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 2nu9_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 N N 0.627 119.120 118.700 -0.345 0.000 2.472 2 N HA 0.849 5.589 4.740 0.000 0.000 0.289 2 N C -1.432 173.662 175.510 -0.693 0.000 1.156 2 N CA -0.837 51.885 53.050 -0.547 0.000 0.940 2 N CB 1.760 39.813 38.487 -0.724 0.000 1.200 2 N HN 0.445 nan 8.380 nan 0.000 0.511 3 L N 0.609 121.492 121.223 -0.568 0.000 2.319 3 L HA 0.439 4.779 4.340 0.000 0.000 0.267 3 L C -0.014 176.622 176.870 -0.390 0.000 1.011 3 L CA -1.017 53.568 54.840 -0.424 0.000 0.818 3 L CB 1.303 43.176 42.059 -0.310 0.000 1.316 3 L HN 0.463 nan 8.230 nan 0.000 0.432 4 H N 0.808 119.776 119.070 -0.170 0.000 2.607 4 H HA 0.008 4.564 4.556 0.000 0.000 0.367 4 H C 0.526 175.712 175.328 -0.236 0.000 1.181 4 H CA 0.105 56.079 56.048 -0.123 0.000 1.402 4 H CB 1.621 31.255 29.762 -0.214 0.000 1.474 4 H HN 0.708 nan 8.280 nan 0.000 0.596 5 E N 2.511 122.743 120.200 0.053 0.000 2.070 5 E HA -0.281 4.069 4.350 0.000 0.000 0.197 5 E C 1.626 178.205 176.600 -0.035 0.000 1.004 5 E CA 1.772 58.173 56.400 0.001 0.000 0.805 5 E CB -0.297 29.448 29.700 0.075 0.000 0.744 5 E HN 0.744 nan 8.360 nan 0.000 0.451 6 Y N 0.559 120.865 120.300 0.010 0.000 2.274 6 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 6 Y C 2.032 177.894 175.900 -0.063 0.000 1.145 6 Y CA 1.519 59.602 58.100 -0.029 0.000 1.203 6 Y CB -0.612 37.834 38.460 -0.022 0.000 0.984 6 Y HN 0.048 nan 8.280 nan 0.000 0.533 7 Q N 0.742 120.112 119.800 -0.717 0.000 2.123 7 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 7 Q C 2.642 178.406 176.000 -0.393 0.000 0.966 7 Q CA 1.133 56.607 55.803 -0.548 0.000 0.845 7 Q CB -0.268 28.125 28.738 -0.573 0.000 0.907 7 Q HN 0.670 nan 8.270 nan 0.000 0.439 8 A N 1.715 124.270 122.820 -0.441 0.000 1.877 8 A HA -0.203 4.117 4.320 0.000 0.000 0.216 8 A C 1.938 178.926 177.584 -0.993 0.000 1.186 8 A CA 1.430 53.044 52.037 -0.705 0.000 0.620 8 A CB -0.286 18.361 19.000 -0.589 0.000 0.822 8 A HN 0.156 nan 8.150 nan 0.000 0.443 9 K N -0.710 119.381 120.400 -0.515 0.000 2.097 9 K HA -0.210 4.110 4.320 0.000 0.000 0.206 9 K C 2.362 178.860 176.600 -0.170 0.000 1.049 9 K CA 1.541 57.670 56.287 -0.263 0.000 0.933 9 K CB -0.169 32.313 32.500 -0.029 0.000 0.717 9 K HN 0.686 nan 8.250 nan 0.000 0.442 10 Q N 1.007 120.716 119.800 -0.151 0.000 2.135 10 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 10 Q C 2.029 177.990 176.000 -0.065 0.000 0.981 10 Q CA 1.131 56.892 55.803 -0.070 0.000 0.856 10 Q CB 0.039 28.754 28.738 -0.037 0.000 0.902 10 Q HN 0.323 nan 8.270 nan 0.000 0.425 11 L N -0.436 120.682 121.223 -0.174 0.000 2.072 11 L HA -0.119 4.221 4.340 0.000 0.000 0.205 11 L C 2.019 178.981 176.870 0.154 0.000 1.079 11 L CA 0.546 55.352 54.840 -0.056 0.000 0.752 11 L CB -0.224 41.718 42.059 -0.196 0.000 0.906 11 L HN 0.257 nan 8.230 nan 0.000 0.436 12 F N 0.028 119.998 119.950 0.034 0.000 2.171 12 F HA -0.192 4.335 4.527 0.000 0.000 0.300 12 F C 2.599 178.445 175.800 0.078 0.000 1.090 12 F CA 0.774 58.796 58.000 0.036 0.000 1.293 12 F CB -1.527 37.465 39.000 -0.013 0.000 1.013 12 F HN 0.060 nan 8.300 nan 0.000 0.486 13 A N 0.333 123.285 122.820 0.220 0.000 1.877 13 A HA -0.203 4.117 4.320 0.000 0.000 0.216 13 A C 2.402 180.048 177.584 0.103 0.000 1.186 13 A CA 1.530 53.641 52.037 0.122 0.000 0.620 13 A CB -0.767 18.267 19.000 0.057 0.000 0.822 13 A HN 0.272 nan 8.150 nan 0.000 0.443 14 R N -2.080 118.484 120.500 0.107 0.000 2.159 14 R HA -0.159 4.181 4.340 0.000 0.000 0.237 14 R C 0.645 176.915 176.300 -0.049 0.000 1.131 14 R CA 1.490 57.605 56.100 0.025 0.000 0.982 14 R CB -0.312 30.004 30.300 0.026 0.000 0.868 14 R HN 0.672 nan 8.270 nan 0.000 0.453 15 Y N -0.292 120.030 120.300 0.037 0.000 2.583 15 Y HA 0.224 4.774 4.550 0.000 0.000 0.294 15 Y C 1.119 177.023 175.900 0.007 0.000 1.170 15 Y CA 0.102 58.215 58.100 0.022 0.000 1.265 15 Y CB 0.578 39.060 38.460 0.037 0.000 1.119 15 Y HN 0.181 nan 8.280 nan 0.000 0.522 16 G N 1.315 110.173 108.800 0.097 0.000 2.323 16 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 16 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 16 G C -0.389 174.541 174.900 0.049 0.000 1.040 16 G CA 0.123 45.254 45.100 0.053 0.000 0.942 16 G HN 0.346 nan 8.290 nan 0.000 0.506 17 L N 0.766 122.034 121.223 0.074 0.000 2.325 17 L HA 0.431 4.771 4.340 0.000 0.000 0.281 17 L C -1.589 175.305 176.870 0.041 0.000 1.004 17 L CA -2.360 52.490 54.840 0.017 0.000 0.823 17 L CB 1.818 43.849 42.059 -0.046 0.000 1.236 17 L HN -0.016 nan 8.230 nan 0.000 0.415 18 P HA 0.071 nan 4.420 nan 0.000 0.261 18 P C -0.797 176.529 177.300 0.044 0.000 1.173 18 P CA 0.225 63.337 63.100 0.021 0.000 0.760 18 P CB 1.146 32.847 31.700 0.002 0.000 0.783 19 A N 4.447 127.301 122.820 0.056 0.000 2.572 19 A HA 0.720 5.040 4.320 0.000 0.000 0.295 19 A C -2.819 174.791 177.584 0.043 0.000 1.072 19 A CA -1.628 50.452 52.037 0.071 0.000 0.691 19 A CB 0.627 19.692 19.000 0.107 0.000 1.291 19 A HN 0.294 nan 8.150 nan 0.000 0.404 20 P HA 0.276 nan 4.420 nan 0.000 0.269 20 P C -0.499 176.812 177.300 0.017 0.000 1.217 20 P CA -0.256 62.865 63.100 0.034 0.000 0.783 20 P CB 0.420 32.146 31.700 0.042 0.000 0.898 21 V N 1.879 121.806 119.914 0.022 0.000 2.439 21 V HA 0.524 4.644 4.120 0.000 0.000 0.271 21 V C 0.991 177.082 176.094 -0.005 0.000 1.040 21 V CA 0.832 63.127 62.300 -0.008 0.000 1.002 21 V CB 0.025 31.873 31.823 0.042 0.000 1.000 21 V HN 0.860 nan 8.190 nan 0.000 0.477 22 G N 3.996 112.711 108.800 -0.143 0.000 2.721 22 G HA2 0.725 4.685 3.960 0.000 0.000 0.296 22 G HA3 0.725 4.685 3.960 0.000 0.000 0.296 22 G C -2.167 172.498 174.900 -0.393 0.000 1.383 22 G CA -0.537 44.509 45.100 -0.090 0.000 0.788 22 G HN 0.379 nan 8.290 nan 0.000 0.500 23 Y N -0.804 119.486 120.300 -0.015 0.000 2.479 23 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 23 Y C 0.330 176.162 175.900 -0.113 0.000 1.055 23 Y CA -0.752 57.315 58.100 -0.054 0.000 1.023 23 Y CB 2.418 40.843 38.460 -0.058 0.000 1.287 23 Y HN 0.808 nan 8.280 nan 0.000 0.447 24 A N 1.909 124.688 122.820 -0.068 0.000 2.328 24 A HA 0.698 5.018 4.320 0.000 0.000 0.284 24 A C -0.840 176.636 177.584 -0.180 0.000 1.160 24 A CA -0.332 51.524 52.037 -0.301 0.000 0.818 24 A CB -0.102 18.420 19.000 -0.798 0.000 1.087 24 A HN 0.808 nan 8.150 nan 0.000 0.504 25 C N 1.458 120.666 119.300 -0.153 0.000 2.455 25 C HA 0.655 5.115 4.460 0.000 0.000 0.320 25 C C 1.637 176.571 174.990 -0.093 0.000 1.226 25 C CA 0.160 59.122 59.018 -0.094 0.000 1.569 25 C CB 1.273 28.982 27.740 -0.051 0.000 2.200 25 C HN 0.960 nan 8.230 nan 0.000 0.491 26 T N -2.293 112.217 114.554 -0.074 0.000 3.001 26 T HA 0.197 4.547 4.350 0.000 0.000 0.251 26 T C 0.467 175.146 174.700 -0.034 0.000 1.040 26 T CA 0.454 62.520 62.100 -0.057 0.000 0.985 26 T CB -0.084 68.752 68.868 -0.053 0.000 1.011 26 T HN 0.845 nan 8.240 nan 0.000 0.509 27 T N -1.475 113.060 114.554 -0.033 0.000 2.906 27 T HA 0.564 4.914 4.350 0.000 0.000 0.295 27 T C -2.645 172.042 174.700 -0.021 0.000 1.061 27 T CA -1.784 60.301 62.100 -0.025 0.000 1.000 27 T CB 2.042 70.892 68.868 -0.029 0.000 1.103 27 T HN -0.342 nan 8.240 nan 0.000 0.486 28 P HA -0.034 nan 4.420 nan 0.000 0.218 28 P C 1.548 178.829 177.300 -0.032 0.000 1.148 28 P CA 0.688 63.783 63.100 -0.009 0.000 0.822 28 P CB 0.145 31.841 31.700 -0.007 0.000 0.784 29 R N 0.421 120.897 120.500 -0.040 0.000 2.092 29 R HA -0.130 4.210 4.340 0.000 0.000 0.231 29 R C 1.946 178.199 176.300 -0.077 0.000 1.119 29 R CA 1.441 57.508 56.100 -0.056 0.000 0.970 29 R CB -0.307 29.963 30.300 -0.049 0.000 0.864 29 R HN 0.205 nan 8.270 nan 0.000 0.440 30 E N -0.019 120.138 120.200 -0.072 0.000 2.106 30 E HA -0.166 4.184 4.350 0.000 0.000 0.192 30 E C 1.965 178.495 176.600 -0.117 0.000 0.984 30 E CA 1.007 57.350 56.400 -0.095 0.000 0.806 30 E CB -0.086 29.569 29.700 -0.075 0.000 0.750 30 E HN 0.447 nan 8.360 nan 0.000 0.458 31 A N 2.362 125.132 122.820 -0.083 0.000 1.865 31 A HA -0.266 4.054 4.320 0.000 0.000 0.217 31 A C 2.112 179.604 177.584 -0.153 0.000 1.191 31 A CA 1.918 53.906 52.037 -0.083 0.000 0.623 31 A CB -0.627 18.365 19.000 -0.014 0.000 0.826 31 A HN 0.399 nan 8.150 nan 0.000 0.444 32 E N -0.304 119.809 120.200 -0.145 0.000 2.208 32 E HA -0.179 4.171 4.350 0.000 0.000 0.193 32 E C 1.607 178.057 176.600 -0.250 0.000 0.988 32 E CA 1.187 57.465 56.400 -0.203 0.000 0.828 32 E CB -0.367 29.248 29.700 -0.141 0.000 0.763 32 E HN 0.737 nan 8.360 nan 0.000 0.478 33 E N 0.747 120.820 120.200 -0.211 0.000 2.274 33 E HA -0.065 4.285 4.350 0.000 0.000 0.194 33 E C 2.003 178.416 176.600 -0.312 0.000 0.996 33 E CA 0.663 56.928 56.400 -0.225 0.000 0.840 33 E CB -0.003 29.588 29.700 -0.182 0.000 0.772 33 E HN 0.421 nan 8.360 nan 0.000 0.491 34 A N 1.390 123.998 122.820 -0.354 0.000 1.930 34 A HA -0.111 4.209 4.320 0.000 0.000 0.217 34 A C 2.367 179.716 177.584 -0.392 0.000 1.175 34 A CA 1.420 53.185 52.037 -0.454 0.000 0.627 34 A CB -0.575 18.248 19.000 -0.295 0.000 0.815 34 A HN 0.307 nan 8.150 nan 0.000 0.443 35 A N -0.143 122.360 122.820 -0.529 0.000 1.869 35 A HA -0.218 4.103 4.320 0.000 0.000 0.218 35 A C 2.453 179.855 177.584 -0.304 0.000 1.203 35 A CA 2.520 54.033 52.037 -0.872 0.000 0.638 35 A CB -1.194 16.995 19.000 -1.351 0.000 0.831 35 A HN 0.484 nan 8.150 nan 0.000 0.450 36 S N -0.471 115.100 115.700 -0.215 0.000 2.399 36 S HA -0.128 4.342 4.470 0.000 0.000 0.231 36 S C 1.870 176.463 174.600 -0.012 0.000 1.022 36 S CA 1.559 59.733 58.200 -0.043 0.000 0.983 36 S CB -0.225 62.937 63.200 -0.063 0.000 0.803 36 S HN 0.626 nan 8.310 nan 0.000 0.480 37 K N 0.826 121.166 120.400 -0.100 0.000 2.097 37 K HA 0.065 4.385 4.320 0.000 0.000 0.205 37 K C 1.892 178.566 176.600 0.123 0.000 1.050 37 K CA 0.987 57.240 56.287 -0.057 0.000 0.938 37 K CB -0.237 32.064 32.500 -0.332 0.000 0.718 37 K HN 0.335 nan 8.250 nan 0.000 0.442 38 I N 0.093 120.767 120.570 0.173 0.000 2.163 38 I HA -0.162 4.008 4.170 0.000 0.000 0.240 38 I C 1.402 177.677 176.117 0.264 0.000 1.081 38 I CA 1.228 62.709 61.300 0.301 0.000 1.353 38 I CB -0.152 38.082 38.000 0.391 0.000 1.054 38 I HN 0.385 nan 8.210 nan 0.000 0.407 39 G N -0.546 108.443 108.800 0.314 0.000 2.291 39 G HA2 0.277 4.237 3.960 0.000 0.000 0.249 39 G HA3 0.277 4.237 3.960 0.000 0.000 0.249 39 G C -1.274 173.818 174.900 0.320 0.000 1.340 39 G CA -0.275 44.967 45.100 0.238 0.000 1.017 39 G HN 0.398 nan 8.290 nan 0.000 0.470 40 A N -0.041 122.855 122.820 0.128 0.000 2.354 40 A HA 0.764 5.084 4.320 0.000 0.000 0.269 40 A C 1.206 178.544 177.584 -0.410 0.000 1.109 40 A CA 1.101 53.141 52.037 0.005 0.000 0.800 40 A CB 0.307 19.279 19.000 -0.046 0.000 1.045 40 A HN 2.249 nan 8.150 nan 0.000 0.489 41 G N 1.211 109.372 108.800 -1.064 0.000 2.583 41 G HA2 0.463 4.423 3.960 0.000 0.000 0.275 41 G HA3 0.463 4.423 3.960 0.000 0.000 0.275 41 G C -1.868 172.522 174.900 -0.850 0.000 1.342 41 G CA -0.670 43.248 45.100 -1.970 0.000 1.030 41 G HN 0.697 nan 8.290 nan 0.000 0.520 42 P HA 0.192 nan 4.420 nan 0.000 0.274 42 P C -0.749 176.132 177.300 -0.698 0.000 1.256 42 P CA -0.101 62.592 63.100 -0.677 0.000 0.795 42 P CB 0.959 32.501 31.700 -0.264 0.000 1.038 43 W N -0.821 120.469 121.300 -0.017 0.000 2.781 43 W HA 0.411 5.071 4.660 0.000 0.000 0.345 43 W C -0.978 175.509 176.519 -0.054 0.000 1.085 43 W CA -0.672 56.659 57.345 -0.023 0.000 1.198 43 W CB 2.016 31.466 29.460 -0.018 0.000 1.423 43 W HN -0.040 nan 8.180 nan 0.000 0.532 44 V N 2.906 122.922 119.914 0.170 0.000 2.435 44 V HA 0.368 4.488 4.120 0.000 0.000 0.290 44 V C -0.005 176.072 176.094 -0.029 0.000 1.030 44 V CA -0.865 61.454 62.300 0.031 0.000 0.881 44 V CB 1.203 33.038 31.823 0.019 0.000 0.983 44 V HN 0.316 nan 8.190 nan 0.000 0.445 45 V N 2.594 122.382 119.914 -0.209 0.000 2.495 45 V HA 0.763 4.883 4.120 0.000 0.000 0.298 45 V C -0.640 175.238 176.094 -0.360 0.000 1.031 45 V CA -0.867 61.227 62.300 -0.343 0.000 0.871 45 V CB 1.482 32.878 31.823 -0.711 0.000 0.988 45 V HN 0.867 nan 8.190 nan 0.000 0.432 46 K N 3.681 124.027 120.400 -0.091 0.000 2.507 46 K HA 0.599 4.919 4.320 0.000 0.000 0.251 46 K C -1.083 175.571 176.600 0.089 0.000 0.943 46 K CA -0.370 55.920 56.287 0.006 0.000 0.794 46 K CB 2.046 34.549 32.500 0.005 0.000 1.188 46 K HN 0.837 nan 8.250 nan 0.000 0.428 47 C N 2.566 121.900 119.300 0.058 0.000 2.662 47 C HA 0.099 4.559 4.460 0.000 0.000 0.420 47 C C 0.150 175.123 174.990 -0.027 0.000 1.314 47 C CA -0.467 58.515 59.018 -0.060 0.000 1.963 47 C CB -0.132 27.398 27.740 -0.350 0.000 2.686 47 C HN 0.571 nan 8.230 nan 0.000 0.609 48 Q N 2.438 122.226 119.800 -0.020 0.000 2.394 48 Q HA 0.561 4.901 4.340 0.000 0.000 0.259 48 Q C -0.423 175.628 176.000 0.085 0.000 1.021 48 Q CA -0.087 55.741 55.803 0.040 0.000 0.805 48 Q CB 1.341 30.063 28.738 -0.026 0.000 1.226 48 Q HN 0.728 nan 8.270 nan 0.000 0.476 49 V N -1.169 118.861 119.914 0.194 0.000 3.007 49 V HA 0.418 4.538 4.120 0.000 0.000 0.311 49 V C 0.698 176.902 176.094 0.183 0.000 1.120 49 V CA -0.822 61.581 62.300 0.173 0.000 0.980 49 V CB 1.885 33.724 31.823 0.027 0.000 1.033 49 V HN 0.601 nan 8.190 nan 0.000 0.429 50 H N 1.740 120.795 119.070 -0.026 0.000 2.389 50 H HA 0.286 4.842 4.556 0.000 0.000 0.299 50 H C 1.577 176.847 175.328 -0.097 0.000 1.081 50 H CA 1.565 57.527 56.048 -0.144 0.000 1.345 50 H CB -0.240 29.407 29.762 -0.192 0.000 1.393 50 H HN 1.006 nan 8.280 nan 0.000 0.520 51 A N 0.755 123.599 122.820 0.040 0.000 2.448 51 A HA 0.445 4.765 4.320 0.000 0.000 0.239 51 A C 1.277 178.807 177.584 -0.089 0.000 1.080 51 A CA 0.413 52.417 52.037 -0.054 0.000 0.779 51 A CB -0.099 18.848 19.000 -0.089 0.000 1.026 51 A HN 0.424 nan 8.150 nan 0.000 0.499 52 G N -1.609 107.090 108.800 -0.169 0.000 2.613 52 G HA2 0.564 4.524 3.960 0.000 0.000 0.303 52 G HA3 0.564 4.524 3.960 0.000 0.000 0.303 52 G C 0.927 175.665 174.900 -0.271 0.000 1.312 52 G CA -0.153 44.852 45.100 -0.159 0.000 1.036 52 G HN 2.249 nan 8.290 nan 0.000 0.513 53 G N -1.125 107.602 108.800 -0.122 0.000 2.147 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 53 G C 1.267 176.161 174.900 -0.009 0.000 1.005 53 G CA 0.828 45.919 45.100 -0.015 0.000 0.713 53 G HN 0.711 nan 8.290 nan 0.000 0.515 54 R N -0.029 120.450 120.500 -0.035 0.000 2.105 54 R HA -0.068 4.272 4.340 0.000 0.000 0.239 54 R C 2.990 179.283 176.300 -0.011 0.000 1.135 54 R CA 1.787 57.858 56.100 -0.049 0.000 0.967 54 R CB -0.507 29.760 30.300 -0.054 0.000 0.861 54 R HN 0.480 nan 8.270 nan 0.000 0.442 55 G N 1.606 110.423 108.800 0.028 0.000 2.480 55 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 55 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 55 G C 1.127 176.072 174.900 0.074 0.000 1.200 55 G CA 0.875 46.005 45.100 0.051 0.000 0.782 55 G HN 0.269 nan 8.290 nan 0.000 0.554 56 K N 0.780 121.236 120.400 0.094 0.000 2.160 56 K HA -0.041 4.279 4.320 0.000 0.000 0.206 56 K C 2.591 179.256 176.600 0.108 0.000 1.047 56 K CA 1.104 57.457 56.287 0.109 0.000 0.930 56 K CB -0.217 32.371 32.500 0.148 0.000 0.720 56 K HN 0.300 nan 8.250 nan 0.000 0.450 57 A N 0.390 123.265 122.820 0.092 0.000 2.238 57 A HA 0.192 4.512 4.320 0.000 0.000 0.208 57 A C 1.382 179.046 177.584 0.135 0.000 1.177 57 A CA 0.750 52.846 52.037 0.097 0.000 0.804 57 A CB -0.348 18.680 19.000 0.046 0.000 0.823 57 A HN 0.426 nan 8.150 nan 0.000 0.482 58 G N -2.171 106.707 108.800 0.130 0.000 2.137 58 G HA2 -0.133 3.828 3.960 0.000 0.000 0.237 58 G HA3 -0.133 3.828 3.960 0.000 0.000 0.237 58 G C 0.953 175.971 174.900 0.198 0.000 1.002 58 G CA 0.369 45.601 45.100 0.220 0.000 0.702 58 G HN 1.291 nan 8.290 nan 0.000 0.515 59 G N -1.202 107.570 108.800 -0.047 0.000 3.042 59 G HA2 0.447 4.407 3.960 0.000 0.000 0.212 59 G HA3 0.447 4.407 3.960 0.000 0.000 0.212 59 G C 0.310 175.241 174.900 0.051 0.000 1.166 59 G CA 0.822 45.769 45.100 -0.256 0.000 0.767 59 G HN 1.002 nan 8.290 nan 0.000 0.546 60 V N 0.465 120.421 119.914 0.071 0.000 2.531 60 V HA 0.571 4.691 4.120 0.000 0.000 0.301 60 V C -0.469 175.623 176.094 -0.002 0.000 1.034 60 V CA -0.772 61.531 62.300 0.004 0.000 0.865 60 V CB 1.820 33.646 31.823 0.005 0.000 0.995 60 V HN 0.132 nan 8.190 nan 0.000 0.424 61 K N 2.855 123.169 120.400 -0.144 0.000 2.536 61 K HA 0.711 5.031 4.320 0.000 0.000 0.269 61 K C -1.783 174.741 176.600 -0.127 0.000 0.965 61 K CA -0.826 55.401 56.287 -0.101 0.000 0.860 61 K CB 3.059 35.522 32.500 -0.062 0.000 1.423 61 K HN 0.341 nan 8.250 nan 0.000 0.438 62 V N 2.797 122.685 119.914 -0.043 0.000 2.328 62 V HA 0.302 4.422 4.120 0.000 0.000 0.278 62 V C -0.115 175.988 176.094 0.014 0.000 1.021 62 V CA -0.731 61.558 62.300 -0.018 0.000 0.838 62 V CB 1.137 32.954 31.823 -0.010 0.000 0.999 62 V HN 0.567 nan 8.190 nan 0.000 0.447 63 V N 2.309 122.257 119.914 0.056 0.000 2.994 63 V HA 0.658 4.778 4.120 0.000 0.000 0.318 63 V C 0.417 176.617 176.094 0.177 0.000 1.085 63 V CA -0.645 61.722 62.300 0.113 0.000 0.998 63 V CB 2.213 34.111 31.823 0.126 0.000 1.063 63 V HN 0.612 nan 8.190 nan 0.000 0.447 64 N N 0.558 119.361 118.700 0.172 0.000 2.184 64 N HA 0.216 4.956 4.740 0.000 0.000 0.206 64 N C 0.029 175.732 175.510 0.322 0.000 1.151 64 N CA 0.729 53.876 53.050 0.162 0.000 0.878 64 N CB 0.799 39.322 38.487 0.059 0.000 1.014 64 N HN 1.014 nan 8.380 nan 0.000 0.512 65 S N -1.480 114.441 115.700 0.369 0.000 2.550 65 S HA 0.405 4.875 4.470 0.000 0.000 0.270 65 S C 0.624 175.301 174.600 0.128 0.000 1.145 65 S CA -0.748 57.634 58.200 0.303 0.000 0.852 65 S CB 2.336 65.631 63.200 0.158 0.000 1.119 65 S HN -0.122 nan 8.310 nan 0.000 0.465 66 K N 0.731 121.121 120.400 -0.017 0.000 2.103 66 K HA -0.153 4.167 4.320 0.000 0.000 0.207 66 K C 1.398 177.965 176.600 -0.054 0.000 1.048 66 K CA 1.989 58.183 56.287 -0.156 0.000 0.930 66 K CB -0.273 32.133 32.500 -0.157 0.000 0.716 66 K HN 0.618 nan 8.250 nan 0.000 0.444 67 E N 1.099 121.300 120.200 0.001 0.000 2.085 67 E HA -0.185 4.165 4.350 0.000 0.000 0.194 67 E C 1.636 178.262 176.600 0.042 0.000 0.994 67 E CA 1.414 57.825 56.400 0.019 0.000 0.801 67 E CB -0.194 29.524 29.700 0.031 0.000 0.743 67 E HN 0.253 nan 8.360 nan 0.000 0.453 68 D N -0.106 120.336 120.400 0.070 0.000 2.149 68 D HA -0.059 4.581 4.640 0.000 0.000 0.201 68 D C 2.041 178.417 176.300 0.126 0.000 0.972 68 D CA 0.620 54.683 54.000 0.104 0.000 0.835 68 D CB -0.104 40.769 40.800 0.122 0.000 0.966 68 D HN 0.196 nan 8.370 nan 0.000 0.476 69 I N 0.831 121.446 120.570 0.075 0.000 2.163 69 I HA -0.273 3.897 4.170 0.000 0.000 0.243 69 I C 2.665 178.848 176.117 0.111 0.000 1.085 69 I CA 0.952 62.291 61.300 0.065 0.000 1.347 69 I CB -0.196 37.759 38.000 -0.076 0.000 1.044 69 I HN -0.075 nan 8.210 nan 0.000 0.408 70 R N 1.305 121.834 120.500 0.048 0.000 2.091 70 R HA -0.201 4.139 4.340 0.000 0.000 0.238 70 R C 2.365 178.708 176.300 0.071 0.000 1.136 70 R CA 1.769 57.894 56.100 0.041 0.000 0.959 70 R CB -0.305 29.997 30.300 0.004 0.000 0.856 70 R HN 0.359 nan 8.270 nan 0.000 0.437 71 A N 0.274 123.145 122.820 0.085 0.000 1.902 71 A HA -0.191 4.129 4.320 0.000 0.000 0.217 71 A C 2.034 179.680 177.584 0.104 0.000 1.181 71 A CA 1.386 53.467 52.037 0.072 0.000 0.623 71 A CB -0.842 18.203 19.000 0.075 0.000 0.818 71 A HN 0.544 nan 8.150 nan 0.000 0.443 72 F N 0.932 120.920 119.950 0.063 0.000 2.075 72 F HA -0.101 4.426 4.527 0.000 0.000 0.297 72 F C 2.570 178.475 175.800 0.176 0.000 1.113 72 F CA 1.407 59.496 58.000 0.147 0.000 1.218 72 F CB -0.466 38.640 39.000 0.176 0.000 0.984 72 F HN 0.253 nan 8.300 nan 0.000 0.472 73 A N 0.058 123.036 122.820 0.263 0.000 1.908 73 A HA -0.231 4.089 4.320 0.000 0.000 0.218 73 A C 2.063 179.660 177.584 0.021 0.000 1.181 73 A CA 1.967 54.093 52.037 0.147 0.000 0.627 73 A CB -0.958 18.120 19.000 0.130 0.000 0.818 73 A HN 0.583 nan 8.150 nan 0.000 0.445 74 E N -0.551 119.643 120.200 -0.010 0.000 2.338 74 E HA -0.127 4.223 4.350 0.000 0.000 0.197 74 E C 1.747 178.269 176.600 -0.129 0.000 1.007 74 E CA 0.674 57.042 56.400 -0.053 0.000 0.849 74 E CB -0.160 29.514 29.700 -0.043 0.000 0.774 74 E HN 0.724 nan 8.360 nan 0.000 0.506 75 N N -0.649 117.918 118.700 -0.223 0.000 2.395 75 N HA -0.074 4.666 4.740 0.000 0.000 0.175 75 N C 1.026 176.177 175.510 -0.598 0.000 1.029 75 N CA 0.575 53.358 53.050 -0.446 0.000 0.897 75 N CB 0.189 38.317 38.487 -0.598 0.000 0.991 75 N HN 0.210 nan 8.380 nan 0.000 0.441 76 W N 1.088 122.212 121.300 -0.294 0.000 2.699 76 W HA 0.385 5.045 4.660 -0.000 0.000 0.265 76 W C 0.350 176.779 176.519 -0.149 0.000 1.210 76 W CA -0.576 56.614 57.345 -0.259 0.000 1.414 76 W CB 0.129 29.346 29.460 -0.405 0.000 1.043 76 W HN -0.182 nan 8.180 nan 0.000 0.599 77 L N 1.751 123.031 121.223 0.096 0.000 2.584 77 L HA 0.136 4.476 4.340 0.000 0.000 0.272 77 L C 1.449 178.335 176.870 0.027 0.000 1.195 77 L CA 1.421 56.292 54.840 0.052 0.000 0.920 77 L CB -0.261 41.811 42.059 0.022 0.000 1.173 77 L HN 0.503 nan 8.230 nan 0.000 0.489 78 G N 2.312 111.132 108.800 0.033 0.000 2.284 78 G HA2 -0.244 3.716 3.960 0.000 0.000 0.230 78 G HA3 -0.244 3.716 3.960 0.000 0.000 0.230 78 G C 0.354 175.273 174.900 0.032 0.000 1.021 78 G CA -0.177 44.935 45.100 0.019 0.000 0.619 78 G HN 0.505 nan 8.290 nan 0.000 0.510 79 K N 0.515 120.950 120.400 0.059 0.000 2.127 79 K HA 0.783 5.103 4.320 0.000 0.000 0.240 79 K C 0.643 177.323 176.600 0.134 0.000 1.024 79 K CA -0.281 56.054 56.287 0.079 0.000 0.918 79 K CB 0.453 32.988 32.500 0.058 0.000 1.108 79 K HN 0.324 nan 8.250 nan 0.000 0.485 80 R N 0.773 121.355 120.500 0.136 0.000 2.387 80 R HA 0.344 4.684 4.340 0.000 0.000 0.314 80 R C -0.925 175.487 176.300 0.186 0.000 0.958 80 R CA -1.053 55.121 56.100 0.124 0.000 0.846 80 R CB 0.981 31.326 30.300 0.075 0.000 1.147 80 R HN 0.281 nan 8.270 nan 0.000 0.447 81 L N 3.474 124.776 121.223 0.132 0.000 2.326 81 L HA 0.319 4.659 4.340 0.000 0.000 0.278 81 L C -0.823 176.080 176.870 0.055 0.000 1.092 81 L CA -0.160 54.731 54.840 0.086 0.000 0.810 81 L CB 1.623 43.592 42.059 -0.150 0.000 1.153 81 L HN 0.329 nan 8.230 nan 0.000 0.439 82 V N 4.499 124.460 119.914 0.078 0.000 2.378 82 V HA 0.582 4.702 4.120 0.000 0.000 0.288 82 V C 0.209 176.324 176.094 0.036 0.000 1.016 82 V CA -0.164 62.168 62.300 0.054 0.000 0.840 82 V CB 1.348 33.217 31.823 0.075 0.000 0.994 82 V HN 0.985 nan 8.190 nan 0.000 0.431 83 T N 1.012 115.562 114.554 -0.007 0.000 2.927 83 T HA 0.446 4.796 4.350 0.000 0.000 0.286 83 T C 0.742 175.433 174.700 -0.015 0.000 1.040 83 T CA -0.406 61.674 62.100 -0.033 0.000 1.010 83 T CB 1.296 70.071 68.868 -0.155 0.000 1.177 83 T HN 0.632 nan 8.240 nan 0.000 0.546 84 Y N -0.449 119.866 120.300 0.024 0.000 2.680 84 Y HA 0.269 4.819 4.550 0.000 0.000 0.303 84 Y C 1.577 177.487 175.900 0.017 0.000 1.166 84 Y CA 0.305 58.417 58.100 0.021 0.000 1.344 84 Y CB -0.647 37.825 38.460 0.019 0.000 1.002 84 Y HN 0.614 nan 8.280 nan 0.000 0.537 85 Q N 1.048 120.653 119.800 -0.325 0.000 2.155 85 Q HA 0.201 4.541 4.340 0.000 0.000 0.220 85 Q C -0.107 175.832 176.000 -0.101 0.000 0.819 85 Q CA 0.216 55.882 55.803 -0.229 0.000 1.032 85 Q CB 0.800 29.298 28.738 -0.400 0.000 1.151 85 Q HN 0.556 nan 8.270 nan 0.000 0.487 86 T N -2.860 111.661 114.554 -0.055 0.000 2.907 86 T HA 0.399 4.749 4.350 0.000 0.000 0.290 86 T C -0.131 174.574 174.700 0.009 0.000 1.066 86 T CA -0.942 61.146 62.100 -0.020 0.000 1.012 86 T CB 1.782 70.639 68.868 -0.018 0.000 1.184 86 T HN 0.061 nan 8.240 nan 0.000 0.522 87 D N 0.868 121.277 120.400 0.015 0.000 2.289 87 D HA 0.453 5.093 4.640 0.000 0.000 0.266 87 D C 1.733 178.051 176.300 0.031 0.000 1.243 87 D CA -0.150 53.865 54.000 0.024 0.000 1.019 87 D CB -0.234 40.580 40.800 0.024 0.000 1.126 87 D HN 0.668 nan 8.370 nan 0.000 0.541 88 A N -0.857 121.983 122.820 0.034 0.000 2.014 88 A HA -0.127 4.193 4.320 0.000 0.000 0.218 88 A C 1.767 179.374 177.584 0.039 0.000 1.163 88 A CA 0.792 52.851 52.037 0.038 0.000 0.652 88 A CB -0.731 18.291 19.000 0.035 0.000 0.808 88 A HN 0.507 nan 8.150 nan 0.000 0.449 89 N N -0.012 118.710 118.700 0.037 0.000 2.457 89 N HA 0.108 4.848 4.740 0.000 0.000 0.180 89 N C 1.239 176.774 175.510 0.041 0.000 1.050 89 N CA 1.005 54.078 53.050 0.038 0.000 0.906 89 N CB -0.269 38.239 38.487 0.036 0.000 0.968 89 N HN 0.611 nan 8.380 nan 0.000 0.445 90 G N 0.797 109.619 108.800 0.036 0.000 2.697 90 G HA2 -0.274 3.686 3.960 0.000 0.000 0.240 90 G HA3 -0.274 3.686 3.960 0.000 0.000 0.240 90 G C -0.799 174.116 174.900 0.025 0.000 1.346 90 G CA -0.388 44.731 45.100 0.032 0.000 0.887 90 G HN 0.330 nan 8.290 nan 0.000 0.569 91 Q N 0.665 120.476 119.800 0.019 0.000 2.377 91 Q HA 0.540 4.880 4.340 0.000 0.000 0.271 91 Q C -2.382 173.630 176.000 0.020 0.000 1.077 91 Q CA -1.810 53.999 55.803 0.010 0.000 0.820 91 Q CB 2.977 31.709 28.738 -0.011 0.000 1.347 91 Q HN 0.572 nan 8.270 nan 0.000 0.444 92 P HA 0.005 nan 4.420 nan 0.000 0.271 92 P C -0.705 176.606 177.300 0.018 0.000 1.216 92 P CA -0.003 63.113 63.100 0.026 0.000 0.771 92 P CB 0.751 32.462 31.700 0.018 0.000 0.864 93 V N 4.744 124.678 119.914 0.035 0.000 2.294 93 V HA 0.190 4.310 4.120 0.000 0.000 0.272 93 V C 0.968 177.066 176.094 0.006 0.000 1.027 93 V CA -0.008 62.301 62.300 0.014 0.000 0.823 93 V CB -0.116 31.733 31.823 0.043 0.000 1.030 93 V HN 0.507 nan 8.190 nan 0.000 0.457 94 N N 3.444 122.125 118.700 -0.031 0.000 2.187 94 N HA 0.248 4.988 4.740 0.000 0.000 0.212 94 N C -0.025 175.443 175.510 -0.070 0.000 1.152 94 N CA -0.136 52.893 53.050 -0.036 0.000 0.872 94 N CB 0.700 39.170 38.487 -0.028 0.000 1.025 94 N HN 0.636 nan 8.380 nan 0.000 0.514 95 Q N 0.666 120.409 119.800 -0.094 0.000 2.295 95 Q HA 0.398 4.738 4.340 0.000 0.000 0.268 95 Q C -1.817 174.132 176.000 -0.084 0.000 1.010 95 Q CA -0.469 55.251 55.803 -0.139 0.000 0.856 95 Q CB 2.107 30.687 28.738 -0.264 0.000 1.349 95 Q HN 0.024 nan 8.270 nan 0.000 0.412 96 I N 3.446 123.986 120.570 -0.050 0.000 2.389 96 I HA 0.307 4.477 4.170 0.000 0.000 0.288 96 I C -0.822 175.287 176.117 -0.013 0.000 0.999 96 I CA -0.819 60.505 61.300 0.040 0.000 1.129 96 I CB 1.280 39.367 38.000 0.145 0.000 1.288 96 I HN 0.574 nan 8.210 nan 0.000 0.444 97 L N 8.707 129.933 121.223 0.005 0.000 2.265 97 L HA 0.459 4.799 4.340 0.000 0.000 0.288 97 L C -0.602 176.284 176.870 0.026 0.000 1.058 97 L CA -0.018 54.822 54.840 0.001 0.000 0.809 97 L CB 1.194 43.277 42.059 0.041 0.000 1.179 97 L HN 0.295 nan 8.230 nan 0.000 0.429 98 V N 6.137 126.079 119.914 0.047 0.000 2.378 98 V HA 0.552 4.672 4.120 0.000 0.000 0.288 98 V C -0.236 175.934 176.094 0.127 0.000 1.016 98 V CA -0.515 61.822 62.300 0.063 0.000 0.840 98 V CB 1.091 32.929 31.823 0.025 0.000 0.994 98 V HN 0.906 nan 8.190 nan 0.000 0.431 99 E N 3.817 124.097 120.200 0.133 0.000 2.433 99 E HA 0.859 5.209 4.350 0.000 0.000 0.273 99 E C -0.592 176.132 176.600 0.206 0.000 0.950 99 E CA -1.202 55.292 56.400 0.158 0.000 0.796 99 E CB 2.161 31.915 29.700 0.090 0.000 1.330 99 E HN 0.609 nan 8.360 nan 0.000 0.455 100 A N 0.893 123.824 122.820 0.184 0.000 2.462 100 A HA 0.507 4.827 4.320 0.000 0.000 0.243 100 A C 0.397 178.014 177.584 0.055 0.000 1.076 100 A CA 0.227 52.347 52.037 0.138 0.000 0.773 100 A CB 0.046 19.108 19.000 0.104 0.000 1.010 100 A HN 0.706 nan 8.150 nan 0.000 0.493 101 A N 2.176 124.989 122.820 -0.011 0.000 2.425 101 A HA 0.561 4.881 4.320 0.000 0.000 0.242 101 A C 0.560 178.132 177.584 -0.020 0.000 1.077 101 A CA 0.321 52.341 52.037 -0.029 0.000 0.781 101 A CB -0.039 18.911 19.000 -0.084 0.000 1.020 101 A HN 0.904 nan 8.150 nan 0.000 0.494 102 T N 1.451 115.998 114.554 -0.011 0.000 2.841 102 T HA 0.372 4.722 4.350 0.000 0.000 0.283 102 T C -1.142 173.553 174.700 -0.008 0.000 1.000 102 T CA -0.519 61.579 62.100 -0.004 0.000 0.977 102 T CB 1.196 70.069 68.868 0.009 0.000 0.979 102 T HN 0.567 nan 8.240 nan 0.000 0.446 103 D N 3.125 123.520 120.400 -0.008 0.000 2.435 103 D HA 0.213 4.853 4.640 0.000 0.000 0.230 103 D C 0.292 176.593 176.300 0.001 0.000 1.215 103 D CA -0.017 53.978 54.000 -0.008 0.000 0.947 103 D CB 0.399 41.193 40.800 -0.010 0.000 1.048 103 D HN 0.461 nan 8.370 nan 0.000 0.512 104 I N 1.639 122.212 120.570 0.004 0.000 2.533 104 I HA 0.050 4.220 4.170 0.000 0.000 0.284 104 I C 1.364 177.488 176.117 0.011 0.000 1.109 104 I CA -0.139 61.168 61.300 0.011 0.000 1.412 104 I CB 1.342 39.350 38.000 0.015 0.000 1.396 104 I HN 0.299 nan 8.210 nan 0.000 0.543 105 A N 6.472 129.301 122.820 0.014 0.000 1.963 105 A HA 0.209 4.529 4.320 0.000 0.000 0.207 105 A C 0.810 178.406 177.584 0.018 0.000 1.243 105 A CA 0.610 52.656 52.037 0.014 0.000 0.728 105 A CB 0.408 19.416 19.000 0.014 0.000 0.895 105 A HN 0.706 nan 8.150 nan 0.000 0.467 106 K N 0.104 120.518 120.400 0.024 0.000 2.562 106 K HA 0.377 4.697 4.320 0.000 0.000 0.267 106 K C -1.901 174.721 176.600 0.037 0.000 0.938 106 K CA -0.434 55.870 56.287 0.029 0.000 0.840 106 K CB 1.538 34.055 32.500 0.028 0.000 1.390 106 K HN 0.273 nan 8.250 nan 0.000 0.428 107 E N 3.907 124.133 120.200 0.044 0.000 2.145 107 E HA 0.353 4.704 4.350 0.000 0.000 0.270 107 E C -0.641 176.004 176.600 0.075 0.000 0.906 107 E CA -0.598 55.835 56.400 0.056 0.000 0.761 107 E CB 1.554 31.288 29.700 0.056 0.000 1.116 107 E HN 0.326 nan 8.360 nan 0.000 0.408 108 L N 1.972 123.249 121.223 0.089 0.000 2.298 108 L HA 0.577 4.917 4.340 0.000 0.000 0.268 108 L C -0.889 176.079 176.870 0.163 0.000 1.010 108 L CA -1.315 53.602 54.840 0.128 0.000 0.812 108 L CB 0.933 43.075 42.059 0.139 0.000 1.331 108 L HN 0.516 nan 8.230 nan 0.000 0.450 109 Y N 1.286 121.634 120.300 0.081 0.000 2.373 109 Y HA 0.667 5.217 4.550 0.000 0.000 0.336 109 Y C -1.574 174.392 175.900 0.110 0.000 0.979 109 Y CA -1.003 57.141 58.100 0.073 0.000 1.080 109 Y CB 1.729 40.216 38.460 0.046 0.000 1.190 109 Y HN 0.351 nan 8.280 nan 0.000 0.446 110 L N 6.139 127.083 121.223 -0.465 0.000 2.439 110 L HA 0.946 5.286 4.340 0.000 0.000 0.270 110 L C -0.775 175.867 176.870 -0.380 0.000 0.972 110 L CA -0.076 54.669 54.840 -0.158 0.000 0.836 110 L CB 1.746 43.785 42.059 -0.034 0.000 1.255 110 L HN 0.801 nan 8.230 nan 0.000 0.404 111 G N 2.809 111.574 108.800 -0.058 0.000 2.766 111 G HA2 0.957 4.917 3.960 0.000 0.000 0.288 111 G HA3 0.957 4.917 3.960 0.000 0.000 0.288 111 G C -1.938 172.865 174.900 -0.161 0.000 1.408 111 G CA -0.279 44.780 45.100 -0.068 0.000 0.852 111 G HN 1.100 nan 8.290 nan 0.000 0.487 112 A N -1.190 121.473 122.820 -0.262 0.000 2.577 112 A HA 0.856 5.176 4.320 0.000 0.000 0.297 112 A C -0.651 176.833 177.584 -0.168 0.000 1.060 112 A CA 0.076 51.775 52.037 -0.564 0.000 0.697 112 A CB 1.181 19.262 19.000 -1.533 0.000 1.281 112 A HN 2.281 nan 8.150 nan 0.000 0.402 113 V N -1.559 118.245 119.914 -0.184 0.000 3.203 113 V HA 0.875 4.995 4.120 0.000 0.000 0.305 113 V C -0.950 175.118 176.094 -0.044 0.000 1.361 113 V CA -0.898 61.416 62.300 0.024 0.000 1.066 113 V CB 1.465 33.300 31.823 0.021 0.000 1.085 113 V HN 1.042 nan 8.190 nan 0.000 0.456 114 V N 1.830 121.784 119.914 0.067 0.000 2.318 114 V HA 0.351 4.471 4.120 0.000 0.000 0.271 114 V C -0.257 175.843 176.094 0.010 0.000 1.030 114 V CA 0.153 62.472 62.300 0.032 0.000 0.844 114 V CB 0.535 32.417 31.823 0.099 0.000 1.015 114 V HN 1.019 nan 8.190 nan 0.000 0.460 115 D N 4.484 124.876 120.400 -0.013 0.000 2.348 115 D HA 0.091 4.731 4.640 0.000 0.000 0.259 115 D C 1.465 177.767 176.300 0.004 0.000 1.296 115 D CA 0.064 54.061 54.000 -0.004 0.000 0.931 115 D CB 0.589 41.385 40.800 -0.007 0.000 1.067 115 D HN 0.346 nan 8.370 nan 0.000 0.503 116 R N 2.301 122.806 120.500 0.007 0.000 2.159 116 R HA -0.125 4.215 4.340 0.000 0.000 0.237 116 R C 1.799 178.103 176.300 0.007 0.000 1.131 116 R CA 0.747 56.852 56.100 0.009 0.000 0.982 116 R CB -0.170 30.134 30.300 0.006 0.000 0.868 116 R HN 0.389 nan 8.270 nan 0.000 0.453 117 S N 0.384 116.088 115.700 0.006 0.000 2.357 117 S HA -0.086 4.384 4.470 0.000 0.000 0.221 117 S C 1.876 176.481 174.600 0.009 0.000 1.031 117 S CA 1.577 59.781 58.200 0.006 0.000 0.982 117 S CB 0.045 63.248 63.200 0.004 0.000 0.853 117 S HN 0.466 nan 8.310 nan 0.000 0.458 118 S N 0.140 115.846 115.700 0.009 0.000 2.535 118 S HA 0.306 4.776 4.470 0.000 0.000 0.214 118 S C 0.471 175.079 174.600 0.014 0.000 0.980 118 S CA -0.245 57.963 58.200 0.013 0.000 0.907 118 S CB -0.286 62.923 63.200 0.015 0.000 0.790 118 S HN 0.552 nan 8.310 nan 0.000 0.510 119 R N 0.898 121.406 120.500 0.012 0.000 3.336 119 R HA -0.096 4.244 4.340 0.000 0.000 0.260 119 R C -0.774 175.534 176.300 0.014 0.000 1.032 119 R CA 0.492 56.601 56.100 0.015 0.000 0.693 119 R CB -1.442 28.868 30.300 0.017 0.000 1.134 119 R HN 0.399 nan 8.270 nan 0.000 0.433 120 R N -0.661 119.843 120.500 0.006 0.000 2.799 120 R HA 0.444 4.784 4.340 0.000 0.000 0.270 120 R C -0.502 175.775 176.300 -0.038 0.000 1.010 120 R CA -1.042 55.057 56.100 -0.002 0.000 0.916 120 R CB 1.535 31.841 30.300 0.010 0.000 1.228 120 R HN -0.043 nan 8.270 nan 0.000 0.469 121 V N 1.987 121.853 119.914 -0.079 0.000 2.461 121 V HA 0.282 4.402 4.120 0.000 0.000 0.275 121 V C -0.073 175.936 176.094 -0.141 0.000 1.047 121 V CA -0.364 61.798 62.300 -0.230 0.000 0.955 121 V CB 1.474 33.047 31.823 -0.416 0.000 0.988 121 V HN 0.352 nan 8.190 nan 0.000 0.471 122 V N 6.004 125.813 119.914 -0.175 0.000 2.540 122 V HA 0.505 4.625 4.120 0.000 0.000 0.302 122 V C -0.619 175.421 176.094 -0.090 0.000 1.035 122 V CA -0.646 61.632 62.300 -0.036 0.000 0.873 122 V CB 1.750 33.568 31.823 -0.009 0.000 0.992 122 V HN 0.625 nan 8.190 nan 0.000 0.428 123 F N 4.391 124.348 119.950 0.011 0.000 2.421 123 F HA 0.698 5.225 4.527 0.000 0.000 0.337 123 F C 0.337 176.197 175.800 0.100 0.000 1.105 123 F CA -0.430 57.617 58.000 0.077 0.000 1.049 123 F CB 1.734 40.851 39.000 0.195 0.000 1.139 123 F HN 0.269 nan 8.300 nan 0.000 0.479 124 M N 3.439 123.204 119.600 0.274 0.000 2.383 124 M HA 0.737 5.217 4.480 0.000 0.000 0.325 124 M C -0.749 175.760 176.300 0.350 0.000 1.092 124 M CA -0.628 54.824 55.300 0.253 0.000 0.961 124 M CB 2.191 34.910 32.600 0.199 0.000 1.672 124 M HN 0.608 nan 8.290 nan 0.000 0.438 125 A N 1.719 124.719 122.820 0.301 0.000 2.401 125 A HA 0.938 5.258 4.320 0.000 0.000 0.310 125 A C -0.952 176.778 177.584 0.243 0.000 1.075 125 A CA -0.643 51.595 52.037 0.336 0.000 0.746 125 A CB 2.044 21.236 19.000 0.319 0.000 1.277 125 A HN 0.718 nan 8.150 nan 0.000 0.425 126 S N -0.804 115.042 115.700 0.244 0.000 2.550 126 S HA 0.547 5.017 4.470 0.000 0.000 0.270 126 S C 0.608 175.283 174.600 0.125 0.000 1.145 126 S CA 0.348 58.618 58.200 0.116 0.000 0.852 126 S CB 1.258 64.462 63.200 0.006 0.000 1.119 126 S HN 1.498 nan 8.310 nan 0.000 0.465 127 T N -0.076 114.518 114.554 0.067 0.000 3.129 127 T HA 0.244 4.594 4.350 0.000 0.000 0.251 127 T C 0.133 174.861 174.700 0.047 0.000 1.117 127 T CA 0.196 62.331 62.100 0.059 0.000 1.034 127 T CB -0.132 68.760 68.868 0.040 0.000 0.968 127 T HN 0.482 nan 8.240 nan 0.000 0.526 128 E N 2.421 122.640 120.200 0.031 0.000 2.325 128 E HA 0.339 4.689 4.350 0.000 0.000 0.295 128 E C 0.828 177.467 176.600 0.065 0.000 1.461 128 E CA -0.309 56.102 56.400 0.018 0.000 1.698 128 E CB -0.042 29.634 29.700 -0.039 0.000 1.496 128 E HN 0.616 nan 8.360 nan 0.000 0.474 129 G N -0.610 108.252 108.800 0.104 0.000 2.636 129 G HA2 0.330 4.290 3.960 0.000 0.000 0.246 129 G HA3 0.330 4.290 3.960 0.000 0.000 0.246 129 G C 0.960 175.924 174.900 0.106 0.000 1.216 129 G CA 0.053 45.240 45.100 0.145 0.000 0.854 129 G HN 0.388 nan 8.290 nan 0.000 0.572 130 G N -1.984 106.889 108.800 0.122 0.000 2.153 130 G HA2 -0.055 3.905 3.960 0.000 0.000 0.252 130 G HA3 -0.055 3.905 3.960 0.000 0.000 0.252 130 G C 0.045 174.993 174.900 0.080 0.000 0.994 130 G CA 0.490 45.645 45.100 0.092 0.000 0.698 130 G HN 1.389 nan 8.290 nan 0.000 0.521 131 V N -0.646 119.319 119.914 0.084 0.000 3.007 131 V HA 0.403 4.523 4.120 0.000 0.000 0.311 131 V C 0.316 176.433 176.094 0.039 0.000 1.120 131 V CA -1.250 61.077 62.300 0.045 0.000 0.980 131 V CB 2.040 33.869 31.823 0.009 0.000 1.033 131 V HN 0.325 nan 8.190 nan 0.000 0.429 132 E N 1.861 122.074 120.200 0.021 0.000 2.341 132 E HA -0.013 4.337 4.350 0.000 0.000 0.256 132 E C 0.778 177.341 176.600 -0.061 0.000 1.125 132 E CA -0.082 56.325 56.400 0.012 0.000 0.939 132 E CB 0.568 30.269 29.700 0.001 0.000 0.991 132 E HN 0.541 nan 8.360 nan 0.000 0.458 133 I N 4.236 124.728 120.570 -0.130 0.000 2.300 133 I HA -0.345 3.825 4.170 0.000 0.000 0.252 133 I C 1.664 177.658 176.117 -0.204 0.000 1.119 133 I CA 1.709 62.820 61.300 -0.315 0.000 1.384 133 I CB -0.093 37.490 38.000 -0.695 0.000 1.062 133 I HN 0.550 nan 8.210 nan 0.000 0.426 134 E N -0.116 120.013 120.200 -0.119 0.000 2.118 134 E HA -0.280 4.070 4.350 0.000 0.000 0.195 134 E C 2.155 178.707 176.600 -0.080 0.000 0.992 134 E CA 1.465 57.815 56.400 -0.084 0.000 0.804 134 E CB -0.219 29.454 29.700 -0.045 0.000 0.741 134 E HN 0.540 nan 8.360 nan 0.000 0.458 135 K N 0.523 120.877 120.400 -0.076 0.000 2.025 135 K HA -0.098 4.222 4.320 0.000 0.000 0.207 135 K C 2.260 178.814 176.600 -0.077 0.000 1.049 135 K CA 1.230 57.477 56.287 -0.066 0.000 0.933 135 K CB -0.135 32.330 32.500 -0.058 0.000 0.714 135 K HN -0.024 nan 8.250 nan 0.000 0.438 136 V N 1.761 121.613 119.914 -0.103 0.000 2.324 136 V HA -0.314 3.806 4.120 0.000 0.000 0.250 136 V C 2.399 178.420 176.094 -0.122 0.000 1.060 136 V CA 2.082 64.310 62.300 -0.121 0.000 1.042 136 V CB -0.956 30.769 31.823 -0.164 0.000 0.650 136 V HN 0.367 nan 8.190 nan 0.000 0.450 137 A N 1.281 124.026 122.820 -0.125 0.000 1.841 137 A HA -0.286 4.034 4.320 0.000 0.000 0.216 137 A C 2.276 179.821 177.584 -0.065 0.000 1.199 137 A CA 2.098 54.073 52.037 -0.104 0.000 0.621 137 A CB -0.699 18.241 19.000 -0.099 0.000 0.835 137 A HN 0.772 nan 8.150 nan 0.000 0.445 138 E N -0.314 119.854 120.200 -0.053 0.000 2.204 138 E HA -0.204 4.146 4.350 0.000 0.000 0.195 138 E C 1.627 178.214 176.600 -0.022 0.000 0.990 138 E CA 1.416 57.796 56.400 -0.033 0.000 0.821 138 E CB -0.258 29.423 29.700 -0.031 0.000 0.750 138 E HN 0.790 nan 8.360 nan 0.000 0.477 139 E N 0.640 120.823 120.200 -0.028 0.000 2.065 139 E HA -0.013 4.337 4.350 0.000 0.000 0.191 139 E C 0.585 177.195 176.600 0.016 0.000 0.960 139 E CA 1.356 57.749 56.400 -0.010 0.000 0.824 139 E CB 0.464 30.152 29.700 -0.019 0.000 0.793 139 E HN 0.297 nan 8.360 nan 0.000 0.459 140 T N -0.350 114.192 114.554 -0.020 0.000 3.427 140 T HA 0.216 4.566 4.350 0.000 0.000 0.306 140 T C -2.162 172.453 174.700 -0.143 0.000 1.733 140 T CA -1.644 60.440 62.100 -0.027 0.000 1.599 140 T CB 1.021 69.806 68.868 -0.137 0.000 0.964 140 T HN -0.101 nan 8.240 nan 0.000 0.701 141 P HA -0.237 nan 4.420 nan 0.000 0.217 141 P C 1.436 178.682 177.300 -0.090 0.000 1.148 141 P CA 1.430 64.501 63.100 -0.049 0.000 0.828 141 P CB -0.193 31.515 31.700 0.012 0.000 0.783 142 H N -0.749 118.274 119.070 -0.079 0.000 2.567 142 H HA 0.089 4.645 4.556 0.000 0.000 0.276 142 H C 1.504 176.746 175.328 -0.143 0.000 1.016 142 H CA 0.338 56.341 56.048 -0.074 0.000 1.186 142 H CB -1.041 28.708 29.762 -0.022 0.000 1.351 142 H HN 0.221 nan 8.280 nan 0.000 0.605 143 L N 0.655 121.510 121.223 -0.613 0.000 2.640 143 L HA 0.302 4.642 4.340 0.000 0.000 0.230 143 L C 0.437 176.970 176.870 -0.562 0.000 1.123 143 L CA 0.031 54.557 54.840 -0.523 0.000 0.900 143 L CB 0.416 42.211 42.059 -0.439 0.000 1.146 143 L HN 0.095 nan 8.230 nan 0.000 0.484 144 I N 0.162 120.405 120.570 -0.545 0.000 2.339 144 I HA 0.249 4.419 4.170 0.000 0.000 0.290 144 I C -0.435 175.381 176.117 -0.503 0.000 0.994 144 I CA -0.460 60.585 61.300 -0.425 0.000 1.191 144 I CB 1.076 38.936 38.000 -0.234 0.000 1.343 144 I HN 0.038 nan 8.210 nan 0.000 0.458 145 H N 6.075 125.150 119.070 0.008 0.000 2.469 145 H HA 0.580 5.136 4.556 0.000 0.000 0.342 145 H C -0.818 174.536 175.328 0.044 0.000 1.115 145 H CA -0.801 55.257 56.048 0.017 0.000 1.204 145 H CB 1.986 31.748 29.762 0.000 0.000 1.492 145 H HN 0.452 nan 8.280 nan 0.000 0.499 146 K N 1.194 121.685 120.400 0.151 0.000 2.443 146 K HA 0.627 4.947 4.320 0.000 0.000 0.251 146 K C -0.858 175.799 176.600 0.094 0.000 0.972 146 K CA -1.076 55.284 56.287 0.120 0.000 0.833 146 K CB 3.213 35.764 32.500 0.084 0.000 1.317 146 K HN 0.389 nan 8.250 nan 0.000 0.441 147 V N -2.347 117.629 119.914 0.103 0.000 2.932 147 V HA 0.874 4.994 4.120 0.000 0.000 0.307 147 V C -1.318 174.846 176.094 0.118 0.000 1.147 147 V CA -1.003 61.336 62.300 0.066 0.000 0.951 147 V CB 1.632 33.427 31.823 -0.047 0.000 1.031 147 V HN 0.877 nan 8.190 nan 0.000 0.426 148 A N 4.574 127.447 122.820 0.089 0.000 2.330 148 A HA 0.857 5.178 4.320 0.000 0.000 0.327 148 A C -0.353 177.283 177.584 0.087 0.000 1.155 148 A CA -0.858 51.232 52.037 0.088 0.000 0.803 148 A CB 1.005 20.040 19.000 0.058 0.000 1.208 148 A HN 1.082 nan 8.150 nan 0.000 0.477 149 L N 2.154 123.430 121.223 0.089 0.000 2.410 149 L HA 0.133 4.473 4.340 0.000 0.000 0.273 149 L C 0.153 177.051 176.870 0.045 0.000 1.152 149 L CA -0.407 54.471 54.840 0.064 0.000 0.855 149 L CB 0.421 42.503 42.059 0.038 0.000 1.129 149 L HN 0.667 nan 8.230 nan 0.000 0.463 150 D N 5.363 125.793 120.400 0.051 0.000 2.325 150 D HA 0.133 4.773 4.640 0.000 0.000 0.251 150 D C -1.625 174.699 176.300 0.040 0.000 1.196 150 D CA -1.864 52.167 54.000 0.053 0.000 0.866 150 D CB 1.828 42.671 40.800 0.072 0.000 1.101 150 D HN 0.229 nan 8.370 nan 0.000 0.476 151 P HA -0.133 nan 4.420 nan 0.000 0.218 151 P C 1.380 178.700 177.300 0.033 0.000 1.148 151 P CA 0.443 63.563 63.100 0.032 0.000 0.822 151 P CB 0.257 31.975 31.700 0.031 0.000 0.784 152 L N -0.721 120.523 121.223 0.035 0.000 2.270 152 L HA 0.015 4.355 4.340 0.000 0.000 0.210 152 L C 1.755 178.647 176.870 0.036 0.000 1.104 152 L CA 2.288 57.149 54.840 0.034 0.000 0.804 152 L CB -1.233 40.847 42.059 0.034 0.000 0.937 152 L HN 0.040 nan 8.230 nan 0.000 0.450 153 T N -4.069 110.511 114.554 0.042 0.000 2.959 153 T HA 0.551 4.901 4.350 0.000 0.000 0.254 153 T C 0.977 175.698 174.700 0.036 0.000 1.003 153 T CA 0.235 62.362 62.100 0.045 0.000 0.950 153 T CB -0.154 68.754 68.868 0.066 0.000 1.090 153 T HN 0.704 nan 8.240 nan 0.000 0.503 154 G N 2.809 111.625 108.800 0.028 0.000 2.829 154 G HA2 -0.019 3.941 3.960 0.000 0.000 0.628 154 G HA3 -0.019 3.941 3.960 0.000 0.000 0.628 154 G C -2.845 172.053 174.900 -0.004 0.000 1.412 154 G CA -0.614 44.491 45.100 0.008 0.000 0.864 154 G HN 0.483 nan 8.290 nan 0.000 0.544 155 P HA 0.328 nan 4.420 nan 0.000 0.267 155 P C -0.347 176.937 177.300 -0.027 0.000 1.200 155 P CA 0.317 63.369 63.100 -0.081 0.000 0.772 155 P CB 0.596 32.110 31.700 -0.310 0.000 0.855 156 M N 3.147 122.748 119.600 0.002 0.000 2.530 156 M HA 0.296 4.776 4.480 0.000 0.000 0.307 156 M C -1.847 174.441 176.300 -0.021 0.000 1.161 156 M CA -2.816 52.480 55.300 -0.007 0.000 0.903 156 M CB 1.408 34.021 32.600 0.022 0.000 1.711 156 M HN 0.047 nan 8.290 nan 0.000 0.451 157 P HA -0.196 nan 4.420 nan 0.000 0.216 157 P C 1.400 178.700 177.300 -0.000 0.000 1.153 157 P CA 1.769 64.903 63.100 0.056 0.000 0.858 157 P CB -0.363 31.384 31.700 0.079 0.000 0.789 158 Y N 0.132 120.452 120.300 0.034 0.000 2.298 158 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 158 Y C 1.857 177.729 175.900 -0.047 0.000 1.164 158 Y CA 1.198 59.305 58.100 0.012 0.000 1.229 158 Y CB -1.721 36.751 38.460 0.020 0.000 0.977 158 Y HN 0.081 nan 8.280 nan 0.000 0.538 159 Q N 0.423 119.728 119.800 -0.824 0.000 2.137 159 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 159 Q C 2.596 178.122 176.000 -0.789 0.000 0.960 159 Q CA 0.958 56.290 55.803 -0.786 0.000 0.847 159 Q CB -0.370 27.899 28.738 -0.781 0.000 0.915 159 Q HN 0.689 nan 8.270 nan 0.000 0.448 160 G N 0.964 109.319 108.800 -0.741 0.000 2.408 160 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 160 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 160 G C 1.428 176.192 174.900 -0.227 0.000 1.150 160 G CA 0.236 44.985 45.100 -0.584 0.000 0.776 160 G HN 0.136 nan 8.290 nan 0.000 0.542 161 R N 0.072 120.461 120.500 -0.185 0.000 2.081 161 R HA -0.038 4.302 4.340 0.000 0.000 0.235 161 R C 2.454 178.629 176.300 -0.208 0.000 1.131 161 R CA 1.331 57.300 56.100 -0.219 0.000 0.960 161 R CB -0.330 29.963 30.300 -0.011 0.000 0.856 161 R HN 0.514 nan 8.270 nan 0.000 0.436 162 E N 0.901 121.055 120.200 -0.076 0.000 2.070 162 E HA -0.231 4.119 4.350 0.000 0.000 0.197 162 E C 1.974 178.481 176.600 -0.155 0.000 1.004 162 E CA 1.301 57.691 56.400 -0.017 0.000 0.805 162 E CB -0.042 29.647 29.700 -0.020 0.000 0.744 162 E HN 0.275 nan 8.360 nan 0.000 0.451 163 L N 0.224 121.285 121.223 -0.270 0.000 2.017 163 L HA -0.167 4.173 4.340 0.000 0.000 0.208 163 L C 2.750 179.255 176.870 -0.608 0.000 1.073 163 L CA 1.028 55.670 54.840 -0.331 0.000 0.745 163 L CB -0.609 41.339 42.059 -0.185 0.000 0.894 163 L HN 0.228 nan 8.230 nan 0.000 0.432 164 A N 0.246 122.544 122.820 -0.870 0.000 1.892 164 A HA -0.246 4.074 4.320 0.000 0.000 0.218 164 A C 2.023 179.251 177.584 -0.593 0.000 1.188 164 A CA 1.852 53.279 52.037 -1.017 0.000 0.631 164 A CB -0.890 17.595 19.000 -0.858 0.000 0.822 164 A HN 0.302 nan 8.150 nan 0.000 0.447 165 F N 0.119 119.891 119.950 -0.296 0.000 2.171 165 F HA -0.072 4.455 4.527 0.000 0.000 0.300 165 F C 2.273 177.929 175.800 -0.239 0.000 1.090 165 F CA 1.508 59.380 58.000 -0.212 0.000 1.293 165 F CB -0.350 38.558 39.000 -0.153 0.000 1.013 165 F HN 0.156 nan 8.300 nan 0.000 0.486 166 K N 0.021 120.326 120.400 -0.158 0.000 2.211 166 K HA -0.056 4.264 4.320 0.000 0.000 0.203 166 K C 1.754 178.192 176.600 -0.269 0.000 1.050 166 K CA 0.804 56.884 56.287 -0.346 0.000 0.945 166 K CB -0.280 31.766 32.500 -0.757 0.000 0.732 166 K HN 0.308 nan 8.250 nan 0.000 0.451 167 L N -0.214 120.873 121.223 -0.227 0.000 2.591 167 L HA 0.068 4.408 4.340 0.000 0.000 0.228 167 L C 1.068 177.885 176.870 -0.089 0.000 1.133 167 L CA 0.322 55.084 54.840 -0.131 0.000 0.880 167 L CB -0.067 41.862 42.059 -0.216 0.000 1.033 167 L HN 0.400 nan 8.230 nan 0.000 0.450 168 G N 0.447 109.202 108.800 -0.075 0.000 2.148 168 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 168 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 168 G C 0.347 175.232 174.900 -0.025 0.000 0.981 168 G CA -0.033 45.055 45.100 -0.020 0.000 0.670 168 G HN 0.245 nan 8.290 nan 0.000 0.528 169 L N 0.192 121.358 121.223 -0.095 0.000 2.476 169 L HA 0.604 4.944 4.340 0.000 0.000 0.264 169 L C 0.891 177.737 176.870 -0.040 0.000 1.224 169 L CA 0.450 55.233 54.840 -0.095 0.000 0.821 169 L CB 0.499 42.444 42.059 -0.190 0.000 1.101 169 L HN 0.643 nan 8.230 nan 0.000 0.488 170 E N -0.252 119.937 120.200 -0.018 0.000 2.396 170 E HA 0.575 4.925 4.350 0.000 0.000 0.280 170 E C -0.309 176.303 176.600 0.020 0.000 1.065 170 E CA -0.528 55.894 56.400 0.036 0.000 0.831 170 E CB 1.318 31.061 29.700 0.071 0.000 1.272 170 E HN 0.756 nan 8.360 nan 0.000 0.443 171 G N 2.084 110.907 108.800 0.038 0.000 2.553 171 G HA2 -0.410 3.550 3.960 0.000 0.000 0.242 171 G HA3 -0.410 3.550 3.960 0.000 0.000 0.242 171 G C 0.593 175.500 174.900 0.012 0.000 1.277 171 G CA 0.425 45.541 45.100 0.026 0.000 0.910 171 G HN 0.928 nan 8.290 nan 0.000 0.576 172 K N 0.255 120.661 120.400 0.011 0.000 2.281 172 K HA 0.103 4.423 4.320 0.000 0.000 0.203 172 K C 2.432 179.035 176.600 0.005 0.000 1.046 172 K CA 1.824 58.115 56.287 0.008 0.000 0.938 172 K CB -0.177 32.329 32.500 0.010 0.000 0.737 172 K HN 0.454 nan 8.250 nan 0.000 0.458 173 L N 1.278 122.502 121.223 0.002 0.000 2.191 173 L HA -0.138 4.202 4.340 0.000 0.000 0.212 173 L C 2.310 179.179 176.870 -0.001 0.000 1.103 173 L CA 0.505 55.351 54.840 0.010 0.000 0.769 173 L CB -0.303 41.760 42.059 0.006 0.000 0.908 173 L HN 0.054 nan 8.230 nan 0.000 0.438 174 V N -0.231 119.646 119.914 -0.063 0.000 2.307 174 V HA -0.240 3.880 4.120 0.000 0.000 0.245 174 V C 2.567 178.625 176.094 -0.060 0.000 1.045 174 V CA 1.520 63.727 62.300 -0.156 0.000 1.024 174 V CB -0.551 31.100 31.823 -0.286 0.000 0.651 174 V HN 0.541 nan 8.190 nan 0.000 0.449 175 Q N 0.090 119.875 119.800 -0.026 0.000 2.079 175 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 175 Q C 2.103 178.114 176.000 0.019 0.000 0.974 175 Q CA 1.497 57.300 55.803 0.000 0.000 0.840 175 Q CB -0.660 28.080 28.738 0.004 0.000 0.898 175 Q HN 0.653 nan 8.270 nan 0.000 0.430 176 Q N -0.109 119.706 119.800 0.025 0.000 2.096 176 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 176 Q C 1.908 177.922 176.000 0.023 0.000 0.982 176 Q CA 1.412 57.227 55.803 0.019 0.000 0.850 176 Q CB -0.218 28.534 28.738 0.024 0.000 0.901 176 Q HN 0.318 nan 8.270 nan 0.000 0.422 177 F N 0.984 120.890 119.950 -0.074 0.000 2.075 177 F HA -0.218 4.309 4.527 0.000 0.000 0.297 177 F C 2.273 178.042 175.800 -0.052 0.000 1.113 177 F CA 1.785 59.740 58.000 -0.075 0.000 1.218 177 F CB -0.437 38.493 39.000 -0.117 0.000 0.984 177 F HN -0.040 nan 8.300 nan 0.000 0.472 178 T N 0.413 115.072 114.554 0.176 0.000 2.699 178 T HA -0.268 4.082 4.350 0.000 0.000 0.268 178 T C 2.038 176.754 174.700 0.026 0.000 1.036 178 T CA 1.773 63.944 62.100 0.118 0.000 1.147 178 T CB -0.373 68.536 68.868 0.068 0.000 0.862 178 T HN 0.219 nan 8.240 nan 0.000 0.446 179 K N 0.474 120.860 120.400 -0.022 0.000 2.063 179 K HA -0.031 4.289 4.320 0.000 0.000 0.208 179 K C 2.262 178.789 176.600 -0.122 0.000 1.048 179 K CA 1.232 57.486 56.287 -0.055 0.000 0.928 179 K CB -0.297 32.178 32.500 -0.041 0.000 0.713 179 K HN 0.337 nan 8.250 nan 0.000 0.442 180 I N 0.357 120.814 120.570 -0.188 0.000 2.315 180 I HA -0.261 3.909 4.170 0.000 0.000 0.248 180 I C 2.197 178.115 176.117 -0.331 0.000 1.117 180 I CA 0.854 61.987 61.300 -0.278 0.000 1.404 180 I CB -0.265 37.515 38.000 -0.368 0.000 1.071 180 I HN 0.160 nan 8.210 nan 0.000 0.419 181 F N 1.533 121.181 119.950 -0.503 0.000 2.075 181 F HA -0.253 4.274 4.527 0.000 0.000 0.297 181 F C 2.484 178.020 175.800 -0.439 0.000 1.113 181 F CA 1.702 59.379 58.000 -0.537 0.000 1.218 181 F CB -0.259 38.453 39.000 -0.480 0.000 0.984 181 F HN -0.093 nan 8.300 nan 0.000 0.472 182 M N 0.702 119.984 119.600 -0.530 0.000 2.149 182 M HA -0.101 4.379 4.480 0.000 0.000 0.261 182 M C 2.533 178.603 176.300 -0.383 0.000 1.064 182 M CA 1.520 56.512 55.300 -0.513 0.000 1.102 182 M CB -2.288 30.197 32.600 -0.192 0.000 1.369 182 M HN 0.366 nan 8.290 nan 0.000 0.408 183 G N 0.205 108.848 108.800 -0.261 0.000 2.433 183 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 183 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 183 G C 1.676 176.452 174.900 -0.207 0.000 1.186 183 G CA 0.427 45.442 45.100 -0.142 0.000 0.779 183 G HN 0.400 nan 8.290 nan 0.000 0.543 184 L N 0.762 121.829 121.223 -0.260 0.000 2.083 184 L HA -0.070 4.271 4.340 0.000 0.000 0.209 184 L C 3.417 180.295 176.870 0.013 0.000 1.083 184 L CA 0.995 55.753 54.840 -0.136 0.000 0.752 184 L CB -0.412 41.627 42.059 -0.034 0.000 0.899 184 L HN 0.316 nan 8.230 nan 0.000 0.433 185 A N -0.481 122.196 122.820 -0.237 0.000 1.933 185 A HA -0.194 4.126 4.320 0.000 0.000 0.218 185 A C 2.366 179.915 177.584 -0.059 0.000 1.175 185 A CA 2.311 54.246 52.037 -0.170 0.000 0.628 185 A CB -0.845 17.672 19.000 -0.806 0.000 0.814 185 A HN 0.376 nan 8.150 nan 0.000 0.444 186 T N 0.337 114.811 114.554 -0.134 0.000 2.777 186 T HA -0.069 4.281 4.350 0.000 0.000 0.266 186 T C 1.802 176.472 174.700 -0.049 0.000 1.040 186 T CA 1.452 63.525 62.100 -0.045 0.000 1.141 186 T CB -0.395 68.480 68.868 0.012 0.000 0.868 186 T HN 0.434 nan 8.240 nan 0.000 0.444 187 I N 0.244 120.676 120.570 -0.229 0.000 2.142 187 I HA -0.154 4.016 4.170 0.000 0.000 0.240 187 I C 2.142 178.188 176.117 -0.119 0.000 1.078 187 I CA 1.360 62.417 61.300 -0.405 0.000 1.343 187 I CB -0.469 37.190 38.000 -0.568 0.000 1.046 187 I HN 0.126 nan 8.210 nan 0.000 0.405 188 F N 1.630 121.499 119.950 -0.134 0.000 2.087 188 F HA -0.286 4.241 4.527 0.000 0.000 0.299 188 F C 2.275 178.036 175.800 -0.065 0.000 1.100 188 F CA 1.864 59.815 58.000 -0.081 0.000 1.226 188 F CB -0.337 38.644 39.000 -0.032 0.000 0.983 188 F HN -0.089 nan 8.300 nan 0.000 0.479 189 L N -0.738 120.640 121.223 0.258 0.000 2.072 189 L HA -0.151 4.189 4.340 0.000 0.000 0.205 189 L C 2.362 179.267 176.870 0.058 0.000 1.079 189 L CA 1.445 56.382 54.840 0.162 0.000 0.752 189 L CB -0.762 41.362 42.059 0.108 0.000 0.906 189 L HN 0.128 nan 8.230 nan 0.000 0.436 190 E N -0.024 120.197 120.200 0.036 0.000 2.106 190 E HA -0.128 4.222 4.350 0.000 0.000 0.192 190 E C 1.669 178.258 176.600 -0.018 0.000 0.984 190 E CA 0.676 57.091 56.400 0.026 0.000 0.806 190 E CB 0.199 29.950 29.700 0.086 0.000 0.750 190 E HN 0.285 nan 8.360 nan 0.000 0.458 191 R N 0.916 121.378 120.500 -0.063 0.000 2.359 191 R HA 0.066 4.406 4.340 0.000 0.000 0.231 191 R C -0.444 175.757 176.300 -0.165 0.000 0.913 191 R CA 0.026 56.060 56.100 -0.109 0.000 1.075 191 R CB -0.310 29.913 30.300 -0.128 0.000 1.087 191 R HN 0.093 nan 8.270 nan 0.000 0.515 192 D N 1.622 121.932 120.400 -0.151 0.000 2.812 192 D HA -0.181 4.459 4.640 0.000 0.000 0.237 192 D C -0.231 175.887 176.300 -0.302 0.000 1.162 192 D CA 0.746 54.643 54.000 -0.173 0.000 0.740 192 D CB -0.681 40.023 40.800 -0.159 0.000 1.000 192 D HN 0.212 nan 8.370 nan 0.000 0.416 193 L N -0.489 120.401 121.223 -0.554 0.000 2.469 193 L HA 0.510 4.850 4.340 0.000 0.000 0.253 193 L C 1.646 178.000 176.870 -0.860 0.000 1.143 193 L CA -0.018 54.344 54.840 -0.796 0.000 0.804 193 L CB 0.932 42.330 42.059 -1.102 0.000 1.214 193 L HN 0.221 nan 8.230 nan 0.000 0.476 194 A N 0.570 123.017 122.820 -0.621 0.000 1.977 194 A HA 0.374 4.694 4.320 0.000 0.000 0.197 194 A C -0.098 177.412 177.584 -0.123 0.000 1.554 194 A CA 0.194 52.073 52.037 -0.263 0.000 1.037 194 A CB 0.635 19.545 19.000 -0.151 0.000 1.083 194 A HN 0.435 nan 8.150 nan 0.000 0.471 195 L N -0.223 120.876 121.223 -0.206 0.000 2.445 195 L HA 0.777 5.117 4.340 0.000 0.000 0.262 195 L C -1.859 174.968 176.870 -0.071 0.000 0.974 195 L CA -0.425 54.385 54.840 -0.050 0.000 0.822 195 L CB 1.998 44.026 42.059 -0.051 0.000 1.339 195 L HN 0.197 nan 8.230 nan 0.000 0.409 196 I N 3.386 123.963 120.570 0.013 0.000 2.607 196 I HA 0.460 4.630 4.170 0.000 0.000 0.290 196 I C -1.282 174.818 176.117 -0.029 0.000 1.129 196 I CA -0.397 60.906 61.300 0.005 0.000 1.042 196 I CB 2.229 40.248 38.000 0.033 0.000 1.242 196 I HN 0.678 nan 8.210 nan 0.000 0.421 197 E N 7.066 127.249 120.200 -0.028 0.000 2.343 197 E HA 0.355 4.705 4.350 0.000 0.000 0.260 197 E C -1.489 175.029 176.600 -0.137 0.000 0.908 197 E CA -0.546 55.788 56.400 -0.110 0.000 0.814 197 E CB 1.386 31.077 29.700 -0.016 0.000 1.302 197 E HN 0.376 nan 8.360 nan 0.000 0.408 198 I N 4.190 124.594 120.570 -0.277 0.000 2.282 198 I HA 0.304 4.474 4.170 0.000 0.000 0.290 198 I C -0.296 175.649 176.117 -0.286 0.000 1.090 198 I CA -0.510 60.662 61.300 -0.213 0.000 1.231 198 I CB 0.133 37.989 38.000 -0.240 0.000 1.434 198 I HN 0.407 nan 8.210 nan 0.000 0.487 199 N N 9.221 127.838 118.700 -0.138 0.000 2.581 199 N HA 0.448 5.188 4.740 0.000 0.000 0.279 199 N C -2.960 172.570 175.510 0.034 0.000 1.124 199 N CA -1.172 51.852 53.050 -0.043 0.000 0.833 199 N CB 2.737 41.266 38.487 0.070 0.000 1.338 199 N HN 0.207 nan 8.380 nan 0.000 0.533 200 P HA 0.330 nan 4.420 nan 0.000 0.285 200 P C -1.018 176.283 177.300 0.001 0.000 1.269 200 P CA -0.803 62.316 63.100 0.031 0.000 0.844 200 P CB 1.844 33.577 31.700 0.056 0.000 1.094 201 L N 2.593 123.815 121.223 -0.001 0.000 2.264 201 L HA 0.317 4.657 4.340 0.000 0.000 0.287 201 L C -0.790 176.098 176.870 0.031 0.000 1.039 201 L CA -0.567 54.269 54.840 -0.007 0.000 0.829 201 L CB 0.390 42.444 42.059 -0.009 0.000 1.211 201 L HN 0.025 nan 8.230 nan 0.000 0.427 202 V N 6.409 126.338 119.914 0.025 0.000 2.567 202 V HA 0.403 4.523 4.120 0.000 0.000 0.289 202 V C 0.424 176.537 176.094 0.032 0.000 1.049 202 V CA -0.454 61.865 62.300 0.032 0.000 0.969 202 V CB 1.705 33.544 31.823 0.026 0.000 0.995 202 V HN 0.590 nan 8.190 nan 0.000 0.471 203 I N 4.128 124.718 120.570 0.035 0.000 2.321 203 I HA 0.314 4.484 4.170 0.000 0.000 0.291 203 I C 0.747 176.877 176.117 0.022 0.000 0.998 203 I CA -0.263 61.056 61.300 0.031 0.000 1.227 203 I CB 1.772 39.791 38.000 0.032 0.000 1.368 203 I HN 0.744 nan 8.210 nan 0.000 0.466 204 T N 2.501 117.065 114.554 0.018 0.000 2.849 204 T HA 0.257 4.607 4.350 0.000 0.000 0.284 204 T C 1.091 175.798 174.700 0.010 0.000 1.004 204 T CA -0.784 61.324 62.100 0.013 0.000 1.021 204 T CB 1.450 70.324 68.868 0.010 0.000 1.013 204 T HN 0.432 nan 8.240 nan 0.000 0.527 205 K N 0.719 121.123 120.400 0.007 0.000 2.209 205 K HA -0.103 4.217 4.320 0.000 0.000 0.204 205 K C 2.031 178.634 176.600 0.005 0.000 1.048 205 K CA 1.277 57.567 56.287 0.005 0.000 0.940 205 K CB -0.294 32.207 32.500 0.001 0.000 0.729 205 K HN 0.611 nan 8.250 nan 0.000 0.451 206 Q N -0.553 119.250 119.800 0.005 0.000 2.482 206 Q HA 0.087 4.427 4.340 0.000 0.000 0.209 206 Q C 0.644 176.648 176.000 0.007 0.000 0.961 206 Q CA 0.690 56.496 55.803 0.005 0.000 0.945 206 Q CB 0.220 28.961 28.738 0.004 0.000 1.012 206 Q HN 0.463 nan 8.270 nan 0.000 0.515 207 G N 0.549 109.355 108.800 0.009 0.000 2.248 207 G HA2 -0.169 3.791 3.960 0.000 0.000 0.252 207 G HA3 -0.169 3.791 3.960 0.000 0.000 0.252 207 G C -0.894 174.014 174.900 0.013 0.000 1.085 207 G CA 0.041 45.148 45.100 0.012 0.000 0.845 207 G HN 0.237 nan 8.290 nan 0.000 0.494 208 D N -0.756 119.653 120.400 0.015 0.000 2.552 208 D HA 0.565 5.205 4.640 0.000 0.000 0.239 208 D C 0.313 176.625 176.300 0.019 0.000 1.139 208 D CA -0.607 53.403 54.000 0.016 0.000 0.914 208 D CB 1.679 42.486 40.800 0.011 0.000 1.461 208 D HN 0.148 nan 8.370 nan 0.000 0.462 209 L N 1.218 122.452 121.223 0.019 0.000 2.334 209 L HA 0.603 4.943 4.340 0.000 0.000 0.277 209 L C -0.035 176.836 176.870 0.001 0.000 1.075 209 L CA -0.537 54.314 54.840 0.018 0.000 0.804 209 L CB 1.316 43.388 42.059 0.022 0.000 1.174 209 L HN 0.234 nan 8.230 nan 0.000 0.438 210 I N 1.293 121.863 120.570 -0.000 0.000 2.775 210 I HA 0.257 4.427 4.170 0.000 0.000 0.295 210 I C -1.059 175.056 176.117 -0.003 0.000 1.287 210 I CA -0.454 60.846 61.300 -0.000 0.000 1.029 210 I CB 2.048 40.056 38.000 0.013 0.000 1.282 210 I HN 0.596 nan 8.210 nan 0.000 0.426 211 C N 7.309 126.609 119.300 -0.001 0.000 2.289 211 C HA 0.204 4.664 4.460 0.000 0.000 0.340 211 C C 1.487 176.507 174.990 0.050 0.000 1.152 211 C CA -0.518 58.505 59.018 0.007 0.000 1.650 211 C CB -0.495 27.248 27.740 0.006 0.000 2.203 211 C HN 0.692 nan 8.230 nan 0.000 0.511 212 L N 1.849 123.094 121.223 0.036 0.000 2.217 212 L HA 0.095 4.435 4.340 0.000 0.000 0.211 212 L C 0.918 177.821 176.870 0.056 0.000 1.107 212 L CA 1.969 56.836 54.840 0.044 0.000 0.783 212 L CB -0.383 41.696 42.059 0.034 0.000 0.919 212 L HN 0.699 nan 8.230 nan 0.000 0.442 213 D N -2.440 117.997 120.400 0.062 0.000 2.596 213 D HA 0.595 5.235 4.640 0.000 0.000 0.262 213 D C -0.945 175.420 176.300 0.109 0.000 1.210 213 D CA 0.133 54.176 54.000 0.072 0.000 0.873 213 D CB 2.274 43.106 40.800 0.053 0.000 1.408 213 D HN -0.043 nan 8.370 nan 0.000 0.441 214 G N 0.726 109.594 108.800 0.114 0.000 2.755 214 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 214 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 214 G C -1.712 173.231 174.900 0.072 0.000 1.441 214 G CA -0.609 44.605 45.100 0.190 0.000 0.964 214 G HN 0.368 nan 8.290 nan 0.000 0.540 215 K N 1.866 122.306 120.400 0.067 0.000 2.507 215 K HA 0.687 5.007 4.320 0.000 0.000 0.251 215 K C -1.151 175.430 176.600 -0.030 0.000 0.943 215 K CA -0.745 55.533 56.287 -0.016 0.000 0.794 215 K CB 1.541 34.032 32.500 -0.014 0.000 1.188 215 K HN 0.408 nan 8.250 nan 0.000 0.428 216 L N 2.330 123.483 121.223 -0.117 0.000 2.370 216 L HA 0.718 5.058 4.340 0.000 0.000 0.266 216 L C 0.009 176.759 176.870 -0.200 0.000 1.002 216 L CA -1.218 53.534 54.840 -0.146 0.000 0.818 216 L CB 2.300 44.247 42.059 -0.188 0.000 1.325 216 L HN 0.845 nan 8.230 nan 0.000 0.418 217 G N 0.886 109.563 108.800 -0.205 0.000 2.687 217 G HA2 0.707 4.667 3.960 0.000 0.000 0.301 217 G HA3 0.707 4.667 3.960 0.000 0.000 0.301 217 G C -1.330 173.426 174.900 -0.240 0.000 1.416 217 G CA -0.318 44.655 45.100 -0.212 0.000 1.005 217 G HN 0.728 nan 8.290 nan 0.000 0.509 218 A N 1.669 124.358 122.820 -0.218 0.000 2.320 218 A HA 0.693 5.013 4.320 0.000 0.000 0.334 218 A C -0.406 177.075 177.584 -0.172 0.000 1.147 218 A CA -0.617 51.288 52.037 -0.220 0.000 0.820 218 A CB 1.424 20.307 19.000 -0.195 0.000 1.218 218 A HN 0.593 nan 8.150 nan 0.000 0.482 219 D N 1.608 121.908 120.400 -0.168 0.000 2.344 219 D HA 0.292 4.932 4.640 0.000 0.000 0.253 219 D C 1.461 177.712 176.300 -0.081 0.000 1.255 219 D CA 0.806 54.741 54.000 -0.108 0.000 0.894 219 D CB 0.888 41.631 40.800 -0.095 0.000 1.067 219 D HN 0.499 nan 8.370 nan 0.000 0.492 220 G N 4.307 113.074 108.800 -0.055 0.000 2.469 220 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 220 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 220 G C 1.451 176.358 174.900 0.011 0.000 1.150 220 G CA 0.234 45.317 45.100 -0.028 0.000 0.763 220 G HN 0.482 nan 8.290 nan 0.000 0.561 221 N N 0.864 119.583 118.700 0.031 0.000 2.430 221 N HA 0.001 4.741 4.740 0.000 0.000 0.186 221 N C 1.937 177.544 175.510 0.161 0.000 1.032 221 N CA 0.997 54.106 53.050 0.099 0.000 0.893 221 N CB -0.131 38.407 38.487 0.086 0.000 0.957 221 N HN 0.375 nan 8.380 nan 0.000 0.442 222 A N -0.516 122.301 122.820 -0.005 0.000 2.303 222 A HA 0.239 4.559 4.320 0.000 0.000 0.217 222 A C 1.887 179.236 177.584 -0.392 0.000 1.205 222 A CA -0.241 51.655 52.037 -0.236 0.000 0.875 222 A CB -0.106 18.764 19.000 -0.217 0.000 0.910 222 A HN 0.152 nan 8.150 nan 0.000 0.501 223 L N -0.365 120.766 121.223 -0.153 0.000 2.189 223 L HA -0.220 4.120 4.340 0.000 0.000 0.214 223 L C 2.361 179.162 176.870 -0.114 0.000 1.097 223 L CA 1.601 56.367 54.840 -0.124 0.000 0.764 223 L CB -0.772 41.264 42.059 -0.038 0.000 0.900 223 L HN 0.749 nan 8.230 nan 0.000 0.436 224 F N 1.260 121.198 119.950 -0.019 0.000 2.494 224 F HA -0.147 4.380 4.527 0.000 0.000 0.298 224 F C 1.915 177.707 175.800 -0.013 0.000 1.106 224 F CA 0.610 58.601 58.000 -0.015 0.000 1.452 224 F CB -0.656 38.337 39.000 -0.012 0.000 1.085 224 F HN 0.093 nan 8.300 nan 0.000 0.569 225 R N -0.243 119.859 120.500 -0.663 0.000 2.659 225 R HA 0.302 4.642 4.340 0.000 0.000 0.418 225 R C -0.431 175.711 176.300 -0.264 0.000 1.076 225 R CA -0.311 55.538 56.100 -0.419 0.000 1.093 225 R CB -0.089 29.853 30.300 -0.596 0.000 1.400 225 R HN 0.206 nan 8.270 nan 0.000 0.583 226 Q N 0.765 120.441 119.800 -0.208 0.000 3.075 226 Q HA 0.245 4.585 4.340 0.000 0.000 0.318 226 Q C -2.353 173.595 176.000 -0.085 0.000 0.907 226 Q CA -1.888 53.831 55.803 -0.139 0.000 0.882 226 Q CB 1.870 30.512 28.738 -0.159 0.000 1.386 226 Q HN 0.064 nan 8.270 nan 0.000 0.408 227 P HA -0.221 nan 4.420 nan 0.000 0.215 227 P C 0.881 178.163 177.300 -0.030 0.000 1.163 227 P CA 1.423 64.505 63.100 -0.031 0.000 0.894 227 P CB 0.461 32.149 31.700 -0.020 0.000 0.791 228 D N -0.761 119.620 120.400 -0.032 0.000 2.092 228 D HA -0.134 4.506 4.640 0.000 0.000 0.193 228 D C 2.132 178.408 176.300 -0.040 0.000 0.994 228 D CA 1.113 55.096 54.000 -0.029 0.000 0.828 228 D CB -0.755 40.031 40.800 -0.023 0.000 0.963 228 D HN 0.158 nan 8.370 nan 0.000 0.450 229 L N 0.510 121.698 121.223 -0.059 0.000 2.012 229 L HA -0.180 4.160 4.340 0.000 0.000 0.210 229 L C 2.757 179.590 176.870 -0.061 0.000 1.073 229 L CA 1.026 55.821 54.840 -0.076 0.000 0.748 229 L CB -0.385 41.612 42.059 -0.103 0.000 0.891 229 L HN 0.001 nan 8.230 nan 0.000 0.431 230 R N 0.057 120.527 120.500 -0.051 0.000 2.134 230 R HA -0.216 4.124 4.340 0.000 0.000 0.248 230 R C 2.124 178.413 176.300 -0.018 0.000 1.143 230 R CA 1.738 57.819 56.100 -0.032 0.000 0.957 230 R CB -0.093 30.194 30.300 -0.021 0.000 0.867 230 R HN 0.345 nan 8.270 nan 0.000 0.441 231 E N -0.136 120.056 120.200 -0.015 0.000 2.338 231 E HA -0.147 4.203 4.350 0.000 0.000 0.197 231 E C 1.680 178.282 176.600 0.003 0.000 1.007 231 E CA 0.900 57.299 56.400 -0.002 0.000 0.849 231 E CB -0.005 29.696 29.700 0.001 0.000 0.774 231 E HN 0.503 nan 8.360 nan 0.000 0.506 232 M N 0.369 119.961 119.600 -0.013 0.000 2.618 232 M HA 0.023 4.503 4.480 0.000 0.000 0.240 232 M C 1.092 177.396 176.300 0.007 0.000 1.123 232 M CA 0.000 55.294 55.300 -0.011 0.000 1.060 232 M CB 0.051 32.617 32.600 -0.057 0.000 1.535 232 M HN -0.158 nan 8.290 nan 0.000 0.507 233 R N 2.138 122.642 120.500 0.006 0.000 2.522 233 R HA -0.045 4.295 4.340 0.000 0.000 0.284 233 R C -0.719 175.622 176.300 0.069 0.000 1.032 233 R CA 0.451 56.567 56.100 0.026 0.000 1.049 233 R CB 0.365 30.673 30.300 0.014 0.000 0.956 233 R HN -0.083 nan 8.270 nan 0.000 0.422 234 D N 3.700 124.169 120.400 0.116 0.000 2.477 234 D HA 0.067 4.707 4.640 0.000 0.000 0.239 234 D C 0.531 176.873 176.300 0.069 0.000 1.102 234 D CA -0.342 53.723 54.000 0.108 0.000 0.901 234 D CB 1.279 42.164 40.800 0.141 0.000 1.026 234 D HN 0.533 nan 8.370 nan 0.000 0.515 235 Q N 1.407 121.240 119.800 0.055 0.000 2.152 235 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 235 Q C 1.813 177.832 176.000 0.032 0.000 0.985 235 Q CA 1.616 57.446 55.803 0.045 0.000 0.863 235 Q CB -0.415 28.348 28.738 0.041 0.000 0.904 235 Q HN 0.653 nan 8.270 nan 0.000 0.422 236 S N 0.563 116.276 115.700 0.022 0.000 2.440 236 S HA -0.155 4.315 4.470 0.000 0.000 0.238 236 S C 1.619 176.211 174.600 -0.012 0.000 1.010 236 S CA 0.827 59.033 58.200 0.011 0.000 0.972 236 S CB -0.055 63.153 63.200 0.013 0.000 0.774 236 S HN 0.258 nan 8.310 nan 0.000 0.501 237 Q N 0.983 120.750 119.800 -0.056 0.000 2.482 237 Q HA 0.262 4.602 4.340 0.000 0.000 0.209 237 Q C 0.154 176.153 176.000 -0.001 0.000 0.961 237 Q CA 0.625 56.369 55.803 -0.099 0.000 0.945 237 Q CB -0.024 28.480 28.738 -0.390 0.000 1.012 237 Q HN 0.800 nan 8.270 nan 0.000 0.515 238 E N 0.171 120.389 120.200 0.030 0.000 2.355 238 E HA 0.203 4.553 4.350 0.000 0.000 0.261 238 E C -0.924 175.709 176.600 0.055 0.000 0.943 238 E CA -0.898 55.532 56.400 0.050 0.000 0.806 238 E CB 0.778 30.516 29.700 0.062 0.000 1.286 238 E HN -0.172 nan 8.360 nan 0.000 0.424 239 D N 1.735 122.178 120.400 0.072 0.000 2.371 239 D HA 0.029 4.669 4.640 0.000 0.000 0.256 239 D C -1.435 174.925 176.300 0.100 0.000 1.193 239 D CA -2.027 52.030 54.000 0.094 0.000 0.881 239 D CB 0.971 41.849 40.800 0.130 0.000 1.143 239 D HN 0.100 nan 8.370 nan 0.000 0.473 240 P HA -0.157 nan 4.420 nan 0.000 0.218 240 P C 1.089 178.435 177.300 0.075 0.000 1.148 240 P CA 0.900 64.041 63.100 0.069 0.000 0.822 240 P CB 0.352 32.083 31.700 0.051 0.000 0.784 241 R N 0.112 120.665 120.500 0.089 0.000 2.120 241 R HA -0.111 4.229 4.340 0.000 0.000 0.234 241 R C 2.423 178.790 176.300 0.113 0.000 1.123 241 R CA 1.217 57.342 56.100 0.041 0.000 0.975 241 R CB -0.416 29.872 30.300 -0.020 0.000 0.866 241 R HN 0.348 nan 8.270 nan 0.000 0.446 242 E N 0.490 120.823 120.200 0.223 0.000 2.031 242 E HA -0.182 4.168 4.350 0.000 0.000 0.193 242 E C 2.071 178.760 176.600 0.149 0.000 0.994 242 E CA 1.361 57.905 56.400 0.240 0.000 0.800 242 E CB -0.117 29.698 29.700 0.192 0.000 0.752 242 E HN 0.364 nan 8.360 nan 0.000 0.447 243 A N 0.940 123.825 122.820 0.108 0.000 1.972 243 A HA -0.262 4.058 4.320 0.000 0.000 0.219 243 A C 2.090 179.723 177.584 0.082 0.000 1.169 243 A CA 1.542 53.629 52.037 0.083 0.000 0.635 243 A CB -0.477 18.562 19.000 0.065 0.000 0.810 243 A HN 0.246 nan 8.150 nan 0.000 0.446 244 Q N -0.597 119.251 119.800 0.080 0.000 2.124 244 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 244 Q C 2.177 178.250 176.000 0.121 0.000 0.977 244 Q CA 1.431 57.286 55.803 0.087 0.000 0.850 244 Q CB -0.283 28.486 28.738 0.053 0.000 0.901 244 Q HN 0.625 nan 8.270 nan 0.000 0.429 245 A N 0.603 123.479 122.820 0.094 0.000 1.897 245 A HA -0.026 4.294 4.320 0.000 0.000 0.215 245 A C 2.263 179.936 177.584 0.147 0.000 1.181 245 A CA 1.372 53.475 52.037 0.111 0.000 0.620 245 A CB -0.812 18.246 19.000 0.098 0.000 0.821 245 A HN 0.517 nan 8.150 nan 0.000 0.443 246 A N -0.718 122.176 122.820 0.122 0.000 1.978 246 A HA -0.254 4.066 4.320 0.000 0.000 0.220 246 A C 2.141 179.766 177.584 0.069 0.000 1.170 246 A CA 1.881 53.975 52.037 0.096 0.000 0.636 246 A CB -0.569 18.478 19.000 0.079 0.000 0.810 246 A HN 0.658 nan 8.150 nan 0.000 0.448 247 Q N -2.087 117.752 119.800 0.066 0.000 2.170 247 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 247 Q C 1.077 177.015 176.000 -0.102 0.000 0.976 247 Q CA 1.442 57.236 55.803 -0.014 0.000 0.858 247 Q CB -0.138 28.606 28.738 0.010 0.000 0.907 247 Q HN 0.831 nan 8.270 nan 0.000 0.433 248 W N 0.967 122.266 121.300 -0.001 0.000 3.325 248 W HA 0.209 4.869 4.660 0.000 0.000 0.370 248 W C -0.557 175.958 176.519 -0.005 0.000 1.169 248 W CA -0.052 57.289 57.345 -0.006 0.000 1.874 248 W CB 0.588 30.039 29.460 -0.015 0.000 1.076 248 W HN 0.137 nan 8.180 nan 0.000 0.684 249 E N 0.455 120.738 120.200 0.138 0.000 2.271 249 E HA -0.220 4.130 4.350 0.000 0.000 0.223 249 E C -0.796 175.872 176.600 0.113 0.000 1.223 249 E CA 0.269 56.729 56.400 0.100 0.000 0.704 249 E CB -1.740 28.004 29.700 0.072 0.000 1.194 249 E HN 0.264 nan 8.360 nan 0.000 0.375 250 L N 0.298 121.592 121.223 0.119 0.000 2.388 250 L HA 0.512 4.852 4.340 0.000 0.000 0.264 250 L C 0.057 176.992 176.870 0.108 0.000 0.998 250 L CA -1.112 53.780 54.840 0.087 0.000 0.817 250 L CB 1.750 43.852 42.059 0.073 0.000 1.338 250 L HN -0.019 nan 8.230 nan 0.000 0.414 251 N N 1.793 120.551 118.700 0.096 0.000 2.446 251 N HA 0.346 5.086 4.740 0.000 0.000 0.265 251 N C -1.549 174.101 175.510 0.234 0.000 0.975 251 N CA -0.276 52.887 53.050 0.188 0.000 0.928 251 N CB 1.865 40.502 38.487 0.249 0.000 1.160 251 N HN 0.435 nan 8.380 nan 0.000 0.495 252 Y N 1.633 122.021 120.300 0.145 0.000 2.485 252 Y HA 0.635 5.185 4.550 0.000 0.000 0.345 252 Y C -1.159 174.870 175.900 0.216 0.000 0.998 252 Y CA -0.700 57.491 58.100 0.150 0.000 1.059 252 Y CB 1.400 39.900 38.460 0.067 0.000 1.234 252 Y HN 0.177 nan 8.280 nan 0.000 0.461 253 V N 4.877 124.465 119.914 -0.545 0.000 2.697 253 V HA 0.622 4.742 4.120 0.000 0.000 0.300 253 V C -0.590 175.082 176.094 -0.703 0.000 1.115 253 V CA -0.758 61.271 62.300 -0.451 0.000 0.912 253 V CB 1.393 33.137 31.823 -0.132 0.000 1.024 253 V HN 1.041 nan 8.190 nan 0.000 0.431 254 A N 4.970 127.435 122.820 -0.590 0.000 2.371 254 A HA 0.888 5.208 4.320 0.000 0.000 0.257 254 A C -0.714 176.798 177.584 -0.120 0.000 1.089 254 A CA 0.143 52.000 52.037 -0.301 0.000 0.794 254 A CB 0.606 19.581 19.000 -0.040 0.000 1.029 254 A HN 0.702 nan 8.150 nan 0.000 0.488 255 L N 0.194 121.387 121.223 -0.049 0.000 2.205 255 L HA 0.478 4.818 4.340 0.000 0.000 0.242 255 L C -0.727 176.151 176.870 0.014 0.000 1.115 255 L CA -0.396 54.435 54.840 -0.014 0.000 0.987 255 L CB 1.309 43.364 42.059 -0.006 0.000 1.568 255 L HN 0.620 nan 8.230 nan 0.000 0.450 256 D N 0.708 121.119 120.400 0.018 0.000 2.460 256 D HA 0.621 5.261 4.640 0.000 0.000 0.232 256 D C -0.283 176.035 176.300 0.029 0.000 1.079 256 D CA 0.076 54.092 54.000 0.026 0.000 0.864 256 D CB 1.586 42.399 40.800 0.022 0.000 1.048 256 D HN 0.662 nan 8.370 nan 0.000 0.523 257 G N 1.347 110.168 108.800 0.035 0.000 2.490 257 G HA2 0.190 4.150 3.960 0.000 0.000 0.297 257 G HA3 0.190 4.150 3.960 0.000 0.000 0.297 257 G C -0.296 174.628 174.900 0.040 0.000 1.368 257 G CA -0.789 44.333 45.100 0.036 0.000 0.795 257 G HN 0.330 nan 8.290 nan 0.000 0.483 258 N N -1.449 117.274 118.700 0.039 0.000 2.171 258 N HA 0.258 4.998 4.740 0.000 0.000 0.212 258 N C 0.027 175.563 175.510 0.043 0.000 1.184 258 N CA -0.036 53.038 53.050 0.040 0.000 0.888 258 N CB 0.950 39.457 38.487 0.034 0.000 1.038 258 N HN 0.398 nan 8.380 nan 0.000 0.517 259 I N 1.025 121.621 120.570 0.044 0.000 2.354 259 I HA 0.446 4.616 4.170 0.000 0.000 0.286 259 I C 0.403 176.549 176.117 0.048 0.000 1.007 259 I CA -1.183 60.143 61.300 0.044 0.000 1.167 259 I CB 1.458 39.481 38.000 0.039 0.000 1.320 259 I HN 0.069 nan 8.210 nan 0.000 0.458 260 G N 5.001 113.833 108.800 0.053 0.000 2.503 260 G HA2 0.432 4.392 3.960 0.000 0.000 0.257 260 G HA3 0.432 4.392 3.960 0.000 0.000 0.257 260 G C -0.782 174.131 174.900 0.021 0.000 1.214 260 G CA -0.124 45.007 45.100 0.051 0.000 0.839 260 G HN 0.657 nan 8.290 nan 0.000 0.559 261 C N 1.738 121.038 119.300 0.000 0.000 2.482 261 C HA 0.683 5.143 4.460 0.000 0.000 0.317 261 C C 0.073 175.004 174.990 -0.099 0.000 1.197 261 C CA -0.664 58.331 59.018 -0.037 0.000 1.432 261 C CB 0.899 28.628 27.740 -0.019 0.000 2.062 261 C HN 0.776 nan 8.230 nan 0.000 0.471 262 M N 4.178 123.698 119.600 -0.134 0.000 2.067 262 M HA 0.666 5.146 4.480 0.000 0.000 0.286 262 M C -1.740 174.470 176.300 -0.149 0.000 0.922 262 M CA -0.032 55.152 55.300 -0.193 0.000 0.937 262 M CB 0.808 33.224 32.600 -0.307 0.000 1.550 262 M HN 0.567 nan 8.290 nan 0.000 0.433 263 V N 4.111 123.933 119.914 -0.154 0.000 2.962 263 V HA 0.522 4.642 4.120 0.000 0.000 0.313 263 V C -0.603 175.433 176.094 -0.097 0.000 1.099 263 V CA -1.028 61.212 62.300 -0.101 0.000 0.971 263 V CB 2.428 34.205 31.823 -0.077 0.000 1.028 263 V HN 0.865 nan 8.190 nan 0.000 0.430 264 N N 2.237 120.913 118.700 -0.039 0.000 2.457 264 N HA 0.626 5.366 4.740 0.000 0.000 0.250 264 N C -0.136 175.371 175.510 -0.005 0.000 0.982 264 N CA 0.282 53.319 53.050 -0.022 0.000 0.941 264 N CB 1.634 40.126 38.487 0.009 0.000 1.120 264 N HN 1.344 nan 8.380 nan 0.000 0.505 265 G N 0.177 108.969 108.800 -0.012 0.000 3.014 265 G HA2 0.243 4.203 3.960 0.000 0.000 0.683 265 G HA3 0.243 4.203 3.960 0.000 0.000 0.683 265 G C 0.382 175.306 174.900 0.041 0.000 1.271 265 G CA -0.312 44.796 45.100 0.014 0.000 0.843 265 G HN 0.748 nan 8.290 nan 0.000 0.612 266 A N 1.203 124.084 122.820 0.102 0.000 1.873 266 A HA 0.310 4.630 4.320 0.000 0.000 0.215 266 A C 2.786 180.496 177.584 0.210 0.000 1.186 266 A CA 2.700 54.882 52.037 0.241 0.000 0.616 266 A CB -0.883 18.258 19.000 0.235 0.000 0.823 266 A HN 2.294 nan 8.150 nan 0.000 0.442 267 G N -0.243 108.621 108.800 0.106 0.000 2.433 267 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 267 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 267 G C 1.483 176.427 174.900 0.073 0.000 1.186 267 G CA 1.209 46.353 45.100 0.073 0.000 0.779 267 G HN 0.456 nan 8.290 nan 0.000 0.543 268 L N 1.379 122.631 121.223 0.049 0.000 2.131 268 L HA 0.134 4.474 4.340 0.000 0.000 0.210 268 L C 3.054 179.957 176.870 0.056 0.000 1.092 268 L CA 1.862 56.726 54.840 0.040 0.000 0.759 268 L CB -0.635 41.438 42.059 0.023 0.000 0.903 268 L HN 0.262 nan 8.230 nan 0.000 0.435 269 A N -0.758 122.103 122.820 0.069 0.000 1.858 269 A HA -0.247 4.073 4.320 0.000 0.000 0.216 269 A C 2.285 179.970 177.584 0.168 0.000 1.190 269 A CA 2.167 54.235 52.037 0.051 0.000 0.617 269 A CB -0.551 18.398 19.000 -0.086 0.000 0.827 269 A HN 0.472 nan 8.150 nan 0.000 0.443 270 M N -0.587 119.170 119.600 0.262 0.000 2.159 270 M HA -0.120 4.360 4.480 0.000 0.000 0.263 270 M C 2.285 178.649 176.300 0.106 0.000 1.063 270 M CA 1.430 56.844 55.300 0.190 0.000 1.110 270 M CB -0.622 32.048 32.600 0.117 0.000 1.374 270 M HN 0.541 nan 8.290 nan 0.000 0.411 271 G N -0.504 108.346 108.800 0.084 0.000 2.422 271 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 271 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 271 G C 1.453 176.389 174.900 0.060 0.000 1.146 271 G CA 1.412 46.548 45.100 0.060 0.000 0.769 271 G HN 0.376 nan 8.290 nan 0.000 0.547 272 T N 1.095 115.684 114.554 0.059 0.000 2.857 272 T HA -0.010 4.340 4.350 0.000 0.000 0.266 272 T C 2.505 177.236 174.700 0.051 0.000 1.048 272 T CA 1.072 63.200 62.100 0.046 0.000 1.139 272 T CB -0.154 68.732 68.868 0.030 0.000 0.874 272 T HN 0.194 nan 8.240 nan 0.000 0.455 273 M N 0.978 120.618 119.600 0.068 0.000 2.086 273 M HA -0.098 4.382 4.480 0.000 0.000 0.261 273 M C 2.058 178.397 176.300 0.064 0.000 1.067 273 M CA 1.422 56.764 55.300 0.070 0.000 1.116 273 M CB -0.363 32.295 32.600 0.097 0.000 1.348 273 M HN 0.040 nan 8.290 nan 0.000 0.407 274 D N 0.608 121.047 120.400 0.064 0.000 2.104 274 D HA -0.161 4.479 4.640 0.000 0.000 0.194 274 D C 1.797 178.143 176.300 0.075 0.000 0.994 274 D CA 1.218 55.254 54.000 0.059 0.000 0.830 274 D CB -0.296 40.535 40.800 0.051 0.000 0.959 274 D HN 0.346 nan 8.370 nan 0.000 0.452 275 I N 0.092 120.712 120.570 0.083 0.000 2.493 275 I HA -0.207 3.963 4.170 0.000 0.000 0.254 275 I C 1.890 178.098 176.117 0.151 0.000 1.160 275 I CA 0.638 62.011 61.300 0.123 0.000 1.445 275 I CB 0.237 38.285 38.000 0.080 0.000 1.086 275 I HN -0.140 nan 8.210 nan 0.000 0.433 276 V N 0.950 120.916 119.914 0.087 0.000 2.379 276 V HA -0.259 3.861 4.120 0.000 0.000 0.245 276 V C 2.425 178.580 176.094 0.101 0.000 1.044 276 V CA 1.951 64.298 62.300 0.077 0.000 1.036 276 V CB -0.537 31.315 31.823 0.048 0.000 0.664 276 V HN 0.366 nan 8.190 nan 0.000 0.453 277 K N 0.230 120.679 120.400 0.082 0.000 2.057 277 K HA -0.182 4.138 4.320 0.000 0.000 0.207 277 K C 1.916 178.557 176.600 0.068 0.000 1.049 277 K CA 1.540 57.866 56.287 0.065 0.000 0.931 277 K CB -0.571 31.958 32.500 0.048 0.000 0.714 277 K HN 0.284 nan 8.250 nan 0.000 0.440 278 L N 0.510 121.788 121.223 0.091 0.000 2.042 278 L HA -0.143 4.197 4.340 0.000 0.000 0.210 278 L C 0.982 177.845 176.870 -0.012 0.000 1.076 278 L CA 1.909 56.778 54.840 0.049 0.000 0.749 278 L CB -0.502 41.608 42.059 0.084 0.000 0.893 278 L HN 0.326 nan 8.230 nan 0.000 0.432 279 H N -0.420 118.659 119.070 0.016 0.000 2.660 279 H HA 0.416 4.972 4.556 0.000 0.000 0.310 279 H C 1.329 176.666 175.328 0.014 0.000 1.080 279 H CA 0.299 56.356 56.048 0.015 0.000 1.145 279 H CB -0.456 29.315 29.762 0.015 0.000 1.432 279 H HN 0.387 nan 8.280 nan 0.000 0.542 280 G N -0.421 108.426 108.800 0.077 0.000 2.143 280 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 280 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 280 G C 0.703 175.637 174.900 0.057 0.000 0.981 280 G CA 0.078 45.210 45.100 0.053 0.000 0.665 280 G HN 0.777 nan 8.290 nan 0.000 0.528 281 G N -0.988 107.853 108.800 0.069 0.000 2.488 281 G HA2 0.609 4.569 3.960 0.000 0.000 0.318 281 G HA3 0.609 4.569 3.960 0.000 0.000 0.318 281 G C -0.659 174.269 174.900 0.046 0.000 1.188 281 G CA -0.342 44.791 45.100 0.055 0.000 0.944 281 G HN 0.231 nan 8.290 nan 0.000 0.495 282 E N 1.126 121.350 120.200 0.040 0.000 2.331 282 E HA 0.348 4.698 4.350 0.000 0.000 0.243 282 E C -2.304 174.319 176.600 0.038 0.000 0.925 282 E CA -2.187 54.235 56.400 0.036 0.000 0.760 282 E CB 1.772 31.491 29.700 0.032 0.000 1.254 282 E HN 0.209 nan 8.360 nan 0.000 0.419 283 P HA -0.048 nan 4.420 nan 0.000 0.263 283 P C -0.069 177.257 177.300 0.042 0.000 1.195 283 P CA 0.204 63.330 63.100 0.044 0.000 0.762 283 P CB 1.494 33.224 31.700 0.050 0.000 0.799 284 A N 3.700 126.549 122.820 0.048 0.000 2.178 284 A HA 0.046 4.366 4.320 0.000 0.000 0.211 284 A C 0.940 178.554 177.584 0.050 0.000 1.157 284 A CA 0.577 52.645 52.037 0.052 0.000 0.780 284 A CB -0.398 18.640 19.000 0.064 0.000 0.828 284 A HN 0.808 nan 8.150 nan 0.000 0.476 285 N N -2.493 116.235 118.700 0.048 0.000 3.373 285 N HA 0.244 4.984 4.740 0.000 0.000 0.275 285 N C -1.557 173.997 175.510 0.072 0.000 1.489 285 N CA -0.493 52.566 53.050 0.014 0.000 0.872 285 N CB 0.516 39.043 38.487 0.066 0.000 1.555 285 N HN 0.136 nan 8.380 nan 0.000 0.500 286 F N 0.721 120.585 119.950 -0.143 0.000 2.536 286 F HA 0.705 5.232 4.527 0.000 0.000 0.322 286 F C -1.796 173.989 175.800 -0.025 0.000 1.144 286 F CA -0.813 57.139 58.000 -0.080 0.000 0.924 286 F CB 1.238 40.176 39.000 -0.104 0.000 1.181 286 F HN 0.500 nan 8.300 nan 0.000 0.438 287 L N 6.811 127.674 121.223 -0.600 0.000 2.555 287 L HA 0.409 4.749 4.340 0.000 0.000 0.264 287 L C -1.829 174.707 176.870 -0.557 0.000 0.972 287 L CA -0.449 54.149 54.840 -0.403 0.000 0.876 287 L CB 1.090 43.116 42.059 -0.055 0.000 1.216 287 L HN 0.679 nan 8.230 nan 0.000 0.415 288 D N 3.933 123.954 120.400 -0.631 0.000 2.359 288 D HA 0.304 4.944 4.640 0.000 0.000 0.230 288 D C -0.671 175.538 176.300 -0.150 0.000 1.118 288 D CA -0.199 53.574 54.000 -0.378 0.000 0.844 288 D CB 1.439 42.060 40.800 -0.298 0.000 1.059 288 D HN 0.306 nan 8.370 nan 0.000 0.493 289 V N 5.349 125.195 119.914 -0.114 0.000 2.381 289 V HA 0.305 4.425 4.120 0.000 0.000 0.257 289 V C 1.663 177.749 176.094 -0.013 0.000 1.057 289 V CA 0.399 62.667 62.300 -0.054 0.000 1.013 289 V CB 0.433 32.220 31.823 -0.060 0.000 1.069 289 V HN 0.787 nan 8.190 nan 0.000 0.484 290 G N 4.389 113.198 108.800 0.015 0.000 2.496 290 G HA2 0.078 4.038 3.960 0.000 0.000 0.214 290 G HA3 0.078 4.038 3.960 0.000 0.000 0.214 290 G C 0.908 175.829 174.900 0.035 0.000 1.234 290 G CA 0.521 45.639 45.100 0.030 0.000 0.807 290 G HN 0.852 nan 8.290 nan 0.000 0.543 291 G N -0.189 108.642 108.800 0.052 0.000 2.684 291 G HA2 0.441 4.401 3.960 0.000 0.000 0.255 291 G HA3 0.441 4.401 3.960 0.000 0.000 0.255 291 G C 0.706 175.636 174.900 0.051 0.000 1.219 291 G CA 0.119 45.252 45.100 0.055 0.000 0.901 291 G HN 0.591 nan 8.290 nan 0.000 0.548 292 G N -1.219 107.612 108.800 0.050 0.000 2.391 292 G HA2 0.493 4.453 3.960 0.000 0.000 0.234 292 G HA3 0.493 4.453 3.960 0.000 0.000 0.234 292 G C 0.725 175.652 174.900 0.045 0.000 1.284 292 G CA 0.378 45.504 45.100 0.043 0.000 0.873 292 G HN 1.244 nan 8.290 nan 0.000 0.549 293 A N 2.542 125.379 122.820 0.029 0.000 3.046 293 A HA 0.459 4.779 4.320 0.000 0.000 0.259 293 A C 1.393 178.990 177.584 0.022 0.000 1.843 293 A CA 0.387 52.433 52.037 0.015 0.000 1.451 293 A CB -1.157 17.844 19.000 0.002 0.000 1.025 293 A HN 1.157 nan 8.150 nan 0.000 0.625 294 T N -2.182 112.395 114.554 0.039 0.000 2.766 294 T HA 0.170 4.520 4.350 0.000 0.000 0.295 294 T C 1.182 175.893 174.700 0.019 0.000 1.024 294 T CA 0.200 62.325 62.100 0.042 0.000 1.018 294 T CB 0.808 69.722 68.868 0.076 0.000 1.002 294 T HN 0.507 nan 8.240 nan 0.000 0.532 295 K N 0.304 120.715 120.400 0.018 0.000 2.063 295 K HA -0.174 4.146 4.320 0.000 0.000 0.208 295 K C 2.016 178.594 176.600 -0.037 0.000 1.048 295 K CA 1.772 58.061 56.287 0.003 0.000 0.928 295 K CB -0.196 32.307 32.500 0.006 0.000 0.713 295 K HN 0.692 nan 8.250 nan 0.000 0.442 296 E N 0.314 120.491 120.200 -0.040 0.000 2.031 296 E HA -0.138 4.212 4.350 0.000 0.000 0.193 296 E C 2.066 178.428 176.600 -0.396 0.000 0.994 296 E CA 1.235 57.542 56.400 -0.155 0.000 0.800 296 E CB -0.102 29.611 29.700 0.020 0.000 0.752 296 E HN 0.231 nan 8.360 nan 0.000 0.447 297 R N 0.214 120.593 120.500 -0.202 0.000 2.092 297 R HA -0.075 4.265 4.340 0.000 0.000 0.231 297 R C 2.063 178.236 176.300 -0.212 0.000 1.119 297 R CA 1.022 56.995 56.100 -0.211 0.000 0.970 297 R CB -0.134 30.224 30.300 0.096 0.000 0.864 297 R HN 0.084 nan 8.270 nan 0.000 0.440 298 V N 0.256 120.097 119.914 -0.121 0.000 2.490 298 V HA -0.212 3.908 4.120 0.000 0.000 0.250 298 V C 2.070 178.138 176.094 -0.044 0.000 1.061 298 V CA 2.112 64.354 62.300 -0.098 0.000 1.064 298 V CB -0.425 31.392 31.823 -0.009 0.000 0.670 298 V HN 0.442 nan 8.190 nan 0.000 0.461 299 T N -0.674 113.839 114.554 -0.069 0.000 2.737 299 T HA -0.158 4.192 4.350 0.000 0.000 0.265 299 T C 1.930 176.549 174.700 -0.135 0.000 1.038 299 T CA 1.301 63.379 62.100 -0.037 0.000 1.144 299 T CB -0.230 68.560 68.868 -0.130 0.000 0.866 299 T HN 0.397 nan 8.240 nan 0.000 0.434 300 E N 1.244 121.222 120.200 -0.370 0.000 2.085 300 E HA -0.083 4.267 4.350 0.000 0.000 0.194 300 E C 2.541 178.986 176.600 -0.259 0.000 0.994 300 E CA 1.201 57.341 56.400 -0.434 0.000 0.801 300 E CB -0.571 28.618 29.700 -0.853 0.000 0.743 300 E HN 0.497 nan 8.360 nan 0.000 0.453 301 A N 0.623 123.297 122.820 -0.242 0.000 1.883 301 A HA -0.192 4.128 4.320 0.000 0.000 0.217 301 A C 2.118 179.571 177.584 -0.219 0.000 1.186 301 A CA 1.404 53.295 52.037 -0.243 0.000 0.624 301 A CB -0.898 17.920 19.000 -0.304 0.000 0.822 301 A HN 0.168 nan 8.150 nan 0.000 0.444 302 F N 0.425 120.297 119.950 -0.131 0.000 2.069 302 F HA -0.161 4.366 4.527 0.000 0.000 0.298 302 F C 2.417 178.152 175.800 -0.109 0.000 1.113 302 F CA 1.909 59.848 58.000 -0.101 0.000 1.214 302 F CB -0.341 38.604 39.000 -0.092 0.000 0.978 302 F HN 0.132 nan 8.300 nan 0.000 0.474 303 K N 0.177 120.618 120.400 0.070 0.000 2.044 303 K HA -0.217 4.103 4.320 0.000 0.000 0.210 303 K C 2.103 178.665 176.600 -0.064 0.000 1.049 303 K CA 1.998 58.277 56.287 -0.014 0.000 0.927 303 K CB -0.712 31.750 32.500 -0.064 0.000 0.713 303 K HN 0.312 nan 8.250 nan 0.000 0.443 304 I N 0.901 121.388 120.570 -0.138 0.000 2.179 304 I HA -0.280 3.890 4.170 0.000 0.000 0.242 304 I C 2.427 178.399 176.117 -0.242 0.000 1.088 304 I CA 1.204 62.352 61.300 -0.253 0.000 1.357 304 I CB -0.342 37.416 38.000 -0.403 0.000 1.051 304 I HN 0.117 nan 8.210 nan 0.000 0.409 305 I N 0.718 121.201 120.570 -0.145 0.000 2.142 305 I HA -0.299 3.871 4.170 0.000 0.000 0.240 305 I C 2.318 178.460 176.117 0.041 0.000 1.078 305 I CA 1.598 62.892 61.300 -0.009 0.000 1.343 305 I CB -0.272 37.736 38.000 0.012 0.000 1.046 305 I HN 0.203 nan 8.210 nan 0.000 0.405 306 L N 0.665 121.918 121.223 0.049 0.000 2.549 306 L HA -0.105 4.235 4.340 0.000 0.000 0.229 306 L C 2.506 179.393 176.870 0.029 0.000 1.158 306 L CA 0.781 55.654 54.840 0.056 0.000 0.842 306 L CB -0.601 41.498 42.059 0.067 0.000 0.952 306 L HN 0.362 nan 8.230 nan 0.000 0.452 307 S N -2.112 113.592 115.700 0.006 0.000 2.507 307 S HA -0.129 4.341 4.470 0.000 0.000 0.235 307 S C 0.809 175.427 174.600 0.030 0.000 0.988 307 S CA 0.235 58.438 58.200 0.004 0.000 0.944 307 S CB -0.324 62.863 63.200 -0.023 0.000 0.762 307 S HN 0.352 nan 8.310 nan 0.000 0.526 308 D N 1.389 121.820 120.400 0.052 0.000 2.317 308 D HA 0.232 4.872 4.640 0.000 0.000 0.234 308 D C -0.387 175.944 176.300 0.051 0.000 1.112 308 D CA -0.228 53.812 54.000 0.066 0.000 0.840 308 D CB 1.361 42.221 40.800 0.100 0.000 1.078 308 D HN 0.067 nan 8.370 nan 0.000 0.486 309 D N 2.493 122.917 120.400 0.041 0.000 2.263 309 D HA -0.129 4.511 4.640 0.000 0.000 0.208 309 D C 1.546 177.867 176.300 0.034 0.000 0.971 309 D CA 1.044 55.064 54.000 0.033 0.000 0.867 309 D CB 0.349 41.165 40.800 0.026 0.000 0.929 309 D HN 0.407 nan 8.370 nan 0.000 0.492 310 K N 0.099 120.523 120.400 0.041 0.000 2.211 310 K HA 0.002 4.322 4.320 0.000 0.000 0.203 310 K C 0.201 176.826 176.600 0.041 0.000 1.050 310 K CA 0.275 56.586 56.287 0.039 0.000 0.945 310 K CB 0.190 32.715 32.500 0.042 0.000 0.732 310 K HN 0.026 nan 8.250 nan 0.000 0.451 311 V N 3.043 122.986 119.914 0.049 0.000 2.493 311 V HA -0.069 4.051 4.120 0.000 0.000 0.292 311 V C 0.985 177.104 176.094 0.043 0.000 1.016 311 V CA 0.688 63.020 62.300 0.052 0.000 1.097 311 V CB 0.738 32.601 31.823 0.066 0.000 0.947 311 V HN 0.222 nan 8.190 nan 0.000 0.479 312 K N 3.206 123.630 120.400 0.040 0.000 2.370 312 K HA 0.506 4.826 4.320 0.000 0.000 0.194 312 K C 0.371 176.992 176.600 0.034 0.000 1.070 312 K CA 0.709 57.015 56.287 0.032 0.000 0.998 312 K CB 1.121 33.637 32.500 0.027 0.000 0.911 312 K HN 0.728 nan 8.250 nan 0.000 0.533 313 A N 0.342 123.188 122.820 0.044 0.000 2.609 313 A HA 0.671 4.991 4.320 0.000 0.000 0.291 313 A C -1.439 176.185 177.584 0.068 0.000 1.096 313 A CA -0.593 51.473 52.037 0.049 0.000 0.684 313 A CB 1.760 20.783 19.000 0.037 0.000 1.282 313 A HN -0.144 nan 8.150 nan 0.000 0.412 314 V N 1.257 121.223 119.914 0.087 0.000 2.525 314 V HA 0.487 4.607 4.120 0.000 0.000 0.299 314 V C -1.114 175.027 176.094 0.079 0.000 1.034 314 V CA -0.394 61.969 62.300 0.104 0.000 0.863 314 V CB 1.395 33.349 31.823 0.218 0.000 0.999 314 V HN 0.888 nan 8.190 nan 0.000 0.423 315 L N 7.078 128.322 121.223 0.036 0.000 2.264 315 L HA 0.703 5.043 4.340 0.000 0.000 0.289 315 L C -0.475 176.388 176.870 -0.011 0.000 1.044 315 L CA 0.146 54.996 54.840 0.017 0.000 0.807 315 L CB 1.509 43.572 42.059 0.007 0.000 1.192 315 L HN 0.436 nan 8.230 nan 0.000 0.425 316 V N 5.231 125.142 119.914 -0.005 0.000 2.398 316 V HA 0.512 4.632 4.120 0.000 0.000 0.286 316 V C -0.414 175.667 176.094 -0.022 0.000 1.026 316 V CA -0.585 61.693 62.300 -0.038 0.000 0.868 316 V CB 1.470 33.281 31.823 -0.019 0.000 0.982 316 V HN 0.857 nan 8.190 nan 0.000 0.443 317 N N 4.896 123.579 118.700 -0.028 0.000 2.504 317 N HA 0.568 5.308 4.740 0.000 0.000 0.280 317 N C -1.389 174.126 175.510 0.009 0.000 1.052 317 N CA -0.313 52.735 53.050 -0.003 0.000 0.887 317 N CB 1.178 39.670 38.487 0.009 0.000 1.323 317 N HN 0.615 nan 8.380 nan 0.000 0.509 318 I N 2.736 123.316 120.570 0.016 0.000 2.447 318 I HA 0.387 4.557 4.170 0.000 0.000 0.287 318 I C -1.220 174.940 176.117 0.073 0.000 1.023 318 I CA -0.915 60.408 61.300 0.039 0.000 1.083 318 I CB 1.500 39.504 38.000 0.007 0.000 1.245 318 I HN 0.394 nan 8.210 nan 0.000 0.434 319 F N 5.873 125.815 119.950 -0.013 0.000 2.375 319 F HA 0.659 5.186 4.527 0.000 0.000 0.361 319 F C 0.973 176.771 175.800 -0.004 0.000 1.117 319 F CA 0.014 58.010 58.000 -0.007 0.000 1.037 319 F CB 0.940 39.938 39.000 -0.004 0.000 1.192 319 F HN 0.742 nan 8.300 nan 0.000 0.452 320 G N 4.000 112.939 108.800 0.232 0.000 2.698 320 G HA2 0.037 3.997 3.960 0.000 0.000 0.337 320 G HA3 0.037 3.997 3.960 0.000 0.000 0.337 320 G C 0.971 175.953 174.900 0.136 0.000 1.196 320 G CA 0.685 45.912 45.100 0.211 0.000 0.965 320 G HN 2.189 nan 8.290 nan 0.000 0.550 321 G N -1.300 107.581 108.800 0.135 0.000 2.499 321 G HA2 0.149 4.109 3.960 0.000 0.000 0.232 321 G HA3 0.149 4.109 3.960 0.000 0.000 0.232 321 G C 0.708 175.643 174.900 0.058 0.000 1.251 321 G CA 1.509 46.656 45.100 0.078 0.000 0.917 321 G HN 2.222 nan 8.290 nan 0.000 0.580 322 I N -0.611 119.984 120.570 0.042 0.000 3.928 322 I HA 0.521 4.691 4.170 0.000 0.000 0.335 322 I C 0.623 176.757 176.117 0.028 0.000 1.325 322 I CA -0.045 61.275 61.300 0.033 0.000 1.107 322 I CB -0.974 37.042 38.000 0.026 0.000 1.014 322 I HN 0.445 nan 8.210 nan 0.000 0.400 323 V N 1.087 121.018 119.914 0.029 0.000 3.126 323 V HA 0.509 4.629 4.120 0.000 0.000 0.314 323 V C 0.256 176.360 176.094 0.016 0.000 1.138 323 V CA -0.943 61.370 62.300 0.021 0.000 1.034 323 V CB 2.357 34.192 31.823 0.020 0.000 1.075 323 V HN 0.145 nan 8.190 nan 0.000 0.442 324 R N -0.202 120.303 120.500 0.008 0.000 2.404 324 R HA 0.325 4.665 4.340 0.000 0.000 0.291 324 R C 0.657 176.952 176.300 -0.009 0.000 1.025 324 R CA -0.515 55.584 56.100 -0.001 0.000 0.991 324 R CB 0.811 31.110 30.300 -0.002 0.000 1.053 324 R HN 0.835 nan 8.270 nan 0.000 0.479 325 C N 1.393 120.679 119.300 -0.023 0.000 2.403 325 C HA -0.140 4.320 4.460 0.000 0.000 0.279 325 C C 2.133 177.110 174.990 -0.021 0.000 1.269 325 C CA 1.215 60.214 59.018 -0.032 0.000 1.774 325 C CB -0.876 26.829 27.740 -0.058 0.000 1.993 325 C HN 0.903 nan 8.230 nan 0.000 0.496 326 D N 0.839 121.229 120.400 -0.017 0.000 2.149 326 D HA -0.115 4.525 4.640 0.000 0.000 0.201 326 D C 1.947 178.244 176.300 -0.006 0.000 0.972 326 D CA 1.005 54.998 54.000 -0.012 0.000 0.835 326 D CB -0.698 40.095 40.800 -0.011 0.000 0.966 326 D HN 0.455 nan 8.370 nan 0.000 0.476 327 L N 0.252 121.473 121.223 -0.003 0.000 2.027 327 L HA -0.059 4.281 4.340 0.000 0.000 0.206 327 L C 2.869 179.742 176.870 0.005 0.000 1.074 327 L CA 0.730 55.571 54.840 0.003 0.000 0.745 327 L CB -0.299 41.764 42.059 0.006 0.000 0.898 327 L HN -0.058 nan 8.230 nan 0.000 0.433 328 I N -0.128 120.445 120.570 0.004 0.000 2.361 328 I HA -0.270 3.900 4.170 0.000 0.000 0.251 328 I C 2.748 178.870 176.117 0.009 0.000 1.133 328 I CA 1.017 62.321 61.300 0.007 0.000 1.413 328 I CB -0.372 37.629 38.000 0.002 0.000 1.073 328 I HN 0.205 nan 8.210 nan 0.000 0.424 329 A N 0.324 123.146 122.820 0.003 0.000 1.933 329 A HA -0.226 4.094 4.320 0.000 0.000 0.218 329 A C 2.003 179.592 177.584 0.008 0.000 1.175 329 A CA 1.853 53.892 52.037 0.004 0.000 0.628 329 A CB -0.477 18.520 19.000 -0.005 0.000 0.814 329 A HN 0.335 nan 8.150 nan 0.000 0.444 330 D N -0.363 120.040 120.400 0.005 0.000 2.117 330 D HA -0.083 4.557 4.640 0.000 0.000 0.198 330 D C 2.134 178.439 176.300 0.009 0.000 0.982 330 D CA 1.462 55.464 54.000 0.004 0.000 0.828 330 D CB -0.610 40.191 40.800 0.002 0.000 0.967 330 D HN 0.432 nan 8.370 nan 0.000 0.464 331 G N 1.153 109.962 108.800 0.015 0.000 2.440 331 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 331 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 331 G C 1.824 176.748 174.900 0.040 0.000 1.154 331 G CA 0.325 45.438 45.100 0.021 0.000 0.767 331 G HN 0.264 nan 8.290 nan 0.000 0.552 332 I N 0.431 121.034 120.570 0.055 0.000 2.252 332 I HA -0.114 4.056 4.170 0.000 0.000 0.245 332 I C 2.639 178.789 176.117 0.056 0.000 1.102 332 I CA 0.732 62.097 61.300 0.109 0.000 1.385 332 I CB -0.207 37.859 38.000 0.110 0.000 1.064 332 I HN 0.161 nan 8.210 nan 0.000 0.414 333 I N 0.774 121.353 120.570 0.015 0.000 2.202 333 I HA -0.191 3.979 4.170 0.000 0.000 0.242 333 I C 2.729 178.825 176.117 -0.035 0.000 1.091 333 I CA 1.617 62.905 61.300 -0.020 0.000 1.368 333 I CB -0.938 37.052 38.000 -0.016 0.000 1.058 333 I HN 0.250 nan 8.210 nan 0.000 0.410 334 G N 0.595 109.385 108.800 -0.018 0.000 2.440 334 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 334 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 334 G C 1.853 176.730 174.900 -0.038 0.000 1.154 334 G CA 0.933 46.018 45.100 -0.024 0.000 0.767 334 G HN 0.493 nan 8.290 nan 0.000 0.552 335 A N 0.223 123.032 122.820 -0.019 0.000 1.845 335 A HA 0.036 4.356 4.320 0.000 0.000 0.215 335 A C 2.622 180.115 177.584 -0.150 0.000 1.195 335 A CA 2.020 54.046 52.037 -0.019 0.000 0.616 335 A CB -0.925 18.153 19.000 0.131 0.000 0.832 335 A HN 0.291 nan 8.150 nan 0.000 0.443 336 V N 0.075 119.835 119.914 -0.257 0.000 2.324 336 V HA -0.327 3.793 4.120 0.000 0.000 0.250 336 V C 3.059 179.002 176.094 -0.252 0.000 1.060 336 V CA 2.242 64.284 62.300 -0.429 0.000 1.042 336 V CB -1.378 30.232 31.823 -0.355 0.000 0.650 336 V HN 0.652 nan 8.190 nan 0.000 0.450 337 A N -0.756 121.972 122.820 -0.154 0.000 1.877 337 A HA -0.281 4.039 4.320 0.000 0.000 0.216 337 A C 2.321 179.847 177.584 -0.097 0.000 1.186 337 A CA 2.037 54.010 52.037 -0.107 0.000 0.620 337 A CB -0.519 18.437 19.000 -0.073 0.000 0.822 337 A HN 0.614 nan 8.150 nan 0.000 0.443 338 E N -0.445 119.702 120.200 -0.090 0.000 2.152 338 E HA -0.075 4.275 4.350 0.000 0.000 0.192 338 E C 1.745 178.295 176.600 -0.082 0.000 0.983 338 E CA 1.085 57.441 56.400 -0.073 0.000 0.818 338 E CB 0.022 29.687 29.700 -0.058 0.000 0.758 338 E HN 0.364 nan 8.360 nan 0.000 0.467 339 V N -0.052 119.793 119.914 -0.115 0.000 2.535 339 V HA 0.024 4.144 4.120 0.000 0.000 0.246 339 V C 1.283 177.309 176.094 -0.113 0.000 1.045 339 V CA 1.055 63.288 62.300 -0.112 0.000 1.058 339 V CB -0.096 31.640 31.823 -0.145 0.000 0.689 339 V HN 0.514 nan 8.190 nan 0.000 0.461 340 G N 1.067 109.784 108.800 -0.138 0.000 2.341 340 G HA2 -0.186 3.774 3.960 0.000 0.000 0.278 340 G HA3 -0.186 3.774 3.960 0.000 0.000 0.278 340 G C -0.091 174.732 174.900 -0.128 0.000 1.111 340 G CA 0.012 45.043 45.100 -0.115 0.000 0.982 340 G HN 0.384 nan 8.290 nan 0.000 0.502 341 V N 0.181 119.978 119.914 -0.196 0.000 2.557 341 V HA 0.029 4.149 4.120 0.000 0.000 0.301 341 V C 1.384 177.409 176.094 -0.114 0.000 1.026 341 V CA 1.149 63.334 62.300 -0.192 0.000 1.137 341 V CB 0.656 32.281 31.823 -0.330 0.000 0.917 341 V HN 0.607 nan 8.190 nan 0.000 0.484 342 N N 2.603 121.260 118.700 -0.071 0.000 2.320 342 N HA 0.305 5.045 4.740 0.000 0.000 0.237 342 N C -0.404 175.089 175.510 -0.029 0.000 1.129 342 N CA -0.214 52.809 53.050 -0.045 0.000 0.854 342 N CB 0.817 39.285 38.487 -0.031 0.000 1.083 342 N HN 0.655 nan 8.380 nan 0.000 0.504 343 V N -3.356 116.540 119.914 -0.031 0.000 3.159 343 V HA 0.639 4.759 4.120 0.000 0.000 0.308 343 V C -2.945 173.143 176.094 -0.009 0.000 1.190 343 V CA -2.656 59.639 62.300 -0.009 0.000 1.037 343 V CB 1.701 33.533 31.823 0.014 0.000 1.060 343 V HN -0.196 nan 8.190 nan 0.000 0.437 344 P HA 0.369 nan 4.420 nan 0.000 0.268 344 P C -0.934 176.380 177.300 0.024 0.000 1.205 344 P CA 0.058 63.161 63.100 0.006 0.000 0.771 344 P CB 0.793 32.499 31.700 0.010 0.000 0.858 345 V N 4.314 124.242 119.914 0.024 0.000 2.409 345 V HA 0.202 4.322 4.120 0.000 0.000 0.290 345 V C -0.138 175.985 176.094 0.048 0.000 1.017 345 V CA -0.615 61.722 62.300 0.061 0.000 0.841 345 V CB 2.076 33.939 31.823 0.067 0.000 1.003 345 V HN 0.200 nan 8.190 nan 0.000 0.426 346 V N 6.147 126.090 119.914 0.048 0.000 2.370 346 V HA 0.505 4.625 4.120 0.000 0.000 0.279 346 V C -0.007 176.105 176.094 0.031 0.000 1.029 346 V CA -0.408 61.908 62.300 0.027 0.000 0.870 346 V CB 1.757 33.587 31.823 0.013 0.000 0.984 346 V HN 0.601 nan 8.190 nan 0.000 0.451 347 V N 5.570 125.497 119.914 0.023 0.000 2.667 347 V HA 0.674 4.794 4.120 0.000 0.000 0.308 347 V C 0.008 176.100 176.094 -0.003 0.000 1.048 347 V CA -0.864 61.446 62.300 0.018 0.000 0.928 347 V CB 2.140 33.980 31.823 0.027 0.000 1.004 347 V HN 0.748 nan 8.190 nan 0.000 0.444 348 R N 3.945 124.439 120.500 -0.011 0.000 2.521 348 R HA 0.515 4.855 4.340 0.000 0.000 0.295 348 R C -1.749 174.527 176.300 -0.041 0.000 1.183 348 R CA -0.363 55.721 56.100 -0.025 0.000 0.957 348 R CB 1.134 31.422 30.300 -0.019 0.000 1.171 348 R HN 0.709 nan 8.270 nan 0.000 0.494 349 L N 2.340 123.527 121.223 -0.060 0.000 2.322 349 L HA 0.539 4.879 4.340 0.000 0.000 0.279 349 L C -0.081 176.689 176.870 -0.166 0.000 1.036 349 L CA -0.726 54.060 54.840 -0.091 0.000 0.807 349 L CB 1.774 43.792 42.059 -0.069 0.000 1.226 349 L HN 0.460 nan 8.230 nan 0.000 0.433 350 E N 0.806 120.840 120.200 -0.277 0.000 2.352 350 E HA 0.721 5.071 4.350 0.000 0.000 0.280 350 E C -0.392 175.838 176.600 -0.617 0.000 0.930 350 E CA 0.332 56.426 56.400 -0.510 0.000 0.765 350 E CB 2.105 31.326 29.700 -0.798 0.000 1.219 350 E HN 0.720 nan 8.360 nan 0.000 0.434 351 G N 2.984 111.489 108.800 -0.492 0.000 2.301 351 G HA2 -0.147 3.813 3.960 0.000 0.000 0.194 351 G HA3 -0.147 3.813 3.960 0.000 0.000 0.194 351 G C -0.871 173.955 174.900 -0.123 0.000 1.266 351 G CA -0.462 44.471 45.100 -0.278 0.000 1.210 351 G HN 0.612 nan 8.290 nan 0.000 0.524 352 N N 2.160 120.826 118.700 -0.056 0.000 2.438 352 N HA 0.345 5.085 4.740 0.000 0.000 0.267 352 N C 0.685 176.172 175.510 -0.039 0.000 1.222 352 N CA 0.983 54.014 53.050 -0.031 0.000 0.930 352 N CB -0.121 38.362 38.487 -0.007 0.000 1.083 352 N HN 0.658 nan 8.380 nan 0.000 0.476 353 N N 1.384 120.062 118.700 -0.037 0.000 2.780 353 N HA -0.212 4.528 4.740 0.000 0.000 0.248 353 N C 0.536 176.017 175.510 -0.048 0.000 1.102 353 N CA 0.777 53.807 53.050 -0.034 0.000 0.697 353 N CB -1.364 37.109 38.487 -0.023 0.000 1.028 353 N HN 0.634 nan 8.380 nan 0.000 0.554 354 A N 0.188 122.966 122.820 -0.069 0.000 1.917 354 A HA -0.215 4.105 4.320 0.000 0.000 0.219 354 A C 2.072 179.619 177.584 -0.061 0.000 1.182 354 A CA 1.969 53.954 52.037 -0.087 0.000 0.633 354 A CB -0.192 18.735 19.000 -0.122 0.000 0.819 354 A HN 0.590 nan 8.150 nan 0.000 0.448 355 E N -1.028 119.144 120.200 -0.048 0.000 2.076 355 E HA -0.083 4.267 4.350 0.000 0.000 0.190 355 E C 1.917 178.500 176.600 -0.028 0.000 0.979 355 E CA 0.844 57.223 56.400 -0.035 0.000 0.807 355 E CB -0.217 29.466 29.700 -0.029 0.000 0.761 355 E HN 0.482 nan 8.360 nan 0.000 0.454 356 L N 0.849 122.057 121.223 -0.026 0.000 2.079 356 L HA -0.082 4.258 4.340 0.000 0.000 0.210 356 L C 2.007 178.865 176.870 -0.020 0.000 1.081 356 L CA 2.174 57.002 54.840 -0.020 0.000 0.752 356 L CB -0.807 41.241 42.059 -0.017 0.000 0.896 356 L HN 0.109 nan 8.230 nan 0.000 0.433 357 G N -1.299 107.486 108.800 -0.025 0.000 2.394 357 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 357 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 357 G C 1.619 176.507 174.900 -0.021 0.000 1.176 357 G CA 0.651 45.738 45.100 -0.023 0.000 0.786 357 G HN 0.623 nan 8.290 nan 0.000 0.533 358 A N 0.806 123.610 122.820 -0.027 0.000 1.948 358 A HA -0.097 4.223 4.320 0.000 0.000 0.220 358 A C 2.188 179.761 177.584 -0.018 0.000 1.177 358 A CA 2.259 54.282 52.037 -0.023 0.000 0.636 358 A CB -0.450 18.534 19.000 -0.028 0.000 0.815 358 A HN 0.416 nan 8.150 nan 0.000 0.449 359 K N 0.069 120.459 120.400 -0.017 0.000 1.991 359 K HA -0.206 4.114 4.320 0.000 0.000 0.212 359 K C 1.982 178.574 176.600 -0.013 0.000 1.049 359 K CA 1.835 58.114 56.287 -0.014 0.000 0.932 359 K CB -0.276 32.216 32.500 -0.013 0.000 0.717 359 K HN 0.478 nan 8.250 nan 0.000 0.441 360 K N 0.643 121.036 120.400 -0.012 0.000 2.173 360 K HA -0.179 4.141 4.320 0.000 0.000 0.207 360 K C 2.230 178.824 176.600 -0.011 0.000 1.046 360 K CA 1.531 57.812 56.287 -0.011 0.000 0.929 360 K CB -0.231 32.264 32.500 -0.010 0.000 0.720 360 K HN 0.235 nan 8.250 nan 0.000 0.453 361 L N 0.462 121.678 121.223 -0.010 0.000 2.044 361 L HA -0.113 4.227 4.340 0.000 0.000 0.205 361 L C 2.662 179.526 176.870 -0.011 0.000 1.075 361 L CA 0.976 55.811 54.840 -0.009 0.000 0.747 361 L CB -0.590 41.465 42.059 -0.006 0.000 0.903 361 L HN 0.199 nan 8.230 nan 0.000 0.435 362 A N -0.429 122.384 122.820 -0.011 0.000 2.019 362 A HA -0.205 4.115 4.320 0.000 0.000 0.219 362 A C 1.657 179.234 177.584 -0.012 0.000 1.164 362 A CA 1.848 53.878 52.037 -0.011 0.000 0.644 362 A CB -0.354 18.640 19.000 -0.011 0.000 0.805 362 A HN 0.416 nan 8.150 nan 0.000 0.449 363 D N -0.600 119.793 120.400 -0.012 0.000 2.360 363 D HA -0.008 4.632 4.640 0.000 0.000 0.210 363 D C 2.032 178.323 176.300 -0.014 0.000 1.047 363 D CA 0.940 54.933 54.000 -0.012 0.000 0.854 363 D CB -0.054 40.739 40.800 -0.011 0.000 0.936 363 D HN 0.577 nan 8.370 nan 0.000 0.514 364 S N 0.309 115.999 115.700 -0.016 0.000 2.440 364 S HA -0.105 4.365 4.470 0.000 0.000 0.240 364 S C 2.018 176.605 174.600 -0.022 0.000 1.014 364 S CA 1.466 59.655 58.200 -0.019 0.000 0.980 364 S CB -0.470 62.717 63.200 -0.022 0.000 0.775 364 S HN 0.340 nan 8.310 nan 0.000 0.499 365 G N 0.766 109.554 108.800 -0.020 0.000 2.284 365 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 365 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 365 G C 0.164 175.049 174.900 -0.026 0.000 0.997 365 G CA 0.573 45.661 45.100 -0.021 0.000 0.621 365 G HN 0.582 nan 8.290 nan 0.000 0.534 366 L N 0.034 121.237 121.223 -0.032 0.000 2.505 366 L HA 0.329 4.669 4.340 0.000 0.000 0.226 366 L C 1.242 178.090 176.870 -0.037 0.000 1.211 366 L CA -0.543 54.272 54.840 -0.041 0.000 0.828 366 L CB 0.085 42.110 42.059 -0.056 0.000 1.331 366 L HN 0.104 nan 8.230 nan 0.000 0.513 367 N N 1.619 120.292 118.700 -0.044 0.000 3.178 367 N HA 0.218 4.958 4.740 0.000 0.000 0.300 367 N C -1.068 174.424 175.510 -0.030 0.000 1.242 367 N CA 0.104 53.133 53.050 -0.034 0.000 1.192 367 N CB -0.415 38.050 38.487 -0.038 0.000 1.463 367 N HN 0.348 nan 8.380 nan 0.000 0.539 368 I N 2.741 123.298 120.570 -0.022 0.000 2.448 368 I HA 0.266 4.436 4.170 0.000 0.000 0.281 368 I C -0.455 175.659 176.117 -0.005 0.000 1.027 368 I CA -0.940 60.353 61.300 -0.011 0.000 1.111 368 I CB 1.258 39.251 38.000 -0.011 0.000 1.236 368 I HN -0.039 nan 8.210 nan 0.000 0.452 369 I N 5.729 126.299 120.570 0.000 0.000 2.379 369 I HA 0.240 4.410 4.170 0.000 0.000 0.290 369 I C 0.842 176.958 176.117 -0.001 0.000 1.063 369 I CA 0.245 61.544 61.300 -0.002 0.000 1.351 369 I CB 1.099 39.098 38.000 -0.001 0.000 1.410 369 I HN 0.566 nan 8.210 nan 0.000 0.505 370 A N 6.323 129.140 122.820 -0.006 0.000 2.391 370 A HA 0.776 5.096 4.320 0.000 0.000 0.316 370 A C 0.549 178.125 177.584 -0.013 0.000 1.381 370 A CA -0.497 51.535 52.037 -0.009 0.000 0.998 370 A CB -0.283 18.710 19.000 -0.012 0.000 1.147 370 A HN 0.805 nan 8.150 nan 0.000 0.545 371 A N 3.056 125.867 122.820 -0.015 0.000 2.346 371 A HA 0.560 4.880 4.320 0.000 0.000 0.252 371 A C 0.296 177.865 177.584 -0.024 0.000 1.089 371 A CA -0.142 51.884 52.037 -0.019 0.000 0.797 371 A CB 0.229 19.216 19.000 -0.022 0.000 1.047 371 A HN 0.714 nan 8.150 nan 0.000 0.494 372 K N 0.679 121.066 120.400 -0.023 0.000 2.527 372 K HA 0.548 4.868 4.320 0.000 0.000 0.240 372 K C -0.165 176.422 176.600 -0.022 0.000 0.989 372 K CA 0.315 56.588 56.287 -0.024 0.000 0.985 372 K CB 1.327 33.816 32.500 -0.018 0.000 1.221 372 K HN 1.626 nan 8.250 nan 0.000 0.458 373 G N 1.345 110.130 108.800 -0.025 0.000 2.719 373 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 373 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 373 G C -0.046 174.841 174.900 -0.022 0.000 1.201 373 G CA -0.841 44.249 45.100 -0.017 0.000 0.768 373 G HN 0.430 nan 8.290 nan 0.000 0.629 374 L N 1.427 122.644 121.223 -0.009 0.000 2.017 374 L HA 0.056 4.396 4.340 0.000 0.000 0.208 374 L C 3.019 179.849 176.870 -0.066 0.000 1.073 374 L CA 3.420 58.249 54.840 -0.018 0.000 0.745 374 L CB -0.907 41.160 42.059 0.014 0.000 0.894 374 L HN 0.862 nan 8.230 nan 0.000 0.432 375 T N -0.814 113.699 114.554 -0.067 0.000 2.720 375 T HA -0.228 4.122 4.350 0.000 0.000 0.268 375 T C 1.497 176.085 174.700 -0.186 0.000 1.037 375 T CA 1.584 63.590 62.100 -0.156 0.000 1.144 375 T CB -0.381 68.463 68.868 -0.041 0.000 0.864 375 T HN 0.508 nan 8.240 nan 0.000 0.444 376 D N 1.305 121.652 120.400 -0.088 0.000 2.087 376 D HA -0.086 4.554 4.640 0.000 0.000 0.192 376 D C 2.315 178.568 176.300 -0.078 0.000 0.993 376 D CA 1.598 55.558 54.000 -0.066 0.000 0.828 376 D CB -0.544 40.236 40.800 -0.034 0.000 0.968 376 D HN 0.306 nan 8.370 nan 0.000 0.448 377 A N 0.684 123.464 122.820 -0.066 0.000 1.903 377 A HA -0.133 4.187 4.320 0.000 0.000 0.219 377 A C 2.459 180.000 177.584 -0.071 0.000 1.191 377 A CA 3.148 55.153 52.037 -0.053 0.000 0.638 377 A CB -1.371 17.606 19.000 -0.039 0.000 0.823 377 A HN 0.406 nan 8.150 nan 0.000 0.451 378 A N -0.894 121.849 122.820 -0.128 0.000 1.877 378 A HA -0.238 4.082 4.320 0.000 0.000 0.216 378 A C 2.129 179.630 177.584 -0.138 0.000 1.186 378 A CA 1.742 53.684 52.037 -0.158 0.000 0.620 378 A CB -0.691 18.128 19.000 -0.302 0.000 0.822 378 A HN 0.682 nan 8.150 nan 0.000 0.443 379 Q N -0.643 119.046 119.800 -0.185 0.000 2.135 379 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 379 Q C 2.337 178.327 176.000 -0.017 0.000 0.981 379 Q CA 1.642 57.407 55.803 -0.063 0.000 0.856 379 Q CB -0.251 28.467 28.738 -0.034 0.000 0.902 379 Q HN 0.751 nan 8.270 nan 0.000 0.425 380 Q N 0.107 119.891 119.800 -0.028 0.000 2.046 380 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 380 Q C 2.477 178.476 176.000 -0.000 0.000 0.975 380 Q CA 1.859 57.657 55.803 -0.009 0.000 0.836 380 Q CB -0.269 28.462 28.738 -0.012 0.000 0.896 380 Q HN 0.432 nan 8.270 nan 0.000 0.428 381 V N -1.852 118.060 119.914 -0.003 0.000 2.343 381 V HA -0.178 3.942 4.120 0.000 0.000 0.247 381 V C 2.282 178.386 176.094 0.017 0.000 1.051 381 V CA 1.494 63.800 62.300 0.010 0.000 1.036 381 V CB -1.131 30.699 31.823 0.011 0.000 0.654 381 V HN 0.064 nan 8.190 nan 0.000 0.451 382 V N 1.145 121.071 119.914 0.019 0.000 2.407 382 V HA -0.193 3.927 4.120 0.000 0.000 0.248 382 V C 3.073 179.184 176.094 0.029 0.000 1.055 382 V CA 2.177 64.497 62.300 0.033 0.000 1.049 382 V CB -1.409 30.446 31.823 0.053 0.000 0.662 382 V HN 0.671 nan 8.190 nan 0.000 0.455 383 A N 0.430 123.264 122.820 0.024 0.000 1.845 383 A HA -0.103 4.218 4.320 0.000 0.000 0.215 383 A C 2.407 180.002 177.584 0.017 0.000 1.195 383 A CA 1.910 53.959 52.037 0.021 0.000 0.616 383 A CB -1.082 17.928 19.000 0.016 0.000 0.832 383 A HN 0.629 nan 8.150 nan 0.000 0.443 384 A N -0.959 121.870 122.820 0.015 0.000 2.255 384 A HA 0.219 4.539 4.320 0.000 0.000 0.218 384 A C 1.091 178.685 177.584 0.016 0.000 1.175 384 A CA 1.390 53.435 52.037 0.014 0.000 0.682 384 A CB -0.787 18.222 19.000 0.014 0.000 0.784 384 A HN 0.316 nan 8.150 nan 0.000 0.482 385 V N 0.000 119.926 119.914 0.020 0.000 2.409 385 V HA 0.000 4.120 4.120 0.000 0.000 0.244 385 V CA 0.000 62.312 62.300 0.021 0.000 1.235 385 V CB 0.000 31.838 31.823 0.025 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556