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 2hpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.280 177.300 -0.034 0.000 1.155 1 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 1 P CB 0.000 31.644 31.700 -0.094 0.000 0.726 2 Q N -0.481 119.205 119.800 -0.191 0.000 2.617 2 Q HA 0.589 4.932 4.340 0.004 0.000 0.270 2 Q C -2.287 173.473 176.000 -0.400 0.000 0.967 2 Q CA -0.550 55.194 55.803 -0.098 0.000 0.887 2 Q CB 1.503 30.210 28.738 -0.051 0.000 1.516 2 Q HN 0.323 nan 8.270 nan 0.000 0.395 3 F N 0.977 120.958 119.950 0.053 0.000 2.562 3 F HA 0.536 5.065 4.527 0.003 0.000 0.319 3 F C -0.306 175.537 175.800 0.072 0.000 1.154 3 F CA -0.385 57.651 58.000 0.059 0.000 0.931 3 F CB 2.605 41.633 39.000 0.047 0.000 1.198 3 F HN 0.364 nan 8.300 nan 0.000 0.444 4 S N 3.078 118.922 115.700 0.240 0.000 2.607 4 S HA 0.651 5.123 4.470 0.004 0.000 0.303 4 S C -0.048 174.682 174.600 0.217 0.000 1.086 4 S CA -0.736 57.607 58.200 0.239 0.000 0.995 4 S CB 1.695 65.115 63.200 0.366 0.000 1.084 4 S HN 0.563 nan 8.310 nan 0.000 0.507 5 L N 0.761 122.001 121.223 0.028 0.000 3.062 5 L HA 0.334 4.676 4.340 0.004 0.000 0.255 5 L C 0.179 176.953 176.870 -0.159 0.000 1.274 5 L CA -0.004 54.803 54.840 -0.056 0.000 1.047 5 L CB -0.293 41.712 42.059 -0.090 0.000 1.402 5 L HN 0.708 nan 8.230 nan 0.000 0.550 6 W N -0.168 121.153 121.300 0.035 0.000 2.576 6 W HA 0.091 4.752 4.660 0.001 0.000 0.270 6 W C 1.034 177.568 176.519 0.025 0.000 1.255 6 W CA -0.004 57.355 57.345 0.024 0.000 1.314 6 W CB 0.328 29.799 29.460 0.019 0.000 1.101 6 W HN -0.141 nan 8.180 nan 0.000 0.595 7 K N 1.054 121.612 120.400 0.263 0.000 2.203 7 K HA 0.376 4.698 4.320 0.004 0.000 0.251 7 K C -0.002 176.671 176.600 0.122 0.000 0.944 7 K CA -0.948 55.434 56.287 0.159 0.000 0.829 7 K CB 1.311 33.901 32.500 0.150 0.000 1.125 7 K HN -0.096 nan 8.250 nan 0.000 0.430 8 R N 1.577 122.126 120.500 0.080 0.000 2.590 8 R HA 0.137 4.480 4.340 0.004 0.000 0.274 8 R C -1.964 174.382 176.300 0.076 0.000 1.061 8 R CA -1.453 54.678 56.100 0.051 0.000 1.081 8 R CB -0.189 30.123 30.300 0.020 0.000 0.984 8 R HN 0.167 nan 8.270 nan 0.000 0.448 9 P HA 0.089 nan 4.420 nan 0.000 0.231 9 P C -0.806 176.459 177.300 -0.058 0.000 1.811 9 P CA 0.004 63.120 63.100 0.028 0.000 1.051 9 P CB 0.303 31.920 31.700 -0.139 0.000 1.951 10 V N 2.071 121.994 119.914 0.015 0.000 2.617 10 V HA 0.642 4.765 4.120 0.004 0.000 0.298 10 V C 0.457 176.575 176.094 0.040 0.000 1.048 10 V CA -0.603 61.682 62.300 -0.025 0.000 0.964 10 V CB 2.212 34.020 31.823 -0.026 0.000 1.004 10 V HN 0.189 nan 8.190 nan 0.000 0.466 11 V N 2.466 122.369 119.914 -0.018 0.000 3.300 11 V HA 0.496 4.619 4.120 0.004 0.000 0.289 11 V C -0.631 175.426 176.094 -0.062 0.000 1.533 11 V CA -0.342 61.971 62.300 0.023 0.000 1.059 11 V CB 2.879 34.773 31.823 0.118 0.000 1.161 11 V HN 0.925 nan 8.190 nan 0.000 0.462 12 T N 3.530 118.078 114.554 -0.010 0.000 2.806 12 T HA 0.843 5.196 4.350 0.004 0.000 0.290 12 T C -0.056 174.672 174.700 0.046 0.000 0.966 12 T CA 0.458 62.536 62.100 -0.036 0.000 1.060 12 T CB 1.176 70.047 68.868 0.005 0.000 0.927 12 T HN 1.345 nan 8.240 nan 0.000 0.485 13 A N 2.683 125.482 122.820 -0.036 0.000 2.435 13 A HA 0.837 5.160 4.320 0.004 0.000 0.296 13 A C -1.858 175.695 177.584 -0.051 0.000 1.147 13 A CA -0.833 51.282 52.037 0.130 0.000 0.775 13 A CB 1.234 20.352 19.000 0.197 0.000 1.340 13 A HN 0.766 nan 8.150 nan 0.000 0.427 14 Y N -0.310 120.047 120.300 0.095 0.000 2.326 14 Y HA 0.527 5.079 4.550 0.004 0.000 0.329 14 Y C -0.391 175.555 175.900 0.076 0.000 0.973 14 Y CA -0.175 57.963 58.100 0.064 0.000 1.162 14 Y CB 1.907 40.395 38.460 0.046 0.000 1.147 14 Y HN 0.446 nan 8.280 nan 0.000 0.456 15 I N 3.803 124.439 120.570 0.110 0.000 2.442 15 I HA 0.198 4.371 4.170 0.004 0.000 0.279 15 I C -0.391 175.766 176.117 0.068 0.000 1.081 15 I CA -0.532 60.822 61.300 0.089 0.000 1.197 15 I CB 0.600 38.641 38.000 0.069 0.000 1.394 15 I HN 0.615 nan 8.210 nan 0.000 0.488 16 E N 4.742 124.996 120.200 0.089 0.000 2.246 16 E HA -0.240 4.112 4.350 0.004 0.000 0.173 16 E C 1.047 177.702 176.600 0.092 0.000 1.532 16 E CA 1.278 57.721 56.400 0.072 0.000 0.672 16 E CB -1.000 28.715 29.700 0.025 0.000 1.078 16 E HN 1.020 nan 8.360 nan 0.000 0.338 17 G N 0.657 109.569 108.800 0.186 0.000 2.317 17 G HA2 -0.367 3.596 3.960 0.004 0.000 0.227 17 G HA3 -0.367 3.596 3.960 0.004 0.000 0.227 17 G C 0.123 175.151 174.900 0.213 0.000 1.042 17 G CA 0.154 45.391 45.100 0.228 0.000 0.623 17 G HN 0.402 nan 8.290 nan 0.000 0.509 18 Q N 2.314 122.147 119.800 0.056 0.000 2.322 18 Q HA 0.456 4.798 4.340 0.004 0.000 0.256 18 Q C -2.531 173.304 176.000 -0.275 0.000 0.960 18 Q CA -1.745 54.009 55.803 -0.082 0.000 0.934 18 Q CB 2.074 30.776 28.738 -0.060 0.000 1.200 18 Q HN 0.350 nan 8.270 nan 0.000 0.435 19 P HA 0.162 nan 4.420 nan 0.000 0.288 19 P C -0.972 176.128 177.300 -0.334 0.000 1.267 19 P CA -0.458 62.219 63.100 -0.705 0.000 0.815 19 P CB 1.281 32.438 31.700 -0.906 0.000 0.989 20 V N -0.480 119.253 119.914 -0.302 0.000 2.610 20 V HA 0.392 4.514 4.120 0.004 0.000 0.298 20 V C -0.363 175.589 176.094 -0.237 0.000 1.067 20 V CA -0.974 61.199 62.300 -0.211 0.000 0.894 20 V CB 1.654 33.376 31.823 -0.169 0.000 1.015 20 V HN 0.554 nan 8.190 nan 0.000 0.432 21 E N 3.741 123.828 120.200 -0.189 0.000 2.265 21 E HA 0.450 4.802 4.350 0.004 0.000 0.272 21 E C -0.181 176.281 176.600 -0.230 0.000 1.067 21 E CA -0.214 56.081 56.400 -0.174 0.000 0.900 21 E CB 1.397 31.029 29.700 -0.113 0.000 1.017 21 E HN 1.086 nan 8.360 nan 0.000 0.431 22 V N 2.244 121.966 119.914 -0.321 0.000 3.019 22 V HA 0.610 4.732 4.120 0.004 0.000 0.317 22 V C -0.781 175.125 176.094 -0.314 0.000 1.094 22 V CA -1.198 60.823 62.300 -0.466 0.000 1.000 22 V CB 1.647 32.798 31.823 -1.121 0.000 1.060 22 V HN 0.570 nan 8.190 nan 0.000 0.443 23 L N 2.566 123.632 121.223 -0.262 0.000 2.313 23 L HA 0.585 4.927 4.340 0.004 0.000 0.283 23 L C -0.451 176.364 176.870 -0.093 0.000 1.013 23 L CA -0.382 54.371 54.840 -0.145 0.000 0.816 23 L CB 1.287 43.295 42.059 -0.086 0.000 1.236 23 L HN 0.713 nan 8.230 nan 0.000 0.419 24 L N 4.674 125.837 121.223 -0.100 0.000 2.342 24 L HA 0.337 4.679 4.340 0.004 0.000 0.285 24 L C -0.585 176.260 176.870 -0.042 0.000 1.095 24 L CA -0.064 54.743 54.840 -0.056 0.000 0.843 24 L CB 0.193 42.123 42.059 -0.214 0.000 1.201 24 L HN 0.531 nan 8.230 nan 0.000 0.445 25 D N 1.530 121.934 120.400 0.007 0.000 2.469 25 D HA 0.101 4.743 4.640 0.004 0.000 0.251 25 D C 1.146 177.446 176.300 0.000 0.000 1.173 25 D CA -0.373 53.626 54.000 -0.002 0.000 0.882 25 D CB 1.602 42.410 40.800 0.013 0.000 1.129 25 D HN 0.551 nan 8.370 nan 0.000 0.549 26 T N -0.121 114.425 114.554 -0.012 0.000 3.155 26 T HA 0.037 4.389 4.350 0.004 0.000 0.264 26 T C 1.495 176.190 174.700 -0.009 0.000 1.160 26 T CA 0.834 62.928 62.100 -0.011 0.000 1.075 26 T CB 0.091 68.951 68.868 -0.013 0.000 0.921 26 T HN 0.303 nan 8.240 nan 0.000 0.533 27 G N 0.561 109.356 108.800 -0.009 0.000 2.709 27 G HA2 0.513 4.475 3.960 0.004 0.000 0.208 27 G HA3 0.513 4.475 3.960 0.004 0.000 0.208 27 G C 0.652 175.549 174.900 -0.005 0.000 1.129 27 G CA 0.055 45.149 45.100 -0.010 0.000 0.793 27 G HN 0.793 nan 8.290 nan 0.000 0.524 28 A N 0.752 123.573 122.820 0.002 0.000 2.425 28 A HA 0.439 4.762 4.320 0.004 0.000 0.249 28 A C 0.810 178.398 177.584 0.007 0.000 1.084 28 A CA 0.027 52.070 52.037 0.010 0.000 0.781 28 A CB 0.485 19.501 19.000 0.027 0.000 1.019 28 A HN 0.116 nan 8.150 nan 0.000 0.490 29 D N 0.624 121.030 120.400 0.009 0.000 2.201 29 D HA 0.072 4.715 4.640 0.004 0.000 0.209 29 D C -0.183 176.117 176.300 0.000 0.000 0.961 29 D CA 1.462 55.465 54.000 0.005 0.000 0.861 29 D CB 0.049 40.855 40.800 0.010 0.000 0.997 29 D HN 0.790 nan 8.370 nan 0.000 0.486 30 D N -1.316 119.090 120.400 0.009 0.000 2.477 30 D HA 0.460 5.103 4.640 0.004 0.000 0.234 30 D C -0.964 175.350 176.300 0.024 0.000 1.048 30 D CA -0.739 53.265 54.000 0.007 0.000 0.959 30 D CB 1.484 42.293 40.800 0.016 0.000 1.408 30 D HN -0.364 nan 8.370 nan 0.000 0.496 31 S N 0.278 115.990 115.700 0.020 0.000 2.461 31 S HA 0.459 4.931 4.470 0.004 0.000 0.322 31 S C -0.348 174.324 174.600 0.119 0.000 1.063 31 S CA -0.635 57.611 58.200 0.076 0.000 1.120 31 S CB -0.131 63.028 63.200 -0.068 0.000 0.968 31 S HN 0.274 nan 8.310 nan 0.000 0.467 32 I N 3.832 124.481 120.570 0.132 0.000 2.354 32 I HA 0.612 4.784 4.170 0.004 0.000 0.292 32 I C -0.046 176.130 176.117 0.098 0.000 0.989 32 I CA -0.949 60.410 61.300 0.098 0.000 1.188 32 I CB 1.489 39.525 38.000 0.061 0.000 1.342 32 I HN 0.376 nan 8.210 nan 0.000 0.457 33 V N 2.849 122.815 119.914 0.087 0.000 3.130 33 V HA 1.006 5.128 4.120 0.004 0.000 0.310 33 V C -0.856 175.257 176.094 0.032 0.000 1.158 33 V CA -0.595 61.738 62.300 0.054 0.000 1.029 33 V CB 1.972 33.832 31.823 0.062 0.000 1.057 33 V HN 0.835 nan 8.190 nan 0.000 0.436 34 A N 1.192 124.016 122.820 0.006 0.000 2.374 34 A HA 0.874 5.197 4.320 0.004 0.000 0.305 34 A C 0.624 178.196 177.584 -0.021 0.000 1.053 34 A CA -0.123 51.910 52.037 -0.006 0.000 0.726 34 A CB 1.107 20.101 19.000 -0.010 0.000 1.229 34 A HN 2.850 nan 8.150 nan 0.000 0.431 35 G N 0.952 109.738 108.800 -0.022 0.000 2.142 35 G HA2 -0.079 3.883 3.960 0.004 0.000 0.225 35 G HA3 -0.079 3.883 3.960 0.004 0.000 0.225 35 G C 0.006 174.882 174.900 -0.039 0.000 1.015 35 G CA 0.323 45.404 45.100 -0.031 0.000 0.716 35 G HN 2.117 nan 8.290 nan 0.000 0.508 36 I N -1.402 119.144 120.570 -0.040 0.000 2.420 36 I HA 0.675 4.847 4.170 0.004 0.000 0.282 36 I C -0.185 175.876 176.117 -0.093 0.000 1.019 36 I CA -0.972 60.292 61.300 -0.059 0.000 1.130 36 I CB 1.335 39.300 38.000 -0.058 0.000 1.262 36 I HN 0.111 nan 8.210 nan 0.000 0.454 37 E N 6.793 126.939 120.200 -0.089 0.000 2.029 37 E HA 0.205 4.557 4.350 0.004 0.000 0.276 37 E C -0.338 176.162 176.600 -0.167 0.000 1.163 37 E CA -0.176 56.158 56.400 -0.109 0.000 0.909 37 E CB 0.902 30.565 29.700 -0.062 0.000 1.046 37 E HN 0.859 nan 8.360 nan 0.000 0.406 38 L N 3.053 124.083 121.223 -0.323 0.000 2.471 38 L HA 0.443 4.785 4.340 0.004 0.000 0.186 38 L C 1.197 177.852 176.870 -0.358 0.000 1.191 38 L CA 0.549 55.098 54.840 -0.484 0.000 0.835 38 L CB 0.088 41.558 42.059 -0.982 0.000 1.092 38 L HN 0.575 nan 8.230 nan 0.000 0.495 39 G N -1.525 107.052 108.800 -0.371 0.000 2.682 39 G HA2 0.150 4.112 3.960 0.004 0.000 0.303 39 G HA3 0.150 4.112 3.960 0.004 0.000 0.303 39 G C -1.255 173.908 174.900 0.438 0.000 1.341 39 G CA -0.279 44.883 45.100 0.102 0.000 0.784 39 G HN -0.007 nan 8.290 nan 0.000 0.497 40 N N -0.022 118.920 118.700 0.403 0.000 2.351 40 N HA 0.092 4.835 4.740 0.004 0.000 0.254 40 N C -0.416 175.178 175.510 0.141 0.000 1.241 40 N CA -0.381 52.934 53.050 0.442 0.000 0.883 40 N CB 0.283 38.915 38.487 0.241 0.000 1.202 40 N HN 0.379 nan 8.380 nan 0.000 0.512 41 N N 1.239 120.084 118.700 0.242 0.000 2.904 41 N HA 0.116 4.858 4.740 0.004 0.000 0.257 41 N C -1.551 174.006 175.510 0.079 0.000 1.363 41 N CA -0.178 52.904 53.050 0.053 0.000 0.856 41 N CB -0.074 38.488 38.487 0.125 0.000 1.166 41 N HN 0.192 nan 8.380 nan 0.000 0.499 42 Y N -1.488 118.760 120.300 -0.086 0.000 2.644 42 Y HA 0.710 5.263 4.550 0.004 0.000 0.338 42 Y C -0.778 174.986 175.900 -0.226 0.000 1.119 42 Y CA -1.247 56.620 58.100 -0.388 0.000 1.060 42 Y CB 0.819 38.685 38.460 -0.990 0.000 1.294 42 Y HN -0.041 nan 8.280 nan 0.000 0.472 43 S N 2.250 117.881 115.700 -0.116 0.000 2.552 43 S HA 0.450 4.923 4.470 0.004 0.000 0.314 43 S C -3.051 171.561 174.600 0.019 0.000 1.099 43 S CA -1.420 56.741 58.200 -0.065 0.000 1.070 43 S CB 1.417 64.579 63.200 -0.063 0.000 0.998 43 S HN 0.383 nan 8.310 nan 0.000 0.474 44 P HA 0.227 nan 4.420 nan 0.000 0.264 44 P C -0.466 176.846 177.300 0.019 0.000 1.236 44 P CA -0.170 62.971 63.100 0.068 0.000 0.811 44 P CB 0.181 31.928 31.700 0.078 0.000 0.840 45 K N 3.052 123.456 120.400 0.007 0.000 2.095 45 K HA 0.593 4.915 4.320 0.004 0.000 0.252 45 K C -0.002 176.610 176.600 0.021 0.000 0.977 45 K CA -0.911 55.381 56.287 0.008 0.000 0.900 45 K CB 0.952 33.457 32.500 0.008 0.000 1.060 45 K HN 0.390 nan 8.250 nan 0.000 0.449 46 I N 1.522 122.107 120.570 0.025 0.000 2.465 46 I HA 0.531 4.703 4.170 0.004 0.000 0.291 46 I C -1.246 174.936 176.117 0.107 0.000 1.014 46 I CA -1.005 60.329 61.300 0.057 0.000 1.093 46 I CB 1.215 39.228 38.000 0.022 0.000 1.267 46 I HN 0.326 nan 8.210 nan 0.000 0.431 47 V N 3.802 123.823 119.914 0.178 0.000 2.735 47 V HA 0.926 5.048 4.120 0.004 0.000 0.310 47 V C 0.161 176.459 176.094 0.340 0.000 1.061 47 V CA -0.425 62.011 62.300 0.225 0.000 0.913 47 V CB 1.031 32.918 31.823 0.108 0.000 1.005 47 V HN 0.843 nan 8.190 nan 0.000 0.428 48 G N 0.544 109.528 108.800 0.308 0.000 2.471 48 G HA2 0.841 4.804 3.960 0.004 0.000 0.332 48 G HA3 0.841 4.804 3.960 0.004 0.000 0.332 48 G C -0.127 174.567 174.900 -0.344 0.000 1.176 48 G CA -0.143 44.619 45.100 -0.562 0.000 0.949 48 G HN 1.338 nan 8.290 nan 0.000 0.488 49 G N -0.813 107.718 108.800 -0.448 0.000 3.187 49 G HA2 0.441 4.403 3.960 0.004 0.000 0.175 49 G HA3 0.441 4.403 3.960 0.004 0.000 0.175 49 G C -0.757 173.999 174.900 -0.239 0.000 1.112 49 G CA -0.654 44.298 45.100 -0.247 0.000 0.821 49 G HN 0.527 nan 8.290 nan 0.000 0.636 50 I N 2.053 122.532 120.570 -0.152 0.000 2.556 50 I HA 0.365 4.537 4.170 0.004 0.000 0.284 50 I C 1.687 177.724 176.117 -0.133 0.000 1.114 50 I CA 1.445 62.673 61.300 -0.120 0.000 1.418 50 I CB 0.032 37.986 38.000 -0.078 0.000 1.394 50 I HN 1.314 nan 8.210 nan 0.000 0.552 51 G N 4.156 112.884 108.800 -0.120 0.000 2.205 51 G HA2 -0.094 3.869 3.960 0.004 0.000 0.261 51 G HA3 -0.094 3.869 3.960 0.004 0.000 0.261 51 G C 0.750 175.561 174.900 -0.149 0.000 0.980 51 G CA 0.383 45.421 45.100 -0.103 0.000 0.632 51 G HN 1.606 nan 8.290 nan 0.000 0.533 52 G N -1.241 107.382 108.800 -0.296 0.000 2.541 52 G HA2 0.301 4.263 3.960 0.004 0.000 0.208 52 G HA3 0.301 4.263 3.960 0.004 0.000 0.208 52 G C -0.401 173.955 174.900 -0.907 0.000 1.191 52 G CA -0.026 44.764 45.100 -0.517 0.000 1.217 52 G HN 1.220 nan 8.290 nan 0.000 0.566 53 F N 1.474 121.424 119.950 -0.002 0.000 2.540 53 F HA 0.763 5.293 4.527 0.005 0.000 0.317 53 F C 0.709 176.508 175.800 -0.001 0.000 1.104 53 F CA -0.673 57.326 58.000 -0.001 0.000 0.913 53 F CB 1.881 40.881 39.000 -0.001 0.000 1.170 53 F HN 0.637 nan 8.300 nan 0.000 0.450 54 I N -0.457 120.194 120.570 0.136 0.000 2.863 54 I HA 0.575 4.747 4.170 0.004 0.000 0.311 54 I C -0.816 175.367 176.117 0.110 0.000 1.026 54 I CA -0.913 60.444 61.300 0.095 0.000 1.077 54 I CB 1.843 39.870 38.000 0.044 0.000 1.262 54 I HN 0.432 nan 8.210 nan 0.000 0.461 55 N N 2.049 120.790 118.700 0.068 0.000 2.400 55 N HA 0.456 5.198 4.740 0.004 0.000 0.288 55 N C -0.821 174.706 175.510 0.028 0.000 1.024 55 N CA -0.464 52.615 53.050 0.048 0.000 0.894 55 N CB 2.110 40.618 38.487 0.035 0.000 1.173 55 N HN 0.826 nan 8.380 nan 0.000 0.487 56 T N -1.226 113.342 114.554 0.023 0.000 2.940 56 T HA 0.496 4.849 4.350 0.004 0.000 0.288 56 T C 0.208 174.895 174.700 -0.022 0.000 1.045 56 T CA -0.792 61.311 62.100 0.005 0.000 1.018 56 T CB 1.270 70.151 68.868 0.022 0.000 1.151 56 T HN 0.263 nan 8.240 nan 0.000 0.529 57 L N 0.944 122.122 121.223 -0.075 0.000 2.999 57 L HA 0.353 4.695 4.340 0.004 0.000 0.263 57 L C 0.785 177.451 176.870 -0.341 0.000 1.320 57 L CA -0.503 54.223 54.840 -0.191 0.000 0.913 57 L CB 0.248 42.034 42.059 -0.454 0.000 1.296 57 L HN 0.845 nan 8.230 nan 0.000 0.546 58 E N 1.465 121.574 120.200 -0.152 0.000 2.900 58 E HA -0.134 4.219 4.350 0.004 0.000 0.259 58 E C -1.391 175.072 176.600 -0.228 0.000 0.918 58 E CA 0.849 57.178 56.400 -0.118 0.000 0.960 58 E CB 0.346 30.023 29.700 -0.037 0.000 0.908 58 E HN 0.221 nan 8.360 nan 0.000 0.511 59 Y N 3.335 123.684 120.300 0.082 0.000 2.393 59 Y HA 0.404 4.956 4.550 0.004 0.000 0.341 59 Y C 0.060 175.985 175.900 0.041 0.000 0.988 59 Y CA -0.857 57.289 58.100 0.078 0.000 1.078 59 Y CB 1.766 40.274 38.460 0.080 0.000 1.203 59 Y HN 0.244 nan 8.280 nan 0.000 0.453 60 K N 1.614 122.110 120.400 0.160 0.000 2.324 60 K HA 0.365 4.687 4.320 0.004 0.000 0.253 60 K C -0.928 175.720 176.600 0.080 0.000 0.932 60 K CA -1.238 55.099 56.287 0.083 0.000 0.799 60 K CB 1.761 34.290 32.500 0.049 0.000 1.154 60 K HN 0.688 nan 8.250 nan 0.000 0.425 61 N N 0.999 119.729 118.700 0.051 0.000 2.688 61 N HA -0.154 4.588 4.740 0.004 0.000 0.261 61 N C -1.931 173.603 175.510 0.041 0.000 1.116 61 N CA 0.234 53.306 53.050 0.038 0.000 0.689 61 N CB -0.675 37.830 38.487 0.029 0.000 0.882 61 N HN 0.326 nan 8.380 nan 0.000 0.554 62 V N 2.274 122.208 119.914 0.034 0.000 2.380 62 V HA 0.178 4.301 4.120 0.004 0.000 0.272 62 V C 0.335 176.443 176.094 0.023 0.000 1.011 62 V CA -0.534 61.786 62.300 0.034 0.000 0.826 62 V CB 1.058 32.911 31.823 0.050 0.000 1.040 62 V HN 0.499 nan 8.190 nan 0.000 0.441 63 E N 5.737 125.952 120.200 0.026 0.000 2.529 63 E HA 0.270 4.623 4.350 0.004 0.000 0.259 63 E C -0.904 175.727 176.600 0.052 0.000 0.966 63 E CA 0.257 56.675 56.400 0.030 0.000 0.937 63 E CB 0.807 30.524 29.700 0.028 0.000 0.923 63 E HN 0.603 nan 8.360 nan 0.000 0.468 64 I N 2.595 123.197 120.570 0.053 0.000 2.608 64 I HA 0.243 4.415 4.170 0.004 0.000 0.295 64 I C -0.416 175.770 176.117 0.115 0.000 1.049 64 I CA -0.807 60.553 61.300 0.101 0.000 1.063 64 I CB 2.119 40.154 38.000 0.058 0.000 1.248 64 I HN 0.676 nan 8.210 nan 0.000 0.424 65 E N 6.217 126.529 120.200 0.187 0.000 2.141 65 E HA 0.559 4.912 4.350 0.004 0.000 0.259 65 E C -1.605 175.144 176.600 0.249 0.000 0.883 65 E CA -0.559 55.937 56.400 0.160 0.000 0.744 65 E CB 1.605 31.350 29.700 0.074 0.000 1.150 65 E HN 0.465 nan 8.360 nan 0.000 0.420 66 V N 1.639 121.672 119.914 0.198 0.000 2.841 66 V HA 0.444 4.567 4.120 0.004 0.000 0.310 66 V C 0.362 176.555 176.094 0.166 0.000 1.090 66 V CA -1.095 61.337 62.300 0.220 0.000 0.930 66 V CB 1.435 33.429 31.823 0.284 0.000 1.014 66 V HN 0.855 nan 8.190 nan 0.000 0.425 67 L N 2.194 123.518 121.223 0.168 0.000 3.833 67 L HA -0.236 4.106 4.340 0.004 0.000 0.447 67 L C 1.220 178.157 176.870 0.111 0.000 1.213 67 L CA 1.134 56.068 54.840 0.158 0.000 0.801 67 L CB -1.554 40.618 42.059 0.189 0.000 1.676 67 L HN 1.287 nan 8.230 nan 0.000 0.883 68 N N -0.507 118.244 118.700 0.085 0.000 2.753 68 N HA -0.221 4.521 4.740 0.004 0.000 0.251 68 N C 0.048 175.585 175.510 0.045 0.000 1.097 68 N CA 1.958 55.038 53.050 0.049 0.000 0.786 68 N CB -0.221 38.291 38.487 0.041 0.000 1.137 68 N HN 0.632 nan 8.380 nan 0.000 0.566 69 K N 1.049 121.485 120.400 0.061 0.000 2.270 69 K HA 0.512 4.835 4.320 0.004 0.000 0.255 69 K C -0.891 175.738 176.600 0.047 0.000 0.936 69 K CA -0.669 55.648 56.287 0.051 0.000 0.809 69 K CB 1.112 33.647 32.500 0.059 0.000 1.131 69 K HN 0.177 nan 8.250 nan 0.000 0.427 70 K N 3.844 124.262 120.400 0.030 0.000 2.376 70 K HA 0.546 4.869 4.320 0.004 0.000 0.257 70 K C -1.306 175.305 176.600 0.018 0.000 0.939 70 K CA -0.813 55.489 56.287 0.026 0.000 0.809 70 K CB 1.276 33.783 32.500 0.013 0.000 1.121 70 K HN 0.511 nan 8.250 nan 0.000 0.425 71 V N 0.656 120.580 119.914 0.017 0.000 3.159 71 V HA 0.658 4.780 4.120 0.004 0.000 0.308 71 V C -1.277 174.817 176.094 0.001 0.000 1.190 71 V CA -1.234 61.067 62.300 0.001 0.000 1.037 71 V CB 1.980 33.794 31.823 -0.016 0.000 1.060 71 V HN 0.729 nan 8.190 nan 0.000 0.437 72 R N 1.595 122.092 120.500 -0.005 0.000 2.393 72 R HA 0.904 5.246 4.340 0.004 0.000 0.310 72 R C -0.352 175.938 176.300 -0.017 0.000 0.968 72 R CA -0.128 55.971 56.100 -0.002 0.000 0.867 72 R CB 1.815 32.118 30.300 0.004 0.000 1.124 72 R HN 1.243 nan 8.270 nan 0.000 0.450 73 A N 1.408 124.216 122.820 -0.019 0.000 2.564 73 A HA 0.620 4.942 4.320 0.004 0.000 0.288 73 A C -0.762 176.818 177.584 -0.006 0.000 1.164 73 A CA -0.730 51.285 52.037 -0.037 0.000 0.712 73 A CB 1.795 20.734 19.000 -0.102 0.000 1.303 73 A HN 0.534 nan 8.150 nan 0.000 0.418 74 T N 1.572 116.118 114.554 -0.015 0.000 2.743 74 T HA 0.543 4.896 4.350 0.004 0.000 0.293 74 T C 0.015 174.719 174.700 0.007 0.000 0.945 74 T CA 0.161 62.271 62.100 0.017 0.000 1.030 74 T CB -0.153 68.721 68.868 0.009 0.000 0.912 74 T HN 0.956 nan 8.240 nan 0.000 0.483 75 I N 0.799 121.408 120.570 0.065 0.000 2.865 75 I HA 0.690 4.863 4.170 0.004 0.000 0.302 75 I C -0.883 175.319 176.117 0.141 0.000 1.140 75 I CA -1.538 59.809 61.300 0.078 0.000 1.021 75 I CB 2.039 40.088 38.000 0.083 0.000 1.233 75 I HN 0.476 nan 8.210 nan 0.000 0.427 76 M N 3.037 122.707 119.600 0.116 0.000 2.369 76 M HA 0.497 4.979 4.480 0.004 0.000 0.291 76 M C -0.296 176.089 176.300 0.142 0.000 1.178 76 M CA -0.404 54.965 55.300 0.115 0.000 0.996 76 M CB 1.829 34.467 32.600 0.063 0.000 1.472 76 M HN 0.644 nan 8.290 nan 0.000 0.496 77 T N 0.085 114.713 114.554 0.123 0.000 2.893 77 T HA 0.822 5.174 4.350 0.004 0.000 0.291 77 T C -0.425 174.299 174.700 0.039 0.000 1.028 77 T CA -0.509 61.651 62.100 0.099 0.000 0.995 77 T CB 1.952 70.923 68.868 0.172 0.000 1.051 77 T HN 0.931 nan 8.240 nan 0.000 0.470 78 G N 0.812 109.627 108.800 0.025 0.000 2.327 78 G HA2 0.316 4.279 3.960 0.004 0.000 0.291 78 G HA3 0.316 4.279 3.960 0.004 0.000 0.291 78 G C -1.699 173.206 174.900 0.009 0.000 1.290 78 G CA -0.694 44.414 45.100 0.013 0.000 0.857 78 G HN 0.486 nan 8.290 nan 0.000 0.520 79 D N 1.037 121.441 120.400 0.007 0.000 2.889 79 D HA 0.283 4.926 4.640 0.004 0.000 0.243 79 D C 0.772 177.071 176.300 -0.002 0.000 1.270 79 D CA 0.241 54.241 54.000 0.001 0.000 0.838 79 D CB 0.572 41.372 40.800 0.000 0.000 1.040 79 D HN 0.345 nan 8.370 nan 0.000 0.480 80 T N 0.885 115.439 114.554 0.001 0.000 2.853 80 T HA 0.072 4.425 4.350 0.004 0.000 0.298 80 T C -1.309 173.384 174.700 -0.012 0.000 0.978 80 T CA -1.236 60.862 62.100 -0.004 0.000 1.152 80 T CB 1.237 70.108 68.868 0.005 0.000 0.914 80 T HN -0.029 nan 8.240 nan 0.000 0.539 81 P HA 0.084 nan 4.420 nan 0.000 0.213 81 P C 0.577 177.861 177.300 -0.027 0.000 1.170 81 P CA 0.650 63.737 63.100 -0.021 0.000 0.893 81 P CB 0.073 31.760 31.700 -0.022 0.000 0.784 82 I N -1.075 119.477 120.570 -0.031 0.000 2.577 82 I HA 0.278 4.450 4.170 0.004 0.000 0.305 82 I C -0.620 175.470 176.117 -0.045 0.000 0.986 82 I CA -0.983 60.291 61.300 -0.043 0.000 1.189 82 I CB 1.292 39.265 38.000 -0.045 0.000 1.355 82 I HN -0.232 nan 8.210 nan 0.000 0.476 83 N N 7.682 126.339 118.700 -0.072 0.000 2.475 83 N HA 0.344 5.086 4.740 0.004 0.000 0.267 83 N C -0.827 174.624 175.510 -0.098 0.000 1.169 83 N CA 0.183 53.182 53.050 -0.086 0.000 0.947 83 N CB 0.843 39.238 38.487 -0.153 0.000 1.061 83 N HN 0.460 nan 8.380 nan 0.000 0.466 84 I N 1.501 122.069 120.570 -0.004 0.000 2.433 84 I HA 0.326 4.499 4.170 0.004 0.000 0.292 84 I C -0.516 175.767 176.117 0.277 0.000 1.001 84 I CA -0.746 60.590 61.300 0.059 0.000 1.119 84 I CB 1.199 39.234 38.000 0.058 0.000 1.289 84 I HN 0.142 nan 8.210 nan 0.000 0.438 85 F N 4.385 124.313 119.950 -0.036 0.000 2.300 85 F HA 0.441 4.970 4.527 0.004 0.000 0.364 85 F C 1.128 176.907 175.800 -0.036 0.000 1.090 85 F CA -1.240 56.739 58.000 -0.035 0.000 1.200 85 F CB 0.571 39.543 39.000 -0.047 0.000 1.493 85 F HN 0.566 nan 8.300 nan 0.000 0.518 86 G N 2.999 111.863 108.800 0.106 0.000 2.714 86 G HA2 -0.085 3.877 3.960 0.004 0.000 0.278 86 G HA3 -0.085 3.877 3.960 0.004 0.000 0.278 86 G C 1.221 176.112 174.900 -0.015 0.000 1.288 86 G CA -0.376 44.741 45.100 0.029 0.000 1.027 86 G HN 0.615 nan 8.290 nan 0.000 0.607 87 R N 0.320 120.808 120.500 -0.020 0.000 2.115 87 R HA -0.110 4.232 4.340 0.004 0.000 0.226 87 R C 2.650 178.920 176.300 -0.050 0.000 1.100 87 R CA 1.024 57.107 56.100 -0.029 0.000 0.980 87 R CB -0.369 29.921 30.300 -0.018 0.000 0.875 87 R HN 0.779 nan 8.270 nan 0.000 0.445 88 N N 2.522 121.191 118.700 -0.053 0.000 2.106 88 N HA -0.256 4.486 4.740 0.004 0.000 0.200 88 N C 1.466 176.917 175.510 -0.098 0.000 1.014 88 N CA 2.365 55.377 53.050 -0.065 0.000 0.891 88 N CB -0.628 37.824 38.487 -0.058 0.000 1.069 88 N HN 0.455 nan 8.380 nan 0.000 0.490 89 I N -2.595 117.874 120.570 -0.167 0.000 3.810 89 I HA 0.201 4.373 4.170 0.004 0.000 0.322 89 I C 1.466 177.483 176.117 -0.166 0.000 1.288 89 I CA -0.049 61.118 61.300 -0.222 0.000 1.143 89 I CB -0.220 37.516 38.000 -0.440 0.000 1.012 89 I HN -0.018 nan 8.210 nan 0.000 0.423 90 L N 1.382 122.545 121.223 -0.099 0.000 2.375 90 L HA -0.001 4.342 4.340 0.004 0.000 0.215 90 L C 2.262 179.112 176.870 -0.034 0.000 1.108 90 L CA 1.340 56.150 54.840 -0.050 0.000 0.830 90 L CB -0.214 41.827 42.059 -0.030 0.000 0.959 90 L HN 0.449 nan 8.230 nan 0.000 0.457 91 T N -4.614 109.917 114.554 -0.039 0.000 3.069 91 T HA 0.304 4.656 4.350 0.004 0.000 0.252 91 T C 1.436 176.120 174.700 -0.026 0.000 1.053 91 T CA 0.432 62.517 62.100 -0.025 0.000 0.964 91 T CB 0.655 69.510 68.868 -0.021 0.000 1.005 91 T HN 0.165 nan 8.240 nan 0.000 0.532 92 A N 1.460 124.256 122.820 -0.040 0.000 1.901 92 A HA 0.478 4.800 4.320 0.004 0.000 0.210 92 A C 2.028 179.600 177.584 -0.020 0.000 1.208 92 A CA 0.235 52.251 52.037 -0.036 0.000 0.644 92 A CB -0.570 18.392 19.000 -0.064 0.000 0.863 92 A HN 0.434 nan 8.150 nan 0.000 0.454 93 L N -0.454 120.757 121.223 -0.020 0.000 2.291 93 L HA 0.117 4.460 4.340 0.004 0.000 0.214 93 L C 1.412 178.291 176.870 0.014 0.000 1.120 93 L CA 0.717 55.560 54.840 0.006 0.000 0.799 93 L CB -0.306 41.761 42.059 0.013 0.000 0.925 93 L HN 0.585 nan 8.230 nan 0.000 0.446 94 G N 0.936 109.738 108.800 0.003 0.000 2.385 94 G HA2 -0.296 3.667 3.960 0.004 0.000 0.294 94 G HA3 -0.296 3.667 3.960 0.004 0.000 0.294 94 G C -0.043 174.868 174.900 0.018 0.000 1.070 94 G CA -0.139 44.966 45.100 0.008 0.000 1.172 94 G HN 0.154 nan 8.290 nan 0.000 0.516 95 M N 0.684 120.293 119.600 0.015 0.000 2.247 95 M HA 0.556 5.039 4.480 0.004 0.000 0.326 95 M C 0.915 177.227 176.300 0.019 0.000 1.134 95 M CA 0.168 55.482 55.300 0.023 0.000 1.136 95 M CB 1.441 34.051 32.600 0.017 0.000 1.454 95 M HN 0.776 nan 8.290 nan 0.000 0.467 96 S N 2.036 117.754 115.700 0.031 0.000 2.570 96 S HA 0.708 5.180 4.470 0.004 0.000 0.286 96 S C -1.180 173.440 174.600 0.034 0.000 1.099 96 S CA -1.063 57.154 58.200 0.028 0.000 0.913 96 S CB 1.789 65.005 63.200 0.027 0.000 1.085 96 S HN 0.743 nan 8.310 nan 0.000 0.480 97 L N 2.844 124.082 121.223 0.025 0.000 2.353 97 L HA 0.570 4.912 4.340 0.004 0.000 0.270 97 L C -1.695 175.188 176.870 0.022 0.000 1.003 97 L CA -0.324 54.530 54.840 0.023 0.000 0.862 97 L CB 0.620 42.685 42.059 0.010 0.000 1.221 97 L HN 0.780 nan 8.230 nan 0.000 0.430 98 N N 3.961 122.679 118.700 0.031 0.000 2.321 98 N HA 0.424 5.166 4.740 0.004 0.000 0.299 98 N C -0.285 175.241 175.510 0.026 0.000 1.048 98 N CA -0.549 52.518 53.050 0.028 0.000 0.836 98 N CB 2.653 41.161 38.487 0.036 0.000 1.269 98 N HN 0.423 nan 8.380 nan 0.000 0.486 99 L N 0.000 121.235 121.223 0.019 0.000 2.949 99 L HA 0.000 4.342 4.340 0.004 0.000 0.249 99 L CA 0.000 54.851 54.840 0.018 0.000 0.813 99 L CB 0.000 42.066 42.059 0.011 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502