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 2d3b_1_A DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 2.239 123.461 121.223 -0.001 0.000 2.162 4 L HA 0.164 4.505 4.340 0.000 0.000 0.205 4 L C 2.724 179.595 176.870 0.001 0.000 1.086 4 L CA 2.908 57.748 54.840 -0.001 0.000 0.778 4 L CB -0.388 41.669 42.059 -0.003 0.000 0.928 4 L HN 0.911 nan 8.230 nan 0.000 0.446 5 T N -5.077 109.477 114.554 0.000 0.000 3.085 5 T HA -0.057 4.293 4.350 0.000 0.000 0.263 5 T C 1.375 176.077 174.700 0.003 0.000 1.127 5 T CA 0.672 62.773 62.100 0.002 0.000 1.103 5 T CB -0.400 68.468 68.868 -0.001 0.000 0.921 5 T HN 0.204 nan 8.240 nan 0.000 0.510 6 D N 1.345 121.747 120.400 0.003 0.000 2.224 6 D HA 0.085 4.725 4.640 0.000 0.000 0.205 6 D C 1.931 178.235 176.300 0.007 0.000 0.965 6 D CA 0.690 54.692 54.000 0.004 0.000 0.852 6 D CB 0.008 40.810 40.800 0.003 0.000 0.947 6 D HN 0.419 nan 8.370 nan 0.000 0.494 7 L N 0.013 121.241 121.223 0.008 0.000 2.168 7 L HA -0.023 4.317 4.340 0.000 0.000 0.203 7 L C 2.440 179.319 176.870 0.015 0.000 1.078 7 L CA 0.254 55.101 54.840 0.011 0.000 0.780 7 L CB -0.185 41.879 42.059 0.010 0.000 0.939 7 L HN -0.142 nan 8.230 nan 0.000 0.451 8 V N 0.226 120.149 119.914 0.015 0.000 2.490 8 V HA -0.221 3.899 4.120 0.000 0.000 0.250 8 V C 1.455 177.565 176.094 0.026 0.000 1.061 8 V CA 1.513 63.826 62.300 0.021 0.000 1.064 8 V CB -0.559 31.274 31.823 0.018 0.000 0.670 8 V HN 0.496 nan 8.190 nan 0.000 0.461 9 N N -0.229 118.481 118.700 0.017 0.000 2.235 9 N HA 0.235 4.975 4.740 0.000 0.000 0.209 9 N C 0.273 175.791 175.510 0.014 0.000 1.122 9 N CA -0.020 53.038 53.050 0.014 0.000 0.845 9 N CB 0.262 38.751 38.487 0.004 0.000 1.004 9 N HN 0.384 nan 8.380 nan 0.000 0.499 10 L N 1.348 122.581 121.223 0.017 0.000 2.525 10 L HA -0.024 4.316 4.340 0.000 0.000 0.278 10 L C 0.817 177.698 176.870 0.019 0.000 1.218 10 L CA 0.200 55.049 54.840 0.016 0.000 0.878 10 L CB 0.261 42.331 42.059 0.017 0.000 1.127 10 L HN 0.005 nan 8.230 nan 0.000 0.492 11 N N 3.528 122.238 118.700 0.017 0.000 2.406 11 N HA 0.138 4.878 4.740 0.000 0.000 0.251 11 N C 0.625 176.146 175.510 0.019 0.000 1.069 11 N CA 0.023 53.084 53.050 0.019 0.000 0.947 11 N CB 1.084 39.580 38.487 0.016 0.000 1.111 11 N HN 0.539 nan 8.380 nan 0.000 0.497 12 L N 1.742 122.980 121.223 0.023 0.000 2.341 12 L HA -0.030 4.310 4.340 0.000 0.000 0.214 12 L C 1.896 178.776 176.870 0.018 0.000 1.115 12 L CA 0.347 55.200 54.840 0.021 0.000 0.820 12 L CB -0.089 41.985 42.059 0.026 0.000 0.944 12 L HN 0.459 nan 8.230 nan 0.000 0.452 13 S N 0.210 115.921 115.700 0.019 0.000 2.402 13 S HA -0.195 4.275 4.470 0.000 0.000 0.233 13 S C 1.272 175.879 174.600 0.011 0.000 1.030 13 S CA 1.528 59.738 58.200 0.015 0.000 1.003 13 S CB -0.300 62.910 63.200 0.017 0.000 0.813 13 S HN 0.490 nan 8.310 nan 0.000 0.477 14 D N 0.602 121.008 120.400 0.011 0.000 2.312 14 D HA 0.006 4.646 4.640 0.000 0.000 0.211 14 D C 1.591 177.896 176.300 0.007 0.000 0.964 14 D CA 1.036 55.041 54.000 0.008 0.000 0.877 14 D CB -0.266 40.539 40.800 0.008 0.000 0.924 14 D HN 0.439 nan 8.370 nan 0.000 0.515 15 T N -1.740 112.819 114.554 0.009 0.000 3.098 15 T HA 0.107 4.457 4.350 0.000 0.000 0.246 15 T C 1.107 175.811 174.700 0.007 0.000 0.983 15 T CA 0.517 62.621 62.100 0.008 0.000 1.094 15 T CB 0.680 69.553 68.868 0.009 0.000 1.035 15 T HN 0.278 nan 8.240 nan 0.000 0.456 16 T N -0.400 114.159 114.554 0.008 0.000 2.716 16 T HA 0.484 4.834 4.350 0.000 0.000 0.286 16 T C -0.130 174.574 174.700 0.006 0.000 1.052 16 T CA -0.708 61.395 62.100 0.006 0.000 1.024 16 T CB 2.136 71.007 68.868 0.005 0.000 1.349 16 T HN -0.023 nan 8.240 nan 0.000 0.525 17 E N -0.065 120.137 120.200 0.004 0.000 2.400 17 E HA 0.127 4.477 4.350 0.000 0.000 0.195 17 E C 0.280 176.883 176.600 0.004 0.000 1.012 17 E CA -0.003 56.399 56.400 0.003 0.000 0.875 17 E CB 0.189 29.888 29.700 -0.001 0.000 0.859 17 E HN 0.447 nan 8.360 nan 0.000 0.498 18 K N 0.870 121.272 120.400 0.004 0.000 2.455 18 K HA 0.058 4.378 4.320 0.000 0.000 0.269 18 K C -0.393 176.214 176.600 0.013 0.000 0.972 18 K CA 0.389 56.678 56.287 0.004 0.000 0.938 18 K CB 0.455 32.957 32.500 0.003 0.000 0.931 18 K HN -0.121 nan 8.250 nan 0.000 0.507 19 I N 1.830 122.408 120.570 0.013 0.000 2.730 19 I HA 0.325 4.495 4.170 0.000 0.000 0.298 19 I C -0.802 175.336 176.117 0.036 0.000 1.089 19 I CA -0.543 60.773 61.300 0.027 0.000 1.041 19 I CB 1.940 39.954 38.000 0.024 0.000 1.235 19 I HN 0.413 nan 8.210 nan 0.000 0.423 20 I N 4.912 125.517 120.570 0.059 0.000 2.339 20 I HA 0.614 4.784 4.170 0.000 0.000 0.290 20 I C -0.135 176.050 176.117 0.114 0.000 0.994 20 I CA -0.464 60.884 61.300 0.080 0.000 1.191 20 I CB 1.437 39.491 38.000 0.091 0.000 1.343 20 I HN 0.611 nan 8.210 nan 0.000 0.458 21 A N 5.145 128.049 122.820 0.140 0.000 2.288 21 A HA 0.565 4.885 4.320 0.000 0.000 0.320 21 A C -0.402 177.389 177.584 0.345 0.000 1.217 21 A CA -0.461 51.710 52.037 0.224 0.000 0.840 21 A CB 0.820 19.990 19.000 0.283 0.000 1.179 21 A HN 0.677 nan 8.150 nan 0.000 0.504 22 E N 2.217 122.605 120.200 0.313 0.000 2.035 22 E HA 0.416 4.766 4.350 0.000 0.000 0.271 22 E C -1.644 175.178 176.600 0.370 0.000 0.953 22 E CA -0.213 56.391 56.400 0.340 0.000 0.777 22 E CB 0.042 29.888 29.700 0.242 0.000 1.104 22 E HN 0.486 nan 8.360 nan 0.000 0.408 23 Y N 4.232 124.708 120.300 0.293 0.000 2.480 23 Y HA 0.251 4.802 4.550 0.000 0.000 0.341 23 Y C 0.240 176.306 175.900 0.276 0.000 1.031 23 Y CA -0.388 57.915 58.100 0.339 0.000 1.295 23 Y CB 0.366 39.162 38.460 0.560 0.000 1.162 23 Y HN 0.454 nan 8.280 nan 0.000 0.523 24 I N 4.769 125.464 120.570 0.207 0.000 2.377 24 I HA 0.341 4.511 4.170 0.000 0.000 0.293 24 I C -0.604 175.626 176.117 0.189 0.000 0.987 24 I CA -0.649 60.636 61.300 -0.025 0.000 1.185 24 I CB 0.919 38.718 38.000 -0.335 0.000 1.341 24 I HN 0.719 nan 8.210 nan 0.000 0.455 25 W N 5.931 127.157 121.300 -0.123 0.000 3.040 25 W HA 0.813 5.473 4.660 0.000 0.000 0.344 25 W C -1.964 174.416 176.519 -0.232 0.000 1.201 25 W CA -1.076 56.174 57.345 -0.158 0.000 1.119 25 W CB 0.392 29.768 29.460 -0.140 0.000 1.478 25 W HN 0.079 nan 8.180 nan 0.000 0.586 26 I N 2.414 122.944 120.570 -0.067 0.000 2.392 26 I HA 0.640 4.810 4.170 0.000 0.000 0.295 26 I C 0.862 176.978 176.117 -0.002 0.000 0.985 26 I CA -0.400 60.744 61.300 -0.259 0.000 1.221 26 I CB 1.238 38.938 38.000 -0.500 0.000 1.366 26 I HN 0.726 nan 8.210 nan 0.000 0.467 27 G N 2.717 111.469 108.800 -0.081 0.000 2.671 27 G HA2 0.413 4.373 3.960 0.000 0.000 0.275 27 G HA3 0.413 4.373 3.960 0.000 0.000 0.275 27 G C 0.984 175.911 174.900 0.045 0.000 1.368 27 G CA -0.128 44.998 45.100 0.043 0.000 1.044 27 G HN 0.758 nan 8.290 nan 0.000 0.543 28 G N -0.331 108.510 108.800 0.068 0.000 2.469 28 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 28 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 28 G C 2.078 177.000 174.900 0.037 0.000 1.136 28 G CA 2.172 47.305 45.100 0.055 0.000 0.759 28 G HN 1.104 nan 8.290 nan 0.000 0.562 29 S N -0.332 115.387 115.700 0.031 0.000 2.489 29 S HA 0.298 4.769 4.470 0.000 0.000 0.228 29 S C 2.052 176.680 174.600 0.047 0.000 0.995 29 S CA 1.073 59.295 58.200 0.037 0.000 0.934 29 S CB -0.270 62.953 63.200 0.039 0.000 0.771 29 S HN 1.672 nan 8.310 nan 0.000 0.522 30 G N 0.415 109.236 108.800 0.035 0.000 2.179 30 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 30 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 30 G C 0.529 175.496 174.900 0.113 0.000 0.977 30 G CA 0.608 45.736 45.100 0.048 0.000 0.641 30 G HN 0.492 nan 8.290 nan 0.000 0.533 31 M N 1.161 120.826 119.600 0.109 0.000 2.268 31 M HA 0.220 4.700 4.480 0.000 0.000 0.355 31 M C -0.356 176.033 176.300 0.148 0.000 0.938 31 M CA 0.295 55.711 55.300 0.193 0.000 1.025 31 M CB 0.514 33.204 32.600 0.150 0.000 1.773 31 M HN 0.459 nan 8.290 nan 0.000 0.613 32 D N 1.448 121.875 120.400 0.045 0.000 2.440 32 D HA 0.355 4.995 4.640 0.000 0.000 0.239 32 D C -0.557 175.686 176.300 -0.094 0.000 1.084 32 D CA -0.314 53.688 54.000 0.004 0.000 0.843 32 D CB 1.695 42.484 40.800 -0.018 0.000 1.097 32 D HN 0.141 nan 8.370 nan 0.000 0.531 33 L N 2.073 123.263 121.223 -0.055 0.000 2.397 33 L HA 0.356 4.696 4.340 0.000 0.000 0.271 33 L C 0.864 177.556 176.870 -0.298 0.000 1.148 33 L CA -0.325 54.426 54.840 -0.149 0.000 0.825 33 L CB 0.595 42.703 42.059 0.083 0.000 1.117 33 L HN 0.198 nan 8.230 nan 0.000 0.456 34 R N 1.773 121.877 120.500 -0.659 0.000 2.795 34 R HA 0.689 5.029 4.340 0.000 0.000 0.275 34 R C -1.061 174.574 176.300 -1.108 0.000 0.981 34 R CA -0.718 54.811 56.100 -0.951 0.000 0.917 34 R CB 2.162 31.590 30.300 -1.453 0.000 1.202 34 R HN 0.744 nan 8.270 nan 0.000 0.469 35 S N 0.370 115.666 115.700 -0.673 0.000 2.579 35 S HA 0.735 5.205 4.470 0.000 0.000 0.272 35 S C -1.010 173.571 174.600 -0.032 0.000 1.141 35 S CA -0.965 57.051 58.200 -0.307 0.000 0.843 35 S CB 2.686 65.872 63.200 -0.024 0.000 1.122 35 S HN 0.666 nan 8.310 nan 0.000 0.468 36 K N 0.025 120.576 120.400 0.253 0.000 2.522 36 K HA 0.897 5.217 4.320 0.000 0.000 0.275 36 K C -1.321 175.537 176.600 0.430 0.000 1.006 36 K CA -1.285 55.166 56.287 0.274 0.000 0.890 36 K CB 1.718 34.334 32.500 0.193 0.000 1.475 36 K HN 0.951 nan 8.250 nan 0.000 0.441 37 A N 1.130 124.189 122.820 0.398 0.000 2.386 37 A HA 0.719 5.039 4.320 0.000 0.000 0.311 37 A C -1.062 176.691 177.584 0.281 0.000 1.068 37 A CA -0.993 51.259 52.037 0.358 0.000 0.743 37 A CB 1.157 20.297 19.000 0.234 0.000 1.258 37 A HN 0.840 nan 8.150 nan 0.000 0.429 38 R N 0.450 120.976 120.500 0.042 0.000 2.807 38 R HA 0.753 5.094 4.340 0.000 0.000 0.276 38 R C -1.222 175.016 176.300 -0.103 0.000 0.979 38 R CA -0.489 55.491 56.100 -0.199 0.000 0.928 38 R CB 1.294 31.082 30.300 -0.852 0.000 1.191 38 R HN 0.431 nan 8.270 nan 0.000 0.471 39 T N 3.219 117.715 114.554 -0.097 0.000 2.780 39 T HA 0.353 4.703 4.350 0.000 0.000 0.294 39 T C 0.099 174.747 174.700 -0.085 0.000 0.949 39 T CA -0.475 61.593 62.100 -0.054 0.000 1.074 39 T CB 0.493 69.343 68.868 -0.030 0.000 0.910 39 T HN 0.287 nan 8.240 nan 0.000 0.501 40 L N 4.652 125.846 121.223 -0.047 0.000 2.342 40 L HA 0.379 4.719 4.340 0.000 0.000 0.271 40 L C -1.624 175.229 176.870 -0.028 0.000 1.008 40 L CA -2.682 52.130 54.840 -0.047 0.000 0.818 40 L CB 2.111 44.155 42.059 -0.025 0.000 1.296 40 L HN 0.346 nan 8.230 nan 0.000 0.427 41 P HA 0.000 nan 4.420 nan 0.000 0.221 41 P C 0.319 177.611 177.300 -0.013 0.000 1.150 41 P CA 0.497 63.584 63.100 -0.022 0.000 0.800 41 P CB 0.374 32.060 31.700 -0.025 0.000 0.787 42 G N -1.866 106.926 108.800 -0.012 0.000 2.645 42 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 42 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 42 G C -3.238 171.658 174.900 -0.006 0.000 1.415 42 G CA -1.292 43.803 45.100 -0.008 0.000 0.785 42 G HN -0.309 nan 8.290 nan 0.000 0.483 43 P HA 0.403 nan 4.420 nan 0.000 0.269 43 P C -0.623 176.670 177.300 -0.013 0.000 1.217 43 P CA -0.223 62.874 63.100 -0.006 0.000 0.783 43 P CB 1.051 32.746 31.700 -0.009 0.000 0.898 44 V N 0.753 120.657 119.914 -0.017 0.000 2.888 44 V HA 0.346 4.466 4.120 0.000 0.000 0.309 44 V C 0.484 176.554 176.094 -0.040 0.000 1.114 44 V CA -0.444 61.841 62.300 -0.026 0.000 0.940 44 V CB 1.995 33.803 31.823 -0.024 0.000 1.021 44 V HN 0.622 nan 8.190 nan 0.000 0.426 45 T N -0.701 113.825 114.554 -0.047 0.000 2.958 45 T HA 0.163 4.514 4.350 0.000 0.000 0.256 45 T C 0.046 174.703 174.700 -0.073 0.000 0.983 45 T CA 0.045 62.107 62.100 -0.063 0.000 0.924 45 T CB 0.278 69.111 68.868 -0.058 0.000 1.136 45 T HN 0.660 nan 8.240 nan 0.000 0.506 46 D N 2.030 122.394 120.400 -0.060 0.000 2.349 46 D HA 0.376 5.017 4.640 0.000 0.000 0.232 46 D C -1.817 174.446 176.300 -0.062 0.000 1.071 46 D CA -2.489 51.474 54.000 -0.060 0.000 0.832 46 D CB 1.874 42.646 40.800 -0.047 0.000 1.086 46 D HN -0.207 nan 8.370 nan 0.000 0.504 47 P HA -0.205 nan 4.420 nan 0.000 0.218 47 P C 0.778 178.047 177.300 -0.052 0.000 1.152 47 P CA 1.250 64.309 63.100 -0.068 0.000 0.857 47 P CB 0.088 31.750 31.700 -0.063 0.000 0.787 48 S N -2.194 113.477 115.700 -0.049 0.000 2.593 48 S HA 0.113 4.584 4.470 0.000 0.000 0.217 48 S C 1.247 175.818 174.600 -0.048 0.000 0.966 48 S CA 0.247 58.416 58.200 -0.052 0.000 0.914 48 S CB -0.428 62.741 63.200 -0.051 0.000 0.776 48 S HN 0.208 nan 8.310 nan 0.000 0.523 49 K N 0.625 121.001 120.400 -0.041 0.000 2.358 49 K HA 0.377 4.698 4.320 0.000 0.000 0.200 49 K C -0.316 176.269 176.600 -0.025 0.000 1.030 49 K CA -0.101 56.166 56.287 -0.034 0.000 1.097 49 K CB 0.286 32.766 32.500 -0.033 0.000 0.862 49 K HN 0.350 nan 8.250 nan 0.000 0.534 50 L N 3.265 124.476 121.223 -0.019 0.000 2.312 50 L HA 0.285 4.625 4.340 0.000 0.000 0.281 50 L C -1.973 174.918 176.870 0.035 0.000 1.070 50 L CA -2.206 52.641 54.840 0.013 0.000 0.805 50 L CB 0.496 42.559 42.059 0.007 0.000 1.174 50 L HN -0.055 nan 8.230 nan 0.000 0.434 51 P HA 0.067 nan 4.420 nan 0.000 0.269 51 P C -0.928 176.463 177.300 0.153 0.000 1.209 51 P CA -0.170 62.958 63.100 0.047 0.000 0.776 51 P CB 0.595 32.281 31.700 -0.024 0.000 0.876 52 K N 1.180 121.655 120.400 0.125 0.000 2.219 52 K HA 0.314 4.634 4.320 0.000 0.000 0.258 52 K C -0.272 176.519 176.600 0.318 0.000 1.008 52 K CA 0.041 56.471 56.287 0.237 0.000 0.928 52 K CB 0.484 33.069 32.500 0.141 0.000 0.983 52 K HN 0.477 nan 8.250 nan 0.000 0.484 53 W N 1.358 122.744 121.300 0.143 0.000 3.039 53 W HA 0.296 4.956 4.660 0.000 0.000 0.354 53 W C -1.296 175.215 176.519 -0.013 0.000 1.206 53 W CA -0.814 56.533 57.345 0.003 0.000 1.134 53 W CB 1.048 30.401 29.460 -0.177 0.000 1.493 53 W HN 0.752 nan 8.180 nan 0.000 0.591 54 N N 1.000 119.617 118.700 -0.139 0.000 2.509 54 N HA 0.547 5.287 4.740 0.000 0.000 0.280 54 N C -1.485 173.671 175.510 -0.591 0.000 1.306 54 N CA -0.325 52.520 53.050 -0.343 0.000 0.782 54 N CB 2.915 41.257 38.487 -0.243 0.000 1.493 54 N HN 0.428 nan 8.380 nan 0.000 0.498 55 Y N -2.147 117.808 120.300 -0.575 0.000 2.805 55 Y HA 0.488 5.038 4.550 0.000 0.000 0.323 55 Y C -1.058 174.657 175.900 -0.308 0.000 1.279 55 Y CA -1.212 56.561 58.100 -0.545 0.000 1.103 55 Y CB 0.451 38.457 38.460 -0.756 0.000 1.324 55 Y HN 0.360 nan 8.280 nan 0.000 0.498 56 D N 0.639 121.088 120.400 0.082 0.000 2.422 56 D HA 0.196 4.836 4.640 0.000 0.000 0.227 56 D C 1.102 177.496 176.300 0.157 0.000 1.190 56 D CA 0.456 54.479 54.000 0.039 0.000 0.905 56 D CB 0.983 41.817 40.800 0.057 0.000 1.034 56 D HN 0.926 nan 8.370 nan 0.000 0.507 57 G N 2.192 110.931 108.800 -0.103 0.000 2.470 57 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 57 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 57 G C 1.473 176.414 174.900 0.067 0.000 1.121 57 G CA 0.945 46.038 45.100 -0.012 0.000 0.766 57 G HN 0.533 nan 8.290 nan 0.000 0.553 58 S N -0.130 115.586 115.700 0.027 0.000 2.453 58 S HA 0.042 4.512 4.470 0.000 0.000 0.231 58 S C 2.030 176.662 174.600 0.055 0.000 1.005 58 S CA 1.379 59.595 58.200 0.028 0.000 0.949 58 S CB -0.086 63.116 63.200 0.003 0.000 0.774 58 S HN 0.100 nan 8.310 nan 0.000 0.510 59 S N 1.114 116.867 115.700 0.088 0.000 2.577 59 S HA 0.159 4.630 4.470 0.000 0.000 0.219 59 S C 1.080 175.740 174.600 0.100 0.000 0.962 59 S CA 0.531 58.781 58.200 0.083 0.000 0.921 59 S CB 0.315 63.562 63.200 0.079 0.000 0.789 59 S HN 0.900 nan 8.310 nan 0.000 0.497 60 T N -2.430 112.208 114.554 0.140 0.000 3.144 60 T HA 0.421 4.772 4.350 0.000 0.000 0.290 60 T C 1.016 175.785 174.700 0.116 0.000 0.966 60 T CA 0.253 62.438 62.100 0.142 0.000 0.907 60 T CB 0.385 69.403 68.868 0.249 0.000 1.152 60 T HN 0.319 nan 8.240 nan 0.000 0.532 61 G N 1.826 110.679 108.800 0.088 0.000 2.350 61 G HA2 -0.259 3.701 3.960 0.000 0.000 0.298 61 G HA3 -0.259 3.701 3.960 0.000 0.000 0.298 61 G C 0.211 175.147 174.900 0.061 0.000 1.037 61 G CA 0.579 45.714 45.100 0.059 0.000 1.074 61 G HN 0.605 nan 8.290 nan 0.000 0.511 62 Q N -1.408 118.434 119.800 0.070 0.000 2.143 62 Q HA 0.569 4.909 4.340 0.000 0.000 0.242 62 Q C 0.736 176.730 176.000 -0.011 0.000 0.790 62 Q CA 0.661 56.492 55.803 0.047 0.000 0.954 62 Q CB 1.306 30.112 28.738 0.113 0.000 1.155 62 Q HN 1.235 nan 8.270 nan 0.000 0.474 63 A N 1.466 124.276 122.820 -0.015 0.000 2.589 63 A HA 0.614 4.934 4.320 0.000 0.000 0.296 63 A C -2.841 174.725 177.584 -0.029 0.000 1.062 63 A CA -1.277 50.733 52.037 -0.046 0.000 0.686 63 A CB 1.074 20.017 19.000 -0.095 0.000 1.282 63 A HN -0.161 nan 8.150 nan 0.000 0.404 64 P HA 0.167 nan 4.420 nan 0.000 0.271 64 P C 1.038 178.322 177.300 -0.027 0.000 1.233 64 P CA 0.580 63.666 63.100 -0.023 0.000 0.789 64 P CB 0.616 32.302 31.700 -0.024 0.000 0.951 65 G N 1.300 110.089 108.800 -0.019 0.000 2.408 65 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 65 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 65 G C 0.996 175.881 174.900 -0.025 0.000 1.150 65 G CA 0.531 45.619 45.100 -0.019 0.000 0.776 65 G HN 0.510 nan 8.290 nan 0.000 0.542 66 E N 0.079 120.264 120.200 -0.024 0.000 2.285 66 E HA 0.078 4.428 4.350 0.000 0.000 0.194 66 E C 0.341 176.922 176.600 -0.033 0.000 0.997 66 E CA 0.704 57.090 56.400 -0.025 0.000 0.845 66 E CB 0.225 29.913 29.700 -0.020 0.000 0.782 66 E HN 0.298 nan 8.360 nan 0.000 0.491 67 D N -0.328 120.048 120.400 -0.040 0.000 2.412 67 D HA 0.124 4.764 4.640 0.000 0.000 0.276 67 D C 0.185 176.442 176.300 -0.071 0.000 1.196 67 D CA -0.133 53.836 54.000 -0.052 0.000 0.905 67 D CB 0.424 41.195 40.800 -0.049 0.000 1.081 67 D HN -0.014 nan 8.370 nan 0.000 0.502 68 S N 1.451 117.103 115.700 -0.079 0.000 2.486 68 S HA 0.122 4.592 4.470 0.000 0.000 0.220 68 S C 0.674 175.174 174.600 -0.166 0.000 1.011 68 S CA -0.100 58.041 58.200 -0.098 0.000 0.921 68 S CB 0.027 63.184 63.200 -0.072 0.000 0.785 68 S HN 0.299 nan 8.310 nan 0.000 0.517 69 E N 1.334 121.431 120.200 -0.172 0.000 2.344 69 E HA 0.419 4.769 4.350 0.000 0.000 0.270 69 E C -1.240 175.162 176.600 -0.330 0.000 1.021 69 E CA -0.262 55.991 56.400 -0.245 0.000 0.887 69 E CB 1.399 30.997 29.700 -0.170 0.000 0.997 69 E HN 0.159 nan 8.360 nan 0.000 0.429 70 V N 4.785 124.358 119.914 -0.569 0.000 2.680 70 V HA 0.354 4.474 4.120 0.000 0.000 0.309 70 V C -0.242 175.496 176.094 -0.593 0.000 1.052 70 V CA -0.913 61.002 62.300 -0.642 0.000 0.908 70 V CB 1.795 33.054 31.823 -0.939 0.000 1.001 70 V HN 0.536 nan 8.190 nan 0.000 0.431 71 I N 4.398 124.781 120.570 -0.312 0.000 2.460 71 I HA 0.479 4.649 4.170 0.000 0.000 0.298 71 I C -0.373 175.743 176.117 -0.003 0.000 0.989 71 I CA -0.535 60.704 61.300 -0.102 0.000 1.173 71 I CB 1.643 39.675 38.000 0.053 0.000 1.338 71 I HN 0.391 nan 8.210 nan 0.000 0.456 72 L N 6.025 127.346 121.223 0.164 0.000 2.287 72 L HA 0.346 4.687 4.340 0.000 0.000 0.287 72 L C -1.021 176.172 176.870 0.539 0.000 1.022 72 L CA -0.657 54.365 54.840 0.304 0.000 0.814 72 L CB 0.848 43.115 42.059 0.347 0.000 1.217 72 L HN 0.320 nan 8.230 nan 0.000 0.420 73 Y N 3.812 124.257 120.300 0.242 0.000 2.385 73 Y HA 0.349 4.899 4.550 0.000 0.000 0.341 73 Y C -2.090 173.892 175.900 0.138 0.000 0.965 73 Y CA -3.762 54.443 58.100 0.175 0.000 1.180 73 Y CB 0.819 39.384 38.460 0.175 0.000 1.139 73 Y HN 0.362 nan 8.280 nan 0.000 0.502 74 P HA 0.075 nan 4.420 nan 0.000 0.265 74 P C 0.163 177.500 177.300 0.062 0.000 1.222 74 P CA 0.218 63.343 63.100 0.042 0.000 0.767 74 P CB 0.919 32.593 31.700 -0.044 0.000 0.801 75 Q N 1.990 121.833 119.800 0.071 0.000 2.511 75 Q HA 0.323 4.663 4.340 0.000 0.000 0.236 75 Q C 0.472 176.486 176.000 0.022 0.000 0.893 75 Q CA 0.583 56.433 55.803 0.079 0.000 0.947 75 Q CB 0.591 29.412 28.738 0.139 0.000 1.110 75 Q HN 0.478 nan 8.270 nan 0.000 0.591 76 A N 0.711 123.533 122.820 0.004 0.000 2.449 76 A HA 0.728 5.048 4.320 0.000 0.000 0.302 76 A C -1.111 176.333 177.584 -0.232 0.000 1.048 76 A CA -0.540 51.419 52.037 -0.129 0.000 0.708 76 A CB 1.328 20.299 19.000 -0.048 0.000 1.274 76 A HN 0.142 nan 8.150 nan 0.000 0.410 77 I N 1.522 121.819 120.570 -0.455 0.000 2.433 77 I HA 0.581 4.751 4.170 0.000 0.000 0.292 77 I C -1.321 174.399 176.117 -0.661 0.000 1.001 77 I CA -0.318 60.766 61.300 -0.361 0.000 1.119 77 I CB 1.568 39.440 38.000 -0.214 0.000 1.289 77 I HN 0.616 nan 8.210 nan 0.000 0.438 78 F N 3.747 123.688 119.950 -0.015 0.000 2.603 78 F HA 0.463 4.990 4.527 0.000 0.000 0.317 78 F C -0.149 175.650 175.800 -0.002 0.000 1.066 78 F CA -1.075 56.916 58.000 -0.015 0.000 0.941 78 F CB 1.382 40.383 39.000 0.001 0.000 1.291 78 F HN 0.177 nan 8.300 nan 0.000 0.472 79 K N 0.851 121.350 120.400 0.165 0.000 2.350 79 K HA 0.104 4.424 4.320 0.000 0.000 0.279 79 K C -0.776 175.964 176.600 0.233 0.000 1.027 79 K CA -0.487 55.876 56.287 0.128 0.000 0.969 79 K CB 0.471 32.938 32.500 -0.057 0.000 0.954 79 K HN 0.425 nan 8.250 nan 0.000 0.474 80 D N 4.352 124.885 120.400 0.222 0.000 2.338 80 D HA 0.039 4.679 4.640 0.000 0.000 0.255 80 D C -1.511 174.834 176.300 0.076 0.000 1.237 80 D CA -2.190 51.917 54.000 0.179 0.000 0.883 80 D CB 1.117 42.040 40.800 0.206 0.000 1.087 80 D HN 0.275 nan 8.370 nan 0.000 0.485 81 P HA -0.031 nan 4.420 nan 0.000 0.236 81 P C 1.053 177.974 177.300 -0.631 0.000 1.177 81 P CA 0.520 63.255 63.100 -0.608 0.000 0.773 81 P CB 0.103 31.375 31.700 -0.713 0.000 0.878 82 F N 0.515 120.437 119.950 -0.046 0.000 2.164 82 F HA 0.184 4.711 4.527 0.000 0.000 0.287 82 F C 2.743 178.529 175.800 -0.024 0.000 1.086 82 F CA 0.588 58.565 58.000 -0.039 0.000 1.249 82 F CB -0.835 38.164 39.000 -0.001 0.000 1.059 82 F HN -0.323 nan 8.300 nan 0.000 0.490 83 R N 0.330 120.954 120.500 0.207 0.000 2.189 83 R HA 0.066 4.407 4.340 0.000 0.000 0.218 83 R C 0.606 176.951 176.300 0.076 0.000 1.074 83 R CA 0.261 56.440 56.100 0.131 0.000 0.991 83 R CB -0.182 30.206 30.300 0.146 0.000 0.883 83 R HN 0.239 nan 8.270 nan 0.000 0.457 84 R N -1.824 118.707 120.500 0.051 0.000 3.724 84 R HA -0.288 4.052 4.340 0.000 0.000 0.526 84 R C 0.946 177.313 176.300 0.111 0.000 0.241 84 R CA 0.885 57.022 56.100 0.061 0.000 1.638 84 R CB -1.518 28.758 30.300 -0.040 0.000 0.980 84 R HN 0.471 nan 8.270 nan 0.000 0.575 85 G N -0.146 108.721 108.800 0.112 0.000 2.652 85 G HA2 -0.398 3.562 3.960 0.000 0.000 0.318 85 G HA3 -0.398 3.562 3.960 0.000 0.000 0.318 85 G C 0.243 175.198 174.900 0.092 0.000 1.295 85 G CA 0.786 45.940 45.100 0.090 0.000 0.999 85 G HN 0.662 nan 8.290 nan 0.000 0.548 86 N N 2.317 121.054 118.700 0.063 0.000 2.322 86 N HA 0.063 4.803 4.740 0.000 0.000 0.194 86 N C 0.409 175.953 175.510 0.057 0.000 1.126 86 N CA 0.100 53.177 53.050 0.046 0.000 0.845 86 N CB -0.164 38.339 38.487 0.026 0.000 0.976 86 N HN 0.472 nan 8.380 nan 0.000 0.475 87 N N 1.437 120.186 118.700 0.081 0.000 2.482 87 N HA 0.203 4.943 4.740 0.000 0.000 0.260 87 N C 0.344 175.921 175.510 0.112 0.000 1.236 87 N CA 0.107 53.214 53.050 0.095 0.000 0.938 87 N CB 1.502 40.054 38.487 0.108 0.000 1.128 87 N HN 0.188 nan 8.380 nan 0.000 0.448 88 I N -2.148 118.490 120.570 0.113 0.000 2.785 88 I HA 0.519 4.689 4.170 0.000 0.000 0.302 88 I C -0.888 175.315 176.117 0.144 0.000 1.069 88 I CA -1.120 60.249 61.300 0.115 0.000 1.045 88 I CB 1.582 39.619 38.000 0.062 0.000 1.236 88 I HN 0.116 nan 8.210 nan 0.000 0.429 89 L N 4.577 125.900 121.223 0.166 0.000 2.309 89 L HA 0.649 4.990 4.340 0.000 0.000 0.282 89 L C -0.690 176.256 176.870 0.126 0.000 1.036 89 L CA -0.995 53.938 54.840 0.156 0.000 0.806 89 L CB 1.818 43.988 42.059 0.185 0.000 1.220 89 L HN 0.397 nan 8.230 nan 0.000 0.429 90 V N 3.825 123.756 119.914 0.029 0.000 2.407 90 V HA 0.318 4.439 4.120 0.000 0.000 0.291 90 V C 0.032 176.117 176.094 -0.015 0.000 1.018 90 V CA -0.474 61.783 62.300 -0.071 0.000 0.842 90 V CB 1.615 33.203 31.823 -0.392 0.000 0.996 90 V HN 0.686 nan 8.190 nan 0.000 0.426 91 M N 5.348 125.009 119.600 0.101 0.000 2.211 91 M HA 0.483 4.963 4.480 0.000 0.000 0.356 91 M C -0.493 175.885 176.300 0.131 0.000 1.216 91 M CA 0.465 55.853 55.300 0.147 0.000 1.134 91 M CB 0.377 33.145 32.600 0.280 0.000 1.564 91 M HN 0.733 nan 8.290 nan 0.000 0.463 92 C N 2.712 122.110 119.300 0.163 0.000 2.913 92 C HA 0.718 5.178 4.460 0.000 0.000 0.322 92 C C -0.493 174.606 174.990 0.182 0.000 1.292 92 C CA -0.817 58.321 59.018 0.200 0.000 1.649 92 C CB 2.298 30.202 27.740 0.274 0.000 2.139 92 C HN 0.791 nan 8.230 nan 0.000 0.475 93 D N -0.381 120.139 120.400 0.200 0.000 2.457 93 D HA 0.534 5.174 4.640 0.000 0.000 0.240 93 D C -1.369 174.919 176.300 -0.020 0.000 1.041 93 D CA -0.067 53.995 54.000 0.103 0.000 0.861 93 D CB 1.893 42.879 40.800 0.311 0.000 1.394 93 D HN 0.592 nan 8.370 nan 0.000 0.473 94 C N 2.941 122.048 119.300 -0.321 0.000 2.319 94 C HA 0.595 5.055 4.460 0.000 0.000 0.323 94 C C -0.860 173.681 174.990 -0.748 0.000 1.277 94 C CA -0.541 58.261 59.018 -0.359 0.000 1.517 94 C CB -0.780 26.865 27.740 -0.159 0.000 2.206 94 C HN 0.436 nan 8.230 nan 0.000 0.486 95 Y N 0.737 120.799 120.300 -0.396 0.000 2.512 95 Y HA 0.526 5.076 4.550 0.000 0.000 0.348 95 Y C 0.860 176.583 175.900 -0.296 0.000 0.990 95 Y CA -0.642 57.207 58.100 -0.418 0.000 1.033 95 Y CB 1.489 39.536 38.460 -0.688 0.000 1.259 95 Y HN 0.665 nan 8.280 nan 0.000 0.461 96 T N -1.330 113.176 114.554 -0.080 0.000 2.813 96 T HA 0.179 4.529 4.350 0.000 0.000 0.297 96 T C -2.052 172.622 174.700 -0.044 0.000 1.036 96 T CA -1.573 60.475 62.100 -0.088 0.000 1.044 96 T CB 1.106 69.927 68.868 -0.079 0.000 0.993 96 T HN 0.380 nan 8.240 nan 0.000 0.535 97 P HA 0.098 nan 4.420 nan 0.000 0.222 97 P C 1.294 178.591 177.300 -0.004 0.000 1.147 97 P CA 0.865 63.950 63.100 -0.025 0.000 0.790 97 P CB -0.290 31.385 31.700 -0.041 0.000 0.780 98 A N -0.548 122.264 122.820 -0.012 0.000 2.209 98 A HA 0.310 4.631 4.320 0.000 0.000 0.212 98 A C 1.790 179.381 177.584 0.010 0.000 1.158 98 A CA 1.105 53.139 52.037 -0.004 0.000 0.742 98 A CB -1.405 17.587 19.000 -0.014 0.000 0.790 98 A HN 0.269 nan 8.150 nan 0.000 0.472 99 G N -1.037 107.778 108.800 0.025 0.000 2.157 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 99 G C -0.218 174.722 174.900 0.066 0.000 0.979 99 G CA 0.176 45.300 45.100 0.041 0.000 0.650 99 G HN 0.485 nan 8.290 nan 0.000 0.529 100 E N 1.546 121.763 120.200 0.028 0.000 2.338 100 E HA 0.317 4.667 4.350 0.000 0.000 0.272 100 E C -2.254 174.292 176.600 -0.089 0.000 1.029 100 E CA -1.765 54.609 56.400 -0.043 0.000 0.872 100 E CB 1.266 30.920 29.700 -0.076 0.000 1.015 100 E HN 0.271 nan 8.360 nan 0.000 0.417 101 P HA 0.090 nan 4.420 nan 0.000 0.276 101 P C 0.305 177.366 177.300 -0.398 0.000 1.253 101 P CA -0.178 62.531 63.100 -0.653 0.000 0.766 101 P CB 0.145 31.317 31.700 -0.881 0.000 0.845 102 I N 2.272 122.624 120.570 -0.363 0.000 2.892 102 I HA 0.134 4.304 4.170 0.000 0.000 0.287 102 I C -1.412 174.605 176.117 -0.167 0.000 1.205 102 I CA -1.849 59.321 61.300 -0.216 0.000 1.409 102 I CB -0.617 37.276 38.000 -0.178 0.000 1.367 102 I HN 0.118 nan 8.210 nan 0.000 0.597 103 P HA -0.168 nan 4.420 nan 0.000 0.217 103 P C 1.078 178.349 177.300 -0.049 0.000 1.148 103 P CA 1.770 64.832 63.100 -0.063 0.000 0.834 103 P CB -0.224 31.454 31.700 -0.037 0.000 0.783 104 T N -4.872 109.651 114.554 -0.052 0.000 3.129 104 T HA 0.005 4.356 4.350 0.000 0.000 0.251 104 T C 0.606 175.278 174.700 -0.047 0.000 1.117 104 T CA -0.303 61.781 62.100 -0.027 0.000 1.034 104 T CB -1.018 67.847 68.868 -0.006 0.000 0.968 104 T HN 0.175 nan 8.240 nan 0.000 0.526 105 N N 1.591 120.228 118.700 -0.106 0.000 2.602 105 N HA 0.101 4.841 4.740 0.000 0.000 0.238 105 N C 0.891 176.354 175.510 -0.079 0.000 1.084 105 N CA -0.591 52.370 53.050 -0.149 0.000 0.952 105 N CB 0.289 38.580 38.487 -0.327 0.000 1.244 105 N HN -0.035 nan 8.380 nan 0.000 0.512 106 K N 2.161 122.552 120.400 -0.015 0.000 2.426 106 K HA -0.047 4.273 4.320 0.000 0.000 0.193 106 K C 1.580 178.140 176.600 -0.068 0.000 1.028 106 K CA 0.162 56.477 56.287 0.046 0.000 1.047 106 K CB 0.142 32.752 32.500 0.183 0.000 0.821 106 K HN 0.574 nan 8.250 nan 0.000 0.513 107 R N -0.032 120.269 120.500 -0.331 0.000 2.090 107 R HA -0.108 4.233 4.340 0.000 0.000 0.228 107 R C 2.030 178.217 176.300 -0.189 0.000 1.110 107 R CA 0.834 56.547 56.100 -0.645 0.000 0.973 107 R CB -0.225 29.553 30.300 -0.870 0.000 0.869 107 R HN 0.124 nan 8.270 nan 0.000 0.440 108 Y N 1.169 121.362 120.300 -0.177 0.000 2.070 108 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 108 Y C 2.349 178.239 175.900 -0.018 0.000 1.148 108 Y CA 2.481 60.550 58.100 -0.052 0.000 1.125 108 Y CB -0.262 38.162 38.460 -0.061 0.000 0.975 108 Y HN 0.095 nan 8.280 nan 0.000 0.492 109 S N 0.586 116.330 115.700 0.073 0.000 2.370 109 S HA -0.264 4.206 4.470 0.000 0.000 0.226 109 S C 2.207 176.769 174.600 -0.065 0.000 1.033 109 S CA 1.143 59.341 58.200 -0.003 0.000 1.011 109 S CB -0.967 62.269 63.200 0.059 0.000 0.852 109 S HN 0.635 nan 8.310 nan 0.000 0.457 110 A N 1.659 124.465 122.820 -0.024 0.000 1.930 110 A HA 0.219 4.539 4.320 0.000 0.000 0.217 110 A C 2.377 180.005 177.584 0.074 0.000 1.175 110 A CA 1.536 53.584 52.037 0.018 0.000 0.627 110 A CB -1.061 18.037 19.000 0.165 0.000 0.815 110 A HN 0.534 nan 8.150 nan 0.000 0.443 111 A N -0.170 122.671 122.820 0.035 0.000 1.877 111 A HA -0.142 4.179 4.320 0.000 0.000 0.216 111 A C 2.128 179.718 177.584 0.009 0.000 1.186 111 A CA 1.691 53.772 52.037 0.072 0.000 0.620 111 A CB -0.424 18.570 19.000 -0.010 0.000 0.822 111 A HN 0.365 nan 8.150 nan 0.000 0.443 112 K N -0.327 119.991 120.400 -0.137 0.000 2.044 112 K HA -0.153 4.168 4.320 0.000 0.000 0.210 112 K C 1.857 178.413 176.600 -0.073 0.000 1.049 112 K CA 1.691 57.896 56.287 -0.137 0.000 0.927 112 K CB -0.516 31.860 32.500 -0.206 0.000 0.713 112 K HN 0.615 nan 8.250 nan 0.000 0.443 113 I N -0.256 120.240 120.570 -0.124 0.000 2.315 113 I HA -0.228 3.942 4.170 0.000 0.000 0.248 113 I C 1.706 177.718 176.117 -0.174 0.000 1.117 113 I CA 1.063 62.245 61.300 -0.198 0.000 1.404 113 I CB -0.161 37.632 38.000 -0.347 0.000 1.071 113 I HN -0.008 nan 8.210 nan 0.000 0.419 114 F N 0.062 120.056 119.950 0.072 0.000 2.743 114 F HA 0.018 4.546 4.527 0.000 0.000 0.297 114 F C 2.527 178.373 175.800 0.077 0.000 1.131 114 F CA 0.386 58.448 58.000 0.103 0.000 1.426 114 F CB -0.490 38.587 39.000 0.128 0.000 1.116 114 F HN -0.094 nan 8.300 nan 0.000 0.583 115 S N -0.823 114.985 115.700 0.180 0.000 2.336 115 S HA -0.119 4.351 4.470 0.000 0.000 0.216 115 S C 1.035 175.686 174.600 0.086 0.000 1.032 115 S CA 0.559 58.826 58.200 0.111 0.000 0.973 115 S CB -0.535 62.699 63.200 0.056 0.000 0.888 115 S HN 0.276 nan 8.310 nan 0.000 0.455 116 S N 2.992 118.725 115.700 0.056 0.000 3.332 116 S HA -0.064 4.406 4.470 0.000 0.000 0.395 116 S C -1.810 172.831 174.600 0.068 0.000 1.180 116 S CA -0.660 57.569 58.200 0.048 0.000 0.985 116 S CB 0.435 63.652 63.200 0.028 0.000 0.694 116 S HN 0.079 nan 8.310 nan 0.000 0.502 117 P HA -0.060 nan 4.420 nan 0.000 0.220 117 P C 1.344 178.683 177.300 0.064 0.000 1.152 117 P CA 0.828 63.964 63.100 0.060 0.000 0.812 117 P CB -0.003 31.724 31.700 0.045 0.000 0.792 118 E N 0.006 120.243 120.200 0.061 0.000 2.427 118 E HA -0.036 4.314 4.350 0.000 0.000 0.196 118 E C 1.539 178.189 176.600 0.084 0.000 1.028 118 E CA 0.790 57.227 56.400 0.062 0.000 0.864 118 E CB -0.971 28.760 29.700 0.052 0.000 0.813 118 E HN 0.092 nan 8.360 nan 0.000 0.514 119 V N 1.861 121.837 119.914 0.104 0.000 2.341 119 V HA -0.046 4.074 4.120 0.000 0.000 0.240 119 V C 2.679 178.881 176.094 0.180 0.000 1.035 119 V CA 1.567 63.959 62.300 0.153 0.000 1.033 119 V CB -0.808 31.106 31.823 0.153 0.000 0.678 119 V HN 0.390 nan 8.190 nan 0.000 0.464 120 A N 0.245 123.169 122.820 0.175 0.000 1.958 120 A HA -0.235 4.085 4.320 0.000 0.000 0.221 120 A C 2.339 179.993 177.584 0.116 0.000 1.178 120 A CA 2.469 54.606 52.037 0.167 0.000 0.642 120 A CB -0.782 18.301 19.000 0.139 0.000 0.816 120 A HN 0.611 nan 8.150 nan 0.000 0.453 121 A N -0.924 121.949 122.820 0.088 0.000 1.930 121 A HA -0.098 4.222 4.320 0.000 0.000 0.217 121 A C 1.902 179.509 177.584 0.038 0.000 1.175 121 A CA 1.424 53.494 52.037 0.056 0.000 0.627 121 A CB -0.348 18.678 19.000 0.044 0.000 0.815 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 E N -0.254 119.978 120.200 0.052 0.000 2.418 122 E HA -0.083 4.268 4.350 0.000 0.000 0.197 122 E C -0.215 176.379 176.600 -0.011 0.000 1.026 122 E CA 0.252 56.666 56.400 0.022 0.000 0.862 122 E CB -0.193 29.541 29.700 0.057 0.000 0.799 122 E HN 0.647 nan 8.360 nan 0.000 0.518 123 E N 1.082 121.311 120.200 0.049 0.000 2.513 123 E HA -0.165 4.185 4.350 0.000 0.000 0.156 123 E C -2.429 174.181 176.600 0.017 0.000 1.740 123 E CA -0.220 56.214 56.400 0.057 0.000 0.646 123 E CB -0.221 29.481 29.700 0.003 0.000 1.080 123 E HN 0.107 nan 8.360 nan 0.000 0.345 124 P HA 0.190 nan 4.420 nan 0.000 0.278 124 P C -0.691 176.740 177.300 0.219 0.000 1.238 124 P CA -0.117 63.038 63.100 0.092 0.000 0.794 124 P CB 0.468 32.385 31.700 0.361 0.000 0.955 125 W N 2.281 123.371 121.300 -0.351 0.000 2.600 125 W HA 0.388 5.048 4.660 0.000 0.000 0.325 125 W C -0.957 175.314 176.519 -0.415 0.000 1.034 125 W CA -0.077 57.112 57.345 -0.260 0.000 1.226 125 W CB 0.868 30.213 29.460 -0.192 0.000 1.379 125 W HN 0.285 nan 8.180 nan 0.000 0.466 126 Y N 1.520 121.920 120.300 0.167 0.000 2.364 126 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 126 Y C 0.787 176.656 175.900 -0.052 0.000 0.975 126 Y CA -1.317 56.833 58.100 0.084 0.000 1.089 126 Y CB 1.978 40.478 38.460 0.067 0.000 1.192 126 Y HN 0.475 nan 8.280 nan 0.000 0.454 127 G N 3.197 112.024 108.800 0.046 0.000 2.487 127 G HA2 0.567 4.527 3.960 0.000 0.000 0.314 127 G HA3 0.567 4.527 3.960 0.000 0.000 0.314 127 G C -1.367 173.520 174.900 -0.022 0.000 1.267 127 G CA -0.649 44.424 45.100 -0.045 0.000 0.937 127 G HN 0.684 nan 8.290 nan 0.000 0.481 128 I N -0.127 120.419 120.570 -0.041 0.000 2.404 128 I HA 0.623 4.793 4.170 0.000 0.000 0.293 128 I C -0.428 175.604 176.117 -0.143 0.000 0.992 128 I CA -0.906 60.343 61.300 -0.085 0.000 1.149 128 I CB 1.978 39.900 38.000 -0.131 0.000 1.315 128 I HN 0.440 nan 8.210 nan 0.000 0.446 129 E N 5.537 125.647 120.200 -0.151 0.000 2.035 129 E HA 0.237 4.587 4.350 0.000 0.000 0.271 129 E C -0.967 175.428 176.600 -0.341 0.000 0.953 129 E CA -0.711 55.561 56.400 -0.214 0.000 0.777 129 E CB 1.026 30.648 29.700 -0.130 0.000 1.104 129 E HN 0.534 nan 8.360 nan 0.000 0.408 130 Q N 3.027 122.499 119.800 -0.546 0.000 2.307 130 Q HA 0.055 4.395 4.340 0.000 0.000 0.261 130 Q C -0.802 174.999 176.000 -0.332 0.000 1.051 130 Q CA 0.505 55.953 55.803 -0.590 0.000 0.911 130 Q CB 0.405 28.448 28.738 -1.157 0.000 1.227 130 Q HN 0.385 nan 8.270 nan 0.000 0.418 131 E N 2.888 122.990 120.200 -0.163 0.000 2.250 131 E HA 0.557 4.907 4.350 0.000 0.000 0.265 131 E C -1.149 175.535 176.600 0.141 0.000 1.033 131 E CA -0.651 55.699 56.400 -0.082 0.000 0.888 131 E CB 1.049 30.654 29.700 -0.157 0.000 1.151 131 E HN 0.635 nan 8.360 nan 0.000 0.412 132 Y N -2.840 117.441 120.300 -0.032 0.000 2.741 132 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 132 Y C -1.223 174.621 175.900 -0.093 0.000 1.226 132 Y CA -1.189 56.856 58.100 -0.091 0.000 1.072 132 Y CB 1.110 39.475 38.460 -0.160 0.000 1.331 132 Y HN 0.242 nan 8.280 nan 0.000 0.453 133 T N 2.982 117.488 114.554 -0.080 0.000 2.861 133 T HA 0.586 4.937 4.350 0.000 0.000 0.287 133 T C -0.824 173.818 174.700 -0.097 0.000 1.003 133 T CA -0.706 61.303 62.100 -0.152 0.000 0.977 133 T CB 1.343 70.072 68.868 -0.233 0.000 0.996 133 T HN 0.633 nan 8.240 nan 0.000 0.448 134 L N 3.492 124.676 121.223 -0.064 0.000 2.312 134 L HA 0.629 4.969 4.340 0.000 0.000 0.281 134 L C -0.604 176.159 176.870 -0.178 0.000 1.070 134 L CA -0.797 54.007 54.840 -0.060 0.000 0.805 134 L CB 0.841 42.927 42.059 0.045 0.000 1.174 134 L HN 0.380 nan 8.230 nan 0.000 0.434 135 L N 2.578 123.698 121.223 -0.171 0.000 2.370 135 L HA 0.434 4.774 4.340 0.000 0.000 0.266 135 L C -0.447 176.341 176.870 -0.136 0.000 1.002 135 L CA -0.797 53.920 54.840 -0.204 0.000 0.818 135 L CB 2.223 44.161 42.059 -0.200 0.000 1.325 135 L HN 0.552 nan 8.230 nan 0.000 0.418 136 Q N 2.070 121.800 119.800 -0.117 0.000 2.332 136 Q HA 0.127 4.467 4.340 0.000 0.000 0.263 136 Q C -0.319 175.645 176.000 -0.060 0.000 0.979 136 Q CA 0.014 55.775 55.803 -0.070 0.000 0.885 136 Q CB 1.186 29.901 28.738 -0.037 0.000 1.218 136 Q HN 0.273 nan 8.270 nan 0.000 0.405 137 K N 2.563 122.929 120.400 -0.056 0.000 2.448 137 K HA -0.135 4.185 4.320 0.000 0.000 0.278 137 K C -0.439 176.135 176.600 -0.045 0.000 1.009 137 K CA 0.385 56.639 56.287 -0.054 0.000 0.995 137 K CB 0.424 32.893 32.500 -0.053 0.000 0.917 137 K HN 0.677 nan 8.250 nan 0.000 0.481 138 D N 0.488 120.862 120.400 -0.044 0.000 3.081 138 D HA -0.230 4.410 4.640 0.000 0.000 0.213 138 D C 1.171 177.447 176.300 -0.040 0.000 1.240 138 D CA 2.539 56.514 54.000 -0.040 0.000 2.076 138 D CB -1.188 39.588 40.800 -0.040 0.000 1.302 138 D HN 0.792 nan 8.370 nan 0.000 0.529 139 T N -1.590 112.941 114.554 -0.038 0.000 2.985 139 T HA 0.007 4.357 4.350 0.000 0.000 0.266 139 T C 0.919 175.617 174.700 -0.005 0.000 1.076 139 T CA 1.628 63.703 62.100 -0.041 0.000 1.135 139 T CB -0.065 68.776 68.868 -0.044 0.000 0.890 139 T HN 0.271 nan 8.240 nan 0.000 0.480 140 N N 0.151 118.851 118.700 0.000 0.000 2.747 140 N HA -0.126 4.614 4.740 0.000 0.000 0.249 140 N C -0.859 174.689 175.510 0.064 0.000 1.107 140 N CA 0.777 53.826 53.050 -0.001 0.000 0.707 140 N CB -1.613 36.869 38.487 -0.009 0.000 1.054 140 N HN 0.777 nan 8.380 nan 0.000 0.555 141 W N 0.442 121.598 121.300 -0.240 0.000 2.551 141 W HA 0.389 5.049 4.660 0.000 0.000 0.330 141 W C -2.236 174.010 176.519 -0.455 0.000 1.063 141 W CA -2.056 55.085 57.345 -0.340 0.000 1.222 141 W CB 1.370 30.680 29.460 -0.251 0.000 1.349 141 W HN -0.133 nan 8.180 nan 0.000 0.536 142 P HA -0.112 nan 4.420 nan 0.000 0.264 142 P C 0.035 176.890 177.300 -0.741 0.000 1.179 142 P CA 0.561 62.929 63.100 -1.220 0.000 0.763 142 P CB 0.431 30.567 31.700 -2.608 0.000 0.806 143 L N 2.982 123.953 121.223 -0.420 0.000 2.540 143 L HA 0.028 4.368 4.340 0.000 0.000 0.276 143 L C 1.581 178.266 176.870 -0.309 0.000 1.212 143 L CA 1.375 56.081 54.840 -0.223 0.000 0.893 143 L CB -0.615 41.405 42.059 -0.066 0.000 1.138 143 L HN 0.844 nan 8.230 nan 0.000 0.491 144 G N 2.688 111.244 108.800 -0.406 0.000 2.179 144 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 144 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 144 G C -0.375 174.162 174.900 -0.605 0.000 0.977 144 G CA -0.128 44.379 45.100 -0.988 0.000 0.641 144 G HN 0.560 nan 8.290 nan 0.000 0.533 145 W N 2.273 123.237 121.300 -0.559 0.000 2.316 145 W HA 0.595 5.255 4.660 0.000 0.000 0.321 145 W C -1.549 174.912 176.519 -0.096 0.000 1.203 145 W CA -2.456 54.683 57.345 -0.344 0.000 1.214 145 W CB 0.408 29.559 29.460 -0.515 0.000 1.169 145 W HN 0.000 nan 8.180 nan 0.000 0.561 146 P HA 0.232 nan 4.420 nan 0.000 0.278 146 P C -0.460 176.946 177.300 0.176 0.000 1.238 146 P CA -0.236 62.939 63.100 0.124 0.000 0.794 146 P CB 0.982 32.717 31.700 0.059 0.000 0.955 147 I N 0.833 121.416 120.570 0.021 0.000 2.556 147 I HA 0.283 4.453 4.170 0.000 0.000 0.284 147 I C 1.539 177.463 176.117 -0.321 0.000 1.114 147 I CA 0.416 61.602 61.300 -0.189 0.000 1.418 147 I CB -0.722 37.177 38.000 -0.168 0.000 1.394 147 I HN 0.667 nan 8.210 nan 0.000 0.552 148 G N 3.751 112.127 108.800 -0.707 0.000 2.314 148 G HA2 0.079 4.039 3.960 0.000 0.000 0.292 148 G HA3 0.079 4.039 3.960 0.000 0.000 0.292 148 G C 0.177 174.896 174.900 -0.302 0.000 1.059 148 G CA 0.090 44.842 45.100 -0.581 0.000 0.982 148 G HN 1.346 nan 8.290 nan 0.000 0.505 149 G N -1.801 106.851 108.800 -0.247 0.000 2.495 149 G HA2 0.749 4.709 3.960 0.000 0.000 0.294 149 G HA3 0.749 4.709 3.960 0.000 0.000 0.294 149 G C -1.134 173.647 174.900 -0.197 0.000 1.397 149 G CA -0.834 44.200 45.100 -0.111 0.000 0.790 149 G HN 0.608 nan 8.290 nan 0.000 0.486 150 F N 0.439 120.482 119.950 0.155 0.000 2.593 150 F HA 0.725 5.252 4.527 0.000 0.000 0.320 150 F C -1.694 173.960 175.800 -0.243 0.000 1.060 150 F CA -1.612 56.310 58.000 -0.129 0.000 0.940 150 F CB 2.246 41.273 39.000 0.045 0.000 1.268 150 F HN 0.342 nan 8.300 nan 0.000 0.475 151 P HA 0.291 nan 4.420 nan 0.000 0.293 151 P C -0.161 177.211 177.300 0.120 0.000 1.304 151 P CA -0.369 62.632 63.100 -0.165 0.000 0.767 151 P CB 0.366 31.825 31.700 -0.401 0.000 1.247 152 G N 0.300 109.229 108.800 0.216 0.000 2.720 152 G HA2 0.229 4.189 3.960 0.000 0.000 0.237 152 G HA3 0.229 4.189 3.960 0.000 0.000 0.237 152 G C -2.340 172.765 174.900 0.343 0.000 1.239 152 G CA -0.478 44.761 45.100 0.231 0.000 0.847 152 G HN 0.375 nan 8.290 nan 0.000 0.593 153 P HA 0.135 nan 4.420 nan 0.000 0.274 153 P C 0.077 177.513 177.300 0.227 0.000 1.237 153 P CA -0.423 62.725 63.100 0.079 0.000 0.793 153 P CB 0.516 32.167 31.700 -0.081 0.000 0.977 154 Q N 0.072 119.994 119.800 0.204 0.000 2.354 154 Q HA 0.221 4.561 4.340 0.000 0.000 0.310 154 Q C 1.135 177.210 176.000 0.125 0.000 1.104 154 Q CA 1.776 57.775 55.803 0.326 0.000 0.968 154 Q CB -0.186 28.675 28.738 0.205 0.000 1.251 154 Q HN 0.855 nan 8.270 nan 0.000 0.411 155 G N 1.581 110.444 108.800 0.104 0.000 4.025 155 G HA2 -0.160 3.800 3.960 0.000 0.000 0.195 155 G HA3 -0.160 3.800 3.960 0.000 0.000 0.195 155 G C -1.584 173.246 174.900 -0.117 0.000 1.546 155 G CA 0.031 45.114 45.100 -0.028 0.000 1.007 155 G HN 0.642 nan 8.290 nan 0.000 0.388 156 P HA 0.193 nan 4.420 nan 0.000 0.241 156 P C 0.904 178.005 177.300 -0.332 0.000 1.191 156 P CA 0.707 63.585 63.100 -0.370 0.000 0.771 156 P CB -0.154 31.245 31.700 -0.502 0.000 0.929 157 Y N -1.249 119.053 120.300 0.004 0.000 2.269 157 Y HA -0.002 4.548 4.550 0.000 0.000 0.294 157 Y C 1.425 177.266 175.900 -0.098 0.000 1.120 157 Y CA -0.425 57.636 58.100 -0.066 0.000 1.159 157 Y CB -1.019 37.422 38.460 -0.032 0.000 1.024 157 Y HN -0.192 nan 8.280 nan 0.000 0.532 158 Y N 1.293 121.597 120.300 0.006 0.000 2.846 158 Y HA -0.072 4.478 4.550 0.000 0.000 0.352 158 Y C 0.712 176.564 175.900 -0.079 0.000 1.298 158 Y CA -0.527 57.537 58.100 -0.060 0.000 1.634 158 Y CB -0.315 38.132 38.460 -0.022 0.000 1.214 158 Y HN 0.418 nan 8.280 nan 0.000 0.529 159 C N 3.592 122.547 119.300 -0.575 0.000 4.297 159 C HA -0.213 4.248 4.460 0.000 0.000 0.290 159 C C 1.355 176.227 174.990 -0.197 0.000 1.444 159 C CA 0.468 59.218 59.018 -0.447 0.000 1.982 159 C CB -2.379 25.028 27.740 -0.554 0.000 1.276 159 C HN 1.264 nan 8.230 nan 0.000 0.797 160 G N -0.362 108.341 108.800 -0.163 0.000 2.588 160 G HA2 0.693 4.653 3.960 0.000 0.000 0.281 160 G HA3 0.693 4.653 3.960 0.000 0.000 0.281 160 G C -0.505 174.354 174.900 -0.068 0.000 1.236 160 G CA 0.003 45.044 45.100 -0.098 0.000 0.969 160 G HN 1.183 nan 8.290 nan 0.000 0.504 161 I N -3.646 116.894 120.570 -0.051 0.000 2.894 161 I HA 0.877 5.048 4.170 0.000 0.000 0.302 161 I C 0.049 176.145 176.117 -0.035 0.000 1.188 161 I CA -0.759 60.528 61.300 -0.022 0.000 1.014 161 I CB 2.215 40.215 38.000 -0.001 0.000 1.242 161 I HN 1.406 nan 8.210 nan 0.000 0.430 162 G N 2.287 111.074 108.800 -0.022 0.000 2.484 162 G HA2 0.318 4.278 3.960 0.000 0.000 0.685 162 G HA3 0.318 4.278 3.960 0.000 0.000 0.685 162 G C 0.118 175.000 174.900 -0.031 0.000 1.294 162 G CA -0.214 44.875 45.100 -0.019 0.000 0.879 162 G HN 1.433 nan 8.290 nan 0.000 0.646 163 A N -0.160 122.667 122.820 0.012 0.000 2.019 163 A HA 0.108 4.429 4.320 0.000 0.000 0.219 163 A C 1.958 179.583 177.584 0.069 0.000 1.164 163 A CA 2.450 54.518 52.037 0.053 0.000 0.644 163 A CB -0.379 18.672 19.000 0.083 0.000 0.805 163 A HN 1.174 nan 8.150 nan 0.000 0.449 164 E N 0.021 120.244 120.200 0.038 0.000 2.442 164 E HA 0.040 4.390 4.350 0.000 0.000 0.195 164 E C 1.339 177.923 176.600 -0.027 0.000 1.030 164 E CA 0.931 57.394 56.400 0.106 0.000 0.869 164 E CB 0.003 29.765 29.700 0.104 0.000 0.857 164 E HN 0.680 nan 8.360 nan 0.000 0.505 165 K N -0.259 120.003 120.400 -0.230 0.000 2.399 165 K HA 0.241 4.562 4.320 0.000 0.000 0.196 165 K C 0.358 176.640 176.600 -0.530 0.000 1.103 165 K CA 0.168 56.320 56.287 -0.226 0.000 0.986 165 K CB 0.937 33.353 32.500 -0.141 0.000 0.952 165 K HN -0.061 nan 8.250 nan 0.000 0.541 166 S N 1.342 116.638 115.700 -0.674 0.000 2.664 166 S HA 0.425 4.895 4.470 0.000 0.000 0.262 166 S C -1.373 173.108 174.600 -0.199 0.000 1.229 166 S CA -0.806 57.189 58.200 -0.343 0.000 1.151 166 S CB 0.002 63.175 63.200 -0.046 0.000 1.054 166 S HN 0.065 nan 8.310 nan 0.000 0.483 167 F N 2.498 122.625 119.950 0.295 0.000 2.391 167 F HA 0.575 5.102 4.527 0.000 0.000 0.359 167 F C 1.428 177.458 175.800 0.383 0.000 1.122 167 F CA -0.626 57.541 58.000 0.279 0.000 1.120 167 F CB 1.064 40.171 39.000 0.179 0.000 1.142 167 F HN 0.736 nan 8.300 nan 0.000 0.483 168 G N 2.567 111.579 108.800 0.354 0.000 2.171 168 G HA2 -0.319 3.641 3.960 0.000 0.000 0.238 168 G HA3 -0.319 3.641 3.960 0.000 0.000 0.238 168 G C 1.360 176.167 174.900 -0.156 0.000 1.039 168 G CA 0.281 45.446 45.100 0.108 0.000 0.759 168 G HN 0.713 nan 8.290 nan 0.000 0.501 169 R N -0.146 120.305 120.500 -0.081 0.000 2.105 169 R HA -0.133 4.208 4.340 0.000 0.000 0.239 169 R C 2.109 178.271 176.300 -0.230 0.000 1.135 169 R CA 2.037 57.967 56.100 -0.284 0.000 0.967 169 R CB -0.302 29.999 30.300 0.001 0.000 0.861 169 R HN 0.422 nan 8.270 nan 0.000 0.442 170 D N 0.475 120.812 120.400 -0.107 0.000 2.204 170 D HA -0.246 4.394 4.640 0.000 0.000 0.189 170 D C 1.771 178.006 176.300 -0.109 0.000 1.006 170 D CA 2.063 56.016 54.000 -0.078 0.000 0.855 170 D CB -0.254 40.523 40.800 -0.039 0.000 0.946 170 D HN 0.296 nan 8.370 nan 0.000 0.448 171 I N -0.225 120.257 120.570 -0.147 0.000 2.142 171 I HA -0.258 3.912 4.170 0.000 0.000 0.240 171 I C 2.482 178.503 176.117 -0.160 0.000 1.078 171 I CA 0.629 61.845 61.300 -0.141 0.000 1.343 171 I CB -0.312 37.599 38.000 -0.148 0.000 1.046 171 I HN -0.054 nan 8.210 nan 0.000 0.405 172 V N 0.752 120.470 119.914 -0.325 0.000 2.233 172 V HA -0.336 3.784 4.120 0.000 0.000 0.247 172 V C 2.179 178.229 176.094 -0.073 0.000 1.050 172 V CA 2.242 64.366 62.300 -0.293 0.000 1.010 172 V CB -0.662 30.710 31.823 -0.751 0.000 0.637 172 V HN 0.396 nan 8.190 nan 0.000 0.444 173 D N 0.023 120.374 120.400 -0.082 0.000 2.123 173 D HA -0.153 4.487 4.640 0.000 0.000 0.196 173 D C 2.200 178.522 176.300 0.035 0.000 0.992 173 D CA 1.711 55.731 54.000 0.032 0.000 0.833 173 D CB -0.422 40.377 40.800 -0.001 0.000 0.954 173 D HN 0.422 nan 8.370 nan 0.000 0.455 174 A N 0.376 123.191 122.820 -0.008 0.000 1.865 174 A HA -0.262 4.058 4.320 0.000 0.000 0.217 174 A C 2.144 179.725 177.584 -0.004 0.000 1.191 174 A CA 1.941 53.968 52.037 -0.018 0.000 0.623 174 A CB -1.063 17.925 19.000 -0.020 0.000 0.826 174 A HN 0.440 nan 8.150 nan 0.000 0.444 175 H N -2.193 116.827 119.070 -0.084 0.000 2.352 175 H HA -0.224 4.332 4.556 0.000 0.000 0.299 175 H C 1.964 177.248 175.328 -0.073 0.000 1.097 175 H CA 2.208 58.182 56.048 -0.124 0.000 1.311 175 H CB -0.408 29.239 29.762 -0.192 0.000 1.377 175 H HN 0.697 nan 8.280 nan 0.000 0.504 176 Y N 1.423 121.633 120.300 -0.151 0.000 2.053 176 Y HA -0.282 4.268 4.550 0.000 0.000 0.277 176 Y C 2.816 178.600 175.900 -0.193 0.000 1.159 176 Y CA 1.601 59.601 58.100 -0.166 0.000 1.125 176 Y CB 0.077 38.507 38.460 -0.050 0.000 0.969 176 Y HN 0.180 nan 8.280 nan 0.000 0.492 177 K N -0.003 120.387 120.400 -0.016 0.000 2.026 177 K HA -0.196 4.125 4.320 0.000 0.000 0.208 177 K C 2.299 178.833 176.600 -0.110 0.000 1.048 177 K CA 0.900 57.120 56.287 -0.112 0.000 0.929 177 K CB -0.406 32.020 32.500 -0.123 0.000 0.713 177 K HN 0.388 nan 8.250 nan 0.000 0.439 178 A N 1.491 124.203 122.820 -0.180 0.000 1.869 178 A HA -0.280 4.040 4.320 0.000 0.000 0.218 178 A C 2.533 179.998 177.584 -0.198 0.000 1.203 178 A CA 2.054 53.935 52.037 -0.259 0.000 0.638 178 A CB -1.295 17.494 19.000 -0.351 0.000 0.831 178 A HN 0.461 nan 8.150 nan 0.000 0.450 179 C N -1.071 118.049 119.300 -0.299 0.000 2.413 179 C HA -0.093 4.367 4.460 0.000 0.000 0.276 179 C C 2.679 177.605 174.990 -0.107 0.000 1.236 179 C CA 1.101 59.949 59.018 -0.285 0.000 1.735 179 C CB -1.630 25.826 27.740 -0.473 0.000 2.031 179 C HN 0.642 nan 8.230 nan 0.000 0.474 180 L N -0.564 120.632 121.223 -0.045 0.000 2.042 180 L HA -0.233 4.107 4.340 0.000 0.000 0.210 180 L C 2.492 179.371 176.870 0.015 0.000 1.076 180 L CA 2.151 56.989 54.840 -0.004 0.000 0.749 180 L CB -0.799 41.247 42.059 -0.022 0.000 0.893 180 L HN 0.490 nan 8.230 nan 0.000 0.432 181 Y N 0.426 120.665 120.300 -0.102 0.000 2.145 181 Y HA -0.276 4.275 4.550 0.000 0.000 0.286 181 Y C 2.466 178.333 175.900 -0.056 0.000 1.145 181 Y CA 1.446 59.494 58.100 -0.086 0.000 1.148 181 Y CB -0.201 38.190 38.460 -0.115 0.000 0.981 181 Y HN 0.106 nan 8.280 nan 0.000 0.507 182 A N 0.011 122.926 122.820 0.158 0.000 2.024 182 A HA 0.052 4.373 4.320 0.000 0.000 0.220 182 A C 2.041 179.701 177.584 0.125 0.000 1.164 182 A CA 1.735 53.844 52.037 0.120 0.000 0.643 182 A CB -1.452 17.578 19.000 0.049 0.000 0.806 182 A HN 1.160 nan 8.150 nan 0.000 0.451 183 G N -2.075 106.767 108.800 0.070 0.000 2.163 183 G HA2 -0.142 3.818 3.960 0.000 0.000 0.213 183 G HA3 -0.142 3.818 3.960 0.000 0.000 0.213 183 G C 0.010 175.016 174.900 0.176 0.000 0.991 183 G CA -0.056 45.109 45.100 0.109 0.000 0.653 183 G HN 0.350 nan 8.290 nan 0.000 0.518 184 I N 1.318 121.931 120.570 0.072 0.000 2.556 184 I HA 0.086 4.256 4.170 0.000 0.000 0.284 184 I C 0.773 176.895 176.117 0.009 0.000 1.114 184 I CA -0.349 60.947 61.300 -0.007 0.000 1.418 184 I CB 0.685 38.574 38.000 -0.184 0.000 1.394 184 I HN 0.161 nan 8.210 nan 0.000 0.552 185 N N 6.929 125.644 118.700 0.025 0.000 2.549 185 N HA 0.143 4.883 4.740 0.000 0.000 0.267 185 N C -0.534 174.979 175.510 0.005 0.000 1.182 185 N CA 0.052 53.104 53.050 0.004 0.000 1.019 185 N CB -0.091 38.381 38.487 -0.025 0.000 1.380 185 N HN 0.552 nan 8.380 nan 0.000 0.505 186 I N 1.888 122.472 120.570 0.023 0.000 2.353 186 I HA 0.177 4.347 4.170 0.000 0.000 0.293 186 I C 1.074 177.233 176.117 0.071 0.000 0.992 186 I CA -0.103 61.220 61.300 0.038 0.000 1.268 186 I CB 0.999 38.997 38.000 -0.003 0.000 1.387 186 I HN 0.545 nan 8.210 nan 0.000 0.478 187 S N 4.683 120.407 115.700 0.040 0.000 2.512 187 S HA 0.559 5.030 4.470 0.000 0.000 0.216 187 S C 0.439 175.070 174.600 0.052 0.000 1.006 187 S CA 0.217 58.444 58.200 0.046 0.000 0.915 187 S CB 0.323 63.527 63.200 0.006 0.000 0.824 187 S HN 1.017 nan 8.310 nan 0.000 0.497 188 G N 0.808 109.573 108.800 -0.059 0.000 2.328 188 G HA2 0.425 4.385 3.960 0.000 0.000 0.299 188 G HA3 0.425 4.385 3.960 0.000 0.000 0.299 188 G C -1.472 173.297 174.900 -0.218 0.000 1.435 188 G CA -0.498 44.529 45.100 -0.121 0.000 0.865 188 G HN 0.881 nan 8.290 nan 0.000 0.601 189 I N -1.842 118.627 120.570 -0.168 0.000 3.174 189 I HA 0.991 5.161 4.170 0.000 0.000 0.313 189 I C -0.918 175.237 176.117 0.063 0.000 1.155 189 I CA -1.437 59.842 61.300 -0.034 0.000 0.977 189 I CB 2.840 40.788 38.000 -0.086 0.000 1.248 189 I HN 1.004 nan 8.210 nan 0.000 0.453 190 N N 0.255 119.035 118.700 0.133 0.000 3.171 190 N HA 0.481 5.221 4.740 0.000 0.000 0.239 190 N C -0.905 174.620 175.510 0.025 0.000 1.275 190 N CA -0.848 52.235 53.050 0.055 0.000 0.920 190 N CB 1.219 39.648 38.487 -0.095 0.000 1.554 190 N HN 0.999 nan 8.380 nan 0.000 0.504 191 G N 0.256 108.908 108.800 -0.247 0.000 2.406 191 G HA2 0.305 4.265 3.960 0.000 0.000 0.251 191 G HA3 0.305 4.265 3.960 0.000 0.000 0.251 191 G C -0.346 174.208 174.900 -0.578 0.000 1.271 191 G CA -0.122 44.480 45.100 -0.829 0.000 0.859 191 G HN 0.548 nan 8.290 nan 0.000 0.540 192 E N 0.815 120.689 120.200 -0.543 0.000 2.330 192 E HA 0.210 4.561 4.350 0.000 0.000 0.256 192 E C 1.713 178.296 176.600 -0.028 0.000 1.146 192 E CA -0.796 55.496 56.400 -0.181 0.000 0.945 192 E CB 1.580 31.185 29.700 -0.158 0.000 1.182 192 E HN 0.109 nan 8.360 nan 0.000 0.480 193 V N 0.642 120.645 119.914 0.148 0.000 2.343 193 V HA -0.143 3.977 4.120 0.000 0.000 0.247 193 V C 1.579 177.794 176.094 0.202 0.000 1.051 193 V CA 1.334 63.757 62.300 0.205 0.000 1.036 193 V CB -0.246 31.670 31.823 0.155 0.000 0.654 193 V HN 0.541 nan 8.190 nan 0.000 0.451 194 M N 3.148 122.817 119.600 0.116 0.000 2.162 194 M HA 0.285 4.766 4.480 0.000 0.000 0.356 194 M C -2.464 173.802 176.300 -0.057 0.000 1.303 194 M CA -1.851 53.526 55.300 0.128 0.000 1.116 194 M CB 1.459 34.134 32.600 0.125 0.000 1.632 194 M HN -0.010 nan 8.290 nan 0.000 0.469 195 P HA 0.074 nan 4.420 nan 0.000 0.262 195 P C 0.443 177.813 177.300 0.117 0.000 1.199 195 P CA 1.067 63.971 63.100 -0.328 0.000 0.763 195 P CB 0.399 31.592 31.700 -0.845 0.000 0.790 196 G N 1.862 110.731 108.800 0.114 0.000 2.176 196 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 196 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 196 G C -0.026 174.838 174.900 -0.060 0.000 0.986 196 G CA -0.135 45.023 45.100 0.096 0.000 0.643 196 G HN 0.676 nan 8.290 nan 0.000 0.522 197 Q N -0.789 118.846 119.800 -0.275 0.000 2.309 197 Q HA 0.663 5.004 4.340 0.000 0.000 0.264 197 Q C -0.906 174.737 176.000 -0.595 0.000 1.008 197 Q CA -1.011 54.595 55.803 -0.329 0.000 0.853 197 Q CB 1.312 29.906 28.738 -0.240 0.000 1.314 197 Q HN 0.327 nan 8.270 nan 0.000 0.448 198 W N 0.887 121.834 121.300 -0.588 0.000 3.038 198 W HA 0.483 5.144 4.660 0.000 0.000 0.347 198 W C -0.864 175.287 176.519 -0.614 0.000 1.219 198 W CA -0.520 56.477 57.345 -0.580 0.000 1.142 198 W CB 1.763 30.859 29.460 -0.606 0.000 1.484 198 W HN 0.580 nan 8.180 nan 0.000 0.586 199 E N 1.013 121.255 120.200 0.069 0.000 2.383 199 E HA 0.612 4.962 4.350 0.000 0.000 0.275 199 E C -1.762 175.002 176.600 0.273 0.000 0.918 199 E CA -0.807 55.635 56.400 0.070 0.000 0.764 199 E CB 2.134 31.822 29.700 -0.020 0.000 1.252 199 E HN 0.280 nan 8.360 nan 0.000 0.449 200 F N 0.243 120.278 119.950 0.141 0.000 2.601 200 F HA 0.574 5.102 4.527 0.000 0.000 0.309 200 F C -1.555 174.243 175.800 -0.003 0.000 1.089 200 F CA -0.879 57.144 58.000 0.039 0.000 0.940 200 F CB 1.388 40.433 39.000 0.075 0.000 1.273 200 F HN 0.204 nan 8.300 nan 0.000 0.450 201 Q N 2.157 122.043 119.800 0.142 0.000 2.322 201 Q HA 0.593 4.934 4.340 0.000 0.000 0.265 201 Q C -1.083 174.995 176.000 0.130 0.000 0.985 201 Q CA -0.908 54.918 55.803 0.039 0.000 0.849 201 Q CB 2.424 31.159 28.738 -0.004 0.000 1.274 201 Q HN 0.677 nan 8.270 nan 0.000 0.449 202 V N 3.223 123.202 119.914 0.109 0.000 2.370 202 V HA 0.333 4.453 4.120 0.000 0.000 0.257 202 V C 0.921 177.010 176.094 -0.008 0.000 1.064 202 V CA -0.158 62.187 62.300 0.075 0.000 0.975 202 V CB 0.134 32.003 31.823 0.077 0.000 1.067 202 V HN 0.885 nan 8.190 nan 0.000 0.485 203 G N 7.194 115.979 108.800 -0.025 0.000 2.750 203 G HA2 0.171 4.131 3.960 0.000 0.000 0.250 203 G HA3 0.171 4.131 3.960 0.000 0.000 0.250 203 G C -2.219 172.590 174.900 -0.151 0.000 1.230 203 G CA -0.841 44.211 45.100 -0.080 0.000 0.883 203 G HN 0.589 nan 8.290 nan 0.000 0.573 204 P HA 0.074 nan 4.420 nan 0.000 0.257 204 P C -0.516 176.501 177.300 -0.471 0.000 1.189 204 P CA 0.497 63.351 63.100 -0.410 0.000 0.780 204 P CB 0.579 31.874 31.700 -0.676 0.000 0.772 205 S N 2.102 117.640 115.700 -0.270 0.000 2.513 205 S HA 0.412 4.883 4.470 0.000 0.000 0.299 205 S C -0.300 174.268 174.600 -0.053 0.000 1.087 205 S CA -0.797 57.297 58.200 -0.178 0.000 1.012 205 S CB 1.844 65.006 63.200 -0.063 0.000 1.044 205 S HN 0.396 nan 8.310 nan 0.000 0.485 206 V N 2.934 122.825 119.914 -0.040 0.000 2.406 206 V HA 0.782 4.902 4.120 0.000 0.000 0.272 206 V C 0.823 176.906 176.094 -0.018 0.000 1.043 206 V CA 0.862 63.217 62.300 0.091 0.000 0.915 206 V CB -0.118 31.798 31.823 0.155 0.000 0.988 206 V HN 1.257 nan 8.190 nan 0.000 0.466 207 G N 5.650 114.398 108.800 -0.087 0.000 2.651 207 G HA2 -0.388 3.573 3.960 0.000 0.000 0.315 207 G HA3 -0.388 3.573 3.960 0.000 0.000 0.315 207 G C 0.633 174.946 174.900 -0.977 0.000 1.258 207 G CA 0.978 45.485 45.100 -0.988 0.000 1.002 207 G HN 1.376 nan 8.290 nan 0.000 0.551 208 I N 2.091 122.248 120.570 -0.687 0.000 2.208 208 I HA -0.155 4.015 4.170 0.000 0.000 0.245 208 I C 3.168 179.301 176.117 0.027 0.000 1.097 208 I CA 2.891 64.117 61.300 -0.123 0.000 1.363 208 I CB -0.557 37.507 38.000 0.106 0.000 1.051 208 I HN 0.911 nan 8.210 nan 0.000 0.413 209 S N -1.425 114.275 115.700 -0.001 0.000 2.440 209 S HA -0.211 4.259 4.470 0.000 0.000 0.238 209 S C 2.182 176.822 174.600 0.065 0.000 1.010 209 S CA 1.454 59.697 58.200 0.073 0.000 0.972 209 S CB -0.983 62.246 63.200 0.048 0.000 0.774 209 S HN 0.538 nan 8.310 nan 0.000 0.501 210 S N 1.885 117.581 115.700 -0.008 0.000 2.344 210 S HA 0.001 4.471 4.470 0.000 0.000 0.217 210 S C 2.163 176.723 174.600 -0.066 0.000 1.033 210 S CA 1.566 59.743 58.200 -0.037 0.000 1.017 210 S CB -1.446 61.712 63.200 -0.070 0.000 0.941 210 S HN 0.755 nan 8.310 nan 0.000 0.430 211 G N 0.934 109.695 108.800 -0.064 0.000 2.505 211 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 211 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 211 G C 1.159 175.998 174.900 -0.101 0.000 1.145 211 G CA 1.425 46.399 45.100 -0.210 0.000 0.761 211 G HN 0.531 nan 8.290 nan 0.000 0.571 212 D N -0.046 120.492 120.400 0.231 0.000 2.097 212 D HA -0.044 4.596 4.640 0.000 0.000 0.195 212 D C 2.673 179.104 176.300 0.219 0.000 0.989 212 D CA 0.940 55.146 54.000 0.343 0.000 0.827 212 D CB -0.236 40.788 40.800 0.374 0.000 0.966 212 D HN 0.389 nan 8.370 nan 0.000 0.456 213 Q N -0.153 119.726 119.800 0.131 0.000 2.046 213 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 213 Q C 2.316 178.279 176.000 -0.063 0.000 0.975 213 Q CA 0.742 56.545 55.803 0.001 0.000 0.836 213 Q CB 0.033 28.790 28.738 0.032 0.000 0.896 213 Q HN 0.093 nan 8.270 nan 0.000 0.428 214 V N -0.383 119.478 119.914 -0.088 0.000 2.324 214 V HA -0.289 3.831 4.120 0.000 0.000 0.250 214 V C 1.611 177.582 176.094 -0.206 0.000 1.060 214 V CA 1.912 64.116 62.300 -0.159 0.000 1.042 214 V CB -0.607 31.022 31.823 -0.323 0.000 0.650 214 V HN 0.498 nan 8.190 nan 0.000 0.450 215 W N -0.468 120.730 121.300 -0.169 0.000 2.354 215 W HA -0.153 4.507 4.660 0.000 0.000 0.315 215 W C 2.431 178.914 176.519 -0.059 0.000 1.206 215 W CA 1.415 58.676 57.345 -0.139 0.000 1.290 215 W CB -0.667 28.706 29.460 -0.145 0.000 1.152 215 W HN -0.002 nan 8.180 nan 0.000 0.489 216 V N 0.558 120.556 119.914 0.138 0.000 2.490 216 V HA -0.293 3.827 4.120 0.000 0.000 0.250 216 V C 2.268 178.363 176.094 0.003 0.000 1.061 216 V CA 1.742 64.045 62.300 0.004 0.000 1.064 216 V CB -1.593 30.028 31.823 -0.337 0.000 0.670 216 V HN 0.256 nan 8.190 nan 0.000 0.461 217 A N 0.324 123.112 122.820 -0.054 0.000 1.865 217 A HA -0.249 4.071 4.320 0.000 0.000 0.217 217 A C 2.394 180.038 177.584 0.100 0.000 1.191 217 A CA 1.983 53.993 52.037 -0.046 0.000 0.623 217 A CB -0.529 18.446 19.000 -0.043 0.000 0.826 217 A HN 0.488 nan 8.150 nan 0.000 0.444 218 R N -2.309 118.262 120.500 0.119 0.000 2.127 218 R HA -0.166 4.174 4.340 0.000 0.000 0.238 218 R C 2.130 178.528 176.300 0.162 0.000 1.134 218 R CA 1.687 57.857 56.100 0.117 0.000 0.975 218 R CB -0.490 29.771 30.300 -0.065 0.000 0.865 218 R HN 0.739 nan 8.270 nan 0.000 0.447 219 Y N 1.258 121.611 120.300 0.089 0.000 2.163 219 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 219 Y C 1.940 177.900 175.900 0.100 0.000 1.136 219 Y CA 1.452 59.600 58.100 0.080 0.000 1.147 219 Y CB -0.101 38.401 38.460 0.071 0.000 0.987 219 Y HN -0.079 nan 8.280 nan 0.000 0.509 220 I N -0.506 120.197 120.570 0.221 0.000 2.226 220 I HA -0.280 3.890 4.170 0.000 0.000 0.245 220 I C 2.309 178.542 176.117 0.194 0.000 1.100 220 I CA 1.166 62.619 61.300 0.255 0.000 1.374 220 I CB -0.512 37.577 38.000 0.147 0.000 1.057 220 I HN 0.318 nan 8.210 nan 0.000 0.413 221 L N 1.193 122.465 121.223 0.081 0.000 1.970 221 L HA -0.271 4.069 4.340 0.000 0.000 0.212 221 L C 2.508 179.270 176.870 -0.179 0.000 1.071 221 L CA 2.100 56.808 54.840 -0.219 0.000 0.751 221 L CB -0.578 41.169 42.059 -0.520 0.000 0.889 221 L HN 0.198 nan 8.230 nan 0.000 0.432 222 E N -1.230 118.879 120.200 -0.152 0.000 2.110 222 E HA -0.215 4.135 4.350 0.000 0.000 0.193 222 E C 2.252 178.704 176.600 -0.247 0.000 0.988 222 E CA 0.700 56.992 56.400 -0.181 0.000 0.804 222 E CB -0.002 29.622 29.700 -0.126 0.000 0.745 222 E HN 0.307 nan 8.360 nan 0.000 0.458 223 R N 0.217 120.507 120.500 -0.350 0.000 2.120 223 R HA -0.104 4.237 4.340 0.000 0.000 0.234 223 R C 2.319 178.426 176.300 -0.323 0.000 1.123 223 R CA 0.912 56.722 56.100 -0.484 0.000 0.975 223 R CB -0.428 29.380 30.300 -0.821 0.000 0.866 223 R HN 0.381 nan 8.270 nan 0.000 0.446 224 I N 0.480 120.987 120.570 -0.105 0.000 2.163 224 I HA -0.260 3.910 4.170 0.000 0.000 0.240 224 I C 2.583 178.650 176.117 -0.083 0.000 1.081 224 I CA 1.806 63.099 61.300 -0.012 0.000 1.353 224 I CB -0.664 37.381 38.000 0.075 0.000 1.054 224 I HN 0.259 nan 8.210 nan 0.000 0.407 225 T N -1.523 112.960 114.554 -0.119 0.000 2.720 225 T HA -0.296 4.054 4.350 0.000 0.000 0.268 225 T C 1.731 176.361 174.700 -0.118 0.000 1.037 225 T CA 1.705 63.734 62.100 -0.118 0.000 1.144 225 T CB -0.598 68.187 68.868 -0.138 0.000 0.864 225 T HN 0.412 nan 8.240 nan 0.000 0.444 226 E N 0.805 120.916 120.200 -0.149 0.000 2.086 226 E HA -0.182 4.168 4.350 0.000 0.000 0.200 226 E C 2.187 178.714 176.600 -0.121 0.000 1.012 226 E CA 1.860 58.172 56.400 -0.147 0.000 0.812 226 E CB -0.352 29.231 29.700 -0.195 0.000 0.743 226 E HN 0.707 nan 8.360 nan 0.000 0.453 227 I N 0.393 120.891 120.570 -0.120 0.000 2.226 227 I HA -0.219 3.951 4.170 0.000 0.000 0.245 227 I C 2.433 178.513 176.117 -0.061 0.000 1.100 227 I CA 1.008 62.257 61.300 -0.085 0.000 1.374 227 I CB -0.368 37.595 38.000 -0.062 0.000 1.057 227 I HN 0.126 nan 8.210 nan 0.000 0.413 228 A N 0.540 123.323 122.820 -0.061 0.000 2.206 228 A HA 0.240 4.560 4.320 0.000 0.000 0.211 228 A C 1.761 179.316 177.584 -0.049 0.000 1.158 228 A CA 0.775 52.784 52.037 -0.048 0.000 0.761 228 A CB -0.726 18.246 19.000 -0.047 0.000 0.801 228 A HN 0.584 nan 8.150 nan 0.000 0.473 229 G N -1.054 107.710 108.800 -0.060 0.000 2.272 229 G HA2 -0.107 3.853 3.960 0.000 0.000 0.280 229 G HA3 -0.107 3.853 3.960 0.000 0.000 0.280 229 G C -0.117 174.747 174.900 -0.060 0.000 1.067 229 G CA 0.382 45.448 45.100 -0.058 0.000 0.902 229 G HN 0.888 nan 8.290 nan 0.000 0.500 230 V N -0.789 119.082 119.914 -0.071 0.000 2.914 230 V HA 0.724 4.844 4.120 0.000 0.000 0.314 230 V C 0.352 176.389 176.094 -0.095 0.000 1.084 230 V CA -0.864 61.391 62.300 -0.075 0.000 0.963 230 V CB 2.396 34.180 31.823 -0.065 0.000 1.025 230 V HN 0.349 nan 8.190 nan 0.000 0.432 231 V N 3.448 123.301 119.914 -0.103 0.000 2.547 231 V HA 0.561 4.682 4.120 0.000 0.000 0.299 231 V C -0.285 175.718 176.094 -0.151 0.000 1.040 231 V CA -0.631 61.596 62.300 -0.122 0.000 0.913 231 V CB 1.833 33.590 31.823 -0.111 0.000 0.992 231 V HN 0.663 nan 8.190 nan 0.000 0.449 232 V N 1.824 121.620 119.914 -0.198 0.000 2.612 232 V HA 0.816 4.936 4.120 0.000 0.000 0.301 232 V C 0.144 176.024 176.094 -0.356 0.000 1.046 232 V CA -0.435 61.683 62.300 -0.303 0.000 0.946 232 V CB 1.362 32.893 31.823 -0.485 0.000 1.003 232 V HN 0.981 nan 8.190 nan 0.000 0.459 233 T N -0.235 114.086 114.554 -0.388 0.000 2.893 233 T HA 0.670 5.020 4.350 0.000 0.000 0.291 233 T C -0.328 174.097 174.700 -0.458 0.000 1.028 233 T CA -0.332 61.565 62.100 -0.340 0.000 0.995 233 T CB 1.645 70.413 68.868 -0.167 0.000 1.051 233 T HN 0.350 nan 8.240 nan 0.000 0.470 234 F N 0.074 120.015 119.950 -0.016 0.000 2.641 234 F HA 0.237 4.764 4.527 0.000 0.000 0.302 234 F C 1.355 177.138 175.800 -0.029 0.000 1.098 234 F CA -0.814 57.173 58.000 -0.022 0.000 1.318 234 F CB 0.352 39.325 39.000 -0.046 0.000 1.035 234 F HN 0.605 nan 8.300 nan 0.000 0.551 235 D N 3.689 124.131 120.400 0.071 0.000 2.472 235 D HA -0.029 4.611 4.640 0.000 0.000 0.248 235 D C -1.431 174.882 176.300 0.022 0.000 1.174 235 D CA -1.090 52.934 54.000 0.039 0.000 0.883 235 D CB 1.411 42.211 40.800 0.000 0.000 1.149 235 D HN 0.053 nan 8.370 nan 0.000 0.488 236 P HA -0.122 nan 4.420 nan 0.000 0.219 236 P C 0.122 177.434 177.300 0.019 0.000 1.146 236 P CA 1.150 64.268 63.100 0.031 0.000 0.808 236 P CB 0.308 32.034 31.700 0.045 0.000 0.779 237 K N -0.575 119.833 120.400 0.013 0.000 2.832 237 K HA 0.288 4.608 4.320 0.000 0.000 0.243 237 K C -2.425 174.169 176.600 -0.009 0.000 1.117 237 K CA -1.386 54.906 56.287 0.008 0.000 1.068 237 K CB 1.027 33.549 32.500 0.037 0.000 1.286 237 K HN -0.232 nan 8.250 nan 0.000 0.553 238 P HA 0.050 nan 4.420 nan 0.000 0.221 238 P C -0.149 177.082 177.300 -0.115 0.000 1.155 238 P CA 0.356 63.393 63.100 -0.105 0.000 0.812 238 P CB 0.354 31.940 31.700 -0.191 0.000 0.801 239 I N 0.789 121.296 120.570 -0.105 0.000 2.406 239 I HA 0.370 4.540 4.170 0.000 0.000 0.290 239 I C -2.528 173.677 176.117 0.148 0.000 0.999 239 I CA -3.719 57.562 61.300 -0.033 0.000 1.124 239 I CB 1.187 39.064 38.000 -0.206 0.000 1.289 239 I HN -0.222 nan 8.210 nan 0.000 0.441 240 P HA 0.513 nan 4.420 nan 0.000 0.274 240 P C 0.381 177.851 177.300 0.284 0.000 1.237 240 P CA 0.334 63.558 63.100 0.207 0.000 0.793 240 P CB 0.889 32.699 31.700 0.183 0.000 0.977 241 G N 1.228 110.138 108.800 0.184 0.000 2.464 241 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 241 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 241 G C -0.680 174.234 174.900 0.024 0.000 1.186 241 G CA -0.139 45.030 45.100 0.114 0.000 1.010 241 G HN 0.546 nan 8.290 nan 0.000 0.585 242 D N 1.228 121.488 120.400 -0.233 0.000 2.994 242 D HA 0.489 5.129 4.640 0.000 0.000 0.240 242 D C -0.752 175.062 176.300 -0.811 0.000 1.195 242 D CA 0.042 53.823 54.000 -0.364 0.000 0.957 242 D CB -0.512 40.027 40.800 -0.435 0.000 1.105 242 D HN 0.429 nan 8.370 nan 0.000 0.477 243 W N 0.525 121.704 121.300 -0.201 0.000 3.129 243 W HA 0.337 4.997 4.660 0.000 0.000 0.333 243 W C 0.024 176.270 176.519 -0.454 0.000 1.141 243 W CA -1.255 55.972 57.345 -0.196 0.000 1.224 243 W CB 0.636 30.106 29.460 0.018 0.000 1.393 243 W HN -0.222 nan 8.180 nan 0.000 0.499 244 N N 0.962 119.623 118.700 -0.065 0.000 2.395 244 N HA 0.301 5.041 4.740 0.000 0.000 0.246 244 N C 0.486 175.970 175.510 -0.043 0.000 1.246 244 N CA 0.658 53.650 53.050 -0.097 0.000 0.879 244 N CB 0.598 39.109 38.487 0.040 0.000 1.098 244 N HN 0.634 nan 8.380 nan 0.000 0.444 245 G N -0.697 108.088 108.800 -0.025 0.000 2.537 245 G HA2 0.642 4.602 3.960 0.000 0.000 0.297 245 G HA3 0.642 4.602 3.960 0.000 0.000 0.297 245 G C -1.155 173.743 174.900 -0.003 0.000 1.310 245 G CA -0.416 44.684 45.100 -0.002 0.000 1.027 245 G HN 0.642 nan 8.290 nan 0.000 0.505 246 A N -0.882 121.933 122.820 -0.010 0.000 2.319 246 A HA 0.812 5.132 4.320 0.000 0.000 0.310 246 A C 0.203 177.769 177.584 -0.030 0.000 1.152 246 A CA 0.056 52.072 52.037 -0.035 0.000 0.783 246 A CB 1.374 20.352 19.000 -0.037 0.000 1.184 246 A HN 1.381 nan 8.150 nan 0.000 0.474 247 G N 0.032 108.777 108.800 -0.091 0.000 2.537 247 G HA2 0.642 4.602 3.960 0.000 0.000 0.323 247 G HA3 0.642 4.602 3.960 0.000 0.000 0.323 247 G C -0.129 174.636 174.900 -0.225 0.000 1.207 247 G CA -0.030 45.007 45.100 -0.104 0.000 0.976 247 G HN 1.583 nan 8.290 nan 0.000 0.487 248 A N 0.618 123.336 122.820 -0.169 0.000 3.215 248 A HA 0.479 4.799 4.320 0.000 0.000 0.320 248 A C 0.172 177.683 177.584 -0.121 0.000 1.084 248 A CA -0.578 51.329 52.037 -0.216 0.000 0.969 248 A CB -0.889 17.964 19.000 -0.246 0.000 1.064 248 A HN 0.771 nan 8.150 nan 0.000 0.513 249 H N 0.722 119.734 119.070 -0.098 0.000 3.140 249 H HA 0.078 4.634 4.556 0.000 0.000 0.316 249 H C 0.054 175.338 175.328 -0.074 0.000 0.986 249 H CA 0.579 56.593 56.048 -0.056 0.000 1.397 249 H CB 0.498 30.258 29.762 -0.004 0.000 1.377 249 H HN 0.346 nan 8.280 nan 0.000 0.585 250 T N 5.122 119.716 114.554 0.067 0.000 2.756 250 T HA 0.147 4.497 4.350 0.000 0.000 0.290 250 T C 0.237 174.974 174.700 0.062 0.000 0.985 250 T CA -0.954 61.168 62.100 0.037 0.000 0.955 250 T CB 0.367 69.233 68.868 -0.004 0.000 0.930 250 T HN 0.565 nan 8.240 nan 0.000 0.451 251 N N 2.625 121.348 118.700 0.038 0.000 2.487 251 N HA 0.436 5.176 4.740 0.000 0.000 0.292 251 N C -1.226 174.282 175.510 -0.003 0.000 1.108 251 N CA -0.461 52.572 53.050 -0.028 0.000 0.956 251 N CB 2.069 40.437 38.487 -0.198 0.000 1.176 251 N HN 0.662 nan 8.380 nan 0.000 0.484 252 Y N 0.140 120.253 120.300 -0.312 0.000 2.519 252 Y HA 0.338 4.889 4.550 0.000 0.000 0.336 252 Y C -1.183 174.560 175.900 -0.262 0.000 1.089 252 Y CA -0.595 57.272 58.100 -0.389 0.000 1.025 252 Y CB 1.509 39.649 38.460 -0.534 0.000 1.318 252 Y HN 0.648 nan 8.280 nan 0.000 0.452 253 S N 2.641 117.907 115.700 -0.723 0.000 2.547 253 S HA 0.741 5.212 4.470 0.000 0.000 0.270 253 S C -1.150 173.012 174.600 -0.731 0.000 1.150 253 S CA -0.342 57.501 58.200 -0.595 0.000 0.850 253 S CB 1.604 64.712 63.200 -0.154 0.000 1.118 253 S HN 0.928 nan 8.310 nan 0.000 0.461 254 T N -0.596 113.639 114.554 -0.532 0.000 2.950 254 T HA 0.582 4.932 4.350 0.000 0.000 0.288 254 T C 0.903 175.403 174.700 -0.333 0.000 1.035 254 T CA -0.456 61.417 62.100 -0.378 0.000 1.028 254 T CB 1.442 70.183 68.868 -0.212 0.000 1.109 254 T HN 0.662 nan 8.240 nan 0.000 0.514 255 E N 1.442 121.463 120.200 -0.298 0.000 2.113 255 E HA -0.246 4.104 4.350 0.000 0.000 0.210 255 E C 2.188 178.679 176.600 -0.183 0.000 1.040 255 E CA 2.665 58.909 56.400 -0.260 0.000 0.847 255 E CB -0.799 28.804 29.700 -0.162 0.000 0.755 255 E HN 0.786 nan 8.360 nan 0.000 0.459 256 S N -0.844 114.784 115.700 -0.121 0.000 2.447 256 S HA -0.114 4.356 4.470 0.000 0.000 0.233 256 S C 2.070 176.629 174.600 -0.068 0.000 1.006 256 S CA 1.300 59.455 58.200 -0.076 0.000 0.957 256 S CB -0.250 62.925 63.200 -0.042 0.000 0.773 256 S HN 0.245 nan 8.310 nan 0.000 0.507 257 M N 1.439 120.984 119.600 -0.092 0.000 2.349 257 M HA 0.058 4.539 4.480 0.000 0.000 0.266 257 M C 2.207 178.475 176.300 -0.053 0.000 1.076 257 M CA 0.943 56.213 55.300 -0.051 0.000 1.126 257 M CB -0.136 32.434 32.600 -0.050 0.000 1.392 257 M HN 0.437 nan 8.290 nan 0.000 0.440 258 R N -0.288 120.142 120.500 -0.117 0.000 2.312 258 R HA 0.221 4.561 4.340 0.000 0.000 0.205 258 R C 0.790 177.041 176.300 -0.082 0.000 0.904 258 R CA 0.030 56.066 56.100 -0.105 0.000 1.052 258 R CB 0.100 30.286 30.300 -0.190 0.000 1.014 258 R HN 0.132 nan 8.270 nan 0.000 0.503 259 K N 1.518 121.871 120.400 -0.078 0.000 2.179 259 K HA 0.075 4.395 4.320 0.000 0.000 0.238 259 K C -0.346 176.240 176.600 -0.024 0.000 1.033 259 K CA -0.603 55.653 56.287 -0.051 0.000 0.926 259 K CB 0.740 33.208 32.500 -0.054 0.000 1.151 259 K HN -0.211 nan 8.250 nan 0.000 0.492 260 E N -0.141 120.051 120.200 -0.014 0.000 2.452 260 E HA 0.075 4.425 4.350 0.000 0.000 0.261 260 E C -0.021 176.585 176.600 0.009 0.000 0.987 260 E CA 1.563 57.963 56.400 -0.000 0.000 0.926 260 E CB 0.360 30.060 29.700 0.001 0.000 0.934 260 E HN 0.673 nan 8.360 nan 0.000 0.452 261 G N 3.093 111.909 108.800 0.027 0.000 2.356 261 G HA2 -0.270 3.691 3.960 0.000 0.000 0.296 261 G HA3 -0.270 3.691 3.960 0.000 0.000 0.296 261 G C 0.862 175.789 174.900 0.045 0.000 1.022 261 G CA 0.551 45.678 45.100 0.044 0.000 0.961 261 G HN 0.738 nan 8.290 nan 0.000 0.510 262 G N -0.917 107.914 108.800 0.051 0.000 2.572 262 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 262 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 262 G C 1.280 176.247 174.900 0.112 0.000 1.133 262 G CA 1.222 46.352 45.100 0.050 0.000 0.791 262 G HN 0.575 nan 8.290 nan 0.000 0.538 263 Y N 1.632 121.919 120.300 -0.022 0.000 2.403 263 Y HA -0.020 4.531 4.550 0.000 0.000 0.291 263 Y C 2.402 178.279 175.900 -0.037 0.000 1.143 263 Y CA 0.841 58.926 58.100 -0.025 0.000 1.257 263 Y CB 0.149 38.602 38.460 -0.011 0.000 0.984 263 Y HN 0.186 nan 8.280 nan 0.000 0.550 264 E N -0.706 119.472 120.200 -0.036 0.000 2.112 264 E HA -0.081 4.269 4.350 0.000 0.000 0.190 264 E C 2.397 178.935 176.600 -0.104 0.000 0.979 264 E CA 1.261 57.587 56.400 -0.123 0.000 0.814 264 E CB -0.434 29.227 29.700 -0.065 0.000 0.762 264 E HN 0.387 nan 8.360 nan 0.000 0.460 265 V N 1.262 121.150 119.914 -0.042 0.000 2.548 265 V HA -0.170 3.951 4.120 0.000 0.000 0.249 265 V C 2.389 178.463 176.094 -0.033 0.000 1.055 265 V CA 1.019 63.304 62.300 -0.025 0.000 1.065 265 V CB -0.517 31.308 31.823 0.003 0.000 0.681 265 V HN 0.136 nan 8.190 nan 0.000 0.462 266 I N 0.072 120.624 120.570 -0.029 0.000 2.113 266 I HA -0.238 3.932 4.170 0.000 0.000 0.238 266 I C 2.673 178.598 176.117 -0.320 0.000 1.070 266 I CA 1.752 63.007 61.300 -0.076 0.000 1.332 266 I CB -0.404 37.652 38.000 0.094 0.000 1.044 266 I HN 0.223 nan 8.210 nan 0.000 0.402 267 K N 0.860 121.032 120.400 -0.380 0.000 2.074 267 K HA -0.214 4.106 4.320 0.000 0.000 0.209 267 K C 2.215 178.621 176.600 -0.323 0.000 1.048 267 K CA 1.658 57.657 56.287 -0.480 0.000 0.926 267 K CB -0.338 31.915 32.500 -0.412 0.000 0.713 267 K HN 0.352 nan 8.250 nan 0.000 0.444 268 A N 1.457 124.155 122.820 -0.202 0.000 1.908 268 A HA -0.154 4.166 4.320 0.000 0.000 0.218 268 A C 2.369 179.897 177.584 -0.094 0.000 1.181 268 A CA 1.963 53.930 52.037 -0.117 0.000 0.627 268 A CB -0.680 18.279 19.000 -0.067 0.000 0.818 268 A HN 0.360 nan 8.150 nan 0.000 0.445 269 A N -0.087 122.671 122.820 -0.103 0.000 1.873 269 A HA -0.033 4.287 4.320 0.000 0.000 0.215 269 A C 2.111 179.606 177.584 -0.149 0.000 1.186 269 A CA 1.399 53.416 52.037 -0.032 0.000 0.616 269 A CB -0.629 18.427 19.000 0.093 0.000 0.823 269 A HN 0.477 nan 8.150 nan 0.000 0.442 270 I N -0.529 119.799 120.570 -0.403 0.000 2.194 270 I HA -0.283 3.887 4.170 0.000 0.000 0.246 270 I C 2.567 178.547 176.117 -0.229 0.000 1.093 270 I CA 1.806 62.857 61.300 -0.416 0.000 1.355 270 I CB -0.317 37.219 38.000 -0.774 0.000 1.046 270 I HN 0.322 nan 8.210 nan 0.000 0.413 271 E N 1.502 121.580 120.200 -0.204 0.000 2.058 271 E HA -0.224 4.127 4.350 0.000 0.000 0.194 271 E C 2.066 178.614 176.600 -0.086 0.000 0.997 271 E CA 1.604 57.934 56.400 -0.116 0.000 0.801 271 E CB -0.063 29.592 29.700 -0.074 0.000 0.746 271 E HN 0.345 nan 8.360 nan 0.000 0.450 272 K N -0.178 120.215 120.400 -0.010 0.000 2.057 272 K HA -0.098 4.222 4.320 0.000 0.000 0.207 272 K C 2.315 178.893 176.600 -0.038 0.000 1.049 272 K CA 1.203 57.571 56.287 0.136 0.000 0.931 272 K CB -0.257 32.402 32.500 0.265 0.000 0.714 272 K HN 0.183 nan 8.250 nan 0.000 0.440 273 L N 1.327 122.483 121.223 -0.112 0.000 2.131 273 L HA -0.184 4.156 4.340 0.000 0.000 0.210 273 L C 2.644 179.243 176.870 -0.452 0.000 1.092 273 L CA 1.180 55.907 54.840 -0.189 0.000 0.759 273 L CB -0.322 41.779 42.059 0.070 0.000 0.903 273 L HN 0.201 nan 8.230 nan 0.000 0.435 274 K N 0.683 120.622 120.400 -0.769 0.000 2.057 274 K HA -0.178 4.142 4.320 0.000 0.000 0.207 274 K C 2.075 178.368 176.600 -0.511 0.000 1.049 274 K CA 1.265 56.821 56.287 -1.220 0.000 0.931 274 K CB -0.051 31.879 32.500 -0.949 0.000 0.714 274 K HN 0.261 nan 8.250 nan 0.000 0.440 275 L N 0.200 121.250 121.223 -0.288 0.000 2.141 275 L HA -0.102 4.239 4.340 0.000 0.000 0.209 275 L C 1.863 178.613 176.870 -0.200 0.000 1.094 275 L CA 1.037 55.798 54.840 -0.132 0.000 0.763 275 L CB -0.185 41.922 42.059 0.080 0.000 0.908 275 L HN 0.105 nan 8.230 nan 0.000 0.437 276 R N -1.510 118.775 120.500 -0.357 0.000 2.507 276 R HA 0.055 4.395 4.340 0.000 0.000 0.298 276 R C 1.599 177.674 176.300 -0.376 0.000 0.999 276 R CA -0.157 55.665 56.100 -0.464 0.000 1.082 276 R CB -0.088 29.733 30.300 -0.797 0.000 1.246 276 R HN 0.332 nan 8.270 nan 0.000 0.553 277 H N 2.086 120.974 119.070 -0.303 0.000 2.289 277 H HA -0.182 4.374 4.556 0.000 0.000 0.296 277 H C 1.557 176.833 175.328 -0.087 0.000 1.091 277 H CA 1.936 57.914 56.048 -0.115 0.000 1.274 277 H CB 0.481 30.259 29.762 0.027 0.000 1.364 277 H HN -0.052 nan 8.280 nan 0.000 0.490 278 K N 0.620 121.059 120.400 0.066 0.000 2.034 278 K HA -0.178 4.142 4.320 0.000 0.000 0.214 278 K C 2.233 178.781 176.600 -0.087 0.000 1.051 278 K CA 2.342 58.639 56.287 0.016 0.000 0.931 278 K CB -0.147 32.366 32.500 0.022 0.000 0.715 278 K HN 0.605 nan 8.250 nan 0.000 0.446 279 E N -1.470 118.659 120.200 -0.118 0.000 2.435 279 E HA -0.128 4.223 4.350 0.000 0.000 0.195 279 E C 1.705 178.258 176.600 -0.079 0.000 1.029 279 E CA 0.887 57.228 56.400 -0.097 0.000 0.865 279 E CB -0.277 29.361 29.700 -0.104 0.000 0.833 279 E HN 0.580 nan 8.360 nan 0.000 0.510 280 H N 0.692 119.542 119.070 -0.368 0.000 2.343 280 H HA 0.057 4.614 4.556 0.000 0.000 0.303 280 H C 2.156 177.007 175.328 -0.795 0.000 1.068 280 H CA 0.587 56.254 56.048 -0.634 0.000 1.359 280 H CB 0.347 29.658 29.762 -0.753 0.000 1.402 280 H HN 0.034 nan 8.280 nan 0.000 0.515 281 I N 1.310 121.579 120.570 -0.502 0.000 2.185 281 I HA -0.293 3.877 4.170 0.000 0.000 0.246 281 I C 2.692 178.739 176.117 -0.116 0.000 1.088 281 I CA 1.231 62.348 61.300 -0.305 0.000 1.347 281 I CB -1.189 36.657 38.000 -0.257 0.000 1.041 281 I HN 0.252 nan 8.210 nan 0.000 0.415 282 A N 0.165 122.924 122.820 -0.102 0.000 2.070 282 A HA -0.004 4.316 4.320 0.000 0.000 0.220 282 A C 2.257 179.843 177.584 0.004 0.000 1.159 282 A CA 1.836 53.855 52.037 -0.031 0.000 0.656 282 A CB -0.416 18.567 19.000 -0.028 0.000 0.800 282 A HN 0.468 nan 8.150 nan 0.000 0.453 283 A N -2.831 119.989 122.820 -0.000 0.000 2.431 283 A HA 0.354 4.674 4.320 0.000 0.000 0.239 283 A C 1.122 178.837 177.584 0.217 0.000 1.230 283 A CA -0.286 51.798 52.037 0.077 0.000 0.928 283 A CB -0.235 18.795 19.000 0.050 0.000 1.006 283 A HN 0.543 nan 8.150 nan 0.000 0.520 284 Y N 1.151 121.426 120.300 -0.041 0.000 2.473 284 Y HA 0.297 4.847 4.550 0.000 0.000 0.329 284 Y C 1.293 177.181 175.900 -0.020 0.000 1.207 284 Y CA 0.146 58.221 58.100 -0.041 0.000 1.266 284 Y CB -0.188 38.252 38.460 -0.033 0.000 1.091 284 Y HN 0.484 nan 8.280 nan 0.000 0.501 285 G N 1.852 110.727 108.800 0.125 0.000 2.788 285 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 285 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 285 G C -0.780 174.163 174.900 0.072 0.000 1.147 285 G CA -0.849 44.292 45.100 0.069 0.000 0.755 285 G HN 0.382 nan 8.290 nan 0.000 0.634 286 E N 1.001 121.237 120.200 0.061 0.000 2.343 286 E HA 0.594 4.944 4.350 0.000 0.000 0.269 286 E C 1.195 177.828 176.600 0.056 0.000 1.047 286 E CA -0.231 56.203 56.400 0.058 0.000 0.874 286 E CB 1.537 31.268 29.700 0.053 0.000 1.033 286 E HN 2.402 nan 8.360 nan 0.000 0.409 287 G N 2.776 111.609 108.800 0.054 0.000 2.195 287 G HA2 -0.384 3.576 3.960 0.000 0.000 0.246 287 G HA3 -0.384 3.576 3.960 0.000 0.000 0.246 287 G C 0.779 175.715 174.900 0.060 0.000 0.984 287 G CA 0.375 45.507 45.100 0.054 0.000 0.633 287 G HN 0.741 nan 8.290 nan 0.000 0.525 288 N N 0.522 119.262 118.700 0.067 0.000 2.272 288 N HA -0.088 4.652 4.740 0.000 0.000 0.185 288 N C 1.971 177.529 175.510 0.080 0.000 1.014 288 N CA 1.539 54.636 53.050 0.078 0.000 0.870 288 N CB -0.067 38.477 38.487 0.094 0.000 0.975 288 N HN 0.669 nan 8.380 nan 0.000 0.433 289 E N 0.433 120.677 120.200 0.073 0.000 2.160 289 E HA -0.181 4.169 4.350 0.000 0.000 0.195 289 E C 1.616 178.260 176.600 0.073 0.000 0.991 289 E CA 0.971 57.414 56.400 0.072 0.000 0.810 289 E CB -0.056 29.682 29.700 0.063 0.000 0.742 289 E HN 0.377 nan 8.360 nan 0.000 0.466 290 R N 0.174 120.716 120.500 0.070 0.000 2.193 290 R HA 0.094 4.434 4.340 0.000 0.000 0.213 290 R C 2.311 178.660 176.300 0.081 0.000 1.055 290 R CA 0.898 57.041 56.100 0.072 0.000 0.995 290 R CB -0.076 30.262 30.300 0.064 0.000 0.893 290 R HN 0.105 nan 8.270 nan 0.000 0.459 291 R N 1.032 121.581 120.500 0.081 0.000 2.055 291 R HA 0.079 4.419 4.340 0.000 0.000 0.221 291 R C 0.353 176.719 176.300 0.109 0.000 1.154 291 R CA 0.467 56.621 56.100 0.090 0.000 0.975 291 R CB -0.007 30.343 30.300 0.082 0.000 0.869 291 R HN 0.013 nan 8.270 nan 0.000 0.437 292 L N 2.791 124.078 121.223 0.106 0.000 2.462 292 L HA 0.119 4.459 4.340 0.000 0.000 0.283 292 L C 0.504 177.433 176.870 0.098 0.000 1.166 292 L CA -0.026 54.880 54.840 0.110 0.000 0.964 292 L CB 1.110 43.242 42.059 0.121 0.000 1.294 292 L HN 0.485 nan 8.230 nan 0.000 0.449 293 T N -3.130 111.481 114.554 0.095 0.000 3.004 293 T HA 0.281 4.632 4.350 0.000 0.000 0.266 293 T C 1.309 176.037 174.700 0.046 0.000 0.986 293 T CA 0.343 62.488 62.100 0.076 0.000 0.902 293 T CB 1.002 69.926 68.868 0.093 0.000 1.118 293 T HN 0.668 nan 8.240 nan 0.000 0.522 294 G N 1.752 110.578 108.800 0.044 0.000 2.268 294 G HA2 -0.249 3.711 3.960 0.000 0.000 0.240 294 G HA3 -0.249 3.711 3.960 0.000 0.000 0.240 294 G C 0.253 175.140 174.900 -0.022 0.000 1.010 294 G CA -0.019 45.088 45.100 0.011 0.000 0.618 294 G HN 0.708 nan 8.290 nan 0.000 0.516 295 R N -0.453 120.021 120.500 -0.044 0.000 2.553 295 R HA 0.597 4.937 4.340 0.000 0.000 0.263 295 R C 0.854 177.107 176.300 -0.080 0.000 1.066 295 R CA -0.335 55.666 56.100 -0.165 0.000 1.135 295 R CB 0.246 30.344 30.300 -0.337 0.000 1.148 295 R HN 0.419 nan 8.270 nan 0.000 0.558 296 H N 1.005 120.075 119.070 0.000 0.000 2.886 296 H HA -0.142 4.414 4.556 0.000 0.000 0.294 296 H C -0.733 174.610 175.328 0.026 0.000 1.246 296 H CA 0.954 57.010 56.048 0.013 0.000 1.142 296 H CB -1.632 28.150 29.762 0.033 0.000 1.358 296 H HN 0.878 nan 8.280 nan 0.000 0.406 297 E N -1.079 119.167 120.200 0.076 0.000 2.416 297 E HA -0.182 4.168 4.350 0.000 0.000 0.249 297 E C 0.139 176.790 176.600 0.085 0.000 1.124 297 E CA 1.036 57.473 56.400 0.061 0.000 0.732 297 E CB -1.151 28.588 29.700 0.065 0.000 1.286 297 E HN 0.764 nan 8.360 nan 0.000 0.394 298 T N -3.336 111.264 114.554 0.077 0.000 2.901 298 T HA 0.802 5.152 4.350 0.000 0.000 0.293 298 T C -0.225 174.503 174.700 0.047 0.000 1.084 298 T CA -0.493 61.655 62.100 0.080 0.000 1.008 298 T CB 2.310 71.246 68.868 0.113 0.000 1.170 298 T HN 0.367 nan 8.240 nan 0.000 0.509 299 A N 0.963 123.813 122.820 0.049 0.000 2.312 299 A HA 0.655 4.975 4.320 0.000 0.000 0.328 299 A C -0.096 177.527 177.584 0.064 0.000 1.158 299 A CA -0.679 51.377 52.037 0.032 0.000 0.821 299 A CB 0.543 19.546 19.000 0.004 0.000 1.170 299 A HN 0.998 nan 8.150 nan 0.000 0.490 300 D N 1.001 121.431 120.400 0.050 0.000 2.525 300 D HA 0.057 4.697 4.640 0.000 0.000 0.235 300 D C 1.232 177.600 176.300 0.114 0.000 1.137 300 D CA 0.300 54.340 54.000 0.067 0.000 0.868 300 D CB 0.244 41.069 40.800 0.042 0.000 1.180 300 D HN 0.368 nan 8.370 nan 0.000 0.465 301 I N 1.995 122.644 120.570 0.132 0.000 2.335 301 I HA -0.248 3.922 4.170 0.000 0.000 0.251 301 I C 1.705 177.981 176.117 0.266 0.000 1.129 301 I CA 0.890 62.303 61.300 0.189 0.000 1.402 301 I CB -0.469 37.613 38.000 0.137 0.000 1.069 301 I HN 0.364 nan 8.210 nan 0.000 0.424 302 N N 0.499 119.292 118.700 0.155 0.000 2.368 302 N HA -0.008 4.732 4.740 0.000 0.000 0.176 302 N C 1.035 176.561 175.510 0.027 0.000 1.021 302 N CA 1.196 54.315 53.050 0.116 0.000 0.888 302 N CB -0.124 38.407 38.487 0.072 0.000 0.995 302 N HN 0.519 nan 8.380 nan 0.000 0.437 303 T N -1.619 112.934 114.554 -0.002 0.000 2.922 303 T HA 0.442 4.792 4.350 0.000 0.000 0.285 303 T C -0.405 174.195 174.700 -0.166 0.000 1.005 303 T CA -0.770 61.292 62.100 -0.063 0.000 1.061 303 T CB 1.446 70.302 68.868 -0.019 0.000 1.007 303 T HN 0.016 nan 8.240 nan 0.000 0.502 304 F N 2.230 121.976 119.950 -0.340 0.000 2.443 304 F HA 0.625 5.153 4.527 0.000 0.000 0.335 304 F C -0.016 175.766 175.800 -0.029 0.000 1.104 304 F CA -0.182 57.675 58.000 -0.238 0.000 1.013 304 F CB 1.540 40.371 39.000 -0.282 0.000 1.136 304 F HN 1.022 nan 8.300 nan 0.000 0.470 305 S N 5.291 120.721 115.700 -0.450 0.000 2.638 305 S HA 0.703 5.173 4.470 0.000 0.000 0.274 305 S C -1.691 172.788 174.600 -0.202 0.000 1.157 305 S CA -0.840 57.249 58.200 -0.185 0.000 0.826 305 S CB 2.122 65.249 63.200 -0.121 0.000 1.139 305 S HN 1.013 nan 8.310 nan 0.000 0.474 306 W N 0.226 121.444 121.300 -0.137 0.000 3.425 306 W HA 0.725 5.385 4.660 0.000 0.000 0.318 306 W C -0.852 175.659 176.519 -0.013 0.000 1.201 306 W CA -0.852 56.445 57.345 -0.079 0.000 1.212 306 W CB 0.941 30.396 29.460 -0.009 0.000 1.355 306 W HN 1.128 nan 8.180 nan 0.000 0.515 307 G N 0.626 109.487 108.800 0.102 0.000 3.022 307 G HA2 0.545 4.505 3.960 0.000 0.000 0.284 307 G HA3 0.545 4.505 3.960 0.000 0.000 0.284 307 G C -0.840 174.172 174.900 0.186 0.000 1.375 307 G CA -0.444 44.638 45.100 -0.031 0.000 0.902 307 G HN 0.367 nan 8.290 nan 0.000 0.538 308 V N 0.437 120.414 119.914 0.105 0.000 2.339 308 V HA 0.241 4.361 4.120 0.000 0.000 0.234 308 V C 2.630 178.780 176.094 0.092 0.000 1.053 308 V CA 1.804 64.191 62.300 0.145 0.000 1.042 308 V CB -0.241 31.653 31.823 0.118 0.000 0.678 308 V HN 0.821 nan 8.190 nan 0.000 0.475 309 A N 0.541 123.390 122.820 0.048 0.000 2.411 309 A HA 0.214 4.534 4.320 0.000 0.000 0.251 309 A C 0.611 178.210 177.584 0.026 0.000 1.317 309 A CA 0.004 52.063 52.037 0.036 0.000 0.904 309 A CB -0.882 18.129 19.000 0.019 0.000 0.993 309 A HN 0.488 nan 8.150 nan 0.000 0.504 310 N N 0.494 119.212 118.700 0.030 0.000 2.420 310 N HA 0.211 4.952 4.740 0.000 0.000 0.249 310 N C 0.777 176.291 175.510 0.007 0.000 1.033 310 N CA -0.162 52.892 53.050 0.006 0.000 0.944 310 N CB 0.437 38.916 38.487 -0.014 0.000 1.113 310 N HN 0.285 nan 8.380 nan 0.000 0.502 311 R N 1.858 122.356 120.500 -0.004 0.000 2.275 311 R HA 0.107 4.447 4.340 0.000 0.000 0.199 311 R C 1.461 177.754 176.300 -0.012 0.000 0.989 311 R CA 0.563 56.658 56.100 -0.008 0.000 1.016 311 R CB 0.277 30.575 30.300 -0.005 0.000 0.918 311 R HN 0.585 nan 8.270 nan 0.000 0.473 312 G N 0.358 109.146 108.800 -0.019 0.000 2.848 312 G HA2 0.062 4.022 3.960 0.000 0.000 0.208 312 G HA3 0.062 4.022 3.960 0.000 0.000 0.208 312 G C 0.364 175.248 174.900 -0.028 0.000 1.152 312 G CA 0.267 45.353 45.100 -0.023 0.000 0.789 312 G HN 0.292 nan 8.290 nan 0.000 0.531 313 A N -0.438 122.364 122.820 -0.029 0.000 2.252 313 A HA 0.675 4.995 4.320 0.000 0.000 0.305 313 A C 1.493 179.043 177.584 -0.056 0.000 1.097 313 A CA 0.120 52.130 52.037 -0.046 0.000 0.849 313 A CB 0.973 19.962 19.000 -0.018 0.000 1.142 313 A HN 0.081 nan 8.150 nan 0.000 0.499 314 S N -1.260 114.357 115.700 -0.137 0.000 2.425 314 S HA 0.127 4.597 4.470 0.000 0.000 0.225 314 S C 0.469 175.024 174.600 -0.076 0.000 1.024 314 S CA 0.753 58.859 58.200 -0.158 0.000 0.951 314 S CB -0.032 62.916 63.200 -0.421 0.000 0.796 314 S HN 0.497 nan 8.310 nan 0.000 0.498 315 V N 1.153 121.037 119.914 -0.050 0.000 2.876 315 V HA 0.554 4.675 4.120 0.000 0.000 0.312 315 V C -0.374 175.843 176.094 0.204 0.000 1.085 315 V CA -1.020 61.370 62.300 0.149 0.000 0.945 315 V CB 2.117 34.073 31.823 0.222 0.000 1.017 315 V HN 0.211 nan 8.190 nan 0.000 0.428 316 R N 2.274 122.914 120.500 0.233 0.000 2.628 316 R HA 0.816 5.156 4.340 0.000 0.000 0.288 316 R C -2.206 174.257 176.300 0.272 0.000 0.980 316 R CA -0.444 55.790 56.100 0.223 0.000 0.891 316 R CB 2.259 32.634 30.300 0.125 0.000 1.188 316 R HN 0.493 nan 8.270 nan 0.000 0.450 317 V N 3.647 123.718 119.914 0.260 0.000 2.350 317 V HA 0.416 4.537 4.120 0.000 0.000 0.285 317 V C 0.766 176.912 176.094 0.087 0.000 1.014 317 V CA -0.662 61.757 62.300 0.199 0.000 0.831 317 V CB 1.347 33.321 31.823 0.252 0.000 1.000 317 V HN 0.989 nan 8.190 nan 0.000 0.433 318 G N 3.836 112.633 108.800 -0.004 0.000 2.460 318 G HA2 0.028 3.988 3.960 0.000 0.000 0.230 318 G HA3 0.028 3.988 3.960 0.000 0.000 0.230 318 G C 1.003 175.864 174.900 -0.065 0.000 1.248 318 G CA -0.216 44.860 45.100 -0.041 0.000 0.863 318 G HN 0.631 nan 8.290 nan 0.000 0.549 319 R N 0.661 121.143 120.500 -0.031 0.000 2.113 319 R HA -0.136 4.204 4.340 0.000 0.000 0.244 319 R C 2.293 178.546 176.300 -0.079 0.000 1.142 319 R CA 1.738 57.815 56.100 -0.039 0.000 0.953 319 R CB -0.678 29.614 30.300 -0.013 0.000 0.860 319 R HN 0.876 nan 8.270 nan 0.000 0.438 320 E N -0.225 119.928 120.200 -0.077 0.000 2.051 320 E HA -0.162 4.188 4.350 0.000 0.000 0.192 320 E C 1.647 178.159 176.600 -0.146 0.000 0.991 320 E CA 1.926 58.275 56.400 -0.086 0.000 0.799 320 E CB 0.004 29.672 29.700 -0.054 0.000 0.748 320 E HN 0.427 nan 8.360 nan 0.000 0.449 321 T N -1.328 113.093 114.554 -0.222 0.000 3.085 321 T HA -0.063 4.288 4.350 0.000 0.000 0.263 321 T C 1.634 176.101 174.700 -0.389 0.000 1.127 321 T CA 1.027 62.960 62.100 -0.279 0.000 1.103 321 T CB 0.139 68.790 68.868 -0.361 0.000 0.921 321 T HN 0.190 nan 8.240 nan 0.000 0.510 322 E N 0.630 120.585 120.200 -0.408 0.000 2.033 322 E HA -0.163 4.187 4.350 0.000 0.000 0.189 322 E C 2.277 178.652 176.600 -0.375 0.000 0.979 322 E CA 0.719 56.745 56.400 -0.624 0.000 0.802 322 E CB -0.285 29.210 29.700 -0.341 0.000 0.763 322 E HN 0.671 nan 8.360 nan 0.000 0.449 323 Q N 0.203 119.885 119.800 -0.196 0.000 2.291 323 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 323 Q C 1.116 177.062 176.000 -0.090 0.000 0.970 323 Q CA 1.116 56.858 55.803 -0.103 0.000 0.876 323 Q CB -0.012 28.686 28.738 -0.066 0.000 0.935 323 Q HN 0.349 nan 8.270 nan 0.000 0.455 324 N N -1.287 117.341 118.700 -0.120 0.000 2.336 324 N HA 0.059 4.800 4.740 0.000 0.000 0.189 324 N C 0.668 176.138 175.510 -0.068 0.000 1.113 324 N CA 0.282 53.285 53.050 -0.078 0.000 0.858 324 N CB 0.537 38.982 38.487 -0.070 0.000 0.970 324 N HN 0.350 nan 8.380 nan 0.000 0.471 325 G N 2.109 110.846 108.800 -0.105 0.000 2.200 325 G HA2 -0.344 3.616 3.960 0.000 0.000 0.268 325 G HA3 -0.344 3.616 3.960 0.000 0.000 0.268 325 G C -0.117 174.792 174.900 0.014 0.000 0.986 325 G CA 1.248 46.338 45.100 -0.017 0.000 0.677 325 G HN 0.523 nan 8.290 nan 0.000 0.532 326 K N -2.035 118.335 120.400 -0.050 0.000 2.543 326 K HA 0.767 5.087 4.320 0.000 0.000 0.255 326 K C 0.198 176.761 176.600 -0.062 0.000 0.934 326 K CA -0.587 55.686 56.287 -0.023 0.000 0.810 326 K CB 1.927 34.419 32.500 -0.013 0.000 1.315 326 K HN 1.168 nan 8.250 nan 0.000 0.433 327 G N 1.226 110.004 108.800 -0.038 0.000 2.586 327 G HA2 0.289 4.249 3.960 0.000 0.000 0.105 327 G HA3 0.289 4.249 3.960 0.000 0.000 0.105 327 G C -1.968 172.957 174.900 0.042 0.000 1.129 327 G CA -0.079 44.983 45.100 -0.063 0.000 1.127 327 G HN 0.772 nan 8.290 nan 0.000 0.532 328 Y N -0.486 119.858 120.300 0.073 0.000 2.644 328 Y HA 0.857 5.408 4.550 0.000 0.000 0.338 328 Y C -0.721 175.298 175.900 0.197 0.000 1.119 328 Y CA -2.325 55.819 58.100 0.072 0.000 1.060 328 Y CB 1.081 39.550 38.460 0.015 0.000 1.294 328 Y HN 0.939 nan 8.280 nan 0.000 0.472 329 F N -0.925 119.229 119.950 0.340 0.000 2.618 329 F HA 0.760 5.288 4.527 0.000 0.000 0.332 329 F C -0.799 175.225 175.800 0.374 0.000 1.061 329 F CA -1.296 56.878 58.000 0.289 0.000 0.974 329 F CB 2.116 41.226 39.000 0.184 0.000 1.310 329 F HN 0.675 nan 8.300 nan 0.000 0.491 330 E N 1.545 121.998 120.200 0.421 0.000 2.155 330 E HA 0.136 4.486 4.350 0.000 0.000 0.264 330 E C -1.790 174.979 176.600 0.282 0.000 0.886 330 E CA -0.696 55.856 56.400 0.252 0.000 0.752 330 E CB 1.116 30.944 29.700 0.213 0.000 1.133 330 E HN 0.712 nan 8.360 nan 0.000 0.414 331 D N 4.216 124.758 120.400 0.237 0.000 2.339 331 D HA 0.101 4.741 4.640 0.000 0.000 0.241 331 D C 0.458 176.838 176.300 0.133 0.000 1.183 331 D CA -0.128 54.034 54.000 0.270 0.000 0.859 331 D CB 0.626 41.620 40.800 0.323 0.000 1.067 331 D HN 0.463 nan 8.370 nan 0.000 0.484 332 R N 2.922 123.459 120.500 0.062 0.000 2.310 332 R HA 0.155 4.495 4.340 0.000 0.000 0.202 332 R C 1.566 177.936 176.300 0.116 0.000 0.933 332 R CA 0.023 56.071 56.100 -0.086 0.000 1.054 332 R CB 0.575 30.714 30.300 -0.268 0.000 0.985 332 R HN 0.300 nan 8.270 nan 0.000 0.489 333 R N 0.864 121.478 120.500 0.190 0.000 2.093 333 R HA 0.027 4.367 4.340 0.000 0.000 0.224 333 R C -1.618 174.813 176.300 0.219 0.000 1.101 333 R CA 0.252 56.516 56.100 0.274 0.000 0.979 333 R CB -1.136 29.430 30.300 0.443 0.000 0.877 333 R HN 0.125 nan 8.270 nan 0.000 0.441 334 P HA 0.016 nan 4.420 nan 0.000 0.267 334 P C -0.813 176.443 177.300 -0.072 0.000 1.205 334 P CA 0.268 63.191 63.100 -0.296 0.000 0.765 334 P CB 1.045 32.383 31.700 -0.603 0.000 0.828 335 A N 3.023 125.827 122.820 -0.026 0.000 2.313 335 A HA 0.264 4.584 4.320 0.000 0.000 0.261 335 A C 1.603 179.148 177.584 -0.065 0.000 1.090 335 A CA 0.233 52.264 52.037 -0.009 0.000 0.807 335 A CB -0.254 18.765 19.000 0.032 0.000 1.055 335 A HN 0.581 nan 8.150 nan 0.000 0.492 336 S N 0.678 116.357 115.700 -0.035 0.000 2.440 336 S HA -0.188 4.282 4.470 0.000 0.000 0.238 336 S C 0.953 175.514 174.600 -0.065 0.000 1.010 336 S CA 1.367 59.545 58.200 -0.035 0.000 0.972 336 S CB -0.544 62.696 63.200 0.067 0.000 0.774 336 S HN 0.892 nan 8.310 nan 0.000 0.501 337 N N 1.293 119.971 118.700 -0.037 0.000 2.268 337 N HA 0.111 4.851 4.740 0.000 0.000 0.204 337 N C 0.530 175.969 175.510 -0.119 0.000 1.124 337 N CA -0.251 52.758 53.050 -0.067 0.000 0.838 337 N CB -0.484 38.030 38.487 0.046 0.000 0.994 337 N HN 0.470 nan 8.380 nan 0.000 0.489 338 M N 1.219 120.722 119.600 -0.162 0.000 2.240 338 M HA -0.029 4.451 4.480 0.000 0.000 0.346 338 M C -0.678 175.473 176.300 -0.249 0.000 1.236 338 M CA 0.637 55.828 55.300 -0.183 0.000 0.986 338 M CB 0.331 32.778 32.600 -0.255 0.000 1.786 338 M HN 0.012 nan 8.290 nan 0.000 0.457 339 D N 7.418 127.755 120.400 -0.105 0.000 2.316 339 D HA 0.269 4.909 4.640 0.000 0.000 0.245 339 D C -1.813 174.401 176.300 -0.144 0.000 1.171 339 D CA -1.803 52.180 54.000 -0.029 0.000 0.856 339 D CB 1.250 42.191 40.800 0.235 0.000 1.090 339 D HN 0.407 nan 8.370 nan 0.000 0.476 340 P HA -0.170 nan 4.420 nan 0.000 0.218 340 P C 1.096 178.312 177.300 -0.139 0.000 1.149 340 P CA 0.867 63.751 63.100 -0.359 0.000 0.817 340 P CB 0.172 31.538 31.700 -0.556 0.000 0.785 341 Y N 0.371 120.733 120.300 0.103 0.000 2.081 341 Y HA -0.175 4.375 4.550 0.000 0.000 0.280 341 Y C 2.711 178.657 175.900 0.075 0.000 1.163 341 Y CA 0.630 58.814 58.100 0.140 0.000 1.135 341 Y CB -1.880 36.709 38.460 0.215 0.000 0.970 341 Y HN -0.233 nan 8.280 nan 0.000 0.498 342 V N -1.034 119.018 119.914 0.231 0.000 2.261 342 V HA -0.256 3.864 4.120 0.000 0.000 0.246 342 V C 2.349 178.463 176.094 0.033 0.000 1.047 342 V CA 1.762 64.132 62.300 0.116 0.000 1.015 342 V CB -0.951 30.937 31.823 0.109 0.000 0.642 342 V HN 0.235 nan 8.190 nan 0.000 0.446 343 V N -0.859 119.037 119.914 -0.029 0.000 2.358 343 V HA -0.254 3.866 4.120 0.000 0.000 0.246 343 V C 2.617 178.639 176.094 -0.121 0.000 1.047 343 V CA 2.560 64.798 62.300 -0.103 0.000 1.035 343 V CB -0.628 31.019 31.823 -0.294 0.000 0.658 343 V HN 0.622 nan 8.190 nan 0.000 0.452 344 T N -0.126 114.330 114.554 -0.165 0.000 2.777 344 T HA -0.158 4.193 4.350 0.000 0.000 0.266 344 T C 2.131 176.823 174.700 -0.015 0.000 1.040 344 T CA 2.067 63.958 62.100 -0.350 0.000 1.141 344 T CB -0.179 68.355 68.868 -0.557 0.000 0.868 344 T HN 0.744 nan 8.240 nan 0.000 0.444 345 S N 0.417 116.149 115.700 0.053 0.000 2.377 345 S HA 0.055 4.525 4.470 0.000 0.000 0.223 345 S C 2.179 176.722 174.600 -0.096 0.000 1.030 345 S CA 0.768 58.871 58.200 -0.162 0.000 0.970 345 S CB -0.569 62.480 63.200 -0.252 0.000 0.830 345 S HN 0.485 nan 8.310 nan 0.000 0.473 346 M N 0.713 120.286 119.600 -0.045 0.000 2.358 346 M HA 0.100 4.580 4.480 0.000 0.000 0.264 346 M C 1.627 177.957 176.300 0.049 0.000 1.064 346 M CA 1.245 56.532 55.300 -0.022 0.000 1.093 346 M CB -0.300 32.245 32.600 -0.091 0.000 1.401 346 M HN 0.378 nan 8.290 nan 0.000 0.440 347 I N -0.550 120.037 120.570 0.028 0.000 2.406 347 I HA -0.139 4.032 4.170 0.000 0.000 0.249 347 I C 2.441 178.561 176.117 0.005 0.000 1.122 347 I CA 0.844 62.170 61.300 0.044 0.000 1.431 347 I CB -0.359 37.578 38.000 -0.106 0.000 1.087 347 I HN 0.277 nan 8.210 nan 0.000 0.424 348 A N -0.068 122.803 122.820 0.085 0.000 1.969 348 A HA -0.191 4.129 4.320 0.000 0.000 0.218 348 A C 2.299 179.971 177.584 0.148 0.000 1.169 348 A CA 1.367 53.530 52.037 0.209 0.000 0.635 348 A CB -0.387 18.771 19.000 0.265 0.000 0.810 348 A HN 0.383 nan 8.150 nan 0.000 0.445 349 E N -0.744 119.503 120.200 0.078 0.000 2.033 349 E HA -0.103 4.247 4.350 0.000 0.000 0.189 349 E C 1.643 178.332 176.600 0.149 0.000 0.979 349 E CA 1.432 57.882 56.400 0.085 0.000 0.802 349 E CB -0.074 29.645 29.700 0.030 0.000 0.763 349 E HN 0.486 nan 8.360 nan 0.000 0.449 350 T N -0.007 114.626 114.554 0.133 0.000 3.051 350 T HA -0.048 4.302 4.350 0.000 0.000 0.269 350 T C 1.475 176.315 174.700 0.234 0.000 1.127 350 T CA 1.156 63.309 62.100 0.088 0.000 1.107 350 T CB -0.016 68.794 68.868 -0.096 0.000 0.898 350 T HN 0.091 nan 8.240 nan 0.000 0.517 351 T N 0.306 115.011 114.554 0.251 0.000 3.018 351 T HA 0.365 4.716 4.350 0.000 0.000 0.246 351 T C 1.611 176.469 174.700 0.263 0.000 1.026 351 T CA 0.077 62.355 62.100 0.296 0.000 1.081 351 T CB 0.244 69.361 68.868 0.415 0.000 0.970 351 T HN 0.250 nan 8.240 nan 0.000 0.475 352 I N -0.026 120.686 120.570 0.238 0.000 3.341 352 I HA 0.058 4.228 4.170 0.000 0.000 0.243 352 I C 2.236 178.445 176.117 0.154 0.000 1.094 352 I CA 0.317 61.726 61.300 0.181 0.000 1.507 352 I CB -0.193 37.912 38.000 0.175 0.000 1.441 352 I HN -0.056 nan 8.210 nan 0.000 0.465 353 V N 0.228 120.237 119.914 0.159 0.000 2.237 353 V HA -0.237 3.883 4.120 0.000 0.000 0.245 353 V C 0.950 177.148 176.094 0.173 0.000 1.046 353 V CA 1.170 63.554 62.300 0.140 0.000 1.007 353 V CB -0.703 31.194 31.823 0.123 0.000 0.638 353 V HN 0.507 nan 8.190 nan 0.000 0.445 354 W N 1.736 123.051 121.300 0.025 0.000 2.181 354 W HA 0.405 5.066 4.660 0.000 0.000 0.335 354 W C 0.361 176.883 176.519 0.005 0.000 1.310 354 W CA 0.092 57.444 57.345 0.012 0.000 1.226 354 W CB 0.352 29.817 29.460 0.008 0.000 1.155 354 W HN -0.020 nan 8.180 nan 0.000 0.565 355 K N 0.000 119.920 120.400 -0.800 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 0.000 0.191 355 K CA 0.000 55.779 56.287 -0.847 0.000 0.838 355 K CB 0.000 32.261 32.500 -0.398 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543