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 1r4c_1_H DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.912 174.900 0.020 0.000 0.946 11 G CA 0.000 45.109 45.100 0.016 0.000 0.502 12 G N 2.025 110.837 108.800 0.020 0.000 4.259 12 G HA2 0.331 4.291 3.960 0.000 0.000 0.193 12 G HA3 0.331 4.291 3.960 0.000 0.000 0.193 12 G C -2.314 172.599 174.900 0.022 0.000 1.373 12 G CA -0.113 45.001 45.100 0.024 0.000 1.011 12 G HN 0.525 nan 8.290 nan 0.000 0.408 13 P HA 0.302 nan 4.420 nan 0.000 0.243 13 P C -0.349 176.960 177.300 0.015 0.000 1.134 13 P CA 0.446 63.556 63.100 0.017 0.000 1.109 13 P CB 0.113 31.822 31.700 0.014 0.000 1.140 14 M N 2.755 122.365 119.600 0.016 0.000 2.249 14 M HA 0.157 4.637 4.480 0.000 0.000 0.351 14 M C 0.145 176.452 176.300 0.012 0.000 1.180 14 M CA -0.612 54.697 55.300 0.014 0.000 1.127 14 M CB 0.134 32.743 32.600 0.016 0.000 1.546 14 M HN 0.128 nan 8.290 nan 0.000 0.461 15 D N 1.944 122.350 120.400 0.010 0.000 2.383 15 D HA 0.376 5.016 4.640 0.000 0.000 0.233 15 D C -0.842 175.464 176.300 0.009 0.000 1.233 15 D CA 0.705 54.711 54.000 0.009 0.000 0.881 15 D CB 0.283 41.088 40.800 0.007 0.000 1.212 15 D HN 0.694 nan 8.370 nan 0.000 0.467 16 A N 0.451 123.276 122.820 0.008 0.000 2.488 16 A HA 0.493 4.813 4.320 0.000 0.000 0.295 16 A C -0.529 177.059 177.584 0.007 0.000 1.045 16 A CA -0.801 51.241 52.037 0.008 0.000 0.703 16 A CB 1.405 20.411 19.000 0.009 0.000 1.271 16 A HN 0.314 nan 8.150 nan 0.000 0.400 17 S N 1.104 116.808 115.700 0.006 0.000 2.533 17 S HA 0.184 4.654 4.470 0.000 0.000 0.282 17 S C 1.770 176.374 174.600 0.006 0.000 1.304 17 S CA -0.245 57.959 58.200 0.006 0.000 1.063 17 S CB 0.985 64.188 63.200 0.005 0.000 0.881 17 S HN 0.855 nan 8.310 nan 0.000 0.493 18 V N 2.978 122.895 119.914 0.005 0.000 2.418 18 V HA -0.247 3.874 4.120 0.000 0.000 0.258 18 V C 1.397 177.494 176.094 0.006 0.000 1.088 18 V CA 2.348 64.650 62.300 0.004 0.000 1.091 18 V CB -0.891 30.933 31.823 0.002 0.000 0.669 18 V HN 0.993 nan 8.190 nan 0.000 0.461 19 E N -1.035 119.169 120.200 0.007 0.000 4.129 19 E HA 0.392 4.742 4.350 0.000 0.000 0.222 19 E C -0.038 176.568 176.600 0.009 0.000 1.179 19 E CA -0.241 56.164 56.400 0.009 0.000 1.334 19 E CB 0.292 29.997 29.700 0.008 0.000 1.202 19 E HN 0.545 nan 8.360 nan 0.000 0.428 20 E N 1.214 121.419 120.200 0.009 0.000 2.371 20 E HA 0.021 4.371 4.350 0.000 0.000 0.257 20 E C 0.335 176.942 176.600 0.011 0.000 1.134 20 E CA -0.089 56.316 56.400 0.009 0.000 0.919 20 E CB 0.827 30.532 29.700 0.008 0.000 1.025 20 E HN 0.329 nan 8.360 nan 0.000 0.438 21 E N 1.221 121.426 120.200 0.009 0.000 2.045 21 E HA -0.271 4.079 4.350 0.000 0.000 0.212 21 E C 1.762 178.369 176.600 0.012 0.000 1.039 21 E CA 1.569 57.975 56.400 0.010 0.000 0.860 21 E CB -0.398 29.306 29.700 0.007 0.000 0.776 21 E HN 0.767 nan 8.360 nan 0.000 0.467 22 G N 0.715 109.520 108.800 0.008 0.000 2.450 22 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 22 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 22 G C 1.754 176.663 174.900 0.015 0.000 1.130 22 G CA 0.992 46.096 45.100 0.007 0.000 0.760 22 G HN 0.141 nan 8.290 nan 0.000 0.557 23 V N 0.721 120.644 119.914 0.016 0.000 2.295 23 V HA -0.144 3.976 4.120 0.000 0.000 0.246 23 V C 2.996 179.108 176.094 0.030 0.000 1.049 23 V CA 1.711 64.024 62.300 0.021 0.000 1.024 23 V CB -0.400 31.432 31.823 0.016 0.000 0.648 23 V HN 0.216 nan 8.190 nan 0.000 0.447 24 R N 0.187 120.703 120.500 0.027 0.000 2.081 24 R HA -0.085 4.256 4.340 0.000 0.000 0.235 24 R C 2.404 178.732 176.300 0.048 0.000 1.131 24 R CA 1.426 57.545 56.100 0.033 0.000 0.960 24 R CB -0.672 29.644 30.300 0.026 0.000 0.856 24 R HN 0.500 nan 8.270 nan 0.000 0.436 25 R N 0.029 120.556 120.500 0.045 0.000 2.075 25 R HA -0.006 4.335 4.340 0.000 0.000 0.232 25 R C 2.272 178.630 176.300 0.096 0.000 1.126 25 R CA 1.387 57.523 56.100 0.059 0.000 0.963 25 R CB -0.355 29.964 30.300 0.031 0.000 0.858 25 R HN 0.194 nan 8.270 nan 0.000 0.435 26 A N 1.117 123.983 122.820 0.078 0.000 1.930 26 A HA -0.141 4.179 4.320 0.000 0.000 0.217 26 A C 2.055 179.735 177.584 0.160 0.000 1.175 26 A CA 0.974 53.084 52.037 0.122 0.000 0.627 26 A CB -0.440 18.604 19.000 0.073 0.000 0.815 26 A HN 0.245 nan 8.150 nan 0.000 0.443 27 L N 0.290 121.570 121.223 0.095 0.000 1.989 27 L HA -0.193 4.147 4.340 0.000 0.000 0.211 27 L C 1.727 178.642 176.870 0.075 0.000 1.071 27 L CA 2.694 57.574 54.840 0.067 0.000 0.749 27 L CB -0.734 41.347 42.059 0.036 0.000 0.890 27 L HN 0.340 nan 8.230 nan 0.000 0.431 28 D N -0.791 119.664 120.400 0.092 0.000 2.116 28 D HA -0.269 4.371 4.640 0.000 0.000 0.193 28 D C 2.030 178.401 176.300 0.118 0.000 0.998 28 D CA 1.806 55.863 54.000 0.095 0.000 0.836 28 D CB -0.455 40.404 40.800 0.098 0.000 0.951 28 D HN 0.445 nan 8.370 nan 0.000 0.449 29 F N 1.618 121.586 119.950 0.030 0.000 2.095 29 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 29 F C 2.198 178.022 175.800 0.039 0.000 1.104 29 F CA 1.801 59.820 58.000 0.032 0.000 1.232 29 F CB -0.394 38.620 39.000 0.024 0.000 0.987 29 F HN -0.050 nan 8.300 nan 0.000 0.475 30 A N -0.059 122.730 122.820 -0.052 0.000 1.902 30 A HA -0.109 4.212 4.320 0.000 0.000 0.217 30 A C 2.321 179.833 177.584 -0.120 0.000 1.181 30 A CA 1.919 53.870 52.037 -0.143 0.000 0.623 30 A CB -1.414 17.596 19.000 0.017 0.000 0.818 30 A HN 0.293 nan 8.150 nan 0.000 0.443 31 V N 0.077 119.955 119.914 -0.060 0.000 2.332 31 V HA -0.213 3.907 4.120 0.000 0.000 0.248 31 V C 2.831 178.918 176.094 -0.011 0.000 1.055 31 V CA 1.987 64.265 62.300 -0.037 0.000 1.038 31 V CB -1.517 30.282 31.823 -0.040 0.000 0.651 31 V HN 0.624 nan 8.190 nan 0.000 0.450 32 G N -0.290 108.479 108.800 -0.051 0.000 2.476 32 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 32 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 32 G C 1.468 176.300 174.900 -0.114 0.000 1.164 32 G CA 0.863 45.931 45.100 -0.053 0.000 0.768 32 G HN 0.512 nan 8.290 nan 0.000 0.560 33 E N -0.296 119.753 120.200 -0.252 0.000 2.107 33 E HA -0.088 4.262 4.350 0.000 0.000 0.191 33 E C 2.023 178.566 176.600 -0.096 0.000 0.982 33 E CA 0.583 56.846 56.400 -0.228 0.000 0.809 33 E CB -0.407 29.067 29.700 -0.376 0.000 0.756 33 E HN 0.624 nan 8.360 nan 0.000 0.459 34 Y N 2.569 122.775 120.300 -0.157 0.000 2.145 34 Y HA -0.187 4.364 4.550 0.000 0.000 0.286 34 Y C 1.928 177.774 175.900 -0.090 0.000 1.145 34 Y CA 1.713 59.748 58.100 -0.109 0.000 1.148 34 Y CB -0.145 38.252 38.460 -0.105 0.000 0.981 34 Y HN -0.013 nan 8.280 nan 0.000 0.507 35 N N 0.521 119.230 118.700 0.014 0.000 2.188 35 N HA -0.178 4.562 4.740 0.000 0.000 0.184 35 N C 1.832 177.285 175.510 -0.094 0.000 1.018 35 N CA 1.294 54.315 53.050 -0.050 0.000 0.858 35 N CB -0.308 38.198 38.487 0.032 0.000 0.989 35 N HN 0.421 nan 8.380 nan 0.000 0.426 36 K N 0.821 121.174 120.400 -0.078 0.000 2.097 36 K HA -0.014 4.307 4.320 0.000 0.000 0.206 36 K C 1.756 178.295 176.600 -0.103 0.000 1.049 36 K CA 1.205 57.450 56.287 -0.071 0.000 0.933 36 K CB 0.041 32.503 32.500 -0.063 0.000 0.717 36 K HN 0.084 nan 8.250 nan 0.000 0.442 37 A N 0.600 123.326 122.820 -0.156 0.000 2.081 37 A HA 0.016 4.336 4.320 0.000 0.000 0.214 37 A C 1.055 178.511 177.584 -0.214 0.000 1.158 37 A CA 0.542 52.479 52.037 -0.166 0.000 0.724 37 A CB -0.171 18.730 19.000 -0.165 0.000 0.826 37 A HN 0.408 nan 8.150 nan 0.000 0.463 38 S N -0.655 114.858 115.700 -0.312 0.000 2.614 38 S HA 0.210 4.680 4.470 0.000 0.000 0.265 38 S C 0.262 174.768 174.600 -0.155 0.000 1.303 38 S CA -0.011 58.011 58.200 -0.297 0.000 1.000 38 S CB 0.515 63.452 63.200 -0.439 0.000 0.935 38 S HN 0.422 nan 8.310 nan 0.000 0.551 39 N N 0.236 118.869 118.700 -0.111 0.000 2.280 39 N HA 0.075 4.816 4.740 0.000 0.000 0.192 39 N C -0.591 174.891 175.510 -0.047 0.000 1.109 39 N CA -0.110 52.900 53.050 -0.067 0.000 0.855 39 N CB 0.132 38.589 38.487 -0.051 0.000 0.974 39 N HN 0.626 nan 8.380 nan 0.000 0.482 40 D N 1.237 121.614 120.400 -0.038 0.000 2.399 40 D HA -0.028 4.612 4.640 0.000 0.000 0.241 40 D C 1.283 177.572 176.300 -0.018 0.000 1.133 40 D CA 0.039 54.043 54.000 0.008 0.000 0.890 40 D CB 0.893 41.732 40.800 0.065 0.000 1.201 40 D HN 0.156 nan 8.370 nan 0.000 0.432 41 M N 1.204 120.761 119.600 -0.072 0.000 2.447 41 M HA 0.070 4.551 4.480 0.000 0.000 0.264 41 M C -0.151 176.037 176.300 -0.187 0.000 1.095 41 M CA 0.373 55.568 55.300 -0.175 0.000 1.125 41 M CB 0.022 32.444 32.600 -0.296 0.000 1.389 41 M HN 0.090 nan 8.290 nan 0.000 0.459 42 Y N 0.723 121.047 120.300 0.039 0.000 2.335 42 Y HA 0.365 4.915 4.550 0.000 0.000 0.323 42 Y C 0.173 176.135 175.900 0.104 0.000 1.224 42 Y CA -0.940 57.201 58.100 0.069 0.000 1.241 42 Y CB 0.340 38.836 38.460 0.060 0.000 1.235 42 Y HN 0.103 nan 8.280 nan 0.000 0.492 43 H N 0.323 119.526 119.070 0.222 0.000 2.580 43 H HA 0.432 4.988 4.556 -0.000 0.000 0.322 43 H C -0.729 174.679 175.328 0.135 0.000 1.082 43 H CA -0.158 55.974 56.048 0.141 0.000 1.383 43 H CB 0.707 30.530 29.762 0.101 0.000 1.450 43 H HN 0.588 nan 8.280 nan 0.000 0.505 44 S N 4.335 119.867 115.700 -0.280 0.000 2.565 44 S HA 0.500 4.970 4.470 0.000 0.000 0.290 44 S C -0.568 173.769 174.600 -0.437 0.000 1.150 44 S CA -0.964 57.112 58.200 -0.207 0.000 1.058 44 S CB 0.867 64.059 63.200 -0.014 0.000 1.032 44 S HN 0.805 nan 8.310 nan 0.000 0.510 45 R N 0.250 120.645 120.500 -0.176 0.000 2.836 45 R HA 0.817 5.158 4.340 0.000 0.000 0.269 45 R C -1.073 175.176 176.300 -0.085 0.000 1.010 45 R CA -1.137 54.907 56.100 -0.093 0.000 0.930 45 R CB 1.149 31.492 30.300 0.071 0.000 1.218 45 R HN 0.531 nan 8.270 nan 0.000 0.473 46 A N 1.783 124.565 122.820 -0.065 0.000 2.454 46 A HA 0.193 4.513 4.320 0.000 0.000 0.260 46 A C 0.574 178.134 177.584 -0.040 0.000 1.106 46 A CA -0.621 51.375 52.037 -0.068 0.000 0.780 46 A CB 0.394 19.362 19.000 -0.053 0.000 1.044 46 A HN 0.711 nan 8.150 nan 0.000 0.498 47 L N 1.356 122.550 121.223 -0.048 0.000 2.162 47 L HA 0.201 4.542 4.340 0.000 0.000 0.205 47 L C 0.799 177.653 176.870 -0.026 0.000 1.086 47 L CA 1.882 56.703 54.840 -0.032 0.000 0.778 47 L CB -0.428 41.609 42.059 -0.035 0.000 0.928 47 L HN 0.847 nan 8.230 nan 0.000 0.446 48 Q N -1.084 118.696 119.800 -0.033 0.000 2.403 48 Q HA 0.330 4.670 4.340 0.000 0.000 0.267 48 Q C -1.833 174.150 176.000 -0.028 0.000 0.991 48 Q CA -0.585 55.203 55.803 -0.025 0.000 0.906 48 Q CB 1.874 30.599 28.738 -0.021 0.000 1.422 48 Q HN -0.140 nan 8.270 nan 0.000 0.400 49 V N 4.777 124.679 119.914 -0.020 0.000 2.387 49 V HA 0.073 4.193 4.120 0.000 0.000 0.260 49 V C 1.234 177.320 176.094 -0.015 0.000 1.054 49 V CA 0.381 62.671 62.300 -0.018 0.000 0.967 49 V CB 0.669 32.487 31.823 -0.009 0.000 1.036 49 V HN 0.745 nan 8.190 nan 0.000 0.481 50 V N 3.724 123.628 119.914 -0.018 0.000 2.719 50 V HA 0.237 4.357 4.120 0.000 0.000 0.252 50 V C 0.887 176.976 176.094 -0.009 0.000 1.065 50 V CA 1.034 63.326 62.300 -0.014 0.000 1.086 50 V CB -0.190 31.623 31.823 -0.017 0.000 0.700 50 V HN 0.802 nan 8.190 nan 0.000 0.467 51 R N -0.221 120.275 120.500 -0.007 0.000 2.561 51 R HA 0.676 5.016 4.340 0.000 0.000 0.266 51 R C -1.652 174.647 176.300 -0.001 0.000 1.091 51 R CA 0.124 56.222 56.100 -0.003 0.000 0.927 51 R CB 2.012 32.311 30.300 -0.003 0.000 1.240 51 R HN 0.449 nan 8.270 nan 0.000 0.449 52 A N 4.064 126.886 122.820 0.003 0.000 2.422 52 A HA 0.800 5.120 4.320 0.000 0.000 0.302 52 A C -1.224 176.365 177.584 0.007 0.000 1.041 52 A CA -0.833 51.208 52.037 0.006 0.000 0.708 52 A CB 1.642 20.646 19.000 0.007 0.000 1.257 52 A HN 0.596 nan 8.150 nan 0.000 0.414 53 R N 1.062 121.568 120.500 0.009 0.000 2.740 53 R HA 0.571 4.911 4.340 0.000 0.000 0.273 53 R C -1.129 175.178 176.300 0.012 0.000 0.998 53 R CA -0.599 55.508 56.100 0.010 0.000 0.900 53 R CB 2.438 32.744 30.300 0.011 0.000 1.223 53 R HN 0.964 nan 8.270 nan 0.000 0.466 54 K N 0.334 120.741 120.400 0.012 0.000 2.435 54 K HA 0.524 4.844 4.320 0.000 0.000 0.251 54 K C -1.018 175.592 176.600 0.016 0.000 0.954 54 K CA -0.892 55.403 56.287 0.013 0.000 0.820 54 K CB 2.739 35.246 32.500 0.011 0.000 1.292 54 K HN 0.618 nan 8.250 nan 0.000 0.436 55 Q N 1.799 121.609 119.800 0.017 0.000 2.421 55 Q HA 0.475 4.815 4.340 0.000 0.000 0.280 55 Q C -1.048 174.970 176.000 0.030 0.000 1.085 55 Q CA -1.001 54.818 55.803 0.026 0.000 0.807 55 Q CB 1.673 30.429 28.738 0.029 0.000 1.405 55 Q HN 0.615 nan 8.270 nan 0.000 0.419 56 I N 1.830 122.426 120.570 0.044 0.000 2.529 56 I HA 0.178 4.348 4.170 0.000 0.000 0.284 56 I C -0.515 175.646 176.117 0.074 0.000 1.082 56 I CA -0.816 60.517 61.300 0.054 0.000 1.406 56 I CB 1.297 39.336 38.000 0.065 0.000 1.405 56 I HN 0.435 nan 8.210 nan 0.000 0.548 57 V N 6.306 126.261 119.914 0.069 0.000 2.347 57 V HA 0.631 4.751 4.120 0.000 0.000 0.280 57 V C 0.120 176.308 176.094 0.156 0.000 1.021 57 V CA -0.387 61.968 62.300 0.092 0.000 0.847 57 V CB 1.192 33.018 31.823 0.006 0.000 0.990 57 V HN 0.835 nan 8.190 nan 0.000 0.444 58 A N 3.930 126.899 122.820 0.249 0.000 2.414 58 A HA 0.958 5.278 4.320 0.000 0.000 0.286 58 A C 0.015 177.806 177.584 0.344 0.000 1.073 58 A CA 0.215 52.442 52.037 0.317 0.000 0.727 58 A CB 1.548 20.762 19.000 0.356 0.000 1.215 58 A HN 1.178 nan 8.150 nan 0.000 0.430 59 G N -0.326 108.638 108.800 0.274 0.000 2.578 59 G HA2 0.613 4.573 3.960 0.000 0.000 0.302 59 G HA3 0.613 4.573 3.960 0.000 0.000 0.302 59 G C -1.790 173.103 174.900 -0.013 0.000 1.243 59 G CA -0.084 44.991 45.100 -0.041 0.000 0.843 59 G HN 1.265 nan 8.290 nan 0.000 0.486 60 V N 0.994 120.762 119.914 -0.245 0.000 2.733 60 V HA 0.499 4.619 4.120 0.000 0.000 0.306 60 V C -1.190 174.688 176.094 -0.359 0.000 1.084 60 V CA -1.166 60.977 62.300 -0.261 0.000 0.905 60 V CB 1.961 33.574 31.823 -0.350 0.000 1.010 60 V HN 0.586 nan 8.190 nan 0.000 0.424 61 N N 2.429 120.938 118.700 -0.318 0.000 2.438 61 N HA 0.495 5.235 4.740 0.000 0.000 0.282 61 N C -1.288 173.781 175.510 -0.736 0.000 1.037 61 N CA -0.197 52.586 53.050 -0.445 0.000 0.942 61 N CB 1.214 39.428 38.487 -0.454 0.000 1.136 61 N HN 0.541 nan 8.380 nan 0.000 0.481 62 Y N 1.685 121.730 120.300 -0.425 0.000 2.341 62 Y HA 0.404 4.954 4.550 0.000 0.000 0.337 62 Y C -0.350 175.295 175.900 -0.426 0.000 1.014 62 Y CA -0.596 57.332 58.100 -0.287 0.000 1.111 62 Y CB 0.783 39.165 38.460 -0.129 0.000 1.194 62 Y HN 0.332 nan 8.280 nan 0.000 0.462 63 F N 4.631 124.707 119.950 0.210 0.000 2.325 63 F HA 0.485 5.012 4.527 0.000 0.000 0.369 63 F C -0.736 175.168 175.800 0.174 0.000 1.095 63 F CA -0.777 57.320 58.000 0.162 0.000 1.082 63 F CB 0.615 39.675 39.000 0.101 0.000 1.289 63 F HN 0.165 nan 8.300 nan 0.000 0.462 64 L N 3.811 125.230 121.223 0.327 0.000 2.333 64 L HA 0.489 4.829 4.340 0.000 0.000 0.280 64 L C -0.679 176.335 176.870 0.239 0.000 1.004 64 L CA -0.717 54.290 54.840 0.277 0.000 0.820 64 L CB 1.671 43.899 42.059 0.280 0.000 1.247 64 L HN 0.404 nan 8.230 nan 0.000 0.416 65 D N 3.694 124.199 120.400 0.175 0.000 2.329 65 D HA 0.441 5.081 4.640 0.000 0.000 0.232 65 D C -0.738 175.651 176.300 0.149 0.000 1.088 65 D CA -0.083 53.990 54.000 0.121 0.000 0.835 65 D CB 2.900 43.761 40.800 0.102 0.000 1.078 65 D HN 0.086 nan 8.370 nan 0.000 0.495 66 V N 2.121 122.115 119.914 0.134 0.000 2.638 66 V HA 0.190 4.310 4.120 0.000 0.000 0.306 66 V C 0.063 176.184 176.094 0.045 0.000 1.052 66 V CA -0.931 61.455 62.300 0.144 0.000 0.885 66 V CB 2.520 34.505 31.823 0.271 0.000 0.999 66 V HN 0.428 nan 8.190 nan 0.000 0.424 67 E N 4.203 124.375 120.200 -0.048 0.000 2.229 67 E HA 0.558 4.908 4.350 0.000 0.000 0.283 67 E C -1.352 175.116 176.600 -0.219 0.000 1.030 67 E CA -0.355 55.821 56.400 -0.374 0.000 0.836 67 E CB 0.942 30.330 29.700 -0.519 0.000 1.068 67 E HN 0.559 nan 8.360 nan 0.000 0.401 68 L N 3.082 124.170 121.223 -0.226 0.000 2.330 68 L HA 0.716 5.056 4.340 0.000 0.000 0.271 68 L C 0.349 177.142 176.870 -0.128 0.000 1.013 68 L CA -0.875 53.925 54.840 -0.068 0.000 0.816 68 L CB 2.100 44.180 42.059 0.035 0.000 1.287 68 L HN 0.639 nan 8.230 nan 0.000 0.435 69 G N 0.886 109.703 108.800 0.027 0.000 2.667 69 G HA2 0.525 4.485 3.960 0.000 0.000 0.298 69 G HA3 0.525 4.485 3.960 0.000 0.000 0.298 69 G C -1.202 173.895 174.900 0.328 0.000 1.377 69 G CA -0.768 44.358 45.100 0.042 0.000 0.964 69 G HN 0.432 nan 8.290 nan 0.000 0.493 70 R N 0.556 121.208 120.500 0.253 0.000 2.491 70 R HA 0.397 4.737 4.340 0.000 0.000 0.283 70 R C 0.701 177.229 176.300 0.380 0.000 1.072 70 R CA -0.119 56.147 56.100 0.277 0.000 1.048 70 R CB 0.844 31.276 30.300 0.221 0.000 0.983 70 R HN 0.666 nan 8.270 nan 0.000 0.450 71 T N -2.445 112.217 114.554 0.180 0.000 2.923 71 T HA 0.117 4.467 4.350 0.000 0.000 0.281 71 T C 1.402 175.980 174.700 -0.204 0.000 0.995 71 T CA -0.624 61.443 62.100 -0.055 0.000 0.985 71 T CB 1.548 70.294 68.868 -0.203 0.000 1.114 71 T HN 0.647 nan 8.240 nan 0.000 0.548 72 T N -2.187 112.093 114.554 -0.456 0.000 3.160 72 T HA 0.099 4.449 4.350 0.000 0.000 0.257 72 T C 0.737 175.342 174.700 -0.158 0.000 1.147 72 T CA -0.315 61.509 62.100 -0.459 0.000 1.064 72 T CB -1.191 67.450 68.868 -0.379 0.000 0.949 72 T HN 0.613 nan 8.240 nan 0.000 0.526 73 c N 3.778 122.310 118.600 -0.113 0.000 2.435 73 c HA 0.615 5.185 4.570 0.000 0.000 0.375 73 c C 1.364 175.445 174.090 -0.016 0.000 1.281 73 c CA -0.944 55.347 56.329 -0.062 0.000 1.963 73 c CB 0.177 42.643 42.510 -0.073 0.000 2.490 73 c HN 0.696 nan 8.230 nan 0.000 0.557 74 T N 0.727 115.280 114.554 -0.003 0.000 2.882 74 T HA 0.234 4.584 4.350 0.000 0.000 0.287 74 T C 0.898 175.600 174.700 0.002 0.000 1.014 74 T CA -0.529 61.579 62.100 0.014 0.000 1.049 74 T CB 0.771 69.649 68.868 0.016 0.000 1.001 74 T HN 0.688 nan 8.240 nan 0.000 0.525 75 K N 0.320 120.725 120.400 0.008 0.000 2.280 75 K HA -0.074 4.246 4.320 0.000 0.000 0.202 75 K C 2.169 178.767 176.600 -0.003 0.000 1.047 75 K CA 1.533 57.821 56.287 0.002 0.000 0.942 75 K CB -0.421 32.084 32.500 0.007 0.000 0.739 75 K HN 0.882 nan 8.250 nan 0.000 0.457 76 T N -0.407 114.147 114.554 -0.000 0.000 3.160 76 T HA -0.059 4.291 4.350 0.000 0.000 0.257 76 T C 0.497 175.192 174.700 -0.007 0.000 1.147 76 T CA -0.194 61.904 62.100 -0.003 0.000 1.064 76 T CB -0.271 68.597 68.868 0.000 0.000 0.949 76 T HN 0.236 nan 8.240 nan 0.000 0.526 77 Q N 0.837 120.630 119.800 -0.011 0.000 2.256 77 Q HA 0.435 4.775 4.340 0.000 0.000 0.257 77 Q C -2.162 173.826 176.000 -0.019 0.000 0.936 77 Q CA -2.438 53.355 55.803 -0.016 0.000 0.903 77 Q CB 1.564 30.291 28.738 -0.019 0.000 1.263 77 Q HN 0.028 nan 8.270 nan 0.000 0.440 78 P HA -0.134 nan 4.420 nan 0.000 0.215 78 P C -0.254 177.031 177.300 -0.025 0.000 1.157 78 P CA 1.024 64.112 63.100 -0.020 0.000 0.863 78 P CB 0.196 31.886 31.700 -0.018 0.000 0.787 79 N N 0.347 119.031 118.700 -0.027 0.000 2.425 79 N HA 0.233 4.973 4.740 0.000 0.000 0.268 79 N C -0.041 175.444 175.510 -0.041 0.000 0.991 79 N CA -0.259 52.772 53.050 -0.033 0.000 0.931 79 N CB 1.085 39.553 38.487 -0.031 0.000 1.130 79 N HN 0.028 nan 8.380 nan 0.000 0.493 80 L N 2.166 123.361 121.223 -0.046 0.000 3.141 80 L HA 0.153 4.493 4.340 0.000 0.000 0.267 80 L C 1.141 177.971 176.870 -0.066 0.000 1.281 80 L CA -0.230 54.575 54.840 -0.058 0.000 1.037 80 L CB 0.181 42.207 42.059 -0.056 0.000 1.407 80 L HN 0.431 nan 8.230 nan 0.000 0.566 81 D N -0.730 119.635 120.400 -0.058 0.000 2.194 81 D HA -0.142 4.498 4.640 0.000 0.000 0.204 81 D C 0.769 177.026 176.300 -0.071 0.000 0.964 81 D CA 0.686 54.651 54.000 -0.058 0.000 0.846 81 D CB 0.068 40.841 40.800 -0.046 0.000 0.962 81 D HN 0.196 nan 8.370 nan 0.000 0.490 82 N N -0.433 118.221 118.700 -0.077 0.000 2.682 82 N HA 0.213 4.953 4.740 0.000 0.000 0.252 82 N C -1.931 173.509 175.510 -0.117 0.000 1.081 82 N CA -0.622 52.374 53.050 -0.090 0.000 0.844 82 N CB 0.627 39.073 38.487 -0.069 0.000 1.167 82 N HN 0.004 nan 8.380 nan 0.000 0.523 83 c N 4.866 123.368 118.600 -0.163 0.000 2.492 83 c HA 0.488 5.058 4.570 0.000 0.000 0.284 83 c C -2.126 171.775 174.090 -0.314 0.000 1.082 83 c CA -1.273 54.931 56.329 -0.208 0.000 1.555 83 c CB 0.022 42.413 42.510 -0.199 0.000 1.798 83 c HN 0.573 nan 8.230 nan 0.000 0.413 84 P HA 0.190 nan 4.420 nan 0.000 0.271 84 P C -0.261 176.869 177.300 -0.284 0.000 1.218 84 P CA -0.088 62.863 63.100 -0.249 0.000 0.780 84 P CB 0.399 32.023 31.700 -0.127 0.000 0.901 85 F N 0.496 120.413 119.950 -0.054 0.000 2.496 85 F HA 0.077 4.604 4.527 0.000 0.000 0.344 85 F C 1.725 177.500 175.800 -0.041 0.000 1.155 85 F CA 0.477 58.457 58.000 -0.033 0.000 1.302 85 F CB -0.359 38.639 39.000 -0.005 0.000 1.159 85 F HN 0.361 nan 8.300 nan 0.000 0.595 86 H N 1.663 120.855 119.070 0.204 0.000 2.897 86 H HA -0.008 4.548 4.556 0.000 0.000 0.347 86 H C 0.785 176.168 175.328 0.092 0.000 1.068 86 H CA 0.483 56.596 56.048 0.108 0.000 1.426 86 H CB 0.676 30.489 29.762 0.084 0.000 1.410 86 H HN 0.550 nan 8.280 nan 0.000 0.597 87 D N 1.979 122.500 120.400 0.202 0.000 2.154 87 D HA -0.114 4.526 4.640 0.000 0.000 0.211 87 D C -0.015 176.353 176.300 0.113 0.000 0.977 87 D CA 0.374 54.450 54.000 0.126 0.000 0.869 87 D CB -0.501 40.353 40.800 0.090 0.000 1.022 87 D HN 0.547 nan 8.370 nan 0.000 0.461 88 Q N 2.193 122.066 119.800 0.122 0.000 2.436 88 Q HA -0.025 4.316 4.340 0.000 0.000 0.326 88 Q C -1.677 174.369 176.000 0.077 0.000 1.079 88 Q CA -0.619 55.237 55.803 0.087 0.000 1.049 88 Q CB 0.355 29.139 28.738 0.077 0.000 1.047 88 Q HN 0.083 nan 8.270 nan 0.000 0.386 89 P HA -0.251 nan 4.420 nan 0.000 0.214 89 P C 0.242 177.565 177.300 0.038 0.000 0.989 89 P CA 1.667 64.814 63.100 0.077 0.000 1.008 89 P CB 0.039 31.840 31.700 0.168 0.000 0.747 90 H N -1.834 117.228 119.070 -0.013 0.000 2.607 90 H HA 0.151 4.708 4.556 0.000 0.000 0.288 90 H C 1.559 176.852 175.328 -0.058 0.000 1.058 90 H CA 0.277 56.310 56.048 -0.026 0.000 1.178 90 H CB -1.098 28.651 29.762 -0.022 0.000 1.340 90 H HN 0.115 nan 8.280 nan 0.000 0.591 91 L N -0.546 120.674 121.223 -0.004 0.000 2.249 91 L HA -0.014 4.326 4.340 0.000 0.000 0.207 91 L C 2.305 179.089 176.870 -0.144 0.000 1.090 91 L CA 0.612 55.347 54.840 -0.173 0.000 0.802 91 L CB -0.061 41.805 42.059 -0.322 0.000 0.947 91 L HN 0.180 nan 8.230 nan 0.000 0.453 92 K N 1.171 121.570 120.400 -0.001 0.000 2.147 92 K HA -0.170 4.150 4.320 0.000 0.000 0.205 92 K C 0.896 177.496 176.600 -0.001 0.000 1.049 92 K CA 0.601 56.922 56.287 0.057 0.000 0.936 92 K CB 0.059 32.566 32.500 0.012 0.000 0.722 92 K HN -0.020 nan 8.250 nan 0.000 0.446 93 R N 1.587 122.061 120.500 -0.044 0.000 3.158 93 R HA -0.165 4.175 4.340 0.000 0.000 0.244 93 R C -1.358 174.905 176.300 -0.061 0.000 0.900 93 R CA 0.472 56.547 56.100 -0.041 0.000 0.618 93 R CB -1.272 29.021 30.300 -0.011 0.000 1.061 93 R HN 0.219 nan 8.270 nan 0.000 0.471 94 K N 0.606 120.941 120.400 -0.109 0.000 2.484 94 K HA 0.164 4.484 4.320 0.000 0.000 0.280 94 K C 0.106 176.603 176.600 -0.173 0.000 1.013 94 K CA 0.967 57.145 56.287 -0.182 0.000 1.029 94 K CB 0.808 33.176 32.500 -0.219 0.000 0.902 94 K HN 0.448 nan 8.250 nan 0.000 0.481 95 A N 3.619 126.283 122.820 -0.260 0.000 2.414 95 A HA 0.635 4.955 4.320 0.000 0.000 0.306 95 A C -1.310 176.036 177.584 -0.397 0.000 1.054 95 A CA -0.758 51.164 52.037 -0.192 0.000 0.724 95 A CB 0.645 19.599 19.000 -0.076 0.000 1.267 95 A HN 0.549 nan 8.150 nan 0.000 0.418 96 F N 1.320 121.240 119.950 -0.051 0.000 2.388 96 F HA 0.472 4.999 4.527 0.000 0.000 0.358 96 F C 0.263 175.989 175.800 -0.124 0.000 1.122 96 F CA -0.294 57.665 58.000 -0.069 0.000 1.056 96 F CB 1.483 40.448 39.000 -0.057 0.000 1.155 96 F HN 0.528 nan 8.300 nan 0.000 0.461 97 c N 1.308 119.855 118.600 -0.087 0.000 2.454 97 c HA 0.728 5.298 4.570 0.000 0.000 0.336 97 c C -0.129 173.707 174.090 -0.422 0.000 1.189 97 c CA -0.788 55.316 56.329 -0.376 0.000 1.877 97 c CB 1.582 43.616 42.510 -0.794 0.000 2.348 97 c HN 0.774 nan 8.230 nan 0.000 0.508 98 S N 1.270 116.698 115.700 -0.452 0.000 2.596 98 S HA 0.701 5.171 4.470 0.000 0.000 0.318 98 S C -1.139 173.304 174.600 -0.262 0.000 1.097 98 S CA -0.253 57.809 58.200 -0.231 0.000 1.080 98 S CB 0.292 63.459 63.200 -0.055 0.000 0.991 98 S HN 0.483 nan 8.310 nan 0.000 0.471 99 F N 2.043 122.061 119.950 0.114 0.000 2.495 99 F HA 0.518 5.045 4.527 0.000 0.000 0.327 99 F C 0.371 176.232 175.800 0.102 0.000 1.103 99 F CA -0.788 57.267 58.000 0.091 0.000 0.949 99 F CB 1.611 40.648 39.000 0.062 0.000 1.142 99 F HN 0.408 nan 8.300 nan 0.000 0.457 100 Q N 3.623 123.582 119.800 0.265 0.000 2.357 100 Q HA 0.632 4.972 4.340 0.000 0.000 0.266 100 Q C -1.688 174.342 176.000 0.051 0.000 1.021 100 Q CA -0.649 55.211 55.803 0.095 0.000 0.784 100 Q CB 1.138 29.956 28.738 0.133 0.000 1.243 100 Q HN 0.635 nan 8.270 nan 0.000 0.465 101 I N 3.893 124.455 120.570 -0.013 0.000 2.362 101 I HA 0.215 4.386 4.170 0.000 0.000 0.289 101 I C -0.946 175.179 176.117 0.014 0.000 0.994 101 I CA -0.677 60.637 61.300 0.023 0.000 1.158 101 I CB 1.053 39.075 38.000 0.037 0.000 1.315 101 I HN 0.523 nan 8.210 nan 0.000 0.451 102 Y N 6.900 127.157 120.300 -0.072 0.000 2.383 102 Y HA 0.748 5.298 4.550 0.000 0.000 0.344 102 Y C -0.166 175.690 175.900 -0.073 0.000 0.986 102 Y CA -0.796 57.250 58.100 -0.091 0.000 1.175 102 Y CB 0.574 38.990 38.460 -0.074 0.000 1.152 102 Y HN 0.678 nan 8.280 nan 0.000 0.511 103 A N 5.056 127.454 122.820 -0.703 0.000 2.374 103 A HA 0.765 5.085 4.320 0.000 0.000 0.317 103 A C -1.637 175.424 177.584 -0.872 0.000 1.094 103 A CA -0.757 50.931 52.037 -0.582 0.000 0.765 103 A CB 1.400 20.305 19.000 -0.157 0.000 1.268 103 A HN 0.547 nan 8.150 nan 0.000 0.438 104 V N 3.761 123.227 119.914 -0.747 0.000 2.266 104 V HA 0.234 4.355 4.120 0.000 0.000 0.266 104 V C -1.948 173.639 176.094 -0.845 0.000 1.036 104 V CA -0.939 60.780 62.300 -0.968 0.000 0.828 104 V CB 0.928 32.249 31.823 -0.837 0.000 1.081 104 V HN 0.769 nan 8.190 nan 0.000 0.449 105 P HA -0.149 nan 4.420 nan 0.000 0.216 105 P C 1.356 178.576 177.300 -0.132 0.000 1.150 105 P CA 1.538 64.489 63.100 -0.249 0.000 0.843 105 P CB 0.054 31.742 31.700 -0.021 0.000 0.787 106 W N -0.604 120.682 121.300 -0.024 0.000 2.825 106 W HA 0.113 4.773 4.660 -0.000 0.000 0.243 106 W C 1.229 177.738 176.519 -0.016 0.000 1.293 106 W CA 0.236 57.571 57.345 -0.016 0.000 1.403 106 W CB -1.370 28.084 29.460 -0.010 0.000 1.134 106 W HN 0.022 nan 8.180 nan 0.000 0.666 107 Q N 0.477 120.119 119.800 -0.264 0.000 2.189 107 Q HA 0.243 4.584 4.340 0.000 0.000 0.223 107 Q C 1.600 177.522 176.000 -0.130 0.000 0.828 107 Q CA 0.335 56.050 55.803 -0.146 0.000 0.967 107 Q CB 0.955 29.579 28.738 -0.190 0.000 1.139 107 Q HN 0.361 nan 8.270 nan 0.000 0.497 108 G N 2.207 110.918 108.800 -0.147 0.000 2.179 108 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 108 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 108 G C 0.296 175.120 174.900 -0.126 0.000 1.010 108 G CA 0.838 45.870 45.100 -0.112 0.000 0.736 108 G HN 0.410 nan 8.290 nan 0.000 0.513 109 T N -2.425 112.023 114.554 -0.177 0.000 2.925 109 T HA 0.827 5.177 4.350 0.000 0.000 0.285 109 T C -0.150 174.444 174.700 -0.178 0.000 1.021 109 T CA -0.793 61.217 62.100 -0.149 0.000 1.042 109 T CB 2.451 71.241 68.868 -0.130 0.000 1.037 109 T HN 0.384 nan 8.240 nan 0.000 0.481 110 M N 1.997 121.526 119.600 -0.118 0.000 2.421 110 M HA 0.485 4.965 4.480 0.000 0.000 0.287 110 M C -0.991 175.288 176.300 -0.034 0.000 1.183 110 M CA -0.673 54.566 55.300 -0.102 0.000 0.916 110 M CB 3.024 35.564 32.600 -0.100 0.000 1.701 110 M HN 1.038 nan 8.290 nan 0.000 0.470 111 T N 0.019 114.584 114.554 0.020 0.000 2.909 111 T HA 0.684 5.034 4.350 0.000 0.000 0.299 111 T C -1.223 173.511 174.700 0.057 0.000 1.073 111 T CA -0.878 61.253 62.100 0.052 0.000 0.999 111 T CB 1.917 70.843 68.868 0.097 0.000 1.098 111 T HN 0.564 nan 8.240 nan 0.000 0.477 112 L N 2.595 123.842 121.223 0.039 0.000 2.261 112 L HA 0.517 4.857 4.340 0.000 0.000 0.289 112 L C 1.101 178.014 176.870 0.071 0.000 1.059 112 L CA 0.422 55.293 54.840 0.050 0.000 0.816 112 L CB 0.758 42.839 42.059 0.038 0.000 1.191 112 L HN 0.874 nan 8.230 nan 0.000 0.431 113 S N 3.211 118.961 115.700 0.082 0.000 2.388 113 S HA 0.183 4.653 4.470 0.000 0.000 0.223 113 S C 0.224 174.878 174.600 0.090 0.000 1.034 113 S CA 0.729 58.974 58.200 0.074 0.000 0.963 113 S CB 0.075 63.316 63.200 0.067 0.000 0.827 113 S HN 0.599 nan 8.310 nan 0.000 0.481 114 K N -0.042 120.431 120.400 0.122 0.000 2.551 114 K HA 0.565 4.885 4.320 0.000 0.000 0.269 114 K C -1.491 175.217 176.600 0.180 0.000 0.949 114 K CA -0.299 56.068 56.287 0.132 0.000 0.849 114 K CB 2.345 34.923 32.500 0.131 0.000 1.411 114 K HN -0.002 nan 8.250 nan 0.000 0.432 115 S N 1.003 116.788 115.700 0.141 0.000 2.626 115 S HA 0.514 4.984 4.470 0.000 0.000 0.275 115 S C -1.683 172.935 174.600 0.029 0.000 1.175 115 S CA -0.521 57.755 58.200 0.126 0.000 0.982 115 S CB 1.037 64.393 63.200 0.261 0.000 1.093 115 S HN 0.586 nan 8.310 nan 0.000 0.472 116 T N 1.086 115.605 114.554 -0.059 0.000 2.909 116 T HA 0.799 5.149 4.350 0.000 0.000 0.299 116 T C -0.734 173.902 174.700 -0.107 0.000 1.073 116 T CA -0.675 61.396 62.100 -0.047 0.000 0.999 116 T CB 1.101 69.958 68.868 -0.018 0.000 1.098 116 T HN 0.630 nan 8.240 nan 0.000 0.477 117 c N 1.617 120.183 118.600 -0.056 0.000 2.783 117 c HA 0.738 5.308 4.570 0.000 0.000 0.312 117 c C -0.785 173.307 174.090 0.003 0.000 1.182 117 c CA -0.723 55.577 56.329 -0.048 0.000 1.432 117 c CB 1.783 44.269 42.510 -0.041 0.000 1.933 117 c HN 0.989 nan 8.230 nan 0.000 0.473 118 Q N 1.318 121.141 119.800 0.038 0.000 2.331 118 Q HA 0.309 4.649 4.340 0.000 0.000 0.272 118 Q C -1.375 174.684 176.000 0.098 0.000 1.062 118 Q CA -0.669 55.166 55.803 0.054 0.000 0.806 118 Q CB 2.307 31.070 28.738 0.041 0.000 1.312 118 Q HN 0.657 nan 8.270 nan 0.000 0.431 119 D N 1.354 121.796 120.400 0.070 0.000 2.419 119 D HA 0.115 4.755 4.640 0.000 0.000 0.236 119 D C 0.181 176.563 176.300 0.136 0.000 1.165 119 D CA 0.418 54.463 54.000 0.074 0.000 0.882 119 D CB 0.809 41.636 40.800 0.046 0.000 1.201 119 D HN 0.630 nan 8.370 nan 0.000 0.443 120 A N 0.000 122.908 122.820 0.147 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.187 52.037 0.250 0.000 0.836 120 A CB 0.000 19.099 19.000 0.165 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486