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 2we4_1_C 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 0.000 175.008 174.900 0.180 0.000 0.946 2 G CA 0.000 45.161 45.100 0.102 0.000 0.502 3 K N 0.358 120.944 120.400 0.311 0.000 2.237 3 K HA 0.305 4.625 4.320 0.000 0.000 0.270 3 K C -0.098 176.553 176.600 0.086 0.000 1.015 3 K CA -0.223 56.141 56.287 0.128 0.000 0.949 3 K CB 1.175 33.686 32.500 0.020 0.000 0.976 3 K HN 0.268 nan 8.250 nan 0.000 0.472 4 K N 2.849 123.280 120.400 0.053 0.000 2.284 4 K HA 0.193 4.513 4.320 0.000 0.000 0.287 4 K C -0.452 176.148 176.600 0.001 0.000 1.081 4 K CA 0.115 56.423 56.287 0.035 0.000 0.910 4 K CB 0.569 33.092 32.500 0.038 0.000 1.088 4 K HN 0.351 nan 8.250 nan 0.000 0.478 5 M N 3.264 122.849 119.600 -0.024 0.000 2.167 5 M HA 0.242 4.722 4.480 0.000 0.000 0.333 5 M C -0.700 175.554 176.300 -0.077 0.000 1.030 5 M CA -0.992 54.265 55.300 -0.071 0.000 0.963 5 M CB 1.921 34.461 32.600 -0.100 0.000 1.589 5 M HN 0.117 nan 8.290 nan 0.000 0.431 6 V N 4.692 124.530 119.914 -0.128 0.000 2.406 6 V HA 0.348 4.468 4.120 0.000 0.000 0.272 6 V C -0.210 175.805 176.094 -0.132 0.000 1.043 6 V CA -0.595 61.626 62.300 -0.132 0.000 0.915 6 V CB 1.410 33.116 31.823 -0.196 0.000 0.988 6 V HN 0.600 nan 8.190 nan 0.000 0.466 7 V N 4.592 124.456 119.914 -0.084 0.000 2.409 7 V HA 0.651 4.771 4.120 0.000 0.000 0.291 7 V C 0.403 176.465 176.094 -0.054 0.000 1.020 7 V CA -0.641 61.618 62.300 -0.069 0.000 0.848 7 V CB 1.660 33.464 31.823 -0.033 0.000 0.990 7 V HN 0.922 nan 8.190 nan 0.000 0.430 8 A N 6.760 129.539 122.820 -0.070 0.000 2.366 8 A HA 0.705 5.025 4.320 0.000 0.000 0.322 8 A C -0.256 177.317 177.584 -0.018 0.000 1.397 8 A CA -0.373 51.633 52.037 -0.053 0.000 0.984 8 A CB -0.079 18.867 19.000 -0.091 0.000 1.149 8 A HN 0.835 nan 8.150 nan 0.000 0.540 9 L N 2.360 123.601 121.223 0.031 0.000 2.397 9 L HA 0.435 4.775 4.340 0.000 0.000 0.271 9 L C 1.152 178.057 176.870 0.058 0.000 1.148 9 L CA -0.286 54.585 54.840 0.052 0.000 0.825 9 L CB 0.915 43.026 42.059 0.086 0.000 1.117 9 L HN 0.713 nan 8.230 nan 0.000 0.456 10 G N 0.802 109.626 108.800 0.039 0.000 2.356 10 G HA2 0.386 4.346 3.960 0.000 0.000 0.298 10 G HA3 0.386 4.346 3.960 0.000 0.000 0.298 10 G C 0.864 175.799 174.900 0.058 0.000 1.145 10 G CA -0.045 45.078 45.100 0.038 0.000 0.850 10 G HN 0.842 nan 8.290 nan 0.000 0.487 11 G N 1.273 110.113 108.800 0.067 0.000 2.422 11 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 11 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 11 G C 1.454 176.391 174.900 0.061 0.000 1.146 11 G CA 0.847 45.992 45.100 0.075 0.000 0.769 11 G HN 0.689 nan 8.290 nan 0.000 0.547 12 N N 0.680 119.409 118.700 0.049 0.000 2.104 12 N HA -0.110 4.630 4.740 0.000 0.000 0.190 12 N C 2.558 178.094 175.510 0.044 0.000 1.024 12 N CA 0.845 53.925 53.050 0.049 0.000 0.853 12 N CB -0.134 38.380 38.487 0.045 0.000 1.008 12 N HN 0.358 nan 8.380 nan 0.000 0.424 13 A N 1.056 123.897 122.820 0.036 0.000 1.969 13 A HA -0.073 4.247 4.320 0.000 0.000 0.218 13 A C 2.075 179.676 177.584 0.029 0.000 1.169 13 A CA 0.892 52.947 52.037 0.029 0.000 0.635 13 A CB -0.442 18.573 19.000 0.026 0.000 0.810 13 A HN 0.196 nan 8.150 nan 0.000 0.445 14 I N -1.125 119.469 120.570 0.039 0.000 2.202 14 I HA -0.081 4.089 4.170 0.000 0.000 0.242 14 I C 1.207 177.342 176.117 0.030 0.000 1.091 14 I CA 0.898 62.221 61.300 0.038 0.000 1.368 14 I CB -0.014 38.030 38.000 0.074 0.000 1.058 14 I HN 0.243 nan 8.210 nan 0.000 0.410 15 L N 1.455 122.709 121.223 0.053 0.000 2.475 15 L HA 0.168 4.508 4.340 0.000 0.000 0.253 15 L C 1.364 178.260 176.870 0.044 0.000 1.137 15 L CA -0.302 54.566 54.840 0.047 0.000 1.058 15 L CB 0.285 42.391 42.059 0.078 0.000 1.382 15 L HN 0.182 nan 8.230 nan 0.000 0.416 16 S N 2.285 118.001 115.700 0.026 0.000 2.310 16 S HA -0.079 4.391 4.470 0.000 0.000 0.201 16 S C 1.381 176.002 174.600 0.036 0.000 1.032 16 S CA 0.851 59.069 58.200 0.030 0.000 0.993 16 S CB -0.253 62.957 63.200 0.016 0.000 0.970 16 S HN 0.752 nan 8.310 nan 0.000 0.446 17 N N 2.041 120.754 118.700 0.022 0.000 2.433 17 N HA 0.021 4.761 4.740 0.000 0.000 0.213 17 N C 0.004 175.529 175.510 0.025 0.000 1.032 17 N CA 0.483 53.548 53.050 0.025 0.000 1.047 17 N CB -1.552 36.943 38.487 0.013 0.000 1.293 17 N HN 0.384 nan 8.380 nan 0.000 0.524 18 D N 0.680 121.086 120.400 0.010 0.000 2.434 18 D HA 0.194 4.834 4.640 0.000 0.000 0.252 18 D C 0.226 176.527 176.300 0.002 0.000 1.185 18 D CA 0.009 54.012 54.000 0.006 0.000 0.886 18 D CB 1.210 42.008 40.800 -0.004 0.000 1.148 18 D HN 0.467 nan 8.370 nan 0.000 0.483 19 A N 3.270 126.101 122.820 0.018 0.000 2.251 19 A HA 0.067 4.387 4.320 0.000 0.000 0.209 19 A C 1.055 178.648 177.584 0.015 0.000 1.187 19 A CA 0.049 52.104 52.037 0.030 0.000 0.823 19 A CB -0.233 18.800 19.000 0.054 0.000 0.846 19 A HN 0.550 nan 8.150 nan 0.000 0.486 20 S N -0.977 114.714 115.700 -0.014 0.000 2.593 20 S HA 0.485 4.955 4.470 0.000 0.000 0.269 20 S C 1.288 175.800 174.600 -0.146 0.000 1.334 20 S CA -0.072 58.111 58.200 -0.028 0.000 1.015 20 S CB 1.303 64.497 63.200 -0.010 0.000 0.912 20 S HN 0.817 nan 8.310 nan 0.000 0.541 21 A N 1.320 124.048 122.820 -0.153 0.000 1.902 21 A HA -0.158 4.162 4.320 0.000 0.000 0.217 21 A C 2.195 179.416 177.584 -0.604 0.000 1.181 21 A CA 1.731 53.483 52.037 -0.476 0.000 0.623 21 A CB -1.486 17.456 19.000 -0.096 0.000 0.818 21 A HN 1.074 nan 8.150 nan 0.000 0.443 22 H N 0.168 119.031 119.070 -0.344 0.000 2.321 22 H HA -0.098 4.458 4.556 0.000 0.000 0.300 22 H C 2.266 177.416 175.328 -0.296 0.000 1.087 22 H CA 1.922 57.796 56.048 -0.291 0.000 1.319 22 H CB -0.260 29.404 29.762 -0.164 0.000 1.379 22 H HN 0.397 nan 8.280 nan 0.000 0.501 23 A N 0.954 123.681 122.820 -0.155 0.000 1.933 23 A HA -0.172 4.148 4.320 0.000 0.000 0.218 23 A C 2.472 179.886 177.584 -0.285 0.000 1.175 23 A CA 1.536 53.477 52.037 -0.161 0.000 0.628 23 A CB -0.496 18.470 19.000 -0.057 0.000 0.814 23 A HN 0.596 nan 8.150 nan 0.000 0.444 24 Q N -0.726 118.835 119.800 -0.397 0.000 2.119 24 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 24 Q C 2.273 177.983 176.000 -0.483 0.000 0.972 24 Q CA 1.516 57.069 55.803 -0.417 0.000 0.847 24 Q CB -0.198 28.213 28.738 -0.545 0.000 0.903 24 Q HN 0.776 nan 8.270 nan 0.000 0.433 25 Q N 0.073 119.434 119.800 -0.732 0.000 2.124 25 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 25 Q C 2.190 177.951 176.000 -0.399 0.000 0.977 25 Q CA 0.880 56.327 55.803 -0.593 0.000 0.850 25 Q CB 0.020 28.345 28.738 -0.688 0.000 0.901 25 Q HN 0.257 nan 8.270 nan 0.000 0.429 26 Q N 0.064 119.600 119.800 -0.440 0.000 2.119 26 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 26 Q C 2.050 177.921 176.000 -0.214 0.000 0.972 26 Q CA 1.461 57.067 55.803 -0.327 0.000 0.847 26 Q CB -0.258 28.278 28.738 -0.337 0.000 0.903 26 Q HN 0.395 nan 8.270 nan 0.000 0.433 27 A N 0.411 123.115 122.820 -0.193 0.000 1.933 27 A HA -0.130 4.190 4.320 0.000 0.000 0.218 27 A C 2.159 179.681 177.584 -0.103 0.000 1.175 27 A CA 1.051 53.016 52.037 -0.120 0.000 0.628 27 A CB -0.649 18.296 19.000 -0.092 0.000 0.814 27 A HN 0.368 nan 8.150 nan 0.000 0.444 28 L N -0.550 120.605 121.223 -0.115 0.000 2.376 28 L HA -0.091 4.249 4.340 0.000 0.000 0.219 28 L C 2.296 179.106 176.870 -0.100 0.000 1.133 28 L CA 0.297 55.091 54.840 -0.078 0.000 0.816 28 L CB -0.241 41.791 42.059 -0.046 0.000 0.933 28 L HN 0.239 nan 8.230 nan 0.000 0.449 29 V N -0.467 119.364 119.914 -0.137 0.000 2.379 29 V HA -0.272 3.848 4.120 0.000 0.000 0.245 29 V C 2.424 178.414 176.094 -0.172 0.000 1.044 29 V CA 1.698 63.914 62.300 -0.141 0.000 1.036 29 V CB -0.281 31.451 31.823 -0.151 0.000 0.664 29 V HN 0.432 nan 8.190 nan 0.000 0.453 30 Q N 0.337 120.019 119.800 -0.196 0.000 2.050 30 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 30 Q C 2.171 177.919 176.000 -0.419 0.000 0.980 30 Q CA 2.646 58.262 55.803 -0.311 0.000 0.840 30 Q CB -0.773 27.831 28.738 -0.224 0.000 0.898 30 Q HN 0.587 nan 8.270 nan 0.000 0.424 31 T N -0.125 114.324 114.554 -0.175 0.000 2.684 31 T HA -0.132 4.218 4.350 0.000 0.000 0.267 31 T C 1.931 176.608 174.700 -0.038 0.000 1.036 31 T CA 1.542 63.628 62.100 -0.022 0.000 1.148 31 T CB -0.464 68.421 68.868 0.028 0.000 0.863 31 T HN 0.295 nan 8.240 nan 0.000 0.436 32 S N 1.172 116.830 115.700 -0.071 0.000 2.419 32 S HA -0.031 4.439 4.470 0.000 0.000 0.233 32 S C 2.491 177.059 174.600 -0.054 0.000 1.016 32 S CA 0.843 59.018 58.200 -0.041 0.000 0.974 32 S CB -0.457 62.715 63.200 -0.046 0.000 0.786 32 S HN 0.591 nan 8.310 nan 0.000 0.492 33 A N 0.647 123.371 122.820 -0.160 0.000 1.898 33 A HA -0.073 4.247 4.320 0.000 0.000 0.216 33 A C 1.845 179.405 177.584 -0.040 0.000 1.181 33 A CA 1.283 53.227 52.037 -0.155 0.000 0.620 33 A CB -0.811 18.012 19.000 -0.294 0.000 0.819 33 A HN 0.511 nan 8.150 nan 0.000 0.442 34 Y N 0.201 120.511 120.300 0.017 0.000 2.200 34 Y HA -0.077 4.474 4.550 0.000 0.000 0.290 34 Y C 2.188 178.136 175.900 0.081 0.000 1.137 34 Y CA 0.824 58.944 58.100 0.033 0.000 1.163 34 Y CB -0.834 37.624 38.460 -0.003 0.000 0.988 34 Y HN 0.174 nan 8.280 nan 0.000 0.518 35 L N -1.300 120.042 121.223 0.198 0.000 2.093 35 L HA -0.173 4.168 4.340 0.000 0.000 0.208 35 L C 2.253 179.189 176.870 0.111 0.000 1.085 35 L CA 0.787 55.706 54.840 0.132 0.000 0.755 35 L CB -0.817 41.291 42.059 0.083 0.000 0.904 35 L HN 0.045 nan 8.230 nan 0.000 0.435 36 V N -0.591 119.379 119.914 0.093 0.000 2.594 36 V HA -0.300 3.820 4.120 0.000 0.000 0.253 36 V C 2.431 178.577 176.094 0.086 0.000 1.069 36 V CA 1.880 64.220 62.300 0.067 0.000 1.082 36 V CB -0.751 31.097 31.823 0.042 0.000 0.680 36 V HN 0.514 nan 8.190 nan 0.000 0.469 37 H N -0.005 119.100 119.070 0.060 0.000 2.353 37 H HA -0.122 4.434 4.556 0.000 0.000 0.300 37 H C 2.049 177.417 175.328 0.068 0.000 1.090 37 H CA 1.830 57.917 56.048 0.065 0.000 1.327 37 H CB -0.145 29.676 29.762 0.098 0.000 1.383 37 H HN 0.340 nan 8.280 nan 0.000 0.508 38 L N -0.300 120.970 121.223 0.078 0.000 2.083 38 L HA -0.147 4.193 4.340 0.000 0.000 0.209 38 L C 2.368 179.257 176.870 0.031 0.000 1.083 38 L CA 1.205 56.094 54.840 0.081 0.000 0.752 38 L CB -0.296 41.845 42.059 0.137 0.000 0.899 38 L HN 0.367 nan 8.230 nan 0.000 0.433 39 I N -0.401 120.177 120.570 0.013 0.000 2.286 39 I HA -0.289 3.881 4.170 0.000 0.000 0.248 39 I C 2.403 178.473 176.117 -0.077 0.000 1.115 39 I CA 1.246 62.539 61.300 -0.012 0.000 1.392 39 I CB -0.273 37.729 38.000 0.004 0.000 1.065 39 I HN 0.192 nan 8.210 nan 0.000 0.418 40 K N 0.392 120.726 120.400 -0.111 0.000 2.209 40 K HA -0.169 4.151 4.320 0.000 0.000 0.204 40 K C 1.892 178.373 176.600 -0.199 0.000 1.048 40 K CA 0.890 57.091 56.287 -0.143 0.000 0.940 40 K CB -0.025 32.378 32.500 -0.161 0.000 0.729 40 K HN 0.312 nan 8.250 nan 0.000 0.451 41 Q N -0.788 118.855 119.800 -0.262 0.000 2.472 41 Q HA 0.013 4.353 4.340 0.000 0.000 0.208 41 Q C 1.244 176.976 176.000 -0.446 0.000 0.958 41 Q CA 1.015 56.621 55.803 -0.328 0.000 0.932 41 Q CB 0.714 29.271 28.738 -0.301 0.000 1.007 41 Q HN 0.551 nan 8.270 nan 0.000 0.508 42 G N 0.421 109.021 108.800 -0.334 0.000 2.176 42 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 42 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 42 G C 0.029 174.784 174.900 -0.242 0.000 0.986 42 G CA -0.212 44.726 45.100 -0.269 0.000 0.643 42 G HN 0.367 nan 8.290 nan 0.000 0.522 43 H N 0.256 119.309 119.070 -0.027 0.000 2.547 43 H HA 0.496 5.052 4.556 0.001 0.000 0.362 43 H C 0.731 176.052 175.328 -0.011 0.000 1.181 43 H CA -0.099 55.940 56.048 -0.015 0.000 1.376 43 H CB 0.599 30.353 29.762 -0.015 0.000 1.488 43 H HN 0.211 nan 8.280 nan 0.000 0.583 44 R N 1.502 122.082 120.500 0.135 0.000 2.229 44 R HA 0.195 4.535 4.340 0.000 0.000 0.332 44 R C -0.487 175.845 176.300 0.053 0.000 0.989 44 R CA -0.960 55.180 56.100 0.068 0.000 0.842 44 R CB 0.942 31.271 30.300 0.048 0.000 1.119 44 R HN 0.198 nan 8.270 nan 0.000 0.456 45 L N 5.512 126.761 121.223 0.043 0.000 2.290 45 L HA 0.391 4.731 4.340 0.000 0.000 0.284 45 L C -0.787 176.092 176.870 0.014 0.000 1.078 45 L CA 0.189 55.046 54.840 0.028 0.000 0.815 45 L CB 0.723 42.803 42.059 0.035 0.000 1.162 45 L HN 0.541 nan 8.230 nan 0.000 0.435 46 I N 6.115 126.684 120.570 -0.001 0.000 2.439 46 I HA 0.378 4.548 4.170 0.000 0.000 0.283 46 I C -0.830 175.278 176.117 -0.014 0.000 1.023 46 I CA -0.631 60.664 61.300 -0.008 0.000 1.100 46 I CB 1.716 39.703 38.000 -0.021 0.000 1.238 46 I HN 0.246 nan 8.210 nan 0.000 0.445 47 V N 4.627 124.543 119.914 0.002 0.000 2.630 47 V HA 0.735 4.855 4.120 0.000 0.000 0.305 47 V C 0.151 176.252 176.094 0.011 0.000 1.046 47 V CA -0.393 61.915 62.300 0.013 0.000 0.934 47 V CB 1.837 33.686 31.823 0.042 0.000 1.003 47 V HN 0.871 nan 8.190 nan 0.000 0.451 48 S N 1.800 117.503 115.700 0.006 0.000 2.720 48 S HA 0.944 5.414 4.470 0.000 0.000 0.287 48 S C -1.044 173.574 174.600 0.030 0.000 1.168 48 S CA -0.767 57.406 58.200 -0.046 0.000 0.832 48 S CB 2.386 65.529 63.200 -0.096 0.000 1.166 48 S HN 1.323 nan 8.310 nan 0.000 0.493 49 H N -2.226 116.832 119.070 -0.019 0.000 3.037 49 H HA 0.746 5.302 4.556 -0.000 0.000 0.336 49 H C -0.101 175.219 175.328 -0.013 0.000 1.323 49 H CA -0.632 55.408 56.048 -0.013 0.000 1.159 49 H CB 0.530 30.291 29.762 -0.002 0.000 1.882 49 H HN 0.948 nan 8.280 nan 0.000 0.535 50 G N -0.954 107.941 108.800 0.157 0.000 2.532 50 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 50 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 50 G C -0.165 174.847 174.900 0.187 0.000 1.349 50 G CA -0.594 44.564 45.100 0.097 0.000 1.038 50 G HN 1.175 nan 8.290 nan 0.000 0.518 51 N N -2.325 116.434 118.700 0.098 0.000 2.194 51 N HA 0.086 4.826 4.740 0.000 0.000 0.233 51 N C 1.404 176.940 175.510 0.043 0.000 1.392 51 N CA 0.392 53.495 53.050 0.089 0.000 0.790 51 N CB 0.070 38.609 38.487 0.086 0.000 1.291 51 N HN 0.627 nan 8.380 nan 0.000 0.518 52 G N 3.013 111.830 108.800 0.028 0.000 2.672 52 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 52 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 52 G C -0.238 174.659 174.900 -0.005 0.000 1.238 52 G CA 1.771 46.870 45.100 -0.001 0.000 0.791 52 G HN 0.383 nan 8.290 nan 0.000 0.606 53 P HA -0.030 nan 4.420 nan 0.000 0.220 53 P C 1.463 178.787 177.300 0.040 0.000 1.152 53 P CA 1.297 64.407 63.100 0.017 0.000 0.812 53 P CB 0.037 31.759 31.700 0.038 0.000 0.792 54 Q N -0.076 119.759 119.800 0.059 0.000 2.079 54 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 54 Q C 2.318 178.343 176.000 0.042 0.000 0.974 54 Q CA 1.098 56.944 55.803 0.072 0.000 0.840 54 Q CB -1.417 27.367 28.738 0.076 0.000 0.898 54 Q HN 0.085 nan 8.270 nan 0.000 0.430 55 V N -0.022 119.906 119.914 0.023 0.000 2.719 55 V HA -0.032 4.088 4.120 0.000 0.000 0.252 55 V C 1.733 177.830 176.094 0.005 0.000 1.065 55 V CA 1.804 64.110 62.300 0.010 0.000 1.086 55 V CB -0.452 31.373 31.823 0.002 0.000 0.700 55 V HN 0.487 nan 8.190 nan 0.000 0.467 56 G N -0.375 108.425 108.800 -0.001 0.000 2.394 56 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 56 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 56 G C 1.366 176.275 174.900 0.015 0.000 1.165 56 G CA 0.934 46.028 45.100 -0.010 0.000 0.784 56 G HN 0.607 nan 8.290 nan 0.000 0.535 57 N N -0.101 118.617 118.700 0.030 0.000 2.142 57 N HA -0.085 4.655 4.740 0.000 0.000 0.186 57 N C 2.073 177.610 175.510 0.045 0.000 1.023 57 N CA 0.776 53.854 53.050 0.046 0.000 0.852 57 N CB -0.115 38.410 38.487 0.063 0.000 0.998 57 N HN 0.204 nan 8.380 nan 0.000 0.424 58 L N 1.185 122.432 121.223 0.040 0.000 2.083 58 L HA -0.073 4.267 4.340 0.000 0.000 0.209 58 L C 1.932 178.818 176.870 0.027 0.000 1.083 58 L CA 1.268 56.128 54.840 0.034 0.000 0.752 58 L CB -0.575 41.498 42.059 0.023 0.000 0.899 58 L HN 0.133 nan 8.230 nan 0.000 0.433 59 L N -0.845 120.392 121.223 0.022 0.000 2.046 59 L HA -0.169 4.171 4.340 0.000 0.000 0.208 59 L C 2.320 179.209 176.870 0.031 0.000 1.077 59 L CA 1.738 56.591 54.840 0.020 0.000 0.747 59 L CB -0.610 41.456 42.059 0.011 0.000 0.896 59 L HN 0.287 nan 8.230 nan 0.000 0.432 60 L N -1.366 119.880 121.223 0.038 0.000 2.131 60 L HA -0.228 4.112 4.340 0.000 0.000 0.210 60 L C 2.510 179.404 176.870 0.040 0.000 1.092 60 L CA 1.042 55.910 54.840 0.046 0.000 0.759 60 L CB -0.446 41.645 42.059 0.053 0.000 0.903 60 L HN 0.402 nan 8.230 nan 0.000 0.435 61 Q N -0.787 119.036 119.800 0.038 0.000 2.123 61 Q HA -0.185 4.155 4.340 0.000 0.000 0.199 61 Q C 2.278 178.295 176.000 0.029 0.000 0.966 61 Q CA 0.923 56.747 55.803 0.035 0.000 0.845 61 Q CB -0.020 28.741 28.738 0.038 0.000 0.907 61 Q HN 0.462 nan 8.270 nan 0.000 0.439 62 Q N 0.788 120.604 119.800 0.027 0.000 2.084 62 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 62 Q C 1.889 177.903 176.000 0.023 0.000 0.978 62 Q CA 1.490 57.306 55.803 0.022 0.000 0.844 62 Q CB -0.146 28.604 28.738 0.019 0.000 0.898 62 Q HN 0.523 nan 8.270 nan 0.000 0.426 63 Q N -0.110 119.707 119.800 0.027 0.000 2.172 63 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 63 Q C 2.022 178.037 176.000 0.026 0.000 0.964 63 Q CA 1.020 56.840 55.803 0.029 0.000 0.855 63 Q CB -0.117 28.644 28.738 0.037 0.000 0.918 63 Q HN 0.374 nan 8.270 nan 0.000 0.444 64 A N 0.777 123.613 122.820 0.027 0.000 1.972 64 A HA -0.045 4.275 4.320 0.000 0.000 0.219 64 A C 1.926 179.523 177.584 0.020 0.000 1.169 64 A CA 1.657 53.709 52.037 0.025 0.000 0.635 64 A CB -0.247 18.769 19.000 0.027 0.000 0.810 64 A HN 0.343 nan 8.150 nan 0.000 0.446 65 A N -0.961 121.871 122.820 0.019 0.000 2.508 65 A HA 0.362 4.682 4.320 0.000 0.000 0.257 65 A C 0.201 177.794 177.584 0.014 0.000 1.226 65 A CA 0.150 52.196 52.037 0.016 0.000 0.947 65 A CB -0.212 18.797 19.000 0.016 0.000 1.079 65 A HN 0.332 nan 8.150 nan 0.000 0.531 66 D N 1.982 122.391 120.400 0.015 0.000 2.586 66 D HA 0.297 4.937 4.640 0.000 0.000 0.234 66 D C 0.424 176.730 176.300 0.011 0.000 1.132 66 D CA 1.777 55.785 54.000 0.013 0.000 0.860 66 D CB 0.295 41.103 40.800 0.015 0.000 1.159 66 D HN 0.485 nan 8.370 nan 0.000 0.490 67 S N 1.474 117.180 115.700 0.009 0.000 2.615 67 S HA 0.188 4.658 4.470 0.000 0.000 0.268 67 S C 0.677 175.280 174.600 0.006 0.000 1.146 67 S CA -0.834 57.370 58.200 0.007 0.000 0.818 67 S CB 1.107 64.311 63.200 0.007 0.000 1.111 67 S HN 0.458 nan 8.310 nan 0.000 0.465 68 E N 0.670 120.872 120.200 0.005 0.000 2.153 68 E HA -0.096 4.254 4.350 0.000 0.000 0.194 68 E C 1.351 177.953 176.600 0.003 0.000 0.988 68 E CA 1.142 57.544 56.400 0.003 0.000 0.811 68 E CB -0.126 29.576 29.700 0.003 0.000 0.746 68 E HN 0.614 nan 8.360 nan 0.000 0.466 69 K N -0.276 120.126 120.400 0.004 0.000 2.228 69 K HA -0.016 4.304 4.320 0.000 0.000 0.202 69 K C 0.661 177.263 176.600 0.004 0.000 1.051 69 K CA 0.413 56.702 56.287 0.004 0.000 0.960 69 K CB 0.224 32.726 32.500 0.004 0.000 0.743 69 K HN -0.079 nan 8.250 nan 0.000 0.458 70 N N 0.743 119.446 118.700 0.006 0.000 2.725 70 N HA 0.198 4.938 4.740 0.000 0.000 0.248 70 N C -3.056 172.459 175.510 0.007 0.000 1.402 70 N CA -2.045 51.009 53.050 0.007 0.000 0.766 70 N CB 1.045 39.537 38.487 0.008 0.000 1.223 70 N HN -0.194 nan 8.380 nan 0.000 0.515 71 P HA 0.183 nan 4.420 nan 0.000 0.271 71 P C -0.600 176.705 177.300 0.008 0.000 1.218 71 P CA -0.348 62.756 63.100 0.006 0.000 0.780 71 P CB 0.645 32.348 31.700 0.004 0.000 0.901 72 A N 4.252 127.078 122.820 0.009 0.000 2.477 72 A HA 0.347 4.667 4.320 0.000 0.000 0.246 72 A C 0.381 177.970 177.584 0.008 0.000 1.078 72 A CA -0.097 51.947 52.037 0.011 0.000 0.770 72 A CB -0.432 18.576 19.000 0.014 0.000 1.011 72 A HN 0.414 nan 8.150 nan 0.000 0.494 73 M N 2.522 122.127 119.600 0.008 0.000 2.235 73 M HA 0.262 4.742 4.480 0.000 0.000 0.351 73 M C -2.139 174.165 176.300 0.006 0.000 1.178 73 M CA -2.120 53.183 55.300 0.005 0.000 1.143 73 M CB 0.053 32.655 32.600 0.003 0.000 1.530 73 M HN 0.354 nan 8.290 nan 0.000 0.461 74 P HA 0.037 nan 4.420 nan 0.000 0.271 74 P C 0.932 178.236 177.300 0.007 0.000 1.233 74 P CA -0.477 62.627 63.100 0.006 0.000 0.789 74 P CB 0.487 32.189 31.700 0.003 0.000 0.951 75 L N 2.110 123.339 121.223 0.010 0.000 2.081 75 L HA -0.209 4.131 4.340 0.000 0.000 0.212 75 L C 1.695 178.570 176.870 0.009 0.000 1.080 75 L CA 2.082 56.928 54.840 0.009 0.000 0.754 75 L CB -1.287 40.780 42.059 0.013 0.000 0.893 75 L HN 0.445 nan 8.230 nan 0.000 0.433 76 D N -2.786 117.621 120.400 0.012 0.000 2.117 76 D HA -0.200 4.440 4.640 0.000 0.000 0.197 76 D C 1.758 178.058 176.300 0.001 0.000 0.987 76 D CA 1.809 55.814 54.000 0.009 0.000 0.829 76 D CB -0.780 40.025 40.800 0.009 0.000 0.961 76 D HN 0.318 nan 8.370 nan 0.000 0.460 77 T N 0.111 114.664 114.554 -0.001 0.000 2.821 77 T HA -0.083 4.267 4.350 0.000 0.000 0.267 77 T C 2.171 176.868 174.700 -0.005 0.000 1.046 77 T CA 1.039 63.136 62.100 -0.005 0.000 1.139 77 T CB -0.457 68.408 68.868 -0.005 0.000 0.871 77 T HN 0.297 nan 8.240 nan 0.000 0.454 78 C N 0.929 120.227 119.300 -0.002 0.000 2.425 78 C HA -0.001 4.459 4.460 0.000 0.000 0.277 78 C C 2.806 177.792 174.990 -0.006 0.000 1.280 78 C CA 0.138 59.155 59.018 -0.003 0.000 1.744 78 C CB -1.119 26.621 27.740 0.001 0.000 1.989 78 C HN 0.353 nan 8.230 nan 0.000 0.491 79 V N 1.363 121.274 119.914 -0.004 0.000 2.343 79 V HA -0.211 3.909 4.120 0.000 0.000 0.247 79 V C 2.718 178.806 176.094 -0.009 0.000 1.051 79 V CA 2.182 64.479 62.300 -0.005 0.000 1.036 79 V CB -1.231 30.589 31.823 -0.006 0.000 0.654 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 A N -0.481 122.333 122.820 -0.010 0.000 1.908 80 A HA -0.264 4.056 4.320 0.000 0.000 0.218 80 A C 2.238 179.810 177.584 -0.020 0.000 1.181 80 A CA 2.323 54.352 52.037 -0.013 0.000 0.627 80 A CB -0.499 18.494 19.000 -0.011 0.000 0.818 80 A HN 0.513 nan 8.150 nan 0.000 0.445 81 M N -0.158 119.428 119.600 -0.023 0.000 2.159 81 M HA -0.127 4.353 4.480 0.000 0.000 0.263 81 M C 2.341 178.605 176.300 -0.061 0.000 1.063 81 M CA 1.918 57.196 55.300 -0.036 0.000 1.110 81 M CB -0.690 31.894 32.600 -0.027 0.000 1.374 81 M HN 0.703 nan 8.290 nan 0.000 0.411 82 T N -1.912 112.614 114.554 -0.047 0.000 2.951 82 T HA -0.109 4.241 4.350 0.000 0.000 0.268 82 T C 1.643 176.322 174.700 -0.036 0.000 1.073 82 T CA 0.886 62.946 62.100 -0.067 0.000 1.134 82 T CB -0.342 68.517 68.868 -0.016 0.000 0.884 82 T HN 0.461 nan 8.240 nan 0.000 0.479 83 Q N 0.767 120.573 119.800 0.009 0.000 2.167 83 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 83 Q C 2.627 178.627 176.000 -0.000 0.000 0.970 83 Q CA 1.300 57.138 55.803 0.059 0.000 0.855 83 Q CB -0.456 28.293 28.738 0.019 0.000 0.911 83 Q HN 0.740 nan 8.270 nan 0.000 0.438 84 G N 0.958 109.724 108.800 -0.057 0.000 2.404 84 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 84 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 84 G C 1.647 176.447 174.900 -0.166 0.000 1.189 84 G CA 0.994 46.044 45.100 -0.082 0.000 0.789 84 G HN 0.459 nan 8.290 nan 0.000 0.533 85 S N 0.957 116.479 115.700 -0.297 0.000 2.338 85 S HA -0.041 4.429 4.470 0.000 0.000 0.218 85 S C 2.365 176.276 174.600 -1.149 0.000 1.032 85 S CA 1.228 59.038 58.200 -0.650 0.000 0.999 85 S CB -0.538 62.253 63.200 -0.682 0.000 0.905 85 S HN 0.291 nan 8.310 nan 0.000 0.439 86 I N 2.478 122.523 120.570 -0.875 0.000 2.286 86 I HA -0.058 4.112 4.170 0.000 0.000 0.248 86 I C 2.931 178.797 176.117 -0.418 0.000 1.115 86 I CA 1.141 62.011 61.300 -0.717 0.000 1.392 86 I CB -1.142 36.478 38.000 -0.633 0.000 1.065 86 I HN 0.497 nan 8.210 nan 0.000 0.418 87 G N 0.372 109.041 108.800 -0.219 0.000 2.442 87 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 87 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 87 G C 1.617 176.527 174.900 0.017 0.000 1.141 87 G CA 0.824 45.907 45.100 -0.029 0.000 0.763 87 G HN 0.386 nan 8.290 nan 0.000 0.554 88 Y N 0.579 120.780 120.300 -0.164 0.000 2.163 88 Y HA -0.079 4.470 4.550 -0.001 0.000 0.288 88 Y C 2.444 178.386 175.900 0.069 0.000 1.136 88 Y CA 0.998 59.057 58.100 -0.068 0.000 1.147 88 Y CB -0.555 37.843 38.460 -0.103 0.000 0.987 88 Y HN 0.261 nan 8.280 nan 0.000 0.509 89 W N 0.171 121.281 121.300 -0.315 0.000 2.335 89 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 89 W C 2.402 178.766 176.519 -0.259 0.000 1.213 89 W CA 1.258 58.346 57.345 -0.427 0.000 1.274 89 W CB -1.589 27.697 29.460 -0.291 0.000 1.148 89 W HN 0.243 nan 8.180 nan 0.000 0.498 90 L N 1.554 122.807 121.223 0.051 0.000 2.027 90 L HA -0.185 4.155 4.340 0.000 0.000 0.206 90 L C 2.640 179.518 176.870 0.013 0.000 1.074 90 L CA 2.858 57.704 54.840 0.010 0.000 0.745 90 L CB -1.338 40.708 42.059 -0.021 0.000 0.898 90 L HN 0.000 nan 8.230 nan 0.000 0.433 91 S N -1.228 114.491 115.700 0.032 0.000 2.402 91 S HA -0.188 4.282 4.470 0.000 0.000 0.229 91 S C 1.986 176.611 174.600 0.041 0.000 1.021 91 S CA 1.093 59.322 58.200 0.048 0.000 0.974 91 S CB -0.983 62.263 63.200 0.077 0.000 0.800 91 S HN 0.661 nan 8.310 nan 0.000 0.484 92 N N 2.222 120.936 118.700 0.023 0.000 2.171 92 N HA -0.008 4.732 4.740 0.000 0.000 0.184 92 N C 1.925 177.418 175.510 -0.028 0.000 1.021 92 N CA 1.385 54.436 53.050 0.002 0.000 0.854 92 N CB -0.498 37.936 38.487 -0.088 0.000 0.994 92 N HN 0.533 nan 8.380 nan 0.000 0.426 93 A N 1.531 124.321 122.820 -0.050 0.000 1.898 93 A HA -0.034 4.287 4.320 0.000 0.000 0.216 93 A C 2.483 180.045 177.584 -0.035 0.000 1.181 93 A CA 0.725 52.727 52.037 -0.059 0.000 0.620 93 A CB -0.685 18.272 19.000 -0.071 0.000 0.819 93 A HN 0.318 nan 8.150 nan 0.000 0.442 94 L N -0.509 120.705 121.223 -0.015 0.000 2.046 94 L HA -0.220 4.120 4.340 0.000 0.000 0.208 94 L C 2.539 179.409 176.870 -0.000 0.000 1.077 94 L CA 1.720 56.557 54.840 -0.003 0.000 0.747 94 L CB -0.548 41.518 42.059 0.011 0.000 0.896 94 L HN 0.589 nan 8.230 nan 0.000 0.432 95 N N -0.120 118.583 118.700 0.006 0.000 2.069 95 N HA -0.300 4.440 4.740 0.000 0.000 0.191 95 N C 1.909 177.419 175.510 0.001 0.000 1.031 95 N CA 1.728 54.784 53.050 0.010 0.000 0.852 95 N CB -0.099 38.401 38.487 0.022 0.000 1.018 95 N HN 0.283 nan 8.380 nan 0.000 0.423 96 Q N -0.234 119.561 119.800 -0.009 0.000 2.061 96 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 96 Q C 1.306 177.294 176.000 -0.020 0.000 0.984 96 Q CA 1.358 57.151 55.803 -0.017 0.000 0.846 96 Q CB -0.044 28.675 28.738 -0.031 0.000 0.902 96 Q HN 0.393 nan 8.270 nan 0.000 0.421 97 E N 0.436 120.621 120.200 -0.025 0.000 2.152 97 E HA -0.096 4.254 4.350 0.000 0.000 0.192 97 E C 2.114 178.708 176.600 -0.011 0.000 0.983 97 E CA 0.575 56.960 56.400 -0.025 0.000 0.818 97 E CB -0.091 29.587 29.700 -0.036 0.000 0.758 97 E HN 0.442 nan 8.360 nan 0.000 0.467 98 L N 1.086 122.306 121.223 -0.004 0.000 2.093 98 L HA -0.151 4.189 4.340 0.000 0.000 0.208 98 L C 2.101 178.971 176.870 -0.000 0.000 1.085 98 L CA 0.741 55.582 54.840 0.001 0.000 0.755 98 L CB -0.329 41.732 42.059 0.005 0.000 0.904 98 L HN 0.070 nan 8.230 nan 0.000 0.435 99 N N 0.364 119.063 118.700 -0.002 0.000 2.120 99 N HA -0.176 4.564 4.740 0.000 0.000 0.188 99 N C 1.751 177.259 175.510 -0.003 0.000 1.024 99 N CA 1.268 54.318 53.050 -0.002 0.000 0.852 99 N CB -0.082 38.404 38.487 -0.001 0.000 1.003 99 N HN 0.314 nan 8.380 nan 0.000 0.424 100 K N 0.504 120.900 120.400 -0.007 0.000 2.148 100 K HA 0.046 4.366 4.320 0.000 0.000 0.204 100 K C 1.639 178.237 176.600 -0.003 0.000 1.050 100 K CA 0.978 57.260 56.287 -0.008 0.000 0.942 100 K CB 0.006 32.498 32.500 -0.014 0.000 0.724 100 K HN 0.116 nan 8.250 nan 0.000 0.446 101 A N 0.441 123.261 122.820 -0.001 0.000 2.238 101 A HA 0.160 4.480 4.320 0.000 0.000 0.208 101 A C 1.324 178.908 177.584 0.001 0.000 1.177 101 A CA 0.750 52.789 52.037 0.004 0.000 0.804 101 A CB -0.313 18.691 19.000 0.008 0.000 0.823 101 A HN 0.390 nan 8.150 nan 0.000 0.482 102 G N -0.550 108.250 108.800 -0.001 0.000 2.225 102 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 102 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 102 G C 0.019 174.917 174.900 -0.002 0.000 1.024 102 G CA 0.538 45.637 45.100 -0.001 0.000 0.784 102 G HN 0.515 nan 8.290 nan 0.000 0.507 103 I N 0.507 121.075 120.570 -0.002 0.000 2.321 103 I HA 0.258 4.428 4.170 0.000 0.000 0.291 103 I C 0.242 176.358 176.117 -0.001 0.000 0.998 103 I CA -0.792 60.506 61.300 -0.004 0.000 1.227 103 I CB 1.284 39.281 38.000 -0.005 0.000 1.368 103 I HN -0.184 nan 8.210 nan 0.000 0.466 104 K N 7.546 127.945 120.400 -0.001 0.000 2.142 104 K HA 0.356 4.676 4.320 0.000 0.000 0.250 104 K C -0.587 176.014 176.600 0.002 0.000 1.148 104 K CA -0.091 56.197 56.287 0.001 0.000 1.040 104 K CB 0.053 32.553 32.500 0.000 0.000 1.569 104 K HN 0.515 nan 8.250 nan 0.000 0.361 105 K N 1.258 121.660 120.400 0.004 0.000 2.469 105 K HA 0.308 4.628 4.320 0.000 0.000 0.254 105 K C -0.247 176.359 176.600 0.010 0.000 0.939 105 K CA -0.959 55.331 56.287 0.006 0.000 0.812 105 K CB 2.178 34.682 32.500 0.006 0.000 1.301 105 K HN 0.126 nan 8.250 nan 0.000 0.433 106 Q N 1.256 121.062 119.800 0.011 0.000 2.214 106 Q HA 0.466 4.806 4.340 0.000 0.000 0.251 106 Q C -0.586 175.425 176.000 0.017 0.000 0.936 106 Q CA -0.662 55.150 55.803 0.014 0.000 0.894 106 Q CB 2.153 30.899 28.738 0.013 0.000 1.252 106 Q HN 0.329 nan 8.270 nan 0.000 0.448 107 V N 0.427 120.355 119.914 0.022 0.000 2.628 107 V HA 0.880 5.000 4.120 0.000 0.000 0.306 107 V C -0.709 175.403 176.094 0.029 0.000 1.045 107 V CA -0.813 61.502 62.300 0.026 0.000 0.905 107 V CB 1.803 33.644 31.823 0.030 0.000 0.997 107 V HN 0.826 nan 8.190 nan 0.000 0.436 108 A N 2.389 125.226 122.820 0.029 0.000 2.459 108 A HA 0.770 5.090 4.320 0.000 0.000 0.296 108 A C -0.465 177.138 177.584 0.032 0.000 1.039 108 A CA -0.495 51.560 52.037 0.029 0.000 0.698 108 A CB 1.796 20.808 19.000 0.020 0.000 1.261 108 A HN 0.665 nan 8.150 nan 0.000 0.405 109 T N 1.891 116.468 114.554 0.037 0.000 2.767 109 T HA 0.547 4.897 4.350 0.000 0.000 0.284 109 T C -0.375 174.341 174.700 0.027 0.000 0.973 109 T CA -0.244 61.880 62.100 0.041 0.000 0.996 109 T CB 1.057 69.958 68.868 0.055 0.000 0.927 109 T HN 0.533 nan 8.240 nan 0.000 0.456 110 V N 4.961 124.887 119.914 0.021 0.000 2.417 110 V HA 0.382 4.502 4.120 0.000 0.000 0.291 110 V C 0.275 176.376 176.094 0.011 0.000 1.024 110 V CA -1.029 61.279 62.300 0.013 0.000 0.861 110 V CB 1.512 33.339 31.823 0.008 0.000 0.985 110 V HN 0.776 nan 8.190 nan 0.000 0.436 111 L N 4.066 125.296 121.223 0.012 0.000 2.490 111 L HA 0.281 4.621 4.340 0.000 0.000 0.274 111 L C 0.348 177.227 176.870 0.015 0.000 1.201 111 L CA 0.636 55.482 54.840 0.010 0.000 0.869 111 L CB 0.546 42.611 42.059 0.010 0.000 1.123 111 L HN 0.678 nan 8.230 nan 0.000 0.484 112 T N 3.013 117.571 114.554 0.007 0.000 2.841 112 T HA 0.341 4.691 4.350 0.000 0.000 0.285 112 T C -0.551 174.161 174.700 0.021 0.000 0.991 112 T CA -0.700 61.410 62.100 0.016 0.000 0.966 112 T CB 1.638 70.502 68.868 -0.007 0.000 0.962 112 T HN 0.463 nan 8.240 nan 0.000 0.438 113 Q N 1.895 121.726 119.800 0.053 0.000 2.290 113 Q HA 0.610 4.950 4.340 0.000 0.000 0.259 113 Q C -0.877 175.155 176.000 0.052 0.000 0.941 113 Q CA -0.765 55.059 55.803 0.036 0.000 0.912 113 Q CB 1.957 30.702 28.738 0.011 0.000 1.244 113 Q HN 0.387 nan 8.270 nan 0.000 0.441 114 V N 3.521 123.454 119.914 0.030 0.000 2.384 114 V HA 0.254 4.374 4.120 0.000 0.000 0.287 114 V C -0.043 176.072 176.094 0.036 0.000 1.020 114 V CA -0.792 61.529 62.300 0.036 0.000 0.850 114 V CB 1.651 33.488 31.823 0.023 0.000 0.987 114 V HN 0.538 nan 8.190 nan 0.000 0.436 115 V N 6.454 126.394 119.914 0.043 0.000 2.614 115 V HA 0.425 4.545 4.120 0.000 0.000 0.291 115 V C 0.266 176.388 176.094 0.047 0.000 1.049 115 V CA 0.036 62.359 62.300 0.038 0.000 1.038 115 V CB 1.357 33.203 31.823 0.039 0.000 0.980 115 V HN 0.775 nan 8.190 nan 0.000 0.481 116 V N 1.041 120.992 119.914 0.062 0.000 3.141 116 V HA 0.696 4.816 4.120 0.000 0.000 0.312 116 V C -0.770 175.385 176.094 0.101 0.000 1.157 116 V CA -0.979 61.374 62.300 0.088 0.000 1.041 116 V CB 2.250 34.155 31.823 0.137 0.000 1.071 116 V HN 0.676 nan 8.190 nan 0.000 0.441 117 D N 2.446 122.919 120.400 0.122 0.000 2.280 117 D HA 0.462 5.102 4.640 0.000 0.000 0.243 117 D C -1.523 174.884 176.300 0.178 0.000 1.129 117 D CA -2.139 51.924 54.000 0.105 0.000 0.848 117 D CB 2.152 42.996 40.800 0.074 0.000 1.107 117 D HN 0.490 nan 8.370 nan 0.000 0.471 118 P HA -0.067 nan 4.420 nan 0.000 0.228 118 P C 0.614 177.907 177.300 -0.012 0.000 1.151 118 P CA 0.442 63.465 63.100 -0.129 0.000 0.770 118 P CB 0.315 31.903 31.700 -0.187 0.000 0.786 119 A N -0.695 122.167 122.820 0.070 0.000 2.275 119 A HA 0.025 4.345 4.320 0.000 0.000 0.212 119 A C 1.033 178.696 177.584 0.133 0.000 1.201 119 A CA -0.113 51.971 52.037 0.078 0.000 0.843 119 A CB -0.806 18.216 19.000 0.038 0.000 0.873 119 A HN 0.062 nan 8.150 nan 0.000 0.492 120 D N 0.950 121.480 120.400 0.217 0.000 2.493 120 D HA -0.008 4.632 4.640 0.000 0.000 0.240 120 D C 1.179 177.548 176.300 0.114 0.000 1.142 120 D CA 0.573 54.651 54.000 0.131 0.000 0.872 120 D CB 0.908 41.755 40.800 0.079 0.000 1.173 120 D HN 0.508 nan 8.370 nan 0.000 0.467 121 E N 3.574 123.788 120.200 0.024 0.000 2.267 121 E HA -0.174 4.176 4.350 0.000 0.000 0.197 121 E C 1.660 178.244 176.600 -0.027 0.000 0.998 121 E CA 1.447 57.855 56.400 0.013 0.000 0.830 121 E CB -0.381 29.314 29.700 -0.009 0.000 0.751 121 E HN 0.401 nan 8.360 nan 0.000 0.491 122 A N 0.473 123.215 122.820 -0.130 0.000 1.986 122 A HA -0.130 4.190 4.320 0.000 0.000 0.220 122 A C 1.766 179.201 177.584 -0.249 0.000 1.171 122 A CA 1.386 53.278 52.037 -0.242 0.000 0.640 122 A CB -0.957 17.803 19.000 -0.398 0.000 0.811 122 A HN 0.346 nan 8.150 nan 0.000 0.451 123 F N -0.385 119.551 119.950 -0.022 0.000 2.451 123 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 123 F C 1.967 177.760 175.800 -0.012 0.000 1.101 123 F CA 1.344 59.333 58.000 -0.018 0.000 1.436 123 F CB 0.052 39.041 39.000 -0.017 0.000 1.074 123 F HN 0.146 nan 8.300 nan 0.000 0.553 124 K N -0.703 119.772 120.400 0.125 0.000 2.387 124 K HA 0.108 4.429 4.320 0.000 0.000 0.203 124 K C -0.051 176.572 176.600 0.040 0.000 1.030 124 K CA 0.071 56.406 56.287 0.080 0.000 1.099 124 K CB 0.146 32.687 32.500 0.068 0.000 0.863 124 K HN -0.003 nan 8.250 nan 0.000 0.529 125 N N 1.351 120.058 118.700 0.012 0.000 2.751 125 N HA 0.094 4.834 4.740 0.000 0.000 0.234 125 N C -3.017 172.471 175.510 -0.037 0.000 1.403 125 N CA -1.498 51.549 53.050 -0.006 0.000 0.747 125 N CB 1.004 39.485 38.487 -0.010 0.000 1.326 125 N HN -0.178 nan 8.380 nan 0.000 0.532 126 P HA 0.141 nan 4.420 nan 0.000 0.267 126 P C 0.124 177.393 177.300 -0.051 0.000 1.209 126 P CA 0.100 63.166 63.100 -0.057 0.000 0.763 126 P CB 1.300 32.975 31.700 -0.041 0.000 0.816 127 T N -0.561 113.952 114.554 -0.067 0.000 2.993 127 T HA 0.112 4.462 4.350 0.000 0.000 0.260 127 T C 0.556 175.224 174.700 -0.054 0.000 0.939 127 T CA -0.140 61.930 62.100 -0.050 0.000 0.886 127 T CB 0.065 68.908 68.868 -0.042 0.000 1.209 127 T HN 0.276 nan 8.240 nan 0.000 0.518 128 K N 4.302 124.661 120.400 -0.069 0.000 2.316 128 K HA 0.336 4.656 4.320 0.000 0.000 0.289 128 K C -2.645 173.904 176.600 -0.085 0.000 1.070 128 K CA -2.231 54.017 56.287 -0.064 0.000 0.928 128 K CB 0.774 33.237 32.500 -0.061 0.000 1.039 128 K HN 0.139 nan 8.250 nan 0.000 0.480 129 P HA 0.148 nan 4.420 nan 0.000 0.280 129 P C -0.652 176.569 177.300 -0.132 0.000 1.244 129 P CA -0.261 62.762 63.100 -0.128 0.000 0.784 129 P CB 0.673 32.296 31.700 -0.129 0.000 0.913 130 I N -1.797 118.678 120.570 -0.157 0.000 2.969 130 I HA 0.836 5.006 4.170 0.000 0.000 0.307 130 I C 0.146 176.181 176.117 -0.136 0.000 1.149 130 I CA -0.781 60.445 61.300 -0.123 0.000 1.008 130 I CB 1.991 39.937 38.000 -0.091 0.000 1.232 130 I HN 0.692 nan 8.210 nan 0.000 0.435 131 G N 3.318 112.064 108.800 -0.091 0.000 2.693 131 G HA2 -0.109 3.851 3.960 0.000 0.000 0.226 131 G HA3 -0.109 3.851 3.960 0.000 0.000 0.226 131 G C -3.000 171.839 174.900 -0.103 0.000 1.354 131 G CA -0.259 44.803 45.100 -0.062 0.000 0.873 131 G HN 0.761 nan 8.290 nan 0.000 0.562 132 P HA 0.619 nan 4.420 nan 0.000 0.278 132 P C -0.568 176.714 177.300 -0.031 0.000 1.266 132 P CA -0.550 62.553 63.100 0.006 0.000 0.807 132 P CB 0.579 32.337 31.700 0.096 0.000 1.094 133 F N -0.007 120.010 119.950 0.112 0.000 2.412 133 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 133 F C 0.866 176.765 175.800 0.166 0.000 1.102 133 F CA 0.131 58.217 58.000 0.144 0.000 1.196 133 F CB 0.345 39.408 39.000 0.104 0.000 1.144 133 F HN -0.007 nan 8.300 nan 0.000 0.541 134 L N 1.293 122.748 121.223 0.387 0.000 2.301 134 L HA 0.595 4.935 4.340 0.000 0.000 0.264 134 L C 0.216 177.270 176.870 0.306 0.000 1.016 134 L CA -1.193 53.811 54.840 0.273 0.000 0.821 134 L CB 2.089 44.264 42.059 0.192 0.000 1.346 134 L HN 0.622 nan 8.230 nan 0.000 0.429 135 T N -3.820 110.825 114.554 0.152 0.000 2.788 135 T HA 0.084 4.434 4.350 0.000 0.000 0.287 135 T C 0.801 175.435 174.700 -0.111 0.000 1.007 135 T CA -0.357 61.817 62.100 0.123 0.000 1.005 135 T CB 1.279 70.171 68.868 0.040 0.000 1.012 135 T HN 0.789 nan 8.240 nan 0.000 0.530 136 E N 0.179 120.246 120.200 -0.222 0.000 2.153 136 E HA -0.110 4.240 4.350 0.000 0.000 0.194 136 E C 2.203 178.497 176.600 -0.511 0.000 0.988 136 E CA 0.962 56.926 56.400 -0.727 0.000 0.811 136 E CB -0.468 29.008 29.700 -0.373 0.000 0.746 136 E HN 0.778 nan 8.360 nan 0.000 0.466 137 A N 1.380 124.037 122.820 -0.272 0.000 1.841 137 A HA -0.218 4.102 4.320 0.000 0.000 0.214 137 A C 1.912 179.349 177.584 -0.245 0.000 1.195 137 A CA 1.625 53.533 52.037 -0.214 0.000 0.611 137 A CB -0.586 18.341 19.000 -0.121 0.000 0.835 137 A HN 0.294 nan 8.150 nan 0.000 0.443 138 E N -0.038 120.037 120.200 -0.208 0.000 2.130 138 E HA -0.183 4.167 4.350 0.000 0.000 0.196 138 E C 2.248 178.616 176.600 -0.386 0.000 0.998 138 E CA 1.079 57.354 56.400 -0.209 0.000 0.806 138 E CB -0.355 29.276 29.700 -0.115 0.000 0.738 138 E HN 0.616 nan 8.360 nan 0.000 0.459 139 A N 1.791 124.280 122.820 -0.552 0.000 1.877 139 A HA -0.253 4.067 4.320 0.000 0.000 0.216 139 A C 2.104 179.222 177.584 -0.776 0.000 1.186 139 A CA 1.768 53.210 52.037 -0.991 0.000 0.620 139 A CB -0.431 18.024 19.000 -0.907 0.000 0.822 139 A HN 0.106 nan 8.150 nan 0.000 0.443 140 K N -0.204 119.882 120.400 -0.524 0.000 2.057 140 K HA -0.215 4.105 4.320 0.000 0.000 0.207 140 K C 2.087 178.536 176.600 -0.251 0.000 1.049 140 K CA 1.711 57.792 56.287 -0.343 0.000 0.931 140 K CB -0.177 32.159 32.500 -0.274 0.000 0.714 140 K HN 0.655 nan 8.250 nan 0.000 0.440 141 E N 0.028 120.084 120.200 -0.241 0.000 2.051 141 E HA -0.186 4.164 4.350 0.000 0.000 0.192 141 E C 1.739 178.253 176.600 -0.143 0.000 0.991 141 E CA 1.137 57.443 56.400 -0.158 0.000 0.799 141 E CB -0.196 29.426 29.700 -0.130 0.000 0.748 141 E HN 0.409 nan 8.360 nan 0.000 0.449 142 A N 0.660 123.349 122.820 -0.218 0.000 2.070 142 A HA -0.125 4.195 4.320 0.000 0.000 0.220 142 A C 2.091 179.667 177.584 -0.013 0.000 1.159 142 A CA 1.293 53.261 52.037 -0.115 0.000 0.656 142 A CB -0.452 18.441 19.000 -0.179 0.000 0.800 142 A HN 0.348 nan 8.150 nan 0.000 0.453 143 M N -0.877 118.661 119.600 -0.103 0.000 2.492 143 M HA -0.085 4.395 4.480 0.000 0.000 0.262 143 M C 1.777 178.084 176.300 0.012 0.000 1.090 143 M CA 0.561 55.870 55.300 0.015 0.000 1.110 143 M CB -0.125 32.455 32.600 -0.033 0.000 1.407 143 M HN 0.331 nan 8.290 nan 0.000 0.470 144 Q N 0.158 119.945 119.800 -0.022 0.000 2.291 144 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 144 Q C 2.091 178.098 176.000 0.011 0.000 0.976 144 Q CA 1.568 57.364 55.803 -0.012 0.000 0.875 144 Q CB -0.464 28.258 28.738 -0.025 0.000 0.927 144 Q HN 0.572 nan 8.270 nan 0.000 0.450 145 A N -0.503 122.334 122.820 0.030 0.000 2.067 145 A HA 0.243 4.563 4.320 0.000 0.000 0.217 145 A C 1.619 179.233 177.584 0.050 0.000 1.156 145 A CA 1.447 53.509 52.037 0.042 0.000 0.683 145 A CB -0.063 18.973 19.000 0.061 0.000 0.808 145 A HN 0.439 nan 8.150 nan 0.000 0.455 146 G N -2.693 106.145 108.800 0.062 0.000 2.192 146 G HA2 0.200 4.160 3.960 0.000 0.000 0.193 146 G HA3 0.200 4.160 3.960 0.000 0.000 0.193 146 G C 0.425 175.376 174.900 0.085 0.000 0.999 146 G CA 0.226 45.362 45.100 0.061 0.000 0.659 146 G HN 1.402 nan 8.290 nan 0.000 0.503 147 A N 0.289 123.188 122.820 0.131 0.000 2.296 147 A HA 0.755 5.075 4.320 0.000 0.000 0.264 147 A C 0.329 178.037 177.584 0.207 0.000 1.097 147 A CA 0.093 52.220 52.037 0.150 0.000 0.811 147 A CB 0.405 19.536 19.000 0.218 0.000 1.072 147 A HN 0.620 nan 8.150 nan 0.000 0.495 148 I N -0.402 120.233 120.570 0.109 0.000 2.530 148 I HA 0.568 4.738 4.170 0.000 0.000 0.297 148 I C -1.001 175.155 176.117 0.065 0.000 1.011 148 I CA -0.194 61.200 61.300 0.155 0.000 1.107 148 I CB 1.270 39.309 38.000 0.066 0.000 1.285 148 I HN 0.495 nan 8.210 nan 0.000 0.436 149 F N 3.508 123.527 119.950 0.116 0.000 2.620 149 F HA 0.618 5.145 4.527 0.000 0.000 0.320 149 F C -0.037 175.954 175.800 0.319 0.000 1.069 149 F CA -0.751 57.369 58.000 0.199 0.000 0.953 149 F CB 2.069 41.201 39.000 0.220 0.000 1.322 149 F HN 0.188 nan 8.300 nan 0.000 0.479 150 K N 0.669 121.367 120.400 0.497 0.000 2.546 150 K HA 0.282 4.602 4.320 0.000 0.000 0.264 150 K C -1.460 175.128 176.600 -0.019 0.000 0.937 150 K CA -0.981 55.464 56.287 0.264 0.000 0.833 150 K CB 3.168 35.724 32.500 0.094 0.000 1.378 150 K HN 0.676 nan 8.250 nan 0.000 0.432 151 E N 1.686 121.507 120.200 -0.631 0.000 2.277 151 E HA 0.114 4.464 4.350 0.000 0.000 0.274 151 E C -1.007 175.375 176.600 -0.363 0.000 1.022 151 E CA -0.440 55.412 56.400 -0.913 0.000 0.853 151 E CB 0.857 29.488 29.700 -1.781 0.000 1.086 151 E HN 0.363 nan 8.360 nan 0.000 0.397 152 D N 3.302 123.588 120.400 -0.189 0.000 2.432 152 D HA 0.214 4.854 4.640 0.000 0.000 0.265 152 D C -0.673 175.572 176.300 -0.092 0.000 1.160 152 D CA -0.253 53.729 54.000 -0.029 0.000 0.911 152 D CB 1.197 42.141 40.800 0.240 0.000 1.052 152 D HN 0.631 nan 8.370 nan 0.000 0.508 153 A N 0.918 123.664 122.820 -0.123 0.000 2.602 153 A HA 0.218 4.538 4.320 0.000 0.000 0.256 153 A C 1.623 179.153 177.584 -0.090 0.000 0.956 153 A CA 1.274 53.250 52.037 -0.101 0.000 0.878 153 A CB -0.258 18.700 19.000 -0.070 0.000 0.834 153 A HN 0.935 nan 8.150 nan 0.000 0.473 154 G N 2.336 111.088 108.800 -0.080 0.000 2.189 154 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 154 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 154 G C 0.869 175.687 174.900 -0.137 0.000 0.975 154 G CA 1.079 46.130 45.100 -0.081 0.000 0.644 154 G HN 0.992 nan 8.290 nan 0.000 0.537 155 R N -1.051 119.336 120.500 -0.188 0.000 2.561 155 R HA 0.487 4.827 4.340 0.000 0.000 0.213 155 R C 1.195 177.365 176.300 -0.217 0.000 0.885 155 R CA 0.772 56.640 56.100 -0.387 0.000 1.002 155 R CB 1.060 30.877 30.300 -0.806 0.000 1.432 155 R HN 1.396 nan 8.270 nan 0.000 0.651 156 G N 0.261 109.073 108.800 0.020 0.000 2.315 156 G HA2 -0.066 3.894 3.960 0.000 0.000 0.296 156 G HA3 -0.066 3.894 3.960 0.000 0.000 0.296 156 G C -1.962 173.116 174.900 0.296 0.000 1.289 156 G CA -0.963 44.299 45.100 0.269 0.000 0.996 156 G HN 0.049 nan 8.290 nan 0.000 0.487 157 W N 0.417 121.896 121.300 0.299 0.000 2.570 157 W HA 0.863 5.523 4.660 -0.000 0.000 0.337 157 W C 0.716 177.383 176.519 0.248 0.000 1.067 157 W CA -0.595 56.909 57.345 0.264 0.000 1.229 157 W CB 1.559 31.145 29.460 0.211 0.000 1.355 157 W HN 0.558 nan 8.180 nan 0.000 0.555 158 R N 1.417 122.144 120.500 0.377 0.000 2.725 158 R HA 0.323 4.663 4.340 0.000 0.000 0.277 158 R C -0.599 175.666 176.300 -0.059 0.000 0.987 158 R CA -1.376 54.783 56.100 0.098 0.000 0.901 158 R CB 2.621 32.764 30.300 -0.262 0.000 1.207 158 R HN 0.413 nan 8.270 nan 0.000 0.463 159 K N 1.921 122.053 120.400 -0.446 0.000 2.382 159 K HA 0.215 4.535 4.320 0.000 0.000 0.275 159 K C -0.349 175.972 176.600 -0.465 0.000 1.009 159 K CA -0.320 55.339 56.287 -1.046 0.000 0.970 159 K CB 0.722 32.684 32.500 -0.895 0.000 0.934 159 K HN 0.410 nan 8.250 nan 0.000 0.479 160 V N 1.808 121.491 119.914 -0.385 0.000 2.715 160 V HA 0.744 4.864 4.120 0.000 0.000 0.310 160 V C -0.357 175.640 176.094 -0.162 0.000 1.054 160 V CA -0.855 61.328 62.300 -0.196 0.000 0.928 160 V CB 1.299 33.057 31.823 -0.108 0.000 1.007 160 V HN 0.624 nan 8.190 nan 0.000 0.437 161 V N -0.145 119.698 119.914 -0.119 0.000 3.102 161 V HA 0.806 4.926 4.120 0.000 0.000 0.312 161 V C -2.960 173.074 176.094 -0.101 0.000 1.135 161 V CA -2.881 59.364 62.300 -0.092 0.000 1.022 161 V CB 1.728 33.504 31.823 -0.078 0.000 1.056 161 V HN 0.753 nan 8.190 nan 0.000 0.436 162 P HA 0.248 nan 4.420 nan 0.000 0.268 162 P C -0.447 176.691 177.300 -0.271 0.000 1.204 162 P CA 0.372 63.329 63.100 -0.238 0.000 0.768 162 P CB 0.853 32.356 31.700 -0.328 0.000 0.842 163 S N 3.444 118.971 115.700 -0.288 0.000 2.158 163 S HA 0.366 4.836 4.470 0.000 0.000 0.160 163 S C -2.479 171.957 174.600 -0.274 0.000 1.693 163 S CA -1.634 56.433 58.200 -0.221 0.000 1.251 163 S CB -0.112 63.012 63.200 -0.127 0.000 1.153 163 S HN 0.238 nan 8.310 nan 0.000 0.439 164 P HA 0.300 nan 4.420 nan 0.000 0.274 164 P C -0.801 176.387 177.300 -0.187 0.000 1.246 164 P CA -0.571 62.337 63.100 -0.320 0.000 0.795 164 P CB 0.627 32.090 31.700 -0.394 0.000 1.006 165 K N 1.815 122.113 120.400 -0.169 0.000 2.249 165 K HA 0.298 4.618 4.320 0.000 0.000 0.280 165 K C -1.955 174.612 176.600 -0.055 0.000 1.033 165 K CA -1.813 54.380 56.287 -0.157 0.000 0.946 165 K CB -0.127 32.253 32.500 -0.200 0.000 1.005 165 K HN 0.429 nan 8.250 nan 0.000 0.469 166 P HA 0.170 nan 4.420 nan 0.000 0.280 166 P C 0.414 177.732 177.300 0.030 0.000 1.244 166 P CA -0.164 62.951 63.100 0.025 0.000 0.784 166 P CB 0.569 32.298 31.700 0.048 0.000 0.913 167 I N -1.407 119.183 120.570 0.033 0.000 4.187 167 I HA 0.448 4.618 4.170 0.000 0.000 0.326 167 I C -0.229 175.912 176.117 0.041 0.000 1.302 167 I CA 0.207 61.528 61.300 0.035 0.000 1.196 167 I CB 0.502 38.520 38.000 0.030 0.000 1.095 167 I HN 0.119 nan 8.210 nan 0.000 0.411 168 D N 0.683 121.110 120.400 0.045 0.000 2.685 168 D HA 0.495 5.135 4.640 0.000 0.000 0.236 168 D C -1.511 174.823 176.300 0.056 0.000 1.233 168 D CA -0.364 53.666 54.000 0.050 0.000 0.760 168 D CB 2.398 43.230 40.800 0.054 0.000 1.410 168 D HN 0.139 nan 8.370 nan 0.000 0.439 169 I N 3.406 124.009 120.570 0.055 0.000 2.382 169 I HA 0.179 4.349 4.170 0.000 0.000 0.285 169 I C 1.462 177.625 176.117 0.076 0.000 1.007 169 I CA -0.707 60.628 61.300 0.058 0.000 1.142 169 I CB 1.711 39.729 38.000 0.030 0.000 1.289 169 I HN 0.549 nan 8.210 nan 0.000 0.453 170 H N 4.934 124.006 119.070 0.003 0.000 2.319 170 H HA -0.150 4.406 4.556 0.000 0.000 0.299 170 H C 0.781 176.110 175.328 0.002 0.000 1.092 170 H CA 1.907 57.956 56.048 0.003 0.000 1.302 170 H CB 0.651 30.414 29.762 0.001 0.000 1.373 170 H HN 0.601 nan 8.280 nan 0.000 0.497 171 E N 0.171 120.345 120.200 -0.045 0.000 2.445 171 E HA 0.117 4.467 4.350 0.000 0.000 0.189 171 E C 1.731 178.290 176.600 -0.068 0.000 1.069 171 E CA 0.418 56.762 56.400 -0.094 0.000 0.871 171 E CB 0.133 29.824 29.700 -0.014 0.000 0.991 171 E HN 0.445 nan 8.360 nan 0.000 0.481 172 A N 0.886 123.674 122.820 -0.054 0.000 1.927 172 A HA -0.330 3.990 4.320 0.000 0.000 0.220 172 A C 2.125 179.688 177.584 -0.035 0.000 1.185 172 A CA 1.843 53.861 52.037 -0.031 0.000 0.639 172 A CB -0.306 18.685 19.000 -0.015 0.000 0.820 172 A HN 0.329 nan 8.150 nan 0.000 0.451 173 E N -1.258 118.908 120.200 -0.056 0.000 2.106 173 E HA -0.125 4.225 4.350 0.000 0.000 0.192 173 E C 1.992 178.569 176.600 -0.038 0.000 0.984 173 E CA 1.439 57.813 56.400 -0.045 0.000 0.806 173 E CB -0.055 29.611 29.700 -0.056 0.000 0.750 173 E HN 0.622 nan 8.360 nan 0.000 0.458 174 T N 1.098 115.623 114.554 -0.048 0.000 2.777 174 T HA -0.090 4.260 4.350 0.000 0.000 0.266 174 T C 1.881 176.569 174.700 -0.020 0.000 1.040 174 T CA 0.916 62.996 62.100 -0.033 0.000 1.141 174 T CB -0.105 68.741 68.868 -0.037 0.000 0.868 174 T HN 0.164 nan 8.240 nan 0.000 0.444 175 I N 1.492 122.050 120.570 -0.020 0.000 2.226 175 I HA -0.183 3.987 4.170 0.000 0.000 0.245 175 I C 2.638 178.751 176.117 -0.007 0.000 1.100 175 I CA 0.914 62.208 61.300 -0.011 0.000 1.374 175 I CB -0.392 37.601 38.000 -0.011 0.000 1.057 175 I HN 0.203 nan 8.210 nan 0.000 0.413 176 N N 0.501 119.196 118.700 -0.008 0.000 2.120 176 N HA -0.141 4.599 4.740 0.000 0.000 0.188 176 N C 1.840 177.348 175.510 -0.002 0.000 1.024 176 N CA 1.771 54.819 53.050 -0.003 0.000 0.852 176 N CB -0.157 38.328 38.487 -0.003 0.000 1.003 176 N HN 0.294 nan 8.380 nan 0.000 0.424 177 T N 1.813 116.363 114.554 -0.007 0.000 2.788 177 T HA -0.016 4.334 4.350 0.000 0.000 0.268 177 T C 2.109 176.808 174.700 -0.002 0.000 1.044 177 T CA 0.595 62.692 62.100 -0.005 0.000 1.139 177 T CB -0.083 68.779 68.868 -0.009 0.000 0.867 177 T HN 0.167 nan 8.240 nan 0.000 0.454 178 L N 0.201 121.423 121.223 -0.002 0.000 2.056 178 L HA -0.015 4.325 4.340 0.000 0.000 0.207 178 L C 2.408 179.281 176.870 0.004 0.000 1.078 178 L CA 1.139 55.980 54.840 0.002 0.000 0.749 178 L CB -0.541 41.519 42.059 0.002 0.000 0.901 178 L HN 0.269 nan 8.230 nan 0.000 0.433 179 I N -0.130 120.443 120.570 0.004 0.000 2.226 179 I HA -0.299 3.871 4.170 0.000 0.000 0.245 179 I C 2.350 178.471 176.117 0.008 0.000 1.100 179 I CA 1.421 62.725 61.300 0.007 0.000 1.374 179 I CB -0.259 37.746 38.000 0.008 0.000 1.057 179 I HN 0.203 nan 8.210 nan 0.000 0.413 180 K N 0.430 120.833 120.400 0.006 0.000 2.362 180 K HA -0.054 4.266 4.320 0.000 0.000 0.200 180 K C 1.048 177.650 176.600 0.005 0.000 1.046 180 K CA 0.701 56.991 56.287 0.006 0.000 0.952 180 K CB -0.120 32.382 32.500 0.004 0.000 0.753 180 K HN 0.351 nan 8.250 nan 0.000 0.466 181 N N 1.354 120.057 118.700 0.004 0.000 2.251 181 N HA -0.054 4.686 4.740 0.000 0.000 0.217 181 N C -0.666 174.847 175.510 0.005 0.000 1.124 181 N CA 0.295 53.347 53.050 0.004 0.000 0.843 181 N CB 0.598 39.087 38.487 0.003 0.000 1.024 181 N HN 0.088 nan 8.380 nan 0.000 0.501 182 D N 0.605 121.009 120.400 0.006 0.000 2.870 182 D HA -0.175 4.465 4.640 0.000 0.000 0.228 182 D C -0.710 175.595 176.300 0.008 0.000 1.147 182 D CA 0.563 54.567 54.000 0.007 0.000 0.757 182 D CB -1.412 39.391 40.800 0.005 0.000 1.091 182 D HN 0.358 nan 8.370 nan 0.000 0.429 183 I N 0.808 121.383 120.570 0.009 0.000 2.359 183 I HA 0.302 4.472 4.170 0.000 0.000 0.294 183 I C 1.006 177.131 176.117 0.013 0.000 0.987 183 I CA -0.995 60.312 61.300 0.011 0.000 1.225 183 I CB 1.264 39.270 38.000 0.010 0.000 1.366 183 I HN -0.024 nan 8.210 nan 0.000 0.466 184 I N 5.815 126.395 120.570 0.015 0.000 2.505 184 I HA 0.054 4.224 4.170 0.000 0.000 0.287 184 I C 0.656 176.785 176.117 0.020 0.000 1.104 184 I CA 0.102 61.413 61.300 0.018 0.000 1.387 184 I CB 0.333 38.345 38.000 0.021 0.000 1.404 184 I HN 0.604 nan 8.210 nan 0.000 0.528 185 T N 4.804 119.368 114.554 0.017 0.000 2.902 185 T HA 0.720 5.070 4.350 0.000 0.000 0.283 185 T C -0.387 174.327 174.700 0.023 0.000 1.009 185 T CA -0.714 61.396 62.100 0.017 0.000 1.051 185 T CB 1.731 70.604 68.868 0.009 0.000 0.999 185 T HN 0.321 nan 8.240 nan 0.000 0.474 186 I N 2.903 123.491 120.570 0.031 0.000 2.418 186 I HA 0.532 4.702 4.170 0.000 0.000 0.287 186 I C 0.119 176.252 176.117 0.028 0.000 1.008 186 I CA -0.464 60.866 61.300 0.050 0.000 1.104 186 I CB 1.837 39.889 38.000 0.086 0.000 1.264 186 I HN 1.037 nan 8.210 nan 0.000 0.438 187 S N 2.574 118.270 115.700 -0.006 0.000 2.688 187 S HA 0.409 4.879 4.470 0.000 0.000 0.275 187 S C -0.024 174.517 174.600 -0.098 0.000 1.175 187 S CA -0.712 57.466 58.200 -0.036 0.000 0.818 187 S CB 1.711 64.897 63.200 -0.023 0.000 1.157 187 S HN 0.758 nan 8.310 nan 0.000 0.482 188 C N 0.581 119.826 119.300 -0.092 0.000 4.268 188 C HA 0.003 4.463 4.460 0.000 0.000 0.299 188 C C 1.207 176.053 174.990 -0.241 0.000 1.429 188 C CA 0.322 59.270 59.018 -0.118 0.000 2.018 188 C CB -2.609 25.076 27.740 -0.093 0.000 1.277 188 C HN 1.359 nan 8.230 nan 0.000 0.767 189 G N -0.361 108.256 108.800 -0.305 0.000 2.340 189 G HA2 0.483 4.443 3.960 0.000 0.000 0.245 189 G HA3 0.483 4.443 3.960 0.000 0.000 0.245 189 G C 1.086 175.777 174.900 -0.349 0.000 1.294 189 G CA 0.588 45.310 45.100 -0.630 0.000 0.896 189 G HN 2.193 nan 8.290 nan 0.000 0.522 190 G N 0.608 109.193 108.800 -0.359 0.000 2.203 190 G HA2 0.145 4.105 3.960 0.000 0.000 0.263 190 G HA3 0.145 4.105 3.960 0.000 0.000 0.263 190 G C 1.459 176.311 174.900 -0.080 0.000 1.012 190 G CA 1.100 46.149 45.100 -0.086 0.000 0.749 190 G HN 2.580 nan 8.290 nan 0.000 0.512 191 G N -2.118 106.611 108.800 -0.118 0.000 2.217 191 G HA2 0.442 4.402 3.960 0.000 0.000 0.246 191 G HA3 0.442 4.402 3.960 0.000 0.000 0.246 191 G C 1.542 176.411 174.900 -0.053 0.000 0.990 191 G CA 0.768 45.830 45.100 -0.064 0.000 0.627 191 G HN 2.977 nan 8.290 nan 0.000 0.522 192 G N -0.882 107.878 108.800 -0.067 0.000 2.697 192 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 192 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 192 G C -0.277 174.612 174.900 -0.019 0.000 1.179 192 G CA -0.289 44.787 45.100 -0.040 0.000 0.765 192 G HN 1.224 nan 8.290 nan 0.000 0.649 193 I N 2.748 123.312 120.570 -0.011 0.000 2.494 193 I HA 0.188 4.358 4.170 0.000 0.000 0.289 193 I C -1.758 174.363 176.117 0.008 0.000 1.106 193 I CA -1.459 59.840 61.300 -0.003 0.000 1.369 193 I CB 0.962 38.959 38.000 -0.005 0.000 1.410 193 I HN 0.159 nan 8.210 nan 0.000 0.523 194 P HA 0.080 nan 4.420 nan 0.000 0.271 194 P C -0.712 176.610 177.300 0.036 0.000 1.233 194 P CA 0.021 63.148 63.100 0.045 0.000 0.764 194 P CB 0.639 32.386 31.700 0.079 0.000 0.825 195 V N 2.085 122.015 119.914 0.027 0.000 3.078 195 V HA 0.877 4.997 4.120 0.000 0.000 0.311 195 V C -0.434 175.661 176.094 0.002 0.000 1.138 195 V CA -1.234 61.065 62.300 -0.003 0.000 1.007 195 V CB 2.221 34.021 31.823 -0.039 0.000 1.045 195 V HN 0.378 nan 8.190 nan 0.000 0.432 196 V N -0.946 118.955 119.914 -0.022 0.000 3.078 196 V HA 1.090 5.210 4.120 0.000 0.000 0.311 196 V C 0.364 176.437 176.094 -0.035 0.000 1.138 196 V CA -0.000 62.286 62.300 -0.023 0.000 1.007 196 V CB 0.929 32.725 31.823 -0.045 0.000 1.045 196 V HN 2.927 nan 8.190 nan 0.000 0.432 197 G N 2.079 110.863 108.800 -0.026 0.000 2.860 197 G HA2 -0.134 3.826 3.960 0.000 0.000 0.553 197 G HA3 -0.134 3.826 3.960 0.000 0.000 0.553 197 G C 0.130 175.015 174.900 -0.026 0.000 1.439 197 G CA 0.390 45.474 45.100 -0.026 0.000 0.879 197 G HN 1.087 nan 8.290 nan 0.000 0.545 198 Q N -0.143 119.645 119.800 -0.020 0.000 2.291 198 Q HA -0.035 4.305 4.340 0.000 0.000 0.205 198 Q C 2.214 178.193 176.000 -0.034 0.000 0.970 198 Q CA 1.611 57.404 55.803 -0.016 0.000 0.876 198 Q CB -0.008 28.727 28.738 -0.005 0.000 0.935 198 Q HN 0.727 nan 8.270 nan 0.000 0.455 199 E N 0.362 120.537 120.200 -0.041 0.000 2.481 199 E HA 0.046 4.396 4.350 0.000 0.000 0.195 199 E C 0.447 177.001 176.600 -0.076 0.000 1.047 199 E CA -0.162 56.208 56.400 -0.050 0.000 0.867 199 E CB 0.198 29.874 29.700 -0.040 0.000 0.858 199 E HN 0.306 nan 8.360 nan 0.000 0.513 200 L N 1.262 122.434 121.223 -0.085 0.000 3.632 200 L HA -0.235 4.105 4.340 0.000 0.000 0.510 200 L C 0.409 177.231 176.870 -0.079 0.000 1.299 200 L CA 0.295 55.071 54.840 -0.107 0.000 0.829 200 L CB -1.450 40.490 42.059 -0.199 0.000 1.559 200 L HN 0.054 nan 8.230 nan 0.000 0.857 201 K N 1.262 121.626 120.400 -0.060 0.000 2.339 201 K HA 0.406 4.726 4.320 0.000 0.000 0.286 201 K C 0.933 177.506 176.600 -0.044 0.000 1.050 201 K CA 0.363 56.619 56.287 -0.052 0.000 0.956 201 K CB 0.905 33.373 32.500 -0.053 0.000 0.990 201 K HN 0.267 nan 8.250 nan 0.000 0.475 202 G N 2.345 111.123 108.800 -0.036 0.000 2.441 202 G HA2 0.353 4.313 3.960 0.000 0.000 0.243 202 G HA3 0.353 4.313 3.960 0.000 0.000 0.243 202 G C -0.506 174.383 174.900 -0.019 0.000 1.281 202 G CA -0.446 44.642 45.100 -0.021 0.000 0.854 202 G HN 0.538 nan 8.290 nan 0.000 0.560 203 V N -0.506 119.413 119.914 0.009 0.000 2.962 203 V HA 0.617 4.737 4.120 0.000 0.000 0.313 203 V C -0.333 175.810 176.094 0.082 0.000 1.099 203 V CA -1.380 60.932 62.300 0.020 0.000 0.971 203 V CB 2.209 34.032 31.823 0.000 0.000 1.028 203 V HN 0.730 nan 8.190 nan 0.000 0.430 204 E N 2.209 122.467 120.200 0.096 0.000 2.070 204 E HA 0.665 5.015 4.350 0.000 0.000 0.282 204 E C -0.014 176.681 176.600 0.158 0.000 1.104 204 E CA 0.149 56.609 56.400 0.099 0.000 0.876 204 E CB 1.248 30.986 29.700 0.064 0.000 1.055 204 E HN 1.140 nan 8.360 nan 0.000 0.401 205 A N 2.339 125.217 122.820 0.097 0.000 2.540 205 A HA 0.566 4.886 4.320 0.000 0.000 0.291 205 A C -1.516 176.065 177.584 -0.006 0.000 1.083 205 A CA -0.632 51.425 52.037 0.034 0.000 0.650 205 A CB 1.546 20.559 19.000 0.023 0.000 1.292 205 A HN 0.248 nan 8.150 nan 0.000 0.435 206 V N 1.368 121.255 119.914 -0.046 0.000 2.488 206 V HA 0.360 4.480 4.120 0.000 0.000 0.293 206 V C -0.464 175.601 176.094 -0.049 0.000 1.027 206 V CA -0.124 62.154 62.300 -0.037 0.000 0.862 206 V CB 1.254 33.054 31.823 -0.037 0.000 1.008 206 V HN 0.710 nan 8.190 nan 0.000 0.428 207 I N 3.117 123.667 120.570 -0.033 0.000 2.638 207 I HA 0.205 4.375 4.170 0.000 0.000 0.286 207 I C 0.551 176.671 176.117 0.004 0.000 1.088 207 I CA -0.054 61.232 61.300 -0.023 0.000 1.397 207 I CB 0.655 38.650 38.000 -0.008 0.000 1.414 207 I HN 0.555 nan 8.210 nan 0.000 0.566 208 D N 5.282 125.711 120.400 0.048 0.000 2.371 208 D HA -0.020 4.620 4.640 0.000 0.000 0.256 208 D C 1.094 177.437 176.300 0.072 0.000 1.193 208 D CA -0.155 53.901 54.000 0.094 0.000 0.881 208 D CB 1.022 41.968 40.800 0.245 0.000 1.143 208 D HN 0.556 nan 8.370 nan 0.000 0.473 209 K N 3.028 123.434 120.400 0.010 0.000 2.160 209 K HA -0.195 4.125 4.320 0.000 0.000 0.206 209 K C 0.740 177.304 176.600 -0.060 0.000 1.047 209 K CA 1.132 57.399 56.287 -0.032 0.000 0.930 209 K CB 0.113 32.588 32.500 -0.042 0.000 0.720 209 K HN 0.255 nan 8.250 nan 0.000 0.450 210 D N 0.331 120.675 120.400 -0.093 0.000 2.144 210 D HA -0.082 4.558 4.640 0.000 0.000 0.200 210 D C 1.634 177.749 176.300 -0.309 0.000 0.978 210 D CA 1.002 54.862 54.000 -0.233 0.000 0.833 210 D CB -0.153 40.447 40.800 -0.333 0.000 0.961 210 D HN 0.236 nan 8.370 nan 0.000 0.470 211 F N 1.117 121.038 119.950 -0.048 0.000 2.416 211 F HA 0.136 4.663 4.527 0.000 0.000 0.296 211 F C 2.392 178.169 175.800 -0.038 0.000 1.099 211 F CA 0.335 58.314 58.000 -0.036 0.000 1.427 211 F CB -0.351 38.631 39.000 -0.030 0.000 1.079 211 F HN -0.114 nan 8.300 nan 0.000 0.536 212 A N -0.713 122.168 122.820 0.101 0.000 1.898 212 A HA -0.129 4.191 4.320 0.000 0.000 0.216 212 A C 2.373 179.949 177.584 -0.012 0.000 1.181 212 A CA 1.961 54.021 52.037 0.038 0.000 0.620 212 A CB -0.990 18.011 19.000 0.001 0.000 0.819 212 A HN 0.262 nan 8.150 nan 0.000 0.442 213 S N -0.486 115.177 115.700 -0.061 0.000 2.383 213 S HA -0.134 4.336 4.470 0.000 0.000 0.227 213 S C 1.988 176.504 174.600 -0.140 0.000 1.026 213 S CA 1.146 59.280 58.200 -0.110 0.000 0.981 213 S CB -0.242 62.871 63.200 -0.144 0.000 0.818 213 S HN 0.641 nan 8.310 nan 0.000 0.472 214 E N 1.768 121.893 120.200 -0.126 0.000 2.077 214 E HA -0.181 4.169 4.350 0.000 0.000 0.193 214 E C 1.991 178.601 176.600 0.017 0.000 0.989 214 E CA 1.214 57.551 56.400 -0.104 0.000 0.800 214 E CB -0.142 29.535 29.700 -0.038 0.000 0.746 214 E HN 0.218 nan 8.360 nan 0.000 0.452 215 K N 0.675 121.106 120.400 0.052 0.000 2.057 215 K HA -0.105 4.215 4.320 0.000 0.000 0.206 215 K C 2.264 178.891 176.600 0.044 0.000 1.050 215 K CA 0.851 57.181 56.287 0.072 0.000 0.935 215 K CB -0.712 31.831 32.500 0.072 0.000 0.715 215 K HN 0.166 nan 8.250 nan 0.000 0.439 216 L N 0.325 121.550 121.223 0.003 0.000 2.046 216 L HA 0.018 4.358 4.340 0.000 0.000 0.208 216 L C 2.047 178.912 176.870 -0.009 0.000 1.077 216 L CA 2.086 56.920 54.840 -0.010 0.000 0.747 216 L CB -0.927 41.110 42.059 -0.037 0.000 0.896 216 L HN 0.206 nan 8.230 nan 0.000 0.432 217 A N -0.744 122.043 122.820 -0.056 0.000 1.933 217 A HA -0.221 4.099 4.320 0.000 0.000 0.218 217 A C 2.141 179.830 177.584 0.175 0.000 1.175 217 A CA 1.857 53.854 52.037 -0.067 0.000 0.628 217 A CB -0.575 18.129 19.000 -0.494 0.000 0.814 217 A HN 0.636 nan 8.150 nan 0.000 0.444 218 E N -0.170 120.158 120.200 0.213 0.000 2.047 218 E HA -0.099 4.251 4.350 0.000 0.000 0.191 218 E C 1.904 178.573 176.600 0.115 0.000 0.987 218 E CA 1.067 57.594 56.400 0.213 0.000 0.799 218 E CB -0.293 29.507 29.700 0.167 0.000 0.752 218 E HN 0.609 nan 8.360 nan 0.000 0.449 219 L N 0.906 122.176 121.223 0.078 0.000 2.201 219 L HA -0.099 4.241 4.340 0.000 0.000 0.212 219 L C 2.250 179.143 176.870 0.039 0.000 1.105 219 L CA 0.648 55.517 54.840 0.048 0.000 0.775 219 L CB -0.161 41.918 42.059 0.033 0.000 0.913 219 L HN 0.147 nan 8.230 nan 0.000 0.440 220 V N -4.936 115.004 119.914 0.043 0.000 3.542 220 V HA 0.185 4.305 4.120 0.000 0.000 0.296 220 V C 0.412 176.536 176.094 0.050 0.000 1.364 220 V CA -0.004 62.316 62.300 0.033 0.000 1.118 220 V CB -0.216 31.618 31.823 0.018 0.000 0.972 220 V HN 0.426 nan 8.190 nan 0.000 0.430 221 D N 0.989 121.435 120.400 0.077 0.000 2.697 221 D HA -0.167 4.473 4.640 0.000 0.000 0.238 221 D C 0.446 176.813 176.300 0.112 0.000 1.152 221 D CA 0.894 54.949 54.000 0.092 0.000 0.666 221 D CB -1.016 39.815 40.800 0.053 0.000 1.037 221 D HN 1.129 nan 8.370 nan 0.000 0.423 222 A N 0.423 123.337 122.820 0.156 0.000 2.346 222 A HA 0.303 4.623 4.320 0.000 0.000 0.252 222 A C 1.317 179.051 177.584 0.249 0.000 1.089 222 A CA 0.338 52.460 52.037 0.142 0.000 0.797 222 A CB 0.477 19.505 19.000 0.046 0.000 1.047 222 A HN 0.326 nan 8.150 nan 0.000 0.494 223 D N -0.192 120.309 120.400 0.168 0.000 2.277 223 D HA 0.291 4.931 4.640 0.000 0.000 0.209 223 D C 0.526 176.974 176.300 0.247 0.000 0.970 223 D CA 1.596 55.696 54.000 0.167 0.000 0.874 223 D CB 0.262 41.111 40.800 0.082 0.000 0.982 223 D HN 0.656 nan 8.370 nan 0.000 0.504 224 A N 0.637 123.552 122.820 0.158 0.000 2.486 224 A HA 0.534 4.854 4.320 0.000 0.000 0.300 224 A C -1.607 175.874 177.584 -0.172 0.000 1.048 224 A CA -0.610 51.489 52.037 0.103 0.000 0.696 224 A CB 1.782 20.785 19.000 0.004 0.000 1.278 224 A HN 0.072 nan 8.150 nan 0.000 0.405 225 L N 2.851 123.881 121.223 -0.321 0.000 2.287 225 L HA 0.691 5.031 4.340 0.000 0.000 0.287 225 L C -1.085 175.641 176.870 -0.239 0.000 1.022 225 L CA -0.252 54.290 54.840 -0.496 0.000 0.814 225 L CB 1.500 43.059 42.059 -0.834 0.000 1.217 225 L HN 0.396 nan 8.230 nan 0.000 0.420 226 V N 7.183 126.978 119.914 -0.198 0.000 2.328 226 V HA 0.430 4.550 4.120 0.000 0.000 0.278 226 V C 0.267 176.278 176.094 -0.139 0.000 1.021 226 V CA -0.329 61.887 62.300 -0.140 0.000 0.838 226 V CB 1.015 32.771 31.823 -0.111 0.000 0.999 226 V HN 0.620 nan 8.190 nan 0.000 0.447 227 I N 5.954 126.443 120.570 -0.134 0.000 2.377 227 I HA 0.455 4.625 4.170 0.000 0.000 0.293 227 I C -0.326 175.725 176.117 -0.109 0.000 0.987 227 I CA -0.421 60.798 61.300 -0.134 0.000 1.185 227 I CB 1.644 39.549 38.000 -0.159 0.000 1.341 227 I HN 0.364 nan 8.210 nan 0.000 0.455 228 L N 5.516 126.683 121.223 -0.093 0.000 2.334 228 L HA 0.679 5.019 4.340 0.000 0.000 0.275 228 L C 0.222 177.046 176.870 -0.076 0.000 1.036 228 L CA -0.386 54.406 54.840 -0.081 0.000 0.807 228 L CB 1.857 43.879 42.059 -0.061 0.000 1.231 228 L HN 0.676 nan 8.230 nan 0.000 0.438 229 T N -2.574 111.932 114.554 -0.079 0.000 2.812 229 T HA 0.390 4.740 4.350 0.000 0.000 0.294 229 T C 0.635 175.289 174.700 -0.076 0.000 1.159 229 T CA -0.122 61.935 62.100 -0.072 0.000 1.008 229 T CB 1.515 70.339 68.868 -0.075 0.000 1.289 229 T HN 0.581 nan 8.240 nan 0.000 0.514 230 G N -0.307 108.451 108.800 -0.071 0.000 2.813 230 G HA2 0.412 4.372 3.960 0.000 0.000 0.209 230 G HA3 0.412 4.372 3.960 0.000 0.000 0.209 230 G C 0.519 175.365 174.900 -0.090 0.000 1.150 230 G CA 0.648 45.705 45.100 -0.073 0.000 0.785 230 G HN 1.215 nan 8.290 nan 0.000 0.535 231 V N -4.236 115.618 119.914 -0.100 0.000 3.155 231 V HA 0.524 4.644 4.120 0.000 0.000 0.313 231 V C 0.572 176.568 176.094 -0.163 0.000 1.162 231 V CA -0.756 61.479 62.300 -0.109 0.000 1.048 231 V CB 1.535 33.311 31.823 -0.079 0.000 1.092 231 V HN -0.086 nan 8.190 nan 0.000 0.447 232 D N -0.471 119.801 120.400 -0.213 0.000 2.097 232 D HA 0.013 4.653 4.640 0.000 0.000 0.195 232 D C -0.054 175.849 176.300 -0.660 0.000 0.989 232 D CA 2.383 56.092 54.000 -0.484 0.000 0.827 232 D CB -0.119 40.314 40.800 -0.613 0.000 0.966 232 D HN 0.672 nan 8.370 nan 0.000 0.456 233 Y N -1.228 119.048 120.300 -0.040 0.000 2.609 233 Y HA 0.382 4.932 4.550 0.000 0.000 0.342 233 Y C 0.034 175.912 175.900 -0.037 0.000 1.058 233 Y CA -1.223 56.856 58.100 -0.036 0.000 1.055 233 Y CB 1.290 39.736 38.460 -0.023 0.000 1.292 233 Y HN -0.428 nan 8.280 nan 0.000 0.476 234 V N 1.671 121.673 119.914 0.146 0.000 2.585 234 V HA 0.073 4.193 4.120 0.000 0.000 0.296 234 V C -0.088 176.058 176.094 0.087 0.000 1.035 234 V CA -0.255 62.087 62.300 0.071 0.000 1.084 234 V CB 0.562 32.402 31.823 0.028 0.000 0.953 234 V HN 0.860 nan 8.190 nan 0.000 0.483 235 C N 7.949 127.293 119.300 0.075 0.000 2.369 235 C HA 0.725 5.185 4.460 0.000 0.000 0.322 235 C C -0.125 174.888 174.990 0.039 0.000 1.258 235 C CA -0.913 58.140 59.018 0.058 0.000 1.487 235 C CB -0.363 27.436 27.740 0.100 0.000 2.165 235 C HN 0.860 nan 8.230 nan 0.000 0.483 236 I N 3.915 124.440 120.570 -0.075 0.000 2.607 236 I HA 0.582 4.752 4.170 0.000 0.000 0.305 236 I C 0.080 176.167 176.117 -0.050 0.000 0.995 236 I CA -0.360 60.844 61.300 -0.159 0.000 1.148 236 I CB 1.066 38.689 38.000 -0.629 0.000 1.323 236 I HN 0.733 nan 8.210 nan 0.000 0.461 237 N N 1.901 120.623 118.700 0.037 0.000 2.735 237 N HA -0.302 4.438 4.740 0.000 0.000 0.248 237 N C -0.591 174.945 175.510 0.043 0.000 1.083 237 N CA 0.769 53.852 53.050 0.056 0.000 0.703 237 N CB -1.737 36.767 38.487 0.028 0.000 1.005 237 N HN 0.836 nan 8.380 nan 0.000 0.550 238 Y N 0.949 121.249 120.300 0.000 0.000 2.717 238 Y HA 0.246 4.796 4.550 0.000 0.000 0.330 238 Y C 1.629 177.530 175.900 0.003 0.000 1.217 238 Y CA 1.460 59.561 58.100 0.002 0.000 1.506 238 Y CB -0.032 38.434 38.460 0.009 0.000 1.268 238 Y HN 0.425 nan 8.280 nan 0.000 0.561 239 G N 3.930 112.160 108.800 -0.951 0.000 2.162 239 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 239 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 239 G C 0.151 174.872 174.900 -0.298 0.000 0.976 239 G CA 0.430 45.100 45.100 -0.716 0.000 0.655 239 G HN 0.628 nan 8.290 nan 0.000 0.533 240 K N -0.435 119.849 120.400 -0.194 0.000 2.258 240 K HA 0.496 4.816 4.320 0.000 0.000 0.236 240 K C -1.661 174.891 176.600 -0.079 0.000 1.008 240 K CA -1.954 54.273 56.287 -0.101 0.000 0.869 240 K CB 1.706 34.174 32.500 -0.053 0.000 1.171 240 K HN -0.168 nan 8.250 nan 0.000 0.447 241 P HA -0.172 nan 4.420 nan 0.000 0.219 241 P C -0.138 177.144 177.300 -0.030 0.000 1.146 241 P CA 1.335 64.411 63.100 -0.039 0.000 0.808 241 P CB 0.087 31.771 31.700 -0.027 0.000 0.779 242 D N -1.399 118.988 120.400 -0.023 0.000 2.615 242 D HA 0.015 4.655 4.640 0.000 0.000 0.236 242 D C 0.158 176.445 176.300 -0.023 0.000 1.233 242 D CA -0.422 53.570 54.000 -0.013 0.000 0.829 242 D CB -1.038 39.766 40.800 0.007 0.000 1.024 242 D HN 0.190 nan 8.370 nan 0.000 0.490 243 E N 1.448 121.626 120.200 -0.036 0.000 2.465 243 E HA -0.002 4.348 4.350 0.000 0.000 0.260 243 E C -0.423 176.157 176.600 -0.032 0.000 0.980 243 E CA 0.084 56.465 56.400 -0.033 0.000 0.927 243 E CB 0.553 30.224 29.700 -0.047 0.000 0.934 243 E HN 0.161 nan 8.360 nan 0.000 0.459 244 K N 3.888 124.260 120.400 -0.047 0.000 2.525 244 K HA 0.177 4.497 4.320 0.000 0.000 0.254 244 K C -1.306 175.247 176.600 -0.077 0.000 0.934 244 K CA -0.613 55.633 56.287 -0.067 0.000 0.802 244 K CB 1.513 33.961 32.500 -0.088 0.000 1.295 244 K HN 0.523 nan 8.250 nan 0.000 0.433 245 Q N 3.931 123.679 119.800 -0.087 0.000 2.278 245 Q HA 0.328 4.668 4.340 0.000 0.000 0.257 245 Q C -0.600 175.295 176.000 -0.176 0.000 0.928 245 Q CA -0.604 55.135 55.803 -0.107 0.000 0.932 245 Q CB 1.475 30.110 28.738 -0.172 0.000 1.221 245 Q HN 0.440 nan 8.270 nan 0.000 0.434 246 L N 2.640 123.803 121.223 -0.100 0.000 2.319 246 L HA 0.207 4.547 4.340 0.000 0.000 0.280 246 L C 1.236 178.065 176.870 -0.069 0.000 1.099 246 L CA -0.142 54.661 54.840 -0.062 0.000 0.828 246 L CB 0.584 42.642 42.059 -0.002 0.000 1.150 246 L HN 0.844 nan 8.230 nan 0.000 0.442 247 T N -0.178 114.319 114.554 -0.095 0.000 3.507 247 T HA 0.104 4.454 4.350 0.000 0.000 0.197 247 T C 0.516 175.245 174.700 0.049 0.000 0.847 247 T CA -0.305 61.757 62.100 -0.063 0.000 1.531 247 T CB -0.185 68.587 68.868 -0.159 0.000 1.834 247 T HN 0.480 nan 8.240 nan 0.000 0.433 248 N N 1.865 120.584 118.700 0.031 0.000 2.439 248 N HA 0.549 5.289 4.740 0.000 0.000 0.249 248 N C -0.792 174.750 175.510 0.052 0.000 1.003 248 N CA -0.683 52.394 53.050 0.046 0.000 0.942 248 N CB 1.885 40.392 38.487 0.034 0.000 1.115 248 N HN 0.617 nan 8.380 nan 0.000 0.505 249 V N -0.717 119.237 119.914 0.066 0.000 2.914 249 V HA 0.746 4.866 4.120 0.000 0.000 0.314 249 V C 0.366 176.497 176.094 0.062 0.000 1.084 249 V CA -0.929 61.421 62.300 0.083 0.000 0.963 249 V CB 1.527 33.435 31.823 0.142 0.000 1.025 249 V HN 0.620 nan 8.190 nan 0.000 0.432 250 T N -0.387 114.198 114.554 0.052 0.000 2.912 250 T HA 0.529 4.879 4.350 0.000 0.000 0.280 250 T C 1.017 175.743 174.700 0.044 0.000 0.989 250 T CA -0.003 62.117 62.100 0.034 0.000 0.995 250 T CB 1.544 70.422 68.868 0.016 0.000 1.077 250 T HN 0.614 nan 8.240 nan 0.000 0.531 251 V N 1.343 121.276 119.914 0.033 0.000 2.343 251 V HA -0.110 4.010 4.120 0.000 0.000 0.247 251 V C 3.112 179.232 176.094 0.043 0.000 1.051 251 V CA 2.336 64.660 62.300 0.041 0.000 1.036 251 V CB -1.614 30.225 31.823 0.026 0.000 0.654 251 V HN 1.073 nan 8.190 nan 0.000 0.451 252 A N -0.180 122.653 122.820 0.021 0.000 1.908 252 A HA -0.281 4.039 4.320 0.000 0.000 0.218 252 A C 2.153 179.730 177.584 -0.012 0.000 1.181 252 A CA 2.085 54.126 52.037 0.006 0.000 0.627 252 A CB -0.514 18.481 19.000 -0.008 0.000 0.818 252 A HN 0.649 nan 8.150 nan 0.000 0.445 253 E N -0.197 119.989 120.200 -0.023 0.000 2.110 253 E HA -0.141 4.209 4.350 0.000 0.000 0.193 253 E C 1.936 178.511 176.600 -0.040 0.000 0.988 253 E CA 1.109 57.447 56.400 -0.104 0.000 0.804 253 E CB -0.296 29.369 29.700 -0.058 0.000 0.745 253 E HN 0.638 nan 8.360 nan 0.000 0.458 254 L N 1.034 122.348 121.223 0.151 0.000 2.093 254 L HA -0.146 4.194 4.340 0.000 0.000 0.208 254 L C 2.392 179.445 176.870 0.306 0.000 1.085 254 L CA 0.778 55.822 54.840 0.340 0.000 0.755 254 L CB -0.302 41.890 42.059 0.223 0.000 0.904 254 L HN 0.075 nan 8.230 nan 0.000 0.435 255 E N 0.116 120.410 120.200 0.157 0.000 2.153 255 E HA -0.258 4.092 4.350 0.000 0.000 0.194 255 E C 1.925 178.587 176.600 0.103 0.000 0.988 255 E CA 1.054 57.532 56.400 0.130 0.000 0.811 255 E CB 0.022 29.765 29.700 0.072 0.000 0.746 255 E HN 0.526 nan 8.360 nan 0.000 0.466 256 E N -0.264 119.951 120.200 0.026 0.000 2.047 256 E HA -0.180 4.170 4.350 0.000 0.000 0.191 256 E C 1.783 178.396 176.600 0.022 0.000 0.987 256 E CA 0.741 57.115 56.400 -0.043 0.000 0.799 256 E CB -0.060 29.532 29.700 -0.180 0.000 0.752 256 E HN 0.180 nan 8.360 nan 0.000 0.449 257 Y N 1.165 121.533 120.300 0.113 0.000 2.181 257 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 257 Y C 2.393 178.316 175.900 0.038 0.000 1.146 257 Y CA 1.563 59.714 58.100 0.085 0.000 1.164 257 Y CB -0.502 37.951 38.460 -0.012 0.000 0.982 257 Y HN 0.022 nan 8.280 nan 0.000 0.515 258 K N 0.118 120.708 120.400 0.316 0.000 2.063 258 K HA -0.307 4.013 4.320 0.000 0.000 0.208 258 K C 2.196 178.871 176.600 0.124 0.000 1.048 258 K CA 1.857 58.300 56.287 0.260 0.000 0.928 258 K CB -0.141 32.564 32.500 0.342 0.000 0.713 258 K HN 0.183 nan 8.250 nan 0.000 0.442 259 Q N 0.418 120.281 119.800 0.104 0.000 2.170 259 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 259 Q C 1.387 177.396 176.000 0.015 0.000 0.976 259 Q CA 1.714 57.548 55.803 0.052 0.000 0.858 259 Q CB -0.216 28.546 28.738 0.040 0.000 0.907 259 Q HN 0.412 nan 8.270 nan 0.000 0.433 260 A N -1.102 121.731 122.820 0.021 0.000 2.259 260 A HA 0.418 4.738 4.320 0.000 0.000 0.208 260 A C 1.385 178.843 177.584 -0.210 0.000 1.201 260 A CA 0.711 52.721 52.037 -0.046 0.000 0.824 260 A CB -0.764 18.266 19.000 0.051 0.000 0.838 260 A HN 0.637 nan 8.150 nan 0.000 0.485 261 G N -1.353 107.351 108.800 -0.160 0.000 2.157 261 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 261 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 261 G C 0.151 174.872 174.900 -0.298 0.000 0.979 261 G CA 0.247 45.226 45.100 -0.201 0.000 0.650 261 G HN 0.666 nan 8.290 nan 0.000 0.529 262 H N -0.669 118.248 119.070 -0.255 0.000 2.546 262 H HA 0.541 5.097 4.556 0.000 0.000 0.365 262 H C 0.931 175.961 175.328 -0.496 0.000 1.220 262 H CA 0.629 56.360 56.048 -0.528 0.000 1.386 262 H CB 0.192 29.365 29.762 -0.982 0.000 1.510 262 H HN 0.511 nan 8.280 nan 0.000 0.591 263 F N -2.420 117.627 119.950 0.162 0.000 2.152 263 F HA -0.122 4.405 4.527 0.000 0.000 0.503 263 F C 0.406 176.244 175.800 0.064 0.000 1.268 263 F CA -0.512 57.541 58.000 0.089 0.000 1.619 263 F CB -1.864 37.188 39.000 0.087 0.000 2.580 263 F HN 0.699 nan 8.300 nan 0.000 0.727 264 A N 4.720 127.670 122.820 0.216 0.000 2.545 264 A HA 0.415 4.735 4.320 0.000 0.000 0.253 264 A C -1.119 176.537 177.584 0.119 0.000 1.074 264 A CA -0.540 51.573 52.037 0.127 0.000 0.760 264 A CB 0.014 19.069 19.000 0.092 0.000 1.005 264 A HN 0.515 nan 8.150 nan 0.000 0.506 265 P HA -0.166 nan 4.420 nan 0.000 0.218 265 P C 1.453 178.792 177.300 0.066 0.000 1.146 265 P CA 1.976 65.124 63.100 0.080 0.000 0.820 265 P CB 0.241 31.975 31.700 0.056 0.000 0.778 266 G N -1.988 106.845 108.800 0.054 0.000 2.838 266 G HA2 0.004 3.965 3.960 0.000 0.000 0.210 266 G HA3 0.004 3.965 3.960 0.000 0.000 0.210 266 G C 1.127 176.052 174.900 0.042 0.000 1.153 266 G CA 0.868 45.993 45.100 0.042 0.000 0.778 266 G HN 0.431 nan 8.290 nan 0.000 0.539 267 S N -1.122 114.608 115.700 0.049 0.000 3.984 267 S HA 0.164 4.634 4.470 0.000 0.000 0.221 267 S C 1.826 176.440 174.600 0.023 0.000 1.149 267 S CA 0.609 58.829 58.200 0.033 0.000 0.950 267 S CB -0.182 63.033 63.200 0.026 0.000 1.216 267 S HN 0.003 nan 8.310 nan 0.000 0.547 268 M N 1.782 121.407 119.600 0.042 0.000 2.200 268 M HA 0.358 4.838 4.480 0.000 0.000 0.265 268 M C 1.878 178.167 176.300 -0.020 0.000 1.066 268 M CA 0.941 56.247 55.300 0.011 0.000 1.127 268 M CB -1.009 31.643 32.600 0.087 0.000 1.379 268 M HN 0.420 nan 8.290 nan 0.000 0.420 269 L N 0.718 121.996 121.223 0.092 0.000 1.990 269 L HA -0.108 4.232 4.340 0.000 0.000 0.213 269 L C -0.944 175.963 176.870 0.062 0.000 1.072 269 L CA 2.404 57.312 54.840 0.113 0.000 0.755 269 L CB -1.972 40.190 42.059 0.171 0.000 0.889 269 L HN 0.172 nan 8.230 nan 0.000 0.432 270 P HA -0.177 nan 4.420 nan 0.000 0.216 270 P C 1.369 178.642 177.300 -0.045 0.000 1.150 270 P CA 1.730 64.934 63.100 0.173 0.000 0.837 270 P CB -0.049 31.778 31.700 0.212 0.000 0.786 271 K N -0.878 119.452 120.400 -0.118 0.000 2.057 271 K HA -0.082 4.239 4.320 0.000 0.000 0.207 271 K C 1.948 178.416 176.600 -0.221 0.000 1.049 271 K CA 1.105 57.265 56.287 -0.211 0.000 0.931 271 K CB -0.529 31.871 32.500 -0.168 0.000 0.714 271 K HN 0.094 nan 8.250 nan 0.000 0.440 272 I N 1.824 122.256 120.570 -0.230 0.000 2.252 272 I HA -0.204 3.966 4.170 0.000 0.000 0.245 272 I C 1.965 178.016 176.117 -0.110 0.000 1.102 272 I CA 1.578 62.718 61.300 -0.268 0.000 1.385 272 I CB -0.931 36.751 38.000 -0.530 0.000 1.064 272 I HN 0.239 nan 8.210 nan 0.000 0.414 273 E N 1.088 121.278 120.200 -0.016 0.000 2.077 273 E HA -0.165 4.185 4.350 0.000 0.000 0.193 273 E C 2.348 179.002 176.600 0.091 0.000 0.989 273 E CA 1.356 57.825 56.400 0.115 0.000 0.800 273 E CB -0.148 29.721 29.700 0.280 0.000 0.746 273 E HN 0.471 nan 8.360 nan 0.000 0.452 274 A N 1.607 124.324 122.820 -0.171 0.000 1.902 274 A HA -0.123 4.197 4.320 0.000 0.000 0.217 274 A C 2.412 179.922 177.584 -0.122 0.000 1.181 274 A CA 1.699 53.498 52.037 -0.395 0.000 0.623 274 A CB -0.665 17.759 19.000 -0.959 0.000 0.818 274 A HN 0.292 nan 8.150 nan 0.000 0.443 275 A N -0.091 122.663 122.820 -0.110 0.000 1.902 275 A HA -0.086 4.235 4.320 0.000 0.000 0.217 275 A C 2.133 179.752 177.584 0.058 0.000 1.181 275 A CA 1.541 53.567 52.037 -0.017 0.000 0.623 275 A CB -0.594 18.371 19.000 -0.058 0.000 0.818 275 A HN 0.496 nan 8.150 nan 0.000 0.443 276 I N -0.876 119.717 120.570 0.037 0.000 2.226 276 I HA -0.293 3.877 4.170 0.000 0.000 0.245 276 I C 2.819 178.979 176.117 0.072 0.000 1.100 276 I CA 1.688 63.020 61.300 0.053 0.000 1.374 276 I CB -0.349 37.685 38.000 0.056 0.000 1.057 276 I HN 0.500 nan 8.210 nan 0.000 0.413 277 Q N 0.309 120.173 119.800 0.106 0.000 2.096 277 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 277 Q C 2.233 178.313 176.000 0.133 0.000 0.982 277 Q CA 1.946 57.824 55.803 0.126 0.000 0.850 277 Q CB -0.102 28.750 28.738 0.190 0.000 0.901 277 Q HN 0.439 nan 8.270 nan 0.000 0.422 278 F N -0.017 119.934 119.950 0.001 0.000 2.113 278 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 278 F C 1.908 177.705 175.800 -0.006 0.000 1.103 278 F CA 1.043 59.038 58.000 -0.008 0.000 1.248 278 F CB -0.394 38.587 39.000 -0.032 0.000 0.999 278 F HN -0.140 nan 8.300 nan 0.000 0.475 279 V N 0.387 120.249 119.914 -0.086 0.000 2.594 279 V HA -0.260 3.860 4.120 0.000 0.000 0.253 279 V C 1.899 177.894 176.094 -0.165 0.000 1.069 279 V CA 2.149 64.345 62.300 -0.174 0.000 1.082 279 V CB -0.698 31.106 31.823 -0.031 0.000 0.680 279 V HN 0.369 nan 8.190 nan 0.000 0.469 280 E N 0.069 120.212 120.200 -0.096 0.000 2.474 280 E HA -0.047 4.303 4.350 0.000 0.000 0.194 280 E C 2.230 178.779 176.600 -0.086 0.000 1.041 280 E CA 0.825 57.184 56.400 -0.068 0.000 0.874 280 E CB 0.060 29.750 29.700 -0.017 0.000 0.914 280 E HN 0.768 nan 8.360 nan 0.000 0.498 281 S N 0.217 115.836 115.700 -0.135 0.000 2.368 281 S HA -0.072 4.398 4.470 0.000 0.000 0.224 281 S C 1.039 175.566 174.600 -0.122 0.000 1.029 281 S CA 0.621 58.756 58.200 -0.109 0.000 0.988 281 S CB 0.202 63.343 63.200 -0.099 0.000 0.838 281 S HN -0.015 nan 8.310 nan 0.000 0.462 282 Q N 0.419 120.103 119.800 -0.194 0.000 2.511 282 Q HA 0.566 4.906 4.340 0.000 0.000 0.289 282 Q C -3.192 172.715 176.000 -0.155 0.000 1.021 282 Q CA -2.008 53.708 55.803 -0.145 0.000 0.785 282 Q CB 1.279 29.939 28.738 -0.131 0.000 1.472 282 Q HN 0.123 nan 8.270 nan 0.000 0.411 283 P HA 0.158 nan 4.420 nan 0.000 0.272 283 P C -0.468 176.779 177.300 -0.088 0.000 1.230 283 P CA 0.017 63.068 63.100 -0.081 0.000 0.788 283 P CB 0.391 32.061 31.700 -0.051 0.000 0.949 284 N N -1.228 117.430 118.700 -0.070 0.000 2.725 284 N HA -0.149 4.591 4.740 0.000 0.000 0.249 284 N C -0.571 174.898 175.510 -0.069 0.000 1.103 284 N CA 1.141 54.160 53.050 -0.052 0.000 0.707 284 N CB -0.950 37.520 38.487 -0.029 0.000 1.043 284 N HN 0.430 nan 8.380 nan 0.000 0.553 285 K N 1.224 121.542 120.400 -0.137 0.000 2.203 285 K HA 0.436 4.756 4.320 0.000 0.000 0.251 285 K C 0.751 177.306 176.600 -0.075 0.000 0.944 285 K CA -0.391 55.777 56.287 -0.199 0.000 0.829 285 K CB 1.999 34.099 32.500 -0.666 0.000 1.125 285 K HN 0.413 nan 8.250 nan 0.000 0.430 286 Q N -0.310 119.555 119.800 0.108 0.000 2.421 286 Q HA 0.823 5.163 4.340 0.000 0.000 0.280 286 Q C -1.434 174.719 176.000 0.255 0.000 1.085 286 Q CA -1.254 54.629 55.803 0.133 0.000 0.807 286 Q CB 2.200 30.982 28.738 0.072 0.000 1.405 286 Q HN 0.481 nan 8.270 nan 0.000 0.419 287 A N 2.438 125.355 122.820 0.161 0.000 2.365 287 A HA 0.799 5.119 4.320 0.000 0.000 0.318 287 A C -0.971 176.626 177.584 0.022 0.000 1.091 287 A CA -0.871 51.227 52.037 0.101 0.000 0.763 287 A CB 1.012 20.073 19.000 0.102 0.000 1.248 287 A HN 0.716 nan 8.150 nan 0.000 0.442 288 I N 2.491 123.045 120.570 -0.027 0.000 2.466 288 I HA 0.370 4.540 4.170 0.000 0.000 0.289 288 I C -0.967 175.110 176.117 -0.067 0.000 1.026 288 I CA -0.235 61.042 61.300 -0.038 0.000 1.078 288 I CB 1.867 39.838 38.000 -0.049 0.000 1.249 288 I HN 0.485 nan 8.210 nan 0.000 0.429 289 I N 5.590 126.123 120.570 -0.060 0.000 2.359 289 I HA 0.427 4.597 4.170 0.000 0.000 0.284 289 I C 0.117 176.180 176.117 -0.089 0.000 1.018 289 I CA 0.094 61.345 61.300 -0.082 0.000 1.173 289 I CB 1.617 39.567 38.000 -0.084 0.000 1.326 289 I HN 0.617 nan 8.210 nan 0.000 0.462 290 T N 3.142 117.628 114.554 -0.113 0.000 2.612 290 T HA 0.501 4.851 4.350 0.000 0.000 0.296 290 T C -0.780 173.831 174.700 -0.148 0.000 1.148 290 T CA -0.352 61.654 62.100 -0.155 0.000 1.077 290 T CB 1.559 70.324 68.868 -0.172 0.000 1.591 290 T HN 0.564 nan 8.240 nan 0.000 0.479 291 S N 0.141 115.735 115.700 -0.177 0.000 2.681 291 S HA 0.580 5.050 4.470 0.000 0.000 0.299 291 S C 1.355 175.840 174.600 -0.191 0.000 1.113 291 S CA -0.854 57.246 58.200 -0.167 0.000 1.013 291 S CB 0.925 64.016 63.200 -0.182 0.000 1.076 291 S HN 0.644 nan 8.310 nan 0.000 0.534 292 L N 0.656 121.770 121.223 -0.182 0.000 2.046 292 L HA -0.117 4.223 4.340 0.000 0.000 0.208 292 L C 2.536 179.066 176.870 -0.568 0.000 1.077 292 L CA 1.561 56.272 54.840 -0.216 0.000 0.747 292 L CB -0.708 41.322 42.059 -0.048 0.000 0.896 292 L HN 0.724 nan 8.230 nan 0.000 0.432 293 E N 0.078 119.878 120.200 -0.667 0.000 2.097 293 E HA -0.220 4.130 4.350 0.000 0.000 0.196 293 E C 1.916 178.187 176.600 -0.548 0.000 1.000 293 E CA 1.265 57.147 56.400 -0.862 0.000 0.804 293 E CB -0.316 29.119 29.700 -0.443 0.000 0.740 293 E HN 0.391 nan 8.360 nan 0.000 0.454 294 N N 0.053 118.544 118.700 -0.349 0.000 2.188 294 N HA -0.070 4.670 4.740 0.000 0.000 0.184 294 N C 1.773 177.179 175.510 -0.174 0.000 1.018 294 N CA 0.700 53.609 53.050 -0.236 0.000 0.858 294 N CB -0.153 38.204 38.487 -0.216 0.000 0.989 294 N HN 0.183 nan 8.380 nan 0.000 0.426 295 L N 0.172 121.292 121.223 -0.171 0.000 2.046 295 L HA -0.068 4.272 4.340 0.000 0.000 0.208 295 L C 2.181 179.073 176.870 0.037 0.000 1.077 295 L CA 1.241 56.052 54.840 -0.048 0.000 0.747 295 L CB -0.739 41.301 42.059 -0.032 0.000 0.896 295 L HN 0.200 nan 8.230 nan 0.000 0.432 296 G N -1.212 107.516 108.800 -0.120 0.000 2.776 296 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 296 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 296 G C 1.260 175.898 174.900 -0.437 0.000 1.145 296 G CA 0.878 45.948 45.100 -0.049 0.000 0.791 296 G HN 0.512 nan 8.290 nan 0.000 0.530 297 S N -1.270 114.268 115.700 -0.270 0.000 2.780 297 S HA 0.355 4.825 4.470 0.000 0.000 0.248 297 S C 0.712 175.332 174.600 0.033 0.000 1.036 297 S CA -0.487 57.564 58.200 -0.248 0.000 1.061 297 S CB -0.093 63.006 63.200 -0.168 0.000 1.037 297 S HN 0.228 nan 8.310 nan 0.000 0.584 298 M N 2.765 122.469 119.600 0.172 0.000 2.250 298 M HA 0.188 4.668 4.480 0.000 0.000 0.337 298 M C -0.321 176.132 176.300 0.255 0.000 1.161 298 M CA 0.554 55.966 55.300 0.186 0.000 1.088 298 M CB 0.700 33.404 32.600 0.172 0.000 1.639 298 M HN 0.271 nan 8.290 nan 0.000 0.447 299 S N 4.166 119.954 115.700 0.146 0.000 2.601 299 S HA 0.594 5.064 4.470 0.000 0.000 0.312 299 S C 0.305 174.955 174.600 0.084 0.000 1.107 299 S CA 0.279 58.546 58.200 0.112 0.000 1.129 299 S CB 0.054 63.304 63.200 0.084 0.000 0.982 299 S HN 1.213 nan 8.310 nan 0.000 0.469 300 G N 4.938 113.773 108.800 0.058 0.000 2.602 300 G HA2 -0.294 3.666 3.960 0.000 0.000 0.310 300 G HA3 -0.294 3.666 3.960 0.000 0.000 0.310 300 G C 0.360 175.374 174.900 0.190 0.000 1.183 300 G CA 0.696 45.826 45.100 0.049 0.000 0.979 300 G HN 0.630 nan 8.290 nan 0.000 0.545 301 D N 2.067 122.555 120.400 0.146 0.000 2.360 301 D HA 0.163 4.803 4.640 0.000 0.000 0.210 301 D C 0.434 176.784 176.300 0.083 0.000 1.047 301 D CA 0.394 54.483 54.000 0.148 0.000 0.854 301 D CB 0.181 41.045 40.800 0.107 0.000 0.936 301 D HN 0.429 nan 8.370 nan 0.000 0.514 302 E N 1.126 121.373 120.200 0.078 0.000 2.259 302 E HA 0.354 4.704 4.350 0.000 0.000 0.281 302 E C 0.052 176.684 176.600 0.053 0.000 1.037 302 E CA -0.174 56.260 56.400 0.057 0.000 0.854 302 E CB 2.079 31.811 29.700 0.053 0.000 1.051 302 E HN 0.194 nan 8.360 nan 0.000 0.409 303 I N 1.443 122.032 120.570 0.032 0.000 2.752 303 I HA 0.189 4.359 4.170 0.000 0.000 0.295 303 I C -1.109 175.003 176.117 -0.008 0.000 1.219 303 I CA -1.048 60.256 61.300 0.006 0.000 1.030 303 I CB 1.992 39.983 38.000 -0.015 0.000 1.259 303 I HN 0.096 nan 8.210 nan 0.000 0.423 304 V N 6.918 126.800 119.914 -0.053 0.000 2.427 304 V HA 0.781 4.901 4.120 0.000 0.000 0.268 304 V C 0.613 176.559 176.094 -0.246 0.000 1.046 304 V CA 0.630 62.868 62.300 -0.103 0.000 0.970 304 V CB 0.067 31.796 31.823 -0.157 0.000 1.001 304 V HN 0.973 nan 8.190 nan 0.000 0.476 305 G N 3.326 112.020 108.800 -0.177 0.000 2.322 305 G HA2 0.324 4.284 3.960 0.000 0.000 0.295 305 G HA3 0.324 4.284 3.960 0.000 0.000 0.295 305 G C -0.802 174.195 174.900 0.162 0.000 1.369 305 G CA -0.700 44.281 45.100 -0.198 0.000 0.821 305 G HN 0.391 nan 8.290 nan 0.000 0.536 306 T N 0.916 115.557 114.554 0.146 0.000 2.727 306 T HA 0.470 4.820 4.350 0.000 0.000 0.295 306 T C 0.151 174.895 174.700 0.073 0.000 0.915 306 T CA -0.037 62.163 62.100 0.167 0.000 1.066 306 T CB 0.865 69.800 68.868 0.112 0.000 0.891 306 T HN 0.574 nan 8.240 nan 0.000 0.516 307 V N 5.330 125.290 119.914 0.078 0.000 2.370 307 V HA 0.367 4.487 4.120 0.000 0.000 0.283 307 V C 0.149 176.271 176.094 0.046 0.000 1.023 307 V CA -0.776 61.553 62.300 0.049 0.000 0.857 307 V CB 1.486 33.338 31.823 0.048 0.000 0.985 307 V HN 0.633 nan 8.190 nan 0.000 0.443 308 V N 5.023 124.961 119.914 0.039 0.000 2.427 308 V HA 0.784 4.904 4.120 0.000 0.000 0.286 308 V C 0.403 176.519 176.094 0.037 0.000 1.034 308 V CA -0.121 62.203 62.300 0.040 0.000 0.893 308 V CB 1.609 33.452 31.823 0.034 0.000 0.982 308 V HN 1.079 nan 8.190 nan 0.000 0.452 309 T N 1.714 116.284 114.554 0.028 0.000 2.696 309 T HA 0.895 5.245 4.350 0.000 0.000 0.291 309 T C -0.728 173.974 174.700 0.005 0.000 1.095 309 T CA -0.828 61.280 62.100 0.012 0.000 1.026 309 T CB 2.635 71.510 68.868 0.012 0.000 1.390 309 T HN 0.849 nan 8.240 nan 0.000 0.513 310 K N 0.000 120.395 120.400 -0.008 0.000 2.780 310 K HA 0.000 4.320 4.320 0.000 0.000 0.191 310 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 310 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543