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 3abg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VAQISPQYPM FTVPLPIPPV KQPRLTVTNP VNGQEIWYYE VEIKPFTHQV DATA SEQUENCE YPDLGSADLV GYDGMSPGPT FQVPRGVETV VRFINNAEAP NSVHLHGSFS DATA SEQUENCE RAAFDGWAED ITEPGSFKDY YYPNRQSART LWYHDHAMHI TAENAYRGQA DATA SEQUENCE GLYMLTDPAE DALNLPSGYG EFDIPMILTS KQYTANGNLV TTNGELNSFW DATA SEQUENCE GDVIHVNGQP WPFKNVEPRK YRFRFLDAAV SRSFGLYFAD TDAIDTRLPF DATA SEQUENCE KVIASDSGLL EHPADTSLLY ISMAERYEVV FDFSDYAGKT IELRNLGGSI DATA SEQUENCE GGIGTDTDYD NTDKVMRFVV ADDTTQPDTS VVPANLRDVP FPSPTTNTPR DATA SEQUENCE QFRFGRTGPT WTINGVAFAD VQNRLLANVP VGTVERWELI NAGNGWTHPI DATA SEQUENCE HIHLVDFKVI SRTSGNNART VMPYESGLKD VVWLGRRETV VVEAHYAPFP DATA SEQUENCE GVYMFHCHNL IHEDHDMMAA FNATVLPDYG YNATVFVDPM EELWQARPYE DATA SEQUENCE LGEFQAQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 A N 3.195 126.021 122.820 0.011 0.000 2.500 2 A HA 0.841 5.161 4.320 0.000 0.000 0.288 2 A C -0.963 176.634 177.584 0.022 0.000 1.045 2 A CA -0.290 51.758 52.037 0.019 0.000 0.830 2 A CB 2.148 21.159 19.000 0.019 0.000 1.337 2 A HN 0.730 nan 8.150 nan 0.000 0.400 3 Q N 0.646 120.465 119.800 0.032 0.000 2.873 3 Q HA 0.590 4.930 4.340 0.000 0.000 0.297 3 Q C -0.754 175.268 176.000 0.037 0.000 1.064 3 Q CA -0.932 54.889 55.803 0.030 0.000 0.816 3 Q CB 1.283 30.046 28.738 0.040 0.000 1.481 3 Q HN 0.700 nan 8.270 nan 0.000 0.488 4 I N 0.894 121.479 120.570 0.024 0.000 2.668 4 I HA 0.066 4.236 4.170 0.000 0.000 0.285 4 I C 0.235 176.393 176.117 0.069 0.000 1.168 4 I CA 0.953 62.274 61.300 0.034 0.000 1.424 4 I CB -0.025 37.977 38.000 0.002 0.000 1.377 4 I HN 0.245 nan 8.210 nan 0.000 0.560 5 S N 6.592 122.346 115.700 0.091 0.000 2.536 5 S HA 0.656 5.126 4.470 0.000 0.000 0.271 5 S C -2.256 172.436 174.600 0.154 0.000 1.134 5 S CA -0.821 57.452 58.200 0.121 0.000 0.897 5 S CB 1.943 65.211 63.200 0.112 0.000 1.094 5 S HN 0.318 nan 8.310 nan 0.000 0.473 6 P HA 0.356 nan 4.420 nan 0.000 0.337 6 P C -1.055 176.401 177.300 0.261 0.000 1.404 6 P CA -0.133 63.133 63.100 0.277 0.000 0.864 6 P CB 0.293 32.200 31.700 0.345 0.000 2.124 7 Q N -2.493 117.499 119.800 0.320 0.000 3.702 7 Q HA 0.161 4.501 4.340 0.000 0.000 0.133 7 Q C -1.852 174.332 176.000 0.306 0.000 0.640 7 Q CA -0.174 55.804 55.803 0.291 0.000 0.955 7 Q CB -1.253 27.684 28.738 0.331 0.000 1.519 7 Q HN 0.511 nan 8.270 nan 0.000 0.386 8 Y N 1.883 122.175 120.300 -0.014 0.000 2.470 8 Y HA 0.527 5.077 4.550 0.000 0.000 0.341 8 Y C -2.307 173.479 175.900 -0.190 0.000 1.021 8 Y CA -1.779 56.208 58.100 -0.189 0.000 1.025 8 Y CB 2.182 40.575 38.460 -0.113 0.000 1.266 8 Y HN 0.035 nan 8.280 nan 0.000 0.448 9 P HA 0.110 nan 4.420 nan 0.000 0.249 9 P C -0.755 176.197 177.300 -0.581 0.000 1.737 9 P CA 0.416 63.140 63.100 -0.627 0.000 1.128 9 P CB -0.323 31.012 31.700 -0.609 0.000 1.942 10 M N 0.913 120.333 119.600 -0.302 0.000 2.226 10 M HA 0.194 4.675 4.480 0.000 0.000 0.324 10 M C 0.606 176.872 176.300 -0.057 0.000 1.112 10 M CA 0.111 55.274 55.300 -0.228 0.000 1.176 10 M CB -0.307 31.869 32.600 -0.707 0.000 1.430 10 M HN 0.116 nan 8.290 nan 0.000 0.462 11 F N -2.340 117.715 119.950 0.174 0.000 2.884 11 F HA -0.308 4.219 4.527 0.000 0.000 0.294 11 F C 1.642 177.552 175.800 0.183 0.000 0.723 11 F CA 0.779 58.875 58.000 0.161 0.000 1.294 11 F CB -1.975 37.067 39.000 0.071 0.000 1.551 11 F HN 0.846 nan 8.300 nan 0.000 0.363 12 T N -0.937 113.774 114.554 0.262 0.000 2.706 12 T HA 0.082 4.432 4.350 0.000 0.000 0.255 12 T C 0.890 175.849 174.700 0.431 0.000 1.048 12 T CA 1.367 63.604 62.100 0.229 0.000 1.153 12 T CB -0.128 68.786 68.868 0.076 0.000 0.865 12 T HN 0.011 nan 8.240 nan 0.000 0.414 13 V N 4.690 124.787 119.914 0.304 0.000 2.555 13 V HA 0.311 4.431 4.120 0.000 0.000 0.286 13 V C -2.098 173.991 176.094 -0.008 0.000 1.044 13 V CA -1.671 60.749 62.300 0.201 0.000 1.026 13 V CB 0.875 32.766 31.823 0.113 0.000 0.981 13 V HN 0.472 nan 8.190 nan 0.000 0.480 14 P HA 0.057 nan 4.420 nan 0.000 0.270 14 P C -0.413 176.608 177.300 -0.465 0.000 1.223 14 P CA -0.518 61.991 63.100 -0.985 0.000 0.785 14 P CB 0.387 31.680 31.700 -0.678 0.000 0.923 15 L N 4.633 125.589 121.223 -0.445 0.000 2.500 15 L HA 0.233 4.573 4.340 0.000 0.000 0.272 15 L C -2.157 174.589 176.870 -0.207 0.000 1.149 15 L CA -1.581 53.110 54.840 -0.249 0.000 0.897 15 L CB -0.919 41.020 42.059 -0.199 0.000 1.178 15 L HN 0.282 nan 8.230 nan 0.000 0.473 16 P HA 0.189 nan 4.420 nan 0.000 0.270 16 P C -1.106 176.046 177.300 -0.246 0.000 1.227 16 P CA 0.062 63.064 63.100 -0.164 0.000 0.788 16 P CB 0.441 32.067 31.700 -0.123 0.000 0.926 17 I N 0.411 120.779 120.570 -0.336 0.000 2.529 17 I HA 0.238 4.408 4.170 0.000 0.000 0.284 17 I C -2.588 173.177 176.117 -0.588 0.000 1.088 17 I CA -2.665 58.295 61.300 -0.567 0.000 1.062 17 I CB 1.234 38.636 38.000 -0.997 0.000 1.218 17 I HN 0.094 nan 8.210 nan 0.000 0.442 18 P HA 0.162 nan 4.420 nan 0.000 0.260 18 P C -2.449 174.679 177.300 -0.286 0.000 1.185 18 P CA -0.560 62.387 63.100 -0.254 0.000 0.763 18 P CB -0.143 31.460 31.700 -0.160 0.000 0.776 19 P HA 0.025 nan 4.420 nan 0.000 0.276 19 P C 0.075 177.390 177.300 0.026 0.000 1.235 19 P CA -0.230 62.894 63.100 0.039 0.000 0.772 19 P CB 0.472 32.236 31.700 0.107 0.000 0.871 20 V N 3.155 123.103 119.914 0.055 0.000 3.083 20 V HA -0.072 4.049 4.120 0.000 0.000 0.303 20 V C 0.502 176.552 176.094 -0.074 0.000 1.151 20 V CA 0.465 62.758 62.300 -0.012 0.000 1.275 20 V CB 0.220 32.047 31.823 0.006 0.000 0.950 20 V HN 0.425 nan 8.190 nan 0.000 0.506 21 K N 4.733 125.000 120.400 -0.223 0.000 2.248 21 K HA 0.326 4.647 4.320 0.000 0.000 0.281 21 K C -0.441 176.034 176.600 -0.210 0.000 1.054 21 K CA -0.059 56.011 56.287 -0.362 0.000 0.903 21 K CB 0.937 32.833 32.500 -1.007 0.000 1.077 21 K HN 0.715 nan 8.250 nan 0.000 0.474 22 Q N 5.226 124.974 119.800 -0.087 0.000 2.296 22 Q HA 0.326 4.666 4.340 0.000 0.000 0.257 22 Q C -2.179 173.755 176.000 -0.110 0.000 0.942 22 Q CA -2.137 53.639 55.803 -0.045 0.000 0.939 22 Q CB 1.137 29.860 28.738 -0.025 0.000 1.198 22 Q HN 0.525 nan 8.270 nan 0.000 0.429 23 P HA 0.232 nan 4.420 nan 0.000 0.275 23 P C 0.298 177.504 177.300 -0.158 0.000 1.228 23 P CA -0.280 62.434 63.100 -0.643 0.000 0.786 23 P CB 1.277 32.633 31.700 -0.573 0.000 0.927 24 R N 1.830 122.291 120.500 -0.065 0.000 2.075 24 R HA 0.174 4.514 4.340 0.000 0.000 0.220 24 R C 0.389 176.727 176.300 0.064 0.000 1.118 24 R CA 0.514 56.649 56.100 0.059 0.000 0.986 24 R CB -0.082 30.322 30.300 0.172 0.000 0.884 24 R HN 0.396 nan 8.270 nan 0.000 0.439 25 L N 1.841 123.124 121.223 0.101 0.000 2.292 25 L HA 0.254 4.594 4.340 0.000 0.000 0.284 25 L C -0.147 176.681 176.870 -0.069 0.000 1.065 25 L CA -0.444 54.410 54.840 0.023 0.000 0.806 25 L CB 1.866 43.936 42.059 0.019 0.000 1.175 25 L HN 0.069 nan 8.230 nan 0.000 0.431 26 T N 3.576 118.077 114.554 -0.088 0.000 4.578 26 T HA 0.301 4.651 4.350 0.000 0.000 0.236 26 T C 0.122 174.731 174.700 -0.151 0.000 1.038 26 T CA -0.136 61.880 62.100 -0.139 0.000 1.067 26 T CB -0.829 67.980 68.868 -0.098 0.000 1.390 26 T HN 0.454 nan 8.240 nan 0.000 1.076 27 V N -1.526 118.267 119.914 -0.203 0.000 3.258 27 V HA 0.964 5.084 4.120 0.000 0.000 0.299 27 V C -0.492 175.472 176.094 -0.216 0.000 1.376 27 V CA -1.007 61.198 62.300 -0.159 0.000 1.063 27 V CB 2.039 33.820 31.823 -0.070 0.000 1.103 27 V HN 0.330 nan 8.190 nan 0.000 0.451 28 T N -0.776 113.706 114.554 -0.120 0.000 2.786 28 T HA 0.305 4.655 4.350 0.000 0.000 0.316 28 T C 0.490 175.204 174.700 0.023 0.000 1.503 28 T CA 0.179 62.239 62.100 -0.068 0.000 1.019 28 T CB 1.948 70.719 68.868 -0.161 0.000 1.415 28 T HN 1.127 nan 8.240 nan 0.000 0.496 29 N N 1.037 119.787 118.700 0.084 0.000 2.036 29 N HA -0.029 4.711 4.740 0.000 0.000 0.195 29 N C -1.474 174.079 175.510 0.072 0.000 1.037 29 N CA 0.994 54.106 53.050 0.103 0.000 0.855 29 N CB -0.760 37.805 38.487 0.130 0.000 1.033 29 N HN 0.386 nan 8.380 nan 0.000 0.423 30 P HA -0.001 nan 4.420 nan 0.000 0.252 30 P C -0.131 177.181 177.300 0.020 0.000 1.635 30 P CA 0.483 63.605 63.100 0.036 0.000 1.206 30 P CB 0.156 31.872 31.700 0.026 0.000 1.911 31 V N -2.242 117.688 119.914 0.026 0.000 3.071 31 V HA 0.149 4.269 4.120 0.000 0.000 0.244 31 V C 0.642 176.745 176.094 0.017 0.000 1.644 31 V CA 0.024 62.333 62.300 0.014 0.000 1.090 31 V CB -0.476 31.351 31.823 0.007 0.000 0.981 31 V HN 0.239 nan 8.190 nan 0.000 0.422 32 N N 0.864 119.583 118.700 0.032 0.000 2.972 32 N HA -0.151 4.589 4.740 0.000 0.000 0.225 32 N C 0.930 176.451 175.510 0.017 0.000 0.883 32 N CA 1.883 54.952 53.050 0.030 0.000 1.010 32 N CB -1.733 36.765 38.487 0.018 0.000 1.052 32 N HN 0.836 nan 8.380 nan 0.000 0.598 33 G N -0.572 108.235 108.800 0.011 0.000 2.728 33 G HA2 0.245 4.205 3.960 0.000 0.000 0.223 33 G HA3 0.245 4.205 3.960 0.000 0.000 0.223 33 G C 0.331 175.229 174.900 -0.003 0.000 1.379 33 G CA 1.092 46.188 45.100 -0.006 0.000 0.870 33 G HN 0.296 nan 8.290 nan 0.000 0.591 34 Q N 0.659 120.463 119.800 0.007 0.000 3.693 34 Q HA 0.233 4.573 4.340 0.000 0.000 0.226 34 Q C -1.725 174.289 176.000 0.023 0.000 0.757 34 Q CA -0.184 55.628 55.803 0.015 0.000 0.891 34 Q CB 0.097 28.830 28.738 -0.009 0.000 1.561 34 Q HN 0.486 nan 8.270 nan 0.000 0.390 35 E N 1.831 122.057 120.200 0.043 0.000 2.291 35 E HA 0.575 4.925 4.350 0.000 0.000 0.276 35 E C -0.848 175.792 176.600 0.066 0.000 0.896 35 E CA -0.662 55.756 56.400 0.031 0.000 0.774 35 E CB 2.280 31.979 29.700 -0.003 0.000 1.227 35 E HN 0.338 nan 8.360 nan 0.000 0.413 36 I N 0.770 121.389 120.570 0.082 0.000 2.908 36 I HA 0.242 4.412 4.170 0.000 0.000 0.300 36 I C -1.145 175.088 176.117 0.193 0.000 1.385 36 I CA -0.884 60.506 61.300 0.150 0.000 1.004 36 I CB 2.350 40.480 38.000 0.218 0.000 1.309 36 I HN 0.460 nan 8.210 nan 0.000 0.449 37 W N 5.321 126.662 121.300 0.067 0.000 2.419 37 W HA 0.220 4.880 4.660 -0.000 0.000 0.312 37 W C -1.133 175.435 176.519 0.081 0.000 1.323 37 W CA -0.246 57.120 57.345 0.035 0.000 1.293 37 W CB 0.513 30.002 29.460 0.048 0.000 1.324 37 W HN 0.351 nan 8.180 nan 0.000 0.512 38 Y N 6.956 127.368 120.300 0.187 0.000 2.361 38 Y HA 0.369 4.919 4.550 -0.000 0.000 0.337 38 Y C -1.385 174.464 175.900 -0.085 0.000 0.965 38 Y CA -1.097 57.057 58.100 0.091 0.000 1.091 38 Y CB 0.733 39.241 38.460 0.080 0.000 1.182 38 Y HN 0.355 nan 8.280 nan 0.000 0.450 39 Y N 2.507 122.509 120.300 -0.498 0.000 2.719 39 Y HA 0.608 5.158 4.550 0.000 0.000 0.335 39 Y C -0.275 175.169 175.900 -0.760 0.000 1.198 39 Y CA -1.010 56.812 58.100 -0.464 0.000 1.274 39 Y CB 1.355 39.667 38.460 -0.246 0.000 1.500 39 Y HN 0.540 nan 8.280 nan 0.000 0.616 40 E N 0.583 120.631 120.200 -0.254 0.000 2.647 40 E HA 0.288 4.638 4.350 0.000 0.000 0.387 40 E C -2.266 174.242 176.600 -0.152 0.000 0.996 40 E CA -0.098 56.145 56.400 -0.262 0.000 0.735 40 E CB 1.119 30.737 29.700 -0.138 0.000 1.559 40 E HN 0.312 nan 8.360 nan 0.000 0.385 41 V N 3.237 123.008 119.914 -0.239 0.000 2.427 41 V HA 0.305 4.425 4.120 0.000 0.000 0.286 41 V C -0.004 176.135 176.094 0.074 0.000 1.034 41 V CA -0.409 61.841 62.300 -0.084 0.000 0.893 41 V CB 1.681 33.422 31.823 -0.136 0.000 0.982 41 V HN 0.549 nan 8.190 nan 0.000 0.452 42 E N 4.829 125.112 120.200 0.137 0.000 2.156 42 E HA 0.429 4.779 4.350 0.000 0.000 0.279 42 E C -0.999 175.749 176.600 0.247 0.000 0.965 42 E CA -0.674 55.832 56.400 0.177 0.000 0.789 42 E CB 1.190 30.965 29.700 0.125 0.000 1.098 42 E HN 0.612 nan 8.360 nan 0.000 0.397 43 I N 6.045 126.776 120.570 0.270 0.000 2.322 43 I HA 0.144 4.314 4.170 0.000 0.000 0.292 43 I C -0.063 176.151 176.117 0.161 0.000 1.060 43 I CA 0.101 61.545 61.300 0.240 0.000 1.309 43 I CB 0.294 38.438 38.000 0.239 0.000 1.415 43 I HN 0.404 nan 8.210 nan 0.000 0.492 44 K N 6.304 126.796 120.400 0.154 0.000 2.477 44 K HA 0.606 4.926 4.320 0.000 0.000 0.255 44 K C -2.808 173.912 176.600 0.200 0.000 0.952 44 K CA -1.853 54.549 56.287 0.191 0.000 0.826 44 K CB 2.065 34.730 32.500 0.274 0.000 1.331 44 K HN -0.040 nan 8.250 nan 0.000 0.437 45 P HA 0.119 nan 4.420 nan 0.000 0.255 45 P C -0.812 176.561 177.300 0.122 0.000 1.427 45 P CA -0.200 62.961 63.100 0.102 0.000 0.863 45 P CB -0.230 31.487 31.700 0.029 0.000 1.444 46 F N 1.045 121.012 119.950 0.029 0.000 2.589 46 F HA 0.035 4.563 4.527 0.000 0.000 0.352 46 F C 1.779 177.611 175.800 0.054 0.000 1.168 46 F CA 0.478 58.504 58.000 0.044 0.000 1.353 46 F CB 0.314 39.347 39.000 0.056 0.000 1.116 46 F HN -0.101 nan 8.300 nan 0.000 0.608 47 T N -0.470 114.201 114.554 0.194 0.000 2.925 47 T HA 0.474 4.824 4.350 0.000 0.000 0.285 47 T C -1.234 173.607 174.700 0.235 0.000 1.021 47 T CA -0.657 61.537 62.100 0.156 0.000 1.042 47 T CB 1.537 70.445 68.868 0.067 0.000 1.037 47 T HN 0.609 nan 8.240 nan 0.000 0.481 48 H N 1.227 120.348 119.070 0.085 0.000 2.717 48 H HA 0.446 5.002 4.556 0.000 0.000 0.366 48 H C -0.649 174.729 175.328 0.085 0.000 1.132 48 H CA -0.609 55.490 56.048 0.085 0.000 1.180 48 H CB 1.759 31.564 29.762 0.072 0.000 1.678 48 H HN 0.718 nan 8.280 nan 0.000 0.537 49 Q N 5.105 124.740 119.800 -0.275 0.000 2.337 49 Q HA 0.206 4.546 4.340 0.000 0.000 0.255 49 Q C -0.364 175.580 176.000 -0.094 0.000 0.997 49 Q CA -0.446 55.278 55.803 -0.131 0.000 0.925 49 Q CB 0.719 29.385 28.738 -0.120 0.000 1.212 49 Q HN 0.526 nan 8.270 nan 0.000 0.436 50 V N 1.327 121.292 119.914 0.086 0.000 2.627 50 V HA 0.264 4.384 4.120 0.000 0.000 0.239 50 V C 0.529 176.771 176.094 0.247 0.000 1.077 50 V CA 0.240 62.622 62.300 0.137 0.000 1.103 50 V CB -0.773 31.082 31.823 0.053 0.000 0.802 50 V HN 0.597 nan 8.190 nan 0.000 0.482 51 Y N 2.162 122.464 120.300 0.004 0.000 2.477 51 Y HA 0.353 4.903 4.550 0.000 0.000 0.349 51 Y C -1.344 174.604 175.900 0.079 0.000 0.977 51 Y CA -2.175 55.992 58.100 0.111 0.000 1.214 51 Y CB 1.218 39.732 38.460 0.090 0.000 1.124 51 Y HN 0.137 nan 8.280 nan 0.000 0.521 52 P HA -0.252 nan 4.420 nan 0.000 0.221 52 P C 0.272 177.607 177.300 0.059 0.000 1.151 52 P CA 1.750 64.886 63.100 0.061 0.000 0.843 52 P CB 0.361 32.056 31.700 -0.007 0.000 0.778 53 D N -3.315 117.136 120.400 0.085 0.000 2.531 53 D HA 0.076 4.717 4.640 0.000 0.000 0.263 53 D C 1.714 178.070 176.300 0.094 0.000 1.057 53 D CA 0.171 54.215 54.000 0.072 0.000 0.909 53 D CB -0.649 40.184 40.800 0.055 0.000 1.236 53 D HN -0.041 nan 8.370 nan 0.000 0.494 54 L N 1.145 122.456 121.223 0.148 0.000 1.976 54 L HA 0.156 4.496 4.340 0.000 0.000 0.209 54 L C 1.569 178.499 176.870 0.099 0.000 1.071 54 L CA 1.642 56.561 54.840 0.132 0.000 0.746 54 L CB -1.327 40.834 42.059 0.170 0.000 0.890 54 L HN 0.187 nan 8.230 nan 0.000 0.432 55 G N -1.144 107.729 108.800 0.121 0.000 2.939 55 G HA2 -0.114 3.846 3.960 0.000 0.000 0.278 55 G HA3 -0.114 3.846 3.960 0.000 0.000 0.278 55 G C 0.229 175.170 174.900 0.069 0.000 1.487 55 G CA 0.173 45.323 45.100 0.082 0.000 0.935 55 G HN 1.051 nan 8.290 nan 0.000 0.553 56 S N -2.714 113.025 115.700 0.065 0.000 4.185 56 S HA 0.323 4.793 4.470 0.000 0.000 0.461 56 S C 0.176 174.829 174.600 0.089 0.000 0.843 56 S CA 1.021 59.261 58.200 0.066 0.000 1.200 56 S CB -1.525 61.705 63.200 0.049 0.000 0.770 56 S HN 2.579 nan 8.310 nan 0.000 0.598 57 A N 2.780 125.676 122.820 0.127 0.000 2.273 57 A HA 0.577 4.897 4.320 0.000 0.000 0.320 57 A C -0.171 177.481 177.584 0.113 0.000 1.358 57 A CA -0.561 51.567 52.037 0.151 0.000 0.910 57 A CB 0.422 19.578 19.000 0.259 0.000 1.159 57 A HN 0.552 nan 8.150 nan 0.000 0.526 58 D N 2.845 123.286 120.400 0.068 0.000 2.382 58 D HA 0.335 4.975 4.640 0.000 0.000 0.259 58 D C 0.227 176.544 176.300 0.027 0.000 1.224 58 D CA 0.859 54.885 54.000 0.043 0.000 0.894 58 D CB 0.912 41.724 40.800 0.020 0.000 1.127 58 D HN 0.430 nan 8.370 nan 0.000 0.487 59 L N 1.170 122.413 121.223 0.033 0.000 2.211 59 L HA 0.705 5.045 4.340 0.000 0.000 0.259 59 L C -0.422 176.453 176.870 0.008 0.000 1.031 59 L CA -1.254 53.586 54.840 -0.002 0.000 0.877 59 L CB 2.147 44.197 42.059 -0.017 0.000 1.457 59 L HN 0.097 nan 8.230 nan 0.000 0.466 60 V N 0.146 120.046 119.914 -0.023 0.000 2.766 60 V HA 0.767 4.887 4.120 0.000 0.000 0.286 60 V C -0.984 175.060 176.094 -0.083 0.000 1.237 60 V CA 0.216 62.509 62.300 -0.012 0.000 0.934 60 V CB 1.394 33.208 31.823 -0.015 0.000 1.068 60 V HN 0.841 nan 8.190 nan 0.000 0.451 61 G N 4.322 113.087 108.800 -0.058 0.000 2.766 61 G HA2 0.564 4.524 3.960 0.000 0.000 0.288 61 G HA3 0.564 4.524 3.960 0.000 0.000 0.288 61 G C -1.479 173.398 174.900 -0.039 0.000 1.408 61 G CA -0.846 44.163 45.100 -0.152 0.000 0.852 61 G HN 0.702 nan 8.290 nan 0.000 0.487 62 Y N 1.325 121.702 120.300 0.129 0.000 2.680 62 Y HA 0.193 4.743 4.550 0.000 0.000 0.356 62 Y C 0.632 176.622 175.900 0.151 0.000 1.122 62 Y CA 0.140 58.367 58.100 0.211 0.000 1.509 62 Y CB 0.155 38.839 38.460 0.374 0.000 1.245 62 Y HN 0.511 nan 8.280 nan 0.000 0.513 63 D N 2.619 123.167 120.400 0.247 0.000 3.082 63 D HA -0.155 4.486 4.640 0.000 0.000 0.216 63 D C 1.105 177.413 176.300 0.014 0.000 1.114 63 D CA 1.182 55.249 54.000 0.113 0.000 0.886 63 D CB -1.155 39.710 40.800 0.109 0.000 1.096 63 D HN 1.011 nan 8.370 nan 0.000 0.431 64 G N 0.308 109.128 108.800 0.032 0.000 2.153 64 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 64 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 64 G C 0.349 175.242 174.900 -0.012 0.000 0.994 64 G CA 1.234 46.326 45.100 -0.013 0.000 0.698 64 G HN 0.617 nan 8.290 nan 0.000 0.521 65 M N -1.781 117.818 119.600 -0.001 0.000 2.593 65 M HA 0.842 5.322 4.480 0.000 0.000 0.290 65 M C -0.573 175.692 176.300 -0.059 0.000 1.244 65 M CA -0.866 54.411 55.300 -0.038 0.000 0.857 65 M CB 2.418 35.005 32.600 -0.021 0.000 1.738 65 M HN 0.523 nan 8.290 nan 0.000 0.461 66 S N 1.518 117.136 115.700 -0.136 0.000 2.677 66 S HA 0.745 5.215 4.470 0.000 0.000 0.283 66 S C -2.817 171.685 174.600 -0.162 0.000 1.159 66 S CA -0.899 57.214 58.200 -0.146 0.000 1.001 66 S CB 1.518 64.600 63.200 -0.197 0.000 1.032 66 S HN 0.658 nan 8.310 nan 0.000 0.487 67 P HA 0.342 nan 4.420 nan 0.000 0.273 67 P C 0.478 177.782 177.300 0.006 0.000 1.250 67 P CA -0.258 62.801 63.100 -0.069 0.000 0.793 67 P CB 0.158 31.813 31.700 -0.076 0.000 1.011 68 G N 0.400 109.267 108.800 0.113 0.000 2.651 68 G HA2 0.347 4.307 3.960 0.000 0.000 0.260 68 G HA3 0.347 4.307 3.960 0.000 0.000 0.260 68 G C -2.489 172.560 174.900 0.247 0.000 1.216 68 G CA -1.146 44.117 45.100 0.272 0.000 0.913 68 G HN 0.326 nan 8.290 nan 0.000 0.535 69 P HA 0.102 nan 4.420 nan 0.000 0.265 69 P C 0.075 177.546 177.300 0.284 0.000 1.187 69 P CA 0.371 63.584 63.100 0.188 0.000 0.766 69 P CB 0.448 32.216 31.700 0.113 0.000 0.820 70 T N 4.180 118.816 114.554 0.137 0.000 2.817 70 T HA 0.347 4.698 4.350 0.000 0.000 0.293 70 T C 0.110 174.857 174.700 0.078 0.000 0.964 70 T CA 0.091 62.293 62.100 0.170 0.000 1.085 70 T CB -0.210 68.685 68.868 0.044 0.000 0.921 70 T HN 0.067 nan 8.240 nan 0.000 0.502 71 F N 2.071 121.919 119.950 -0.170 0.000 2.377 71 F HA 0.432 4.959 4.527 -0.000 0.000 0.328 71 F C 0.970 176.518 175.800 -0.419 0.000 1.094 71 F CA -0.817 56.904 58.000 -0.464 0.000 1.093 71 F CB 1.052 39.441 39.000 -1.018 0.000 1.214 71 F HN 0.401 nan 8.300 nan 0.000 0.518 72 Q N 1.799 121.436 119.800 -0.271 0.000 2.350 72 Q HA 0.530 4.870 4.340 0.000 0.000 0.255 72 Q C -1.743 174.067 176.000 -0.317 0.000 0.951 72 Q CA -0.584 55.090 55.803 -0.216 0.000 0.751 72 Q CB 2.576 31.272 28.738 -0.071 0.000 1.296 72 Q HN 0.377 nan 8.270 nan 0.000 0.453 73 V N 2.241 121.969 119.914 -0.310 0.000 2.357 73 V HA 0.370 4.490 4.120 0.000 0.000 0.281 73 V C -2.396 173.639 176.094 -0.098 0.000 1.015 73 V CA -2.114 60.002 62.300 -0.307 0.000 0.827 73 V CB 1.084 32.745 31.823 -0.271 0.000 1.018 73 V HN 0.565 nan 8.190 nan 0.000 0.432 74 P HA 0.101 nan 4.420 nan 0.000 0.268 74 P C 0.272 177.624 177.300 0.087 0.000 1.208 74 P CA -0.086 63.043 63.100 0.048 0.000 0.777 74 P CB 0.633 32.399 31.700 0.110 0.000 0.875 75 R N 1.400 121.944 120.500 0.074 0.000 2.863 75 R HA 0.174 4.515 4.340 0.000 0.000 0.273 75 R C 1.528 177.894 176.300 0.110 0.000 1.057 75 R CA 1.387 57.539 56.100 0.087 0.000 1.191 75 R CB -0.616 29.718 30.300 0.057 0.000 1.104 75 R HN 0.816 nan 8.270 nan 0.000 0.519 76 G N 0.588 109.458 108.800 0.118 0.000 2.550 76 G HA2 -0.314 3.647 3.960 0.000 0.000 0.233 76 G HA3 -0.314 3.647 3.960 0.000 0.000 0.233 76 G C 0.055 175.042 174.900 0.146 0.000 1.170 76 G CA 0.233 45.404 45.100 0.119 0.000 0.693 76 G HN 0.625 nan 8.290 nan 0.000 0.512 77 V N 3.096 123.123 119.914 0.188 0.000 2.508 77 V HA 0.478 4.598 4.120 0.000 0.000 0.281 77 V C 0.548 176.775 176.094 0.222 0.000 1.041 77 V CA -0.569 61.881 62.300 0.251 0.000 1.016 77 V CB 1.091 33.188 31.823 0.456 0.000 0.984 77 V HN 0.394 nan 8.190 nan 0.000 0.478 78 E N 4.162 124.463 120.200 0.169 0.000 2.398 78 E HA 0.258 4.608 4.350 0.000 0.000 0.263 78 E C -0.117 176.538 176.600 0.092 0.000 1.046 78 E CA 0.213 56.632 56.400 0.031 0.000 0.908 78 E CB 1.154 30.815 29.700 -0.064 0.000 0.963 78 E HN 0.752 nan 8.360 nan 0.000 0.431 79 T N 0.924 115.461 114.554 -0.030 0.000 2.900 79 T HA 0.488 4.838 4.350 0.000 0.000 0.295 79 T C -1.034 173.620 174.700 -0.076 0.000 1.044 79 T CA -0.555 61.626 62.100 0.136 0.000 0.995 79 T CB 1.451 70.521 68.868 0.336 0.000 1.072 79 T HN 0.124 nan 8.240 nan 0.000 0.473 80 V N 3.278 123.249 119.914 0.095 0.000 2.567 80 V HA 0.476 4.597 4.120 0.000 0.000 0.298 80 V C -0.685 175.408 176.094 -0.000 0.000 1.047 80 V CA -0.758 61.552 62.300 0.016 0.000 0.880 80 V CB 1.890 33.860 31.823 0.245 0.000 1.009 80 V HN 0.695 nan 8.190 nan 0.000 0.429 81 V N 4.981 124.830 119.914 -0.107 0.000 2.417 81 V HA 0.533 4.653 4.120 0.000 0.000 0.291 81 V C 0.292 176.198 176.094 -0.314 0.000 1.024 81 V CA -0.810 61.309 62.300 -0.302 0.000 0.861 81 V CB 1.974 33.475 31.823 -0.537 0.000 0.985 81 V HN 0.695 nan 8.190 nan 0.000 0.436 82 R N 3.993 124.256 120.500 -0.395 0.000 2.308 82 R HA 0.289 4.629 4.340 0.000 0.000 0.325 82 R C -1.109 175.052 176.300 -0.232 0.000 1.161 82 R CA -0.342 55.642 56.100 -0.195 0.000 1.022 82 R CB -0.133 30.086 30.300 -0.134 0.000 1.091 82 R HN 0.497 nan 8.270 nan 0.000 0.497 83 F N 5.008 125.006 119.950 0.081 0.000 2.464 83 F HA 0.201 4.728 4.527 0.000 0.000 0.353 83 F C 0.819 176.671 175.800 0.088 0.000 1.191 83 F CA -0.474 57.584 58.000 0.096 0.000 1.147 83 F CB 0.104 39.192 39.000 0.146 0.000 1.294 83 F HN 0.257 nan 8.300 nan 0.000 0.583 84 I N 2.689 123.368 120.570 0.181 0.000 2.692 84 I HA -0.054 4.117 4.170 0.000 0.000 0.284 84 I C 0.400 176.625 176.117 0.180 0.000 1.159 84 I CA 0.324 61.709 61.300 0.141 0.000 1.423 84 I CB 0.317 38.379 38.000 0.104 0.000 1.380 84 I HN 0.495 nan 8.210 nan 0.000 0.580 85 N N 4.600 123.380 118.700 0.132 0.000 2.476 85 N HA 0.284 5.024 4.740 0.000 0.000 0.257 85 N C -0.427 175.140 175.510 0.096 0.000 0.970 85 N CA -0.303 52.818 53.050 0.119 0.000 0.938 85 N CB 0.405 38.942 38.487 0.085 0.000 1.144 85 N HN 0.650 nan 8.380 nan 0.000 0.500 86 N N 3.298 122.060 118.700 0.104 0.000 2.622 86 N HA 0.197 4.937 4.740 0.000 0.000 0.304 86 N C -0.762 174.798 175.510 0.084 0.000 1.844 86 N CA -0.139 52.964 53.050 0.089 0.000 0.886 86 N CB 0.718 39.263 38.487 0.096 0.000 1.366 86 N HN 0.509 nan 8.380 nan 0.000 0.491 87 A N 0.997 123.859 122.820 0.070 0.000 3.770 87 A HA 0.450 4.771 4.320 0.000 0.000 0.186 87 A C 0.728 178.333 177.584 0.034 0.000 1.796 87 A CA 0.400 52.469 52.037 0.054 0.000 1.822 87 A CB 0.280 19.305 19.000 0.043 0.000 1.392 87 A HN 0.392 nan 8.150 nan 0.000 0.461 88 E N -1.846 118.367 120.200 0.021 0.000 2.653 88 E HA 0.486 4.836 4.350 0.000 0.000 0.218 88 E C -0.285 176.319 176.600 0.006 0.000 0.911 88 E CA 0.443 56.850 56.400 0.012 0.000 1.355 88 E CB 1.258 30.960 29.700 0.004 0.000 1.314 88 E HN 0.672 nan 8.360 nan 0.000 0.686 89 A N 1.461 124.284 122.820 0.004 0.000 2.556 89 A HA 0.688 5.008 4.320 0.000 0.000 0.294 89 A C -2.842 174.742 177.584 0.000 0.000 1.091 89 A CA -1.668 50.368 52.037 -0.002 0.000 0.704 89 A CB 0.841 19.834 19.000 -0.012 0.000 1.300 89 A HN -0.178 nan 8.150 nan 0.000 0.406 90 P HA 0.223 nan 4.420 nan 0.000 0.271 90 P C -0.928 176.370 177.300 -0.002 0.000 1.233 90 P CA -0.187 62.910 63.100 -0.006 0.000 0.789 90 P CB 0.401 32.094 31.700 -0.012 0.000 0.951 91 N N -0.906 117.799 118.700 0.007 0.000 2.329 91 N HA 0.400 5.141 4.740 0.000 0.000 0.282 91 N C -1.746 173.781 175.510 0.028 0.000 1.198 91 N CA -0.655 52.406 53.050 0.018 0.000 0.790 91 N CB 2.037 40.553 38.487 0.049 0.000 1.579 91 N HN 0.220 nan 8.380 nan 0.000 0.475 92 S N 1.445 117.160 115.700 0.025 0.000 2.571 92 S HA 0.260 4.730 4.470 0.000 0.000 0.238 92 S C -1.025 173.559 174.600 -0.026 0.000 1.153 92 S CA -0.546 57.692 58.200 0.063 0.000 1.141 92 S CB -0.101 63.145 63.200 0.076 0.000 1.133 92 S HN 0.419 nan 8.310 nan 0.000 0.464 93 V N 5.430 125.208 119.914 -0.226 0.000 2.529 93 V HA 0.221 4.341 4.120 0.000 0.000 0.292 93 V C 0.409 176.190 176.094 -0.522 0.000 1.028 93 V CA -0.019 61.949 62.300 -0.554 0.000 1.074 93 V CB 0.064 31.090 31.823 -1.328 0.000 0.958 93 V HN 0.887 nan 8.190 nan 0.000 0.481 94 H N 5.151 123.877 119.070 -0.573 0.000 2.459 94 H HA 0.427 4.983 4.556 0.000 0.000 0.332 94 H C -0.525 174.413 175.328 -0.651 0.000 1.094 94 H CA -0.824 54.885 56.048 -0.565 0.000 1.224 94 H CB 1.283 30.755 29.762 -0.483 0.000 1.449 94 H HN 0.542 nan 8.280 nan 0.000 0.484 95 L N 6.931 127.472 121.223 -1.138 0.000 2.352 95 L HA 0.144 4.484 4.340 0.000 0.000 0.272 95 L C -0.535 175.833 176.870 -0.836 0.000 1.109 95 L CA -0.226 54.033 54.840 -0.968 0.000 0.952 95 L CB -1.145 40.173 42.059 -1.235 0.000 1.314 95 L HN 0.883 nan 8.230 nan 0.000 0.427 96 H N 4.023 122.790 119.070 -0.506 0.000 3.082 96 H HA 0.339 4.896 4.556 0.000 0.000 0.275 96 H C 1.145 176.480 175.328 0.011 0.000 1.032 96 H CA 1.389 57.419 56.048 -0.031 0.000 1.477 96 H CB 0.399 30.124 29.762 -0.062 0.000 1.520 96 H HN 0.883 nan 8.280 nan 0.000 0.521 97 G N 3.133 111.985 108.800 0.087 0.000 2.154 97 G HA2 -0.238 3.722 3.960 0.000 0.000 0.186 97 G HA3 -0.238 3.722 3.960 0.000 0.000 0.186 97 G C 0.011 174.905 174.900 -0.009 0.000 1.000 97 G CA 0.031 45.190 45.100 0.099 0.000 0.664 97 G HN 0.746 nan 8.290 nan 0.000 0.513 98 S N 0.393 116.064 115.700 -0.048 0.000 2.475 98 S HA 0.627 5.097 4.470 0.000 0.000 0.298 98 S C 0.653 175.423 174.600 0.283 0.000 1.119 98 S CA -0.561 57.675 58.200 0.059 0.000 1.085 98 S CB 0.212 63.352 63.200 -0.099 0.000 1.028 98 S HN 1.186 nan 8.310 nan 0.000 0.489 99 F N 2.844 122.853 119.950 0.097 0.000 2.859 99 F HA 0.494 5.021 4.527 0.000 0.000 0.315 99 F C 0.581 176.632 175.800 0.417 0.000 1.207 99 F CA -1.550 56.570 58.000 0.202 0.000 1.370 99 F CB -2.178 36.897 39.000 0.126 0.000 1.314 99 F HN 0.269 nan 8.300 nan 0.000 0.555 100 S N 1.189 117.164 115.700 0.458 0.000 2.572 100 S HA 0.159 4.630 4.470 0.000 0.000 0.262 100 S C 0.789 175.647 174.600 0.429 0.000 1.375 100 S CA -0.328 58.121 58.200 0.415 0.000 0.996 100 S CB 0.389 63.878 63.200 0.480 0.000 0.892 100 S HN 0.485 nan 8.310 nan 0.000 0.562 101 R N 0.759 121.490 120.500 0.385 0.000 2.726 101 R HA 0.396 4.736 4.340 0.000 0.000 0.272 101 R C 1.397 177.853 176.300 0.260 0.000 1.097 101 R CA 0.410 56.684 56.100 0.291 0.000 1.198 101 R CB -0.283 30.265 30.300 0.414 0.000 1.114 101 R HN 0.649 nan 8.270 nan 0.000 0.550 102 A N 0.748 123.549 122.820 -0.030 0.000 1.969 102 A HA -0.065 4.255 4.320 0.000 0.000 0.218 102 A C 1.853 179.325 177.584 -0.187 0.000 1.169 102 A CA 1.755 53.594 52.037 -0.329 0.000 0.635 102 A CB -0.795 17.846 19.000 -0.599 0.000 0.810 102 A HN 0.698 nan 8.150 nan 0.000 0.445 103 A N -1.840 120.811 122.820 -0.280 0.000 2.123 103 A HA 0.334 4.654 4.320 0.000 0.000 0.214 103 A C 1.340 178.738 177.584 -0.310 0.000 1.152 103 A CA 0.596 52.397 52.037 -0.394 0.000 0.728 103 A CB -0.407 18.211 19.000 -0.637 0.000 0.814 103 A HN 0.423 nan 8.150 nan 0.000 0.464 104 F N -0.863 119.213 119.950 0.210 0.000 2.727 104 F HA 0.172 4.699 4.527 0.000 0.000 0.302 104 F C 1.329 177.448 175.800 0.533 0.000 1.097 104 F CA -0.074 58.169 58.000 0.406 0.000 1.330 104 F CB 0.104 39.289 39.000 0.309 0.000 1.084 104 F HN 0.178 nan 8.300 nan 0.000 0.578 105 D N 0.053 120.743 120.400 0.483 0.000 2.328 105 D HA 0.136 4.776 4.640 0.000 0.000 0.226 105 D C 1.771 178.294 176.300 0.371 0.000 1.066 105 D CA 0.743 54.988 54.000 0.408 0.000 0.861 105 D CB -0.111 40.989 40.800 0.499 0.000 0.912 105 D HN 0.257 nan 8.370 nan 0.000 0.521 106 G N 0.908 109.923 108.800 0.359 0.000 2.198 106 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 106 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 106 G C 0.245 175.230 174.900 0.142 0.000 1.042 106 G CA -0.015 45.224 45.100 0.231 0.000 0.791 106 G HN 0.415 nan 8.290 nan 0.000 0.502 107 W N -0.213 121.091 121.300 0.007 0.000 2.571 107 W HA 0.097 4.757 4.660 0.000 0.000 0.334 107 W C 1.081 177.574 176.519 -0.043 0.000 1.141 107 W CA 0.476 57.781 57.345 -0.068 0.000 1.299 107 W CB 0.407 29.824 29.460 -0.071 0.000 1.154 107 W HN 0.603 nan 8.180 nan 0.000 0.563 108 A N 3.957 126.323 122.820 -0.756 0.000 2.178 108 A HA -0.202 4.118 4.320 0.000 0.000 0.218 108 A C 1.682 179.062 177.584 -0.340 0.000 1.157 108 A CA 1.856 53.629 52.037 -0.441 0.000 0.689 108 A CB -0.203 18.481 19.000 -0.527 0.000 0.787 108 A HN 0.809 nan 8.150 nan 0.000 0.465 109 E N -0.767 119.216 120.200 -0.361 0.000 2.372 109 E HA -0.005 4.345 4.350 0.000 0.000 0.201 109 E C 0.042 176.743 176.600 0.168 0.000 0.938 109 E CA -0.228 56.174 56.400 0.003 0.000 0.944 109 E CB 0.068 29.867 29.700 0.166 0.000 0.937 109 E HN 0.531 nan 8.360 nan 0.000 0.495 110 D N 1.960 122.557 120.400 0.328 0.000 2.359 110 D HA 0.021 4.661 4.640 0.000 0.000 0.273 110 D C -0.510 175.843 176.300 0.089 0.000 1.362 110 D CA 0.617 54.728 54.000 0.184 0.000 1.010 110 D CB -0.013 40.914 40.800 0.213 0.000 1.090 110 D HN 0.058 nan 8.370 nan 0.000 0.521 111 I N 1.619 122.191 120.570 0.003 0.000 3.239 111 I HA 0.329 4.499 4.170 0.000 0.000 0.314 111 I C -0.515 175.535 176.117 -0.112 0.000 1.126 111 I CA -0.541 60.744 61.300 -0.024 0.000 0.973 111 I CB 2.546 40.533 38.000 -0.023 0.000 1.252 111 I HN 0.130 nan 8.210 nan 0.000 0.463 112 T N 2.623 117.131 114.554 -0.078 0.000 2.991 112 T HA 0.376 4.726 4.350 0.000 0.000 0.303 112 T C -0.699 173.964 174.700 -0.062 0.000 1.015 112 T CA -0.792 61.241 62.100 -0.113 0.000 1.007 112 T CB 1.615 70.462 68.868 -0.035 0.000 1.034 112 T HN 0.431 nan 8.240 nan 0.000 0.446 113 E N 3.246 123.400 120.200 -0.077 0.000 4.111 113 E HA 0.263 4.613 4.350 0.000 0.000 0.312 113 E C -1.842 174.758 176.600 -0.000 0.000 1.208 113 E CA -1.714 54.672 56.400 -0.023 0.000 1.785 113 E CB -0.550 29.142 29.700 -0.013 0.000 1.660 113 E HN 0.256 nan 8.360 nan 0.000 0.734 114 P HA -0.003 nan 4.420 nan 0.000 0.261 114 P C 0.605 177.926 177.300 0.035 0.000 1.297 114 P CA 0.414 63.536 63.100 0.036 0.000 0.757 114 P CB -0.503 31.222 31.700 0.043 0.000 1.149 115 G N 1.066 109.868 108.800 0.004 0.000 2.527 115 G HA2 0.183 4.143 3.960 0.000 0.000 0.279 115 G HA3 0.183 4.143 3.960 0.000 0.000 0.279 115 G C 0.582 175.497 174.900 0.025 0.000 1.374 115 G CA 0.161 45.266 45.100 0.008 0.000 1.053 115 G HN 0.240 nan 8.290 nan 0.000 0.539 116 S N -1.842 113.925 115.700 0.112 0.000 3.009 116 S HA 0.307 4.777 4.470 0.000 0.000 0.254 116 S C -0.215 174.532 174.600 0.245 0.000 1.004 116 S CA -0.377 57.922 58.200 0.166 0.000 1.119 116 S CB -0.016 63.297 63.200 0.188 0.000 1.075 116 S HN 1.136 nan 8.310 nan 0.000 0.618 117 F N -0.561 119.358 119.950 -0.052 0.000 2.824 117 F HA 0.805 5.332 4.527 0.000 0.000 0.368 117 F C -0.819 174.926 175.800 -0.092 0.000 1.398 117 F CA -1.031 56.919 58.000 -0.082 0.000 1.142 117 F CB 0.088 39.041 39.000 -0.078 0.000 1.997 117 F HN -0.037 nan 8.300 nan 0.000 0.598 118 K N 1.520 121.819 120.400 -0.168 0.000 2.604 118 K HA 0.379 4.700 4.320 0.000 0.000 0.313 118 K C -1.956 174.456 176.600 -0.314 0.000 1.206 118 K CA -0.217 55.932 56.287 -0.231 0.000 1.059 118 K CB 1.045 33.399 32.500 -0.243 0.000 1.363 118 K HN 0.481 nan 8.250 nan 0.000 0.494 119 D N 1.493 121.640 120.400 -0.421 0.000 2.654 119 D HA 0.224 4.864 4.640 0.000 0.000 0.231 119 D C -1.085 175.060 176.300 -0.258 0.000 1.239 119 D CA -0.491 53.258 54.000 -0.419 0.000 0.790 119 D CB 1.491 42.276 40.800 -0.024 0.000 1.480 119 D HN 0.138 nan 8.370 nan 0.000 0.442 120 Y N 0.291 120.671 120.300 0.134 0.000 2.457 120 Y HA 0.469 5.019 4.550 0.000 0.000 0.333 120 Y C -0.430 175.109 175.900 -0.602 0.000 1.119 120 Y CA -0.882 57.168 58.100 -0.084 0.000 1.143 120 Y CB 1.182 39.526 38.460 -0.194 0.000 1.230 120 Y HN 0.306 nan 8.280 nan 0.000 0.469 121 Y N 2.748 122.398 120.300 -1.083 0.000 2.445 121 Y HA 0.464 5.014 4.550 0.000 0.000 0.332 121 Y C -1.882 173.607 175.900 -0.686 0.000 1.037 121 Y CA -1.306 56.229 58.100 -0.942 0.000 1.296 121 Y CB 0.173 37.944 38.460 -1.149 0.000 1.099 121 Y HN 0.526 nan 8.280 nan 0.000 0.496 122 Y N 6.976 127.083 120.300 -0.322 0.000 2.335 122 Y HA 0.392 4.942 4.550 0.000 0.000 0.323 122 Y C -1.776 174.025 175.900 -0.165 0.000 1.224 122 Y CA -2.760 55.250 58.100 -0.151 0.000 1.241 122 Y CB 0.714 39.110 38.460 -0.106 0.000 1.235 122 Y HN 0.431 nan 8.280 nan 0.000 0.492 123 P HA -0.045 nan 4.420 nan 0.000 0.216 123 P C -0.487 176.961 177.300 0.247 0.000 1.156 123 P CA 0.971 64.197 63.100 0.210 0.000 0.855 123 P CB 0.353 32.241 31.700 0.312 0.000 0.786 124 N N -0.615 118.264 118.700 0.298 0.000 2.758 124 N HA -0.137 4.603 4.740 0.000 0.000 0.248 124 N C -0.385 175.249 175.510 0.207 0.000 1.076 124 N CA 0.653 53.846 53.050 0.239 0.000 0.696 124 N CB -1.408 37.203 38.487 0.208 0.000 0.979 124 N HN 0.415 nan 8.380 nan 0.000 0.550 125 R N -1.076 119.576 120.500 0.253 0.000 2.698 125 R HA 0.287 4.627 4.340 0.000 0.000 0.422 125 R C 0.115 176.414 176.300 -0.002 0.000 1.073 125 R CA -0.278 55.922 56.100 0.167 0.000 1.054 125 R CB 0.553 30.999 30.300 0.244 0.000 1.373 125 R HN 0.270 nan 8.270 nan 0.000 0.593 126 Q N 0.506 120.244 119.800 -0.103 0.000 2.990 126 Q HA 0.447 4.787 4.340 0.000 0.000 0.255 126 Q C -0.411 175.521 176.000 -0.113 0.000 1.040 126 Q CA -0.951 54.717 55.803 -0.226 0.000 0.897 126 Q CB 1.414 29.910 28.738 -0.403 0.000 1.429 126 Q HN 0.109 nan 8.270 nan 0.000 0.497 127 S N 0.921 116.548 115.700 -0.121 0.000 2.560 127 S HA 0.182 4.653 4.470 0.000 0.000 0.284 127 S C -0.376 174.202 174.600 -0.037 0.000 1.327 127 S CA -0.445 57.713 58.200 -0.071 0.000 1.055 127 S CB 0.528 63.685 63.200 -0.073 0.000 0.868 127 S HN 0.567 nan 8.310 nan 0.000 0.506 128 A N 3.811 126.620 122.820 -0.019 0.000 2.537 128 A HA 0.392 4.712 4.320 0.000 0.000 0.260 128 A C 0.648 178.237 177.584 0.008 0.000 1.082 128 A CA -0.032 52.005 52.037 0.000 0.000 0.765 128 A CB -0.393 18.607 19.000 -0.000 0.000 1.019 128 A HN 0.858 nan 8.150 nan 0.000 0.507 129 R N 0.693 121.207 120.500 0.023 0.000 2.664 129 R HA 0.503 4.843 4.340 0.000 0.000 0.266 129 R C -1.390 174.942 176.300 0.052 0.000 1.046 129 R CA -0.688 55.429 56.100 0.028 0.000 0.885 129 R CB 0.629 30.937 30.300 0.014 0.000 1.254 129 R HN 0.260 nan 8.270 nan 0.000 0.465 130 T N 3.548 118.128 114.554 0.043 0.000 2.782 130 T HA 0.312 4.663 4.350 0.000 0.000 0.298 130 T C -0.064 174.691 174.700 0.093 0.000 0.944 130 T CA -0.315 61.818 62.100 0.055 0.000 1.001 130 T CB -0.111 68.756 68.868 -0.002 0.000 0.932 130 T HN 0.234 nan 8.240 nan 0.000 0.524 131 L N 3.759 125.082 121.223 0.166 0.000 2.416 131 L HA 0.772 5.112 4.340 0.000 0.000 0.263 131 L C 0.042 177.116 176.870 0.341 0.000 1.065 131 L CA -0.799 54.168 54.840 0.212 0.000 0.798 131 L CB 0.589 42.669 42.059 0.036 0.000 1.267 131 L HN 0.635 nan 8.230 nan 0.000 0.467 132 W N 0.042 121.343 121.300 0.002 0.000 3.042 132 W HA 0.625 5.285 4.660 -0.000 0.000 0.342 132 W C -1.883 174.681 176.519 0.075 0.000 1.240 132 W CA -1.729 55.631 57.345 0.024 0.000 1.166 132 W CB 0.404 29.825 29.460 -0.065 0.000 1.469 132 W HN 0.545 nan 8.180 nan 0.000 0.579 133 Y N 0.191 120.442 120.300 -0.082 0.000 2.512 133 Y HA 0.786 5.336 4.550 0.000 0.000 0.348 133 Y C -0.736 175.076 175.900 -0.147 0.000 0.990 133 Y CA -1.299 56.561 58.100 -0.399 0.000 1.033 133 Y CB 1.726 39.867 38.460 -0.533 0.000 1.259 133 Y HN 0.717 nan 8.280 nan 0.000 0.461 134 H N -1.455 117.485 119.070 -0.217 0.000 2.967 134 H HA 0.413 4.970 4.556 0.000 0.000 0.318 134 H C -1.856 173.470 175.328 -0.003 0.000 1.375 134 H CA -1.289 54.700 56.048 -0.098 0.000 1.132 134 H CB 1.119 30.633 29.762 -0.412 0.000 1.848 134 H HN 0.681 nan 8.280 nan 0.000 0.524 135 D N -0.703 119.753 120.400 0.093 0.000 2.382 135 D HA 0.053 4.693 4.640 0.000 0.000 0.240 135 D C 0.029 176.348 176.300 0.032 0.000 1.146 135 D CA 0.317 54.331 54.000 0.023 0.000 0.897 135 D CB 0.492 41.284 40.800 -0.014 0.000 1.197 135 D HN 0.719 nan 8.370 nan 0.000 0.432 136 H N 1.170 120.188 119.070 -0.086 0.000 2.865 136 H HA 0.334 4.890 4.556 0.000 0.000 0.247 136 H C -0.943 174.295 175.328 -0.149 0.000 1.181 136 H CA -0.331 55.651 56.048 -0.110 0.000 0.975 136 H CB 0.335 30.034 29.762 -0.104 0.000 1.899 136 H HN 0.425 nan 8.280 nan 0.000 0.651 137 A N 1.552 124.343 122.820 -0.048 0.000 2.450 137 A HA 0.206 4.526 4.320 0.000 0.000 0.255 137 A C 0.713 178.211 177.584 -0.143 0.000 1.096 137 A CA -0.297 51.697 52.037 -0.072 0.000 0.778 137 A CB -0.018 18.953 19.000 -0.048 0.000 1.031 137 A HN 0.536 nan 8.150 nan 0.000 0.494 138 M N 2.995 122.489 119.600 -0.177 0.000 2.303 138 M HA 0.112 4.592 4.480 0.000 0.000 0.350 138 M C 0.340 176.513 176.300 -0.212 0.000 1.518 138 M CA 1.097 56.210 55.300 -0.312 0.000 1.070 138 M CB -0.656 31.742 32.600 -0.336 0.000 1.910 138 M HN 1.014 nan 8.290 nan 0.000 0.458 139 H N 2.680 121.681 119.070 -0.114 0.000 3.237 139 H HA -0.192 4.364 4.556 0.000 0.000 0.231 139 H C 0.296 175.579 175.328 -0.076 0.000 1.148 139 H CA 1.273 57.279 56.048 -0.070 0.000 1.155 139 H CB -1.900 27.851 29.762 -0.018 0.000 1.210 139 H HN 0.826 nan 8.280 nan 0.000 0.317 140 I N -5.047 115.499 120.570 -0.039 0.000 4.051 140 I HA 0.234 4.404 4.170 0.000 0.000 0.333 140 I C 0.911 176.964 176.117 -0.107 0.000 1.399 140 I CA -0.056 61.208 61.300 -0.060 0.000 1.087 140 I CB 0.768 38.746 38.000 -0.036 0.000 1.625 140 I HN -0.034 nan 8.210 nan 0.000 0.617 141 T N 1.213 115.671 114.554 -0.160 0.000 2.951 141 T HA 0.092 4.442 4.350 0.000 0.000 0.268 141 T C 2.012 176.619 174.700 -0.154 0.000 1.073 141 T CA 1.744 63.733 62.100 -0.185 0.000 1.134 141 T CB 0.127 68.803 68.868 -0.319 0.000 0.884 141 T HN 0.598 nan 8.240 nan 0.000 0.479 142 A N 1.282 123.999 122.820 -0.171 0.000 1.872 142 A HA 0.001 4.321 4.320 0.000 0.000 0.214 142 A C 2.207 179.711 177.584 -0.133 0.000 1.187 142 A CA 1.452 53.391 52.037 -0.162 0.000 0.614 142 A CB -0.395 18.468 19.000 -0.229 0.000 0.826 142 A HN 0.383 nan 8.150 nan 0.000 0.442 143 E N 0.339 120.451 120.200 -0.148 0.000 2.112 143 E HA -0.089 4.261 4.350 0.000 0.000 0.190 143 E C 1.737 178.304 176.600 -0.055 0.000 0.979 143 E CA 1.115 57.445 56.400 -0.117 0.000 0.814 143 E CB -0.251 29.362 29.700 -0.145 0.000 0.762 143 E HN 0.499 nan 8.360 nan 0.000 0.460 144 N N 0.156 118.812 118.700 -0.073 0.000 2.149 144 N HA -0.140 4.600 4.740 0.000 0.000 0.188 144 N C 1.403 176.862 175.510 -0.086 0.000 1.019 144 N CA 1.573 54.577 53.050 -0.078 0.000 0.857 144 N CB -0.418 38.023 38.487 -0.076 0.000 0.997 144 N HN 0.281 nan 8.380 nan 0.000 0.426 145 A N -0.729 122.059 122.820 -0.054 0.000 1.930 145 A HA -0.076 4.244 4.320 0.000 0.000 0.215 145 A C 2.099 179.658 177.584 -0.041 0.000 1.176 145 A CA 0.629 52.646 52.037 -0.033 0.000 0.632 145 A CB -0.828 18.182 19.000 0.016 0.000 0.819 145 A HN 0.391 nan 8.150 nan 0.000 0.445 146 Y N 0.602 120.802 120.300 -0.167 0.000 2.181 146 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 146 Y C 2.303 178.079 175.900 -0.208 0.000 1.146 146 Y CA 1.987 59.960 58.100 -0.210 0.000 1.164 146 Y CB -0.118 38.163 38.460 -0.298 0.000 0.982 146 Y HN 0.209 nan 8.280 nan 0.000 0.515 147 R N -0.884 119.562 120.500 -0.091 0.000 2.313 147 R HA 0.123 4.463 4.340 0.000 0.000 0.199 147 R C 1.206 177.395 176.300 -0.185 0.000 0.958 147 R CA 0.786 56.798 56.100 -0.147 0.000 1.047 147 R CB 0.057 30.322 30.300 -0.058 0.000 0.955 147 R HN 0.607 nan 8.270 nan 0.000 0.481 148 G N -0.334 108.343 108.800 -0.205 0.000 3.033 148 G HA2 -0.189 3.771 3.960 0.000 0.000 0.208 148 G HA3 -0.189 3.771 3.960 0.000 0.000 0.208 148 G C -0.126 174.622 174.900 -0.254 0.000 1.006 148 G CA -0.719 44.253 45.100 -0.214 0.000 0.808 148 G HN 0.233 nan 8.290 nan 0.000 0.499 149 Q N 1.282 120.877 119.800 -0.342 0.000 2.580 149 Q HA 0.541 4.881 4.340 0.000 0.000 0.232 149 Q C 0.092 175.952 176.000 -0.234 0.000 1.326 149 Q CA 0.700 56.103 55.803 -0.665 0.000 0.887 149 Q CB 0.285 28.619 28.738 -0.674 0.000 1.617 149 Q HN 0.881 nan 8.270 nan 0.000 0.554 150 A N 1.063 123.853 122.820 -0.050 0.000 2.582 150 A HA 0.828 5.148 4.320 0.000 0.000 0.297 150 A C -0.656 176.904 177.584 -0.040 0.000 1.059 150 A CA -0.123 51.977 52.037 0.105 0.000 0.705 150 A CB 1.692 20.809 19.000 0.195 0.000 1.279 150 A HN 0.540 nan 8.150 nan 0.000 0.404 151 G N 0.307 108.909 108.800 -0.330 0.000 2.559 151 G HA2 0.561 4.521 3.960 0.000 0.000 0.291 151 G HA3 0.561 4.521 3.960 0.000 0.000 0.291 151 G C -1.390 173.374 174.900 -0.228 0.000 1.424 151 G CA -0.691 44.183 45.100 -0.376 0.000 0.786 151 G HN 0.738 nan 8.290 nan 0.000 0.485 152 L N -0.387 120.899 121.223 0.105 0.000 2.468 152 L HA 0.715 5.055 4.340 0.000 0.000 0.254 152 L C -0.781 176.376 176.870 0.479 0.000 1.171 152 L CA -0.291 54.691 54.840 0.236 0.000 0.809 152 L CB 1.366 43.494 42.059 0.115 0.000 1.155 152 L HN 0.728 nan 8.230 nan 0.000 0.473 153 Y N 1.262 121.668 120.300 0.176 0.000 2.168 153 Y HA 0.227 4.777 4.550 0.000 0.000 0.313 153 Y C -1.272 174.654 175.900 0.044 0.000 1.290 153 Y CA -0.801 57.357 58.100 0.096 0.000 1.410 153 Y CB 0.640 39.039 38.460 -0.102 0.000 1.306 153 Y HN 0.482 nan 8.280 nan 0.000 0.384 154 M N 6.869 126.499 119.600 0.049 0.000 2.294 154 M HA 0.407 4.887 4.480 0.000 0.000 0.335 154 M C -1.221 175.105 176.300 0.044 0.000 1.079 154 M CA -1.138 54.207 55.300 0.074 0.000 0.982 154 M CB 1.602 34.220 32.600 0.029 0.000 1.651 154 M HN 0.525 nan 8.290 nan 0.000 0.437 155 L N 3.324 124.609 121.223 0.104 0.000 2.371 155 L HA 0.571 4.911 4.340 0.000 0.000 0.272 155 L C 0.340 177.226 176.870 0.027 0.000 1.124 155 L CA 0.561 55.444 54.840 0.071 0.000 0.816 155 L CB 1.323 43.426 42.059 0.074 0.000 1.129 155 L HN 0.882 nan 8.230 nan 0.000 0.448 156 T N -0.617 113.944 114.554 0.011 0.000 2.864 156 T HA 0.690 5.040 4.350 0.000 0.000 0.289 156 T C -1.260 173.439 174.700 -0.001 0.000 1.082 156 T CA -0.775 61.323 62.100 -0.004 0.000 1.009 156 T CB 1.970 70.823 68.868 -0.026 0.000 1.234 156 T HN 0.411 nan 8.240 nan 0.000 0.526 157 D N 0.565 120.957 120.400 -0.012 0.000 2.312 157 D HA 0.377 5.017 4.640 0.000 0.000 0.229 157 D C -2.393 173.895 176.300 -0.020 0.000 1.337 157 D CA -1.465 52.529 54.000 -0.009 0.000 0.964 157 D CB 1.759 42.555 40.800 -0.007 0.000 1.456 157 D HN 0.181 nan 8.370 nan 0.000 0.547 158 P HA -0.009 nan 4.420 nan 0.000 0.229 158 P C 0.899 178.185 177.300 -0.023 0.000 1.150 158 P CA 0.681 63.761 63.100 -0.035 0.000 0.765 158 P CB 0.387 32.067 31.700 -0.033 0.000 0.783 159 A N 0.216 123.027 122.820 -0.015 0.000 1.898 159 A HA -0.122 4.198 4.320 0.000 0.000 0.214 159 A C 1.978 179.555 177.584 -0.012 0.000 1.183 159 A CA 1.156 53.186 52.037 -0.011 0.000 0.622 159 A CB -0.505 18.490 19.000 -0.008 0.000 0.824 159 A HN 0.089 nan 8.150 nan 0.000 0.444 160 E N 0.134 120.327 120.200 -0.013 0.000 2.318 160 E HA -0.092 4.258 4.350 0.000 0.000 0.193 160 E C 1.054 177.648 176.600 -0.010 0.000 0.998 160 E CA 0.950 57.344 56.400 -0.010 0.000 0.859 160 E CB -0.611 29.083 29.700 -0.010 0.000 0.812 160 E HN 0.678 nan 8.360 nan 0.000 0.492 161 D N 1.643 122.032 120.400 -0.018 0.000 2.389 161 D HA -0.106 4.534 4.640 0.000 0.000 0.221 161 D C 1.618 177.905 176.300 -0.021 0.000 0.974 161 D CA 0.916 54.900 54.000 -0.026 0.000 0.923 161 D CB -0.041 40.728 40.800 -0.051 0.000 0.892 161 D HN 0.123 nan 8.370 nan 0.000 0.518 162 A N -0.276 122.536 122.820 -0.015 0.000 2.178 162 A HA 0.012 4.332 4.320 0.000 0.000 0.218 162 A C 1.128 178.710 177.584 -0.004 0.000 1.157 162 A CA 0.402 52.433 52.037 -0.010 0.000 0.689 162 A CB -0.365 18.631 19.000 -0.007 0.000 0.787 162 A HN 0.368 nan 8.150 nan 0.000 0.465 163 L N -0.339 120.884 121.223 0.000 0.000 2.334 163 L HA 0.195 4.535 4.340 0.000 0.000 0.277 163 L C 0.899 177.773 176.870 0.006 0.000 1.075 163 L CA -0.630 54.215 54.840 0.007 0.000 0.804 163 L CB 0.943 43.011 42.059 0.016 0.000 1.174 163 L HN 0.176 nan 8.230 nan 0.000 0.438 164 N N 2.813 121.517 118.700 0.006 0.000 2.413 164 N HA 0.075 4.815 4.740 0.000 0.000 0.207 164 N C 0.025 175.539 175.510 0.006 0.000 1.206 164 N CA -0.085 52.967 53.050 0.003 0.000 0.832 164 N CB -0.348 38.138 38.487 -0.002 0.000 1.037 164 N HN 0.412 nan 8.380 nan 0.000 0.467 165 L N 1.653 122.886 121.223 0.018 0.000 2.737 165 L HA -0.031 4.309 4.340 0.000 0.000 0.279 165 L C -1.574 175.308 176.870 0.020 0.000 1.200 165 L CA -0.881 53.977 54.840 0.030 0.000 0.952 165 L CB -0.496 41.589 42.059 0.044 0.000 1.240 165 L HN -0.014 nan 8.230 nan 0.000 0.486 166 P HA -0.189 nan 4.420 nan 0.000 0.172 166 P C 0.378 177.664 177.300 -0.024 0.000 0.821 166 P CA 0.765 63.836 63.100 -0.050 0.000 1.150 166 P CB 0.065 31.717 31.700 -0.080 0.000 1.263 167 S N 2.756 118.454 115.700 -0.003 0.000 2.667 167 S HA 0.188 4.658 4.470 0.000 0.000 0.251 167 S C 1.414 176.077 174.600 0.105 0.000 1.075 167 S CA -0.137 58.095 58.200 0.054 0.000 1.130 167 S CB -0.906 62.320 63.200 0.044 0.000 0.795 167 S HN 0.419 nan 8.310 nan 0.000 0.462 168 G N 2.326 111.137 108.800 0.018 0.000 3.263 168 G HA2 0.179 4.139 3.960 0.000 0.000 0.246 168 G HA3 0.179 4.139 3.960 0.000 0.000 0.246 168 G C 0.318 175.203 174.900 -0.024 0.000 0.982 168 G CA -0.380 44.711 45.100 -0.016 0.000 1.897 168 G HN 0.722 nan 8.290 nan 0.000 0.624 169 Y N -0.731 119.548 120.300 -0.035 0.000 2.599 169 Y HA 0.187 4.737 4.550 0.001 0.000 0.488 169 Y C 1.817 177.712 175.900 -0.007 0.000 1.247 169 Y CA 0.000 58.084 58.100 -0.026 0.000 2.082 169 Y CB -0.510 37.938 38.460 -0.019 0.000 1.699 169 Y HN 0.477 nan 8.280 nan 0.000 0.748 170 G N -1.454 107.244 108.800 -0.170 0.000 2.216 170 G HA2 -0.401 3.559 3.960 0.000 0.000 0.269 170 G HA3 -0.401 3.559 3.960 0.000 0.000 0.269 170 G C 0.312 175.155 174.900 -0.095 0.000 0.981 170 G CA 0.624 45.600 45.100 -0.206 0.000 0.658 170 G HN 0.889 nan 8.290 nan 0.000 0.539 171 E N -1.951 118.193 120.200 -0.093 0.000 1.996 171 E HA -0.240 4.111 4.350 0.000 0.000 0.187 171 E C 0.703 177.199 176.600 -0.173 0.000 1.346 171 E CA 1.102 57.419 56.400 -0.138 0.000 0.679 171 E CB -1.422 28.184 29.700 -0.156 0.000 1.049 171 E HN 0.626 nan 8.360 nan 0.000 0.315 172 F N -0.510 119.317 119.950 -0.206 0.000 2.721 172 F HA 0.076 4.603 4.527 0.000 0.000 0.301 172 F C 1.816 177.514 175.800 -0.171 0.000 1.096 172 F CA 0.068 57.961 58.000 -0.180 0.000 1.308 172 F CB 0.548 39.440 39.000 -0.179 0.000 1.086 172 F HN -0.034 nan 8.300 nan 0.000 0.587 173 D N 0.050 120.440 120.400 -0.018 0.000 2.137 173 D HA 0.039 4.679 4.640 0.000 0.000 0.202 173 D C -0.268 175.955 176.300 -0.128 0.000 0.970 173 D CA 1.273 55.247 54.000 -0.044 0.000 0.837 173 D CB 0.428 41.189 40.800 -0.066 0.000 0.981 173 D HN 0.011 nan 8.370 nan 0.000 0.475 174 I N -0.722 119.696 120.570 -0.253 0.000 2.748 174 I HA 0.125 4.295 4.170 0.000 0.000 0.285 174 I C -2.834 172.974 176.117 -0.514 0.000 1.651 174 I CA -1.106 59.923 61.300 -0.451 0.000 1.138 174 I CB 1.490 39.052 38.000 -0.731 0.000 1.590 174 I HN -0.213 nan 8.210 nan 0.000 0.430 175 P HA 0.687 nan 4.420 nan 0.000 0.289 175 P C -1.248 175.817 177.300 -0.391 0.000 1.293 175 P CA -0.766 62.106 63.100 -0.379 0.000 0.897 175 P CB 1.529 33.064 31.700 -0.276 0.000 1.166 176 M N 2.291 121.669 119.600 -0.370 0.000 2.067 176 M HA 0.308 4.788 4.480 0.000 0.000 0.214 176 M C -0.377 175.805 176.300 -0.197 0.000 0.891 176 M CA -0.290 54.832 55.300 -0.297 0.000 0.697 176 M CB 0.350 32.642 32.600 -0.513 0.000 1.616 176 M HN 0.340 nan 8.290 nan 0.000 0.354 177 I N 1.130 121.580 120.570 -0.201 0.000 2.301 177 I HA 0.540 4.710 4.170 0.000 0.000 0.292 177 I C -1.127 174.870 176.117 -0.200 0.000 1.046 177 I CA -0.524 60.643 61.300 -0.222 0.000 1.282 177 I CB 0.644 38.495 38.000 -0.249 0.000 1.409 177 I HN 0.453 nan 8.210 nan 0.000 0.484 178 L N 7.123 128.208 121.223 -0.231 0.000 2.334 178 L HA 0.691 5.031 4.340 0.000 0.000 0.277 178 L C 0.683 177.483 176.870 -0.117 0.000 1.075 178 L CA -0.231 54.447 54.840 -0.270 0.000 0.804 178 L CB 1.554 43.211 42.059 -0.669 0.000 1.174 178 L HN 0.834 nan 8.230 nan 0.000 0.438 179 T N -1.449 113.108 114.554 0.005 0.000 2.654 179 T HA 0.688 5.038 4.350 0.000 0.000 0.289 179 T C -0.679 174.172 174.700 0.250 0.000 1.062 179 T CA -0.844 61.306 62.100 0.083 0.000 1.041 179 T CB 1.870 70.674 68.868 -0.106 0.000 1.417 179 T HN 0.431 nan 8.240 nan 0.000 0.510 180 S N -0.220 115.600 115.700 0.199 0.000 2.616 180 S HA 0.552 5.022 4.470 0.000 0.000 0.276 180 S C -1.532 173.234 174.600 0.278 0.000 1.159 180 S CA -0.777 57.575 58.200 0.254 0.000 1.000 180 S CB 0.347 63.643 63.200 0.160 0.000 1.117 180 S HN 0.840 nan 8.310 nan 0.000 0.464 181 K N 2.091 122.691 120.400 0.333 0.000 2.372 181 K HA 0.565 4.885 4.320 0.000 0.000 0.251 181 K C -1.122 175.678 176.600 0.333 0.000 1.055 181 K CA -1.050 55.451 56.287 0.358 0.000 0.879 181 K CB 1.904 34.245 32.500 -0.265 0.000 1.384 181 K HN 0.565 nan 8.250 nan 0.000 0.465 182 Q N 0.705 120.683 119.800 0.296 0.000 2.413 182 Q HA 0.429 4.769 4.340 0.000 0.000 0.276 182 Q C -1.798 174.151 176.000 -0.086 0.000 1.099 182 Q CA -0.735 55.181 55.803 0.188 0.000 0.814 182 Q CB 1.587 30.437 28.738 0.187 0.000 1.379 182 Q HN 0.547 nan 8.270 nan 0.000 0.436 183 Y N -0.018 120.354 120.300 0.120 0.000 2.477 183 Y HA 0.312 4.862 4.550 0.000 0.000 0.347 183 Y C 0.499 176.381 175.900 -0.030 0.000 0.981 183 Y CA -0.676 57.424 58.100 0.000 0.000 1.033 183 Y CB 2.273 40.623 38.460 -0.184 0.000 1.245 183 Y HN 0.722 nan 8.280 nan 0.000 0.455 184 T N -1.542 113.073 114.554 0.101 0.000 2.689 184 T HA 0.388 4.738 4.350 0.000 0.000 0.308 184 T C 1.369 176.084 174.700 0.025 0.000 1.021 184 T CA -0.031 62.104 62.100 0.058 0.000 0.973 184 T CB 0.774 69.669 68.868 0.046 0.000 1.113 184 T HN 0.777 nan 8.240 nan 0.000 0.522 185 A N 1.624 124.464 122.820 0.035 0.000 1.845 185 A HA -0.137 4.184 4.320 0.000 0.000 0.215 185 A C 2.095 179.692 177.584 0.021 0.000 1.195 185 A CA 1.870 53.928 52.037 0.035 0.000 0.616 185 A CB -1.711 17.315 19.000 0.043 0.000 0.832 185 A HN 1.021 nan 8.150 nan 0.000 0.443 186 N N -1.346 117.369 118.700 0.025 0.000 2.635 186 N HA 0.235 4.975 4.740 0.000 0.000 0.191 186 N C 0.982 176.504 175.510 0.021 0.000 1.155 186 N CA 1.137 54.204 53.050 0.028 0.000 0.927 186 N CB -0.123 38.383 38.487 0.030 0.000 0.976 186 N HN 0.817 nan 8.380 nan 0.000 0.448 187 G N -0.770 108.021 108.800 -0.016 0.000 2.176 187 G HA2 -0.294 3.666 3.960 0.000 0.000 0.232 187 G HA3 -0.294 3.666 3.960 0.000 0.000 0.232 187 G C -0.311 174.619 174.900 0.051 0.000 0.986 187 G CA -0.073 44.994 45.100 -0.055 0.000 0.643 187 G HN 0.531 nan 8.290 nan 0.000 0.522 188 N N 0.414 119.160 118.700 0.077 0.000 2.509 188 N HA 0.561 5.301 4.740 0.000 0.000 0.287 188 N C 0.851 176.427 175.510 0.110 0.000 1.121 188 N CA -0.621 52.494 53.050 0.107 0.000 0.977 188 N CB 0.613 39.136 38.487 0.060 0.000 1.167 188 N HN 0.259 nan 8.380 nan 0.000 0.476 189 L N 1.297 122.552 121.223 0.054 0.000 2.529 189 L HA 0.009 4.349 4.340 0.000 0.000 0.287 189 L C -0.145 176.718 176.870 -0.012 0.000 1.241 189 L CA -0.018 54.749 54.840 -0.122 0.000 0.857 189 L CB 0.411 42.400 42.059 -0.117 0.000 1.113 189 L HN 0.238 nan 8.230 nan 0.000 0.504 190 V N 1.462 121.388 119.914 0.020 0.000 2.427 190 V HA 0.215 4.335 4.120 0.000 0.000 0.286 190 V C 0.466 176.525 176.094 -0.058 0.000 1.034 190 V CA -0.745 61.590 62.300 0.059 0.000 0.893 190 V CB 1.598 33.506 31.823 0.141 0.000 0.982 190 V HN 0.894 nan 8.190 nan 0.000 0.452 191 T N 0.329 114.789 114.554 -0.157 0.000 2.899 191 T HA 0.128 4.478 4.350 0.000 0.000 0.295 191 T C 1.191 175.496 174.700 -0.659 0.000 1.033 191 T CA 0.263 62.126 62.100 -0.396 0.000 1.084 191 T CB 1.149 69.885 68.868 -0.220 0.000 0.979 191 T HN 0.896 nan 8.240 nan 0.000 0.532 192 T N -0.583 113.359 114.554 -1.020 0.000 3.148 192 T HA 0.056 4.406 4.350 0.000 0.000 0.253 192 T C 0.571 175.050 174.700 -0.369 0.000 1.134 192 T CA -0.476 61.095 62.100 -0.883 0.000 1.051 192 T CB -0.553 67.727 68.868 -0.981 0.000 0.959 192 T HN 0.526 nan 8.240 nan 0.000 0.525 193 N N 2.083 120.617 118.700 -0.278 0.000 2.458 193 N HA 0.322 5.063 4.740 0.000 0.000 0.258 193 N C 1.348 176.806 175.510 -0.086 0.000 1.219 193 N CA 1.387 54.355 53.050 -0.137 0.000 0.902 193 N CB 0.454 38.873 38.487 -0.115 0.000 1.076 193 N HN 0.599 nan 8.380 nan 0.000 0.455 194 G N 0.574 109.346 108.800 -0.046 0.000 2.160 194 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 194 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 194 G C -0.094 174.790 174.900 -0.026 0.000 1.008 194 G CA 0.062 45.133 45.100 -0.049 0.000 0.724 194 G HN 0.579 nan 8.290 nan 0.000 0.514 195 E N -0.685 119.524 120.200 0.014 0.000 2.158 195 E HA 0.596 4.946 4.350 0.000 0.000 0.271 195 E C 0.710 177.380 176.600 0.117 0.000 0.911 195 E CA -0.768 55.651 56.400 0.033 0.000 0.767 195 E CB 1.591 31.308 29.700 0.029 0.000 1.120 195 E HN 0.215 nan 8.360 nan 0.000 0.405 196 L N 4.569 125.828 121.223 0.061 0.000 2.642 196 L HA 0.189 4.529 4.340 0.000 0.000 0.233 196 L C 1.041 177.977 176.870 0.110 0.000 1.077 196 L CA 0.231 55.158 54.840 0.145 0.000 0.879 196 L CB 0.268 42.282 42.059 -0.074 0.000 1.151 196 L HN 0.288 nan 8.230 nan 0.000 0.495 197 N N -0.812 117.897 118.700 0.014 0.000 2.297 197 N HA 0.149 4.890 4.740 0.000 0.000 0.204 197 N C -0.086 175.460 175.510 0.060 0.000 1.036 197 N CA 0.497 53.551 53.050 0.008 0.000 0.991 197 N CB 0.036 38.488 38.487 -0.059 0.000 1.198 197 N HN -0.001 nan 8.380 nan 0.000 0.515 198 S N -0.759 114.766 115.700 -0.292 0.000 2.540 198 S HA 0.401 4.871 4.470 0.000 0.000 0.275 198 S C -1.617 172.534 174.600 -0.748 0.000 1.123 198 S CA -0.620 57.228 58.200 -0.585 0.000 0.907 198 S CB 1.225 63.845 63.200 -0.966 0.000 1.081 198 S HN 0.248 nan 8.310 nan 0.000 0.476 199 F N 4.521 124.129 119.950 -0.571 0.000 2.329 199 F HA 0.436 4.963 4.527 0.000 0.000 0.362 199 F C -0.523 175.123 175.800 -0.257 0.000 1.113 199 F CA -0.732 57.040 58.000 -0.381 0.000 1.212 199 F CB 0.259 39.090 39.000 -0.281 0.000 1.509 199 F HN 0.530 nan 8.300 nan 0.000 0.546 200 W N 5.620 126.803 121.300 -0.195 0.000 2.546 200 W HA 0.336 4.996 4.660 0.000 0.000 0.323 200 W C 0.602 176.902 176.519 -0.366 0.000 1.272 200 W CA -0.943 56.285 57.345 -0.195 0.000 1.404 200 W CB 0.158 29.537 29.460 -0.135 0.000 1.411 200 W HN 0.602 nan 8.180 nan 0.000 0.480 201 G N 2.418 111.170 108.800 -0.080 0.000 2.606 201 G HA2 0.084 4.044 3.960 0.000 0.000 0.252 201 G HA3 0.084 4.044 3.960 0.000 0.000 0.252 201 G C 0.524 175.446 174.900 0.037 0.000 1.206 201 G CA -0.285 44.767 45.100 -0.080 0.000 0.861 201 G HN 0.493 nan 8.290 nan 0.000 0.561 202 D N -1.339 119.111 120.400 0.083 0.000 2.398 202 D HA 0.005 4.645 4.640 0.000 0.000 0.210 202 D C 0.430 176.862 176.300 0.220 0.000 1.094 202 D CA -0.111 53.977 54.000 0.148 0.000 0.839 202 D CB 0.358 41.248 40.800 0.151 0.000 0.963 202 D HN 0.113 nan 8.370 nan 0.000 0.506 203 V N 2.346 122.338 119.914 0.131 0.000 2.357 203 V HA 0.253 4.373 4.120 0.000 0.000 0.284 203 V C -0.117 175.626 176.094 -0.585 0.000 1.018 203 V CA -0.889 61.261 62.300 -0.249 0.000 0.841 203 V CB 1.627 33.424 31.823 -0.042 0.000 0.991 203 V HN 0.061 nan 8.190 nan 0.000 0.437 204 I N 5.061 124.934 120.570 -1.162 0.000 2.428 204 I HA 0.418 4.588 4.170 0.000 0.000 0.289 204 I C 0.210 175.675 176.117 -1.086 0.000 1.019 204 I CA -0.050 60.779 61.300 -0.784 0.000 1.351 204 I CB 0.574 38.277 38.000 -0.494 0.000 1.412 204 I HN 0.599 nan 8.210 nan 0.000 0.513 205 H N 4.905 123.732 119.070 -0.405 0.000 2.589 205 H HA 0.488 5.044 4.556 0.000 0.000 0.351 205 H C -0.982 174.193 175.328 -0.254 0.000 1.074 205 H CA -0.739 55.106 56.048 -0.338 0.000 1.203 205 H CB 2.714 32.333 29.762 -0.239 0.000 1.558 205 H HN 0.217 nan 8.280 nan 0.000 0.522 206 V N 3.664 123.501 119.914 -0.127 0.000 2.357 206 V HA 0.059 4.179 4.120 0.000 0.000 0.284 206 V C 0.240 176.264 176.094 -0.118 0.000 1.018 206 V CA -0.783 61.447 62.300 -0.118 0.000 0.841 206 V CB 0.785 32.551 31.823 -0.095 0.000 0.991 206 V HN 0.876 nan 8.190 nan 0.000 0.437 207 N N 4.180 122.800 118.700 -0.134 0.000 2.758 207 N HA -0.190 4.550 4.740 0.000 0.000 0.248 207 N C 1.110 176.544 175.510 -0.127 0.000 1.076 207 N CA 1.658 54.619 53.050 -0.147 0.000 0.696 207 N CB -1.236 37.148 38.487 -0.172 0.000 0.979 207 N HN 1.468 nan 8.380 nan 0.000 0.550 208 G N -1.741 106.990 108.800 -0.115 0.000 2.199 208 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 208 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 208 G C -0.128 174.771 174.900 -0.001 0.000 0.982 208 G CA 0.730 45.761 45.100 -0.114 0.000 0.632 208 G HN 0.713 nan 8.290 nan 0.000 0.529 209 Q N 1.111 120.907 119.800 -0.007 0.000 2.293 209 Q HA 0.646 4.986 4.340 0.000 0.000 0.261 209 Q C -2.813 173.097 176.000 -0.149 0.000 0.960 209 Q CA -2.552 53.234 55.803 -0.028 0.000 0.882 209 Q CB 1.943 30.647 28.738 -0.057 0.000 1.275 209 Q HN 0.160 nan 8.270 nan 0.000 0.445 210 P HA 0.043 nan 4.420 nan 0.000 0.275 210 P C -0.871 176.218 177.300 -0.352 0.000 1.276 210 P CA 0.190 62.849 63.100 -0.736 0.000 0.782 210 P CB 0.205 31.312 31.700 -0.988 0.000 0.851 211 W N 1.837 122.936 121.300 -0.335 0.000 6.357 211 W HA -0.147 4.513 4.660 0.000 0.000 0.428 211 W C -2.306 174.079 176.519 -0.224 0.000 1.724 211 W CA -0.517 56.607 57.345 -0.370 0.000 1.048 211 W CB -2.166 26.892 29.460 -0.671 0.000 2.943 211 W HN 0.332 nan 8.180 nan 0.000 1.407 212 P HA 0.439 nan 4.420 nan 0.000 0.279 212 P C -0.216 177.209 177.300 0.207 0.000 1.282 212 P CA -0.105 63.036 63.100 0.068 0.000 0.788 212 P CB 0.598 32.256 31.700 -0.070 0.000 1.139 213 F N -1.878 118.116 119.950 0.073 0.000 2.618 213 F HA 0.841 5.368 4.527 0.000 0.000 0.332 213 F C -0.823 174.985 175.800 0.013 0.000 1.061 213 F CA -1.119 56.910 58.000 0.048 0.000 0.974 213 F CB 2.111 41.168 39.000 0.095 0.000 1.310 213 F HN 0.147 nan 8.300 nan 0.000 0.491 214 K N 2.304 122.870 120.400 0.278 0.000 2.582 214 K HA 0.260 4.580 4.320 0.000 0.000 0.259 214 K C -2.221 174.592 176.600 0.354 0.000 0.973 214 K CA -0.620 55.761 56.287 0.157 0.000 0.880 214 K CB 1.045 33.626 32.500 0.134 0.000 1.310 214 K HN 0.939 nan 8.250 nan 0.000 0.443 215 N N 1.706 120.593 118.700 0.311 0.000 2.514 215 N HA 0.364 5.104 4.740 0.000 0.000 0.277 215 N C -1.178 174.379 175.510 0.077 0.000 1.126 215 N CA -0.454 52.728 53.050 0.219 0.000 0.978 215 N CB 1.753 40.373 38.487 0.221 0.000 1.106 215 N HN 0.143 nan 8.380 nan 0.000 0.461 216 V N 1.158 121.066 119.914 -0.010 0.000 2.711 216 V HA 0.159 4.279 4.120 0.000 0.000 0.304 216 V C -0.664 175.349 176.094 -0.134 0.000 1.097 216 V CA -0.947 61.221 62.300 -0.220 0.000 0.906 216 V CB 1.875 33.186 31.823 -0.855 0.000 1.015 216 V HN 0.612 nan 8.190 nan 0.000 0.427 217 E N 5.187 125.413 120.200 0.043 0.000 2.413 217 E HA 0.138 4.488 4.350 0.000 0.000 0.263 217 E C -2.278 174.389 176.600 0.112 0.000 1.015 217 E CA -2.081 54.360 56.400 0.069 0.000 0.916 217 E CB 0.462 30.190 29.700 0.047 0.000 0.947 217 E HN 0.337 nan 8.360 nan 0.000 0.440 218 P HA -0.051 nan 4.420 nan 0.000 0.251 218 P C -0.509 176.926 177.300 0.225 0.000 1.624 218 P CA 0.657 63.912 63.100 0.258 0.000 0.907 218 P CB -0.181 31.622 31.700 0.172 0.000 1.867 219 R N -1.748 118.905 120.500 0.255 0.000 3.015 219 R HA 0.546 4.886 4.340 0.000 0.000 0.258 219 R C -0.421 176.027 176.300 0.245 0.000 1.172 219 R CA -1.203 55.002 56.100 0.175 0.000 1.003 219 R CB 0.866 31.195 30.300 0.048 0.000 1.326 219 R HN -0.250 nan 8.270 nan 0.000 0.449 220 K N -0.320 120.150 120.400 0.115 0.000 2.132 220 K HA 0.281 4.601 4.320 0.000 0.000 0.240 220 K C -1.037 175.599 176.600 0.060 0.000 1.036 220 K CA -0.073 56.288 56.287 0.125 0.000 0.888 220 K CB 0.249 32.784 32.500 0.058 0.000 1.071 220 K HN 0.408 nan 8.250 nan 0.000 0.502 221 Y N -0.740 119.584 120.300 0.041 0.000 2.521 221 Y HA 0.164 4.715 4.550 0.001 0.000 0.326 221 Y C -0.818 175.133 175.900 0.085 0.000 1.176 221 Y CA -0.784 57.312 58.100 -0.007 0.000 1.079 221 Y CB 1.913 40.272 38.460 -0.167 0.000 1.341 221 Y HN 0.405 nan 8.280 nan 0.000 0.456 222 R N 4.229 124.890 120.500 0.268 0.000 2.295 222 R HA 0.567 4.907 4.340 0.000 0.000 0.324 222 R C -1.862 174.617 176.300 0.299 0.000 0.968 222 R CA -0.298 55.968 56.100 0.277 0.000 0.837 222 R CB 0.628 31.013 30.300 0.141 0.000 1.133 222 R HN 0.620 nan 8.270 nan 0.000 0.450 223 F N 3.078 123.005 119.950 -0.039 0.000 2.480 223 F HA 0.493 5.020 4.527 -0.000 0.000 0.329 223 F C 0.614 176.284 175.800 -0.218 0.000 1.091 223 F CA -1.137 56.723 58.000 -0.234 0.000 0.972 223 F CB 1.844 40.651 39.000 -0.322 0.000 1.150 223 F HN 0.240 nan 8.300 nan 0.000 0.467 224 R N 4.005 124.352 120.500 -0.255 0.000 2.287 224 R HA 0.317 4.657 4.340 0.000 0.000 0.316 224 R C -1.509 174.628 176.300 -0.273 0.000 1.050 224 R CA -0.487 55.506 56.100 -0.179 0.000 0.983 224 R CB 0.749 30.962 30.300 -0.145 0.000 1.140 224 R HN 0.483 nan 8.270 nan 0.000 0.528 225 F N 2.835 122.808 119.950 0.038 0.000 2.396 225 F HA 0.372 4.899 4.527 0.000 0.000 0.343 225 F C 0.250 175.949 175.800 -0.168 0.000 1.104 225 F CA -0.809 57.169 58.000 -0.038 0.000 1.161 225 F CB 1.144 40.161 39.000 0.028 0.000 1.146 225 F HN 0.265 nan 8.300 nan 0.000 0.522 226 L N 3.514 124.692 121.223 -0.075 0.000 2.562 226 L HA 0.373 4.713 4.340 0.000 0.000 0.266 226 L C -1.353 175.312 176.870 -0.342 0.000 0.949 226 L CA -0.534 54.113 54.840 -0.322 0.000 0.879 226 L CB 1.511 43.252 42.059 -0.531 0.000 1.278 226 L HN 0.419 nan 8.230 nan 0.000 0.404 227 D N 4.196 124.404 120.400 -0.320 0.000 2.359 227 D HA 0.427 5.067 4.640 0.000 0.000 0.250 227 D C 0.545 176.623 176.300 -0.369 0.000 1.264 227 D CA 0.628 54.499 54.000 -0.215 0.000 0.911 227 D CB 1.636 42.401 40.800 -0.059 0.000 1.056 227 D HN 0.697 nan 8.370 nan 0.000 0.499 228 A N 3.339 125.960 122.820 -0.332 0.000 2.423 228 A HA 0.534 4.854 4.320 0.000 0.000 0.246 228 A C 1.042 178.564 177.584 -0.102 0.000 1.278 228 A CA 0.026 51.856 52.037 -0.344 0.000 0.903 228 A CB -0.026 18.764 19.000 -0.350 0.000 0.997 228 A HN 0.586 nan 8.150 nan 0.000 0.510 229 A N -0.649 122.154 122.820 -0.029 0.000 2.386 229 A HA 0.420 4.740 4.320 0.000 0.000 0.246 229 A C 1.476 179.082 177.584 0.037 0.000 1.089 229 A CA 0.239 52.304 52.037 0.047 0.000 0.790 229 A CB 0.130 19.196 19.000 0.110 0.000 1.042 229 A HN 0.427 nan 8.150 nan 0.000 0.497 230 V N 0.624 120.589 119.914 0.084 0.000 2.244 230 V HA -0.110 4.010 4.120 0.000 0.000 0.244 230 V C 1.796 177.880 176.094 -0.018 0.000 1.042 230 V CA 2.586 64.914 62.300 0.047 0.000 1.006 230 V CB -0.449 31.410 31.823 0.058 0.000 0.641 230 V HN 0.877 nan 8.190 nan 0.000 0.446 231 S N -1.920 113.766 115.700 -0.022 0.000 2.817 231 S HA 0.252 4.722 4.470 0.000 0.000 0.262 231 S C 0.634 175.200 174.600 -0.058 0.000 1.051 231 S CA -0.509 57.626 58.200 -0.109 0.000 1.185 231 S CB 0.382 63.450 63.200 -0.220 0.000 1.152 231 S HN 0.520 nan 8.310 nan 0.000 0.653 232 R N 2.590 123.062 120.500 -0.048 0.000 2.216 232 R HA 0.487 4.827 4.340 0.000 0.000 0.332 232 R C -0.745 175.352 176.300 -0.339 0.000 1.056 232 R CA 0.147 56.156 56.100 -0.152 0.000 0.901 232 R CB 0.375 30.557 30.300 -0.197 0.000 1.039 232 R HN 0.005 nan 8.270 nan 0.000 0.456 233 S N 3.780 119.253 115.700 -0.379 0.000 2.646 233 S HA 0.493 4.963 4.470 0.000 0.000 0.276 233 S C -0.787 173.503 174.600 -0.518 0.000 1.222 233 S CA -0.408 57.515 58.200 -0.462 0.000 1.014 233 S CB 0.708 63.497 63.200 -0.685 0.000 0.991 233 S HN 0.445 nan 8.310 nan 0.000 0.533 234 F N 0.043 119.893 119.950 -0.168 0.000 2.561 234 F HA 0.639 5.166 4.527 0.000 0.000 0.321 234 F C 0.761 176.580 175.800 0.031 0.000 1.065 234 F CA -0.702 57.255 58.000 -0.072 0.000 0.934 234 F CB 1.960 40.893 39.000 -0.112 0.000 1.215 234 F HN 0.670 nan 8.300 nan 0.000 0.471 235 G N 3.384 112.339 108.800 0.259 0.000 3.378 235 G HA2 0.584 4.544 3.960 0.000 0.000 0.332 235 G HA3 0.584 4.544 3.960 0.000 0.000 0.332 235 G C -1.258 173.711 174.900 0.115 0.000 1.490 235 G CA -0.386 44.880 45.100 0.276 0.000 1.068 235 G HN 0.462 nan 8.290 nan 0.000 0.492 236 L N 2.178 123.378 121.223 -0.039 0.000 2.334 236 L HA 0.744 5.084 4.340 0.000 0.000 0.277 236 L C -0.075 176.636 176.870 -0.264 0.000 1.075 236 L CA -1.143 53.526 54.840 -0.284 0.000 0.804 236 L CB 1.175 42.943 42.059 -0.485 0.000 1.174 236 L HN 0.638 nan 8.230 nan 0.000 0.438 237 Y N 0.590 120.656 120.300 -0.389 0.000 2.677 237 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 237 Y C -1.839 173.761 175.900 -0.500 0.000 1.196 237 Y CA -2.102 55.784 58.100 -0.358 0.000 1.059 237 Y CB 0.694 39.049 38.460 -0.175 0.000 1.315 237 Y HN 0.222 nan 8.280 nan 0.000 0.455 238 F N 1.637 121.692 119.950 0.176 0.000 2.436 238 F HA 0.819 5.346 4.527 0.000 0.000 0.340 238 F C 0.240 176.126 175.800 0.145 0.000 1.113 238 F CA -0.473 57.578 58.000 0.085 0.000 1.022 238 F CB 2.306 41.224 39.000 -0.136 0.000 1.128 238 F HN 0.870 nan 8.300 nan 0.000 0.466 239 A N 2.638 125.645 122.820 0.311 0.000 3.306 239 A HA 0.451 4.771 4.320 0.000 0.000 0.236 239 A C -1.505 176.156 177.584 0.129 0.000 1.182 239 A CA -0.376 51.773 52.037 0.187 0.000 1.024 239 A CB -0.144 18.959 19.000 0.173 0.000 1.384 239 A HN 0.596 nan 8.150 nan 0.000 0.751 240 D N -0.240 120.207 120.400 0.078 0.000 2.736 240 D HA 0.741 5.381 4.640 0.000 0.000 0.223 240 D C 0.601 176.928 176.300 0.044 0.000 1.231 240 D CA 0.811 54.842 54.000 0.052 0.000 0.818 240 D CB 2.011 42.837 40.800 0.044 0.000 1.587 240 D HN 0.379 nan 8.370 nan 0.000 0.463 241 T N -0.244 114.343 114.554 0.055 0.000 3.313 241 T HA 0.163 4.513 4.350 0.000 0.000 0.100 241 T C 0.033 174.780 174.700 0.078 0.000 0.720 241 T CA -0.268 61.887 62.100 0.093 0.000 0.639 241 T CB -0.217 68.727 68.868 0.126 0.000 1.286 241 T HN 0.226 nan 8.240 nan 0.000 0.246 242 D N 1.994 122.433 120.400 0.066 0.000 2.379 242 D HA 0.665 5.305 4.640 0.000 0.000 0.208 242 D C 0.458 176.776 176.300 0.028 0.000 1.065 242 D CA 0.620 54.647 54.000 0.044 0.000 0.848 242 D CB 1.078 41.901 40.800 0.038 0.000 0.949 242 D HN 0.784 nan 8.370 nan 0.000 0.509 243 A N 0.751 123.587 122.820 0.027 0.000 2.585 243 A HA 0.475 4.795 4.320 0.000 0.000 0.299 243 A C 0.110 177.702 177.584 0.013 0.000 1.047 243 A CA -0.937 51.110 52.037 0.016 0.000 0.723 243 A CB 0.289 19.294 19.000 0.009 0.000 1.275 243 A HN 0.189 nan 8.150 nan 0.000 0.408 244 I N -1.521 119.056 120.570 0.011 0.000 4.141 244 I HA -0.285 3.885 4.170 0.000 0.000 0.127 244 I C 0.053 176.171 176.117 0.001 0.000 1.050 244 I CA 1.184 62.489 61.300 0.007 0.000 2.708 244 I CB -0.252 37.745 38.000 -0.004 0.000 1.479 244 I HN 0.980 nan 8.210 nan 0.000 0.336 245 D N 0.916 121.308 120.400 -0.013 0.000 2.745 245 D HA 0.094 4.734 4.640 0.000 0.000 0.229 245 D C 1.344 177.567 176.300 -0.129 0.000 1.088 245 D CA 0.276 54.240 54.000 -0.060 0.000 1.054 245 D CB -0.316 40.437 40.800 -0.079 0.000 1.132 245 D HN 0.744 nan 8.370 nan 0.000 0.464 246 T N -2.074 112.427 114.554 -0.088 0.000 3.035 246 T HA -0.138 4.212 4.350 0.000 0.000 0.268 246 T C 1.099 175.709 174.700 -0.150 0.000 1.109 246 T CA 0.014 62.056 62.100 -0.098 0.000 1.119 246 T CB -0.106 68.730 68.868 -0.053 0.000 0.900 246 T HN 0.575 nan 8.240 nan 0.000 0.503 247 R N -0.522 119.858 120.500 -0.199 0.000 3.787 247 R HA -0.138 4.202 4.340 0.000 0.000 0.522 247 R C -1.959 174.254 176.300 -0.145 0.000 0.298 247 R CA 0.186 56.151 56.100 -0.225 0.000 1.623 247 R CB -0.799 29.328 30.300 -0.289 0.000 1.117 247 R HN 0.325 nan 8.270 nan 0.000 0.540 248 L N 2.513 123.653 121.223 -0.140 0.000 2.513 248 L HA 0.540 4.880 4.340 0.000 0.000 0.261 248 L C -2.364 174.273 176.870 -0.388 0.000 0.945 248 L CA -1.868 52.792 54.840 -0.299 0.000 0.848 248 L CB 2.061 43.843 42.059 -0.461 0.000 1.334 248 L HN 0.543 nan 8.230 nan 0.000 0.407 249 P HA 0.589 nan 4.420 nan 0.000 0.280 249 P C -1.194 175.730 177.300 -0.626 0.000 1.244 249 P CA -0.028 62.853 63.100 -0.366 0.000 0.784 249 P CB 0.715 32.286 31.700 -0.215 0.000 0.913 250 F N 0.379 120.225 119.950 -0.175 0.000 2.745 250 F HA 0.395 4.922 4.527 0.000 0.000 0.316 250 F C -0.136 175.587 175.800 -0.128 0.000 1.155 250 F CA -1.043 56.809 58.000 -0.247 0.000 0.937 250 F CB 1.461 40.119 39.000 -0.570 0.000 1.361 250 F HN 0.072 nan 8.300 nan 0.000 0.472 251 K N 1.596 122.079 120.400 0.139 0.000 2.334 251 K HA 0.568 4.888 4.320 0.000 0.000 0.265 251 K C -1.177 175.492 176.600 0.115 0.000 1.039 251 K CA -0.648 55.706 56.287 0.112 0.000 0.920 251 K CB 1.718 34.284 32.500 0.110 0.000 1.160 251 K HN 0.263 nan 8.250 nan 0.000 0.451 252 V N 5.743 125.724 119.914 0.110 0.000 2.409 252 V HA -0.034 4.086 4.120 0.000 0.000 0.270 252 V C 1.571 177.762 176.094 0.162 0.000 1.019 252 V CA 0.254 62.629 62.300 0.124 0.000 1.066 252 V CB -0.656 31.219 31.823 0.086 0.000 1.021 252 V HN 0.797 nan 8.190 nan 0.000 0.476 253 I N 2.234 122.909 120.570 0.174 0.000 3.526 253 I HA 0.601 4.771 4.170 0.000 0.000 0.294 253 I C 0.825 177.038 176.117 0.160 0.000 1.229 253 I CA 0.413 61.806 61.300 0.155 0.000 1.408 253 I CB 0.398 38.483 38.000 0.141 0.000 1.127 253 I HN 0.537 nan 8.210 nan 0.000 0.439 254 A N 1.300 124.239 122.820 0.199 0.000 2.488 254 A HA 0.654 4.974 4.320 0.000 0.000 0.295 254 A C 0.028 177.776 177.584 0.273 0.000 1.045 254 A CA -0.179 51.972 52.037 0.189 0.000 0.703 254 A CB 1.224 20.303 19.000 0.131 0.000 1.271 254 A HN 0.363 nan 8.150 nan 0.000 0.400 255 S N 1.393 117.252 115.700 0.266 0.000 2.414 255 S HA 0.369 4.839 4.470 0.000 0.000 0.267 255 S C 0.569 175.168 174.600 -0.002 0.000 1.165 255 S CA 0.301 58.653 58.200 0.254 0.000 1.028 255 S CB -0.031 63.379 63.200 0.349 0.000 1.154 255 S HN 0.568 nan 8.310 nan 0.000 0.472 256 D N 1.426 121.761 120.400 -0.109 0.000 2.095 256 D HA -0.047 4.593 4.640 0.000 0.000 0.192 256 D C 1.722 177.999 176.300 -0.039 0.000 0.990 256 D CA 1.612 55.546 54.000 -0.109 0.000 0.836 256 D CB -0.857 39.882 40.800 -0.103 0.000 0.979 256 D HN 0.446 nan 8.370 nan 0.000 0.447 257 S N -0.192 115.485 115.700 -0.039 0.000 2.851 257 S HA 0.389 4.860 4.470 0.000 0.000 0.227 257 S C 0.748 175.339 174.600 -0.014 0.000 0.958 257 S CA 0.405 58.582 58.200 -0.038 0.000 0.990 257 S CB -0.310 62.844 63.200 -0.077 0.000 0.790 257 S HN 0.579 nan 8.310 nan 0.000 0.509 258 G N 0.827 109.636 108.800 0.014 0.000 2.549 258 G HA2 -0.097 3.864 3.960 0.000 0.000 0.404 258 G HA3 -0.097 3.864 3.960 0.000 0.000 0.404 258 G C -1.010 173.924 174.900 0.058 0.000 1.292 258 G CA -1.291 43.828 45.100 0.031 0.000 0.935 258 G HN 0.177 nan 8.290 nan 0.000 0.512 259 L N -0.009 121.246 121.223 0.052 0.000 2.640 259 L HA 0.124 4.464 4.340 0.000 0.000 0.300 259 L C 1.364 178.275 176.870 0.068 0.000 1.259 259 L CA 0.141 55.019 54.840 0.064 0.000 0.879 259 L CB -0.444 41.636 42.059 0.034 0.000 1.125 259 L HN 0.595 nan 8.230 nan 0.000 0.507 260 L N 2.264 123.545 121.223 0.097 0.000 2.479 260 L HA 0.154 4.494 4.340 0.000 0.000 0.249 260 L C 1.558 178.433 176.870 0.009 0.000 1.178 260 L CA 0.066 54.968 54.840 0.103 0.000 0.811 260 L CB -0.062 42.089 42.059 0.153 0.000 1.187 260 L HN 0.614 nan 8.230 nan 0.000 0.480 261 E N -0.352 119.832 120.200 -0.027 0.000 2.072 261 E HA -0.054 4.296 4.350 0.000 0.000 0.191 261 E C -0.287 175.967 176.600 -0.578 0.000 0.985 261 E CA 1.520 57.749 56.400 -0.285 0.000 0.801 261 E CB -0.045 29.518 29.700 -0.227 0.000 0.750 261 E HN 0.468 nan 8.360 nan 0.000 0.452 262 H N -1.913 117.203 119.070 0.076 0.000 3.012 262 H HA 0.282 4.838 4.556 -0.000 0.000 0.367 262 H C -2.585 172.791 175.328 0.079 0.000 1.211 262 H CA -2.482 53.605 56.048 0.066 0.000 1.139 262 H CB 1.025 30.821 29.762 0.055 0.000 1.838 262 H HN -0.177 nan 8.280 nan 0.000 0.550 263 P HA 0.016 nan 4.420 nan 0.000 0.256 263 P C -0.373 177.013 177.300 0.144 0.000 1.189 263 P CA 0.222 63.413 63.100 0.150 0.000 0.808 263 P CB -0.176 31.599 31.700 0.125 0.000 0.793 264 A N 3.573 126.483 122.820 0.149 0.000 2.396 264 A HA 0.159 4.479 4.320 0.000 0.000 0.279 264 A C 0.438 178.094 177.584 0.120 0.000 1.165 264 A CA -0.270 51.846 52.037 0.132 0.000 0.824 264 A CB -0.329 18.759 19.000 0.147 0.000 1.100 264 A HN 0.435 nan 8.150 nan 0.000 0.516 265 D N 1.575 122.027 120.400 0.086 0.000 2.449 265 D HA 0.329 4.969 4.640 0.000 0.000 0.236 265 D C -0.106 176.237 176.300 0.072 0.000 1.149 265 D CA 1.364 55.403 54.000 0.065 0.000 0.878 265 D CB 0.468 41.289 40.800 0.035 0.000 1.198 265 D HN 0.355 nan 8.370 nan 0.000 0.446 266 T N 2.010 116.592 114.554 0.046 0.000 3.295 266 T HA 0.253 4.603 4.350 0.000 0.000 0.331 266 T C 0.223 174.906 174.700 -0.029 0.000 1.142 266 T CA -0.600 61.522 62.100 0.037 0.000 1.078 266 T CB 1.344 70.235 68.868 0.038 0.000 1.150 266 T HN 0.226 nan 8.240 nan 0.000 0.465 267 S N 2.378 118.051 115.700 -0.047 0.000 2.502 267 S HA 0.359 4.829 4.470 0.000 0.000 0.215 267 S C -0.044 174.515 174.600 -0.068 0.000 1.009 267 S CA -0.106 58.047 58.200 -0.079 0.000 0.908 267 S CB 0.209 63.351 63.200 -0.096 0.000 0.801 267 S HN 0.516 nan 8.310 nan 0.000 0.505 268 L N 1.332 122.499 121.223 -0.093 0.000 2.505 268 L HA 0.512 4.852 4.340 0.000 0.000 0.266 268 L C -1.553 175.155 176.870 -0.271 0.000 0.954 268 L CA -0.322 54.428 54.840 -0.149 0.000 0.852 268 L CB 1.760 43.707 42.059 -0.186 0.000 1.282 268 L HN 0.061 nan 8.230 nan 0.000 0.403 269 L N 5.256 126.275 121.223 -0.340 0.000 2.262 269 L HA 0.436 4.776 4.340 0.000 0.000 0.288 269 L C -1.025 175.710 176.870 -0.224 0.000 1.035 269 L CA -0.622 53.886 54.840 -0.552 0.000 0.820 269 L CB 0.681 42.413 42.059 -0.545 0.000 1.204 269 L HN 0.565 nan 8.230 nan 0.000 0.424 270 Y N 5.303 125.596 120.300 -0.011 0.000 2.377 270 Y HA 0.227 4.777 4.550 0.000 0.000 0.330 270 Y C 0.484 176.490 175.900 0.177 0.000 1.108 270 Y CA -0.388 57.833 58.100 0.201 0.000 1.308 270 Y CB 0.654 39.370 38.460 0.427 0.000 1.216 270 Y HN 0.327 nan 8.280 nan 0.000 0.518 271 I N 3.505 124.249 120.570 0.290 0.000 2.560 271 I HA 0.141 4.311 4.170 0.000 0.000 0.283 271 I C -0.528 175.543 176.117 -0.076 0.000 1.115 271 I CA 0.033 61.440 61.300 0.177 0.000 1.066 271 I CB 1.273 39.360 38.000 0.145 0.000 1.221 271 I HN 0.594 nan 8.210 nan 0.000 0.450 272 S N 5.992 121.525 115.700 -0.278 0.000 2.713 272 S HA 0.582 5.052 4.470 0.000 0.000 0.277 272 S C 0.213 174.629 174.600 -0.307 0.000 1.168 272 S CA -0.523 57.332 58.200 -0.575 0.000 0.994 272 S CB 0.939 63.457 63.200 -1.138 0.000 1.054 272 S HN 0.496 nan 8.310 nan 0.000 0.555 273 M N 2.205 121.632 119.600 -0.289 0.000 2.290 273 M HA 0.231 4.711 4.480 0.000 0.000 0.356 273 M C 1.106 177.217 176.300 -0.313 0.000 1.448 273 M CA 1.431 56.595 55.300 -0.226 0.000 0.993 273 M CB -0.414 32.121 32.600 -0.108 0.000 1.934 273 M HN 1.005 nan 8.290 nan 0.000 0.461 274 A N 1.710 124.228 122.820 -0.504 0.000 4.018 274 A HA -0.219 4.101 4.320 0.000 0.000 0.252 274 A C 0.488 177.745 177.584 -0.546 0.000 0.872 274 A CA 1.117 52.748 52.037 -0.677 0.000 1.417 274 A CB -1.966 16.475 19.000 -0.932 0.000 1.002 274 A HN 0.736 nan 8.150 nan 0.000 0.777 275 E N 0.961 120.948 120.200 -0.356 0.000 2.413 275 E HA 0.331 4.681 4.350 0.000 0.000 0.263 275 E C 0.466 176.805 176.600 -0.434 0.000 1.015 275 E CA 0.237 56.433 56.400 -0.339 0.000 0.916 275 E CB 0.295 29.864 29.700 -0.218 0.000 0.947 275 E HN 0.630 nan 8.360 nan 0.000 0.440 276 R N 2.363 122.572 120.500 -0.484 0.000 2.686 276 R HA 0.489 4.829 4.340 0.000 0.000 0.283 276 R C -1.413 174.651 176.300 -0.393 0.000 0.978 276 R CA -0.823 55.062 56.100 -0.357 0.000 0.897 276 R CB 0.831 30.955 30.300 -0.293 0.000 1.192 276 R HN 0.426 nan 8.270 nan 0.000 0.457 277 Y N 0.113 120.449 120.300 0.060 0.000 2.492 277 Y HA 0.351 4.901 4.550 -0.000 0.000 0.346 277 Y C -0.440 175.568 175.900 0.180 0.000 0.997 277 Y CA -0.942 57.219 58.100 0.103 0.000 1.025 277 Y CB 2.688 41.181 38.460 0.056 0.000 1.263 277 Y HN 0.595 nan 8.280 nan 0.000 0.454 278 E N 1.919 122.322 120.200 0.338 0.000 2.191 278 E HA 0.705 5.055 4.350 0.000 0.000 0.274 278 E C -1.346 175.442 176.600 0.313 0.000 0.948 278 E CA -1.057 55.523 56.400 0.299 0.000 0.802 278 E CB 2.284 32.102 29.700 0.197 0.000 1.137 278 E HN 0.372 nan 8.360 nan 0.000 0.397 279 V N 0.373 120.519 119.914 0.387 0.000 2.532 279 V HA 0.407 4.527 4.120 0.000 0.000 0.294 279 V C -0.183 176.122 176.094 0.351 0.000 1.036 279 V CA -1.052 61.432 62.300 0.307 0.000 0.876 279 V CB 1.020 33.007 31.823 0.274 0.000 1.012 279 V HN 0.511 nan 8.190 nan 0.000 0.432 280 V N 5.903 125.954 119.914 0.228 0.000 3.237 280 V HA 0.546 4.667 4.120 0.000 0.000 0.305 280 V C -0.253 175.873 176.094 0.054 0.000 1.096 280 V CA 0.360 62.810 62.300 0.249 0.000 1.130 280 V CB 1.258 33.163 31.823 0.137 0.000 1.048 280 V HN 0.770 nan 8.190 nan 0.000 0.484 281 F N 1.448 121.139 119.950 -0.431 0.000 2.598 281 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 281 F C -0.658 174.793 175.800 -0.582 0.000 1.057 281 F CA -0.969 56.383 58.000 -1.081 0.000 0.957 281 F CB 2.087 40.580 39.000 -0.846 0.000 1.278 281 F HN 0.354 nan 8.300 nan 0.000 0.484 282 D N 1.123 121.213 120.400 -0.516 0.000 2.402 282 D HA 0.262 4.902 4.640 0.000 0.000 0.252 282 D C -0.417 176.038 176.300 0.257 0.000 1.294 282 D CA -0.179 53.887 54.000 0.110 0.000 0.948 282 D CB 0.796 41.743 40.800 0.246 0.000 1.202 282 D HN 0.280 nan 8.370 nan 0.000 0.561 283 F N 0.731 120.808 119.950 0.211 0.000 2.664 283 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 283 F C 2.052 177.964 175.800 0.187 0.000 1.126 283 F CA -0.060 58.121 58.000 0.301 0.000 1.373 283 F CB 0.278 39.416 39.000 0.231 0.000 1.042 283 F HN 0.217 nan 8.300 nan 0.000 0.535 284 S N 0.384 116.223 115.700 0.231 0.000 2.387 284 S HA -0.230 4.240 4.470 0.000 0.000 0.230 284 S C 1.304 175.899 174.600 -0.008 0.000 1.035 284 S CA 2.046 60.305 58.200 0.099 0.000 1.014 284 S CB -0.230 63.005 63.200 0.058 0.000 0.836 284 S HN 0.475 nan 8.310 nan 0.000 0.466 285 D N 0.061 120.350 120.400 -0.185 0.000 2.290 285 D HA 0.022 4.662 4.640 0.000 0.000 0.224 285 D C 0.588 176.686 176.300 -0.337 0.000 0.967 285 D CA 0.641 54.399 54.000 -0.404 0.000 0.893 285 D CB -0.458 39.851 40.800 -0.818 0.000 1.037 285 D HN 0.487 nan 8.370 nan 0.000 0.477 286 Y N 1.469 121.802 120.300 0.055 0.000 2.550 286 Y HA 0.431 4.981 4.550 0.000 0.000 0.351 286 Y C 0.648 176.639 175.900 0.152 0.000 1.160 286 Y CA -0.738 57.404 58.100 0.069 0.000 1.337 286 Y CB -1.204 37.258 38.460 0.004 0.000 1.196 286 Y HN -0.115 nan 8.280 nan 0.000 0.498 287 A N 0.436 123.376 122.820 0.199 0.000 2.488 287 A HA 0.465 4.785 4.320 0.000 0.000 0.249 287 A C 1.627 179.299 177.584 0.145 0.000 1.083 287 A CA 0.532 52.680 52.037 0.184 0.000 0.768 287 A CB -0.463 18.610 19.000 0.122 0.000 1.017 287 A HN 0.965 nan 8.150 nan 0.000 0.496 288 G N 1.308 110.196 108.800 0.147 0.000 2.267 288 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 288 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 288 G C 0.584 175.560 174.900 0.127 0.000 0.998 288 G CA 1.036 46.204 45.100 0.113 0.000 0.620 288 G HN 0.826 nan 8.290 nan 0.000 0.529 289 K N 0.053 120.558 120.400 0.175 0.000 2.155 289 K HA 0.717 5.038 4.320 0.000 0.000 0.237 289 K C 0.389 177.104 176.600 0.191 0.000 1.040 289 K CA 0.141 56.535 56.287 0.178 0.000 0.912 289 K CB 0.820 33.456 32.500 0.226 0.000 1.137 289 K HN 0.084 nan 8.250 nan 0.000 0.498 290 T N 1.809 116.458 114.554 0.158 0.000 3.226 290 T HA 0.353 4.704 4.350 0.000 0.000 0.378 290 T C -0.455 174.339 174.700 0.157 0.000 1.380 290 T CA -0.633 61.559 62.100 0.154 0.000 1.396 290 T CB -0.328 68.585 68.868 0.074 0.000 1.044 290 T HN 0.207 nan 8.240 nan 0.000 0.586 291 I N 3.054 123.764 120.570 0.233 0.000 2.815 291 I HA 0.172 4.342 4.170 0.000 0.000 0.291 291 I C 0.739 177.042 176.117 0.309 0.000 1.209 291 I CA 0.467 61.903 61.300 0.227 0.000 1.431 291 I CB 0.504 38.647 38.000 0.240 0.000 1.351 291 I HN 0.663 nan 8.210 nan 0.000 0.585 292 E N 5.055 125.408 120.200 0.255 0.000 2.246 292 E HA 0.351 4.702 4.350 0.000 0.000 0.266 292 E C -1.429 175.266 176.600 0.159 0.000 0.880 292 E CA -0.877 55.636 56.400 0.189 0.000 0.762 292 E CB 1.963 31.682 29.700 0.031 0.000 1.180 292 E HN 0.408 nan 8.360 nan 0.000 0.416 293 L N 4.604 125.897 121.223 0.117 0.000 2.319 293 L HA 0.441 4.781 4.340 0.000 0.000 0.280 293 L C -0.593 176.083 176.870 -0.324 0.000 1.099 293 L CA 0.392 55.073 54.840 -0.266 0.000 0.828 293 L CB 0.468 42.461 42.059 -0.111 0.000 1.150 293 L HN 0.606 nan 8.230 nan 0.000 0.442 294 R N 3.110 123.173 120.500 -0.727 0.000 3.076 294 R HA 0.622 4.962 4.340 0.000 0.000 0.239 294 R C -1.139 174.778 176.300 -0.637 0.000 1.392 294 R CA -1.145 54.548 56.100 -0.678 0.000 1.044 294 R CB 1.387 31.241 30.300 -0.744 0.000 1.389 294 R HN 0.744 nan 8.270 nan 0.000 0.498 295 N N -0.278 118.240 118.700 -0.304 0.000 2.591 295 N HA 0.470 5.210 4.740 0.000 0.000 0.263 295 N C -2.151 173.406 175.510 0.078 0.000 1.308 295 N CA -0.652 52.375 53.050 -0.038 0.000 0.837 295 N CB 1.702 40.279 38.487 0.151 0.000 1.548 295 N HN 0.317 nan 8.380 nan 0.000 0.493 296 L N 1.965 123.261 121.223 0.121 0.000 3.111 296 L HA 0.531 4.871 4.340 0.000 0.000 0.259 296 L C -0.874 176.057 176.870 0.102 0.000 0.946 296 L CA 0.396 55.293 54.840 0.095 0.000 1.119 296 L CB 0.765 42.897 42.059 0.122 0.000 1.698 296 L HN 0.958 nan 8.230 nan 0.000 0.540 297 G N 2.315 111.137 108.800 0.038 0.000 2.511 297 G HA2 0.141 4.101 3.960 0.000 0.000 0.230 297 G HA3 0.141 4.101 3.960 0.000 0.000 0.230 297 G C 0.272 175.201 174.900 0.048 0.000 1.264 297 G CA 0.100 45.236 45.100 0.061 0.000 0.866 297 G HN 1.061 nan 8.290 nan 0.000 0.523 298 G N 0.214 108.980 108.800 -0.056 0.000 2.828 298 G HA2 0.327 4.287 3.960 0.000 0.000 0.201 298 G HA3 0.327 4.287 3.960 0.000 0.000 0.201 298 G C 1.578 176.487 174.900 0.014 0.000 1.102 298 G CA 1.238 46.289 45.100 -0.081 0.000 0.815 298 G HN 1.333 nan 8.290 nan 0.000 0.590 299 S N 0.020 115.640 115.700 -0.134 0.000 2.840 299 S HA 0.532 5.002 4.470 0.000 0.000 0.235 299 S C -0.050 174.406 174.600 -0.240 0.000 0.968 299 S CA -0.087 57.966 58.200 -0.245 0.000 1.026 299 S CB -0.125 62.493 63.200 -0.969 0.000 0.788 299 S HN 0.198 nan 8.310 nan 0.000 0.487 300 I N -1.318 119.200 120.570 -0.086 0.000 2.608 300 I HA 0.388 4.558 4.170 0.000 0.000 0.303 300 I C 0.910 176.997 176.117 -0.050 0.000 1.865 300 I CA -0.237 60.973 61.300 -0.151 0.000 0.936 300 I CB 0.376 38.188 38.000 -0.314 0.000 1.476 300 I HN 0.120 nan 8.210 nan 0.000 0.610 301 G N 2.483 111.203 108.800 -0.133 0.000 2.511 301 G HA2 -0.059 3.901 3.960 0.000 0.000 0.216 301 G HA3 -0.059 3.901 3.960 0.000 0.000 0.216 301 G C 1.280 175.984 174.900 -0.326 0.000 1.218 301 G CA 1.093 46.005 45.100 -0.315 0.000 0.788 301 G HN 1.120 nan 8.290 nan 0.000 0.560 302 G N 1.074 109.748 108.800 -0.209 0.000 2.802 302 G HA2 -0.199 3.761 3.960 0.000 0.000 0.222 302 G HA3 -0.199 3.761 3.960 0.000 0.000 0.222 302 G C 1.372 176.192 174.900 -0.134 0.000 1.248 302 G CA 2.819 47.826 45.100 -0.154 0.000 0.787 302 G HN 1.189 nan 8.290 nan 0.000 0.643 303 I N -3.892 116.628 120.570 -0.084 0.000 4.180 303 I HA 0.138 4.308 4.170 0.000 0.000 0.262 303 I C 1.256 177.353 176.117 -0.033 0.000 1.038 303 I CA -0.087 61.205 61.300 -0.013 0.000 1.452 303 I CB -0.944 37.091 38.000 0.059 0.000 2.218 303 I HN 0.489 nan 8.210 nan 0.000 0.506 304 G N 4.193 112.963 108.800 -0.051 0.000 2.889 304 G HA2 0.166 4.126 3.960 0.000 0.000 0.299 304 G HA3 0.166 4.126 3.960 0.000 0.000 0.299 304 G C -0.070 174.758 174.900 -0.120 0.000 0.318 304 G CA 1.308 46.364 45.100 -0.074 0.000 1.186 304 G HN 0.519 nan 8.290 nan 0.000 0.189 305 T N 1.923 116.420 114.554 -0.096 0.000 2.949 305 T HA 0.318 4.668 4.350 0.000 0.000 0.287 305 T C 0.032 174.684 174.700 -0.080 0.000 1.034 305 T CA -0.656 61.368 62.100 -0.127 0.000 1.018 305 T CB 1.321 70.123 68.868 -0.109 0.000 1.135 305 T HN 0.443 nan 8.240 nan 0.000 0.532 306 D N 2.128 122.481 120.400 -0.079 0.000 2.433 306 D HA 0.049 4.689 4.640 0.000 0.000 0.274 306 D C 1.178 177.472 176.300 -0.011 0.000 1.344 306 D CA 0.424 54.401 54.000 -0.039 0.000 0.989 306 D CB 0.168 40.952 40.800 -0.027 0.000 1.116 306 D HN 0.448 nan 8.370 nan 0.000 0.533 307 T N 1.245 115.799 114.554 0.000 0.000 2.896 307 T HA -0.189 4.162 4.350 0.000 0.000 0.270 307 T C 0.582 175.305 174.700 0.038 0.000 1.104 307 T CA 0.597 62.713 62.100 0.025 0.000 1.115 307 T CB -0.171 68.713 68.868 0.027 0.000 0.843 307 T HN 0.431 nan 8.240 nan 0.000 0.523 308 D N 0.007 120.429 120.400 0.036 0.000 2.243 308 D HA -0.008 4.632 4.640 0.000 0.000 0.237 308 D C 0.971 177.328 176.300 0.095 0.000 1.364 308 D CA -0.263 53.778 54.000 0.068 0.000 0.927 308 D CB 0.063 40.897 40.800 0.056 0.000 1.216 308 D HN 0.104 nan 8.370 nan 0.000 0.517 309 Y N 0.517 120.817 120.300 0.000 0.000 2.034 309 Y HA -0.268 4.282 4.550 0.000 0.000 0.269 309 Y C 1.413 177.312 175.900 -0.001 0.000 1.125 309 Y CA 2.560 60.657 58.100 -0.004 0.000 1.097 309 Y CB -0.257 38.193 38.460 -0.016 0.000 0.978 309 Y HN 0.508 nan 8.280 nan 0.000 0.480 310 D N -0.821 119.639 120.400 0.100 0.000 3.229 310 D HA -0.362 4.278 4.640 0.000 0.000 0.210 310 D C -0.528 175.662 176.300 -0.182 0.000 1.549 310 D CA 2.026 56.040 54.000 0.023 0.000 1.062 310 D CB -1.199 39.606 40.800 0.008 0.000 0.665 310 D HN 0.572 nan 8.370 nan 0.000 0.766 311 N N -1.938 116.697 118.700 -0.109 0.000 2.453 311 N HA 0.176 4.916 4.740 0.000 0.000 0.267 311 N C -0.101 175.548 175.510 0.232 0.000 1.482 311 N CA 0.607 53.502 53.050 -0.259 0.000 0.841 311 N CB 0.861 38.947 38.487 -0.669 0.000 1.408 311 N HN 0.354 nan 8.380 nan 0.000 0.490 312 T N -3.121 111.520 114.554 0.145 0.000 3.069 312 T HA 0.002 4.352 4.350 0.000 0.000 0.252 312 T C 1.101 175.869 174.700 0.112 0.000 1.053 312 T CA 0.159 62.365 62.100 0.177 0.000 0.964 312 T CB 0.036 68.948 68.868 0.075 0.000 1.005 312 T HN 0.074 nan 8.240 nan 0.000 0.532 313 D N 1.987 122.413 120.400 0.043 0.000 2.271 313 D HA -0.025 4.615 4.640 0.000 0.000 0.206 313 D C 0.638 176.960 176.300 0.036 0.000 0.967 313 D CA 0.412 54.428 54.000 0.026 0.000 0.867 313 D CB -0.194 40.600 40.800 -0.010 0.000 0.960 313 D HN 0.552 nan 8.370 nan 0.000 0.509 314 K N 0.817 121.269 120.400 0.086 0.000 2.185 314 K HA 0.441 4.761 4.320 0.000 0.000 0.269 314 K C 0.267 177.086 176.600 0.364 0.000 0.987 314 K CA -0.663 55.728 56.287 0.173 0.000 0.865 314 K CB 3.031 35.638 32.500 0.178 0.000 1.090 314 K HN -0.199 nan 8.250 nan 0.000 0.450 315 V N 2.644 122.689 119.914 0.219 0.000 2.423 315 V HA 0.076 4.196 4.120 0.000 0.000 0.233 315 V C 0.736 176.968 176.094 0.230 0.000 1.067 315 V CA 1.058 63.447 62.300 0.148 0.000 1.073 315 V CB -0.344 31.459 31.823 -0.034 0.000 0.715 315 V HN 1.008 nan 8.190 nan 0.000 0.485 316 M N -1.285 118.438 119.600 0.205 0.000 2.773 316 M HA 0.689 5.169 4.480 0.000 0.000 0.270 316 M C -1.063 175.311 176.300 0.123 0.000 1.238 316 M CA -0.895 54.557 55.300 0.255 0.000 0.832 316 M CB 2.206 34.786 32.600 -0.033 0.000 1.672 316 M HN -0.060 nan 8.290 nan 0.000 0.480 317 R N 0.835 121.418 120.500 0.138 0.000 2.368 317 R HA 0.697 5.037 4.340 0.000 0.000 0.302 317 R C -2.207 173.974 176.300 -0.198 0.000 1.002 317 R CA -0.300 55.744 56.100 -0.093 0.000 0.929 317 R CB 0.601 30.799 30.300 -0.170 0.000 1.073 317 R HN 0.637 nan 8.270 nan 0.000 0.464 318 F N 4.149 124.243 119.950 0.241 0.000 2.375 318 F HA 0.317 4.844 4.527 0.001 0.000 0.361 318 F C -0.302 175.646 175.800 0.246 0.000 1.117 318 F CA -0.909 57.262 58.000 0.285 0.000 1.037 318 F CB 1.604 40.858 39.000 0.424 0.000 1.192 318 F HN 0.102 nan 8.300 nan 0.000 0.452 319 V N 4.497 124.628 119.914 0.362 0.000 2.353 319 V HA 0.151 4.271 4.120 0.000 0.000 0.264 319 V C 0.144 176.387 176.094 0.248 0.000 1.049 319 V CA -0.939 61.511 62.300 0.251 0.000 0.896 319 V CB 0.637 32.554 31.823 0.158 0.000 1.025 319 V HN 0.448 nan 8.190 nan 0.000 0.475 320 V N 4.781 124.868 119.914 0.289 0.000 2.416 320 V HA 0.491 4.611 4.120 0.000 0.000 0.267 320 V C 0.689 176.880 176.094 0.162 0.000 1.007 320 V CA 0.678 63.128 62.300 0.250 0.000 1.102 320 V CB -0.535 31.530 31.823 0.402 0.000 1.035 320 V HN 1.061 nan 8.190 nan 0.000 0.473 321 A N 4.080 126.970 122.820 0.116 0.000 2.577 321 A HA 0.674 4.994 4.320 0.000 0.000 0.297 321 A C -0.885 176.750 177.584 0.085 0.000 1.060 321 A CA -0.597 51.499 52.037 0.098 0.000 0.697 321 A CB 1.295 20.353 19.000 0.097 0.000 1.281 321 A HN 0.678 nan 8.150 nan 0.000 0.402 322 D N 1.565 122.007 120.400 0.070 0.000 7.225 322 D HA -0.082 4.558 4.640 0.000 0.000 0.244 322 D C -1.137 175.193 176.300 0.051 0.000 2.037 322 D CA 1.352 55.388 54.000 0.060 0.000 1.877 322 D CB -0.100 40.742 40.800 0.070 0.000 0.736 322 D HN 0.838 nan 8.370 nan 0.000 0.444 323 D N 1.195 121.619 120.400 0.040 0.000 2.371 323 D HA 0.250 4.890 4.640 0.000 0.000 0.256 323 D C 0.555 176.870 176.300 0.024 0.000 1.193 323 D CA 0.016 54.035 54.000 0.031 0.000 0.881 323 D CB 2.051 42.866 40.800 0.026 0.000 1.143 323 D HN 0.323 nan 8.370 nan 0.000 0.473 324 T N 0.611 115.175 114.554 0.017 0.000 3.550 324 T HA 0.089 4.439 4.350 0.000 0.000 0.261 324 T C -0.193 174.505 174.700 -0.003 0.000 0.990 324 T CA 0.416 62.520 62.100 0.008 0.000 1.142 324 T CB 0.331 69.205 68.868 0.010 0.000 1.173 324 T HN 0.480 nan 8.240 nan 0.000 0.405 325 T N 2.127 116.674 114.554 -0.011 0.000 3.298 325 T HA 0.341 4.691 4.350 0.000 0.000 0.318 325 T C -0.193 174.492 174.700 -0.025 0.000 1.165 325 T CA -0.334 61.754 62.100 -0.021 0.000 1.557 325 T CB 1.203 70.051 68.868 -0.034 0.000 0.898 325 T HN 0.200 nan 8.240 nan 0.000 0.585 326 Q N 1.293 121.088 119.800 -0.009 0.000 2.220 326 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 326 Q C -1.062 174.936 176.000 -0.003 0.000 0.865 326 Q CA -1.033 54.768 55.803 -0.004 0.000 0.960 326 Q CB 0.026 28.773 28.738 0.014 0.000 1.097 326 Q HN 0.378 nan 8.270 nan 0.000 0.493 327 P HA -0.050 nan 4.420 nan 0.000 0.222 327 P C -0.426 176.870 177.300 -0.006 0.000 1.147 327 P CA 1.107 64.204 63.100 -0.004 0.000 0.790 327 P CB 0.201 31.897 31.700 -0.006 0.000 0.780 328 D N -2.800 117.592 120.400 -0.014 0.000 2.732 328 D HA 0.210 4.850 4.640 0.000 0.000 0.229 328 D C -0.444 175.842 176.300 -0.023 0.000 1.152 328 D CA -0.565 53.426 54.000 -0.015 0.000 0.854 328 D CB 0.936 41.726 40.800 -0.018 0.000 1.590 328 D HN -0.361 nan 8.370 nan 0.000 0.468 329 T N 1.534 116.080 114.554 -0.014 0.000 3.264 329 T HA 0.356 4.706 4.350 0.000 0.000 0.257 329 T C 0.548 175.235 174.700 -0.022 0.000 0.976 329 T CA 0.210 62.301 62.100 -0.014 0.000 0.908 329 T CB -0.484 68.392 68.868 0.014 0.000 1.082 329 T HN 0.497 nan 8.240 nan 0.000 0.567 330 S N 0.127 115.806 115.700 -0.035 0.000 4.118 330 S HA -0.184 4.286 4.470 0.000 0.000 0.624 330 S C 0.071 174.666 174.600 -0.008 0.000 1.929 330 S CA 0.718 58.899 58.200 -0.031 0.000 4.219 330 S CB -1.034 62.139 63.200 -0.044 0.000 0.206 330 S HN 0.543 nan 8.310 nan 0.000 0.525 331 V N 1.957 121.872 119.914 0.003 0.000 3.188 331 V HA 0.673 4.794 4.120 0.000 0.000 0.305 331 V C -1.048 175.061 176.094 0.025 0.000 1.232 331 V CA -0.237 62.072 62.300 0.013 0.000 1.043 331 V CB 2.024 33.855 31.823 0.014 0.000 1.068 331 V HN 1.275 nan 8.190 nan 0.000 0.439 332 V N 2.520 122.451 119.914 0.029 0.000 2.614 332 V HA 0.542 4.662 4.120 0.000 0.000 0.291 332 V C -2.394 173.728 176.094 0.046 0.000 1.049 332 V CA -1.745 60.578 62.300 0.039 0.000 1.038 332 V CB 0.577 32.423 31.823 0.037 0.000 0.980 332 V HN 0.798 nan 8.190 nan 0.000 0.481 333 P HA 0.270 nan 4.420 nan 0.000 0.263 333 P C 0.531 177.873 177.300 0.069 0.000 1.247 333 P CA 0.467 63.607 63.100 0.066 0.000 0.876 333 P CB 0.628 32.377 31.700 0.081 0.000 0.928 334 A N 5.142 127.999 122.820 0.062 0.000 2.582 334 A HA -0.054 4.266 4.320 0.000 0.000 0.183 334 A C 0.619 178.264 177.584 0.103 0.000 1.414 334 A CA 1.144 53.221 52.037 0.067 0.000 0.708 334 A CB -0.944 18.088 19.000 0.053 0.000 1.020 334 A HN 0.621 nan 8.150 nan 0.000 0.517 335 N N -0.785 117.983 118.700 0.114 0.000 2.804 335 N HA 0.456 5.196 4.740 0.000 0.000 0.251 335 N C 0.181 175.722 175.510 0.052 0.000 1.250 335 N CA -0.373 52.793 53.050 0.193 0.000 0.820 335 N CB 0.586 39.270 38.487 0.328 0.000 1.156 335 N HN 0.418 nan 8.380 nan 0.000 0.512 336 L N 0.042 121.283 121.223 0.030 0.000 2.107 336 L HA -0.364 3.976 4.340 0.000 0.000 0.240 336 L C 0.990 177.827 176.870 -0.055 0.000 1.115 336 L CA 1.774 56.610 54.840 -0.007 0.000 0.840 336 L CB -0.760 41.304 42.059 0.008 0.000 0.935 336 L HN 0.732 nan 8.230 nan 0.000 0.449 337 R N -2.019 118.401 120.500 -0.133 0.000 2.747 337 R HA 0.496 4.836 4.340 0.000 0.000 0.272 337 R C -1.375 174.805 176.300 -0.199 0.000 1.032 337 R CA -0.910 55.111 56.100 -0.132 0.000 0.896 337 R CB 0.867 31.108 30.300 -0.098 0.000 1.253 337 R HN -0.111 nan 8.270 nan 0.000 0.461 338 D N -0.003 120.303 120.400 -0.156 0.000 2.388 338 D HA 0.534 5.174 4.640 0.000 0.000 0.254 338 D C -0.841 175.317 176.300 -0.237 0.000 1.111 338 D CA -0.454 53.437 54.000 -0.183 0.000 0.993 338 D CB 1.869 42.590 40.800 -0.131 0.000 1.118 338 D HN 0.553 nan 8.370 nan 0.000 0.502 339 V N -0.638 119.054 119.914 -0.370 0.000 2.760 339 V HA 0.466 4.586 4.120 0.000 0.000 0.309 339 V C -2.344 173.412 176.094 -0.562 0.000 1.077 339 V CA -1.702 60.279 62.300 -0.531 0.000 0.910 339 V CB 1.739 33.015 31.823 -0.912 0.000 1.008 339 V HN 0.415 nan 8.190 nan 0.000 0.424 340 P HA 0.074 nan 4.420 nan 0.000 0.259 340 P C 0.320 177.572 177.300 -0.079 0.000 1.307 340 P CA 0.408 63.405 63.100 -0.173 0.000 0.768 340 P CB -0.458 31.186 31.700 -0.094 0.000 1.199 341 F N -2.660 117.291 119.950 0.001 0.000 2.713 341 F HA 0.463 4.991 4.527 0.001 0.000 0.294 341 F C -1.620 174.184 175.800 0.008 0.000 1.152 341 F CA -2.670 55.336 58.000 0.009 0.000 1.385 341 F CB -1.223 37.791 39.000 0.023 0.000 0.981 341 F HN -0.059 nan 8.300 nan 0.000 0.514 342 P HA 0.067 nan 4.420 nan 0.000 0.220 342 P C 0.114 177.479 177.300 0.109 0.000 1.154 342 P CA 0.779 63.957 63.100 0.130 0.000 0.830 342 P CB 0.236 31.939 31.700 0.004 0.000 0.803 343 S N 2.106 117.843 115.700 0.061 0.000 2.485 343 S HA 0.315 4.785 4.470 0.000 0.000 0.312 343 S C -2.280 172.333 174.600 0.022 0.000 1.102 343 S CA -0.633 57.581 58.200 0.025 0.000 1.066 343 S CB -0.367 62.824 63.200 -0.016 0.000 1.102 343 S HN 0.115 nan 8.310 nan 0.000 0.519 344 P HA 0.321 nan 4.420 nan 0.000 0.297 344 P C -0.775 176.533 177.300 0.014 0.000 1.342 344 P CA -0.463 62.655 63.100 0.030 0.000 0.801 344 P CB 0.852 32.576 31.700 0.039 0.000 0.920 345 T N 2.548 117.105 114.554 0.006 0.000 2.811 345 T HA 0.345 4.696 4.350 0.000 0.000 0.309 345 T C 0.286 175.006 174.700 0.033 0.000 1.005 345 T CA -0.304 61.804 62.100 0.012 0.000 0.955 345 T CB -0.182 68.686 68.868 -0.000 0.000 0.970 345 T HN 0.423 nan 8.240 nan 0.000 0.496 346 T N 2.468 117.041 114.554 0.031 0.000 2.806 346 T HA 0.617 4.967 4.350 0.000 0.000 0.290 346 T C -0.065 174.658 174.700 0.039 0.000 0.966 346 T CA -0.760 61.362 62.100 0.037 0.000 1.060 346 T CB 0.814 69.700 68.868 0.029 0.000 0.927 346 T HN 0.520 nan 8.240 nan 0.000 0.485 347 N N 0.225 118.954 118.700 0.048 0.000 3.204 347 N HA 0.530 5.270 4.740 0.000 0.000 0.285 347 N C -1.093 174.442 175.510 0.041 0.000 1.536 347 N CA -1.229 51.846 53.050 0.042 0.000 0.832 347 N CB 1.608 40.125 38.487 0.050 0.000 1.645 347 N HN 0.815 nan 8.380 nan 0.000 0.586 348 T N 0.126 114.697 114.554 0.029 0.000 2.779 348 T HA 0.333 4.683 4.350 0.000 0.000 0.296 348 T C -2.450 172.267 174.700 0.027 0.000 0.938 348 T CA -1.128 60.984 62.100 0.020 0.000 1.119 348 T CB 0.349 69.219 68.868 0.003 0.000 0.891 348 T HN 0.163 nan 8.240 nan 0.000 0.526 349 P HA 0.162 nan 4.420 nan 0.000 0.268 349 P C 0.204 177.498 177.300 -0.009 0.000 1.208 349 P CA -0.481 62.659 63.100 0.067 0.000 0.777 349 P CB 0.505 32.250 31.700 0.074 0.000 0.875 350 R N 1.859 122.339 120.500 -0.033 0.000 2.438 350 R HA 0.139 4.479 4.340 0.000 0.000 0.287 350 R C 0.195 176.287 176.300 -0.345 0.000 1.077 350 R CA -0.122 55.791 56.100 -0.313 0.000 1.034 350 R CB 0.363 30.285 30.300 -0.629 0.000 0.993 350 R HN 0.510 nan 8.270 nan 0.000 0.459 351 Q N 3.581 123.092 119.800 -0.481 0.000 2.360 351 Q HA 0.256 4.596 4.340 0.000 0.000 0.254 351 Q C -1.033 174.605 176.000 -0.604 0.000 0.975 351 Q CA -0.063 55.528 55.803 -0.353 0.000 0.912 351 Q CB 1.055 29.657 28.738 -0.226 0.000 1.212 351 Q HN 0.347 nan 8.270 nan 0.000 0.452 352 F N 1.477 121.388 119.950 -0.064 0.000 2.444 352 F HA 0.458 4.985 4.527 0.000 0.000 0.342 352 F C 0.368 176.132 175.800 -0.060 0.000 1.121 352 F CA -0.754 57.192 58.000 -0.091 0.000 0.997 352 F CB 1.559 40.554 39.000 -0.008 0.000 1.130 352 F HN 0.252 nan 8.300 nan 0.000 0.454 353 R N 2.336 122.792 120.500 -0.073 0.000 2.532 353 R HA 0.618 4.959 4.340 0.000 0.000 0.295 353 R C -0.579 175.559 176.300 -0.270 0.000 0.968 353 R CA -0.247 55.828 56.100 -0.042 0.000 0.916 353 R CB 1.281 31.559 30.300 -0.036 0.000 1.124 353 R HN 0.653 nan 8.270 nan 0.000 0.463 354 F N -0.762 119.193 119.950 0.009 0.000 2.182 354 F HA 0.245 4.772 4.527 0.000 0.000 0.254 354 F C 2.160 177.814 175.800 -0.243 0.000 0.972 354 F CA 0.092 58.026 58.000 -0.109 0.000 1.182 354 F CB -0.233 38.656 39.000 -0.184 0.000 1.382 354 F HN 0.697 nan 8.300 nan 0.000 0.718 355 G N 0.570 109.302 108.800 -0.113 0.000 2.625 355 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 355 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 355 G C 0.817 175.773 174.900 0.093 0.000 1.132 355 G CA 0.225 45.305 45.100 -0.034 0.000 0.782 355 G HN -0.113 nan 8.290 nan 0.000 0.538 356 R N 1.279 121.814 120.500 0.058 0.000 3.070 356 R HA 0.180 4.520 4.340 0.000 0.000 0.252 356 R C 0.752 177.077 176.300 0.042 0.000 1.370 356 R CA -0.089 56.040 56.100 0.048 0.000 1.482 356 R CB -0.226 30.091 30.300 0.029 0.000 1.220 356 R HN 0.234 nan 8.270 nan 0.000 0.622 357 T N -1.596 112.992 114.554 0.057 0.000 3.330 357 T HA 0.349 4.699 4.350 0.000 0.000 0.249 357 T C 0.793 175.560 174.700 0.111 0.000 0.980 357 T CA 0.093 62.240 62.100 0.079 0.000 0.920 357 T CB -0.009 68.901 68.868 0.072 0.000 1.065 357 T HN 0.618 nan 8.240 nan 0.000 0.588 358 G N 1.790 110.645 108.800 0.093 0.000 2.699 358 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 358 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 358 G C -2.410 172.542 174.900 0.087 0.000 1.301 358 G CA -0.617 44.547 45.100 0.107 0.000 0.816 358 G HN 0.276 nan 8.290 nan 0.000 0.595 359 P HA 0.150 nan 4.420 nan 0.000 0.196 359 P C 1.653 178.999 177.300 0.076 0.000 1.065 359 P CA 1.929 65.069 63.100 0.065 0.000 0.803 359 P CB -0.033 31.701 31.700 0.058 0.000 0.673 360 T N -2.030 112.579 114.554 0.091 0.000 3.324 360 T HA 0.031 4.381 4.350 0.000 0.000 0.250 360 T C 0.597 175.347 174.700 0.083 0.000 1.059 360 T CA 0.038 62.173 62.100 0.059 0.000 0.951 360 T CB -1.032 67.859 68.868 0.038 0.000 1.030 360 T HN 0.182 nan 8.240 nan 0.000 0.576 361 W N 1.699 122.982 121.300 -0.028 0.000 2.942 361 W HA 0.039 4.699 4.660 0.000 0.000 0.263 361 W C 1.622 178.116 176.519 -0.042 0.000 1.296 361 W CA 0.998 58.327 57.345 -0.028 0.000 1.504 361 W CB 0.072 29.526 29.460 -0.010 0.000 1.096 361 W HN 0.532 nan 8.180 nan 0.000 0.639 362 T N -2.489 112.095 114.554 0.050 0.000 8.985 362 T HA -0.360 3.990 4.350 0.000 0.000 0.339 362 T C 0.454 175.147 174.700 -0.011 0.000 1.929 362 T CA 1.209 63.273 62.100 -0.059 0.000 2.929 362 T CB -2.336 66.428 68.868 -0.173 0.000 2.454 362 T HN 0.174 nan 8.240 nan 0.000 1.140 363 I N 3.157 123.801 120.570 0.123 0.000 2.574 363 I HA 0.108 4.278 4.170 0.000 0.000 0.291 363 I C 0.592 176.795 176.117 0.143 0.000 1.131 363 I CA -0.077 61.325 61.300 0.171 0.000 1.352 363 I CB -0.155 38.061 38.000 0.360 0.000 1.431 363 I HN 0.308 nan 8.210 nan 0.000 0.543 364 N N 4.531 123.285 118.700 0.090 0.000 2.412 364 N HA 0.329 5.069 4.740 0.000 0.000 0.254 364 N C 0.136 175.712 175.510 0.110 0.000 1.232 364 N CA 0.386 53.482 53.050 0.076 0.000 0.880 364 N CB 0.736 39.243 38.487 0.032 0.000 1.076 364 N HN 0.730 nan 8.380 nan 0.000 0.458 365 G N -0.178 108.680 108.800 0.097 0.000 2.704 365 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 365 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 365 G C -1.490 173.411 174.900 0.001 0.000 1.421 365 G CA -0.554 44.585 45.100 0.065 0.000 0.870 365 G HN 0.375 nan 8.290 nan 0.000 0.492 366 V N 1.567 121.442 119.914 -0.065 0.000 2.333 366 V HA 0.510 4.630 4.120 0.000 0.000 0.274 366 V C 1.070 177.116 176.094 -0.080 0.000 1.028 366 V CA 0.475 62.638 62.300 -0.229 0.000 0.851 366 V CB 0.445 32.094 31.823 -0.290 0.000 1.000 366 V HN 2.233 nan 8.190 nan 0.000 0.456 367 A N 5.180 127.943 122.820 -0.094 0.000 2.560 367 A HA -0.220 4.101 4.320 0.000 0.000 0.299 367 A C 0.958 178.638 177.584 0.160 0.000 1.484 367 A CA 1.313 53.349 52.037 -0.001 0.000 0.749 367 A CB -1.601 17.394 19.000 -0.008 0.000 1.072 367 A HN 1.802 nan 8.150 nan 0.000 0.426 368 F N -4.604 115.307 119.950 -0.065 0.000 2.441 368 F HA -0.253 4.274 4.527 0.000 0.000 0.657 368 F C 1.026 176.799 175.800 -0.044 0.000 0.494 368 F CA 1.775 59.742 58.000 -0.056 0.000 1.141 368 F CB -1.664 37.301 39.000 -0.060 0.000 1.932 368 F HN 1.733 nan 8.300 nan 0.000 0.262 369 A N 1.536 124.393 122.820 0.060 0.000 2.316 369 A HA 0.549 4.869 4.320 0.000 0.000 0.284 369 A C -0.258 177.313 177.584 -0.021 0.000 1.115 369 A CA 0.333 52.347 52.037 -0.038 0.000 0.812 369 A CB 0.311 19.308 19.000 -0.005 0.000 1.064 369 A HN 0.334 nan 8.150 nan 0.000 0.489 370 D N 0.984 121.366 120.400 -0.030 0.000 2.272 370 D HA 0.366 5.006 4.640 0.000 0.000 0.247 370 D C 0.940 177.240 176.300 0.001 0.000 0.990 370 D CA -0.646 53.360 54.000 0.011 0.000 0.931 370 D CB 0.906 41.730 40.800 0.040 0.000 1.195 370 D HN 0.104 nan 8.370 nan 0.000 0.477 371 V N 0.483 120.395 119.914 -0.002 0.000 2.490 371 V HA -0.256 3.864 4.120 0.000 0.000 0.250 371 V C 2.314 178.406 176.094 -0.004 0.000 1.061 371 V CA 1.470 63.740 62.300 -0.051 0.000 1.064 371 V CB -1.039 30.691 31.823 -0.155 0.000 0.670 371 V HN 0.550 nan 8.190 nan 0.000 0.461 372 Q N -0.009 119.832 119.800 0.068 0.000 2.368 372 Q HA -0.189 4.151 4.340 0.000 0.000 0.210 372 Q C 1.724 177.747 176.000 0.038 0.000 0.982 372 Q CA 1.274 57.132 55.803 0.091 0.000 0.884 372 Q CB -0.078 28.723 28.738 0.104 0.000 0.933 372 Q HN 0.716 nan 8.270 nan 0.000 0.460 373 N N -0.163 118.546 118.700 0.015 0.000 1.785 373 N HA 0.174 4.914 4.740 0.000 0.000 0.207 373 N C -0.661 174.858 175.510 0.015 0.000 1.228 373 N CA 0.077 53.124 53.050 -0.005 0.000 0.988 373 N CB 0.557 39.018 38.487 -0.044 0.000 1.281 373 N HN -0.188 nan 8.380 nan 0.000 0.374 374 R N 0.265 120.773 120.500 0.014 0.000 2.538 374 R HA 0.382 4.722 4.340 0.000 0.000 0.292 374 R C -0.557 175.786 176.300 0.071 0.000 1.008 374 R CA -0.591 55.535 56.100 0.043 0.000 0.896 374 R CB 0.992 31.308 30.300 0.027 0.000 1.187 374 R HN 0.513 nan 8.270 nan 0.000 0.440 375 L N 2.013 123.304 121.223 0.113 0.000 2.332 375 L HA 0.347 4.687 4.340 0.000 0.000 0.219 375 L C -0.594 176.390 176.870 0.191 0.000 1.199 375 L CA -0.023 54.918 54.840 0.168 0.000 0.830 375 L CB 0.255 42.442 42.059 0.213 0.000 1.192 375 L HN 0.541 nan 8.230 nan 0.000 0.571 376 L N -1.124 120.270 121.223 0.285 0.000 3.055 376 L HA 0.556 4.896 4.340 0.000 0.000 0.230 376 L C 0.508 177.569 176.870 0.319 0.000 2.033 376 L CA -0.815 54.211 54.840 0.310 0.000 2.253 376 L CB -0.007 42.323 42.059 0.452 0.000 2.286 376 L HN 0.852 nan 8.230 nan 0.000 0.575 377 A N 1.807 124.829 122.820 0.338 0.000 2.602 377 A HA -0.083 4.237 4.320 0.000 0.000 0.257 377 A C -0.289 177.478 177.584 0.304 0.000 0.973 377 A CA 0.460 52.655 52.037 0.263 0.000 0.862 377 A CB -0.913 18.214 19.000 0.211 0.000 0.855 377 A HN 0.540 nan 8.150 nan 0.000 0.492 378 N N 1.659 120.476 118.700 0.195 0.000 2.422 378 N HA 0.410 5.150 4.740 0.000 0.000 0.266 378 N C -1.083 174.508 175.510 0.135 0.000 1.007 378 N CA -0.179 52.977 53.050 0.175 0.000 0.941 378 N CB 1.721 40.279 38.487 0.118 0.000 1.115 378 N HN 0.324 nan 8.380 nan 0.000 0.492 379 V N 4.750 124.747 119.914 0.138 0.000 2.349 379 V HA 0.287 4.407 4.120 0.000 0.000 0.284 379 V C -2.179 173.950 176.094 0.060 0.000 1.014 379 V CA -1.912 60.394 62.300 0.010 0.000 0.826 379 V CB 1.862 33.500 31.823 -0.309 0.000 1.009 379 V HN 0.449 nan 8.190 nan 0.000 0.431 380 P HA 0.004 nan 4.420 nan 0.000 0.261 380 P C -0.121 177.259 177.300 0.133 0.000 1.173 380 P CA 0.335 63.494 63.100 0.098 0.000 0.760 380 P CB 0.373 32.125 31.700 0.085 0.000 0.783 381 V N 3.032 123.036 119.914 0.149 0.000 2.715 381 V HA 0.364 4.484 4.120 0.000 0.000 0.299 381 V C 1.661 177.846 176.094 0.152 0.000 1.054 381 V CA 1.162 63.566 62.300 0.173 0.000 1.077 381 V CB -0.085 31.836 31.823 0.163 0.000 0.972 381 V HN 0.994 nan 8.190 nan 0.000 0.484 382 G N 3.194 112.092 108.800 0.162 0.000 2.157 382 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 382 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 382 G C 0.260 175.430 174.900 0.450 0.000 0.979 382 G CA 0.112 45.360 45.100 0.247 0.000 0.650 382 G HN 0.777 nan 8.290 nan 0.000 0.529 383 T N 0.395 115.178 114.554 0.382 0.000 2.845 383 T HA 0.528 4.878 4.350 0.000 0.000 0.288 383 T C 0.143 175.148 174.700 0.508 0.000 0.980 383 T CA 0.345 62.649 62.100 0.341 0.000 1.071 383 T CB 2.290 71.287 68.868 0.215 0.000 0.941 383 T HN 1.105 nan 8.240 nan 0.000 0.487 384 V N 4.423 124.499 119.914 0.270 0.000 2.328 384 V HA 0.491 4.611 4.120 0.000 0.000 0.278 384 V C -0.438 175.790 176.094 0.223 0.000 1.021 384 V CA -0.471 61.952 62.300 0.205 0.000 0.838 384 V CB 0.864 32.661 31.823 -0.045 0.000 0.999 384 V HN 0.785 nan 8.190 nan 0.000 0.447 385 E N 5.736 126.145 120.200 0.347 0.000 2.212 385 E HA 0.518 4.868 4.350 0.000 0.000 0.270 385 E C -0.812 175.930 176.600 0.236 0.000 0.956 385 E CA -0.855 55.748 56.400 0.338 0.000 0.825 385 E CB 2.178 32.191 29.700 0.522 0.000 1.167 385 E HN 0.616 nan 8.360 nan 0.000 0.400 386 R N 2.114 122.772 120.500 0.263 0.000 2.280 386 R HA 0.181 4.521 4.340 0.000 0.000 0.326 386 R C -0.672 175.866 176.300 0.397 0.000 1.080 386 R CA -0.540 55.694 56.100 0.224 0.000 1.002 386 R CB 0.383 30.765 30.300 0.136 0.000 1.136 386 R HN 0.315 nan 8.270 nan 0.000 0.509 387 W N 1.400 122.727 121.300 0.046 0.000 2.215 387 W HA 0.261 4.921 4.660 0.001 0.000 0.342 387 W C 0.715 177.267 176.519 0.055 0.000 1.237 387 W CA -0.462 56.931 57.345 0.079 0.000 1.283 387 W CB 0.468 29.967 29.460 0.066 0.000 1.131 387 W HN 0.343 nan 8.180 nan 0.000 0.606 388 E N 2.018 122.401 120.200 0.304 0.000 2.241 388 E HA 0.293 4.643 4.350 0.000 0.000 0.263 388 E C -1.581 175.183 176.600 0.274 0.000 0.882 388 E CA -0.613 55.906 56.400 0.199 0.000 0.769 388 E CB 1.120 30.886 29.700 0.109 0.000 1.185 388 E HN 0.090 nan 8.360 nan 0.000 0.415 389 L N 5.463 126.844 121.223 0.264 0.000 2.295 389 L HA 0.534 4.874 4.340 0.000 0.000 0.285 389 L C -0.064 176.979 176.870 0.288 0.000 1.035 389 L CA -0.614 54.456 54.840 0.382 0.000 0.806 389 L CB 0.763 42.968 42.059 0.242 0.000 1.214 389 L HN 0.581 nan 8.230 nan 0.000 0.426 390 I N 3.368 124.170 120.570 0.387 0.000 2.411 390 I HA 0.298 4.468 4.170 0.000 0.000 0.284 390 I C -0.196 176.078 176.117 0.262 0.000 1.012 390 I CA -0.383 61.062 61.300 0.242 0.000 1.119 390 I CB 1.731 39.825 38.000 0.158 0.000 1.261 390 I HN 0.505 nan 8.210 nan 0.000 0.448 391 N N 5.114 123.926 118.700 0.188 0.000 2.476 391 N HA 0.424 5.164 4.740 0.000 0.000 0.257 391 N C 0.292 175.892 175.510 0.149 0.000 0.970 391 N CA -0.434 52.724 53.050 0.181 0.000 0.938 391 N CB 1.889 40.519 38.487 0.239 0.000 1.144 391 N HN 0.668 nan 8.380 nan 0.000 0.500 392 A N 2.428 125.327 122.820 0.132 0.000 2.291 392 A HA 0.396 4.716 4.320 0.000 0.000 0.220 392 A C 1.378 179.040 177.584 0.129 0.000 1.262 392 A CA 0.370 52.471 52.037 0.106 0.000 0.867 392 A CB -0.972 18.073 19.000 0.076 0.000 0.888 392 A HN 1.127 nan 8.150 nan 0.000 0.487 393 G N -0.816 108.094 108.800 0.184 0.000 2.175 393 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 393 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 393 G C 0.235 175.312 174.900 0.294 0.000 0.982 393 G CA 0.240 45.464 45.100 0.206 0.000 0.641 393 G HN 0.477 nan 8.290 nan 0.000 0.527 394 N N -0.307 118.563 118.700 0.283 0.000 2.301 394 N HA 0.201 4.941 4.740 0.000 0.000 0.247 394 N C 1.476 177.063 175.510 0.127 0.000 1.347 394 N CA 0.573 53.767 53.050 0.240 0.000 0.844 394 N CB 0.780 39.356 38.487 0.149 0.000 1.332 394 N HN 0.414 nan 8.380 nan 0.000 0.494 395 G N -0.683 108.313 108.800 0.325 0.000 3.233 395 G HA2 0.100 4.060 3.960 0.000 0.000 0.234 395 G HA3 0.100 4.060 3.960 0.000 0.000 0.234 395 G C 0.257 175.445 174.900 0.480 0.000 1.137 395 G CA -0.093 45.256 45.100 0.415 0.000 0.763 395 G HN 0.138 nan 8.290 nan 0.000 0.549 396 W N -0.284 121.180 121.300 0.274 0.000 2.293 396 W HA -0.267 4.393 4.660 0.000 0.000 0.285 396 W C 1.070 177.622 176.519 0.054 0.000 1.834 396 W CA 1.255 58.685 57.345 0.141 0.000 1.977 396 W CB -2.041 27.517 29.460 0.162 0.000 0.939 396 W HN 0.565 nan 8.180 nan 0.000 0.450 397 T N 0.248 114.899 114.554 0.162 0.000 2.893 397 T HA 0.744 5.094 4.350 0.000 0.000 0.291 397 T C -0.812 173.878 174.700 -0.017 0.000 1.028 397 T CA -0.489 61.699 62.100 0.147 0.000 0.995 397 T CB 2.199 71.300 68.868 0.389 0.000 1.051 397 T HN 0.425 nan 8.240 nan 0.000 0.470 398 H N 2.728 122.075 119.070 0.462 0.000 2.699 398 H HA 0.286 4.842 4.556 0.000 0.000 0.256 398 H C -2.886 172.625 175.328 0.306 0.000 1.376 398 H CA -1.475 54.781 56.048 0.346 0.000 1.549 398 H CB 1.388 31.290 29.762 0.233 0.000 1.686 398 H HN 0.512 nan 8.280 nan 0.000 0.550 399 P HA 0.021 nan 4.420 nan 0.000 0.264 399 P C 0.164 177.620 177.300 0.261 0.000 1.236 399 P CA -0.087 63.207 63.100 0.323 0.000 0.811 399 P CB 0.560 32.333 31.700 0.121 0.000 0.840 400 I N 4.394 125.070 120.570 0.178 0.000 2.342 400 I HA 0.203 4.373 4.170 0.000 0.000 0.291 400 I C 0.784 177.078 176.117 0.296 0.000 1.010 400 I CA -0.545 60.813 61.300 0.098 0.000 1.308 400 I CB -0.236 37.640 38.000 -0.207 0.000 1.400 400 I HN 0.434 nan 8.210 nan 0.000 0.488 401 H N 6.932 126.103 119.070 0.168 0.000 2.469 401 H HA 0.674 5.230 4.556 0.000 0.000 0.342 401 H C -0.974 174.509 175.328 0.259 0.000 1.115 401 H CA -0.540 55.642 56.048 0.223 0.000 1.204 401 H CB 1.260 31.164 29.762 0.236 0.000 1.492 401 H HN 0.458 nan 8.280 nan 0.000 0.499 402 I N 4.637 125.051 120.570 -0.260 0.000 2.530 402 I HA 0.260 4.430 4.170 0.000 0.000 0.297 402 I C 0.075 176.032 176.117 -0.267 0.000 1.011 402 I CA -0.827 60.422 61.300 -0.085 0.000 1.107 402 I CB 1.742 39.774 38.000 0.053 0.000 1.285 402 I HN 0.562 nan 8.210 nan 0.000 0.436 403 H N 4.589 123.647 119.070 -0.019 0.000 2.483 403 H HA 0.330 4.886 4.556 0.000 0.000 0.338 403 H C 0.554 175.940 175.328 0.097 0.000 1.152 403 H CA -0.534 55.584 56.048 0.117 0.000 1.264 403 H CB 2.392 32.371 29.762 0.361 0.000 1.510 403 H HN 0.706 nan 8.280 nan 0.000 0.530 404 L N 1.624 122.917 121.223 0.116 0.000 3.246 404 L HA -0.296 4.045 4.340 0.000 0.000 0.368 404 L C -0.378 176.484 176.870 -0.014 0.000 3.893 404 L CA 1.628 56.459 54.840 -0.016 0.000 1.714 404 L CB -1.336 40.484 42.059 -0.398 0.000 3.108 404 L HN 0.407 nan 8.230 nan 0.000 0.819 405 V N 2.440 122.311 119.914 -0.071 0.000 2.963 405 V HA 0.265 4.385 4.120 0.000 0.000 0.306 405 V C -0.272 175.698 176.094 -0.207 0.000 1.077 405 V CA 0.450 62.638 62.300 -0.187 0.000 1.124 405 V CB 0.942 32.544 31.823 -0.369 0.000 0.987 405 V HN 0.452 nan 8.190 nan 0.000 0.487 406 D N 5.431 125.692 120.400 -0.230 0.000 2.425 406 D HA 0.371 5.012 4.640 0.000 0.000 0.240 406 D C -0.624 175.552 176.300 -0.207 0.000 1.080 406 D CA -0.002 53.829 54.000 -0.282 0.000 0.836 406 D CB 1.474 42.155 40.800 -0.199 0.000 1.125 406 D HN 0.347 nan 8.370 nan 0.000 0.525 407 F N -0.484 119.418 119.950 -0.081 0.000 2.509 407 F HA 0.586 5.113 4.527 0.000 0.000 0.334 407 F C 0.048 175.849 175.800 0.003 0.000 1.060 407 F CA -1.435 56.516 58.000 -0.081 0.000 0.997 407 F CB 1.211 40.128 39.000 -0.138 0.000 1.271 407 F HN -0.092 nan 8.300 nan 0.000 0.488 408 K N 1.861 122.454 120.400 0.321 0.000 2.307 408 K HA 0.519 4.839 4.320 0.000 0.000 0.263 408 K C -1.398 175.283 176.600 0.136 0.000 0.973 408 K CA -0.902 55.492 56.287 0.178 0.000 0.846 408 K CB 1.897 34.400 32.500 0.005 0.000 1.100 408 K HN 0.842 nan 8.250 nan 0.000 0.438 409 V N 7.920 127.925 119.914 0.151 0.000 2.485 409 V HA 0.062 4.182 4.120 0.000 0.000 0.287 409 V C 0.876 176.962 176.094 -0.013 0.000 1.022 409 V CA 0.333 62.677 62.300 0.074 0.000 1.067 409 V CB 0.152 32.048 31.823 0.121 0.000 0.967 409 V HN 0.837 nan 8.190 nan 0.000 0.479 410 I N 3.954 124.514 120.570 -0.018 0.000 4.181 410 I HA 0.461 4.631 4.170 0.000 0.000 0.331 410 I C 0.364 176.470 176.117 -0.019 0.000 1.312 410 I CA 0.473 61.751 61.300 -0.036 0.000 1.146 410 I CB 0.725 38.708 38.000 -0.028 0.000 1.074 410 I HN 0.726 nan 8.210 nan 0.000 0.402 411 S N 1.283 116.981 115.700 -0.003 0.000 2.586 411 S HA 0.445 4.915 4.470 0.000 0.000 0.296 411 S C -0.989 173.618 174.600 0.012 0.000 1.120 411 S CA -0.800 57.401 58.200 0.002 0.000 0.927 411 S CB 1.596 64.799 63.200 0.004 0.000 1.114 411 S HN 0.451 nan 8.310 nan 0.000 0.453 412 R N 2.242 122.747 120.500 0.010 0.000 2.337 412 R HA 0.500 4.840 4.340 0.000 0.000 0.319 412 R C -0.320 175.982 176.300 0.003 0.000 0.954 412 R CA -0.314 55.793 56.100 0.012 0.000 0.840 412 R CB 1.060 31.369 30.300 0.015 0.000 1.164 412 R HN 0.737 nan 8.270 nan 0.000 0.472 413 T N 2.510 117.068 114.554 0.006 0.000 4.597 413 T HA -0.006 4.344 4.350 0.000 0.000 0.214 413 T C 0.364 175.057 174.700 -0.011 0.000 0.868 413 T CA 0.797 62.898 62.100 0.001 0.000 1.157 413 T CB -0.368 68.505 68.868 0.009 0.000 1.378 413 T HN 0.658 nan 8.240 nan 0.000 1.011 414 S N 0.897 116.589 115.700 -0.014 0.000 5.086 414 S HA 0.467 4.937 4.470 0.000 0.000 0.156 414 S C 0.992 175.584 174.600 -0.013 0.000 1.290 414 S CA 0.249 58.434 58.200 -0.026 0.000 1.070 414 S CB -0.356 62.817 63.200 -0.044 0.000 2.069 414 S HN 0.560 nan 8.310 nan 0.000 0.699 415 G N 2.165 110.963 108.800 -0.004 0.000 2.368 415 G HA2 0.282 4.242 3.960 0.000 0.000 0.233 415 G HA3 0.282 4.242 3.960 0.000 0.000 0.233 415 G C -0.255 174.644 174.900 -0.002 0.000 1.267 415 G CA 0.151 45.254 45.100 0.006 0.000 0.873 415 G HN 0.651 nan 8.290 nan 0.000 0.539 416 N N -0.162 118.537 118.700 -0.001 0.000 3.427 416 N HA 0.230 4.970 4.740 0.000 0.000 0.364 416 N C 0.748 176.254 175.510 -0.006 0.000 1.538 416 N CA -0.647 52.400 53.050 -0.004 0.000 0.662 416 N CB 1.108 39.593 38.487 -0.004 0.000 1.881 416 N HN 0.578 nan 8.380 nan 0.000 0.634 417 N N -0.923 117.774 118.700 -0.006 0.000 2.984 417 N HA -0.231 4.509 4.740 0.000 0.000 0.227 417 N C -0.268 175.238 175.510 -0.007 0.000 0.903 417 N CA 1.175 54.221 53.050 -0.007 0.000 0.995 417 N CB -0.864 37.618 38.487 -0.009 0.000 1.065 417 N HN 0.659 nan 8.380 nan 0.000 0.585 418 A N -2.227 120.589 122.820 -0.007 0.000 3.421 418 A HA 0.190 4.510 4.320 0.000 0.000 0.192 418 A C 1.179 178.759 177.584 -0.007 0.000 1.395 418 A CA 0.682 52.715 52.037 -0.007 0.000 1.256 418 A CB 0.093 19.089 19.000 -0.007 0.000 0.943 418 A HN 0.164 nan 8.150 nan 0.000 0.399 419 R N -1.062 119.433 120.500 -0.009 0.000 2.350 419 R HA 0.563 4.903 4.340 0.000 0.000 0.116 419 R C 1.463 177.757 176.300 -0.009 0.000 1.612 419 R CA 1.913 58.008 56.100 -0.010 0.000 1.379 419 R CB -0.976 29.316 30.300 -0.013 0.000 1.174 419 R HN 0.780 nan 8.270 nan 0.000 0.442 420 T N -2.989 111.558 114.554 -0.013 0.000 3.792 420 T HA 0.224 4.574 4.350 0.000 0.000 0.290 420 T C 0.508 175.201 174.700 -0.012 0.000 0.946 420 T CA -0.192 61.902 62.100 -0.010 0.000 1.172 420 T CB -0.522 68.342 68.868 -0.006 0.000 1.095 420 T HN -0.016 nan 8.240 nan 0.000 0.453 421 V N 2.852 122.753 119.914 -0.021 0.000 3.036 421 V HA 0.612 4.732 4.120 0.000 0.000 0.308 421 V C 0.449 176.500 176.094 -0.071 0.000 1.070 421 V CA -0.739 61.544 62.300 -0.028 0.000 1.056 421 V CB 1.120 32.926 31.823 -0.027 0.000 1.084 421 V HN 0.415 nan 8.190 nan 0.000 0.471 422 M N 3.144 122.672 119.600 -0.120 0.000 2.197 422 M HA 0.320 4.800 4.480 0.000 0.000 0.305 422 M C -1.622 174.449 176.300 -0.382 0.000 1.162 422 M CA -1.460 53.653 55.300 -0.312 0.000 1.099 422 M CB 0.588 32.881 32.600 -0.511 0.000 1.430 422 M HN 0.317 nan 8.290 nan 0.000 0.481 423 P HA -0.087 nan 4.420 nan 0.000 0.214 423 P C 0.806 177.989 177.300 -0.195 0.000 1.162 423 P CA 1.610 64.549 63.100 -0.268 0.000 0.871 423 P CB -0.293 31.308 31.700 -0.165 0.000 0.783 424 Y N -0.220 120.065 120.300 -0.024 0.000 2.421 424 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 424 Y C 1.491 177.433 175.900 0.070 0.000 1.136 424 Y CA 0.389 58.467 58.100 -0.037 0.000 1.255 424 Y CB -1.912 36.393 38.460 -0.259 0.000 0.991 424 Y HN -0.016 nan 8.280 nan 0.000 0.552 425 E N 0.510 120.679 120.200 -0.053 0.000 2.357 425 E HA -0.033 4.317 4.350 0.000 0.000 0.194 425 E C 1.226 177.880 176.600 0.090 0.000 1.177 425 E CA 0.139 56.617 56.400 0.129 0.000 0.998 425 E CB -0.052 29.684 29.700 0.059 0.000 1.106 425 E HN 0.437 nan 8.360 nan 0.000 0.470 426 S N -0.800 114.959 115.700 0.099 0.000 2.492 426 S HA 0.101 4.571 4.470 0.000 0.000 0.218 426 S C 0.962 175.668 174.600 0.177 0.000 1.016 426 S CA 0.266 58.512 58.200 0.078 0.000 0.916 426 S CB 0.461 63.714 63.200 0.089 0.000 0.791 426 S HN 0.415 nan 8.310 nan 0.000 0.513 427 G N 1.168 110.127 108.800 0.266 0.000 2.714 427 G HA2 0.497 4.457 3.960 0.000 0.000 0.197 427 G HA3 0.497 4.457 3.960 0.000 0.000 0.197 427 G C -0.867 174.228 174.900 0.326 0.000 1.449 427 G CA -0.388 44.936 45.100 0.374 0.000 1.065 427 G HN 0.228 nan 8.290 nan 0.000 0.575 428 L N 0.805 122.173 121.223 0.242 0.000 2.325 428 L HA 0.521 4.861 4.340 0.000 0.000 0.279 428 L C 0.358 177.240 176.870 0.020 0.000 1.054 428 L CA -0.569 54.349 54.840 0.129 0.000 0.804 428 L CB 1.544 43.644 42.059 0.067 0.000 1.200 428 L HN 0.425 nan 8.230 nan 0.000 0.436 429 K N 1.474 121.791 120.400 -0.138 0.000 2.372 429 K HA 0.580 4.900 4.320 0.000 0.000 0.251 429 K C -0.570 175.627 176.600 -0.672 0.000 1.055 429 K CA -0.515 55.623 56.287 -0.247 0.000 0.879 429 K CB 1.950 34.431 32.500 -0.032 0.000 1.384 429 K HN 0.536 nan 8.250 nan 0.000 0.465 430 D N -1.571 118.539 120.400 -0.483 0.000 2.480 430 D HA 0.123 4.763 4.640 0.000 0.000 0.276 430 D C -0.471 175.962 176.300 0.222 0.000 1.294 430 D CA -0.014 53.689 54.000 -0.495 0.000 0.829 430 D CB 0.326 41.066 40.800 -0.100 0.000 1.242 430 D HN 0.092 nan 8.370 nan 0.000 0.513 431 V N 1.203 121.305 119.914 0.314 0.000 2.733 431 V HA 0.680 4.800 4.120 0.000 0.000 0.306 431 V C -0.454 175.907 176.094 0.445 0.000 1.084 431 V CA -0.984 61.614 62.300 0.497 0.000 0.905 431 V CB 2.224 34.249 31.823 0.337 0.000 1.010 431 V HN 0.268 nan 8.190 nan 0.000 0.424 432 V N 0.681 120.881 119.914 0.477 0.000 2.962 432 V HA 0.772 4.893 4.120 0.000 0.000 0.313 432 V C -1.508 174.823 176.094 0.396 0.000 1.099 432 V CA -0.727 61.820 62.300 0.411 0.000 0.971 432 V CB 2.238 34.279 31.823 0.365 0.000 1.028 432 V HN 0.870 nan 8.190 nan 0.000 0.430 433 W N 4.677 126.085 121.300 0.180 0.000 2.316 433 W HA 0.696 5.356 4.660 0.000 0.000 0.311 433 W C -0.742 175.836 176.519 0.098 0.000 1.217 433 W CA -1.869 55.555 57.345 0.131 0.000 1.199 433 W CB 1.190 30.725 29.460 0.125 0.000 1.202 433 W HN 0.675 nan 8.180 nan 0.000 0.528 434 L N 7.795 129.184 121.223 0.277 0.000 2.321 434 L HA 0.363 4.703 4.340 0.000 0.000 0.272 434 L C 1.149 177.842 176.870 -0.296 0.000 1.050 434 L CA -0.644 54.189 54.840 -0.012 0.000 0.893 434 L CB -0.095 42.032 42.059 0.115 0.000 1.272 434 L HN 0.557 nan 8.230 nan 0.000 0.435 435 G N 2.339 110.688 108.800 -0.751 0.000 2.631 435 G HA2 0.172 4.132 3.960 0.000 0.000 0.271 435 G HA3 0.172 4.132 3.960 0.000 0.000 0.271 435 G C 0.120 174.859 174.900 -0.269 0.000 1.302 435 G CA -0.663 43.953 45.100 -0.807 0.000 1.002 435 G HN 0.560 nan 8.290 nan 0.000 0.519 436 R N -0.187 120.196 120.500 -0.195 0.000 2.481 436 R HA -0.052 4.288 4.340 0.000 0.000 0.291 436 R C 0.583 176.871 176.300 -0.019 0.000 0.934 436 R CA 0.131 56.207 56.100 -0.039 0.000 1.116 436 R CB 0.017 30.279 30.300 -0.063 0.000 0.895 436 R HN 0.529 nan 8.270 nan 0.000 0.410 437 R N 2.597 123.135 120.500 0.065 0.000 2.672 437 R HA -0.241 4.099 4.340 0.000 0.000 0.268 437 R C -1.447 174.861 176.300 0.014 0.000 0.935 437 R CA 1.120 57.255 56.100 0.057 0.000 0.776 437 R CB -0.900 29.430 30.300 0.050 0.000 1.954 437 R HN 0.732 nan 8.270 nan 0.000 0.523 438 E N 1.295 121.509 120.200 0.024 0.000 2.278 438 E HA 0.309 4.659 4.350 0.000 0.000 0.272 438 E C -1.051 175.574 176.600 0.041 0.000 0.890 438 E CA -0.735 55.665 56.400 -0.000 0.000 0.770 438 E CB 1.789 31.451 29.700 -0.062 0.000 1.212 438 E HN 0.392 nan 8.360 nan 0.000 0.415 439 T N 2.239 116.817 114.554 0.040 0.000 2.767 439 T HA 0.466 4.816 4.350 0.000 0.000 0.284 439 T C -0.710 174.019 174.700 0.049 0.000 0.973 439 T CA -0.377 61.759 62.100 0.061 0.000 0.996 439 T CB 0.881 69.781 68.868 0.053 0.000 0.927 439 T HN 0.096 nan 8.240 nan 0.000 0.456 440 V N 3.775 123.728 119.914 0.065 0.000 2.876 440 V HA 0.705 4.825 4.120 0.000 0.000 0.312 440 V C -0.560 175.568 176.094 0.057 0.000 1.085 440 V CA -0.791 61.539 62.300 0.050 0.000 0.945 440 V CB 2.264 34.114 31.823 0.045 0.000 1.017 440 V HN 0.624 nan 8.190 nan 0.000 0.428 441 V N 5.654 125.589 119.914 0.035 0.000 2.735 441 V HA 0.905 5.025 4.120 0.000 0.000 0.310 441 V C -0.957 175.131 176.094 -0.010 0.000 1.061 441 V CA -0.286 62.038 62.300 0.039 0.000 0.913 441 V CB 2.126 33.978 31.823 0.049 0.000 1.005 441 V HN 1.014 nan 8.190 nan 0.000 0.428 442 V N 2.845 122.730 119.914 -0.049 0.000 2.925 442 V HA 0.751 4.871 4.120 0.000 0.000 0.311 442 V C -0.807 175.249 176.094 -0.065 0.000 1.104 442 V CA -0.655 61.568 62.300 -0.127 0.000 0.954 442 V CB 1.821 33.338 31.823 -0.510 0.000 1.022 442 V HN 1.017 nan 8.190 nan 0.000 0.427 443 E N 1.876 122.072 120.200 -0.006 0.000 2.179 443 E HA 0.842 5.192 4.350 0.000 0.000 0.275 443 E C -0.513 176.087 176.600 -0.001 0.000 0.945 443 E CA -0.479 55.926 56.400 0.009 0.000 0.792 443 E CB 1.923 31.641 29.700 0.030 0.000 1.125 443 E HN 1.345 nan 8.360 nan 0.000 0.397 444 A N 3.200 125.960 122.820 -0.101 0.000 2.549 444 A HA 0.420 4.740 4.320 0.000 0.000 0.297 444 A C -1.835 175.588 177.584 -0.268 0.000 1.061 444 A CA -0.686 51.204 52.037 -0.246 0.000 0.690 444 A CB 1.350 20.019 19.000 -0.553 0.000 1.287 444 A HN 0.697 nan 8.150 nan 0.000 0.402 445 H N 1.209 120.078 119.070 -0.335 0.000 2.541 445 H HA 0.504 5.061 4.556 0.000 0.000 0.316 445 H C -1.239 173.915 175.328 -0.291 0.000 1.043 445 H CA -0.690 55.237 56.048 -0.201 0.000 1.232 445 H CB 0.399 30.113 29.762 -0.079 0.000 1.406 445 H HN 0.519 nan 8.280 nan 0.000 0.469 446 Y N 3.612 123.957 120.300 0.074 0.000 2.740 446 Y HA 0.262 4.812 4.550 0.000 0.000 0.356 446 Y C 1.514 177.347 175.900 -0.111 0.000 1.101 446 Y CA 0.347 58.436 58.100 -0.018 0.000 1.477 446 Y CB -0.050 38.455 38.460 0.074 0.000 1.296 446 Y HN 0.747 nan 8.280 nan 0.000 0.507 447 A N -0.259 122.340 122.820 -0.369 0.000 2.095 447 A HA 0.126 4.446 4.320 0.000 0.000 0.212 447 A C -0.383 177.041 177.584 -0.268 0.000 1.162 447 A CA 0.120 51.897 52.037 -0.433 0.000 0.753 447 A CB -0.887 17.498 19.000 -1.025 0.000 0.840 447 A HN 0.300 nan 8.150 nan 0.000 0.468 448 P HA -0.076 nan 4.420 nan 0.000 0.214 448 P C -0.081 176.772 177.300 -0.746 0.000 1.169 448 P CA 1.346 64.255 63.100 -0.318 0.000 0.908 448 P CB 0.045 31.791 31.700 0.076 0.000 0.791 449 F N -4.632 115.385 119.950 0.112 0.000 2.831 449 F HA 0.453 4.980 4.527 0.000 0.000 0.318 449 F C -2.665 173.259 175.800 0.206 0.000 1.174 449 F CA -2.233 55.842 58.000 0.125 0.000 0.918 449 F CB 0.274 39.343 39.000 0.115 0.000 1.364 449 F HN -0.366 nan 8.300 nan 0.000 0.475 450 P HA 0.708 nan 4.420 nan 0.000 0.290 450 P C -0.976 176.523 177.300 0.332 0.000 1.283 450 P CA -0.526 62.777 63.100 0.339 0.000 0.869 450 P CB 1.884 33.721 31.700 0.229 0.000 1.100 451 G N -0.491 108.451 108.800 0.237 0.000 2.352 451 G HA2 0.265 4.225 3.960 0.000 0.000 0.305 451 G HA3 0.265 4.225 3.960 0.000 0.000 0.305 451 G C -1.739 173.014 174.900 -0.246 0.000 1.537 451 G CA -0.704 44.346 45.100 -0.084 0.000 0.959 451 G HN 0.321 nan 8.290 nan 0.000 0.668 452 V N 1.284 120.922 119.914 -0.460 0.000 2.432 452 V HA 0.569 4.689 4.120 0.000 0.000 0.271 452 V C -0.423 175.310 176.094 -0.603 0.000 1.046 452 V CA -0.116 61.921 62.300 -0.438 0.000 0.945 452 V CB -0.036 31.522 31.823 -0.442 0.000 0.992 452 V HN 0.581 nan 8.190 nan 0.000 0.471 453 Y N 3.222 123.279 120.300 -0.405 0.000 2.570 453 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 453 Y C 0.363 176.263 175.900 0.000 0.000 1.014 453 Y CA -1.008 56.950 58.100 -0.237 0.000 1.063 453 Y CB 1.898 40.090 38.460 -0.447 0.000 1.272 453 Y HN 0.488 nan 8.280 nan 0.000 0.477 454 M N 2.359 122.085 119.600 0.211 0.000 2.267 454 M HA 0.522 5.002 4.480 0.000 0.000 0.303 454 M C -1.231 175.259 176.300 0.317 0.000 1.164 454 M CA -0.374 54.964 55.300 0.063 0.000 1.060 454 M CB 0.959 33.343 32.600 -0.359 0.000 1.455 454 M HN 0.600 nan 8.290 nan 0.000 0.483 455 F N -0.524 119.585 119.950 0.265 0.000 2.703 455 F HA 0.762 5.289 4.527 0.000 0.000 0.308 455 F C -1.271 174.720 175.800 0.318 0.000 1.126 455 F CA -0.904 57.241 58.000 0.242 0.000 0.959 455 F CB 1.010 40.197 39.000 0.312 0.000 1.297 455 F HN 0.839 nan 8.300 nan 0.000 0.441 456 H N -0.524 118.706 119.070 0.266 0.000 2.895 456 H HA 0.382 4.938 4.556 0.000 0.000 0.258 456 H C -1.749 173.774 175.328 0.325 0.000 1.423 456 H CA -1.367 54.796 56.048 0.192 0.000 1.235 456 H CB 0.072 29.861 29.762 0.045 0.000 1.818 456 H HN 1.137 nan 8.280 nan 0.000 0.457 457 C N 1.580 121.153 119.300 0.454 0.000 2.644 457 C HA 0.204 4.664 4.460 0.000 0.000 0.417 457 C C 1.138 176.385 174.990 0.428 0.000 1.304 457 C CA -0.067 59.180 59.018 0.382 0.000 2.035 457 C CB -0.590 27.420 27.740 0.450 0.000 2.673 457 C HN 0.956 nan 8.230 nan 0.000 0.602 458 H N 3.525 122.771 119.070 0.294 0.000 2.519 458 H HA 0.173 4.729 4.556 0.000 0.000 0.289 458 H C 0.456 175.831 175.328 0.078 0.000 1.040 458 H CA 0.228 56.419 56.048 0.238 0.000 1.165 458 H CB -0.164 29.721 29.762 0.205 0.000 1.462 458 H HN 0.700 nan 8.280 nan 0.000 0.555 459 N N 1.681 120.463 118.700 0.137 0.000 2.415 459 N HA -0.024 4.716 4.740 0.000 0.000 0.250 459 N C 1.223 176.685 175.510 -0.079 0.000 1.127 459 N CA -0.086 52.912 53.050 -0.085 0.000 0.945 459 N CB 0.270 38.494 38.487 -0.438 0.000 1.196 459 N HN 0.314 nan 8.380 nan 0.000 0.499 460 L N 3.069 124.256 121.223 -0.060 0.000 2.187 460 L HA -0.170 4.170 4.340 0.000 0.000 0.213 460 L C 1.672 178.441 176.870 -0.169 0.000 1.100 460 L CA 0.659 55.436 54.840 -0.105 0.000 0.765 460 L CB -0.260 41.741 42.059 -0.097 0.000 0.904 460 L HN 0.560 nan 8.230 nan 0.000 0.437 461 I N -0.664 119.813 120.570 -0.155 0.000 2.394 461 I HA -0.249 3.921 4.170 0.000 0.000 0.251 461 I C 2.345 178.471 176.117 0.015 0.000 1.136 461 I CA 1.638 62.850 61.300 -0.148 0.000 1.425 461 I CB -1.295 36.688 38.000 -0.029 0.000 1.079 461 I HN 0.412 nan 8.210 nan 0.000 0.425 462 H N 0.015 119.052 119.070 -0.056 0.000 2.415 462 H HA -0.053 4.503 4.556 0.000 0.000 0.297 462 H C 2.094 177.443 175.328 0.034 0.000 1.048 462 H CA 0.803 56.885 56.048 0.056 0.000 1.365 462 H CB 0.468 30.331 29.762 0.169 0.000 1.421 462 H HN 0.377 nan 8.280 nan 0.000 0.533 463 E N 1.204 121.463 120.200 0.099 0.000 2.106 463 E HA -0.169 4.181 4.350 0.000 0.000 0.192 463 E C 1.251 177.759 176.600 -0.153 0.000 0.984 463 E CA 1.113 57.485 56.400 -0.047 0.000 0.806 463 E CB 0.174 29.775 29.700 -0.166 0.000 0.750 463 E HN 0.289 nan 8.360 nan 0.000 0.458 464 D N -0.222 120.045 120.400 -0.222 0.000 2.183 464 D HA -0.100 4.540 4.640 0.000 0.000 0.203 464 D C 0.733 177.039 176.300 0.011 0.000 0.969 464 D CA 0.915 54.761 54.000 -0.257 0.000 0.842 464 D CB 0.044 40.545 40.800 -0.498 0.000 0.957 464 D HN 0.305 nan 8.370 nan 0.000 0.484 465 H N -0.027 119.099 119.070 0.094 0.000 2.488 465 H HA 0.224 4.780 4.556 0.000 0.000 0.294 465 H C -0.260 175.125 175.328 0.094 0.000 1.088 465 H CA -0.289 55.815 56.048 0.094 0.000 1.086 465 H CB 0.481 30.261 29.762 0.030 0.000 1.569 465 H HN -0.074 nan 8.280 nan 0.000 0.548 466 D N -0.453 120.048 120.400 0.169 0.000 3.134 466 D HA -0.173 4.468 4.640 0.000 0.000 0.210 466 D C 0.508 176.854 176.300 0.077 0.000 1.050 466 D CA 0.251 54.318 54.000 0.112 0.000 0.954 466 D CB -1.777 39.124 40.800 0.170 0.000 1.069 466 D HN 0.391 nan 8.370 nan 0.000 0.442 467 M N 0.739 120.406 119.600 0.112 0.000 3.742 467 M HA 0.233 4.713 4.480 0.000 0.000 0.197 467 M C -0.259 176.117 176.300 0.126 0.000 1.417 467 M CA 0.468 55.863 55.300 0.158 0.000 1.653 467 M CB -0.186 32.594 32.600 0.300 0.000 1.079 467 M HN 0.152 nan 8.290 nan 0.000 0.558 468 M N 1.193 120.788 119.600 -0.008 0.000 2.501 468 M HA 0.781 5.261 4.480 0.000 0.000 0.293 468 M C -1.632 174.536 176.300 -0.220 0.000 1.192 468 M CA -0.360 54.884 55.300 -0.094 0.000 0.886 468 M CB 2.187 34.668 32.600 -0.198 0.000 1.710 468 M HN 0.347 nan 8.290 nan 0.000 0.457 469 A N 2.098 124.682 122.820 -0.393 0.000 2.524 469 A HA 1.048 5.368 4.320 0.000 0.000 0.289 469 A C -1.908 175.592 177.584 -0.140 0.000 1.248 469 A CA -0.366 51.438 52.037 -0.388 0.000 0.712 469 A CB 1.396 19.972 19.000 -0.708 0.000 1.312 469 A HN 1.078 nan 8.150 nan 0.000 0.441 470 A N -0.721 122.228 122.820 0.214 0.000 2.539 470 A HA 0.883 5.203 4.320 0.000 0.000 0.296 470 A C -0.855 177.137 177.584 0.681 0.000 1.073 470 A CA -0.334 51.991 52.037 0.480 0.000 0.700 470 A CB 0.836 20.111 19.000 0.459 0.000 1.296 470 A HN 2.008 nan 8.150 nan 0.000 0.405 471 F N -0.222 120.050 119.950 0.537 0.000 2.664 471 F HA 0.883 5.410 4.527 0.000 0.000 0.329 471 F C -0.671 175.334 175.800 0.342 0.000 1.090 471 F CA -1.422 56.843 58.000 0.440 0.000 0.978 471 F CB 1.590 40.898 39.000 0.514 0.000 1.378 471 F HN 0.410 nan 8.300 nan 0.000 0.495 472 N N 0.938 119.846 118.700 0.345 0.000 2.549 472 N HA 0.510 5.250 4.740 0.000 0.000 0.281 472 N C -1.322 174.356 175.510 0.279 0.000 1.084 472 N CA -0.292 52.858 53.050 0.167 0.000 0.862 472 N CB 1.574 40.125 38.487 0.108 0.000 1.333 472 N HN 1.084 nan 8.380 nan 0.000 0.523 473 A N 2.419 125.437 122.820 0.329 0.000 2.524 473 A HA 0.308 4.628 4.320 0.000 0.000 0.250 473 A C 0.840 178.550 177.584 0.211 0.000 1.078 473 A CA 0.363 52.596 52.037 0.327 0.000 0.761 473 A CB -0.118 19.134 19.000 0.419 0.000 1.012 473 A HN 0.593 nan 8.150 nan 0.000 0.500 474 T N 0.985 115.640 114.554 0.168 0.000 2.810 474 T HA 0.265 4.615 4.350 0.000 0.000 0.277 474 T C 0.463 175.226 174.700 0.105 0.000 0.973 474 T CA -0.044 62.129 62.100 0.122 0.000 0.949 474 T CB 0.895 69.824 68.868 0.102 0.000 1.075 474 T HN 1.018 nan 8.240 nan 0.000 0.537 475 V N 3.548 123.511 119.914 0.081 0.000 2.459 475 V HA 0.353 4.473 4.120 0.000 0.000 0.255 475 V C -0.874 175.262 176.094 0.070 0.000 1.015 475 V CA 0.600 62.942 62.300 0.070 0.000 1.163 475 V CB -1.251 30.604 31.823 0.053 0.000 1.109 475 V HN 0.544 nan 8.190 nan 0.000 0.473 476 L N 8.311 129.582 121.223 0.080 0.000 2.737 476 L HA 0.574 4.914 4.340 0.000 0.000 0.261 476 L C -2.467 174.454 176.870 0.085 0.000 0.949 476 L CA -0.985 53.898 54.840 0.072 0.000 0.952 476 L CB 2.495 44.596 42.059 0.070 0.000 1.337 476 L HN 0.396 nan 8.230 nan 0.000 0.430 477 P HA 0.129 nan 4.420 nan 0.000 0.266 477 P C -0.616 176.748 177.300 0.107 0.000 1.195 477 P CA -0.119 63.043 63.100 0.104 0.000 0.768 477 P CB 0.538 32.294 31.700 0.094 0.000 0.838 478 D N 0.522 121.017 120.400 0.159 0.000 2.273 478 D HA -0.059 4.581 4.640 0.000 0.000 0.247 478 D C 1.307 177.695 176.300 0.147 0.000 1.313 478 D CA -0.017 54.081 54.000 0.163 0.000 0.974 478 D CB 0.006 40.979 40.800 0.288 0.000 1.157 478 D HN 0.327 nan 8.370 nan 0.000 0.533 479 Y N -0.896 119.458 120.300 0.089 0.000 2.133 479 Y HA -0.239 4.311 4.550 0.000 0.000 0.279 479 Y C 1.917 177.867 175.900 0.084 0.000 1.209 479 Y CA 2.241 60.382 58.100 0.068 0.000 1.152 479 Y CB -0.271 38.215 38.460 0.042 0.000 0.961 479 Y HN 0.483 nan 8.280 nan 0.000 0.512 480 G N -4.851 104.118 108.800 0.282 0.000 3.958 480 G HA2 -0.116 3.844 3.960 0.000 0.000 0.127 480 G HA3 -0.116 3.844 3.960 0.000 0.000 0.127 480 G C -0.154 174.906 174.900 0.267 0.000 1.260 480 G CA -0.002 45.234 45.100 0.226 0.000 1.105 480 G HN -0.040 nan 8.290 nan 0.000 0.431 481 Y N 2.697 123.047 120.300 0.083 0.000 3.553 481 Y HA -0.282 4.268 4.550 0.001 0.000 0.214 481 Y C 0.788 176.748 175.900 0.101 0.000 1.123 481 Y CA 0.867 58.973 58.100 0.009 0.000 1.394 481 Y CB -2.240 36.136 38.460 -0.140 0.000 1.376 481 Y HN 0.704 nan 8.280 nan 0.000 0.615 482 N N -2.597 116.232 118.700 0.215 0.000 2.580 482 N HA -0.151 4.589 4.740 0.000 0.000 0.301 482 N C 1.035 176.671 175.510 0.211 0.000 1.276 482 N CA 0.199 53.359 53.050 0.183 0.000 0.711 482 N CB -0.492 38.086 38.487 0.152 0.000 0.978 482 N HN 0.481 nan 8.380 nan 0.000 0.538 483 A N 1.984 124.904 122.820 0.165 0.000 1.971 483 A HA -0.201 4.119 4.320 0.000 0.000 0.222 483 A C 1.258 178.936 177.584 0.155 0.000 1.182 483 A CA 2.001 54.132 52.037 0.156 0.000 0.649 483 A CB 0.131 19.202 19.000 0.118 0.000 0.818 483 A HN 0.702 nan 8.150 nan 0.000 0.458 484 T N -1.122 113.505 114.554 0.122 0.000 3.135 484 T HA 0.397 4.748 4.350 0.000 0.000 0.357 484 T C -0.318 174.390 174.700 0.014 0.000 1.112 484 T CA 0.036 62.182 62.100 0.076 0.000 1.290 484 T CB 1.170 70.056 68.868 0.031 0.000 1.018 484 T HN 0.173 nan 8.240 nan 0.000 0.527 485 V N 2.734 122.633 119.914 -0.024 0.000 3.176 485 V HA 0.444 4.564 4.120 0.000 0.000 0.332 485 V C -0.289 175.539 176.094 -0.443 0.000 1.414 485 V CA 0.095 62.249 62.300 -0.244 0.000 1.133 485 V CB -0.186 31.455 31.823 -0.303 0.000 1.088 485 V HN 0.781 nan 8.190 nan 0.000 0.473 486 F N -0.546 119.317 119.950 -0.144 0.000 2.781 486 F HA 0.458 4.986 4.527 0.000 0.000 0.322 486 F C 0.399 176.078 175.800 -0.201 0.000 1.108 486 F CA -0.111 57.778 58.000 -0.186 0.000 1.179 486 F CB 1.470 40.371 39.000 -0.165 0.000 1.072 486 F HN 0.017 nan 8.300 nan 0.000 0.545 487 V N 1.427 121.303 119.914 -0.063 0.000 2.334 487 V HA 0.474 4.595 4.120 0.000 0.000 0.267 487 V C -0.338 175.584 176.094 -0.286 0.000 1.040 487 V CA -0.042 62.160 62.300 -0.163 0.000 0.866 487 V CB -0.133 31.613 31.823 -0.128 0.000 1.019 487 V HN 0.393 nan 8.190 nan 0.000 0.468 488 D N 5.270 125.436 120.400 -0.390 0.000 5.308 488 D HA -0.095 4.545 4.640 0.000 0.000 0.305 488 D C -3.095 172.959 176.300 -0.409 0.000 2.365 488 D CA 0.611 54.300 54.000 -0.518 0.000 1.346 488 D CB -0.405 40.025 40.800 -0.617 0.000 1.074 488 D HN 0.556 nan 8.370 nan 0.000 1.238 489 P HA 0.523 nan 4.420 nan 0.000 0.301 489 P C -0.230 176.958 177.300 -0.187 0.000 1.420 489 P CA -0.396 62.555 63.100 -0.248 0.000 1.006 489 P CB 1.428 33.043 31.700 -0.141 0.000 0.982 490 M N 1.311 120.816 119.600 -0.159 0.000 7.319 490 M HA -0.212 4.268 4.480 0.000 0.000 0.153 490 M C -0.068 176.123 176.300 -0.180 0.000 0.480 490 M CA 0.702 55.889 55.300 -0.189 0.000 1.311 490 M CB -0.293 32.156 32.600 -0.251 0.000 0.421 490 M HN 0.319 nan 8.290 nan 0.000 0.236 491 E N 0.331 120.394 120.200 -0.229 0.000 2.501 491 E HA 0.245 4.595 4.350 0.000 0.000 0.200 491 E C 0.008 176.438 176.600 -0.284 0.000 1.016 491 E CA 1.238 57.501 56.400 -0.228 0.000 0.921 491 E CB 0.329 29.881 29.700 -0.247 0.000 1.034 491 E HN 0.529 nan 8.360 nan 0.000 0.468 492 E N -1.654 118.328 120.200 -0.363 0.000 3.392 492 E HA -0.264 4.086 4.350 0.000 0.000 0.300 492 E C 0.340 176.682 176.600 -0.431 0.000 1.268 492 E CA 1.634 57.766 56.400 -0.447 0.000 1.710 492 E CB -1.466 28.093 29.700 -0.234 0.000 1.712 492 E HN 0.210 nan 8.360 nan 0.000 0.439 493 L N -2.515 118.604 121.223 -0.174 0.000 2.600 493 L HA 0.664 5.004 4.340 0.000 0.000 0.221 493 L C -0.226 176.620 176.870 -0.040 0.000 1.197 493 L CA -0.834 54.050 54.840 0.075 0.000 0.838 493 L CB 0.096 42.265 42.059 0.184 0.000 1.474 493 L HN 0.567 nan 8.230 nan 0.000 0.514 494 W N -0.601 120.570 121.300 -0.215 0.000 3.398 494 W HA 0.080 4.741 4.660 0.000 0.000 0.320 494 W C 0.033 176.464 176.519 -0.148 0.000 0.227 494 W CA 0.057 57.269 57.345 -0.220 0.000 0.471 494 W CB -0.851 28.463 29.460 -0.244 0.000 2.048 494 W HN 0.952 nan 8.180 nan 0.000 0.436 495 Q N 0.761 120.432 119.800 -0.216 0.000 7.932 495 Q HA 0.187 4.527 4.340 0.000 0.000 0.369 495 Q C 1.060 176.912 176.000 -0.247 0.000 0.941 495 Q CA 0.534 56.241 55.803 -0.160 0.000 0.542 495 Q CB -0.808 27.913 28.738 -0.029 0.000 0.167 495 Q HN 0.630 nan 8.270 nan 0.000 0.897 496 A N 0.593 123.321 122.820 -0.154 0.000 1.881 496 A HA 0.384 4.704 4.320 0.000 0.000 0.210 496 A C 0.525 178.015 177.584 -0.157 0.000 1.239 496 A CA 1.694 53.655 52.037 -0.126 0.000 0.629 496 A CB 0.147 19.132 19.000 -0.025 0.000 0.906 496 A HN 0.445 nan 8.150 nan 0.000 0.460 497 R N -1.861 118.571 120.500 -0.113 0.000 2.906 497 R HA -0.085 4.255 4.340 0.000 0.000 0.289 497 R C -2.881 173.367 176.300 -0.087 0.000 1.067 497 R CA 0.423 56.474 56.100 -0.082 0.000 0.705 497 R CB -1.642 28.612 30.300 -0.077 0.000 1.564 497 R HN 0.506 nan 8.270 nan 0.000 0.400 498 P HA 0.336 nan 4.420 nan 0.000 0.327 498 P C -1.184 176.172 177.300 0.092 0.000 1.165 498 P CA -0.439 62.697 63.100 0.060 0.000 0.749 498 P CB 0.270 31.995 31.700 0.042 0.000 1.763 499 Y N -2.027 118.344 120.300 0.118 0.000 2.419 499 Y HA 0.861 5.411 4.550 0.000 0.000 0.328 499 Y C -0.176 175.745 175.900 0.035 0.000 1.162 499 Y CA -0.899 57.234 58.100 0.055 0.000 1.174 499 Y CB 0.857 39.334 38.460 0.027 0.000 1.228 499 Y HN 0.111 nan 8.280 nan 0.000 0.473 500 E N 2.379 122.663 120.200 0.139 0.000 7.305 500 E HA -0.001 4.349 4.350 0.000 0.000 0.194 500 E C -1.542 175.067 176.600 0.015 0.000 0.921 500 E CA -0.095 56.359 56.400 0.090 0.000 1.651 500 E CB -1.368 28.410 29.700 0.130 0.000 0.888 500 E HN 0.821 nan 8.360 nan 0.000 0.273 501 L N -0.667 120.531 121.223 -0.042 0.000 3.410 501 L HA 0.583 4.923 4.340 0.000 0.000 0.309 501 L C 1.380 178.218 176.870 -0.054 0.000 1.254 501 L CA 0.571 55.380 54.840 -0.052 0.000 1.048 501 L CB 1.230 43.246 42.059 -0.072 0.000 1.442 501 L HN 0.557 nan 8.230 nan 0.000 0.615 502 G N -0.929 107.849 108.800 -0.037 0.000 4.225 502 G HA2 0.255 4.215 3.960 0.000 0.000 0.177 502 G HA3 0.255 4.215 3.960 0.000 0.000 0.177 502 G C -0.080 174.834 174.900 0.023 0.000 0.949 502 G CA 0.533 45.623 45.100 -0.017 0.000 0.796 502 G HN 0.300 nan 8.290 nan 0.000 0.504 503 E N -1.033 119.206 120.200 0.064 0.000 8.579 503 E HA 0.033 4.383 4.350 0.000 0.000 0.541 503 E C -1.135 175.605 176.600 0.233 0.000 1.412 503 E CA 0.053 56.514 56.400 0.102 0.000 2.608 503 E CB -1.384 28.330 29.700 0.023 0.000 0.975 503 E HN 1.415 nan 8.360 nan 0.000 0.263 504 F N 0.298 120.255 119.950 0.012 0.000 2.688 504 F HA 0.630 5.157 4.527 0.000 0.000 0.332 504 F C -0.540 175.277 175.800 0.027 0.000 1.131 504 F CA -0.352 57.663 58.000 0.025 0.000 1.113 504 F CB 1.105 40.124 39.000 0.032 0.000 1.359 504 F HN 0.530 nan 8.300 nan 0.000 0.551 505 Q N 2.764 122.539 119.800 -0.041 0.000 1.576 505 Q HA 0.501 4.841 4.340 0.000 0.000 0.149 505 Q C -0.241 175.765 176.000 0.010 0.000 0.767 505 Q CA 0.574 56.324 55.803 -0.089 0.000 0.736 505 Q CB 0.580 29.187 28.738 -0.218 0.000 1.231 505 Q HN 1.015 nan 8.270 nan 0.000 0.343 506 A N -0.085 122.773 122.820 0.063 0.000 3.696 506 A HA 0.789 5.109 4.320 0.000 0.000 0.156 506 A C 0.203 177.832 177.584 0.076 0.000 1.732 506 A CA 0.785 52.857 52.037 0.059 0.000 1.004 506 A CB 0.084 19.120 19.000 0.060 0.000 1.799 506 A HN 0.223 nan 8.150 nan 0.000 0.665 507 Q N -1.521 118.321 119.800 0.070 0.000 0.567 507 Q HA -0.161 4.180 4.340 0.000 0.000 0.319 507 Q C 0.385 176.426 176.000 0.068 0.000 1.079 507 Q CA 1.221 57.068 55.803 0.073 0.000 0.350 507 Q CB -1.320 27.474 28.738 0.092 0.000 5.449 507 Q HN 1.565 nan 8.270 nan 0.000 0.341 508 S N 0.000 115.743 115.700 0.072 0.000 2.498 508 S HA 0.000 4.470 4.470 0.000 0.000 0.327 508 S CA 0.000 58.242 58.200 0.071 0.000 1.107 508 S CB 0.000 63.247 63.200 0.079 0.000 0.593 508 S HN 0.000 nan 8.310 nan 0.000 0.517