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 2wdj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.968 176.300 -0.554 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.168 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N 0.744 120.560 120.400 -0.975 0.000 2.790 2 K HA 0.012 4.332 4.320 -0.000 0.000 0.244 2 K C 1.023 177.158 176.600 -0.774 0.000 1.188 2 K CA 0.884 56.383 56.287 -1.313 0.000 1.186 2 K CB -0.996 31.106 32.500 -0.664 0.000 1.014 2 K HN 0.524 nan 8.250 nan 0.000 0.523 3 G N 1.816 110.134 108.800 -0.803 0.000 2.582 3 G HA2 0.661 4.621 3.960 -0.000 0.000 0.232 3 G HA3 0.661 4.621 3.960 -0.000 0.000 0.232 3 G C -0.300 174.609 174.900 0.015 0.000 1.458 3 G CA -0.295 44.742 45.100 -0.106 0.000 1.062 3 G HN 0.593 nan 8.290 nan 0.000 0.566 4 I N -2.490 118.138 120.570 0.098 0.000 1.677 4 I HA 0.141 4.311 4.170 -0.000 0.000 0.316 4 I C -1.512 174.630 176.117 0.042 0.000 3.045 4 I CA -0.510 60.849 61.300 0.100 0.000 1.014 4 I CB 0.099 38.172 38.000 0.121 0.000 2.406 4 I HN 0.514 nan 8.210 nan 0.000 0.686 5 L N 4.712 125.928 121.223 -0.012 0.000 2.286 5 L HA 1.105 5.445 4.340 -0.000 0.000 0.265 5 L C 0.385 176.963 176.870 -0.487 0.000 1.012 5 L CA -0.321 54.367 54.840 -0.253 0.000 0.818 5 L CB 1.849 43.720 42.059 -0.314 0.000 1.337 5 L HN 0.926 nan 8.230 nan 0.000 0.438 6 G N -0.332 107.990 108.800 -0.796 0.000 2.387 6 G HA2 0.465 4.425 3.960 -0.000 0.000 0.294 6 G HA3 0.465 4.425 3.960 -0.000 0.000 0.294 6 G C -1.685 172.964 174.900 -0.417 0.000 1.509 6 G CA -0.477 44.227 45.100 -0.661 0.000 0.806 6 G HN 0.555 nan 8.290 nan 0.000 0.546 7 V N -1.340 118.498 119.914 -0.128 0.000 2.427 7 V HA 0.770 4.890 4.120 -0.000 0.000 0.286 7 V C 0.413 176.500 176.094 -0.013 0.000 1.034 7 V CA -1.196 61.084 62.300 -0.034 0.000 0.893 7 V CB 1.402 33.281 31.823 0.092 0.000 0.982 7 V HN 0.967 nan 8.190 nan 0.000 0.452 8 K N 3.208 123.590 120.400 -0.029 0.000 2.416 8 K HA 0.306 4.626 4.320 -0.000 0.000 0.283 8 K C 0.412 177.010 176.600 -0.004 0.000 1.037 8 K CA 0.292 56.565 56.287 -0.023 0.000 0.995 8 K CB 1.541 34.021 32.500 -0.033 0.000 0.938 8 K HN 0.790 nan 8.250 nan 0.000 0.475 9 V N 2.753 122.668 119.914 0.001 0.000 3.263 9 V HA 0.388 4.508 4.120 -0.000 0.000 0.248 9 V C 0.476 176.568 176.094 -0.002 0.000 1.145 9 V CA 1.475 63.779 62.300 0.007 0.000 1.107 9 V CB -0.048 31.786 31.823 0.017 0.000 0.797 9 V HN 1.085 nan 8.190 nan 0.000 0.467 10 G N 0.516 109.309 108.800 -0.010 0.000 2.359 10 G HA2 0.361 4.321 3.960 -0.000 0.000 0.293 10 G HA3 0.361 4.321 3.960 -0.000 0.000 0.293 10 G C -1.104 173.784 174.900 -0.021 0.000 1.300 10 G CA -0.303 44.788 45.100 -0.015 0.000 0.888 10 G HN 1.023 nan 8.290 nan 0.000 0.541 11 M N -1.112 118.473 119.600 -0.025 0.000 2.578 11 M HA 0.901 5.381 4.480 -0.000 0.000 0.276 11 M C -0.282 175.995 176.300 -0.038 0.000 1.245 11 M CA -0.305 54.975 55.300 -0.033 0.000 0.871 11 M CB 2.167 34.747 32.600 -0.033 0.000 1.722 11 M HN 1.668 nan 8.290 nan 0.000 0.473 12 T N -1.304 113.220 114.554 -0.051 0.000 2.637 12 T HA 0.735 5.085 4.350 -0.000 0.000 0.303 12 T C -1.313 173.335 174.700 -0.087 0.000 1.288 12 T CA -1.168 60.892 62.100 -0.065 0.000 1.040 12 T CB 1.670 70.494 68.868 -0.073 0.000 1.644 12 T HN 1.141 nan 8.240 nan 0.000 0.480 13 R N 0.128 120.551 120.500 -0.129 0.000 2.854 13 R HA 0.918 5.258 4.340 -0.000 0.000 0.271 13 R C -0.538 175.582 176.300 -0.299 0.000 0.994 13 R CA -1.166 54.832 56.100 -0.171 0.000 0.945 13 R CB 1.719 31.931 30.300 -0.146 0.000 1.194 13 R HN 0.979 nan 8.270 nan 0.000 0.476 14 I N -2.474 117.905 120.570 -0.319 0.000 3.264 14 I HA 0.612 4.782 4.170 -0.000 0.000 0.315 14 I C -1.477 174.408 176.117 -0.387 0.000 1.154 14 I CA -1.473 59.573 61.300 -0.423 0.000 0.962 14 I CB 2.224 40.113 38.000 -0.186 0.000 1.265 14 I HN 0.408 nan 8.210 nan 0.000 0.463 15 F N 1.676 121.626 119.950 -0.001 0.000 2.427 15 F HA 0.631 5.158 4.527 -0.000 0.000 0.346 15 F C 0.219 176.019 175.800 -0.001 0.000 1.120 15 F CA -0.599 57.400 58.000 -0.001 0.000 1.033 15 F CB 1.303 40.303 39.000 -0.001 0.000 1.126 15 F HN 0.306 nan 8.300 nan 0.000 0.462 16 R N 2.259 122.874 120.500 0.191 0.000 2.435 16 R HA 0.240 4.580 4.340 -0.000 0.000 0.308 16 R C -0.273 176.073 176.300 0.078 0.000 0.975 16 R CA -0.141 56.020 56.100 0.102 0.000 0.867 16 R CB 1.099 31.435 30.300 0.061 0.000 1.171 16 R HN 0.845 nan 8.270 nan 0.000 0.470 17 D N 1.621 122.056 120.400 0.059 0.000 3.671 17 D HA -0.241 4.399 4.640 -0.000 0.000 0.204 17 D C 0.002 176.313 176.300 0.019 0.000 1.267 17 D CA 2.285 56.304 54.000 0.032 0.000 2.305 17 D CB -0.602 40.213 40.800 0.025 0.000 1.237 17 D HN 0.716 nan 8.370 nan 0.000 0.443 18 D N -1.265 119.151 120.400 0.027 0.000 3.899 18 D HA 0.015 4.655 4.640 -0.000 0.000 0.270 18 D C -0.771 175.529 176.300 -0.000 0.000 0.842 18 D CA 0.252 54.241 54.000 -0.018 0.000 0.782 18 D CB -0.031 40.743 40.800 -0.043 0.000 1.750 18 D HN 0.614 nan 8.370 nan 0.000 0.244 19 R N 0.256 120.797 120.500 0.069 0.000 2.476 19 R HA 0.818 5.157 4.340 -0.000 0.000 0.305 19 R C -0.186 176.222 176.300 0.180 0.000 0.965 19 R CA -0.774 55.380 56.100 0.089 0.000 0.867 19 R CB 1.562 31.894 30.300 0.054 0.000 1.176 19 R HN -0.089 nan 8.270 nan 0.000 0.447 20 A N 3.213 126.192 122.820 0.264 0.000 2.546 20 A HA 0.349 4.669 4.320 -0.000 0.000 0.243 20 A C 0.489 178.134 177.584 0.103 0.000 1.063 20 A CA -0.210 52.000 52.037 0.289 0.000 0.757 20 A CB 0.112 19.299 19.000 0.313 0.000 0.991 20 A HN 0.767 nan 8.150 nan 0.000 0.503 21 V N 1.215 121.149 119.914 0.034 0.000 2.540 21 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 21 V C -2.710 173.362 176.094 -0.036 0.000 1.035 21 V CA -2.504 59.797 62.300 0.001 0.000 0.873 21 V CB 1.880 33.704 31.823 0.002 0.000 0.992 21 V HN 0.760 nan 8.190 nan 0.000 0.428 22 P HA 0.347 nan 4.420 nan 0.000 0.282 22 P C -0.554 176.720 177.300 -0.044 0.000 1.262 22 P CA 0.001 63.077 63.100 -0.039 0.000 0.773 22 P CB 1.502 33.186 31.700 -0.027 0.000 0.879 23 V N 0.262 120.145 119.914 -0.053 0.000 2.531 23 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 23 V C -0.094 175.973 176.094 -0.047 0.000 1.034 23 V CA -0.630 61.640 62.300 -0.050 0.000 0.865 23 V CB 1.474 33.264 31.823 -0.055 0.000 0.995 23 V HN 0.512 nan 8.190 nan 0.000 0.424 24 T N 4.035 118.563 114.554 -0.044 0.000 2.767 24 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 24 T C -0.349 174.330 174.700 -0.036 0.000 0.963 24 T CA -0.194 61.882 62.100 -0.040 0.000 1.019 24 T CB 0.979 69.822 68.868 -0.042 0.000 0.923 24 T HN 0.766 nan 8.240 nan 0.000 0.468 25 V N 7.359 127.256 119.914 -0.028 0.000 2.461 25 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 25 V C 0.116 176.204 176.094 -0.011 0.000 1.047 25 V CA -0.670 61.620 62.300 -0.018 0.000 0.955 25 V CB 0.692 32.507 31.823 -0.012 0.000 0.988 25 V HN 0.715 nan 8.190 nan 0.000 0.471 26 I N 5.050 125.617 120.570 -0.004 0.000 2.957 26 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 26 I C -0.525 175.614 176.117 0.036 0.000 1.063 26 I CA -1.149 60.153 61.300 0.003 0.000 1.033 26 I CB 1.923 39.915 38.000 -0.014 0.000 1.230 26 I HN 0.436 nan 8.210 nan 0.000 0.447 27 L N 3.075 124.333 121.223 0.059 0.000 2.388 27 L HA 0.645 4.985 4.340 -0.000 0.000 0.267 27 L C 0.029 177.014 176.870 0.191 0.000 0.995 27 L CA -0.177 54.735 54.840 0.121 0.000 0.864 27 L CB 1.089 43.237 42.059 0.147 0.000 1.216 27 L HN 0.681 nan 8.230 nan 0.000 0.430 28 A N 4.377 127.308 122.820 0.184 0.000 3.258 28 A HA 0.604 4.924 4.320 -0.000 0.000 0.275 28 A C 0.944 178.707 177.584 0.297 0.000 1.452 28 A CA 0.015 52.194 52.037 0.235 0.000 1.120 28 A CB -1.118 17.986 19.000 0.173 0.000 1.107 28 A HN 0.831 nan 8.150 nan 0.000 0.651 29 G N 1.171 110.201 108.800 0.383 0.000 2.765 29 G HA2 0.250 4.210 3.960 -0.000 0.000 0.230 29 G HA3 0.250 4.210 3.960 -0.000 0.000 0.230 29 G C -2.401 172.569 174.900 0.117 0.000 1.238 29 G CA -0.484 44.701 45.100 0.143 0.000 0.854 29 G HN 0.372 nan 8.290 nan 0.000 0.579 30 P HA 0.003 nan 4.420 nan 0.000 0.264 30 P C -0.160 177.171 177.300 0.051 0.000 1.173 30 P CA 0.231 63.349 63.100 0.030 0.000 0.761 30 P CB 0.414 32.109 31.700 -0.009 0.000 0.794 31 C N 6.246 125.596 119.300 0.084 0.000 2.357 31 C HA 0.271 4.731 4.460 -0.000 0.000 0.300 31 C C -2.198 172.824 174.990 0.054 0.000 1.074 31 C CA -1.618 57.464 59.018 0.108 0.000 1.566 31 C CB 0.085 27.918 27.740 0.155 0.000 1.791 31 C HN 0.500 nan 8.230 nan 0.000 0.415 32 P HA -0.014 nan 4.420 nan 0.000 0.259 32 P C 0.254 177.551 177.300 -0.004 0.000 1.211 32 P CA 0.652 63.762 63.100 0.017 0.000 0.810 32 P CB 0.301 32.009 31.700 0.013 0.000 0.815 33 V N 5.685 125.583 119.914 -0.027 0.000 2.740 33 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 33 V C 0.621 176.595 176.094 -0.199 0.000 1.054 33 V CA 0.381 62.617 62.300 -0.106 0.000 1.106 33 V CB 0.747 32.492 31.823 -0.130 0.000 0.957 33 V HN 0.394 nan 8.190 nan 0.000 0.486 34 V N 2.994 122.704 119.914 -0.339 0.000 2.864 34 V HA 0.627 4.747 4.120 -0.000 0.000 0.378 34 V C -0.509 175.097 176.094 -0.813 0.000 1.346 34 V CA 0.172 62.127 62.300 -0.575 0.000 1.328 34 V CB -0.706 30.978 31.823 -0.232 0.000 1.361 34 V HN 1.213 nan 8.190 nan 0.000 0.641 35 Q N 0.546 119.810 119.800 -0.892 0.000 2.993 35 Q HA 0.328 4.668 4.340 -0.000 0.000 0.225 35 Q C -1.875 173.885 176.000 -0.400 0.000 0.998 35 Q CA -0.571 54.833 55.803 -0.664 0.000 0.912 35 Q CB 1.210 29.700 28.738 -0.413 0.000 2.199 35 Q HN 0.719 nan 8.270 nan 0.000 0.560 36 R N 1.748 122.072 120.500 -0.294 0.000 2.575 36 R HA 0.495 4.835 4.340 -0.000 0.000 0.293 36 R C -0.727 175.438 176.300 -0.226 0.000 0.983 36 R CA -0.941 55.026 56.100 -0.223 0.000 0.887 36 R CB 1.456 31.656 30.300 -0.167 0.000 1.184 36 R HN 0.312 nan 8.270 nan 0.000 0.445 37 R N 2.074 122.399 120.500 -0.292 0.000 3.956 37 R HA 0.092 4.432 4.340 -0.000 0.000 0.237 37 R C -0.159 175.857 176.300 -0.472 0.000 1.552 37 R CA -0.200 55.622 56.100 -0.464 0.000 1.529 37 R CB 0.074 29.887 30.300 -0.811 0.000 1.376 37 R HN 0.713 nan 8.270 nan 0.000 0.733 38 T N -1.570 112.826 114.554 -0.263 0.000 2.940 38 T HA 0.117 4.467 4.350 -0.000 0.000 0.309 38 T C -1.962 172.643 174.700 -0.158 0.000 1.056 38 T CA -1.310 60.685 62.100 -0.175 0.000 1.137 38 T CB 0.929 69.737 68.868 -0.101 0.000 0.976 38 T HN 0.043 nan 8.240 nan 0.000 0.547 39 P HA -0.017 nan 4.420 nan 0.000 0.314 39 P C 0.671 177.957 177.300 -0.024 0.000 1.521 39 P CA 0.597 63.672 63.100 -0.042 0.000 0.754 39 P CB -0.248 31.445 31.700 -0.012 0.000 1.692 40 E N -1.987 118.190 120.200 -0.038 0.000 3.706 40 E HA 0.057 4.407 4.350 -0.000 0.000 0.266 40 E C 1.196 177.784 176.600 -0.021 0.000 1.251 40 E CA -0.140 56.249 56.400 -0.018 0.000 1.870 40 E CB -0.367 29.323 29.700 -0.015 0.000 1.842 40 E HN -0.025 nan 8.360 nan 0.000 0.862 41 K N 1.002 121.379 120.400 -0.038 0.000 2.044 41 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 41 K C 1.335 177.912 176.600 -0.039 0.000 1.049 41 K CA 2.221 58.488 56.287 -0.034 0.000 0.927 41 K CB -0.011 32.460 32.500 -0.047 0.000 0.713 41 K HN 0.205 nan 8.250 nan 0.000 0.443 42 D N -1.883 118.462 120.400 -0.093 0.000 2.479 42 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 42 D C 0.282 176.590 176.300 0.012 0.000 1.104 42 D CA 0.524 54.479 54.000 -0.075 0.000 0.849 42 D CB 1.056 41.693 40.800 -0.271 0.000 1.072 42 D HN 0.309 nan 8.370 nan 0.000 0.502 43 G N 1.921 110.692 108.800 -0.048 0.000 2.392 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.290 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.290 43 G C 0.227 175.249 174.900 0.203 0.000 1.032 43 G CA 1.104 46.236 45.100 0.053 0.000 1.269 43 G HN 0.533 nan 8.290 nan 0.000 0.511 44 Y N -3.832 116.467 120.300 -0.001 0.000 2.913 44 Y HA 0.265 4.815 4.550 -0.000 0.000 0.342 44 Y C 0.455 176.357 175.900 0.002 0.000 0.893 44 Y CA 0.527 58.628 58.100 0.001 0.000 0.881 44 Y CB -0.410 38.051 38.460 0.001 0.000 1.370 44 Y HN 1.286 nan 8.280 nan 0.000 0.524 45 T N 1.496 115.915 114.554 -0.225 0.000 0.575 45 T HA 0.405 4.755 4.350 -0.000 0.000 0.770 45 T C -0.654 174.038 174.700 -0.013 0.000 0.992 45 T CA 0.630 62.656 62.100 -0.123 0.000 4.059 45 T CB -1.288 67.589 68.868 0.016 0.000 2.293 45 T HN 1.878 nan 8.240 nan 0.000 0.396 46 A N 2.993 125.753 122.820 -0.100 0.000 2.586 46 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 46 A C -1.020 176.516 177.584 -0.080 0.000 1.013 46 A CA -0.633 51.414 52.037 0.016 0.000 0.707 46 A CB 1.103 20.225 19.000 0.204 0.000 1.276 46 A HN 1.099 nan 8.150 nan 0.000 0.414 47 V N 1.442 121.320 119.914 -0.061 0.000 2.713 47 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 47 V C 0.463 176.509 176.094 -0.079 0.000 1.052 47 V CA -0.222 61.992 62.300 -0.143 0.000 0.967 47 V CB 1.746 33.417 31.823 -0.254 0.000 1.019 47 V HN 0.910 nan 8.190 nan 0.000 0.459 48 Q N 3.241 122.964 119.800 -0.128 0.000 2.721 48 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 48 Q C -1.428 174.525 176.000 -0.079 0.000 1.070 48 Q CA -0.713 55.037 55.803 -0.088 0.000 0.910 48 Q CB 0.572 29.237 28.738 -0.121 0.000 1.163 48 Q HN 0.617 nan 8.270 nan 0.000 0.501 49 L N 1.288 122.499 121.223 -0.020 0.000 2.456 49 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 49 L C 0.955 177.851 176.870 0.043 0.000 1.189 49 L CA 0.536 55.386 54.840 0.016 0.000 0.846 49 L CB 0.511 42.615 42.059 0.075 0.000 1.111 49 L HN 0.458 nan 8.230 nan 0.000 0.475 50 G N 0.935 109.768 108.800 0.054 0.000 2.471 50 G HA2 0.660 4.620 3.960 -0.000 0.000 0.332 50 G HA3 0.660 4.620 3.960 -0.000 0.000 0.332 50 G C -1.741 173.263 174.900 0.174 0.000 1.176 50 G CA -0.264 44.885 45.100 0.081 0.000 0.949 50 G HN 0.417 nan 8.290 nan 0.000 0.488 51 F N 0.515 120.467 119.950 0.003 0.000 2.628 51 F HA 0.617 5.144 4.527 -0.000 0.000 0.309 51 F C -1.024 174.781 175.800 0.009 0.000 1.108 51 F CA -0.958 57.048 58.000 0.009 0.000 0.971 51 F CB 1.707 40.715 39.000 0.014 0.000 1.279 51 F HN 0.656 nan 8.300 nan 0.000 0.441 52 L N 4.831 125.460 121.223 -0.990 0.000 2.344 52 L HA -0.106 4.234 4.340 -0.000 0.000 0.542 52 L C -2.174 174.535 176.870 -0.269 0.000 1.001 52 L CA -0.199 54.245 54.840 -0.661 0.000 1.242 52 L CB -1.149 40.758 42.059 -0.253 0.000 1.749 52 L HN 0.592 nan 8.230 nan 0.000 0.902 53 P HA -0.123 nan 4.420 nan 0.000 0.287 53 P C -0.316 176.940 177.300 -0.073 0.000 1.744 53 P CA 0.730 63.754 63.100 -0.127 0.000 1.448 53 P CB 0.076 31.709 31.700 -0.112 0.000 0.907 54 Q N 0.078 119.848 119.800 -0.051 0.000 2.587 54 Q HA -0.219 4.121 4.340 -0.000 0.000 0.326 54 Q C -0.360 175.627 176.000 -0.020 0.000 1.344 54 Q CA 0.779 56.564 55.803 -0.029 0.000 1.051 54 Q CB -0.470 28.254 28.738 -0.023 0.000 1.318 54 Q HN 0.483 nan 8.270 nan 0.000 0.481 55 N N 0.323 119.017 118.700 -0.011 0.000 4.036 55 N HA 0.113 4.853 4.740 -0.000 0.000 0.178 55 N C -2.856 172.654 175.510 -0.001 0.000 1.378 55 N CA -0.866 52.182 53.050 -0.003 0.000 0.851 55 N CB 0.870 39.356 38.487 -0.000 0.000 1.714 55 N HN 0.374 nan 8.380 nan 0.000 0.771 56 P HA -0.115 nan 4.420 nan 0.000 0.169 56 P C -0.470 176.832 177.300 0.003 0.000 0.959 56 P CA 0.721 63.821 63.100 0.000 0.000 1.293 56 P CB -0.360 31.340 31.700 0.001 0.000 1.566 57 K N 1.347 121.749 120.400 0.003 0.000 3.333 57 K HA -0.263 4.057 4.320 -0.000 0.000 0.267 57 K C 0.424 177.028 176.600 0.007 0.000 0.863 57 K CA 0.581 56.872 56.287 0.005 0.000 0.646 57 K CB -0.685 31.818 32.500 0.005 0.000 1.499 57 K HN 0.495 nan 8.250 nan 0.000 0.461 58 R N 0.043 120.547 120.500 0.007 0.000 2.423 58 R HA 0.041 4.381 4.340 -0.000 0.000 0.248 58 R C 1.548 177.855 176.300 0.010 0.000 1.019 58 R CA -0.185 55.920 56.100 0.008 0.000 1.119 58 R CB 0.165 30.470 30.300 0.008 0.000 1.176 58 R HN 0.169 nan 8.270 nan 0.000 0.526 59 V N 1.581 121.501 119.914 0.011 0.000 2.747 59 V HA -0.104 4.016 4.120 -0.000 0.000 0.147 59 V C 0.373 176.476 176.094 0.014 0.000 0.734 59 V CA 1.489 63.797 62.300 0.014 0.000 1.291 59 V CB 0.212 32.044 31.823 0.015 0.000 0.874 59 V HN 0.818 nan 8.190 nan 0.000 0.384 60 N N -2.506 116.203 118.700 0.015 0.000 3.178 60 N HA -0.072 4.668 4.740 -0.000 0.000 0.267 60 N C 0.591 176.111 175.510 0.017 0.000 1.187 60 N CA 0.303 53.361 53.050 0.014 0.000 0.684 60 N CB -0.565 37.929 38.487 0.013 0.000 1.690 60 N HN 0.598 nan 8.380 nan 0.000 0.281 61 R N 0.647 121.156 120.500 0.015 0.000 2.248 61 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 61 R C -1.177 175.136 176.300 0.022 0.000 1.111 61 R CA 2.544 58.654 56.100 0.017 0.000 0.894 61 R CB -1.679 28.630 30.300 0.016 0.000 0.905 61 R HN 0.736 nan 8.270 nan 0.000 0.426 62 P HA 0.051 nan 4.420 nan 0.000 0.262 62 P C 0.111 177.431 177.300 0.033 0.000 1.620 62 P CA 0.213 63.331 63.100 0.031 0.000 1.089 62 P CB 0.919 32.635 31.700 0.027 0.000 1.601 63 L N 3.208 124.454 121.223 0.038 0.000 2.162 63 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 63 L C 1.105 178.008 176.870 0.056 0.000 1.086 63 L CA 0.556 55.420 54.840 0.040 0.000 0.778 63 L CB -0.241 41.840 42.059 0.036 0.000 0.928 63 L HN 0.288 nan 8.230 nan 0.000 0.446 64 K N 0.598 121.044 120.400 0.077 0.000 4.040 64 K HA -0.199 4.121 4.320 -0.000 0.000 0.279 64 K C 0.580 177.258 176.600 0.130 0.000 0.890 64 K CA 0.322 56.678 56.287 0.116 0.000 0.782 64 K CB -1.460 31.084 32.500 0.075 0.000 1.613 64 K HN 0.602 nan 8.250 nan 0.000 0.440 65 G N 0.396 109.275 108.800 0.131 0.000 3.088 65 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 65 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 65 G C 0.717 175.722 174.900 0.176 0.000 1.159 65 G CA 0.436 45.607 45.100 0.118 0.000 0.760 65 G HN 0.829 nan 8.290 nan 0.000 0.550 66 H N -1.014 118.111 119.070 0.091 0.000 2.501 66 H HA -0.055 4.501 4.556 -0.000 0.000 0.296 66 H C -0.192 175.211 175.328 0.125 0.000 1.115 66 H CA 0.518 56.628 56.048 0.102 0.000 1.242 66 H CB -0.055 29.793 29.762 0.143 0.000 1.363 66 H HN 0.269 nan 8.280 nan 0.000 0.537 67 F N -1.668 118.367 119.950 0.142 0.000 2.522 67 F HA 0.423 4.950 4.527 0.000 0.000 0.324 67 F C 1.048 176.871 175.800 0.038 0.000 1.077 67 F CA -0.233 57.807 58.000 0.067 0.000 0.944 67 F CB 1.259 40.253 39.000 -0.011 0.000 1.175 67 F HN 0.027 nan 8.300 nan 0.000 0.468 68 A N 3.274 126.128 122.820 0.056 0.000 1.870 68 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 68 A C 1.884 179.522 177.584 0.091 0.000 1.224 68 A CA 2.103 54.166 52.037 0.043 0.000 0.650 68 A CB -0.740 18.263 19.000 0.006 0.000 0.836 68 A HN 0.816 nan 8.150 nan 0.000 0.454 69 K N 0.253 120.734 120.400 0.136 0.000 2.640 69 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 69 K C 1.758 178.406 176.600 0.080 0.000 1.036 69 K CA 0.394 56.739 56.287 0.096 0.000 0.962 69 K CB -0.408 32.150 32.500 0.095 0.000 0.791 69 K HN 0.537 nan 8.250 nan 0.000 0.491 70 A N 1.804 124.685 122.820 0.102 0.000 1.958 70 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 70 A C 1.447 179.057 177.584 0.043 0.000 1.178 70 A CA 1.233 53.316 52.037 0.078 0.000 0.642 70 A CB -1.190 17.862 19.000 0.087 0.000 0.816 70 A HN 0.439 nan 8.150 nan 0.000 0.453 71 G N -0.485 108.336 108.800 0.036 0.000 2.761 71 G HA2 0.075 4.035 3.960 -0.000 0.000 0.344 71 G HA3 0.075 4.035 3.960 -0.000 0.000 0.344 71 G C 0.327 175.232 174.900 0.008 0.000 0.127 71 G CA 0.219 45.329 45.100 0.017 0.000 1.225 71 G HN 1.431 nan 8.290 nan 0.000 0.515 72 V N 1.170 121.088 119.914 0.007 0.000 5.720 72 V HA -0.261 3.859 4.120 -0.000 0.000 0.167 72 V C 1.237 177.331 176.094 0.001 0.000 0.719 72 V CA 1.524 63.826 62.300 0.002 0.000 0.518 72 V CB -1.674 30.146 31.823 -0.006 0.000 0.203 72 V HN 1.277 nan 8.190 nan 0.000 0.402 73 E N 3.920 124.126 120.200 0.010 0.000 3.593 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.311 73 E C -1.341 175.260 176.600 0.000 0.000 0.834 73 E CA 0.220 56.627 56.400 0.011 0.000 1.014 73 E CB 0.402 30.113 29.700 0.018 0.000 1.006 73 E HN 0.620 nan 8.360 nan 0.000 0.521 74 P HA -0.026 nan 4.420 nan 0.000 0.278 74 P C 0.257 177.564 177.300 0.012 0.000 1.238 74 P CA -0.321 62.773 63.100 -0.010 0.000 0.794 74 P CB 1.206 32.901 31.700 -0.007 0.000 0.955 75 V N 4.283 124.201 119.914 0.007 0.000 2.273 75 V HA -0.138 3.982 4.120 -0.000 0.000 0.206 75 V C 1.435 177.568 176.094 0.065 0.000 0.970 75 V CA 1.094 63.412 62.300 0.029 0.000 1.050 75 V CB -1.231 30.607 31.823 0.026 0.000 0.672 75 V HN 0.581 nan 8.190 nan 0.000 0.471 76 R N 0.866 121.433 120.500 0.111 0.000 3.501 76 R HA -0.013 4.327 4.340 -0.000 0.000 0.332 76 R C 0.257 176.652 176.300 0.159 0.000 0.776 76 R CA 0.091 56.285 56.100 0.157 0.000 1.007 76 R CB -1.342 29.120 30.300 0.270 0.000 0.929 76 R HN 0.329 nan 8.270 nan 0.000 0.372 77 I N 2.288 122.912 120.570 0.091 0.000 3.647 77 I HA -0.337 3.833 4.170 -0.000 0.000 0.222 77 I C 0.646 176.812 176.117 0.081 0.000 1.383 77 I CA 0.810 62.150 61.300 0.068 0.000 1.046 77 I CB -0.193 37.832 38.000 0.040 0.000 1.532 77 I HN 0.418 nan 8.210 nan 0.000 0.843 78 L N -0.008 121.245 121.223 0.050 0.000 2.325 78 L HA 0.797 5.137 4.340 -0.000 0.000 0.278 78 L C -0.542 176.343 176.870 0.025 0.000 1.023 78 L CA -0.798 54.067 54.840 0.042 0.000 0.811 78 L CB 1.502 43.569 42.059 0.014 0.000 1.249 78 L HN 0.339 nan 8.230 nan 0.000 0.431 79 R N 0.898 121.413 120.500 0.026 0.000 2.628 79 R HA 0.442 4.782 4.340 -0.000 0.000 0.288 79 R C -0.776 175.541 176.300 0.029 0.000 0.980 79 R CA -0.640 55.472 56.100 0.019 0.000 0.891 79 R CB 1.914 32.219 30.300 0.007 0.000 1.188 79 R HN 0.693 nan 8.270 nan 0.000 0.450 80 E N 1.996 122.218 120.200 0.036 0.000 2.410 80 E HA 0.142 4.492 4.350 -0.000 0.000 0.255 80 E C 0.264 176.912 176.600 0.080 0.000 1.194 80 E CA 0.055 56.490 56.400 0.058 0.000 0.955 80 E CB 0.589 30.342 29.700 0.088 0.000 0.988 80 E HN 0.309 nan 8.360 nan 0.000 0.461 81 I N 1.992 122.635 120.570 0.120 0.000 3.376 81 I HA 0.115 4.285 4.170 -0.000 0.000 0.326 81 I C 0.353 176.583 176.117 0.189 0.000 1.538 81 I CA -0.037 61.362 61.300 0.165 0.000 0.989 81 I CB -0.565 37.600 38.000 0.276 0.000 1.413 81 I HN 0.520 nan 8.210 nan 0.000 0.547 82 R N 1.811 122.409 120.500 0.163 0.000 3.419 82 R HA -0.232 4.108 4.340 -0.000 0.000 0.624 82 R C -0.252 176.163 176.300 0.192 0.000 0.241 82 R CA 1.268 57.478 56.100 0.182 0.000 1.920 82 R CB -0.826 29.549 30.300 0.127 0.000 0.844 82 R HN 0.345 nan 8.270 nan 0.000 0.630 83 D N 1.404 121.907 120.400 0.172 0.000 2.536 83 D HA 0.090 4.730 4.640 -0.000 0.000 0.260 83 D C 0.298 176.746 176.300 0.246 0.000 1.270 83 D CA 1.209 55.304 54.000 0.159 0.000 0.934 83 D CB -0.596 40.276 40.800 0.121 0.000 1.129 83 D HN 0.393 nan 8.370 nan 0.000 0.533 84 F N 2.248 122.206 119.950 0.013 0.000 3.798 84 F HA 0.012 4.539 4.527 0.000 0.000 0.386 84 F C -1.807 173.986 175.800 -0.012 0.000 0.924 84 F CA -0.870 57.131 58.000 0.001 0.000 1.658 84 F CB 0.337 39.338 39.000 0.002 0.000 2.209 84 F HN 0.038 nan 8.300 nan 0.000 0.861 85 N N 7.052 125.690 118.700 -0.104 0.000 2.437 85 N HA 0.566 5.306 4.740 -0.000 0.000 0.259 85 N C -2.693 172.661 175.510 -0.261 0.000 0.983 85 N CA -1.098 51.790 53.050 -0.270 0.000 0.937 85 N CB 1.868 40.284 38.487 -0.119 0.000 1.122 85 N HN 0.468 nan 8.380 nan 0.000 0.499 86 P HA 0.365 nan 4.420 nan 0.000 0.293 86 P C -1.049 176.170 177.300 -0.135 0.000 1.305 86 P CA -0.483 62.480 63.100 -0.229 0.000 0.874 86 P CB 1.153 32.639 31.700 -0.358 0.000 1.288 87 E N -0.049 120.114 120.200 -0.062 0.000 2.222 87 E HA 0.304 4.654 4.350 -0.000 0.000 0.312 87 E C 0.673 177.248 176.600 -0.041 0.000 1.263 87 E CA -0.715 55.663 56.400 -0.037 0.000 1.356 87 E CB -1.207 28.485 29.700 -0.013 0.000 1.180 87 E HN 0.539 nan 8.360 nan 0.000 0.494 88 G N 2.446 111.206 108.800 -0.067 0.000 2.164 88 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.259 88 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.259 88 G C -0.301 174.603 174.900 0.007 0.000 0.894 88 G CA 0.304 45.374 45.100 -0.051 0.000 0.961 88 G HN 0.640 nan 8.290 nan 0.000 0.369 89 D N 0.391 120.794 120.400 0.005 0.000 3.441 89 D HA 0.116 4.756 4.640 -0.000 0.000 0.131 89 D C -0.087 176.224 176.300 0.017 0.000 0.934 89 D CA 0.434 54.451 54.000 0.028 0.000 1.949 89 D CB -0.847 39.969 40.800 0.026 0.000 0.635 89 D HN 0.667 nan 8.370 nan 0.000 0.885 90 T N -0.388 114.176 114.554 0.016 0.000 1.377 90 T HA -0.111 4.239 4.350 -0.000 0.000 0.677 90 T C 0.073 174.787 174.700 0.023 0.000 0.963 90 T CA 0.394 62.505 62.100 0.020 0.000 3.590 90 T CB -0.538 68.341 68.868 0.018 0.000 2.055 90 T HN 0.197 nan 8.240 nan 0.000 0.401 91 V N 4.489 124.426 119.914 0.037 0.000 2.743 91 V HA 0.866 4.986 4.120 -0.000 0.000 0.301 91 V C 1.010 177.133 176.094 0.048 0.000 1.057 91 V CA 0.300 62.633 62.300 0.054 0.000 1.006 91 V CB 2.058 33.949 31.823 0.114 0.000 1.024 91 V HN 1.176 nan 8.190 nan 0.000 0.473 92 T N -0.678 113.889 114.554 0.021 0.000 2.787 92 T HA 0.399 4.749 4.350 -0.000 0.000 0.297 92 T C 0.732 175.428 174.700 -0.006 0.000 1.221 92 T CA -0.270 61.844 62.100 0.025 0.000 1.006 92 T CB 1.212 70.097 68.868 0.028 0.000 1.328 92 T HN 0.089 nan 8.240 nan 0.000 0.509 93 V N 1.415 121.355 119.914 0.043 0.000 2.313 93 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 93 V C 2.572 178.684 176.094 0.031 0.000 1.070 93 V CA 2.511 64.855 62.300 0.073 0.000 1.057 93 V CB -1.196 30.684 31.823 0.095 0.000 0.653 93 V HN 0.967 nan 8.190 nan 0.000 0.450 94 E N -0.406 119.801 120.200 0.011 0.000 2.448 94 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 94 E C 1.872 178.444 176.600 -0.045 0.000 1.046 94 E CA 1.007 57.408 56.400 0.002 0.000 0.871 94 E CB -0.308 29.394 29.700 0.004 0.000 0.790 94 E HN 0.525 nan 8.360 nan 0.000 0.545 95 I N 0.140 120.621 120.570 -0.149 0.000 2.676 95 I HA -0.120 4.050 4.170 -0.000 0.000 0.259 95 I C 0.462 176.366 176.117 -0.355 0.000 1.194 95 I CA 0.782 61.898 61.300 -0.305 0.000 1.473 95 I CB -0.031 37.665 38.000 -0.506 0.000 1.096 95 I HN -0.084 nan 8.210 nan 0.000 0.443 96 F N 1.277 121.221 119.950 -0.010 0.000 2.436 96 F HA 0.443 4.970 4.527 0.000 0.000 0.340 96 F C 0.623 176.418 175.800 -0.009 0.000 1.113 96 F CA -1.152 56.836 58.000 -0.019 0.000 1.022 96 F CB 0.737 39.722 39.000 -0.025 0.000 1.128 96 F HN -0.294 nan 8.300 nan 0.000 0.466 97 K N 3.894 124.415 120.400 0.201 0.000 2.185 97 K HA 0.348 4.668 4.320 -0.000 0.000 0.269 97 K C -2.606 174.041 176.600 0.078 0.000 0.987 97 K CA -1.910 54.441 56.287 0.106 0.000 0.865 97 K CB 1.564 34.106 32.500 0.071 0.000 1.090 97 K HN 0.192 nan 8.250 nan 0.000 0.450 98 P HA -0.118 nan 4.420 nan 0.000 0.247 98 P C 0.396 177.706 177.300 0.017 0.000 1.141 98 P CA 1.180 64.297 63.100 0.028 0.000 0.858 98 P CB -0.054 31.661 31.700 0.025 0.000 0.804 99 G N 2.057 110.857 108.800 0.001 0.000 2.234 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.153 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.153 99 G C -0.109 174.784 174.900 -0.013 0.000 1.013 99 G CA -0.563 44.534 45.100 -0.005 0.000 0.712 99 G HN 0.471 nan 8.290 nan 0.000 0.491 100 E N 0.756 120.944 120.200 -0.021 0.000 2.283 100 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 100 E C 0.113 176.662 176.600 -0.085 0.000 1.031 100 E CA -0.824 55.557 56.400 -0.031 0.000 0.868 100 E CB 0.883 30.590 29.700 0.011 0.000 1.094 100 E HN 0.083 nan 8.360 nan 0.000 0.401 101 R N 1.488 121.945 120.500 -0.072 0.000 2.234 101 R HA 0.263 4.603 4.340 -0.000 0.000 0.324 101 R C -0.328 175.892 176.300 -0.133 0.000 1.054 101 R CA -0.351 55.697 56.100 -0.088 0.000 0.912 101 R CB 0.450 30.718 30.300 -0.053 0.000 1.030 101 R HN 0.383 nan 8.270 nan 0.000 0.455 102 V N -1.025 118.780 119.914 -0.181 0.000 2.962 102 V HA 0.547 4.667 4.120 -0.000 0.000 0.313 102 V C -0.557 175.441 176.094 -0.160 0.000 1.099 102 V CA -1.184 60.976 62.300 -0.233 0.000 0.971 102 V CB 2.682 34.232 31.823 -0.454 0.000 1.028 102 V HN 0.469 nan 8.190 nan 0.000 0.430 103 D N 1.556 121.879 120.400 -0.128 0.000 2.268 103 D HA 0.761 5.401 4.640 -0.000 0.000 0.249 103 D C -0.707 175.536 176.300 -0.094 0.000 1.008 103 D CA -0.197 53.749 54.000 -0.090 0.000 0.939 103 D CB 2.191 42.955 40.800 -0.060 0.000 1.170 103 D HN 0.612 nan 8.370 nan 0.000 0.468 104 V N 0.736 120.604 119.914 -0.077 0.000 2.668 104 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 104 V C -0.044 176.014 176.094 -0.060 0.000 1.071 104 V CA -0.737 61.518 62.300 -0.074 0.000 0.894 104 V CB 1.981 33.754 31.823 -0.082 0.000 1.008 104 V HN 0.495 nan 8.190 nan 0.000 0.425 105 T N 2.859 117.380 114.554 -0.056 0.000 2.929 105 T HA 0.878 5.228 4.350 -0.000 0.000 0.284 105 T C 0.314 174.979 174.700 -0.059 0.000 1.014 105 T CA -0.083 61.986 62.100 -0.052 0.000 1.051 105 T CB 1.863 70.705 68.868 -0.044 0.000 1.028 105 T HN 1.196 nan 8.240 nan 0.000 0.485 106 G N 0.228 108.994 108.800 -0.058 0.000 2.550 106 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 106 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 106 G C -1.279 173.586 174.900 -0.059 0.000 1.402 106 G CA -0.718 44.346 45.100 -0.061 0.000 0.784 106 G HN 0.555 nan 8.290 nan 0.000 0.482 107 T N 1.716 116.235 114.554 -0.058 0.000 2.929 107 T HA 0.500 4.850 4.350 -0.000 0.000 0.331 107 T C 0.791 175.451 174.700 -0.065 0.000 1.120 107 T CA -0.108 61.958 62.100 -0.057 0.000 0.973 107 T CB 0.319 69.161 68.868 -0.044 0.000 1.036 107 T HN 0.991 nan 8.240 nan 0.000 0.502 108 S N 3.524 119.173 115.700 -0.085 0.000 2.558 108 S HA 0.125 4.595 4.470 -0.000 0.000 0.287 108 S C 0.308 174.845 174.600 -0.105 0.000 1.321 108 S CA -0.654 57.483 58.200 -0.105 0.000 1.048 108 S CB 0.290 63.399 63.200 -0.151 0.000 0.844 108 S HN 0.556 nan 8.310 nan 0.000 0.512 109 K N 1.397 121.740 120.400 -0.095 0.000 2.527 109 K HA 0.168 4.487 4.320 -0.000 0.000 0.278 109 K C 0.741 177.275 176.600 -0.110 0.000 0.981 109 K CA 0.610 56.849 56.287 -0.080 0.000 1.009 109 K CB -0.004 32.460 32.500 -0.060 0.000 0.895 109 K HN 0.796 nan 8.250 nan 0.000 0.493 110 G N 2.032 110.783 108.800 -0.080 0.000 2.320 110 G HA2 0.151 4.111 3.960 -0.000 0.000 0.300 110 G HA3 0.151 4.111 3.960 -0.000 0.000 0.300 110 G C 0.147 174.986 174.900 -0.102 0.000 1.126 110 G CA -0.641 44.396 45.100 -0.104 0.000 0.896 110 G HN 0.598 nan 8.290 nan 0.000 0.436 111 R N 2.238 122.665 120.500 -0.122 0.000 2.388 111 R HA 0.302 4.642 4.340 -0.000 0.000 0.247 111 R C 1.595 177.842 176.300 -0.087 0.000 0.931 111 R CA 0.290 56.364 56.100 -0.042 0.000 1.082 111 R CB 0.336 30.694 30.300 0.097 0.000 1.135 111 R HN 0.877 nan 8.270 nan 0.000 0.525 112 G N 1.994 110.661 108.800 -0.223 0.000 2.552 112 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.265 112 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.265 112 G C -0.398 174.379 174.900 -0.205 0.000 1.234 112 G CA -0.109 44.861 45.100 -0.216 0.000 0.944 112 G HN 0.358 nan 8.290 nan 0.000 0.568 113 F N 3.129 123.006 119.950 -0.122 0.000 2.652 113 F HA 0.572 5.099 4.527 0.000 0.000 0.352 113 F C 1.019 176.763 175.800 -0.093 0.000 1.259 113 F CA 0.347 58.306 58.000 -0.069 0.000 1.249 113 F CB -0.474 38.514 39.000 -0.021 0.000 1.628 113 F HN 0.791 nan 8.300 nan 0.000 0.654 114 A N 3.535 126.291 122.820 -0.106 0.000 2.310 114 A HA 0.651 4.971 4.320 -0.000 0.000 0.299 114 A C 0.533 177.992 177.584 -0.209 0.000 1.147 114 A CA -0.037 51.925 52.037 -0.125 0.000 0.818 114 A CB 0.340 19.210 19.000 -0.216 0.000 1.096 114 A HN 0.741 nan 8.150 nan 0.000 0.495 115 G N -0.327 108.396 108.800 -0.128 0.000 2.580 115 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 115 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 115 G C 0.211 174.967 174.900 -0.239 0.000 1.212 115 G CA -0.055 44.962 45.100 -0.138 0.000 0.939 115 G HN 1.416 nan 8.290 nan 0.000 0.513 116 V N 1.694 121.481 119.914 -0.213 0.000 2.872 116 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 116 V C 0.819 176.808 176.094 -0.176 0.000 1.072 116 V CA 1.112 63.251 62.300 -0.267 0.000 1.148 116 V CB 0.562 32.140 31.823 -0.410 0.000 0.954 116 V HN 1.221 nan 8.190 nan 0.000 0.490 117 M N 4.741 124.276 119.600 -0.110 0.000 2.699 117 M HA -0.132 4.348 4.480 -0.000 0.000 0.215 117 M C 0.091 176.334 176.300 -0.095 0.000 0.591 117 M CA 1.414 56.719 55.300 0.008 0.000 0.670 117 M CB -1.274 31.352 32.600 0.043 0.000 2.328 117 M HN 1.039 nan 8.290 nan 0.000 0.779 118 K N -0.813 119.470 120.400 -0.195 0.000 2.258 118 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 118 K C 0.767 176.967 176.600 -0.667 0.000 2.681 118 K CA 0.197 56.286 56.287 -0.330 0.000 1.327 118 K CB -0.544 31.745 32.500 -0.351 0.000 2.938 118 K HN 0.432 nan 8.250 nan 0.000 0.355 119 R N 0.091 120.038 120.500 -0.922 0.000 2.280 119 R HA -0.000 4.340 4.340 -0.000 0.000 0.207 119 R C 0.594 176.156 176.300 -1.230 0.000 1.043 119 R CA 1.457 56.685 56.100 -1.453 0.000 1.006 119 R CB 0.061 29.653 30.300 -1.181 0.000 0.885 119 R HN 0.435 nan 8.270 nan 0.000 0.467 120 W N -1.814 119.308 121.300 -0.297 0.000 1.686 120 W HA 0.205 4.865 4.660 -0.000 0.000 0.209 120 W C 0.046 176.620 176.519 0.091 0.000 0.828 120 W CA -0.578 56.702 57.345 -0.108 0.000 0.960 120 W CB 0.447 29.722 29.460 -0.308 0.000 0.883 120 W HN 0.046 nan 8.180 nan 0.000 0.533 121 N N 0.141 118.971 118.700 0.218 0.000 2.741 121 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 121 N C -0.386 175.327 175.510 0.339 0.000 1.115 121 N CA 0.697 53.875 53.050 0.213 0.000 0.724 121 N CB -1.585 37.005 38.487 0.172 0.000 1.090 121 N HN -0.085 nan 8.380 nan 0.000 0.558 122 F N 0.194 120.201 119.950 0.094 0.000 2.586 122 F HA 0.215 4.742 4.527 -0.000 0.000 0.335 122 F C 1.989 177.817 175.800 0.046 0.000 1.210 122 F CA 0.113 58.153 58.000 0.067 0.000 1.359 122 F CB -0.003 39.038 39.000 0.069 0.000 1.142 122 F HN 0.136 nan 8.300 nan 0.000 0.606 123 A N 1.653 124.559 122.820 0.145 0.000 1.968 123 A HA 0.336 4.656 4.320 -0.000 0.000 0.217 123 A C 1.663 179.313 177.584 0.110 0.000 1.169 123 A CA 1.270 53.359 52.037 0.087 0.000 0.638 123 A CB -1.200 17.813 19.000 0.022 0.000 0.812 123 A HN 1.400 nan 8.150 nan 0.000 0.446 124 G N -1.875 107.016 108.800 0.150 0.000 2.514 124 G HA2 0.250 4.210 3.960 -0.000 0.000 0.265 124 G HA3 0.250 4.210 3.960 -0.000 0.000 0.265 124 G C 0.492 175.453 174.900 0.101 0.000 1.150 124 G CA -0.066 45.122 45.100 0.147 0.000 0.959 124 G HN 1.766 nan 8.290 nan 0.000 0.556 125 G N -0.609 108.245 108.800 0.090 0.000 2.733 125 G HA2 0.787 4.747 3.960 -0.000 0.000 0.288 125 G HA3 0.787 4.747 3.960 -0.000 0.000 0.288 125 G C -3.134 171.804 174.900 0.063 0.000 1.373 125 G CA -0.363 44.765 45.100 0.047 0.000 0.895 125 G HN 0.669 nan 8.290 nan 0.000 0.479 126 P HA 0.254 nan 4.420 nan 0.000 0.271 126 P C -0.345 177.039 177.300 0.141 0.000 1.218 126 P CA -0.312 62.834 63.100 0.077 0.000 0.780 126 P CB 1.104 32.847 31.700 0.072 0.000 0.901 127 D N -0.580 119.920 120.400 0.167 0.000 2.339 127 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 127 D C 0.809 177.249 176.300 0.233 0.000 1.050 127 D CA 0.649 54.809 54.000 0.267 0.000 0.856 127 D CB 0.301 41.165 40.800 0.106 0.000 0.922 127 D HN 0.434 nan 8.370 nan 0.000 0.518 128 S N -2.188 113.571 115.700 0.098 0.000 2.880 128 S HA 0.367 4.837 4.470 -0.000 0.000 0.308 128 S C 0.434 175.052 174.600 0.030 0.000 1.195 128 S CA -0.433 57.773 58.200 0.010 0.000 0.866 128 S CB 2.351 65.433 63.200 -0.196 0.000 1.254 128 S HN 0.188 nan 8.310 nan 0.000 0.571 129 H N -0.234 118.871 119.070 0.059 0.000 1.544 129 H HA -0.251 4.305 4.556 -0.000 0.000 0.090 129 H C 1.204 176.547 175.328 0.026 0.000 0.587 129 H CA 1.498 57.566 56.048 0.034 0.000 1.892 129 H CB -1.763 28.015 29.762 0.026 0.000 2.244 129 H HN 1.035 nan 8.280 nan 0.000 0.960 130 G N 0.997 109.902 108.800 0.175 0.000 2.443 130 G HA2 0.334 4.294 3.960 -0.000 0.000 0.286 130 G HA3 0.334 4.294 3.960 -0.000 0.000 0.286 130 G C 0.606 175.532 174.900 0.044 0.000 1.393 130 G CA 0.306 45.449 45.100 0.071 0.000 1.080 130 G HN 0.783 nan 8.290 nan 0.000 0.566 131 A N -2.225 120.592 122.820 -0.006 0.000 2.245 131 A HA 0.308 4.628 4.320 -0.000 0.000 0.279 131 A C 1.000 178.577 177.584 -0.013 0.000 1.290 131 A CA 0.947 52.978 52.037 -0.010 0.000 0.819 131 A CB -0.024 18.943 19.000 -0.056 0.000 1.173 131 A HN 0.930 nan 8.150 nan 0.000 0.508 132 H N -1.922 117.060 119.070 -0.146 0.000 3.367 132 H HA 0.283 4.839 4.556 0.000 0.000 0.257 132 H C 0.182 175.412 175.328 -0.162 0.000 1.201 132 H CA 0.026 55.982 56.048 -0.153 0.000 1.102 132 H CB 0.271 30.097 29.762 0.107 0.000 1.656 132 H HN 0.653 nan 8.280 nan 0.000 0.662 133 K N 1.582 121.864 120.400 -0.198 0.000 2.455 133 K HA 0.137 4.457 4.320 -0.000 0.000 0.206 133 K C 0.733 177.133 176.600 -0.334 0.000 1.027 133 K CA 0.021 56.202 56.287 -0.177 0.000 1.113 133 K CB 0.618 33.065 32.500 -0.088 0.000 0.850 133 K HN 0.219 nan 8.250 nan 0.000 0.503 134 I N -1.807 118.518 120.570 -0.409 0.000 3.376 134 I HA 0.111 4.281 4.170 -0.000 0.000 0.326 134 I C 0.536 176.566 176.117 -0.146 0.000 1.538 134 I CA -0.139 60.939 61.300 -0.370 0.000 0.989 134 I CB -0.794 37.023 38.000 -0.305 0.000 1.413 134 I HN 0.097 nan 8.210 nan 0.000 0.547 135 H N 2.809 121.846 119.070 -0.054 0.000 2.390 135 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 135 H C 0.426 175.790 175.328 0.061 0.000 1.106 135 H CA 1.521 57.554 56.048 -0.025 0.000 1.297 135 H CB 0.205 29.909 29.762 -0.097 0.000 1.375 135 H HN 0.511 nan 8.280 nan 0.000 0.509 136 R N 0.586 121.244 120.500 0.262 0.000 2.834 136 R HA 0.230 4.570 4.340 -0.000 0.000 0.362 136 R C -0.455 175.954 176.300 0.181 0.000 1.147 136 R CA -0.119 56.096 56.100 0.191 0.000 1.125 136 R CB 0.767 31.137 30.300 0.117 0.000 1.361 136 R HN 0.317 nan 8.270 nan 0.000 0.598 137 H N 0.664 119.771 119.070 0.062 0.000 2.567 137 H HA 0.192 4.748 4.556 -0.000 0.000 0.345 137 H C -1.434 173.967 175.328 0.121 0.000 1.169 137 H CA -2.070 54.019 56.048 0.068 0.000 1.227 137 H CB 2.270 32.056 29.762 0.040 0.000 1.607 137 H HN -0.020 nan 8.280 nan 0.000 0.534 138 P HA -0.042 nan 4.420 nan 0.000 0.234 138 P C 0.934 178.387 177.300 0.255 0.000 1.167 138 P CA 1.287 64.569 63.100 0.304 0.000 0.763 138 P CB 0.744 32.558 31.700 0.191 0.000 0.835 139 G N 0.377 109.290 108.800 0.188 0.000 2.536 139 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.277 139 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.277 139 G C -0.014 174.937 174.900 0.085 0.000 1.155 139 G CA 0.217 45.382 45.100 0.109 0.000 0.960 139 G HN 0.623 nan 8.290 nan 0.000 0.544 140 S N 0.081 115.812 115.700 0.051 0.000 2.672 140 S HA 0.687 5.157 4.470 -0.000 0.000 0.276 140 S C 1.128 175.746 174.600 0.030 0.000 1.207 140 S CA 0.294 58.510 58.200 0.028 0.000 1.002 140 S CB 1.107 64.308 63.200 0.001 0.000 0.998 140 S HN 1.719 nan 8.310 nan 0.000 0.542 141 I N -0.367 120.203 120.570 -0.001 0.000 4.219 141 I HA 0.616 4.786 4.170 -0.000 0.000 0.329 141 I C 0.306 176.360 176.117 -0.105 0.000 1.427 141 I CA -0.452 60.834 61.300 -0.024 0.000 1.151 141 I CB 0.083 38.079 38.000 -0.007 0.000 1.369 141 I HN 0.686 nan 8.210 nan 0.000 0.521 142 G N 0.730 109.466 108.800 -0.107 0.000 2.588 142 G HA2 0.372 4.332 3.960 -0.000 0.000 0.281 142 G HA3 0.372 4.332 3.960 -0.000 0.000 0.281 142 G C -1.389 173.443 174.900 -0.114 0.000 1.223 142 G CA -0.325 44.671 45.100 -0.173 0.000 0.871 142 G HN 0.232 nan 8.290 nan 0.000 0.492 143 N N -1.594 117.042 118.700 -0.106 0.000 2.014 143 N HA 0.523 5.263 4.740 -0.000 0.000 0.135 143 N C 0.625 176.110 175.510 -0.042 0.000 1.468 143 N CA -0.735 52.281 53.050 -0.056 0.000 1.088 143 N CB 0.731 39.194 38.487 -0.041 0.000 1.197 143 N HN 0.212 nan 8.380 nan 0.000 0.312 144 R N 0.474 120.954 120.500 -0.032 0.000 2.956 144 R HA 0.350 4.690 4.340 -0.000 0.000 0.106 144 R C 0.987 177.274 176.300 -0.021 0.000 0.710 144 R CA -0.373 55.713 56.100 -0.023 0.000 0.468 144 R CB -0.621 29.670 30.300 -0.015 0.000 0.593 144 R HN 0.032 nan 8.270 nan 0.000 0.339 145 K N 1.165 121.557 120.400 -0.013 0.000 2.001 145 K HA -0.066 4.254 4.320 -0.000 0.000 0.214 145 K C 0.450 177.045 176.600 -0.008 0.000 1.050 145 K CA 1.937 58.218 56.287 -0.010 0.000 0.934 145 K CB -0.752 31.744 32.500 -0.005 0.000 0.718 145 K HN 0.706 nan 8.250 nan 0.000 0.443 146 T N 0.072 114.624 114.554 -0.004 0.000 2.767 146 T HA 0.276 4.626 4.350 -0.000 0.000 0.288 146 T C -1.436 173.266 174.700 0.003 0.000 0.963 146 T CA -1.668 60.434 62.100 0.004 0.000 1.019 146 T CB 1.859 70.733 68.868 0.010 0.000 0.923 146 T HN -0.011 nan 8.240 nan 0.000 0.468 147 P HA 0.080 nan 4.420 nan 0.000 0.216 147 P C 1.215 178.510 177.300 -0.008 0.000 1.153 147 P CA 1.617 64.723 63.100 0.010 0.000 0.848 147 P CB -0.385 31.328 31.700 0.021 0.000 0.787 148 G N 0.686 109.469 108.800 -0.029 0.000 2.134 148 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 148 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 148 G C 0.225 175.103 174.900 -0.035 0.000 0.993 148 G CA 0.213 45.297 45.100 -0.027 0.000 0.669 148 G HN 0.767 nan 8.290 nan 0.000 0.519 149 R N -2.222 118.242 120.500 -0.060 0.000 3.014 149 R HA 0.762 5.102 4.340 -0.000 0.000 0.262 149 R C -1.597 174.622 176.300 -0.135 0.000 1.066 149 R CA -0.613 55.449 56.100 -0.065 0.000 0.939 149 R CB 0.916 31.199 30.300 -0.028 0.000 1.372 149 R HN 0.417 nan 8.270 nan 0.000 0.431 150 V N 1.584 121.430 119.914 -0.114 0.000 2.495 150 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 150 V C -0.864 175.178 176.094 -0.087 0.000 1.031 150 V CA -0.927 61.264 62.300 -0.183 0.000 0.871 150 V CB 1.251 33.011 31.823 -0.106 0.000 0.988 150 V HN 0.491 nan 8.190 nan 0.000 0.432 151 Y N 2.815 123.110 120.300 -0.008 0.000 2.904 151 Y HA -0.064 4.487 4.550 -0.000 0.000 0.336 151 Y C 1.495 177.388 175.900 -0.012 0.000 1.263 151 Y CA 0.061 58.153 58.100 -0.013 0.000 1.547 151 Y CB 0.058 38.504 38.460 -0.024 0.000 1.272 151 Y HN 0.634 nan 8.280 nan 0.000 0.596 152 K N 2.290 122.793 120.400 0.172 0.000 2.152 152 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 152 K C 1.864 178.508 176.600 0.073 0.000 1.048 152 K CA 1.554 57.895 56.287 0.090 0.000 0.933 152 K CB -0.469 32.068 32.500 0.062 0.000 0.721 152 K HN 0.914 nan 8.250 nan 0.000 0.447 153 G N -0.232 108.613 108.800 0.074 0.000 3.141 153 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 153 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 153 G C -0.064 174.842 174.900 0.010 0.000 1.170 153 G CA -0.400 44.721 45.100 0.035 0.000 0.769 153 G HN 0.185 nan 8.290 nan 0.000 0.546 154 K N 1.595 122.026 120.400 0.051 0.000 2.578 154 K HA -0.066 4.254 4.320 -0.000 0.000 0.279 154 K C 0.252 176.804 176.600 -0.081 0.000 0.983 154 K CA 0.677 56.971 56.287 0.012 0.000 1.078 154 K CB 0.234 32.751 32.500 0.028 0.000 0.852 154 K HN 0.125 nan 8.250 nan 0.000 0.490 155 K N 5.218 125.485 120.400 -0.221 0.000 2.227 155 K HA 0.313 4.633 4.320 -0.000 0.000 0.280 155 K C -0.137 176.326 176.600 -0.229 0.000 1.041 155 K CA -0.205 55.764 56.287 -0.530 0.000 0.905 155 K CB 1.057 32.677 32.500 -1.466 0.000 1.068 155 K HN 0.520 nan 8.250 nan 0.000 0.470 156 M N 0.918 120.564 119.600 0.077 0.000 2.846 156 M HA 0.468 4.948 4.480 -0.000 0.000 0.282 156 M C -0.268 176.068 176.300 0.061 0.000 1.266 156 M CA -1.123 54.195 55.300 0.029 0.000 0.766 156 M CB 1.548 34.163 32.600 0.024 0.000 1.739 156 M HN 0.627 nan 8.290 nan 0.000 0.442 157 A N 0.126 122.910 122.820 -0.060 0.000 2.292 157 A HA 0.835 5.155 4.320 -0.000 0.000 0.265 157 A C 0.401 177.780 177.584 -0.341 0.000 1.133 157 A CA 0.587 52.520 52.037 -0.174 0.000 0.807 157 A CB -0.106 18.853 19.000 -0.069 0.000 1.102 157 A HN 1.131 nan 8.150 nan 0.000 0.502 158 G N -1.905 106.452 108.800 -0.737 0.000 2.350 158 G HA2 0.297 4.257 3.960 -0.000 0.000 0.282 158 G HA3 0.297 4.257 3.960 -0.000 0.000 0.282 158 G C -0.793 173.684 174.900 -0.704 0.000 1.314 158 G CA -0.282 44.249 45.100 -0.948 0.000 0.915 158 G HN 1.188 nan 8.290 nan 0.000 0.499 159 H N -0.303 118.494 119.070 -0.455 0.000 2.848 159 H HA 0.496 5.052 4.556 0.000 0.000 0.341 159 H C -1.303 173.965 175.328 -0.100 0.000 1.060 159 H CA 0.881 56.808 56.048 -0.202 0.000 1.444 159 H CB 0.895 30.597 29.762 -0.100 0.000 1.446 159 H HN 0.715 nan 8.280 nan 0.000 0.583 160 Y N 4.358 124.362 120.300 -0.493 0.000 2.358 160 Y HA 0.417 4.967 4.550 0.000 0.000 0.324 160 Y C -0.396 175.306 175.900 -0.330 0.000 1.123 160 Y CA 0.431 58.334 58.100 -0.329 0.000 1.067 160 Y CB 0.748 38.982 38.460 -0.376 0.000 1.230 160 Y HN 0.919 nan 8.280 nan 0.000 0.429 161 G N 2.744 111.237 108.800 -0.510 0.000 2.249 161 G HA2 0.331 4.291 3.960 -0.000 0.000 0.089 161 G HA3 0.331 4.291 3.960 -0.000 0.000 0.089 161 G C -0.431 174.353 174.900 -0.194 0.000 1.206 161 G CA -0.190 44.660 45.100 -0.417 0.000 1.190 161 G HN 1.479 nan 8.290 nan 0.000 0.454 162 A N 1.510 124.292 122.820 -0.063 0.000 2.320 162 A HA 0.382 4.702 4.320 -0.000 0.000 0.309 162 A C 0.671 178.248 177.584 -0.012 0.000 1.019 162 A CA 2.398 54.432 52.037 -0.006 0.000 1.241 162 A CB -1.543 17.496 19.000 0.065 0.000 0.775 162 A HN 1.563 nan 8.150 nan 0.000 0.411 163 E N 1.319 121.479 120.200 -0.067 0.000 2.437 163 E HA 0.460 4.810 4.350 -0.000 0.000 0.280 163 E C -0.509 176.049 176.600 -0.070 0.000 1.044 163 E CA -1.224 55.135 56.400 -0.068 0.000 0.826 163 E CB 0.781 30.426 29.700 -0.092 0.000 1.358 163 E HN 0.450 nan 8.360 nan 0.000 0.459 164 R N 1.595 122.061 120.500 -0.057 0.000 2.357 164 R HA 0.269 4.609 4.340 -0.000 0.000 0.330 164 R C -1.187 175.079 176.300 -0.057 0.000 1.102 164 R CA -0.121 55.948 56.100 -0.052 0.000 0.974 164 R CB 0.273 30.549 30.300 -0.041 0.000 1.002 164 R HN 0.333 nan 8.270 nan 0.000 0.463 165 V N 4.620 124.497 119.914 -0.063 0.000 2.378 165 V HA 0.246 4.366 4.120 -0.000 0.000 0.288 165 V C -0.308 175.754 176.094 -0.054 0.000 1.016 165 V CA -0.526 61.736 62.300 -0.064 0.000 0.840 165 V CB 1.980 33.754 31.823 -0.082 0.000 0.994 165 V HN 0.734 nan 8.190 nan 0.000 0.431 166 T N 4.749 119.275 114.554 -0.046 0.000 2.842 166 T HA 0.409 4.759 4.350 -0.000 0.000 0.308 166 T C -0.164 174.512 174.700 -0.041 0.000 1.041 166 T CA -0.185 61.889 62.100 -0.043 0.000 0.964 166 T CB 1.474 70.320 68.868 -0.037 0.000 0.972 166 T HN 0.465 nan 8.240 nan 0.000 0.460 167 V N 4.859 124.746 119.914 -0.046 0.000 3.214 167 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 167 V C -0.321 175.745 176.094 -0.046 0.000 1.078 167 V CA -0.315 61.959 62.300 -0.043 0.000 1.077 167 V CB 1.245 33.041 31.823 -0.046 0.000 1.121 167 V HN 0.889 nan 8.190 nan 0.000 0.468 168 M N 1.577 121.151 119.600 -0.043 0.000 2.907 168 M HA 0.427 4.907 4.480 -0.000 0.000 0.282 168 M C 0.529 176.798 176.300 -0.052 0.000 1.259 168 M CA -0.709 54.562 55.300 -0.048 0.000 0.753 168 M CB 1.303 33.881 32.600 -0.037 0.000 1.744 168 M HN 0.676 nan 8.290 nan 0.000 0.434 169 N N 0.416 119.084 118.700 -0.054 0.000 2.639 169 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 169 N C -1.239 174.233 175.510 -0.064 0.000 1.113 169 N CA 0.301 53.318 53.050 -0.055 0.000 0.740 169 N CB -1.059 37.405 38.487 -0.038 0.000 1.032 169 N HN 0.273 nan 8.380 nan 0.000 0.547 170 L N 0.603 121.779 121.223 -0.079 0.000 2.456 170 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 170 L C 1.094 177.905 176.870 -0.097 0.000 1.189 170 L CA 0.617 55.407 54.840 -0.082 0.000 0.846 170 L CB 0.496 42.501 42.059 -0.091 0.000 1.111 170 L HN 0.161 nan 8.230 nan 0.000 0.475 171 E N 1.807 121.960 120.200 -0.078 0.000 2.229 171 E HA 0.261 4.611 4.350 -0.000 0.000 0.283 171 E C -1.123 175.423 176.600 -0.089 0.000 1.030 171 E CA -0.670 55.685 56.400 -0.075 0.000 0.836 171 E CB 1.058 30.729 29.700 -0.048 0.000 1.068 171 E HN 0.352 nan 8.360 nan 0.000 0.401 172 V N 5.185 125.036 119.914 -0.105 0.000 2.555 172 V HA 0.130 4.250 4.120 -0.000 0.000 0.286 172 V C 0.494 176.556 176.094 -0.052 0.000 1.044 172 V CA -0.251 61.986 62.300 -0.105 0.000 1.026 172 V CB 1.052 32.800 31.823 -0.124 0.000 0.981 172 V HN 0.485 nan 8.190 nan 0.000 0.480 173 V N 2.059 121.949 119.914 -0.040 0.000 3.240 173 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 173 V C 0.092 176.182 176.094 -0.006 0.000 1.227 173 V CA -1.054 61.234 62.300 -0.020 0.000 1.047 173 V CB 1.455 33.264 31.823 -0.023 0.000 1.203 173 V HN 0.834 nan 8.190 nan 0.000 0.471 174 D N 1.634 122.035 120.400 0.001 0.000 3.139 174 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 174 D C -0.331 175.978 176.300 0.015 0.000 1.084 174 D CA 0.817 54.823 54.000 0.009 0.000 0.777 174 D CB 0.316 41.119 40.800 0.006 0.000 1.156 174 D HN 0.734 nan 8.370 nan 0.000 0.537 175 V N 2.411 122.342 119.914 0.029 0.000 2.513 175 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 175 V C 0.050 176.167 176.094 0.038 0.000 1.035 175 V CA -0.941 61.385 62.300 0.043 0.000 0.889 175 V CB 1.637 33.505 31.823 0.074 0.000 0.988 175 V HN 0.301 nan 8.190 nan 0.000 0.440 176 I N 8.557 129.149 120.570 0.037 0.000 2.316 176 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 176 I C -1.187 174.952 176.117 0.036 0.000 1.107 176 I CA -2.089 59.229 61.300 0.031 0.000 1.219 176 I CB 1.299 39.314 38.000 0.024 0.000 1.455 176 I HN 0.543 nan 8.210 nan 0.000 0.498 177 P HA -0.235 nan 4.420 nan 0.000 0.218 177 P C 1.382 178.698 177.300 0.027 0.000 1.148 177 P CA 1.171 64.291 63.100 0.034 0.000 0.822 177 P CB 0.507 32.224 31.700 0.029 0.000 0.784 178 E N 1.264 121.478 120.200 0.023 0.000 2.086 178 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 178 E C 1.608 178.219 176.600 0.018 0.000 1.012 178 E CA 1.939 58.350 56.400 0.018 0.000 0.812 178 E CB -0.706 29.004 29.700 0.016 0.000 0.743 178 E HN 0.140 nan 8.360 nan 0.000 0.453 179 E N -1.013 119.201 120.200 0.022 0.000 2.562 179 E HA 0.217 4.567 4.350 -0.000 0.000 0.214 179 E C -0.597 176.024 176.600 0.034 0.000 0.979 179 E CA 0.183 56.596 56.400 0.023 0.000 1.002 179 E CB 0.528 30.241 29.700 0.021 0.000 1.048 179 E HN 0.256 nan 8.360 nan 0.000 0.488 180 N N 0.184 118.909 118.700 0.042 0.000 2.815 180 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 180 N C -1.176 174.378 175.510 0.074 0.000 1.114 180 N CA 0.377 53.465 53.050 0.062 0.000 0.717 180 N CB -1.142 37.384 38.487 0.066 0.000 1.074 180 N HN 0.096 nan 8.380 nan 0.000 0.555 181 L N 0.511 121.769 121.223 0.058 0.000 2.360 181 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 181 L C 0.125 177.029 176.870 0.056 0.000 1.057 181 L CA -0.479 54.393 54.840 0.053 0.000 0.803 181 L CB 1.228 43.307 42.059 0.034 0.000 1.207 181 L HN 0.183 nan 8.230 nan 0.000 0.445 182 L N 2.807 124.057 121.223 0.044 0.000 2.441 182 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 182 L C -1.404 175.466 176.870 0.000 0.000 0.973 182 L CA -0.220 54.641 54.840 0.035 0.000 0.842 182 L CB 1.546 43.636 42.059 0.051 0.000 1.239 182 L HN 0.302 nan 8.230 nan 0.000 0.406 183 L N 5.412 126.629 121.223 -0.010 0.000 2.307 183 L HA 0.793 5.133 4.340 -0.000 0.000 0.282 183 L C -0.108 176.734 176.870 -0.046 0.000 1.051 183 L CA -0.100 54.724 54.840 -0.027 0.000 0.804 183 L CB 1.773 43.818 42.059 -0.024 0.000 1.197 183 L HN 0.415 nan 8.230 nan 0.000 0.431 184 V N 1.246 121.127 119.914 -0.054 0.000 3.105 184 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 184 V C -0.125 175.934 176.094 -0.057 0.000 1.282 184 V CA -1.204 61.055 62.300 -0.069 0.000 1.065 184 V CB 1.881 33.652 31.823 -0.087 0.000 1.136 184 V HN 0.399 nan 8.190 nan 0.000 0.469 185 K N 1.735 122.100 120.400 -0.059 0.000 2.502 185 K HA 0.293 4.613 4.320 -0.000 0.000 0.244 185 K C 1.295 177.869 176.600 -0.043 0.000 1.249 185 K CA 0.638 56.897 56.287 -0.047 0.000 1.193 185 K CB -0.362 32.111 32.500 -0.044 0.000 1.674 185 K HN 1.026 nan 8.250 nan 0.000 0.302 186 G N 2.491 111.266 108.800 -0.043 0.000 3.494 186 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.227 186 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.227 186 G C 0.666 175.544 174.900 -0.038 0.000 1.804 186 G CA 0.912 45.989 45.100 -0.039 0.000 1.928 186 G HN 0.641 nan 8.290 nan 0.000 0.795 187 A N 0.401 123.199 122.820 -0.037 0.000 3.051 187 A HA 0.530 4.850 4.320 -0.000 0.000 0.275 187 A C 0.259 177.817 177.584 -0.043 0.000 1.900 187 A CA 0.916 52.932 52.037 -0.036 0.000 1.496 187 A CB -0.192 18.789 19.000 -0.031 0.000 1.013 187 A HN 1.515 nan 8.150 nan 0.000 0.611 188 V N 4.466 124.353 119.914 -0.045 0.000 2.409 188 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 188 V C -2.018 174.046 176.094 -0.049 0.000 1.020 188 V CA -2.159 60.110 62.300 -0.051 0.000 0.848 188 V CB 1.901 33.691 31.823 -0.055 0.000 0.990 188 V HN 0.690 nan 8.190 nan 0.000 0.430 189 P HA 0.186 nan 4.420 nan 0.000 0.275 189 P C 0.469 177.736 177.300 -0.054 0.000 1.262 189 P CA 1.398 64.465 63.100 -0.056 0.000 0.834 189 P CB 0.138 31.801 31.700 -0.062 0.000 1.098 190 G N -0.938 107.827 108.800 -0.058 0.000 2.804 190 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.230 190 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.230 190 G C -2.865 172.010 174.900 -0.042 0.000 1.386 190 G CA -0.254 44.815 45.100 -0.052 0.000 0.875 190 G HN 0.740 nan 8.290 nan 0.000 0.557 191 P HA 0.323 nan 4.420 nan 0.000 0.287 191 P C -0.047 177.240 177.300 -0.021 0.000 1.292 191 P CA -0.919 62.166 63.100 -0.026 0.000 0.879 191 P CB 1.055 32.742 31.700 -0.022 0.000 1.214 192 N N -1.031 117.660 118.700 -0.015 0.000 2.297 192 N HA 0.208 4.948 4.740 -0.000 0.000 0.232 192 N C 1.210 176.718 175.510 -0.004 0.000 1.311 192 N CA 0.582 53.626 53.050 -0.010 0.000 0.897 192 N CB -0.321 38.162 38.487 -0.006 0.000 1.137 192 N HN 0.747 nan 8.380 nan 0.000 0.449 193 G N -0.985 107.818 108.800 0.006 0.000 2.216 193 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.269 193 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.269 193 G C 0.494 175.401 174.900 0.011 0.000 0.981 193 G CA 0.587 45.696 45.100 0.016 0.000 0.658 193 G HN 0.813 nan 8.290 nan 0.000 0.539 194 G N -1.131 107.665 108.800 -0.007 0.000 2.543 194 G HA2 0.674 4.634 3.960 -0.000 0.000 0.290 194 G HA3 0.674 4.634 3.960 -0.000 0.000 0.290 194 G C -0.415 174.462 174.900 -0.038 0.000 1.310 194 G CA -0.193 44.895 45.100 -0.019 0.000 1.025 194 G HN 1.099 nan 8.290 nan 0.000 0.502 195 L N 0.524 121.713 121.223 -0.057 0.000 2.313 195 L HA 0.716 5.056 4.340 -0.000 0.000 0.283 195 L C -0.007 176.795 176.870 -0.112 0.000 1.013 195 L CA -0.777 53.999 54.840 -0.108 0.000 0.816 195 L CB 1.680 43.676 42.059 -0.105 0.000 1.236 195 L HN 0.581 nan 8.230 nan 0.000 0.419 196 V N 3.402 123.229 119.914 -0.144 0.000 3.074 196 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 196 V C -0.510 175.504 176.094 -0.133 0.000 1.117 196 V CA -0.723 61.508 62.300 -0.115 0.000 1.014 196 V CB 1.895 33.662 31.823 -0.094 0.000 1.057 196 V HN 0.916 nan 8.190 nan 0.000 0.438 197 I N 0.907 121.423 120.570 -0.090 0.000 2.468 197 I HA 0.756 4.926 4.170 -0.000 0.000 0.284 197 I C -0.846 175.250 176.117 -0.034 0.000 1.038 197 I CA -0.767 60.493 61.300 -0.067 0.000 1.083 197 I CB 1.716 39.687 38.000 -0.050 0.000 1.223 197 I HN 0.463 nan 8.210 nan 0.000 0.443 198 V N 6.860 126.771 119.914 -0.005 0.000 2.732 198 V HA 0.568 4.688 4.120 -0.000 0.000 0.297 198 V C 0.544 176.693 176.094 0.091 0.000 1.060 198 V CA -0.162 62.139 62.300 0.001 0.000 1.038 198 V CB 1.163 32.984 31.823 -0.002 0.000 1.003 198 V HN 0.861 nan 8.190 nan 0.000 0.481 199 R N 1.500 122.014 120.500 0.023 0.000 2.870 199 R HA 0.452 4.792 4.340 -0.000 0.000 0.262 199 R C -1.169 175.138 176.300 0.013 0.000 1.112 199 R CA -0.997 55.157 56.100 0.090 0.000 0.976 199 R CB 1.407 31.716 30.300 0.015 0.000 1.261 199 R HN 0.776 nan 8.270 nan 0.000 0.453 200 E N 1.093 121.326 120.200 0.056 0.000 2.266 200 E HA 0.139 4.489 4.350 -0.000 0.000 0.277 200 E C -0.354 176.232 176.600 -0.024 0.000 1.018 200 E CA -0.334 56.079 56.400 0.022 0.000 0.840 200 E CB 1.448 31.183 29.700 0.059 0.000 1.082 200 E HN 0.434 nan 8.360 nan 0.000 0.395 201 T N 1.201 115.730 114.554 -0.042 0.000 2.652 201 T HA 0.106 4.456 4.350 -0.000 0.000 0.319 201 T C 0.199 174.887 174.700 -0.020 0.000 1.029 201 T CA -0.040 62.037 62.100 -0.037 0.000 0.990 201 T CB 0.232 69.074 68.868 -0.043 0.000 1.098 201 T HN 0.414 nan 8.240 nan 0.000 0.520 202 K N -0.015 120.374 120.400 -0.018 0.000 2.646 202 K HA 0.243 4.563 4.320 -0.000 0.000 0.206 202 K C 1.225 177.819 176.600 -0.010 0.000 1.069 202 K CA -0.198 56.083 56.287 -0.011 0.000 1.067 202 K CB 0.472 32.967 32.500 -0.009 0.000 0.807 202 K HN 0.566 nan 8.250 nan 0.000 0.482 203 K N -0.806 119.586 120.400 -0.013 0.000 2.283 203 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 203 K C 1.401 177.997 176.600 -0.006 0.000 1.048 203 K CA 1.529 57.810 56.287 -0.011 0.000 0.948 203 K CB 0.151 32.642 32.500 -0.015 0.000 0.742 203 K HN 0.039 nan 8.250 nan 0.000 0.458 204 A N -0.058 122.760 122.820 -0.005 0.000 1.964 204 A HA 0.736 5.056 4.320 -0.000 0.000 0.198 204 A C 0.647 178.232 177.584 0.002 0.000 1.599 204 A CA 0.401 52.437 52.037 -0.001 0.000 0.968 204 A CB 0.546 19.547 19.000 0.001 0.000 1.029 204 A HN 0.474 nan 8.150 nan 0.000 0.508 205 A N 0.000 122.821 122.820 0.002 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486