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 3inu_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVKPGGSLRL ScAASGFTLI NYRMNWVRQA PGKGLEWVSS DATA SEQUENCE ISSSSYIHYA DSVKGRFTIS RDNAENSLYL QLRAEDTAVY YcVREGPRAF DATA SEQUENCE DIWGQGTMVT VSSASTKGPS VFPLAPSSKS TSGGXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 3.330 123.286 119.914 0.070 0.000 2.508 2 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 2 V C 0.083 176.246 176.094 0.114 0.000 1.041 2 V CA 0.829 63.204 62.300 0.124 0.000 1.016 2 V CB 0.337 32.176 31.823 0.026 0.000 0.984 2 V HN 0.632 nan 8.190 nan 0.000 0.478 3 Q N 4.848 124.772 119.800 0.208 0.000 2.804 3 Q HA 0.652 4.992 4.340 -0.000 0.000 0.302 3 Q C -2.187 173.919 176.000 0.177 0.000 0.885 3 Q CA -1.082 54.812 55.803 0.151 0.000 0.759 3 Q CB 2.010 30.797 28.738 0.083 0.000 1.465 3 Q HN 0.473 nan 8.270 nan 0.000 0.432 4 L N 1.842 123.127 121.223 0.104 0.000 2.349 4 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 4 L C -0.993 175.895 176.870 0.030 0.000 0.996 4 L CA -0.749 54.121 54.840 0.051 0.000 0.825 4 L CB 1.672 43.742 42.059 0.017 0.000 1.243 4 L HN 0.489 nan 8.230 nan 0.000 0.412 5 L N 2.176 123.402 121.223 0.005 0.000 2.296 5 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 5 L C -0.231 176.647 176.870 0.012 0.000 1.023 5 L CA -0.644 54.204 54.840 0.014 0.000 0.812 5 L CB 1.325 43.387 42.059 0.005 0.000 1.223 5 L HN 0.528 nan 8.230 nan 0.000 0.421 6 E N 1.840 122.063 120.200 0.039 0.000 2.248 6 E HA 0.662 5.012 4.350 -0.000 0.000 0.272 6 E C -0.720 175.908 176.600 0.047 0.000 1.008 6 E CA -0.512 55.927 56.400 0.064 0.000 0.856 6 E CB 2.096 31.861 29.700 0.108 0.000 1.120 6 E HN 0.771 nan 8.360 nan 0.000 0.397 7 S N 0.023 115.755 115.700 0.053 0.000 2.685 7 S HA 0.880 5.350 4.470 -0.000 0.000 0.282 7 S C 0.132 174.740 174.600 0.014 0.000 1.159 7 S CA -0.511 57.704 58.200 0.024 0.000 0.833 7 S CB 1.683 64.894 63.200 0.017 0.000 1.151 7 S HN 0.927 nan 8.310 nan 0.000 0.485 8 G N -0.699 108.090 108.800 -0.018 0.000 2.660 8 G HA2 0.414 4.374 3.960 -0.000 0.000 0.215 8 G HA3 0.414 4.374 3.960 -0.000 0.000 0.215 8 G C 0.431 175.285 174.900 -0.077 0.000 1.345 8 G CA 0.059 45.127 45.100 -0.053 0.000 0.877 8 G HN 2.674 nan 8.290 nan 0.000 0.549 9 G N -2.235 106.491 108.800 -0.123 0.000 2.728 9 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 9 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 9 G C 0.966 175.796 174.900 -0.116 0.000 1.342 9 G CA 0.911 45.932 45.100 -0.132 0.000 0.866 9 G HN 3.295 nan 8.290 nan 0.000 0.534 10 G N -1.935 106.797 108.800 -0.113 0.000 2.337 10 G HA2 0.444 4.404 3.960 -0.000 0.000 0.197 10 G HA3 0.444 4.404 3.960 -0.000 0.000 0.197 10 G C -0.559 174.275 174.900 -0.109 0.000 1.238 10 G CA 0.255 45.285 45.100 -0.117 0.000 1.119 10 G HN 2.259 nan 8.290 nan 0.000 0.514 11 L N 0.129 121.295 121.223 -0.096 0.000 2.357 11 L HA 0.899 5.239 4.340 -0.000 0.000 0.273 11 L C 0.135 176.982 176.870 -0.040 0.000 1.080 11 L CA -0.394 54.408 54.840 -0.063 0.000 0.803 11 L CB 1.541 43.578 42.059 -0.037 0.000 1.174 11 L HN 1.748 nan 8.230 nan 0.000 0.443 12 V N 4.592 124.498 119.914 -0.013 0.000 2.882 12 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 12 V C -0.884 175.215 176.094 0.009 0.000 1.273 12 V CA -0.888 61.399 62.300 -0.021 0.000 0.949 12 V CB 1.998 33.781 31.823 -0.066 0.000 1.071 12 V HN 0.862 nan 8.190 nan 0.000 0.432 13 K N 6.069 126.475 120.400 0.010 0.000 2.319 13 K HA 0.364 4.684 4.320 -0.000 0.000 0.265 13 K C -2.549 174.061 176.600 0.016 0.000 1.000 13 K CA -1.326 54.974 56.287 0.023 0.000 0.943 13 K CB 0.386 32.895 32.500 0.015 0.000 0.950 13 K HN 0.472 nan 8.250 nan 0.000 0.485 14 P HA -0.037 nan 4.420 nan 0.000 0.268 14 P C 0.648 177.956 177.300 0.012 0.000 1.204 14 P CA 0.622 63.737 63.100 0.025 0.000 0.768 14 P CB 0.615 32.333 31.700 0.030 0.000 0.842 15 G N 1.516 110.322 108.800 0.010 0.000 2.253 15 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 15 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 15 G C 0.678 175.571 174.900 -0.013 0.000 0.998 15 G CA 0.015 45.115 45.100 0.001 0.000 0.621 15 G HN 0.892 nan 8.290 nan 0.000 0.524 16 G N -0.422 108.366 108.800 -0.019 0.000 2.588 16 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 16 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 16 G C -0.065 174.795 174.900 -0.067 0.000 1.307 16 G CA 0.813 45.890 45.100 -0.039 0.000 1.016 16 G HN 0.942 nan 8.290 nan 0.000 0.503 17 S N -1.471 114.176 115.700 -0.089 0.000 2.570 17 S HA 0.701 5.171 4.470 -0.000 0.000 0.286 17 S C -1.412 173.093 174.600 -0.158 0.000 1.099 17 S CA -0.374 57.746 58.200 -0.133 0.000 0.913 17 S CB 1.789 64.919 63.200 -0.117 0.000 1.085 17 S HN 0.445 nan 8.310 nan 0.000 0.480 18 L N 2.127 123.216 121.223 -0.225 0.000 2.472 18 L HA 0.597 4.937 4.340 -0.000 0.000 0.260 18 L C -0.966 175.735 176.870 -0.280 0.000 0.963 18 L CA -0.341 54.355 54.840 -0.241 0.000 0.829 18 L CB 1.951 43.830 42.059 -0.301 0.000 1.348 18 L HN 0.608 nan 8.230 nan 0.000 0.408 19 R N 4.482 124.850 120.500 -0.220 0.000 2.409 19 R HA 0.590 4.930 4.340 -0.000 0.000 0.313 19 R C -1.680 174.514 176.300 -0.177 0.000 0.953 19 R CA -0.553 55.424 56.100 -0.204 0.000 0.849 19 R CB 0.920 31.145 30.300 -0.125 0.000 1.171 19 R HN 0.712 nan 8.270 nan 0.000 0.458 20 L N 2.276 123.337 121.223 -0.270 0.000 2.399 20 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 20 L C 0.235 177.119 176.870 0.023 0.000 1.114 20 L CA -0.513 54.203 54.840 -0.207 0.000 0.804 20 L CB 1.746 43.504 42.059 -0.502 0.000 1.146 20 L HN 0.590 nan 8.230 nan 0.000 0.451 21 S N 0.263 116.035 115.700 0.120 0.000 2.568 21 S HA 0.572 5.042 4.470 -0.000 0.000 0.293 21 S C -1.252 173.424 174.600 0.127 0.000 1.089 21 S CA -0.554 57.713 58.200 0.111 0.000 0.945 21 S CB 2.191 65.442 63.200 0.085 0.000 1.077 21 S HN 0.679 nan 8.310 nan 0.000 0.485 22 c N 2.305 120.880 118.600 -0.041 0.000 2.608 22 c HA 0.837 5.407 4.570 -0.000 0.000 0.325 22 c C -0.648 173.345 174.090 -0.161 0.000 1.147 22 c CA -0.245 56.036 56.329 -0.079 0.000 1.359 22 c CB -0.033 42.377 42.510 -0.167 0.000 1.912 22 c HN 1.003 nan 8.230 nan 0.000 0.466 23 A N 4.001 126.754 122.820 -0.112 0.000 2.331 23 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 23 A C -0.102 177.400 177.584 -0.138 0.000 1.138 23 A CA -0.019 51.943 52.037 -0.126 0.000 0.790 23 A CB 1.038 19.988 19.000 -0.083 0.000 1.206 23 A HN 1.785 nan 8.150 nan 0.000 0.470 24 A N 2.088 124.768 122.820 -0.233 0.000 2.331 24 A HA 0.711 5.031 4.320 -0.000 0.000 0.283 24 A C 0.415 177.806 177.584 -0.322 0.000 1.142 24 A CA 0.194 51.999 52.037 -0.388 0.000 0.812 24 A CB 0.175 18.610 19.000 -0.942 0.000 1.074 24 A HN 1.934 nan 8.150 nan 0.000 0.497 25 S N 0.813 116.396 115.700 -0.195 0.000 2.571 25 S HA 0.681 5.151 4.470 -0.000 0.000 0.284 25 S C 0.397 175.006 174.600 0.015 0.000 1.128 25 S CA 0.056 58.196 58.200 -0.101 0.000 0.970 25 S CB 1.284 64.463 63.200 -0.035 0.000 1.039 25 S HN 2.580 nan 8.310 nan 0.000 0.485 26 G N 1.261 110.074 108.800 0.021 0.000 2.157 26 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.239 26 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.239 26 G C -0.231 174.823 174.900 0.256 0.000 0.982 26 G CA 0.392 45.566 45.100 0.124 0.000 0.650 26 G HN 2.006 nan 8.290 nan 0.000 0.527 27 F N -1.695 118.263 119.950 0.012 0.000 2.858 27 F HA 0.728 5.255 4.527 -0.000 0.000 0.319 27 F C -0.470 175.373 175.800 0.071 0.000 1.166 27 F CA -0.627 57.406 58.000 0.054 0.000 0.899 27 F CB 0.811 39.828 39.000 0.029 0.000 1.332 27 F HN 0.502 nan 8.300 nan 0.000 0.461 28 T N 0.705 115.338 114.554 0.131 0.000 2.786 28 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 28 T C 0.327 175.100 174.700 0.122 0.000 0.992 28 T CA -0.595 61.494 62.100 -0.018 0.000 0.954 28 T CB 1.623 70.520 68.868 0.048 0.000 0.934 28 T HN 0.836 nan 8.240 nan 0.000 0.440 29 L N 2.946 124.133 121.223 -0.060 0.000 2.197 29 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 29 L C 2.222 179.204 176.870 0.187 0.000 1.095 29 L CA 1.355 56.257 54.840 0.104 0.000 0.764 29 L CB -0.657 41.391 42.059 -0.018 0.000 0.897 29 L HN 0.871 nan 8.230 nan 0.000 0.436 30 I N -0.495 120.138 120.570 0.104 0.000 2.423 30 I HA -0.313 3.857 4.170 -0.000 0.000 0.254 30 I C 1.961 178.105 176.117 0.045 0.000 1.151 30 I CA 1.476 62.817 61.300 0.068 0.000 1.421 30 I CB -0.341 37.681 38.000 0.036 0.000 1.079 30 I HN 0.379 nan 8.210 nan 0.000 0.431 31 N N -0.883 117.834 118.700 0.029 0.000 2.376 31 N HA -0.039 4.701 4.740 -0.000 0.000 0.177 31 N C -0.289 175.023 175.510 -0.329 0.000 1.024 31 N CA 0.707 53.616 53.050 -0.235 0.000 0.893 31 N CB -0.010 38.179 38.487 -0.496 0.000 0.980 31 N HN 0.350 nan 8.380 nan 0.000 0.439 32 Y N 0.271 120.633 120.300 0.103 0.000 2.487 32 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 32 Y C 0.663 176.611 175.900 0.080 0.000 1.076 32 Y CA -1.119 57.030 58.100 0.083 0.000 1.115 32 Y CB 1.209 39.722 38.460 0.087 0.000 1.235 32 Y HN -0.309 nan 8.280 nan 0.000 0.468 33 R N 2.450 123.091 120.500 0.234 0.000 2.298 33 R HA 0.380 4.720 4.340 -0.000 0.000 0.310 33 R C -0.966 175.430 176.300 0.161 0.000 1.068 33 R CA -0.317 55.895 56.100 0.186 0.000 0.957 33 R CB 0.354 30.767 30.300 0.188 0.000 1.003 33 R HN 0.594 nan 8.270 nan 0.000 0.454 34 M N 2.712 122.378 119.600 0.109 0.000 2.537 34 M HA 0.412 4.892 4.480 -0.000 0.000 0.324 34 M C -0.470 175.817 176.300 -0.022 0.000 1.187 34 M CA -0.533 54.769 55.300 0.003 0.000 0.993 34 M CB 1.846 34.428 32.600 -0.030 0.000 1.666 34 M HN 0.696 nan 8.290 nan 0.000 0.461 35 N N 0.211 118.791 118.700 -0.199 0.000 2.647 35 N HA 0.511 5.251 4.740 -0.000 0.000 0.266 35 N C -1.923 173.302 175.510 -0.475 0.000 1.373 35 N CA -0.509 52.452 53.050 -0.148 0.000 0.807 35 N CB 2.261 40.728 38.487 -0.033 0.000 1.513 35 N HN 0.514 nan 8.380 nan 0.000 0.505 36 W N 0.629 121.866 121.300 -0.105 0.000 2.702 36 W HA 0.626 5.286 4.660 -0.000 0.000 0.331 36 W C -0.591 175.853 176.519 -0.125 0.000 1.049 36 W CA -0.535 56.761 57.345 -0.082 0.000 1.230 36 W CB 1.548 31.026 29.460 0.030 0.000 1.408 36 W HN -0.010 nan 8.180 nan 0.000 0.492 37 V N 3.626 123.650 119.914 0.184 0.000 2.709 37 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 37 V C -0.273 175.969 176.094 0.246 0.000 1.062 37 V CA -1.289 61.117 62.300 0.177 0.000 0.901 37 V CB 1.894 33.788 31.823 0.118 0.000 1.003 37 V HN 0.606 nan 8.190 nan 0.000 0.425 38 R N 3.136 123.687 120.500 0.086 0.000 2.854 38 R HA 0.840 5.180 4.340 -0.000 0.000 0.271 38 R C -1.148 175.145 176.300 -0.013 0.000 0.994 38 R CA -0.905 55.083 56.100 -0.186 0.000 0.945 38 R CB 2.402 32.265 30.300 -0.729 0.000 1.194 38 R HN 0.649 nan 8.270 nan 0.000 0.476 39 Q N 1.716 121.477 119.800 -0.064 0.000 2.374 39 Q HA 0.412 4.752 4.340 -0.000 0.000 0.250 39 Q C -1.474 174.521 176.000 -0.007 0.000 0.918 39 Q CA -0.528 55.303 55.803 0.047 0.000 0.778 39 Q CB 2.171 31.027 28.738 0.197 0.000 1.328 39 Q HN 0.870 nan 8.270 nan 0.000 0.445 40 A N 4.884 127.707 122.820 0.005 0.000 2.462 40 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 40 A C -2.279 175.329 177.584 0.041 0.000 1.076 40 A CA -0.905 51.145 52.037 0.022 0.000 0.773 40 A CB -0.188 18.834 19.000 0.037 0.000 1.010 40 A HN 0.549 nan 8.150 nan 0.000 0.493 41 P HA 0.169 nan 4.420 nan 0.000 0.260 41 P C 1.050 178.386 177.300 0.060 0.000 1.172 41 P CA 2.114 65.246 63.100 0.053 0.000 0.760 41 P CB 0.424 32.160 31.700 0.060 0.000 0.773 42 G N 1.397 110.231 108.800 0.058 0.000 2.176 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 42 G C 0.257 175.187 174.900 0.050 0.000 0.979 42 G CA 0.055 45.188 45.100 0.055 0.000 0.641 42 G HN 0.500 nan 8.290 nan 0.000 0.530 43 K N 0.150 120.582 120.400 0.052 0.000 2.312 43 K HA 0.730 5.050 4.320 -0.000 0.000 0.236 43 K C 1.068 177.702 176.600 0.057 0.000 1.079 43 K CA -0.116 56.202 56.287 0.052 0.000 0.900 43 K CB 0.341 32.871 32.500 0.051 0.000 1.297 43 K HN 0.352 nan 8.250 nan 0.000 0.498 44 G N 0.112 108.948 108.800 0.059 0.000 2.570 44 G HA2 0.413 4.373 3.960 -0.000 0.000 0.276 44 G HA3 0.413 4.373 3.960 -0.000 0.000 0.276 44 G C -0.424 174.531 174.900 0.093 0.000 1.346 44 G CA -0.585 44.556 45.100 0.069 0.000 1.034 44 G HN 0.266 nan 8.290 nan 0.000 0.512 45 L N -0.342 120.952 121.223 0.118 0.000 2.322 45 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 45 L C 0.096 177.078 176.870 0.186 0.000 1.036 45 L CA -0.406 54.538 54.840 0.174 0.000 0.807 45 L CB 1.774 43.962 42.059 0.216 0.000 1.226 45 L HN 0.582 nan 8.230 nan 0.000 0.433 46 E N 2.388 122.704 120.200 0.193 0.000 2.244 46 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 46 E C -1.524 175.225 176.600 0.248 0.000 0.884 46 E CA -0.783 55.736 56.400 0.199 0.000 0.777 46 E CB 1.336 31.105 29.700 0.115 0.000 1.197 46 E HN 0.500 nan 8.360 nan 0.000 0.416 47 W N 5.656 127.045 121.300 0.150 0.000 2.210 47 W HA 0.167 4.827 4.660 -0.000 0.000 0.330 47 W C -0.410 176.196 176.519 0.144 0.000 1.334 47 W CA 0.113 57.550 57.345 0.154 0.000 1.227 47 W CB 0.980 30.557 29.460 0.195 0.000 1.178 47 W HN 0.389 nan 8.180 nan 0.000 0.560 48 V N 3.565 123.021 119.914 -0.762 0.000 2.911 48 V HA 0.187 4.307 4.120 -0.000 0.000 0.237 48 V C 0.281 175.772 176.094 -1.004 0.000 1.156 48 V CA 1.020 62.962 62.300 -0.597 0.000 1.180 48 V CB 0.314 32.115 31.823 -0.037 0.000 0.932 48 V HN 0.591 nan 8.190 nan 0.000 0.483 49 S N -0.545 114.539 115.700 -1.027 0.000 2.552 49 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 49 S C -1.116 173.484 174.600 -0.001 0.000 1.150 49 S CA 0.164 58.034 58.200 -0.550 0.000 0.849 49 S CB 1.974 65.111 63.200 -0.105 0.000 1.113 49 S HN 0.645 nan 8.310 nan 0.000 0.458 50 S N 3.585 119.392 115.700 0.178 0.000 2.549 50 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 50 S C -0.686 173.903 174.600 -0.018 0.000 1.109 50 S CA -0.612 57.731 58.200 0.238 0.000 0.905 50 S CB 1.525 64.993 63.200 0.447 0.000 1.081 50 S HN 1.025 nan 8.310 nan 0.000 0.477 51 I N 0.322 120.912 120.570 0.034 0.000 3.631 51 I HA 0.558 4.728 4.170 -0.000 0.000 0.294 51 I C 1.044 177.213 176.117 0.087 0.000 1.154 51 I CA -0.592 60.707 61.300 -0.002 0.000 1.092 51 I CB 1.344 39.370 38.000 0.044 0.000 1.367 51 I HN 0.761 nan 8.210 nan 0.000 0.470 52 S N -0.158 115.611 115.700 0.114 0.000 2.388 52 S HA -0.079 4.390 4.470 -0.000 0.000 0.223 52 S C 1.690 176.338 174.600 0.079 0.000 1.034 52 S CA 1.450 59.705 58.200 0.092 0.000 0.963 52 S CB -0.359 62.881 63.200 0.067 0.000 0.827 52 S HN 0.736 nan 8.310 nan 0.000 0.481 53 S N 0.335 116.081 115.700 0.077 0.000 2.607 53 S HA 0.181 4.651 4.470 -0.000 0.000 0.224 53 S C 0.822 175.465 174.600 0.072 0.000 0.969 53 S CA 0.827 59.068 58.200 0.067 0.000 0.927 53 S CB -0.293 62.945 63.200 0.063 0.000 0.772 53 S HN 0.471 nan 8.310 nan 0.000 0.533 54 S N -0.191 115.558 115.700 0.082 0.000 3.261 54 S HA -0.185 4.285 4.470 -0.000 0.000 0.287 54 S C 1.196 175.840 174.600 0.073 0.000 1.281 54 S CA 0.874 59.119 58.200 0.075 0.000 1.053 54 S CB -2.187 61.056 63.200 0.072 0.000 1.251 54 S HN 0.641 nan 8.310 nan 0.000 0.659 55 S N -0.685 115.072 115.700 0.095 0.000 2.421 55 S HA 0.132 4.602 4.470 -0.000 0.000 0.224 55 S C 0.347 175.038 174.600 0.153 0.000 1.035 55 S CA 0.406 58.669 58.200 0.105 0.000 0.953 55 S CB 0.045 63.304 63.200 0.100 0.000 0.810 55 S HN 0.677 nan 8.310 nan 0.000 0.497 56 Y N 2.290 122.623 120.300 0.054 0.000 2.367 56 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 56 Y C -0.846 175.097 175.900 0.072 0.000 0.979 56 Y CA -1.373 56.764 58.100 0.063 0.000 1.161 56 Y CB 0.059 38.561 38.460 0.071 0.000 1.155 56 Y HN -0.004 nan 8.280 nan 0.000 0.503 57 I N 6.397 126.727 120.570 -0.400 0.000 2.647 57 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 57 I C -1.229 174.588 176.117 -0.500 0.000 1.078 57 I CA -0.787 60.237 61.300 -0.460 0.000 1.048 57 I CB 2.338 40.216 38.000 -0.202 0.000 1.239 57 I HN 0.701 nan 8.210 nan 0.000 0.421 58 H N 3.964 122.670 119.070 -0.607 0.000 3.029 58 H HA 0.529 5.085 4.556 -0.000 0.000 0.358 58 H C -1.822 173.299 175.328 -0.344 0.000 1.129 58 H CA -0.465 55.426 56.048 -0.262 0.000 1.230 58 H CB 1.926 31.689 29.762 0.002 0.000 1.827 58 H HN 0.431 nan 8.280 nan 0.000 0.530 59 Y N 1.141 121.684 120.300 0.405 0.000 2.562 59 Y HA 0.610 5.160 4.550 -0.000 0.000 0.343 59 Y C -0.010 175.950 175.900 0.099 0.000 1.025 59 Y CA -0.916 57.217 58.100 0.056 0.000 1.082 59 Y CB 1.913 40.373 38.460 -0.000 0.000 1.264 59 Y HN 0.680 nan 8.280 nan 0.000 0.478 60 A N 0.919 123.711 122.820 -0.046 0.000 2.354 60 A HA 0.203 4.523 4.320 -0.000 0.000 0.269 60 A C 0.539 178.169 177.584 0.078 0.000 1.109 60 A CA -0.448 51.638 52.037 0.081 0.000 0.800 60 A CB 0.170 19.143 19.000 -0.045 0.000 1.045 60 A HN 0.901 nan 8.150 nan 0.000 0.489 61 D N 1.270 121.742 120.400 0.121 0.000 2.190 61 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 61 D C 2.214 178.507 176.300 -0.011 0.000 0.992 61 D CA 2.161 56.202 54.000 0.068 0.000 0.854 61 D CB -0.149 40.701 40.800 0.082 0.000 0.936 61 D HN 0.645 nan 8.370 nan 0.000 0.462 62 S N -0.347 115.333 115.700 -0.035 0.000 2.419 62 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 62 S C 2.028 176.499 174.600 -0.214 0.000 1.016 62 S CA 1.193 59.338 58.200 -0.092 0.000 0.974 62 S CB -0.327 62.830 63.200 -0.072 0.000 0.786 62 S HN 0.314 nan 8.310 nan 0.000 0.492 63 V N -3.002 116.735 119.914 -0.296 0.000 3.605 63 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 63 V C 0.420 176.286 176.094 -0.380 0.000 1.386 63 V CA -0.608 61.355 62.300 -0.561 0.000 1.053 63 V CB -0.589 30.618 31.823 -1.027 0.000 0.857 63 V HN 0.123 nan 8.190 nan 0.000 0.436 64 K N 1.719 121.994 120.400 -0.207 0.000 2.504 64 K HA 0.251 4.571 4.320 -0.000 0.000 0.278 64 K C 1.350 177.831 176.600 -0.200 0.000 1.025 64 K CA 1.437 57.610 56.287 -0.190 0.000 1.093 64 K CB 0.156 32.627 32.500 -0.049 0.000 0.873 64 K HN 0.830 nan 8.250 nan 0.000 0.483 65 G N 3.295 111.948 108.800 -0.246 0.000 2.213 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 65 G C 0.828 175.656 174.900 -0.119 0.000 0.991 65 G CA 0.317 45.325 45.100 -0.154 0.000 0.629 65 G HN 0.685 nan 8.290 nan 0.000 0.517 66 R N -1.455 118.977 120.500 -0.113 0.000 2.492 66 R HA 0.391 4.731 4.340 -0.000 0.000 0.219 66 R C -0.148 176.334 176.300 0.305 0.000 0.886 66 R CA 0.040 56.179 56.100 0.064 0.000 1.003 66 R CB 0.591 30.944 30.300 0.088 0.000 1.345 66 R HN 0.224 nan 8.270 nan 0.000 0.631 67 F N 0.533 120.322 119.950 -0.268 0.000 2.492 67 F HA 0.457 4.984 4.527 -0.000 0.000 0.327 67 F C 0.111 175.739 175.800 -0.287 0.000 1.079 67 F CA -1.209 56.652 58.000 -0.231 0.000 0.967 67 F CB 2.123 41.035 39.000 -0.147 0.000 1.169 67 F HN -0.340 nan 8.300 nan 0.000 0.472 68 T N 4.289 118.872 114.554 0.049 0.000 2.930 68 T HA 0.422 4.772 4.350 -0.000 0.000 0.313 68 T C -0.298 174.524 174.700 0.203 0.000 1.019 68 T CA -0.339 61.840 62.100 0.131 0.000 1.004 68 T CB 0.879 69.765 68.868 0.030 0.000 0.987 68 T HN 0.484 nan 8.240 nan 0.000 0.456 69 I N 2.608 123.405 120.570 0.379 0.000 2.662 69 I HA 0.662 4.832 4.170 -0.000 0.000 0.291 69 I C 0.060 176.305 176.117 0.213 0.000 1.046 69 I CA 0.317 61.767 61.300 0.250 0.000 1.361 69 I CB 1.062 39.193 38.000 0.218 0.000 1.429 69 I HN 0.573 nan 8.210 nan 0.000 0.558 70 S N 6.107 121.960 115.700 0.253 0.000 2.588 70 S HA 0.624 5.094 4.470 -0.000 0.000 0.269 70 S C -1.254 173.547 174.600 0.334 0.000 1.157 70 S CA -0.756 57.590 58.200 0.245 0.000 0.824 70 S CB 1.549 64.873 63.200 0.206 0.000 1.126 70 S HN 0.772 nan 8.310 nan 0.000 0.464 71 R N 1.411 122.090 120.500 0.300 0.000 2.643 71 R HA 0.458 4.798 4.340 -0.000 0.000 0.269 71 R C -2.524 173.929 176.300 0.255 0.000 1.037 71 R CA -0.409 55.847 56.100 0.260 0.000 0.894 71 R CB 1.740 32.133 30.300 0.155 0.000 1.238 71 R HN 0.626 nan 8.270 nan 0.000 0.459 72 D N 2.587 123.132 120.400 0.241 0.000 2.363 72 D HA 0.211 4.851 4.640 -0.000 0.000 0.258 72 D C -0.231 176.130 176.300 0.101 0.000 1.259 72 D CA -0.413 53.700 54.000 0.189 0.000 0.921 72 D CB 0.923 41.897 40.800 0.289 0.000 1.201 72 D HN 0.513 nan 8.370 nan 0.000 0.524 73 N N 1.668 120.411 118.700 0.072 0.000 2.104 73 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 73 N C 1.757 177.282 175.510 0.025 0.000 1.024 73 N CA 1.443 54.519 53.050 0.042 0.000 0.853 73 N CB -0.130 38.383 38.487 0.045 0.000 1.008 73 N HN 0.531 nan 8.380 nan 0.000 0.424 74 A N 0.969 123.808 122.820 0.032 0.000 2.024 74 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 74 A C 1.612 179.205 177.584 0.015 0.000 1.164 74 A CA 1.349 53.399 52.037 0.021 0.000 0.643 74 A CB -0.188 18.827 19.000 0.025 0.000 0.806 74 A HN 0.318 nan 8.150 nan 0.000 0.451 75 E N -1.388 118.828 120.200 0.027 0.000 2.501 75 E HA 0.062 4.412 4.350 -0.000 0.000 0.201 75 E C -0.358 176.230 176.600 -0.021 0.000 1.016 75 E CA -0.245 56.166 56.400 0.019 0.000 0.920 75 E CB 0.084 29.821 29.700 0.063 0.000 1.023 75 E HN 0.523 nan 8.360 nan 0.000 0.474 76 N N 1.064 119.737 118.700 -0.044 0.000 2.721 76 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 76 N C -1.477 173.948 175.510 -0.141 0.000 1.072 76 N CA 0.800 53.782 53.050 -0.113 0.000 0.710 76 N CB -0.827 37.565 38.487 -0.159 0.000 0.993 76 N HN -0.033 nan 8.380 nan 0.000 0.547 77 S N -0.400 115.231 115.700 -0.115 0.000 2.542 77 S HA 0.772 5.242 4.470 -0.000 0.000 0.293 77 S C -0.880 173.508 174.600 -0.352 0.000 1.089 77 S CA -0.734 57.316 58.200 -0.251 0.000 0.961 77 S CB 2.382 65.439 63.200 -0.239 0.000 1.062 77 S HN 0.315 nan 8.310 nan 0.000 0.483 78 L N 2.649 123.575 121.223 -0.495 0.000 2.354 78 L HA 0.765 5.105 4.340 -0.000 0.000 0.269 78 L C -2.071 174.564 176.870 -0.391 0.000 1.005 78 L CA -0.330 54.324 54.840 -0.311 0.000 0.819 78 L CB 1.230 43.205 42.059 -0.140 0.000 1.311 78 L HN 0.713 nan 8.230 nan 0.000 0.423 79 Y N 4.178 124.676 120.300 0.331 0.000 2.524 79 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 79 Y C -1.110 174.872 175.900 0.136 0.000 1.005 79 Y CA -0.891 57.346 58.100 0.228 0.000 1.025 79 Y CB 2.066 40.571 38.460 0.074 0.000 1.275 79 Y HN 0.505 nan 8.280 nan 0.000 0.460 80 L N 3.129 124.267 121.223 -0.142 0.000 2.404 80 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 80 L C -0.910 175.705 176.870 -0.426 0.000 0.980 80 L CA -0.512 54.015 54.840 -0.522 0.000 0.836 80 L CB 1.715 42.888 42.059 -1.476 0.000 1.238 80 L HN 0.755 nan 8.230 nan 0.000 0.408 81 Q N 4.548 124.181 119.800 -0.279 0.000 2.235 81 Q HA 0.847 5.187 4.340 -0.000 0.000 0.256 81 Q C -1.818 173.944 176.000 -0.397 0.000 0.951 81 Q CA -0.638 54.996 55.803 -0.281 0.000 0.890 81 Q CB 1.481 30.125 28.738 -0.158 0.000 1.279 81 Q HN 0.803 nan 8.270 nan 0.000 0.444 82 L N 2.121 123.366 121.223 0.036 0.000 2.789 82 L HA 0.485 4.825 4.340 -0.000 0.000 0.258 82 L C -1.238 175.672 176.870 0.068 0.000 0.966 82 L CA -0.848 54.037 54.840 0.075 0.000 0.916 82 L CB 2.081 44.149 42.059 0.015 0.000 1.475 82 L HN 0.761 nan 8.230 nan 0.000 0.418 83 R N 0.931 121.486 120.500 0.092 0.000 2.888 83 R HA 0.789 5.129 4.340 -0.000 0.000 0.266 83 R C 0.497 176.848 176.300 0.084 0.000 1.020 83 R CA -0.336 55.806 56.100 0.071 0.000 0.963 83 R CB 1.601 31.933 30.300 0.054 0.000 1.197 83 R HN 0.620 nan 8.270 nan 0.000 0.481 84 A N 1.208 124.072 122.820 0.073 0.000 1.927 84 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 84 A C 1.540 179.179 177.584 0.093 0.000 1.185 84 A CA 2.169 54.257 52.037 0.084 0.000 0.639 84 A CB -0.696 18.348 19.000 0.072 0.000 0.820 84 A HN 0.844 nan 8.150 nan 0.000 0.451 85 E N 0.635 120.883 120.200 0.080 0.000 2.401 85 E HA -0.116 4.234 4.350 -0.000 0.000 0.199 85 E C 0.834 177.500 176.600 0.109 0.000 1.023 85 E CA 1.100 57.547 56.400 0.077 0.000 0.859 85 E CB -0.232 29.499 29.700 0.051 0.000 0.780 85 E HN 0.597 nan 8.360 nan 0.000 0.523 86 D N 0.112 120.604 120.400 0.154 0.000 2.340 86 D HA -0.011 4.628 4.640 -0.000 0.000 0.220 86 D C -0.085 176.388 176.300 0.287 0.000 1.039 86 D CA 0.400 54.561 54.000 0.269 0.000 0.866 86 D CB -0.025 40.982 40.800 0.345 0.000 0.913 86 D HN 0.031 nan 8.370 nan 0.000 0.523 87 T N 1.478 116.143 114.554 0.184 0.000 2.817 87 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 87 T C 0.220 175.005 174.700 0.142 0.000 0.958 87 T CA 0.083 62.280 62.100 0.163 0.000 1.157 87 T CB 0.744 69.687 68.868 0.125 0.000 0.898 87 T HN 0.157 nan 8.240 nan 0.000 0.536 88 A N 3.204 126.122 122.820 0.162 0.000 2.490 88 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 88 A C -1.064 176.529 177.584 0.015 0.000 1.047 88 A CA -0.805 51.245 52.037 0.021 0.000 0.632 88 A CB 0.668 19.569 19.000 -0.164 0.000 1.323 88 A HN 0.542 nan 8.150 nan 0.000 0.448 89 V N 1.111 120.960 119.914 -0.109 0.000 2.488 89 V HA 0.374 4.494 4.120 -0.000 0.000 0.277 89 V C -1.031 174.849 176.094 -0.356 0.000 1.046 89 V CA 0.259 62.448 62.300 -0.186 0.000 0.986 89 V CB 0.387 32.044 31.823 -0.276 0.000 0.989 89 V HN 0.624 nan 8.190 nan 0.000 0.475 90 Y N 4.578 124.752 120.300 -0.210 0.000 2.331 90 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 90 Y C -0.301 175.591 175.900 -0.012 0.000 0.976 90 Y CA -0.605 57.476 58.100 -0.031 0.000 1.137 90 Y CB 1.115 39.596 38.460 0.034 0.000 1.172 90 Y HN 0.524 nan 8.280 nan 0.000 0.478 91 Y N 2.042 122.571 120.300 0.381 0.000 2.341 91 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 91 Y C 0.330 176.235 175.900 0.009 0.000 1.014 91 Y CA -1.528 56.721 58.100 0.247 0.000 1.111 91 Y CB 0.985 39.627 38.460 0.304 0.000 1.194 91 Y HN 0.691 nan 8.280 nan 0.000 0.462 92 c N 2.173 120.649 118.600 -0.206 0.000 2.452 92 c HA 0.894 5.464 4.570 -0.000 0.000 0.379 92 c C -0.227 173.523 174.090 -0.566 0.000 1.275 92 c CA -0.973 54.841 56.329 -0.858 0.000 2.056 92 c CB -0.473 41.298 42.510 -1.231 0.000 2.506 92 c HN 0.580 nan 8.230 nan 0.000 0.560 93 V N 4.053 123.526 119.914 -0.734 0.000 2.638 93 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 93 V C 0.005 175.763 176.094 -0.560 0.000 1.052 93 V CA -0.575 61.215 62.300 -0.850 0.000 0.885 93 V CB 1.430 32.390 31.823 -1.439 0.000 0.999 93 V HN 1.007 nan 8.190 nan 0.000 0.424 94 R N 2.446 122.689 120.500 -0.429 0.000 2.308 94 R HA 0.413 4.753 4.340 -0.000 0.000 0.305 94 R C -0.137 176.085 176.300 -0.130 0.000 1.053 94 R CA -0.381 55.553 56.100 -0.275 0.000 0.957 94 R CB 1.084 31.122 30.300 -0.437 0.000 1.022 94 R HN 0.873 nan 8.270 nan 0.000 0.461 95 E N 1.828 122.047 120.200 0.031 0.000 2.301 95 E HA 0.212 4.562 4.350 -0.000 0.000 0.275 95 E C -0.077 176.580 176.600 0.095 0.000 1.030 95 E CA -0.455 56.026 56.400 0.135 0.000 0.852 95 E CB 1.111 30.916 29.700 0.175 0.000 1.060 95 E HN 0.817 nan 8.360 nan 0.000 0.401 96 G N 3.091 111.924 108.800 0.055 0.000 2.690 96 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.239 96 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.239 96 G C -1.496 173.495 174.900 0.152 0.000 1.233 96 G CA -0.820 44.324 45.100 0.073 0.000 0.847 96 G HN 0.512 nan 8.290 nan 0.000 0.588 97 P HA -0.061 nan 4.420 nan 0.000 0.223 97 P C 1.190 178.494 177.300 0.006 0.000 1.151 97 P CA 0.700 63.853 63.100 0.089 0.000 0.787 97 P CB 0.249 31.992 31.700 0.071 0.000 0.788 98 R N -0.553 119.952 120.500 0.008 0.000 2.346 98 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 98 R C 1.597 177.885 176.300 -0.020 0.000 1.015 98 R CA 0.347 56.438 56.100 -0.016 0.000 1.058 98 R CB -0.201 30.085 30.300 -0.023 0.000 0.921 98 R HN 0.223 nan 8.270 nan 0.000 0.475 99 A N 0.497 123.316 122.820 -0.001 0.000 2.538 99 A HA 0.339 4.659 4.320 -0.000 0.000 0.214 99 A C 0.027 177.619 177.584 0.014 0.000 2.355 99 A CA -0.226 51.815 52.037 0.006 0.000 1.493 99 A CB 0.200 19.221 19.000 0.035 0.000 1.143 99 A HN 0.148 nan 8.150 nan 0.000 0.452 100 F N 1.439 121.374 119.950 -0.025 0.000 2.311 100 F HA 0.239 4.766 4.527 -0.000 0.000 0.371 100 F C 0.525 176.324 175.800 -0.002 0.000 1.083 100 F CA -0.720 57.204 58.000 -0.126 0.000 1.113 100 F CB 1.264 40.131 39.000 -0.222 0.000 1.349 100 F HN 0.575 nan 8.300 nan 0.000 0.470 101 D N 1.794 122.243 120.400 0.082 0.000 2.327 101 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 101 D C 0.405 176.732 176.300 0.045 0.000 0.989 101 D CA 0.733 54.770 54.000 0.061 0.000 0.873 101 D CB 0.771 41.552 40.800 -0.032 0.000 0.955 101 D HN 0.075 nan 8.370 nan 0.000 0.515 102 I N 0.596 121.119 120.570 -0.077 0.000 2.499 102 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 102 I C -1.145 174.916 176.117 -0.092 0.000 1.048 102 I CA -0.780 60.491 61.300 -0.048 0.000 1.062 102 I CB 1.182 39.032 38.000 -0.249 0.000 1.238 102 I HN -0.095 nan 8.210 nan 0.000 0.426 103 W N 3.645 124.878 121.300 -0.112 0.000 2.666 103 W HA 0.703 5.363 4.660 -0.000 0.000 0.334 103 W C 0.761 177.255 176.519 -0.040 0.000 1.051 103 W CA -0.525 56.755 57.345 -0.108 0.000 1.224 103 W CB 1.372 30.731 29.460 -0.168 0.000 1.405 103 W HN 0.614 nan 8.180 nan 0.000 0.513 104 G N 0.973 109.891 108.800 0.197 0.000 2.651 104 G HA2 0.226 4.186 3.960 -0.000 0.000 0.260 104 G HA3 0.226 4.186 3.960 -0.000 0.000 0.260 104 G C 0.220 175.313 174.900 0.320 0.000 1.216 104 G CA -0.368 44.846 45.100 0.191 0.000 0.913 104 G HN 0.545 nan 8.290 nan 0.000 0.535 105 Q N -0.524 119.415 119.800 0.233 0.000 2.378 105 Q HA 0.368 4.708 4.340 -0.000 0.000 0.205 105 Q C 1.191 177.362 176.000 0.285 0.000 0.954 105 Q CA 0.554 56.499 55.803 0.238 0.000 0.901 105 Q CB -0.132 28.683 28.738 0.128 0.000 0.981 105 Q HN 1.374 nan 8.270 nan 0.000 0.483 106 G N -0.717 108.208 108.800 0.208 0.000 2.675 106 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 106 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 106 G C -0.733 174.142 174.900 -0.043 0.000 1.215 106 G CA -0.516 44.518 45.100 -0.109 0.000 0.777 106 G HN 0.054 nan 8.290 nan 0.000 0.638 107 T N 1.854 116.374 114.554 -0.056 0.000 2.928 107 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 107 T C 0.166 174.866 174.700 -0.000 0.000 1.000 107 T CA -0.401 61.696 62.100 -0.006 0.000 0.989 107 T CB 1.497 70.385 68.868 0.034 0.000 1.005 107 T HN 0.911 nan 8.240 nan 0.000 0.442 108 M N 4.767 124.353 119.600 -0.023 0.000 2.188 108 M HA 0.453 4.933 4.480 -0.000 0.000 0.354 108 M C -1.205 175.092 176.300 -0.005 0.000 1.342 108 M CA -0.266 55.028 55.300 -0.010 0.000 1.117 108 M CB 0.106 32.678 32.600 -0.047 0.000 1.670 108 M HN 0.346 nan 8.290 nan 0.000 0.466 109 V N 5.122 125.073 119.914 0.063 0.000 2.448 109 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 109 V C -0.351 175.761 176.094 0.030 0.000 1.025 109 V CA -0.604 61.696 62.300 0.001 0.000 0.859 109 V CB 1.847 33.618 31.823 -0.088 0.000 0.988 109 V HN 0.870 nan 8.190 nan 0.000 0.431 110 T N 4.223 118.764 114.554 -0.022 0.000 2.833 110 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 110 T C -0.325 174.394 174.700 0.032 0.000 1.015 110 T CA -0.364 61.737 62.100 0.002 0.000 0.963 110 T CB 1.320 70.129 68.868 -0.097 0.000 0.955 110 T HN 0.329 nan 8.240 nan 0.000 0.449 111 V N 3.566 123.525 119.914 0.074 0.000 2.408 111 V HA 0.701 4.821 4.120 -0.000 0.000 0.267 111 V C 0.373 176.542 176.094 0.125 0.000 1.047 111 V CA -0.256 62.091 62.300 0.077 0.000 0.937 111 V CB 0.737 32.604 31.823 0.073 0.000 0.999 111 V HN 0.923 nan 8.190 nan 0.000 0.472 112 S N 2.858 118.639 115.700 0.136 0.000 2.552 112 S HA 0.342 4.811 4.470 -0.000 0.000 0.272 112 S C 0.725 175.403 174.600 0.131 0.000 1.150 112 S CA 0.084 58.392 58.200 0.181 0.000 0.849 112 S CB 2.075 65.510 63.200 0.391 0.000 1.113 112 S HN 0.967 nan 8.310 nan 0.000 0.458 113 S N 2.186 117.937 115.700 0.085 0.000 2.527 113 S HA 0.401 4.871 4.470 -0.000 0.000 0.222 113 S C 0.851 175.482 174.600 0.052 0.000 0.985 113 S CA 0.306 58.537 58.200 0.052 0.000 0.921 113 S CB -0.316 62.897 63.200 0.021 0.000 0.772 113 S HN 1.232 nan 8.310 nan 0.000 0.529 114 A N 2.375 125.237 122.820 0.069 0.000 2.354 114 A HA 0.630 4.950 4.320 -0.000 0.000 0.269 114 A C 0.646 178.319 177.584 0.149 0.000 1.109 114 A CA -0.192 51.865 52.037 0.033 0.000 0.800 114 A CB 0.376 19.263 19.000 -0.188 0.000 1.045 114 A HN 0.666 nan 8.150 nan 0.000 0.489 115 S N 1.382 117.147 115.700 0.107 0.000 2.614 115 S HA 0.427 4.897 4.470 -0.000 0.000 0.265 115 S C 0.477 175.214 174.600 0.228 0.000 1.303 115 S CA 0.275 58.556 58.200 0.135 0.000 1.000 115 S CB 0.797 64.046 63.200 0.082 0.000 0.935 115 S HN 1.087 nan 8.310 nan 0.000 0.551 116 T N 0.556 115.236 114.554 0.210 0.000 2.899 116 T HA 0.309 4.659 4.350 -0.000 0.000 0.295 116 T C -0.543 174.305 174.700 0.247 0.000 1.033 116 T CA -0.374 61.886 62.100 0.266 0.000 1.084 116 T CB 0.006 68.972 68.868 0.164 0.000 0.979 116 T HN 0.737 nan 8.240 nan 0.000 0.532 117 K N 2.379 122.967 120.400 0.313 0.000 2.565 117 K HA 0.538 4.858 4.320 -0.000 0.000 0.249 117 K C -0.092 176.635 176.600 0.212 0.000 0.958 117 K CA -0.795 55.627 56.287 0.224 0.000 0.806 117 K CB 1.339 33.947 32.500 0.182 0.000 1.194 117 K HN 0.811 nan 8.250 nan 0.000 0.434 118 G N 3.894 112.789 108.800 0.159 0.000 2.476 118 G HA2 0.371 4.331 3.960 -0.000 0.000 0.269 118 G HA3 0.371 4.331 3.960 -0.000 0.000 0.269 118 G C -2.407 172.490 174.900 -0.006 0.000 1.195 118 G CA -1.057 44.102 45.100 0.097 0.000 0.843 118 G HN 0.400 nan 8.290 nan 0.000 0.545 119 P HA 0.202 nan 4.420 nan 0.000 0.274 119 P C -0.366 176.854 177.300 -0.133 0.000 1.237 119 P CA -0.319 62.730 63.100 -0.085 0.000 0.793 119 P CB 1.144 32.715 31.700 -0.214 0.000 0.977 120 S N 0.204 115.783 115.700 -0.202 0.000 2.480 120 S HA 0.330 4.800 4.470 -0.000 0.000 0.286 120 S C -0.031 174.187 174.600 -0.637 0.000 1.180 120 S CA -0.650 57.283 58.200 -0.445 0.000 1.075 120 S CB 0.727 63.579 63.200 -0.581 0.000 0.996 120 S HN 0.190 nan 8.310 nan 0.000 0.487 121 V N 4.790 124.371 119.914 -0.554 0.000 2.294 121 V HA 0.390 4.510 4.120 -0.000 0.000 0.272 121 V C -0.754 175.116 176.094 -0.373 0.000 1.027 121 V CA -0.423 61.640 62.300 -0.395 0.000 0.823 121 V CB -0.593 31.099 31.823 -0.218 0.000 1.030 121 V HN 0.747 nan 8.190 nan 0.000 0.457 122 F N 6.392 126.359 119.950 0.029 0.000 2.422 122 F HA 0.566 5.093 4.527 -0.000 0.000 0.333 122 F C -1.792 174.041 175.800 0.056 0.000 1.095 122 F CA -2.799 55.224 58.000 0.039 0.000 1.038 122 F CB 1.574 40.598 39.000 0.041 0.000 1.156 122 F HN 0.288 nan 8.300 nan 0.000 0.483 123 P HA 0.152 nan 4.420 nan 0.000 0.272 123 P C -0.949 176.465 177.300 0.190 0.000 1.223 123 P CA -0.164 63.055 63.100 0.199 0.000 0.784 123 P CB 1.212 33.011 31.700 0.165 0.000 0.923 124 L N 1.705 123.040 121.223 0.187 0.000 2.337 124 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 124 L C 0.636 177.578 176.870 0.120 0.000 1.018 124 L CA -0.909 54.017 54.840 0.144 0.000 0.876 124 L CB 0.847 42.996 42.059 0.151 0.000 1.236 124 L HN 0.378 nan 8.230 nan 0.000 0.436 125 A N 5.503 128.380 122.820 0.094 0.000 2.561 125 A HA 0.218 4.538 4.320 -0.000 0.000 0.251 125 A C -1.911 175.710 177.584 0.061 0.000 1.062 125 A CA -0.649 51.435 52.037 0.080 0.000 0.761 125 A CB -0.557 18.480 19.000 0.062 0.000 0.986 125 A HN 0.452 nan 8.150 nan 0.000 0.510 126 P HA 0.077 nan 4.420 nan 0.000 0.249 126 P C 0.123 177.443 177.300 0.034 0.000 1.737 126 P CA 0.045 63.166 63.100 0.034 0.000 1.128 126 P CB -0.398 31.326 31.700 0.041 0.000 1.942 127 S N 1.238 116.954 115.700 0.027 0.000 2.641 127 S HA 0.153 4.623 4.470 -0.000 0.000 0.261 127 S C 1.572 176.183 174.600 0.018 0.000 1.257 127 S CA -0.186 58.028 58.200 0.024 0.000 0.983 127 S CB 0.186 63.398 63.200 0.021 0.000 0.990 127 S HN 0.331 nan 8.310 nan 0.000 0.572 128 S N -0.664 115.046 115.700 0.017 0.000 2.515 128 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 128 S C 1.212 175.818 174.600 0.009 0.000 0.987 128 S CA 0.421 58.629 58.200 0.013 0.000 0.936 128 S CB -0.464 62.744 63.200 0.013 0.000 0.766 128 S HN 0.712 nan 8.310 nan 0.000 0.528 129 K N 1.170 121.576 120.400 0.010 0.000 2.458 129 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 129 K C -0.190 176.414 176.600 0.006 0.000 1.024 129 K CA 0.101 56.393 56.287 0.008 0.000 1.108 129 K CB 0.139 32.644 32.500 0.008 0.000 0.846 129 K HN 0.278 nan 8.250 nan 0.000 0.518 130 S N 0.185 115.889 115.700 0.006 0.000 2.794 130 S HA 0.115 4.585 4.470 -0.000 0.000 0.244 130 S C -0.790 173.808 174.600 -0.003 0.000 1.045 130 S CA -0.489 57.712 58.200 0.002 0.000 1.114 130 S CB 1.488 64.689 63.200 0.002 0.000 1.085 130 S HN -0.040 nan 8.310 nan 0.000 0.488 131 T N 2.260 116.814 114.554 -0.001 0.000 2.977 131 T HA 0.362 4.712 4.350 -0.000 0.000 0.346 131 T C -0.452 174.247 174.700 -0.002 0.000 1.140 131 T CA -0.245 61.854 62.100 -0.002 0.000 1.040 131 T CB 1.183 70.052 68.868 0.002 0.000 1.046 131 T HN 0.155 nan 8.240 nan 0.000 0.494 132 S N 3.064 118.762 115.700 -0.004 0.000 2.438 132 S HA 0.633 5.103 4.470 -0.000 0.000 0.316 132 S C 1.220 175.819 174.600 -0.003 0.000 1.084 132 S CA 0.541 58.740 58.200 -0.002 0.000 1.107 132 S CB 0.005 63.204 63.200 -0.002 0.000 0.981 132 S HN 1.090 nan 8.310 nan 0.000 0.466 133 G N 4.704 113.504 108.800 -0.001 0.000 2.602 133 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.310 133 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.310 133 G C 0.514 175.413 174.900 -0.001 0.000 1.183 133 G CA 0.124 45.224 45.100 -0.001 0.000 0.979 133 G HN 1.424 nan 8.290 nan 0.000 0.545 138 A N 1.106 123.901 122.820 -0.042 0.000 2.387 138 A HA 1.069 5.389 4.320 -0.000 0.000 0.303 138 A C -0.326 177.210 177.584 -0.080 0.000 1.145 138 A CA -0.706 51.304 52.037 -0.044 0.000 0.801 138 A CB 1.485 20.468 19.000 -0.029 0.000 1.342 138 A HN 2.056 nan 8.150 nan 0.000 0.440 139 A N 0.541 123.322 122.820 -0.064 0.000 2.343 139 A HA 0.720 5.040 4.320 -0.000 0.000 0.308 139 A C -0.552 176.985 177.584 -0.077 0.000 1.092 139 A CA -0.424 51.563 52.037 -0.083 0.000 0.751 139 A CB 0.415 19.398 19.000 -0.030 0.000 1.203 139 A HN 1.772 nan 8.150 nan 0.000 0.452 140 L N 0.231 121.367 121.223 -0.144 0.000 2.303 140 L HA 1.107 5.447 4.340 -0.000 0.000 0.256 140 L C 0.047 176.879 176.870 -0.064 0.000 1.034 140 L CA -0.727 54.064 54.840 -0.082 0.000 0.832 140 L CB 2.070 44.063 42.059 -0.111 0.000 1.403 140 L HN 1.089 nan 8.230 nan 0.000 0.419 141 G N -0.934 107.959 108.800 0.155 0.000 2.430 141 G HA2 0.474 4.434 3.960 -0.000 0.000 0.300 141 G HA3 0.474 4.434 3.960 -0.000 0.000 0.300 141 G C -2.171 173.020 174.900 0.485 0.000 1.330 141 G CA -0.530 44.815 45.100 0.408 0.000 0.813 141 G HN 0.760 nan 8.290 nan 0.000 0.487 142 c N -0.035 118.841 118.600 0.459 0.000 2.345 142 c HA 0.659 5.229 4.570 -0.000 0.000 0.323 142 c C -0.117 174.083 174.090 0.183 0.000 1.276 142 c CA -0.503 55.956 56.329 0.217 0.000 1.543 142 c CB 0.402 42.909 42.510 -0.005 0.000 2.211 142 c HN 0.730 nan 8.230 nan 0.000 0.493 143 L N 6.120 127.447 121.223 0.174 0.000 2.270 143 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 143 L C -0.410 176.522 176.870 0.105 0.000 1.059 143 L CA 0.378 55.325 54.840 0.178 0.000 0.839 143 L CB 0.563 42.769 42.059 0.246 0.000 1.221 143 L HN 0.501 nan 8.230 nan 0.000 0.431 144 V N 5.748 125.709 119.914 0.080 0.000 2.368 144 V HA 0.377 4.497 4.120 -0.000 0.000 0.266 144 V C 0.211 176.384 176.094 0.132 0.000 1.045 144 V CA -0.482 61.823 62.300 0.009 0.000 0.899 144 V CB 0.726 32.518 31.823 -0.051 0.000 1.006 144 V HN 0.703 nan 8.190 nan 0.000 0.470 145 K N 3.327 123.771 120.400 0.074 0.000 2.324 145 K HA 0.434 4.754 4.320 -0.000 0.000 0.253 145 K C -0.884 175.809 176.600 0.154 0.000 0.932 145 K CA -0.570 55.810 56.287 0.154 0.000 0.799 145 K CB 1.159 33.774 32.500 0.192 0.000 1.154 145 K HN 0.641 nan 8.250 nan 0.000 0.425 146 D N 2.368 122.851 120.400 0.138 0.000 2.778 146 D HA -0.198 4.442 4.640 -0.000 0.000 0.246 146 D C -1.305 175.065 176.300 0.117 0.000 1.107 146 D CA 1.170 55.214 54.000 0.073 0.000 0.732 146 D CB -1.304 39.540 40.800 0.074 0.000 1.055 146 D HN 0.501 nan 8.370 nan 0.000 0.429 147 Y N -1.397 118.926 120.300 0.039 0.000 2.562 147 Y HA 0.817 5.367 4.550 -0.000 0.000 0.343 147 Y C -0.992 175.044 175.900 0.227 0.000 1.025 147 Y CA -1.703 56.378 58.100 -0.032 0.000 1.082 147 Y CB 1.611 39.854 38.460 -0.361 0.000 1.264 147 Y HN -0.041 nan 8.280 nan 0.000 0.478 148 F N 3.595 123.649 119.950 0.174 0.000 2.654 148 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 148 F C -2.981 173.033 175.800 0.356 0.000 1.116 148 F CA -2.095 56.058 58.000 0.255 0.000 1.017 148 F CB 2.273 41.365 39.000 0.153 0.000 1.285 148 F HN 0.466 nan 8.300 nan 0.000 0.448 149 P HA 0.272 nan 4.420 nan 0.000 0.328 149 P C -1.008 176.217 177.300 -0.126 0.000 1.305 149 P CA -0.131 62.402 63.100 -0.945 0.000 0.745 149 P CB 1.136 32.223 31.700 -1.022 0.000 1.462 150 E N -0.052 119.977 120.200 -0.285 0.000 2.345 150 E HA 0.300 4.650 4.350 -0.000 0.000 0.259 150 E C -1.809 174.755 176.600 -0.059 0.000 1.117 150 E CA -1.415 54.914 56.400 -0.118 0.000 0.913 150 E CB -0.088 29.421 29.700 -0.318 0.000 1.057 150 E HN 0.453 nan 8.360 nan 0.000 0.432 151 P HA 0.359 nan 4.420 nan 0.000 0.309 151 P C -1.123 176.219 177.300 0.071 0.000 1.302 151 P CA -0.566 62.554 63.100 0.033 0.000 0.835 151 P CB 1.303 32.994 31.700 -0.016 0.000 1.324 152 V N -0.240 119.655 119.914 -0.032 0.000 2.789 152 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 152 V C -0.144 175.890 176.094 -0.099 0.000 1.073 152 V CA -0.346 61.861 62.300 -0.156 0.000 0.921 152 V CB 2.166 33.659 31.823 -0.550 0.000 1.009 152 V HN 0.869 nan 8.190 nan 0.000 0.426 153 T N 2.506 117.004 114.554 -0.094 0.000 2.855 153 T HA 0.882 5.232 4.350 -0.000 0.000 0.281 153 T C -0.641 174.000 174.700 -0.099 0.000 1.007 153 T CA -0.587 61.469 62.100 -0.072 0.000 1.009 153 T CB 1.780 70.614 68.868 -0.055 0.000 0.983 153 T HN 0.403 nan 8.240 nan 0.000 0.455 163 S N -0.381 115.353 115.700 0.057 0.000 3.614 163 S HA -0.140 4.330 4.470 -0.000 0.000 0.360 163 S C 1.378 175.999 174.600 0.036 0.000 1.023 163 S CA 1.719 59.934 58.200 0.025 0.000 1.114 163 S CB -1.434 61.775 63.200 0.016 0.000 0.907 163 S HN 1.138 nan 8.310 nan 0.000 0.470 164 G N -0.307 108.527 108.800 0.057 0.000 2.313 164 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.215 164 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.215 164 G C 1.014 175.954 174.900 0.066 0.000 1.023 164 G CA 0.929 46.060 45.100 0.052 0.000 0.626 164 G HN 1.661 nan 8.290 nan 0.000 0.503 165 A N 0.508 123.373 122.820 0.074 0.000 1.849 165 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 165 A C 1.475 179.110 177.584 0.085 0.000 1.225 165 A CA 1.922 54.003 52.037 0.073 0.000 0.653 165 A CB -0.603 18.445 19.000 0.080 0.000 0.844 165 A HN 1.454 nan 8.150 nan 0.000 0.453 166 L N 1.145 122.447 121.223 0.131 0.000 2.530 166 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 166 L C 1.217 178.138 176.870 0.084 0.000 1.141 166 L CA 1.620 56.528 54.840 0.113 0.000 0.905 166 L CB 0.277 42.436 42.059 0.167 0.000 1.202 166 L HN 0.635 nan 8.230 nan 0.000 0.473 167 T N -0.667 113.899 114.554 0.019 0.000 3.176 167 T HA 0.172 4.522 4.350 -0.000 0.000 0.259 167 T C 0.863 175.520 174.700 -0.072 0.000 0.978 167 T CA 0.099 62.194 62.100 -0.007 0.000 1.050 167 T CB -0.255 68.611 68.868 -0.003 0.000 1.136 167 T HN 0.406 nan 8.240 nan 0.000 0.465 168 S N 1.645 117.302 115.700 -0.071 0.000 2.563 168 S HA 0.481 4.951 4.470 -0.000 0.000 0.294 168 S C 1.004 175.509 174.600 -0.158 0.000 1.279 168 S CA 0.793 58.933 58.200 -0.100 0.000 1.069 168 S CB -0.605 62.554 63.200 -0.068 0.000 0.828 168 S HN 1.253 nan 8.310 nan 0.000 0.497 172 H N 1.593 120.574 119.070 -0.149 0.000 2.860 172 H HA 0.571 5.127 4.556 -0.000 0.000 0.312 172 H C -0.365 174.793 175.328 -0.284 0.000 0.995 172 H CA -0.351 55.524 56.048 -0.288 0.000 1.311 172 H CB 1.756 31.245 29.762 -0.455 0.000 1.478 172 H HN 0.564 nan 8.280 nan 0.000 0.508 173 T N 4.602 119.105 114.554 -0.086 0.000 2.733 173 T HA 0.212 4.562 4.350 -0.000 0.000 0.294 173 T C 0.005 174.671 174.700 -0.056 0.000 0.956 173 T CA -0.525 61.585 62.100 0.017 0.000 0.987 173 T CB -0.015 68.902 68.868 0.083 0.000 0.920 173 T HN 0.227 nan 8.240 nan 0.000 0.470 174 F N 3.823 123.854 119.950 0.134 0.000 2.410 174 F HA 0.341 4.868 4.527 -0.000 0.000 0.334 174 F C -1.540 174.321 175.800 0.101 0.000 1.134 174 F CA -2.215 55.850 58.000 0.108 0.000 1.227 174 F CB -0.043 39.014 39.000 0.095 0.000 1.194 174 F HN 0.345 nan 8.300 nan 0.000 0.571 175 P HA 0.087 nan 4.420 nan 0.000 0.267 175 P C -0.873 176.560 177.300 0.220 0.000 1.200 175 P CA -0.225 62.993 63.100 0.198 0.000 0.772 175 P CB 0.344 32.146 31.700 0.169 0.000 0.855 176 A N 2.639 125.577 122.820 0.197 0.000 2.483 176 A HA 0.416 4.736 4.320 -0.000 0.000 0.238 176 A C 0.157 177.877 177.584 0.228 0.000 1.070 176 A CA -0.119 52.059 52.037 0.234 0.000 0.770 176 A CB -0.205 18.926 19.000 0.219 0.000 1.008 176 A HN 0.458 nan 8.150 nan 0.000 0.497 177 V N 0.711 120.755 119.914 0.217 0.000 2.555 177 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 177 V C -0.255 175.903 176.094 0.106 0.000 1.038 177 V CA -1.114 61.280 62.300 0.156 0.000 0.887 177 V CB 1.272 33.143 31.823 0.080 0.000 0.991 177 V HN 0.881 nan 8.190 nan 0.000 0.434 178 L N 4.090 125.325 121.223 0.020 0.000 2.433 178 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 178 L C 0.468 177.239 176.870 -0.166 0.000 1.128 178 L CA 0.792 55.487 54.840 -0.241 0.000 0.875 178 L CB 0.326 42.258 42.059 -0.212 0.000 1.171 178 L HN 0.897 nan 8.230 nan 0.000 0.463 179 Q N 2.474 122.153 119.800 -0.202 0.000 2.318 179 Q HA 0.317 4.657 4.340 -0.000 0.000 0.222 179 Q C 0.476 176.401 176.000 -0.125 0.000 1.003 179 Q CA -0.661 55.067 55.803 -0.124 0.000 0.936 179 Q CB 0.887 29.565 28.738 -0.100 0.000 1.204 179 Q HN 0.787 nan 8.270 nan 0.000 0.524 183 G N 1.554 110.233 108.800 -0.201 0.000 2.179 183 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 183 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 183 G C -0.069 174.609 174.900 -0.371 0.000 0.977 183 G CA 0.509 45.440 45.100 -0.283 0.000 0.641 183 G HN 0.705 nan 8.290 nan 0.000 0.533 184 L N -0.741 120.306 121.223 -0.293 0.000 2.358 184 L HA 0.717 5.057 4.340 -0.000 0.000 0.268 184 L C 0.580 177.217 176.870 -0.387 0.000 1.032 184 L CA -1.530 53.160 54.840 -0.250 0.000 0.805 184 L CB 0.811 42.804 42.059 -0.110 0.000 1.253 184 L HN 0.064 nan 8.230 nan 0.000 0.452 185 Y N -0.381 119.720 120.300 -0.331 0.000 2.403 185 Y HA 0.448 4.998 4.550 -0.000 0.000 0.323 185 Y C 0.396 176.036 175.900 -0.433 0.000 1.226 185 Y CA -0.086 57.716 58.100 -0.497 0.000 1.235 185 Y CB 1.893 39.811 38.460 -0.904 0.000 1.248 185 Y HN 0.422 nan 8.280 nan 0.000 0.489 186 S N 2.165 117.884 115.700 0.032 0.000 2.546 186 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 186 S C -1.844 172.914 174.600 0.263 0.000 1.121 186 S CA -0.778 57.533 58.200 0.185 0.000 0.887 186 S CB 1.433 64.704 63.200 0.117 0.000 1.094 186 S HN 0.586 nan 8.310 nan 0.000 0.474 187 L N 2.647 124.053 121.223 0.305 0.000 2.565 187 L HA 0.718 5.058 4.340 -0.000 0.000 0.261 187 L C -1.073 175.933 176.870 0.228 0.000 0.932 187 L CA -0.262 54.743 54.840 0.275 0.000 0.878 187 L CB 1.860 44.105 42.059 0.311 0.000 1.333 187 L HN 0.754 nan 8.230 nan 0.000 0.409 188 S N 2.191 118.041 115.700 0.251 0.000 2.537 188 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 188 S C -0.587 174.252 174.600 0.398 0.000 1.092 188 S CA -0.669 57.693 58.200 0.270 0.000 1.048 188 S CB 1.882 65.207 63.200 0.208 0.000 1.053 188 S HN 0.655 nan 8.310 nan 0.000 0.501 189 S N 0.995 116.916 115.700 0.369 0.000 2.502 189 S HA 0.730 5.200 4.470 -0.000 0.000 0.304 189 S C -0.522 174.388 174.600 0.518 0.000 1.097 189 S CA -0.527 57.935 58.200 0.437 0.000 1.045 189 S CB 0.602 64.047 63.200 0.408 0.000 1.019 189 S HN 1.484 nan 8.310 nan 0.000 0.481 190 V N 2.418 122.551 119.914 0.366 0.000 3.001 190 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 190 V C -0.766 175.246 176.094 -0.138 0.000 1.099 190 V CA -0.699 61.698 62.300 0.162 0.000 0.989 190 V CB 1.527 33.484 31.823 0.224 0.000 1.040 190 V HN 0.794 nan 8.190 nan 0.000 0.434 191 V N 2.532 122.209 119.914 -0.394 0.000 2.851 191 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 191 V C -0.012 175.855 176.094 -0.377 0.000 1.129 191 V CA 0.530 62.532 62.300 -0.497 0.000 0.932 191 V CB 2.463 33.736 31.823 -0.917 0.000 1.024 191 V HN 1.543 nan 8.190 nan 0.000 0.426 192 T N 4.115 118.519 114.554 -0.251 0.000 2.856 192 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 192 T C -0.298 174.263 174.700 -0.231 0.000 0.980 192 T CA -0.012 61.975 62.100 -0.189 0.000 1.091 192 T CB 1.208 70.021 68.868 -0.091 0.000 0.936 192 T HN 1.696 nan 8.240 nan 0.000 0.503 193 V N -0.621 119.167 119.914 -0.210 0.000 3.049 193 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 193 V C -3.179 172.873 176.094 -0.071 0.000 1.148 193 V CA -3.410 58.785 62.300 -0.176 0.000 0.990 193 V CB 1.553 33.182 31.823 -0.323 0.000 1.039 193 V HN 0.611 nan 8.190 nan 0.000 0.430 194 P HA 0.121 nan 4.420 nan 0.000 0.258 194 P C 1.057 178.369 177.300 0.020 0.000 1.172 194 P CA 0.662 63.766 63.100 0.007 0.000 0.762 194 P CB 0.655 32.371 31.700 0.027 0.000 0.764 195 S N 2.562 118.268 115.700 0.010 0.000 2.389 195 S HA -0.256 4.214 4.470 -0.000 0.000 0.231 195 S C 2.041 176.660 174.600 0.031 0.000 1.052 195 S CA 2.067 60.277 58.200 0.017 0.000 1.053 195 S CB -0.900 62.307 63.200 0.011 0.000 0.886 195 S HN 0.717 nan 8.310 nan 0.000 0.456 196 S N 2.533 118.250 115.700 0.028 0.000 2.368 196 S HA -0.223 4.246 4.470 -0.000 0.000 0.226 196 S C 1.980 176.605 174.600 0.043 0.000 1.044 196 S CA 1.989 60.207 58.200 0.030 0.000 1.062 196 S CB -0.951 62.264 63.200 0.024 0.000 0.931 196 S HN 0.699 nan 8.310 nan 0.000 0.440 197 S N 1.853 117.593 115.700 0.066 0.000 2.522 197 S HA 0.186 4.656 4.470 -0.000 0.000 0.227 197 S C 1.824 176.493 174.600 0.115 0.000 0.986 197 S CA 0.650 58.901 58.200 0.084 0.000 0.929 197 S CB -0.937 62.341 63.200 0.131 0.000 0.769 197 S HN 0.527 nan 8.310 nan 0.000 0.529 198 L N 1.016 122.318 121.223 0.131 0.000 2.171 198 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 198 L C 2.359 179.291 176.870 0.104 0.000 1.084 198 L CA 1.488 56.417 54.840 0.148 0.000 0.771 198 L CB -0.618 41.494 42.059 0.089 0.000 0.890 198 L HN 0.630 nan 8.230 nan 0.000 0.437 199 G N -2.118 106.715 108.800 0.056 0.000 3.596 199 G HA2 0.177 4.137 3.960 -0.000 0.000 0.274 199 G HA3 0.177 4.137 3.960 -0.000 0.000 0.274 199 G C 0.363 175.264 174.900 0.002 0.000 1.007 199 G CA 0.540 45.658 45.100 0.030 0.000 0.825 199 G HN 0.327 nan 8.290 nan 0.000 0.508 206 Y N 2.638 123.008 120.300 0.117 0.000 2.326 206 Y HA 0.738 5.288 4.550 -0.000 0.000 0.331 206 Y C 0.096 176.162 175.900 0.276 0.000 0.962 206 Y CA -1.210 57.016 58.100 0.209 0.000 1.167 206 Y CB 1.593 40.155 38.460 0.170 0.000 1.148 206 Y HN 0.632 nan 8.280 nan 0.000 0.463 207 I N 3.990 124.814 120.570 0.424 0.000 2.534 207 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 207 I C -0.656 175.459 176.117 -0.004 0.000 1.077 207 I CA -0.934 60.484 61.300 0.197 0.000 1.051 207 I CB 1.607 39.658 38.000 0.084 0.000 1.234 207 I HN 0.649 nan 8.210 nan 0.000 0.425 208 c N 2.988 121.328 118.600 -0.433 0.000 2.330 208 c HA 0.543 5.113 4.570 -0.000 0.000 0.344 208 c C -0.010 173.786 174.090 -0.490 0.000 1.273 208 c CA -0.801 54.951 56.329 -0.962 0.000 1.879 208 c CB -0.311 41.039 42.510 -1.933 0.000 2.376 208 c HN 0.722 nan 8.230 nan 0.000 0.534 209 N N 2.525 120.989 118.700 -0.393 0.000 2.469 209 N HA 0.462 5.202 4.740 -0.000 0.000 0.239 209 N C -0.533 174.836 175.510 -0.234 0.000 1.053 209 N CA -0.179 52.731 53.050 -0.232 0.000 0.937 209 N CB 1.204 39.603 38.487 -0.147 0.000 1.163 209 N HN 0.675 nan 8.380 nan 0.000 0.509 210 V N 2.271 122.060 119.914 -0.208 0.000 2.427 210 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 210 V C -0.082 175.931 176.094 -0.135 0.000 1.034 210 V CA -0.699 61.488 62.300 -0.187 0.000 0.893 210 V CB 1.352 33.053 31.823 -0.203 0.000 0.982 210 V HN 0.621 nan 8.190 nan 0.000 0.452 211 N N 2.456 121.085 118.700 -0.119 0.000 2.461 211 N HA 0.272 5.012 4.740 -0.000 0.000 0.284 211 N C -1.085 174.394 175.510 -0.052 0.000 1.049 211 N CA -0.460 52.542 53.050 -0.080 0.000 0.889 211 N CB 1.105 39.546 38.487 -0.076 0.000 1.365 211 N HN 0.825 nan 8.380 nan 0.000 0.499 212 H N 3.960 122.939 119.070 -0.152 0.000 2.736 212 H HA 0.249 4.805 4.556 -0.000 0.000 0.271 212 H C 0.275 175.547 175.328 -0.094 0.000 1.184 212 H CA -0.275 55.681 56.048 -0.154 0.000 1.378 212 H CB 0.859 30.512 29.762 -0.181 0.000 1.428 212 H HN 0.538 nan 8.280 nan 0.000 0.500 213 K N 3.106 123.322 120.400 -0.306 0.000 2.057 213 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 213 K C -0.991 175.410 176.600 -0.331 0.000 1.049 213 K CA 1.148 57.283 56.287 -0.253 0.000 0.931 213 K CB -0.616 31.779 32.500 -0.175 0.000 0.714 213 K HN 0.454 nan 8.250 nan 0.000 0.440 214 P HA -0.158 nan 4.420 nan 0.000 0.218 214 P C 0.944 178.102 177.300 -0.236 0.000 1.146 214 P CA 1.498 64.373 63.100 -0.375 0.000 0.813 214 P CB 0.053 31.498 31.700 -0.425 0.000 0.778 215 S N -2.580 112.969 115.700 -0.250 0.000 2.568 215 S HA 0.174 4.644 4.470 -0.000 0.000 0.232 215 S C 0.716 175.312 174.600 -0.006 0.000 0.975 215 S CA -0.163 58.044 58.200 0.012 0.000 0.949 215 S CB -1.176 62.172 63.200 0.246 0.000 0.829 215 S HN 0.018 nan 8.310 nan 0.000 0.479 216 N N 1.225 119.881 118.700 -0.074 0.000 2.714 216 N HA -0.163 4.577 4.740 -0.000 0.000 0.252 216 N C -1.121 174.377 175.510 -0.021 0.000 1.014 216 N CA 1.144 54.163 53.050 -0.051 0.000 0.735 216 N CB -1.855 36.610 38.487 -0.036 0.000 0.924 216 N HN 0.517 nan 8.380 nan 0.000 0.540 217 T N 1.734 116.285 114.554 -0.004 0.000 2.771 217 T HA 0.412 4.762 4.350 -0.000 0.000 0.281 217 T C -0.091 174.598 174.700 -0.019 0.000 0.982 217 T CA -0.516 61.590 62.100 0.010 0.000 0.978 217 T CB 1.139 70.041 68.868 0.057 0.000 0.930 217 T HN 0.126 nan 8.240 nan 0.000 0.447 218 K N 2.767 123.147 120.400 -0.033 0.000 2.502 218 K HA 0.661 4.981 4.320 -0.000 0.000 0.254 218 K C -1.287 175.280 176.600 -0.056 0.000 0.947 218 K CA -0.703 55.555 56.287 -0.049 0.000 0.834 218 K CB 2.280 34.753 32.500 -0.044 0.000 1.112 218 K HN 0.283 nan 8.250 nan 0.000 0.427 219 V N 1.946 121.813 119.914 -0.078 0.000 2.823 219 V HA 0.312 4.432 4.120 -0.000 0.000 0.312 219 V C -1.059 174.976 176.094 -0.099 0.000 1.072 219 V CA -0.816 61.433 62.300 -0.084 0.000 0.937 219 V CB 2.216 33.977 31.823 -0.103 0.000 1.013 219 V HN 0.725 nan 8.190 nan 0.000 0.430 220 D N 1.933 122.285 120.400 -0.081 0.000 2.552 220 D HA 0.277 4.917 4.640 -0.000 0.000 0.285 220 D C -0.434 175.830 176.300 -0.061 0.000 1.206 220 D CA -0.510 53.440 54.000 -0.083 0.000 0.826 220 D CB 0.786 41.553 40.800 -0.055 0.000 1.179 220 D HN 0.298 nan 8.370 nan 0.000 0.508 221 K N 2.502 122.856 120.400 -0.077 0.000 2.412 221 K HA 0.108 4.428 4.320 -0.000 0.000 0.281 221 K C 0.554 177.161 176.600 0.011 0.000 1.027 221 K CA -0.446 55.823 56.287 -0.029 0.000 0.989 221 K CB 0.514 32.995 32.500 -0.031 0.000 0.935 221 K HN 0.030 nan 8.250 nan 0.000 0.475 226 E N 5.050 125.345 120.200 0.158 0.000 2.356 226 E HA 0.788 5.138 4.350 -0.000 0.000 0.275 226 E C -2.939 173.723 176.600 0.104 0.000 0.904 226 E CA -2.086 54.392 56.400 0.131 0.000 0.757 226 E CB 2.276 32.033 29.700 0.095 0.000 1.232 226 E HN 0.360 nan 8.360 nan 0.000 0.442 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.142 63.100 0.071 0.000 0.800 227 P CB 0.000 31.737 31.700 0.062 0.000 0.726