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 1y18_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGD DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.546 176.600 -0.090 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 1 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 2 V N 2.824 122.593 119.914 -0.242 0.000 2.529 2 V HA 0.216 4.336 4.120 0.000 0.000 0.292 2 V C -0.068 175.948 176.094 -0.131 0.000 1.028 2 V CA 0.857 62.988 62.300 -0.281 0.000 1.074 2 V CB 0.640 31.888 31.823 -0.959 0.000 0.958 2 V HN 0.254 nan 8.190 nan 0.000 0.481 3 K N 5.533 125.954 120.400 0.036 0.000 2.507 3 K HA 0.641 4.961 4.320 0.000 0.000 0.252 3 K C -1.499 175.157 176.600 0.092 0.000 0.943 3 K CA -0.640 55.672 56.287 0.043 0.000 0.808 3 K CB 2.026 34.537 32.500 0.019 0.000 1.142 3 K HN 0.505 nan 8.250 nan 0.000 0.426 4 L N 5.305 126.574 121.223 0.076 0.000 2.372 4 L HA 0.514 4.854 4.340 0.000 0.000 0.274 4 L C -0.945 175.961 176.870 0.061 0.000 0.988 4 L CA -0.741 54.141 54.840 0.069 0.000 0.833 4 L CB 1.131 43.229 42.059 0.065 0.000 1.236 4 L HN 0.364 nan 8.230 nan 0.000 0.410 5 L N 2.993 124.239 121.223 0.037 0.000 2.342 5 L HA 0.511 4.851 4.340 0.000 0.000 0.276 5 L C -0.363 176.546 176.870 0.065 0.000 0.997 5 L CA -0.717 54.153 54.840 0.050 0.000 0.838 5 L CB 1.675 43.750 42.059 0.027 0.000 1.224 5 L HN 0.490 nan 8.230 nan 0.000 0.416 6 E N 1.582 121.848 120.200 0.109 0.000 2.318 6 E HA 0.697 5.047 4.350 0.000 0.000 0.265 6 E C -0.670 176.001 176.600 0.119 0.000 1.069 6 E CA -0.257 56.240 56.400 0.162 0.000 0.893 6 E CB 1.523 31.367 29.700 0.240 0.000 1.076 6 E HN 0.489 nan 8.360 nan 0.000 0.414 7 S N -0.647 115.129 115.700 0.126 0.000 2.567 7 S HA 0.638 5.108 4.470 0.000 0.000 0.270 7 S C 0.217 174.848 174.600 0.052 0.000 1.152 7 S CA -0.456 57.787 58.200 0.071 0.000 0.835 7 S CB 1.785 65.021 63.200 0.060 0.000 1.115 7 S HN 0.827 nan 8.310 nan 0.000 0.459 8 G N 0.171 108.977 108.800 0.010 0.000 2.201 8 G HA2 -0.072 3.888 3.960 0.000 0.000 0.212 8 G HA3 -0.072 3.888 3.960 0.000 0.000 0.212 8 G C 0.491 175.353 174.900 -0.063 0.000 0.994 8 G CA 0.047 45.132 45.100 -0.024 0.000 0.644 8 G HN 1.197 nan 8.290 nan 0.000 0.508 9 G N -0.334 108.434 108.800 -0.053 0.000 2.683 9 G HA2 0.727 4.687 3.960 0.000 0.000 0.260 9 G HA3 0.727 4.687 3.960 0.000 0.000 0.260 9 G C 0.742 175.600 174.900 -0.070 0.000 1.238 9 G CA 1.169 46.226 45.100 -0.072 0.000 0.934 9 G HN 1.905 nan 8.290 nan 0.000 0.534 10 G N -1.885 106.870 108.800 -0.074 0.000 2.346 10 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 10 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 10 G C -1.433 173.425 174.900 -0.069 0.000 1.294 10 G CA -0.438 44.616 45.100 -0.077 0.000 0.962 10 G HN 1.173 nan 8.290 nan 0.000 0.508 11 L N 1.013 122.199 121.223 -0.062 0.000 2.367 11 L HA 0.781 5.121 4.340 0.000 0.000 0.275 11 L C 0.727 177.590 176.870 -0.011 0.000 1.129 11 L CA 0.810 55.629 54.840 -0.036 0.000 0.839 11 L CB 0.671 42.719 42.059 -0.017 0.000 1.133 11 L HN 1.737 nan 8.230 nan 0.000 0.453 12 A N 4.718 127.541 122.820 0.005 0.000 2.479 12 A HA 0.749 5.069 4.320 0.000 0.000 0.296 12 A C -1.236 176.365 177.584 0.027 0.000 1.121 12 A CA -0.708 51.330 52.037 0.002 0.000 0.743 12 A CB 1.271 20.258 19.000 -0.023 0.000 1.323 12 A HN 0.680 nan 8.150 nan 0.000 0.415 13 Q N 1.470 121.280 119.800 0.017 0.000 2.256 13 Q HA 0.419 4.759 4.340 0.000 0.000 0.257 13 Q C -2.441 173.568 176.000 0.015 0.000 0.936 13 Q CA -2.107 53.711 55.803 0.026 0.000 0.903 13 Q CB 1.718 30.468 28.738 0.020 0.000 1.263 13 Q HN 0.536 nan 8.270 nan 0.000 0.440 14 P HA -0.164 nan 4.420 nan 0.000 0.264 14 P C 0.609 177.908 177.300 -0.001 0.000 1.179 14 P CA 1.254 64.363 63.100 0.015 0.000 0.763 14 P CB 0.488 32.200 31.700 0.021 0.000 0.806 15 G N 1.446 110.239 108.800 -0.012 0.000 2.234 15 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 15 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 15 G C 0.571 175.453 174.900 -0.031 0.000 0.987 15 G CA 0.173 45.259 45.100 -0.023 0.000 0.625 15 G HN 0.915 nan 8.290 nan 0.000 0.532 16 G N -0.543 108.241 108.800 -0.027 0.000 2.535 16 G HA2 0.634 4.594 3.960 0.000 0.000 0.282 16 G HA3 0.634 4.594 3.960 0.000 0.000 0.282 16 G C 0.028 174.898 174.900 -0.051 0.000 1.350 16 G CA 0.731 45.810 45.100 -0.035 0.000 1.039 16 G HN 0.991 nan 8.290 nan 0.000 0.509 17 S N -1.668 113.998 115.700 -0.056 0.000 2.634 17 S HA 0.730 5.200 4.470 0.000 0.000 0.296 17 S C -1.384 173.169 174.600 -0.079 0.000 1.104 17 S CA -0.398 57.758 58.200 -0.072 0.000 0.920 17 S CB 1.907 65.065 63.200 -0.070 0.000 1.111 17 S HN 0.624 nan 8.310 nan 0.000 0.493 18 L N 1.863 123.025 121.223 -0.101 0.000 2.545 18 L HA 0.651 4.991 4.340 0.000 0.000 0.258 18 L C -1.650 175.138 176.870 -0.138 0.000 0.942 18 L CA -0.390 54.379 54.840 -0.118 0.000 0.855 18 L CB 2.009 43.981 42.059 -0.145 0.000 1.374 18 L HN 0.617 nan 8.230 nan 0.000 0.411 19 K N 3.998 124.327 120.400 -0.119 0.000 2.394 19 K HA 0.733 5.053 4.320 0.000 0.000 0.260 19 K C -1.663 174.878 176.600 -0.098 0.000 0.967 19 K CA -0.238 55.985 56.287 -0.108 0.000 0.855 19 K CB 0.852 33.304 32.500 -0.080 0.000 1.101 19 K HN 0.642 nan 8.250 nan 0.000 0.433 20 L N 2.827 123.953 121.223 -0.163 0.000 2.360 20 L HA 0.570 4.910 4.340 0.000 0.000 0.271 20 L C 0.050 176.980 176.870 0.100 0.000 1.057 20 L CA -0.735 54.025 54.840 -0.134 0.000 0.803 20 L CB 1.765 43.576 42.059 -0.413 0.000 1.207 20 L HN 0.834 nan 8.230 nan 0.000 0.445 21 S N 0.557 116.396 115.700 0.233 0.000 2.632 21 S HA 0.672 5.142 4.470 0.000 0.000 0.289 21 S C -1.119 173.664 174.600 0.305 0.000 1.115 21 S CA -0.798 57.607 58.200 0.342 0.000 0.889 21 S CB 2.062 65.471 63.200 0.348 0.000 1.116 21 S HN 0.713 nan 8.310 nan 0.000 0.486 22 c N 1.849 120.530 118.600 0.135 0.000 2.551 22 c HA 0.842 5.412 4.570 0.000 0.000 0.332 22 c C -0.087 173.930 174.090 -0.121 0.000 1.139 22 c CA 0.068 56.412 56.329 0.025 0.000 1.328 22 c CB 0.131 42.594 42.510 -0.079 0.000 1.903 22 c HN 1.271 nan 8.230 nan 0.000 0.459 23 A N 4.296 127.059 122.820 -0.095 0.000 2.276 23 A HA 0.872 5.192 4.320 0.000 0.000 0.316 23 A C 0.003 177.488 177.584 -0.166 0.000 1.229 23 A CA 0.126 52.064 52.037 -0.166 0.000 0.851 23 A CB 0.779 19.719 19.000 -0.099 0.000 1.165 23 A HN 1.790 nan 8.150 nan 0.000 0.513 24 A N 1.982 124.619 122.820 -0.305 0.000 2.356 24 A HA 0.954 5.274 4.320 0.000 0.000 0.323 24 A C 0.033 177.444 177.584 -0.287 0.000 1.119 24 A CA 0.091 52.008 52.037 -0.201 0.000 0.790 24 A CB 1.195 20.102 19.000 -0.154 0.000 1.273 24 A HN 2.331 nan 8.150 nan 0.000 0.452 25 S N -0.958 114.646 115.700 -0.160 0.000 2.578 25 S HA 0.648 5.118 4.470 0.000 0.000 0.272 25 S C 0.230 174.824 174.600 -0.011 0.000 1.145 25 S CA 0.230 58.319 58.200 -0.185 0.000 0.835 25 S CB 0.798 63.931 63.200 -0.112 0.000 1.104 25 S HN 2.698 nan 8.310 nan 0.000 0.458 26 G N 0.165 108.946 108.800 -0.031 0.000 2.157 26 G HA2 0.051 4.011 3.960 0.000 0.000 0.239 26 G HA3 0.051 4.011 3.960 0.000 0.000 0.239 26 G C -0.218 174.798 174.900 0.195 0.000 0.982 26 G CA 0.533 45.675 45.100 0.070 0.000 0.650 26 G HN 2.134 nan 8.290 nan 0.000 0.527 27 F N -2.084 117.832 119.950 -0.057 0.000 2.744 27 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 27 F C -0.936 174.912 175.800 0.080 0.000 1.144 27 F CA -1.928 56.058 58.000 -0.023 0.000 0.938 27 F CB 0.599 39.493 39.000 -0.176 0.000 1.292 27 F HN -0.091 nan 8.300 nan 0.000 0.444 28 D N 2.431 122.968 120.400 0.228 0.000 2.489 28 D HA 0.046 4.686 4.640 0.000 0.000 0.237 28 D C 1.023 177.460 176.300 0.229 0.000 1.212 28 D CA 0.124 54.219 54.000 0.158 0.000 1.058 28 D CB -0.424 40.490 40.800 0.191 0.000 1.098 28 D HN 0.556 nan 8.370 nan 0.000 0.509 29 F N 3.549 123.326 119.950 -0.290 0.000 2.111 29 F HA -0.312 4.215 4.527 -0.000 0.000 0.300 29 F C 2.157 177.994 175.800 0.060 0.000 1.088 29 F CA 1.980 59.850 58.000 -0.216 0.000 1.243 29 F CB 0.052 38.819 39.000 -0.389 0.000 0.996 29 F HN 0.417 nan 8.300 nan 0.000 0.483 30 R N 0.223 120.774 120.500 0.085 0.000 2.293 30 R HA -0.078 4.262 4.340 0.000 0.000 0.219 30 R C 1.527 177.790 176.300 -0.062 0.000 1.091 30 R CA 1.376 57.465 56.100 -0.018 0.000 1.004 30 R CB -0.676 29.640 30.300 0.026 0.000 0.865 30 R HN 0.318 nan 8.270 nan 0.000 0.469 31 R N -0.498 120.014 120.500 0.020 0.000 2.362 31 R HA 0.167 4.507 4.340 0.000 0.000 0.227 31 R C -0.428 175.755 176.300 -0.194 0.000 0.905 31 R CA 0.096 56.147 56.100 -0.082 0.000 1.067 31 R CB 0.334 30.578 30.300 -0.093 0.000 1.078 31 R HN 0.163 nan 8.270 nan 0.000 0.516 32 Y N -0.907 119.363 120.300 -0.051 0.000 2.509 32 Y HA 0.255 4.805 4.550 -0.000 0.000 0.341 32 Y C -0.082 175.765 175.900 -0.088 0.000 1.038 32 Y CA -1.310 56.799 58.100 0.015 0.000 1.089 32 Y CB 0.951 39.475 38.460 0.108 0.000 1.241 32 Y HN -0.116 nan 8.280 nan 0.000 0.468 33 W N 3.579 124.877 121.300 -0.003 0.000 2.261 33 W HA 0.476 5.136 4.660 -0.000 0.000 0.323 33 W C -0.569 175.912 176.519 -0.063 0.000 1.243 33 W CA -0.352 56.942 57.345 -0.085 0.000 1.210 33 W CB 0.592 30.029 29.460 -0.037 0.000 1.149 33 W HN 0.126 nan 8.180 nan 0.000 0.562 34 M N 2.184 121.821 119.600 0.062 0.000 2.602 34 M HA 0.485 4.965 4.480 0.000 0.000 0.312 34 M C -0.403 175.864 176.300 -0.054 0.000 1.181 34 M CA -0.724 54.548 55.300 -0.046 0.000 0.910 34 M CB 1.753 34.270 32.600 -0.138 0.000 1.723 34 M HN 0.264 nan 8.290 nan 0.000 0.459 35 T N 0.476 114.912 114.554 -0.196 0.000 2.906 35 T HA 0.619 4.969 4.350 0.000 0.000 0.295 35 T C -1.645 172.801 174.700 -0.423 0.000 1.061 35 T CA -0.475 61.504 62.100 -0.202 0.000 1.000 35 T CB 1.481 70.314 68.868 -0.057 0.000 1.103 35 T HN 0.577 nan 8.240 nan 0.000 0.486 36 W N 1.323 122.491 121.300 -0.221 0.000 2.532 36 W HA 0.686 5.346 4.660 0.000 0.000 0.321 36 W C -1.017 175.366 176.519 -0.227 0.000 1.037 36 W CA -0.583 56.660 57.345 -0.170 0.000 1.220 36 W CB 1.605 30.980 29.460 -0.143 0.000 1.361 36 W HN 0.359 nan 8.180 nan 0.000 0.468 37 V N 4.244 124.267 119.914 0.181 0.000 2.789 37 V HA 0.609 4.729 4.120 0.000 0.000 0.311 37 V C -0.275 175.967 176.094 0.246 0.000 1.073 37 V CA -1.288 61.117 62.300 0.174 0.000 0.921 37 V CB 1.924 33.870 31.823 0.204 0.000 1.009 37 V HN 0.611 nan 8.190 nan 0.000 0.426 38 R N 2.796 123.326 120.500 0.050 0.000 2.892 38 R HA 0.858 5.198 4.340 0.000 0.000 0.265 38 R C -1.056 175.239 176.300 -0.009 0.000 1.025 38 R CA -0.975 54.992 56.100 -0.222 0.000 0.982 38 R CB 2.265 32.065 30.300 -0.833 0.000 1.185 38 R HN 0.628 nan 8.270 nan 0.000 0.484 39 Q N 1.328 121.081 119.800 -0.079 0.000 2.350 39 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 39 Q C -1.537 174.459 176.000 -0.007 0.000 0.951 39 Q CA -0.489 55.351 55.803 0.063 0.000 0.751 39 Q CB 2.108 31.008 28.738 0.270 0.000 1.296 39 Q HN 0.847 nan 8.270 nan 0.000 0.453 40 A N 4.515 127.339 122.820 0.007 0.000 2.332 40 A HA 0.618 4.938 4.320 0.000 0.000 0.258 40 A C -2.364 175.252 177.584 0.053 0.000 1.087 40 A CA -1.221 50.833 52.037 0.027 0.000 0.802 40 A CB -0.022 19.005 19.000 0.045 0.000 1.042 40 A HN 0.585 nan 8.150 nan 0.000 0.489 41 P HA 0.228 nan 4.420 nan 0.000 0.264 41 P C 0.849 178.195 177.300 0.076 0.000 1.193 41 P CA 2.005 65.151 63.100 0.076 0.000 0.763 41 P CB 0.498 32.259 31.700 0.101 0.000 0.810 42 G N 1.387 110.230 108.800 0.072 0.000 2.225 42 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 42 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 42 G C 0.063 174.998 174.900 0.059 0.000 1.024 42 G CA 0.146 45.285 45.100 0.065 0.000 0.784 42 G HN 0.491 nan 8.290 nan 0.000 0.507 43 K N -0.882 119.555 120.400 0.061 0.000 2.439 43 K HA 0.769 5.089 4.320 0.000 0.000 0.260 43 K C 0.739 177.377 176.600 0.063 0.000 1.032 43 K CA -0.186 56.136 56.287 0.060 0.000 0.882 43 K CB 1.067 33.605 32.500 0.062 0.000 1.420 43 K HN 0.376 nan 8.250 nan 0.000 0.455 44 G N 0.038 108.876 108.800 0.064 0.000 2.531 44 G HA2 0.517 4.477 3.960 0.000 0.000 0.281 44 G HA3 0.517 4.477 3.960 0.000 0.000 0.281 44 G C -0.283 174.676 174.900 0.098 0.000 1.382 44 G CA -0.820 44.320 45.100 0.067 0.000 1.045 44 G HN 0.293 nan 8.290 nan 0.000 0.533 45 L N -0.222 121.069 121.223 0.113 0.000 2.452 45 L HA 0.373 4.713 4.340 0.000 0.000 0.267 45 L C 0.346 177.319 176.870 0.171 0.000 1.188 45 L CA 0.080 55.027 54.840 0.179 0.000 0.821 45 L CB 0.933 43.121 42.059 0.216 0.000 1.102 45 L HN 0.587 nan 8.230 nan 0.000 0.470 46 E N 1.562 121.873 120.200 0.185 0.000 2.265 46 E HA 0.129 4.479 4.350 0.000 0.000 0.262 46 E C -1.613 175.113 176.600 0.210 0.000 0.889 46 E CA -0.759 55.745 56.400 0.173 0.000 0.789 46 E CB 1.088 30.850 29.700 0.104 0.000 1.221 46 E HN 0.457 nan 8.360 nan 0.000 0.414 47 W N 6.811 128.149 121.300 0.063 0.000 2.303 47 W HA 0.220 4.880 4.660 -0.000 0.000 0.318 47 W C -0.013 176.520 176.519 0.022 0.000 1.362 47 W CA 0.027 57.403 57.345 0.051 0.000 1.234 47 W CB 0.508 30.000 29.460 0.054 0.000 1.248 47 W HN 0.673 nan 8.180 nan 0.000 0.546 48 I N 4.601 124.876 120.570 -0.491 0.000 2.810 48 I HA 0.379 4.549 4.170 0.000 0.000 0.262 48 I C 1.389 176.971 176.117 -0.893 0.000 1.131 48 I CA 0.722 61.664 61.300 -0.598 0.000 1.453 48 I CB -0.467 37.204 38.000 -0.549 0.000 1.161 48 I HN 0.555 nan 8.210 nan 0.000 0.444 49 G N 0.890 108.780 108.800 -1.517 0.000 2.321 49 G HA2 0.329 4.289 3.960 0.000 0.000 0.298 49 G HA3 0.329 4.289 3.960 0.000 0.000 0.298 49 G C -2.430 172.006 174.900 -0.773 0.000 1.385 49 G CA -0.560 43.599 45.100 -1.569 0.000 0.856 49 G HN 0.167 nan 8.290 nan 0.000 0.584 50 D N -1.220 119.046 120.400 -0.223 0.000 2.559 50 D HA 0.825 5.465 4.640 0.000 0.000 0.250 50 D C -0.162 176.184 176.300 0.078 0.000 1.135 50 D CA -0.651 53.422 54.000 0.121 0.000 0.955 50 D CB 2.082 43.197 40.800 0.525 0.000 1.442 50 D HN 0.780 nan 8.370 nan 0.000 0.471 51 I N -1.404 119.178 120.570 0.020 0.000 3.631 51 I HA 0.407 4.577 4.170 0.000 0.000 0.294 51 I C -2.134 173.589 176.117 -0.657 0.000 1.154 51 I CA -2.644 58.503 61.300 -0.254 0.000 1.092 51 I CB 2.302 40.198 38.000 -0.173 0.000 1.367 51 I HN 0.149 nan 8.210 nan 0.000 0.470 52 P HA -0.059 nan 4.420 nan 0.000 0.212 52 P C -0.031 177.083 177.300 -0.310 0.000 1.179 52 P CA 1.229 64.068 63.100 -0.434 0.000 0.898 52 P CB -0.073 31.429 31.700 -0.330 0.000 0.775 53 D N -1.304 118.929 120.400 -0.278 0.000 2.323 53 D HA 0.003 4.643 4.640 0.000 0.000 0.239 53 D C 0.079 176.279 176.300 -0.166 0.000 1.129 53 D CA 0.173 54.066 54.000 -0.179 0.000 0.865 53 D CB -1.122 39.596 40.800 -0.137 0.000 0.913 53 D HN -0.092 nan 8.370 nan 0.000 0.517 54 S N -1.062 114.506 115.700 -0.221 0.000 3.225 54 S HA -0.333 4.137 4.470 0.000 0.000 0.308 54 S C 1.279 175.796 174.600 -0.139 0.000 1.270 54 S CA 1.146 59.245 58.200 -0.169 0.000 1.011 54 S CB -1.496 61.659 63.200 -0.076 0.000 1.138 54 S HN 0.535 nan 8.310 nan 0.000 0.661 55 R N 0.683 121.087 120.500 -0.160 0.000 2.193 55 R HA 0.054 4.394 4.340 0.000 0.000 0.213 55 R C 0.064 176.308 176.300 -0.093 0.000 1.055 55 R CA 1.183 57.222 56.100 -0.103 0.000 0.995 55 R CB 0.223 30.468 30.300 -0.091 0.000 0.893 55 R HN 0.398 nan 8.270 nan 0.000 0.459 56 T N 0.609 115.059 114.554 -0.172 0.000 2.809 56 T HA 0.484 4.834 4.350 0.000 0.000 0.284 56 T C -0.533 174.078 174.700 -0.148 0.000 0.992 56 T CA -0.445 61.589 62.100 -0.111 0.000 0.957 56 T CB 1.705 70.525 68.868 -0.079 0.000 0.942 56 T HN -0.020 nan 8.240 nan 0.000 0.439 57 I N 3.912 124.454 120.570 -0.047 0.000 2.476 57 I HA 0.333 4.503 4.170 0.000 0.000 0.281 57 I C -0.585 175.475 176.117 -0.096 0.000 1.040 57 I CA -0.922 60.302 61.300 -0.127 0.000 1.094 57 I CB 1.475 39.380 38.000 -0.159 0.000 1.219 57 I HN 0.455 nan 8.210 nan 0.000 0.450 58 N N 5.612 124.304 118.700 -0.012 0.000 2.473 58 N HA 0.514 5.254 4.740 0.000 0.000 0.291 58 N C -1.266 174.204 175.510 -0.068 0.000 1.083 58 N CA -0.298 52.853 53.050 0.168 0.000 0.951 58 N CB 2.024 40.808 38.487 0.495 0.000 1.164 58 N HN 0.339 nan 8.380 nan 0.000 0.480 59 Y N 0.104 120.547 120.300 0.239 0.000 2.570 59 Y HA 0.369 4.919 4.550 0.000 0.000 0.345 59 Y C 0.381 176.450 175.900 0.281 0.000 1.014 59 Y CA -1.252 56.909 58.100 0.103 0.000 1.063 59 Y CB 1.263 39.809 38.460 0.144 0.000 1.272 59 Y HN 0.407 nan 8.280 nan 0.000 0.477 60 M N 1.195 121.029 119.600 0.390 0.000 2.217 60 M HA 0.528 5.008 4.480 0.000 0.000 0.354 60 M C -2.689 173.823 176.300 0.352 0.000 1.225 60 M CA -1.469 54.102 55.300 0.451 0.000 1.137 60 M CB 0.051 32.865 32.600 0.357 0.000 1.576 60 M HN 0.219 nan 8.290 nan 0.000 0.461 61 P HA -0.037 nan 4.420 nan 0.000 0.255 61 P C -0.822 176.589 177.300 0.185 0.000 1.151 61 P CA 0.738 63.962 63.100 0.207 0.000 0.767 61 P CB 0.063 31.863 31.700 0.166 0.000 0.736 62 S N 2.620 118.404 115.700 0.141 0.000 2.680 62 S HA 0.465 4.935 4.470 0.000 0.000 0.276 62 S C -1.385 173.223 174.600 0.013 0.000 1.189 62 S CA -0.951 57.300 58.200 0.085 0.000 0.909 62 S CB 0.361 63.636 63.200 0.126 0.000 1.227 62 S HN 0.056 nan 8.310 nan 0.000 0.501 63 L N 2.085 123.275 121.223 -0.055 0.000 2.326 63 L HA 0.490 4.830 4.340 0.000 0.000 0.278 63 L C 0.400 177.192 176.870 -0.130 0.000 1.092 63 L CA -0.012 54.781 54.840 -0.079 0.000 0.810 63 L CB 0.514 42.520 42.059 -0.088 0.000 1.153 63 L HN 0.646 nan 8.230 nan 0.000 0.439 64 K N 2.994 123.334 120.400 -0.100 0.000 2.543 64 K HA -0.087 4.233 4.320 0.000 0.000 0.279 64 K C 0.011 176.511 176.600 -0.168 0.000 1.001 64 K CA 0.773 56.986 56.287 -0.125 0.000 1.088 64 K CB -0.020 32.439 32.500 -0.069 0.000 0.863 64 K HN 0.650 nan 8.250 nan 0.000 0.488 65 D N 0.387 120.652 120.400 -0.225 0.000 2.978 65 D HA -0.201 4.439 4.640 0.000 0.000 0.205 65 D C 0.947 177.095 176.300 -0.253 0.000 1.093 65 D CA 1.122 54.999 54.000 -0.205 0.000 1.006 65 D CB -0.375 40.350 40.800 -0.125 0.000 1.116 65 D HN 0.486 nan 8.370 nan 0.000 0.419 66 K N -0.507 119.678 120.400 -0.357 0.000 2.026 66 K HA -0.042 4.278 4.320 0.000 0.000 0.208 66 K C 0.266 176.489 176.600 -0.627 0.000 1.048 66 K CA 1.176 57.140 56.287 -0.539 0.000 0.929 66 K CB -0.012 32.041 32.500 -0.746 0.000 0.713 66 K HN 0.261 nan 8.250 nan 0.000 0.439 67 F N -0.051 119.773 119.950 -0.209 0.000 2.508 67 F HA 0.474 5.001 4.527 0.000 0.000 0.325 67 F C -0.031 175.650 175.800 -0.198 0.000 1.090 67 F CA -1.001 56.905 58.000 -0.156 0.000 0.945 67 F CB 1.367 40.337 39.000 -0.050 0.000 1.156 67 F HN -0.241 nan 8.300 nan 0.000 0.463 68 I N 4.484 125.174 120.570 0.200 0.000 2.503 68 I HA 0.359 4.529 4.170 0.000 0.000 0.282 68 I C -0.898 175.399 176.117 0.301 0.000 1.059 68 I CA -0.263 61.189 61.300 0.253 0.000 1.081 68 I CB 1.515 39.577 38.000 0.103 0.000 1.210 68 I HN 0.429 nan 8.210 nan 0.000 0.450 69 I N 5.375 126.198 120.570 0.422 0.000 2.428 69 I HA 0.517 4.687 4.170 0.000 0.000 0.296 69 I C 0.355 176.610 176.117 0.230 0.000 0.985 69 I CA 0.005 61.473 61.300 0.281 0.000 1.260 69 I CB 1.774 39.872 38.000 0.164 0.000 1.389 69 I HN 0.682 nan 8.210 nan 0.000 0.484 70 S N 5.938 121.802 115.700 0.273 0.000 2.643 70 S HA 0.805 5.275 4.470 0.000 0.000 0.270 70 S C -0.976 173.787 174.600 0.273 0.000 1.166 70 S CA -1.094 57.251 58.200 0.240 0.000 0.815 70 S CB 2.619 65.973 63.200 0.257 0.000 1.139 70 S HN 0.814 nan 8.310 nan 0.000 0.472 71 R N -0.018 120.619 120.500 0.229 0.000 2.734 71 R HA 0.652 4.992 4.340 0.000 0.000 0.271 71 R C -2.244 174.192 176.300 0.228 0.000 1.021 71 R CA -0.766 55.451 56.100 0.195 0.000 0.893 71 R CB 1.421 31.814 30.300 0.155 0.000 1.244 71 R HN 0.640 nan 8.270 nan 0.000 0.464 72 D N 1.114 121.641 120.400 0.212 0.000 2.375 72 D HA 0.168 4.808 4.640 0.000 0.000 0.259 72 D C -0.434 175.963 176.300 0.161 0.000 1.235 72 D CA -0.454 53.658 54.000 0.185 0.000 0.924 72 D CB 1.025 41.960 40.800 0.225 0.000 1.143 72 D HN 0.517 nan 8.370 nan 0.000 0.529 73 N N 1.875 120.695 118.700 0.201 0.000 2.272 73 N HA -0.150 4.590 4.740 0.000 0.000 0.185 73 N C 1.684 177.260 175.510 0.110 0.000 1.014 73 N CA 1.042 54.242 53.050 0.250 0.000 0.870 73 N CB 0.018 38.595 38.487 0.151 0.000 0.975 73 N HN 0.536 nan 8.380 nan 0.000 0.433 74 A N 0.925 123.779 122.820 0.056 0.000 1.930 74 A HA -0.079 4.241 4.320 0.000 0.000 0.217 74 A C 1.740 179.308 177.584 -0.028 0.000 1.175 74 A CA 1.254 53.300 52.037 0.015 0.000 0.627 74 A CB -0.097 18.914 19.000 0.019 0.000 0.815 74 A HN 0.254 nan 8.150 nan 0.000 0.443 75 K N -0.447 119.925 120.400 -0.046 0.000 2.440 75 K HA 0.118 4.438 4.320 0.000 0.000 0.206 75 K C -0.478 175.961 176.600 -0.269 0.000 1.025 75 K CA -0.168 56.057 56.287 -0.103 0.000 1.135 75 K CB 0.266 32.748 32.500 -0.030 0.000 0.856 75 K HN 0.320 nan 8.250 nan 0.000 0.502 76 N N 1.604 120.059 118.700 -0.409 0.000 2.699 76 N HA -0.157 4.583 4.740 0.000 0.000 0.256 76 N C -1.291 173.501 175.510 -1.197 0.000 0.993 76 N CA 0.951 53.384 53.050 -1.029 0.000 0.759 76 N CB -1.158 36.902 38.487 -0.712 0.000 0.906 76 N HN 0.114 nan 8.380 nan 0.000 0.541 77 S N -0.294 114.872 115.700 -0.890 0.000 2.568 77 S HA 0.774 5.245 4.470 0.000 0.000 0.293 77 S C -0.476 173.837 174.600 -0.478 0.000 1.089 77 S CA -0.816 56.994 58.200 -0.650 0.000 0.945 77 S CB 2.776 65.670 63.200 -0.510 0.000 1.077 77 S HN 0.287 nan 8.310 nan 0.000 0.485 78 L N 2.279 123.232 121.223 -0.452 0.000 2.386 78 L HA 0.709 5.049 4.340 0.000 0.000 0.271 78 L C -2.121 174.649 176.870 -0.166 0.000 0.993 78 L CA -0.305 54.430 54.840 -0.176 0.000 0.819 78 L CB 1.107 43.158 42.059 -0.012 0.000 1.294 78 L HN 0.666 nan 8.230 nan 0.000 0.414 79 Y N 4.649 125.208 120.300 0.432 0.000 2.524 79 Y HA 0.748 5.298 4.550 0.000 0.000 0.344 79 Y C -0.867 175.181 175.900 0.247 0.000 1.012 79 Y CA -1.008 57.289 58.100 0.329 0.000 1.068 79 Y CB 2.025 40.575 38.460 0.150 0.000 1.249 79 Y HN 0.518 nan 8.280 nan 0.000 0.468 80 L N 2.781 124.001 121.223 -0.006 0.000 2.441 80 L HA 0.543 4.883 4.340 0.000 0.000 0.270 80 L C -1.079 175.654 176.870 -0.228 0.000 0.973 80 L CA -0.591 53.999 54.840 -0.416 0.000 0.842 80 L CB 1.599 42.778 42.059 -1.467 0.000 1.239 80 L HN 0.692 nan 8.230 nan 0.000 0.406 81 Q N 4.200 123.956 119.800 -0.073 0.000 2.222 81 Q HA 0.871 5.211 4.340 0.000 0.000 0.252 81 Q C -1.821 174.149 176.000 -0.051 0.000 0.926 81 Q CA -0.155 55.612 55.803 -0.060 0.000 0.899 81 Q CB 1.473 30.200 28.738 -0.019 0.000 1.250 81 Q HN 0.729 nan 8.270 nan 0.000 0.441 82 L N 3.699 124.887 121.223 -0.058 0.000 2.751 82 L HA 0.505 4.845 4.340 0.000 0.000 0.261 82 L C -0.981 175.887 176.870 -0.002 0.000 0.927 82 L CA -0.746 54.079 54.840 -0.025 0.000 0.968 82 L CB 1.832 43.881 42.059 -0.018 0.000 1.432 82 L HN 0.749 nan 8.230 nan 0.000 0.439 83 R N -0.037 120.474 120.500 0.018 0.000 2.892 83 R HA 0.585 4.925 4.340 0.000 0.000 0.265 83 R C 0.763 177.098 176.300 0.060 0.000 1.025 83 R CA -0.351 55.768 56.100 0.031 0.000 0.982 83 R CB 1.610 31.924 30.300 0.024 0.000 1.185 83 R HN 0.552 nan 8.270 nan 0.000 0.484 84 S N 0.334 116.073 115.700 0.064 0.000 2.402 84 S HA -0.208 4.262 4.470 0.000 0.000 0.233 84 S C 1.039 175.696 174.600 0.095 0.000 1.030 84 S CA 1.516 59.766 58.200 0.084 0.000 1.003 84 S CB -0.389 62.859 63.200 0.079 0.000 0.813 84 S HN 0.722 nan 8.310 nan 0.000 0.477 85 E N 1.732 121.984 120.200 0.086 0.000 2.333 85 E HA -0.042 4.308 4.350 0.000 0.000 0.198 85 E C 1.131 177.806 176.600 0.125 0.000 1.007 85 E CA 0.999 57.456 56.400 0.096 0.000 0.845 85 E CB -0.411 29.340 29.700 0.085 0.000 0.766 85 E HN 0.595 nan 8.360 nan 0.000 0.507 86 D N -0.151 120.336 120.400 0.146 0.000 2.340 86 D HA 0.040 4.680 4.640 0.000 0.000 0.220 86 D C -0.195 176.258 176.300 0.255 0.000 1.039 86 D CA 0.234 54.370 54.000 0.227 0.000 0.866 86 D CB 0.095 41.023 40.800 0.213 0.000 0.913 86 D HN -0.068 nan 8.370 nan 0.000 0.523 87 S N 0.662 116.466 115.700 0.173 0.000 2.498 87 S HA 0.491 4.961 4.470 0.000 0.000 0.281 87 S C 0.290 174.974 174.600 0.140 0.000 1.265 87 S CA -0.278 58.019 58.200 0.162 0.000 1.071 87 S CB 1.014 64.292 63.200 0.131 0.000 0.894 87 S HN 0.347 nan 8.310 nan 0.000 0.491 88 A N 3.219 126.138 122.820 0.165 0.000 2.490 88 A HA 0.530 4.850 4.320 0.000 0.000 0.292 88 A C -1.714 175.884 177.584 0.022 0.000 1.047 88 A CA -0.809 51.239 52.037 0.018 0.000 0.632 88 A CB 0.507 19.406 19.000 -0.168 0.000 1.323 88 A HN 0.630 nan 8.150 nan 0.000 0.448 89 L N 1.277 122.413 121.223 -0.145 0.000 2.265 89 L HA 0.486 4.826 4.340 0.000 0.000 0.288 89 L C -1.407 175.191 176.870 -0.453 0.000 1.058 89 L CA -0.407 54.290 54.840 -0.238 0.000 0.809 89 L CB 0.562 42.414 42.059 -0.345 0.000 1.179 89 L HN 0.694 nan 8.230 nan 0.000 0.429 90 Y N 3.821 123.953 120.300 -0.278 0.000 2.335 90 Y HA 0.334 4.884 4.550 -0.000 0.000 0.339 90 Y C -0.472 175.420 175.900 -0.014 0.000 0.987 90 Y CA -0.373 57.665 58.100 -0.104 0.000 1.140 90 Y CB 0.653 39.105 38.460 -0.014 0.000 1.173 90 Y HN 0.325 nan 8.280 nan 0.000 0.486 91 Y N 1.455 121.987 120.300 0.387 0.000 2.361 91 Y HA 0.437 4.987 4.550 0.000 0.000 0.332 91 Y C 0.102 176.076 175.900 0.123 0.000 1.101 91 Y CA -1.211 57.065 58.100 0.293 0.000 1.137 91 Y CB 1.202 39.853 38.460 0.319 0.000 1.207 91 Y HN 0.571 nan 8.280 nan 0.000 0.463 92 c N 4.380 123.010 118.600 0.050 0.000 2.273 92 c HA 0.854 5.424 4.570 0.000 0.000 0.328 92 c C -0.657 173.225 174.090 -0.347 0.000 1.275 92 c CA -0.413 55.613 56.329 -0.505 0.000 1.704 92 c CB -1.360 40.882 42.510 -0.447 0.000 2.326 92 c HN 0.631 nan 8.230 nan 0.000 0.517 93 V N 7.170 126.781 119.914 -0.505 0.000 2.656 93 V HA 0.552 4.672 4.120 0.000 0.000 0.307 93 V C -0.033 175.837 176.094 -0.372 0.000 1.051 93 V CA -0.684 61.278 62.300 -0.564 0.000 0.893 93 V CB 1.699 32.910 31.823 -1.019 0.000 0.999 93 V HN 0.869 nan 8.190 nan 0.000 0.426 94 R N 2.930 123.255 120.500 -0.292 0.000 2.308 94 R HA 0.588 4.928 4.340 0.000 0.000 0.305 94 R C -1.200 175.032 176.300 -0.114 0.000 1.053 94 R CA -0.627 55.355 56.100 -0.197 0.000 0.957 94 R CB 1.092 31.171 30.300 -0.368 0.000 1.022 94 R HN 0.582 nan 8.270 nan 0.000 0.461 95 L N 4.495 125.744 121.223 0.044 0.000 2.280 95 L HA 0.308 4.648 4.340 0.000 0.000 0.287 95 L C -1.022 175.994 176.870 0.243 0.000 1.023 95 L CA -0.342 54.567 54.840 0.114 0.000 0.819 95 L CB 1.407 43.574 42.059 0.180 0.000 1.212 95 L HN 0.546 nan 8.230 nan 0.000 0.420 96 D N 4.136 124.638 120.400 0.171 0.000 2.325 96 D HA 0.104 4.744 4.640 0.000 0.000 0.251 96 D C -1.204 175.167 176.300 0.118 0.000 1.196 96 D CA 0.312 54.445 54.000 0.222 0.000 0.866 96 D CB 0.332 41.216 40.800 0.139 0.000 1.101 96 D HN 0.416 nan 8.370 nan 0.000 0.476 97 F N 3.751 123.667 119.950 -0.055 0.000 2.310 97 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 97 F C -0.212 175.516 175.800 -0.120 0.000 1.080 97 F CA -0.907 56.985 58.000 -0.180 0.000 1.187 97 F CB 0.598 39.422 39.000 -0.293 0.000 1.465 97 F HN 0.129 nan 8.300 nan 0.000 0.496 98 D N 4.505 124.823 120.400 -0.136 0.000 2.456 98 D HA 0.076 4.716 4.640 0.000 0.000 0.219 98 D C 0.409 176.621 176.300 -0.147 0.000 1.126 98 D CA -0.093 53.858 54.000 -0.082 0.000 0.890 98 D CB 1.079 41.837 40.800 -0.070 0.000 1.025 98 D HN 0.320 nan 8.370 nan 0.000 0.511 99 V N 2.874 122.753 119.914 -0.060 0.000 2.588 99 V HA 0.191 4.311 4.120 0.000 0.000 0.329 99 V C 0.202 176.266 176.094 -0.051 0.000 1.688 99 V CA -0.094 62.164 62.300 -0.070 0.000 1.686 99 V CB -1.256 30.596 31.823 0.048 0.000 1.383 99 V HN 0.351 nan 8.190 nan 0.000 0.492 100 L N 1.929 123.169 121.223 0.028 0.000 2.417 100 L HA 0.439 4.779 4.340 0.000 0.000 0.258 100 L C 1.087 178.014 176.870 0.095 0.000 1.088 100 L CA -0.395 54.455 54.840 0.017 0.000 0.975 100 L CB 0.515 42.604 42.059 0.050 0.000 1.341 100 L HN 0.332 nan 8.230 nan 0.000 0.431 101 D N 1.554 121.927 120.400 -0.045 0.000 2.251 101 D HA -0.201 4.439 4.640 0.000 0.000 0.215 101 D C 0.091 176.218 176.300 -0.288 0.000 1.047 101 D CA 2.014 55.881 54.000 -0.221 0.000 0.920 101 D CB 0.004 40.684 40.800 -0.200 0.000 1.186 101 D HN 0.172 nan 8.370 nan 0.000 0.482 102 Y N -1.183 119.123 120.300 0.009 0.000 2.323 102 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 102 Y C -0.206 175.737 175.900 0.072 0.000 1.092 102 Y CA -0.743 57.391 58.100 0.057 0.000 1.150 102 Y CB 0.925 39.309 38.460 -0.126 0.000 1.200 102 Y HN 0.013 nan 8.280 nan 0.000 0.472 103 W N 1.046 122.361 121.300 0.025 0.000 2.761 103 W HA 0.670 5.330 4.660 -0.000 0.000 0.340 103 W C 0.313 176.861 176.519 0.047 0.000 1.072 103 W CA -1.399 55.942 57.345 -0.008 0.000 1.215 103 W CB 1.420 30.815 29.460 -0.108 0.000 1.420 103 W HN 0.681 nan 8.180 nan 0.000 0.519 104 G N 0.417 109.389 108.800 0.287 0.000 2.588 104 G HA2 0.211 4.171 3.960 0.000 0.000 0.281 104 G HA3 0.211 4.171 3.960 0.000 0.000 0.281 104 G C 0.131 175.241 174.900 0.350 0.000 1.236 104 G CA -0.472 44.776 45.100 0.248 0.000 0.969 104 G HN 0.576 nan 8.290 nan 0.000 0.504 105 Q N -0.376 119.594 119.800 0.284 0.000 2.403 105 Q HA 0.262 4.602 4.340 0.000 0.000 0.203 105 Q C 1.188 177.417 176.000 0.383 0.000 0.932 105 Q CA 0.423 56.413 55.803 0.312 0.000 0.945 105 Q CB 0.318 29.165 28.738 0.181 0.000 1.045 105 Q HN 0.989 nan 8.270 nan 0.000 0.511 106 G N 1.018 110.033 108.800 0.359 0.000 2.758 106 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 106 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 106 G C -0.652 174.297 174.900 0.080 0.000 1.389 106 G CA -0.216 44.966 45.100 0.138 0.000 0.845 106 G HN 0.110 nan 8.290 nan 0.000 0.572 107 T N -0.585 114.008 114.554 0.066 0.000 2.841 107 T HA 0.635 4.985 4.350 0.000 0.000 0.285 107 T C 0.414 175.138 174.700 0.041 0.000 0.991 107 T CA 0.744 62.878 62.100 0.056 0.000 0.966 107 T CB 1.196 70.111 68.868 0.078 0.000 0.962 107 T HN 1.714 nan 8.240 nan 0.000 0.438 108 S N 3.457 119.160 115.700 0.005 0.000 2.549 108 S HA 0.568 5.038 4.470 0.000 0.000 0.279 108 S C -0.512 174.092 174.600 0.007 0.000 1.321 108 S CA -0.385 57.818 58.200 0.005 0.000 1.054 108 S CB 0.156 63.333 63.200 -0.038 0.000 0.899 108 S HN 0.598 nan 8.310 nan 0.000 0.497 109 V N 4.940 124.890 119.914 0.060 0.000 2.524 109 V HA 0.423 4.543 4.120 0.000 0.000 0.297 109 V C -0.352 175.773 176.094 0.052 0.000 1.035 109 V CA -0.688 61.627 62.300 0.026 0.000 0.867 109 V CB 1.977 33.794 31.823 -0.011 0.000 1.004 109 V HN 0.944 nan 8.190 nan 0.000 0.426 110 T N 4.245 118.800 114.554 0.002 0.000 2.815 110 T HA 0.451 4.801 4.350 0.000 0.000 0.289 110 T C -0.265 174.463 174.700 0.046 0.000 1.000 110 T CA -0.363 61.750 62.100 0.021 0.000 0.958 110 T CB 1.517 70.345 68.868 -0.067 0.000 0.944 110 T HN 0.336 nan 8.240 nan 0.000 0.442 111 V N 3.699 123.664 119.914 0.086 0.000 2.408 111 V HA 0.688 4.808 4.120 0.000 0.000 0.267 111 V C 0.373 176.545 176.094 0.130 0.000 1.047 111 V CA -0.152 62.199 62.300 0.086 0.000 0.937 111 V CB 0.736 32.606 31.823 0.079 0.000 0.999 111 V HN 0.926 nan 8.190 nan 0.000 0.472 112 S N 2.786 118.570 115.700 0.140 0.000 2.578 112 S HA 0.367 4.837 4.470 0.000 0.000 0.272 112 S C 0.703 175.391 174.600 0.147 0.000 1.145 112 S CA 0.107 58.419 58.200 0.186 0.000 0.835 112 S CB 1.994 65.427 63.200 0.388 0.000 1.104 112 S HN 0.908 nan 8.310 nan 0.000 0.458 113 S N 2.116 117.880 115.700 0.106 0.000 2.486 113 S HA 0.455 4.925 4.470 0.000 0.000 0.220 113 S C 1.087 175.735 174.600 0.079 0.000 1.011 113 S CA 0.449 58.692 58.200 0.072 0.000 0.921 113 S CB -0.486 62.735 63.200 0.035 0.000 0.785 113 S HN 1.311 nan 8.310 nan 0.000 0.517 114 A N 2.448 125.313 122.820 0.075 0.000 2.521 114 A HA 0.505 4.825 4.320 0.000 0.000 0.237 114 A C 0.690 178.381 177.584 0.177 0.000 1.087 114 A CA 0.230 52.274 52.037 0.011 0.000 0.777 114 A CB -0.149 18.667 19.000 -0.305 0.000 1.035 114 A HN 0.859 nan 8.150 nan 0.000 0.510 115 S N -0.144 115.638 115.700 0.137 0.000 2.608 115 S HA 0.611 5.081 4.470 0.000 0.000 0.291 115 S C 0.218 175.021 174.600 0.339 0.000 1.146 115 S CA 0.048 58.369 58.200 0.201 0.000 1.043 115 S CB 0.953 64.218 63.200 0.109 0.000 1.037 115 S HN 1.566 nan 8.310 nan 0.000 0.520 116 T N -0.506 114.222 114.554 0.290 0.000 2.932 116 T HA 0.293 4.643 4.350 0.000 0.000 0.312 116 T C -0.339 174.521 174.700 0.266 0.000 1.071 116 T CA -0.425 61.863 62.100 0.314 0.000 1.128 116 T CB 0.077 69.074 68.868 0.214 0.000 0.984 116 T HN 0.848 nan 8.240 nan 0.000 0.549 117 K N 1.331 121.901 120.400 0.284 0.000 2.581 117 K HA 0.498 4.818 4.320 0.000 0.000 0.249 117 K C 0.407 177.035 176.600 0.046 0.000 0.966 117 K CA -0.726 55.656 56.287 0.158 0.000 0.811 117 K CB 1.447 34.034 32.500 0.145 0.000 1.223 117 K HN 0.969 nan 8.250 nan 0.000 0.438 118 G N 3.896 112.697 108.800 0.001 0.000 2.690 118 G HA2 0.193 4.153 3.960 0.000 0.000 0.239 118 G HA3 0.193 4.153 3.960 0.000 0.000 0.239 118 G C -2.379 172.439 174.900 -0.137 0.000 1.233 118 G CA -0.667 44.363 45.100 -0.118 0.000 0.847 118 G HN 0.442 nan 8.290 nan 0.000 0.588 119 P HA 0.346 nan 4.420 nan 0.000 0.283 119 P C -0.814 176.399 177.300 -0.145 0.000 1.271 119 P CA -0.591 62.449 63.100 -0.100 0.000 0.841 119 P CB 1.892 33.465 31.700 -0.212 0.000 1.122 120 S N 0.054 115.639 115.700 -0.192 0.000 2.437 120 S HA 0.384 4.854 4.470 0.000 0.000 0.305 120 S C -0.101 174.101 174.600 -0.665 0.000 1.109 120 S CA -0.590 57.342 58.200 -0.446 0.000 1.099 120 S CB 0.682 63.579 63.200 -0.505 0.000 1.004 120 S HN 0.184 nan 8.310 nan 0.000 0.475 121 V N 4.782 124.325 119.914 -0.617 0.000 2.328 121 V HA 0.489 4.609 4.120 0.000 0.000 0.278 121 V C -0.986 174.843 176.094 -0.440 0.000 1.021 121 V CA -0.563 61.469 62.300 -0.447 0.000 0.838 121 V CB -0.121 31.565 31.823 -0.229 0.000 0.999 121 V HN 0.682 nan 8.190 nan 0.000 0.447 122 F N 6.301 126.272 119.950 0.035 0.000 2.480 122 F HA 0.661 5.188 4.527 0.000 0.000 0.329 122 F C -2.108 173.727 175.800 0.060 0.000 1.091 122 F CA -3.115 54.911 58.000 0.044 0.000 0.972 122 F CB 1.851 40.879 39.000 0.047 0.000 1.150 122 F HN 0.273 nan 8.300 nan 0.000 0.467 123 P HA 0.312 nan 4.420 nan 0.000 0.290 123 P C -0.906 176.502 177.300 0.181 0.000 1.276 123 P CA -0.275 62.944 63.100 0.199 0.000 0.808 123 P CB 1.534 33.334 31.700 0.166 0.000 0.966 124 L N 2.696 124.029 121.223 0.183 0.000 2.407 124 L HA 0.384 4.724 4.340 0.000 0.000 0.261 124 L C 1.047 177.987 176.870 0.118 0.000 1.108 124 L CA -0.746 54.180 54.840 0.143 0.000 0.995 124 L CB 0.177 42.329 42.059 0.155 0.000 1.349 124 L HN 0.390 nan 8.230 nan 0.000 0.423 125 A N 3.710 126.589 122.820 0.098 0.000 2.561 125 A HA 0.306 4.626 4.320 0.000 0.000 0.234 125 A C -2.158 175.458 177.584 0.053 0.000 1.055 125 A CA -0.643 51.442 52.037 0.081 0.000 0.756 125 A CB -0.495 18.546 19.000 0.069 0.000 0.986 125 A HN 0.370 nan 8.150 nan 0.000 0.505 126 P HA 0.162 nan 4.420 nan 0.000 0.271 126 P C -0.043 177.269 177.300 0.020 0.000 1.220 126 P CA 0.008 63.117 63.100 0.015 0.000 0.768 126 P CB 0.891 32.598 31.700 0.012 0.000 0.848 127 S N 1.915 117.621 115.700 0.011 0.000 2.562 127 S HA 0.082 4.552 4.470 0.000 0.000 0.281 127 S C 1.578 176.186 174.600 0.013 0.000 1.333 127 S CA 0.144 58.352 58.200 0.013 0.000 1.052 127 S CB 0.135 63.340 63.200 0.008 0.000 0.884 127 S HN 0.509 nan 8.310 nan 0.000 0.506 128 S N 4.333 120.042 115.700 0.015 0.000 2.345 128 S HA -0.117 4.353 4.470 0.000 0.000 0.219 128 S C 1.391 175.998 174.600 0.012 0.000 1.031 128 S CA 1.031 59.240 58.200 0.016 0.000 0.984 128 S CB -0.525 62.684 63.200 0.016 0.000 0.874 128 S HN 0.894 nan 8.310 nan 0.000 0.451 129 K N 1.476 121.881 120.400 0.009 0.000 2.476 129 K HA 0.326 4.646 4.320 0.000 0.000 0.196 129 K C 0.777 177.380 176.600 0.005 0.000 1.025 129 K CA 0.048 56.340 56.287 0.007 0.000 1.138 129 K CB 0.016 32.520 32.500 0.006 0.000 0.860 129 K HN 0.244 nan 8.250 nan 0.000 0.515 134 S N 2.066 117.764 115.700 -0.002 0.000 2.503 134 S HA 0.484 4.955 4.470 0.000 0.000 0.317 134 S C 1.602 176.200 174.600 -0.002 0.000 1.162 134 S CA 0.477 58.676 58.200 -0.001 0.000 1.124 134 S CB -0.284 62.916 63.200 0.001 0.000 1.207 134 S HN 1.593 nan 8.310 nan 0.000 0.538 135 G N 2.417 111.216 108.800 -0.001 0.000 2.249 135 G HA2 -0.107 3.853 3.960 0.000 0.000 0.273 135 G HA3 -0.107 3.853 3.960 0.000 0.000 0.273 135 G C 0.952 175.850 174.900 -0.004 0.000 1.036 135 G CA 0.198 45.297 45.100 -0.002 0.000 0.824 135 G HN 1.753 nan 8.290 nan 0.000 0.504 136 G N -2.523 106.275 108.800 -0.003 0.000 2.162 136 G HA2 -0.079 3.881 3.960 0.000 0.000 0.260 136 G HA3 -0.079 3.881 3.960 0.000 0.000 0.260 136 G C 0.458 175.353 174.900 -0.009 0.000 0.976 136 G CA 0.978 46.076 45.100 -0.004 0.000 0.655 136 G HN 1.709 nan 8.290 nan 0.000 0.533 137 T N 0.592 115.139 114.554 -0.012 0.000 2.909 137 T HA 0.729 5.079 4.350 0.000 0.000 0.286 137 T C 0.350 175.034 174.700 -0.026 0.000 1.002 137 T CA 0.490 62.577 62.100 -0.023 0.000 1.074 137 T CB 1.957 70.811 68.868 -0.024 0.000 0.984 137 T HN 1.475 nan 8.240 nan 0.000 0.495 138 A N 1.209 124.002 122.820 -0.046 0.000 2.435 138 A HA 0.882 5.202 4.320 0.000 0.000 0.304 138 A C -0.761 176.770 177.584 -0.089 0.000 1.064 138 A CA -0.929 51.076 52.037 -0.052 0.000 0.727 138 A CB 1.425 20.396 19.000 -0.047 0.000 1.284 138 A HN 1.086 nan 8.150 nan 0.000 0.415 139 A N 0.992 123.768 122.820 -0.075 0.000 2.371 139 A HA 0.839 5.159 4.320 0.000 0.000 0.311 139 A C -0.736 176.793 177.584 -0.092 0.000 1.068 139 A CA -0.386 51.596 52.037 -0.092 0.000 0.744 139 A CB 0.834 19.815 19.000 -0.032 0.000 1.239 139 A HN 2.189 nan 8.150 nan 0.000 0.435 140 L N -0.300 120.834 121.223 -0.149 0.000 2.491 140 L HA 1.094 5.434 4.340 0.000 0.000 0.254 140 L C -0.060 176.775 176.870 -0.059 0.000 1.048 140 L CA 0.118 54.904 54.840 -0.091 0.000 0.855 140 L CB 1.567 43.539 42.059 -0.146 0.000 1.466 140 L HN 1.554 nan 8.230 nan 0.000 0.409 141 G N -1.191 107.705 108.800 0.159 0.000 2.341 141 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 141 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 141 G C -1.991 173.210 174.900 0.502 0.000 1.274 141 G CA -0.164 45.199 45.100 0.439 0.000 0.853 141 G HN 0.837 nan 8.290 nan 0.000 0.493 142 c N -0.561 118.307 118.600 0.446 0.000 2.626 142 c HA 0.743 5.313 4.570 0.000 0.000 0.310 142 c C -0.562 173.643 174.090 0.192 0.000 1.191 142 c CA -0.523 55.937 56.329 0.219 0.000 1.517 142 c CB 0.907 43.420 42.510 0.005 0.000 2.102 142 c HN 0.780 nan 8.230 nan 0.000 0.479 143 L N 4.422 125.748 121.223 0.171 0.000 2.276 143 L HA 0.633 4.973 4.340 0.000 0.000 0.286 143 L C -0.551 176.374 176.870 0.092 0.000 1.024 143 L CA 0.170 55.119 54.840 0.181 0.000 0.826 143 L CB 1.005 43.221 42.059 0.261 0.000 1.211 143 L HN 0.535 nan 8.230 nan 0.000 0.422 144 V N 5.432 125.398 119.914 0.087 0.000 2.288 144 V HA 0.448 4.568 4.120 0.000 0.000 0.266 144 V C 0.026 176.218 176.094 0.163 0.000 1.048 144 V CA -0.627 61.691 62.300 0.029 0.000 0.842 144 V CB 0.176 31.996 31.823 -0.005 0.000 1.064 144 V HN 0.823 nan 8.190 nan 0.000 0.472 145 K N 2.022 122.481 120.400 0.098 0.000 2.340 145 K HA 0.689 5.009 4.320 0.000 0.000 0.244 145 K C -0.651 176.042 176.600 0.155 0.000 0.973 145 K CA -0.756 55.639 56.287 0.180 0.000 0.828 145 K CB 1.474 34.094 32.500 0.200 0.000 1.226 145 K HN 0.288 nan 8.250 nan 0.000 0.437 146 D N 1.023 121.493 120.400 0.118 0.000 2.956 146 D HA -0.199 4.441 4.640 0.000 0.000 0.240 146 D C -1.219 175.139 176.300 0.096 0.000 1.141 146 D CA 1.395 55.428 54.000 0.056 0.000 0.820 146 D CB -1.326 39.511 40.800 0.063 0.000 0.988 146 D HN 0.628 nan 8.370 nan 0.000 0.417 147 Y N -1.273 119.064 120.300 0.061 0.000 2.605 147 Y HA 0.818 5.368 4.550 0.000 0.000 0.343 147 Y C -1.254 174.804 175.900 0.262 0.000 1.036 147 Y CA -1.814 56.285 58.100 -0.002 0.000 1.065 147 Y CB 1.657 39.972 38.460 -0.242 0.000 1.288 147 Y HN -0.015 nan 8.280 nan 0.000 0.481 148 F N 3.235 123.315 119.950 0.215 0.000 2.654 148 F HA 0.674 5.201 4.527 0.000 0.000 0.314 148 F C -3.168 172.886 175.800 0.423 0.000 1.116 148 F CA -1.934 56.244 58.000 0.296 0.000 1.017 148 F CB 2.389 41.465 39.000 0.127 0.000 1.285 148 F HN 0.472 nan 8.300 nan 0.000 0.448 149 P HA 0.295 nan 4.420 nan 0.000 0.314 149 P C -1.035 176.286 177.300 0.035 0.000 1.306 149 P CA -0.342 62.346 63.100 -0.685 0.000 0.782 149 P CB 1.456 32.534 31.700 -1.036 0.000 1.337 150 E N 0.240 120.366 120.200 -0.123 0.000 2.408 150 E HA 0.177 4.527 4.350 0.000 0.000 0.259 150 E C -1.817 174.730 176.600 -0.088 0.000 1.110 150 E CA -0.811 55.547 56.400 -0.069 0.000 0.929 150 E CB -0.255 29.255 29.700 -0.316 0.000 0.971 150 E HN 0.435 nan 8.360 nan 0.000 0.438 151 P HA 0.320 nan 4.420 nan 0.000 0.292 151 P C -1.323 175.934 177.300 -0.072 0.000 1.311 151 P CA -0.640 62.443 63.100 -0.028 0.000 0.995 151 P CB 1.860 33.528 31.700 -0.054 0.000 1.387 152 V N 0.153 120.005 119.914 -0.103 0.000 2.769 152 V HA 0.719 4.839 4.120 0.000 0.000 0.312 152 V C -0.718 175.305 176.094 -0.119 0.000 1.061 152 V CA -0.418 61.765 62.300 -0.196 0.000 0.931 152 V CB 1.930 33.440 31.823 -0.521 0.000 1.010 152 V HN 0.866 nan 8.190 nan 0.000 0.433 153 T N 3.339 117.829 114.554 -0.107 0.000 2.841 153 T HA 0.842 5.192 4.350 0.000 0.000 0.283 153 T C -0.687 173.958 174.700 -0.092 0.000 1.000 153 T CA -0.589 61.468 62.100 -0.072 0.000 0.977 153 T CB 1.504 70.340 68.868 -0.054 0.000 0.979 153 T HN 0.646 nan 8.240 nan 0.000 0.446 163 S N -0.273 115.456 115.700 0.049 0.000 3.473 163 S HA -0.223 4.247 4.470 0.000 0.000 0.339 163 S C 1.337 175.961 174.600 0.039 0.000 1.148 163 S CA 2.001 60.217 58.200 0.026 0.000 0.969 163 S CB -1.131 62.079 63.200 0.016 0.000 0.936 163 S HN 1.074 nan 8.310 nan 0.000 0.530 164 G N -0.753 108.089 108.800 0.069 0.000 2.232 164 G HA2 -0.132 3.828 3.960 0.000 0.000 0.226 164 G HA3 -0.132 3.828 3.960 0.000 0.000 0.226 164 G C 0.939 175.883 174.900 0.074 0.000 0.996 164 G CA 0.888 46.029 45.100 0.069 0.000 0.626 164 G HN 1.560 nan 8.290 nan 0.000 0.509 165 A N -0.587 122.278 122.820 0.075 0.000 1.940 165 A HA 0.396 4.716 4.320 0.000 0.000 0.219 165 A C 1.342 178.973 177.584 0.077 0.000 1.176 165 A CA 1.919 53.995 52.037 0.064 0.000 0.631 165 A CB -0.095 18.940 19.000 0.058 0.000 0.814 165 A HN 1.423 nan 8.150 nan 0.000 0.446 166 L N 0.581 121.878 121.223 0.122 0.000 2.265 166 L HA 0.531 4.872 4.340 0.000 0.000 0.289 166 L C 0.777 177.707 176.870 0.101 0.000 1.033 166 L CA 1.059 55.967 54.840 0.113 0.000 0.814 166 L CB 1.246 43.409 42.059 0.173 0.000 1.203 166 L HN 0.297 nan 8.230 nan 0.000 0.423 167 T N -1.254 113.320 114.554 0.032 0.000 3.028 167 T HA 0.224 4.574 4.350 0.000 0.000 0.262 167 T C 0.449 175.113 174.700 -0.059 0.000 0.916 167 T CA 0.180 62.287 62.100 0.012 0.000 0.873 167 T CB -0.147 68.734 68.868 0.021 0.000 1.232 167 T HN 0.452 nan 8.240 nan 0.000 0.529 168 S N 1.902 117.561 115.700 -0.069 0.000 2.474 168 S HA 0.627 5.097 4.470 0.000 0.000 0.276 168 S C 0.868 175.366 174.600 -0.169 0.000 1.227 168 S CA 0.102 58.240 58.200 -0.102 0.000 1.050 168 S CB 0.301 63.461 63.200 -0.067 0.000 0.939 168 S HN 1.251 nan 8.310 nan 0.000 0.490 172 H N 1.915 120.896 119.070 -0.149 0.000 2.970 172 H HA 0.498 5.055 4.556 0.000 0.000 0.315 172 H C -0.575 174.555 175.328 -0.331 0.000 0.992 172 H CA -0.392 55.472 56.048 -0.305 0.000 1.363 172 H CB 2.129 31.622 29.762 -0.448 0.000 1.532 172 H HN 0.583 nan 8.280 nan 0.000 0.514 173 T N 5.508 119.997 114.554 -0.110 0.000 2.832 173 T HA 0.258 4.608 4.350 0.000 0.000 0.313 173 T C 0.469 175.108 174.700 -0.102 0.000 1.035 173 T CA -0.457 61.637 62.100 -0.010 0.000 0.950 173 T CB -0.337 68.576 68.868 0.075 0.000 0.984 173 T HN 0.166 nan 8.240 nan 0.000 0.486 174 F N 4.734 124.758 119.950 0.124 0.000 2.490 174 F HA 0.303 4.830 4.527 0.000 0.000 0.336 174 F C -1.271 174.585 175.800 0.093 0.000 1.178 174 F CA -2.084 55.970 58.000 0.090 0.000 1.301 174 F CB -0.009 39.039 39.000 0.079 0.000 1.175 174 F HN 0.320 nan 8.300 nan 0.000 0.593 175 P HA 0.159 nan 4.420 nan 0.000 0.271 175 P C -0.868 176.558 177.300 0.209 0.000 1.216 175 P CA -0.333 62.877 63.100 0.185 0.000 0.776 175 P CB 0.655 32.442 31.700 0.145 0.000 0.881 176 A N 3.147 126.081 122.820 0.191 0.000 2.466 176 A HA 0.325 4.645 4.320 0.000 0.000 0.238 176 A C 0.115 177.847 177.584 0.246 0.000 1.074 176 A CA -0.078 52.102 52.037 0.238 0.000 0.774 176 A CB -0.050 19.093 19.000 0.238 0.000 1.015 176 A HN 0.398 nan 8.150 nan 0.000 0.498 177 V N 2.227 122.297 119.914 0.260 0.000 2.715 177 V HA 0.349 4.469 4.120 0.000 0.000 0.310 177 V C -0.370 175.845 176.094 0.201 0.000 1.054 177 V CA -0.690 61.736 62.300 0.209 0.000 0.928 177 V CB 1.621 33.514 31.823 0.116 0.000 1.007 177 V HN 0.802 nan 8.190 nan 0.000 0.437 178 L N 4.330 125.614 121.223 0.102 0.000 2.295 178 L HA 0.401 4.741 4.340 0.000 0.000 0.288 178 L C 0.270 177.061 176.870 -0.132 0.000 1.079 178 L CA 0.535 55.271 54.840 -0.173 0.000 0.830 178 L CB 0.534 42.498 42.059 -0.159 0.000 1.200 178 L HN 0.714 nan 8.230 nan 0.000 0.438 179 Q N 2.167 121.869 119.800 -0.163 0.000 2.368 179 Q HA 0.351 4.691 4.340 0.000 0.000 0.237 179 Q C 0.651 176.579 176.000 -0.120 0.000 0.987 179 Q CA -0.204 55.537 55.803 -0.103 0.000 0.896 179 Q CB 0.809 29.498 28.738 -0.082 0.000 1.241 179 Q HN 0.850 nan 8.270 nan 0.000 0.485 183 G N 1.518 110.193 108.800 -0.207 0.000 2.179 183 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 183 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 183 G C -0.103 174.567 174.900 -0.384 0.000 0.977 183 G CA 0.518 45.441 45.100 -0.294 0.000 0.641 183 G HN 0.716 nan 8.290 nan 0.000 0.533 184 L N -0.408 120.633 121.223 -0.303 0.000 2.344 184 L HA 0.686 5.026 4.340 0.000 0.000 0.272 184 L C 0.528 177.179 176.870 -0.365 0.000 1.035 184 L CA -1.471 53.213 54.840 -0.259 0.000 0.807 184 L CB 0.951 42.929 42.059 -0.135 0.000 1.237 184 L HN 0.051 nan 8.230 nan 0.000 0.442 185 Y N 0.470 120.579 120.300 -0.319 0.000 2.354 185 Y HA 0.493 5.043 4.550 0.000 0.000 0.322 185 Y C 0.512 176.116 175.900 -0.492 0.000 1.253 185 Y CA -0.045 57.757 58.100 -0.496 0.000 1.272 185 Y CB 1.847 39.798 38.460 -0.847 0.000 1.255 185 Y HN 0.488 nan 8.280 nan 0.000 0.500 186 S N 2.027 117.757 115.700 0.050 0.000 2.543 186 S HA 0.788 5.258 4.470 0.000 0.000 0.274 186 S C -2.137 172.633 174.600 0.284 0.000 1.149 186 S CA -0.657 57.671 58.200 0.213 0.000 0.866 186 S CB 0.545 63.823 63.200 0.130 0.000 1.111 186 S HN 0.650 nan 8.310 nan 0.000 0.457 187 L N 0.448 121.857 121.223 0.311 0.000 2.720 187 L HA 0.928 5.268 4.340 0.000 0.000 0.261 187 L C -0.779 176.234 176.870 0.239 0.000 1.046 187 L CA -0.556 54.444 54.840 0.267 0.000 0.886 187 L CB 1.140 43.376 42.059 0.294 0.000 1.493 187 L HN 0.457 nan 8.230 nan 0.000 0.407 188 S N -0.208 115.658 115.700 0.276 0.000 2.600 188 S HA 0.864 5.334 4.470 0.000 0.000 0.300 188 S C -0.934 173.916 174.600 0.417 0.000 1.087 188 S CA -0.604 57.777 58.200 0.302 0.000 0.965 188 S CB 1.719 65.067 63.200 0.247 0.000 1.089 188 S HN 0.834 nan 8.310 nan 0.000 0.496 189 S N 1.562 117.496 115.700 0.390 0.000 2.733 189 S HA 0.654 5.124 4.470 0.000 0.000 0.294 189 S C -0.727 174.180 174.600 0.510 0.000 1.149 189 S CA -0.606 57.855 58.200 0.435 0.000 1.034 189 S CB 0.297 63.741 63.200 0.407 0.000 1.015 189 S HN 0.663 nan 8.310 nan 0.000 0.486 190 V N 2.348 122.475 119.914 0.356 0.000 3.103 190 V HA 1.010 5.130 4.120 0.000 0.000 0.318 190 V C -0.400 175.608 176.094 -0.144 0.000 1.114 190 V CA -0.788 61.609 62.300 0.163 0.000 1.020 190 V CB 1.634 33.596 31.823 0.231 0.000 1.085 190 V HN 0.763 nan 8.190 nan 0.000 0.446 191 V N 1.797 121.490 119.914 -0.368 0.000 2.737 191 V HA 0.613 4.733 4.120 0.000 0.000 0.298 191 V C -0.160 175.681 176.094 -0.421 0.000 1.163 191 V CA 0.556 62.540 62.300 -0.527 0.000 0.925 191 V CB 2.071 33.300 31.823 -0.991 0.000 1.037 191 V HN 1.525 nan 8.190 nan 0.000 0.433 192 T N 4.317 118.699 114.554 -0.286 0.000 2.856 192 T HA 0.805 5.155 4.350 0.000 0.000 0.292 192 T C -0.271 174.292 174.700 -0.229 0.000 0.980 192 T CA 0.025 61.998 62.100 -0.210 0.000 1.091 192 T CB 1.355 70.154 68.868 -0.115 0.000 0.936 192 T HN 1.852 nan 8.240 nan 0.000 0.503 193 V N -0.730 119.061 119.914 -0.204 0.000 3.012 193 V HA 0.717 4.837 4.120 0.000 0.000 0.307 193 V C -3.013 173.035 176.094 -0.076 0.000 1.166 193 V CA -2.921 59.289 62.300 -0.150 0.000 0.974 193 V CB 1.828 33.521 31.823 -0.216 0.000 1.040 193 V HN 0.802 nan 8.190 nan 0.000 0.428 194 P HA -0.013 nan 4.420 nan 0.000 0.258 194 P C 1.095 178.398 177.300 0.006 0.000 1.172 194 P CA 0.972 64.067 63.100 -0.008 0.000 0.762 194 P CB 1.218 32.922 31.700 0.006 0.000 0.764 195 S N 3.603 119.302 115.700 -0.001 0.000 2.387 195 S HA -0.162 4.308 4.470 0.000 0.000 0.230 195 S C 1.524 176.138 174.600 0.024 0.000 1.035 195 S CA 1.752 59.957 58.200 0.008 0.000 1.014 195 S CB -0.815 62.387 63.200 0.003 0.000 0.836 195 S HN 0.606 nan 8.310 nan 0.000 0.466 196 S N 0.611 116.324 115.700 0.021 0.000 2.942 196 S HA 0.211 4.681 4.470 0.000 0.000 0.244 196 S C 0.889 175.509 174.600 0.033 0.000 1.011 196 S CA 0.412 58.626 58.200 0.024 0.000 1.102 196 S CB -0.238 62.971 63.200 0.016 0.000 0.812 196 S HN 0.665 nan 8.310 nan 0.000 0.486 197 S N -0.273 115.459 115.700 0.053 0.000 2.817 197 S HA 0.282 4.752 4.470 0.000 0.000 0.262 197 S C 0.618 175.280 174.600 0.102 0.000 1.051 197 S CA -0.495 57.746 58.200 0.067 0.000 1.185 197 S CB -0.639 62.612 63.200 0.084 0.000 1.152 197 S HN 0.441 nan 8.310 nan 0.000 0.653 198 L N 2.205 123.493 121.223 0.108 0.000 2.855 198 L HA 0.358 4.698 4.340 0.000 0.000 0.257 198 L C 1.445 178.369 176.870 0.089 0.000 1.206 198 L CA 0.576 55.502 54.840 0.142 0.000 1.042 198 L CB -0.527 41.596 42.059 0.106 0.000 1.321 198 L HN 0.655 nan 8.230 nan 0.000 0.417 199 G N -1.460 107.373 108.800 0.055 0.000 3.934 199 G HA2 0.051 4.011 3.960 0.000 0.000 0.212 199 G HA3 0.051 4.011 3.960 0.000 0.000 0.212 199 G C 0.270 175.173 174.900 0.005 0.000 1.126 199 G CA 0.482 45.599 45.100 0.028 0.000 0.877 199 G HN 0.304 nan 8.290 nan 0.000 0.556 206 Y N 2.783 123.155 120.300 0.120 0.000 2.326 206 Y HA 0.725 5.275 4.550 0.000 0.000 0.331 206 Y C 0.083 176.145 175.900 0.270 0.000 0.962 206 Y CA -1.162 57.067 58.100 0.215 0.000 1.167 206 Y CB 1.127 39.704 38.460 0.195 0.000 1.148 206 Y HN 0.469 nan 8.280 nan 0.000 0.463 207 I N 4.014 124.831 120.570 0.412 0.000 2.466 207 I HA 0.383 4.553 4.170 0.000 0.000 0.289 207 I C -0.681 175.435 176.117 -0.002 0.000 1.026 207 I CA -0.927 60.483 61.300 0.184 0.000 1.078 207 I CB 1.389 39.436 38.000 0.078 0.000 1.249 207 I HN 0.687 nan 8.210 nan 0.000 0.429 208 c N 3.147 121.500 118.600 -0.411 0.000 2.319 208 c HA 0.602 5.172 4.570 0.000 0.000 0.335 208 c C -0.291 173.505 174.090 -0.491 0.000 1.274 208 c CA -0.817 54.912 56.329 -1.001 0.000 1.806 208 c CB -0.211 41.375 42.510 -1.539 0.000 2.329 208 c HN 0.754 nan 8.230 nan 0.000 0.524 209 N N 2.415 120.868 118.700 -0.412 0.000 2.485 209 N HA 0.514 5.254 4.740 0.000 0.000 0.243 209 N C -0.679 174.695 175.510 -0.226 0.000 0.987 209 N CA -0.356 52.553 53.050 -0.234 0.000 0.940 209 N CB 1.540 39.940 38.487 -0.146 0.000 1.122 209 N HN 0.660 nan 8.380 nan 0.000 0.509 210 V N 2.115 121.909 119.914 -0.199 0.000 2.481 210 V HA 0.427 4.547 4.120 0.000 0.000 0.286 210 V C -0.078 175.941 176.094 -0.125 0.000 1.042 210 V CA -0.611 61.584 62.300 -0.175 0.000 0.928 210 V CB 1.311 33.023 31.823 -0.184 0.000 0.986 210 V HN 0.683 nan 8.190 nan 0.000 0.462 211 N N 1.619 120.253 118.700 -0.110 0.000 2.310 211 N HA 0.368 5.108 4.740 0.000 0.000 0.292 211 N C -1.162 174.320 175.510 -0.046 0.000 1.049 211 N CA -0.555 52.452 53.050 -0.070 0.000 0.849 211 N CB 1.409 39.855 38.487 -0.068 0.000 1.532 211 N HN 0.784 nan 8.380 nan 0.000 0.479 212 H N 3.234 122.224 119.070 -0.134 0.000 2.761 212 H HA 0.221 4.777 4.556 0.000 0.000 0.263 212 H C 0.247 175.530 175.328 -0.075 0.000 1.292 212 H CA -0.218 55.749 56.048 -0.135 0.000 1.540 212 H CB 0.812 30.478 29.762 -0.160 0.000 1.569 212 H HN 0.646 nan 8.280 nan 0.000 0.510 213 K N 3.155 123.412 120.400 -0.238 0.000 2.034 213 K HA -0.130 4.190 4.320 0.000 0.000 0.214 213 K C -0.948 175.542 176.600 -0.183 0.000 1.051 213 K CA 2.128 58.311 56.287 -0.174 0.000 0.931 213 K CB -0.418 31.991 32.500 -0.152 0.000 0.715 213 K HN 0.406 nan 8.250 nan 0.000 0.446 214 P HA -0.201 nan 4.420 nan 0.000 0.218 214 P C 0.766 178.073 177.300 0.012 0.000 1.152 214 P CA 1.910 64.894 63.100 -0.192 0.000 0.857 214 P CB 0.053 31.570 31.700 -0.306 0.000 0.787 215 S N -3.387 112.411 115.700 0.164 0.000 2.593 215 S HA 0.178 4.648 4.470 0.000 0.000 0.236 215 S C 0.709 175.380 174.600 0.119 0.000 0.991 215 S CA -0.345 57.977 58.200 0.204 0.000 0.963 215 S CB -1.031 62.348 63.200 0.298 0.000 0.865 215 S HN -0.014 nan 8.310 nan 0.000 0.488 216 N N 1.850 120.588 118.700 0.063 0.000 2.707 216 N HA -0.141 4.599 4.740 0.000 0.000 0.253 216 N C -1.070 174.462 175.510 0.036 0.000 0.998 216 N CA 1.057 54.123 53.050 0.027 0.000 0.751 216 N CB -1.663 36.833 38.487 0.015 0.000 0.920 216 N HN 0.604 nan 8.380 nan 0.000 0.539 217 T N 1.054 115.645 114.554 0.063 0.000 2.829 217 T HA 0.449 4.800 4.350 0.000 0.000 0.282 217 T C 0.348 175.050 174.700 0.003 0.000 0.990 217 T CA -0.468 61.653 62.100 0.034 0.000 1.028 217 T CB 1.969 70.861 68.868 0.041 0.000 0.951 217 T HN 0.285 nan 8.240 nan 0.000 0.460 218 K N 2.551 122.938 120.400 -0.021 0.000 2.601 218 K HA 0.601 4.921 4.320 0.000 0.000 0.249 218 K C -1.830 174.740 176.600 -0.051 0.000 0.966 218 K CA -0.540 55.724 56.287 -0.039 0.000 0.827 218 K CB 1.117 33.598 32.500 -0.032 0.000 1.178 218 K HN 0.389 nan 8.250 nan 0.000 0.437 219 V N 2.907 122.776 119.914 -0.075 0.000 2.656 219 V HA 0.444 4.564 4.120 0.000 0.000 0.307 219 V C -1.234 174.800 176.094 -0.099 0.000 1.051 219 V CA -0.885 61.365 62.300 -0.082 0.000 0.893 219 V CB 2.117 33.880 31.823 -0.100 0.000 0.999 219 V HN 0.762 nan 8.190 nan 0.000 0.426 220 D N 3.119 123.472 120.400 -0.079 0.000 2.454 220 D HA 0.396 5.036 4.640 0.000 0.000 0.247 220 D C -0.465 175.797 176.300 -0.063 0.000 1.129 220 D CA -0.546 53.404 54.000 -0.084 0.000 0.877 220 D CB 1.902 42.669 40.800 -0.055 0.000 1.082 220 D HN 0.306 nan 8.370 nan 0.000 0.537 221 K N 1.428 121.777 120.400 -0.085 0.000 2.213 221 K HA 0.285 4.605 4.320 0.000 0.000 0.270 221 K C -0.474 176.129 176.600 0.005 0.000 1.002 221 K CA -0.628 55.637 56.287 -0.035 0.000 0.868 221 K CB 1.023 33.498 32.500 -0.042 0.000 1.093 221 K HN 0.038 nan 8.250 nan 0.000 0.454 222 K N 4.027 124.458 120.400 0.051 0.000 2.253 222 K HA 0.287 4.607 4.320 0.000 0.000 0.277 222 K C -0.649 176.036 176.600 0.141 0.000 1.053 222 K CA -0.687 55.660 56.287 0.101 0.000 0.892 222 K CB 0.751 33.297 32.500 0.076 0.000 1.102 222 K HN 0.384 nan 8.250 nan 0.000 0.469 227 P HA 0.074 nan 4.420 nan 0.000 0.271 227 P C -0.591 176.742 177.300 0.056 0.000 1.220 227 P CA -0.016 63.126 63.100 0.069 0.000 0.768 227 P CB 0.575 32.313 31.700 0.063 0.000 0.848 233 C N 0.000 119.311 119.300 0.018 0.000 2.653 233 C HA 0.000 4.460 4.460 0.000 0.000 0.325 233 C CA 0.000 59.027 59.018 0.014 0.000 1.963 233 C CB 0.000 27.748 27.740 0.013 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568