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 2we5_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVVTK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.010 174.900 0.184 0.000 0.946 2 G CA 0.000 45.124 45.100 0.041 0.000 0.502 3 K N 0.513 121.154 120.400 0.401 0.000 2.259 3 K HA 0.438 4.757 4.320 -0.000 0.000 0.249 3 K C -0.415 176.256 176.600 0.120 0.000 0.942 3 K CA -0.943 55.452 56.287 0.180 0.000 0.816 3 K CB 2.721 35.257 32.500 0.061 0.000 1.155 3 K HN 0.605 nan 8.250 nan 0.000 0.428 4 K N 3.890 124.329 120.400 0.065 0.000 2.285 4 K HA 0.278 4.598 4.320 -0.000 0.000 0.286 4 K C -0.445 176.156 176.600 0.002 0.000 1.072 4 K CA -0.160 56.150 56.287 0.039 0.000 0.913 4 K CB 0.264 32.788 32.500 0.039 0.000 1.067 4 K HN 0.606 nan 8.250 nan 0.000 0.479 5 M N 1.997 121.578 119.600 -0.031 0.000 2.393 5 M HA 0.363 4.843 4.480 -0.000 0.000 0.299 5 M C -1.257 174.981 176.300 -0.103 0.000 1.103 5 M CA -1.168 54.078 55.300 -0.089 0.000 0.910 5 M CB 2.002 34.518 32.600 -0.139 0.000 1.659 5 M HN 0.040 nan 8.290 nan 0.000 0.445 6 V N 3.516 123.334 119.914 -0.160 0.000 2.406 6 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 6 V C -0.256 175.742 176.094 -0.161 0.000 1.043 6 V CA -0.511 61.694 62.300 -0.158 0.000 0.915 6 V CB 1.396 33.090 31.823 -0.215 0.000 0.988 6 V HN 0.720 nan 8.190 nan 0.000 0.466 7 V N 5.277 125.125 119.914 -0.111 0.000 2.328 7 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 7 V C 0.526 176.571 176.094 -0.083 0.000 1.021 7 V CA -0.544 61.696 62.300 -0.099 0.000 0.838 7 V CB 1.413 33.197 31.823 -0.064 0.000 0.999 7 V HN 0.920 nan 8.190 nan 0.000 0.447 8 A N 7.120 129.878 122.820 -0.105 0.000 2.366 8 A HA 0.692 5.011 4.320 -0.000 0.000 0.322 8 A C -0.176 177.372 177.584 -0.060 0.000 1.397 8 A CA -0.363 51.621 52.037 -0.089 0.000 0.984 8 A CB -0.064 18.861 19.000 -0.125 0.000 1.149 8 A HN 0.820 nan 8.150 nan 0.000 0.540 9 L N 2.314 123.529 121.223 -0.014 0.000 2.453 9 L HA 0.584 4.923 4.340 -0.000 0.000 0.261 9 L C 1.161 178.041 176.870 0.017 0.000 1.179 9 L CA -0.037 54.809 54.840 0.011 0.000 0.813 9 L CB 1.067 43.162 42.059 0.060 0.000 1.110 9 L HN 0.754 nan 8.230 nan 0.000 0.466 10 G N -0.371 108.435 108.800 0.009 0.000 3.247 10 G HA2 0.421 4.380 3.960 -0.000 0.000 0.226 10 G HA3 0.421 4.380 3.960 -0.000 0.000 0.226 10 G C 0.704 175.619 174.900 0.026 0.000 1.220 10 G CA 0.055 45.162 45.100 0.012 0.000 0.875 10 G HN 0.684 nan 8.290 nan 0.000 0.606 11 G N -0.191 108.621 108.800 0.019 0.000 2.442 11 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.219 11 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.219 11 G C 1.458 176.369 174.900 0.019 0.000 1.141 11 G CA 1.319 46.434 45.100 0.025 0.000 0.763 11 G HN 0.568 nan 8.290 nan 0.000 0.554 12 N N 1.226 119.928 118.700 0.005 0.000 2.364 12 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 12 N C 2.310 177.825 175.510 0.008 0.000 1.022 12 N CA 0.995 54.044 53.050 -0.002 0.000 0.883 12 N CB -0.121 38.351 38.487 -0.026 0.000 0.965 12 N HN 0.271 nan 8.380 nan 0.000 0.438 13 A N 0.383 123.213 122.820 0.017 0.000 2.119 13 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 13 A C 1.221 178.827 177.584 0.037 0.000 1.152 13 A CA 0.495 52.551 52.037 0.033 0.000 0.708 13 A CB 0.076 19.100 19.000 0.039 0.000 0.805 13 A HN 0.336 nan 8.150 nan 0.000 0.460 14 I N 0.384 120.973 120.570 0.033 0.000 2.956 14 I HA 0.211 4.381 4.170 -0.000 0.000 0.311 14 I C -0.907 175.217 176.117 0.012 0.000 1.436 14 I CA -0.469 60.846 61.300 0.026 0.000 0.872 14 I CB 1.027 39.062 38.000 0.058 0.000 2.099 14 I HN 0.054 nan 8.210 nan 0.000 0.624 15 L N 3.088 124.315 121.223 0.008 0.000 2.295 15 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 15 L C 1.009 177.871 176.870 -0.012 0.000 1.079 15 L CA 0.802 55.644 54.840 0.004 0.000 0.830 15 L CB 0.670 42.737 42.059 0.012 0.000 1.200 15 L HN 0.446 nan 8.230 nan 0.000 0.438 16 S N 1.932 117.618 115.700 -0.024 0.000 2.648 16 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 16 S C 1.059 175.635 174.600 -0.040 0.000 1.082 16 S CA 0.255 58.428 58.200 -0.045 0.000 1.116 16 S CB -0.291 62.855 63.200 -0.091 0.000 1.040 16 S HN 0.680 nan 8.310 nan 0.000 0.572 17 N N 1.973 120.657 118.700 -0.026 0.000 1.961 17 N HA -0.250 4.490 4.740 -0.000 0.000 0.215 17 N C -0.446 175.044 175.510 -0.032 0.000 0.579 17 N CA 2.156 55.194 53.050 -0.019 0.000 4.210 17 N CB -2.022 36.457 38.487 -0.013 0.000 0.734 17 N HN 0.592 nan 8.380 nan 0.000 0.239 18 D N 0.350 120.717 120.400 -0.055 0.000 2.401 18 D HA 0.327 4.967 4.640 -0.000 0.000 0.254 18 D C 0.664 176.893 176.300 -0.119 0.000 1.192 18 D CA 0.853 54.803 54.000 -0.083 0.000 0.885 18 D CB 0.887 41.622 40.800 -0.108 0.000 1.147 18 D HN 0.554 nan 8.370 nan 0.000 0.478 19 A N 3.450 126.217 122.820 -0.089 0.000 2.278 19 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 19 A C 1.040 178.555 177.584 -0.115 0.000 1.213 19 A CA -0.080 51.914 52.037 -0.072 0.000 0.840 19 A CB -0.337 18.656 19.000 -0.012 0.000 0.866 19 A HN 0.566 nan 8.150 nan 0.000 0.489 20 S N -1.075 114.486 115.700 -0.231 0.000 2.584 20 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 20 S C 1.320 175.685 174.600 -0.392 0.000 1.346 20 S CA -0.089 57.932 58.200 -0.298 0.000 1.018 20 S CB 1.257 64.126 63.200 -0.553 0.000 0.899 20 S HN 0.819 nan 8.310 nan 0.000 0.542 21 A N 1.823 124.485 122.820 -0.264 0.000 1.902 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 21 A C 2.179 179.399 177.584 -0.606 0.000 1.181 21 A CA 1.697 53.462 52.037 -0.454 0.000 0.623 21 A CB -1.608 17.360 19.000 -0.054 0.000 0.818 21 A HN 1.102 nan 8.150 nan 0.000 0.443 22 H N -1.091 117.802 119.070 -0.296 0.000 2.352 22 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 22 H C 2.106 177.271 175.328 -0.271 0.000 1.097 22 H CA 1.578 57.469 56.048 -0.263 0.000 1.311 22 H CB -0.708 28.968 29.762 -0.144 0.000 1.377 22 H HN 0.394 nan 8.280 nan 0.000 0.504 23 A N 1.406 123.830 122.820 -0.661 0.000 1.930 23 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 23 A C 2.476 179.866 177.584 -0.324 0.000 1.175 23 A CA 1.373 53.186 52.037 -0.374 0.000 0.627 23 A CB -0.470 18.294 19.000 -0.392 0.000 0.815 23 A HN 0.565 nan 8.150 nan 0.000 0.443 24 Q N -0.732 118.788 119.800 -0.467 0.000 2.172 24 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 24 Q C 2.222 177.938 176.000 -0.474 0.000 0.964 24 Q CA 1.425 56.956 55.803 -0.454 0.000 0.855 24 Q CB -0.167 28.202 28.738 -0.616 0.000 0.918 24 Q HN 0.770 nan 8.270 nan 0.000 0.444 25 Q N 0.600 120.012 119.800 -0.647 0.000 2.079 25 Q HA -0.212 4.127 4.340 -0.000 0.000 0.200 25 Q C 2.078 177.935 176.000 -0.238 0.000 0.974 25 Q CA 1.228 56.745 55.803 -0.477 0.000 0.840 25 Q CB -0.044 28.388 28.738 -0.509 0.000 0.898 25 Q HN 0.364 nan 8.270 nan 0.000 0.430 26 Q N 0.150 119.834 119.800 -0.195 0.000 2.084 26 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 26 Q C 1.967 177.916 176.000 -0.086 0.000 0.978 26 Q CA 1.367 57.105 55.803 -0.109 0.000 0.844 26 Q CB -0.117 28.578 28.738 -0.072 0.000 0.898 26 Q HN 0.394 nan 8.270 nan 0.000 0.426 27 A N 0.447 123.208 122.820 -0.098 0.000 1.933 27 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 27 A C 1.972 179.541 177.584 -0.025 0.000 1.175 27 A CA 1.033 53.040 52.037 -0.050 0.000 0.628 27 A CB -0.565 18.403 19.000 -0.054 0.000 0.814 27 A HN 0.448 nan 8.150 nan 0.000 0.444 28 L N -0.627 120.567 121.223 -0.047 0.000 2.217 28 L HA -0.100 4.239 4.340 -0.000 0.000 0.211 28 L C 2.373 179.235 176.870 -0.013 0.000 1.107 28 L CA 0.431 55.265 54.840 -0.011 0.000 0.783 28 L CB -0.240 41.820 42.059 0.000 0.000 0.919 28 L HN 0.238 nan 8.230 nan 0.000 0.442 29 V N -0.537 119.353 119.914 -0.040 0.000 2.358 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 29 V C 2.432 178.502 176.094 -0.040 0.000 1.047 29 V CA 1.679 63.954 62.300 -0.041 0.000 1.035 29 V CB -0.312 31.477 31.823 -0.056 0.000 0.658 29 V HN 0.434 nan 8.190 nan 0.000 0.452 30 Q N 0.261 120.042 119.800 -0.032 0.000 2.084 30 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 30 Q C 2.195 178.208 176.000 0.022 0.000 0.978 30 Q CA 2.549 58.327 55.803 -0.042 0.000 0.844 30 Q CB -0.795 27.949 28.738 0.011 0.000 0.898 30 Q HN 0.584 nan 8.270 nan 0.000 0.426 31 T N -0.198 114.417 114.554 0.102 0.000 2.720 31 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 31 T C 1.892 176.677 174.700 0.142 0.000 1.037 31 T CA 1.496 63.706 62.100 0.183 0.000 1.144 31 T CB -0.377 68.554 68.868 0.105 0.000 0.864 31 T HN 0.288 nan 8.240 nan 0.000 0.444 32 S N 1.160 116.895 115.700 0.058 0.000 2.399 32 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 32 S C 2.522 177.132 174.600 0.017 0.000 1.022 32 S CA 0.826 59.049 58.200 0.039 0.000 0.983 32 S CB -0.453 62.756 63.200 0.014 0.000 0.803 32 S HN 0.588 nan 8.310 nan 0.000 0.480 33 A N 0.497 123.283 122.820 -0.057 0.000 1.902 33 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 33 A C 1.839 179.364 177.584 -0.099 0.000 1.181 33 A CA 1.348 53.303 52.037 -0.136 0.000 0.623 33 A CB -0.890 17.944 19.000 -0.277 0.000 0.818 33 A HN 0.602 nan 8.150 nan 0.000 0.443 34 Y N -0.174 120.151 120.300 0.042 0.000 2.200 34 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 34 Y C 2.243 178.191 175.900 0.080 0.000 1.137 34 Y CA 1.128 59.270 58.100 0.070 0.000 1.163 34 Y CB -0.276 38.209 38.460 0.041 0.000 0.988 34 Y HN 0.159 nan 8.280 nan 0.000 0.518 35 L N -0.967 120.378 121.223 0.204 0.000 2.083 35 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 35 L C 2.164 179.106 176.870 0.121 0.000 1.083 35 L CA 0.696 55.614 54.840 0.129 0.000 0.752 35 L CB -0.660 41.452 42.059 0.089 0.000 0.899 35 L HN 0.113 nan 8.230 nan 0.000 0.433 36 V N -0.738 119.239 119.914 0.105 0.000 2.720 36 V HA -0.326 3.793 4.120 -0.000 0.000 0.256 36 V C 2.339 178.519 176.094 0.143 0.000 1.082 36 V CA 1.786 64.139 62.300 0.088 0.000 1.101 36 V CB -0.879 30.969 31.823 0.042 0.000 0.693 36 V HN 0.565 nan 8.190 nan 0.000 0.479 37 H N -0.286 118.816 119.070 0.053 0.000 2.353 37 H HA -0.147 4.408 4.556 -0.000 0.000 0.300 37 H C 2.273 177.645 175.328 0.074 0.000 1.090 37 H CA 1.548 57.632 56.048 0.060 0.000 1.327 37 H CB 0.103 29.919 29.762 0.090 0.000 1.383 37 H HN 0.355 nan 8.280 nan 0.000 0.508 38 L N 0.412 121.742 121.223 0.179 0.000 2.046 38 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 38 L C 2.380 179.338 176.870 0.148 0.000 1.077 38 L CA 0.545 55.480 54.840 0.158 0.000 0.747 38 L CB -0.223 41.909 42.059 0.121 0.000 0.896 38 L HN 0.423 nan 8.230 nan 0.000 0.432 39 I N 0.121 120.759 120.570 0.113 0.000 2.252 39 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 39 I C 2.406 178.548 176.117 0.043 0.000 1.102 39 I CA 1.468 62.810 61.300 0.069 0.000 1.385 39 I CB -0.868 37.166 38.000 0.058 0.000 1.064 39 I HN 0.281 nan 8.210 nan 0.000 0.414 40 K N 0.392 120.834 120.400 0.070 0.000 2.152 40 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 40 K C 1.664 178.279 176.600 0.025 0.000 1.048 40 K CA 0.911 57.228 56.287 0.050 0.000 0.933 40 K CB -0.020 32.521 32.500 0.068 0.000 0.721 40 K HN 0.309 nan 8.250 nan 0.000 0.447 41 Q N -0.573 119.240 119.800 0.021 0.000 2.365 41 Q HA 0.060 4.399 4.340 -0.000 0.000 0.203 41 Q C 0.852 176.687 176.000 -0.276 0.000 0.929 41 Q CA 0.663 56.414 55.803 -0.088 0.000 0.948 41 Q CB 1.074 29.774 28.738 -0.063 0.000 1.043 41 Q HN 0.556 nan 8.270 nan 0.000 0.505 42 G N 0.799 109.486 108.800 -0.188 0.000 2.157 42 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.248 42 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.248 42 G C 0.050 174.833 174.900 -0.194 0.000 0.979 42 G CA -0.150 44.839 45.100 -0.186 0.000 0.650 42 G HN 0.384 nan 8.290 nan 0.000 0.529 43 H N 0.177 119.253 119.070 0.010 0.000 2.551 43 H HA 0.484 5.040 4.556 -0.000 0.000 0.358 43 H C 0.821 176.151 175.328 0.004 0.000 1.151 43 H CA -0.100 55.949 56.048 0.002 0.000 1.374 43 H CB 0.634 30.390 29.762 -0.009 0.000 1.473 43 H HN 0.281 nan 8.280 nan 0.000 0.574 44 R N 2.308 122.894 120.500 0.144 0.000 2.239 44 R HA 0.334 4.673 4.340 -0.000 0.000 0.332 44 R C -0.243 176.089 176.300 0.052 0.000 0.988 44 R CA -0.449 55.696 56.100 0.074 0.000 0.859 44 R CB 0.741 31.074 30.300 0.054 0.000 1.148 44 R HN 0.311 nan 8.270 nan 0.000 0.482 45 L N 4.859 126.108 121.223 0.044 0.000 2.326 45 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 45 L C 0.074 176.949 176.870 0.008 0.000 1.092 45 L CA -0.520 54.332 54.840 0.020 0.000 0.810 45 L CB 0.913 42.989 42.059 0.028 0.000 1.153 45 L HN 0.533 nan 8.230 nan 0.000 0.439 46 I N 3.508 124.071 120.570 -0.012 0.000 2.476 46 I HA 0.309 4.479 4.170 -0.000 0.000 0.281 46 I C -0.523 175.579 176.117 -0.026 0.000 1.040 46 I CA -0.501 60.789 61.300 -0.017 0.000 1.094 46 I CB 1.891 39.872 38.000 -0.032 0.000 1.219 46 I HN 0.226 nan 8.210 nan 0.000 0.450 47 V N 4.581 124.492 119.914 -0.004 0.000 2.532 47 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 47 V C 0.299 176.397 176.094 0.006 0.000 1.041 47 V CA -0.348 61.955 62.300 0.005 0.000 0.926 47 V CB 1.774 33.619 31.823 0.037 0.000 0.992 47 V HN 0.859 nan 8.190 nan 0.000 0.457 48 S N 2.517 118.211 115.700 -0.009 0.000 2.667 48 S HA 0.937 5.407 4.470 -0.000 0.000 0.292 48 S C -0.954 173.649 174.600 0.005 0.000 1.126 48 S CA -0.723 57.442 58.200 -0.059 0.000 0.881 48 S CB 2.352 65.486 63.200 -0.110 0.000 1.132 48 S HN 1.188 nan 8.310 nan 0.000 0.492 49 H N -1.884 117.174 119.070 -0.020 0.000 2.990 49 H HA 0.794 5.349 4.556 -0.000 0.000 0.336 49 H C -0.031 175.290 175.328 -0.012 0.000 1.306 49 H CA -0.703 55.337 56.048 -0.012 0.000 1.118 49 H CB 0.626 30.390 29.762 0.003 0.000 1.856 49 H HN 0.931 nan 8.280 nan 0.000 0.538 50 G N -1.269 107.632 108.800 0.170 0.000 2.535 50 G HA2 0.375 4.335 3.960 -0.000 0.000 0.303 50 G HA3 0.375 4.335 3.960 -0.000 0.000 0.303 50 G C -0.234 174.796 174.900 0.217 0.000 1.237 50 G CA -0.622 44.543 45.100 0.109 0.000 0.986 50 G HN 1.103 nan 8.290 nan 0.000 0.494 51 N N -1.759 117.012 118.700 0.118 0.000 2.286 51 N HA 0.130 4.869 4.740 -0.000 0.000 0.245 51 N C 1.432 176.982 175.510 0.068 0.000 1.363 51 N CA 0.317 53.434 53.050 0.111 0.000 0.822 51 N CB 0.497 39.043 38.487 0.098 0.000 1.345 51 N HN 0.601 nan 8.380 nan 0.000 0.494 52 G N 2.771 111.605 108.800 0.058 0.000 2.721 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 52 G C -0.674 174.255 174.900 0.048 0.000 1.265 52 G CA 1.536 46.663 45.100 0.044 0.000 0.796 52 G HN 0.321 nan 8.290 nan 0.000 0.620 53 P HA 0.006 nan 4.420 nan 0.000 0.219 53 P C 1.777 179.120 177.300 0.071 0.000 1.150 53 P CA 1.184 64.320 63.100 0.061 0.000 0.814 53 P CB 0.022 31.759 31.700 0.061 0.000 0.787 54 Q N -0.684 119.165 119.800 0.081 0.000 2.046 54 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 54 Q C 2.220 178.251 176.000 0.052 0.000 0.975 54 Q CA 1.094 56.947 55.803 0.083 0.000 0.836 54 Q CB -1.576 27.206 28.738 0.072 0.000 0.896 54 Q HN 0.084 nan 8.270 nan 0.000 0.428 55 V N 0.196 120.134 119.914 0.040 0.000 2.548 55 V HA -0.074 4.045 4.120 -0.000 0.000 0.249 55 V C 1.819 177.931 176.094 0.030 0.000 1.055 55 V CA 1.921 64.238 62.300 0.027 0.000 1.065 55 V CB -0.686 31.149 31.823 0.019 0.000 0.681 55 V HN 0.492 nan 8.190 nan 0.000 0.462 56 G N -0.070 108.753 108.800 0.038 0.000 2.421 56 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.216 56 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.216 56 G C 1.446 176.376 174.900 0.049 0.000 1.171 56 G CA 0.956 46.080 45.100 0.041 0.000 0.775 56 G HN 0.528 nan 8.290 nan 0.000 0.543 57 N N 0.055 118.788 118.700 0.055 0.000 2.188 57 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 57 N C 2.044 177.586 175.510 0.053 0.000 1.018 57 N CA 0.626 53.711 53.050 0.058 0.000 0.858 57 N CB -0.360 38.166 38.487 0.066 0.000 0.989 57 N HN 0.254 nan 8.380 nan 0.000 0.426 58 L N 0.937 122.188 121.223 0.047 0.000 2.083 58 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 58 L C 1.895 178.786 176.870 0.036 0.000 1.083 58 L CA 1.247 56.110 54.840 0.039 0.000 0.752 58 L CB -0.537 41.538 42.059 0.027 0.000 0.899 58 L HN 0.131 nan 8.230 nan 0.000 0.433 59 L N -1.410 119.833 121.223 0.034 0.000 2.083 59 L HA -0.222 4.117 4.340 -0.000 0.000 0.209 59 L C 2.439 179.335 176.870 0.044 0.000 1.083 59 L CA 1.087 55.946 54.840 0.033 0.000 0.752 59 L CB -0.450 41.623 42.059 0.024 0.000 0.899 59 L HN 0.299 nan 8.230 nan 0.000 0.433 60 L N -0.920 120.334 121.223 0.051 0.000 2.141 60 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 60 L C 2.618 179.519 176.870 0.052 0.000 1.094 60 L CA 1.121 55.996 54.840 0.059 0.000 0.763 60 L CB -0.411 41.686 42.059 0.065 0.000 0.908 60 L HN 0.345 nan 8.230 nan 0.000 0.437 61 Q N -0.702 119.126 119.800 0.047 0.000 2.167 61 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 61 Q C 2.257 178.280 176.000 0.038 0.000 0.970 61 Q CA 0.928 56.757 55.803 0.043 0.000 0.855 61 Q CB -0.024 28.740 28.738 0.042 0.000 0.911 61 Q HN 0.475 nan 8.270 nan 0.000 0.438 62 Q N 0.689 120.512 119.800 0.037 0.000 2.084 62 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 62 Q C 1.923 177.945 176.000 0.038 0.000 0.978 62 Q CA 1.459 57.282 55.803 0.034 0.000 0.844 62 Q CB -0.288 28.469 28.738 0.033 0.000 0.898 62 Q HN 0.502 nan 8.270 nan 0.000 0.426 63 Q N 0.053 119.880 119.800 0.045 0.000 2.046 63 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 63 Q C 1.963 177.988 176.000 0.043 0.000 0.975 63 Q CA 1.298 57.131 55.803 0.049 0.000 0.836 63 Q CB -0.081 28.695 28.738 0.063 0.000 0.896 63 Q HN 0.305 nan 8.270 nan 0.000 0.428 64 A N 0.630 123.476 122.820 0.042 0.000 1.948 64 A HA -0.111 4.208 4.320 -0.000 0.000 0.220 64 A C 2.000 179.602 177.584 0.030 0.000 1.177 64 A CA 1.863 53.922 52.037 0.037 0.000 0.636 64 A CB -0.601 18.422 19.000 0.038 0.000 0.815 64 A HN 0.535 nan 8.150 nan 0.000 0.449 65 A N -1.003 121.835 122.820 0.029 0.000 2.430 65 A HA 0.344 4.663 4.320 -0.000 0.000 0.243 65 A C 0.340 177.937 177.584 0.021 0.000 1.254 65 A CA 0.261 52.312 52.037 0.024 0.000 0.914 65 A CB -0.293 18.721 19.000 0.023 0.000 0.998 65 A HN 0.390 nan 8.150 nan 0.000 0.515 66 D N 1.702 122.116 120.400 0.024 0.000 2.531 66 D HA 0.314 4.953 4.640 -0.000 0.000 0.239 66 D C 0.439 176.748 176.300 0.015 0.000 1.144 66 D CA 1.657 55.669 54.000 0.021 0.000 0.869 66 D CB 0.315 41.130 40.800 0.025 0.000 1.160 66 D HN 0.453 nan 8.370 nan 0.000 0.484 67 S N 2.375 118.082 115.700 0.013 0.000 2.636 67 S HA 0.241 4.711 4.470 -0.000 0.000 0.266 67 S C 0.563 175.168 174.600 0.007 0.000 1.147 67 S CA -0.867 57.339 58.200 0.009 0.000 0.815 67 S CB 1.126 64.331 63.200 0.008 0.000 1.119 67 S HN 0.269 nan 8.310 nan 0.000 0.470 68 E N 1.159 121.361 120.200 0.005 0.000 2.110 68 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 68 E C 1.417 178.020 176.600 0.005 0.000 0.988 68 E CA 1.283 57.686 56.400 0.004 0.000 0.804 68 E CB -0.266 29.436 29.700 0.002 0.000 0.745 68 E HN 0.637 nan 8.360 nan 0.000 0.458 69 K N 0.201 120.604 120.400 0.005 0.000 2.228 69 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 69 K C 0.896 177.500 176.600 0.007 0.000 1.051 69 K CA 0.435 56.726 56.287 0.006 0.000 0.960 69 K CB 0.170 32.674 32.500 0.006 0.000 0.743 69 K HN -0.110 nan 8.250 nan 0.000 0.458 70 N N 0.821 119.526 118.700 0.009 0.000 2.791 70 N HA 0.145 4.885 4.740 -0.000 0.000 0.265 70 N C -2.926 172.592 175.510 0.013 0.000 1.580 70 N CA -2.069 50.988 53.050 0.011 0.000 0.809 70 N CB 0.914 39.408 38.487 0.013 0.000 1.178 70 N HN -0.091 nan 8.380 nan 0.000 0.499 71 P HA 0.145 nan 4.420 nan 0.000 0.271 71 P C -0.369 176.941 177.300 0.017 0.000 1.216 71 P CA -0.329 62.780 63.100 0.014 0.000 0.776 71 P CB 0.916 32.623 31.700 0.012 0.000 0.881 72 A N 5.294 128.127 122.820 0.022 0.000 2.520 72 A HA 0.235 4.555 4.320 -0.000 0.000 0.245 72 A C 0.835 178.432 177.584 0.022 0.000 1.072 72 A CA -0.027 52.026 52.037 0.026 0.000 0.761 72 A CB -0.477 18.543 19.000 0.034 0.000 1.004 72 A HN 0.459 nan 8.150 nan 0.000 0.499 73 M N 2.801 122.413 119.600 0.020 0.000 2.233 73 M HA 0.242 4.722 4.480 -0.000 0.000 0.350 73 M C -2.085 174.226 176.300 0.017 0.000 1.176 73 M CA -2.070 53.239 55.300 0.015 0.000 1.150 73 M CB -0.004 32.603 32.600 0.011 0.000 1.530 73 M HN 0.360 nan 8.290 nan 0.000 0.459 74 P HA 0.037 nan 4.420 nan 0.000 0.271 74 P C 0.912 178.219 177.300 0.011 0.000 1.233 74 P CA -0.462 62.648 63.100 0.017 0.000 0.789 74 P CB 0.482 32.191 31.700 0.016 0.000 0.951 75 L N 2.188 123.416 121.223 0.009 0.000 2.043 75 L HA -0.215 4.124 4.340 -0.000 0.000 0.212 75 L C 1.697 178.568 176.870 0.002 0.000 1.075 75 L CA 2.140 56.981 54.840 0.002 0.000 0.752 75 L CB -1.257 40.798 42.059 -0.007 0.000 0.891 75 L HN 0.440 nan 8.230 nan 0.000 0.432 76 D N -2.718 117.685 120.400 0.006 0.000 2.144 76 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 76 D C 1.789 178.089 176.300 0.000 0.000 0.984 76 D CA 1.806 55.809 54.000 0.004 0.000 0.834 76 D CB -0.811 39.994 40.800 0.008 0.000 0.955 76 D HN 0.340 nan 8.370 nan 0.000 0.465 77 T N 0.001 114.556 114.554 0.001 0.000 2.857 77 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 77 T C 2.147 176.846 174.700 -0.002 0.000 1.048 77 T CA 1.013 63.112 62.100 -0.001 0.000 1.139 77 T CB -0.426 68.442 68.868 0.001 0.000 0.874 77 T HN 0.298 nan 8.240 nan 0.000 0.455 78 C N 0.916 120.216 119.300 0.000 0.000 2.425 78 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 78 C C 2.798 177.785 174.990 -0.004 0.000 1.280 78 C CA 0.148 59.166 59.018 -0.000 0.000 1.744 78 C CB -1.092 26.650 27.740 0.004 0.000 1.989 78 C HN 0.352 nan 8.230 nan 0.000 0.491 79 V N 1.384 121.296 119.914 -0.003 0.000 2.343 79 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 79 V C 2.716 178.807 176.094 -0.005 0.000 1.051 79 V CA 2.198 64.496 62.300 -0.003 0.000 1.036 79 V CB -1.245 30.574 31.823 -0.006 0.000 0.654 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 A N -0.559 122.257 122.820 -0.007 0.000 1.908 80 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 80 A C 2.251 179.825 177.584 -0.017 0.000 1.181 80 A CA 2.283 54.315 52.037 -0.009 0.000 0.627 80 A CB -0.494 18.501 19.000 -0.008 0.000 0.818 80 A HN 0.501 nan 8.150 nan 0.000 0.445 81 M N -0.194 119.393 119.600 -0.022 0.000 2.117 81 M HA -0.137 4.342 4.480 -0.000 0.000 0.262 81 M C 2.377 178.639 176.300 -0.064 0.000 1.065 81 M CA 2.005 57.283 55.300 -0.037 0.000 1.114 81 M CB -0.697 31.887 32.600 -0.027 0.000 1.361 81 M HN 0.715 nan 8.290 nan 0.000 0.408 82 T N -2.141 112.383 114.554 -0.050 0.000 2.995 82 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 82 T C 1.625 176.297 174.700 -0.046 0.000 1.091 82 T CA 0.851 62.907 62.100 -0.074 0.000 1.128 82 T CB -0.280 68.576 68.868 -0.021 0.000 0.891 82 T HN 0.452 nan 8.240 nan 0.000 0.492 83 Q N 0.693 120.497 119.800 0.006 0.000 2.167 83 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 83 Q C 2.633 178.629 176.000 -0.006 0.000 0.970 83 Q CA 1.247 57.087 55.803 0.061 0.000 0.855 83 Q CB -0.447 28.312 28.738 0.035 0.000 0.911 83 Q HN 0.734 nan 8.270 nan 0.000 0.438 84 G N 0.212 108.977 108.800 -0.058 0.000 2.404 84 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.214 84 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.214 84 G C 1.451 176.252 174.900 -0.165 0.000 1.189 84 G CA 0.880 45.931 45.100 -0.081 0.000 0.789 84 G HN 0.325 nan 8.290 nan 0.000 0.533 85 S N 0.337 115.856 115.700 -0.301 0.000 2.343 85 S HA -0.075 4.395 4.470 -0.000 0.000 0.219 85 S C 2.457 176.394 174.600 -1.106 0.000 1.033 85 S CA 1.321 59.119 58.200 -0.670 0.000 1.014 85 S CB -0.352 62.406 63.200 -0.737 0.000 0.915 85 S HN 0.320 nan 8.310 nan 0.000 0.435 86 I N 1.323 121.397 120.570 -0.825 0.000 2.286 86 I HA -0.057 4.112 4.170 -0.000 0.000 0.248 86 I C 2.706 178.593 176.117 -0.384 0.000 1.115 86 I CA 1.074 61.985 61.300 -0.648 0.000 1.392 86 I CB -0.859 36.774 38.000 -0.611 0.000 1.065 86 I HN 0.467 nan 8.210 nan 0.000 0.418 87 G N 0.323 108.994 108.800 -0.215 0.000 2.422 87 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 87 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 87 G C 1.617 176.537 174.900 0.033 0.000 1.146 87 G CA 0.804 45.886 45.100 -0.030 0.000 0.769 87 G HN 0.383 nan 8.290 nan 0.000 0.547 88 Y N 0.629 120.845 120.300 -0.140 0.000 2.133 88 Y HA -0.089 4.461 4.550 -0.000 0.000 0.287 88 Y C 2.464 178.423 175.900 0.099 0.000 1.134 88 Y CA 1.043 59.117 58.100 -0.044 0.000 1.133 88 Y CB -0.608 37.802 38.460 -0.083 0.000 0.987 88 Y HN 0.258 nan 8.280 nan 0.000 0.502 89 W N 0.182 121.295 121.300 -0.312 0.000 2.335 89 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 89 W C 2.406 178.783 176.519 -0.237 0.000 1.213 89 W CA 1.331 58.429 57.345 -0.411 0.000 1.274 89 W CB -1.576 27.724 29.460 -0.266 0.000 1.148 89 W HN 0.255 nan 8.180 nan 0.000 0.498 90 L N 0.543 121.812 121.223 0.078 0.000 2.027 90 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 90 L C 2.685 179.576 176.870 0.035 0.000 1.074 90 L CA 2.528 57.389 54.840 0.034 0.000 0.745 90 L CB -1.434 40.622 42.059 -0.004 0.000 0.898 90 L HN -0.078 nan 8.230 nan 0.000 0.433 91 S N -0.492 115.238 115.700 0.050 0.000 2.368 91 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 91 S C 2.060 176.694 174.600 0.056 0.000 1.030 91 S CA 1.557 59.795 58.200 0.063 0.000 0.999 91 S CB -0.657 62.598 63.200 0.092 0.000 0.844 91 S HN 0.701 nan 8.310 nan 0.000 0.459 92 N N 1.139 119.867 118.700 0.046 0.000 2.120 92 N HA -0.071 4.668 4.740 -0.000 0.000 0.188 92 N C 1.885 177.394 175.510 -0.001 0.000 1.024 92 N CA 1.474 54.539 53.050 0.026 0.000 0.852 92 N CB -0.501 37.953 38.487 -0.054 0.000 1.003 92 N HN 0.492 nan 8.380 nan 0.000 0.424 93 A N 1.166 123.976 122.820 -0.017 0.000 1.898 93 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 93 A C 2.208 179.792 177.584 -0.001 0.000 1.181 93 A CA 0.817 52.843 52.037 -0.018 0.000 0.620 93 A CB -0.705 18.282 19.000 -0.021 0.000 0.819 93 A HN 0.344 nan 8.150 nan 0.000 0.442 94 L N 0.635 121.867 121.223 0.015 0.000 2.046 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 94 L C 2.038 178.919 176.870 0.019 0.000 1.077 94 L CA 2.490 57.343 54.840 0.021 0.000 0.747 94 L CB -0.915 41.163 42.059 0.032 0.000 0.896 94 L HN 0.546 nan 8.230 nan 0.000 0.432 95 N N -0.992 117.722 118.700 0.023 0.000 2.120 95 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 95 N C 1.858 177.376 175.510 0.013 0.000 1.024 95 N CA 1.692 54.756 53.050 0.023 0.000 0.852 95 N CB -0.086 38.421 38.487 0.034 0.000 1.003 95 N HN 0.507 nan 8.380 nan 0.000 0.424 96 Q N -0.384 119.420 119.800 0.007 0.000 2.061 96 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 96 Q C 1.622 177.617 176.000 -0.009 0.000 0.984 96 Q CA 1.268 57.070 55.803 -0.003 0.000 0.846 96 Q CB -0.086 28.645 28.738 -0.013 0.000 0.902 96 Q HN 0.453 nan 8.270 nan 0.000 0.421 97 E N 0.504 120.698 120.200 -0.011 0.000 2.152 97 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 97 E C 2.082 178.677 176.600 -0.008 0.000 0.983 97 E CA 0.585 56.975 56.400 -0.017 0.000 0.818 97 E CB -0.010 29.678 29.700 -0.021 0.000 0.758 97 E HN 0.367 nan 8.360 nan 0.000 0.467 98 L N 0.751 121.975 121.223 0.003 0.000 2.027 98 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 98 L C 2.096 178.967 176.870 0.002 0.000 1.074 98 L CA 1.140 55.984 54.840 0.007 0.000 0.745 98 L CB -0.421 41.647 42.059 0.014 0.000 0.898 98 L HN 0.142 nan 8.230 nan 0.000 0.433 99 N N -0.206 118.495 118.700 0.002 0.000 2.104 99 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 99 N C 1.829 177.335 175.510 -0.007 0.000 1.024 99 N CA 1.081 54.130 53.050 -0.000 0.000 0.853 99 N CB -0.054 38.434 38.487 0.002 0.000 1.008 99 N HN 0.241 nan 8.380 nan 0.000 0.424 100 K N 1.058 121.451 120.400 -0.012 0.000 2.152 100 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 100 K C 1.620 178.208 176.600 -0.020 0.000 1.048 100 K CA 1.212 57.488 56.287 -0.019 0.000 0.933 100 K CB -0.005 32.479 32.500 -0.028 0.000 0.721 100 K HN 0.126 nan 8.250 nan 0.000 0.447 101 A N -0.048 122.761 122.820 -0.017 0.000 2.208 101 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 101 A C 1.327 178.904 177.584 -0.012 0.000 1.161 101 A CA 0.804 52.831 52.037 -0.017 0.000 0.782 101 A CB -0.292 18.700 19.000 -0.014 0.000 0.816 101 A HN 0.544 nan 8.150 nan 0.000 0.477 102 G N -0.831 107.965 108.800 -0.008 0.000 2.148 102 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 102 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 102 G C 0.082 174.981 174.900 -0.001 0.000 0.981 102 G CA 0.399 45.496 45.100 -0.005 0.000 0.670 102 G HN 0.487 nan 8.290 nan 0.000 0.528 103 I N 0.383 120.954 120.570 0.001 0.000 2.365 103 I HA 0.332 4.501 4.170 -0.000 0.000 0.291 103 I C 0.588 176.709 176.117 0.007 0.000 1.004 103 I CA -0.567 60.736 61.300 0.005 0.000 1.311 103 I CB 1.575 39.580 38.000 0.008 0.000 1.401 103 I HN 0.034 nan 8.210 nan 0.000 0.491 104 K N 6.921 127.325 120.400 0.008 0.000 2.264 104 K HA 0.456 4.776 4.320 -0.000 0.000 0.277 104 K C -0.934 175.673 176.600 0.012 0.000 1.067 104 K CA -0.502 55.791 56.287 0.010 0.000 0.900 104 K CB 0.702 33.207 32.500 0.008 0.000 1.124 104 K HN 0.481 nan 8.250 nan 0.000 0.469 105 K N 2.923 123.332 120.400 0.015 0.000 2.561 105 K HA 0.130 4.450 4.320 -0.000 0.000 0.254 105 K C -1.485 175.127 176.600 0.021 0.000 0.942 105 K CA -0.472 55.825 56.287 0.018 0.000 0.818 105 K CB 1.529 34.041 32.500 0.020 0.000 1.306 105 K HN 0.510 nan 8.250 nan 0.000 0.435 106 Q N 1.617 121.429 119.800 0.021 0.000 2.327 106 Q HA 0.428 4.768 4.340 -0.000 0.000 0.254 106 Q C -0.744 175.272 176.000 0.027 0.000 0.952 106 Q CA -0.687 55.130 55.803 0.023 0.000 0.884 106 Q CB 1.582 30.333 28.738 0.021 0.000 1.224 106 Q HN 0.263 nan 8.270 nan 0.000 0.422 107 V N 0.882 120.816 119.914 0.032 0.000 2.656 107 V HA 0.857 4.976 4.120 -0.000 0.000 0.307 107 V C -0.841 175.277 176.094 0.040 0.000 1.051 107 V CA -0.753 61.569 62.300 0.037 0.000 0.893 107 V CB 1.762 33.610 31.823 0.042 0.000 0.999 107 V HN 0.840 nan 8.190 nan 0.000 0.426 108 A N 2.464 125.308 122.820 0.039 0.000 2.488 108 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 108 A C -0.493 177.116 177.584 0.042 0.000 1.044 108 A CA -0.521 51.540 52.037 0.039 0.000 0.693 108 A CB 1.899 20.916 19.000 0.029 0.000 1.272 108 A HN 0.655 nan 8.150 nan 0.000 0.402 109 T N 1.783 116.365 114.554 0.047 0.000 2.767 109 T HA 0.542 4.891 4.350 -0.000 0.000 0.284 109 T C -0.402 174.320 174.700 0.037 0.000 0.973 109 T CA -0.237 61.894 62.100 0.051 0.000 0.996 109 T CB 1.031 69.937 68.868 0.064 0.000 0.927 109 T HN 0.536 nan 8.240 nan 0.000 0.456 110 V N 5.095 125.028 119.914 0.031 0.000 2.417 110 V HA 0.376 4.495 4.120 -0.000 0.000 0.291 110 V C 0.277 176.384 176.094 0.022 0.000 1.024 110 V CA -1.009 61.304 62.300 0.023 0.000 0.861 110 V CB 1.428 33.260 31.823 0.016 0.000 0.985 110 V HN 0.773 nan 8.190 nan 0.000 0.436 111 L N 4.151 125.387 121.223 0.021 0.000 2.490 111 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 111 L C 0.354 177.238 176.870 0.024 0.000 1.201 111 L CA 0.566 55.417 54.840 0.019 0.000 0.869 111 L CB 0.479 42.548 42.059 0.017 0.000 1.123 111 L HN 0.661 nan 8.230 nan 0.000 0.484 112 T N 2.939 117.502 114.554 0.015 0.000 2.840 112 T HA 0.336 4.685 4.350 -0.000 0.000 0.287 112 T C -0.504 174.211 174.700 0.025 0.000 0.991 112 T CA -0.707 61.406 62.100 0.021 0.000 0.964 112 T CB 1.483 70.349 68.868 -0.002 0.000 0.954 112 T HN 0.464 nan 8.240 nan 0.000 0.438 113 Q N 1.956 121.789 119.800 0.055 0.000 2.290 113 Q HA 0.591 4.930 4.340 -0.000 0.000 0.259 113 Q C -0.785 175.249 176.000 0.058 0.000 0.941 113 Q CA -0.772 55.056 55.803 0.041 0.000 0.912 113 Q CB 1.893 30.642 28.738 0.018 0.000 1.244 113 Q HN 0.395 nan 8.270 nan 0.000 0.441 114 V N 3.610 123.545 119.914 0.035 0.000 2.370 114 V HA 0.256 4.375 4.120 -0.000 0.000 0.283 114 V C -0.013 176.106 176.094 0.043 0.000 1.023 114 V CA -0.761 61.563 62.300 0.040 0.000 0.857 114 V CB 1.610 33.447 31.823 0.024 0.000 0.985 114 V HN 0.534 nan 8.190 nan 0.000 0.443 115 V N 6.289 126.235 119.914 0.052 0.000 2.583 115 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 115 V C 0.227 176.356 176.094 0.058 0.000 1.051 115 V CA -0.129 62.202 62.300 0.051 0.000 1.010 115 V CB 1.411 33.266 31.823 0.053 0.000 0.988 115 V HN 0.769 nan 8.190 nan 0.000 0.478 116 V N 0.575 120.536 119.914 0.078 0.000 3.074 116 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 116 V C -0.699 175.468 176.094 0.121 0.000 1.117 116 V CA -0.946 61.422 62.300 0.112 0.000 1.014 116 V CB 2.192 34.119 31.823 0.173 0.000 1.057 116 V HN 0.710 nan 8.190 nan 0.000 0.438 117 D N 2.789 123.273 120.400 0.141 0.000 2.280 117 D HA 0.419 5.059 4.640 -0.000 0.000 0.243 117 D C -1.514 174.861 176.300 0.125 0.000 1.129 117 D CA -2.048 52.011 54.000 0.098 0.000 0.848 117 D CB 2.244 43.089 40.800 0.075 0.000 1.107 117 D HN 0.476 nan 8.370 nan 0.000 0.471 118 P HA -0.102 nan 4.420 nan 0.000 0.222 118 P C 0.726 177.918 177.300 -0.181 0.000 1.147 118 P CA 0.588 63.468 63.100 -0.366 0.000 0.790 118 P CB 0.296 31.813 31.700 -0.304 0.000 0.780 119 A N -0.615 122.196 122.820 -0.014 0.000 2.208 119 A HA -0.010 4.310 4.320 -0.000 0.000 0.209 119 A C 1.119 178.773 177.584 0.116 0.000 1.161 119 A CA -0.039 52.019 52.037 0.034 0.000 0.782 119 A CB -0.970 18.038 19.000 0.014 0.000 0.816 119 A HN 0.081 nan 8.150 nan 0.000 0.477 120 D N 1.201 121.731 120.400 0.217 0.000 2.583 120 D HA -0.085 4.555 4.640 -0.000 0.000 0.232 120 D C 1.196 177.595 176.300 0.166 0.000 1.128 120 D CA 0.743 54.857 54.000 0.190 0.000 0.859 120 D CB 0.645 41.575 40.800 0.216 0.000 1.169 120 D HN 0.666 nan 8.370 nan 0.000 0.481 121 E N 3.003 123.238 120.200 0.059 0.000 2.267 121 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 121 E C 1.620 178.221 176.600 0.003 0.000 0.998 121 E CA 1.109 57.529 56.400 0.033 0.000 0.830 121 E CB -0.130 29.571 29.700 0.000 0.000 0.751 121 E HN 0.439 nan 8.360 nan 0.000 0.491 122 A N 0.891 123.669 122.820 -0.070 0.000 2.019 122 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 122 A C 1.776 179.231 177.584 -0.216 0.000 1.164 122 A CA 0.951 52.876 52.037 -0.186 0.000 0.644 122 A CB -0.776 18.036 19.000 -0.315 0.000 0.805 122 A HN 0.320 nan 8.150 nan 0.000 0.449 123 F N 0.590 120.525 119.950 -0.026 0.000 2.206 123 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 123 F C 2.421 178.212 175.800 -0.015 0.000 1.090 123 F CA 1.643 59.631 58.000 -0.020 0.000 1.323 123 F CB 0.017 39.006 39.000 -0.018 0.000 1.028 123 F HN 0.336 nan 8.300 nan 0.000 0.492 124 K N 0.148 120.639 120.400 0.152 0.000 2.228 124 K HA -0.135 4.184 4.320 -0.000 0.000 0.202 124 K C 0.460 177.085 176.600 0.042 0.000 1.051 124 K CA 1.394 57.732 56.287 0.086 0.000 0.960 124 K CB -0.295 32.242 32.500 0.062 0.000 0.743 124 K HN 0.260 nan 8.250 nan 0.000 0.458 125 N N 2.033 120.740 118.700 0.012 0.000 2.841 125 N HA 0.229 4.969 4.740 -0.000 0.000 0.257 125 N C -2.712 172.769 175.510 -0.049 0.000 1.396 125 N CA -1.855 51.185 53.050 -0.015 0.000 0.823 125 N CB 1.197 39.672 38.487 -0.020 0.000 1.162 125 N HN 0.015 nan 8.380 nan 0.000 0.503 126 P HA 0.087 nan 4.420 nan 0.000 0.271 126 P C 0.112 177.365 177.300 -0.080 0.000 1.220 126 P CA 0.178 63.229 63.100 -0.083 0.000 0.768 126 P CB 1.442 33.105 31.700 -0.062 0.000 0.848 127 T N -1.438 113.059 114.554 -0.095 0.000 3.087 127 T HA 0.196 4.546 4.350 -0.000 0.000 0.283 127 T C 0.370 175.017 174.700 -0.088 0.000 0.956 127 T CA -0.286 61.764 62.100 -0.082 0.000 0.894 127 T CB -0.019 68.807 68.868 -0.069 0.000 1.160 127 T HN 0.090 nan 8.240 nan 0.000 0.532 128 K N 4.640 124.978 120.400 -0.103 0.000 2.268 128 K HA 0.422 4.742 4.320 -0.000 0.000 0.276 128 K C -2.744 173.783 176.600 -0.122 0.000 1.080 128 K CA -2.492 53.735 56.287 -0.099 0.000 0.910 128 K CB 0.849 33.291 32.500 -0.097 0.000 1.163 128 K HN 0.154 nan 8.250 nan 0.000 0.465 129 P HA 0.167 nan 4.420 nan 0.000 0.276 129 P C -0.516 176.682 177.300 -0.170 0.000 1.230 129 P CA -0.291 62.703 63.100 -0.177 0.000 0.776 129 P CB 0.663 32.261 31.700 -0.171 0.000 0.888 130 I N -1.818 118.623 120.570 -0.214 0.000 3.191 130 I HA 0.836 5.006 4.170 -0.000 0.000 0.313 130 I C 0.128 176.136 176.117 -0.181 0.000 1.193 130 I CA -0.870 60.334 61.300 -0.161 0.000 0.968 130 I CB 1.812 39.740 38.000 -0.121 0.000 1.262 130 I HN 0.674 nan 8.210 nan 0.000 0.456 131 G N 2.357 111.099 108.800 -0.096 0.000 2.750 131 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.228 131 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.228 131 G C -2.864 172.013 174.900 -0.038 0.000 1.367 131 G CA -0.219 44.852 45.100 -0.048 0.000 0.871 131 G HN 0.783 nan 8.290 nan 0.000 0.560 132 P HA 0.572 nan 4.420 nan 0.000 0.276 132 P C -0.662 176.723 177.300 0.141 0.000 1.261 132 P CA -0.493 62.706 63.100 0.165 0.000 0.800 132 P CB 0.466 32.271 31.700 0.174 0.000 1.066 133 F N 0.288 120.308 119.950 0.116 0.000 2.413 133 F HA 0.291 4.818 4.527 -0.000 0.000 0.359 133 F C 0.869 176.774 175.800 0.175 0.000 1.122 133 F CA -0.123 57.971 58.000 0.157 0.000 1.160 133 F CB -0.097 38.976 39.000 0.121 0.000 1.146 133 F HN -0.019 nan 8.300 nan 0.000 0.514 134 L N 2.153 123.584 121.223 0.348 0.000 2.400 134 L HA 0.530 4.870 4.340 -0.000 0.000 0.264 134 L C 0.717 177.708 176.870 0.201 0.000 1.061 134 L CA -1.003 53.974 54.840 0.228 0.000 0.799 134 L CB 1.326 43.476 42.059 0.151 0.000 1.240 134 L HN 0.565 nan 8.230 nan 0.000 0.461 135 T N -3.637 110.948 114.554 0.051 0.000 2.849 135 T HA 0.076 4.426 4.350 -0.000 0.000 0.284 135 T C 0.861 175.376 174.700 -0.309 0.000 1.004 135 T CA -0.572 61.515 62.100 -0.022 0.000 1.021 135 T CB 1.389 70.235 68.868 -0.036 0.000 1.013 135 T HN 0.760 nan 8.240 nan 0.000 0.527 136 E N 0.778 120.685 120.200 -0.488 0.000 2.097 136 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 136 E C 2.213 178.406 176.600 -0.679 0.000 1.000 136 E CA 1.406 57.194 56.400 -1.020 0.000 0.804 136 E CB -0.550 28.803 29.700 -0.578 0.000 0.740 136 E HN 0.803 nan 8.360 nan 0.000 0.454 137 A N 1.278 123.873 122.820 -0.375 0.000 1.841 137 A HA -0.256 4.063 4.320 -0.000 0.000 0.216 137 A C 1.950 179.356 177.584 -0.296 0.000 1.199 137 A CA 1.883 53.755 52.037 -0.275 0.000 0.621 137 A CB -0.742 18.157 19.000 -0.167 0.000 0.835 137 A HN 0.375 nan 8.150 nan 0.000 0.445 138 E N -0.217 119.827 120.200 -0.259 0.000 2.160 138 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 138 E C 2.202 178.549 176.600 -0.421 0.000 0.991 138 E CA 0.908 57.157 56.400 -0.252 0.000 0.810 138 E CB -0.309 29.297 29.700 -0.157 0.000 0.742 138 E HN 0.636 nan 8.360 nan 0.000 0.466 139 A N 1.758 124.248 122.820 -0.550 0.000 1.855 139 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 139 A C 1.991 179.198 177.584 -0.628 0.000 1.191 139 A CA 1.098 52.665 52.037 -0.783 0.000 0.613 139 A CB -0.145 18.391 19.000 -0.774 0.000 0.829 139 A HN -0.045 nan 8.150 nan 0.000 0.442 140 K N 0.140 120.232 120.400 -0.513 0.000 2.103 140 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 140 K C 1.777 178.230 176.600 -0.245 0.000 1.048 140 K CA 1.328 57.419 56.287 -0.327 0.000 0.930 140 K CB -0.400 31.929 32.500 -0.284 0.000 0.716 140 K HN 0.530 nan 8.250 nan 0.000 0.444 141 E N 0.638 120.685 120.200 -0.256 0.000 2.077 141 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 141 E C 2.000 178.491 176.600 -0.181 0.000 0.989 141 E CA 1.200 57.490 56.400 -0.184 0.000 0.800 141 E CB -0.276 29.324 29.700 -0.166 0.000 0.746 141 E HN 0.286 nan 8.360 nan 0.000 0.452 142 A N 1.209 123.853 122.820 -0.293 0.000 1.929 142 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 142 A C 2.228 179.736 177.584 -0.126 0.000 1.176 142 A CA 1.101 52.983 52.037 -0.258 0.000 0.628 142 A CB -0.306 18.327 19.000 -0.612 0.000 0.816 142 A HN 0.093 nan 8.150 nan 0.000 0.444 143 M N -0.945 118.559 119.600 -0.161 0.000 2.080 143 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 143 M C 2.278 178.574 176.300 -0.006 0.000 1.068 143 M CA 1.924 57.214 55.300 -0.018 0.000 1.109 143 M CB -1.092 31.492 32.600 -0.027 0.000 1.342 143 M HN 0.556 nan 8.290 nan 0.000 0.405 144 Q N 0.404 120.177 119.800 -0.044 0.000 2.364 144 Q HA 0.031 4.371 4.340 -0.000 0.000 0.207 144 Q C 1.444 177.436 176.000 -0.013 0.000 0.970 144 Q CA 1.481 57.267 55.803 -0.027 0.000 0.888 144 Q CB -0.302 28.410 28.738 -0.044 0.000 0.951 144 Q HN 0.456 nan 8.270 nan 0.000 0.469 145 A N -1.440 121.373 122.820 -0.012 0.000 2.307 145 A HA 0.505 4.825 4.320 -0.000 0.000 0.218 145 A C 1.454 179.059 177.584 0.035 0.000 1.228 145 A CA 0.606 52.646 52.037 0.006 0.000 0.857 145 A CB -0.401 18.599 19.000 0.000 0.000 0.897 145 A HN 0.566 nan 8.150 nan 0.000 0.495 146 G N -1.741 107.087 108.800 0.046 0.000 2.213 146 G HA2 0.064 4.024 3.960 -0.000 0.000 0.236 146 G HA3 0.064 4.024 3.960 -0.000 0.000 0.236 146 G C 0.581 175.541 174.900 0.100 0.000 0.991 146 G CA 0.192 45.329 45.100 0.062 0.000 0.629 146 G HN 1.567 nan 8.290 nan 0.000 0.517 147 A N 0.646 123.556 122.820 0.151 0.000 2.332 147 A HA 0.670 4.990 4.320 -0.000 0.000 0.258 147 A C 0.289 178.047 177.584 0.289 0.000 1.087 147 A CA 0.120 52.304 52.037 0.244 0.000 0.802 147 A CB 0.310 19.588 19.000 0.463 0.000 1.042 147 A HN 0.646 nan 8.150 nan 0.000 0.489 148 I N 1.548 122.255 120.570 0.229 0.000 2.354 148 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 148 I C -1.128 175.095 176.117 0.177 0.000 1.007 148 I CA -0.110 61.310 61.300 0.199 0.000 1.167 148 I CB 0.189 38.237 38.000 0.080 0.000 1.320 148 I HN 0.388 nan 8.210 nan 0.000 0.458 149 F N 5.252 125.268 119.950 0.109 0.000 2.492 149 F HA 0.529 5.056 4.527 -0.001 0.000 0.327 149 F C 0.417 176.314 175.800 0.162 0.000 1.079 149 F CA -0.734 57.360 58.000 0.157 0.000 0.967 149 F CB 1.802 40.961 39.000 0.265 0.000 1.169 149 F HN 0.173 nan 8.300 nan 0.000 0.472 150 K N 1.776 122.278 120.400 0.171 0.000 2.545 150 K HA 0.169 4.489 4.320 -0.000 0.000 0.252 150 K C -0.913 175.539 176.600 -0.247 0.000 0.948 150 K CA -0.786 55.469 56.287 -0.053 0.000 0.827 150 K CB 2.246 34.697 32.500 -0.082 0.000 1.128 150 K HN 0.625 nan 8.250 nan 0.000 0.429 151 E N 3.134 122.885 120.200 -0.747 0.000 2.415 151 E HA -0.111 4.239 4.350 -0.000 0.000 0.260 151 E C -0.525 175.821 176.600 -0.423 0.000 1.016 151 E CA 0.133 55.935 56.400 -0.997 0.000 0.924 151 E CB 0.496 29.159 29.700 -1.728 0.000 0.961 151 E HN 0.419 nan 8.360 nan 0.000 0.459 152 D N 4.590 124.871 120.400 -0.199 0.000 2.713 152 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 152 D C -0.565 175.716 176.300 -0.032 0.000 1.136 152 D CA -0.095 53.872 54.000 -0.056 0.000 1.010 152 D CB -0.512 40.342 40.800 0.089 0.000 1.084 152 D HN 0.630 nan 8.370 nan 0.000 0.495 153 A N 1.288 124.050 122.820 -0.098 0.000 1.910 153 A HA 0.074 4.393 4.320 -0.000 0.000 0.339 153 A C 1.661 179.240 177.584 -0.009 0.000 0.767 153 A CA 1.371 53.372 52.037 -0.059 0.000 1.520 153 A CB -0.967 18.002 19.000 -0.052 0.000 0.618 153 A HN 0.986 nan 8.150 nan 0.000 0.216 154 G N 2.286 111.092 108.800 0.010 0.000 2.317 154 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.227 154 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.227 154 G C 1.023 175.943 174.900 0.033 0.000 1.042 154 G CA 0.740 45.853 45.100 0.022 0.000 0.623 154 G HN 0.965 nan 8.290 nan 0.000 0.509 155 R N 0.759 121.296 120.500 0.062 0.000 2.237 155 R HA 0.485 4.824 4.340 -0.000 0.000 0.195 155 R C 1.399 177.836 176.300 0.228 0.000 0.956 155 R CA 1.026 57.161 56.100 0.059 0.000 1.029 155 R CB 0.556 30.904 30.300 0.079 0.000 0.972 155 R HN 1.459 nan 8.270 nan 0.000 0.493 156 G N 0.294 109.260 108.800 0.276 0.000 2.318 156 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.367 156 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.367 156 G C -1.943 173.166 174.900 0.348 0.000 1.260 156 G CA -0.962 44.380 45.100 0.403 0.000 1.055 156 G HN 0.108 nan 8.290 nan 0.000 0.484 157 W N 1.460 122.888 121.300 0.214 0.000 2.429 157 W HA 0.778 5.437 4.660 -0.001 0.000 0.314 157 W C 0.807 177.435 176.519 0.182 0.000 1.062 157 W CA -0.544 56.917 57.345 0.193 0.000 1.211 157 W CB 1.389 30.971 29.460 0.203 0.000 1.305 157 W HN 0.759 nan 8.180 nan 0.000 0.476 158 R N 1.942 122.548 120.500 0.176 0.000 2.686 158 R HA 0.592 4.932 4.340 -0.000 0.000 0.283 158 R C -0.680 175.324 176.300 -0.492 0.000 0.978 158 R CA -1.195 54.803 56.100 -0.170 0.000 0.897 158 R CB 1.856 31.807 30.300 -0.581 0.000 1.192 158 R HN 0.399 nan 8.270 nan 0.000 0.457 159 K N 2.032 121.785 120.400 -1.079 0.000 2.436 159 K HA 0.143 4.463 4.320 -0.000 0.000 0.275 159 K C -0.912 175.347 176.600 -0.569 0.000 0.999 159 K CA -0.191 55.295 56.287 -1.336 0.000 0.980 159 K CB 0.831 32.616 32.500 -1.193 0.000 0.919 159 K HN 0.441 nan 8.250 nan 0.000 0.484 160 V N 5.333 125.008 119.914 -0.399 0.000 2.604 160 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 160 V C -0.405 175.592 176.094 -0.162 0.000 1.043 160 V CA -0.820 61.345 62.300 -0.225 0.000 0.888 160 V CB 1.534 33.264 31.823 -0.156 0.000 0.995 160 V HN 0.687 nan 8.190 nan 0.000 0.429 161 V N 2.860 122.691 119.914 -0.138 0.000 3.074 161 V HA 0.802 4.921 4.120 -0.000 0.000 0.314 161 V C -2.925 173.087 176.094 -0.136 0.000 1.117 161 V CA -2.976 59.257 62.300 -0.111 0.000 1.014 161 V CB 2.130 33.895 31.823 -0.096 0.000 1.057 161 V HN 0.659 nan 8.190 nan 0.000 0.438 162 P HA 0.322 nan 4.420 nan 0.000 0.274 162 P C -0.454 176.673 177.300 -0.288 0.000 1.237 162 P CA -0.103 62.813 63.100 -0.307 0.000 0.793 162 P CB 0.794 32.121 31.700 -0.622 0.000 0.977 163 S N 0.376 115.910 115.700 -0.277 0.000 2.060 163 S HA 0.411 4.881 4.470 -0.000 0.000 0.156 163 S C -2.350 172.107 174.600 -0.239 0.000 1.690 163 S CA -1.372 56.704 58.200 -0.207 0.000 1.238 163 S CB -0.236 62.881 63.200 -0.138 0.000 1.150 163 S HN 0.252 nan 8.310 nan 0.000 0.437 164 P HA 0.341 nan 4.420 nan 0.000 0.276 164 P C -0.777 176.434 177.300 -0.149 0.000 1.252 164 P CA -0.594 62.355 63.100 -0.252 0.000 0.802 164 P CB 0.863 32.372 31.700 -0.318 0.000 1.035 165 K N 1.527 121.854 120.400 -0.120 0.000 2.249 165 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 165 K C -1.964 174.612 176.600 -0.039 0.000 1.033 165 K CA -1.654 54.560 56.287 -0.121 0.000 0.946 165 K CB 0.067 32.482 32.500 -0.141 0.000 1.005 165 K HN 0.414 nan 8.250 nan 0.000 0.469 166 P HA 0.077 nan 4.420 nan 0.000 0.282 166 P C 0.089 177.411 177.300 0.037 0.000 1.262 166 P CA -0.073 63.044 63.100 0.029 0.000 0.773 166 P CB 0.464 32.195 31.700 0.051 0.000 0.879 167 I N -0.891 119.703 120.570 0.040 0.000 4.070 167 I HA 0.441 4.610 4.170 -0.000 0.000 0.328 167 I C -0.170 175.974 176.117 0.045 0.000 1.298 167 I CA 0.287 61.611 61.300 0.040 0.000 1.173 167 I CB 0.376 38.398 38.000 0.036 0.000 1.051 167 I HN 0.092 nan 8.210 nan 0.000 0.409 168 D N 0.590 121.019 120.400 0.049 0.000 2.683 168 D HA 0.473 5.112 4.640 -0.000 0.000 0.246 168 D C -1.517 174.817 176.300 0.057 0.000 1.238 168 D CA -0.402 53.629 54.000 0.051 0.000 0.759 168 D CB 2.378 43.211 40.800 0.055 0.000 1.349 168 D HN 0.109 nan 8.370 nan 0.000 0.426 169 I N 3.233 123.834 120.570 0.051 0.000 2.420 169 I HA 0.151 4.320 4.170 -0.000 0.000 0.282 169 I C 1.015 177.169 176.117 0.063 0.000 1.019 169 I CA -0.629 60.702 61.300 0.053 0.000 1.130 169 I CB 1.566 39.582 38.000 0.026 0.000 1.262 169 I HN 0.532 nan 8.210 nan 0.000 0.454 170 H N 4.657 123.730 119.070 0.005 0.000 2.321 170 H HA -0.205 4.350 4.556 -0.001 0.000 0.295 170 H C 1.151 176.481 175.328 0.003 0.000 1.102 170 H CA 2.133 58.184 56.048 0.005 0.000 1.266 170 H CB 0.404 30.168 29.762 0.003 0.000 1.363 170 H HN 0.538 nan 8.280 nan 0.000 0.492 171 E N -0.223 119.947 120.200 -0.051 0.000 2.403 171 E HA 0.194 4.544 4.350 -0.000 0.000 0.187 171 E C 1.759 178.315 176.600 -0.073 0.000 1.073 171 E CA 0.448 56.792 56.400 -0.094 0.000 0.888 171 E CB -0.027 29.671 29.700 -0.005 0.000 1.035 171 E HN 0.561 nan 8.360 nan 0.000 0.471 172 A N 1.172 123.952 122.820 -0.066 0.000 1.892 172 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 172 A C 1.878 179.437 177.584 -0.043 0.000 1.188 172 A CA 1.480 53.493 52.037 -0.040 0.000 0.631 172 A CB -0.209 18.776 19.000 -0.025 0.000 0.822 172 A HN 0.117 nan 8.150 nan 0.000 0.447 173 E N -0.620 119.541 120.200 -0.065 0.000 2.150 173 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 173 E C 2.144 178.719 176.600 -0.041 0.000 0.985 173 E CA 1.539 57.909 56.400 -0.050 0.000 0.814 173 E CB -0.869 28.795 29.700 -0.060 0.000 0.752 173 E HN 0.611 nan 8.360 nan 0.000 0.466 174 T N 1.464 115.987 114.554 -0.051 0.000 2.777 174 T HA -0.044 4.305 4.350 -0.000 0.000 0.266 174 T C 2.095 176.783 174.700 -0.019 0.000 1.040 174 T CA 0.768 62.849 62.100 -0.033 0.000 1.141 174 T CB -0.156 68.692 68.868 -0.033 0.000 0.868 174 T HN 0.103 nan 8.240 nan 0.000 0.444 175 I N 1.483 122.041 120.570 -0.020 0.000 2.226 175 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 175 I C 2.524 178.636 176.117 -0.007 0.000 1.100 175 I CA 0.898 62.192 61.300 -0.010 0.000 1.374 175 I CB -0.367 37.626 38.000 -0.011 0.000 1.057 175 I HN 0.196 nan 8.210 nan 0.000 0.413 176 N N 0.447 119.141 118.700 -0.010 0.000 2.120 176 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 176 N C 1.861 177.370 175.510 -0.002 0.000 1.024 176 N CA 1.892 54.940 53.050 -0.004 0.000 0.852 176 N CB -0.397 38.087 38.487 -0.005 0.000 1.003 176 N HN 0.331 nan 8.380 nan 0.000 0.424 177 T N 2.261 116.811 114.554 -0.006 0.000 2.684 177 T HA -0.055 4.294 4.350 -0.000 0.000 0.267 177 T C 2.164 176.864 174.700 0.001 0.000 1.036 177 T CA 0.775 62.873 62.100 -0.003 0.000 1.148 177 T CB -0.258 68.606 68.868 -0.007 0.000 0.863 177 T HN 0.165 nan 8.240 nan 0.000 0.436 178 L N 0.191 121.415 121.223 0.001 0.000 2.046 178 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 178 L C 2.487 179.362 176.870 0.008 0.000 1.077 178 L CA 1.162 56.005 54.840 0.005 0.000 0.747 178 L CB -0.646 41.417 42.059 0.007 0.000 0.896 178 L HN 0.274 nan 8.230 nan 0.000 0.432 179 I N 0.054 120.628 120.570 0.007 0.000 2.163 179 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 179 I C 2.389 178.512 176.117 0.011 0.000 1.085 179 I CA 1.513 62.819 61.300 0.010 0.000 1.347 179 I CB -0.327 37.678 38.000 0.008 0.000 1.044 179 I HN 0.215 nan 8.210 nan 0.000 0.408 180 K N 0.521 120.926 120.400 0.009 0.000 2.360 180 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 180 K C 1.038 177.644 176.600 0.009 0.000 1.046 180 K CA 0.770 57.063 56.287 0.009 0.000 0.945 180 K CB -0.192 32.312 32.500 0.007 0.000 0.750 180 K HN 0.357 nan 8.250 nan 0.000 0.464 181 N N 1.441 120.147 118.700 0.009 0.000 2.251 181 N HA -0.054 4.685 4.740 -0.000 0.000 0.217 181 N C -0.677 174.840 175.510 0.011 0.000 1.124 181 N CA 0.285 53.341 53.050 0.009 0.000 0.843 181 N CB 0.524 39.016 38.487 0.008 0.000 1.024 181 N HN 0.093 nan 8.380 nan 0.000 0.501 182 D N 0.721 121.129 120.400 0.013 0.000 2.723 182 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 182 D C -0.770 175.539 176.300 0.016 0.000 1.138 182 D CA 0.579 54.588 54.000 0.015 0.000 0.676 182 D CB -1.370 39.438 40.800 0.014 0.000 1.069 182 D HN 0.369 nan 8.370 nan 0.000 0.430 183 I N 0.799 121.379 120.570 0.016 0.000 2.377 183 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 183 I C 0.972 177.101 176.117 0.020 0.000 0.987 183 I CA -1.065 60.246 61.300 0.018 0.000 1.185 183 I CB 1.377 39.387 38.000 0.016 0.000 1.341 183 I HN -0.021 nan 8.210 nan 0.000 0.455 184 I N 5.815 126.400 120.570 0.024 0.000 2.436 184 I HA 0.069 4.238 4.170 -0.000 0.000 0.289 184 I C 0.640 176.773 176.117 0.027 0.000 1.083 184 I CA 0.084 61.400 61.300 0.026 0.000 1.372 184 I CB 0.456 38.475 38.000 0.031 0.000 1.408 184 I HN 0.608 nan 8.210 nan 0.000 0.516 185 T N 4.768 119.335 114.554 0.022 0.000 2.902 185 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 185 T C -0.393 174.325 174.700 0.029 0.000 1.009 185 T CA -0.725 61.389 62.100 0.023 0.000 1.051 185 T CB 1.779 70.655 68.868 0.013 0.000 0.999 185 T HN 0.312 nan 8.240 nan 0.000 0.474 186 I N 2.932 123.527 120.570 0.041 0.000 2.389 186 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 186 I C 0.188 176.332 176.117 0.045 0.000 0.999 186 I CA -0.451 60.887 61.300 0.064 0.000 1.129 186 I CB 1.778 39.840 38.000 0.103 0.000 1.288 186 I HN 1.034 nan 8.210 nan 0.000 0.444 187 S N 2.704 118.410 115.700 0.009 0.000 2.688 187 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 187 S C 0.029 174.571 174.600 -0.096 0.000 1.175 187 S CA -0.652 57.532 58.200 -0.026 0.000 0.818 187 S CB 1.721 64.910 63.200 -0.018 0.000 1.157 187 S HN 0.775 nan 8.310 nan 0.000 0.482 188 C N 0.427 119.671 119.300 -0.093 0.000 4.331 188 C HA -0.020 4.440 4.460 -0.000 0.000 0.293 188 C C 1.233 176.076 174.990 -0.245 0.000 1.436 188 C CA 0.380 59.324 59.018 -0.123 0.000 1.993 188 C CB -2.521 25.159 27.740 -0.099 0.000 1.266 188 C HN 1.417 nan 8.230 nan 0.000 0.795 189 G N -0.404 108.186 108.800 -0.349 0.000 2.305 189 G HA2 0.464 4.423 3.960 -0.000 0.000 0.243 189 G HA3 0.464 4.423 3.960 -0.000 0.000 0.243 189 G C 1.121 175.835 174.900 -0.309 0.000 1.288 189 G CA 0.698 45.375 45.100 -0.705 0.000 0.901 189 G HN 2.177 nan 8.290 nan 0.000 0.516 190 G N 0.806 109.448 108.800 -0.264 0.000 2.168 190 G HA2 0.141 4.101 3.960 -0.000 0.000 0.257 190 G HA3 0.141 4.101 3.960 -0.000 0.000 0.257 190 G C 1.467 176.325 174.900 -0.071 0.000 0.997 190 G CA 1.067 46.119 45.100 -0.080 0.000 0.708 190 G HN 2.607 nan 8.290 nan 0.000 0.520 191 G N -2.077 106.663 108.800 -0.099 0.000 2.195 191 G HA2 0.452 4.412 3.960 -0.000 0.000 0.246 191 G HA3 0.452 4.412 3.960 -0.000 0.000 0.246 191 G C 1.511 176.385 174.900 -0.044 0.000 0.984 191 G CA 0.702 45.768 45.100 -0.056 0.000 0.633 191 G HN 2.973 nan 8.290 nan 0.000 0.525 192 G N -1.020 107.745 108.800 -0.058 0.000 2.629 192 G HA2 0.189 4.149 3.960 -0.000 0.000 0.686 192 G HA3 0.189 4.149 3.960 -0.000 0.000 0.686 192 G C -0.291 174.599 174.900 -0.018 0.000 1.232 192 G CA -0.313 44.767 45.100 -0.034 0.000 0.803 192 G HN 1.209 nan 8.290 nan 0.000 0.638 193 I N 2.393 122.958 120.570 -0.008 0.000 2.436 193 I HA 0.226 4.395 4.170 -0.000 0.000 0.289 193 I C -1.832 174.289 176.117 0.006 0.000 1.083 193 I CA -1.602 59.696 61.300 -0.002 0.000 1.372 193 I CB 1.192 39.191 38.000 -0.002 0.000 1.408 193 I HN 0.151 nan 8.210 nan 0.000 0.516 194 P HA 0.095 nan 4.420 nan 0.000 0.271 194 P C -0.782 176.539 177.300 0.035 0.000 1.233 194 P CA -0.041 63.077 63.100 0.030 0.000 0.764 194 P CB 0.717 32.438 31.700 0.036 0.000 0.825 195 V N 1.823 121.758 119.914 0.035 0.000 3.007 195 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 195 V C -0.804 175.305 176.094 0.025 0.000 1.120 195 V CA -1.040 61.268 62.300 0.014 0.000 0.980 195 V CB 2.397 34.204 31.823 -0.027 0.000 1.033 195 V HN 0.139 nan 8.190 nan 0.000 0.429 196 V N 2.151 122.063 119.914 -0.004 0.000 2.735 196 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 196 V C 0.766 176.834 176.094 -0.043 0.000 1.061 196 V CA 0.377 62.663 62.300 -0.023 0.000 0.913 196 V CB 0.851 32.625 31.823 -0.081 0.000 1.005 196 V HN 2.106 nan 8.190 nan 0.000 0.428 197 G N 3.155 111.934 108.800 -0.035 0.000 2.829 197 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.628 197 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.628 197 G C 0.216 175.100 174.900 -0.027 0.000 1.412 197 G CA 0.590 45.670 45.100 -0.034 0.000 0.864 197 G HN 0.915 nan 8.290 nan 0.000 0.544 198 Q N -0.297 119.490 119.800 -0.020 0.000 2.170 198 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 198 Q C 2.277 178.257 176.000 -0.034 0.000 0.976 198 Q CA 2.580 58.376 55.803 -0.012 0.000 0.858 198 Q CB -0.152 28.584 28.738 -0.003 0.000 0.907 198 Q HN 0.762 nan 8.270 nan 0.000 0.433 199 E N -0.169 120.006 120.200 -0.041 0.000 2.511 199 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 199 E C -0.329 176.224 176.600 -0.077 0.000 1.066 199 E CA 0.179 56.548 56.400 -0.051 0.000 0.871 199 E CB -0.047 29.628 29.700 -0.041 0.000 0.863 199 E HN 0.463 nan 8.360 nan 0.000 0.520 200 L N 1.129 122.300 121.223 -0.087 0.000 3.713 200 L HA -0.242 4.098 4.340 -0.000 0.000 0.499 200 L C -0.014 176.812 176.870 -0.074 0.000 1.281 200 L CA 0.386 55.163 54.840 -0.106 0.000 0.796 200 L CB -1.480 40.456 42.059 -0.205 0.000 1.535 200 L HN 0.151 nan 8.230 nan 0.000 0.851 201 K N 1.425 121.792 120.400 -0.054 0.000 2.383 201 K HA 0.367 4.687 4.320 -0.000 0.000 0.286 201 K C 0.986 177.570 176.600 -0.026 0.000 1.051 201 K CA 0.380 56.642 56.287 -0.042 0.000 0.974 201 K CB 0.797 33.270 32.500 -0.046 0.000 0.968 201 K HN 0.296 nan 8.250 nan 0.000 0.475 202 G N 2.377 111.166 108.800 -0.019 0.000 2.432 202 G HA2 0.322 4.282 3.960 -0.000 0.000 0.239 202 G HA3 0.322 4.282 3.960 -0.000 0.000 0.239 202 G C -0.815 174.095 174.900 0.016 0.000 1.291 202 G CA -0.463 44.636 45.100 -0.002 0.000 0.863 202 G HN 0.445 nan 8.290 nan 0.000 0.560 203 V N 1.719 121.659 119.914 0.042 0.000 2.971 203 V HA 0.291 4.411 4.120 -0.000 0.000 0.309 203 V C -0.310 175.828 176.094 0.072 0.000 1.130 203 V CA -0.998 61.348 62.300 0.077 0.000 0.964 203 V CB 2.363 34.279 31.823 0.154 0.000 1.029 203 V HN 0.833 nan 8.190 nan 0.000 0.427 204 E N 2.455 122.696 120.200 0.068 0.000 2.070 204 E HA 0.612 4.962 4.350 -0.000 0.000 0.282 204 E C -0.166 176.447 176.600 0.022 0.000 1.104 204 E CA 0.057 56.477 56.400 0.034 0.000 0.876 204 E CB 1.246 30.959 29.700 0.022 0.000 1.055 204 E HN 0.816 nan 8.360 nan 0.000 0.401 205 A N 2.471 125.287 122.820 -0.006 0.000 2.599 205 A HA 0.567 4.886 4.320 -0.000 0.000 0.290 205 A C -1.328 176.221 177.584 -0.058 0.000 1.101 205 A CA -0.639 51.362 52.037 -0.060 0.000 0.674 205 A CB 1.630 20.578 19.000 -0.087 0.000 1.277 205 A HN 0.267 nan 8.150 nan 0.000 0.419 206 V N 1.469 121.334 119.914 -0.082 0.000 2.407 206 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 206 V C -0.569 175.488 176.094 -0.062 0.000 1.018 206 V CA -0.100 62.164 62.300 -0.059 0.000 0.842 206 V CB 1.142 32.931 31.823 -0.056 0.000 0.996 206 V HN 0.650 nan 8.190 nan 0.000 0.426 207 I N 3.762 124.308 120.570 -0.039 0.000 2.331 207 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 207 I C 0.608 176.726 176.117 0.000 0.000 0.998 207 I CA -0.263 61.021 61.300 -0.026 0.000 1.267 207 I CB 1.088 39.081 38.000 -0.012 0.000 1.386 207 I HN 0.620 nan 8.210 nan 0.000 0.476 208 D N 6.953 127.371 120.400 0.030 0.000 2.487 208 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 208 D C 1.155 177.497 176.300 0.070 0.000 1.154 208 D CA 0.135 54.182 54.000 0.079 0.000 0.876 208 D CB 1.057 41.976 40.800 0.198 0.000 1.161 208 D HN 0.671 nan 8.370 nan 0.000 0.478 209 K N 3.565 123.976 120.400 0.019 0.000 2.147 209 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 209 K C 0.730 177.305 176.600 -0.042 0.000 1.049 209 K CA 1.077 57.351 56.287 -0.022 0.000 0.936 209 K CB 0.193 32.667 32.500 -0.043 0.000 0.722 209 K HN 0.304 nan 8.250 nan 0.000 0.446 210 D N 0.321 120.689 120.400 -0.054 0.000 2.162 210 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 210 D C 1.747 177.922 176.300 -0.208 0.000 0.967 210 D CA 0.933 54.837 54.000 -0.162 0.000 0.840 210 D CB -0.183 40.480 40.800 -0.228 0.000 0.972 210 D HN 0.229 nan 8.370 nan 0.000 0.482 211 F N 1.566 121.487 119.950 -0.049 0.000 2.259 211 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 211 F C 2.496 178.274 175.800 -0.036 0.000 1.088 211 F CA 0.646 58.626 58.000 -0.034 0.000 1.358 211 F CB -0.101 38.884 39.000 -0.025 0.000 1.040 211 F HN -0.100 nan 8.300 nan 0.000 0.505 212 A N -0.716 122.173 122.820 0.115 0.000 1.898 212 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 212 A C 2.331 179.911 177.584 -0.006 0.000 1.181 212 A CA 2.017 54.082 52.037 0.047 0.000 0.620 212 A CB -0.989 18.017 19.000 0.010 0.000 0.819 212 A HN 0.281 nan 8.150 nan 0.000 0.442 213 S N -0.549 115.118 115.700 -0.055 0.000 2.402 213 S HA -0.131 4.338 4.470 -0.000 0.000 0.229 213 S C 1.965 176.484 174.600 -0.135 0.000 1.021 213 S CA 1.149 59.285 58.200 -0.106 0.000 0.974 213 S CB -0.222 62.893 63.200 -0.142 0.000 0.800 213 S HN 0.645 nan 8.310 nan 0.000 0.484 214 E N 1.616 121.742 120.200 -0.123 0.000 2.106 214 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 214 E C 1.979 178.589 176.600 0.017 0.000 0.984 214 E CA 1.023 57.357 56.400 -0.111 0.000 0.806 214 E CB -0.090 29.561 29.700 -0.081 0.000 0.750 214 E HN 0.211 nan 8.360 nan 0.000 0.458 215 K N 0.807 121.239 120.400 0.053 0.000 2.057 215 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 215 K C 2.247 178.873 176.600 0.043 0.000 1.050 215 K CA 0.831 57.163 56.287 0.075 0.000 0.935 215 K CB -0.709 31.837 32.500 0.076 0.000 0.715 215 K HN 0.155 nan 8.250 nan 0.000 0.439 216 L N 0.423 121.647 121.223 0.002 0.000 2.017 216 L HA -0.020 4.319 4.340 -0.000 0.000 0.208 216 L C 2.096 178.957 176.870 -0.015 0.000 1.073 216 L CA 2.200 57.032 54.840 -0.013 0.000 0.745 216 L CB -1.042 40.992 42.059 -0.042 0.000 0.894 216 L HN 0.215 nan 8.230 nan 0.000 0.432 217 A N -0.834 121.945 122.820 -0.068 0.000 1.940 217 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 217 A C 2.171 179.851 177.584 0.160 0.000 1.176 217 A CA 2.010 53.990 52.037 -0.095 0.000 0.631 217 A CB -0.642 18.038 19.000 -0.534 0.000 0.814 217 A HN 0.646 nan 8.150 nan 0.000 0.446 218 E N -0.284 120.043 120.200 0.212 0.000 2.047 218 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 218 E C 1.930 178.599 176.600 0.114 0.000 0.987 218 E CA 1.124 57.654 56.400 0.217 0.000 0.799 218 E CB -0.283 29.517 29.700 0.167 0.000 0.752 218 E HN 0.628 nan 8.360 nan 0.000 0.449 219 L N 0.822 122.089 121.223 0.075 0.000 2.191 219 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 219 L C 2.270 179.161 176.870 0.035 0.000 1.103 219 L CA 0.634 55.501 54.840 0.044 0.000 0.769 219 L CB -0.239 41.837 42.059 0.029 0.000 0.908 219 L HN 0.153 nan 8.230 nan 0.000 0.438 220 V N -4.787 115.151 119.914 0.039 0.000 3.542 220 V HA 0.176 4.295 4.120 -0.000 0.000 0.296 220 V C 0.444 176.566 176.094 0.047 0.000 1.364 220 V CA 0.048 62.365 62.300 0.029 0.000 1.118 220 V CB -0.278 31.552 31.823 0.013 0.000 0.972 220 V HN 0.440 nan 8.190 nan 0.000 0.430 221 D N 1.010 121.454 120.400 0.074 0.000 2.697 221 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 221 D C 0.410 176.775 176.300 0.109 0.000 1.152 221 D CA 0.898 54.952 54.000 0.089 0.000 0.666 221 D CB -1.023 39.808 40.800 0.051 0.000 1.037 221 D HN 1.140 nan 8.370 nan 0.000 0.423 222 A N 0.602 123.512 122.820 0.151 0.000 2.386 222 A HA 0.300 4.619 4.320 -0.000 0.000 0.248 222 A C 1.319 179.043 177.584 0.235 0.000 1.082 222 A CA 0.187 52.301 52.037 0.128 0.000 0.789 222 A CB 0.512 19.524 19.000 0.019 0.000 1.025 222 A HN 0.300 nan 8.150 nan 0.000 0.490 223 D N 0.149 120.637 120.400 0.146 0.000 2.194 223 D HA 0.256 4.896 4.640 -0.000 0.000 0.204 223 D C 0.642 177.080 176.300 0.231 0.000 0.964 223 D CA 1.825 55.915 54.000 0.149 0.000 0.846 223 D CB 0.133 40.980 40.800 0.078 0.000 0.962 223 D HN 0.702 nan 8.370 nan 0.000 0.490 224 A N 0.132 123.039 122.820 0.146 0.000 2.572 224 A HA 0.546 4.865 4.320 -0.000 0.000 0.295 224 A C -1.817 175.621 177.584 -0.243 0.000 1.072 224 A CA -0.649 51.439 52.037 0.085 0.000 0.691 224 A CB 1.630 20.623 19.000 -0.010 0.000 1.291 224 A HN 0.053 nan 8.150 nan 0.000 0.404 225 L N 2.097 123.078 121.223 -0.402 0.000 2.298 225 L HA 0.707 5.046 4.340 -0.000 0.000 0.284 225 L C -1.275 175.429 176.870 -0.277 0.000 1.013 225 L CA -0.284 54.235 54.840 -0.535 0.000 0.824 225 L CB 1.415 42.986 42.059 -0.813 0.000 1.221 225 L HN 0.395 nan 8.230 nan 0.000 0.418 226 V N 7.171 126.944 119.914 -0.234 0.000 2.313 226 V HA 0.422 4.542 4.120 -0.000 0.000 0.278 226 V C 0.178 176.169 176.094 -0.173 0.000 1.017 226 V CA -0.373 61.817 62.300 -0.184 0.000 0.823 226 V CB 1.193 32.914 31.823 -0.171 0.000 1.010 226 V HN 0.600 nan 8.190 nan 0.000 0.443 227 I N 6.212 126.679 120.570 -0.171 0.000 2.304 227 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 227 I C -0.357 175.672 176.117 -0.146 0.000 1.018 227 I CA -0.229 60.976 61.300 -0.158 0.000 1.260 227 I CB 1.088 38.984 38.000 -0.173 0.000 1.390 227 I HN 0.348 nan 8.210 nan 0.000 0.475 228 L N 6.528 127.677 121.223 -0.124 0.000 2.272 228 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 228 L C 0.243 177.050 176.870 -0.104 0.000 1.032 228 L CA 0.007 54.774 54.840 -0.122 0.000 0.810 228 L CB 1.568 43.563 42.059 -0.106 0.000 1.205 228 L HN 0.615 nan 8.230 nan 0.000 0.422 229 T N 0.840 115.326 114.554 -0.115 0.000 2.565 229 T HA 0.401 4.751 4.350 -0.000 0.000 0.266 229 T C 0.921 175.569 174.700 -0.087 0.000 0.905 229 T CA 0.264 62.308 62.100 -0.093 0.000 1.122 229 T CB 1.401 70.208 68.868 -0.102 0.000 1.437 229 T HN 0.615 nan 8.240 nan 0.000 0.506 230 G N 0.529 109.289 108.800 -0.066 0.000 3.026 230 G HA2 0.407 4.366 3.960 -0.000 0.000 0.208 230 G HA3 0.407 4.366 3.960 -0.000 0.000 0.208 230 G C 0.135 175.017 174.900 -0.030 0.000 1.169 230 G CA 0.655 45.730 45.100 -0.040 0.000 0.788 230 G HN 0.937 nan 8.290 nan 0.000 0.533 231 V N -3.986 115.890 119.914 -0.064 0.000 2.925 231 V HA 0.491 4.610 4.120 -0.000 0.000 0.311 231 V C 0.070 176.107 176.094 -0.094 0.000 1.104 231 V CA -0.968 61.311 62.300 -0.036 0.000 0.954 231 V CB 2.073 33.868 31.823 -0.047 0.000 1.022 231 V HN -0.072 nan 8.190 nan 0.000 0.427 232 D N 0.694 121.056 120.400 -0.063 0.000 2.183 232 D HA 0.089 4.729 4.640 -0.000 0.000 0.203 232 D C -0.307 175.652 176.300 -0.568 0.000 0.969 232 D CA 2.104 55.955 54.000 -0.250 0.000 0.842 232 D CB -0.013 40.740 40.800 -0.079 0.000 0.957 232 D HN 0.688 nan 8.370 nan 0.000 0.484 233 Y N -1.039 119.239 120.300 -0.036 0.000 2.534 233 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 233 Y C -0.060 175.807 175.900 -0.054 0.000 1.031 233 Y CA -1.134 56.942 58.100 -0.040 0.000 1.022 233 Y CB 1.498 39.948 38.460 -0.017 0.000 1.292 233 Y HN -0.422 nan 8.280 nan 0.000 0.459 234 V N 1.997 121.952 119.914 0.069 0.000 2.811 234 V HA 0.221 4.340 4.120 -0.000 0.000 0.302 234 V C 0.067 176.213 176.094 0.087 0.000 1.063 234 V CA -0.198 62.104 62.300 0.004 0.000 1.088 234 V CB 0.384 32.171 31.823 -0.060 0.000 0.982 234 V HN 0.894 nan 8.190 nan 0.000 0.485 235 C N 4.455 123.809 119.300 0.090 0.000 2.913 235 C HA 0.719 5.179 4.460 -0.000 0.000 0.322 235 C C -0.080 174.918 174.990 0.013 0.000 1.292 235 C CA -0.867 58.201 59.018 0.084 0.000 1.649 235 C CB 1.438 29.299 27.740 0.203 0.000 2.139 235 C HN 0.849 nan 8.230 nan 0.000 0.475 236 I N 0.062 120.507 120.570 -0.209 0.000 2.562 236 I HA 0.544 4.713 4.170 -0.000 0.000 0.301 236 I C -0.260 175.743 176.117 -0.190 0.000 1.003 236 I CA -0.196 60.758 61.300 -0.577 0.000 1.127 236 I CB 0.916 38.188 38.000 -1.215 0.000 1.304 236 I HN 0.740 nan 8.210 nan 0.000 0.446 237 N N 2.264 121.010 118.700 0.077 0.000 2.740 237 N HA -0.287 4.452 4.740 -0.000 0.000 0.248 237 N C -0.627 174.947 175.510 0.106 0.000 1.062 237 N CA 0.680 53.804 53.050 0.124 0.000 0.704 237 N CB -1.522 36.988 38.487 0.038 0.000 0.968 237 N HN 0.827 nan 8.380 nan 0.000 0.547 238 Y N 1.071 121.390 120.300 0.033 0.000 2.721 238 Y HA 0.248 4.798 4.550 -0.000 0.000 0.329 238 Y C 1.683 177.597 175.900 0.023 0.000 1.211 238 Y CA 1.621 59.739 58.100 0.029 0.000 1.512 238 Y CB -0.063 38.432 38.460 0.057 0.000 1.249 238 Y HN 0.435 nan 8.280 nan 0.000 0.549 239 G N 3.732 112.175 108.800 -0.595 0.000 2.184 239 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 239 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 239 G C 0.208 174.985 174.900 -0.204 0.000 0.975 239 G CA 0.319 45.128 45.100 -0.485 0.000 0.642 239 G HN 0.502 nan 8.290 nan 0.000 0.536 240 K N -0.097 120.231 120.400 -0.120 0.000 2.139 240 K HA 0.498 4.817 4.320 -0.000 0.000 0.243 240 K C -1.402 175.166 176.600 -0.053 0.000 0.983 240 K CA -2.018 54.231 56.287 -0.063 0.000 0.890 240 K CB 1.006 33.492 32.500 -0.023 0.000 1.090 240 K HN -0.121 nan 8.250 nan 0.000 0.445 241 P HA -0.163 nan 4.420 nan 0.000 0.217 241 P C 0.183 177.467 177.300 -0.027 0.000 1.148 241 P CA 1.390 64.471 63.100 -0.032 0.000 0.828 241 P CB 0.181 31.867 31.700 -0.024 0.000 0.783 242 D N -0.981 119.406 120.400 -0.021 0.000 2.561 242 D HA -0.005 4.635 4.640 -0.000 0.000 0.232 242 D C 0.125 176.409 176.300 -0.027 0.000 1.198 242 D CA -0.242 53.747 54.000 -0.020 0.000 0.826 242 D CB -0.725 40.070 40.800 -0.009 0.000 0.992 242 D HN 0.220 nan 8.370 nan 0.000 0.490 243 E N 1.423 121.606 120.200 -0.029 0.000 2.414 243 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 243 E C -0.562 176.016 176.600 -0.036 0.000 1.000 243 E CA 0.013 56.400 56.400 -0.023 0.000 0.914 243 E CB 0.678 30.368 29.700 -0.018 0.000 0.948 243 E HN 0.112 nan 8.360 nan 0.000 0.444 244 K N 3.987 124.353 120.400 -0.056 0.000 2.507 244 K HA 0.173 4.492 4.320 -0.000 0.000 0.251 244 K C -1.052 175.506 176.600 -0.071 0.000 0.943 244 K CA -0.592 55.649 56.287 -0.076 0.000 0.794 244 K CB 1.350 33.788 32.500 -0.104 0.000 1.188 244 K HN 0.516 nan 8.250 nan 0.000 0.428 245 Q N 3.590 123.343 119.800 -0.080 0.000 2.288 245 Q HA 0.255 4.595 4.340 -0.000 0.000 0.254 245 Q C -0.508 175.445 176.000 -0.078 0.000 0.932 245 Q CA -0.277 55.479 55.803 -0.079 0.000 0.902 245 Q CB 1.241 29.825 28.738 -0.256 0.000 1.203 245 Q HN 0.435 nan 8.270 nan 0.000 0.415 246 L N 2.530 123.766 121.223 0.022 0.000 2.275 246 L HA 0.243 4.582 4.340 -0.000 0.000 0.288 246 L C 1.138 178.086 176.870 0.129 0.000 1.046 246 L CA -0.259 54.617 54.840 0.059 0.000 0.805 246 L CB 0.993 43.108 42.059 0.093 0.000 1.193 246 L HN 0.871 nan 8.230 nan 0.000 0.426 247 T N -0.488 114.117 114.554 0.085 0.000 3.074 247 T HA 0.166 4.516 4.350 -0.000 0.000 0.182 247 T C 0.670 175.434 174.700 0.107 0.000 0.747 247 T CA -0.438 61.742 62.100 0.134 0.000 1.884 247 T CB 0.020 68.922 68.868 0.055 0.000 2.388 247 T HN 0.347 nan 8.240 nan 0.000 0.421 248 N N 2.569 121.313 118.700 0.073 0.000 2.442 248 N HA 0.466 5.205 4.740 -0.000 0.000 0.265 248 N C -0.297 175.248 175.510 0.059 0.000 1.138 248 N CA -0.149 52.935 53.050 0.056 0.000 0.956 248 N CB 1.359 39.871 38.487 0.042 0.000 1.067 248 N HN 0.653 nan 8.380 nan 0.000 0.474 249 V N -0.803 119.144 119.914 0.056 0.000 3.102 249 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 249 V C 0.200 176.319 176.094 0.041 0.000 1.135 249 V CA -0.916 61.423 62.300 0.065 0.000 1.022 249 V CB 1.708 33.588 31.823 0.095 0.000 1.056 249 V HN 0.651 nan 8.190 nan 0.000 0.436 250 T N -1.340 113.237 114.554 0.037 0.000 2.926 250 T HA 0.606 4.955 4.350 -0.000 0.000 0.289 250 T C 0.864 175.578 174.700 0.022 0.000 1.054 250 T CA -0.066 62.045 62.100 0.020 0.000 1.015 250 T CB 1.521 70.394 68.868 0.008 0.000 1.167 250 T HN 0.667 nan 8.240 nan 0.000 0.526 251 V N 1.295 121.217 119.914 0.013 0.000 2.287 251 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 251 V C 3.147 179.254 176.094 0.021 0.000 1.053 251 V CA 2.533 64.844 62.300 0.019 0.000 1.027 251 V CB -1.582 30.247 31.823 0.011 0.000 0.646 251 V HN 1.082 nan 8.190 nan 0.000 0.447 252 A N -0.517 122.304 122.820 0.003 0.000 1.940 252 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 252 A C 2.303 179.864 177.584 -0.038 0.000 1.176 252 A CA 2.109 54.139 52.037 -0.012 0.000 0.631 252 A CB -0.517 18.470 19.000 -0.021 0.000 0.814 252 A HN 0.673 nan 8.150 nan 0.000 0.446 253 E N -0.069 120.104 120.200 -0.044 0.000 2.051 253 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 253 E C 1.938 178.495 176.600 -0.070 0.000 0.991 253 E CA 1.156 57.484 56.400 -0.121 0.000 0.799 253 E CB -0.226 29.449 29.700 -0.042 0.000 0.748 253 E HN 0.628 nan 8.360 nan 0.000 0.449 254 L N 0.914 122.199 121.223 0.104 0.000 2.083 254 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 254 L C 2.560 179.597 176.870 0.279 0.000 1.083 254 L CA 0.914 55.920 54.840 0.277 0.000 0.752 254 L CB -0.403 41.755 42.059 0.166 0.000 0.899 254 L HN 0.156 nan 8.230 nan 0.000 0.433 255 E N -0.030 120.249 120.200 0.132 0.000 2.150 255 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 255 E C 1.971 178.621 176.600 0.084 0.000 0.985 255 E CA 1.004 57.472 56.400 0.114 0.000 0.814 255 E CB 0.034 29.769 29.700 0.059 0.000 0.752 255 E HN 0.397 nan 8.360 nan 0.000 0.466 256 E N 0.367 120.567 120.200 -0.001 0.000 2.047 256 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 256 E C 1.887 178.503 176.600 0.027 0.000 0.987 256 E CA 1.182 57.545 56.400 -0.062 0.000 0.799 256 E CB -0.416 29.149 29.700 -0.224 0.000 0.752 256 E HN 0.410 nan 8.360 nan 0.000 0.449 257 Y N 0.390 120.757 120.300 0.110 0.000 2.274 257 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 257 Y C 2.354 178.206 175.900 -0.080 0.000 1.145 257 Y CA 0.961 59.108 58.100 0.078 0.000 1.203 257 Y CB -0.042 38.443 38.460 0.042 0.000 0.984 257 Y HN 0.026 nan 8.280 nan 0.000 0.533 258 K N 1.276 121.816 120.400 0.233 0.000 2.032 258 K HA -0.238 4.081 4.320 -0.000 0.000 0.209 258 K C 1.546 178.183 176.600 0.061 0.000 1.048 258 K CA 1.805 58.206 56.287 0.190 0.000 0.927 258 K CB -0.305 32.401 32.500 0.344 0.000 0.712 258 K HN 0.457 nan 8.250 nan 0.000 0.441 259 Q N -0.526 119.314 119.800 0.066 0.000 2.364 259 Q HA -0.021 4.319 4.340 -0.000 0.000 0.207 259 Q C 1.673 177.660 176.000 -0.022 0.000 0.970 259 Q CA 1.049 56.866 55.803 0.024 0.000 0.888 259 Q CB 0.004 28.758 28.738 0.027 0.000 0.951 259 Q HN 0.387 nan 8.270 nan 0.000 0.469 260 A N 0.110 122.907 122.820 -0.037 0.000 2.251 260 A HA 0.300 4.620 4.320 -0.000 0.000 0.209 260 A C 1.428 178.806 177.584 -0.344 0.000 1.187 260 A CA 0.648 52.600 52.037 -0.141 0.000 0.823 260 A CB -0.235 18.739 19.000 -0.043 0.000 0.846 260 A HN 0.412 nan 8.150 nan 0.000 0.486 261 G N -1.101 107.541 108.800 -0.263 0.000 2.147 261 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 261 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 261 G C 0.589 175.280 174.900 -0.349 0.000 1.005 261 G CA 0.519 45.469 45.100 -0.250 0.000 0.713 261 G HN 0.649 nan 8.290 nan 0.000 0.515 262 H N -0.968 117.864 119.070 -0.398 0.000 2.495 262 H HA 0.111 4.666 4.556 -0.001 0.000 0.287 262 H C 0.839 175.927 175.328 -0.399 0.000 1.033 262 H CA 0.794 56.540 56.048 -0.503 0.000 1.307 262 H CB 0.125 29.410 29.762 -0.796 0.000 1.401 262 H HN 0.551 nan 8.280 nan 0.000 0.555 263 F N 0.966 120.988 119.950 0.121 0.000 2.334 263 F HA 0.471 4.998 4.527 -0.000 0.000 0.367 263 F C 0.625 176.448 175.800 0.038 0.000 1.115 263 F CA -1.146 56.889 58.000 0.059 0.000 1.116 263 F CB 0.885 39.918 39.000 0.055 0.000 1.230 263 F HN -0.084 nan 8.300 nan 0.000 0.484 264 A N 5.349 128.278 122.820 0.183 0.000 2.566 264 A HA 0.258 4.578 4.320 -0.000 0.000 0.245 264 A C -2.373 175.272 177.584 0.102 0.000 1.056 264 A CA -1.081 51.024 52.037 0.113 0.000 0.757 264 A CB -0.433 18.625 19.000 0.098 0.000 0.979 264 A HN 0.408 nan 8.150 nan 0.000 0.508 265 P HA 0.290 nan 4.420 nan 0.000 0.269 265 P C 1.295 178.628 177.300 0.055 0.000 1.209 265 P CA 1.525 64.666 63.100 0.070 0.000 0.776 265 P CB 0.806 32.536 31.700 0.050 0.000 0.876 266 G N 1.388 110.219 108.800 0.052 0.000 2.708 266 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.229 266 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.229 266 G C 1.356 176.275 174.900 0.031 0.000 1.236 266 G CA 0.902 46.025 45.100 0.038 0.000 0.749 266 G HN 0.620 nan 8.290 nan 0.000 0.515 267 S N -0.479 115.239 115.700 0.030 0.000 2.338 267 S HA 0.433 4.903 4.470 -0.000 0.000 0.197 267 S C 2.166 176.759 174.600 -0.013 0.000 0.990 267 S CA 1.868 60.074 58.200 0.009 0.000 0.920 267 S CB -0.320 62.887 63.200 0.012 0.000 0.903 267 S HN 0.715 nan 8.310 nan 0.000 0.542 268 M N 1.100 120.695 119.600 -0.009 0.000 2.334 268 M HA 0.367 4.847 4.480 -0.000 0.000 0.266 268 M C 1.856 178.135 176.300 -0.034 0.000 1.082 268 M CA 0.686 55.959 55.300 -0.046 0.000 1.141 268 M CB -1.007 31.568 32.600 -0.041 0.000 1.380 268 M HN 0.394 nan 8.290 nan 0.000 0.440 269 L N 0.942 122.204 121.223 0.064 0.000 2.043 269 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 269 L C -0.989 175.905 176.870 0.041 0.000 1.075 269 L CA 2.287 57.184 54.840 0.095 0.000 0.752 269 L CB -1.825 40.325 42.059 0.152 0.000 0.891 269 L HN 0.176 nan 8.230 nan 0.000 0.432 270 P HA -0.172 nan 4.420 nan 0.000 0.218 270 P C 1.285 178.492 177.300 -0.154 0.000 1.148 270 P CA 1.660 64.805 63.100 0.074 0.000 0.822 270 P CB -0.031 31.730 31.700 0.102 0.000 0.784 271 K N -0.920 119.380 120.400 -0.166 0.000 2.057 271 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 271 K C 1.966 178.409 176.600 -0.262 0.000 1.050 271 K CA 1.049 57.194 56.287 -0.237 0.000 0.935 271 K CB -0.543 31.838 32.500 -0.199 0.000 0.715 271 K HN 0.083 nan 8.250 nan 0.000 0.439 272 I N 1.934 122.346 120.570 -0.263 0.000 2.179 272 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 272 I C 2.218 178.236 176.117 -0.164 0.000 1.088 272 I CA 1.500 62.621 61.300 -0.299 0.000 1.357 272 I CB -0.860 36.832 38.000 -0.513 0.000 1.051 272 I HN 0.198 nan 8.210 nan 0.000 0.409 273 E N 0.910 121.058 120.200 -0.087 0.000 2.077 273 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 273 E C 2.304 178.841 176.600 -0.105 0.000 0.989 273 E CA 1.415 57.837 56.400 0.037 0.000 0.800 273 E CB -0.214 29.659 29.700 0.288 0.000 0.746 273 E HN 0.451 nan 8.360 nan 0.000 0.452 274 A N 1.422 123.926 122.820 -0.527 0.000 1.930 274 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 274 A C 2.410 179.841 177.584 -0.255 0.000 1.175 274 A CA 1.840 53.442 52.037 -0.726 0.000 0.627 274 A CB -0.477 17.909 19.000 -1.024 0.000 0.815 274 A HN 0.258 nan 8.150 nan 0.000 0.443 275 A N 0.062 122.762 122.820 -0.198 0.000 1.902 275 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 275 A C 2.115 179.701 177.584 0.004 0.000 1.181 275 A CA 1.498 53.488 52.037 -0.078 0.000 0.623 275 A CB -0.591 18.340 19.000 -0.115 0.000 0.818 275 A HN 0.486 nan 8.150 nan 0.000 0.443 276 I N -0.740 119.818 120.570 -0.020 0.000 2.226 276 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 276 I C 2.815 178.956 176.117 0.040 0.000 1.100 276 I CA 1.845 63.154 61.300 0.014 0.000 1.374 276 I CB -0.376 37.639 38.000 0.024 0.000 1.057 276 I HN 0.527 nan 8.210 nan 0.000 0.413 277 Q N 0.579 120.419 119.800 0.067 0.000 2.096 277 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 277 Q C 2.241 178.302 176.000 0.101 0.000 0.982 277 Q CA 1.989 57.854 55.803 0.103 0.000 0.850 277 Q CB -0.187 28.663 28.738 0.187 0.000 0.901 277 Q HN 0.434 nan 8.270 nan 0.000 0.422 278 F N -0.039 119.889 119.950 -0.036 0.000 2.134 278 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 278 F C 1.878 177.662 175.800 -0.028 0.000 1.097 278 F CA 1.152 59.130 58.000 -0.037 0.000 1.264 278 F CB -0.360 38.601 39.000 -0.065 0.000 1.001 278 F HN -0.084 nan 8.300 nan 0.000 0.479 279 V N 0.206 120.067 119.914 -0.089 0.000 2.626 279 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 279 V C 1.979 177.975 176.094 -0.162 0.000 1.067 279 V CA 2.094 64.296 62.300 -0.163 0.000 1.081 279 V CB -0.640 31.159 31.823 -0.040 0.000 0.686 279 V HN 0.353 nan 8.190 nan 0.000 0.468 280 E N 0.222 120.362 120.200 -0.101 0.000 2.442 280 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 280 E C 2.287 178.831 176.600 -0.094 0.000 1.030 280 E CA 0.940 57.296 56.400 -0.073 0.000 0.869 280 E CB -0.022 29.664 29.700 -0.022 0.000 0.857 280 E HN 0.759 nan 8.360 nan 0.000 0.505 281 S N 0.252 115.865 115.700 -0.146 0.000 2.382 281 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 281 S C 0.946 175.461 174.600 -0.142 0.000 1.027 281 S CA 0.707 58.829 58.200 -0.129 0.000 0.991 281 S CB 0.095 63.211 63.200 -0.141 0.000 0.823 281 S HN 0.100 nan 8.310 nan 0.000 0.469 282 Q N 0.434 120.107 119.800 -0.212 0.000 2.482 282 Q HA 0.483 4.823 4.340 -0.000 0.000 0.286 282 Q C -3.060 172.844 176.000 -0.160 0.000 1.007 282 Q CA -2.305 53.403 55.803 -0.159 0.000 0.801 282 Q CB 2.368 31.014 28.738 -0.155 0.000 1.455 282 Q HN 0.191 nan 8.270 nan 0.000 0.398 283 P HA -0.002 nan 4.420 nan 0.000 0.272 283 P C -0.632 176.614 177.300 -0.090 0.000 1.230 283 P CA 0.096 63.145 63.100 -0.085 0.000 0.788 283 P CB 0.399 32.067 31.700 -0.055 0.000 0.949 284 N N -1.215 117.442 118.700 -0.072 0.000 2.740 284 N HA -0.123 4.616 4.740 -0.000 0.000 0.248 284 N C -0.350 175.117 175.510 -0.071 0.000 1.062 284 N CA 1.132 54.149 53.050 -0.055 0.000 0.704 284 N CB -0.950 37.517 38.487 -0.034 0.000 0.968 284 N HN 0.515 nan 8.380 nan 0.000 0.547 285 K N 0.842 121.167 120.400 -0.125 0.000 2.208 285 K HA 0.451 4.770 4.320 -0.000 0.000 0.247 285 K C 0.310 176.880 176.600 -0.050 0.000 0.953 285 K CA -0.383 55.804 56.287 -0.167 0.000 0.837 285 K CB 2.347 34.509 32.500 -0.564 0.000 1.131 285 K HN 0.297 nan 8.250 nan 0.000 0.431 286 Q N 0.452 120.314 119.800 0.104 0.000 2.397 286 Q HA 0.704 5.044 4.340 -0.000 0.000 0.275 286 Q C -1.762 174.371 176.000 0.221 0.000 1.090 286 Q CA -0.768 55.104 55.803 0.115 0.000 0.809 286 Q CB 2.336 31.110 28.738 0.060 0.000 1.362 286 Q HN 0.694 nan 8.270 nan 0.000 0.431 287 A N 3.708 126.600 122.820 0.121 0.000 2.414 287 A HA 0.797 5.117 4.320 -0.000 0.000 0.306 287 A C -1.286 176.281 177.584 -0.027 0.000 1.054 287 A CA -0.645 51.426 52.037 0.058 0.000 0.724 287 A CB 1.165 20.211 19.000 0.077 0.000 1.267 287 A HN 0.700 nan 8.150 nan 0.000 0.418 288 I N 1.877 122.397 120.570 -0.083 0.000 2.582 288 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 288 I C -1.099 174.935 176.117 -0.139 0.000 1.066 288 I CA -0.379 60.858 61.300 -0.104 0.000 1.053 288 I CB 2.189 40.120 38.000 -0.116 0.000 1.241 288 I HN 0.501 nan 8.210 nan 0.000 0.421 289 I N 4.772 125.254 120.570 -0.146 0.000 2.410 289 I HA 0.520 4.690 4.170 -0.000 0.000 0.286 289 I C -0.031 175.965 176.117 -0.201 0.000 1.009 289 I CA 0.022 61.220 61.300 -0.169 0.000 1.111 289 I CB 2.023 39.920 38.000 -0.172 0.000 1.262 289 I HN 0.631 nan 8.210 nan 0.000 0.443 290 T N 3.069 117.494 114.554 -0.216 0.000 2.646 290 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 290 T C -1.266 173.300 174.700 -0.225 0.000 1.363 290 T CA -0.255 61.679 62.100 -0.277 0.000 1.056 290 T CB 1.404 70.070 68.868 -0.337 0.000 1.779 290 T HN 0.627 nan 8.240 nan 0.000 0.459 291 S N -0.188 115.368 115.700 -0.239 0.000 2.634 291 S HA 0.623 5.093 4.470 -0.000 0.000 0.296 291 S C 1.138 175.586 174.600 -0.253 0.000 1.104 291 S CA -0.823 57.251 58.200 -0.211 0.000 0.920 291 S CB 1.121 64.207 63.200 -0.191 0.000 1.111 291 S HN 0.634 nan 8.310 nan 0.000 0.493 292 L N 0.857 121.910 121.223 -0.284 0.000 2.012 292 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 292 L C 2.902 179.294 176.870 -0.797 0.000 1.073 292 L CA 1.950 56.539 54.840 -0.419 0.000 0.748 292 L CB -0.487 41.353 42.059 -0.366 0.000 0.891 292 L HN 0.939 nan 8.230 nan 0.000 0.431 293 E N 0.201 119.930 120.200 -0.785 0.000 2.153 293 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 293 E C 1.755 178.176 176.600 -0.299 0.000 0.988 293 E CA 1.151 57.136 56.400 -0.693 0.000 0.811 293 E CB 0.016 29.527 29.700 -0.316 0.000 0.746 293 E HN 0.338 nan 8.360 nan 0.000 0.466 294 N N 0.139 118.694 118.700 -0.241 0.000 2.520 294 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 294 N C 1.451 176.896 175.510 -0.108 0.000 1.068 294 N CA 0.366 53.325 53.050 -0.151 0.000 0.911 294 N CB -0.014 38.336 38.487 -0.227 0.000 0.961 294 N HN 0.216 nan 8.380 nan 0.000 0.446 295 L N -1.165 119.986 121.223 -0.120 0.000 2.362 295 L HA 0.014 4.353 4.340 -0.000 0.000 0.219 295 L C 2.105 179.035 176.870 0.100 0.000 1.134 295 L CA 0.840 55.645 54.840 -0.059 0.000 0.807 295 L CB -0.564 41.476 42.059 -0.032 0.000 0.927 295 L HN 0.248 nan 8.230 nan 0.000 0.447 296 G N -1.192 107.710 108.800 0.170 0.000 2.509 296 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.218 296 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.218 296 G C 1.439 176.445 174.900 0.176 0.000 1.124 296 G CA 0.456 45.705 45.100 0.248 0.000 0.776 296 G HN 0.330 nan 8.290 nan 0.000 0.547 297 S N 0.432 116.193 115.700 0.102 0.000 2.597 297 S HA 0.322 4.792 4.470 -0.000 0.000 0.224 297 S C 0.913 175.554 174.600 0.068 0.000 0.955 297 S CA -0.395 57.856 58.200 0.084 0.000 0.933 297 S CB -0.061 63.183 63.200 0.074 0.000 0.788 297 S HN 0.318 nan 8.310 nan 0.000 0.488 298 M N 1.647 121.281 119.600 0.056 0.000 2.252 298 M HA 0.033 4.512 4.480 -0.000 0.000 0.321 298 M C 0.572 176.911 176.300 0.065 0.000 1.070 298 M CA 0.470 55.778 55.300 0.013 0.000 1.143 298 M CB 0.351 32.886 32.600 -0.109 0.000 1.498 298 M HN 0.020 nan 8.290 nan 0.000 0.445 299 S N 2.055 117.785 115.700 0.050 0.000 2.528 299 S HA 0.553 5.023 4.470 -0.000 0.000 0.303 299 S C 0.346 174.981 174.600 0.058 0.000 1.123 299 S CA 0.318 58.552 58.200 0.057 0.000 1.138 299 S CB -0.295 62.934 63.200 0.047 0.000 0.984 299 S HN 1.038 nan 8.310 nan 0.000 0.474 300 G N 5.146 113.990 108.800 0.074 0.000 2.561 300 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.289 300 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.289 300 G C 0.236 175.177 174.900 0.069 0.000 1.169 300 G CA 0.599 45.739 45.100 0.067 0.000 0.980 300 G HN 0.845 nan 8.290 nan 0.000 0.550 301 D N 1.351 121.782 120.400 0.051 0.000 2.328 301 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 301 D C 0.788 177.200 176.300 0.187 0.000 1.072 301 D CA 0.920 54.965 54.000 0.076 0.000 0.850 301 D CB 0.085 40.853 40.800 -0.054 0.000 0.922 301 D HN 0.716 nan 8.370 nan 0.000 0.516 302 E N 0.830 121.086 120.200 0.092 0.000 2.194 302 E HA 0.256 4.605 4.350 -0.000 0.000 0.284 302 E C -0.318 176.289 176.600 0.011 0.000 1.035 302 E CA -0.562 55.874 56.400 0.060 0.000 0.836 302 E CB 0.761 30.487 29.700 0.044 0.000 1.070 302 E HN 0.168 nan 8.360 nan 0.000 0.401 303 I N 5.360 125.912 120.570 -0.030 0.000 2.441 303 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 303 I C 0.280 176.363 176.117 -0.056 0.000 1.049 303 I CA -0.610 60.643 61.300 -0.079 0.000 1.381 303 I CB 0.996 38.915 38.000 -0.134 0.000 1.409 303 I HN 0.333 nan 8.210 nan 0.000 0.523 304 V N 3.062 122.942 119.914 -0.056 0.000 2.850 304 V HA 1.094 5.214 4.120 -0.000 0.000 0.315 304 V C 0.242 176.252 176.094 -0.140 0.000 1.064 304 V CA -0.003 62.286 62.300 -0.019 0.000 0.979 304 V CB 1.194 33.057 31.823 0.066 0.000 1.039 304 V HN 1.034 nan 8.190 nan 0.000 0.452 305 G N 1.438 110.169 108.800 -0.115 0.000 2.347 305 G HA2 0.218 4.178 3.960 -0.000 0.000 0.224 305 G HA3 0.218 4.178 3.960 -0.000 0.000 0.224 305 G C -0.465 174.415 174.900 -0.033 0.000 1.318 305 G CA -0.145 44.662 45.100 -0.487 0.000 1.016 305 G HN 0.972 nan 8.290 nan 0.000 0.469 306 T N 1.309 115.824 114.554 -0.066 0.000 2.739 306 T HA 0.506 4.856 4.350 -0.000 0.000 0.298 306 T C 0.011 174.703 174.700 -0.013 0.000 0.929 306 T CA -0.040 62.085 62.100 0.041 0.000 1.014 306 T CB 0.887 69.760 68.868 0.008 0.000 0.914 306 T HN 0.702 nan 8.240 nan 0.000 0.509 307 V N 5.333 125.258 119.914 0.020 0.000 2.350 307 V HA 0.312 4.431 4.120 -0.000 0.000 0.276 307 V C 0.230 176.331 176.094 0.011 0.000 1.028 307 V CA -0.770 61.532 62.300 0.003 0.000 0.860 307 V CB 1.247 33.077 31.823 0.012 0.000 0.990 307 V HN 0.622 nan 8.190 nan 0.000 0.453 308 V N 5.042 124.957 119.914 0.001 0.000 2.439 308 V HA 0.683 4.803 4.120 -0.000 0.000 0.282 308 V C 0.478 176.580 176.094 0.013 0.000 1.039 308 V CA -0.208 62.097 62.300 0.007 0.000 0.913 308 V CB 1.533 33.354 31.823 -0.003 0.000 0.983 308 V HN 1.027 nan 8.190 nan 0.000 0.460 309 T N 1.396 115.956 114.554 0.009 0.000 2.864 309 T HA 0.536 4.885 4.350 -0.000 0.000 0.289 309 T C -0.133 174.563 174.700 -0.006 0.000 1.082 309 T CA -0.985 61.115 62.100 0.000 0.000 1.009 309 T CB 1.757 70.626 68.868 0.001 0.000 1.234 309 T HN 0.368 nan 8.240 nan 0.000 0.526 310 K N 0.000 120.389 120.400 -0.018 0.000 2.780 310 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 310 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 310 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543