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 1ffx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MREIVHIQAG QCGNQIGAKF WEVISDEHGI DXXXXXXXXX XXXXXXXXXX DATA SEQUENCE VYYNEAAGNK YVPRAILVDL EPGTMDSVRS GPFGQIFRPD NFVFGQSGAG DATA SEQUENCE NNWAKGHYTE GAELVDSVLD VVRKESESCD CLQGFQLTHS LGGGTGSGMG DATA SEQUENCE TLLISKIREE YPDRIMNTFS VVPSPKVSDT VVEPYNATLS VHQLVENTDE DATA SEQUENCE TYCIDNEALY DICFRTLKLT TPTYGDLNHL VSATMSGVTT CLRFPGQLNA DATA SEQUENCE DLRKLAVNMV PFPRLHFFMP GFAPLTSRGS QQYRALTVPE LTQQMFDAKN DATA SEQUENCE MMAACDPRHG RYLTVAAVFR GRMSMKEVDE QMLNVQNKNS SYFVEWIPNN DATA SEQUENCE VKTAVCDIPP XXXXXXXXRG LKMSATFIGN STAIQELFKR ISEQFTAMFR DATA SEQUENCE RKAFLHWYTG EGMDEMEFTE AESNMNDLVS EYQQYQD 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 R N 3.026 123.518 120.500 -0.013 0.000 5.010 2 R HA -0.005 4.336 4.340 0.002 0.000 0.175 2 R C -0.324 175.961 176.300 -0.025 0.000 2.216 2 R CA 0.385 56.472 56.100 -0.022 0.000 1.778 2 R CB -0.419 29.874 30.300 -0.012 0.000 1.310 2 R HN 0.221 nan 8.270 nan 0.000 0.814 3 E N 2.040 122.223 120.200 -0.028 0.000 2.271 3 E HA -0.057 4.294 4.350 0.002 0.000 0.255 3 E C -0.534 176.039 176.600 -0.045 0.000 1.177 3 E CA 0.123 56.510 56.400 -0.021 0.000 0.946 3 E CB 0.291 29.983 29.700 -0.013 0.000 1.009 3 E HN 0.478 nan 8.360 nan 0.000 0.451 4 I N 4.787 125.348 120.570 -0.014 0.000 2.315 4 I HA 0.067 4.238 4.170 0.002 0.000 0.291 4 I C -0.069 176.090 176.117 0.069 0.000 1.006 4 I CA -0.688 60.608 61.300 -0.007 0.000 1.265 4 I CB 1.630 39.652 38.000 0.037 0.000 1.387 4 I HN 0.230 nan 8.210 nan 0.000 0.475 5 V N 6.735 126.682 119.914 0.056 0.000 2.162 5 V HA 0.031 4.152 4.120 0.002 0.000 0.255 5 V C 0.652 176.917 176.094 0.285 0.000 1.304 5 V CA -0.458 61.966 62.300 0.206 0.000 1.198 5 V CB -0.609 31.434 31.823 0.366 0.000 1.333 5 V HN 0.612 nan 8.190 nan 0.000 0.493 6 H N 5.228 124.433 119.070 0.225 0.000 3.157 6 H HA 0.130 4.687 4.556 0.002 0.000 0.299 6 H C -0.462 175.009 175.328 0.239 0.000 0.961 6 H CA 0.475 56.694 56.048 0.285 0.000 1.428 6 H CB 0.509 30.564 29.762 0.489 0.000 1.459 6 H HN 0.433 nan 8.280 nan 0.000 0.566 7 I N 4.849 125.234 120.570 -0.308 0.000 2.460 7 I HA 0.166 4.337 4.170 0.002 0.000 0.298 7 I C -0.044 175.844 176.117 -0.381 0.000 0.989 7 I CA -0.479 60.675 61.300 -0.243 0.000 1.173 7 I CB 1.905 39.818 38.000 -0.144 0.000 1.338 7 I HN 0.571 nan 8.210 nan 0.000 0.456 8 Q N 4.916 124.640 119.800 -0.126 0.000 2.374 8 Q HA 0.655 4.996 4.340 0.002 0.000 0.250 8 Q C -1.843 174.194 176.000 0.062 0.000 0.918 8 Q CA -0.442 55.373 55.803 0.020 0.000 0.778 8 Q CB 1.965 30.835 28.738 0.221 0.000 1.328 8 Q HN 0.814 nan 8.270 nan 0.000 0.445 9 A N 2.154 125.021 122.820 0.079 0.000 2.423 9 A HA 1.019 5.340 4.320 0.002 0.000 0.304 9 A C -0.117 177.539 177.584 0.119 0.000 1.104 9 A CA -0.136 51.962 52.037 0.101 0.000 0.757 9 A CB 1.599 20.658 19.000 0.099 0.000 1.313 9 A HN 1.189 nan 8.150 nan 0.000 0.423 10 G N 0.124 108.986 108.800 0.102 0.000 2.777 10 G HA2 0.107 4.068 3.960 0.002 0.000 0.686 10 G HA3 0.107 4.068 3.960 0.002 0.000 0.686 10 G C 0.192 175.135 174.900 0.072 0.000 1.177 10 G CA 0.570 45.719 45.100 0.082 0.000 0.775 10 G HN 1.455 nan 8.290 nan 0.000 0.613 11 Q N 0.269 120.103 119.800 0.057 0.000 1.927 11 Q HA -0.118 4.223 4.340 0.002 0.000 0.210 11 Q C 2.458 178.487 176.000 0.048 0.000 1.001 11 Q CA 3.000 58.834 55.803 0.052 0.000 0.862 11 Q CB -0.694 28.069 28.738 0.042 0.000 0.934 11 Q HN 1.091 nan 8.270 nan 0.000 0.420 12 C N 0.432 119.751 119.300 0.031 0.000 2.379 12 C HA 0.360 4.821 4.460 0.002 0.000 0.376 12 C C 1.437 176.444 174.990 0.029 0.000 1.323 12 C CA 0.227 59.258 59.018 0.022 0.000 1.575 12 C CB -1.773 25.970 27.740 0.005 0.000 1.661 12 C HN 0.704 nan 8.230 nan 0.000 0.594 13 G N 0.212 109.044 108.800 0.054 0.000 2.687 13 G HA2 0.002 3.963 3.960 0.002 0.000 0.201 13 G HA3 0.002 3.963 3.960 0.002 0.000 0.201 13 G C 1.138 176.096 174.900 0.097 0.000 1.211 13 G CA -0.049 45.098 45.100 0.077 0.000 0.637 13 G HN 0.483 nan 8.290 nan 0.000 0.900 14 N N 0.669 119.431 118.700 0.104 0.000 2.149 14 N HA -0.128 4.613 4.740 0.002 0.000 0.188 14 N C 2.227 177.815 175.510 0.129 0.000 1.019 14 N CA 1.146 54.273 53.050 0.129 0.000 0.857 14 N CB -0.073 38.479 38.487 0.109 0.000 0.997 14 N HN 0.319 nan 8.380 nan 0.000 0.426 15 Q N 0.518 120.375 119.800 0.094 0.000 2.152 15 Q HA -0.174 4.167 4.340 0.002 0.000 0.206 15 Q C 2.194 178.247 176.000 0.087 0.000 0.985 15 Q CA 1.231 57.084 55.803 0.083 0.000 0.863 15 Q CB -0.062 28.709 28.738 0.055 0.000 0.904 15 Q HN 0.583 nan 8.270 nan 0.000 0.422 16 I N -1.579 119.035 120.570 0.073 0.000 2.364 16 I HA 0.011 4.182 4.170 0.002 0.000 0.241 16 I C 2.026 178.195 176.117 0.088 0.000 1.082 16 I CA 1.354 62.680 61.300 0.043 0.000 1.401 16 I CB -0.516 37.477 38.000 -0.013 0.000 1.126 16 I HN 0.152 nan 8.210 nan 0.000 0.429 17 G N 0.787 109.660 108.800 0.122 0.000 2.485 17 G HA2 -0.261 3.701 3.960 0.002 0.000 0.221 17 G HA3 -0.261 3.701 3.960 0.002 0.000 0.221 17 G C 1.590 176.774 174.900 0.474 0.000 1.115 17 G CA 0.979 46.230 45.100 0.252 0.000 0.751 17 G HN 0.633 nan 8.290 nan 0.000 0.567 18 A N 1.383 124.411 122.820 0.347 0.000 1.819 18 A HA 0.068 4.390 4.320 0.002 0.000 0.215 18 A C 2.116 179.917 177.584 0.361 0.000 1.226 18 A CA 1.632 53.886 52.037 0.361 0.000 0.608 18 A CB -0.371 18.758 19.000 0.215 0.000 0.877 18 A HN 0.161 nan 8.150 nan 0.000 0.452 19 K N 0.251 120.794 120.400 0.238 0.000 2.678 19 K HA -0.116 4.205 4.320 0.002 0.000 0.195 19 K C 0.976 177.664 176.600 0.147 0.000 1.034 19 K CA 0.660 57.059 56.287 0.186 0.000 0.946 19 K CB -1.133 31.451 32.500 0.141 0.000 0.785 19 K HN 0.710 nan 8.250 nan 0.000 0.492 20 F N -1.177 118.761 119.950 -0.019 0.000 2.188 20 F HA -0.081 4.447 4.527 0.002 0.000 0.289 20 F C 1.232 176.866 175.800 -0.277 0.000 1.082 20 F CA 0.242 58.115 58.000 -0.213 0.000 1.282 20 F CB 0.025 38.849 39.000 -0.293 0.000 1.060 20 F HN -0.030 nan 8.300 nan 0.000 0.493 21 W N 1.434 122.535 121.300 -0.331 0.000 2.721 21 W HA -0.014 4.647 4.660 0.002 0.000 0.245 21 W C 1.723 177.863 176.519 -0.632 0.000 1.276 21 W CA 0.461 57.479 57.345 -0.545 0.000 1.342 21 W CB -0.395 28.837 29.460 -0.381 0.000 1.135 21 W HN 0.097 nan 8.180 nan 0.000 0.654 22 E N -0.471 119.597 120.200 -0.221 0.000 2.140 22 E HA -0.072 4.279 4.350 0.002 0.000 0.191 22 E C 2.217 178.702 176.600 -0.192 0.000 0.973 22 E CA 0.764 57.040 56.400 -0.206 0.000 0.829 22 E CB -0.545 29.256 29.700 0.168 0.000 0.781 22 E HN 0.018 nan 8.360 nan 0.000 0.466 23 V N 0.738 120.522 119.914 -0.217 0.000 2.667 23 V HA -0.090 4.031 4.120 0.002 0.000 0.252 23 V C 0.627 176.522 176.094 -0.332 0.000 1.065 23 V CA 0.614 62.778 62.300 -0.227 0.000 1.083 23 V CB -0.198 31.497 31.823 -0.213 0.000 0.692 23 V HN 0.189 nan 8.190 nan 0.000 0.468 24 I N 1.062 121.318 120.570 -0.523 0.000 2.352 24 I HA 0.091 4.263 4.170 0.002 0.000 0.303 24 I C 0.668 176.595 176.117 -0.318 0.000 1.194 24 I CA 0.692 61.685 61.300 -0.511 0.000 1.518 24 I CB -0.220 37.329 38.000 -0.751 0.000 1.489 24 I HN -0.017 nan 8.210 nan 0.000 0.702 25 S N 4.220 119.804 115.700 -0.194 0.000 2.410 25 S HA 0.580 5.051 4.470 0.002 0.000 0.304 25 S C 0.665 175.253 174.600 -0.020 0.000 1.095 25 S CA 0.330 58.479 58.200 -0.085 0.000 1.089 25 S CB 0.302 63.489 63.200 -0.022 0.000 0.968 25 S HN 0.710 nan 8.310 nan 0.000 0.480 26 D N 1.257 121.662 120.400 0.007 0.000 2.811 26 D HA 0.413 5.054 4.640 0.002 0.000 0.370 26 D C 0.400 176.757 176.300 0.095 0.000 1.412 26 D CA 0.942 54.981 54.000 0.066 0.000 0.964 26 D CB -1.517 39.337 40.800 0.090 0.000 1.637 26 D HN 0.818 nan 8.370 nan 0.000 0.377 27 E N -1.478 118.771 120.200 0.081 0.000 3.699 27 E HA 0.035 4.387 4.350 0.002 0.000 0.299 27 E C 0.900 177.594 176.600 0.158 0.000 1.551 27 E CA 2.720 59.195 56.400 0.125 0.000 2.243 27 E CB -1.912 27.870 29.700 0.137 0.000 1.984 27 E HN 2.447 nan 8.360 nan 0.000 0.434 28 H N -0.467 118.683 119.070 0.134 0.000 2.486 28 H HA 0.693 5.250 4.556 0.002 0.000 0.239 28 H C 1.482 176.809 175.328 -0.002 0.000 1.480 28 H CA 0.719 56.832 56.048 0.109 0.000 1.324 28 H CB 0.043 29.864 29.762 0.098 0.000 1.486 28 H HN 2.390 nan 8.280 nan 0.000 0.544 29 G N -0.745 108.026 108.800 -0.049 0.000 2.757 29 G HA2 0.399 4.360 3.960 0.002 0.000 0.638 29 G HA3 0.399 4.360 3.960 0.002 0.000 0.638 29 G C 0.967 175.850 174.900 -0.030 0.000 1.344 29 G CA 1.042 46.087 45.100 -0.092 0.000 0.855 29 G HN 2.489 nan 8.290 nan 0.000 0.537 30 I N -2.990 117.552 120.570 -0.047 0.000 5.992 30 I HA 0.369 4.540 4.170 0.002 0.000 0.126 30 I C 0.816 176.915 176.117 -0.031 0.000 1.819 30 I CA 2.150 63.427 61.300 -0.037 0.000 2.037 30 I CB -2.391 35.599 38.000 -0.016 0.000 3.421 30 I HN 2.685 nan 8.210 nan 0.000 0.169 52 Y N 0.615 120.907 120.300 -0.013 0.000 2.665 52 Y HA 0.274 4.825 4.550 0.002 0.000 0.320 52 Y C 0.616 176.493 175.900 -0.038 0.000 1.204 52 Y CA 0.111 58.192 58.100 -0.032 0.000 1.315 52 Y CB -0.566 37.836 38.460 -0.096 0.000 1.033 52 Y HN 0.589 nan 8.280 nan 0.000 0.509 53 Y N 1.405 121.644 120.300 -0.102 0.000 2.724 53 Y HA 0.269 4.820 4.550 0.002 0.000 0.370 53 Y C 0.079 175.952 175.900 -0.044 0.000 0.978 53 Y CA -1.687 56.321 58.100 -0.153 0.000 1.443 53 Y CB -1.026 37.370 38.460 -0.107 0.000 1.386 53 Y HN 0.017 nan 8.280 nan 0.000 0.557 54 N N 1.417 120.219 118.700 0.169 0.000 2.232 54 N HA -0.130 4.612 4.740 0.002 0.000 0.251 54 N C 0.349 175.957 175.510 0.162 0.000 1.242 54 N CA 0.706 53.875 53.050 0.200 0.000 0.837 54 N CB 0.690 39.310 38.487 0.222 0.000 1.079 54 N HN 0.374 nan 8.380 nan 0.000 0.461 55 E N 0.630 120.934 120.200 0.174 0.000 3.351 55 E HA 0.165 4.516 4.350 0.002 0.000 0.220 55 E C -0.685 175.949 176.600 0.057 0.000 1.150 55 E CA -0.574 55.892 56.400 0.110 0.000 1.359 55 E CB 0.220 30.000 29.700 0.133 0.000 1.365 55 E HN 0.567 nan 8.360 nan 0.000 0.434 56 A N 1.363 124.206 122.820 0.039 0.000 2.898 56 A HA 0.314 4.635 4.320 0.002 0.000 0.288 56 A C 0.693 178.246 177.584 -0.052 0.000 1.771 56 A CA 0.282 52.293 52.037 -0.044 0.000 1.383 56 A CB -0.465 18.468 19.000 -0.113 0.000 1.028 56 A HN 0.335 nan 8.150 nan 0.000 0.595 57 A N 1.758 124.551 122.820 -0.046 0.000 2.363 57 A HA 0.721 5.042 4.320 0.002 0.000 0.270 57 A C 1.252 178.823 177.584 -0.022 0.000 1.121 57 A CA 0.592 52.611 52.037 -0.030 0.000 0.800 57 A CB 0.274 19.259 19.000 -0.025 0.000 1.052 57 A HN 2.423 nan 8.150 nan 0.000 0.493 58 G N 1.759 110.561 108.800 0.004 0.000 2.039 58 G HA2 -0.061 3.900 3.960 0.002 0.000 0.207 58 G HA3 -0.061 3.900 3.960 0.002 0.000 0.207 58 G C -0.126 174.799 174.900 0.042 0.000 1.133 58 G CA 0.315 45.445 45.100 0.049 0.000 1.296 58 G HN 1.324 nan 8.290 nan 0.000 0.459 59 N N -0.353 118.370 118.700 0.039 0.000 3.102 59 N HA 0.627 5.368 4.740 0.002 0.000 0.299 59 N C -0.189 175.308 175.510 -0.022 0.000 1.482 59 N CA -0.586 52.484 53.050 0.034 0.000 0.785 59 N CB 1.185 39.719 38.487 0.078 0.000 1.680 59 N HN 0.523 nan 8.380 nan 0.000 0.594 60 K N -0.200 120.214 120.400 0.022 0.000 2.229 60 K HA 0.016 4.337 4.320 0.002 0.000 0.250 60 K C -0.332 176.240 176.600 -0.047 0.000 1.016 60 K CA 0.513 56.812 56.287 0.021 0.000 0.866 60 K CB -0.172 32.389 32.500 0.101 0.000 1.028 60 K HN 0.425 nan 8.250 nan 0.000 0.514 61 Y N 0.527 120.860 120.300 0.054 0.000 3.403 61 Y HA 0.048 4.599 4.550 0.002 0.000 0.376 61 Y C 0.075 175.988 175.900 0.023 0.000 0.958 61 Y CA -0.070 58.056 58.100 0.043 0.000 1.975 61 Y CB -0.772 37.708 38.460 0.033 0.000 2.231 61 Y HN 0.136 nan 8.280 nan 0.000 0.414 62 V N -2.881 117.071 119.914 0.062 0.000 2.624 62 V HA 0.410 4.531 4.120 0.002 0.000 0.294 62 V C -2.893 173.221 176.094 0.034 0.000 1.077 62 V CA -3.076 59.246 62.300 0.037 0.000 0.905 62 V CB 1.683 33.504 31.823 -0.004 0.000 1.025 62 V HN -0.122 nan 8.190 nan 0.000 0.440 63 P HA -0.091 nan 4.420 nan 0.000 0.255 63 P C 0.848 178.092 177.300 -0.093 0.000 1.132 63 P CA 0.723 63.658 63.100 -0.275 0.000 0.766 63 P CB 0.279 31.306 31.700 -1.122 0.000 0.715 64 R N 4.075 124.648 120.500 0.122 0.000 2.341 64 R HA -0.025 4.316 4.340 0.002 0.000 0.213 64 R C 0.557 176.915 176.300 0.096 0.000 1.082 64 R CA 0.405 56.579 56.100 0.122 0.000 1.017 64 R CB -0.273 30.129 30.300 0.170 0.000 0.860 64 R HN 0.574 nan 8.270 nan 0.000 0.473 65 A N 1.327 124.195 122.820 0.080 0.000 2.624 65 A HA -0.059 4.262 4.320 0.002 0.000 0.231 65 A C 0.329 177.896 177.584 -0.028 0.000 1.034 65 A CA 0.673 52.810 52.037 0.167 0.000 0.754 65 A CB -0.006 18.861 19.000 -0.221 0.000 0.953 65 A HN 0.567 nan 8.150 nan 0.000 0.509 66 I N 3.568 124.136 120.570 -0.003 0.000 2.862 66 I HA 0.297 4.468 4.170 0.002 0.000 0.285 66 I C -0.568 175.483 176.117 -0.111 0.000 1.339 66 I CA -0.820 60.386 61.300 -0.156 0.000 1.002 66 I CB -0.142 37.747 38.000 -0.185 0.000 1.618 66 I HN 0.617 nan 8.210 nan 0.000 0.593 67 L N 4.662 125.842 121.223 -0.072 0.000 2.573 67 L HA 0.049 4.391 4.340 0.002 0.000 0.290 67 L C -0.301 176.574 176.870 0.009 0.000 1.247 67 L CA 0.391 55.230 54.840 -0.002 0.000 0.876 67 L CB 0.312 42.374 42.059 0.006 0.000 1.123 67 L HN 0.259 nan 8.230 nan 0.000 0.505 68 V N 2.064 122.027 119.914 0.080 0.000 2.653 68 V HA 0.316 4.437 4.120 0.002 0.000 0.298 68 V C -0.901 175.276 176.094 0.139 0.000 1.097 68 V CA -0.574 61.821 62.300 0.158 0.000 0.908 68 V CB 2.000 33.928 31.823 0.174 0.000 1.024 68 V HN 0.746 nan 8.190 nan 0.000 0.435 69 D N 3.010 123.499 120.400 0.149 0.000 2.527 69 D HA 0.453 5.094 4.640 0.002 0.000 0.233 69 D C 0.331 176.693 176.300 0.104 0.000 1.063 69 D CA -0.597 53.471 54.000 0.112 0.000 0.880 69 D CB 2.475 43.334 40.800 0.098 0.000 1.457 69 D HN 0.281 nan 8.370 nan 0.000 0.475 70 L N 1.891 123.162 121.223 0.079 0.000 2.084 70 L HA 0.097 4.438 4.340 0.002 0.000 0.202 70 L C 1.271 178.171 176.870 0.050 0.000 1.074 70 L CA 1.503 56.379 54.840 0.060 0.000 0.757 70 L CB -0.828 41.262 42.059 0.051 0.000 0.918 70 L HN 0.688 nan 8.230 nan 0.000 0.444 71 E N 1.077 121.306 120.200 0.049 0.000 4.367 71 E HA 0.095 4.446 4.350 0.002 0.000 0.345 71 E C -1.916 174.717 176.600 0.055 0.000 1.312 71 E CA -0.869 55.556 56.400 0.041 0.000 2.005 71 E CB -0.452 29.270 29.700 0.036 0.000 1.642 71 E HN 0.057 nan 8.360 nan 0.000 0.783 72 P HA 0.140 nan 4.420 nan 0.000 0.259 72 P C 0.666 178.000 177.300 0.057 0.000 1.530 72 P CA 0.104 63.238 63.100 0.057 0.000 1.022 72 P CB 0.236 31.965 31.700 0.048 0.000 1.514 73 G N 1.091 109.925 108.800 0.057 0.000 2.653 73 G HA2 -0.181 3.780 3.960 0.002 0.000 0.212 73 G HA3 -0.181 3.780 3.960 0.002 0.000 0.212 73 G C 1.193 176.131 174.900 0.063 0.000 1.138 73 G CA 0.874 46.008 45.100 0.056 0.000 0.782 73 G HN 0.383 nan 8.290 nan 0.000 0.535 74 T N -1.857 112.740 114.554 0.071 0.000 3.308 74 T HA 0.156 4.508 4.350 0.002 0.000 0.255 74 T C 1.869 176.606 174.700 0.061 0.000 1.162 74 T CA 0.471 62.614 62.100 0.072 0.000 1.031 74 T CB -0.061 68.857 68.868 0.084 0.000 0.973 74 T HN 0.124 nan 8.240 nan 0.000 0.544 75 M N 0.638 120.271 119.600 0.056 0.000 2.879 75 M HA 0.201 4.682 4.480 0.002 0.000 0.241 75 M C 1.297 177.624 176.300 0.045 0.000 1.523 75 M CA 0.261 55.589 55.300 0.048 0.000 1.195 75 M CB -0.731 31.895 32.600 0.043 0.000 1.277 75 M HN 0.167 nan 8.290 nan 0.000 0.557 76 D N 1.034 121.461 120.400 0.045 0.000 2.464 76 D HA -0.293 4.348 4.640 0.002 0.000 0.614 76 D C 1.273 177.598 176.300 0.041 0.000 0.600 76 D CA 2.152 56.177 54.000 0.041 0.000 1.524 76 D CB -1.018 39.809 40.800 0.045 0.000 0.341 76 D HN 0.308 nan 8.370 nan 0.000 0.194 77 S N -0.706 115.024 115.700 0.050 0.000 2.556 77 S HA 0.135 4.606 4.470 0.002 0.000 0.216 77 S C 1.841 176.482 174.600 0.069 0.000 0.970 77 S CA 0.260 58.492 58.200 0.053 0.000 0.912 77 S CB -0.201 63.034 63.200 0.059 0.000 0.790 77 S HN 0.307 nan 8.310 nan 0.000 0.504 78 V N 1.910 121.866 119.914 0.069 0.000 2.220 78 V HA -0.087 4.034 4.120 0.002 0.000 0.242 78 V C 2.019 178.151 176.094 0.065 0.000 1.041 78 V CA 1.746 64.091 62.300 0.076 0.000 0.990 78 V CB -0.587 31.276 31.823 0.066 0.000 0.634 78 V HN 0.449 nan 8.190 nan 0.000 0.452 79 R N 0.498 121.027 120.500 0.048 0.000 4.263 79 R HA 0.257 4.598 4.340 0.002 0.000 0.248 79 R C 0.245 176.560 176.300 0.026 0.000 1.796 79 R CA 0.194 56.315 56.100 0.036 0.000 1.518 79 R CB -0.078 30.242 30.300 0.032 0.000 1.342 79 R HN 0.570 nan 8.270 nan 0.000 0.706 80 S N -1.921 113.795 115.700 0.028 0.000 2.874 80 S HA 0.411 4.883 4.470 0.002 0.000 0.318 80 S C 1.458 176.049 174.600 -0.016 0.000 1.109 80 S CA -0.191 58.016 58.200 0.010 0.000 0.878 80 S CB 0.865 64.077 63.200 0.020 0.000 1.307 80 S HN 0.340 nan 8.310 nan 0.000 0.592 81 G N 2.492 111.275 108.800 -0.028 0.000 2.728 81 G HA2 -0.249 3.712 3.960 0.002 0.000 0.224 81 G HA3 -0.249 3.712 3.960 0.002 0.000 0.224 81 G C -0.550 174.271 174.900 -0.132 0.000 1.123 81 G CA 1.684 46.745 45.100 -0.066 0.000 0.755 81 G HN 0.660 nan 8.290 nan 0.000 0.622 82 P HA -0.014 nan 4.420 nan 0.000 0.198 82 P C 0.004 177.012 177.300 -0.486 0.000 1.020 82 P CA 0.835 63.876 63.100 -0.099 0.000 0.835 82 P CB -0.091 31.745 31.700 0.227 0.000 0.659 83 F N -0.912 119.052 119.950 0.023 0.000 2.584 83 F HA 0.405 4.933 4.527 0.003 0.000 0.328 83 F C 1.079 176.872 175.800 -0.011 0.000 1.407 83 F CA -0.771 57.233 58.000 0.007 0.000 1.145 83 F CB 0.364 39.372 39.000 0.014 0.000 1.440 83 F HN -0.003 nan 8.300 nan 0.000 0.580 84 G N 1.302 110.134 108.800 0.054 0.000 3.180 84 G HA2 0.198 4.160 3.960 0.002 0.000 0.252 84 G HA3 0.198 4.160 3.960 0.002 0.000 0.252 84 G C 0.405 175.323 174.900 0.029 0.000 0.871 84 G CA 0.043 45.167 45.100 0.040 0.000 1.979 84 G HN 0.407 nan 8.290 nan 0.000 0.624 85 Q N 0.831 120.657 119.800 0.043 0.000 2.147 85 Q HA 0.094 4.435 4.340 0.002 0.000 0.287 85 Q C 0.230 176.228 176.000 -0.003 0.000 0.863 85 Q CA -0.423 55.391 55.803 0.018 0.000 1.073 85 Q CB 0.540 29.292 28.738 0.023 0.000 1.298 85 Q HN 0.429 nan 8.270 nan 0.000 0.411 86 I N 1.492 122.047 120.570 -0.024 0.000 2.553 86 I HA -0.018 4.153 4.170 0.002 0.000 0.295 86 I C 0.596 176.739 176.117 0.043 0.000 1.128 86 I CA 0.209 61.452 61.300 -0.094 0.000 2.128 86 I CB -1.607 36.285 38.000 -0.179 0.000 1.543 86 I HN 0.294 nan 8.210 nan 0.000 0.970 87 F N 2.766 122.643 119.950 -0.122 0.000 3.006 87 F HA -0.392 4.136 4.527 0.002 0.000 0.289 87 F C 1.684 177.438 175.800 -0.078 0.000 0.772 87 F CA 0.767 58.710 58.000 -0.095 0.000 1.162 87 F CB -0.702 38.226 39.000 -0.120 0.000 1.382 87 F HN 0.476 nan 8.300 nan 0.000 0.406 88 R N -1.370 119.208 120.500 0.130 0.000 2.459 88 R HA -0.250 4.091 4.340 0.002 0.000 0.216 88 R C -1.228 175.148 176.300 0.126 0.000 0.939 88 R CA 2.445 58.598 56.100 0.089 0.000 0.742 88 R CB -2.720 27.602 30.300 0.037 0.000 0.901 88 R HN 0.315 nan 8.270 nan 0.000 0.382 89 P HA -0.001 nan 4.420 nan 0.000 0.277 89 P C -0.126 177.293 177.300 0.199 0.000 1.617 89 P CA 1.060 64.260 63.100 0.165 0.000 0.829 89 P CB -0.420 31.360 31.700 0.133 0.000 1.774 90 D N -3.673 116.784 120.400 0.095 0.000 2.006 90 D HA -0.057 4.584 4.640 0.002 0.000 0.470 90 D C 0.060 176.192 176.300 -0.281 0.000 0.943 90 D CA -0.062 53.855 54.000 -0.139 0.000 0.970 90 D CB -1.101 39.458 40.800 -0.401 0.000 1.599 90 D HN 0.083 nan 8.370 nan 0.000 0.516 91 N N 0.568 119.190 118.700 -0.129 0.000 2.121 91 N HA -0.061 4.681 4.740 0.002 0.000 0.260 91 N C -0.588 174.975 175.510 0.087 0.000 1.229 91 N CA 0.729 53.729 53.050 -0.084 0.000 0.830 91 N CB 0.500 39.002 38.487 0.025 0.000 1.073 91 N HN 0.126 nan 8.380 nan 0.000 0.465 92 F N 0.320 120.274 119.950 0.006 0.000 2.469 92 F HA 0.303 4.831 4.527 0.001 0.000 0.332 92 F C 1.216 177.045 175.800 0.049 0.000 1.103 92 F CA -0.826 57.184 58.000 0.016 0.000 0.979 92 F CB 1.474 40.476 39.000 0.003 0.000 1.137 92 F HN 0.310 nan 8.300 nan 0.000 0.463 93 V N 0.148 120.213 119.914 0.253 0.000 3.079 93 V HA 0.194 4.316 4.120 0.002 0.000 0.232 93 V C 0.565 176.788 176.094 0.214 0.000 1.594 93 V CA 0.439 62.846 62.300 0.179 0.000 1.153 93 V CB 0.317 32.231 31.823 0.152 0.000 1.049 93 V HN 0.962 nan 8.190 nan 0.000 0.448 94 F N 1.672 121.597 119.950 -0.041 0.000 2.497 94 F HA -0.014 4.514 4.527 0.001 0.000 0.674 94 F C 0.934 176.714 175.800 -0.032 0.000 0.491 94 F CA 1.595 59.540 58.000 -0.092 0.000 0.976 94 F CB -1.097 37.838 39.000 -0.108 0.000 1.792 94 F HN 1.792 nan 8.300 nan 0.000 0.264 95 G N 2.171 111.155 108.800 0.307 0.000 3.199 95 G HA2 0.332 4.293 3.960 0.002 0.000 0.680 95 G HA3 0.332 4.293 3.960 0.002 0.000 0.680 95 G C -0.466 174.502 174.900 0.113 0.000 1.197 95 G CA 0.456 45.671 45.100 0.191 0.000 1.143 95 G HN 1.425 nan 8.290 nan 0.000 0.492 96 Q N 0.058 119.891 119.800 0.054 0.000 3.185 96 Q HA 0.124 4.466 4.340 0.002 0.000 0.034 96 Q C -0.269 175.689 176.000 -0.069 0.000 1.683 96 Q CA 1.659 57.461 55.803 -0.001 0.000 0.263 96 Q CB -0.795 27.940 28.738 -0.005 0.000 0.583 96 Q HN 2.520 nan 8.270 nan 0.000 0.322 97 S N 1.391 117.053 115.700 -0.063 0.000 2.721 97 S HA 0.831 5.302 4.470 0.002 0.000 0.283 97 S C -0.329 174.240 174.600 -0.051 0.000 1.220 97 S CA 0.613 58.754 58.200 -0.098 0.000 1.138 97 S CB 0.729 63.855 63.200 -0.124 0.000 1.284 97 S HN 1.361 nan 8.310 nan 0.000 0.459 98 G N 0.567 109.340 108.800 -0.045 0.000 3.409 98 G HA2 0.653 4.615 3.960 0.002 0.000 0.168 98 G HA3 0.653 4.615 3.960 0.002 0.000 0.168 98 G C 0.268 175.170 174.900 0.002 0.000 1.403 98 G CA 0.807 45.896 45.100 -0.019 0.000 1.195 98 G HN 2.173 nan 8.290 nan 0.000 0.751 99 A N -0.321 122.503 122.820 0.007 0.000 1.977 99 A HA 0.253 4.575 4.320 0.002 0.000 0.256 99 A C 1.306 178.929 177.584 0.066 0.000 1.365 99 A CA 1.431 53.495 52.037 0.044 0.000 0.721 99 A CB -1.389 17.644 19.000 0.055 0.000 1.192 99 A HN 2.033 nan 8.150 nan 0.000 0.289 100 G N 0.709 109.545 108.800 0.060 0.000 2.620 100 G HA2 0.232 4.194 3.960 0.002 0.000 0.200 100 G HA3 0.232 4.194 3.960 0.002 0.000 0.200 100 G C 0.564 175.561 174.900 0.161 0.000 1.710 100 G CA 0.472 45.617 45.100 0.075 0.000 0.919 100 G HN 0.859 nan 8.290 nan 0.000 0.455 101 N N 0.772 119.595 118.700 0.207 0.000 2.610 101 N HA 0.180 4.921 4.740 0.002 0.000 0.309 101 N C -1.119 174.695 175.510 0.506 0.000 1.536 101 N CA -0.200 53.136 53.050 0.477 0.000 0.954 101 N CB 0.367 39.088 38.487 0.389 0.000 1.310 101 N HN 0.193 nan 8.380 nan 0.000 0.502 102 N N 0.271 119.258 118.700 0.478 0.000 2.518 102 N HA 0.085 4.826 4.740 0.002 0.000 0.254 102 N C 0.337 176.267 175.510 0.699 0.000 0.979 102 N CA -0.703 52.644 53.050 0.494 0.000 0.930 102 N CB 0.715 39.324 38.487 0.203 0.000 1.152 102 N HN 0.189 nan 8.380 nan 0.000 0.505 103 W N 4.639 126.212 121.300 0.455 0.000 2.311 103 W HA -0.199 4.462 4.660 0.002 0.000 0.326 103 W C 1.925 178.662 176.519 0.363 0.000 1.239 103 W CA 2.642 60.238 57.345 0.418 0.000 1.258 103 W CB -0.802 28.707 29.460 0.082 0.000 1.165 103 W HN 0.702 nan 8.180 nan 0.000 0.466 104 A N 0.346 123.360 122.820 0.324 0.000 1.985 104 A HA -0.266 4.055 4.320 0.002 0.000 0.223 104 A C 1.448 179.168 177.584 0.227 0.000 1.189 104 A CA 1.812 53.963 52.037 0.190 0.000 0.658 104 A CB -0.974 18.109 19.000 0.140 0.000 0.820 104 A HN 0.330 nan 8.150 nan 0.000 0.464 105 K N -1.408 119.133 120.400 0.235 0.000 2.350 105 K HA 0.371 4.692 4.320 0.002 0.000 0.279 105 K C 1.007 177.699 176.600 0.153 0.000 1.027 105 K CA 0.510 56.897 56.287 0.167 0.000 0.969 105 K CB 0.269 32.861 32.500 0.154 0.000 0.954 105 K HN 0.735 nan 8.250 nan 0.000 0.474 106 G N 1.956 110.811 108.800 0.092 0.000 2.153 106 G HA2 -0.272 3.689 3.960 0.002 0.000 0.252 106 G HA3 -0.272 3.689 3.960 0.002 0.000 0.252 106 G C 0.325 175.248 174.900 0.040 0.000 0.994 106 G CA 0.570 45.710 45.100 0.066 0.000 0.698 106 G HN 0.851 nan 8.290 nan 0.000 0.521 107 H N -3.114 115.867 119.070 -0.149 0.000 3.749 107 H HA 0.185 4.742 4.556 0.002 0.000 0.266 107 H C 0.670 175.658 175.328 -0.566 0.000 1.123 107 H CA 0.788 56.610 56.048 -0.376 0.000 1.189 107 H CB 0.553 29.923 29.762 -0.653 0.000 1.731 107 H HN 0.429 nan 8.280 nan 0.000 0.863 108 Y N -0.755 119.511 120.300 -0.058 0.000 2.506 108 Y HA 0.075 4.626 4.550 0.002 0.000 0.290 108 Y C 1.433 177.312 175.900 -0.035 0.000 1.003 108 Y CA 0.839 58.911 58.100 -0.046 0.000 1.082 108 Y CB 0.978 39.407 38.460 -0.051 0.000 1.399 108 Y HN 0.230 nan 8.280 nan 0.000 0.586 109 T N -3.208 111.415 114.554 0.114 0.000 2.501 109 T HA 0.157 4.508 4.350 0.002 0.000 0.201 109 T C 0.342 175.049 174.700 0.011 0.000 0.734 109 T CA -0.532 61.602 62.100 0.056 0.000 1.356 109 T CB 0.240 69.145 68.868 0.062 0.000 1.754 109 T HN -0.045 nan 8.240 nan 0.000 0.455 110 E N 1.500 121.698 120.200 -0.004 0.000 3.619 110 E HA 0.148 4.499 4.350 0.002 0.000 0.269 110 E C 0.815 177.400 176.600 -0.025 0.000 1.087 110 E CA 0.648 57.024 56.400 -0.040 0.000 1.113 110 E CB -1.235 28.438 29.700 -0.044 0.000 1.004 110 E HN 0.784 nan 8.360 nan 0.000 0.431 111 G N 0.332 109.119 108.800 -0.022 0.000 4.109 111 G HA2 -0.046 3.915 3.960 0.002 0.000 0.191 111 G HA3 -0.046 3.915 3.960 0.002 0.000 0.191 111 G C 1.014 175.898 174.900 -0.026 0.000 1.163 111 G CA 0.140 45.233 45.100 -0.012 0.000 0.953 111 G HN 0.353 nan 8.290 nan 0.000 0.502 112 A N 0.535 123.329 122.820 -0.044 0.000 2.259 112 A HA 0.221 4.542 4.320 0.002 0.000 0.212 112 A C 1.815 179.391 177.584 -0.013 0.000 1.178 112 A CA 2.211 54.214 52.037 -0.057 0.000 0.734 112 A CB -0.188 18.777 19.000 -0.059 0.000 0.774 112 A HN 0.374 nan 8.150 nan 0.000 0.481 113 E N -0.955 119.254 120.200 0.015 0.000 2.057 113 E HA 0.032 4.383 4.350 0.002 0.000 0.190 113 E C 1.783 178.488 176.600 0.175 0.000 0.969 113 E CA 0.427 56.890 56.400 0.104 0.000 0.812 113 E CB -0.257 29.446 29.700 0.005 0.000 0.777 113 E HN 0.363 nan 8.360 nan 0.000 0.455 114 L N 0.150 121.448 121.223 0.126 0.000 2.017 114 L HA -0.146 4.195 4.340 0.002 0.000 0.208 114 L C 2.122 178.942 176.870 -0.082 0.000 1.073 114 L CA 1.216 56.082 54.840 0.044 0.000 0.745 114 L CB -0.819 41.260 42.059 0.033 0.000 0.894 114 L HN 0.043 nan 8.230 nan 0.000 0.432 115 V N 0.117 120.000 119.914 -0.052 0.000 2.240 115 V HA -0.495 3.626 4.120 0.002 0.000 0.257 115 V C 2.460 178.510 176.094 -0.072 0.000 1.067 115 V CA 2.412 64.674 62.300 -0.064 0.000 1.067 115 V CB -0.870 30.906 31.823 -0.079 0.000 0.683 115 V HN 0.584 nan 8.190 nan 0.000 0.461 116 D N -0.200 120.158 120.400 -0.070 0.000 2.170 116 D HA -0.224 4.417 4.640 0.002 0.000 0.193 116 D C 2.360 178.592 176.300 -0.113 0.000 1.004 116 D CA 2.267 56.223 54.000 -0.073 0.000 0.860 116 D CB -0.095 40.667 40.800 -0.063 0.000 0.931 116 D HN 0.674 nan 8.370 nan 0.000 0.448 117 S N -0.410 115.149 115.700 -0.235 0.000 2.348 117 S HA -0.148 4.323 4.470 0.002 0.000 0.221 117 S C 2.333 176.794 174.600 -0.232 0.000 1.033 117 S CA 1.972 59.894 58.200 -0.464 0.000 1.010 117 S CB -0.813 61.822 63.200 -0.943 0.000 0.891 117 S HN 0.151 nan 8.310 nan 0.000 0.442 118 V N 2.068 121.955 119.914 -0.045 0.000 2.244 118 V HA 0.041 4.162 4.120 0.002 0.000 0.244 118 V C 2.235 178.456 176.094 0.211 0.000 1.042 118 V CA 1.204 63.819 62.300 0.526 0.000 1.006 118 V CB -0.964 31.031 31.823 0.287 0.000 0.641 118 V HN 0.493 nan 8.190 nan 0.000 0.446 119 L N 0.816 122.073 121.223 0.056 0.000 3.301 119 L HA -0.058 4.283 4.340 0.002 0.000 0.269 119 L C 0.824 177.714 176.870 0.032 0.000 1.240 119 L CA 1.015 55.863 54.840 0.013 0.000 1.038 119 L CB -0.823 41.227 42.059 -0.016 0.000 1.406 119 L HN 0.494 nan 8.230 nan 0.000 0.409 120 D N -2.255 118.188 120.400 0.073 0.000 2.267 120 D HA 0.050 4.691 4.640 0.002 0.000 0.297 120 D C 1.595 177.942 176.300 0.078 0.000 1.087 120 D CA 0.370 54.408 54.000 0.063 0.000 0.864 120 D CB 0.947 41.774 40.800 0.045 0.000 1.557 120 D HN 0.080 nan 8.370 nan 0.000 0.523 121 V N 0.662 120.645 119.914 0.114 0.000 3.621 121 V HA 0.091 4.212 4.120 0.002 0.000 0.263 121 V C 1.966 177.997 176.094 -0.106 0.000 1.272 121 V CA 0.406 62.693 62.300 -0.022 0.000 1.080 121 V CB 1.669 33.393 31.823 -0.164 0.000 0.816 121 V HN -0.000 nan 8.190 nan 0.000 0.451 122 V N 0.148 120.025 119.914 -0.061 0.000 2.535 122 V HA -0.064 4.057 4.120 0.002 0.000 0.246 122 V C 2.533 178.621 176.094 -0.010 0.000 1.045 122 V CA 1.693 63.938 62.300 -0.092 0.000 1.058 122 V CB -0.161 31.559 31.823 -0.170 0.000 0.689 122 V HN 0.461 nan 8.190 nan 0.000 0.461 123 R N 0.857 121.377 120.500 0.033 0.000 2.066 123 R HA -0.094 4.247 4.340 0.002 0.000 0.232 123 R C 1.778 178.121 176.300 0.071 0.000 1.131 123 R CA 1.556 57.721 56.100 0.109 0.000 0.955 123 R CB -0.325 30.040 30.300 0.108 0.000 0.851 123 R HN 0.582 nan 8.270 nan 0.000 0.432 124 K N 0.552 120.968 120.400 0.026 0.000 3.025 124 K HA -0.013 4.308 4.320 0.002 0.000 0.260 124 K C 0.541 177.130 176.600 -0.020 0.000 1.023 124 K CA 0.766 57.059 56.287 0.011 0.000 1.194 124 K CB 0.575 33.076 32.500 0.002 0.000 1.094 124 K HN 0.007 nan 8.250 nan 0.000 0.460 125 E N 0.004 120.203 120.200 -0.001 0.000 2.756 125 E HA -0.106 4.245 4.350 0.002 0.000 0.218 125 E C 1.419 178.055 176.600 0.059 0.000 1.042 125 E CA 0.914 57.303 56.400 -0.019 0.000 1.713 125 E CB -0.277 29.357 29.700 -0.110 0.000 2.443 125 E HN 0.221 nan 8.360 nan 0.000 1.080 126 S N 1.232 117.005 115.700 0.121 0.000 2.363 126 S HA -0.225 4.246 4.470 0.002 0.000 0.218 126 S C 1.650 176.351 174.600 0.169 0.000 1.035 126 S CA 1.358 59.692 58.200 0.223 0.000 1.043 126 S CB -0.827 62.608 63.200 0.392 0.000 0.986 126 S HN 0.321 nan 8.310 nan 0.000 0.423 127 E N 1.260 121.561 120.200 0.169 0.000 2.124 127 E HA -0.226 4.125 4.350 0.002 0.000 0.244 127 E C 0.841 177.491 176.600 0.083 0.000 1.019 127 E CA 1.518 57.988 56.400 0.117 0.000 0.941 127 E CB -1.219 28.533 29.700 0.086 0.000 0.851 127 E HN 0.599 nan 8.360 nan 0.000 0.537 128 S N 0.068 115.810 115.700 0.069 0.000 3.691 128 S HA -0.255 4.216 4.470 0.002 0.000 0.273 128 S C 1.058 175.689 174.600 0.052 0.000 0.803 128 S CA 0.288 58.524 58.200 0.060 0.000 1.363 128 S CB -1.271 61.967 63.200 0.064 0.000 1.509 128 S HN 0.475 nan 8.310 nan 0.000 0.442 129 C N 1.924 121.251 119.300 0.045 0.000 2.078 129 C HA -0.342 4.119 4.460 0.002 0.000 0.197 129 C C 1.425 176.434 174.990 0.032 0.000 1.086 129 C CA 1.276 60.315 59.018 0.036 0.000 1.826 129 C CB -1.844 25.916 27.740 0.033 0.000 1.107 129 C HN 1.071 nan 8.230 nan 0.000 0.302 130 D N 1.232 121.649 120.400 0.027 0.000 3.302 130 D HA -0.103 4.539 4.640 0.002 0.000 0.169 130 D C 0.474 176.784 176.300 0.016 0.000 1.008 130 D CA 0.955 54.966 54.000 0.020 0.000 0.662 130 D CB 0.198 41.009 40.800 0.019 0.000 1.090 130 D HN 1.025 nan 8.370 nan 0.000 0.500 131 C N 4.511 123.815 119.300 0.007 0.000 2.523 131 C HA 0.278 4.739 4.460 0.002 0.000 0.406 131 C C 1.142 176.123 174.990 -0.014 0.000 1.449 131 C CA -1.282 57.736 59.018 0.000 0.000 1.588 131 C CB -1.379 26.358 27.740 -0.006 0.000 2.514 131 C HN 0.581 nan 8.230 nan 0.000 0.606 132 L N 3.737 124.949 121.223 -0.018 0.000 2.369 132 L HA 0.170 4.511 4.340 0.002 0.000 0.279 132 L C 1.461 178.247 176.870 -0.140 0.000 1.108 132 L CA 0.023 54.820 54.840 -0.072 0.000 0.852 132 L CB 0.613 42.642 42.059 -0.049 0.000 1.169 132 L HN 0.985 nan 8.230 nan 0.000 0.452 133 Q N 4.408 124.113 119.800 -0.159 0.000 1.927 133 Q HA 0.090 4.431 4.340 0.002 0.000 0.210 133 Q C 0.668 176.510 176.000 -0.264 0.000 1.001 133 Q CA 2.011 57.718 55.803 -0.161 0.000 0.862 133 Q CB -0.152 28.512 28.738 -0.124 0.000 0.934 133 Q HN 0.964 nan 8.270 nan 0.000 0.420 134 G N -2.915 105.607 108.800 -0.463 0.000 2.485 134 G HA2 0.394 4.355 3.960 0.002 0.000 0.182 134 G HA3 0.394 4.355 3.960 0.002 0.000 0.182 134 G C -1.569 172.696 174.900 -1.058 0.000 1.172 134 G CA -0.424 44.247 45.100 -0.715 0.000 0.996 134 G HN 0.142 nan 8.290 nan 0.000 0.496 135 F N 1.065 120.947 119.950 -0.113 0.000 2.671 135 F HA 0.461 4.989 4.527 0.002 0.000 0.332 135 F C -0.252 175.476 175.800 -0.120 0.000 1.189 135 F CA -0.787 57.141 58.000 -0.120 0.000 0.988 135 F CB 2.340 41.230 39.000 -0.184 0.000 1.258 135 F HN 0.448 nan 8.300 nan 0.000 0.471 136 Q N 2.880 122.718 119.800 0.064 0.000 2.406 136 Q HA 0.533 4.874 4.340 0.002 0.000 0.242 136 Q C -0.953 175.017 176.000 -0.049 0.000 1.036 136 Q CA -0.769 55.020 55.803 -0.024 0.000 0.904 136 Q CB 1.749 30.503 28.738 0.027 0.000 1.244 136 Q HN 0.664 nan 8.270 nan 0.000 0.478 137 L N 2.730 123.885 121.223 -0.113 0.000 2.278 137 L HA 0.424 4.765 4.340 0.002 0.000 0.287 137 L C -0.786 175.981 176.870 -0.171 0.000 1.072 137 L CA 0.456 55.196 54.840 -0.167 0.000 0.819 137 L CB 1.102 43.036 42.059 -0.207 0.000 1.176 137 L HN 0.659 nan 8.230 nan 0.000 0.435 138 T N 5.478 119.977 114.554 -0.091 0.000 2.922 138 T HA 0.626 4.977 4.350 0.002 0.000 0.285 138 T C -0.623 174.128 174.700 0.084 0.000 1.005 138 T CA 0.177 62.305 62.100 0.046 0.000 1.061 138 T CB 0.523 69.453 68.868 0.102 0.000 1.007 138 T HN 0.996 nan 8.240 nan 0.000 0.502 139 H N -2.132 116.981 119.070 0.072 0.000 2.888 139 H HA 0.263 4.820 4.556 0.002 0.000 0.244 139 H C -1.942 173.411 175.328 0.041 0.000 1.398 139 H CA -1.163 54.914 56.048 0.049 0.000 1.212 139 H CB -0.074 29.716 29.762 0.046 0.000 1.791 139 H HN 0.459 nan 8.280 nan 0.000 0.424 140 S N 1.975 117.667 115.700 -0.014 0.000 2.622 140 S HA 0.265 4.736 4.470 0.002 0.000 0.283 140 S C 0.147 174.569 174.600 -0.297 0.000 1.197 140 S CA -0.837 57.301 58.200 -0.104 0.000 1.146 140 S CB 0.413 63.582 63.200 -0.051 0.000 1.007 140 S HN 0.431 nan 8.310 nan 0.000 0.478 141 L N 2.377 123.403 121.223 -0.327 0.000 2.714 141 L HA -0.034 4.307 4.340 0.002 0.000 0.301 141 L C 1.267 177.987 176.870 -0.251 0.000 1.248 141 L CA 0.930 55.597 54.840 -0.288 0.000 0.885 141 L CB -0.231 41.746 42.059 -0.136 0.000 1.143 141 L HN 1.041 nan 8.230 nan 0.000 0.500 142 G N 2.642 111.258 108.800 -0.307 0.000 2.370 142 G HA2 -0.035 3.926 3.960 0.002 0.000 0.268 142 G HA3 -0.035 3.926 3.960 0.002 0.000 0.268 142 G C 0.309 174.702 174.900 -0.845 0.000 1.122 142 G CA -0.071 44.803 45.100 -0.377 0.000 0.963 142 G HN 1.274 nan 8.290 nan 0.000 0.500 143 G N -1.244 106.785 108.800 -1.285 0.000 5.371 143 G HA2 0.553 4.514 3.960 0.002 0.000 0.208 143 G HA3 0.553 4.514 3.960 0.002 0.000 0.208 143 G C 1.563 176.148 174.900 -0.525 0.000 0.815 143 G CA 1.623 46.209 45.100 -0.857 0.000 0.735 143 G HN 1.803 nan 8.290 nan 0.000 0.284 144 G N 0.845 109.295 108.800 -0.583 0.000 2.570 144 G HA2 -0.483 3.478 3.960 0.002 0.000 0.266 144 G HA3 -0.483 3.478 3.960 0.002 0.000 0.266 144 G C 1.547 176.533 174.900 0.143 0.000 1.112 144 G CA 2.606 47.821 45.100 0.193 0.000 0.697 144 G HN 0.609 nan 8.290 nan 0.000 0.638 145 T N -0.033 114.556 114.554 0.058 0.000 2.564 145 T HA 0.145 4.496 4.350 0.002 0.000 0.259 145 T C 2.085 176.828 174.700 0.072 0.000 1.087 145 T CA 1.851 63.990 62.100 0.065 0.000 1.184 145 T CB -0.374 68.519 68.868 0.041 0.000 0.864 145 T HN 0.799 nan 8.240 nan 0.000 0.403 146 G N -0.270 108.562 108.800 0.053 0.000 3.774 146 G HA2 0.383 4.344 3.960 0.002 0.000 0.287 146 G HA3 0.383 4.344 3.960 0.002 0.000 0.287 146 G C 0.474 175.432 174.900 0.097 0.000 1.030 146 G CA -0.248 44.907 45.100 0.092 0.000 0.824 146 G HN 0.385 nan 8.290 nan 0.000 0.518 147 S N -0.445 115.263 115.700 0.012 0.000 2.941 147 S HA 0.417 4.888 4.470 0.002 0.000 0.251 147 S C 1.262 175.954 174.600 0.154 0.000 1.029 147 S CA 0.239 58.361 58.200 -0.130 0.000 1.062 147 S CB 0.844 63.820 63.200 -0.374 0.000 0.977 147 S HN 0.505 nan 8.310 nan 0.000 0.552 148 G N 0.682 109.648 108.800 0.277 0.000 2.293 148 G HA2 0.078 4.039 3.960 0.002 0.000 0.180 148 G HA3 0.078 4.039 3.960 0.002 0.000 0.180 148 G C 0.892 175.967 174.900 0.291 0.000 1.517 148 G CA 0.237 45.586 45.100 0.415 0.000 0.645 148 G HN 0.318 nan 8.290 nan 0.000 1.119 149 M N 1.800 121.507 119.600 0.178 0.000 2.134 149 M HA 0.338 4.819 4.480 0.002 0.000 0.262 149 M C 2.344 178.705 176.300 0.100 0.000 1.076 149 M CA 2.550 57.903 55.300 0.088 0.000 1.143 149 M CB -0.499 32.150 32.600 0.081 0.000 1.346 149 M HN 0.070 nan 8.290 nan 0.000 0.421 150 G N -1.481 107.427 108.800 0.180 0.000 2.404 150 G HA2 -0.218 3.743 3.960 0.002 0.000 0.215 150 G HA3 -0.218 3.743 3.960 0.002 0.000 0.215 150 G C 1.504 176.518 174.900 0.191 0.000 1.174 150 G CA 1.308 46.520 45.100 0.186 0.000 0.780 150 G HN 0.495 nan 8.290 nan 0.000 0.537 151 T N 0.117 114.881 114.554 0.350 0.000 2.929 151 T HA -0.083 4.269 4.350 0.002 0.000 0.271 151 T C 2.208 177.074 174.700 0.278 0.000 1.085 151 T CA 1.392 63.706 62.100 0.356 0.000 1.125 151 T CB -0.188 69.023 68.868 0.572 0.000 0.874 151 T HN 0.140 nan 8.240 nan 0.000 0.494 152 L N 0.276 121.592 121.223 0.154 0.000 2.084 152 L HA 0.315 4.656 4.340 0.002 0.000 0.202 152 L C 2.236 179.034 176.870 -0.120 0.000 1.074 152 L CA 1.375 56.093 54.840 -0.204 0.000 0.757 152 L CB -0.792 40.965 42.059 -0.502 0.000 0.918 152 L HN 0.242 nan 8.230 nan 0.000 0.444 153 L N -0.465 120.712 121.223 -0.076 0.000 2.010 153 L HA -0.347 3.994 4.340 0.002 0.000 0.219 153 L C 2.536 179.341 176.870 -0.107 0.000 1.077 153 L CA 2.086 56.870 54.840 -0.093 0.000 0.773 153 L CB -0.642 41.368 42.059 -0.081 0.000 0.892 153 L HN 0.335 nan 8.230 nan 0.000 0.436 154 I N -0.782 119.740 120.570 -0.079 0.000 2.043 154 I HA -0.421 3.751 4.170 0.002 0.000 0.231 154 I C 2.657 178.741 176.117 -0.056 0.000 1.024 154 I CA 1.931 63.182 61.300 -0.081 0.000 1.309 154 I CB -0.511 37.447 38.000 -0.070 0.000 1.030 154 I HN 0.218 nan 8.210 nan 0.000 0.389 155 S N -0.365 115.319 115.700 -0.028 0.000 2.559 155 S HA -0.221 4.250 4.470 0.002 0.000 0.250 155 S C 1.688 176.276 174.600 -0.019 0.000 0.977 155 S CA 1.605 59.807 58.200 0.003 0.000 0.958 155 S CB -0.265 62.973 63.200 0.063 0.000 0.751 155 S HN 0.223 nan 8.310 nan 0.000 0.534 156 K N -0.266 120.102 120.400 -0.054 0.000 2.370 156 K HA 0.410 4.731 4.320 0.002 0.000 0.194 156 K C 1.278 177.852 176.600 -0.043 0.000 1.070 156 K CA 0.288 56.541 56.287 -0.057 0.000 0.998 156 K CB -0.112 32.332 32.500 -0.092 0.000 0.911 156 K HN 0.313 nan 8.250 nan 0.000 0.533 157 I N 0.287 120.805 120.570 -0.088 0.000 2.867 157 I HA 0.113 4.284 4.170 0.002 0.000 0.265 157 I C 1.263 177.413 176.117 0.055 0.000 1.162 157 I CA 0.109 61.318 61.300 -0.153 0.000 1.471 157 I CB 0.025 37.751 38.000 -0.456 0.000 1.123 157 I HN 0.008 nan 8.210 nan 0.000 0.440 158 R N 1.515 122.039 120.500 0.040 0.000 2.983 158 R HA 0.000 4.341 4.340 0.002 0.000 0.241 158 R C 0.330 176.691 176.300 0.102 0.000 1.202 158 R CA 0.198 56.350 56.100 0.088 0.000 1.080 158 R CB -0.255 30.072 30.300 0.044 0.000 1.019 158 R HN 0.193 nan 8.270 nan 0.000 0.527 159 E N 0.012 120.259 120.200 0.078 0.000 2.116 159 E HA -0.328 4.023 4.350 0.002 0.000 0.209 159 E C 0.094 176.730 176.600 0.060 0.000 1.364 159 E CA 1.003 57.438 56.400 0.059 0.000 0.708 159 E CB -0.444 29.282 29.700 0.043 0.000 1.090 159 E HN 0.519 nan 8.360 nan 0.000 0.340 160 E N -1.343 118.915 120.200 0.098 0.000 2.447 160 E HA -0.002 4.349 4.350 0.002 0.000 0.244 160 E C -0.239 176.386 176.600 0.041 0.000 1.098 160 E CA 0.212 56.652 56.400 0.067 0.000 1.724 160 E CB 0.284 30.067 29.700 0.138 0.000 3.247 160 E HN 0.288 nan 8.360 nan 0.000 1.055 161 Y N 2.768 123.106 120.300 0.064 0.000 2.781 161 Y HA 0.283 4.835 4.550 0.002 0.000 0.326 161 Y C -1.773 174.171 175.900 0.074 0.000 1.019 161 Y CA -1.621 56.539 58.100 0.101 0.000 1.372 161 Y CB 0.525 39.122 38.460 0.228 0.000 1.260 161 Y HN 0.133 nan 8.280 nan 0.000 0.546 162 P HA -0.350 nan 4.420 nan 0.000 0.212 162 P C 1.390 178.744 177.300 0.091 0.000 1.128 162 P CA 2.378 65.539 63.100 0.101 0.000 0.961 162 P CB 0.164 31.898 31.700 0.058 0.000 0.782 163 D N 0.524 120.966 120.400 0.071 0.000 2.472 163 D HA -0.233 4.408 4.640 0.002 0.000 0.194 163 D C 0.537 176.867 176.300 0.049 0.000 1.023 163 D CA 1.530 55.559 54.000 0.049 0.000 0.869 163 D CB -1.206 39.619 40.800 0.041 0.000 0.997 163 D HN 0.059 nan 8.370 nan 0.000 0.463 164 R N 0.759 121.307 120.500 0.079 0.000 2.538 164 R HA 0.040 4.381 4.340 0.002 0.000 0.273 164 R C 0.358 176.654 176.300 -0.007 0.000 0.967 164 R CA -0.137 55.974 56.100 0.018 0.000 1.101 164 R CB -0.201 30.106 30.300 0.010 0.000 0.908 164 R HN 0.414 nan 8.270 nan 0.000 0.411 165 I N 4.037 124.569 120.570 -0.062 0.000 2.441 165 I HA 0.114 4.285 4.170 0.002 0.000 0.287 165 I C 0.749 176.818 176.117 -0.080 0.000 1.049 165 I CA -0.577 60.687 61.300 -0.061 0.000 1.381 165 I CB 0.889 38.852 38.000 -0.062 0.000 1.409 165 I HN 0.509 nan 8.210 nan 0.000 0.523 166 M N 7.274 126.842 119.600 -0.053 0.000 2.472 166 M HA 0.436 4.918 4.480 0.002 0.000 0.331 166 M C -0.933 175.298 176.300 -0.115 0.000 1.170 166 M CA 0.146 55.421 55.300 -0.042 0.000 1.009 166 M CB 1.259 33.853 32.600 -0.010 0.000 1.672 166 M HN 0.464 nan 8.290 nan 0.000 0.453 167 N N 0.459 119.079 118.700 -0.134 0.000 2.405 167 N HA 0.801 5.542 4.740 0.002 0.000 0.285 167 N C -1.909 173.437 175.510 -0.272 0.000 1.262 167 N CA -0.362 52.546 53.050 -0.236 0.000 0.773 167 N CB 2.385 40.732 38.487 -0.233 0.000 1.490 167 N HN 0.769 nan 8.380 nan 0.000 0.486 168 T N -1.706 112.624 114.554 -0.372 0.000 3.291 168 T HA 0.403 4.754 4.350 0.002 0.000 0.344 168 T C -1.190 173.359 174.700 -0.251 0.000 1.293 168 T CA -0.493 61.423 62.100 -0.307 0.000 1.108 168 T CB 0.036 68.755 68.868 -0.247 0.000 1.231 168 T HN 0.201 nan 8.240 nan 0.000 0.474 169 F N 1.850 121.795 119.950 -0.008 0.000 2.883 169 F HA 0.414 4.942 4.527 0.002 0.000 0.312 169 F C 1.129 176.982 175.800 0.088 0.000 1.246 169 F CA -0.758 57.279 58.000 0.062 0.000 1.238 169 F CB -0.099 38.890 39.000 -0.018 0.000 1.195 169 F HN 0.552 nan 8.300 nan 0.000 0.526 170 S N 0.422 116.289 115.700 0.278 0.000 2.558 170 S HA 0.215 4.686 4.470 0.002 0.000 0.287 170 S C 0.154 174.882 174.600 0.214 0.000 1.321 170 S CA -0.359 58.057 58.200 0.360 0.000 1.048 170 S CB 1.106 64.525 63.200 0.365 0.000 0.844 170 S HN 0.064 nan 8.310 nan 0.000 0.512 171 V N 3.783 123.777 119.914 0.134 0.000 2.378 171 V HA 0.256 4.377 4.120 0.002 0.000 0.288 171 V C -0.052 176.031 176.094 -0.019 0.000 1.016 171 V CA -0.715 61.612 62.300 0.045 0.000 0.840 171 V CB 1.583 33.419 31.823 0.023 0.000 0.994 171 V HN 0.680 nan 8.190 nan 0.000 0.431 172 V N 8.508 128.395 119.914 -0.044 0.000 2.488 172 V HA 0.239 4.360 4.120 0.002 0.000 0.277 172 V C -1.731 174.324 176.094 -0.065 0.000 1.046 172 V CA -1.597 60.648 62.300 -0.091 0.000 0.986 172 V CB 1.655 33.382 31.823 -0.159 0.000 0.989 172 V HN 0.753 nan 8.190 nan 0.000 0.475 173 P HA -0.022 nan 4.420 nan 0.000 0.259 173 P C 0.145 177.436 177.300 -0.016 0.000 1.211 173 P CA 0.403 63.484 63.100 -0.033 0.000 0.810 173 P CB 0.439 32.113 31.700 -0.043 0.000 0.815 174 S N 5.280 121.004 115.700 0.040 0.000 2.715 174 S HA -0.053 4.418 4.470 0.002 0.000 0.318 174 S C -1.110 173.486 174.600 -0.007 0.000 1.242 174 S CA -0.627 57.610 58.200 0.061 0.000 1.044 174 S CB -0.388 62.952 63.200 0.234 0.000 0.760 174 S HN 0.293 nan 8.310 nan 0.000 0.501 175 P HA -0.128 nan 4.420 nan 0.000 0.223 175 P C 1.066 178.320 177.300 -0.077 0.000 1.140 175 P CA 1.052 64.115 63.100 -0.061 0.000 0.783 175 P CB 0.092 31.755 31.700 -0.062 0.000 0.759 176 K N -0.786 119.552 120.400 -0.105 0.000 2.089 176 K HA -0.097 4.224 4.320 0.002 0.000 0.210 176 K C 0.234 176.780 176.600 -0.090 0.000 1.048 176 K CA 1.138 57.328 56.287 -0.162 0.000 0.926 176 K CB -0.518 31.802 32.500 -0.299 0.000 0.714 176 K HN -0.088 nan 8.250 nan 0.000 0.448 177 V N 0.903 120.789 119.914 -0.046 0.000 3.699 177 V HA -0.168 3.953 4.120 0.002 0.000 0.431 177 V C -0.378 175.716 176.094 0.000 0.000 0.673 177 V CA 0.333 62.618 62.300 -0.024 0.000 1.870 177 V CB -1.541 30.263 31.823 -0.031 0.000 2.310 177 V HN 0.439 nan 8.190 nan 0.000 0.488 178 S N 2.747 118.461 115.700 0.023 0.000 2.617 178 S HA 0.702 5.173 4.470 0.002 0.000 0.283 178 S C -0.251 174.375 174.600 0.044 0.000 1.189 178 S CA 0.514 58.739 58.200 0.042 0.000 1.036 178 S CB 1.328 64.563 63.200 0.057 0.000 1.014 178 S HN 1.179 nan 8.310 nan 0.000 0.522 179 D N 1.266 121.701 120.400 0.060 0.000 10.616 179 D HA -0.130 4.511 4.640 0.002 0.000 0.332 179 D C 0.716 177.040 176.300 0.040 0.000 3.007 179 D CA 1.296 55.339 54.000 0.072 0.000 2.638 179 D CB -0.066 40.788 40.800 0.089 0.000 1.132 179 D HN 0.635 nan 8.370 nan 0.000 0.895 180 T N -0.835 113.758 114.554 0.064 0.000 3.155 180 T HA -0.027 4.324 4.350 0.002 0.000 0.264 180 T C 1.320 175.869 174.700 -0.251 0.000 1.160 180 T CA 0.563 62.669 62.100 0.009 0.000 1.075 180 T CB 0.281 69.349 68.868 0.333 0.000 0.921 180 T HN 0.313 nan 8.240 nan 0.000 0.533 181 V N 0.008 119.856 119.914 -0.111 0.000 3.484 181 V HA 0.263 4.384 4.120 0.002 0.000 0.252 181 V C 1.046 177.194 176.094 0.090 0.000 1.282 181 V CA 0.026 62.278 62.300 -0.080 0.000 1.104 181 V CB 0.613 32.443 31.823 0.012 0.000 0.868 181 V HN 0.256 nan 8.190 nan 0.000 0.457 182 V N 2.859 122.836 119.914 0.104 0.000 1.907 182 V HA 0.175 4.296 4.120 0.002 0.000 0.245 182 V C 0.908 177.021 176.094 0.030 0.000 1.731 182 V CA 1.474 63.842 62.300 0.113 0.000 1.661 182 V CB -0.819 31.041 31.823 0.061 0.000 1.567 182 V HN 0.672 nan 8.190 nan 0.000 0.502 183 E N 1.993 122.198 120.200 0.009 0.000 2.189 183 E HA -0.003 4.349 4.350 0.002 0.000 0.281 183 E C -1.793 174.695 176.600 -0.187 0.000 1.067 183 E CA 0.568 56.912 56.400 -0.095 0.000 2.082 183 E CB -0.695 28.930 29.700 -0.125 0.000 2.818 183 E HN 0.406 nan 8.360 nan 0.000 1.108 184 P HA -0.102 nan 4.420 nan 0.000 0.234 184 P C 1.128 178.218 177.300 -0.351 0.000 1.162 184 P CA 0.830 63.536 63.100 -0.657 0.000 0.759 184 P CB -0.332 30.159 31.700 -2.015 0.000 0.813 185 Y N 2.930 123.086 120.300 -0.241 0.000 2.540 185 Y HA -0.175 4.376 4.550 0.002 0.000 0.240 185 Y C 2.607 178.269 175.900 -0.397 0.000 1.003 185 Y CA 1.280 59.258 58.100 -0.204 0.000 1.018 185 Y CB -0.663 37.746 38.460 -0.084 0.000 1.043 185 Y HN -0.061 nan 8.280 nan 0.000 0.471 186 N N 1.152 119.842 118.700 -0.017 0.000 2.242 186 N HA -0.297 4.444 4.740 0.002 0.000 0.193 186 N C 1.568 176.886 175.510 -0.321 0.000 1.000 186 N CA 1.407 54.344 53.050 -0.188 0.000 0.885 186 N CB -1.034 37.365 38.487 -0.147 0.000 0.988 186 N HN 0.438 nan 8.380 nan 0.000 0.444 187 A N -0.028 122.538 122.820 -0.423 0.000 2.178 187 A HA -0.084 4.237 4.320 0.002 0.000 0.218 187 A C 2.123 179.232 177.584 -0.792 0.000 1.157 187 A CA 1.701 53.381 52.037 -0.595 0.000 0.689 187 A CB -0.634 17.896 19.000 -0.782 0.000 0.787 187 A HN 0.443 nan 8.150 nan 0.000 0.465 188 T N -1.581 112.465 114.554 -0.846 0.000 3.092 188 T HA 0.425 4.776 4.350 0.002 0.000 0.258 188 T C 1.147 175.304 174.700 -0.906 0.000 1.031 188 T CA 0.086 61.607 62.100 -0.965 0.000 0.925 188 T CB -0.371 67.769 68.868 -1.212 0.000 1.036 188 T HN 0.347 nan 8.240 nan 0.000 0.544 189 L N -0.377 120.557 121.223 -0.481 0.000 2.453 189 L HA 0.288 4.629 4.340 0.002 0.000 0.190 189 L C 2.056 179.062 176.870 0.227 0.000 1.093 189 L CA 0.199 55.041 54.840 0.003 0.000 0.834 189 L CB -0.176 41.894 42.059 0.018 0.000 1.090 189 L HN 0.038 nan 8.230 nan 0.000 0.489 190 S N 0.300 116.038 115.700 0.064 0.000 2.981 190 S HA -0.005 4.466 4.470 0.002 0.000 0.235 190 S C 1.194 175.828 174.600 0.057 0.000 0.983 190 S CA 0.167 58.448 58.200 0.136 0.000 1.051 190 S CB -0.225 63.059 63.200 0.140 0.000 0.814 190 S HN 0.120 nan 8.310 nan 0.000 0.518 191 V N 1.398 121.359 119.914 0.079 0.000 3.578 191 V HA 0.135 4.256 4.120 0.002 0.000 0.290 191 V C 1.153 177.352 176.094 0.175 0.000 1.376 191 V CA 0.520 62.816 62.300 -0.005 0.000 1.083 191 V CB -0.365 31.343 31.823 -0.192 0.000 0.911 191 V HN 0.788 nan 8.190 nan 0.000 0.433 192 H N -2.439 116.674 119.070 0.071 0.000 2.872 192 H HA 0.032 4.589 4.556 0.002 0.000 0.193 192 H C 1.173 176.587 175.328 0.142 0.000 1.020 192 H CA 0.093 56.210 56.048 0.114 0.000 0.884 192 H CB -0.334 29.520 29.762 0.154 0.000 0.896 192 H HN 0.318 nan 8.280 nan 0.000 0.606 193 Q N 2.334 122.215 119.800 0.135 0.000 2.294 193 Q HA 0.140 4.481 4.340 0.002 0.000 0.207 193 Q C 0.538 176.670 176.000 0.220 0.000 0.887 193 Q CA 0.786 56.629 55.803 0.068 0.000 0.987 193 Q CB -0.440 28.417 28.738 0.199 0.000 1.101 193 Q HN 0.755 nan 8.270 nan 0.000 0.447 194 L N -3.145 118.179 121.223 0.169 0.000 4.496 194 L HA 0.146 4.487 4.340 0.002 0.000 0.451 194 L C -0.021 176.903 176.870 0.090 0.000 1.083 194 L CA 0.013 54.947 54.840 0.156 0.000 1.633 194 L CB -0.112 42.188 42.059 0.401 0.000 1.550 194 L HN -0.014 nan 8.230 nan 0.000 0.593 195 V N -3.998 115.969 119.914 0.089 0.000 3.432 195 V HA 0.536 4.658 4.120 0.002 0.000 0.290 195 V C -0.037 176.100 176.094 0.072 0.000 1.591 195 V CA 0.318 62.665 62.300 0.079 0.000 1.069 195 V CB 0.690 32.577 31.823 0.106 0.000 0.892 195 V HN 0.272 nan 8.190 nan 0.000 0.436 196 E N 1.059 121.286 120.200 0.045 0.000 2.359 196 E HA 0.447 4.798 4.350 0.002 0.000 0.266 196 E C -0.269 176.317 176.600 -0.024 0.000 0.920 196 E CA -0.976 55.437 56.400 0.021 0.000 0.788 196 E CB 1.299 30.999 29.700 0.001 0.000 1.279 196 E HN 0.236 nan 8.360 nan 0.000 0.438 197 N N 0.802 119.492 118.700 -0.017 0.000 2.034 197 N HA -0.131 4.611 4.740 0.002 0.000 0.293 197 N C -0.532 174.934 175.510 -0.074 0.000 1.336 197 N CA 1.441 54.473 53.050 -0.030 0.000 0.819 197 N CB 0.034 38.516 38.487 -0.008 0.000 1.071 197 N HN 0.498 nan 8.380 nan 0.000 0.495 198 T N 0.962 115.455 114.554 -0.102 0.000 5.377 198 T HA -0.006 4.345 4.350 0.002 0.000 0.333 198 T C 0.091 174.657 174.700 -0.224 0.000 0.912 198 T CA -0.306 61.691 62.100 -0.171 0.000 0.401 198 T CB -0.603 68.160 68.868 -0.176 0.000 0.499 198 T HN 0.428 nan 8.240 nan 0.000 0.234 199 D N 1.545 121.849 120.400 -0.159 0.000 2.315 199 D HA -0.110 4.531 4.640 0.002 0.000 0.198 199 D C 0.731 176.891 176.300 -0.234 0.000 1.010 199 D CA 1.414 55.322 54.000 -0.153 0.000 0.911 199 D CB 0.293 41.035 40.800 -0.096 0.000 0.897 199 D HN 0.733 nan 8.370 nan 0.000 0.455 200 E N -1.157 118.864 120.200 -0.299 0.000 2.388 200 E HA 0.264 4.616 4.350 0.002 0.000 0.289 200 E C -1.691 174.594 176.600 -0.526 0.000 0.944 200 E CA -0.270 55.864 56.400 -0.443 0.000 0.792 200 E CB 2.014 31.567 29.700 -0.246 0.000 1.239 200 E HN -0.075 nan 8.360 nan 0.000 0.412 201 T N 3.461 117.563 114.554 -0.753 0.000 3.293 201 T HA 0.387 4.738 4.350 0.002 0.000 0.320 201 T C -1.263 173.119 174.700 -0.530 0.000 0.995 201 T CA -0.424 61.309 62.100 -0.612 0.000 1.041 201 T CB 0.010 68.616 68.868 -0.437 0.000 1.058 201 T HN 0.311 nan 8.240 nan 0.000 0.453 202 Y N 2.401 122.679 120.300 -0.036 0.000 2.335 202 Y HA 0.501 5.052 4.550 0.002 0.000 0.348 202 Y C 1.300 177.317 175.900 0.195 0.000 1.280 202 Y CA -0.305 57.921 58.100 0.210 0.000 1.504 202 Y CB 0.513 39.171 38.460 0.329 0.000 1.366 202 Y HN 0.906 nan 8.280 nan 0.000 0.621 203 C N 1.535 121.055 119.300 0.367 0.000 2.752 203 C HA 0.772 5.233 4.460 0.002 0.000 0.360 203 C C -0.935 174.143 174.990 0.147 0.000 1.081 203 C CA -1.200 57.960 59.018 0.236 0.000 1.272 203 C CB -0.815 27.044 27.740 0.198 0.000 1.754 203 C HN 0.719 nan 8.230 nan 0.000 0.483 204 I N 2.694 123.325 120.570 0.102 0.000 2.577 204 I HA 0.519 4.690 4.170 0.002 0.000 0.305 204 I C -0.451 175.663 176.117 -0.004 0.000 0.986 204 I CA 0.241 61.566 61.300 0.041 0.000 1.189 204 I CB 1.681 39.695 38.000 0.024 0.000 1.355 204 I HN 0.806 nan 8.210 nan 0.000 0.476 205 D N 3.038 123.428 120.400 -0.016 0.000 2.420 205 D HA 0.257 4.898 4.640 0.002 0.000 0.255 205 D C 0.478 176.785 176.300 0.013 0.000 1.185 205 D CA -0.419 53.566 54.000 -0.025 0.000 0.904 205 D CB 0.622 41.394 40.800 -0.047 0.000 1.102 205 D HN 0.406 nan 8.370 nan 0.000 0.534 206 N N 2.082 120.794 118.700 0.021 0.000 2.182 206 N HA -0.285 4.456 4.740 0.002 0.000 0.192 206 N C 1.312 176.947 175.510 0.209 0.000 1.007 206 N CA 1.442 54.520 53.050 0.048 0.000 0.873 206 N CB 0.071 38.589 38.487 0.052 0.000 0.998 206 N HN 0.554 nan 8.380 nan 0.000 0.436 207 E N 0.894 121.212 120.200 0.196 0.000 2.026 207 E HA -0.212 4.139 4.350 0.002 0.000 0.206 207 E C 1.881 178.601 176.600 0.200 0.000 1.028 207 E CA 1.854 58.373 56.400 0.198 0.000 0.845 207 E CB -0.652 29.077 29.700 0.049 0.000 0.772 207 E HN 0.335 nan 8.360 nan 0.000 0.462 208 A N 0.441 123.317 122.820 0.094 0.000 2.009 208 A HA -0.222 4.100 4.320 0.002 0.000 0.222 208 A C 2.388 180.022 177.584 0.083 0.000 1.175 208 A CA 1.903 53.980 52.037 0.068 0.000 0.651 208 A CB -0.873 18.140 19.000 0.021 0.000 0.815 208 A HN 0.397 nan 8.150 nan 0.000 0.459 209 L N -2.647 118.621 121.223 0.074 0.000 2.044 209 L HA -0.162 4.179 4.340 0.002 0.000 0.205 209 L C 2.572 179.471 176.870 0.048 0.000 1.075 209 L CA 1.363 56.213 54.840 0.017 0.000 0.747 209 L CB -0.833 41.184 42.059 -0.070 0.000 0.903 209 L HN 0.466 nan 8.230 nan 0.000 0.435 210 Y N 0.990 121.295 120.300 0.009 0.000 2.036 210 Y HA -0.322 4.229 4.550 0.002 0.000 0.273 210 Y C 2.478 178.427 175.900 0.081 0.000 1.135 210 Y CA 1.600 59.705 58.100 0.009 0.000 1.106 210 Y CB -0.735 37.700 38.460 -0.042 0.000 0.976 210 Y HN 0.197 nan 8.280 nan 0.000 0.483 211 D N 0.165 120.752 120.400 0.312 0.000 2.286 211 D HA -0.247 4.394 4.640 0.002 0.000 0.195 211 D C 1.962 178.387 176.300 0.207 0.000 1.012 211 D CA 1.790 55.956 54.000 0.276 0.000 0.901 211 D CB -0.482 40.422 40.800 0.173 0.000 0.903 211 D HN 0.391 nan 8.370 nan 0.000 0.451 212 I N 0.055 120.713 120.570 0.145 0.000 2.277 212 I HA -0.174 3.997 4.170 0.002 0.000 0.243 212 I C 1.445 177.626 176.117 0.107 0.000 1.094 212 I CA 0.626 61.982 61.300 0.094 0.000 1.393 212 I CB -0.103 37.936 38.000 0.065 0.000 1.078 212 I HN 0.082 nan 8.210 nan 0.000 0.417 213 C N 0.481 119.858 119.300 0.128 0.000 2.511 213 C HA 0.025 4.486 4.460 0.002 0.000 0.300 213 C C 1.512 176.639 174.990 0.228 0.000 1.393 213 C CA -0.109 58.983 59.018 0.124 0.000 1.637 213 C CB -2.193 25.595 27.740 0.079 0.000 1.637 213 C HN 0.550 nan 8.230 nan 0.000 0.595 214 F N 0.618 120.589 119.950 0.035 0.000 1.855 214 F HA 0.289 4.817 4.527 0.002 0.000 0.228 214 F C 1.741 177.550 175.800 0.015 0.000 1.236 214 F CA 0.035 58.054 58.000 0.032 0.000 1.308 214 F CB -0.337 38.695 39.000 0.054 0.000 1.877 214 F HN -0.332 nan 8.300 nan 0.000 0.272 215 R N 1.055 121.498 120.500 -0.095 0.000 2.303 215 R HA 0.006 4.347 4.340 0.002 0.000 0.225 215 R C 1.076 177.286 176.300 -0.149 0.000 1.114 215 R CA 1.584 57.541 56.100 -0.238 0.000 1.007 215 R CB -1.362 28.907 30.300 -0.051 0.000 0.861 215 R HN 0.720 nan 8.270 nan 0.000 0.471 216 T N -3.510 110.997 114.554 -0.078 0.000 3.384 216 T HA 0.145 4.496 4.350 0.002 0.000 0.151 216 T C 0.665 175.333 174.700 -0.054 0.000 0.896 216 T CA -0.501 61.554 62.100 -0.075 0.000 0.896 216 T CB -0.536 68.301 68.868 -0.052 0.000 1.319 216 T HN 0.023 nan 8.240 nan 0.000 0.293 217 L N 3.875 125.090 121.223 -0.014 0.000 2.489 217 L HA 0.284 4.625 4.340 0.002 0.000 0.285 217 L C 0.941 177.821 176.870 0.017 0.000 1.259 217 L CA -0.367 54.476 54.840 0.005 0.000 0.828 217 L CB 0.180 42.259 42.059 0.033 0.000 1.094 217 L HN 0.690 nan 8.230 nan 0.000 0.524 218 K N 2.663 123.075 120.400 0.019 0.000 2.829 218 K HA 0.406 4.727 4.320 0.002 0.000 0.302 218 K C -0.801 175.839 176.600 0.067 0.000 1.028 218 K CA -0.402 55.905 56.287 0.033 0.000 1.054 218 K CB -0.104 32.408 32.500 0.021 0.000 1.279 218 K HN 0.735 nan 8.250 nan 0.000 0.485 219 L N 0.311 121.574 121.223 0.068 0.000 1.353 219 L HA -0.144 4.197 4.340 0.002 0.000 0.600 219 L C 0.696 177.631 176.870 0.109 0.000 1.000 219 L CA 0.224 55.108 54.840 0.072 0.000 1.269 219 L CB -1.188 40.909 42.059 0.064 0.000 2.126 219 L HN 1.036 nan 8.230 nan 0.000 1.071 220 T N -2.650 111.953 114.554 0.082 0.000 3.077 220 T HA 0.032 4.383 4.350 0.002 0.000 0.269 220 T C 0.638 175.376 174.700 0.065 0.000 1.146 220 T CA 1.475 63.629 62.100 0.090 0.000 1.091 220 T CB -0.029 68.875 68.868 0.060 0.000 0.892 220 T HN 0.623 nan 8.240 nan 0.000 0.533 221 T N 2.219 116.805 114.554 0.052 0.000 3.128 221 T HA 0.400 4.751 4.350 0.002 0.000 0.363 221 T C -3.273 171.440 174.700 0.022 0.000 1.610 221 T CA -1.176 60.941 62.100 0.028 0.000 1.126 221 T CB 2.629 71.507 68.868 0.016 0.000 1.416 221 T HN -0.086 nan 8.240 nan 0.000 0.480 222 P HA 0.312 nan 4.420 nan 0.000 0.285 222 P C -0.217 177.052 177.300 -0.052 0.000 1.448 222 P CA -0.257 62.827 63.100 -0.028 0.000 0.953 222 P CB 0.835 32.496 31.700 -0.064 0.000 1.175 223 T N 1.487 116.021 114.554 -0.033 0.000 2.900 223 T HA 0.135 4.486 4.350 0.002 0.000 0.307 223 T C 1.651 176.322 174.700 -0.048 0.000 1.065 223 T CA 0.262 62.343 62.100 -0.031 0.000 1.105 223 T CB -0.060 68.798 68.868 -0.018 0.000 0.979 223 T HN 0.393 nan 8.240 nan 0.000 0.544 224 Y N 0.969 121.242 120.300 -0.045 0.000 2.556 224 Y HA 0.109 4.660 4.550 0.002 0.000 0.290 224 Y C 2.353 178.238 175.900 -0.025 0.000 1.149 224 Y CA 0.945 59.014 58.100 -0.050 0.000 1.329 224 Y CB -1.053 37.387 38.460 -0.033 0.000 0.975 224 Y HN 0.914 nan 8.280 nan 0.000 0.561 225 G N -1.138 107.652 108.800 -0.015 0.000 3.210 225 G HA2 0.237 4.198 3.960 0.002 0.000 0.220 225 G HA3 0.237 4.198 3.960 0.002 0.000 0.220 225 G C 0.521 175.414 174.900 -0.012 0.000 1.200 225 G CA 0.802 45.901 45.100 -0.002 0.000 0.834 225 G HN 0.574 nan 8.290 nan 0.000 0.524 226 D N -0.604 119.784 120.400 -0.020 0.000 3.118 226 D HA -0.014 4.627 4.640 0.002 0.000 0.222 226 D C 1.538 177.828 176.300 -0.017 0.000 1.470 226 D CA -0.381 53.607 54.000 -0.021 0.000 1.347 226 D CB -0.293 40.488 40.800 -0.031 0.000 1.221 226 D HN 0.132 nan 8.370 nan 0.000 0.326 227 L N 1.664 122.843 121.223 -0.073 0.000 3.163 227 L HA 0.131 4.472 4.340 0.002 0.000 0.261 227 L C 0.650 177.464 176.870 -0.092 0.000 1.313 227 L CA 0.802 55.569 54.840 -0.122 0.000 1.111 227 L CB -0.795 41.102 42.059 -0.270 0.000 1.511 227 L HN 0.090 nan 8.230 nan 0.000 0.419 228 N N -3.019 115.660 118.700 -0.035 0.000 1.921 228 N HA -0.136 4.605 4.740 0.002 0.000 0.237 228 N C 1.338 176.842 175.510 -0.009 0.000 1.352 228 N CA -0.051 52.980 53.050 -0.031 0.000 0.805 228 N CB 0.032 38.509 38.487 -0.016 0.000 1.159 228 N HN 0.414 nan 8.380 nan 0.000 0.473 229 H N 1.811 120.835 119.070 -0.077 0.000 2.254 229 H HA -0.074 4.483 4.556 0.002 0.000 0.294 229 H C 1.865 177.108 175.328 -0.142 0.000 1.071 229 H CA 2.360 58.357 56.048 -0.086 0.000 1.228 229 H CB -0.292 29.429 29.762 -0.068 0.000 1.358 229 H HN 0.060 nan 8.280 nan 0.000 0.495 230 L N -0.129 121.006 121.223 -0.147 0.000 2.051 230 L HA -0.221 4.121 4.340 0.002 0.000 0.214 230 L C 2.832 179.523 176.870 -0.298 0.000 1.076 230 L CA 1.466 56.139 54.840 -0.279 0.000 0.758 230 L CB -1.223 40.761 42.059 -0.125 0.000 0.890 230 L HN 0.212 nan 8.230 nan 0.000 0.433 231 V N -1.360 118.434 119.914 -0.201 0.000 2.439 231 V HA -0.334 3.787 4.120 0.002 0.000 0.253 231 V C 2.394 178.313 176.094 -0.291 0.000 1.074 231 V CA 2.135 64.310 62.300 -0.208 0.000 1.076 231 V CB -0.712 31.023 31.823 -0.148 0.000 0.664 231 V HN 0.484 nan 8.190 nan 0.000 0.461 232 S N -0.660 114.872 115.700 -0.279 0.000 2.468 232 S HA 0.229 4.700 4.470 0.002 0.000 0.226 232 S C 1.919 176.354 174.600 -0.275 0.000 1.051 232 S CA 0.662 58.723 58.200 -0.231 0.000 0.943 232 S CB 0.018 63.159 63.200 -0.098 0.000 0.810 232 S HN 0.591 nan 8.310 nan 0.000 0.509 233 A N 1.067 123.604 122.820 -0.473 0.000 2.255 233 A HA 0.119 4.440 4.320 0.002 0.000 0.206 233 A C 1.606 178.760 177.584 -0.717 0.000 1.193 233 A CA 0.929 52.608 52.037 -0.596 0.000 0.794 233 A CB -0.563 17.935 19.000 -0.837 0.000 0.794 233 A HN 0.409 nan 8.150 nan 0.000 0.481 234 T N -1.451 112.812 114.554 -0.485 0.000 3.056 234 T HA 0.141 4.492 4.350 0.002 0.000 0.243 234 T C 1.929 176.485 174.700 -0.240 0.000 0.995 234 T CA 0.445 62.355 62.100 -0.316 0.000 1.091 234 T CB -0.109 68.608 68.868 -0.251 0.000 0.990 234 T HN 0.346 nan 8.240 nan 0.000 0.464 235 M N 1.922 121.301 119.600 -0.369 0.000 2.064 235 M HA -0.091 4.391 4.480 0.002 0.000 0.260 235 M C 2.817 179.033 176.300 -0.141 0.000 1.073 235 M CA 1.769 56.749 55.300 -0.534 0.000 1.124 235 M CB -0.546 31.302 32.600 -1.254 0.000 1.326 235 M HN 0.384 nan 8.290 nan 0.000 0.410 236 S N 0.348 116.125 115.700 0.128 0.000 2.380 236 S HA -0.156 4.316 4.470 0.002 0.000 0.229 236 S C 1.837 176.423 174.600 -0.024 0.000 1.043 236 S CA 1.541 59.792 58.200 0.086 0.000 1.038 236 S CB -1.615 61.533 63.200 -0.086 0.000 0.872 236 S HN 0.599 nan 8.310 nan 0.000 0.456 237 G N -0.322 108.469 108.800 -0.014 0.000 2.916 237 G HA2 0.292 4.253 3.960 0.002 0.000 0.205 237 G HA3 0.292 4.253 3.960 0.002 0.000 0.205 237 G C 0.781 175.692 174.900 0.019 0.000 1.163 237 G CA 0.688 45.828 45.100 0.066 0.000 0.821 237 G HN 0.612 nan 8.290 nan 0.000 0.515 238 V N -1.360 118.533 119.914 -0.034 0.000 3.213 238 V HA 0.027 4.148 4.120 0.002 0.000 0.260 238 V C 1.899 177.980 176.094 -0.021 0.000 1.663 238 V CA 0.899 63.158 62.300 -0.068 0.000 1.026 238 V CB 0.107 31.794 31.823 -0.227 0.000 0.874 238 V HN 0.251 nan 8.190 nan 0.000 0.410 239 T N 1.153 115.714 114.554 0.011 0.000 5.220 239 T HA -0.073 4.278 4.350 0.002 0.000 0.259 239 T C 2.036 176.692 174.700 -0.073 0.000 0.811 239 T CA 1.484 63.616 62.100 0.054 0.000 1.845 239 T CB -0.812 68.160 68.868 0.173 0.000 1.646 239 T HN 0.535 nan 8.240 nan 0.000 0.298 240 T N 0.268 114.689 114.554 -0.223 0.000 2.924 240 T HA -0.233 4.118 4.350 0.002 0.000 0.256 240 T C 1.331 175.748 174.700 -0.471 0.000 1.033 240 T CA 1.141 62.962 62.100 -0.465 0.000 1.165 240 T CB -1.956 66.464 68.868 -0.747 0.000 0.814 240 T HN 0.519 nan 8.240 nan 0.000 0.509 241 C N 0.500 119.700 119.300 -0.166 0.000 2.560 241 C HA 0.562 5.023 4.460 0.002 0.000 0.334 241 C C 1.580 176.641 174.990 0.118 0.000 1.404 241 C CA -0.336 58.780 59.018 0.164 0.000 2.410 241 C CB 0.231 28.073 27.740 0.169 0.000 2.268 241 C HN 0.728 nan 8.230 nan 0.000 0.673 242 L N -0.083 121.229 121.223 0.148 0.000 4.269 242 L HA -0.261 4.080 4.340 0.002 0.000 0.431 242 L C 1.159 178.081 176.870 0.087 0.000 1.139 242 L CA 1.572 56.468 54.840 0.092 0.000 0.982 242 L CB -0.652 41.443 42.059 0.060 0.000 1.915 242 L HN 0.863 nan 8.230 nan 0.000 1.015 243 R N -0.591 119.990 120.500 0.135 0.000 3.901 243 R HA 0.376 4.717 4.340 0.002 0.000 0.145 243 R C 0.516 176.950 176.300 0.223 0.000 1.166 243 R CA 0.973 57.134 56.100 0.102 0.000 1.031 243 R CB -0.560 29.726 30.300 -0.023 0.000 1.380 243 R HN 0.420 nan 8.270 nan 0.000 0.464 244 F N 2.162 122.113 119.950 0.002 0.000 2.384 244 F HA 0.433 4.961 4.527 0.002 0.000 0.338 244 F C -1.487 174.325 175.800 0.021 0.000 1.103 244 F CA -2.372 55.636 58.000 0.013 0.000 1.157 244 F CB 0.319 39.330 39.000 0.019 0.000 1.167 244 F HN -0.063 nan 8.300 nan 0.000 0.529 245 P HA -0.374 nan 4.420 nan 0.000 0.255 245 P C 1.205 178.448 177.300 -0.094 0.000 0.764 245 P CA 2.803 65.871 63.100 -0.053 0.000 1.053 245 P CB -0.833 30.818 31.700 -0.082 0.000 0.811 246 G N -2.130 106.542 108.800 -0.214 0.000 2.568 246 G HA2 -0.308 3.653 3.960 0.002 0.000 0.334 246 G HA3 -0.308 3.653 3.960 0.002 0.000 0.334 246 G C -0.394 174.467 174.900 -0.065 0.000 1.348 246 G CA 0.707 45.719 45.100 -0.147 0.000 0.949 246 G HN 0.553 nan 8.290 nan 0.000 0.532 247 Q N 1.037 120.816 119.800 -0.034 0.000 2.307 247 Q HA 0.640 4.981 4.340 0.002 0.000 0.259 247 Q C 1.411 177.402 176.000 -0.015 0.000 0.998 247 Q CA 0.460 56.249 55.803 -0.023 0.000 0.923 247 Q CB 0.405 29.132 28.738 -0.018 0.000 1.196 247 Q HN 0.716 nan 8.270 nan 0.000 0.416 248 L N 0.183 121.394 121.223 -0.021 0.000 6.519 248 L HA -0.456 3.885 4.340 0.002 0.000 0.053 248 L C 0.706 177.570 176.870 -0.010 0.000 1.992 248 L CA 1.564 56.392 54.840 -0.019 0.000 1.661 248 L CB -1.165 40.883 42.059 -0.018 0.000 2.744 248 L HN 0.894 nan 8.230 nan 0.000 1.041 249 N N 0.887 119.585 118.700 -0.002 0.000 3.506 249 N HA 0.807 5.548 4.740 0.002 0.000 0.331 249 N C -1.278 174.244 175.510 0.020 0.000 1.631 249 N CA 0.096 53.153 53.050 0.012 0.000 0.786 249 N CB 2.332 40.819 38.487 0.001 0.000 2.023 249 N HN 1.294 nan 8.380 nan 0.000 0.621 250 A N -0.573 122.263 122.820 0.026 0.000 2.550 250 A HA 0.423 4.744 4.320 0.002 0.000 0.295 250 A C -1.897 175.704 177.584 0.027 0.000 1.001 250 A CA -0.275 51.778 52.037 0.026 0.000 0.660 250 A CB 0.446 19.469 19.000 0.037 0.000 1.308 250 A HN 0.986 nan 8.150 nan 0.000 0.426 251 D N -0.505 119.907 120.400 0.020 0.000 2.784 251 D HA 0.490 5.131 4.640 0.002 0.000 0.256 251 D C -0.157 176.157 176.300 0.022 0.000 1.129 251 D CA -0.361 53.649 54.000 0.015 0.000 1.102 251 D CB 1.112 41.914 40.800 0.003 0.000 1.330 251 D HN 0.920 nan 8.370 nan 0.000 0.626 252 L N -0.389 120.841 121.223 0.012 0.000 2.928 252 L HA 0.378 4.719 4.340 0.002 0.000 0.246 252 L C 1.226 178.102 176.870 0.009 0.000 1.239 252 L CA -0.064 54.788 54.840 0.020 0.000 1.035 252 L CB -0.322 41.742 42.059 0.008 0.000 1.360 252 L HN 0.378 nan 8.230 nan 0.000 0.529 253 R N -1.317 119.188 120.500 0.008 0.000 2.773 253 R HA 0.094 4.435 4.340 0.002 0.000 0.196 253 R C 1.419 177.723 176.300 0.007 0.000 0.938 253 R CA -0.113 55.988 56.100 0.001 0.000 1.265 253 R CB 0.214 30.505 30.300 -0.016 0.000 1.668 253 R HN 0.114 nan 8.270 nan 0.000 0.583 254 K N 1.498 121.902 120.400 0.007 0.000 2.360 254 K HA -0.078 4.243 4.320 0.002 0.000 0.201 254 K C 1.902 178.511 176.600 0.015 0.000 1.046 254 K CA 0.586 56.876 56.287 0.005 0.000 0.940 254 K CB -0.049 32.452 32.500 0.001 0.000 0.748 254 K HN 0.210 nan 8.250 nan 0.000 0.465 255 L N 0.320 121.560 121.223 0.029 0.000 1.976 255 L HA -0.173 4.168 4.340 0.002 0.000 0.209 255 L C 2.128 179.045 176.870 0.079 0.000 1.071 255 L CA 1.431 56.300 54.840 0.048 0.000 0.746 255 L CB -0.443 41.660 42.059 0.072 0.000 0.890 255 L HN 0.108 nan 8.230 nan 0.000 0.432 256 A N -1.122 121.745 122.820 0.078 0.000 2.234 256 A HA -0.114 4.207 4.320 0.002 0.000 0.216 256 A C 1.783 179.395 177.584 0.046 0.000 1.167 256 A CA 1.601 53.684 52.037 0.076 0.000 0.698 256 A CB -0.570 18.438 19.000 0.013 0.000 0.779 256 A HN 0.410 nan 8.150 nan 0.000 0.475 257 V N -0.712 119.220 119.914 0.031 0.000 3.621 257 V HA 0.029 4.150 4.120 0.002 0.000 0.263 257 V C 1.831 177.931 176.094 0.009 0.000 1.272 257 V CA 1.090 63.394 62.300 0.008 0.000 1.080 257 V CB -0.491 31.328 31.823 -0.006 0.000 0.816 257 V HN 0.776 nan 8.190 nan 0.000 0.451 258 N N -0.157 118.559 118.700 0.026 0.000 2.282 258 N HA 0.028 4.769 4.740 0.002 0.000 0.185 258 N C 1.259 176.801 175.510 0.052 0.000 1.099 258 N CA 0.343 53.403 53.050 0.018 0.000 0.878 258 N CB 0.459 38.947 38.487 0.002 0.000 0.993 258 N HN 0.268 nan 8.380 nan 0.000 0.481 259 M N 1.004 120.673 119.600 0.114 0.000 2.313 259 M HA 0.273 4.754 4.480 0.002 0.000 0.273 259 M C -0.209 176.311 176.300 0.367 0.000 1.049 259 M CA 0.166 55.604 55.300 0.229 0.000 1.004 259 M CB 1.038 33.737 32.600 0.165 0.000 1.461 259 M HN -0.165 nan 8.290 nan 0.000 0.514 260 V N 1.639 121.670 119.914 0.196 0.000 2.313 260 V HA 0.205 4.326 4.120 0.002 0.000 0.262 260 V C -1.740 174.381 176.094 0.046 0.000 1.011 260 V CA -0.719 61.655 62.300 0.123 0.000 0.858 260 V CB 1.050 32.888 31.823 0.026 0.000 1.104 260 V HN 0.086 nan 8.190 nan 0.000 0.456 261 P HA -0.062 nan 4.420 nan 0.000 0.217 261 P C -0.058 176.932 177.300 -0.516 0.000 1.148 261 P CA 1.527 64.527 63.100 -0.167 0.000 0.828 261 P CB 0.129 31.885 31.700 0.093 0.000 0.783 262 F N -3.142 116.791 119.950 -0.028 0.000 2.620 262 F HA 0.354 4.882 4.527 0.002 0.000 0.320 262 F C -1.448 174.278 175.800 -0.124 0.000 1.069 262 F CA -2.470 55.491 58.000 -0.065 0.000 0.953 262 F CB 0.224 39.197 39.000 -0.044 0.000 1.322 262 F HN -0.329 nan 8.300 nan 0.000 0.479 263 P HA -0.201 nan 4.420 nan 0.000 0.210 263 P C 0.882 178.171 177.300 -0.017 0.000 1.185 263 P CA 1.636 64.754 63.100 0.030 0.000 0.924 263 P CB 0.174 31.907 31.700 0.054 0.000 0.786 264 R N 0.899 121.391 120.500 -0.013 0.000 2.514 264 R HA 0.050 4.391 4.340 0.002 0.000 0.216 264 R C 1.385 177.614 176.300 -0.119 0.000 1.295 264 R CA -0.060 56.023 56.100 -0.028 0.000 1.246 264 R CB -1.756 28.538 30.300 -0.010 0.000 1.057 264 R HN 0.414 nan 8.270 nan 0.000 0.490 265 L N -1.522 119.597 121.223 -0.173 0.000 5.659 265 L HA -0.322 4.019 4.340 0.002 0.000 0.053 265 L C -0.248 176.294 176.870 -0.546 0.000 1.824 265 L CA 1.381 56.054 54.840 -0.278 0.000 1.933 265 L CB -0.792 41.116 42.059 -0.253 0.000 2.429 265 L HN 0.211 nan 8.230 nan 0.000 0.883 266 H N -2.034 117.046 119.070 0.018 0.000 3.121 266 H HA 0.489 5.046 4.556 0.002 0.000 0.337 266 H C -1.376 173.966 175.328 0.024 0.000 1.198 266 H CA -0.872 55.332 56.048 0.259 0.000 1.274 266 H CB 0.790 30.677 29.762 0.207 0.000 1.954 266 H HN 0.421 nan 8.280 nan 0.000 0.531 267 F N 1.868 122.011 119.950 0.322 0.000 2.427 267 F HA 0.211 4.739 4.527 0.002 0.000 0.352 267 F C 0.587 176.453 175.800 0.110 0.000 1.100 267 F CA -0.340 57.691 58.000 0.053 0.000 1.191 267 F CB 0.451 39.520 39.000 0.115 0.000 1.128 267 F HN 0.226 nan 8.300 nan 0.000 0.533 268 F N 2.934 122.992 119.950 0.179 0.000 2.429 268 F HA 0.243 4.771 4.527 0.002 0.000 0.348 268 F C 0.494 176.438 175.800 0.239 0.000 1.109 268 F CA -1.061 57.067 58.000 0.212 0.000 1.232 268 F CB 0.472 39.573 39.000 0.167 0.000 1.157 268 F HN 0.303 nan 8.300 nan 0.000 0.564 269 M N 5.783 125.630 119.600 0.411 0.000 2.901 269 M HA 0.233 4.714 4.480 0.002 0.000 0.294 269 M C -2.283 174.097 176.300 0.132 0.000 1.255 269 M CA -1.767 53.645 55.300 0.187 0.000 1.274 269 M CB 0.194 32.822 32.600 0.047 0.000 1.173 269 M HN 0.231 nan 8.290 nan 0.000 0.525 270 P HA 0.140 nan 4.420 nan 0.000 0.271 270 P C 0.122 177.465 177.300 0.072 0.000 1.233 270 P CA 0.288 63.498 63.100 0.183 0.000 0.795 270 P CB 0.700 32.509 31.700 0.182 0.000 0.936 271 G N 0.130 109.007 108.800 0.128 0.000 2.312 271 G HA2 0.200 4.161 3.960 0.002 0.000 0.279 271 G HA3 0.200 4.161 3.960 0.002 0.000 0.279 271 G C -0.724 174.304 174.900 0.215 0.000 2.698 271 G CA -0.632 44.537 45.100 0.115 0.000 0.764 271 G HN 0.394 nan 8.290 nan 0.000 0.465 272 F N 1.951 121.905 119.950 0.007 0.000 2.234 272 F HA 0.350 4.878 4.527 0.002 0.000 0.265 272 F C 1.605 177.412 175.800 0.011 0.000 1.172 272 F CA 1.919 59.912 58.000 -0.012 0.000 1.286 272 F CB 0.815 39.800 39.000 -0.026 0.000 1.567 272 F HN 0.612 nan 8.300 nan 0.000 0.483 273 A N -0.904 121.817 122.820 -0.164 0.000 1.649 273 A HA 0.218 4.539 4.320 0.002 0.000 0.176 273 A C -2.173 175.390 177.584 -0.036 0.000 1.524 273 A CA 0.172 52.149 52.037 -0.099 0.000 1.448 273 A CB -0.915 17.968 19.000 -0.195 0.000 1.334 273 A HN 0.410 nan 8.150 nan 0.000 0.693 274 P HA 0.133 nan 4.420 nan 0.000 0.238 274 P C 0.257 177.679 177.300 0.204 0.000 1.679 274 P CA 0.509 63.612 63.100 0.004 0.000 1.080 274 P CB -0.273 31.365 31.700 -0.103 0.000 1.961 275 L N -0.223 121.134 121.223 0.223 0.000 2.221 275 L HA -0.029 4.312 4.340 0.002 0.000 0.202 275 L C 1.699 178.656 176.870 0.145 0.000 1.074 275 L CA 0.723 55.699 54.840 0.226 0.000 0.795 275 L CB -1.419 40.747 42.059 0.179 0.000 0.960 275 L HN 0.159 nan 8.230 nan 0.000 0.458 276 T N -0.368 114.248 114.554 0.104 0.000 13.815 276 T HA -0.327 4.024 4.350 0.002 0.000 0.419 276 T C 0.439 175.151 174.700 0.019 0.000 1.441 276 T CA 1.358 63.492 62.100 0.057 0.000 2.340 276 T CB -0.962 67.999 68.868 0.154 0.000 2.774 276 T HN 0.458 nan 8.240 nan 0.000 0.428 277 S N -0.926 114.802 115.700 0.047 0.000 2.684 277 S HA 0.411 4.883 4.470 0.002 0.000 0.268 277 S C -0.341 174.283 174.600 0.040 0.000 0.982 277 S CA -0.712 57.507 58.200 0.030 0.000 0.949 277 S CB 0.913 64.115 63.200 0.004 0.000 1.213 277 S HN 0.658 nan 8.310 nan 0.000 0.468 278 R N 1.186 121.703 120.500 0.028 0.000 1.389 278 R HA 0.576 4.917 4.340 0.002 0.000 0.059 278 R C 1.362 177.683 176.300 0.035 0.000 0.439 278 R CA 1.407 57.524 56.100 0.029 0.000 2.089 278 R CB -1.145 29.166 30.300 0.018 0.000 0.466 278 R HN 1.563 nan 8.270 nan 0.000 0.773 279 G N -1.048 107.769 108.800 0.029 0.000 2.916 279 G HA2 -0.253 3.708 3.960 0.002 0.000 0.533 279 G HA3 -0.253 3.708 3.960 0.002 0.000 0.533 279 G C -0.692 174.232 174.900 0.039 0.000 1.516 279 G CA -0.031 45.088 45.100 0.031 0.000 0.944 279 G HN 0.431 nan 8.290 nan 0.000 0.555 280 S N 1.398 117.120 115.700 0.037 0.000 3.455 280 S HA 0.200 4.671 4.470 0.002 0.000 0.288 280 S C 0.962 175.594 174.600 0.055 0.000 1.231 280 S CA 0.208 58.431 58.200 0.039 0.000 1.031 280 S CB 0.176 63.395 63.200 0.032 0.000 1.570 280 S HN 0.563 nan 8.310 nan 0.000 0.519 281 Q N 2.499 122.339 119.800 0.067 0.000 2.430 281 Q HA -0.031 4.311 4.340 0.002 0.000 0.263 281 Q C 0.506 176.561 176.000 0.091 0.000 1.319 281 Q CA 0.162 56.027 55.803 0.102 0.000 0.926 281 Q CB 0.002 28.807 28.738 0.112 0.000 1.522 281 Q HN 0.485 nan 8.270 nan 0.000 0.506 282 Q N 0.603 120.459 119.800 0.093 0.000 2.194 282 Q HA -0.007 4.334 4.340 0.002 0.000 0.214 282 Q C -0.383 175.657 176.000 0.066 0.000 0.838 282 Q CA -0.180 55.657 55.803 0.055 0.000 0.972 282 Q CB 0.152 28.915 28.738 0.042 0.000 1.131 282 Q HN 0.631 nan 8.270 nan 0.000 0.498 283 Y N 2.191 122.501 120.300 0.017 0.000 2.643 283 Y HA 0.085 4.636 4.550 0.002 0.000 0.353 283 Y C 0.329 176.240 175.900 0.019 0.000 1.257 283 Y CA 0.174 58.284 58.100 0.017 0.000 1.779 283 Y CB -0.538 37.933 38.460 0.019 0.000 1.495 283 Y HN 0.108 nan 8.280 nan 0.000 0.466 284 R N 2.980 123.339 120.500 -0.235 0.000 4.016 284 R HA -0.266 4.076 4.340 0.002 0.000 0.385 284 R C 0.720 176.888 176.300 -0.221 0.000 1.158 284 R CA 0.898 56.828 56.100 -0.284 0.000 1.117 284 R CB -2.027 27.981 30.300 -0.487 0.000 1.635 284 R HN 1.261 nan 8.270 nan 0.000 0.560 285 A N 1.124 123.858 122.820 -0.144 0.000 2.151 285 A HA -0.156 4.166 4.320 0.002 0.000 0.271 285 A C 0.990 178.525 177.584 -0.082 0.000 1.348 285 A CA 1.472 53.471 52.037 -0.063 0.000 0.763 285 A CB -1.872 17.113 19.000 -0.025 0.000 1.117 285 A HN 1.588 nan 8.150 nan 0.000 0.342 286 L N -1.892 119.256 121.223 -0.125 0.000 3.739 286 L HA -0.208 4.133 4.340 0.002 0.000 0.442 286 L C 0.428 177.247 176.870 -0.084 0.000 1.241 286 L CA 0.929 55.712 54.840 -0.095 0.000 0.819 286 L CB -2.796 39.249 42.059 -0.023 0.000 1.679 286 L HN 1.543 nan 8.230 nan 0.000 0.889 287 T N -3.292 111.186 114.554 -0.128 0.000 2.906 287 T HA 0.321 4.672 4.350 0.002 0.000 0.320 287 T C 1.569 176.247 174.700 -0.037 0.000 1.088 287 T CA -0.263 61.789 62.100 -0.079 0.000 1.120 287 T CB 1.546 70.358 68.868 -0.094 0.000 1.000 287 T HN 0.325 nan 8.240 nan 0.000 0.550 288 V N 2.505 122.410 119.914 -0.014 0.000 2.392 288 V HA -0.083 4.038 4.120 0.002 0.000 0.249 288 V C -0.023 176.096 176.094 0.041 0.000 1.059 288 V CA 1.635 63.947 62.300 0.019 0.000 1.051 288 V CB -1.798 30.018 31.823 -0.011 0.000 0.658 288 V HN 0.860 nan 8.190 nan 0.000 0.455 289 P HA -0.083 nan 4.420 nan 0.000 0.235 289 P C 1.487 178.812 177.300 0.042 0.000 1.177 289 P CA 1.086 64.197 63.100 0.018 0.000 0.785 289 P CB 0.346 32.039 31.700 -0.012 0.000 0.885 290 E N 0.584 120.786 120.200 0.002 0.000 2.051 290 E HA -0.132 4.220 4.350 0.002 0.000 0.192 290 E C 1.987 178.617 176.600 0.049 0.000 0.991 290 E CA 0.823 57.203 56.400 -0.033 0.000 0.799 290 E CB -0.416 29.173 29.700 -0.185 0.000 0.748 290 E HN -0.027 nan 8.360 nan 0.000 0.449 291 L N 1.317 122.585 121.223 0.075 0.000 2.089 291 L HA -0.166 4.175 4.340 0.002 0.000 0.213 291 L C 2.185 179.140 176.870 0.142 0.000 1.079 291 L CA 2.215 57.091 54.840 0.060 0.000 0.758 291 L CB -1.779 40.366 42.059 0.144 0.000 0.891 291 L HN 0.360 nan 8.230 nan 0.000 0.433 292 T N -3.212 111.509 114.554 0.278 0.000 3.535 292 T HA 0.205 4.556 4.350 0.002 0.000 0.238 292 T C 0.996 175.813 174.700 0.194 0.000 0.909 292 T CA 0.091 62.369 62.100 0.297 0.000 0.928 292 T CB 0.617 69.617 68.868 0.220 0.000 1.134 292 T HN 0.216 nan 8.240 nan 0.000 0.627 293 Q N 0.215 120.136 119.800 0.202 0.000 2.015 293 Q HA 0.077 4.418 4.340 0.002 0.000 0.167 293 Q C 1.494 177.628 176.000 0.224 0.000 0.695 293 Q CA 0.200 56.124 55.803 0.201 0.000 0.805 293 Q CB -0.566 28.255 28.738 0.139 0.000 1.201 293 Q HN 0.406 nan 8.270 nan 0.000 0.370 294 Q N 0.119 120.041 119.800 0.204 0.000 2.443 294 Q HA -0.101 4.240 4.340 0.002 0.000 0.213 294 Q C 1.519 177.620 176.000 0.169 0.000 0.982 294 Q CA 1.538 57.484 55.803 0.238 0.000 0.894 294 Q CB 0.126 29.005 28.738 0.235 0.000 0.947 294 Q HN 0.514 nan 8.270 nan 0.000 0.480 295 M N -1.478 118.231 119.600 0.182 0.000 2.962 295 M HA 0.089 4.570 4.480 0.002 0.000 0.242 295 M C 0.489 177.012 176.300 0.372 0.000 1.396 295 M CA 0.320 55.742 55.300 0.203 0.000 1.287 295 M CB 0.229 32.888 32.600 0.098 0.000 1.168 295 M HN 0.129 nan 8.290 nan 0.000 0.557 296 F N 2.537 122.700 119.950 0.355 0.000 2.664 296 F HA -0.127 4.401 4.527 0.002 0.000 0.294 296 F C 0.434 176.409 175.800 0.292 0.000 1.305 296 F CA 0.934 59.260 58.000 0.543 0.000 1.473 296 F CB -0.416 38.800 39.000 0.361 0.000 1.118 296 F HN 0.193 nan 8.300 nan 0.000 0.600 297 D N -1.033 119.527 120.400 0.266 0.000 2.671 297 D HA 0.338 4.979 4.640 0.002 0.000 0.232 297 D C 0.711 177.017 176.300 0.010 0.000 1.114 297 D CA -0.033 54.037 54.000 0.116 0.000 0.858 297 D CB 2.037 42.901 40.800 0.106 0.000 1.544 297 D HN -0.026 nan 8.370 nan 0.000 0.471 298 A N 3.208 126.002 122.820 -0.043 0.000 2.131 298 A HA -0.167 4.154 4.320 0.002 0.000 0.220 298 A C 1.596 179.160 177.584 -0.035 0.000 1.158 298 A CA 1.308 53.304 52.037 -0.069 0.000 0.665 298 A CB -0.254 18.690 19.000 -0.093 0.000 0.795 298 A HN 0.602 nan 8.150 nan 0.000 0.460 299 K N -0.528 119.863 120.400 -0.015 0.000 2.504 299 K HA 0.030 4.351 4.320 0.002 0.000 0.195 299 K C 0.727 177.329 176.600 0.003 0.000 1.036 299 K CA 0.709 56.989 56.287 -0.012 0.000 0.984 299 K CB 0.098 32.588 32.500 -0.017 0.000 0.788 299 K HN 0.341 nan 8.250 nan 0.000 0.488 300 N N 0.132 118.841 118.700 0.015 0.000 2.471 300 N HA 0.115 4.856 4.740 0.002 0.000 0.270 300 N C -1.153 174.373 175.510 0.027 0.000 1.490 300 N CA 0.042 53.117 53.050 0.041 0.000 0.850 300 N CB 0.689 39.220 38.487 0.073 0.000 1.411 300 N HN -0.015 nan 8.380 nan 0.000 0.488 301 M N 0.708 120.295 119.600 -0.021 0.000 2.508 301 M HA 0.363 4.844 4.480 0.002 0.000 0.327 301 M C 0.806 177.084 176.300 -0.036 0.000 1.160 301 M CA -0.457 54.799 55.300 -0.072 0.000 0.980 301 M CB 1.813 34.316 32.600 -0.161 0.000 1.693 301 M HN -0.096 nan 8.290 nan 0.000 0.452 302 M N 1.565 121.149 119.600 -0.027 0.000 2.581 302 M HA 0.183 4.664 4.480 0.002 0.000 0.224 302 M C 0.829 177.121 176.300 -0.012 0.000 1.171 302 M CA 0.433 55.728 55.300 -0.008 0.000 0.993 302 M CB -0.187 32.416 32.600 0.005 0.000 1.685 302 M HN 0.816 nan 8.290 nan 0.000 0.479 303 A N -1.047 121.752 122.820 -0.035 0.000 2.377 303 A HA 0.717 5.038 4.320 0.002 0.000 0.209 303 A C 0.947 178.499 177.584 -0.053 0.000 1.359 303 A CA 0.183 52.192 52.037 -0.045 0.000 1.026 303 A CB -0.008 18.960 19.000 -0.053 0.000 1.224 303 A HN 0.476 nan 8.150 nan 0.000 0.528 304 A N -0.964 121.826 122.820 -0.051 0.000 1.759 304 A HA -0.128 4.193 4.320 0.002 0.000 0.234 304 A C 0.292 177.847 177.584 -0.048 0.000 1.288 304 A CA 0.819 52.829 52.037 -0.045 0.000 0.717 304 A CB -2.257 16.735 19.000 -0.014 0.000 1.193 304 A HN 1.245 nan 8.150 nan 0.000 0.250 305 C N 2.498 121.760 119.300 -0.064 0.000 3.208 305 C HA 0.295 4.756 4.460 0.002 0.000 0.250 305 C C 0.303 175.268 174.990 -0.042 0.000 2.195 305 C CA 0.062 59.063 59.018 -0.028 0.000 1.303 305 C CB -0.556 27.164 27.740 -0.033 0.000 2.376 305 C HN 1.102 nan 8.230 nan 0.000 0.545 306 D N 2.726 123.043 120.400 -0.140 0.000 3.163 306 D HA -0.158 4.483 4.640 0.002 0.000 0.207 306 D C -0.799 175.268 176.300 -0.388 0.000 1.209 306 D CA 0.545 54.335 54.000 -0.350 0.000 0.905 306 D CB 0.441 40.837 40.800 -0.673 0.000 0.832 306 D HN 0.320 nan 8.370 nan 0.000 0.387 307 P HA -0.189 nan 4.420 nan 0.000 0.218 307 P C 1.196 178.271 177.300 -0.375 0.000 1.148 307 P CA 0.711 63.610 63.100 -0.335 0.000 0.822 307 P CB 0.096 31.602 31.700 -0.324 0.000 0.784 308 R N -0.903 119.324 120.500 -0.455 0.000 2.416 308 R HA -0.088 4.253 4.340 0.002 0.000 0.205 308 R C 1.919 178.159 176.300 -0.099 0.000 1.150 308 R CA 0.510 56.258 56.100 -0.586 0.000 1.139 308 R CB -1.300 28.708 30.300 -0.488 0.000 0.861 308 R HN 0.411 nan 8.270 nan 0.000 0.480 309 H N -2.347 116.734 119.070 0.018 0.000 2.283 309 H HA 0.307 4.864 4.556 0.002 0.000 0.323 309 H C 0.929 176.355 175.328 0.163 0.000 1.088 309 H CA 1.265 57.370 56.048 0.094 0.000 1.511 309 H CB -0.578 29.192 29.762 0.014 0.000 1.473 309 H HN 0.217 nan 8.280 nan 0.000 0.564 310 G N 1.159 110.112 108.800 0.255 0.000 2.471 310 G HA2 0.429 4.390 3.960 0.002 0.000 0.332 310 G HA3 0.429 4.390 3.960 0.002 0.000 0.332 310 G C -0.052 174.948 174.900 0.167 0.000 1.176 310 G CA -0.705 44.511 45.100 0.193 0.000 0.949 310 G HN 0.174 nan 8.290 nan 0.000 0.488 311 R N -0.684 119.937 120.500 0.200 0.000 2.726 311 R HA 0.141 4.482 4.340 0.002 0.000 0.272 311 R C -1.129 175.308 176.300 0.228 0.000 1.097 311 R CA -0.238 55.996 56.100 0.224 0.000 1.198 311 R CB -0.056 30.399 30.300 0.260 0.000 1.114 311 R HN 0.439 nan 8.270 nan 0.000 0.550 312 Y N 0.234 120.628 120.300 0.157 0.000 2.326 312 Y HA 0.202 4.753 4.550 0.002 0.000 0.337 312 Y C 1.449 177.485 175.900 0.227 0.000 1.023 312 Y CA -0.761 57.482 58.100 0.237 0.000 1.143 312 Y CB 0.727 39.379 38.460 0.319 0.000 1.183 312 Y HN 0.347 nan 8.280 nan 0.000 0.485 313 L N 1.818 123.249 121.223 0.347 0.000 2.265 313 L HA -0.035 4.306 4.340 0.002 0.000 0.215 313 L C 0.874 177.822 176.870 0.131 0.000 1.117 313 L CA 1.299 56.225 54.840 0.145 0.000 0.782 313 L CB -0.636 41.577 42.059 0.256 0.000 0.914 313 L HN 0.878 nan 8.230 nan 0.000 0.441 314 T N -3.875 110.844 114.554 0.275 0.000 2.733 314 T HA 0.648 4.999 4.350 0.002 0.000 0.312 314 T C -1.077 173.775 174.700 0.253 0.000 1.590 314 T CA -0.617 61.605 62.100 0.202 0.000 1.005 314 T CB 1.523 70.478 68.868 0.145 0.000 1.528 314 T HN -0.154 nan 8.240 nan 0.000 0.496 315 V N -1.655 118.333 119.914 0.122 0.000 2.950 315 V HA 0.917 5.038 4.120 0.002 0.000 0.295 315 V C -0.328 175.734 176.094 -0.053 0.000 1.297 315 V CA -0.847 61.488 62.300 0.058 0.000 0.962 315 V CB 0.974 32.789 31.823 -0.014 0.000 1.081 315 V HN 1.734 nan 8.190 nan 0.000 0.432 316 A N 2.462 125.223 122.820 -0.099 0.000 2.337 316 A HA 1.066 5.387 4.320 0.002 0.000 0.329 316 A C 0.032 177.527 177.584 -0.148 0.000 1.146 316 A CA -0.097 51.877 52.037 -0.104 0.000 0.800 316 A CB 1.681 20.622 19.000 -0.099 0.000 1.220 316 A HN 2.288 nan 8.150 nan 0.000 0.472 317 A N 0.538 123.304 122.820 -0.091 0.000 2.386 317 A HA 0.792 5.113 4.320 0.002 0.000 0.308 317 A C -0.900 176.684 177.584 0.001 0.000 1.128 317 A CA -0.566 51.424 52.037 -0.078 0.000 0.789 317 A CB 1.575 20.608 19.000 0.054 0.000 1.325 317 A HN 1.455 nan 8.150 nan 0.000 0.437 318 V N 1.313 121.217 119.914 -0.016 0.000 2.811 318 V HA 0.188 4.309 4.120 0.002 0.000 0.266 318 V C -1.296 174.801 176.094 0.005 0.000 0.872 318 V CA -0.279 62.039 62.300 0.031 0.000 0.992 318 V CB -0.217 31.612 31.823 0.009 0.000 1.016 318 V HN 0.706 nan 8.190 nan 0.000 0.496 319 F N 2.650 122.578 119.950 -0.036 0.000 2.578 319 F HA 0.371 4.899 4.527 0.002 0.000 0.376 319 F C 1.231 177.018 175.800 -0.021 0.000 1.085 319 F CA 0.600 58.576 58.000 -0.041 0.000 1.260 319 F CB 0.424 39.398 39.000 -0.043 0.000 1.095 319 F HN 0.277 nan 8.300 nan 0.000 0.573 320 R N 1.266 121.797 120.500 0.052 0.000 2.803 320 R HA 0.680 5.021 4.340 0.002 0.000 0.276 320 R C -0.286 176.050 176.300 0.059 0.000 0.978 320 R CA -0.923 55.212 56.100 0.059 0.000 0.939 320 R CB 1.959 32.284 30.300 0.041 0.000 1.179 320 R HN 0.856 nan 8.270 nan 0.000 0.472 321 G N 2.578 111.413 108.800 0.059 0.000 3.110 321 G HA2 -0.219 3.742 3.960 0.002 0.000 0.506 321 G HA3 -0.219 3.742 3.960 0.002 0.000 0.506 321 G C -0.411 174.514 174.900 0.042 0.000 1.077 321 G CA -0.837 44.291 45.100 0.046 0.000 0.960 321 G HN 0.551 nan 8.290 nan 0.000 0.434 322 R N 1.400 121.914 120.500 0.023 0.000 2.695 322 R HA 0.143 4.484 4.340 0.002 0.000 0.304 322 R C 0.812 177.118 176.300 0.011 0.000 0.836 322 R CA 0.794 56.901 56.100 0.011 0.000 1.135 322 R CB -0.088 30.210 30.300 -0.003 0.000 0.882 322 R HN 0.632 nan 8.270 nan 0.000 0.413 323 M N 0.305 119.908 119.600 0.006 0.000 2.790 323 M HA 0.002 4.483 4.480 0.002 0.000 0.272 323 M C -0.164 176.118 176.300 -0.030 0.000 1.168 323 M CA -0.708 54.589 55.300 -0.005 0.000 0.829 323 M CB 2.237 34.844 32.600 0.011 0.000 1.675 323 M HN 0.521 nan 8.290 nan 0.000 0.505 324 S N 1.901 117.577 115.700 -0.039 0.000 3.478 324 S HA -0.095 4.376 4.470 0.002 0.000 0.403 324 S C 1.254 175.799 174.600 -0.093 0.000 0.835 324 S CA 0.303 58.467 58.200 -0.059 0.000 2.026 324 S CB -0.287 62.880 63.200 -0.057 0.000 1.111 324 S HN 0.621 nan 8.310 nan 0.000 0.648 325 M N 3.203 122.750 119.600 -0.089 0.000 2.426 325 M HA -0.142 4.339 4.480 0.002 0.000 0.261 325 M C 2.269 178.488 176.300 -0.135 0.000 1.068 325 M CA 1.223 56.451 55.300 -0.119 0.000 1.066 325 M CB -0.327 32.221 32.600 -0.088 0.000 1.399 325 M HN 0.522 nan 8.290 nan 0.000 0.449 326 K N 0.902 121.238 120.400 -0.107 0.000 1.973 326 K HA -0.144 4.177 4.320 0.002 0.000 0.212 326 K C 1.672 178.196 176.600 -0.127 0.000 1.047 326 K CA 1.591 57.817 56.287 -0.101 0.000 0.937 326 K CB -0.564 31.891 32.500 -0.075 0.000 0.721 326 K HN 0.460 nan 8.250 nan 0.000 0.440 327 E N 0.536 120.661 120.200 -0.125 0.000 2.136 327 E HA -0.200 4.151 4.350 0.002 0.000 0.202 327 E C 1.938 178.415 176.600 -0.206 0.000 1.019 327 E CA 1.571 57.890 56.400 -0.135 0.000 0.819 327 E CB -0.201 29.431 29.700 -0.113 0.000 0.739 327 E HN 0.038 nan 8.360 nan 0.000 0.458 328 V N 1.479 121.209 119.914 -0.308 0.000 2.490 328 V HA -0.229 3.892 4.120 0.002 0.000 0.250 328 V C 1.202 177.073 176.094 -0.372 0.000 1.061 328 V CA 2.154 64.138 62.300 -0.527 0.000 1.064 328 V CB -0.433 30.951 31.823 -0.733 0.000 0.670 328 V HN 0.192 nan 8.190 nan 0.000 0.461 329 D N -0.723 119.531 120.400 -0.242 0.000 2.327 329 D HA -0.025 4.616 4.640 0.002 0.000 0.205 329 D C 2.085 178.299 176.300 -0.144 0.000 0.989 329 D CA 0.370 54.264 54.000 -0.176 0.000 0.873 329 D CB -0.001 40.717 40.800 -0.138 0.000 0.955 329 D HN 0.473 nan 8.370 nan 0.000 0.515 330 E N 0.080 120.197 120.200 -0.139 0.000 2.216 330 E HA -0.064 4.287 4.350 0.002 0.000 0.192 330 E C 1.640 178.178 176.600 -0.104 0.000 0.988 330 E CA 0.606 56.943 56.400 -0.106 0.000 0.834 330 E CB 0.229 29.873 29.700 -0.093 0.000 0.772 330 E HN 0.176 nan 8.360 nan 0.000 0.479 331 Q N -0.468 119.256 119.800 -0.127 0.000 2.304 331 Q HA 0.106 4.447 4.340 0.002 0.000 0.204 331 Q C 2.053 177.993 176.000 -0.101 0.000 0.936 331 Q CA 0.428 56.171 55.803 -0.100 0.000 0.878 331 Q CB 0.246 28.930 28.738 -0.089 0.000 0.983 331 Q HN 0.254 nan 8.270 nan 0.000 0.516 332 M N 0.524 120.049 119.600 -0.126 0.000 2.296 332 M HA -0.100 4.381 4.480 0.002 0.000 0.265 332 M C 2.054 178.265 176.300 -0.148 0.000 1.064 332 M CA 0.884 56.125 55.300 -0.098 0.000 1.109 332 M CB -0.769 31.781 32.600 -0.084 0.000 1.396 332 M HN 0.137 nan 8.290 nan 0.000 0.430 333 L N 0.494 121.630 121.223 -0.145 0.000 2.162 333 L HA -0.025 4.316 4.340 0.002 0.000 0.205 333 L C 2.060 178.846 176.870 -0.140 0.000 1.086 333 L CA 1.386 56.132 54.840 -0.158 0.000 0.778 333 L CB -0.899 41.084 42.059 -0.128 0.000 0.928 333 L HN 0.287 nan 8.230 nan 0.000 0.446 334 N N 0.416 119.050 118.700 -0.111 0.000 2.055 334 N HA -0.254 4.488 4.740 0.002 0.000 0.200 334 N C 1.669 177.132 175.510 -0.079 0.000 1.037 334 N CA 2.911 55.911 53.050 -0.082 0.000 0.881 334 N CB -0.379 38.065 38.487 -0.071 0.000 1.075 334 N HN 0.298 nan 8.380 nan 0.000 0.470 335 V N 0.966 120.807 119.914 -0.122 0.000 2.626 335 V HA -0.135 3.986 4.120 0.002 0.000 0.252 335 V C 2.486 178.563 176.094 -0.028 0.000 1.067 335 V CA 1.599 63.827 62.300 -0.121 0.000 1.081 335 V CB -0.673 30.955 31.823 -0.325 0.000 0.686 335 V HN 0.384 nan 8.190 nan 0.000 0.468 336 Q N 1.046 120.749 119.800 -0.162 0.000 2.291 336 Q HA -0.112 4.230 4.340 0.002 0.000 0.205 336 Q C 1.670 177.603 176.000 -0.112 0.000 0.970 336 Q CA 1.546 57.152 55.803 -0.328 0.000 0.876 336 Q CB -0.305 28.140 28.738 -0.488 0.000 0.935 336 Q HN 0.625 nan 8.270 nan 0.000 0.455 337 N N -0.693 117.974 118.700 -0.056 0.000 2.254 337 N HA 0.023 4.764 4.740 0.002 0.000 0.190 337 N C 0.633 176.167 175.510 0.039 0.000 1.107 337 N CA 0.187 53.230 53.050 -0.011 0.000 0.869 337 N CB 0.354 38.820 38.487 -0.034 0.000 0.983 337 N HN 0.066 nan 8.380 nan 0.000 0.487 338 K N 1.684 122.120 120.400 0.060 0.000 2.311 338 K HA 0.177 4.498 4.320 0.002 0.000 0.206 338 K C 0.015 176.708 176.600 0.154 0.000 1.056 338 K CA 0.757 57.093 56.287 0.081 0.000 1.051 338 K CB -0.595 31.932 32.500 0.046 0.000 1.299 338 K HN -0.152 nan 8.250 nan 0.000 0.461 339 N N 1.309 120.138 118.700 0.216 0.000 3.058 339 N HA -0.048 4.693 4.740 0.002 0.000 0.317 339 N C 0.047 175.758 175.510 0.335 0.000 1.266 339 N CA 0.517 53.768 53.050 0.335 0.000 1.145 339 N CB -0.372 38.394 38.487 0.464 0.000 1.426 339 N HN 0.390 nan 8.380 nan 0.000 0.561 340 S N -1.403 114.441 115.700 0.241 0.000 2.547 340 S HA -0.213 4.258 4.470 0.002 0.000 0.255 340 S C 1.513 176.186 174.600 0.121 0.000 0.977 340 S CA 1.131 59.465 58.200 0.224 0.000 0.960 340 S CB -0.435 62.844 63.200 0.132 0.000 0.746 340 S HN 0.426 nan 8.310 nan 0.000 0.532 341 S N -0.650 115.038 115.700 -0.020 0.000 2.558 341 S HA 0.193 4.664 4.470 0.002 0.000 0.217 341 S C -0.036 174.184 174.600 -0.633 0.000 0.975 341 S CA -0.381 57.609 58.200 -0.351 0.000 0.912 341 S CB -0.560 62.313 63.200 -0.545 0.000 0.776 341 S HN 0.713 nan 8.310 nan 0.000 0.526 342 Y N 0.564 120.887 120.300 0.039 0.000 2.516 342 Y HA 0.566 5.117 4.550 0.002 0.000 0.341 342 Y C -0.891 174.825 175.900 -0.306 0.000 0.912 342 Y CA -1.387 56.672 58.100 -0.068 0.000 1.167 342 Y CB 0.003 38.420 38.460 -0.071 0.000 1.195 342 Y HN 0.106 nan 8.280 nan 0.000 0.610 343 F N -0.824 119.321 119.950 0.325 0.000 3.282 343 F HA 0.191 4.719 4.527 0.002 0.000 0.398 343 F C 1.089 176.961 175.800 0.120 0.000 1.205 343 F CA -1.575 56.568 58.000 0.239 0.000 1.273 343 F CB 0.421 39.504 39.000 0.139 0.000 2.153 343 F HN -0.009 nan 8.300 nan 0.000 0.680 344 V N 0.054 120.119 119.914 0.252 0.000 2.406 344 V HA -0.428 3.693 4.120 0.002 0.000 0.243 344 V C 1.328 177.537 176.094 0.191 0.000 1.103 344 V CA 2.697 65.099 62.300 0.170 0.000 1.094 344 V CB -0.859 30.629 31.823 -0.558 0.000 0.922 344 V HN 1.031 nan 8.190 nan 0.000 0.467 345 E N 0.048 120.243 120.200 -0.008 0.000 2.596 345 E HA -0.221 4.130 4.350 0.002 0.000 0.272 345 E C -0.063 176.691 176.600 0.256 0.000 1.039 345 E CA 1.206 57.683 56.400 0.129 0.000 0.804 345 E CB -1.840 27.988 29.700 0.214 0.000 1.373 345 E HN 1.288 nan 8.360 nan 0.000 0.404 346 W N -0.607 120.736 121.300 0.072 0.000 1.479 346 W HA 0.424 5.085 4.660 0.002 0.000 0.224 346 W C 0.102 176.639 176.519 0.031 0.000 0.799 346 W CA -0.404 56.965 57.345 0.040 0.000 1.149 346 W CB -0.189 29.288 29.460 0.027 0.000 0.935 346 W HN 0.058 nan 8.180 nan 0.000 0.454 347 I N 3.205 123.659 120.570 -0.193 0.000 2.698 347 I HA 0.233 4.404 4.170 0.002 0.000 0.276 347 I C -2.317 173.732 176.117 -0.113 0.000 1.166 347 I CA -1.629 59.558 61.300 -0.189 0.000 1.101 347 I CB 1.293 39.074 38.000 -0.365 0.000 1.305 347 I HN -0.506 nan 8.210 nan 0.000 0.526 348 P HA -0.155 nan 4.420 nan 0.000 0.238 348 P C 0.264 177.526 177.300 -0.064 0.000 1.090 348 P CA 0.940 64.015 63.100 -0.042 0.000 0.944 348 P CB -0.132 31.555 31.700 -0.021 0.000 0.881 349 N N 3.374 122.022 118.700 -0.085 0.000 2.792 349 N HA -0.125 4.616 4.740 0.002 0.000 0.258 349 N C -0.229 175.213 175.510 -0.114 0.000 1.118 349 N CA 0.430 53.415 53.050 -0.108 0.000 0.672 349 N CB -1.342 37.094 38.487 -0.084 0.000 0.913 349 N HN 0.567 nan 8.380 nan 0.000 0.562 350 N N -0.368 118.251 118.700 -0.135 0.000 2.466 350 N HA 0.153 4.894 4.740 0.002 0.000 0.211 350 N C -0.230 175.218 175.510 -0.103 0.000 1.256 350 N CA -0.248 52.745 53.050 -0.096 0.000 0.840 350 N CB 0.347 38.807 38.487 -0.045 0.000 1.079 350 N HN 0.084 nan 8.380 nan 0.000 0.466 351 V N -0.204 119.625 119.914 -0.142 0.000 3.147 351 V HA 0.432 4.553 4.120 0.002 0.000 0.299 351 V C -1.224 174.806 176.094 -0.105 0.000 1.302 351 V CA -1.088 61.132 62.300 -0.134 0.000 1.015 351 V CB 2.344 34.031 31.823 -0.227 0.000 1.086 351 V HN 0.190 nan 8.190 nan 0.000 0.437 352 K N 0.433 120.786 120.400 -0.077 0.000 2.561 352 K HA 0.682 5.003 4.320 0.002 0.000 0.254 352 K C -0.704 175.872 176.600 -0.040 0.000 0.942 352 K CA -0.475 55.776 56.287 -0.060 0.000 0.818 352 K CB 2.096 34.567 32.500 -0.047 0.000 1.306 352 K HN 0.677 nan 8.250 nan 0.000 0.435 353 T N 0.832 115.365 114.554 -0.034 0.000 2.810 353 T HA 0.795 5.146 4.350 0.002 0.000 0.277 353 T C -0.684 174.025 174.700 0.016 0.000 0.973 353 T CA -0.421 61.680 62.100 0.002 0.000 0.949 353 T CB 0.985 69.829 68.868 -0.041 0.000 1.075 353 T HN 0.673 nan 8.240 nan 0.000 0.537 354 A N 0.696 123.552 122.820 0.061 0.000 2.512 354 A HA 0.604 4.925 4.320 0.002 0.000 0.294 354 A C -1.461 176.182 177.584 0.098 0.000 1.054 354 A CA -0.565 51.506 52.037 0.057 0.000 0.756 354 A CB 1.113 20.145 19.000 0.054 0.000 1.293 354 A HN 0.561 nan 8.150 nan 0.000 0.395 355 V N 0.767 120.715 119.914 0.057 0.000 2.540 355 V HA 0.499 4.620 4.120 0.002 0.000 0.302 355 V C -0.246 175.872 176.094 0.040 0.000 1.035 355 V CA -0.394 61.943 62.300 0.063 0.000 0.873 355 V CB 1.610 33.438 31.823 0.007 0.000 0.992 355 V HN 1.055 nan 8.190 nan 0.000 0.428 356 C N 3.610 122.938 119.300 0.046 0.000 3.246 356 C HA 0.348 4.809 4.460 0.002 0.000 0.204 356 C C 0.635 175.588 174.990 -0.062 0.000 1.879 356 C CA -0.829 58.188 59.018 -0.000 0.000 1.318 356 C CB -1.854 25.916 27.740 0.050 0.000 2.288 356 C HN 1.125 nan 8.230 nan 0.000 0.530 357 D N 1.225 121.595 120.400 -0.051 0.000 3.740 357 D HA -0.242 4.399 4.640 0.002 0.000 0.147 357 D C 0.170 176.440 176.300 -0.050 0.000 0.885 357 D CA 1.493 55.453 54.000 -0.067 0.000 1.051 357 D CB -0.936 39.790 40.800 -0.123 0.000 0.480 357 D HN 0.348 nan 8.370 nan 0.000 0.469 358 I N 3.706 124.218 120.570 -0.096 0.000 3.214 358 I HA -0.082 4.089 4.170 0.002 0.000 0.332 358 I C -1.411 174.735 176.117 0.047 0.000 1.225 358 I CA 0.508 61.785 61.300 -0.037 0.000 1.453 358 I CB -0.724 37.229 38.000 -0.079 0.000 1.321 358 I HN 0.171 nan 8.210 nan 0.000 0.518 359 P HA 0.490 nan 4.420 nan 0.000 0.284 359 P C -2.571 174.790 177.300 0.102 0.000 1.287 359 P CA -1.600 61.550 63.100 0.083 0.000 0.824 359 P CB 0.323 32.059 31.700 0.060 0.000 1.180 370 G N -0.042 108.814 108.800 0.093 0.000 4.755 370 G HA2 0.067 4.028 3.960 0.002 0.000 0.220 370 G HA3 0.067 4.028 3.960 0.002 0.000 0.220 370 G C -0.083 174.874 174.900 0.095 0.000 0.675 370 G CA -0.230 44.924 45.100 0.090 0.000 1.040 370 G HN 0.064 nan 8.290 nan 0.000 0.727 371 L N -0.250 121.029 121.223 0.093 0.000 2.577 371 L HA 0.375 4.716 4.340 0.002 0.000 0.225 371 L C 1.886 178.784 176.870 0.048 0.000 1.053 371 L CA 1.171 56.057 54.840 0.077 0.000 0.866 371 L CB -0.410 41.697 42.059 0.080 0.000 1.132 371 L HN 0.203 nan 8.230 nan 0.000 0.486 372 K N -0.779 119.648 120.400 0.046 0.000 3.606 372 K HA -0.196 4.125 4.320 0.002 0.000 0.289 372 K C 0.234 176.850 176.600 0.028 0.000 1.221 372 K CA 1.309 57.616 56.287 0.033 0.000 1.028 372 K CB -0.985 31.532 32.500 0.027 0.000 1.299 372 K HN 0.322 nan 8.250 nan 0.000 0.454 373 M N -0.392 119.220 119.600 0.020 0.000 2.569 373 M HA 0.166 4.647 4.480 0.002 0.000 0.287 373 M C -1.435 174.829 176.300 -0.061 0.000 1.130 373 M CA -0.385 54.919 55.300 0.007 0.000 0.885 373 M CB 2.780 35.392 32.600 0.020 0.000 1.759 373 M HN 0.144 nan 8.290 nan 0.000 0.515 374 S N 0.718 116.340 115.700 -0.130 0.000 2.578 374 S HA 0.901 5.372 4.470 0.002 0.000 0.285 374 S C -1.262 173.055 174.600 -0.471 0.000 1.126 374 S CA -0.604 57.381 58.200 -0.360 0.000 0.878 374 S CB 1.574 64.555 63.200 -0.365 0.000 1.091 374 S HN 1.043 nan 8.310 nan 0.000 0.450 375 A N 1.404 123.807 122.820 -0.695 0.000 2.468 375 A HA 1.019 5.340 4.320 0.002 0.000 0.277 375 A C -0.234 177.069 177.584 -0.468 0.000 1.203 375 A CA -0.923 50.670 52.037 -0.740 0.000 0.932 375 A CB 1.062 19.467 19.000 -0.991 0.000 1.438 375 A HN 1.470 nan 8.150 nan 0.000 0.468 376 T N 0.181 114.555 114.554 -0.300 0.000 3.867 376 T HA 0.265 4.616 4.350 0.002 0.000 0.308 376 T C -0.958 173.728 174.700 -0.022 0.000 0.716 376 T CA -0.294 61.770 62.100 -0.058 0.000 1.031 376 T CB -0.299 68.579 68.868 0.016 0.000 1.062 376 T HN 0.459 nan 8.240 nan 0.000 0.482 377 F N 3.430 123.308 119.950 -0.120 0.000 2.589 377 F HA 0.473 5.001 4.527 0.002 0.000 0.352 377 F C 0.586 176.344 175.800 -0.069 0.000 1.168 377 F CA -0.419 57.494 58.000 -0.146 0.000 1.353 377 F CB 0.406 39.306 39.000 -0.168 0.000 1.116 377 F HN 0.415 nan 8.300 nan 0.000 0.608 378 I N 4.163 124.978 120.570 0.408 0.000 2.727 378 I HA 0.134 4.305 4.170 0.002 0.000 0.262 378 I C -0.158 176.093 176.117 0.223 0.000 1.611 378 I CA -0.046 61.398 61.300 0.239 0.000 0.849 378 I CB 0.375 38.388 38.000 0.021 0.000 1.539 378 I HN 0.605 nan 8.210 nan 0.000 0.527 379 G N 1.679 110.787 108.800 0.513 0.000 2.420 379 G HA2 0.365 4.326 3.960 0.002 0.000 0.331 379 G HA3 0.365 4.326 3.960 0.002 0.000 0.331 379 G C -0.335 174.898 174.900 0.555 0.000 1.168 379 G CA -0.622 44.808 45.100 0.550 0.000 0.936 379 G HN 0.510 nan 8.290 nan 0.000 0.479 380 N N 0.520 119.559 118.700 0.564 0.000 3.229 380 N HA 0.236 4.977 4.740 0.002 0.000 0.275 380 N C 0.178 175.977 175.510 0.482 0.000 1.225 380 N CA -0.336 53.069 53.050 0.593 0.000 1.119 380 N CB 0.261 39.108 38.487 0.601 0.000 1.392 380 N HN 0.354 nan 8.380 nan 0.000 0.520 381 S N 1.318 117.251 115.700 0.388 0.000 2.452 381 S HA 0.059 4.530 4.470 0.002 0.000 0.284 381 S C 1.308 175.990 174.600 0.137 0.000 1.171 381 S CA -0.683 57.593 58.200 0.127 0.000 1.064 381 S CB 0.852 63.873 63.200 -0.298 0.000 0.967 381 S HN 0.492 nan 8.310 nan 0.000 0.484 382 T N 3.023 117.669 114.554 0.153 0.000 3.309 382 T HA 0.025 4.376 4.350 0.002 0.000 0.265 382 T C 1.500 176.279 174.700 0.132 0.000 1.194 382 T CA 0.645 62.878 62.100 0.223 0.000 1.037 382 T CB -0.493 68.493 68.868 0.197 0.000 0.917 382 T HN 0.719 nan 8.240 nan 0.000 0.558 383 A N 1.196 124.048 122.820 0.053 0.000 2.030 383 A HA 0.340 4.661 4.320 0.002 0.000 0.215 383 A C 2.033 179.622 177.584 0.007 0.000 1.164 383 A CA 0.114 52.179 52.037 0.047 0.000 0.697 383 A CB -0.508 18.480 19.000 -0.020 0.000 0.827 383 A HN 0.596 nan 8.150 nan 0.000 0.457 384 I N 0.044 120.610 120.570 -0.008 0.000 2.800 384 I HA -0.292 3.879 4.170 0.002 0.000 0.266 384 I C 2.280 178.313 176.117 -0.139 0.000 1.249 384 I CA 1.664 62.922 61.300 -0.070 0.000 1.458 384 I CB -0.109 37.882 38.000 -0.016 0.000 1.093 384 I HN 0.524 nan 8.210 nan 0.000 0.466 385 Q N 1.665 121.376 119.800 -0.150 0.000 2.118 385 Q HA -0.315 4.027 4.340 0.002 0.000 0.211 385 Q C 1.739 177.671 176.000 -0.113 0.000 0.998 385 Q CA 2.645 58.319 55.803 -0.215 0.000 0.872 385 Q CB -0.253 28.401 28.738 -0.140 0.000 0.925 385 Q HN 0.614 nan 8.270 nan 0.000 0.414 386 E N 0.101 120.245 120.200 -0.094 0.000 2.021 386 E HA -0.213 4.138 4.350 0.002 0.000 0.200 386 E C 1.664 178.206 176.600 -0.097 0.000 1.015 386 E CA 1.275 57.626 56.400 -0.081 0.000 0.824 386 E CB -0.500 29.174 29.700 -0.043 0.000 0.762 386 E HN 0.435 nan 8.360 nan 0.000 0.454 387 L N 0.717 121.853 121.223 -0.145 0.000 3.084 387 L HA -0.137 4.204 4.340 0.002 0.000 0.266 387 L C 0.448 177.094 176.870 -0.373 0.000 1.149 387 L CA 0.243 54.940 54.840 -0.239 0.000 0.931 387 L CB -0.053 41.841 42.059 -0.275 0.000 1.211 387 L HN 0.094 nan 8.230 nan 0.000 0.428 388 F N -1.608 118.188 119.950 -0.257 0.000 2.411 388 F HA 0.125 4.654 4.527 0.002 0.000 0.286 388 F C 1.895 177.546 175.800 -0.248 0.000 0.858 388 F CA -0.157 57.656 58.000 -0.311 0.000 1.080 388 F CB 0.056 38.800 39.000 -0.426 0.000 0.961 388 F HN -0.151 nan 8.300 nan 0.000 0.742 389 K N 0.616 121.021 120.400 0.008 0.000 2.555 389 K HA -0.005 4.316 4.320 0.002 0.000 0.193 389 K C 1.820 178.387 176.600 -0.055 0.000 1.032 389 K CA 0.328 56.583 56.287 -0.053 0.000 1.004 389 K CB 0.291 32.747 32.500 -0.073 0.000 0.804 389 K HN 0.059 nan 8.250 nan 0.000 0.496 390 R N 0.322 120.788 120.500 -0.057 0.000 2.040 390 R HA 0.024 4.365 4.340 0.002 0.000 0.219 390 R C 1.299 177.554 176.300 -0.075 0.000 1.216 390 R CA 0.681 56.739 56.100 -0.069 0.000 0.952 390 R CB -0.606 29.642 30.300 -0.086 0.000 0.833 390 R HN 0.078 nan 8.270 nan 0.000 0.456 391 I N 2.282 122.797 120.570 -0.091 0.000 3.298 391 I HA -0.138 4.033 4.170 0.002 0.000 0.331 391 I C 1.412 177.458 176.117 -0.119 0.000 1.048 391 I CA 0.823 62.054 61.300 -0.115 0.000 1.258 391 I CB -0.856 37.060 38.000 -0.140 0.000 0.998 391 I HN 0.259 nan 8.210 nan 0.000 0.617 392 S N -1.591 114.059 115.700 -0.083 0.000 2.761 392 S HA 0.191 4.662 4.470 0.002 0.000 0.273 392 S C 0.937 175.517 174.600 -0.034 0.000 1.073 392 S CA -0.447 57.706 58.200 -0.079 0.000 1.048 392 S CB -0.052 63.097 63.200 -0.085 0.000 0.955 392 S HN 0.415 nan 8.310 nan 0.000 0.500 393 E N 1.226 121.405 120.200 -0.035 0.000 2.542 393 E HA 0.328 4.679 4.350 0.002 0.000 0.224 393 E C 0.278 176.867 176.600 -0.018 0.000 1.110 393 E CA -0.116 56.271 56.400 -0.021 0.000 1.350 393 E CB 0.351 30.033 29.700 -0.030 0.000 1.302 393 E HN 0.528 nan 8.360 nan 0.000 0.435 394 Q N -1.114 118.680 119.800 -0.010 0.000 2.360 394 Q HA 0.096 4.437 4.340 0.002 0.000 0.261 394 Q C 1.203 177.193 176.000 -0.016 0.000 0.802 394 Q CA -0.006 55.779 55.803 -0.031 0.000 0.983 394 Q CB 0.168 28.864 28.738 -0.070 0.000 1.211 394 Q HN 0.241 nan 8.270 nan 0.000 0.523 395 F N 2.378 122.224 119.950 -0.173 0.000 2.074 395 F HA -0.075 4.453 4.527 0.002 0.000 0.290 395 F C 2.304 178.089 175.800 -0.024 0.000 1.118 395 F CA 1.814 59.721 58.000 -0.155 0.000 1.199 395 F CB -0.173 38.705 39.000 -0.203 0.000 1.012 395 F HN -0.067 nan 8.300 nan 0.000 0.472 396 T N -0.179 114.481 114.554 0.177 0.000 2.977 396 T HA -0.039 4.312 4.350 0.002 0.000 0.271 396 T C 1.237 175.963 174.700 0.044 0.000 1.105 396 T CA 1.020 63.177 62.100 0.096 0.000 1.116 396 T CB -0.554 68.354 68.868 0.067 0.000 0.878 396 T HN 0.236 nan 8.240 nan 0.000 0.509 397 A N 0.379 123.218 122.820 0.033 0.000 3.159 397 A HA 0.766 5.087 4.320 0.002 0.000 0.301 397 A C 0.685 178.275 177.584 0.010 0.000 1.271 397 A CA -0.459 51.586 52.037 0.014 0.000 0.998 397 A CB -0.290 18.712 19.000 0.003 0.000 1.101 397 A HN 0.426 nan 8.150 nan 0.000 0.610 398 M N -2.384 117.226 119.600 0.017 0.000 1.417 398 M HA 0.026 4.507 4.480 0.002 0.000 0.568 398 M C -0.346 176.009 176.300 0.091 0.000 2.224 398 M CA 0.094 55.429 55.300 0.058 0.000 0.520 398 M CB -0.590 32.032 32.600 0.036 0.000 4.341 398 M HN 0.265 nan 8.290 nan 0.000 0.655 399 F N 2.033 121.788 119.950 -0.325 0.000 2.500 399 F HA -0.176 4.352 4.527 0.002 0.000 0.294 399 F C 2.308 177.914 175.800 -0.323 0.000 1.101 399 F CA 1.652 59.357 58.000 -0.491 0.000 1.484 399 F CB -0.122 38.061 39.000 -1.362 0.000 1.110 399 F HN 0.357 nan 8.300 nan 0.000 0.603 400 R N -0.708 119.774 120.500 -0.029 0.000 2.551 400 R HA 0.061 4.402 4.340 0.002 0.000 0.202 400 R C 2.132 178.432 176.300 -0.000 0.000 0.861 400 R CA -0.331 55.768 56.100 -0.001 0.000 1.018 400 R CB -0.030 30.298 30.300 0.047 0.000 1.435 400 R HN -0.130 nan 8.270 nan 0.000 0.659 401 R N 1.416 121.921 120.500 0.009 0.000 2.316 401 R HA -0.053 4.288 4.340 0.002 0.000 0.232 401 R C 0.347 176.644 176.300 -0.004 0.000 1.137 401 R CA 1.455 57.559 56.100 0.007 0.000 1.012 401 R CB 0.066 30.375 30.300 0.015 0.000 0.859 401 R HN 0.294 nan 8.270 nan 0.000 0.474 402 K N -4.296 116.095 120.400 -0.015 0.000 2.976 402 K HA 0.249 4.570 4.320 0.002 0.000 0.307 402 K C -1.346 175.202 176.600 -0.086 0.000 2.984 402 K CA 0.284 56.547 56.287 -0.041 0.000 1.568 402 K CB -0.159 32.323 32.500 -0.031 0.000 3.269 402 K HN 0.007 nan 8.250 nan 0.000 0.369 403 A N -0.129 122.644 122.820 -0.079 0.000 2.511 403 A HA 0.760 5.081 4.320 0.002 0.000 0.293 403 A C -1.302 176.264 177.584 -0.029 0.000 1.098 403 A CA -0.094 51.842 52.037 -0.168 0.000 0.643 403 A CB 0.925 19.728 19.000 -0.329 0.000 1.302 403 A HN 0.630 nan 8.150 nan 0.000 0.446 404 F N -0.878 118.835 119.950 -0.395 0.000 3.401 404 F HA -0.022 4.506 4.527 0.002 0.000 0.399 404 F C 1.119 176.622 175.800 -0.495 0.000 1.065 404 F CA 0.370 58.203 58.000 -0.279 0.000 0.629 404 F CB -0.110 38.936 39.000 0.077 0.000 1.898 404 F HN 0.586 nan 8.300 nan 0.000 0.437 405 L N 0.318 121.188 121.223 -0.588 0.000 2.456 405 L HA 0.061 4.402 4.340 0.002 0.000 0.224 405 L C 0.380 177.183 176.870 -0.112 0.000 1.148 405 L CA 1.855 56.417 54.840 -0.464 0.000 0.825 405 L CB -2.409 39.366 42.059 -0.473 0.000 0.937 405 L HN 0.370 nan 8.230 nan 0.000 0.450 406 H N -1.407 117.581 119.070 -0.137 0.000 3.262 406 H HA 0.016 4.573 4.556 0.002 0.000 0.270 406 H C 0.552 175.849 175.328 -0.051 0.000 1.431 406 H CA 0.120 56.095 56.048 -0.123 0.000 1.237 406 H CB -0.336 29.306 29.762 -0.200 0.000 1.443 406 H HN 0.519 nan 8.280 nan 0.000 0.609 407 W N -1.245 120.002 121.300 -0.089 0.000 1.952 407 W HA 0.004 4.665 4.660 0.002 0.000 0.236 407 W C 0.095 176.404 176.519 -0.350 0.000 0.880 407 W CA -0.362 56.855 57.345 -0.213 0.000 1.095 407 W CB 0.740 30.045 29.460 -0.258 0.000 0.933 407 W HN 0.302 nan 8.180 nan 0.000 0.553 408 Y N -0.220 120.220 120.300 0.233 0.000 2.539 408 Y HA -0.004 4.547 4.550 0.002 0.000 0.284 408 Y C 2.472 178.358 175.900 -0.024 0.000 1.134 408 Y CA 1.488 59.627 58.100 0.065 0.000 1.251 408 Y CB -0.934 37.511 38.460 -0.025 0.000 1.260 408 Y HN -0.326 nan 8.280 nan 0.000 0.528 409 T N -0.302 114.314 114.554 0.102 0.000 2.792 409 T HA -0.262 4.089 4.350 0.002 0.000 0.268 409 T C 2.283 176.999 174.700 0.028 0.000 1.059 409 T CA 1.380 63.494 62.100 0.023 0.000 1.136 409 T CB -0.998 67.899 68.868 0.048 0.000 0.846 409 T HN 0.571 nan 8.240 nan 0.000 0.489 410 G N 1.515 110.360 108.800 0.075 0.000 2.513 410 G HA2 -0.197 3.764 3.960 0.002 0.000 0.219 410 G HA3 -0.197 3.764 3.960 0.002 0.000 0.219 410 G C 0.492 175.407 174.900 0.026 0.000 1.160 410 G CA 0.583 45.720 45.100 0.062 0.000 0.767 410 G HN 0.491 nan 8.290 nan 0.000 0.571 411 E N 0.350 120.564 120.200 0.023 0.000 2.028 411 E HA 0.475 4.827 4.350 0.002 0.000 0.266 411 E C 1.114 177.664 176.600 -0.084 0.000 0.962 411 E CA 0.290 56.687 56.400 -0.005 0.000 0.784 411 E CB 0.653 30.371 29.700 0.031 0.000 1.114 411 E HN 0.347 nan 8.360 nan 0.000 0.414 412 G N 3.677 112.430 108.800 -0.078 0.000 2.700 412 G HA2 -0.455 3.507 3.960 0.002 0.000 0.350 412 G HA3 -0.455 3.507 3.960 0.002 0.000 0.350 412 G C 0.928 175.723 174.900 -0.175 0.000 1.250 412 G CA 0.689 45.715 45.100 -0.123 0.000 0.978 412 G HN 0.646 nan 8.290 nan 0.000 0.551 413 M N 0.176 119.594 119.600 -0.303 0.000 2.763 413 M HA -0.167 4.314 4.480 0.002 0.000 0.178 413 M C 0.350 176.521 176.300 -0.214 0.000 0.620 413 M CA 1.376 56.486 55.300 -0.316 0.000 0.594 413 M CB -1.735 30.654 32.600 -0.352 0.000 2.167 413 M HN 0.670 nan 8.290 nan 0.000 0.512 414 D N 1.556 121.878 120.400 -0.130 0.000 2.474 414 D HA 0.003 4.644 4.640 0.002 0.000 0.232 414 D C 0.994 177.243 176.300 -0.086 0.000 1.177 414 D CA 1.338 55.288 54.000 -0.083 0.000 0.876 414 D CB 0.518 41.291 40.800 -0.046 0.000 1.208 414 D HN 0.437 nan 8.370 nan 0.000 0.464 415 E N 0.010 120.173 120.200 -0.061 0.000 3.439 415 E HA -0.381 3.970 4.350 0.002 0.000 0.385 415 E C 0.872 177.446 176.600 -0.044 0.000 1.557 415 E CA 2.022 58.398 56.400 -0.041 0.000 1.684 415 E CB -0.393 29.302 29.700 -0.010 0.000 1.677 415 E HN 0.452 nan 8.360 nan 0.000 0.455 416 M N -0.025 119.584 119.600 0.014 0.000 2.005 416 M HA -0.097 4.384 4.480 0.002 0.000 0.087 416 M C 1.576 177.931 176.300 0.092 0.000 0.900 416 M CA 2.129 57.477 55.300 0.080 0.000 0.339 416 M CB -0.464 32.183 32.600 0.079 0.000 0.470 416 M HN 0.749 nan 8.290 nan 0.000 0.251 417 E N -1.909 118.371 120.200 0.133 0.000 3.680 417 E HA -0.260 4.091 4.350 0.002 0.000 0.309 417 E C 0.586 177.432 176.600 0.410 0.000 0.793 417 E CA 2.041 58.547 56.400 0.178 0.000 1.083 417 E CB -1.602 28.140 29.700 0.069 0.000 1.548 417 E HN 0.625 nan 8.360 nan 0.000 0.456 418 F N -1.950 118.090 119.950 0.150 0.000 2.856 418 F HA 0.232 4.760 4.527 0.002 0.000 0.338 418 F C 1.477 177.497 175.800 0.367 0.000 1.100 418 F CA 0.398 58.609 58.000 0.351 0.000 1.150 418 F CB 0.882 40.144 39.000 0.437 0.000 1.101 418 F HN 0.212 nan 8.300 nan 0.000 0.548 419 T N -3.159 111.604 114.554 0.348 0.000 2.987 419 T HA -0.001 4.350 4.350 0.002 0.000 0.248 419 T C 1.324 176.091 174.700 0.112 0.000 0.997 419 T CA 0.088 62.317 62.100 0.216 0.000 1.013 419 T CB 0.135 69.104 68.868 0.168 0.000 1.077 419 T HN 0.120 nan 8.240 nan 0.000 0.483 420 E N 1.421 121.683 120.200 0.103 0.000 2.358 420 E HA 0.191 4.542 4.350 0.002 0.000 0.195 420 E C 1.990 178.605 176.600 0.024 0.000 1.010 420 E CA 0.610 57.046 56.400 0.059 0.000 0.856 420 E CB -0.087 29.654 29.700 0.069 0.000 0.795 420 E HN 0.565 nan 8.360 nan 0.000 0.504 421 A N 0.342 123.173 122.820 0.018 0.000 2.095 421 A HA 0.009 4.331 4.320 0.002 0.000 0.212 421 A C 1.827 179.296 177.584 -0.191 0.000 1.162 421 A CA 0.475 52.449 52.037 -0.105 0.000 0.753 421 A CB -0.000 18.912 19.000 -0.146 0.000 0.840 421 A HN 0.250 nan 8.150 nan 0.000 0.468 422 E N -0.320 119.827 120.200 -0.089 0.000 2.318 422 E HA 0.012 4.363 4.350 0.002 0.000 0.193 422 E C 0.876 177.442 176.600 -0.056 0.000 0.998 422 E CA 0.556 56.903 56.400 -0.088 0.000 0.859 422 E CB 0.103 29.863 29.700 0.100 0.000 0.812 422 E HN 0.396 nan 8.360 nan 0.000 0.492 423 S N 0.066 115.751 115.700 -0.025 0.000 3.149 423 S HA 0.174 4.645 4.470 0.002 0.000 0.228 423 S C -0.051 174.526 174.600 -0.039 0.000 1.393 423 S CA -0.010 58.178 58.200 -0.021 0.000 1.224 423 S CB -0.609 62.594 63.200 0.005 0.000 1.112 423 S HN 0.405 nan 8.310 nan 0.000 0.502 424 N N 0.672 119.326 118.700 -0.076 0.000 2.734 424 N HA 0.040 4.781 4.740 0.002 0.000 0.364 424 N C 1.338 176.765 175.510 -0.139 0.000 0.794 424 N CA -0.117 52.885 53.050 -0.081 0.000 1.726 424 N CB -0.547 37.902 38.487 -0.062 0.000 0.886 424 N HN 0.302 nan 8.380 nan 0.000 1.702 425 M N 1.826 121.315 119.600 -0.184 0.000 2.260 425 M HA -0.103 4.378 4.480 0.002 0.000 0.261 425 M C 1.169 177.294 176.300 -0.291 0.000 1.066 425 M CA 1.594 56.725 55.300 -0.282 0.000 1.082 425 M CB -0.892 31.553 32.600 -0.260 0.000 1.388 425 M HN 0.327 nan 8.290 nan 0.000 0.419 426 N N 0.459 119.039 118.700 -0.201 0.000 2.244 426 N HA -0.157 4.584 4.740 0.002 0.000 0.183 426 N C 0.914 176.333 175.510 -0.151 0.000 1.016 426 N CA 1.373 54.327 53.050 -0.160 0.000 0.866 426 N CB -0.056 38.369 38.487 -0.103 0.000 0.980 426 N HN 0.379 nan 8.380 nan 0.000 0.430 427 D N 1.461 121.780 120.400 -0.134 0.000 2.156 427 D HA -0.178 4.463 4.640 0.002 0.000 0.190 427 D C 2.009 178.242 176.300 -0.112 0.000 0.998 427 D CA 0.768 54.706 54.000 -0.103 0.000 0.842 427 D CB -0.693 40.060 40.800 -0.079 0.000 0.974 427 D HN 0.053 nan 8.370 nan 0.000 0.447 428 L N 0.480 121.618 121.223 -0.142 0.000 2.274 428 L HA -0.279 4.062 4.340 0.002 0.000 0.220 428 L C 2.445 179.295 176.870 -0.033 0.000 1.088 428 L CA 1.082 55.886 54.840 -0.059 0.000 0.801 428 L CB -1.169 40.668 42.059 -0.370 0.000 0.891 428 L HN -0.006 nan 8.230 nan 0.000 0.444 429 V N -1.032 118.803 119.914 -0.133 0.000 2.215 429 V HA -0.392 3.730 4.120 0.002 0.000 0.249 429 V C 2.373 178.432 176.094 -0.058 0.000 1.054 429 V CA 2.246 64.485 62.300 -0.102 0.000 1.012 429 V CB -0.870 30.892 31.823 -0.100 0.000 0.639 429 V HN 0.543 nan 8.190 nan 0.000 0.448 430 S N -0.471 115.187 115.700 -0.069 0.000 2.378 430 S HA -0.248 4.223 4.470 0.002 0.000 0.221 430 S C 1.790 176.322 174.600 -0.112 0.000 1.037 430 S CA 1.753 59.906 58.200 -0.079 0.000 1.069 430 S CB -0.573 62.583 63.200 -0.073 0.000 1.006 430 S HN 0.673 nan 8.310 nan 0.000 0.423 431 E N 0.771 120.905 120.200 -0.110 0.000 2.054 431 E HA -0.255 4.096 4.350 0.002 0.000 0.225 431 E C 1.894 178.311 176.600 -0.305 0.000 1.048 431 E CA 1.913 58.196 56.400 -0.196 0.000 0.899 431 E CB -0.934 28.711 29.700 -0.093 0.000 0.801 431 E HN 0.582 nan 8.360 nan 0.000 0.495 432 Y N 1.527 121.673 120.300 -0.258 0.000 2.096 432 Y HA -0.236 4.315 4.550 0.002 0.000 0.278 432 Y C 2.690 178.411 175.900 -0.298 0.000 1.192 432 Y CA 1.868 59.793 58.100 -0.292 0.000 1.143 432 Y CB -0.413 37.934 38.460 -0.189 0.000 0.963 432 Y HN 0.109 nan 8.280 nan 0.000 0.505 433 Q N 0.276 120.046 119.800 -0.050 0.000 2.443 433 Q HA -0.195 4.146 4.340 0.002 0.000 0.213 433 Q C 1.631 177.555 176.000 -0.127 0.000 0.982 433 Q CA 1.221 56.983 55.803 -0.069 0.000 0.894 433 Q CB -0.384 28.318 28.738 -0.060 0.000 0.947 433 Q HN 0.689 nan 8.270 nan 0.000 0.480 434 Q N -1.290 118.332 119.800 -0.296 0.000 2.451 434 Q HA -0.063 4.278 4.340 0.002 0.000 0.206 434 Q C 0.347 176.262 176.000 -0.141 0.000 0.947 434 Q CA 0.628 56.244 55.803 -0.312 0.000 0.937 434 Q CB 0.361 28.828 28.738 -0.451 0.000 1.025 434 Q HN 0.443 nan 8.270 nan 0.000 0.511 435 Y N -1.496 118.796 120.300 -0.013 0.000 2.437 435 Y HA 0.125 4.676 4.550 0.002 0.000 0.266 435 Y C 2.053 178.056 175.900 0.171 0.000 1.077 435 Y CA -0.667 57.484 58.100 0.085 0.000 1.235 435 Y CB -0.234 38.399 38.460 0.289 0.000 1.303 435 Y HN -0.051 nan 8.280 nan 0.000 0.536 436 Q N 1.651 121.570 119.800 0.200 0.000 2.062 436 Q HA -0.155 4.186 4.340 0.002 0.000 0.209 436 Q C -0.263 175.834 176.000 0.161 0.000 0.996 436 Q CA 2.085 57.989 55.803 0.168 0.000 0.859 436 Q CB -0.585 28.206 28.738 0.088 0.000 0.920 436 Q HN 0.471 nan 8.270 nan 0.000 0.415 437 D N 0.000 120.468 120.400 0.113 0.000 6.856 437 D HA 0.000 4.641 4.640 0.002 0.000 0.175 437 D CA 0.000 54.050 54.000 0.082 0.000 0.868 437 D CB 0.000 40.853 40.800 0.088 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683