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 3n44_1_F DATA FIRST_RESID 1 DATA SEQUENCE YEHVTVIPNT VGVPYKTLVN RPGYSPMVLE MELLSVTLEP TLSLDYITcE DATA SEQUENCE YKTVIPSPYV KccGTAEcKD KNLPDYScKV FTGVYPFMWG GAYcFcDAEN DATA SEQUENCE TQLSEAHVEK SEScKTEFAS AYRAHTASAS AKLRVLYQGN NITVTAYANG DATA SEQUENCE DHAVTVKDAK FIVGPMSSAW TPFDNKIVVY KGDVYNMDYP PFGAGRPGQF DATA SEQUENCE GDIQSRTPES KDVYANTQLV LQRPAAGTVH VPYSQAPSGF KYWLKERGAS DATA SEQUENCE LQHTAPFGcQ IATNPVRAVN cAVGNMPISI DIPEAAFTRV VDAPSLTDMS DATA SEQUENCE cEVPAcTHSS DFGGVAIIKY AASKKGKcAV HSMTNAVTIR EAEIEVEGNS DATA SEQUENCE QLQISFSTAL ASAEFRVQVc STQVHcAAEc HPPKDHIVNY P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.924 175.900 0.041 0.000 1.272 1 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 1 Y CB 0.000 38.329 38.460 -0.218 0.000 1.050 2 E N 5.096 125.007 120.200 -0.482 0.000 2.105 2 E HA 0.128 4.471 4.350 -0.010 0.000 0.285 2 E C -1.427 174.889 176.600 -0.474 0.000 1.055 2 E CA -0.549 55.634 56.400 -0.361 0.000 0.843 2 E CB 0.452 29.996 29.700 -0.260 0.000 1.067 2 E HN 0.649 nan 8.360 nan 0.000 0.398 3 H N 3.531 122.436 119.070 -0.274 0.000 2.556 3 H HA 0.309 4.859 4.556 -0.010 0.000 0.310 3 H C -1.221 174.055 175.328 -0.087 0.000 1.057 3 H CA -0.533 55.443 56.048 -0.120 0.000 1.264 3 H CB 0.621 30.438 29.762 0.091 0.000 1.404 3 H HN 0.159 nan 8.280 nan 0.000 0.462 4 V N 5.543 125.180 119.914 -0.461 0.000 2.394 4 V HA 0.422 4.536 4.120 -0.010 0.000 0.282 4 V C 0.397 176.235 176.094 -0.426 0.000 1.031 4 V CA -0.432 61.668 62.300 -0.333 0.000 0.881 4 V CB 1.304 33.005 31.823 -0.204 0.000 0.982 4 V HN 0.913 nan 8.190 nan 0.000 0.451 5 T N 3.702 118.101 114.554 -0.260 0.000 2.864 5 T HA 0.733 5.077 4.350 -0.010 0.000 0.299 5 T C -1.580 173.072 174.700 -0.080 0.000 1.166 5 T CA -0.337 61.667 62.100 -0.160 0.000 1.007 5 T CB 1.952 70.769 68.868 -0.085 0.000 1.219 5 T HN 0.367 nan 8.240 nan 0.000 0.506 6 V N 4.367 124.241 119.914 -0.067 0.000 2.577 6 V HA 0.619 4.733 4.120 -0.010 0.000 0.303 6 V C -0.191 175.830 176.094 -0.121 0.000 1.042 6 V CA -0.859 61.396 62.300 -0.075 0.000 0.872 6 V CB 1.185 32.967 31.823 -0.068 0.000 0.998 6 V HN 0.876 nan 8.190 nan 0.000 0.423 7 I N 2.661 123.130 120.570 -0.168 0.000 2.603 7 I HA 0.807 4.971 4.170 -0.010 0.000 0.300 7 I C -2.754 173.162 176.117 -0.335 0.000 1.017 7 I CA -2.763 58.313 61.300 -0.375 0.000 1.098 7 I CB 2.279 40.005 38.000 -0.457 0.000 1.279 7 I HN 0.343 nan 8.210 nan 0.000 0.437 8 P HA 0.103 nan 4.420 nan 0.000 0.271 8 P C -0.788 176.459 177.300 -0.089 0.000 1.218 8 P CA -0.171 62.814 63.100 -0.192 0.000 0.780 8 P CB 0.370 31.997 31.700 -0.120 0.000 0.901 9 N N 1.387 120.065 118.700 -0.036 0.000 3.103 9 N HA 0.063 4.796 4.740 -0.010 0.000 0.305 9 N C -1.039 174.501 175.510 0.050 0.000 1.232 9 N CA 0.289 53.342 53.050 0.004 0.000 1.190 9 N CB -0.801 37.672 38.487 -0.023 0.000 1.461 9 N HN 0.193 nan 8.380 nan 0.000 0.538 10 T N 0.599 115.225 114.554 0.120 0.000 2.881 10 T HA 0.291 4.635 4.350 -0.010 0.000 0.291 10 T C -0.278 174.517 174.700 0.160 0.000 0.990 10 T CA -0.577 61.610 62.100 0.146 0.000 0.976 10 T CB 1.503 70.480 68.868 0.181 0.000 0.970 10 T HN -0.135 nan 8.240 nan 0.000 0.438 11 V N 2.749 122.723 119.914 0.100 0.000 2.546 11 V HA 0.588 4.702 4.120 -0.010 0.000 0.284 11 V C 1.318 177.444 176.094 0.053 0.000 1.050 11 V CA 0.866 63.211 62.300 0.075 0.000 0.981 11 V CB 0.944 32.800 31.823 0.056 0.000 0.990 11 V HN 1.267 nan 8.190 nan 0.000 0.474 12 G N 3.956 112.774 108.800 0.029 0.000 2.141 12 G HA2 -0.171 3.782 3.960 -0.010 0.000 0.242 12 G HA3 -0.171 3.782 3.960 -0.010 0.000 0.242 12 G C -0.168 174.700 174.900 -0.054 0.000 0.982 12 G CA -0.016 45.087 45.100 0.006 0.000 0.662 12 G HN 0.807 nan 8.290 nan 0.000 0.527 13 V N 1.757 121.592 119.914 -0.132 0.000 2.378 13 V HA 0.525 4.639 4.120 -0.010 0.000 0.288 13 V C -2.063 173.683 176.094 -0.579 0.000 1.016 13 V CA -1.842 60.246 62.300 -0.353 0.000 0.840 13 V CB 1.955 33.532 31.823 -0.409 0.000 0.994 13 V HN 0.148 nan 8.190 nan 0.000 0.431 14 P HA 0.372 nan 4.420 nan 0.000 0.287 14 P C -1.346 175.771 177.300 -0.305 0.000 1.294 14 P CA -0.200 62.754 63.100 -0.244 0.000 0.776 14 P CB 0.198 31.866 31.700 -0.055 0.000 0.889 15 Y N 1.714 122.063 120.300 0.081 0.000 2.361 15 Y HA 0.419 4.963 4.550 -0.010 0.000 0.332 15 Y C 1.058 177.027 175.900 0.116 0.000 1.101 15 Y CA -0.461 57.694 58.100 0.091 0.000 1.137 15 Y CB 1.625 40.133 38.460 0.079 0.000 1.207 15 Y HN 0.067 nan 8.280 nan 0.000 0.463 16 K N 1.725 122.298 120.400 0.289 0.000 2.206 16 K HA 0.468 4.782 4.320 -0.010 0.000 0.264 16 K C -0.718 176.062 176.600 0.299 0.000 0.967 16 K CA -0.522 55.922 56.287 0.261 0.000 0.844 16 K CB 2.139 34.778 32.500 0.232 0.000 1.099 16 K HN 0.670 nan 8.250 nan 0.000 0.441 17 T N 2.695 117.399 114.554 0.250 0.000 2.848 17 T HA 0.372 4.716 4.350 -0.010 0.000 0.285 17 T C -1.389 173.327 174.700 0.026 0.000 0.995 17 T CA -0.745 61.482 62.100 0.213 0.000 0.970 17 T CB 0.713 69.761 68.868 0.299 0.000 0.976 17 T HN 0.350 nan 8.240 nan 0.000 0.441 18 L N 6.630 127.773 121.223 -0.134 0.000 2.264 18 L HA 0.647 4.981 4.340 -0.010 0.000 0.289 18 L C -0.764 175.991 176.870 -0.191 0.000 1.044 18 L CA -0.240 54.391 54.840 -0.348 0.000 0.807 18 L CB 1.084 42.707 42.059 -0.727 0.000 1.192 18 L HN 0.450 nan 8.230 nan 0.000 0.425 19 V N 5.159 124.926 119.914 -0.244 0.000 2.304 19 V HA 0.306 4.420 4.120 -0.010 0.000 0.269 19 V C -0.038 176.033 176.094 -0.038 0.000 1.036 19 V CA -0.488 61.685 62.300 -0.212 0.000 0.840 19 V CB 0.662 32.347 31.823 -0.231 0.000 1.036 19 V HN 0.805 nan 8.190 nan 0.000 0.466 20 N N 4.193 122.894 118.700 0.001 0.000 2.936 20 N HA 0.225 4.959 4.740 -0.010 0.000 0.243 20 N C -0.032 175.397 175.510 -0.135 0.000 1.149 20 N CA -0.436 52.596 53.050 -0.031 0.000 0.914 20 N CB 0.470 38.956 38.487 -0.002 0.000 1.179 20 N HN 0.609 nan 8.380 nan 0.000 0.502 21 R N 2.934 123.230 120.500 -0.341 0.000 2.316 21 R HA 0.286 4.619 4.340 -0.010 0.000 0.314 21 R C -2.281 173.888 176.300 -0.218 0.000 1.069 21 R CA -1.485 54.205 56.100 -0.684 0.000 0.959 21 R CB 0.427 29.956 30.300 -1.285 0.000 0.987 21 R HN 0.329 nan 8.270 nan 0.000 0.446 22 P HA 0.033 nan 4.420 nan 0.000 0.263 22 P C 0.229 177.532 177.300 0.005 0.000 1.195 22 P CA 0.818 63.901 63.100 -0.029 0.000 0.762 22 P CB 0.893 32.588 31.700 -0.008 0.000 0.799 23 G N 1.422 110.182 108.800 -0.067 0.000 2.176 23 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.253 23 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.253 23 G C -0.389 174.256 174.900 -0.425 0.000 0.979 23 G CA -0.316 44.651 45.100 -0.222 0.000 0.641 23 G HN 0.472 nan 8.290 nan 0.000 0.530 24 Y N 0.470 120.702 120.300 -0.113 0.000 2.485 24 Y HA 0.698 5.242 4.550 -0.010 0.000 0.345 24 Y C 0.770 176.653 175.900 -0.028 0.000 0.998 24 Y CA -0.357 57.699 58.100 -0.073 0.000 1.059 24 Y CB 2.007 40.387 38.460 -0.133 0.000 1.234 24 Y HN 0.136 nan 8.280 nan 0.000 0.461 25 S N 3.672 119.461 115.700 0.148 0.000 2.552 25 S HA 0.142 4.606 4.470 -0.010 0.000 0.289 25 S C -2.429 172.227 174.600 0.093 0.000 1.304 25 S CA -0.991 57.259 58.200 0.083 0.000 1.063 25 S CB 0.107 63.342 63.200 0.059 0.000 0.848 25 S HN 0.300 nan 8.310 nan 0.000 0.499 26 P HA 0.136 nan 4.420 nan 0.000 0.267 26 P C -0.608 176.687 177.300 -0.009 0.000 1.200 26 P CA 0.055 63.163 63.100 0.013 0.000 0.772 26 P CB 0.366 32.057 31.700 -0.015 0.000 0.855 27 M N 2.369 121.945 119.600 -0.040 0.000 2.326 27 M HA 0.374 4.847 4.480 -0.010 0.000 0.306 27 M C -1.614 174.626 176.300 -0.099 0.000 1.054 27 M CA -0.906 54.339 55.300 -0.092 0.000 0.922 27 M CB 1.648 34.148 32.600 -0.167 0.000 1.632 27 M HN -0.056 nan 8.290 nan 0.000 0.436 28 V N 6.242 126.118 119.914 -0.063 0.000 2.370 28 V HA 0.489 4.603 4.120 -0.010 0.000 0.283 28 V C -0.503 175.599 176.094 0.014 0.000 1.023 28 V CA -0.602 61.690 62.300 -0.013 0.000 0.857 28 V CB 1.477 33.342 31.823 0.069 0.000 0.985 28 V HN 0.780 nan 8.190 nan 0.000 0.443 29 L N 4.159 125.409 121.223 0.045 0.000 2.322 29 L HA 0.591 4.925 4.340 -0.010 0.000 0.281 29 L C 0.042 176.992 176.870 0.133 0.000 1.014 29 L CA -0.326 54.573 54.840 0.098 0.000 0.815 29 L CB 2.056 44.190 42.059 0.125 0.000 1.247 29 L HN 0.652 nan 8.230 nan 0.000 0.421 30 E N 4.104 124.379 120.200 0.126 0.000 2.134 30 E HA 0.510 4.854 4.350 -0.010 0.000 0.278 30 E C -1.273 175.408 176.600 0.136 0.000 0.959 30 E CA -0.557 55.918 56.400 0.125 0.000 0.783 30 E CB 1.151 30.898 29.700 0.080 0.000 1.095 30 E HN 0.498 nan 8.360 nan 0.000 0.399 31 M N 3.582 123.283 119.600 0.168 0.000 2.321 31 M HA 0.357 4.831 4.480 -0.010 0.000 0.315 31 M C -0.721 175.680 176.300 0.169 0.000 1.052 31 M CA -0.508 54.895 55.300 0.172 0.000 0.936 31 M CB 2.178 34.905 32.600 0.212 0.000 1.639 31 M HN 0.395 nan 8.290 nan 0.000 0.433 32 E N 3.387 123.651 120.200 0.106 0.000 2.278 32 E HA 0.426 4.770 4.350 -0.010 0.000 0.272 32 E C -1.753 174.888 176.600 0.068 0.000 0.890 32 E CA -0.544 55.899 56.400 0.070 0.000 0.770 32 E CB 1.962 31.665 29.700 0.006 0.000 1.212 32 E HN 0.693 nan 8.360 nan 0.000 0.415 33 L N 5.985 127.267 121.223 0.099 0.000 2.361 33 L HA 0.154 4.488 4.340 -0.010 0.000 0.278 33 L C 1.195 178.089 176.870 0.040 0.000 1.113 33 L CA 0.016 54.899 54.840 0.071 0.000 0.849 33 L CB 0.594 42.712 42.059 0.099 0.000 1.155 33 L HN 0.689 nan 8.230 nan 0.000 0.452 34 L N 2.258 123.491 121.223 0.017 0.000 2.162 34 L HA 0.071 4.405 4.340 -0.010 0.000 0.205 34 L C 0.691 177.568 176.870 0.011 0.000 1.086 34 L CA 0.478 55.322 54.840 0.008 0.000 0.778 34 L CB -0.028 42.027 42.059 -0.008 0.000 0.928 34 L HN 0.756 nan 8.230 nan 0.000 0.446 35 S N -1.582 114.124 115.700 0.010 0.000 2.542 35 S HA 0.561 5.025 4.470 -0.010 0.000 0.276 35 S C -1.040 173.568 174.600 0.013 0.000 1.148 35 S CA -0.866 57.341 58.200 0.012 0.000 0.886 35 S CB 1.935 65.137 63.200 0.002 0.000 1.109 35 S HN -0.214 nan 8.310 nan 0.000 0.458 36 V N 2.568 122.497 119.914 0.025 0.000 2.376 36 V HA 0.579 4.692 4.120 -0.010 0.000 0.287 36 V C -0.298 175.818 176.094 0.037 0.000 1.015 36 V CA -0.325 61.993 62.300 0.030 0.000 0.834 36 V CB 1.433 33.280 31.823 0.040 0.000 1.001 36 V HN 1.020 nan 8.190 nan 0.000 0.428 37 T N 6.747 121.319 114.554 0.029 0.000 2.771 37 T HA 0.657 5.000 4.350 -0.010 0.000 0.281 37 T C -0.294 174.443 174.700 0.062 0.000 0.982 37 T CA -0.276 61.847 62.100 0.039 0.000 0.978 37 T CB 1.001 69.876 68.868 0.012 0.000 0.930 37 T HN 0.385 nan 8.240 nan 0.000 0.447 38 L N 3.286 124.564 121.223 0.093 0.000 2.337 38 L HA 0.434 4.768 4.340 -0.010 0.000 0.269 38 L C 0.401 177.349 176.870 0.130 0.000 1.018 38 L CA -0.489 54.420 54.840 0.115 0.000 0.876 38 L CB 1.044 43.181 42.059 0.130 0.000 1.236 38 L HN 0.599 nan 8.230 nan 0.000 0.436 39 E N 6.052 126.295 120.200 0.072 0.000 2.046 39 E HA 0.302 4.645 4.350 -0.010 0.000 0.279 39 E C -2.332 174.246 176.600 -0.037 0.000 0.989 39 E CA -1.868 54.536 56.400 0.006 0.000 0.798 39 E CB 1.278 30.982 29.700 0.008 0.000 1.086 39 E HN 0.217 nan 8.360 nan 0.000 0.399 40 P HA 0.056 nan 4.420 nan 0.000 0.275 40 P C -0.681 176.543 177.300 -0.128 0.000 1.228 40 P CA -0.403 62.607 63.100 -0.149 0.000 0.786 40 P CB 0.948 32.455 31.700 -0.323 0.000 0.927 41 T N 3.478 118.014 114.554 -0.031 0.000 2.752 41 T HA 0.290 4.634 4.350 -0.010 0.000 0.295 41 T C 0.380 175.127 174.700 0.079 0.000 0.923 41 T CA -0.018 62.096 62.100 0.024 0.000 1.112 41 T CB -0.373 68.533 68.868 0.063 0.000 0.884 41 T HN 0.187 nan 8.240 nan 0.000 0.525 42 L N 2.599 123.818 121.223 -0.006 0.000 2.322 42 L HA 0.605 4.939 4.340 -0.010 0.000 0.279 42 L C 0.523 177.489 176.870 0.160 0.000 1.036 42 L CA -0.687 54.147 54.840 -0.009 0.000 0.807 42 L CB 1.773 43.617 42.059 -0.358 0.000 1.226 42 L HN 0.504 nan 8.230 nan 0.000 0.433 43 S N 2.828 118.698 115.700 0.282 0.000 2.774 43 S HA 0.395 4.859 4.470 -0.010 0.000 0.297 43 S C -0.783 173.999 174.600 0.302 0.000 1.143 43 S CA -0.582 57.795 58.200 0.294 0.000 1.090 43 S CB 0.910 64.333 63.200 0.371 0.000 1.019 43 S HN 0.419 nan 8.310 nan 0.000 0.482 44 L N 4.961 126.339 121.223 0.258 0.000 2.418 44 L HA 0.334 4.667 4.340 -0.010 0.000 0.274 44 L C 0.749 177.605 176.870 -0.023 0.000 1.135 44 L CA 0.758 55.592 54.840 -0.010 0.000 0.870 44 L CB 0.484 42.493 42.059 -0.084 0.000 1.154 44 L HN 0.607 nan 8.230 nan 0.000 0.462 45 D N 3.493 123.818 120.400 -0.126 0.000 2.146 45 D HA 0.053 4.687 4.640 -0.010 0.000 0.209 45 D C -0.542 175.696 176.300 -0.104 0.000 0.973 45 D CA 1.842 55.844 54.000 0.004 0.000 0.860 45 D CB 0.133 40.972 40.800 0.064 0.000 1.015 45 D HN 0.603 nan 8.370 nan 0.000 0.465 46 Y N -1.207 118.797 120.300 -0.494 0.000 2.750 46 Y HA 0.484 5.028 4.550 -0.010 0.000 0.335 46 Y C -1.458 174.130 175.900 -0.520 0.000 1.252 46 Y CA -1.861 55.824 58.100 -0.691 0.000 1.064 46 Y CB 0.516 38.139 38.460 -1.394 0.000 1.321 46 Y HN -0.142 nan 8.280 nan 0.000 0.451 47 I N -0.573 119.855 120.570 -0.238 0.000 2.693 47 I HA 0.918 5.082 4.170 -0.010 0.000 0.303 47 I C -0.509 175.546 176.117 -0.102 0.000 1.025 47 I CA -0.711 60.468 61.300 -0.201 0.000 1.086 47 I CB 2.161 40.067 38.000 -0.157 0.000 1.268 47 I HN 0.820 nan 8.210 nan 0.000 0.440 48 T N 3.288 117.726 114.554 -0.193 0.000 2.906 48 T HA 0.844 5.188 4.350 -0.010 0.000 0.295 48 T C -0.716 173.672 174.700 -0.520 0.000 1.061 48 T CA -0.171 61.746 62.100 -0.305 0.000 1.000 48 T CB 0.876 69.468 68.868 -0.460 0.000 1.103 48 T HN 1.161 nan 8.240 nan 0.000 0.486 49 c N 1.556 119.795 118.600 -0.601 0.000 3.276 49 c HA 0.724 5.287 4.570 -0.010 0.000 0.370 49 c C -0.347 173.480 174.090 -0.438 0.000 1.624 49 c CA -1.073 54.653 56.329 -1.005 0.000 1.179 49 c CB 0.711 42.935 42.510 -0.477 0.000 1.909 49 c HN 0.942 nan 8.230 nan 0.000 0.434 50 E N 0.683 120.778 120.200 -0.175 0.000 2.316 50 E HA 0.430 4.774 4.350 -0.010 0.000 0.275 50 E C -0.823 175.765 176.600 -0.020 0.000 1.029 50 E CA -0.149 56.266 56.400 0.026 0.000 0.871 50 E CB 0.525 30.277 29.700 0.087 0.000 1.022 50 E HN 0.590 nan 8.360 nan 0.000 0.418 51 Y N 2.357 122.676 120.300 0.032 0.000 2.298 51 Y HA 0.396 4.940 4.550 -0.010 0.000 0.329 51 Y C -0.364 175.539 175.900 0.004 0.000 1.293 51 Y CA -0.992 57.108 58.100 -0.000 0.000 1.388 51 Y CB 0.570 39.025 38.460 -0.009 0.000 1.309 51 Y HN 0.243 nan 8.280 nan 0.000 0.544 52 K N 1.035 121.582 120.400 0.244 0.000 2.413 52 K HA 0.366 4.680 4.320 -0.010 0.000 0.257 52 K C -1.381 175.287 176.600 0.114 0.000 0.946 52 K CA -0.609 55.755 56.287 0.127 0.000 0.823 52 K CB 1.251 33.775 32.500 0.039 0.000 1.109 52 K HN 0.902 nan 8.250 nan 0.000 0.427 53 T N 3.414 118.022 114.554 0.090 0.000 2.875 53 T HA 0.144 4.487 4.350 -0.010 0.000 0.307 53 T C -0.174 174.416 174.700 -0.183 0.000 1.013 53 T CA -0.485 61.569 62.100 -0.076 0.000 0.970 53 T CB 0.451 69.259 68.868 -0.101 0.000 0.986 53 T HN 0.263 nan 8.240 nan 0.000 0.536 54 V N 6.141 125.863 119.914 -0.320 0.000 2.397 54 V HA 0.254 4.367 4.120 -0.010 0.000 0.262 54 V C 0.222 176.154 176.094 -0.271 0.000 1.047 54 V CA -0.203 61.892 62.300 -0.341 0.000 1.003 54 V CB -0.382 31.112 31.823 -0.547 0.000 1.037 54 V HN 0.744 nan 8.190 nan 0.000 0.480 55 I N 8.302 128.782 120.570 -0.150 0.000 2.437 55 I HA 0.400 4.564 4.170 -0.010 0.000 0.279 55 I C -1.614 174.489 176.117 -0.025 0.000 1.028 55 I CA -1.434 59.808 61.300 -0.098 0.000 1.142 55 I CB 1.502 39.428 38.000 -0.124 0.000 1.266 55 I HN 0.493 nan 8.210 nan 0.000 0.461 56 P HA 0.291 nan 4.420 nan 0.000 0.289 56 P C -0.249 177.076 177.300 0.043 0.000 1.299 56 P CA -0.549 62.573 63.100 0.037 0.000 0.766 56 P CB 0.562 32.300 31.700 0.063 0.000 1.226 57 S N 1.623 117.354 115.700 0.051 0.000 2.525 57 S HA 0.160 4.623 4.470 -0.010 0.000 0.285 57 S C -1.846 172.799 174.600 0.075 0.000 1.283 57 S CA -0.451 57.780 58.200 0.053 0.000 1.072 57 S CB -0.756 62.476 63.200 0.053 0.000 0.867 57 S HN 0.384 nan 8.310 nan 0.000 0.492 58 P HA 0.039 nan 4.420 nan 0.000 0.271 58 P C -0.923 176.454 177.300 0.128 0.000 1.216 58 P CA -0.339 62.815 63.100 0.090 0.000 0.771 58 P CB 0.277 32.012 31.700 0.058 0.000 0.864 59 Y N 4.018 124.344 120.300 0.043 0.000 2.613 59 Y HA 0.193 4.737 4.550 -0.010 0.000 0.354 59 Y C -0.368 175.573 175.900 0.069 0.000 1.063 59 Y CA -0.486 57.647 58.100 0.054 0.000 1.384 59 Y CB -0.096 38.395 38.460 0.053 0.000 1.199 59 Y HN 0.044 nan 8.280 nan 0.000 0.517 60 V N 7.471 127.229 119.914 -0.259 0.000 2.372 60 V HA 0.135 4.248 4.120 -0.010 0.000 0.261 60 V C -0.074 175.780 176.094 -0.399 0.000 1.055 60 V CA -0.681 61.490 62.300 -0.216 0.000 0.930 60 V CB 0.471 32.249 31.823 -0.075 0.000 1.031 60 V HN 0.515 nan 8.190 nan 0.000 0.479 61 K N 5.168 125.301 120.400 -0.445 0.000 2.268 61 K HA 0.372 4.686 4.320 -0.010 0.000 0.276 61 K C -0.674 175.855 176.600 -0.119 0.000 1.080 61 K CA -0.152 55.914 56.287 -0.368 0.000 0.910 61 K CB 0.233 32.564 32.500 -0.281 0.000 1.163 61 K HN 0.674 nan 8.250 nan 0.000 0.465 62 c N 3.869 122.418 118.600 -0.085 0.000 2.514 62 c HA 0.229 4.793 4.570 -0.010 0.000 0.392 62 c C 0.344 174.428 174.090 -0.009 0.000 1.294 62 c CA -0.657 55.647 56.329 -0.043 0.000 1.957 62 c CB -0.830 41.622 42.510 -0.097 0.000 2.541 62 c HN 0.953 nan 8.230 nan 0.000 0.569 63 c N 3.478 122.097 118.600 0.033 0.000 4.056 63 c HA 0.154 4.718 4.570 -0.010 0.000 0.302 63 c C 0.912 175.023 174.090 0.034 0.000 1.356 63 c CA 0.914 57.275 56.329 0.053 0.000 2.074 63 c CB -2.754 39.798 42.510 0.071 0.000 1.328 63 c HN 1.498 nan 8.230 nan 0.000 0.684 64 G N -0.797 108.021 108.800 0.031 0.000 2.322 64 G HA2 0.619 4.572 3.960 -0.010 0.000 0.295 64 G HA3 0.619 4.572 3.960 -0.010 0.000 0.295 64 G C -1.100 173.821 174.900 0.036 0.000 1.369 64 G CA 0.185 45.306 45.100 0.034 0.000 0.821 64 G HN 0.388 nan 8.290 nan 0.000 0.536 65 T N 0.793 115.375 114.554 0.048 0.000 2.786 65 T HA 0.705 5.049 4.350 -0.010 0.000 0.283 65 T C 0.431 175.183 174.700 0.085 0.000 0.992 65 T CA 0.352 62.483 62.100 0.052 0.000 0.954 65 T CB 1.359 70.250 68.868 0.039 0.000 0.934 65 T HN 1.246 nan 8.240 nan 0.000 0.440 66 A N 2.878 125.762 122.820 0.107 0.000 2.340 66 A HA 0.609 4.922 4.320 -0.010 0.000 0.268 66 A C 0.121 177.769 177.584 0.106 0.000 1.100 66 A CA -0.575 51.576 52.037 0.190 0.000 0.803 66 A CB 0.494 19.660 19.000 0.276 0.000 1.043 66 A HN 0.817 nan 8.150 nan 0.000 0.488 67 E N 0.988 121.243 120.200 0.091 0.000 2.210 67 E HA 0.414 4.758 4.350 -0.010 0.000 0.266 67 E C -1.342 175.280 176.600 0.038 0.000 0.883 67 E CA -0.600 55.826 56.400 0.044 0.000 0.761 67 E CB 1.357 31.074 29.700 0.029 0.000 1.156 67 E HN 0.726 nan 8.360 nan 0.000 0.412 68 c N 4.122 122.738 118.600 0.026 0.000 2.527 68 c HA 0.330 4.894 4.570 -0.010 0.000 0.396 68 c C -0.059 174.060 174.090 0.049 0.000 1.289 68 c CA -0.374 55.982 56.329 0.044 0.000 2.047 68 c CB -0.411 42.109 42.510 0.017 0.000 2.568 68 c HN 0.613 nan 8.230 nan 0.000 0.573 69 K N 1.449 121.894 120.400 0.075 0.000 2.318 69 K HA 0.545 4.859 4.320 -0.010 0.000 0.249 69 K C -1.244 175.392 176.600 0.060 0.000 0.942 69 K CA -0.532 55.777 56.287 0.036 0.000 0.808 69 K CB 1.384 33.875 32.500 -0.014 0.000 1.189 69 K HN 0.523 nan 8.250 nan 0.000 0.428 70 D N 1.961 122.369 120.400 0.013 0.000 2.346 70 D HA 0.049 4.683 4.640 -0.010 0.000 0.260 70 D C -0.823 175.371 176.300 -0.177 0.000 1.252 70 D CA -0.036 53.962 54.000 -0.004 0.000 0.895 70 D CB 0.632 41.433 40.800 0.001 0.000 1.097 70 D HN 0.254 nan 8.370 nan 0.000 0.489 71 K N 3.256 123.377 120.400 -0.466 0.000 2.182 71 K HA 0.203 4.517 4.320 -0.010 0.000 0.262 71 K C -0.362 175.969 176.600 -0.449 0.000 0.957 71 K CA -0.908 54.982 56.287 -0.662 0.000 0.842 71 K CB 1.397 33.132 32.500 -1.276 0.000 1.099 71 K HN 0.345 nan 8.250 nan 0.000 0.438 72 N N 3.692 122.218 118.700 -0.290 0.000 3.050 72 N HA 0.128 4.862 4.740 -0.010 0.000 0.289 72 N C -1.281 174.114 175.510 -0.190 0.000 1.209 72 N CA 0.100 53.041 53.050 -0.182 0.000 1.154 72 N CB -0.336 38.072 38.487 -0.131 0.000 1.444 72 N HN 0.380 nan 8.380 nan 0.000 0.529 73 L N 1.531 122.643 121.223 -0.184 0.000 2.388 73 L HA 0.605 4.939 4.340 -0.010 0.000 0.264 73 L C -2.191 174.670 176.870 -0.016 0.000 0.998 73 L CA -2.354 52.392 54.840 -0.156 0.000 0.817 73 L CB 2.253 44.123 42.059 -0.316 0.000 1.338 73 L HN 0.201 nan 8.230 nan 0.000 0.414 74 P HA 0.110 nan 4.420 nan 0.000 0.271 74 P C -0.719 176.587 177.300 0.011 0.000 1.226 74 P CA 0.110 63.202 63.100 -0.012 0.000 0.765 74 P CB 0.355 32.036 31.700 -0.031 0.000 0.835 75 D N 0.495 120.872 120.400 -0.039 0.000 2.772 75 D HA -0.250 4.384 4.640 -0.010 0.000 0.233 75 D C -0.395 175.913 176.300 0.013 0.000 1.143 75 D CA 0.729 54.696 54.000 -0.054 0.000 0.700 75 D CB -1.637 39.079 40.800 -0.139 0.000 1.076 75 D HN 0.448 nan 8.370 nan 0.000 0.430 76 Y N 0.886 121.165 120.300 -0.035 0.000 2.650 76 Y HA 0.227 4.770 4.550 -0.010 0.000 0.331 76 Y C 0.116 176.001 175.900 -0.025 0.000 1.165 76 Y CA 0.189 58.282 58.100 -0.012 0.000 1.473 76 Y CB 0.522 38.961 38.460 -0.035 0.000 1.224 76 Y HN -0.124 nan 8.280 nan 0.000 0.533 77 S N 5.731 121.041 115.700 -0.649 0.000 2.502 77 S HA 0.588 5.052 4.470 -0.010 0.000 0.304 77 S C -1.385 172.795 174.600 -0.700 0.000 1.097 77 S CA -0.734 57.157 58.200 -0.514 0.000 1.045 77 S CB 1.354 64.400 63.200 -0.257 0.000 1.019 77 S HN 0.771 nan 8.310 nan 0.000 0.481 78 c N 3.696 122.008 118.600 -0.479 0.000 2.551 78 c HA 0.693 5.256 4.570 -0.010 0.000 0.332 78 c C -1.267 172.694 174.090 -0.215 0.000 1.139 78 c CA -0.522 55.614 56.329 -0.320 0.000 1.328 78 c CB 0.505 42.878 42.510 -0.228 0.000 1.903 78 c HN 0.977 nan 8.230 nan 0.000 0.459 79 K N 4.039 124.295 120.400 -0.240 0.000 2.501 79 K HA 0.672 4.986 4.320 -0.010 0.000 0.252 79 K C -1.554 174.710 176.600 -0.560 0.000 0.934 79 K CA -0.592 55.433 56.287 -0.436 0.000 0.797 79 K CB 2.379 34.522 32.500 -0.596 0.000 1.270 79 K HN 0.427 nan 8.250 nan 0.000 0.431 80 V N 4.099 123.690 119.914 -0.538 0.000 2.357 80 V HA 0.413 4.527 4.120 -0.010 0.000 0.284 80 V C -0.997 174.831 176.094 -0.444 0.000 1.018 80 V CA -0.725 61.361 62.300 -0.357 0.000 0.841 80 V CB 0.364 32.109 31.823 -0.131 0.000 0.991 80 V HN 0.530 nan 8.190 nan 0.000 0.437 81 F N 2.998 122.956 119.950 0.013 0.000 2.410 81 F HA 0.561 5.081 4.527 -0.010 0.000 0.349 81 F C 1.041 176.852 175.800 0.018 0.000 1.117 81 F CA -0.587 57.421 58.000 0.013 0.000 1.104 81 F CB 1.541 40.547 39.000 0.010 0.000 1.122 81 F HN 0.528 nan 8.300 nan 0.000 0.483 82 T N -1.295 113.362 114.554 0.172 0.000 2.902 82 T HA 0.557 4.901 4.350 -0.010 0.000 0.280 82 T C 0.932 175.701 174.700 0.114 0.000 0.992 82 T CA -0.246 61.920 62.100 0.111 0.000 1.015 82 T CB 1.443 70.353 68.868 0.071 0.000 1.044 82 T HN 1.241 nan 8.240 nan 0.000 0.520 83 G N 0.164 109.018 108.800 0.090 0.000 2.198 83 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.260 83 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.260 83 G C 0.015 174.977 174.900 0.104 0.000 1.025 83 G CA 0.024 45.174 45.100 0.083 0.000 0.769 83 G HN 1.027 nan 8.290 nan 0.000 0.507 84 V N 0.076 120.059 119.914 0.116 0.000 2.530 84 V HA 0.472 4.586 4.120 -0.010 0.000 0.282 84 V C 0.100 176.284 176.094 0.151 0.000 1.048 84 V CA -0.124 62.246 62.300 0.117 0.000 0.997 84 V CB 1.365 33.249 31.823 0.102 0.000 0.987 84 V HN 0.343 nan 8.190 nan 0.000 0.477 85 Y N 7.817 128.112 120.300 -0.008 0.000 2.592 85 Y HA 0.456 5.000 4.550 -0.010 0.000 0.354 85 Y C -2.378 173.455 175.900 -0.111 0.000 1.063 85 Y CA -2.389 55.664 58.100 -0.077 0.000 1.205 85 Y CB 1.326 39.737 38.460 -0.081 0.000 1.106 85 Y HN 0.527 nan 8.280 nan 0.000 0.649 86 P HA 0.339 nan 4.420 nan 0.000 0.279 86 P C -1.184 175.917 177.300 -0.331 0.000 1.252 86 P CA -0.014 63.002 63.100 -0.140 0.000 0.811 86 P CB 1.529 33.179 31.700 -0.083 0.000 1.035 87 F N -0.075 119.850 119.950 -0.042 0.000 2.546 87 F HA 0.521 5.042 4.527 -0.010 0.000 0.320 87 F C 0.882 176.684 175.800 0.004 0.000 1.076 87 F CA -0.648 57.340 58.000 -0.021 0.000 0.928 87 F CB 1.964 40.960 39.000 -0.007 0.000 1.189 87 F HN 0.091 nan 8.300 nan 0.000 0.465 88 M N 0.568 120.312 119.600 0.240 0.000 2.758 88 M HA 0.182 4.656 4.480 -0.010 0.000 0.281 88 M C 0.354 176.788 176.300 0.223 0.000 1.082 88 M CA -0.614 54.808 55.300 0.204 0.000 0.866 88 M CB 1.530 34.257 32.600 0.211 0.000 1.662 88 M HN 0.848 nan 8.290 nan 0.000 0.515 89 W N 0.650 122.002 121.300 0.087 0.000 2.355 89 W HA -0.038 4.616 4.660 -0.011 0.000 0.309 89 W C 1.606 178.172 176.519 0.078 0.000 1.206 89 W CA 2.214 59.599 57.345 0.067 0.000 1.284 89 W CB -0.355 29.132 29.460 0.046 0.000 1.145 89 W HN 0.651 nan 8.180 nan 0.000 0.502 90 G N -0.462 108.514 108.800 0.294 0.000 3.181 90 G HA2 0.409 4.363 3.960 -0.010 0.000 0.219 90 G HA3 0.409 4.363 3.960 -0.010 0.000 0.219 90 G C 0.413 175.349 174.900 0.061 0.000 1.182 90 G CA 0.376 45.561 45.100 0.143 0.000 0.791 90 G HN 0.712 nan 8.290 nan 0.000 0.537 91 G N -0.957 107.899 108.800 0.093 0.000 2.337 91 G HA2 0.417 4.370 3.960 -0.010 0.000 0.197 91 G HA3 0.417 4.370 3.960 -0.010 0.000 0.197 91 G C 0.023 175.069 174.900 0.244 0.000 1.238 91 G CA -0.270 44.958 45.100 0.214 0.000 1.119 91 G HN 1.207 nan 8.290 nan 0.000 0.514 92 A N -0.866 121.973 122.820 0.031 0.000 2.488 92 A HA 0.525 4.839 4.320 -0.010 0.000 0.249 92 A C 0.657 178.099 177.584 -0.237 0.000 1.083 92 A CA 1.107 52.860 52.037 -0.473 0.000 0.768 92 A CB 0.284 18.907 19.000 -0.628 0.000 1.017 92 A HN 1.783 nan 8.150 nan 0.000 0.496 93 Y N 1.654 121.719 120.300 -0.392 0.000 2.395 93 Y HA 0.059 4.603 4.550 -0.010 0.000 0.293 93 Y C 0.719 176.494 175.900 -0.208 0.000 1.123 93 Y CA 0.502 58.471 58.100 -0.218 0.000 1.227 93 Y CB 0.138 38.493 38.460 -0.175 0.000 1.012 93 Y HN 0.588 nan 8.280 nan 0.000 0.552 94 c N 0.108 118.513 118.600 -0.326 0.000 2.435 94 c HA 0.215 4.778 4.570 -0.010 0.000 0.333 94 c C 1.416 175.421 174.090 -0.142 0.000 1.202 94 c CA -1.200 54.981 56.329 -0.247 0.000 1.830 94 c CB 0.364 42.769 42.510 -0.175 0.000 2.326 94 c HN 0.560 nan 8.230 nan 0.000 0.507 95 F N 1.417 121.284 119.950 -0.139 0.000 2.128 95 F HA 0.058 4.579 4.527 -0.010 0.000 0.295 95 F C 1.560 177.378 175.800 0.031 0.000 1.100 95 F CA 1.039 59.008 58.000 -0.052 0.000 1.260 95 F CB -0.122 38.847 39.000 -0.052 0.000 1.009 95 F HN 0.519 nan 8.300 nan 0.000 0.476 96 c N 2.487 121.184 118.600 0.161 0.000 2.689 96 c HA 0.024 4.588 4.570 -0.010 0.000 0.409 96 c C 1.631 175.811 174.090 0.150 0.000 1.293 96 c CA -0.555 55.836 56.329 0.103 0.000 2.136 96 c CB 0.377 42.980 42.510 0.155 0.000 2.719 96 c HN 0.522 nan 8.230 nan 0.000 0.644 97 D N 0.908 121.348 120.400 0.066 0.000 2.269 97 D HA 0.031 4.665 4.640 -0.010 0.000 0.220 97 D C 1.555 177.879 176.300 0.040 0.000 0.962 97 D CA 1.126 55.128 54.000 0.004 0.000 0.884 97 D CB 0.081 40.780 40.800 -0.169 0.000 1.023 97 D HN 0.666 nan 8.370 nan 0.000 0.484 98 A N 0.297 123.135 122.820 0.030 0.000 2.469 98 A HA 0.164 4.478 4.320 -0.010 0.000 0.245 98 A C 0.770 178.386 177.584 0.053 0.000 1.221 98 A CA -0.079 51.980 52.037 0.036 0.000 0.946 98 A CB 0.424 19.428 19.000 0.007 0.000 1.049 98 A HN -0.100 nan 8.150 nan 0.000 0.529 99 E N 1.324 121.564 120.200 0.066 0.000 2.499 99 E HA 0.148 4.492 4.350 -0.010 0.000 0.199 99 E C -0.509 176.128 176.600 0.062 0.000 1.016 99 E CA -0.164 56.273 56.400 0.061 0.000 0.933 99 E CB 0.213 29.951 29.700 0.063 0.000 1.050 99 E HN 0.483 nan 8.360 nan 0.000 0.462 100 N N 0.796 119.538 118.700 0.070 0.000 2.456 100 N HA 0.355 5.089 4.740 -0.010 0.000 0.296 100 N C -0.284 175.258 175.510 0.053 0.000 1.102 100 N CA -0.252 52.830 53.050 0.052 0.000 0.924 100 N CB 1.835 40.351 38.487 0.049 0.000 1.186 100 N HN -0.012 nan 8.380 nan 0.000 0.492 101 T N -2.362 112.210 114.554 0.030 0.000 2.907 101 T HA 0.398 4.742 4.350 -0.010 0.000 0.292 101 T C -0.673 174.044 174.700 0.027 0.000 1.043 101 T CA -0.915 61.212 62.100 0.045 0.000 1.003 101 T CB 2.404 71.294 68.868 0.037 0.000 1.084 101 T HN 0.408 nan 8.240 nan 0.000 0.483 102 Q N 1.713 121.568 119.800 0.093 0.000 2.325 102 Q HA 0.543 4.877 4.340 -0.010 0.000 0.270 102 Q C -1.682 174.404 176.000 0.143 0.000 1.020 102 Q CA -0.902 54.964 55.803 0.106 0.000 0.785 102 Q CB 1.905 30.732 28.738 0.149 0.000 1.259 102 Q HN 0.802 nan 8.270 nan 0.000 0.452 103 L N 3.062 124.358 121.223 0.122 0.000 2.257 103 L HA 0.433 4.767 4.340 -0.010 0.000 0.290 103 L C -0.932 176.017 176.870 0.130 0.000 1.044 103 L CA 0.011 54.924 54.840 0.122 0.000 0.810 103 L CB 1.394 43.582 42.059 0.216 0.000 1.193 103 L HN 0.532 nan 8.230 nan 0.000 0.425 104 S N 4.255 120.016 115.700 0.102 0.000 2.462 104 S HA 0.459 4.922 4.470 -0.010 0.000 0.294 104 S C -0.665 173.941 174.600 0.010 0.000 1.144 104 S CA -0.541 57.722 58.200 0.105 0.000 1.088 104 S CB 1.142 64.482 63.200 0.234 0.000 1.009 104 S HN 0.622 nan 8.310 nan 0.000 0.484 105 E N 1.053 121.256 120.200 0.004 0.000 2.248 105 E HA 0.718 5.062 4.350 -0.010 0.000 0.267 105 E C -1.170 175.395 176.600 -0.059 0.000 0.877 105 E CA -0.675 55.701 56.400 -0.040 0.000 0.759 105 E CB 1.957 31.708 29.700 0.084 0.000 1.182 105 E HN 0.676 nan 8.360 nan 0.000 0.418 106 A N 3.189 125.930 122.820 -0.131 0.000 2.589 106 A HA 0.572 4.886 4.320 -0.010 0.000 0.296 106 A C -1.565 175.997 177.584 -0.037 0.000 1.062 106 A CA -0.781 51.178 52.037 -0.130 0.000 0.686 106 A CB 1.426 20.281 19.000 -0.242 0.000 1.282 106 A HN 0.743 nan 8.150 nan 0.000 0.404 107 H N -0.533 118.503 119.070 -0.058 0.000 3.008 107 H HA 0.782 5.332 4.556 -0.010 0.000 0.354 107 H C -2.022 173.275 175.328 -0.052 0.000 1.252 107 H CA -0.912 55.131 56.048 -0.008 0.000 1.117 107 H CB 1.242 31.077 29.762 0.120 0.000 1.857 107 H HN 0.521 nan 8.280 nan 0.000 0.547 108 V N 1.842 121.771 119.914 0.026 0.000 2.483 108 V HA 0.340 4.454 4.120 -0.010 0.000 0.295 108 V C 0.080 176.214 176.094 0.067 0.000 1.035 108 V CA -0.394 61.874 62.300 -0.055 0.000 0.896 108 V CB 1.332 33.051 31.823 -0.173 0.000 0.986 108 V HN 0.943 nan 8.190 nan 0.000 0.447 109 E N 3.090 123.316 120.200 0.044 0.000 2.460 109 E HA 0.558 4.902 4.350 -0.010 0.000 0.277 109 E C -1.301 175.337 176.600 0.062 0.000 1.010 109 E CA -1.248 55.196 56.400 0.074 0.000 0.838 109 E CB 1.752 31.521 29.700 0.116 0.000 1.448 109 E HN 0.374 nan 8.360 nan 0.000 0.462 110 K N 0.823 121.250 120.400 0.045 0.000 2.350 110 K HA 0.196 4.510 4.320 -0.010 0.000 0.279 110 K C -0.043 176.573 176.600 0.025 0.000 1.027 110 K CA -0.161 56.142 56.287 0.026 0.000 0.969 110 K CB 1.403 33.900 32.500 -0.005 0.000 0.954 110 K HN 0.424 nan 8.250 nan 0.000 0.474 111 S N 1.524 117.237 115.700 0.022 0.000 2.624 111 S HA 0.000 4.464 4.470 -0.010 0.000 0.263 111 S C 0.829 175.438 174.600 0.015 0.000 1.287 111 S CA -0.304 57.908 58.200 0.020 0.000 0.990 111 S CB 0.687 63.897 63.200 0.017 0.000 0.950 111 S HN 0.537 nan 8.310 nan 0.000 0.561 112 E N 0.955 121.169 120.200 0.022 0.000 2.204 112 E HA -0.085 4.258 4.350 -0.010 0.000 0.195 112 E C 2.117 178.738 176.600 0.036 0.000 0.990 112 E CA 1.370 57.784 56.400 0.024 0.000 0.821 112 E CB -0.189 29.527 29.700 0.027 0.000 0.750 112 E HN 0.680 nan 8.360 nan 0.000 0.477 113 S N -0.329 115.400 115.700 0.048 0.000 2.423 113 S HA -0.163 4.300 4.470 -0.010 0.000 0.231 113 S C 2.064 176.718 174.600 0.090 0.000 1.014 113 S CA 0.764 59.012 58.200 0.080 0.000 0.965 113 S CB -0.713 62.547 63.200 0.099 0.000 0.785 113 S HN 0.362 nan 8.310 nan 0.000 0.495 114 c N 2.078 120.697 118.600 0.032 0.000 2.403 114 c HA -0.060 4.504 4.570 -0.010 0.000 0.279 114 c C 2.676 176.760 174.090 -0.010 0.000 1.269 114 c CA 1.143 57.466 56.329 -0.010 0.000 1.774 114 c CB -1.157 41.309 42.510 -0.072 0.000 1.993 114 c HN 0.651 nan 8.230 nan 0.000 0.496 115 K N -0.342 120.062 120.400 0.006 0.000 2.228 115 K HA -0.057 4.257 4.320 -0.010 0.000 0.202 115 K C 1.837 178.543 176.600 0.176 0.000 1.051 115 K CA 1.475 57.756 56.287 -0.011 0.000 0.960 115 K CB -0.075 32.424 32.500 -0.002 0.000 0.743 115 K HN 0.528 nan 8.250 nan 0.000 0.458 116 T N 0.059 114.758 114.554 0.243 0.000 3.111 116 T HA 0.071 4.414 4.350 -0.010 0.000 0.236 116 T C 0.198 175.089 174.700 0.319 0.000 0.984 116 T CA 0.247 62.505 62.100 0.263 0.000 1.195 116 T CB 0.310 69.270 68.868 0.155 0.000 0.929 116 T HN -0.052 nan 8.240 nan 0.000 0.431 117 E N 2.094 122.484 120.200 0.316 0.000 2.014 117 E HA 0.472 4.816 4.350 -0.010 0.000 0.275 117 E C -1.174 175.636 176.600 0.350 0.000 0.997 117 E CA -0.321 56.307 56.400 0.381 0.000 0.804 117 E CB 0.365 30.312 29.700 0.412 0.000 1.090 117 E HN 0.518 nan 8.360 nan 0.000 0.401 118 F N -0.182 119.901 119.950 0.222 0.000 2.678 118 F HA 0.761 5.283 4.527 -0.009 0.000 0.308 118 F C -1.478 174.516 175.800 0.324 0.000 1.118 118 F CA -1.370 56.597 58.000 -0.055 0.000 0.959 118 F CB 1.042 39.968 39.000 -0.124 0.000 1.305 118 F HN 0.172 nan 8.300 nan 0.000 0.443 119 A N 1.630 124.642 122.820 0.319 0.000 2.331 119 A HA 0.767 5.081 4.320 -0.010 0.000 0.320 119 A C -1.031 176.632 177.584 0.131 0.000 1.138 119 A CA -0.749 51.502 52.037 0.357 0.000 0.790 119 A CB 1.067 20.325 19.000 0.429 0.000 1.206 119 A HN 0.763 nan 8.150 nan 0.000 0.470 120 S N 1.204 116.941 115.700 0.063 0.000 2.442 120 S HA 0.599 5.063 4.470 -0.010 0.000 0.297 120 S C 0.099 174.420 174.600 -0.465 0.000 1.131 120 S CA -0.267 57.792 58.200 -0.234 0.000 1.092 120 S CB 1.456 64.507 63.200 -0.249 0.000 0.998 120 S HN 1.201 nan 8.310 nan 0.000 0.478 121 A N 3.730 126.046 122.820 -0.840 0.000 2.294 121 A HA 0.635 4.949 4.320 -0.010 0.000 0.316 121 A C -1.077 176.006 177.584 -0.836 0.000 1.359 121 A CA -0.376 50.981 52.037 -1.133 0.000 0.956 121 A CB -0.196 17.496 19.000 -2.179 0.000 1.155 121 A HN 0.740 nan 8.150 nan 0.000 0.544 122 Y N 1.409 121.564 120.300 -0.242 0.000 2.457 122 Y HA 0.568 5.112 4.550 -0.011 0.000 0.333 122 Y C 0.685 176.629 175.900 0.074 0.000 1.119 122 Y CA -0.731 57.333 58.100 -0.059 0.000 1.143 122 Y CB 1.294 39.719 38.460 -0.057 0.000 1.230 122 Y HN 0.500 nan 8.280 nan 0.000 0.469 123 R N 1.700 122.332 120.500 0.219 0.000 2.294 123 R HA 0.654 4.988 4.340 -0.010 0.000 0.319 123 R C -0.816 175.378 176.300 -0.176 0.000 0.984 123 R CA -0.828 55.288 56.100 0.026 0.000 0.861 123 R CB 1.242 31.548 30.300 0.010 0.000 1.104 123 R HN 0.765 nan 8.270 nan 0.000 0.451 124 A N 4.595 127.266 122.820 -0.248 0.000 2.276 124 A HA 0.511 4.825 4.320 -0.010 0.000 0.316 124 A C -0.271 177.073 177.584 -0.399 0.000 1.229 124 A CA -0.521 51.357 52.037 -0.265 0.000 0.851 124 A CB 0.549 19.458 19.000 -0.152 0.000 1.165 124 A HN 0.731 nan 8.150 nan 0.000 0.513 125 H N 0.698 119.753 119.070 -0.024 0.000 3.424 125 H HA 0.359 4.909 4.556 -0.010 0.000 0.249 125 H C -0.021 175.296 175.328 -0.018 0.000 1.664 125 H CA -0.471 55.570 56.048 -0.012 0.000 1.629 125 H CB 0.057 29.814 29.762 -0.009 0.000 1.444 125 H HN 0.557 nan 8.280 nan 0.000 0.927 126 T N 1.680 116.316 114.554 0.138 0.000 2.793 126 T HA 0.268 4.612 4.350 -0.010 0.000 0.289 126 T C 0.433 175.159 174.700 0.044 0.000 0.956 126 T CA -0.360 61.778 62.100 0.063 0.000 1.177 126 T CB -0.209 68.686 68.868 0.045 0.000 0.897 126 T HN 0.539 nan 8.240 nan 0.000 0.533 127 A N 3.677 126.518 122.820 0.035 0.000 2.388 127 A HA 0.497 4.811 4.320 -0.010 0.000 0.257 127 A C 0.753 178.363 177.584 0.044 0.000 1.095 127 A CA -0.536 51.521 52.037 0.034 0.000 0.791 127 A CB 0.419 19.450 19.000 0.052 0.000 1.029 127 A HN 0.680 nan 8.150 nan 0.000 0.489 128 S N 0.983 116.715 115.700 0.054 0.000 2.422 128 S HA 0.560 5.024 4.470 -0.010 0.000 0.298 128 S C 0.085 174.764 174.600 0.132 0.000 1.118 128 S CA -0.085 58.169 58.200 0.090 0.000 1.083 128 S CB 0.158 63.419 63.200 0.101 0.000 0.971 128 S HN 1.369 nan 8.310 nan 0.000 0.478 129 A N 4.167 127.073 122.820 0.143 0.000 2.301 129 A HA 0.737 5.051 4.320 -0.010 0.000 0.298 129 A C 0.130 177.810 177.584 0.159 0.000 1.185 129 A CA -0.542 51.572 52.037 0.128 0.000 0.830 129 A CB 0.528 19.587 19.000 0.099 0.000 1.112 129 A HN 1.131 nan 8.150 nan 0.000 0.508 130 S N 0.500 116.242 115.700 0.069 0.000 2.564 130 S HA 0.894 5.357 4.470 -0.010 0.000 0.274 130 S C -0.633 173.953 174.600 -0.023 0.000 1.124 130 S CA -0.117 58.066 58.200 -0.028 0.000 0.869 130 S CB 1.765 64.840 63.200 -0.208 0.000 1.105 130 S HN 2.161 nan 8.310 nan 0.000 0.472 131 A N 1.273 124.071 122.820 -0.037 0.000 2.515 131 A HA 0.809 5.123 4.320 -0.010 0.000 0.298 131 A C -1.080 176.477 177.584 -0.045 0.000 1.059 131 A CA -0.843 51.181 52.037 -0.021 0.000 0.698 131 A CB 1.699 20.704 19.000 0.007 0.000 1.289 131 A HN 0.852 nan 8.150 nan 0.000 0.404 132 K N 1.643 122.021 120.400 -0.038 0.000 2.339 132 K HA 0.604 4.918 4.320 -0.010 0.000 0.264 132 K C -1.867 174.707 176.600 -0.042 0.000 0.986 132 K CA -0.483 55.773 56.287 -0.051 0.000 0.866 132 K CB 0.962 33.436 32.500 -0.043 0.000 1.103 132 K HN 0.595 nan 8.250 nan 0.000 0.441 133 L N 4.202 125.380 121.223 -0.074 0.000 2.362 133 L HA 0.459 4.792 4.340 -0.010 0.000 0.275 133 L C -0.810 176.001 176.870 -0.098 0.000 0.998 133 L CA -0.478 54.322 54.840 -0.066 0.000 0.820 133 L CB 1.552 43.570 42.059 -0.068 0.000 1.270 133 L HN 0.583 nan 8.230 nan 0.000 0.415 134 R N 4.357 124.829 120.500 -0.047 0.000 2.229 134 R HA 0.690 5.023 4.340 -0.010 0.000 0.328 134 R C -1.762 174.530 176.300 -0.015 0.000 1.009 134 R CA -0.475 55.601 56.100 -0.041 0.000 0.864 134 R CB 1.003 31.294 30.300 -0.015 0.000 1.085 134 R HN 0.554 nan 8.270 nan 0.000 0.453 135 V N 6.520 126.420 119.914 -0.024 0.000 2.487 135 V HA 0.271 4.385 4.120 -0.010 0.000 0.298 135 V C -0.070 176.083 176.094 0.098 0.000 1.028 135 V CA -0.857 61.476 62.300 0.056 0.000 0.860 135 V CB 1.698 33.566 31.823 0.076 0.000 0.991 135 V HN 0.736 nan 8.190 nan 0.000 0.427 136 L N 5.664 126.954 121.223 0.112 0.000 2.375 136 L HA 0.391 4.725 4.340 -0.010 0.000 0.276 136 L C -1.013 175.948 176.870 0.152 0.000 1.162 136 L CA -0.237 54.661 54.840 0.097 0.000 0.991 136 L CB -0.181 41.910 42.059 0.054 0.000 1.315 136 L HN 0.739 nan 8.230 nan 0.000 0.431 137 Y N 3.906 124.223 120.300 0.028 0.000 2.328 137 Y HA 0.249 4.793 4.550 -0.010 0.000 0.337 137 Y C 0.401 176.298 175.900 -0.005 0.000 0.966 137 Y CA -0.805 57.310 58.100 0.025 0.000 1.136 137 Y CB 0.767 39.277 38.460 0.083 0.000 1.170 137 Y HN 0.614 nan 8.280 nan 0.000 0.470 138 Q N 4.513 124.027 119.800 -0.476 0.000 2.468 138 Q HA -0.240 4.093 4.340 -0.010 0.000 0.289 138 Q C 0.962 176.855 176.000 -0.179 0.000 1.299 138 Q CA 1.027 56.586 55.803 -0.407 0.000 0.838 138 Q CB -1.659 26.753 28.738 -0.543 0.000 1.195 138 Q HN 1.359 nan 8.270 nan 0.000 0.456 139 G N -0.639 108.094 108.800 -0.113 0.000 2.148 139 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.254 139 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.254 139 G C -0.172 174.709 174.900 -0.032 0.000 0.981 139 G CA 0.299 45.361 45.100 -0.063 0.000 0.670 139 G HN 0.419 nan 8.290 nan 0.000 0.528 140 N N 0.003 118.697 118.700 -0.010 0.000 2.229 140 N HA 0.289 5.023 4.740 -0.010 0.000 0.298 140 N C -1.252 174.285 175.510 0.046 0.000 1.114 140 N CA -0.785 52.275 53.050 0.017 0.000 0.776 140 N CB 1.159 39.660 38.487 0.023 0.000 1.501 140 N HN 0.049 nan 8.380 nan 0.000 0.474 141 N N 1.746 120.464 118.700 0.029 0.000 2.422 141 N HA 0.333 5.067 4.740 -0.010 0.000 0.264 141 N C -0.234 175.288 175.510 0.020 0.000 1.063 141 N CA -0.120 52.946 53.050 0.026 0.000 0.959 141 N CB 1.023 39.515 38.487 0.007 0.000 1.087 141 N HN 0.501 nan 8.380 nan 0.000 0.483 142 I N -1.354 119.224 120.570 0.014 0.000 2.493 142 I HA 0.508 4.672 4.170 -0.010 0.000 0.298 142 I C -0.180 175.879 176.117 -0.096 0.000 0.998 142 I CA -0.704 60.580 61.300 -0.028 0.000 1.137 142 I CB 1.929 39.924 38.000 -0.009 0.000 1.310 142 I HN 0.049 nan 8.210 nan 0.000 0.445 143 T N 5.230 119.721 114.554 -0.105 0.000 2.749 143 T HA 0.510 4.854 4.350 -0.010 0.000 0.287 143 T C -0.210 174.377 174.700 -0.188 0.000 0.970 143 T CA -0.438 61.587 62.100 -0.126 0.000 0.980 143 T CB 1.346 70.168 68.868 -0.077 0.000 0.924 143 T HN 0.421 nan 8.240 nan 0.000 0.456 144 V N 4.347 124.107 119.914 -0.256 0.000 2.378 144 V HA 0.425 4.538 4.120 -0.010 0.000 0.288 144 V C 0.130 176.113 176.094 -0.186 0.000 1.016 144 V CA -0.750 61.365 62.300 -0.309 0.000 0.840 144 V CB 1.571 33.019 31.823 -0.627 0.000 0.994 144 V HN 0.958 nan 8.190 nan 0.000 0.431 145 T N 4.550 119.027 114.554 -0.129 0.000 2.772 145 T HA 0.815 5.158 4.350 -0.010 0.000 0.288 145 T C -0.056 174.609 174.700 -0.060 0.000 0.994 145 T CA -0.270 61.774 62.100 -0.093 0.000 0.951 145 T CB 1.468 70.287 68.868 -0.082 0.000 0.933 145 T HN 0.965 nan 8.240 nan 0.000 0.447 146 A N 2.770 125.563 122.820 -0.046 0.000 2.606 146 A HA 0.731 5.045 4.320 -0.010 0.000 0.293 146 A C -1.714 175.909 177.584 0.066 0.000 1.082 146 A CA -0.953 51.141 52.037 0.094 0.000 0.685 146 A CB 0.951 19.971 19.000 0.033 0.000 1.284 146 A HN 0.697 nan 8.150 nan 0.000 0.408 147 Y N 0.574 121.052 120.300 0.297 0.000 2.442 147 Y HA 0.359 4.903 4.550 -0.010 0.000 0.330 147 Y C 1.309 177.276 175.900 0.111 0.000 1.129 147 Y CA 0.910 59.087 58.100 0.129 0.000 1.365 147 Y CB 1.112 39.602 38.460 0.050 0.000 1.233 147 Y HN 0.749 nan 8.280 nan 0.000 0.529 148 A N 3.012 125.954 122.820 0.203 0.000 2.916 148 A HA 0.032 4.346 4.320 -0.010 0.000 0.254 148 A C 0.852 178.506 177.584 0.118 0.000 1.544 148 A CA -0.135 51.980 52.037 0.130 0.000 1.224 148 A CB -1.290 17.762 19.000 0.086 0.000 1.012 148 A HN 0.864 nan 8.150 nan 0.000 0.636 149 N N -0.614 118.169 118.700 0.138 0.000 2.282 149 N HA 0.216 4.950 4.740 -0.010 0.000 0.185 149 N C 1.014 176.564 175.510 0.067 0.000 1.099 149 N CA 0.708 53.811 53.050 0.088 0.000 0.878 149 N CB -0.167 38.361 38.487 0.068 0.000 0.993 149 N HN 0.704 nan 8.380 nan 0.000 0.481 150 G N 0.083 108.931 108.800 0.079 0.000 2.160 150 G HA2 -0.303 3.650 3.960 -0.010 0.000 0.244 150 G HA3 -0.303 3.650 3.960 -0.010 0.000 0.244 150 G C 0.103 175.033 174.900 0.051 0.000 1.022 150 G CA 0.625 45.757 45.100 0.053 0.000 0.741 150 G HN 0.558 nan 8.290 nan 0.000 0.508 151 D N -1.859 118.589 120.400 0.080 0.000 2.272 151 D HA 0.098 4.732 4.640 -0.010 0.000 0.308 151 D C 0.760 177.134 176.300 0.123 0.000 1.104 151 D CA -0.030 54.015 54.000 0.075 0.000 0.939 151 D CB 0.214 41.046 40.800 0.053 0.000 1.733 151 D HN 0.337 nan 8.370 nan 0.000 0.517 152 H N 1.152 120.259 119.070 0.063 0.000 3.082 152 H HA 0.538 5.088 4.556 -0.010 0.000 0.275 152 H C -0.802 174.580 175.328 0.088 0.000 1.032 152 H CA -0.001 56.103 56.048 0.093 0.000 1.477 152 H CB 0.216 30.088 29.762 0.184 0.000 1.520 152 H HN 0.093 nan 8.280 nan 0.000 0.521 153 A N 5.546 128.286 122.820 -0.134 0.000 2.274 153 A HA 0.542 4.856 4.320 -0.010 0.000 0.309 153 A C -0.807 176.629 177.584 -0.246 0.000 1.226 153 A CA -0.707 51.241 52.037 -0.149 0.000 0.853 153 A CB 0.631 19.606 19.000 -0.042 0.000 1.146 153 A HN 0.532 nan 8.150 nan 0.000 0.518 154 V N 2.828 122.632 119.914 -0.183 0.000 2.448 154 V HA 0.428 4.542 4.120 -0.010 0.000 0.295 154 V C 0.054 176.173 176.094 0.041 0.000 1.025 154 V CA -0.341 61.891 62.300 -0.113 0.000 0.859 154 V CB 1.826 33.555 31.823 -0.157 0.000 0.988 154 V HN 0.894 nan 8.190 nan 0.000 0.431 155 T N 4.842 119.415 114.554 0.032 0.000 2.753 155 T HA 0.550 4.894 4.350 -0.010 0.000 0.297 155 T C -0.334 174.403 174.700 0.061 0.000 0.981 155 T CA -0.304 61.832 62.100 0.060 0.000 0.956 155 T CB 1.043 69.924 68.868 0.022 0.000 0.936 155 T HN 0.357 nan 8.240 nan 0.000 0.463 156 V N 4.496 124.475 119.914 0.110 0.000 2.444 156 V HA 0.458 4.571 4.120 -0.010 0.000 0.294 156 V C 0.195 176.326 176.094 0.061 0.000 1.022 156 V CA -1.253 61.083 62.300 0.061 0.000 0.850 156 V CB 1.373 33.189 31.823 -0.012 0.000 0.992 156 V HN 0.839 nan 8.190 nan 0.000 0.426 157 K N 2.964 123.401 120.400 0.063 0.000 3.096 157 K HA -0.232 4.081 4.320 -0.010 0.000 0.266 157 K C 0.448 177.099 176.600 0.086 0.000 1.043 157 K CA 1.118 57.468 56.287 0.105 0.000 0.758 157 K CB -1.479 31.152 32.500 0.219 0.000 1.260 157 K HN 1.039 nan 8.250 nan 0.000 0.481 158 D N -3.361 117.065 120.400 0.043 0.000 2.978 158 D HA -0.232 4.402 4.640 -0.010 0.000 0.205 158 D C -0.324 175.958 176.300 -0.031 0.000 1.093 158 D CA 1.589 55.602 54.000 0.023 0.000 1.006 158 D CB -0.549 40.279 40.800 0.047 0.000 1.116 158 D HN 0.610 nan 8.370 nan 0.000 0.419 159 A N 0.655 123.411 122.820 -0.107 0.000 2.260 159 A HA 0.492 4.805 4.320 -0.010 0.000 0.308 159 A C 0.204 177.644 177.584 -0.240 0.000 1.254 159 A CA -0.360 51.508 52.037 -0.281 0.000 0.874 159 A CB 0.833 19.462 19.000 -0.618 0.000 1.153 159 A HN 0.167 nan 8.150 nan 0.000 0.527 160 K N 2.639 122.886 120.400 -0.256 0.000 2.316 160 K HA 0.407 4.721 4.320 -0.010 0.000 0.289 160 K C -1.578 174.854 176.600 -0.280 0.000 1.070 160 K CA 0.108 56.299 56.287 -0.160 0.000 0.928 160 K CB 0.220 32.656 32.500 -0.106 0.000 1.039 160 K HN 0.575 nan 8.250 nan 0.000 0.480 161 F N 5.269 125.160 119.950 -0.099 0.000 2.411 161 F HA 0.409 4.930 4.527 -0.010 0.000 0.352 161 F C 0.135 175.883 175.800 -0.087 0.000 1.123 161 F CA -0.712 57.235 58.000 -0.088 0.000 1.044 161 F CB 1.058 40.001 39.000 -0.095 0.000 1.135 161 F HN 0.256 nan 8.300 nan 0.000 0.461 162 I N 4.565 125.188 120.570 0.087 0.000 2.411 162 I HA 0.329 4.493 4.170 -0.010 0.000 0.284 162 I C -0.963 175.196 176.117 0.070 0.000 1.012 162 I CA -0.713 60.617 61.300 0.049 0.000 1.119 162 I CB 1.537 39.543 38.000 0.010 0.000 1.261 162 I HN 0.200 nan 8.210 nan 0.000 0.448 163 V N 6.156 126.117 119.914 0.079 0.000 2.427 163 V HA 0.840 4.954 4.120 -0.010 0.000 0.286 163 V C 0.731 176.867 176.094 0.069 0.000 1.034 163 V CA 0.265 62.610 62.300 0.075 0.000 0.893 163 V CB 0.903 32.768 31.823 0.071 0.000 0.982 163 V HN 1.061 nan 8.190 nan 0.000 0.452 164 G N 6.874 115.703 108.800 0.048 0.000 2.615 164 G HA2 -0.097 3.857 3.960 -0.010 0.000 0.218 164 G HA3 -0.097 3.857 3.960 -0.010 0.000 0.218 164 G C -2.963 171.953 174.900 0.027 0.000 1.339 164 G CA -0.474 44.650 45.100 0.040 0.000 0.884 164 G HN 0.689 nan 8.290 nan 0.000 0.559 165 P HA 0.367 nan 4.420 nan 0.000 0.275 165 P C 0.345 177.658 177.300 0.022 0.000 1.227 165 P CA -0.273 62.845 63.100 0.030 0.000 0.781 165 P CB 0.564 32.279 31.700 0.025 0.000 0.906 166 M N 2.269 121.886 119.600 0.029 0.000 2.248 166 M HA -0.059 4.415 4.480 -0.010 0.000 0.343 166 M C 1.791 178.097 176.300 0.010 0.000 1.243 166 M CA 0.740 56.052 55.300 0.020 0.000 1.025 166 M CB -0.247 32.373 32.600 0.032 0.000 1.759 166 M HN 0.503 nan 8.290 nan 0.000 0.452 167 S N 1.311 117.007 115.700 -0.006 0.000 2.402 167 S HA -0.039 4.425 4.470 -0.010 0.000 0.229 167 S C 0.956 175.551 174.600 -0.007 0.000 1.021 167 S CA 0.547 58.740 58.200 -0.012 0.000 0.974 167 S CB 0.081 63.263 63.200 -0.029 0.000 0.800 167 S HN 0.683 nan 8.310 nan 0.000 0.484 168 S N -0.046 115.649 115.700 -0.007 0.000 2.473 168 S HA 0.730 5.194 4.470 -0.010 0.000 0.307 168 S C 0.181 174.817 174.600 0.060 0.000 1.094 168 S CA -0.321 57.886 58.200 0.013 0.000 1.070 168 S CB 1.516 64.688 63.200 -0.046 0.000 1.019 168 S HN 0.498 nan 8.310 nan 0.000 0.480 169 A N 4.212 127.084 122.820 0.088 0.000 2.379 169 A HA 0.251 4.565 4.320 -0.010 0.000 0.236 169 A C 0.091 177.746 177.584 0.119 0.000 1.272 169 A CA -0.630 51.460 52.037 0.087 0.000 0.886 169 A CB -0.343 18.694 19.000 0.063 0.000 0.962 169 A HN 0.844 nan 8.150 nan 0.000 0.504 170 W N 2.072 123.353 121.300 -0.031 0.000 2.210 170 W HA 0.394 5.048 4.660 -0.011 0.000 0.330 170 W C 0.216 176.730 176.519 -0.007 0.000 1.334 170 W CA 1.426 58.758 57.345 -0.021 0.000 1.227 170 W CB 0.683 30.103 29.460 -0.068 0.000 1.178 170 W HN 0.228 nan 8.180 nan 0.000 0.560 171 T N 3.862 117.894 114.554 -0.871 0.000 2.912 171 T HA 0.370 4.714 4.350 -0.010 0.000 0.299 171 T C -1.968 171.815 174.700 -1.528 0.000 1.052 171 T CA -1.685 59.905 62.100 -0.850 0.000 0.996 171 T CB 2.100 70.821 68.868 -0.246 0.000 1.070 171 T HN 0.367 nan 8.240 nan 0.000 0.465 172 P HA 0.141 nan 4.420 nan 0.000 0.237 172 P C -0.226 176.679 177.300 -0.658 0.000 1.178 172 P CA 0.069 62.589 63.100 -0.967 0.000 0.766 172 P CB -0.166 31.159 31.700 -0.625 0.000 0.876 173 F N 0.829 120.606 119.950 -0.289 0.000 2.384 173 F HA 0.281 4.802 4.527 -0.010 0.000 0.338 173 F C 1.201 176.907 175.800 -0.156 0.000 1.103 173 F CA -0.581 57.322 58.000 -0.162 0.000 1.157 173 F CB 0.146 39.072 39.000 -0.125 0.000 1.167 173 F HN -0.259 nan 8.300 nan 0.000 0.529 174 D N 0.676 121.131 120.400 0.091 0.000 2.478 174 D HA 0.124 4.758 4.640 -0.010 0.000 0.269 174 D C 0.957 177.267 176.300 0.017 0.000 1.232 174 D CA -0.306 53.710 54.000 0.027 0.000 1.059 174 D CB 0.480 41.297 40.800 0.028 0.000 1.104 174 D HN 0.380 nan 8.370 nan 0.000 0.566 175 N N -0.006 118.682 118.700 -0.021 0.000 2.381 175 N HA -0.085 4.648 4.740 -0.010 0.000 0.182 175 N C -0.166 175.309 175.510 -0.058 0.000 1.025 175 N CA 1.041 54.055 53.050 -0.060 0.000 0.888 175 N CB 0.364 38.814 38.487 -0.062 0.000 0.965 175 N HN 0.232 nan 8.380 nan 0.000 0.438 176 K N 0.717 121.102 120.400 -0.026 0.000 2.463 176 K HA 0.459 4.772 4.320 -0.010 0.000 0.255 176 K C -0.584 176.112 176.600 0.160 0.000 0.942 176 K CA -0.456 55.840 56.287 0.015 0.000 0.814 176 K CB 2.185 34.513 32.500 -0.286 0.000 1.122 176 K HN 0.026 nan 8.250 nan 0.000 0.425 177 I N -1.212 119.535 120.570 0.295 0.000 2.785 177 I HA 0.651 4.815 4.170 -0.010 0.000 0.302 177 I C -0.966 175.312 176.117 0.267 0.000 1.069 177 I CA -1.196 60.267 61.300 0.272 0.000 1.045 177 I CB 2.075 40.199 38.000 0.206 0.000 1.236 177 I HN 0.132 nan 8.210 nan 0.000 0.429 178 V N 4.961 125.015 119.914 0.234 0.000 2.444 178 V HA 0.476 4.590 4.120 -0.010 0.000 0.294 178 V C -0.343 175.953 176.094 0.336 0.000 1.022 178 V CA -0.578 61.806 62.300 0.140 0.000 0.850 178 V CB 1.860 33.611 31.823 -0.120 0.000 0.992 178 V HN 0.587 nan 8.190 nan 0.000 0.426 179 V N 5.621 125.725 119.914 0.316 0.000 2.384 179 V HA 0.436 4.550 4.120 -0.010 0.000 0.287 179 V C -1.082 175.244 176.094 0.387 0.000 1.020 179 V CA -0.737 61.782 62.300 0.365 0.000 0.850 179 V CB 1.519 33.545 31.823 0.338 0.000 0.987 179 V HN 0.789 nan 8.190 nan 0.000 0.436 180 Y N 5.741 126.243 120.300 0.338 0.000 2.363 180 Y HA 0.533 5.077 4.550 -0.011 0.000 0.325 180 Y C 0.550 176.547 175.900 0.163 0.000 0.984 180 Y CA -0.907 57.364 58.100 0.285 0.000 1.248 180 Y CB 0.579 39.361 38.460 0.537 0.000 1.116 180 Y HN 0.795 nan 8.280 nan 0.000 0.470 181 K N 2.384 122.519 120.400 -0.441 0.000 2.081 181 K HA -0.295 4.019 4.320 -0.010 0.000 0.150 181 K C 1.102 177.621 176.600 -0.134 0.000 0.905 181 K CA 1.823 57.882 56.287 -0.380 0.000 0.333 181 K CB -1.571 30.591 32.500 -0.563 0.000 0.733 181 K HN 0.812 nan 8.250 nan 0.000 0.766 182 G N 1.430 110.177 108.800 -0.088 0.000 3.042 182 G HA2 0.056 4.010 3.960 -0.010 0.000 0.212 182 G HA3 0.056 4.010 3.960 -0.010 0.000 0.212 182 G C -0.312 174.601 174.900 0.021 0.000 1.166 182 G CA 0.171 45.258 45.100 -0.021 0.000 0.767 182 G HN 0.341 nan 8.290 nan 0.000 0.546 183 D N 0.415 120.862 120.400 0.078 0.000 2.192 183 D HA 0.467 5.101 4.640 -0.010 0.000 0.246 183 D C -0.700 175.677 176.300 0.128 0.000 1.042 183 D CA -0.096 53.953 54.000 0.081 0.000 0.847 183 D CB 2.829 43.737 40.800 0.181 0.000 1.186 183 D HN -0.163 nan 8.370 nan 0.000 0.461 184 V N 2.681 122.575 119.914 -0.032 0.000 2.604 184 V HA 0.394 4.508 4.120 -0.010 0.000 0.305 184 V C -1.009 175.027 176.094 -0.098 0.000 1.043 184 V CA -0.735 61.621 62.300 0.093 0.000 0.888 184 V CB 1.252 33.188 31.823 0.187 0.000 0.995 184 V HN 0.426 nan 8.190 nan 0.000 0.429 185 Y N 1.759 122.197 120.300 0.231 0.000 2.462 185 Y HA 0.481 5.024 4.550 -0.012 0.000 0.346 185 Y C 0.343 176.345 175.900 0.171 0.000 0.976 185 Y CA -0.988 57.230 58.100 0.197 0.000 1.044 185 Y CB 1.789 40.398 38.460 0.249 0.000 1.230 185 Y HN 0.486 nan 8.280 nan 0.000 0.455 186 N N 3.607 122.469 118.700 0.269 0.000 2.415 186 N HA 0.312 5.045 4.740 -0.010 0.000 0.246 186 N C -1.167 174.443 175.510 0.166 0.000 1.078 186 N CA 0.092 53.255 53.050 0.188 0.000 0.942 186 N CB 0.643 39.202 38.487 0.120 0.000 1.140 186 N HN 0.681 nan 8.380 nan 0.000 0.501 187 M N 1.119 120.805 119.600 0.144 0.000 2.326 187 M HA 0.169 4.643 4.480 -0.010 0.000 0.292 187 M C -1.142 175.165 176.300 0.012 0.000 1.081 187 M CA -0.795 54.553 55.300 0.080 0.000 0.919 187 M CB 1.762 34.375 32.600 0.022 0.000 1.634 187 M HN 0.163 nan 8.290 nan 0.000 0.451 188 D N 4.176 124.550 120.400 -0.042 0.000 2.741 188 D HA 0.169 4.803 4.640 -0.010 0.000 0.233 188 D C -0.857 175.382 176.300 -0.102 0.000 1.160 188 D CA -0.104 53.812 54.000 -0.139 0.000 1.003 188 D CB -0.203 40.556 40.800 -0.069 0.000 1.064 188 D HN 0.349 nan 8.370 nan 0.000 0.503 189 Y N 0.480 120.787 120.300 0.012 0.000 2.550 189 Y HA 0.361 4.905 4.550 -0.011 0.000 0.343 189 Y C -2.121 173.886 175.900 0.178 0.000 1.245 189 Y CA -2.631 55.525 58.100 0.093 0.000 1.462 189 Y CB -0.830 37.705 38.460 0.125 0.000 1.340 189 Y HN 0.130 nan 8.280 nan 0.000 0.604 190 P HA 0.097 nan 4.420 nan 0.000 0.268 190 P C -2.552 174.946 177.300 0.331 0.000 1.205 190 P CA -1.128 62.131 63.100 0.266 0.000 0.771 190 P CB 0.546 32.372 31.700 0.211 0.000 0.858 191 P HA 0.077 nan 4.420 nan 0.000 0.271 191 P C 0.007 177.364 177.300 0.095 0.000 1.233 191 P CA -0.220 63.009 63.100 0.216 0.000 0.789 191 P CB 0.500 32.268 31.700 0.114 0.000 0.951 192 F N 0.817 120.737 119.950 -0.049 0.000 2.590 192 F HA 0.179 4.700 4.527 -0.010 0.000 0.389 192 F C 1.607 177.156 175.800 -0.420 0.000 1.049 192 F CA 0.874 58.691 58.000 -0.305 0.000 1.199 192 F CB -0.293 38.656 39.000 -0.085 0.000 1.058 192 F HN 0.714 nan 8.300 nan 0.000 0.556 193 G N 3.694 112.231 108.800 -0.439 0.000 2.132 193 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.234 193 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.234 193 G C 0.149 174.557 174.900 -0.819 0.000 0.989 193 G CA 0.082 44.550 45.100 -1.053 0.000 0.676 193 G HN 1.243 nan 8.290 nan 0.000 0.522 194 A N -0.369 122.155 122.820 -0.492 0.000 2.605 194 A HA 0.736 5.050 4.320 -0.010 0.000 0.292 194 A C 1.186 178.786 177.584 0.027 0.000 1.055 194 A CA 1.174 53.137 52.037 -0.123 0.000 0.969 194 A CB 0.161 19.133 19.000 -0.047 0.000 1.236 194 A HN 1.778 nan 8.150 nan 0.000 0.534 195 G N 0.374 109.229 108.800 0.092 0.000 2.441 195 G HA2 0.428 4.382 3.960 -0.010 0.000 0.243 195 G HA3 0.428 4.382 3.960 -0.010 0.000 0.243 195 G C -0.004 175.029 174.900 0.221 0.000 1.281 195 G CA -0.311 44.917 45.100 0.214 0.000 0.854 195 G HN 0.466 nan 8.290 nan 0.000 0.560 196 R N 2.263 122.854 120.500 0.150 0.000 2.540 196 R HA 0.323 4.657 4.340 -0.010 0.000 0.287 196 R C -2.523 173.828 176.300 0.085 0.000 0.980 196 R CA -1.657 54.508 56.100 0.109 0.000 0.966 196 R CB 1.684 32.044 30.300 0.100 0.000 1.106 196 R HN 0.319 nan 8.270 nan 0.000 0.480 197 P HA 0.033 nan 4.420 nan 0.000 0.271 197 P C 0.514 177.847 177.300 0.054 0.000 1.216 197 P CA 0.439 63.558 63.100 0.033 0.000 0.776 197 P CB 0.674 32.376 31.700 0.002 0.000 0.881 198 G N 1.049 109.899 108.800 0.084 0.000 2.189 198 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.267 198 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.267 198 G C 0.042 174.992 174.900 0.082 0.000 0.975 198 G CA 0.094 45.235 45.100 0.068 0.000 0.644 198 G HN 0.593 nan 8.290 nan 0.000 0.537 199 Q N -1.572 118.322 119.800 0.157 0.000 2.445 199 Q HA 0.651 4.984 4.340 -0.010 0.000 0.281 199 Q C -0.327 175.854 176.000 0.302 0.000 1.101 199 Q CA -1.275 54.679 55.803 0.253 0.000 0.833 199 Q CB 1.596 30.459 28.738 0.207 0.000 1.416 199 Q HN 0.249 nan 8.270 nan 0.000 0.451 200 F N 0.900 120.971 119.950 0.201 0.000 2.612 200 F HA 0.216 4.737 4.527 -0.010 0.000 0.389 200 F C 1.173 177.043 175.800 0.116 0.000 1.055 200 F CA 2.040 60.103 58.000 0.106 0.000 1.232 200 F CB 0.127 39.074 39.000 -0.089 0.000 1.044 200 F HN 0.745 nan 8.300 nan 0.000 0.560 201 G N 4.195 112.825 108.800 -0.284 0.000 2.132 201 G HA2 -0.325 3.628 3.960 -0.010 0.000 0.228 201 G HA3 -0.325 3.628 3.960 -0.010 0.000 0.228 201 G C 0.648 175.551 174.900 0.005 0.000 1.000 201 G CA 0.339 45.356 45.100 -0.139 0.000 0.693 201 G HN 0.849 nan 8.290 nan 0.000 0.515 202 D N -0.424 120.003 120.400 0.046 0.000 2.218 202 D HA 0.016 4.649 4.640 -0.010 0.000 0.204 202 D C 1.165 177.466 176.300 0.001 0.000 0.976 202 D CA 1.167 55.205 54.000 0.063 0.000 0.853 202 D CB 0.439 41.303 40.800 0.107 0.000 0.939 202 D HN 0.749 nan 8.370 nan 0.000 0.481 203 I N -0.256 120.323 120.570 0.015 0.000 2.447 203 I HA 0.250 4.414 4.170 -0.010 0.000 0.287 203 I C -1.519 174.594 176.117 -0.007 0.000 1.023 203 I CA -0.623 60.678 61.300 0.001 0.000 1.083 203 I CB 1.534 39.556 38.000 0.036 0.000 1.245 203 I HN -0.234 nan 8.210 nan 0.000 0.434 204 Q N 5.261 125.111 119.800 0.082 0.000 2.337 204 Q HA 0.555 4.889 4.340 -0.010 0.000 0.270 204 Q C -1.314 174.750 176.000 0.107 0.000 1.043 204 Q CA -0.654 55.108 55.803 -0.068 0.000 0.794 204 Q CB 2.417 30.950 28.738 -0.341 0.000 1.281 204 Q HN 0.610 nan 8.270 nan 0.000 0.446 205 S N 0.963 116.661 115.700 -0.003 0.000 2.546 205 S HA 0.351 4.815 4.470 -0.010 0.000 0.274 205 S C 0.250 174.894 174.600 0.073 0.000 1.121 205 S CA -0.548 57.726 58.200 0.123 0.000 0.887 205 S CB 1.660 64.880 63.200 0.034 0.000 1.094 205 S HN 0.793 nan 8.310 nan 0.000 0.474 206 R N 0.977 121.641 120.500 0.274 0.000 2.094 206 R HA -0.065 4.269 4.340 -0.010 0.000 0.239 206 R C 0.655 176.963 176.300 0.014 0.000 1.137 206 R CA 2.231 58.461 56.100 0.217 0.000 0.943 206 R CB -0.401 30.038 30.300 0.231 0.000 0.850 206 R HN 0.801 nan 8.270 nan 0.000 0.433 207 T N -4.636 109.897 114.554 -0.034 0.000 2.883 207 T HA 0.354 4.698 4.350 -0.010 0.000 0.296 207 T C -2.405 172.172 174.700 -0.205 0.000 1.117 207 T CA -1.861 60.163 62.100 -0.127 0.000 1.006 207 T CB 2.220 71.035 68.868 -0.088 0.000 1.191 207 T HN -0.165 nan 8.240 nan 0.000 0.508 208 P HA 0.020 nan 4.420 nan 0.000 0.221 208 P C 0.781 177.943 177.300 -0.231 0.000 1.145 208 P CA 0.960 63.801 63.100 -0.432 0.000 0.795 208 P CB 0.153 31.357 31.700 -0.826 0.000 0.775 209 E N -1.063 119.038 120.200 -0.164 0.000 2.526 209 E HA 0.080 4.424 4.350 -0.010 0.000 0.208 209 E C 0.449 177.016 176.600 -0.056 0.000 0.997 209 E CA -0.022 56.322 56.400 -0.093 0.000 0.961 209 E CB 0.279 29.934 29.700 -0.075 0.000 1.030 209 E HN 0.254 nan 8.360 nan 0.000 0.483 210 S N 0.441 116.111 115.700 -0.050 0.000 2.593 210 S HA 0.146 4.610 4.470 -0.010 0.000 0.269 210 S C 0.870 175.466 174.600 -0.007 0.000 1.334 210 S CA -0.405 57.784 58.200 -0.019 0.000 1.015 210 S CB 1.692 64.893 63.200 0.002 0.000 0.912 210 S HN -0.111 nan 8.310 nan 0.000 0.541 211 K N 0.854 121.254 120.400 -0.001 0.000 2.228 211 K HA 0.023 4.336 4.320 -0.010 0.000 0.202 211 K C 0.333 176.939 176.600 0.010 0.000 1.051 211 K CA 0.788 57.075 56.287 0.000 0.000 0.960 211 K CB -0.196 32.300 32.500 -0.008 0.000 0.743 211 K HN 0.861 nan 8.250 nan 0.000 0.458 212 D N 0.730 121.144 120.400 0.023 0.000 2.425 212 D HA 0.007 4.641 4.640 -0.010 0.000 0.247 212 D C -0.566 175.779 176.300 0.074 0.000 1.147 212 D CA 0.037 54.060 54.000 0.039 0.000 0.879 212 D CB 1.282 42.105 40.800 0.039 0.000 1.179 212 D HN -0.270 nan 8.370 nan 0.000 0.456 213 V N 3.114 123.071 119.914 0.071 0.000 2.569 213 V HA 0.157 4.271 4.120 -0.010 0.000 0.301 213 V C -1.086 175.073 176.094 0.107 0.000 1.044 213 V CA -1.065 61.285 62.300 0.084 0.000 0.874 213 V CB 1.343 33.193 31.823 0.045 0.000 1.002 213 V HN 0.595 nan 8.190 nan 0.000 0.424 214 Y N 4.500 124.824 120.300 0.039 0.000 2.328 214 Y HA 0.802 5.346 4.550 -0.011 0.000 0.337 214 Y C -0.028 175.864 175.900 -0.015 0.000 1.008 214 Y CA -0.557 57.552 58.100 0.015 0.000 1.129 214 Y CB 1.481 39.974 38.460 0.055 0.000 1.185 214 Y HN 0.764 nan 8.280 nan 0.000 0.476 215 A N 5.292 127.650 122.820 -0.769 0.000 2.398 215 A HA 0.559 4.873 4.320 -0.010 0.000 0.301 215 A C -1.629 175.536 177.584 -0.698 0.000 1.041 215 A CA -0.794 50.874 52.037 -0.615 0.000 0.711 215 A CB 1.080 19.892 19.000 -0.313 0.000 1.240 215 A HN 0.725 nan 8.150 nan 0.000 0.420 216 N N 1.376 119.764 118.700 -0.521 0.000 2.710 216 N HA 0.239 4.973 4.740 -0.010 0.000 0.244 216 N C 0.159 175.551 175.510 -0.197 0.000 1.321 216 N CA 0.367 53.234 53.050 -0.305 0.000 0.758 216 N CB 1.135 39.505 38.487 -0.195 0.000 1.284 216 N HN 0.625 nan 8.380 nan 0.000 0.530 217 T N -1.515 112.899 114.554 -0.233 0.000 3.040 217 T HA 0.172 4.516 4.350 -0.010 0.000 0.266 217 T C 0.262 174.887 174.700 -0.127 0.000 1.005 217 T CA -0.030 61.931 62.100 -0.232 0.000 0.906 217 T CB -0.178 68.363 68.868 -0.545 0.000 1.082 217 T HN 0.387 nan 8.240 nan 0.000 0.531 218 Q N 0.584 120.326 119.800 -0.097 0.000 2.460 218 Q HA -0.104 4.230 4.340 -0.010 0.000 0.311 218 Q C -0.690 175.292 176.000 -0.030 0.000 1.396 218 Q CA -0.017 55.757 55.803 -0.048 0.000 0.838 218 Q CB -1.737 26.990 28.738 -0.019 0.000 1.140 218 Q HN 0.666 nan 8.270 nan 0.000 0.415 219 L N 1.108 122.296 121.223 -0.059 0.000 2.433 219 L HA 0.259 4.593 4.340 -0.010 0.000 0.275 219 L C -0.276 176.587 176.870 -0.011 0.000 1.128 219 L CA -0.178 54.642 54.840 -0.032 0.000 0.875 219 L CB 0.644 42.640 42.059 -0.105 0.000 1.171 219 L HN 0.005 nan 8.230 nan 0.000 0.463 220 V N 6.476 126.418 119.914 0.047 0.000 2.483 220 V HA 0.328 4.442 4.120 -0.010 0.000 0.297 220 V C 0.093 176.246 176.094 0.098 0.000 1.027 220 V CA -0.628 61.700 62.300 0.047 0.000 0.855 220 V CB 1.809 33.657 31.823 0.041 0.000 0.995 220 V HN 0.563 nan 8.190 nan 0.000 0.424 221 L N 4.662 125.939 121.223 0.090 0.000 2.371 221 L HA 0.465 4.799 4.340 -0.010 0.000 0.272 221 L C 0.273 177.270 176.870 0.211 0.000 1.124 221 L CA -0.004 54.929 54.840 0.156 0.000 0.816 221 L CB 0.778 42.924 42.059 0.145 0.000 1.129 221 L HN 0.640 nan 8.230 nan 0.000 0.448 222 Q N 1.943 121.820 119.800 0.128 0.000 2.297 222 Q HA 0.428 4.762 4.340 -0.010 0.000 0.268 222 Q C -0.617 175.156 176.000 -0.378 0.000 1.045 222 Q CA -1.009 54.789 55.803 -0.008 0.000 0.861 222 Q CB 2.319 31.028 28.738 -0.048 0.000 1.344 222 Q HN 0.405 nan 8.270 nan 0.000 0.452 223 R N 2.445 122.594 120.500 -0.585 0.000 2.449 223 R HA 0.145 4.479 4.340 -0.010 0.000 0.296 223 R C -2.126 173.822 176.300 -0.586 0.000 1.047 223 R CA -1.103 54.351 56.100 -1.077 0.000 1.018 223 R CB 0.287 30.267 30.300 -0.535 0.000 0.962 223 R HN 0.368 nan 8.270 nan 0.000 0.428 224 P HA 0.054 nan 4.420 nan 0.000 0.272 224 P C -0.897 176.415 177.300 0.021 0.000 1.223 224 P CA -0.276 62.701 63.100 -0.205 0.000 0.784 224 P CB 0.800 32.411 31.700 -0.149 0.000 0.923 225 A N 2.189 125.165 122.820 0.259 0.000 2.466 225 A HA 0.390 4.704 4.320 -0.010 0.000 0.238 225 A C 0.726 178.356 177.584 0.077 0.000 1.074 225 A CA 0.072 52.173 52.037 0.107 0.000 0.774 225 A CB -0.661 18.354 19.000 0.025 0.000 1.015 225 A HN 0.667 nan 8.150 nan 0.000 0.498 226 A N 0.927 123.783 122.820 0.060 0.000 2.545 226 A HA 0.458 4.771 4.320 -0.010 0.000 0.253 226 A C 1.620 179.293 177.584 0.149 0.000 1.074 226 A CA 0.766 52.862 52.037 0.098 0.000 0.760 226 A CB -1.193 17.852 19.000 0.075 0.000 1.005 226 A HN 2.770 nan 8.150 nan 0.000 0.506 227 G N 2.786 111.734 108.800 0.246 0.000 2.225 227 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.267 227 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.267 227 G C 0.287 175.338 174.900 0.251 0.000 1.024 227 G CA 0.746 46.093 45.100 0.413 0.000 0.784 227 G HN 1.257 nan 8.290 nan 0.000 0.507 228 T N -0.358 114.278 114.554 0.137 0.000 2.824 228 T HA 0.528 4.871 4.350 -0.010 0.000 0.282 228 T C 0.092 174.861 174.700 0.114 0.000 0.993 228 T CA -0.469 61.680 62.100 0.081 0.000 0.967 228 T CB 2.480 71.334 68.868 -0.023 0.000 0.960 228 T HN 0.495 nan 8.240 nan 0.000 0.441 229 V N 6.643 126.599 119.914 0.071 0.000 2.320 229 V HA 0.502 4.616 4.120 -0.010 0.000 0.265 229 V C 0.006 176.190 176.094 0.150 0.000 1.048 229 V CA -0.535 61.796 62.300 0.052 0.000 0.865 229 V CB -0.555 31.224 31.823 -0.073 0.000 1.043 229 V HN 1.011 nan 8.190 nan 0.000 0.474 230 H N 2.899 121.959 119.070 -0.016 0.000 2.967 230 H HA 0.534 5.084 4.556 -0.010 0.000 0.318 230 H C -1.918 173.422 175.328 0.020 0.000 1.375 230 H CA -1.178 54.874 56.048 0.006 0.000 1.132 230 H CB 1.899 31.666 29.762 0.009 0.000 1.848 230 H HN 0.141 nan 8.280 nan 0.000 0.524 231 V N 3.035 122.857 119.914 -0.153 0.000 2.235 231 V HA 0.279 4.393 4.120 -0.010 0.000 0.266 231 V C -2.270 173.759 176.094 -0.108 0.000 1.055 231 V CA -1.169 61.041 62.300 -0.149 0.000 0.844 231 V CB 0.255 32.074 31.823 -0.007 0.000 1.097 231 V HN 0.529 nan 8.190 nan 0.000 0.453 232 P HA 0.411 nan 4.420 nan 0.000 0.275 232 P C -1.186 176.160 177.300 0.078 0.000 1.228 232 P CA 0.017 63.037 63.100 -0.133 0.000 0.786 232 P CB 0.908 32.478 31.700 -0.217 0.000 0.927 233 Y N -1.821 118.450 120.300 -0.049 0.000 2.624 233 Y HA 0.610 5.154 4.550 -0.010 0.000 0.334 233 Y C -1.095 174.802 175.900 -0.004 0.000 1.155 233 Y CA -1.246 56.840 58.100 -0.022 0.000 1.046 233 Y CB 0.718 39.167 38.460 -0.018 0.000 1.316 233 Y HN 0.412 nan 8.280 nan 0.000 0.457 234 S N 2.084 117.835 115.700 0.084 0.000 2.449 234 S HA 0.680 5.144 4.470 -0.010 0.000 0.310 234 S C -1.042 173.634 174.600 0.127 0.000 1.096 234 S CA -0.601 57.611 58.200 0.020 0.000 1.095 234 S CB 1.788 64.997 63.200 0.015 0.000 1.007 234 S HN 0.851 nan 8.310 nan 0.000 0.474 235 Q N 1.491 121.359 119.800 0.113 0.000 2.295 235 Q HA 0.561 4.895 4.340 -0.010 0.000 0.268 235 Q C -1.120 174.952 176.000 0.120 0.000 1.010 235 Q CA -0.789 55.108 55.803 0.157 0.000 0.856 235 Q CB 2.148 31.084 28.738 0.329 0.000 1.349 235 Q HN 1.068 nan 8.270 nan 0.000 0.412 236 A N 5.357 128.229 122.820 0.086 0.000 2.537 236 A HA 0.288 4.602 4.320 -0.010 0.000 0.260 236 A C -2.130 175.580 177.584 0.210 0.000 1.082 236 A CA -0.615 51.479 52.037 0.095 0.000 0.765 236 A CB -0.452 18.581 19.000 0.054 0.000 1.019 236 A HN 0.442 nan 8.150 nan 0.000 0.507 237 P HA 0.011 nan 4.420 nan 0.000 0.270 237 P C 0.275 177.718 177.300 0.238 0.000 1.223 237 P CA -0.141 63.075 63.100 0.192 0.000 0.785 237 P CB 0.443 32.197 31.700 0.089 0.000 0.923 238 S N 0.859 116.640 115.700 0.135 0.000 2.885 238 S HA 0.012 4.476 4.470 -0.010 0.000 0.334 238 S C 1.947 176.699 174.600 0.252 0.000 1.224 238 S CA 0.422 58.704 58.200 0.137 0.000 1.080 238 S CB -0.822 62.335 63.200 -0.071 0.000 0.801 238 S HN 0.623 nan 8.310 nan 0.000 0.510 239 G N 4.250 113.236 108.800 0.309 0.000 2.443 239 G HA2 -0.129 3.825 3.960 -0.010 0.000 0.219 239 G HA3 -0.129 3.825 3.960 -0.010 0.000 0.219 239 G C 0.949 176.093 174.900 0.406 0.000 1.131 239 G CA 0.446 45.751 45.100 0.340 0.000 0.775 239 G HN 0.758 nan 8.290 nan 0.000 0.547 240 F N 1.306 121.358 119.950 0.169 0.000 2.128 240 F HA 0.191 4.713 4.527 -0.008 0.000 0.295 240 F C 2.550 178.483 175.800 0.222 0.000 1.100 240 F CA 1.319 59.421 58.000 0.170 0.000 1.260 240 F CB -0.050 38.978 39.000 0.046 0.000 1.009 240 F HN -0.027 nan 8.300 nan 0.000 0.476 241 K N -0.784 119.671 120.400 0.092 0.000 2.057 241 K HA -0.250 4.064 4.320 -0.010 0.000 0.207 241 K C 2.083 178.672 176.600 -0.020 0.000 1.049 241 K CA 1.917 58.175 56.287 -0.048 0.000 0.931 241 K CB -0.784 31.739 32.500 0.038 0.000 0.714 241 K HN 0.438 nan 8.250 nan 0.000 0.440 242 Y N -0.121 120.187 120.300 0.014 0.000 2.242 242 Y HA -0.249 4.295 4.550 -0.010 0.000 0.291 242 Y C 2.079 177.991 175.900 0.021 0.000 1.137 242 Y CA 1.339 59.454 58.100 0.026 0.000 1.181 242 Y CB -0.433 38.077 38.460 0.083 0.000 0.989 242 Y HN 0.200 nan 8.280 nan 0.000 0.527 243 W N 0.875 122.046 121.300 -0.215 0.000 2.388 243 W HA -0.169 4.487 4.660 -0.007 0.000 0.294 243 W C 1.692 177.959 176.519 -0.421 0.000 1.212 243 W CA 2.044 59.213 57.345 -0.294 0.000 1.271 243 W CB -0.475 29.013 29.460 0.046 0.000 1.126 243 W HN 0.099 nan 8.180 nan 0.000 0.535 244 L N 1.196 122.065 121.223 -0.591 0.000 2.127 244 L HA -0.251 4.083 4.340 -0.010 0.000 0.211 244 L C 2.502 178.991 176.870 -0.634 0.000 1.089 244 L CA 2.182 56.538 54.840 -0.807 0.000 0.757 244 L CB -0.831 40.814 42.059 -0.690 0.000 0.899 244 L HN 0.133 nan 8.230 nan 0.000 0.434 245 K N -1.597 118.509 120.400 -0.490 0.000 2.352 245 K HA 0.033 4.346 4.320 -0.010 0.000 0.194 245 K C 1.186 177.541 176.600 -0.408 0.000 1.038 245 K CA 0.387 56.453 56.287 -0.368 0.000 1.023 245 K CB 0.276 32.635 32.500 -0.235 0.000 0.840 245 K HN 0.072 nan 8.250 nan 0.000 0.519 246 E N 1.555 121.413 120.200 -0.570 0.000 2.538 246 E HA 0.043 4.387 4.350 -0.010 0.000 0.207 246 E C 1.370 177.663 176.600 -0.511 0.000 1.002 246 E CA -0.024 56.067 56.400 -0.516 0.000 0.952 246 E CB 0.666 29.961 29.700 -0.674 0.000 1.031 246 E HN 0.442 nan 8.360 nan 0.000 0.476 247 R N 0.803 120.835 120.500 -0.780 0.000 2.120 247 R HA -0.000 4.334 4.340 -0.010 0.000 0.234 247 R C 1.216 177.305 176.300 -0.352 0.000 1.123 247 R CA 1.078 56.641 56.100 -0.894 0.000 0.975 247 R CB -0.511 28.704 30.300 -1.808 0.000 0.866 247 R HN 0.017 nan 8.270 nan 0.000 0.446 248 G N 0.819 109.484 108.800 -0.225 0.000 2.593 248 G HA2 -0.184 3.770 3.960 -0.010 0.000 0.237 248 G HA3 -0.184 3.770 3.960 -0.010 0.000 0.237 248 G C -0.379 174.577 174.900 0.093 0.000 1.312 248 G CA -0.132 44.938 45.100 -0.051 0.000 0.896 248 G HN 0.697 nan 8.290 nan 0.000 0.574 249 A N 0.004 122.871 122.820 0.077 0.000 2.401 249 A HA 0.713 5.027 4.320 -0.010 0.000 0.259 249 A C 1.105 178.747 177.584 0.097 0.000 1.103 249 A CA 1.152 53.230 52.037 0.067 0.000 0.789 249 A CB 0.084 19.091 19.000 0.011 0.000 1.035 249 A HN 2.400 nan 8.150 nan 0.000 0.491 250 S N 2.068 117.737 115.700 -0.052 0.000 2.641 250 S HA 0.360 4.824 4.470 -0.010 0.000 0.261 250 S C 1.056 175.543 174.600 -0.189 0.000 1.257 250 S CA -0.474 57.428 58.200 -0.496 0.000 0.983 250 S CB 0.222 63.053 63.200 -0.616 0.000 0.990 250 S HN 0.554 nan 8.310 nan 0.000 0.572 251 L N 0.218 121.305 121.223 -0.227 0.000 2.261 251 L HA -0.142 4.192 4.340 -0.010 0.000 0.216 251 L C 2.929 179.714 176.870 -0.141 0.000 1.114 251 L CA 1.359 56.120 54.840 -0.130 0.000 0.777 251 L CB -0.630 41.354 42.059 -0.125 0.000 0.910 251 L HN 0.787 nan 8.230 nan 0.000 0.440 252 Q N -0.450 119.225 119.800 -0.208 0.000 2.170 252 Q HA -0.208 4.126 4.340 -0.010 0.000 0.203 252 Q C 1.911 177.656 176.000 -0.425 0.000 0.976 252 Q CA 1.721 57.324 55.803 -0.334 0.000 0.858 252 Q CB -0.004 28.460 28.738 -0.457 0.000 0.907 252 Q HN 0.556 nan 8.270 nan 0.000 0.433 253 H N -2.050 116.985 119.070 -0.058 0.000 2.604 253 H HA 0.185 4.736 4.556 -0.008 0.000 0.273 253 H C 1.698 177.005 175.328 -0.035 0.000 0.971 253 H CA 1.436 57.459 56.048 -0.042 0.000 1.249 253 H CB 0.279 30.016 29.762 -0.042 0.000 1.449 253 H HN 0.493 nan 8.280 nan 0.000 0.512 254 T N -1.212 113.378 114.554 0.060 0.000 3.039 254 T HA 0.333 4.677 4.350 -0.010 0.000 0.250 254 T C 1.306 176.015 174.700 0.015 0.000 1.052 254 T CA 0.266 62.387 62.100 0.034 0.000 1.125 254 T CB -0.213 68.678 68.868 0.039 0.000 0.908 254 T HN 0.262 nan 8.240 nan 0.000 0.473 255 A N 3.759 126.581 122.820 0.004 0.000 2.561 255 A HA 0.477 4.790 4.320 -0.010 0.000 0.234 255 A C -1.906 175.716 177.584 0.063 0.000 1.055 255 A CA -0.898 51.166 52.037 0.045 0.000 0.756 255 A CB -0.484 18.523 19.000 0.012 0.000 0.986 255 A HN 0.406 nan 8.150 nan 0.000 0.505 256 P HA 0.465 nan 4.420 nan 0.000 0.275 256 P C -0.042 177.212 177.300 -0.077 0.000 1.266 256 P CA -0.432 62.573 63.100 -0.158 0.000 0.793 256 P CB -0.031 31.422 31.700 -0.411 0.000 1.074 257 F N -2.305 117.556 119.950 -0.148 0.000 3.034 257 F HA -0.190 4.332 4.527 -0.009 0.000 0.286 257 F C 1.292 177.061 175.800 -0.052 0.000 0.804 257 F CA 0.829 58.739 58.000 -0.149 0.000 1.161 257 F CB -2.641 36.191 39.000 -0.280 0.000 1.317 257 F HN 0.638 nan 8.300 nan 0.000 0.453 258 G N -0.517 108.324 108.800 0.067 0.000 2.273 258 G HA2 -0.324 3.629 3.960 -0.010 0.000 0.280 258 G HA3 -0.324 3.629 3.960 -0.010 0.000 0.280 258 G C 0.218 175.154 174.900 0.061 0.000 1.047 258 G CA -0.189 44.939 45.100 0.046 0.000 0.869 258 G HN 0.684 nan 8.290 nan 0.000 0.502 259 c N 0.902 119.556 118.600 0.090 0.000 2.653 259 c HA 0.409 4.973 4.570 -0.010 0.000 0.421 259 c C 0.741 174.829 174.090 -0.004 0.000 1.334 259 c CA -0.422 55.950 56.329 0.070 0.000 1.885 259 c CB 0.664 43.232 42.510 0.096 0.000 2.645 259 c HN 0.571 nan 8.230 nan 0.000 0.601 260 Q N 3.180 122.977 119.800 -0.007 0.000 2.293 260 Q HA 0.529 4.863 4.340 -0.010 0.000 0.261 260 Q C -0.520 175.465 176.000 -0.025 0.000 0.960 260 Q CA -0.297 55.484 55.803 -0.035 0.000 0.882 260 Q CB 1.842 30.570 28.738 -0.018 0.000 1.275 260 Q HN 0.552 nan 8.270 nan 0.000 0.445 261 I N 1.615 122.156 120.570 -0.048 0.000 2.362 261 I HA 0.574 4.738 4.170 -0.010 0.000 0.289 261 I C -0.075 176.049 176.117 0.012 0.000 0.994 261 I CA -0.663 60.640 61.300 0.005 0.000 1.158 261 I CB 1.004 39.002 38.000 -0.003 0.000 1.315 261 I HN 0.520 nan 8.210 nan 0.000 0.451 262 A N 5.020 127.868 122.820 0.046 0.000 2.354 262 A HA 0.932 5.246 4.320 -0.010 0.000 0.321 262 A C 0.023 177.622 177.584 0.024 0.000 1.125 262 A CA -0.403 51.648 52.037 0.024 0.000 0.799 262 A CB 1.649 20.659 19.000 0.016 0.000 1.293 262 A HN 0.749 nan 8.150 nan 0.000 0.452 263 T N -1.918 112.638 114.554 0.003 0.000 2.910 263 T HA 0.563 4.907 4.350 -0.010 0.000 0.287 263 T C -0.006 174.683 174.700 -0.018 0.000 1.050 263 T CA -0.283 61.810 62.100 -0.011 0.000 1.011 263 T CB 0.977 69.843 68.868 -0.003 0.000 1.195 263 T HN 1.398 nan 8.240 nan 0.000 0.540 264 N N 1.745 120.430 118.700 -0.025 0.000 2.641 264 N HA -0.102 4.632 4.740 -0.010 0.000 0.267 264 N C -2.415 173.083 175.510 -0.020 0.000 1.087 264 N CA 0.339 53.379 53.050 -0.016 0.000 0.731 264 N CB -0.787 37.701 38.487 0.001 0.000 0.886 264 N HN 0.755 nan 8.380 nan 0.000 0.547 265 P HA 0.279 nan 4.420 nan 0.000 0.282 265 P C -0.407 176.841 177.300 -0.087 0.000 1.259 265 P CA -0.618 62.440 63.100 -0.070 0.000 0.826 265 P CB 0.948 32.607 31.700 -0.068 0.000 1.064 266 V N 3.210 123.028 119.914 -0.160 0.000 2.493 266 V HA 0.122 4.236 4.120 -0.010 0.000 0.292 266 V C 1.090 177.080 176.094 -0.174 0.000 1.016 266 V CA 0.453 62.642 62.300 -0.185 0.000 1.097 266 V CB -0.969 30.654 31.823 -0.332 0.000 0.947 266 V HN 0.732 nan 8.190 nan 0.000 0.479 267 R N 3.918 124.416 120.500 -0.002 0.000 2.680 267 R HA 0.811 5.145 4.340 -0.010 0.000 0.269 267 R C -1.168 175.318 176.300 0.310 0.000 1.026 267 R CA -0.875 55.296 56.100 0.118 0.000 0.889 267 R CB 1.967 32.297 30.300 0.050 0.000 1.241 267 R HN 0.573 nan 8.270 nan 0.000 0.463 268 A N 2.044 125.068 122.820 0.340 0.000 2.260 268 A HA 0.560 4.874 4.320 -0.010 0.000 0.308 268 A C -0.445 177.200 177.584 0.102 0.000 1.254 268 A CA -0.670 51.467 52.037 0.167 0.000 0.874 268 A CB 1.050 20.087 19.000 0.060 0.000 1.153 268 A HN 0.407 nan 8.150 nan 0.000 0.527 269 V N 3.467 123.419 119.914 0.065 0.000 2.459 269 V HA 0.319 4.433 4.120 -0.010 0.000 0.295 269 V C -0.134 175.988 176.094 0.047 0.000 1.029 269 V CA -0.809 61.521 62.300 0.049 0.000 0.874 269 V CB 1.171 33.013 31.823 0.032 0.000 0.985 269 V HN 0.989 nan 8.190 nan 0.000 0.438 270 N N 1.537 120.267 118.700 0.050 0.000 2.727 270 N HA -0.179 4.555 4.740 -0.010 0.000 0.249 270 N C -0.112 175.440 175.510 0.070 0.000 1.048 270 N CA 0.553 53.634 53.050 0.053 0.000 0.714 270 N CB -1.519 36.993 38.487 0.042 0.000 0.959 270 N HN 0.725 nan 8.380 nan 0.000 0.544 271 c N 0.911 119.565 118.600 0.091 0.000 2.540 271 c HA 0.456 5.020 4.570 -0.010 0.000 0.377 271 c C 1.618 175.750 174.090 0.069 0.000 1.274 271 c CA -0.774 55.634 56.329 0.133 0.000 1.718 271 c CB -0.720 41.922 42.510 0.220 0.000 2.391 271 c HN 0.543 nan 8.230 nan 0.000 0.565 272 A N 4.137 127.008 122.820 0.085 0.000 3.026 272 A HA 0.448 4.762 4.320 -0.010 0.000 0.272 272 A C -0.011 177.529 177.584 -0.072 0.000 1.782 272 A CA 0.177 52.241 52.037 0.045 0.000 1.451 272 A CB -0.203 18.850 19.000 0.089 0.000 1.081 272 A HN 0.853 nan 8.150 nan 0.000 0.611 273 V N 2.110 121.871 119.914 -0.255 0.000 2.623 273 V HA 0.698 4.811 4.120 -0.010 0.000 0.304 273 V C 0.577 176.494 176.094 -0.295 0.000 1.054 273 V CA 0.926 62.884 62.300 -0.570 0.000 0.882 273 V CB 0.991 32.016 31.823 -1.331 0.000 1.002 273 V HN 2.108 nan 8.190 nan 0.000 0.424 274 G N 6.116 114.772 108.800 -0.239 0.000 2.539 274 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.256 274 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.256 274 G C -0.324 174.522 174.900 -0.090 0.000 1.233 274 G CA 0.345 45.363 45.100 -0.136 0.000 0.936 274 G HN 1.695 nan 8.290 nan 0.000 0.571 275 N N -1.178 117.480 118.700 -0.070 0.000 2.853 275 N HA 0.661 5.395 4.740 -0.010 0.000 0.258 275 N C -0.507 174.976 175.510 -0.046 0.000 1.444 275 N CA -0.371 52.640 53.050 -0.066 0.000 0.837 275 N CB 1.866 40.308 38.487 -0.076 0.000 1.489 275 N HN 1.432 nan 8.380 nan 0.000 0.529 276 M N -2.194 117.378 119.600 -0.046 0.000 2.271 276 M HA 0.529 5.003 4.480 -0.010 0.000 0.285 276 M C -3.297 172.988 176.300 -0.025 0.000 1.059 276 M CA -1.583 53.704 55.300 -0.023 0.000 0.940 276 M CB 2.621 35.220 32.600 -0.001 0.000 1.636 276 M HN 0.105 nan 8.290 nan 0.000 0.460 277 P HA 0.478 nan 4.420 nan 0.000 0.275 277 P C -1.166 176.133 177.300 -0.002 0.000 1.228 277 P CA -0.056 63.030 63.100 -0.023 0.000 0.786 277 P CB 0.685 32.369 31.700 -0.027 0.000 0.927 278 I N 0.956 121.525 120.570 -0.003 0.000 2.447 278 I HA 0.281 4.444 4.170 -0.010 0.000 0.287 278 I C 0.031 176.147 176.117 -0.002 0.000 1.023 278 I CA -0.540 60.781 61.300 0.036 0.000 1.083 278 I CB 1.969 40.023 38.000 0.091 0.000 1.245 278 I HN 0.187 nan 8.210 nan 0.000 0.434 279 S N 7.424 123.120 115.700 -0.006 0.000 2.448 279 S HA 0.665 5.128 4.470 -0.010 0.000 0.320 279 S C -0.655 173.881 174.600 -0.106 0.000 1.071 279 S CA -0.428 57.735 58.200 -0.063 0.000 1.113 279 S CB 0.157 63.318 63.200 -0.064 0.000 0.972 279 S HN 0.433 nan 8.310 nan 0.000 0.465 280 I N 4.341 124.825 120.570 -0.143 0.000 2.390 280 I HA 0.309 4.473 4.170 -0.010 0.000 0.283 280 I C -0.103 175.876 176.117 -0.231 0.000 1.016 280 I CA -0.453 60.644 61.300 -0.339 0.000 1.151 280 I CB 1.451 39.251 38.000 -0.334 0.000 1.293 280 I HN 0.486 nan 8.210 nan 0.000 0.458 281 D N 8.035 128.272 120.400 -0.272 0.000 2.453 281 D HA 0.271 4.905 4.640 -0.010 0.000 0.223 281 D C -0.104 176.121 176.300 -0.125 0.000 1.183 281 D CA -0.249 53.662 54.000 -0.149 0.000 0.933 281 D CB 0.601 41.325 40.800 -0.126 0.000 1.038 281 D HN 0.366 nan 8.370 nan 0.000 0.513 282 I N 5.909 126.490 120.570 0.018 0.000 2.396 282 I HA 0.141 4.305 4.170 -0.010 0.000 0.289 282 I C -1.659 174.580 176.117 0.203 0.000 1.056 282 I CA -1.535 59.820 61.300 0.091 0.000 1.365 282 I CB 0.952 39.044 38.000 0.153 0.000 1.407 282 I HN 0.159 nan 8.210 nan 0.000 0.509 283 P HA 0.057 nan 4.420 nan 0.000 0.272 283 P C 0.339 177.764 177.300 0.209 0.000 1.230 283 P CA -0.183 62.996 63.100 0.133 0.000 0.788 283 P CB 0.925 32.676 31.700 0.086 0.000 0.949 284 E N 1.317 121.611 120.200 0.157 0.000 2.086 284 E HA -0.252 4.092 4.350 -0.010 0.000 0.200 284 E C 2.019 178.708 176.600 0.148 0.000 1.012 284 E CA 1.982 58.462 56.400 0.133 0.000 0.812 284 E CB -0.442 29.288 29.700 0.050 0.000 0.743 284 E HN 0.550 nan 8.360 nan 0.000 0.453 285 A N 0.964 123.842 122.820 0.097 0.000 2.024 285 A HA -0.130 4.184 4.320 -0.010 0.000 0.220 285 A C 2.292 179.892 177.584 0.026 0.000 1.164 285 A CA 1.618 53.694 52.037 0.064 0.000 0.643 285 A CB -0.478 18.550 19.000 0.046 0.000 0.806 285 A HN 0.326 nan 8.150 nan 0.000 0.451 286 A N -1.147 121.660 122.820 -0.021 0.000 2.015 286 A HA 0.250 4.564 4.320 -0.010 0.000 0.219 286 A C 0.630 178.044 177.584 -0.283 0.000 1.163 286 A CA 0.291 52.210 52.037 -0.197 0.000 0.646 286 A CB -0.406 18.431 19.000 -0.271 0.000 0.806 286 A HN 0.368 nan 8.150 nan 0.000 0.448 287 F N 0.672 120.581 119.950 -0.069 0.000 2.375 287 F HA 0.437 4.958 4.527 -0.010 0.000 0.333 287 F C 0.917 176.744 175.800 0.045 0.000 1.104 287 F CA 0.267 58.226 58.000 -0.068 0.000 1.149 287 F CB 1.331 40.168 39.000 -0.271 0.000 1.190 287 F HN 0.026 nan 8.300 nan 0.000 0.533 288 T N 0.519 115.254 114.554 0.302 0.000 2.841 288 T HA 0.506 4.850 4.350 -0.010 0.000 0.283 288 T C -0.276 174.582 174.700 0.264 0.000 1.000 288 T CA -1.206 61.031 62.100 0.228 0.000 0.977 288 T CB 1.348 70.273 68.868 0.096 0.000 0.979 288 T HN 0.473 nan 8.240 nan 0.000 0.446 289 R N 1.822 122.405 120.500 0.139 0.000 2.643 289 R HA 0.201 4.535 4.340 -0.010 0.000 0.270 289 R C 1.399 177.659 176.300 -0.067 0.000 1.061 289 R CA -0.265 55.770 56.100 -0.108 0.000 1.107 289 R CB 0.648 30.833 30.300 -0.193 0.000 0.999 289 R HN 0.578 nan 8.270 nan 0.000 0.460 290 V N 3.274 123.120 119.914 -0.112 0.000 2.282 290 V HA -0.273 3.841 4.120 -0.010 0.000 0.249 290 V C 2.270 178.333 176.094 -0.052 0.000 1.057 290 V CA 1.848 64.110 62.300 -0.064 0.000 1.032 290 V CB -0.369 31.411 31.823 -0.072 0.000 0.645 290 V HN 0.643 nan 8.190 nan 0.000 0.447 291 V N 0.056 119.928 119.914 -0.070 0.000 2.343 291 V HA -0.265 3.849 4.120 -0.010 0.000 0.247 291 V C 2.094 178.169 176.094 -0.032 0.000 1.051 291 V CA 2.221 64.491 62.300 -0.050 0.000 1.036 291 V CB -0.716 31.072 31.823 -0.059 0.000 0.654 291 V HN 0.613 nan 8.190 nan 0.000 0.451 292 D N 0.211 120.593 120.400 -0.030 0.000 2.317 292 D HA 0.117 4.751 4.640 -0.010 0.000 0.211 292 D C 0.938 177.236 176.300 -0.003 0.000 0.966 292 D CA 0.897 54.890 54.000 -0.011 0.000 0.876 292 D CB 0.243 41.043 40.800 0.000 0.000 0.927 292 D HN 0.505 nan 8.370 nan 0.000 0.519 293 A N 1.715 124.532 122.820 -0.006 0.000 2.293 293 A HA 0.476 4.790 4.320 -0.010 0.000 0.302 293 A C -2.427 175.153 177.584 -0.006 0.000 1.119 293 A CA -1.265 50.770 52.037 -0.003 0.000 0.823 293 A CB 0.490 19.490 19.000 -0.000 0.000 1.097 293 A HN -0.167 nan 8.150 nan 0.000 0.491 294 P HA 0.159 nan 4.420 nan 0.000 0.271 294 P C -0.364 176.934 177.300 -0.003 0.000 1.220 294 P CA 0.102 63.202 63.100 -0.000 0.000 0.768 294 P CB 0.931 32.632 31.700 0.002 0.000 0.848 295 S N 3.680 119.384 115.700 0.006 0.000 2.489 295 S HA 0.347 4.811 4.470 -0.010 0.000 0.277 295 S C -0.282 174.332 174.600 0.023 0.000 1.230 295 S CA -0.633 57.572 58.200 0.007 0.000 1.053 295 S CB -0.366 62.838 63.200 0.006 0.000 0.955 295 S HN 0.244 nan 8.310 nan 0.000 0.488 296 L N 4.264 125.497 121.223 0.017 0.000 2.307 296 L HA 0.577 4.910 4.340 -0.010 0.000 0.282 296 L C 0.613 177.511 176.870 0.046 0.000 1.051 296 L CA -0.271 54.592 54.840 0.039 0.000 0.804 296 L CB 1.502 43.559 42.059 -0.004 0.000 1.197 296 L HN 0.719 nan 8.230 nan 0.000 0.431 297 T N 0.179 114.777 114.554 0.073 0.000 2.731 297 T HA 0.245 4.589 4.350 -0.010 0.000 0.300 297 T C -1.224 173.516 174.700 0.066 0.000 1.283 297 T CA -0.432 61.700 62.100 0.054 0.000 1.005 297 T CB 1.105 69.994 68.868 0.035 0.000 1.420 297 T HN 0.668 nan 8.240 nan 0.000 0.503 298 D N 1.437 121.861 120.400 0.041 0.000 2.697 298 D HA -0.129 4.505 4.640 -0.010 0.000 0.235 298 D C -0.320 176.010 176.300 0.049 0.000 1.167 298 D CA 0.873 54.892 54.000 0.033 0.000 0.656 298 D CB -0.821 39.991 40.800 0.019 0.000 1.025 298 D HN 0.498 nan 8.370 nan 0.000 0.419 299 M N 0.429 120.060 119.600 0.053 0.000 2.209 299 M HA 0.256 4.730 4.480 -0.010 0.000 0.355 299 M C 0.433 176.757 176.300 0.040 0.000 1.171 299 M CA -0.294 55.045 55.300 0.064 0.000 1.069 299 M CB 1.841 34.480 32.600 0.064 0.000 1.622 299 M HN 0.107 nan 8.290 nan 0.000 0.459 300 S N 1.978 117.702 115.700 0.041 0.000 2.547 300 S HA 0.593 5.057 4.470 -0.010 0.000 0.281 300 S C -1.115 173.495 174.600 0.016 0.000 1.118 300 S CA -0.932 57.281 58.200 0.022 0.000 0.947 300 S CB 1.910 65.120 63.200 0.017 0.000 1.053 300 S HN 0.885 nan 8.310 nan 0.000 0.482 301 c N 4.222 122.815 118.600 -0.012 0.000 2.369 301 c HA 0.798 5.361 4.570 -0.010 0.000 0.322 301 c C -0.918 173.146 174.090 -0.043 0.000 1.258 301 c CA -0.226 56.079 56.329 -0.040 0.000 1.487 301 c CB 0.314 42.753 42.510 -0.117 0.000 2.165 301 c HN 0.998 nan 8.230 nan 0.000 0.483 302 E N 4.871 125.066 120.200 -0.009 0.000 2.210 302 E HA 0.499 4.843 4.350 -0.010 0.000 0.266 302 E C -1.484 175.144 176.600 0.047 0.000 0.883 302 E CA -0.594 55.813 56.400 0.011 0.000 0.761 302 E CB 1.699 31.414 29.700 0.025 0.000 1.156 302 E HN 0.394 nan 8.360 nan 0.000 0.412 303 V N 4.947 124.900 119.914 0.065 0.000 2.277 303 V HA 0.165 4.279 4.120 -0.010 0.000 0.269 303 V C -1.278 174.894 176.094 0.130 0.000 1.036 303 V CA -1.078 61.315 62.300 0.155 0.000 0.821 303 V CB 0.792 32.751 31.823 0.226 0.000 1.052 303 V HN 0.672 nan 8.190 nan 0.000 0.462 304 P HA 0.176 nan 4.420 nan 0.000 0.227 304 P C 0.281 177.633 177.300 0.087 0.000 1.161 304 P CA 0.596 63.748 63.100 0.086 0.000 0.788 304 P CB 0.790 32.530 31.700 0.067 0.000 0.822 305 A N -0.956 121.920 122.820 0.093 0.000 2.437 305 A HA 0.590 4.904 4.320 -0.010 0.000 0.293 305 A C -1.406 176.200 177.584 0.036 0.000 1.038 305 A CA -0.482 51.594 52.037 0.065 0.000 0.708 305 A CB 1.015 20.033 19.000 0.031 0.000 1.251 305 A HN 0.182 nan 8.150 nan 0.000 0.409 306 c N 1.565 120.186 118.600 0.036 0.000 2.811 306 c HA 0.856 5.420 4.570 -0.010 0.000 0.352 306 c C -0.715 173.362 174.090 -0.021 0.000 1.098 306 c CA 0.059 56.370 56.329 -0.029 0.000 1.295 306 c CB 1.115 43.675 42.510 0.082 0.000 1.758 306 c HN 0.957 nan 8.230 nan 0.000 0.488 307 T N 3.659 118.163 114.554 -0.084 0.000 2.949 307 T HA 0.331 4.675 4.350 -0.010 0.000 0.300 307 T C -0.809 173.819 174.700 -0.120 0.000 0.988 307 T CA -0.288 61.750 62.100 -0.104 0.000 0.993 307 T CB 0.461 69.268 68.868 -0.102 0.000 0.984 307 T HN 0.837 nan 8.240 nan 0.000 0.442 308 H N 1.262 120.299 119.070 -0.054 0.000 3.086 308 H HA 0.630 5.180 4.556 -0.010 0.000 0.265 308 H C 0.211 175.498 175.328 -0.068 0.000 1.092 308 H CA -0.533 55.480 56.048 -0.058 0.000 1.487 308 H CB 0.008 29.752 29.762 -0.031 0.000 1.514 308 H HN 0.488 nan 8.280 nan 0.000 0.497 309 S N 1.608 117.291 115.700 -0.029 0.000 2.671 309 S HA 0.320 4.784 4.470 -0.010 0.000 0.277 309 S C 0.626 175.173 174.600 -0.089 0.000 1.165 309 S CA -0.538 57.626 58.200 -0.060 0.000 0.822 309 S CB 1.360 64.503 63.200 -0.096 0.000 1.150 309 S HN 0.426 nan 8.310 nan 0.000 0.479 310 S N 0.508 116.158 115.700 -0.083 0.000 2.382 310 S HA -0.005 4.459 4.470 -0.010 0.000 0.228 310 S C 0.503 174.955 174.600 -0.247 0.000 1.027 310 S CA 1.524 59.652 58.200 -0.119 0.000 0.991 310 S CB -0.605 62.570 63.200 -0.042 0.000 0.823 310 S HN 0.802 nan 8.310 nan 0.000 0.469 311 D N -0.798 119.468 120.400 -0.224 0.000 2.348 311 D HA 0.254 4.888 4.640 -0.010 0.000 0.249 311 D C -0.733 175.364 176.300 -0.339 0.000 1.110 311 D CA -0.634 53.185 54.000 -0.302 0.000 0.967 311 D CB 0.404 41.117 40.800 -0.146 0.000 1.139 311 D HN 0.024 nan 8.370 nan 0.000 0.466 312 F N 1.175 121.047 119.950 -0.130 0.000 2.650 312 F HA 0.237 4.758 4.527 -0.010 0.000 0.338 312 F C 1.629 177.307 175.800 -0.203 0.000 1.311 312 F CA -0.217 57.685 58.000 -0.162 0.000 1.106 312 F CB 0.002 38.923 39.000 -0.131 0.000 1.500 312 F HN 0.431 nan 8.300 nan 0.000 0.670 313 G N 1.406 110.120 108.800 -0.143 0.000 3.233 313 G HA2 0.355 4.309 3.960 -0.010 0.000 0.227 313 G HA3 0.355 4.309 3.960 -0.010 0.000 0.227 313 G C 0.562 175.284 174.900 -0.296 0.000 1.175 313 G CA 0.006 45.003 45.100 -0.172 0.000 0.781 313 G HN 0.739 nan 8.290 nan 0.000 0.542 314 G N -0.466 107.994 108.800 -0.566 0.000 2.513 314 G HA2 0.506 4.460 3.960 -0.010 0.000 0.317 314 G HA3 0.506 4.460 3.960 -0.010 0.000 0.317 314 G C -1.408 173.050 174.900 -0.737 0.000 1.277 314 G CA -0.404 44.056 45.100 -1.067 0.000 0.955 314 G HN 0.125 nan 8.290 nan 0.000 0.484 315 V N 0.879 120.652 119.914 -0.236 0.000 2.448 315 V HA 0.790 4.904 4.120 -0.010 0.000 0.295 315 V C 0.167 176.463 176.094 0.337 0.000 1.025 315 V CA -0.725 61.617 62.300 0.070 0.000 0.859 315 V CB 1.370 33.215 31.823 0.036 0.000 0.988 315 V HN 1.140 nan 8.190 nan 0.000 0.431 316 A N 5.871 128.920 122.820 0.380 0.000 2.343 316 A HA 0.892 5.206 4.320 -0.010 0.000 0.308 316 A C -0.967 176.719 177.584 0.170 0.000 1.092 316 A CA -0.462 51.766 52.037 0.319 0.000 0.751 316 A CB 0.951 20.160 19.000 0.348 0.000 1.203 316 A HN 0.766 nan 8.150 nan 0.000 0.452 317 I N 2.975 123.615 120.570 0.117 0.000 2.339 317 I HA 0.376 4.540 4.170 -0.010 0.000 0.290 317 I C -0.813 175.347 176.117 0.072 0.000 0.994 317 I CA -0.206 61.147 61.300 0.087 0.000 1.191 317 I CB 1.457 39.500 38.000 0.071 0.000 1.343 317 I HN 0.498 nan 8.210 nan 0.000 0.458 318 I N 7.022 127.645 120.570 0.089 0.000 2.362 318 I HA 0.324 4.488 4.170 -0.010 0.000 0.289 318 I C -0.116 176.102 176.117 0.168 0.000 0.994 318 I CA -0.594 60.764 61.300 0.097 0.000 1.158 318 I CB 1.078 39.122 38.000 0.074 0.000 1.315 318 I HN 0.402 nan 8.210 nan 0.000 0.451 319 K N 6.591 127.065 120.400 0.124 0.000 2.172 319 K HA 0.542 4.855 4.320 -0.010 0.000 0.276 319 K C -1.169 175.528 176.600 0.161 0.000 1.013 319 K CA -0.552 55.791 56.287 0.093 0.000 0.913 319 K CB 1.604 34.114 32.500 0.017 0.000 1.055 319 K HN 0.558 nan 8.250 nan 0.000 0.461 320 Y N -1.777 118.524 120.300 0.001 0.000 2.689 320 Y HA 0.703 5.247 4.550 -0.010 0.000 0.333 320 Y C -1.607 174.293 175.900 -0.000 0.000 1.190 320 Y CA -1.488 56.612 58.100 0.000 0.000 1.063 320 Y CB 1.396 39.857 38.460 0.002 0.000 1.294 320 Y HN 0.419 nan 8.280 nan 0.000 0.466 321 A N 1.392 124.298 122.820 0.143 0.000 2.605 321 A HA 0.813 5.127 4.320 -0.010 0.000 0.293 321 A C -0.895 176.792 177.584 0.172 0.000 1.216 321 A CA -0.235 51.838 52.037 0.060 0.000 0.742 321 A CB -0.198 18.816 19.000 0.024 0.000 1.170 321 A HN 1.370 nan 8.150 nan 0.000 0.443 322 A N 1.544 124.507 122.820 0.239 0.000 2.327 322 A HA 0.580 4.894 4.320 -0.010 0.000 0.283 322 A C 1.405 179.047 177.584 0.097 0.000 1.127 322 A CA 0.215 52.374 52.037 0.204 0.000 0.810 322 A CB 0.339 19.509 19.000 0.283 0.000 1.066 322 A HN 1.758 nan 8.150 nan 0.000 0.492 323 S N 1.606 117.344 115.700 0.064 0.000 2.402 323 S HA -0.023 4.441 4.470 -0.010 0.000 0.229 323 S C 0.667 175.286 174.600 0.032 0.000 1.021 323 S CA 1.235 59.457 58.200 0.037 0.000 0.974 323 S CB -0.481 62.733 63.200 0.024 0.000 0.800 323 S HN 0.913 nan 8.310 nan 0.000 0.484 324 K N -0.412 120.011 120.400 0.038 0.000 2.533 324 K HA 0.475 4.789 4.320 -0.010 0.000 0.284 324 K C -1.525 175.099 176.600 0.040 0.000 1.025 324 K CA -1.200 55.106 56.287 0.031 0.000 0.900 324 K CB 1.152 33.663 32.500 0.018 0.000 1.519 324 K HN -0.084 nan 8.250 nan 0.000 0.432 325 K N 0.316 120.735 120.400 0.032 0.000 2.249 325 K HA 0.504 4.818 4.320 -0.010 0.000 0.280 325 K C -0.512 176.098 176.600 0.017 0.000 1.033 325 K CA 0.140 56.446 56.287 0.033 0.000 0.946 325 K CB 0.966 33.482 32.500 0.026 0.000 1.005 325 K HN 0.819 nan 8.250 nan 0.000 0.469 326 G N 2.600 111.407 108.800 0.012 0.000 2.341 326 G HA2 0.157 4.111 3.960 -0.010 0.000 0.299 326 G HA3 0.157 4.111 3.960 -0.010 0.000 0.299 326 G C -1.717 173.173 174.900 -0.017 0.000 1.274 326 G CA -0.813 44.285 45.100 -0.004 0.000 0.853 326 G HN 0.458 nan 8.290 nan 0.000 0.493 327 K N -0.513 119.870 120.400 -0.028 0.000 2.235 327 K HA 0.606 4.920 4.320 -0.010 0.000 0.266 327 K C -1.115 175.455 176.600 -0.050 0.000 0.980 327 K CA -0.398 55.864 56.287 -0.042 0.000 0.849 327 K CB 1.728 34.200 32.500 -0.047 0.000 1.098 327 K HN 0.437 nan 8.250 nan 0.000 0.445 328 c N 2.326 120.887 118.600 -0.065 0.000 2.456 328 c HA 0.606 5.170 4.570 -0.010 0.000 0.325 328 c C 0.361 174.416 174.090 -0.059 0.000 1.217 328 c CA -0.759 55.529 56.329 -0.069 0.000 1.687 328 c CB 1.026 43.473 42.510 -0.104 0.000 2.270 328 c HN 0.895 nan 8.230 nan 0.000 0.499 329 A N 2.772 125.567 122.820 -0.041 0.000 2.363 329 A HA 0.619 4.933 4.320 -0.010 0.000 0.270 329 A C -0.450 177.134 177.584 -0.000 0.000 1.121 329 A CA -0.115 51.908 52.037 -0.022 0.000 0.800 329 A CB 0.270 19.259 19.000 -0.018 0.000 1.052 329 A HN 0.776 nan 8.150 nan 0.000 0.493 330 V N 4.363 124.290 119.914 0.021 0.000 2.384 330 V HA 0.452 4.566 4.120 -0.010 0.000 0.287 330 V C -0.065 176.101 176.094 0.120 0.000 1.020 330 V CA -0.345 61.980 62.300 0.041 0.000 0.850 330 V CB 0.952 32.778 31.823 0.005 0.000 0.987 330 V HN 0.974 nan 8.190 nan 0.000 0.436 331 H N 2.489 121.566 119.070 0.012 0.000 2.974 331 H HA 0.389 4.939 4.556 -0.010 0.000 0.366 331 H C -0.948 174.405 175.328 0.041 0.000 1.155 331 H CA -0.313 55.753 56.048 0.029 0.000 1.186 331 H CB 2.506 32.286 29.762 0.031 0.000 1.799 331 H HN 0.609 nan 8.280 nan 0.000 0.541 332 S N 4.085 119.546 115.700 -0.399 0.000 2.465 332 S HA 0.126 4.590 4.470 -0.010 0.000 0.279 332 S C 1.313 175.864 174.600 -0.082 0.000 1.201 332 S CA -0.711 57.381 58.200 -0.181 0.000 1.053 332 S CB 0.308 63.376 63.200 -0.221 0.000 0.953 332 S HN 0.549 nan 8.310 nan 0.000 0.488 333 M N 3.388 123.038 119.600 0.083 0.000 2.492 333 M HA 0.043 4.517 4.480 -0.010 0.000 0.262 333 M C 0.659 177.015 176.300 0.093 0.000 1.090 333 M CA 0.658 56.038 55.300 0.133 0.000 1.110 333 M CB -1.337 31.335 32.600 0.120 0.000 1.407 333 M HN 0.478 nan 8.290 nan 0.000 0.470 334 T N 1.683 116.277 114.554 0.065 0.000 2.771 334 T HA 0.216 4.560 4.350 -0.010 0.000 0.291 334 T C 1.188 175.895 174.700 0.012 0.000 0.954 334 T CA -0.470 61.662 62.100 0.054 0.000 1.045 334 T CB 0.894 69.815 68.868 0.087 0.000 0.917 334 T HN 0.202 nan 8.240 nan 0.000 0.484 335 N N 2.257 120.973 118.700 0.027 0.000 2.453 335 N HA -0.078 4.656 4.740 -0.010 0.000 0.183 335 N C 1.975 177.484 175.510 -0.002 0.000 1.041 335 N CA 0.586 53.649 53.050 0.022 0.000 0.900 335 N CB -0.104 38.408 38.487 0.041 0.000 0.961 335 N HN 0.705 nan 8.380 nan 0.000 0.443 336 A N 0.943 123.756 122.820 -0.013 0.000 1.969 336 A HA -0.005 4.308 4.320 -0.010 0.000 0.218 336 A C 1.250 178.794 177.584 -0.068 0.000 1.169 336 A CA 0.791 52.812 52.037 -0.027 0.000 0.635 336 A CB -0.227 18.765 19.000 -0.014 0.000 0.810 336 A HN 0.161 nan 8.150 nan 0.000 0.445 337 V N -1.776 118.056 119.914 -0.135 0.000 2.667 337 V HA 0.747 4.861 4.120 -0.010 0.000 0.308 337 V C -0.805 175.191 176.094 -0.163 0.000 1.048 337 V CA -0.238 61.928 62.300 -0.223 0.000 0.928 337 V CB 1.843 33.307 31.823 -0.598 0.000 1.004 337 V HN 0.155 nan 8.190 nan 0.000 0.444 338 T N 6.572 121.089 114.554 -0.060 0.000 2.841 338 T HA 0.617 4.961 4.350 -0.010 0.000 0.285 338 T C -0.358 174.466 174.700 0.207 0.000 0.991 338 T CA -0.154 61.965 62.100 0.032 0.000 0.966 338 T CB 1.201 70.114 68.868 0.074 0.000 0.962 338 T HN 0.694 nan 8.240 nan 0.000 0.438 339 I N 2.699 123.327 120.570 0.096 0.000 2.396 339 I HA 0.365 4.529 4.170 -0.010 0.000 0.292 339 I C 1.892 177.975 176.117 -0.056 0.000 0.999 339 I CA -0.736 60.608 61.300 0.074 0.000 1.310 339 I CB 1.211 39.214 38.000 0.005 0.000 1.404 339 I HN 0.605 nan 8.210 nan 0.000 0.496 340 R N 4.486 124.708 120.500 -0.463 0.000 2.070 340 R HA -0.090 4.243 4.340 -0.010 0.000 0.233 340 R C 0.391 176.471 176.300 -0.366 0.000 1.137 340 R CA 1.149 56.705 56.100 -0.907 0.000 0.945 340 R CB 0.137 29.671 30.300 -1.278 0.000 0.845 340 R HN 0.707 nan 8.270 nan 0.000 0.430 341 E N -0.489 119.575 120.200 -0.226 0.000 2.301 341 E HA 0.186 4.529 4.350 -0.010 0.000 0.275 341 E C -0.265 176.300 176.600 -0.058 0.000 1.030 341 E CA 0.242 56.569 56.400 -0.122 0.000 0.852 341 E CB 1.748 31.390 29.700 -0.096 0.000 1.060 341 E HN 0.251 nan 8.360 nan 0.000 0.401 342 A N 2.764 125.563 122.820 -0.034 0.000 2.063 342 A HA 0.034 4.348 4.320 -0.010 0.000 0.211 342 A C 0.699 178.275 177.584 -0.012 0.000 1.177 342 A CA 0.398 52.436 52.037 0.002 0.000 0.759 342 A CB 0.198 19.206 19.000 0.013 0.000 0.857 342 A HN 0.690 nan 8.150 nan 0.000 0.468 343 E N -0.171 120.009 120.200 -0.033 0.000 2.290 343 E HA 0.535 4.879 4.350 -0.010 0.000 0.274 343 E C -1.603 174.970 176.600 -0.046 0.000 0.889 343 E CA -0.670 55.704 56.400 -0.043 0.000 0.760 343 E CB 1.637 31.304 29.700 -0.054 0.000 1.206 343 E HN 0.422 nan 8.360 nan 0.000 0.419 344 I N -0.213 120.326 120.570 -0.052 0.000 2.892 344 I HA 0.545 4.709 4.170 -0.010 0.000 0.306 344 I C -0.683 175.403 176.117 -0.052 0.000 1.078 344 I CA -0.776 60.494 61.300 -0.049 0.000 1.032 344 I CB 2.008 39.977 38.000 -0.051 0.000 1.229 344 I HN 0.393 nan 8.210 nan 0.000 0.435 345 E N 3.289 123.472 120.200 -0.029 0.000 2.130 345 E HA 0.489 4.833 4.350 -0.010 0.000 0.284 345 E C -0.861 175.743 176.600 0.006 0.000 1.018 345 E CA -0.857 55.534 56.400 -0.014 0.000 0.817 345 E CB 1.302 31.003 29.700 0.001 0.000 1.078 345 E HN 0.651 nan 8.360 nan 0.000 0.396 346 V N 1.873 121.783 119.914 -0.007 0.000 2.539 346 V HA 0.405 4.519 4.120 -0.010 0.000 0.292 346 V C 0.336 176.515 176.094 0.142 0.000 1.045 346 V CA -0.463 61.866 62.300 0.049 0.000 0.945 346 V CB 1.703 33.459 31.823 -0.111 0.000 0.993 346 V HN 0.777 nan 8.190 nan 0.000 0.464 347 E N 3.479 123.835 120.200 0.260 0.000 2.625 347 E HA 0.549 4.892 4.350 -0.010 0.000 0.185 347 E C 0.989 177.664 176.600 0.126 0.000 1.085 347 E CA 1.165 57.651 56.400 0.142 0.000 1.137 347 E CB 0.787 30.540 29.700 0.087 0.000 1.687 347 E HN 0.948 nan 8.360 nan 0.000 0.512 348 G N 0.164 109.008 108.800 0.073 0.000 3.504 348 G HA2 0.051 4.005 3.960 -0.010 0.000 0.162 348 G HA3 0.051 4.005 3.960 -0.010 0.000 0.162 348 G C -0.833 173.965 174.900 -0.170 0.000 1.311 348 G CA 0.012 45.113 45.100 0.002 0.000 1.322 348 G HN 0.258 nan 8.290 nan 0.000 0.738 349 N N 1.312 119.899 118.700 -0.189 0.000 3.209 349 N HA 0.288 5.021 4.740 -0.010 0.000 0.309 349 N C -0.188 175.127 175.510 -0.325 0.000 1.384 349 N CA 0.174 53.072 53.050 -0.254 0.000 1.173 349 N CB 1.351 39.758 38.487 -0.133 0.000 1.460 349 N HN 0.249 nan 8.380 nan 0.000 0.534 350 S N 0.502 115.855 115.700 -0.579 0.000 2.776 350 S HA 0.419 4.883 4.470 -0.010 0.000 0.306 350 S C -0.914 173.373 174.600 -0.522 0.000 1.114 350 S CA -0.587 57.352 58.200 -0.433 0.000 0.973 350 S CB 1.334 64.400 63.200 -0.223 0.000 1.250 350 S HN 0.570 nan 8.310 nan 0.000 0.549 351 Q N 0.935 120.660 119.800 -0.125 0.000 2.375 351 Q HA 0.699 5.033 4.340 -0.010 0.000 0.271 351 Q C -1.292 174.832 176.000 0.207 0.000 1.074 351 Q CA -1.045 54.800 55.803 0.070 0.000 0.808 351 Q CB 1.384 30.138 28.738 0.027 0.000 1.327 351 Q HN 0.586 nan 8.270 nan 0.000 0.441 352 L N -1.211 120.163 121.223 0.252 0.000 2.334 352 L HA 0.631 4.965 4.340 -0.010 0.000 0.273 352 L C -0.696 176.233 176.870 0.098 0.000 1.013 352 L CA -0.792 54.142 54.840 0.158 0.000 0.816 352 L CB 2.043 44.165 42.059 0.105 0.000 1.278 352 L HN 0.768 nan 8.230 nan 0.000 0.431 353 Q N 3.140 122.981 119.800 0.068 0.000 2.333 353 Q HA 0.687 5.021 4.340 -0.010 0.000 0.268 353 Q C -1.308 174.722 176.000 0.049 0.000 1.007 353 Q CA -0.719 55.121 55.803 0.062 0.000 0.810 353 Q CB 1.905 30.671 28.738 0.047 0.000 1.264 353 Q HN 0.828 nan 8.270 nan 0.000 0.452 354 I N -0.410 120.207 120.570 0.078 0.000 2.646 354 I HA 0.634 4.797 4.170 -0.010 0.000 0.299 354 I C -0.677 175.512 176.117 0.120 0.000 1.036 354 I CA -0.721 60.623 61.300 0.073 0.000 1.074 354 I CB 2.496 40.544 38.000 0.080 0.000 1.258 354 I HN 0.235 nan 8.210 nan 0.000 0.430 355 S N 4.240 119.962 115.700 0.037 0.000 2.451 355 S HA 0.767 5.231 4.470 -0.010 0.000 0.301 355 S C -0.719 173.949 174.600 0.114 0.000 1.116 355 S CA -0.515 57.693 58.200 0.013 0.000 1.093 355 S CB 0.900 64.025 63.200 -0.125 0.000 1.017 355 S HN 0.577 nan 8.310 nan 0.000 0.482 356 F N -0.047 119.968 119.950 0.109 0.000 2.603 356 F HA 0.872 5.393 4.527 -0.010 0.000 0.317 356 F C -0.333 175.594 175.800 0.213 0.000 1.066 356 F CA -1.014 57.089 58.000 0.170 0.000 0.941 356 F CB 1.340 40.290 39.000 -0.083 0.000 1.291 356 F HN 0.416 nan 8.300 nan 0.000 0.472 357 S N 1.023 116.867 115.700 0.240 0.000 2.500 357 S HA 0.752 5.216 4.470 -0.010 0.000 0.301 357 S C -0.965 173.619 174.600 -0.028 0.000 1.092 357 S CA -0.152 57.983 58.200 -0.109 0.000 1.030 357 S CB 1.526 64.400 63.200 -0.543 0.000 1.031 357 S HN 1.109 nan 8.310 nan 0.000 0.483 358 T N 2.057 116.595 114.554 -0.027 0.000 2.843 358 T HA 0.699 5.042 4.350 -0.010 0.000 0.302 358 T C 0.227 174.940 174.700 0.022 0.000 1.232 358 T CA 0.221 62.324 62.100 0.006 0.000 1.009 358 T CB 1.316 70.219 68.868 0.058 0.000 1.254 358 T HN 0.756 nan 8.240 nan 0.000 0.504 359 A N 1.754 124.573 122.820 -0.002 0.000 2.259 359 A HA 0.524 4.838 4.320 -0.010 0.000 0.213 359 A C 0.556 178.033 177.584 -0.177 0.000 1.209 359 A CA -0.045 51.982 52.037 -0.016 0.000 0.910 359 A CB -0.188 18.798 19.000 -0.024 0.000 0.946 359 A HN 0.645 nan 8.150 nan 0.000 0.497 360 L N -0.216 120.924 121.223 -0.138 0.000 2.426 360 L HA 0.318 4.652 4.340 -0.010 0.000 0.271 360 L C 1.701 178.409 176.870 -0.270 0.000 1.169 360 L CA -0.152 54.578 54.840 -0.184 0.000 0.836 360 L CB 1.026 43.052 42.059 -0.054 0.000 1.112 360 L HN 0.280 nan 8.230 nan 0.000 0.465 361 A N 1.742 124.381 122.820 -0.302 0.000 1.874 361 A HA 0.004 4.317 4.320 -0.010 0.000 0.214 361 A C 1.129 178.694 177.584 -0.031 0.000 1.189 361 A CA 0.710 52.652 52.037 -0.158 0.000 0.615 361 A CB -0.044 18.893 19.000 -0.105 0.000 0.830 361 A HN 0.631 nan 8.150 nan 0.000 0.443 362 S N 0.741 116.428 115.700 -0.021 0.000 2.543 362 S HA 0.575 5.039 4.470 -0.010 0.000 0.299 362 S C -0.184 174.444 174.600 0.046 0.000 1.125 362 S CA -0.149 58.061 58.200 0.016 0.000 1.098 362 S CB 0.779 63.988 63.200 0.016 0.000 1.063 362 S HN 0.641 nan 8.310 nan 0.000 0.493 363 A N 3.059 125.937 122.820 0.097 0.000 2.316 363 A HA 0.506 4.820 4.320 -0.010 0.000 0.311 363 A C 0.048 177.732 177.584 0.167 0.000 1.339 363 A CA -0.479 51.669 52.037 0.185 0.000 0.960 363 A CB 0.094 19.281 19.000 0.311 0.000 1.152 363 A HN 0.585 nan 8.150 nan 0.000 0.547 364 E N 2.429 122.697 120.200 0.114 0.000 2.121 364 E HA 0.558 4.902 4.350 -0.010 0.000 0.255 364 E C -1.047 175.560 176.600 0.011 0.000 0.906 364 E CA -0.132 56.259 56.400 -0.015 0.000 0.745 364 E CB 0.223 29.967 29.700 0.074 0.000 1.155 364 E HN 0.534 nan 8.360 nan 0.000 0.424 365 F N 0.309 120.074 119.950 -0.308 0.000 2.603 365 F HA 0.708 5.229 4.527 -0.010 0.000 0.317 365 F C -0.566 175.061 175.800 -0.288 0.000 1.066 365 F CA -1.421 56.427 58.000 -0.252 0.000 0.941 365 F CB 1.226 40.080 39.000 -0.244 0.000 1.291 365 F HN -0.041 nan 8.300 nan 0.000 0.472 366 R N 1.429 121.949 120.500 0.034 0.000 2.393 366 R HA 0.729 5.063 4.340 -0.010 0.000 0.310 366 R C -1.546 174.797 176.300 0.072 0.000 0.968 366 R CA -1.000 55.104 56.100 0.006 0.000 0.867 366 R CB 2.046 32.384 30.300 0.064 0.000 1.124 366 R HN 0.605 nan 8.270 nan 0.000 0.450 367 V N 3.043 122.972 119.914 0.024 0.000 2.409 367 V HA 0.232 4.346 4.120 -0.010 0.000 0.291 367 V C -0.304 175.814 176.094 0.040 0.000 1.020 367 V CA -0.675 61.655 62.300 0.050 0.000 0.848 367 V CB 1.449 33.295 31.823 0.039 0.000 0.990 367 V HN 0.692 nan 8.190 nan 0.000 0.430 368 Q N 3.874 123.713 119.800 0.065 0.000 2.360 368 Q HA 0.508 4.842 4.340 -0.010 0.000 0.254 368 Q C -1.307 174.713 176.000 0.034 0.000 0.975 368 Q CA -0.374 55.463 55.803 0.056 0.000 0.912 368 Q CB 1.553 30.342 28.738 0.085 0.000 1.212 368 Q HN 0.647 nan 8.270 nan 0.000 0.452 369 V N 4.845 124.756 119.914 -0.006 0.000 2.311 369 V HA 0.205 4.319 4.120 -0.010 0.000 0.275 369 V C 0.741 176.806 176.094 -0.048 0.000 1.022 369 V CA -0.572 61.699 62.300 -0.048 0.000 0.830 369 V CB 0.025 31.782 31.823 -0.110 0.000 1.012 369 V HN 1.152 nan 8.190 nan 0.000 0.452 370 c N 3.874 122.452 118.600 -0.037 0.000 0.296 370 c HA -0.287 4.276 4.570 -0.010 0.000 0.022 370 c C 2.444 176.528 174.090 -0.010 0.000 0.198 370 c CA 1.283 57.596 56.329 -0.027 0.000 0.507 370 c CB -1.628 40.859 42.510 -0.039 0.000 3.212 370 c HN 0.875 nan 8.230 nan 0.000 1.117 371 S N -0.213 115.482 115.700 -0.010 0.000 2.524 371 S HA 0.169 4.633 4.470 -0.010 0.000 0.215 371 S C 0.211 174.813 174.600 0.002 0.000 0.986 371 S CA 0.798 58.997 58.200 -0.003 0.000 0.911 371 S CB 0.362 63.557 63.200 -0.008 0.000 0.805 371 S HN 0.808 nan 8.310 nan 0.000 0.501 372 T N 2.524 117.078 114.554 0.000 0.000 2.867 372 T HA 0.445 4.789 4.350 -0.010 0.000 0.282 372 T C -0.422 174.285 174.700 0.011 0.000 1.000 372 T CA -0.491 61.613 62.100 0.006 0.000 1.042 372 T CB 1.643 70.515 68.868 0.007 0.000 0.973 372 T HN 0.130 nan 8.240 nan 0.000 0.465 373 Q N 1.044 120.855 119.800 0.019 0.000 2.235 373 Q HA 0.713 5.047 4.340 -0.010 0.000 0.256 373 Q C -1.079 174.935 176.000 0.023 0.000 0.951 373 Q CA -0.812 55.007 55.803 0.026 0.000 0.890 373 Q CB 2.455 31.215 28.738 0.037 0.000 1.279 373 Q HN 0.430 nan 8.270 nan 0.000 0.444 374 V N 2.417 122.339 119.914 0.014 0.000 2.656 374 V HA 0.246 4.360 4.120 -0.010 0.000 0.307 374 V C -1.133 174.946 176.094 -0.024 0.000 1.051 374 V CA -0.570 61.734 62.300 0.006 0.000 0.893 374 V CB 1.750 33.572 31.823 -0.002 0.000 0.999 374 V HN 0.818 nan 8.190 nan 0.000 0.426 375 H N 5.725 124.729 119.070 -0.109 0.000 2.620 375 H HA 0.372 4.922 4.556 -0.010 0.000 0.313 375 H C -1.053 174.112 175.328 -0.271 0.000 1.075 375 H CA -0.096 55.849 56.048 -0.172 0.000 1.397 375 H CB 0.983 30.673 29.762 -0.119 0.000 1.446 375 H HN 0.747 nan 8.280 nan 0.000 0.493 376 c N 4.609 122.651 118.600 -0.930 0.000 2.322 376 c HA 0.574 5.138 4.570 -0.010 0.000 0.324 376 c C 0.278 173.796 174.090 -0.955 0.000 1.284 376 c CA -0.731 55.030 56.329 -0.947 0.000 1.606 376 c CB 0.206 41.860 42.510 -1.427 0.000 2.251 376 c HN 0.857 nan 8.230 nan 0.000 0.502 377 A N 2.782 125.337 122.820 -0.443 0.000 2.249 377 A HA 0.823 5.137 4.320 -0.010 0.000 0.314 377 A C -0.126 177.388 177.584 -0.117 0.000 1.290 377 A CA -0.163 51.746 52.037 -0.212 0.000 0.893 377 A CB 0.408 19.389 19.000 -0.032 0.000 1.165 377 A HN 1.264 nan 8.150 nan 0.000 0.530 378 A N 2.296 125.093 122.820 -0.037 0.000 2.393 378 A HA 0.698 5.012 4.320 -0.010 0.000 0.306 378 A C -0.459 177.171 177.584 0.077 0.000 1.050 378 A CA -0.414 51.682 52.037 0.098 0.000 0.724 378 A CB 1.112 20.301 19.000 0.315 0.000 1.248 378 A HN 0.752 nan 8.150 nan 0.000 0.424 379 E N 2.249 122.466 120.200 0.028 0.000 2.546 379 E HA 0.323 4.667 4.350 -0.010 0.000 0.227 379 E C -0.955 175.471 176.600 -0.290 0.000 1.009 379 E CA -0.313 56.043 56.400 -0.075 0.000 0.813 379 E CB 0.326 30.003 29.700 -0.038 0.000 1.269 379 E HN 0.753 nan 8.360 nan 0.000 0.432 380 c N 2.362 120.874 118.600 -0.147 0.000 2.601 380 c HA 0.310 4.874 4.570 -0.010 0.000 0.409 380 c C 0.392 174.372 174.090 -0.184 0.000 1.293 380 c CA -0.439 55.817 56.329 -0.121 0.000 2.101 380 c CB -0.667 41.924 42.510 0.135 0.000 2.639 380 c HN 0.651 nan 8.230 nan 0.000 0.592 381 H N 1.250 120.379 119.070 0.099 0.000 2.533 381 H HA 0.434 4.984 4.556 -0.010 0.000 0.343 381 H C -2.397 172.744 175.328 -0.312 0.000 1.160 381 H CA -1.593 54.458 56.048 0.005 0.000 1.218 381 H CB 0.561 30.316 29.762 -0.013 0.000 1.566 381 H HN 0.420 nan 8.280 nan 0.000 0.522 382 P HA 0.046 nan 4.420 nan 0.000 0.271 382 P C -2.320 174.803 177.300 -0.296 0.000 1.218 382 P CA -1.044 61.792 63.100 -0.441 0.000 0.780 382 P CB 0.183 31.831 31.700 -0.088 0.000 0.901 383 P HA 0.204 nan 4.420 nan 0.000 0.279 383 P C 0.568 177.762 177.300 -0.177 0.000 1.276 383 P CA -0.581 62.397 63.100 -0.202 0.000 0.801 383 P CB 0.945 32.535 31.700 -0.184 0.000 1.127 384 K N -0.565 119.763 120.400 -0.119 0.000 2.057 384 K HA -0.013 4.300 4.320 -0.010 0.000 0.206 384 K C -0.068 176.478 176.600 -0.091 0.000 1.050 384 K CA 1.089 57.324 56.287 -0.086 0.000 0.935 384 K CB -0.438 32.034 32.500 -0.046 0.000 0.715 384 K HN 0.331 nan 8.250 nan 0.000 0.439 385 D N 0.860 121.207 120.400 -0.087 0.000 2.177 385 D HA 0.107 4.741 4.640 -0.010 0.000 0.247 385 D C 0.551 176.795 176.300 -0.094 0.000 1.063 385 D CA -0.353 53.622 54.000 -0.041 0.000 0.867 385 D CB 1.129 41.922 40.800 -0.011 0.000 1.168 385 D HN 0.202 nan 8.370 nan 0.000 0.445 386 H N 0.541 119.606 119.070 -0.009 0.000 2.512 386 H HA 0.088 4.638 4.556 -0.010 0.000 0.279 386 H C 0.339 175.664 175.328 -0.005 0.000 0.999 386 H CA 0.539 56.586 56.048 -0.002 0.000 1.283 386 H CB 1.077 30.839 29.762 0.000 0.000 1.421 386 H HN 0.255 nan 8.280 nan 0.000 0.554 387 I N 1.377 122.004 120.570 0.094 0.000 2.433 387 I HA 0.211 4.375 4.170 -0.010 0.000 0.292 387 I C -0.013 176.108 176.117 0.005 0.000 1.001 387 I CA -0.661 60.662 61.300 0.039 0.000 1.119 387 I CB 2.349 40.364 38.000 0.025 0.000 1.289 387 I HN -0.239 nan 8.210 nan 0.000 0.438 388 V N 6.097 126.006 119.914 -0.009 0.000 2.823 388 V HA 0.384 4.498 4.120 -0.010 0.000 0.312 388 V C 0.540 176.581 176.094 -0.090 0.000 1.072 388 V CA -0.660 61.625 62.300 -0.024 0.000 0.937 388 V CB 2.269 34.106 31.823 0.023 0.000 1.013 388 V HN 0.926 nan 8.190 nan 0.000 0.430 389 N N 3.384 121.947 118.700 -0.228 0.000 2.362 389 N HA 0.166 4.900 4.740 -0.010 0.000 0.204 389 N C -0.878 174.261 175.510 -0.618 0.000 1.166 389 N CA 0.090 52.889 53.050 -0.418 0.000 0.831 389 N CB -0.032 38.170 38.487 -0.474 0.000 1.008 389 N HN 0.542 nan 8.380 nan 0.000 0.472 390 Y N -0.523 119.760 120.300 -0.029 0.000 2.492 390 Y HA 0.573 5.118 4.550 -0.008 0.000 0.346 390 Y C -2.220 173.656 175.900 -0.041 0.000 0.997 390 Y CA -2.389 55.688 58.100 -0.038 0.000 1.025 390 Y CB 1.402 39.830 38.460 -0.053 0.000 1.263 390 Y HN -0.047 nan 8.280 nan 0.000 0.454 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.133 63.100 0.054 0.000 0.800 391 P CB 0.000 31.732 31.700 0.053 0.000 0.726