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 2r87_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHGAKGGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.133 0.000 0.988 1 M CB 0.000 32.409 32.600 -0.319 0.000 1.302 2 K N 2.307 122.708 120.400 0.002 0.000 1.991 2 K HA 0.247 4.466 4.320 -0.167 0.000 0.207 2 K C -0.417 176.229 176.600 0.076 0.000 1.045 2 K CA 1.296 57.604 56.287 0.036 0.000 0.937 2 K CB 0.028 32.547 32.500 0.033 0.000 0.720 2 K HN 0.544 nan 8.250 nan 0.000 0.438 3 V N 3.631 123.617 119.914 0.120 0.000 2.557 3 V HA -0.005 4.015 4.120 -0.167 0.000 0.301 3 V C 0.417 176.674 176.094 0.271 0.000 1.026 3 V CA 0.403 62.815 62.300 0.187 0.000 1.137 3 V CB 0.369 32.345 31.823 0.256 0.000 0.917 3 V HN 0.316 nan 8.190 nan 0.000 0.484 4 R N 4.499 125.107 120.500 0.180 0.000 2.540 4 R HA 0.620 4.859 4.340 -0.167 0.000 0.287 4 R C -0.713 175.639 176.300 0.087 0.000 0.980 4 R CA -0.832 55.377 56.100 0.183 0.000 0.966 4 R CB 1.818 32.179 30.300 0.102 0.000 1.106 4 R HN 0.566 nan 8.270 nan 0.000 0.480 5 I N 1.918 122.502 120.570 0.024 0.000 2.315 5 I HA 0.303 4.372 4.170 -0.167 0.000 0.291 5 I C -0.078 176.020 176.117 -0.031 0.000 1.006 5 I CA -0.205 61.025 61.300 -0.117 0.000 1.265 5 I CB 1.621 39.414 38.000 -0.345 0.000 1.387 5 I HN 0.614 nan 8.210 nan 0.000 0.475 6 A N 4.652 127.466 122.820 -0.010 0.000 2.350 6 A HA 0.846 5.066 4.320 -0.167 0.000 0.324 6 A C -0.428 177.172 177.584 0.026 0.000 1.118 6 A CA -0.465 51.616 52.037 0.074 0.000 0.783 6 A CB 1.884 20.994 19.000 0.183 0.000 1.236 6 A HN 0.570 nan 8.150 nan 0.000 0.457 7 T N -0.076 114.429 114.554 -0.083 0.000 2.894 7 T HA 0.485 4.735 4.350 -0.167 0.000 0.309 7 T C -1.521 172.667 174.700 -0.854 0.000 1.208 7 T CA -0.290 61.617 62.100 -0.322 0.000 1.016 7 T CB 0.819 69.543 68.868 -0.240 0.000 1.192 7 T HN 0.636 nan 8.240 nan 0.000 0.491 8 Y N 3.020 122.714 120.300 -1.009 0.000 2.511 8 Y HA 0.476 4.925 4.550 -0.168 0.000 0.332 8 Y C 0.634 176.157 175.900 -0.628 0.000 1.177 8 Y CA -0.304 57.162 58.100 -1.057 0.000 1.422 8 Y CB 0.525 38.784 38.460 -0.336 0.000 1.271 8 Y HN 0.698 nan 8.280 nan 0.000 0.550 9 A N 5.302 127.377 122.820 -1.242 0.000 3.048 9 A HA 0.447 4.666 4.320 -0.167 0.000 0.264 9 A C 0.128 177.420 177.584 -0.487 0.000 1.796 9 A CA 0.801 52.287 52.037 -0.917 0.000 1.445 9 A CB -0.879 17.666 19.000 -0.758 0.000 1.074 9 A HN 0.593 nan 8.150 nan 0.000 0.621 10 S N -0.858 114.737 115.700 -0.175 0.000 2.643 10 S HA 0.495 4.864 4.470 -0.167 0.000 0.266 10 S C 0.285 175.016 174.600 0.218 0.000 1.130 10 S CA 0.349 58.617 58.200 0.113 0.000 0.817 10 S CB 0.507 63.798 63.200 0.152 0.000 1.107 10 S HN 1.032 nan 8.310 nan 0.000 0.471 11 H N 0.661 119.788 119.070 0.094 0.000 4.884 11 H HA -0.228 4.228 4.556 -0.167 0.000 0.061 11 H C 0.444 175.791 175.328 0.032 0.000 0.590 11 H CA 2.967 59.055 56.048 0.068 0.000 0.961 11 H CB -1.741 28.074 29.762 0.088 0.000 0.443 11 H HN 1.187 nan 8.280 nan 0.000 0.794 12 S N -0.436 115.302 115.700 0.064 0.000 3.051 12 S HA 0.636 5.006 4.470 -0.167 0.000 0.250 12 S C 1.268 175.883 174.600 0.025 0.000 0.906 12 S CA 0.691 58.880 58.200 -0.019 0.000 1.234 12 S CB 0.441 63.643 63.200 0.003 0.000 1.175 12 S HN 0.722 nan 8.310 nan 0.000 0.635 13 A N 2.257 125.114 122.820 0.063 0.000 1.972 13 A HA 0.144 4.363 4.320 -0.167 0.000 0.219 13 A C 1.966 179.613 177.584 0.105 0.000 1.169 13 A CA 1.347 53.405 52.037 0.035 0.000 0.635 13 A CB -0.737 18.213 19.000 -0.082 0.000 0.810 13 A HN 0.551 nan 8.150 nan 0.000 0.446 14 L N -1.045 120.266 121.223 0.147 0.000 2.027 14 L HA -0.232 4.008 4.340 -0.167 0.000 0.206 14 L C 2.931 179.796 176.870 -0.009 0.000 1.074 14 L CA 1.844 56.721 54.840 0.061 0.000 0.745 14 L CB -0.519 41.449 42.059 -0.151 0.000 0.898 14 L HN 0.589 nan 8.230 nan 0.000 0.433 15 Q N 0.603 120.377 119.800 -0.044 0.000 2.050 15 Q HA -0.220 4.020 4.340 -0.167 0.000 0.202 15 Q C 2.352 178.331 176.000 -0.034 0.000 0.980 15 Q CA 1.749 57.524 55.803 -0.047 0.000 0.840 15 Q CB -0.067 28.635 28.738 -0.059 0.000 0.898 15 Q HN 0.498 nan 8.270 nan 0.000 0.424 16 I N 0.739 121.289 120.570 -0.032 0.000 2.163 16 I HA -0.328 3.742 4.170 -0.167 0.000 0.243 16 I C 2.268 178.350 176.117 -0.058 0.000 1.085 16 I CA 1.096 62.362 61.300 -0.056 0.000 1.347 16 I CB -0.184 37.778 38.000 -0.064 0.000 1.044 16 I HN 0.262 nan 8.210 nan 0.000 0.408 17 L N 0.132 121.343 121.223 -0.020 0.000 2.156 17 L HA -0.155 4.085 4.340 -0.167 0.000 0.208 17 L C 2.499 179.387 176.870 0.030 0.000 1.095 17 L CA 0.800 55.644 54.840 0.007 0.000 0.770 17 L CB -0.486 41.601 42.059 0.046 0.000 0.914 17 L HN 0.163 nan 8.230 nan 0.000 0.439 18 K N 0.998 121.415 120.400 0.028 0.000 2.057 18 K HA -0.074 4.145 4.320 -0.167 0.000 0.206 18 K C 1.976 178.583 176.600 0.012 0.000 1.050 18 K CA 1.509 57.815 56.287 0.031 0.000 0.935 18 K CB -0.714 31.802 32.500 0.026 0.000 0.715 18 K HN 0.155 nan 8.250 nan 0.000 0.439 19 G N -0.033 108.756 108.800 -0.019 0.000 2.442 19 G HA2 -0.244 3.615 3.960 -0.167 0.000 0.219 19 G HA3 -0.244 3.615 3.960 -0.167 0.000 0.219 19 G C 1.616 176.506 174.900 -0.017 0.000 1.141 19 G CA 1.043 46.118 45.100 -0.043 0.000 0.763 19 G HN 0.447 nan 8.290 nan 0.000 0.554 20 A N 0.572 123.381 122.820 -0.018 0.000 1.898 20 A HA 0.057 4.276 4.320 -0.167 0.000 0.216 20 A C 2.245 179.947 177.584 0.195 0.000 1.181 20 A CA 2.183 54.245 52.037 0.042 0.000 0.620 20 A CB -0.365 18.590 19.000 -0.075 0.000 0.819 20 A HN 0.312 nan 8.150 nan 0.000 0.442 21 K N 0.272 120.740 120.400 0.115 0.000 2.032 21 K HA -0.173 4.047 4.320 -0.167 0.000 0.209 21 K C 1.363 178.010 176.600 0.080 0.000 1.048 21 K CA 1.897 58.245 56.287 0.102 0.000 0.927 21 K CB -0.336 32.207 32.500 0.072 0.000 0.712 21 K HN 0.414 nan 8.250 nan 0.000 0.441 22 D N 0.344 120.778 120.400 0.056 0.000 2.265 22 D HA -0.122 4.418 4.640 -0.167 0.000 0.208 22 D C 0.965 177.283 176.300 0.031 0.000 0.977 22 D CA 0.902 54.918 54.000 0.028 0.000 0.871 22 D CB 0.081 40.881 40.800 -0.001 0.000 0.925 22 D HN 0.260 nan 8.370 nan 0.000 0.485 23 E N -0.813 119.440 120.200 0.088 0.000 2.476 23 E HA 0.242 4.492 4.350 -0.167 0.000 0.196 23 E C 1.120 177.712 176.600 -0.014 0.000 1.029 23 E CA 0.151 56.605 56.400 0.090 0.000 0.896 23 E CB 0.805 30.633 29.700 0.214 0.000 1.012 23 E HN 0.237 nan 8.360 nan 0.000 0.475 24 G N 1.305 110.104 108.800 -0.002 0.000 2.131 24 G HA2 -0.255 3.605 3.960 -0.167 0.000 0.223 24 G HA3 -0.255 3.605 3.960 -0.167 0.000 0.223 24 G C -0.110 174.680 174.900 -0.184 0.000 0.990 24 G CA -0.323 44.710 45.100 -0.111 0.000 0.671 24 G HN 0.158 nan 8.290 nan 0.000 0.521 25 F N 1.243 121.194 119.950 0.002 0.000 2.399 25 F HA 0.527 4.953 4.527 -0.169 0.000 0.334 25 F C 1.052 176.873 175.800 0.035 0.000 1.097 25 F CA -0.711 57.298 58.000 0.014 0.000 1.076 25 F CB 0.895 39.896 39.000 0.002 0.000 1.162 25 F HN 0.057 nan 8.300 nan 0.000 0.495 26 E N 0.768 121.115 120.200 0.245 0.000 2.373 26 E HA 0.309 4.559 4.350 -0.167 0.000 0.263 26 E C -0.423 176.319 176.600 0.237 0.000 1.073 26 E CA -0.297 56.234 56.400 0.219 0.000 0.894 26 E CB 1.046 30.887 29.700 0.235 0.000 1.008 26 E HN 0.615 nan 8.360 nan 0.000 0.420 27 T N -0.656 114.032 114.554 0.224 0.000 2.887 27 T HA 0.712 4.962 4.350 -0.167 0.000 0.288 27 T C -0.234 174.614 174.700 0.246 0.000 1.021 27 T CA -0.815 61.393 62.100 0.179 0.000 1.000 27 T CB 0.828 69.771 68.868 0.124 0.000 1.034 27 T HN 0.282 nan 8.240 nan 0.000 0.467 28 I N 1.293 121.961 120.570 0.163 0.000 2.534 28 I HA 0.633 4.702 4.170 -0.167 0.000 0.288 28 I C -0.209 175.936 176.117 0.046 0.000 1.077 28 I CA -1.158 60.242 61.300 0.166 0.000 1.051 28 I CB 2.012 40.085 38.000 0.121 0.000 1.234 28 I HN 0.966 nan 8.210 nan 0.000 0.425 29 A N 6.359 129.154 122.820 -0.042 0.000 2.317 29 A HA 0.905 5.124 4.320 -0.167 0.000 0.327 29 A C -0.945 176.304 177.584 -0.557 0.000 1.178 29 A CA -0.377 51.451 52.037 -0.349 0.000 0.817 29 A CB 0.616 19.384 19.000 -0.386 0.000 1.189 29 A HN 0.616 nan 8.150 nan 0.000 0.489 30 F N 0.538 120.133 119.950 -0.592 0.000 2.540 30 F HA 0.914 5.341 4.527 -0.167 0.000 0.317 30 F C 0.345 175.787 175.800 -0.597 0.000 1.104 30 F CA -0.152 57.489 58.000 -0.597 0.000 0.913 30 F CB 1.502 40.373 39.000 -0.215 0.000 1.170 30 F HN 1.120 nan 8.300 nan 0.000 0.450 31 G N 0.731 109.282 108.800 -0.415 0.000 2.513 31 G HA2 0.289 4.149 3.960 -0.167 0.000 0.182 31 G HA3 0.289 4.149 3.960 -0.167 0.000 0.182 31 G C -1.511 173.413 174.900 0.039 0.000 1.190 31 G CA -0.339 44.590 45.100 -0.285 0.000 0.987 31 G HN 0.864 nan 8.290 nan 0.000 0.479 32 S N 0.042 115.809 115.700 0.112 0.000 2.548 32 S HA 0.438 4.808 4.470 -0.167 0.000 0.277 32 S C 1.940 176.733 174.600 0.321 0.000 1.315 32 S CA 0.821 59.150 58.200 0.214 0.000 1.050 32 S CB 1.074 64.373 63.200 0.165 0.000 0.918 32 S HN 1.742 nan 8.310 nan 0.000 0.497 33 S N 4.384 120.234 115.700 0.249 0.000 2.419 33 S HA -0.130 4.240 4.470 -0.167 0.000 0.233 33 S C 1.704 176.348 174.600 0.073 0.000 1.016 33 S CA 1.113 59.420 58.200 0.179 0.000 0.974 33 S CB -0.390 62.892 63.200 0.137 0.000 0.786 33 S HN 0.824 nan 8.310 nan 0.000 0.492 34 K N 1.047 121.505 120.400 0.096 0.000 2.152 34 K HA -0.063 4.157 4.320 -0.167 0.000 0.206 34 K C 1.770 178.402 176.600 0.053 0.000 1.048 34 K CA 1.647 57.975 56.287 0.069 0.000 0.933 34 K CB -0.227 32.325 32.500 0.086 0.000 0.721 34 K HN 0.538 nan 8.250 nan 0.000 0.447 35 V N -2.526 117.439 119.914 0.085 0.000 3.621 35 V HA 0.125 4.144 4.120 -0.167 0.000 0.285 35 V C 1.764 177.863 176.094 0.010 0.000 1.346 35 V CA 0.263 62.631 62.300 0.113 0.000 1.104 35 V CB 0.060 32.054 31.823 0.284 0.000 0.913 35 V HN 0.152 nan 8.190 nan 0.000 0.432 36 K N 1.795 121.990 120.400 -0.342 0.000 2.059 36 K HA -0.144 4.075 4.320 -0.167 0.000 0.212 36 K C -0.293 176.097 176.600 -0.350 0.000 1.050 36 K CA 2.476 58.216 56.287 -0.911 0.000 0.927 36 K CB -1.176 30.747 32.500 -0.961 0.000 0.714 36 K HN 0.472 nan 8.250 nan 0.000 0.447 37 P HA -0.159 nan 4.420 nan 0.000 0.218 37 P C 1.224 178.586 177.300 0.104 0.000 1.148 37 P CA 0.858 63.946 63.100 -0.021 0.000 0.822 37 P CB 0.015 31.777 31.700 0.104 0.000 0.784 38 L N -1.792 119.464 121.223 0.055 0.000 2.079 38 L HA -0.165 4.075 4.340 -0.167 0.000 0.210 38 L C 1.809 178.608 176.870 -0.118 0.000 1.081 38 L CA 1.960 56.772 54.840 -0.046 0.000 0.752 38 L CB -0.955 40.861 42.059 -0.404 0.000 0.896 38 L HN -0.010 nan 8.230 nan 0.000 0.433 39 Y N -2.157 118.213 120.300 0.116 0.000 2.478 39 Y HA 0.096 4.545 4.550 -0.168 0.000 0.261 39 Y C 1.997 177.952 175.900 0.092 0.000 1.127 39 Y CA 0.641 58.823 58.100 0.137 0.000 1.288 39 Y CB -0.051 38.527 38.460 0.197 0.000 1.084 39 Y HN 0.297 nan 8.280 nan 0.000 0.530 40 T N -4.179 110.443 114.554 0.114 0.000 2.958 40 T HA 0.201 4.451 4.350 -0.167 0.000 0.256 40 T C 1.308 175.972 174.700 -0.059 0.000 0.983 40 T CA -0.032 62.089 62.100 0.034 0.000 0.924 40 T CB 0.406 69.267 68.868 -0.011 0.000 1.136 40 T HN 0.114 nan 8.240 nan 0.000 0.506 41 K N -0.394 119.929 120.400 -0.128 0.000 2.363 41 K HA 0.287 4.507 4.320 -0.167 0.000 0.215 41 K C 1.427 177.794 176.600 -0.388 0.000 1.179 41 K CA -0.101 55.998 56.287 -0.314 0.000 0.856 41 K CB 0.137 32.328 32.500 -0.515 0.000 1.371 41 K HN 0.199 nan 8.250 nan 0.000 0.455 42 Y N -0.163 120.012 120.300 -0.209 0.000 2.220 42 Y HA 0.020 4.469 4.550 -0.168 0.000 0.291 42 Y C 0.383 175.840 175.900 -0.738 0.000 1.129 42 Y CA 0.844 58.669 58.100 -0.459 0.000 1.161 42 Y CB 0.252 38.437 38.460 -0.459 0.000 0.997 42 Y HN -0.062 nan 8.280 nan 0.000 0.522 43 F N 1.121 121.103 119.950 0.053 0.000 2.564 43 F HA 0.354 4.780 4.527 -0.168 0.000 0.361 43 F C -2.621 173.193 175.800 0.024 0.000 1.161 43 F CA -3.059 54.950 58.000 0.014 0.000 1.198 43 F CB 0.812 39.803 39.000 -0.015 0.000 1.424 43 F HN -0.220 nan 8.300 nan 0.000 0.517 44 P HA 0.030 nan 4.420 nan 0.000 0.256 44 P C 0.667 178.038 177.300 0.118 0.000 1.688 44 P CA 0.359 63.512 63.100 0.089 0.000 1.162 44 P CB 0.729 32.438 31.700 0.015 0.000 1.870 45 V N -0.116 119.900 119.914 0.171 0.000 3.556 45 V HA 0.558 4.577 4.120 -0.167 0.000 0.287 45 V C 0.697 176.881 176.094 0.150 0.000 1.422 45 V CA 0.086 62.478 62.300 0.153 0.000 1.038 45 V CB -0.019 31.903 31.823 0.164 0.000 0.850 45 V HN 0.299 nan 8.190 nan 0.000 0.437 46 A N 0.653 123.582 122.820 0.181 0.000 2.273 46 A HA 0.606 4.826 4.320 -0.167 0.000 0.315 46 A C 0.446 178.103 177.584 0.123 0.000 1.256 46 A CA -0.250 51.892 52.037 0.176 0.000 0.851 46 A CB 0.601 19.748 19.000 0.246 0.000 1.172 46 A HN 0.239 nan 8.150 nan 0.000 0.508 47 D N 0.688 121.133 120.400 0.075 0.000 2.269 47 D HA -0.003 4.536 4.640 -0.167 0.000 0.208 47 D C -0.598 175.498 176.300 -0.340 0.000 0.963 47 D CA 1.887 55.814 54.000 -0.122 0.000 0.864 47 D CB 0.056 40.771 40.800 -0.141 0.000 0.936 47 D HN 0.637 nan 8.370 nan 0.000 0.505 48 Y N -0.960 119.403 120.300 0.107 0.000 2.406 48 Y HA 0.373 4.822 4.550 -0.168 0.000 0.340 48 Y C -0.869 175.125 175.900 0.157 0.000 0.975 48 Y CA -1.140 57.027 58.100 0.112 0.000 1.056 48 Y CB 1.592 40.093 38.460 0.068 0.000 1.210 48 Y HN -0.307 nan 8.280 nan 0.000 0.448 49 F N 4.747 124.801 119.950 0.174 0.000 2.449 49 F HA 0.682 5.108 4.527 -0.168 0.000 0.342 49 F C -0.991 174.888 175.800 0.131 0.000 1.127 49 F CA -1.015 57.058 58.000 0.123 0.000 0.975 49 F CB 0.646 39.698 39.000 0.087 0.000 1.146 49 F HN 0.332 nan 8.300 nan 0.000 0.444 50 I N 5.572 126.019 120.570 -0.206 0.000 2.339 50 I HA 0.237 4.307 4.170 -0.167 0.000 0.290 50 I C -0.196 175.864 176.117 -0.094 0.000 0.994 50 I CA -0.472 60.799 61.300 -0.047 0.000 1.191 50 I CB 1.612 39.594 38.000 -0.030 0.000 1.343 50 I HN 0.541 nan 8.210 nan 0.000 0.458 51 E N 6.523 126.795 120.200 0.121 0.000 2.392 51 E HA 0.201 4.451 4.350 -0.167 0.000 0.307 51 E C -0.687 175.990 176.600 0.129 0.000 1.505 51 E CA 0.030 56.543 56.400 0.189 0.000 1.716 51 E CB 0.144 29.998 29.700 0.258 0.000 1.450 51 E HN 0.550 nan 8.360 nan 0.000 0.484 52 E N 0.543 120.806 120.200 0.105 0.000 2.356 52 E HA 0.119 4.368 4.350 -0.167 0.000 0.275 52 E C 0.278 177.014 176.600 0.226 0.000 0.904 52 E CA -0.570 55.905 56.400 0.125 0.000 0.757 52 E CB 1.951 31.683 29.700 0.053 0.000 1.232 52 E HN -0.010 nan 8.360 nan 0.000 0.442 53 K N 1.611 122.170 120.400 0.265 0.000 2.020 53 K HA -0.178 4.041 4.320 -0.167 0.000 0.212 53 K C 0.079 177.003 176.600 0.540 0.000 1.050 53 K CA 1.710 58.244 56.287 0.412 0.000 0.929 53 K CB 0.098 32.777 32.500 0.299 0.000 0.714 53 K HN 0.518 nan 8.250 nan 0.000 0.443 54 Y N 1.198 121.580 120.300 0.137 0.000 2.484 54 Y HA 0.319 4.768 4.550 -0.168 0.000 0.348 54 Y C -2.725 173.095 175.900 -0.134 0.000 1.103 54 Y CA -3.004 55.070 58.100 -0.042 0.000 1.317 54 Y CB 1.482 39.952 38.460 0.018 0.000 1.096 54 Y HN 0.026 nan 8.280 nan 0.000 0.568 55 P HA 0.153 nan 4.420 nan 0.000 0.238 55 P C 0.557 177.467 177.300 -0.650 0.000 1.794 55 P CA 0.255 63.084 63.100 -0.451 0.000 1.088 55 P CB 0.845 32.379 31.700 -0.277 0.000 1.923 56 E N 1.941 121.591 120.200 -0.916 0.000 2.058 56 E HA -0.252 3.998 4.350 -0.167 0.000 0.194 56 E C 1.626 178.011 176.600 -0.357 0.000 0.997 56 E CA 1.237 57.161 56.400 -0.793 0.000 0.801 56 E CB 0.091 29.400 29.700 -0.652 0.000 0.746 56 E HN 0.427 nan 8.360 nan 0.000 0.450 57 E N 0.333 120.375 120.200 -0.262 0.000 2.038 57 E HA -0.271 3.978 4.350 -0.167 0.000 0.195 57 E C 2.088 178.600 176.600 -0.147 0.000 1.000 57 E CA 1.564 57.871 56.400 -0.156 0.000 0.803 57 E CB -0.063 29.568 29.700 -0.115 0.000 0.750 57 E HN 0.284 nan 8.360 nan 0.000 0.448 58 E N 0.079 120.178 120.200 -0.169 0.000 2.077 58 E HA -0.182 4.067 4.350 -0.167 0.000 0.193 58 E C 2.287 178.783 176.600 -0.174 0.000 0.989 58 E CA 0.785 57.094 56.400 -0.152 0.000 0.800 58 E CB -0.028 29.589 29.700 -0.139 0.000 0.746 58 E HN 0.299 nan 8.360 nan 0.000 0.452 59 L N 0.492 121.587 121.223 -0.214 0.000 2.042 59 L HA -0.235 4.005 4.340 -0.167 0.000 0.210 59 L C 2.511 179.312 176.870 -0.115 0.000 1.076 59 L CA 0.941 55.671 54.840 -0.183 0.000 0.749 59 L CB -0.360 41.564 42.059 -0.226 0.000 0.893 59 L HN 0.259 nan 8.230 nan 0.000 0.432 60 L N -0.516 120.646 121.223 -0.103 0.000 2.056 60 L HA -0.198 4.041 4.340 -0.167 0.000 0.207 60 L C 2.344 179.180 176.870 -0.056 0.000 1.078 60 L CA 0.986 55.793 54.840 -0.057 0.000 0.749 60 L CB -0.661 41.370 42.059 -0.045 0.000 0.901 60 L HN 0.328 nan 8.230 nan 0.000 0.433 61 N N 0.365 119.020 118.700 -0.075 0.000 2.149 61 N HA -0.155 4.484 4.740 -0.167 0.000 0.188 61 N C 1.641 177.100 175.510 -0.084 0.000 1.019 61 N CA 1.286 54.294 53.050 -0.070 0.000 0.857 61 N CB -0.302 38.140 38.487 -0.075 0.000 0.997 61 N HN 0.331 nan 8.380 nan 0.000 0.426 62 L N 0.509 121.657 121.223 -0.125 0.000 2.612 62 L HA 0.148 4.387 4.340 -0.167 0.000 0.230 62 L C -0.165 176.654 176.870 -0.084 0.000 1.140 62 L CA -0.046 54.697 54.840 -0.163 0.000 0.896 62 L CB -0.358 41.515 42.059 -0.311 0.000 1.065 62 L HN 0.106 nan 8.230 nan 0.000 0.447 63 N N 0.015 118.689 118.700 -0.043 0.000 2.758 63 N HA -0.162 4.478 4.740 -0.167 0.000 0.248 63 N C 0.181 175.702 175.510 0.019 0.000 1.076 63 N CA 0.872 53.923 53.050 0.001 0.000 0.696 63 N CB -1.146 37.353 38.487 0.020 0.000 0.979 63 N HN 0.386 nan 8.380 nan 0.000 0.550 64 A N -0.282 122.538 122.820 -0.001 0.000 2.340 64 A HA 0.597 4.816 4.320 -0.167 0.000 0.268 64 A C 0.511 178.122 177.584 0.045 0.000 1.100 64 A CA -0.211 51.835 52.037 0.014 0.000 0.803 64 A CB 1.097 20.091 19.000 -0.010 0.000 1.043 64 A HN 0.093 nan 8.150 nan 0.000 0.488 65 V N 2.976 122.916 119.914 0.042 0.000 2.487 65 V HA 0.290 4.310 4.120 -0.167 0.000 0.298 65 V C -0.240 175.867 176.094 0.022 0.000 1.028 65 V CA -0.525 61.809 62.300 0.057 0.000 0.860 65 V CB 1.748 33.605 31.823 0.058 0.000 0.991 65 V HN 0.650 nan 8.190 nan 0.000 0.427 66 V N 6.185 126.121 119.914 0.037 0.000 2.432 66 V HA 0.241 4.261 4.120 -0.167 0.000 0.271 66 V C 0.117 176.113 176.094 -0.163 0.000 1.046 66 V CA -0.317 61.952 62.300 -0.053 0.000 0.945 66 V CB 1.620 33.407 31.823 -0.061 0.000 0.992 66 V HN 0.615 nan 8.190 nan 0.000 0.471 67 V N 9.237 129.039 119.914 -0.187 0.000 2.368 67 V HA 0.257 4.276 4.120 -0.167 0.000 0.266 67 V C -1.847 174.060 176.094 -0.312 0.000 1.045 67 V CA -1.627 60.562 62.300 -0.185 0.000 0.899 67 V CB 1.174 32.899 31.823 -0.163 0.000 1.006 67 V HN 0.747 nan 8.190 nan 0.000 0.470 68 P HA 0.217 nan 4.420 nan 0.000 0.271 68 P C -0.033 177.183 177.300 -0.140 0.000 1.216 68 P CA 0.079 62.931 63.100 -0.413 0.000 0.771 68 P CB 0.806 32.267 31.700 -0.398 0.000 0.864 69 T N -0.963 113.553 114.554 -0.063 0.000 2.922 69 T HA 0.465 4.715 4.350 -0.167 0.000 0.281 69 T C 1.716 176.364 174.700 -0.086 0.000 1.005 69 T CA -0.252 61.863 62.100 0.024 0.000 0.982 69 T CB 0.672 69.606 68.868 0.110 0.000 1.158 69 T HN 0.350 nan 8.240 nan 0.000 0.566 70 G N 0.255 108.724 108.800 -0.552 0.000 2.422 70 G HA2 -0.138 3.722 3.960 -0.167 0.000 0.218 70 G HA3 -0.138 3.722 3.960 -0.167 0.000 0.218 70 G C 1.546 176.274 174.900 -0.286 0.000 1.140 70 G CA 0.875 45.472 45.100 -0.838 0.000 0.775 70 G HN 0.863 nan 8.290 nan 0.000 0.545 71 S N -0.552 115.092 115.700 -0.094 0.000 2.524 71 S HA 0.159 4.529 4.470 -0.167 0.000 0.216 71 S C 1.850 176.436 174.600 -0.023 0.000 0.987 71 S CA 0.093 58.340 58.200 0.078 0.000 0.909 71 S CB -0.245 63.070 63.200 0.191 0.000 0.781 71 S HN 0.233 nan 8.310 nan 0.000 0.521 72 F N 3.343 123.166 119.950 -0.211 0.000 2.069 72 F HA -0.069 4.358 4.527 -0.167 0.000 0.298 72 F C 2.076 177.771 175.800 -0.175 0.000 1.113 72 F CA 1.440 59.259 58.000 -0.300 0.000 1.214 72 F CB -0.569 38.362 39.000 -0.116 0.000 0.978 72 F HN 0.072 nan 8.300 nan 0.000 0.474 73 V N 0.460 120.284 119.914 -0.149 0.000 2.427 73 V HA -0.227 3.793 4.120 -0.167 0.000 0.248 73 V C 2.688 178.660 176.094 -0.203 0.000 1.051 73 V CA 1.545 63.717 62.300 -0.213 0.000 1.048 73 V CB -1.603 30.214 31.823 -0.010 0.000 0.666 73 V HN 0.493 nan 8.190 nan 0.000 0.456 74 A N -0.951 121.794 122.820 -0.125 0.000 1.855 74 A HA -0.216 4.004 4.320 -0.167 0.000 0.215 74 A C 2.162 179.649 177.584 -0.162 0.000 1.191 74 A CA 1.644 53.613 52.037 -0.113 0.000 0.613 74 A CB -0.813 18.149 19.000 -0.064 0.000 0.829 74 A HN 0.635 nan 8.150 nan 0.000 0.442 75 H N -1.145 117.770 119.070 -0.259 0.000 2.353 75 H HA -0.065 4.391 4.556 -0.167 0.000 0.300 75 H C 1.696 176.876 175.328 -0.246 0.000 1.090 75 H CA 1.809 57.708 56.048 -0.248 0.000 1.327 75 H CB 0.045 29.570 29.762 -0.395 0.000 1.383 75 H HN 0.346 nan 8.280 nan 0.000 0.508 76 L N -0.528 120.537 121.223 -0.264 0.000 2.446 76 L HA 0.167 4.406 4.340 -0.167 0.000 0.219 76 L C 0.985 177.715 176.870 -0.234 0.000 1.116 76 L CA 0.868 55.536 54.840 -0.287 0.000 0.844 76 L CB 0.095 41.819 42.059 -0.558 0.000 0.970 76 L HN 0.357 nan 8.230 nan 0.000 0.457 77 G N -0.414 108.253 108.800 -0.222 0.000 2.721 77 G HA2 -0.239 3.620 3.960 -0.167 0.000 0.686 77 G HA3 -0.239 3.620 3.960 -0.167 0.000 0.686 77 G C 0.582 175.380 174.900 -0.171 0.000 1.236 77 G CA -0.092 44.912 45.100 -0.160 0.000 0.786 77 G HN 0.118 nan 8.290 nan 0.000 0.616 78 I N 0.192 120.687 120.570 -0.124 0.000 2.361 78 I HA -0.079 3.991 4.170 -0.167 0.000 0.251 78 I C 2.357 178.411 176.117 -0.106 0.000 1.133 78 I CA 2.275 63.511 61.300 -0.108 0.000 1.413 78 I CB -0.020 37.934 38.000 -0.076 0.000 1.073 78 I HN 0.839 nan 8.210 nan 0.000 0.424 79 E N 0.607 120.751 120.200 -0.093 0.000 2.046 79 E HA -0.246 4.004 4.350 -0.167 0.000 0.190 79 E C 2.325 178.874 176.600 -0.085 0.000 0.982 79 E CA 1.118 57.472 56.400 -0.077 0.000 0.800 79 E CB -0.089 29.577 29.700 -0.057 0.000 0.756 79 E HN 0.576 nan 8.360 nan 0.000 0.449 80 L N 0.680 121.840 121.223 -0.105 0.000 2.012 80 L HA -0.194 4.046 4.340 -0.167 0.000 0.210 80 L C 2.342 179.109 176.870 -0.172 0.000 1.073 80 L CA 1.185 55.953 54.840 -0.121 0.000 0.748 80 L CB -0.197 41.775 42.059 -0.145 0.000 0.891 80 L HN 0.034 nan 8.230 nan 0.000 0.431 81 V N -0.132 119.652 119.914 -0.216 0.000 2.392 81 V HA -0.292 3.728 4.120 -0.167 0.000 0.249 81 V C 2.482 178.511 176.094 -0.108 0.000 1.059 81 V CA 2.043 64.241 62.300 -0.169 0.000 1.051 81 V CB -0.614 31.119 31.823 -0.150 0.000 0.658 81 V HN 0.487 nan 8.190 nan 0.000 0.455 82 E N 0.623 120.753 120.200 -0.116 0.000 2.150 82 E HA -0.150 4.099 4.350 -0.167 0.000 0.193 82 E C 1.737 178.295 176.600 -0.070 0.000 0.985 82 E CA 1.498 57.833 56.400 -0.109 0.000 0.814 82 E CB -0.217 29.428 29.700 -0.092 0.000 0.752 82 E HN 0.762 nan 8.360 nan 0.000 0.466 83 N N -0.420 118.251 118.700 -0.048 0.000 2.236 83 N HA 0.113 4.753 4.740 -0.167 0.000 0.196 83 N C -0.232 175.294 175.510 0.028 0.000 1.114 83 N CA -0.229 52.814 53.050 -0.011 0.000 0.859 83 N CB 0.054 38.537 38.487 -0.006 0.000 0.982 83 N HN 0.210 nan 8.380 nan 0.000 0.493 84 M N 0.106 119.722 119.600 0.027 0.000 2.251 84 M HA 0.118 4.497 4.480 -0.167 0.000 0.343 84 M C 0.444 176.833 176.300 0.149 0.000 1.245 84 M CA 0.331 55.701 55.300 0.116 0.000 1.061 84 M CB 0.803 33.434 32.600 0.052 0.000 1.723 84 M HN -0.172 nan 8.290 nan 0.000 0.449 85 K N 2.637 123.149 120.400 0.186 0.000 2.361 85 K HA 0.179 4.399 4.320 -0.167 0.000 0.196 85 K C 0.257 176.941 176.600 0.139 0.000 1.039 85 K CA 0.351 56.715 56.287 0.128 0.000 1.001 85 K CB -0.288 32.265 32.500 0.088 0.000 0.795 85 K HN 0.668 nan 8.250 nan 0.000 0.495 86 V N 4.639 124.676 119.914 0.205 0.000 2.508 86 V HA 0.069 4.088 4.120 -0.167 0.000 0.281 86 V C -2.199 174.014 176.094 0.200 0.000 1.041 86 V CA -1.591 60.821 62.300 0.185 0.000 1.016 86 V CB 0.473 32.432 31.823 0.226 0.000 0.984 86 V HN 0.045 nan 8.190 nan 0.000 0.478 87 P HA 0.017 nan 4.420 nan 0.000 0.265 87 P C -1.147 176.308 177.300 0.258 0.000 1.187 87 P CA 0.350 63.570 63.100 0.200 0.000 0.766 87 P CB 0.111 31.911 31.700 0.166 0.000 0.820 88 Y N 3.713 124.095 120.300 0.137 0.000 2.326 88 Y HA 0.470 4.920 4.550 -0.167 0.000 0.331 88 Y C -0.870 175.133 175.900 0.172 0.000 0.962 88 Y CA -1.574 56.602 58.100 0.127 0.000 1.167 88 Y CB 0.647 39.165 38.460 0.096 0.000 1.148 88 Y HN 0.191 nan 8.280 nan 0.000 0.463 89 F N 6.889 126.798 119.950 -0.067 0.000 2.502 89 F HA 0.536 4.963 4.527 -0.168 0.000 0.371 89 F C 0.475 176.274 175.800 -0.003 0.000 1.083 89 F CA 1.285 59.312 58.000 0.044 0.000 1.174 89 F CB -0.195 38.796 39.000 -0.014 0.000 1.096 89 F HN 0.818 nan 8.300 nan 0.000 0.545 90 G N 4.327 112.834 108.800 -0.487 0.000 2.462 90 G HA2 -0.127 3.732 3.960 -0.167 0.000 0.685 90 G HA3 -0.127 3.732 3.960 -0.167 0.000 0.685 90 G C -1.622 172.929 174.900 -0.582 0.000 1.295 90 G CA -0.987 43.596 45.100 -0.860 0.000 0.941 90 G HN 0.879 nan 8.290 nan 0.000 0.554 91 N N 0.293 118.359 118.700 -1.058 0.000 2.420 91 N HA 0.342 4.981 4.740 -0.167 0.000 0.249 91 N C 1.380 176.660 175.510 -0.383 0.000 1.033 91 N CA -0.424 52.192 53.050 -0.722 0.000 0.944 91 N CB 1.072 39.010 38.487 -0.915 0.000 1.113 91 N HN 0.574 nan 8.380 nan 0.000 0.502 92 K N 2.365 122.510 120.400 -0.425 0.000 2.280 92 K HA -0.050 4.170 4.320 -0.167 0.000 0.202 92 K C 1.147 177.588 176.600 -0.264 0.000 1.047 92 K CA 0.854 56.820 56.287 -0.534 0.000 0.942 92 K CB 0.218 32.368 32.500 -0.583 0.000 0.739 92 K HN 0.515 nan 8.250 nan 0.000 0.457 93 R N 0.401 120.788 120.500 -0.189 0.000 2.189 93 R HA -0.063 4.176 4.340 -0.167 0.000 0.223 93 R C 2.034 178.311 176.300 -0.038 0.000 1.092 93 R CA 0.624 56.667 56.100 -0.095 0.000 0.989 93 R CB -0.159 30.091 30.300 -0.083 0.000 0.876 93 R HN -0.010 nan 8.270 nan 0.000 0.457 94 V N 1.270 121.111 119.914 -0.121 0.000 2.626 94 V HA -0.182 3.837 4.120 -0.167 0.000 0.252 94 V C 2.163 178.316 176.094 0.098 0.000 1.067 94 V CA 1.341 63.595 62.300 -0.076 0.000 1.081 94 V CB -0.389 31.366 31.823 -0.114 0.000 0.686 94 V HN 0.299 nan 8.190 nan 0.000 0.468 95 L N -0.533 120.712 121.223 0.037 0.000 2.042 95 L HA -0.199 4.040 4.340 -0.167 0.000 0.210 95 L C 2.742 179.648 176.870 0.061 0.000 1.076 95 L CA 1.498 56.369 54.840 0.052 0.000 0.749 95 L CB -0.527 41.525 42.059 -0.012 0.000 0.893 95 L HN 0.209 nan 8.230 nan 0.000 0.432 96 R N -0.890 119.631 120.500 0.034 0.000 2.148 96 R HA -0.139 4.100 4.340 -0.167 0.000 0.227 96 R C 1.838 178.091 176.300 -0.078 0.000 1.103 96 R CA 1.302 57.372 56.100 -0.050 0.000 0.983 96 R CB -0.455 29.769 30.300 -0.126 0.000 0.874 96 R HN 0.346 nan 8.270 nan 0.000 0.451 97 W N 0.985 122.263 121.300 -0.035 0.000 2.436 97 W HA -0.046 4.514 4.660 -0.167 0.000 0.284 97 W C 1.847 178.449 176.519 0.138 0.000 1.225 97 W CA 1.253 58.610 57.345 0.020 0.000 1.271 97 W CB -0.006 29.398 29.460 -0.094 0.000 1.114 97 W HN 0.271 nan 8.180 nan 0.000 0.559 98 E N -0.329 120.072 120.200 0.336 0.000 2.400 98 E HA -0.062 4.188 4.350 -0.167 0.000 0.195 98 E C 1.789 178.465 176.600 0.127 0.000 1.012 98 E CA 1.165 57.714 56.400 0.247 0.000 0.875 98 E CB -0.510 29.332 29.700 0.236 0.000 0.859 98 E HN 0.159 nan 8.360 nan 0.000 0.498 99 S N 0.072 115.819 115.700 0.079 0.000 2.562 99 S HA -0.040 4.330 4.470 -0.167 0.000 0.221 99 S C 0.467 175.074 174.600 0.012 0.000 0.975 99 S CA 0.069 58.285 58.200 0.026 0.000 0.918 99 S CB 0.067 63.265 63.200 -0.003 0.000 0.772 99 S HN 0.213 nan 8.310 nan 0.000 0.531 100 D N 0.646 121.056 120.400 0.017 0.000 2.492 100 D HA 0.329 4.868 4.640 -0.167 0.000 0.248 100 D C 0.629 176.946 176.300 0.028 0.000 1.101 100 D CA -0.502 53.498 54.000 -0.000 0.000 0.840 100 D CB 1.389 42.144 40.800 -0.074 0.000 1.209 100 D HN 0.060 nan 8.370 nan 0.000 0.524 101 R N 2.321 122.839 120.500 0.030 0.000 2.120 101 R HA -0.110 4.129 4.340 -0.167 0.000 0.234 101 R C 1.874 178.188 176.300 0.023 0.000 1.123 101 R CA 0.651 56.768 56.100 0.029 0.000 0.975 101 R CB -0.042 30.266 30.300 0.013 0.000 0.866 101 R HN 0.502 nan 8.270 nan 0.000 0.446 102 N N 0.952 119.654 118.700 0.004 0.000 2.142 102 N HA -0.156 4.483 4.740 -0.167 0.000 0.186 102 N C 1.567 177.087 175.510 0.017 0.000 1.023 102 N CA 1.103 54.149 53.050 -0.006 0.000 0.852 102 N CB 0.165 38.632 38.487 -0.035 0.000 0.998 102 N HN 0.068 nan 8.380 nan 0.000 0.424 103 L N 2.044 123.263 121.223 -0.007 0.000 2.072 103 L HA 0.025 4.264 4.340 -0.167 0.000 0.205 103 L C 2.507 179.595 176.870 0.365 0.000 1.079 103 L CA 1.221 56.080 54.840 0.031 0.000 0.752 103 L CB -1.077 40.804 42.059 -0.297 0.000 0.906 103 L HN 0.132 nan 8.230 nan 0.000 0.436 104 E N -0.433 119.933 120.200 0.278 0.000 2.070 104 E HA -0.281 3.969 4.350 -0.167 0.000 0.197 104 E C 2.368 179.084 176.600 0.193 0.000 1.004 104 E CA 1.267 57.834 56.400 0.277 0.000 0.805 104 E CB -0.108 29.672 29.700 0.134 0.000 0.744 104 E HN 0.365 nan 8.360 nan 0.000 0.451 105 R N 1.082 121.654 120.500 0.119 0.000 2.081 105 R HA -0.142 4.097 4.340 -0.167 0.000 0.235 105 R C 2.443 178.804 176.300 0.102 0.000 1.131 105 R CA 1.815 57.952 56.100 0.061 0.000 0.960 105 R CB -0.094 30.217 30.300 0.019 0.000 0.856 105 R HN -0.023 nan 8.270 nan 0.000 0.436 106 K N -0.416 120.088 120.400 0.173 0.000 2.063 106 K HA -0.217 4.002 4.320 -0.167 0.000 0.208 106 K C 1.934 178.697 176.600 0.271 0.000 1.048 106 K CA 1.623 58.034 56.287 0.208 0.000 0.928 106 K CB -0.399 32.257 32.500 0.259 0.000 0.713 106 K HN 0.267 nan 8.250 nan 0.000 0.442 107 W N 1.913 123.285 121.300 0.121 0.000 2.354 107 W HA -0.175 4.385 4.660 -0.167 0.000 0.315 107 W C 1.624 178.092 176.519 -0.086 0.000 1.206 107 W CA 1.286 58.607 57.345 -0.041 0.000 1.290 107 W CB -0.849 28.583 29.460 -0.047 0.000 1.152 107 W HN 0.082 nan 8.180 nan 0.000 0.489 108 L N 0.785 122.024 121.223 0.027 0.000 2.042 108 L HA -0.265 3.975 4.340 -0.167 0.000 0.210 108 L C 2.762 179.591 176.870 -0.068 0.000 1.076 108 L CA 1.598 56.351 54.840 -0.145 0.000 0.749 108 L CB -0.887 41.066 42.059 -0.177 0.000 0.893 108 L HN -0.173 nan 8.230 nan 0.000 0.432 109 K N 0.228 120.623 120.400 -0.009 0.000 2.057 109 K HA -0.219 4.001 4.320 -0.167 0.000 0.207 109 K C 2.115 178.713 176.600 -0.002 0.000 1.049 109 K CA 1.271 57.550 56.287 -0.014 0.000 0.931 109 K CB -0.200 32.301 32.500 0.002 0.000 0.714 109 K HN 0.249 nan 8.250 nan 0.000 0.440 110 K N 0.832 121.252 120.400 0.033 0.000 2.097 110 K HA -0.065 4.155 4.320 -0.167 0.000 0.206 110 K C 1.654 178.257 176.600 0.006 0.000 1.049 110 K CA 1.200 57.501 56.287 0.024 0.000 0.933 110 K CB -0.037 32.484 32.500 0.035 0.000 0.717 110 K HN 0.069 nan 8.250 nan 0.000 0.442 111 A N 0.402 123.228 122.820 0.010 0.000 2.252 111 A HA 0.184 4.404 4.320 -0.167 0.000 0.207 111 A C 1.042 178.593 177.584 -0.054 0.000 1.194 111 A CA 0.656 52.676 52.037 -0.029 0.000 0.809 111 A CB -0.666 18.294 19.000 -0.067 0.000 0.814 111 A HN 0.531 nan 8.150 nan 0.000 0.482 112 G N -0.246 108.525 108.800 -0.048 0.000 2.305 112 G HA2 -0.209 3.651 3.960 -0.167 0.000 0.287 112 G HA3 -0.209 3.651 3.960 -0.167 0.000 0.287 112 G C -0.088 174.768 174.900 -0.073 0.000 1.036 112 G CA 0.413 45.483 45.100 -0.051 0.000 0.887 112 G HN 0.343 nan 8.290 nan 0.000 0.505 113 I N 0.009 120.514 120.570 -0.109 0.000 2.385 113 I HA 0.343 4.413 4.170 -0.167 0.000 0.294 113 I C 1.159 177.171 176.117 -0.176 0.000 0.988 113 I CA -1.077 60.126 61.300 -0.162 0.000 1.265 113 I CB 1.248 39.111 38.000 -0.228 0.000 1.388 113 I HN 0.132 nan 8.210 nan 0.000 0.480 114 R N 4.399 124.776 120.500 -0.205 0.000 2.449 114 R HA 0.388 4.627 4.340 -0.167 0.000 0.296 114 R C -0.340 175.812 176.300 -0.247 0.000 1.047 114 R CA -0.184 55.796 56.100 -0.199 0.000 1.018 114 R CB 0.654 30.838 30.300 -0.194 0.000 0.962 114 R HN 0.558 nan 8.270 nan 0.000 0.428 115 V N 0.799 120.609 119.914 -0.174 0.000 3.001 115 V HA 0.640 4.659 4.120 -0.167 0.000 0.314 115 V C -2.492 173.544 176.094 -0.097 0.000 1.099 115 V CA -2.842 59.370 62.300 -0.146 0.000 0.989 115 V CB 1.818 33.570 31.823 -0.117 0.000 1.040 115 V HN 0.559 nan 8.190 nan 0.000 0.434 116 P HA 0.298 nan 4.420 nan 0.000 0.274 116 P C -0.434 176.804 177.300 -0.103 0.000 1.237 116 P CA -0.262 62.812 63.100 -0.043 0.000 0.793 116 P CB 0.439 32.141 31.700 0.003 0.000 0.977 117 E N 0.546 120.664 120.200 -0.137 0.000 2.415 117 E HA 0.218 4.467 4.350 -0.167 0.000 0.262 117 E C -0.504 175.882 176.600 -0.357 0.000 1.038 117 E CA -0.500 55.742 56.400 -0.263 0.000 0.921 117 E CB 0.390 29.898 29.700 -0.320 0.000 0.950 117 E HN 0.268 nan 8.360 nan 0.000 0.438 118 V N 1.764 121.425 119.914 -0.421 0.000 2.815 118 V HA 0.515 4.535 4.120 -0.167 0.000 0.314 118 V C -1.238 174.527 176.094 -0.549 0.000 1.064 118 V CA -0.892 61.182 62.300 -0.377 0.000 0.952 118 V CB 1.171 32.879 31.823 -0.192 0.000 1.020 118 V HN 0.577 nan 8.190 nan 0.000 0.439 119 Y N 0.809 121.031 120.300 -0.130 0.000 2.326 119 Y HA 0.468 4.918 4.550 -0.168 0.000 0.331 119 Y C 1.104 176.909 175.900 -0.158 0.000 0.962 119 Y CA -0.445 57.566 58.100 -0.148 0.000 1.167 119 Y CB 2.018 40.360 38.460 -0.197 0.000 1.148 119 Y HN 0.907 nan 8.280 nan 0.000 0.463 120 E N 1.488 121.692 120.200 0.006 0.000 2.051 120 E HA -0.146 4.104 4.350 -0.167 0.000 0.189 120 E C -0.162 176.419 176.600 -0.032 0.000 0.979 120 E CA 0.762 57.150 56.400 -0.020 0.000 0.803 120 E CB 0.296 29.987 29.700 -0.016 0.000 0.761 120 E HN 0.539 nan 8.360 nan 0.000 0.451 121 D N -0.208 120.184 120.400 -0.014 0.000 2.329 121 D HA 0.118 4.658 4.640 -0.167 0.000 0.232 121 D C -1.991 174.228 176.300 -0.134 0.000 1.088 121 D CA -2.539 51.445 54.000 -0.027 0.000 0.835 121 D CB 1.690 42.504 40.800 0.022 0.000 1.078 121 D HN -0.098 nan 8.370 nan 0.000 0.495 122 P HA -0.076 nan 4.420 nan 0.000 0.221 122 P C 0.472 177.586 177.300 -0.311 0.000 1.145 122 P CA 0.687 63.424 63.100 -0.605 0.000 0.795 122 P CB 0.391 31.438 31.700 -1.088 0.000 0.775 123 D N -0.797 119.562 120.400 -0.067 0.000 2.310 123 D HA -0.108 4.432 4.640 -0.167 0.000 0.212 123 D C 1.009 177.277 176.300 -0.053 0.000 0.965 123 D CA 0.975 54.978 54.000 0.004 0.000 0.879 123 D CB -0.480 40.368 40.800 0.080 0.000 0.921 123 D HN 0.222 nan 8.370 nan 0.000 0.510 124 D N 0.021 120.370 120.400 -0.086 0.000 2.340 124 D HA 0.054 4.593 4.640 -0.167 0.000 0.220 124 D C 0.674 176.842 176.300 -0.221 0.000 1.039 124 D CA -0.078 53.894 54.000 -0.048 0.000 0.866 124 D CB 0.512 41.369 40.800 0.094 0.000 0.913 124 D HN 0.277 nan 8.370 nan 0.000 0.523 125 I N 1.431 121.725 120.570 -0.460 0.000 2.581 125 I HA -0.050 4.020 4.170 -0.167 0.000 0.285 125 I C 1.250 177.162 176.117 -0.341 0.000 1.129 125 I CA 0.589 61.463 61.300 -0.711 0.000 1.397 125 I CB 0.573 38.198 38.000 -0.625 0.000 1.399 125 I HN -0.174 nan 8.210 nan 0.000 0.537 126 E N 5.165 125.207 120.200 -0.263 0.000 2.421 126 E HA 0.082 4.332 4.350 -0.167 0.000 0.209 126 E C -0.178 176.392 176.600 -0.050 0.000 0.871 126 E CA 0.047 56.394 56.400 -0.088 0.000 1.064 126 E CB 0.604 30.298 29.700 -0.010 0.000 1.075 126 E HN 0.580 nan 8.360 nan 0.000 0.513 127 K N 0.880 121.252 120.400 -0.047 0.000 2.350 127 K HA 0.534 4.754 4.320 -0.167 0.000 0.241 127 K C -2.953 173.633 176.600 -0.023 0.000 0.994 127 K CA -2.408 53.879 56.287 -0.001 0.000 0.839 127 K CB 1.009 33.546 32.500 0.062 0.000 1.244 127 K HN -0.337 nan 8.250 nan 0.000 0.443 128 P HA -0.096 nan 4.420 nan 0.000 0.264 128 P C -0.710 176.619 177.300 0.048 0.000 1.179 128 P CA -0.303 62.797 63.100 -0.000 0.000 0.763 128 P CB 0.479 32.166 31.700 -0.022 0.000 0.806 129 V N 1.285 121.210 119.914 0.019 0.000 3.001 129 V HA 0.618 4.638 4.120 -0.167 0.000 0.314 129 V C -0.518 175.588 176.094 0.020 0.000 1.099 129 V CA -1.149 61.169 62.300 0.030 0.000 0.989 129 V CB 2.321 34.105 31.823 -0.065 0.000 1.040 129 V HN 0.399 nan 8.190 nan 0.000 0.434 130 I N 2.289 122.840 120.570 -0.032 0.000 2.377 130 I HA 0.653 4.722 4.170 -0.167 0.000 0.293 130 I C -0.780 175.124 176.117 -0.355 0.000 0.987 130 I CA -0.778 60.427 61.300 -0.158 0.000 1.185 130 I CB 1.726 39.625 38.000 -0.167 0.000 1.341 130 I HN 0.626 nan 8.210 nan 0.000 0.455 131 V N 7.610 127.190 119.914 -0.556 0.000 2.394 131 V HA 0.377 4.396 4.120 -0.167 0.000 0.282 131 V C -0.303 175.373 176.094 -0.696 0.000 1.031 131 V CA -0.676 61.237 62.300 -0.646 0.000 0.881 131 V CB 1.261 32.436 31.823 -1.080 0.000 0.982 131 V HN 0.604 nan 8.190 nan 0.000 0.451 132 K N 5.980 126.043 120.400 -0.562 0.000 2.449 132 K HA 0.437 4.656 4.320 -0.167 0.000 0.257 132 K C -2.795 173.692 176.600 -0.188 0.000 0.989 132 K CA -1.757 54.162 56.287 -0.615 0.000 0.916 132 K CB 1.801 33.883 32.500 -0.696 0.000 1.136 132 K HN 0.370 nan 8.250 nan 0.000 0.439 133 P HA -0.114 nan 4.420 nan 0.000 0.267 133 P C -0.630 176.735 177.300 0.108 0.000 1.200 133 P CA -0.012 63.149 63.100 0.101 0.000 0.772 133 P CB 0.304 32.101 31.700 0.162 0.000 0.855 134 H N 2.054 121.153 119.070 0.047 0.000 3.034 134 H HA 0.249 4.704 4.556 -0.167 0.000 0.324 134 H C 1.610 176.963 175.328 0.043 0.000 1.015 134 H CA 1.716 57.785 56.048 0.034 0.000 1.429 134 H CB -0.528 29.252 29.762 0.031 0.000 1.429 134 H HN 0.737 nan 8.280 nan 0.000 0.585 135 G N 2.581 111.068 108.800 -0.522 0.000 2.245 135 G HA2 -0.319 3.540 3.960 -0.167 0.000 0.264 135 G HA3 -0.319 3.540 3.960 -0.167 0.000 0.264 135 G C 0.591 175.398 174.900 -0.155 0.000 0.985 135 G CA 0.366 45.198 45.100 -0.445 0.000 0.625 135 G HN 1.172 nan 8.290 nan 0.000 0.536 136 A N 0.326 123.117 122.820 -0.049 0.000 2.548 136 A HA 0.493 4.713 4.320 -0.167 0.000 0.247 136 A C 0.603 178.217 177.584 0.050 0.000 1.067 136 A CA 0.838 52.901 52.037 0.043 0.000 0.757 136 A CB 0.306 19.405 19.000 0.164 0.000 0.996 136 A HN 0.263 nan 8.150 nan 0.000 0.504 137 K N 0.943 121.347 120.400 0.007 0.000 2.267 137 K HA 0.617 4.837 4.320 -0.167 0.000 0.246 137 K C 0.779 177.352 176.600 -0.044 0.000 0.954 137 K CA 0.052 56.335 56.287 -0.006 0.000 0.824 137 K CB 1.664 34.160 32.500 -0.006 0.000 1.167 137 K HN 1.633 nan 8.250 nan 0.000 0.431 138 G N 0.363 109.129 108.800 -0.056 0.000 2.160 138 G HA2 -0.251 3.609 3.960 -0.167 0.000 0.251 138 G HA3 -0.251 3.609 3.960 -0.167 0.000 0.251 138 G C 0.756 175.542 174.900 -0.190 0.000 1.008 138 G CA 1.003 46.060 45.100 -0.071 0.000 0.724 138 G HN 1.221 nan 8.290 nan 0.000 0.514 139 G N -1.053 107.469 108.800 -0.464 0.000 2.159 139 G HA2 -0.205 3.655 3.960 -0.167 0.000 0.256 139 G HA3 -0.205 3.655 3.960 -0.167 0.000 0.256 139 G C 0.385 174.901 174.900 -0.641 0.000 0.977 139 G CA 1.073 45.532 45.100 -1.069 0.000 0.652 139 G HN 1.574 nan 8.290 nan 0.000 0.531 140 K N 0.755 121.010 120.400 -0.242 0.000 2.430 140 K HA 0.435 4.654 4.320 -0.167 0.000 0.280 140 K C 1.620 178.297 176.600 0.129 0.000 1.063 140 K CA 1.596 57.870 56.287 -0.021 0.000 1.071 140 K CB -0.283 32.221 32.500 0.007 0.000 0.899 140 K HN 1.549 nan 8.250 nan 0.000 0.473 141 G N 3.044 111.936 108.800 0.154 0.000 2.179 141 G HA2 -0.280 3.579 3.960 -0.167 0.000 0.260 141 G HA3 -0.280 3.579 3.960 -0.167 0.000 0.260 141 G C -0.457 174.640 174.900 0.329 0.000 0.977 141 G CA 0.053 45.282 45.100 0.215 0.000 0.641 141 G HN 0.514 nan 8.290 nan 0.000 0.533 142 Y N 0.626 120.968 120.300 0.070 0.000 2.610 142 Y HA 0.468 4.917 4.550 -0.167 0.000 0.332 142 Y C 0.876 176.831 175.900 0.092 0.000 1.201 142 Y CA -0.429 57.682 58.100 0.017 0.000 1.465 142 Y CB -0.250 38.198 38.460 -0.020 0.000 1.283 142 Y HN 0.447 nan 8.280 nan 0.000 0.563 143 F N 0.964 120.926 119.950 0.021 0.000 2.626 143 F HA 0.776 5.203 4.527 -0.167 0.000 0.311 143 F C -1.881 173.932 175.800 0.022 0.000 1.088 143 F CA -1.694 56.267 58.000 -0.065 0.000 0.949 143 F CB 0.906 39.696 39.000 -0.350 0.000 1.322 143 F HN 0.132 nan 8.300 nan 0.000 0.461 144 L N 2.530 123.885 121.223 0.220 0.000 2.343 144 L HA 0.900 5.139 4.340 -0.167 0.000 0.275 144 L C -0.121 176.875 176.870 0.210 0.000 1.056 144 L CA -1.102 53.813 54.840 0.125 0.000 0.804 144 L CB 1.496 43.597 42.059 0.071 0.000 1.203 144 L HN 0.988 nan 8.230 nan 0.000 0.440 145 A N 1.759 124.652 122.820 0.122 0.000 2.515 145 A HA 0.508 4.727 4.320 -0.167 0.000 0.298 145 A C 0.053 177.672 177.584 0.059 0.000 1.059 145 A CA -0.693 51.438 52.037 0.156 0.000 0.698 145 A CB 1.809 20.967 19.000 0.262 0.000 1.289 145 A HN 0.875 nan 8.150 nan 0.000 0.404 146 K N 0.243 120.675 120.400 0.053 0.000 2.244 146 K HA 0.252 4.472 4.320 -0.167 0.000 0.200 146 K C -0.090 176.499 176.600 -0.018 0.000 1.052 146 K CA 1.109 57.402 56.287 0.010 0.000 0.980 146 K CB 0.145 32.656 32.500 0.018 0.000 0.838 146 K HN 0.697 nan 8.250 nan 0.000 0.481 147 D N -1.458 118.942 120.400 0.000 0.000 2.677 147 D HA 0.224 4.764 4.640 -0.167 0.000 0.298 147 D C -2.436 173.857 176.300 -0.010 0.000 1.250 147 D CA -1.989 51.993 54.000 -0.030 0.000 0.888 147 D CB 1.041 41.841 40.800 -0.001 0.000 1.397 147 D HN -0.307 nan 8.370 nan 0.000 0.461 148 P HA -0.153 nan 4.420 nan 0.000 0.214 148 P C 0.980 178.382 177.300 0.169 0.000 1.163 148 P CA 1.645 64.743 63.100 -0.004 0.000 0.889 148 P CB 0.219 31.965 31.700 0.076 0.000 0.790 149 E N -0.789 119.551 120.200 0.234 0.000 2.152 149 E HA -0.164 4.086 4.350 -0.167 0.000 0.192 149 E C 1.794 178.536 176.600 0.237 0.000 0.983 149 E CA 1.057 57.645 56.400 0.312 0.000 0.818 149 E CB -0.948 28.875 29.700 0.205 0.000 0.758 149 E HN 0.363 nan 8.360 nan 0.000 0.467 150 D N -0.074 120.422 120.400 0.160 0.000 2.144 150 D HA -0.159 4.381 4.640 -0.167 0.000 0.200 150 D C 1.798 178.191 176.300 0.156 0.000 0.978 150 D CA 0.561 54.641 54.000 0.133 0.000 0.833 150 D CB -0.162 40.700 40.800 0.104 0.000 0.961 150 D HN 0.107 nan 8.370 nan 0.000 0.470 151 F N -0.379 119.570 119.950 -0.002 0.000 2.095 151 F HA -0.126 4.301 4.527 -0.168 0.000 0.298 151 F C 1.633 177.428 175.800 -0.008 0.000 1.104 151 F CA 1.584 59.554 58.000 -0.049 0.000 1.232 151 F CB -0.577 38.235 39.000 -0.313 0.000 0.987 151 F HN 0.061 nan 8.300 nan 0.000 0.475 152 W N 0.595 121.965 121.300 0.118 0.000 2.358 152 W HA -0.125 4.435 4.660 -0.167 0.000 0.303 152 W C 2.842 179.292 176.519 -0.115 0.000 1.208 152 W CA 1.236 58.575 57.345 -0.011 0.000 1.274 152 W CB -0.470 29.061 29.460 0.117 0.000 1.138 152 W HN -0.083 nan 8.180 nan 0.000 0.515 153 R N 1.177 121.766 120.500 0.148 0.000 2.080 153 R HA -0.187 4.053 4.340 -0.167 0.000 0.236 153 R C 1.914 178.146 176.300 -0.113 0.000 1.137 153 R CA 1.841 57.953 56.100 0.020 0.000 0.943 153 R CB -0.271 30.043 30.300 0.023 0.000 0.846 153 R HN 0.124 nan 8.270 nan 0.000 0.431 154 K N -0.539 119.767 120.400 -0.155 0.000 2.228 154 K HA 0.014 4.234 4.320 -0.167 0.000 0.202 154 K C 1.973 178.275 176.600 -0.497 0.000 1.051 154 K CA 0.885 56.977 56.287 -0.325 0.000 0.960 154 K CB 0.071 32.455 32.500 -0.194 0.000 0.743 154 K HN 0.194 nan 8.250 nan 0.000 0.458 155 A N 1.606 124.190 122.820 -0.394 0.000 1.930 155 A HA -0.167 4.053 4.320 -0.167 0.000 0.217 155 A C 2.093 179.608 177.584 -0.114 0.000 1.175 155 A CA 1.277 53.154 52.037 -0.266 0.000 0.627 155 A CB -0.190 18.522 19.000 -0.480 0.000 0.815 155 A HN 0.129 nan 8.150 nan 0.000 0.443 156 E N 0.179 120.322 120.200 -0.097 0.000 2.072 156 E HA -0.157 4.093 4.350 -0.167 0.000 0.190 156 E C 1.993 178.499 176.600 -0.157 0.000 0.982 156 E CA 1.231 57.589 56.400 -0.070 0.000 0.803 156 E CB -0.194 29.480 29.700 -0.044 0.000 0.755 156 E HN 0.674 nan 8.360 nan 0.000 0.453 157 K N -0.729 119.491 120.400 -0.299 0.000 2.001 157 K HA -0.113 4.106 4.320 -0.167 0.000 0.208 157 K C 2.055 178.356 176.600 -0.498 0.000 1.048 157 K CA 1.373 57.370 56.287 -0.484 0.000 0.932 157 K CB -0.147 31.889 32.500 -0.772 0.000 0.715 157 K HN 0.021 nan 8.250 nan 0.000 0.437 158 F N 0.130 119.915 119.950 -0.275 0.000 2.473 158 F HA 0.108 4.535 4.527 -0.167 0.000 0.294 158 F C 1.734 177.487 175.800 -0.079 0.000 1.103 158 F CA 0.528 58.401 58.000 -0.212 0.000 1.442 158 F CB 0.230 39.000 39.000 -0.382 0.000 1.097 158 F HN -0.038 nan 8.300 nan 0.000 0.547 159 L N -1.674 119.604 121.223 0.091 0.000 2.878 159 L HA 0.390 4.630 4.340 -0.167 0.000 0.253 159 L C 1.412 178.325 176.870 0.072 0.000 1.135 159 L CA 0.430 55.342 54.840 0.121 0.000 0.943 159 L CB 0.279 42.448 42.059 0.182 0.000 1.307 159 L HN 0.172 nan 8.230 nan 0.000 0.545 160 G N 1.693 110.508 108.800 0.024 0.000 2.176 160 G HA2 -0.276 3.583 3.960 -0.167 0.000 0.252 160 G HA3 -0.276 3.583 3.960 -0.167 0.000 0.252 160 G C 0.088 175.015 174.900 0.046 0.000 1.024 160 G CA -0.090 45.020 45.100 0.017 0.000 0.755 160 G HN 0.278 nan 8.290 nan 0.000 0.507 161 I N 0.757 121.371 120.570 0.074 0.000 2.301 161 I HA 0.231 4.301 4.170 -0.167 0.000 0.292 161 I C 0.898 177.095 176.117 0.134 0.000 1.046 161 I CA -0.476 60.903 61.300 0.132 0.000 1.282 161 I CB 0.813 38.940 38.000 0.212 0.000 1.409 161 I HN 0.007 nan 8.210 nan 0.000 0.484 162 K N 5.863 126.310 120.400 0.079 0.000 2.355 162 K HA 0.188 4.408 4.320 -0.167 0.000 0.270 162 K C 0.402 176.974 176.600 -0.046 0.000 1.003 162 K CA -0.453 55.842 56.287 0.013 0.000 0.957 162 K CB 0.568 33.055 32.500 -0.021 0.000 0.939 162 K HN 0.478 nan 8.250 nan 0.000 0.482 163 R N 2.227 122.610 120.500 -0.196 0.000 2.697 163 R HA -0.095 4.145 4.340 -0.167 0.000 0.265 163 R C -0.650 175.152 176.300 -0.831 0.000 1.009 163 R CA 0.597 56.284 56.100 -0.689 0.000 1.099 163 R CB 0.309 30.255 30.300 -0.590 0.000 0.965 163 R HN 0.436 nan 8.270 nan 0.000 0.428 164 K N 3.077 122.538 120.400 -1.565 0.000 6.195 164 K HA -0.184 4.035 4.320 -0.167 0.000 0.682 164 K C -0.236 176.271 176.600 -0.155 0.000 1.565 164 K CA 1.145 57.027 56.287 -0.676 0.000 1.637 164 K CB -0.995 31.289 32.500 -0.360 0.000 1.930 164 K HN 1.009 nan 8.250 nan 0.000 0.344 165 E N 0.220 120.593 120.200 0.289 0.000 3.911 165 E HA -0.270 3.979 4.350 -0.167 0.000 0.227 165 E C -0.201 176.548 176.600 0.249 0.000 1.503 165 E CA 1.944 58.555 56.400 0.353 0.000 2.398 165 E CB -0.372 29.444 29.700 0.192 0.000 2.117 165 E HN 0.798 nan 8.360 nan 0.000 0.454 166 D N -0.848 119.649 120.400 0.162 0.000 2.737 166 D HA -0.197 4.342 4.640 -0.167 0.000 0.238 166 D C -1.243 175.157 176.300 0.168 0.000 1.157 166 D CA 0.936 55.011 54.000 0.127 0.000 0.694 166 D CB -1.111 39.743 40.800 0.090 0.000 1.021 166 D HN 0.384 nan 8.370 nan 0.000 0.420 167 L N 1.945 123.272 121.223 0.173 0.000 2.302 167 L HA 0.170 4.409 4.340 -0.167 0.000 0.285 167 L C 1.209 178.136 176.870 0.095 0.000 1.090 167 L CA -0.766 54.178 54.840 0.173 0.000 0.866 167 L CB 0.630 42.791 42.059 0.170 0.000 1.244 167 L HN 0.073 nan 8.230 nan 0.000 0.435 168 K N 4.525 124.976 120.400 0.085 0.000 2.062 168 K HA -0.037 4.183 4.320 -0.167 0.000 0.251 168 K C 0.168 176.757 176.600 -0.019 0.000 1.113 168 K CA 0.039 56.338 56.287 0.020 0.000 1.096 168 K CB -0.840 31.679 32.500 0.032 0.000 1.099 168 K HN 0.779 nan 8.250 nan 0.000 0.350 169 N N 1.117 119.784 118.700 -0.055 0.000 2.704 169 N HA -0.260 4.379 4.740 -0.167 0.000 0.259 169 N C -0.491 175.047 175.510 0.047 0.000 0.957 169 N CA 0.132 53.156 53.050 -0.044 0.000 0.804 169 N CB -1.107 37.296 38.487 -0.139 0.000 0.917 169 N HN 0.460 nan 8.380 nan 0.000 0.545 170 I N 0.544 121.150 120.570 0.060 0.000 2.638 170 I HA 0.008 4.078 4.170 -0.167 0.000 0.286 170 I C 0.745 176.864 176.117 0.003 0.000 1.088 170 I CA 0.133 61.470 61.300 0.062 0.000 1.397 170 I CB 1.262 39.325 38.000 0.105 0.000 1.414 170 I HN 0.234 nan 8.210 nan 0.000 0.566 171 Q N 6.388 126.158 119.800 -0.049 0.000 2.314 171 Q HA 0.506 4.745 4.340 -0.167 0.000 0.259 171 Q C -1.295 174.618 176.000 -0.146 0.000 0.951 171 Q CA -0.577 55.169 55.803 -0.095 0.000 0.909 171 Q CB 0.960 29.631 28.738 -0.111 0.000 1.236 171 Q HN 0.530 nan 8.270 nan 0.000 0.444 172 I N 3.678 124.179 120.570 -0.116 0.000 2.312 172 I HA 0.284 4.353 4.170 -0.167 0.000 0.290 172 I C -0.275 175.817 176.117 -0.041 0.000 1.008 172 I CA -0.350 60.880 61.300 -0.116 0.000 1.226 172 I CB 1.498 39.398 38.000 -0.167 0.000 1.371 172 I HN 0.530 nan 8.210 nan 0.000 0.468 173 Q N 5.574 125.330 119.800 -0.073 0.000 2.356 173 Q HA 0.229 4.469 4.340 -0.167 0.000 0.270 173 Q C -0.508 175.503 176.000 0.018 0.000 1.058 173 Q CA -0.787 54.976 55.803 -0.066 0.000 0.802 173 Q CB 2.222 30.849 28.738 -0.184 0.000 1.303 173 Q HN 0.594 nan 8.270 nan 0.000 0.444 174 E N 3.170 123.421 120.200 0.084 0.000 2.694 174 E HA -0.182 4.068 4.350 -0.167 0.000 0.250 174 E C -1.360 175.273 176.600 0.054 0.000 0.963 174 E CA 0.272 56.754 56.400 0.135 0.000 0.949 174 E CB 0.389 30.140 29.700 0.084 0.000 0.911 174 E HN 0.541 nan 8.360 nan 0.000 0.500 175 Y N 4.816 125.109 120.300 -0.012 0.000 2.537 175 Y HA 0.157 4.606 4.550 -0.167 0.000 0.339 175 Y C -0.621 175.296 175.900 0.029 0.000 1.066 175 Y CA -0.482 57.599 58.100 -0.032 0.000 1.357 175 Y CB 0.587 39.038 38.460 -0.017 0.000 1.175 175 Y HN 0.243 nan 8.280 nan 0.000 0.525 176 V N 8.627 128.449 119.914 -0.155 0.000 2.385 176 V HA 0.055 4.074 4.120 -0.167 0.000 0.269 176 V C -0.184 175.957 176.094 0.078 0.000 1.043 176 V CA -0.844 61.481 62.300 0.042 0.000 0.906 176 V CB 0.947 32.836 31.823 0.110 0.000 0.995 176 V HN 0.584 nan 8.190 nan 0.000 0.467 177 L N 6.487 127.850 121.223 0.233 0.000 2.404 177 L HA 0.684 4.923 4.340 -0.167 0.000 0.277 177 L C 0.565 177.543 176.870 0.180 0.000 1.184 177 L CA 0.793 55.798 54.840 0.274 0.000 1.013 177 L CB -0.540 41.668 42.059 0.249 0.000 1.318 177 L HN 0.749 nan 8.230 nan 0.000 0.435 178 G N 2.618 111.521 108.800 0.171 0.000 2.708 178 G HA2 0.545 4.405 3.960 -0.167 0.000 0.289 178 G HA3 0.545 4.405 3.960 -0.167 0.000 0.289 178 G C -1.309 173.693 174.900 0.171 0.000 1.416 178 G CA -0.265 44.928 45.100 0.155 0.000 0.829 178 G HN 0.454 nan 8.290 nan 0.000 0.480 179 V N -0.973 119.047 119.914 0.177 0.000 2.488 179 V HA 0.543 4.562 4.120 -0.167 0.000 0.277 179 V C -2.382 173.819 176.094 0.178 0.000 1.046 179 V CA -2.113 60.292 62.300 0.175 0.000 0.986 179 V CB 0.889 32.800 31.823 0.147 0.000 0.989 179 V HN 0.439 nan 8.190 nan 0.000 0.475 180 P HA 0.293 nan 4.420 nan 0.000 0.264 180 P C -0.672 176.716 177.300 0.147 0.000 1.193 180 P CA 0.229 63.423 63.100 0.156 0.000 0.763 180 P CB 0.825 32.715 31.700 0.316 0.000 0.810 181 V N 5.137 125.036 119.914 -0.026 0.000 2.733 181 V HA 0.309 4.329 4.120 -0.167 0.000 0.306 181 V C -1.175 174.838 176.094 -0.135 0.000 1.084 181 V CA -0.423 61.909 62.300 0.054 0.000 0.905 181 V CB 1.834 33.751 31.823 0.156 0.000 1.010 181 V HN 0.341 nan 8.190 nan 0.000 0.424 182 Y N 4.916 125.264 120.300 0.080 0.000 2.749 182 Y HA 0.461 4.909 4.550 -0.170 0.000 0.343 182 Y C -2.603 173.197 175.900 -0.167 0.000 1.015 182 Y CA -2.807 55.348 58.100 0.092 0.000 1.270 182 Y CB 1.637 40.221 38.460 0.207 0.000 1.097 182 Y HN 0.435 nan 8.280 nan 0.000 0.571 183 P HA 0.139 nan 4.420 nan 0.000 0.276 183 P C -0.915 176.154 177.300 -0.385 0.000 1.235 183 P CA 0.002 62.841 63.100 -0.435 0.000 0.772 183 P CB 0.389 31.804 31.700 -0.474 0.000 0.871 184 H N 1.867 120.733 119.070 -0.340 0.000 2.476 184 H HA 0.431 4.885 4.556 -0.169 0.000 0.328 184 H C -0.435 174.642 175.328 -0.418 0.000 1.073 184 H CA -0.505 55.412 56.048 -0.219 0.000 1.229 184 H CB 0.545 30.282 29.762 -0.042 0.000 1.432 184 H HN 0.404 nan 8.280 nan 0.000 0.477 185 Y N 1.428 121.594 120.300 -0.224 0.000 2.567 185 Y HA 0.416 4.869 4.550 -0.162 0.000 0.333 185 Y C -0.721 175.125 175.900 -0.090 0.000 1.106 185 Y CA -1.281 56.604 58.100 -0.359 0.000 1.157 185 Y CB 1.532 39.337 38.460 -1.091 0.000 1.277 185 Y HN 0.534 nan 8.280 nan 0.000 0.490 186 F N 1.675 121.694 119.950 0.114 0.000 2.585 186 F HA 0.391 4.819 4.527 -0.165 0.000 0.319 186 F C -1.819 174.189 175.800 0.346 0.000 1.165 186 F CA -1.153 56.986 58.000 0.232 0.000 0.949 186 F CB 0.925 40.033 39.000 0.179 0.000 1.218 186 F HN 0.455 nan 8.300 nan 0.000 0.453 187 Y N 5.042 125.332 120.300 -0.018 0.000 2.341 187 Y HA 0.450 4.899 4.550 -0.167 0.000 0.340 187 Y C -0.187 175.685 175.900 -0.047 0.000 0.997 187 Y CA -0.328 57.832 58.100 0.100 0.000 1.149 187 Y CB 1.234 39.813 38.460 0.198 0.000 1.171 187 Y HN 0.526 nan 8.280 nan 0.000 0.494 188 S N 6.013 121.496 115.700 -0.361 0.000 2.439 188 S HA 0.180 4.550 4.470 -0.167 0.000 0.282 188 S C 1.036 175.381 174.600 -0.425 0.000 1.170 188 S CA -0.533 57.599 58.200 -0.114 0.000 1.054 188 S CB 0.599 63.866 63.200 0.112 0.000 0.956 188 S HN 0.972 nan 8.310 nan 0.000 0.490 189 K N 3.713 124.045 120.400 -0.113 0.000 2.167 189 K HA 0.023 4.243 4.320 -0.167 0.000 0.203 189 K C 1.616 178.169 176.600 -0.079 0.000 1.052 189 K CA 0.851 57.086 56.287 -0.088 0.000 0.956 189 K CB -0.036 32.311 32.500 -0.255 0.000 0.735 189 K HN 0.614 nan 8.250 nan 0.000 0.451 190 V N 0.824 120.724 119.914 -0.024 0.000 2.343 190 V HA -0.202 3.817 4.120 -0.167 0.000 0.247 190 V C 2.105 178.195 176.094 -0.007 0.000 1.051 190 V CA 1.719 64.022 62.300 0.005 0.000 1.036 190 V CB -0.348 31.512 31.823 0.061 0.000 0.654 190 V HN 0.216 nan 8.190 nan 0.000 0.451 191 R N -0.682 119.805 120.500 -0.022 0.000 2.254 191 R HA 0.152 4.391 4.340 -0.167 0.000 0.195 191 R C 0.706 176.973 176.300 -0.056 0.000 0.957 191 R CA 0.095 56.180 56.100 -0.026 0.000 1.024 191 R CB -0.127 30.170 30.300 -0.005 0.000 0.952 191 R HN 0.516 nan 8.270 nan 0.000 0.484 192 E N 1.294 121.417 120.200 -0.128 0.000 2.271 192 E HA -0.204 4.046 4.350 -0.167 0.000 0.223 192 E C -0.766 175.787 176.600 -0.079 0.000 1.223 192 E CA 0.768 57.120 56.400 -0.080 0.000 0.704 192 E CB -0.914 28.818 29.700 0.053 0.000 1.194 192 E HN 0.369 nan 8.360 nan 0.000 0.375 193 E N 1.116 121.124 120.200 -0.319 0.000 2.308 193 E HA 0.356 4.605 4.350 -0.167 0.000 0.275 193 E C -1.591 174.967 176.600 -0.071 0.000 0.890 193 E CA -0.820 55.532 56.400 -0.080 0.000 0.754 193 E CB 1.688 31.379 29.700 -0.015 0.000 1.207 193 E HN 0.096 nan 8.360 nan 0.000 0.426 194 L N 2.957 124.329 121.223 0.248 0.000 2.292 194 L HA 0.459 4.698 4.340 -0.167 0.000 0.284 194 L C -0.404 176.622 176.870 0.259 0.000 1.065 194 L CA 0.040 55.110 54.840 0.384 0.000 0.806 194 L CB 1.106 43.440 42.059 0.457 0.000 1.175 194 L HN 0.595 nan 8.230 nan 0.000 0.431 195 E N 3.178 123.549 120.200 0.285 0.000 2.227 195 E HA 0.386 4.635 4.350 -0.167 0.000 0.268 195 E C -1.570 175.119 176.600 0.149 0.000 0.907 195 E CA -1.038 55.483 56.400 0.200 0.000 0.786 195 E CB 2.247 32.084 29.700 0.228 0.000 1.191 195 E HN 0.458 nan 8.360 nan 0.000 0.411 196 L N 3.906 125.131 121.223 0.003 0.000 2.257 196 L HA 0.177 4.416 4.340 -0.167 0.000 0.290 196 L C 0.406 177.184 176.870 -0.152 0.000 1.044 196 L CA 0.108 54.819 54.840 -0.215 0.000 0.810 196 L CB 0.754 42.579 42.059 -0.391 0.000 1.193 196 L HN 0.727 nan 8.230 nan 0.000 0.425 197 M N 1.919 121.439 119.600 -0.133 0.000 2.216 197 M HA 0.194 4.574 4.480 -0.167 0.000 0.264 197 M C 0.578 176.814 176.300 -0.107 0.000 1.080 197 M CA 0.830 56.105 55.300 -0.041 0.000 1.153 197 M CB -1.014 31.611 32.600 0.041 0.000 1.356 197 M HN 0.786 nan 8.290 nan 0.000 0.432 198 S N -1.127 114.447 115.700 -0.209 0.000 2.656 198 S HA 0.686 5.055 4.470 -0.167 0.000 0.265 198 S C -0.920 173.384 174.600 -0.494 0.000 1.110 198 S CA -1.185 56.814 58.200 -0.334 0.000 0.821 198 S CB 1.499 64.344 63.200 -0.591 0.000 1.099 198 S HN 0.177 nan 8.310 nan 0.000 0.471 199 I N 1.339 121.659 120.570 -0.417 0.000 2.802 199 I HA 0.618 4.688 4.170 -0.167 0.000 0.298 199 I C -1.488 174.607 176.117 -0.036 0.000 1.176 199 I CA -0.533 60.497 61.300 -0.450 0.000 1.025 199 I CB 2.225 40.076 38.000 -0.248 0.000 1.243 199 I HN 0.942 nan 8.210 nan 0.000 0.424 200 D N 4.508 124.927 120.400 0.032 0.000 2.610 200 D HA 0.370 4.909 4.640 -0.167 0.000 0.271 200 D C -1.318 175.161 176.300 0.297 0.000 1.174 200 D CA -0.830 53.335 54.000 0.275 0.000 0.949 200 D CB 2.852 43.892 40.800 0.400 0.000 1.430 200 D HN 0.455 nan 8.370 nan 0.000 0.467 201 R N 1.149 121.793 120.500 0.239 0.000 2.360 201 R HA 0.330 4.569 4.340 -0.167 0.000 0.318 201 R C -0.314 176.071 176.300 0.142 0.000 0.950 201 R CA -0.687 55.591 56.100 0.297 0.000 0.837 201 R CB 1.499 31.936 30.300 0.228 0.000 1.165 201 R HN 0.484 nan 8.270 nan 0.000 0.458 202 R N 2.882 123.375 120.500 -0.012 0.000 2.590 202 R HA -0.017 4.222 4.340 -0.167 0.000 0.274 202 R C -1.206 175.195 176.300 0.168 0.000 1.061 202 R CA 0.090 56.137 56.100 -0.089 0.000 1.081 202 R CB 0.450 30.515 30.300 -0.392 0.000 0.984 202 R HN 0.467 nan 8.270 nan 0.000 0.448 203 Y N 3.074 123.369 120.300 -0.008 0.000 2.342 203 Y HA 0.307 4.758 4.550 -0.164 0.000 0.338 203 Y C -0.987 174.925 175.900 0.019 0.000 0.965 203 Y CA -0.897 57.213 58.100 0.018 0.000 1.159 203 Y CB 1.072 39.530 38.460 -0.003 0.000 1.157 203 Y HN 0.633 nan 8.280 nan 0.000 0.486 204 E N 2.569 122.727 120.200 -0.069 0.000 2.293 204 E HA 0.490 4.740 4.350 -0.167 0.000 0.270 204 E C -1.327 175.147 176.600 -0.211 0.000 0.879 204 E CA -0.951 55.391 56.400 -0.098 0.000 0.756 204 E CB 2.211 31.950 29.700 0.065 0.000 1.208 204 E HN 0.425 nan 8.360 nan 0.000 0.428 205 S N 1.007 116.588 115.700 -0.198 0.000 2.503 205 S HA 0.208 4.578 4.470 -0.167 0.000 0.301 205 S C 0.143 174.637 174.600 -0.176 0.000 1.087 205 S CA -0.738 57.340 58.200 -0.204 0.000 1.042 205 S CB 0.577 63.658 63.200 -0.198 0.000 1.043 205 S HN 0.635 nan 8.310 nan 0.000 0.489 206 N N 3.884 122.466 118.700 -0.195 0.000 2.336 206 N HA -0.033 4.607 4.740 -0.167 0.000 0.189 206 N C 1.351 176.744 175.510 -0.195 0.000 1.113 206 N CA 0.305 53.245 53.050 -0.185 0.000 0.858 206 N CB -0.253 38.139 38.487 -0.159 0.000 0.970 206 N HN 0.321 nan 8.380 nan 0.000 0.471 207 V N 0.942 120.711 119.914 -0.242 0.000 2.324 207 V HA -0.224 3.795 4.120 -0.167 0.000 0.250 207 V C 0.861 176.910 176.094 -0.076 0.000 1.060 207 V CA 2.158 64.332 62.300 -0.209 0.000 1.042 207 V CB -0.373 31.259 31.823 -0.318 0.000 0.650 207 V HN 0.232 nan 8.190 nan 0.000 0.450 208 D N -0.496 119.870 120.400 -0.057 0.000 2.349 208 D HA 0.157 4.696 4.640 -0.167 0.000 0.224 208 D C 1.687 177.984 176.300 -0.004 0.000 1.029 208 D CA 1.004 55.017 54.000 0.022 0.000 0.879 208 D CB 0.493 41.359 40.800 0.111 0.000 0.906 208 D HN 0.590 nan 8.370 nan 0.000 0.528 209 A N 0.638 123.410 122.820 -0.079 0.000 2.063 209 A HA 0.074 4.293 4.320 -0.167 0.000 0.211 209 A C 2.117 179.640 177.584 -0.102 0.000 1.177 209 A CA -0.108 51.877 52.037 -0.087 0.000 0.759 209 A CB -0.314 18.608 19.000 -0.130 0.000 0.857 209 A HN 0.301 nan 8.150 nan 0.000 0.468 210 I N -2.629 117.875 120.570 -0.110 0.000 2.546 210 I HA 0.049 4.119 4.170 -0.167 0.000 0.255 210 I C 1.857 177.928 176.117 -0.077 0.000 1.163 210 I CA 1.314 62.538 61.300 -0.128 0.000 1.457 210 I CB -0.540 37.389 38.000 -0.118 0.000 1.092 210 I HN 0.108 nan 8.210 nan 0.000 0.434 211 G N 1.052 109.833 108.800 -0.033 0.000 2.679 211 G HA2 -0.066 3.794 3.960 -0.167 0.000 0.212 211 G HA3 -0.066 3.794 3.960 -0.167 0.000 0.212 211 G C 1.690 176.587 174.900 -0.005 0.000 1.137 211 G CA -0.034 45.064 45.100 -0.004 0.000 0.787 211 G HN 0.408 nan 8.290 nan 0.000 0.534 212 R N -0.737 119.749 120.500 -0.024 0.000 2.280 212 R HA 0.284 4.523 4.340 -0.167 0.000 0.195 212 R C 0.167 176.451 176.300 -0.027 0.000 0.935 212 R CA -0.037 56.053 56.100 -0.017 0.000 1.033 212 R CB 0.286 30.575 30.300 -0.018 0.000 0.964 212 R HN 0.306 nan 8.270 nan 0.000 0.489 213 I N 2.460 122.997 120.570 -0.055 0.000 2.321 213 I HA 0.250 4.319 4.170 -0.167 0.000 0.291 213 I C -2.227 173.891 176.117 0.002 0.000 0.998 213 I CA -2.650 58.625 61.300 -0.042 0.000 1.227 213 I CB 1.463 39.373 38.000 -0.151 0.000 1.368 213 I HN -0.284 nan 8.210 nan 0.000 0.466 214 P HA 0.009 nan 4.420 nan 0.000 0.267 214 P C 0.572 177.898 177.300 0.044 0.000 1.200 214 P CA -0.010 63.112 63.100 0.036 0.000 0.772 214 P CB 0.828 32.554 31.700 0.044 0.000 0.855 215 A N 4.265 127.107 122.820 0.036 0.000 1.903 215 A HA -0.297 3.922 4.320 -0.167 0.000 0.219 215 A C 1.859 179.473 177.584 0.049 0.000 1.191 215 A CA 2.542 54.602 52.037 0.038 0.000 0.638 215 A CB -1.258 17.760 19.000 0.030 0.000 0.823 215 A HN 0.729 nan 8.150 nan 0.000 0.451 216 K N -1.111 119.318 120.400 0.047 0.000 2.280 216 K HA -0.129 4.090 4.320 -0.167 0.000 0.202 216 K C 0.475 177.114 176.600 0.064 0.000 1.047 216 K CA 1.654 57.970 56.287 0.047 0.000 0.942 216 K CB -0.216 32.306 32.500 0.037 0.000 0.739 216 K HN 0.397 nan 8.250 nan 0.000 0.457 217 D N 0.760 121.216 120.400 0.094 0.000 2.360 217 D HA -0.016 4.523 4.640 -0.167 0.000 0.210 217 D C 1.565 178.017 176.300 0.255 0.000 1.047 217 D CA 0.278 54.366 54.000 0.147 0.000 0.854 217 D CB 0.354 41.262 40.800 0.179 0.000 0.936 217 D HN 0.378 nan 8.370 nan 0.000 0.514 218 Q N 0.380 120.294 119.800 0.191 0.000 2.083 218 Q HA 0.006 4.246 4.340 -0.167 0.000 0.198 218 Q C 2.285 178.424 176.000 0.232 0.000 0.969 218 Q CA 0.629 56.561 55.803 0.215 0.000 0.838 218 Q CB 0.133 28.924 28.738 0.089 0.000 0.900 218 Q HN 0.276 nan 8.270 nan 0.000 0.436 219 L N 0.775 122.080 121.223 0.137 0.000 2.191 219 L HA -0.202 4.037 4.340 -0.167 0.000 0.212 219 L C 1.847 178.763 176.870 0.078 0.000 1.103 219 L CA 1.098 55.995 54.840 0.095 0.000 0.769 219 L CB -0.267 41.825 42.059 0.055 0.000 0.908 219 L HN 0.251 nan 8.230 nan 0.000 0.438 220 E N -0.574 119.656 120.200 0.050 0.000 2.265 220 E HA -0.189 4.060 4.350 -0.167 0.000 0.196 220 E C 1.759 178.265 176.600 -0.158 0.000 0.996 220 E CA 1.007 57.355 56.400 -0.087 0.000 0.832 220 E CB -0.084 29.500 29.700 -0.193 0.000 0.756 220 E HN 0.446 nan 8.360 nan 0.000 0.491 221 F N 0.840 120.793 119.950 0.006 0.000 2.664 221 F HA 0.026 4.453 4.527 -0.167 0.000 0.296 221 F C 0.464 176.270 175.800 0.009 0.000 1.125 221 F CA 0.401 58.404 58.000 0.006 0.000 1.444 221 F CB 0.233 39.235 39.000 0.003 0.000 1.114 221 F HN -0.142 nan 8.300 nan 0.000 0.576 222 D N 1.236 121.733 120.400 0.162 0.000 2.803 222 D HA -0.253 4.287 4.640 -0.167 0.000 0.233 222 D C -0.236 176.141 176.300 0.127 0.000 1.182 222 D CA 0.432 54.499 54.000 0.111 0.000 0.726 222 D CB -0.919 39.922 40.800 0.068 0.000 0.987 222 D HN 0.160 nan 8.370 nan 0.000 0.412 223 M N 1.578 121.255 119.600 0.129 0.000 2.220 223 M HA 0.122 4.501 4.480 -0.167 0.000 0.343 223 M C 0.071 176.415 176.300 0.073 0.000 1.470 223 M CA 0.076 55.427 55.300 0.084 0.000 1.161 223 M CB 0.645 33.270 32.600 0.040 0.000 1.737 223 M HN -0.021 nan 8.290 nan 0.000 0.464 224 D N 4.410 124.852 120.400 0.070 0.000 2.313 224 D HA 0.244 4.784 4.640 -0.167 0.000 0.239 224 D C -0.356 175.928 176.300 -0.028 0.000 1.142 224 D CA -0.197 53.835 54.000 0.054 0.000 0.847 224 D CB 1.307 42.167 40.800 0.099 0.000 1.082 224 D HN 0.577 nan 8.370 nan 0.000 0.480 225 I N 2.531 123.068 120.570 -0.056 0.000 2.556 225 I HA 0.039 4.108 4.170 -0.167 0.000 0.284 225 I C 0.050 176.025 176.117 -0.236 0.000 1.114 225 I CA 0.368 61.574 61.300 -0.157 0.000 1.418 225 I CB 0.265 38.182 38.000 -0.137 0.000 1.394 225 I HN 0.300 nan 8.210 nan 0.000 0.552 226 T N 3.233 117.570 114.554 -0.361 0.000 2.907 226 T HA 0.446 4.696 4.350 -0.167 0.000 0.292 226 T C -0.551 173.841 174.700 -0.513 0.000 1.043 226 T CA -0.505 61.413 62.100 -0.303 0.000 1.003 226 T CB 1.334 70.122 68.868 -0.132 0.000 1.084 226 T HN 0.447 nan 8.240 nan 0.000 0.483 227 Y N 0.014 120.267 120.300 -0.078 0.000 2.699 227 Y HA 0.314 4.763 4.550 -0.168 0.000 0.282 227 Y C 0.951 176.791 175.900 -0.100 0.000 1.058 227 Y CA -1.000 57.047 58.100 -0.087 0.000 1.194 227 Y CB 0.006 38.386 38.460 -0.134 0.000 1.193 227 Y HN 0.634 nan 8.280 nan 0.000 0.562 228 T N 1.661 116.211 114.554 -0.007 0.000 2.829 228 T HA 0.102 4.351 4.350 -0.167 0.000 0.293 228 T C 0.502 175.189 174.700 -0.021 0.000 0.970 228 T CA -0.047 62.042 62.100 -0.018 0.000 1.168 228 T CB 0.560 69.406 68.868 -0.037 0.000 0.911 228 T HN -0.023 nan 8.240 nan 0.000 0.535 229 V N 6.005 125.919 119.914 0.001 0.000 2.479 229 V HA 0.044 4.064 4.120 -0.167 0.000 0.281 229 V C 0.993 177.077 176.094 -0.017 0.000 1.031 229 V CA 0.060 62.362 62.300 0.003 0.000 1.038 229 V CB 0.285 32.123 31.823 0.026 0.000 0.981 229 V HN 0.796 nan 8.190 nan 0.000 0.478 230 I N 2.812 123.358 120.570 -0.040 0.000 3.565 230 I HA 0.402 4.472 4.170 -0.167 0.000 0.287 230 I C 1.130 177.261 176.117 0.023 0.000 1.193 230 I CA 1.197 62.469 61.300 -0.048 0.000 1.402 230 I CB -0.113 37.786 38.000 -0.168 0.000 1.284 230 I HN 0.745 nan 8.210 nan 0.000 0.454 231 G N 0.603 109.459 108.800 0.093 0.000 2.664 231 G HA2 0.404 4.263 3.960 -0.167 0.000 0.303 231 G HA3 0.404 4.263 3.960 -0.167 0.000 0.303 231 G C -1.431 173.528 174.900 0.099 0.000 1.243 231 G CA -0.437 44.730 45.100 0.112 0.000 0.826 231 G HN 0.065 nan 8.290 nan 0.000 0.498 232 N N -0.587 118.135 118.700 0.036 0.000 2.308 232 N HA 0.485 5.124 4.740 -0.167 0.000 0.283 232 N C -1.606 173.863 175.510 -0.069 0.000 1.105 232 N CA -0.361 52.680 53.050 -0.015 0.000 0.840 232 N CB 2.736 41.188 38.487 -0.059 0.000 1.633 232 N HN 0.387 nan 8.380 nan 0.000 0.476 233 I N 2.112 122.653 120.570 -0.048 0.000 2.406 233 I HA 0.343 4.413 4.170 -0.167 0.000 0.290 233 I C -2.229 173.897 176.117 0.016 0.000 0.999 233 I CA -2.061 59.193 61.300 -0.076 0.000 1.124 233 I CB 2.413 40.345 38.000 -0.113 0.000 1.289 233 I HN 0.169 nan 8.210 nan 0.000 0.441 234 P HA 0.273 nan 4.420 nan 0.000 0.271 234 P C -0.889 176.512 177.300 0.169 0.000 1.216 234 P CA 0.109 63.316 63.100 0.179 0.000 0.776 234 P CB 1.007 32.786 31.700 0.131 0.000 0.881 235 I N 0.322 121.023 120.570 0.218 0.000 3.095 235 I HA 0.748 4.817 4.170 -0.167 0.000 0.310 235 I C -0.731 175.453 176.117 0.110 0.000 1.196 235 I CA -1.508 59.863 61.300 0.118 0.000 0.985 235 I CB 2.416 40.464 38.000 0.081 0.000 1.250 235 I HN 0.182 nan 8.210 nan 0.000 0.446 236 V N 1.337 121.283 119.914 0.053 0.000 3.046 236 V HA 0.647 4.666 4.120 -0.167 0.000 0.316 236 V C -0.529 175.579 176.094 0.023 0.000 1.104 236 V CA -0.874 61.472 62.300 0.077 0.000 1.006 236 V CB 1.763 33.556 31.823 -0.051 0.000 1.058 236 V HN 0.813 nan 8.190 nan 0.000 0.440 237 L N 1.702 122.949 121.223 0.041 0.000 2.375 237 L HA 0.577 4.817 4.340 -0.167 0.000 0.268 237 L C 0.803 177.620 176.870 -0.089 0.000 1.058 237 L CA -0.845 53.926 54.840 -0.116 0.000 0.803 237 L CB 1.301 43.219 42.059 -0.235 0.000 1.212 237 L HN 0.848 nan 8.230 nan 0.000 0.451 238 R N 1.402 121.809 120.500 -0.155 0.000 2.494 238 R HA -0.134 4.105 4.340 -0.167 0.000 0.291 238 R C 1.067 177.311 176.300 -0.094 0.000 0.953 238 R CA 0.401 56.428 56.100 -0.121 0.000 1.098 238 R CB 0.383 30.589 30.300 -0.156 0.000 0.911 238 R HN 0.711 nan 8.270 nan 0.000 0.407 239 E N 2.181 122.352 120.200 -0.048 0.000 2.110 239 E HA -0.200 4.050 4.350 -0.167 0.000 0.193 239 E C 1.343 177.927 176.600 -0.027 0.000 0.988 239 E CA 1.669 58.058 56.400 -0.019 0.000 0.804 239 E CB 0.072 29.769 29.700 -0.006 0.000 0.745 239 E HN 0.832 nan 8.360 nan 0.000 0.458 240 S N -0.000 115.680 115.700 -0.034 0.000 2.537 240 S HA -0.080 4.290 4.470 -0.167 0.000 0.240 240 S C 1.741 176.326 174.600 -0.025 0.000 0.981 240 S CA 0.551 58.737 58.200 -0.023 0.000 0.948 240 S CB -0.214 62.976 63.200 -0.017 0.000 0.759 240 S HN 0.306 nan 8.310 nan 0.000 0.531 241 L N 0.025 121.209 121.223 -0.065 0.000 2.529 241 L HA 0.290 4.530 4.340 -0.167 0.000 0.223 241 L C 2.028 178.868 176.870 -0.051 0.000 1.113 241 L CA 0.119 54.918 54.840 -0.069 0.000 0.861 241 L CB -0.290 41.622 42.059 -0.244 0.000 1.012 241 L HN 0.307 nan 8.230 nan 0.000 0.461 242 L N -0.982 120.204 121.223 -0.061 0.000 2.093 242 L HA -0.190 4.050 4.340 -0.167 0.000 0.208 242 L C 2.561 179.415 176.870 -0.026 0.000 1.085 242 L CA 0.899 55.693 54.840 -0.076 0.000 0.755 242 L CB -0.306 41.713 42.059 -0.067 0.000 0.904 242 L HN 0.299 nan 8.230 nan 0.000 0.435 243 M N 0.534 120.136 119.600 0.004 0.000 2.080 243 M HA -0.254 4.126 4.480 -0.167 0.000 0.260 243 M C 1.822 178.154 176.300 0.052 0.000 1.068 243 M CA 1.942 57.259 55.300 0.028 0.000 1.109 243 M CB -0.448 32.168 32.600 0.027 0.000 1.342 243 M HN 0.192 nan 8.290 nan 0.000 0.405 244 D N -0.998 119.439 120.400 0.063 0.000 2.104 244 D HA -0.144 4.396 4.640 -0.167 0.000 0.194 244 D C 1.828 178.204 176.300 0.126 0.000 0.994 244 D CA 1.525 55.582 54.000 0.094 0.000 0.830 244 D CB -0.121 40.751 40.800 0.119 0.000 0.959 244 D HN 0.232 nan 8.370 nan 0.000 0.452 245 V N 0.397 120.374 119.914 0.105 0.000 2.407 245 V HA -0.187 3.833 4.120 -0.167 0.000 0.248 245 V C 2.526 178.758 176.094 0.230 0.000 1.055 245 V CA 1.349 63.721 62.300 0.119 0.000 1.049 245 V CB -0.339 31.436 31.823 -0.079 0.000 0.662 245 V HN 0.321 nan 8.190 nan 0.000 0.455 246 I N -0.495 120.166 120.570 0.151 0.000 2.353 246 I HA -0.173 3.897 4.170 -0.167 0.000 0.248 246 I C 2.446 178.670 176.117 0.178 0.000 1.119 246 I CA 1.285 62.708 61.300 0.205 0.000 1.417 246 I CB -0.316 37.746 38.000 0.103 0.000 1.078 246 I HN 0.344 nan 8.210 nan 0.000 0.421 247 E N 1.086 121.359 120.200 0.121 0.000 2.106 247 E HA -0.191 4.059 4.350 -0.167 0.000 0.192 247 E C 2.353 178.998 176.600 0.074 0.000 0.984 247 E CA 1.162 57.614 56.400 0.087 0.000 0.806 247 E CB -0.149 29.590 29.700 0.064 0.000 0.750 247 E HN 0.495 nan 8.360 nan 0.000 0.458 248 A N 1.217 124.098 122.820 0.102 0.000 1.883 248 A HA -0.159 4.060 4.320 -0.167 0.000 0.217 248 A C 2.461 180.044 177.584 -0.001 0.000 1.186 248 A CA 1.872 53.951 52.037 0.070 0.000 0.624 248 A CB -1.317 17.784 19.000 0.169 0.000 0.822 248 A HN 0.381 nan 8.150 nan 0.000 0.444 249 G N -0.624 108.173 108.800 -0.005 0.000 2.442 249 G HA2 -0.204 3.655 3.960 -0.167 0.000 0.219 249 G HA3 -0.204 3.655 3.960 -0.167 0.000 0.219 249 G C 1.399 176.297 174.900 -0.003 0.000 1.141 249 G CA 0.992 45.996 45.100 -0.160 0.000 0.763 249 G HN 0.544 nan 8.290 nan 0.000 0.554 250 E N 0.648 120.876 120.200 0.045 0.000 2.077 250 E HA -0.082 4.168 4.350 -0.167 0.000 0.193 250 E C 2.728 179.304 176.600 -0.040 0.000 0.989 250 E CA 0.609 57.026 56.400 0.029 0.000 0.800 250 E CB -0.223 29.514 29.700 0.062 0.000 0.746 250 E HN 0.435 nan 8.360 nan 0.000 0.452 251 R N 0.465 120.942 120.500 -0.038 0.000 2.092 251 R HA -0.034 4.205 4.340 -0.167 0.000 0.231 251 R C 2.512 178.765 176.300 -0.079 0.000 1.119 251 R CA 0.738 56.807 56.100 -0.052 0.000 0.970 251 R CB -0.341 29.936 30.300 -0.039 0.000 0.864 251 R HN 0.003 nan 8.270 nan 0.000 0.440 252 V N 0.705 120.537 119.914 -0.136 0.000 2.343 252 V HA -0.204 3.816 4.120 -0.167 0.000 0.247 252 V C 2.314 178.327 176.094 -0.136 0.000 1.051 252 V CA 1.527 63.707 62.300 -0.199 0.000 1.036 252 V CB -0.187 31.380 31.823 -0.425 0.000 0.654 252 V HN 0.117 nan 8.190 nan 0.000 0.451 253 V N -0.254 119.505 119.914 -0.259 0.000 2.358 253 V HA -0.220 3.799 4.120 -0.167 0.000 0.246 253 V C 2.443 178.392 176.094 -0.241 0.000 1.047 253 V CA 2.146 64.252 62.300 -0.323 0.000 1.035 253 V CB -0.560 30.997 31.823 -0.442 0.000 0.658 253 V HN 0.494 nan 8.190 nan 0.000 0.452 254 K N 1.071 121.368 120.400 -0.170 0.000 2.026 254 K HA -0.072 4.147 4.320 -0.167 0.000 0.208 254 K C 2.089 178.611 176.600 -0.129 0.000 1.048 254 K CA 1.735 57.942 56.287 -0.133 0.000 0.929 254 K CB -0.760 31.689 32.500 -0.086 0.000 0.713 254 K HN 0.366 nan 8.250 nan 0.000 0.439 255 A N 0.524 123.292 122.820 -0.088 0.000 1.908 255 A HA -0.099 4.120 4.320 -0.167 0.000 0.218 255 A C 2.353 179.755 177.584 -0.303 0.000 1.181 255 A CA 2.141 54.116 52.037 -0.105 0.000 0.627 255 A CB -1.073 17.965 19.000 0.064 0.000 0.818 255 A HN 0.426 nan 8.150 nan 0.000 0.445 256 A N -0.467 122.171 122.820 -0.304 0.000 2.015 256 A HA -0.120 4.099 4.320 -0.167 0.000 0.219 256 A C 1.873 179.190 177.584 -0.445 0.000 1.163 256 A CA 1.559 53.232 52.037 -0.606 0.000 0.646 256 A CB -0.423 18.311 19.000 -0.444 0.000 0.806 256 A HN 0.653 nan 8.150 nan 0.000 0.448 257 E N -0.016 120.015 120.200 -0.282 0.000 2.107 257 E HA -0.182 4.067 4.350 -0.167 0.000 0.191 257 E C 1.993 178.478 176.600 -0.193 0.000 0.982 257 E CA 1.259 57.541 56.400 -0.196 0.000 0.809 257 E CB -0.102 29.512 29.700 -0.144 0.000 0.756 257 E HN 0.912 nan 8.360 nan 0.000 0.459 258 E N 0.481 120.554 120.200 -0.212 0.000 2.230 258 E HA -0.085 4.164 4.350 -0.167 0.000 0.192 258 E C 2.009 178.469 176.600 -0.232 0.000 0.987 258 E CA 0.565 56.856 56.400 -0.181 0.000 0.841 258 E CB 0.001 29.617 29.700 -0.139 0.000 0.783 258 E HN 0.265 nan 8.360 nan 0.000 0.481 259 L N 0.311 121.300 121.223 -0.391 0.000 2.221 259 L HA 0.190 4.430 4.340 -0.167 0.000 0.202 259 L C 2.347 178.925 176.870 -0.486 0.000 1.074 259 L CA 0.791 55.319 54.840 -0.520 0.000 0.795 259 L CB 0.022 41.474 42.059 -1.011 0.000 0.960 259 L HN 0.220 nan 8.230 nan 0.000 0.458 260 M N -2.538 116.734 119.600 -0.546 0.000 2.821 260 M HA 0.462 4.842 4.480 -0.167 0.000 0.432 260 M C 0.642 176.785 176.300 -0.261 0.000 1.291 260 M CA 0.364 55.406 55.300 -0.430 0.000 0.838 260 M CB 1.123 33.270 32.600 -0.755 0.000 1.505 260 M HN 0.070 nan 8.290 nan 0.000 0.523 261 G N 0.602 109.290 108.800 -0.188 0.000 2.143 261 G HA2 0.089 3.948 3.960 -0.167 0.000 0.248 261 G HA3 0.089 3.948 3.960 -0.167 0.000 0.248 261 G C 0.498 175.406 174.900 0.012 0.000 0.991 261 G CA 0.204 45.263 45.100 -0.067 0.000 0.689 261 G HN 1.747 nan 8.290 nan 0.000 0.522 262 G N -2.001 106.739 108.800 -0.100 0.000 2.570 262 G HA2 0.386 4.245 3.960 -0.167 0.000 0.686 262 G HA3 0.386 4.245 3.960 -0.167 0.000 0.686 262 G C -0.937 173.891 174.900 -0.120 0.000 1.257 262 G CA -0.117 44.974 45.100 -0.016 0.000 0.846 262 G HN 1.782 nan 8.290 nan 0.000 0.627 263 L N 0.756 121.914 121.223 -0.108 0.000 2.406 263 L HA 0.960 5.200 4.340 -0.167 0.000 0.272 263 L C -0.489 176.386 176.870 0.009 0.000 0.980 263 L CA -0.709 54.006 54.840 -0.207 0.000 0.831 263 L CB 1.166 43.058 42.059 -0.279 0.000 1.253 263 L HN 1.242 nan 8.230 nan 0.000 0.406 264 W N 4.321 125.567 121.300 -0.090 0.000 3.032 264 W HA 0.941 5.500 4.660 -0.169 0.000 0.341 264 W C 0.190 176.593 176.519 -0.194 0.000 1.202 264 W CA -0.405 56.930 57.345 -0.016 0.000 1.132 264 W CB 0.376 29.852 29.460 0.026 0.000 1.465 264 W HN 1.018 nan 8.180 nan 0.000 0.576 265 G N 0.689 109.378 108.800 -0.186 0.000 2.584 265 G HA2 -0.093 3.766 3.960 -0.167 0.000 0.229 265 G HA3 -0.093 3.766 3.960 -0.167 0.000 0.229 265 G C -2.746 171.992 174.900 -0.269 0.000 1.320 265 G CA -0.572 44.267 45.100 -0.436 0.000 0.891 265 G HN 0.679 nan 8.290 nan 0.000 0.573 266 P HA 0.583 nan 4.420 nan 0.000 0.275 266 P C -0.596 176.924 177.300 0.366 0.000 1.227 266 P CA 0.261 63.558 63.100 0.328 0.000 0.781 266 P CB 0.607 32.530 31.700 0.371 0.000 0.906 267 F N 0.367 120.451 119.950 0.224 0.000 2.711 267 F HA 0.683 5.112 4.527 -0.163 0.000 0.313 267 F C -1.879 174.130 175.800 0.347 0.000 1.141 267 F CA -1.146 56.971 58.000 0.196 0.000 0.941 267 F CB 0.811 39.852 39.000 0.069 0.000 1.349 267 F HN 0.515 nan 8.300 nan 0.000 0.464 268 C N 2.959 122.520 119.300 0.436 0.000 2.608 268 C HA 0.762 5.121 4.460 -0.167 0.000 0.325 268 C C -1.182 174.053 174.990 0.410 0.000 1.147 268 C CA -0.746 58.531 59.018 0.431 0.000 1.359 268 C CB 0.880 28.870 27.740 0.416 0.000 1.912 268 C HN 0.916 nan 8.230 nan 0.000 0.466 269 L N 5.470 126.962 121.223 0.447 0.000 2.264 269 L HA 0.481 4.720 4.340 -0.167 0.000 0.289 269 L C 0.096 177.090 176.870 0.206 0.000 1.044 269 L CA 0.116 55.111 54.840 0.259 0.000 0.807 269 L CB 0.996 43.226 42.059 0.285 0.000 1.192 269 L HN 0.665 nan 8.230 nan 0.000 0.425 270 E N 2.980 123.202 120.200 0.036 0.000 2.134 270 E HA 0.640 4.889 4.350 -0.167 0.000 0.278 270 E C 0.045 176.393 176.600 -0.421 0.000 0.959 270 E CA -0.389 55.953 56.400 -0.097 0.000 0.783 270 E CB 2.139 31.948 29.700 0.182 0.000 1.095 270 E HN 0.789 nan 8.360 nan 0.000 0.399 271 G N 1.160 109.594 108.800 -0.609 0.000 2.578 271 G HA2 0.509 4.369 3.960 -0.167 0.000 0.302 271 G HA3 0.509 4.369 3.960 -0.167 0.000 0.302 271 G C -1.111 173.449 174.900 -0.566 0.000 1.243 271 G CA -0.212 44.285 45.100 -1.005 0.000 0.843 271 G HN 0.458 nan 8.290 nan 0.000 0.486 272 V N -2.896 116.715 119.914 -0.504 0.000 3.078 272 V HA 0.877 4.896 4.120 -0.167 0.000 0.311 272 V C -1.377 174.695 176.094 -0.037 0.000 1.138 272 V CA -1.244 60.987 62.300 -0.115 0.000 1.007 272 V CB 1.940 33.750 31.823 -0.022 0.000 1.045 272 V HN 0.627 nan 8.190 nan 0.000 0.432 273 F N 2.047 122.033 119.950 0.059 0.000 2.411 273 F HA 0.671 5.100 4.527 -0.164 0.000 0.352 273 F C 1.065 176.895 175.800 0.050 0.000 1.123 273 F CA -0.043 57.995 58.000 0.064 0.000 1.044 273 F CB 2.109 41.116 39.000 0.012 0.000 1.135 273 F HN 0.905 nan 8.300 nan 0.000 0.461 274 T N 1.117 115.777 114.554 0.176 0.000 2.847 274 T HA 0.291 4.540 4.350 -0.167 0.000 0.279 274 T C -1.917 172.873 174.700 0.150 0.000 0.984 274 T CA -1.843 60.337 62.100 0.134 0.000 0.988 274 T CB 1.358 70.270 68.868 0.074 0.000 1.040 274 T HN 0.260 nan 8.240 nan 0.000 0.528 275 P HA -0.077 nan 4.420 nan 0.000 0.219 275 P C 0.863 178.214 177.300 0.084 0.000 1.146 275 P CA 1.039 64.194 63.100 0.091 0.000 0.808 275 P CB -0.146 31.598 31.700 0.073 0.000 0.779 276 D N -0.860 119.590 120.400 0.083 0.000 2.336 276 D HA -0.033 4.506 4.640 -0.167 0.000 0.229 276 D C 0.819 177.177 176.300 0.098 0.000 1.061 276 D CA -0.134 53.910 54.000 0.073 0.000 0.875 276 D CB -0.881 39.952 40.800 0.054 0.000 0.904 276 D HN 0.123 nan 8.370 nan 0.000 0.525 277 L N -1.210 120.104 121.223 0.153 0.000 4.560 277 L HA -0.214 4.026 4.340 -0.167 0.000 0.415 277 L C -0.294 176.753 176.870 0.294 0.000 1.123 277 L CA 0.552 55.541 54.840 0.249 0.000 0.991 277 L CB -1.789 40.362 42.059 0.154 0.000 2.127 277 L HN 0.151 nan 8.230 nan 0.000 0.765 278 E N 0.318 120.604 120.200 0.144 0.000 2.331 278 E HA 0.275 4.525 4.350 -0.167 0.000 0.272 278 E C -0.319 176.141 176.600 -0.233 0.000 1.036 278 E CA -0.658 55.746 56.400 0.006 0.000 0.864 278 E CB 1.021 30.708 29.700 -0.021 0.000 1.035 278 E HN 0.094 nan 8.360 nan 0.000 0.408 279 F N 4.180 123.763 119.950 -0.612 0.000 2.350 279 F HA 0.218 4.648 4.527 -0.163 0.000 0.365 279 F C -0.841 174.628 175.800 -0.552 0.000 1.122 279 F CA -1.063 56.349 58.000 -0.980 0.000 1.139 279 F CB 0.344 38.787 39.000 -0.928 0.000 1.220 279 F HN 0.063 nan 8.300 nan 0.000 0.499 280 V N 7.116 126.661 119.914 -0.614 0.000 2.370 280 V HA 0.386 4.406 4.120 -0.167 0.000 0.279 280 V C -0.260 175.242 176.094 -0.987 0.000 1.029 280 V CA -0.768 61.162 62.300 -0.617 0.000 0.870 280 V CB 1.303 32.923 31.823 -0.338 0.000 0.984 280 V HN 0.447 nan 8.190 nan 0.000 0.451 281 V N 5.571 124.946 119.914 -0.898 0.000 2.435 281 V HA 0.389 4.409 4.120 -0.167 0.000 0.290 281 V C 0.347 176.131 176.094 -0.517 0.000 1.030 281 V CA -0.139 61.610 62.300 -0.918 0.000 0.881 281 V CB 1.445 32.775 31.823 -0.822 0.000 0.983 281 V HN 0.803 nan 8.190 nan 0.000 0.445 282 F N 1.811 121.596 119.950 -0.275 0.000 2.387 282 F HA 0.210 4.637 4.527 -0.166 0.000 0.294 282 F C 1.099 176.816 175.800 -0.138 0.000 1.093 282 F CA -0.009 57.880 58.000 -0.184 0.000 1.420 282 F CB 0.587 39.502 39.000 -0.142 0.000 1.086 282 F HN 0.628 nan 8.300 nan 0.000 0.531 283 E N 0.188 120.395 120.200 0.012 0.000 2.388 283 E HA 0.304 4.553 4.350 -0.167 0.000 0.280 283 E C -1.433 175.118 176.600 -0.081 0.000 1.019 283 E CA -0.950 55.437 56.400 -0.023 0.000 0.806 283 E CB 1.800 31.536 29.700 0.060 0.000 1.246 283 E HN 0.120 nan 8.360 nan 0.000 0.443 284 I N 1.716 122.184 120.570 -0.170 0.000 2.352 284 I HA 0.275 4.344 4.170 -0.167 0.000 0.290 284 I C -0.673 175.420 176.117 -0.040 0.000 1.036 284 I CA -0.151 61.032 61.300 -0.195 0.000 1.336 284 I CB 1.118 38.749 38.000 -0.615 0.000 1.407 284 I HN 0.537 nan 8.210 nan 0.000 0.497 285 S N 6.256 122.012 115.700 0.094 0.000 2.404 285 S HA 0.558 4.928 4.470 -0.167 0.000 0.309 285 S C 0.385 175.100 174.600 0.192 0.000 1.076 285 S CA -0.582 57.707 58.200 0.148 0.000 1.095 285 S CB 0.681 63.997 63.200 0.192 0.000 0.972 285 S HN 0.783 nan 8.310 nan 0.000 0.484 286 A N 6.255 129.172 122.820 0.161 0.000 3.202 286 A HA 0.532 4.751 4.320 -0.167 0.000 0.258 286 A C 0.484 178.169 177.584 0.169 0.000 1.572 286 A CA -0.624 51.520 52.037 0.178 0.000 1.241 286 A CB -0.599 18.503 19.000 0.170 0.000 1.127 286 A HN 0.918 nan 8.150 nan 0.000 0.648 287 R N -0.959 119.662 120.500 0.202 0.000 2.756 287 R HA 0.531 4.770 4.340 -0.167 0.000 0.273 287 R C -0.860 175.560 176.300 0.199 0.000 1.030 287 R CA -0.973 55.227 56.100 0.166 0.000 0.887 287 R CB 0.602 30.972 30.300 0.117 0.000 1.274 287 R HN 0.154 nan 8.270 nan 0.000 0.461 288 I N 2.579 123.259 120.570 0.183 0.000 2.618 288 I HA 0.164 4.234 4.170 -0.167 0.000 0.284 288 I C -0.040 176.216 176.117 0.232 0.000 1.146 288 I CA -0.455 60.956 61.300 0.184 0.000 1.425 288 I CB 0.853 38.949 38.000 0.161 0.000 1.383 288 I HN 0.499 nan 8.210 nan 0.000 0.562 289 V N 5.035 125.042 119.914 0.155 0.000 2.975 289 V HA 0.644 4.663 4.120 -0.167 0.000 0.318 289 V C 1.034 177.117 176.094 -0.018 0.000 1.077 289 V CA 0.018 62.425 62.300 0.180 0.000 1.000 289 V CB 1.180 33.085 31.823 0.136 0.000 1.066 289 V HN 0.876 nan 8.190 nan 0.000 0.452 290 A N 2.021 124.780 122.820 -0.101 0.000 1.972 290 A HA 0.054 4.273 4.320 -0.167 0.000 0.219 290 A C 2.104 179.560 177.584 -0.213 0.000 1.169 290 A CA 1.997 53.844 52.037 -0.318 0.000 0.635 290 A CB -1.359 17.460 19.000 -0.301 0.000 0.810 290 A HN 1.602 nan 8.150 nan 0.000 0.446 291 G N -0.196 108.504 108.800 -0.167 0.000 2.462 291 G HA2 -0.244 3.615 3.960 -0.167 0.000 0.220 291 G HA3 -0.244 3.615 3.960 -0.167 0.000 0.220 291 G C 1.629 176.479 174.900 -0.083 0.000 1.121 291 G CA 1.904 46.961 45.100 -0.072 0.000 0.758 291 G HN 0.722 nan 8.290 nan 0.000 0.559 292 T N -0.888 113.485 114.554 -0.302 0.000 3.007 292 T HA -0.084 4.166 4.350 -0.167 0.000 0.270 292 T C 2.014 176.714 174.700 0.000 0.000 1.107 292 T CA 1.107 63.179 62.100 -0.046 0.000 1.118 292 T CB -0.267 68.534 68.868 -0.112 0.000 0.889 292 T HN 0.172 nan 8.240 nan 0.000 0.506 293 N N 1.493 120.115 118.700 -0.129 0.000 2.364 293 N HA 0.061 4.700 4.740 -0.167 0.000 0.183 293 N C 1.624 176.997 175.510 -0.228 0.000 1.022 293 N CA 0.790 53.742 53.050 -0.163 0.000 0.883 293 N CB -0.384 37.986 38.487 -0.194 0.000 0.965 293 N HN 0.534 nan 8.380 nan 0.000 0.438 294 I N -0.552 119.777 120.570 -0.402 0.000 2.493 294 I HA -0.169 3.900 4.170 -0.167 0.000 0.254 294 I C 0.275 176.028 176.117 -0.607 0.000 1.160 294 I CA 0.898 61.795 61.300 -0.672 0.000 1.445 294 I CB -0.161 37.102 38.000 -1.229 0.000 1.086 294 I HN -0.069 nan 8.210 nan 0.000 0.433 295 F N -0.399 119.559 119.950 0.015 0.000 2.925 295 F HA 0.227 4.648 4.527 -0.175 0.000 0.302 295 F C 1.475 177.283 175.800 0.012 0.000 1.189 295 F CA -0.248 57.776 58.000 0.040 0.000 1.346 295 F CB -0.758 38.284 39.000 0.071 0.000 0.954 295 F HN -0.248 nan 8.300 nan 0.000 0.506 296 V N 0.121 120.080 119.914 0.076 0.000 2.332 296 V HA -0.316 3.704 4.120 -0.167 0.000 0.248 296 V C 1.764 177.905 176.094 0.080 0.000 1.055 296 V CA 1.894 64.219 62.300 0.042 0.000 1.038 296 V CB -0.460 31.362 31.823 -0.001 0.000 0.651 296 V HN 0.444 nan 8.190 nan 0.000 0.450 297 N N 0.151 118.936 118.700 0.142 0.000 2.597 297 N HA 0.361 5.001 4.740 -0.167 0.000 0.269 297 N C 0.410 176.156 175.510 0.392 0.000 1.204 297 N CA 0.792 53.979 53.050 0.229 0.000 0.947 297 N CB -0.184 38.435 38.487 0.220 0.000 1.258 297 N HN 0.572 nan 8.380 nan 0.000 0.508 298 G N -0.348 108.577 108.800 0.209 0.000 2.796 298 G HA2 -0.160 3.700 3.960 -0.167 0.000 0.226 298 G HA3 -0.160 3.700 3.960 -0.167 0.000 0.226 298 G C -0.503 174.603 174.900 0.345 0.000 1.381 298 G CA -0.168 44.990 45.100 0.097 0.000 0.867 298 G HN 0.910 nan 8.290 nan 0.000 0.552 299 S N -1.137 114.695 115.700 0.220 0.000 2.661 299 S HA 0.817 5.186 4.470 -0.167 0.000 0.285 299 S C -1.949 172.738 174.600 0.144 0.000 1.138 299 S CA -0.379 57.880 58.200 0.099 0.000 0.855 299 S CB 2.365 65.304 63.200 -0.434 0.000 1.136 299 S HN 0.468 nan 8.310 nan 0.000 0.484 300 P HA -0.021 nan 4.420 nan 0.000 0.221 300 P C 0.335 177.436 177.300 -0.331 0.000 1.145 300 P CA 1.238 64.212 63.100 -0.209 0.000 0.795 300 P CB -0.191 31.249 31.700 -0.435 0.000 0.775 301 Y N -0.931 119.345 120.300 -0.041 0.000 2.301 301 Y HA -0.066 4.404 4.550 -0.133 0.000 0.295 301 Y C 2.641 178.540 175.900 -0.002 0.000 1.119 301 Y CA 1.563 59.633 58.100 -0.050 0.000 1.162 301 Y CB -1.654 36.730 38.460 -0.127 0.000 1.046 301 Y HN 0.013 nan 8.280 nan 0.000 0.538 302 T N -3.357 111.275 114.554 0.130 0.000 2.857 302 T HA -0.225 4.025 4.350 -0.167 0.000 0.266 302 T C 1.485 176.244 174.700 0.098 0.000 1.048 302 T CA 1.045 63.226 62.100 0.135 0.000 1.139 302 T CB -0.820 68.045 68.868 -0.005 0.000 0.874 302 T HN 0.421 nan 8.240 nan 0.000 0.455 303 W N 1.047 122.399 121.300 0.086 0.000 2.721 303 W HA 0.355 4.994 4.660 -0.035 0.000 0.245 303 W C 1.789 178.316 176.519 0.013 0.000 1.276 303 W CA -0.323 57.053 57.345 0.052 0.000 1.342 303 W CB -0.296 29.170 29.460 0.009 0.000 1.135 303 W HN 0.243 nan 8.180 nan 0.000 0.654 304 L N 0.375 121.702 121.223 0.174 0.000 2.418 304 L HA 0.004 4.244 4.340 -0.167 0.000 0.218 304 L C 2.278 179.159 176.870 0.018 0.000 1.125 304 L CA 1.062 55.951 54.840 0.082 0.000 0.835 304 L CB -0.221 41.869 42.059 0.051 0.000 0.953 304 L HN 0.078 nan 8.230 nan 0.000 0.454 305 R N -2.983 117.489 120.500 -0.048 0.000 2.541 305 R HA 0.163 4.403 4.340 -0.167 0.000 0.332 305 R C -0.560 175.484 176.300 -0.428 0.000 0.951 305 R CA -0.354 55.604 56.100 -0.237 0.000 1.136 305 R CB 0.294 30.395 30.300 -0.332 0.000 1.449 305 R HN -0.014 nan 8.270 nan 0.000 0.531 306 Y N 1.177 121.433 120.300 -0.072 0.000 2.570 306 Y HA 0.246 4.689 4.550 -0.179 0.000 0.345 306 Y C 0.240 176.080 175.900 -0.101 0.000 1.014 306 Y CA -1.365 56.654 58.100 -0.136 0.000 1.063 306 Y CB 1.647 39.945 38.460 -0.271 0.000 1.272 306 Y HN 0.031 nan 8.280 nan 0.000 0.477 307 D N -0.256 120.208 120.400 0.107 0.000 2.340 307 D HA 0.078 4.617 4.640 -0.167 0.000 0.217 307 D C -0.047 176.301 176.300 0.081 0.000 1.081 307 D CA -0.027 54.056 54.000 0.139 0.000 0.842 307 D CB 0.196 41.065 40.800 0.116 0.000 0.934 307 D HN 0.619 nan 8.370 nan 0.000 0.511 308 R N -0.973 119.385 120.500 -0.236 0.000 2.764 308 R HA 0.549 4.788 4.340 -0.167 0.000 0.270 308 R C -3.238 172.552 176.300 -0.850 0.000 1.014 308 R CA -1.805 54.096 56.100 -0.332 0.000 0.904 308 R CB 0.466 30.678 30.300 -0.147 0.000 1.236 308 R HN -0.266 nan 8.270 nan 0.000 0.466 309 P HA 0.089 nan 4.420 nan 0.000 0.271 309 P C -0.579 176.467 177.300 -0.424 0.000 1.226 309 P CA -0.283 62.529 63.100 -0.481 0.000 0.765 309 P CB 1.016 32.730 31.700 0.024 0.000 0.835 310 V N 3.313 122.933 119.914 -0.490 0.000 2.385 310 V HA 0.158 4.178 4.120 -0.167 0.000 0.277 310 V C 0.855 176.790 176.094 -0.265 0.000 1.012 310 V CA -0.519 61.510 62.300 -0.453 0.000 0.832 310 V CB 0.989 32.323 31.823 -0.815 0.000 1.028 310 V HN 0.684 nan 8.190 nan 0.000 0.436 311 S N 2.834 118.440 115.700 -0.158 0.000 2.634 311 S HA 0.197 4.566 4.470 -0.167 0.000 0.261 311 S C 1.283 175.820 174.600 -0.105 0.000 1.271 311 S CA 0.304 58.469 58.200 -0.058 0.000 0.985 311 S CB 1.192 64.380 63.200 -0.019 0.000 0.968 311 S HN 0.557 nan 8.310 nan 0.000 0.568 312 T N 1.173 115.706 114.554 -0.034 0.000 2.821 312 T HA 0.036 4.285 4.350 -0.167 0.000 0.267 312 T C 2.040 176.701 174.700 -0.066 0.000 1.046 312 T CA 1.581 63.662 62.100 -0.032 0.000 1.139 312 T CB -1.178 67.731 68.868 0.068 0.000 0.871 312 T HN 0.838 nan 8.240 nan 0.000 0.454 313 G N 1.259 110.025 108.800 -0.056 0.000 2.476 313 G HA2 -0.281 3.578 3.960 -0.167 0.000 0.218 313 G HA3 -0.281 3.578 3.960 -0.167 0.000 0.218 313 G C 1.586 176.404 174.900 -0.136 0.000 1.164 313 G CA 0.849 45.901 45.100 -0.080 0.000 0.768 313 G HN 0.402 nan 8.290 nan 0.000 0.560 314 R N -0.129 120.282 120.500 -0.148 0.000 2.092 314 R HA -0.027 4.213 4.340 -0.167 0.000 0.231 314 R C 2.641 178.789 176.300 -0.252 0.000 1.119 314 R CA 1.189 57.184 56.100 -0.175 0.000 0.970 314 R CB -0.166 30.026 30.300 -0.180 0.000 0.864 314 R HN 0.214 nan 8.270 nan 0.000 0.440 315 R N 0.942 121.234 120.500 -0.346 0.000 2.105 315 R HA -0.062 4.177 4.340 -0.167 0.000 0.239 315 R C 1.948 177.897 176.300 -0.586 0.000 1.135 315 R CA 1.544 57.307 56.100 -0.561 0.000 0.967 315 R CB -0.563 29.275 30.300 -0.770 0.000 0.861 315 R HN 0.311 nan 8.270 nan 0.000 0.442 316 I N -0.123 120.233 120.570 -0.357 0.000 2.179 316 I HA -0.253 3.817 4.170 -0.167 0.000 0.242 316 I C 2.297 178.207 176.117 -0.346 0.000 1.088 316 I CA 1.497 62.659 61.300 -0.230 0.000 1.357 316 I CB -0.448 37.413 38.000 -0.231 0.000 1.051 316 I HN 0.251 nan 8.210 nan 0.000 0.409 317 A N 0.435 123.074 122.820 -0.303 0.000 1.933 317 A HA -0.222 3.997 4.320 -0.167 0.000 0.218 317 A C 2.354 179.933 177.584 -0.009 0.000 1.175 317 A CA 1.612 53.492 52.037 -0.262 0.000 0.628 317 A CB -0.609 18.295 19.000 -0.159 0.000 0.814 317 A HN 0.333 nan 8.150 nan 0.000 0.444 318 M N -1.190 118.375 119.600 -0.058 0.000 2.065 318 M HA -0.222 4.157 4.480 -0.167 0.000 0.259 318 M C 2.210 178.533 176.300 0.039 0.000 1.069 318 M CA 2.213 57.501 55.300 -0.019 0.000 1.110 318 M CB -0.353 32.175 32.600 -0.121 0.000 1.328 318 M HN 0.568 nan 8.290 nan 0.000 0.405 319 E N 0.954 121.178 120.200 0.040 0.000 2.058 319 E HA -0.171 4.079 4.350 -0.167 0.000 0.194 319 E C 1.621 178.328 176.600 0.177 0.000 0.997 319 E CA 1.594 58.111 56.400 0.194 0.000 0.801 319 E CB -0.296 29.698 29.700 0.491 0.000 0.746 319 E HN 0.503 nan 8.360 nan 0.000 0.450 320 I N 0.243 120.857 120.570 0.075 0.000 2.179 320 I HA -0.282 3.787 4.170 -0.167 0.000 0.242 320 I C 2.811 179.077 176.117 0.248 0.000 1.088 320 I CA 1.514 62.879 61.300 0.108 0.000 1.357 320 I CB -0.401 37.519 38.000 -0.135 0.000 1.051 320 I HN 0.150 nan 8.210 nan 0.000 0.409 321 R N 1.350 122.052 120.500 0.337 0.000 2.080 321 R HA -0.215 4.024 4.340 -0.167 0.000 0.236 321 R C 2.130 178.502 176.300 0.120 0.000 1.137 321 R CA 1.959 58.208 56.100 0.248 0.000 0.943 321 R CB -0.214 30.191 30.300 0.175 0.000 0.846 321 R HN 0.391 nan 8.270 nan 0.000 0.431 322 E N -0.161 120.102 120.200 0.105 0.000 2.153 322 E HA -0.176 4.074 4.350 -0.167 0.000 0.194 322 E C 1.934 178.580 176.600 0.077 0.000 0.988 322 E CA 0.980 57.425 56.400 0.075 0.000 0.811 322 E CB -0.078 29.665 29.700 0.072 0.000 0.746 322 E HN 0.508 nan 8.360 nan 0.000 0.466 323 A N 1.375 124.259 122.820 0.105 0.000 1.877 323 A HA -0.176 4.043 4.320 -0.167 0.000 0.216 323 A C 2.181 179.812 177.584 0.079 0.000 1.186 323 A CA 1.079 53.172 52.037 0.093 0.000 0.620 323 A CB -0.582 18.495 19.000 0.128 0.000 0.822 323 A HN 0.126 nan 8.150 nan 0.000 0.443 324 I N -0.342 120.285 120.570 0.096 0.000 2.208 324 I HA -0.279 3.790 4.170 -0.167 0.000 0.245 324 I C 2.369 178.512 176.117 0.043 0.000 1.097 324 I CA 1.759 63.104 61.300 0.075 0.000 1.363 324 I CB -0.428 37.623 38.000 0.085 0.000 1.051 324 I HN 0.413 nan 8.210 nan 0.000 0.413 325 E N 0.375 120.597 120.200 0.038 0.000 2.347 325 E HA -0.087 4.163 4.350 -0.167 0.000 0.196 325 E C 1.026 177.638 176.600 0.021 0.000 1.008 325 E CA 0.551 56.963 56.400 0.020 0.000 0.852 325 E CB -0.045 29.663 29.700 0.015 0.000 0.783 325 E HN 0.535 nan 8.360 nan 0.000 0.505 326 N N 1.172 119.888 118.700 0.027 0.000 2.238 326 N HA -0.037 4.603 4.740 -0.167 0.000 0.222 326 N C -0.671 174.850 175.510 0.018 0.000 1.133 326 N CA 0.002 53.065 53.050 0.021 0.000 0.854 326 N CB 0.629 39.129 38.487 0.021 0.000 1.041 326 N HN -0.026 nan 8.380 nan 0.000 0.510 327 D N 1.685 122.099 120.400 0.022 0.000 2.697 327 D HA -0.193 4.346 4.640 -0.167 0.000 0.235 327 D C 0.377 176.687 176.300 0.017 0.000 1.167 327 D CA 0.816 54.828 54.000 0.021 0.000 0.656 327 D CB -0.917 39.892 40.800 0.014 0.000 1.025 327 D HN 0.547 nan 8.370 nan 0.000 0.419 328 M N -2.117 117.496 119.600 0.023 0.000 3.340 328 M HA 0.229 4.608 4.480 -0.167 0.000 0.471 328 M C 0.827 177.140 176.300 0.020 0.000 1.550 328 M CA -0.674 54.631 55.300 0.009 0.000 0.754 328 M CB 0.147 32.741 32.600 -0.008 0.000 1.485 328 M HN 0.000 nan 8.290 nan 0.000 0.530 329 L N 2.813 124.066 121.223 0.052 0.000 2.079 329 L HA -0.152 4.088 4.340 -0.167 0.000 0.210 329 L C 2.801 179.721 176.870 0.084 0.000 1.081 329 L CA 2.569 57.462 54.840 0.089 0.000 0.752 329 L CB -0.396 41.727 42.059 0.106 0.000 0.896 329 L HN 0.639 nan 8.230 nan 0.000 0.433 330 E N -0.502 119.732 120.200 0.056 0.000 2.265 330 E HA -0.252 3.998 4.350 -0.167 0.000 0.196 330 E C 1.619 178.224 176.600 0.008 0.000 0.996 330 E CA 1.122 57.552 56.400 0.050 0.000 0.832 330 E CB -0.524 29.198 29.700 0.037 0.000 0.756 330 E HN 0.512 nan 8.360 nan 0.000 0.491 331 K N 1.021 121.387 120.400 -0.056 0.000 2.148 331 K HA -0.039 4.180 4.320 -0.167 0.000 0.204 331 K C 2.242 178.608 176.600 -0.391 0.000 1.050 331 K CA 1.422 57.593 56.287 -0.193 0.000 0.942 331 K CB -0.230 32.151 32.500 -0.199 0.000 0.724 331 K HN 0.333 nan 8.250 nan 0.000 0.446 332 V N -1.463 118.331 119.914 -0.200 0.000 3.647 332 V HA 0.268 4.288 4.120 -0.167 0.000 0.279 332 V C 0.535 176.863 176.094 0.390 0.000 1.314 332 V CA -0.140 62.075 62.300 -0.141 0.000 1.125 332 V CB -0.556 31.338 31.823 0.118 0.000 0.907 332 V HN -0.042 nan 8.190 nan 0.000 0.434 333 L N 1.731 123.138 121.223 0.308 0.000 2.365 333 L HA 0.785 5.024 4.340 -0.167 0.000 0.273 333 L C 0.219 177.281 176.870 0.321 0.000 1.000 333 L CA -0.192 54.862 54.840 0.357 0.000 0.819 333 L CB 2.112 44.334 42.059 0.272 0.000 1.284 333 L HN 0.331 nan 8.230 nan 0.000 0.418 334 T N 0.000 114.745 114.554 0.319 0.000 3.816 334 T HA 0.000 4.250 4.350 -0.167 0.000 0.228 334 T CA 0.000 62.214 62.100 0.190 0.000 1.349 334 T CB 0.000 68.934 68.868 0.110 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658