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 1yki_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 3 I N 0.284 120.845 120.570 -0.015 0.000 2.493 3 I HA -0.066 4.106 4.170 0.002 0.000 0.254 3 I C 1.572 177.681 176.117 -0.013 0.000 1.160 3 I CA 1.022 62.311 61.300 -0.017 0.000 1.445 3 I CB -0.301 37.689 38.000 -0.016 0.000 1.086 3 I HN 0.430 nan 8.210 nan 0.000 0.433 4 I N -0.319 120.246 120.570 -0.009 0.000 2.353 4 I HA -0.178 3.994 4.170 0.002 0.000 0.248 4 I C 2.480 178.593 176.117 -0.007 0.000 1.119 4 I CA 1.026 62.322 61.300 -0.007 0.000 1.417 4 I CB -1.627 36.371 38.000 -0.004 0.000 1.078 4 I HN 0.166 nan 8.210 nan 0.000 0.421 5 S N 1.114 116.809 115.700 -0.008 0.000 2.370 5 S HA -0.133 4.338 4.470 0.002 0.000 0.226 5 S C 2.283 176.878 174.600 -0.009 0.000 1.033 5 S CA 1.259 59.455 58.200 -0.008 0.000 1.011 5 S CB -0.587 62.608 63.200 -0.008 0.000 0.852 5 S HN 0.264 nan 8.310 nan 0.000 0.457 6 V N 2.151 122.057 119.914 -0.013 0.000 2.295 6 V HA -0.220 3.901 4.120 0.002 0.000 0.246 6 V C 2.717 178.801 176.094 -0.017 0.000 1.049 6 V CA 1.757 64.046 62.300 -0.018 0.000 1.024 6 V CB -1.306 30.500 31.823 -0.028 0.000 0.648 6 V HN 0.569 nan 8.190 nan 0.000 0.447 7 A N -0.456 122.355 122.820 -0.015 0.000 1.933 7 A HA -0.113 4.208 4.320 0.002 0.000 0.218 7 A C 2.148 179.729 177.584 -0.006 0.000 1.175 7 A CA 1.661 53.691 52.037 -0.012 0.000 0.628 7 A CB -0.474 18.521 19.000 -0.009 0.000 0.814 7 A HN 0.534 nan 8.150 nan 0.000 0.444 8 L N -1.756 119.464 121.223 -0.005 0.000 2.418 8 L HA 0.016 4.357 4.340 0.002 0.000 0.218 8 L C 2.080 178.949 176.870 -0.002 0.000 1.125 8 L CA 0.931 55.770 54.840 -0.003 0.000 0.835 8 L CB -0.053 42.004 42.059 -0.004 0.000 0.953 8 L HN 0.281 nan 8.230 nan 0.000 0.454 9 K N -0.157 120.242 120.400 -0.000 0.000 2.367 9 K HA 0.103 4.424 4.320 0.002 0.000 0.195 9 K C 0.580 177.197 176.600 0.027 0.000 1.060 9 K CA -0.277 56.012 56.287 0.003 0.000 1.022 9 K CB 0.508 33.009 32.500 0.001 0.000 0.894 9 K HN 0.249 nan 8.250 nan 0.000 0.540 10 R N 1.638 122.152 120.500 0.023 0.000 2.707 10 R HA 0.144 4.486 4.340 0.002 0.000 0.270 10 R C -0.037 176.313 176.300 0.083 0.000 1.083 10 R CA -0.253 55.866 56.100 0.032 0.000 1.182 10 R CB 0.205 30.487 30.300 -0.029 0.000 1.084 10 R HN 0.046 nan 8.270 nan 0.000 0.528 11 H N -1.933 117.077 119.070 -0.099 0.000 2.981 11 H HA 0.269 4.826 4.556 0.002 0.000 0.327 11 H C -1.555 173.702 175.328 -0.118 0.000 1.342 11 H CA -1.045 54.935 56.048 -0.113 0.000 1.123 11 H CB 1.209 30.878 29.762 -0.156 0.000 1.851 11 H HN 0.562 nan 8.280 nan 0.000 0.531 12 S N 1.369 116.952 115.700 -0.195 0.000 2.422 12 S HA 0.179 4.650 4.470 0.002 0.000 0.283 12 S C -0.091 174.323 174.600 -0.310 0.000 1.163 12 S CA -0.245 57.818 58.200 -0.228 0.000 1.054 12 S CB 0.072 63.227 63.200 -0.074 0.000 0.967 12 S HN 0.512 nan 8.310 nan 0.000 0.499 13 T N 4.779 119.046 114.554 -0.479 0.000 2.870 13 T HA 0.127 4.479 4.350 0.002 0.000 0.300 13 T C 1.147 175.635 174.700 -0.353 0.000 0.989 13 T CA -0.299 61.500 62.100 -0.502 0.000 1.139 13 T CB 0.442 68.837 68.868 -0.788 0.000 0.920 13 T HN 0.385 nan 8.240 nan 0.000 0.537 14 K N 1.214 121.412 120.400 -0.337 0.000 2.354 14 K HA 0.424 4.745 4.320 0.002 0.000 0.194 14 K C 0.328 176.862 176.600 -0.111 0.000 1.038 14 K CA 0.054 56.204 56.287 -0.228 0.000 1.052 14 K CB 0.876 33.098 32.500 -0.463 0.000 0.861 14 K HN 0.630 nan 8.250 nan 0.000 0.535 15 A N 0.769 123.465 122.820 -0.207 0.000 2.513 15 A HA 0.652 4.974 4.320 0.002 0.000 0.296 15 A C -1.468 176.004 177.584 -0.187 0.000 1.052 15 A CA -0.712 51.289 52.037 -0.060 0.000 0.714 15 A CB 0.641 19.662 19.000 0.036 0.000 1.279 15 A HN 0.020 nan 8.150 nan 0.000 0.397 16 F N 1.092 121.089 119.950 0.080 0.000 2.458 16 F HA 0.429 4.957 4.527 0.002 0.000 0.330 16 F C 0.530 176.370 175.800 0.067 0.000 1.082 16 F CA -0.250 57.798 58.000 0.079 0.000 0.995 16 F CB 1.568 40.604 39.000 0.060 0.000 1.170 16 F HN 0.578 nan 8.300 nan 0.000 0.478 17 D N 1.923 122.468 120.400 0.242 0.000 2.336 17 D HA 0.235 4.877 4.640 0.002 0.000 0.249 17 D C 0.701 177.096 176.300 0.158 0.000 1.213 17 D CA 0.099 54.188 54.000 0.149 0.000 0.870 17 D CB 1.518 42.368 40.800 0.085 0.000 1.076 17 D HN 0.652 nan 8.370 nan 0.000 0.483 18 A N 3.003 125.895 122.820 0.120 0.000 2.172 18 A HA -0.110 4.212 4.320 0.002 0.000 0.216 18 A C 1.945 179.568 177.584 0.064 0.000 1.154 18 A CA 1.260 53.350 52.037 0.087 0.000 0.701 18 A CB -0.226 18.814 19.000 0.067 0.000 0.789 18 A HN 0.558 nan 8.150 nan 0.000 0.465 19 S N -0.833 114.902 115.700 0.059 0.000 2.528 19 S HA 0.123 4.594 4.470 0.002 0.000 0.219 19 S C 0.620 175.248 174.600 0.047 0.000 0.985 19 S CA -0.026 58.199 58.200 0.040 0.000 0.914 19 S CB -0.068 63.146 63.200 0.024 0.000 0.776 19 S HN 0.453 nan 8.310 nan 0.000 0.526 20 K N 2.057 122.505 120.400 0.079 0.000 2.263 20 K HA 0.396 4.717 4.320 0.002 0.000 0.272 20 K C -0.612 176.094 176.600 0.176 0.000 1.033 20 K CA -0.527 55.822 56.287 0.102 0.000 0.884 20 K CB 0.932 33.495 32.500 0.105 0.000 1.107 20 K HN 0.098 nan 8.250 nan 0.000 0.460 21 K N 2.234 122.720 120.400 0.143 0.000 2.166 21 K HA 0.373 4.694 4.320 0.002 0.000 0.245 21 K C -0.024 176.675 176.600 0.165 0.000 0.967 21 K CA -1.207 55.171 56.287 0.152 0.000 0.863 21 K CB 1.239 33.806 32.500 0.111 0.000 1.107 21 K HN 0.222 nan 8.250 nan 0.000 0.436 22 L N 1.474 122.770 121.223 0.123 0.000 2.461 22 L HA 0.052 4.393 4.340 0.002 0.000 0.272 22 L C 1.001 177.885 176.870 0.022 0.000 1.197 22 L CA 0.565 55.409 54.840 0.007 0.000 0.836 22 L CB 0.077 41.982 42.059 -0.256 0.000 1.105 22 L HN 0.764 nan 8.230 nan 0.000 0.477 23 T N 0.394 114.950 114.554 0.003 0.000 2.860 23 T HA 0.196 4.548 4.350 0.002 0.000 0.299 23 T C -1.779 172.904 174.700 -0.027 0.000 1.045 23 T CA -1.332 60.766 62.100 -0.002 0.000 1.071 23 T CB 0.507 69.372 68.868 -0.006 0.000 0.985 23 T HN 0.463 nan 8.240 nan 0.000 0.537 24 P HA -0.166 nan 4.420 nan 0.000 0.216 24 P C 1.524 178.801 177.300 -0.038 0.000 1.154 24 P CA 1.343 64.434 63.100 -0.014 0.000 0.865 24 P CB 0.075 31.774 31.700 -0.002 0.000 0.789 25 E N 0.079 120.256 120.200 -0.038 0.000 2.051 25 E HA -0.244 4.107 4.350 0.002 0.000 0.192 25 E C 2.092 178.650 176.600 -0.070 0.000 0.991 25 E CA 1.645 58.018 56.400 -0.046 0.000 0.799 25 E CB -0.830 28.847 29.700 -0.038 0.000 0.748 25 E HN 0.227 nan 8.360 nan 0.000 0.449 26 Q N -0.388 119.362 119.800 -0.083 0.000 2.124 26 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 26 Q C 2.200 178.095 176.000 -0.174 0.000 0.977 26 Q CA 1.499 57.229 55.803 -0.121 0.000 0.850 26 Q CB -0.248 28.419 28.738 -0.118 0.000 0.901 26 Q HN 0.447 nan 8.270 nan 0.000 0.429 27 A N 0.639 123.336 122.820 -0.204 0.000 1.933 27 A HA -0.216 4.105 4.320 0.002 0.000 0.218 27 A C 1.909 179.415 177.584 -0.130 0.000 1.175 27 A CA 1.544 53.426 52.037 -0.259 0.000 0.628 27 A CB -0.295 18.586 19.000 -0.197 0.000 0.814 27 A HN 0.187 nan 8.150 nan 0.000 0.444 28 E N 0.055 120.202 120.200 -0.088 0.000 2.072 28 E HA -0.127 4.225 4.350 0.002 0.000 0.190 28 E C 2.197 178.756 176.600 -0.068 0.000 0.982 28 E CA 1.346 57.709 56.400 -0.062 0.000 0.803 28 E CB -0.329 29.344 29.700 -0.045 0.000 0.755 28 E HN 0.721 nan 8.360 nan 0.000 0.453 29 Q N -0.083 119.667 119.800 -0.082 0.000 2.084 29 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 29 Q C 2.419 178.372 176.000 -0.079 0.000 0.978 29 Q CA 1.774 57.526 55.803 -0.084 0.000 0.844 29 Q CB -0.413 28.267 28.738 -0.096 0.000 0.898 29 Q HN 0.537 nan 8.270 nan 0.000 0.426 30 I N -1.588 118.931 120.570 -0.085 0.000 2.394 30 I HA -0.205 3.967 4.170 0.002 0.000 0.251 30 I C 1.763 177.884 176.117 0.006 0.000 1.136 30 I CA 1.283 62.584 61.300 0.001 0.000 1.425 30 I CB -0.248 37.778 38.000 0.044 0.000 1.079 30 I HN -0.027 nan 8.210 nan 0.000 0.425 31 K N 1.083 121.434 120.400 -0.081 0.000 2.097 31 K HA -0.085 4.237 4.320 0.002 0.000 0.206 31 K C 2.134 178.665 176.600 -0.116 0.000 1.049 31 K CA 2.024 58.220 56.287 -0.151 0.000 0.933 31 K CB -0.378 32.056 32.500 -0.110 0.000 0.717 31 K HN 0.386 nan 8.250 nan 0.000 0.442 32 T N 2.165 116.699 114.554 -0.032 0.000 2.746 32 T HA -0.099 4.253 4.350 0.002 0.000 0.267 32 T C 1.894 176.642 174.700 0.080 0.000 1.039 32 T CA 1.003 63.138 62.100 0.060 0.000 1.142 32 T CB -0.187 68.682 68.868 0.002 0.000 0.866 32 T HN 0.105 nan 8.240 nan 0.000 0.444 33 L N 0.390 121.623 121.223 0.015 0.000 2.042 33 L HA -0.097 4.245 4.340 0.002 0.000 0.210 33 L C 2.480 179.328 176.870 -0.037 0.000 1.076 33 L CA 1.217 56.084 54.840 0.044 0.000 0.749 33 L CB -0.623 41.485 42.059 0.083 0.000 0.893 33 L HN 0.265 nan 8.230 nan 0.000 0.432 34 L N -0.773 120.292 121.223 -0.263 0.000 2.017 34 L HA -0.268 4.074 4.340 0.002 0.000 0.208 34 L C 2.718 179.195 176.870 -0.655 0.000 1.073 34 L CA 1.477 55.814 54.840 -0.839 0.000 0.745 34 L CB -0.556 40.520 42.059 -1.637 0.000 0.894 34 L HN 0.374 nan 8.230 nan 0.000 0.432 35 Q N -0.525 119.083 119.800 -0.320 0.000 2.084 35 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 35 Q C 1.761 177.715 176.000 -0.077 0.000 0.978 35 Q CA 1.757 57.498 55.803 -0.103 0.000 0.844 35 Q CB -0.039 28.665 28.738 -0.058 0.000 0.898 35 Q HN 0.503 nan 8.270 nan 0.000 0.426 36 Y N 0.174 120.483 120.300 0.014 0.000 2.466 36 Y HA 0.214 4.765 4.550 0.002 0.000 0.272 36 Y C 0.760 176.720 175.900 0.099 0.000 1.169 36 Y CA -0.122 58.018 58.100 0.067 0.000 1.285 36 Y CB 0.627 39.102 38.460 0.024 0.000 1.078 36 Y HN -0.017 nan 8.280 nan 0.000 0.523 37 S N 2.510 118.309 115.700 0.165 0.000 2.558 37 S HA 0.036 4.507 4.470 0.002 0.000 0.291 37 S C -2.022 172.775 174.600 0.329 0.000 1.306 37 S CA -1.285 57.026 58.200 0.185 0.000 1.056 37 S CB 0.257 63.480 63.200 0.039 0.000 0.836 37 S HN 0.109 nan 8.310 nan 0.000 0.504 38 P HA 0.363 nan 4.420 nan 0.000 0.275 38 P C -1.143 176.335 177.300 0.298 0.000 1.266 38 P CA -0.458 62.781 63.100 0.232 0.000 0.793 38 P CB 0.827 32.615 31.700 0.147 0.000 1.074 39 S N -2.229 113.558 115.700 0.146 0.000 2.578 39 S HA 0.298 4.769 4.470 0.002 0.000 0.272 39 S C -0.578 173.999 174.600 -0.038 0.000 1.145 39 S CA -0.868 57.351 58.200 0.032 0.000 0.835 39 S CB 0.528 63.612 63.200 -0.193 0.000 1.104 39 S HN 0.493 nan 8.310 nan 0.000 0.458 40 S N 2.028 117.682 115.700 -0.076 0.000 2.596 40 S HA 0.326 4.798 4.470 0.002 0.000 0.298 40 S C 1.338 175.941 174.600 0.005 0.000 1.255 40 S CA 1.251 59.442 58.200 -0.015 0.000 1.083 40 S CB -1.227 62.045 63.200 0.120 0.000 0.837 40 S HN 2.531 nan 8.310 nan 0.000 0.499 41 T N 1.782 116.340 114.554 0.007 0.000 5.060 41 T HA -0.323 4.029 4.350 0.002 0.000 0.309 41 T C 0.400 175.127 174.700 0.045 0.000 1.248 41 T CA 1.583 63.722 62.100 0.064 0.000 2.322 41 T CB -2.801 66.187 68.868 0.199 0.000 1.982 41 T HN 1.442 nan 8.240 nan 0.000 0.955 42 N N -0.208 118.489 118.700 -0.006 0.000 2.725 42 N HA -0.243 4.498 4.740 0.002 0.000 0.249 42 N C 1.075 176.531 175.510 -0.090 0.000 1.103 42 N CA 1.926 54.954 53.050 -0.037 0.000 0.707 42 N CB -1.477 37.008 38.487 -0.002 0.000 1.043 42 N HN 1.244 nan 8.380 nan 0.000 0.553 43 S N -0.949 114.674 115.700 -0.128 0.000 2.447 43 S HA -0.143 4.329 4.470 0.002 0.000 0.233 43 S C 0.697 175.181 174.600 -0.193 0.000 1.006 43 S CA 1.081 59.218 58.200 -0.105 0.000 0.957 43 S CB -0.207 62.890 63.200 -0.172 0.000 0.773 43 S HN 0.513 nan 8.310 nan 0.000 0.507 44 Q N 1.397 120.820 119.800 -0.627 0.000 2.431 44 Q HA -0.110 4.232 4.340 0.002 0.000 0.344 44 Q C -2.310 173.004 176.000 -1.142 0.000 1.384 44 Q CA 0.506 55.477 55.803 -1.386 0.000 0.984 44 Q CB -1.478 26.890 28.738 -0.617 0.000 1.204 44 Q HN 0.586 nan 8.270 nan 0.000 0.392 45 P HA 0.069 nan 4.420 nan 0.000 0.212 45 P C -1.033 176.090 177.300 -0.295 0.000 1.816 45 P CA 0.220 62.981 63.100 -0.566 0.000 0.944 45 P CB -0.672 30.704 31.700 -0.541 0.000 1.896 46 W N -0.391 120.836 121.300 -0.121 0.000 3.118 46 W HA 0.687 5.349 4.660 0.002 0.000 0.328 46 W C -1.815 174.440 176.519 -0.439 0.000 1.239 46 W CA -1.462 55.720 57.345 -0.272 0.000 1.176 46 W CB 0.244 29.477 29.460 -0.379 0.000 1.433 46 W HN 0.009 nan 8.180 nan 0.000 0.562 47 H N 0.232 118.957 119.070 -0.576 0.000 2.894 47 H HA 0.693 5.250 4.556 0.002 0.000 0.367 47 H C -1.803 172.902 175.328 -1.038 0.000 1.144 47 H CA -1.088 54.444 56.048 -0.860 0.000 1.180 47 H CB 1.526 30.612 29.762 -1.127 0.000 1.758 47 H HN 0.292 nan 8.280 nan 0.000 0.541 48 F N 4.026 123.566 119.950 -0.682 0.000 2.495 48 F HA 0.471 4.999 4.527 0.002 0.000 0.327 48 F C -0.401 175.086 175.800 -0.521 0.000 1.103 48 F CA -0.806 56.813 58.000 -0.635 0.000 0.949 48 F CB 1.277 39.832 39.000 -0.741 0.000 1.142 48 F HN 0.272 nan 8.300 nan 0.000 0.457 49 I N 3.450 123.844 120.570 -0.293 0.000 2.362 49 I HA 0.413 4.584 4.170 0.002 0.000 0.289 49 I C -0.960 174.978 176.117 -0.298 0.000 0.994 49 I CA -0.880 60.230 61.300 -0.316 0.000 1.158 49 I CB 1.653 39.337 38.000 -0.527 0.000 1.315 49 I HN 0.242 nan 8.210 nan 0.000 0.451 50 V N 6.199 125.979 119.914 -0.224 0.000 2.313 50 V HA 0.506 4.627 4.120 0.002 0.000 0.278 50 V C 0.414 176.421 176.094 -0.145 0.000 1.017 50 V CA -0.555 61.639 62.300 -0.177 0.000 0.823 50 V CB 1.224 32.973 31.823 -0.123 0.000 1.010 50 V HN 0.808 nan 8.190 nan 0.000 0.443 51 A N 3.712 126.437 122.820 -0.159 0.000 2.252 51 A HA 0.650 4.972 4.320 0.002 0.000 0.309 51 A C 0.864 178.316 177.584 -0.220 0.000 1.285 51 A CA 0.181 52.133 52.037 -0.140 0.000 0.900 51 A CB 0.815 19.756 19.000 -0.097 0.000 1.157 51 A HN 1.023 nan 8.150 nan 0.000 0.536 52 S N 0.856 116.396 115.700 -0.268 0.000 2.649 52 S HA 0.112 4.583 4.470 0.002 0.000 0.246 52 S C 0.827 175.277 174.600 -0.250 0.000 1.057 52 S CA 0.580 58.512 58.200 -0.446 0.000 1.051 52 S CB -0.549 62.178 63.200 -0.788 0.000 1.018 52 S HN 1.063 nan 8.310 nan 0.000 0.569 53 T N 0.317 114.784 114.554 -0.144 0.000 2.874 53 T HA 0.445 4.796 4.350 0.002 0.000 0.281 53 T C 0.817 175.477 174.700 -0.067 0.000 0.994 53 T CA -0.509 61.540 62.100 -0.086 0.000 1.015 53 T CB 0.901 69.739 68.868 -0.051 0.000 1.028 53 T HN -0.054 nan 8.240 nan 0.000 0.523 54 E N 1.101 121.273 120.200 -0.046 0.000 2.110 54 E HA -0.123 4.228 4.350 0.002 0.000 0.193 54 E C 1.960 178.546 176.600 -0.023 0.000 0.988 54 E CA 1.396 57.776 56.400 -0.033 0.000 0.804 54 E CB -0.201 29.486 29.700 -0.022 0.000 0.745 54 E HN 0.808 nan 8.360 nan 0.000 0.458 55 E N 0.216 120.405 120.200 -0.020 0.000 2.072 55 E HA -0.094 4.257 4.350 0.002 0.000 0.191 55 E C 2.162 178.762 176.600 -0.001 0.000 0.985 55 E CA 1.218 57.610 56.400 -0.013 0.000 0.801 55 E CB -0.648 29.044 29.700 -0.014 0.000 0.750 55 E HN 0.329 nan 8.360 nan 0.000 0.452 56 G N 1.116 109.920 108.800 0.007 0.000 2.421 56 G HA2 -0.292 3.669 3.960 0.002 0.000 0.216 56 G HA3 -0.292 3.669 3.960 0.002 0.000 0.216 56 G C 1.409 176.343 174.900 0.056 0.000 1.171 56 G CA 0.841 45.973 45.100 0.052 0.000 0.775 56 G HN 0.150 nan 8.290 nan 0.000 0.543 57 K N 0.614 121.011 120.400 -0.006 0.000 2.097 57 K HA 0.113 4.434 4.320 0.002 0.000 0.206 57 K C 2.858 179.461 176.600 0.005 0.000 1.049 57 K CA 0.943 57.218 56.287 -0.019 0.000 0.933 57 K CB -0.184 32.281 32.500 -0.057 0.000 0.717 57 K HN 0.266 nan 8.250 nan 0.000 0.442 58 A N 1.412 124.235 122.820 0.004 0.000 1.933 58 A HA -0.170 4.151 4.320 0.002 0.000 0.218 58 A C 2.006 179.598 177.584 0.014 0.000 1.175 58 A CA 1.306 53.347 52.037 0.005 0.000 0.628 58 A CB -0.336 18.661 19.000 -0.005 0.000 0.814 58 A HN 0.187 nan 8.150 nan 0.000 0.444 59 R N -0.730 119.782 120.500 0.020 0.000 2.081 59 R HA -0.083 4.258 4.340 0.002 0.000 0.235 59 R C 2.018 178.378 176.300 0.100 0.000 1.131 59 R CA 1.506 57.605 56.100 -0.002 0.000 0.960 59 R CB -0.523 29.729 30.300 -0.080 0.000 0.856 59 R HN 0.396 nan 8.270 nan 0.000 0.436 60 V N 0.871 120.890 119.914 0.175 0.000 2.358 60 V HA -0.186 3.936 4.120 0.002 0.000 0.246 60 V C 2.305 178.439 176.094 0.066 0.000 1.047 60 V CA 1.859 64.250 62.300 0.153 0.000 1.035 60 V CB -0.596 31.250 31.823 0.038 0.000 0.658 60 V HN 0.396 nan 8.190 nan 0.000 0.452 61 A N -0.518 122.327 122.820 0.043 0.000 2.121 61 A HA -0.173 4.149 4.320 0.002 0.000 0.218 61 A C 2.192 179.812 177.584 0.059 0.000 1.154 61 A CA 1.284 53.345 52.037 0.040 0.000 0.679 61 A CB -0.448 18.567 19.000 0.027 0.000 0.795 61 A HN 0.552 nan 8.150 nan 0.000 0.458 62 K N 0.526 120.960 120.400 0.058 0.000 2.211 62 K HA -0.145 4.176 4.320 0.002 0.000 0.204 62 K C 2.161 178.821 176.600 0.101 0.000 1.047 62 K CA 1.528 57.851 56.287 0.060 0.000 0.935 62 K CB -0.188 32.334 32.500 0.036 0.000 0.728 62 K HN 0.690 nan 8.250 nan 0.000 0.452 63 S N 0.500 116.280 115.700 0.133 0.000 2.481 63 S HA -0.002 4.470 4.470 0.002 0.000 0.231 63 S C 1.327 176.073 174.600 0.243 0.000 0.996 63 S CA 0.485 58.810 58.200 0.209 0.000 0.942 63 S CB 0.037 63.399 63.200 0.269 0.000 0.768 63 S HN 0.203 nan 8.310 nan 0.000 0.520 64 A N 1.330 124.264 122.820 0.189 0.000 3.118 64 A HA 0.761 5.082 4.320 0.002 0.000 0.256 64 A C 0.508 178.206 177.584 0.190 0.000 1.667 64 A CA -0.132 52.037 52.037 0.219 0.000 1.338 64 A CB -1.073 18.019 19.000 0.155 0.000 1.127 64 A HN 0.738 nan 8.150 nan 0.000 0.634 65 A N -0.334 122.624 122.820 0.230 0.000 2.330 65 A HA 0.854 5.175 4.320 0.002 0.000 0.329 65 A C 1.160 178.791 177.584 0.079 0.000 1.135 65 A CA 0.178 52.292 52.037 0.127 0.000 0.817 65 A CB 0.372 19.439 19.000 0.112 0.000 1.269 65 A HN 2.228 nan 8.150 nan 0.000 0.469 66 G N 1.232 110.030 108.800 -0.004 0.000 2.629 66 G HA2 -0.357 3.604 3.960 0.002 0.000 0.313 66 G HA3 -0.357 3.604 3.960 0.002 0.000 0.313 66 G C 0.796 175.626 174.900 -0.117 0.000 1.217 66 G CA 0.674 45.732 45.100 -0.070 0.000 0.994 66 G HN 0.844 nan 8.290 nan 0.000 0.549 67 N N 0.267 118.818 118.700 -0.249 0.000 2.520 67 N HA -0.022 4.720 4.740 0.002 0.000 0.185 67 N C 1.467 176.870 175.510 -0.178 0.000 1.068 67 N CA 1.390 54.289 53.050 -0.251 0.000 0.911 67 N CB -0.189 38.075 38.487 -0.371 0.000 0.961 67 N HN 0.552 nan 8.380 nan 0.000 0.446 68 Y N -0.583 119.763 120.300 0.077 0.000 2.468 68 Y HA 0.171 4.723 4.550 0.002 0.000 0.268 68 Y C 1.899 177.849 175.900 0.084 0.000 1.177 68 Y CA -0.663 57.501 58.100 0.106 0.000 1.265 68 Y CB -0.530 37.999 38.460 0.116 0.000 1.103 68 Y HN -0.185 nan 8.280 nan 0.000 0.522 69 V N -0.416 119.554 119.914 0.094 0.000 2.594 69 V HA -0.273 3.849 4.120 0.002 0.000 0.253 69 V C 1.533 177.573 176.094 -0.090 0.000 1.069 69 V CA 1.853 64.119 62.300 -0.057 0.000 1.082 69 V CB -0.508 31.171 31.823 -0.240 0.000 0.680 69 V HN 0.304 nan 8.190 nan 0.000 0.469 70 F N 0.532 120.562 119.950 0.133 0.000 2.802 70 F HA 0.157 4.685 4.527 0.002 0.000 0.300 70 F C 1.851 177.738 175.800 0.146 0.000 1.168 70 F CA 0.454 58.531 58.000 0.128 0.000 1.433 70 F CB -0.365 38.705 39.000 0.117 0.000 1.115 70 F HN 0.283 nan 8.300 nan 0.000 0.582 71 N N -0.393 118.476 118.700 0.282 0.000 2.299 71 N HA -0.058 4.683 4.740 0.002 0.000 0.187 71 N C 1.885 177.495 175.510 0.167 0.000 1.099 71 N CA 0.202 53.387 53.050 0.225 0.000 0.867 71 N CB -0.026 38.589 38.487 0.214 0.000 0.974 71 N HN 0.385 nan 8.380 nan 0.000 0.477 72 E N 1.439 121.721 120.200 0.136 0.000 2.051 72 E HA -0.123 4.229 4.350 0.002 0.000 0.192 72 E C 1.538 178.193 176.600 0.091 0.000 0.991 72 E CA 0.897 57.352 56.400 0.092 0.000 0.799 72 E CB 0.229 29.960 29.700 0.052 0.000 0.748 72 E HN 0.166 nan 8.360 nan 0.000 0.449 73 R N 0.451 121.021 120.500 0.117 0.000 2.096 73 R HA -0.124 4.217 4.340 0.002 0.000 0.235 73 R C 2.317 178.712 176.300 0.159 0.000 1.127 73 R CA 1.199 57.376 56.100 0.128 0.000 0.968 73 R CB -0.210 30.181 30.300 0.151 0.000 0.861 73 R HN 0.156 nan 8.270 nan 0.000 0.440 74 K N 0.194 120.714 120.400 0.199 0.000 2.063 74 K HA -0.087 4.234 4.320 0.002 0.000 0.208 74 K C 2.159 178.794 176.600 0.058 0.000 1.048 74 K CA 1.560 58.011 56.287 0.273 0.000 0.928 74 K CB -0.079 32.599 32.500 0.295 0.000 0.713 74 K HN 0.136 nan 8.250 nan 0.000 0.442 75 M N 0.228 119.846 119.600 0.030 0.000 2.254 75 M HA -0.086 4.395 4.480 0.002 0.000 0.265 75 M C 1.925 178.191 176.300 -0.057 0.000 1.066 75 M CA 1.320 56.594 55.300 -0.044 0.000 1.123 75 M CB -0.107 32.482 32.600 -0.019 0.000 1.388 75 M HN 0.101 nan 8.290 nan 0.000 0.425 76 L N -0.502 120.716 121.223 -0.009 0.000 2.162 76 L HA -0.111 4.230 4.340 0.002 0.000 0.205 76 L C 1.557 178.418 176.870 -0.015 0.000 1.086 76 L CA 0.656 55.491 54.840 -0.007 0.000 0.778 76 L CB -0.379 41.693 42.059 0.022 0.000 0.928 76 L HN 0.217 nan 8.230 nan 0.000 0.446 77 D N 0.207 120.613 120.400 0.011 0.000 2.327 77 D HA 0.122 4.763 4.640 0.002 0.000 0.205 77 D C 1.025 177.313 176.300 -0.021 0.000 0.989 77 D CA 0.327 54.359 54.000 0.053 0.000 0.873 77 D CB 0.213 41.116 40.800 0.172 0.000 0.955 77 D HN 0.168 nan 8.370 nan 0.000 0.515 78 A N 0.455 123.105 122.820 -0.283 0.000 2.386 78 A HA 0.205 4.527 4.320 0.002 0.000 0.246 78 A C 1.645 179.087 177.584 -0.236 0.000 1.089 78 A CA 0.200 51.886 52.037 -0.585 0.000 0.790 78 A CB 0.734 19.043 19.000 -1.152 0.000 1.042 78 A HN 0.053 nan 8.150 nan 0.000 0.497 79 S N -0.293 115.327 115.700 -0.134 0.000 2.345 79 S HA -0.040 4.431 4.470 0.002 0.000 0.219 79 S C 0.478 175.064 174.600 -0.023 0.000 1.031 79 S CA 1.315 59.529 58.200 0.024 0.000 0.984 79 S CB -0.367 62.944 63.200 0.184 0.000 0.874 79 S HN 0.780 nan 8.310 nan 0.000 0.451 80 H N -0.780 118.203 119.070 -0.145 0.000 2.667 80 H HA 0.613 5.170 4.556 0.002 0.000 0.353 80 H C -1.339 173.898 175.328 -0.151 0.000 1.072 80 H CA -0.504 55.472 56.048 -0.121 0.000 1.214 80 H CB 1.851 31.563 29.762 -0.084 0.000 1.600 80 H HN 0.031 nan 8.280 nan 0.000 0.527 81 V N 4.470 124.334 119.914 -0.084 0.000 2.407 81 V HA 0.276 4.398 4.120 0.002 0.000 0.291 81 V C -0.445 175.564 176.094 -0.142 0.000 1.018 81 V CA -0.783 61.445 62.300 -0.119 0.000 0.842 81 V CB 1.637 33.373 31.823 -0.145 0.000 0.996 81 V HN 0.512 nan 8.190 nan 0.000 0.426 82 V N 5.910 125.737 119.914 -0.146 0.000 2.383 82 V HA 0.381 4.503 4.120 0.002 0.000 0.275 82 V C 0.039 175.979 176.094 -0.258 0.000 1.036 82 V CA -0.565 61.562 62.300 -0.288 0.000 0.889 82 V CB 1.717 33.240 31.823 -0.500 0.000 0.985 82 V HN 0.598 nan 8.190 nan 0.000 0.459 83 V N 5.883 125.606 119.914 -0.319 0.000 2.364 83 V HA 0.394 4.515 4.120 0.002 0.000 0.272 83 V C -0.265 175.679 176.094 -0.250 0.000 1.036 83 V CA -0.351 61.792 62.300 -0.262 0.000 0.880 83 V CB 0.758 32.384 31.823 -0.328 0.000 0.991 83 V HN 0.642 nan 8.190 nan 0.000 0.460 84 F N 3.662 123.490 119.950 -0.204 0.000 2.424 84 F HA 0.442 4.971 4.527 0.002 0.000 0.356 84 F C 0.621 176.345 175.800 -0.127 0.000 1.110 84 F CA -0.115 57.796 58.000 -0.148 0.000 1.161 84 F CB 0.771 39.668 39.000 -0.171 0.000 1.115 84 F HN 0.416 nan 8.300 nan 0.000 0.507 85 C N 2.697 121.974 119.300 -0.038 0.000 2.561 85 C HA 0.895 5.357 4.460 0.002 0.000 0.319 85 C C 0.168 175.204 174.990 0.078 0.000 1.198 85 C CA -0.974 58.055 59.018 0.018 0.000 1.665 85 C CB 0.903 28.610 27.740 -0.055 0.000 2.258 85 C HN 0.915 nan 8.230 nan 0.000 0.493 86 A N 1.965 124.868 122.820 0.138 0.000 2.337 86 A HA 0.686 5.007 4.320 0.002 0.000 0.331 86 A C -0.382 177.262 177.584 0.099 0.000 1.137 86 A CA -0.573 51.534 52.037 0.115 0.000 0.807 86 A CB 0.511 19.557 19.000 0.075 0.000 1.250 86 A HN 0.894 nan 8.150 nan 0.000 0.468 87 K N 0.239 120.592 120.400 -0.079 0.000 2.440 87 K HA 0.138 4.460 4.320 0.002 0.000 0.270 87 K C 1.136 177.599 176.600 -0.227 0.000 0.980 87 K CA 0.858 56.921 56.287 -0.373 0.000 0.953 87 K CB 0.409 32.552 32.500 -0.594 0.000 0.925 87 K HN 0.834 nan 8.250 nan 0.000 0.497 88 T N -1.700 112.705 114.554 -0.249 0.000 3.051 88 T HA 0.249 4.600 4.350 0.002 0.000 0.255 88 T C 0.416 175.057 174.700 -0.099 0.000 1.085 88 T CA -0.064 61.960 62.100 -0.128 0.000 1.109 88 T CB 0.365 69.171 68.868 -0.104 0.000 0.921 88 T HN 0.539 nan 8.240 nan 0.000 0.488 89 A N 0.872 123.607 122.820 -0.142 0.000 2.549 89 A HA 0.758 5.079 4.320 0.002 0.000 0.297 89 A C -1.127 176.401 177.584 -0.094 0.000 1.061 89 A CA -0.994 51.000 52.037 -0.072 0.000 0.690 89 A CB 1.463 20.435 19.000 -0.046 0.000 1.287 89 A HN 0.227 nan 8.150 nan 0.000 0.402 90 M N 3.448 123.049 119.600 0.001 0.000 2.077 90 M HA 0.336 4.817 4.480 0.002 0.000 0.348 90 M C -0.679 175.657 176.300 0.061 0.000 1.252 90 M CA -0.955 54.367 55.300 0.037 0.000 1.096 90 M CB -0.059 32.662 32.600 0.203 0.000 1.568 90 M HN 0.711 nan 8.290 nan 0.000 0.456 91 D N 2.245 122.678 120.400 0.056 0.000 2.272 91 D HA 0.247 4.888 4.640 0.002 0.000 0.247 91 D C -0.375 176.004 176.300 0.131 0.000 0.990 91 D CA -0.463 53.583 54.000 0.076 0.000 0.931 91 D CB 0.934 41.765 40.800 0.051 0.000 1.195 91 D HN 0.423 nan 8.370 nan 0.000 0.477 92 D N 0.538 120.997 120.400 0.099 0.000 2.178 92 D HA -0.107 4.535 4.640 0.002 0.000 0.201 92 D C 2.050 178.412 176.300 0.104 0.000 0.980 92 D CA 0.669 54.726 54.000 0.095 0.000 0.842 92 D CB 0.025 40.862 40.800 0.062 0.000 0.948 92 D HN 0.218 nan 8.370 nan 0.000 0.472 93 V N 0.356 120.336 119.914 0.111 0.000 2.407 93 V HA -0.194 3.927 4.120 0.002 0.000 0.248 93 V C 2.100 178.272 176.094 0.130 0.000 1.055 93 V CA 1.158 63.519 62.300 0.101 0.000 1.049 93 V CB -0.363 31.519 31.823 0.099 0.000 0.662 93 V HN 0.425 nan 8.190 nan 0.000 0.455 94 W N 0.182 121.482 121.300 0.000 0.000 2.381 94 W HA -0.104 4.557 4.660 0.002 0.000 0.301 94 W C 2.125 178.646 176.519 0.004 0.000 1.205 94 W CA 1.345 58.686 57.345 -0.006 0.000 1.285 94 W CB -0.149 29.294 29.460 -0.028 0.000 1.133 94 W HN 0.246 nan 8.180 nan 0.000 0.521 95 L N 0.627 121.972 121.223 0.203 0.000 2.046 95 L HA -0.253 4.089 4.340 0.002 0.000 0.208 95 L C 2.701 179.589 176.870 0.030 0.000 1.077 95 L CA 1.201 56.117 54.840 0.126 0.000 0.747 95 L CB -0.962 41.187 42.059 0.150 0.000 0.896 95 L HN -0.216 nan 8.230 nan 0.000 0.432 96 K N 0.470 120.881 120.400 0.018 0.000 2.097 96 K HA -0.152 4.169 4.320 0.002 0.000 0.205 96 K C 2.087 178.650 176.600 -0.062 0.000 1.050 96 K CA 1.266 57.547 56.287 -0.009 0.000 0.938 96 K CB -0.444 32.057 32.500 0.002 0.000 0.718 96 K HN 0.118 nan 8.250 nan 0.000 0.442 97 L N 0.708 121.847 121.223 -0.139 0.000 2.017 97 L HA -0.157 4.184 4.340 0.002 0.000 0.208 97 L C 2.149 178.867 176.870 -0.252 0.000 1.073 97 L CA 1.380 56.077 54.840 -0.240 0.000 0.745 97 L CB -0.462 41.330 42.059 -0.446 0.000 0.894 97 L HN -0.123 nan 8.230 nan 0.000 0.432 98 V N -1.482 118.259 119.914 -0.287 0.000 2.295 98 V HA -0.255 3.866 4.120 0.002 0.000 0.246 98 V C 2.473 178.541 176.094 -0.044 0.000 1.049 98 V CA 1.685 63.868 62.300 -0.195 0.000 1.024 98 V CB -0.419 31.312 31.823 -0.154 0.000 0.648 98 V HN 0.405 nan 8.190 nan 0.000 0.447 99 V N 0.051 119.975 119.914 0.017 0.000 2.427 99 V HA -0.210 3.912 4.120 0.002 0.000 0.248 99 V C 2.181 178.369 176.094 0.157 0.000 1.051 99 V CA 2.269 64.646 62.300 0.129 0.000 1.048 99 V CB -0.415 31.460 31.823 0.086 0.000 0.666 99 V HN 0.583 nan 8.190 nan 0.000 0.456 100 D N -0.649 119.783 120.400 0.054 0.000 2.144 100 D HA -0.177 4.465 4.640 0.002 0.000 0.200 100 D C 2.087 178.407 176.300 0.033 0.000 0.978 100 D CA 1.432 55.460 54.000 0.047 0.000 0.833 100 D CB -0.145 40.655 40.800 -0.000 0.000 0.961 100 D HN 0.500 nan 8.370 nan 0.000 0.470 101 Q N 1.064 120.855 119.800 -0.015 0.000 2.079 101 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 101 Q C 1.728 177.708 176.000 -0.034 0.000 0.974 101 Q CA 1.369 57.148 55.803 -0.040 0.000 0.840 101 Q CB -0.070 28.615 28.738 -0.088 0.000 0.898 101 Q HN 0.307 nan 8.270 nan 0.000 0.430 102 E N -0.141 120.049 120.200 -0.015 0.000 2.110 102 E HA -0.189 4.163 4.350 0.002 0.000 0.193 102 E C 1.426 177.894 176.600 -0.221 0.000 0.988 102 E CA 1.108 57.432 56.400 -0.128 0.000 0.804 102 E CB -0.077 29.553 29.700 -0.116 0.000 0.745 102 E HN 0.430 nan 8.360 nan 0.000 0.458 103 D N 0.469 120.904 120.400 0.058 0.000 2.117 103 D HA -0.078 4.563 4.640 0.002 0.000 0.198 103 D C 1.896 178.216 176.300 0.034 0.000 0.982 103 D CA 1.308 55.404 54.000 0.160 0.000 0.828 103 D CB -0.063 40.929 40.800 0.320 0.000 0.967 103 D HN 0.110 nan 8.370 nan 0.000 0.464 104 A N 0.309 123.140 122.820 0.018 0.000 1.972 104 A HA -0.147 4.175 4.320 0.002 0.000 0.219 104 A C 1.723 179.293 177.584 -0.022 0.000 1.169 104 A CA 1.611 53.648 52.037 0.000 0.000 0.635 104 A CB -0.348 18.649 19.000 -0.004 0.000 0.810 104 A HN 0.158 nan 8.150 nan 0.000 0.446 105 D N -1.208 119.160 120.400 -0.053 0.000 2.349 105 D HA 0.236 4.877 4.640 0.002 0.000 0.224 105 D C 1.218 177.468 176.300 -0.083 0.000 1.029 105 D CA 1.061 55.025 54.000 -0.061 0.000 0.879 105 D CB 0.027 40.786 40.800 -0.068 0.000 0.906 105 D HN 0.596 nan 8.370 nan 0.000 0.528 106 G N 1.623 110.363 108.800 -0.100 0.000 2.171 106 G HA2 -0.335 3.627 3.960 0.002 0.000 0.238 106 G HA3 -0.335 3.627 3.960 0.002 0.000 0.238 106 G C 1.016 175.817 174.900 -0.164 0.000 1.039 106 G CA -0.104 44.942 45.100 -0.090 0.000 0.759 106 G HN 0.315 nan 8.290 nan 0.000 0.501 107 R N -1.183 119.099 120.500 -0.363 0.000 2.275 107 R HA 0.246 4.588 4.340 0.002 0.000 0.199 107 R C 0.237 176.229 176.300 -0.513 0.000 0.989 107 R CA 0.519 56.312 56.100 -0.511 0.000 1.016 107 R CB 0.162 30.026 30.300 -0.728 0.000 0.918 107 R HN 0.458 nan 8.270 nan 0.000 0.473 108 F N -0.879 119.078 119.950 0.011 0.000 2.426 108 F HA 0.356 4.884 4.527 0.002 0.000 0.348 108 F C 1.004 176.809 175.800 0.009 0.000 1.124 108 F CA -0.957 57.050 58.000 0.011 0.000 1.008 108 F CB 1.638 40.644 39.000 0.010 0.000 1.139 108 F HN -0.140 nan 8.300 nan 0.000 0.452 109 A N 1.863 124.796 122.820 0.189 0.000 2.016 109 A HA 0.116 4.437 4.320 0.002 0.000 0.217 109 A C 0.929 178.570 177.584 0.094 0.000 1.162 109 A CA 1.376 53.477 52.037 0.106 0.000 0.662 109 A CB -0.374 18.671 19.000 0.076 0.000 0.812 109 A HN 0.720 nan 8.150 nan 0.000 0.450 110 T N -6.406 108.211 114.554 0.104 0.000 2.864 110 T HA 0.527 4.879 4.350 0.002 0.000 0.299 110 T C -2.652 172.065 174.700 0.029 0.000 1.166 110 T CA -1.325 60.809 62.100 0.056 0.000 1.007 110 T CB 1.523 70.410 68.868 0.033 0.000 1.219 110 T HN -0.146 nan 8.240 nan 0.000 0.506 111 P HA -0.023 nan 4.420 nan 0.000 0.218 111 P C 1.073 178.325 177.300 -0.080 0.000 1.148 111 P CA 1.033 64.108 63.100 -0.042 0.000 0.822 111 P CB 0.092 31.778 31.700 -0.025 0.000 0.784 112 E N -0.266 119.904 120.200 -0.050 0.000 2.077 112 E HA -0.121 4.230 4.350 0.002 0.000 0.193 112 E C 2.151 178.703 176.600 -0.081 0.000 0.989 112 E CA 1.490 57.857 56.400 -0.054 0.000 0.800 112 E CB -1.125 28.561 29.700 -0.025 0.000 0.746 112 E HN 0.154 nan 8.360 nan 0.000 0.452 113 A N 0.975 123.757 122.820 -0.064 0.000 1.898 113 A HA -0.229 4.092 4.320 0.002 0.000 0.216 113 A C 2.082 179.473 177.584 -0.322 0.000 1.181 113 A CA 1.760 53.764 52.037 -0.055 0.000 0.620 113 A CB -0.426 18.637 19.000 0.105 0.000 0.819 113 A HN 0.145 nan 8.150 nan 0.000 0.442 114 K N -0.303 119.740 120.400 -0.595 0.000 2.057 114 K HA -0.085 4.236 4.320 0.002 0.000 0.207 114 K C 2.107 178.360 176.600 -0.579 0.000 1.049 114 K CA 1.241 56.821 56.287 -1.177 0.000 0.931 114 K CB -0.312 31.720 32.500 -0.781 0.000 0.714 114 K HN 0.365 nan 8.250 nan 0.000 0.440 115 A N 0.818 123.457 122.820 -0.302 0.000 1.930 115 A HA -0.038 4.283 4.320 0.002 0.000 0.217 115 A C 2.269 179.780 177.584 -0.123 0.000 1.175 115 A CA 1.638 53.574 52.037 -0.168 0.000 0.627 115 A CB -0.651 18.286 19.000 -0.105 0.000 0.815 115 A HN 0.466 nan 8.150 nan 0.000 0.443 116 A N 0.270 123.020 122.820 -0.116 0.000 1.930 116 A HA -0.191 4.130 4.320 0.002 0.000 0.217 116 A C 2.064 179.632 177.584 -0.027 0.000 1.175 116 A CA 1.644 53.648 52.037 -0.055 0.000 0.627 116 A CB -0.644 18.336 19.000 -0.033 0.000 0.815 116 A HN 0.651 nan 8.150 nan 0.000 0.443 117 N N -0.008 118.650 118.700 -0.070 0.000 2.142 117 N HA -0.198 4.543 4.740 0.002 0.000 0.186 117 N C 1.493 177.029 175.510 0.044 0.000 1.023 117 N CA 1.836 54.903 53.050 0.029 0.000 0.852 117 N CB -0.237 38.295 38.487 0.075 0.000 0.998 117 N HN 0.470 nan 8.380 nan 0.000 0.424 118 D N 0.650 121.029 120.400 -0.035 0.000 2.117 118 D HA -0.146 4.495 4.640 0.002 0.000 0.197 118 D C 2.093 178.424 176.300 0.052 0.000 0.987 118 D CA 1.179 55.185 54.000 0.011 0.000 0.829 118 D CB -0.057 40.720 40.800 -0.039 0.000 0.961 118 D HN 0.244 nan 8.370 nan 0.000 0.460 119 K N -0.588 119.830 120.400 0.030 0.000 2.057 119 K HA -0.074 4.247 4.320 0.002 0.000 0.207 119 K C 2.150 178.813 176.600 0.105 0.000 1.049 119 K CA 1.475 57.792 56.287 0.050 0.000 0.931 119 K CB -0.427 32.081 32.500 0.014 0.000 0.714 119 K HN 0.210 nan 8.250 nan 0.000 0.440 120 G N 0.924 109.794 108.800 0.118 0.000 2.408 120 G HA2 -0.272 3.690 3.960 0.002 0.000 0.217 120 G HA3 -0.272 3.690 3.960 0.002 0.000 0.217 120 G C 1.543 176.663 174.900 0.367 0.000 1.150 120 G CA 0.761 45.980 45.100 0.199 0.000 0.776 120 G HN 0.327 nan 8.290 nan 0.000 0.542 121 R N 0.536 121.214 120.500 0.296 0.000 2.073 121 R HA -0.015 4.326 4.340 0.002 0.000 0.234 121 R C 2.445 178.935 176.300 0.317 0.000 1.134 121 R CA 1.597 57.900 56.100 0.338 0.000 0.952 121 R CB -0.251 30.191 30.300 0.237 0.000 0.850 121 R HN 0.254 nan 8.270 nan 0.000 0.433 122 K N -0.397 120.129 120.400 0.209 0.000 2.147 122 K HA -0.173 4.149 4.320 0.002 0.000 0.205 122 K C 1.821 178.471 176.600 0.084 0.000 1.049 122 K CA 1.514 57.880 56.287 0.133 0.000 0.936 122 K CB -0.267 32.286 32.500 0.088 0.000 0.722 122 K HN 0.176 nan 8.250 nan 0.000 0.446 123 F N 0.617 120.545 119.950 -0.037 0.000 2.095 123 F HA -0.237 4.291 4.527 0.002 0.000 0.298 123 F C 1.640 177.261 175.800 -0.298 0.000 1.104 123 F CA 1.557 59.435 58.000 -0.203 0.000 1.232 123 F CB -0.184 38.628 39.000 -0.313 0.000 0.987 123 F HN -0.107 nan 8.300 nan 0.000 0.475 124 F N 0.313 120.257 119.950 -0.010 0.000 2.163 124 F HA -0.036 4.492 4.527 0.002 0.000 0.297 124 F C 2.592 178.138 175.800 -0.425 0.000 1.094 124 F CA 1.104 58.984 58.000 -0.199 0.000 1.290 124 F CB -1.206 37.857 39.000 0.105 0.000 1.017 124 F HN 0.063 nan 8.300 nan 0.000 0.483 125 A N -0.030 122.769 122.820 -0.035 0.000 1.902 125 A HA -0.197 4.125 4.320 0.002 0.000 0.217 125 A C 1.889 179.348 177.584 -0.208 0.000 1.181 125 A CA 2.148 54.121 52.037 -0.106 0.000 0.623 125 A CB -0.785 18.328 19.000 0.188 0.000 0.818 125 A HN 0.263 nan 8.150 nan 0.000 0.443 126 D N -0.936 119.333 120.400 -0.219 0.000 2.144 126 D HA -0.119 4.522 4.640 0.002 0.000 0.200 126 D C 1.889 177.943 176.300 -0.410 0.000 0.978 126 D CA 1.260 55.105 54.000 -0.258 0.000 0.833 126 D CB -0.358 40.314 40.800 -0.215 0.000 0.961 126 D HN 0.512 nan 8.370 nan 0.000 0.470 127 M N 0.084 119.320 119.600 -0.608 0.000 2.082 127 M HA -0.233 4.248 4.480 0.002 0.000 0.258 127 M C 1.930 177.814 176.300 -0.693 0.000 1.069 127 M CA 1.630 56.492 55.300 -0.730 0.000 1.102 127 M CB 0.018 32.036 32.600 -0.970 0.000 1.336 127 M HN 0.099 nan 8.290 nan 0.000 0.404 128 H N -0.282 118.474 119.070 -0.524 0.000 2.343 128 H HA -0.028 4.530 4.556 0.002 0.000 0.303 128 H C 2.109 177.247 175.328 -0.316 0.000 1.068 128 H CA 1.794 57.580 56.048 -0.437 0.000 1.359 128 H CB -0.319 29.061 29.762 -0.636 0.000 1.402 128 H HN 0.552 nan 8.280 nan 0.000 0.515 129 R N 1.016 121.411 120.500 -0.174 0.000 2.246 129 R HA 0.061 4.403 4.340 0.002 0.000 0.199 129 R C 1.204 177.319 176.300 -0.309 0.000 0.984 129 R CA 0.674 56.695 56.100 -0.132 0.000 1.015 129 R CB 0.232 30.526 30.300 -0.009 0.000 0.930 129 R HN 0.146 nan 8.270 nan 0.000 0.475 130 K N -0.316 119.842 120.400 -0.403 0.000 2.424 130 K HA 0.126 4.448 4.320 0.002 0.000 0.198 130 K C 0.652 176.926 176.600 -0.543 0.000 1.190 130 K CA 0.341 56.382 56.287 -0.409 0.000 0.935 130 K CB 0.597 32.982 32.500 -0.192 0.000 1.087 130 K HN 0.038 nan 8.250 nan 0.000 0.524 131 D N 0.956 121.067 120.400 -0.483 0.000 2.527 131 D HA 0.037 4.679 4.640 0.002 0.000 0.249 131 D C 1.832 177.965 176.300 -0.279 0.000 1.029 131 D CA 0.828 54.634 54.000 -0.323 0.000 0.951 131 D CB 0.037 40.662 40.800 -0.292 0.000 1.093 131 D HN -0.021 nan 8.370 nan 0.000 0.464 132 L N -0.235 120.808 121.223 -0.300 0.000 2.341 132 L HA 0.056 4.397 4.340 0.002 0.000 0.214 132 L C -0.121 176.740 176.870 -0.014 0.000 1.115 132 L CA 0.282 55.045 54.840 -0.129 0.000 0.820 132 L CB -0.638 41.344 42.059 -0.129 0.000 0.944 132 L HN 0.178 nan 8.230 nan 0.000 0.452 133 H N 0.487 119.541 119.070 -0.026 0.000 2.604 133 H HA -0.167 4.390 4.556 0.002 0.000 0.321 133 H C -0.065 175.286 175.328 0.038 0.000 1.132 133 H CA 0.738 56.789 56.048 0.006 0.000 1.129 133 H CB -1.419 28.340 29.762 -0.005 0.000 1.526 133 H HN 0.568 nan 8.280 nan 0.000 0.415 134 D N -0.393 120.074 120.400 0.111 0.000 2.740 134 D HA -0.001 4.641 4.640 0.002 0.000 0.301 134 D C 1.008 177.415 176.300 0.178 0.000 1.408 134 D CA 0.220 54.305 54.000 0.142 0.000 0.808 134 D CB -0.007 40.882 40.800 0.148 0.000 1.128 134 D HN 0.482 nan 8.370 nan 0.000 0.465 135 D N 0.971 121.479 120.400 0.179 0.000 2.178 135 D HA -0.167 4.474 4.640 0.002 0.000 0.202 135 D C 1.718 178.145 176.300 0.213 0.000 0.974 135 D CA 0.967 55.138 54.000 0.285 0.000 0.841 135 D CB -0.239 40.724 40.800 0.271 0.000 0.953 135 D HN 0.261 nan 8.370 nan 0.000 0.478 136 A N 1.104 123.996 122.820 0.119 0.000 1.902 136 A HA -0.208 4.113 4.320 0.002 0.000 0.217 136 A C 2.147 179.770 177.584 0.065 0.000 1.181 136 A CA 1.728 53.803 52.037 0.062 0.000 0.623 136 A CB -0.533 18.495 19.000 0.045 0.000 0.818 136 A HN 0.149 nan 8.150 nan 0.000 0.443 137 E N -1.416 118.837 120.200 0.089 0.000 2.072 137 E HA -0.168 4.184 4.350 0.002 0.000 0.191 137 E C 1.565 178.218 176.600 0.088 0.000 0.985 137 E CA 1.232 57.677 56.400 0.074 0.000 0.801 137 E CB -0.358 29.387 29.700 0.075 0.000 0.750 137 E HN 0.827 nan 8.360 nan 0.000 0.452 138 W N 1.027 122.248 121.300 -0.132 0.000 2.335 138 W HA -0.196 4.465 4.660 0.002 0.000 0.311 138 W C 1.826 178.261 176.519 -0.139 0.000 1.213 138 W CA 1.784 58.977 57.345 -0.255 0.000 1.274 138 W CB -0.357 28.743 29.460 -0.600 0.000 1.148 138 W HN 0.027 nan 8.180 nan 0.000 0.498 139 M N 0.172 119.631 119.600 -0.235 0.000 2.132 139 M HA -0.117 4.365 4.480 0.002 0.000 0.263 139 M C 2.353 178.573 176.300 -0.134 0.000 1.065 139 M CA 1.865 56.944 55.300 -0.369 0.000 1.122 139 M CB -0.950 31.480 32.600 -0.283 0.000 1.365 139 M HN 0.117 nan 8.290 nan 0.000 0.411 140 A N 0.715 123.527 122.820 -0.014 0.000 1.933 140 A HA -0.186 4.136 4.320 0.002 0.000 0.218 140 A C 2.098 179.778 177.584 0.159 0.000 1.175 140 A CA 1.762 53.861 52.037 0.105 0.000 0.628 140 A CB -0.528 18.535 19.000 0.105 0.000 0.814 140 A HN 0.422 nan 8.150 nan 0.000 0.444 141 K N -0.628 119.804 120.400 0.053 0.000 2.097 141 K HA -0.156 4.166 4.320 0.002 0.000 0.206 141 K C 2.251 178.915 176.600 0.106 0.000 1.049 141 K CA 1.433 57.758 56.287 0.064 0.000 0.933 141 K CB -0.113 32.404 32.500 0.028 0.000 0.717 141 K HN 0.438 nan 8.250 nan 0.000 0.442 142 Q N 0.280 120.092 119.800 0.021 0.000 2.124 142 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 142 Q C 2.255 178.456 176.000 0.334 0.000 0.977 142 Q CA 1.093 56.959 55.803 0.106 0.000 0.850 142 Q CB -0.482 28.201 28.738 -0.091 0.000 0.901 142 Q HN 0.153 nan 8.270 nan 0.000 0.429 143 V N 0.189 120.296 119.914 0.322 0.000 2.358 143 V HA -0.242 3.879 4.120 0.002 0.000 0.246 143 V C 1.944 178.106 176.094 0.112 0.000 1.047 143 V CA 1.497 63.990 62.300 0.323 0.000 1.035 143 V CB -0.749 31.239 31.823 0.274 0.000 0.658 143 V HN 0.215 nan 8.190 nan 0.000 0.452 144 Y N -0.346 119.969 120.300 0.025 0.000 2.224 144 Y HA -0.198 4.354 4.550 0.002 0.000 0.289 144 Y C 2.266 178.147 175.900 -0.032 0.000 1.146 144 Y CA 1.665 59.739 58.100 -0.044 0.000 1.182 144 Y CB -0.310 38.138 38.460 -0.019 0.000 0.983 144 Y HN 0.150 nan 8.280 nan 0.000 0.524 145 L N -0.029 121.298 121.223 0.173 0.000 2.042 145 L HA -0.283 4.058 4.340 0.002 0.000 0.210 145 L C 2.447 179.366 176.870 0.082 0.000 1.076 145 L CA 1.654 56.571 54.840 0.128 0.000 0.749 145 L CB -0.478 41.673 42.059 0.154 0.000 0.893 145 L HN 0.241 nan 8.230 nan 0.000 0.432 146 N N -0.163 118.586 118.700 0.082 0.000 2.069 146 N HA -0.188 4.553 4.740 0.002 0.000 0.191 146 N C 1.757 177.232 175.510 -0.059 0.000 1.031 146 N CA 1.980 55.027 53.050 -0.004 0.000 0.852 146 N CB -0.222 38.185 38.487 -0.134 0.000 1.018 146 N HN 0.259 nan 8.380 nan 0.000 0.423 147 V N 0.713 120.431 119.914 -0.326 0.000 2.332 147 V HA -0.179 3.942 4.120 0.002 0.000 0.248 147 V C 2.498 178.496 176.094 -0.161 0.000 1.055 147 V CA 2.007 63.964 62.300 -0.572 0.000 1.038 147 V CB -1.249 30.056 31.823 -0.863 0.000 0.651 147 V HN 0.446 nan 8.190 nan 0.000 0.450 148 G N -0.081 108.671 108.800 -0.081 0.000 2.418 148 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 148 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 148 G C 1.532 176.441 174.900 0.015 0.000 1.158 148 G CA 0.945 46.038 45.100 -0.012 0.000 0.771 148 G HN 0.522 nan 8.290 nan 0.000 0.545 149 N N 0.088 118.811 118.700 0.038 0.000 2.069 149 N HA -0.158 4.584 4.740 0.002 0.000 0.191 149 N C 2.048 177.595 175.510 0.061 0.000 1.031 149 N CA 1.319 54.400 53.050 0.050 0.000 0.852 149 N CB -0.303 38.225 38.487 0.069 0.000 1.018 149 N HN 0.342 nan 8.380 nan 0.000 0.423 150 F N 1.563 121.474 119.950 -0.064 0.000 2.102 150 F HA -0.072 4.456 4.527 0.002 0.000 0.298 150 F C 2.346 178.110 175.800 -0.059 0.000 1.105 150 F CA 1.017 58.987 58.000 -0.049 0.000 1.239 150 F CB -0.174 38.848 39.000 0.037 0.000 0.991 150 F HN -0.007 nan 8.300 nan 0.000 0.474 151 L N -0.418 120.797 121.223 -0.013 0.000 2.083 151 L HA -0.213 4.129 4.340 0.002 0.000 0.209 151 L C 2.335 179.117 176.870 -0.147 0.000 1.083 151 L CA 0.787 55.565 54.840 -0.105 0.000 0.752 151 L CB -0.732 41.303 42.059 -0.040 0.000 0.899 151 L HN 0.277 nan 8.230 nan 0.000 0.433 152 L N 0.075 121.238 121.223 -0.101 0.000 2.072 152 L HA -0.010 4.331 4.340 0.002 0.000 0.205 152 L C 2.361 179.154 176.870 -0.129 0.000 1.079 152 L CA 1.954 56.740 54.840 -0.091 0.000 0.752 152 L CB -0.986 41.043 42.059 -0.050 0.000 0.906 152 L HN 0.106 nan 8.230 nan 0.000 0.436 153 G N -0.671 108.032 108.800 -0.162 0.000 2.421 153 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 153 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 153 G C 1.595 176.337 174.900 -0.264 0.000 1.171 153 G CA 1.514 46.501 45.100 -0.189 0.000 0.775 153 G HN 0.464 nan 8.290 nan 0.000 0.543 154 V N -0.778 118.884 119.914 -0.420 0.000 2.427 154 V HA 0.093 4.214 4.120 0.002 0.000 0.248 154 V C 2.941 178.888 176.094 -0.245 0.000 1.051 154 V CA 1.886 63.938 62.300 -0.414 0.000 1.048 154 V CB -1.076 30.382 31.823 -0.609 0.000 0.666 154 V HN 0.404 nan 8.190 nan 0.000 0.456 155 A N 0.917 123.618 122.820 -0.198 0.000 1.902 155 A HA 0.066 4.387 4.320 0.002 0.000 0.217 155 A C 2.468 179.996 177.584 -0.094 0.000 1.181 155 A CA 2.311 54.273 52.037 -0.124 0.000 0.623 155 A CB -1.093 17.847 19.000 -0.099 0.000 0.818 155 A HN 1.015 nan 8.150 nan 0.000 0.443 156 A N -0.591 122.168 122.820 -0.102 0.000 2.067 156 A HA 0.106 4.428 4.320 0.002 0.000 0.219 156 A C 1.907 179.445 177.584 -0.076 0.000 1.158 156 A CA 1.137 53.128 52.037 -0.077 0.000 0.661 156 A CB -0.477 18.478 19.000 -0.075 0.000 0.801 156 A HN 0.472 nan 8.150 nan 0.000 0.452 157 L N -1.293 119.869 121.223 -0.102 0.000 2.599 157 L HA 0.165 4.506 4.340 0.002 0.000 0.230 157 L C 1.596 178.429 176.870 -0.062 0.000 1.141 157 L CA 0.545 55.330 54.840 -0.091 0.000 0.877 157 L CB -0.226 41.756 42.059 -0.128 0.000 1.009 157 L HN 0.559 nan 8.230 nan 0.000 0.447 158 G N 0.582 109.350 108.800 -0.053 0.000 2.137 158 G HA2 -0.248 3.713 3.960 0.002 0.000 0.237 158 G HA3 -0.248 3.713 3.960 0.002 0.000 0.237 158 G C -0.051 174.838 174.900 -0.017 0.000 1.002 158 G CA -0.220 44.875 45.100 -0.008 0.000 0.702 158 G HN 0.214 nan 8.290 nan 0.000 0.515 159 L N 0.308 121.469 121.223 -0.104 0.000 2.331 159 L HA 0.564 4.905 4.340 0.002 0.000 0.275 159 L C -0.154 176.630 176.870 -0.143 0.000 1.022 159 L CA -1.182 53.538 54.840 -0.199 0.000 0.812 159 L CB 1.245 43.163 42.059 -0.236 0.000 1.257 159 L HN -0.026 nan 8.230 nan 0.000 0.435 160 D N 1.202 121.528 120.400 -0.123 0.000 2.253 160 D HA 0.706 5.347 4.640 0.002 0.000 0.249 160 D C -0.465 175.866 176.300 0.051 0.000 1.049 160 D CA 0.069 54.034 54.000 -0.057 0.000 0.929 160 D CB 2.181 42.975 40.800 -0.009 0.000 1.176 160 D HN 0.622 nan 8.370 nan 0.000 0.437 161 A N 0.528 123.349 122.820 0.003 0.000 2.599 161 A HA 0.623 4.944 4.320 0.002 0.000 0.290 161 A C -1.699 175.929 177.584 0.072 0.000 1.101 161 A CA -0.662 51.456 52.037 0.134 0.000 0.674 161 A CB 1.835 20.852 19.000 0.028 0.000 1.277 161 A HN 0.338 nan 8.150 nan 0.000 0.419 162 V N 1.706 121.715 119.914 0.160 0.000 2.711 162 V HA 0.708 4.829 4.120 0.002 0.000 0.304 162 V C -2.864 173.274 176.094 0.072 0.000 1.097 162 V CA -1.901 60.443 62.300 0.074 0.000 0.906 162 V CB 2.611 34.493 31.823 0.098 0.000 1.015 162 V HN 0.794 nan 8.190 nan 0.000 0.427 163 P HA 0.444 nan 4.420 nan 0.000 0.280 163 P C -0.912 176.408 177.300 0.033 0.000 1.244 163 P CA -0.024 63.077 63.100 0.001 0.000 0.784 163 P CB 1.032 32.708 31.700 -0.040 0.000 0.913 164 I N 2.882 123.474 120.570 0.037 0.000 2.439 164 I HA 0.184 4.356 4.170 0.002 0.000 0.285 164 I C 1.406 177.649 176.117 0.210 0.000 1.021 164 I CA -0.420 60.942 61.300 0.103 0.000 1.091 164 I CB 2.107 40.158 38.000 0.086 0.000 1.242 164 I HN 0.427 nan 8.210 nan 0.000 0.439 165 E N 3.843 124.157 120.200 0.190 0.000 2.452 165 E HA 0.093 4.445 4.350 0.002 0.000 0.197 165 E C 1.008 177.574 176.600 -0.056 0.000 1.022 165 E CA 0.002 56.496 56.400 0.156 0.000 0.890 165 E CB 0.501 30.258 29.700 0.096 0.000 0.918 165 E HN 0.724 nan 8.360 nan 0.000 0.496 166 G N 2.246 111.046 108.800 0.001 0.000 3.213 166 G HA2 0.350 4.311 3.960 0.002 0.000 0.263 166 G HA3 0.350 4.311 3.960 0.002 0.000 0.263 166 G C -0.700 173.920 174.900 -0.467 0.000 0.829 166 G CA -0.353 44.607 45.100 -0.233 0.000 1.983 166 G HN 0.290 nan 8.290 nan 0.000 0.616 167 F N -1.184 118.178 119.950 -0.980 0.000 2.662 167 F HA 0.579 5.107 4.527 0.002 0.000 0.312 167 F C -1.296 174.169 175.800 -0.559 0.000 1.113 167 F CA -2.181 55.431 58.000 -0.647 0.000 0.951 167 F CB 1.549 40.422 39.000 -0.211 0.000 1.344 167 F HN -0.007 nan 8.300 nan 0.000 0.462 168 D N 1.726 122.110 120.400 -0.027 0.000 2.411 168 D HA 0.409 5.050 4.640 0.002 0.000 0.225 168 D C 0.853 177.212 176.300 0.098 0.000 1.156 168 D CA 0.255 54.292 54.000 0.061 0.000 0.874 168 D CB 1.727 42.672 40.800 0.241 0.000 1.034 168 D HN 0.835 nan 8.370 nan 0.000 0.502 169 A N 3.724 126.476 122.820 -0.114 0.000 2.015 169 A HA 0.000 4.321 4.320 0.002 0.000 0.219 169 A C 2.066 179.727 177.584 0.129 0.000 1.163 169 A CA 1.454 53.542 52.037 0.086 0.000 0.646 169 A CB -0.183 18.784 19.000 -0.056 0.000 0.806 169 A HN 0.603 nan 8.150 nan 0.000 0.448 170 A N 0.151 123.019 122.820 0.079 0.000 1.902 170 A HA -0.074 4.247 4.320 0.002 0.000 0.217 170 A C 2.087 179.731 177.584 0.099 0.000 1.181 170 A CA 1.490 53.576 52.037 0.080 0.000 0.623 170 A CB -0.538 18.497 19.000 0.058 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.443 171 I N -1.057 119.584 120.570 0.118 0.000 2.202 171 I HA -0.208 3.963 4.170 0.002 0.000 0.242 171 I C 2.405 178.606 176.117 0.141 0.000 1.091 171 I CA 1.021 62.390 61.300 0.115 0.000 1.368 171 I CB -0.228 37.847 38.000 0.126 0.000 1.058 171 I HN 0.336 nan 8.210 nan 0.000 0.410 172 L N 0.810 122.160 121.223 0.212 0.000 2.056 172 L HA -0.218 4.123 4.340 0.002 0.000 0.207 172 L C 1.904 178.932 176.870 0.263 0.000 1.078 172 L CA 1.984 56.979 54.840 0.258 0.000 0.749 172 L CB -0.831 41.405 42.059 0.295 0.000 0.901 172 L HN 0.165 nan 8.230 nan 0.000 0.433 173 D N -0.264 120.259 120.400 0.206 0.000 2.097 173 D HA -0.155 4.486 4.640 0.002 0.000 0.195 173 D C 2.213 178.595 176.300 0.138 0.000 0.989 173 D CA 1.581 55.683 54.000 0.170 0.000 0.827 173 D CB -0.241 40.635 40.800 0.127 0.000 0.966 173 D HN 0.445 nan 8.370 nan 0.000 0.456 174 A N 0.657 123.536 122.820 0.098 0.000 1.933 174 A HA -0.197 4.125 4.320 0.002 0.000 0.218 174 A C 2.113 179.704 177.584 0.012 0.000 1.175 174 A CA 1.828 53.896 52.037 0.051 0.000 0.628 174 A CB -0.523 18.499 19.000 0.036 0.000 0.814 174 A HN 0.147 nan 8.150 nan 0.000 0.444 175 E N -0.840 119.359 120.200 -0.002 0.000 2.153 175 E HA -0.124 4.227 4.350 0.002 0.000 0.194 175 E C 0.807 177.172 176.600 -0.391 0.000 0.988 175 E CA 1.317 57.602 56.400 -0.191 0.000 0.811 175 E CB -0.316 29.258 29.700 -0.210 0.000 0.746 175 E HN 0.601 nan 8.360 nan 0.000 0.466 176 F N -1.090 118.863 119.950 0.005 0.000 2.661 176 F HA 0.368 4.896 4.527 0.002 0.000 0.306 176 F C 1.306 177.103 175.800 -0.006 0.000 1.094 176 F CA 0.245 58.240 58.000 -0.007 0.000 1.254 176 F CB 0.961 39.951 39.000 -0.017 0.000 1.040 176 F HN 0.116 nan 8.300 nan 0.000 0.562 177 G N 0.949 109.816 108.800 0.112 0.000 2.305 177 G HA2 -0.308 3.653 3.960 0.002 0.000 0.287 177 G HA3 -0.308 3.653 3.960 0.002 0.000 0.287 177 G C 0.940 175.895 174.900 0.091 0.000 1.036 177 G CA 0.348 45.494 45.100 0.076 0.000 0.887 177 G HN 0.267 nan 8.290 nan 0.000 0.505 178 L N 0.095 121.389 121.223 0.119 0.000 2.056 178 L HA 0.100 4.441 4.340 0.002 0.000 0.207 178 L C 2.764 179.694 176.870 0.100 0.000 1.078 178 L CA 2.655 57.569 54.840 0.123 0.000 0.749 178 L CB -0.758 41.381 42.059 0.134 0.000 0.901 178 L HN 0.502 nan 8.230 nan 0.000 0.433 179 K N -0.020 120.422 120.400 0.069 0.000 2.032 179 K HA -0.237 4.084 4.320 0.002 0.000 0.209 179 K C 1.824 178.428 176.600 0.007 0.000 1.048 179 K CA 1.872 58.178 56.287 0.032 0.000 0.927 179 K CB 0.074 32.592 32.500 0.029 0.000 0.712 179 K HN 0.301 nan 8.250 nan 0.000 0.441 180 E N 0.148 120.359 120.200 0.019 0.000 2.274 180 E HA -0.096 4.255 4.350 0.002 0.000 0.194 180 E C 1.399 178.001 176.600 0.003 0.000 0.996 180 E CA 0.965 57.369 56.400 0.007 0.000 0.840 180 E CB 0.177 29.886 29.700 0.015 0.000 0.772 180 E HN 0.252 nan 8.360 nan 0.000 0.491 181 K N -0.572 119.844 120.400 0.027 0.000 2.459 181 K HA 0.136 4.458 4.320 0.002 0.000 0.193 181 K C 0.718 177.272 176.600 -0.076 0.000 1.030 181 K CA 0.518 56.832 56.287 0.045 0.000 1.026 181 K CB 0.550 33.128 32.500 0.131 0.000 0.809 181 K HN 0.220 nan 8.250 nan 0.000 0.504 182 G N 0.600 109.301 108.800 -0.165 0.000 2.140 182 G HA2 -0.242 3.720 3.960 0.002 0.000 0.211 182 G HA3 -0.242 3.720 3.960 0.002 0.000 0.211 182 G C -0.620 173.876 174.900 -0.673 0.000 1.013 182 G CA -0.390 44.467 45.100 -0.405 0.000 0.705 182 G HN 0.221 nan 8.290 nan 0.000 0.508 183 Y N -1.215 119.025 120.300 -0.101 0.000 2.609 183 Y HA 0.817 5.368 4.550 0.002 0.000 0.342 183 Y C 0.363 176.238 175.900 -0.042 0.000 1.058 183 Y CA -0.426 57.616 58.100 -0.098 0.000 1.055 183 Y CB 2.344 40.730 38.460 -0.124 0.000 1.292 183 Y HN 0.214 nan 8.280 nan 0.000 0.476 184 T N 0.871 115.520 114.554 0.159 0.000 2.933 184 T HA 0.453 4.805 4.350 0.002 0.000 0.305 184 T C -1.178 173.608 174.700 0.142 0.000 1.092 184 T CA -0.845 61.330 62.100 0.125 0.000 1.008 184 T CB 0.619 69.537 68.868 0.084 0.000 1.102 184 T HN 0.712 nan 8.240 nan 0.000 0.469 185 S N 4.376 120.177 115.700 0.168 0.000 2.548 185 S HA 0.509 4.980 4.470 0.002 0.000 0.277 185 S C 0.879 175.674 174.600 0.325 0.000 1.315 185 S CA -0.731 57.598 58.200 0.216 0.000 1.050 185 S CB 0.764 64.115 63.200 0.251 0.000 0.918 185 S HN 0.674 nan 8.310 nan 0.000 0.497 186 L N 1.829 123.245 121.223 0.321 0.000 2.641 186 L HA 0.389 4.731 4.340 0.002 0.000 0.207 186 L C -0.554 176.545 176.870 0.382 0.000 1.049 186 L CA -0.007 55.024 54.840 0.317 0.000 0.866 186 L CB 0.356 42.544 42.059 0.214 0.000 1.264 186 L HN 0.505 nan 8.230 nan 0.000 0.483 187 V N 0.392 120.421 119.914 0.191 0.000 2.808 187 V HA 0.405 4.526 4.120 0.002 0.000 0.308 187 V C -0.716 175.322 176.094 -0.094 0.000 1.099 187 V CA -0.697 61.630 62.300 0.045 0.000 0.920 187 V CB 2.779 34.408 31.823 -0.323 0.000 1.014 187 V HN -0.210 nan 8.190 nan 0.000 0.425 188 V N 4.248 124.019 119.914 -0.238 0.000 2.459 188 V HA 0.563 4.684 4.120 0.002 0.000 0.295 188 V C -0.420 175.627 176.094 -0.077 0.000 1.029 188 V CA -0.546 61.597 62.300 -0.261 0.000 0.874 188 V CB 1.938 33.457 31.823 -0.506 0.000 0.985 188 V HN 0.627 nan 8.190 nan 0.000 0.438 189 V N 6.900 126.818 119.914 0.008 0.000 2.340 189 V HA 0.333 4.455 4.120 0.002 0.000 0.277 189 V C -2.547 173.576 176.094 0.047 0.000 1.017 189 V CA -1.863 60.486 62.300 0.081 0.000 0.820 189 V CB 1.509 33.476 31.823 0.240 0.000 1.028 189 V HN 0.717 nan 8.190 nan 0.000 0.436 190 P HA 0.252 nan 4.420 nan 0.000 0.271 190 P C -0.674 176.544 177.300 -0.136 0.000 1.216 190 P CA 0.147 63.136 63.100 -0.184 0.000 0.771 190 P CB 0.994 32.490 31.700 -0.340 0.000 0.864 191 V N 2.689 122.488 119.914 -0.192 0.000 2.656 191 V HA 0.895 5.016 4.120 0.002 0.000 0.307 191 V C 0.618 176.630 176.094 -0.135 0.000 1.051 191 V CA 0.058 62.319 62.300 -0.065 0.000 0.893 191 V CB 1.561 33.389 31.823 0.009 0.000 0.999 191 V HN 0.897 nan 8.190 nan 0.000 0.426 192 G N 3.036 111.842 108.800 0.011 0.000 2.593 192 G HA2 0.351 4.312 3.960 0.002 0.000 0.103 192 G HA3 0.351 4.312 3.960 0.002 0.000 0.103 192 G C -1.617 173.219 174.900 -0.105 0.000 1.103 192 G CA -0.525 44.574 45.100 -0.002 0.000 1.109 192 G HN 0.667 nan 8.290 nan 0.000 0.516 193 H N 0.473 119.737 119.070 0.323 0.000 2.679 193 H HA 0.539 5.096 4.556 0.002 0.000 0.360 193 H C -0.041 175.369 175.328 0.137 0.000 1.105 193 H CA -0.680 55.472 56.048 0.175 0.000 1.196 193 H CB 1.446 31.240 29.762 0.053 0.000 1.636 193 H HN 0.774 nan 8.280 nan 0.000 0.531 194 H N 0.973 120.082 119.070 0.065 0.000 2.679 194 H HA 0.322 4.879 4.556 0.002 0.000 0.369 194 H C -0.227 175.105 175.328 0.006 0.000 1.178 194 H CA -0.239 55.746 56.048 -0.105 0.000 1.419 194 H CB 0.976 30.666 29.762 -0.121 0.000 1.458 194 H HN 0.615 nan 8.280 nan 0.000 0.605 195 S N 0.974 116.679 115.700 0.008 0.000 2.767 195 S HA 0.247 4.718 4.470 0.002 0.000 0.300 195 S C 1.545 176.180 174.600 0.058 0.000 1.123 195 S CA -0.267 57.930 58.200 -0.005 0.000 0.992 195 S CB 1.010 64.239 63.200 0.048 0.000 1.138 195 S HN 0.687 nan 8.310 nan 0.000 0.550 196 V N -1.206 118.731 119.914 0.040 0.000 2.720 196 V HA -0.044 4.077 4.120 0.002 0.000 0.256 196 V C 1.737 177.883 176.094 0.086 0.000 1.082 196 V CA 1.556 63.894 62.300 0.064 0.000 1.101 196 V CB -1.243 30.604 31.823 0.041 0.000 0.693 196 V HN 0.792 nan 8.190 nan 0.000 0.479 197 E N 0.911 121.163 120.200 0.086 0.000 2.482 197 E HA -0.028 4.323 4.350 0.002 0.000 0.196 197 E C 0.621 177.287 176.600 0.110 0.000 1.047 197 E CA 0.586 57.051 56.400 0.108 0.000 0.869 197 E CB -0.410 29.354 29.700 0.108 0.000 0.836 197 E HN 0.739 nan 8.360 nan 0.000 0.520 198 D N 0.959 121.392 120.400 0.055 0.000 2.455 198 D HA -0.041 4.601 4.640 0.002 0.000 0.234 198 D C 0.900 177.118 176.300 -0.137 0.000 1.224 198 D CA -0.416 53.531 54.000 -0.089 0.000 0.999 198 D CB -0.389 40.379 40.800 -0.053 0.000 1.072 198 D HN -0.005 nan 8.370 nan 0.000 0.514 199 F N 2.324 122.266 119.950 -0.014 0.000 2.333 199 F HA -0.046 4.482 4.527 0.002 0.000 0.300 199 F C 1.554 177.307 175.800 -0.078 0.000 1.083 199 F CA 0.380 58.358 58.000 -0.036 0.000 1.395 199 F CB -0.801 38.185 39.000 -0.023 0.000 1.056 199 F HN 0.178 nan 8.300 nan 0.000 0.529 200 N N 0.936 119.215 118.700 -0.702 0.000 2.494 200 N HA 0.031 4.772 4.740 0.002 0.000 0.182 200 N C 1.804 177.011 175.510 -0.506 0.000 1.076 200 N CA 0.867 53.655 53.050 -0.437 0.000 0.908 200 N CB -0.276 37.943 38.487 -0.446 0.000 0.967 200 N HN 0.390 nan 8.380 nan 0.000 0.449 201 A N -0.769 121.643 122.820 -0.680 0.000 2.019 201 A HA -0.094 4.227 4.320 0.002 0.000 0.219 201 A C 2.010 179.239 177.584 -0.592 0.000 1.164 201 A CA 2.009 53.385 52.037 -1.102 0.000 0.644 201 A CB -0.697 17.744 19.000 -0.933 0.000 0.805 201 A HN 0.482 nan 8.150 nan 0.000 0.449 202 T N -3.338 111.032 114.554 -0.307 0.000 3.010 202 T HA 0.463 4.814 4.350 0.002 0.000 0.257 202 T C 0.464 175.103 174.700 -0.103 0.000 1.020 202 T CA -0.361 61.642 62.100 -0.162 0.000 0.938 202 T CB -0.298 68.522 68.868 -0.079 0.000 1.049 202 T HN 0.168 nan 8.240 nan 0.000 0.522 203 L N 3.138 124.304 121.223 -0.094 0.000 2.439 203 L HA 0.372 4.713 4.340 0.002 0.000 0.269 203 L C -1.692 175.151 176.870 -0.044 0.000 1.179 203 L CA -2.077 52.746 54.840 -0.029 0.000 0.828 203 L CB 0.223 42.302 42.059 0.033 0.000 1.106 203 L HN 0.115 nan 8.230 nan 0.000 0.467 204 P HA 0.096 nan 4.420 nan 0.000 0.271 204 P C -1.007 176.288 177.300 -0.009 0.000 1.218 204 P CA -0.326 62.764 63.100 -0.018 0.000 0.780 204 P CB 0.523 32.218 31.700 -0.008 0.000 0.901 205 K N 0.833 121.227 120.400 -0.009 0.000 2.319 205 K HA 0.302 4.624 4.320 0.002 0.000 0.265 205 K C 0.379 176.983 176.600 0.007 0.000 1.000 205 K CA 0.072 56.361 56.287 0.003 0.000 0.943 205 K CB 0.334 32.836 32.500 0.003 0.000 0.950 205 K HN 0.388 nan 8.250 nan 0.000 0.485 206 S N 2.035 117.743 115.700 0.013 0.000 2.614 206 S HA 0.443 4.914 4.470 0.002 0.000 0.288 206 S C -1.206 173.403 174.600 0.015 0.000 1.137 206 S CA -0.940 57.268 58.200 0.014 0.000 0.992 206 S CB 0.689 63.899 63.200 0.017 0.000 1.026 206 S HN 0.459 nan 8.310 nan 0.000 0.486 207 R N 2.971 123.479 120.500 0.013 0.000 2.771 207 R HA 0.478 4.819 4.340 0.002 0.000 0.274 207 R C -0.747 175.560 176.300 0.012 0.000 0.987 207 R CA -0.851 55.257 56.100 0.013 0.000 0.908 207 R CB 1.095 31.403 30.300 0.012 0.000 1.213 207 R HN 0.672 nan 8.270 nan 0.000 0.468 208 L N 3.531 124.762 121.223 0.013 0.000 2.506 208 L HA 0.138 4.479 4.340 0.002 0.000 0.281 208 L C -1.433 175.444 176.870 0.011 0.000 1.228 208 L CA -1.189 53.658 54.840 0.012 0.000 0.850 208 L CB -0.036 42.031 42.059 0.013 0.000 1.110 208 L HN 0.269 nan 8.230 nan 0.000 0.496 209 P HA 0.053 nan 4.420 nan 0.000 0.272 209 P C -0.330 176.975 177.300 0.009 0.000 1.223 209 P CA -0.358 62.747 63.100 0.008 0.000 0.784 209 P CB 0.696 32.400 31.700 0.007 0.000 0.923 210 Q N 1.216 121.021 119.800 0.009 0.000 2.291 210 Q HA -0.169 4.173 4.340 0.002 0.000 0.206 210 Q C 1.447 177.452 176.000 0.009 0.000 0.976 210 Q CA 1.433 57.242 55.803 0.010 0.000 0.875 210 Q CB -0.381 28.363 28.738 0.009 0.000 0.927 210 Q HN 0.576 nan 8.270 nan 0.000 0.450 211 N N 0.271 118.976 118.700 0.008 0.000 2.550 211 N HA -0.105 4.636 4.740 0.002 0.000 0.186 211 N C 1.130 176.645 175.510 0.009 0.000 1.110 211 N CA 0.930 53.985 53.050 0.008 0.000 0.912 211 N CB -0.111 38.380 38.487 0.007 0.000 0.968 211 N HN 0.312 nan 8.380 nan 0.000 0.448 212 I N -0.213 120.362 120.570 0.009 0.000 2.729 212 I HA -0.050 4.122 4.170 0.002 0.000 0.256 212 I C 1.576 177.700 176.117 0.011 0.000 1.115 212 I CA 1.239 62.545 61.300 0.010 0.000 1.446 212 I CB -0.037 37.969 38.000 0.010 0.000 1.176 212 I HN 0.264 nan 8.210 nan 0.000 0.446 213 T N -1.420 113.141 114.554 0.012 0.000 3.044 213 T HA 0.248 4.599 4.350 0.002 0.000 0.250 213 T C 0.330 175.039 174.700 0.014 0.000 1.081 213 T CA 0.042 62.150 62.100 0.013 0.000 1.040 213 T CB 0.165 69.041 68.868 0.014 0.000 0.962 213 T HN 0.069 nan 8.240 nan 0.000 0.506 214 L N 1.567 122.797 121.223 0.013 0.000 2.406 214 L HA 0.564 4.906 4.340 0.002 0.000 0.272 214 L C -1.401 175.477 176.870 0.013 0.000 0.980 214 L CA -0.399 54.449 54.840 0.013 0.000 0.831 214 L CB 2.272 44.339 42.059 0.013 0.000 1.253 214 L HN -0.014 nan 8.230 nan 0.000 0.406 215 T N 3.171 117.733 114.554 0.013 0.000 2.779 215 T HA 0.379 4.731 4.350 0.002 0.000 0.280 215 T C -0.706 174.002 174.700 0.013 0.000 0.987 215 T CA -0.495 61.613 62.100 0.013 0.000 0.966 215 T CB 1.271 70.147 68.868 0.013 0.000 0.933 215 T HN 0.507 nan 8.240 nan 0.000 0.442 216 E N 2.065 122.272 120.200 0.012 0.000 2.197 216 E HA 0.561 4.912 4.350 0.002 0.000 0.281 216 E C -0.026 176.581 176.600 0.011 0.000 0.995 216 E CA -0.742 55.665 56.400 0.012 0.000 0.808 216 E CB 1.453 31.160 29.700 0.010 0.000 1.093 216 E HN 0.489 nan 8.360 nan 0.000 0.394 217 V N 0.000 119.921 119.914 0.012 0.000 2.409 217 V HA 0.000 4.121 4.120 0.002 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556