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_D 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 0.000 176.531 176.600 -0.114 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 V N 1.913 121.601 119.914 -0.376 0.000 2.617 2 V HA 0.048 4.168 4.120 -0.000 0.000 0.304 2 V C 0.268 176.236 176.094 -0.210 0.000 1.040 2 V CA 0.571 62.566 62.300 -0.508 0.000 1.149 2 V CB 0.521 31.375 31.823 -1.615 0.000 0.914 2 V HN 0.383 nan 8.190 nan 0.000 0.487 3 K N 6.051 126.437 120.400 -0.022 0.000 2.463 3 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 3 K C -1.316 175.324 176.600 0.067 0.000 0.942 3 K CA -0.586 55.716 56.287 0.025 0.000 0.814 3 K CB 1.998 34.508 32.500 0.017 0.000 1.122 3 K HN 0.489 nan 8.250 nan 0.000 0.425 4 L N 5.202 126.462 121.223 0.063 0.000 2.372 4 L HA 0.514 4.853 4.340 -0.000 0.000 0.274 4 L C -1.008 175.894 176.870 0.055 0.000 0.988 4 L CA -0.806 54.067 54.840 0.056 0.000 0.833 4 L CB 1.195 43.284 42.059 0.050 0.000 1.236 4 L HN 0.433 nan 8.230 nan 0.000 0.410 5 L N 3.369 124.611 121.223 0.031 0.000 2.372 5 L HA 0.433 4.772 4.340 -0.000 0.000 0.273 5 L C -0.368 176.535 176.870 0.056 0.000 0.989 5 L CA -0.639 54.230 54.840 0.048 0.000 0.841 5 L CB 2.051 44.129 42.059 0.032 0.000 1.225 5 L HN 0.511 nan 8.230 nan 0.000 0.414 6 E N 1.731 121.991 120.200 0.099 0.000 2.345 6 E HA 0.688 5.038 4.350 -0.000 0.000 0.259 6 E C -0.508 176.165 176.600 0.121 0.000 1.117 6 E CA -0.319 56.172 56.400 0.150 0.000 0.913 6 E CB 1.448 31.284 29.700 0.226 0.000 1.057 6 E HN 0.572 nan 8.360 nan 0.000 0.432 7 S N -1.001 114.778 115.700 0.132 0.000 2.567 7 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 7 S C 0.412 175.055 174.600 0.071 0.000 1.152 7 S CA -0.570 57.681 58.200 0.085 0.000 0.835 7 S CB 1.451 64.692 63.200 0.068 0.000 1.115 7 S HN 0.983 nan 8.310 nan 0.000 0.459 8 G N -0.231 108.588 108.800 0.033 0.000 2.211 8 G HA2 0.082 4.042 3.960 -0.000 0.000 0.201 8 G HA3 0.082 4.042 3.960 -0.000 0.000 0.201 8 G C 0.675 175.551 174.900 -0.039 0.000 0.997 8 G CA 0.153 45.252 45.100 -0.001 0.000 0.652 8 G HN 1.567 nan 8.290 nan 0.000 0.500 9 G N -0.294 108.491 108.800 -0.025 0.000 2.712 9 G HA2 0.717 4.677 3.960 -0.000 0.000 0.258 9 G HA3 0.717 4.677 3.960 -0.000 0.000 0.258 9 G C 0.741 175.621 174.900 -0.033 0.000 1.241 9 G CA 1.188 46.261 45.100 -0.045 0.000 0.923 9 G HN 1.902 nan 8.290 nan 0.000 0.548 10 G N -1.886 106.895 108.800 -0.032 0.000 2.369 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.295 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.295 10 G C -1.494 173.392 174.900 -0.023 0.000 1.298 10 G CA -0.507 44.580 45.100 -0.022 0.000 0.940 10 G HN 1.138 nan 8.290 nan 0.000 0.536 11 L N 1.059 122.274 121.223 -0.013 0.000 2.367 11 L HA 0.788 5.127 4.340 -0.000 0.000 0.275 11 L C 0.742 177.616 176.870 0.008 0.000 1.129 11 L CA 0.639 55.482 54.840 0.005 0.000 0.839 11 L CB 0.616 42.693 42.059 0.030 0.000 1.133 11 L HN 1.714 nan 8.230 nan 0.000 0.453 12 A N 4.136 126.964 122.820 0.014 0.000 2.479 12 A HA 0.819 5.139 4.320 -0.000 0.000 0.296 12 A C -1.116 176.481 177.584 0.022 0.000 1.121 12 A CA -0.695 51.344 52.037 0.002 0.000 0.743 12 A CB 1.274 20.258 19.000 -0.026 0.000 1.323 12 A HN 0.603 nan 8.150 nan 0.000 0.415 13 Q N 1.523 121.329 119.800 0.010 0.000 2.256 13 Q HA 0.497 4.837 4.340 -0.000 0.000 0.257 13 Q C -2.475 173.529 176.000 0.006 0.000 0.936 13 Q CA -1.869 53.944 55.803 0.017 0.000 0.903 13 Q CB 1.102 29.847 28.738 0.011 0.000 1.263 13 Q HN 0.500 nan 8.270 nan 0.000 0.440 14 P HA -0.048 nan 4.420 nan 0.000 0.265 14 P C 0.471 177.767 177.300 -0.008 0.000 1.187 14 P CA 1.100 64.204 63.100 0.007 0.000 0.766 14 P CB 0.592 32.301 31.700 0.015 0.000 0.820 15 G N 1.405 110.193 108.800 -0.020 0.000 2.234 15 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 15 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 15 G C 0.587 175.464 174.900 -0.040 0.000 0.987 15 G CA 0.144 45.227 45.100 -0.030 0.000 0.625 15 G HN 0.909 nan 8.290 nan 0.000 0.532 16 G N -0.505 108.272 108.800 -0.038 0.000 2.535 16 G HA2 0.638 4.598 3.960 -0.000 0.000 0.282 16 G HA3 0.638 4.598 3.960 -0.000 0.000 0.282 16 G C 0.034 174.894 174.900 -0.066 0.000 1.350 16 G CA 0.744 45.817 45.100 -0.046 0.000 1.039 16 G HN 1.043 nan 8.290 nan 0.000 0.509 17 S N -1.633 114.025 115.700 -0.070 0.000 2.632 17 S HA 0.717 5.187 4.470 -0.000 0.000 0.289 17 S C -1.398 173.147 174.600 -0.092 0.000 1.115 17 S CA -0.422 57.724 58.200 -0.090 0.000 0.889 17 S CB 1.924 65.074 63.200 -0.084 0.000 1.116 17 S HN 0.711 nan 8.310 nan 0.000 0.486 18 L N 1.548 122.701 121.223 -0.115 0.000 2.545 18 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 18 L C -1.562 175.226 176.870 -0.136 0.000 0.942 18 L CA -0.307 54.460 54.840 -0.123 0.000 0.855 18 L CB 1.883 43.850 42.059 -0.154 0.000 1.374 18 L HN 0.671 nan 8.230 nan 0.000 0.411 19 K N 4.941 125.278 120.400 -0.104 0.000 2.339 19 K HA 0.638 4.958 4.320 -0.000 0.000 0.264 19 K C -1.581 174.979 176.600 -0.067 0.000 0.986 19 K CA -0.548 55.690 56.287 -0.081 0.000 0.866 19 K CB 0.865 33.342 32.500 -0.038 0.000 1.103 19 K HN 0.726 nan 8.250 nan 0.000 0.441 20 L N 2.007 123.151 121.223 -0.130 0.000 2.360 20 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 20 L C 0.224 177.157 176.870 0.104 0.000 1.057 20 L CA -0.626 54.156 54.840 -0.097 0.000 0.803 20 L CB 1.754 43.615 42.059 -0.329 0.000 1.207 20 L HN 0.599 nan 8.230 nan 0.000 0.445 21 S N 0.709 116.540 115.700 0.217 0.000 2.632 21 S HA 0.675 5.145 4.470 -0.000 0.000 0.289 21 S C -1.453 173.284 174.600 0.229 0.000 1.115 21 S CA -0.546 57.800 58.200 0.243 0.000 0.889 21 S CB 1.913 65.265 63.200 0.253 0.000 1.116 21 S HN 0.740 nan 8.310 nan 0.000 0.486 22 c N 2.938 121.560 118.600 0.036 0.000 2.642 22 c HA 0.843 5.413 4.570 -0.000 0.000 0.344 22 c C -0.249 173.751 174.090 -0.149 0.000 1.110 22 c CA -0.112 56.203 56.329 -0.023 0.000 1.298 22 c CB 0.053 42.500 42.510 -0.105 0.000 1.827 22 c HN 1.103 nan 8.230 nan 0.000 0.467 23 A N 4.228 126.983 122.820 -0.109 0.000 2.292 23 A HA 0.898 5.218 4.320 -0.000 0.000 0.319 23 A C -0.019 177.466 177.584 -0.166 0.000 1.206 23 A CA 0.159 52.094 52.037 -0.170 0.000 0.835 23 A CB 0.894 19.833 19.000 -0.103 0.000 1.164 23 A HN 1.886 nan 8.150 nan 0.000 0.505 24 A N 1.786 124.429 122.820 -0.295 0.000 2.354 24 A HA 0.954 5.274 4.320 -0.000 0.000 0.321 24 A C 0.004 177.427 177.584 -0.268 0.000 1.125 24 A CA 0.091 52.015 52.037 -0.188 0.000 0.799 24 A CB 1.231 20.153 19.000 -0.130 0.000 1.293 24 A HN 2.321 nan 8.150 nan 0.000 0.452 25 S N -1.021 114.597 115.700 -0.137 0.000 2.595 25 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 25 S C 0.259 174.857 174.600 -0.004 0.000 1.145 25 S CA 0.200 58.300 58.200 -0.167 0.000 0.825 25 S CB 0.833 63.971 63.200 -0.104 0.000 1.107 25 S HN 2.692 nan 8.310 nan 0.000 0.461 26 G N 0.084 108.867 108.800 -0.027 0.000 2.175 26 G HA2 0.032 3.992 3.960 -0.000 0.000 0.244 26 G HA3 0.032 3.992 3.960 -0.000 0.000 0.244 26 G C -0.221 174.782 174.900 0.172 0.000 0.982 26 G CA 0.539 45.675 45.100 0.060 0.000 0.641 26 G HN 2.118 nan 8.290 nan 0.000 0.527 27 F N -2.038 117.857 119.950 -0.093 0.000 2.719 27 F HA 0.663 5.190 4.527 -0.000 0.000 0.309 27 F C -0.873 174.957 175.800 0.049 0.000 1.138 27 F CA -1.974 55.988 58.000 -0.063 0.000 0.943 27 F CB 0.606 39.449 39.000 -0.262 0.000 1.304 27 F HN -0.107 nan 8.300 nan 0.000 0.445 28 D N 2.452 122.971 120.400 0.199 0.000 2.540 28 D HA 0.005 4.645 4.640 -0.000 0.000 0.237 28 D C 1.089 177.501 176.300 0.186 0.000 1.181 28 D CA 0.255 54.341 54.000 0.144 0.000 1.119 28 D CB -0.470 40.457 40.800 0.213 0.000 1.119 28 D HN 0.573 nan 8.370 nan 0.000 0.498 29 F N 3.348 123.071 119.950 -0.378 0.000 2.111 29 F HA -0.319 4.208 4.527 -0.000 0.000 0.300 29 F C 2.189 178.014 175.800 0.042 0.000 1.088 29 F CA 2.058 59.879 58.000 -0.298 0.000 1.243 29 F CB 0.027 38.764 39.000 -0.438 0.000 0.996 29 F HN 0.387 nan 8.300 nan 0.000 0.483 30 R N 0.371 120.914 120.500 0.072 0.000 2.249 30 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 30 R C 1.520 177.783 176.300 -0.061 0.000 1.121 30 R CA 1.691 57.780 56.100 -0.018 0.000 0.997 30 R CB -0.686 29.631 30.300 0.027 0.000 0.867 30 R HN 0.317 nan 8.270 nan 0.000 0.465 31 R N -0.755 119.762 120.500 0.029 0.000 2.362 31 R HA 0.185 4.525 4.340 -0.000 0.000 0.227 31 R C -0.533 175.677 176.300 -0.149 0.000 0.905 31 R CA -0.068 55.996 56.100 -0.061 0.000 1.067 31 R CB 0.338 30.597 30.300 -0.069 0.000 1.078 31 R HN 0.149 nan 8.270 nan 0.000 0.516 32 Y N -0.789 119.476 120.300 -0.057 0.000 2.468 32 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 32 Y C -0.097 175.754 175.900 -0.081 0.000 1.021 32 Y CA -1.452 56.660 58.100 0.020 0.000 1.079 32 Y CB 0.887 39.419 38.460 0.120 0.000 1.226 32 Y HN -0.101 nan 8.280 nan 0.000 0.460 33 W N 3.518 124.818 121.300 -0.000 0.000 2.202 33 W HA 0.487 5.147 4.660 -0.000 0.000 0.332 33 W C -0.500 175.990 176.519 -0.049 0.000 1.263 33 W CA -0.339 56.961 57.345 -0.075 0.000 1.223 33 W CB 0.559 29.994 29.460 -0.042 0.000 1.128 33 W HN 0.124 nan 8.180 nan 0.000 0.573 34 M N 2.024 121.691 119.600 0.111 0.000 2.602 34 M HA 0.489 4.968 4.480 -0.000 0.000 0.312 34 M C -0.429 175.860 176.300 -0.017 0.000 1.181 34 M CA -0.692 54.604 55.300 -0.008 0.000 0.910 34 M CB 1.810 34.361 32.600 -0.083 0.000 1.723 34 M HN 0.279 nan 8.290 nan 0.000 0.459 35 T N 0.482 114.933 114.554 -0.172 0.000 2.903 35 T HA 0.607 4.957 4.350 -0.000 0.000 0.299 35 T C -1.670 172.787 174.700 -0.405 0.000 1.093 35 T CA -0.473 61.516 62.100 -0.184 0.000 1.002 35 T CB 1.474 70.308 68.868 -0.056 0.000 1.127 35 T HN 0.570 nan 8.240 nan 0.000 0.488 36 W N 1.357 122.529 121.300 -0.212 0.000 2.532 36 W HA 0.694 5.354 4.660 -0.000 0.000 0.321 36 W C -0.976 175.425 176.519 -0.196 0.000 1.037 36 W CA -0.536 56.724 57.345 -0.142 0.000 1.220 36 W CB 1.582 30.979 29.460 -0.106 0.000 1.361 36 W HN 0.363 nan 8.180 nan 0.000 0.468 37 V N 4.281 124.326 119.914 0.219 0.000 2.841 37 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 37 V C -0.265 176.001 176.094 0.286 0.000 1.090 37 V CA -1.291 61.140 62.300 0.218 0.000 0.930 37 V CB 2.002 34.002 31.823 0.296 0.000 1.014 37 V HN 0.603 nan 8.190 nan 0.000 0.425 38 R N 2.789 123.349 120.500 0.099 0.000 2.912 38 R HA 0.839 5.178 4.340 -0.000 0.000 0.262 38 R C -1.174 175.150 176.300 0.040 0.000 1.057 38 R CA -0.966 55.045 56.100 -0.147 0.000 0.981 38 R CB 2.397 32.257 30.300 -0.734 0.000 1.201 38 R HN 0.631 nan 8.270 nan 0.000 0.484 39 Q N 1.251 121.039 119.800 -0.019 0.000 2.350 39 Q HA 0.448 4.788 4.340 -0.000 0.000 0.255 39 Q C -1.518 174.499 176.000 0.029 0.000 0.951 39 Q CA -0.490 55.371 55.803 0.097 0.000 0.751 39 Q CB 2.170 31.078 28.738 0.283 0.000 1.296 39 Q HN 0.839 nan 8.270 nan 0.000 0.453 40 A N 4.567 127.406 122.820 0.031 0.000 2.332 40 A HA 0.623 4.943 4.320 -0.000 0.000 0.258 40 A C -2.385 175.236 177.584 0.062 0.000 1.087 40 A CA -1.214 50.851 52.037 0.045 0.000 0.802 40 A CB -0.004 19.030 19.000 0.056 0.000 1.042 40 A HN 0.562 nan 8.150 nan 0.000 0.489 41 P HA 0.229 nan 4.420 nan 0.000 0.265 41 P C 0.857 178.198 177.300 0.068 0.000 1.193 41 P CA 1.975 65.117 63.100 0.070 0.000 0.765 41 P CB 0.517 32.269 31.700 0.086 0.000 0.823 42 G N 1.658 110.496 108.800 0.063 0.000 2.203 42 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 42 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 42 G C 0.045 174.977 174.900 0.053 0.000 1.012 42 G CA 0.860 45.994 45.100 0.057 0.000 0.749 42 G HN 0.760 nan 8.290 nan 0.000 0.512 43 K N -1.300 119.135 120.400 0.057 0.000 2.439 43 K HA 0.809 5.129 4.320 -0.000 0.000 0.260 43 K C 0.712 177.348 176.600 0.060 0.000 1.032 43 K CA -0.474 55.847 56.287 0.057 0.000 0.882 43 K CB 1.003 33.540 32.500 0.061 0.000 1.420 43 K HN 0.554 nan 8.250 nan 0.000 0.455 44 G N 0.533 109.369 108.800 0.059 0.000 2.531 44 G HA2 0.405 4.365 3.960 -0.000 0.000 0.281 44 G HA3 0.405 4.365 3.960 -0.000 0.000 0.281 44 G C -0.455 174.501 174.900 0.092 0.000 1.382 44 G CA -1.259 43.878 45.100 0.061 0.000 1.045 44 G HN 0.440 nan 8.290 nan 0.000 0.533 45 L N -0.285 121.000 121.223 0.105 0.000 2.452 45 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 45 L C 0.301 177.270 176.870 0.165 0.000 1.188 45 L CA 0.037 54.979 54.840 0.169 0.000 0.821 45 L CB 0.918 43.099 42.059 0.203 0.000 1.102 45 L HN 0.590 nan 8.230 nan 0.000 0.470 46 E N 1.343 121.653 120.200 0.184 0.000 2.265 46 E HA 0.138 4.488 4.350 -0.000 0.000 0.262 46 E C -1.603 175.123 176.600 0.210 0.000 0.889 46 E CA -0.745 55.756 56.400 0.168 0.000 0.789 46 E CB 1.146 30.905 29.700 0.099 0.000 1.221 46 E HN 0.454 nan 8.360 nan 0.000 0.414 47 W N 6.713 128.041 121.300 0.046 0.000 2.303 47 W HA 0.230 4.890 4.660 -0.000 0.000 0.318 47 W C -0.045 176.465 176.519 -0.015 0.000 1.362 47 W CA 0.016 57.379 57.345 0.030 0.000 1.234 47 W CB 0.535 30.009 29.460 0.023 0.000 1.248 47 W HN 0.682 nan 8.180 nan 0.000 0.546 48 I N 4.441 124.700 120.570 -0.519 0.000 2.729 48 I HA 0.364 4.534 4.170 -0.000 0.000 0.256 48 I C 1.380 176.858 176.117 -1.066 0.000 1.115 48 I CA 0.799 61.712 61.300 -0.645 0.000 1.446 48 I CB -0.361 37.370 38.000 -0.448 0.000 1.176 48 I HN 0.565 nan 8.210 nan 0.000 0.446 49 G N 0.765 108.546 108.800 -1.697 0.000 2.321 49 G HA2 0.322 4.282 3.960 -0.000 0.000 0.298 49 G HA3 0.322 4.282 3.960 -0.000 0.000 0.298 49 G C -2.391 171.998 174.900 -0.850 0.000 1.385 49 G CA -0.584 43.448 45.100 -1.779 0.000 0.856 49 G HN 0.236 nan 8.290 nan 0.000 0.584 50 D N -1.417 118.833 120.400 -0.250 0.000 2.559 50 D HA 0.810 5.450 4.640 -0.000 0.000 0.250 50 D C -0.131 176.247 176.300 0.129 0.000 1.135 50 D CA -0.699 53.373 54.000 0.120 0.000 0.955 50 D CB 2.205 43.293 40.800 0.480 0.000 1.442 50 D HN 0.776 nan 8.370 nan 0.000 0.471 51 I N -1.254 119.390 120.570 0.123 0.000 3.631 51 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 51 I C -2.159 173.693 176.117 -0.443 0.000 1.154 51 I CA -2.652 58.588 61.300 -0.100 0.000 1.092 51 I CB 2.230 40.180 38.000 -0.084 0.000 1.367 51 I HN 0.212 nan 8.210 nan 0.000 0.470 52 P HA -0.050 nan 4.420 nan 0.000 0.211 52 P C -0.112 176.999 177.300 -0.315 0.000 1.191 52 P CA 1.285 64.114 63.100 -0.452 0.000 0.909 52 P CB -0.148 31.337 31.700 -0.358 0.000 0.770 53 D N -1.337 118.891 120.400 -0.286 0.000 2.346 53 D HA 0.015 4.655 4.640 -0.000 0.000 0.248 53 D C 0.056 176.260 176.300 -0.160 0.000 1.173 53 D CA 0.118 54.011 54.000 -0.179 0.000 0.878 53 D CB -1.155 39.562 40.800 -0.137 0.000 0.919 53 D HN -0.095 nan 8.370 nan 0.000 0.513 54 S N -1.157 114.418 115.700 -0.207 0.000 3.225 54 S HA -0.346 4.124 4.470 -0.000 0.000 0.308 54 S C 1.313 175.843 174.600 -0.116 0.000 1.270 54 S CA 1.176 59.290 58.200 -0.144 0.000 1.011 54 S CB -1.444 61.723 63.200 -0.055 0.000 1.138 54 S HN 0.563 nan 8.310 nan 0.000 0.661 55 R N 0.666 121.079 120.500 -0.146 0.000 2.193 55 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 55 R C 0.162 176.419 176.300 -0.071 0.000 1.055 55 R CA 1.185 57.231 56.100 -0.090 0.000 0.995 55 R CB 0.131 30.378 30.300 -0.088 0.000 0.893 55 R HN 0.400 nan 8.270 nan 0.000 0.459 56 T N 0.665 115.136 114.554 -0.138 0.000 2.840 56 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 56 T C -0.509 174.155 174.700 -0.061 0.000 0.991 56 T CA -0.450 61.615 62.100 -0.058 0.000 0.964 56 T CB 1.789 70.645 68.868 -0.020 0.000 0.954 56 T HN -0.038 nan 8.240 nan 0.000 0.438 57 I N 3.926 124.513 120.570 0.028 0.000 2.503 57 I HA 0.306 4.475 4.170 -0.000 0.000 0.282 57 I C -0.575 175.523 176.117 -0.033 0.000 1.059 57 I CA -0.852 60.426 61.300 -0.037 0.000 1.081 57 I CB 1.469 39.440 38.000 -0.049 0.000 1.210 57 I HN 0.481 nan 8.210 nan 0.000 0.450 58 N N 5.871 124.582 118.700 0.019 0.000 2.473 58 N HA 0.484 5.224 4.740 -0.000 0.000 0.291 58 N C -1.272 174.170 175.510 -0.113 0.000 1.083 58 N CA -0.319 52.831 53.050 0.166 0.000 0.951 58 N CB 1.885 40.652 38.487 0.468 0.000 1.164 58 N HN 0.337 nan 8.380 nan 0.000 0.480 59 Y N 0.172 120.610 120.300 0.230 0.000 2.570 59 Y HA 0.346 4.896 4.550 -0.000 0.000 0.345 59 Y C 0.838 176.885 175.900 0.244 0.000 1.014 59 Y CA -1.242 56.888 58.100 0.050 0.000 1.063 59 Y CB 1.363 39.863 38.460 0.067 0.000 1.272 59 Y HN 0.412 nan 8.280 nan 0.000 0.477 60 M N 1.622 121.377 119.600 0.258 0.000 2.226 60 M HA 0.474 4.954 4.480 -0.000 0.000 0.324 60 M C -2.559 173.907 176.300 0.276 0.000 1.112 60 M CA -1.405 54.110 55.300 0.359 0.000 1.176 60 M CB 0.330 33.039 32.600 0.182 0.000 1.430 60 M HN 0.248 nan 8.290 nan 0.000 0.462 61 P HA 0.078 nan 4.420 nan 0.000 0.263 61 P C -1.059 176.350 177.300 0.182 0.000 1.247 61 P CA 0.249 63.461 63.100 0.186 0.000 0.876 61 P CB 0.105 31.894 31.700 0.147 0.000 0.928 62 S N 3.090 118.905 115.700 0.192 0.000 2.903 62 S HA 0.590 5.059 4.470 -0.000 0.000 0.314 62 S C -0.618 174.059 174.600 0.129 0.000 1.177 62 S CA -0.898 57.428 58.200 0.211 0.000 0.859 62 S CB 0.599 64.041 63.200 0.403 0.000 1.265 62 S HN 0.087 nan 8.310 nan 0.000 0.584 63 L N 1.237 122.514 121.223 0.091 0.000 2.399 63 L HA 0.525 4.864 4.340 -0.000 0.000 0.265 63 L C 0.487 177.345 176.870 -0.019 0.000 1.089 63 L CA -0.950 53.904 54.840 0.023 0.000 0.802 63 L CB 0.786 42.840 42.059 -0.008 0.000 1.180 63 L HN 0.731 nan 8.230 nan 0.000 0.454 64 K N 0.972 121.352 120.400 -0.033 0.000 2.489 64 K HA -0.098 4.221 4.320 -0.000 0.000 0.278 64 K C 0.019 176.555 176.600 -0.108 0.000 1.000 64 K CA 0.290 56.537 56.287 -0.067 0.000 1.012 64 K CB 0.200 32.676 32.500 -0.039 0.000 0.903 64 K HN 0.573 nan 8.250 nan 0.000 0.485 65 D N 1.524 121.829 120.400 -0.160 0.000 3.059 65 D HA -0.221 4.419 4.640 -0.000 0.000 0.222 65 D C 0.871 177.057 176.300 -0.190 0.000 1.185 65 D CA 0.827 54.729 54.000 -0.162 0.000 0.904 65 D CB -0.188 40.550 40.800 -0.103 0.000 1.122 65 D HN 0.533 nan 8.370 nan 0.000 0.410 66 K N -0.596 119.669 120.400 -0.224 0.000 2.097 66 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 66 K C 0.522 176.735 176.600 -0.646 0.000 1.049 66 K CA 1.115 57.145 56.287 -0.428 0.000 0.933 66 K CB 0.033 32.262 32.500 -0.451 0.000 0.717 66 K HN 0.266 nan 8.250 nan 0.000 0.442 67 F N -0.726 119.132 119.950 -0.153 0.000 2.577 67 F HA 0.422 4.948 4.527 -0.000 0.000 0.318 67 F C -0.444 175.304 175.800 -0.086 0.000 1.065 67 F CA -1.227 56.726 58.000 -0.078 0.000 0.929 67 F CB 1.255 40.280 39.000 0.043 0.000 1.237 67 F HN -0.322 nan 8.300 nan 0.000 0.468 68 I N 3.163 123.872 120.570 0.232 0.000 2.560 68 I HA 0.303 4.473 4.170 -0.000 0.000 0.278 68 I C -0.704 175.575 176.117 0.270 0.000 1.089 68 I CA -0.170 61.274 61.300 0.239 0.000 1.086 68 I CB 1.027 39.085 38.000 0.097 0.000 1.202 68 I HN 0.387 nan 8.210 nan 0.000 0.471 69 I N 4.736 125.534 120.570 0.380 0.000 2.519 69 I HA 0.570 4.740 4.170 -0.000 0.000 0.287 69 I C 0.495 176.754 176.117 0.238 0.000 1.047 69 I CA 0.195 61.648 61.300 0.256 0.000 1.381 69 I CB 1.044 39.135 38.000 0.151 0.000 1.417 69 I HN 0.731 nan 8.210 nan 0.000 0.540 70 S N 5.829 121.699 115.700 0.284 0.000 2.643 70 S HA 0.818 5.288 4.470 -0.000 0.000 0.270 70 S C -0.910 173.897 174.600 0.346 0.000 1.166 70 S CA -1.173 57.186 58.200 0.266 0.000 0.815 70 S CB 2.553 65.903 63.200 0.249 0.000 1.139 70 S HN 0.808 nan 8.310 nan 0.000 0.472 71 R N -0.328 120.357 120.500 0.308 0.000 2.734 71 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 71 R C -2.352 174.147 176.300 0.331 0.000 1.021 71 R CA -0.793 55.507 56.100 0.333 0.000 0.893 71 R CB 1.099 31.546 30.300 0.244 0.000 1.244 71 R HN 0.516 nan 8.270 nan 0.000 0.464 72 D N 0.417 121.032 120.400 0.358 0.000 2.378 72 D HA 0.266 4.906 4.640 -0.000 0.000 0.265 72 D C -0.274 176.159 176.300 0.222 0.000 1.229 72 D CA -0.460 53.694 54.000 0.257 0.000 0.914 72 D CB 1.321 42.286 40.800 0.276 0.000 1.140 72 D HN 0.544 nan 8.370 nan 0.000 0.516 73 N N 0.997 119.843 118.700 0.243 0.000 2.272 73 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 73 N C 1.732 177.322 175.510 0.133 0.000 1.014 73 N CA 1.047 54.267 53.050 0.283 0.000 0.870 73 N CB 0.119 38.708 38.487 0.169 0.000 0.975 73 N HN 0.430 nan 8.380 nan 0.000 0.433 74 A N 0.129 122.994 122.820 0.075 0.000 1.930 74 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 74 A C 1.641 179.218 177.584 -0.012 0.000 1.175 74 A CA 1.352 53.406 52.037 0.027 0.000 0.627 74 A CB -0.000 19.015 19.000 0.025 0.000 0.815 74 A HN 0.061 nan 8.150 nan 0.000 0.443 75 K N 0.357 120.745 120.400 -0.020 0.000 2.440 75 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 75 K C -0.159 176.304 176.600 -0.228 0.000 1.025 75 K CA -0.214 56.030 56.287 -0.073 0.000 1.135 75 K CB -0.208 32.293 32.500 0.001 0.000 0.856 75 K HN 0.500 nan 8.250 nan 0.000 0.502 76 N N 1.231 119.707 118.700 -0.372 0.000 2.698 76 N HA -0.177 4.563 4.740 -0.000 0.000 0.258 76 N C -1.044 173.772 175.510 -1.156 0.000 0.978 76 N CA 0.779 53.223 53.050 -1.010 0.000 0.777 76 N CB -0.808 37.251 38.487 -0.713 0.000 0.907 76 N HN 0.108 nan 8.380 nan 0.000 0.543 77 S N 0.229 115.436 115.700 -0.821 0.000 2.599 77 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 77 S C -0.467 173.890 174.600 -0.405 0.000 1.105 77 S CA -0.821 57.032 58.200 -0.579 0.000 0.899 77 S CB 2.910 65.903 63.200 -0.345 0.000 1.100 77 S HN 0.320 nan 8.310 nan 0.000 0.482 78 L N 1.932 122.863 121.223 -0.487 0.000 2.386 78 L HA 0.732 5.072 4.340 -0.000 0.000 0.271 78 L C -2.141 174.515 176.870 -0.357 0.000 0.993 78 L CA -0.305 54.418 54.840 -0.195 0.000 0.819 78 L CB 1.102 43.186 42.059 0.042 0.000 1.294 78 L HN 0.703 nan 8.230 nan 0.000 0.414 79 Y N 4.590 125.152 120.300 0.437 0.000 2.524 79 Y HA 0.756 5.306 4.550 -0.000 0.000 0.344 79 Y C -0.897 175.105 175.900 0.170 0.000 1.012 79 Y CA -0.959 57.324 58.100 0.306 0.000 1.068 79 Y CB 2.037 40.581 38.460 0.140 0.000 1.249 79 Y HN 0.555 nan 8.280 nan 0.000 0.468 80 L N 2.357 123.530 121.223 -0.083 0.000 2.441 80 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 80 L C -1.375 175.364 176.870 -0.219 0.000 0.973 80 L CA -0.564 54.012 54.840 -0.440 0.000 0.842 80 L CB 1.706 42.920 42.059 -1.408 0.000 1.239 80 L HN 0.683 nan 8.230 nan 0.000 0.406 81 Q N 4.567 124.324 119.800 -0.071 0.000 2.222 81 Q HA 0.904 5.244 4.340 -0.000 0.000 0.252 81 Q C -1.498 174.451 176.000 -0.085 0.000 0.926 81 Q CA -0.247 55.516 55.803 -0.067 0.000 0.899 81 Q CB 2.143 30.864 28.738 -0.027 0.000 1.250 81 Q HN 0.672 nan 8.270 nan 0.000 0.441 82 L N 1.671 122.844 121.223 -0.083 0.000 2.705 82 L HA 0.509 4.849 4.340 -0.000 0.000 0.260 82 L C -1.019 175.842 176.870 -0.016 0.000 0.921 82 L CA -0.873 53.936 54.840 -0.052 0.000 0.948 82 L CB 1.642 43.674 42.059 -0.044 0.000 1.427 82 L HN 0.633 nan 8.230 nan 0.000 0.432 83 R N 0.082 120.586 120.500 0.007 0.000 2.892 83 R HA 0.612 4.952 4.340 -0.000 0.000 0.265 83 R C 0.962 177.295 176.300 0.054 0.000 1.025 83 R CA -0.098 56.017 56.100 0.026 0.000 0.982 83 R CB 1.694 32.009 30.300 0.025 0.000 1.185 83 R HN 0.568 nan 8.270 nan 0.000 0.484 84 S N -0.033 115.703 115.700 0.060 0.000 2.402 84 S HA -0.183 4.286 4.470 -0.000 0.000 0.233 84 S C 1.052 175.707 174.600 0.093 0.000 1.030 84 S CA 1.224 59.472 58.200 0.080 0.000 1.003 84 S CB -0.379 62.866 63.200 0.076 0.000 0.813 84 S HN 0.708 nan 8.310 nan 0.000 0.477 85 E N 1.598 121.849 120.200 0.085 0.000 2.333 85 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 85 E C 0.927 177.602 176.600 0.124 0.000 1.007 85 E CA 0.988 57.446 56.400 0.096 0.000 0.845 85 E CB -0.601 29.152 29.700 0.088 0.000 0.766 85 E HN 0.709 nan 8.360 nan 0.000 0.507 86 D N -0.264 120.220 120.400 0.141 0.000 2.340 86 D HA 0.008 4.647 4.640 -0.000 0.000 0.220 86 D C -0.172 176.286 176.300 0.262 0.000 1.039 86 D CA 0.179 54.310 54.000 0.219 0.000 0.866 86 D CB 0.149 41.063 40.800 0.190 0.000 0.913 86 D HN -0.154 nan 8.370 nan 0.000 0.523 87 S N 0.819 116.627 115.700 0.180 0.000 2.481 87 S HA 0.520 4.990 4.470 -0.000 0.000 0.282 87 S C 0.162 174.862 174.600 0.166 0.000 1.243 87 S CA -0.225 58.079 58.200 0.173 0.000 1.078 87 S CB 0.597 63.879 63.200 0.136 0.000 0.916 87 S HN 0.325 nan 8.310 nan 0.000 0.495 88 A N 3.246 126.196 122.820 0.217 0.000 2.490 88 A HA 0.535 4.855 4.320 -0.000 0.000 0.292 88 A C -1.657 175.992 177.584 0.109 0.000 1.047 88 A CA -0.822 51.265 52.037 0.083 0.000 0.632 88 A CB 0.519 19.466 19.000 -0.089 0.000 1.323 88 A HN 0.623 nan 8.150 nan 0.000 0.448 89 L N 1.316 122.496 121.223 -0.071 0.000 2.265 89 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 89 L C -1.389 175.241 176.870 -0.401 0.000 1.058 89 L CA -0.408 54.324 54.840 -0.179 0.000 0.809 89 L CB 0.510 42.393 42.059 -0.294 0.000 1.179 89 L HN 0.689 nan 8.230 nan 0.000 0.429 90 Y N 3.901 124.043 120.300 -0.263 0.000 2.367 90 Y HA 0.315 4.865 4.550 -0.000 0.000 0.342 90 Y C -0.445 175.440 175.900 -0.025 0.000 0.979 90 Y CA -0.413 57.645 58.100 -0.071 0.000 1.161 90 Y CB 0.556 39.060 38.460 0.073 0.000 1.155 90 Y HN 0.319 nan 8.280 nan 0.000 0.503 91 Y N 1.538 122.079 120.300 0.402 0.000 2.361 91 Y HA 0.408 4.958 4.550 -0.000 0.000 0.332 91 Y C 0.149 176.096 175.900 0.078 0.000 1.101 91 Y CA -1.251 57.022 58.100 0.289 0.000 1.137 91 Y CB 1.203 39.865 38.460 0.336 0.000 1.207 91 Y HN 0.578 nan 8.280 nan 0.000 0.463 92 c N 4.850 123.448 118.600 -0.003 0.000 2.273 92 c HA 0.864 5.434 4.570 -0.000 0.000 0.328 92 c C -0.672 173.220 174.090 -0.329 0.000 1.275 92 c CA -0.419 55.576 56.329 -0.556 0.000 1.704 92 c CB -1.467 40.740 42.510 -0.504 0.000 2.326 92 c HN 0.622 nan 8.230 nan 0.000 0.517 93 V N 6.952 126.582 119.914 -0.474 0.000 2.735 93 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 93 V C -0.085 175.788 176.094 -0.368 0.000 1.061 93 V CA -0.751 61.238 62.300 -0.518 0.000 0.913 93 V CB 1.660 32.884 31.823 -0.998 0.000 1.005 93 V HN 0.869 nan 8.190 nan 0.000 0.428 94 R N 2.664 122.985 120.500 -0.298 0.000 2.308 94 R HA 0.604 4.944 4.340 -0.000 0.000 0.305 94 R C -1.194 175.037 176.300 -0.116 0.000 1.053 94 R CA -0.617 55.360 56.100 -0.205 0.000 0.957 94 R CB 1.104 31.167 30.300 -0.395 0.000 1.022 94 R HN 0.618 nan 8.270 nan 0.000 0.461 95 L N 4.486 125.737 121.223 0.047 0.000 2.298 95 L HA 0.311 4.651 4.340 -0.000 0.000 0.284 95 L C -1.028 175.982 176.870 0.234 0.000 1.013 95 L CA -0.369 54.534 54.840 0.105 0.000 0.824 95 L CB 1.443 43.590 42.059 0.148 0.000 1.221 95 L HN 0.539 nan 8.230 nan 0.000 0.418 96 D N 4.206 124.709 120.400 0.171 0.000 2.325 96 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 96 D C -1.251 175.115 176.300 0.111 0.000 1.196 96 D CA 0.289 54.412 54.000 0.204 0.000 0.866 96 D CB 0.308 41.199 40.800 0.152 0.000 1.101 96 D HN 0.417 nan 8.370 nan 0.000 0.476 97 F N 3.906 123.811 119.950 -0.075 0.000 2.310 97 F HA 0.194 4.721 4.527 -0.000 0.000 0.365 97 F C -0.435 175.293 175.800 -0.119 0.000 1.080 97 F CA -1.034 56.850 58.000 -0.194 0.000 1.187 97 F CB 0.579 39.353 39.000 -0.376 0.000 1.465 97 F HN 0.131 nan 8.300 nan 0.000 0.496 98 D N 4.262 124.626 120.400 -0.059 0.000 2.396 98 D HA 0.143 4.782 4.640 -0.000 0.000 0.225 98 D C 0.115 176.359 176.300 -0.093 0.000 1.121 98 D CA -0.249 53.733 54.000 -0.031 0.000 0.853 98 D CB 1.345 42.117 40.800 -0.046 0.000 1.043 98 D HN 0.287 nan 8.370 nan 0.000 0.500 99 V N 2.871 122.789 119.914 0.007 0.000 2.836 99 V HA 0.315 4.435 4.120 -0.000 0.000 0.368 99 V C 0.186 176.269 176.094 -0.018 0.000 1.452 99 V CA -0.419 61.873 62.300 -0.012 0.000 1.586 99 V CB -0.994 30.890 31.823 0.102 0.000 1.436 99 V HN 0.408 nan 8.190 nan 0.000 0.541 100 L N 1.416 122.652 121.223 0.022 0.000 2.417 100 L HA 0.454 4.794 4.340 -0.000 0.000 0.258 100 L C 1.009 177.935 176.870 0.093 0.000 1.088 100 L CA -0.399 54.418 54.840 -0.038 0.000 0.975 100 L CB 0.609 42.599 42.059 -0.115 0.000 1.341 100 L HN 0.269 nan 8.230 nan 0.000 0.431 101 D N 1.437 121.852 120.400 0.026 0.000 2.251 101 D HA -0.195 4.445 4.640 -0.000 0.000 0.215 101 D C 0.081 176.374 176.300 -0.011 0.000 1.047 101 D CA 1.997 55.997 54.000 0.001 0.000 0.920 101 D CB 0.010 40.859 40.800 0.082 0.000 1.186 101 D HN 0.163 nan 8.370 nan 0.000 0.482 102 Y N -1.276 119.019 120.300 -0.010 0.000 2.323 102 Y HA 0.350 4.900 4.550 -0.000 0.000 0.331 102 Y C -0.305 175.629 175.900 0.057 0.000 1.092 102 Y CA -0.672 57.460 58.100 0.054 0.000 1.150 102 Y CB 0.992 39.375 38.460 -0.129 0.000 1.200 102 Y HN 0.004 nan 8.280 nan 0.000 0.472 103 W N 0.916 122.241 121.300 0.042 0.000 2.844 103 W HA 0.670 5.330 4.660 -0.000 0.000 0.340 103 W C 0.239 176.789 176.519 0.051 0.000 1.093 103 W CA -1.500 55.847 57.345 0.004 0.000 1.212 103 W CB 1.226 30.631 29.460 -0.092 0.000 1.422 103 W HN 0.672 nan 8.180 nan 0.000 0.515 104 G N 0.291 109.271 108.800 0.300 0.000 2.588 104 G HA2 0.264 4.224 3.960 -0.000 0.000 0.281 104 G HA3 0.264 4.224 3.960 -0.000 0.000 0.281 104 G C 0.007 175.107 174.900 0.334 0.000 1.236 104 G CA -0.490 44.757 45.100 0.245 0.000 0.969 104 G HN 0.581 nan 8.290 nan 0.000 0.504 105 Q N -0.528 119.436 119.800 0.273 0.000 2.403 105 Q HA 0.306 4.646 4.340 -0.000 0.000 0.203 105 Q C 1.174 177.406 176.000 0.387 0.000 0.932 105 Q CA 0.423 56.407 55.803 0.301 0.000 0.945 105 Q CB 0.333 29.178 28.738 0.179 0.000 1.045 105 Q HN 1.020 nan 8.270 nan 0.000 0.511 106 G N 0.817 109.833 108.800 0.361 0.000 2.787 106 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.685 106 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.685 106 G C -0.560 174.398 174.900 0.098 0.000 1.437 106 G CA -0.208 44.981 45.100 0.148 0.000 0.872 106 G HN 0.121 nan 8.290 nan 0.000 0.566 107 T N -0.711 113.896 114.554 0.088 0.000 2.841 107 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 107 T C 0.390 175.136 174.700 0.076 0.000 0.991 107 T CA 0.727 62.879 62.100 0.087 0.000 0.966 107 T CB 1.313 70.244 68.868 0.104 0.000 0.962 107 T HN 1.594 nan 8.240 nan 0.000 0.438 108 S N 3.200 118.930 115.700 0.049 0.000 2.549 108 S HA 0.550 5.020 4.470 -0.000 0.000 0.279 108 S C -0.496 174.132 174.600 0.046 0.000 1.321 108 S CA -0.404 57.827 58.200 0.052 0.000 1.054 108 S CB 0.133 63.346 63.200 0.021 0.000 0.899 108 S HN 0.635 nan 8.310 nan 0.000 0.497 109 V N 5.224 125.190 119.914 0.087 0.000 2.488 109 V HA 0.370 4.490 4.120 -0.000 0.000 0.293 109 V C -0.267 175.869 176.094 0.071 0.000 1.027 109 V CA -0.701 61.618 62.300 0.032 0.000 0.862 109 V CB 1.926 33.701 31.823 -0.081 0.000 1.008 109 V HN 0.923 nan 8.190 nan 0.000 0.428 110 T N 4.310 118.880 114.554 0.027 0.000 2.794 110 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 110 T C -0.217 174.517 174.700 0.057 0.000 0.987 110 T CA -0.370 61.755 62.100 0.042 0.000 0.993 110 T CB 1.729 70.576 68.868 -0.035 0.000 0.939 110 T HN 0.295 nan 8.240 nan 0.000 0.449 111 V N 3.583 123.551 119.914 0.090 0.000 2.288 111 V HA 0.592 4.712 4.120 -0.000 0.000 0.266 111 V C 0.156 176.320 176.094 0.117 0.000 1.048 111 V CA -0.165 62.185 62.300 0.083 0.000 0.842 111 V CB 0.625 32.492 31.823 0.073 0.000 1.064 111 V HN 0.918 nan 8.190 nan 0.000 0.472 112 S N 2.515 118.296 115.700 0.136 0.000 2.607 112 S HA 0.494 4.964 4.470 -0.000 0.000 0.273 112 S C 0.961 175.639 174.600 0.131 0.000 1.148 112 S CA 0.164 58.468 58.200 0.174 0.000 0.833 112 S CB 2.314 65.728 63.200 0.357 0.000 1.130 112 S HN 0.723 nan 8.310 nan 0.000 0.470 113 S N 1.607 117.364 115.700 0.095 0.000 2.470 113 S HA 0.409 4.878 4.470 -0.000 0.000 0.222 113 S C 1.059 175.698 174.600 0.064 0.000 1.024 113 S CA 0.329 58.564 58.200 0.059 0.000 0.931 113 S CB -0.550 62.666 63.200 0.026 0.000 0.791 113 S HN 1.069 nan 8.310 nan 0.000 0.513 114 A N 2.475 125.334 122.820 0.065 0.000 2.455 114 A HA 0.519 4.839 4.320 -0.000 0.000 0.244 114 A C 0.655 178.324 177.584 0.142 0.000 1.099 114 A CA 0.130 52.179 52.037 0.021 0.000 0.786 114 A CB -0.141 18.731 19.000 -0.214 0.000 1.051 114 A HN 0.735 nan 8.150 nan 0.000 0.508 115 S N -0.601 115.167 115.700 0.112 0.000 2.593 115 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 115 S C 0.065 174.824 174.600 0.266 0.000 1.112 115 S CA 0.030 58.325 58.200 0.158 0.000 1.043 115 S CB 1.125 64.374 63.200 0.081 0.000 1.054 115 S HN 1.503 nan 8.310 nan 0.000 0.516 116 T N -0.486 114.205 114.554 0.228 0.000 2.888 116 T HA 0.253 4.603 4.350 -0.000 0.000 0.301 116 T C -0.359 174.462 174.700 0.202 0.000 1.001 116 T CA -0.424 61.820 62.100 0.240 0.000 1.147 116 T CB -0.013 68.904 68.868 0.083 0.000 0.931 116 T HN 0.809 nan 8.240 nan 0.000 0.541 117 K N 3.052 123.634 120.400 0.303 0.000 2.463 117 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 117 K C 0.598 177.402 176.600 0.340 0.000 0.942 117 K CA -0.827 55.610 56.287 0.250 0.000 0.814 117 K CB 1.218 33.855 32.500 0.228 0.000 1.122 117 K HN 0.898 nan 8.250 nan 0.000 0.425 118 G N 4.203 113.131 108.800 0.213 0.000 2.614 118 G HA2 0.196 4.156 3.960 -0.000 0.000 0.239 118 G HA3 0.196 4.156 3.960 -0.000 0.000 0.239 118 G C -2.368 172.714 174.900 0.305 0.000 1.240 118 G CA -0.792 44.469 45.100 0.268 0.000 0.842 118 G HN 0.504 nan 8.290 nan 0.000 0.584 119 P HA 0.367 nan 4.420 nan 0.000 0.285 119 P C -0.783 176.547 177.300 0.050 0.000 1.285 119 P CA -0.616 62.606 63.100 0.204 0.000 0.854 119 P CB 1.941 33.708 31.700 0.112 0.000 1.180 120 S N -0.152 115.552 115.700 0.006 0.000 2.437 120 S HA 0.364 4.833 4.470 -0.000 0.000 0.305 120 S C -0.157 174.170 174.600 -0.456 0.000 1.109 120 S CA -0.579 57.465 58.200 -0.259 0.000 1.099 120 S CB 0.646 63.709 63.200 -0.229 0.000 1.004 120 S HN 0.164 nan 8.310 nan 0.000 0.475 121 V N 5.059 124.654 119.914 -0.533 0.000 2.333 121 V HA 0.449 4.569 4.120 -0.000 0.000 0.274 121 V C -0.882 174.887 176.094 -0.542 0.000 1.028 121 V CA -0.401 61.662 62.300 -0.395 0.000 0.851 121 V CB -0.297 31.388 31.823 -0.231 0.000 1.000 121 V HN 0.691 nan 8.190 nan 0.000 0.456 122 F N 6.553 126.527 119.950 0.041 0.000 2.492 122 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 122 F C -2.062 173.776 175.800 0.062 0.000 1.079 122 F CA -2.828 55.201 58.000 0.049 0.000 0.967 122 F CB 1.969 41.001 39.000 0.052 0.000 1.169 122 F HN 0.279 nan 8.300 nan 0.000 0.472 123 P HA 0.276 nan 4.420 nan 0.000 0.290 123 P C -0.901 176.510 177.300 0.184 0.000 1.276 123 P CA -0.253 62.964 63.100 0.195 0.000 0.808 123 P CB 1.612 33.408 31.700 0.160 0.000 0.966 124 L N 2.670 124.002 121.223 0.182 0.000 2.407 124 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 124 L C 1.026 177.963 176.870 0.112 0.000 1.108 124 L CA -0.774 54.150 54.840 0.139 0.000 0.995 124 L CB 0.263 42.410 42.059 0.146 0.000 1.349 124 L HN 0.416 nan 8.230 nan 0.000 0.423 125 A N 3.979 126.857 122.820 0.097 0.000 2.561 125 A HA 0.267 4.587 4.320 -0.000 0.000 0.234 125 A C -2.163 175.449 177.584 0.047 0.000 1.055 125 A CA -0.663 51.421 52.037 0.078 0.000 0.756 125 A CB -0.465 18.578 19.000 0.072 0.000 0.986 125 A HN 0.382 nan 8.150 nan 0.000 0.505 126 P HA 0.097 nan 4.420 nan 0.000 0.265 126 P C -0.161 177.148 177.300 0.015 0.000 1.222 126 P CA 0.221 63.325 63.100 0.006 0.000 0.767 126 P CB 0.704 32.406 31.700 0.003 0.000 0.801 127 S N 2.690 118.395 115.700 0.007 0.000 2.509 127 S HA 0.029 4.499 4.470 -0.000 0.000 0.287 127 S C 1.574 176.180 174.600 0.009 0.000 1.248 127 S CA 0.063 58.269 58.200 0.010 0.000 1.089 127 S CB -0.230 62.974 63.200 0.006 0.000 0.900 127 S HN 0.485 nan 8.310 nan 0.000 0.496 128 S N 4.115 119.824 115.700 0.015 0.000 2.419 128 S HA -0.165 4.304 4.470 -0.000 0.000 0.235 128 S C 1.105 175.711 174.600 0.011 0.000 1.019 128 S CA 1.143 59.353 58.200 0.016 0.000 0.982 128 S CB -0.422 62.789 63.200 0.018 0.000 0.789 128 S HN 0.854 nan 8.310 nan 0.000 0.490 129 K N 1.333 121.738 120.400 0.008 0.000 2.577 129 K HA 0.474 4.794 4.320 -0.000 0.000 0.210 129 K C 0.001 176.603 176.600 0.003 0.000 1.048 129 K CA -0.336 55.955 56.287 0.006 0.000 1.188 129 K CB 0.276 32.780 32.500 0.006 0.000 0.910 129 K HN 0.124 nan 8.250 nan 0.000 0.483 134 S N 1.977 117.675 115.700 -0.003 0.000 3.870 134 S HA 0.465 4.935 4.470 -0.000 0.000 0.198 134 S C 1.741 176.339 174.600 -0.003 0.000 1.336 134 S CA 0.281 58.479 58.200 -0.003 0.000 1.049 134 S CB -0.836 62.362 63.200 -0.003 0.000 1.412 134 S HN 1.622 nan 8.310 nan 0.000 0.448 135 G N 0.607 109.406 108.800 -0.002 0.000 2.160 135 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.244 135 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.244 135 G C 0.858 175.757 174.900 -0.003 0.000 1.022 135 G CA 0.073 45.172 45.100 -0.002 0.000 0.741 135 G HN 1.537 nan 8.290 nan 0.000 0.508 136 G N -2.532 106.266 108.800 -0.003 0.000 2.194 136 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.236 136 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.236 136 G C 0.360 175.256 174.900 -0.008 0.000 0.987 136 G CA 0.681 45.779 45.100 -0.003 0.000 0.635 136 G HN 1.644 nan 8.290 nan 0.000 0.520 137 T N 1.641 116.188 114.554 -0.012 0.000 2.771 137 T HA 0.684 5.034 4.350 -0.000 0.000 0.291 137 T C 0.467 175.150 174.700 -0.027 0.000 0.954 137 T CA 0.644 62.731 62.100 -0.022 0.000 1.045 137 T CB 1.614 70.469 68.868 -0.021 0.000 0.917 137 T HN 1.259 nan 8.240 nan 0.000 0.484 138 A N 2.549 125.342 122.820 -0.045 0.000 2.330 138 A HA 0.939 5.259 4.320 -0.000 0.000 0.329 138 A C -0.362 177.169 177.584 -0.089 0.000 1.135 138 A CA -0.880 51.125 52.037 -0.053 0.000 0.817 138 A CB 1.126 20.096 19.000 -0.051 0.000 1.269 138 A HN 1.010 nan 8.150 nan 0.000 0.469 139 A N 0.416 123.187 122.820 -0.082 0.000 2.393 139 A HA 0.772 5.092 4.320 -0.000 0.000 0.306 139 A C -0.863 176.657 177.584 -0.106 0.000 1.050 139 A CA -0.414 51.562 52.037 -0.101 0.000 0.724 139 A CB 0.864 19.841 19.000 -0.039 0.000 1.248 139 A HN 2.030 nan 8.150 nan 0.000 0.424 140 L N -0.584 120.537 121.223 -0.170 0.000 2.491 140 L HA 1.100 5.440 4.340 -0.000 0.000 0.254 140 L C 0.031 176.844 176.870 -0.095 0.000 1.048 140 L CA 0.027 54.795 54.840 -0.120 0.000 0.855 140 L CB 1.421 43.365 42.059 -0.192 0.000 1.466 140 L HN 1.567 nan 8.230 nan 0.000 0.409 141 G N -1.424 107.451 108.800 0.125 0.000 2.341 141 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 141 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 141 G C -2.025 173.185 174.900 0.516 0.000 1.274 141 G CA -0.236 45.105 45.100 0.402 0.000 0.853 141 G HN 0.818 nan 8.290 nan 0.000 0.493 142 c N -0.500 118.383 118.600 0.471 0.000 2.563 142 c HA 0.743 5.313 4.570 -0.000 0.000 0.314 142 c C -0.605 173.609 174.090 0.206 0.000 1.199 142 c CA -0.527 55.942 56.329 0.234 0.000 1.564 142 c CB 0.894 43.410 42.510 0.010 0.000 2.173 142 c HN 0.788 nan 8.230 nan 0.000 0.485 143 L N 4.736 126.077 121.223 0.197 0.000 2.277 143 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 143 L C -0.631 176.356 176.870 0.195 0.000 1.028 143 L CA 0.165 55.138 54.840 0.221 0.000 0.835 143 L CB 0.974 43.197 42.059 0.273 0.000 1.215 143 L HN 0.491 nan 8.230 nan 0.000 0.425 144 V N 5.813 125.820 119.914 0.155 0.000 2.320 144 V HA 0.416 4.536 4.120 -0.000 0.000 0.265 144 V C 0.225 176.470 176.094 0.252 0.000 1.048 144 V CA -0.523 61.840 62.300 0.106 0.000 0.865 144 V CB 0.585 32.401 31.823 -0.011 0.000 1.043 144 V HN 0.743 nan 8.190 nan 0.000 0.474 145 K N 2.908 123.476 120.400 0.280 0.000 2.267 145 K HA 0.412 4.732 4.320 -0.000 0.000 0.246 145 K C -0.618 176.175 176.600 0.321 0.000 0.954 145 K CA -0.627 55.856 56.287 0.325 0.000 0.824 145 K CB 1.146 33.855 32.500 0.349 0.000 1.167 145 K HN 0.659 nan 8.250 nan 0.000 0.431 146 D N 2.398 122.946 120.400 0.246 0.000 2.927 146 D HA -0.230 4.410 4.640 -0.000 0.000 0.236 146 D C -1.147 175.311 176.300 0.263 0.000 1.163 146 D CA 1.251 55.357 54.000 0.178 0.000 0.801 146 D CB -1.265 39.628 40.800 0.156 0.000 0.975 146 D HN 0.482 nan 8.370 nan 0.000 0.413 147 Y N -1.332 119.081 120.300 0.189 0.000 2.605 147 Y HA 0.820 5.369 4.550 -0.000 0.000 0.343 147 Y C -1.188 174.954 175.900 0.404 0.000 1.036 147 Y CA -1.800 56.445 58.100 0.242 0.000 1.065 147 Y CB 1.628 40.123 38.460 0.058 0.000 1.288 147 Y HN -0.020 nan 8.280 nan 0.000 0.481 148 F N 3.028 123.229 119.950 0.418 0.000 2.654 148 F HA 0.646 5.172 4.527 -0.000 0.000 0.314 148 F C -3.110 172.964 175.800 0.457 0.000 1.116 148 F CA -1.879 56.317 58.000 0.326 0.000 1.017 148 F CB 2.404 41.469 39.000 0.107 0.000 1.285 148 F HN 0.476 nan 8.300 nan 0.000 0.448 149 P HA 0.283 nan 4.420 nan 0.000 0.314 149 P C -0.984 176.320 177.300 0.007 0.000 1.306 149 P CA -0.318 62.392 63.100 -0.650 0.000 0.782 149 P CB 1.383 32.523 31.700 -0.934 0.000 1.337 150 E N 0.272 120.377 120.200 -0.159 0.000 2.408 150 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 150 E C -1.800 174.782 176.600 -0.031 0.000 1.110 150 E CA -0.672 55.627 56.400 -0.169 0.000 0.929 150 E CB -0.225 29.226 29.700 -0.415 0.000 0.971 150 E HN 0.437 nan 8.360 nan 0.000 0.438 151 P HA 0.337 nan 4.420 nan 0.000 0.292 151 P C -1.265 175.963 177.300 -0.119 0.000 1.311 151 P CA -0.660 62.413 63.100 -0.044 0.000 0.995 151 P CB 1.954 33.629 31.700 -0.041 0.000 1.387 152 V N 0.078 119.847 119.914 -0.240 0.000 2.715 152 V HA 0.724 4.843 4.120 -0.000 0.000 0.310 152 V C -0.654 175.332 176.094 -0.181 0.000 1.054 152 V CA -0.413 61.671 62.300 -0.361 0.000 0.928 152 V CB 1.865 33.220 31.823 -0.781 0.000 1.007 152 V HN 0.877 nan 8.190 nan 0.000 0.437 153 T N 3.370 117.842 114.554 -0.137 0.000 2.829 153 T HA 0.838 5.188 4.350 -0.000 0.000 0.280 153 T C -0.709 173.926 174.700 -0.108 0.000 0.999 153 T CA -0.552 61.496 62.100 -0.086 0.000 0.983 153 T CB 1.453 70.290 68.868 -0.051 0.000 0.968 153 T HN 0.682 nan 8.240 nan 0.000 0.446 163 S N -0.232 115.496 115.700 0.046 0.000 3.419 163 S HA -0.202 4.268 4.470 -0.000 0.000 0.350 163 S C 1.354 175.976 174.600 0.037 0.000 1.128 163 S CA 1.994 60.207 58.200 0.023 0.000 0.999 163 S CB -1.176 62.032 63.200 0.014 0.000 0.923 163 S HN 1.109 nan 8.310 nan 0.000 0.522 164 G N -0.716 108.124 108.800 0.065 0.000 2.232 164 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.226 164 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.226 164 G C 0.945 175.886 174.900 0.068 0.000 0.996 164 G CA 0.882 46.021 45.100 0.064 0.000 0.626 164 G HN 1.563 nan 8.290 nan 0.000 0.509 165 A N -0.567 122.295 122.820 0.070 0.000 1.940 165 A HA 0.392 4.712 4.320 -0.000 0.000 0.219 165 A C 1.352 178.978 177.584 0.070 0.000 1.176 165 A CA 1.918 53.990 52.037 0.059 0.000 0.631 165 A CB -0.102 18.929 19.000 0.052 0.000 0.814 165 A HN 1.424 nan 8.150 nan 0.000 0.446 166 L N 0.655 121.946 121.223 0.114 0.000 2.265 166 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 166 L C 0.788 177.714 176.870 0.093 0.000 1.033 166 L CA 1.060 55.964 54.840 0.106 0.000 0.814 166 L CB 1.272 43.430 42.059 0.165 0.000 1.203 166 L HN 0.301 nan 8.230 nan 0.000 0.423 167 T N -0.849 113.722 114.554 0.027 0.000 3.029 167 T HA 0.180 4.530 4.350 -0.000 0.000 0.256 167 T C 0.679 175.340 174.700 -0.065 0.000 0.914 167 T CA 0.346 62.449 62.100 0.005 0.000 0.880 167 T CB -0.168 68.707 68.868 0.012 0.000 1.246 167 T HN 0.480 nan 8.240 nan 0.000 0.523 168 S N 1.073 116.731 115.700 -0.070 0.000 2.499 168 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 168 S C 0.812 175.312 174.600 -0.166 0.000 1.257 168 S CA 0.759 58.897 58.200 -0.103 0.000 1.050 168 S CB -0.486 62.675 63.200 -0.065 0.000 0.937 168 S HN 1.459 nan 8.310 nan 0.000 0.490 172 H N 2.017 121.004 119.070 -0.139 0.000 2.970 172 H HA 0.489 5.045 4.556 -0.000 0.000 0.315 172 H C -0.629 174.524 175.328 -0.292 0.000 0.992 172 H CA -0.383 55.498 56.048 -0.280 0.000 1.363 172 H CB 2.142 31.657 29.762 -0.411 0.000 1.532 172 H HN 0.570 nan 8.280 nan 0.000 0.514 173 T N 5.266 119.762 114.554 -0.097 0.000 2.801 173 T HA 0.261 4.611 4.350 -0.000 0.000 0.306 173 T C 0.477 175.122 174.700 -0.093 0.000 1.020 173 T CA -0.484 61.614 62.100 -0.004 0.000 0.948 173 T CB -0.173 68.740 68.868 0.075 0.000 0.962 173 T HN 0.162 nan 8.240 nan 0.000 0.465 174 F N 4.825 124.843 119.950 0.113 0.000 2.496 174 F HA 0.295 4.822 4.527 -0.000 0.000 0.344 174 F C -1.189 174.655 175.800 0.074 0.000 1.155 174 F CA -1.929 56.119 58.000 0.081 0.000 1.302 174 F CB 0.031 39.075 39.000 0.073 0.000 1.159 174 F HN 0.331 nan 8.300 nan 0.000 0.595 175 P HA 0.175 nan 4.420 nan 0.000 0.271 175 P C -0.940 176.462 177.300 0.170 0.000 1.216 175 P CA -0.363 62.831 63.100 0.156 0.000 0.776 175 P CB 0.726 32.499 31.700 0.122 0.000 0.881 176 A N 3.043 125.943 122.820 0.132 0.000 2.483 176 A HA 0.381 4.701 4.320 -0.000 0.000 0.238 176 A C 0.485 178.161 177.584 0.153 0.000 1.070 176 A CA -0.201 51.928 52.037 0.155 0.000 0.770 176 A CB -0.195 18.869 19.000 0.106 0.000 1.008 176 A HN 0.479 nan 8.150 nan 0.000 0.497 177 V N 0.413 120.436 119.914 0.182 0.000 2.715 177 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 177 V C -0.362 175.860 176.094 0.214 0.000 1.054 177 V CA -1.130 61.270 62.300 0.166 0.000 0.928 177 V CB 1.424 33.307 31.823 0.100 0.000 1.007 177 V HN 0.800 nan 8.190 nan 0.000 0.437 178 L N 3.511 124.842 121.223 0.180 0.000 2.261 178 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 178 L C 0.343 177.202 176.870 -0.017 0.000 1.059 178 L CA 0.381 55.254 54.840 0.056 0.000 0.816 178 L CB 0.532 42.618 42.059 0.045 0.000 1.191 178 L HN 0.902 nan 8.230 nan 0.000 0.431 179 Q N 1.885 121.648 119.800 -0.062 0.000 2.368 179 Q HA 0.343 4.683 4.340 -0.000 0.000 0.237 179 Q C 0.608 176.562 176.000 -0.077 0.000 0.987 179 Q CA -0.178 55.594 55.803 -0.051 0.000 0.896 179 Q CB 0.889 29.601 28.738 -0.044 0.000 1.241 179 Q HN 0.853 nan 8.270 nan 0.000 0.485 183 G N 1.504 110.183 108.800 -0.202 0.000 2.179 183 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 183 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 183 G C -0.118 174.522 174.900 -0.434 0.000 0.977 183 G CA 0.497 45.410 45.100 -0.312 0.000 0.641 183 G HN 0.734 nan 8.290 nan 0.000 0.533 184 L N -0.173 120.862 121.223 -0.312 0.000 2.334 184 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 184 L C 0.548 177.226 176.870 -0.321 0.000 1.036 184 L CA -1.463 53.214 54.840 -0.273 0.000 0.807 184 L CB 0.964 42.955 42.059 -0.114 0.000 1.231 184 L HN 0.071 nan 8.230 nan 0.000 0.438 185 Y N 0.582 120.710 120.300 -0.288 0.000 2.316 185 Y HA 0.488 5.038 4.550 -0.000 0.000 0.324 185 Y C 0.540 176.180 175.900 -0.433 0.000 1.267 185 Y CA -0.225 57.578 58.100 -0.495 0.000 1.311 185 Y CB 1.680 39.569 38.460 -0.951 0.000 1.267 185 Y HN 0.460 nan 8.280 nan 0.000 0.516 186 S N 1.663 117.414 115.700 0.084 0.000 2.543 186 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 186 S C -2.060 172.710 174.600 0.283 0.000 1.149 186 S CA -0.664 57.689 58.200 0.255 0.000 0.866 186 S CB 0.546 63.846 63.200 0.166 0.000 1.111 186 S HN 0.671 nan 8.310 nan 0.000 0.457 187 L N 0.547 121.952 121.223 0.304 0.000 2.671 187 L HA 0.950 5.290 4.340 -0.000 0.000 0.259 187 L C -0.890 176.116 176.870 0.226 0.000 1.021 187 L CA -0.558 54.431 54.840 0.248 0.000 0.871 187 L CB 1.329 43.542 42.059 0.257 0.000 1.472 187 L HN 0.461 nan 8.230 nan 0.000 0.410 188 S N -0.132 115.725 115.700 0.262 0.000 2.600 188 S HA 0.864 5.334 4.470 -0.000 0.000 0.300 188 S C -0.795 174.048 174.600 0.405 0.000 1.087 188 S CA -0.655 57.720 58.200 0.291 0.000 0.965 188 S CB 1.649 64.986 63.200 0.229 0.000 1.089 188 S HN 0.881 nan 8.310 nan 0.000 0.496 189 S N 1.436 117.366 115.700 0.384 0.000 2.733 189 S HA 0.646 5.116 4.470 -0.000 0.000 0.294 189 S C -0.667 174.230 174.600 0.495 0.000 1.149 189 S CA -0.631 57.826 58.200 0.428 0.000 1.034 189 S CB 0.151 63.597 63.200 0.410 0.000 1.015 189 S HN 0.806 nan 8.310 nan 0.000 0.486 190 V N 2.369 122.485 119.914 0.337 0.000 3.103 190 V HA 1.019 5.139 4.120 -0.000 0.000 0.318 190 V C -0.440 175.564 176.094 -0.150 0.000 1.114 190 V CA -0.777 61.608 62.300 0.142 0.000 1.020 190 V CB 1.604 33.556 31.823 0.214 0.000 1.085 190 V HN 0.828 nan 8.190 nan 0.000 0.446 191 V N 1.763 121.459 119.914 -0.363 0.000 2.737 191 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 191 V C -0.206 175.642 176.094 -0.411 0.000 1.163 191 V CA 0.550 62.546 62.300 -0.506 0.000 0.925 191 V CB 2.221 33.483 31.823 -0.935 0.000 1.037 191 V HN 1.511 nan 8.190 nan 0.000 0.433 192 T N 4.059 118.448 114.554 -0.274 0.000 2.845 192 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 192 T C -0.375 174.196 174.700 -0.216 0.000 0.980 192 T CA -0.163 61.814 62.100 -0.205 0.000 1.071 192 T CB 1.375 70.183 68.868 -0.101 0.000 0.941 192 T HN 1.778 nan 8.240 nan 0.000 0.487 193 V N -0.361 119.433 119.914 -0.200 0.000 2.777 193 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 193 V C -2.961 173.094 176.094 -0.066 0.000 1.112 193 V CA -2.808 59.412 62.300 -0.132 0.000 0.917 193 V CB 1.682 33.400 31.823 -0.175 0.000 1.018 193 V HN 0.815 nan 8.190 nan 0.000 0.426 194 P HA -0.029 nan 4.420 nan 0.000 0.261 194 P C 1.122 178.427 177.300 0.007 0.000 1.165 194 P CA 1.064 64.160 63.100 -0.007 0.000 0.759 194 P CB 0.899 32.601 31.700 0.004 0.000 0.772 195 S N 1.867 117.567 115.700 0.001 0.000 2.447 195 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 195 S C 1.664 176.280 174.600 0.026 0.000 1.006 195 S CA 1.194 59.401 58.200 0.012 0.000 0.957 195 S CB -1.126 62.077 63.200 0.004 0.000 0.773 195 S HN 0.526 nan 8.310 nan 0.000 0.507 196 S N 2.282 117.995 115.700 0.021 0.000 2.469 196 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 196 S C 1.882 176.500 174.600 0.031 0.000 0.998 196 S CA 0.939 59.153 58.200 0.022 0.000 0.957 196 S CB -0.634 62.575 63.200 0.015 0.000 0.764 196 S HN 0.832 nan 8.310 nan 0.000 0.514 197 S N 0.889 116.617 115.700 0.046 0.000 2.535 197 S HA 0.291 4.761 4.470 -0.000 0.000 0.214 197 S C 1.510 176.166 174.600 0.093 0.000 0.980 197 S CA -0.344 57.892 58.200 0.060 0.000 0.907 197 S CB -0.600 62.644 63.200 0.073 0.000 0.790 197 S HN 0.403 nan 8.310 nan 0.000 0.510 198 L N 1.248 122.534 121.223 0.106 0.000 2.137 198 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 198 L C 2.709 179.645 176.870 0.110 0.000 1.085 198 L CA 1.574 56.504 54.840 0.150 0.000 0.760 198 L CB -0.888 41.231 42.059 0.099 0.000 0.893 198 L HN 0.606 nan 8.230 nan 0.000 0.434 199 G N -1.117 107.720 108.800 0.060 0.000 2.404 199 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.213 199 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.213 199 G C 0.943 175.849 174.900 0.010 0.000 1.189 199 G CA 0.722 45.843 45.100 0.035 0.000 0.796 199 G HN 0.425 nan 8.290 nan 0.000 0.532 206 Y N 2.020 122.389 120.300 0.115 0.000 2.329 206 Y HA 0.714 5.264 4.550 -0.000 0.000 0.328 206 Y C -0.181 175.886 175.900 0.278 0.000 0.992 206 Y CA -1.074 57.151 58.100 0.209 0.000 1.151 206 Y CB 1.197 39.762 38.460 0.176 0.000 1.150 206 Y HN 0.465 nan 8.280 nan 0.000 0.450 207 I N 3.783 124.605 120.570 0.420 0.000 2.498 207 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 207 I C -0.594 175.528 176.117 0.007 0.000 1.032 207 I CA -0.956 60.459 61.300 0.191 0.000 1.073 207 I CB 1.537 39.581 38.000 0.075 0.000 1.251 207 I HN 0.700 nan 8.210 nan 0.000 0.426 208 c N 3.305 121.642 118.600 -0.438 0.000 2.319 208 c HA 0.612 5.182 4.570 -0.000 0.000 0.335 208 c C -0.344 173.434 174.090 -0.521 0.000 1.274 208 c CA -0.733 54.956 56.329 -1.065 0.000 1.806 208 c CB -0.116 41.381 42.510 -1.688 0.000 2.329 208 c HN 0.779 nan 8.230 nan 0.000 0.524 209 N N 2.677 121.117 118.700 -0.434 0.000 2.501 209 N HA 0.522 5.262 4.740 -0.000 0.000 0.245 209 N C -0.699 174.670 175.510 -0.236 0.000 0.974 209 N CA -0.392 52.510 53.050 -0.247 0.000 0.941 209 N CB 1.599 39.995 38.487 -0.151 0.000 1.122 209 N HN 0.660 nan 8.380 nan 0.000 0.507 210 V N 1.907 121.696 119.914 -0.208 0.000 2.481 210 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 210 V C -0.029 175.989 176.094 -0.128 0.000 1.042 210 V CA -0.680 61.510 62.300 -0.183 0.000 0.928 210 V CB 1.257 32.967 31.823 -0.188 0.000 0.986 210 V HN 0.695 nan 8.190 nan 0.000 0.462 211 N N 1.714 120.345 118.700 -0.114 0.000 2.310 211 N HA 0.371 5.111 4.740 -0.000 0.000 0.292 211 N C -1.101 174.396 175.510 -0.023 0.000 1.049 211 N CA -0.593 52.422 53.050 -0.059 0.000 0.849 211 N CB 1.549 40.007 38.487 -0.049 0.000 1.532 211 N HN 0.852 nan 8.380 nan 0.000 0.479 212 H N 3.611 122.612 119.070 -0.114 0.000 2.761 212 H HA 0.230 4.786 4.556 -0.000 0.000 0.263 212 H C 0.188 175.486 175.328 -0.050 0.000 1.292 212 H CA -0.661 55.323 56.048 -0.106 0.000 1.540 212 H CB 0.633 30.321 29.762 -0.123 0.000 1.569 212 H HN 0.410 nan 8.280 nan 0.000 0.510 213 K N 2.411 122.853 120.400 0.071 0.000 2.059 213 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 213 K C -1.004 175.534 176.600 -0.103 0.000 1.050 213 K CA 1.210 57.488 56.287 -0.015 0.000 0.927 213 K CB -1.213 31.295 32.500 0.013 0.000 0.714 213 K HN 0.531 nan 8.250 nan 0.000 0.447 214 P HA -0.156 nan 4.420 nan 0.000 0.218 214 P C 1.158 178.292 177.300 -0.277 0.000 1.152 214 P CA 1.995 64.988 63.100 -0.179 0.000 0.857 214 P CB -0.026 31.621 31.700 -0.087 0.000 0.787 215 S N -3.622 111.764 115.700 -0.523 0.000 2.568 215 S HA 0.191 4.661 4.470 -0.000 0.000 0.232 215 S C 0.573 175.061 174.600 -0.186 0.000 0.975 215 S CA -0.267 57.742 58.200 -0.318 0.000 0.949 215 S CB -1.089 61.901 63.200 -0.349 0.000 0.829 215 S HN -0.032 nan 8.310 nan 0.000 0.479 216 N N 1.096 119.700 118.700 -0.161 0.000 2.710 216 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 216 N C -0.899 174.571 175.510 -0.066 0.000 1.059 216 N CA 1.234 54.233 53.050 -0.085 0.000 0.720 216 N CB -1.618 36.834 38.487 -0.059 0.000 0.983 216 N HN 0.518 nan 8.380 nan 0.000 0.544 217 T N 0.719 115.232 114.554 -0.068 0.000 2.867 217 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 217 T C 0.049 174.736 174.700 -0.021 0.000 1.000 217 T CA -0.317 61.765 62.100 -0.030 0.000 1.042 217 T CB 1.347 70.217 68.868 0.003 0.000 0.973 217 T HN 0.031 nan 8.240 nan 0.000 0.465 218 K N 2.376 122.757 120.400 -0.032 0.000 2.601 218 K HA 0.601 4.921 4.320 -0.000 0.000 0.249 218 K C -1.599 174.968 176.600 -0.055 0.000 0.966 218 K CA -0.652 55.609 56.287 -0.043 0.000 0.827 218 K CB 2.223 34.700 32.500 -0.038 0.000 1.178 218 K HN 0.281 nan 8.250 nan 0.000 0.437 219 V N 2.113 121.981 119.914 -0.076 0.000 2.656 219 V HA 0.352 4.471 4.120 -0.000 0.000 0.307 219 V C -1.112 174.917 176.094 -0.107 0.000 1.051 219 V CA -0.881 61.366 62.300 -0.088 0.000 0.893 219 V CB 2.172 33.932 31.823 -0.105 0.000 0.999 219 V HN 0.667 nan 8.190 nan 0.000 0.426 220 D N 3.197 123.542 120.400 -0.091 0.000 2.454 220 D HA 0.390 5.030 4.640 -0.000 0.000 0.247 220 D C -0.465 175.787 176.300 -0.080 0.000 1.129 220 D CA -0.532 53.410 54.000 -0.096 0.000 0.877 220 D CB 1.901 42.662 40.800 -0.066 0.000 1.082 220 D HN 0.301 nan 8.370 nan 0.000 0.537 221 K N 1.341 121.678 120.400 -0.105 0.000 2.185 221 K HA 0.270 4.590 4.320 -0.000 0.000 0.269 221 K C -0.362 176.232 176.600 -0.010 0.000 0.987 221 K CA -0.590 55.662 56.287 -0.059 0.000 0.865 221 K CB 1.065 33.521 32.500 -0.074 0.000 1.090 221 K HN 0.009 nan 8.250 nan 0.000 0.450 222 K N 4.089 124.511 120.400 0.037 0.000 2.262 222 K HA 0.258 4.578 4.320 -0.000 0.000 0.282 222 K C -0.636 176.046 176.600 0.135 0.000 1.066 222 K CA -0.623 55.720 56.287 0.093 0.000 0.901 222 K CB 0.735 33.277 32.500 0.070 0.000 1.089 222 K HN 0.387 nan 8.250 nan 0.000 0.476 227 P HA 0.057 nan 4.420 nan 0.000 0.271 227 P C -0.531 176.804 177.300 0.058 0.000 1.226 227 P CA -0.062 63.079 63.100 0.068 0.000 0.765 227 P CB 0.524 32.261 31.700 0.062 0.000 0.835 233 C N 0.000 119.313 119.300 0.021 0.000 2.653 233 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 233 C CA 0.000 59.029 59.018 0.018 0.000 1.963 233 C CB 0.000 27.750 27.740 0.016 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568