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 2po6_1_F DATA FIRST_RESID 2 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.085 176.000 0.141 0.000 1.003 2 Q CA 0.000 55.879 55.803 0.127 0.000 1.022 2 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 3 R N 1.478 122.092 120.500 0.189 0.000 2.255 3 R HA 0.455 4.794 4.340 -0.001 0.000 0.326 3 R C -0.258 176.127 176.300 0.140 0.000 0.986 3 R CA 0.085 56.275 56.100 0.150 0.000 0.847 3 R CB 1.595 31.974 30.300 0.130 0.000 1.111 3 R HN -0.014 nan 8.270 nan 0.000 0.452 4 T N 4.756 119.361 114.554 0.086 0.000 2.869 4 T HA 0.309 4.658 4.350 -0.001 0.000 0.295 4 T C -1.921 172.785 174.700 0.010 0.000 0.987 4 T CA -1.837 60.279 62.100 0.027 0.000 1.109 4 T CB 0.707 69.604 68.868 0.047 0.000 0.932 4 T HN 0.343 nan 8.240 nan 0.000 0.518 5 P HA 0.222 nan 4.420 nan 0.000 0.271 5 P C -0.994 176.316 177.300 0.017 0.000 1.244 5 P CA -0.351 62.737 63.100 -0.019 0.000 0.793 5 P CB 0.507 32.080 31.700 -0.212 0.000 0.984 6 K N 1.666 122.095 120.400 0.048 0.000 2.613 6 K HA 0.387 4.707 4.320 -0.001 0.000 0.248 6 K C -1.107 175.538 176.600 0.075 0.000 0.959 6 K CA -0.634 55.691 56.287 0.064 0.000 0.855 6 K CB 0.625 33.179 32.500 0.090 0.000 1.143 6 K HN 0.337 nan 8.250 nan 0.000 0.437 7 I N 3.820 124.431 120.570 0.069 0.000 2.315 7 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 7 I C -0.269 175.944 176.117 0.159 0.000 1.006 7 I CA -0.400 60.955 61.300 0.093 0.000 1.265 7 I CB 1.547 39.576 38.000 0.048 0.000 1.387 7 I HN 0.415 nan 8.210 nan 0.000 0.475 8 Q N 5.440 125.392 119.800 0.254 0.000 2.327 8 Q HA 0.551 4.890 4.340 -0.001 0.000 0.270 8 Q C -1.255 175.011 176.000 0.443 0.000 1.022 8 Q CA -0.597 55.396 55.803 0.317 0.000 0.773 8 Q CB 2.742 31.670 28.738 0.317 0.000 1.251 8 Q HN 0.452 nan 8.270 nan 0.000 0.457 9 V N 3.901 124.048 119.914 0.388 0.000 2.483 9 V HA 0.641 4.760 4.120 -0.001 0.000 0.295 9 V C -0.708 175.714 176.094 0.547 0.000 1.035 9 V CA -0.658 61.856 62.300 0.358 0.000 0.896 9 V CB 0.233 32.223 31.823 0.279 0.000 0.986 9 V HN 0.734 nan 8.190 nan 0.000 0.447 10 Y N 1.071 121.486 120.300 0.193 0.000 2.670 10 Y HA 0.802 5.351 4.550 -0.001 0.000 0.334 10 Y C -0.334 175.600 175.900 0.056 0.000 1.185 10 Y CA -1.194 57.049 58.100 0.238 0.000 1.053 10 Y CB 1.182 39.742 38.460 0.167 0.000 1.298 10 Y HN 0.421 nan 8.280 nan 0.000 0.459 11 S N 0.664 116.559 115.700 0.324 0.000 2.608 11 S HA 0.403 4.872 4.470 -0.001 0.000 0.291 11 S C 0.546 175.227 174.600 0.135 0.000 1.146 11 S CA -0.951 57.343 58.200 0.157 0.000 1.043 11 S CB 2.013 65.453 63.200 0.400 0.000 1.037 11 S HN 0.779 nan 8.310 nan 0.000 0.520 12 R N 0.967 121.490 120.500 0.040 0.000 2.062 12 R HA 0.117 4.456 4.340 -0.001 0.000 0.226 12 R C -0.202 175.906 176.300 -0.321 0.000 1.125 12 R CA 1.554 57.561 56.100 -0.155 0.000 0.966 12 R CB -0.456 29.736 30.300 -0.181 0.000 0.861 12 R HN 0.851 nan 8.270 nan 0.000 0.433 13 H N -1.418 117.745 119.070 0.154 0.000 2.834 13 H HA 0.440 4.995 4.556 -0.001 0.000 0.369 13 H C -2.403 173.018 175.328 0.153 0.000 1.174 13 H CA -2.487 53.637 56.048 0.126 0.000 1.165 13 H CB 1.354 31.177 29.762 0.101 0.000 1.820 13 H HN -0.043 nan 8.280 nan 0.000 0.558 14 P HA 0.037 nan 4.420 nan 0.000 0.262 14 P C -0.844 176.576 177.300 0.200 0.000 1.182 14 P CA 0.030 63.251 63.100 0.201 0.000 0.761 14 P CB 0.252 32.035 31.700 0.139 0.000 0.795 15 A N 3.085 126.048 122.820 0.239 0.000 2.515 15 A HA 0.021 4.340 4.320 -0.001 0.000 0.263 15 A C 1.380 179.038 177.584 0.123 0.000 1.096 15 A CA 0.165 52.343 52.037 0.234 0.000 0.769 15 A CB -0.217 19.016 19.000 0.388 0.000 1.040 15 A HN 0.561 nan 8.150 nan 0.000 0.505 16 E N 2.684 122.920 120.200 0.061 0.000 2.166 16 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 16 E C 0.595 177.207 176.600 0.020 0.000 0.967 16 E CA 1.010 57.428 56.400 0.029 0.000 0.840 16 E CB -0.085 29.615 29.700 -0.000 0.000 0.795 16 E HN 0.849 nan 8.360 nan 0.000 0.470 17 N N -1.390 117.316 118.700 0.010 0.000 2.815 17 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 17 N C 0.227 175.732 175.510 -0.009 0.000 1.110 17 N CA 0.307 53.363 53.050 0.011 0.000 0.699 17 N CB -1.097 37.410 38.487 0.033 0.000 1.040 17 N HN 0.420 nan 8.380 nan 0.000 0.555 18 G N -0.133 108.645 108.800 -0.037 0.000 4.178 18 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.188 18 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.188 18 G C -0.170 174.697 174.900 -0.054 0.000 0.968 18 G CA 0.015 45.094 45.100 -0.036 0.000 0.965 18 G HN 0.216 nan 8.290 nan 0.000 0.396 19 K N 1.949 122.313 120.400 -0.061 0.000 2.172 19 K HA 0.633 4.952 4.320 -0.001 0.000 0.276 19 K C 0.349 176.882 176.600 -0.111 0.000 1.013 19 K CA -0.167 56.080 56.287 -0.067 0.000 0.913 19 K CB 1.338 33.810 32.500 -0.047 0.000 1.055 19 K HN 0.081 nan 8.250 nan 0.000 0.461 20 S N 2.897 118.536 115.700 -0.102 0.000 2.563 20 S HA 0.048 4.517 4.470 -0.001 0.000 0.284 20 S C -0.431 174.115 174.600 -0.090 0.000 1.331 20 S CA 0.042 58.162 58.200 -0.134 0.000 1.047 20 S CB -0.034 63.111 63.200 -0.093 0.000 0.859 20 S HN 0.855 nan 8.310 nan 0.000 0.514 21 N N 1.097 119.720 118.700 -0.129 0.000 3.243 21 N HA 0.461 5.201 4.740 -0.001 0.000 0.280 21 N C -1.884 173.735 175.510 0.183 0.000 1.545 21 N CA -0.709 52.407 53.050 0.110 0.000 0.854 21 N CB 0.806 39.321 38.487 0.048 0.000 1.612 21 N HN 0.499 nan 8.380 nan 0.000 0.577 22 F N 1.077 121.187 119.950 0.267 0.000 2.522 22 F HA 0.539 5.065 4.527 -0.001 0.000 0.324 22 F C -0.413 175.296 175.800 -0.152 0.000 1.077 22 F CA -0.794 57.260 58.000 0.090 0.000 0.944 22 F CB 1.661 40.638 39.000 -0.038 0.000 1.175 22 F HN 0.186 nan 8.300 nan 0.000 0.468 23 L N 4.321 125.311 121.223 -0.388 0.000 2.316 23 L HA 0.496 4.836 4.340 -0.001 0.000 0.280 23 L C -1.106 175.510 176.870 -0.423 0.000 1.006 23 L CA -0.496 53.871 54.840 -0.789 0.000 0.836 23 L CB 0.581 41.706 42.059 -1.556 0.000 1.221 23 L HN 0.419 nan 8.230 nan 0.000 0.418 24 N N 4.195 122.610 118.700 -0.474 0.000 2.414 24 N HA 0.227 4.966 4.740 -0.001 0.000 0.256 24 N C -0.916 174.331 175.510 -0.437 0.000 1.029 24 N CA -0.173 52.582 53.050 -0.491 0.000 0.948 24 N CB 1.423 39.311 38.487 -0.998 0.000 1.102 24 N HN 0.577 nan 8.380 nan 0.000 0.496 25 c N 4.228 122.769 118.600 -0.098 0.000 2.329 25 c HA 0.453 5.022 4.570 -0.001 0.000 0.329 25 c C -0.701 173.543 174.090 0.256 0.000 1.275 25 c CA -0.677 55.685 56.329 0.056 0.000 1.726 25 c CB -0.975 41.555 42.510 0.033 0.000 2.291 25 c HN 0.699 nan 8.230 nan 0.000 0.514 26 Y N 5.793 126.212 120.300 0.198 0.000 2.426 26 Y HA 0.574 5.124 4.550 -0.001 0.000 0.325 26 Y C -0.575 175.466 175.900 0.236 0.000 0.989 26 Y CA -0.553 57.716 58.100 0.283 0.000 1.284 26 Y CB 1.003 39.712 38.460 0.415 0.000 1.104 26 Y HN 0.547 nan 8.280 nan 0.000 0.481 27 V N 5.618 125.460 119.914 -0.121 0.000 2.465 27 V HA 0.698 4.817 4.120 -0.001 0.000 0.279 27 V C -0.271 175.740 176.094 -0.139 0.000 1.045 27 V CA -0.181 62.043 62.300 -0.127 0.000 0.938 27 V CB 0.953 32.665 31.823 -0.184 0.000 0.986 27 V HN 0.820 nan 8.190 nan 0.000 0.467 28 S N 1.775 117.500 115.700 0.041 0.000 2.596 28 S HA 0.751 5.220 4.470 -0.001 0.000 0.270 28 S C 0.430 175.193 174.600 0.273 0.000 1.155 28 S CA -0.095 58.199 58.200 0.156 0.000 0.827 28 S CB 1.627 64.809 63.200 -0.030 0.000 1.130 28 S HN 2.184 nan 8.310 nan 0.000 0.467 29 G N 0.524 109.456 108.800 0.221 0.000 2.179 29 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.257 29 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.257 29 G C -0.221 174.783 174.900 0.172 0.000 1.010 29 G CA 0.716 45.904 45.100 0.147 0.000 0.736 29 G HN 1.677 nan 8.290 nan 0.000 0.513 30 F N -0.806 119.209 119.950 0.109 0.000 2.450 30 F HA 0.910 5.436 4.527 -0.001 0.000 0.328 30 F C 0.099 176.097 175.800 0.330 0.000 1.068 30 F CA -1.824 56.210 58.000 0.057 0.000 1.007 30 F CB 1.408 40.294 39.000 -0.191 0.000 1.251 30 F HN 0.234 nan 8.300 nan 0.000 0.492 31 H N 0.602 119.886 119.070 0.358 0.000 3.151 31 H HA 0.314 4.870 4.556 -0.001 0.000 0.333 31 H C -3.135 172.506 175.328 0.521 0.000 1.093 31 H CA -1.428 54.871 56.048 0.419 0.000 1.342 31 H CB 2.720 32.586 29.762 0.173 0.000 1.983 31 H HN 0.431 nan 8.280 nan 0.000 0.503 32 P HA 0.089 nan 4.420 nan 0.000 0.297 32 P C 0.676 178.020 177.300 0.073 0.000 1.303 32 P CA -0.090 62.948 63.100 -0.105 0.000 0.753 32 P CB 0.643 32.297 31.700 -0.078 0.000 1.281 33 S N -2.799 112.692 115.700 -0.349 0.000 2.522 33 S HA -0.024 4.445 4.470 -0.001 0.000 0.227 33 S C 0.543 175.107 174.600 -0.060 0.000 0.986 33 S CA 0.329 58.217 58.200 -0.520 0.000 0.929 33 S CB -0.914 61.614 63.200 -1.119 0.000 0.769 33 S HN 0.319 nan 8.310 nan 0.000 0.529 34 D N 1.779 122.147 120.400 -0.054 0.000 2.426 34 D HA 0.314 4.953 4.640 -0.001 0.000 0.261 34 D C -0.546 175.751 176.300 -0.006 0.000 1.245 34 D CA 0.784 54.750 54.000 -0.057 0.000 0.917 34 D CB 0.296 41.025 40.800 -0.118 0.000 1.123 34 D HN 0.400 nan 8.370 nan 0.000 0.508 35 I N 1.743 122.302 120.570 -0.018 0.000 2.828 35 I HA 0.108 4.277 4.170 -0.001 0.000 0.295 35 I C -1.233 174.830 176.117 -0.090 0.000 1.459 35 I CA -0.549 60.708 61.300 -0.073 0.000 1.015 35 I CB 2.244 40.090 38.000 -0.257 0.000 1.345 35 I HN 0.056 nan 8.210 nan 0.000 0.449 36 E N 5.701 125.831 120.200 -0.117 0.000 2.186 36 E HA 0.471 4.820 4.350 -0.001 0.000 0.255 36 E C -1.565 174.914 176.600 -0.202 0.000 0.881 36 E CA -0.544 55.789 56.400 -0.112 0.000 0.752 36 E CB 2.193 31.847 29.700 -0.078 0.000 1.176 36 E HN 0.270 nan 8.360 nan 0.000 0.421 37 V N 4.014 123.737 119.914 -0.320 0.000 2.384 37 V HA 0.364 4.484 4.120 -0.001 0.000 0.287 37 V C -0.205 175.582 176.094 -0.512 0.000 1.020 37 V CA -0.709 61.241 62.300 -0.584 0.000 0.850 37 V CB 1.683 32.793 31.823 -1.188 0.000 0.987 37 V HN 0.601 nan 8.190 nan 0.000 0.436 38 D N 3.194 123.411 120.400 -0.305 0.000 2.490 38 D HA 0.673 5.312 4.640 -0.001 0.000 0.232 38 D C -0.793 175.429 176.300 -0.130 0.000 1.053 38 D CA -0.374 53.525 54.000 -0.168 0.000 0.914 38 D CB 2.735 43.483 40.800 -0.087 0.000 1.431 38 D HN 0.291 nan 8.370 nan 0.000 0.483 39 L N 0.854 122.040 121.223 -0.062 0.000 2.325 39 L HA 0.503 4.842 4.340 -0.001 0.000 0.278 39 L C -0.429 176.441 176.870 0.000 0.000 1.023 39 L CA -0.726 54.096 54.840 -0.029 0.000 0.811 39 L CB 1.408 43.453 42.059 -0.024 0.000 1.249 39 L HN 0.095 nan 8.230 nan 0.000 0.431 40 L N 3.285 124.521 121.223 0.020 0.000 2.305 40 L HA 0.463 4.802 4.340 -0.001 0.000 0.284 40 L C -0.218 176.644 176.870 -0.014 0.000 1.013 40 L CA -0.454 54.389 54.840 0.005 0.000 0.819 40 L CB 1.555 43.612 42.059 -0.003 0.000 1.227 40 L HN 0.505 nan 8.230 nan 0.000 0.417 41 K N 3.904 124.265 120.400 -0.065 0.000 2.281 41 K HA 0.268 4.587 4.320 -0.001 0.000 0.272 41 K C -0.015 176.476 176.600 -0.182 0.000 1.048 41 K CA -0.292 55.853 56.287 -0.237 0.000 0.898 41 K CB 0.282 32.694 32.500 -0.147 0.000 1.128 41 K HN 0.628 nan 8.250 nan 0.000 0.460 42 N N 3.442 122.013 118.700 -0.215 0.000 2.727 42 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 42 N C 0.475 175.947 175.510 -0.064 0.000 1.048 42 N CA 0.508 53.487 53.050 -0.118 0.000 0.714 42 N CB -0.858 37.568 38.487 -0.102 0.000 0.959 42 N HN 1.051 nan 8.380 nan 0.000 0.544 43 G N -0.829 107.940 108.800 -0.051 0.000 2.253 43 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.251 43 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.251 43 G C -0.087 174.797 174.900 -0.026 0.000 0.998 43 G CA 0.612 45.695 45.100 -0.028 0.000 0.621 43 G HN 0.573 nan 8.290 nan 0.000 0.524 44 E N 0.615 120.795 120.200 -0.033 0.000 2.202 44 E HA 0.582 4.931 4.350 -0.001 0.000 0.272 44 E C 0.824 177.411 176.600 -0.022 0.000 0.951 44 E CA -1.078 55.307 56.400 -0.025 0.000 0.813 44 E CB 0.762 30.448 29.700 -0.024 0.000 1.151 44 E HN 0.569 nan 8.360 nan 0.000 0.398 45 R N 2.725 123.215 120.500 -0.017 0.000 2.582 45 R HA 0.356 4.696 4.340 -0.001 0.000 0.271 45 R C -0.326 175.972 176.300 -0.004 0.000 1.078 45 R CA -0.310 55.782 56.100 -0.013 0.000 1.127 45 R CB 0.400 30.690 30.300 -0.017 0.000 1.038 45 R HN 0.326 nan 8.270 nan 0.000 0.500 46 I N 1.562 122.134 120.570 0.003 0.000 2.498 46 I HA 0.133 4.302 4.170 -0.001 0.000 0.301 46 I C 1.016 177.135 176.117 0.003 0.000 0.984 46 I CA -0.774 60.534 61.300 0.013 0.000 1.204 46 I CB 1.861 39.880 38.000 0.031 0.000 1.362 46 I HN 0.748 nan 8.210 nan 0.000 0.471 47 E N 3.159 123.360 120.200 0.001 0.000 2.045 47 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 47 E C 0.653 177.242 176.600 -0.019 0.000 0.968 47 E CA 1.046 57.442 56.400 -0.008 0.000 0.813 47 E CB -0.031 29.665 29.700 -0.006 0.000 0.780 47 E HN 0.396 nan 8.360 nan 0.000 0.455 48 K N 1.881 122.269 120.400 -0.019 0.000 3.277 48 K HA 0.077 4.397 4.320 -0.001 0.000 0.280 48 K C -0.151 176.417 176.600 -0.055 0.000 1.182 48 K CA -0.107 56.159 56.287 -0.035 0.000 1.219 48 K CB -0.168 32.318 32.500 -0.024 0.000 1.373 48 K HN -0.033 nan 8.250 nan 0.000 0.392 49 V N -1.015 118.863 119.914 -0.060 0.000 2.389 49 V HA 0.272 4.391 4.120 -0.001 0.000 0.264 49 V C 0.115 176.079 176.094 -0.216 0.000 1.049 49 V CA -0.656 61.597 62.300 -0.078 0.000 0.932 49 V CB 0.755 32.593 31.823 0.025 0.000 1.011 49 V HN 0.122 nan 8.190 nan 0.000 0.475 50 E N 4.043 124.016 120.200 -0.378 0.000 2.242 50 E HA 0.500 4.849 4.350 -0.001 0.000 0.275 50 E C -0.453 175.522 176.600 -1.041 0.000 1.002 50 E CA -0.288 55.720 56.400 -0.654 0.000 0.841 50 E CB 2.235 31.631 29.700 -0.507 0.000 1.109 50 E HN 1.086 nan 8.360 nan 0.000 0.394 51 H N -1.553 116.999 119.070 -0.864 0.000 3.379 51 H HA 0.608 5.163 4.556 -0.001 0.000 0.298 51 H C -0.198 174.888 175.328 -0.403 0.000 1.672 51 H CA -0.891 54.607 56.048 -0.917 0.000 1.446 51 H CB -0.007 28.929 29.762 -1.377 0.000 1.710 51 H HN 0.355 nan 8.280 nan 0.000 0.791 52 S N -1.186 114.543 115.700 0.049 0.000 2.766 52 S HA 0.403 4.872 4.470 -0.001 0.000 0.307 52 S C -0.798 173.766 174.600 -0.059 0.000 1.121 52 S CA -0.919 57.340 58.200 0.098 0.000 0.980 52 S CB 0.908 64.184 63.200 0.127 0.000 1.159 52 S HN 0.632 nan 8.310 nan 0.000 0.546 53 D N 2.017 122.402 120.400 -0.026 0.000 2.351 53 D HA 0.340 4.979 4.640 -0.001 0.000 0.251 53 D C 0.291 176.509 176.300 -0.136 0.000 1.137 53 D CA -0.468 53.479 54.000 -0.089 0.000 0.879 53 D CB 0.456 41.239 40.800 -0.029 0.000 1.181 53 D HN 0.521 nan 8.370 nan 0.000 0.448 54 L N 0.662 121.780 121.223 -0.174 0.000 2.461 54 L HA 0.544 4.883 4.340 -0.001 0.000 0.272 54 L C -0.011 176.770 176.870 -0.148 0.000 1.197 54 L CA 0.150 54.895 54.840 -0.159 0.000 0.836 54 L CB 0.440 42.425 42.059 -0.123 0.000 1.105 54 L HN 0.348 nan 8.230 nan 0.000 0.477 55 S N 2.086 117.611 115.700 -0.292 0.000 2.720 55 S HA 0.912 5.381 4.470 -0.001 0.000 0.287 55 S C -1.200 173.263 174.600 -0.229 0.000 1.168 55 S CA -0.568 57.408 58.200 -0.373 0.000 0.832 55 S CB 1.289 64.137 63.200 -0.587 0.000 1.166 55 S HN 0.767 nan 8.310 nan 0.000 0.493 56 F N 0.040 119.957 119.950 -0.055 0.000 2.578 56 F HA 0.794 5.320 4.527 -0.002 0.000 0.311 56 F C -0.088 175.843 175.800 0.218 0.000 1.094 56 F CA -0.869 57.153 58.000 0.036 0.000 0.923 56 F CB 0.989 39.843 39.000 -0.244 0.000 1.230 56 F HN 0.379 nan 8.300 nan 0.000 0.450 57 S N 1.628 117.580 115.700 0.420 0.000 2.617 57 S HA 0.145 4.614 4.470 -0.001 0.000 0.259 57 S C 1.205 175.824 174.600 0.031 0.000 1.301 57 S CA -0.745 57.551 58.200 0.160 0.000 0.984 57 S CB 1.021 64.254 63.200 0.054 0.000 0.954 57 S HN 0.852 nan 8.310 nan 0.000 0.572 58 K N 0.974 121.312 120.400 -0.103 0.000 2.147 58 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 58 K C 0.719 177.053 176.600 -0.443 0.000 1.049 58 K CA 1.436 57.561 56.287 -0.270 0.000 0.936 58 K CB -0.272 32.100 32.500 -0.212 0.000 0.722 58 K HN 0.715 nan 8.250 nan 0.000 0.446 59 D N -0.998 119.252 120.400 -0.249 0.000 2.494 59 D HA -0.133 4.507 4.640 -0.001 0.000 0.249 59 D C -0.447 175.790 176.300 -0.104 0.000 1.223 59 D CA -0.004 53.875 54.000 -0.201 0.000 0.865 59 D CB -0.949 39.805 40.800 -0.076 0.000 0.974 59 D HN 0.371 nan 8.370 nan 0.000 0.491 60 W N 0.367 121.614 121.300 -0.089 0.000 3.245 60 W HA -0.288 4.371 4.660 -0.001 0.000 0.284 60 W C 0.284 176.548 176.519 -0.425 0.000 1.073 60 W CA 0.559 57.726 57.345 -0.295 0.000 0.611 60 W CB -2.463 26.780 29.460 -0.361 0.000 2.100 60 W HN 0.252 nan 8.180 nan 0.000 1.474 61 S N -0.026 115.623 115.700 -0.084 0.000 2.541 61 S HA 0.716 5.186 4.470 -0.001 0.000 0.283 61 S C -0.303 174.190 174.600 -0.179 0.000 1.196 61 S CA -1.002 57.107 58.200 -0.152 0.000 1.062 61 S CB 1.084 64.274 63.200 -0.017 0.000 1.009 61 S HN 0.040 nan 8.310 nan 0.000 0.502 62 F N 1.916 121.739 119.950 -0.212 0.000 2.382 62 F HA 0.564 5.091 4.527 -0.001 0.000 0.331 62 F C 0.285 175.925 175.800 -0.267 0.000 1.121 62 F CA -0.563 57.181 58.000 -0.426 0.000 1.183 62 F CB 0.588 38.981 39.000 -1.012 0.000 1.207 62 F HN 0.779 nan 8.300 nan 0.000 0.555 63 Y N -0.214 120.156 120.300 0.117 0.000 2.581 63 Y HA 0.801 5.350 4.550 -0.001 0.000 0.337 63 Y C -2.036 173.973 175.900 0.182 0.000 1.108 63 Y CA -1.702 56.480 58.100 0.137 0.000 1.033 63 Y CB 1.534 40.026 38.460 0.053 0.000 1.318 63 Y HN 0.578 nan 8.280 nan 0.000 0.459 64 L N 3.795 125.137 121.223 0.197 0.000 2.639 64 L HA 0.369 4.708 4.340 -0.001 0.000 0.264 64 L C -1.923 175.126 176.870 0.298 0.000 0.948 64 L CA -0.867 54.088 54.840 0.191 0.000 0.912 64 L CB 2.019 44.223 42.059 0.241 0.000 1.294 64 L HN 0.830 nan 8.230 nan 0.000 0.412 65 L N 4.722 126.167 121.223 0.371 0.000 2.261 65 L HA 0.427 4.766 4.340 -0.001 0.000 0.289 65 L C -1.172 175.881 176.870 0.305 0.000 1.059 65 L CA 0.363 55.484 54.840 0.468 0.000 0.816 65 L CB 0.428 42.782 42.059 0.492 0.000 1.191 65 L HN 0.315 nan 8.230 nan 0.000 0.431 66 Y N 5.521 125.930 120.300 0.182 0.000 2.334 66 Y HA 0.575 5.124 4.550 -0.001 0.000 0.328 66 Y C -0.377 175.565 175.900 0.070 0.000 1.130 66 Y CA 0.071 58.196 58.100 0.040 0.000 1.163 66 Y CB 1.281 39.741 38.460 0.001 0.000 1.207 66 Y HN 0.625 nan 8.280 nan 0.000 0.471 67 Y N -0.989 119.365 120.300 0.089 0.000 2.638 67 Y HA 0.778 5.327 4.550 -0.001 0.000 0.335 67 Y C -0.946 174.951 175.900 -0.005 0.000 1.155 67 Y CA -1.185 56.922 58.100 0.010 0.000 1.046 67 Y CB 1.856 40.342 38.460 0.043 0.000 1.303 67 Y HN 0.524 nan 8.280 nan 0.000 0.460 68 T N 0.370 115.014 114.554 0.150 0.000 2.840 68 T HA 0.324 4.673 4.350 -0.001 0.000 0.317 68 T C -1.831 172.801 174.700 -0.112 0.000 1.401 68 T CA -0.641 61.474 62.100 0.025 0.000 1.028 68 T CB 1.661 70.488 68.868 -0.068 0.000 1.317 68 T HN 0.921 nan 8.240 nan 0.000 0.495 69 E N 2.063 122.142 120.200 -0.203 0.000 2.338 69 E HA 0.564 4.913 4.350 -0.001 0.000 0.272 69 E C -0.859 175.713 176.600 -0.046 0.000 1.029 69 E CA -0.289 55.894 56.400 -0.363 0.000 0.872 69 E CB 0.268 29.766 29.700 -0.338 0.000 1.015 69 E HN 0.473 nan 8.360 nan 0.000 0.417 70 F N 0.501 120.253 119.950 -0.331 0.000 2.713 70 F HA 0.592 5.118 4.527 -0.001 0.000 0.311 70 F C -1.513 174.174 175.800 -0.188 0.000 1.141 70 F CA -1.295 56.566 58.000 -0.232 0.000 0.939 70 F CB 0.996 39.795 39.000 -0.335 0.000 1.325 70 F HN 0.185 nan 8.300 nan 0.000 0.453 71 T N 3.557 117.894 114.554 -0.362 0.000 2.786 71 T HA 0.623 4.972 4.350 -0.001 0.000 0.283 71 T C -2.849 171.579 174.700 -0.454 0.000 0.992 71 T CA -1.125 60.697 62.100 -0.463 0.000 0.954 71 T CB 1.592 70.349 68.868 -0.185 0.000 0.934 71 T HN 0.423 nan 8.240 nan 0.000 0.440 72 P HA 0.522 nan 4.420 nan 0.000 0.277 72 P C -0.591 176.724 177.300 0.026 0.000 1.240 72 P CA -0.450 62.536 63.100 -0.191 0.000 0.798 72 P CB 0.695 32.308 31.700 -0.145 0.000 0.979 73 T N -2.895 111.758 114.554 0.166 0.000 2.864 73 T HA 0.283 4.633 4.350 -0.001 0.000 0.299 73 T C 0.765 175.552 174.700 0.145 0.000 1.166 73 T CA -0.709 61.463 62.100 0.119 0.000 1.007 73 T CB 1.780 70.702 68.868 0.090 0.000 1.219 73 T HN 0.414 nan 8.240 nan 0.000 0.506 74 E N 0.604 120.859 120.200 0.093 0.000 2.077 74 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 74 E C 2.413 179.058 176.600 0.076 0.000 0.989 74 E CA 1.628 58.075 56.400 0.078 0.000 0.800 74 E CB -0.330 29.398 29.700 0.047 0.000 0.746 74 E HN 0.726 nan 8.360 nan 0.000 0.452 75 K N 1.036 121.476 120.400 0.066 0.000 2.026 75 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 75 K C 0.810 177.446 176.600 0.059 0.000 1.048 75 K CA 1.684 58.001 56.287 0.050 0.000 0.929 75 K CB -0.814 31.707 32.500 0.036 0.000 0.713 75 K HN 0.134 nan 8.250 nan 0.000 0.439 76 D N 1.390 121.843 120.400 0.089 0.000 2.425 76 D HA 0.256 4.895 4.640 -0.001 0.000 0.247 76 D C -0.051 176.329 176.300 0.134 0.000 1.147 76 D CA 0.173 54.214 54.000 0.069 0.000 0.879 76 D CB 0.959 41.840 40.800 0.135 0.000 1.179 76 D HN 0.703 nan 8.370 nan 0.000 0.456 77 E N 0.984 121.186 120.200 0.003 0.000 2.222 77 E HA 0.506 4.856 4.350 -0.001 0.000 0.267 77 E C -1.349 175.246 176.600 -0.008 0.000 0.884 77 E CA -0.921 55.552 56.400 0.121 0.000 0.764 77 E CB 1.093 30.845 29.700 0.086 0.000 1.169 77 E HN 0.259 nan 8.360 nan 0.000 0.413 78 Y N 1.256 121.750 120.300 0.323 0.000 2.468 78 Y HA 0.766 5.316 4.550 -0.001 0.000 0.342 78 Y C -0.006 176.025 175.900 0.219 0.000 1.021 78 Y CA -0.650 57.597 58.100 0.246 0.000 1.079 78 Y CB 2.515 41.103 38.460 0.213 0.000 1.226 78 Y HN 0.841 nan 8.280 nan 0.000 0.460 79 A N 0.828 123.796 122.820 0.247 0.000 2.566 79 A HA 0.707 5.026 4.320 -0.001 0.000 0.292 79 A C -1.779 175.861 177.584 0.094 0.000 1.112 79 A CA -0.733 51.403 52.037 0.164 0.000 0.707 79 A CB 1.246 20.305 19.000 0.099 0.000 1.302 79 A HN 0.830 nan 8.150 nan 0.000 0.409 80 c N 1.538 120.176 118.600 0.063 0.000 2.369 80 c HA 0.816 5.385 4.570 -0.001 0.000 0.322 80 c C -0.330 173.746 174.090 -0.022 0.000 1.258 80 c CA -0.575 55.755 56.329 0.001 0.000 1.487 80 c CB 0.535 43.046 42.510 0.001 0.000 2.165 80 c HN 0.823 nan 8.230 nan 0.000 0.483 81 R N 5.127 125.591 120.500 -0.061 0.000 2.387 81 R HA 0.758 5.097 4.340 -0.001 0.000 0.314 81 R C -1.835 174.398 176.300 -0.111 0.000 0.958 81 R CA -0.192 55.870 56.100 -0.065 0.000 0.846 81 R CB 1.580 31.851 30.300 -0.048 0.000 1.147 81 R HN 0.652 nan 8.270 nan 0.000 0.447 82 V N 4.591 124.445 119.914 -0.099 0.000 2.656 82 V HA 0.436 4.555 4.120 -0.001 0.000 0.307 82 V C -0.356 175.687 176.094 -0.084 0.000 1.051 82 V CA -1.029 61.192 62.300 -0.132 0.000 0.893 82 V CB 2.063 33.789 31.823 -0.162 0.000 0.999 82 V HN 0.700 nan 8.190 nan 0.000 0.426 83 N N 2.491 121.142 118.700 -0.080 0.000 2.258 83 N HA 0.506 5.246 4.740 -0.001 0.000 0.299 83 N C -1.641 173.873 175.510 0.007 0.000 1.047 83 N CA -0.337 52.694 53.050 -0.032 0.000 0.814 83 N CB 2.063 40.528 38.487 -0.037 0.000 1.413 83 N HN 0.952 nan 8.380 nan 0.000 0.478 84 H N 1.970 120.994 119.070 -0.078 0.000 3.064 84 H HA 0.142 4.697 4.556 -0.001 0.000 0.352 84 H C -0.072 175.250 175.328 -0.009 0.000 1.260 84 H CA -0.386 55.626 56.048 -0.059 0.000 1.160 84 H CB 1.631 31.340 29.762 -0.088 0.000 1.879 84 H HN 0.241 nan 8.280 nan 0.000 0.544 85 V N 3.044 122.688 119.914 -0.450 0.000 2.469 85 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 85 V C 2.284 178.412 176.094 0.057 0.000 1.064 85 V CA 3.142 65.338 62.300 -0.173 0.000 1.066 85 V CB -0.597 31.094 31.823 -0.219 0.000 0.667 85 V HN 0.926 nan 8.190 nan 0.000 0.461 86 T N -0.518 114.226 114.554 0.317 0.000 2.867 86 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 86 T C 0.536 175.333 174.700 0.161 0.000 1.057 86 T CA 0.930 63.192 62.100 0.269 0.000 1.136 86 T CB -0.530 68.528 68.868 0.318 0.000 0.874 86 T HN 0.419 nan 8.240 nan 0.000 0.466 87 L N 1.770 123.089 121.223 0.159 0.000 2.280 87 L HA 0.683 5.022 4.340 -0.001 0.000 0.287 87 L C 1.368 178.271 176.870 0.056 0.000 1.023 87 L CA -0.681 54.209 54.840 0.084 0.000 0.819 87 L CB 1.122 43.219 42.059 0.062 0.000 1.212 87 L HN 0.083 nan 8.230 nan 0.000 0.420 88 S N 1.152 116.876 115.700 0.038 0.000 2.348 88 S HA -0.073 4.396 4.470 -0.001 0.000 0.221 88 S C 0.972 175.581 174.600 0.015 0.000 1.033 88 S CA 0.634 58.847 58.200 0.022 0.000 1.010 88 S CB -0.364 62.847 63.200 0.019 0.000 0.891 88 S HN 0.750 nan 8.310 nan 0.000 0.442 89 Q N 3.037 122.846 119.800 0.015 0.000 2.314 89 Q HA 0.383 4.722 4.340 -0.001 0.000 0.258 89 Q C -2.424 173.581 176.000 0.007 0.000 0.954 89 Q CA -2.044 53.765 55.803 0.009 0.000 0.890 89 Q CB 0.637 29.381 28.738 0.010 0.000 1.210 89 Q HN 0.359 nan 8.270 nan 0.000 0.410 90 P HA 0.050 nan 4.420 nan 0.000 0.269 90 P C -0.700 176.596 177.300 -0.007 0.000 1.209 90 P CA 0.134 63.229 63.100 -0.009 0.000 0.776 90 P CB 0.708 32.399 31.700 -0.015 0.000 0.876 91 K N 2.628 123.020 120.400 -0.013 0.000 2.292 91 K HA 0.516 4.835 4.320 -0.001 0.000 0.257 91 K C -0.380 176.214 176.600 -0.010 0.000 0.940 91 K CA -0.953 55.329 56.287 -0.008 0.000 0.811 91 K CB 0.656 33.152 32.500 -0.007 0.000 1.120 91 K HN 0.459 nan 8.250 nan 0.000 0.428 92 I N 0.842 121.414 120.570 0.004 0.000 2.433 92 I HA 0.485 4.654 4.170 -0.001 0.000 0.292 92 I C -1.045 175.091 176.117 0.033 0.000 1.001 92 I CA -0.982 60.326 61.300 0.013 0.000 1.119 92 I CB 2.002 40.011 38.000 0.016 0.000 1.289 92 I HN 0.115 nan 8.210 nan 0.000 0.438 93 V N 6.180 126.123 119.914 0.049 0.000 2.349 93 V HA 0.332 4.452 4.120 -0.001 0.000 0.284 93 V C 0.211 176.375 176.094 0.116 0.000 1.014 93 V CA -0.798 61.548 62.300 0.077 0.000 0.826 93 V CB 1.232 33.106 31.823 0.084 0.000 1.009 93 V HN 0.676 nan 8.190 nan 0.000 0.431 94 K N 3.218 123.686 120.400 0.113 0.000 2.484 94 K HA -0.006 4.313 4.320 -0.001 0.000 0.280 94 K C -0.279 176.452 176.600 0.220 0.000 1.013 94 K CA -0.156 56.221 56.287 0.150 0.000 1.029 94 K CB 0.890 33.447 32.500 0.095 0.000 0.902 94 K HN 0.695 nan 8.250 nan 0.000 0.481 95 W N 4.727 126.089 121.300 0.104 0.000 2.419 95 W HA 0.031 4.690 4.660 -0.001 0.000 0.312 95 W C -0.281 176.312 176.519 0.123 0.000 1.323 95 W CA -0.236 57.180 57.345 0.117 0.000 1.293 95 W CB 0.350 29.887 29.460 0.128 0.000 1.324 95 W HN 0.417 nan 8.180 nan 0.000 0.512 96 D N 4.675 124.834 120.400 -0.400 0.000 2.198 96 D HA 0.129 4.769 4.640 -0.001 0.000 0.245 96 D C 1.248 177.015 176.300 -0.888 0.000 1.079 96 D CA -0.311 53.385 54.000 -0.507 0.000 0.854 96 D CB 1.252 41.931 40.800 -0.203 0.000 1.148 96 D HN 0.621 nan 8.370 nan 0.000 0.456 97 R N 2.174 122.170 120.500 -0.839 0.000 2.303 97 R HA -0.119 4.221 4.340 -0.001 0.000 0.225 97 R C -0.204 175.939 176.300 -0.261 0.000 1.114 97 R CA 1.483 57.203 56.100 -0.633 0.000 1.007 97 R CB 0.349 30.418 30.300 -0.386 0.000 0.861 97 R HN 0.487 nan 8.270 nan 0.000 0.471 98 D N -1.414 118.860 120.400 -0.209 0.000 3.519 98 D HA 0.191 4.830 4.640 -0.001 0.000 0.203 98 D C 0.526 176.795 176.300 -0.052 0.000 1.117 98 D CA 0.270 54.216 54.000 -0.090 0.000 1.295 98 D CB -0.379 40.378 40.800 -0.071 0.000 0.943 98 D HN -0.030 nan 8.370 nan 0.000 0.220 99 M N 0.000 119.578 119.600 -0.037 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411