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 1sos_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N -1.194 113.390 114.554 0.049 0.000 3.042 2 T HA 0.319 4.668 4.350 -0.000 0.000 0.245 2 T C 0.661 175.423 174.700 0.103 0.000 1.029 2 T CA 0.773 62.917 62.100 0.073 0.000 1.120 2 T CB -0.020 68.889 68.868 0.069 0.000 0.917 2 T HN 0.572 nan 8.240 nan 0.000 0.467 3 K N 0.937 121.392 120.400 0.092 0.000 2.318 3 K HA 0.812 5.132 4.320 -0.000 0.000 0.249 3 K C -1.245 175.398 176.600 0.072 0.000 0.942 3 K CA -0.830 55.526 56.287 0.115 0.000 0.808 3 K CB 2.457 35.029 32.500 0.120 0.000 1.189 3 K HN 0.318 nan 8.250 nan 0.000 0.428 4 A N 1.137 124.009 122.820 0.087 0.000 2.566 4 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 4 A C -1.677 175.979 177.584 0.121 0.000 1.112 4 A CA -0.685 51.373 52.037 0.035 0.000 0.707 4 A CB 1.969 20.903 19.000 -0.109 0.000 1.302 4 A HN 0.411 nan 8.150 nan 0.000 0.409 5 V N -0.709 119.258 119.914 0.088 0.000 3.078 5 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 5 V C -0.944 175.216 176.094 0.110 0.000 1.138 5 V CA 0.128 62.489 62.300 0.101 0.000 1.007 5 V CB 2.131 33.963 31.823 0.014 0.000 1.045 5 V HN 2.197 nan 8.190 nan 0.000 0.432 6 A N 4.031 126.927 122.820 0.126 0.000 2.402 6 A HA 0.749 5.068 4.320 -0.000 0.000 0.291 6 A C -1.217 176.389 177.584 0.038 0.000 1.051 6 A CA -0.403 51.685 52.037 0.085 0.000 0.716 6 A CB 1.627 20.720 19.000 0.154 0.000 1.223 6 A HN 0.967 nan 8.150 nan 0.000 0.425 7 V N 3.176 123.096 119.914 0.010 0.000 2.530 7 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 7 V C -0.380 175.712 176.094 -0.002 0.000 1.048 7 V CA -0.119 62.180 62.300 -0.001 0.000 0.997 7 V CB 1.133 32.952 31.823 -0.006 0.000 0.987 7 V HN 0.730 nan 8.190 nan 0.000 0.477 8 L N 6.430 127.651 121.223 -0.003 0.000 2.296 8 L HA 0.621 4.961 4.340 -0.000 0.000 0.286 8 L C -0.111 176.750 176.870 -0.015 0.000 1.023 8 L CA 0.383 55.219 54.840 -0.006 0.000 0.812 8 L CB 1.230 43.295 42.059 0.009 0.000 1.223 8 L HN 0.593 nan 8.230 nan 0.000 0.421 9 K N 1.645 122.032 120.400 -0.023 0.000 2.562 9 K HA 0.762 5.082 4.320 -0.000 0.000 0.267 9 K C -1.011 175.571 176.600 -0.030 0.000 0.938 9 K CA -0.554 55.719 56.287 -0.023 0.000 0.840 9 K CB 2.286 34.775 32.500 -0.019 0.000 1.390 9 K HN 0.695 nan 8.250 nan 0.000 0.428 10 G N 0.577 109.360 108.800 -0.028 0.000 3.022 10 G HA2 0.202 4.162 3.960 -0.000 0.000 0.284 10 G HA3 0.202 4.162 3.960 -0.000 0.000 0.284 10 G C -1.412 173.475 174.900 -0.021 0.000 1.375 10 G CA -0.412 44.670 45.100 -0.029 0.000 0.902 10 G HN 0.551 nan 8.290 nan 0.000 0.538 11 D N 0.586 120.975 120.400 -0.018 0.000 2.383 11 D HA 0.467 5.106 4.640 -0.000 0.000 0.245 11 D C 0.991 177.285 176.300 -0.011 0.000 1.263 11 D CA 1.724 55.717 54.000 -0.012 0.000 0.936 11 D CB -0.070 40.724 40.800 -0.009 0.000 1.053 11 D HN 1.058 nan 8.370 nan 0.000 0.507 12 G N 4.948 113.742 108.800 -0.011 0.000 2.418 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 12 G C -1.743 173.148 174.900 -0.014 0.000 1.202 12 G CA -0.160 44.934 45.100 -0.010 0.000 1.061 12 G HN 0.382 nan 8.290 nan 0.000 0.563 13 P HA 0.152 nan 4.420 nan 0.000 0.216 13 P C 1.046 178.330 177.300 -0.026 0.000 1.153 13 P CA 1.191 64.280 63.100 -0.018 0.000 0.848 13 P CB -0.121 31.569 31.700 -0.016 0.000 0.787 14 V N 2.079 121.972 119.914 -0.034 0.000 2.458 14 V HA 0.055 4.175 4.120 -0.000 0.000 0.287 14 V C 0.395 176.469 176.094 -0.035 0.000 1.009 14 V CA 0.534 62.807 62.300 -0.045 0.000 1.091 14 V CB -1.035 30.753 31.823 -0.059 0.000 0.960 14 V HN 0.293 nan 8.190 nan 0.000 0.476 15 Q N 3.906 123.686 119.800 -0.033 0.000 2.435 15 Q HA 0.877 5.217 4.340 -0.000 0.000 0.282 15 Q C -0.550 175.436 176.000 -0.023 0.000 1.020 15 Q CA -0.715 55.074 55.803 -0.024 0.000 0.820 15 Q CB 2.644 31.370 28.738 -0.020 0.000 1.436 15 Q HN 0.838 nan 8.270 nan 0.000 0.395 16 G N 0.607 109.397 108.800 -0.017 0.000 2.368 16 G HA2 0.493 4.453 3.960 -0.000 0.000 0.293 16 G HA3 0.493 4.453 3.960 -0.000 0.000 0.293 16 G C -1.847 173.042 174.900 -0.018 0.000 1.467 16 G CA -0.914 44.175 45.100 -0.018 0.000 0.804 16 G HN 0.580 nan 8.290 nan 0.000 0.535 17 I N 1.222 121.773 120.570 -0.032 0.000 2.389 17 I HA 0.402 4.571 4.170 -0.000 0.000 0.288 17 I C -0.501 175.556 176.117 -0.099 0.000 0.999 17 I CA -0.866 60.406 61.300 -0.048 0.000 1.129 17 I CB 1.682 39.656 38.000 -0.044 0.000 1.288 17 I HN 0.182 nan 8.210 nan 0.000 0.444 18 I N 5.407 125.910 120.570 -0.112 0.000 2.437 18 I HA 0.371 4.540 4.170 -0.000 0.000 0.298 18 I C -0.185 175.688 176.117 -0.406 0.000 0.984 18 I CA -0.645 60.499 61.300 -0.259 0.000 1.214 18 I CB 1.473 39.371 38.000 -0.170 0.000 1.365 18 I HN 0.551 nan 8.210 nan 0.000 0.469 19 N N 4.386 122.615 118.700 -0.786 0.000 2.404 19 N HA 0.706 5.446 4.740 -0.000 0.000 0.297 19 N C -1.407 173.478 175.510 -1.043 0.000 1.163 19 N CA -0.318 52.180 53.050 -0.919 0.000 0.864 19 N CB 1.747 39.325 38.487 -1.514 0.000 1.247 19 N HN 0.226 nan 8.380 nan 0.000 0.510 20 F N -0.138 119.528 119.950 -0.473 0.000 2.569 20 F HA 0.436 4.963 4.527 -0.000 0.000 0.312 20 F C -0.209 175.603 175.800 0.020 0.000 1.109 20 F CA -0.709 57.196 58.000 -0.159 0.000 0.919 20 F CB 2.142 41.101 39.000 -0.068 0.000 1.211 20 F HN 0.333 nan 8.300 nan 0.000 0.446 21 E N 2.209 122.639 120.200 0.382 0.000 2.274 21 E HA 0.251 4.601 4.350 -0.000 0.000 0.269 21 E C -1.662 175.085 176.600 0.244 0.000 0.891 21 E CA -0.625 55.977 56.400 0.337 0.000 0.784 21 E CB 1.731 31.714 29.700 0.472 0.000 1.225 21 E HN 0.715 nan 8.360 nan 0.000 0.412 22 Q N 5.340 125.244 119.800 0.172 0.000 2.571 22 Q HA 0.206 4.546 4.340 -0.000 0.000 0.243 22 Q C 0.374 176.431 176.000 0.095 0.000 1.055 22 Q CA -0.521 55.358 55.803 0.128 0.000 0.815 22 Q CB 0.654 29.457 28.738 0.108 0.000 1.151 22 Q HN 0.479 nan 8.270 nan 0.000 0.519 23 K N 1.516 121.969 120.400 0.089 0.000 2.189 23 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 23 K C -0.136 176.493 176.600 0.049 0.000 1.046 23 K CA 1.610 57.936 56.287 0.064 0.000 0.928 23 K CB 0.096 32.628 32.500 0.053 0.000 0.720 23 K HN 0.736 nan 8.250 nan 0.000 0.458 24 E N -1.588 118.640 120.200 0.047 0.000 2.354 24 E HA 0.159 4.509 4.350 -0.000 0.000 0.283 24 E C 0.316 176.937 176.600 0.036 0.000 0.938 24 E CA -0.049 56.372 56.400 0.036 0.000 0.777 24 E CB 1.350 31.067 29.700 0.028 0.000 1.222 24 E HN -0.077 nan 8.360 nan 0.000 0.423 25 S N 3.177 118.895 115.700 0.030 0.000 2.432 25 S HA -0.403 4.066 4.470 -0.000 0.000 0.243 25 S C 1.180 175.794 174.600 0.023 0.000 1.069 25 S CA 2.408 60.624 58.200 0.026 0.000 1.047 25 S CB -0.941 62.270 63.200 0.017 0.000 0.854 25 S HN 0.776 nan 8.310 nan 0.000 0.474 26 N N 1.094 119.806 118.700 0.020 0.000 2.254 26 N HA 0.359 5.099 4.740 -0.000 0.000 0.190 26 N C 0.617 176.141 175.510 0.023 0.000 1.107 26 N CA 0.297 53.355 53.050 0.013 0.000 0.869 26 N CB -0.013 38.478 38.487 0.007 0.000 0.983 26 N HN 0.492 nan 8.380 nan 0.000 0.487 27 G N 0.370 109.191 108.800 0.035 0.000 2.552 27 G HA2 0.490 4.450 3.960 -0.000 0.000 0.318 27 G HA3 0.490 4.450 3.960 -0.000 0.000 0.318 27 G C -2.609 172.327 174.900 0.060 0.000 1.240 27 G CA -1.780 43.345 45.100 0.042 0.000 1.002 27 G HN 0.005 nan 8.290 nan 0.000 0.493 28 P HA 0.096 nan 4.420 nan 0.000 0.264 28 P C -0.329 177.039 177.300 0.113 0.000 1.183 28 P CA 0.003 63.153 63.100 0.084 0.000 0.763 28 P CB 0.998 32.741 31.700 0.072 0.000 0.807 29 V N 4.884 124.883 119.914 0.142 0.000 2.406 29 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 29 V C 0.970 177.192 176.094 0.212 0.000 1.043 29 V CA -0.354 62.063 62.300 0.195 0.000 0.915 29 V CB 0.696 32.659 31.823 0.232 0.000 0.988 29 V HN 0.427 nan 8.190 nan 0.000 0.466 30 K N 3.662 124.215 120.400 0.255 0.000 2.273 30 K HA 0.400 4.720 4.320 -0.000 0.000 0.287 30 K C -0.508 176.298 176.600 0.343 0.000 1.089 30 K CA -0.170 56.296 56.287 0.299 0.000 0.909 30 K CB 1.399 34.104 32.500 0.341 0.000 1.123 30 K HN 0.611 nan 8.250 nan 0.000 0.473 31 V N 5.023 125.056 119.914 0.197 0.000 2.347 31 V HA 0.597 4.717 4.120 -0.000 0.000 0.280 31 V C -1.036 175.097 176.094 0.066 0.000 1.021 31 V CA -0.463 61.796 62.300 -0.068 0.000 0.847 31 V CB -0.028 31.664 31.823 -0.218 0.000 0.990 31 V HN 0.804 nan 8.190 nan 0.000 0.444 32 W N 5.125 126.329 121.300 -0.159 0.000 3.207 32 W HA 1.046 5.706 4.660 -0.000 0.000 0.326 32 W C 0.020 176.469 176.519 -0.116 0.000 1.190 32 W CA -0.366 56.912 57.345 -0.112 0.000 1.011 32 W CB 0.909 30.328 29.460 -0.069 0.000 1.511 32 W HN 1.211 nan 8.180 nan 0.000 0.606 33 G N -0.082 108.706 108.800 -0.020 0.000 2.320 33 G HA2 0.387 4.347 3.960 -0.000 0.000 0.274 33 G HA3 0.387 4.347 3.960 -0.000 0.000 0.274 33 G C -1.450 173.429 174.900 -0.035 0.000 1.324 33 G CA -0.359 44.674 45.100 -0.112 0.000 0.957 33 G HN 0.965 nan 8.290 nan 0.000 0.481 34 S N -1.161 114.507 115.700 -0.053 0.000 2.537 34 S HA 0.776 5.245 4.470 -0.000 0.000 0.270 34 S C -1.109 173.461 174.600 -0.050 0.000 1.142 34 S CA -0.544 57.629 58.200 -0.045 0.000 0.870 34 S CB 1.244 64.432 63.200 -0.019 0.000 1.112 34 S HN 0.791 nan 8.310 nan 0.000 0.466 35 I N 3.087 123.621 120.570 -0.060 0.000 2.582 35 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 35 I C -0.613 175.470 176.117 -0.057 0.000 1.066 35 I CA -0.791 60.477 61.300 -0.055 0.000 1.053 35 I CB 2.279 40.238 38.000 -0.068 0.000 1.241 35 I HN 0.624 nan 8.210 nan 0.000 0.421 36 K N 2.668 123.039 120.400 -0.049 0.000 2.409 36 K HA 0.880 5.200 4.320 -0.000 0.000 0.252 36 K C 0.409 176.978 176.600 -0.051 0.000 1.036 36 K CA -0.388 55.872 56.287 -0.045 0.000 0.871 36 K CB 1.811 34.294 32.500 -0.029 0.000 1.374 36 K HN 0.707 nan 8.250 nan 0.000 0.459 37 G N -0.154 108.620 108.800 -0.044 0.000 2.137 37 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 37 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 37 G C -0.552 174.311 174.900 -0.062 0.000 1.002 37 G CA 0.165 45.240 45.100 -0.041 0.000 0.702 37 G HN 0.225 nan 8.290 nan 0.000 0.515 38 L N 1.065 122.234 121.223 -0.089 0.000 2.431 38 L HA 0.701 5.041 4.340 -0.000 0.000 0.260 38 L C 1.482 178.331 176.870 -0.035 0.000 1.098 38 L CA -0.003 54.748 54.840 -0.148 0.000 0.800 38 L CB 0.749 42.634 42.059 -0.290 0.000 1.210 38 L HN 0.411 nan 8.230 nan 0.000 0.465 39 T N -1.747 112.833 114.554 0.042 0.000 2.856 39 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 39 T C 0.009 174.837 174.700 0.213 0.000 0.980 39 T CA -0.926 61.257 62.100 0.138 0.000 1.091 39 T CB 0.381 69.355 68.868 0.176 0.000 0.936 39 T HN 0.563 nan 8.240 nan 0.000 0.503 40 E N 1.788 122.055 120.200 0.112 0.000 2.502 40 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 40 E C 0.737 177.389 176.600 0.088 0.000 0.974 40 E CA -0.452 56.002 56.400 0.089 0.000 0.936 40 E CB -0.360 29.367 29.700 0.045 0.000 0.926 40 E HN 1.242 nan 8.360 nan 0.000 0.459 41 G N 1.316 110.160 108.800 0.072 0.000 2.343 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.562 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.562 41 G C -1.203 173.696 174.900 -0.002 0.000 1.269 41 G CA -0.788 44.315 45.100 0.005 0.000 1.011 41 G HN 0.452 nan 8.290 nan 0.000 0.498 42 L N 1.634 122.799 121.223 -0.096 0.000 2.397 42 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 42 L C 0.406 177.137 176.870 -0.233 0.000 1.148 42 L CA 0.173 54.961 54.840 -0.086 0.000 0.825 42 L CB 0.742 42.763 42.059 -0.062 0.000 1.117 42 L HN 0.612 nan 8.230 nan 0.000 0.456 43 H N 2.029 121.110 119.070 0.019 0.000 2.877 43 H HA 0.307 4.863 4.556 -0.000 0.000 0.347 43 H C 0.011 175.375 175.328 0.060 0.000 1.042 43 H CA -0.607 55.474 56.048 0.054 0.000 1.276 43 H CB 1.717 31.509 29.762 0.051 0.000 1.681 43 H HN 0.741 nan 8.280 nan 0.000 0.521 44 G N 1.474 110.381 108.800 0.180 0.000 2.630 44 G HA2 0.202 4.162 3.960 -0.000 0.000 0.236 44 G HA3 0.202 4.162 3.960 -0.000 0.000 0.236 44 G C -0.976 173.965 174.900 0.069 0.000 1.248 44 G CA 0.168 45.297 45.100 0.047 0.000 0.844 44 G HN 0.381 nan 8.290 nan 0.000 0.588 45 F N 1.287 120.963 119.950 -0.456 0.000 2.653 45 F HA 0.519 5.046 4.527 -0.000 0.000 0.327 45 F C -0.748 174.825 175.800 -0.379 0.000 1.195 45 F CA -0.912 56.945 58.000 -0.237 0.000 0.993 45 F CB 1.270 40.215 39.000 -0.092 0.000 1.259 45 F HN 0.636 nan 8.300 nan 0.000 0.478 46 H N 3.115 122.222 119.070 0.063 0.000 2.895 46 H HA 0.648 5.204 4.556 -0.000 0.000 0.373 46 H C -1.292 174.053 175.328 0.028 0.000 1.174 46 H CA -1.323 54.718 56.048 -0.013 0.000 1.144 46 H CB 2.175 31.808 29.762 -0.214 0.000 1.793 46 H HN 0.320 nan 8.280 nan 0.000 0.551 47 V N 2.962 122.964 119.914 0.146 0.000 2.408 47 V HA 0.098 4.218 4.120 -0.000 0.000 0.267 47 V C 0.077 176.327 176.094 0.261 0.000 1.047 47 V CA -0.186 62.197 62.300 0.138 0.000 0.937 47 V CB -0.063 31.826 31.823 0.110 0.000 0.999 47 V HN 0.729 nan 8.190 nan 0.000 0.472 48 H N 3.053 122.149 119.070 0.044 0.000 2.479 48 H HA 0.224 4.780 4.556 -0.000 0.000 0.335 48 H C 0.810 176.071 175.328 -0.112 0.000 1.142 48 H CA -0.509 55.564 56.048 0.042 0.000 1.234 48 H CB 2.334 32.133 29.762 0.061 0.000 1.503 48 H HN 0.723 nan 8.280 nan 0.000 0.510 49 E N 2.388 122.498 120.200 -0.150 0.000 2.110 49 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 49 E C -0.364 175.944 176.600 -0.488 0.000 0.988 49 E CA 0.993 57.153 56.400 -0.400 0.000 0.804 49 E CB 0.283 29.634 29.700 -0.581 0.000 0.745 49 E HN 0.244 nan 8.360 nan 0.000 0.458 50 F N -0.688 119.265 119.950 0.005 0.000 2.397 50 F HA 0.422 4.948 4.527 -0.000 0.000 0.331 50 F C 1.143 176.920 175.800 -0.039 0.000 1.090 50 F CA -0.819 57.164 58.000 -0.028 0.000 1.065 50 F CB 1.575 40.570 39.000 -0.008 0.000 1.184 50 F HN -0.152 nan 8.300 nan 0.000 0.499 51 G N 0.887 109.775 108.800 0.146 0.000 4.084 51 G HA2 0.093 4.053 3.960 -0.000 0.000 0.293 51 G HA3 0.093 4.053 3.960 -0.000 0.000 0.293 51 G C -0.782 174.150 174.900 0.053 0.000 1.303 51 G CA -0.152 44.974 45.100 0.044 0.000 1.289 51 G HN 0.475 nan 8.290 nan 0.000 0.609 52 D N 0.193 120.651 120.400 0.096 0.000 2.349 52 D HA 0.182 4.822 4.640 -0.000 0.000 0.232 52 D C 0.097 176.421 176.300 0.039 0.000 1.071 52 D CA -0.436 53.597 54.000 0.055 0.000 0.832 52 D CB 0.717 41.552 40.800 0.059 0.000 1.086 52 D HN 0.143 nan 8.370 nan 0.000 0.504 53 N N 2.151 120.857 118.700 0.011 0.000 2.351 53 N HA -0.009 4.731 4.740 -0.000 0.000 0.254 53 N C 1.151 176.659 175.510 -0.002 0.000 1.241 53 N CA 0.046 53.097 53.050 0.002 0.000 0.883 53 N CB 0.838 39.319 38.487 -0.009 0.000 1.202 53 N HN 0.468 nan 8.380 nan 0.000 0.512 54 T N -2.017 112.536 114.554 -0.001 0.000 2.746 54 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 54 T C 1.504 176.202 174.700 -0.004 0.000 1.039 54 T CA 0.902 62.998 62.100 -0.006 0.000 1.142 54 T CB -0.025 68.836 68.868 -0.011 0.000 0.866 54 T HN 0.104 nan 8.240 nan 0.000 0.444 55 A N 0.899 123.720 122.820 0.001 0.000 2.708 55 A HA 0.715 5.035 4.320 -0.000 0.000 0.293 55 A C 1.303 178.888 177.584 0.001 0.000 1.303 55 A CA 0.166 52.204 52.037 0.002 0.000 0.949 55 A CB -1.038 17.967 19.000 0.008 0.000 1.121 55 A HN 1.232 nan 8.150 nan 0.000 0.542 56 G N -1.052 107.745 108.800 -0.004 0.000 2.553 56 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 56 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 56 G C 0.925 175.817 174.900 -0.014 0.000 1.277 56 G CA -0.149 44.944 45.100 -0.012 0.000 0.910 56 G HN 0.728 nan 8.290 nan 0.000 0.576 57 c N 0.972 119.553 118.600 -0.032 0.000 2.449 57 c HA 0.106 4.676 4.570 -0.000 0.000 0.283 57 c C 3.046 177.120 174.090 -0.026 0.000 1.453 57 c CA 1.901 58.196 56.329 -0.058 0.000 1.779 57 c CB -1.804 40.642 42.510 -0.106 0.000 1.779 57 c HN 0.851 nan 8.230 nan 0.000 0.546 58 T N 0.895 115.453 114.554 0.007 0.000 2.904 58 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 58 T C 1.766 176.512 174.700 0.075 0.000 1.059 58 T CA 1.631 63.756 62.100 0.041 0.000 1.137 58 T CB -0.354 68.534 68.868 0.034 0.000 0.879 58 T HN 0.684 nan 8.240 nan 0.000 0.467 59 S N 1.924 117.665 115.700 0.068 0.000 2.603 59 S HA 0.243 4.713 4.470 -0.000 0.000 0.229 59 S C 2.265 176.983 174.600 0.197 0.000 0.972 59 S CA 0.406 58.669 58.200 0.105 0.000 0.935 59 S CB -0.442 62.791 63.200 0.056 0.000 0.769 59 S HN 0.577 nan 8.310 nan 0.000 0.536 60 A N 1.609 124.521 122.820 0.153 0.000 2.121 60 A HA 0.434 4.754 4.320 -0.000 0.000 0.218 60 A C 1.765 179.456 177.584 0.179 0.000 1.154 60 A CA 0.922 53.056 52.037 0.163 0.000 0.679 60 A CB -1.250 17.785 19.000 0.058 0.000 0.795 60 A HN 1.008 nan 8.150 nan 0.000 0.458 61 G N -0.454 108.479 108.800 0.221 0.000 2.550 61 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.277 61 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.277 61 G C -2.090 172.844 174.900 0.056 0.000 1.190 61 G CA 0.155 45.349 45.100 0.157 0.000 0.971 61 G HN 0.640 nan 8.290 nan 0.000 0.559 62 P HA 0.312 nan 4.420 nan 0.000 0.282 62 P C -0.460 176.601 177.300 -0.400 0.000 1.287 62 P CA -0.437 62.480 63.100 -0.305 0.000 0.792 62 P CB 0.425 31.956 31.700 -0.282 0.000 1.163 63 H N -0.668 118.041 119.070 -0.603 0.000 2.764 63 H HA 0.065 4.621 4.556 -0.000 0.000 0.341 63 H C 0.064 175.198 175.328 -0.324 0.000 1.072 63 H CA -0.674 55.056 56.048 -0.531 0.000 1.444 63 H CB -0.027 29.446 29.762 -0.481 0.000 1.458 63 H HN 0.285 nan 8.280 nan 0.000 0.572 64 F N 3.811 123.657 119.950 -0.173 0.000 2.519 64 F HA -0.064 4.463 4.527 -0.000 0.000 0.381 64 F C 0.150 175.849 175.800 -0.168 0.000 1.076 64 F CA -0.448 57.442 58.000 -0.183 0.000 1.095 64 F CB -0.361 38.564 39.000 -0.126 0.000 1.046 64 F HN 0.471 nan 8.300 nan 0.000 0.559 65 N N 8.340 126.842 118.700 -0.330 0.000 2.813 65 N HA 0.334 5.074 4.740 -0.000 0.000 0.282 65 N C -1.942 173.334 175.510 -0.390 0.000 1.748 65 N CA -1.934 50.886 53.050 -0.385 0.000 0.860 65 N CB 0.524 38.813 38.487 -0.330 0.000 1.204 65 N HN 0.272 nan 8.380 nan 0.000 0.490 66 P HA -0.081 nan 4.420 nan 0.000 0.225 66 P C 0.593 177.768 177.300 -0.209 0.000 1.148 66 P CA 0.911 63.788 63.100 -0.371 0.000 0.779 66 P CB 0.481 31.885 31.700 -0.493 0.000 0.780 67 L N -1.643 119.446 121.223 -0.223 0.000 2.693 67 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 67 L C 0.506 177.342 176.870 -0.056 0.000 1.127 67 L CA -0.214 54.565 54.840 -0.101 0.000 0.914 67 L CB -0.451 41.555 42.059 -0.088 0.000 1.193 67 L HN -0.256 nan 8.230 nan 0.000 0.502 68 S N 1.886 117.551 115.700 -0.058 0.000 3.310 68 S HA -0.137 4.333 4.470 -0.000 0.000 0.381 68 S C 0.110 174.715 174.600 0.008 0.000 0.908 68 S CA 0.581 58.771 58.200 -0.017 0.000 1.333 68 S CB -0.832 62.358 63.200 -0.017 0.000 0.931 68 S HN 0.374 nan 8.310 nan 0.000 0.570 69 R N 1.011 121.536 120.500 0.041 0.000 2.930 69 R HA 0.555 4.894 4.340 -0.000 0.000 0.257 69 R C 0.181 176.531 176.300 0.084 0.000 1.107 69 R CA -0.988 55.132 56.100 0.033 0.000 0.999 69 R CB 0.667 30.967 30.300 0.002 0.000 1.209 69 R HN 0.175 nan 8.270 nan 0.000 0.486 70 K N 0.633 121.023 120.400 -0.016 0.000 2.209 70 K HA 0.229 4.548 4.320 -0.000 0.000 0.238 70 K C -0.167 176.171 176.600 -0.436 0.000 1.028 70 K CA -0.712 55.526 56.287 -0.082 0.000 0.935 70 K CB 0.395 32.868 32.500 -0.045 0.000 1.162 70 K HN 0.455 nan 8.250 nan 0.000 0.485 71 H N -0.887 117.806 119.070 -0.628 0.000 2.683 71 H HA 0.347 4.903 4.556 -0.000 0.000 0.339 71 H C 0.117 175.280 175.328 -0.275 0.000 1.081 71 H CA 0.798 56.465 56.048 -0.635 0.000 1.432 71 H CB 0.716 30.285 29.762 -0.323 0.000 1.462 71 H HN 0.691 nan 8.280 nan 0.000 0.557 72 G N 1.576 110.132 108.800 -0.407 0.000 3.085 72 G HA2 0.567 4.527 3.960 -0.000 0.000 0.264 72 G HA3 0.567 4.527 3.960 -0.000 0.000 0.264 72 G C -0.581 174.059 174.900 -0.433 0.000 1.206 72 G CA -0.335 44.579 45.100 -0.309 0.000 0.809 72 G HN 0.875 nan 8.290 nan 0.000 0.592 73 G N -1.315 107.346 108.800 -0.231 0.000 2.658 73 G HA2 0.635 4.595 3.960 -0.000 0.000 0.292 73 G HA3 0.635 4.595 3.960 -0.000 0.000 0.292 73 G C -1.743 173.110 174.900 -0.079 0.000 1.320 73 G CA -0.914 44.089 45.100 -0.163 0.000 0.933 73 G HN 0.315 nan 8.290 nan 0.000 0.476 74 P HA -0.056 nan 4.420 nan 0.000 0.223 74 P C 0.307 177.609 177.300 0.003 0.000 1.144 74 P CA 1.053 64.157 63.100 0.007 0.000 0.783 74 P CB 0.225 31.951 31.700 0.043 0.000 0.771 75 K N 0.012 120.407 120.400 -0.010 0.000 3.167 75 K HA 0.312 4.631 4.320 -0.000 0.000 0.208 75 K C -0.764 175.825 176.600 -0.018 0.000 1.159 75 K CA -0.259 56.025 56.287 -0.005 0.000 1.018 75 K CB 0.520 33.020 32.500 -0.000 0.000 0.927 75 K HN -0.036 nan 8.250 nan 0.000 0.476 76 D N 0.160 120.542 120.400 -0.030 0.000 2.340 76 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 76 D C 0.634 176.916 176.300 -0.031 0.000 1.001 76 D CA -0.562 53.414 54.000 -0.039 0.000 0.888 76 D CB 1.661 42.420 40.800 -0.067 0.000 1.310 76 D HN -0.075 nan 8.370 nan 0.000 0.474 77 E N 0.390 120.575 120.200 -0.026 0.000 2.086 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 77 E C -0.099 176.484 176.600 -0.029 0.000 0.975 77 E CA 0.515 56.905 56.400 -0.018 0.000 0.813 77 E CB 0.277 29.971 29.700 -0.011 0.000 0.768 77 E HN 0.391 nan 8.360 nan 0.000 0.457 78 E N 1.325 121.500 120.200 -0.041 0.000 2.104 78 E HA 0.051 4.401 4.350 -0.000 0.000 0.278 78 E C -0.640 175.905 176.600 -0.092 0.000 1.127 78 E CA -0.001 56.366 56.400 -0.055 0.000 0.897 78 E CB 0.000 29.669 29.700 -0.052 0.000 1.043 78 E HN 0.076 nan 8.360 nan 0.000 0.410 79 R N 2.261 122.705 120.500 -0.094 0.000 2.687 79 R HA 0.349 4.688 4.340 -0.000 0.000 0.265 79 R C -1.095 175.166 176.300 -0.065 0.000 1.048 79 R CA -0.955 55.061 56.100 -0.139 0.000 0.884 79 R CB 0.453 30.692 30.300 -0.101 0.000 1.258 79 R HN 0.440 nan 8.270 nan 0.000 0.469 80 H N 0.391 119.447 119.070 -0.024 0.000 2.652 80 H HA 0.121 4.677 4.556 -0.000 0.000 0.349 80 H C 1.122 176.379 175.328 -0.118 0.000 1.099 80 H CA -0.721 55.282 56.048 -0.076 0.000 1.417 80 H CB 1.685 31.444 29.762 -0.006 0.000 1.457 80 H HN 0.298 nan 8.280 nan 0.000 0.568 81 V N 2.772 122.599 119.914 -0.144 0.000 2.469 81 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 81 V C 2.212 178.309 176.094 0.006 0.000 1.064 81 V CA 2.264 64.462 62.300 -0.171 0.000 1.066 81 V CB -0.611 30.882 31.823 -0.550 0.000 0.667 81 V HN 1.079 nan 8.190 nan 0.000 0.461 82 G N -0.660 108.180 108.800 0.067 0.000 3.210 82 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.220 82 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.220 82 G C 0.009 174.979 174.900 0.118 0.000 1.200 82 G CA -0.143 45.045 45.100 0.147 0.000 0.834 82 G HN 0.430 nan 8.290 nan 0.000 0.524 83 D N 0.915 121.386 120.400 0.118 0.000 2.494 83 D HA 0.215 4.854 4.640 -0.000 0.000 0.217 83 D C 1.062 177.440 176.300 0.131 0.000 1.153 83 D CA -0.132 53.953 54.000 0.141 0.000 0.954 83 D CB 1.024 41.856 40.800 0.055 0.000 1.034 83 D HN 0.126 nan 8.370 nan 0.000 0.518 84 L N 1.137 122.468 121.223 0.181 0.000 2.688 84 L HA 0.230 4.569 4.340 -0.000 0.000 0.234 84 L C 1.568 178.552 176.870 0.190 0.000 1.192 84 L CA -0.363 54.592 54.840 0.191 0.000 0.984 84 L CB -0.530 41.686 42.059 0.263 0.000 1.232 84 L HN 0.450 nan 8.230 nan 0.000 0.465 85 G N 0.947 109.832 108.800 0.141 0.000 2.566 85 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 85 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 85 G C -0.036 174.919 174.900 0.093 0.000 1.225 85 G CA -0.320 44.836 45.100 0.094 0.000 0.966 85 G HN 0.375 nan 8.290 nan 0.000 0.560 86 N N 0.155 118.886 118.700 0.052 0.000 2.417 86 N HA 0.592 5.332 4.740 -0.000 0.000 0.300 86 N C 0.325 175.812 175.510 -0.038 0.000 1.102 86 N CA 0.280 53.346 53.050 0.027 0.000 0.886 86 N CB 1.997 40.495 38.487 0.018 0.000 1.203 86 N HN 1.165 nan 8.380 nan 0.000 0.496 87 V N -1.310 118.553 119.914 -0.085 0.000 2.994 87 V HA 0.763 4.883 4.120 -0.000 0.000 0.318 87 V C 0.005 176.070 176.094 -0.048 0.000 1.085 87 V CA -0.437 61.759 62.300 -0.173 0.000 0.998 87 V CB 1.719 33.308 31.823 -0.389 0.000 1.063 87 V HN 0.554 nan 8.190 nan 0.000 0.447 88 T N 1.945 116.474 114.554 -0.043 0.000 2.861 88 T HA 0.811 5.160 4.350 -0.000 0.000 0.287 88 T C -0.291 174.424 174.700 0.025 0.000 1.003 88 T CA 0.004 62.113 62.100 0.015 0.000 0.977 88 T CB 1.529 70.393 68.868 -0.007 0.000 0.996 88 T HN 1.364 nan 8.240 nan 0.000 0.448 89 A N 2.807 125.674 122.820 0.077 0.000 2.288 89 A HA 0.671 4.991 4.320 -0.000 0.000 0.320 89 A C 0.103 177.706 177.584 0.033 0.000 1.217 89 A CA -0.973 51.091 52.037 0.044 0.000 0.840 89 A CB 0.209 19.245 19.000 0.059 0.000 1.179 89 A HN 0.902 nan 8.150 nan 0.000 0.504 90 D N 1.867 122.273 120.400 0.010 0.000 2.325 90 D HA -0.020 4.620 4.640 -0.000 0.000 0.237 90 D C 1.210 177.519 176.300 0.015 0.000 1.328 90 D CA 0.131 54.136 54.000 0.009 0.000 0.918 90 D CB 0.434 41.234 40.800 0.001 0.000 1.156 90 D HN 0.599 nan 8.370 nan 0.000 0.485 91 K N -0.831 119.576 120.400 0.011 0.000 2.286 91 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 91 K C 0.203 176.810 176.600 0.010 0.000 1.045 91 K CA 1.354 57.648 56.287 0.013 0.000 0.935 91 K CB -0.265 32.240 32.500 0.008 0.000 0.737 91 K HN 0.256 nan 8.250 nan 0.000 0.460 92 D N 0.128 120.532 120.400 0.005 0.000 2.328 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 92 D C 1.075 177.374 176.300 -0.002 0.000 1.072 92 D CA 0.845 54.846 54.000 0.002 0.000 0.850 92 D CB 0.771 41.570 40.800 -0.002 0.000 0.922 92 D HN 0.539 nan 8.370 nan 0.000 0.516 93 G N 0.107 108.908 108.800 0.001 0.000 2.225 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 93 G C 0.455 175.338 174.900 -0.028 0.000 0.988 93 G CA 0.202 45.296 45.100 -0.010 0.000 0.625 93 G HN 0.292 nan 8.290 nan 0.000 0.527 94 V N 1.600 121.501 119.914 -0.022 0.000 2.455 94 V HA 0.636 4.756 4.120 -0.000 0.000 0.273 94 V C 0.821 176.893 176.094 -0.037 0.000 1.045 94 V CA 0.058 62.339 62.300 -0.031 0.000 0.976 94 V CB 1.265 33.075 31.823 -0.022 0.000 0.993 94 V HN 1.137 nan 8.190 nan 0.000 0.475 95 A N 3.963 126.747 122.820 -0.059 0.000 2.260 95 A HA 0.358 4.678 4.320 -0.000 0.000 0.312 95 A C 0.058 177.592 177.584 -0.085 0.000 1.321 95 A CA -0.469 51.522 52.037 -0.077 0.000 0.928 95 A CB 0.149 19.079 19.000 -0.117 0.000 1.158 95 A HN 0.838 nan 8.150 nan 0.000 0.542 96 D N 3.473 123.832 120.400 -0.068 0.000 2.365 96 D HA 0.316 4.956 4.640 -0.000 0.000 0.237 96 D C -0.646 175.607 176.300 -0.079 0.000 1.190 96 D CA 0.189 54.157 54.000 -0.053 0.000 0.867 96 D CB 0.974 41.756 40.800 -0.030 0.000 1.050 96 D HN 0.208 nan 8.370 nan 0.000 0.491 97 V N 2.787 122.643 119.914 -0.096 0.000 2.465 97 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 97 V C 0.327 176.406 176.094 -0.026 0.000 1.045 97 V CA -0.276 61.935 62.300 -0.148 0.000 0.938 97 V CB 1.556 33.213 31.823 -0.276 0.000 0.986 97 V HN 0.499 nan 8.190 nan 0.000 0.467 98 S N 5.502 121.189 115.700 -0.021 0.000 2.706 98 S HA 0.737 5.206 4.470 -0.000 0.000 0.270 98 S C -1.195 173.427 174.600 0.036 0.000 1.163 98 S CA -0.383 57.849 58.200 0.054 0.000 1.042 98 S CB 0.423 63.644 63.200 0.036 0.000 1.079 98 S HN 0.563 nan 8.310 nan 0.000 0.474 99 I N 2.833 123.450 120.570 0.078 0.000 2.913 99 I HA 0.513 4.683 4.170 -0.000 0.000 0.302 99 I C -0.873 175.311 176.117 0.112 0.000 1.246 99 I CA -0.592 60.757 61.300 0.083 0.000 1.010 99 I CB 2.520 40.586 38.000 0.111 0.000 1.259 99 I HN 0.570 nan 8.210 nan 0.000 0.434 100 E N 3.401 123.661 120.200 0.100 0.000 2.274 100 E HA 0.410 4.760 4.350 -0.000 0.000 0.269 100 E C -2.061 174.600 176.600 0.102 0.000 0.891 100 E CA -0.487 55.977 56.400 0.107 0.000 0.784 100 E CB 2.209 31.956 29.700 0.078 0.000 1.225 100 E HN 0.562 nan 8.360 nan 0.000 0.412 101 D N 1.515 121.988 120.400 0.122 0.000 2.819 101 D HA 0.346 4.986 4.640 -0.000 0.000 0.232 101 D C -1.381 174.987 176.300 0.113 0.000 1.160 101 D CA -0.506 53.563 54.000 0.115 0.000 0.858 101 D CB 1.763 42.645 40.800 0.137 0.000 1.610 101 D HN 0.209 nan 8.370 nan 0.000 0.481 102 S N 1.688 117.444 115.700 0.094 0.000 2.139 102 S HA 0.477 4.947 4.470 -0.000 0.000 0.183 102 S C -0.111 174.543 174.600 0.090 0.000 1.473 102 S CA -0.501 57.751 58.200 0.086 0.000 1.263 102 S CB 0.761 63.998 63.200 0.063 0.000 1.170 102 S HN 0.281 nan 8.310 nan 0.000 0.430 103 V N 0.610 120.596 119.914 0.120 0.000 3.273 103 V HA 0.258 4.378 4.120 -0.000 0.000 0.208 103 V C 0.433 176.652 176.094 0.209 0.000 1.464 103 V CA 0.016 62.409 62.300 0.154 0.000 1.270 103 V CB 0.049 31.938 31.823 0.110 0.000 1.161 103 V HN 0.808 nan 8.190 nan 0.000 0.512 104 I N -0.148 120.530 120.570 0.179 0.000 2.836 104 I HA 0.561 4.731 4.170 -0.000 0.000 0.285 104 I C 0.093 176.324 176.117 0.191 0.000 1.174 104 I CA 0.683 62.106 61.300 0.205 0.000 1.405 104 I CB 0.976 39.092 38.000 0.194 0.000 1.385 104 I HN 0.177 nan 8.210 nan 0.000 0.594 105 S N 3.597 119.410 115.700 0.188 0.000 2.569 105 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 105 S C 0.336 174.974 174.600 0.063 0.000 1.111 105 S CA -0.890 57.386 58.200 0.128 0.000 0.887 105 S CB 1.854 65.132 63.200 0.130 0.000 1.095 105 S HN 0.734 nan 8.310 nan 0.000 0.476 106 L N 1.867 123.114 121.223 0.040 0.000 2.477 106 L HA 0.265 4.605 4.340 -0.000 0.000 0.220 106 L C 0.105 176.975 176.870 -0.001 0.000 1.106 106 L CA 0.267 55.100 54.840 -0.012 0.000 0.851 106 L CB 0.311 42.377 42.059 0.011 0.000 0.994 106 L HN 0.662 nan 8.230 nan 0.000 0.462 107 S N -0.575 115.142 115.700 0.028 0.000 2.672 107 S HA 0.797 5.267 4.470 -0.000 0.000 0.291 107 S C -0.183 174.439 174.600 0.038 0.000 1.145 107 S CA -0.174 58.041 58.200 0.025 0.000 1.013 107 S CB 2.311 65.524 63.200 0.023 0.000 1.017 107 S HN 0.352 nan 8.310 nan 0.000 0.487 108 G N 2.578 111.403 108.800 0.041 0.000 2.280 108 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.277 108 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.277 108 G C -0.272 174.687 174.900 0.098 0.000 1.288 108 G CA 0.149 45.280 45.100 0.052 0.000 1.075 108 G HN 0.578 nan 8.290 nan 0.000 0.480 109 D N -0.825 119.651 120.400 0.126 0.000 2.097 109 D HA 0.015 4.655 4.640 -0.000 0.000 0.197 109 D C 1.643 178.183 176.300 0.400 0.000 0.984 109 D CA 1.302 55.435 54.000 0.223 0.000 0.826 109 D CB -0.101 40.830 40.800 0.218 0.000 0.973 109 D HN 0.484 nan 8.370 nan 0.000 0.460 110 H N -0.480 118.699 119.070 0.182 0.000 2.669 110 H HA 0.190 4.745 4.556 -0.000 0.000 0.297 110 H C 0.141 175.667 175.328 0.330 0.000 1.071 110 H CA -0.618 55.611 56.048 0.302 0.000 1.182 110 H CB 0.196 30.039 29.762 0.135 0.000 1.343 110 H HN -0.040 nan 8.280 nan 0.000 0.582 111 S N 1.147 117.003 115.700 0.260 0.000 2.584 111 S HA 0.147 4.617 4.470 -0.000 0.000 0.273 111 S C 1.420 175.951 174.600 -0.114 0.000 1.311 111 S CA -0.733 57.508 58.200 0.069 0.000 1.034 111 S CB 0.555 63.756 63.200 0.002 0.000 0.939 111 S HN 0.542 nan 8.310 nan 0.000 0.513 112 I N 1.721 122.197 120.570 -0.157 0.000 4.057 112 I HA 0.396 4.566 4.170 -0.000 0.000 0.334 112 I C -0.229 175.699 176.117 -0.316 0.000 1.308 112 I CA -0.425 60.690 61.300 -0.310 0.000 1.125 112 I CB 0.088 37.943 38.000 -0.241 0.000 1.034 112 I HN 0.350 nan 8.210 nan 0.000 0.401 113 I N 3.894 124.319 120.570 -0.241 0.000 2.752 113 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 113 I C 1.555 177.565 176.117 -0.178 0.000 1.197 113 I CA 1.568 62.745 61.300 -0.205 0.000 1.432 113 I CB -0.378 37.542 38.000 -0.134 0.000 1.359 113 I HN 0.621 nan 8.210 nan 0.000 0.571 114 G N 6.163 114.869 108.800 -0.157 0.000 2.176 114 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 114 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 114 G C 0.465 175.287 174.900 -0.129 0.000 0.979 114 G CA -0.292 44.737 45.100 -0.118 0.000 0.641 114 G HN 0.587 nan 8.290 nan 0.000 0.530 115 R N -0.176 120.214 120.500 -0.184 0.000 2.875 115 R HA 0.662 5.002 4.340 -0.000 0.000 0.251 115 R C -0.504 175.720 176.300 -0.127 0.000 1.123 115 R CA -0.436 55.559 56.100 -0.176 0.000 1.064 115 R CB 0.649 30.761 30.300 -0.312 0.000 1.205 115 R HN 0.121 nan 8.270 nan 0.000 0.503 116 T N 1.752 116.259 114.554 -0.078 0.000 2.845 116 T HA 0.278 4.628 4.350 -0.000 0.000 0.288 116 T C -0.373 174.288 174.700 -0.065 0.000 0.980 116 T CA -0.511 61.551 62.100 -0.063 0.000 1.071 116 T CB 0.790 69.631 68.868 -0.045 0.000 0.941 116 T HN 0.170 nan 8.240 nan 0.000 0.487 117 L N 4.756 125.929 121.223 -0.082 0.000 2.295 117 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 117 L C -0.886 175.889 176.870 -0.159 0.000 1.035 117 L CA -0.300 54.471 54.840 -0.116 0.000 0.806 117 L CB 1.045 43.046 42.059 -0.096 0.000 1.214 117 L HN 0.425 nan 8.230 nan 0.000 0.426 118 V N 5.469 125.271 119.914 -0.186 0.000 2.555 118 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 118 V C -0.597 175.459 176.094 -0.063 0.000 1.038 118 V CA -0.813 61.352 62.300 -0.224 0.000 0.887 118 V CB 2.040 33.544 31.823 -0.532 0.000 0.991 118 V HN 0.552 nan 8.190 nan 0.000 0.434 119 V N 4.870 124.774 119.914 -0.017 0.000 2.398 119 V HA 0.543 4.662 4.120 -0.000 0.000 0.286 119 V C -0.233 175.881 176.094 0.034 0.000 1.026 119 V CA -0.147 62.232 62.300 0.131 0.000 0.868 119 V CB 1.094 32.985 31.823 0.113 0.000 0.982 119 V HN 0.906 nan 8.190 nan 0.000 0.443 120 H N 3.532 122.689 119.070 0.145 0.000 2.570 120 H HA 0.318 4.874 4.556 -0.000 0.000 0.342 120 H C 0.631 176.120 175.328 0.269 0.000 1.245 120 H CA -0.042 56.118 56.048 0.186 0.000 1.318 120 H CB 1.999 31.898 29.762 0.228 0.000 1.694 120 H HN 0.812 nan 8.280 nan 0.000 0.592 121 E N 0.858 121.289 120.200 0.386 0.000 2.047 121 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 121 E C -0.281 176.468 176.600 0.249 0.000 0.987 121 E CA 1.125 57.714 56.400 0.315 0.000 0.799 121 E CB 0.400 30.224 29.700 0.207 0.000 0.752 121 E HN 0.418 nan 8.360 nan 0.000 0.449 122 K N -0.794 119.706 120.400 0.168 0.000 2.331 122 K HA 0.568 4.888 4.320 -0.000 0.000 0.238 122 K C -0.973 175.624 176.600 -0.006 0.000 1.058 122 K CA -0.689 55.603 56.287 0.008 0.000 0.871 122 K CB 1.646 34.168 32.500 0.037 0.000 1.292 122 K HN -0.020 nan 8.250 nan 0.000 0.470 123 A N 1.332 124.122 122.820 -0.050 0.000 2.409 123 A HA 0.082 4.402 4.320 -0.000 0.000 0.262 123 A C -0.480 177.133 177.584 0.048 0.000 1.113 123 A CA -0.116 51.911 52.037 -0.017 0.000 0.790 123 A CB 0.062 19.038 19.000 -0.040 0.000 1.046 123 A HN 0.665 nan 8.150 nan 0.000 0.496 124 D N 1.703 122.158 120.400 0.092 0.000 2.417 124 D HA 0.098 4.738 4.640 -0.000 0.000 0.250 124 D C 0.566 176.931 176.300 0.108 0.000 1.166 124 D CA 0.103 54.202 54.000 0.165 0.000 0.881 124 D CB 0.902 41.863 40.800 0.268 0.000 1.164 124 D HN 0.567 nan 8.370 nan 0.000 0.467 125 D N 3.589 124.055 120.400 0.110 0.000 2.336 125 D HA -0.048 4.592 4.640 -0.000 0.000 0.229 125 D C 1.146 177.478 176.300 0.052 0.000 1.061 125 D CA -0.110 53.930 54.000 0.066 0.000 0.875 125 D CB -0.458 40.376 40.800 0.055 0.000 0.904 125 D HN 0.534 nan 8.370 nan 0.000 0.525 126 L N -1.406 119.847 121.223 0.051 0.000 4.179 126 L HA -0.305 4.035 4.340 -0.000 0.000 0.418 126 L C 1.514 178.330 176.870 -0.089 0.000 1.168 126 L CA 0.429 55.218 54.840 -0.086 0.000 0.972 126 L CB -2.026 39.992 42.059 -0.069 0.000 2.005 126 L HN 0.530 nan 8.230 nan 0.000 0.935 127 G N -1.080 107.752 108.800 0.054 0.000 2.611 127 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.208 127 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.208 127 G C 0.490 175.407 174.900 0.029 0.000 1.201 127 G CA 0.041 45.168 45.100 0.045 0.000 0.739 127 G HN 0.215 nan 8.290 nan 0.000 0.528 128 K N 2.498 122.904 120.400 0.010 0.000 3.077 128 K HA 0.286 4.605 4.320 -0.000 0.000 0.269 128 K C 1.661 178.269 176.600 0.013 0.000 0.973 128 K CA 0.687 56.978 56.287 0.006 0.000 1.162 128 K CB -0.249 32.249 32.500 -0.002 0.000 1.079 128 K HN 0.549 nan 8.250 nan 0.000 0.456 129 G N -0.009 108.803 108.800 0.021 0.000 2.838 129 G HA2 0.156 4.116 3.960 -0.000 0.000 0.210 129 G HA3 0.156 4.116 3.960 -0.000 0.000 0.210 129 G C 1.111 176.018 174.900 0.012 0.000 1.153 129 G CA 0.345 45.456 45.100 0.019 0.000 0.778 129 G HN 0.449 nan 8.290 nan 0.000 0.539 130 G N 0.436 109.242 108.800 0.010 0.000 2.336 130 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.233 130 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.233 130 G C 0.493 175.395 174.900 0.004 0.000 1.053 130 G CA 0.508 45.611 45.100 0.006 0.000 0.625 130 G HN 1.029 nan 8.290 nan 0.000 0.511 131 N N 0.907 119.610 118.700 0.005 0.000 2.434 131 N HA 0.483 5.223 4.740 -0.000 0.000 0.266 131 N C 1.061 176.571 175.510 -0.001 0.000 1.223 131 N CA 0.200 53.250 53.050 0.001 0.000 0.972 131 N CB 0.487 38.974 38.487 0.001 0.000 1.207 131 N HN 0.579 nan 8.380 nan 0.000 0.525 132 E N -1.300 118.897 120.200 -0.005 0.000 2.358 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 132 E C 1.075 177.663 176.600 -0.019 0.000 1.010 132 E CA 0.616 57.010 56.400 -0.009 0.000 0.856 132 E CB -0.104 29.590 29.700 -0.011 0.000 0.795 132 E HN 0.738 nan 8.360 nan 0.000 0.504 133 E N 1.488 121.674 120.200 -0.023 0.000 2.160 133 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 133 E C 1.659 178.231 176.600 -0.047 0.000 0.991 133 E CA 1.611 57.986 56.400 -0.042 0.000 0.810 133 E CB -0.246 29.436 29.700 -0.029 0.000 0.742 133 E HN 0.227 nan 8.360 nan 0.000 0.466 134 S N -0.786 114.909 115.700 -0.009 0.000 2.419 134 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 134 S C 1.791 176.427 174.600 0.060 0.000 1.016 134 S CA 1.521 59.739 58.200 0.030 0.000 0.974 134 S CB -0.422 62.799 63.200 0.035 0.000 0.786 134 S HN 0.625 nan 8.310 nan 0.000 0.492 135 T N -1.173 113.391 114.554 0.017 0.000 3.060 135 T HA 0.301 4.650 4.350 -0.000 0.000 0.249 135 T C 1.226 175.927 174.700 0.001 0.000 1.079 135 T CA -0.025 62.091 62.100 0.027 0.000 1.013 135 T CB 0.232 69.105 68.868 0.009 0.000 0.975 135 T HN 0.234 nan 8.240 nan 0.000 0.518 136 K N 1.391 121.746 120.400 -0.076 0.000 2.253 136 K HA 0.111 4.431 4.320 -0.000 0.000 0.225 136 K C 2.678 179.051 176.600 -0.378 0.000 1.037 136 K CA 1.170 57.386 56.287 -0.118 0.000 0.928 136 K CB -0.320 32.102 32.500 -0.131 0.000 1.057 136 K HN 0.323 nan 8.250 nan 0.000 0.462 137 T N -2.092 112.201 114.554 -0.434 0.000 3.035 137 T HA 0.112 4.461 4.350 -0.000 0.000 0.259 137 T C 1.430 175.803 174.700 -0.544 0.000 1.078 137 T CA 0.862 62.626 62.100 -0.559 0.000 1.132 137 T CB 0.130 68.823 68.868 -0.292 0.000 0.900 137 T HN 0.485 nan 8.240 nan 0.000 0.480 138 G N 2.540 111.144 108.800 -0.327 0.000 2.147 138 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 138 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 138 G C 0.318 175.263 174.900 0.076 0.000 1.005 138 G CA 0.145 45.283 45.100 0.063 0.000 0.713 138 G HN 0.742 nan 8.290 nan 0.000 0.515 139 N N -2.123 116.575 118.700 -0.002 0.000 2.714 139 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 139 N C 1.437 176.973 175.510 0.043 0.000 1.117 139 N CA 0.823 53.885 53.050 0.020 0.000 0.719 139 N CB -1.109 37.395 38.487 0.029 0.000 1.081 139 N HN 1.439 nan 8.380 nan 0.000 0.557 140 A N 0.402 123.241 122.820 0.031 0.000 2.239 140 A HA 0.385 4.705 4.320 -0.000 0.000 0.209 140 A C 1.579 179.235 177.584 0.121 0.000 1.171 140 A CA 1.641 53.698 52.037 0.034 0.000 0.768 140 A CB -0.309 18.642 19.000 -0.083 0.000 0.790 140 A HN 1.034 nan 8.150 nan 0.000 0.478 141 G N -0.516 108.368 108.800 0.139 0.000 2.553 141 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.242 141 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.242 141 G C 0.390 175.485 174.900 0.325 0.000 1.277 141 G CA 0.268 45.484 45.100 0.195 0.000 0.910 141 G HN 1.664 nan 8.290 nan 0.000 0.576 142 S N -0.369 115.468 115.700 0.228 0.000 2.606 142 S HA 0.578 5.048 4.470 -0.000 0.000 0.257 142 S C 0.410 175.097 174.600 0.146 0.000 1.327 142 S CA 0.331 58.635 58.200 0.174 0.000 0.984 142 S CB 0.934 64.191 63.200 0.096 0.000 0.941 142 S HN 0.827 nan 8.310 nan 0.000 0.576 143 R N 0.701 121.187 120.500 -0.024 0.000 2.239 143 R HA 0.380 4.719 4.340 -0.000 0.000 0.332 143 R C 0.374 176.607 176.300 -0.111 0.000 0.988 143 R CA -0.316 55.647 56.100 -0.228 0.000 0.859 143 R CB 0.590 30.750 30.300 -0.234 0.000 1.148 143 R HN 0.606 nan 8.270 nan 0.000 0.482 144 L N 1.421 122.589 121.223 -0.092 0.000 2.179 144 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 144 L C 0.748 177.582 176.870 -0.061 0.000 1.096 144 L CA 0.703 55.515 54.840 -0.046 0.000 0.779 144 L CB 0.127 42.170 42.059 -0.027 0.000 0.922 144 L HN 0.649 nan 8.230 nan 0.000 0.443 145 A N -1.379 121.390 122.820 -0.086 0.000 2.597 145 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 145 A C -1.320 176.207 177.584 -0.096 0.000 1.057 145 A CA -0.472 51.523 52.037 -0.070 0.000 0.674 145 A CB 1.027 20.000 19.000 -0.045 0.000 1.278 145 A HN 0.193 nan 8.150 nan 0.000 0.416 146 c N -0.954 117.599 118.600 -0.079 0.000 3.306 146 c HA 1.034 5.604 4.570 -0.000 0.000 0.335 146 c C 0.083 174.140 174.090 -0.055 0.000 1.382 146 c CA -0.011 56.265 56.329 -0.088 0.000 1.254 146 c CB 1.198 43.624 42.510 -0.139 0.000 1.555 146 c HN 2.499 nan 8.230 nan 0.000 0.463 147 G N -0.181 108.589 108.800 -0.050 0.000 2.684 147 G HA2 0.689 4.649 3.960 -0.000 0.000 0.290 147 G HA3 0.689 4.649 3.960 -0.000 0.000 0.290 147 G C -1.817 173.060 174.900 -0.039 0.000 1.425 147 G CA -0.569 44.512 45.100 -0.032 0.000 0.822 147 G HN 1.248 nan 8.290 nan 0.000 0.482 148 V N 0.770 120.661 119.914 -0.038 0.000 2.472 148 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 148 V C 0.155 176.210 176.094 -0.064 0.000 1.037 148 V CA -0.534 61.734 62.300 -0.054 0.000 0.908 148 V CB 1.589 33.385 31.823 -0.045 0.000 0.985 148 V HN 0.574 nan 8.190 nan 0.000 0.454 149 I N 4.415 124.915 120.570 -0.116 0.000 2.347 149 I HA 0.340 4.510 4.170 -0.000 0.000 0.294 149 I C 1.067 177.099 176.117 -0.142 0.000 1.090 149 I CA 0.685 61.881 61.300 -0.174 0.000 1.314 149 I CB 0.456 38.235 38.000 -0.368 0.000 1.423 149 I HN 0.741 nan 8.210 nan 0.000 0.503 150 G N 6.478 115.227 108.800 -0.086 0.000 2.462 150 G HA2 0.615 4.574 3.960 -0.000 0.000 0.319 150 G HA3 0.615 4.574 3.960 -0.000 0.000 0.319 150 G C -0.317 174.548 174.900 -0.060 0.000 1.171 150 G CA -0.730 44.331 45.100 -0.064 0.000 0.920 150 G HN 0.464 nan 8.290 nan 0.000 0.499 151 I N 1.555 122.098 120.570 -0.045 0.000 2.379 151 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 151 I C 0.954 177.066 176.117 -0.008 0.000 1.063 151 I CA -0.006 61.276 61.300 -0.029 0.000 1.351 151 I CB 1.009 38.994 38.000 -0.024 0.000 1.410 151 I HN 0.500 nan 8.210 nan 0.000 0.505 152 A N 6.471 129.295 122.820 0.008 0.000 2.269 152 A HA 0.460 4.780 4.320 -0.000 0.000 0.327 152 A C -0.146 177.455 177.584 0.029 0.000 1.112 152 A CA -0.481 51.569 52.037 0.020 0.000 0.865 152 A CB 0.986 20.004 19.000 0.031 0.000 1.227 152 A HN 0.711 nan 8.150 nan 0.000 0.498 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481