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 3g7g_1_G DATA FIRST_RESID 9 DATA SEQUENCE MNYEEVFSIT ITVDKPILIG QDDIVGRRQL IPIISGKVSG NNFNGKVLPG DATA SEQUENCE GIDSQIVRPD GKCELSARYA IRLDDGAAIY IENNGIRTVP DEYIEAVKSG DATA SEQUENCE XXXXPNAYYF RTIPTFETYS PKYKWMMNHI FVCCASRLPE NVLLKFYKIS 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.322 176.300 0.037 0.000 1.140 9 M CA 0.000 55.324 55.300 0.040 0.000 0.988 9 M CB 0.000 32.630 32.600 0.050 0.000 1.302 10 N N 2.755 121.468 118.700 0.020 0.000 2.381 10 N HA 0.811 5.550 4.740 -0.000 0.000 0.294 10 N C -1.760 173.766 175.510 0.027 0.000 1.216 10 N CA -0.217 52.796 53.050 -0.060 0.000 0.803 10 N CB 2.305 40.727 38.487 -0.108 0.000 1.372 10 N HN 0.647 nan 8.380 nan 0.000 0.500 11 Y N -1.697 118.599 120.300 -0.006 0.000 2.615 11 Y HA 0.593 5.142 4.550 -0.000 0.000 0.341 11 Y C -1.180 174.763 175.900 0.072 0.000 1.089 11 Y CA -1.056 57.058 58.100 0.023 0.000 1.049 11 Y CB 1.270 39.732 38.460 0.003 0.000 1.296 11 Y HN 0.382 nan 8.280 nan 0.000 0.470 12 E N 0.458 120.839 120.200 0.302 0.000 2.308 12 E HA 0.259 4.609 4.350 -0.000 0.000 0.275 12 E C -1.592 175.210 176.600 0.336 0.000 0.890 12 E CA -0.984 55.561 56.400 0.242 0.000 0.754 12 E CB 2.773 32.502 29.700 0.050 0.000 1.207 12 E HN 0.827 nan 8.360 nan 0.000 0.426 13 E N 1.669 122.035 120.200 0.276 0.000 2.384 13 E HA 0.105 4.455 4.350 -0.000 0.000 0.266 13 E C 0.532 177.133 176.600 0.001 0.000 1.012 13 E CA -0.008 56.362 56.400 -0.050 0.000 0.901 13 E CB 1.112 30.765 29.700 -0.078 0.000 0.967 13 E HN 0.524 nan 8.360 nan 0.000 0.435 14 V N 2.277 122.173 119.914 -0.030 0.000 3.090 14 V HA 0.380 4.500 4.120 -0.000 0.000 0.237 14 V C 0.137 176.306 176.094 0.125 0.000 1.209 14 V CA 0.421 62.786 62.300 0.110 0.000 1.209 14 V CB -0.454 31.557 31.823 0.313 0.000 0.971 14 V HN 0.635 nan 8.190 nan 0.000 0.477 15 F N -1.679 118.156 119.950 -0.190 0.000 2.858 15 F HA 0.848 5.375 4.527 -0.000 0.000 0.319 15 F C -1.010 174.796 175.800 0.011 0.000 1.166 15 F CA -0.704 57.205 58.000 -0.151 0.000 0.899 15 F CB 0.971 39.748 39.000 -0.372 0.000 1.332 15 F HN -0.133 nan 8.300 nan 0.000 0.461 16 S N 0.790 116.608 115.700 0.197 0.000 2.599 16 S HA 0.848 5.318 4.470 -0.000 0.000 0.294 16 S C -1.151 173.643 174.600 0.322 0.000 1.094 16 S CA -0.780 57.514 58.200 0.157 0.000 0.931 16 S CB 1.783 65.034 63.200 0.085 0.000 1.093 16 S HN 0.572 nan 8.310 nan 0.000 0.488 17 I N 1.610 122.355 120.570 0.291 0.000 2.498 17 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 17 I C -0.647 175.546 176.117 0.127 0.000 1.032 17 I CA -0.546 60.908 61.300 0.256 0.000 1.073 17 I CB 2.388 40.597 38.000 0.348 0.000 1.251 17 I HN 0.397 nan 8.210 nan 0.000 0.426 18 T N 6.699 121.305 114.554 0.088 0.000 2.756 18 T HA 0.596 4.945 4.350 -0.000 0.000 0.290 18 T C -0.223 174.490 174.700 0.022 0.000 0.985 18 T CA -0.213 61.911 62.100 0.041 0.000 0.955 18 T CB 0.705 69.594 68.868 0.036 0.000 0.930 18 T HN 0.256 nan 8.240 nan 0.000 0.451 19 I N 2.558 123.125 120.570 -0.006 0.000 2.412 19 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 19 I C 0.360 176.458 176.117 -0.031 0.000 0.987 19 I CA -0.524 60.752 61.300 -0.040 0.000 1.180 19 I CB 1.946 39.884 38.000 -0.103 0.000 1.340 19 I HN 0.463 nan 8.210 nan 0.000 0.455 20 T N 5.832 120.368 114.554 -0.031 0.000 2.771 20 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 20 T C -0.303 174.379 174.700 -0.030 0.000 0.982 20 T CA -0.532 61.556 62.100 -0.021 0.000 0.978 20 T CB 1.192 70.053 68.868 -0.011 0.000 0.930 20 T HN 0.381 nan 8.240 nan 0.000 0.447 21 V N 0.671 120.571 119.914 -0.024 0.000 2.881 21 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 21 V C -0.050 176.036 176.094 -0.013 0.000 1.070 21 V CA -1.045 61.240 62.300 -0.025 0.000 0.976 21 V CB 1.922 33.728 31.823 -0.027 0.000 1.038 21 V HN 0.617 nan 8.190 nan 0.000 0.446 22 D N 0.845 121.239 120.400 -0.011 0.000 2.478 22 D HA 0.328 4.968 4.640 -0.000 0.000 0.269 22 D C -0.035 176.263 176.300 -0.003 0.000 1.232 22 D CA -0.452 53.545 54.000 -0.005 0.000 1.059 22 D CB 1.190 41.988 40.800 -0.002 0.000 1.104 22 D HN 0.648 nan 8.370 nan 0.000 0.566 23 K N 0.487 120.887 120.400 -0.000 0.000 2.258 23 K HA 0.239 4.559 4.320 -0.000 0.000 0.264 23 K C -2.122 174.478 176.600 0.000 0.000 1.007 23 K CA -1.056 55.232 56.287 0.001 0.000 0.941 23 K CB 0.310 32.812 32.500 0.003 0.000 0.966 23 K HN 0.216 nan 8.250 nan 0.000 0.480 24 P HA 0.091 nan 4.420 nan 0.000 0.275 24 P C -0.708 176.593 177.300 0.003 0.000 1.227 24 P CA -0.063 63.037 63.100 -0.000 0.000 0.781 24 P CB 0.384 32.082 31.700 -0.002 0.000 0.906 25 I N 3.295 123.867 120.570 0.004 0.000 2.363 25 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 25 I C 0.469 176.589 176.117 0.006 0.000 1.075 25 I CA -0.621 60.683 61.300 0.006 0.000 1.333 25 I CB 0.167 38.171 38.000 0.008 0.000 1.415 25 I HN 0.200 nan 8.210 nan 0.000 0.502 26 L N 8.427 129.653 121.223 0.005 0.000 2.360 26 L HA 0.235 4.574 4.340 -0.000 0.000 0.276 26 L C 0.614 177.488 176.870 0.006 0.000 1.121 26 L CA 0.583 55.426 54.840 0.005 0.000 0.845 26 L CB 0.455 42.517 42.059 0.005 0.000 1.143 26 L HN 0.465 nan 8.230 nan 0.000 0.452 27 I N 3.410 123.984 120.570 0.006 0.000 2.681 27 I HA 0.437 4.607 4.170 -0.000 0.000 0.247 27 I C 1.104 177.224 176.117 0.006 0.000 1.091 27 I CA 0.889 62.193 61.300 0.007 0.000 1.442 27 I CB -1.304 36.701 38.000 0.008 0.000 1.219 27 I HN 0.687 nan 8.210 nan 0.000 0.451 28 G N 0.047 108.850 108.800 0.006 0.000 2.441 28 G HA2 0.493 4.452 3.960 -0.000 0.000 0.294 28 G HA3 0.493 4.452 3.960 -0.000 0.000 0.294 28 G C -1.696 173.207 174.900 0.005 0.000 1.393 28 G CA -0.365 44.738 45.100 0.005 0.000 0.796 28 G HN 0.138 nan 8.290 nan 0.000 0.494 29 Q N -0.362 119.441 119.800 0.005 0.000 2.386 29 Q HA 0.517 4.857 4.340 -0.000 0.000 0.274 29 Q C -2.051 173.952 176.000 0.004 0.000 1.011 29 Q CA -0.686 55.120 55.803 0.005 0.000 0.867 29 Q CB 2.626 31.367 28.738 0.005 0.000 1.409 29 Q HN 0.867 nan 8.270 nan 0.000 0.395 30 D N 0.745 121.148 120.400 0.004 0.000 2.768 30 D HA 0.121 4.761 4.640 -0.000 0.000 0.327 30 D C -0.417 175.886 176.300 0.004 0.000 1.302 30 D CA -0.373 53.629 54.000 0.004 0.000 0.897 30 D CB 0.269 41.071 40.800 0.004 0.000 1.420 30 D HN 0.549 nan 8.370 nan 0.000 0.494 31 D N -0.642 119.760 120.400 0.003 0.000 2.325 31 D HA 0.131 4.771 4.640 -0.000 0.000 0.225 31 D C 1.066 177.368 176.300 0.003 0.000 1.096 31 D CA 0.008 54.010 54.000 0.003 0.000 0.844 31 D CB 0.105 40.906 40.800 0.002 0.000 0.925 31 D HN 0.460 nan 8.370 nan 0.000 0.513 32 I N 0.029 120.601 120.570 0.004 0.000 3.132 32 I HA -0.089 4.080 4.170 -0.000 0.000 0.255 32 I C 2.380 178.500 176.117 0.005 0.000 1.118 32 I CA 0.319 61.621 61.300 0.004 0.000 1.463 32 I CB 0.174 38.176 38.000 0.004 0.000 1.356 32 I HN -0.043 nan 8.210 nan 0.000 0.463 33 V N -1.060 118.857 119.914 0.005 0.000 2.725 33 V HA 0.544 4.664 4.120 -0.000 0.000 0.247 33 V C 1.076 177.174 176.094 0.006 0.000 1.058 33 V CA 0.689 62.992 62.300 0.006 0.000 1.080 33 V CB -0.895 30.931 31.823 0.006 0.000 0.713 33 V HN 0.579 nan 8.190 nan 0.000 0.465 34 G N 0.543 109.346 108.800 0.006 0.000 2.447 34 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 34 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 34 G C -0.408 174.495 174.900 0.005 0.000 1.261 34 G CA -0.130 44.973 45.100 0.006 0.000 1.000 34 G HN 0.708 nan 8.290 nan 0.000 0.515 35 R N 0.368 120.871 120.500 0.005 0.000 2.246 35 R HA 0.609 4.949 4.340 -0.000 0.000 0.332 35 R C 0.025 176.327 176.300 0.003 0.000 0.974 35 R CA -0.790 55.313 56.100 0.004 0.000 0.837 35 R CB 0.835 31.138 30.300 0.004 0.000 1.145 35 R HN 0.644 nan 8.270 nan 0.000 0.467 36 R N 3.418 123.920 120.500 0.004 0.000 2.312 36 R HA 0.203 4.542 4.340 -0.000 0.000 0.311 36 R C -1.217 175.086 176.300 0.004 0.000 1.004 36 R CA -0.141 55.962 56.100 0.005 0.000 0.902 36 R CB 0.965 31.269 30.300 0.007 0.000 1.073 36 R HN 0.760 nan 8.270 nan 0.000 0.457 37 Q N 3.857 123.659 119.800 0.004 0.000 2.462 37 Q HA 0.426 4.766 4.340 -0.000 0.000 0.285 37 Q C -1.439 174.565 176.000 0.007 0.000 1.035 37 Q CA -1.032 54.773 55.803 0.004 0.000 0.799 37 Q CB 1.676 30.414 28.738 0.000 0.000 1.452 37 Q HN 0.449 nan 8.270 nan 0.000 0.404 38 L N 2.221 123.450 121.223 0.009 0.000 2.296 38 L HA 0.569 4.908 4.340 -0.000 0.000 0.286 38 L C -0.491 176.385 176.870 0.010 0.000 1.023 38 L CA -0.944 53.904 54.840 0.014 0.000 0.812 38 L CB 1.373 43.443 42.059 0.018 0.000 1.223 38 L HN 0.589 nan 8.230 nan 0.000 0.421 39 I N 4.703 125.279 120.570 0.010 0.000 2.371 39 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 39 I C -2.287 173.833 176.117 0.004 0.000 1.031 39 I CA -1.903 59.398 61.300 0.002 0.000 1.180 39 I CB 1.574 39.571 38.000 -0.006 0.000 1.336 39 I HN 0.220 nan 8.210 nan 0.000 0.467 40 P HA 0.200 nan 4.420 nan 0.000 0.271 40 P C -0.223 177.069 177.300 -0.013 0.000 1.220 40 P CA 0.066 63.168 63.100 0.004 0.000 0.768 40 P CB 0.593 32.297 31.700 0.006 0.000 0.848 41 I N 4.713 125.269 120.570 -0.023 0.000 2.322 41 I HA 0.064 4.234 4.170 -0.000 0.000 0.292 41 I C 1.596 177.695 176.117 -0.029 0.000 1.060 41 I CA -0.452 60.814 61.300 -0.056 0.000 1.309 41 I CB 0.588 38.516 38.000 -0.121 0.000 1.415 41 I HN 0.284 nan 8.210 nan 0.000 0.492 42 I N 3.825 124.380 120.570 -0.026 0.000 2.193 42 I HA -0.077 4.093 4.170 -0.000 0.000 0.240 42 I C 1.180 177.290 176.117 -0.011 0.000 1.084 42 I CA 1.283 62.575 61.300 -0.012 0.000 1.365 42 I CB -0.796 37.199 38.000 -0.009 0.000 1.064 42 I HN 0.727 nan 8.210 nan 0.000 0.410 43 S N -1.340 114.349 115.700 -0.019 0.000 2.636 43 S HA 0.764 5.234 4.470 -0.000 0.000 0.268 43 S C -0.515 174.075 174.600 -0.017 0.000 1.159 43 S CA -0.183 58.011 58.200 -0.010 0.000 0.815 43 S CB 1.970 65.168 63.200 -0.002 0.000 1.130 43 S HN 0.448 nan 8.310 nan 0.000 0.471 44 G N 0.021 108.820 108.800 -0.000 0.000 2.655 44 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 44 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 44 G C -2.123 172.797 174.900 0.034 0.000 1.485 44 G CA -0.816 44.290 45.100 0.010 0.000 0.869 44 G HN 0.758 nan 8.290 nan 0.000 0.540 45 K N 1.480 121.909 120.400 0.048 0.000 2.339 45 K HA 0.638 4.958 4.320 -0.000 0.000 0.264 45 K C -0.604 176.057 176.600 0.102 0.000 0.986 45 K CA -0.584 55.738 56.287 0.059 0.000 0.866 45 K CB 1.697 34.226 32.500 0.048 0.000 1.103 45 K HN 0.268 nan 8.250 nan 0.000 0.441 46 V N 3.765 123.744 119.914 0.109 0.000 2.465 46 V HA 0.372 4.491 4.120 -0.000 0.000 0.279 46 V C -0.279 175.917 176.094 0.171 0.000 1.045 46 V CA -0.332 62.075 62.300 0.178 0.000 0.938 46 V CB 1.045 32.936 31.823 0.115 0.000 0.986 46 V HN 0.967 nan 8.190 nan 0.000 0.467 47 S N 2.850 118.696 115.700 0.243 0.000 2.556 47 S HA 0.985 5.455 4.470 -0.000 0.000 0.271 47 S C -0.508 174.247 174.600 0.257 0.000 1.135 47 S CA -0.093 58.227 58.200 0.201 0.000 0.858 47 S CB 2.235 65.513 63.200 0.131 0.000 1.114 47 S HN 1.655 nan 8.310 nan 0.000 0.468 48 G N 0.947 109.880 108.800 0.222 0.000 2.325 48 G HA2 0.312 4.271 3.960 -0.000 0.000 0.297 48 G HA3 0.312 4.271 3.960 -0.000 0.000 0.297 48 G C -1.927 173.087 174.900 0.190 0.000 1.448 48 G CA -1.170 44.061 45.100 0.218 0.000 0.838 48 G HN 0.845 nan 8.290 nan 0.000 0.579 49 N N 1.421 120.213 118.700 0.152 0.000 2.452 49 N HA 0.186 4.926 4.740 -0.000 0.000 0.266 49 N C 0.923 176.529 175.510 0.159 0.000 1.209 49 N CA 0.340 53.463 53.050 0.121 0.000 0.929 49 N CB 0.297 38.833 38.487 0.081 0.000 1.063 49 N HN 0.758 nan 8.380 nan 0.000 0.472 50 N N 2.002 120.778 118.700 0.127 0.000 2.721 50 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 50 N C -1.288 174.345 175.510 0.205 0.000 1.072 50 N CA 0.508 53.633 53.050 0.125 0.000 0.710 50 N CB -0.610 37.936 38.487 0.099 0.000 0.993 50 N HN 0.489 nan 8.380 nan 0.000 0.547 51 F N 0.903 120.870 119.950 0.029 0.000 3.020 51 F HA 0.377 4.904 4.527 -0.000 0.000 0.389 51 F C -1.128 174.630 175.800 -0.070 0.000 1.265 51 F CA -0.719 57.258 58.000 -0.038 0.000 1.195 51 F CB 0.304 39.283 39.000 -0.036 0.000 2.250 51 F HN -0.099 nan 8.300 nan 0.000 0.627 52 N N 1.725 120.395 118.700 -0.050 0.000 2.225 52 N HA 0.850 5.590 4.740 -0.000 0.000 0.298 52 N C -0.219 175.231 175.510 -0.101 0.000 1.076 52 N CA -0.397 52.644 53.050 -0.015 0.000 0.792 52 N CB 2.403 40.900 38.487 0.016 0.000 1.498 52 N HN 0.639 nan 8.380 nan 0.000 0.474 53 G N 0.443 109.209 108.800 -0.057 0.000 2.399 53 G HA2 0.256 4.215 3.960 -0.000 0.000 0.256 53 G HA3 0.256 4.215 3.960 -0.000 0.000 0.256 53 G C -1.890 172.993 174.900 -0.028 0.000 1.236 53 G CA -0.651 44.402 45.100 -0.077 0.000 0.914 53 G HN 0.644 nan 8.290 nan 0.000 0.482 54 K N -1.133 119.248 120.400 -0.032 0.000 2.480 54 K HA 0.784 5.104 4.320 -0.000 0.000 0.258 54 K C -1.079 175.534 176.600 0.021 0.000 0.990 54 K CA -0.910 55.378 56.287 0.003 0.000 0.857 54 K CB 2.324 34.822 32.500 -0.003 0.000 1.384 54 K HN 0.434 nan 8.250 nan 0.000 0.446 55 V N 2.687 122.628 119.914 0.045 0.000 2.583 55 V HA 0.171 4.291 4.120 -0.000 0.000 0.287 55 V C 0.417 176.546 176.094 0.058 0.000 1.051 55 V CA -0.610 61.737 62.300 0.078 0.000 1.010 55 V CB 0.620 32.475 31.823 0.053 0.000 0.988 55 V HN 0.559 nan 8.190 nan 0.000 0.478 56 L N 5.651 126.924 121.223 0.083 0.000 2.439 56 L HA 0.416 4.755 4.340 -0.000 0.000 0.259 56 L C -1.905 175.004 176.870 0.065 0.000 1.129 56 L CA -1.667 53.208 54.840 0.058 0.000 0.803 56 L CB 0.662 42.754 42.059 0.056 0.000 1.161 56 L HN 0.460 nan 8.230 nan 0.000 0.462 57 P HA 0.132 nan 4.420 nan 0.000 0.271 57 P C 0.405 177.743 177.300 0.063 0.000 1.233 57 P CA 0.284 63.408 63.100 0.041 0.000 0.789 57 P CB 0.512 32.225 31.700 0.022 0.000 0.951 58 G N -0.549 108.288 108.800 0.061 0.000 2.159 58 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.227 58 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.227 58 G C 0.530 175.496 174.900 0.111 0.000 0.986 58 G CA -0.302 44.842 45.100 0.072 0.000 0.651 58 G HN 0.886 nan 8.290 nan 0.000 0.523 59 G N 0.004 108.875 108.800 0.119 0.000 2.380 59 G HA2 0.564 4.524 3.960 -0.000 0.000 0.262 59 G HA3 0.564 4.524 3.960 -0.000 0.000 0.262 59 G C -0.232 174.726 174.900 0.097 0.000 1.243 59 G CA -0.089 45.103 45.100 0.153 0.000 0.865 59 G HN 0.528 nan 8.290 nan 0.000 0.513 60 I N 1.984 122.630 120.570 0.126 0.000 2.607 60 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 60 I C -1.419 174.757 176.117 0.098 0.000 1.129 60 I CA -0.886 60.464 61.300 0.083 0.000 1.042 60 I CB 2.296 40.340 38.000 0.072 0.000 1.242 60 I HN 0.377 nan 8.210 nan 0.000 0.421 61 D N 3.793 124.230 120.400 0.062 0.000 2.317 61 D HA 0.192 4.832 4.640 -0.000 0.000 0.234 61 D C -0.316 176.010 176.300 0.043 0.000 1.112 61 D CA 0.226 54.264 54.000 0.063 0.000 0.840 61 D CB 1.328 42.155 40.800 0.046 0.000 1.078 61 D HN 0.386 nan 8.370 nan 0.000 0.486 62 S N 3.521 119.249 115.700 0.046 0.000 2.430 62 S HA 0.322 4.792 4.470 -0.000 0.000 0.289 62 S C -0.525 174.088 174.600 0.022 0.000 1.143 62 S CA -0.540 57.679 58.200 0.032 0.000 1.067 62 S CB 0.310 63.531 63.200 0.035 0.000 0.964 62 S HN 0.412 nan 8.310 nan 0.000 0.485 63 Q N 3.337 123.143 119.800 0.010 0.000 2.365 63 Q HA 0.605 4.944 4.340 -0.000 0.000 0.269 63 Q C -1.199 174.799 176.000 -0.002 0.000 1.061 63 Q CA -0.602 55.200 55.803 -0.002 0.000 0.816 63 Q CB 2.703 31.428 28.738 -0.021 0.000 1.325 63 Q HN 0.742 nan 8.270 nan 0.000 0.446 64 I N 1.685 122.253 120.570 -0.003 0.000 2.478 64 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 64 I C -1.310 174.805 176.117 -0.004 0.000 1.042 64 I CA -0.904 60.395 61.300 -0.001 0.000 1.067 64 I CB 1.530 39.533 38.000 0.005 0.000 1.233 64 I HN 0.356 nan 8.210 nan 0.000 0.431 65 V N 7.868 127.780 119.914 -0.004 0.000 2.408 65 V HA 0.434 4.553 4.120 -0.000 0.000 0.267 65 V C 0.548 176.646 176.094 0.005 0.000 1.047 65 V CA -0.713 61.587 62.300 0.000 0.000 0.937 65 V CB 0.536 32.360 31.823 0.002 0.000 0.999 65 V HN 0.630 nan 8.190 nan 0.000 0.472 66 R N 5.660 126.165 120.500 0.008 0.000 2.707 66 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 66 R C -1.506 174.799 176.300 0.009 0.000 1.083 66 R CA -2.204 53.901 56.100 0.009 0.000 1.182 66 R CB -0.054 30.252 30.300 0.010 0.000 1.084 66 R HN 0.333 nan 8.270 nan 0.000 0.528 67 P HA -0.142 nan 4.420 nan 0.000 0.218 67 P C 0.443 177.748 177.300 0.008 0.000 1.148 67 P CA 1.295 64.399 63.100 0.007 0.000 0.822 67 P CB 0.081 31.785 31.700 0.005 0.000 0.784 68 D N -1.557 118.848 120.400 0.009 0.000 2.378 68 D HA 0.006 4.646 4.640 -0.000 0.000 0.227 68 D C 1.502 177.811 176.300 0.015 0.000 1.012 68 D CA 0.971 54.977 54.000 0.010 0.000 0.905 68 D CB -0.967 39.838 40.800 0.008 0.000 0.895 68 D HN 0.270 nan 8.370 nan 0.000 0.532 69 G N 0.359 109.169 108.800 0.017 0.000 2.234 69 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.235 69 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.235 69 G C 0.267 175.185 174.900 0.029 0.000 0.997 69 G CA 0.163 45.278 45.100 0.025 0.000 0.623 69 G HN 0.701 nan 8.290 nan 0.000 0.514 70 K N 0.582 120.998 120.400 0.026 0.000 2.401 70 K HA 0.424 4.744 4.320 -0.000 0.000 0.278 70 K C 0.181 176.791 176.600 0.017 0.000 1.018 70 K CA 0.077 56.382 56.287 0.030 0.000 0.981 70 K CB 0.433 32.951 32.500 0.029 0.000 0.933 70 K HN 0.355 nan 8.250 nan 0.000 0.477 71 C N 4.894 124.199 119.300 0.008 0.000 2.303 71 C HA 0.364 4.824 4.460 -0.000 0.000 0.326 71 C C -0.812 174.170 174.990 -0.013 0.000 1.285 71 C CA -0.463 58.542 59.018 -0.022 0.000 1.675 71 C CB -0.190 27.504 27.740 -0.076 0.000 2.289 71 C HN 0.913 nan 8.230 nan 0.000 0.512 72 E N 4.689 124.887 120.200 -0.004 0.000 2.151 72 E HA 0.593 4.943 4.350 -0.000 0.000 0.275 72 E C -1.230 175.375 176.600 0.008 0.000 0.936 72 E CA -0.301 56.106 56.400 0.012 0.000 0.777 72 E CB 1.435 31.145 29.700 0.017 0.000 1.108 72 E HN 0.549 nan 8.360 nan 0.000 0.401 73 L N 1.802 123.039 121.223 0.024 0.000 2.362 73 L HA 0.528 4.867 4.340 -0.000 0.000 0.271 73 L C -0.266 176.630 176.870 0.043 0.000 1.002 73 L CA -0.527 54.333 54.840 0.033 0.000 0.818 73 L CB 2.119 44.214 42.059 0.059 0.000 1.298 73 L HN 0.330 nan 8.230 nan 0.000 0.420 74 S N 1.477 117.204 115.700 0.044 0.000 2.775 74 S HA 0.834 5.304 4.470 -0.000 0.000 0.277 74 S C -0.961 173.678 174.600 0.064 0.000 1.156 74 S CA -0.378 57.847 58.200 0.042 0.000 1.081 74 S CB 0.843 64.060 63.200 0.029 0.000 1.054 74 S HN 0.761 nan 8.310 nan 0.000 0.482 75 A N 4.623 127.500 122.820 0.094 0.000 2.324 75 A HA 0.856 5.176 4.320 -0.000 0.000 0.330 75 A C -0.243 177.413 177.584 0.119 0.000 1.165 75 A CA -0.769 51.373 52.037 0.174 0.000 0.813 75 A CB 0.866 20.054 19.000 0.313 0.000 1.197 75 A HN 0.805 nan 8.150 nan 0.000 0.484 76 R N 1.135 121.733 120.500 0.164 0.000 2.451 76 R HA 0.584 4.924 4.340 -0.000 0.000 0.307 76 R C -1.639 174.801 176.300 0.232 0.000 0.965 76 R CA -0.319 55.814 56.100 0.055 0.000 0.865 76 R CB 1.455 31.844 30.300 0.148 0.000 1.174 76 R HN 0.861 nan 8.270 nan 0.000 0.455 77 Y N -0.764 119.542 120.300 0.010 0.000 2.725 77 Y HA 0.821 5.370 4.550 -0.000 0.000 0.333 77 Y C -1.719 174.248 175.900 0.111 0.000 1.242 77 Y CA -1.453 56.703 58.100 0.093 0.000 1.059 77 Y CB 1.152 39.651 38.460 0.065 0.000 1.306 77 Y HN 0.510 nan 8.280 nan 0.000 0.454 78 A N 1.605 124.597 122.820 0.286 0.000 2.413 78 A HA 0.881 5.200 4.320 -0.000 0.000 0.307 78 A C -1.105 176.590 177.584 0.185 0.000 1.087 78 A CA -0.788 51.367 52.037 0.198 0.000 0.750 78 A CB 1.202 20.334 19.000 0.220 0.000 1.296 78 A HN 1.134 nan 8.150 nan 0.000 0.423 79 I N -1.551 119.070 120.570 0.084 0.000 2.846 79 I HA 0.872 5.042 4.170 -0.000 0.000 0.307 79 I C -0.402 175.672 176.117 -0.072 0.000 1.053 79 I CA -1.039 60.273 61.300 0.021 0.000 1.050 79 I CB 2.135 40.129 38.000 -0.011 0.000 1.239 79 I HN 0.695 nan 8.210 nan 0.000 0.439 80 R N 4.552 124.995 120.500 -0.096 0.000 2.476 80 R HA 0.646 4.985 4.340 -0.000 0.000 0.305 80 R C -1.448 174.737 176.300 -0.192 0.000 0.965 80 R CA -0.563 55.451 56.100 -0.144 0.000 0.867 80 R CB 1.468 31.713 30.300 -0.092 0.000 1.176 80 R HN 0.788 nan 8.270 nan 0.000 0.447 81 L N 2.807 123.854 121.223 -0.294 0.000 2.475 81 L HA 0.159 4.499 4.340 -0.000 0.000 0.253 81 L C 1.173 177.930 176.870 -0.188 0.000 1.198 81 L CA -0.417 54.231 54.840 -0.320 0.000 0.814 81 L CB 0.800 42.556 42.059 -0.505 0.000 1.134 81 L HN 0.811 nan 8.230 nan 0.000 0.478 82 D N -0.556 119.754 120.400 -0.150 0.000 2.264 82 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 82 D C 0.987 177.246 176.300 -0.069 0.000 0.966 82 D CA 0.784 54.731 54.000 -0.088 0.000 0.864 82 D CB -0.376 40.388 40.800 -0.061 0.000 0.933 82 D HN 0.621 nan 8.370 nan 0.000 0.499 83 D N -0.637 119.720 120.400 -0.073 0.000 2.336 83 D HA 0.110 4.750 4.640 -0.000 0.000 0.229 83 D C 1.713 177.992 176.300 -0.036 0.000 1.061 83 D CA 0.620 54.600 54.000 -0.033 0.000 0.875 83 D CB -0.354 40.452 40.800 0.010 0.000 0.904 83 D HN 0.361 nan 8.370 nan 0.000 0.525 84 G N -0.434 108.323 108.800 -0.071 0.000 2.199 84 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.254 84 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.254 84 G C 0.542 175.389 174.900 -0.089 0.000 0.982 84 G CA 0.233 45.292 45.100 -0.069 0.000 0.632 84 G HN 0.871 nan 8.290 nan 0.000 0.529 85 A N 0.161 122.906 122.820 -0.124 0.000 2.425 85 A HA 0.820 5.140 4.320 -0.000 0.000 0.249 85 A C 0.700 178.125 177.584 -0.265 0.000 1.084 85 A CA 1.082 53.011 52.037 -0.180 0.000 0.781 85 A CB 0.685 19.518 19.000 -0.278 0.000 1.019 85 A HN 2.068 nan 8.150 nan 0.000 0.490 86 A N 1.916 124.651 122.820 -0.140 0.000 2.324 86 A HA 0.731 5.051 4.320 -0.000 0.000 0.330 86 A C -0.546 177.033 177.584 -0.009 0.000 1.165 86 A CA -0.434 51.561 52.037 -0.070 0.000 0.813 86 A CB 0.400 19.392 19.000 -0.015 0.000 1.197 86 A HN 0.748 nan 8.150 nan 0.000 0.484 87 I N 1.808 122.344 120.570 -0.058 0.000 2.478 87 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 87 I C -1.074 175.106 176.117 0.105 0.000 1.042 87 I CA -0.392 60.873 61.300 -0.059 0.000 1.067 87 I CB 1.780 39.611 38.000 -0.282 0.000 1.233 87 I HN 0.700 nan 8.210 nan 0.000 0.431 88 Y N 7.669 128.005 120.300 0.059 0.000 2.316 88 Y HA 0.679 5.229 4.550 -0.000 0.000 0.331 88 Y C -0.704 175.166 175.900 -0.050 0.000 1.083 88 Y CA -0.726 57.389 58.100 0.025 0.000 1.206 88 Y CB 0.766 39.287 38.460 0.102 0.000 1.195 88 Y HN 0.368 nan 8.280 nan 0.000 0.497 89 I N 6.036 126.150 120.570 -0.761 0.000 2.465 89 I HA 0.311 4.480 4.170 -0.000 0.000 0.291 89 I C -0.795 174.722 176.117 -1.000 0.000 1.014 89 I CA -0.833 59.987 61.300 -0.799 0.000 1.093 89 I CB 1.957 39.496 38.000 -0.769 0.000 1.267 89 I HN 0.587 nan 8.210 nan 0.000 0.431 90 E N 5.569 125.337 120.200 -0.721 0.000 2.155 90 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 90 E C -1.143 175.268 176.600 -0.316 0.000 0.886 90 E CA -0.614 55.514 56.400 -0.455 0.000 0.752 90 E CB 1.152 30.673 29.700 -0.298 0.000 1.133 90 E HN 0.431 nan 8.360 nan 0.000 0.414 91 N N 3.822 122.411 118.700 -0.186 0.000 2.476 91 N HA 0.277 5.017 4.740 -0.000 0.000 0.257 91 N C -1.767 173.725 175.510 -0.029 0.000 0.970 91 N CA -0.468 52.527 53.050 -0.092 0.000 0.938 91 N CB 0.880 39.388 38.487 0.035 0.000 1.144 91 N HN 0.479 nan 8.380 nan 0.000 0.500 92 N N 1.183 119.858 118.700 -0.042 0.000 2.407 92 N HA 0.747 5.487 4.740 -0.000 0.000 0.277 92 N C -0.199 175.316 175.510 0.007 0.000 0.995 92 N CA -0.669 52.377 53.050 -0.007 0.000 0.903 92 N CB 1.959 40.438 38.487 -0.014 0.000 1.218 92 N HN 0.537 nan 8.380 nan 0.000 0.487 93 G N 0.889 109.714 108.800 0.042 0.000 2.650 93 G HA2 0.611 4.571 3.960 -0.000 0.000 0.310 93 G HA3 0.611 4.571 3.960 -0.000 0.000 0.310 93 G C -1.609 173.349 174.900 0.096 0.000 1.270 93 G CA -0.658 44.481 45.100 0.065 0.000 0.810 93 G HN 0.530 nan 8.290 nan 0.000 0.493 94 I N -2.377 118.276 120.570 0.138 0.000 2.769 94 I HA 0.878 5.048 4.170 -0.000 0.000 0.298 94 I C -1.158 175.051 176.117 0.152 0.000 1.128 94 I CA -1.221 60.158 61.300 0.132 0.000 1.031 94 I CB 2.697 40.793 38.000 0.159 0.000 1.235 94 I HN 0.562 nan 8.210 nan 0.000 0.423 95 R N 3.673 124.181 120.500 0.014 0.000 2.473 95 R HA 0.569 4.909 4.340 -0.000 0.000 0.303 95 R C -1.039 175.302 176.300 0.069 0.000 1.002 95 R CA -0.161 55.892 56.100 -0.079 0.000 0.884 95 R CB 1.748 31.670 30.300 -0.631 0.000 1.173 95 R HN 0.973 nan 8.270 nan 0.000 0.464 96 T N 0.441 115.119 114.554 0.206 0.000 2.912 96 T HA 0.674 5.023 4.350 -0.000 0.000 0.288 96 T C -0.098 174.711 174.700 0.182 0.000 1.030 96 T CA -0.675 61.528 62.100 0.172 0.000 1.020 96 T CB 1.802 70.755 68.868 0.142 0.000 1.056 96 T HN 0.316 nan 8.240 nan 0.000 0.480 97 V N -1.043 118.928 119.914 0.096 0.000 2.962 97 V HA 0.844 4.963 4.120 -0.000 0.000 0.313 97 V C -2.706 173.431 176.094 0.070 0.000 1.099 97 V CA -2.555 59.756 62.300 0.018 0.000 0.971 97 V CB 1.031 32.804 31.823 -0.083 0.000 1.028 97 V HN 0.895 nan 8.190 nan 0.000 0.430 98 P HA 0.249 nan 4.420 nan 0.000 0.272 98 P C -0.026 177.351 177.300 0.129 0.000 1.254 98 P CA 0.064 63.240 63.100 0.126 0.000 0.795 98 P CB 0.610 32.404 31.700 0.157 0.000 1.022 99 D N -0.207 120.223 120.400 0.050 0.000 2.123 99 D HA -0.191 4.448 4.640 -0.000 0.000 0.196 99 D C 1.760 178.041 176.300 -0.033 0.000 0.992 99 D CA 1.366 55.371 54.000 0.009 0.000 0.833 99 D CB -0.159 40.635 40.800 -0.011 0.000 0.954 99 D HN 0.588 nan 8.370 nan 0.000 0.455 100 E N 0.283 120.410 120.200 -0.122 0.000 2.347 100 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 100 E C 1.046 177.478 176.600 -0.280 0.000 1.008 100 E CA 0.841 57.099 56.400 -0.237 0.000 0.852 100 E CB -0.471 29.018 29.700 -0.353 0.000 0.783 100 E HN 0.469 nan 8.360 nan 0.000 0.505 101 Y N 0.724 120.989 120.300 -0.057 0.000 2.511 101 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 101 Y C 2.260 178.128 175.900 -0.053 0.000 1.157 101 Y CA -0.167 57.889 58.100 -0.073 0.000 1.300 101 Y CB 0.028 38.411 38.460 -0.129 0.000 1.052 101 Y HN -0.034 nan 8.280 nan 0.000 0.529 102 I N 0.244 120.860 120.570 0.077 0.000 2.127 102 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 102 I C 1.975 178.114 176.117 0.037 0.000 1.075 102 I CA 1.596 62.927 61.300 0.051 0.000 1.334 102 I CB -0.727 37.289 38.000 0.026 0.000 1.040 102 I HN 0.261 nan 8.210 nan 0.000 0.405 103 E N 0.694 120.905 120.200 0.019 0.000 2.208 103 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 103 E C 2.255 178.868 176.600 0.023 0.000 0.988 103 E CA 1.045 57.453 56.400 0.013 0.000 0.828 103 E CB -0.192 29.506 29.700 -0.003 0.000 0.763 103 E HN 0.463 nan 8.360 nan 0.000 0.478 104 A N 1.040 123.884 122.820 0.039 0.000 1.858 104 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 104 A C 2.573 180.189 177.584 0.052 0.000 1.190 104 A CA 1.555 53.624 52.037 0.053 0.000 0.617 104 A CB -0.788 18.269 19.000 0.095 0.000 0.827 104 A HN 0.142 nan 8.150 nan 0.000 0.443 105 V N 0.720 120.670 119.914 0.061 0.000 2.469 105 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 105 V C 0.923 177.039 176.094 0.037 0.000 1.064 105 V CA 2.047 64.382 62.300 0.058 0.000 1.066 105 V CB -0.944 30.919 31.823 0.067 0.000 0.667 105 V HN 0.718 nan 8.190 nan 0.000 0.461 106 K N 0.231 120.649 120.400 0.030 0.000 2.478 106 K HA 0.434 4.754 4.320 -0.000 0.000 0.236 106 K C 0.648 177.259 176.600 0.017 0.000 1.021 106 K CA 0.307 56.606 56.287 0.020 0.000 1.010 106 K CB 1.444 33.954 32.500 0.016 0.000 1.331 106 K HN 0.254 nan 8.250 nan 0.000 0.470 107 S N 1.834 117.544 115.700 0.017 0.000 2.346 107 S HA 0.128 4.597 4.470 -0.000 0.000 0.204 107 S C 1.137 175.747 174.600 0.017 0.000 1.008 107 S CA 0.310 58.519 58.200 0.015 0.000 0.925 107 S CB -0.446 62.761 63.200 0.012 0.000 0.903 107 S HN 0.536 nan 8.310 nan 0.000 0.537 114 N N 0.330 119.025 118.700 -0.008 0.000 2.453 114 N HA -0.065 4.674 4.740 -0.000 0.000 0.183 114 N C 1.387 176.866 175.510 -0.053 0.000 1.041 114 N CA 1.156 54.205 53.050 -0.001 0.000 0.900 114 N CB 0.178 38.665 38.487 -0.001 0.000 0.961 114 N HN 0.281 nan 8.380 nan 0.000 0.443 115 A N 0.058 122.737 122.820 -0.235 0.000 2.014 115 A HA -0.060 4.259 4.320 -0.000 0.000 0.218 115 A C 0.324 177.799 177.584 -0.181 0.000 1.163 115 A CA 0.558 52.402 52.037 -0.323 0.000 0.652 115 A CB -0.379 18.108 19.000 -0.856 0.000 0.808 115 A HN 0.264 nan 8.150 nan 0.000 0.449 116 Y N -1.496 118.747 120.300 -0.094 0.000 2.411 116 Y HA 0.271 4.821 4.550 -0.000 0.000 0.333 116 Y C 0.138 176.090 175.900 0.087 0.000 1.186 116 Y CA -0.081 58.007 58.100 -0.020 0.000 1.381 116 Y CB 0.038 38.485 38.460 -0.022 0.000 1.273 116 Y HN 0.312 nan 8.280 nan 0.000 0.546 117 Y N 5.210 125.621 120.300 0.186 0.000 2.383 117 Y HA 0.330 4.880 4.550 -0.000 0.000 0.344 117 Y C -1.298 174.734 175.900 0.219 0.000 0.986 117 Y CA -1.285 56.904 58.100 0.148 0.000 1.175 117 Y CB 0.136 38.646 38.460 0.084 0.000 1.152 117 Y HN 0.567 nan 8.280 nan 0.000 0.511 118 F N 8.320 128.010 119.950 -0.433 0.000 2.716 118 F HA 0.557 5.084 4.527 -0.000 0.000 0.354 118 F C -1.327 174.179 175.800 -0.490 0.000 1.168 118 F CA -0.922 56.853 58.000 -0.375 0.000 1.045 118 F CB 0.370 39.194 39.000 -0.293 0.000 1.311 118 F HN 0.437 nan 8.300 nan 0.000 0.477 119 R N 2.835 123.155 120.500 -0.300 0.000 2.725 119 R HA 0.533 4.873 4.340 -0.000 0.000 0.277 119 R C -0.732 175.473 176.300 -0.158 0.000 0.987 119 R CA -0.643 55.240 56.100 -0.363 0.000 0.901 119 R CB 2.027 32.069 30.300 -0.430 0.000 1.207 119 R HN 0.698 nan 8.270 nan 0.000 0.463 120 T N -1.589 112.845 114.554 -0.200 0.000 2.883 120 T HA 0.625 4.975 4.350 -0.000 0.000 0.296 120 T C -0.595 174.040 174.700 -0.108 0.000 1.117 120 T CA -0.762 61.264 62.100 -0.123 0.000 1.006 120 T CB 1.392 70.168 68.868 -0.153 0.000 1.191 120 T HN 0.223 nan 8.240 nan 0.000 0.508 121 I N 3.130 123.661 120.570 -0.065 0.000 2.382 121 I HA 0.446 4.615 4.170 -0.000 0.000 0.285 121 I C -2.489 173.572 176.117 -0.094 0.000 1.007 121 I CA -2.879 58.395 61.300 -0.043 0.000 1.142 121 I CB 1.250 39.244 38.000 -0.011 0.000 1.289 121 I HN 0.520 nan 8.210 nan 0.000 0.453 122 P HA 0.346 nan 4.420 nan 0.000 0.288 122 P C -0.616 176.377 177.300 -0.511 0.000 1.267 122 P CA -0.277 62.610 63.100 -0.356 0.000 0.815 122 P CB 1.237 32.718 31.700 -0.364 0.000 0.989 123 T N 3.124 117.324 114.554 -0.589 0.000 2.807 123 T HA 0.588 4.938 4.350 -0.000 0.000 0.279 123 T C -0.495 173.805 174.700 -0.666 0.000 0.993 123 T CA -0.000 61.817 62.100 -0.471 0.000 0.970 123 T CB 0.249 68.978 68.868 -0.231 0.000 0.950 123 T HN 0.108 nan 8.240 nan 0.000 0.441 124 F N 1.411 121.248 119.950 -0.189 0.000 2.492 124 F HA 0.574 5.101 4.527 -0.000 0.000 0.327 124 F C 0.609 176.300 175.800 -0.182 0.000 1.079 124 F CA -1.221 56.629 58.000 -0.251 0.000 0.967 124 F CB 1.620 40.407 39.000 -0.355 0.000 1.169 124 F HN 0.458 nan 8.300 nan 0.000 0.472 125 E N 1.242 121.462 120.200 0.033 0.000 2.218 125 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 125 E C -1.358 174.982 176.600 -0.432 0.000 0.879 125 E CA -0.543 55.792 56.400 -0.109 0.000 0.762 125 E CB 1.526 31.279 29.700 0.088 0.000 1.166 125 E HN 0.760 nan 8.360 nan 0.000 0.415 126 T N 0.641 114.812 114.554 -0.638 0.000 2.916 126 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 126 T C -0.330 173.823 174.700 -0.911 0.000 1.064 126 T CA -0.574 61.086 62.100 -0.733 0.000 1.011 126 T CB 0.770 69.457 68.868 -0.302 0.000 1.152 126 T HN 0.432 nan 8.240 nan 0.000 0.510 127 Y N 0.379 120.681 120.300 0.004 0.000 2.707 127 Y HA 0.520 5.070 4.550 -0.000 0.000 0.249 127 Y C 0.844 176.768 175.900 0.040 0.000 1.166 127 Y CA -0.747 57.361 58.100 0.013 0.000 1.184 127 Y CB 0.374 38.826 38.460 -0.013 0.000 1.240 127 Y HN 0.966 nan 8.280 nan 0.000 0.547 128 S N -2.555 113.224 115.700 0.132 0.000 2.550 128 S HA 0.429 4.898 4.470 -0.000 0.000 0.270 128 S C -2.756 171.908 174.600 0.106 0.000 1.145 128 S CA -1.409 56.873 58.200 0.135 0.000 0.852 128 S CB 2.456 65.764 63.200 0.179 0.000 1.119 128 S HN -0.237 nan 8.310 nan 0.000 0.465 129 P HA -0.075 nan 4.420 nan 0.000 0.218 129 P C 1.322 178.645 177.300 0.038 0.000 1.148 129 P CA 1.086 64.218 63.100 0.054 0.000 0.822 129 P CB 0.098 31.821 31.700 0.039 0.000 0.784 130 K N -1.267 119.115 120.400 -0.031 0.000 2.218 130 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 130 K C 0.765 177.185 176.600 -0.299 0.000 1.046 130 K CA 1.461 57.617 56.287 -0.218 0.000 0.933 130 K CB -0.224 32.037 32.500 -0.400 0.000 0.728 130 K HN 0.195 nan 8.250 nan 0.000 0.454 131 Y N -0.735 119.617 120.300 0.085 0.000 2.500 131 Y HA 0.194 4.744 4.550 -0.000 0.000 0.246 131 Y C 1.204 176.962 175.900 -0.237 0.000 1.146 131 Y CA -0.426 57.605 58.100 -0.116 0.000 1.230 131 Y CB 0.764 39.096 38.460 -0.213 0.000 1.214 131 Y HN -0.162 nan 8.280 nan 0.000 0.526 132 K N 0.959 121.398 120.400 0.064 0.000 2.280 132 K HA -0.163 4.156 4.320 -0.000 0.000 0.202 132 K C 1.770 178.442 176.600 0.120 0.000 1.047 132 K CA 0.985 57.303 56.287 0.052 0.000 0.942 132 K CB -0.711 31.835 32.500 0.077 0.000 0.739 132 K HN 0.642 nan 8.250 nan 0.000 0.457 133 W N 0.284 121.680 121.300 0.160 0.000 2.364 133 W HA -0.131 4.528 4.660 -0.001 0.000 0.281 133 W C 1.268 178.040 176.519 0.422 0.000 1.219 133 W CA 0.478 57.992 57.345 0.283 0.000 1.220 133 W CB -1.040 28.558 29.460 0.230 0.000 1.127 133 W HN -0.049 nan 8.180 nan 0.000 0.556 134 M N 0.566 119.907 119.600 -0.431 0.000 2.374 134 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 134 M C 1.912 178.287 176.300 0.124 0.000 1.067 134 M CA 1.467 56.529 55.300 -0.396 0.000 1.103 134 M CB -0.297 31.753 32.600 -0.918 0.000 1.402 134 M HN -0.051 nan 8.290 nan 0.000 0.444 135 M N -1.085 118.580 119.600 0.108 0.000 2.428 135 M HA 0.059 4.539 4.480 -0.000 0.000 0.239 135 M C 0.542 176.944 176.300 0.170 0.000 1.121 135 M CA 0.457 55.837 55.300 0.133 0.000 1.019 135 M CB 0.055 32.681 32.600 0.043 0.000 1.485 135 M HN 0.217 nan 8.290 nan 0.000 0.484 136 N N -0.299 118.539 118.700 0.231 0.000 2.241 136 N HA 0.154 4.893 4.740 -0.000 0.000 0.238 136 N C -0.619 174.825 175.510 -0.111 0.000 1.244 136 N CA 0.103 53.199 53.050 0.076 0.000 0.880 136 N CB 1.064 39.574 38.487 0.039 0.000 1.179 136 N HN 0.340 nan 8.380 nan 0.000 0.513 137 H N 0.139 119.382 119.070 0.288 0.000 2.821 137 H HA 0.341 4.897 4.556 -0.000 0.000 0.373 137 H C -0.188 175.240 175.328 0.166 0.000 1.165 137 H CA -0.571 55.568 56.048 0.152 0.000 1.154 137 H CB 2.401 32.175 29.762 0.019 0.000 1.765 137 H HN -0.127 nan 8.280 nan 0.000 0.549 138 I N 2.214 122.859 120.570 0.125 0.000 2.519 138 I HA 0.148 4.317 4.170 -0.000 0.000 0.287 138 I C 0.015 176.109 176.117 -0.039 0.000 1.047 138 I CA 0.204 61.586 61.300 0.136 0.000 1.381 138 I CB -0.161 37.890 38.000 0.084 0.000 1.417 138 I HN 0.358 nan 8.210 nan 0.000 0.540 139 F N 4.012 124.069 119.950 0.178 0.000 2.593 139 F HA 0.645 5.172 4.527 -0.000 0.000 0.320 139 F C -0.013 175.845 175.800 0.097 0.000 1.060 139 F CA -0.838 57.282 58.000 0.201 0.000 0.940 139 F CB 2.036 41.224 39.000 0.313 0.000 1.268 139 F HN -0.011 nan 8.300 nan 0.000 0.475 140 V N 1.202 121.276 119.914 0.267 0.000 2.789 140 V HA 0.448 4.568 4.120 -0.000 0.000 0.311 140 V C -1.237 174.881 176.094 0.040 0.000 1.073 140 V CA -0.949 61.405 62.300 0.090 0.000 0.921 140 V CB 2.115 33.938 31.823 -0.000 0.000 1.009 140 V HN 0.931 nan 8.190 nan 0.000 0.426 141 C N 4.943 124.151 119.300 -0.154 0.000 2.369 141 C HA 0.718 5.178 4.460 -0.000 0.000 0.322 141 C C 0.079 174.848 174.990 -0.367 0.000 1.258 141 C CA -0.477 58.300 59.018 -0.401 0.000 1.487 141 C CB -0.429 26.891 27.740 -0.700 0.000 2.165 141 C HN 0.976 nan 8.230 nan 0.000 0.483 142 C N 5.228 124.350 119.300 -0.296 0.000 2.295 142 C HA 0.867 5.326 4.460 -0.000 0.000 0.331 142 C C 0.681 175.415 174.990 -0.427 0.000 1.280 142 C CA -0.046 58.788 59.018 -0.306 0.000 1.746 142 C CB -0.262 27.402 27.740 -0.127 0.000 2.328 142 C HN 1.092 nan 8.230 nan 0.000 0.521 143 A N 2.654 125.120 122.820 -0.590 0.000 2.479 143 A HA 0.938 5.258 4.320 -0.000 0.000 0.296 143 A C -0.733 176.543 177.584 -0.512 0.000 1.121 143 A CA -0.378 51.188 52.037 -0.784 0.000 0.743 143 A CB 1.728 19.769 19.000 -1.597 0.000 1.323 143 A HN 0.802 nan 8.150 nan 0.000 0.415 144 S N -0.704 114.821 115.700 -0.292 0.000 2.536 144 S HA 0.669 5.138 4.470 -0.000 0.000 0.271 144 S C -1.210 173.446 174.600 0.094 0.000 1.134 144 S CA -0.550 57.654 58.200 0.007 0.000 0.897 144 S CB 1.427 64.620 63.200 -0.011 0.000 1.094 144 S HN 0.922 nan 8.310 nan 0.000 0.473 145 R N 4.031 124.581 120.500 0.083 0.000 2.360 145 R HA 0.654 4.994 4.340 -0.000 0.000 0.318 145 R C -1.267 175.047 176.300 0.024 0.000 0.950 145 R CA -0.476 55.616 56.100 -0.014 0.000 0.837 145 R CB 0.281 30.366 30.300 -0.359 0.000 1.165 145 R HN 0.513 nan 8.270 nan 0.000 0.458 146 L N 6.279 127.521 121.223 0.032 0.000 2.335 146 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 146 L C -1.438 175.451 176.870 0.031 0.000 1.016 146 L CA -2.889 51.977 54.840 0.044 0.000 0.805 146 L CB 0.723 42.803 42.059 0.034 0.000 1.311 146 L HN 0.471 nan 8.230 nan 0.000 0.456 147 P HA -0.151 nan 4.420 nan 0.000 0.216 147 P C 0.339 177.647 177.300 0.014 0.000 1.157 147 P CA 1.599 64.715 63.100 0.026 0.000 0.880 147 P CB 0.394 32.109 31.700 0.025 0.000 0.791 148 E N -2.300 117.907 120.200 0.011 0.000 2.693 148 E HA 0.200 4.549 4.350 -0.000 0.000 0.214 148 E C -0.374 176.226 176.600 0.000 0.000 0.990 148 E CA -0.168 56.235 56.400 0.004 0.000 1.047 148 E CB 0.204 29.907 29.700 0.005 0.000 1.039 148 E HN 0.276 nan 8.360 nan 0.000 0.475 149 N N 0.146 118.848 118.700 0.003 0.000 2.277 149 N HA 0.346 5.086 4.740 -0.000 0.000 0.286 149 N C -1.829 173.684 175.510 0.005 0.000 1.140 149 N CA -0.593 52.457 53.050 0.000 0.000 0.799 149 N CB 3.017 41.507 38.487 0.005 0.000 1.596 149 N HN -0.089 nan 8.380 nan 0.000 0.473 150 V N 1.727 121.639 119.914 -0.002 0.000 2.604 150 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 150 V C -1.474 174.603 176.094 -0.028 0.000 1.043 150 V CA -0.700 61.604 62.300 0.006 0.000 0.888 150 V CB 1.448 33.295 31.823 0.041 0.000 0.995 150 V HN 0.598 nan 8.190 nan 0.000 0.429 151 L N 7.386 128.577 121.223 -0.053 0.000 2.295 151 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 151 L C -1.002 175.771 176.870 -0.163 0.000 1.035 151 L CA -0.001 54.798 54.840 -0.069 0.000 0.806 151 L CB 1.293 43.322 42.059 -0.050 0.000 1.214 151 L HN 0.698 nan 8.230 nan 0.000 0.426 152 L N 5.288 126.428 121.223 -0.138 0.000 2.362 152 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 152 L C -0.401 176.316 176.870 -0.255 0.000 0.998 152 L CA -0.703 53.965 54.840 -0.286 0.000 0.820 152 L CB 1.790 43.715 42.059 -0.223 0.000 1.270 152 L HN 0.533 nan 8.230 nan 0.000 0.415 153 K N 2.939 123.097 120.400 -0.403 0.000 2.323 153 K HA 0.561 4.880 4.320 -0.000 0.000 0.259 153 K C -1.439 174.784 176.600 -0.628 0.000 0.947 153 K CA -0.483 55.572 56.287 -0.388 0.000 0.819 153 K CB 1.933 34.275 32.500 -0.263 0.000 1.109 153 K HN 0.255 nan 8.250 nan 0.000 0.429 154 F N 2.746 122.279 119.950 -0.695 0.000 2.415 154 F HA 0.352 4.878 4.527 -0.000 0.000 0.348 154 F C -0.366 175.121 175.800 -0.523 0.000 1.119 154 F CA -0.602 57.049 58.000 -0.583 0.000 1.069 154 F CB 0.848 39.235 39.000 -1.021 0.000 1.124 154 F HN 0.373 nan 8.300 nan 0.000 0.472 155 Y N 1.970 122.369 120.300 0.166 0.000 2.376 155 Y HA 0.348 4.897 4.550 -0.000 0.000 0.340 155 Y C -0.110 175.934 175.900 0.239 0.000 0.965 155 Y CA -1.238 56.969 58.100 0.178 0.000 1.078 155 Y CB 1.808 40.286 38.460 0.030 0.000 1.193 155 Y HN 0.413 nan 8.280 nan 0.000 0.452 156 K N 4.013 124.571 120.400 0.264 0.000 2.234 156 K HA 0.394 4.714 4.320 -0.000 0.000 0.282 156 K C -0.901 175.674 176.600 -0.042 0.000 1.039 156 K CA -0.501 55.667 56.287 -0.199 0.000 0.928 156 K CB 0.524 32.932 32.500 -0.153 0.000 1.039 156 K HN 0.580 nan 8.250 nan 0.000 0.470 157 I N 3.827 124.322 120.570 -0.125 0.000 2.337 157 I HA 0.072 4.241 4.170 -0.000 0.000 0.291 157 I C 0.364 176.493 176.117 0.020 0.000 1.046 157 I CA 0.055 61.364 61.300 0.014 0.000 1.324 157 I CB 0.649 38.663 38.000 0.024 0.000 1.409 157 I HN 0.627 nan 8.210 nan 0.000 0.494 158 S N 0.000 115.723 115.700 0.039 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.223 58.200 0.038 0.000 1.107 158 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517