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 2v6c_1_A DATA FIRST_RESID 8 DATA SEQUENCE EEQTIAEDLV VTKYKMGGDI ANRVLRSLVE ASSSGVSVLS LCEKGDAMIM DATA SEQUENCE EETGKIFKKE KEMKKGIAFP TSISVNNCVC HFSPLKSDQD YILKEGDLVK DATA SEQUENCE IDLGVHVDGF IANVAHTFVI GVAQGTQVTG RKADVIKAAH LCAEAALRLV DATA SEQUENCE KPGNQNTQVT EAWNKVAHSF NCTPIEGMLS HQLKQHVIDG EKTIIQNPTD DATA SEQUENCE QQKKDHEKAE FEVHEVYAVD VLVSSGEGKA KDAGQRTTIY KRDPSKQYGL DATA SEQUENCE KMKTSRAFFS EVERRFDAMP FALRAFEDEK KARMGVVECA KHELLQPFNV DATA SEQUENCE LYEREGEFVA QFKFTVLLMP NGPMRITSGP FEPDLYKSEM EVQDAELKAL DATA SEQUENCE LQS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.624 176.600 0.040 0.000 1.382 8 E CA 0.000 56.419 56.400 0.031 0.000 0.976 8 E CB 0.000 29.719 29.700 0.032 0.000 0.812 9 E N 0.803 121.033 120.200 0.049 0.000 2.388 9 E HA 0.189 4.432 4.350 -0.179 0.000 0.289 9 E C -1.929 174.723 176.600 0.086 0.000 0.944 9 E CA -0.185 56.255 56.400 0.066 0.000 0.792 9 E CB 1.595 31.334 29.700 0.064 0.000 1.239 9 E HN 0.276 nan 8.360 nan 0.000 0.412 10 Q N 2.650 122.530 119.800 0.133 0.000 2.294 10 Q HA 0.358 4.591 4.340 -0.179 0.000 0.257 10 Q C -0.256 175.871 176.000 0.211 0.000 0.955 10 Q CA -0.249 55.656 55.803 0.170 0.000 0.936 10 Q CB 1.569 30.470 28.738 0.272 0.000 1.188 10 Q HN 0.673 nan 8.270 nan 0.000 0.420 11 T N -2.005 112.611 114.554 0.103 0.000 2.905 11 T HA 0.472 4.714 4.350 -0.179 0.000 0.283 11 T C 0.989 175.696 174.700 0.012 0.000 1.031 11 T CA -0.961 61.196 62.100 0.095 0.000 1.002 11 T CB 0.553 69.445 68.868 0.041 0.000 1.200 11 T HN 0.628 nan 8.240 nan 0.000 0.560 12 I N -1.027 119.561 120.570 0.030 0.000 3.456 12 I HA 0.298 4.361 4.170 -0.179 0.000 0.291 12 I C 2.015 178.063 176.117 -0.115 0.000 1.307 12 I CA 0.165 61.463 61.300 -0.002 0.000 1.333 12 I CB -0.838 37.189 38.000 0.046 0.000 1.032 12 I HN 0.639 nan 8.210 nan 0.000 0.506 13 A N 1.023 123.654 122.820 -0.315 0.000 2.066 13 A HA 0.037 4.250 4.320 -0.179 0.000 0.218 13 A C 0.937 178.401 177.584 -0.199 0.000 1.157 13 A CA 0.569 52.292 52.037 -0.523 0.000 0.670 13 A CB -0.307 18.325 19.000 -0.612 0.000 0.804 13 A HN 0.622 nan 8.150 nan 0.000 0.453 14 E N 0.436 120.560 120.200 -0.125 0.000 2.156 14 E HA 0.194 4.437 4.350 -0.179 0.000 0.279 14 E C -0.408 176.156 176.600 -0.060 0.000 0.965 14 E CA -0.616 55.740 56.400 -0.073 0.000 0.789 14 E CB 1.096 30.762 29.700 -0.058 0.000 1.098 14 E HN 0.220 nan 8.360 nan 0.000 0.397 15 D N 2.146 122.525 120.400 -0.034 0.000 2.133 15 D HA -0.192 4.340 4.640 -0.179 0.000 0.195 15 D C 1.741 178.025 176.300 -0.027 0.000 0.997 15 D CA 1.133 55.121 54.000 -0.019 0.000 0.840 15 D CB 0.178 40.975 40.800 -0.004 0.000 0.947 15 D HN 0.318 nan 8.370 nan 0.000 0.452 16 L N 0.943 122.147 121.223 -0.031 0.000 2.046 16 L HA -0.153 4.080 4.340 -0.179 0.000 0.208 16 L C 2.349 179.143 176.870 -0.126 0.000 1.077 16 L CA 1.242 56.065 54.840 -0.029 0.000 0.747 16 L CB -0.428 41.628 42.059 -0.005 0.000 0.896 16 L HN -0.148 nan 8.230 nan 0.000 0.432 17 V N -1.180 118.600 119.914 -0.222 0.000 2.392 17 V HA -0.282 3.731 4.120 -0.179 0.000 0.249 17 V C 2.474 178.371 176.094 -0.328 0.000 1.059 17 V CA 1.624 63.607 62.300 -0.528 0.000 1.051 17 V CB -0.498 31.046 31.823 -0.466 0.000 0.658 17 V HN 0.365 nan 8.190 nan 0.000 0.455 18 V N 0.785 120.642 119.914 -0.094 0.000 2.358 18 V HA -0.240 3.773 4.120 -0.179 0.000 0.246 18 V C 2.817 178.941 176.094 0.050 0.000 1.047 18 V CA 2.429 64.749 62.300 0.033 0.000 1.035 18 V CB -1.208 30.629 31.823 0.023 0.000 0.658 18 V HN 0.828 nan 8.190 nan 0.000 0.452 19 T N -1.657 112.909 114.554 0.019 0.000 2.881 19 T HA -0.222 4.021 4.350 -0.179 0.000 0.270 19 T C 1.785 176.540 174.700 0.092 0.000 1.068 19 T CA 1.472 63.610 62.100 0.064 0.000 1.131 19 T CB -0.321 68.595 68.868 0.079 0.000 0.871 19 T HN 0.469 nan 8.240 nan 0.000 0.479 20 K N -0.312 120.088 120.400 -0.001 0.000 2.103 20 K HA 0.034 4.247 4.320 -0.179 0.000 0.204 20 K C 2.061 178.653 176.600 -0.014 0.000 1.052 20 K CA 1.285 57.547 56.287 -0.041 0.000 0.945 20 K CB -0.283 32.059 32.500 -0.264 0.000 0.722 20 K HN 0.448 nan 8.250 nan 0.000 0.443 21 Y N 1.387 121.668 120.300 -0.031 0.000 2.163 21 Y HA -0.164 4.282 4.550 -0.174 0.000 0.288 21 Y C 2.179 178.113 175.900 0.058 0.000 1.136 21 Y CA 1.224 59.348 58.100 0.040 0.000 1.147 21 Y CB 0.144 38.612 38.460 0.013 0.000 0.987 21 Y HN -0.056 nan 8.280 nan 0.000 0.509 22 K N -0.334 120.191 120.400 0.209 0.000 2.097 22 K HA -0.194 4.019 4.320 -0.179 0.000 0.206 22 K C 1.959 178.630 176.600 0.120 0.000 1.049 22 K CA 1.656 58.026 56.287 0.139 0.000 0.933 22 K CB -0.200 32.358 32.500 0.095 0.000 0.717 22 K HN 0.380 nan 8.250 nan 0.000 0.442 23 M N -0.330 119.345 119.600 0.125 0.000 2.200 23 M HA -0.061 4.312 4.480 -0.179 0.000 0.265 23 M C 2.350 178.719 176.300 0.114 0.000 1.066 23 M CA 1.546 56.917 55.300 0.117 0.000 1.127 23 M CB -0.378 32.319 32.600 0.161 0.000 1.379 23 M HN 0.297 nan 8.290 nan 0.000 0.420 24 G N 0.059 108.935 108.800 0.126 0.000 2.418 24 G HA2 -0.132 3.721 3.960 -0.179 0.000 0.217 24 G HA3 -0.132 3.721 3.960 -0.179 0.000 0.217 24 G C 1.522 176.500 174.900 0.131 0.000 1.158 24 G CA 0.943 46.116 45.100 0.121 0.000 0.771 24 G HN 0.548 nan 8.290 nan 0.000 0.545 25 G N 0.411 109.301 108.800 0.151 0.000 2.422 25 G HA2 -0.232 3.620 3.960 -0.179 0.000 0.218 25 G HA3 -0.232 3.620 3.960 -0.179 0.000 0.218 25 G C 1.515 176.476 174.900 0.101 0.000 1.146 25 G CA 1.295 46.477 45.100 0.137 0.000 0.769 25 G HN 0.425 nan 8.290 nan 0.000 0.547 26 D N 0.723 121.175 120.400 0.088 0.000 2.117 26 D HA -0.091 4.442 4.640 -0.179 0.000 0.197 26 D C 2.558 178.894 176.300 0.060 0.000 0.987 26 D CA 0.694 54.732 54.000 0.064 0.000 0.829 26 D CB -0.091 40.742 40.800 0.056 0.000 0.961 26 D HN 0.377 nan 8.370 nan 0.000 0.460 27 I N 1.068 121.678 120.570 0.068 0.000 2.252 27 I HA -0.224 3.839 4.170 -0.179 0.000 0.245 27 I C 2.708 178.865 176.117 0.067 0.000 1.102 27 I CA 1.031 62.368 61.300 0.061 0.000 1.385 27 I CB -0.235 37.803 38.000 0.063 0.000 1.064 27 I HN -0.020 nan 8.210 nan 0.000 0.414 28 A N 0.834 123.704 122.820 0.084 0.000 1.930 28 A HA -0.179 4.034 4.320 -0.179 0.000 0.217 28 A C 2.038 179.668 177.584 0.078 0.000 1.175 28 A CA 1.647 53.739 52.037 0.092 0.000 0.627 28 A CB -0.557 18.512 19.000 0.116 0.000 0.815 28 A HN 0.396 nan 8.150 nan 0.000 0.443 29 N N -0.196 118.544 118.700 0.068 0.000 2.188 29 N HA -0.085 4.547 4.740 -0.179 0.000 0.184 29 N C 1.828 177.354 175.510 0.026 0.000 1.018 29 N CA 1.070 54.148 53.050 0.046 0.000 0.858 29 N CB -0.360 38.152 38.487 0.041 0.000 0.989 29 N HN 0.517 nan 8.380 nan 0.000 0.426 30 R N 0.258 120.776 120.500 0.031 0.000 2.073 30 R HA 0.059 4.292 4.340 -0.179 0.000 0.229 30 R C 2.096 178.410 176.300 0.023 0.000 1.120 30 R CA 0.634 56.746 56.100 0.020 0.000 0.967 30 R CB -0.316 29.998 30.300 0.022 0.000 0.862 30 R HN 0.017 nan 8.270 nan 0.000 0.436 31 V N 1.652 121.588 119.914 0.038 0.000 2.343 31 V HA -0.231 3.781 4.120 -0.179 0.000 0.247 31 V C 2.242 178.363 176.094 0.046 0.000 1.051 31 V CA 1.436 63.764 62.300 0.045 0.000 1.036 31 V CB -0.444 31.415 31.823 0.060 0.000 0.654 31 V HN 0.233 nan 8.190 nan 0.000 0.451 32 L N 0.447 121.699 121.223 0.048 0.000 2.012 32 L HA -0.164 4.068 4.340 -0.179 0.000 0.210 32 L C 2.667 179.533 176.870 -0.006 0.000 1.073 32 L CA 1.956 56.823 54.840 0.045 0.000 0.748 32 L CB -0.684 41.403 42.059 0.046 0.000 0.891 32 L HN 0.194 nan 8.230 nan 0.000 0.431 33 R N -0.827 119.653 120.500 -0.034 0.000 2.096 33 R HA -0.103 4.130 4.340 -0.179 0.000 0.235 33 R C 2.213 178.485 176.300 -0.048 0.000 1.127 33 R CA 1.528 57.587 56.100 -0.069 0.000 0.968 33 R CB -0.882 29.384 30.300 -0.055 0.000 0.861 33 R HN 0.433 nan 8.270 nan 0.000 0.440 34 S N 1.433 117.126 115.700 -0.012 0.000 2.382 34 S HA -0.030 4.333 4.470 -0.179 0.000 0.228 34 S C 2.088 176.698 174.600 0.016 0.000 1.027 34 S CA 0.899 59.101 58.200 0.003 0.000 0.991 34 S CB -0.137 63.074 63.200 0.019 0.000 0.823 34 S HN 0.224 nan 8.310 nan 0.000 0.469 35 L N 0.885 122.128 121.223 0.034 0.000 2.109 35 L HA -0.037 4.196 4.340 -0.179 0.000 0.207 35 L C 2.310 179.218 176.870 0.063 0.000 1.086 35 L CA 0.704 55.588 54.840 0.073 0.000 0.760 35 L CB -0.679 41.447 42.059 0.112 0.000 0.910 35 L HN 0.204 nan 8.230 nan 0.000 0.437 36 V N 0.969 120.857 119.914 -0.042 0.000 2.261 36 V HA -0.275 3.738 4.120 -0.179 0.000 0.246 36 V C 2.381 178.376 176.094 -0.166 0.000 1.047 36 V CA 2.214 64.355 62.300 -0.266 0.000 1.015 36 V CB -0.644 30.881 31.823 -0.495 0.000 0.642 36 V HN 0.643 nan 8.190 nan 0.000 0.446 37 E N 1.024 121.166 120.200 -0.098 0.000 2.478 37 E HA 0.005 4.247 4.350 -0.179 0.000 0.198 37 E C 1.607 178.215 176.600 0.013 0.000 1.046 37 E CA 0.967 57.341 56.400 -0.043 0.000 0.870 37 E CB -0.140 29.536 29.700 -0.040 0.000 0.818 37 E HN 0.541 nan 8.360 nan 0.000 0.527 38 A N 0.922 123.765 122.820 0.039 0.000 2.348 38 A HA 0.189 4.402 4.320 -0.179 0.000 0.224 38 A C 0.625 178.271 177.584 0.104 0.000 1.227 38 A CA -0.406 51.669 52.037 0.064 0.000 0.885 38 A CB 0.422 19.460 19.000 0.064 0.000 0.933 38 A HN 0.085 nan 8.150 nan 0.000 0.506 39 S N 0.992 116.779 115.700 0.144 0.000 2.422 39 S HA 0.615 4.978 4.470 -0.179 0.000 0.298 39 S C -0.180 174.535 174.600 0.192 0.000 1.118 39 S CA -0.281 58.051 58.200 0.219 0.000 1.083 39 S CB 0.918 64.368 63.200 0.416 0.000 0.971 39 S HN 0.355 nan 8.310 nan 0.000 0.478 40 S N 1.500 117.287 115.700 0.144 0.000 2.607 40 S HA 0.517 4.880 4.470 -0.179 0.000 0.273 40 S C -0.355 174.300 174.600 0.092 0.000 1.148 40 S CA -1.106 57.161 58.200 0.111 0.000 0.833 40 S CB 1.607 64.854 63.200 0.079 0.000 1.130 40 S HN 0.738 nan 8.310 nan 0.000 0.470 41 S N 0.363 116.106 115.700 0.071 0.000 2.568 41 S HA 0.483 4.846 4.470 -0.179 0.000 0.282 41 S C 1.301 175.922 174.600 0.035 0.000 1.338 41 S CA 0.218 58.447 58.200 0.049 0.000 1.045 41 S CB 0.167 63.389 63.200 0.036 0.000 0.873 41 S HN 2.059 nan 8.310 nan 0.000 0.516 42 G N 0.490 109.299 108.800 0.015 0.000 2.176 42 G HA2 -0.224 3.628 3.960 -0.179 0.000 0.253 42 G HA3 -0.224 3.628 3.960 -0.179 0.000 0.253 42 G C -0.022 174.891 174.900 0.022 0.000 0.979 42 G CA -0.045 45.059 45.100 0.007 0.000 0.641 42 G HN 1.066 nan 8.290 nan 0.000 0.530 43 V N 1.277 121.218 119.914 0.045 0.000 2.481 43 V HA 0.670 4.683 4.120 -0.179 0.000 0.286 43 V C 1.087 177.228 176.094 0.079 0.000 1.042 43 V CA 0.170 62.509 62.300 0.065 0.000 0.928 43 V CB 1.690 33.565 31.823 0.087 0.000 0.986 43 V HN 0.568 nan 8.190 nan 0.000 0.462 44 S N 3.286 119.034 115.700 0.080 0.000 2.533 44 S HA 0.130 4.493 4.470 -0.179 0.000 0.282 44 S C 0.990 175.677 174.600 0.146 0.000 1.304 44 S CA -0.483 57.778 58.200 0.102 0.000 1.063 44 S CB 1.172 64.423 63.200 0.084 0.000 0.881 44 S HN 0.480 nan 8.310 nan 0.000 0.493 45 V N 6.085 126.125 119.914 0.210 0.000 2.548 45 V HA -0.088 3.925 4.120 -0.179 0.000 0.249 45 V C 2.193 178.403 176.094 0.193 0.000 1.055 45 V CA 1.629 64.081 62.300 0.254 0.000 1.065 45 V CB -0.715 31.355 31.823 0.413 0.000 0.681 45 V HN 0.873 nan 8.190 nan 0.000 0.462 46 L N 1.183 122.502 121.223 0.159 0.000 2.046 46 L HA -0.155 4.078 4.340 -0.179 0.000 0.208 46 L C 2.689 179.609 176.870 0.082 0.000 1.077 46 L CA 2.631 57.527 54.840 0.094 0.000 0.747 46 L CB -0.757 41.348 42.059 0.077 0.000 0.896 46 L HN 0.479 nan 8.230 nan 0.000 0.432 47 S N -0.950 114.803 115.700 0.088 0.000 2.402 47 S HA -0.167 4.196 4.470 -0.179 0.000 0.229 47 S C 2.040 176.689 174.600 0.081 0.000 1.021 47 S CA 1.447 59.692 58.200 0.075 0.000 0.974 47 S CB -1.016 62.226 63.200 0.071 0.000 0.800 47 S HN 0.522 nan 8.310 nan 0.000 0.484 48 L N 0.600 121.885 121.223 0.102 0.000 2.109 48 L HA -0.045 4.187 4.340 -0.179 0.000 0.207 48 L C 2.793 179.723 176.870 0.100 0.000 1.086 48 L CA 0.815 55.720 54.840 0.108 0.000 0.760 48 L CB -0.778 41.365 42.059 0.139 0.000 0.910 48 L HN 0.441 nan 8.230 nan 0.000 0.437 49 C N -0.083 119.275 119.300 0.096 0.000 2.440 49 C HA -0.115 4.238 4.460 -0.179 0.000 0.278 49 C C 2.646 177.672 174.990 0.059 0.000 1.295 49 C CA 0.545 59.608 59.018 0.076 0.000 1.738 49 C CB -0.655 27.117 27.740 0.053 0.000 1.987 49 C HN 0.508 nan 8.230 nan 0.000 0.492 50 E N 0.826 121.059 120.200 0.056 0.000 2.047 50 E HA -0.232 4.011 4.350 -0.179 0.000 0.191 50 E C 2.179 178.809 176.600 0.051 0.000 0.987 50 E CA 0.944 57.373 56.400 0.049 0.000 0.799 50 E CB -0.282 29.447 29.700 0.047 0.000 0.752 50 E HN 0.599 nan 8.360 nan 0.000 0.449 51 K N 0.717 121.150 120.400 0.056 0.000 2.063 51 K HA -0.148 4.065 4.320 -0.179 0.000 0.208 51 K C 2.184 178.817 176.600 0.056 0.000 1.048 51 K CA 1.462 57.781 56.287 0.054 0.000 0.928 51 K CB -0.272 32.263 32.500 0.058 0.000 0.713 51 K HN 0.143 nan 8.250 nan 0.000 0.442 52 G N 1.060 109.900 108.800 0.066 0.000 2.433 52 G HA2 -0.261 3.592 3.960 -0.179 0.000 0.216 52 G HA3 -0.261 3.592 3.960 -0.179 0.000 0.216 52 G C 1.033 175.970 174.900 0.063 0.000 1.186 52 G CA 1.135 46.278 45.100 0.071 0.000 0.779 52 G HN 0.328 nan 8.290 nan 0.000 0.543 53 D N 0.938 121.372 120.400 0.057 0.000 2.149 53 D HA -0.030 4.503 4.640 -0.179 0.000 0.198 53 D C 2.767 179.095 176.300 0.047 0.000 0.990 53 D CA 1.204 55.234 54.000 0.051 0.000 0.839 53 D CB -0.392 40.433 40.800 0.041 0.000 0.948 53 D HN 0.315 nan 8.370 nan 0.000 0.460 54 A N 0.361 123.207 122.820 0.043 0.000 1.898 54 A HA -0.107 4.106 4.320 -0.179 0.000 0.216 54 A C 2.257 179.861 177.584 0.034 0.000 1.181 54 A CA 1.032 53.091 52.037 0.035 0.000 0.620 54 A CB -0.448 18.572 19.000 0.033 0.000 0.819 54 A HN 0.129 nan 8.150 nan 0.000 0.442 55 M N -0.729 118.894 119.600 0.039 0.000 2.117 55 M HA -0.091 4.282 4.480 -0.179 0.000 0.262 55 M C 2.101 178.423 176.300 0.037 0.000 1.065 55 M CA 1.451 56.772 55.300 0.036 0.000 1.114 55 M CB -0.502 32.122 32.600 0.040 0.000 1.361 55 M HN 0.409 nan 8.290 nan 0.000 0.408 56 I N -0.328 120.269 120.570 0.045 0.000 2.127 56 I HA -0.341 3.722 4.170 -0.179 0.000 0.241 56 I C 2.507 178.644 176.117 0.032 0.000 1.075 56 I CA 1.246 62.574 61.300 0.046 0.000 1.334 56 I CB -0.289 37.748 38.000 0.061 0.000 1.040 56 I HN 0.290 nan 8.210 nan 0.000 0.405 57 M N 0.365 119.983 119.600 0.031 0.000 2.149 57 M HA -0.235 4.138 4.480 -0.179 0.000 0.261 57 M C 2.136 178.443 176.300 0.012 0.000 1.064 57 M CA 1.740 57.050 55.300 0.018 0.000 1.102 57 M CB -0.565 32.047 32.600 0.021 0.000 1.369 57 M HN 0.217 nan 8.290 nan 0.000 0.408 58 E N -0.792 119.418 120.200 0.017 0.000 2.076 58 E HA -0.166 4.077 4.350 -0.179 0.000 0.190 58 E C 1.710 178.320 176.600 0.015 0.000 0.979 58 E CA 0.884 57.293 56.400 0.014 0.000 0.807 58 E CB 0.078 29.788 29.700 0.015 0.000 0.761 58 E HN 0.363 nan 8.360 nan 0.000 0.454 59 E N 0.166 120.378 120.200 0.021 0.000 2.110 59 E HA -0.146 4.097 4.350 -0.179 0.000 0.193 59 E C 2.084 178.700 176.600 0.026 0.000 0.988 59 E CA 1.315 57.729 56.400 0.024 0.000 0.804 59 E CB -0.556 29.162 29.700 0.030 0.000 0.745 59 E HN 0.225 nan 8.360 nan 0.000 0.458 60 T N -0.171 114.395 114.554 0.021 0.000 2.915 60 T HA -0.058 4.184 4.350 -0.179 0.000 0.269 60 T C 1.648 176.361 174.700 0.022 0.000 1.071 60 T CA 1.328 63.438 62.100 0.015 0.000 1.132 60 T CB -0.245 68.610 68.868 -0.021 0.000 0.878 60 T HN 0.299 nan 8.240 nan 0.000 0.479 61 G N 0.248 109.057 108.800 0.015 0.000 2.744 61 G HA2 -0.002 3.851 3.960 -0.179 0.000 0.211 61 G HA3 -0.002 3.851 3.960 -0.179 0.000 0.211 61 G C 1.441 176.353 174.900 0.020 0.000 1.143 61 G CA 0.069 45.178 45.100 0.015 0.000 0.788 61 G HN 0.467 nan 8.290 nan 0.000 0.534 62 K N 0.006 120.419 120.400 0.021 0.000 2.404 62 K HA 0.271 4.484 4.320 -0.179 0.000 0.194 62 K C 0.496 177.099 176.600 0.006 0.000 1.023 62 K CA -0.015 56.278 56.287 0.010 0.000 1.094 62 K CB 0.256 32.759 32.500 0.004 0.000 0.841 62 K HN 0.541 nan 8.250 nan 0.000 0.523 63 I N -3.486 117.111 120.570 0.044 0.000 2.785 63 I HA 0.376 4.439 4.170 -0.179 0.000 0.302 63 I C -0.654 175.566 176.117 0.171 0.000 1.069 63 I CA -1.190 60.135 61.300 0.041 0.000 1.045 63 I CB 0.986 39.056 38.000 0.116 0.000 1.236 63 I HN -0.011 nan 8.210 nan 0.000 0.429 64 F N 2.195 122.139 119.950 -0.010 0.000 3.027 64 F HA -0.214 4.212 4.527 -0.168 0.000 0.276 64 F C 1.346 177.140 175.800 -0.010 0.000 0.967 64 F CA 0.657 58.653 58.000 -0.008 0.000 0.929 64 F CB -1.323 37.674 39.000 -0.006 0.000 0.873 64 F HN 0.637 nan 8.300 nan 0.000 0.787 65 K N -0.016 120.433 120.400 0.081 0.000 2.097 65 K HA -0.176 4.037 4.320 -0.179 0.000 0.205 65 K C 2.313 178.944 176.600 0.053 0.000 1.050 65 K CA 1.539 57.859 56.287 0.055 0.000 0.938 65 K CB -0.194 32.316 32.500 0.016 0.000 0.718 65 K HN 0.558 nan 8.250 nan 0.000 0.442 66 K N 1.950 122.380 120.400 0.050 0.000 2.442 66 K HA -0.104 4.109 4.320 -0.179 0.000 0.198 66 K C 0.698 177.334 176.600 0.061 0.000 1.044 66 K CA 1.222 57.535 56.287 0.044 0.000 0.948 66 K CB -0.350 32.170 32.500 0.035 0.000 0.762 66 K HN 0.171 nan 8.250 nan 0.000 0.472 67 E N 0.456 120.712 120.200 0.094 0.000 2.042 67 E HA 0.197 4.440 4.350 -0.179 0.000 0.260 67 E C 1.205 177.833 176.600 0.046 0.000 0.975 67 E CA 0.204 56.652 56.400 0.080 0.000 0.799 67 E CB 1.007 30.778 29.700 0.118 0.000 1.131 67 E HN 0.468 nan 8.360 nan 0.000 0.423 68 K N 2.719 123.134 120.400 0.025 0.000 2.148 68 K HA -0.137 4.076 4.320 -0.179 0.000 0.204 68 K C 1.446 178.042 176.600 -0.006 0.000 1.050 68 K CA 1.326 57.617 56.287 0.007 0.000 0.942 68 K CB -0.321 32.179 32.500 0.000 0.000 0.724 68 K HN 0.359 nan 8.250 nan 0.000 0.446 69 E N -0.805 119.391 120.200 -0.006 0.000 2.474 69 E HA 0.201 4.444 4.350 -0.179 0.000 0.195 69 E C 0.461 177.051 176.600 -0.016 0.000 1.039 69 E CA -0.451 55.939 56.400 -0.017 0.000 0.881 69 E CB 0.201 29.890 29.700 -0.018 0.000 0.970 69 E HN 0.525 nan 8.360 nan 0.000 0.486 70 M N 2.356 121.949 119.600 -0.013 0.000 2.217 70 M HA 0.066 4.439 4.480 -0.179 0.000 0.352 70 M C -0.607 175.678 176.300 -0.025 0.000 1.376 70 M CA 0.190 55.475 55.300 -0.026 0.000 1.107 70 M CB 0.336 32.900 32.600 -0.061 0.000 1.723 70 M HN -0.239 nan 8.290 nan 0.000 0.461 71 K N 5.615 126.025 120.400 0.015 0.000 2.322 71 K HA 0.318 4.531 4.320 -0.179 0.000 0.283 71 K C -1.036 175.536 176.600 -0.046 0.000 1.042 71 K CA 0.021 56.340 56.287 0.054 0.000 0.958 71 K CB 0.801 33.422 32.500 0.201 0.000 0.984 71 K HN 0.570 nan 8.250 nan 0.000 0.473 72 K N 0.719 121.007 120.400 -0.187 0.000 2.536 72 K HA 0.670 4.882 4.320 -0.179 0.000 0.269 72 K C -0.373 175.980 176.600 -0.411 0.000 0.965 72 K CA -0.985 55.033 56.287 -0.448 0.000 0.860 72 K CB 2.338 34.715 32.500 -0.206 0.000 1.423 72 K HN 0.750 nan 8.250 nan 0.000 0.438 73 G N 0.695 109.218 108.800 -0.463 0.000 2.247 73 G HA2 0.019 3.872 3.960 -0.179 0.000 0.229 73 G HA3 0.019 3.872 3.960 -0.179 0.000 0.229 73 G C -1.357 173.551 174.900 0.014 0.000 1.345 73 G CA -1.113 43.905 45.100 -0.137 0.000 1.100 73 G HN 0.432 nan 8.290 nan 0.000 0.473 74 I N 2.316 122.976 120.570 0.149 0.000 2.471 74 I HA 0.420 4.483 4.170 -0.179 0.000 0.286 74 I C 1.484 177.779 176.117 0.297 0.000 1.079 74 I CA 0.512 61.926 61.300 0.190 0.000 1.398 74 I CB 1.482 39.560 38.000 0.130 0.000 1.403 74 I HN 0.777 nan 8.210 nan 0.000 0.530 75 A N 6.664 129.649 122.820 0.275 0.000 2.085 75 A HA 0.235 4.448 4.320 -0.179 0.000 0.208 75 A C 0.306 178.003 177.584 0.188 0.000 1.191 75 A CA 0.457 52.629 52.037 0.225 0.000 0.799 75 A CB 0.386 19.523 19.000 0.227 0.000 0.877 75 A HN 0.593 nan 8.150 nan 0.000 0.473 76 F N 1.010 120.962 119.950 0.004 0.000 2.689 76 F HA 0.413 4.830 4.527 -0.182 0.000 0.332 76 F C -2.730 173.040 175.800 -0.050 0.000 1.209 76 F CA -2.358 55.595 58.000 -0.079 0.000 1.028 76 F CB 2.179 41.140 39.000 -0.065 0.000 1.291 76 F HN -0.115 nan 8.300 nan 0.000 0.500 77 P HA 0.002 nan 4.420 nan 0.000 0.265 77 P C -0.335 176.911 177.300 -0.091 0.000 1.187 77 P CA 0.177 63.129 63.100 -0.246 0.000 0.766 77 P CB 0.686 32.172 31.700 -0.358 0.000 0.820 78 T N 2.776 117.346 114.554 0.026 0.000 2.871 78 T HA 0.155 4.398 4.350 -0.179 0.000 0.296 78 T C 0.383 175.136 174.700 0.088 0.000 0.998 78 T CA 0.578 62.739 62.100 0.100 0.000 1.162 78 T CB -0.432 68.492 68.868 0.092 0.000 0.947 78 T HN 0.338 nan 8.240 nan 0.000 0.536 79 S N 3.051 118.850 115.700 0.164 0.000 2.538 79 S HA 0.601 4.964 4.470 -0.179 0.000 0.288 79 S C -0.445 174.265 174.600 0.182 0.000 1.108 79 S CA -0.823 57.478 58.200 0.168 0.000 0.971 79 S CB 1.230 64.580 63.200 0.249 0.000 1.041 79 S HN 0.591 nan 8.310 nan 0.000 0.483 80 I N 2.314 123.012 120.570 0.213 0.000 2.448 80 I HA 0.309 4.372 4.170 -0.179 0.000 0.281 80 I C -0.471 175.730 176.117 0.140 0.000 1.027 80 I CA -0.330 61.074 61.300 0.173 0.000 1.111 80 I CB 1.653 39.767 38.000 0.190 0.000 1.236 80 I HN 0.437 nan 8.210 nan 0.000 0.452 81 S N 5.416 121.105 115.700 -0.018 0.000 2.448 81 S HA 0.485 4.848 4.470 -0.179 0.000 0.320 81 S C -0.028 174.394 174.600 -0.296 0.000 1.071 81 S CA -0.607 57.481 58.200 -0.188 0.000 1.113 81 S CB 1.466 64.555 63.200 -0.186 0.000 0.972 81 S HN 0.278 nan 8.310 nan 0.000 0.465 82 V N 4.876 124.513 119.914 -0.462 0.000 2.539 82 V HA 0.381 4.394 4.120 -0.179 0.000 0.292 82 V C 0.903 176.782 176.094 -0.357 0.000 1.045 82 V CA -0.672 61.357 62.300 -0.452 0.000 0.945 82 V CB 0.755 32.141 31.823 -0.729 0.000 0.993 82 V HN 0.963 nan 8.190 nan 0.000 0.464 83 N N 3.503 122.095 118.700 -0.179 0.000 1.518 83 N HA -0.306 4.327 4.740 -0.179 0.000 0.146 83 N C 1.262 176.702 175.510 -0.116 0.000 0.621 83 N CA 2.100 55.132 53.050 -0.030 0.000 1.108 83 N CB -0.967 37.497 38.487 -0.038 0.000 1.310 83 N HN 0.975 nan 8.380 nan 0.000 0.457 84 N N 1.508 120.103 118.700 -0.175 0.000 2.515 84 N HA -0.028 4.605 4.740 -0.179 0.000 0.185 84 N C 0.627 176.040 175.510 -0.161 0.000 1.109 84 N CA 0.407 53.364 53.050 -0.155 0.000 0.903 84 N CB -0.713 37.697 38.487 -0.129 0.000 0.969 84 N HN 0.552 nan 8.380 nan 0.000 0.450 85 C N 1.348 120.481 119.300 -0.278 0.000 2.629 85 C HA 0.237 4.590 4.460 -0.179 0.000 0.410 85 C C 2.057 176.789 174.990 -0.430 0.000 1.339 85 C CA -0.610 58.053 59.018 -0.593 0.000 1.810 85 C CB -0.610 26.705 27.740 -0.708 0.000 2.549 85 C HN 0.260 nan 8.230 nan 0.000 0.589 86 V N 5.269 124.927 119.914 -0.427 0.000 2.302 86 V HA 0.040 4.053 4.120 -0.179 0.000 0.243 86 V C 1.098 177.007 176.094 -0.309 0.000 1.036 86 V CA 1.868 63.985 62.300 -0.306 0.000 1.020 86 V CB -0.766 30.907 31.823 -0.250 0.000 0.657 86 V HN 1.103 nan 8.190 nan 0.000 0.453 87 C N -3.838 115.258 119.300 -0.339 0.000 3.211 87 C HA 0.518 4.871 4.460 -0.179 0.000 0.350 87 C C 0.128 175.005 174.990 -0.187 0.000 1.413 87 C CA -0.553 58.265 59.018 -0.334 0.000 1.203 87 C CB 0.929 28.308 27.740 -0.601 0.000 1.506 87 C HN 0.578 nan 8.230 nan 0.000 0.448 88 H N -1.995 117.144 119.070 0.115 0.000 3.047 88 H HA -0.189 4.262 4.556 -0.175 0.000 0.263 88 H C -0.377 175.003 175.328 0.087 0.000 1.168 88 H CA 1.392 57.520 56.048 0.134 0.000 1.152 88 H CB -1.993 27.853 29.762 0.141 0.000 1.278 88 H HN 0.865 nan 8.280 nan 0.000 0.339 89 F N 1.694 121.673 119.950 0.048 0.000 2.439 89 F HA 0.391 4.812 4.527 -0.177 0.000 0.356 89 F C 0.364 176.187 175.800 0.039 0.000 1.161 89 F CA -0.064 57.945 58.000 0.016 0.000 1.151 89 F CB 0.808 39.777 39.000 -0.052 0.000 1.222 89 F HN 0.053 nan 8.300 nan 0.000 0.558 90 S N 8.035 123.503 115.700 -0.386 0.000 2.383 90 S HA 0.429 4.792 4.470 -0.179 0.000 0.196 90 S C -2.680 171.696 174.600 -0.373 0.000 1.364 90 S CA -1.440 56.584 58.200 -0.293 0.000 1.212 90 S CB 0.147 63.253 63.200 -0.156 0.000 1.171 90 S HN 0.344 nan 8.310 nan 0.000 0.456 91 P HA 0.098 nan 4.420 nan 0.000 0.266 91 P C -0.639 176.586 177.300 -0.126 0.000 1.193 91 P CA -0.026 62.871 63.100 -0.338 0.000 0.770 91 P CB 0.461 32.008 31.700 -0.253 0.000 0.836 92 L N 1.271 122.454 121.223 -0.066 0.000 2.358 92 L HA 0.443 4.676 4.340 -0.179 0.000 0.268 92 L C 1.991 178.870 176.870 0.014 0.000 1.032 92 L CA -0.544 54.294 54.840 -0.003 0.000 0.805 92 L CB 0.773 42.841 42.059 0.015 0.000 1.253 92 L HN 0.277 nan 8.230 nan 0.000 0.452 93 K N 0.452 120.872 120.400 0.033 0.000 2.211 93 K HA -0.119 4.094 4.320 -0.179 0.000 0.204 93 K C 1.741 178.363 176.600 0.037 0.000 1.047 93 K CA 2.159 58.468 56.287 0.038 0.000 0.935 93 K CB -0.864 31.662 32.500 0.043 0.000 0.728 93 K HN 0.691 nan 8.250 nan 0.000 0.452 94 S N 0.985 116.706 115.700 0.034 0.000 2.362 94 S HA -0.014 4.349 4.470 -0.179 0.000 0.221 94 S C 0.599 175.221 174.600 0.037 0.000 1.032 94 S CA 0.229 58.449 58.200 0.033 0.000 0.973 94 S CB -0.074 63.144 63.200 0.030 0.000 0.849 94 S HN 0.723 nan 8.310 nan 0.000 0.465 95 D N 1.794 122.215 120.400 0.035 0.000 2.362 95 D HA 0.046 4.579 4.640 -0.179 0.000 0.238 95 D C 0.326 176.668 176.300 0.070 0.000 1.212 95 D CA 0.094 54.123 54.000 0.048 0.000 0.902 95 D CB 0.233 41.054 40.800 0.034 0.000 1.180 95 D HN 0.272 nan 8.370 nan 0.000 0.445 96 Q N 1.135 120.995 119.800 0.100 0.000 2.286 96 Q HA 0.111 4.344 4.340 -0.179 0.000 0.257 96 Q C -0.464 175.658 176.000 0.204 0.000 0.941 96 Q CA -0.671 55.207 55.803 0.125 0.000 0.912 96 Q CB 0.818 29.627 28.738 0.119 0.000 1.192 96 Q HN 0.427 nan 8.270 nan 0.000 0.410 97 D N 2.399 122.925 120.400 0.210 0.000 2.567 97 D HA 0.137 4.670 4.640 -0.179 0.000 0.275 97 D C -1.225 175.307 176.300 0.387 0.000 1.195 97 D CA -0.371 53.838 54.000 0.348 0.000 1.087 97 D CB 0.310 41.258 40.800 0.246 0.000 1.165 97 D HN 0.568 nan 8.370 nan 0.000 0.609 98 Y N -0.729 119.736 120.300 0.275 0.000 2.446 98 Y HA 0.464 4.907 4.550 -0.178 0.000 0.345 98 Y C -1.000 174.960 175.900 0.099 0.000 0.984 98 Y CA -1.187 56.988 58.100 0.125 0.000 1.058 98 Y CB 1.235 39.694 38.460 -0.002 0.000 1.220 98 Y HN 0.151 nan 8.280 nan 0.000 0.455 99 I N 7.227 127.508 120.570 -0.482 0.000 2.339 99 I HA 0.235 4.298 4.170 -0.179 0.000 0.290 99 I C -0.209 175.645 176.117 -0.438 0.000 0.994 99 I CA -0.772 60.352 61.300 -0.294 0.000 1.191 99 I CB 0.839 38.710 38.000 -0.215 0.000 1.343 99 I HN 0.608 nan 8.210 nan 0.000 0.458 100 L N 6.789 127.982 121.223 -0.050 0.000 2.483 100 L HA 0.117 4.350 4.340 -0.179 0.000 0.276 100 L C 0.534 177.410 176.870 0.011 0.000 1.213 100 L CA 0.354 55.250 54.840 0.094 0.000 0.843 100 L CB 0.161 42.310 42.059 0.150 0.000 1.107 100 L HN 0.574 nan 8.230 nan 0.000 0.487 101 K N 1.406 121.846 120.400 0.066 0.000 2.444 101 K HA 0.349 4.561 4.320 -0.179 0.000 0.252 101 K C -1.004 175.632 176.600 0.060 0.000 0.993 101 K CA -0.988 55.322 56.287 0.038 0.000 0.847 101 K CB 1.837 34.351 32.500 0.024 0.000 1.340 101 K HN 0.418 nan 8.250 nan 0.000 0.446 102 E N 0.216 120.443 120.200 0.045 0.000 2.415 102 E HA 0.047 4.290 4.350 -0.179 0.000 0.263 102 E C 0.519 177.147 176.600 0.045 0.000 0.995 102 E CA 1.197 57.623 56.400 0.044 0.000 0.915 102 E CB 0.214 29.933 29.700 0.033 0.000 0.951 102 E HN 0.760 nan 8.360 nan 0.000 0.449 103 G N 3.888 112.710 108.800 0.037 0.000 2.179 103 G HA2 -0.241 3.612 3.960 -0.179 0.000 0.260 103 G HA3 -0.241 3.612 3.960 -0.179 0.000 0.260 103 G C -0.180 174.732 174.900 0.019 0.000 0.977 103 G CA 0.229 45.342 45.100 0.021 0.000 0.641 103 G HN 0.636 nan 8.290 nan 0.000 0.533 104 D N -0.093 120.328 120.400 0.036 0.000 2.389 104 D HA 0.412 4.945 4.640 -0.179 0.000 0.247 104 D C 0.534 176.788 176.300 -0.076 0.000 1.128 104 D CA -0.177 53.845 54.000 0.037 0.000 0.884 104 D CB 1.359 42.215 40.800 0.093 0.000 1.194 104 D HN 0.282 nan 8.370 nan 0.000 0.441 105 L N 4.012 125.188 121.223 -0.078 0.000 2.261 105 L HA 0.317 4.550 4.340 -0.179 0.000 0.289 105 L C -0.778 175.936 176.870 -0.259 0.000 1.059 105 L CA -0.406 54.325 54.840 -0.182 0.000 0.816 105 L CB 1.005 42.994 42.059 -0.117 0.000 1.191 105 L HN 0.117 nan 8.230 nan 0.000 0.431 106 V N 5.614 125.252 119.914 -0.460 0.000 2.513 106 V HA 0.571 4.584 4.120 -0.179 0.000 0.299 106 V C -0.683 175.160 176.094 -0.418 0.000 1.035 106 V CA -0.569 61.458 62.300 -0.455 0.000 0.889 106 V CB 1.716 33.245 31.823 -0.489 0.000 0.988 106 V HN 0.810 nan 8.190 nan 0.000 0.440 107 K N 7.189 127.447 120.400 -0.236 0.000 2.307 107 K HA 0.615 4.827 4.320 -0.179 0.000 0.263 107 K C -1.060 175.535 176.600 -0.009 0.000 0.973 107 K CA -0.427 55.769 56.287 -0.152 0.000 0.846 107 K CB 2.021 34.401 32.500 -0.199 0.000 1.100 107 K HN 0.668 nan 8.250 nan 0.000 0.438 108 I N 1.998 122.632 120.570 0.108 0.000 2.354 108 I HA 0.209 4.272 4.170 -0.179 0.000 0.292 108 I C -0.502 175.698 176.117 0.138 0.000 0.989 108 I CA -0.575 60.826 61.300 0.170 0.000 1.188 108 I CB 1.435 39.598 38.000 0.271 0.000 1.342 108 I HN 0.516 nan 8.210 nan 0.000 0.457 109 D N 7.837 128.322 120.400 0.141 0.000 2.481 109 D HA 0.595 5.128 4.640 -0.179 0.000 0.246 109 D C -1.049 175.380 176.300 0.216 0.000 1.109 109 D CA -0.191 53.885 54.000 0.128 0.000 0.845 109 D CB 1.617 42.477 40.800 0.100 0.000 1.160 109 D HN 0.337 nan 8.370 nan 0.000 0.534 110 L N 1.413 122.744 121.223 0.180 0.000 2.283 110 L HA 0.868 5.100 4.340 -0.179 0.000 0.259 110 L C 0.416 177.412 176.870 0.210 0.000 1.027 110 L CA -1.171 53.798 54.840 0.216 0.000 0.828 110 L CB 2.572 44.727 42.059 0.160 0.000 1.380 110 L HN 0.441 nan 8.230 nan 0.000 0.425 111 G N 0.417 109.361 108.800 0.239 0.000 2.711 111 G HA2 0.595 4.447 3.960 -0.179 0.000 0.288 111 G HA3 0.595 4.447 3.960 -0.179 0.000 0.288 111 G C -1.721 173.301 174.900 0.204 0.000 1.451 111 G CA -0.226 45.012 45.100 0.230 0.000 1.186 111 G HN 0.242 nan 8.290 nan 0.000 0.560 112 V N 3.798 123.823 119.914 0.185 0.000 2.769 112 V HA 0.752 4.765 4.120 -0.179 0.000 0.312 112 V C -0.401 175.819 176.094 0.209 0.000 1.061 112 V CA -0.848 61.552 62.300 0.166 0.000 0.931 112 V CB 1.983 33.877 31.823 0.118 0.000 1.010 112 V HN 1.000 nan 8.190 nan 0.000 0.433 113 H N 1.884 120.988 119.070 0.057 0.000 2.930 113 H HA 0.789 5.243 4.556 -0.170 0.000 0.371 113 H C -2.253 173.066 175.328 -0.015 0.000 1.169 113 H CA -0.875 55.179 56.048 0.011 0.000 1.157 113 H CB 2.066 31.816 29.762 -0.019 0.000 1.789 113 H HN 0.352 nan 8.280 nan 0.000 0.547 114 V N 3.071 122.955 119.914 -0.049 0.000 2.447 114 V HA 0.135 4.147 4.120 -0.179 0.000 0.292 114 V C 0.078 176.124 176.094 -0.080 0.000 1.021 114 V CA -0.336 61.877 62.300 -0.144 0.000 0.850 114 V CB 0.848 32.615 31.823 -0.094 0.000 1.005 114 V HN 1.093 nan 8.190 nan 0.000 0.426 115 D N 4.078 124.408 120.400 -0.117 0.000 2.800 115 D HA -0.167 4.366 4.640 -0.179 0.000 0.232 115 D C 1.308 177.325 176.300 -0.472 0.000 1.137 115 D CA 2.210 56.125 54.000 -0.142 0.000 0.718 115 D CB -1.085 39.649 40.800 -0.110 0.000 1.084 115 D HN 1.571 nan 8.370 nan 0.000 0.432 116 G N -1.503 107.110 108.800 -0.312 0.000 2.205 116 G HA2 -0.324 3.529 3.960 -0.179 0.000 0.261 116 G HA3 -0.324 3.529 3.960 -0.179 0.000 0.261 116 G C 0.347 174.759 174.900 -0.813 0.000 0.980 116 G CA 0.145 44.662 45.100 -0.972 0.000 0.632 116 G HN 0.486 nan 8.290 nan 0.000 0.533 117 F N 1.431 121.165 119.950 -0.360 0.000 2.390 117 F HA 0.593 5.029 4.527 -0.152 0.000 0.361 117 F C 1.088 176.707 175.800 -0.302 0.000 1.124 117 F CA -0.810 56.838 58.000 -0.587 0.000 1.149 117 F CB 0.725 39.095 39.000 -1.050 0.000 1.160 117 F HN -0.035 nan 8.300 nan 0.000 0.501 118 I N 3.450 124.062 120.570 0.071 0.000 2.428 118 I HA 0.462 4.525 4.170 -0.179 0.000 0.289 118 I C 0.133 176.462 176.117 0.354 0.000 1.019 118 I CA -0.432 60.999 61.300 0.217 0.000 1.351 118 I CB 1.189 39.288 38.000 0.165 0.000 1.412 118 I HN 0.634 nan 8.210 nan 0.000 0.513 119 A N 5.891 128.872 122.820 0.269 0.000 2.409 119 A HA 0.512 4.725 4.320 -0.179 0.000 0.300 119 A C -0.743 176.953 177.584 0.186 0.000 1.273 119 A CA -0.620 51.569 52.037 0.253 0.000 0.774 119 A CB 0.181 19.320 19.000 0.232 0.000 1.144 119 A HN 0.833 nan 8.150 nan 0.000 0.472 120 N N 0.288 119.083 118.700 0.158 0.000 2.443 120 N HA 0.643 5.276 4.740 -0.179 0.000 0.295 120 N C -1.248 174.327 175.510 0.108 0.000 1.076 120 N CA -0.491 52.623 53.050 0.106 0.000 0.919 120 N CB 2.449 40.962 38.487 0.044 0.000 1.176 120 N HN 0.400 nan 8.380 nan 0.000 0.487 121 V N 0.817 120.790 119.914 0.097 0.000 2.969 121 V HA 0.836 4.849 4.120 -0.179 0.000 0.304 121 V C -1.615 174.544 176.094 0.109 0.000 1.192 121 V CA -0.320 62.056 62.300 0.127 0.000 0.962 121 V CB 1.798 33.712 31.823 0.152 0.000 1.045 121 V HN 0.781 nan 8.190 nan 0.000 0.428 122 A N 3.835 126.736 122.820 0.134 0.000 2.486 122 A HA 0.899 5.112 4.320 -0.179 0.000 0.300 122 A C -1.619 176.088 177.584 0.205 0.000 1.048 122 A CA -0.402 51.699 52.037 0.107 0.000 0.696 122 A CB 1.727 20.720 19.000 -0.013 0.000 1.278 122 A HN 1.459 nan 8.150 nan 0.000 0.405 123 H N 0.002 119.108 119.070 0.060 0.000 2.961 123 H HA 0.784 5.232 4.556 -0.179 0.000 0.371 123 H C -0.918 174.405 175.328 -0.008 0.000 1.190 123 H CA 0.031 56.142 56.048 0.106 0.000 1.138 123 H CB 2.166 32.080 29.762 0.253 0.000 1.816 123 H HN 0.577 nan 8.280 nan 0.000 0.551 124 T N 4.885 118.993 114.554 -0.744 0.000 2.863 124 T HA 0.577 4.820 4.350 -0.179 0.000 0.285 124 T C -1.324 173.220 174.700 -0.261 0.000 1.009 124 T CA -0.415 61.367 62.100 -0.530 0.000 0.989 124 T CB 0.571 68.997 68.868 -0.736 0.000 1.004 124 T HN 0.499 nan 8.240 nan 0.000 0.455 125 F N -0.417 119.420 119.950 -0.188 0.000 2.817 125 F HA 0.824 5.244 4.527 -0.180 0.000 0.317 125 F C -1.942 173.897 175.800 0.065 0.000 1.168 125 F CA -1.377 56.651 58.000 0.046 0.000 0.911 125 F CB 0.711 39.807 39.000 0.160 0.000 1.337 125 F HN 0.308 nan 8.300 nan 0.000 0.464 126 V N 3.066 123.097 119.914 0.194 0.000 2.581 126 V HA 0.415 4.428 4.120 -0.179 0.000 0.303 126 V C -0.015 176.161 176.094 0.137 0.000 1.041 126 V CA -0.855 61.466 62.300 0.035 0.000 0.907 126 V CB 1.683 33.551 31.823 0.075 0.000 0.994 126 V HN 0.550 nan 8.190 nan 0.000 0.442 127 I N 2.986 123.584 120.570 0.045 0.000 2.575 127 I HA 0.306 4.369 4.170 -0.179 0.000 0.285 127 I C 1.395 177.570 176.117 0.096 0.000 1.085 127 I CA 0.700 62.073 61.300 0.122 0.000 1.403 127 I CB 0.361 38.411 38.000 0.083 0.000 1.409 127 I HN 0.976 nan 8.210 nan 0.000 0.557 128 G N 4.932 113.795 108.800 0.106 0.000 2.323 128 G HA2 -0.181 3.672 3.960 -0.179 0.000 0.292 128 G HA3 -0.181 3.672 3.960 -0.179 0.000 0.292 128 G C 0.008 174.934 174.900 0.042 0.000 1.040 128 G CA -0.148 44.991 45.100 0.065 0.000 0.942 128 G HN 0.450 nan 8.290 nan 0.000 0.506 129 V N 1.038 120.979 119.914 0.044 0.000 2.356 129 V HA 0.569 4.582 4.120 -0.179 0.000 0.258 129 V C 1.208 177.295 176.094 -0.011 0.000 1.065 129 V CA -0.282 62.020 62.300 0.004 0.000 0.935 129 V CB 0.556 32.369 31.823 -0.018 0.000 1.061 129 V HN 1.117 nan 8.190 nan 0.000 0.484 130 A N 4.766 127.577 122.820 -0.014 0.000 2.565 130 A HA 0.163 4.376 4.320 -0.179 0.000 0.237 130 A C 0.421 177.985 177.584 -0.034 0.000 1.053 130 A CA 0.159 52.186 52.037 -0.017 0.000 0.755 130 A CB 0.027 19.018 19.000 -0.015 0.000 0.980 130 A HN 0.878 nan 8.150 nan 0.000 0.506 131 Q N 1.129 120.910 119.800 -0.032 0.000 2.373 131 Q HA 0.421 4.654 4.340 -0.179 0.000 0.255 131 Q C 1.210 177.184 176.000 -0.043 0.000 0.980 131 Q CA 1.034 56.811 55.803 -0.044 0.000 0.882 131 Q CB 0.387 29.102 28.738 -0.037 0.000 1.249 131 Q HN 1.759 nan 8.270 nan 0.000 0.438 132 G N 1.892 110.660 108.800 -0.054 0.000 2.258 132 G HA2 -0.266 3.587 3.960 -0.179 0.000 0.233 132 G HA3 -0.266 3.587 3.960 -0.179 0.000 0.233 132 G C 0.229 175.098 174.900 -0.051 0.000 1.006 132 G CA 0.255 45.327 45.100 -0.047 0.000 0.620 132 G HN 0.765 nan 8.290 nan 0.000 0.511 133 T N 0.827 115.347 114.554 -0.057 0.000 2.895 133 T HA 0.652 4.895 4.350 -0.179 0.000 0.283 133 T C 0.099 174.745 174.700 -0.090 0.000 1.014 133 T CA -0.089 61.976 62.100 -0.059 0.000 1.037 133 T CB 1.277 70.119 68.868 -0.044 0.000 1.006 133 T HN 0.387 nan 8.240 nan 0.000 0.468 134 Q N 1.222 120.969 119.800 -0.088 0.000 2.204 134 Q HA 0.637 4.870 4.340 -0.179 0.000 0.254 134 Q C -0.719 175.218 176.000 -0.105 0.000 0.981 134 Q CA -0.979 54.747 55.803 -0.128 0.000 0.897 134 Q CB 2.232 30.911 28.738 -0.098 0.000 1.273 134 Q HN 0.536 nan 8.270 nan 0.000 0.464 135 V N 0.821 120.652 119.914 -0.137 0.000 2.481 135 V HA 0.632 4.645 4.120 -0.179 0.000 0.286 135 V C -0.424 175.673 176.094 0.006 0.000 1.042 135 V CA 0.146 62.411 62.300 -0.057 0.000 0.928 135 V CB 1.189 32.993 31.823 -0.032 0.000 0.986 135 V HN 0.978 nan 8.190 nan 0.000 0.462 136 T N 2.899 117.457 114.554 0.007 0.000 2.807 136 T HA 0.947 5.190 4.350 -0.179 0.000 0.277 136 T C 0.526 175.234 174.700 0.014 0.000 1.006 136 T CA -0.067 62.049 62.100 0.025 0.000 1.006 136 T CB 1.089 69.969 68.868 0.020 0.000 1.274 136 T HN 2.383 nan 8.240 nan 0.000 0.569 137 G N 0.597 109.415 108.800 0.029 0.000 2.632 137 G HA2 -0.178 3.675 3.960 -0.179 0.000 0.224 137 G HA3 -0.178 3.675 3.960 -0.179 0.000 0.224 137 G C 0.531 175.444 174.900 0.020 0.000 1.341 137 G CA 0.023 45.139 45.100 0.027 0.000 0.880 137 G HN 0.766 nan 8.290 nan 0.000 0.566 138 R N 0.209 120.727 120.500 0.030 0.000 2.159 138 R HA -0.037 4.196 4.340 -0.179 0.000 0.237 138 R C 2.516 178.768 176.300 -0.080 0.000 1.131 138 R CA 1.820 57.951 56.100 0.053 0.000 0.982 138 R CB -0.581 29.835 30.300 0.194 0.000 0.868 138 R HN 0.677 nan 8.270 nan 0.000 0.453 139 K N 0.036 120.267 120.400 -0.283 0.000 2.148 139 K HA 0.012 4.225 4.320 -0.179 0.000 0.204 139 K C 1.991 178.492 176.600 -0.164 0.000 1.050 139 K CA 1.204 57.240 56.287 -0.418 0.000 0.942 139 K CB 0.013 32.184 32.500 -0.547 0.000 0.724 139 K HN 0.117 nan 8.250 nan 0.000 0.446 140 A N 1.571 124.366 122.820 -0.042 0.000 1.930 140 A HA -0.124 4.089 4.320 -0.179 0.000 0.215 140 A C 1.490 179.055 177.584 -0.031 0.000 1.176 140 A CA 1.301 53.369 52.037 0.052 0.000 0.632 140 A CB -0.176 18.903 19.000 0.132 0.000 0.819 140 A HN 0.120 nan 8.150 nan 0.000 0.445 141 D N -0.271 120.127 120.400 -0.003 0.000 2.092 141 D HA -0.141 4.392 4.640 -0.179 0.000 0.193 141 D C 2.004 178.222 176.300 -0.137 0.000 0.994 141 D CA 1.593 55.599 54.000 0.010 0.000 0.828 141 D CB -0.744 40.136 40.800 0.134 0.000 0.963 141 D HN 0.182 nan 8.370 nan 0.000 0.450 142 V N 0.788 120.649 119.914 -0.088 0.000 2.427 142 V HA -0.167 3.846 4.120 -0.179 0.000 0.248 142 V C 2.248 178.230 176.094 -0.186 0.000 1.051 142 V CA 1.111 63.345 62.300 -0.109 0.000 1.048 142 V CB -0.242 31.555 31.823 -0.042 0.000 0.666 142 V HN 0.137 nan 8.190 nan 0.000 0.456 143 I N -0.394 120.042 120.570 -0.224 0.000 2.353 143 I HA -0.169 3.894 4.170 -0.179 0.000 0.248 143 I C 2.497 178.509 176.117 -0.176 0.000 1.119 143 I CA 1.469 62.622 61.300 -0.246 0.000 1.417 143 I CB -0.356 37.346 38.000 -0.497 0.000 1.078 143 I HN 0.252 nan 8.210 nan 0.000 0.421 144 K N 1.468 121.709 120.400 -0.265 0.000 2.026 144 K HA -0.118 4.095 4.320 -0.179 0.000 0.208 144 K C 2.093 178.415 176.600 -0.464 0.000 1.048 144 K CA 1.708 57.822 56.287 -0.288 0.000 0.929 144 K CB -0.391 31.869 32.500 -0.399 0.000 0.713 144 K HN 0.278 nan 8.250 nan 0.000 0.439 145 A N 0.382 122.784 122.820 -0.697 0.000 1.877 145 A HA -0.068 4.145 4.320 -0.179 0.000 0.216 145 A C 2.352 179.822 177.584 -0.189 0.000 1.186 145 A CA 2.054 53.784 52.037 -0.512 0.000 0.620 145 A CB -1.100 17.725 19.000 -0.292 0.000 0.822 145 A HN 0.386 nan 8.150 nan 0.000 0.443 146 A N -0.887 121.857 122.820 -0.126 0.000 1.933 146 A HA -0.186 4.027 4.320 -0.179 0.000 0.218 146 A C 2.023 179.653 177.584 0.077 0.000 1.175 146 A CA 2.219 54.240 52.037 -0.027 0.000 0.628 146 A CB -0.864 18.128 19.000 -0.013 0.000 0.814 146 A HN 0.796 nan 8.150 nan 0.000 0.444 147 H N 0.043 119.047 119.070 -0.110 0.000 2.321 147 H HA 0.008 4.457 4.556 -0.179 0.000 0.300 147 H C 1.640 176.812 175.328 -0.260 0.000 1.087 147 H CA 1.982 57.737 56.048 -0.489 0.000 1.319 147 H CB -0.358 29.051 29.762 -0.590 0.000 1.379 147 H HN 0.346 nan 8.280 nan 0.000 0.501 148 L N -0.844 120.201 121.223 -0.297 0.000 2.275 148 L HA -0.161 4.072 4.340 -0.179 0.000 0.215 148 L C 2.540 179.363 176.870 -0.078 0.000 1.119 148 L CA 0.688 55.399 54.840 -0.215 0.000 0.790 148 L CB -0.346 41.714 42.059 0.003 0.000 0.919 148 L HN 0.451 nan 8.230 nan 0.000 0.443 149 C N -0.498 118.774 119.300 -0.047 0.000 2.457 149 C HA -0.026 4.327 4.460 -0.179 0.000 0.278 149 C C 3.105 178.208 174.990 0.188 0.000 1.309 149 C CA 0.672 59.733 59.018 0.071 0.000 1.735 149 C CB -0.714 26.861 27.740 -0.274 0.000 1.992 149 C HN 0.612 nan 8.230 nan 0.000 0.493 150 A N 0.545 123.381 122.820 0.027 0.000 1.898 150 A HA -0.151 4.061 4.320 -0.179 0.000 0.216 150 A C 2.081 179.738 177.584 0.121 0.000 1.181 150 A CA 1.506 53.652 52.037 0.182 0.000 0.620 150 A CB -0.451 18.607 19.000 0.097 0.000 0.819 150 A HN 0.557 nan 8.150 nan 0.000 0.442 151 E N 0.063 120.181 120.200 -0.138 0.000 2.110 151 E HA -0.157 4.086 4.350 -0.179 0.000 0.193 151 E C 2.319 178.901 176.600 -0.029 0.000 0.988 151 E CA 1.266 57.570 56.400 -0.160 0.000 0.804 151 E CB -0.593 28.936 29.700 -0.286 0.000 0.745 151 E HN 0.582 nan 8.360 nan 0.000 0.458 152 A N 1.413 124.262 122.820 0.049 0.000 1.898 152 A HA -0.056 4.157 4.320 -0.179 0.000 0.216 152 A C 2.424 180.039 177.584 0.052 0.000 1.181 152 A CA 1.959 54.033 52.037 0.062 0.000 0.620 152 A CB -0.523 18.546 19.000 0.115 0.000 0.819 152 A HN 0.267 nan 8.150 nan 0.000 0.442 153 A N -0.528 122.399 122.820 0.178 0.000 1.902 153 A HA -0.047 4.166 4.320 -0.179 0.000 0.217 153 A C 2.061 179.696 177.584 0.084 0.000 1.181 153 A CA 1.672 53.780 52.037 0.118 0.000 0.623 153 A CB -0.655 18.565 19.000 0.367 0.000 0.818 153 A HN 0.605 nan 8.150 nan 0.000 0.443 154 L N -0.294 121.014 121.223 0.141 0.000 2.189 154 L HA -0.153 4.080 4.340 -0.179 0.000 0.214 154 L C 2.296 179.134 176.870 -0.054 0.000 1.097 154 L CA 1.918 56.760 54.840 0.003 0.000 0.764 154 L CB -0.394 41.565 42.059 -0.165 0.000 0.900 154 L HN 0.377 nan 8.230 nan 0.000 0.436 155 R N -2.065 118.407 120.500 -0.047 0.000 2.265 155 R HA 0.179 4.412 4.340 -0.179 0.000 0.194 155 R C 1.866 178.129 176.300 -0.061 0.000 0.931 155 R CA 0.313 56.380 56.100 -0.054 0.000 1.032 155 R CB 0.134 30.408 30.300 -0.043 0.000 0.980 155 R HN 0.333 nan 8.270 nan 0.000 0.497 156 L N 0.106 121.282 121.223 -0.079 0.000 2.408 156 L HA 0.149 4.382 4.340 -0.179 0.000 0.215 156 L C 0.422 177.217 176.870 -0.125 0.000 1.081 156 L CA 0.141 54.929 54.840 -0.086 0.000 0.840 156 L CB 0.619 42.611 42.059 -0.111 0.000 1.002 156 L HN -0.124 nan 8.230 nan 0.000 0.468 157 V N 3.161 122.910 119.914 -0.274 0.000 2.287 157 V HA 0.077 4.090 4.120 -0.179 0.000 0.246 157 V C 0.029 175.826 176.094 -0.495 0.000 1.165 157 V CA 0.136 62.014 62.300 -0.703 0.000 1.088 157 V CB -0.860 30.486 31.823 -0.795 0.000 1.242 157 V HN 0.321 nan 8.190 nan 0.000 0.497 158 K N 4.087 124.328 120.400 -0.266 0.000 2.536 158 K HA 0.665 4.877 4.320 -0.179 0.000 0.269 158 K C -3.321 173.326 176.600 0.080 0.000 0.965 158 K CA -2.440 53.794 56.287 -0.089 0.000 0.860 158 K CB 2.053 34.524 32.500 -0.048 0.000 1.423 158 K HN 0.027 nan 8.250 nan 0.000 0.438 159 P HA -0.038 nan 4.420 nan 0.000 0.258 159 P C 0.529 177.883 177.300 0.090 0.000 1.172 159 P CA 1.734 64.897 63.100 0.105 0.000 0.762 159 P CB 0.430 32.149 31.700 0.032 0.000 0.764 160 G N 2.114 110.974 108.800 0.100 0.000 2.259 160 G HA2 -0.197 3.655 3.960 -0.179 0.000 0.217 160 G HA3 -0.197 3.655 3.960 -0.179 0.000 0.217 160 G C 0.475 175.395 174.900 0.033 0.000 1.001 160 G CA -0.419 44.709 45.100 0.047 0.000 0.627 160 G HN 0.497 nan 8.290 nan 0.000 0.501 161 N N 1.129 119.892 118.700 0.104 0.000 2.405 161 N HA 0.597 5.230 4.740 -0.179 0.000 0.269 161 N C 0.334 175.740 175.510 -0.172 0.000 1.249 161 N CA 0.205 53.291 53.050 0.060 0.000 0.974 161 N CB 0.482 39.083 38.487 0.189 0.000 1.204 161 N HN 0.796 nan 8.380 nan 0.000 0.565 162 Q N -1.362 118.287 119.800 -0.251 0.000 2.394 162 Q HA 0.364 4.596 4.340 -0.179 0.000 0.273 162 Q C 0.245 175.977 176.000 -0.447 0.000 1.089 162 Q CA -0.855 54.648 55.803 -0.501 0.000 0.812 162 Q CB 1.488 30.060 28.738 -0.278 0.000 1.353 162 Q HN 0.670 nan 8.270 nan 0.000 0.438 163 N N 0.893 119.237 118.700 -0.593 0.000 2.133 163 N HA -0.285 4.348 4.740 -0.179 0.000 0.193 163 N C 0.902 176.315 175.510 -0.161 0.000 1.012 163 N CA 1.875 54.783 53.050 -0.236 0.000 0.871 163 N CB -0.432 37.987 38.487 -0.114 0.000 1.011 163 N HN 0.531 nan 8.380 nan 0.000 0.435 164 T N 1.297 115.765 114.554 -0.144 0.000 2.665 164 T HA -0.222 4.021 4.350 -0.179 0.000 0.268 164 T C 1.891 176.511 174.700 -0.135 0.000 1.035 164 T CA 1.802 63.834 62.100 -0.113 0.000 1.151 164 T CB -0.329 68.489 68.868 -0.083 0.000 0.862 164 T HN 0.443 nan 8.240 nan 0.000 0.438 165 Q N 0.110 119.832 119.800 -0.130 0.000 2.135 165 Q HA -0.075 4.158 4.340 -0.179 0.000 0.204 165 Q C 2.530 178.405 176.000 -0.209 0.000 0.981 165 Q CA 1.187 56.914 55.803 -0.127 0.000 0.856 165 Q CB -0.376 28.310 28.738 -0.086 0.000 0.902 165 Q HN 0.381 nan 8.270 nan 0.000 0.425 166 V N 0.462 120.203 119.914 -0.289 0.000 2.358 166 V HA -0.230 3.783 4.120 -0.179 0.000 0.246 166 V C 2.176 177.804 176.094 -0.777 0.000 1.047 166 V CA 2.084 64.023 62.300 -0.603 0.000 1.035 166 V CB -0.864 30.553 31.823 -0.677 0.000 0.658 166 V HN 0.406 nan 8.190 nan 0.000 0.452 167 T N -0.253 114.015 114.554 -0.477 0.000 2.665 167 T HA -0.206 4.037 4.350 -0.179 0.000 0.268 167 T C 1.899 176.525 174.700 -0.123 0.000 1.035 167 T CA 1.658 63.611 62.100 -0.246 0.000 1.151 167 T CB -0.263 68.522 68.868 -0.140 0.000 0.862 167 T HN 0.468 nan 8.240 nan 0.000 0.438 168 E N 1.248 121.368 120.200 -0.132 0.000 2.051 168 E HA -0.053 4.190 4.350 -0.179 0.000 0.192 168 E C 2.638 179.205 176.600 -0.055 0.000 0.991 168 E CA 1.244 57.602 56.400 -0.070 0.000 0.799 168 E CB -0.714 28.948 29.700 -0.064 0.000 0.748 168 E HN 0.515 nan 8.360 nan 0.000 0.449 169 A N 1.232 123.987 122.820 -0.109 0.000 1.908 169 A HA -0.192 4.021 4.320 -0.179 0.000 0.218 169 A C 1.973 179.602 177.584 0.074 0.000 1.181 169 A CA 1.361 53.366 52.037 -0.053 0.000 0.627 169 A CB -1.012 17.920 19.000 -0.114 0.000 0.818 169 A HN 0.279 nan 8.150 nan 0.000 0.445 170 W N 0.726 121.991 121.300 -0.059 0.000 2.342 170 W HA -0.124 4.428 4.660 -0.181 0.000 0.297 170 W C 1.940 178.382 176.519 -0.128 0.000 1.213 170 W CA 1.188 58.489 57.345 -0.074 0.000 1.251 170 W CB -1.008 28.408 29.460 -0.073 0.000 1.136 170 W HN 0.415 nan 8.180 nan 0.000 0.526 171 N N 0.049 118.772 118.700 0.038 0.000 2.216 171 N HA -0.107 4.526 4.740 -0.179 0.000 0.183 171 N C 1.628 176.908 175.510 -0.384 0.000 1.017 171 N CA 1.129 54.004 53.050 -0.291 0.000 0.861 171 N CB -0.487 37.829 38.487 -0.286 0.000 0.986 171 N HN 0.244 nan 8.380 nan 0.000 0.428 172 K N 0.583 120.925 120.400 -0.096 0.000 2.057 172 K HA -0.013 4.200 4.320 -0.179 0.000 0.206 172 K C 1.996 178.625 176.600 0.049 0.000 1.050 172 K CA 0.742 57.031 56.287 0.004 0.000 0.935 172 K CB -0.075 32.445 32.500 0.033 0.000 0.715 172 K HN -0.051 nan 8.250 nan 0.000 0.439 173 V N 1.458 121.425 119.914 0.088 0.000 2.237 173 V HA -0.259 3.753 4.120 -0.179 0.000 0.245 173 V C 2.400 178.641 176.094 0.245 0.000 1.046 173 V CA 2.081 64.487 62.300 0.178 0.000 1.007 173 V CB -0.764 31.183 31.823 0.206 0.000 0.638 173 V HN 0.355 nan 8.190 nan 0.000 0.445 174 A N -0.738 122.171 122.820 0.149 0.000 1.892 174 A HA -0.305 3.908 4.320 -0.179 0.000 0.218 174 A C 2.071 179.795 177.584 0.233 0.000 1.188 174 A CA 2.255 54.389 52.037 0.162 0.000 0.631 174 A CB -0.907 18.099 19.000 0.010 0.000 0.822 174 A HN 0.682 nan 8.150 nan 0.000 0.447 175 H N 0.250 119.388 119.070 0.113 0.000 2.422 175 H HA -0.049 4.400 4.556 -0.178 0.000 0.298 175 H C 2.458 177.790 175.328 0.008 0.000 1.098 175 H CA 1.262 57.345 56.048 0.058 0.000 1.315 175 H CB -0.579 29.203 29.762 0.033 0.000 1.382 175 H HN 0.486 nan 8.280 nan 0.000 0.523 176 S N 0.073 115.816 115.700 0.072 0.000 2.419 176 S HA -0.107 4.256 4.470 -0.179 0.000 0.233 176 S C 0.989 175.339 174.600 -0.416 0.000 1.016 176 S CA 0.939 58.996 58.200 -0.237 0.000 0.974 176 S CB -0.193 62.733 63.200 -0.456 0.000 0.786 176 S HN 0.313 nan 8.310 nan 0.000 0.492 177 F N 1.214 121.210 119.950 0.077 0.000 2.708 177 F HA 0.382 4.802 4.527 -0.178 0.000 0.300 177 F C 0.879 176.717 175.800 0.064 0.000 1.118 177 F CA -0.761 57.276 58.000 0.063 0.000 1.307 177 F CB -0.975 38.058 39.000 0.055 0.000 0.986 177 F HN 0.122 nan 8.300 nan 0.000 0.522 178 N N 0.527 119.336 118.700 0.182 0.000 2.727 178 N HA -0.216 4.417 4.740 -0.179 0.000 0.249 178 N C -0.823 174.784 175.510 0.162 0.000 1.048 178 N CA -0.053 53.082 53.050 0.142 0.000 0.714 178 N CB -0.977 37.567 38.487 0.094 0.000 0.959 178 N HN 0.265 nan 8.380 nan 0.000 0.544 179 C N -0.321 119.101 119.300 0.204 0.000 2.667 179 C HA 0.695 5.047 4.460 -0.179 0.000 0.323 179 C C 0.364 175.439 174.990 0.141 0.000 1.214 179 C CA -0.338 58.767 59.018 0.145 0.000 1.721 179 C CB 1.910 29.721 27.740 0.119 0.000 2.275 179 C HN 0.361 nan 8.230 nan 0.000 0.491 180 T N 3.581 118.182 114.554 0.077 0.000 2.881 180 T HA 0.469 4.712 4.350 -0.179 0.000 0.290 180 T C -2.850 171.841 174.700 -0.014 0.000 1.000 180 T CA -0.699 61.437 62.100 0.059 0.000 0.978 180 T CB 1.718 70.632 68.868 0.076 0.000 0.997 180 T HN 0.519 nan 8.240 nan 0.000 0.443 181 P HA 0.243 nan 4.420 nan 0.000 0.275 181 P C -0.112 177.142 177.300 -0.076 0.000 1.227 181 P CA -0.650 62.384 63.100 -0.109 0.000 0.781 181 P CB 0.523 32.137 31.700 -0.145 0.000 0.906 182 I N 2.430 122.940 120.570 -0.100 0.000 2.821 182 I HA -0.100 3.963 4.170 -0.179 0.000 0.294 182 I C 1.531 177.615 176.117 -0.055 0.000 1.210 182 I CA 0.536 61.791 61.300 -0.075 0.000 1.430 182 I CB -1.016 36.925 38.000 -0.098 0.000 1.356 182 I HN 0.529 nan 8.210 nan 0.000 0.563 183 E N 4.901 125.083 120.200 -0.031 0.000 2.360 183 E HA 0.394 4.637 4.350 -0.179 0.000 0.269 183 E C 0.972 177.559 176.600 -0.021 0.000 1.022 183 E CA 0.029 56.418 56.400 -0.018 0.000 0.887 183 E CB 0.616 30.313 29.700 -0.005 0.000 0.990 183 E HN 0.877 nan 8.360 nan 0.000 0.426 184 G N 3.004 111.791 108.800 -0.022 0.000 2.199 184 G HA2 -0.261 3.592 3.960 -0.179 0.000 0.254 184 G HA3 -0.261 3.592 3.960 -0.179 0.000 0.254 184 G C 0.278 175.165 174.900 -0.021 0.000 0.982 184 G CA 0.243 45.331 45.100 -0.019 0.000 0.632 184 G HN 0.463 nan 8.290 nan 0.000 0.529 185 M N 0.679 120.260 119.600 -0.032 0.000 2.228 185 M HA 0.501 4.874 4.480 -0.179 0.000 0.351 185 M C 0.681 176.964 176.300 -0.028 0.000 1.233 185 M CA 0.331 55.611 55.300 -0.034 0.000 1.129 185 M CB 0.552 33.109 32.600 -0.072 0.000 1.604 185 M HN 0.171 nan 8.290 nan 0.000 0.457 186 L N 1.159 122.364 121.223 -0.031 0.000 2.330 186 L HA 0.504 4.737 4.340 -0.179 0.000 0.271 186 L C 0.152 176.960 176.870 -0.104 0.000 1.013 186 L CA -0.551 54.238 54.840 -0.086 0.000 0.816 186 L CB 2.035 43.978 42.059 -0.192 0.000 1.287 186 L HN 0.607 nan 8.230 nan 0.000 0.435 187 S N 0.248 115.906 115.700 -0.069 0.000 2.449 187 S HA 0.478 4.841 4.470 -0.179 0.000 0.310 187 S C -0.774 173.826 174.600 0.000 0.000 1.096 187 S CA -0.648 57.563 58.200 0.019 0.000 1.095 187 S CB 0.530 63.808 63.200 0.129 0.000 1.007 187 S HN 0.375 nan 8.310 nan 0.000 0.474 188 H N 1.947 121.129 119.070 0.187 0.000 2.479 188 H HA 0.273 4.726 4.556 -0.171 0.000 0.335 188 H C 0.269 175.709 175.328 0.186 0.000 1.142 188 H CA -0.451 55.714 56.048 0.194 0.000 1.234 188 H CB 1.131 30.971 29.762 0.129 0.000 1.503 188 H HN 0.608 nan 8.280 nan 0.000 0.510 189 Q N 1.828 121.770 119.800 0.237 0.000 2.417 189 Q HA 0.221 4.454 4.340 -0.179 0.000 0.241 189 Q C -1.230 174.726 176.000 -0.073 0.000 1.008 189 Q CA -0.561 55.097 55.803 -0.242 0.000 0.901 189 Q CB 0.610 29.183 28.738 -0.276 0.000 1.259 189 Q HN 0.267 nan 8.270 nan 0.000 0.489 190 L N 2.639 123.778 121.223 -0.140 0.000 2.342 190 L HA 0.596 4.829 4.340 -0.179 0.000 0.271 190 L C -0.569 176.332 176.870 0.052 0.000 1.008 190 L CA -0.250 54.601 54.840 0.017 0.000 0.818 190 L CB 1.917 44.039 42.059 0.105 0.000 1.296 190 L HN 0.774 nan 8.230 nan 0.000 0.427 191 K N 0.693 121.136 120.400 0.072 0.000 2.495 191 K HA 0.380 4.593 4.320 -0.179 0.000 0.268 191 K C -1.143 175.441 176.600 -0.027 0.000 1.008 191 K CA -1.018 55.312 56.287 0.073 0.000 0.882 191 K CB 2.079 34.602 32.500 0.039 0.000 1.443 191 K HN 0.503 nan 8.250 nan 0.000 0.447 192 Q N 1.903 121.621 119.800 -0.137 0.000 2.263 192 Q HA -0.118 4.115 4.340 -0.179 0.000 0.289 192 Q C -0.444 175.353 176.000 -0.338 0.000 1.061 192 Q CA 0.918 56.386 55.803 -0.558 0.000 0.927 192 Q CB -0.010 28.332 28.738 -0.660 0.000 1.154 192 Q HN 0.657 nan 8.270 nan 0.000 0.378 193 H N -0.137 118.736 119.070 -0.328 0.000 3.631 193 H HA -0.175 4.335 4.556 -0.076 0.000 0.202 193 H C -1.010 174.230 175.328 -0.147 0.000 1.029 193 H CA 1.012 56.915 56.048 -0.242 0.000 1.208 193 H CB -1.541 28.099 29.762 -0.202 0.000 1.124 193 H HN 0.346 nan 8.280 nan 0.000 0.329 194 V N 2.042 121.938 119.914 -0.029 0.000 2.350 194 V HA 0.220 4.233 4.120 -0.179 0.000 0.285 194 V C 1.348 177.440 176.094 -0.004 0.000 1.014 194 V CA 0.025 62.323 62.300 -0.004 0.000 0.831 194 V CB 1.802 33.630 31.823 0.008 0.000 1.000 194 V HN 0.234 nan 8.190 nan 0.000 0.433 195 I N 1.946 122.515 120.570 -0.002 0.000 3.968 195 I HA 0.217 4.279 4.170 -0.179 0.000 0.328 195 I C 0.853 176.931 176.117 -0.064 0.000 1.290 195 I CA 0.476 61.783 61.300 0.012 0.000 1.163 195 I CB 0.488 38.516 38.000 0.047 0.000 1.024 195 I HN 0.579 nan 8.210 nan 0.000 0.413 196 D N 1.763 122.099 120.400 -0.106 0.000 2.561 196 D HA 0.192 4.725 4.640 -0.179 0.000 0.232 196 D C 0.784 177.028 176.300 -0.094 0.000 1.198 196 D CA 0.051 53.893 54.000 -0.263 0.000 0.826 196 D CB -0.041 40.686 40.800 -0.122 0.000 0.992 196 D HN 0.306 nan 8.370 nan 0.000 0.490 197 G N 0.759 109.578 108.800 0.032 0.000 2.469 197 G HA2 -0.179 3.673 3.960 -0.179 0.000 0.229 197 G HA3 -0.179 3.673 3.960 -0.179 0.000 0.229 197 G C 1.047 176.070 174.900 0.204 0.000 1.222 197 G CA -0.076 45.096 45.100 0.120 0.000 0.861 197 G HN 0.097 nan 8.290 nan 0.000 0.538 198 E N 0.949 121.227 120.200 0.130 0.000 2.028 198 E HA -0.047 4.196 4.350 -0.179 0.000 0.191 198 E C 1.153 177.833 176.600 0.133 0.000 0.988 198 E CA 1.047 57.517 56.400 0.117 0.000 0.799 198 E CB -0.015 29.728 29.700 0.071 0.000 0.755 198 E HN 0.584 nan 8.360 nan 0.000 0.447 199 K N 1.085 121.577 120.400 0.153 0.000 2.350 199 K HA 0.243 4.456 4.320 -0.179 0.000 0.279 199 K C -0.083 176.685 176.600 0.280 0.000 1.027 199 K CA 0.282 56.685 56.287 0.194 0.000 0.969 199 K CB 0.919 33.589 32.500 0.283 0.000 0.954 199 K HN 0.184 nan 8.250 nan 0.000 0.474 200 T N -0.796 113.889 114.554 0.219 0.000 2.864 200 T HA 0.599 4.842 4.350 -0.179 0.000 0.299 200 T C -0.416 174.447 174.700 0.270 0.000 1.166 200 T CA -0.950 61.284 62.100 0.223 0.000 1.007 200 T CB 0.914 69.853 68.868 0.119 0.000 1.219 200 T HN 0.375 nan 8.240 nan 0.000 0.506 201 I N 1.571 122.245 120.570 0.173 0.000 2.406 201 I HA 0.529 4.592 4.170 -0.179 0.000 0.290 201 I C -0.582 175.537 176.117 0.003 0.000 0.999 201 I CA -1.093 60.257 61.300 0.083 0.000 1.124 201 I CB 1.864 39.895 38.000 0.053 0.000 1.289 201 I HN 0.646 nan 8.210 nan 0.000 0.441 202 I N 5.465 125.899 120.570 -0.227 0.000 2.498 202 I HA 0.312 4.375 4.170 -0.179 0.000 0.301 202 I C -0.382 175.726 176.117 -0.016 0.000 0.984 202 I CA -0.311 60.847 61.300 -0.237 0.000 1.204 202 I CB 1.342 38.959 38.000 -0.638 0.000 1.362 202 I HN 0.596 nan 8.210 nan 0.000 0.471 203 Q N 4.663 124.497 119.800 0.057 0.000 2.241 203 Q HA 0.177 4.410 4.340 -0.179 0.000 0.254 203 Q C -0.028 175.996 176.000 0.041 0.000 0.917 203 Q CA -0.559 55.325 55.803 0.134 0.000 0.919 203 Q CB 1.111 29.869 28.738 0.033 0.000 1.237 203 Q HN 0.655 nan 8.270 nan 0.000 0.434 204 N N 2.631 121.369 118.700 0.064 0.000 2.722 204 N HA -0.143 4.490 4.740 -0.179 0.000 0.274 204 N C -2.489 173.025 175.510 0.006 0.000 0.987 204 N CA 0.015 53.082 53.050 0.029 0.000 0.817 204 N CB -0.125 38.376 38.487 0.024 0.000 0.921 204 N HN 0.291 nan 8.380 nan 0.000 0.565 205 P HA 0.089 nan 4.420 nan 0.000 0.271 205 P C 0.010 177.310 177.300 0.000 0.000 1.218 205 P CA -0.189 62.899 63.100 -0.020 0.000 0.780 205 P CB 0.622 32.292 31.700 -0.050 0.000 0.901 206 T N -1.291 113.266 114.554 0.004 0.000 2.868 206 T HA 0.090 4.333 4.350 -0.179 0.000 0.292 206 T C 1.106 175.813 174.700 0.012 0.000 1.028 206 T CA -0.437 61.669 62.100 0.010 0.000 1.059 206 T CB 0.190 69.064 68.868 0.009 0.000 0.991 206 T HN 0.311 nan 8.240 nan 0.000 0.531 207 D N 0.301 120.709 120.400 0.013 0.000 2.172 207 D HA -0.175 4.358 4.640 -0.179 0.000 0.196 207 D C 1.911 178.220 176.300 0.015 0.000 0.999 207 D CA 1.610 55.618 54.000 0.013 0.000 0.856 207 D CB -0.084 40.722 40.800 0.011 0.000 0.934 207 D HN 0.691 nan 8.370 nan 0.000 0.453 208 Q N 1.087 120.895 119.800 0.015 0.000 2.016 208 Q HA -0.150 4.083 4.340 -0.179 0.000 0.200 208 Q C 2.054 178.070 176.000 0.025 0.000 0.978 208 Q CA 1.557 57.370 55.803 0.017 0.000 0.833 208 Q CB -0.299 28.448 28.738 0.014 0.000 0.895 208 Q HN 0.317 nan 8.270 nan 0.000 0.427 209 Q N 0.006 119.822 119.800 0.026 0.000 2.135 209 Q HA -0.172 4.061 4.340 -0.179 0.000 0.204 209 Q C 2.014 178.049 176.000 0.058 0.000 0.981 209 Q CA 1.629 57.457 55.803 0.041 0.000 0.856 209 Q CB -0.159 28.594 28.738 0.025 0.000 0.902 209 Q HN 0.348 nan 8.270 nan 0.000 0.425 210 K N 0.948 121.369 120.400 0.035 0.000 2.103 210 K HA -0.151 4.061 4.320 -0.179 0.000 0.207 210 K C 1.857 178.488 176.600 0.053 0.000 1.048 210 K CA 1.196 57.506 56.287 0.038 0.000 0.930 210 K CB -0.049 32.462 32.500 0.018 0.000 0.716 210 K HN 0.126 nan 8.250 nan 0.000 0.444 211 K N 0.328 120.751 120.400 0.039 0.000 2.296 211 K HA -0.055 4.158 4.320 -0.179 0.000 0.200 211 K C 0.852 177.473 176.600 0.035 0.000 1.048 211 K CA 0.851 57.157 56.287 0.031 0.000 0.966 211 K CB 0.254 32.766 32.500 0.020 0.000 0.754 211 K HN 0.098 nan 8.250 nan 0.000 0.466 212 D N -0.771 119.659 120.400 0.051 0.000 2.379 212 D HA -0.033 4.499 4.640 -0.179 0.000 0.208 212 D C 0.042 176.376 176.300 0.057 0.000 1.065 212 D CA 0.249 54.275 54.000 0.043 0.000 0.848 212 D CB 0.207 41.030 40.800 0.039 0.000 0.949 212 D HN 0.178 nan 8.370 nan 0.000 0.509 213 H N 1.790 120.859 119.070 -0.002 0.000 2.610 213 H HA 0.156 4.605 4.556 -0.179 0.000 0.336 213 H C -0.246 175.075 175.328 -0.011 0.000 1.087 213 H CA 0.264 56.309 56.048 -0.004 0.000 1.405 213 H CB 0.835 30.593 29.762 -0.006 0.000 1.460 213 H HN -0.070 nan 8.280 nan 0.000 0.538 214 E N 4.237 124.142 120.200 -0.492 0.000 2.259 214 E HA 0.022 4.265 4.350 -0.179 0.000 0.281 214 E C -0.073 176.375 176.600 -0.253 0.000 1.037 214 E CA -0.474 55.753 56.400 -0.289 0.000 0.854 214 E CB 1.296 30.861 29.700 -0.225 0.000 1.051 214 E HN 0.414 nan 8.360 nan 0.000 0.409 215 K N 2.633 122.975 120.400 -0.097 0.000 2.383 215 K HA 0.320 4.533 4.320 -0.179 0.000 0.286 215 K C -0.909 175.626 176.600 -0.109 0.000 1.051 215 K CA -0.135 56.112 56.287 -0.065 0.000 0.974 215 K CB 0.575 33.047 32.500 -0.047 0.000 0.968 215 K HN 0.474 nan 8.250 nan 0.000 0.475 216 A N 4.291 127.022 122.820 -0.149 0.000 2.387 216 A HA 0.539 4.752 4.320 -0.179 0.000 0.298 216 A C -1.310 176.082 177.584 -0.319 0.000 1.165 216 A CA -0.867 51.061 52.037 -0.181 0.000 0.814 216 A CB 1.048 19.968 19.000 -0.133 0.000 1.357 216 A HN 0.826 nan 8.150 nan 0.000 0.443 217 E N 0.081 120.106 120.200 -0.291 0.000 2.272 217 E HA 0.450 4.693 4.350 -0.179 0.000 0.269 217 E C -1.655 174.786 176.600 -0.265 0.000 0.877 217 E CA -0.401 55.785 56.400 -0.356 0.000 0.755 217 E CB 1.761 31.363 29.700 -0.163 0.000 1.192 217 E HN 0.466 nan 8.360 nan 0.000 0.422 218 F N 1.653 121.601 119.950 -0.004 0.000 2.495 218 F HA 0.137 4.556 4.527 -0.180 0.000 0.365 218 F C 1.076 176.909 175.800 0.057 0.000 1.090 218 F CA 0.019 58.042 58.000 0.039 0.000 1.235 218 F CB 0.547 39.516 39.000 -0.051 0.000 1.119 218 F HN 0.276 nan 8.300 nan 0.000 0.562 219 E N 1.448 121.818 120.200 0.283 0.000 2.222 219 E HA 0.443 4.685 4.350 -0.179 0.000 0.267 219 E C -0.876 175.800 176.600 0.127 0.000 0.963 219 E CA -1.125 55.371 56.400 0.161 0.000 0.837 219 E CB 2.255 32.035 29.700 0.135 0.000 1.183 219 E HN 0.251 nan 8.360 nan 0.000 0.403 220 V N 2.836 122.768 119.914 0.030 0.000 2.843 220 V HA -0.069 3.944 4.120 -0.179 0.000 0.305 220 V C 0.515 176.575 176.094 -0.058 0.000 1.065 220 V CA 0.341 62.572 62.300 -0.116 0.000 1.116 220 V CB -0.015 31.650 31.823 -0.264 0.000 0.968 220 V HN 0.795 nan 8.190 nan 0.000 0.487 221 H N 0.211 119.316 119.070 0.059 0.000 3.109 221 H HA -0.133 4.316 4.556 -0.178 0.000 0.245 221 H C 0.646 176.001 175.328 0.045 0.000 1.187 221 H CA 1.091 57.166 56.048 0.044 0.000 1.136 221 H CB -1.248 28.541 29.762 0.045 0.000 1.243 221 H HN 0.857 nan 8.280 nan 0.000 0.328 222 E N 0.117 120.407 120.200 0.150 0.000 2.280 222 E HA 0.616 4.859 4.350 -0.179 0.000 0.261 222 E C 0.132 176.734 176.600 0.003 0.000 1.088 222 E CA -0.811 55.637 56.400 0.080 0.000 0.915 222 E CB 2.028 31.822 29.700 0.156 0.000 1.141 222 E HN -0.043 nan 8.360 nan 0.000 0.433 223 V N 1.516 121.321 119.914 -0.181 0.000 2.760 223 V HA 0.375 4.388 4.120 -0.179 0.000 0.309 223 V C -1.483 174.400 176.094 -0.350 0.000 1.077 223 V CA -0.792 61.403 62.300 -0.176 0.000 0.910 223 V CB 1.146 32.840 31.823 -0.215 0.000 1.008 223 V HN 0.553 nan 8.190 nan 0.000 0.424 224 Y N 1.270 121.572 120.300 0.004 0.000 2.545 224 Y HA 0.761 5.207 4.550 -0.174 0.000 0.348 224 Y C 0.214 176.116 175.900 0.003 0.000 1.002 224 Y CA -0.870 57.244 58.100 0.024 0.000 1.039 224 Y CB 2.366 40.817 38.460 -0.015 0.000 1.271 224 Y HN 0.672 nan 8.280 nan 0.000 0.467 225 A N 2.223 125.140 122.820 0.162 0.000 2.511 225 A HA 0.601 4.814 4.320 -0.179 0.000 0.340 225 A C -1.150 176.407 177.584 -0.045 0.000 1.396 225 A CA -0.581 51.481 52.037 0.042 0.000 0.887 225 A CB -0.465 18.575 19.000 0.067 0.000 1.145 225 A HN 0.512 nan 8.150 nan 0.000 0.497 226 V N 2.657 122.405 119.914 -0.277 0.000 2.479 226 V HA 0.135 4.148 4.120 -0.179 0.000 0.281 226 V C -0.111 175.757 176.094 -0.376 0.000 1.031 226 V CA 0.089 62.175 62.300 -0.357 0.000 1.038 226 V CB 0.951 32.365 31.823 -0.681 0.000 0.981 226 V HN 0.785 nan 8.190 nan 0.000 0.478 227 D N 4.460 124.753 120.400 -0.178 0.000 2.453 227 D HA 0.387 4.920 4.640 -0.179 0.000 0.238 227 D C -0.767 175.367 176.300 -0.277 0.000 1.088 227 D CA -0.198 53.687 54.000 -0.193 0.000 0.854 227 D CB 1.837 42.562 40.800 -0.125 0.000 1.076 227 D HN 0.262 nan 8.370 nan 0.000 0.533 228 V N 5.343 125.065 119.914 -0.319 0.000 2.370 228 V HA 0.405 4.418 4.120 -0.179 0.000 0.279 228 V C 0.144 176.019 176.094 -0.365 0.000 1.029 228 V CA -0.567 61.440 62.300 -0.488 0.000 0.870 228 V CB 1.299 32.867 31.823 -0.424 0.000 0.984 228 V HN 0.446 nan 8.190 nan 0.000 0.451 229 L N 6.259 127.253 121.223 -0.381 0.000 2.388 229 L HA 0.582 4.815 4.340 -0.179 0.000 0.267 229 L C -0.726 175.988 176.870 -0.261 0.000 0.995 229 L CA -0.409 54.258 54.840 -0.287 0.000 0.864 229 L CB 1.844 43.760 42.059 -0.239 0.000 1.216 229 L HN 0.372 nan 8.230 nan 0.000 0.430 230 V N 1.455 121.230 119.914 -0.232 0.000 2.581 230 V HA 0.558 4.571 4.120 -0.179 0.000 0.303 230 V C 0.027 176.050 176.094 -0.118 0.000 1.041 230 V CA -0.442 61.755 62.300 -0.172 0.000 0.907 230 V CB 1.979 33.703 31.823 -0.166 0.000 0.994 230 V HN 0.716 nan 8.190 nan 0.000 0.442 231 S N 1.708 117.365 115.700 -0.071 0.000 2.568 231 S HA 0.418 4.781 4.470 -0.179 0.000 0.302 231 S C 1.027 175.634 174.600 0.012 0.000 1.082 231 S CA 0.077 58.256 58.200 -0.035 0.000 1.009 231 S CB 1.981 65.155 63.200 -0.043 0.000 1.069 231 S HN 0.960 nan 8.310 nan 0.000 0.500 232 S N 2.521 118.246 115.700 0.042 0.000 2.527 232 S HA 0.268 4.631 4.470 -0.179 0.000 0.222 232 S C 1.048 175.678 174.600 0.051 0.000 0.985 232 S CA 0.187 58.434 58.200 0.078 0.000 0.921 232 S CB -0.362 62.931 63.200 0.155 0.000 0.772 232 S HN 0.849 nan 8.310 nan 0.000 0.529 233 G N 1.020 109.830 108.800 0.017 0.000 2.849 233 G HA2 0.403 4.256 3.960 -0.179 0.000 0.174 233 G HA3 0.403 4.256 3.960 -0.179 0.000 0.174 233 G C 0.307 175.215 174.900 0.012 0.000 1.370 233 G CA -0.471 44.632 45.100 0.005 0.000 1.040 233 G HN 0.269 nan 8.290 nan 0.000 0.582 234 E N -0.696 119.505 120.200 0.003 0.000 2.268 234 E HA 0.111 4.354 4.350 -0.179 0.000 0.195 234 E C 1.625 178.232 176.600 0.010 0.000 0.995 234 E CA 0.735 57.140 56.400 0.009 0.000 0.836 234 E CB -0.063 29.638 29.700 0.002 0.000 0.763 234 E HN 0.816 nan 8.360 nan 0.000 0.491 235 G N 1.456 110.254 108.800 -0.003 0.000 2.149 235 G HA2 -0.280 3.573 3.960 -0.179 0.000 0.235 235 G HA3 -0.280 3.573 3.960 -0.179 0.000 0.235 235 G C -0.227 174.663 174.900 -0.016 0.000 1.018 235 G CA 0.089 45.181 45.100 -0.013 0.000 0.728 235 G HN 0.120 nan 8.290 nan 0.000 0.508 236 K N 0.480 120.872 120.400 -0.014 0.000 2.449 236 K HA 0.647 4.860 4.320 -0.179 0.000 0.257 236 K C 0.361 176.954 176.600 -0.012 0.000 0.989 236 K CA -0.012 56.268 56.287 -0.011 0.000 0.916 236 K CB 1.781 34.279 32.500 -0.004 0.000 1.136 236 K HN 0.486 nan 8.250 nan 0.000 0.439 237 A N 3.975 126.785 122.820 -0.017 0.000 2.366 237 A HA 0.288 4.501 4.320 -0.179 0.000 0.272 237 A C -0.394 177.198 177.584 0.013 0.000 1.135 237 A CA -0.188 51.843 52.037 -0.011 0.000 0.804 237 A CB 0.316 19.295 19.000 -0.036 0.000 1.064 237 A HN 0.645 nan 8.150 nan 0.000 0.499 238 K N 1.512 121.936 120.400 0.041 0.000 2.328 238 K HA 0.310 4.523 4.320 -0.179 0.000 0.246 238 K C -1.039 175.617 176.600 0.094 0.000 0.955 238 K CA -0.905 55.412 56.287 0.049 0.000 0.817 238 K CB 1.885 34.405 32.500 0.033 0.000 1.208 238 K HN 0.809 nan 8.250 nan 0.000 0.432 239 D N 0.854 121.299 120.400 0.075 0.000 2.341 239 D HA 0.323 4.856 4.640 -0.179 0.000 0.245 239 D C -0.755 175.595 176.300 0.084 0.000 1.106 239 D CA 0.179 54.239 54.000 0.100 0.000 0.905 239 D CB 1.494 42.332 40.800 0.062 0.000 1.202 239 D HN 0.587 nan 8.370 nan 0.000 0.426 240 A N 2.002 124.886 122.820 0.106 0.000 3.184 240 A HA 0.611 4.824 4.320 -0.179 0.000 0.206 240 A C 1.099 178.684 177.584 0.002 0.000 1.262 240 A CA 0.129 52.154 52.037 -0.021 0.000 0.891 240 A CB 0.287 19.136 19.000 -0.252 0.000 1.526 240 A HN 0.512 nan 8.150 nan 0.000 0.508 241 G N -1.068 107.709 108.800 -0.038 0.000 2.650 241 G HA2 0.199 4.051 3.960 -0.179 0.000 0.214 241 G HA3 0.199 4.051 3.960 -0.179 0.000 0.214 241 G C 0.700 175.626 174.900 0.044 0.000 1.136 241 G CA 0.594 45.694 45.100 -0.001 0.000 0.789 241 G HN 0.609 nan 8.290 nan 0.000 0.536 242 Q N 0.901 120.753 119.800 0.087 0.000 2.333 242 Q HA 0.122 4.355 4.340 -0.179 0.000 0.299 242 Q C 0.421 176.493 176.000 0.120 0.000 1.067 242 Q CA 0.434 56.333 55.803 0.160 0.000 0.943 242 Q CB 0.294 29.225 28.738 0.322 0.000 1.233 242 Q HN 0.332 nan 8.270 nan 0.000 0.401 243 R N 2.180 122.739 120.500 0.099 0.000 2.308 243 R HA 0.262 4.495 4.340 -0.179 0.000 0.305 243 R C -0.328 176.004 176.300 0.053 0.000 1.053 243 R CA -0.381 55.761 56.100 0.070 0.000 0.957 243 R CB 0.781 31.116 30.300 0.058 0.000 1.022 243 R HN 0.550 nan 8.270 nan 0.000 0.461 244 T N 1.988 116.563 114.554 0.035 0.000 2.799 244 T HA 0.033 4.276 4.350 -0.179 0.000 0.296 244 T C 1.230 175.908 174.700 -0.037 0.000 0.947 244 T CA 0.195 62.261 62.100 -0.058 0.000 1.141 244 T CB 0.709 69.471 68.868 -0.177 0.000 0.891 244 T HN 0.712 nan 8.240 nan 0.000 0.533 245 T N 0.494 114.998 114.554 -0.084 0.000 3.040 245 T HA 0.403 4.646 4.350 -0.179 0.000 0.266 245 T C 0.371 175.021 174.700 -0.084 0.000 1.005 245 T CA -0.206 61.886 62.100 -0.012 0.000 0.906 245 T CB -0.027 68.813 68.868 -0.047 0.000 1.082 245 T HN 0.469 nan 8.240 nan 0.000 0.531 246 I N 1.558 121.940 120.570 -0.313 0.000 2.436 246 I HA 0.561 4.623 4.170 -0.179 0.000 0.289 246 I C -1.283 174.441 176.117 -0.654 0.000 1.010 246 I CA -1.297 59.719 61.300 -0.474 0.000 1.098 246 I CB 1.742 39.390 38.000 -0.586 0.000 1.266 246 I HN 0.084 nan 8.210 nan 0.000 0.434 247 Y N 4.474 124.360 120.300 -0.691 0.000 2.576 247 Y HA 0.552 4.991 4.550 -0.184 0.000 0.346 247 Y C -0.313 175.170 175.900 -0.694 0.000 1.018 247 Y CA -0.943 56.831 58.100 -0.543 0.000 1.050 247 Y CB 2.170 40.346 38.460 -0.474 0.000 1.280 247 Y HN 0.338 nan 8.280 nan 0.000 0.474 248 K N 2.056 122.498 120.400 0.069 0.000 2.482 248 K HA 0.468 4.681 4.320 -0.179 0.000 0.251 248 K C -1.147 175.624 176.600 0.286 0.000 0.936 248 K CA -0.915 55.473 56.287 0.169 0.000 0.791 248 K CB 1.848 34.565 32.500 0.361 0.000 1.213 248 K HN 0.831 nan 8.250 nan 0.000 0.428 249 R N 2.661 123.358 120.500 0.329 0.000 2.438 249 R HA 0.031 4.264 4.340 -0.179 0.000 0.287 249 R C -0.796 175.642 176.300 0.230 0.000 1.077 249 R CA -0.133 56.159 56.100 0.320 0.000 1.034 249 R CB 0.682 31.124 30.300 0.237 0.000 0.993 249 R HN 0.557 nan 8.270 nan 0.000 0.459 250 D N 6.297 126.839 120.400 0.236 0.000 2.467 250 D HA 0.151 4.684 4.640 -0.179 0.000 0.220 250 D C -1.557 174.841 176.300 0.164 0.000 1.103 250 D CA -2.278 51.822 54.000 0.167 0.000 0.886 250 D CB 1.641 42.528 40.800 0.143 0.000 1.025 250 D HN 0.441 nan 8.370 nan 0.000 0.514 251 P HA -0.116 nan 4.420 nan 0.000 0.228 251 P C 0.896 178.249 177.300 0.088 0.000 1.151 251 P CA 0.561 63.719 63.100 0.096 0.000 0.770 251 P CB 0.227 31.957 31.700 0.050 0.000 0.786 252 S N -2.137 113.614 115.700 0.084 0.000 2.575 252 S HA 0.149 4.512 4.470 -0.179 0.000 0.215 252 S C 0.729 175.377 174.600 0.080 0.000 0.966 252 S CA -0.207 58.035 58.200 0.070 0.000 0.911 252 S CB -0.324 62.909 63.200 0.056 0.000 0.780 252 S HN 0.098 nan 8.310 nan 0.000 0.514 253 K N 0.852 121.315 120.400 0.105 0.000 2.316 253 K HA 0.537 4.750 4.320 -0.179 0.000 0.251 253 K C -0.912 175.769 176.600 0.135 0.000 0.934 253 K CA -0.532 55.820 56.287 0.108 0.000 0.802 253 K CB 1.913 34.475 32.500 0.103 0.000 1.171 253 K HN 0.181 nan 8.250 nan 0.000 0.426 254 Q N 2.018 121.891 119.800 0.122 0.000 2.379 254 Q HA 0.415 4.648 4.340 -0.179 0.000 0.278 254 Q C -2.082 174.011 176.000 0.155 0.000 1.068 254 Q CA -0.894 54.982 55.803 0.121 0.000 0.816 254 Q CB 2.070 30.867 28.738 0.098 0.000 1.387 254 Q HN 0.646 nan 8.270 nan 0.000 0.413 255 Y N -0.374 119.884 120.300 -0.071 0.000 2.565 255 Y HA 0.499 4.940 4.550 -0.183 0.000 0.330 255 Y C -0.949 174.857 175.900 -0.156 0.000 1.150 255 Y CA -0.414 57.621 58.100 -0.108 0.000 1.055 255 Y CB 1.789 40.167 38.460 -0.136 0.000 1.337 255 Y HN 0.658 nan 8.280 nan 0.000 0.457 256 G N 5.878 113.992 108.800 -1.144 0.000 2.519 256 G HA2 0.417 4.269 3.960 -0.179 0.000 0.306 256 G HA3 0.417 4.269 3.960 -0.179 0.000 0.306 256 G C -0.671 173.640 174.900 -0.981 0.000 0.965 256 G CA -0.487 44.106 45.100 -0.845 0.000 1.291 256 G HN 0.672 nan 8.290 nan 0.000 0.450 257 L N 2.692 123.618 121.223 -0.494 0.000 2.455 257 L HA 0.105 4.338 4.340 -0.179 0.000 0.272 257 L C 1.454 178.208 176.870 -0.193 0.000 1.174 257 L CA -0.616 54.066 54.840 -0.263 0.000 0.869 257 L CB 0.813 42.783 42.059 -0.149 0.000 1.130 257 L HN 0.443 nan 8.230 nan 0.000 0.474 258 K N 2.795 123.127 120.400 -0.113 0.000 2.005 258 K HA 0.098 4.311 4.320 -0.179 0.000 0.206 258 K C 0.655 177.231 176.600 -0.039 0.000 1.044 258 K CA 1.031 57.277 56.287 -0.068 0.000 0.942 258 K CB -0.062 32.427 32.500 -0.017 0.000 0.727 258 K HN 0.536 nan 8.250 nan 0.000 0.439 259 M N 2.011 121.599 119.600 -0.020 0.000 2.248 259 M HA -0.012 4.361 4.480 -0.179 0.000 0.345 259 M C 1.439 177.737 176.300 -0.003 0.000 1.243 259 M CA 0.045 55.340 55.300 -0.008 0.000 1.090 259 M CB 0.514 33.112 32.600 -0.003 0.000 1.683 259 M HN -0.092 nan 8.290 nan 0.000 0.450 260 K N 1.804 122.206 120.400 0.002 0.000 2.057 260 K HA -0.094 4.119 4.320 -0.179 0.000 0.206 260 K C 1.537 178.157 176.600 0.034 0.000 1.050 260 K CA 2.011 58.306 56.287 0.013 0.000 0.935 260 K CB -0.154 32.352 32.500 0.010 0.000 0.715 260 K HN 0.758 nan 8.250 nan 0.000 0.439 261 T N 0.082 114.653 114.554 0.029 0.000 2.788 261 T HA -0.080 4.163 4.350 -0.179 0.000 0.268 261 T C 1.875 176.626 174.700 0.084 0.000 1.044 261 T CA 1.564 63.691 62.100 0.045 0.000 1.139 261 T CB -0.284 68.589 68.868 0.007 0.000 0.867 261 T HN 0.224 nan 8.240 nan 0.000 0.454 262 S N 1.159 116.895 115.700 0.060 0.000 2.368 262 S HA -0.060 4.303 4.470 -0.179 0.000 0.224 262 S C 2.209 176.914 174.600 0.175 0.000 1.029 262 S CA 0.948 59.206 58.200 0.098 0.000 0.988 262 S CB -0.146 63.071 63.200 0.027 0.000 0.838 262 S HN 0.482 nan 8.310 nan 0.000 0.462 263 R N 1.458 122.024 120.500 0.110 0.000 2.073 263 R HA 0.030 4.263 4.340 -0.179 0.000 0.234 263 R C 2.580 178.978 176.300 0.163 0.000 1.134 263 R CA 1.316 57.492 56.100 0.128 0.000 0.952 263 R CB -0.556 29.780 30.300 0.059 0.000 0.850 263 R HN 0.388 nan 8.270 nan 0.000 0.433 264 A N 0.724 123.624 122.820 0.134 0.000 1.933 264 A HA -0.180 4.033 4.320 -0.179 0.000 0.218 264 A C 1.983 179.662 177.584 0.158 0.000 1.175 264 A CA 1.114 53.222 52.037 0.118 0.000 0.628 264 A CB -0.581 18.478 19.000 0.099 0.000 0.814 264 A HN 0.390 nan 8.150 nan 0.000 0.444 265 F N -1.010 118.984 119.950 0.074 0.000 2.186 265 F HA -0.058 4.375 4.527 -0.158 0.000 0.299 265 F C 1.787 177.671 175.800 0.141 0.000 1.090 265 F CA 1.457 59.499 58.000 0.069 0.000 1.307 265 F CB -0.320 38.670 39.000 -0.017 0.000 1.019 265 F HN 0.246 nan 8.300 nan 0.000 0.489 266 F N 0.327 120.266 119.950 -0.018 0.000 2.259 266 F HA -0.065 4.388 4.527 -0.124 0.000 0.298 266 F C 2.494 178.224 175.800 -0.116 0.000 1.088 266 F CA 1.437 59.389 58.000 -0.081 0.000 1.358 266 F CB -0.806 38.226 39.000 0.054 0.000 1.040 266 F HN -0.090 nan 8.300 nan 0.000 0.505 267 S N -0.344 115.339 115.700 -0.027 0.000 2.368 267 S HA -0.201 4.162 4.470 -0.179 0.000 0.224 267 S C 1.994 176.470 174.600 -0.207 0.000 1.029 267 S CA 1.264 59.395 58.200 -0.116 0.000 0.988 267 S CB -0.343 62.838 63.200 -0.032 0.000 0.838 267 S HN 0.479 nan 8.310 nan 0.000 0.462 268 E N 0.460 120.550 120.200 -0.185 0.000 2.153 268 E HA -0.114 4.129 4.350 -0.179 0.000 0.194 268 E C 1.877 178.256 176.600 -0.368 0.000 0.988 268 E CA 0.890 57.155 56.400 -0.225 0.000 0.811 268 E CB 0.058 29.711 29.700 -0.078 0.000 0.746 268 E HN 0.261 nan 8.360 nan 0.000 0.466 269 V N 1.109 120.772 119.914 -0.417 0.000 2.270 269 V HA -0.231 3.782 4.120 -0.179 0.000 0.245 269 V C 2.029 177.894 176.094 -0.382 0.000 1.043 269 V CA 1.906 63.949 62.300 -0.429 0.000 1.014 269 V CB -0.429 31.087 31.823 -0.511 0.000 0.645 269 V HN 0.262 nan 8.190 nan 0.000 0.447 270 E N -0.205 119.720 120.200 -0.458 0.000 2.118 270 E HA -0.269 3.973 4.350 -0.179 0.000 0.195 270 E C 2.418 178.845 176.600 -0.289 0.000 0.992 270 E CA 1.409 57.585 56.400 -0.373 0.000 0.804 270 E CB -0.160 29.303 29.700 -0.394 0.000 0.741 270 E HN 0.455 nan 8.360 nan 0.000 0.458 271 R N 0.907 121.223 120.500 -0.307 0.000 2.062 271 R HA -0.049 4.184 4.340 -0.179 0.000 0.226 271 R C 2.215 178.297 176.300 -0.363 0.000 1.125 271 R CA 1.014 56.945 56.100 -0.282 0.000 0.966 271 R CB 0.099 30.250 30.300 -0.249 0.000 0.861 271 R HN -0.014 nan 8.270 nan 0.000 0.433 272 R N -0.843 119.317 120.500 -0.566 0.000 2.057 272 R HA -0.019 4.214 4.340 -0.179 0.000 0.229 272 R C 1.619 177.378 176.300 -0.902 0.000 1.136 272 R CA 1.802 57.359 56.100 -0.905 0.000 0.952 272 R CB -0.047 29.343 30.300 -1.517 0.000 0.848 272 R HN 0.257 nan 8.270 nan 0.000 0.430 273 F N -0.685 119.142 119.950 -0.204 0.000 2.706 273 F HA 0.237 4.645 4.527 -0.199 0.000 0.308 273 F C 0.842 176.600 175.800 -0.071 0.000 1.095 273 F CA -0.237 57.706 58.000 -0.094 0.000 1.244 273 F CB 0.244 39.221 39.000 -0.038 0.000 1.063 273 F HN -0.045 nan 8.300 nan 0.000 0.582 274 D N 1.734 122.120 120.400 -0.023 0.000 4.259 274 D HA -0.359 4.174 4.640 -0.179 0.000 0.150 274 D C 1.322 177.633 176.300 0.019 0.000 0.731 274 D CA 2.312 56.276 54.000 -0.059 0.000 1.138 274 D CB -1.170 39.573 40.800 -0.095 0.000 0.540 274 D HN 0.176 nan 8.370 nan 0.000 0.507 275 A N -0.375 122.465 122.820 0.034 0.000 2.508 275 A HA 0.389 4.602 4.320 -0.179 0.000 0.257 275 A C 0.611 178.255 177.584 0.099 0.000 1.226 275 A CA -0.033 52.048 52.037 0.073 0.000 0.947 275 A CB 0.126 19.146 19.000 0.033 0.000 1.079 275 A HN 0.274 nan 8.150 nan 0.000 0.531 276 M N 1.011 120.676 119.600 0.109 0.000 2.235 276 M HA 0.296 4.669 4.480 -0.179 0.000 0.351 276 M C -2.643 173.709 176.300 0.086 0.000 1.178 276 M CA -2.533 52.811 55.300 0.073 0.000 1.143 276 M CB -0.067 32.562 32.600 0.049 0.000 1.530 276 M HN -0.121 nan 8.290 nan 0.000 0.461 277 P HA 0.145 nan 4.420 nan 0.000 0.267 277 P C -1.205 175.873 177.300 -0.370 0.000 1.200 277 P CA 0.232 63.107 63.100 -0.375 0.000 0.772 277 P CB 0.322 31.596 31.700 -0.711 0.000 0.855 278 F N -0.579 119.088 119.950 -0.472 0.000 2.662 278 F HA 0.848 5.260 4.527 -0.191 0.000 0.312 278 F C -1.324 174.235 175.800 -0.401 0.000 1.113 278 F CA -1.750 55.866 58.000 -0.640 0.000 0.951 278 F CB 0.925 39.151 39.000 -1.289 0.000 1.344 278 F HN 0.270 nan 8.300 nan 0.000 0.462 279 A N 1.973 124.749 122.820 -0.073 0.000 2.317 279 A HA 0.606 4.819 4.320 -0.179 0.000 0.327 279 A C 0.437 178.220 177.584 0.331 0.000 1.178 279 A CA -0.853 51.199 52.037 0.024 0.000 0.817 279 A CB 0.962 19.926 19.000 -0.059 0.000 1.189 279 A HN 1.052 nan 8.150 nan 0.000 0.489 280 L N 1.277 122.709 121.223 0.349 0.000 2.261 280 L HA -0.146 4.087 4.340 -0.179 0.000 0.216 280 L C 2.598 179.712 176.870 0.406 0.000 1.114 280 L CA 1.175 56.277 54.840 0.436 0.000 0.777 280 L CB -0.263 41.944 42.059 0.245 0.000 0.910 280 L HN 0.927 nan 8.230 nan 0.000 0.440 281 R N 0.361 121.006 120.500 0.242 0.000 2.241 281 R HA -0.127 4.105 4.340 -0.179 0.000 0.224 281 R C 2.000 178.419 176.300 0.198 0.000 1.101 281 R CA 0.962 57.167 56.100 0.176 0.000 0.995 281 R CB -0.061 30.291 30.300 0.087 0.000 0.870 281 R HN 0.343 nan 8.270 nan 0.000 0.463 282 A N -0.000 122.965 122.820 0.241 0.000 2.239 282 A HA 0.045 4.257 4.320 -0.179 0.000 0.209 282 A C -0.130 177.427 177.584 -0.046 0.000 1.171 282 A CA 0.331 52.427 52.037 0.097 0.000 0.768 282 A CB -0.011 19.025 19.000 0.061 0.000 0.790 282 A HN 0.136 nan 8.150 nan 0.000 0.478 283 F N -1.592 118.447 119.950 0.148 0.000 2.443 283 F HA 0.554 4.968 4.527 -0.188 0.000 0.335 283 F C 1.474 177.329 175.800 0.093 0.000 1.104 283 F CA -0.242 57.836 58.000 0.130 0.000 1.013 283 F CB 1.096 40.208 39.000 0.187 0.000 1.136 283 F HN 0.240 nan 8.300 nan 0.000 0.470 284 E N 1.138 121.461 120.200 0.204 0.000 2.033 284 E HA -0.201 4.042 4.350 -0.179 0.000 0.199 284 E C 0.627 177.311 176.600 0.139 0.000 1.011 284 E CA 1.889 58.369 56.400 0.133 0.000 0.815 284 E CB -0.481 29.271 29.700 0.088 0.000 0.755 284 E HN 0.583 nan 8.360 nan 0.000 0.451 285 D N -0.222 120.272 120.400 0.157 0.000 2.347 285 D HA 0.079 4.612 4.640 -0.179 0.000 0.235 285 D C 0.750 177.117 176.300 0.113 0.000 1.149 285 D CA 0.008 54.075 54.000 0.112 0.000 0.850 285 D CB 1.180 42.034 40.800 0.090 0.000 1.061 285 D HN 0.476 nan 8.370 nan 0.000 0.487 286 E N 3.472 123.723 120.200 0.084 0.000 2.028 286 E HA -0.254 3.988 4.350 -0.179 0.000 0.191 286 E C 1.969 178.568 176.600 -0.001 0.000 0.988 286 E CA 1.505 57.940 56.400 0.058 0.000 0.799 286 E CB 0.167 29.898 29.700 0.053 0.000 0.755 286 E HN 0.468 nan 8.360 nan 0.000 0.447 287 K N 1.694 122.093 120.400 -0.002 0.000 2.089 287 K HA -0.244 3.968 4.320 -0.179 0.000 0.210 287 K C 1.966 178.527 176.600 -0.064 0.000 1.048 287 K CA 2.054 58.324 56.287 -0.028 0.000 0.926 287 K CB -0.798 31.695 32.500 -0.012 0.000 0.714 287 K HN 0.178 nan 8.250 nan 0.000 0.448 288 K N -0.518 119.856 120.400 -0.043 0.000 2.026 288 K HA 0.002 4.215 4.320 -0.179 0.000 0.208 288 K C 2.710 179.192 176.600 -0.198 0.000 1.048 288 K CA 1.080 57.327 56.287 -0.065 0.000 0.929 288 K CB -0.382 32.127 32.500 0.015 0.000 0.713 288 K HN 0.414 nan 8.250 nan 0.000 0.439 289 A N 1.813 124.504 122.820 -0.215 0.000 1.865 289 A HA -0.266 3.946 4.320 -0.179 0.000 0.217 289 A C 2.478 179.671 177.584 -0.653 0.000 1.191 289 A CA 2.688 54.410 52.037 -0.526 0.000 0.623 289 A CB -1.127 17.675 19.000 -0.330 0.000 0.826 289 A HN 0.405 nan 8.150 nan 0.000 0.444 290 R N -0.682 119.619 120.500 -0.332 0.000 2.103 290 R HA -0.100 4.132 4.340 -0.179 0.000 0.242 290 R C 2.251 178.372 176.300 -0.300 0.000 1.142 290 R CA 2.278 58.220 56.100 -0.263 0.000 0.960 290 R CB -1.264 28.961 30.300 -0.125 0.000 0.858 290 R HN 0.744 nan 8.270 nan 0.000 0.439 291 M N -0.102 119.337 119.600 -0.268 0.000 2.132 291 M HA -0.003 4.370 4.480 -0.179 0.000 0.263 291 M C 2.454 178.582 176.300 -0.287 0.000 1.065 291 M CA 2.047 57.218 55.300 -0.215 0.000 1.122 291 M CB -0.144 32.371 32.600 -0.141 0.000 1.365 291 M HN 0.415 nan 8.290 nan 0.000 0.411 292 G N -0.991 107.522 108.800 -0.478 0.000 2.534 292 G HA2 -0.058 3.795 3.960 -0.179 0.000 0.217 292 G HA3 -0.058 3.795 3.960 -0.179 0.000 0.217 292 G C 1.251 175.792 174.900 -0.597 0.000 1.128 292 G CA 0.637 45.428 45.100 -0.515 0.000 0.784 292 G HN 0.395 nan 8.290 nan 0.000 0.542 293 V N 0.675 120.131 119.914 -0.764 0.000 2.453 293 V HA -0.146 3.867 4.120 -0.179 0.000 0.247 293 V C 2.951 178.893 176.094 -0.253 0.000 1.048 293 V CA 1.212 63.193 62.300 -0.532 0.000 1.049 293 V CB -0.246 31.206 31.823 -0.619 0.000 0.672 293 V HN 0.240 nan 8.190 nan 0.000 0.457 294 V N 0.448 120.242 119.914 -0.199 0.000 2.231 294 V HA -0.388 3.624 4.120 -0.179 0.000 0.250 294 V C 2.457 178.532 176.094 -0.031 0.000 1.058 294 V CA 2.723 64.969 62.300 -0.091 0.000 1.022 294 V CB -0.682 31.096 31.823 -0.076 0.000 0.640 294 V HN 0.704 nan 8.190 nan 0.000 0.445 295 E N -0.998 119.194 120.200 -0.014 0.000 2.107 295 E HA -0.195 4.048 4.350 -0.179 0.000 0.191 295 E C 2.216 178.882 176.600 0.110 0.000 0.982 295 E CA 1.614 58.060 56.400 0.077 0.000 0.809 295 E CB -0.131 29.602 29.700 0.056 0.000 0.756 295 E HN 0.689 nan 8.360 nan 0.000 0.459 296 C N 0.585 119.905 119.300 0.034 0.000 2.432 296 C HA -0.007 4.346 4.460 -0.179 0.000 0.277 296 C C 2.878 177.910 174.990 0.070 0.000 1.249 296 C CA 0.959 59.995 59.018 0.031 0.000 1.725 296 C CB -1.034 26.782 27.740 0.125 0.000 2.028 296 C HN 0.619 nan 8.230 nan 0.000 0.477 297 A N 0.276 123.126 122.820 0.051 0.000 2.015 297 A HA -0.202 4.011 4.320 -0.179 0.000 0.219 297 A C 2.210 179.820 177.584 0.044 0.000 1.163 297 A CA 1.884 53.969 52.037 0.080 0.000 0.646 297 A CB -0.561 18.494 19.000 0.091 0.000 0.806 297 A HN 0.719 nan 8.150 nan 0.000 0.448 298 K N -0.929 119.482 120.400 0.018 0.000 2.097 298 K HA -0.162 4.051 4.320 -0.179 0.000 0.205 298 K C 0.752 177.221 176.600 -0.220 0.000 1.050 298 K CA 1.461 57.699 56.287 -0.082 0.000 0.938 298 K CB -0.185 32.265 32.500 -0.083 0.000 0.718 298 K HN 0.599 nan 8.250 nan 0.000 0.442 299 H N 0.803 119.789 119.070 -0.141 0.000 2.537 299 H HA 0.179 4.627 4.556 -0.179 0.000 0.295 299 H C -0.559 174.698 175.328 -0.118 0.000 1.054 299 H CA 0.355 56.267 56.048 -0.226 0.000 1.156 299 H CB 0.244 29.748 29.762 -0.430 0.000 1.468 299 H HN 0.295 nan 8.280 nan 0.000 0.551 300 E N -0.481 119.727 120.200 0.014 0.000 2.883 300 E HA -0.273 3.970 4.350 -0.179 0.000 0.271 300 E C 0.712 177.366 176.600 0.091 0.000 1.049 300 E CA 0.355 56.782 56.400 0.043 0.000 0.817 300 E CB -1.459 28.251 29.700 0.016 0.000 1.407 300 E HN 0.560 nan 8.360 nan 0.000 0.434 301 L N -0.293 120.988 121.223 0.097 0.000 2.156 301 L HA 0.011 4.244 4.340 -0.179 0.000 0.208 301 L C 1.183 178.217 176.870 0.274 0.000 1.095 301 L CA 0.987 55.907 54.840 0.134 0.000 0.770 301 L CB 0.010 42.011 42.059 -0.097 0.000 0.914 301 L HN 0.136 nan 8.230 nan 0.000 0.439 302 L N -0.059 121.318 121.223 0.256 0.000 2.322 302 L HA 0.330 4.562 4.340 -0.179 0.000 0.281 302 L C -0.483 176.552 176.870 0.274 0.000 1.014 302 L CA -0.406 54.632 54.840 0.329 0.000 0.815 302 L CB 1.799 44.072 42.059 0.356 0.000 1.247 302 L HN 0.066 nan 8.230 nan 0.000 0.421 303 Q N 4.932 124.877 119.800 0.241 0.000 2.278 303 Q HA 0.391 4.624 4.340 -0.179 0.000 0.257 303 Q C -2.373 173.666 176.000 0.066 0.000 0.928 303 Q CA -1.753 54.109 55.803 0.098 0.000 0.932 303 Q CB 1.970 30.713 28.738 0.008 0.000 1.221 303 Q HN 0.302 nan 8.270 nan 0.000 0.434 304 P HA 0.277 nan 4.420 nan 0.000 0.285 304 P C -1.147 175.910 177.300 -0.406 0.000 1.269 304 P CA -0.529 62.367 63.100 -0.340 0.000 0.844 304 P CB 0.856 32.384 31.700 -0.287 0.000 1.094 305 F N 0.996 120.651 119.950 -0.492 0.000 2.443 305 F HA 0.322 4.739 4.527 -0.185 0.000 0.369 305 F C 0.640 176.272 175.800 -0.281 0.000 1.090 305 F CA -0.472 57.250 58.000 -0.464 0.000 1.129 305 F CB 0.065 38.572 39.000 -0.822 0.000 1.367 305 F HN 0.137 nan 8.300 nan 0.000 0.465 306 N N 0.542 119.262 118.700 0.033 0.000 2.482 306 N HA 0.309 4.942 4.740 -0.179 0.000 0.260 306 N C -0.779 174.870 175.510 0.230 0.000 1.236 306 N CA -0.501 52.603 53.050 0.091 0.000 0.938 306 N CB 0.900 39.421 38.487 0.057 0.000 1.128 306 N HN 0.152 nan 8.380 nan 0.000 0.448 307 V N 2.292 122.310 119.914 0.173 0.000 2.372 307 V HA 0.163 4.176 4.120 -0.179 0.000 0.261 307 V C 0.230 176.385 176.094 0.102 0.000 1.055 307 V CA -0.329 62.062 62.300 0.151 0.000 0.930 307 V CB -0.659 31.307 31.823 0.238 0.000 1.031 307 V HN 0.438 nan 8.190 nan 0.000 0.479 308 L N 5.382 126.580 121.223 -0.042 0.000 2.399 308 L HA 0.617 4.849 4.340 -0.179 0.000 0.265 308 L C -0.762 175.983 176.870 -0.209 0.000 1.089 308 L CA -0.545 54.280 54.840 -0.026 0.000 0.802 308 L CB 1.090 43.117 42.059 -0.053 0.000 1.180 308 L HN 0.457 nan 8.230 nan 0.000 0.454 309 Y N -0.434 119.839 120.300 -0.046 0.000 2.553 309 Y HA 0.405 4.848 4.550 -0.178 0.000 0.347 309 Y C -0.035 175.820 175.900 -0.075 0.000 1.019 309 Y CA -0.825 57.232 58.100 -0.071 0.000 1.032 309 Y CB 1.957 40.377 38.460 -0.066 0.000 1.284 309 Y HN 0.424 nan 8.280 nan 0.000 0.466 310 E N 1.173 121.412 120.200 0.065 0.000 2.239 310 E HA 0.437 4.680 4.350 -0.179 0.000 0.261 310 E C -0.580 176.019 176.600 -0.001 0.000 1.016 310 E CA -0.956 55.444 56.400 -0.001 0.000 0.882 310 E CB 1.224 30.891 29.700 -0.056 0.000 1.190 310 E HN 0.608 nan 8.360 nan 0.000 0.415 311 R N 1.008 121.488 120.500 -0.033 0.000 2.756 311 R HA 0.001 4.234 4.340 -0.179 0.000 0.264 311 R C 0.267 176.516 176.300 -0.085 0.000 1.026 311 R CA 0.385 56.454 56.100 -0.050 0.000 1.121 311 R CB 0.252 30.521 30.300 -0.052 0.000 0.999 311 R HN 0.382 nan 8.270 nan 0.000 0.449 312 E N 0.073 120.221 120.200 -0.086 0.000 2.392 312 E HA 0.046 4.289 4.350 -0.179 0.000 0.264 312 E C 0.881 177.388 176.600 -0.156 0.000 1.024 312 E CA 0.856 57.186 56.400 -0.115 0.000 0.903 312 E CB 0.775 30.421 29.700 -0.089 0.000 0.963 312 E HN 0.834 nan 8.360 nan 0.000 0.432 313 G N 2.528 111.181 108.800 -0.245 0.000 2.279 313 G HA2 -0.198 3.655 3.960 -0.179 0.000 0.223 313 G HA3 -0.198 3.655 3.960 -0.179 0.000 0.223 313 G C 0.218 174.809 174.900 -0.514 0.000 1.015 313 G CA -0.253 44.668 45.100 -0.298 0.000 0.621 313 G HN 0.467 nan 8.290 nan 0.000 0.506 314 E N -0.040 119.895 120.200 -0.441 0.000 2.314 314 E HA 0.730 4.973 4.350 -0.179 0.000 0.262 314 E C -0.468 175.727 176.600 -0.676 0.000 1.093 314 E CA -0.348 55.798 56.400 -0.424 0.000 0.908 314 E CB 0.682 30.276 29.700 -0.177 0.000 1.091 314 E HN 0.262 nan 8.360 nan 0.000 0.425 315 F N -0.715 119.200 119.950 -0.059 0.000 2.563 315 F HA 0.438 4.858 4.527 -0.179 0.000 0.316 315 F C -0.221 175.509 175.800 -0.117 0.000 1.076 315 F CA -1.070 56.875 58.000 -0.092 0.000 0.921 315 F CB 1.703 40.651 39.000 -0.087 0.000 1.209 315 F HN -0.051 nan 8.300 nan 0.000 0.462 316 V N 2.154 122.084 119.914 0.026 0.000 2.483 316 V HA 0.768 4.781 4.120 -0.179 0.000 0.297 316 V C -0.349 175.653 176.094 -0.152 0.000 1.027 316 V CA -0.829 61.420 62.300 -0.085 0.000 0.855 316 V CB 1.309 33.049 31.823 -0.138 0.000 0.995 316 V HN 0.927 nan 8.190 nan 0.000 0.424 317 A N 4.290 126.990 122.820 -0.199 0.000 2.306 317 A HA 0.898 5.111 4.320 -0.179 0.000 0.330 317 A C -0.504 176.839 177.584 -0.401 0.000 1.146 317 A CA -0.534 51.306 52.037 -0.328 0.000 0.827 317 A CB 1.630 20.439 19.000 -0.319 0.000 1.178 317 A HN 0.843 nan 8.150 nan 0.000 0.490 318 Q N 0.346 119.782 119.800 -0.608 0.000 2.340 318 Q HA 0.660 4.893 4.340 -0.179 0.000 0.276 318 Q C -2.400 173.094 176.000 -0.842 0.000 1.048 318 Q CA -0.452 55.022 55.803 -0.550 0.000 0.832 318 Q CB 1.580 30.102 28.738 -0.360 0.000 1.373 318 Q HN 0.578 nan 8.270 nan 0.000 0.409 319 F N 2.061 121.918 119.950 -0.154 0.000 2.617 319 F HA 0.461 4.881 4.527 -0.179 0.000 0.325 319 F C -0.547 175.204 175.800 -0.081 0.000 1.179 319 F CA -0.591 57.365 58.000 -0.074 0.000 0.965 319 F CB 2.045 41.002 39.000 -0.073 0.000 1.232 319 F HN 0.363 nan 8.300 nan 0.000 0.461 320 K N 4.849 125.331 120.400 0.136 0.000 2.345 320 K HA 0.717 4.930 4.320 -0.179 0.000 0.255 320 K C -1.719 174.941 176.600 0.100 0.000 0.934 320 K CA -0.512 55.760 56.287 -0.026 0.000 0.801 320 K CB 1.826 34.289 32.500 -0.062 0.000 1.137 320 K HN 0.504 nan 8.250 nan 0.000 0.424 321 F N -0.979 119.021 119.950 0.083 0.000 2.645 321 F HA 0.482 4.902 4.527 -0.178 0.000 0.310 321 F C -0.974 174.870 175.800 0.074 0.000 1.102 321 F CA -0.947 57.099 58.000 0.078 0.000 0.952 321 F CB 1.439 40.478 39.000 0.064 0.000 1.326 321 F HN 0.146 nan 8.300 nan 0.000 0.456 322 T N 2.426 117.182 114.554 0.336 0.000 2.767 322 T HA 0.592 4.835 4.350 -0.179 0.000 0.284 322 T C -1.080 173.788 174.700 0.279 0.000 0.973 322 T CA -0.601 61.636 62.100 0.227 0.000 0.996 322 T CB 1.429 70.397 68.868 0.166 0.000 0.927 322 T HN 0.763 nan 8.240 nan 0.000 0.456 323 V N 5.040 125.097 119.914 0.237 0.000 2.604 323 V HA 0.646 4.659 4.120 -0.179 0.000 0.305 323 V C -1.533 174.590 176.094 0.048 0.000 1.043 323 V CA -0.993 61.412 62.300 0.175 0.000 0.888 323 V CB 1.558 33.542 31.823 0.268 0.000 0.995 323 V HN 0.660 nan 8.190 nan 0.000 0.429 324 L N 6.837 128.050 121.223 -0.016 0.000 2.272 324 L HA 0.505 4.738 4.340 -0.179 0.000 0.289 324 L C -0.333 176.532 176.870 -0.009 0.000 1.032 324 L CA -0.253 54.549 54.840 -0.064 0.000 0.810 324 L CB 1.365 43.355 42.059 -0.116 0.000 1.205 324 L HN 0.510 nan 8.230 nan 0.000 0.422 325 L N 5.311 126.546 121.223 0.020 0.000 2.404 325 L HA 0.289 4.522 4.340 -0.179 0.000 0.277 325 L C 0.138 177.000 176.870 -0.015 0.000 1.184 325 L CA 0.345 55.194 54.840 0.014 0.000 1.013 325 L CB -0.465 41.629 42.059 0.059 0.000 1.318 325 L HN 0.473 nan 8.230 nan 0.000 0.435 326 M N 4.180 123.769 119.600 -0.019 0.000 2.247 326 M HA 0.295 4.668 4.480 -0.179 0.000 0.326 326 M C -0.883 175.369 176.300 -0.080 0.000 1.134 326 M CA -2.375 52.911 55.300 -0.023 0.000 1.136 326 M CB 0.328 32.934 32.600 0.010 0.000 1.454 326 M HN 0.108 nan 8.290 nan 0.000 0.467 327 P HA -0.150 nan 4.420 nan 0.000 0.218 327 P C 0.513 177.785 177.300 -0.048 0.000 1.148 327 P CA 1.483 64.520 63.100 -0.104 0.000 0.822 327 P CB 0.103 31.750 31.700 -0.088 0.000 0.784 328 N N -0.171 118.513 118.700 -0.027 0.000 2.383 328 N HA 0.179 4.812 4.740 -0.179 0.000 0.192 328 N C 1.026 176.523 175.510 -0.022 0.000 1.141 328 N CA 0.904 53.944 53.050 -0.018 0.000 0.851 328 N CB 0.469 38.952 38.487 -0.007 0.000 0.976 328 N HN 0.235 nan 8.380 nan 0.000 0.465 329 G N 0.631 109.413 108.800 -0.029 0.000 2.334 329 G HA2 -0.042 3.811 3.960 -0.179 0.000 0.566 329 G HA3 -0.042 3.811 3.960 -0.179 0.000 0.566 329 G C -3.341 171.539 174.900 -0.033 0.000 1.413 329 G CA -1.120 43.961 45.100 -0.031 0.000 0.993 329 G HN -0.147 nan 8.290 nan 0.000 0.642 330 P HA 0.538 nan 4.420 nan 0.000 0.275 330 P C 0.019 177.296 177.300 -0.039 0.000 1.227 330 P CA -0.208 62.869 63.100 -0.039 0.000 0.781 330 P CB 0.867 32.534 31.700 -0.053 0.000 0.906 331 M N 1.593 121.176 119.600 -0.029 0.000 2.151 331 M HA 0.500 4.873 4.480 -0.179 0.000 0.290 331 M C -0.440 175.845 176.300 -0.025 0.000 0.965 331 M CA -0.858 54.422 55.300 -0.034 0.000 0.930 331 M CB 2.485 35.073 32.600 -0.021 0.000 1.560 331 M HN 0.120 nan 8.290 nan 0.000 0.438 332 R N 5.117 125.582 120.500 -0.058 0.000 2.340 332 R HA 0.477 4.710 4.340 -0.179 0.000 0.300 332 R C 0.128 176.428 176.300 0.000 0.000 1.069 332 R CA -0.522 55.558 56.100 -0.033 0.000 0.984 332 R CB 0.614 30.778 30.300 -0.227 0.000 1.003 332 R HN 1.117 nan 8.270 nan 0.000 0.459 333 I N -0.705 119.900 120.570 0.058 0.000 3.956 333 I HA 0.176 4.239 4.170 -0.179 0.000 0.333 333 I C -0.349 175.822 176.117 0.091 0.000 1.302 333 I CA -0.425 60.916 61.300 0.067 0.000 1.122 333 I CB 0.471 38.523 38.000 0.086 0.000 1.013 333 I HN 0.684 nan 8.210 nan 0.000 0.405 334 T N -0.563 114.060 114.554 0.116 0.000 2.909 334 T HA 0.762 5.005 4.350 -0.179 0.000 0.299 334 T C -0.313 174.470 174.700 0.138 0.000 1.073 334 T CA -0.099 62.081 62.100 0.132 0.000 0.999 334 T CB 2.217 71.187 68.868 0.170 0.000 1.098 334 T HN 0.417 nan 8.240 nan 0.000 0.477 335 S N 0.437 116.206 115.700 0.116 0.000 2.627 335 S HA 0.790 5.153 4.470 -0.179 0.000 0.268 335 S C -0.259 174.392 174.600 0.085 0.000 1.130 335 S CA -0.594 57.679 58.200 0.121 0.000 0.819 335 S CB 0.932 64.163 63.200 0.051 0.000 1.100 335 S HN 1.521 nan 8.310 nan 0.000 0.465 336 G N 0.243 109.103 108.800 0.101 0.000 2.509 336 G HA2 0.746 4.598 3.960 -0.179 0.000 0.328 336 G HA3 0.746 4.598 3.960 -0.179 0.000 0.328 336 G C -2.803 172.013 174.900 -0.140 0.000 1.194 336 G CA -2.017 42.977 45.100 -0.176 0.000 0.967 336 G HN 0.648 nan 8.290 nan 0.000 0.488 337 P HA 0.173 nan 4.420 nan 0.000 0.252 337 P C -1.257 176.142 177.300 0.164 0.000 1.727 337 P CA -0.163 62.901 63.100 -0.060 0.000 1.134 337 P CB -0.032 31.598 31.700 -0.116 0.000 1.876 338 F N 2.065 122.078 119.950 0.106 0.000 2.408 338 F HA 0.273 4.694 4.527 -0.178 0.000 0.344 338 F C -0.090 175.746 175.800 0.061 0.000 1.112 338 F CA -0.574 57.539 58.000 0.188 0.000 1.096 338 F CB 1.585 40.645 39.000 0.100 0.000 1.129 338 F HN -0.051 nan 8.300 nan 0.000 0.486 339 E N 6.870 126.658 120.200 -0.687 0.000 2.207 339 E HA 0.231 4.474 4.350 -0.179 0.000 0.250 339 E C -2.073 174.055 176.600 -0.785 0.000 0.890 339 E CA -1.513 54.565 56.400 -0.537 0.000 0.749 339 E CB 1.369 30.895 29.700 -0.290 0.000 1.193 339 E HN 0.596 nan 8.360 nan 0.000 0.423 340 P HA -0.179 nan 4.420 nan 0.000 0.216 340 P C 0.957 178.174 177.300 -0.139 0.000 1.153 340 P CA 1.082 63.975 63.100 -0.345 0.000 0.858 340 P CB 0.237 31.882 31.700 -0.091 0.000 0.789 341 D N -0.904 119.403 120.400 -0.155 0.000 2.309 341 D HA -0.114 4.419 4.640 -0.179 0.000 0.212 341 D C 1.778 177.974 176.300 -0.173 0.000 0.968 341 D CA 0.616 54.548 54.000 -0.113 0.000 0.882 341 D CB -0.486 40.254 40.800 -0.100 0.000 0.918 341 D HN 0.108 nan 8.370 nan 0.000 0.503 342 L N 0.165 121.199 121.223 -0.315 0.000 2.201 342 L HA -0.083 4.150 4.340 -0.179 0.000 0.212 342 L C -0.047 176.440 176.870 -0.639 0.000 1.105 342 L CA 1.215 55.741 54.840 -0.523 0.000 0.775 342 L CB -0.550 41.049 42.059 -0.767 0.000 0.913 342 L HN -0.021 nan 8.230 nan 0.000 0.440 343 Y N 0.133 120.378 120.300 -0.091 0.000 2.331 343 Y HA 0.376 4.819 4.550 -0.178 0.000 0.338 343 Y C 0.347 176.240 175.900 -0.011 0.000 0.976 343 Y CA -0.669 57.408 58.100 -0.039 0.000 1.137 343 Y CB 0.917 39.370 38.460 -0.011 0.000 1.172 343 Y HN -0.122 nan 8.280 nan 0.000 0.478 344 K N 2.459 122.922 120.400 0.106 0.000 2.339 344 K HA 0.565 4.778 4.320 -0.179 0.000 0.264 344 K C -0.816 175.850 176.600 0.110 0.000 0.986 344 K CA -0.337 56.003 56.287 0.089 0.000 0.866 344 K CB 1.079 33.605 32.500 0.042 0.000 1.103 344 K HN 0.652 nan 8.250 nan 0.000 0.441 345 S N 2.630 118.415 115.700 0.142 0.000 2.568 345 S HA 0.238 4.601 4.470 -0.179 0.000 0.302 345 S C 0.468 175.163 174.600 0.158 0.000 1.082 345 S CA -0.652 57.650 58.200 0.171 0.000 1.009 345 S CB 1.446 64.802 63.200 0.259 0.000 1.069 345 S HN 0.708 nan 8.310 nan 0.000 0.500 346 E N 2.122 122.403 120.200 0.135 0.000 2.358 346 E HA 0.110 4.352 4.350 -0.179 0.000 0.195 346 E C 0.101 176.750 176.600 0.081 0.000 1.010 346 E CA 0.773 57.228 56.400 0.093 0.000 0.856 346 E CB 0.059 29.801 29.700 0.069 0.000 0.795 346 E HN 0.621 nan 8.360 nan 0.000 0.504 347 M N 0.329 120.000 119.600 0.117 0.000 2.654 347 M HA 0.245 4.618 4.480 -0.179 0.000 0.310 347 M C 0.160 176.430 176.300 -0.049 0.000 1.211 347 M CA -0.376 54.911 55.300 -0.021 0.000 0.947 347 M CB 1.872 34.401 32.600 -0.118 0.000 1.647 347 M HN -0.161 nan 8.290 nan 0.000 0.481 348 E N -0.756 119.277 120.200 -0.279 0.000 2.458 348 E HA 0.565 4.808 4.350 -0.179 0.000 0.278 348 E C -1.532 174.843 176.600 -0.374 0.000 1.004 348 E CA -1.131 55.148 56.400 -0.203 0.000 0.823 348 E CB 1.295 31.001 29.700 0.009 0.000 1.396 348 E HN 0.329 nan 8.360 nan 0.000 0.463 349 V N 2.225 122.052 119.914 -0.145 0.000 2.572 349 V HA -0.025 3.988 4.120 -0.179 0.000 0.291 349 V C 0.664 176.716 176.094 -0.069 0.000 1.039 349 V CA 0.089 62.331 62.300 -0.096 0.000 1.055 349 V CB 0.890 32.741 31.823 0.047 0.000 0.969 349 V HN 0.665 nan 8.190 nan 0.000 0.482 350 Q N 1.288 121.044 119.800 -0.074 0.000 2.396 350 Q HA 0.096 4.328 4.340 -0.179 0.000 0.220 350 Q C 0.832 176.821 176.000 -0.018 0.000 0.900 350 Q CA 0.059 55.835 55.803 -0.045 0.000 0.925 350 Q CB 0.162 28.867 28.738 -0.055 0.000 1.065 350 Q HN 0.864 nan 8.270 nan 0.000 0.535 351 D N 0.872 121.267 120.400 -0.008 0.000 2.412 351 D HA 0.080 4.613 4.640 -0.179 0.000 0.257 351 D C 0.827 177.129 176.300 0.004 0.000 1.217 351 D CA 0.265 54.267 54.000 0.003 0.000 0.897 351 D CB 1.263 42.071 40.800 0.012 0.000 1.132 351 D HN 0.079 nan 8.370 nan 0.000 0.493 352 A N 5.295 128.116 122.820 0.003 0.000 1.873 352 A HA -0.257 3.955 4.320 -0.179 0.000 0.218 352 A C 1.914 179.501 177.584 0.005 0.000 1.193 352 A CA 1.708 53.747 52.037 0.003 0.000 0.629 352 A CB -0.410 18.591 19.000 0.002 0.000 0.826 352 A HN 0.800 nan 8.150 nan 0.000 0.447 353 E N -0.857 119.346 120.200 0.004 0.000 2.051 353 E HA -0.190 4.053 4.350 -0.179 0.000 0.192 353 E C 1.949 178.552 176.600 0.005 0.000 0.991 353 E CA 1.230 57.631 56.400 0.002 0.000 0.799 353 E CB -0.306 29.393 29.700 -0.000 0.000 0.748 353 E HN 0.438 nan 8.360 nan 0.000 0.449 354 L N 1.556 122.784 121.223 0.009 0.000 2.056 354 L HA -0.150 4.082 4.340 -0.179 0.000 0.207 354 L C 2.311 179.194 176.870 0.021 0.000 1.078 354 L CA 1.676 56.525 54.840 0.015 0.000 0.749 354 L CB -0.277 41.797 42.059 0.024 0.000 0.901 354 L HN -0.047 nan 8.230 nan 0.000 0.433 355 K N -1.030 119.383 120.400 0.021 0.000 2.103 355 K HA -0.201 4.012 4.320 -0.179 0.000 0.207 355 K C 1.967 178.579 176.600 0.021 0.000 1.048 355 K CA 1.325 57.627 56.287 0.025 0.000 0.930 355 K CB -0.109 32.402 32.500 0.019 0.000 0.716 355 K HN 0.399 nan 8.250 nan 0.000 0.444 356 A N 1.082 123.910 122.820 0.013 0.000 1.855 356 A HA -0.136 4.077 4.320 -0.179 0.000 0.215 356 A C 2.018 179.605 177.584 0.006 0.000 1.191 356 A CA 1.246 53.288 52.037 0.009 0.000 0.613 356 A CB -0.675 18.327 19.000 0.004 0.000 0.829 356 A HN 0.372 nan 8.150 nan 0.000 0.442 357 L N -0.061 121.164 121.223 0.004 0.000 2.129 357 L HA -0.117 4.116 4.340 -0.179 0.000 0.212 357 L C 2.018 178.887 176.870 -0.002 0.000 1.087 357 L CA 1.637 56.476 54.840 -0.002 0.000 0.757 357 L CB -0.399 41.657 42.059 -0.005 0.000 0.896 357 L HN 0.401 nan 8.230 nan 0.000 0.434 358 L N -1.100 120.128 121.223 0.007 0.000 2.551 358 L HA -0.103 4.130 4.340 -0.179 0.000 0.228 358 L C 1.428 178.303 176.870 0.007 0.000 1.153 358 L CA 0.535 55.379 54.840 0.006 0.000 0.851 358 L CB -0.338 41.735 42.059 0.024 0.000 0.959 358 L HN 0.417 nan 8.230 nan 0.000 0.451 359 Q N -0.736 119.070 119.800 0.009 0.000 2.201 359 Q HA 0.241 4.474 4.340 -0.179 0.000 0.236 359 Q C -0.107 175.893 176.000 0.001 0.000 0.857 359 Q CA -0.189 55.620 55.803 0.010 0.000 1.025 359 Q CB 0.816 29.563 28.738 0.015 0.000 1.124 359 Q HN 0.269 nan 8.270 nan 0.000 0.473 360 S N 0.000 115.696 115.700 -0.006 0.000 2.498 360 S HA 0.000 4.363 4.470 -0.179 0.000 0.327 360 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 360 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517