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 1mjk_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 E N 1.241 121.448 120.200 0.013 0.000 2.313 2 E HA 0.384 4.749 4.350 0.025 0.000 0.276 2 E C -0.386 176.285 176.600 0.119 0.000 1.031 2 E CA -0.321 56.108 56.400 0.048 0.000 0.857 2 E CB 0.584 30.297 29.700 0.021 0.000 1.040 2 E HN 0.571 nan 8.360 nan 0.000 0.408 3 W N 5.109 126.370 121.300 -0.065 0.000 2.345 3 W HA 0.155 4.828 4.660 0.022 0.000 0.308 3 W C 0.940 177.423 176.519 -0.059 0.000 1.273 3 W CA -0.379 56.928 57.345 -0.063 0.000 1.243 3 W CB 0.784 30.209 29.460 -0.059 0.000 1.260 3 W HN 0.710 nan 8.180 nan 0.000 0.509 4 S N 3.295 118.748 115.700 -0.412 0.000 2.474 4 S HA 0.071 4.556 4.470 0.025 0.000 0.235 4 S C 1.607 175.728 174.600 -0.797 0.000 0.997 4 S CA 0.844 58.766 58.200 -0.463 0.000 0.949 4 S CB -0.336 62.682 63.200 -0.304 0.000 0.766 4 S HN 1.545 nan 8.310 nan 0.000 0.517 5 G N 0.719 108.498 108.800 -1.702 0.000 2.176 5 G HA2 -0.226 3.749 3.960 0.025 0.000 0.232 5 G HA3 -0.226 3.749 3.960 0.025 0.000 0.232 5 G C -0.243 173.754 174.900 -1.505 0.000 0.986 5 G CA -0.018 43.969 45.100 -1.854 0.000 0.643 5 G HN 0.592 nan 8.290 nan 0.000 0.522 6 E N 0.699 120.263 120.200 -1.060 0.000 1.814 6 E HA 0.360 4.725 4.350 0.025 0.000 0.264 6 E C -0.031 176.610 176.600 0.067 0.000 1.179 6 E CA -0.806 55.297 56.400 -0.495 0.000 0.972 6 E CB 0.169 29.843 29.700 -0.044 0.000 1.077 6 E HN 0.440 nan 8.360 nan 0.000 0.417 7 Y N 3.068 123.333 120.300 -0.057 0.000 2.620 7 Y HA 0.044 4.607 4.550 0.021 0.000 0.330 7 Y C -0.310 175.895 175.900 0.510 0.000 1.186 7 Y CA 0.426 58.766 58.100 0.400 0.000 1.467 7 Y CB 0.319 38.885 38.460 0.177 0.000 1.262 7 Y HN 0.340 nan 8.280 nan 0.000 0.550 8 I N 5.605 125.968 120.570 -0.344 0.000 2.466 8 I HA 0.143 4.328 4.170 0.025 0.000 0.289 8 I C -0.328 175.353 176.117 -0.728 0.000 1.026 8 I CA -0.794 60.358 61.300 -0.246 0.000 1.078 8 I CB 1.806 39.773 38.000 -0.054 0.000 1.249 8 I HN 0.533 nan 8.210 nan 0.000 0.429 9 S N 6.715 122.202 115.700 -0.356 0.000 2.516 9 S HA 0.242 4.727 4.470 0.025 0.000 0.282 9 S C -1.627 172.767 174.600 -0.343 0.000 1.286 9 S CA -0.882 57.135 58.200 -0.305 0.000 1.066 9 S CB 0.753 64.062 63.200 0.183 0.000 0.884 9 S HN 0.392 nan 8.310 nan 0.000 0.491 10 P HA 0.124 nan 4.420 nan 0.000 0.240 10 P C -0.943 176.113 177.300 -0.407 0.000 1.190 10 P CA 0.476 63.248 63.100 -0.547 0.000 0.781 10 P CB 0.064 31.312 31.700 -0.753 0.000 0.931 11 Y N 0.147 120.441 120.300 -0.011 0.000 2.323 11 Y HA 0.546 5.109 4.550 0.022 0.000 0.331 11 Y C 0.954 176.903 175.900 0.082 0.000 1.092 11 Y CA -2.484 55.632 58.100 0.026 0.000 1.150 11 Y CB 0.195 38.657 38.460 0.002 0.000 1.200 11 Y HN -0.198 nan 8.280 nan 0.000 0.472 12 A N 3.703 126.670 122.820 0.245 0.000 2.805 12 A HA 0.359 4.694 4.320 0.025 0.000 0.301 12 A C -0.170 177.529 177.584 0.192 0.000 1.557 12 A CA -0.373 51.770 52.037 0.177 0.000 1.254 12 A CB -0.635 18.444 19.000 0.131 0.000 1.114 12 A HN 0.637 nan 8.150 nan 0.000 0.553 13 E N 0.926 121.249 120.200 0.206 0.000 2.255 13 E HA 0.311 4.676 4.350 0.025 0.000 0.256 13 E C -0.407 176.297 176.600 0.174 0.000 0.887 13 E CA -0.207 56.306 56.400 0.189 0.000 0.782 13 E CB 1.648 31.473 29.700 0.207 0.000 1.214 13 E HN 0.845 nan 8.360 nan 0.000 0.417 14 H N 1.558 120.671 119.070 0.071 0.000 1.855 14 H HA 0.195 4.742 4.556 -0.015 0.000 0.178 14 H C 0.998 176.348 175.328 0.037 0.000 0.923 14 H CA 0.758 56.834 56.048 0.047 0.000 0.993 14 H CB 0.635 30.420 29.762 0.037 0.000 1.078 14 H HN 0.714 nan 8.280 nan 0.000 0.349 15 G N 2.358 111.303 108.800 0.242 0.000 2.410 15 G HA2 -0.335 3.640 3.960 0.025 0.000 0.286 15 G HA3 -0.335 3.640 3.960 0.025 0.000 0.286 15 G C 0.361 175.339 174.900 0.129 0.000 0.884 15 G CA 1.587 46.774 45.100 0.145 0.000 1.130 15 G HN 0.569 nan 8.290 nan 0.000 0.492 16 K N -1.521 118.998 120.400 0.198 0.000 2.590 16 K HA 0.209 4.543 4.320 0.025 0.000 0.218 16 K C 1.269 177.946 176.600 0.128 0.000 1.536 16 K CA 0.527 56.893 56.287 0.132 0.000 1.013 16 K CB 1.013 33.565 32.500 0.087 0.000 1.265 16 K HN 0.359 nan 8.250 nan 0.000 0.603 17 K N -0.373 120.121 120.400 0.157 0.000 3.012 17 K HA 0.044 4.379 4.320 0.025 0.000 0.294 17 K C -0.267 176.300 176.600 -0.054 0.000 2.966 17 K CA 0.191 56.515 56.287 0.061 0.000 1.602 17 K CB -0.118 32.431 32.500 0.081 0.000 3.180 17 K HN -0.016 nan 8.250 nan 0.000 0.307 18 S N 0.608 116.185 115.700 -0.205 0.000 2.617 18 S HA 0.193 4.678 4.470 0.025 0.000 0.259 18 S C -0.885 173.308 174.600 -0.678 0.000 1.301 18 S CA 0.133 58.056 58.200 -0.462 0.000 0.984 18 S CB 0.713 63.640 63.200 -0.456 0.000 0.954 18 S HN 0.291 nan 8.310 nan 0.000 0.572 19 E N 1.045 120.990 120.200 -0.424 0.000 2.580 19 E HA 0.214 4.579 4.350 0.025 0.000 0.248 19 E C -0.731 175.781 176.600 -0.146 0.000 1.018 19 E CA -0.236 56.020 56.400 -0.240 0.000 0.775 19 E CB 1.237 30.870 29.700 -0.111 0.000 1.378 19 E HN 0.577 nan 8.360 nan 0.000 0.401 20 Q N 0.236 119.985 119.800 -0.085 0.000 2.291 20 Q HA 0.164 4.519 4.340 0.025 0.000 0.211 20 Q C -0.107 175.914 176.000 0.034 0.000 0.925 20 Q CA -0.044 55.770 55.803 0.019 0.000 0.949 20 Q CB 0.067 28.881 28.738 0.127 0.000 1.015 20 Q HN 0.142 nan 8.270 nan 0.000 0.477 21 V N 0.423 120.347 119.914 0.017 0.000 2.581 21 V HA 0.486 4.620 4.120 0.025 0.000 0.303 21 V C -0.029 176.067 176.094 0.004 0.000 1.041 21 V CA -0.929 61.385 62.300 0.023 0.000 0.907 21 V CB 1.782 33.628 31.823 0.038 0.000 0.994 21 V HN 0.149 nan 8.190 nan 0.000 0.442 22 K N 2.383 122.783 120.400 0.000 0.000 2.306 22 K HA 0.671 5.006 4.320 0.025 0.000 0.236 22 K C -0.969 175.625 176.600 -0.010 0.000 1.013 22 K CA -0.928 55.352 56.287 -0.010 0.000 0.857 22 K CB 2.481 34.971 32.500 -0.018 0.000 1.214 22 K HN 0.540 nan 8.250 nan 0.000 0.449 23 K N 1.445 121.837 120.400 -0.014 0.000 2.324 23 K HA 0.546 4.881 4.320 0.025 0.000 0.253 23 K C -0.317 176.269 176.600 -0.023 0.000 0.932 23 K CA -0.591 55.688 56.287 -0.014 0.000 0.799 23 K CB 1.529 34.024 32.500 -0.008 0.000 1.154 23 K HN 0.575 nan 8.250 nan 0.000 0.425 24 I N -1.632 118.922 120.570 -0.027 0.000 2.828 24 I HA 0.531 4.716 4.170 0.025 0.000 0.302 24 I C -0.756 175.344 176.117 -0.028 0.000 1.101 24 I CA -0.707 60.572 61.300 -0.035 0.000 1.031 24 I CB 2.473 40.440 38.000 -0.056 0.000 1.231 24 I HN 0.277 nan 8.210 nan 0.000 0.427 25 T N 4.255 118.793 114.554 -0.027 0.000 2.824 25 T HA 0.643 5.008 4.350 0.025 0.000 0.280 25 T C -0.308 174.378 174.700 -0.023 0.000 0.995 25 T CA -0.551 61.537 62.100 -0.020 0.000 1.009 25 T CB 1.676 70.535 68.868 -0.015 0.000 0.955 25 T HN 0.677 nan 8.240 nan 0.000 0.452 26 V N 0.228 120.131 119.914 -0.018 0.000 2.876 26 V HA 0.797 4.932 4.120 0.025 0.000 0.312 26 V C -0.351 175.739 176.094 -0.007 0.000 1.085 26 V CA -0.907 61.383 62.300 -0.017 0.000 0.945 26 V CB 2.218 34.028 31.823 -0.022 0.000 1.017 26 V HN 0.748 nan 8.190 nan 0.000 0.428 27 S N 4.619 120.316 115.700 -0.005 0.000 2.438 27 S HA 0.731 5.215 4.470 0.025 0.000 0.293 27 S C -0.296 174.308 174.600 0.007 0.000 1.141 27 S CA -0.338 57.863 58.200 0.001 0.000 1.080 27 S CB 0.403 63.603 63.200 0.001 0.000 0.978 27 S HN 0.654 nan 8.310 nan 0.000 0.479 28 I N 4.394 124.970 120.570 0.010 0.000 2.436 28 I HA 0.347 4.532 4.170 0.025 0.000 0.289 28 I C -2.348 173.778 176.117 0.014 0.000 1.010 28 I CA -2.428 58.881 61.300 0.015 0.000 1.098 28 I CB 1.660 39.670 38.000 0.017 0.000 1.266 28 I HN 0.327 nan 8.210 nan 0.000 0.434 29 P HA 0.124 nan 4.420 nan 0.000 0.271 29 P C 0.672 177.980 177.300 0.014 0.000 1.216 29 P CA -0.474 62.634 63.100 0.014 0.000 0.776 29 P CB 0.829 32.538 31.700 0.016 0.000 0.881 30 L N 2.559 123.789 121.223 0.012 0.000 2.129 30 L HA -0.211 4.144 4.340 0.025 0.000 0.212 30 L C 2.130 179.007 176.870 0.012 0.000 1.087 30 L CA 1.884 56.731 54.840 0.011 0.000 0.757 30 L CB -0.653 41.412 42.059 0.009 0.000 0.896 30 L HN 0.436 nan 8.230 nan 0.000 0.434 31 K N -1.213 119.195 120.400 0.013 0.000 2.148 31 K HA -0.095 4.240 4.320 0.025 0.000 0.204 31 K C 1.912 178.521 176.600 0.015 0.000 1.050 31 K CA 1.161 57.456 56.287 0.013 0.000 0.942 31 K CB 0.123 32.630 32.500 0.012 0.000 0.724 31 K HN 0.196 nan 8.250 nan 0.000 0.446 32 V N 1.282 121.207 119.914 0.018 0.000 2.488 32 V HA -0.187 3.948 4.120 0.025 0.000 0.246 32 V C 2.116 178.224 176.094 0.023 0.000 1.046 32 V CA 0.943 63.256 62.300 0.023 0.000 1.053 32 V CB -0.216 31.624 31.823 0.028 0.000 0.679 32 V HN 0.295 nan 8.190 nan 0.000 0.458 33 L N 0.895 122.130 121.223 0.020 0.000 2.131 33 L HA -0.154 4.201 4.340 0.025 0.000 0.210 33 L C 2.372 179.252 176.870 0.017 0.000 1.092 33 L CA 2.148 56.999 54.840 0.019 0.000 0.759 33 L CB -0.672 41.397 42.059 0.016 0.000 0.903 33 L HN 0.291 nan 8.230 nan 0.000 0.435 34 K N 0.359 120.768 120.400 0.015 0.000 2.026 34 K HA -0.147 4.188 4.320 0.025 0.000 0.208 34 K C 1.892 178.500 176.600 0.014 0.000 1.048 34 K CA 2.177 58.471 56.287 0.013 0.000 0.929 34 K CB -0.610 31.896 32.500 0.011 0.000 0.713 34 K HN 0.471 nan 8.250 nan 0.000 0.439 35 I N 0.436 121.015 120.570 0.016 0.000 2.226 35 I HA -0.241 3.944 4.170 0.025 0.000 0.245 35 I C 2.229 178.358 176.117 0.019 0.000 1.100 35 I CA 0.890 62.200 61.300 0.016 0.000 1.374 35 I CB -0.367 37.644 38.000 0.018 0.000 1.057 35 I HN 0.188 nan 8.210 nan 0.000 0.413 36 L N 0.575 121.812 121.223 0.023 0.000 2.046 36 L HA -0.185 4.170 4.340 0.025 0.000 0.208 36 L C 2.459 179.344 176.870 0.024 0.000 1.077 36 L CA 2.129 56.986 54.840 0.027 0.000 0.747 36 L CB -0.888 41.189 42.059 0.031 0.000 0.896 36 L HN 0.132 nan 8.230 nan 0.000 0.432 37 T N -0.643 113.923 114.554 0.020 0.000 2.867 37 T HA -0.137 4.228 4.350 0.025 0.000 0.268 37 T C 1.451 176.160 174.700 0.014 0.000 1.057 37 T CA 1.364 63.474 62.100 0.017 0.000 1.136 37 T CB -0.325 68.552 68.868 0.014 0.000 0.874 37 T HN 0.383 nan 8.240 nan 0.000 0.466 38 D N 0.774 121.182 120.400 0.013 0.000 2.097 38 D HA -0.066 4.589 4.640 0.025 0.000 0.197 38 D C 2.253 178.560 176.300 0.011 0.000 0.984 38 D CA 0.985 54.991 54.000 0.010 0.000 0.826 38 D CB -0.252 40.553 40.800 0.009 0.000 0.973 38 D HN 0.339 nan 8.370 nan 0.000 0.460 39 E N 1.026 121.235 120.200 0.014 0.000 2.106 39 E HA -0.127 4.238 4.350 0.025 0.000 0.192 39 E C 2.014 178.626 176.600 0.020 0.000 0.984 39 E CA 0.884 57.294 56.400 0.016 0.000 0.806 39 E CB -0.052 29.660 29.700 0.019 0.000 0.750 39 E HN 0.104 nan 8.360 nan 0.000 0.458 40 R N -0.633 119.880 120.500 0.023 0.000 2.092 40 R HA -0.084 4.271 4.340 0.025 0.000 0.231 40 R C 1.793 178.102 176.300 0.014 0.000 1.119 40 R CA 1.836 57.950 56.100 0.023 0.000 0.970 40 R CB -0.330 29.985 30.300 0.026 0.000 0.864 40 R HN 0.199 nan 8.270 nan 0.000 0.440 41 T N 0.368 114.929 114.554 0.011 0.000 2.857 41 T HA -0.068 4.297 4.350 0.025 0.000 0.266 41 T C 1.726 176.428 174.700 0.004 0.000 1.048 41 T CA 0.986 63.090 62.100 0.006 0.000 1.139 41 T CB -0.172 68.700 68.868 0.006 0.000 0.874 41 T HN 0.295 nan 8.240 nan 0.000 0.455 42 R N 0.995 121.498 120.500 0.005 0.000 2.096 42 R HA -0.011 4.344 4.340 0.025 0.000 0.235 42 R C 2.508 178.809 176.300 0.001 0.000 1.127 42 R CA 1.137 57.239 56.100 0.003 0.000 0.968 42 R CB -0.018 30.285 30.300 0.004 0.000 0.861 42 R HN 0.314 nan 8.270 nan 0.000 0.440 43 R N 0.208 120.710 120.500 0.004 0.000 2.075 43 R HA -0.108 4.247 4.340 0.025 0.000 0.232 43 R C 2.387 178.681 176.300 -0.010 0.000 1.126 43 R CA 1.387 57.487 56.100 0.000 0.000 0.963 43 R CB -0.223 30.082 30.300 0.009 0.000 0.858 43 R HN 0.175 nan 8.270 nan 0.000 0.435 44 K N 1.103 121.499 120.400 -0.007 0.000 1.991 44 K HA -0.138 4.197 4.320 0.025 0.000 0.212 44 K C 2.044 178.637 176.600 -0.012 0.000 1.049 44 K CA 1.962 58.242 56.287 -0.012 0.000 0.932 44 K CB -0.117 32.379 32.500 -0.007 0.000 0.717 44 K HN 0.162 nan 8.250 nan 0.000 0.441 45 V N -0.495 119.415 119.914 -0.008 0.000 2.720 45 V HA -0.125 4.010 4.120 0.025 0.000 0.256 45 V C 1.192 177.280 176.094 -0.009 0.000 1.082 45 V CA 1.753 64.049 62.300 -0.008 0.000 1.101 45 V CB -0.598 31.223 31.823 -0.005 0.000 0.693 45 V HN 0.293 nan 8.190 nan 0.000 0.479 46 N N 0.784 119.478 118.700 -0.010 0.000 2.270 46 N HA 0.093 4.848 4.740 0.025 0.000 0.198 46 N C 0.156 175.656 175.510 -0.016 0.000 1.117 46 N CA 0.629 53.672 53.050 -0.011 0.000 0.845 46 N CB -0.207 38.275 38.487 -0.008 0.000 0.980 46 N HN 0.708 nan 8.380 nan 0.000 0.486 47 N N 0.272 118.959 118.700 -0.021 0.000 2.735 47 N HA -0.163 4.592 4.740 0.025 0.000 0.248 47 N C -1.118 174.368 175.510 -0.040 0.000 1.083 47 N CA 0.360 53.392 53.050 -0.030 0.000 0.703 47 N CB -1.152 37.320 38.487 -0.026 0.000 1.005 47 N HN 0.278 nan 8.380 nan 0.000 0.550 48 L N 0.125 121.324 121.223 -0.040 0.000 2.343 48 L HA 0.440 4.795 4.340 0.025 0.000 0.275 48 L C 1.276 178.089 176.870 -0.095 0.000 1.056 48 L CA -0.784 54.027 54.840 -0.049 0.000 0.804 48 L CB 1.074 43.120 42.059 -0.022 0.000 1.203 48 L HN 0.122 nan 8.230 nan 0.000 0.440 49 R N 0.527 120.929 120.500 -0.163 0.000 2.652 49 R HA 0.186 4.541 4.340 0.025 0.000 0.271 49 R C -0.208 175.890 176.300 -0.337 0.000 1.129 49 R CA -0.671 55.207 56.100 -0.370 0.000 1.200 49 R CB 0.144 30.050 30.300 -0.656 0.000 1.146 49 R HN 0.634 nan 8.270 nan 0.000 0.581 50 H N -1.912 117.055 119.070 -0.172 0.000 2.770 50 H HA -0.149 4.421 4.556 0.024 0.000 0.309 50 H C -0.565 174.726 175.328 -0.062 0.000 1.206 50 H CA 0.612 56.547 56.048 -0.190 0.000 1.147 50 H CB -1.695 27.859 29.762 -0.346 0.000 1.422 50 H HN 0.705 nan 8.280 nan 0.000 0.420 51 A N 1.252 124.076 122.820 0.006 0.000 3.202 51 A HA 0.453 4.788 4.320 0.025 0.000 0.258 51 A C 1.008 178.611 177.584 0.031 0.000 1.572 51 A CA 0.481 52.530 52.037 0.020 0.000 1.241 51 A CB -0.028 18.967 19.000 -0.007 0.000 1.127 51 A HN 0.483 nan 8.150 nan 0.000 0.648 52 T N -3.441 111.148 114.554 0.059 0.000 2.896 52 T HA 0.347 4.712 4.350 0.025 0.000 0.297 52 T C 0.581 175.322 174.700 0.068 0.000 1.108 52 T CA -0.809 61.325 62.100 0.056 0.000 1.004 52 T CB 1.072 69.976 68.868 0.061 0.000 1.159 52 T HN 0.102 nan 8.240 nan 0.000 0.499 53 N N 1.309 120.041 118.700 0.054 0.000 2.069 53 N HA -0.113 4.642 4.740 0.025 0.000 0.191 53 N C 2.053 177.602 175.510 0.065 0.000 1.031 53 N CA 1.654 54.736 53.050 0.053 0.000 0.852 53 N CB -0.807 37.703 38.487 0.038 0.000 1.018 53 N HN 0.643 nan 8.380 nan 0.000 0.423 54 S N 1.338 117.078 115.700 0.067 0.000 2.359 54 S HA -0.150 4.335 4.470 0.025 0.000 0.223 54 S C 1.834 176.499 174.600 0.108 0.000 1.039 54 S CA 1.237 59.481 58.200 0.074 0.000 1.042 54 S CB -0.305 62.939 63.200 0.074 0.000 0.915 54 S HN 0.452 nan 8.310 nan 0.000 0.439 55 E N 0.849 121.142 120.200 0.155 0.000 2.077 55 E HA -0.101 4.264 4.350 0.025 0.000 0.193 55 E C 2.099 178.821 176.600 0.204 0.000 0.989 55 E CA 0.929 57.479 56.400 0.250 0.000 0.800 55 E CB -0.312 29.575 29.700 0.312 0.000 0.746 55 E HN 0.396 nan 8.360 nan 0.000 0.452 56 L N 0.532 121.844 121.223 0.148 0.000 2.083 56 L HA -0.189 4.166 4.340 0.025 0.000 0.209 56 L C 2.393 179.320 176.870 0.096 0.000 1.083 56 L CA 0.856 55.764 54.840 0.113 0.000 0.752 56 L CB -0.255 41.855 42.059 0.085 0.000 0.899 56 L HN 0.175 nan 8.230 nan 0.000 0.433 57 L N -1.509 119.768 121.223 0.091 0.000 2.156 57 L HA -0.209 4.146 4.340 0.025 0.000 0.208 57 L C 2.582 179.522 176.870 0.116 0.000 1.095 57 L CA 0.777 55.673 54.840 0.093 0.000 0.770 57 L CB -0.440 41.658 42.059 0.065 0.000 0.914 57 L HN 0.388 nan 8.230 nan 0.000 0.439 58 C N -0.348 119.006 119.300 0.090 0.000 2.457 58 C HA -0.089 4.386 4.460 0.025 0.000 0.278 58 C C 2.612 177.639 174.990 0.062 0.000 1.309 58 C CA 0.305 59.372 59.018 0.082 0.000 1.735 58 C CB -0.531 27.221 27.740 0.019 0.000 1.992 58 C HN 0.501 nan 8.230 nan 0.000 0.493 59 E N 1.185 121.396 120.200 0.018 0.000 2.051 59 E HA -0.185 4.180 4.350 0.025 0.000 0.192 59 E C 2.373 178.997 176.600 0.040 0.000 0.991 59 E CA 1.432 57.816 56.400 -0.026 0.000 0.799 59 E CB -0.253 29.449 29.700 0.005 0.000 0.748 59 E HN 0.650 nan 8.360 nan 0.000 0.449 60 A N 0.915 123.789 122.820 0.090 0.000 1.883 60 A HA -0.215 4.120 4.320 0.025 0.000 0.217 60 A C 2.006 179.698 177.584 0.180 0.000 1.186 60 A CA 1.320 53.434 52.037 0.128 0.000 0.624 60 A CB -0.775 18.302 19.000 0.129 0.000 0.822 60 A HN 0.346 nan 8.150 nan 0.000 0.444 61 F N 0.476 120.482 119.950 0.094 0.000 2.102 61 F HA -0.099 4.442 4.527 0.023 0.000 0.298 61 F C 1.926 177.817 175.800 0.151 0.000 1.105 61 F CA 1.624 59.718 58.000 0.157 0.000 1.239 61 F CB -0.260 38.789 39.000 0.082 0.000 0.991 61 F HN 0.130 nan 8.300 nan 0.000 0.474 62 L N -0.632 120.600 121.223 0.016 0.000 2.083 62 L HA -0.231 4.124 4.340 0.025 0.000 0.209 62 L C 2.488 179.251 176.870 -0.178 0.000 1.083 62 L CA 1.660 56.433 54.840 -0.111 0.000 0.752 62 L CB -0.954 41.052 42.059 -0.087 0.000 0.899 62 L HN 0.267 nan 8.230 nan 0.000 0.433 63 H N 0.050 118.996 119.070 -0.206 0.000 2.326 63 H HA -0.081 4.489 4.556 0.024 0.000 0.301 63 H C 2.128 177.306 175.328 -0.249 0.000 1.081 63 H CA 1.577 57.484 56.048 -0.235 0.000 1.334 63 H CB 0.085 29.740 29.762 -0.178 0.000 1.385 63 H HN 0.227 nan 8.280 nan 0.000 0.504 64 A N -0.353 122.246 122.820 -0.368 0.000 1.873 64 A HA -0.066 4.269 4.320 0.025 0.000 0.215 64 A C 1.909 179.034 177.584 -0.766 0.000 1.186 64 A CA 1.477 53.182 52.037 -0.554 0.000 0.616 64 A CB -0.841 17.920 19.000 -0.399 0.000 0.823 64 A HN 0.467 nan 8.150 nan 0.000 0.442 65 F N -0.363 119.267 119.950 -0.533 0.000 2.746 65 F HA 0.079 4.621 4.527 0.025 0.000 0.297 65 F C 2.319 177.929 175.800 -0.317 0.000 1.113 65 F CA 1.283 58.987 58.000 -0.493 0.000 1.367 65 F CB 0.359 38.882 39.000 -0.796 0.000 1.111 65 F HN 0.355 nan 8.300 nan 0.000 0.590 66 T N -5.198 109.256 114.554 -0.166 0.000 2.958 66 T HA 0.424 4.788 4.350 0.025 0.000 0.256 66 T C 1.665 176.361 174.700 -0.007 0.000 0.983 66 T CA 0.558 62.646 62.100 -0.019 0.000 0.924 66 T CB 0.586 69.494 68.868 0.067 0.000 1.136 66 T HN 0.252 nan 8.240 nan 0.000 0.506 67 G N 1.445 110.110 108.800 -0.225 0.000 2.157 67 G HA2 -0.264 3.711 3.960 0.025 0.000 0.239 67 G HA3 -0.264 3.711 3.960 0.025 0.000 0.239 67 G C -0.124 174.505 174.900 -0.451 0.000 0.982 67 G CA 0.167 45.101 45.100 -0.276 0.000 0.650 67 G HN 0.884 nan 8.290 nan 0.000 0.527 68 Q N 1.070 120.442 119.800 -0.713 0.000 2.274 68 Q HA 0.373 4.728 4.340 0.025 0.000 0.280 68 Q C -2.087 173.587 176.000 -0.544 0.000 1.047 68 Q CA -1.303 53.767 55.803 -1.221 0.000 0.907 68 Q CB 0.617 28.842 28.738 -0.855 0.000 1.171 68 Q HN 0.235 nan 8.270 nan 0.000 0.381 69 P HA -0.071 nan 4.420 nan 0.000 0.266 69 P C -0.867 176.304 177.300 -0.217 0.000 1.195 69 P CA 0.398 63.344 63.100 -0.257 0.000 0.768 69 P CB 0.503 32.052 31.700 -0.251 0.000 0.838 70 L N 4.990 126.067 121.223 -0.244 0.000 2.421 70 L HA 0.407 4.762 4.340 0.025 0.000 0.263 70 L C -1.612 175.190 176.870 -0.113 0.000 1.122 70 L CA -1.922 52.793 54.840 -0.209 0.000 0.804 70 L CB 0.355 42.223 42.059 -0.318 0.000 1.150 70 L HN 0.294 nan 8.230 nan 0.000 0.457 71 P HA 0.107 nan 4.420 nan 0.000 0.278 71 P C -1.342 175.950 177.300 -0.013 0.000 1.238 71 P CA -0.397 62.704 63.100 0.001 0.000 0.794 71 P CB 1.154 32.900 31.700 0.077 0.000 0.955 72 D N 0.389 120.784 120.400 -0.009 0.000 2.312 72 D HA 0.047 4.702 4.640 0.025 0.000 0.248 72 D C 0.801 177.104 176.300 0.005 0.000 1.086 72 D CA -0.291 53.702 54.000 -0.011 0.000 0.948 72 D CB 0.599 41.391 40.800 -0.013 0.000 1.162 72 D HN 0.140 nan 8.370 nan 0.000 0.446 73 D N 1.409 121.810 120.400 0.001 0.000 2.182 73 D HA -0.137 4.518 4.640 0.025 0.000 0.201 73 D C 1.729 178.034 176.300 0.007 0.000 0.986 73 D CA 1.234 55.237 54.000 0.006 0.000 0.847 73 D CB -0.269 40.531 40.800 -0.000 0.000 0.942 73 D HN 0.442 nan 8.370 nan 0.000 0.467 74 A N 0.671 123.494 122.820 0.004 0.000 1.969 74 A HA -0.162 4.173 4.320 0.025 0.000 0.218 74 A C 1.748 179.339 177.584 0.012 0.000 1.169 74 A CA 1.377 53.417 52.037 0.005 0.000 0.635 74 A CB -0.226 18.776 19.000 0.002 0.000 0.810 74 A HN 0.069 nan 8.150 nan 0.000 0.445 75 D N -0.058 120.353 120.400 0.020 0.000 2.269 75 D HA -0.038 4.617 4.640 0.025 0.000 0.208 75 D C 1.400 177.735 176.300 0.059 0.000 0.963 75 D CA 0.745 54.766 54.000 0.036 0.000 0.864 75 D CB -0.104 40.719 40.800 0.038 0.000 0.936 75 D HN 0.452 nan 8.370 nan 0.000 0.505 76 L N 0.105 121.358 121.223 0.050 0.000 2.612 76 L HA 0.138 4.493 4.340 0.025 0.000 0.230 76 L C 2.005 178.868 176.870 -0.010 0.000 1.140 76 L CA 0.209 55.077 54.840 0.046 0.000 0.896 76 L CB 0.148 42.236 42.059 0.048 0.000 1.065 76 L HN -0.169 nan 8.230 nan 0.000 0.447 77 R N -1.105 119.393 120.500 -0.003 0.000 2.369 77 R HA 0.109 4.464 4.340 0.025 0.000 0.210 77 R C 1.619 177.913 176.300 -0.010 0.000 0.881 77 R CA -0.232 55.857 56.100 -0.018 0.000 1.031 77 R CB 0.483 30.776 30.300 -0.012 0.000 1.184 77 R HN 0.164 nan 8.270 nan 0.000 0.581 78 K N 1.187 121.592 120.400 0.009 0.000 2.006 78 K HA -0.181 4.154 4.320 0.025 0.000 0.231 78 K C 0.418 177.029 176.600 0.018 0.000 0.989 78 K CA 1.655 57.953 56.287 0.018 0.000 1.076 78 K CB -0.006 32.514 32.500 0.033 0.000 0.715 78 K HN 0.109 nan 8.250 nan 0.000 0.490 79 E N -1.995 118.227 120.200 0.037 0.000 2.368 79 E HA 0.253 4.618 4.350 0.025 0.000 0.257 79 E C 0.667 177.313 176.600 0.077 0.000 1.022 79 E CA -0.852 55.573 56.400 0.042 0.000 0.886 79 E CB 1.101 30.830 29.700 0.049 0.000 1.740 79 E HN 0.032 nan 8.360 nan 0.000 0.456 80 R N 0.086 120.639 120.500 0.089 0.000 2.257 80 R HA 0.160 4.515 4.340 0.025 0.000 0.195 80 R C 1.955 178.360 176.300 0.175 0.000 0.921 80 R CA 0.458 56.643 56.100 0.143 0.000 1.069 80 R CB -0.368 29.997 30.300 0.109 0.000 1.115 80 R HN 0.404 nan 8.270 nan 0.000 0.571 81 S N 0.863 116.637 115.700 0.123 0.000 2.515 81 S HA -0.076 4.409 4.470 0.025 0.000 0.231 81 S C 0.052 174.744 174.600 0.153 0.000 0.987 81 S CA 0.703 58.974 58.200 0.118 0.000 0.936 81 S CB 0.042 63.283 63.200 0.069 0.000 0.766 81 S HN 0.103 nan 8.310 nan 0.000 0.528 82 D N 0.689 121.174 120.400 0.142 0.000 2.468 82 D HA 0.195 4.850 4.640 0.025 0.000 0.272 82 D C 0.485 176.852 176.300 0.112 0.000 1.221 82 D CA -0.288 53.782 54.000 0.118 0.000 0.860 82 D CB 0.783 41.627 40.800 0.073 0.000 1.190 82 D HN 0.594 nan 8.370 nan 0.000 0.509 83 E N 1.495 121.778 120.200 0.139 0.000 2.431 83 E HA 0.160 4.525 4.350 0.025 0.000 0.200 83 E C 0.395 176.978 176.600 -0.028 0.000 0.995 83 E CA -0.170 56.311 56.400 0.134 0.000 0.915 83 E CB 0.352 30.226 29.700 0.289 0.000 0.930 83 E HN 0.288 nan 8.360 nan 0.000 0.496 84 I N 3.684 124.100 120.570 -0.256 0.000 2.662 84 I HA 0.083 4.268 4.170 0.025 0.000 0.285 84 I C -2.076 173.914 176.117 -0.212 0.000 1.161 84 I CA -1.897 59.091 61.300 -0.520 0.000 1.415 84 I CB 0.126 37.726 38.000 -0.666 0.000 1.385 84 I HN -0.091 nan 8.210 nan 0.000 0.552 85 P HA -0.041 nan 4.420 nan 0.000 0.264 85 P C 0.535 177.800 177.300 -0.059 0.000 1.183 85 P CA 0.020 63.085 63.100 -0.058 0.000 0.763 85 P CB 0.503 32.175 31.700 -0.047 0.000 0.807 86 E N 2.656 122.837 120.200 -0.031 0.000 2.130 86 E HA -0.225 4.140 4.350 0.025 0.000 0.196 86 E C 1.931 178.523 176.600 -0.013 0.000 0.998 86 E CA 1.891 58.279 56.400 -0.020 0.000 0.806 86 E CB -0.731 28.963 29.700 -0.010 0.000 0.738 86 E HN 0.517 nan 8.360 nan 0.000 0.459 87 A N 1.210 124.021 122.820 -0.016 0.000 1.969 87 A HA -0.028 4.307 4.320 0.025 0.000 0.218 87 A C 2.397 179.994 177.584 0.022 0.000 1.169 87 A CA 1.822 53.857 52.037 -0.004 0.000 0.635 87 A CB -0.416 18.572 19.000 -0.020 0.000 0.810 87 A HN 0.266 nan 8.150 nan 0.000 0.445 88 A N -0.067 122.754 122.820 0.003 0.000 1.898 88 A HA -0.117 4.218 4.320 0.025 0.000 0.216 88 A C 2.094 179.774 177.584 0.160 0.000 1.181 88 A CA 1.686 53.777 52.037 0.090 0.000 0.620 88 A CB -0.390 18.591 19.000 -0.031 0.000 0.819 88 A HN 0.520 nan 8.150 nan 0.000 0.442 89 K N -0.607 119.810 120.400 0.027 0.000 2.057 89 K HA -0.195 4.140 4.320 0.025 0.000 0.207 89 K C 2.108 178.715 176.600 0.011 0.000 1.049 89 K CA 1.549 57.834 56.287 -0.004 0.000 0.931 89 K CB -0.094 32.391 32.500 -0.025 0.000 0.714 89 K HN 0.469 nan 8.250 nan 0.000 0.440 90 E N 1.477 121.691 120.200 0.024 0.000 2.077 90 E HA -0.140 4.225 4.350 0.025 0.000 0.193 90 E C 1.662 178.280 176.600 0.030 0.000 0.989 90 E CA 1.291 57.703 56.400 0.020 0.000 0.800 90 E CB -0.160 29.551 29.700 0.019 0.000 0.746 90 E HN 0.281 nan 8.360 nan 0.000 0.452 91 I N -0.170 120.451 120.570 0.084 0.000 2.493 91 I HA -0.219 3.966 4.170 0.025 0.000 0.254 91 I C 2.394 178.503 176.117 -0.013 0.000 1.160 91 I CA 0.761 62.119 61.300 0.096 0.000 1.445 91 I CB -0.245 37.915 38.000 0.266 0.000 1.086 91 I HN 0.182 nan 8.210 nan 0.000 0.433 92 M N 0.047 119.621 119.600 -0.043 0.000 2.099 92 M HA -0.176 4.319 4.480 0.025 0.000 0.262 92 M C 2.487 178.698 176.300 -0.149 0.000 1.067 92 M CA 1.869 57.043 55.300 -0.210 0.000 1.124 92 M CB -0.355 32.108 32.600 -0.228 0.000 1.353 92 M HN 0.079 nan 8.290 nan 0.000 0.410 93 R N 0.187 120.641 120.500 -0.077 0.000 2.081 93 R HA -0.145 4.210 4.340 0.025 0.000 0.235 93 R C 1.937 178.207 176.300 -0.051 0.000 1.131 93 R CA 1.452 57.521 56.100 -0.052 0.000 0.960 93 R CB -0.425 29.859 30.300 -0.026 0.000 0.856 93 R HN 0.499 nan 8.270 nan 0.000 0.436 94 E N -0.006 120.168 120.200 -0.044 0.000 2.204 94 E HA -0.122 4.242 4.350 0.025 0.000 0.195 94 E C 1.448 178.013 176.600 -0.058 0.000 0.990 94 E CA 0.781 57.159 56.400 -0.038 0.000 0.821 94 E CB 0.118 29.806 29.700 -0.021 0.000 0.750 94 E HN 0.268 nan 8.360 nan 0.000 0.477 95 M N -0.864 118.679 119.600 -0.096 0.000 2.431 95 M HA 0.165 4.660 4.480 0.025 0.000 0.237 95 M C 1.122 177.356 176.300 -0.109 0.000 1.130 95 M CA 0.548 55.776 55.300 -0.121 0.000 1.002 95 M CB 0.814 33.292 32.600 -0.203 0.000 1.524 95 M HN 0.252 nan 8.290 nan 0.000 0.482 96 G N 1.867 110.616 108.800 -0.084 0.000 2.157 96 G HA2 -0.225 3.749 3.960 0.025 0.000 0.248 96 G HA3 -0.225 3.749 3.960 0.025 0.000 0.248 96 G C 0.114 174.979 174.900 -0.058 0.000 0.979 96 G CA -0.236 44.829 45.100 -0.058 0.000 0.650 96 G HN 0.475 nan 8.290 nan 0.000 0.529 97 I N 1.015 121.521 120.570 -0.106 0.000 2.354 97 I HA 0.250 4.435 4.170 0.025 0.000 0.292 97 I C 0.381 176.457 176.117 -0.068 0.000 0.989 97 I CA -0.672 60.564 61.300 -0.107 0.000 1.188 97 I CB 1.624 39.447 38.000 -0.294 0.000 1.342 97 I HN 0.204 nan 8.210 nan 0.000 0.457 98 N N 7.565 126.280 118.700 0.025 0.000 2.408 98 N HA 0.223 4.978 4.740 0.025 0.000 0.257 98 N C -1.935 173.637 175.510 0.103 0.000 1.064 98 N CA -1.548 51.532 53.050 0.050 0.000 0.952 98 N CB 1.535 40.063 38.487 0.069 0.000 1.093 98 N HN 0.283 nan 8.380 nan 0.000 0.490 99 P HA -0.122 nan 4.420 nan 0.000 0.218 99 P C 0.648 178.053 177.300 0.175 0.000 1.149 99 P CA 0.913 64.072 63.100 0.097 0.000 0.817 99 P CB 0.303 32.014 31.700 0.020 0.000 0.785 100 E N -0.929 119.346 120.200 0.125 0.000 2.150 100 E HA -0.087 4.278 4.350 0.025 0.000 0.193 100 E C 1.564 178.242 176.600 0.130 0.000 0.985 100 E CA 1.691 58.159 56.400 0.114 0.000 0.814 100 E CB -0.904 28.840 29.700 0.073 0.000 0.752 100 E HN 0.390 nan 8.360 nan 0.000 0.466 101 T N -3.144 111.504 114.554 0.156 0.000 3.092 101 T HA 0.039 4.403 4.350 0.025 0.000 0.258 101 T C 0.367 175.187 174.700 0.200 0.000 1.031 101 T CA -0.566 61.617 62.100 0.139 0.000 0.925 101 T CB -0.219 68.712 68.868 0.105 0.000 1.036 101 T HN 0.130 nan 8.240 nan 0.000 0.544 102 W N 2.631 123.979 121.300 0.080 0.000 2.287 102 W HA 0.463 5.147 4.660 0.041 0.000 0.313 102 W C -1.093 175.520 176.519 0.157 0.000 1.267 102 W CA -0.468 56.952 57.345 0.125 0.000 1.201 102 W CB 0.646 30.203 29.460 0.163 0.000 1.196 102 W HN 0.151 nan 8.180 nan 0.000 0.536 103 E N 4.796 124.675 120.200 -0.535 0.000 2.197 103 E HA 0.263 4.628 4.350 0.025 0.000 0.281 103 E C -0.897 175.429 176.600 -0.455 0.000 0.995 103 E CA -0.054 56.075 56.400 -0.451 0.000 0.808 103 E CB 1.246 30.715 29.700 -0.384 0.000 1.093 103 E HN 0.361 nan 8.360 nan 0.000 0.394 104 Y N 0.000 120.218 120.300 -0.136 0.000 2.660 104 Y HA 0.000 4.573 4.550 0.038 0.000 0.201 104 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 104 Y CB 0.000 38.690 38.460 0.383 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758