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_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 0.000 174.985 174.900 0.141 0.000 0.946 2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 K N 1.021 121.609 120.400 0.314 0.000 2.350 3 K HA 0.221 4.541 4.320 0.000 0.000 0.279 3 K C 0.198 176.880 176.600 0.137 0.000 1.027 3 K CA -0.155 56.248 56.287 0.192 0.000 0.969 3 K CB 1.363 33.942 32.500 0.131 0.000 0.954 3 K HN 0.124 nan 8.250 nan 0.000 0.474 4 K N 5.004 125.452 120.400 0.080 0.000 2.292 4 K HA 0.114 4.434 4.320 0.000 0.000 0.290 4 K C -0.528 176.084 176.600 0.020 0.000 1.083 4 K CA -0.127 56.191 56.287 0.052 0.000 0.918 4 K CB 0.229 32.759 32.500 0.049 0.000 1.089 4 K HN 0.521 nan 8.250 nan 0.000 0.473 5 M N 1.920 121.511 119.600 -0.015 0.000 2.395 5 M HA 0.363 4.843 4.480 0.000 0.000 0.307 5 M C -1.145 175.101 176.300 -0.091 0.000 1.091 5 M CA -1.133 54.123 55.300 -0.074 0.000 0.919 5 M CB 1.988 34.510 32.600 -0.130 0.000 1.662 5 M HN -0.015 nan 8.290 nan 0.000 0.440 6 V N 3.702 123.529 119.914 -0.145 0.000 2.406 6 V HA 0.330 4.450 4.120 0.000 0.000 0.272 6 V C -0.228 175.778 176.094 -0.147 0.000 1.043 6 V CA -0.549 61.665 62.300 -0.144 0.000 0.915 6 V CB 1.310 33.014 31.823 -0.198 0.000 0.988 6 V HN 0.731 nan 8.190 nan 0.000 0.466 7 V N 5.150 125.003 119.914 -0.101 0.000 2.328 7 V HA 0.577 4.697 4.120 0.000 0.000 0.278 7 V C 0.536 176.585 176.094 -0.076 0.000 1.021 7 V CA -0.527 61.718 62.300 -0.091 0.000 0.838 7 V CB 1.421 33.207 31.823 -0.061 0.000 0.999 7 V HN 0.922 nan 8.190 nan 0.000 0.447 8 A N 7.073 129.837 122.820 -0.093 0.000 2.366 8 A HA 0.692 5.012 4.320 0.000 0.000 0.322 8 A C -0.195 177.354 177.584 -0.059 0.000 1.397 8 A CA -0.382 51.606 52.037 -0.081 0.000 0.984 8 A CB -0.060 18.874 19.000 -0.110 0.000 1.149 8 A HN 0.825 nan 8.150 nan 0.000 0.540 9 L N 2.376 123.590 121.223 -0.016 0.000 2.436 9 L HA 0.542 4.882 4.340 0.000 0.000 0.265 9 L C 1.174 178.048 176.870 0.006 0.000 1.168 9 L CA -0.035 54.809 54.840 0.005 0.000 0.815 9 L CB 1.012 43.104 42.059 0.055 0.000 1.109 9 L HN 0.750 nan 8.230 nan 0.000 0.462 10 G N -0.142 108.655 108.800 -0.004 0.000 3.262 10 G HA2 0.428 4.388 3.960 0.000 0.000 0.229 10 G HA3 0.428 4.388 3.960 0.000 0.000 0.229 10 G C 0.755 175.663 174.900 0.013 0.000 1.280 10 G CA 0.019 45.114 45.100 -0.007 0.000 0.951 10 G HN 0.697 nan 8.290 nan 0.000 0.589 11 G N -0.131 108.673 108.800 0.007 0.000 2.442 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 11 G C 1.506 176.417 174.900 0.018 0.000 1.141 11 G CA 1.308 46.421 45.100 0.020 0.000 0.763 11 G HN 0.565 nan 8.290 nan 0.000 0.554 12 N N 1.433 120.134 118.700 0.002 0.000 2.364 12 N HA -0.067 4.673 4.740 0.000 0.000 0.183 12 N C 2.296 177.811 175.510 0.008 0.000 1.022 12 N CA 1.093 54.142 53.050 -0.002 0.000 0.883 12 N CB -0.167 38.305 38.487 -0.025 0.000 0.965 12 N HN 0.271 nan 8.380 nan 0.000 0.438 13 A N 0.318 123.147 122.820 0.015 0.000 2.119 13 A HA 0.094 4.414 4.320 0.000 0.000 0.217 13 A C 1.318 178.921 177.584 0.032 0.000 1.153 13 A CA 0.523 52.578 52.037 0.029 0.000 0.692 13 A CB 0.038 19.059 19.000 0.035 0.000 0.799 13 A HN 0.342 nan 8.150 nan 0.000 0.458 14 I N 0.405 120.994 120.570 0.032 0.000 2.953 14 I HA 0.210 4.380 4.170 0.000 0.000 0.325 14 I C -0.815 175.313 176.117 0.019 0.000 1.421 14 I CA -0.500 60.817 61.300 0.027 0.000 0.845 14 I CB 0.929 38.968 38.000 0.064 0.000 2.186 14 I HN 0.088 nan 8.210 nan 0.000 0.604 15 L N 3.738 124.970 121.223 0.014 0.000 2.325 15 L HA 0.479 4.819 4.340 0.000 0.000 0.284 15 L C 0.213 177.085 176.870 0.003 0.000 1.089 15 L CA 0.437 55.284 54.840 0.013 0.000 0.836 15 L CB 0.343 42.412 42.059 0.017 0.000 1.184 15 L HN 0.460 nan 8.230 nan 0.000 0.444 16 S N 2.447 118.149 115.700 0.003 0.000 2.548 16 S HA 0.411 4.881 4.470 0.000 0.000 0.278 16 S C 0.017 174.619 174.600 0.002 0.000 1.150 16 S CA -0.981 57.216 58.200 -0.005 0.000 0.907 16 S CB 0.879 64.063 63.200 -0.027 0.000 1.108 16 S HN 0.549 nan 8.310 nan 0.000 0.459 17 N N 1.287 119.988 118.700 0.002 0.000 2.494 17 N HA 0.002 4.742 4.740 0.000 0.000 0.182 17 N C -0.448 175.065 175.510 0.005 0.000 1.076 17 N CA 0.627 53.681 53.050 0.006 0.000 0.908 17 N CB -0.031 38.459 38.487 0.004 0.000 0.967 17 N HN 0.758 nan 8.380 nan 0.000 0.449 18 D N 0.144 120.542 120.400 -0.002 0.000 2.303 18 D HA 0.321 4.961 4.640 0.000 0.000 0.236 18 D C -0.037 176.258 176.300 -0.008 0.000 1.068 18 D CA -0.456 53.541 54.000 -0.005 0.000 0.830 18 D CB 1.592 42.386 40.800 -0.011 0.000 1.109 18 D HN 0.005 nan 8.370 nan 0.000 0.496 19 A N 3.124 125.949 122.820 0.007 0.000 2.259 19 A HA 0.103 4.424 4.320 0.000 0.000 0.208 19 A C 1.008 178.599 177.584 0.011 0.000 1.201 19 A CA -0.100 51.949 52.037 0.020 0.000 0.824 19 A CB -0.398 18.630 19.000 0.047 0.000 0.838 19 A HN 0.532 nan 8.150 nan 0.000 0.485 20 S N -1.067 114.625 115.700 -0.013 0.000 2.584 20 S HA 0.451 4.921 4.470 0.000 0.000 0.270 20 S C 1.324 175.860 174.600 -0.106 0.000 1.346 20 S CA -0.086 58.104 58.200 -0.017 0.000 1.018 20 S CB 1.209 64.403 63.200 -0.010 0.000 0.899 20 S HN 0.839 nan 8.310 nan 0.000 0.542 21 A N 1.379 124.145 122.820 -0.091 0.000 1.902 21 A HA -0.163 4.157 4.320 0.000 0.000 0.217 21 A C 2.211 179.503 177.584 -0.487 0.000 1.181 21 A CA 1.752 53.596 52.037 -0.323 0.000 0.623 21 A CB -1.497 17.505 19.000 0.004 0.000 0.818 21 A HN 1.072 nan 8.150 nan 0.000 0.443 22 H N 0.287 119.183 119.070 -0.290 0.000 2.352 22 H HA -0.095 4.461 4.556 0.000 0.000 0.299 22 H C 2.265 177.427 175.328 -0.276 0.000 1.097 22 H CA 1.947 57.840 56.048 -0.259 0.000 1.311 22 H CB -0.338 29.339 29.762 -0.142 0.000 1.377 22 H HN 0.393 nan 8.280 nan 0.000 0.504 23 A N 0.922 123.727 122.820 -0.026 0.000 1.933 23 A HA -0.168 4.152 4.320 0.000 0.000 0.218 23 A C 2.480 179.937 177.584 -0.212 0.000 1.175 23 A CA 1.536 53.541 52.037 -0.053 0.000 0.628 23 A CB -0.484 18.498 19.000 -0.031 0.000 0.814 23 A HN 0.587 nan 8.150 nan 0.000 0.444 24 Q N -0.729 118.851 119.800 -0.366 0.000 2.123 24 Q HA -0.186 4.154 4.340 0.000 0.000 0.199 24 Q C 2.259 177.944 176.000 -0.525 0.000 0.966 24 Q CA 1.456 56.994 55.803 -0.442 0.000 0.845 24 Q CB -0.176 28.183 28.738 -0.632 0.000 0.907 24 Q HN 0.780 nan 8.270 nan 0.000 0.439 25 Q N 0.335 119.687 119.800 -0.746 0.000 2.079 25 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 25 Q C 2.089 177.860 176.000 -0.382 0.000 0.974 25 Q CA 1.267 56.698 55.803 -0.619 0.000 0.840 25 Q CB -0.069 28.241 28.738 -0.713 0.000 0.898 25 Q HN 0.191 nan 8.270 nan 0.000 0.430 26 Q N 0.912 120.485 119.800 -0.379 0.000 2.124 26 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 26 Q C 1.849 177.757 176.000 -0.152 0.000 0.977 26 Q CA 1.815 57.469 55.803 -0.248 0.000 0.850 26 Q CB -0.396 28.228 28.738 -0.189 0.000 0.901 26 Q HN 0.358 nan 8.270 nan 0.000 0.429 27 A N 0.036 122.772 122.820 -0.141 0.000 1.933 27 A HA -0.111 4.209 4.320 0.000 0.000 0.218 27 A C 2.097 179.649 177.584 -0.052 0.000 1.175 27 A CA 1.386 53.380 52.037 -0.073 0.000 0.628 27 A CB -0.697 18.265 19.000 -0.062 0.000 0.814 27 A HN 0.456 nan 8.150 nan 0.000 0.444 28 L N -0.674 120.500 121.223 -0.082 0.000 2.291 28 L HA -0.096 4.244 4.340 0.000 0.000 0.214 28 L C 2.370 179.212 176.870 -0.048 0.000 1.120 28 L CA 0.391 55.206 54.840 -0.042 0.000 0.799 28 L CB -0.215 41.825 42.059 -0.031 0.000 0.925 28 L HN 0.241 nan 8.230 nan 0.000 0.446 29 V N -0.490 119.373 119.914 -0.086 0.000 2.358 29 V HA -0.284 3.836 4.120 0.000 0.000 0.246 29 V C 2.429 178.479 176.094 -0.074 0.000 1.047 29 V CA 1.729 63.978 62.300 -0.084 0.000 1.035 29 V CB -0.305 31.452 31.823 -0.111 0.000 0.658 29 V HN 0.442 nan 8.190 nan 0.000 0.452 30 Q N 0.278 120.039 119.800 -0.064 0.000 2.084 30 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 30 Q C 2.170 178.163 176.000 -0.011 0.000 0.978 30 Q CA 2.592 58.352 55.803 -0.072 0.000 0.844 30 Q CB -0.823 27.908 28.738 -0.010 0.000 0.898 30 Q HN 0.580 nan 8.270 nan 0.000 0.426 31 T N -0.150 114.453 114.554 0.082 0.000 2.720 31 T HA -0.127 4.223 4.350 0.000 0.000 0.268 31 T C 1.903 176.679 174.700 0.126 0.000 1.037 31 T CA 1.516 63.719 62.100 0.172 0.000 1.144 31 T CB -0.405 68.520 68.868 0.094 0.000 0.864 31 T HN 0.297 nan 8.240 nan 0.000 0.444 32 S N 1.113 116.836 115.700 0.037 0.000 2.399 32 S HA -0.014 4.456 4.470 0.000 0.000 0.231 32 S C 2.522 177.119 174.600 -0.004 0.000 1.022 32 S CA 0.829 59.041 58.200 0.020 0.000 0.983 32 S CB -0.464 62.732 63.200 -0.006 0.000 0.803 32 S HN 0.590 nan 8.310 nan 0.000 0.480 33 A N 0.513 123.281 122.820 -0.088 0.000 1.908 33 A HA -0.119 4.201 4.320 0.000 0.000 0.218 33 A C 1.840 179.351 177.584 -0.122 0.000 1.181 33 A CA 1.400 53.337 52.037 -0.166 0.000 0.627 33 A CB -0.908 17.899 19.000 -0.321 0.000 0.818 33 A HN 0.612 nan 8.150 nan 0.000 0.445 34 Y N -0.169 120.155 120.300 0.040 0.000 2.200 34 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 34 Y C 2.237 178.184 175.900 0.078 0.000 1.137 34 Y CA 1.082 59.224 58.100 0.071 0.000 1.163 34 Y CB -0.283 38.200 38.460 0.039 0.000 0.988 34 Y HN 0.158 nan 8.280 nan 0.000 0.518 35 L N -0.951 120.389 121.223 0.196 0.000 2.131 35 L HA -0.204 4.136 4.340 0.000 0.000 0.210 35 L C 2.159 179.099 176.870 0.116 0.000 1.092 35 L CA 0.662 55.575 54.840 0.123 0.000 0.759 35 L CB -0.654 41.454 42.059 0.082 0.000 0.903 35 L HN 0.122 nan 8.230 nan 0.000 0.435 36 V N -0.735 119.240 119.914 0.101 0.000 2.594 36 V HA -0.324 3.796 4.120 0.000 0.000 0.253 36 V C 2.354 178.534 176.094 0.144 0.000 1.069 36 V CA 1.807 64.158 62.300 0.085 0.000 1.082 36 V CB -0.850 30.994 31.823 0.036 0.000 0.680 36 V HN 0.564 nan 8.190 nan 0.000 0.469 37 H N -0.223 118.880 119.070 0.054 0.000 2.352 37 H HA -0.154 4.402 4.556 0.000 0.000 0.299 37 H C 2.264 177.643 175.328 0.085 0.000 1.097 37 H CA 1.606 57.693 56.048 0.065 0.000 1.311 37 H CB 0.091 29.910 29.762 0.096 0.000 1.377 37 H HN 0.353 nan 8.280 nan 0.000 0.504 38 L N 0.300 121.637 121.223 0.191 0.000 2.046 38 L HA -0.189 4.151 4.340 0.000 0.000 0.208 38 L C 2.507 179.485 176.870 0.180 0.000 1.077 38 L CA 1.008 55.959 54.840 0.184 0.000 0.747 38 L CB -0.263 41.871 42.059 0.125 0.000 0.896 38 L HN 0.393 nan 8.230 nan 0.000 0.432 39 I N -0.274 120.373 120.570 0.129 0.000 2.252 39 I HA -0.262 3.908 4.170 0.000 0.000 0.245 39 I C 2.464 178.612 176.117 0.052 0.000 1.102 39 I CA 1.262 62.611 61.300 0.081 0.000 1.385 39 I CB -0.292 37.746 38.000 0.064 0.000 1.064 39 I HN 0.189 nan 8.210 nan 0.000 0.414 40 K N 0.404 120.850 120.400 0.077 0.000 2.152 40 K HA -0.172 4.148 4.320 0.000 0.000 0.206 40 K C 1.768 178.385 176.600 0.029 0.000 1.048 40 K CA 0.980 57.299 56.287 0.054 0.000 0.933 40 K CB -0.057 32.484 32.500 0.069 0.000 0.721 40 K HN 0.267 nan 8.250 nan 0.000 0.447 41 Q N -0.500 119.318 119.800 0.030 0.000 2.415 41 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 41 Q C 0.845 176.690 176.000 -0.257 0.000 0.946 41 Q CA 0.715 56.469 55.803 -0.082 0.000 0.951 41 Q CB 0.944 29.643 28.738 -0.066 0.000 1.026 41 Q HN 0.564 nan 8.270 nan 0.000 0.510 42 G N 0.901 109.604 108.800 -0.162 0.000 2.143 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.249 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.249 42 G C -0.001 174.805 174.900 -0.157 0.000 0.981 42 G CA -0.137 44.870 45.100 -0.155 0.000 0.665 42 G HN 0.392 nan 8.290 nan 0.000 0.528 43 H N 0.221 119.300 119.070 0.015 0.000 2.562 43 H HA 0.412 4.969 4.556 0.000 0.000 0.352 43 H C 0.877 176.210 175.328 0.008 0.000 1.125 43 H CA -0.079 55.973 56.048 0.007 0.000 1.379 43 H CB 0.639 30.399 29.762 -0.003 0.000 1.464 43 H HN 0.266 nan 8.280 nan 0.000 0.563 44 R N 2.976 123.563 120.500 0.145 0.000 2.230 44 R HA 0.285 4.625 4.340 0.000 0.000 0.337 44 R C -0.103 176.231 176.300 0.056 0.000 1.063 44 R CA -0.431 55.715 56.100 0.077 0.000 0.935 44 R CB 0.483 30.817 30.300 0.057 0.000 1.121 44 R HN 0.329 nan 8.270 nan 0.000 0.486 45 L N 4.797 126.049 121.223 0.048 0.000 2.349 45 L HA 0.392 4.733 4.340 0.000 0.000 0.275 45 L C 0.169 177.045 176.870 0.010 0.000 1.115 45 L CA -0.231 54.623 54.840 0.023 0.000 0.820 45 L CB 0.701 42.777 42.059 0.029 0.000 1.135 45 L HN 0.517 nan 8.230 nan 0.000 0.445 46 I N 3.602 124.167 120.570 -0.009 0.000 2.476 46 I HA 0.298 4.468 4.170 0.000 0.000 0.281 46 I C -0.536 175.567 176.117 -0.023 0.000 1.040 46 I CA -0.464 60.828 61.300 -0.014 0.000 1.094 46 I CB 1.902 39.886 38.000 -0.027 0.000 1.219 46 I HN 0.228 nan 8.210 nan 0.000 0.450 47 V N 4.643 124.555 119.914 -0.004 0.000 2.532 47 V HA 0.663 4.783 4.120 0.000 0.000 0.295 47 V C 0.257 176.353 176.094 0.003 0.000 1.041 47 V CA -0.367 61.935 62.300 0.004 0.000 0.926 47 V CB 1.802 33.646 31.823 0.034 0.000 0.992 47 V HN 0.848 nan 8.190 nan 0.000 0.457 48 S N 2.424 118.117 115.700 -0.012 0.000 2.667 48 S HA 0.938 5.409 4.470 0.000 0.000 0.292 48 S C -0.970 173.627 174.600 -0.005 0.000 1.126 48 S CA -0.739 57.422 58.200 -0.066 0.000 0.881 48 S CB 2.347 65.481 63.200 -0.111 0.000 1.132 48 S HN 1.193 nan 8.310 nan 0.000 0.492 49 H N -1.859 117.193 119.070 -0.030 0.000 3.017 49 H HA 0.796 5.352 4.556 0.000 0.000 0.346 49 H C -0.005 175.305 175.328 -0.029 0.000 1.286 49 H CA -0.686 55.347 56.048 -0.025 0.000 1.120 49 H CB 0.620 30.377 29.762 -0.007 0.000 1.860 49 H HN 0.928 nan 8.280 nan 0.000 0.542 50 G N -1.230 107.664 108.800 0.158 0.000 2.537 50 G HA2 0.384 4.344 3.960 0.000 0.000 0.297 50 G HA3 0.384 4.344 3.960 0.000 0.000 0.297 50 G C -0.205 174.818 174.900 0.204 0.000 1.310 50 G CA -0.601 44.554 45.100 0.091 0.000 1.027 50 G HN 1.135 nan 8.290 nan 0.000 0.505 51 N N -2.180 116.581 118.700 0.103 0.000 2.127 51 N HA 0.099 4.839 4.740 0.000 0.000 0.229 51 N C 1.433 176.977 175.510 0.057 0.000 1.374 51 N CA 0.388 53.498 53.050 0.099 0.000 0.763 51 N CB 0.223 38.766 38.487 0.094 0.000 1.269 51 N HN 0.613 nan 8.380 nan 0.000 0.516 52 G N 2.657 111.482 108.800 0.043 0.000 2.672 52 G HA2 -0.225 3.736 3.960 0.000 0.000 0.218 52 G HA3 -0.225 3.736 3.960 0.000 0.000 0.218 52 G C -0.676 174.250 174.900 0.044 0.000 1.238 52 G CA 1.588 46.707 45.100 0.030 0.000 0.791 52 G HN 0.318 nan 8.290 nan 0.000 0.606 53 P HA 0.008 nan 4.420 nan 0.000 0.219 53 P C 1.794 179.143 177.300 0.081 0.000 1.150 53 P CA 1.162 64.305 63.100 0.073 0.000 0.814 53 P CB 0.031 31.778 31.700 0.078 0.000 0.787 54 Q N -0.679 119.175 119.800 0.089 0.000 2.046 54 Q HA -0.087 4.254 4.340 0.000 0.000 0.200 54 Q C 2.216 178.250 176.000 0.057 0.000 0.975 54 Q CA 1.101 56.960 55.803 0.093 0.000 0.836 54 Q CB -1.599 27.189 28.738 0.083 0.000 0.896 54 Q HN 0.078 nan 8.270 nan 0.000 0.428 55 V N 0.243 120.181 119.914 0.040 0.000 2.548 55 V HA -0.098 4.022 4.120 0.000 0.000 0.249 55 V C 1.826 177.937 176.094 0.027 0.000 1.055 55 V CA 1.973 64.287 62.300 0.024 0.000 1.065 55 V CB -0.737 31.094 31.823 0.012 0.000 0.681 55 V HN 0.496 nan 8.190 nan 0.000 0.462 56 G N -0.367 108.454 108.800 0.035 0.000 2.446 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 56 G C 1.426 176.356 174.900 0.048 0.000 1.168 56 G CA 1.188 46.310 45.100 0.037 0.000 0.771 56 G HN 0.609 nan 8.290 nan 0.000 0.551 57 N N -0.360 118.376 118.700 0.061 0.000 2.188 57 N HA -0.062 4.678 4.740 0.000 0.000 0.184 57 N C 2.083 177.627 175.510 0.056 0.000 1.018 57 N CA 0.551 53.640 53.050 0.065 0.000 0.858 57 N CB -0.087 38.448 38.487 0.080 0.000 0.989 57 N HN 0.210 nan 8.380 nan 0.000 0.426 58 L N 1.382 122.635 121.223 0.049 0.000 2.046 58 L HA -0.061 4.279 4.340 0.000 0.000 0.208 58 L C 1.792 178.681 176.870 0.031 0.000 1.077 58 L CA 1.327 56.190 54.840 0.038 0.000 0.747 58 L CB -0.426 41.648 42.059 0.026 0.000 0.896 58 L HN 0.186 nan 8.230 nan 0.000 0.432 59 L N -1.345 119.895 121.223 0.028 0.000 2.083 59 L HA -0.237 4.103 4.340 0.000 0.000 0.209 59 L C 2.473 179.363 176.870 0.032 0.000 1.083 59 L CA 1.156 56.011 54.840 0.024 0.000 0.752 59 L CB -0.485 41.584 42.059 0.017 0.000 0.899 59 L HN 0.309 nan 8.230 nan 0.000 0.433 60 L N -0.889 120.358 121.223 0.040 0.000 2.093 60 L HA -0.227 4.113 4.340 0.000 0.000 0.208 60 L C 2.633 179.528 176.870 0.041 0.000 1.085 60 L CA 1.226 56.093 54.840 0.045 0.000 0.755 60 L CB -0.447 41.645 42.059 0.054 0.000 0.904 60 L HN 0.353 nan 8.230 nan 0.000 0.435 61 Q N -0.717 119.107 119.800 0.040 0.000 2.167 61 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 61 Q C 2.265 178.284 176.000 0.031 0.000 0.970 61 Q CA 0.929 56.754 55.803 0.037 0.000 0.855 61 Q CB -0.025 28.737 28.738 0.039 0.000 0.911 61 Q HN 0.469 nan 8.270 nan 0.000 0.438 62 Q N 0.317 120.133 119.800 0.028 0.000 2.124 62 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 62 Q C 2.019 178.034 176.000 0.025 0.000 0.977 62 Q CA 1.185 57.003 55.803 0.024 0.000 0.850 62 Q CB -0.083 28.668 28.738 0.021 0.000 0.901 62 Q HN 0.409 nan 8.270 nan 0.000 0.429 63 Q N -0.121 119.697 119.800 0.029 0.000 2.137 63 Q HA 0.075 4.415 4.340 0.000 0.000 0.198 63 Q C 2.033 178.050 176.000 0.029 0.000 0.960 63 Q CA 1.201 57.023 55.803 0.031 0.000 0.847 63 Q CB -0.372 28.388 28.738 0.037 0.000 0.915 63 Q HN 0.357 nan 8.270 nan 0.000 0.448 64 A N 0.899 123.737 122.820 0.031 0.000 1.940 64 A HA -0.046 4.274 4.320 0.000 0.000 0.219 64 A C 1.989 179.588 177.584 0.024 0.000 1.176 64 A CA 1.885 53.939 52.037 0.029 0.000 0.631 64 A CB -0.308 18.711 19.000 0.031 0.000 0.814 64 A HN 0.309 nan 8.150 nan 0.000 0.446 65 A N -0.902 121.931 122.820 0.023 0.000 2.390 65 A HA 0.326 4.646 4.320 0.000 0.000 0.232 65 A C 0.367 177.961 177.584 0.018 0.000 1.233 65 A CA 0.250 52.299 52.037 0.020 0.000 0.907 65 A CB -0.329 18.683 19.000 0.020 0.000 0.967 65 A HN 0.385 nan 8.150 nan 0.000 0.512 66 D N 1.713 122.124 120.400 0.019 0.000 2.581 66 D HA 0.294 4.934 4.640 0.000 0.000 0.238 66 D C 0.440 176.749 176.300 0.014 0.000 1.145 66 D CA 1.575 55.585 54.000 0.017 0.000 0.866 66 D CB 0.284 41.096 40.800 0.019 0.000 1.151 66 D HN 0.443 nan 8.370 nan 0.000 0.500 67 S N 2.407 118.114 115.700 0.012 0.000 2.636 67 S HA 0.267 4.737 4.470 0.000 0.000 0.268 67 S C 0.616 175.221 174.600 0.009 0.000 1.159 67 S CA -0.873 57.334 58.200 0.010 0.000 0.815 67 S CB 1.233 64.439 63.200 0.010 0.000 1.130 67 S HN 0.267 nan 8.310 nan 0.000 0.471 68 E N 1.137 121.342 120.200 0.008 0.000 2.110 68 E HA -0.057 4.293 4.350 0.000 0.000 0.193 68 E C 1.413 178.017 176.600 0.006 0.000 0.988 68 E CA 1.271 57.675 56.400 0.006 0.000 0.804 68 E CB -0.250 29.453 29.700 0.005 0.000 0.745 68 E HN 0.633 nan 8.360 nan 0.000 0.458 69 K N 0.202 120.605 120.400 0.006 0.000 2.228 69 K HA -0.020 4.300 4.320 0.000 0.000 0.202 69 K C 0.897 177.501 176.600 0.007 0.000 1.051 69 K CA 0.413 56.704 56.287 0.006 0.000 0.960 69 K CB 0.171 32.675 32.500 0.006 0.000 0.743 69 K HN -0.113 nan 8.250 nan 0.000 0.458 70 N N 0.826 119.531 118.700 0.008 0.000 2.791 70 N HA 0.145 4.885 4.740 0.000 0.000 0.265 70 N C -2.930 172.586 175.510 0.010 0.000 1.580 70 N CA -2.078 50.978 53.050 0.009 0.000 0.809 70 N CB 0.928 39.422 38.487 0.011 0.000 1.178 70 N HN -0.092 nan 8.380 nan 0.000 0.499 71 P HA 0.158 nan 4.420 nan 0.000 0.275 71 P C -0.373 176.933 177.300 0.011 0.000 1.227 71 P CA -0.342 62.764 63.100 0.010 0.000 0.781 71 P CB 0.968 32.673 31.700 0.008 0.000 0.906 72 A N 5.123 127.950 122.820 0.013 0.000 2.511 72 A HA 0.258 4.578 4.320 0.000 0.000 0.242 72 A C 0.803 178.394 177.584 0.011 0.000 1.069 72 A CA -0.029 52.016 52.037 0.014 0.000 0.763 72 A CB -0.447 18.563 19.000 0.017 0.000 1.001 72 A HN 0.462 nan 8.150 nan 0.000 0.498 73 M N 2.694 122.300 119.600 0.009 0.000 2.211 73 M HA 0.259 4.739 4.480 0.000 0.000 0.356 73 M C -2.087 174.216 176.300 0.006 0.000 1.216 73 M CA -2.082 53.222 55.300 0.006 0.000 1.134 73 M CB 0.092 32.694 32.600 0.004 0.000 1.564 73 M HN 0.366 nan 8.290 nan 0.000 0.463 74 P HA 0.046 nan 4.420 nan 0.000 0.271 74 P C 0.941 178.243 177.300 0.003 0.000 1.244 74 P CA -0.482 62.621 63.100 0.005 0.000 0.793 74 P CB 0.493 32.196 31.700 0.005 0.000 0.984 75 L N 2.020 123.244 121.223 0.002 0.000 2.013 75 L HA -0.220 4.120 4.340 0.000 0.000 0.212 75 L C 1.749 178.618 176.870 -0.001 0.000 1.073 75 L CA 2.216 57.055 54.840 -0.002 0.000 0.753 75 L CB -1.312 40.744 42.059 -0.006 0.000 0.890 75 L HN 0.459 nan 8.230 nan 0.000 0.432 76 D N -2.629 117.772 120.400 0.002 0.000 2.123 76 D HA -0.212 4.428 4.640 0.000 0.000 0.196 76 D C 1.795 178.093 176.300 -0.003 0.000 0.992 76 D CA 1.937 55.938 54.000 0.001 0.000 0.833 76 D CB -0.891 39.912 40.800 0.005 0.000 0.954 76 D HN 0.349 nan 8.370 nan 0.000 0.455 77 T N -0.101 114.451 114.554 -0.003 0.000 2.821 77 T HA -0.083 4.267 4.350 0.000 0.000 0.267 77 T C 2.155 176.851 174.700 -0.007 0.000 1.046 77 T CA 1.148 63.245 62.100 -0.006 0.000 1.139 77 T CB -0.477 68.388 68.868 -0.005 0.000 0.871 77 T HN 0.301 nan 8.240 nan 0.000 0.454 78 C N 0.940 120.237 119.300 -0.005 0.000 2.425 78 C HA 0.002 4.462 4.460 0.000 0.000 0.277 78 C C 2.804 177.789 174.990 -0.008 0.000 1.280 78 C CA 0.141 59.156 59.018 -0.005 0.000 1.744 78 C CB -1.107 26.633 27.740 -0.001 0.000 1.989 78 C HN 0.355 nan 8.230 nan 0.000 0.491 79 V N 1.401 121.311 119.914 -0.007 0.000 2.343 79 V HA -0.213 3.907 4.120 0.000 0.000 0.247 79 V C 2.719 178.807 176.094 -0.010 0.000 1.051 79 V CA 2.208 64.503 62.300 -0.008 0.000 1.036 79 V CB -1.255 30.562 31.823 -0.010 0.000 0.654 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 A N -0.557 122.256 122.820 -0.011 0.000 1.908 80 A HA -0.250 4.070 4.320 0.000 0.000 0.218 80 A C 2.252 179.823 177.584 -0.022 0.000 1.181 80 A CA 2.253 54.282 52.037 -0.013 0.000 0.627 80 A CB -0.490 18.503 19.000 -0.012 0.000 0.818 80 A HN 0.501 nan 8.150 nan 0.000 0.445 81 M N -0.165 119.419 119.600 -0.026 0.000 2.117 81 M HA -0.136 4.344 4.480 0.000 0.000 0.262 81 M C 2.369 178.628 176.300 -0.070 0.000 1.065 81 M CA 1.998 57.273 55.300 -0.042 0.000 1.114 81 M CB -0.730 31.851 32.600 -0.032 0.000 1.361 81 M HN 0.708 nan 8.290 nan 0.000 0.408 82 T N -2.090 112.431 114.554 -0.054 0.000 2.995 82 T HA -0.105 4.245 4.350 0.000 0.000 0.269 82 T C 1.625 176.295 174.700 -0.049 0.000 1.091 82 T CA 0.879 62.932 62.100 -0.078 0.000 1.128 82 T CB -0.286 68.568 68.868 -0.024 0.000 0.891 82 T HN 0.455 nan 8.240 nan 0.000 0.492 83 Q N 0.682 120.483 119.800 0.002 0.000 2.167 83 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 83 Q C 2.641 178.635 176.000 -0.010 0.000 0.970 83 Q CA 1.256 57.093 55.803 0.057 0.000 0.855 83 Q CB -0.444 28.312 28.738 0.030 0.000 0.911 83 Q HN 0.734 nan 8.270 nan 0.000 0.438 84 G N 0.843 109.606 108.800 -0.063 0.000 2.404 84 G HA2 -0.265 3.695 3.960 0.000 0.000 0.214 84 G HA3 -0.265 3.695 3.960 0.000 0.000 0.214 84 G C 1.629 176.424 174.900 -0.175 0.000 1.189 84 G CA 1.066 46.113 45.100 -0.088 0.000 0.789 84 G HN 0.464 nan 8.290 nan 0.000 0.533 85 S N 0.956 116.467 115.700 -0.314 0.000 2.348 85 S HA -0.052 4.418 4.470 0.000 0.000 0.221 85 S C 2.365 176.297 174.600 -1.112 0.000 1.033 85 S CA 1.283 59.069 58.200 -0.690 0.000 1.010 85 S CB -0.517 62.215 63.200 -0.779 0.000 0.891 85 S HN 0.301 nan 8.310 nan 0.000 0.442 86 I N 2.470 122.555 120.570 -0.810 0.000 2.315 86 I HA -0.033 4.137 4.170 0.000 0.000 0.248 86 I C 2.925 178.814 176.117 -0.381 0.000 1.117 86 I CA 1.091 62.014 61.300 -0.628 0.000 1.404 86 I CB -1.066 36.571 38.000 -0.605 0.000 1.071 86 I HN 0.488 nan 8.210 nan 0.000 0.419 87 G N 0.337 109.006 108.800 -0.219 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 1.611 176.525 174.900 0.023 0.000 1.146 87 G CA 0.798 45.877 45.100 -0.036 0.000 0.769 87 G HN 0.373 nan 8.290 nan 0.000 0.547 88 Y N 0.634 120.841 120.300 -0.155 0.000 2.133 88 Y HA -0.076 4.474 4.550 0.000 0.000 0.287 88 Y C 2.470 178.416 175.900 0.076 0.000 1.134 88 Y CA 0.982 59.044 58.100 -0.063 0.000 1.133 88 Y CB -0.660 37.735 38.460 -0.107 0.000 0.987 88 Y HN 0.259 nan 8.280 nan 0.000 0.502 89 W N 0.204 121.299 121.300 -0.342 0.000 2.335 89 W HA -0.208 4.452 4.660 0.000 0.000 0.311 89 W C 2.410 178.770 176.519 -0.265 0.000 1.213 89 W CA 1.343 58.419 57.345 -0.448 0.000 1.274 89 W CB -1.588 27.690 29.460 -0.303 0.000 1.148 89 W HN 0.254 nan 8.180 nan 0.000 0.498 90 L N 1.489 122.747 121.223 0.058 0.000 2.027 90 L HA -0.165 4.175 4.340 0.000 0.000 0.206 90 L C 2.687 179.569 176.870 0.019 0.000 1.074 90 L CA 2.782 57.632 54.840 0.016 0.000 0.745 90 L CB -1.326 40.722 42.059 -0.019 0.000 0.898 90 L HN -0.011 nan 8.230 nan 0.000 0.433 91 S N -0.929 114.794 115.700 0.037 0.000 2.368 91 S HA -0.230 4.240 4.470 0.000 0.000 0.225 91 S C 2.016 176.643 174.600 0.044 0.000 1.030 91 S CA 1.298 59.529 58.200 0.052 0.000 0.999 91 S CB -1.115 62.133 63.200 0.081 0.000 0.844 91 S HN 0.665 nan 8.310 nan 0.000 0.459 92 N N 2.393 121.113 118.700 0.033 0.000 2.142 92 N HA -0.057 4.683 4.740 0.000 0.000 0.186 92 N C 1.907 177.402 175.510 -0.024 0.000 1.023 92 N CA 1.494 54.551 53.050 0.011 0.000 0.852 92 N CB -0.540 37.910 38.487 -0.062 0.000 0.998 92 N HN 0.552 nan 8.380 nan 0.000 0.424 93 A N 1.408 124.201 122.820 -0.044 0.000 1.898 93 A HA -0.015 4.305 4.320 0.000 0.000 0.216 93 A C 2.500 180.069 177.584 -0.025 0.000 1.181 93 A CA 0.653 52.659 52.037 -0.051 0.000 0.620 93 A CB -0.652 18.313 19.000 -0.058 0.000 0.819 93 A HN 0.318 nan 8.150 nan 0.000 0.442 94 L N -0.406 120.814 121.223 -0.004 0.000 2.046 94 L HA -0.219 4.121 4.340 0.000 0.000 0.208 94 L C 2.537 179.410 176.870 0.006 0.000 1.077 94 L CA 1.703 56.547 54.840 0.007 0.000 0.747 94 L CB -0.522 41.549 42.059 0.021 0.000 0.896 94 L HN 0.566 nan 8.230 nan 0.000 0.432 95 N N -0.220 118.486 118.700 0.010 0.000 2.104 95 N HA -0.235 4.505 4.740 0.000 0.000 0.190 95 N C 1.880 177.391 175.510 0.001 0.000 1.024 95 N CA 1.473 54.530 53.050 0.012 0.000 0.853 95 N CB 0.025 38.526 38.487 0.023 0.000 1.008 95 N HN 0.294 nan 8.380 nan 0.000 0.424 96 Q N -0.412 119.383 119.800 -0.009 0.000 2.050 96 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 96 Q C 1.597 177.583 176.000 -0.023 0.000 0.980 96 Q CA 1.214 57.005 55.803 -0.020 0.000 0.840 96 Q CB -0.066 28.650 28.738 -0.036 0.000 0.898 96 Q HN 0.446 nan 8.270 nan 0.000 0.424 97 E N 0.489 120.674 120.200 -0.026 0.000 2.208 97 E HA -0.086 4.264 4.350 0.000 0.000 0.193 97 E C 2.061 178.651 176.600 -0.018 0.000 0.988 97 E CA 0.570 56.952 56.400 -0.030 0.000 0.828 97 E CB 0.023 29.701 29.700 -0.036 0.000 0.763 97 E HN 0.368 nan 8.360 nan 0.000 0.478 98 L N 1.144 122.363 121.223 -0.006 0.000 2.027 98 L HA -0.162 4.178 4.340 0.000 0.000 0.206 98 L C 2.090 178.958 176.870 -0.004 0.000 1.074 98 L CA 0.859 55.700 54.840 0.001 0.000 0.745 98 L CB -0.372 41.692 42.059 0.008 0.000 0.898 98 L HN 0.059 nan 8.230 nan 0.000 0.433 99 N N 0.259 118.956 118.700 -0.005 0.000 2.166 99 N HA -0.229 4.511 4.740 0.000 0.000 0.186 99 N C 1.750 177.253 175.510 -0.011 0.000 1.019 99 N CA 1.189 54.236 53.050 -0.006 0.000 0.856 99 N CB -0.201 38.284 38.487 -0.004 0.000 0.993 99 N HN 0.307 nan 8.380 nan 0.000 0.426 100 K N 0.889 121.278 120.400 -0.018 0.000 2.152 100 K HA -0.017 4.303 4.320 0.000 0.000 0.206 100 K C 1.559 178.145 176.600 -0.024 0.000 1.048 100 K CA 1.247 57.520 56.287 -0.024 0.000 0.933 100 K CB -0.016 32.464 32.500 -0.034 0.000 0.721 100 K HN 0.106 nan 8.250 nan 0.000 0.447 101 A N -0.019 122.789 122.820 -0.021 0.000 2.208 101 A HA 0.190 4.510 4.320 0.000 0.000 0.209 101 A C 1.330 178.906 177.584 -0.014 0.000 1.161 101 A CA 0.818 52.843 52.037 -0.020 0.000 0.782 101 A CB -0.334 18.656 19.000 -0.016 0.000 0.816 101 A HN 0.555 nan 8.150 nan 0.000 0.477 102 G N -0.838 107.956 108.800 -0.010 0.000 2.143 102 G HA2 -0.235 3.726 3.960 0.000 0.000 0.248 102 G HA3 -0.235 3.726 3.960 0.000 0.000 0.248 102 G C 0.076 174.974 174.900 -0.003 0.000 0.991 102 G CA 0.405 45.501 45.100 -0.007 0.000 0.689 102 G HN 0.489 nan 8.290 nan 0.000 0.522 103 I N 0.483 121.052 120.570 -0.001 0.000 2.365 103 I HA 0.310 4.480 4.170 0.000 0.000 0.291 103 I C 0.651 176.772 176.117 0.005 0.000 1.004 103 I CA -0.592 60.709 61.300 0.003 0.000 1.311 103 I CB 1.566 39.570 38.000 0.006 0.000 1.401 103 I HN 0.062 nan 8.210 nan 0.000 0.491 104 K N 6.951 127.354 120.400 0.006 0.000 2.264 104 K HA 0.432 4.752 4.320 0.000 0.000 0.277 104 K C -0.952 175.654 176.600 0.010 0.000 1.067 104 K CA -0.434 55.858 56.287 0.008 0.000 0.900 104 K CB 0.692 33.196 32.500 0.006 0.000 1.124 104 K HN 0.433 nan 8.250 nan 0.000 0.469 105 K N 2.749 123.157 120.400 0.013 0.000 2.557 105 K HA 0.171 4.491 4.320 0.000 0.000 0.261 105 K C -1.568 175.042 176.600 0.018 0.000 0.932 105 K CA -0.478 55.818 56.287 0.016 0.000 0.829 105 K CB 1.768 34.279 32.500 0.018 0.000 1.358 105 K HN 0.550 nan 8.250 nan 0.000 0.430 106 Q N 1.427 121.238 119.800 0.018 0.000 2.259 106 Q HA 0.580 4.920 4.340 0.000 0.000 0.246 106 Q C -0.788 175.226 176.000 0.023 0.000 0.920 106 Q CA -1.008 54.807 55.803 0.020 0.000 0.895 106 Q CB 1.807 30.555 28.738 0.018 0.000 1.220 106 Q HN 0.285 nan 8.270 nan 0.000 0.439 107 V N 0.714 120.645 119.914 0.027 0.000 2.709 107 V HA 0.870 4.990 4.120 0.000 0.000 0.308 107 V C -0.953 175.162 176.094 0.034 0.000 1.062 107 V CA -0.753 61.566 62.300 0.032 0.000 0.901 107 V CB 1.797 33.642 31.823 0.035 0.000 1.003 107 V HN 0.850 nan 8.190 nan 0.000 0.425 108 A N 2.382 125.222 122.820 0.034 0.000 2.520 108 A HA 0.818 5.138 4.320 0.000 0.000 0.298 108 A C -0.539 177.067 177.584 0.037 0.000 1.051 108 A CA -0.531 51.527 52.037 0.034 0.000 0.690 108 A CB 1.974 20.989 19.000 0.025 0.000 1.281 108 A HN 0.655 nan 8.150 nan 0.000 0.402 109 T N 1.653 116.231 114.554 0.041 0.000 2.771 109 T HA 0.552 4.902 4.350 0.000 0.000 0.281 109 T C -0.471 174.247 174.700 0.031 0.000 0.982 109 T CA -0.262 61.865 62.100 0.045 0.000 0.978 109 T CB 1.097 69.999 68.868 0.057 0.000 0.930 109 T HN 0.552 nan 8.240 nan 0.000 0.447 110 V N 4.996 124.926 119.914 0.026 0.000 2.417 110 V HA 0.378 4.498 4.120 0.000 0.000 0.291 110 V C 0.265 176.369 176.094 0.017 0.000 1.024 110 V CA -1.006 61.304 62.300 0.018 0.000 0.861 110 V CB 1.456 33.286 31.823 0.012 0.000 0.985 110 V HN 0.774 nan 8.190 nan 0.000 0.436 111 L N 4.181 125.413 121.223 0.016 0.000 2.490 111 L HA 0.282 4.622 4.340 0.000 0.000 0.274 111 L C 0.348 177.229 176.870 0.018 0.000 1.201 111 L CA 0.592 55.440 54.840 0.013 0.000 0.869 111 L CB 0.482 42.548 42.059 0.011 0.000 1.123 111 L HN 0.665 nan 8.230 nan 0.000 0.484 112 T N 2.937 117.497 114.554 0.009 0.000 2.840 112 T HA 0.344 4.694 4.350 0.000 0.000 0.287 112 T C -0.527 174.185 174.700 0.019 0.000 0.991 112 T CA -0.713 61.396 62.100 0.015 0.000 0.964 112 T CB 1.569 70.432 68.868 -0.008 0.000 0.954 112 T HN 0.462 nan 8.240 nan 0.000 0.438 113 Q N 1.946 121.775 119.800 0.049 0.000 2.314 113 Q HA 0.600 4.940 4.340 0.000 0.000 0.259 113 Q C -0.846 175.188 176.000 0.056 0.000 0.951 113 Q CA -0.777 55.050 55.803 0.040 0.000 0.909 113 Q CB 1.968 30.722 28.738 0.026 0.000 1.236 113 Q HN 0.398 nan 8.270 nan 0.000 0.444 114 V N 3.585 123.521 119.914 0.036 0.000 2.370 114 V HA 0.274 4.394 4.120 0.000 0.000 0.283 114 V C -0.045 176.077 176.094 0.046 0.000 1.023 114 V CA -0.772 61.553 62.300 0.041 0.000 0.857 114 V CB 1.630 33.469 31.823 0.026 0.000 0.985 114 V HN 0.526 nan 8.190 nan 0.000 0.443 115 V N 6.232 126.178 119.914 0.054 0.000 2.583 115 V HA 0.514 4.634 4.120 0.000 0.000 0.287 115 V C 0.197 176.328 176.094 0.062 0.000 1.051 115 V CA -0.206 62.126 62.300 0.053 0.000 1.010 115 V CB 1.392 33.247 31.823 0.054 0.000 0.988 115 V HN 0.762 nan 8.190 nan 0.000 0.478 116 V N 0.537 120.501 119.914 0.083 0.000 3.074 116 V HA 0.670 4.790 4.120 0.000 0.000 0.314 116 V C -0.685 175.484 176.094 0.125 0.000 1.117 116 V CA -0.922 61.449 62.300 0.118 0.000 1.014 116 V CB 2.196 34.128 31.823 0.181 0.000 1.057 116 V HN 0.720 nan 8.190 nan 0.000 0.438 117 D N 3.105 123.590 120.400 0.142 0.000 2.280 117 D HA 0.407 5.047 4.640 0.000 0.000 0.243 117 D C -1.512 174.872 176.300 0.141 0.000 1.129 117 D CA -2.021 52.040 54.000 0.101 0.000 0.848 117 D CB 2.222 43.068 40.800 0.077 0.000 1.107 117 D HN 0.490 nan 8.370 nan 0.000 0.471 118 P HA -0.088 nan 4.420 nan 0.000 0.225 118 P C 0.644 177.811 177.300 -0.222 0.000 1.148 118 P CA 0.492 63.377 63.100 -0.359 0.000 0.779 118 P CB 0.288 31.789 31.700 -0.332 0.000 0.780 119 A N -0.733 122.080 122.820 -0.012 0.000 2.275 119 A HA 0.025 4.345 4.320 0.000 0.000 0.212 119 A C 1.027 178.692 177.584 0.136 0.000 1.201 119 A CA -0.141 51.919 52.037 0.039 0.000 0.843 119 A CB -0.827 18.183 19.000 0.016 0.000 0.873 119 A HN 0.069 nan 8.150 nan 0.000 0.492 120 D N 0.922 121.475 120.400 0.255 0.000 2.525 120 D HA -0.024 4.616 4.640 0.000 0.000 0.235 120 D C 1.177 177.592 176.300 0.192 0.000 1.137 120 D CA 0.634 54.765 54.000 0.217 0.000 0.868 120 D CB 0.885 41.822 40.800 0.228 0.000 1.180 120 D HN 0.490 nan 8.370 nan 0.000 0.465 121 E N 3.392 123.642 120.200 0.083 0.000 2.209 121 E HA -0.184 4.166 4.350 0.000 0.000 0.196 121 E C 1.647 178.264 176.600 0.029 0.000 0.993 121 E CA 1.524 57.958 56.400 0.057 0.000 0.819 121 E CB -0.456 29.258 29.700 0.024 0.000 0.745 121 E HN 0.403 nan 8.360 nan 0.000 0.477 122 A N 0.362 123.157 122.820 -0.041 0.000 1.978 122 A HA -0.083 4.237 4.320 0.000 0.000 0.220 122 A C 1.863 179.327 177.584 -0.201 0.000 1.170 122 A CA 1.247 53.188 52.037 -0.159 0.000 0.636 122 A CB -0.972 17.857 19.000 -0.285 0.000 0.810 122 A HN 0.354 nan 8.150 nan 0.000 0.448 123 F N -0.481 119.471 119.950 0.003 0.000 2.451 123 F HA -0.038 4.489 4.527 0.000 0.000 0.299 123 F C 1.876 177.678 175.800 0.003 0.000 1.101 123 F CA 1.339 59.340 58.000 0.001 0.000 1.436 123 F CB 0.148 39.147 39.000 -0.001 0.000 1.074 123 F HN 0.092 nan 8.300 nan 0.000 0.553 124 K N -0.776 119.706 120.400 0.138 0.000 2.353 124 K HA 0.072 4.392 4.320 0.000 0.000 0.195 124 K C 0.107 176.737 176.600 0.050 0.000 1.031 124 K CA 0.156 56.497 56.287 0.090 0.000 1.079 124 K CB 0.256 32.801 32.500 0.075 0.000 0.857 124 K HN 0.036 nan 8.250 nan 0.000 0.535 125 N N 1.396 120.109 118.700 0.023 0.000 2.750 125 N HA 0.166 4.906 4.740 0.000 0.000 0.253 125 N C -2.835 172.660 175.510 -0.026 0.000 1.408 125 N CA -1.573 51.480 53.050 0.005 0.000 0.780 125 N CB 0.965 39.456 38.487 0.006 0.000 1.191 125 N HN -0.149 nan 8.380 nan 0.000 0.511 126 P HA 0.082 nan 4.420 nan 0.000 0.268 126 P C 0.184 177.456 177.300 -0.047 0.000 1.205 126 P CA 0.247 63.312 63.100 -0.059 0.000 0.771 126 P CB 1.609 33.280 31.700 -0.049 0.000 0.858 127 T N -1.727 112.791 114.554 -0.061 0.000 3.046 127 T HA 0.139 4.489 4.350 0.000 0.000 0.270 127 T C 0.521 175.187 174.700 -0.056 0.000 0.920 127 T CA -0.228 61.845 62.100 -0.045 0.000 0.874 127 T CB 0.111 68.963 68.868 -0.027 0.000 1.214 127 T HN 0.121 nan 8.240 nan 0.000 0.536 128 K N 4.137 124.493 120.400 -0.073 0.000 2.285 128 K HA 0.375 4.695 4.320 0.000 0.000 0.286 128 K C -2.739 173.803 176.600 -0.097 0.000 1.072 128 K CA -2.230 54.010 56.287 -0.078 0.000 0.913 128 K CB 1.220 33.673 32.500 -0.078 0.000 1.067 128 K HN 0.321 nan 8.250 nan 0.000 0.479 129 P HA 0.275 nan 4.420 nan 0.000 0.280 129 P C -0.258 176.958 177.300 -0.140 0.000 1.244 129 P CA -0.338 62.679 63.100 -0.138 0.000 0.784 129 P CB 0.726 32.339 31.700 -0.144 0.000 0.913 130 I N -1.922 118.550 120.570 -0.164 0.000 3.191 130 I HA 0.850 5.020 4.170 0.000 0.000 0.313 130 I C 0.079 176.113 176.117 -0.139 0.000 1.193 130 I CA -0.928 60.295 61.300 -0.129 0.000 0.968 130 I CB 1.847 39.788 38.000 -0.100 0.000 1.262 130 I HN 0.678 nan 8.210 nan 0.000 0.456 131 G N 2.337 111.087 108.800 -0.084 0.000 2.782 131 G HA2 -0.084 3.877 3.960 0.000 0.000 0.228 131 G HA3 -0.084 3.877 3.960 0.000 0.000 0.228 131 G C -2.964 171.902 174.900 -0.058 0.000 1.372 131 G CA -0.318 44.755 45.100 -0.045 0.000 0.862 131 G HN 0.770 nan 8.290 nan 0.000 0.547 132 P HA 0.584 nan 4.420 nan 0.000 0.276 132 P C -0.459 176.886 177.300 0.076 0.000 1.252 132 P CA -0.490 62.667 63.100 0.095 0.000 0.802 132 P CB 0.496 32.281 31.700 0.142 0.000 1.035 133 F N 0.308 120.325 119.950 0.111 0.000 2.456 133 F HA 0.273 4.800 4.527 0.000 0.000 0.358 133 F C 0.860 176.754 175.800 0.157 0.000 1.095 133 F CA 0.229 58.314 58.000 0.141 0.000 1.216 133 F CB 0.115 39.176 39.000 0.102 0.000 1.125 133 F HN -0.010 nan 8.300 nan 0.000 0.549 134 L N 2.075 123.510 121.223 0.353 0.000 2.341 134 L HA 0.547 4.887 4.340 0.000 0.000 0.267 134 L C 0.233 177.268 176.870 0.275 0.000 1.009 134 L CA -1.161 53.827 54.840 0.247 0.000 0.819 134 L CB 2.218 44.371 42.059 0.156 0.000 1.323 134 L HN 0.633 nan 8.230 nan 0.000 0.425 135 T N -3.380 111.267 114.554 0.155 0.000 2.813 135 T HA 0.051 4.401 4.350 0.000 0.000 0.297 135 T C 0.916 175.600 174.700 -0.027 0.000 1.036 135 T CA -0.370 61.816 62.100 0.144 0.000 1.044 135 T CB 1.343 70.253 68.868 0.069 0.000 0.993 135 T HN 0.807 nan 8.240 nan 0.000 0.535 136 E N 0.815 120.969 120.200 -0.077 0.000 2.097 136 E HA -0.231 4.119 4.350 0.000 0.000 0.196 136 E C 2.284 178.636 176.600 -0.412 0.000 1.000 136 E CA 1.369 57.468 56.400 -0.501 0.000 0.804 136 E CB -0.601 28.967 29.700 -0.220 0.000 0.740 136 E HN 0.814 nan 8.360 nan 0.000 0.454 137 A N 1.067 123.761 122.820 -0.211 0.000 1.877 137 A HA -0.246 4.074 4.320 0.000 0.000 0.216 137 A C 1.952 179.413 177.584 -0.204 0.000 1.186 137 A CA 1.822 53.752 52.037 -0.178 0.000 0.620 137 A CB -0.604 18.338 19.000 -0.097 0.000 0.822 137 A HN 0.371 nan 8.150 nan 0.000 0.443 138 E N -0.237 119.861 120.200 -0.170 0.000 2.077 138 E HA -0.116 4.234 4.350 0.000 0.000 0.193 138 E C 2.321 178.738 176.600 -0.306 0.000 0.989 138 E CA 0.952 57.254 56.400 -0.163 0.000 0.800 138 E CB -0.308 29.348 29.700 -0.074 0.000 0.746 138 E HN 0.627 nan 8.360 nan 0.000 0.452 139 A N 1.921 124.470 122.820 -0.452 0.000 1.858 139 A HA -0.220 4.100 4.320 0.000 0.000 0.216 139 A C 1.977 179.069 177.584 -0.820 0.000 1.190 139 A CA 1.508 53.033 52.037 -0.853 0.000 0.617 139 A CB -0.347 18.143 19.000 -0.850 0.000 0.827 139 A HN 0.039 nan 8.150 nan 0.000 0.443 140 K N -0.701 119.349 120.400 -0.584 0.000 2.152 140 K HA -0.201 4.119 4.320 0.000 0.000 0.206 140 K C 1.966 178.393 176.600 -0.289 0.000 1.048 140 K CA 1.569 57.614 56.287 -0.403 0.000 0.933 140 K CB -0.075 32.233 32.500 -0.321 0.000 0.721 140 K HN 0.507 nan 8.250 nan 0.000 0.447 141 E N 0.744 120.784 120.200 -0.267 0.000 2.274 141 E HA -0.058 4.292 4.350 0.000 0.000 0.194 141 E C 1.514 178.019 176.600 -0.158 0.000 0.996 141 E CA 0.974 57.270 56.400 -0.172 0.000 0.840 141 E CB 0.074 29.693 29.700 -0.135 0.000 0.772 141 E HN 0.294 nan 8.360 nan 0.000 0.491 142 A N -0.141 122.524 122.820 -0.258 0.000 2.030 142 A HA 0.092 4.412 4.320 0.000 0.000 0.215 142 A C 1.868 179.424 177.584 -0.047 0.000 1.164 142 A CA 0.478 52.421 52.037 -0.157 0.000 0.697 142 A CB -0.245 18.625 19.000 -0.217 0.000 0.827 142 A HN 0.271 nan 8.150 nan 0.000 0.457 143 M N -0.389 119.111 119.600 -0.167 0.000 2.700 143 M HA -0.072 4.408 4.480 0.000 0.000 0.249 143 M C 1.841 178.156 176.300 0.025 0.000 1.082 143 M CA 0.659 55.976 55.300 0.028 0.000 1.077 143 M CB -0.095 32.478 32.600 -0.044 0.000 1.477 143 M HN 0.415 nan 8.290 nan 0.000 0.529 144 Q N 1.233 121.029 119.800 -0.007 0.000 2.167 144 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 144 Q C 1.673 177.687 176.000 0.023 0.000 0.970 144 Q CA 1.597 57.398 55.803 -0.003 0.000 0.855 144 Q CB -0.042 28.685 28.738 -0.018 0.000 0.911 144 Q HN 0.532 nan 8.270 nan 0.000 0.438 145 A N -1.268 121.581 122.820 0.048 0.000 2.327 145 A HA 0.466 4.786 4.320 0.000 0.000 0.228 145 A C 1.309 178.929 177.584 0.060 0.000 1.275 145 A CA 0.597 52.665 52.037 0.051 0.000 0.875 145 A CB -0.751 18.285 19.000 0.059 0.000 0.925 145 A HN 0.517 nan 8.150 nan 0.000 0.493 146 G N -1.735 107.105 108.800 0.066 0.000 2.179 146 G HA2 0.026 3.986 3.960 0.000 0.000 0.260 146 G HA3 0.026 3.986 3.960 0.000 0.000 0.260 146 G C 0.562 175.518 174.900 0.094 0.000 0.977 146 G CA 0.295 45.435 45.100 0.068 0.000 0.641 146 G HN 1.666 nan 8.290 nan 0.000 0.533 147 A N -0.151 122.753 122.820 0.140 0.000 2.445 147 A HA 0.637 4.957 4.320 0.000 0.000 0.242 147 A C 0.475 178.194 177.584 0.224 0.000 1.075 147 A CA 0.405 52.535 52.037 0.154 0.000 0.777 147 A CB 0.272 19.419 19.000 0.245 0.000 1.013 147 A HN 0.838 nan 8.150 nan 0.000 0.493 148 I N 1.355 121.968 120.570 0.071 0.000 2.404 148 I HA 0.447 4.617 4.170 0.000 0.000 0.293 148 I C -0.993 175.137 176.117 0.022 0.000 0.992 148 I CA -0.156 61.225 61.300 0.135 0.000 1.149 148 I CB 1.320 39.358 38.000 0.063 0.000 1.315 148 I HN 0.504 nan 8.210 nan 0.000 0.446 149 F N 5.211 125.225 119.950 0.107 0.000 2.575 149 F HA 0.617 5.144 4.527 0.000 0.000 0.330 149 F C 0.023 176.008 175.800 0.309 0.000 1.056 149 F CA -0.841 57.271 58.000 0.186 0.000 0.964 149 F CB 1.560 40.683 39.000 0.204 0.000 1.258 149 F HN 0.229 nan 8.300 nan 0.000 0.484 150 K N 2.046 122.721 120.400 0.458 0.000 2.513 150 K HA 0.240 4.560 4.320 0.000 0.000 0.251 150 K C -1.205 175.371 176.600 -0.041 0.000 0.939 150 K CA -0.377 56.043 56.287 0.221 0.000 0.793 150 K CB 2.137 34.672 32.500 0.058 0.000 1.241 150 K HN 0.879 nan 8.250 nan 0.000 0.431 151 E N 2.066 121.855 120.200 -0.686 0.000 2.366 151 E HA -0.006 4.344 4.350 0.000 0.000 0.266 151 E C -0.513 175.837 176.600 -0.417 0.000 1.051 151 E CA 0.141 55.913 56.400 -1.047 0.000 0.884 151 E CB 0.903 29.507 29.700 -1.826 0.000 1.006 151 E HN 0.613 nan 8.360 nan 0.000 0.417 152 D N 2.153 122.417 120.400 -0.225 0.000 2.440 152 D HA 0.262 4.902 4.640 0.000 0.000 0.216 152 D C -1.055 175.210 176.300 -0.059 0.000 1.150 152 D CA 0.620 54.589 54.000 -0.051 0.000 0.832 152 D CB 0.151 41.045 40.800 0.158 0.000 0.992 152 D HN 0.668 nan 8.370 nan 0.000 0.502 153 A N -0.538 122.198 122.820 -0.139 0.000 1.563 153 A HA 0.241 4.561 4.320 0.000 0.000 0.268 153 A C 1.518 179.072 177.584 -0.049 0.000 1.078 153 A CA 0.992 52.972 52.037 -0.095 0.000 0.560 153 A CB -1.607 17.350 19.000 -0.071 0.000 1.588 153 A HN 1.117 nan 8.150 nan 0.000 0.222 154 G N 2.108 110.885 108.800 -0.038 0.000 2.245 154 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 154 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 154 G C 0.892 175.766 174.900 -0.042 0.000 0.985 154 G CA 1.414 46.497 45.100 -0.028 0.000 0.625 154 G HN 1.465 nan 8.290 nan 0.000 0.536 155 R N -0.240 120.238 120.500 -0.036 0.000 2.257 155 R HA 0.500 4.840 4.340 0.000 0.000 0.195 155 R C 1.318 177.674 176.300 0.093 0.000 0.921 155 R CA 0.835 56.868 56.100 -0.111 0.000 1.069 155 R CB 0.782 30.945 30.300 -0.228 0.000 1.115 155 R HN 1.409 nan 8.270 nan 0.000 0.571 156 G N 0.237 109.157 108.800 0.199 0.000 2.331 156 G HA2 -0.095 3.865 3.960 0.000 0.000 0.402 156 G HA3 -0.095 3.865 3.960 0.000 0.000 0.402 156 G C -1.920 173.137 174.900 0.261 0.000 1.275 156 G CA -1.009 44.287 45.100 0.326 0.000 1.003 156 G HN 0.077 nan 8.290 nan 0.000 0.500 157 W N 0.549 121.977 121.300 0.212 0.000 2.551 157 W HA 0.838 5.498 4.660 0.000 0.000 0.330 157 W C 0.735 177.350 176.519 0.159 0.000 1.063 157 W CA -0.610 56.842 57.345 0.179 0.000 1.222 157 W CB 1.426 30.988 29.460 0.170 0.000 1.349 157 W HN 0.557 nan 8.180 nan 0.000 0.536 158 R N 1.627 122.295 120.500 0.280 0.000 2.744 158 R HA 0.356 4.696 4.340 0.000 0.000 0.279 158 R C -0.521 175.727 176.300 -0.087 0.000 0.977 158 R CA -1.397 54.723 56.100 0.033 0.000 0.906 158 R CB 2.521 32.643 30.300 -0.298 0.000 1.197 158 R HN 0.388 nan 8.270 nan 0.000 0.463 159 K N 2.085 122.220 120.400 -0.442 0.000 2.401 159 K HA 0.175 4.495 4.320 0.000 0.000 0.278 159 K C -0.323 176.028 176.600 -0.415 0.000 1.018 159 K CA -0.295 55.442 56.287 -0.916 0.000 0.981 159 K CB 0.687 32.651 32.500 -0.894 0.000 0.933 159 K HN 0.439 nan 8.250 nan 0.000 0.477 160 V N 2.317 122.034 119.914 -0.328 0.000 2.581 160 V HA 0.679 4.799 4.120 0.000 0.000 0.303 160 V C -0.219 175.785 176.094 -0.151 0.000 1.041 160 V CA -0.903 61.290 62.300 -0.178 0.000 0.907 160 V CB 1.166 32.929 31.823 -0.100 0.000 0.994 160 V HN 0.589 nan 8.190 nan 0.000 0.442 161 V N 0.712 120.553 119.914 -0.121 0.000 3.074 161 V HA 0.806 4.926 4.120 0.000 0.000 0.314 161 V C -2.866 173.157 176.094 -0.118 0.000 1.117 161 V CA -2.956 59.283 62.300 -0.102 0.000 1.014 161 V CB 1.690 33.460 31.823 -0.088 0.000 1.057 161 V HN 0.738 nan 8.190 nan 0.000 0.438 162 P HA 0.191 nan 4.420 nan 0.000 0.268 162 P C -0.387 176.751 177.300 -0.270 0.000 1.205 162 P CA 0.353 63.274 63.100 -0.299 0.000 0.771 162 P CB 0.766 32.092 31.700 -0.624 0.000 0.858 163 S N 3.143 118.704 115.700 -0.231 0.000 2.060 163 S HA 0.360 4.830 4.470 0.000 0.000 0.156 163 S C -2.439 172.085 174.600 -0.127 0.000 1.690 163 S CA -1.762 56.360 58.200 -0.130 0.000 1.238 163 S CB -0.268 62.905 63.200 -0.045 0.000 1.150 163 S HN 0.229 nan 8.310 nan 0.000 0.437 164 P HA 0.202 nan 4.420 nan 0.000 0.276 164 P C -0.754 176.523 177.300 -0.038 0.000 1.252 164 P CA -0.586 62.417 63.100 -0.162 0.000 0.802 164 P CB 0.636 32.193 31.700 -0.237 0.000 1.035 165 K N 2.232 122.610 120.400 -0.038 0.000 2.322 165 K HA 0.214 4.534 4.320 0.000 0.000 0.283 165 K C -2.027 174.573 176.600 -0.001 0.000 1.042 165 K CA -1.797 54.460 56.287 -0.051 0.000 0.958 165 K CB -0.022 32.419 32.500 -0.097 0.000 0.984 165 K HN 0.310 nan 8.250 nan 0.000 0.473 166 P HA 0.041 nan 4.420 nan 0.000 0.276 166 P C 0.217 177.530 177.300 0.021 0.000 1.253 166 P CA -0.008 63.112 63.100 0.033 0.000 0.766 166 P CB 0.367 32.095 31.700 0.047 0.000 0.845 167 I N -0.692 119.895 120.570 0.030 0.000 3.968 167 I HA 0.418 4.588 4.170 0.000 0.000 0.328 167 I C -0.167 175.967 176.117 0.030 0.000 1.290 167 I CA 0.211 61.525 61.300 0.024 0.000 1.163 167 I CB 0.226 38.242 38.000 0.027 0.000 1.024 167 I HN 0.105 nan 8.210 nan 0.000 0.413 168 D N 0.446 120.868 120.400 0.038 0.000 2.728 168 D HA 0.463 5.103 4.640 0.000 0.000 0.249 168 D C -1.542 174.789 176.300 0.050 0.000 1.225 168 D CA -0.423 53.602 54.000 0.042 0.000 0.748 168 D CB 1.997 42.829 40.800 0.053 0.000 1.326 168 D HN 0.119 nan 8.370 nan 0.000 0.426 169 I N 3.245 123.841 120.570 0.045 0.000 2.420 169 I HA 0.178 4.348 4.170 0.000 0.000 0.282 169 I C 0.799 176.949 176.117 0.056 0.000 1.019 169 I CA -0.635 60.694 61.300 0.047 0.000 1.130 169 I CB 1.585 39.597 38.000 0.020 0.000 1.262 169 I HN 0.560 nan 8.210 nan 0.000 0.454 170 H N 4.476 123.547 119.070 0.002 0.000 2.353 170 H HA -0.185 4.371 4.556 0.000 0.000 0.298 170 H C 1.131 176.460 175.328 0.000 0.000 1.103 170 H CA 2.093 58.142 56.048 0.002 0.000 1.293 170 H CB 0.422 30.185 29.762 0.001 0.000 1.372 170 H HN 0.535 nan 8.280 nan 0.000 0.501 171 E N -0.337 119.834 120.200 -0.049 0.000 2.445 171 E HA 0.217 4.567 4.350 0.000 0.000 0.189 171 E C 1.753 178.310 176.600 -0.072 0.000 1.069 171 E CA 0.445 56.792 56.400 -0.088 0.000 0.871 171 E CB 0.065 29.763 29.700 -0.004 0.000 0.991 171 E HN 0.548 nan 8.360 nan 0.000 0.481 172 A N 1.193 123.973 122.820 -0.066 0.000 1.892 172 A HA -0.270 4.050 4.320 0.000 0.000 0.218 172 A C 1.939 179.496 177.584 -0.044 0.000 1.188 172 A CA 1.479 53.492 52.037 -0.041 0.000 0.631 172 A CB -0.220 18.762 19.000 -0.029 0.000 0.822 172 A HN 0.118 nan 8.150 nan 0.000 0.447 173 E N -0.661 119.500 120.200 -0.065 0.000 2.150 173 E HA -0.106 4.245 4.350 0.000 0.000 0.193 173 E C 2.170 178.745 176.600 -0.042 0.000 0.985 173 E CA 1.559 57.929 56.400 -0.050 0.000 0.814 173 E CB -0.723 28.940 29.700 -0.061 0.000 0.752 173 E HN 0.624 nan 8.360 nan 0.000 0.466 174 T N 1.381 115.904 114.554 -0.051 0.000 2.777 174 T HA -0.049 4.301 4.350 0.000 0.000 0.266 174 T C 2.099 176.787 174.700 -0.020 0.000 1.040 174 T CA 0.776 62.856 62.100 -0.033 0.000 1.141 174 T CB -0.145 68.703 68.868 -0.034 0.000 0.868 174 T HN 0.110 nan 8.240 nan 0.000 0.444 175 I N 1.480 122.038 120.570 -0.020 0.000 2.226 175 I HA -0.185 3.985 4.170 0.000 0.000 0.245 175 I C 2.552 178.664 176.117 -0.008 0.000 1.100 175 I CA 0.878 62.171 61.300 -0.011 0.000 1.374 175 I CB -0.365 37.628 38.000 -0.012 0.000 1.057 175 I HN 0.193 nan 8.210 nan 0.000 0.413 176 N N 0.446 119.140 118.700 -0.011 0.000 2.104 176 N HA -0.151 4.589 4.740 0.000 0.000 0.190 176 N C 1.867 177.376 175.510 -0.003 0.000 1.024 176 N CA 1.889 54.936 53.050 -0.005 0.000 0.853 176 N CB -0.367 38.116 38.487 -0.007 0.000 1.008 176 N HN 0.310 nan 8.380 nan 0.000 0.424 177 T N 2.107 116.657 114.554 -0.007 0.000 2.720 177 T HA -0.036 4.314 4.350 0.000 0.000 0.268 177 T C 2.134 176.834 174.700 -0.000 0.000 1.037 177 T CA 0.690 62.787 62.100 -0.004 0.000 1.144 177 T CB -0.165 68.698 68.868 -0.008 0.000 0.864 177 T HN 0.165 nan 8.240 nan 0.000 0.444 178 L N 0.177 121.400 121.223 0.000 0.000 2.056 178 L HA -0.020 4.320 4.340 0.000 0.000 0.207 178 L C 2.440 179.314 176.870 0.007 0.000 1.078 178 L CA 1.141 55.984 54.840 0.004 0.000 0.749 178 L CB -0.592 41.470 42.059 0.005 0.000 0.901 178 L HN 0.273 nan 8.230 nan 0.000 0.433 179 I N -0.004 120.569 120.570 0.006 0.000 2.208 179 I HA -0.302 3.868 4.170 0.000 0.000 0.245 179 I C 2.290 178.413 176.117 0.011 0.000 1.097 179 I CA 1.445 62.750 61.300 0.009 0.000 1.363 179 I CB -0.306 37.699 38.000 0.009 0.000 1.051 179 I HN 0.198 nan 8.210 nan 0.000 0.413 180 K N 0.583 120.988 120.400 0.008 0.000 2.442 180 K HA -0.070 4.250 4.320 0.000 0.000 0.198 180 K C 0.887 177.492 176.600 0.008 0.000 1.044 180 K CA 0.660 56.952 56.287 0.009 0.000 0.948 180 K CB -0.153 32.351 32.500 0.006 0.000 0.762 180 K HN 0.362 nan 8.250 nan 0.000 0.472 181 N N 1.250 119.955 118.700 0.008 0.000 2.275 181 N HA -0.046 4.694 4.740 0.000 0.000 0.236 181 N C -0.729 174.787 175.510 0.010 0.000 1.154 181 N CA 0.211 53.266 53.050 0.008 0.000 0.866 181 N CB 0.700 39.191 38.487 0.007 0.000 1.093 181 N HN 0.068 nan 8.380 nan 0.000 0.515 182 D N 0.825 121.232 120.400 0.012 0.000 2.772 182 D HA -0.182 4.459 4.640 0.000 0.000 0.233 182 D C -0.711 175.598 176.300 0.016 0.000 1.143 182 D CA 0.605 54.614 54.000 0.015 0.000 0.700 182 D CB -1.390 39.418 40.800 0.014 0.000 1.076 182 D HN 0.386 nan 8.370 nan 0.000 0.430 183 I N 0.847 121.426 120.570 0.015 0.000 2.359 183 I HA 0.293 4.463 4.170 0.000 0.000 0.294 183 I C 1.014 177.142 176.117 0.019 0.000 0.987 183 I CA -1.015 60.294 61.300 0.017 0.000 1.225 183 I CB 1.314 39.323 38.000 0.014 0.000 1.366 183 I HN -0.028 nan 8.210 nan 0.000 0.466 184 I N 5.990 126.573 120.570 0.022 0.000 2.436 184 I HA 0.062 4.232 4.170 0.000 0.000 0.289 184 I C 0.688 176.819 176.117 0.024 0.000 1.083 184 I CA 0.049 61.364 61.300 0.024 0.000 1.372 184 I CB 0.396 38.413 38.000 0.028 0.000 1.408 184 I HN 0.612 nan 8.210 nan 0.000 0.516 185 T N 4.729 119.295 114.554 0.020 0.000 2.902 185 T HA 0.707 5.057 4.350 0.000 0.000 0.283 185 T C -0.370 174.347 174.700 0.027 0.000 1.009 185 T CA -0.716 61.397 62.100 0.021 0.000 1.051 185 T CB 1.842 70.717 68.868 0.011 0.000 0.999 185 T HN 0.318 nan 8.240 nan 0.000 0.474 186 I N 2.818 123.410 120.570 0.038 0.000 2.418 186 I HA 0.534 4.704 4.170 0.000 0.000 0.287 186 I C 0.157 176.298 176.117 0.040 0.000 1.008 186 I CA -0.460 60.876 61.300 0.060 0.000 1.104 186 I CB 1.793 39.852 38.000 0.098 0.000 1.264 186 I HN 1.037 nan 8.210 nan 0.000 0.438 187 S N 2.663 118.365 115.700 0.003 0.000 2.688 187 S HA 0.403 4.873 4.470 0.000 0.000 0.275 187 S C 0.043 174.582 174.600 -0.102 0.000 1.175 187 S CA -0.656 57.525 58.200 -0.031 0.000 0.818 187 S CB 1.712 64.900 63.200 -0.021 0.000 1.157 187 S HN 0.764 nan 8.310 nan 0.000 0.482 188 C N 0.509 119.750 119.300 -0.097 0.000 4.356 188 C HA -0.015 4.445 4.460 0.000 0.000 0.296 188 C C 1.224 176.063 174.990 -0.252 0.000 1.424 188 C CA 0.385 59.326 59.018 -0.128 0.000 2.000 188 C CB -2.555 25.124 27.740 -0.102 0.000 1.262 188 C HN 1.385 nan 8.230 nan 0.000 0.789 189 G N -0.413 108.179 108.800 -0.348 0.000 2.305 189 G HA2 0.469 4.429 3.960 0.000 0.000 0.243 189 G HA3 0.469 4.429 3.960 0.000 0.000 0.243 189 G C 1.110 175.819 174.900 -0.319 0.000 1.288 189 G CA 0.659 45.342 45.100 -0.696 0.000 0.901 189 G HN 2.167 nan 8.290 nan 0.000 0.516 190 G N 0.774 109.407 108.800 -0.278 0.000 2.168 190 G HA2 0.143 4.103 3.960 0.000 0.000 0.257 190 G HA3 0.143 4.103 3.960 0.000 0.000 0.257 190 G C 1.458 176.302 174.900 -0.094 0.000 0.997 190 G CA 1.071 46.111 45.100 -0.099 0.000 0.708 190 G HN 2.603 nan 8.290 nan 0.000 0.520 191 G N -2.068 106.658 108.800 -0.124 0.000 2.175 191 G HA2 0.449 4.409 3.960 0.000 0.000 0.244 191 G HA3 0.449 4.409 3.960 0.000 0.000 0.244 191 G C 1.534 176.400 174.900 -0.056 0.000 0.982 191 G CA 0.690 45.742 45.100 -0.081 0.000 0.641 191 G HN 2.973 nan 8.290 nan 0.000 0.527 192 G N -1.050 107.709 108.800 -0.069 0.000 2.663 192 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 192 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 192 G C -0.259 174.629 174.900 -0.021 0.000 1.246 192 G CA -0.310 44.767 45.100 -0.040 0.000 0.795 192 G HN 1.222 nan 8.290 nan 0.000 0.627 193 I N 2.434 122.998 120.570 -0.011 0.000 2.436 193 I HA 0.215 4.385 4.170 0.000 0.000 0.289 193 I C -1.806 174.315 176.117 0.008 0.000 1.083 193 I CA -1.533 59.765 61.300 -0.003 0.000 1.372 193 I CB 1.137 39.135 38.000 -0.004 0.000 1.408 193 I HN 0.152 nan 8.210 nan 0.000 0.516 194 P HA 0.095 nan 4.420 nan 0.000 0.271 194 P C -0.782 176.542 177.300 0.040 0.000 1.233 194 P CA -0.020 63.103 63.100 0.038 0.000 0.764 194 P CB 0.682 32.411 31.700 0.049 0.000 0.825 195 V N 2.163 122.101 119.914 0.040 0.000 3.078 195 V HA 0.882 5.002 4.120 0.000 0.000 0.311 195 V C -0.416 175.693 176.094 0.026 0.000 1.138 195 V CA -1.235 61.076 62.300 0.018 0.000 1.007 195 V CB 2.239 34.051 31.823 -0.018 0.000 1.045 195 V HN 0.361 nan 8.190 nan 0.000 0.432 196 V N -0.835 119.078 119.914 -0.001 0.000 3.007 196 V HA 1.084 5.204 4.120 0.000 0.000 0.311 196 V C 0.445 176.519 176.094 -0.033 0.000 1.120 196 V CA -0.003 62.289 62.300 -0.013 0.000 0.980 196 V CB 0.823 32.620 31.823 -0.045 0.000 1.033 196 V HN 2.825 nan 8.190 nan 0.000 0.429 197 G N 1.690 110.472 108.800 -0.029 0.000 2.804 197 G HA2 -0.247 3.713 3.960 0.000 0.000 0.230 197 G HA3 -0.247 3.713 3.960 0.000 0.000 0.230 197 G C 0.448 175.330 174.900 -0.030 0.000 1.386 197 G CA 0.984 46.065 45.100 -0.032 0.000 0.875 197 G HN 1.575 nan 8.290 nan 0.000 0.557 198 Q N -0.757 119.026 119.800 -0.027 0.000 2.181 198 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 198 Q C 2.026 178.004 176.000 -0.038 0.000 0.980 198 Q CA 2.381 58.169 55.803 -0.024 0.000 0.862 198 Q CB -0.079 28.649 28.738 -0.018 0.000 0.905 198 Q HN 0.610 nan 8.270 nan 0.000 0.429 199 E N -0.182 119.992 120.200 -0.043 0.000 2.479 199 E HA 0.154 4.504 4.350 0.000 0.000 0.193 199 E C -0.167 176.390 176.600 -0.071 0.000 1.049 199 E CA 0.009 56.378 56.400 -0.051 0.000 0.870 199 E CB 0.253 29.928 29.700 -0.041 0.000 0.944 199 E HN 0.311 nan 8.360 nan 0.000 0.492 200 L N 0.942 122.120 121.223 -0.076 0.000 3.677 200 L HA -0.291 4.049 4.340 0.000 0.000 0.464 200 L C 0.263 177.096 176.870 -0.063 0.000 1.278 200 L CA 0.258 55.045 54.840 -0.087 0.000 0.806 200 L CB -1.290 40.670 42.059 -0.165 0.000 1.610 200 L HN 0.171 nan 8.230 nan 0.000 0.867 201 K N 1.220 121.592 120.400 -0.046 0.000 2.368 201 K HA 0.372 4.692 4.320 0.000 0.000 0.282 201 K C 0.950 177.537 176.600 -0.022 0.000 1.035 201 K CA 0.401 56.667 56.287 -0.036 0.000 0.973 201 K CB 0.850 33.328 32.500 -0.037 0.000 0.957 201 K HN 0.251 nan 8.250 nan 0.000 0.474 202 G N 2.339 111.130 108.800 -0.015 0.000 2.441 202 G HA2 0.354 4.314 3.960 0.000 0.000 0.243 202 G HA3 0.354 4.314 3.960 0.000 0.000 0.243 202 G C -0.541 174.367 174.900 0.015 0.000 1.281 202 G CA -0.439 44.661 45.100 0.001 0.000 0.854 202 G HN 0.546 nan 8.290 nan 0.000 0.560 203 V N -0.077 119.863 119.914 0.043 0.000 2.962 203 V HA 0.625 4.745 4.120 0.000 0.000 0.313 203 V C -0.140 176.008 176.094 0.090 0.000 1.099 203 V CA -1.418 60.928 62.300 0.078 0.000 0.971 203 V CB 2.011 33.920 31.823 0.143 0.000 1.028 203 V HN 0.808 nan 8.190 nan 0.000 0.430 204 E N 1.958 122.213 120.200 0.093 0.000 2.104 204 E HA 0.616 4.966 4.350 0.000 0.000 0.278 204 E C -0.173 176.467 176.600 0.067 0.000 1.127 204 E CA 0.329 56.765 56.400 0.060 0.000 0.897 204 E CB 0.296 30.021 29.700 0.041 0.000 1.043 204 E HN 1.305 nan 8.360 nan 0.000 0.410 205 A N 3.149 125.983 122.820 0.023 0.000 2.586 205 A HA 0.491 4.811 4.320 0.000 0.000 0.291 205 A C -1.616 175.944 177.584 -0.040 0.000 1.062 205 A CA -0.688 51.329 52.037 -0.033 0.000 0.666 205 A CB 1.781 20.752 19.000 -0.049 0.000 1.281 205 A HN 0.306 nan 8.150 nan 0.000 0.421 206 V N 1.817 121.692 119.914 -0.066 0.000 2.380 206 V HA 0.345 4.465 4.120 0.000 0.000 0.286 206 V C -0.440 175.624 176.094 -0.050 0.000 1.015 206 V CA -0.095 62.173 62.300 -0.053 0.000 0.834 206 V CB 1.054 32.842 31.823 -0.059 0.000 1.009 206 V HN 0.674 nan 8.190 nan 0.000 0.428 207 I N 3.183 123.735 120.570 -0.030 0.000 2.496 207 I HA 0.148 4.318 4.170 0.000 0.000 0.285 207 I C 0.665 176.773 176.117 -0.014 0.000 1.080 207 I CA -0.032 61.267 61.300 -0.002 0.000 1.404 207 I CB 0.713 38.721 38.000 0.014 0.000 1.403 207 I HN 0.632 nan 8.210 nan 0.000 0.539 208 D N 5.454 125.861 120.400 0.011 0.000 2.487 208 D HA -0.057 4.583 4.640 0.000 0.000 0.243 208 D C 1.417 177.641 176.300 -0.127 0.000 1.154 208 D CA 0.049 53.972 54.000 -0.128 0.000 0.876 208 D CB 0.852 41.431 40.800 -0.368 0.000 1.161 208 D HN 0.567 nan 8.370 nan 0.000 0.478 209 K N 2.819 123.128 120.400 -0.150 0.000 2.152 209 K HA -0.199 4.122 4.320 0.000 0.000 0.206 209 K C 0.593 177.110 176.600 -0.137 0.000 1.048 209 K CA 1.208 57.419 56.287 -0.127 0.000 0.933 209 K CB 0.097 32.523 32.500 -0.124 0.000 0.721 209 K HN 0.396 nan 8.250 nan 0.000 0.447 210 D N 0.279 120.544 120.400 -0.224 0.000 2.194 210 D HA -0.060 4.580 4.640 0.000 0.000 0.204 210 D C 1.779 178.039 176.300 -0.067 0.000 0.964 210 D CA 0.840 54.718 54.000 -0.202 0.000 0.846 210 D CB -0.130 40.494 40.800 -0.292 0.000 0.962 210 D HN 0.188 nan 8.370 nan 0.000 0.490 211 F N 1.701 121.619 119.950 -0.053 0.000 2.206 211 F HA 0.055 4.582 4.527 0.000 0.000 0.298 211 F C 2.524 178.300 175.800 -0.040 0.000 1.090 211 F CA 0.088 58.065 58.000 -0.038 0.000 1.323 211 F CB -1.140 37.841 39.000 -0.032 0.000 1.028 211 F HN -0.101 nan 8.300 nan 0.000 0.492 212 A N -0.531 122.365 122.820 0.127 0.000 1.902 212 A HA -0.147 4.173 4.320 0.000 0.000 0.217 212 A C 2.448 180.036 177.584 0.007 0.000 1.181 212 A CA 1.985 54.051 52.037 0.048 0.000 0.623 212 A CB -1.065 17.936 19.000 0.001 0.000 0.818 212 A HN 0.301 nan 8.150 nan 0.000 0.443 213 S N -0.551 115.132 115.700 -0.028 0.000 2.382 213 S HA -0.141 4.329 4.470 0.000 0.000 0.228 213 S C 1.987 176.537 174.600 -0.083 0.000 1.027 213 S CA 1.198 59.354 58.200 -0.072 0.000 0.991 213 S CB -0.245 62.892 63.200 -0.106 0.000 0.823 213 S HN 0.646 nan 8.310 nan 0.000 0.469 214 E N 1.615 121.797 120.200 -0.030 0.000 2.106 214 E HA -0.159 4.191 4.350 0.000 0.000 0.192 214 E C 1.995 178.624 176.600 0.049 0.000 0.984 214 E CA 1.086 57.479 56.400 -0.012 0.000 0.806 214 E CB -0.112 29.655 29.700 0.111 0.000 0.750 214 E HN 0.241 nan 8.360 nan 0.000 0.458 215 K N 0.759 121.192 120.400 0.056 0.000 2.057 215 K HA -0.117 4.203 4.320 0.000 0.000 0.206 215 K C 2.253 178.874 176.600 0.036 0.000 1.050 215 K CA 0.873 57.193 56.287 0.054 0.000 0.935 215 K CB -0.699 31.828 32.500 0.045 0.000 0.715 215 K HN 0.152 nan 8.250 nan 0.000 0.439 216 L N 0.473 121.699 121.223 0.005 0.000 2.046 216 L HA -0.012 4.328 4.340 0.000 0.000 0.208 216 L C 2.111 178.977 176.870 -0.007 0.000 1.077 216 L CA 2.191 57.025 54.840 -0.009 0.000 0.747 216 L CB -1.055 40.983 42.059 -0.034 0.000 0.896 216 L HN 0.226 nan 8.230 nan 0.000 0.432 217 A N -0.817 121.975 122.820 -0.047 0.000 1.940 217 A HA -0.252 4.068 4.320 0.000 0.000 0.219 217 A C 2.175 179.854 177.584 0.159 0.000 1.176 217 A CA 2.018 54.018 52.037 -0.062 0.000 0.631 217 A CB -0.638 18.095 19.000 -0.445 0.000 0.814 217 A HN 0.645 nan 8.150 nan 0.000 0.446 218 E N -0.302 120.016 120.200 0.196 0.000 2.047 218 E HA -0.103 4.247 4.350 0.000 0.000 0.191 218 E C 1.957 178.617 176.600 0.100 0.000 0.987 218 E CA 1.075 57.590 56.400 0.191 0.000 0.799 218 E CB -0.284 29.502 29.700 0.143 0.000 0.752 218 E HN 0.625 nan 8.360 nan 0.000 0.449 219 L N 0.841 122.103 121.223 0.064 0.000 2.191 219 L HA -0.114 4.226 4.340 0.000 0.000 0.212 219 L C 2.322 179.210 176.870 0.031 0.000 1.103 219 L CA 0.723 55.585 54.840 0.036 0.000 0.769 219 L CB -0.252 41.819 42.059 0.021 0.000 0.908 219 L HN 0.153 nan 8.230 nan 0.000 0.438 220 V N -4.645 115.290 119.914 0.037 0.000 3.542 220 V HA 0.173 4.293 4.120 0.000 0.000 0.296 220 V C 0.409 176.531 176.094 0.047 0.000 1.364 220 V CA 0.082 62.400 62.300 0.029 0.000 1.118 220 V CB -0.298 31.534 31.823 0.015 0.000 0.972 220 V HN 0.464 nan 8.190 nan 0.000 0.430 221 D N 0.930 121.374 120.400 0.073 0.000 2.697 221 D HA -0.161 4.479 4.640 0.000 0.000 0.238 221 D C 0.414 176.781 176.300 0.111 0.000 1.152 221 D CA 0.879 54.933 54.000 0.089 0.000 0.666 221 D CB -1.014 39.817 40.800 0.051 0.000 1.037 221 D HN 1.142 nan 8.370 nan 0.000 0.423 222 A N 0.623 123.535 122.820 0.154 0.000 2.366 222 A HA 0.311 4.631 4.320 0.000 0.000 0.249 222 A C 1.306 179.038 177.584 0.247 0.000 1.084 222 A CA 0.242 52.362 52.037 0.138 0.000 0.794 222 A CB 0.498 19.520 19.000 0.037 0.000 1.034 222 A HN 0.338 nan 8.150 nan 0.000 0.491 223 D N -0.099 120.403 120.400 0.169 0.000 2.271 223 D HA 0.292 4.932 4.640 0.000 0.000 0.206 223 D C 0.581 177.038 176.300 0.262 0.000 0.967 223 D CA 1.672 55.776 54.000 0.174 0.000 0.867 223 D CB 0.240 41.099 40.800 0.098 0.000 0.960 223 D HN 0.679 nan 8.370 nan 0.000 0.509 224 A N 0.346 123.274 122.820 0.181 0.000 2.572 224 A HA 0.554 4.874 4.320 0.000 0.000 0.295 224 A C -1.836 175.622 177.584 -0.209 0.000 1.072 224 A CA -0.625 51.487 52.037 0.125 0.000 0.691 224 A CB 1.745 20.756 19.000 0.020 0.000 1.291 224 A HN 0.055 nan 8.150 nan 0.000 0.404 225 L N 2.104 123.116 121.223 -0.351 0.000 2.316 225 L HA 0.712 5.052 4.340 0.000 0.000 0.280 225 L C -1.333 175.399 176.870 -0.230 0.000 1.006 225 L CA -0.311 54.237 54.840 -0.487 0.000 0.836 225 L CB 1.488 43.079 42.059 -0.780 0.000 1.221 225 L HN 0.399 nan 8.230 nan 0.000 0.418 226 V N 7.063 126.858 119.914 -0.198 0.000 2.334 226 V HA 0.437 4.557 4.120 0.000 0.000 0.281 226 V C 0.153 176.160 176.094 -0.145 0.000 1.016 226 V CA -0.373 61.834 62.300 -0.155 0.000 0.832 226 V CB 1.255 32.985 31.823 -0.154 0.000 0.999 226 V HN 0.600 nan 8.190 nan 0.000 0.439 227 I N 6.193 126.680 120.570 -0.138 0.000 2.312 227 I HA 0.373 4.543 4.170 0.000 0.000 0.290 227 I C -0.362 175.677 176.117 -0.130 0.000 1.008 227 I CA -0.250 60.972 61.300 -0.131 0.000 1.226 227 I CB 1.099 39.018 38.000 -0.135 0.000 1.371 227 I HN 0.349 nan 8.210 nan 0.000 0.468 228 L N 6.530 127.684 121.223 -0.115 0.000 2.272 228 L HA 0.486 4.826 4.340 0.000 0.000 0.289 228 L C 0.289 177.097 176.870 -0.104 0.000 1.032 228 L CA 0.042 54.812 54.840 -0.117 0.000 0.810 228 L CB 1.481 43.479 42.059 -0.102 0.000 1.205 228 L HN 0.620 nan 8.230 nan 0.000 0.422 229 T N 0.914 115.399 114.554 -0.114 0.000 2.573 229 T HA 0.409 4.759 4.350 0.000 0.000 0.259 229 T C 0.964 175.612 174.700 -0.087 0.000 0.886 229 T CA 0.258 62.300 62.100 -0.097 0.000 1.110 229 T CB 1.433 70.234 68.868 -0.111 0.000 1.421 229 T HN 0.612 nan 8.240 nan 0.000 0.523 230 G N 0.506 109.264 108.800 -0.069 0.000 3.026 230 G HA2 0.400 4.360 3.960 0.000 0.000 0.208 230 G HA3 0.400 4.360 3.960 0.000 0.000 0.208 230 G C 0.172 175.055 174.900 -0.029 0.000 1.169 230 G CA 0.653 45.728 45.100 -0.042 0.000 0.788 230 G HN 0.929 nan 8.290 nan 0.000 0.533 231 V N -4.002 115.877 119.914 -0.058 0.000 2.876 231 V HA 0.502 4.622 4.120 0.000 0.000 0.312 231 V C 0.101 176.148 176.094 -0.078 0.000 1.085 231 V CA -0.944 61.341 62.300 -0.025 0.000 0.945 231 V CB 2.107 33.916 31.823 -0.022 0.000 1.017 231 V HN -0.066 nan 8.190 nan 0.000 0.428 232 D N 0.827 121.201 120.400 -0.043 0.000 2.183 232 D HA 0.086 4.726 4.640 0.000 0.000 0.203 232 D C -0.301 175.699 176.300 -0.500 0.000 0.969 232 D CA 2.114 55.987 54.000 -0.211 0.000 0.842 232 D CB 0.001 40.783 40.800 -0.031 0.000 0.957 232 D HN 0.690 nan 8.370 nan 0.000 0.484 233 Y N -0.963 119.321 120.300 -0.026 0.000 2.534 233 Y HA 0.328 4.878 4.550 0.000 0.000 0.345 233 Y C -0.036 175.843 175.900 -0.035 0.000 1.031 233 Y CA -1.122 56.962 58.100 -0.026 0.000 1.022 233 Y CB 1.499 39.956 38.460 -0.006 0.000 1.292 233 Y HN -0.419 nan 8.280 nan 0.000 0.459 234 V N 1.953 121.923 119.914 0.093 0.000 2.811 234 V HA 0.232 4.352 4.120 0.000 0.000 0.302 234 V C 0.085 176.239 176.094 0.100 0.000 1.063 234 V CA -0.222 62.091 62.300 0.022 0.000 1.088 234 V CB 0.414 32.210 31.823 -0.045 0.000 0.982 234 V HN 0.902 nan 8.190 nan 0.000 0.485 235 C N 4.363 123.723 119.300 0.100 0.000 2.913 235 C HA 0.741 5.201 4.460 0.000 0.000 0.322 235 C C -0.118 174.883 174.990 0.019 0.000 1.292 235 C CA -0.844 58.229 59.018 0.092 0.000 1.649 235 C CB 1.452 29.317 27.740 0.209 0.000 2.139 235 C HN 0.860 nan 8.230 nan 0.000 0.475 236 I N -0.136 120.309 120.570 -0.208 0.000 2.530 236 I HA 0.552 4.723 4.170 0.000 0.000 0.297 236 I C -0.314 175.623 176.117 -0.300 0.000 1.011 236 I CA -0.218 60.708 61.300 -0.624 0.000 1.107 236 I CB 1.184 38.491 38.000 -1.155 0.000 1.285 236 I HN 0.756 nan 8.210 nan 0.000 0.436 237 N N 2.466 121.106 118.700 -0.100 0.000 2.754 237 N HA -0.285 4.455 4.740 0.000 0.000 0.248 237 N C -0.594 174.959 175.510 0.070 0.000 1.093 237 N CA 0.692 53.776 53.050 0.055 0.000 0.699 237 N CB -1.445 37.030 38.487 -0.021 0.000 1.016 237 N HN 0.845 nan 8.380 nan 0.000 0.552 238 Y N 1.165 121.467 120.300 0.002 0.000 2.721 238 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 238 Y C 1.666 177.574 175.900 0.015 0.000 1.211 238 Y CA 1.734 59.842 58.100 0.014 0.000 1.512 238 Y CB -0.114 38.376 38.460 0.049 0.000 1.249 238 Y HN 0.421 nan 8.280 nan 0.000 0.549 239 G N 3.789 112.256 108.800 -0.555 0.000 2.179 239 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 239 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 239 G C 0.187 174.971 174.900 -0.193 0.000 0.977 239 G CA 0.223 45.052 45.100 -0.450 0.000 0.641 239 G HN 0.503 nan 8.290 nan 0.000 0.533 240 K N 0.049 120.378 120.400 -0.118 0.000 2.106 240 K HA 0.476 4.796 4.320 0.000 0.000 0.246 240 K C -1.452 175.112 176.600 -0.061 0.000 0.987 240 K CA -2.006 54.242 56.287 -0.064 0.000 0.904 240 K CB 1.081 33.566 32.500 -0.024 0.000 1.071 240 K HN -0.113 nan 8.250 nan 0.000 0.453 241 P HA -0.154 nan 4.420 nan 0.000 0.218 241 P C 0.218 177.496 177.300 -0.036 0.000 1.148 241 P CA 1.334 64.411 63.100 -0.040 0.000 0.822 241 P CB 0.199 31.881 31.700 -0.030 0.000 0.784 242 D N -1.169 119.211 120.400 -0.033 0.000 2.460 242 D HA -0.010 4.630 4.640 0.000 0.000 0.229 242 D C 0.196 176.469 176.300 -0.046 0.000 1.170 242 D CA -0.221 53.759 54.000 -0.034 0.000 0.827 242 D CB -0.656 40.129 40.800 -0.025 0.000 0.973 242 D HN 0.208 nan 8.370 nan 0.000 0.496 243 E N 1.531 121.703 120.200 -0.047 0.000 2.502 243 E HA -0.053 4.297 4.350 0.000 0.000 0.261 243 E C -0.481 176.088 176.600 -0.051 0.000 0.974 243 E CA 0.250 56.624 56.400 -0.044 0.000 0.936 243 E CB 0.628 30.303 29.700 -0.041 0.000 0.926 243 E HN 0.128 nan 8.360 nan 0.000 0.459 244 K N 4.051 124.410 120.400 -0.069 0.000 2.507 244 K HA 0.172 4.492 4.320 0.000 0.000 0.251 244 K C -1.058 175.502 176.600 -0.068 0.000 0.943 244 K CA -0.585 55.653 56.287 -0.081 0.000 0.794 244 K CB 1.331 33.762 32.500 -0.114 0.000 1.188 244 K HN 0.506 nan 8.250 nan 0.000 0.428 245 Q N 3.624 123.385 119.800 -0.065 0.000 2.288 245 Q HA 0.286 4.626 4.340 0.000 0.000 0.254 245 Q C -0.512 175.458 176.000 -0.050 0.000 0.932 245 Q CA -0.352 55.421 55.803 -0.050 0.000 0.902 245 Q CB 1.325 29.959 28.738 -0.172 0.000 1.203 245 Q HN 0.447 nan 8.270 nan 0.000 0.415 246 L N 2.175 123.426 121.223 0.046 0.000 2.289 246 L HA 0.302 4.643 4.340 0.000 0.000 0.285 246 L C 1.052 178.016 176.870 0.157 0.000 1.049 246 L CA -0.270 54.624 54.840 0.090 0.000 0.804 246 L CB 1.172 43.316 42.059 0.141 0.000 1.195 246 L HN 0.868 nan 8.230 nan 0.000 0.428 247 T N -0.984 113.640 114.554 0.116 0.000 2.947 247 T HA 0.177 4.527 4.350 0.000 0.000 0.180 247 T C 0.608 175.387 174.700 0.131 0.000 0.750 247 T CA -0.469 61.730 62.100 0.165 0.000 1.687 247 T CB 0.026 68.944 68.868 0.083 0.000 2.488 247 T HN 0.365 nan 8.240 nan 0.000 0.417 248 N N 2.653 121.409 118.700 0.093 0.000 2.430 248 N HA 0.473 5.213 4.740 0.000 0.000 0.265 248 N C -0.428 175.129 175.510 0.078 0.000 1.100 248 N CA -0.092 53.003 53.050 0.075 0.000 0.961 248 N CB 1.483 40.003 38.487 0.056 0.000 1.075 248 N HN 0.648 nan 8.380 nan 0.000 0.478 249 V N -0.987 118.973 119.914 0.076 0.000 3.049 249 V HA 0.692 4.812 4.120 0.000 0.000 0.309 249 V C 0.312 176.436 176.094 0.049 0.000 1.148 249 V CA -1.025 61.323 62.300 0.079 0.000 0.990 249 V CB 1.539 33.441 31.823 0.132 0.000 1.039 249 V HN 0.627 nan 8.190 nan 0.000 0.430 250 T N -0.565 114.006 114.554 0.028 0.000 2.912 250 T HA 0.560 4.911 4.350 0.000 0.000 0.280 250 T C 1.025 175.733 174.700 0.013 0.000 0.989 250 T CA 0.026 62.134 62.100 0.013 0.000 0.995 250 T CB 1.572 70.438 68.868 -0.004 0.000 1.077 250 T HN 0.709 nan 8.240 nan 0.000 0.531 251 V N 1.469 121.389 119.914 0.009 0.000 2.332 251 V HA -0.130 3.990 4.120 0.000 0.000 0.248 251 V C 3.135 179.234 176.094 0.008 0.000 1.055 251 V CA 2.389 64.698 62.300 0.016 0.000 1.038 251 V CB -1.645 30.183 31.823 0.008 0.000 0.651 251 V HN 1.078 nan 8.190 nan 0.000 0.450 252 A N -0.275 122.537 122.820 -0.013 0.000 1.908 252 A HA -0.281 4.039 4.320 0.000 0.000 0.218 252 A C 2.164 179.704 177.584 -0.073 0.000 1.181 252 A CA 2.099 54.117 52.037 -0.031 0.000 0.627 252 A CB -0.503 18.475 19.000 -0.036 0.000 0.818 252 A HN 0.655 nan 8.150 nan 0.000 0.445 253 E N -0.168 119.967 120.200 -0.108 0.000 2.051 253 E HA -0.164 4.186 4.350 0.000 0.000 0.192 253 E C 1.991 178.424 176.600 -0.279 0.000 0.991 253 E CA 1.258 57.493 56.400 -0.276 0.000 0.799 253 E CB -0.344 29.220 29.700 -0.228 0.000 0.748 253 E HN 0.630 nan 8.360 nan 0.000 0.449 254 L N 1.193 122.424 121.223 0.012 0.000 2.083 254 L HA -0.191 4.149 4.340 0.000 0.000 0.209 254 L C 2.492 179.526 176.870 0.274 0.000 1.083 254 L CA 0.877 55.880 54.840 0.271 0.000 0.752 254 L CB -0.407 41.778 42.059 0.209 0.000 0.899 254 L HN 0.108 nan 8.230 nan 0.000 0.433 255 E N 0.095 120.366 120.200 0.118 0.000 2.085 255 E HA -0.282 4.068 4.350 0.000 0.000 0.194 255 E C 1.965 178.611 176.600 0.077 0.000 0.994 255 E CA 1.345 57.805 56.400 0.101 0.000 0.801 255 E CB -0.099 29.628 29.700 0.044 0.000 0.743 255 E HN 0.534 nan 8.360 nan 0.000 0.453 256 E N 0.007 120.204 120.200 -0.005 0.000 2.051 256 E HA -0.174 4.176 4.350 0.000 0.000 0.192 256 E C 2.008 178.651 176.600 0.071 0.000 0.991 256 E CA 0.868 57.250 56.400 -0.030 0.000 0.799 256 E CB -0.182 29.430 29.700 -0.148 0.000 0.748 256 E HN 0.398 nan 8.360 nan 0.000 0.449 257 Y N 0.387 120.739 120.300 0.086 0.000 2.274 257 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 257 Y C 2.576 178.352 175.900 -0.206 0.000 1.145 257 Y CA 0.969 59.088 58.100 0.032 0.000 1.203 257 Y CB 0.017 38.509 38.460 0.052 0.000 0.984 257 Y HN 0.051 nan 8.280 nan 0.000 0.533 258 K N 0.207 120.684 120.400 0.129 0.000 2.057 258 K HA -0.204 4.116 4.320 0.000 0.000 0.206 258 K C 1.954 178.555 176.600 0.002 0.000 1.050 258 K CA 1.270 57.615 56.287 0.097 0.000 0.935 258 K CB 0.025 32.708 32.500 0.306 0.000 0.715 258 K HN 0.200 nan 8.250 nan 0.000 0.439 259 Q N -0.203 119.610 119.800 0.022 0.000 2.291 259 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 259 Q C 1.839 177.797 176.000 -0.069 0.000 0.976 259 Q CA 1.292 57.089 55.803 -0.009 0.000 0.875 259 Q CB -0.074 28.667 28.738 0.006 0.000 0.927 259 Q HN 0.411 nan 8.270 nan 0.000 0.450 260 A N -0.227 122.522 122.820 -0.119 0.000 2.119 260 A HA 0.259 4.579 4.320 0.000 0.000 0.216 260 A C 1.492 178.818 177.584 -0.429 0.000 1.152 260 A CA 1.095 52.972 52.037 -0.266 0.000 0.708 260 A CB -0.205 18.611 19.000 -0.306 0.000 0.805 260 A HN 0.414 nan 8.150 nan 0.000 0.460 261 G N -1.551 107.042 108.800 -0.345 0.000 2.149 261 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 261 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 261 G C 0.511 175.213 174.900 -0.330 0.000 1.018 261 G CA 0.460 45.398 45.100 -0.270 0.000 0.728 261 G HN 0.616 nan 8.290 nan 0.000 0.508 262 H N -0.831 118.015 119.070 -0.375 0.000 2.502 262 H HA 0.136 4.692 4.556 0.000 0.000 0.283 262 H C 0.925 176.087 175.328 -0.276 0.000 1.015 262 H CA 0.581 56.373 56.048 -0.427 0.000 1.298 262 H CB 0.119 29.456 29.762 -0.707 0.000 1.411 262 H HN 0.553 nan 8.280 nan 0.000 0.556 263 F N 1.185 121.206 119.950 0.118 0.000 2.313 263 F HA 0.464 4.991 4.527 0.000 0.000 0.369 263 F C 0.688 176.505 175.800 0.028 0.000 1.109 263 F CA -1.135 56.898 58.000 0.053 0.000 1.132 263 F CB 0.770 39.804 39.000 0.056 0.000 1.291 263 F HN -0.069 nan 8.300 nan 0.000 0.496 264 A N 5.352 128.279 122.820 0.179 0.000 2.567 264 A HA 0.249 4.569 4.320 0.000 0.000 0.240 264 A C -2.364 175.270 177.584 0.083 0.000 1.053 264 A CA -1.060 51.039 52.037 0.103 0.000 0.755 264 A CB -0.384 18.667 19.000 0.085 0.000 0.978 264 A HN 0.394 nan 8.150 nan 0.000 0.507 265 P HA 0.310 nan 4.420 nan 0.000 0.269 265 P C 1.250 178.563 177.300 0.021 0.000 1.215 265 P CA 1.454 64.583 63.100 0.048 0.000 0.780 265 P CB 0.798 32.522 31.700 0.040 0.000 0.898 266 G N 1.000 109.801 108.800 0.002 0.000 2.396 266 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 266 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 266 G C 1.134 176.007 174.900 -0.046 0.000 1.069 266 G CA 0.969 46.055 45.100 -0.024 0.000 0.633 266 G HN 0.645 nan 8.290 nan 0.000 0.517 267 S N -1.102 114.578 115.700 -0.033 0.000 2.826 267 S HA 0.510 4.980 4.470 0.000 0.000 0.193 267 S C 2.020 176.570 174.600 -0.084 0.000 0.838 267 S CA 1.412 59.580 58.200 -0.054 0.000 0.844 267 S CB -0.232 62.950 63.200 -0.030 0.000 0.816 267 S HN 0.625 nan 8.310 nan 0.000 0.626 268 M N 1.243 120.803 119.600 -0.067 0.000 2.334 268 M HA 0.386 4.866 4.480 0.000 0.000 0.266 268 M C 1.833 178.076 176.300 -0.095 0.000 1.082 268 M CA 0.665 55.903 55.300 -0.104 0.000 1.141 268 M CB -1.013 31.528 32.600 -0.098 0.000 1.380 268 M HN 0.410 nan 8.290 nan 0.000 0.440 269 L N 1.046 122.275 121.223 0.010 0.000 2.013 269 L HA -0.101 4.239 4.340 0.000 0.000 0.212 269 L C -0.986 175.884 176.870 -0.001 0.000 1.073 269 L CA 2.400 57.276 54.840 0.061 0.000 0.753 269 L CB -1.921 40.209 42.059 0.118 0.000 0.890 269 L HN 0.175 nan 8.230 nan 0.000 0.432 270 P HA -0.171 nan 4.420 nan 0.000 0.216 270 P C 1.316 178.483 177.300 -0.221 0.000 1.150 270 P CA 1.695 64.669 63.100 -0.210 0.000 0.837 270 P CB -0.046 31.386 31.700 -0.448 0.000 0.786 271 K N -0.860 119.419 120.400 -0.201 0.000 2.057 271 K HA -0.073 4.247 4.320 0.000 0.000 0.206 271 K C 1.952 178.471 176.600 -0.134 0.000 1.050 271 K CA 1.106 57.286 56.287 -0.178 0.000 0.935 271 K CB -0.564 31.822 32.500 -0.190 0.000 0.715 271 K HN 0.090 nan 8.250 nan 0.000 0.439 272 I N 2.046 122.507 120.570 -0.182 0.000 2.179 272 I HA -0.214 3.956 4.170 0.000 0.000 0.242 272 I C 2.052 178.153 176.117 -0.026 0.000 1.088 272 I CA 1.627 62.803 61.300 -0.207 0.000 1.357 272 I CB -1.009 36.726 38.000 -0.441 0.000 1.051 272 I HN 0.248 nan 8.210 nan 0.000 0.409 273 E N 1.044 121.287 120.200 0.071 0.000 2.077 273 E HA -0.159 4.191 4.350 0.000 0.000 0.193 273 E C 2.329 179.064 176.600 0.224 0.000 0.989 273 E CA 1.324 57.829 56.400 0.175 0.000 0.800 273 E CB -0.139 29.734 29.700 0.288 0.000 0.746 273 E HN 0.475 nan 8.360 nan 0.000 0.452 274 A N 1.688 124.680 122.820 0.287 0.000 1.902 274 A HA -0.096 4.224 4.320 0.000 0.000 0.217 274 A C 2.422 180.100 177.584 0.158 0.000 1.181 274 A CA 1.642 53.845 52.037 0.278 0.000 0.623 274 A CB -0.619 18.483 19.000 0.171 0.000 0.818 274 A HN 0.286 nan 8.150 nan 0.000 0.443 275 A N 0.022 122.893 122.820 0.084 0.000 1.877 275 A HA -0.094 4.226 4.320 0.000 0.000 0.216 275 A C 2.133 179.786 177.584 0.115 0.000 1.186 275 A CA 1.553 53.640 52.037 0.083 0.000 0.620 275 A CB -0.622 18.382 19.000 0.008 0.000 0.822 275 A HN 0.496 nan 8.150 nan 0.000 0.443 276 I N -0.815 119.804 120.570 0.080 0.000 2.179 276 I HA -0.314 3.856 4.170 0.000 0.000 0.242 276 I C 2.827 178.985 176.117 0.067 0.000 1.088 276 I CA 1.880 63.219 61.300 0.064 0.000 1.357 276 I CB -0.390 37.643 38.000 0.056 0.000 1.051 276 I HN 0.520 nan 8.210 nan 0.000 0.409 277 Q N 0.452 120.305 119.800 0.090 0.000 2.096 277 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 277 Q C 2.219 178.283 176.000 0.106 0.000 0.982 277 Q CA 1.936 57.784 55.803 0.075 0.000 0.850 277 Q CB -0.148 28.633 28.738 0.070 0.000 0.901 277 Q HN 0.436 nan 8.270 nan 0.000 0.422 278 F N -0.163 119.793 119.950 0.009 0.000 2.146 278 F HA -0.140 4.387 4.527 0.000 0.000 0.298 278 F C 1.850 177.648 175.800 -0.004 0.000 1.096 278 F CA 1.046 59.047 58.000 0.002 0.000 1.275 278 F CB -0.312 38.688 39.000 0.000 0.000 1.008 278 F HN -0.099 nan 8.300 nan 0.000 0.480 279 V N 0.196 120.075 119.914 -0.058 0.000 2.594 279 V HA -0.250 3.870 4.120 0.000 0.000 0.253 279 V C 1.863 177.863 176.094 -0.157 0.000 1.069 279 V CA 2.089 64.302 62.300 -0.144 0.000 1.082 279 V CB -0.672 31.138 31.823 -0.022 0.000 0.680 279 V HN 0.350 nan 8.190 nan 0.000 0.469 280 E N 0.170 120.308 120.200 -0.103 0.000 2.474 280 E HA -0.046 4.304 4.350 0.000 0.000 0.194 280 E C 2.222 178.759 176.600 -0.106 0.000 1.041 280 E CA 0.815 57.164 56.400 -0.084 0.000 0.874 280 E CB 0.050 29.726 29.700 -0.041 0.000 0.914 280 E HN 0.763 nan 8.360 nan 0.000 0.498 281 S N 0.212 115.816 115.700 -0.160 0.000 2.383 281 S HA -0.112 4.358 4.470 0.000 0.000 0.227 281 S C 0.974 175.483 174.600 -0.151 0.000 1.026 281 S CA 0.647 58.762 58.200 -0.142 0.000 0.981 281 S CB 0.141 63.250 63.200 -0.151 0.000 0.818 281 S HN 0.097 nan 8.310 nan 0.000 0.472 282 Q N 0.013 119.684 119.800 -0.216 0.000 2.630 282 Q HA 0.454 4.794 4.340 0.000 0.000 0.295 282 Q C -3.112 172.789 176.000 -0.165 0.000 0.944 282 Q CA -2.147 53.559 55.803 -0.161 0.000 0.766 282 Q CB 2.134 30.783 28.738 -0.148 0.000 1.471 282 Q HN 0.176 nan 8.270 nan 0.000 0.416 283 P HA 0.051 nan 4.420 nan 0.000 0.274 283 P C -0.603 176.643 177.300 -0.090 0.000 1.237 283 P CA 0.070 63.117 63.100 -0.088 0.000 0.793 283 P CB 0.422 32.088 31.700 -0.057 0.000 0.977 284 N N -1.127 117.530 118.700 -0.070 0.000 2.735 284 N HA -0.123 4.617 4.740 0.000 0.000 0.248 284 N C -0.467 175.004 175.510 -0.066 0.000 1.083 284 N CA 1.109 54.129 53.050 -0.050 0.000 0.703 284 N CB -0.876 37.593 38.487 -0.029 0.000 1.005 284 N HN 0.500 nan 8.380 nan 0.000 0.550 285 K N 1.070 121.393 120.400 -0.129 0.000 2.182 285 K HA 0.367 4.687 4.320 0.000 0.000 0.262 285 K C 0.317 176.884 176.600 -0.055 0.000 0.957 285 K CA -0.308 55.861 56.287 -0.196 0.000 0.842 285 K CB 2.291 34.407 32.500 -0.641 0.000 1.099 285 K HN 0.288 nan 8.250 nan 0.000 0.438 286 Q N 0.953 120.830 119.800 0.129 0.000 2.365 286 Q HA 0.696 5.036 4.340 0.000 0.000 0.269 286 Q C -1.598 174.562 176.000 0.268 0.000 1.061 286 Q CA -0.763 55.129 55.803 0.147 0.000 0.816 286 Q CB 2.076 30.866 28.738 0.087 0.000 1.325 286 Q HN 0.693 nan 8.270 nan 0.000 0.446 287 A N 4.383 127.305 122.820 0.169 0.000 2.393 287 A HA 0.756 5.076 4.320 0.000 0.000 0.306 287 A C -1.230 176.368 177.584 0.022 0.000 1.050 287 A CA -0.638 51.471 52.037 0.120 0.000 0.724 287 A CB 0.996 20.090 19.000 0.156 0.000 1.248 287 A HN 0.741 nan 8.150 nan 0.000 0.424 288 I N 2.360 122.909 120.570 -0.036 0.000 2.582 288 I HA 0.433 4.603 4.170 0.000 0.000 0.292 288 I C -1.029 175.027 176.117 -0.102 0.000 1.066 288 I CA -0.380 60.880 61.300 -0.066 0.000 1.053 288 I CB 2.172 40.120 38.000 -0.086 0.000 1.241 288 I HN 0.508 nan 8.210 nan 0.000 0.421 289 I N 4.938 125.441 120.570 -0.113 0.000 2.410 289 I HA 0.484 4.654 4.170 0.000 0.000 0.286 289 I C -0.017 175.991 176.117 -0.182 0.000 1.009 289 I CA 0.031 61.247 61.300 -0.141 0.000 1.111 289 I CB 1.972 39.887 38.000 -0.141 0.000 1.262 289 I HN 0.629 nan 8.210 nan 0.000 0.443 290 T N 3.167 117.600 114.554 -0.202 0.000 2.627 290 T HA 0.533 4.883 4.350 0.000 0.000 0.294 290 T C -1.174 173.396 174.700 -0.217 0.000 1.230 290 T CA -0.240 61.700 62.100 -0.267 0.000 1.084 290 T CB 1.464 70.135 68.868 -0.329 0.000 1.693 290 T HN 0.620 nan 8.240 nan 0.000 0.465 291 S N -0.225 115.335 115.700 -0.234 0.000 2.634 291 S HA 0.616 5.086 4.470 0.000 0.000 0.296 291 S C 1.108 175.559 174.600 -0.249 0.000 1.104 291 S CA -0.813 57.264 58.200 -0.205 0.000 0.920 291 S CB 1.127 64.217 63.200 -0.183 0.000 1.111 291 S HN 0.629 nan 8.310 nan 0.000 0.493 292 L N 0.937 121.996 121.223 -0.273 0.000 2.012 292 L HA -0.105 4.235 4.340 0.000 0.000 0.210 292 L C 2.776 179.164 176.870 -0.805 0.000 1.073 292 L CA 1.737 56.333 54.840 -0.405 0.000 0.748 292 L CB -0.603 41.265 42.059 -0.319 0.000 0.891 292 L HN 0.823 nan 8.230 nan 0.000 0.431 293 E N -0.299 119.440 120.200 -0.769 0.000 2.118 293 E HA -0.256 4.094 4.350 0.000 0.000 0.195 293 E C 1.671 178.072 176.600 -0.333 0.000 0.992 293 E CA 1.225 57.205 56.400 -0.702 0.000 0.804 293 E CB -0.190 29.324 29.700 -0.309 0.000 0.741 293 E HN 0.366 nan 8.360 nan 0.000 0.458 294 N N 0.560 119.107 118.700 -0.255 0.000 2.573 294 N HA -0.070 4.670 4.740 0.000 0.000 0.187 294 N C 1.357 176.795 175.510 -0.121 0.000 1.107 294 N CA 0.326 53.281 53.050 -0.159 0.000 0.918 294 N CB 0.035 38.389 38.487 -0.223 0.000 0.966 294 N HN 0.127 nan 8.380 nan 0.000 0.448 295 L N -1.161 119.977 121.223 -0.142 0.000 2.362 295 L HA 0.019 4.359 4.340 0.000 0.000 0.219 295 L C 2.070 178.990 176.870 0.084 0.000 1.134 295 L CA 0.806 55.600 54.840 -0.076 0.000 0.807 295 L CB -0.520 41.509 42.059 -0.049 0.000 0.927 295 L HN 0.259 nan 8.230 nan 0.000 0.447 296 G N -1.256 107.636 108.800 0.153 0.000 2.534 296 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 296 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 296 G C 1.437 176.442 174.900 0.176 0.000 1.128 296 G CA 0.412 45.660 45.100 0.247 0.000 0.784 296 G HN 0.325 nan 8.290 nan 0.000 0.542 297 S N 0.470 116.228 115.700 0.098 0.000 2.597 297 S HA 0.311 4.781 4.470 0.000 0.000 0.224 297 S C 0.924 175.566 174.600 0.070 0.000 0.955 297 S CA -0.373 57.877 58.200 0.083 0.000 0.933 297 S CB -0.071 63.171 63.200 0.070 0.000 0.788 297 S HN 0.321 nan 8.310 nan 0.000 0.488 298 M N 1.699 121.336 119.600 0.062 0.000 2.252 298 M HA 0.031 4.511 4.480 0.000 0.000 0.329 298 M C 0.551 176.896 176.300 0.075 0.000 1.101 298 M CA 0.463 55.774 55.300 0.018 0.000 1.117 298 M CB 0.368 32.896 32.600 -0.119 0.000 1.563 298 M HN 0.011 nan 8.290 nan 0.000 0.445 299 S N 2.240 117.974 115.700 0.058 0.000 2.528 299 S HA 0.553 5.023 4.470 0.000 0.000 0.303 299 S C 0.372 175.012 174.600 0.065 0.000 1.123 299 S CA 0.331 58.569 58.200 0.064 0.000 1.138 299 S CB -0.297 62.935 63.200 0.052 0.000 0.984 299 S HN 1.040 nan 8.310 nan 0.000 0.474 300 G N 5.282 114.131 108.800 0.081 0.000 2.565 300 G HA2 -0.352 3.608 3.960 0.000 0.000 0.295 300 G HA3 -0.352 3.608 3.960 0.000 0.000 0.295 300 G C 0.174 175.121 174.900 0.077 0.000 1.165 300 G CA 0.692 45.836 45.100 0.072 0.000 0.977 300 G HN 0.845 nan 8.290 nan 0.000 0.546 301 D N 1.085 121.518 120.400 0.055 0.000 2.340 301 D HA 0.290 4.930 4.640 0.000 0.000 0.217 301 D C 0.780 177.197 176.300 0.195 0.000 1.081 301 D CA 0.840 54.886 54.000 0.077 0.000 0.842 301 D CB 0.288 41.048 40.800 -0.066 0.000 0.934 301 D HN 0.721 nan 8.370 nan 0.000 0.511 302 E N 1.054 121.314 120.200 0.099 0.000 2.194 302 E HA 0.242 4.592 4.350 0.000 0.000 0.284 302 E C -0.460 176.152 176.600 0.021 0.000 1.035 302 E CA -0.594 55.847 56.400 0.069 0.000 0.836 302 E CB 0.714 30.445 29.700 0.051 0.000 1.070 302 E HN 0.198 nan 8.360 nan 0.000 0.401 303 I N 5.385 125.944 120.570 -0.018 0.000 2.395 303 I HA 0.119 4.289 4.170 0.000 0.000 0.289 303 I C 0.170 176.259 176.117 -0.047 0.000 1.023 303 I CA -0.721 60.538 61.300 -0.069 0.000 1.350 303 I CB 1.129 39.054 38.000 -0.125 0.000 1.409 303 I HN 0.351 nan 8.210 nan 0.000 0.507 304 V N 3.149 123.033 119.914 -0.050 0.000 2.630 304 V HA 1.086 5.206 4.120 0.000 0.000 0.305 304 V C 0.197 176.207 176.094 -0.140 0.000 1.046 304 V CA -0.005 62.287 62.300 -0.014 0.000 0.934 304 V CB 1.088 32.952 31.823 0.068 0.000 1.003 304 V HN 1.029 nan 8.190 nan 0.000 0.451 305 G N 2.089 110.825 108.800 -0.107 0.000 2.373 305 G HA2 0.252 4.212 3.960 0.000 0.000 0.250 305 G HA3 0.252 4.212 3.960 0.000 0.000 0.250 305 G C -0.483 174.408 174.900 -0.015 0.000 1.304 305 G CA -0.136 44.683 45.100 -0.469 0.000 0.948 305 G HN 0.916 nan 8.290 nan 0.000 0.474 306 T N 1.330 115.858 114.554 -0.043 0.000 2.776 306 T HA 0.484 4.835 4.350 0.000 0.000 0.292 306 T C 0.050 174.760 174.700 0.017 0.000 0.921 306 T CA 0.006 62.148 62.100 0.069 0.000 1.038 306 T CB 0.753 69.644 68.868 0.037 0.000 0.910 306 T HN 0.657 nan 8.240 nan 0.000 0.536 307 V N 5.374 125.316 119.914 0.047 0.000 2.350 307 V HA 0.287 4.407 4.120 0.000 0.000 0.276 307 V C 0.295 176.412 176.094 0.038 0.000 1.028 307 V CA -0.768 61.549 62.300 0.029 0.000 0.860 307 V CB 1.245 33.088 31.823 0.033 0.000 0.990 307 V HN 0.609 nan 8.190 nan 0.000 0.453 308 V N 5.179 125.112 119.914 0.032 0.000 2.439 308 V HA 0.644 4.764 4.120 0.000 0.000 0.282 308 V C 0.504 176.619 176.094 0.035 0.000 1.039 308 V CA -0.175 62.147 62.300 0.037 0.000 0.913 308 V CB 1.590 33.435 31.823 0.036 0.000 0.983 308 V HN 1.036 nan 8.190 nan 0.000 0.460 309 T N 1.558 116.128 114.554 0.026 0.000 2.901 309 T HA 0.581 4.931 4.350 0.000 0.000 0.293 309 T C -0.209 174.492 174.700 0.002 0.000 1.084 309 T CA -1.077 61.031 62.100 0.013 0.000 1.008 309 T CB 1.602 70.478 68.868 0.013 0.000 1.170 309 T HN 0.465 nan 8.240 nan 0.000 0.509 310 K N 0.000 120.393 120.400 -0.012 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 -0.019 0.000 0.838 310 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543