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 3baq_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIAPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.018 39.000 0.031 0.000 1.145 2 N N 3.208 121.913 118.700 0.009 0.000 2.411 2 N HA 0.461 5.201 4.740 0.000 0.000 0.259 2 N C -0.537 174.894 175.510 -0.131 0.000 1.103 2 N CA 0.187 53.218 53.050 -0.032 0.000 0.954 2 N CB 1.458 39.957 38.487 0.021 0.000 1.085 2 N HN 0.319 nan 8.380 nan 0.000 0.485 3 L N 3.525 124.639 121.223 -0.182 0.000 2.334 3 L HA 0.575 4.915 4.340 0.000 0.000 0.272 3 L C -1.946 174.861 176.870 -0.104 0.000 1.020 3 L CA -1.910 52.808 54.840 -0.203 0.000 0.812 3 L CB 1.491 43.374 42.059 -0.295 0.000 1.264 3 L HN 0.242 nan 8.230 nan 0.000 0.439 4 P HA 0.319 nan 4.420 nan 0.000 0.276 4 P C -2.570 174.692 177.300 -0.063 0.000 1.252 4 P CA -1.133 61.935 63.100 -0.054 0.000 0.802 4 P CB -0.060 31.619 31.700 -0.034 0.000 1.035 5 P HA 0.366 nan 4.420 nan 0.000 0.312 5 P C 0.044 177.292 177.300 -0.087 0.000 1.308 5 P CA 0.138 63.200 63.100 -0.064 0.000 0.743 5 P CB -0.016 31.659 31.700 -0.042 0.000 1.364 6 G N -0.089 108.653 108.800 -0.095 0.000 2.733 6 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 6 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 6 G C -0.704 174.050 174.900 -0.244 0.000 1.373 6 G CA -0.120 44.909 45.100 -0.119 0.000 0.838 6 G HN 1.065 nan 8.290 nan 0.000 0.588 7 N N -1.895 116.637 118.700 -0.280 0.000 3.283 7 N HA 0.726 5.467 4.740 0.000 0.000 0.338 7 N C -0.046 175.187 175.510 -0.460 0.000 1.517 7 N CA -0.852 51.889 53.050 -0.515 0.000 0.733 7 N CB 0.619 38.949 38.487 -0.263 0.000 1.797 7 N HN 0.494 nan 8.380 nan 0.000 0.637 8 Y N -1.106 119.220 120.300 0.043 0.000 2.636 8 Y HA 0.476 5.026 4.550 0.000 0.000 0.260 8 Y C 1.141 177.064 175.900 0.038 0.000 1.177 8 Y CA -0.728 57.400 58.100 0.047 0.000 1.209 8 Y CB 0.029 38.526 38.460 0.062 0.000 1.166 8 Y HN 0.414 nan 8.280 nan 0.000 0.531 9 K N 1.034 121.492 120.400 0.097 0.000 2.063 9 K HA -0.097 4.223 4.320 0.000 0.000 0.208 9 K C 0.473 177.114 176.600 0.068 0.000 1.048 9 K CA 1.339 57.670 56.287 0.072 0.000 0.928 9 K CB 0.092 32.611 32.500 0.031 0.000 0.713 9 K HN 0.224 nan 8.250 nan 0.000 0.442 10 K N 0.404 120.840 120.400 0.061 0.000 2.295 10 K HA 0.317 4.637 4.320 0.000 0.000 0.239 10 K C -2.587 174.049 176.600 0.060 0.000 0.991 10 K CA -2.218 54.098 56.287 0.048 0.000 0.845 10 K CB 1.557 34.073 32.500 0.027 0.000 1.197 10 K HN -0.126 nan 8.250 nan 0.000 0.441 11 P HA 0.107 nan 4.420 nan 0.000 0.274 11 P C -1.181 176.138 177.300 0.032 0.000 1.256 11 P CA -0.158 62.961 63.100 0.031 0.000 0.795 11 P CB 0.744 32.446 31.700 0.003 0.000 1.038 12 K N -0.138 120.282 120.400 0.033 0.000 2.533 12 K HA 0.542 4.863 4.320 0.000 0.000 0.284 12 K C -1.096 175.529 176.600 0.042 0.000 1.025 12 K CA -1.007 55.305 56.287 0.042 0.000 0.900 12 K CB 0.831 33.379 32.500 0.079 0.000 1.519 12 K HN 0.262 nan 8.250 nan 0.000 0.432 13 L N 1.241 122.508 121.223 0.073 0.000 2.322 13 L HA 0.472 4.812 4.340 0.000 0.000 0.279 13 L C -0.241 176.788 176.870 0.266 0.000 1.036 13 L CA -1.147 53.771 54.840 0.130 0.000 0.807 13 L CB 1.135 43.234 42.059 0.067 0.000 1.226 13 L HN 0.364 nan 8.230 nan 0.000 0.433 14 L N 3.341 124.741 121.223 0.294 0.000 2.287 14 L HA 0.284 4.624 4.340 0.000 0.000 0.280 14 L C -0.753 176.459 176.870 0.571 0.000 1.055 14 L CA -0.473 54.579 54.840 0.353 0.000 0.863 14 L CB 0.415 42.513 42.059 0.064 0.000 1.245 14 L HN 0.478 nan 8.230 nan 0.000 0.432 15 Y N 3.829 124.379 120.300 0.417 0.000 2.393 15 Y HA 0.154 4.704 4.550 0.000 0.000 0.338 15 Y C 0.129 176.052 175.900 0.039 0.000 1.029 15 Y CA -0.318 57.884 58.100 0.171 0.000 1.239 15 Y CB 0.936 39.470 38.460 0.125 0.000 1.170 15 Y HN 0.570 nan 8.280 nan 0.000 0.515 16 C N 7.061 125.948 119.300 -0.689 0.000 2.325 16 C HA 0.260 4.720 4.460 0.000 0.000 0.347 16 C C 1.638 175.969 174.990 -1.098 0.000 1.263 16 C CA 0.261 58.667 59.018 -1.019 0.000 1.806 16 C CB -1.077 26.116 27.740 -0.911 0.000 2.405 16 C HN 1.068 nan 8.230 nan 0.000 0.537 17 S N 4.340 119.578 115.700 -0.770 0.000 2.442 17 S HA -0.172 4.298 4.470 0.000 0.000 0.236 17 S C 1.628 175.987 174.600 -0.401 0.000 1.007 17 S CA 1.685 59.605 58.200 -0.466 0.000 0.965 17 S CB -0.481 62.558 63.200 -0.270 0.000 0.773 17 S HN 0.894 nan 8.310 nan 0.000 0.504 18 N N 2.534 120.966 118.700 -0.447 0.000 2.043 18 N HA -0.015 4.725 4.740 0.000 0.000 0.193 18 N C 1.506 176.881 175.510 -0.225 0.000 1.037 18 N CA 1.991 54.861 53.050 -0.300 0.000 0.851 18 N CB -0.858 37.452 38.487 -0.295 0.000 1.027 18 N HN 0.533 nan 8.380 nan 0.000 0.422 19 G N -3.002 105.657 108.800 -0.236 0.000 3.274 19 G HA2 0.372 4.332 3.960 0.000 0.000 0.250 19 G HA3 0.372 4.332 3.960 0.000 0.000 0.250 19 G C 0.566 175.186 174.900 -0.466 0.000 1.024 19 G CA 0.232 45.213 45.100 -0.198 0.000 0.840 19 G HN 0.615 nan 8.290 nan 0.000 0.522 20 G N 0.146 108.586 108.800 -0.600 0.000 2.147 20 G HA2 -0.245 3.716 3.960 0.000 0.000 0.244 20 G HA3 -0.245 3.716 3.960 0.000 0.000 0.244 20 G C -0.007 174.395 174.900 -0.830 0.000 1.005 20 G CA 0.244 44.911 45.100 -0.721 0.000 0.713 20 G HN 0.725 nan 8.290 nan 0.000 0.515 21 H N -1.123 117.577 119.070 -0.617 0.000 2.481 21 H HA 0.645 5.201 4.556 0.000 0.000 0.339 21 H C 0.036 175.079 175.328 -0.476 0.000 1.131 21 H CA -0.368 55.413 56.048 -0.445 0.000 1.301 21 H CB 0.667 30.303 29.762 -0.211 0.000 1.476 21 H HN 0.132 nan 8.280 nan 0.000 0.529 22 F N 1.507 121.565 119.950 0.180 0.000 2.408 22 F HA 0.159 4.686 4.527 0.000 0.000 0.344 22 F C 0.102 175.993 175.800 0.152 0.000 1.112 22 F CA -0.953 57.155 58.000 0.179 0.000 1.096 22 F CB 0.588 39.683 39.000 0.159 0.000 1.129 22 F HN 0.302 nan 8.300 nan 0.000 0.486 23 L N 4.553 125.963 121.223 0.312 0.000 2.499 23 L HA 0.244 4.584 4.340 0.000 0.000 0.273 23 L C -0.003 176.942 176.870 0.125 0.000 1.195 23 L CA 0.363 55.304 54.840 0.169 0.000 0.882 23 L CB 0.135 42.225 42.059 0.052 0.000 1.133 23 L HN 0.731 nan 8.230 nan 0.000 0.483 24 R N 5.384 125.934 120.500 0.083 0.000 2.621 24 R HA 0.641 4.981 4.340 0.000 0.000 0.292 24 R C -1.551 174.765 176.300 0.027 0.000 0.969 24 R CA -0.641 55.506 56.100 0.079 0.000 0.887 24 R CB 1.094 31.457 30.300 0.105 0.000 1.180 24 R HN 0.751 nan 8.270 nan 0.000 0.450 25 I N 4.168 124.751 120.570 0.022 0.000 2.420 25 I HA 0.372 4.542 4.170 0.000 0.000 0.282 25 I C 0.194 176.270 176.117 -0.068 0.000 1.019 25 I CA -0.767 60.520 61.300 -0.022 0.000 1.130 25 I CB 1.762 39.740 38.000 -0.036 0.000 1.262 25 I HN 0.731 nan 8.210 nan 0.000 0.454 26 A N 7.856 130.603 122.820 -0.122 0.000 2.313 26 A HA 0.466 4.786 4.320 0.000 0.000 0.261 26 A C -1.732 175.690 177.584 -0.271 0.000 1.090 26 A CA -1.140 50.722 52.037 -0.292 0.000 0.807 26 A CB -0.022 18.866 19.000 -0.187 0.000 1.055 26 A HN 0.515 nan 8.150 nan 0.000 0.492 27 P HA -0.154 nan 4.420 nan 0.000 0.218 27 P C 0.475 177.724 177.300 -0.084 0.000 1.148 27 P CA 1.699 64.693 63.100 -0.176 0.000 0.822 27 P CB 0.050 31.661 31.700 -0.148 0.000 0.784 28 D N -1.907 118.445 120.400 -0.081 0.000 2.328 28 D HA 0.075 4.716 4.640 0.000 0.000 0.226 28 D C 1.342 177.638 176.300 -0.007 0.000 1.066 28 D CA 0.476 54.456 54.000 -0.033 0.000 0.861 28 D CB -0.994 39.788 40.800 -0.031 0.000 0.912 28 D HN 0.209 nan 8.370 nan 0.000 0.521 29 G N -0.412 108.381 108.800 -0.011 0.000 2.179 29 G HA2 -0.272 3.689 3.960 0.000 0.000 0.260 29 G HA3 -0.272 3.689 3.960 0.000 0.000 0.260 29 G C 0.425 175.352 174.900 0.045 0.000 0.977 29 G CA 0.391 45.513 45.100 0.037 0.000 0.641 29 G HN 0.473 nan 8.290 nan 0.000 0.533 30 T N 0.595 115.152 114.554 0.005 0.000 2.919 30 T HA 0.488 4.838 4.350 0.000 0.000 0.302 30 T C 0.313 175.013 174.700 0.000 0.000 1.031 30 T CA 0.189 62.295 62.100 0.009 0.000 1.127 30 T CB 2.216 71.076 68.868 -0.013 0.000 0.952 30 T HN 0.498 nan 8.240 nan 0.000 0.540 31 V N 4.766 124.687 119.914 0.012 0.000 2.540 31 V HA 0.598 4.718 4.120 0.000 0.000 0.302 31 V C -0.323 175.765 176.094 -0.010 0.000 1.035 31 V CA -0.700 61.600 62.300 -0.000 0.000 0.873 31 V CB 1.741 33.566 31.823 0.003 0.000 0.992 31 V HN 1.104 nan 8.190 nan 0.000 0.428 32 D N 3.181 123.574 120.400 -0.012 0.000 3.309 32 D HA 0.570 5.210 4.640 0.000 0.000 0.335 32 D C -0.257 176.032 176.300 -0.018 0.000 1.393 32 D CA -0.146 53.834 54.000 -0.032 0.000 0.963 32 D CB 1.498 42.272 40.800 -0.043 0.000 1.431 32 D HN 0.718 nan 8.370 nan 0.000 0.583 33 G N -1.679 107.080 108.800 -0.068 0.000 2.574 33 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 33 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 33 G C -1.367 173.571 174.900 0.063 0.000 1.298 33 G CA -0.438 44.657 45.100 -0.008 0.000 0.952 33 G HN 0.561 nan 8.290 nan 0.000 0.477 34 T N -0.933 113.766 114.554 0.242 0.000 2.900 34 T HA 0.443 4.793 4.350 0.000 0.000 0.303 34 T C 0.569 175.480 174.700 0.351 0.000 1.142 34 T CA -0.634 61.649 62.100 0.304 0.000 1.007 34 T CB 1.785 70.786 68.868 0.222 0.000 1.156 34 T HN 0.394 nan 8.240 nan 0.000 0.490 35 R N 0.995 121.646 120.500 0.250 0.000 2.300 35 R HA 0.165 4.505 4.340 0.000 0.000 0.199 35 R C -0.235 176.255 176.300 0.316 0.000 0.920 35 R CA -0.103 56.093 56.100 0.159 0.000 1.046 35 R CB 0.197 30.479 30.300 -0.030 0.000 0.984 35 R HN 0.507 nan 8.270 nan 0.000 0.493 36 D N 0.894 121.454 120.400 0.267 0.000 2.352 36 D HA 0.028 4.668 4.640 0.000 0.000 0.245 36 D C 0.664 177.048 176.300 0.141 0.000 1.224 36 D CA 0.055 54.164 54.000 0.183 0.000 0.879 36 D CB 0.715 41.586 40.800 0.118 0.000 1.057 36 D HN -0.054 nan 8.370 nan 0.000 0.491 37 R N 1.863 122.407 120.500 0.073 0.000 2.280 37 R HA -0.059 4.281 4.340 0.000 0.000 0.207 37 R C 1.737 177.965 176.300 -0.119 0.000 1.043 37 R CA 0.911 56.922 56.100 -0.150 0.000 1.006 37 R CB -0.012 30.198 30.300 -0.149 0.000 0.885 37 R HN 0.473 nan 8.270 nan 0.000 0.467 38 S N 0.021 115.695 115.700 -0.043 0.000 2.496 38 S HA -0.063 4.407 4.470 0.000 0.000 0.224 38 S C 0.724 175.292 174.600 -0.052 0.000 0.996 38 S CA -0.185 57.987 58.200 -0.047 0.000 0.927 38 S CB 0.027 63.215 63.200 -0.020 0.000 0.774 38 S HN 0.112 nan 8.310 nan 0.000 0.524 39 D N 1.913 122.296 120.400 -0.028 0.000 2.531 39 D HA -0.023 4.617 4.640 0.000 0.000 0.239 39 D C 0.436 176.679 176.300 -0.094 0.000 1.144 39 D CA 0.313 54.303 54.000 -0.017 0.000 0.869 39 D CB 0.674 41.508 40.800 0.057 0.000 1.160 39 D HN 0.254 nan 8.370 nan 0.000 0.484 40 Q N 2.343 122.023 119.800 -0.198 0.000 2.444 40 Q HA -0.052 4.288 4.340 0.000 0.000 0.206 40 Q C 0.220 175.962 176.000 -0.431 0.000 0.948 40 Q CA 0.510 56.120 55.803 -0.323 0.000 0.946 40 Q CB 0.039 28.548 28.738 -0.381 0.000 1.027 40 Q HN 0.586 nan 8.270 nan 0.000 0.513 41 H N -0.579 118.481 119.070 -0.016 0.000 2.469 41 H HA 0.195 4.751 4.556 0.000 0.000 0.286 41 H C 1.377 176.699 175.328 -0.011 0.000 1.106 41 H CA -0.068 55.970 56.048 -0.017 0.000 1.055 41 H CB 0.187 29.945 29.762 -0.007 0.000 1.618 41 H HN 0.182 nan 8.280 nan 0.000 0.559 42 I N -2.766 117.828 120.570 0.040 0.000 4.139 42 I HA 0.231 4.401 4.170 0.000 0.000 0.335 42 I C -0.333 175.779 176.117 -0.008 0.000 1.327 42 I CA -0.401 60.923 61.300 0.040 0.000 1.112 42 I CB 0.401 38.429 38.000 0.047 0.000 1.058 42 I HN -0.125 nan 8.210 nan 0.000 0.396 43 Q N 3.101 122.876 119.800 -0.040 0.000 2.296 43 Q HA 0.567 4.907 4.340 0.000 0.000 0.263 43 Q C -0.925 175.052 176.000 -0.039 0.000 1.026 43 Q CA 0.667 56.441 55.803 -0.048 0.000 0.912 43 Q CB 1.265 29.964 28.738 -0.064 0.000 1.198 43 Q HN 0.448 nan 8.270 nan 0.000 0.407 44 L N 2.079 123.282 121.223 -0.032 0.000 2.346 44 L HA 0.504 4.844 4.340 0.000 0.000 0.276 44 L C -0.351 176.501 176.870 -0.030 0.000 1.006 44 L CA -1.219 53.593 54.840 -0.048 0.000 0.817 44 L CB 1.884 43.904 42.059 -0.066 0.000 1.272 44 L HN 0.429 nan 8.230 nan 0.000 0.421 45 Q N 2.729 122.504 119.800 -0.042 0.000 2.347 45 Q HA 0.545 4.885 4.340 0.000 0.000 0.262 45 Q C -1.436 174.564 176.000 -0.001 0.000 0.980 45 Q CA -0.319 55.480 55.803 -0.006 0.000 0.867 45 Q CB 1.471 30.200 28.738 -0.015 0.000 1.242 45 Q HN 0.440 nan 8.270 nan 0.000 0.453 46 L N 2.393 123.633 121.223 0.029 0.000 2.379 46 L HA 0.732 5.072 4.340 0.000 0.000 0.269 46 L C -0.198 176.586 176.870 -0.143 0.000 1.084 46 L CA 0.115 54.924 54.840 -0.051 0.000 0.802 46 L CB 1.783 43.823 42.059 -0.031 0.000 1.175 46 L HN 0.876 nan 8.230 nan 0.000 0.448 47 S N 0.455 116.004 115.700 -0.252 0.000 2.556 47 S HA 0.918 5.388 4.470 0.000 0.000 0.271 47 S C -0.927 173.487 174.600 -0.311 0.000 1.135 47 S CA -0.746 57.328 58.200 -0.211 0.000 0.858 47 S CB 1.581 64.825 63.200 0.074 0.000 1.114 47 S HN 0.785 nan 8.310 nan 0.000 0.468 48 A N 0.780 123.471 122.820 -0.215 0.000 2.303 48 A HA 0.794 5.114 4.320 0.000 0.000 0.317 48 A C 0.518 178.106 177.584 0.008 0.000 1.149 48 A CA -0.369 51.603 52.037 -0.110 0.000 0.822 48 A CB 1.102 20.151 19.000 0.082 0.000 1.131 48 A HN 0.983 nan 8.150 nan 0.000 0.493 49 E N 1.092 121.266 120.200 -0.045 0.000 2.933 49 E HA 0.299 4.649 4.350 0.000 0.000 0.301 49 E C 0.526 177.138 176.600 0.020 0.000 0.836 49 E CA 0.705 57.101 56.400 -0.007 0.000 1.213 49 E CB 0.085 29.705 29.700 -0.134 0.000 2.349 49 E HN 0.575 nan 8.360 nan 0.000 0.558 50 S N -0.119 115.586 115.700 0.007 0.000 2.681 50 S HA 0.357 4.827 4.470 0.000 0.000 0.270 50 S C -0.485 174.171 174.600 0.092 0.000 1.209 50 S CA -0.666 57.563 58.200 0.049 0.000 0.988 50 S CB 1.264 64.488 63.200 0.039 0.000 1.006 50 S HN 0.264 nan 8.310 nan 0.000 0.558 51 V N 1.693 121.693 119.914 0.143 0.000 2.617 51 V HA 0.323 4.443 4.120 0.000 0.000 0.304 51 V C 1.501 177.735 176.094 0.235 0.000 1.040 51 V CA 1.397 63.819 62.300 0.203 0.000 1.149 51 V CB -0.174 31.810 31.823 0.269 0.000 0.914 51 V HN 1.255 nan 8.190 nan 0.000 0.487 52 G N 3.676 112.551 108.800 0.125 0.000 2.184 52 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 52 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 52 G C 0.025 174.965 174.900 0.066 0.000 0.975 52 G CA 0.348 45.466 45.100 0.029 0.000 0.642 52 G HN 0.711 nan 8.290 nan 0.000 0.536 53 E N -0.250 119.981 120.200 0.053 0.000 2.171 53 E HA 0.593 4.943 4.350 0.000 0.000 0.271 53 E C 0.130 176.673 176.600 -0.096 0.000 0.916 53 E CA -0.409 55.977 56.400 -0.023 0.000 0.774 53 E CB 2.570 32.224 29.700 -0.077 0.000 1.128 53 E HN 0.750 nan 8.360 nan 0.000 0.403 54 V N -0.006 119.848 119.914 -0.100 0.000 3.078 54 V HA 0.565 4.685 4.120 0.000 0.000 0.311 54 V C -1.381 174.601 176.094 -0.188 0.000 1.138 54 V CA -0.896 61.303 62.300 -0.167 0.000 1.007 54 V CB 1.154 32.936 31.823 -0.070 0.000 1.045 54 V HN 0.520 nan 8.190 nan 0.000 0.432 55 Y N 1.600 121.914 120.300 0.024 0.000 2.457 55 Y HA 0.774 5.324 4.550 0.000 0.000 0.333 55 Y C 0.142 176.089 175.900 0.079 0.000 1.119 55 Y CA -1.166 57.008 58.100 0.124 0.000 1.143 55 Y CB 1.982 40.535 38.460 0.154 0.000 1.230 55 Y HN 0.579 nan 8.280 nan 0.000 0.469 56 I N 3.253 123.987 120.570 0.274 0.000 2.448 56 I HA 0.309 4.479 4.170 0.000 0.000 0.281 56 I C -0.644 175.472 176.117 -0.001 0.000 1.027 56 I CA -0.675 60.637 61.300 0.021 0.000 1.111 56 I CB 1.276 39.159 38.000 -0.194 0.000 1.236 56 I HN 0.404 nan 8.210 nan 0.000 0.452 57 K N 4.227 124.566 120.400 -0.101 0.000 2.221 57 K HA 0.416 4.736 4.320 0.000 0.000 0.258 57 K C -0.175 176.289 176.600 -0.228 0.000 0.944 57 K CA -0.436 55.657 56.287 -0.323 0.000 0.823 57 K CB 1.903 34.077 32.500 -0.543 0.000 1.113 57 K HN 0.502 nan 8.250 nan 0.000 0.431 58 S N 2.131 117.692 115.700 -0.231 0.000 2.465 58 S HA -0.010 4.460 4.470 0.000 0.000 0.280 58 S C 1.257 175.781 174.600 -0.127 0.000 1.232 58 S CA -0.070 58.054 58.200 -0.127 0.000 1.066 58 S CB 0.481 63.633 63.200 -0.080 0.000 0.929 58 S HN 0.737 nan 8.310 nan 0.000 0.494 59 T N 2.286 116.788 114.554 -0.087 0.000 2.904 59 T HA -0.056 4.294 4.350 0.000 0.000 0.267 59 T C 1.465 176.131 174.700 -0.057 0.000 1.059 59 T CA 1.118 63.172 62.100 -0.076 0.000 1.137 59 T CB -0.349 68.484 68.868 -0.057 0.000 0.879 59 T HN 0.631 nan 8.240 nan 0.000 0.467 60 E N 1.931 122.108 120.200 -0.038 0.000 2.072 60 E HA -0.082 4.268 4.350 0.000 0.000 0.191 60 E C 2.285 178.894 176.600 0.015 0.000 0.985 60 E CA 1.904 58.294 56.400 -0.017 0.000 0.801 60 E CB -0.415 29.273 29.700 -0.021 0.000 0.750 60 E HN 0.774 nan 8.360 nan 0.000 0.452 61 T N -4.745 109.822 114.554 0.022 0.000 3.001 61 T HA 0.335 4.685 4.350 0.000 0.000 0.251 61 T C 1.526 176.200 174.700 -0.043 0.000 1.040 61 T CA 0.541 62.647 62.100 0.009 0.000 0.985 61 T CB 0.530 69.411 68.868 0.022 0.000 1.011 61 T HN 0.297 nan 8.240 nan 0.000 0.509 62 G N 1.389 110.128 108.800 -0.100 0.000 2.179 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 62 G C -0.065 174.682 174.900 -0.256 0.000 0.977 62 G CA 0.266 45.265 45.100 -0.168 0.000 0.641 62 G HN 0.706 nan 8.290 nan 0.000 0.533 63 Q N -0.847 118.841 119.800 -0.186 0.000 2.368 63 Q HA 0.596 4.936 4.340 0.000 0.000 0.237 63 Q C -0.585 175.235 176.000 -0.299 0.000 0.987 63 Q CA -0.255 55.468 55.803 -0.133 0.000 0.896 63 Q CB 0.733 29.447 28.738 -0.041 0.000 1.241 63 Q HN 0.411 nan 8.270 nan 0.000 0.485 64 Y N 0.300 120.570 120.300 -0.050 0.000 2.409 64 Y HA 0.292 4.842 4.550 0.000 0.000 0.339 64 Y C -0.199 175.658 175.900 -0.071 0.000 1.033 64 Y CA -1.020 57.056 58.100 -0.041 0.000 1.094 64 Y CB 1.034 39.477 38.460 -0.027 0.000 1.210 64 Y HN 0.489 nan 8.280 nan 0.000 0.456 65 L N 3.115 124.398 121.223 0.099 0.000 2.453 65 L HA 0.563 4.903 4.340 0.000 0.000 0.272 65 L C -0.241 176.710 176.870 0.136 0.000 1.182 65 L CA 0.381 55.234 54.840 0.022 0.000 0.858 65 L CB -0.126 41.883 42.059 -0.084 0.000 1.120 65 L HN 0.741 nan 8.230 nan 0.000 0.474 66 A N 6.253 129.025 122.820 -0.080 0.000 2.556 66 A HA 0.737 5.057 4.320 0.000 0.000 0.294 66 A C -1.175 176.428 177.584 0.033 0.000 1.091 66 A CA -0.685 51.264 52.037 -0.147 0.000 0.704 66 A CB 1.430 19.951 19.000 -0.799 0.000 1.300 66 A HN 0.769 nan 8.150 nan 0.000 0.406 67 M N 2.297 122.032 119.600 0.227 0.000 2.259 67 M HA 0.433 4.913 4.480 0.000 0.000 0.304 67 M C -1.141 175.413 176.300 0.422 0.000 1.019 67 M CA -0.592 54.918 55.300 0.350 0.000 0.922 67 M CB 1.346 34.180 32.600 0.390 0.000 1.600 67 M HN 0.954 nan 8.290 nan 0.000 0.433 68 D N 2.106 122.759 120.400 0.422 0.000 2.447 68 D HA 0.192 4.832 4.640 0.000 0.000 0.265 68 D C 1.012 177.465 176.300 0.255 0.000 1.250 68 D CA -0.012 54.183 54.000 0.326 0.000 1.046 68 D CB 0.307 41.177 40.800 0.118 0.000 1.095 68 D HN 0.690 nan 8.370 nan 0.000 0.555 69 T N -4.011 110.681 114.554 0.230 0.000 3.051 69 T HA -0.098 4.252 4.350 0.000 0.000 0.269 69 T C 0.713 175.526 174.700 0.188 0.000 1.127 69 T CA 0.733 62.968 62.100 0.224 0.000 1.107 69 T CB -0.269 68.726 68.868 0.212 0.000 0.898 69 T HN 0.357 nan 8.240 nan 0.000 0.517 70 D N 1.010 121.448 120.400 0.063 0.000 2.349 70 D HA 0.227 4.867 4.640 0.000 0.000 0.214 70 D C 1.563 177.642 176.300 -0.368 0.000 1.063 70 D CA 0.681 54.656 54.000 -0.042 0.000 0.847 70 D CB 0.239 41.010 40.800 -0.047 0.000 0.933 70 D HN 0.618 nan 8.370 nan 0.000 0.513 71 G N 1.052 109.583 108.800 -0.449 0.000 2.136 71 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 71 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 71 G C 0.165 174.864 174.900 -0.335 0.000 0.989 71 G CA -0.278 44.344 45.100 -0.798 0.000 0.682 71 G HN 0.209 nan 8.290 nan 0.000 0.522 72 L N 0.607 121.757 121.223 -0.121 0.000 2.307 72 L HA 0.555 4.895 4.340 0.000 0.000 0.282 72 L C 1.215 178.163 176.870 0.131 0.000 1.051 72 L CA -0.616 54.211 54.840 -0.022 0.000 0.804 72 L CB 1.245 43.293 42.059 -0.018 0.000 1.197 72 L HN 0.067 nan 8.230 nan 0.000 0.431 73 L N 3.847 125.138 121.223 0.113 0.000 2.436 73 L HA 0.325 4.665 4.340 0.000 0.000 0.265 73 L C -0.550 176.470 176.870 0.250 0.000 1.168 73 L CA -0.304 54.633 54.840 0.161 0.000 0.815 73 L CB 0.663 42.759 42.059 0.062 0.000 1.109 73 L HN 0.566 nan 8.230 nan 0.000 0.462 74 Y N -0.375 119.961 120.300 0.060 0.000 2.677 74 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 74 Y C -0.394 175.543 175.900 0.063 0.000 1.196 74 Y CA -1.474 56.652 58.100 0.044 0.000 1.059 74 Y CB 0.979 39.463 38.460 0.041 0.000 1.315 74 Y HN 0.481 nan 8.280 nan 0.000 0.455 75 G N 1.196 110.032 108.800 0.061 0.000 2.325 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.298 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.298 75 G C -0.992 173.933 174.900 0.043 0.000 1.134 75 G CA -0.431 44.654 45.100 -0.024 0.000 0.876 75 G HN 0.731 nan 8.290 nan 0.000 0.452 76 S N 1.216 116.888 115.700 -0.047 0.000 2.525 76 S HA 0.236 4.707 4.470 0.000 0.000 0.290 76 S C 1.163 175.856 174.600 0.155 0.000 1.152 76 S CA -0.677 57.579 58.200 0.094 0.000 1.072 76 S CB 1.416 64.616 63.200 0.000 0.000 1.027 76 S HN 0.528 nan 8.310 nan 0.000 0.500 77 Q N 1.669 121.561 119.800 0.152 0.000 2.224 77 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 77 Q C 0.870 176.961 176.000 0.151 0.000 0.970 77 Q CA 0.947 56.826 55.803 0.127 0.000 0.865 77 Q CB -0.355 28.438 28.738 0.091 0.000 0.922 77 Q HN 0.881 nan 8.270 nan 0.000 0.445 78 T N -1.577 113.044 114.554 0.112 0.000 2.907 78 T HA 0.512 4.862 4.350 0.000 0.000 0.292 78 T C -2.831 171.740 174.700 -0.215 0.000 1.043 78 T CA -2.198 59.897 62.100 -0.008 0.000 1.003 78 T CB 2.890 71.736 68.868 -0.035 0.000 1.084 78 T HN -0.157 nan 8.240 nan 0.000 0.483 79 P HA 0.296 nan 4.420 nan 0.000 0.273 79 P C -1.201 175.840 177.300 -0.432 0.000 1.531 79 P CA -0.344 62.130 63.100 -1.042 0.000 1.027 79 P CB 0.020 30.464 31.700 -2.092 0.000 1.387 80 N N 1.465 120.071 118.700 -0.156 0.000 2.989 80 N HA 0.132 4.872 4.740 0.000 0.000 0.338 80 N C 1.189 176.711 175.510 0.019 0.000 1.369 80 N CA -0.879 52.146 53.050 -0.043 0.000 0.794 80 N CB 0.183 38.654 38.487 -0.026 0.000 1.359 80 N HN 0.199 nan 8.380 nan 0.000 0.609 81 E N -0.801 119.393 120.200 -0.011 0.000 2.209 81 E HA -0.227 4.123 4.350 0.000 0.000 0.196 81 E C 0.486 177.029 176.600 -0.095 0.000 0.993 81 E CA 1.282 57.650 56.400 -0.054 0.000 0.819 81 E CB -0.372 29.291 29.700 -0.062 0.000 0.745 81 E HN 0.664 nan 8.360 nan 0.000 0.477 82 E N -0.258 119.917 120.200 -0.041 0.000 2.481 82 E HA -0.013 4.337 4.350 0.000 0.000 0.195 82 E C 1.039 177.553 176.600 -0.143 0.000 1.047 82 E CA 0.451 56.829 56.400 -0.037 0.000 0.867 82 E CB 0.226 30.002 29.700 0.127 0.000 0.858 82 E HN 0.399 nan 8.360 nan 0.000 0.513 83 C N 0.639 119.872 119.300 -0.110 0.000 3.038 83 C HA 0.293 4.753 4.460 0.000 0.000 0.279 83 C C 0.896 175.793 174.990 -0.155 0.000 1.276 83 C CA -0.557 58.447 59.018 -0.023 0.000 1.697 83 C CB -0.615 27.228 27.740 0.173 0.000 2.032 83 C HN 0.227 nan 8.230 nan 0.000 0.636 84 L N 1.350 122.322 121.223 -0.418 0.000 2.292 84 L HA 0.499 4.839 4.340 0.000 0.000 0.284 84 L C -0.738 175.728 176.870 -0.672 0.000 1.065 84 L CA 0.123 54.663 54.840 -0.501 0.000 0.806 84 L CB 0.754 42.562 42.059 -0.418 0.000 1.175 84 L HN 0.152 nan 8.230 nan 0.000 0.431 85 F N 2.882 122.775 119.950 -0.094 0.000 2.563 85 F HA 0.473 5.000 4.527 0.000 0.000 0.316 85 F C -0.171 175.637 175.800 0.014 0.000 1.076 85 F CA -0.747 57.260 58.000 0.011 0.000 0.921 85 F CB 1.628 40.703 39.000 0.125 0.000 1.209 85 F HN 0.128 nan 8.300 nan 0.000 0.462 86 L N 2.146 123.484 121.223 0.191 0.000 2.261 86 L HA 0.321 4.662 4.340 0.000 0.000 0.289 86 L C 0.021 176.934 176.870 0.072 0.000 1.059 86 L CA -0.279 54.621 54.840 0.101 0.000 0.816 86 L CB 0.850 42.948 42.059 0.065 0.000 1.191 86 L HN 0.653 nan 8.230 nan 0.000 0.431 87 E N 5.292 125.505 120.200 0.022 0.000 2.152 87 E HA 0.283 4.633 4.350 0.000 0.000 0.285 87 E C -0.812 175.691 176.600 -0.162 0.000 1.043 87 E CA -0.645 55.652 56.400 -0.172 0.000 0.839 87 E CB 0.655 30.361 29.700 0.011 0.000 1.069 87 E HN 0.439 nan 8.360 nan 0.000 0.399 88 R N 3.354 123.738 120.500 -0.194 0.000 2.795 88 R HA 0.361 4.701 4.340 0.000 0.000 0.275 88 R C -0.740 175.535 176.300 -0.041 0.000 0.981 88 R CA -1.153 54.898 56.100 -0.081 0.000 0.917 88 R CB 1.226 31.547 30.300 0.035 0.000 1.202 88 R HN 0.537 nan 8.270 nan 0.000 0.469 89 L N 1.320 122.535 121.223 -0.014 0.000 2.417 89 L HA 0.283 4.623 4.340 0.000 0.000 0.268 89 L C -0.239 176.690 176.870 0.098 0.000 1.158 89 L CA 0.444 55.301 54.840 0.028 0.000 0.819 89 L CB 0.550 42.615 42.059 0.011 0.000 1.112 89 L HN 0.596 nan 8.230 nan 0.000 0.458 90 E N 2.116 122.403 120.200 0.145 0.000 2.331 90 E HA 0.310 4.660 4.350 0.000 0.000 0.275 90 E C -0.743 175.993 176.600 0.225 0.000 0.895 90 E CA -0.289 56.229 56.400 0.197 0.000 0.753 90 E CB 1.192 31.029 29.700 0.230 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.533 122.844 120.200 0.185 0.000 2.539 91 E HA -0.343 4.007 4.350 0.000 0.000 0.253 91 E C -0.660 176.027 176.600 0.145 0.000 1.145 91 E CA 0.831 57.336 56.400 0.176 0.000 0.738 91 E CB -1.544 28.314 29.700 0.264 0.000 1.308 91 E HN 0.788 nan 8.360 nan 0.000 0.409 92 N N -2.112 116.656 118.700 0.114 0.000 2.714 92 N HA -0.272 4.468 4.740 0.000 0.000 0.250 92 N C 0.279 175.859 175.510 0.118 0.000 1.117 92 N CA 1.578 54.678 53.050 0.083 0.000 0.719 92 N CB -0.841 37.677 38.487 0.052 0.000 1.081 92 N HN 0.643 nan 8.380 nan 0.000 0.557 93 H N -2.953 116.092 119.070 -0.041 0.000 1.943 93 H HA 0.223 4.779 4.556 0.000 0.000 0.139 93 H C -0.500 174.726 175.328 -0.169 0.000 0.981 93 H CA 0.229 56.177 56.048 -0.167 0.000 0.749 93 H CB 0.185 29.741 29.762 -0.344 0.000 0.643 93 H HN 0.140 nan 8.280 nan 0.000 0.334 94 Y N 1.141 121.414 120.300 -0.044 0.000 2.334 94 Y HA 0.414 4.964 4.550 0.000 0.000 0.325 94 Y C 0.194 176.088 175.900 -0.009 0.000 1.308 94 Y CA -0.555 57.508 58.100 -0.063 0.000 1.389 94 Y CB 0.531 39.016 38.460 0.042 0.000 1.328 94 Y HN 0.188 nan 8.280 nan 0.000 0.532 95 N N -0.077 118.768 118.700 0.242 0.000 2.399 95 N HA 0.426 5.166 4.740 0.000 0.000 0.295 95 N C -0.873 174.680 175.510 0.073 0.000 1.048 95 N CA -0.594 52.502 53.050 0.076 0.000 0.886 95 N CB 1.422 39.959 38.487 0.083 0.000 1.185 95 N HN 0.624 nan 8.380 nan 0.000 0.487 96 T N -1.486 113.006 114.554 -0.104 0.000 2.924 96 T HA 0.617 4.967 4.350 0.000 0.000 0.291 96 T C -1.111 173.369 174.700 -0.366 0.000 1.045 96 T CA -0.606 61.512 62.100 0.030 0.000 1.015 96 T CB 0.986 70.001 68.868 0.246 0.000 1.103 96 T HN 0.276 nan 8.240 nan 0.000 0.496 97 Y N 0.269 120.693 120.300 0.206 0.000 2.349 97 Y HA 0.545 5.096 4.550 0.000 0.000 0.324 97 Y C -0.269 175.744 175.900 0.188 0.000 1.005 97 Y CA -1.082 57.076 58.100 0.096 0.000 1.240 97 Y CB 1.128 39.454 38.460 -0.224 0.000 1.117 97 Y HN 0.586 nan 8.280 nan 0.000 0.463 98 I N 2.055 122.747 120.570 0.203 0.000 2.385 98 I HA 0.220 4.390 4.170 0.000 0.000 0.294 98 I C 0.464 176.712 176.117 0.219 0.000 0.988 98 I CA -0.743 60.551 61.300 -0.010 0.000 1.265 98 I CB 1.575 39.415 38.000 -0.267 0.000 1.388 98 I HN 0.516 nan 8.210 nan 0.000 0.480 99 S N 5.789 121.623 115.700 0.224 0.000 2.546 99 S HA -0.043 4.427 4.470 0.000 0.000 0.290 99 S C 1.220 175.755 174.600 -0.108 0.000 1.262 99 S CA -0.027 58.191 58.200 0.030 0.000 1.083 99 S CB 0.311 63.659 63.200 0.247 0.000 0.859 99 S HN 0.756 nan 8.310 nan 0.000 0.495 100 K N 4.665 124.916 120.400 -0.247 0.000 2.057 100 K HA -0.128 4.192 4.320 0.000 0.000 0.207 100 K C 2.108 178.577 176.600 -0.217 0.000 1.049 100 K CA 1.531 57.704 56.287 -0.189 0.000 0.931 100 K CB -0.248 32.130 32.500 -0.203 0.000 0.714 100 K HN 0.733 nan 8.250 nan 0.000 0.440 101 K N -0.355 119.870 120.400 -0.293 0.000 2.103 101 K HA -0.161 4.159 4.320 0.000 0.000 0.207 101 K C 0.706 176.939 176.600 -0.611 0.000 1.048 101 K CA 1.363 57.391 56.287 -0.431 0.000 0.930 101 K CB 0.026 32.227 32.500 -0.498 0.000 0.716 101 K HN 0.363 nan 8.250 nan 0.000 0.444 102 H N -0.925 118.052 119.070 -0.155 0.000 2.469 102 H HA 0.245 4.801 4.556 0.000 0.000 0.286 102 H C 1.081 176.241 175.328 -0.281 0.000 1.106 102 H CA 0.372 56.245 56.048 -0.291 0.000 1.055 102 H CB 0.805 30.370 29.762 -0.328 0.000 1.618 102 H HN 0.269 nan 8.280 nan 0.000 0.559 103 A N 1.563 124.296 122.820 -0.146 0.000 1.948 103 A HA -0.207 4.113 4.320 0.000 0.000 0.220 103 A C 2.324 179.833 177.584 -0.124 0.000 1.177 103 A CA 1.758 53.721 52.037 -0.123 0.000 0.636 103 A CB -0.100 18.844 19.000 -0.093 0.000 0.815 103 A HN 0.478 nan 8.150 nan 0.000 0.449 104 E N 0.705 120.823 120.200 -0.137 0.000 2.338 104 E HA -0.186 4.164 4.350 0.000 0.000 0.197 104 E C 1.156 177.674 176.600 -0.136 0.000 1.007 104 E CA 1.443 57.778 56.400 -0.110 0.000 0.849 104 E CB -0.308 29.326 29.700 -0.109 0.000 0.774 104 E HN 0.684 nan 8.360 nan 0.000 0.506 105 K N 0.306 120.549 120.400 -0.262 0.000 2.374 105 K HA 0.085 4.405 4.320 0.000 0.000 0.196 105 K C -0.213 176.313 176.600 -0.123 0.000 1.023 105 K CA 0.120 56.201 56.287 -0.344 0.000 1.103 105 K CB 0.092 31.978 32.500 -1.023 0.000 0.848 105 K HN -0.045 nan 8.250 nan 0.000 0.528 106 N N 0.636 119.284 118.700 -0.086 0.000 2.714 106 N HA -0.162 4.578 4.740 0.000 0.000 0.253 106 N C -1.665 173.893 175.510 0.080 0.000 1.024 106 N CA 0.725 53.728 53.050 -0.078 0.000 0.726 106 N CB -1.128 37.453 38.487 0.156 0.000 0.908 106 N HN 0.254 nan 8.380 nan 0.000 0.542 107 W N 0.765 121.943 121.300 -0.203 0.000 2.316 107 W HA 0.484 5.144 4.660 0.000 0.000 0.308 107 W C 0.306 176.727 176.519 -0.164 0.000 1.106 107 W CA -0.608 56.701 57.345 -0.060 0.000 1.262 107 W CB -0.252 29.216 29.460 0.012 0.000 1.233 107 W HN -0.002 nan 8.180 nan 0.000 0.447 108 F N 1.400 121.476 119.950 0.211 0.000 2.483 108 F HA 0.481 5.008 4.527 0.000 0.000 0.329 108 F C 0.434 176.315 175.800 0.134 0.000 1.064 108 F CA -1.376 56.717 58.000 0.154 0.000 0.986 108 F CB 0.505 39.538 39.000 0.055 0.000 1.218 108 F HN -0.276 nan 8.300 nan 0.000 0.484 109 V N 1.495 121.608 119.914 0.332 0.000 2.555 109 V HA 0.613 4.733 4.120 0.000 0.000 0.286 109 V C 0.386 176.662 176.094 0.303 0.000 1.044 109 V CA 0.062 62.444 62.300 0.137 0.000 1.026 109 V CB 0.484 32.195 31.823 -0.186 0.000 0.981 109 V HN 0.899 nan 8.190 nan 0.000 0.480 110 G N 4.402 113.343 108.800 0.235 0.000 2.720 110 G HA2 0.646 4.606 3.960 0.000 0.000 0.295 110 G HA3 0.646 4.606 3.960 0.000 0.000 0.295 110 G C -1.755 173.205 174.900 0.101 0.000 1.437 110 G CA -0.715 44.514 45.100 0.214 0.000 0.886 110 G HN 0.565 nan 8.290 nan 0.000 0.509 111 L N 1.119 122.336 121.223 -0.011 0.000 2.365 111 L HA 0.493 4.833 4.340 0.000 0.000 0.273 111 L C 0.364 177.144 176.870 -0.151 0.000 1.000 111 L CA -0.968 53.820 54.840 -0.086 0.000 0.819 111 L CB 2.382 44.382 42.059 -0.099 0.000 1.284 111 L HN 0.437 nan 8.230 nan 0.000 0.418 112 K N 1.462 121.776 120.400 -0.144 0.000 2.149 112 K HA 0.184 4.504 4.320 0.000 0.000 0.245 112 K C 0.708 177.236 176.600 -0.120 0.000 1.024 112 K CA -0.462 55.747 56.287 -0.129 0.000 0.899 112 K CB 0.926 33.360 32.500 -0.109 0.000 1.038 112 K HN 0.442 nan 8.250 nan 0.000 0.496 113 K N 0.987 121.343 120.400 -0.073 0.000 2.280 113 K HA -0.140 4.180 4.320 0.000 0.000 0.202 113 K C 1.114 177.760 176.600 0.076 0.000 1.047 113 K CA 1.446 57.731 56.287 -0.004 0.000 0.942 113 K CB -0.154 32.331 32.500 -0.024 0.000 0.739 113 K HN 0.507 nan 8.250 nan 0.000 0.457 114 N N -0.426 118.255 118.700 -0.032 0.000 2.383 114 N HA 0.016 4.756 4.740 0.000 0.000 0.192 114 N C 0.888 176.259 175.510 -0.232 0.000 1.141 114 N CA 0.777 53.803 53.050 -0.040 0.000 0.851 114 N CB 0.570 39.029 38.487 -0.046 0.000 0.976 114 N HN 0.185 nan 8.380 nan 0.000 0.465 115 G N -0.578 107.850 108.800 -0.620 0.000 2.176 115 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 115 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 115 G C 0.113 174.758 174.900 -0.425 0.000 0.979 115 G CA 0.458 44.927 45.100 -1.051 0.000 0.641 115 G HN 0.883 nan 8.290 nan 0.000 0.530 116 S N -0.230 115.319 115.700 -0.251 0.000 2.610 116 S HA 0.590 5.060 4.470 0.000 0.000 0.273 116 S C 1.017 175.544 174.600 -0.122 0.000 1.274 116 S CA -0.134 57.979 58.200 -0.146 0.000 1.023 116 S CB 1.423 64.562 63.200 -0.101 0.000 0.962 116 S HN 1.679 nan 8.310 nan 0.000 0.523 117 C N 2.108 121.360 119.300 -0.079 0.000 2.605 117 C HA 0.554 5.015 4.460 0.000 0.000 0.404 117 C C 0.431 175.387 174.990 -0.057 0.000 1.284 117 C CA -1.114 57.873 59.018 -0.053 0.000 2.199 117 C CB -0.750 26.974 27.740 -0.027 0.000 2.647 117 C HN 0.900 nan 8.230 nan 0.000 0.604 118 K N 1.495 121.866 120.400 -0.048 0.000 2.126 118 K HA 0.365 4.685 4.320 0.000 0.000 0.257 118 K C 0.176 176.729 176.600 -0.079 0.000 1.007 118 K CA -0.214 56.035 56.287 -0.064 0.000 0.928 118 K CB 0.671 33.134 32.500 -0.061 0.000 1.013 118 K HN 0.710 nan 8.250 nan 0.000 0.473 119 R N 0.084 120.512 120.500 -0.119 0.000 2.404 119 R HA 0.105 4.445 4.340 0.000 0.000 0.291 119 R C 1.438 177.557 176.300 -0.302 0.000 1.025 119 R CA -0.242 55.736 56.100 -0.203 0.000 0.991 119 R CB 1.058 31.235 30.300 -0.206 0.000 1.053 119 R HN 0.907 nan 8.270 nan 0.000 0.479 120 G N 3.607 112.091 108.800 -0.526 0.000 2.649 120 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 120 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 120 G C -0.999 173.401 174.900 -0.833 0.000 1.189 120 G CA 0.794 45.386 45.100 -0.846 0.000 0.777 120 G HN 0.487 nan 8.290 nan 0.000 0.602 121 P HA -0.041 nan 4.420 nan 0.000 0.221 121 P C 1.561 178.863 177.300 0.004 0.000 1.145 121 P CA 0.828 63.839 63.100 -0.148 0.000 0.795 121 P CB 0.144 31.790 31.700 -0.090 0.000 0.775 122 R N -0.981 119.478 120.500 -0.069 0.000 2.359 122 R HA 0.180 4.520 4.340 0.000 0.000 0.231 122 R C 0.807 177.119 176.300 0.021 0.000 0.913 122 R CA 0.364 56.469 56.100 0.009 0.000 1.075 122 R CB -1.073 29.205 30.300 -0.036 0.000 1.087 122 R HN 0.277 nan 8.270 nan 0.000 0.515 123 T N -0.738 113.847 114.554 0.052 0.000 2.945 123 T HA 0.633 4.983 4.350 0.000 0.000 0.286 123 T C -0.335 174.469 174.700 0.173 0.000 1.025 123 T CA -0.641 61.471 62.100 0.020 0.000 1.039 123 T CB 1.757 70.732 68.868 0.178 0.000 1.068 123 T HN 0.486 nan 8.240 nan 0.000 0.497 124 H N -2.157 116.929 119.070 0.027 0.000 3.005 124 H HA 0.406 4.962 4.556 0.000 0.000 0.311 124 H C -1.878 173.346 175.328 -0.173 0.000 1.366 124 H CA -1.234 54.866 56.048 0.086 0.000 1.210 124 H CB -0.462 29.386 29.762 0.144 0.000 1.894 124 H HN 0.570 nan 8.280 nan 0.000 0.520 125 Y N 1.053 121.443 120.300 0.150 0.000 2.805 125 Y HA 0.274 4.824 4.550 0.000 0.000 0.337 125 Y C 1.967 177.914 175.900 0.079 0.000 1.252 125 Y CA 2.568 60.666 58.100 -0.005 0.000 1.515 125 Y CB 0.437 38.993 38.460 0.160 0.000 1.305 125 Y HN 1.196 nan 8.280 nan 0.000 0.600 126 G N 1.225 110.111 108.800 0.143 0.000 2.238 126 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 126 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 126 G C 0.074 174.960 174.900 -0.023 0.000 0.996 126 G CA -0.275 44.884 45.100 0.099 0.000 0.632 126 G HN 0.540 nan 8.290 nan 0.000 0.503 127 Q N 0.158 119.846 119.800 -0.186 0.000 2.306 127 Q HA 0.494 4.834 4.340 0.000 0.000 0.241 127 Q C 0.888 176.734 176.000 -0.257 0.000 0.948 127 Q CA -0.539 55.105 55.803 -0.264 0.000 0.886 127 Q CB 0.898 29.368 28.738 -0.447 0.000 1.227 127 Q HN 0.058 nan 8.270 nan 0.000 0.457 128 K N 0.737 120.995 120.400 -0.237 0.000 2.305 128 K HA 0.015 4.335 4.320 0.000 0.000 0.199 128 K C 1.635 178.025 176.600 -0.349 0.000 1.047 128 K CA 0.735 56.852 56.287 -0.283 0.000 0.976 128 K CB -0.035 32.330 32.500 -0.225 0.000 0.765 128 K HN 0.657 nan 8.250 nan 0.000 0.474 129 A N 2.026 124.664 122.820 -0.303 0.000 2.019 129 A HA -0.103 4.217 4.320 0.000 0.000 0.219 129 A C 1.993 179.388 177.584 -0.314 0.000 1.164 129 A CA 1.091 52.947 52.037 -0.301 0.000 0.644 129 A CB -0.690 18.181 19.000 -0.216 0.000 0.805 129 A HN 0.439 nan 8.150 nan 0.000 0.449 130 I N -3.208 117.184 120.570 -0.297 0.000 3.793 130 I HA 0.280 4.451 4.170 0.000 0.000 0.315 130 I C -0.238 175.836 176.117 -0.072 0.000 1.275 130 I CA -0.112 61.104 61.300 -0.140 0.000 1.214 130 I CB -0.116 37.639 38.000 -0.410 0.000 1.018 130 I HN -0.013 nan 8.210 nan 0.000 0.439 131 L N 2.329 123.329 121.223 -0.372 0.000 2.283 131 L HA 0.437 4.777 4.340 0.000 0.000 0.287 131 L C -0.918 175.652 176.870 -0.500 0.000 1.073 131 L CA -0.131 54.456 54.840 -0.422 0.000 0.822 131 L CB 0.361 41.916 42.059 -0.841 0.000 1.186 131 L HN 0.036 nan 8.230 nan 0.000 0.436 132 F N 3.543 123.515 119.950 0.036 0.000 2.579 132 F HA 0.616 5.143 4.527 0.000 0.000 0.324 132 F C -0.299 175.690 175.800 0.315 0.000 1.058 132 F CA -0.855 57.246 58.000 0.169 0.000 0.944 132 F CB 1.880 41.025 39.000 0.241 0.000 1.245 132 F HN 0.137 nan 8.300 nan 0.000 0.477 133 L N 4.163 125.705 121.223 0.533 0.000 2.406 133 L HA 0.525 4.865 4.340 0.000 0.000 0.272 133 L C -2.542 174.541 176.870 0.356 0.000 0.980 133 L CA -2.411 52.661 54.840 0.385 0.000 0.831 133 L CB 2.165 44.451 42.059 0.379 0.000 1.253 133 L HN 0.211 nan 8.230 nan 0.000 0.406 134 P HA 0.211 nan 4.420 nan 0.000 0.279 134 P C -0.959 176.437 177.300 0.160 0.000 1.318 134 P CA -0.092 63.138 63.100 0.217 0.000 0.819 134 P CB 0.359 32.170 31.700 0.185 0.000 0.927 135 L N 6.323 127.655 121.223 0.181 0.000 2.334 135 L HA 0.496 4.837 4.340 0.000 0.000 0.275 135 L C -1.767 175.144 176.870 0.068 0.000 1.036 135 L CA -2.754 52.156 54.840 0.117 0.000 0.807 135 L CB 1.466 43.615 42.059 0.151 0.000 1.231 135 L HN 0.158 nan 8.230 nan 0.000 0.438 136 P HA 0.061 nan 4.420 nan 0.000 0.272 136 P C -0.344 176.946 177.300 -0.016 0.000 1.223 136 P CA -0.207 62.899 63.100 0.010 0.000 0.784 136 P CB 1.123 32.825 31.700 0.003 0.000 0.923 137 V N 0.000 119.898 119.914 -0.027 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 137 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556