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 1hxm_1_C DATA FIRST_RESID 1 DATA SEQUENCE AIELVPEHQT VPVSIGVPAT LRcSMKGEAI GNYYINWYRK TQGNTMTFIY DATA SEQUENCE REKDIYGPGF KDNFQGDIDI AKNLAVLKIL APSERDEGSY YcACDTLGMG DATA SEQUENCE GEYTDKLIFG KGTRVTVEPR SQPHTKPSVF VMKNGTNVAc LVKEFYPKDI DATA SEQUENCE RINLVSSKKI TEFDPAIVIS PSGKYNAVKL GKYEDSNSVT cSVQHDNKTV DATA SEQUENCE HSTDFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 I N 1.272 121.835 120.570 -0.011 0.000 2.428 2 I HA 0.679 4.848 4.170 -0.000 0.000 0.296 2 I C -0.639 175.428 176.117 -0.083 0.000 0.985 2 I CA -0.211 61.053 61.300 -0.060 0.000 1.260 2 I CB 1.393 39.320 38.000 -0.121 0.000 1.389 2 I HN 0.605 nan 8.210 nan 0.000 0.484 3 E N 7.000 127.146 120.200 -0.091 0.000 2.352 3 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 3 E C -2.125 174.428 176.600 -0.078 0.000 0.930 3 E CA -0.753 55.604 56.400 -0.071 0.000 0.765 3 E CB 2.116 31.797 29.700 -0.032 0.000 1.219 3 E HN 0.675 nan 8.360 nan 0.000 0.434 4 L N 3.266 124.447 121.223 -0.069 0.000 2.322 4 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 4 L C -0.986 175.873 176.870 -0.018 0.000 1.014 4 L CA -1.032 53.770 54.840 -0.065 0.000 0.815 4 L CB 1.882 43.881 42.059 -0.101 0.000 1.247 4 L HN 0.355 nan 8.230 nan 0.000 0.421 5 V N 4.029 123.937 119.914 -0.010 0.000 2.482 5 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 5 V C -2.170 173.936 176.094 0.021 0.000 1.026 5 V CA -1.577 60.731 62.300 0.013 0.000 0.856 5 V CB 1.785 33.615 31.823 0.011 0.000 1.001 5 V HN 0.595 nan 8.190 nan 0.000 0.424 6 P HA 0.144 nan 4.420 nan 0.000 0.272 6 P C 0.597 177.894 177.300 -0.006 0.000 1.223 6 P CA 0.042 63.175 63.100 0.055 0.000 0.784 6 P CB 1.751 33.504 31.700 0.089 0.000 0.923 7 E N 1.404 121.554 120.200 -0.083 0.000 2.017 7 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 7 E C 0.130 176.529 176.600 -0.335 0.000 0.997 7 E CA 1.164 57.387 56.400 -0.295 0.000 0.804 7 E CB 0.069 29.457 29.700 -0.519 0.000 0.757 7 E HN 0.561 nan 8.360 nan 0.000 0.448 8 H N -1.067 118.035 119.070 0.053 0.000 2.747 8 H HA 0.202 4.758 4.556 -0.000 0.000 0.371 8 H C 0.426 175.782 175.328 0.046 0.000 1.161 8 H CA -0.540 55.533 56.048 0.041 0.000 1.167 8 H CB 1.630 31.410 29.762 0.029 0.000 1.732 8 H HN 0.131 nan 8.280 nan 0.000 0.544 9 Q N 0.615 120.517 119.800 0.170 0.000 2.046 9 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 9 Q C -0.075 175.987 176.000 0.103 0.000 0.975 9 Q CA 1.236 57.104 55.803 0.109 0.000 0.836 9 Q CB 0.333 29.121 28.738 0.083 0.000 0.896 9 Q HN 0.467 nan 8.270 nan 0.000 0.428 10 T N 0.340 114.954 114.554 0.101 0.000 2.856 10 T HA 0.508 4.858 4.350 -0.000 0.000 0.283 10 T C -0.972 173.773 174.700 0.074 0.000 1.008 10 T CA -0.543 61.603 62.100 0.076 0.000 0.997 10 T CB 2.252 71.149 68.868 0.048 0.000 0.992 10 T HN -0.195 nan 8.240 nan 0.000 0.454 11 V N 5.483 125.435 119.914 0.063 0.000 2.445 11 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 11 V C -2.321 173.783 176.094 0.016 0.000 1.014 11 V CA -1.745 60.581 62.300 0.044 0.000 0.852 11 V CB 1.596 33.465 31.823 0.076 0.000 1.021 11 V HN 0.715 nan 8.190 nan 0.000 0.435 12 P HA 0.458 nan 4.420 nan 0.000 0.278 12 P C -0.762 176.533 177.300 -0.009 0.000 1.238 12 P CA -0.047 63.056 63.100 0.005 0.000 0.794 12 P CB 2.157 33.860 31.700 0.005 0.000 0.955 13 V N -0.754 119.155 119.914 -0.008 0.000 3.114 13 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 13 V C -0.611 175.471 176.094 -0.021 0.000 1.168 13 V CA -0.834 61.450 62.300 -0.027 0.000 1.015 13 V CB 1.923 33.716 31.823 -0.051 0.000 1.050 13 V HN 0.477 nan 8.190 nan 0.000 0.433 14 S N 2.726 118.406 115.700 -0.034 0.000 2.501 14 S HA 0.691 5.161 4.470 -0.000 0.000 0.301 14 S C -0.035 174.529 174.600 -0.061 0.000 1.096 14 S CA -0.602 57.576 58.200 -0.036 0.000 1.063 14 S CB 1.386 64.569 63.200 -0.029 0.000 1.042 14 S HN 0.769 nan 8.310 nan 0.000 0.494 15 I N 2.189 122.716 120.570 -0.071 0.000 2.880 15 I HA 0.039 4.209 4.170 -0.000 0.000 0.296 15 I C 1.588 177.649 176.117 -0.093 0.000 1.220 15 I CA 1.040 62.287 61.300 -0.088 0.000 1.435 15 I CB -0.073 37.865 38.000 -0.104 0.000 1.339 15 I HN 1.047 nan 8.210 nan 0.000 0.583 16 G N 4.479 113.218 108.800 -0.101 0.000 2.228 16 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.270 16 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.270 16 G C 0.189 175.031 174.900 -0.096 0.000 0.976 16 G CA 0.199 45.239 45.100 -0.100 0.000 0.636 16 G HN 0.471 nan 8.290 nan 0.000 0.542 17 V N 2.461 122.320 119.914 -0.092 0.000 2.318 17 V HA 0.385 4.505 4.120 -0.000 0.000 0.271 17 V C -1.588 174.448 176.094 -0.097 0.000 1.030 17 V CA -1.603 60.648 62.300 -0.083 0.000 0.844 17 V CB 1.296 33.080 31.823 -0.065 0.000 1.015 17 V HN 0.088 nan 8.190 nan 0.000 0.460 18 P HA 0.153 nan 4.420 nan 0.000 0.261 18 P C -0.371 176.863 177.300 -0.109 0.000 1.165 18 P CA 0.689 63.717 63.100 -0.120 0.000 0.759 18 P CB 0.481 32.118 31.700 -0.105 0.000 0.772 19 A N 2.418 125.158 122.820 -0.133 0.000 2.539 19 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 19 A C -0.463 177.036 177.584 -0.141 0.000 1.073 19 A CA -0.409 51.559 52.037 -0.116 0.000 0.700 19 A CB 1.507 20.439 19.000 -0.112 0.000 1.296 19 A HN 0.486 nan 8.150 nan 0.000 0.405 20 T N -0.273 114.213 114.554 -0.114 0.000 2.863 20 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 20 T C -0.681 173.938 174.700 -0.135 0.000 1.009 20 T CA -0.566 61.451 62.100 -0.139 0.000 0.989 20 T CB 0.797 69.603 68.868 -0.103 0.000 1.004 20 T HN 0.525 nan 8.240 nan 0.000 0.455 21 L N 2.394 123.485 121.223 -0.220 0.000 2.329 21 L HA 0.690 5.030 4.340 -0.000 0.000 0.279 21 L C 0.542 177.343 176.870 -0.114 0.000 1.014 21 L CA -0.993 53.734 54.840 -0.189 0.000 0.814 21 L CB 1.742 43.596 42.059 -0.341 0.000 1.257 21 L HN 0.578 nan 8.230 nan 0.000 0.424 22 R N 1.381 121.901 120.500 0.033 0.000 2.892 22 R HA 0.772 5.112 4.340 -0.000 0.000 0.265 22 R C -1.489 174.955 176.300 0.239 0.000 1.025 22 R CA -0.624 55.557 56.100 0.134 0.000 0.982 22 R CB 2.328 32.644 30.300 0.026 0.000 1.185 22 R HN 0.665 nan 8.270 nan 0.000 0.484 23 c N 1.434 120.177 118.600 0.239 0.000 2.924 23 c HA 0.394 4.964 4.570 -0.000 0.000 0.400 23 c C -0.650 173.478 174.090 0.063 0.000 1.032 23 c CA -0.462 55.951 56.329 0.140 0.000 1.236 23 c CB 0.569 43.150 42.510 0.118 0.000 1.660 23 c HN 0.922 nan 8.230 nan 0.000 0.510 24 S N 6.683 122.398 115.700 0.025 0.000 2.617 24 S HA 0.725 5.195 4.470 -0.000 0.000 0.283 24 S C -0.305 174.286 174.600 -0.015 0.000 1.189 24 S CA -0.640 57.567 58.200 0.010 0.000 1.036 24 S CB 1.532 64.737 63.200 0.009 0.000 1.014 24 S HN 1.010 nan 8.310 nan 0.000 0.522 25 M N 1.258 120.847 119.600 -0.018 0.000 2.494 25 M HA 0.555 5.035 4.480 -0.000 0.000 0.300 25 M C -1.222 175.063 176.300 -0.025 0.000 1.189 25 M CA -0.454 54.820 55.300 -0.043 0.000 0.982 25 M CB 1.330 33.898 32.600 -0.053 0.000 1.534 25 M HN 0.803 nan 8.290 nan 0.000 0.488 26 K N 0.315 120.695 120.400 -0.033 0.000 2.535 26 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 26 K C -0.338 176.255 176.600 -0.012 0.000 0.942 26 K CA 0.040 56.318 56.287 -0.015 0.000 0.798 26 K CB 1.884 34.378 32.500 -0.011 0.000 1.267 26 K HN 0.954 nan 8.250 nan 0.000 0.434 27 G N 1.636 110.438 108.800 0.004 0.000 2.136 27 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 27 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 27 G C -0.128 174.789 174.900 0.030 0.000 0.989 27 G CA 0.817 45.925 45.100 0.013 0.000 0.682 27 G HN 0.585 nan 8.290 nan 0.000 0.522 28 E N -1.721 118.501 120.200 0.035 0.000 2.421 28 E HA 0.663 5.013 4.350 -0.000 0.000 0.278 28 E C -0.171 176.468 176.600 0.066 0.000 1.141 28 E CA 0.126 56.567 56.400 0.068 0.000 0.880 28 E CB 0.074 29.854 29.700 0.132 0.000 1.381 28 E HN 1.289 nan 8.360 nan 0.000 0.436 29 A N 1.140 124.011 122.820 0.085 0.000 2.264 29 A HA 0.565 4.885 4.320 -0.000 0.000 0.304 29 A C 0.419 178.071 177.584 0.114 0.000 1.100 29 A CA -0.417 51.663 52.037 0.072 0.000 0.839 29 A CB 0.448 19.477 19.000 0.049 0.000 1.121 29 A HN 0.665 nan 8.150 nan 0.000 0.496 30 I N 0.969 121.591 120.570 0.087 0.000 3.812 30 I HA 0.179 4.349 4.170 -0.000 0.000 0.319 30 I C 1.286 177.462 176.117 0.099 0.000 1.353 30 I CA 0.558 61.922 61.300 0.106 0.000 1.170 30 I CB -0.260 37.783 38.000 0.073 0.000 1.057 30 I HN 0.739 nan 8.210 nan 0.000 0.411 31 G N 0.096 108.936 108.800 0.068 0.000 2.673 31 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 31 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 31 G C 1.132 176.003 174.900 -0.048 0.000 1.128 31 G CA 0.026 45.135 45.100 0.015 0.000 0.805 31 G HN 0.388 nan 8.290 nan 0.000 0.526 32 N N -0.919 117.752 118.700 -0.047 0.000 2.512 32 N HA 0.049 4.789 4.740 -0.000 0.000 0.183 32 N C -0.418 174.866 175.510 -0.377 0.000 1.073 32 N CA 0.344 53.267 53.050 -0.211 0.000 0.911 32 N CB 0.123 38.475 38.487 -0.226 0.000 0.964 32 N HN 0.307 nan 8.380 nan 0.000 0.447 33 Y N -1.038 119.204 120.300 -0.097 0.000 2.562 33 Y HA 0.348 4.898 4.550 -0.000 0.000 0.343 33 Y C -0.275 175.586 175.900 -0.064 0.000 1.025 33 Y CA -1.001 57.048 58.100 -0.084 0.000 1.082 33 Y CB 0.878 39.321 38.460 -0.028 0.000 1.264 33 Y HN -0.153 nan 8.280 nan 0.000 0.478 34 Y N 0.729 121.134 120.300 0.174 0.000 2.408 34 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 34 Y C -0.612 175.319 175.900 0.053 0.000 1.302 34 Y CA -0.775 57.372 58.100 0.079 0.000 1.384 34 Y CB 1.134 39.614 38.460 0.034 0.000 1.367 34 Y HN 0.307 nan 8.280 nan 0.000 0.525 35 I N 1.411 122.113 120.570 0.220 0.000 2.582 35 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 35 I C -1.460 174.673 176.117 0.025 0.000 1.066 35 I CA -0.756 60.593 61.300 0.081 0.000 1.053 35 I CB 1.688 39.770 38.000 0.137 0.000 1.241 35 I HN 0.614 nan 8.210 nan 0.000 0.421 36 N N 4.520 123.163 118.700 -0.095 0.000 2.284 36 N HA 0.618 5.358 4.740 -0.000 0.000 0.289 36 N C -2.002 173.392 175.510 -0.194 0.000 1.179 36 N CA -0.532 52.483 53.050 -0.057 0.000 0.774 36 N CB 1.455 39.962 38.487 0.033 0.000 1.548 36 N HN 0.380 nan 8.380 nan 0.000 0.473 37 W N 1.015 122.259 121.300 -0.094 0.000 2.683 37 W HA 0.536 5.196 4.660 -0.000 0.000 0.329 37 W C -1.001 175.351 176.519 -0.279 0.000 1.037 37 W CA -0.397 56.918 57.345 -0.050 0.000 1.232 37 W CB 0.989 30.422 29.460 -0.046 0.000 1.390 37 W HN 0.395 nan 8.180 nan 0.000 0.465 38 Y N 1.766 122.248 120.300 0.304 0.000 2.602 38 Y HA 0.702 5.252 4.550 0.000 0.000 0.342 38 Y C 0.190 176.183 175.900 0.155 0.000 1.029 38 Y CA -1.489 56.716 58.100 0.175 0.000 1.080 38 Y CB 2.347 40.971 38.460 0.273 0.000 1.284 38 Y HN 0.396 nan 8.280 nan 0.000 0.485 39 R N 0.312 120.895 120.500 0.138 0.000 2.739 39 R HA 0.677 5.017 4.340 -0.000 0.000 0.271 39 R C -2.103 174.184 176.300 -0.021 0.000 1.010 39 R CA -1.228 54.770 56.100 -0.170 0.000 0.897 39 R CB 1.983 31.807 30.300 -0.793 0.000 1.236 39 R HN 0.564 nan 8.270 nan 0.000 0.466 40 K N 1.710 122.087 120.400 -0.039 0.000 2.535 40 K HA 0.313 4.633 4.320 -0.000 0.000 0.253 40 K C -1.149 175.453 176.600 0.003 0.000 0.953 40 K CA -0.578 55.737 56.287 0.046 0.000 0.863 40 K CB 2.282 34.876 32.500 0.156 0.000 1.111 40 K HN 0.856 nan 8.250 nan 0.000 0.431 41 T N -0.797 113.772 114.554 0.025 0.000 2.926 41 T HA 0.268 4.618 4.350 -0.000 0.000 0.289 41 T C -0.226 174.506 174.700 0.053 0.000 1.054 41 T CA -1.047 61.082 62.100 0.049 0.000 1.015 41 T CB 1.316 70.228 68.868 0.073 0.000 1.167 41 T HN 0.540 nan 8.240 nan 0.000 0.526 42 Q N 0.576 120.409 119.800 0.054 0.000 2.330 42 Q HA 0.446 4.786 4.340 -0.000 0.000 0.279 42 Q C 1.172 177.197 176.000 0.043 0.000 1.024 42 Q CA 0.423 56.253 55.803 0.044 0.000 0.900 42 Q CB 0.067 28.830 28.738 0.042 0.000 1.221 42 Q HN 1.468 nan 8.270 nan 0.000 0.396 43 G N 2.884 111.705 108.800 0.035 0.000 5.219 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 43 G C -0.351 174.573 174.900 0.039 0.000 1.495 43 G CA -0.007 45.113 45.100 0.034 0.000 0.988 43 G HN 0.738 nan 8.290 nan 0.000 0.707 44 N N 2.571 121.303 118.700 0.053 0.000 2.422 44 N HA 0.494 5.234 4.740 -0.000 0.000 0.264 44 N C -0.579 174.967 175.510 0.060 0.000 1.063 44 N CA 0.469 53.557 53.050 0.064 0.000 0.959 44 N CB 1.322 39.864 38.487 0.091 0.000 1.087 44 N HN 0.447 nan 8.380 nan 0.000 0.483 45 T N 2.127 116.710 114.554 0.048 0.000 2.824 45 T HA 0.237 4.587 4.350 -0.000 0.000 0.280 45 T C 0.733 175.456 174.700 0.039 0.000 0.995 45 T CA -0.448 61.673 62.100 0.035 0.000 1.009 45 T CB 0.772 69.645 68.868 0.010 0.000 0.955 45 T HN 0.509 nan 8.240 nan 0.000 0.452 46 M N 3.696 123.319 119.600 0.038 0.000 3.179 46 M HA -0.159 4.321 4.480 -0.000 0.000 0.169 46 M C 0.164 176.554 176.300 0.150 0.000 1.319 46 M CA 0.253 55.583 55.300 0.050 0.000 0.819 46 M CB -1.547 31.007 32.600 -0.076 0.000 1.251 46 M HN 0.800 nan 8.290 nan 0.000 0.673 47 T N 0.513 115.171 114.554 0.173 0.000 2.902 47 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 47 T C -0.288 174.495 174.700 0.140 0.000 1.009 47 T CA -0.941 61.256 62.100 0.162 0.000 1.051 47 T CB 1.351 70.286 68.868 0.112 0.000 0.999 47 T HN 0.451 nan 8.240 nan 0.000 0.474 48 F N 2.495 122.381 119.950 -0.107 0.000 2.438 48 F HA 0.503 5.030 4.527 -0.000 0.000 0.356 48 F C 0.333 175.688 175.800 -0.743 0.000 1.099 48 F CA -1.267 56.446 58.000 -0.479 0.000 1.185 48 F CB 0.078 38.880 39.000 -0.329 0.000 1.115 48 F HN 0.608 nan 8.300 nan 0.000 0.526 49 I N 4.606 124.222 120.570 -1.589 0.000 3.345 49 I HA 0.137 4.307 4.170 -0.000 0.000 0.258 49 I C -1.017 174.295 176.117 -1.343 0.000 1.134 49 I CA -0.147 60.232 61.300 -1.537 0.000 1.457 49 I CB 0.227 37.660 38.000 -0.946 0.000 1.425 49 I HN 0.548 nan 8.210 nan 0.000 0.461 50 Y N 1.347 120.856 120.300 -1.319 0.000 2.513 50 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 50 Y C -0.834 174.826 175.900 -0.400 0.000 1.055 50 Y CA -1.094 56.465 58.100 -0.901 0.000 1.020 50 Y CB 1.452 39.573 38.460 -0.565 0.000 1.301 50 Y HN -0.119 nan 8.280 nan 0.000 0.453 51 R N 3.368 123.321 120.500 -0.912 0.000 2.744 51 R HA 0.334 4.674 4.340 -0.000 0.000 0.279 51 R C -1.081 174.635 176.300 -0.973 0.000 0.977 51 R CA -0.955 54.810 56.100 -0.558 0.000 0.906 51 R CB 1.680 31.889 30.300 -0.151 0.000 1.197 51 R HN 0.798 nan 8.270 nan 0.000 0.463 52 E N 3.779 123.707 120.200 -0.453 0.000 3.490 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.232 52 E C -1.133 175.375 176.600 -0.153 0.000 0.943 52 E CA 1.319 57.622 56.400 -0.162 0.000 0.933 52 E CB -0.066 29.694 29.700 0.099 0.000 0.890 52 E HN 0.374 nan 8.360 nan 0.000 0.576 53 K N 4.624 125.022 120.400 -0.003 0.000 6.320 53 K HA -0.180 4.140 4.320 -0.000 0.000 0.744 53 K C -0.535 176.100 176.600 0.059 0.000 1.766 53 K CA 0.854 57.213 56.287 0.120 0.000 1.669 53 K CB -1.158 31.407 32.500 0.108 0.000 2.014 53 K HN 0.875 nan 8.250 nan 0.000 0.322 54 D N -0.156 120.404 120.400 0.266 0.000 2.860 54 D HA -0.244 4.396 4.640 -0.000 0.000 0.229 54 D C 0.141 176.562 176.300 0.201 0.000 1.169 54 D CA 1.452 55.660 54.000 0.346 0.000 0.737 54 D CB -0.701 40.260 40.800 0.267 0.000 1.080 54 D HN 0.478 nan 8.370 nan 0.000 0.424 55 I N 0.610 121.072 120.570 -0.180 0.000 2.312 55 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 55 I C 0.061 176.021 176.117 -0.261 0.000 1.008 55 I CA -0.553 60.671 61.300 -0.126 0.000 1.226 55 I CB 0.655 38.545 38.000 -0.184 0.000 1.371 55 I HN -0.192 nan 8.210 nan 0.000 0.468 56 Y N 3.429 123.804 120.300 0.124 0.000 2.524 56 Y HA 0.656 5.206 4.550 -0.000 0.000 0.344 56 Y C 0.827 176.812 175.900 0.142 0.000 1.012 56 Y CA -0.726 57.425 58.100 0.085 0.000 1.068 56 Y CB 2.068 40.627 38.460 0.164 0.000 1.249 56 Y HN 0.567 nan 8.280 nan 0.000 0.468 57 G N 1.295 110.167 108.800 0.120 0.000 2.504 57 G HA2 0.440 4.400 3.960 -0.000 0.000 0.288 57 G HA3 0.440 4.400 3.960 -0.000 0.000 0.288 57 G C -2.859 172.284 174.900 0.405 0.000 1.182 57 G CA -1.828 43.418 45.100 0.243 0.000 0.894 57 G HN 0.321 nan 8.290 nan 0.000 0.521 58 P HA 0.156 nan 4.420 nan 0.000 0.258 58 P C 0.857 178.339 177.300 0.303 0.000 1.187 58 P CA 1.788 65.053 63.100 0.274 0.000 0.767 58 P CB 0.631 32.451 31.700 0.200 0.000 0.770 59 G N 2.040 110.958 108.800 0.196 0.000 2.136 59 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 59 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 59 G C 0.448 175.326 174.900 -0.037 0.000 0.989 59 G CA -0.320 44.808 45.100 0.047 0.000 0.682 59 G HN 0.443 nan 8.290 nan 0.000 0.522 60 F N -0.260 119.779 119.950 0.148 0.000 2.720 60 F HA 0.332 4.859 4.527 -0.000 0.000 0.301 60 F C 2.141 178.063 175.800 0.204 0.000 1.103 60 F CA 0.772 58.919 58.000 0.245 0.000 1.291 60 F CB 0.319 39.409 39.000 0.150 0.000 1.086 60 F HN 0.126 nan 8.300 nan 0.000 0.592 61 K N 0.999 121.460 120.400 0.102 0.000 2.097 61 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 61 K C 1.406 177.861 176.600 -0.241 0.000 1.050 61 K CA 1.751 57.768 56.287 -0.450 0.000 0.938 61 K CB -0.441 31.811 32.500 -0.414 0.000 0.718 61 K HN 0.076 nan 8.250 nan 0.000 0.442 62 D N 0.028 120.373 120.400 -0.091 0.000 2.097 62 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 62 D C 1.570 177.811 176.300 -0.098 0.000 0.989 62 D CA 1.033 54.980 54.000 -0.089 0.000 0.827 62 D CB -0.217 40.543 40.800 -0.067 0.000 0.966 62 D HN 0.252 nan 8.370 nan 0.000 0.456 63 N N -0.705 117.952 118.700 -0.072 0.000 2.402 63 N HA -0.024 4.716 4.740 -0.000 0.000 0.174 63 N C 0.027 175.337 175.510 -0.334 0.000 1.027 63 N CA 0.177 53.099 53.050 -0.214 0.000 0.891 63 N CB 0.439 38.758 38.487 -0.281 0.000 1.016 63 N HN 0.010 nan 8.380 nan 0.000 0.439 64 F N 0.442 120.393 119.950 0.001 0.000 2.497 64 F HA 0.465 4.992 4.527 0.000 0.000 0.331 64 F C 0.468 176.298 175.800 0.049 0.000 1.060 64 F CA -0.700 57.331 58.000 0.053 0.000 0.989 64 F CB 1.468 40.598 39.000 0.215 0.000 1.245 64 F HN -0.212 nan 8.300 nan 0.000 0.486 65 Q N 0.905 120.834 119.800 0.215 0.000 2.406 65 Q HA 0.416 4.756 4.340 -0.000 0.000 0.244 65 Q C -0.866 175.084 176.000 -0.084 0.000 0.884 65 Q CA -0.435 55.444 55.803 0.127 0.000 0.813 65 Q CB 1.687 30.427 28.738 0.005 0.000 1.368 65 Q HN 0.917 nan 8.270 nan 0.000 0.439 66 G N 2.126 110.726 108.800 -0.333 0.000 2.476 66 G HA2 0.533 4.493 3.960 -0.000 0.000 0.286 66 G HA3 0.533 4.493 3.960 -0.000 0.000 0.286 66 G C -0.788 173.794 174.900 -0.530 0.000 1.177 66 G CA 0.152 44.713 45.100 -0.897 0.000 0.870 66 G HN 0.634 nan 8.290 nan 0.000 0.528 67 D N -1.118 119.112 120.400 -0.284 0.000 2.742 67 D HA 0.282 4.922 4.640 -0.000 0.000 0.262 67 D C -1.019 175.327 176.300 0.077 0.000 1.240 67 D CA -0.383 53.596 54.000 -0.035 0.000 0.752 67 D CB 2.121 42.906 40.800 -0.024 0.000 1.290 67 D HN 0.524 nan 8.370 nan 0.000 0.420 68 I N -1.421 119.215 120.570 0.110 0.000 2.828 68 I HA 0.620 4.790 4.170 -0.000 0.000 0.302 68 I C -1.215 174.955 176.117 0.088 0.000 1.101 68 I CA -0.575 60.799 61.300 0.124 0.000 1.031 68 I CB 2.729 40.818 38.000 0.149 0.000 1.231 68 I HN 0.071 nan 8.210 nan 0.000 0.427 69 D N 4.946 125.393 120.400 0.079 0.000 2.330 69 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 69 D C 0.270 176.602 176.300 0.053 0.000 1.306 69 D CA -0.327 53.708 54.000 0.058 0.000 0.956 69 D CB 1.906 42.734 40.800 0.047 0.000 1.261 69 D HN 0.859 nan 8.370 nan 0.000 0.544 70 I N 2.531 123.132 120.570 0.052 0.000 2.916 70 I HA -0.151 4.019 4.170 -0.000 0.000 0.267 70 I C 1.947 178.085 176.117 0.035 0.000 1.263 70 I CA 0.856 62.183 61.300 0.045 0.000 1.471 70 I CB 0.272 38.297 38.000 0.043 0.000 1.089 70 I HN 0.381 nan 8.210 nan 0.000 0.468 71 A N 0.409 123.249 122.820 0.033 0.000 1.978 71 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 71 A C 2.096 179.695 177.584 0.025 0.000 1.170 71 A CA 1.409 53.462 52.037 0.027 0.000 0.636 71 A CB -0.149 18.866 19.000 0.025 0.000 0.810 71 A HN 0.352 nan 8.150 nan 0.000 0.448 72 K N -1.293 119.124 120.400 0.029 0.000 2.447 72 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 72 K C -0.133 176.485 176.600 0.029 0.000 1.059 72 K CA -0.195 56.108 56.287 0.027 0.000 1.065 72 K CB 0.233 32.748 32.500 0.026 0.000 0.885 72 K HN 0.483 nan 8.250 nan 0.000 0.545 73 N N 1.579 120.299 118.700 0.034 0.000 2.671 73 N HA -0.227 4.513 4.740 -0.000 0.000 0.261 73 N C -1.073 174.458 175.510 0.036 0.000 1.053 73 N CA 0.590 53.661 53.050 0.036 0.000 0.732 73 N CB -0.901 37.603 38.487 0.028 0.000 0.887 73 N HN 0.281 nan 8.380 nan 0.000 0.546 74 L N -0.100 121.153 121.223 0.051 0.000 2.403 74 L HA 0.840 5.180 4.340 -0.000 0.000 0.253 74 L C -1.008 175.923 176.870 0.102 0.000 1.045 74 L CA -0.572 54.306 54.840 0.063 0.000 0.845 74 L CB 1.953 44.047 42.059 0.058 0.000 1.447 74 L HN 0.139 nan 8.230 nan 0.000 0.411 75 A N 1.810 124.720 122.820 0.150 0.000 2.343 75 A HA 0.735 5.055 4.320 -0.000 0.000 0.316 75 A C -1.204 176.636 177.584 0.427 0.000 1.104 75 A CA -0.385 51.813 52.037 0.268 0.000 0.768 75 A CB 1.532 20.649 19.000 0.195 0.000 1.213 75 A HN 0.826 nan 8.150 nan 0.000 0.456 76 V N 0.576 120.686 119.914 0.326 0.000 2.823 76 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 76 V C -1.102 174.878 176.094 -0.190 0.000 1.072 76 V CA -0.916 61.451 62.300 0.111 0.000 0.937 76 V CB 1.564 33.395 31.823 0.013 0.000 1.013 76 V HN 1.158 nan 8.190 nan 0.000 0.430 77 L N 3.341 124.241 121.223 -0.539 0.000 2.441 77 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 77 L C -0.506 176.119 176.870 -0.409 0.000 0.973 77 L CA -0.331 54.068 54.840 -0.735 0.000 0.842 77 L CB 1.775 42.914 42.059 -1.533 0.000 1.239 77 L HN 0.853 nan 8.230 nan 0.000 0.406 78 K N 6.471 126.727 120.400 -0.240 0.000 2.211 78 K HA 0.596 4.916 4.320 -0.000 0.000 0.275 78 K C -0.904 175.586 176.600 -0.183 0.000 1.024 78 K CA -0.393 55.785 56.287 -0.182 0.000 0.887 78 K CB 1.687 34.104 32.500 -0.138 0.000 1.084 78 K HN 0.528 nan 8.250 nan 0.000 0.463 79 I N 5.097 125.513 120.570 -0.256 0.000 2.304 79 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 79 I C 1.073 176.982 176.117 -0.345 0.000 1.018 79 I CA -0.423 60.608 61.300 -0.447 0.000 1.260 79 I CB 0.791 38.535 38.000 -0.426 0.000 1.390 79 I HN 0.548 nan 8.210 nan 0.000 0.475 80 L N 5.329 126.331 121.223 -0.367 0.000 2.034 80 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 80 L C 1.278 178.013 176.870 -0.225 0.000 1.074 80 L CA 0.784 55.477 54.840 -0.246 0.000 0.748 80 L CB -0.217 41.716 42.059 -0.209 0.000 0.905 80 L HN 0.701 nan 8.230 nan 0.000 0.439 81 A N 0.070 122.732 122.820 -0.264 0.000 2.842 81 A HA 0.545 4.865 4.320 -0.000 0.000 0.339 81 A C -2.469 174.988 177.584 -0.212 0.000 1.177 81 A CA -1.280 50.636 52.037 -0.202 0.000 0.797 81 A CB -0.168 18.733 19.000 -0.164 0.000 1.094 81 A HN -0.050 nan 8.150 nan 0.000 0.474 82 P HA 0.173 nan 4.420 nan 0.000 0.267 82 P C 0.393 177.629 177.300 -0.108 0.000 1.201 82 P CA 0.613 63.620 63.100 -0.155 0.000 0.775 82 P CB 0.883 32.508 31.700 -0.124 0.000 0.854 83 S N 0.145 115.805 115.700 -0.067 0.000 2.752 83 S HA 0.340 4.810 4.470 -0.000 0.000 0.284 83 S C 0.722 175.313 174.600 -0.015 0.000 1.189 83 S CA -0.661 57.508 58.200 -0.052 0.000 0.835 83 S CB 0.876 64.042 63.200 -0.056 0.000 1.192 83 S HN 0.217 nan 8.310 nan 0.000 0.506 84 E N 1.195 121.384 120.200 -0.018 0.000 2.038 84 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 84 E C 1.868 178.492 176.600 0.040 0.000 1.000 84 E CA 1.520 57.923 56.400 0.005 0.000 0.803 84 E CB -0.357 29.338 29.700 -0.007 0.000 0.750 84 E HN 0.573 nan 8.360 nan 0.000 0.448 85 R N 0.807 121.328 120.500 0.036 0.000 2.261 85 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 85 R C 0.708 177.084 176.300 0.127 0.000 1.141 85 R CA 1.162 57.299 56.100 0.063 0.000 1.001 85 R CB -0.165 30.156 30.300 0.036 0.000 0.866 85 R HN 0.245 nan 8.270 nan 0.000 0.468 86 D N 0.376 120.865 120.400 0.150 0.000 2.339 86 D HA -0.046 4.594 4.640 -0.000 0.000 0.217 86 D C 0.129 176.621 176.300 0.320 0.000 1.050 86 D CA 0.262 54.436 54.000 0.289 0.000 0.856 86 D CB 0.135 41.074 40.800 0.231 0.000 0.922 86 D HN 0.311 nan 8.370 nan 0.000 0.518 87 E N 0.596 120.916 120.200 0.201 0.000 2.290 87 E HA 0.404 4.754 4.350 -0.000 0.000 0.277 87 E C 0.254 176.970 176.600 0.194 0.000 1.035 87 E CA -0.244 56.270 56.400 0.189 0.000 0.873 87 E CB 0.626 30.395 29.700 0.115 0.000 1.029 87 E HN 0.150 nan 8.360 nan 0.000 0.419 88 G N 2.320 111.258 108.800 0.231 0.000 2.367 88 G HA2 0.080 4.040 3.960 -0.000 0.000 0.272 88 G HA3 0.080 4.040 3.960 -0.000 0.000 0.272 88 G C -1.216 173.778 174.900 0.156 0.000 1.271 88 G CA -0.661 44.523 45.100 0.138 0.000 0.893 88 G HN 0.458 nan 8.290 nan 0.000 0.485 89 S N -0.642 115.063 115.700 0.008 0.000 2.565 89 S HA 0.743 5.213 4.470 -0.000 0.000 0.290 89 S C -1.450 172.974 174.600 -0.292 0.000 1.150 89 S CA -0.203 57.948 58.200 -0.081 0.000 1.058 89 S CB 1.126 64.228 63.200 -0.162 0.000 1.032 89 S HN 0.416 nan 8.310 nan 0.000 0.510 90 Y N 1.199 121.345 120.300 -0.257 0.000 2.376 90 Y HA 0.490 5.040 4.550 0.000 0.000 0.340 90 Y C -0.862 174.962 175.900 -0.127 0.000 0.965 90 Y CA -0.778 57.301 58.100 -0.035 0.000 1.078 90 Y CB 1.184 39.725 38.460 0.136 0.000 1.193 90 Y HN 0.579 nan 8.280 nan 0.000 0.452 91 Y N 1.657 122.228 120.300 0.450 0.000 2.429 91 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 91 Y C -0.198 175.811 175.900 0.182 0.000 1.004 91 Y CA -1.431 56.878 58.100 0.349 0.000 1.075 91 Y CB 1.361 40.028 38.460 0.344 0.000 1.214 91 Y HN 0.601 nan 8.280 nan 0.000 0.455 92 c N 1.057 119.634 118.600 -0.038 0.000 2.329 92 c HA 1.000 5.570 4.570 -0.000 0.000 0.329 92 c C 0.061 173.949 174.090 -0.336 0.000 1.275 92 c CA -0.907 55.025 56.329 -0.663 0.000 1.726 92 c CB -0.154 41.712 42.510 -1.074 0.000 2.291 92 c HN 0.968 nan 8.230 nan 0.000 0.514 93 A N 2.009 124.573 122.820 -0.426 0.000 2.475 93 A HA 0.937 5.257 4.320 -0.000 0.000 0.301 93 A C -0.373 177.003 177.584 -0.348 0.000 1.059 93 A CA -0.381 51.324 52.037 -0.553 0.000 0.710 93 A CB 0.909 19.261 19.000 -1.079 0.000 1.288 93 A HN 1.930 nan 8.150 nan 0.000 0.408 94 C N 1.325 120.443 119.300 -0.303 0.000 2.712 94 C HA 0.958 5.418 4.460 -0.000 0.000 0.308 94 C C -1.193 173.779 174.990 -0.031 0.000 1.201 94 C CA -0.664 58.275 59.018 -0.132 0.000 1.554 94 C CB 1.585 29.206 27.740 -0.198 0.000 2.117 94 C HN 0.933 nan 8.230 nan 0.000 0.480 95 D N 1.166 121.686 120.400 0.199 0.000 2.671 95 D HA 0.392 5.032 4.640 -0.000 0.000 0.232 95 D C -0.437 176.121 176.300 0.430 0.000 1.114 95 D CA -0.086 54.074 54.000 0.267 0.000 0.858 95 D CB 1.553 42.437 40.800 0.139 0.000 1.544 95 D HN 0.632 nan 8.370 nan 0.000 0.471 96 T N 1.343 116.076 114.554 0.297 0.000 2.906 96 T HA -0.000 4.350 4.350 -0.000 0.000 0.320 96 T C 1.292 175.983 174.700 -0.015 0.000 1.088 96 T CA -0.322 61.737 62.100 -0.067 0.000 1.120 96 T CB 0.736 69.645 68.868 0.069 0.000 1.000 96 T HN 0.355 nan 8.240 nan 0.000 0.550 97 L N 1.764 122.844 121.223 -0.238 0.000 1.947 97 L HA 0.352 4.692 4.340 -0.000 0.000 0.211 97 L C 1.553 178.413 176.870 -0.017 0.000 1.098 97 L CA 1.987 56.641 54.840 -0.310 0.000 0.767 97 L CB -0.557 41.256 42.059 -0.410 0.000 0.891 97 L HN 0.863 nan 8.230 nan 0.000 0.436 98 G N -0.920 107.839 108.800 -0.069 0.000 4.379 98 G HA2 0.245 4.205 3.960 -0.000 0.000 0.243 98 G HA3 0.245 4.205 3.960 -0.000 0.000 0.243 98 G C -0.793 173.874 174.900 -0.389 0.000 1.009 98 G CA -0.427 44.636 45.100 -0.062 0.000 0.646 98 G HN 0.087 nan 8.290 nan 0.000 0.475 99 M N 1.902 121.023 119.600 -0.799 0.000 2.327 99 M HA 0.371 4.851 4.480 -0.000 0.000 0.353 99 M C 1.602 177.472 176.300 -0.717 0.000 1.539 99 M CA 0.128 54.980 55.300 -0.748 0.000 1.039 99 M CB 0.992 33.142 32.600 -0.750 0.000 1.967 99 M HN 0.198 nan 8.290 nan 0.000 0.459 100 G N 4.059 112.637 108.800 -0.369 0.000 2.479 100 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 100 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 100 G C 0.660 175.432 174.900 -0.214 0.000 1.115 100 G CA 0.580 45.535 45.100 -0.242 0.000 0.757 100 G HN 0.918 nan 8.290 nan 0.000 0.560 101 G N 0.110 108.760 108.800 -0.249 0.000 2.588 101 G HA2 0.421 4.381 3.960 -0.000 0.000 0.281 101 G HA3 0.421 4.381 3.960 -0.000 0.000 0.281 101 G C 0.107 174.962 174.900 -0.076 0.000 1.236 101 G CA -0.489 44.528 45.100 -0.139 0.000 0.969 101 G HN 0.255 nan 8.290 nan 0.000 0.504 102 E N 0.544 120.758 120.200 0.023 0.000 1.791 102 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 102 E C -0.663 176.059 176.600 0.204 0.000 1.213 102 E CA -0.189 56.281 56.400 0.115 0.000 0.991 102 E CB -0.603 29.136 29.700 0.064 0.000 1.068 102 E HN 0.646 nan 8.360 nan 0.000 0.417 103 Y N -0.442 119.849 120.300 -0.015 0.000 2.496 103 Y HA 0.649 5.199 4.550 0.000 0.000 0.331 103 Y C 0.096 175.994 175.900 -0.005 0.000 1.140 103 Y CA -1.498 56.595 58.100 -0.011 0.000 1.166 103 Y CB 1.566 40.013 38.460 -0.022 0.000 1.249 103 Y HN 0.099 nan 8.280 nan 0.000 0.479 104 T N 0.910 115.432 114.554 -0.053 0.000 2.837 104 T HA 0.086 4.436 4.350 -0.000 0.000 0.285 104 T C -0.257 174.279 174.700 -0.272 0.000 0.984 104 T CA -0.566 61.441 62.100 -0.155 0.000 1.049 104 T CB 0.598 69.433 68.868 -0.054 0.000 0.947 104 T HN 0.771 nan 8.240 nan 0.000 0.472 105 D N 3.367 123.596 120.400 -0.286 0.000 2.856 105 D HA 0.115 4.755 4.640 -0.000 0.000 0.242 105 D C 0.586 176.813 176.300 -0.122 0.000 1.226 105 D CA -0.128 53.721 54.000 -0.251 0.000 0.855 105 D CB -0.150 40.513 40.800 -0.228 0.000 1.065 105 D HN 0.622 nan 8.370 nan 0.000 0.462 106 K N -0.618 119.733 120.400 -0.082 0.000 2.126 106 K HA 0.324 4.644 4.320 -0.000 0.000 0.257 106 K C -0.302 176.277 176.600 -0.034 0.000 1.007 106 K CA -0.645 55.617 56.287 -0.042 0.000 0.928 106 K CB 1.358 33.846 32.500 -0.019 0.000 1.013 106 K HN -0.005 nan 8.250 nan 0.000 0.473 107 L N 2.612 123.800 121.223 -0.058 0.000 2.334 107 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 107 L C -0.358 176.414 176.870 -0.163 0.000 1.036 107 L CA -1.112 53.635 54.840 -0.155 0.000 0.807 107 L CB 1.393 43.274 42.059 -0.296 0.000 1.231 107 L HN 0.628 nan 8.230 nan 0.000 0.438 108 I N 2.323 122.749 120.570 -0.240 0.000 2.362 108 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 108 I C -0.640 175.307 176.117 -0.284 0.000 0.994 108 I CA -0.323 60.871 61.300 -0.177 0.000 1.158 108 I CB 1.310 39.203 38.000 -0.180 0.000 1.315 108 I HN 0.313 nan 8.210 nan 0.000 0.451 109 F N 3.238 123.135 119.950 -0.090 0.000 2.403 109 F HA 0.671 5.198 4.527 0.000 0.000 0.326 109 F C 1.047 176.819 175.800 -0.047 0.000 1.081 109 F CA -0.123 57.833 58.000 -0.074 0.000 1.041 109 F CB 1.600 40.542 39.000 -0.096 0.000 1.234 109 F HN 0.367 nan 8.300 nan 0.000 0.503 110 G N 0.929 109.866 108.800 0.228 0.000 2.489 110 G HA2 0.431 4.391 3.960 -0.000 0.000 0.327 110 G HA3 0.431 4.391 3.960 -0.000 0.000 0.327 110 G C -1.217 173.823 174.900 0.232 0.000 1.189 110 G CA -0.952 44.232 45.100 0.140 0.000 0.962 110 G HN 0.434 nan 8.290 nan 0.000 0.486 111 K N -0.198 120.301 120.400 0.165 0.000 2.319 111 K HA 0.295 4.615 4.320 -0.000 0.000 0.265 111 K C 0.898 177.622 176.600 0.207 0.000 1.000 111 K CA 0.073 56.474 56.287 0.190 0.000 0.943 111 K CB 0.839 33.409 32.500 0.117 0.000 0.950 111 K HN 0.502 nan 8.250 nan 0.000 0.485 112 G N 0.377 109.301 108.800 0.208 0.000 2.572 112 G HA2 0.164 4.124 3.960 -0.000 0.000 0.261 112 G HA3 0.164 4.124 3.960 -0.000 0.000 0.261 112 G C -0.530 174.322 174.900 -0.079 0.000 1.197 112 G CA -0.278 44.688 45.100 -0.222 0.000 0.870 112 G HN 0.468 nan 8.290 nan 0.000 0.548 113 T N -0.795 113.718 114.554 -0.069 0.000 2.809 113 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 113 T C -0.059 174.681 174.700 0.067 0.000 0.992 113 T CA -0.810 61.320 62.100 0.050 0.000 0.957 113 T CB 0.884 69.820 68.868 0.115 0.000 0.942 113 T HN 0.580 nan 8.240 nan 0.000 0.439 114 R N 3.860 124.401 120.500 0.069 0.000 2.265 114 R HA 0.571 4.911 4.340 -0.000 0.000 0.314 114 R C -0.207 176.161 176.300 0.112 0.000 1.053 114 R CA -0.602 55.555 56.100 0.096 0.000 0.931 114 R CB 0.625 30.968 30.300 0.071 0.000 1.024 114 R HN 0.644 nan 8.270 nan 0.000 0.457 115 V N 1.680 121.689 119.914 0.158 0.000 2.483 115 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 115 V C -0.430 175.727 176.094 0.105 0.000 1.035 115 V CA -0.515 61.844 62.300 0.099 0.000 0.896 115 V CB 1.739 33.582 31.823 0.033 0.000 0.986 115 V HN 0.881 nan 8.190 nan 0.000 0.447 116 T N 2.252 116.847 114.554 0.068 0.000 2.792 116 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 116 T C -0.441 174.289 174.700 0.050 0.000 0.990 116 T CA -0.660 61.480 62.100 0.066 0.000 0.960 116 T CB 1.246 70.149 68.868 0.059 0.000 0.939 116 T HN 0.785 nan 8.240 nan 0.000 0.439 117 V N 3.599 123.545 119.914 0.053 0.000 2.407 117 V HA 0.493 4.613 4.120 -0.000 0.000 0.278 117 V C -0.062 176.051 176.094 0.033 0.000 1.037 117 V CA -0.555 61.763 62.300 0.029 0.000 0.900 117 V CB 1.029 32.864 31.823 0.021 0.000 0.983 117 V HN 0.868 nan 8.190 nan 0.000 0.459 118 E N 5.001 125.215 120.200 0.023 0.000 2.293 118 E HA 0.476 4.826 4.350 -0.000 0.000 0.270 118 E C -2.665 173.924 176.600 -0.019 0.000 0.879 118 E CA -1.973 54.452 56.400 0.042 0.000 0.756 118 E CB 2.656 32.417 29.700 0.103 0.000 1.208 118 E HN 0.353 nan 8.360 nan 0.000 0.428 119 P HA 0.004 nan 4.420 nan 0.000 0.273 119 P C -0.182 177.090 177.300 -0.045 0.000 1.258 119 P CA 0.034 63.050 63.100 -0.139 0.000 0.802 119 P CB 0.497 32.026 31.700 -0.284 0.000 1.040 120 R N -0.871 119.565 120.500 -0.106 0.000 2.674 120 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 120 R C -0.522 175.718 176.300 -0.100 0.000 1.016 120 R CA -0.684 55.376 56.100 -0.067 0.000 1.062 120 R CB 0.177 30.426 30.300 -0.085 0.000 1.142 120 R HN 0.249 nan 8.270 nan 0.000 0.517 121 S N 1.270 116.967 115.700 -0.005 0.000 2.558 121 S HA -0.009 4.461 4.470 -0.000 0.000 0.293 121 S C -0.077 174.452 174.600 -0.119 0.000 1.292 121 S CA -0.019 58.204 58.200 0.038 0.000 1.063 121 S CB 0.131 63.376 63.200 0.075 0.000 0.831 121 S HN 0.643 nan 8.310 nan 0.000 0.499 122 Q N 1.283 120.979 119.800 -0.173 0.000 2.804 122 Q HA 0.491 4.831 4.340 -0.000 0.000 0.302 122 Q C -3.323 172.672 176.000 -0.008 0.000 0.885 122 Q CA -1.900 53.781 55.803 -0.203 0.000 0.759 122 Q CB 0.613 29.097 28.738 -0.425 0.000 1.465 122 Q HN 0.348 nan 8.270 nan 0.000 0.432 123 P HA 0.084 nan 4.420 nan 0.000 0.271 123 P C -0.718 176.763 177.300 0.301 0.000 1.216 123 P CA 0.244 63.410 63.100 0.111 0.000 0.771 123 P CB 0.419 32.145 31.700 0.044 0.000 0.864 124 H N 0.672 119.877 119.070 0.226 0.000 2.895 124 H HA 0.173 4.729 4.556 0.000 0.000 0.371 124 H C 0.133 175.620 175.328 0.266 0.000 1.219 124 H CA 0.037 56.273 56.048 0.313 0.000 1.431 124 H CB 0.480 30.357 29.762 0.193 0.000 1.414 124 H HN 0.371 nan 8.280 nan 0.000 0.617 125 T N 2.135 116.971 114.554 0.471 0.000 3.011 125 T HA 0.109 4.459 4.350 -0.000 0.000 0.303 125 T C -0.418 174.514 174.700 0.387 0.000 0.997 125 T CA -0.934 61.377 62.100 0.351 0.000 1.007 125 T CB 1.600 70.641 68.868 0.287 0.000 1.017 125 T HN 0.433 nan 8.240 nan 0.000 0.443 126 K N 4.792 125.369 120.400 0.296 0.000 2.412 126 K HA 0.262 4.582 4.320 -0.000 0.000 0.281 126 K C -2.159 174.584 176.600 0.237 0.000 1.027 126 K CA -1.332 55.122 56.287 0.277 0.000 0.989 126 K CB 0.496 33.110 32.500 0.190 0.000 0.935 126 K HN 0.247 nan 8.250 nan 0.000 0.475 127 P HA 0.138 nan 4.420 nan 0.000 0.278 127 P C -1.116 176.248 177.300 0.107 0.000 1.266 127 P CA -0.609 62.577 63.100 0.143 0.000 0.807 127 P CB 1.287 32.991 31.700 0.007 0.000 1.094 128 S N -0.536 115.179 115.700 0.024 0.000 2.608 128 S HA 0.560 5.030 4.470 -0.000 0.000 0.291 128 S C -0.269 174.002 174.600 -0.549 0.000 1.146 128 S CA -0.662 57.339 58.200 -0.332 0.000 1.043 128 S CB 1.197 64.252 63.200 -0.241 0.000 1.037 128 S HN 0.278 nan 8.310 nan 0.000 0.520 129 V N 2.767 121.984 119.914 -1.161 0.000 2.569 129 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 129 V C -1.431 174.062 176.094 -1.002 0.000 1.044 129 V CA -0.537 61.337 62.300 -0.710 0.000 0.874 129 V CB 0.868 32.516 31.823 -0.291 0.000 1.002 129 V HN 0.820 nan 8.190 nan 0.000 0.424 130 F N 3.276 123.114 119.950 -0.187 0.000 2.598 130 F HA 0.842 5.369 4.527 -0.000 0.000 0.327 130 F C -0.065 175.708 175.800 -0.045 0.000 1.057 130 F CA -1.241 56.688 58.000 -0.118 0.000 0.957 130 F CB 2.177 41.105 39.000 -0.121 0.000 1.278 130 F HN 0.309 nan 8.300 nan 0.000 0.484 131 V N 4.398 124.418 119.914 0.176 0.000 2.612 131 V HA 0.604 4.724 4.120 -0.000 0.000 0.301 131 V C -1.113 175.042 176.094 0.102 0.000 1.059 131 V CA -0.694 61.672 62.300 0.110 0.000 0.886 131 V CB 1.619 33.482 31.823 0.066 0.000 1.007 131 V HN 0.723 nan 8.190 nan 0.000 0.426 132 M N 5.065 124.719 119.600 0.090 0.000 2.508 132 M HA 0.728 5.208 4.480 -0.000 0.000 0.327 132 M C -1.082 175.264 176.300 0.076 0.000 1.160 132 M CA -0.654 54.690 55.300 0.073 0.000 0.980 132 M CB 2.051 34.685 32.600 0.056 0.000 1.693 132 M HN 0.551 nan 8.290 nan 0.000 0.452 133 K N 1.179 121.619 120.400 0.067 0.000 2.409 133 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 133 K C -0.786 175.850 176.600 0.061 0.000 1.036 133 K CA -1.012 55.320 56.287 0.074 0.000 0.871 133 K CB 1.681 34.225 32.500 0.073 0.000 1.374 133 K HN 0.763 nan 8.250 nan 0.000 0.459 134 N N 0.477 119.216 118.700 0.064 0.000 3.304 134 N HA 0.095 4.835 4.740 -0.000 0.000 0.187 134 N C -1.173 174.368 175.510 0.052 0.000 1.482 134 N CA 0.485 53.566 53.050 0.051 0.000 0.785 134 N CB 0.751 39.265 38.487 0.045 0.000 1.619 134 N HN 0.868 nan 8.380 nan 0.000 0.624 135 G N 2.986 111.816 108.800 0.051 0.000 2.402 135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 135 G C 0.939 175.871 174.900 0.055 0.000 0.637 135 G CA 1.537 46.666 45.100 0.048 0.000 0.974 135 G HN 1.930 nan 8.290 nan 0.000 0.308 136 T N -1.734 112.863 114.554 0.071 0.000 9.777 136 T HA -0.355 3.995 4.350 -0.000 0.000 0.380 136 T C 0.559 175.310 174.700 0.085 0.000 1.708 136 T CA 2.335 64.483 62.100 0.080 0.000 2.643 136 T CB -1.810 67.079 68.868 0.035 0.000 2.761 136 T HN 1.470 nan 8.240 nan 0.000 1.136 137 N N 1.062 119.812 118.700 0.083 0.000 2.408 137 N HA 0.563 5.303 4.740 -0.000 0.000 0.257 137 N C -1.004 174.594 175.510 0.146 0.000 1.064 137 N CA -0.193 52.913 53.050 0.094 0.000 0.952 137 N CB 1.608 40.143 38.487 0.081 0.000 1.093 137 N HN 0.441 nan 8.380 nan 0.000 0.490 138 V N 1.145 121.191 119.914 0.219 0.000 2.709 138 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 138 V C -0.534 175.698 176.094 0.231 0.000 1.062 138 V CA -0.957 61.488 62.300 0.242 0.000 0.901 138 V CB 1.666 33.678 31.823 0.315 0.000 1.003 138 V HN 0.666 nan 8.190 nan 0.000 0.425 139 A N 2.766 125.681 122.820 0.158 0.000 2.374 139 A HA 0.686 5.006 4.320 -0.000 0.000 0.305 139 A C -0.618 177.033 177.584 0.111 0.000 1.053 139 A CA -0.422 51.699 52.037 0.140 0.000 0.726 139 A CB 1.428 20.498 19.000 0.117 0.000 1.229 139 A HN 0.983 nan 8.150 nan 0.000 0.431 140 c N 3.355 122.015 118.600 0.101 0.000 2.388 140 c HA 0.721 5.291 4.570 -0.000 0.000 0.362 140 c C -0.366 173.772 174.090 0.080 0.000 1.266 140 c CA -0.346 56.026 56.329 0.072 0.000 2.028 140 c CB -0.086 42.448 42.510 0.041 0.000 2.440 140 c HN 0.887 nan 8.230 nan 0.000 0.547 141 L N 7.875 129.156 121.223 0.096 0.000 2.366 141 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 141 L C -0.599 176.353 176.870 0.137 0.000 1.010 141 L CA 0.075 54.990 54.840 0.126 0.000 0.879 141 L CB 1.099 43.248 42.059 0.148 0.000 1.228 141 L HN 0.540 nan 8.230 nan 0.000 0.439 142 V N 5.101 125.079 119.914 0.108 0.000 2.408 142 V HA 0.375 4.495 4.120 -0.000 0.000 0.267 142 V C 0.256 176.494 176.094 0.239 0.000 1.047 142 V CA -0.490 61.871 62.300 0.102 0.000 0.937 142 V CB 0.545 32.368 31.823 0.001 0.000 0.999 142 V HN 0.621 nan 8.190 nan 0.000 0.472 143 K N 3.759 124.293 120.400 0.222 0.000 2.182 143 K HA 0.481 4.801 4.320 -0.000 0.000 0.262 143 K C -0.453 176.286 176.600 0.231 0.000 0.957 143 K CA -0.703 55.717 56.287 0.222 0.000 0.842 143 K CB 1.258 33.881 32.500 0.206 0.000 1.099 143 K HN 0.570 nan 8.250 nan 0.000 0.438 144 E N 1.765 122.056 120.200 0.152 0.000 3.179 144 E HA -0.218 4.132 4.350 -0.000 0.000 0.148 144 E C -1.139 175.583 176.600 0.204 0.000 1.916 144 E CA 1.046 57.508 56.400 0.103 0.000 0.709 144 E CB -1.196 28.568 29.700 0.106 0.000 1.081 144 E HN 0.565 nan 8.360 nan 0.000 0.351 145 F N 0.514 120.520 119.950 0.093 0.000 2.668 145 F HA 0.778 5.305 4.527 -0.000 0.000 0.309 145 F C -1.431 174.523 175.800 0.258 0.000 1.117 145 F CA -1.305 56.730 58.000 0.059 0.000 0.951 145 F CB 1.518 40.341 39.000 -0.296 0.000 1.323 145 F HN 0.066 nan 8.300 nan 0.000 0.451 146 Y N 2.854 123.411 120.300 0.428 0.000 2.521 146 Y HA 0.595 5.145 4.550 -0.000 0.000 0.332 146 Y C -2.923 173.190 175.900 0.355 0.000 1.121 146 Y CA -1.939 56.397 58.100 0.392 0.000 1.037 146 Y CB 2.649 41.234 38.460 0.208 0.000 1.330 146 Y HN 0.557 nan 8.280 nan 0.000 0.452 147 P HA 0.118 nan 4.420 nan 0.000 0.312 147 P C -0.057 177.143 177.300 -0.168 0.000 1.307 147 P CA 0.060 62.559 63.100 -1.001 0.000 0.738 147 P CB 1.332 32.535 31.700 -0.827 0.000 1.422 148 K N -0.554 119.678 120.400 -0.280 0.000 2.031 148 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 148 K C 0.456 176.972 176.600 -0.140 0.000 1.049 148 K CA 0.890 56.909 56.287 -0.448 0.000 0.939 148 K CB -0.792 31.473 32.500 -0.393 0.000 0.717 148 K HN 0.374 nan 8.250 nan 0.000 0.438 149 D N 1.051 121.393 120.400 -0.098 0.000 2.502 149 D HA -0.002 4.638 4.640 -0.000 0.000 0.249 149 D C -0.689 175.611 176.300 -0.001 0.000 1.188 149 D CA 0.708 54.673 54.000 -0.059 0.000 0.890 149 D CB 0.118 40.873 40.800 -0.076 0.000 1.140 149 D HN 0.211 nan 8.370 nan 0.000 0.505 150 I N 2.655 123.191 120.570 -0.056 0.000 2.908 150 I HA 0.406 4.576 4.170 -0.000 0.000 0.300 150 I C -1.368 174.678 176.117 -0.120 0.000 1.385 150 I CA -0.955 60.276 61.300 -0.115 0.000 1.004 150 I CB 1.502 39.264 38.000 -0.397 0.000 1.309 150 I HN 0.245 nan 8.210 nan 0.000 0.449 151 R N 6.569 126.996 120.500 -0.122 0.000 2.480 151 R HA 0.655 4.995 4.340 -0.000 0.000 0.306 151 R C -1.459 174.776 176.300 -0.108 0.000 0.958 151 R CA -0.714 55.331 56.100 -0.092 0.000 0.861 151 R CB 2.113 32.371 30.300 -0.069 0.000 1.171 151 R HN 0.472 nan 8.270 nan 0.000 0.445 152 I N 2.935 123.455 120.570 -0.083 0.000 2.389 152 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 152 I C -0.487 175.604 176.117 -0.043 0.000 0.999 152 I CA -0.782 60.472 61.300 -0.076 0.000 1.129 152 I CB 1.694 39.656 38.000 -0.064 0.000 1.288 152 I HN 0.355 nan 8.210 nan 0.000 0.444 153 N N 7.161 125.832 118.700 -0.048 0.000 2.354 153 N HA 0.470 5.210 4.740 -0.000 0.000 0.287 153 N C -1.093 174.390 175.510 -0.044 0.000 1.016 153 N CA -0.577 52.453 53.050 -0.035 0.000 0.871 153 N CB 2.789 41.254 38.487 -0.036 0.000 1.299 153 N HN 0.368 nan 8.380 nan 0.000 0.482 154 L N 2.297 123.487 121.223 -0.056 0.000 2.270 154 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 154 L C 0.014 176.754 176.870 -0.215 0.000 1.059 154 L CA -0.661 54.088 54.840 -0.150 0.000 0.839 154 L CB 0.984 42.920 42.059 -0.205 0.000 1.221 154 L HN 0.218 nan 8.230 nan 0.000 0.431 155 V N 2.406 122.227 119.914 -0.154 0.000 2.493 155 V HA 0.268 4.388 4.120 -0.000 0.000 0.292 155 V C 0.609 176.580 176.094 -0.205 0.000 1.016 155 V CA 0.294 62.517 62.300 -0.129 0.000 1.097 155 V CB 0.544 32.325 31.823 -0.071 0.000 0.947 155 V HN 0.813 nan 8.190 nan 0.000 0.479 156 S N 2.906 118.505 115.700 -0.167 0.000 2.548 156 S HA 0.380 4.850 4.470 -0.000 0.000 0.278 156 S C 0.592 175.157 174.600 -0.059 0.000 1.150 156 S CA -0.035 58.067 58.200 -0.163 0.000 0.907 156 S CB 2.139 65.148 63.200 -0.318 0.000 1.108 156 S HN 0.657 nan 8.310 nan 0.000 0.459 157 S N 2.894 118.574 115.700 -0.033 0.000 2.336 157 S HA 0.190 4.660 4.470 -0.000 0.000 0.216 157 S C 0.486 175.096 174.600 0.016 0.000 1.032 157 S CA 0.649 58.844 58.200 -0.008 0.000 0.973 157 S CB -0.147 63.048 63.200 -0.007 0.000 0.888 157 S HN 0.568 nan 8.310 nan 0.000 0.455 158 K N 3.095 123.516 120.400 0.034 0.000 2.334 158 K HA 0.239 4.559 4.320 -0.000 0.000 0.265 158 K C -1.009 175.662 176.600 0.118 0.000 1.039 158 K CA -0.186 56.134 56.287 0.055 0.000 0.920 158 K CB 0.831 33.355 32.500 0.041 0.000 1.160 158 K HN 0.428 nan 8.250 nan 0.000 0.451 159 K N 4.036 124.513 120.400 0.128 0.000 2.292 159 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 159 K C 0.697 177.304 176.600 0.011 0.000 0.940 159 K CA -0.691 55.716 56.287 0.199 0.000 0.811 159 K CB 1.580 34.270 32.500 0.318 0.000 1.120 159 K HN 0.220 nan 8.250 nan 0.000 0.428 160 I N 1.100 121.610 120.570 -0.100 0.000 2.188 160 I HA -0.099 4.071 4.170 -0.000 0.000 0.237 160 I C 0.869 176.870 176.117 -0.193 0.000 1.073 160 I CA 0.931 62.151 61.300 -0.133 0.000 1.359 160 I CB -0.029 37.885 38.000 -0.144 0.000 1.083 160 I HN 0.918 nan 8.210 nan 0.000 0.412 161 T N -1.624 112.716 114.554 -0.356 0.000 2.853 161 T HA 0.540 4.890 4.350 -0.000 0.000 0.311 161 T C -0.979 173.309 174.700 -0.686 0.000 1.307 161 T CA -0.915 60.932 62.100 -0.422 0.000 1.019 161 T CB 2.698 71.331 68.868 -0.392 0.000 1.264 161 T HN 0.109 nan 8.240 nan 0.000 0.497 162 E N 0.485 120.320 120.200 -0.608 0.000 2.256 162 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 162 E C -1.388 174.902 176.600 -0.517 0.000 0.877 162 E CA -0.737 55.318 56.400 -0.576 0.000 0.757 162 E CB 1.764 31.346 29.700 -0.197 0.000 1.183 162 E HN 0.503 nan 8.360 nan 0.000 0.418 163 F N 0.880 120.818 119.950 -0.019 0.000 2.432 163 F HA 0.251 4.778 4.527 -0.000 0.000 0.329 163 F C 0.831 176.635 175.800 0.007 0.000 1.076 163 F CA -1.072 56.923 58.000 -0.008 0.000 1.018 163 F CB 0.595 39.588 39.000 -0.011 0.000 1.201 163 F HN 0.215 nan 8.300 nan 0.000 0.489 164 D N 3.476 124.001 120.400 0.210 0.000 2.525 164 D HA 0.035 4.675 4.640 -0.000 0.000 0.235 164 D C -1.897 174.470 176.300 0.112 0.000 1.137 164 D CA -0.231 53.839 54.000 0.117 0.000 0.868 164 D CB 0.264 41.116 40.800 0.087 0.000 1.180 164 D HN 0.228 nan 8.370 nan 0.000 0.465 165 P HA 0.331 nan 4.420 nan 0.000 0.277 165 P C -1.340 175.999 177.300 0.065 0.000 1.276 165 P CA -0.616 62.529 63.100 0.074 0.000 0.788 165 P CB 0.807 32.537 31.700 0.050 0.000 1.114 166 A N 0.609 123.470 122.820 0.068 0.000 2.353 166 A HA 0.593 4.913 4.320 -0.000 0.000 0.299 166 A C -0.902 176.730 177.584 0.078 0.000 1.089 166 A CA -0.493 51.582 52.037 0.065 0.000 0.736 166 A CB 0.302 19.339 19.000 0.061 0.000 1.195 166 A HN 0.303 nan 8.150 nan 0.000 0.447 167 I N 2.480 123.091 120.570 0.069 0.000 2.354 167 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 167 I C -0.124 176.058 176.117 0.109 0.000 0.989 167 I CA -0.175 61.172 61.300 0.079 0.000 1.188 167 I CB 1.783 39.775 38.000 -0.013 0.000 1.342 167 I HN 0.387 nan 8.210 nan 0.000 0.457 168 V N 6.166 126.168 119.914 0.146 0.000 3.040 168 V HA 0.493 4.613 4.120 -0.000 0.000 0.312 168 V C -0.021 176.166 176.094 0.155 0.000 1.115 168 V CA -0.929 61.453 62.300 0.138 0.000 0.998 168 V CB 2.406 34.277 31.823 0.080 0.000 1.042 168 V HN 0.400 nan 8.190 nan 0.000 0.433 169 I N 2.504 123.109 120.570 0.057 0.000 2.441 169 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 169 I C 0.842 176.911 176.117 -0.080 0.000 1.049 169 I CA 0.259 61.505 61.300 -0.090 0.000 1.381 169 I CB 1.501 39.432 38.000 -0.115 0.000 1.409 169 I HN 0.855 nan 8.210 nan 0.000 0.523 170 S N 6.029 121.651 115.700 -0.129 0.000 2.669 170 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 170 S C -1.947 172.605 174.600 -0.080 0.000 1.225 170 S CA -1.203 56.946 58.200 -0.084 0.000 0.991 170 S CB 1.295 64.444 63.200 -0.085 0.000 0.987 170 S HN 0.374 nan 8.310 nan 0.000 0.552 171 P HA 0.019 nan 4.420 nan 0.000 0.220 171 P C 0.886 178.149 177.300 -0.061 0.000 1.148 171 P CA 0.977 64.047 63.100 -0.050 0.000 0.803 171 P CB -0.097 31.582 31.700 -0.035 0.000 0.782 172 S N -1.451 114.211 115.700 -0.064 0.000 2.660 172 S HA 0.231 4.701 4.470 -0.000 0.000 0.223 172 S C 1.571 176.109 174.600 -0.103 0.000 0.963 172 S CA 0.730 58.889 58.200 -0.068 0.000 0.932 172 S CB -0.980 62.191 63.200 -0.048 0.000 0.775 172 S HN 0.339 nan 8.310 nan 0.000 0.531 173 G N 1.438 110.161 108.800 -0.129 0.000 2.148 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 173 G C 0.340 175.085 174.900 -0.257 0.000 0.981 173 G CA 0.763 45.758 45.100 -0.176 0.000 0.670 173 G HN 0.481 nan 8.290 nan 0.000 0.528 174 K N -1.666 118.586 120.400 -0.248 0.000 3.169 174 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 174 K C -0.296 175.998 176.600 -0.509 0.000 0.992 174 K CA -0.557 55.548 56.287 -0.303 0.000 1.643 174 K CB 0.614 33.035 32.500 -0.132 0.000 2.979 174 K HN 0.092 nan 8.250 nan 0.000 0.905 175 Y N -0.166 119.900 120.300 -0.391 0.000 2.581 175 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 175 Y C -0.412 175.103 175.900 -0.642 0.000 1.036 175 Y CA -1.050 56.663 58.100 -0.644 0.000 1.042 175 Y CB 2.017 39.747 38.460 -1.217 0.000 1.289 175 Y HN 0.385 nan 8.280 nan 0.000 0.471 176 N N 0.407 119.033 118.700 -0.122 0.000 2.525 176 N HA 0.865 5.605 4.740 -0.000 0.000 0.270 176 N C -1.659 173.975 175.510 0.208 0.000 1.321 176 N CA -0.786 52.313 53.050 0.081 0.000 0.797 176 N CB 2.349 40.875 38.487 0.066 0.000 1.529 176 N HN 0.749 nan 8.380 nan 0.000 0.491 177 A N -0.088 122.887 122.820 0.259 0.000 2.605 177 A HA 0.721 5.041 4.320 -0.000 0.000 0.294 177 A C -1.679 175.986 177.584 0.135 0.000 1.062 177 A CA -0.458 51.701 52.037 0.203 0.000 0.682 177 A CB 1.104 20.259 19.000 0.258 0.000 1.278 177 A HN 0.271 nan 8.150 nan 0.000 0.410 178 V N 0.892 120.868 119.914 0.103 0.000 2.841 178 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 178 V C -0.443 175.705 176.094 0.090 0.000 1.090 178 V CA -0.645 61.709 62.300 0.091 0.000 0.930 178 V CB 2.179 34.051 31.823 0.083 0.000 1.014 178 V HN 0.978 nan 8.190 nan 0.000 0.425 179 K N 3.252 123.710 120.400 0.097 0.000 2.507 179 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 179 K C -2.147 174.545 176.600 0.152 0.000 0.943 179 K CA -0.592 55.763 56.287 0.113 0.000 0.794 179 K CB 1.783 34.333 32.500 0.083 0.000 1.188 179 K HN 0.468 nan 8.250 nan 0.000 0.428 180 L N 2.169 123.518 121.223 0.210 0.000 2.334 180 L HA 0.794 5.134 4.340 -0.000 0.000 0.273 180 L C 0.161 177.120 176.870 0.148 0.000 1.013 180 L CA -0.123 54.875 54.840 0.263 0.000 0.816 180 L CB 2.114 44.405 42.059 0.386 0.000 1.278 180 L HN 0.843 nan 8.230 nan 0.000 0.431 181 G N 1.100 109.899 108.800 -0.001 0.000 2.660 181 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 181 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 181 G C -1.695 172.741 174.900 -0.772 0.000 1.432 181 G CA -0.714 44.049 45.100 -0.561 0.000 0.807 181 G HN 0.321 nan 8.290 nan 0.000 0.485 182 K N 0.330 120.101 120.400 -1.048 0.000 2.274 182 K HA 0.576 4.896 4.320 -0.000 0.000 0.262 182 K C -1.700 174.391 176.600 -0.848 0.000 0.961 182 K CA -0.529 55.364 56.287 -0.656 0.000 0.833 182 K CB 1.976 34.287 32.500 -0.315 0.000 1.102 182 K HN 0.498 nan 8.250 nan 0.000 0.436 183 Y N 0.527 120.812 120.300 -0.025 0.000 2.457 183 Y HA 0.145 4.695 4.550 0.000 0.000 0.343 183 Y C 1.070 176.964 175.900 -0.009 0.000 0.994 183 Y CA -1.038 57.049 58.100 -0.022 0.000 1.031 183 Y CB 1.470 39.918 38.460 -0.020 0.000 1.246 183 Y HN 0.503 nan 8.280 nan 0.000 0.449 184 E N 1.299 121.583 120.200 0.141 0.000 2.017 184 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 184 E C 0.710 177.357 176.600 0.078 0.000 0.997 184 E CA 1.764 58.212 56.400 0.080 0.000 0.804 184 E CB -0.165 29.568 29.700 0.054 0.000 0.757 184 E HN 0.861 nan 8.360 nan 0.000 0.448 185 D N 0.962 121.407 120.400 0.075 0.000 2.504 185 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 185 D C 1.119 177.443 176.300 0.041 0.000 1.203 185 D CA 0.369 54.394 54.000 0.042 0.000 0.847 185 D CB -0.160 40.649 40.800 0.015 0.000 0.973 185 D HN -0.045 nan 8.370 nan 0.000 0.490 186 S N 1.075 116.827 115.700 0.088 0.000 2.413 186 S HA -0.314 4.156 4.470 -0.000 0.000 0.237 186 S C 1.607 176.235 174.600 0.046 0.000 1.044 186 S CA 0.857 59.115 58.200 0.097 0.000 1.024 186 S CB -0.528 62.755 63.200 0.139 0.000 0.829 186 S HN 0.289 nan 8.310 nan 0.000 0.475 187 N N 1.895 120.617 118.700 0.036 0.000 2.289 187 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 187 N C 1.925 177.441 175.510 0.010 0.000 1.016 187 N CA 1.674 54.739 53.050 0.025 0.000 0.872 187 N CB -0.360 38.140 38.487 0.023 0.000 0.973 187 N HN 0.829 nan 8.380 nan 0.000 0.433 188 S N -0.418 115.280 115.700 -0.003 0.000 2.492 188 S HA 0.108 4.578 4.470 -0.000 0.000 0.218 188 S C 0.908 175.484 174.600 -0.040 0.000 1.016 188 S CA -0.377 57.813 58.200 -0.017 0.000 0.916 188 S CB -0.152 63.037 63.200 -0.019 0.000 0.791 188 S HN -0.114 nan 8.310 nan 0.000 0.513 189 V N 3.804 123.679 119.914 -0.065 0.000 2.790 189 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 189 V C 0.897 176.936 176.094 -0.091 0.000 1.142 189 V CA 0.972 63.192 62.300 -0.133 0.000 1.282 189 V CB -0.143 31.537 31.823 -0.238 0.000 0.877 189 V HN 0.807 nan 8.190 nan 0.000 0.504 190 T N 2.048 116.543 114.554 -0.098 0.000 2.865 190 T HA 0.554 4.904 4.350 -0.000 0.000 0.294 190 T C -0.772 173.899 174.700 -0.049 0.000 1.119 190 T CA -0.789 61.285 62.100 -0.044 0.000 1.007 190 T CB 1.759 70.619 68.868 -0.014 0.000 1.225 190 T HN 0.765 nan 8.240 nan 0.000 0.515 191 c N 1.477 120.072 118.600 -0.008 0.000 2.408 191 c HA 0.839 5.409 4.570 -0.000 0.000 0.321 191 c C -0.403 173.696 174.090 0.014 0.000 1.245 191 c CA -0.098 56.223 56.329 -0.014 0.000 1.523 191 c CB 0.388 42.887 42.510 -0.019 0.000 2.178 191 c HN 0.964 nan 8.230 nan 0.000 0.488 192 S N 3.364 119.057 115.700 -0.010 0.000 2.521 192 S HA 0.749 5.219 4.470 -0.000 0.000 0.295 192 S C -0.891 173.633 174.600 -0.127 0.000 1.098 192 S CA -0.496 57.663 58.200 -0.068 0.000 0.999 192 S CB 1.782 64.986 63.200 0.007 0.000 1.034 192 S HN 0.699 nan 8.310 nan 0.000 0.483 193 V N 2.638 122.440 119.914 -0.188 0.000 2.715 193 V HA 0.547 4.667 4.120 -0.000 0.000 0.310 193 V C -0.648 175.349 176.094 -0.161 0.000 1.054 193 V CA -0.711 61.487 62.300 -0.170 0.000 0.928 193 V CB 2.067 33.773 31.823 -0.195 0.000 1.007 193 V HN 0.753 nan 8.190 nan 0.000 0.437 194 Q N 2.755 122.480 119.800 -0.126 0.000 2.348 194 Q HA 0.552 4.892 4.340 -0.000 0.000 0.265 194 Q C -1.214 174.757 176.000 -0.049 0.000 0.998 194 Q CA -0.220 55.528 55.803 -0.091 0.000 0.831 194 Q CB 0.961 29.651 28.738 -0.080 0.000 1.251 194 Q HN 0.862 nan 8.270 nan 0.000 0.456 195 H N 2.328 121.303 119.070 -0.158 0.000 2.947 195 H HA 0.313 4.869 4.556 -0.000 0.000 0.354 195 H C -1.189 174.085 175.328 -0.091 0.000 1.085 195 H CA -0.416 55.532 56.048 -0.166 0.000 1.253 195 H CB 1.031 30.643 29.762 -0.249 0.000 1.757 195 H HN 0.653 nan 8.280 nan 0.000 0.523 196 D N 3.988 123.978 120.400 -0.683 0.000 2.689 196 D HA -0.234 4.406 4.640 -0.000 0.000 0.237 196 D C -0.312 175.889 176.300 -0.166 0.000 1.148 196 D CA 1.530 55.260 54.000 -0.449 0.000 0.656 196 D CB -1.120 39.394 40.800 -0.476 0.000 1.050 196 D HN 0.826 nan 8.370 nan 0.000 0.426 197 N N -1.623 117.000 118.700 -0.130 0.000 2.778 197 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 197 N C -0.198 175.282 175.510 -0.051 0.000 1.069 197 N CA 1.656 54.665 53.050 -0.068 0.000 0.831 197 N CB -0.581 37.882 38.487 -0.040 0.000 1.142 197 N HN 0.609 nan 8.380 nan 0.000 0.573 198 K N 0.072 120.439 120.400 -0.056 0.000 2.211 198 K HA 0.542 4.862 4.320 -0.000 0.000 0.237 198 K C -0.095 176.473 176.600 -0.053 0.000 1.002 198 K CA -0.346 55.922 56.287 -0.033 0.000 0.885 198 K CB 1.265 33.764 32.500 -0.002 0.000 1.136 198 K HN -0.174 nan 8.250 nan 0.000 0.448 199 T N 1.119 115.630 114.554 -0.071 0.000 2.847 199 T HA 0.319 4.669 4.350 -0.000 0.000 0.291 199 T C -0.924 173.643 174.700 -0.221 0.000 0.998 199 T CA -0.655 61.349 62.100 -0.160 0.000 0.967 199 T CB 1.068 69.842 68.868 -0.158 0.000 0.954 199 T HN 0.158 nan 8.240 nan 0.000 0.441 200 V N 4.897 124.662 119.914 -0.247 0.000 2.459 200 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 200 V C -0.243 175.687 176.094 -0.273 0.000 1.029 200 V CA -0.925 61.278 62.300 -0.161 0.000 0.874 200 V CB 1.386 33.206 31.823 -0.005 0.000 0.985 200 V HN 0.819 nan 8.190 nan 0.000 0.438 201 H N 2.100 121.203 119.070 0.055 0.000 2.573 201 H HA 0.285 4.841 4.556 -0.000 0.000 0.351 201 H C 1.086 176.487 175.328 0.122 0.000 1.163 201 H CA 0.076 56.149 56.048 0.043 0.000 1.205 201 H CB 2.221 31.984 29.762 0.002 0.000 1.605 201 H HN 0.718 nan 8.280 nan 0.000 0.525 202 S N 0.618 116.428 115.700 0.184 0.000 2.402 202 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 202 S C 1.755 176.473 174.600 0.196 0.000 1.021 202 S CA 1.545 59.808 58.200 0.104 0.000 0.974 202 S CB -0.669 62.553 63.200 0.038 0.000 0.800 202 S HN 0.759 nan 8.310 nan 0.000 0.484 203 T N -0.798 113.849 114.554 0.153 0.000 3.072 203 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 203 T C 0.838 175.571 174.700 0.056 0.000 1.127 203 T CA 0.947 63.099 62.100 0.085 0.000 1.107 203 T CB -0.555 68.313 68.868 -0.001 0.000 0.910 203 T HN 0.223 nan 8.240 nan 0.000 0.513 204 D N 0.665 121.103 120.400 0.064 0.000 2.392 204 D HA 0.093 4.733 4.640 -0.000 0.000 0.228 204 D C 0.089 176.043 176.300 -0.576 0.000 1.003 204 D CA 0.455 54.306 54.000 -0.249 0.000 0.917 204 D CB -0.305 40.276 40.800 -0.366 0.000 0.890 204 D HN 0.583 nan 8.370 nan 0.000 0.532 205 F N -0.078 119.847 119.950 -0.043 0.000 2.815 205 F HA 0.314 4.841 4.527 -0.000 0.000 0.323 205 F C 0.678 176.495 175.800 0.027 0.000 1.151 205 F CA -0.486 57.501 58.000 -0.022 0.000 1.191 205 F CB 0.637 39.574 39.000 -0.105 0.000 1.069 205 F HN -0.282 nan 8.300 nan 0.000 0.514 206 E N 0.000 120.280 120.200 0.133 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.461 56.400 0.102 0.000 0.976 206 E CB 0.000 29.756 29.700 0.093 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440