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 1klf_1_L DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.722 175.800 -0.130 0.000 0.967 1 F CA 0.000 57.828 58.000 -0.287 0.000 1.383 1 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 2 A N 3.334 125.685 122.820 -0.780 0.000 2.610 2 A HA 0.885 5.205 4.320 0.000 0.000 0.291 2 A C -1.637 175.779 177.584 -0.280 0.000 1.086 2 A CA -0.500 51.430 52.037 -0.178 0.000 0.677 2 A CB 1.270 20.285 19.000 0.026 0.000 1.278 2 A HN 1.122 nan 8.150 nan 0.000 0.414 3 c N -0.015 118.648 118.600 0.104 0.000 3.213 3 c HA 0.978 5.548 4.570 0.000 0.000 0.319 3 c C -0.776 173.484 174.090 0.283 0.000 1.386 3 c CA -0.770 55.664 56.329 0.174 0.000 1.494 3 c CB 2.054 44.752 42.510 0.313 0.000 1.905 3 c HN 1.136 nan 8.230 nan 0.000 0.456 4 K N -0.520 120.095 120.400 0.359 0.000 2.578 4 K HA 0.574 4.894 4.320 0.000 0.000 0.269 4 K C -1.521 175.322 176.600 0.405 0.000 0.941 4 K CA -0.249 56.237 56.287 0.331 0.000 0.847 4 K CB 1.190 33.804 32.500 0.191 0.000 1.397 4 K HN 0.525 nan 8.250 nan 0.000 0.422 5 T N 1.445 116.221 114.554 0.370 0.000 2.806 5 T HA 0.300 4.650 4.350 0.000 0.000 0.290 5 T C 1.372 176.246 174.700 0.291 0.000 0.966 5 T CA 0.067 62.368 62.100 0.335 0.000 1.060 5 T CB 1.437 70.506 68.868 0.335 0.000 0.927 5 T HN 0.685 nan 8.240 nan 0.000 0.485 6 A N 3.312 126.343 122.820 0.351 0.000 2.148 6 A HA -0.170 4.151 4.320 0.000 0.000 0.222 6 A C 2.066 179.750 177.584 0.166 0.000 1.161 6 A CA 1.829 54.033 52.037 0.279 0.000 0.662 6 A CB -0.618 18.581 19.000 0.332 0.000 0.799 6 A HN 0.773 nan 8.150 nan 0.000 0.466 7 N N -2.227 116.577 118.700 0.172 0.000 2.424 7 N HA 0.297 5.037 4.740 0.000 0.000 0.178 7 N C 0.942 176.514 175.510 0.102 0.000 1.060 7 N CA 1.526 54.653 53.050 0.128 0.000 0.901 7 N CB 0.402 38.986 38.487 0.161 0.000 0.979 7 N HN 0.503 nan 8.380 nan 0.000 0.451 8 G N -1.662 107.212 108.800 0.123 0.000 1.775 8 G HA2 -0.169 3.791 3.960 0.000 0.000 0.059 8 G HA3 -0.169 3.791 3.960 0.000 0.000 0.059 8 G C -0.628 174.336 174.900 0.107 0.000 1.152 8 G CA -0.213 44.941 45.100 0.090 0.000 1.107 8 G HN 0.172 nan 8.290 nan 0.000 0.323 9 T N 2.011 116.625 114.554 0.101 0.000 2.704 9 T HA 0.354 4.704 4.350 0.000 0.000 0.251 9 T C 0.451 175.217 174.700 0.111 0.000 1.019 9 T CA 1.381 63.534 62.100 0.087 0.000 1.146 9 T CB 0.304 69.227 68.868 0.093 0.000 1.043 9 T HN 1.740 nan 8.240 nan 0.000 0.466 10 A N 3.278 126.133 122.820 0.059 0.000 2.423 10 A HA 0.789 5.109 4.320 0.000 0.000 0.304 10 A C -0.449 177.120 177.584 -0.025 0.000 1.104 10 A CA -0.912 51.166 52.037 0.069 0.000 0.757 10 A CB 1.250 20.290 19.000 0.067 0.000 1.313 10 A HN 0.814 nan 8.150 nan 0.000 0.423 11 I N 2.884 123.438 120.570 -0.027 0.000 2.328 11 I HA 0.309 4.479 4.170 0.000 0.000 0.287 11 I C -1.990 174.067 176.117 -0.100 0.000 1.012 11 I CA -2.027 59.171 61.300 -0.170 0.000 1.195 11 I CB 1.838 39.665 38.000 -0.288 0.000 1.350 11 I HN 0.512 nan 8.210 nan 0.000 0.464 12 P HA 0.084 nan 4.420 nan 0.000 0.272 12 P C -0.058 177.104 177.300 -0.231 0.000 1.254 12 P CA -0.148 62.853 63.100 -0.164 0.000 0.795 12 P CB 1.004 32.597 31.700 -0.179 0.000 1.022 13 I N -0.239 120.234 120.570 -0.160 0.000 2.683 13 I HA 0.106 4.276 4.170 0.000 0.000 0.286 13 I C 1.600 177.433 176.117 -0.473 0.000 1.175 13 I CA 1.332 62.530 61.300 -0.170 0.000 1.429 13 I CB -0.680 37.245 38.000 -0.124 0.000 1.371 13 I HN 0.781 nan 8.210 nan 0.000 0.569 14 G N 3.737 112.031 108.800 -0.843 0.000 2.132 14 G HA2 0.071 4.031 3.960 0.000 0.000 0.228 14 G HA3 0.071 4.031 3.960 0.000 0.000 0.228 14 G C 0.391 174.339 174.900 -1.588 0.000 1.000 14 G CA -0.040 43.793 45.100 -2.112 0.000 0.693 14 G HN 1.530 nan 8.290 nan 0.000 0.515 15 G N -2.122 105.949 108.800 -1.215 0.000 2.409 15 G HA2 0.607 4.567 3.960 0.000 0.000 0.421 15 G HA3 0.607 4.567 3.960 0.000 0.000 0.421 15 G C 0.700 174.981 174.900 -1.031 0.000 1.259 15 G CA 0.915 45.398 45.100 -1.029 0.000 1.011 15 G HN 2.626 nan 8.290 nan 0.000 0.497 16 G N -2.455 105.945 108.800 -0.667 0.000 2.339 16 G HA2 0.693 4.653 3.960 0.000 0.000 0.275 16 G HA3 0.693 4.653 3.960 0.000 0.000 0.275 16 G C -0.650 173.992 174.900 -0.431 0.000 1.323 16 G CA 0.715 45.505 45.100 -0.516 0.000 0.927 16 G HN 2.210 nan 8.290 nan 0.000 0.486 17 S N -1.250 114.203 115.700 -0.413 0.000 2.560 17 S HA 0.854 5.324 4.470 0.000 0.000 0.283 17 S C 0.069 174.469 174.600 -0.333 0.000 1.141 17 S CA 0.371 58.348 58.200 -0.372 0.000 0.902 17 S CB 1.174 64.251 63.200 -0.206 0.000 1.104 17 S HN 2.149 nan 8.310 nan 0.000 0.454 18 A N 2.316 124.934 122.820 -0.336 0.000 2.681 18 A HA 0.955 5.275 4.320 0.000 0.000 0.278 18 A C -1.534 176.086 177.584 0.061 0.000 1.272 18 A CA -0.824 51.139 52.037 -0.122 0.000 0.750 18 A CB 1.163 20.087 19.000 -0.127 0.000 1.351 18 A HN 0.677 nan 8.150 nan 0.000 0.514 19 N N -0.429 118.359 118.700 0.147 0.000 2.537 19 N HA 0.419 5.159 4.740 0.000 0.000 0.281 19 N C -1.834 173.665 175.510 -0.018 0.000 1.097 19 N CA -0.210 52.867 53.050 0.044 0.000 0.964 19 N CB 2.110 40.520 38.487 -0.128 0.000 1.588 19 N HN 0.352 nan 8.380 nan 0.000 0.511 20 V N 2.509 122.415 119.914 -0.013 0.000 2.427 20 V HA 0.330 4.450 4.120 0.000 0.000 0.286 20 V C -0.287 175.700 176.094 -0.179 0.000 1.034 20 V CA -0.407 61.904 62.300 0.019 0.000 0.893 20 V CB 0.833 32.706 31.823 0.084 0.000 0.982 20 V HN 0.611 nan 8.190 nan 0.000 0.452 21 Y N 3.065 123.441 120.300 0.126 0.000 2.683 21 Y HA 0.296 4.846 4.550 0.000 0.000 0.297 21 Y C 1.054 177.005 175.900 0.085 0.000 1.147 21 Y CA -0.809 57.359 58.100 0.114 0.000 1.274 21 Y CB -0.045 38.449 38.460 0.056 0.000 1.143 21 Y HN 0.559 nan 8.280 nan 0.000 0.527 22 V N -0.741 119.254 119.914 0.136 0.000 2.960 22 V HA -0.197 3.923 4.120 0.000 0.000 0.282 22 V C 0.122 176.259 176.094 0.072 0.000 1.420 22 V CA -0.320 62.027 62.300 0.078 0.000 1.448 22 V CB 0.297 32.127 31.823 0.013 0.000 0.886 22 V HN 0.369 nan 8.190 nan 0.000 0.522 23 N N 4.048 122.777 118.700 0.049 0.000 2.473 23 N HA 0.709 5.449 4.740 0.000 0.000 0.291 23 N C -0.632 174.881 175.510 0.006 0.000 1.083 23 N CA -0.427 52.646 53.050 0.039 0.000 0.951 23 N CB 1.774 40.283 38.487 0.038 0.000 1.164 23 N HN 0.744 nan 8.380 nan 0.000 0.480 24 L N 0.510 121.735 121.223 0.003 0.000 2.362 24 L HA 0.583 4.923 4.340 0.000 0.000 0.271 24 L C 0.530 177.396 176.870 -0.008 0.000 1.002 24 L CA -1.448 53.378 54.840 -0.023 0.000 0.818 24 L CB 1.561 43.596 42.059 -0.040 0.000 1.298 24 L HN 0.419 nan 8.230 nan 0.000 0.420 25 A N 2.866 125.676 122.820 -0.017 0.000 2.504 25 A HA 0.105 4.425 4.320 0.000 0.000 0.280 25 A C -1.431 176.163 177.584 0.017 0.000 1.125 25 A CA -0.611 51.425 52.037 -0.001 0.000 0.873 25 A CB -0.776 18.221 19.000 -0.006 0.000 0.997 25 A HN 0.676 nan 8.150 nan 0.000 0.542 26 P HA -0.138 nan 4.420 nan 0.000 0.219 26 P C -0.021 177.305 177.300 0.043 0.000 1.149 26 P CA 1.298 64.419 63.100 0.035 0.000 0.835 26 P CB 0.062 31.780 31.700 0.030 0.000 0.778 27 V N -0.488 119.449 119.914 0.039 0.000 2.462 27 V HA 0.206 4.326 4.120 0.000 0.000 0.288 27 V C -0.401 175.721 176.094 0.047 0.000 1.020 27 V CA -0.612 61.714 62.300 0.044 0.000 0.857 27 V CB 2.399 34.241 31.823 0.031 0.000 1.013 27 V HN -0.375 nan 8.190 nan 0.000 0.431 28 V N 4.655 124.613 119.914 0.073 0.000 2.540 28 V HA 0.559 4.679 4.120 0.000 0.000 0.302 28 V C -0.171 175.971 176.094 0.080 0.000 1.035 28 V CA -0.801 61.550 62.300 0.085 0.000 0.873 28 V CB 2.102 34.006 31.823 0.136 0.000 0.992 28 V HN 0.778 nan 8.190 nan 0.000 0.428 29 N N 1.736 120.467 118.700 0.052 0.000 2.489 29 N HA 0.513 5.253 4.740 0.000 0.000 0.284 29 N C -0.217 175.307 175.510 0.024 0.000 1.158 29 N CA -0.459 52.606 53.050 0.025 0.000 0.965 29 N CB 2.159 40.649 38.487 0.006 0.000 1.195 29 N HN 0.394 nan 8.380 nan 0.000 0.506 30 V N 0.657 120.565 119.914 -0.009 0.000 3.061 30 V HA 0.124 4.244 4.120 0.000 0.000 0.306 30 V C 1.704 177.798 176.094 0.001 0.000 1.118 30 V CA 1.496 63.784 62.300 -0.020 0.000 1.231 30 V CB 0.205 32.000 31.823 -0.048 0.000 0.956 30 V HN 1.057 nan 8.190 nan 0.000 0.499 31 G N 2.249 111.055 108.800 0.011 0.000 2.900 31 G HA2 -0.280 3.680 3.960 0.000 0.000 0.223 31 G HA3 -0.280 3.680 3.960 0.000 0.000 0.223 31 G C 0.417 175.340 174.900 0.039 0.000 1.293 31 G CA 0.527 45.638 45.100 0.017 0.000 0.792 31 G HN 0.696 nan 8.290 nan 0.000 0.527 32 Q N 0.472 120.298 119.800 0.042 0.000 3.026 32 Q HA 0.351 4.691 4.340 0.000 0.000 0.195 32 Q C 0.346 176.396 176.000 0.083 0.000 1.160 32 Q CA 0.576 56.411 55.803 0.053 0.000 1.225 32 Q CB 0.171 28.936 28.738 0.046 0.000 1.328 32 Q HN 0.545 nan 8.270 nan 0.000 0.696 33 N N 0.221 118.968 118.700 0.078 0.000 2.540 33 N HA 0.227 4.967 4.740 0.000 0.000 0.275 33 N C -1.400 174.135 175.510 0.042 0.000 1.053 33 N CA -0.395 52.709 53.050 0.090 0.000 0.876 33 N CB 0.672 39.224 38.487 0.108 0.000 1.284 33 N HN 0.271 nan 8.380 nan 0.000 0.518 34 L N 3.901 125.144 121.223 0.033 0.000 2.476 34 L HA 0.465 4.805 4.340 0.000 0.000 0.264 34 L C -0.974 175.792 176.870 -0.173 0.000 1.224 34 L CA 0.361 55.159 54.840 -0.070 0.000 0.821 34 L CB 1.072 43.037 42.059 -0.158 0.000 1.101 34 L HN 0.249 nan 8.230 nan 0.000 0.488 35 V N 2.986 122.755 119.914 -0.241 0.000 2.891 35 V HA 0.389 4.509 4.120 0.000 0.000 0.304 35 V C -0.914 174.983 176.094 -0.329 0.000 1.171 35 V CA -0.631 61.427 62.300 -0.404 0.000 0.943 35 V CB 2.088 33.643 31.823 -0.447 0.000 1.037 35 V HN 0.481 nan 8.190 nan 0.000 0.427 36 V N 2.822 122.514 119.914 -0.370 0.000 2.384 36 V HA 0.257 4.377 4.120 0.000 0.000 0.257 36 V C -0.389 175.546 176.094 -0.264 0.000 0.969 36 V CA -0.448 61.694 62.300 -0.263 0.000 0.910 36 V CB 1.096 32.783 31.823 -0.226 0.000 1.150 36 V HN 1.000 nan 8.190 nan 0.000 0.481 37 D N 2.435 122.688 120.400 -0.246 0.000 2.343 37 D HA 0.258 4.898 4.640 0.000 0.000 0.255 37 D C 0.808 177.002 176.300 -0.177 0.000 1.187 37 D CA 0.066 53.944 54.000 -0.204 0.000 0.875 37 D CB 1.243 41.947 40.800 -0.160 0.000 1.136 37 D HN 0.369 nan 8.370 nan 0.000 0.469 38 L N 2.750 123.846 121.223 -0.211 0.000 2.640 38 L HA 0.074 4.414 4.340 0.000 0.000 0.230 38 L C 1.494 178.203 176.870 -0.270 0.000 1.123 38 L CA -0.038 54.668 54.840 -0.222 0.000 0.900 38 L CB -0.107 41.812 42.059 -0.233 0.000 1.146 38 L HN 0.442 nan 8.230 nan 0.000 0.484 39 S N -1.182 114.380 115.700 -0.229 0.000 2.967 39 S HA 0.068 4.538 4.470 0.000 0.000 0.254 39 S C 0.617 175.108 174.600 -0.182 0.000 1.089 39 S CA -0.062 58.010 58.200 -0.213 0.000 1.183 39 S CB -0.461 62.670 63.200 -0.115 0.000 0.848 39 S HN 0.300 nan 8.310 nan 0.000 0.477 40 T N 0.646 115.050 114.554 -0.250 0.000 4.553 40 T HA 0.249 4.599 4.350 0.000 0.000 0.321 40 T C 0.167 174.844 174.700 -0.038 0.000 0.893 40 T CA -0.409 61.675 62.100 -0.028 0.000 0.879 40 T CB 0.269 69.152 68.868 0.025 0.000 1.001 40 T HN 0.340 nan 8.240 nan 0.000 0.439 41 Q N 0.193 119.807 119.800 -0.311 0.000 1.793 41 Q HA 0.369 4.709 4.340 0.000 0.000 0.186 41 Q C -0.327 175.505 176.000 -0.280 0.000 0.714 41 Q CA 0.293 56.016 55.803 -0.134 0.000 0.808 41 Q CB 1.790 30.476 28.738 -0.087 0.000 1.211 41 Q HN 0.488 nan 8.270 nan 0.000 0.402 42 I N 1.113 121.212 120.570 -0.786 0.000 2.627 42 I HA 0.418 4.588 4.170 0.000 0.000 0.288 42 I C -1.533 174.070 176.117 -0.858 0.000 1.202 42 I CA -0.630 60.273 61.300 -0.662 0.000 1.050 42 I CB 1.659 39.206 38.000 -0.755 0.000 1.264 42 I HN -0.208 nan 8.210 nan 0.000 0.429 43 F N 4.235 124.201 119.950 0.027 0.000 2.588 43 F HA 0.730 5.257 4.527 0.000 0.000 0.310 43 F C -0.127 175.696 175.800 0.039 0.000 1.082 43 F CA -0.932 57.112 58.000 0.074 0.000 0.929 43 F CB 1.484 40.527 39.000 0.072 0.000 1.254 43 F HN 0.282 nan 8.300 nan 0.000 0.455 44 c N 1.149 119.880 118.600 0.217 0.000 2.973 44 c HA 0.862 5.432 4.570 0.000 0.000 0.329 44 c C -0.872 173.318 174.090 0.166 0.000 1.327 44 c CA -0.523 55.770 56.329 -0.060 0.000 1.632 44 c CB 2.222 44.349 42.510 -0.640 0.000 2.098 44 c HN 1.008 nan 8.230 nan 0.000 0.469 45 H N 0.125 119.042 119.070 -0.254 0.000 3.037 45 H HA 0.447 5.003 4.556 0.000 0.000 0.355 45 H C -1.661 173.615 175.328 -0.087 0.000 1.263 45 H CA -0.539 55.487 56.048 -0.036 0.000 1.129 45 H CB 0.751 30.491 29.762 -0.037 0.000 1.861 45 H HN 0.578 nan 8.280 nan 0.000 0.546 46 N N 0.489 119.171 118.700 -0.030 0.000 2.514 46 N HA 0.043 4.784 4.740 0.000 0.000 0.277 46 N C 0.051 175.463 175.510 -0.164 0.000 1.126 46 N CA 0.055 53.074 53.050 -0.051 0.000 0.978 46 N CB 1.052 39.594 38.487 0.092 0.000 1.106 46 N HN 0.573 nan 8.380 nan 0.000 0.461 47 D N 1.945 122.176 120.400 -0.282 0.000 2.262 47 D HA -0.027 4.613 4.640 0.000 0.000 0.212 47 D C -0.126 176.153 176.300 -0.034 0.000 0.964 47 D CA 1.151 54.979 54.000 -0.286 0.000 0.875 47 D CB 0.291 40.719 40.800 -0.620 0.000 0.996 47 D HN 0.606 nan 8.370 nan 0.000 0.497 48 Y N 0.976 121.266 120.300 -0.016 0.000 2.638 48 Y HA 0.219 4.769 4.550 0.000 0.000 0.367 48 Y C -1.544 174.324 175.900 -0.052 0.000 1.001 48 Y CA -1.814 56.260 58.100 -0.043 0.000 1.133 48 Y CB 1.377 39.786 38.460 -0.085 0.000 1.199 48 Y HN -0.051 nan 8.280 nan 0.000 0.642 49 P HA -0.145 nan 4.420 nan 0.000 0.223 49 P C 0.654 177.977 177.300 0.038 0.000 1.151 49 P CA 1.252 64.390 63.100 0.063 0.000 0.787 49 P CB 0.546 32.287 31.700 0.068 0.000 0.788 50 E N -0.796 119.423 120.200 0.031 0.000 2.478 50 E HA -0.022 4.328 4.350 0.000 0.000 0.198 50 E C 1.301 177.888 176.600 -0.021 0.000 1.046 50 E CA 1.156 57.560 56.400 0.007 0.000 0.870 50 E CB -0.359 29.342 29.700 0.002 0.000 0.818 50 E HN 0.314 nan 8.360 nan 0.000 0.527 51 T N -1.229 113.294 114.554 -0.052 0.000 3.358 51 T HA 0.306 4.656 4.350 0.000 0.000 0.263 51 T C 0.740 175.367 174.700 -0.122 0.000 0.998 51 T CA -0.331 61.703 62.100 -0.110 0.000 1.130 51 T CB 0.367 69.092 68.868 -0.238 0.000 1.165 51 T HN -0.095 nan 8.240 nan 0.000 0.426 52 I N 2.482 122.961 120.570 -0.152 0.000 2.720 52 I HA 0.332 4.502 4.170 0.000 0.000 0.287 52 I C -0.275 175.809 176.117 -0.055 0.000 1.090 52 I CA -0.038 61.193 61.300 -0.115 0.000 1.384 52 I CB 0.786 38.731 38.000 -0.091 0.000 1.420 52 I HN 0.049 nan 8.210 nan 0.000 0.575 53 T N 3.253 117.743 114.554 -0.107 0.000 2.892 53 T HA 0.217 4.567 4.350 0.000 0.000 0.311 53 T C -0.666 173.807 174.700 -0.378 0.000 1.033 53 T CA -0.642 61.379 62.100 -0.132 0.000 0.991 53 T CB 0.514 69.343 68.868 -0.065 0.000 0.981 53 T HN 0.407 nan 8.240 nan 0.000 0.457 54 D N 2.350 122.663 120.400 -0.144 0.000 2.304 54 D HA 0.177 4.817 4.640 0.000 0.000 0.250 54 D C -0.456 175.852 176.300 0.013 0.000 1.107 54 D CA 0.111 54.010 54.000 -0.168 0.000 0.885 54 D CB 1.135 41.952 40.800 0.028 0.000 1.192 54 D HN 0.574 nan 8.370 nan 0.000 0.436 55 Y N 0.957 121.232 120.300 -0.043 0.000 2.388 55 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 55 Y C 0.130 175.967 175.900 -0.106 0.000 0.963 55 Y CA -1.070 57.028 58.100 -0.003 0.000 1.240 55 Y CB 1.355 39.816 38.460 0.003 0.000 1.118 55 Y HN -0.030 nan 8.280 nan 0.000 0.484 56 V N 2.963 122.955 119.914 0.131 0.000 2.481 56 V HA 0.507 4.627 4.120 0.000 0.000 0.286 56 V C 0.085 176.336 176.094 0.262 0.000 1.042 56 V CA -0.301 62.008 62.300 0.015 0.000 0.928 56 V CB 1.787 33.528 31.823 -0.137 0.000 0.986 56 V HN 0.811 nan 8.190 nan 0.000 0.462 57 T N 4.109 118.783 114.554 0.201 0.000 2.868 57 T HA 0.552 4.902 4.350 0.000 0.000 0.306 57 T C -1.564 173.185 174.700 0.082 0.000 1.224 57 T CA -0.566 61.606 62.100 0.120 0.000 1.012 57 T CB 1.495 70.374 68.868 0.018 0.000 1.221 57 T HN 0.500 nan 8.240 nan 0.000 0.499 58 L N 4.556 125.591 121.223 -0.313 0.000 2.288 58 L HA 0.464 4.804 4.340 0.000 0.000 0.283 58 L C 1.439 178.221 176.870 -0.147 0.000 1.072 58 L CA 0.069 54.786 54.840 -0.205 0.000 0.862 58 L CB 0.503 42.155 42.059 -0.679 0.000 1.245 58 L HN 0.749 nan 8.230 nan 0.000 0.432 59 Q N 2.167 121.975 119.800 0.013 0.000 1.941 59 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 59 Q C 0.535 176.543 176.000 0.013 0.000 0.982 59 Q CA 1.401 57.209 55.803 0.007 0.000 0.839 59 Q CB 0.181 28.953 28.738 0.056 0.000 0.904 59 Q HN 0.618 nan 8.270 nan 0.000 0.427 60 R N -1.247 119.298 120.500 0.075 0.000 2.902 60 R HA 0.548 4.888 4.340 0.000 0.000 0.258 60 R C -1.243 175.151 176.300 0.156 0.000 1.071 60 R CA -0.095 56.062 56.100 0.096 0.000 1.024 60 R CB 1.891 32.254 30.300 0.105 0.000 1.184 60 R HN 0.228 nan 8.270 nan 0.000 0.492 61 G N 0.900 109.824 108.800 0.208 0.000 2.417 61 G HA2 0.406 4.366 3.960 0.000 0.000 0.282 61 G HA3 0.406 4.366 3.960 0.000 0.000 0.282 61 G C -1.490 173.633 174.900 0.371 0.000 1.388 61 G CA -0.446 44.900 45.100 0.409 0.000 1.276 61 G HN 0.507 nan 8.290 nan 0.000 0.602 62 S N -0.048 115.866 115.700 0.356 0.000 2.638 62 S HA 0.899 5.369 4.470 0.000 0.000 0.298 62 S C 0.185 174.840 174.600 0.091 0.000 1.111 62 S CA -0.405 57.859 58.200 0.106 0.000 1.027 62 S CB 2.023 65.347 63.200 0.206 0.000 1.064 62 S HN 1.363 nan 8.310 nan 0.000 0.525 63 A N 1.315 123.910 122.820 -0.374 0.000 2.365 63 A HA 0.857 5.177 4.320 0.000 0.000 0.318 63 A C -1.708 175.548 177.584 -0.547 0.000 1.091 63 A CA -0.567 51.321 52.037 -0.249 0.000 0.763 63 A CB 0.674 19.445 19.000 -0.381 0.000 1.248 63 A HN 0.706 nan 8.150 nan 0.000 0.442 64 Y N 0.262 120.563 120.300 0.001 0.000 2.669 64 Y HA 0.659 5.209 4.550 0.000 0.000 0.335 64 Y C 1.171 177.079 175.900 0.014 0.000 1.116 64 Y CA -0.160 57.935 58.100 -0.008 0.000 1.081 64 Y CB 0.891 39.331 38.460 -0.034 0.000 1.297 64 Y HN 1.561 nan 8.280 nan 0.000 0.484 65 G N 0.724 109.630 108.800 0.178 0.000 2.602 65 G HA2 -0.282 3.678 3.960 0.000 0.000 0.306 65 G HA3 -0.282 3.678 3.960 0.000 0.000 0.306 65 G C 1.276 176.252 174.900 0.127 0.000 1.301 65 G CA 0.559 45.736 45.100 0.128 0.000 0.974 65 G HN 1.517 nan 8.290 nan 0.000 0.547 66 G N -1.203 107.688 108.800 0.152 0.000 2.501 66 G HA2 0.099 4.059 3.960 0.000 0.000 0.220 66 G HA3 0.099 4.059 3.960 0.000 0.000 0.220 66 G C 1.708 176.826 174.900 0.364 0.000 1.114 66 G CA 2.013 47.241 45.100 0.214 0.000 0.757 66 G HN 1.041 nan 8.290 nan 0.000 0.559 67 V N 0.243 120.327 119.914 0.284 0.000 2.407 67 V HA -0.032 4.088 4.120 0.000 0.000 0.245 67 V C 2.555 178.785 176.094 0.228 0.000 1.041 67 V CA 1.251 63.733 62.300 0.302 0.000 1.040 67 V CB -0.178 31.724 31.823 0.131 0.000 0.671 67 V HN 0.369 nan 8.190 nan 0.000 0.455 68 L N 1.106 122.389 121.223 0.101 0.000 2.083 68 L HA -0.133 4.207 4.340 0.000 0.000 0.209 68 L C 2.366 179.245 176.870 0.014 0.000 1.083 68 L CA 2.679 57.512 54.840 -0.012 0.000 0.752 68 L CB -0.496 41.515 42.059 -0.080 0.000 0.899 68 L HN 0.510 nan 8.230 nan 0.000 0.433 69 S N -2.915 112.817 115.700 0.054 0.000 2.514 69 S HA 0.127 4.597 4.470 0.000 0.000 0.223 69 S C 1.452 176.051 174.600 -0.001 0.000 1.046 69 S CA -0.033 58.179 58.200 0.021 0.000 0.914 69 S CB -0.361 62.846 63.200 0.013 0.000 0.807 69 S HN 0.468 nan 8.310 nan 0.000 0.497 70 N N 0.377 119.086 118.700 0.014 0.000 2.236 70 N HA 0.357 5.097 4.740 0.000 0.000 0.196 70 N C -1.155 174.026 175.510 -0.549 0.000 1.114 70 N CA 0.314 53.213 53.050 -0.251 0.000 0.859 70 N CB 0.430 38.706 38.487 -0.352 0.000 0.982 70 N HN 0.362 nan 8.380 nan 0.000 0.493 71 F N -0.031 119.930 119.950 0.019 0.000 2.629 71 F HA 0.375 4.902 4.527 0.000 0.000 0.316 71 F C 0.331 176.147 175.800 0.026 0.000 1.081 71 F CA -1.161 56.857 58.000 0.031 0.000 0.954 71 F CB 1.378 40.411 39.000 0.054 0.000 1.337 71 F HN -0.271 nan 8.300 nan 0.000 0.474 72 S N -0.031 115.817 115.700 0.247 0.000 2.568 72 S HA 1.018 5.488 4.470 0.000 0.000 0.302 72 S C -0.450 174.264 174.600 0.190 0.000 1.082 72 S CA -0.301 57.989 58.200 0.149 0.000 1.009 72 S CB 1.996 65.251 63.200 0.092 0.000 1.069 72 S HN 1.442 nan 8.310 nan 0.000 0.500 73 G N 0.339 109.236 108.800 0.161 0.000 2.315 73 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 73 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 73 G C -0.877 174.157 174.900 0.224 0.000 1.300 73 G CA -0.082 45.137 45.100 0.198 0.000 0.843 73 G HN 1.565 nan 8.290 nan 0.000 0.527 74 T N -3.294 111.406 114.554 0.242 0.000 2.812 74 T HA 0.763 5.114 4.350 0.000 0.000 0.294 74 T C -1.364 173.462 174.700 0.210 0.000 1.159 74 T CA -0.429 61.815 62.100 0.239 0.000 1.008 74 T CB 1.738 70.673 68.868 0.111 0.000 1.289 74 T HN 1.855 nan 8.240 nan 0.000 0.514 75 V N 1.353 121.370 119.914 0.172 0.000 2.409 75 V HA 0.600 4.720 4.120 0.000 0.000 0.291 75 V C -0.103 176.072 176.094 0.135 0.000 1.020 75 V CA -0.872 61.467 62.300 0.065 0.000 0.848 75 V CB 1.049 32.828 31.823 -0.074 0.000 0.990 75 V HN 1.053 nan 8.190 nan 0.000 0.430 76 K N 6.350 126.812 120.400 0.103 0.000 2.297 76 K HA 0.248 4.568 4.320 0.000 0.000 0.286 76 K C -1.815 174.868 176.600 0.138 0.000 1.053 76 K CA -0.332 55.978 56.287 0.039 0.000 0.940 76 K CB 0.727 33.162 32.500 -0.108 0.000 1.019 76 K HN 0.768 nan 8.250 nan 0.000 0.475 77 Y N 3.503 123.849 120.300 0.075 0.000 2.333 77 Y HA 0.132 4.682 4.550 0.000 0.000 0.324 77 Y C -0.443 175.498 175.900 0.069 0.000 1.033 77 Y CA -0.221 57.891 58.100 0.020 0.000 1.224 77 Y CB 1.202 39.654 38.460 -0.014 0.000 1.120 77 Y HN 0.901 nan 8.280 nan 0.000 0.457 78 S N 4.314 119.767 115.700 -0.411 0.000 3.608 78 S HA -0.102 4.368 4.470 0.000 0.000 0.382 78 S C 0.895 175.443 174.600 -0.085 0.000 0.945 78 S CA 1.807 59.828 58.200 -0.297 0.000 1.256 78 S CB -1.463 61.498 63.200 -0.399 0.000 0.913 78 S HN 2.303 nan 8.310 nan 0.000 0.518 79 G N 0.884 109.641 108.800 -0.071 0.000 4.315 79 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 79 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 79 G C 0.393 175.254 174.900 -0.066 0.000 1.649 79 G CA 0.206 45.273 45.100 -0.056 0.000 1.108 79 G HN 1.696 nan 8.290 nan 0.000 0.667 80 S N 1.172 116.845 115.700 -0.044 0.000 2.560 80 S HA 0.475 4.945 4.470 0.000 0.000 0.276 80 S C 0.472 174.886 174.600 -0.310 0.000 1.350 80 S CA 0.790 58.869 58.200 -0.203 0.000 1.024 80 S CB 0.929 63.989 63.200 -0.234 0.000 0.864 80 S HN 0.996 nan 8.310 nan 0.000 0.536 81 S N 0.875 116.245 115.700 -0.550 0.000 2.568 81 S HA 0.742 5.212 4.470 0.000 0.000 0.302 81 S C -1.377 172.786 174.600 -0.729 0.000 1.082 81 S CA -0.586 57.364 58.200 -0.415 0.000 1.009 81 S CB 0.765 63.800 63.200 -0.275 0.000 1.069 81 S HN 0.573 nan 8.310 nan 0.000 0.500 82 Y N -0.307 119.998 120.300 0.008 0.000 2.581 82 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 82 Y C -2.767 173.169 175.900 0.061 0.000 1.036 82 Y CA -2.604 55.512 58.100 0.026 0.000 1.042 82 Y CB 0.575 39.049 38.460 0.023 0.000 1.289 82 Y HN 0.395 nan 8.280 nan 0.000 0.471 83 P HA 0.008 nan 4.420 nan 0.000 0.265 83 P C -1.087 176.349 177.300 0.226 0.000 1.193 83 P CA 0.546 63.739 63.100 0.154 0.000 0.765 83 P CB 0.250 32.006 31.700 0.093 0.000 0.823 84 F N 5.273 125.255 119.950 0.052 0.000 2.518 84 F HA 0.516 5.043 4.527 0.000 0.000 0.323 84 F C -2.556 173.260 175.800 0.027 0.000 1.129 84 F CA -3.123 54.901 58.000 0.040 0.000 0.920 84 F CB 1.207 40.235 39.000 0.046 0.000 1.160 84 F HN 0.221 nan 8.300 nan 0.000 0.440 85 P HA 0.063 nan 4.420 nan 0.000 0.266 85 P C -0.530 176.708 177.300 -0.103 0.000 1.193 85 P CA 0.142 62.794 63.100 -0.748 0.000 0.770 85 P CB 0.373 31.747 31.700 -0.544 0.000 0.836 86 T N -1.572 113.053 114.554 0.117 0.000 2.900 86 T HA 0.180 4.530 4.350 0.000 0.000 0.307 86 T C 1.039 175.760 174.700 0.034 0.000 1.065 86 T CA 0.354 62.524 62.100 0.117 0.000 1.105 86 T CB 0.192 69.127 68.868 0.112 0.000 0.979 86 T HN 0.545 nan 8.240 nan 0.000 0.544 87 T N -2.149 112.425 114.554 0.034 0.000 3.040 87 T HA 0.422 4.772 4.350 0.000 0.000 0.266 87 T C 0.465 175.169 174.700 0.007 0.000 1.005 87 T CA 0.156 62.265 62.100 0.014 0.000 0.906 87 T CB -0.310 68.570 68.868 0.021 0.000 1.082 87 T HN 1.271 nan 8.240 nan 0.000 0.531 88 S N -0.216 115.482 115.700 -0.005 0.000 2.633 88 S HA 0.370 4.840 4.470 0.000 0.000 0.271 88 S C -1.195 173.359 174.600 -0.076 0.000 1.112 88 S CA -1.140 57.045 58.200 -0.026 0.000 0.828 88 S CB 1.240 64.432 63.200 -0.014 0.000 1.086 88 S HN 0.418 nan 8.310 nan 0.000 0.461 89 E N 0.796 120.948 120.200 -0.080 0.000 2.414 89 E HA 0.289 4.639 4.350 0.000 0.000 0.263 89 E C 0.086 176.560 176.600 -0.211 0.000 1.000 89 E CA -0.033 56.293 56.400 -0.124 0.000 0.914 89 E CB 0.655 30.310 29.700 -0.076 0.000 0.948 89 E HN 0.616 nan 8.360 nan 0.000 0.444 90 T N 4.057 118.404 114.554 -0.345 0.000 2.828 90 T HA 0.289 4.639 4.350 0.000 0.000 0.290 90 T C -2.257 172.293 174.700 -0.250 0.000 1.019 90 T CA -1.645 60.147 62.100 -0.513 0.000 1.031 90 T CB 0.777 69.134 68.868 -0.851 0.000 1.001 90 T HN 0.401 nan 8.240 nan 0.000 0.531 91 P HA 0.208 nan 4.420 nan 0.000 0.271 91 P C -0.905 176.451 177.300 0.093 0.000 1.233 91 P CA -0.226 62.882 63.100 0.015 0.000 0.789 91 P CB 0.323 32.080 31.700 0.096 0.000 0.951 92 R N -0.028 120.511 120.500 0.065 0.000 2.428 92 R HA 0.628 4.968 4.340 0.000 0.000 0.294 92 R C -1.226 175.165 176.300 0.151 0.000 1.000 92 R CA -0.853 55.313 56.100 0.110 0.000 0.960 92 R CB 0.464 30.756 30.300 -0.013 0.000 1.076 92 R HN 0.104 nan 8.270 nan 0.000 0.475 93 V N 3.322 123.402 119.914 0.275 0.000 2.581 93 V HA 0.290 4.410 4.120 0.000 0.000 0.303 93 V C 0.297 176.628 176.094 0.395 0.000 1.041 93 V CA -0.959 61.505 62.300 0.273 0.000 0.907 93 V CB 1.743 33.743 31.823 0.296 0.000 0.994 93 V HN 0.719 nan 8.190 nan 0.000 0.442 94 V N 2.259 122.355 119.914 0.303 0.000 2.607 94 V HA 0.576 4.696 4.120 0.000 0.000 0.289 94 V C -1.172 175.102 176.094 0.300 0.000 1.053 94 V CA -0.298 62.232 62.300 0.385 0.000 0.996 94 V CB 0.911 32.899 31.823 0.275 0.000 0.995 94 V HN 0.668 nan 8.190 nan 0.000 0.476 95 Y N 4.081 124.495 120.300 0.190 0.000 2.332 95 Y HA 0.482 5.032 4.550 0.000 0.000 0.326 95 Y C 0.430 176.404 175.900 0.123 0.000 0.978 95 Y CA -1.034 57.171 58.100 0.175 0.000 1.205 95 Y CB 1.621 40.247 38.460 0.277 0.000 1.131 95 Y HN 0.902 nan 8.280 nan 0.000 0.462 96 N N 2.041 120.811 118.700 0.116 0.000 2.727 96 N HA 0.528 5.268 4.740 0.000 0.000 0.252 96 N C -1.187 174.362 175.510 0.066 0.000 1.283 96 N CA -0.469 52.636 53.050 0.092 0.000 0.782 96 N CB 1.637 40.167 38.487 0.071 0.000 1.199 96 N HN 0.344 nan 8.380 nan 0.000 0.520 97 S N 0.746 116.499 115.700 0.088 0.000 2.756 97 S HA 0.107 4.577 4.470 0.000 0.000 0.295 97 S C -0.200 174.475 174.600 0.126 0.000 0.945 97 S CA -0.723 57.526 58.200 0.082 0.000 0.838 97 S CB 0.949 64.181 63.200 0.054 0.000 1.042 97 S HN 0.557 nan 8.310 nan 0.000 0.467 98 R N 1.279 121.856 120.500 0.129 0.000 2.323 98 R HA 0.086 4.426 4.340 0.000 0.000 0.198 98 R C 0.108 176.496 176.300 0.146 0.000 0.988 98 R CA 0.532 56.762 56.100 0.216 0.000 1.041 98 R CB -0.220 30.179 30.300 0.165 0.000 0.926 98 R HN 0.541 nan 8.270 nan 0.000 0.476 99 T N 2.059 116.669 114.554 0.093 0.000 2.737 99 T HA 0.030 4.380 4.350 0.000 0.000 0.296 99 T C -0.202 174.541 174.700 0.072 0.000 0.922 99 T CA -0.229 61.892 62.100 0.033 0.000 1.079 99 T CB 0.708 69.587 68.868 0.018 0.000 0.892 99 T HN 0.067 nan 8.240 nan 0.000 0.514 100 D N 3.957 124.360 120.400 0.005 0.000 2.433 100 D HA -0.031 4.609 4.640 0.000 0.000 0.274 100 D C 0.401 176.796 176.300 0.158 0.000 1.344 100 D CA 0.767 54.811 54.000 0.073 0.000 0.989 100 D CB 0.545 41.306 40.800 -0.065 0.000 1.116 100 D HN 0.429 nan 8.370 nan 0.000 0.533 101 K N 3.937 124.491 120.400 0.256 0.000 2.138 101 K HA 0.352 4.672 4.320 0.000 0.000 0.263 101 K C -2.632 174.235 176.600 0.445 0.000 0.965 101 K CA -1.853 54.587 56.287 0.255 0.000 0.868 101 K CB 1.910 34.437 32.500 0.045 0.000 1.083 101 K HN 0.087 nan 8.250 nan 0.000 0.443 102 P HA 0.105 nan 4.420 nan 0.000 0.286 102 P C -0.958 176.578 177.300 0.394 0.000 1.261 102 P CA -0.527 62.751 63.100 0.297 0.000 0.821 102 P CB 0.400 32.157 31.700 0.095 0.000 1.013 103 W N 4.118 125.469 121.300 0.085 0.000 2.316 103 W HA 0.363 5.023 4.660 0.000 0.000 0.311 103 W C -2.616 173.885 176.519 -0.031 0.000 1.217 103 W CA -3.654 53.782 57.345 0.152 0.000 1.199 103 W CB -0.907 28.642 29.460 0.148 0.000 1.202 103 W HN 0.278 nan 8.180 nan 0.000 0.528 104 P HA 0.049 nan 4.420 nan 0.000 0.262 104 P C -0.548 176.464 177.300 -0.480 0.000 1.455 104 P CA 0.281 63.172 63.100 -0.349 0.000 1.217 104 P CB 0.258 31.724 31.700 -0.392 0.000 1.625 105 V N 3.556 123.164 119.914 -0.511 0.000 2.385 105 V HA 0.526 4.646 4.120 0.000 0.000 0.277 105 V C 0.164 176.073 176.094 -0.309 0.000 1.012 105 V CA -0.689 61.306 62.300 -0.508 0.000 0.832 105 V CB 1.520 32.724 31.823 -1.031 0.000 1.028 105 V HN 0.549 nan 8.190 nan 0.000 0.436 106 A N 5.349 128.088 122.820 -0.136 0.000 2.318 106 A HA 0.887 5.207 4.320 0.000 0.000 0.317 106 A C -1.113 176.470 177.584 -0.001 0.000 1.159 106 A CA -0.535 51.465 52.037 -0.060 0.000 0.799 106 A CB 1.183 20.277 19.000 0.157 0.000 1.194 106 A HN 0.616 nan 8.150 nan 0.000 0.479 107 L N 2.616 123.711 121.223 -0.214 0.000 2.276 107 L HA 0.438 4.778 4.340 0.000 0.000 0.286 107 L C -1.226 175.496 176.870 -0.247 0.000 1.061 107 L CA 0.213 54.918 54.840 -0.225 0.000 0.807 107 L CB 0.378 42.221 42.059 -0.359 0.000 1.177 107 L HN 0.591 nan 8.230 nan 0.000 0.429 108 Y N 5.238 125.478 120.300 -0.101 0.000 2.464 108 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 108 Y C -0.457 175.447 175.900 0.006 0.000 0.969 108 Y CA -0.638 57.434 58.100 -0.046 0.000 1.270 108 Y CB 0.787 39.231 38.460 -0.026 0.000 1.103 108 Y HN 0.309 nan 8.280 nan 0.000 0.491 109 L N 3.286 124.536 121.223 0.045 0.000 2.322 109 L HA 0.706 5.046 4.340 0.000 0.000 0.281 109 L C -0.114 176.873 176.870 0.195 0.000 1.014 109 L CA -0.678 54.209 54.840 0.079 0.000 0.815 109 L CB 1.939 43.885 42.059 -0.189 0.000 1.247 109 L HN 0.411 nan 8.230 nan 0.000 0.421 110 T N 2.435 117.187 114.554 0.329 0.000 2.855 110 T HA 0.458 4.808 4.350 0.000 0.000 0.281 110 T C -2.618 172.323 174.700 0.401 0.000 1.007 110 T CA -1.529 60.766 62.100 0.324 0.000 1.009 110 T CB 2.045 71.017 68.868 0.173 0.000 0.983 110 T HN 0.273 nan 8.240 nan 0.000 0.455 111 P HA 0.291 nan 4.420 nan 0.000 0.280 111 P C -0.464 176.747 177.300 -0.148 0.000 1.244 111 P CA -0.660 62.294 63.100 -0.244 0.000 0.784 111 P CB 0.513 32.078 31.700 -0.224 0.000 0.913 112 V N 0.352 120.139 119.914 -0.212 0.000 2.686 112 V HA 0.245 4.365 4.120 0.000 0.000 0.295 112 V C 1.750 177.779 176.094 -0.109 0.000 1.057 112 V CA -0.042 62.191 62.300 -0.112 0.000 1.012 112 V CB 0.916 32.684 31.823 -0.092 0.000 1.006 112 V HN 0.598 nan 8.190 nan 0.000 0.477 113 S N 2.332 117.992 115.700 -0.067 0.000 2.413 113 S HA -0.273 4.197 4.470 0.000 0.000 0.237 113 S C 2.106 176.669 174.600 -0.060 0.000 1.044 113 S CA 2.493 60.658 58.200 -0.058 0.000 1.024 113 S CB -0.483 62.694 63.200 -0.040 0.000 0.829 113 S HN 1.240 nan 8.310 nan 0.000 0.475 114 S N 0.683 116.347 115.700 -0.060 0.000 2.400 114 S HA 0.090 4.560 4.470 0.000 0.000 0.232 114 S C 0.993 175.551 174.600 -0.070 0.000 1.025 114 S CA 0.925 59.094 58.200 -0.051 0.000 0.993 114 S CB -0.896 62.276 63.200 -0.048 0.000 0.808 114 S HN 0.805 nan 8.310 nan 0.000 0.478 115 A N -0.390 122.357 122.820 -0.121 0.000 2.407 115 A HA 0.524 4.844 4.320 0.000 0.000 0.257 115 A C 1.314 178.850 177.584 -0.080 0.000 1.131 115 A CA 0.375 52.329 52.037 -0.138 0.000 0.803 115 A CB -0.492 18.359 19.000 -0.249 0.000 1.083 115 A HN 0.710 nan 8.150 nan 0.000 0.512 116 G N -2.543 106.220 108.800 -0.061 0.000 3.198 116 G HA2 0.451 4.411 3.960 0.000 0.000 0.212 116 G HA3 0.451 4.411 3.960 0.000 0.000 0.212 116 G C 0.599 175.491 174.900 -0.014 0.000 1.467 116 G CA 1.106 46.188 45.100 -0.029 0.000 0.740 116 G HN 1.479 nan 8.290 nan 0.000 0.930 117 G N 0.030 108.828 108.800 -0.003 0.000 2.581 117 G HA2 0.387 4.347 3.960 0.000 0.000 0.194 117 G HA3 0.387 4.347 3.960 0.000 0.000 0.194 117 G C -0.517 174.399 174.900 0.027 0.000 1.814 117 G CA 0.504 45.612 45.100 0.014 0.000 0.745 117 G HN 0.510 nan 8.290 nan 0.000 0.802 118 V N 3.052 122.988 119.914 0.036 0.000 2.359 118 V HA 0.394 4.514 4.120 0.000 0.000 0.248 118 V C 1.550 177.682 176.094 0.063 0.000 1.091 118 V CA 0.525 62.857 62.300 0.053 0.000 1.103 118 V CB -0.010 31.845 31.823 0.052 0.000 1.176 118 V HN 0.687 nan 8.190 nan 0.000 0.488 119 A N 5.984 128.858 122.820 0.090 0.000 1.874 119 A HA 0.222 4.542 4.320 0.000 0.000 0.214 119 A C 0.898 178.595 177.584 0.188 0.000 1.189 119 A CA 0.953 53.066 52.037 0.125 0.000 0.615 119 A CB 0.052 19.165 19.000 0.188 0.000 0.830 119 A HN 0.614 nan 8.150 nan 0.000 0.443 120 I N -0.501 120.179 120.570 0.183 0.000 2.569 120 I HA 0.328 4.498 4.170 0.000 0.000 0.296 120 I C -0.307 175.873 176.117 0.106 0.000 1.028 120 I CA -0.998 60.390 61.300 0.146 0.000 1.082 120 I CB 2.152 40.229 38.000 0.129 0.000 1.264 120 I HN -0.031 nan 8.210 nan 0.000 0.429 121 K N 2.823 123.281 120.400 0.096 0.000 2.332 121 K HA 0.431 4.751 4.320 0.000 0.000 0.246 121 K C 0.508 177.162 176.600 0.090 0.000 1.066 121 K CA -0.067 56.272 56.287 0.087 0.000 0.898 121 K CB 0.390 32.942 32.500 0.087 0.000 1.192 121 K HN 0.688 nan 8.250 nan 0.000 0.509 122 A N -0.242 122.631 122.820 0.088 0.000 2.500 122 A HA 0.392 4.712 4.320 0.000 0.000 0.267 122 A C 0.568 178.221 177.584 0.116 0.000 1.290 122 A CA 0.530 52.622 52.037 0.091 0.000 0.928 122 A CB -0.313 18.730 19.000 0.072 0.000 1.066 122 A HN 0.570 nan 8.150 nan 0.000 0.516 123 G N -0.013 108.872 108.800 0.142 0.000 5.473 123 G HA2 0.366 4.326 3.960 0.000 0.000 0.206 123 G HA3 0.366 4.326 3.960 0.000 0.000 0.206 123 G C -0.047 175.004 174.900 0.252 0.000 0.904 123 G CA 0.518 45.734 45.100 0.192 0.000 0.697 123 G HN 0.706 nan 8.290 nan 0.000 0.279 124 S N -0.504 115.329 115.700 0.222 0.000 2.766 124 S HA 0.846 5.316 4.470 0.000 0.000 0.307 124 S C -0.561 174.036 174.600 -0.004 0.000 1.121 124 S CA -0.937 57.360 58.200 0.162 0.000 0.980 124 S CB 2.172 65.426 63.200 0.089 0.000 1.159 124 S HN 0.663 nan 8.310 nan 0.000 0.546 125 L N 0.962 122.017 121.223 -0.279 0.000 2.292 125 L HA 0.524 4.864 4.340 0.000 0.000 0.284 125 L C 0.284 176.999 176.870 -0.258 0.000 1.065 125 L CA -0.288 54.131 54.840 -0.702 0.000 0.806 125 L CB 0.030 41.612 42.059 -0.794 0.000 1.175 125 L HN 0.876 nan 8.230 nan 0.000 0.431 126 I N 3.373 123.813 120.570 -0.216 0.000 2.522 126 I HA 0.279 4.449 4.170 0.000 0.000 0.240 126 I C 0.899 177.122 176.117 0.177 0.000 1.078 126 I CA 0.756 62.057 61.300 0.001 0.000 1.422 126 I CB -0.058 37.930 38.000 -0.021 0.000 1.188 126 I HN 0.747 nan 8.210 nan 0.000 0.442 127 A N -0.173 122.726 122.820 0.132 0.000 2.525 127 A HA 0.748 5.068 4.320 0.000 0.000 0.291 127 A C -1.291 176.410 177.584 0.194 0.000 1.268 127 A CA -0.303 51.945 52.037 0.352 0.000 0.712 127 A CB 1.879 21.106 19.000 0.379 0.000 1.320 127 A HN -0.120 nan 8.150 nan 0.000 0.456 128 V N 1.318 121.435 119.914 0.339 0.000 2.658 128 V HA 0.241 4.361 4.120 0.000 0.000 0.259 128 V C -0.997 175.274 176.094 0.295 0.000 0.933 128 V CA 0.009 62.456 62.300 0.245 0.000 0.871 128 V CB 0.573 32.533 31.823 0.229 0.000 1.062 128 V HN 0.623 nan 8.190 nan 0.000 0.479 129 L N 4.418 125.819 121.223 0.297 0.000 2.361 129 L HA 0.497 4.837 4.340 0.000 0.000 0.278 129 L C -0.181 176.970 176.870 0.468 0.000 1.113 129 L CA 0.063 55.099 54.840 0.327 0.000 0.849 129 L CB 0.853 43.068 42.059 0.260 0.000 1.155 129 L HN 0.392 nan 8.230 nan 0.000 0.452 130 I N 4.886 125.688 120.570 0.386 0.000 2.321 130 I HA 0.270 4.440 4.170 0.000 0.000 0.291 130 I C -0.147 176.227 176.117 0.429 0.000 0.998 130 I CA -0.425 61.095 61.300 0.368 0.000 1.227 130 I CB 1.845 39.975 38.000 0.217 0.000 1.368 130 I HN 0.498 nan 8.210 nan 0.000 0.466 131 L N 7.212 128.695 121.223 0.434 0.000 2.276 131 L HA 0.452 4.792 4.340 0.000 0.000 0.286 131 L C -0.064 176.913 176.870 0.179 0.000 1.061 131 L CA -0.514 54.466 54.840 0.234 0.000 0.807 131 L CB 0.710 42.669 42.059 -0.166 0.000 1.177 131 L HN 0.590 nan 8.230 nan 0.000 0.429 132 R N 4.552 125.125 120.500 0.121 0.000 2.338 132 R HA 0.354 4.694 4.340 0.000 0.000 0.317 132 R C -1.041 175.231 176.300 -0.046 0.000 0.968 132 R CA -0.355 55.787 56.100 0.070 0.000 0.849 132 R CB 1.086 31.416 30.300 0.050 0.000 1.128 132 R HN 0.655 nan 8.270 nan 0.000 0.448 133 Q N 3.351 123.118 119.800 -0.055 0.000 2.340 133 Q HA 0.417 4.757 4.340 0.000 0.000 0.268 133 Q C -1.270 174.637 176.000 -0.155 0.000 1.031 133 Q CA -0.452 55.187 55.803 -0.274 0.000 0.804 133 Q CB 2.019 30.406 28.738 -0.586 0.000 1.286 133 Q HN 0.960 nan 8.270 nan 0.000 0.448 134 T N 0.539 114.987 114.554 -0.175 0.000 2.618 134 T HA 0.771 5.121 4.350 0.000 0.000 0.286 134 T C -0.841 173.756 174.700 -0.171 0.000 1.027 134 T CA -0.633 61.397 62.100 -0.117 0.000 1.063 134 T CB 1.446 70.304 68.868 -0.017 0.000 1.440 134 T HN 0.794 nan 8.240 nan 0.000 0.505 135 N N -1.272 117.323 118.700 -0.175 0.000 3.348 135 N HA 0.189 4.929 4.740 0.000 0.000 0.233 135 N C -1.193 174.171 175.510 -0.243 0.000 1.440 135 N CA -0.709 52.116 53.050 -0.376 0.000 0.887 135 N CB 0.091 38.467 38.487 -0.186 0.000 1.410 135 N HN 0.880 nan 8.380 nan 0.000 0.502 136 N N -1.536 116.989 118.700 -0.291 0.000 2.389 136 N HA 0.075 4.815 4.740 0.000 0.000 0.237 136 N C -0.561 175.018 175.510 0.114 0.000 1.148 136 N CA -0.355 52.683 53.050 -0.021 0.000 0.854 136 N CB 0.036 38.545 38.487 0.037 0.000 1.115 136 N HN 0.471 nan 8.380 nan 0.000 0.492 137 Y N 1.311 121.580 120.300 -0.051 0.000 2.673 137 Y HA 0.245 4.795 4.550 0.000 0.000 0.278 137 Y C 0.171 176.071 175.900 0.000 0.000 1.127 137 Y CA 0.248 58.342 58.100 -0.009 0.000 1.261 137 Y CB 0.443 38.910 38.460 0.012 0.000 1.412 137 Y HN 0.222 nan 8.280 nan 0.000 0.496 138 N N -1.564 117.122 118.700 -0.023 0.000 3.387 138 N HA 0.088 4.828 4.740 0.000 0.000 0.322 138 N C 0.009 175.482 175.510 -0.062 0.000 1.588 138 N CA 0.253 53.235 53.050 -0.113 0.000 0.778 138 N CB 0.530 38.942 38.487 -0.126 0.000 1.883 138 N HN -0.017 nan 8.380 nan 0.000 0.628 139 S N -1.349 114.306 115.700 -0.075 0.000 2.803 139 S HA 0.022 4.492 4.470 0.000 0.000 0.226 139 S C -0.279 174.228 174.600 -0.155 0.000 0.962 139 S CA -0.097 58.049 58.200 -0.091 0.000 0.968 139 S CB -0.907 62.246 63.200 -0.078 0.000 0.786 139 S HN 0.410 nan 8.310 nan 0.000 0.527 140 D N 3.055 123.362 120.400 -0.155 0.000 2.371 140 D HA 0.273 4.913 4.640 0.000 0.000 0.256 140 D C -0.629 175.389 176.300 -0.470 0.000 1.193 140 D CA 0.655 54.450 54.000 -0.342 0.000 0.881 140 D CB 0.547 41.308 40.800 -0.066 0.000 1.143 140 D HN 0.295 nan 8.370 nan 0.000 0.473 141 D N 3.866 123.765 120.400 -0.835 0.000 2.375 141 D HA 0.149 4.789 4.640 0.000 0.000 0.241 141 D C -1.229 174.683 176.300 -0.647 0.000 1.361 141 D CA -0.384 53.298 54.000 -0.529 0.000 0.995 141 D CB 0.082 40.712 40.800 -0.283 0.000 1.312 141 D HN 0.141 nan 8.370 nan 0.000 0.576 142 F N 0.538 120.514 119.950 0.045 0.000 2.594 142 F HA 0.448 4.975 4.527 0.000 0.000 0.335 142 F C 0.774 176.642 175.800 0.113 0.000 1.058 142 F CA -0.851 57.188 58.000 0.065 0.000 0.981 142 F CB 1.738 40.796 39.000 0.097 0.000 1.289 142 F HN -0.030 nan 8.300 nan 0.000 0.490 143 Q N 1.706 121.673 119.800 0.277 0.000 2.700 143 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 143 Q C -1.486 174.591 176.000 0.128 0.000 1.033 143 Q CA -0.538 55.382 55.803 0.194 0.000 0.804 143 Q CB 0.732 29.531 28.738 0.102 0.000 1.164 143 Q HN 0.420 nan 8.270 nan 0.000 0.500 144 F N 1.609 121.534 119.950 -0.041 0.000 2.506 144 F HA 0.001 4.528 4.527 0.000 0.000 0.353 144 F C 0.598 176.181 175.800 -0.361 0.000 1.194 144 F CA -0.133 57.739 58.000 -0.213 0.000 1.048 144 F CB -0.173 38.763 39.000 -0.106 0.000 1.160 144 F HN 0.111 nan 8.300 nan 0.000 0.598 145 V N 2.820 122.535 119.914 -0.331 0.000 2.953 145 V HA 0.301 4.421 4.120 0.000 0.000 0.304 145 V C -0.399 175.344 176.094 -0.584 0.000 1.073 145 V CA -0.766 61.380 62.300 -0.256 0.000 1.064 145 V CB 0.970 32.718 31.823 -0.126 0.000 1.047 145 V HN 0.659 nan 8.190 nan 0.000 0.478 146 W N 0.728 122.085 121.300 0.095 0.000 3.217 146 W HA 0.549 5.209 4.660 0.000 0.000 0.323 146 W C -0.620 175.940 176.519 0.067 0.000 1.216 146 W CA -0.566 56.833 57.345 0.090 0.000 1.194 146 W CB 1.346 30.890 29.460 0.139 0.000 1.397 146 W HN 0.306 nan 8.180 nan 0.000 0.537 147 N N 2.735 121.602 118.700 0.279 0.000 2.491 147 N HA 0.361 5.101 4.740 0.000 0.000 0.274 147 N C -1.227 174.363 175.510 0.133 0.000 1.023 147 N CA -0.482 52.656 53.050 0.147 0.000 0.902 147 N CB 1.762 40.367 38.487 0.196 0.000 1.267 147 N HN 0.213 nan 8.380 nan 0.000 0.503 148 I N 2.814 123.386 120.570 0.002 0.000 2.371 148 I HA 0.292 4.462 4.170 0.000 0.000 0.290 148 I C -0.250 175.770 176.117 -0.161 0.000 1.028 148 I CA -0.192 61.096 61.300 -0.020 0.000 1.345 148 I CB -0.346 37.639 38.000 -0.025 0.000 1.407 148 I HN 0.319 nan 8.210 nan 0.000 0.501 149 Y N 3.373 123.575 120.300 -0.164 0.000 2.536 149 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 149 Y C 0.212 176.101 175.900 -0.018 0.000 1.000 149 Y CA -1.119 56.919 58.100 -0.103 0.000 1.051 149 Y CB 2.028 40.389 38.460 -0.165 0.000 1.259 149 Y HN 0.600 nan 8.280 nan 0.000 0.468 150 A N 1.968 124.895 122.820 0.177 0.000 2.273 150 A HA 0.395 4.715 4.320 0.000 0.000 0.315 150 A C 0.061 177.743 177.584 0.163 0.000 1.256 150 A CA -0.731 51.386 52.037 0.133 0.000 0.851 150 A CB 0.189 19.233 19.000 0.073 0.000 1.172 150 A HN 0.875 nan 8.150 nan 0.000 0.508 151 N N 1.860 120.659 118.700 0.164 0.000 2.521 151 N HA -0.049 4.691 4.740 0.000 0.000 0.188 151 N C -0.208 175.359 175.510 0.095 0.000 1.146 151 N CA 0.495 53.629 53.050 0.140 0.000 0.893 151 N CB 0.133 38.695 38.487 0.126 0.000 0.975 151 N HN 0.860 nan 8.380 nan 0.000 0.451 152 N N 0.113 118.864 118.700 0.085 0.000 2.229 152 N HA 0.144 4.884 4.740 0.000 0.000 0.298 152 N C -1.454 174.096 175.510 0.068 0.000 1.114 152 N CA -0.493 52.597 53.050 0.066 0.000 0.776 152 N CB 1.554 40.073 38.487 0.053 0.000 1.501 152 N HN -0.243 nan 8.380 nan 0.000 0.474 153 D N 1.090 121.528 120.400 0.064 0.000 2.343 153 D HA 0.155 4.796 4.640 0.000 0.000 0.255 153 D C 0.433 176.774 176.300 0.069 0.000 1.187 153 D CA -0.038 54.003 54.000 0.068 0.000 0.875 153 D CB 1.632 42.469 40.800 0.061 0.000 1.136 153 D HN 0.225 nan 8.370 nan 0.000 0.469 154 V N 2.426 122.392 119.914 0.086 0.000 2.904 154 V HA 0.382 4.502 4.120 0.000 0.000 0.305 154 V C 0.677 176.833 176.094 0.105 0.000 1.067 154 V CA -0.528 61.831 62.300 0.098 0.000 1.044 154 V CB 1.884 33.787 31.823 0.133 0.000 1.050 154 V HN 0.278 nan 8.190 nan 0.000 0.475 155 V N 2.071 122.044 119.914 0.098 0.000 3.049 155 V HA 0.478 4.598 4.120 0.000 0.000 0.309 155 V C -0.617 175.519 176.094 0.070 0.000 1.148 155 V CA -0.509 61.835 62.300 0.074 0.000 0.990 155 V CB 2.424 34.277 31.823 0.050 0.000 1.039 155 V HN 0.520 nan 8.190 nan 0.000 0.430 156 V N 3.112 123.048 119.914 0.037 0.000 2.502 156 V HA 0.282 4.402 4.120 0.000 0.000 0.261 156 V C -2.537 173.553 176.094 -0.007 0.000 0.996 156 V CA -1.590 60.716 62.300 0.011 0.000 1.095 156 V CB 0.759 32.559 31.823 -0.039 0.000 1.325 156 V HN 0.744 nan 8.190 nan 0.000 0.574 157 P HA -0.168 nan 4.420 nan 0.000 0.267 157 P C 0.570 177.858 177.300 -0.019 0.000 1.145 157 P CA 1.131 64.228 63.100 -0.006 0.000 0.753 157 P CB 0.304 31.999 31.700 -0.007 0.000 0.748 158 T N 2.123 116.669 114.554 -0.013 0.000 2.913 158 T HA 0.539 4.889 4.350 0.000 0.000 0.297 158 T C 0.451 175.124 174.700 -0.045 0.000 1.029 158 T CA 0.366 62.456 62.100 -0.016 0.000 1.104 158 T CB -0.031 68.844 68.868 0.013 0.000 0.964 158 T HN 0.479 nan 8.240 nan 0.000 0.532 159 G N 1.534 110.296 108.800 -0.064 0.000 2.866 159 G HA2 0.623 4.583 3.960 0.000 0.000 0.289 159 G HA3 0.623 4.583 3.960 0.000 0.000 0.289 159 G C 0.190 174.992 174.900 -0.163 0.000 1.396 159 G CA -0.386 44.633 45.100 -0.134 0.000 0.848 159 G HN 0.997 nan 8.290 nan 0.000 0.515 160 G N -0.974 107.660 108.800 -0.277 0.000 2.134 160 G HA2 0.231 4.191 3.960 0.000 0.000 0.246 160 G HA3 0.231 4.191 3.960 0.000 0.000 0.246 160 G C 0.583 175.453 174.900 -0.050 0.000 1.024 160 G CA 0.482 45.439 45.100 -0.239 0.000 0.895 160 G HN 0.688 nan 8.290 nan 0.000 0.420 161 c N 1.984 120.660 118.600 0.127 0.000 2.580 161 c HA 0.204 4.774 4.570 0.000 0.000 0.371 161 c C 1.006 175.021 174.090 -0.125 0.000 1.308 161 c CA -0.457 55.881 56.329 0.015 0.000 2.428 161 c CB 0.991 43.558 42.510 0.095 0.000 2.529 161 c HN 0.844 nan 8.230 nan 0.000 0.657 162 D N 0.701 120.946 120.400 -0.258 0.000 2.349 162 D HA 0.186 4.826 4.640 0.000 0.000 0.266 162 D C -0.273 175.896 176.300 -0.219 0.000 1.293 162 D CA 0.124 53.933 54.000 -0.318 0.000 0.926 162 D CB 0.425 40.836 40.800 -0.648 0.000 1.090 162 D HN 0.282 nan 8.370 nan 0.000 0.502 163 V N 4.330 124.115 119.914 -0.215 0.000 2.276 163 V HA 0.126 4.246 4.120 0.000 0.000 0.249 163 V C 0.305 176.323 176.094 -0.127 0.000 1.160 163 V CA -0.445 61.715 62.300 -0.233 0.000 1.042 163 V CB 0.233 31.845 31.823 -0.352 0.000 1.224 163 V HN 0.501 nan 8.190 nan 0.000 0.496 164 S N 3.880 119.548 115.700 -0.052 0.000 2.499 164 S HA 0.723 5.193 4.470 0.000 0.000 0.275 164 S C 0.349 174.942 174.600 -0.011 0.000 1.257 164 S CA -0.224 57.973 58.200 -0.005 0.000 1.050 164 S CB 1.193 64.432 63.200 0.066 0.000 0.937 164 S HN 0.989 nan 8.310 nan 0.000 0.490 165 A N 3.951 126.761 122.820 -0.018 0.000 2.604 165 A HA 0.422 4.742 4.320 0.000 0.000 0.285 165 A C 0.766 178.342 177.584 -0.014 0.000 1.095 165 A CA -0.772 51.255 52.037 -0.016 0.000 0.842 165 A CB 0.585 19.568 19.000 -0.028 0.000 1.385 165 A HN 0.778 nan 8.150 nan 0.000 0.404 166 R N 1.050 121.546 120.500 -0.006 0.000 2.248 166 R HA -0.202 4.138 4.340 0.000 0.000 0.236 166 R C -0.018 176.276 176.300 -0.009 0.000 1.111 166 R CA 2.544 58.641 56.100 -0.005 0.000 0.894 166 R CB -0.319 29.980 30.300 -0.002 0.000 0.905 166 R HN 0.953 nan 8.270 nan 0.000 0.426 167 D N -3.814 116.580 120.400 -0.010 0.000 2.926 167 D HA -0.058 4.582 4.640 0.000 0.000 0.272 167 D C -0.899 175.393 176.300 -0.012 0.000 1.172 167 D CA -0.596 53.396 54.000 -0.012 0.000 0.731 167 D CB 0.616 41.410 40.800 -0.009 0.000 1.282 167 D HN 0.012 nan 8.370 nan 0.000 0.430 168 V N 1.044 120.949 119.914 -0.014 0.000 2.725 168 V HA 0.074 4.194 4.120 0.000 0.000 0.283 168 V C -0.094 175.994 176.094 -0.011 0.000 0.977 168 V CA 1.115 63.406 62.300 -0.016 0.000 1.184 168 V CB -1.115 30.700 31.823 -0.014 0.000 0.863 168 V HN 0.628 nan 8.190 nan 0.000 0.459 169 T N 6.658 121.205 114.554 -0.013 0.000 2.913 169 T HA 0.421 4.771 4.350 0.000 0.000 0.297 169 T C 0.019 174.716 174.700 -0.005 0.000 1.029 169 T CA -0.309 61.788 62.100 -0.006 0.000 1.104 169 T CB 1.421 70.286 68.868 -0.005 0.000 0.964 169 T HN 0.606 nan 8.240 nan 0.000 0.532 170 V N 2.391 122.309 119.914 0.006 0.000 2.713 170 V HA 0.474 4.594 4.120 0.000 0.000 0.307 170 V C 0.395 176.504 176.094 0.025 0.000 1.052 170 V CA -0.802 61.505 62.300 0.012 0.000 0.967 170 V CB 1.970 33.804 31.823 0.019 0.000 1.019 170 V HN 0.960 nan 8.190 nan 0.000 0.459 171 T N 4.401 118.975 114.554 0.033 0.000 2.779 171 T HA 0.529 4.879 4.350 0.000 0.000 0.280 171 T C -0.174 174.601 174.700 0.126 0.000 0.987 171 T CA -0.431 61.718 62.100 0.081 0.000 0.966 171 T CB 0.823 69.725 68.868 0.057 0.000 0.933 171 T HN 0.399 nan 8.240 nan 0.000 0.442 172 L N 6.195 127.496 121.223 0.129 0.000 2.601 172 L HA 0.120 4.460 4.340 0.000 0.000 0.277 172 L C -1.152 175.812 176.870 0.156 0.000 1.219 172 L CA -1.297 53.605 54.840 0.105 0.000 0.915 172 L CB -0.204 41.892 42.059 0.062 0.000 1.160 172 L HN 0.403 nan 8.230 nan 0.000 0.494 173 P HA 0.022 nan 4.420 nan 0.000 0.310 173 P C -0.517 176.822 177.300 0.064 0.000 1.309 173 P CA -0.254 62.933 63.100 0.144 0.000 0.753 173 P CB 0.286 32.040 31.700 0.090 0.000 1.491 174 D N -4.219 116.217 120.400 0.060 0.000 9.143 174 D HA -0.226 4.414 4.640 0.000 0.000 0.348 174 D C 0.671 176.908 176.300 -0.105 0.000 2.867 174 D CA 0.693 54.724 54.000 0.051 0.000 2.085 174 D CB -1.564 39.253 40.800 0.030 0.000 1.165 174 D HN 0.350 nan 8.370 nan 0.000 1.153 175 Y N -0.243 119.925 120.300 -0.221 0.000 2.184 175 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 175 Y C -0.870 174.739 175.900 -0.484 0.000 1.129 175 Y CA 1.234 59.143 58.100 -0.318 0.000 1.144 175 Y CB -1.242 37.131 38.460 -0.146 0.000 0.995 175 Y HN 0.288 nan 8.280 nan 0.000 0.513 176 P HA 0.129 nan 4.420 nan 0.000 0.244 176 P C -0.105 177.044 177.300 -0.251 0.000 1.723 176 P CA 0.689 63.693 63.100 -0.159 0.000 1.110 176 P CB -0.052 31.608 31.700 -0.068 0.000 1.972 177 G N -0.049 108.446 108.800 -0.508 0.000 2.530 177 G HA2 0.506 4.466 3.960 0.000 0.000 0.316 177 G HA3 0.506 4.466 3.960 0.000 0.000 0.316 177 G C -1.235 173.690 174.900 0.041 0.000 1.298 177 G CA -0.694 44.206 45.100 -0.333 0.000 0.948 177 G HN 0.284 nan 8.290 nan 0.000 0.486 178 S N 0.497 116.272 115.700 0.126 0.000 2.428 178 S HA 0.277 4.747 4.470 0.000 0.000 0.269 178 S C -0.764 173.889 174.600 0.089 0.000 1.026 178 S CA -0.355 57.923 58.200 0.130 0.000 1.019 178 S CB 0.481 63.728 63.200 0.078 0.000 1.191 178 S HN 1.711 nan 8.310 nan 0.000 0.429 179 V N 3.207 123.173 119.914 0.087 0.000 2.260 179 V HA 0.634 4.754 4.120 0.000 0.000 0.263 179 V C -2.451 173.665 176.094 0.037 0.000 1.036 179 V CA -2.132 60.201 62.300 0.055 0.000 0.874 179 V CB 0.450 32.304 31.823 0.052 0.000 1.116 179 V HN 0.652 nan 8.190 nan 0.000 0.454 180 P HA 0.088 nan 4.420 nan 0.000 0.255 180 P C 0.111 177.422 177.300 0.017 0.000 1.173 180 P CA 0.590 63.706 63.100 0.026 0.000 0.780 180 P CB 0.628 32.343 31.700 0.026 0.000 0.758 181 I N 6.650 127.226 120.570 0.010 0.000 2.471 181 I HA 0.131 4.301 4.170 0.000 0.000 0.286 181 I C -1.798 174.320 176.117 0.003 0.000 1.079 181 I CA -2.299 59.003 61.300 0.003 0.000 1.398 181 I CB 0.352 38.348 38.000 -0.007 0.000 1.403 181 I HN 0.105 nan 8.210 nan 0.000 0.530 182 P HA 0.331 nan 4.420 nan 0.000 0.271 182 P C -0.972 176.329 177.300 0.002 0.000 1.226 182 P CA -0.013 63.089 63.100 0.003 0.000 0.765 182 P CB 0.560 32.262 31.700 0.004 0.000 0.835 183 L N 2.403 123.628 121.223 0.003 0.000 2.639 183 L HA 0.447 4.787 4.340 0.000 0.000 0.264 183 L C -0.495 176.382 176.870 0.011 0.000 0.948 183 L CA -0.057 54.785 54.840 0.003 0.000 0.912 183 L CB 2.278 44.333 42.059 -0.006 0.000 1.294 183 L HN 0.304 nan 8.230 nan 0.000 0.412 184 T N 2.707 117.279 114.554 0.030 0.000 2.906 184 T HA 0.879 5.229 4.350 0.000 0.000 0.295 184 T C -1.664 173.092 174.700 0.094 0.000 1.075 184 T CA -0.451 61.683 62.100 0.057 0.000 1.005 184 T CB 1.879 70.783 68.868 0.060 0.000 1.136 184 T HN 0.234 nan 8.240 nan 0.000 0.498 185 V N 4.706 124.702 119.914 0.136 0.000 2.789 185 V HA 0.568 4.688 4.120 0.000 0.000 0.300 185 V C -1.430 174.797 176.094 0.222 0.000 1.184 185 V CA -0.903 61.483 62.300 0.143 0.000 0.930 185 V CB 1.483 33.373 31.823 0.112 0.000 1.041 185 V HN 0.987 nan 8.190 nan 0.000 0.430 186 Y N 2.194 122.502 120.300 0.013 0.000 2.609 186 Y HA 0.921 5.471 4.550 0.000 0.000 0.342 186 Y C -0.408 175.507 175.900 0.025 0.000 1.058 186 Y CA -1.040 57.072 58.100 0.020 0.000 1.055 186 Y CB 1.498 39.964 38.460 0.010 0.000 1.292 186 Y HN 0.533 nan 8.280 nan 0.000 0.476 187 c N 0.441 119.068 118.600 0.046 0.000 2.630 187 c HA 0.784 5.354 4.570 0.000 0.000 0.346 187 c C 1.566 175.664 174.090 0.014 0.000 1.245 187 c CA -0.093 56.214 56.329 -0.037 0.000 1.804 187 c CB 1.303 43.840 42.510 0.045 0.000 2.279 187 c HN 1.115 nan 8.230 nan 0.000 0.498 188 A N 0.098 122.903 122.820 -0.025 0.000 2.015 188 A HA 0.033 4.353 4.320 0.000 0.000 0.219 188 A C 0.701 178.302 177.584 0.028 0.000 1.163 188 A CA 1.661 53.700 52.037 0.004 0.000 0.646 188 A CB -0.107 18.875 19.000 -0.029 0.000 0.806 188 A HN 0.744 nan 8.150 nan 0.000 0.448 189 K N 0.087 120.506 120.400 0.031 0.000 2.541 189 K HA 0.246 4.566 4.320 0.000 0.000 0.250 189 K C -0.821 175.812 176.600 0.056 0.000 0.950 189 K CA -0.251 56.058 56.287 0.038 0.000 0.805 189 K CB 1.602 34.117 32.500 0.024 0.000 1.166 189 K HN 0.070 nan 8.250 nan 0.000 0.430 190 S N 3.653 119.387 115.700 0.058 0.000 2.780 190 S HA -0.099 4.371 4.470 0.000 0.000 0.339 190 S C -0.143 174.493 174.600 0.060 0.000 1.183 190 S CA 0.264 58.502 58.200 0.062 0.000 1.358 190 S CB -0.462 62.769 63.200 0.052 0.000 1.167 190 S HN 0.418 nan 8.310 nan 0.000 0.556 191 Q N 3.570 123.413 119.800 0.072 0.000 2.340 191 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 191 Q C -0.932 175.109 176.000 0.068 0.000 1.031 191 Q CA -1.134 54.716 55.803 0.079 0.000 0.804 191 Q CB 0.620 29.425 28.738 0.112 0.000 1.286 191 Q HN 0.399 nan 8.270 nan 0.000 0.448 192 N N 2.359 121.091 118.700 0.053 0.000 2.411 192 N HA 0.129 4.869 4.740 0.000 0.000 0.265 192 N C -1.070 174.443 175.510 0.006 0.000 1.266 192 N CA 0.454 53.523 53.050 0.033 0.000 0.889 192 N CB 0.376 38.881 38.487 0.030 0.000 1.069 192 N HN 0.534 nan 8.380 nan 0.000 0.476 193 L N 0.781 121.991 121.223 -0.021 0.000 2.304 193 L HA 0.836 5.176 4.340 0.000 0.000 0.268 193 L C 0.880 177.711 176.870 -0.065 0.000 1.010 193 L CA -0.766 54.016 54.840 -0.097 0.000 0.813 193 L CB 1.758 43.769 42.059 -0.079 0.000 1.315 193 L HN 0.600 nan 8.230 nan 0.000 0.445 194 G N -0.058 108.679 108.800 -0.106 0.000 2.677 194 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 194 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 194 G C -2.283 172.563 174.900 -0.089 0.000 1.435 194 G CA -0.308 44.755 45.100 -0.061 0.000 0.826 194 G HN 0.580 nan 8.290 nan 0.000 0.491 195 Y N -1.302 118.811 120.300 -0.312 0.000 2.620 195 Y HA 0.720 5.271 4.550 0.000 0.000 0.331 195 Y C -1.914 173.889 175.900 -0.163 0.000 1.173 195 Y CA -2.328 55.519 58.100 -0.422 0.000 1.076 195 Y CB 0.808 38.675 38.460 -0.989 0.000 1.336 195 Y HN 1.300 nan 8.280 nan 0.000 0.459 196 Y N 1.395 121.593 120.300 -0.170 0.000 2.524 196 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 196 Y C -1.655 174.268 175.900 0.038 0.000 1.005 196 Y CA -2.587 55.418 58.100 -0.158 0.000 1.025 196 Y CB 1.550 39.953 38.460 -0.095 0.000 1.275 196 Y HN 0.752 nan 8.280 nan 0.000 0.460 197 L N 4.319 125.744 121.223 0.338 0.000 2.387 197 L HA 0.291 4.631 4.340 0.000 0.000 0.267 197 L C 0.128 177.280 176.870 0.470 0.000 1.197 197 L CA -0.507 54.539 54.840 0.344 0.000 1.070 197 L CB -0.467 41.802 42.059 0.349 0.000 1.349 197 L HN 0.751 nan 8.230 nan 0.000 0.422 198 S N 0.737 116.722 115.700 0.475 0.000 2.498 198 S HA 0.625 5.095 4.470 0.000 0.000 0.281 198 S C 0.476 175.280 174.600 0.342 0.000 1.265 198 S CA -0.146 58.336 58.200 0.468 0.000 1.071 198 S CB 1.456 64.969 63.200 0.521 0.000 0.894 198 S HN 0.695 nan 8.310 nan 0.000 0.491 199 G N 1.564 110.577 108.800 0.356 0.000 2.570 199 G HA2 0.614 4.574 3.960 0.000 0.000 0.310 199 G HA3 0.614 4.574 3.960 0.000 0.000 0.310 199 G C -1.444 173.603 174.900 0.245 0.000 1.266 199 G CA -0.749 44.573 45.100 0.371 0.000 0.825 199 G HN 0.662 nan 8.290 nan 0.000 0.483 200 T N 0.354 115.062 114.554 0.256 0.000 2.841 200 T HA 0.651 5.001 4.350 0.000 0.000 0.285 200 T C -0.299 174.421 174.700 0.033 0.000 0.991 200 T CA -0.209 61.947 62.100 0.094 0.000 0.966 200 T CB 1.672 70.589 68.868 0.081 0.000 0.962 200 T HN 0.627 nan 8.240 nan 0.000 0.438 201 T N 1.034 115.529 114.554 -0.099 0.000 2.937 201 T HA 0.677 5.027 4.350 0.000 0.000 0.283 201 T C -0.044 174.614 174.700 -0.069 0.000 1.012 201 T CA -0.578 61.432 62.100 -0.149 0.000 0.997 201 T CB 0.868 69.577 68.868 -0.264 0.000 1.136 201 T HN 0.608 nan 8.240 nan 0.000 0.551 202 A N 2.756 125.538 122.820 -0.062 0.000 3.154 202 A HA 0.611 4.931 4.320 0.000 0.000 0.310 202 A C -0.484 177.074 177.584 -0.042 0.000 1.093 202 A CA -0.422 51.593 52.037 -0.037 0.000 1.006 202 A CB -0.576 18.411 19.000 -0.022 0.000 1.084 202 A HN 0.859 nan 8.150 nan 0.000 0.549 203 D N -2.426 117.941 120.400 -0.055 0.000 3.024 203 D HA 0.275 4.915 4.640 0.000 0.000 0.354 203 D C 0.261 176.528 176.300 -0.056 0.000 1.431 203 D CA 0.257 54.228 54.000 -0.049 0.000 0.842 203 D CB 0.487 41.258 40.800 -0.049 0.000 1.437 203 D HN 0.201 nan 8.370 nan 0.000 0.507 204 A N -0.793 121.998 122.820 -0.050 0.000 2.348 204 A HA 0.524 4.844 4.320 0.000 0.000 0.224 204 A C 1.541 179.089 177.584 -0.060 0.000 1.227 204 A CA 0.947 52.954 52.037 -0.050 0.000 0.885 204 A CB -0.450 18.527 19.000 -0.037 0.000 0.933 204 A HN 0.623 nan 8.150 nan 0.000 0.506 205 G N -0.260 108.500 108.800 -0.067 0.000 2.985 205 G HA2 0.015 3.975 3.960 0.000 0.000 0.209 205 G HA3 0.015 3.975 3.960 0.000 0.000 0.209 205 G C 0.424 175.259 174.900 -0.108 0.000 1.165 205 G CA -0.087 44.969 45.100 -0.073 0.000 0.776 205 G HN 0.424 nan 8.290 nan 0.000 0.541 206 N N 0.559 119.181 118.700 -0.130 0.000 2.730 206 N HA -0.199 4.541 4.740 0.000 0.000 0.266 206 N C 1.055 176.402 175.510 -0.272 0.000 0.949 206 N CA 1.269 54.205 53.050 -0.190 0.000 0.829 206 N CB -0.649 37.748 38.487 -0.149 0.000 0.916 206 N HN 0.626 nan 8.380 nan 0.000 0.558 207 S N -2.113 113.405 115.700 -0.305 0.000 2.874 207 S HA 0.268 4.738 4.470 0.000 0.000 0.257 207 S C 0.089 174.491 174.600 -0.329 0.000 0.975 207 S CA -0.494 57.503 58.200 -0.339 0.000 1.326 207 S CB 0.146 63.261 63.200 -0.140 0.000 1.215 207 S HN 0.231 nan 8.310 nan 0.000 0.679 208 I N 3.261 123.643 120.570 -0.313 0.000 2.697 208 I HA 0.431 4.601 4.170 0.000 0.000 0.279 208 I C -0.770 175.272 176.117 -0.126 0.000 1.171 208 I CA -0.817 60.402 61.300 -0.135 0.000 1.135 208 I CB 0.092 38.053 38.000 -0.065 0.000 1.445 208 I HN 0.097 nan 8.210 nan 0.000 0.541 209 F N 2.381 122.320 119.950 -0.017 0.000 2.650 209 F HA -0.023 4.504 4.527 0.000 0.000 0.355 209 F C 1.832 177.612 175.800 -0.033 0.000 1.163 209 F CA 0.150 58.139 58.000 -0.018 0.000 1.374 209 F CB 0.114 39.105 39.000 -0.014 0.000 1.065 209 F HN 0.376 nan 8.300 nan 0.000 0.616 210 T N -1.012 113.628 114.554 0.143 0.000 2.833 210 T HA 0.190 4.540 4.350 0.000 0.000 0.312 210 T C -0.334 174.390 174.700 0.039 0.000 1.085 210 T CA -0.938 61.198 62.100 0.060 0.000 0.955 210 T CB 0.559 69.449 68.868 0.037 0.000 1.353 210 T HN 0.670 nan 8.240 nan 0.000 0.544 211 N N -0.613 118.092 118.700 0.007 0.000 2.399 211 N HA 0.269 5.009 4.740 0.000 0.000 0.280 211 N C -1.262 174.248 175.510 -0.001 0.000 1.008 211 N CA -0.605 52.435 53.050 -0.015 0.000 0.894 211 N CB 1.277 39.737 38.487 -0.045 0.000 1.273 211 N HN 0.553 nan 8.380 nan 0.000 0.486 212 T N 2.241 116.797 114.554 0.004 0.000 3.579 212 T HA 0.530 4.880 4.350 0.000 0.000 0.328 212 T C -0.390 174.322 174.700 0.020 0.000 1.481 212 T CA -0.339 61.770 62.100 0.014 0.000 1.144 212 T CB 0.029 68.907 68.868 0.017 0.000 1.205 212 T HN 0.608 nan 8.240 nan 0.000 0.812 213 A N 0.873 123.708 122.820 0.025 0.000 2.608 213 A HA 0.738 5.058 4.320 0.000 0.000 0.292 213 A C 0.554 178.174 177.584 0.061 0.000 1.066 213 A CA -0.673 51.394 52.037 0.051 0.000 0.676 213 A CB 1.062 20.096 19.000 0.057 0.000 1.277 213 A HN 0.290 nan 8.150 nan 0.000 0.413 214 S N -0.027 115.731 115.700 0.096 0.000 2.559 214 S HA 0.272 4.742 4.470 0.000 0.000 0.226 214 S C 0.074 174.776 174.600 0.171 0.000 1.000 214 S CA -0.271 57.987 58.200 0.096 0.000 0.948 214 S CB -0.407 62.835 63.200 0.070 0.000 0.870 214 S HN 0.690 nan 8.310 nan 0.000 0.497 215 F N 2.894 122.846 119.950 0.002 0.000 2.438 215 F HA 0.354 4.881 4.527 0.000 0.000 0.360 215 F C 0.669 176.472 175.800 0.004 0.000 1.118 215 F CA -0.452 57.550 58.000 0.004 0.000 1.164 215 F CB 0.322 39.324 39.000 0.003 0.000 1.131 215 F HN 0.176 nan 8.300 nan 0.000 0.527 216 S N 6.803 122.725 115.700 0.369 0.000 3.242 216 S HA -0.141 4.329 4.470 0.000 0.000 0.357 216 S C -2.185 172.377 174.600 -0.063 0.000 0.897 216 S CA -0.356 57.893 58.200 0.082 0.000 1.349 216 S CB -0.798 62.393 63.200 -0.014 0.000 0.981 216 S HN 0.648 nan 8.310 nan 0.000 0.558 217 P HA 0.213 nan 4.420 nan 0.000 0.248 217 P C 0.287 177.563 177.300 -0.040 0.000 1.550 217 P CA 0.342 63.427 63.100 -0.025 0.000 1.252 217 P CB -0.491 31.212 31.700 0.005 0.000 1.869 218 A N 4.179 126.953 122.820 -0.076 0.000 2.483 218 A HA 0.046 4.366 4.320 0.000 0.000 0.238 218 A C 0.540 178.097 177.584 -0.045 0.000 1.070 218 A CA -0.099 51.899 52.037 -0.065 0.000 0.770 218 A CB -0.052 18.890 19.000 -0.096 0.000 1.008 218 A HN 0.490 nan 8.150 nan 0.000 0.497 219 Q N 0.439 120.222 119.800 -0.028 0.000 2.288 219 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 219 Q C 0.784 176.770 176.000 -0.024 0.000 0.957 219 Q CA 0.611 56.403 55.803 -0.018 0.000 0.919 219 Q CB 1.179 29.915 28.738 -0.003 0.000 1.185 219 Q HN 1.548 nan 8.270 nan 0.000 0.408 220 G N 1.611 110.397 108.800 -0.023 0.000 2.353 220 G HA2 -0.196 3.764 3.960 0.000 0.000 0.294 220 G HA3 -0.196 3.764 3.960 0.000 0.000 0.294 220 G C -0.463 174.411 174.900 -0.043 0.000 1.077 220 G CA -0.225 44.860 45.100 -0.024 0.000 1.098 220 G HN 0.439 nan 8.290 nan 0.000 0.511 221 V N 0.597 120.478 119.914 -0.055 0.000 2.385 221 V HA 0.801 4.921 4.120 0.000 0.000 0.277 221 V C 0.838 176.879 176.094 -0.088 0.000 1.012 221 V CA 0.195 62.442 62.300 -0.088 0.000 0.832 221 V CB 0.953 32.709 31.823 -0.113 0.000 1.028 221 V HN 1.032 nan 8.190 nan 0.000 0.436 222 G N 3.007 111.761 108.800 -0.078 0.000 3.243 222 G HA2 0.845 4.805 3.960 0.000 0.000 0.248 222 G HA3 0.845 4.805 3.960 0.000 0.000 0.248 222 G C -1.242 173.625 174.900 -0.054 0.000 1.267 222 G CA -0.634 44.445 45.100 -0.035 0.000 0.906 222 G HN 0.425 nan 8.290 nan 0.000 0.592 223 V N -0.793 119.168 119.914 0.079 0.000 3.159 223 V HA 0.747 4.867 4.120 0.000 0.000 0.308 223 V C -0.926 175.348 176.094 0.300 0.000 1.190 223 V CA -0.627 61.724 62.300 0.085 0.000 1.037 223 V CB 2.128 33.937 31.823 -0.024 0.000 1.060 223 V HN 0.800 nan 8.190 nan 0.000 0.437 224 Q N 1.906 121.836 119.800 0.216 0.000 3.088 224 Q HA 0.400 4.740 4.340 0.000 0.000 0.205 224 Q C -1.370 174.733 176.000 0.173 0.000 0.782 224 Q CA -0.353 55.618 55.803 0.281 0.000 0.897 224 Q CB 1.040 29.879 28.738 0.170 0.000 1.495 224 Q HN 0.737 nan 8.270 nan 0.000 0.459 225 L N 0.972 122.290 121.223 0.160 0.000 2.453 225 L HA 0.325 4.665 4.340 0.000 0.000 0.274 225 L C 0.489 177.420 176.870 0.101 0.000 1.270 225 L CA 0.396 55.291 54.840 0.092 0.000 0.822 225 L CB 0.163 42.262 42.059 0.068 0.000 1.091 225 L HN 0.591 nan 8.230 nan 0.000 0.546 226 T N 0.045 114.647 114.554 0.079 0.000 3.933 226 T HA 0.231 4.581 4.350 0.000 0.000 0.357 226 T C -0.794 173.942 174.700 0.061 0.000 1.077 226 T CA -0.942 61.200 62.100 0.070 0.000 1.082 226 T CB 0.521 69.426 68.868 0.062 0.000 1.158 226 T HN 0.712 nan 8.240 nan 0.000 0.472 227 R N 4.269 124.807 120.500 0.064 0.000 2.429 227 R HA 0.389 4.729 4.340 0.000 0.000 0.302 227 R C -0.040 176.286 176.300 0.043 0.000 1.268 227 R CA -0.332 55.803 56.100 0.058 0.000 1.090 227 R CB -0.930 29.414 30.300 0.074 0.000 1.102 227 R HN 0.818 nan 8.270 nan 0.000 0.522 228 N N 2.055 120.776 118.700 0.036 0.000 2.608 228 N HA -0.240 4.500 4.740 0.000 0.000 0.273 228 N C 0.707 176.233 175.510 0.028 0.000 1.133 228 N CA 0.368 53.435 53.050 0.029 0.000 0.726 228 N CB -0.592 37.910 38.487 0.025 0.000 0.890 228 N HN 1.040 nan 8.380 nan 0.000 0.548 229 G N -0.218 108.601 108.800 0.030 0.000 2.990 229 G HA2 -0.381 3.579 3.960 0.000 0.000 0.225 229 G HA3 -0.381 3.579 3.960 0.000 0.000 0.225 229 G C 0.288 175.205 174.900 0.029 0.000 1.304 229 G CA 0.616 45.733 45.100 0.028 0.000 0.816 229 G HN 0.494 nan 8.290 nan 0.000 0.528 230 T N 3.191 117.761 114.554 0.028 0.000 2.775 230 T HA 0.505 4.855 4.350 0.000 0.000 0.281 230 T C 0.981 175.702 174.700 0.035 0.000 0.908 230 T CA 0.098 62.213 62.100 0.025 0.000 1.123 230 T CB 0.421 69.301 68.868 0.020 0.000 0.879 230 T HN 0.420 nan 8.240 nan 0.000 0.547 231 I N 3.315 123.907 120.570 0.037 0.000 2.836 231 I HA 0.217 4.387 4.170 0.000 0.000 0.285 231 I C 0.439 176.584 176.117 0.048 0.000 1.174 231 I CA -0.162 61.169 61.300 0.052 0.000 1.405 231 I CB 0.630 38.662 38.000 0.053 0.000 1.385 231 I HN 0.476 nan 8.210 nan 0.000 0.594 232 I N 6.728 127.343 120.570 0.075 0.000 2.411 232 I HA 0.298 4.468 4.170 0.000 0.000 0.284 232 I C -2.229 173.948 176.117 0.100 0.000 1.012 232 I CA -1.852 59.487 61.300 0.065 0.000 1.119 232 I CB 1.500 39.543 38.000 0.072 0.000 1.261 232 I HN 0.303 nan 8.210 nan 0.000 0.448 233 P HA 0.262 nan 4.420 nan 0.000 0.276 233 P C -0.195 177.115 177.300 0.016 0.000 1.252 233 P CA -0.314 62.781 63.100 -0.008 0.000 0.802 233 P CB 1.100 32.766 31.700 -0.057 0.000 1.035 234 A N 1.651 124.438 122.820 -0.054 0.000 2.455 234 A HA -0.019 4.301 4.320 0.000 0.000 0.244 234 A C 1.090 178.658 177.584 -0.026 0.000 1.099 234 A CA 0.190 52.248 52.037 0.035 0.000 0.786 234 A CB -1.118 17.836 19.000 -0.076 0.000 1.051 234 A HN 0.766 nan 8.150 nan 0.000 0.508 235 N N -0.830 117.844 118.700 -0.044 0.000 2.644 235 N HA -0.232 4.508 4.740 0.000 0.000 0.248 235 N C -0.153 175.220 175.510 -0.228 0.000 1.150 235 N CA 1.538 54.385 53.050 -0.338 0.000 0.727 235 N CB -0.920 37.373 38.487 -0.323 0.000 1.091 235 N HN 0.735 nan 8.380 nan 0.000 0.556 236 N N 0.713 119.361 118.700 -0.086 0.000 3.194 236 N HA 0.106 4.846 4.740 0.000 0.000 0.271 236 N C -0.896 174.553 175.510 -0.102 0.000 1.308 236 N CA -0.151 52.845 53.050 -0.089 0.000 1.042 236 N CB 0.512 38.957 38.487 -0.070 0.000 1.310 236 N HN -0.032 nan 8.380 nan 0.000 0.502 237 T N 0.796 115.308 114.554 -0.071 0.000 2.923 237 T HA 0.015 4.365 4.350 0.000 0.000 0.309 237 T C 0.066 174.617 174.700 -0.248 0.000 1.059 237 T CA 0.238 62.273 62.100 -0.108 0.000 1.133 237 T CB 0.382 69.244 68.868 -0.010 0.000 1.053 237 T HN 0.073 nan 8.240 nan 0.000 0.530 238 V N 2.484 122.109 119.914 -0.481 0.000 2.769 238 V HA 0.534 4.654 4.120 0.000 0.000 0.312 238 V C 0.367 176.319 176.094 -0.237 0.000 1.061 238 V CA -1.024 61.036 62.300 -0.399 0.000 0.931 238 V CB 2.146 33.633 31.823 -0.559 0.000 1.010 238 V HN 0.933 nan 8.190 nan 0.000 0.433 239 S N 1.619 117.261 115.700 -0.097 0.000 2.603 239 S HA 0.604 5.074 4.470 0.000 0.000 0.268 239 S C 0.388 175.008 174.600 0.033 0.000 1.317 239 S CA -0.099 58.085 58.200 -0.026 0.000 1.012 239 S CB 0.595 63.785 63.200 -0.017 0.000 0.926 239 S HN 0.616 nan 8.310 nan 0.000 0.539 240 L N 2.090 123.333 121.223 0.034 0.000 2.718 240 L HA 0.349 4.689 4.340 0.000 0.000 0.247 240 L C 1.652 178.540 176.870 0.031 0.000 1.028 240 L CA 0.187 55.055 54.840 0.047 0.000 1.031 240 L CB -1.155 40.932 42.059 0.047 0.000 1.910 240 L HN 0.951 nan 8.230 nan 0.000 0.526 241 G N 1.674 110.487 108.800 0.022 0.000 2.634 241 G HA2 -0.429 3.531 3.960 0.000 0.000 0.318 241 G HA3 -0.429 3.531 3.960 0.000 0.000 0.318 241 G C 0.530 175.448 174.900 0.030 0.000 1.207 241 G CA 0.364 45.477 45.100 0.023 0.000 0.987 241 G HN 0.661 nan 8.290 nan 0.000 0.547 242 A N -0.175 122.663 122.820 0.030 0.000 2.517 242 A HA 0.462 4.782 4.320 0.000 0.000 0.284 242 A C 0.278 177.889 177.584 0.044 0.000 1.195 242 A CA 1.065 53.123 52.037 0.035 0.000 0.873 242 A CB -0.407 18.610 19.000 0.029 0.000 1.055 242 A HN 1.679 nan 8.150 nan 0.000 0.538 243 V N 4.058 124.005 119.914 0.056 0.000 2.380 243 V HA 0.471 4.591 4.120 0.000 0.000 0.268 243 V C 0.999 177.152 176.094 0.098 0.000 1.008 243 V CA 0.140 62.487 62.300 0.078 0.000 0.823 243 V CB 0.548 32.417 31.823 0.078 0.000 1.053 243 V HN 0.966 nan 8.190 nan 0.000 0.446 244 G N 2.484 111.345 108.800 0.101 0.000 3.387 244 G HA2 0.209 4.169 3.960 0.000 0.000 0.195 244 G HA3 0.209 4.169 3.960 0.000 0.000 0.195 244 G C 1.276 176.295 174.900 0.197 0.000 1.853 244 G CA 0.858 46.027 45.100 0.115 0.000 0.879 244 G HN 0.550 nan 8.290 nan 0.000 0.651 245 T N -1.510 113.133 114.554 0.148 0.000 3.054 245 T HA 0.108 4.458 4.350 0.000 0.000 0.259 245 T C 1.167 175.799 174.700 -0.113 0.000 1.092 245 T CA 0.794 62.994 62.100 0.167 0.000 1.121 245 T CB -0.092 68.820 68.868 0.075 0.000 0.912 245 T HN 0.102 nan 8.240 nan 0.000 0.489 246 S N 2.695 118.352 115.700 -0.072 0.000 2.700 246 S HA 0.570 5.040 4.470 0.000 0.000 0.321 246 S C 0.663 175.178 174.600 -0.141 0.000 1.161 246 S CA -0.537 57.576 58.200 -0.144 0.000 1.078 246 S CB -0.212 62.952 63.200 -0.060 0.000 1.302 246 S HN 0.731 nan 8.310 nan 0.000 0.540 247 A N 4.177 126.772 122.820 -0.376 0.000 2.522 247 A HA 0.130 4.450 4.320 0.000 0.000 0.285 247 A C 0.477 178.054 177.584 -0.011 0.000 1.222 247 A CA -0.162 51.780 52.037 -0.159 0.000 0.931 247 A CB -0.698 18.139 19.000 -0.272 0.000 1.003 247 A HN 0.594 nan 8.150 nan 0.000 0.560 248 V N 3.291 123.240 119.914 0.058 0.000 2.614 248 V HA 0.275 4.395 4.120 0.000 0.000 0.291 248 V C 1.025 177.142 176.094 0.039 0.000 1.049 248 V CA 0.085 62.408 62.300 0.038 0.000 1.038 248 V CB 1.305 33.156 31.823 0.047 0.000 0.980 248 V HN 0.870 nan 8.190 nan 0.000 0.481 249 S N 2.990 118.701 115.700 0.018 0.000 2.687 249 S HA 0.555 5.025 4.470 0.000 0.000 0.283 249 S C 0.820 175.420 174.600 0.000 0.000 1.170 249 S CA -0.720 57.487 58.200 0.011 0.000 1.008 249 S CB 1.121 64.326 63.200 0.007 0.000 1.026 249 S HN 0.588 nan 8.310 nan 0.000 0.541 250 L N 2.349 123.562 121.223 -0.016 0.000 2.249 250 L HA 0.289 4.629 4.340 0.000 0.000 0.207 250 L C 1.771 178.650 176.870 0.015 0.000 1.090 250 L CA 0.511 55.334 54.840 -0.027 0.000 0.802 250 L CB -0.630 41.372 42.059 -0.095 0.000 0.947 250 L HN 1.008 nan 8.230 nan 0.000 0.453 251 G N 1.148 109.956 108.800 0.013 0.000 2.160 251 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 251 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 251 G C 0.147 175.066 174.900 0.030 0.000 1.022 251 G CA -0.255 44.859 45.100 0.023 0.000 0.741 251 G HN 0.199 nan 8.290 nan 0.000 0.508 252 L N 0.739 121.977 121.223 0.026 0.000 2.462 252 L HA 0.385 4.725 4.340 0.000 0.000 0.272 252 L C 0.499 177.387 176.870 0.029 0.000 1.166 252 L CA 0.386 55.245 54.840 0.033 0.000 0.880 252 L CB 0.751 42.822 42.059 0.020 0.000 1.142 252 L HN 0.140 nan 8.230 nan 0.000 0.473 253 T N 2.447 117.023 114.554 0.038 0.000 3.331 253 T HA 0.362 4.712 4.350 0.000 0.000 0.381 253 T C 0.427 175.154 174.700 0.045 0.000 1.656 253 T CA -0.534 61.589 62.100 0.039 0.000 1.453 253 T CB 0.896 69.790 68.868 0.043 0.000 1.066 253 T HN 0.677 nan 8.240 nan 0.000 0.655 254 A N 3.685 126.522 122.820 0.029 0.000 2.524 254 A HA 0.180 4.500 4.320 0.000 0.000 0.271 254 A C 0.465 178.083 177.584 0.057 0.000 1.097 254 A CA 0.228 52.277 52.037 0.019 0.000 0.791 254 A CB -0.441 18.548 19.000 -0.018 0.000 1.028 254 A HN 0.808 nan 8.150 nan 0.000 0.518 255 N N 0.551 119.299 118.700 0.080 0.000 2.525 255 N HA 0.466 5.206 4.740 0.000 0.000 0.288 255 N C -1.241 174.364 175.510 0.159 0.000 1.242 255 N CA -0.710 52.429 53.050 0.149 0.000 0.905 255 N CB 0.637 39.202 38.487 0.129 0.000 1.258 255 N HN 0.562 nan 8.380 nan 0.000 0.551 256 Y N 0.775 121.083 120.300 0.012 0.000 2.425 256 Y HA 0.280 4.830 4.550 0.000 0.000 0.331 256 Y C 0.304 176.209 175.900 0.008 0.000 1.157 256 Y CA -0.515 57.583 58.100 -0.004 0.000 1.372 256 Y CB 0.716 39.158 38.460 -0.031 0.000 1.253 256 Y HN 0.431 nan 8.280 nan 0.000 0.536 257 A N 5.759 128.619 122.820 0.066 0.000 2.399 257 A HA 0.466 4.786 4.320 0.000 0.000 0.327 257 A C -0.044 177.561 177.584 0.034 0.000 1.367 257 A CA -0.851 51.220 52.037 0.057 0.000 0.842 257 A CB 0.118 19.150 19.000 0.054 0.000 1.142 257 A HN 0.813 nan 8.150 nan 0.000 0.495 258 R N 1.932 122.461 120.500 0.049 0.000 2.340 258 R HA 0.403 4.743 4.340 0.000 0.000 0.300 258 R C 1.073 177.384 176.300 0.018 0.000 1.069 258 R CA 0.678 56.795 56.100 0.029 0.000 0.984 258 R CB 0.749 31.078 30.300 0.047 0.000 1.003 258 R HN 0.798 nan 8.270 nan 0.000 0.459 259 T N 0.783 115.341 114.554 0.006 0.000 2.757 259 T HA 0.212 4.562 4.350 0.000 0.000 0.179 259 T C 1.636 176.339 174.700 0.006 0.000 0.705 259 T CA 0.265 62.366 62.100 0.001 0.000 1.952 259 T CB -0.839 68.024 68.868 -0.008 0.000 2.670 259 T HN 0.518 nan 8.240 nan 0.000 0.404 260 G N 0.603 109.405 108.800 0.003 0.000 2.587 260 G HA2 0.267 4.227 3.960 0.000 0.000 0.217 260 G HA3 0.267 4.227 3.960 0.000 0.000 0.217 260 G C 1.222 176.131 174.900 0.016 0.000 1.240 260 G CA 1.401 46.506 45.100 0.007 0.000 0.794 260 G HN 1.187 nan 8.290 nan 0.000 0.580 261 G N -1.393 107.420 108.800 0.022 0.000 4.213 261 G HA2 0.183 4.143 3.960 0.000 0.000 0.206 261 G HA3 0.183 4.143 3.960 0.000 0.000 0.206 261 G C 0.371 175.301 174.900 0.049 0.000 1.421 261 G CA 0.707 45.828 45.100 0.035 0.000 0.997 261 G HN 0.599 nan 8.290 nan 0.000 0.456 262 Q N 0.867 120.690 119.800 0.039 0.000 2.428 262 Q HA 0.433 4.773 4.340 0.000 0.000 0.276 262 Q C -0.255 175.767 176.000 0.037 0.000 1.059 262 Q CA 0.705 56.536 55.803 0.047 0.000 0.923 262 Q CB 1.209 29.965 28.738 0.030 0.000 1.283 262 Q HN 0.314 nan 8.270 nan 0.000 0.447 263 V N 3.471 123.417 119.914 0.053 0.000 2.637 263 V HA 0.162 4.282 4.120 0.000 0.000 0.296 263 V C -0.191 175.896 176.094 -0.011 0.000 1.118 263 V CA -0.314 61.966 62.300 -0.033 0.000 1.230 263 V CB 0.316 32.037 31.823 -0.171 0.000 1.360 263 V HN 0.922 nan 8.190 nan 0.000 0.620 264 T N 1.725 116.280 114.554 0.001 0.000 2.560 264 T HA 0.386 4.736 4.350 0.000 0.000 0.354 264 T C 0.707 175.392 174.700 -0.025 0.000 1.051 264 T CA 0.629 62.733 62.100 0.006 0.000 1.032 264 T CB 0.593 69.458 68.868 -0.004 0.000 1.057 264 T HN 0.770 nan 8.240 nan 0.000 0.529 265 A N -0.710 122.094 122.820 -0.027 0.000 2.303 265 A HA 0.795 5.115 4.320 0.000 0.000 0.317 265 A C 0.697 178.178 177.584 -0.173 0.000 1.149 265 A CA 0.212 52.211 52.037 -0.063 0.000 0.822 265 A CB 0.757 19.748 19.000 -0.015 0.000 1.131 265 A HN 1.198 nan 8.150 nan 0.000 0.493 266 G N 0.812 109.436 108.800 -0.292 0.000 2.600 266 G HA2 0.236 4.196 3.960 0.000 0.000 0.103 266 G HA3 0.236 4.196 3.960 0.000 0.000 0.103 266 G C -1.096 173.447 174.900 -0.595 0.000 1.090 266 G CA -0.572 44.164 45.100 -0.606 0.000 1.090 266 G HN 0.793 nan 8.290 nan 0.000 0.500 267 N N -0.728 117.698 118.700 -0.456 0.000 2.269 267 N HA 0.521 5.261 4.740 0.000 0.000 0.304 267 N C -0.973 174.436 175.510 -0.167 0.000 1.072 267 N CA -0.614 52.283 53.050 -0.254 0.000 0.802 267 N CB 3.167 41.560 38.487 -0.157 0.000 1.348 267 N HN 0.192 nan 8.380 nan 0.000 0.484 268 V N 2.396 122.228 119.914 -0.137 0.000 2.370 268 V HA 0.164 4.284 4.120 0.000 0.000 0.279 268 V C -0.551 175.463 176.094 -0.132 0.000 1.280 268 V CA -0.186 62.005 62.300 -0.182 0.000 1.392 268 V CB -0.478 31.182 31.823 -0.272 0.000 1.464 268 V HN 0.611 nan 8.190 nan 0.000 0.525 269 Q N 1.333 121.078 119.800 -0.092 0.000 2.333 269 Q HA 0.693 5.033 4.340 0.000 0.000 0.265 269 Q C -0.322 175.647 176.000 -0.051 0.000 0.989 269 Q CA -0.078 55.690 55.803 -0.059 0.000 0.842 269 Q CB 2.555 31.279 28.738 -0.023 0.000 1.262 269 Q HN 0.506 nan 8.270 nan 0.000 0.451 270 S N 2.251 117.915 115.700 -0.060 0.000 2.627 270 S HA 0.741 5.212 4.470 0.000 0.000 0.283 270 S C -1.462 173.100 174.600 -0.062 0.000 1.127 270 S CA -0.546 57.624 58.200 -0.051 0.000 0.863 270 S CB 0.989 64.148 63.200 -0.068 0.000 1.121 270 S HN 0.476 nan 8.310 nan 0.000 0.479 271 I N 2.936 123.477 120.570 -0.047 0.000 2.698 271 I HA 0.407 4.577 4.170 0.000 0.000 0.276 271 I C -0.789 175.291 176.117 -0.060 0.000 1.166 271 I CA 0.083 61.355 61.300 -0.047 0.000 1.101 271 I CB 1.079 39.074 38.000 -0.009 0.000 1.305 271 I HN 0.514 nan 8.210 nan 0.000 0.526 272 I N 4.296 124.767 120.570 -0.166 0.000 2.278 272 I HA 0.235 4.406 4.170 0.000 0.000 0.296 272 I C 1.229 177.302 176.117 -0.073 0.000 1.121 272 I CA -0.219 60.946 61.300 -0.226 0.000 1.267 272 I CB 0.458 38.091 38.000 -0.613 0.000 1.447 272 I HN 0.683 nan 8.210 nan 0.000 0.509 273 G N 6.487 115.299 108.800 0.020 0.000 2.687 273 G HA2 0.172 4.132 3.960 0.000 0.000 0.288 273 G HA3 0.172 4.132 3.960 0.000 0.000 0.288 273 G C 0.370 175.308 174.900 0.063 0.000 0.713 273 G CA -0.377 44.748 45.100 0.043 0.000 2.023 273 G HN 0.460 nan 8.290 nan 0.000 0.529 274 V N 3.558 123.513 119.914 0.069 0.000 2.399 274 V HA -0.007 4.113 4.120 0.000 0.000 0.245 274 V C 1.110 177.319 176.094 0.192 0.000 1.089 274 V CA 0.264 62.644 62.300 0.133 0.000 1.196 274 V CB -0.984 30.936 31.823 0.161 0.000 1.221 274 V HN 0.558 nan 8.190 nan 0.000 0.482 275 T N 5.755 120.311 114.554 0.003 0.000 2.907 275 T HA 0.474 4.824 4.350 0.000 0.000 0.298 275 T C -0.305 174.420 174.700 0.041 0.000 1.017 275 T CA 0.144 62.208 62.100 -0.061 0.000 1.118 275 T CB 0.436 69.012 68.868 -0.487 0.000 0.948 275 T HN 0.273 nan 8.240 nan 0.000 0.531 276 F N 1.428 121.306 119.950 -0.120 0.000 2.480 276 F HA 0.568 5.095 4.527 0.000 0.000 0.329 276 F C 0.010 175.771 175.800 -0.065 0.000 1.091 276 F CA -1.222 56.733 58.000 -0.075 0.000 0.972 276 F CB 1.486 40.427 39.000 -0.098 0.000 1.150 276 F HN 0.159 nan 8.300 nan 0.000 0.467 277 V N 3.708 123.637 119.914 0.024 0.000 2.495 277 V HA 0.357 4.477 4.120 0.000 0.000 0.298 277 V C -1.017 175.051 176.094 -0.044 0.000 1.031 277 V CA -1.011 61.331 62.300 0.069 0.000 0.871 277 V CB 1.380 33.251 31.823 0.080 0.000 0.988 277 V HN 0.497 nan 8.190 nan 0.000 0.432 278 Y N 2.832 123.189 120.300 0.094 0.000 2.342 278 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 278 Y C 0.515 176.451 175.900 0.060 0.000 1.067 278 Y CA -0.101 58.046 58.100 0.078 0.000 1.128 278 Y CB 1.368 39.866 38.460 0.063 0.000 1.200 278 Y HN 0.616 nan 8.280 nan 0.000 0.464 279 Q N 0.000 119.901 119.800 0.169 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 279 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481