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 2i2p_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 R N -0.607 119.917 120.500 0.040 0.000 2.824 2 R HA 0.334 4.674 4.340 0.000 0.000 0.267 2 R C -1.662 174.572 176.300 -0.110 0.000 1.035 2 R CA -0.767 55.240 56.100 -0.156 0.000 0.887 2 R CB 1.764 31.887 30.300 -0.295 0.000 1.262 2 R HN 0.781 nan 8.270 nan 0.000 0.487 3 H N 0.565 119.507 119.070 -0.214 0.000 2.671 3 H HA 0.312 4.868 4.556 0.000 0.000 0.372 3 H C -0.589 174.520 175.328 -0.365 0.000 1.227 3 H CA 0.122 56.094 56.048 -0.127 0.000 1.426 3 H CB 0.668 30.392 29.762 -0.063 0.000 1.480 3 H HN 0.315 nan 8.280 nan 0.000 0.611 4 Y N -0.920 119.497 120.300 0.195 0.000 2.728 4 Y HA 0.226 4.776 4.550 0.000 0.000 0.330 4 Y C -0.272 175.682 175.900 0.090 0.000 1.234 4 Y CA -0.841 57.328 58.100 0.115 0.000 1.070 4 Y CB 1.907 40.423 38.460 0.093 0.000 1.300 4 Y HN 0.577 nan 8.280 nan 0.000 0.467 5 E N 1.946 122.308 120.200 0.271 0.000 3.124 5 E HA 0.164 4.515 4.350 0.000 0.000 0.331 5 E C -1.741 174.910 176.600 0.084 0.000 1.139 5 E CA -0.117 56.365 56.400 0.137 0.000 0.949 5 E CB 0.756 30.512 29.700 0.094 0.000 1.423 5 E HN 0.599 nan 8.360 nan 0.000 0.388 6 I N 0.066 120.679 120.570 0.071 0.000 2.662 6 I HA 0.461 4.632 4.170 0.000 0.000 0.291 6 I C -1.009 175.047 176.117 -0.102 0.000 1.046 6 I CA -0.218 61.090 61.300 0.014 0.000 1.361 6 I CB 1.577 39.614 38.000 0.060 0.000 1.429 6 I HN 0.011 nan 8.210 nan 0.000 0.558 7 V N 8.223 128.039 119.914 -0.163 0.000 2.610 7 V HA 0.617 4.737 4.120 0.000 0.000 0.298 7 V C -1.407 174.490 176.094 -0.328 0.000 1.067 7 V CA -0.421 61.685 62.300 -0.323 0.000 0.894 7 V CB 1.245 32.904 31.823 -0.274 0.000 1.015 7 V HN 0.815 nan 8.190 nan 0.000 0.432 8 F N 4.666 124.410 119.950 -0.343 0.000 2.561 8 F HA 0.887 5.414 4.527 0.000 0.000 0.321 8 F C -0.711 174.849 175.800 -0.401 0.000 1.065 8 F CA -1.675 56.056 58.000 -0.448 0.000 0.934 8 F CB 2.015 40.605 39.000 -0.684 0.000 1.215 8 F HN 0.371 nan 8.300 nan 0.000 0.471 9 M N 3.922 123.441 119.600 -0.136 0.000 2.043 9 M HA 0.526 5.006 4.480 0.000 0.000 0.322 9 M C -1.199 175.075 176.300 -0.044 0.000 0.962 9 M CA -0.710 54.428 55.300 -0.270 0.000 0.927 9 M CB 1.613 33.888 32.600 -0.542 0.000 1.466 9 M HN 0.441 nan 8.290 nan 0.000 0.412 10 V N 1.990 121.983 119.914 0.131 0.000 2.607 10 V HA 0.163 4.283 4.120 0.000 0.000 0.289 10 V C 0.602 176.766 176.094 0.117 0.000 1.053 10 V CA -0.642 61.730 62.300 0.121 0.000 0.996 10 V CB 0.971 32.892 31.823 0.164 0.000 0.995 10 V HN 0.654 nan 8.190 nan 0.000 0.476 11 H N 7.823 126.895 119.070 0.002 0.000 3.094 11 H HA 0.029 4.585 4.556 0.000 0.000 0.320 11 H C -1.408 173.922 175.328 0.004 0.000 1.000 11 H CA -1.323 54.727 56.048 0.003 0.000 1.413 11 H CB 1.481 31.239 29.762 -0.006 0.000 1.405 11 H HN 0.391 nan 8.280 nan 0.000 0.586 12 P HA -0.145 nan 4.420 nan 0.000 0.217 12 P C 0.684 178.056 177.300 0.121 0.000 1.150 12 P CA 1.037 64.260 63.100 0.204 0.000 0.832 12 P CB 0.481 32.306 31.700 0.209 0.000 0.787 13 D N -0.878 119.605 120.400 0.137 0.000 2.351 13 D HA -0.094 4.546 4.640 0.000 0.000 0.216 13 D C 1.368 177.604 176.300 -0.107 0.000 0.968 13 D CA 1.032 54.994 54.000 -0.064 0.000 0.899 13 D CB -0.274 40.374 40.800 -0.253 0.000 0.907 13 D HN 0.212 nan 8.370 nan 0.000 0.514 14 Q N 0.055 119.808 119.800 -0.077 0.000 2.333 14 Q HA 0.137 4.477 4.340 0.000 0.000 0.365 14 Q C 0.227 176.171 176.000 -0.093 0.000 0.882 14 Q CA -0.050 55.706 55.803 -0.078 0.000 1.124 14 Q CB 0.452 29.148 28.738 -0.069 0.000 1.345 14 Q HN -0.086 nan 8.270 nan 0.000 0.409 15 S N 0.155 115.772 115.700 -0.138 0.000 2.593 15 S HA -0.013 4.457 4.470 0.000 0.000 0.217 15 S C 1.292 175.772 174.600 -0.200 0.000 0.966 15 S CA 0.418 58.425 58.200 -0.321 0.000 0.914 15 S CB 0.313 63.295 63.200 -0.364 0.000 0.776 15 S HN 0.510 nan 8.310 nan 0.000 0.523 16 E N 0.928 121.069 120.200 -0.100 0.000 2.170 16 E HA -0.076 4.274 4.350 0.000 0.000 0.191 16 E C 1.673 178.251 176.600 -0.038 0.000 0.981 16 E CA 0.845 57.214 56.400 -0.052 0.000 0.830 16 E CB -0.414 29.264 29.700 -0.036 0.000 0.775 16 E HN 0.638 nan 8.360 nan 0.000 0.470 17 Q N 0.434 120.207 119.800 -0.045 0.000 2.432 17 Q HA 0.035 4.376 4.340 0.000 0.000 0.205 17 Q C 2.115 178.106 176.000 -0.015 0.000 0.945 17 Q CA 0.321 56.104 55.803 -0.033 0.000 0.924 17 Q CB 0.294 29.010 28.738 -0.037 0.000 1.016 17 Q HN 0.128 nan 8.270 nan 0.000 0.503 18 V N 2.393 122.305 119.914 -0.003 0.000 2.278 18 V HA -0.260 3.860 4.120 0.000 0.000 0.251 18 V C -0.714 175.457 176.094 0.127 0.000 1.062 18 V CA 2.394 64.755 62.300 0.103 0.000 1.038 18 V CB -1.701 30.198 31.823 0.127 0.000 0.646 18 V HN 0.455 nan 8.190 nan 0.000 0.447 19 P HA -0.133 nan 4.420 nan 0.000 0.213 19 P C 1.838 179.151 177.300 0.022 0.000 1.170 19 P CA 2.259 65.404 63.100 0.075 0.000 0.893 19 P CB -0.410 31.325 31.700 0.058 0.000 0.784 20 G N -0.191 108.602 108.800 -0.011 0.000 2.450 20 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 20 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 20 G C 1.744 176.571 174.900 -0.122 0.000 1.130 20 G CA 1.048 46.118 45.100 -0.051 0.000 0.760 20 G HN 0.206 nan 8.290 nan 0.000 0.557 21 M N 0.080 119.597 119.600 -0.138 0.000 2.065 21 M HA -0.047 4.433 4.480 0.000 0.000 0.259 21 M C 2.506 178.416 176.300 -0.649 0.000 1.069 21 M CA 1.514 56.623 55.300 -0.319 0.000 1.110 21 M CB -0.261 32.238 32.600 -0.167 0.000 1.328 21 M HN 0.248 nan 8.290 nan 0.000 0.405 22 I N -0.110 120.307 120.570 -0.255 0.000 2.236 22 I HA -0.361 3.809 4.170 0.000 0.000 0.249 22 I C 2.139 178.164 176.117 -0.154 0.000 1.102 22 I CA 1.538 62.793 61.300 -0.074 0.000 1.365 22 I CB -0.622 37.479 38.000 0.168 0.000 1.051 22 I HN 0.439 nan 8.210 nan 0.000 0.420 23 E N 0.601 120.707 120.200 -0.156 0.000 2.033 23 E HA -0.299 4.051 4.350 0.000 0.000 0.199 23 E C 2.278 178.811 176.600 -0.112 0.000 1.011 23 E CA 1.504 57.848 56.400 -0.094 0.000 0.815 23 E CB -0.051 29.602 29.700 -0.078 0.000 0.755 23 E HN 0.211 nan 8.360 nan 0.000 0.451 24 R N -0.212 120.153 120.500 -0.226 0.000 2.119 24 R HA -0.199 4.141 4.340 0.000 0.000 0.246 24 R C 2.082 178.392 176.300 0.017 0.000 1.146 24 R CA 1.846 57.861 56.100 -0.142 0.000 0.962 24 R CB -0.535 29.638 30.300 -0.211 0.000 0.863 24 R HN 0.436 nan 8.270 nan 0.000 0.442 25 Y N -0.791 119.524 120.300 0.026 0.000 2.114 25 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 25 Y C 2.689 178.611 175.900 0.037 0.000 1.143 25 Y CA 1.045 59.169 58.100 0.039 0.000 1.135 25 Y CB -0.825 37.707 38.460 0.121 0.000 0.980 25 Y HN 0.280 nan 8.280 nan 0.000 0.499 26 T N -1.268 113.402 114.554 0.194 0.000 2.737 26 T HA -0.242 4.109 4.350 0.000 0.000 0.269 26 T C 1.905 176.647 174.700 0.070 0.000 1.040 26 T CA 1.166 63.333 62.100 0.112 0.000 1.142 26 T CB -0.624 68.289 68.868 0.076 0.000 0.861 26 T HN 0.371 nan 8.240 nan 0.000 0.456 27 A N 1.676 124.528 122.820 0.054 0.000 1.930 27 A HA 0.623 4.943 4.320 0.000 0.000 0.215 27 A C 2.515 180.123 177.584 0.039 0.000 1.176 27 A CA 0.964 53.020 52.037 0.033 0.000 0.632 27 A CB -1.006 18.002 19.000 0.014 0.000 0.819 27 A HN 0.773 nan 8.150 nan 0.000 0.445 28 A N -0.857 121.997 122.820 0.057 0.000 2.250 28 A HA 0.376 4.696 4.320 0.000 0.000 0.208 28 A C 1.196 178.806 177.584 0.043 0.000 1.254 28 A CA 0.789 52.854 52.037 0.046 0.000 0.858 28 A CB -0.688 18.346 19.000 0.057 0.000 0.820 28 A HN 0.508 nan 8.150 nan 0.000 0.484 29 I N -3.484 117.115 120.570 0.048 0.000 4.864 29 I HA -0.011 4.159 4.170 0.000 0.000 0.337 29 I C 1.794 177.934 176.117 0.038 0.000 1.283 29 I CA 0.412 61.740 61.300 0.048 0.000 1.350 29 I CB 0.171 38.205 38.000 0.057 0.000 1.412 29 I HN 0.075 nan 8.210 nan 0.000 0.487 30 T N 1.009 115.582 114.554 0.032 0.000 2.643 30 T HA -0.070 4.280 4.350 0.000 0.000 0.256 30 T C 1.961 176.675 174.700 0.024 0.000 1.061 30 T CA 1.844 63.959 62.100 0.024 0.000 1.163 30 T CB -0.673 68.207 68.868 0.020 0.000 0.865 30 T HN 0.468 nan 8.240 nan 0.000 0.407 31 G N 0.852 109.665 108.800 0.021 0.000 2.470 31 G HA2 0.022 3.982 3.960 0.000 0.000 0.220 31 G HA3 0.022 3.982 3.960 0.000 0.000 0.220 31 G C 1.446 176.361 174.900 0.024 0.000 1.121 31 G CA 0.775 45.886 45.100 0.020 0.000 0.766 31 G HN 0.597 nan 8.290 nan 0.000 0.553 32 A N 0.067 122.904 122.820 0.028 0.000 2.238 32 A HA 0.345 4.665 4.320 0.000 0.000 0.208 32 A C 1.235 178.845 177.584 0.043 0.000 1.177 32 A CA 1.003 53.060 52.037 0.034 0.000 0.804 32 A CB -0.083 18.939 19.000 0.037 0.000 0.823 32 A HN 0.234 nan 8.150 nan 0.000 0.482 33 E N -1.774 118.450 120.200 0.039 0.000 2.883 33 E HA -0.197 4.153 4.350 0.000 0.000 0.271 33 E C 0.678 177.313 176.600 0.058 0.000 1.049 33 E CA 1.012 57.438 56.400 0.043 0.000 0.817 33 E CB -2.452 27.273 29.700 0.043 0.000 1.407 33 E HN 0.739 nan 8.360 nan 0.000 0.434 34 G N -0.255 108.582 108.800 0.062 0.000 2.535 34 G HA2 0.530 4.490 3.960 0.000 0.000 0.282 34 G HA3 0.530 4.490 3.960 0.000 0.000 0.282 34 G C -0.043 174.887 174.900 0.051 0.000 1.350 34 G CA -0.327 44.824 45.100 0.084 0.000 1.039 34 G HN 0.012 nan 8.290 nan 0.000 0.509 35 K N -1.678 118.748 120.400 0.043 0.000 2.556 35 K HA 0.457 4.778 4.320 0.000 0.000 0.274 35 K C -1.674 174.811 176.600 -0.191 0.000 0.966 35 K CA -0.667 55.544 56.287 -0.126 0.000 0.865 35 K CB 2.284 34.635 32.500 -0.247 0.000 1.444 35 K HN 0.247 nan 8.250 nan 0.000 0.433 36 I N 2.195 122.578 120.570 -0.311 0.000 2.537 36 I HA 0.233 4.404 4.170 0.000 0.000 0.276 36 I C -0.626 175.351 176.117 -0.233 0.000 1.063 36 I CA -0.463 60.742 61.300 -0.159 0.000 1.144 36 I CB 0.852 38.837 38.000 -0.024 0.000 1.252 36 I HN 0.533 nan 8.210 nan 0.000 0.480 37 H N 3.974 123.053 119.070 0.014 0.000 2.727 37 H HA 0.638 5.194 4.556 0.000 0.000 0.312 37 H C 0.264 175.595 175.328 0.005 0.000 1.204 37 H CA -0.377 55.667 56.048 -0.007 0.000 1.122 37 H CB -0.127 29.603 29.762 -0.053 0.000 1.453 37 H HN 0.440 nan 8.280 nan 0.000 0.514 38 R N 0.711 121.267 120.500 0.093 0.000 3.062 38 R HA 0.331 4.671 4.340 0.000 0.000 0.279 38 R C -2.442 173.904 176.300 0.077 0.000 1.003 38 R CA -0.703 55.449 56.100 0.086 0.000 0.872 38 R CB 0.833 31.190 30.300 0.094 0.000 1.280 38 R HN 0.166 nan 8.270 nan 0.000 0.516 39 L N 3.467 124.739 121.223 0.082 0.000 2.662 39 L HA 0.240 4.580 4.340 0.000 0.000 0.237 39 L C -1.416 175.516 176.870 0.104 0.000 1.158 39 L CA -0.138 54.755 54.840 0.087 0.000 1.000 39 L CB 1.238 43.346 42.059 0.082 0.000 1.182 39 L HN 0.791 nan 8.230 nan 0.000 0.598 40 E N 1.281 121.570 120.200 0.148 0.000 1.941 40 E HA 0.126 4.476 4.350 0.000 0.000 0.275 40 E C -0.140 176.659 176.600 0.331 0.000 1.113 40 E CA -0.223 56.322 56.400 0.242 0.000 0.878 40 E CB 1.018 30.976 29.700 0.430 0.000 1.070 40 E HN 0.341 nan 8.360 nan 0.000 0.399 41 D N 2.536 123.052 120.400 0.194 0.000 2.551 41 D HA 0.009 4.649 4.640 0.000 0.000 0.223 41 D C 0.256 176.662 176.300 0.176 0.000 1.144 41 D CA -0.356 53.740 54.000 0.161 0.000 1.025 41 D CB -0.041 40.827 40.800 0.114 0.000 1.085 41 D HN 0.311 nan 8.370 nan 0.000 0.506 42 W N 3.119 124.361 121.300 -0.098 0.000 2.436 42 W HA 0.035 4.696 4.660 0.000 0.000 0.261 42 W C 1.967 178.379 176.519 -0.179 0.000 1.222 42 W CA 0.797 58.069 57.345 -0.121 0.000 1.191 42 W CB -0.947 28.438 29.460 -0.124 0.000 1.132 42 W HN 0.550 nan 8.180 nan 0.000 0.596 43 G N 0.212 108.935 108.800 -0.130 0.000 2.614 43 G HA2 -0.405 3.555 3.960 0.000 0.000 0.303 43 G HA3 -0.405 3.555 3.960 0.000 0.000 0.303 43 G C 0.283 174.927 174.900 -0.427 0.000 1.270 43 G CA 0.479 45.192 45.100 -0.645 0.000 0.988 43 G HN 0.314 nan 8.290 nan 0.000 0.551 44 R N 0.617 121.077 120.500 -0.068 0.000 2.582 44 R HA 0.628 4.968 4.340 0.000 0.000 0.271 44 R C 0.499 176.885 176.300 0.143 0.000 1.078 44 R CA 0.376 56.575 56.100 0.166 0.000 1.127 44 R CB 0.388 30.808 30.300 0.200 0.000 1.038 44 R HN 0.887 nan 8.270 nan 0.000 0.500 45 R N 2.584 123.201 120.500 0.194 0.000 2.764 45 R HA 0.027 4.367 4.340 0.000 0.000 0.250 45 R C -1.723 174.673 176.300 0.160 0.000 1.122 45 R CA -0.768 55.412 56.100 0.133 0.000 1.022 45 R CB 0.946 31.262 30.300 0.027 0.000 1.266 45 R HN 0.682 nan 8.270 nan 0.000 0.454 46 Q N 3.697 123.555 119.800 0.097 0.000 2.349 46 Q HA 0.150 4.490 4.340 0.000 0.000 0.287 46 Q C -1.153 174.903 176.000 0.094 0.000 1.044 46 Q CA 0.536 56.397 55.803 0.096 0.000 0.918 46 Q CB 0.704 29.485 28.738 0.071 0.000 1.242 46 Q HN 0.549 nan 8.270 nan 0.000 0.405 47 L N 4.182 125.447 121.223 0.069 0.000 2.289 47 L HA 0.452 4.792 4.340 0.000 0.000 0.285 47 L C 0.993 177.835 176.870 -0.047 0.000 1.049 47 L CA -0.343 54.486 54.840 -0.018 0.000 0.804 47 L CB 1.261 43.236 42.059 -0.141 0.000 1.195 47 L HN 0.976 nan 8.230 nan 0.000 0.428 48 A N 4.274 127.070 122.820 -0.041 0.000 1.841 48 A HA -0.163 4.157 4.320 0.000 0.000 0.216 48 A C 0.558 178.164 177.584 0.037 0.000 1.199 48 A CA 1.518 53.575 52.037 0.032 0.000 0.621 48 A CB -0.527 18.537 19.000 0.108 0.000 0.835 48 A HN 0.707 nan 8.150 nan 0.000 0.445 49 Y N -0.937 119.344 120.300 -0.031 0.000 2.387 49 Y HA 0.697 5.247 4.550 0.000 0.000 0.336 49 Y C -2.812 173.009 175.900 -0.133 0.000 1.067 49 Y CA -3.877 54.179 58.100 -0.072 0.000 1.114 49 Y CB 0.472 38.902 38.460 -0.049 0.000 1.208 49 Y HN 0.057 nan 8.280 nan 0.000 0.458 50 P HA 0.159 nan 4.420 nan 0.000 0.276 50 P C -0.680 176.564 177.300 -0.093 0.000 1.243 50 P CA 0.126 63.053 63.100 -0.287 0.000 0.768 50 P CB 1.627 33.114 31.700 -0.354 0.000 0.856 51 I N 3.311 123.771 120.570 -0.184 0.000 2.395 51 I HA 0.155 4.325 4.170 0.000 0.000 0.282 51 I C -0.210 175.870 176.117 -0.062 0.000 1.107 51 I CA -0.374 60.885 61.300 -0.067 0.000 1.210 51 I CB -0.785 37.127 38.000 -0.147 0.000 1.456 51 I HN 0.336 nan 8.210 nan 0.000 0.504 52 N N 6.368 125.058 118.700 -0.017 0.000 2.699 52 N HA -0.181 4.560 4.740 0.000 0.000 0.257 52 N C -0.894 174.607 175.510 -0.016 0.000 1.077 52 N CA 0.831 53.877 53.050 -0.007 0.000 0.702 52 N CB -0.471 38.016 38.487 0.001 0.000 0.886 52 N HN 0.700 nan 8.380 nan 0.000 0.549 53 K N -1.202 119.189 120.400 -0.014 0.000 3.761 53 K HA -0.176 4.144 4.320 0.000 0.000 0.608 53 K C 0.108 176.704 176.600 -0.007 0.000 2.573 53 K CA 0.004 56.307 56.287 0.026 0.000 1.978 53 K CB -0.410 32.129 32.500 0.066 0.000 2.706 53 K HN 0.517 nan 8.250 nan 0.000 0.171 54 L N 1.672 122.967 121.223 0.120 0.000 1.935 54 L HA -0.163 4.178 4.340 0.000 0.000 0.474 54 L C 0.032 176.980 176.870 0.130 0.000 1.002 54 L CA 0.867 55.788 54.840 0.135 0.000 1.232 54 L CB -0.473 41.530 42.059 -0.093 0.000 1.316 54 L HN 0.928 nan 8.230 nan 0.000 0.686 55 H N 3.847 122.899 119.070 -0.029 0.000 2.550 55 H HA 0.560 5.116 4.556 0.000 0.000 0.304 55 H C 0.250 175.573 175.328 -0.010 0.000 1.086 55 H CA 0.135 56.167 56.048 -0.028 0.000 1.089 55 H CB 0.359 30.119 29.762 -0.002 0.000 1.528 55 H HN 0.362 nan 8.280 nan 0.000 0.539 56 K N -0.225 120.227 120.400 0.086 0.000 2.568 56 K HA 0.740 5.060 4.320 0.000 0.000 0.273 56 K C -1.354 175.283 176.600 0.062 0.000 0.951 56 K CA -0.570 55.778 56.287 0.101 0.000 0.854 56 K CB 2.277 34.854 32.500 0.128 0.000 1.424 56 K HN 0.169 nan 8.250 nan 0.000 0.427 57 A N 0.942 123.841 122.820 0.131 0.000 2.566 57 A HA 0.570 4.890 4.320 0.000 0.000 0.291 57 A C -1.649 176.071 177.584 0.226 0.000 1.278 57 A CA -0.477 51.596 52.037 0.060 0.000 0.711 57 A CB 1.348 20.223 19.000 -0.209 0.000 1.332 57 A HN 0.690 nan 8.150 nan 0.000 0.478 58 H N 0.410 119.487 119.070 0.012 0.000 2.791 58 H HA 0.380 4.936 4.556 0.000 0.000 0.272 58 H C -1.516 173.850 175.328 0.062 0.000 1.188 58 H CA -0.062 56.068 56.048 0.138 0.000 1.436 58 H CB 0.345 30.199 29.762 0.153 0.000 1.467 58 H HN 0.519 nan 8.280 nan 0.000 0.500 59 Y N 2.196 122.439 120.300 -0.095 0.000 2.359 59 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 59 Y C 0.433 176.155 175.900 -0.297 0.000 1.143 59 Y CA -0.334 57.610 58.100 -0.259 0.000 1.318 59 Y CB 0.986 39.217 38.460 -0.381 0.000 1.234 59 Y HN 0.209 nan 8.280 nan 0.000 0.522 60 V N 5.316 124.957 119.914 -0.456 0.000 2.559 60 V HA 0.136 4.256 4.120 0.000 0.000 0.289 60 V C -0.138 175.640 176.094 -0.525 0.000 1.036 60 V CA -0.958 61.073 62.300 -0.448 0.000 0.887 60 V CB 1.075 32.566 31.823 -0.553 0.000 1.022 60 V HN 0.627 nan 8.190 nan 0.000 0.442 61 L N 3.059 124.148 121.223 -0.223 0.000 2.371 61 L HA 0.290 4.630 4.340 0.000 0.000 0.234 61 L C 0.752 177.568 176.870 -0.090 0.000 1.230 61 L CA 1.038 55.790 54.840 -0.148 0.000 0.825 61 L CB 0.445 42.517 42.059 0.023 0.000 1.157 61 L HN 0.820 nan 8.230 nan 0.000 0.565 62 M N -0.482 119.112 119.600 -0.010 0.000 1.678 62 M HA 0.217 4.698 4.480 0.000 0.000 0.175 62 M C -1.068 175.288 176.300 0.094 0.000 1.873 62 M CA 0.001 55.332 55.300 0.051 0.000 0.787 62 M CB -0.156 32.473 32.600 0.049 0.000 1.646 62 M HN 0.559 nan 8.290 nan 0.000 0.637 63 N N 0.414 119.187 118.700 0.123 0.000 2.590 63 N HA -0.064 4.676 4.740 0.000 0.000 0.273 63 N C -1.144 174.492 175.510 0.210 0.000 1.210 63 N CA 0.636 53.789 53.050 0.171 0.000 0.676 63 N CB -1.403 37.163 38.487 0.133 0.000 0.881 63 N HN 0.250 nan 8.380 nan 0.000 0.550 64 V N -0.095 119.979 119.914 0.267 0.000 3.406 64 V HA 0.536 4.656 4.120 0.000 0.000 0.305 64 V C 1.435 177.751 176.094 0.370 0.000 1.136 64 V CA -0.181 62.274 62.300 0.258 0.000 1.011 64 V CB 1.919 33.854 31.823 0.186 0.000 1.221 64 V HN 0.634 nan 8.190 nan 0.000 0.454 65 E N -0.161 120.233 120.200 0.323 0.000 2.467 65 E HA 0.352 4.703 4.350 0.000 0.000 0.213 65 E C 0.920 177.694 176.600 0.290 0.000 0.823 65 E CA 0.508 57.119 56.400 0.352 0.000 1.233 65 E CB 0.597 30.512 29.700 0.359 0.000 1.233 65 E HN 0.909 nan 8.360 nan 0.000 0.585 66 A N 3.072 126.025 122.820 0.221 0.000 2.639 66 A HA 0.087 4.407 4.320 0.000 0.000 0.229 66 A C -2.063 175.645 177.584 0.207 0.000 1.062 66 A CA -0.253 51.881 52.037 0.162 0.000 0.761 66 A CB -0.479 18.580 19.000 0.099 0.000 0.988 66 A HN 0.274 nan 8.150 nan 0.000 0.510 67 P HA -0.065 nan 4.420 nan 0.000 0.270 67 P C 0.570 177.968 177.300 0.163 0.000 1.227 67 P CA 0.232 63.417 63.100 0.143 0.000 0.788 67 P CB 0.365 32.114 31.700 0.082 0.000 0.926 68 Q N 0.564 120.471 119.800 0.179 0.000 2.077 68 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 68 Q C 1.743 177.771 176.000 0.047 0.000 0.989 68 Q CA 1.682 57.587 55.803 0.169 0.000 0.853 68 Q CB -0.844 27.985 28.738 0.151 0.000 0.907 68 Q HN 0.335 nan 8.270 nan 0.000 0.418 69 E N 1.167 121.389 120.200 0.036 0.000 2.086 69 E HA -0.204 4.146 4.350 0.000 0.000 0.205 69 E C 2.006 178.592 176.600 -0.023 0.000 1.027 69 E CA 2.152 58.556 56.400 0.007 0.000 0.830 69 E CB -0.425 29.283 29.700 0.013 0.000 0.751 69 E HN 0.320 nan 8.360 nan 0.000 0.456 70 V N 1.008 120.910 119.914 -0.021 0.000 2.261 70 V HA -0.258 3.862 4.120 0.000 0.000 0.246 70 V C 2.561 178.589 176.094 -0.108 0.000 1.047 70 V CA 1.947 64.219 62.300 -0.046 0.000 1.015 70 V CB -0.983 30.828 31.823 -0.021 0.000 0.642 70 V HN 0.550 nan 8.190 nan 0.000 0.446 71 I N 1.400 121.877 120.570 -0.155 0.000 2.335 71 I HA -0.260 3.910 4.170 0.000 0.000 0.251 71 I C 2.088 178.055 176.117 -0.250 0.000 1.129 71 I CA 2.468 63.590 61.300 -0.295 0.000 1.402 71 I CB -0.933 36.682 38.000 -0.641 0.000 1.069 71 I HN 0.453 nan 8.210 nan 0.000 0.424 72 D N 1.064 121.367 120.400 -0.161 0.000 2.123 72 D HA -0.323 4.317 4.640 0.000 0.000 0.196 72 D C 2.058 178.274 176.300 -0.140 0.000 0.992 72 D CA 1.735 55.665 54.000 -0.116 0.000 0.833 72 D CB -0.299 40.465 40.800 -0.059 0.000 0.954 72 D HN 0.574 nan 8.370 nan 0.000 0.455 73 E N -0.372 119.745 120.200 -0.138 0.000 2.118 73 E HA -0.164 4.186 4.350 0.000 0.000 0.195 73 E C 1.969 178.416 176.600 -0.254 0.000 0.992 73 E CA 0.775 57.088 56.400 -0.145 0.000 0.804 73 E CB -0.656 28.980 29.700 -0.106 0.000 0.741 73 E HN 0.373 nan 8.360 nan 0.000 0.458 74 L N 1.098 122.101 121.223 -0.366 0.000 2.042 74 L HA -0.183 4.157 4.340 0.000 0.000 0.210 74 L C 2.053 178.429 176.870 -0.824 0.000 1.076 74 L CA 2.062 56.450 54.840 -0.752 0.000 0.749 74 L CB -0.504 41.097 42.059 -0.764 0.000 0.893 74 L HN 0.253 nan 8.230 nan 0.000 0.432 75 E N -1.590 118.411 120.200 -0.331 0.000 2.110 75 E HA -0.231 4.119 4.350 0.000 0.000 0.193 75 E C 2.010 178.528 176.600 -0.136 0.000 0.988 75 E CA 1.676 58.027 56.400 -0.082 0.000 0.804 75 E CB -0.451 29.219 29.700 -0.049 0.000 0.745 75 E HN 0.679 nan 8.360 nan 0.000 0.458 76 T N -0.177 114.250 114.554 -0.211 0.000 2.770 76 T HA -0.138 4.212 4.350 0.000 0.000 0.263 76 T C 2.316 176.843 174.700 -0.289 0.000 1.039 76 T CA 1.739 63.679 62.100 -0.266 0.000 1.142 76 T CB -0.801 67.968 68.868 -0.165 0.000 0.868 76 T HN 0.249 nan 8.240 nan 0.000 0.435 77 T N -0.590 113.838 114.554 -0.209 0.000 2.867 77 T HA 0.061 4.411 4.350 0.000 0.000 0.268 77 T C 1.761 176.439 174.700 -0.036 0.000 1.057 77 T CA 0.686 62.724 62.100 -0.103 0.000 1.136 77 T CB -1.054 67.722 68.868 -0.154 0.000 0.874 77 T HN 0.484 nan 8.240 nan 0.000 0.466 78 F N 1.796 121.678 119.950 -0.114 0.000 2.134 78 F HA -0.007 4.520 4.527 0.000 0.000 0.299 78 F C 3.018 178.743 175.800 -0.126 0.000 1.097 78 F CA 0.496 58.420 58.000 -0.127 0.000 1.264 78 F CB -0.121 38.791 39.000 -0.146 0.000 1.001 78 F HN 0.044 nan 8.300 nan 0.000 0.479 79 R N 0.285 120.775 120.500 -0.016 0.000 2.126 79 R HA -0.172 4.169 4.340 0.000 0.000 0.224 79 R C 2.025 178.297 176.300 -0.046 0.000 1.128 79 R CA 1.856 57.873 56.100 -0.138 0.000 0.895 79 R CB -1.246 28.812 30.300 -0.403 0.000 0.817 79 R HN 0.114 nan 8.270 nan 0.000 0.435 80 F N 1.499 121.470 119.950 0.035 0.000 2.063 80 F HA -0.236 4.291 4.527 0.000 0.000 0.298 80 F C 1.446 177.262 175.800 0.026 0.000 1.105 80 F CA 0.572 58.585 58.000 0.022 0.000 1.215 80 F CB -1.318 37.688 39.000 0.009 0.000 0.972 80 F HN 0.131 nan 8.300 nan 0.000 0.483 81 N N 2.085 120.917 118.700 0.221 0.000 2.423 81 N HA -0.088 4.652 4.740 0.000 0.000 0.275 81 N C 0.459 176.028 175.510 0.099 0.000 1.283 81 N CA 0.321 53.454 53.050 0.138 0.000 0.932 81 N CB 0.154 38.718 38.487 0.128 0.000 1.185 81 N HN 0.280 nan 8.380 nan 0.000 0.483 82 D N 2.435 122.885 120.400 0.084 0.000 2.363 82 D HA -0.037 4.603 4.640 0.000 0.000 0.226 82 D C 1.269 177.604 176.300 0.059 0.000 1.020 82 D CA 0.194 54.234 54.000 0.068 0.000 0.892 82 D CB -0.225 40.615 40.800 0.068 0.000 0.900 82 D HN 0.396 nan 8.370 nan 0.000 0.531 83 A N 0.069 122.916 122.820 0.046 0.000 2.070 83 A HA 0.081 4.401 4.320 0.000 0.000 0.220 83 A C 1.138 178.741 177.584 0.031 0.000 1.159 83 A CA 0.675 52.734 52.037 0.037 0.000 0.656 83 A CB -0.047 18.961 19.000 0.012 0.000 0.800 83 A HN 0.240 nan 8.150 nan 0.000 0.453 84 V N 0.590 120.499 119.914 -0.008 0.000 2.604 84 V HA 0.522 4.643 4.120 0.000 0.000 0.305 84 V C 0.206 176.262 176.094 -0.064 0.000 1.043 84 V CA -0.981 61.280 62.300 -0.064 0.000 0.888 84 V CB 1.557 33.250 31.823 -0.217 0.000 0.995 84 V HN 0.413 nan 8.190 nan 0.000 0.429 85 I N 4.435 124.954 120.570 -0.084 0.000 6.837 85 I HA 0.478 4.648 4.170 0.000 0.000 0.213 85 I C 1.039 177.091 176.117 -0.107 0.000 0.831 85 I CA -0.801 60.447 61.300 -0.086 0.000 1.820 85 I CB -0.338 37.595 38.000 -0.112 0.000 1.326 85 I HN 0.391 nan 8.210 nan 0.000 0.474 86 R N 1.266 121.697 120.500 -0.114 0.000 2.758 86 R HA 0.187 4.527 4.340 0.000 0.000 0.263 86 R C -0.169 176.041 176.300 -0.149 0.000 1.010 86 R CA 0.433 56.470 56.100 -0.105 0.000 1.114 86 R CB 0.386 30.633 30.300 -0.087 0.000 0.985 86 R HN 0.666 nan 8.270 nan 0.000 0.439 87 S N 0.591 116.215 115.700 -0.127 0.000 2.819 87 S HA 0.734 5.204 4.470 0.000 0.000 0.299 87 S C -1.407 173.137 174.600 -0.095 0.000 1.192 87 S CA -0.746 57.359 58.200 -0.159 0.000 0.847 87 S CB 1.480 64.546 63.200 -0.224 0.000 1.224 87 S HN 0.513 nan 8.310 nan 0.000 0.537 88 M N 1.876 121.430 119.600 -0.076 0.000 2.389 88 M HA 0.299 4.779 4.480 0.000 0.000 0.287 88 M C -2.192 174.110 176.300 0.003 0.000 1.063 88 M CA -0.406 54.877 55.300 -0.029 0.000 0.913 88 M CB 1.759 34.334 32.600 -0.041 0.000 1.883 88 M HN 0.487 nan 8.290 nan 0.000 0.508 89 V N 5.631 125.571 119.914 0.043 0.000 2.439 89 V HA 0.553 4.673 4.120 0.000 0.000 0.277 89 V C -0.962 175.219 176.094 0.145 0.000 1.008 89 V CA -0.226 62.127 62.300 0.088 0.000 0.846 89 V CB 1.618 33.478 31.823 0.062 0.000 1.031 89 V HN 0.962 nan 8.190 nan 0.000 0.441 90 M N 5.433 125.126 119.600 0.155 0.000 2.267 90 M HA 0.572 5.052 4.480 0.000 0.000 0.303 90 M C 0.779 177.206 176.300 0.211 0.000 1.164 90 M CA -0.552 54.832 55.300 0.141 0.000 1.060 90 M CB 1.595 34.242 32.600 0.079 0.000 1.455 90 M HN 0.822 nan 8.290 nan 0.000 0.483 91 R N -0.652 119.884 120.500 0.059 0.000 2.650 91 R HA 0.273 4.613 4.340 0.000 0.000 0.232 91 R C 1.157 177.351 176.300 -0.178 0.000 1.247 91 R CA -0.029 55.965 56.100 -0.177 0.000 1.061 91 R CB -0.694 29.496 30.300 -0.183 0.000 1.279 91 R HN 0.740 nan 8.270 nan 0.000 0.549 92 T N -0.169 114.225 114.554 -0.266 0.000 2.364 92 T HA -0.292 4.058 4.350 0.000 0.000 0.234 92 T C 0.807 175.543 174.700 0.060 0.000 1.421 92 T CA 2.744 64.790 62.100 -0.090 0.000 1.176 92 T CB -0.426 68.304 68.868 -0.230 0.000 0.859 92 T HN 0.672 nan 8.240 nan 0.000 0.407 93 K N 0.624 121.040 120.400 0.027 0.000 3.230 93 K HA -0.183 4.137 4.320 0.000 0.000 0.285 93 K C 0.013 176.721 176.600 0.181 0.000 1.196 93 K CA 1.302 57.631 56.287 0.069 0.000 0.838 93 K CB -2.606 29.931 32.500 0.062 0.000 1.262 93 K HN 1.025 nan 8.250 nan 0.000 0.492 94 H N -1.555 117.576 119.070 0.102 0.000 3.025 94 H HA -0.143 4.413 4.556 0.000 0.000 0.306 94 H C 0.425 175.816 175.328 0.105 0.000 0.903 94 H CA 0.220 56.361 56.048 0.154 0.000 0.966 94 H CB -0.421 29.373 29.762 0.053 0.000 1.577 94 H HN 0.556 nan 8.280 nan 0.000 0.333 95 A N 3.130 126.062 122.820 0.188 0.000 2.583 95 A HA 0.105 4.425 4.320 0.000 0.000 0.254 95 A C 0.633 178.113 177.584 -0.173 0.000 0.960 95 A CA 0.903 52.759 52.037 -0.302 0.000 0.904 95 A CB -0.034 18.408 19.000 -0.931 0.000 0.827 95 A HN 0.977 nan 8.150 nan 0.000 0.450 96 V N 1.356 121.210 119.914 -0.101 0.000 2.483 96 V HA 0.733 4.853 4.120 0.000 0.000 0.297 96 V C 0.031 176.115 176.094 -0.016 0.000 1.027 96 V CA -0.453 61.818 62.300 -0.048 0.000 0.855 96 V CB 1.379 33.203 31.823 0.001 0.000 0.995 96 V HN 0.827 nan 8.190 nan 0.000 0.424 97 T N 3.896 118.440 114.554 -0.018 0.000 2.837 97 T HA 0.528 4.878 4.350 0.000 0.000 0.285 97 T C 0.019 174.733 174.700 0.024 0.000 0.984 97 T CA 0.218 62.332 62.100 0.024 0.000 1.049 97 T CB 0.925 69.805 68.868 0.020 0.000 0.947 97 T HN 1.095 nan 8.240 nan 0.000 0.472 98 E N 0.948 121.171 120.200 0.038 0.000 8.480 98 E HA -0.108 4.242 4.350 0.000 0.000 0.161 98 E C 0.344 176.959 176.600 0.025 0.000 1.461 98 E CA 0.723 57.141 56.400 0.030 0.000 2.546 98 E CB -0.295 29.415 29.700 0.017 0.000 1.386 98 E HN 1.304 nan 8.360 nan 0.000 0.425 99 A N -0.717 122.110 122.820 0.013 0.000 6.356 99 A HA 0.014 4.334 4.320 0.000 0.000 0.233 99 A C 0.447 178.046 177.584 0.025 0.000 2.292 99 A CA 1.434 53.474 52.037 0.005 0.000 0.696 99 A CB -1.801 17.203 19.000 0.005 0.000 0.916 99 A HN 2.076 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.715 115.700 0.025 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.243 58.200 0.072 0.000 1.107 100 S CB 0.000 63.284 63.200 0.140 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517