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 1bt2_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 P HA 0.484 nan 4.420 nan 0.000 0.274 2 P C -0.259 177.021 177.300 -0.035 0.000 1.231 2 P CA -0.108 62.993 63.100 0.001 0.000 0.790 2 P CB 0.643 32.313 31.700 -0.050 0.000 0.951 3 I N 0.482 121.032 120.570 -0.033 0.000 2.575 3 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 3 I C 0.007 176.068 176.117 -0.093 0.000 1.085 3 I CA 0.009 61.275 61.300 -0.057 0.000 1.403 3 I CB 0.481 38.490 38.000 0.016 0.000 1.409 3 I HN 0.371 nan 8.210 nan 0.000 0.557 4 Q N 5.588 125.344 119.800 -0.073 0.000 2.387 4 Q HA 0.774 5.114 4.340 -0.000 0.000 0.273 4 Q C -0.543 175.391 176.000 -0.111 0.000 1.089 4 Q CA -1.201 54.532 55.803 -0.116 0.000 0.824 4 Q CB 1.475 30.163 28.738 -0.084 0.000 1.367 4 Q HN 0.992 nan 8.270 nan 0.000 0.443 5 A N 3.066 125.794 122.820 -0.154 0.000 2.598 5 A HA 0.169 4.489 4.320 -0.000 0.000 0.239 5 A C -1.802 175.658 177.584 -0.206 0.000 1.032 5 A CA -0.484 51.462 52.037 -0.151 0.000 0.760 5 A CB -0.728 18.169 19.000 -0.171 0.000 0.946 5 A HN 0.653 nan 8.150 nan 0.000 0.512 6 P HA 0.126 nan 4.420 nan 0.000 0.273 6 P C -0.603 176.488 177.300 -0.349 0.000 1.250 6 P CA -0.117 62.693 63.100 -0.482 0.000 0.793 6 P CB 0.577 31.515 31.700 -1.271 0.000 1.011 7 E N 0.779 120.856 120.200 -0.206 0.000 2.035 7 E HA 0.136 4.486 4.350 -0.000 0.000 0.271 7 E C 1.178 177.751 176.600 -0.044 0.000 0.953 7 E CA -0.650 55.687 56.400 -0.107 0.000 0.777 7 E CB 0.303 29.973 29.700 -0.049 0.000 1.104 7 E HN 0.234 nan 8.360 nan 0.000 0.408 8 I N 1.778 122.322 120.570 -0.043 0.000 2.285 8 I HA -0.373 3.797 4.170 -0.000 0.000 0.253 8 I C 2.146 178.330 176.117 0.111 0.000 1.104 8 I CA 1.703 63.056 61.300 0.088 0.000 1.372 8 I CB -1.495 36.547 38.000 0.069 0.000 1.057 8 I HN 0.403 nan 8.210 nan 0.000 0.431 9 S N 0.249 115.984 115.700 0.059 0.000 2.414 9 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 9 S C 1.756 176.386 174.600 0.049 0.000 1.022 9 S CA 0.431 58.662 58.200 0.051 0.000 0.958 9 S CB -0.202 63.016 63.200 0.030 0.000 0.797 9 S HN 0.214 nan 8.310 nan 0.000 0.493 10 K N 1.138 121.569 120.400 0.051 0.000 2.525 10 K HA 0.254 4.574 4.320 -0.000 0.000 0.192 10 K C 0.527 177.167 176.600 0.067 0.000 1.029 10 K CA -0.526 55.790 56.287 0.048 0.000 1.029 10 K CB -1.293 31.229 32.500 0.038 0.000 0.814 10 K HN 0.516 nan 8.250 nan 0.000 0.503 11 c N 1.784 120.442 118.600 0.096 0.000 2.378 11 c HA -0.038 4.532 4.570 -0.000 0.000 0.395 11 c C 0.468 174.550 174.090 -0.014 0.000 1.476 11 c CA -0.731 55.632 56.329 0.056 0.000 1.541 11 c CB -0.673 41.865 42.510 0.046 0.000 2.524 11 c HN 0.195 nan 8.230 nan 0.000 0.595 12 V N 8.570 128.449 119.914 -0.058 0.000 2.415 12 V HA 0.242 4.361 4.120 -0.000 0.000 0.267 12 V C 0.325 176.377 176.094 -0.070 0.000 1.042 12 V CA -0.019 62.248 62.300 -0.056 0.000 1.000 12 V CB 0.467 32.255 31.823 -0.057 0.000 1.015 12 V HN 0.669 nan 8.190 nan 0.000 0.478 13 V N 7.341 127.229 119.914 -0.043 0.000 2.357 13 V HA 0.427 4.547 4.120 -0.000 0.000 0.284 13 V C -1.667 174.407 176.094 -0.033 0.000 1.018 13 V CA -1.188 61.089 62.300 -0.038 0.000 0.841 13 V CB 1.160 32.969 31.823 -0.022 0.000 0.991 13 V HN 0.787 nan 8.190 nan 0.000 0.437 14 P HA 0.500 nan 4.420 nan 0.000 0.293 14 P C -2.718 174.543 177.300 -0.065 0.000 1.304 14 P CA -1.785 61.284 63.100 -0.051 0.000 0.767 14 P CB -0.080 31.587 31.700 -0.055 0.000 1.247 15 P HA 0.037 nan 4.420 nan 0.000 0.271 15 P C -0.017 177.242 177.300 -0.068 0.000 1.244 15 P CA 0.090 63.136 63.100 -0.089 0.000 0.793 15 P CB 0.174 31.824 31.700 -0.083 0.000 0.984 16 A N 0.820 123.606 122.820 -0.057 0.000 2.238 16 A HA 0.000 4.320 4.320 -0.000 0.000 0.208 16 A C 0.626 178.187 177.584 -0.038 0.000 1.177 16 A CA 1.087 53.101 52.037 -0.039 0.000 0.804 16 A CB -0.528 18.459 19.000 -0.022 0.000 0.823 16 A HN 0.468 nan 8.150 nan 0.000 0.482 17 D N -1.069 119.305 120.400 -0.044 0.000 2.594 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.256 17 D C -0.437 175.824 176.300 -0.066 0.000 1.393 17 D CA -0.304 53.671 54.000 -0.041 0.000 0.797 17 D CB 0.240 41.030 40.800 -0.015 0.000 1.110 17 D HN 0.251 nan 8.370 nan 0.000 0.495 18 L N 3.850 125.010 121.223 -0.104 0.000 2.499 18 L HA 0.172 4.512 4.340 -0.000 0.000 0.273 18 L C -1.884 174.855 176.870 -0.219 0.000 1.195 18 L CA -0.704 54.010 54.840 -0.211 0.000 0.882 18 L CB 0.194 42.115 42.059 -0.231 0.000 1.133 18 L HN -0.131 nan 8.230 nan 0.000 0.483 19 P HA 0.273 nan 4.420 nan 0.000 0.274 19 P C -2.732 174.458 177.300 -0.183 0.000 1.237 19 P CA -1.505 61.488 63.100 -0.179 0.000 0.793 19 P CB -0.047 31.578 31.700 -0.126 0.000 0.977 20 P HA 0.127 nan 4.420 nan 0.000 0.269 20 P C 0.870 178.120 177.300 -0.082 0.000 1.209 20 P CA 1.010 64.058 63.100 -0.088 0.000 0.776 20 P CB -0.089 31.577 31.700 -0.058 0.000 0.876 21 G N 1.082 109.840 108.800 -0.070 0.000 2.136 21 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.242 21 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.242 21 G C 0.426 175.298 174.900 -0.047 0.000 0.989 21 G CA -0.111 44.964 45.100 -0.042 0.000 0.682 21 G HN 0.831 nan 8.290 nan 0.000 0.522 22 A N -0.133 122.603 122.820 -0.141 0.000 2.498 22 A HA 0.563 4.883 4.320 -0.000 0.000 0.239 22 A C 1.709 179.294 177.584 0.001 0.000 1.068 22 A CA 0.713 52.614 52.037 -0.228 0.000 0.766 22 A CB 0.634 19.356 19.000 -0.463 0.000 1.003 22 A HN 1.704 nan 8.150 nan 0.000 0.497 23 V N 1.179 121.213 119.914 0.201 0.000 3.646 23 V HA 0.373 4.493 4.120 -0.000 0.000 0.277 23 V C 0.387 176.564 176.094 0.138 0.000 1.274 23 V CA 0.746 63.142 62.300 0.160 0.000 1.164 23 V CB -1.792 30.135 31.823 0.172 0.000 0.926 23 V HN 1.357 nan 8.190 nan 0.000 0.442 24 V N -2.115 117.887 119.914 0.147 0.000 3.012 24 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 24 V C -0.258 175.858 176.094 0.037 0.000 1.166 24 V CA 0.022 62.390 62.300 0.113 0.000 0.974 24 V CB 2.058 34.002 31.823 0.201 0.000 1.040 24 V HN 0.362 nan 8.190 nan 0.000 0.428 25 D N 0.680 121.092 120.400 0.021 0.000 2.469 25 D HA 0.290 4.930 4.640 -0.000 0.000 0.213 25 D C 0.129 176.424 176.300 -0.008 0.000 1.135 25 D CA 0.202 54.196 54.000 -0.011 0.000 0.834 25 D CB 0.272 41.065 40.800 -0.012 0.000 1.009 25 D HN 0.631 nan 8.370 nan 0.000 0.507 26 N N -0.350 118.359 118.700 0.014 0.000 2.371 26 N HA 0.226 4.966 4.740 -0.000 0.000 0.280 26 N C -1.550 173.975 175.510 0.026 0.000 1.084 26 N CA -0.663 52.390 53.050 0.005 0.000 0.892 26 N CB 1.744 40.236 38.487 0.008 0.000 1.653 26 N HN 0.016 nan 8.380 nan 0.000 0.480 27 c N 2.034 120.631 118.600 -0.006 0.000 2.778 27 c HA 0.426 4.996 4.570 -0.000 0.000 0.252 27 c C -0.101 173.962 174.090 -0.044 0.000 1.693 27 c CA -0.695 55.640 56.329 0.010 0.000 1.724 27 c CB -1.786 40.732 42.510 0.013 0.000 3.153 27 c HN 0.645 nan 8.230 nan 0.000 0.493 28 c N 3.959 122.543 118.600 -0.026 0.000 2.330 28 c HA 0.506 5.076 4.570 -0.000 0.000 0.344 28 c C -1.308 172.832 174.090 0.082 0.000 1.273 28 c CA -0.844 55.476 56.329 -0.015 0.000 1.879 28 c CB 0.498 43.005 42.510 -0.006 0.000 2.376 28 c HN 0.513 nan 8.230 nan 0.000 0.534 29 P HA 0.274 nan 4.420 nan 0.000 0.274 29 P C -2.762 174.655 177.300 0.195 0.000 1.256 29 P CA -1.047 62.188 63.100 0.225 0.000 0.795 29 P CB -0.383 31.545 31.700 0.380 0.000 1.038 30 P HA 0.042 nan 4.420 nan 0.000 0.268 30 P C -0.229 177.204 177.300 0.223 0.000 1.205 30 P CA 0.049 63.208 63.100 0.098 0.000 0.771 30 P CB 0.222 31.881 31.700 -0.068 0.000 0.858 31 V N 2.537 122.545 119.914 0.157 0.000 2.763 31 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 31 V C 0.728 176.940 176.094 0.195 0.000 1.059 31 V CA 0.233 62.624 62.300 0.153 0.000 1.138 31 V CB 0.324 32.203 31.823 0.093 0.000 0.940 31 V HN 0.650 nan 8.190 nan 0.000 0.489 32 A N 3.775 126.690 122.820 0.158 0.000 2.276 32 A HA 0.501 4.821 4.320 -0.000 0.000 0.300 32 A C 1.120 178.747 177.584 0.071 0.000 1.235 32 A CA 0.178 52.292 52.037 0.128 0.000 0.867 32 A CB 0.744 19.732 19.000 -0.021 0.000 1.137 32 A HN 1.099 nan 8.150 nan 0.000 0.527 33 S N 1.927 117.676 115.700 0.081 0.000 2.470 33 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 33 S C 0.517 175.138 174.600 0.035 0.000 1.006 33 S CA 0.727 58.959 58.200 0.053 0.000 0.934 33 S CB -0.359 62.874 63.200 0.056 0.000 0.778 33 S HN 0.996 nan 8.310 nan 0.000 0.517 34 N N -0.267 118.453 118.700 0.034 0.000 2.324 34 N HA 0.523 5.263 4.740 -0.000 0.000 0.285 34 N C -1.555 173.952 175.510 -0.005 0.000 1.076 34 N CA -0.801 52.259 53.050 0.017 0.000 0.864 34 N CB 1.262 39.767 38.487 0.029 0.000 1.632 34 N HN 0.224 nan 8.380 nan 0.000 0.478 35 I N 1.400 121.957 120.570 -0.022 0.000 2.785 35 I HA 0.643 4.812 4.170 -0.000 0.000 0.302 35 I C -0.510 175.594 176.117 -0.021 0.000 1.069 35 I CA -1.401 59.870 61.300 -0.049 0.000 1.045 35 I CB 2.109 40.061 38.000 -0.080 0.000 1.236 35 I HN 0.508 nan 8.210 nan 0.000 0.429 36 V N -0.527 119.381 119.914 -0.011 0.000 2.876 36 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 36 V C -0.976 175.136 176.094 0.030 0.000 1.085 36 V CA -0.848 61.464 62.300 0.019 0.000 0.945 36 V CB 2.127 33.981 31.823 0.052 0.000 1.017 36 V HN 0.545 nan 8.190 nan 0.000 0.428 37 D N 2.216 122.632 120.400 0.026 0.000 2.312 37 D HA 0.218 4.858 4.640 -0.000 0.000 0.252 37 D C -0.748 175.606 176.300 0.090 0.000 1.150 37 D CA 0.260 54.278 54.000 0.030 0.000 0.870 37 D CB 1.306 42.106 40.800 -0.001 0.000 1.153 37 D HN 0.724 nan 8.370 nan 0.000 0.457 38 Y N 3.174 123.464 120.300 -0.017 0.000 2.496 38 Y HA 0.025 4.575 4.550 -0.000 0.000 0.334 38 Y C 0.163 176.102 175.900 0.065 0.000 1.080 38 Y CA 0.074 58.204 58.100 0.050 0.000 1.355 38 Y CB 0.389 38.894 38.460 0.075 0.000 1.193 38 Y HN -0.011 nan 8.280 nan 0.000 0.523 39 K N 7.622 127.752 120.400 -0.450 0.000 2.206 39 K HA 0.328 4.648 4.320 -0.000 0.000 0.264 39 K C -0.817 175.421 176.600 -0.604 0.000 0.967 39 K CA -0.768 55.322 56.287 -0.329 0.000 0.844 39 K CB 1.848 34.239 32.500 -0.181 0.000 1.099 39 K HN 0.724 nan 8.250 nan 0.000 0.441 40 L N 5.256 126.310 121.223 -0.281 0.000 2.462 40 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 40 L C -1.306 175.513 176.870 -0.084 0.000 1.166 40 L CA -1.300 53.462 54.840 -0.130 0.000 0.880 40 L CB 0.098 42.179 42.059 0.037 0.000 1.142 40 L HN 0.364 nan 8.230 nan 0.000 0.473 41 P HA 0.168 nan 4.420 nan 0.000 0.275 41 P C -0.899 176.427 177.300 0.043 0.000 1.266 41 P CA -0.675 62.443 63.100 0.031 0.000 0.793 41 P CB 0.764 32.526 31.700 0.103 0.000 1.074 42 A N 1.040 123.879 122.820 0.032 0.000 2.444 42 A HA 0.228 4.548 4.320 -0.000 0.000 0.273 42 A C 0.365 177.968 177.584 0.033 0.000 1.136 42 A CA -0.449 51.603 52.037 0.024 0.000 0.799 42 A CB -0.593 18.417 19.000 0.017 0.000 1.081 42 A HN 0.337 nan 8.150 nan 0.000 0.509 43 V N 4.753 124.683 119.914 0.026 0.000 2.377 43 V HA 0.016 4.136 4.120 -0.000 0.000 0.254 43 V C 1.662 177.763 176.094 0.012 0.000 1.060 43 V CA 1.140 63.454 62.300 0.023 0.000 1.068 43 V CB -0.465 31.364 31.823 0.010 0.000 1.113 43 V HN 1.108 nan 8.190 nan 0.000 0.484 44 T N 0.657 115.221 114.554 0.016 0.000 3.009 44 T HA 0.047 4.396 4.350 -0.000 0.000 0.258 44 T C 0.756 175.459 174.700 0.004 0.000 1.063 44 T CA 0.306 62.412 62.100 0.010 0.000 1.139 44 T CB 0.204 69.080 68.868 0.015 0.000 0.890 44 T HN 0.535 nan 8.240 nan 0.000 0.471 45 T N 2.378 116.934 114.554 0.005 0.000 2.937 45 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 45 T C -1.022 173.673 174.700 -0.008 0.000 0.991 45 T CA -0.673 61.426 62.100 -0.003 0.000 0.990 45 T CB 1.807 70.675 68.868 0.000 0.000 0.991 45 T HN 0.235 nan 8.240 nan 0.000 0.440 46 M N 4.057 123.647 119.600 -0.018 0.000 2.162 46 M HA 0.338 4.818 4.480 -0.000 0.000 0.356 46 M C -0.376 175.902 176.300 -0.038 0.000 1.303 46 M CA 0.040 55.324 55.300 -0.026 0.000 1.116 46 M CB 0.014 32.592 32.600 -0.037 0.000 1.632 46 M HN 0.305 nan 8.290 nan 0.000 0.469 47 K N 4.050 124.426 120.400 -0.040 0.000 2.234 47 K HA 0.492 4.812 4.320 -0.000 0.000 0.282 47 K C -1.169 175.366 176.600 -0.108 0.000 1.039 47 K CA -0.721 55.513 56.287 -0.089 0.000 0.928 47 K CB 1.099 33.527 32.500 -0.121 0.000 1.039 47 K HN 0.492 nan 8.250 nan 0.000 0.470 48 V N 4.220 124.047 119.914 -0.144 0.000 2.370 48 V HA 0.237 4.357 4.120 -0.000 0.000 0.283 48 V C 0.040 176.014 176.094 -0.200 0.000 1.023 48 V CA -0.864 61.355 62.300 -0.134 0.000 0.857 48 V CB 1.189 32.965 31.823 -0.079 0.000 0.985 48 V HN 0.674 nan 8.190 nan 0.000 0.443 49 R N 6.718 127.085 120.500 -0.222 0.000 2.216 49 R HA 0.319 4.659 4.340 -0.000 0.000 0.332 49 R C -2.482 173.867 176.300 0.082 0.000 1.056 49 R CA -1.460 54.536 56.100 -0.173 0.000 0.901 49 R CB 0.970 31.079 30.300 -0.319 0.000 1.039 49 R HN 0.474 nan 8.270 nan 0.000 0.456 50 P HA 0.095 nan 4.420 nan 0.000 0.278 50 P C -0.762 176.123 177.300 -0.691 0.000 1.238 50 P CA -0.382 62.562 63.100 -0.260 0.000 0.794 50 P CB 1.184 32.744 31.700 -0.233 0.000 0.955 51 A N 2.488 124.846 122.820 -0.770 0.000 2.440 51 A HA 0.426 4.746 4.320 -0.000 0.000 0.251 51 A C 1.605 179.013 177.584 -0.294 0.000 1.089 51 A CA 0.166 51.641 52.037 -0.936 0.000 0.779 51 A CB -0.164 18.634 19.000 -0.337 0.000 1.022 51 A HN 0.596 nan 8.150 nan 0.000 0.492 52 A N 1.460 124.235 122.820 -0.076 0.000 1.898 52 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 52 A C 1.575 179.343 177.584 0.307 0.000 1.181 52 A CA 1.725 53.894 52.037 0.220 0.000 0.620 52 A CB -1.163 18.015 19.000 0.297 0.000 0.819 52 A HN 1.214 nan 8.150 nan 0.000 0.442 53 H N -1.073 118.050 119.070 0.089 0.000 2.574 53 H HA 0.191 4.747 4.556 -0.000 0.000 0.277 53 H C 0.803 176.175 175.328 0.074 0.000 1.058 53 H CA 1.152 57.257 56.048 0.095 0.000 1.171 53 H CB -0.311 29.501 29.762 0.084 0.000 1.304 53 H HN 0.384 nan 8.280 nan 0.000 0.620 54 T N -3.435 110.998 114.554 -0.201 0.000 3.326 54 T HA 0.215 4.565 4.350 -0.000 0.000 0.302 54 T C 0.296 174.928 174.700 -0.113 0.000 0.908 54 T CA -0.591 61.373 62.100 -0.228 0.000 0.933 54 T CB -0.221 68.434 68.868 -0.355 0.000 1.194 54 T HN 0.167 nan 8.240 nan 0.000 0.585 55 M N 3.152 122.717 119.600 -0.058 0.000 2.207 55 M HA 0.324 4.804 4.480 -0.000 0.000 0.311 55 M C 0.070 176.325 176.300 -0.075 0.000 1.127 55 M CA 0.071 55.321 55.300 -0.084 0.000 1.181 55 M CB 0.417 32.947 32.600 -0.117 0.000 1.409 55 M HN 0.368 nan 8.290 nan 0.000 0.461 56 D N 0.917 121.264 120.400 -0.089 0.000 2.506 56 D HA 0.205 4.845 4.640 -0.000 0.000 0.254 56 D C 0.226 176.476 176.300 -0.083 0.000 1.089 56 D CA -0.661 53.299 54.000 -0.067 0.000 1.050 56 D CB 0.883 41.653 40.800 -0.051 0.000 1.221 56 D HN 0.386 nan 8.370 nan 0.000 0.589 57 K N -0.077 120.290 120.400 -0.055 0.000 2.063 57 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 57 K C 1.002 177.569 176.600 -0.056 0.000 1.048 57 K CA 1.426 57.681 56.287 -0.053 0.000 0.928 57 K CB -0.264 32.219 32.500 -0.029 0.000 0.713 57 K HN 0.367 nan 8.250 nan 0.000 0.442 58 D N 0.050 120.424 120.400 -0.044 0.000 2.178 58 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 58 D C 1.732 178.013 176.300 -0.031 0.000 0.974 58 D CA 1.134 55.115 54.000 -0.031 0.000 0.841 58 D CB -0.017 40.769 40.800 -0.023 0.000 0.953 58 D HN 0.267 nan 8.370 nan 0.000 0.478 59 A N 1.112 123.899 122.820 -0.055 0.000 1.840 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 59 A C 2.381 179.925 177.584 -0.067 0.000 1.198 59 A CA 0.689 52.693 52.037 -0.056 0.000 0.608 59 A CB -0.732 18.208 19.000 -0.099 0.000 0.839 59 A HN 0.127 nan 8.150 nan 0.000 0.443 60 I N 0.078 120.528 120.570 -0.201 0.000 2.151 60 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 60 I C 2.953 179.012 176.117 -0.096 0.000 1.080 60 I CA 1.326 62.422 61.300 -0.340 0.000 1.339 60 I CB -0.475 37.278 38.000 -0.412 0.000 1.039 60 I HN 0.373 nan 8.210 nan 0.000 0.409 61 A N 0.380 123.164 122.820 -0.060 0.000 1.972 61 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 61 A C 2.382 179.968 177.584 0.003 0.000 1.169 61 A CA 1.718 53.740 52.037 -0.025 0.000 0.635 61 A CB -0.460 18.523 19.000 -0.028 0.000 0.810 61 A HN 0.339 nan 8.150 nan 0.000 0.446 62 K N -1.729 118.692 120.400 0.036 0.000 2.062 62 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 62 K C 1.802 178.437 176.600 0.058 0.000 1.051 62 K CA 1.188 57.497 56.287 0.037 0.000 0.941 62 K CB -0.270 32.285 32.500 0.093 0.000 0.719 62 K HN 0.409 nan 8.250 nan 0.000 0.440 63 F N 1.587 121.527 119.950 -0.017 0.000 2.075 63 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 63 F C 2.045 177.820 175.800 -0.042 0.000 1.113 63 F CA 1.360 59.377 58.000 0.028 0.000 1.218 63 F CB -0.958 38.125 39.000 0.138 0.000 0.984 63 F HN 0.030 nan 8.300 nan 0.000 0.472 64 A N -0.078 122.749 122.820 0.012 0.000 1.933 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 64 A C 2.187 179.711 177.584 -0.099 0.000 1.175 64 A CA 1.847 53.814 52.037 -0.116 0.000 0.628 64 A CB -0.703 18.257 19.000 -0.067 0.000 0.814 64 A HN 0.325 nan 8.150 nan 0.000 0.444 65 K N 0.486 120.843 120.400 -0.072 0.000 1.985 65 K HA -0.032 4.288 4.320 -0.000 0.000 0.210 65 K C 2.060 178.587 176.600 -0.122 0.000 1.047 65 K CA 1.899 58.134 56.287 -0.086 0.000 0.932 65 K CB -0.895 31.560 32.500 -0.075 0.000 0.716 65 K HN 0.304 nan 8.250 nan 0.000 0.439 66 A N 0.292 123.009 122.820 -0.172 0.000 1.869 66 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 66 A C 2.414 179.896 177.584 -0.170 0.000 1.203 66 A CA 2.472 54.367 52.037 -0.237 0.000 0.638 66 A CB -1.175 17.545 19.000 -0.466 0.000 0.831 66 A HN 0.155 nan 8.150 nan 0.000 0.450 67 V N 0.468 120.298 119.914 -0.141 0.000 2.332 67 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 67 V C 2.614 178.628 176.094 -0.134 0.000 1.055 67 V CA 2.425 64.661 62.300 -0.106 0.000 1.038 67 V CB -0.831 30.902 31.823 -0.149 0.000 0.651 67 V HN 0.810 nan 8.190 nan 0.000 0.450 68 E N -0.064 120.053 120.200 -0.139 0.000 2.077 68 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 68 E C 2.214 178.760 176.600 -0.090 0.000 0.989 68 E CA 1.310 57.637 56.400 -0.122 0.000 0.800 68 E CB -0.065 29.579 29.700 -0.094 0.000 0.746 68 E HN 0.417 nan 8.360 nan 0.000 0.452 69 L N 0.716 121.888 121.223 -0.084 0.000 2.093 69 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 69 L C 2.600 179.442 176.870 -0.047 0.000 1.085 69 L CA 1.421 56.222 54.840 -0.064 0.000 0.755 69 L CB -1.062 40.952 42.059 -0.076 0.000 0.904 69 L HN 0.384 nan 8.230 nan 0.000 0.435 70 M N -0.402 119.165 119.600 -0.055 0.000 2.117 70 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 70 M C 2.157 178.491 176.300 0.056 0.000 1.065 70 M CA 1.674 56.967 55.300 -0.013 0.000 1.114 70 M CB -0.015 32.573 32.600 -0.019 0.000 1.361 70 M HN 0.075 nan 8.290 nan 0.000 0.408 71 K N -0.144 120.259 120.400 0.006 0.000 2.211 71 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 71 K C 1.608 178.235 176.600 0.045 0.000 1.050 71 K CA 1.147 57.430 56.287 -0.007 0.000 0.945 71 K CB -0.094 32.278 32.500 -0.214 0.000 0.732 71 K HN 0.405 nan 8.250 nan 0.000 0.451 72 A N 0.919 123.745 122.820 0.011 0.000 2.251 72 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 72 A C 0.803 178.402 177.584 0.026 0.000 1.187 72 A CA 0.002 52.048 52.037 0.015 0.000 0.823 72 A CB -0.090 18.905 19.000 -0.009 0.000 0.846 72 A HN 0.108 nan 8.150 nan 0.000 0.486 73 L N 0.620 121.865 121.223 0.036 0.000 2.452 73 L HA 0.228 4.568 4.340 -0.000 0.000 0.267 73 L C -2.121 174.779 176.870 0.051 0.000 1.188 73 L CA -2.004 52.856 54.840 0.034 0.000 0.821 73 L CB 0.737 42.816 42.059 0.032 0.000 1.102 73 L HN 0.060 nan 8.230 nan 0.000 0.470 74 P HA -0.032 nan 4.420 nan 0.000 0.268 74 P C -0.223 177.112 177.300 0.059 0.000 1.208 74 P CA 0.031 63.156 63.100 0.041 0.000 0.777 74 P CB 0.708 32.422 31.700 0.024 0.000 0.875 75 A N 2.815 125.676 122.820 0.068 0.000 2.015 75 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 75 A C 1.431 179.056 177.584 0.068 0.000 1.163 75 A CA 1.630 53.720 52.037 0.089 0.000 0.646 75 A CB -0.956 18.094 19.000 0.083 0.000 0.806 75 A HN 0.675 nan 8.150 nan 0.000 0.448 76 D N -0.576 119.847 120.400 0.039 0.000 2.349 76 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 76 D C -0.237 176.053 176.300 -0.016 0.000 1.029 76 D CA -0.027 53.983 54.000 0.017 0.000 0.879 76 D CB -0.209 40.598 40.800 0.012 0.000 0.906 76 D HN 0.330 nan 8.370 nan 0.000 0.528 77 D N 2.254 122.649 120.400 -0.008 0.000 2.295 77 D HA 0.047 4.687 4.640 -0.000 0.000 0.248 77 D C -1.282 174.983 176.300 -0.058 0.000 1.154 77 D CA -1.866 52.107 54.000 -0.046 0.000 0.857 77 D CB 2.403 43.196 40.800 -0.011 0.000 1.117 77 D HN -0.068 nan 8.370 nan 0.000 0.468 78 P HA -0.098 nan 4.420 nan 0.000 0.225 78 P C 0.887 178.196 177.300 0.014 0.000 1.148 78 P CA 0.688 63.690 63.100 -0.165 0.000 0.779 78 P CB 0.402 31.685 31.700 -0.694 0.000 0.780 79 R N -0.419 120.083 120.500 0.005 0.000 2.275 79 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 79 R C 1.155 177.491 176.300 0.061 0.000 0.989 79 R CA -0.191 55.943 56.100 0.058 0.000 1.016 79 R CB -0.632 29.687 30.300 0.030 0.000 0.918 79 R HN 0.285 nan 8.270 nan 0.000 0.473 80 N N 0.485 119.229 118.700 0.074 0.000 2.345 80 N HA -0.177 4.563 4.740 -0.000 0.000 0.243 80 N C 0.813 176.417 175.510 0.156 0.000 1.246 80 N CA -0.107 53.012 53.050 0.115 0.000 0.863 80 N CB 0.392 38.959 38.487 0.133 0.000 1.096 80 N HN -0.028 nan 8.380 nan 0.000 0.446 81 F N 3.173 123.111 119.950 -0.020 0.000 2.063 81 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 81 F C 1.007 176.732 175.800 -0.125 0.000 1.105 81 F CA 1.730 59.653 58.000 -0.129 0.000 1.215 81 F CB -0.315 38.495 39.000 -0.317 0.000 0.972 81 F HN 0.647 nan 8.300 nan 0.000 0.483 82 Y N -0.382 120.130 120.300 0.354 0.000 2.337 82 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 82 Y C 2.525 178.531 175.900 0.175 0.000 1.123 82 Y CA 0.993 59.239 58.100 0.243 0.000 1.201 82 Y CB -0.840 37.785 38.460 0.275 0.000 1.011 82 Y HN 0.087 nan 8.280 nan 0.000 0.545 83 Q N 0.164 120.136 119.800 0.287 0.000 2.170 83 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 83 Q C 1.915 178.065 176.000 0.251 0.000 0.976 83 Q CA 1.103 57.041 55.803 0.225 0.000 0.858 83 Q CB -0.135 28.698 28.738 0.158 0.000 0.907 83 Q HN 0.529 nan 8.270 nan 0.000 0.433 84 Q N -0.684 119.262 119.800 0.243 0.000 2.172 84 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 84 Q C 1.819 178.072 176.000 0.422 0.000 0.964 84 Q CA 1.150 57.168 55.803 0.358 0.000 0.855 84 Q CB -0.096 28.850 28.738 0.348 0.000 0.918 84 Q HN 0.335 nan 8.270 nan 0.000 0.444 85 A N 0.522 123.496 122.820 0.257 0.000 1.968 85 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 85 A C 2.152 179.906 177.584 0.283 0.000 1.169 85 A CA 0.492 52.678 52.037 0.249 0.000 0.638 85 A CB -0.453 18.642 19.000 0.158 0.000 0.812 85 A HN 0.275 nan 8.150 nan 0.000 0.446 86 L N -0.450 120.936 121.223 0.272 0.000 2.083 86 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 86 L C 2.504 179.509 176.870 0.226 0.000 1.083 86 L CA 0.997 55.972 54.840 0.226 0.000 0.752 86 L CB -0.701 41.473 42.059 0.192 0.000 0.899 86 L HN 0.249 nan 8.230 nan 0.000 0.433 87 V N -0.453 119.636 119.914 0.291 0.000 2.231 87 V HA -0.408 3.712 4.120 -0.000 0.000 0.248 87 V C 2.536 178.811 176.094 0.303 0.000 1.054 87 V CA 2.216 64.708 62.300 0.319 0.000 1.015 87 V CB -0.840 31.142 31.823 0.265 0.000 0.638 87 V HN 0.549 nan 8.190 nan 0.000 0.444 88 H N -1.022 118.144 119.070 0.161 0.000 2.353 88 H HA -0.278 4.278 4.556 -0.000 0.000 0.298 88 H C 2.519 177.966 175.328 0.198 0.000 1.103 88 H CA 2.366 58.533 56.048 0.199 0.000 1.293 88 H CB -0.116 29.754 29.762 0.180 0.000 1.372 88 H HN 0.588 nan 8.280 nan 0.000 0.501 89 c N 0.868 119.570 118.600 0.169 0.000 2.429 89 c HA -0.010 4.560 4.570 -0.000 0.000 0.277 89 c C 3.141 177.240 174.090 0.015 0.000 1.262 89 c CA 1.226 57.635 56.329 0.132 0.000 1.733 89 c CB -1.415 41.220 42.510 0.208 0.000 2.010 89 c HN 0.663 nan 8.230 nan 0.000 0.483 90 A N -0.990 121.813 122.820 -0.029 0.000 1.858 90 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 90 A C 1.925 179.361 177.584 -0.246 0.000 1.190 90 A CA 1.800 53.669 52.037 -0.280 0.000 0.617 90 A CB -1.157 17.601 19.000 -0.404 0.000 0.827 90 A HN 0.736 nan 8.150 nan 0.000 0.443 91 Y N -1.580 118.651 120.300 -0.115 0.000 2.561 91 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 91 Y C 2.085 177.834 175.900 -0.253 0.000 1.141 91 Y CA 0.805 58.781 58.100 -0.206 0.000 1.303 91 Y CB 0.008 38.105 38.460 -0.606 0.000 1.015 91 Y HN 0.396 nan 8.280 nan 0.000 0.547 92 C N -1.163 118.102 119.300 -0.057 0.000 3.403 92 C HA 0.184 4.643 4.460 -0.000 0.000 0.317 92 C C 1.173 176.191 174.990 0.047 0.000 1.346 92 C CA -0.199 58.828 59.018 0.014 0.000 1.743 92 C CB -0.315 27.328 27.740 -0.163 0.000 2.308 92 C HN 0.424 nan 8.230 nan 0.000 0.675 93 N N 0.812 119.522 118.700 0.017 0.000 2.401 93 N HA 0.181 4.921 4.740 -0.000 0.000 0.264 93 N C 0.831 176.328 175.510 -0.022 0.000 1.238 93 N CA 0.587 53.651 53.050 0.024 0.000 0.889 93 N CB 0.765 39.288 38.487 0.060 0.000 1.196 93 N HN 0.517 nan 8.380 nan 0.000 0.511 94 G N 0.943 109.728 108.800 -0.025 0.000 2.338 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.296 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.296 94 G C 0.921 175.767 174.900 -0.091 0.000 1.040 94 G CA 0.362 45.442 45.100 -0.032 0.000 1.004 94 G HN 0.469 nan 8.290 nan 0.000 0.509 95 G N -1.531 107.149 108.800 -0.200 0.000 2.939 95 G HA2 0.389 4.349 3.960 -0.000 0.000 0.210 95 G HA3 0.389 4.349 3.960 -0.000 0.000 0.210 95 G C 0.242 174.883 174.900 -0.432 0.000 1.160 95 G CA 0.220 45.121 45.100 -0.331 0.000 0.770 95 G HN 0.463 nan 8.290 nan 0.000 0.543 96 Y N 0.454 120.677 120.300 -0.129 0.000 2.446 96 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 96 Y C -0.771 175.087 175.900 -0.069 0.000 0.984 96 Y CA -2.025 55.992 58.100 -0.139 0.000 1.058 96 Y CB 1.874 40.176 38.460 -0.264 0.000 1.220 96 Y HN -0.111 nan 8.280 nan 0.000 0.455 97 D N 1.664 122.153 120.400 0.148 0.000 2.181 97 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 97 D C -0.559 175.799 176.300 0.097 0.000 1.020 97 D CA -0.595 53.466 54.000 0.101 0.000 0.891 97 D CB 1.335 42.180 40.800 0.075 0.000 1.187 97 D HN 0.501 nan 8.370 nan 0.000 0.443 98 Q N 0.737 120.602 119.800 0.108 0.000 2.395 98 Q HA 0.081 4.421 4.340 -0.000 0.000 0.271 98 Q C 1.262 177.341 176.000 0.132 0.000 1.026 98 Q CA -0.440 55.430 55.803 0.112 0.000 0.900 98 Q CB 1.156 29.959 28.738 0.108 0.000 1.266 98 Q HN 0.228 nan 8.270 nan 0.000 0.430 99 V N 2.225 122.198 119.914 0.099 0.000 2.277 99 V HA -0.365 3.755 4.120 -0.000 0.000 0.239 99 V C 1.145 177.271 176.094 0.052 0.000 1.006 99 V CA 2.079 64.415 62.300 0.061 0.000 1.018 99 V CB -0.373 31.467 31.823 0.028 0.000 0.665 99 V HN 0.844 nan 8.190 nan 0.000 0.488 100 N N 0.186 118.898 118.700 0.020 0.000 2.416 100 N HA 0.135 4.875 4.740 -0.000 0.000 0.215 100 N C -0.714 174.455 175.510 -0.568 0.000 1.208 100 N CA 0.357 53.257 53.050 -0.250 0.000 0.834 100 N CB -0.055 38.217 38.487 -0.357 0.000 1.072 100 N HN 0.498 nan 8.380 nan 0.000 0.472 101 F N 0.262 120.200 119.950 -0.021 0.000 2.872 101 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 101 F C -1.759 174.037 175.800 -0.007 0.000 1.296 101 F CA -1.605 56.385 58.000 -0.017 0.000 1.199 101 F CB 1.832 40.817 39.000 -0.025 0.000 1.687 101 F HN -0.130 nan 8.300 nan 0.000 0.604 102 P HA -0.075 nan 4.420 nan 0.000 0.234 102 P C 0.426 177.769 177.300 0.073 0.000 1.167 102 P CA 1.163 64.303 63.100 0.068 0.000 0.763 102 P CB 0.514 32.228 31.700 0.023 0.000 0.835 103 D N -1.548 118.910 120.400 0.097 0.000 2.366 103 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 103 D C 0.702 177.051 176.300 0.081 0.000 1.022 103 D CA 0.683 54.729 54.000 0.077 0.000 0.868 103 D CB 0.192 41.035 40.800 0.072 0.000 0.953 103 D HN 0.082 nan 8.370 nan 0.000 0.514 104 Q N 0.737 120.602 119.800 0.108 0.000 2.266 104 Q HA 0.298 4.637 4.340 -0.000 0.000 0.261 104 Q C -0.012 176.045 176.000 0.095 0.000 0.985 104 Q CA -0.397 55.457 55.803 0.085 0.000 0.873 104 Q CB 2.050 30.815 28.738 0.044 0.000 1.306 104 Q HN 0.364 nan 8.270 nan 0.000 0.447 105 E N 1.339 121.599 120.200 0.100 0.000 2.254 105 E HA 0.551 4.901 4.350 -0.000 0.000 0.258 105 E C -0.635 176.063 176.600 0.164 0.000 1.033 105 E CA -0.743 55.721 56.400 0.108 0.000 0.893 105 E CB 1.009 30.756 29.700 0.079 0.000 1.204 105 E HN 0.436 nan 8.360 nan 0.000 0.425 106 I N 1.455 122.125 120.570 0.166 0.000 2.315 106 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 106 I C -0.461 175.770 176.117 0.190 0.000 1.006 106 I CA -0.562 60.881 61.300 0.238 0.000 1.265 106 I CB 1.285 39.401 38.000 0.193 0.000 1.387 106 I HN 0.464 nan 8.210 nan 0.000 0.475 107 Q N 5.917 125.827 119.800 0.183 0.000 2.347 107 Q HA 0.279 4.619 4.340 -0.000 0.000 0.265 107 Q C -0.293 175.629 176.000 -0.129 0.000 1.024 107 Q CA -0.380 55.429 55.803 0.010 0.000 0.731 107 Q CB 1.831 30.551 28.738 -0.029 0.000 1.245 107 Q HN 0.551 nan 8.270 nan 0.000 0.472 108 V N 3.113 122.958 119.914 -0.116 0.000 2.970 108 V HA -0.057 4.063 4.120 -0.000 0.000 0.260 108 V C 0.078 176.015 176.094 -0.263 0.000 1.100 108 V CA 1.135 63.265 62.300 -0.284 0.000 1.122 108 V CB -0.868 30.444 31.823 -0.851 0.000 0.721 108 V HN 0.692 nan 8.190 nan 0.000 0.483 109 H N 0.029 119.057 119.070 -0.071 0.000 2.483 109 H HA 0.437 4.993 4.556 -0.000 0.000 0.338 109 H C 0.698 175.987 175.328 -0.064 0.000 1.152 109 H CA -0.837 55.224 56.048 0.020 0.000 1.264 109 H CB 0.272 30.070 29.762 0.059 0.000 1.510 109 H HN 0.112 nan 8.280 nan 0.000 0.530 110 N N 0.478 119.182 118.700 0.007 0.000 2.758 110 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 110 N C -0.898 174.551 175.510 -0.101 0.000 1.076 110 N CA 1.065 54.062 53.050 -0.087 0.000 0.696 110 N CB -1.166 37.292 38.487 -0.048 0.000 0.979 110 N HN 0.682 nan 8.380 nan 0.000 0.550 111 S N -1.418 114.256 115.700 -0.044 0.000 2.615 111 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 111 S C 0.629 175.405 174.600 0.293 0.000 1.161 111 S CA -0.547 57.660 58.200 0.012 0.000 0.817 111 S CB 0.560 63.670 63.200 -0.149 0.000 1.131 111 S HN 0.294 nan 8.310 nan 0.000 0.467 112 W N 1.062 122.472 121.300 0.182 0.000 2.632 112 W HA 0.209 4.869 4.660 -0.000 0.000 0.248 112 W C 0.533 177.384 176.519 0.553 0.000 1.259 112 W CA 0.130 57.681 57.345 0.342 0.000 1.288 112 W CB -1.546 28.036 29.460 0.204 0.000 1.136 112 W HN 0.413 nan 8.180 nan 0.000 0.640 113 L N 0.155 121.854 121.223 0.793 0.000 2.395 113 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 113 L C 2.188 179.321 176.870 0.437 0.000 1.130 113 L CA 0.149 55.353 54.840 0.607 0.000 0.826 113 L CB -2.089 40.328 42.059 0.597 0.000 0.941 113 L HN -0.031 nan 8.230 nan 0.000 0.451 114 F N 1.024 121.083 119.950 0.182 0.000 2.034 114 F HA -0.364 4.163 4.527 -0.000 0.000 0.298 114 F C 2.382 178.275 175.800 0.155 0.000 1.193 114 F CA 1.893 59.904 58.000 0.018 0.000 1.208 114 F CB -0.802 38.017 39.000 -0.302 0.000 0.945 114 F HN 0.033 nan 8.300 nan 0.000 0.521 115 F N 0.358 120.235 119.950 -0.121 0.000 2.087 115 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 115 F C -0.345 175.432 175.800 -0.039 0.000 1.100 115 F CA 2.400 60.209 58.000 -0.319 0.000 1.226 115 F CB -2.468 36.112 39.000 -0.700 0.000 0.983 115 F HN 0.122 nan 8.300 nan 0.000 0.479 116 P HA -0.158 nan 4.420 nan 0.000 0.219 116 P C 1.655 179.190 177.300 0.392 0.000 1.150 116 P CA 1.132 64.501 63.100 0.449 0.000 0.814 116 P CB -0.211 31.748 31.700 0.432 0.000 0.787 117 F N 0.308 120.257 119.950 -0.003 0.000 2.102 117 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 117 F C 2.032 177.627 175.800 -0.341 0.000 1.105 117 F CA 1.875 59.523 58.000 -0.587 0.000 1.239 117 F CB -0.957 37.441 39.000 -1.003 0.000 0.991 117 F HN -0.013 nan 8.300 nan 0.000 0.474 118 H N -0.525 118.350 119.070 -0.325 0.000 2.387 118 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 118 H C 2.322 177.542 175.328 -0.181 0.000 1.090 118 H CA 1.766 57.606 56.048 -0.348 0.000 1.332 118 H CB -0.392 29.104 29.762 -0.442 0.000 1.386 118 H HN 0.240 nan 8.280 nan 0.000 0.516 119 R N 0.057 120.593 120.500 0.061 0.000 2.073 119 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 119 R C 1.582 177.783 176.300 -0.164 0.000 1.134 119 R CA 1.763 57.889 56.100 0.045 0.000 0.952 119 R CB -0.405 29.986 30.300 0.151 0.000 0.850 119 R HN 0.395 nan 8.270 nan 0.000 0.433 120 W N -0.568 120.630 121.300 -0.171 0.000 2.381 120 W HA -0.213 4.447 4.660 -0.000 0.000 0.301 120 W C 2.208 178.355 176.519 -0.619 0.000 1.205 120 W CA 0.774 57.890 57.345 -0.382 0.000 1.285 120 W CB -0.528 28.823 29.460 -0.181 0.000 1.133 120 W HN 0.169 nan 8.180 nan 0.000 0.521 121 Y N 0.973 120.837 120.300 -0.726 0.000 2.070 121 Y HA -0.266 4.283 4.550 -0.000 0.000 0.280 121 Y C 2.081 177.866 175.900 -0.192 0.000 1.148 121 Y CA 1.660 59.342 58.100 -0.697 0.000 1.125 121 Y CB -1.027 36.990 38.460 -0.739 0.000 0.975 121 Y HN -0.138 nan 8.280 nan 0.000 0.492 122 L N -1.218 119.963 121.223 -0.071 0.000 2.093 122 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 122 L C 2.418 179.258 176.870 -0.050 0.000 1.085 122 L CA 1.727 56.534 54.840 -0.056 0.000 0.755 122 L CB -1.316 40.704 42.059 -0.065 0.000 0.904 122 L HN 0.285 nan 8.230 nan 0.000 0.435 123 Y N 1.042 121.162 120.300 -0.299 0.000 2.069 123 Y HA -0.339 4.211 4.550 -0.000 0.000 0.278 123 Y C 2.348 178.058 175.900 -0.317 0.000 1.175 123 Y CA 1.969 59.806 58.100 -0.439 0.000 1.134 123 Y CB -0.435 37.644 38.460 -0.634 0.000 0.965 123 Y HN -0.045 nan 8.280 nan 0.000 0.498 124 F N -1.803 118.205 119.950 0.097 0.000 2.259 124 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 124 F C 2.210 178.031 175.800 0.034 0.000 1.088 124 F CA 1.204 59.228 58.000 0.040 0.000 1.358 124 F CB -1.328 37.727 39.000 0.091 0.000 1.040 124 F HN 0.111 nan 8.300 nan 0.000 0.505 125 Y N 1.243 121.592 120.300 0.082 0.000 2.097 125 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 125 Y C 2.630 178.520 175.900 -0.017 0.000 1.152 125 Y CA 2.217 60.305 58.100 -0.021 0.000 1.136 125 Y CB -0.636 37.729 38.460 -0.159 0.000 0.975 125 Y HN 0.202 nan 8.280 nan 0.000 0.498 126 E N -0.218 120.030 120.200 0.080 0.000 2.209 126 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 126 E C 2.224 178.835 176.600 0.017 0.000 0.993 126 E CA 1.086 57.517 56.400 0.052 0.000 0.819 126 E CB -0.104 29.514 29.700 -0.137 0.000 0.745 126 E HN 0.457 nan 8.360 nan 0.000 0.477 127 R N -0.088 120.361 120.500 -0.086 0.000 2.075 127 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 127 R C 2.457 178.748 176.300 -0.015 0.000 1.114 127 R CA 1.224 57.277 56.100 -0.078 0.000 0.972 127 R CB -0.113 30.115 30.300 -0.120 0.000 0.869 127 R HN 0.286 nan 8.270 nan 0.000 0.437 128 I N 0.869 121.425 120.570 -0.023 0.000 2.202 128 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 128 I C 2.169 178.208 176.117 -0.130 0.000 1.091 128 I CA 1.220 62.485 61.300 -0.058 0.000 1.368 128 I CB -0.252 37.701 38.000 -0.079 0.000 1.058 128 I HN 0.113 nan 8.210 nan 0.000 0.410 129 L N 0.500 121.604 121.223 -0.199 0.000 1.970 129 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 129 L C 2.705 179.401 176.870 -0.290 0.000 1.071 129 L CA 1.826 56.489 54.840 -0.296 0.000 0.751 129 L CB -1.463 40.411 42.059 -0.308 0.000 0.889 129 L HN 0.322 nan 8.230 nan 0.000 0.432 130 G N -0.469 108.293 108.800 -0.063 0.000 2.516 130 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 130 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 130 G C 1.691 176.576 174.900 -0.025 0.000 1.107 130 G CA 0.987 46.111 45.100 0.041 0.000 0.747 130 G HN 0.322 nan 8.290 nan 0.000 0.567 131 K N -0.115 120.257 120.400 -0.046 0.000 2.029 131 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 131 K C 2.492 179.062 176.600 -0.051 0.000 1.042 131 K CA 0.197 56.466 56.287 -0.029 0.000 0.949 131 K CB -0.269 32.224 32.500 -0.011 0.000 0.740 131 K HN 0.265 nan 8.250 nan 0.000 0.442 132 L N 1.686 122.861 121.223 -0.081 0.000 2.137 132 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 132 L C 2.189 179.006 176.870 -0.088 0.000 1.085 132 L CA 1.377 56.166 54.840 -0.085 0.000 0.760 132 L CB -0.654 41.338 42.059 -0.112 0.000 0.893 132 L HN 0.428 nan 8.230 nan 0.000 0.434 133 I N -3.542 116.958 120.570 -0.116 0.000 3.904 133 I HA 0.358 4.528 4.170 -0.000 0.000 0.333 133 I C 1.303 177.388 176.117 -0.054 0.000 1.361 133 I CA 0.339 61.580 61.300 -0.100 0.000 1.116 133 I CB -0.213 37.694 38.000 -0.155 0.000 1.028 133 I HN 0.172 nan 8.210 nan 0.000 0.398 134 G N 1.973 110.751 108.800 -0.036 0.000 2.212 134 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 134 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 134 G C -0.117 174.783 174.900 -0.000 0.000 1.002 134 G CA 0.829 45.921 45.100 -0.013 0.000 0.729 134 G HN 0.645 nan 8.290 nan 0.000 0.517 135 D N 0.194 120.597 120.400 0.006 0.000 2.467 135 D HA 0.400 5.040 4.640 -0.000 0.000 0.220 135 D C -0.136 176.200 176.300 0.059 0.000 1.103 135 D CA -2.158 51.866 54.000 0.041 0.000 0.886 135 D CB 1.154 42.000 40.800 0.076 0.000 1.025 135 D HN 0.173 nan 8.370 nan 0.000 0.514 136 P HA -0.066 nan 4.420 nan 0.000 0.228 136 P C 0.160 177.475 177.300 0.025 0.000 1.151 136 P CA 0.447 63.565 63.100 0.029 0.000 0.770 136 P CB 0.401 32.112 31.700 0.019 0.000 0.786 137 S N -0.987 114.733 115.700 0.033 0.000 2.601 137 S HA 0.179 4.649 4.470 -0.000 0.000 0.244 137 S C 0.086 174.684 174.600 -0.002 0.000 1.001 137 S CA -0.672 57.530 58.200 0.003 0.000 0.984 137 S CB -0.774 62.422 63.200 -0.007 0.000 0.842 137 S HN 0.016 nan 8.310 nan 0.000 0.474 138 F N 3.480 123.384 119.950 -0.077 0.000 2.538 138 F HA 0.515 5.042 4.527 -0.000 0.000 0.371 138 F C 0.702 176.423 175.800 -0.130 0.000 1.087 138 F CA -0.644 57.298 58.000 -0.097 0.000 1.250 138 F CB 0.202 39.149 39.000 -0.088 0.000 1.110 138 F HN 0.168 nan 8.300 nan 0.000 0.570 139 G N 7.043 115.067 108.800 -1.293 0.000 2.470 139 G HA2 0.472 4.432 3.960 -0.000 0.000 0.320 139 G HA3 0.472 4.432 3.960 -0.000 0.000 0.320 139 G C -1.680 172.377 174.900 -1.404 0.000 1.245 139 G CA -0.788 43.694 45.100 -1.029 0.000 0.935 139 G HN 0.625 nan 8.290 nan 0.000 0.476 140 L N 4.290 125.006 121.223 -0.845 0.000 2.407 140 L HA 0.372 4.712 4.340 -0.000 0.000 0.282 140 L C -1.967 174.698 176.870 -0.342 0.000 1.110 140 L CA -2.654 51.875 54.840 -0.517 0.000 0.863 140 L CB 0.471 42.479 42.059 -0.085 0.000 1.207 140 L HN 0.214 nan 8.230 nan 0.000 0.454 141 P HA -0.033 nan 4.420 nan 0.000 0.264 141 P C -1.118 176.261 177.300 0.132 0.000 1.179 141 P CA 0.464 63.448 63.100 -0.194 0.000 0.763 141 P CB 0.071 31.683 31.700 -0.145 0.000 0.806 142 F N 1.205 121.244 119.950 0.148 0.000 2.427 142 F HA 0.500 5.027 4.527 -0.000 0.000 0.346 142 F C -0.589 175.355 175.800 0.241 0.000 1.120 142 F CA -1.739 56.381 58.000 0.201 0.000 1.033 142 F CB 0.634 39.767 39.000 0.222 0.000 1.126 142 F HN 0.288 nan 8.300 nan 0.000 0.462 143 W N 6.741 128.178 121.300 0.228 0.000 2.659 143 W HA 0.189 4.849 4.660 -0.000 0.000 0.342 143 W C -0.074 176.390 176.519 -0.093 0.000 1.287 143 W CA -0.982 56.435 57.345 0.121 0.000 1.460 143 W CB -0.114 29.500 29.460 0.258 0.000 1.503 143 W HN 0.864 nan 8.180 nan 0.000 0.483 144 N N 6.851 125.757 118.700 0.343 0.000 3.167 144 N HA -0.084 4.656 4.740 -0.000 0.000 0.318 144 N C 1.218 176.735 175.510 0.012 0.000 1.268 144 N CA -0.291 52.843 53.050 0.141 0.000 1.197 144 N CB -0.261 38.350 38.487 0.206 0.000 1.464 144 N HN 0.653 nan 8.380 nan 0.000 0.555 145 W N 0.986 122.312 121.300 0.043 0.000 3.216 145 W HA 0.059 4.719 4.660 -0.000 0.000 0.247 145 W C -0.085 176.366 176.519 -0.113 0.000 1.326 145 W CA -0.233 57.037 57.345 -0.126 0.000 1.564 145 W CB -0.177 28.927 29.460 -0.594 0.000 1.113 145 W HN 0.334 nan 8.180 nan 0.000 0.722 146 D N -0.232 120.254 120.400 0.143 0.000 2.433 146 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 146 D C -0.214 176.236 176.300 0.250 0.000 1.114 146 D CA -0.246 53.866 54.000 0.187 0.000 0.837 146 D CB -0.395 40.427 40.800 0.036 0.000 0.984 146 D HN -0.039 nan 8.370 nan 0.000 0.505 147 N N 1.140 119.940 118.700 0.167 0.000 2.342 147 N HA 0.249 4.989 4.740 -0.000 0.000 0.293 147 N C -2.134 173.421 175.510 0.075 0.000 1.026 147 N CA -2.157 50.982 53.050 0.148 0.000 0.857 147 N CB 2.666 41.229 38.487 0.126 0.000 1.256 147 N HN -0.355 nan 8.380 nan 0.000 0.484 148 P HA -0.046 nan 4.420 nan 0.000 0.216 148 P C 1.066 178.394 177.300 0.046 0.000 1.150 148 P CA 1.349 64.493 63.100 0.074 0.000 0.843 148 P CB 0.112 31.864 31.700 0.087 0.000 0.787 149 G N -0.707 108.122 108.800 0.048 0.000 2.448 149 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 149 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 149 G C 1.449 176.206 174.900 -0.238 0.000 1.127 149 G CA 0.906 46.070 45.100 0.106 0.000 0.766 149 G HN 0.429 nan 8.290 nan 0.000 0.552 150 G N -0.247 108.217 108.800 -0.560 0.000 3.393 150 G HA2 0.309 4.269 3.960 -0.000 0.000 0.255 150 G HA3 0.309 4.269 3.960 -0.000 0.000 0.255 150 G C 0.923 175.909 174.900 0.144 0.000 1.097 150 G CA -0.457 44.414 45.100 -0.381 0.000 0.780 150 G HN 0.363 nan 8.290 nan 0.000 0.540 151 M N 1.753 121.422 119.600 0.114 0.000 3.435 151 M HA 0.296 4.776 4.480 -0.000 0.000 0.205 151 M C -0.797 175.583 176.300 0.133 0.000 1.324 151 M CA 0.318 55.714 55.300 0.160 0.000 1.455 151 M CB 0.284 32.925 32.600 0.069 0.000 1.240 151 M HN -0.153 nan 8.290 nan 0.000 0.477 152 V N 0.327 120.371 119.914 0.216 0.000 3.087 152 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 152 V C -0.795 175.303 176.094 0.007 0.000 1.187 152 V CA -1.246 61.140 62.300 0.143 0.000 0.999 152 V CB 2.734 34.614 31.823 0.094 0.000 1.049 152 V HN 0.224 nan 8.190 nan 0.000 0.431 153 L N 5.419 126.644 121.223 0.003 0.000 2.410 153 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 153 L C -2.318 174.285 176.870 -0.446 0.000 1.144 153 L CA -0.862 53.715 54.840 -0.439 0.000 0.863 153 L CB 0.645 42.621 42.059 -0.138 0.000 1.140 153 L HN 0.413 nan 8.230 nan 0.000 0.463 154 P HA -0.039 nan 4.420 nan 0.000 0.256 154 P C 0.033 177.029 177.300 -0.507 0.000 1.189 154 P CA 0.255 63.012 63.100 -0.571 0.000 0.808 154 P CB 0.231 31.430 31.700 -0.835 0.000 0.793 155 D N 4.422 124.692 120.400 -0.216 0.000 2.170 155 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 155 D C 1.437 177.709 176.300 -0.046 0.000 1.004 155 D CA 1.739 55.690 54.000 -0.081 0.000 0.860 155 D CB -0.932 39.887 40.800 0.032 0.000 0.931 155 D HN 0.464 nan 8.370 nan 0.000 0.448 156 F N 0.276 120.244 119.950 0.030 0.000 2.449 156 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 156 F C 2.153 177.978 175.800 0.041 0.000 1.092 156 F CA 0.332 58.356 58.000 0.040 0.000 1.446 156 F CB -0.735 38.301 39.000 0.060 0.000 1.084 156 F HN -0.073 nan 8.300 nan 0.000 0.567 157 L N 0.177 121.250 121.223 -0.250 0.000 2.209 157 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 157 L C 0.876 177.775 176.870 0.048 0.000 1.094 157 L CA 0.723 55.491 54.840 -0.120 0.000 0.790 157 L CB -0.585 41.315 42.059 -0.264 0.000 0.932 157 L HN 0.155 nan 8.230 nan 0.000 0.447 158 N N 1.081 119.799 118.700 0.029 0.000 3.188 158 N HA 0.056 4.796 4.740 -0.000 0.000 0.279 158 N C -1.230 174.337 175.510 0.096 0.000 1.213 158 N CA 0.103 53.224 53.050 0.119 0.000 1.138 158 N CB -0.130 38.383 38.487 0.044 0.000 1.417 158 N HN 0.047 nan 8.380 nan 0.000 0.526 159 D N -0.036 120.431 120.400 0.111 0.000 2.470 159 D HA 0.122 4.762 4.640 -0.000 0.000 0.233 159 D C 0.536 176.700 176.300 -0.226 0.000 1.372 159 D CA -0.426 53.550 54.000 -0.039 0.000 0.994 159 D CB 0.790 41.615 40.800 0.043 0.000 1.377 159 D HN 0.209 nan 8.370 nan 0.000 0.586 160 S N 1.301 116.672 115.700 -0.549 0.000 2.440 160 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 160 S C 1.808 176.208 174.600 -0.334 0.000 1.010 160 S CA 1.623 59.326 58.200 -0.828 0.000 0.972 160 S CB -0.642 62.153 63.200 -0.675 0.000 0.774 160 S HN 0.626 nan 8.310 nan 0.000 0.501 161 T N -1.482 112.965 114.554 -0.179 0.000 3.067 161 T HA 0.187 4.537 4.350 -0.000 0.000 0.261 161 T C 0.867 175.541 174.700 -0.043 0.000 1.110 161 T CA 0.317 62.364 62.100 -0.089 0.000 1.113 161 T CB -0.228 68.602 68.868 -0.063 0.000 0.917 161 T HN 0.235 nan 8.240 nan 0.000 0.499 162 S N 1.348 117.038 115.700 -0.018 0.000 2.617 162 S HA 0.388 4.858 4.470 -0.000 0.000 0.269 162 S C 1.354 175.971 174.600 0.030 0.000 1.292 162 S CA -0.253 57.958 58.200 0.019 0.000 1.010 162 S CB 0.994 64.233 63.200 0.065 0.000 0.944 162 S HN 0.603 nan 8.310 nan 0.000 0.536 163 S N 2.823 118.508 115.700 -0.024 0.000 2.603 163 S HA 0.150 4.620 4.470 -0.000 0.000 0.220 163 S C 1.097 175.635 174.600 -0.104 0.000 0.967 163 S CA 0.090 58.242 58.200 -0.081 0.000 0.920 163 S CB -0.348 62.774 63.200 -0.130 0.000 0.773 163 S HN 0.651 nan 8.310 nan 0.000 0.529 164 L N -0.184 121.024 121.223 -0.026 0.000 2.607 164 L HA 0.366 4.706 4.340 -0.000 0.000 0.228 164 L C 0.610 177.526 176.870 0.078 0.000 1.123 164 L CA -0.266 54.569 54.840 -0.009 0.000 0.890 164 L CB -0.271 41.796 42.059 0.013 0.000 1.103 164 L HN 0.325 nan 8.230 nan 0.000 0.468 165 Y N 1.711 121.994 120.300 -0.028 0.000 2.411 165 Y HA 0.219 4.769 4.550 -0.000 0.000 0.333 165 Y C -0.265 175.643 175.900 0.013 0.000 1.186 165 Y CA -0.285 57.810 58.100 -0.009 0.000 1.381 165 Y CB 0.563 39.015 38.460 -0.013 0.000 1.273 165 Y HN -0.079 nan 8.280 nan 0.000 0.546 166 D N 2.845 122.805 120.400 -0.732 0.000 2.763 166 D HA 0.144 4.784 4.640 -0.000 0.000 0.235 166 D C -0.186 175.621 176.300 -0.821 0.000 1.334 166 D CA -0.179 53.493 54.000 -0.547 0.000 0.950 166 D CB 1.700 42.404 40.800 -0.160 0.000 1.433 166 D HN 0.650 nan 8.370 nan 0.000 0.580 167 S N 2.364 117.626 115.700 -0.731 0.000 2.522 167 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 167 S C 0.808 175.299 174.600 -0.182 0.000 0.986 167 S CA -0.068 57.883 58.200 -0.415 0.000 0.929 167 S CB -0.035 63.095 63.200 -0.117 0.000 0.769 167 S HN 0.424 nan 8.310 nan 0.000 0.529 168 N N 2.751 121.364 118.700 -0.144 0.000 3.124 168 N HA 0.293 5.033 4.740 -0.000 0.000 0.284 168 N C -0.331 175.142 175.510 -0.063 0.000 1.209 168 N CA 0.164 53.174 53.050 -0.067 0.000 1.149 168 N CB 0.298 38.770 38.487 -0.025 0.000 1.434 168 N HN 0.460 nan 8.380 nan 0.000 0.529 169 R N 0.179 120.629 120.500 -0.084 0.000 2.799 169 R HA 0.279 4.619 4.340 -0.000 0.000 0.270 169 R C -0.533 175.693 176.300 -0.123 0.000 1.010 169 R CA -0.919 55.127 56.100 -0.088 0.000 0.916 169 R CB 1.190 31.427 30.300 -0.104 0.000 1.228 169 R HN 0.123 nan 8.270 nan 0.000 0.469 170 N N 2.058 120.651 118.700 -0.178 0.000 2.399 170 N HA -0.039 4.701 4.740 -0.000 0.000 0.259 170 N C 0.369 175.687 175.510 -0.320 0.000 1.160 170 N CA 0.309 53.190 53.050 -0.280 0.000 0.946 170 N CB 1.017 39.264 38.487 -0.400 0.000 1.156 170 N HN 0.455 nan 8.380 nan 0.000 0.489 171 Q N 1.732 121.393 119.800 -0.232 0.000 2.443 171 Q HA -0.037 4.303 4.340 -0.000 0.000 0.213 171 Q C 0.672 176.545 176.000 -0.211 0.000 0.982 171 Q CA 0.871 56.568 55.803 -0.176 0.000 0.894 171 Q CB 0.031 28.705 28.738 -0.107 0.000 0.947 171 Q HN 0.536 nan 8.270 nan 0.000 0.480 172 S N -0.650 114.836 115.700 -0.357 0.000 2.575 172 S HA 0.062 4.532 4.470 -0.000 0.000 0.215 172 S C 0.154 174.566 174.600 -0.314 0.000 0.966 172 S CA -0.124 57.879 58.200 -0.328 0.000 0.911 172 S CB 0.038 63.008 63.200 -0.382 0.000 0.780 172 S HN 0.486 nan 8.310 nan 0.000 0.514 173 H N 0.794 119.633 119.070 -0.384 0.000 2.386 173 H HA 0.445 5.001 4.556 -0.000 0.000 0.232 173 H C -0.742 174.331 175.328 -0.426 0.000 1.416 173 H CA -0.415 55.276 56.048 -0.595 0.000 1.285 173 H CB 0.271 29.070 29.762 -1.604 0.000 1.625 173 H HN 0.113 nan 8.280 nan 0.000 0.521 174 L N 0.623 121.810 121.223 -0.061 0.000 2.319 174 L HA 0.323 4.663 4.340 -0.000 0.000 0.267 174 L C -1.512 175.389 176.870 0.052 0.000 1.011 174 L CA -2.230 52.594 54.840 -0.026 0.000 0.818 174 L CB 1.935 43.972 42.059 -0.037 0.000 1.316 174 L HN 0.184 nan 8.230 nan 0.000 0.432 175 P HA -0.311 nan 4.420 nan 0.000 0.266 175 P C -1.682 175.673 177.300 0.091 0.000 0.786 175 P CA 2.138 65.271 63.100 0.056 0.000 1.037 175 P CB -1.300 30.418 31.700 0.028 0.000 0.855 176 P HA -0.093 nan 4.420 nan 0.000 0.223 176 P C 0.562 177.930 177.300 0.114 0.000 1.140 176 P CA 1.240 64.391 63.100 0.085 0.000 0.783 176 P CB -0.274 31.465 31.700 0.066 0.000 0.759 177 V N 1.571 121.577 119.914 0.154 0.000 2.498 177 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 177 V C 0.162 176.420 176.094 0.272 0.000 1.048 177 V CA -0.909 61.515 62.300 0.207 0.000 0.967 177 V CB 1.483 33.443 31.823 0.228 0.000 0.988 177 V HN -0.053 nan 8.190 nan 0.000 0.473 178 V N 7.482 127.510 119.914 0.191 0.000 2.583 178 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 178 V C 0.289 176.384 176.094 0.002 0.000 1.051 178 V CA 0.081 62.444 62.300 0.105 0.000 1.010 178 V CB 1.555 33.412 31.823 0.057 0.000 0.988 178 V HN 1.008 nan 8.190 nan 0.000 0.478 179 V N 5.252 124.973 119.914 -0.321 0.000 2.740 179 V HA 0.233 4.353 4.120 -0.000 0.000 0.303 179 V C 0.182 175.886 176.094 -0.651 0.000 1.054 179 V CA 0.172 61.831 62.300 -1.069 0.000 1.106 179 V CB 1.306 32.416 31.823 -1.189 0.000 0.957 179 V HN 1.161 nan 8.190 nan 0.000 0.486 180 D N 5.176 125.125 120.400 -0.752 0.000 2.373 180 D HA 0.215 4.855 4.640 -0.000 0.000 0.227 180 D C 0.929 176.996 176.300 -0.388 0.000 1.091 180 D CA -0.224 53.582 54.000 -0.323 0.000 0.840 180 D CB 1.323 42.086 40.800 -0.060 0.000 1.060 180 D HN 0.553 nan 8.370 nan 0.000 0.502 181 L N 2.646 123.673 121.223 -0.327 0.000 2.450 181 L HA 0.022 4.362 4.340 -0.000 0.000 0.224 181 L C 1.648 178.367 176.870 -0.252 0.000 1.149 181 L CA 0.934 55.553 54.840 -0.368 0.000 0.816 181 L CB 0.038 41.919 42.059 -0.297 0.000 0.932 181 L HN 0.457 nan 8.230 nan 0.000 0.449 182 G N -2.023 106.694 108.800 -0.139 0.000 4.144 182 G HA2 0.013 3.973 3.960 -0.000 0.000 0.297 182 G HA3 0.013 3.973 3.960 -0.000 0.000 0.297 182 G C -0.199 174.704 174.900 0.006 0.000 1.090 182 G CA -0.421 44.634 45.100 -0.075 0.000 0.870 182 G HN 0.053 nan 8.290 nan 0.000 0.532 183 Y N 3.080 123.310 120.300 -0.116 0.000 2.805 183 Y HA -0.037 4.513 4.550 -0.000 0.000 0.331 183 Y C 1.083 176.982 175.900 -0.003 0.000 1.241 183 Y CA -0.095 57.996 58.100 -0.016 0.000 1.546 183 Y CB 0.693 39.191 38.460 0.063 0.000 1.248 183 Y HN 0.387 nan 8.280 nan 0.000 0.559 184 N N 3.696 122.137 118.700 -0.431 0.000 2.234 184 N HA 0.194 4.934 4.740 -0.000 0.000 0.227 184 N C 1.015 176.199 175.510 -0.543 0.000 1.151 184 N CA 0.457 53.279 53.050 -0.379 0.000 0.865 184 N CB 0.538 38.905 38.487 -0.200 0.000 1.066 184 N HN 0.957 nan 8.380 nan 0.000 0.515 185 G N -0.762 107.355 108.800 -1.139 0.000 2.175 185 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.244 185 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.244 185 G C -0.029 174.637 174.900 -0.391 0.000 0.982 185 G CA 0.034 44.728 45.100 -0.676 0.000 0.641 185 G HN 0.892 nan 8.290 nan 0.000 0.527 186 A N 0.073 122.663 122.820 -0.384 0.000 2.427 186 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 186 A C -0.678 177.001 177.584 0.158 0.000 1.036 186 A CA -0.383 51.640 52.037 -0.024 0.000 0.701 186 A CB 1.254 20.234 19.000 -0.034 0.000 1.250 186 A HN 0.136 nan 8.150 nan 0.000 0.412 187 D N 2.279 122.860 120.400 0.302 0.000 2.382 187 D HA 0.373 5.013 4.640 -0.000 0.000 0.245 187 D C 0.707 177.121 176.300 0.190 0.000 1.120 187 D CA 0.744 54.946 54.000 0.338 0.000 0.890 187 D CB 1.391 42.371 40.800 0.300 0.000 1.201 187 D HN 0.677 nan 8.370 nan 0.000 0.433 188 T N -1.610 113.051 114.554 0.179 0.000 2.927 188 T HA 0.158 4.508 4.350 -0.000 0.000 0.281 188 T C 0.676 175.436 174.700 0.100 0.000 0.998 188 T CA -0.738 61.430 62.100 0.112 0.000 1.019 188 T CB 1.689 70.614 68.868 0.096 0.000 1.061 188 T HN 0.090 nan 8.240 nan 0.000 0.518 189 D N -0.179 120.264 120.400 0.073 0.000 2.333 189 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 189 D C 1.168 177.503 176.300 0.059 0.000 0.984 189 D CA 0.066 54.104 54.000 0.064 0.000 0.873 189 D CB -0.230 40.599 40.800 0.048 0.000 0.935 189 D HN 0.638 nan 8.370 nan 0.000 0.521 190 V N 0.813 120.761 119.914 0.058 0.000 2.953 190 V HA 0.098 4.218 4.120 -0.000 0.000 0.304 190 V C 0.733 176.859 176.094 0.053 0.000 1.138 190 V CA 0.172 62.502 62.300 0.050 0.000 1.266 190 V CB 0.056 31.907 31.823 0.046 0.000 0.923 190 V HN 0.293 nan 8.190 nan 0.000 0.505 191 T N 1.427 116.009 114.554 0.046 0.000 2.856 191 T HA 0.155 4.505 4.350 -0.000 0.000 0.306 191 T C 0.693 175.422 174.700 0.049 0.000 1.062 191 T CA 0.441 62.569 62.100 0.047 0.000 1.083 191 T CB 0.769 69.660 68.868 0.040 0.000 0.984 191 T HN 0.804 nan 8.240 nan 0.000 0.542 192 D N 0.419 120.851 120.400 0.053 0.000 2.116 192 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 192 D C 2.062 178.390 176.300 0.046 0.000 0.998 192 D CA 1.734 55.766 54.000 0.054 0.000 0.836 192 D CB -0.440 40.395 40.800 0.058 0.000 0.951 192 D HN 0.800 nan 8.370 nan 0.000 0.449 193 Q N 0.334 120.160 119.800 0.044 0.000 2.014 193 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 193 Q C 2.054 178.077 176.000 0.038 0.000 0.993 193 Q CA 2.177 58.004 55.803 0.040 0.000 0.850 193 Q CB -0.363 28.397 28.738 0.036 0.000 0.916 193 Q HN 0.078 nan 8.270 nan 0.000 0.417 194 Q N 0.342 120.164 119.800 0.036 0.000 2.014 194 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 194 Q C 2.079 178.098 176.000 0.032 0.000 0.993 194 Q CA 2.485 58.308 55.803 0.033 0.000 0.850 194 Q CB -0.445 28.313 28.738 0.034 0.000 0.916 194 Q HN 0.439 nan 8.270 nan 0.000 0.417 195 R N -0.447 120.073 120.500 0.033 0.000 2.080 195 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 195 R C 2.422 178.733 176.300 0.018 0.000 1.137 195 R CA 1.880 57.994 56.100 0.023 0.000 0.943 195 R CB -0.558 29.756 30.300 0.024 0.000 0.846 195 R HN 0.441 nan 8.270 nan 0.000 0.431 196 I N 0.290 120.876 120.570 0.028 0.000 2.236 196 I HA -0.345 3.825 4.170 -0.000 0.000 0.249 196 I C 2.122 178.267 176.117 0.046 0.000 1.102 196 I CA 1.842 63.164 61.300 0.037 0.000 1.365 196 I CB -0.378 37.651 38.000 0.048 0.000 1.051 196 I HN 0.352 nan 8.210 nan 0.000 0.420 197 T N -0.199 114.380 114.554 0.043 0.000 2.770 197 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 197 T C 1.511 176.238 174.700 0.045 0.000 1.039 197 T CA 1.407 63.535 62.100 0.047 0.000 1.142 197 T CB -0.245 68.647 68.868 0.039 0.000 0.868 197 T HN 0.301 nan 8.240 nan 0.000 0.435 198 D N 1.419 121.839 120.400 0.032 0.000 2.149 198 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 198 D C 2.098 178.410 176.300 0.020 0.000 0.990 198 D CA 0.871 54.886 54.000 0.026 0.000 0.839 198 D CB -0.441 40.369 40.800 0.016 0.000 0.948 198 D HN 0.246 nan 8.370 nan 0.000 0.460 199 N N 0.448 119.153 118.700 0.009 0.000 2.120 199 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 199 N C 2.109 177.635 175.510 0.027 0.000 1.024 199 N CA 0.383 53.426 53.050 -0.011 0.000 0.852 199 N CB -0.430 38.038 38.487 -0.032 0.000 1.003 199 N HN 0.261 nan 8.380 nan 0.000 0.424 200 L N 0.614 121.884 121.223 0.079 0.000 2.046 200 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 200 L C 2.420 179.395 176.870 0.174 0.000 1.077 200 L CA 1.151 56.087 54.840 0.160 0.000 0.747 200 L CB -0.591 41.577 42.059 0.181 0.000 0.896 200 L HN 0.120 nan 8.230 nan 0.000 0.432 201 A N 0.043 122.937 122.820 0.124 0.000 1.908 201 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 201 A C 2.226 179.888 177.584 0.131 0.000 1.181 201 A CA 1.576 53.693 52.037 0.134 0.000 0.627 201 A CB -0.731 18.320 19.000 0.085 0.000 0.818 201 A HN 0.317 nan 8.150 nan 0.000 0.445 202 L N -0.774 120.483 121.223 0.056 0.000 2.012 202 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 202 L C 2.325 179.179 176.870 -0.027 0.000 1.073 202 L CA 2.151 56.994 54.840 0.004 0.000 0.748 202 L CB -1.067 40.967 42.059 -0.043 0.000 0.891 202 L HN 0.321 nan 8.230 nan 0.000 0.431 203 M N -1.540 118.014 119.600 -0.076 0.000 2.144 203 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 203 M C 2.307 178.464 176.300 -0.238 0.000 1.067 203 M CA 1.577 56.690 55.300 -0.312 0.000 1.095 203 M CB -1.459 30.763 32.600 -0.630 0.000 1.365 203 M HN 0.373 nan 8.290 nan 0.000 0.406 204 Y N 0.636 120.937 120.300 0.002 0.000 2.373 204 Y HA -0.168 4.382 4.550 -0.000 0.000 0.293 204 Y C 2.447 178.411 175.900 0.107 0.000 1.129 204 Y CA 1.653 59.870 58.100 0.195 0.000 1.226 204 Y CB -0.152 38.464 38.460 0.258 0.000 1.000 204 Y HN 0.219 nan 8.280 nan 0.000 0.549 205 K N -0.568 119.871 120.400 0.064 0.000 1.991 205 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 205 K C 2.020 178.591 176.600 -0.048 0.000 1.045 205 K CA 1.431 57.715 56.287 -0.003 0.000 0.937 205 K CB -0.037 32.484 32.500 0.035 0.000 0.720 205 K HN 0.163 nan 8.250 nan 0.000 0.438 206 Q N -0.127 119.642 119.800 -0.052 0.000 2.124 206 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 206 Q C 1.987 177.998 176.000 0.019 0.000 0.977 206 Q CA 1.239 57.021 55.803 -0.035 0.000 0.850 206 Q CB -0.035 28.665 28.738 -0.063 0.000 0.901 206 Q HN 0.416 nan 8.270 nan 0.000 0.429 207 M N -1.112 118.454 119.600 -0.058 0.000 2.447 207 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 207 M C 1.920 178.274 176.300 0.090 0.000 1.120 207 M CA 0.681 55.999 55.300 0.031 0.000 1.166 207 M CB 0.031 32.516 32.600 -0.192 0.000 1.349 207 M HN -0.038 nan 8.290 nan 0.000 0.463 208 V N -1.190 118.663 119.914 -0.102 0.000 2.939 208 V HA -0.012 4.108 4.120 -0.000 0.000 0.228 208 V C 2.135 178.102 176.094 -0.213 0.000 1.162 208 V CA 1.198 63.366 62.300 -0.221 0.000 1.222 208 V CB -0.752 30.707 31.823 -0.605 0.000 1.053 208 V HN 0.242 nan 8.190 nan 0.000 0.504 209 T N 1.277 115.622 114.554 -0.348 0.000 2.685 209 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 209 T C 1.175 175.853 174.700 -0.036 0.000 1.034 209 T CA 2.330 64.346 62.100 -0.140 0.000 1.149 209 T CB -0.428 68.399 68.868 -0.068 0.000 0.860 209 T HN 0.546 nan 8.240 nan 0.000 0.449 210 N N 0.165 118.856 118.700 -0.016 0.000 2.234 210 N HA 0.425 5.165 4.740 -0.000 0.000 0.227 210 N C 0.391 175.942 175.510 0.069 0.000 1.151 210 N CA -0.139 52.923 53.050 0.020 0.000 0.865 210 N CB 0.656 39.146 38.487 0.004 0.000 1.066 210 N HN 0.240 nan 8.380 nan 0.000 0.515 211 A N 0.124 123.019 122.820 0.125 0.000 2.676 211 A HA 0.404 4.724 4.320 -0.000 0.000 0.297 211 A C 1.673 179.482 177.584 0.376 0.000 1.132 211 A CA -0.430 51.773 52.037 0.277 0.000 0.972 211 A CB -0.216 19.005 19.000 0.369 0.000 1.197 211 A HN 0.288 nan 8.150 nan 0.000 0.524 212 G N 0.343 109.259 108.800 0.193 0.000 2.462 212 G HA2 0.074 4.034 3.960 -0.000 0.000 0.220 212 G HA3 0.074 4.034 3.960 -0.000 0.000 0.220 212 G C 0.939 175.944 174.900 0.175 0.000 1.121 212 G CA 1.616 46.798 45.100 0.137 0.000 0.758 212 G HN 0.756 nan 8.290 nan 0.000 0.559 213 T N -4.490 110.207 114.554 0.239 0.000 2.858 213 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 213 T C 1.348 176.241 174.700 0.322 0.000 1.052 213 T CA 0.177 62.406 62.100 0.215 0.000 1.009 213 T CB 1.655 70.575 68.868 0.086 0.000 1.241 213 T HN 0.164 nan 8.240 nan 0.000 0.542 214 A N -0.296 122.582 122.820 0.096 0.000 1.929 214 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 214 A C 2.152 179.504 177.584 -0.387 0.000 1.176 214 A CA 1.381 53.281 52.037 -0.228 0.000 0.628 214 A CB -0.978 17.527 19.000 -0.825 0.000 0.816 214 A HN 0.952 nan 8.150 nan 0.000 0.444 215 E N -0.275 119.812 120.200 -0.188 0.000 2.152 215 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 215 E C 1.911 178.508 176.600 -0.005 0.000 0.983 215 E CA 0.560 56.988 56.400 0.047 0.000 0.818 215 E CB -0.092 29.677 29.700 0.114 0.000 0.758 215 E HN 0.628 nan 8.360 nan 0.000 0.467 216 L N -0.232 120.987 121.223 -0.006 0.000 2.044 216 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 216 L C 2.374 179.211 176.870 -0.055 0.000 1.075 216 L CA 1.045 55.883 54.840 -0.002 0.000 0.747 216 L CB -0.314 41.781 42.059 0.060 0.000 0.903 216 L HN 0.199 nan 8.230 nan 0.000 0.435 217 F N -0.112 119.676 119.950 -0.270 0.000 2.220 217 F HA -0.015 4.512 4.527 -0.000 0.000 0.290 217 F C 2.134 177.686 175.800 -0.414 0.000 1.080 217 F CA 1.016 58.710 58.000 -0.511 0.000 1.318 217 F CB 0.053 38.341 39.000 -1.187 0.000 1.063 217 F HN -0.186 nan 8.300 nan 0.000 0.498 218 L N 0.140 121.056 121.223 -0.512 0.000 2.179 218 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 218 L C 1.052 177.943 176.870 0.036 0.000 1.096 218 L CA 0.750 55.445 54.840 -0.242 0.000 0.779 218 L CB -1.135 40.831 42.059 -0.155 0.000 0.922 218 L HN 0.435 nan 8.230 nan 0.000 0.443 219 G N 0.049 108.856 108.800 0.012 0.000 2.440 219 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.684 219 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.684 219 G C -0.979 173.984 174.900 0.106 0.000 1.309 219 G CA -0.916 44.200 45.100 0.026 0.000 0.931 219 G HN -0.021 nan 8.290 nan 0.000 0.612 220 K N 0.211 120.597 120.400 -0.023 0.000 2.202 220 K HA 0.622 4.942 4.320 -0.000 0.000 0.264 220 K C 0.930 177.260 176.600 -0.451 0.000 1.010 220 K CA 0.160 56.368 56.287 -0.132 0.000 0.940 220 K CB 1.299 33.720 32.500 -0.131 0.000 0.983 220 K HN 1.127 nan 8.250 nan 0.000 0.475 221 A N 1.979 124.326 122.820 -0.789 0.000 2.531 221 A HA 0.047 4.367 4.320 -0.000 0.000 0.236 221 A C -0.976 175.968 177.584 -1.067 0.000 1.062 221 A CA 0.467 51.437 52.037 -1.778 0.000 0.760 221 A CB -0.140 18.003 19.000 -1.428 0.000 0.995 221 A HN 0.669 nan 8.150 nan 0.000 0.501 222 Y N 1.469 121.003 120.300 -1.277 0.000 2.362 222 Y HA 0.591 5.141 4.550 -0.000 0.000 0.326 222 Y C -0.390 175.542 175.900 0.053 0.000 1.083 222 Y CA -0.665 57.232 58.100 -0.339 0.000 1.073 222 Y CB 1.353 39.753 38.460 -0.100 0.000 1.211 222 Y HN 0.819 nan 8.280 nan 0.000 0.433 223 R N 3.461 123.802 120.500 -0.266 0.000 2.854 223 R HA 0.847 5.187 4.340 -0.000 0.000 0.271 223 R C -0.664 175.381 176.300 -0.425 0.000 0.994 223 R CA -1.087 54.915 56.100 -0.164 0.000 0.945 223 R CB 1.770 32.039 30.300 -0.051 0.000 1.194 223 R HN 0.845 nan 8.270 nan 0.000 0.476 224 A N 0.695 123.310 122.820 -0.341 0.000 2.616 224 A HA 0.277 4.597 4.320 -0.000 0.000 0.234 224 A C 1.321 178.327 177.584 -0.963 0.000 1.024 224 A CA 1.429 53.144 52.037 -0.537 0.000 0.758 224 A CB -0.794 18.054 19.000 -0.253 0.000 0.939 224 A HN 1.023 nan 8.150 nan 0.000 0.510 225 G N 1.870 109.778 108.800 -1.486 0.000 2.205 225 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.261 225 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.261 225 G C 0.027 174.582 174.900 -0.574 0.000 0.980 225 G CA 0.539 44.739 45.100 -1.501 0.000 0.632 225 G HN 0.937 nan 8.290 nan 0.000 0.533 226 D N 1.187 121.275 120.400 -0.520 0.000 2.372 226 D HA 0.599 5.239 4.640 -0.000 0.000 0.243 226 D C 0.957 177.212 176.300 -0.076 0.000 1.121 226 D CA 0.795 54.619 54.000 -0.294 0.000 0.898 226 D CB 1.085 41.652 40.800 -0.389 0.000 1.202 226 D HN 0.705 nan 8.370 nan 0.000 0.428 227 A N 2.977 125.817 122.820 0.033 0.000 2.366 227 A HA 0.435 4.755 4.320 -0.000 0.000 0.249 227 A C -2.108 175.635 177.584 0.265 0.000 1.084 227 A CA -0.868 51.230 52.037 0.102 0.000 0.794 227 A CB -0.118 18.913 19.000 0.052 0.000 1.034 227 A HN 0.434 nan 8.150 nan 0.000 0.491 228 P HA 0.204 nan 4.420 nan 0.000 0.276 228 P C -0.404 176.880 177.300 -0.027 0.000 1.252 228 P CA 0.177 63.336 63.100 0.099 0.000 0.802 228 P CB 0.778 32.515 31.700 0.062 0.000 1.035 229 S N 0.071 115.668 115.700 -0.171 0.000 3.697 229 S HA -0.087 4.383 4.470 -0.000 0.000 0.388 229 S C -0.915 173.635 174.600 -0.083 0.000 0.941 229 S CA 0.356 58.484 58.200 -0.119 0.000 1.247 229 S CB -1.926 61.246 63.200 -0.046 0.000 0.904 229 S HN 0.589 nan 8.310 nan 0.000 0.518 230 P HA 0.074 nan 4.420 nan 0.000 0.215 230 P C 0.825 178.079 177.300 -0.077 0.000 1.157 230 P CA 1.874 64.934 63.100 -0.065 0.000 0.868 230 P CB -0.044 31.610 31.700 -0.078 0.000 0.788 231 G N -1.281 107.462 108.800 -0.094 0.000 2.476 231 G HA2 0.470 4.430 3.960 -0.000 0.000 0.309 231 G HA3 0.470 4.430 3.960 -0.000 0.000 0.309 231 G C -1.311 173.524 174.900 -0.109 0.000 1.575 231 G CA -0.127 44.919 45.100 -0.089 0.000 0.913 231 G HN 0.269 nan 8.290 nan 0.000 0.623 232 A N 0.790 123.528 122.820 -0.135 0.000 2.386 232 A HA 0.831 5.151 4.320 -0.000 0.000 0.248 232 A C 1.316 178.756 177.584 -0.239 0.000 1.082 232 A CA 0.659 52.563 52.037 -0.222 0.000 0.789 232 A CB 0.460 19.313 19.000 -0.245 0.000 1.025 232 A HN 1.920 nan 8.150 nan 0.000 0.490 233 G N -0.218 108.373 108.800 -0.348 0.000 2.468 233 G HA2 0.327 4.287 3.960 -0.000 0.000 0.264 233 G HA3 0.327 4.287 3.960 -0.000 0.000 0.264 233 G C 1.291 176.002 174.900 -0.315 0.000 1.460 233 G CA 0.570 45.473 45.100 -0.329 0.000 1.060 233 G HN 1.345 nan 8.290 nan 0.000 0.543 234 S N -1.232 114.279 115.700 -0.314 0.000 2.412 234 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 234 S C 2.271 176.743 174.600 -0.213 0.000 1.048 234 S CA 0.494 58.575 58.200 -0.197 0.000 0.954 234 S CB -0.167 62.983 63.200 -0.085 0.000 0.840 234 S HN 0.250 nan 8.310 nan 0.000 0.503 235 I N 2.916 123.337 120.570 -0.247 0.000 2.226 235 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 235 I C 2.757 178.701 176.117 -0.289 0.000 1.100 235 I CA 1.506 62.721 61.300 -0.142 0.000 1.374 235 I CB -1.378 36.673 38.000 0.086 0.000 1.057 235 I HN 0.543 nan 8.210 nan 0.000 0.413 236 E N 0.281 120.082 120.200 -0.666 0.000 2.118 236 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 236 E C 1.982 178.349 176.600 -0.387 0.000 0.992 236 E CA 1.946 57.712 56.400 -1.056 0.000 0.804 236 E CB 0.169 28.834 29.700 -1.726 0.000 0.741 236 E HN 0.425 nan 8.360 nan 0.000 0.458 237 T N -0.823 113.556 114.554 -0.292 0.000 2.698 237 T HA -0.072 4.278 4.350 -0.000 0.000 0.260 237 T C 1.971 176.616 174.700 -0.092 0.000 1.044 237 T CA 1.328 63.339 62.100 -0.149 0.000 1.149 237 T CB -0.194 68.584 68.868 -0.150 0.000 0.864 237 T HN 0.039 nan 8.240 nan 0.000 0.419 238 S N 0.259 115.891 115.700 -0.113 0.000 2.510 238 S HA 0.146 4.616 4.470 -0.000 0.000 0.230 238 S C -1.024 173.472 174.600 -0.173 0.000 1.066 238 S CA -0.075 58.055 58.200 -0.116 0.000 0.941 238 S CB -0.663 62.473 63.200 -0.108 0.000 0.829 238 S HN 0.207 nan 8.310 nan 0.000 0.530 239 P HA -0.040 nan 4.420 nan 0.000 0.214 239 P C 1.392 178.463 177.300 -0.381 0.000 1.162 239 P CA 0.887 63.726 63.100 -0.435 0.000 0.871 239 P CB -0.200 31.168 31.700 -0.554 0.000 0.783 240 H N 0.442 119.344 119.070 -0.280 0.000 2.296 240 H HA -0.188 4.368 4.556 -0.000 0.000 0.291 240 H C 1.789 177.194 175.328 0.127 0.000 1.074 240 H CA 2.009 58.023 56.048 -0.058 0.000 1.176 240 H CB -0.718 28.996 29.762 -0.081 0.000 1.357 240 H HN -0.156 nan 8.280 nan 0.000 0.520 241 I N 1.090 121.751 120.570 0.152 0.000 2.091 241 I HA -0.209 3.961 4.170 -0.000 0.000 0.239 241 I C -0.362 175.781 176.117 0.043 0.000 1.061 241 I CA 1.278 62.651 61.300 0.122 0.000 1.317 241 I CB -2.390 35.678 38.000 0.114 0.000 1.031 241 I HN 0.293 nan 8.210 nan 0.000 0.401 242 P HA -0.177 nan 4.420 nan 0.000 0.217 242 P C 2.152 179.458 177.300 0.010 0.000 1.151 242 P CA 1.585 64.697 63.100 0.018 0.000 0.849 242 P CB -0.008 31.651 31.700 -0.068 0.000 0.787 243 I N -2.233 118.174 120.570 -0.272 0.000 2.394 243 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 243 I C 2.491 178.474 176.117 -0.223 0.000 1.136 243 I CA 1.159 62.177 61.300 -0.471 0.000 1.425 243 I CB -0.608 36.685 38.000 -1.179 0.000 1.079 243 I HN 0.121 nan 8.210 nan 0.000 0.425 244 H N 1.352 120.310 119.070 -0.187 0.000 2.326 244 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 244 H C 2.381 177.756 175.328 0.078 0.000 1.081 244 H CA 1.317 57.349 56.048 -0.028 0.000 1.334 244 H CB 0.030 29.795 29.762 0.004 0.000 1.385 244 H HN 0.263 nan 8.280 nan 0.000 0.504 245 R N -0.316 120.349 120.500 0.275 0.000 2.081 245 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 245 R C 2.337 178.893 176.300 0.427 0.000 1.131 245 R CA 1.073 57.375 56.100 0.336 0.000 0.960 245 R CB -1.077 29.439 30.300 0.359 0.000 0.856 245 R HN 0.380 nan 8.270 nan 0.000 0.436 246 W N 1.695 123.044 121.300 0.082 0.000 2.333 246 W HA -0.206 4.454 4.660 -0.000 0.000 0.316 246 W C 1.907 178.362 176.519 -0.107 0.000 1.215 246 W CA 1.512 58.572 57.345 -0.475 0.000 1.278 246 W CB -0.198 28.898 29.460 -0.606 0.000 1.154 246 W HN -0.208 nan 8.180 nan 0.000 0.486 247 V N 0.923 120.911 119.914 0.123 0.000 3.461 247 V HA 0.135 4.255 4.120 -0.000 0.000 0.267 247 V C 1.408 177.515 176.094 0.022 0.000 1.186 247 V CA 0.809 63.132 62.300 0.037 0.000 1.154 247 V CB -1.388 30.562 31.823 0.212 0.000 0.802 247 V HN 0.168 nan 8.190 nan 0.000 0.474 248 G N 0.204 109.046 108.800 0.070 0.000 2.403 248 G HA2 0.236 4.196 3.960 -0.000 0.000 0.259 248 G HA3 0.236 4.196 3.960 -0.000 0.000 0.259 248 G C -0.642 174.264 174.900 0.010 0.000 1.244 248 G CA -0.179 44.959 45.100 0.063 0.000 0.849 248 G HN 0.214 nan 8.290 nan 0.000 0.532 249 D N 2.820 123.216 120.400 -0.007 0.000 2.374 249 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 249 D C -0.960 175.330 176.300 -0.017 0.000 1.229 249 D CA -2.290 51.688 54.000 -0.036 0.000 0.895 249 D CB 1.554 42.333 40.800 -0.036 0.000 1.046 249 D HN 0.110 nan 8.370 nan 0.000 0.498 250 P HA -0.088 nan 4.420 nan 0.000 0.236 250 P C 0.788 178.079 177.300 -0.014 0.000 1.172 250 P CA 0.493 63.587 63.100 -0.010 0.000 0.759 250 P CB 0.335 32.026 31.700 -0.016 0.000 0.843 251 R N -1.057 119.431 120.500 -0.021 0.000 2.161 251 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 251 R C 0.756 177.054 176.300 -0.003 0.000 1.055 251 R CA 0.200 56.291 56.100 -0.016 0.000 0.996 251 R CB -0.242 30.045 30.300 -0.021 0.000 0.901 251 R HN 0.237 nan 8.270 nan 0.000 0.456 252 N N 0.584 119.286 118.700 0.004 0.000 2.530 252 N HA 0.028 4.768 4.740 -0.000 0.000 0.277 252 N C 0.816 176.341 175.510 0.024 0.000 1.168 252 N CA 0.130 53.192 53.050 0.019 0.000 0.979 252 N CB 1.307 39.812 38.487 0.029 0.000 1.141 252 N HN -0.067 nan 8.380 nan 0.000 0.459 253 T N 0.443 115.014 114.554 0.029 0.000 2.653 253 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 253 T C 0.729 175.446 174.700 0.028 0.000 1.035 253 T CA 1.362 63.477 62.100 0.023 0.000 1.154 253 T CB -0.081 68.801 68.868 0.023 0.000 0.862 253 T HN 0.512 nan 8.240 nan 0.000 0.441 254 N N 1.337 120.072 118.700 0.058 0.000 2.389 254 N HA 0.181 4.921 4.740 -0.000 0.000 0.260 254 N C -0.518 175.031 175.510 0.066 0.000 1.191 254 N CA -0.174 52.917 53.050 0.068 0.000 0.885 254 N CB 0.098 38.664 38.487 0.132 0.000 1.162 254 N HN 0.295 nan 8.380 nan 0.000 0.512 255 N N 0.953 119.681 118.700 0.046 0.000 2.716 255 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 255 N C -0.479 175.060 175.510 0.048 0.000 1.033 255 N CA 0.689 53.763 53.050 0.040 0.000 0.727 255 N CB -1.301 37.211 38.487 0.042 0.000 0.950 255 N HN 0.409 nan 8.380 nan 0.000 0.541 256 E N 0.551 120.785 120.200 0.056 0.000 2.641 256 E HA -0.033 4.317 4.350 -0.000 0.000 0.272 256 E C 0.974 177.585 176.600 0.018 0.000 0.990 256 E CA 1.008 57.433 56.400 0.041 0.000 0.971 256 E CB 0.347 30.080 29.700 0.055 0.000 0.967 256 E HN 0.275 nan 8.360 nan 0.000 0.464 257 D N -0.151 120.234 120.400 -0.024 0.000 4.820 257 D HA -0.252 4.388 4.640 -0.000 0.000 0.134 257 D C 1.259 177.604 176.300 0.074 0.000 0.670 257 D CA 1.561 55.560 54.000 -0.001 0.000 1.108 257 D CB -0.969 39.853 40.800 0.036 0.000 0.668 257 D HN 0.418 nan 8.370 nan 0.000 0.582 258 M N 0.639 120.321 119.600 0.136 0.000 2.213 258 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 258 M C 2.038 178.529 176.300 0.318 0.000 1.062 258 M CA 2.018 57.480 55.300 0.269 0.000 1.105 258 M CB -1.100 31.622 32.600 0.204 0.000 1.385 258 M HN 0.417 nan 8.290 nan 0.000 0.417 259 G N 0.316 109.210 108.800 0.157 0.000 2.990 259 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.206 259 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.206 259 G C 0.086 174.983 174.900 -0.005 0.000 1.169 259 G CA 0.076 45.233 45.100 0.094 0.000 0.819 259 G HN 0.531 nan 8.290 nan 0.000 0.517 260 N N -1.781 116.918 118.700 -0.001 0.000 2.521 260 N HA 0.291 5.031 4.740 -0.000 0.000 0.269 260 N C 0.332 175.868 175.510 0.045 0.000 1.079 260 N CA -0.721 52.285 53.050 -0.073 0.000 0.980 260 N CB 0.670 39.204 38.487 0.078 0.000 1.667 260 N HN -0.211 nan 8.380 nan 0.000 0.498 261 F N 1.735 121.715 119.950 0.050 0.000 2.161 261 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 261 F C 2.098 178.028 175.800 0.216 0.000 1.089 261 F CA 1.125 59.236 58.000 0.186 0.000 1.282 261 F CB -1.065 37.914 39.000 -0.036 0.000 1.010 261 F HN 0.677 nan 8.300 nan 0.000 0.485 262 Y N 0.963 121.409 120.300 0.243 0.000 2.207 262 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 262 Y C 2.189 178.193 175.900 0.174 0.000 1.156 262 Y CA 1.566 59.764 58.100 0.163 0.000 1.182 262 Y CB -1.066 37.441 38.460 0.077 0.000 0.979 262 Y HN 0.040 nan 8.280 nan 0.000 0.521 263 S N -0.187 115.056 115.700 -0.762 0.000 2.502 263 S HA 0.368 4.838 4.470 -0.000 0.000 0.215 263 S C 2.092 176.568 174.600 -0.208 0.000 1.009 263 S CA 0.007 57.826 58.200 -0.636 0.000 0.908 263 S CB -0.427 62.271 63.200 -0.837 0.000 0.801 263 S HN 0.589 nan 8.310 nan 0.000 0.505 264 A N 2.376 125.137 122.820 -0.098 0.000 1.915 264 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 264 A C 2.267 179.591 177.584 -0.434 0.000 1.198 264 A CA 1.897 53.869 52.037 -0.107 0.000 0.647 264 A CB -1.813 17.226 19.000 0.066 0.000 0.825 264 A HN 0.721 nan 8.150 nan 0.000 0.456 265 G N -1.452 106.902 108.800 -0.744 0.000 2.708 265 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 265 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 265 G C 1.472 176.309 174.900 -0.106 0.000 1.141 265 G CA 0.579 45.297 45.100 -0.637 0.000 0.788 265 G HN 0.634 nan 8.290 nan 0.000 0.531 266 R N -0.432 120.084 120.500 0.025 0.000 2.200 266 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 266 R C 0.020 176.565 176.300 0.409 0.000 1.033 266 R CA 0.314 56.592 56.100 0.297 0.000 1.000 266 R CB 0.211 30.737 30.300 0.376 0.000 0.906 266 R HN 0.192 nan 8.270 nan 0.000 0.462 267 D N 0.502 121.063 120.400 0.268 0.000 2.280 267 D HA 0.032 4.672 4.640 -0.000 0.000 0.236 267 D C 0.801 177.349 176.300 0.413 0.000 1.082 267 D CA -0.426 53.757 54.000 0.306 0.000 0.834 267 D CB 1.302 42.218 40.800 0.193 0.000 1.100 267 D HN -0.192 nan 8.370 nan 0.000 0.486 268 I N 4.590 125.464 120.570 0.507 0.000 2.315 268 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 268 I C 2.090 178.523 176.117 0.526 0.000 1.125 268 I CA 1.705 63.361 61.300 0.595 0.000 1.392 268 I CB -0.322 37.918 38.000 0.401 0.000 1.065 268 I HN 0.583 nan 8.210 nan 0.000 0.424 269 A N -0.035 123.000 122.820 0.358 0.000 1.997 269 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 269 A C 2.319 180.157 177.584 0.423 0.000 1.172 269 A CA 2.165 54.407 52.037 0.342 0.000 0.645 269 A CB -1.406 17.733 19.000 0.231 0.000 0.813 269 A HN 0.589 nan 8.150 nan 0.000 0.454 270 F N -0.354 119.691 119.950 0.158 0.000 2.046 270 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 270 F C 2.114 177.927 175.800 0.022 0.000 1.123 270 F CA 2.119 60.122 58.000 0.004 0.000 1.199 270 F CB -0.655 38.168 39.000 -0.295 0.000 0.972 270 F HN 0.302 nan 8.300 nan 0.000 0.474 271 Y N -0.363 120.065 120.300 0.214 0.000 2.256 271 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 271 Y C 2.774 178.775 175.900 0.168 0.000 1.155 271 Y CA 1.457 59.568 58.100 0.018 0.000 1.203 271 Y CB -1.417 37.046 38.460 0.006 0.000 0.980 271 Y HN 0.193 nan 8.280 nan 0.000 0.530 272 C N -1.570 118.013 119.300 0.471 0.000 2.464 272 C HA -0.114 4.346 4.460 -0.000 0.000 0.278 272 C C 2.682 177.977 174.990 0.509 0.000 1.375 272 C CA 0.846 60.164 59.018 0.501 0.000 1.761 272 C CB -1.166 26.910 27.740 0.560 0.000 1.944 272 C HN 0.635 nan 8.230 nan 0.000 0.509 273 H N -0.333 118.937 119.070 0.334 0.000 2.299 273 H HA -0.134 4.422 4.556 -0.000 0.000 0.302 273 H C 2.073 177.403 175.328 0.003 0.000 1.078 273 H CA 1.390 57.574 56.048 0.226 0.000 1.323 273 H CB -0.329 29.429 29.762 -0.007 0.000 1.381 273 H HN 0.512 nan 8.280 nan 0.000 0.498 274 H N -0.214 118.738 119.070 -0.198 0.000 2.489 274 H HA -0.088 4.468 4.556 -0.000 0.000 0.293 274 H C 2.445 177.715 175.328 -0.096 0.000 1.066 274 H CA 1.055 56.917 56.048 -0.310 0.000 1.305 274 H CB 0.128 29.573 29.762 -0.528 0.000 1.386 274 H HN 0.318 nan 8.280 nan 0.000 0.551 275 S N 0.028 115.801 115.700 0.121 0.000 2.383 275 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 275 S C 1.988 176.658 174.600 0.116 0.000 1.026 275 S CA 0.962 59.301 58.200 0.233 0.000 0.981 275 S CB -0.047 63.353 63.200 0.334 0.000 0.818 275 S HN 0.551 nan 8.310 nan 0.000 0.472 276 N N 0.244 118.936 118.700 -0.013 0.000 2.250 276 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 276 N C 1.728 177.035 175.510 -0.337 0.000 1.017 276 N CA 1.063 53.890 53.050 -0.372 0.000 0.866 276 N CB -0.049 38.043 38.487 -0.658 0.000 0.985 276 N HN 0.238 nan 8.380 nan 0.000 0.429 277 V N 1.802 121.626 119.914 -0.150 0.000 2.324 277 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 277 V C 2.209 178.407 176.094 0.172 0.000 1.060 277 V CA 2.027 64.338 62.300 0.019 0.000 1.042 277 V CB -0.586 31.106 31.823 -0.219 0.000 0.650 277 V HN 0.437 nan 8.190 nan 0.000 0.450 278 D N -0.646 119.823 120.400 0.114 0.000 2.224 278 D HA -0.179 4.460 4.640 -0.000 0.000 0.205 278 D C 2.337 178.634 176.300 -0.005 0.000 0.965 278 D CA 0.934 55.087 54.000 0.255 0.000 0.852 278 D CB 0.055 41.034 40.800 0.299 0.000 0.947 278 D HN 0.364 nan 8.370 nan 0.000 0.494 279 R N -0.392 119.807 120.500 -0.502 0.000 2.115 279 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 279 R C 2.389 178.481 176.300 -0.347 0.000 1.111 279 R CA 0.572 56.082 56.100 -0.983 0.000 0.976 279 R CB 0.017 29.373 30.300 -1.573 0.000 0.870 279 R HN 0.143 nan 8.270 nan 0.000 0.445 280 M N -0.495 119.034 119.600 -0.119 0.000 2.108 280 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 280 M C 1.869 178.342 176.300 0.287 0.000 1.066 280 M CA 1.220 56.591 55.300 0.118 0.000 1.107 280 M CB -1.162 31.576 32.600 0.229 0.000 1.356 280 M HN 0.321 nan 8.290 nan 0.000 0.406 281 W N 2.043 123.396 121.300 0.088 0.000 2.329 281 W HA -0.171 4.489 4.660 -0.000 0.000 0.324 281 W C 2.309 178.844 176.519 0.027 0.000 1.222 281 W CA 2.292 59.647 57.345 0.017 0.000 1.270 281 W CB -1.308 28.126 29.460 -0.044 0.000 1.167 281 W HN 0.234 nan 8.180 nan 0.000 0.467 282 T N 1.662 116.227 114.554 0.019 0.000 2.649 282 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 282 T C 1.951 176.613 174.700 -0.064 0.000 1.036 282 T CA 2.587 64.601 62.100 -0.143 0.000 1.157 282 T CB -0.620 68.162 68.868 -0.143 0.000 0.861 282 T HN 0.175 nan 8.240 nan 0.000 0.445 283 I N -0.934 119.630 120.570 -0.010 0.000 2.142 283 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 283 I C 2.364 178.516 176.117 0.057 0.000 1.078 283 I CA 1.390 62.708 61.300 0.030 0.000 1.343 283 I CB -0.333 37.731 38.000 0.106 0.000 1.046 283 I HN 0.351 nan 8.210 nan 0.000 0.405 284 W N 2.029 123.225 121.300 -0.172 0.000 2.301 284 W HA -0.319 4.341 4.660 -0.000 0.000 0.325 284 W C 2.682 179.039 176.519 -0.269 0.000 1.250 284 W CA 2.002 59.114 57.345 -0.388 0.000 1.261 284 W CB -0.556 28.259 29.460 -1.074 0.000 1.157 284 W HN 0.139 nan 8.180 nan 0.000 0.473 285 Q N -0.831 118.972 119.800 0.005 0.000 2.197 285 Q HA -0.335 4.005 4.340 -0.000 0.000 0.211 285 Q C 2.089 177.922 176.000 -0.278 0.000 0.993 285 Q CA 1.961 57.654 55.803 -0.183 0.000 0.883 285 Q CB -0.678 28.022 28.738 -0.064 0.000 0.916 285 Q HN 0.516 nan 8.270 nan 0.000 0.418 286 Q N 0.284 119.966 119.800 -0.197 0.000 2.365 286 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 286 Q C 0.759 176.644 176.000 -0.191 0.000 0.929 286 Q CA -0.154 55.542 55.803 -0.177 0.000 0.948 286 Q CB 0.323 28.986 28.738 -0.125 0.000 1.043 286 Q HN 0.392 nan 8.270 nan 0.000 0.505 287 L N 0.727 121.794 121.223 -0.260 0.000 2.718 287 L HA 0.219 4.559 4.340 -0.000 0.000 0.242 287 L C 0.370 177.091 176.870 -0.249 0.000 1.203 287 L CA -0.360 54.344 54.840 -0.227 0.000 1.011 287 L CB -0.124 41.809 42.059 -0.210 0.000 1.250 287 L HN 0.082 nan 8.230 nan 0.000 0.437 295 D N 0.494 121.024 120.400 0.216 0.000 2.346 295 D HA 0.037 4.677 4.640 -0.000 0.000 0.249 295 D C -0.002 176.271 176.300 -0.044 0.000 1.308 295 D CA 0.564 54.683 54.000 0.198 0.000 0.987 295 D CB 0.118 41.192 40.800 0.456 0.000 1.114 295 D HN -0.088 nan 8.370 nan 0.000 0.529 296 Y N -0.442 119.641 120.300 -0.361 0.000 2.379 296 Y HA 0.092 4.642 4.550 -0.000 0.000 0.337 296 Y C 1.917 177.863 175.900 0.076 0.000 1.238 296 Y CA 0.056 58.011 58.100 -0.242 0.000 1.405 296 Y CB 0.692 38.811 38.460 -0.568 0.000 1.310 296 Y HN 0.250 nan 8.280 nan 0.000 0.569 297 T N -3.360 111.391 114.554 0.328 0.000 3.040 297 T HA 0.118 4.467 4.350 -0.000 0.000 0.250 297 T C -0.202 174.669 174.700 0.286 0.000 1.058 297 T CA -0.328 61.944 62.100 0.286 0.000 0.988 297 T CB -0.412 68.574 68.868 0.197 0.000 0.993 297 T HN 0.446 nan 8.240 nan 0.000 0.519 298 D N 2.893 123.481 120.400 0.314 0.000 2.554 298 D HA 0.144 4.784 4.640 -0.000 0.000 0.251 298 D C 1.022 177.447 176.300 0.208 0.000 1.213 298 D CA 0.210 54.366 54.000 0.260 0.000 0.900 298 D CB 0.703 41.690 40.800 0.312 0.000 1.135 298 D HN 0.132 nan 8.370 nan 0.000 0.522 299 S N 2.035 117.829 115.700 0.157 0.000 2.387 299 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 299 S C 1.271 175.906 174.600 0.058 0.000 1.035 299 S CA 0.945 59.207 58.200 0.102 0.000 1.014 299 S CB -0.016 63.233 63.200 0.081 0.000 0.836 299 S HN 0.528 nan 8.310 nan 0.000 0.466 300 D N -0.588 119.867 120.400 0.091 0.000 2.348 300 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 300 D C 1.207 177.442 176.300 -0.108 0.000 0.970 300 D CA 0.376 54.415 54.000 0.066 0.000 0.889 300 D CB -0.084 40.836 40.800 0.200 0.000 0.912 300 D HN 0.566 nan 8.370 nan 0.000 0.524 301 W N 1.142 122.096 121.300 -0.576 0.000 2.488 301 W HA 0.070 4.730 4.660 -0.000 0.000 0.304 301 W C 1.891 178.155 176.519 -0.425 0.000 1.175 301 W CA 0.529 57.247 57.345 -1.045 0.000 1.365 301 W CB -0.535 28.172 29.460 -1.256 0.000 1.131 301 W HN -0.171 nan 8.180 nan 0.000 0.520 302 L N 1.259 122.396 121.223 -0.143 0.000 2.079 302 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 302 L C 1.654 178.409 176.870 -0.191 0.000 1.081 302 L CA 1.474 56.206 54.840 -0.180 0.000 0.752 302 L CB -0.891 41.179 42.059 0.019 0.000 0.896 302 L HN 0.115 nan 8.230 nan 0.000 0.433 303 N N -0.054 118.553 118.700 -0.155 0.000 2.280 303 N HA 0.141 4.881 4.740 -0.000 0.000 0.192 303 N C 0.629 176.012 175.510 -0.212 0.000 1.109 303 N CA 0.260 53.223 53.050 -0.144 0.000 0.855 303 N CB 0.347 38.785 38.487 -0.081 0.000 0.974 303 N HN 0.160 nan 8.380 nan 0.000 0.482 304 A N 0.765 123.412 122.820 -0.288 0.000 2.483 304 A HA 0.326 4.646 4.320 -0.000 0.000 0.238 304 A C 0.524 177.787 177.584 -0.534 0.000 1.070 304 A CA 0.598 52.424 52.037 -0.352 0.000 0.770 304 A CB 0.380 19.171 19.000 -0.348 0.000 1.008 304 A HN 0.075 nan 8.150 nan 0.000 0.497 305 T N 0.586 114.759 114.554 -0.634 0.000 2.883 305 T HA 0.700 5.050 4.350 -0.000 0.000 0.301 305 T C -1.234 172.962 174.700 -0.839 0.000 1.158 305 T CA -0.332 61.349 62.100 -0.698 0.000 1.007 305 T CB 0.363 69.018 68.868 -0.355 0.000 1.186 305 T HN 0.447 nan 8.240 nan 0.000 0.499 306 F N 1.185 121.030 119.950 -0.176 0.000 2.654 306 F HA 0.768 5.295 4.527 -0.000 0.000 0.334 306 F C -0.567 175.025 175.800 -0.347 0.000 1.078 306 F CA -1.193 56.674 58.000 -0.221 0.000 0.986 306 F CB 1.468 40.289 39.000 -0.299 0.000 1.362 306 F HN 0.346 nan 8.300 nan 0.000 0.498 307 L N 1.546 122.614 121.223 -0.258 0.000 2.376 307 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 307 L C -1.968 174.562 176.870 -0.567 0.000 0.987 307 L CA -0.278 54.362 54.840 -0.333 0.000 0.828 307 L CB 1.081 42.984 42.059 -0.260 0.000 1.249 307 L HN 0.516 nan 8.230 nan 0.000 0.409 308 F N 2.723 122.543 119.950 -0.217 0.000 2.588 308 F HA 0.406 4.933 4.527 -0.000 0.000 0.310 308 F C -0.854 174.634 175.800 -0.521 0.000 1.082 308 F CA -0.612 57.204 58.000 -0.307 0.000 0.929 308 F CB 1.577 40.315 39.000 -0.436 0.000 1.254 308 F HN 0.195 nan 8.300 nan 0.000 0.455 309 Y N 2.481 122.748 120.300 -0.056 0.000 2.365 309 Y HA 0.205 4.755 4.550 -0.000 0.000 0.340 309 Y C 0.592 176.335 175.900 -0.262 0.000 1.016 309 Y CA -0.742 57.293 58.100 -0.109 0.000 1.196 309 Y CB 0.305 38.775 38.460 0.017 0.000 1.167 309 Y HN 0.549 nan 8.280 nan 0.000 0.509 310 D N 2.024 122.319 120.400 -0.174 0.000 2.380 310 D HA -0.086 4.554 4.640 -0.000 0.000 0.254 310 D C 1.081 177.461 176.300 0.134 0.000 1.288 310 D CA -0.216 53.720 54.000 -0.106 0.000 1.008 310 D CB 0.488 41.339 40.800 0.084 0.000 1.099 310 D HN 0.654 nan 8.370 nan 0.000 0.537 311 E N -0.188 120.137 120.200 0.208 0.000 2.463 311 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 311 E C -0.023 176.645 176.600 0.113 0.000 1.045 311 E CA 0.872 57.357 56.400 0.142 0.000 0.872 311 E CB -0.855 28.919 29.700 0.123 0.000 0.797 311 E HN 0.568 nan 8.360 nan 0.000 0.538 312 N N -0.003 118.778 118.700 0.135 0.000 2.234 312 N HA 0.232 4.972 4.740 -0.000 0.000 0.227 312 N C 0.498 176.082 175.510 0.123 0.000 1.151 312 N CA 0.233 53.352 53.050 0.115 0.000 0.865 312 N CB 1.240 39.801 38.487 0.124 0.000 1.066 312 N HN 0.278 nan 8.380 nan 0.000 0.515 313 G N 1.280 110.167 108.800 0.145 0.000 2.203 313 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 313 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 313 G C 0.065 175.183 174.900 0.363 0.000 1.012 313 G CA 0.402 45.617 45.100 0.193 0.000 0.749 313 G HN 0.413 nan 8.290 nan 0.000 0.512 314 Q N 0.408 120.366 119.800 0.263 0.000 2.256 314 Q HA 0.721 5.061 4.340 -0.000 0.000 0.254 314 Q C 0.345 176.372 176.000 0.046 0.000 0.916 314 Q CA 0.211 56.126 55.803 0.186 0.000 0.932 314 Q CB 1.151 29.967 28.738 0.130 0.000 1.207 314 Q HN 1.100 nan 8.270 nan 0.000 0.426 315 A N 3.767 126.506 122.820 -0.135 0.000 2.454 315 A HA 0.513 4.833 4.320 -0.000 0.000 0.260 315 A C -0.747 176.692 177.584 -0.242 0.000 1.106 315 A CA -0.363 51.359 52.037 -0.525 0.000 0.780 315 A CB 0.457 19.160 19.000 -0.496 0.000 1.044 315 A HN 0.624 nan 8.150 nan 0.000 0.498 316 V N 2.980 122.739 119.914 -0.260 0.000 2.914 316 V HA 0.513 4.633 4.120 -0.000 0.000 0.314 316 V C -0.276 175.745 176.094 -0.122 0.000 1.084 316 V CA -0.879 61.357 62.300 -0.108 0.000 0.963 316 V CB 2.189 33.992 31.823 -0.034 0.000 1.025 316 V HN 0.946 nan 8.190 nan 0.000 0.432 317 K N 3.457 123.825 120.400 -0.055 0.000 2.265 317 K HA 0.691 5.011 4.320 -0.000 0.000 0.267 317 K C -1.537 174.999 176.600 -0.105 0.000 0.994 317 K CA -0.390 55.837 56.287 -0.100 0.000 0.860 317 K CB 1.680 34.124 32.500 -0.094 0.000 1.099 317 K HN 0.481 nan 8.250 nan 0.000 0.448 318 V N 5.514 125.291 119.914 -0.230 0.000 2.384 318 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 318 V C -0.246 175.524 176.094 -0.539 0.000 1.020 318 V CA -0.783 61.199 62.300 -0.531 0.000 0.850 318 V CB 1.520 32.847 31.823 -0.826 0.000 0.987 318 V HN 0.751 nan 8.190 nan 0.000 0.436 319 R N 4.198 124.484 120.500 -0.357 0.000 2.349 319 R HA 0.459 4.799 4.340 -0.000 0.000 0.299 319 R C 1.094 177.397 176.300 0.006 0.000 1.027 319 R CA -0.498 55.483 56.100 -0.198 0.000 0.958 319 R CB 1.372 31.618 30.300 -0.090 0.000 1.047 319 R HN 0.658 nan 8.270 nan 0.000 0.468 320 I N 1.734 122.234 120.570 -0.116 0.000 2.264 320 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 320 I C 2.123 178.205 176.117 -0.058 0.000 1.111 320 I CA 1.673 62.949 61.300 -0.039 0.000 1.382 320 I CB -0.376 37.323 38.000 -0.503 0.000 1.060 320 I HN 0.875 nan 8.210 nan 0.000 0.418 321 G N 0.042 108.780 108.800 -0.104 0.000 2.586 321 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 321 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 321 G C 1.047 175.983 174.900 0.060 0.000 1.128 321 G CA 0.660 45.738 45.100 -0.037 0.000 0.774 321 G HN 0.335 nan 8.290 nan 0.000 0.543 322 D N -0.197 120.313 120.400 0.183 0.000 2.366 322 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 322 D C 2.713 179.055 176.300 0.070 0.000 1.022 322 D CA 0.906 55.043 54.000 0.228 0.000 0.868 322 D CB 0.204 41.266 40.800 0.437 0.000 0.953 322 D HN 0.424 nan 8.370 nan 0.000 0.514 323 S N 0.011 115.737 115.700 0.044 0.000 2.489 323 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 323 S C 1.879 176.321 174.600 -0.263 0.000 0.995 323 S CA 0.098 58.080 58.200 -0.364 0.000 0.934 323 S CB -0.168 62.874 63.200 -0.264 0.000 0.771 323 S HN 0.009 nan 8.310 nan 0.000 0.522 324 L N 1.784 122.933 121.223 -0.124 0.000 2.189 324 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 324 L C 0.672 177.338 176.870 -0.340 0.000 1.097 324 L CA 1.451 56.183 54.840 -0.180 0.000 0.764 324 L CB -0.836 41.255 42.059 0.053 0.000 0.900 324 L HN 0.402 nan 8.230 nan 0.000 0.436 325 D N -2.146 118.081 120.400 -0.290 0.000 2.462 325 D HA 0.135 4.775 4.640 -0.000 0.000 0.245 325 D C 1.076 177.149 176.300 -0.378 0.000 1.122 325 D CA -0.211 53.608 54.000 -0.303 0.000 0.864 325 D CB 0.613 41.296 40.800 -0.195 0.000 1.098 325 D HN 0.156 nan 8.370 nan 0.000 0.541 326 N N 2.517 120.914 118.700 -0.506 0.000 2.069 326 N HA -0.298 4.442 4.740 -0.000 0.000 0.191 326 N C 1.220 176.272 175.510 -0.762 0.000 1.031 326 N CA 1.154 53.717 53.050 -0.812 0.000 0.852 326 N CB -0.142 37.730 38.487 -1.026 0.000 1.018 326 N HN 0.438 nan 8.380 nan 0.000 0.423 327 Q N 0.085 119.589 119.800 -0.494 0.000 2.234 327 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 327 Q C 1.539 177.417 176.000 -0.204 0.000 0.980 327 Q CA 1.070 56.682 55.803 -0.319 0.000 0.869 327 Q CB -0.131 28.477 28.738 -0.217 0.000 0.912 327 Q HN 0.563 nan 8.270 nan 0.000 0.436 328 K N 0.022 120.307 120.400 -0.192 0.000 2.296 328 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 328 K C 1.693 178.259 176.600 -0.057 0.000 1.048 328 K CA 0.535 56.758 56.287 -0.107 0.000 0.966 328 K CB 0.164 32.603 32.500 -0.101 0.000 0.754 328 K HN 0.224 nan 8.250 nan 0.000 0.466 329 M N -0.337 119.209 119.600 -0.090 0.000 2.618 329 M HA 0.069 4.549 4.480 -0.000 0.000 0.240 329 M C 0.503 176.965 176.300 0.272 0.000 1.123 329 M CA 0.471 55.834 55.300 0.105 0.000 1.060 329 M CB 0.665 33.295 32.600 0.050 0.000 1.535 329 M HN 0.298 nan 8.290 nan 0.000 0.507 330 G N 1.597 110.443 108.800 0.076 0.000 2.203 330 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.231 330 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.231 330 G C -0.595 174.380 174.900 0.126 0.000 1.058 330 G CA 0.133 45.282 45.100 0.081 0.000 0.781 330 G HN 0.663 nan 8.290 nan 0.000 0.496 331 Y N -2.510 117.723 120.300 -0.113 0.000 2.662 331 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 331 Y C -0.712 175.071 175.900 -0.195 0.000 1.185 331 Y CA -1.013 56.978 58.100 -0.181 0.000 1.074 331 Y CB 0.698 39.020 38.460 -0.230 0.000 1.330 331 Y HN 0.589 nan 8.280 nan 0.000 0.458 332 K N 0.238 120.564 120.400 -0.124 0.000 2.367 332 K HA 0.678 4.998 4.320 -0.000 0.000 0.272 332 K C -2.175 174.266 176.600 -0.265 0.000 1.046 332 K CA -1.071 55.101 56.287 -0.192 0.000 0.895 332 K CB 1.913 34.346 32.500 -0.111 0.000 1.512 332 K HN 0.638 nan 8.250 nan 0.000 0.433 333 Y N 0.183 120.498 120.300 0.026 0.000 2.457 333 Y HA 0.569 5.119 4.550 -0.000 0.000 0.333 333 Y C 0.231 176.208 175.900 0.128 0.000 1.119 333 Y CA -0.595 57.560 58.100 0.091 0.000 1.143 333 Y CB 2.150 40.542 38.460 -0.114 0.000 1.230 333 Y HN 0.793 nan 8.280 nan 0.000 0.469 334 A N 2.935 125.980 122.820 0.374 0.000 2.386 334 A HA 0.270 4.590 4.320 -0.000 0.000 0.248 334 A C -0.148 177.577 177.584 0.236 0.000 1.082 334 A CA -0.809 51.364 52.037 0.227 0.000 0.789 334 A CB 0.147 19.247 19.000 0.167 0.000 1.025 334 A HN 0.659 nan 8.150 nan 0.000 0.490 335 K N 1.147 121.625 120.400 0.130 0.000 2.451 335 K HA 0.231 4.551 4.320 -0.000 0.000 0.280 335 K C 0.151 176.831 176.600 0.134 0.000 1.020 335 K CA 0.666 57.014 56.287 0.101 0.000 1.008 335 K CB 0.320 32.850 32.500 0.050 0.000 0.917 335 K HN 0.839 nan 8.250 nan 0.000 0.478 336 T N 1.583 116.220 114.554 0.138 0.000 2.932 336 T HA 0.391 4.741 4.350 -0.000 0.000 0.318 336 T C -2.842 171.918 174.700 0.100 0.000 1.265 336 T CA -1.529 60.668 62.100 0.161 0.000 1.036 336 T CB 1.804 70.854 68.868 0.302 0.000 1.209 336 T HN 0.354 nan 8.240 nan 0.000 0.484 337 P HA 0.313 nan 4.420 nan 0.000 0.276 337 P C -0.748 176.561 177.300 0.015 0.000 1.230 337 P CA -0.619 62.500 63.100 0.031 0.000 0.776 337 P CB 0.551 32.277 31.700 0.044 0.000 0.888 338 L N 6.035 127.186 121.223 -0.120 0.000 2.494 338 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 338 L C -1.514 175.115 176.870 -0.401 0.000 1.119 338 L CA -1.743 52.897 54.840 -0.333 0.000 1.026 338 L CB 0.442 42.111 42.059 -0.650 0.000 1.370 338 L HN 0.219 nan 8.230 nan 0.000 0.426 339 P HA -0.174 nan 4.420 nan 0.000 0.220 339 P C 1.334 178.641 177.300 0.012 0.000 1.144 339 P CA 1.268 64.361 63.100 -0.011 0.000 0.800 339 P CB 0.010 31.779 31.700 0.115 0.000 0.772 340 W N -1.728 119.606 121.300 0.056 0.000 3.292 340 W HA 0.341 5.001 4.660 -0.000 0.000 0.263 340 W C -0.122 176.446 176.519 0.081 0.000 1.318 340 W CA -0.095 57.294 57.345 0.074 0.000 1.663 340 W CB -0.949 28.591 29.460 0.134 0.000 1.114 340 W HN -0.045 nan 8.180 nan 0.000 0.706 341 L N 0.000 120.970 121.223 -0.421 0.000 2.949 341 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 341 L CA 0.000 54.618 54.840 -0.370 0.000 0.813 341 L CB 0.000 41.652 42.059 -0.678 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502