 nan 8.360 nan 0.000 0.419 256 K N 2.189 122.376 120.400 -0.355 0.000 2.130 256 K HA 0.533 4.853 4.320 -0.000 0.000 0.268 256 K C -0.690 175.609 176.600 -0.501 0.000 0.983 256 K CA -0.335 55.831 56.287 -0.201 0.000 0.893 256 K CB 0.647 33.096 32.500 -0.086 0.000 1.066 256 K HN 0.303 nan 8.250 nan 0.000 0.450 257 F N 1.147 120.955 119.950 -0.236 0.000 2.618 257 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 257 F C -1.879 173.702 175.800 -0.365 0.000 1.061 257 F CA -2.605 55.146 58.000 -0.414 0.000 0.974 257 F CB 0.219 38.792 39.000 -0.711 0.000 1.310 257 F HN 0.294 nan 8.300 nan 0.000 0.491 258 P HA 0.270 nan 4.420 nan 0.000 0.290 258 P C 0.175 177.437 177.300 -0.063 0.000 1.276 258 P CA -0.340 62.717 63.100 -0.072 0.000 0.808 258 P CB 0.876 32.548 31.700 -0.047 0.000 0.966 259 D N 2.761 123.164 120.400 0.004 0.000 2.242 259 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 259 D C 2.088 178.483 176.300 0.159 0.000 1.012 259 D CA 2.328 56.393 54.000 0.109 0.000 0.875 259 D CB -0.566 40.316 40.800 0.138 0.000 0.922 259 D HN 0.646 nan 8.370 nan 0.000 0.448 260 G N 0.152 109.027 108.800 0.125 0.000 2.503 260 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 260 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 260 G C 1.455 176.492 174.900 0.227 0.000 1.131 260 G CA 0.742 45.935 45.100 0.156 0.000 0.756 260 G HN 0.262 nan 8.290 nan 0.000 0.572 261 F N 0.071 120.019 119.950 -0.003 0.000 2.146 261 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 261 F C 2.278 178.247 175.800 0.281 0.000 1.096 261 F CA 0.644 58.645 58.000 0.002 0.000 1.275 261 F CB -0.416 38.408 39.000 -0.293 0.000 1.008 261 F HN 0.289 nan 8.300 nan 0.000 0.480 262 W N 0.117 121.478 121.300 0.101 0.000 2.721 262 W HA -0.012 4.648 4.660 -0.000 0.000 0.245 262 W C 0.932 177.624 176.519 0.288 0.000 1.276 262 W CA -0.059 57.312 57.345 0.043 0.000 1.342 262 W CB -0.048 29.429 29.460 0.028 0.000 1.135 262 W HN 0.009 nan 8.180 nan 0.000 0.654 263 L N -0.099 121.399 121.223 0.458 0.000 2.959 263 L HA 0.367 4.707 4.340 -0.000 0.000 0.259 263 L C 1.771 178.783 176.870 0.236 0.000 1.185 263 L CA 0.404 55.451 54.840 0.345 0.000 0.998 263 L CB -0.204 42.008 42.059 0.255 0.000 1.337 263 L HN 0.160 nan 8.230 nan 0.000 0.555 264 G N 0.423 109.366 108.800 0.238 0.000 2.302 264 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 264 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 264 G C 0.821 175.804 174.900 0.139 0.000 0.995 264 G CA 0.980 46.170 45.100 0.150 0.000 0.622 264 G HN 0.451 nan 8.290 nan 0.000 0.538 265 E N 0.843 121.131 120.200 0.146 0.000 1.969 265 E HA -0.040 4.310 4.350 -0.000 0.000 0.204 265 E C 1.567 178.248 176.600 0.134 0.000 0.982 265 E CA 1.348 57.821 56.400 0.122 0.000 0.871 265 E CB -0.225 29.544 29.700 0.115 0.000 0.815 265 E HN 0.836 nan 8.360 nan 0.000 0.527 266 Q N 1.365 121.255 119.800 0.150 0.000 2.299 266 Q HA 0.298 4.638 4.340 -0.000 0.000 0.246 266 Q C -0.212 175.949 176.000 0.269 0.000 0.935 266 Q CA -0.631 55.262 55.803 0.149 0.000 0.887 266 Q CB 0.862 29.661 28.738 0.102 0.000 1.223 266 Q HN 0.199 nan 8.270 nan 0.000 0.439 267 L N 0.730 122.089 121.223 0.226 0.000 2.805 267 L HA 0.851 5.191 4.340 -0.000 0.000 0.242 267 L C -0.539 176.350 176.870 0.031 0.000 1.180 267 L CA -0.968 54.087 54.840 0.357 0.000 1.001 267 L CB 0.340 42.542 42.059 0.238 0.000 1.864 267 L HN 0.496 nan 8.230 nan 0.000 0.551 268 V N -1.595 118.225 119.914 -0.157 0.000 2.971 268 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 268 V C -0.895 174.863 176.094 -0.560 0.000 1.130 268 V CA -0.412 61.531 62.300 -0.595 0.000 0.964 268 V CB 1.916 33.015 31.823 -1.207 0.000 1.029 268 V HN 1.059 nan 8.190 nan 0.000 0.427 269 c N 2.128 120.315 118.600 -0.688 0.000 2.889 269 c HA 0.794 5.364 4.570 -0.000 0.000 0.307 269 c C -1.113 172.595 174.090 -0.636 0.000 1.251 269 c CA -0.840 55.190 56.329 -0.498 0.000 1.593 269 c CB 2.011 44.370 42.510 -0.252 0.000 2.104 269 c HN 0.873 nan 8.230 nan 0.000 0.476 270 W N 0.066 121.361 121.300 -0.007 0.000 3.031 270 W HA 0.379 5.039 4.660 -0.000 0.000 0.337 270 W C -0.924 175.581 176.519 -0.023 0.000 1.187 270 W CA -0.533 56.802 57.345 -0.017 0.000 1.166 270 W CB 1.039 30.499 29.460 0.000 0.000 1.437 270 W HN 0.621 nan 8.180 nan 0.000 0.551 271 Q N 1.099 121.021 119.800 0.204 0.000 2.304 271 Q HA 0.191 4.531 4.340 -0.000 0.000 0.315 271 Q C 0.482 176.548 176.000 0.110 0.000 1.075 271 Q CA 0.385 56.252 55.803 0.106 0.000 0.988 271 Q CB 0.034 28.817 28.738 0.074 0.000 1.146 271 Q HN 0.365 nan 8.270 nan 0.000 0.383 272 A N 3.043 125.909 122.820 0.076 0.000 2.504 272 A HA 0.342 4.662 4.320 -0.000 0.000 0.280 272 A C 1.209 178.840 177.584 0.078 0.000 1.125 272 A CA 0.777 52.859 52.037 0.075 0.000 0.873 272 A CB -1.324 17.707 19.000 0.051 0.000 0.997 272 A HN 1.266 nan 8.150 nan 0.000 0.542 273 G N 1.928 110.787 108.800 0.098 0.000 2.167 273 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.194 273 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.194 273 G C 0.335 175.261 174.900 0.044 0.000 1.027 273 G CA 0.667 45.818 45.100 0.084 0.000 0.717 273 G HN 2.280 nan 8.290 nan 0.000 0.501 274 T N -2.965 111.600 114.554 0.020 0.000 3.604 274 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 274 T C 0.367 174.932 174.700 -0.225 0.000 0.978 274 T CA 0.557 62.622 62.100 -0.057 0.000 0.999 274 T CB 0.361 69.224 68.868 -0.008 0.000 1.204 274 T HN 0.442 nan 8.240 nan 0.000 0.476 275 T N 5.651 119.987 114.554 -0.362 0.000 2.853 275 T HA 0.266 4.616 4.350 -0.000 0.000 0.298 275 T C -2.154 171.933 174.700 -1.022 0.000 0.978 275 T CA -0.646 60.910 62.100 -0.906 0.000 1.152 275 T CB 0.759 68.901 68.868 -1.211 0.000 0.914 275 T HN 0.221 nan 8.240 nan 0.000 0.539 276 P HA 0.145 nan 4.420 nan 0.000 0.225 276 P C 0.192 177.211 177.300 -0.468 0.000 1.813 276 P CA -0.463 62.243 63.100 -0.658 0.000 1.013 276 P CB -0.224 31.112 31.700 -0.607 0.000 1.961 277 W N 2.405 123.595 121.300 -0.184 0.000 2.304 277 W HA -0.310 4.350 4.660 -0.000 0.000 0.315 277 W C 2.159 178.668 176.519 -0.016 0.000 1.233 277 W CA 1.573 58.916 57.345 -0.002 0.000 1.261 277 W CB -1.647 27.791 29.460 -0.037 0.000 1.150 277 W HN 0.279 nan 8.180 nan 0.000 0.494 278 N N 1.838 120.608 118.700 0.117 0.000 2.417 278 N HA -0.240 4.500 4.740 -0.000 0.000 0.187 278 N C 1.344 176.827 175.510 -0.046 0.000 1.027 278 N CA 2.245 55.304 53.050 0.015 0.000 0.891 278 N CB -1.214 37.216 38.487 -0.094 0.000 0.956 278 N HN 0.490 nan 8.380 nan 0.000 0.442 279 I N -4.094 116.356 120.570 -0.200 0.000 2.617 279 I HA 0.135 4.305 4.170 -0.000 0.000 0.256 279 I C -0.344 175.638 176.117 -0.225 0.000 1.167 279 I CA 0.138 61.258 61.300 -0.300 0.000 1.469 279 I CB -0.344 37.336 38.000 -0.533 0.000 1.098 279 I HN -0.178 nan 8.210 nan 0.000 0.436 280 F N 3.935 123.966 119.950 0.136 0.000 2.394 280 F HA 0.523 5.050 4.527 -0.000 0.000 0.340 280 F C -1.781 174.139 175.800 0.201 0.000 1.105 280 F CA -3.109 55.016 58.000 0.207 0.000 1.124 280 F CB -0.093 39.051 39.000 0.240 0.000 1.145 280 F HN -0.118 nan 8.300 nan 0.000 0.505 281 P HA 0.179 nan 4.420 nan 0.000 0.282 281 P C -0.766 176.719 177.300 0.308 0.000 1.286 281 P CA -0.186 63.067 63.100 0.255 0.000 0.777 281 P CB 0.967 32.761 31.700 0.158 0.000 1.184 282 V N -2.915 117.116 119.914 0.195 0.000 2.769 282 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 282 V C 0.087 176.253 176.094 0.121 0.000 1.058 282 V CA -1.019 61.391 62.300 0.184 0.000 0.952 282 V CB 1.238 33.124 31.823 0.105 0.000 1.019 282 V HN 0.271 nan 8.190 nan 0.000 0.445 283 I N 2.223 122.860 120.570 0.112 0.000 2.441 283 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 283 I C 0.079 176.180 176.117 -0.026 0.000 0.994 283 I CA -0.131 61.176 61.300 0.012 0.000 1.144 283 I CB 1.965 39.952 38.000 -0.022 0.000 1.314 283 I HN 0.702 nan 8.210 nan 0.000 0.445 284 S N 6.365 122.012 115.700 -0.089 0.000 2.526 284 S HA 0.717 5.187 4.470 -0.000 0.000 0.293 284 S C -0.687 173.778 174.600 -0.224 0.000 1.092 284 S CA -0.616 57.479 58.200 -0.174 0.000 0.980 284 S CB 1.818 64.891 63.200 -0.212 0.000 1.048 284 S HN 0.344 nan 8.310 nan 0.000 0.483 285 L N 2.878 123.899 121.223 -0.336 0.000 2.385 285 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 285 L C -1.615 174.967 176.870 -0.480 0.000 0.990 285 L CA -0.806 53.830 54.840 -0.339 0.000 0.821 285 L CB 1.422 43.276 42.059 -0.343 0.000 1.279 285 L HN 0.624 nan 8.230 nan 0.000 0.412 286 Y N 3.556 123.601 120.300 -0.424 0.000 2.341 286 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 286 Y C 0.036 175.650 175.900 -0.477 0.000 0.997 286 Y CA -0.326 57.510 58.100 -0.439 0.000 1.149 286 Y CB 1.185 39.457 38.460 -0.312 0.000 1.171 286 Y HN 0.325 nan 8.280 nan 0.000 0.494 287 L N 4.296 125.116 121.223 -0.672 0.000 2.334 287 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 287 L C 0.195 176.890 176.870 -0.292 0.000 1.036 287 L CA -0.983 53.505 54.840 -0.586 0.000 0.807 287 L CB 1.540 43.050 42.059 -0.915 0.000 1.231 287 L HN 0.626 nan 8.230 nan 0.000 0.438 288 M N 1.389 120.996 119.600 0.012 0.000 2.249 288 M HA 0.231 4.711 4.480 -0.000 0.000 0.340 288 M C 0.412 176.943 176.300 0.385 0.000 1.166 288 M CA 0.261 55.663 55.300 0.169 0.000 1.115 288 M CB 0.741 33.429 32.600 0.147 0.000 1.606 288 M HN 0.676 nan 8.290 nan 0.000 0.448 289 G N 3.139 112.172 108.800 0.388 0.000 2.502 289 G HA2 0.256 4.216 3.960 -0.000 0.000 0.305 289 G HA3 0.256 4.216 3.960 -0.000 0.000 0.305 289 G C -0.003 175.050 174.900 0.254 0.000 1.190 289 G CA -0.473 44.882 45.100 0.426 0.000 0.933 289 G HN 0.926 nan 8.290 nan 0.000 0.503 290 E N -1.106 119.210 120.200 0.193 0.000 2.107 290 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 290 E C 1.042 177.697 176.600 0.093 0.000 0.982 290 E CA 0.350 56.819 56.400 0.114 0.000 0.809 290 E CB 0.027 29.761 29.700 0.056 0.000 0.756 290 E HN 0.189 nan 8.360 nan 0.000 0.459 291 V N 1.931 121.906 119.914 0.101 0.000 3.185 291 V HA -0.011 4.109 4.120 -0.000 0.000 0.305 291 V C 0.595 176.744 176.094 0.092 0.000 1.090 291 V CA -0.074 62.275 62.300 0.081 0.000 1.107 291 V CB 1.326 33.198 31.823 0.081 0.000 1.061 291 V HN 0.133 nan 8.190 nan 0.000 0.480 292 T N 2.801 117.398 114.554 0.070 0.000 2.901 292 T HA 0.185 4.535 4.350 -0.000 0.000 0.301 292 T C 0.556 175.301 174.700 0.075 0.000 1.012 292 T CA 0.127 62.268 62.100 0.067 0.000 1.135 292 T CB 0.414 69.312 68.868 0.050 0.000 0.936 292 T HN 0.802 nan 8.240 nan 0.000 0.539 293 Q N 0.986 120.832 119.800 0.077 0.000 2.453 293 Q HA -0.208 4.132 4.340 -0.000 0.000 0.294 293 Q C -0.347 175.711 176.000 0.097 0.000 1.295 293 Q CA 1.123 56.972 55.803 0.077 0.000 0.853 293 Q CB -1.459 27.315 28.738 0.060 0.000 1.193 293 Q HN 0.780 nan 8.270 nan 0.000 0.461 294 Q N -0.212 119.663 119.800 0.125 0.000 2.423 294 Q HA 0.787 5.127 4.340 -0.000 0.000 0.278 294 Q C -1.260 174.866 176.000 0.210 0.000 1.097 294 Q CA -0.031 55.867 55.803 0.158 0.000 0.809 294 Q CB 1.871 30.709 28.738 0.168 0.000 1.391 294 Q HN 0.402 nan 8.270 nan 0.000 0.428 295 S N 1.180 117.019 115.700 0.231 0.000 2.607 295 S HA 0.835 5.304 4.470 -0.000 0.000 0.273 295 S C -1.109 173.638 174.600 0.246 0.000 1.148 295 S CA -0.769 57.607 58.200 0.294 0.000 0.833 295 S CB 1.166 64.532 63.200 0.276 0.000 1.130 295 S HN 0.608 nan 8.310 nan 0.000 0.470 296 F N -0.854 119.080 119.950 -0.026 0.000 2.675 296 F HA 0.925 5.452 4.527 -0.000 0.000 0.324 296 F C -0.643 175.049 175.800 -0.180 0.000 1.106 296 F CA -1.323 56.453 58.000 -0.373 0.000 0.970 296 F CB 1.484 40.020 39.000 -0.774 0.000 1.385 296 F HN 0.995 nan 8.300 nan 0.000 0.489 297 R N 1.862 122.149 120.500 -0.354 0.000 2.771 297 R HA 0.829 5.169 4.340 -0.000 0.000 0.274 297 R C -1.710 174.286 176.300 -0.507 0.000 0.987 297 R CA -0.935 54.756 56.100 -0.682 0.000 0.908 297 R CB 2.558 32.217 30.300 -1.068 0.000 1.213 297 R HN 1.039 nan 8.270 nan 0.000 0.468 298 I N -1.145 119.076 120.570 -0.583 0.000 2.740 298 I HA 0.693 4.863 4.170 -0.000 0.000 0.303 298 I C -1.210 174.814 176.117 -0.154 0.000 1.044 298 I CA -0.834 60.211 61.300 -0.426 0.000 1.064 298 I CB 2.862 40.257 38.000 -1.009 0.000 1.249 298 I HN 0.622 nan 8.210 nan 0.000 0.433 299 T N 5.864 120.536 114.554 0.197 0.000 3.032 299 T HA 0.577 4.927 4.350 -0.000 0.000 0.312 299 T C -0.374 174.407 174.700 0.135 0.000 1.078 299 T CA -0.465 61.703 62.100 0.113 0.000 1.028 299 T CB 1.759 70.628 68.868 0.001 0.000 1.091 299 T HN 0.691 nan 8.240 nan 0.000 0.457 300 I N 0.470 121.103 120.570 0.104 0.000 2.863 300 I HA 0.794 4.964 4.170 -0.000 0.000 0.311 300 I C -1.008 175.161 176.117 0.087 0.000 1.026 300 I CA -1.412 59.911 61.300 0.038 0.000 1.077 300 I CB 1.324 39.391 38.000 0.112 0.000 1.262 300 I HN 0.443 nan 8.210 nan 0.000 0.461 301 L N 1.666 122.912 121.223 0.038 0.000 2.298 301 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 301 L C -1.640 175.143 176.870 -0.144 0.000 1.010 301 L CA -1.709 53.142 54.840 0.019 0.000 0.812 301 L CB 1.435 43.467 42.059 -0.044 0.000 1.331 301 L HN 0.416 nan 8.230 nan 0.000 0.450 302 P HA -0.163 nan 4.420 nan 0.000 0.222 302 P C 0.889 177.882 177.300 -0.512 0.000 1.147 302 P CA 1.156 63.743 63.100 -0.854 0.000 0.790 302 P CB 0.320 31.865 31.700 -0.257 0.000 0.780 303 Q N -0.594 118.909 119.800 -0.495 0.000 2.439 303 Q HA -0.135 4.205 4.340 -0.000 0.000 0.211 303 Q C 2.107 177.974 176.000 -0.220 0.000 0.978 303 Q CA 1.349 56.802 55.803 -0.583 0.000 0.897 303 Q CB -0.331 27.959 28.738 -0.748 0.000 0.956 303 Q HN 0.351 nan 8.270 nan 0.000 0.483 304 Q N -1.950 117.750 119.800 -0.167 0.000 2.387 304 Q HA 0.008 4.348 4.340 -0.000 0.000 0.208 304 Q C 0.713 176.753 176.000 0.068 0.000 0.935 304 Q CA 0.622 56.418 55.803 -0.011 0.000 0.891 304 Q CB 0.219 28.978 28.738 0.035 0.000 1.007 304 Q HN 0.624 nan 8.270 nan 0.000 0.548 305 Y N -1.013 119.320 120.300 0.055 0.000 2.495 305 Y HA 0.463 5.013 4.550 -0.000 0.000 0.293 305 Y C -0.398 175.569 175.900 0.110 0.000 1.186 305 Y CA -0.251 57.885 58.100 0.059 0.000 1.266 305 Y CB -0.042 38.451 38.460 0.054 0.000 1.101 305 Y HN -0.164 nan 8.280 nan 0.000 0.517 306 L N 2.771 124.009 121.223 0.025 0.000 2.417 306 L HA 0.423 4.763 4.340 -0.000 0.000 0.259 306 L C -0.275 176.745 176.870 0.250 0.000 1.023 306 L CA -0.665 54.250 54.840 0.124 0.000 0.901 306 L CB 1.254 43.259 42.059 -0.091 0.000 1.227 306 L HN 0.123 nan 8.230 nan 0.000 0.454 307 R N 5.117 125.795 120.500 0.297 0.000 2.347 307 R HA 0.289 4.629 4.340 -0.000 0.000 0.304 307 R C -2.266 174.294 176.300 0.434 0.000 1.072 307 R CA -1.166 55.117 56.100 0.304 0.000 0.980 307 R CB 0.912 31.326 30.300 0.191 0.000 0.986 307 R HN 0.194 nan 8.270 nan 0.000 0.448 308 P HA -0.005 nan 4.420 nan 0.000 0.275 308 P C -0.250 177.103 177.300 0.088 0.000 1.227 308 P CA -0.183 63.097 63.100 0.299 0.000 0.781 308 P CB 1.377 33.279 31.700 0.337 0.000 0.906 309 V N 0.309 120.213 119.914 -0.016 0.000 5.513 309 V HA 0.661 4.781 4.120 -0.000 0.000 0.275 309 V C -0.176 175.888 176.094 -0.050 0.000 1.497 309 V CA -0.383 61.907 62.300 -0.015 0.000 0.708 309 V CB 0.100 31.924 31.823 0.002 0.000 1.382 309 V HN 0.423 nan 8.190 nan 0.000 0.411 310 E N 0.634 120.807 120.200 -0.044 0.000 2.768 310 E HA 0.290 4.640 4.350 -0.000 0.000 0.290 310 E C -0.944 175.632 176.600 -0.040 0.000 1.100 310 E CA -0.331 56.043 56.400 -0.044 0.000 0.768 310 E CB 0.182 29.858 29.700 -0.040 0.000 1.501 310 E HN 0.847 nan 8.360 nan 0.000 0.384 311 D N 1.876 122.247 120.400 -0.049 0.000 3.360 311 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 311 D C 1.191 177.471 176.300 -0.033 0.000 1.037 311 D CA 0.745 54.717 54.000 -0.046 0.000 0.720 311 D CB 0.991 41.763 40.800 -0.046 0.000 1.140 311 D HN 0.241 nan 8.370 nan 0.000 0.529 312 V N 3.557 123.453 119.914 -0.031 0.000 2.324 312 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 312 V C 1.936 178.017 176.094 -0.022 0.000 1.060 312 V CA 2.463 64.749 62.300 -0.023 0.000 1.042 312 V CB -0.762 31.048 31.823 -0.022 0.000 0.650 312 V HN 0.771 nan 8.190 nan 0.000 0.450 313 A N -0.779 122.026 122.820 -0.024 0.000 2.545 313 A HA 0.333 4.653 4.320 -0.000 0.000 0.277 313 A C 1.327 178.900 177.584 -0.018 0.000 1.301 313 A CA 0.782 52.806 52.037 -0.020 0.000 0.935 313 A CB -0.576 18.412 19.000 -0.021 0.000 1.093 313 A HN 0.964 nan 8.150 nan 0.000 0.519 314 T N -1.605 112.937 114.554 -0.020 0.000 4.107 314 T HA -0.273 4.077 4.350 -0.000 0.000 0.332 314 T C 0.515 175.207 174.700 -0.013 0.000 0.795 314 T CA 0.838 62.928 62.100 -0.016 0.000 1.900 314 T CB -3.071 65.791 68.868 -0.011 0.000 1.940 314 T HN 1.821 nan 8.240 nan 0.000 0.832 315 S N 0.199 115.888 115.700 -0.018 0.000 2.558 315 S HA 0.187 4.657 4.470 -0.000 0.000 0.288 315 S C 0.425 175.019 174.600 -0.010 0.000 1.318 315 S CA -0.627 57.564 58.200 -0.015 0.000 1.056 315 S CB 0.509 63.696 63.200 -0.023 0.000 0.853 315 S HN 0.657 nan 8.310 nan 0.000 0.505 316 Q N 2.618 122.417 119.800 -0.002 0.000 2.628 316 Q HA 0.109 4.449 4.340 -0.000 0.000 0.234 316 Q C -0.457 175.550 176.000 0.011 0.000 1.348 316 Q CA 0.559 56.367 55.803 0.008 0.000 0.865 316 Q CB -0.514 28.231 28.738 0.011 0.000 1.671 316 Q HN 0.611 nan 8.270 nan 0.000 0.552 317 D N 0.390 120.794 120.400 0.007 0.000 2.692 317 D HA 0.302 4.942 4.640 -0.000 0.000 0.303 317 D C -1.264 175.035 176.300 -0.002 0.000 1.278 317 D CA -0.578 53.429 54.000 0.012 0.000 0.852 317 D CB 1.610 42.407 40.800 -0.007 0.000 1.375 317 D HN 0.067 nan 8.370 nan 0.000 0.453 318 D N 0.357 120.759 120.400 0.003 0.000 2.502 318 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 318 D C -0.580 175.573 176.300 -0.244 0.000 1.092 318 D CA -0.056 53.888 54.000 -0.093 0.000 0.839 318 D CB 1.417 42.236 40.800 0.033 0.000 1.264 318 D HN 0.236 nan 8.370 nan 0.000 0.511 319 c N 1.863 120.197 118.600 -0.443 0.000 2.719 319 c HA 0.783 5.353 4.570 -0.000 0.000 0.327 319 c C -0.763 172.927 174.090 -0.666 0.000 1.238 319 c CA -0.722 55.361 56.329 -0.410 0.000 1.727 319 c CB 0.512 42.912 42.510 -0.182 0.000 2.256 319 c HN 0.610 nan 8.230 nan 0.000 0.489 320 Y N -0.625 119.805 120.300 0.216 0.000 2.728 320 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 320 Y C -0.253 175.856 175.900 0.348 0.000 1.234 320 Y CA -1.141 57.130 58.100 0.285 0.000 1.070 320 Y CB 1.146 39.828 38.460 0.370 0.000 1.300 320 Y HN 0.423 nan 8.280 nan 0.000 0.467 321 K N 0.550 121.236 120.400 0.476 0.000 2.422 321 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 321 K C -1.820 174.922 176.600 0.236 0.000 0.933 321 K CA -0.927 55.561 56.287 0.336 0.000 0.798 321 K CB 2.410 35.040 32.500 0.217 0.000 1.238 321 K HN 0.480 nan 8.250 nan 0.000 0.428 322 F N 2.482 122.301 119.950 -0.218 0.000 2.490 322 F HA 0.134 4.661 4.527 -0.000 0.000 0.357 322 F C 0.698 176.501 175.800 0.004 0.000 1.166 322 F CA -0.765 57.128 58.000 -0.179 0.000 1.116 322 F CB 0.069 38.849 39.000 -0.368 0.000 1.171 322 F HN 0.677 nan 8.300 nan 0.000 0.576 323 A N 7.263 130.037 122.820 -0.077 0.000 2.310 323 A HA 0.248 4.568 4.320 -0.000 0.000 0.230 323 A C 0.549 177.933 177.584 -0.334 0.000 1.294 323 A CA -0.029 51.927 52.037 -0.136 0.000 0.898 323 A CB -1.177 17.837 19.000 0.022 0.000 0.917 323 A HN 0.602 nan 8.150 nan 0.000 0.491 324 I N 1.711 121.758 120.570 -0.873 0.000 2.359 324 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 324 I C 0.352 176.252 176.117 -0.363 0.000 1.018 324 I CA -0.272 60.609 61.300 -0.698 0.000 1.173 324 I CB 1.430 38.871 38.000 -0.933 0.000 1.326 324 I HN 0.321 nan 8.210 nan 0.000 0.462 325 S N 5.044 120.630 115.700 -0.190 0.000 2.786 325 S HA 0.668 5.138 4.470 -0.000 0.000 0.307 325 S C -0.511 173.675 174.600 -0.690 0.000 1.121 325 S CA -0.821 57.177 58.200 -0.337 0.000 0.975 325 S CB 1.666 64.718 63.200 -0.248 0.000 1.220 325 S HN 0.616 nan 8.310 nan 0.000 0.550 326 Q N -0.279 118.923 119.800 -0.997 0.000 2.194 326 Q HA 0.804 5.144 4.340 -0.000 0.000 0.245 326 Q C -0.537 175.257 176.000 -0.343 0.000 0.993 326 Q CA -0.863 54.462 55.803 -0.797 0.000 0.930 326 Q CB 1.428 29.634 28.738 -0.887 0.000 1.238 326 Q HN 0.701 nan 8.270 nan 0.000 0.486 327 S N -0.852 114.724 115.700 -0.206 0.000 2.596 327 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 327 S C -0.723 173.834 174.600 -0.073 0.000 1.155 327 S CA -0.103 58.026 58.200 -0.118 0.000 0.827 327 S CB 1.542 64.689 63.200 -0.089 0.000 1.130 327 S HN 0.787 nan 8.310 nan 0.000 0.467 328 S N 0.178 115.840 115.700 -0.063 0.000 2.603 328 S HA 0.138 4.608 4.470 -0.000 0.000 0.232 328 S C 0.916 175.468 174.600 -0.080 0.000 1.016 328 S CA 0.517 58.688 58.200 -0.048 0.000 0.976 328 S CB 0.064 63.242 63.200 -0.038 0.000 0.921 328 S HN 1.014 nan 8.310 nan 0.000 0.516 329 T N -0.747 113.759 114.554 -0.079 0.000 3.214 329 T HA 0.595 4.945 4.350 -0.000 0.000 0.264 329 T C 0.898 175.539 174.700 -0.099 0.000 1.012 329 T CA 0.165 62.214 62.100 -0.086 0.000 0.901 329 T CB -0.224 68.609 68.868 -0.060 0.000 1.070 329 T HN 1.157 nan 8.240 nan 0.000 0.561 330 G N 0.999 109.742 108.800 -0.096 0.000 2.655 330 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.680 330 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.680 330 G C -0.439 174.441 174.900 -0.034 0.000 1.302 330 G CA -0.686 44.378 45.100 -0.060 0.000 0.872 330 G HN 0.471 nan 8.290 nan 0.000 0.540 331 T N 0.069 114.622 114.554 -0.001 0.000 2.888 331 T HA 0.443 4.793 4.350 -0.000 0.000 0.301 331 T C 0.451 175.133 174.700 -0.030 0.000 1.001 331 T CA 0.292 62.393 62.100 0.002 0.000 1.147 331 T CB 1.194 70.080 68.868 0.030 0.000 0.931 331 T HN 1.161 nan 8.240 nan 0.000 0.541 332 V N 5.688 125.585 119.914 -0.029 0.000 2.305 332 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 332 V C 0.132 176.225 176.094 -0.003 0.000 1.020 332 V CA -0.607 61.674 62.300 -0.032 0.000 0.811 332 V CB 0.935 32.733 31.823 -0.042 0.000 1.031 332 V HN 0.913 nan 8.190 nan 0.000 0.439 333 M N 4.336 123.946 119.600 0.018 0.000 2.618 333 M HA 0.321 4.801 4.480 -0.000 0.000 0.322 333 M C 1.090 177.434 176.300 0.073 0.000 1.471 333 M CA 0.258 55.585 55.300 0.046 0.000 1.450 333 M CB 0.225 32.863 32.600 0.063 0.000 1.444 333 M HN 0.720 nan 8.290 nan 0.000 0.471 334 G N 1.158 109.998 108.800 0.066 0.000 2.714 334 G HA2 0.483 4.443 3.960 -0.000 0.000 0.197 334 G HA3 0.483 4.443 3.960 -0.000 0.000 0.197 334 G C 0.934 175.902 174.900 0.113 0.000 1.449 334 G CA 0.127 45.276 45.100 0.081 0.000 1.065 334 G HN 0.669 nan 8.290 nan 0.000 0.575 335 A N -1.028 121.869 122.820 0.128 0.000 1.940 335 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 335 A C 2.613 180.292 177.584 0.158 0.000 1.176 335 A CA 3.085 55.224 52.037 0.170 0.000 0.631 335 A CB -1.064 18.079 19.000 0.238 0.000 0.814 335 A HN 1.230 nan 8.150 nan 0.000 0.446 336 V N -1.479 118.515 119.914 0.133 0.000 2.287 336 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 336 V C 2.211 178.395 176.094 0.150 0.000 1.053 336 V CA 1.912 64.291 62.300 0.132 0.000 1.027 336 V CB -0.985 30.906 31.823 0.114 0.000 0.646 336 V HN 0.456 nan 8.190 nan 0.000 0.447 337 I N -0.350 120.319 120.570 0.165 0.000 2.163 337 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 337 I C 2.836 179.164 176.117 0.351 0.000 1.081 337 I CA 2.290 63.739 61.300 0.249 0.000 1.353 337 I CB -0.658 37.453 38.000 0.186 0.000 1.054 337 I HN 0.332 nan 8.210 nan 0.000 0.407 338 M N 0.176 119.932 119.600 0.260 0.000 2.202 338 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 338 M C 1.722 178.131 176.300 0.183 0.000 1.063 338 M CA 1.680 57.124 55.300 0.240 0.000 1.097 338 M CB -0.471 32.208 32.600 0.131 0.000 1.382 338 M HN 0.199 nan 8.290 nan 0.000 0.413 339 E N -0.381 119.898 120.200 0.132 0.000 2.516 339 E HA -0.065 4.285 4.350 -0.000 0.000 0.199 339 E C 1.802 178.405 176.600 0.005 0.000 1.069 339 E CA 0.437 56.888 56.400 0.085 0.000 0.876 339 E CB -0.104 29.672 29.700 0.128 0.000 0.843 339 E HN 0.614 nan 8.360 nan 0.000 0.530 340 G N 0.063 108.793 108.800 -0.116 0.000 2.719 340 G HA2 0.088 4.048 3.960 -0.000 0.000 0.211 340 G HA3 0.088 4.048 3.960 -0.000 0.000 0.211 340 G C 0.239 174.572 174.900 -0.945 0.000 1.140 340 G CA -0.013 44.693 45.100 -0.657 0.000 0.790 340 G HN 0.008 nan 8.290 nan 0.000 0.529 341 F N -2.283 117.686 119.950 0.032 0.000 2.664 341 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 341 F C -0.959 174.891 175.800 0.082 0.000 1.090 341 F CA -2.285 55.750 58.000 0.059 0.000 0.978 341 F CB 0.925 39.998 39.000 0.122 0.000 1.378 341 F HN -0.107 nan 8.300 nan 0.000 0.495 342 Y N 1.577 121.955 120.300 0.129 0.000 2.341 342 Y HA 0.664 5.214 4.550 -0.000 0.000 0.340 342 Y C -1.040 174.734 175.900 -0.210 0.000 0.997 342 Y CA -1.402 56.681 58.100 -0.029 0.000 1.149 342 Y CB 0.837 39.291 38.460 -0.011 0.000 1.171 342 Y HN 0.318 nan 8.280 nan 0.000 0.494 343 V N 7.412 126.967 119.914 -0.599 0.000 2.370 343 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 343 V C -0.619 174.835 176.094 -1.067 0.000 1.023 343 V CA -0.993 60.761 62.300 -0.910 0.000 0.857 343 V CB 1.247 32.576 31.823 -0.824 0.000 0.985 343 V HN 0.573 nan 8.190 nan 0.000 0.443 344 V N 5.492 124.762 119.914 -1.073 0.000 2.350 344 V HA 0.425 4.545 4.120 -0.000 0.000 0.276 344 V C -0.478 175.092 176.094 -0.874 0.000 1.028 344 V CA -0.318 61.490 62.300 -0.820 0.000 0.860 344 V CB 1.053 32.570 31.823 -0.510 0.000 0.990 344 V HN 0.706 nan 8.190 nan 0.000 0.453 345 F N 2.788 122.253 119.950 -0.809 0.000 2.384 345 F HA 0.304 4.830 4.527 -0.000 0.000 0.359 345 F C 0.823 176.256 175.800 -0.611 0.000 1.143 345 F CA -0.463 57.011 58.000 -0.878 0.000 1.216 345 F CB 0.540 38.555 39.000 -1.642 0.000 1.512 345 F HN 0.426 nan 8.300 nan 0.000 0.573 346 D N 3.169 123.446 120.400 -0.204 0.000 2.558 346 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 346 D C 1.394 177.699 176.300 0.008 0.000 1.143 346 D CA 0.112 54.050 54.000 -0.103 0.000 1.010 346 D CB 0.285 41.010 40.800 -0.125 0.000 1.068 346 D HN 0.472 nan 8.370 nan 0.000 0.511 347 R N 1.420 121.959 120.500 0.064 0.000 2.096 347 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 347 R C 2.150 178.542 176.300 0.153 0.000 1.127 347 R CA 1.384 57.604 56.100 0.200 0.000 0.968 347 R CB -0.011 30.433 30.300 0.238 0.000 0.861 347 R HN 0.323 nan 8.270 nan 0.000 0.440 348 A N 1.182 124.062 122.820 0.099 0.000 1.940 348 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 348 A C 1.734 179.335 177.584 0.029 0.000 1.176 348 A CA 1.325 53.403 52.037 0.068 0.000 0.631 348 A CB -0.194 18.836 19.000 0.051 0.000 0.814 348 A HN 0.221 nan 8.150 nan 0.000 0.446 349 R N -1.423 119.071 120.500 -0.011 0.000 2.507 349 R HA 0.202 4.542 4.340 -0.000 0.000 0.298 349 R C -0.123 176.161 176.300 -0.026 0.000 0.999 349 R CA 0.111 56.181 56.100 -0.050 0.000 1.082 349 R CB 0.064 30.280 30.300 -0.140 0.000 1.246 349 R HN 0.475 nan 8.270 nan 0.000 0.553 350 K N 2.205 122.628 120.400 0.038 0.000 4.040 350 K HA -0.251 4.069 4.320 -0.000 0.000 0.279 350 K C -1.087 175.555 176.600 0.071 0.000 0.890 350 K CA 0.840 57.177 56.287 0.083 0.000 0.782 350 K CB -0.590 31.943 32.500 0.055 0.000 1.613 350 K HN 0.496 nan 8.250 nan 0.000 0.440 351 R N 0.516 121.056 120.500 0.067 0.000 2.712 351 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 351 R C -1.093 175.246 176.300 0.064 0.000 1.032 351 R CA -1.176 54.968 56.100 0.072 0.000 0.874 351 R CB 1.001 31.289 30.300 -0.020 0.000 1.256 351 R HN 0.084 nan 8.270 nan 0.000 0.468 352 I N 0.634 121.262 120.570 0.095 0.000 2.545 352 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 352 I C -0.008 176.049 176.117 -0.101 0.000 1.040 352 I CA -1.028 60.180 61.300 -0.153 0.000 1.068 352 I CB 2.414 40.232 38.000 -0.304 0.000 1.251 352 I HN 0.855 nan 8.210 nan 0.000 0.424 353 G N 4.534 113.056 108.800 -0.463 0.000 2.432 353 G HA2 0.775 4.735 3.960 -0.000 0.000 0.331 353 G HA3 0.775 4.735 3.960 -0.000 0.000 0.331 353 G C -1.429 172.960 174.900 -0.852 0.000 1.170 353 G CA -0.286 44.335 45.100 -0.799 0.000 0.943 353 G HN 0.318 nan 8.290 nan 0.000 0.483 354 F N 0.156 119.826 119.950 -0.467 0.000 2.551 354 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 354 F C 0.380 176.068 175.800 -0.187 0.000 1.089 354 F CA -0.638 57.181 58.000 -0.301 0.000 0.915 354 F CB 2.798 41.626 39.000 -0.286 0.000 1.186 354 F HN 0.730 nan 8.300 nan 0.000 0.456 355 A N 1.273 124.172 122.820 0.130 0.000 2.594 355 A HA 0.717 5.037 4.320 -0.000 0.000 0.295 355 A C -1.488 176.312 177.584 0.360 0.000 1.071 355 A CA -0.829 51.317 52.037 0.181 0.000 0.685 355 A CB 1.067 20.009 19.000 -0.096 0.000 1.285 355 A HN 0.473 nan 8.150 nan 0.000 0.405 356 V N 1.728 121.830 119.914 0.313 0.000 2.599 356 V HA 0.245 4.365 4.120 -0.000 0.000 0.300 356 V C 1.227 177.418 176.094 0.161 0.000 1.034 356 V CA 0.546 62.937 62.300 0.151 0.000 1.115 356 V CB 1.232 33.080 31.823 0.041 0.000 0.934 356 V HN 0.961 nan 8.190 nan 0.000 0.485 357 S N 4.208 119.945 115.700 0.061 0.000 2.528 357 S HA 0.370 4.840 4.470 -0.000 0.000 0.277 357 S C 1.226 175.913 174.600 0.144 0.000 1.297 357 S CA -0.205 58.075 58.200 0.134 0.000 1.052 357 S CB 1.170 64.434 63.200 0.106 0.000 0.917 357 S HN 1.025 nan 8.310 nan 0.000 0.492 358 A N 3.472 126.340 122.820 0.082 0.000 2.248 358 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 358 A C 1.724 179.329 177.584 0.036 0.000 1.174 358 A CA 1.000 53.060 52.037 0.039 0.000 0.750 358 A CB -1.224 17.762 19.000 -0.023 0.000 0.780 358 A HN 1.313 nan 8.150 nan 0.000 0.478 359 c N -1.645 116.993 118.600 0.063 0.000 3.642 359 c HA 0.338 4.908 4.570 -0.000 0.000 0.305 359 c C 0.828 174.938 174.090 0.034 0.000 1.492 359 c CA -0.106 56.245 56.329 0.036 0.000 1.809 359 c CB -1.498 41.038 42.510 0.044 0.000 2.639 359 c HN 0.687 nan 8.230 nan 0.000 0.672 360 H N 1.066 120.100 119.070 -0.060 0.000 2.852 360 H HA 0.457 5.013 4.556 -0.000 0.000 0.362 360 H C -0.626 174.690 175.328 -0.020 0.000 1.122 360 H CA 0.241 56.236 56.048 -0.088 0.000 1.419 360 H CB 0.587 30.217 29.762 -0.220 0.000 1.401 360 H HN 0.173 nan 8.280 nan 0.000 0.609 361 V N 5.399 125.244 119.914 -0.114 0.000 2.498 361 V HA 0.225 4.345 4.120 -0.000 0.000 0.279 361 V C 0.391 176.390 176.094 -0.157 0.000 1.048 361 V CA 0.108 62.326 62.300 -0.136 0.000 0.967 361 V CB 0.319 32.090 31.823 -0.086 0.000 0.988 361 V HN 1.090 nan 8.190 nan 0.000 0.473 362 H N 2.404 121.227 119.070 -0.412 0.000 2.950 362 H HA 0.405 4.961 4.556 -0.000 0.000 0.307 362 H C -0.961 174.206 175.328 -0.270 0.000 1.403 362 H CA -0.791 55.037 56.048 -0.367 0.000 1.145 362 H CB 1.148 30.735 29.762 -0.293 0.000 1.844 362 H HN 0.618 nan 8.280 nan 0.000 0.515 363 D N -0.230 119.946 120.400 -0.374 0.000 2.390 363 D HA 0.142 4.782 4.640 -0.000 0.000 0.279 363 D C 1.145 177.247 176.300 -0.331 0.000 1.193 363 D CA 0.226 54.054 54.000 -0.286 0.000 1.112 363 D CB 0.594 41.403 40.800 0.015 0.000 1.182 363 D HN 0.755 nan 8.370 nan 0.000 0.569 364 E N -1.420 118.696 120.200 -0.140 0.000 2.473 364 E HA 0.105 4.455 4.350 -0.000 0.000 0.204 364 E C 1.247 177.693 176.600 -0.257 0.000 0.994 364 E CA -0.198 56.050 56.400 -0.253 0.000 0.945 364 E CB -0.295 29.178 29.700 -0.378 0.000 0.990 364 E HN 0.339 nan 8.360 nan 0.000 0.493 365 F N 1.667 121.617 119.950 -0.000 0.000 2.270 365 F HA 0.262 4.789 4.527 -0.000 0.000 0.295 365 F C 1.497 177.327 175.800 0.049 0.000 1.087 365 F CA 0.493 58.508 58.000 0.026 0.000 1.365 365 F CB 0.113 39.129 39.000 0.025 0.000 1.056 365 F HN -0.196 nan 8.300 nan 0.000 0.506 366 R N -1.033 119.613 120.500 0.244 0.000 2.919 366 R HA 0.649 4.989 4.340 -0.000 0.000 0.260 366 R C -0.749 175.679 176.300 0.214 0.000 1.067 366 R CA -0.603 55.607 56.100 0.182 0.000 1.003 366 R CB 2.008 32.397 30.300 0.147 0.000 1.192 366 R HN -0.102 nan 8.270 nan 0.000 0.488 367 T N -0.747 113.889 114.554 0.137 0.000 2.885 367 T HA 0.528 4.878 4.350 -0.000 0.000 0.322 367 T C -1.209 173.487 174.700 -0.007 0.000 1.387 367 T CA -0.420 61.737 62.100 0.095 0.000 1.041 367 T CB 1.455 70.347 68.868 0.040 0.000 1.287 367 T HN 0.695 nan 8.240 nan 0.000 0.491 368 A N 1.852 124.564 122.820 -0.179 0.000 2.366 368 A HA 0.854 5.174 4.320 -0.000 0.000 0.250 368 A C 0.462 177.904 177.584 -0.237 0.000 1.099 368 A CA 0.180 51.944 52.037 -0.456 0.000 0.794 368 A CB -0.301 17.960 19.000 -1.232 0.000 1.056 368 A HN 1.905 nan 8.150 nan 0.000 0.499 369 A N -0.662 122.128 122.820 -0.049 0.000 2.582 369 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 369 A C -1.370 176.323 177.584 0.182 0.000 1.059 369 A CA -0.332 51.748 52.037 0.072 0.000 0.705 369 A CB 0.980 19.993 19.000 0.023 0.000 1.279 369 A HN 1.447 nan 8.150 nan 0.000 0.404 370 V N 2.001 121.998 119.914 0.138 0.000 2.407 370 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 370 V C -0.327 175.724 176.094 -0.073 0.000 1.018 370 V CA -0.257 62.071 62.300 0.047 0.000 0.842 370 V CB 1.150 33.074 31.823 0.168 0.000 0.996 370 V HN 0.926 nan 8.190 nan 0.000 0.426 371 E N 2.433 122.505 120.200 -0.213 0.000 2.317 371 E HA 0.873 5.223 4.350 -0.000 0.000 0.270 371 E C -0.025 176.148 176.600 -0.711 0.000 0.885 371 E CA -0.677 55.547 56.400 -0.293 0.000 0.760 371 E CB 2.837 32.529 29.700 -0.015 0.000 1.227 371 E HN 0.907 nan 8.360 nan 0.000 0.434 372 G N 1.516 109.693 108.800 -1.037 0.000 2.349 372 G HA2 0.351 4.311 3.960 -0.000 0.000 0.294 372 G HA3 0.351 4.311 3.960 -0.000 0.000 0.294 372 G C -3.014 171.410 174.900 -0.794 0.000 1.380 372 G CA -0.803 43.369 45.100 -1.546 0.000 0.811 372 G HN 0.365 nan 8.290 nan 0.000 0.519 373 P HA 0.721 nan 4.420 nan 0.000 0.282 373 P C -1.428 175.474 177.300 -0.664 0.000 1.259 373 P CA -0.479 62.312 63.100 -0.515 0.000 0.826 373 P CB 1.328 33.039 31.700 0.018 0.000 1.064 374 F N -0.700 119.275 119.950 0.041 0.000 2.540 374 F HA 0.338 4.865 4.527 -0.000 0.000 0.317 374 F C 0.144 175.974 175.800 0.049 0.000 1.104 374 F CA -1.103 56.928 58.000 0.052 0.000 0.913 374 F CB 2.285 41.343 39.000 0.095 0.000 1.170 374 F HN -0.107 nan 8.300 nan 0.000 0.450 375 V N 2.890 122.926 119.914 0.203 0.000 2.220 375 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 375 V C 0.178 176.319 176.094 0.079 0.000 1.078 375 V CA -0.275 62.097 62.300 0.120 0.000 0.872 375 V CB 0.066 31.942 31.823 0.087 0.000 1.121 375 V HN 0.945 nan 8.190 nan 0.000 0.460 376 T N 3.713 118.301 114.554 0.057 0.000 4.953 376 T HA 0.559 4.909 4.350 -0.000 0.000 0.320 376 T C -0.066 174.641 174.700 0.012 0.000 1.042 376 T CA 0.044 62.145 62.100 0.001 0.000 1.089 376 T CB 0.338 69.175 68.868 -0.052 0.000 1.879 376 T HN 0.297 nan 8.240 nan 0.000 0.417 377 L N 0.595 121.819 121.223 0.002 0.000 2.565 377 L HA 0.323 4.663 4.340 -0.000 0.000 0.261 377 L C -1.481 175.396 176.870 0.012 0.000 0.932 377 L CA -0.840 54.006 54.840 0.010 0.000 0.878 377 L CB 2.050 44.111 42.059 0.003 0.000 1.333 377 L HN 0.509 nan 8.230 nan 0.000 0.409 378 D N 2.829 123.242 120.400 0.022 0.000 3.082 378 D HA -0.177 4.463 4.640 -0.000 0.000 0.234 378 D C 0.660 176.979 176.300 0.032 0.000 1.159 378 D CA 0.862 54.878 54.000 0.026 0.000 0.875 378 D CB -0.008 40.803 40.800 0.018 0.000 0.946 378 D HN 0.530 nan 8.370 nan 0.000 0.411 379 M N -0.122 119.504 119.600 0.043 0.000 2.171 379 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 379 M C 2.066 178.405 176.300 0.064 0.000 1.087 379 M CA 1.033 56.365 55.300 0.053 0.000 1.154 379 M CB -0.181 32.458 32.600 0.065 0.000 1.331 379 M HN 0.093 nan 8.290 nan 0.000 0.431 380 E N 1.545 121.784 120.200 0.065 0.000 2.284 380 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 380 E C 0.767 177.408 176.600 0.068 0.000 1.008 380 E CA 1.734 58.176 56.400 0.069 0.000 0.829 380 E CB -0.436 29.300 29.700 0.060 0.000 0.744 380 E HN 0.470 nan 8.360 nan 0.000 0.491 381 D N -1.494 118.941 120.400 0.058 0.000 2.392 381 D HA -0.089 4.551 4.640 -0.000 0.000 0.228 381 D C 1.029 177.371 176.300 0.071 0.000 1.003 381 D CA 0.806 54.840 54.000 0.056 0.000 0.917 381 D CB -0.200 40.624 40.800 0.039 0.000 0.890 381 D HN 0.299 nan 8.370 nan 0.000 0.532 382 c N 0.446 119.096 118.600 0.082 0.000 2.618 382 c HA 0.293 4.863 4.570 -0.000 0.000 0.264 382 c C 1.630 175.803 174.090 0.139 0.000 1.334 382 c CA -0.546 55.843 56.329 0.100 0.000 1.731 382 c CB -1.013 41.560 42.510 0.105 0.000 1.852 382 c HN 0.317 nan 8.230 nan 0.000 0.566 383 G N -0.244 108.638 108.800 0.137 0.000 2.380 383 G HA2 0.374 4.334 3.960 -0.000 0.000 0.262 383 G HA3 0.374 4.334 3.960 -0.000 0.000 0.262 383 G C -0.913 174.118 174.900 0.218 0.000 1.243 383 G CA 0.189 45.388 45.100 0.165 0.000 0.865 383 G HN 0.370 nan 8.290 nan 0.000 0.513 384 Y N 2.721 123.082 120.300 0.102 0.000 2.352 384 Y HA 0.420 4.970 4.550 -0.000 0.000 0.326 384 Y C 0.270 176.219 175.900 0.082 0.000 1.166 384 Y CA -1.299 56.863 58.100 0.103 0.000 1.182 384 Y CB 1.145 39.687 38.460 0.136 0.000 1.216 384 Y HN 0.498 nan 8.280 nan 0.000 0.474 385 N N 0.000 118.311 118.700 -0.648 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.735 53.050 -0.525 0.000 0.885 385 N CB 0.000 38.322 38.487 -0.275 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667