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 1t1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTAYTPLD VAQAYQFPEG LDGQGQCIAI IALGGGYDET SLAQYFASLG DATA SEQUENCE VSAPQVVSVS VDGATNQPTG DPNGPDGEVE LDIEVAGALA PGAKIAVYFA DATA SEQUENCE PNTDAGFLNA ITTAVHDPTH KPSIVSISWG GPEDSWAPAS IAAMNRAFLD DATA SEQUENCE AAALGVTVLA AAGDSGSTDG EQDGLYHVDF PAASPYVLAC GGTRLVASAG DATA SEQUENCE RIERETVWND GPDGGSTGGG VSRIFPLPSW QERANVPPSA NPGAGSGRGV DATA SEQUENCE PDVAGNADPA TGYEVVIDGE TTVIGGTSAV APLFAALVAR INQKLGKPVG DATA SEQUENCE YLNPTLYQLP PEVFHDITEG NNDIANRARI YQAGPGWDPC TGLGSPIGIR DATA SEQUENCE LLQALLP 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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 A N 2.027 124.837 122.820 -0.017 0.000 2.451 2 A HA 0.563 4.924 4.320 0.068 0.000 0.266 2 A C -2.247 175.310 177.584 -0.045 0.000 1.119 2 A CA -0.621 51.399 52.037 -0.029 0.000 0.786 2 A CB -0.835 18.146 19.000 -0.033 0.000 1.061 2 A HN 0.256 nan 8.150 nan 0.000 0.503 3 P HA 0.317 nan 4.420 nan 0.000 0.268 3 P C 0.245 177.479 177.300 -0.111 0.000 1.205 3 P CA 0.203 63.262 63.100 -0.069 0.000 0.771 3 P CB 0.945 32.614 31.700 -0.052 0.000 0.858 4 T N -0.889 113.565 114.554 -0.167 0.000 2.716 4 T HA 0.896 5.287 4.350 0.068 0.000 0.286 4 T C -1.071 173.423 174.700 -0.343 0.000 1.052 4 T CA -0.909 61.036 62.100 -0.258 0.000 1.024 4 T CB 1.793 70.463 68.868 -0.330 0.000 1.349 4 T HN 0.452 nan 8.240 nan 0.000 0.525 5 A N -0.057 122.477 122.820 -0.477 0.000 2.612 5 A HA 0.761 5.122 4.320 0.068 0.000 0.293 5 A C -2.169 175.059 177.584 -0.592 0.000 1.075 5 A CA -1.057 50.700 52.037 -0.466 0.000 0.680 5 A CB 0.919 19.788 19.000 -0.219 0.000 1.279 5 A HN 0.839 nan 8.150 nan 0.000 0.411 6 Y N -0.297 119.880 120.300 -0.204 0.000 2.576 6 Y HA 0.652 5.242 4.550 0.067 0.000 0.346 6 Y C 1.028 176.867 175.900 -0.103 0.000 1.018 6 Y CA -0.230 57.757 58.100 -0.187 0.000 1.050 6 Y CB 2.215 40.503 38.460 -0.288 0.000 1.280 6 Y HN 0.828 nan 8.280 nan 0.000 0.474 7 T N -2.199 112.427 114.554 0.121 0.000 2.874 7 T HA 0.273 4.664 4.350 0.068 0.000 0.281 7 T C -2.262 172.518 174.700 0.134 0.000 0.994 7 T CA -2.077 60.095 62.100 0.120 0.000 1.015 7 T CB 1.560 70.447 68.868 0.033 0.000 1.028 7 T HN 0.301 nan 8.240 nan 0.000 0.523 8 P HA -0.057 nan 4.420 nan 0.000 0.216 8 P C 1.673 178.960 177.300 -0.021 0.000 1.150 8 P CA 0.591 63.789 63.100 0.164 0.000 0.837 8 P CB -0.049 31.756 31.700 0.174 0.000 0.786 9 L N -0.262 120.938 121.223 -0.038 0.000 2.131 9 L HA -0.155 4.226 4.340 0.068 0.000 0.210 9 L C 1.754 178.532 176.870 -0.154 0.000 1.092 9 L CA 1.932 56.711 54.840 -0.103 0.000 0.759 9 L CB -1.710 40.309 42.059 -0.066 0.000 0.903 9 L HN 0.099 nan 8.230 nan 0.000 0.435 10 D N -0.238 120.084 120.400 -0.129 0.000 2.117 10 D HA -0.117 4.564 4.640 0.068 0.000 0.198 10 D C 2.369 178.446 176.300 -0.372 0.000 0.982 10 D CA 0.943 54.832 54.000 -0.185 0.000 0.828 10 D CB 0.117 40.872 40.800 -0.075 0.000 0.967 10 D HN 0.156 nan 8.370 nan 0.000 0.464 11 V N 1.662 121.322 119.914 -0.423 0.000 2.358 11 V HA -0.184 3.977 4.120 0.068 0.000 0.246 11 V C 2.589 178.327 176.094 -0.595 0.000 1.047 11 V CA 1.626 63.557 62.300 -0.615 0.000 1.035 11 V CB -0.748 30.822 31.823 -0.422 0.000 0.658 11 V HN 0.152 nan 8.190 nan 0.000 0.452 12 A N -0.229 122.257 122.820 -0.556 0.000 1.933 12 A HA -0.301 4.060 4.320 0.068 0.000 0.218 12 A C 2.189 179.508 177.584 -0.441 0.000 1.175 12 A CA 2.197 53.670 52.037 -0.940 0.000 0.628 12 A CB -0.506 17.840 19.000 -1.090 0.000 0.814 12 A HN 0.549 nan 8.150 nan 0.000 0.444 13 Q N -0.070 119.551 119.800 -0.298 0.000 2.079 13 Q HA 0.006 4.387 4.340 0.068 0.000 0.200 13 Q C 2.009 177.923 176.000 -0.143 0.000 0.974 13 Q CA 2.116 57.825 55.803 -0.156 0.000 0.840 13 Q CB -0.612 28.041 28.738 -0.141 0.000 0.898 13 Q HN 0.533 nan 8.270 nan 0.000 0.430 14 A N -0.644 122.008 122.820 -0.279 0.000 1.933 14 A HA -0.150 4.211 4.320 0.068 0.000 0.218 14 A C 1.521 179.045 177.584 -0.099 0.000 1.175 14 A CA 1.341 53.203 52.037 -0.292 0.000 0.628 14 A CB -0.855 17.807 19.000 -0.563 0.000 0.814 14 A HN 0.623 nan 8.150 nan 0.000 0.444 15 Y N -0.499 119.791 120.300 -0.017 0.000 2.462 15 Y HA 0.118 4.711 4.550 0.071 0.000 0.293 15 Y C 0.241 176.259 175.900 0.196 0.000 1.195 15 Y CA -0.067 58.108 58.100 0.124 0.000 1.276 15 Y CB -0.173 38.475 38.460 0.312 0.000 1.082 15 Y HN 0.437 nan 8.280 nan 0.000 0.514 16 Q N -0.155 119.797 119.800 0.253 0.000 2.452 16 Q HA -0.231 4.150 4.340 0.068 0.000 0.318 16 Q C -0.834 175.341 176.000 0.291 0.000 1.386 16 Q CA 0.023 55.944 55.803 0.197 0.000 0.872 16 Q CB -1.866 26.939 28.738 0.112 0.000 1.151 16 Q HN 0.312 nan 8.270 nan 0.000 0.417 17 F N 1.781 121.764 119.950 0.054 0.000 2.563 17 F HA 0.101 4.667 4.527 0.064 0.000 0.363 17 F C -1.169 174.639 175.800 0.013 0.000 1.123 17 F CA -1.778 56.248 58.000 0.044 0.000 1.307 17 F CB -0.087 38.951 39.000 0.063 0.000 1.115 17 F HN 0.087 nan 8.300 nan 0.000 0.592 18 P HA 0.002 nan 4.420 nan 0.000 0.267 18 P C -0.457 176.887 177.300 0.073 0.000 1.205 18 P CA -0.075 63.057 63.100 0.053 0.000 0.765 18 P CB 0.703 32.395 31.700 -0.012 0.000 0.828 19 E N 1.652 121.883 120.200 0.052 0.000 2.345 19 E HA 0.292 4.683 4.350 0.068 0.000 0.259 19 E C 1.468 178.084 176.600 0.027 0.000 1.117 19 E CA -0.060 56.366 56.400 0.043 0.000 0.913 19 E CB 0.086 29.804 29.700 0.029 0.000 1.057 19 E HN 0.755 nan 8.360 nan 0.000 0.432 20 G N 0.673 109.487 108.800 0.023 0.000 2.168 20 G HA2 -0.280 3.721 3.960 0.068 0.000 0.263 20 G HA3 -0.280 3.721 3.960 0.068 0.000 0.263 20 G C -0.016 174.891 174.900 0.012 0.000 0.977 20 G CA 0.525 45.633 45.100 0.013 0.000 0.659 20 G HN 0.282 nan 8.290 nan 0.000 0.533 21 L N 0.473 121.708 121.223 0.021 0.000 2.362 21 L HA 0.597 4.978 4.340 0.068 0.000 0.275 21 L C 0.105 176.992 176.870 0.029 0.000 0.998 21 L CA -0.434 54.416 54.840 0.017 0.000 0.820 21 L CB 1.936 44.002 42.059 0.011 0.000 1.270 21 L HN 0.202 nan 8.230 nan 0.000 0.415 22 D N 0.404 120.815 120.400 0.018 0.000 2.539 22 D HA 0.176 4.857 4.640 0.068 0.000 0.232 22 D C 0.967 177.274 176.300 0.011 0.000 1.256 22 D CA 0.373 54.384 54.000 0.018 0.000 0.810 22 D CB 1.060 41.861 40.800 0.001 0.000 1.090 22 D HN 0.680 nan 8.370 nan 0.000 0.519 23 G N 0.737 109.543 108.800 0.010 0.000 2.141 23 G HA2 -0.315 3.686 3.960 0.068 0.000 0.242 23 G HA3 -0.315 3.686 3.960 0.068 0.000 0.242 23 G C 0.111 175.012 174.900 0.001 0.000 0.982 23 G CA 0.071 45.175 45.100 0.007 0.000 0.662 23 G HN 0.527 nan 8.290 nan 0.000 0.527 24 Q N 0.003 119.802 119.800 -0.002 0.000 2.283 24 Q HA 0.430 4.811 4.340 0.068 0.000 0.301 24 Q C 1.609 177.610 176.000 0.001 0.000 1.063 24 Q CA 2.220 58.022 55.803 -0.003 0.000 0.952 24 Q CB 0.199 28.935 28.738 -0.004 0.000 1.166 24 Q HN 1.789 nan 8.270 nan 0.000 0.381 25 G N 2.523 111.326 108.800 0.004 0.000 2.176 25 G HA2 -0.209 3.792 3.960 0.068 0.000 0.253 25 G HA3 -0.209 3.792 3.960 0.068 0.000 0.253 25 G C -0.175 174.732 174.900 0.013 0.000 0.979 25 G CA 0.212 45.317 45.100 0.008 0.000 0.641 25 G HN 0.553 nan 8.290 nan 0.000 0.530 26 Q N -0.617 119.191 119.800 0.013 0.000 2.248 26 Q HA 0.673 5.054 4.340 0.068 0.000 0.263 26 Q C -0.245 175.773 176.000 0.029 0.000 1.007 26 Q CA -0.439 55.376 55.803 0.019 0.000 0.877 26 Q CB 2.076 30.822 28.738 0.014 0.000 1.315 26 Q HN 0.611 nan 8.270 nan 0.000 0.454 27 C N 2.283 121.608 119.300 0.041 0.000 2.431 27 C HA 0.659 5.160 4.460 0.068 0.000 0.321 27 C C -0.784 174.242 174.990 0.060 0.000 1.202 27 C CA -0.517 58.536 59.018 0.059 0.000 1.398 27 C CB -0.246 27.550 27.740 0.093 0.000 2.047 27 C HN 0.760 nan 8.230 nan 0.000 0.465 28 I N 5.676 126.279 120.570 0.055 0.000 2.354 28 I HA 0.524 4.735 4.170 0.068 0.000 0.292 28 I C 0.655 176.823 176.117 0.084 0.000 0.989 28 I CA -0.068 61.267 61.300 0.058 0.000 1.188 28 I CB 1.594 39.621 38.000 0.045 0.000 1.342 28 I HN 0.836 nan 8.210 nan 0.000 0.457 29 A N 7.959 130.841 122.820 0.104 0.000 2.301 29 A HA 0.788 5.149 4.320 0.068 0.000 0.312 29 A C -0.526 177.133 177.584 0.124 0.000 1.182 29 A CA -0.385 51.760 52.037 0.180 0.000 0.826 29 A CB 0.522 19.584 19.000 0.105 0.000 1.134 29 A HN 0.689 nan 8.150 nan 0.000 0.501 30 I N 2.602 123.259 120.570 0.146 0.000 2.465 30 I HA 0.299 4.510 4.170 0.068 0.000 0.291 30 I C -1.075 175.085 176.117 0.071 0.000 1.014 30 I CA -0.645 60.702 61.300 0.079 0.000 1.093 30 I CB 1.873 39.885 38.000 0.020 0.000 1.267 30 I HN 0.446 nan 8.210 nan 0.000 0.431 31 I N 5.681 126.288 120.570 0.061 0.000 2.353 31 I HA 0.549 4.760 4.170 0.068 0.000 0.293 31 I C 0.253 176.290 176.117 -0.132 0.000 0.992 31 I CA 0.002 61.295 61.300 -0.012 0.000 1.268 31 I CB 1.504 39.537 38.000 0.055 0.000 1.387 31 I HN 0.572 nan 8.210 nan 0.000 0.478 32 A N 6.721 129.352 122.820 -0.315 0.000 2.353 32 A HA 0.707 5.068 4.320 0.068 0.000 0.299 32 A C -0.031 177.236 177.584 -0.528 0.000 1.089 32 A CA -0.443 51.372 52.037 -0.369 0.000 0.736 32 A CB 0.821 19.618 19.000 -0.339 0.000 1.195 32 A HN 0.747 nan 8.150 nan 0.000 0.447 33 L N 2.070 122.608 121.223 -1.140 0.000 2.700 33 L HA 0.460 4.841 4.340 0.068 0.000 0.234 33 L C 0.940 177.493 176.870 -0.529 0.000 1.156 33 L CA 0.458 54.716 54.840 -0.970 0.000 0.946 33 L CB 0.130 41.330 42.059 -1.432 0.000 1.216 33 L HN 0.852 nan 8.230 nan 0.000 0.493 34 G N -1.694 107.011 108.800 -0.157 0.000 2.523 34 G HA2 0.474 4.475 3.960 0.068 0.000 0.291 34 G HA3 0.474 4.475 3.960 0.068 0.000 0.291 34 G C -0.251 174.830 174.900 0.302 0.000 1.450 34 G CA -0.051 45.139 45.100 0.149 0.000 0.790 34 G HN 0.169 nan 8.290 nan 0.000 0.496 35 G N -1.057 107.865 108.800 0.203 0.000 2.575 35 G HA2 0.494 4.495 3.960 0.068 0.000 0.267 35 G HA3 0.494 4.495 3.960 0.068 0.000 0.267 35 G C 0.743 175.735 174.900 0.154 0.000 1.264 35 G CA 1.104 46.307 45.100 0.171 0.000 0.935 35 G HN 2.662 nan 8.290 nan 0.000 0.568 36 G N -2.775 106.132 108.800 0.178 0.000 2.427 36 G HA2 0.830 4.831 3.960 0.068 0.000 0.306 36 G HA3 0.830 4.831 3.960 0.068 0.000 0.306 36 G C -1.114 173.916 174.900 0.217 0.000 1.280 36 G CA 0.270 45.453 45.100 0.137 0.000 0.837 36 G HN 2.255 nan 8.290 nan 0.000 0.482 37 Y N -0.224 120.145 120.300 0.115 0.000 2.553 37 Y HA 0.776 5.366 4.550 0.068 0.000 0.347 37 Y C -1.044 174.875 175.900 0.033 0.000 1.019 37 Y CA -1.440 56.706 58.100 0.076 0.000 1.032 37 Y CB 1.942 40.468 38.460 0.109 0.000 1.284 37 Y HN 0.631 nan 8.280 nan 0.000 0.466 38 D N 1.089 121.600 120.400 0.184 0.000 2.350 38 D HA 0.200 4.881 4.640 0.068 0.000 0.245 38 D C -0.337 176.076 176.300 0.189 0.000 1.036 38 D CA -0.650 53.407 54.000 0.094 0.000 0.848 38 D CB 2.326 43.145 40.800 0.032 0.000 1.307 38 D HN 0.689 nan 8.370 nan 0.000 0.469 39 E N 0.924 121.222 120.200 0.163 0.000 2.153 39 E HA -0.121 4.270 4.350 0.068 0.000 0.194 39 E C 1.720 178.382 176.600 0.103 0.000 0.988 39 E CA 1.464 57.963 56.400 0.166 0.000 0.811 39 E CB -0.275 29.505 29.700 0.135 0.000 0.746 39 E HN 0.565 nan 8.360 nan 0.000 0.466 40 T N -0.003 114.593 114.554 0.069 0.000 2.674 40 T HA -0.144 4.247 4.350 0.068 0.000 0.265 40 T C 2.028 176.748 174.700 0.033 0.000 1.039 40 T CA 1.565 63.693 62.100 0.046 0.000 1.150 40 T CB -0.359 68.527 68.868 0.030 0.000 0.864 40 T HN 0.102 nan 8.240 nan 0.000 0.427 41 S N 1.261 116.974 115.700 0.022 0.000 2.368 41 S HA 0.010 4.521 4.470 0.068 0.000 0.225 41 S C 2.067 176.629 174.600 -0.063 0.000 1.030 41 S CA 0.923 59.113 58.200 -0.017 0.000 0.999 41 S CB -0.498 62.681 63.200 -0.034 0.000 0.844 41 S HN 0.347 nan 8.310 nan 0.000 0.459 42 L N 1.025 122.210 121.223 -0.063 0.000 2.017 42 L HA -0.128 4.253 4.340 0.068 0.000 0.208 42 L C 2.854 179.654 176.870 -0.118 0.000 1.073 42 L CA 1.284 56.008 54.840 -0.194 0.000 0.745 42 L CB -0.845 41.202 42.059 -0.019 0.000 0.894 42 L HN 0.324 nan 8.230 nan 0.000 0.432 43 A N -0.245 122.614 122.820 0.064 0.000 1.877 43 A HA -0.293 4.068 4.320 0.068 0.000 0.216 43 A C 2.293 179.929 177.584 0.086 0.000 1.186 43 A CA 1.976 54.090 52.037 0.129 0.000 0.620 43 A CB -0.671 18.393 19.000 0.107 0.000 0.822 43 A HN 0.525 nan 8.150 nan 0.000 0.443 44 Q N -1.865 117.963 119.800 0.046 0.000 2.050 44 Q HA -0.252 4.129 4.340 0.068 0.000 0.202 44 Q C 1.996 178.021 176.000 0.042 0.000 0.980 44 Q CA 2.105 57.934 55.803 0.042 0.000 0.840 44 Q CB -0.387 28.373 28.738 0.037 0.000 0.898 44 Q HN 0.753 nan 8.270 nan 0.000 0.424 45 Y N -0.101 120.104 120.300 -0.158 0.000 2.114 45 Y HA -0.271 4.320 4.550 0.069 0.000 0.284 45 Y C 1.745 177.567 175.900 -0.130 0.000 1.143 45 Y CA 1.922 59.893 58.100 -0.214 0.000 1.135 45 Y CB -0.215 38.003 38.460 -0.404 0.000 0.980 45 Y HN 0.161 nan 8.280 nan 0.000 0.499 46 F N -0.202 119.794 119.950 0.076 0.000 2.171 46 F HA -0.144 4.423 4.527 0.066 0.000 0.300 46 F C 2.529 178.293 175.800 -0.061 0.000 1.090 46 F CA 0.915 58.902 58.000 -0.020 0.000 1.293 46 F CB -1.449 37.578 39.000 0.044 0.000 1.013 46 F HN 0.146 nan 8.300 nan 0.000 0.486 47 A N 0.037 122.942 122.820 0.142 0.000 1.877 47 A HA -0.196 4.165 4.320 0.068 0.000 0.216 47 A C 2.441 180.027 177.584 0.004 0.000 1.186 47 A CA 2.118 54.195 52.037 0.067 0.000 0.620 47 A CB -1.297 17.738 19.000 0.058 0.000 0.822 47 A HN 0.393 nan 8.150 nan 0.000 0.443 48 S N -0.044 115.632 115.700 -0.040 0.000 2.400 48 S HA -0.098 4.413 4.470 0.068 0.000 0.232 48 S C 1.632 176.163 174.600 -0.115 0.000 1.025 48 S CA 1.602 59.753 58.200 -0.082 0.000 0.993 48 S CB -0.601 62.531 63.200 -0.112 0.000 0.808 48 S HN 0.442 nan 8.310 nan 0.000 0.478 49 L N 0.877 122.007 121.223 -0.154 0.000 2.591 49 L HA 0.298 4.679 4.340 0.068 0.000 0.228 49 L C 1.772 178.608 176.870 -0.055 0.000 1.133 49 L CA 0.297 55.055 54.840 -0.136 0.000 0.880 49 L CB -0.733 41.209 42.059 -0.195 0.000 1.033 49 L HN 0.617 nan 8.230 nan 0.000 0.450 50 G N 1.244 110.028 108.800 -0.027 0.000 2.176 50 G HA2 -0.245 3.756 3.960 0.068 0.000 0.252 50 G HA3 -0.245 3.756 3.960 0.068 0.000 0.252 50 G C 0.164 175.062 174.900 -0.003 0.000 1.024 50 G CA 0.356 45.450 45.100 -0.011 0.000 0.755 50 G HN 0.285 nan 8.290 nan 0.000 0.507 51 V N -2.724 117.197 119.914 0.011 0.000 2.769 51 V HA 0.890 5.051 4.120 0.068 0.000 0.312 51 V C 0.694 176.776 176.094 -0.019 0.000 1.058 51 V CA -0.363 61.931 62.300 -0.010 0.000 0.952 51 V CB 1.863 33.673 31.823 -0.022 0.000 1.019 51 V HN 0.972 nan 8.190 nan 0.000 0.445 52 S N 2.963 118.633 115.700 -0.050 0.000 2.488 52 S HA 0.537 5.048 4.470 0.068 0.000 0.278 52 S C 0.587 175.106 174.600 -0.136 0.000 1.259 52 S CA 0.013 58.180 58.200 -0.055 0.000 1.061 52 S CB -0.233 62.939 63.200 -0.047 0.000 0.910 52 S HN 1.898 nan 8.310 nan 0.000 0.491 53 A N 7.913 130.670 122.820 -0.105 0.000 2.545 53 A HA 0.349 4.710 4.320 0.068 0.000 0.253 53 A C -1.690 175.741 177.584 -0.255 0.000 1.074 53 A CA -0.875 51.022 52.037 -0.232 0.000 0.760 53 A CB -0.371 18.666 19.000 0.061 0.000 1.005 53 A HN 0.761 nan 8.150 nan 0.000 0.506 54 P HA 0.114 nan 4.420 nan 0.000 0.274 54 P C -0.693 176.535 177.300 -0.120 0.000 1.237 54 P CA -0.263 62.692 63.100 -0.242 0.000 0.793 54 P CB 0.559 32.085 31.700 -0.290 0.000 0.977 55 Q N 0.257 120.023 119.800 -0.058 0.000 2.313 55 Q HA 0.312 4.693 4.340 0.068 0.000 0.266 55 Q C -0.526 175.466 176.000 -0.013 0.000 0.989 55 Q CA -0.195 55.602 55.803 -0.010 0.000 0.890 55 Q CB 0.727 29.472 28.738 0.012 0.000 1.200 55 Q HN 0.223 nan 8.270 nan 0.000 0.396 56 V N 3.772 123.690 119.914 0.006 0.000 2.487 56 V HA 0.486 4.647 4.120 0.068 0.000 0.298 56 V C -0.251 175.862 176.094 0.032 0.000 1.028 56 V CA -0.746 61.538 62.300 -0.028 0.000 0.860 56 V CB 1.681 33.443 31.823 -0.103 0.000 0.991 56 V HN 0.605 nan 8.190 nan 0.000 0.427 57 V N 1.725 121.637 119.914 -0.003 0.000 2.914 57 V HA 0.830 4.991 4.120 0.068 0.000 0.314 57 V C -0.248 175.852 176.094 0.010 0.000 1.084 57 V CA -0.476 61.841 62.300 0.027 0.000 0.963 57 V CB 2.240 34.043 31.823 -0.034 0.000 1.025 57 V HN 0.672 nan 8.190 nan 0.000 0.432 58 S N 1.744 117.503 115.700 0.099 0.000 2.525 58 S HA 0.821 5.332 4.470 0.068 0.000 0.290 58 S C -0.511 174.070 174.600 -0.032 0.000 1.152 58 S CA -0.547 57.740 58.200 0.144 0.000 1.072 58 S CB 1.629 65.003 63.200 0.290 0.000 1.027 58 S HN 0.827 nan 8.310 nan 0.000 0.500 59 V N 2.349 122.188 119.914 -0.126 0.000 2.531 59 V HA 0.471 4.632 4.120 0.068 0.000 0.301 59 V C 0.031 176.153 176.094 0.047 0.000 1.034 59 V CA -0.725 61.483 62.300 -0.153 0.000 0.865 59 V CB 1.882 33.380 31.823 -0.541 0.000 0.995 59 V HN 0.836 nan 8.190 nan 0.000 0.424 60 S N 4.265 120.018 115.700 0.088 0.000 2.489 60 S HA 0.623 5.134 4.470 0.068 0.000 0.277 60 S C -0.607 174.069 174.600 0.127 0.000 1.230 60 S CA -0.369 57.901 58.200 0.117 0.000 1.053 60 S CB 0.809 64.050 63.200 0.068 0.000 0.955 60 S HN 0.513 nan 8.310 nan 0.000 0.488 61 V N 5.283 125.283 119.914 0.144 0.000 2.448 61 V HA 0.375 4.536 4.120 0.068 0.000 0.295 61 V C -0.447 175.703 176.094 0.092 0.000 1.025 61 V CA -0.701 61.678 62.300 0.132 0.000 0.859 61 V CB 1.503 33.421 31.823 0.159 0.000 0.988 61 V HN 1.006 nan 8.190 nan 0.000 0.431 62 D N 4.092 124.536 120.400 0.073 0.000 2.751 62 D HA -0.198 4.483 4.640 0.068 0.000 0.233 62 D C 1.342 177.667 176.300 0.041 0.000 1.149 62 D CA 1.837 55.869 54.000 0.052 0.000 0.682 62 D CB -1.195 39.636 40.800 0.050 0.000 1.068 62 D HN 1.432 nan 8.370 nan 0.000 0.429 63 G N -1.603 107.221 108.800 0.041 0.000 2.234 63 G HA2 -0.173 3.828 3.960 0.068 0.000 0.260 63 G HA3 -0.173 3.828 3.960 0.068 0.000 0.260 63 G C 0.560 175.470 174.900 0.017 0.000 0.987 63 G CA 0.680 45.795 45.100 0.024 0.000 0.625 63 G HN 1.291 nan 8.290 nan 0.000 0.532 64 A N 0.243 123.085 122.820 0.037 0.000 2.407 64 A HA 0.790 5.151 4.320 0.068 0.000 0.248 64 A C 0.773 178.368 177.584 0.019 0.000 1.082 64 A CA 1.432 53.488 52.037 0.031 0.000 0.785 64 A CB 0.489 19.536 19.000 0.078 0.000 1.020 64 A HN 1.874 nan 8.150 nan 0.000 0.489 65 T N -0.976 113.512 114.554 -0.110 0.000 2.812 65 T HA 0.443 4.834 4.350 0.068 0.000 0.294 65 T C -0.385 173.843 174.700 -0.788 0.000 1.159 65 T CA -0.925 61.015 62.100 -0.267 0.000 1.008 65 T CB 0.876 69.624 68.868 -0.199 0.000 1.289 65 T HN 0.520 nan 8.240 nan 0.000 0.514 66 N N 1.935 120.035 118.700 -1.001 0.000 2.416 66 N HA 0.121 4.902 4.740 0.068 0.000 0.271 66 N C -0.799 174.284 175.510 -0.712 0.000 1.245 66 N CA 0.101 52.327 53.050 -1.372 0.000 0.940 66 N CB -0.234 37.721 38.487 -0.886 0.000 1.175 66 N HN 0.445 nan 8.380 nan 0.000 0.483 67 Q N 4.466 123.917 119.800 -0.582 0.000 2.932 67 Q HA 0.319 4.700 4.340 0.068 0.000 0.248 67 Q C -2.499 173.395 176.000 -0.177 0.000 0.982 67 Q CA -1.564 54.061 55.803 -0.298 0.000 0.730 67 Q CB 1.544 30.152 28.738 -0.216 0.000 1.249 67 Q HN 0.579 nan 8.270 nan 0.000 0.476 68 P HA -0.003 nan 4.420 nan 0.000 0.268 68 P C 0.853 178.128 177.300 -0.042 0.000 1.205 68 P CA 0.213 63.277 63.100 -0.060 0.000 0.771 68 P CB 0.981 32.649 31.700 -0.054 0.000 0.858 69 T N -1.337 113.211 114.554 -0.009 0.000 3.067 69 T HA 0.197 4.588 4.350 0.068 0.000 0.257 69 T C 1.407 176.102 174.700 -0.007 0.000 1.105 69 T CA 0.947 63.043 62.100 -0.007 0.000 1.104 69 T CB -0.744 68.130 68.868 0.010 0.000 0.925 69 T HN 0.635 nan 8.240 nan 0.000 0.498 70 G N 1.190 109.988 108.800 -0.004 0.000 2.217 70 G HA2 -0.217 3.784 3.960 0.068 0.000 0.246 70 G HA3 -0.217 3.784 3.960 0.068 0.000 0.246 70 G C -0.179 174.721 174.900 -0.001 0.000 0.990 70 G CA 0.087 45.184 45.100 -0.005 0.000 0.627 70 G HN 0.735 nan 8.290 nan 0.000 0.522 71 D N 1.438 121.840 120.400 0.003 0.000 2.339 71 D HA 0.440 5.121 4.640 0.068 0.000 0.241 71 D C -0.177 176.125 176.300 0.002 0.000 1.183 71 D CA -1.923 52.079 54.000 0.003 0.000 0.859 71 D CB 1.506 42.310 40.800 0.006 0.000 1.067 71 D HN 0.170 nan 8.370 nan 0.000 0.484 72 P HA -0.100 nan 4.420 nan 0.000 0.225 72 P C 0.141 177.435 177.300 -0.011 0.000 1.148 72 P CA 0.834 63.928 63.100 -0.009 0.000 0.779 72 P CB 0.297 31.989 31.700 -0.013 0.000 0.780 73 N N -0.724 117.972 118.700 -0.006 0.000 2.280 73 N HA 0.121 4.902 4.740 0.068 0.000 0.192 73 N C 1.185 176.691 175.510 -0.006 0.000 1.109 73 N CA -0.228 52.817 53.050 -0.007 0.000 0.855 73 N CB 0.280 38.765 38.487 -0.004 0.000 0.974 73 N HN 0.135 nan 8.380 nan 0.000 0.482 74 G N 1.038 109.838 108.800 0.001 0.000 2.606 74 G HA2 0.162 4.163 3.960 0.068 0.000 0.262 74 G HA3 0.162 4.163 3.960 0.068 0.000 0.262 74 G C -1.467 173.441 174.900 0.014 0.000 1.394 74 G CA -0.693 44.414 45.100 0.011 0.000 1.044 74 G HN -0.121 nan 8.290 nan 0.000 0.553 75 P HA -0.069 nan 4.420 nan 0.000 0.221 75 P C 0.522 177.888 177.300 0.111 0.000 1.145 75 P CA 1.058 64.212 63.100 0.090 0.000 0.795 75 P CB 0.194 32.028 31.700 0.223 0.000 0.775 76 D N 0.354 120.807 120.400 0.089 0.000 2.182 76 D HA -0.109 4.572 4.640 0.068 0.000 0.201 76 D C 2.345 178.675 176.300 0.050 0.000 0.986 76 D CA 1.612 55.666 54.000 0.090 0.000 0.847 76 D CB -1.076 39.758 40.800 0.056 0.000 0.942 76 D HN 0.221 nan 8.370 nan 0.000 0.467 77 G N 0.514 109.320 108.800 0.009 0.000 2.440 77 G HA2 -0.305 3.696 3.960 0.068 0.000 0.218 77 G HA3 -0.305 3.696 3.960 0.068 0.000 0.218 77 G C 1.640 176.512 174.900 -0.046 0.000 1.154 77 G CA 0.962 46.044 45.100 -0.030 0.000 0.767 77 G HN 0.263 nan 8.290 nan 0.000 0.552 78 E N 0.274 120.446 120.200 -0.046 0.000 2.028 78 E HA -0.075 4.316 4.350 0.068 0.000 0.191 78 E C 2.672 179.283 176.600 0.020 0.000 0.988 78 E CA 1.123 57.477 56.400 -0.075 0.000 0.799 78 E CB -0.499 29.081 29.700 -0.200 0.000 0.755 78 E HN 0.166 nan 8.360 nan 0.000 0.447 79 V N 1.158 121.146 119.914 0.124 0.000 2.287 79 V HA -0.268 3.894 4.120 0.068 0.000 0.248 79 V C 2.245 178.390 176.094 0.085 0.000 1.053 79 V CA 2.408 64.810 62.300 0.171 0.000 1.027 79 V CB -0.602 31.404 31.823 0.306 0.000 0.646 79 V HN 0.323 nan 8.190 nan 0.000 0.447 80 E N -0.305 119.926 120.200 0.051 0.000 2.152 80 E HA -0.186 4.205 4.350 0.068 0.000 0.192 80 E C 2.117 178.640 176.600 -0.130 0.000 0.983 80 E CA 1.098 57.476 56.400 -0.037 0.000 0.818 80 E CB -0.181 29.491 29.700 -0.048 0.000 0.758 80 E HN 0.479 nan 8.360 nan 0.000 0.467 81 L N 1.754 122.904 121.223 -0.121 0.000 2.017 81 L HA -0.202 4.179 4.340 0.068 0.000 0.208 81 L C 1.456 178.241 176.870 -0.143 0.000 1.073 81 L CA 1.967 56.707 54.840 -0.167 0.000 0.745 81 L CB -0.325 41.643 42.059 -0.152 0.000 0.894 81 L HN -0.062 nan 8.230 nan 0.000 0.432 82 D N 0.020 120.369 120.400 -0.085 0.000 2.104 82 D HA -0.207 4.474 4.640 0.068 0.000 0.194 82 D C 2.300 178.581 176.300 -0.031 0.000 0.994 82 D CA 2.226 56.194 54.000 -0.052 0.000 0.830 82 D CB -0.273 40.528 40.800 0.000 0.000 0.959 82 D HN 0.485 nan 8.370 nan 0.000 0.452 83 I N 0.876 121.426 120.570 -0.034 0.000 2.252 83 I HA -0.206 4.005 4.170 0.068 0.000 0.245 83 I C 2.262 178.441 176.117 0.104 0.000 1.102 83 I CA 1.082 62.383 61.300 0.000 0.000 1.385 83 I CB -0.239 37.711 38.000 -0.083 0.000 1.064 83 I HN -0.036 nan 8.210 nan 0.000 0.414 84 E N 0.364 120.552 120.200 -0.021 0.000 2.072 84 E HA -0.159 4.232 4.350 0.068 0.000 0.191 84 E C 2.351 179.069 176.600 0.197 0.000 0.985 84 E CA 1.206 57.605 56.400 -0.002 0.000 0.801 84 E CB 0.005 29.373 29.700 -0.553 0.000 0.750 84 E HN 0.271 nan 8.360 nan 0.000 0.452 85 V N 1.211 121.147 119.914 0.036 0.000 2.270 85 V HA -0.244 3.917 4.120 0.068 0.000 0.245 85 V C 2.280 178.426 176.094 0.088 0.000 1.043 85 V CA 1.883 64.199 62.300 0.026 0.000 1.014 85 V CB -0.641 31.084 31.823 -0.165 0.000 0.645 85 V HN 0.317 nan 8.190 nan 0.000 0.447 86 A N 0.443 123.307 122.820 0.073 0.000 1.873 86 A HA -0.062 4.299 4.320 0.068 0.000 0.215 86 A C 2.394 180.040 177.584 0.105 0.000 1.186 86 A CA 1.901 53.991 52.037 0.088 0.000 0.616 86 A CB -1.226 17.809 19.000 0.059 0.000 0.823 86 A HN 0.529 nan 8.150 nan 0.000 0.442 87 G N -0.732 108.156 108.800 0.147 0.000 2.422 87 G HA2 0.077 4.078 3.960 0.068 0.000 0.218 87 G HA3 0.077 4.078 3.960 0.068 0.000 0.218 87 G C 1.633 176.534 174.900 0.003 0.000 1.140 87 G CA 1.225 46.351 45.100 0.043 0.000 0.775 87 G HN 0.777 nan 8.290 nan 0.000 0.545 88 A N 0.183 123.179 122.820 0.294 0.000 2.014 88 A HA 0.264 4.625 4.320 0.068 0.000 0.218 88 A C 2.249 179.893 177.584 0.100 0.000 1.163 88 A CA 0.820 53.007 52.037 0.248 0.000 0.652 88 A CB -0.169 19.045 19.000 0.357 0.000 0.808 88 A HN 0.359 nan 8.150 nan 0.000 0.449 89 L N -2.092 119.195 121.223 0.107 0.000 2.513 89 L HA 0.255 4.636 4.340 0.068 0.000 0.222 89 L C 1.292 178.234 176.870 0.120 0.000 1.096 89 L CA 0.625 55.533 54.840 0.113 0.000 0.857 89 L CB 0.187 42.344 42.059 0.163 0.000 1.026 89 L HN 0.328 nan 8.230 nan 0.000 0.469 90 A N -0.037 122.825 122.820 0.070 0.000 3.308 90 A HA 0.373 4.734 4.320 0.068 0.000 0.275 90 A C -1.778 175.788 177.584 -0.029 0.000 0.950 90 A CA -0.685 51.376 52.037 0.039 0.000 0.987 90 A CB -0.138 18.894 19.000 0.054 0.000 1.146 90 A HN -0.071 nan 8.150 nan 0.000 0.488 91 P HA -0.123 nan 4.420 nan 0.000 0.225 91 P C 1.378 178.609 177.300 -0.114 0.000 1.148 91 P CA 1.773 64.777 63.100 -0.159 0.000 0.779 91 P CB 0.087 31.685 31.700 -0.171 0.000 0.780 92 G N -0.436 108.329 108.800 -0.059 0.000 2.712 92 G HA2 0.214 4.215 3.960 0.068 0.000 0.212 92 G HA3 0.214 4.215 3.960 0.068 0.000 0.212 92 G C 0.768 175.650 174.900 -0.030 0.000 1.142 92 G CA 0.377 45.453 45.100 -0.040 0.000 0.789 92 G HN 0.487 nan 8.290 nan 0.000 0.535 93 A N 0.072 122.874 122.820 -0.030 0.000 2.271 93 A HA 0.660 5.021 4.320 0.068 0.000 0.288 93 A C 0.110 177.682 177.584 -0.020 0.000 1.094 93 A CA -0.450 51.579 52.037 -0.013 0.000 0.828 93 A CB 0.680 19.680 19.000 0.000 0.000 1.091 93 A HN 0.230 nan 8.150 nan 0.000 0.493 94 K N 0.847 121.249 120.400 0.004 0.000 2.156 94 K HA 0.478 4.839 4.320 0.068 0.000 0.271 94 K C -0.991 175.613 176.600 0.008 0.000 0.995 94 K CA -0.409 55.883 56.287 0.009 0.000 0.890 94 K CB 1.161 33.687 32.500 0.044 0.000 1.073 94 K HN 0.445 nan 8.250 nan 0.000 0.454 95 I N 2.254 122.814 120.570 -0.016 0.000 2.354 95 I HA 0.331 4.542 4.170 0.068 0.000 0.292 95 I C -0.108 175.971 176.117 -0.064 0.000 0.989 95 I CA -0.706 60.578 61.300 -0.027 0.000 1.188 95 I CB 1.123 39.096 38.000 -0.046 0.000 1.342 95 I HN 0.628 nan 8.210 nan 0.000 0.457 96 A N 6.932 129.714 122.820 -0.063 0.000 2.319 96 A HA 0.708 5.069 4.320 0.068 0.000 0.310 96 A C -0.689 176.780 177.584 -0.192 0.000 1.152 96 A CA -0.510 51.393 52.037 -0.222 0.000 0.783 96 A CB 1.165 19.999 19.000 -0.276 0.000 1.184 96 A HN 0.410 nan 8.150 nan 0.000 0.474 97 V N 3.368 123.112 119.914 -0.284 0.000 2.350 97 V HA 0.274 4.435 4.120 0.068 0.000 0.276 97 V C -1.130 174.684 176.094 -0.467 0.000 1.028 97 V CA -0.336 61.801 62.300 -0.271 0.000 0.860 97 V CB 0.406 32.110 31.823 -0.197 0.000 0.990 97 V HN 0.720 nan 8.190 nan 0.000 0.453 98 Y N 4.728 124.852 120.300 -0.293 0.000 2.404 98 Y HA 0.534 5.126 4.550 0.070 0.000 0.344 98 Y C -0.080 175.633 175.900 -0.311 0.000 0.970 98 Y CA -0.792 57.194 58.100 -0.191 0.000 1.180 98 Y CB 0.604 39.017 38.460 -0.079 0.000 1.138 98 Y HN 0.502 nan 8.280 nan 0.000 0.510 99 F N 2.554 122.543 119.950 0.064 0.000 2.411 99 F HA 0.691 5.262 4.527 0.073 0.000 0.350 99 F C 0.448 176.248 175.800 0.001 0.000 1.114 99 F CA -0.460 57.544 58.000 0.007 0.000 1.135 99 F CB 1.044 40.036 39.000 -0.013 0.000 1.120 99 F HN 0.522 nan 8.300 nan 0.000 0.495 100 A N 4.445 127.327 122.820 0.103 0.000 2.566 100 A HA 0.851 5.212 4.320 0.068 0.000 0.292 100 A C -2.924 174.652 177.584 -0.014 0.000 1.112 100 A CA -2.063 50.002 52.037 0.047 0.000 0.707 100 A CB 1.399 20.417 19.000 0.030 0.000 1.302 100 A HN 0.420 nan 8.150 nan 0.000 0.409 101 P HA 0.132 nan 4.420 nan 0.000 0.269 101 P C -0.485 176.774 177.300 -0.069 0.000 1.215 101 P CA -0.038 63.048 63.100 -0.023 0.000 0.780 101 P CB 0.371 32.074 31.700 0.005 0.000 0.898 102 N N 1.430 120.082 118.700 -0.079 0.000 3.178 102 N HA 0.099 4.880 4.740 0.068 0.000 0.300 102 N C -0.832 174.658 175.510 -0.034 0.000 1.242 102 N CA -0.032 52.953 53.050 -0.107 0.000 1.192 102 N CB -0.789 37.650 38.487 -0.080 0.000 1.463 102 N HN 0.377 nan 8.380 nan 0.000 0.539 103 T N -2.697 111.857 114.554 0.001 0.000 2.865 103 T HA 0.338 4.729 4.350 0.068 0.000 0.294 103 T C 0.540 175.313 174.700 0.122 0.000 1.119 103 T CA -0.763 61.362 62.100 0.041 0.000 1.007 103 T CB 1.127 70.018 68.868 0.038 0.000 1.225 103 T HN -0.142 nan 8.240 nan 0.000 0.515 104 D N 0.802 121.277 120.400 0.124 0.000 2.123 104 D HA -0.003 4.678 4.640 0.068 0.000 0.196 104 D C 2.306 178.743 176.300 0.228 0.000 0.992 104 D CA 1.934 56.070 54.000 0.226 0.000 0.833 104 D CB -0.625 40.282 40.800 0.179 0.000 0.954 104 D HN 0.749 nan 8.370 nan 0.000 0.455 105 A N 0.416 123.321 122.820 0.141 0.000 1.930 105 A HA 0.029 4.390 4.320 0.068 0.000 0.217 105 A C 2.346 180.003 177.584 0.122 0.000 1.175 105 A CA 1.932 54.035 52.037 0.111 0.000 0.627 105 A CB -0.991 18.052 19.000 0.071 0.000 0.815 105 A HN 0.303 nan 8.150 nan 0.000 0.443 106 G N -1.464 107.409 108.800 0.121 0.000 2.402 106 G HA2 -0.211 3.790 3.960 0.068 0.000 0.216 106 G HA3 -0.211 3.790 3.960 0.068 0.000 0.216 106 G C 1.543 176.546 174.900 0.172 0.000 1.162 106 G CA 0.932 46.095 45.100 0.104 0.000 0.777 106 G HN 0.507 nan 8.290 nan 0.000 0.539 107 F N 0.196 120.172 119.950 0.043 0.000 2.069 107 F HA -0.111 4.448 4.527 0.054 0.000 0.298 107 F C 2.459 178.298 175.800 0.065 0.000 1.113 107 F CA 0.923 58.965 58.000 0.070 0.000 1.214 107 F CB 0.056 39.171 39.000 0.192 0.000 0.978 107 F HN 0.173 nan 8.300 nan 0.000 0.474 108 L N 1.121 122.492 121.223 0.248 0.000 2.012 108 L HA -0.283 4.098 4.340 0.068 0.000 0.210 108 L C 1.703 178.606 176.870 0.056 0.000 1.073 108 L CA 2.233 57.107 54.840 0.056 0.000 0.748 108 L CB -1.225 40.851 42.059 0.028 0.000 0.891 108 L HN 0.120 nan 8.230 nan 0.000 0.431 109 N N -0.647 118.103 118.700 0.084 0.000 2.166 109 N HA -0.176 4.605 4.740 0.068 0.000 0.186 109 N C 1.812 177.366 175.510 0.074 0.000 1.019 109 N CA 0.966 54.056 53.050 0.067 0.000 0.856 109 N CB -0.257 38.273 38.487 0.071 0.000 0.993 109 N HN 0.544 nan 8.380 nan 0.000 0.426 110 A N 1.338 124.219 122.820 0.102 0.000 1.898 110 A HA -0.094 4.267 4.320 0.068 0.000 0.216 110 A C 2.122 179.697 177.584 -0.016 0.000 1.181 110 A CA 0.966 53.053 52.037 0.084 0.000 0.620 110 A CB -0.541 18.522 19.000 0.105 0.000 0.819 110 A HN 0.167 nan 8.150 nan 0.000 0.442 111 I N 0.245 120.839 120.570 0.040 0.000 2.142 111 I HA -0.242 3.969 4.170 0.068 0.000 0.240 111 I C 2.906 178.991 176.117 -0.054 0.000 1.078 111 I CA 1.910 63.205 61.300 -0.008 0.000 1.343 111 I CB -0.675 37.329 38.000 0.007 0.000 1.046 111 I HN 0.545 nan 8.210 nan 0.000 0.405 112 T N -2.554 111.996 114.554 -0.006 0.000 2.867 112 T HA -0.135 4.256 4.350 0.068 0.000 0.268 112 T C 1.817 176.599 174.700 0.138 0.000 1.057 112 T CA 1.775 63.932 62.100 0.094 0.000 1.136 112 T CB -0.803 68.108 68.868 0.072 0.000 0.874 112 T HN 0.214 nan 8.240 nan 0.000 0.466 113 T N 2.049 116.627 114.554 0.040 0.000 2.708 113 T HA 0.122 4.513 4.350 0.068 0.000 0.266 113 T C 2.475 177.146 174.700 -0.049 0.000 1.037 113 T CA 1.286 63.423 62.100 0.062 0.000 1.146 113 T CB -0.821 68.122 68.868 0.124 0.000 0.865 113 T HN 0.611 nan 8.240 nan 0.000 0.435 114 A N 1.039 123.611 122.820 -0.413 0.000 1.877 114 A HA -0.053 4.308 4.320 0.068 0.000 0.216 114 A C 2.586 180.018 177.584 -0.254 0.000 1.186 114 A CA 1.426 53.024 52.037 -0.730 0.000 0.620 114 A CB -1.107 17.239 19.000 -1.090 0.000 0.822 114 A HN 0.335 nan 8.150 nan 0.000 0.443 115 V N -0.211 119.577 119.914 -0.210 0.000 2.332 115 V HA -0.276 3.885 4.120 0.068 0.000 0.248 115 V C 1.961 177.851 176.094 -0.340 0.000 1.055 115 V CA 2.422 64.562 62.300 -0.266 0.000 1.038 115 V CB -1.062 30.552 31.823 -0.349 0.000 0.651 115 V HN 0.777 nan 8.190 nan 0.000 0.450 116 H N -1.660 117.394 119.070 -0.026 0.000 2.549 116 H HA 0.206 4.803 4.556 0.068 0.000 0.279 116 H C 0.519 175.866 175.328 0.032 0.000 1.018 116 H CA -0.392 55.657 56.048 0.001 0.000 1.175 116 H CB -0.089 29.670 29.762 -0.005 0.000 1.485 116 H HN 0.254 nan 8.280 nan 0.000 0.543 117 D N 2.931 123.410 120.400 0.132 0.000 2.368 117 D HA -0.041 4.640 4.640 0.068 0.000 0.268 117 D C -1.338 175.032 176.300 0.115 0.000 1.298 117 D CA -1.525 52.576 54.000 0.169 0.000 0.938 117 D CB 1.059 42.030 40.800 0.286 0.000 1.101 117 D HN 0.239 nan 8.370 nan 0.000 0.509 118 P HA -0.023 nan 4.420 nan 0.000 0.241 118 P C 0.895 178.190 177.300 -0.008 0.000 1.191 118 P CA 0.371 63.493 63.100 0.038 0.000 0.771 118 P CB 0.600 32.321 31.700 0.034 0.000 0.929 119 T N -1.321 113.201 114.554 -0.054 0.000 2.953 119 T HA 0.020 4.411 4.350 0.068 0.000 0.247 119 T C 1.620 176.150 174.700 -0.282 0.000 1.029 119 T CA 0.937 62.910 62.100 -0.211 0.000 1.144 119 T CB -0.427 68.222 68.868 -0.364 0.000 0.870 119 T HN 0.248 nan 8.240 nan 0.000 0.446 120 H N 1.155 120.277 119.070 0.087 0.000 2.520 120 H HA 0.273 4.870 4.556 0.069 0.000 0.279 120 H C 0.446 175.825 175.328 0.084 0.000 0.990 120 H CA 0.414 56.517 56.048 0.091 0.000 1.288 120 H CB 0.121 29.963 29.762 0.133 0.000 1.446 120 H HN 0.313 nan 8.280 nan 0.000 0.538 121 K N 1.244 121.742 120.400 0.163 0.000 3.490 121 K HA -0.116 4.245 4.320 0.068 0.000 0.273 121 K C -2.561 174.095 176.600 0.093 0.000 0.916 121 K CA 0.003 56.349 56.287 0.098 0.000 0.718 121 K CB -0.937 31.596 32.500 0.056 0.000 1.477 121 K HN 0.392 nan 8.250 nan 0.000 0.452 122 P HA -0.023 nan 4.420 nan 0.000 0.271 122 P C 0.365 177.683 177.300 0.030 0.000 1.218 122 P CA 0.005 63.153 63.100 0.079 0.000 0.780 122 P CB 1.446 33.200 31.700 0.091 0.000 0.901 123 S N 1.205 116.922 115.700 0.027 0.000 2.512 123 S HA 0.268 4.779 4.470 0.068 0.000 0.216 123 S C 0.625 175.230 174.600 0.009 0.000 1.006 123 S CA -0.178 58.028 58.200 0.011 0.000 0.915 123 S CB -0.170 63.037 63.200 0.011 0.000 0.824 123 S HN 0.394 nan 8.310 nan 0.000 0.497 124 I N 1.183 121.764 120.570 0.018 0.000 2.722 124 I HA 0.515 4.726 4.170 0.068 0.000 0.295 124 I C -1.493 174.639 176.117 0.025 0.000 1.161 124 I CA -1.069 60.243 61.300 0.021 0.000 1.032 124 I CB 2.628 40.645 38.000 0.029 0.000 1.244 124 I HN -0.136 nan 8.210 nan 0.000 0.421 125 V N 3.515 123.442 119.914 0.022 0.000 2.531 125 V HA 0.430 4.591 4.120 0.068 0.000 0.301 125 V C -0.388 175.733 176.094 0.044 0.000 1.034 125 V CA -0.500 61.817 62.300 0.028 0.000 0.865 125 V CB 1.924 33.757 31.823 0.017 0.000 0.995 125 V HN 0.753 nan 8.190 nan 0.000 0.424 126 S N 5.693 121.431 115.700 0.062 0.000 2.449 126 S HA 0.774 5.285 4.470 0.068 0.000 0.310 126 S C -0.790 173.876 174.600 0.110 0.000 1.096 126 S CA -0.468 57.775 58.200 0.072 0.000 1.095 126 S CB 0.518 63.755 63.200 0.063 0.000 1.007 126 S HN 0.547 nan 8.310 nan 0.000 0.474 127 I N 3.939 124.586 120.570 0.129 0.000 2.418 127 I HA 0.338 4.549 4.170 0.068 0.000 0.287 127 I C 0.188 176.438 176.117 0.222 0.000 1.008 127 I CA -0.419 61.015 61.300 0.224 0.000 1.104 127 I CB 2.228 40.393 38.000 0.274 0.000 1.264 127 I HN 0.529 nan 8.210 nan 0.000 0.438 128 S N 4.155 120.028 115.700 0.288 0.000 2.754 128 S HA 0.256 4.767 4.470 0.068 0.000 0.247 128 S C -0.843 173.812 174.600 0.093 0.000 1.031 128 S CA -0.462 57.828 58.200 0.150 0.000 1.014 128 S CB 0.018 63.234 63.200 0.025 0.000 0.918 128 S HN 0.483 nan 8.310 nan 0.000 0.519 129 W N 0.606 121.977 121.300 0.119 0.000 2.761 129 W HA 0.761 5.453 4.660 0.053 0.000 0.340 129 W C 0.445 177.170 176.519 0.343 0.000 1.072 129 W CA -0.371 57.047 57.345 0.121 0.000 1.215 129 W CB 1.411 30.802 29.460 -0.114 0.000 1.420 129 W HN 0.163 nan 8.180 nan 0.000 0.519 130 G N -0.272 108.880 108.800 0.586 0.000 2.428 130 G HA2 0.613 4.614 3.960 0.068 0.000 0.304 130 G HA3 0.613 4.614 3.960 0.068 0.000 0.304 130 G C -1.241 174.009 174.900 0.582 0.000 1.303 130 G CA -0.034 45.478 45.100 0.686 0.000 0.825 130 G HN 0.955 nan 8.290 nan 0.000 0.484 131 G N -1.241 107.987 108.800 0.713 0.000 2.601 131 G HA2 0.671 4.672 3.960 0.068 0.000 0.291 131 G HA3 0.671 4.672 3.960 0.068 0.000 0.291 131 G C -3.435 171.840 174.900 0.625 0.000 1.456 131 G CA -0.947 44.465 45.100 0.522 0.000 0.804 131 G HN 0.500 nan 8.290 nan 0.000 0.499 132 P HA 0.032 nan 4.420 nan 0.000 0.260 132 P C 1.049 178.656 177.300 0.511 0.000 1.172 132 P CA 0.361 63.665 63.100 0.340 0.000 0.760 132 P CB 0.660 32.431 31.700 0.117 0.000 0.773 133 E N 3.048 123.509 120.200 0.436 0.000 2.160 133 E HA -0.270 4.121 4.350 0.068 0.000 0.195 133 E C 0.378 177.127 176.600 0.249 0.000 0.991 133 E CA 1.653 58.246 56.400 0.322 0.000 0.810 133 E CB -0.519 29.328 29.700 0.245 0.000 0.742 133 E HN 0.440 nan 8.360 nan 0.000 0.466 134 D N 1.013 121.552 120.400 0.232 0.000 2.336 134 D HA -0.061 4.620 4.640 0.068 0.000 0.229 134 D C 1.380 177.762 176.300 0.138 0.000 1.061 134 D CA 0.756 54.852 54.000 0.159 0.000 0.875 134 D CB 0.328 41.237 40.800 0.181 0.000 0.904 134 D HN 0.286 nan 8.370 nan 0.000 0.525 135 S N -1.926 113.887 115.700 0.189 0.000 2.523 135 S HA 0.141 4.652 4.470 0.068 0.000 0.217 135 S C 0.120 174.773 174.600 0.089 0.000 0.996 135 S CA -0.866 57.387 58.200 0.089 0.000 0.921 135 S CB -0.368 62.846 63.200 0.023 0.000 0.829 135 S HN 0.142 nan 8.310 nan 0.000 0.495 136 W N 2.287 123.591 121.300 0.006 0.000 2.251 136 W HA 0.701 5.408 4.660 0.078 0.000 0.329 136 W C 0.563 177.055 176.519 -0.045 0.000 1.234 136 W CA -0.566 56.772 57.345 -0.011 0.000 1.228 136 W CB 0.679 30.097 29.460 -0.070 0.000 1.135 136 W HN 0.209 nan 8.180 nan 0.000 0.576 137 A N 4.780 127.728 122.820 0.214 0.000 2.488 137 A HA 0.210 4.571 4.320 0.068 0.000 0.249 137 A C -1.554 176.080 177.584 0.084 0.000 1.083 137 A CA -0.878 51.225 52.037 0.111 0.000 0.768 137 A CB 0.026 19.078 19.000 0.087 0.000 1.017 137 A HN 0.537 nan 8.150 nan 0.000 0.496 138 P HA -0.238 nan 4.420 nan 0.000 0.216 138 P C 1.652 178.931 177.300 -0.035 0.000 1.150 138 P CA 2.361 65.439 63.100 -0.037 0.000 0.843 138 P CB 0.198 31.874 31.700 -0.040 0.000 0.787 139 A N -1.063 121.757 122.820 -0.001 0.000 1.972 139 A HA -0.162 4.199 4.320 0.068 0.000 0.219 139 A C 2.332 179.924 177.584 0.014 0.000 1.169 139 A CA 2.055 54.094 52.037 0.003 0.000 0.635 139 A CB -1.401 17.608 19.000 0.014 0.000 0.810 139 A HN 0.129 nan 8.150 nan 0.000 0.446 140 S N -0.190 115.545 115.700 0.059 0.000 2.371 140 S HA -0.052 4.459 4.470 0.068 0.000 0.224 140 S C 1.809 176.406 174.600 -0.005 0.000 1.029 140 S CA 1.069 59.337 58.200 0.113 0.000 0.978 140 S CB -0.288 63.101 63.200 0.315 0.000 0.833 140 S HN 0.468 nan 8.310 nan 0.000 0.466 141 I N 2.126 122.612 120.570 -0.140 0.000 2.208 141 I HA -0.176 4.036 4.170 0.068 0.000 0.245 141 I C 2.683 178.710 176.117 -0.150 0.000 1.097 141 I CA 1.305 62.337 61.300 -0.446 0.000 1.363 141 I CB -1.660 36.008 38.000 -0.554 0.000 1.051 141 I HN 0.228 nan 8.210 nan 0.000 0.413 142 A N 0.792 123.565 122.820 -0.077 0.000 1.877 142 A HA -0.110 4.251 4.320 0.068 0.000 0.216 142 A C 2.577 180.153 177.584 -0.012 0.000 1.186 142 A CA 2.008 54.039 52.037 -0.010 0.000 0.620 142 A CB -0.777 18.211 19.000 -0.019 0.000 0.822 142 A HN 0.416 nan 8.150 nan 0.000 0.443 143 A N -0.847 121.952 122.820 -0.035 0.000 1.898 143 A HA -0.094 4.267 4.320 0.068 0.000 0.216 143 A C 2.230 179.735 177.584 -0.133 0.000 1.181 143 A CA 1.869 53.870 52.037 -0.060 0.000 0.620 143 A CB -0.483 18.495 19.000 -0.037 0.000 0.819 143 A HN 0.441 nan 8.150 nan 0.000 0.442 144 M N -0.150 119.361 119.600 -0.149 0.000 2.086 144 M HA -0.150 4.371 4.480 0.068 0.000 0.261 144 M C 2.127 178.135 176.300 -0.486 0.000 1.067 144 M CA 1.608 56.688 55.300 -0.366 0.000 1.116 144 M CB -1.529 30.984 32.600 -0.145 0.000 1.348 144 M HN 0.661 nan 8.290 nan 0.000 0.407 145 N N 0.235 118.937 118.700 0.003 0.000 2.149 145 N HA -0.215 4.566 4.740 0.068 0.000 0.188 145 N C 1.840 177.348 175.510 -0.003 0.000 1.019 145 N CA 1.270 54.440 53.050 0.199 0.000 0.857 145 N CB 0.076 38.797 38.487 0.391 0.000 0.997 145 N HN 0.133 nan 8.380 nan 0.000 0.426 146 R N 0.948 121.401 120.500 -0.078 0.000 2.115 146 R HA 0.067 4.448 4.340 0.068 0.000 0.230 146 R C 2.047 178.235 176.300 -0.188 0.000 1.111 146 R CA 1.412 57.437 56.100 -0.126 0.000 0.976 146 R CB -0.650 29.600 30.300 -0.084 0.000 0.870 146 R HN 0.274 nan 8.270 nan 0.000 0.445 147 A N -0.413 122.248 122.820 -0.265 0.000 1.933 147 A HA -0.086 4.275 4.320 0.068 0.000 0.218 147 A C 1.783 179.230 177.584 -0.228 0.000 1.175 147 A CA 1.263 53.137 52.037 -0.272 0.000 0.628 147 A CB -0.652 18.109 19.000 -0.398 0.000 0.814 147 A HN 0.335 nan 8.150 nan 0.000 0.444 148 F N -0.441 119.421 119.950 -0.145 0.000 2.186 148 F HA -0.022 4.569 4.527 0.107 0.000 0.299 148 F C 2.027 177.608 175.800 -0.366 0.000 1.090 148 F CA 0.611 58.501 58.000 -0.184 0.000 1.307 148 F CB -0.886 38.050 39.000 -0.108 0.000 1.019 148 F HN 0.235 nan 8.300 nan 0.000 0.489 149 L N -0.142 120.835 121.223 -0.409 0.000 2.046 149 L HA -0.206 4.175 4.340 0.068 0.000 0.208 149 L C 1.992 178.607 176.870 -0.425 0.000 1.077 149 L CA 1.599 55.922 54.840 -0.863 0.000 0.747 149 L CB -0.444 41.109 42.059 -0.843 0.000 0.896 149 L HN -0.040 nan 8.230 nan 0.000 0.432 150 D N 0.270 120.526 120.400 -0.239 0.000 2.144 150 D HA -0.165 4.516 4.640 0.068 0.000 0.199 150 D C 2.231 178.454 176.300 -0.127 0.000 0.984 150 D CA 1.419 55.343 54.000 -0.127 0.000 0.834 150 D CB -0.129 40.653 40.800 -0.029 0.000 0.955 150 D HN 0.518 nan 8.370 nan 0.000 0.465 151 A N 1.139 123.882 122.820 -0.129 0.000 1.902 151 A HA -0.076 4.285 4.320 0.068 0.000 0.217 151 A C 2.337 179.864 177.584 -0.094 0.000 1.181 151 A CA 2.311 54.282 52.037 -0.110 0.000 0.623 151 A CB -0.782 18.196 19.000 -0.036 0.000 0.818 151 A HN 0.236 nan 8.150 nan 0.000 0.443 152 A N -0.165 122.572 122.820 -0.139 0.000 1.908 152 A HA 0.128 4.489 4.320 0.068 0.000 0.218 152 A C 2.479 180.034 177.584 -0.049 0.000 1.181 152 A CA 2.154 54.124 52.037 -0.112 0.000 0.627 152 A CB -0.984 17.811 19.000 -0.342 0.000 0.818 152 A HN 1.114 nan 8.150 nan 0.000 0.445 153 A N -0.724 122.042 122.820 -0.088 0.000 1.969 153 A HA 0.074 4.435 4.320 0.068 0.000 0.218 153 A C 1.947 179.514 177.584 -0.027 0.000 1.169 153 A CA 1.305 53.316 52.037 -0.044 0.000 0.635 153 A CB -0.424 18.541 19.000 -0.057 0.000 0.810 153 A HN 0.463 nan 8.150 nan 0.000 0.445 154 L N -1.258 119.937 121.223 -0.047 0.000 2.591 154 L HA 0.209 4.590 4.340 0.068 0.000 0.228 154 L C 1.470 178.322 176.870 -0.030 0.000 1.133 154 L CA 0.494 55.307 54.840 -0.045 0.000 0.880 154 L CB -0.035 41.968 42.059 -0.092 0.000 1.033 154 L HN 0.563 nan 8.230 nan 0.000 0.450 155 G N 0.604 109.396 108.800 -0.013 0.000 2.182 155 G HA2 -0.219 3.782 3.960 0.068 0.000 0.248 155 G HA3 -0.219 3.782 3.960 0.068 0.000 0.248 155 G C -0.129 174.769 174.900 -0.003 0.000 1.042 155 G CA 0.006 45.108 45.100 0.003 0.000 0.775 155 G HN 0.102 nan 8.290 nan 0.000 0.501 156 V N 0.951 120.857 119.914 -0.013 0.000 2.417 156 V HA 0.593 4.754 4.120 0.068 0.000 0.291 156 V C 0.775 176.874 176.094 0.009 0.000 1.024 156 V CA -0.264 62.027 62.300 -0.015 0.000 0.861 156 V CB 1.728 33.521 31.823 -0.050 0.000 0.985 156 V HN 0.341 nan 8.190 nan 0.000 0.436 157 T N 4.563 119.127 114.554 0.016 0.000 2.869 157 T HA 0.510 4.901 4.350 0.068 0.000 0.295 157 T C -0.201 174.508 174.700 0.015 0.000 0.987 157 T CA -0.242 61.876 62.100 0.030 0.000 1.109 157 T CB 1.314 70.194 68.868 0.020 0.000 0.932 157 T HN 0.395 nan 8.240 nan 0.000 0.518 158 V N 4.612 124.526 119.914 0.001 0.000 2.483 158 V HA 0.477 4.638 4.120 0.068 0.000 0.297 158 V C -0.696 175.352 176.094 -0.077 0.000 1.027 158 V CA -0.876 61.395 62.300 -0.049 0.000 0.855 158 V CB 1.294 33.047 31.823 -0.117 0.000 0.995 158 V HN 0.626 nan 8.190 nan 0.000 0.424 159 L N 3.937 125.138 121.223 -0.037 0.000 2.342 159 L HA 0.987 5.368 4.340 0.068 0.000 0.271 159 L C 0.122 176.980 176.870 -0.020 0.000 1.008 159 L CA -0.351 54.483 54.840 -0.009 0.000 0.818 159 L CB 1.993 44.090 42.059 0.063 0.000 1.296 159 L HN 0.787 nan 8.230 nan 0.000 0.427 160 A N 1.407 124.217 122.820 -0.017 0.000 2.488 160 A HA 0.882 5.243 4.320 0.068 0.000 0.298 160 A C -0.648 176.967 177.584 0.052 0.000 1.044 160 A CA -0.475 51.567 52.037 0.007 0.000 0.693 160 A CB 1.361 20.311 19.000 -0.083 0.000 1.272 160 A HN 0.822 nan 8.150 nan 0.000 0.402 161 A N 0.897 123.766 122.820 0.082 0.000 2.511 161 A HA 0.516 4.878 4.320 0.068 0.000 0.242 161 A C 1.272 178.927 177.584 0.118 0.000 1.069 161 A CA 0.417 52.510 52.037 0.094 0.000 0.763 161 A CB 0.087 19.138 19.000 0.084 0.000 1.001 161 A HN 2.155 nan 8.150 nan 0.000 0.498 162 A N 1.928 124.828 122.820 0.132 0.000 2.123 162 A HA 0.505 4.866 4.320 0.068 0.000 0.214 162 A C 1.282 178.966 177.584 0.167 0.000 1.152 162 A CA 1.228 53.352 52.037 0.145 0.000 0.728 162 A CB -0.673 18.410 19.000 0.139 0.000 0.814 162 A HN 2.745 nan 8.150 nan 0.000 0.464 163 G N -1.419 107.487 108.800 0.177 0.000 2.428 163 G HA2 0.199 4.200 3.960 0.068 0.000 0.681 163 G HA3 0.199 4.200 3.960 0.068 0.000 0.681 163 G C -0.987 174.030 174.900 0.196 0.000 1.340 163 G CA -0.077 45.129 45.100 0.177 0.000 0.915 163 G HN -0.015 nan 8.290 nan 0.000 0.645 164 D N -0.279 120.221 120.400 0.167 0.000 2.479 164 D HA 0.309 4.990 4.640 0.068 0.000 0.218 164 D C 1.220 177.488 176.300 -0.055 0.000 1.177 164 D CA 0.532 54.625 54.000 0.155 0.000 0.830 164 D CB 0.881 41.874 40.800 0.322 0.000 1.014 164 D HN 0.279 nan 8.370 nan 0.000 0.503 165 S N 0.383 116.071 115.700 -0.020 0.000 2.592 165 S HA 0.515 5.026 4.470 0.068 0.000 0.243 165 S C 0.876 175.460 174.600 -0.026 0.000 1.160 165 S CA -0.185 57.994 58.200 -0.034 0.000 1.145 165 S CB 0.879 64.097 63.200 0.029 0.000 0.909 165 S HN 0.424 nan 8.310 nan 0.000 0.487 166 G N 2.706 111.452 108.800 -0.089 0.000 2.633 166 G HA2 -0.336 3.665 3.960 0.068 0.000 0.263 166 G HA3 -0.336 3.665 3.960 0.068 0.000 0.263 166 G C 0.948 175.910 174.900 0.103 0.000 1.310 166 G CA 0.110 45.195 45.100 -0.025 0.000 0.914 166 G HN 0.937 nan 8.290 nan 0.000 0.569 167 S N -1.524 114.281 115.700 0.174 0.000 2.474 167 S HA -0.018 4.493 4.470 0.068 0.000 0.235 167 S C 2.026 176.858 174.600 0.386 0.000 0.997 167 S CA 2.176 60.570 58.200 0.324 0.000 0.949 167 S CB -0.433 62.989 63.200 0.370 0.000 0.766 167 S HN 1.865 nan 8.310 nan 0.000 0.517 168 T N -2.149 112.565 114.554 0.266 0.000 3.060 168 T HA 0.196 4.587 4.350 0.068 0.000 0.249 168 T C 0.385 175.245 174.700 0.266 0.000 1.079 168 T CA 0.316 62.557 62.100 0.235 0.000 1.013 168 T CB -0.512 68.410 68.868 0.090 0.000 0.975 168 T HN 0.279 nan 8.240 nan 0.000 0.518 169 D N 1.536 122.057 120.400 0.202 0.000 2.737 169 D HA -0.156 4.525 4.640 0.068 0.000 0.233 169 D C 1.266 177.629 176.300 0.105 0.000 1.155 169 D CA 1.508 55.608 54.000 0.165 0.000 0.667 169 D CB -1.564 39.370 40.800 0.223 0.000 1.060 169 D HN 0.856 nan 8.370 nan 0.000 0.427 170 G N -0.915 107.931 108.800 0.078 0.000 2.179 170 G HA2 -0.327 3.674 3.960 0.068 0.000 0.260 170 G HA3 -0.327 3.674 3.960 0.068 0.000 0.260 170 G C 0.105 175.015 174.900 0.018 0.000 0.977 170 G CA 0.442 45.567 45.100 0.042 0.000 0.641 170 G HN 0.543 nan 8.290 nan 0.000 0.533 171 E N 0.181 120.393 120.200 0.019 0.000 2.231 171 E HA 0.462 4.853 4.350 0.068 0.000 0.277 171 E C 0.516 177.136 176.600 0.033 0.000 0.999 171 E CA -0.415 55.969 56.400 -0.026 0.000 0.827 171 E CB 0.654 30.211 29.700 -0.237 0.000 1.101 171 E HN 0.570 nan 8.360 nan 0.000 0.393 172 Q N 1.540 121.348 119.800 0.014 0.000 2.769 172 Q HA 0.147 4.528 4.340 0.068 0.000 0.375 172 Q C -0.754 175.254 176.000 0.014 0.000 0.996 172 Q CA -0.363 55.445 55.803 0.009 0.000 1.042 172 Q CB 0.052 28.789 28.738 -0.002 0.000 1.329 172 Q HN 0.391 nan 8.270 nan 0.000 0.427 173 D N -0.016 120.413 120.400 0.048 0.000 2.501 173 D HA 0.153 4.834 4.640 0.068 0.000 0.224 173 D C 0.989 177.298 176.300 0.015 0.000 1.202 173 D CA -0.020 54.009 54.000 0.048 0.000 0.829 173 D CB 0.261 41.118 40.800 0.095 0.000 1.023 173 D HN 0.536 nan 8.370 nan 0.000 0.499 174 G N 0.457 109.234 108.800 -0.037 0.000 2.160 174 G HA2 -0.248 3.753 3.960 0.068 0.000 0.251 174 G HA3 -0.248 3.753 3.960 0.068 0.000 0.251 174 G C -0.136 174.653 174.900 -0.184 0.000 1.008 174 G CA 0.675 45.713 45.100 -0.104 0.000 0.724 174 G HN 0.438 nan 8.290 nan 0.000 0.514 175 L N -1.780 119.315 121.223 -0.213 0.000 2.327 175 L HA 0.654 5.035 4.340 0.068 0.000 0.258 175 L C -0.122 176.366 176.870 -0.638 0.000 1.024 175 L CA -1.592 53.025 54.840 -0.372 0.000 0.825 175 L CB 1.512 43.415 42.059 -0.260 0.000 1.386 175 L HN 0.052 nan 8.230 nan 0.000 0.417 176 Y N -0.014 120.082 120.300 -0.340 0.000 2.320 176 Y HA 0.471 5.059 4.550 0.062 0.000 0.324 176 Y C 0.066 175.698 175.900 -0.446 0.000 1.190 176 Y CA -0.317 57.650 58.100 -0.223 0.000 1.215 176 Y CB 1.065 39.513 38.460 -0.020 0.000 1.221 176 Y HN 0.318 nan 8.280 nan 0.000 0.486 177 H N 1.019 120.258 119.070 0.281 0.000 2.930 177 H HA 0.543 5.135 4.556 0.060 0.000 0.371 177 H C -1.066 174.400 175.328 0.229 0.000 1.169 177 H CA -0.981 55.200 56.048 0.222 0.000 1.157 177 H CB 1.813 31.676 29.762 0.168 0.000 1.789 177 H HN 0.522 nan 8.280 nan 0.000 0.547 178 V N -0.706 119.409 119.914 0.335 0.000 2.850 178 V HA 0.442 4.603 4.120 0.068 0.000 0.315 178 V C -0.034 176.244 176.094 0.306 0.000 1.064 178 V CA -0.870 61.596 62.300 0.278 0.000 0.979 178 V CB 2.048 34.009 31.823 0.230 0.000 1.039 178 V HN 0.663 nan 8.190 nan 0.000 0.452 179 D N 0.790 121.362 120.400 0.286 0.000 2.253 179 D HA 0.560 5.241 4.640 0.068 0.000 0.249 179 D C -1.224 175.290 176.300 0.356 0.000 1.049 179 D CA -0.118 54.080 54.000 0.330 0.000 0.929 179 D CB 1.448 42.414 40.800 0.278 0.000 1.176 179 D HN 0.615 nan 8.370 nan 0.000 0.437 180 F N 2.842 122.936 119.950 0.240 0.000 2.546 180 F HA 0.438 5.033 4.527 0.113 0.000 0.320 180 F C -1.753 174.149 175.800 0.171 0.000 1.076 180 F CA -2.313 55.722 58.000 0.057 0.000 0.928 180 F CB 2.233 41.041 39.000 -0.320 0.000 1.189 180 F HN 0.233 nan 8.300 nan 0.000 0.465 181 P HA -0.064 nan 4.420 nan 0.000 0.239 181 P C 0.839 177.713 177.300 -0.710 0.000 1.184 181 P CA 1.215 63.469 63.100 -1.410 0.000 0.760 181 P CB -0.099 31.080 31.700 -0.869 0.000 0.884 182 A N 1.302 123.976 122.820 -0.244 0.000 1.948 182 A HA -0.129 4.232 4.320 0.068 0.000 0.220 182 A C 2.449 180.006 177.584 -0.045 0.000 1.177 182 A CA 2.043 54.023 52.037 -0.094 0.000 0.636 182 A CB -1.442 17.588 19.000 0.050 0.000 0.815 182 A HN 0.275 nan 8.150 nan 0.000 0.449 183 A N -0.551 122.314 122.820 0.075 0.000 2.067 183 A HA 0.131 4.492 4.320 0.068 0.000 0.219 183 A C 1.642 179.206 177.584 -0.034 0.000 1.158 183 A CA 1.047 53.204 52.037 0.200 0.000 0.661 183 A CB -0.774 18.513 19.000 0.477 0.000 0.801 183 A HN 0.623 nan 8.150 nan 0.000 0.452 184 S N 0.621 116.193 115.700 -0.214 0.000 2.552 184 S HA 0.154 4.665 4.470 0.068 0.000 0.289 184 S C -0.926 173.429 174.600 -0.408 0.000 1.304 184 S CA -0.592 57.276 58.200 -0.553 0.000 1.063 184 S CB 0.717 63.783 63.200 -0.224 0.000 0.848 184 S HN 0.322 nan 8.310 nan 0.000 0.499 185 P HA -0.035 nan 4.420 nan 0.000 0.233 185 P C 0.201 177.403 177.300 -0.163 0.000 1.167 185 P CA 0.987 63.961 63.100 -0.210 0.000 0.770 185 P CB -0.114 31.395 31.700 -0.318 0.000 0.837 186 Y N -0.764 119.492 120.300 -0.073 0.000 2.466 186 Y HA 0.145 4.734 4.550 0.065 0.000 0.272 186 Y C 1.161 176.946 175.900 -0.192 0.000 1.169 186 Y CA -0.242 57.724 58.100 -0.223 0.000 1.285 186 Y CB 0.364 38.638 38.460 -0.310 0.000 1.078 186 Y HN -0.282 nan 8.280 nan 0.000 0.523 187 V N 1.189 121.024 119.914 -0.131 0.000 2.581 187 V HA 0.209 4.370 4.120 0.068 0.000 0.303 187 V C -0.586 175.467 176.094 -0.068 0.000 1.041 187 V CA -1.183 60.969 62.300 -0.246 0.000 0.907 187 V CB 2.181 33.672 31.823 -0.554 0.000 0.994 187 V HN -0.089 nan 8.190 nan 0.000 0.442 188 L N 4.721 125.921 121.223 -0.039 0.000 2.312 188 L HA 0.609 4.990 4.340 0.068 0.000 0.287 188 L C 0.611 177.505 176.870 0.040 0.000 1.091 188 L CA 0.040 54.893 54.840 0.023 0.000 0.846 188 L CB 0.234 42.309 42.059 0.026 0.000 1.219 188 L HN 0.775 nan 8.230 nan 0.000 0.439 189 A N 4.904 127.768 122.820 0.074 0.000 2.409 189 A HA 0.405 4.766 4.320 0.068 0.000 0.267 189 A C -0.156 177.508 177.584 0.133 0.000 1.127 189 A CA -0.344 51.746 52.037 0.088 0.000 0.795 189 A CB -0.231 18.837 19.000 0.113 0.000 1.061 189 A HN 0.801 nan 8.150 nan 0.000 0.502 190 C N 3.525 122.906 119.300 0.135 0.000 2.251 190 C HA 0.658 5.159 4.460 0.068 0.000 0.323 190 C C 1.264 176.344 174.990 0.150 0.000 1.241 190 C CA -0.454 58.669 59.018 0.175 0.000 1.601 190 C CB 0.022 27.865 27.740 0.172 0.000 2.251 190 C HN 1.050 nan 8.230 nan 0.000 0.488 191 G N 2.012 110.904 108.800 0.154 0.000 2.543 191 G HA2 0.687 4.688 3.960 0.068 0.000 0.290 191 G HA3 0.687 4.688 3.960 0.068 0.000 0.290 191 G C -0.162 174.848 174.900 0.185 0.000 1.310 191 G CA -0.320 44.871 45.100 0.151 0.000 1.025 191 G HN 0.999 nan 8.290 nan 0.000 0.502 192 G N -1.305 107.643 108.800 0.247 0.000 2.524 192 G HA2 0.657 4.658 3.960 0.068 0.000 0.310 192 G HA3 0.657 4.658 3.960 0.068 0.000 0.310 192 G C -0.371 174.720 174.900 0.318 0.000 1.279 192 G CA 0.165 45.443 45.100 0.296 0.000 0.974 192 G HN 0.986 nan 8.290 nan 0.000 0.484 193 T N -1.655 113.043 114.554 0.241 0.000 2.888 193 T HA 0.697 5.088 4.350 0.068 0.000 0.288 193 T C -0.418 174.384 174.700 0.170 0.000 1.063 193 T CA -0.968 61.270 62.100 0.230 0.000 1.010 193 T CB 2.218 71.203 68.868 0.195 0.000 1.214 193 T HN 0.622 nan 8.240 nan 0.000 0.533 194 R N 0.931 121.532 120.500 0.169 0.000 2.246 194 R HA 0.610 4.991 4.340 0.068 0.000 0.332 194 R C -1.436 174.923 176.300 0.098 0.000 0.974 194 R CA -0.860 55.306 56.100 0.111 0.000 0.837 194 R CB 0.579 30.962 30.300 0.139 0.000 1.145 194 R HN 0.623 nan 8.270 nan 0.000 0.467 195 L N 5.453 126.719 121.223 0.072 0.000 2.282 195 L HA 0.417 4.798 4.340 0.068 0.000 0.288 195 L C -1.345 175.580 176.870 0.092 0.000 1.033 195 L CA -0.427 54.439 54.840 0.043 0.000 0.807 195 L CB 1.924 43.937 42.059 -0.077 0.000 1.209 195 L HN 0.410 nan 8.230 nan 0.000 0.423 196 V N 5.772 125.724 119.914 0.063 0.000 2.326 196 V HA 0.899 5.060 4.120 0.068 0.000 0.281 196 V C 0.048 176.159 176.094 0.027 0.000 1.015 196 V CA 0.063 62.421 62.300 0.097 0.000 0.823 196 V CB 0.563 32.424 31.823 0.062 0.000 1.009 196 V HN 1.000 nan 8.190 nan 0.000 0.436 197 A N 4.043 126.875 122.820 0.020 0.000 2.594 197 A HA 1.009 5.370 4.320 0.068 0.000 0.291 197 A C -0.319 177.241 177.584 -0.039 0.000 1.105 197 A CA -0.280 51.703 52.037 -0.089 0.000 0.694 197 A CB 2.236 21.076 19.000 -0.268 0.000 1.291 197 A HN 0.877 nan 8.150 nan 0.000 0.410 198 S N -0.610 115.053 115.700 -0.061 0.000 2.745 198 S HA 0.732 5.243 4.470 0.068 0.000 0.306 198 S C 1.139 175.695 174.600 -0.074 0.000 1.137 198 S CA -0.005 58.173 58.200 -0.036 0.000 0.900 198 S CB 1.152 64.345 63.200 -0.012 0.000 1.176 198 S HN 2.085 nan 8.310 nan 0.000 0.520 199 A N 0.575 123.362 122.820 -0.055 0.000 1.917 199 A HA 0.108 4.469 4.320 0.068 0.000 0.219 199 A C 1.928 179.480 177.584 -0.054 0.000 1.182 199 A CA 2.012 54.012 52.037 -0.062 0.000 0.633 199 A CB -1.623 17.352 19.000 -0.042 0.000 0.819 199 A HN 1.242 nan 8.150 nan 0.000 0.448 200 G N -1.311 107.467 108.800 -0.037 0.000 2.838 200 G HA2 0.355 4.356 3.960 0.068 0.000 0.210 200 G HA3 0.355 4.356 3.960 0.068 0.000 0.210 200 G C 0.578 175.464 174.900 -0.023 0.000 1.153 200 G CA 0.463 45.548 45.100 -0.025 0.000 0.778 200 G HN 0.855 nan 8.290 nan 0.000 0.539 201 R N -1.289 119.191 120.500 -0.034 0.000 2.712 201 R HA 0.520 4.901 4.340 0.068 0.000 0.272 201 R C -1.871 174.398 176.300 -0.051 0.000 1.032 201 R CA -0.986 55.098 56.100 -0.027 0.000 0.874 201 R CB 0.515 30.812 30.300 -0.004 0.000 1.256 201 R HN -0.071 nan 8.270 nan 0.000 0.468 202 I N 2.338 122.878 120.570 -0.050 0.000 2.307 202 I HA 0.170 4.381 4.170 0.068 0.000 0.289 202 I C 0.309 176.421 176.117 -0.009 0.000 1.021 202 I CA -0.498 60.756 61.300 -0.078 0.000 1.224 202 I CB 1.855 39.745 38.000 -0.184 0.000 1.376 202 I HN 0.763 nan 8.210 nan 0.000 0.470 203 E N 4.366 124.567 120.200 0.001 0.000 2.158 203 E HA 0.056 4.447 4.350 0.068 0.000 0.191 203 E C 0.435 177.066 176.600 0.052 0.000 0.982 203 E CA 0.864 57.281 56.400 0.029 0.000 0.823 203 E CB 0.287 30.001 29.700 0.024 0.000 0.766 203 E HN 0.427 nan 8.360 nan 0.000 0.468 204 R N -0.405 120.127 120.500 0.054 0.000 2.644 204 R HA 0.247 4.628 4.340 0.068 0.000 0.257 204 R C -1.845 174.510 176.300 0.092 0.000 1.082 204 R CA -0.325 55.825 56.100 0.084 0.000 0.927 204 R CB 1.244 31.585 30.300 0.069 0.000 1.258 204 R HN -0.013 nan 8.270 nan 0.000 0.459 205 E N 2.372 122.660 120.200 0.146 0.000 2.294 205 E HA 0.313 4.704 4.350 0.068 0.000 0.272 205 E C -1.528 175.169 176.600 0.161 0.000 0.896 205 E CA -0.467 56.027 56.400 0.157 0.000 0.802 205 E CB 1.736 31.550 29.700 0.189 0.000 1.267 205 E HN 0.695 nan 8.360 nan 0.000 0.406 206 T N -0.857 113.779 114.554 0.136 0.000 2.888 206 T HA 0.506 4.897 4.350 0.068 0.000 0.288 206 T C -0.092 174.690 174.700 0.137 0.000 1.063 206 T CA -0.772 61.399 62.100 0.119 0.000 1.010 206 T CB 1.091 70.019 68.868 0.100 0.000 1.214 206 T HN 0.133 nan 8.240 nan 0.000 0.533 207 V N 1.465 121.448 119.914 0.115 0.000 2.655 207 V HA 0.131 4.292 4.120 0.068 0.000 0.300 207 V C 0.044 176.260 176.094 0.204 0.000 1.044 207 V CA -0.438 61.940 62.300 0.131 0.000 1.095 207 V CB -0.020 31.844 31.823 0.070 0.000 0.952 207 V HN 0.847 nan 8.190 nan 0.000 0.485 208 W N 7.392 128.722 121.300 0.050 0.000 2.419 208 W HA 0.367 5.056 4.660 0.048 0.000 0.312 208 W C 0.013 176.561 176.519 0.048 0.000 1.323 208 W CA -0.679 56.697 57.345 0.052 0.000 1.293 208 W CB -0.095 29.401 29.460 0.060 0.000 1.324 208 W HN 0.617 nan 8.180 nan 0.000 0.512 209 N N 5.344 124.026 118.700 -0.031 0.000 2.629 209 N HA 0.073 4.854 4.740 0.068 0.000 0.277 209 N C -1.220 174.253 175.510 -0.062 0.000 1.188 209 N CA -0.161 52.761 53.050 -0.214 0.000 0.835 209 N CB 0.902 39.332 38.487 -0.094 0.000 1.420 209 N HN 0.373 nan 8.380 nan 0.000 0.542 210 D N 2.031 122.373 120.400 -0.096 0.000 2.559 210 D HA 0.315 4.996 4.640 0.068 0.000 0.234 210 D C 1.044 177.344 176.300 0.000 0.000 1.226 210 D CA 0.383 54.413 54.000 0.050 0.000 0.830 210 D CB 0.194 41.113 40.800 0.199 0.000 1.028 210 D HN 0.887 nan 8.370 nan 0.000 0.492 211 G N 1.680 110.450 108.800 -0.051 0.000 2.796 211 G HA2 -0.250 3.751 3.960 0.068 0.000 0.226 211 G HA3 -0.250 3.751 3.960 0.068 0.000 0.226 211 G C -1.886 172.988 174.900 -0.044 0.000 1.381 211 G CA -0.736 44.342 45.100 -0.037 0.000 0.867 211 G HN 0.016 nan 8.290 nan 0.000 0.552 212 P HA -0.024 nan 4.420 nan 0.000 0.216 212 P C 1.222 178.519 177.300 -0.005 0.000 1.150 212 P CA 1.858 64.947 63.100 -0.018 0.000 0.843 212 P CB -0.002 31.694 31.700 -0.007 0.000 0.787 213 D N -1.477 118.928 120.400 0.008 0.000 2.194 213 D HA -0.020 4.661 4.640 0.068 0.000 0.204 213 D C 2.065 178.394 176.300 0.047 0.000 0.964 213 D CA 1.453 55.468 54.000 0.025 0.000 0.846 213 D CB -0.895 39.920 40.800 0.025 0.000 0.962 213 D HN 0.206 nan 8.370 nan 0.000 0.490 214 G N -0.915 107.918 108.800 0.056 0.000 3.020 214 G HA2 0.429 4.430 3.960 0.068 0.000 0.217 214 G HA3 0.429 4.430 3.960 0.068 0.000 0.217 214 G C 0.757 175.763 174.900 0.176 0.000 1.144 214 G CA 0.347 45.523 45.100 0.127 0.000 0.760 214 G HN 0.552 nan 8.290 nan 0.000 0.548 215 G N -1.188 107.608 108.800 -0.008 0.000 2.746 215 G HA2 0.302 4.303 3.960 0.068 0.000 0.685 215 G HA3 0.302 4.303 3.960 0.068 0.000 0.685 215 G C -0.500 173.876 174.900 -0.872 0.000 1.350 215 G CA 0.041 45.008 45.100 -0.222 0.000 0.837 215 G HN 1.241 nan 8.290 nan 0.000 0.564 216 S N -1.559 113.386 115.700 -1.259 0.000 2.547 216 S HA 0.721 5.232 4.470 0.068 0.000 0.270 216 S C 0.068 174.091 174.600 -0.962 0.000 1.150 216 S CA 0.854 58.219 58.200 -1.391 0.000 0.850 216 S CB 1.749 64.600 63.200 -0.581 0.000 1.118 216 S HN 2.002 nan 8.310 nan 0.000 0.461 217 T N 2.104 116.378 114.554 -0.467 0.000 2.940 217 T HA 0.460 4.851 4.350 0.068 0.000 0.309 217 T C 0.824 175.532 174.700 0.014 0.000 1.056 217 T CA 0.584 62.706 62.100 0.037 0.000 1.137 217 T CB -0.205 68.793 68.868 0.216 0.000 0.976 217 T HN 0.861 nan 8.240 nan 0.000 0.547 218 G N 1.387 110.243 108.800 0.093 0.000 2.572 218 G HA2 0.591 4.592 3.960 0.068 0.000 0.261 218 G HA3 0.591 4.592 3.960 0.068 0.000 0.261 218 G C 0.110 175.069 174.900 0.098 0.000 1.197 218 G CA -0.108 45.057 45.100 0.108 0.000 0.870 218 G HN 1.164 nan 8.290 nan 0.000 0.548 219 G N -1.696 107.166 108.800 0.104 0.000 2.402 219 G HA2 0.704 4.705 3.960 0.068 0.000 0.301 219 G HA3 0.704 4.705 3.960 0.068 0.000 0.301 219 G C -0.297 174.601 174.900 -0.003 0.000 1.615 219 G CA 0.400 45.525 45.100 0.042 0.000 0.889 219 G HN 2.054 nan 8.290 nan 0.000 0.647 220 G N -1.670 107.049 108.800 -0.136 0.000 2.455 220 G HA2 0.573 4.574 3.960 0.068 0.000 0.223 220 G HA3 0.573 4.574 3.960 0.068 0.000 0.223 220 G C -1.755 173.020 174.900 -0.209 0.000 1.226 220 G CA 0.433 45.276 45.100 -0.428 0.000 0.948 220 G HN 1.662 nan 8.290 nan 0.000 0.478 221 V N 0.984 120.830 119.914 -0.114 0.000 2.483 221 V HA 0.657 4.818 4.120 0.068 0.000 0.297 221 V C 0.670 176.808 176.094 0.073 0.000 1.027 221 V CA -0.277 62.019 62.300 -0.006 0.000 0.855 221 V CB 1.222 33.039 31.823 -0.010 0.000 0.995 221 V HN 1.042 nan 8.190 nan 0.000 0.424 222 S N 3.701 119.456 115.700 0.092 0.000 2.568 222 S HA 0.196 4.707 4.470 0.068 0.000 0.282 222 S C 0.929 175.578 174.600 0.081 0.000 1.338 222 S CA -0.049 58.232 58.200 0.134 0.000 1.045 222 S CB 0.432 63.761 63.200 0.215 0.000 0.873 222 S HN 0.797 nan 8.310 nan 0.000 0.516 223 R N 3.231 123.772 120.500 0.068 0.000 2.397 223 R HA 0.269 4.650 4.340 0.068 0.000 0.241 223 R C 0.589 176.862 176.300 -0.044 0.000 0.914 223 R CA 0.006 56.121 56.100 0.024 0.000 1.071 223 R CB 0.024 30.352 30.300 0.047 0.000 1.116 223 R HN 0.637 nan 8.270 nan 0.000 0.524 224 I N -0.347 120.162 120.570 -0.101 0.000 3.194 224 I HA 0.167 4.378 4.170 0.068 0.000 0.271 224 I C 0.134 175.986 176.117 -0.441 0.000 1.150 224 I CA 0.556 61.653 61.300 -0.338 0.000 1.440 224 I CB -0.300 37.351 38.000 -0.582 0.000 1.276 224 I HN -0.110 nan 8.210 nan 0.000 0.457 225 F N 2.741 122.689 119.950 -0.003 0.000 2.415 225 F HA 0.417 4.985 4.527 0.067 0.000 0.348 225 F C -2.084 173.677 175.800 -0.066 0.000 1.119 225 F CA -2.266 55.721 58.000 -0.021 0.000 1.069 225 F CB 0.513 39.514 39.000 0.002 0.000 1.124 225 F HN -0.188 nan 8.300 nan 0.000 0.472 226 P HA -0.009 nan 4.420 nan 0.000 0.271 226 P C -0.648 176.587 177.300 -0.109 0.000 1.233 226 P CA -0.431 62.653 63.100 -0.027 0.000 0.789 226 P CB 0.601 32.278 31.700 -0.039 0.000 0.951 227 L N 4.186 125.303 121.223 -0.177 0.000 2.562 227 L HA 0.197 4.578 4.340 0.068 0.000 0.271 227 L C -2.232 174.382 176.870 -0.426 0.000 1.167 227 L CA -1.281 53.373 54.840 -0.309 0.000 0.917 227 L CB -0.798 41.093 42.059 -0.280 0.000 1.187 227 L HN 0.278 nan 8.230 nan 0.000 0.482 228 P HA 0.134 nan 4.420 nan 0.000 0.269 228 P C 0.535 177.320 177.300 -0.859 0.000 1.209 228 P CA 0.036 62.572 63.100 -0.939 0.000 0.776 228 P CB 0.723 31.319 31.700 -1.839 0.000 0.876 229 S N 2.295 117.645 115.700 -0.585 0.000 2.374 229 S HA -0.183 4.328 4.470 0.068 0.000 0.227 229 S C 1.573 175.984 174.600 -0.314 0.000 1.037 229 S CA 1.020 59.020 58.200 -0.333 0.000 1.024 229 S CB -1.281 61.836 63.200 -0.140 0.000 0.861 229 S HN 0.701 nan 8.310 nan 0.000 0.456 230 W N 1.110 122.292 121.300 -0.196 0.000 2.825 230 W HA 0.243 4.928 4.660 0.041 0.000 0.243 230 W C 1.559 177.854 176.519 -0.374 0.000 1.293 230 W CA 0.487 57.697 57.345 -0.225 0.000 1.403 230 W CB -0.626 28.706 29.460 -0.215 0.000 1.134 230 W HN 0.446 nan 8.180 nan 0.000 0.666 231 Q N 0.879 120.253 119.800 -0.709 0.000 2.217 231 Q HA 0.015 4.396 4.340 0.068 0.000 0.217 231 Q C 1.409 177.105 176.000 -0.507 0.000 0.844 231 Q CA -0.018 55.322 55.803 -0.772 0.000 0.957 231 Q CB 0.235 28.242 28.738 -1.218 0.000 1.127 231 Q HN 0.299 nan 8.270 nan 0.000 0.503 232 E N 0.047 120.025 120.200 -0.370 0.000 2.409 232 E HA -0.115 4.276 4.350 0.068 0.000 0.198 232 E C 0.950 177.447 176.600 -0.172 0.000 1.024 232 E CA 0.561 56.805 56.400 -0.261 0.000 0.861 232 E CB 0.258 29.836 29.700 -0.203 0.000 0.788 232 E HN 0.195 nan 8.360 nan 0.000 0.521 233 R N -0.305 120.120 120.500 -0.125 0.000 2.432 233 R HA 0.224 4.605 4.340 0.068 0.000 0.260 233 R C 1.392 177.672 176.300 -0.033 0.000 0.935 233 R CA 0.130 56.197 56.100 -0.056 0.000 1.080 233 R CB 0.661 30.955 30.300 -0.010 0.000 1.155 233 R HN -0.014 nan 8.270 nan 0.000 0.531 234 A N 0.854 123.615 122.820 -0.097 0.000 2.218 234 A HA 0.026 4.387 4.320 0.068 0.000 0.209 234 A C 0.198 177.749 177.584 -0.054 0.000 1.168 234 A CA 0.134 52.130 52.037 -0.068 0.000 0.804 234 A CB -0.303 18.535 19.000 -0.271 0.000 0.834 234 A HN 0.542 nan 8.150 nan 0.000 0.482 235 N N -1.043 117.599 118.700 -0.097 0.000 2.756 235 N HA -0.125 4.656 4.740 0.068 0.000 0.248 235 N C -0.621 174.872 175.510 -0.028 0.000 1.062 235 N CA 0.211 53.239 53.050 -0.036 0.000 0.696 235 N CB -1.415 37.098 38.487 0.043 0.000 0.946 235 N HN 0.200 nan 8.380 nan 0.000 0.548 236 V N 1.269 121.047 119.914 -0.227 0.000 2.585 236 V HA 0.185 4.346 4.120 0.068 0.000 0.296 236 V C -0.640 175.419 176.094 -0.058 0.000 1.035 236 V CA -0.567 61.580 62.300 -0.255 0.000 1.084 236 V CB 0.320 31.819 31.823 -0.540 0.000 0.953 236 V HN 0.196 nan 8.190 nan 0.000 0.483 237 P HA 0.410 nan 4.420 nan 0.000 0.277 237 P C -2.697 174.628 177.300 0.041 0.000 1.271 237 P CA -1.614 61.524 63.100 0.063 0.000 0.795 237 P CB 0.373 32.152 31.700 0.131 0.000 1.101 238 P HA 0.056 nan 4.420 nan 0.000 0.276 238 P C 0.153 177.512 177.300 0.099 0.000 1.252 238 P CA -0.175 62.950 63.100 0.042 0.000 0.802 238 P CB 0.462 32.179 31.700 0.029 0.000 1.035 239 S N 0.172 115.929 115.700 0.095 0.000 2.566 239 S HA 0.156 4.667 4.470 0.068 0.000 0.280 239 S C 1.498 176.188 174.600 0.149 0.000 1.343 239 S CA 0.150 58.448 58.200 0.164 0.000 1.036 239 S CB -0.227 63.048 63.200 0.125 0.000 0.866 239 S HN 0.510 nan 8.310 nan 0.000 0.526 240 A N 4.156 127.065 122.820 0.149 0.000 2.169 240 A HA 0.164 4.525 4.320 0.068 0.000 0.212 240 A C 0.762 178.388 177.584 0.071 0.000 1.153 240 A CA 0.118 52.118 52.037 -0.061 0.000 0.756 240 A CB -0.693 17.939 19.000 -0.613 0.000 0.813 240 A HN 0.897 nan 8.150 nan 0.000 0.471 241 N N 1.367 120.158 118.700 0.152 0.000 2.513 241 N HA 0.274 5.055 4.740 0.068 0.000 0.268 241 N C -2.760 172.795 175.510 0.075 0.000 1.180 241 N CA -1.278 51.855 53.050 0.138 0.000 0.948 241 N CB 0.391 38.940 38.487 0.104 0.000 1.083 241 N HN 0.050 nan 8.380 nan 0.000 0.455 242 P HA -0.061 nan 4.420 nan 0.000 0.261 242 P C 0.784 178.102 177.300 0.029 0.000 1.173 242 P CA 0.938 64.059 63.100 0.035 0.000 0.760 242 P CB 0.425 32.140 31.700 0.025 0.000 0.783 243 G N 1.914 110.728 108.800 0.024 0.000 2.218 243 G HA2 0.018 4.019 3.960 0.068 0.000 0.216 243 G HA3 0.018 4.019 3.960 0.068 0.000 0.216 243 G C 0.585 175.498 174.900 0.021 0.000 0.994 243 G CA 0.205 45.316 45.100 0.019 0.000 0.637 243 G HN 0.876 nan 8.290 nan 0.000 0.505 244 A N -0.972 121.866 122.820 0.030 0.000 5.813 244 A HA 0.483 4.844 4.320 0.068 0.000 0.291 244 A C 1.701 179.302 177.584 0.029 0.000 1.970 244 A CA 2.508 54.565 52.037 0.033 0.000 0.717 244 A CB -1.465 17.548 19.000 0.022 0.000 1.222 244 A HN 3.171 nan 8.150 nan 0.000 0.377 245 G N -3.173 105.638 108.800 0.019 0.000 2.653 245 G HA2 0.525 4.526 3.960 0.068 0.000 0.656 245 G HA3 0.525 4.526 3.960 0.068 0.000 0.656 245 G C -0.380 174.519 174.900 -0.000 0.000 1.419 245 G CA 0.779 45.883 45.100 0.008 0.000 0.862 245 G HN 2.324 nan 8.290 nan 0.000 0.639 246 S N -0.102 115.585 115.700 -0.021 0.000 2.586 246 S HA 0.929 5.440 4.470 0.068 0.000 0.274 246 S C 0.749 175.319 174.600 -0.049 0.000 1.281 246 S CA 1.000 59.173 58.200 -0.045 0.000 1.035 246 S CB 1.194 64.356 63.200 -0.064 0.000 0.962 246 S HN 2.261 nan 8.310 nan 0.000 0.512 247 G N 2.729 111.486 108.800 -0.072 0.000 2.523 247 G HA2 0.348 4.349 3.960 0.068 0.000 0.291 247 G HA3 0.348 4.349 3.960 0.068 0.000 0.291 247 G C -1.410 173.426 174.900 -0.106 0.000 1.450 247 G CA -0.941 44.124 45.100 -0.059 0.000 0.790 247 G HN 0.688 nan 8.290 nan 0.000 0.496 248 R N 0.300 120.756 120.500 -0.073 0.000 2.502 248 R HA 0.279 4.660 4.340 0.068 0.000 0.292 248 R C 0.560 176.815 176.300 -0.076 0.000 0.998 248 R CA 0.489 56.508 56.100 -0.135 0.000 1.056 248 R CB 0.067 30.342 30.300 -0.040 0.000 0.939 248 R HN 0.746 nan 8.270 nan 0.000 0.411 249 G N 2.770 111.467 108.800 -0.171 0.000 2.372 249 G HA2 0.432 4.433 3.960 0.068 0.000 0.283 249 G HA3 0.432 4.433 3.960 0.068 0.000 0.283 249 G C -0.849 174.263 174.900 0.354 0.000 1.177 249 G CA -0.533 44.584 45.100 0.028 0.000 0.842 249 G HN 0.437 nan 8.290 nan 0.000 0.503 250 V N 4.878 125.028 119.914 0.394 0.000 2.604 250 V HA 0.539 4.700 4.120 0.068 0.000 0.305 250 V C -1.842 174.365 176.094 0.189 0.000 1.043 250 V CA -1.357 61.121 62.300 0.296 0.000 0.888 250 V CB 2.418 34.350 31.823 0.181 0.000 0.995 250 V HN 0.715 nan 8.190 nan 0.000 0.429 251 P HA 0.430 nan 4.420 nan 0.000 0.310 251 P C -0.457 177.029 177.300 0.310 0.000 1.309 251 P CA -0.266 62.940 63.100 0.176 0.000 0.769 251 P CB 1.946 33.701 31.700 0.092 0.000 1.327 252 D N -1.532 119.032 120.400 0.274 0.000 2.338 252 D HA 0.094 4.775 4.640 0.068 0.000 0.224 252 D C 0.751 177.084 176.300 0.054 0.000 0.967 252 D CA 1.150 55.347 54.000 0.328 0.000 0.896 252 D CB 0.461 41.435 40.800 0.290 0.000 1.028 252 D HN 0.257 nan 8.370 nan 0.000 0.493 253 V N -2.649 117.290 119.914 0.043 0.000 3.182 253 V HA 0.928 5.089 4.120 0.068 0.000 0.308 253 V C -1.362 174.805 176.094 0.121 0.000 1.240 253 V CA -1.089 61.209 62.300 -0.003 0.000 1.063 253 V CB 1.861 33.663 31.823 -0.033 0.000 1.076 253 V HN 0.071 nan 8.190 nan 0.000 0.446 254 A N -0.561 122.365 122.820 0.177 0.000 2.606 254 A HA 1.060 5.421 4.320 0.068 0.000 0.293 254 A C -0.253 177.517 177.584 0.311 0.000 1.082 254 A CA -0.118 52.056 52.037 0.229 0.000 0.685 254 A CB 1.575 20.645 19.000 0.116 0.000 1.284 254 A HN 2.424 nan 8.150 nan 0.000 0.408 255 G N -0.145 108.802 108.800 0.244 0.000 2.684 255 G HA2 0.478 4.479 3.960 0.068 0.000 0.290 255 G HA3 0.478 4.479 3.960 0.068 0.000 0.290 255 G C -0.933 174.106 174.900 0.231 0.000 1.425 255 G CA -0.772 44.482 45.100 0.257 0.000 0.822 255 G HN 0.984 nan 8.290 nan 0.000 0.482 256 N N -0.290 118.594 118.700 0.307 0.000 2.301 256 N HA 0.308 5.089 4.740 0.068 0.000 0.267 256 N C 0.779 176.342 175.510 0.088 0.000 1.304 256 N CA 1.173 54.295 53.050 0.121 0.000 0.851 256 N CB 1.006 39.462 38.487 -0.052 0.000 1.070 256 N HN 0.809 nan 8.380 nan 0.000 0.483 257 A N 2.800 125.570 122.820 -0.084 0.000 2.591 257 A HA 0.094 4.455 4.320 0.068 0.000 0.204 257 A C 0.101 177.173 177.584 -0.854 0.000 1.410 257 A CA -0.337 51.515 52.037 -0.308 0.000 1.065 257 A CB -0.052 18.794 19.000 -0.257 0.000 1.362 257 A HN 0.651 nan 8.150 nan 0.000 0.566 258 D N 1.358 121.291 120.400 -0.778 0.000 2.412 258 D HA 0.188 4.869 4.640 0.068 0.000 0.257 258 D C -1.680 174.339 176.300 -0.469 0.000 1.217 258 D CA -1.428 52.024 54.000 -0.913 0.000 0.897 258 D CB 1.298 41.919 40.800 -0.299 0.000 1.132 258 D HN 0.028 nan 8.370 nan 0.000 0.493 259 P HA -0.101 nan 4.420 nan 0.000 0.219 259 P C 0.747 177.980 177.300 -0.111 0.000 1.146 259 P CA 1.147 64.145 63.100 -0.169 0.000 0.808 259 P CB 0.195 31.857 31.700 -0.063 0.000 0.779 260 A N -0.858 121.916 122.820 -0.076 0.000 2.216 260 A HA -0.031 4.330 4.320 0.068 0.000 0.214 260 A C 1.321 178.841 177.584 -0.107 0.000 1.160 260 A CA 1.732 53.736 52.037 -0.054 0.000 0.725 260 A CB -1.148 17.857 19.000 0.007 0.000 0.784 260 A HN 0.319 nan 8.150 nan 0.000 0.472 261 T N -3.971 110.495 114.554 -0.147 0.000 3.748 261 T HA 0.495 4.886 4.350 0.068 0.000 0.281 261 T C 0.597 175.161 174.700 -0.227 0.000 0.977 261 T CA 0.199 62.180 62.100 -0.198 0.000 1.056 261 T CB -0.086 68.747 68.868 -0.058 0.000 1.138 261 T HN 0.393 nan 8.240 nan 0.000 0.498 262 G N 0.650 109.311 108.800 -0.232 0.000 2.525 262 G HA2 0.504 4.505 3.960 0.068 0.000 0.276 262 G HA3 0.504 4.505 3.960 0.068 0.000 0.276 262 G C -1.010 173.723 174.900 -0.278 0.000 1.388 262 G CA -0.800 44.167 45.100 -0.222 0.000 1.050 262 G HN 0.486 nan 8.290 nan 0.000 0.520 263 Y N -0.324 119.951 120.300 -0.043 0.000 2.330 263 Y HA 0.302 4.893 4.550 0.068 0.000 0.336 263 Y C 0.704 176.597 175.900 -0.011 0.000 1.036 263 Y CA -0.577 57.520 58.100 -0.005 0.000 1.125 263 Y CB 1.458 39.906 38.460 -0.020 0.000 1.194 263 Y HN 0.380 nan 8.280 nan 0.000 0.469 264 E N 4.454 124.743 120.200 0.150 0.000 2.223 264 E HA 0.402 4.793 4.350 0.068 0.000 0.282 264 E C -1.205 175.513 176.600 0.197 0.000 1.046 264 E CA -0.158 56.314 56.400 0.119 0.000 0.857 264 E CB 0.625 30.378 29.700 0.090 0.000 1.055 264 E HN 0.586 nan 8.360 nan 0.000 0.409 265 V N 0.947 120.909 119.914 0.080 0.000 3.181 265 V HA 0.569 4.730 4.120 0.068 0.000 0.308 265 V C -0.657 175.365 176.094 -0.120 0.000 1.214 265 V CA -1.059 61.171 62.300 -0.117 0.000 1.053 265 V CB 1.949 33.626 31.823 -0.244 0.000 1.069 265 V HN 0.292 nan 8.190 nan 0.000 0.441 266 V N 2.420 122.159 119.914 -0.291 0.000 2.326 266 V HA 0.558 4.719 4.120 0.068 0.000 0.281 266 V C -0.781 175.213 176.094 -0.166 0.000 1.015 266 V CA -0.063 62.154 62.300 -0.137 0.000 0.823 266 V CB 0.923 32.719 31.823 -0.046 0.000 1.009 266 V HN 0.695 nan 8.190 nan 0.000 0.436 267 I N 4.141 124.652 120.570 -0.098 0.000 2.355 267 I HA 0.510 4.721 4.170 0.068 0.000 0.288 267 I C 0.206 176.300 176.117 -0.037 0.000 0.999 267 I CA -0.165 61.091 61.300 -0.073 0.000 1.163 267 I CB 1.323 39.286 38.000 -0.061 0.000 1.316 267 I HN 0.514 nan 8.210 nan 0.000 0.454 268 D N 5.591 125.977 120.400 -0.023 0.000 2.689 268 D HA -0.198 4.483 4.640 0.068 0.000 0.237 268 D C 1.293 177.587 176.300 -0.010 0.000 1.148 268 D CA 1.655 55.650 54.000 -0.009 0.000 0.656 268 D CB -1.009 39.787 40.800 -0.005 0.000 1.050 268 D HN 1.144 nan 8.370 nan 0.000 0.426 269 G N -0.222 108.570 108.800 -0.013 0.000 2.205 269 G HA2 -0.371 3.630 3.960 0.068 0.000 0.261 269 G HA3 -0.371 3.630 3.960 0.068 0.000 0.261 269 G C 0.141 175.037 174.900 -0.007 0.000 0.980 269 G CA 0.562 45.658 45.100 -0.007 0.000 0.632 269 G HN 0.630 nan 8.290 nan 0.000 0.533 270 E N 1.121 121.313 120.200 -0.013 0.000 2.156 270 E HA 0.525 4.916 4.350 0.068 0.000 0.279 270 E C -0.354 176.238 176.600 -0.013 0.000 0.965 270 E CA -0.340 56.054 56.400 -0.011 0.000 0.789 270 E CB 0.643 30.336 29.700 -0.013 0.000 1.098 270 E HN 0.081 nan 8.360 nan 0.000 0.397 271 T N 3.517 118.071 114.554 -0.001 0.000 2.761 271 T HA 0.268 4.659 4.350 0.068 0.000 0.296 271 T C -0.178 174.521 174.700 -0.001 0.000 0.934 271 T CA 0.013 62.119 62.100 0.009 0.000 1.091 271 T CB 1.225 70.106 68.868 0.023 0.000 0.896 271 T HN 0.496 nan 8.240 nan 0.000 0.515 272 T N 1.862 116.413 114.554 -0.005 0.000 2.645 272 T HA 0.598 4.989 4.350 0.068 0.000 0.300 272 T C -1.613 173.082 174.700 -0.008 0.000 1.210 272 T CA -0.494 61.599 62.100 -0.011 0.000 1.034 272 T CB 1.224 70.081 68.868 -0.019 0.000 1.537 272 T HN 0.273 nan 8.240 nan 0.000 0.492 273 V N 2.756 122.662 119.914 -0.015 0.000 2.487 273 V HA 0.658 4.819 4.120 0.068 0.000 0.298 273 V C -0.780 175.308 176.094 -0.010 0.000 1.028 273 V CA -0.734 61.558 62.300 -0.012 0.000 0.860 273 V CB 1.466 33.265 31.823 -0.039 0.000 0.991 273 V HN 0.637 nan 8.190 nan 0.000 0.427 274 I N 2.937 123.516 120.570 0.014 0.000 2.730 274 I HA 0.822 5.033 4.170 0.068 0.000 0.298 274 I C 0.556 176.698 176.117 0.042 0.000 1.089 274 I CA -0.063 61.238 61.300 0.002 0.000 1.041 274 I CB 2.046 40.030 38.000 -0.026 0.000 1.235 274 I HN 0.747 nan 8.210 nan 0.000 0.423 275 G N 1.854 110.636 108.800 -0.029 0.000 3.195 275 G HA2 0.766 4.767 3.960 0.068 0.000 0.217 275 G HA3 0.766 4.767 3.960 0.068 0.000 0.217 275 G C -0.270 174.533 174.900 -0.161 0.000 1.166 275 G CA -0.388 44.665 45.100 -0.079 0.000 0.812 275 G HN 1.160 nan 8.290 nan 0.000 0.617 276 G N -2.187 106.383 108.800 -0.383 0.000 2.699 276 G HA2 0.243 4.244 3.960 0.068 0.000 0.686 276 G HA3 0.243 4.244 3.960 0.068 0.000 0.686 276 G C 0.870 175.705 174.900 -0.108 0.000 1.301 276 G CA 0.583 45.540 45.100 -0.239 0.000 0.816 276 G HN 1.835 nan 8.290 nan 0.000 0.595 277 T N -1.649 112.956 114.554 0.084 0.000 3.051 277 T HA 0.013 4.404 4.350 0.068 0.000 0.269 277 T C 2.583 177.286 174.700 0.004 0.000 1.127 277 T CA 2.099 64.250 62.100 0.084 0.000 1.107 277 T CB -0.080 68.897 68.868 0.182 0.000 0.898 277 T HN 1.932 nan 8.240 nan 0.000 0.517 278 S N 1.580 117.265 115.700 -0.026 0.000 2.419 278 S HA 0.001 4.512 4.470 0.068 0.000 0.235 278 S C 2.277 176.801 174.600 -0.125 0.000 1.019 278 S CA 1.003 59.160 58.200 -0.071 0.000 0.982 278 S CB -0.715 62.418 63.200 -0.112 0.000 0.789 278 S HN 0.747 nan 8.310 nan 0.000 0.490 279 A N 0.392 123.099 122.820 -0.188 0.000 2.072 279 A HA 0.241 4.602 4.320 0.068 0.000 0.216 279 A C 2.190 179.574 177.584 -0.334 0.000 1.156 279 A CA 0.988 52.812 52.037 -0.355 0.000 0.701 279 A CB -0.467 18.156 19.000 -0.628 0.000 0.816 279 A HN 0.475 nan 8.150 nan 0.000 0.458 280 V N -0.122 119.655 119.914 -0.229 0.000 2.453 280 V HA -0.175 3.986 4.120 0.068 0.000 0.247 280 V C 2.976 178.889 176.094 -0.303 0.000 1.048 280 V CA 1.648 63.754 62.300 -0.323 0.000 1.049 280 V CB -1.193 30.508 31.823 -0.203 0.000 0.672 280 V HN 0.556 nan 8.190 nan 0.000 0.457 281 A N 1.354 124.109 122.820 -0.108 0.000 1.877 281 A HA -0.093 4.268 4.320 0.068 0.000 0.216 281 A C 0.810 178.393 177.584 -0.002 0.000 1.186 281 A CA 2.044 54.077 52.037 -0.006 0.000 0.620 281 A CB -1.850 17.169 19.000 0.031 0.000 0.822 281 A HN 0.574 nan 8.150 nan 0.000 0.443 282 P HA -0.109 nan 4.420 nan 0.000 0.219 282 P C 1.683 178.991 177.300 0.014 0.000 1.150 282 P CA 0.971 64.065 63.100 -0.010 0.000 0.814 282 P CB -0.148 31.526 31.700 -0.043 0.000 0.787 283 L N -0.556 120.622 121.223 -0.076 0.000 1.989 283 L HA -0.107 4.274 4.340 0.068 0.000 0.211 283 L C 2.196 179.231 176.870 0.276 0.000 1.071 283 L CA 2.140 56.984 54.840 0.006 0.000 0.749 283 L CB -1.492 40.430 42.059 -0.229 0.000 0.890 283 L HN -0.226 nan 8.230 nan 0.000 0.431 284 F N -0.087 119.964 119.950 0.167 0.000 2.558 284 F HA 0.175 4.733 4.527 0.051 0.000 0.298 284 F C 2.456 178.272 175.800 0.027 0.000 1.119 284 F CA 0.296 58.349 58.000 0.088 0.000 1.451 284 F CB -1.655 37.371 39.000 0.043 0.000 1.091 284 F HN 0.211 nan 8.300 nan 0.000 0.563 285 A N 0.205 123.149 122.820 0.206 0.000 1.930 285 A HA 0.014 4.375 4.320 0.068 0.000 0.217 285 A C 2.496 180.144 177.584 0.106 0.000 1.175 285 A CA 1.583 53.692 52.037 0.119 0.000 0.627 285 A CB -1.063 17.989 19.000 0.087 0.000 0.815 285 A HN 0.251 nan 8.150 nan 0.000 0.443 286 A N -0.399 122.516 122.820 0.159 0.000 1.902 286 A HA -0.013 4.348 4.320 0.068 0.000 0.217 286 A C 2.109 179.764 177.584 0.118 0.000 1.181 286 A CA 1.687 53.828 52.037 0.173 0.000 0.623 286 A CB -0.601 18.563 19.000 0.273 0.000 0.818 286 A HN 0.694 nan 8.150 nan 0.000 0.443 287 L N 0.096 121.340 121.223 0.036 0.000 2.012 287 L HA -0.117 4.264 4.340 0.068 0.000 0.210 287 L C 2.342 179.093 176.870 -0.198 0.000 1.073 287 L CA 2.063 56.683 54.840 -0.367 0.000 0.748 287 L CB -0.669 40.990 42.059 -0.666 0.000 0.891 287 L HN 0.145 nan 8.230 nan 0.000 0.431 288 V N 0.189 120.046 119.914 -0.095 0.000 2.407 288 V HA -0.269 3.892 4.120 0.068 0.000 0.248 288 V C 2.818 178.886 176.094 -0.045 0.000 1.055 288 V CA 1.499 63.755 62.300 -0.073 0.000 1.049 288 V CB -1.401 30.404 31.823 -0.031 0.000 0.662 288 V HN 0.627 nan 8.190 nan 0.000 0.455 289 A N 0.006 122.818 122.820 -0.013 0.000 1.933 289 A HA -0.209 4.152 4.320 0.068 0.000 0.218 289 A C 2.401 179.979 177.584 -0.011 0.000 1.175 289 A CA 1.678 53.715 52.037 -0.000 0.000 0.628 289 A CB -0.431 18.583 19.000 0.023 0.000 0.814 289 A HN 0.514 nan 8.150 nan 0.000 0.444 290 R N -1.023 119.465 120.500 -0.019 0.000 2.066 290 R HA -0.071 4.310 4.340 0.068 0.000 0.232 290 R C 1.904 178.178 176.300 -0.044 0.000 1.131 290 R CA 1.417 57.504 56.100 -0.021 0.000 0.955 290 R CB -0.533 29.758 30.300 -0.017 0.000 0.851 290 R HN 0.456 nan 8.270 nan 0.000 0.432 291 I N 1.770 122.295 120.570 -0.075 0.000 2.163 291 I HA -0.277 3.934 4.170 0.068 0.000 0.243 291 I C 1.810 177.895 176.117 -0.054 0.000 1.085 291 I CA 1.448 62.701 61.300 -0.079 0.000 1.347 291 I CB -0.658 37.277 38.000 -0.109 0.000 1.044 291 I HN 0.094 nan 8.210 nan 0.000 0.408 292 N N 0.164 118.838 118.700 -0.043 0.000 2.104 292 N HA -0.245 4.536 4.740 0.068 0.000 0.190 292 N C 1.841 177.338 175.510 -0.021 0.000 1.024 292 N CA 1.129 54.161 53.050 -0.029 0.000 0.853 292 N CB -0.448 38.028 38.487 -0.019 0.000 1.008 292 N HN 0.515 nan 8.380 nan 0.000 0.424 293 Q N 0.538 120.328 119.800 -0.018 0.000 2.061 293 Q HA -0.195 4.186 4.340 0.068 0.000 0.204 293 Q C 1.789 177.780 176.000 -0.015 0.000 0.984 293 Q CA 1.638 57.433 55.803 -0.012 0.000 0.846 293 Q CB 0.022 28.755 28.738 -0.008 0.000 0.902 293 Q HN 0.063 nan 8.270 nan 0.000 0.421 294 K N 0.533 120.921 120.400 -0.021 0.000 2.025 294 K HA -0.084 4.277 4.320 0.068 0.000 0.207 294 K C 1.975 178.561 176.600 -0.024 0.000 1.049 294 K CA 1.328 57.601 56.287 -0.023 0.000 0.933 294 K CB -0.403 32.079 32.500 -0.030 0.000 0.714 294 K HN 0.292 nan 8.250 nan 0.000 0.438 295 L N -1.047 120.159 121.223 -0.028 0.000 2.201 295 L HA 0.029 4.410 4.340 0.068 0.000 0.212 295 L C 1.621 178.479 176.870 -0.020 0.000 1.105 295 L CA 0.976 55.800 54.840 -0.027 0.000 0.775 295 L CB -0.533 41.506 42.059 -0.033 0.000 0.913 295 L HN 0.632 nan 8.230 nan 0.000 0.440 296 G N 0.600 109.390 108.800 -0.017 0.000 2.205 296 G HA2 -0.313 3.688 3.960 0.068 0.000 0.261 296 G HA3 -0.313 3.688 3.960 0.068 0.000 0.261 296 G C 0.164 175.058 174.900 -0.010 0.000 0.980 296 G CA 0.727 45.820 45.100 -0.012 0.000 0.632 296 G HN 0.498 nan 8.290 nan 0.000 0.533 297 K N -0.113 120.279 120.400 -0.013 0.000 2.498 297 K HA 0.729 5.090 4.320 0.068 0.000 0.254 297 K C -2.994 173.598 176.600 -0.014 0.000 0.933 297 K CA -2.263 54.018 56.287 -0.011 0.000 0.806 297 K CB 2.203 34.696 32.500 -0.011 0.000 1.301 297 K HN 0.051 nan 8.250 nan 0.000 0.432 298 P HA -0.046 nan 4.420 nan 0.000 0.271 298 P C 0.902 178.193 177.300 -0.014 0.000 1.216 298 P CA -0.572 62.521 63.100 -0.011 0.000 0.771 298 P CB 1.092 32.789 31.700 -0.005 0.000 0.864 299 V N 0.271 120.171 119.914 -0.022 0.000 2.871 299 V HA 0.109 4.270 4.120 0.068 0.000 0.256 299 V C 1.455 177.542 176.094 -0.012 0.000 1.082 299 V CA 1.231 63.513 62.300 -0.030 0.000 1.105 299 V CB -1.876 29.915 31.823 -0.053 0.000 0.713 299 V HN 0.874 nan 8.190 nan 0.000 0.473 300 G N 0.163 108.967 108.800 0.006 0.000 2.634 300 G HA2 -0.413 3.588 3.960 0.068 0.000 0.309 300 G HA3 -0.413 3.588 3.960 0.068 0.000 0.309 300 G C 0.064 175.016 174.900 0.086 0.000 1.265 300 G CA 0.711 45.835 45.100 0.040 0.000 0.998 300 G HN 1.000 nan 8.290 nan 0.000 0.551 301 Y N 1.263 121.537 120.300 -0.044 0.000 2.650 301 Y HA 0.384 4.967 4.550 0.056 0.000 0.342 301 Y C 1.670 177.504 175.900 -0.110 0.000 1.110 301 Y CA -0.130 57.934 58.100 -0.060 0.000 1.438 301 Y CB 0.107 38.556 38.460 -0.019 0.000 1.181 301 Y HN 0.391 nan 8.280 nan 0.000 0.526 302 L N 5.298 126.371 121.223 -0.250 0.000 2.515 302 L HA -0.036 4.345 4.340 0.068 0.000 0.223 302 L C 1.780 178.322 176.870 -0.547 0.000 1.079 302 L CA 0.196 54.830 54.840 -0.343 0.000 0.857 302 L CB -0.204 41.745 42.059 -0.183 0.000 1.050 302 L HN 0.739 nan 8.230 nan 0.000 0.476 303 N N 0.916 119.124 118.700 -0.819 0.000 2.049 303 N HA -0.230 4.551 4.740 0.068 0.000 0.198 303 N C -1.029 173.873 175.510 -1.013 0.000 1.030 303 N CA 1.576 54.065 53.050 -0.936 0.000 0.870 303 N CB -1.076 36.592 38.487 -1.364 0.000 1.045 303 N HN 0.229 nan 8.380 nan 0.000 0.434 304 P HA -0.104 nan 4.420 nan 0.000 0.215 304 P C 1.325 178.451 177.300 -0.290 0.000 1.157 304 P CA 1.520 64.163 63.100 -0.763 0.000 0.874 304 P CB -0.090 31.240 31.700 -0.616 0.000 0.790 305 T N -0.220 114.155 114.554 -0.297 0.000 2.708 305 T HA -0.107 4.284 4.350 0.068 0.000 0.266 305 T C 1.763 176.418 174.700 -0.074 0.000 1.037 305 T CA 1.086 63.097 62.100 -0.149 0.000 1.146 305 T CB -1.015 67.760 68.868 -0.156 0.000 0.865 305 T HN 0.044 nan 8.240 nan 0.000 0.435 306 L N -0.395 120.772 121.223 -0.092 0.000 2.043 306 L HA -0.153 4.228 4.340 0.068 0.000 0.212 306 L C 2.255 179.112 176.870 -0.022 0.000 1.075 306 L CA 1.642 56.474 54.840 -0.015 0.000 0.752 306 L CB -0.661 41.360 42.059 -0.064 0.000 0.891 306 L HN 0.315 nan 8.230 nan 0.000 0.432 307 Y N 0.324 120.596 120.300 -0.047 0.000 2.616 307 Y HA -0.167 4.415 4.550 0.053 0.000 0.296 307 Y C 2.163 178.079 175.900 0.027 0.000 1.154 307 Y CA 0.624 58.731 58.100 0.012 0.000 1.325 307 Y CB -0.186 38.333 38.460 0.099 0.000 1.007 307 Y HN 0.432 nan 8.280 nan 0.000 0.542 308 Q N -1.038 118.836 119.800 0.123 0.000 2.217 308 Q HA 0.250 4.631 4.340 0.068 0.000 0.217 308 Q C -0.307 175.724 176.000 0.052 0.000 0.844 308 Q CA 0.161 56.012 55.803 0.080 0.000 0.957 308 Q CB -0.218 28.555 28.738 0.059 0.000 1.127 308 Q HN 0.268 nan 8.270 nan 0.000 0.503 309 L N 2.849 124.109 121.223 0.061 0.000 2.439 309 L HA 0.432 4.813 4.340 0.068 0.000 0.261 309 L C -1.797 175.114 176.870 0.068 0.000 1.153 309 L CA -2.309 52.560 54.840 0.048 0.000 0.808 309 L CB 0.276 42.362 42.059 0.045 0.000 1.126 309 L HN 0.111 nan 8.230 nan 0.000 0.460 310 P HA 0.069 nan 4.420 nan 0.000 0.268 310 P C -2.187 175.159 177.300 0.077 0.000 1.205 310 P CA -1.274 61.849 63.100 0.038 0.000 0.771 310 P CB 0.244 31.948 31.700 0.007 0.000 0.858 311 P HA -0.184 nan 4.420 nan 0.000 0.223 311 P C 0.971 178.339 177.300 0.114 0.000 1.144 311 P CA 1.359 64.540 63.100 0.135 0.000 0.783 311 P CB 0.025 31.769 31.700 0.073 0.000 0.771 312 E N -0.181 120.045 120.200 0.042 0.000 2.338 312 E HA -0.081 4.310 4.350 0.068 0.000 0.197 312 E C 1.701 178.272 176.600 -0.049 0.000 1.007 312 E CA 0.643 57.047 56.400 0.006 0.000 0.849 312 E CB -1.548 28.146 29.700 -0.010 0.000 0.774 312 E HN 0.057 nan 8.360 nan 0.000 0.506 313 V N -0.090 119.751 119.914 -0.121 0.000 2.809 313 V HA -0.027 4.134 4.120 0.068 0.000 0.256 313 V C 0.212 175.936 176.094 -0.617 0.000 1.080 313 V CA 1.007 63.067 62.300 -0.400 0.000 1.102 313 V CB -0.703 30.767 31.823 -0.589 0.000 0.705 313 V HN 0.168 nan 8.190 nan 0.000 0.475 314 F N -1.650 118.259 119.950 -0.069 0.000 2.561 314 F HA 0.493 5.062 4.527 0.071 0.000 0.321 314 F C 0.263 176.062 175.800 -0.002 0.000 1.065 314 F CA -1.072 56.890 58.000 -0.063 0.000 0.934 314 F CB 0.901 39.839 39.000 -0.103 0.000 1.215 314 F HN -0.145 nan 8.300 nan 0.000 0.471 315 H N 2.161 121.311 119.070 0.134 0.000 2.640 315 H HA 0.121 4.717 4.556 0.066 0.000 0.297 315 H C -1.099 174.273 175.328 0.074 0.000 1.073 315 H CA -0.558 55.541 56.048 0.085 0.000 1.305 315 H CB 0.722 30.533 29.762 0.082 0.000 1.404 315 H HN 0.569 nan 8.280 nan 0.000 0.459 316 D N 5.058 125.347 120.400 -0.185 0.000 2.371 316 D HA 0.068 4.749 4.640 0.068 0.000 0.256 316 D C -0.267 175.949 176.300 -0.140 0.000 1.193 316 D CA -0.237 53.685 54.000 -0.131 0.000 0.881 316 D CB 0.336 41.069 40.800 -0.111 0.000 1.143 316 D HN 0.410 nan 8.370 nan 0.000 0.473 317 I N 2.991 123.538 120.570 -0.039 0.000 2.331 317 I HA 0.157 4.368 4.170 0.068 0.000 0.292 317 I C 1.555 177.658 176.117 -0.024 0.000 0.998 317 I CA 0.029 61.335 61.300 0.010 0.000 1.267 317 I CB 1.660 39.691 38.000 0.051 0.000 1.386 317 I HN 0.486 nan 8.210 nan 0.000 0.476 318 T N 0.569 115.117 114.554 -0.010 0.000 3.004 318 T HA 0.289 4.680 4.350 0.068 0.000 0.266 318 T C 0.414 175.116 174.700 0.004 0.000 0.986 318 T CA -0.262 61.831 62.100 -0.013 0.000 0.902 318 T CB 0.046 68.904 68.868 -0.016 0.000 1.118 318 T HN 0.495 nan 8.240 nan 0.000 0.522 319 E N 0.524 120.736 120.200 0.020 0.000 2.187 319 E HA 0.556 4.947 4.350 0.068 0.000 0.268 319 E C -0.035 176.586 176.600 0.034 0.000 0.896 319 E CA -0.236 56.180 56.400 0.028 0.000 0.766 319 E CB 1.342 31.064 29.700 0.037 0.000 1.142 319 E HN 0.598 nan 8.360 nan 0.000 0.408 320 G N 2.845 111.661 108.800 0.027 0.000 2.479 320 G HA2 -0.095 3.906 3.960 0.068 0.000 0.686 320 G HA3 -0.095 3.906 3.960 0.068 0.000 0.686 320 G C -1.314 173.597 174.900 0.018 0.000 1.295 320 G CA -0.438 44.679 45.100 0.029 0.000 0.922 320 G HN 0.826 nan 8.290 nan 0.000 0.582 321 N N -1.528 117.180 118.700 0.014 0.000 2.610 321 N HA 0.628 5.409 4.740 0.068 0.000 0.264 321 N C -0.057 175.453 175.510 -0.000 0.000 1.348 321 N CA -0.334 52.721 53.050 0.009 0.000 0.819 321 N CB 1.350 39.837 38.487 0.001 0.000 1.521 321 N HN 0.801 nan 8.380 nan 0.000 0.497 322 N N -0.787 117.919 118.700 0.011 0.000 2.389 322 N HA 0.110 4.891 4.740 0.068 0.000 0.260 322 N C -1.217 174.297 175.510 0.006 0.000 1.191 322 N CA -0.251 52.792 53.050 -0.012 0.000 0.885 322 N CB -0.003 38.489 38.487 0.007 0.000 1.162 322 N HN 0.624 nan 8.380 nan 0.000 0.512 323 D N 1.284 121.688 120.400 0.006 0.000 2.313 323 D HA 0.170 4.851 4.640 0.068 0.000 0.239 323 D C 0.955 177.259 176.300 0.008 0.000 1.142 323 D CA -0.508 53.513 54.000 0.035 0.000 0.847 323 D CB 0.959 41.775 40.800 0.026 0.000 1.082 323 D HN 0.443 nan 8.370 nan 0.000 0.480 324 I N 0.699 121.275 120.570 0.011 0.000 4.050 324 I HA 0.441 4.652 4.170 0.068 0.000 0.327 324 I C 0.784 176.901 176.117 0.000 0.000 1.473 324 I CA -0.511 60.780 61.300 -0.014 0.000 1.124 324 I CB 0.863 38.833 38.000 -0.050 0.000 1.129 324 I HN 0.217 nan 8.210 nan 0.000 0.428 325 A N 1.641 124.472 122.820 0.018 0.000 2.070 325 A HA 0.346 4.707 4.320 0.068 0.000 0.202 325 A C 0.771 178.356 177.584 0.001 0.000 1.277 325 A CA 0.451 52.489 52.037 0.002 0.000 0.872 325 A CB 0.057 19.045 19.000 -0.019 0.000 0.933 325 A HN 0.652 nan 8.150 nan 0.000 0.475 326 N N -2.372 116.340 118.700 0.019 0.000 3.439 326 N HA 0.249 5.030 4.740 0.068 0.000 0.313 326 N C -0.811 174.711 175.510 0.019 0.000 1.598 326 N CA -0.843 52.217 53.050 0.016 0.000 0.830 326 N CB 0.378 38.876 38.487 0.018 0.000 1.849 326 N HN -0.142 nan 8.380 nan 0.000 0.598 327 R N -0.534 119.974 120.500 0.014 0.000 2.359 327 R HA 0.269 4.650 4.340 0.068 0.000 0.231 327 R C 1.106 177.409 176.300 0.005 0.000 0.913 327 R CA 0.150 56.255 56.100 0.008 0.000 1.075 327 R CB -0.609 29.694 30.300 0.005 0.000 1.087 327 R HN 0.677 nan 8.270 nan 0.000 0.515 328 A N 1.126 123.953 122.820 0.012 0.000 2.206 328 A HA -0.011 4.350 4.320 0.068 0.000 0.211 328 A C 0.574 178.134 177.584 -0.040 0.000 1.158 328 A CA 0.011 52.044 52.037 -0.006 0.000 0.761 328 A CB -0.176 18.833 19.000 0.014 0.000 0.801 328 A HN 0.327 nan 8.150 nan 0.000 0.473 329 R N -1.384 119.096 120.500 -0.033 0.000 3.336 329 R HA -0.133 4.248 4.340 0.068 0.000 0.260 329 R C -0.911 175.316 176.300 -0.121 0.000 1.032 329 R CA 0.591 56.660 56.100 -0.051 0.000 0.693 329 R CB -1.814 28.467 30.300 -0.032 0.000 1.134 329 R HN 0.345 nan 8.270 nan 0.000 0.433 330 I N 1.579 122.018 120.570 -0.217 0.000 2.330 330 I HA 0.262 4.473 4.170 0.068 0.000 0.289 330 I C 0.460 176.316 176.117 -0.435 0.000 1.001 330 I CA -0.527 60.432 61.300 -0.568 0.000 1.193 330 I CB 0.772 38.159 38.000 -1.023 0.000 1.345 330 I HN 0.006 nan 8.210 nan 0.000 0.461 331 Y N 4.287 124.497 120.300 -0.150 0.000 2.488 331 Y HA 0.468 5.066 4.550 0.079 0.000 0.325 331 Y C 0.590 176.441 175.900 -0.082 0.000 1.204 331 Y CA -0.525 57.496 58.100 -0.132 0.000 1.229 331 Y CB 1.216 39.610 38.460 -0.110 0.000 1.274 331 Y HN 0.456 nan 8.280 nan 0.000 0.493 332 Q N 0.900 120.757 119.800 0.096 0.000 2.306 332 Q HA 0.758 5.139 4.340 0.068 0.000 0.265 332 Q C -1.060 174.952 176.000 0.020 0.000 1.022 332 Q CA -0.933 54.892 55.803 0.038 0.000 0.853 332 Q CB 1.711 30.458 28.738 0.016 0.000 1.327 332 Q HN 0.833 nan 8.270 nan 0.000 0.449 333 A N 1.311 124.129 122.820 -0.004 0.000 2.287 333 A HA 0.860 5.221 4.320 0.068 0.000 0.273 333 A C 0.062 177.636 177.584 -0.016 0.000 1.091 333 A CA 0.506 52.524 52.037 -0.033 0.000 0.817 333 A CB 0.758 19.741 19.000 -0.028 0.000 1.069 333 A HN 0.836 nan 8.150 nan 0.000 0.492 334 G N -0.656 108.129 108.800 -0.026 0.000 2.489 334 G HA2 0.600 4.601 3.960 0.068 0.000 0.305 334 G HA3 0.600 4.601 3.960 0.068 0.000 0.305 334 G C -3.352 171.540 174.900 -0.012 0.000 1.311 334 G CA -0.612 44.483 45.100 -0.007 0.000 0.813 334 G HN 0.604 nan 8.290 nan 0.000 0.480 335 P HA 0.415 nan 4.420 nan 0.000 0.268 335 P C 0.877 178.186 177.300 0.016 0.000 1.205 335 P CA 1.685 64.785 63.100 -0.001 0.000 0.771 335 P CB 0.962 32.665 31.700 0.006 0.000 0.858 336 G N 2.559 111.364 108.800 0.008 0.000 2.642 336 G HA2 -0.244 3.757 3.960 0.068 0.000 0.231 336 G HA3 -0.244 3.757 3.960 0.068 0.000 0.231 336 G C -1.025 173.910 174.900 0.058 0.000 1.338 336 G CA -0.286 44.839 45.100 0.042 0.000 0.883 336 G HN 0.653 nan 8.290 nan 0.000 0.570 337 W N 2.301 123.567 121.300 -0.058 0.000 2.193 337 W HA 0.466 5.148 4.660 0.036 0.000 0.338 337 W C 0.561 177.063 176.519 -0.028 0.000 1.310 337 W CA 1.021 58.333 57.345 -0.054 0.000 1.243 337 W CB 0.403 29.860 29.460 -0.006 0.000 1.165 337 W HN 0.955 nan 8.180 nan 0.000 0.566 338 D N 3.606 123.541 120.400 -0.775 0.000 2.570 338 D HA 0.367 5.048 4.640 0.068 0.000 0.244 338 D C -2.621 172.876 176.300 -1.338 0.000 1.178 338 D CA -1.953 51.656 54.000 -0.652 0.000 0.881 338 D CB 1.775 42.412 40.800 -0.273 0.000 1.453 338 D HN 0.040 nan 8.370 nan 0.000 0.447 339 P HA 0.213 nan 4.420 nan 0.000 0.258 339 P C -0.048 177.064 177.300 -0.314 0.000 1.403 339 P CA 0.122 62.907 63.100 -0.524 0.000 0.826 339 P CB -0.063 31.351 31.700 -0.478 0.000 1.414 340 C N -2.620 116.495 119.300 -0.309 0.000 2.553 340 C HA 0.128 4.629 4.460 0.068 0.000 0.447 340 C C 1.874 176.780 174.990 -0.139 0.000 1.351 340 C CA 1.078 60.013 59.018 -0.138 0.000 2.354 340 C CB -0.527 27.172 27.740 -0.069 0.000 2.905 340 C HN 0.285 nan 8.230 nan 0.000 0.554 341 T N -2.548 111.852 114.554 -0.256 0.000 3.087 341 T HA 0.481 4.872 4.350 0.068 0.000 0.283 341 T C 1.089 175.592 174.700 -0.328 0.000 0.956 341 T CA 1.129 63.115 62.100 -0.191 0.000 0.894 341 T CB 0.227 69.035 68.868 -0.100 0.000 1.160 341 T HN 0.884 nan 8.240 nan 0.000 0.532 342 G N 2.840 111.223 108.800 -0.695 0.000 2.611 342 G HA2 -0.316 3.685 3.960 0.068 0.000 0.301 342 G HA3 -0.316 3.685 3.960 0.068 0.000 0.301 342 G C 0.639 175.149 174.900 -0.650 0.000 1.233 342 G CA 0.319 44.862 45.100 -0.927 0.000 0.993 342 G HN 0.540 nan 8.290 nan 0.000 0.553 343 L N 2.526 123.503 121.223 -0.410 0.000 2.551 343 L HA 0.400 4.781 4.340 0.068 0.000 0.228 343 L C 1.834 178.454 176.870 -0.418 0.000 1.153 343 L CA 1.006 55.515 54.840 -0.552 0.000 0.851 343 L CB -1.230 40.088 42.059 -1.235 0.000 0.959 343 L HN 1.910 nan 8.230 nan 0.000 0.451 344 G N -0.240 108.414 108.800 -0.243 0.000 2.447 344 G HA2 -0.192 3.809 3.960 0.068 0.000 0.220 344 G HA3 -0.192 3.809 3.960 0.068 0.000 0.220 344 G C -0.388 174.537 174.900 0.041 0.000 1.261 344 G CA -0.321 44.750 45.100 -0.049 0.000 1.000 344 G HN 0.243 nan 8.290 nan 0.000 0.515 345 S N 1.458 117.212 115.700 0.089 0.000 2.537 345 S HA 0.736 5.247 4.470 0.068 0.000 0.275 345 S C -2.050 172.513 174.600 -0.062 0.000 1.272 345 S CA -0.597 57.556 58.200 -0.078 0.000 1.050 345 S CB 2.126 65.136 63.200 -0.316 0.000 0.961 345 S HN 0.766 nan 8.310 nan 0.000 0.496 346 P HA 0.275 nan 4.420 nan 0.000 0.275 346 P C -0.747 176.401 177.300 -0.252 0.000 1.228 346 P CA -0.566 62.334 63.100 -0.333 0.000 0.786 346 P CB 0.490 31.866 31.700 -0.541 0.000 0.927 347 I N 2.779 123.191 120.570 -0.263 0.000 2.310 347 I HA 0.122 4.333 4.170 0.068 0.000 0.287 347 I C 1.982 178.006 176.117 -0.155 0.000 1.073 347 I CA -0.119 61.116 61.300 -0.109 0.000 1.216 347 I CB -0.267 37.675 38.000 -0.096 0.000 1.415 347 I HN 0.535 nan 8.210 nan 0.000 0.480 348 G N 5.892 114.648 108.800 -0.073 0.000 2.649 348 G HA2 -0.318 3.683 3.960 0.068 0.000 0.220 348 G HA3 -0.318 3.683 3.960 0.068 0.000 0.220 348 G C 1.430 176.249 174.900 -0.135 0.000 1.189 348 G CA 0.872 45.881 45.100 -0.151 0.000 0.777 348 G HN 0.550 nan 8.290 nan 0.000 0.602 349 I N 0.653 121.187 120.570 -0.060 0.000 2.394 349 I HA -0.002 4.209 4.170 0.068 0.000 0.251 349 I C 2.774 178.837 176.117 -0.091 0.000 1.136 349 I CA 0.922 62.187 61.300 -0.059 0.000 1.425 349 I CB -0.215 37.773 38.000 -0.020 0.000 1.079 349 I HN 0.098 nan 8.210 nan 0.000 0.425 350 R N -0.631 119.800 120.500 -0.114 0.000 2.115 350 R HA -0.085 4.296 4.340 0.068 0.000 0.226 350 R C 2.115 178.303 176.300 -0.187 0.000 1.100 350 R CA 1.256 57.274 56.100 -0.136 0.000 0.980 350 R CB -0.534 29.678 30.300 -0.146 0.000 0.875 350 R HN 0.303 nan 8.270 nan 0.000 0.445 351 L N 1.062 122.136 121.223 -0.248 0.000 2.027 351 L HA -0.118 4.263 4.340 0.068 0.000 0.206 351 L C 2.036 178.789 176.870 -0.196 0.000 1.074 351 L CA 1.459 56.130 54.840 -0.282 0.000 0.745 351 L CB -0.558 41.287 42.059 -0.357 0.000 0.898 351 L HN 0.105 nan 8.230 nan 0.000 0.433 352 L N -0.395 120.728 121.223 -0.167 0.000 2.017 352 L HA -0.231 4.150 4.340 0.068 0.000 0.208 352 L C 2.448 179.259 176.870 -0.099 0.000 1.073 352 L CA 1.839 56.604 54.840 -0.125 0.000 0.745 352 L CB -0.848 41.148 42.059 -0.105 0.000 0.894 352 L HN 0.455 nan 8.230 nan 0.000 0.432 353 Q N -0.416 119.329 119.800 -0.093 0.000 2.096 353 Q HA -0.173 4.208 4.340 0.068 0.000 0.204 353 Q C 2.216 178.171 176.000 -0.075 0.000 0.982 353 Q CA 1.732 57.492 55.803 -0.073 0.000 0.850 353 Q CB -0.458 28.241 28.738 -0.065 0.000 0.901 353 Q HN 0.701 nan 8.270 nan 0.000 0.422 354 A N 0.508 123.271 122.820 -0.094 0.000 2.067 354 A HA -0.075 4.287 4.320 0.068 0.000 0.219 354 A C 1.842 179.378 177.584 -0.080 0.000 1.158 354 A CA 0.874 52.858 52.037 -0.088 0.000 0.661 354 A CB -0.277 18.657 19.000 -0.111 0.000 0.801 354 A HN 0.282 nan 8.150 nan 0.000 0.452 355 L N -0.546 120.624 121.223 -0.089 0.000 2.567 355 L HA 0.212 4.593 4.340 0.068 0.000 0.225 355 L C 0.122 176.955 176.870 -0.062 0.000 1.119 355 L CA -0.291 54.502 54.840 -0.079 0.000 0.871 355 L CB -0.156 41.846 42.059 -0.094 0.000 1.036 355 L HN 0.243 nan 8.230 nan 0.000 0.459 356 L N 2.263 123.452 121.223 -0.057 0.000 2.410 356 L HA 0.167 4.548 4.340 0.068 0.000 0.273 356 L C -1.244 175.604 176.870 -0.037 0.000 1.152 356 L CA -1.380 53.433 54.840 -0.044 0.000 0.855 356 L CB 0.172 42.206 42.059 -0.041 0.000 1.129 356 L HN 0.019 nan 8.230 nan 0.000 0.463 357 P HA 0.000 nan 4.420 nan 0.000 0.216 357 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 357 P CB 0.000 31.687 31.700 -0.022 0.000 0.726