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 3ofp_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 0.000 176.198 176.300 -0.169 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 R N 0.934 121.371 120.500 -0.106 0.000 2.316 2 R HA 0.326 4.666 4.340 0.000 0.000 0.314 2 R C -1.356 174.804 176.300 -0.234 0.000 1.069 2 R CA 0.357 56.298 56.100 -0.266 0.000 0.959 2 R CB -0.011 30.197 30.300 -0.154 0.000 0.987 2 R HN 0.418 nan 8.270 nan 0.000 0.446 3 H N 3.141 122.012 119.070 -0.331 0.000 2.562 3 H HA 0.279 4.835 4.556 0.000 0.000 0.352 3 H C -0.702 174.359 175.328 -0.446 0.000 1.125 3 H CA -0.355 55.547 56.048 -0.242 0.000 1.379 3 H CB 0.885 30.532 29.762 -0.192 0.000 1.464 3 H HN 0.518 nan 8.280 nan 0.000 0.563 4 Y N -0.234 120.158 120.300 0.152 0.000 2.609 4 Y HA 0.193 4.743 4.550 0.000 0.000 0.342 4 Y C -0.303 175.665 175.900 0.114 0.000 1.058 4 Y CA -1.055 57.111 58.100 0.109 0.000 1.055 4 Y CB 2.046 40.556 38.460 0.082 0.000 1.292 4 Y HN 0.628 nan 8.280 nan 0.000 0.476 5 E N 2.166 122.537 120.200 0.284 0.000 2.235 5 E HA 0.509 4.859 4.350 0.000 0.000 0.252 5 E C -1.834 174.905 176.600 0.232 0.000 0.886 5 E CA -0.592 55.943 56.400 0.225 0.000 0.767 5 E CB 0.669 30.475 29.700 0.176 0.000 1.205 5 E HN 0.508 nan 8.360 nan 0.000 0.421 6 I N 3.774 124.492 120.570 0.246 0.000 2.440 6 I HA 0.338 4.508 4.170 0.000 0.000 0.294 6 I C -0.292 175.995 176.117 0.283 0.000 0.995 6 I CA -0.784 60.677 61.300 0.268 0.000 1.306 6 I CB 1.578 39.758 38.000 0.301 0.000 1.407 6 I HN 0.376 nan 8.210 nan 0.000 0.501 7 V N 7.337 127.393 119.914 0.237 0.000 2.760 7 V HA 0.751 4.871 4.120 0.000 0.000 0.309 7 V C -1.426 174.719 176.094 0.085 0.000 1.077 7 V CA -0.523 61.866 62.300 0.148 0.000 0.910 7 V CB 1.559 33.403 31.823 0.034 0.000 1.008 7 V HN 0.613 nan 8.190 nan 0.000 0.424 8 F N 3.982 123.794 119.950 -0.231 0.000 2.588 8 F HA 0.844 5.371 4.527 0.000 0.000 0.314 8 F C -0.826 174.755 175.800 -0.365 0.000 1.069 8 F CA -1.258 56.495 58.000 -0.412 0.000 0.931 8 F CB 2.183 40.766 39.000 -0.695 0.000 1.260 8 F HN 0.381 nan 8.300 nan 0.000 0.465 9 M N 3.729 123.155 119.600 -0.291 0.000 2.181 9 M HA 0.586 5.066 4.480 0.000 0.000 0.323 9 M C -1.304 174.941 176.300 -0.091 0.000 1.004 9 M CA -0.916 54.188 55.300 -0.326 0.000 0.941 9 M CB 2.124 34.485 32.600 -0.398 0.000 1.579 9 M HN 0.506 nan 8.290 nan 0.000 0.427 10 V N 0.795 120.702 119.914 -0.011 0.000 2.630 10 V HA 0.335 4.455 4.120 0.000 0.000 0.305 10 V C -0.041 176.143 176.094 0.150 0.000 1.046 10 V CA -0.866 61.493 62.300 0.099 0.000 0.934 10 V CB 1.639 33.532 31.823 0.117 0.000 1.003 10 V HN 0.797 nan 8.190 nan 0.000 0.451 11 H N 6.105 125.204 119.070 0.048 0.000 2.800 11 H HA 0.185 4.741 4.556 0.000 0.000 0.291 11 H C -1.591 173.774 175.328 0.062 0.000 1.076 11 H CA -1.802 54.271 56.048 0.041 0.000 1.452 11 H CB 1.876 31.651 29.762 0.023 0.000 1.461 11 H HN 0.427 nan 8.280 nan 0.000 0.488 12 P HA -0.262 nan 4.420 nan 0.000 0.220 12 P C 0.918 178.067 177.300 -0.253 0.000 1.155 12 P CA 1.334 64.364 63.100 -0.117 0.000 0.880 12 P CB 0.350 32.022 31.700 -0.046 0.000 0.790 13 D N -0.696 119.345 120.400 -0.597 0.000 2.254 13 D HA -0.166 4.474 4.640 0.000 0.000 0.201 13 D C 1.378 177.556 176.300 -0.204 0.000 0.998 13 D CA 1.190 54.948 54.000 -0.405 0.000 0.885 13 D CB -0.289 40.203 40.800 -0.513 0.000 0.915 13 D HN 0.330 nan 8.370 nan 0.000 0.460 14 Q N -1.024 118.668 119.800 -0.180 0.000 2.129 14 Q HA 0.166 4.506 4.340 0.000 0.000 0.274 14 Q C 0.851 176.853 176.000 0.003 0.000 0.854 14 Q CA -0.021 55.754 55.803 -0.047 0.000 1.123 14 Q CB 0.979 29.716 28.738 -0.001 0.000 1.226 14 Q HN 0.065 nan 8.270 nan 0.000 0.454 15 S N 1.234 116.948 115.700 0.023 0.000 2.562 15 S HA -0.077 4.393 4.470 0.000 0.000 0.221 15 S C 1.521 176.182 174.600 0.102 0.000 0.975 15 S CA 0.622 58.895 58.200 0.122 0.000 0.918 15 S CB 0.328 63.669 63.200 0.235 0.000 0.772 15 S HN 0.387 nan 8.310 nan 0.000 0.531 16 E N 0.865 121.095 120.200 0.050 0.000 2.358 16 E HA -0.129 4.221 4.350 0.000 0.000 0.195 16 E C 1.546 178.150 176.600 0.007 0.000 1.010 16 E CA 0.527 56.948 56.400 0.035 0.000 0.856 16 E CB -0.481 29.232 29.700 0.022 0.000 0.795 16 E HN 0.688 nan 8.360 nan 0.000 0.504 17 Q N 1.022 120.822 119.800 -0.000 0.000 2.123 17 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 17 Q C 2.411 178.388 176.000 -0.039 0.000 0.966 17 Q CA 1.274 57.070 55.803 -0.011 0.000 0.845 17 Q CB -0.265 28.478 28.738 0.009 0.000 0.907 17 Q HN 0.105 nan 8.270 nan 0.000 0.439 18 V N 2.322 122.192 119.914 -0.072 0.000 2.248 18 V HA -0.325 3.795 4.120 0.000 0.000 0.254 18 V C -0.631 175.416 176.094 -0.078 0.000 1.050 18 V CA 2.784 65.010 62.300 -0.124 0.000 1.063 18 V CB -1.979 29.590 31.823 -0.423 0.000 0.688 18 V HN 0.366 nan 8.190 nan 0.000 0.474 19 P HA -0.158 nan 4.420 nan 0.000 0.218 19 P C 1.612 178.870 177.300 -0.069 0.000 1.146 19 P CA 2.237 65.311 63.100 -0.042 0.000 0.813 19 P CB -0.390 31.300 31.700 -0.017 0.000 0.778 20 G N -0.356 108.398 108.800 -0.077 0.000 2.402 20 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 20 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 20 G C 1.608 176.394 174.900 -0.191 0.000 1.162 20 G CA 0.848 45.890 45.100 -0.097 0.000 0.777 20 G HN 0.184 nan 8.290 nan 0.000 0.539 21 M N 0.317 119.767 119.600 -0.250 0.000 2.059 21 M HA 0.015 4.495 4.480 0.000 0.000 0.259 21 M C 2.489 178.301 176.300 -0.813 0.000 1.072 21 M CA 1.099 56.036 55.300 -0.604 0.000 1.117 21 M CB -0.367 31.992 32.600 -0.401 0.000 1.320 21 M HN 0.099 nan 8.290 nan 0.000 0.408 22 I N 0.959 121.330 120.570 -0.332 0.000 2.064 22 I HA -0.357 3.813 4.170 0.000 0.000 0.234 22 I C 2.306 178.345 176.117 -0.131 0.000 1.019 22 I CA 2.449 63.676 61.300 -0.121 0.000 1.301 22 I CB -2.023 35.987 38.000 0.016 0.000 1.017 22 I HN 0.516 nan 8.210 nan 0.000 0.392 23 E N 1.036 121.175 120.200 -0.102 0.000 2.393 23 E HA -0.252 4.098 4.350 0.000 0.000 0.201 23 E C 2.210 178.765 176.600 -0.075 0.000 1.025 23 E CA 1.261 57.624 56.400 -0.062 0.000 0.856 23 E CB -0.355 29.316 29.700 -0.049 0.000 0.771 23 E HN 0.506 nan 8.360 nan 0.000 0.526 24 R N -0.752 119.647 120.500 -0.168 0.000 2.254 24 R HA 0.080 4.420 4.340 0.000 0.000 0.193 24 R C 1.299 177.629 176.300 0.050 0.000 0.929 24 R CA 0.254 56.284 56.100 -0.116 0.000 1.038 24 R CB 0.188 30.368 30.300 -0.200 0.000 1.009 24 R HN 0.336 nan 8.270 nan 0.000 0.512 25 Y N -0.666 119.620 120.300 -0.022 0.000 2.301 25 Y HA -0.092 4.458 4.550 0.000 0.000 0.295 25 Y C 2.728 178.616 175.900 -0.020 0.000 1.126 25 Y CA 0.850 58.924 58.100 -0.042 0.000 1.154 25 Y CB -0.021 38.410 38.460 -0.048 0.000 1.075 25 Y HN 0.168 nan 8.280 nan 0.000 0.534 26 T N -0.959 113.687 114.554 0.153 0.000 2.720 26 T HA -0.233 4.117 4.350 0.000 0.000 0.268 26 T C 1.965 176.699 174.700 0.057 0.000 1.037 26 T CA 1.134 63.288 62.100 0.090 0.000 1.144 26 T CB -0.607 68.299 68.868 0.063 0.000 0.864 26 T HN 0.297 nan 8.240 nan 0.000 0.444 27 A N 1.299 124.146 122.820 0.046 0.000 2.070 27 A HA 0.399 4.719 4.320 0.000 0.000 0.220 27 A C 2.615 180.217 177.584 0.030 0.000 1.159 27 A CA 1.683 53.736 52.037 0.027 0.000 0.656 27 A CB -1.033 17.975 19.000 0.014 0.000 0.800 27 A HN 0.857 nan 8.150 nan 0.000 0.453 28 A N -1.406 121.443 122.820 0.049 0.000 2.115 28 A HA 0.353 4.673 4.320 0.000 0.000 0.211 28 A C 1.708 179.297 177.584 0.007 0.000 1.169 28 A CA 0.764 52.815 52.037 0.024 0.000 0.787 28 A CB -0.152 18.865 19.000 0.028 0.000 0.858 28 A HN 0.338 nan 8.150 nan 0.000 0.474 29 I N -0.633 119.952 120.570 0.026 0.000 2.628 29 I HA -0.030 4.140 4.170 0.000 0.000 0.255 29 I C 2.063 178.197 176.117 0.030 0.000 1.119 29 I CA 1.649 62.963 61.300 0.024 0.000 1.448 29 I CB -0.469 37.559 38.000 0.046 0.000 1.133 29 I HN 0.137 nan 8.210 nan 0.000 0.438 30 T N -0.212 114.359 114.554 0.029 0.000 3.067 30 T HA 0.073 4.423 4.350 0.000 0.000 0.257 30 T C 1.745 176.453 174.700 0.014 0.000 1.105 30 T CA 0.866 62.978 62.100 0.020 0.000 1.104 30 T CB -0.311 68.565 68.868 0.014 0.000 0.925 30 T HN 0.434 nan 8.240 nan 0.000 0.498 31 G N 0.595 109.403 108.800 0.012 0.000 2.848 31 G HA2 0.332 4.292 3.960 0.000 0.000 0.208 31 G HA3 0.332 4.292 3.960 0.000 0.000 0.208 31 G C 0.787 175.688 174.900 0.001 0.000 1.152 31 G CA 0.454 45.558 45.100 0.006 0.000 0.789 31 G HN 0.532 nan 8.290 nan 0.000 0.531 32 A N -0.096 122.726 122.820 0.004 0.000 2.543 32 A HA 0.552 4.872 4.320 0.000 0.000 0.279 32 A C 0.180 177.771 177.584 0.011 0.000 0.917 32 A CA -0.116 51.922 52.037 0.001 0.000 1.036 32 A CB 0.386 19.381 19.000 -0.008 0.000 1.227 32 A HN 0.084 nan 8.150 nan 0.000 0.503 33 E N -0.872 119.337 120.200 0.016 0.000 2.484 33 E HA -0.092 4.258 4.350 0.000 0.000 0.181 33 E C 0.008 176.632 176.600 0.040 0.000 1.458 33 E CA 1.296 57.711 56.400 0.024 0.000 0.667 33 E CB -1.661 28.052 29.700 0.021 0.000 1.125 33 E HN 1.290 nan 8.360 nan 0.000 0.384 34 G N 1.332 110.160 108.800 0.047 0.000 2.733 34 G HA2 0.522 4.482 3.960 0.000 0.000 0.289 34 G HA3 0.522 4.482 3.960 0.000 0.000 0.289 34 G C -0.765 174.180 174.900 0.076 0.000 1.473 34 G CA -1.091 44.055 45.100 0.076 0.000 1.123 34 G HN 0.018 nan 8.290 nan 0.000 0.544 35 K N 3.033 123.499 120.400 0.111 0.000 2.284 35 K HA 0.262 4.582 4.320 0.000 0.000 0.287 35 K C 0.048 176.701 176.600 0.089 0.000 1.081 35 K CA -0.309 56.010 56.287 0.054 0.000 0.910 35 K CB 1.723 34.276 32.500 0.087 0.000 1.088 35 K HN 0.397 nan 8.250 nan 0.000 0.478 36 I N 4.240 124.811 120.570 0.002 0.000 2.406 36 I HA -0.013 4.157 4.170 0.000 0.000 0.293 36 I C 0.592 176.680 176.117 -0.048 0.000 1.101 36 I CA -0.148 61.176 61.300 0.042 0.000 1.334 36 I CB 0.006 38.032 38.000 0.043 0.000 1.421 36 I HN 0.614 nan 8.210 nan 0.000 0.513 37 H N 5.252 124.322 119.070 0.001 0.000 2.526 37 H HA 0.164 4.720 4.556 0.000 0.000 0.274 37 H C 0.038 175.366 175.328 0.000 0.000 0.999 37 H CA -0.095 55.942 56.048 -0.019 0.000 1.157 37 H CB 0.153 29.870 29.762 -0.074 0.000 1.407 37 H HN 0.623 nan 8.280 nan 0.000 0.568 38 R N -0.785 119.776 120.500 0.101 0.000 3.139 38 R HA 0.376 4.716 4.340 0.000 0.000 0.287 38 R C -2.636 173.714 176.300 0.085 0.000 0.978 38 R CA -1.092 55.054 56.100 0.075 0.000 0.837 38 R CB 0.589 30.935 30.300 0.077 0.000 1.330 38 R HN 0.028 nan 8.270 nan 0.000 0.527 39 L N 0.015 121.280 121.223 0.070 0.000 2.902 39 L HA 0.549 4.889 4.340 0.000 0.000 0.261 39 L C -1.649 175.254 176.870 0.055 0.000 0.928 39 L CA -0.223 54.669 54.840 0.087 0.000 1.024 39 L CB 2.083 44.200 42.059 0.097 0.000 1.629 39 L HN 0.857 nan 8.230 nan 0.000 0.478 40 E N 2.568 122.803 120.200 0.059 0.000 2.355 40 E HA 0.534 4.884 4.350 0.000 0.000 0.261 40 E C -1.361 175.274 176.600 0.058 0.000 0.943 40 E CA -0.626 55.776 56.400 0.005 0.000 0.806 40 E CB 2.270 31.907 29.700 -0.106 0.000 1.286 40 E HN 0.568 nan 8.360 nan 0.000 0.424 41 D N 0.255 120.681 120.400 0.043 0.000 2.400 41 D HA 0.128 4.768 4.640 0.000 0.000 0.272 41 D C 0.110 176.510 176.300 0.165 0.000 1.220 41 D CA -0.530 53.556 54.000 0.143 0.000 0.897 41 D CB -0.251 40.647 40.800 0.162 0.000 1.134 41 D HN 0.405 nan 8.370 nan 0.000 0.507 42 W N 3.420 124.768 121.300 0.080 0.000 2.255 42 W HA -0.160 4.500 4.660 0.000 0.000 0.318 42 W C 1.585 178.084 176.519 -0.032 0.000 1.277 42 W CA 2.331 59.694 57.345 0.029 0.000 1.286 42 W CB -0.194 29.304 29.460 0.063 0.000 1.132 42 W HN 0.666 nan 8.180 nan 0.000 0.504 43 G N -0.531 108.403 108.800 0.223 0.000 3.019 43 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 43 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 43 G C -0.066 174.666 174.900 -0.279 0.000 1.056 43 G CA -0.623 44.389 45.100 -0.146 0.000 0.774 43 G HN 0.234 nan 8.290 nan 0.000 0.583 44 R N 0.985 121.079 120.500 -0.676 0.000 4.508 44 R HA -0.148 4.192 4.340 0.000 0.000 0.117 44 R C 0.782 176.992 176.300 -0.151 0.000 0.253 44 R CA 1.432 57.343 56.100 -0.316 0.000 0.827 44 R CB -0.276 29.858 30.300 -0.277 0.000 1.086 44 R HN 0.701 nan 8.270 nan 0.000 0.271 45 R N 1.892 122.327 120.500 -0.109 0.000 2.873 45 R HA 0.176 4.516 4.340 0.000 0.000 0.264 45 R C -0.803 175.398 176.300 -0.165 0.000 1.026 45 R CA -0.776 55.187 56.100 -0.228 0.000 1.002 45 R CB 1.180 31.092 30.300 -0.645 0.000 1.174 45 R HN 0.375 nan 8.270 nan 0.000 0.488 46 Q N 2.391 122.079 119.800 -0.186 0.000 2.296 46 Q HA 0.282 4.622 4.340 0.000 0.000 0.257 46 Q C -0.969 174.964 176.000 -0.111 0.000 0.942 46 Q CA -0.149 55.593 55.803 -0.101 0.000 0.939 46 Q CB 0.947 29.641 28.738 -0.074 0.000 1.198 46 Q HN 0.511 nan 8.270 nan 0.000 0.429 47 L N 2.307 123.499 121.223 -0.052 0.000 2.475 47 L HA 0.375 4.715 4.340 0.000 0.000 0.250 47 L C 0.730 177.568 176.870 -0.054 0.000 1.224 47 L CA 0.217 55.010 54.840 -0.078 0.000 0.821 47 L CB 0.507 42.489 42.059 -0.128 0.000 1.141 47 L HN 0.915 nan 8.230 nan 0.000 0.494 48 A N 0.350 123.127 122.820 -0.072 0.000 2.288 48 A HA 0.214 4.534 4.320 0.000 0.000 0.216 48 A C -0.282 177.417 177.584 0.192 0.000 1.199 48 A CA 0.240 52.319 52.037 0.070 0.000 0.891 48 A CB 0.234 19.322 19.000 0.145 0.000 0.923 48 A HN 0.680 nan 8.150 nan 0.000 0.500 49 Y N -4.365 115.947 120.300 0.020 0.000 2.604 49 Y HA 0.646 5.196 4.550 0.000 0.000 0.331 49 Y C -3.398 172.486 175.900 -0.026 0.000 1.158 49 Y CA -3.268 54.840 58.100 0.013 0.000 1.056 49 Y CB -0.274 38.186 38.460 0.001 0.000 1.330 49 Y HN -0.143 nan 8.280 nan 0.000 0.457 50 P HA 0.167 nan 4.420 nan 0.000 0.268 50 P C -0.749 176.471 177.300 -0.133 0.000 1.189 50 P CA 0.618 63.637 63.100 -0.136 0.000 0.771 50 P CB 0.400 32.084 31.700 -0.027 0.000 0.822 51 I N 1.994 122.440 120.570 -0.208 0.000 2.642 51 I HA 0.129 4.299 4.170 0.000 0.000 0.273 51 I C -0.580 175.447 176.117 -0.150 0.000 1.208 51 I CA -0.606 60.605 61.300 -0.149 0.000 1.037 51 I CB 0.814 38.694 38.000 -0.200 0.000 1.253 51 I HN 0.344 nan 8.210 nan 0.000 0.504 52 N N 4.545 123.178 118.700 -0.110 0.000 2.746 52 N HA -0.199 4.541 4.740 0.000 0.000 0.250 52 N C 0.870 176.290 175.510 -0.151 0.000 1.055 52 N CA 0.829 53.807 53.050 -0.118 0.000 0.699 52 N CB -0.672 37.731 38.487 -0.140 0.000 0.919 52 N HN 0.757 nan 8.380 nan 0.000 0.548 53 K N -2.228 118.078 120.400 -0.158 0.000 3.445 53 K HA -0.249 4.071 4.320 0.000 0.000 0.316 53 K C 0.145 176.493 176.600 -0.419 0.000 1.278 53 K CA 0.814 56.979 56.287 -0.203 0.000 0.976 53 K CB -0.693 31.770 32.500 -0.063 0.000 1.238 53 K HN 0.488 nan 8.250 nan 0.000 0.430 54 L N 1.496 122.514 121.223 -0.342 0.000 2.483 54 L HA -0.022 4.318 4.340 0.000 0.000 0.275 54 L C 1.560 178.129 176.870 -0.502 0.000 1.220 54 L CA 1.260 55.930 54.840 -0.283 0.000 0.833 54 L CB 0.297 42.257 42.059 -0.164 0.000 1.102 54 L HN 0.225 nan 8.230 nan 0.000 0.490 55 H N 2.131 121.198 119.070 -0.005 0.000 3.535 55 H HA 0.241 4.797 4.556 0.000 0.000 0.260 55 H C -0.126 175.191 175.328 -0.020 0.000 1.173 55 H CA -0.111 55.924 56.048 -0.021 0.000 1.168 55 H CB 1.309 31.066 29.762 -0.009 0.000 1.568 55 H HN 0.457 nan 8.280 nan 0.000 0.602 56 K N 0.487 120.943 120.400 0.094 0.000 2.283 56 K HA 0.797 5.117 4.320 0.000 0.000 0.257 56 K C -1.231 175.426 176.600 0.096 0.000 1.066 56 K CA -0.684 55.642 56.287 0.066 0.000 0.891 56 K CB 2.881 35.409 32.500 0.048 0.000 1.438 56 K HN 0.113 nan 8.250 nan 0.000 0.464 57 A N 0.317 123.219 122.820 0.135 0.000 2.585 57 A HA 0.315 4.635 4.320 0.000 0.000 0.299 57 A C -1.981 175.779 177.584 0.294 0.000 1.047 57 A CA -0.715 51.437 52.037 0.192 0.000 0.723 57 A CB 0.666 19.757 19.000 0.152 0.000 1.275 57 A HN 0.652 nan 8.150 nan 0.000 0.408 58 H N 2.029 121.173 119.070 0.124 0.000 3.015 58 H HA 0.379 4.935 4.556 0.000 0.000 0.268 58 H C -1.143 174.236 175.328 0.084 0.000 1.113 58 H CA 0.733 56.846 56.048 0.110 0.000 1.479 58 H CB -0.120 29.664 29.762 0.036 0.000 1.493 58 H HN 0.445 nan 8.280 nan 0.000 0.486 59 Y N 3.443 123.819 120.300 0.128 0.000 2.316 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.331 59 Y C 0.256 176.170 175.900 0.024 0.000 1.083 59 Y CA -0.521 57.575 58.100 -0.006 0.000 1.206 59 Y CB 1.178 39.627 38.460 -0.019 0.000 1.195 59 Y HN 0.279 nan 8.280 nan 0.000 0.497 60 V N 5.995 125.772 119.914 -0.228 0.000 2.385 60 V HA 0.142 4.262 4.120 0.000 0.000 0.277 60 V C -0.519 175.567 176.094 -0.015 0.000 1.012 60 V CA -0.916 61.253 62.300 -0.218 0.000 0.832 60 V CB 1.241 32.642 31.823 -0.702 0.000 1.028 60 V HN 0.525 nan 8.190 nan 0.000 0.436 61 L N 4.578 125.951 121.223 0.251 0.000 2.456 61 L HA 0.333 4.673 4.340 0.000 0.000 0.272 61 L C 0.394 177.411 176.870 0.244 0.000 1.189 61 L CA 0.882 55.889 54.840 0.278 0.000 0.846 61 L CB 1.341 43.602 42.059 0.335 0.000 1.111 61 L HN 0.817 nan 8.230 nan 0.000 0.475 62 M N 3.434 123.190 119.600 0.261 0.000 3.150 62 M HA 0.323 4.803 4.480 0.000 0.000 0.198 62 M C -0.445 175.977 176.300 0.204 0.000 1.867 62 M CA 0.344 55.802 55.300 0.262 0.000 1.442 62 M CB 0.066 32.863 32.600 0.328 0.000 1.090 62 M HN 0.769 nan 8.290 nan 0.000 0.600 63 N N -0.238 118.585 118.700 0.205 0.000 3.886 63 N HA -0.031 4.710 4.740 0.000 0.000 0.294 63 N C -0.825 174.792 175.510 0.179 0.000 2.109 63 N CA 0.767 53.925 53.050 0.181 0.000 2.630 63 N CB -0.564 38.010 38.487 0.144 0.000 0.502 63 N HN 0.557 nan 8.380 nan 0.000 0.624 64 V N -0.684 119.352 119.914 0.203 0.000 3.554 64 V HA 0.802 4.922 4.120 0.000 0.000 0.309 64 V C -0.553 175.682 176.094 0.235 0.000 1.435 64 V CA -0.340 62.081 62.300 0.201 0.000 0.978 64 V CB 2.385 34.312 31.823 0.173 0.000 1.144 64 V HN 0.548 nan 8.190 nan 0.000 0.479 65 E N 0.303 120.650 120.200 0.244 0.000 3.364 65 E HA 0.510 4.860 4.350 0.000 0.000 0.305 65 E C -0.566 176.168 176.600 0.223 0.000 1.141 65 E CA 0.040 56.604 56.400 0.272 0.000 1.079 65 E CB 1.119 30.972 29.700 0.255 0.000 1.343 65 E HN 1.111 nan 8.360 nan 0.000 0.391 66 A N 2.319 125.286 122.820 0.244 0.000 2.331 66 A HA 0.506 4.826 4.320 0.000 0.000 0.283 66 A C -2.230 175.448 177.584 0.157 0.000 1.142 66 A CA -1.284 50.831 52.037 0.130 0.000 0.812 66 A CB 0.029 19.032 19.000 0.004 0.000 1.074 66 A HN 0.039 nan 8.150 nan 0.000 0.497 67 P HA -0.058 nan 4.420 nan 0.000 0.262 67 P C 0.769 178.102 177.300 0.056 0.000 1.199 67 P CA 0.078 63.219 63.100 0.068 0.000 0.763 67 P CB 0.717 32.435 31.700 0.030 0.000 0.790 68 Q N 4.104 123.966 119.800 0.103 0.000 2.293 68 Q HA -0.286 4.054 4.340 0.000 0.000 0.218 68 Q C 1.079 177.060 176.000 -0.031 0.000 1.015 68 Q CA 2.146 57.997 55.803 0.080 0.000 0.941 68 Q CB -1.339 27.459 28.738 0.099 0.000 0.979 68 Q HN 0.565 nan 8.270 nan 0.000 0.416 69 E N 0.532 120.716 120.200 -0.028 0.000 2.118 69 E HA -0.132 4.218 4.350 0.000 0.000 0.195 69 E C 2.202 178.746 176.600 -0.094 0.000 0.992 69 E CA 1.831 58.199 56.400 -0.054 0.000 0.804 69 E CB -0.125 29.552 29.700 -0.038 0.000 0.741 69 E HN 0.529 nan 8.360 nan 0.000 0.458 70 V N -1.364 118.488 119.914 -0.104 0.000 3.174 70 V HA -0.004 4.116 4.120 0.000 0.000 0.254 70 V C 1.957 177.921 176.094 -0.217 0.000 1.120 70 V CA 0.461 62.678 62.300 -0.139 0.000 1.114 70 V CB -0.111 31.650 31.823 -0.104 0.000 0.756 70 V HN 0.038 nan 8.190 nan 0.000 0.467 71 I N 2.840 123.252 120.570 -0.263 0.000 2.850 71 I HA -0.130 4.040 4.170 0.000 0.000 0.266 71 I C 1.612 177.514 176.117 -0.358 0.000 1.257 71 I CA 1.530 62.590 61.300 -0.401 0.000 1.465 71 I CB -0.552 37.025 38.000 -0.705 0.000 1.091 71 I HN 0.467 nan 8.210 nan 0.000 0.467 72 D N -0.651 119.589 120.400 -0.266 0.000 2.201 72 D HA -0.101 4.539 4.640 0.000 0.000 0.209 72 D C 1.999 178.138 176.300 -0.268 0.000 0.961 72 D CA 0.466 54.330 54.000 -0.228 0.000 0.861 72 D CB -0.248 40.459 40.800 -0.155 0.000 0.997 72 D HN 0.149 nan 8.370 nan 0.000 0.486 73 E N 0.728 120.775 120.200 -0.254 0.000 2.068 73 E HA -0.234 4.116 4.350 0.000 0.000 0.207 73 E C 2.114 178.468 176.600 -0.410 0.000 1.032 73 E CA 0.783 57.020 56.400 -0.272 0.000 0.839 73 E CB -0.609 28.956 29.700 -0.225 0.000 0.758 73 E HN 0.210 nan 8.360 nan 0.000 0.457 74 L N 1.642 122.547 121.223 -0.530 0.000 2.137 74 L HA -0.228 4.112 4.340 0.000 0.000 0.213 74 L C 2.020 178.178 176.870 -1.186 0.000 1.085 74 L CA 1.833 56.128 54.840 -0.909 0.000 0.760 74 L CB -0.250 41.312 42.059 -0.828 0.000 0.893 74 L HN 0.140 nan 8.230 nan 0.000 0.434 75 E N -1.397 118.391 120.200 -0.686 0.000 2.042 75 E HA -0.139 4.211 4.350 0.000 0.000 0.189 75 E C 1.990 178.433 176.600 -0.261 0.000 0.974 75 E CA 1.413 57.547 56.400 -0.444 0.000 0.806 75 E CB -0.306 29.270 29.700 -0.207 0.000 0.769 75 E HN 0.670 nan 8.360 nan 0.000 0.451 76 T N -0.522 113.889 114.554 -0.238 0.000 2.918 76 T HA -0.140 4.210 4.350 0.000 0.000 0.271 76 T C 1.889 176.492 174.700 -0.161 0.000 1.104 76 T CA 1.672 63.663 62.100 -0.181 0.000 1.114 76 T CB -0.482 68.249 68.868 -0.228 0.000 0.855 76 T HN -0.014 nan 8.240 nan 0.000 0.518 77 T N 1.267 115.674 114.554 -0.244 0.000 2.852 77 T HA 0.155 4.505 4.350 0.000 0.000 0.256 77 T C 1.389 176.109 174.700 0.034 0.000 1.038 77 T CA 0.552 62.555 62.100 -0.161 0.000 1.141 77 T CB -0.403 68.281 68.868 -0.306 0.000 0.869 77 T HN 0.305 nan 8.240 nan 0.000 0.439 78 F N 2.427 122.325 119.950 -0.087 0.000 2.202 78 F HA -0.011 4.516 4.527 0.000 0.000 0.301 78 F C 2.389 178.215 175.800 0.043 0.000 1.082 78 F CA 0.427 58.401 58.000 -0.043 0.000 1.313 78 F CB -0.824 38.130 39.000 -0.078 0.000 1.024 78 F HN 0.111 nan 8.300 nan 0.000 0.495 79 R N -0.758 119.908 120.500 0.276 0.000 2.061 79 R HA -0.128 4.212 4.340 0.000 0.000 0.230 79 R C 1.417 177.902 176.300 0.308 0.000 1.140 79 R CA 1.397 57.671 56.100 0.290 0.000 0.940 79 R CB -0.863 29.668 30.300 0.385 0.000 0.839 79 R HN 0.132 nan 8.270 nan 0.000 0.429 80 F N 0.908 120.878 119.950 0.033 0.000 2.696 80 F HA 0.157 4.684 4.527 0.000 0.000 0.296 80 F C 0.437 176.263 175.800 0.044 0.000 1.181 80 F CA -0.311 57.706 58.000 0.028 0.000 1.411 80 F CB -0.645 38.361 39.000 0.010 0.000 1.014 80 F HN 0.059 nan 8.300 nan 0.000 0.512 81 N N 0.477 119.303 118.700 0.210 0.000 2.990 81 N HA -0.018 4.722 4.740 0.000 0.000 0.288 81 N C 1.185 176.765 175.510 0.116 0.000 1.624 81 N CA -0.048 53.100 53.050 0.164 0.000 0.961 81 N CB 0.027 38.634 38.487 0.200 0.000 1.259 81 N HN 0.014 nan 8.380 nan 0.000 0.489 82 D N 1.864 122.307 120.400 0.071 0.000 4.228 82 D HA -0.329 4.311 4.640 0.000 0.000 0.194 82 D C 1.478 177.818 176.300 0.068 0.000 1.356 82 D CA 1.998 56.024 54.000 0.043 0.000 0.871 82 D CB -0.077 40.743 40.800 0.034 0.000 0.889 82 D HN 0.626 nan 8.370 nan 0.000 0.585 83 A N -0.089 122.790 122.820 0.098 0.000 2.131 83 A HA -0.016 4.304 4.320 0.000 0.000 0.220 83 A C 1.379 179.039 177.584 0.127 0.000 1.158 83 A CA 1.099 53.211 52.037 0.125 0.000 0.665 83 A CB 0.038 19.111 19.000 0.121 0.000 0.795 83 A HN 0.208 nan 8.150 nan 0.000 0.460 84 V N 1.605 121.579 119.914 0.101 0.000 2.409 84 V HA 0.531 4.651 4.120 0.000 0.000 0.291 84 V C -0.059 176.041 176.094 0.011 0.000 1.020 84 V CA -1.081 61.260 62.300 0.068 0.000 0.848 84 V CB 1.036 32.893 31.823 0.057 0.000 0.990 84 V HN 0.399 nan 8.190 nan 0.000 0.430 85 I N 4.434 124.992 120.570 -0.020 0.000 4.088 85 I HA 0.579 4.749 4.170 0.000 0.000 0.239 85 I C 0.846 176.912 176.117 -0.084 0.000 1.479 85 I CA -1.192 60.077 61.300 -0.052 0.000 0.897 85 I CB -0.015 37.944 38.000 -0.068 0.000 1.709 85 I HN 0.379 nan 8.210 nan 0.000 0.750 86 R N 1.825 122.274 120.500 -0.086 0.000 3.058 86 R HA -0.094 4.246 4.340 0.000 0.000 0.231 86 R C -0.478 175.741 176.300 -0.135 0.000 0.791 86 R CA 0.712 56.758 56.100 -0.090 0.000 1.034 86 R CB -0.599 29.644 30.300 -0.096 0.000 0.950 86 R HN 0.907 nan 8.270 nan 0.000 0.386 87 S N 2.982 118.619 115.700 -0.105 0.000 2.548 87 S HA 0.708 5.178 4.470 0.000 0.000 0.286 87 S C -0.463 174.121 174.600 -0.027 0.000 1.098 87 S CA -1.079 57.038 58.200 -0.139 0.000 0.930 87 S CB 2.698 65.710 63.200 -0.314 0.000 1.070 87 S HN 0.613 nan 8.310 nan 0.000 0.480 88 M N 3.161 122.764 119.600 0.006 0.000 2.326 88 M HA 0.653 5.133 4.480 0.000 0.000 0.292 88 M C -2.025 174.344 176.300 0.115 0.000 1.081 88 M CA -0.747 54.587 55.300 0.058 0.000 0.919 88 M CB 1.997 34.616 32.600 0.033 0.000 1.634 88 M HN 0.809 nan 8.290 nan 0.000 0.451 89 V N 7.304 127.296 119.914 0.130 0.000 2.407 89 V HA 0.597 4.717 4.120 0.000 0.000 0.291 89 V C -0.847 175.349 176.094 0.170 0.000 1.018 89 V CA -0.538 61.858 62.300 0.160 0.000 0.842 89 V CB 1.684 33.587 31.823 0.134 0.000 0.996 89 V HN 1.012 nan 8.190 nan 0.000 0.426 90 M N 5.881 125.598 119.600 0.194 0.000 2.679 90 M HA 0.635 5.115 4.480 0.000 0.000 0.287 90 M C 0.073 176.486 176.300 0.188 0.000 1.202 90 M CA -0.722 54.676 55.300 0.164 0.000 0.911 90 M CB 1.234 33.911 32.600 0.128 0.000 1.556 90 M HN 0.788 nan 8.290 nan 0.000 0.511 91 R N -0.531 120.024 120.500 0.091 0.000 2.596 91 R HA 0.484 4.824 4.340 0.000 0.000 0.267 91 R C 0.284 176.544 176.300 -0.067 0.000 1.026 91 R CA -0.397 55.695 56.100 -0.013 0.000 1.087 91 R CB 0.365 30.656 30.300 -0.015 0.000 1.132 91 R HN 0.659 nan 8.270 nan 0.000 0.531 92 T N 1.536 115.970 114.554 -0.200 0.000 2.364 92 T HA -0.323 4.027 4.350 0.000 0.000 0.234 92 T C 0.462 175.175 174.700 0.022 0.000 1.421 92 T CA 2.965 64.982 62.100 -0.138 0.000 1.176 92 T CB -0.596 68.127 68.868 -0.243 0.000 0.859 92 T HN 0.921 nan 8.240 nan 0.000 0.407 93 K N 0.987 121.402 120.400 0.025 0.000 3.130 93 K HA -0.322 3.998 4.320 0.000 0.000 0.282 93 K C -0.009 176.710 176.600 0.199 0.000 1.145 93 K CA 1.576 57.912 56.287 0.083 0.000 0.831 93 K CB -2.795 29.746 32.500 0.069 0.000 1.226 93 K HN 0.929 nan 8.250 nan 0.000 0.478 94 H N -2.068 117.078 119.070 0.126 0.000 4.566 94 H HA -0.029 4.527 4.556 0.000 0.000 0.268 94 H C 0.194 175.613 175.328 0.152 0.000 0.581 94 H CA 0.802 57.004 56.048 0.256 0.000 0.726 94 H CB -0.542 29.275 29.762 0.090 0.000 1.030 94 H HN 0.793 nan 8.280 nan 0.000 0.310 95 A N 3.386 125.947 122.820 -0.431 0.000 2.547 95 A HA 0.463 4.783 4.320 0.000 0.000 0.233 95 A C -0.069 177.439 177.584 -0.126 0.000 1.067 95 A CA 0.468 52.124 52.037 -0.634 0.000 0.763 95 A CB 0.464 18.744 19.000 -1.200 0.000 1.007 95 A HN 0.802 nan 8.150 nan 0.000 0.506 96 V N 1.139 121.002 119.914 -0.085 0.000 2.789 96 V HA 0.588 4.708 4.120 0.000 0.000 0.311 96 V C -0.139 175.982 176.094 0.044 0.000 1.073 96 V CA -0.499 61.814 62.300 0.022 0.000 0.921 96 V CB 2.305 34.159 31.823 0.052 0.000 1.009 96 V HN 0.935 nan 8.190 nan 0.000 0.426 97 T N 3.556 118.143 114.554 0.055 0.000 2.815 97 T HA 0.579 4.929 4.350 0.000 0.000 0.289 97 T C -0.559 174.166 174.700 0.041 0.000 1.000 97 T CA -0.491 61.647 62.100 0.063 0.000 0.958 97 T CB 1.031 69.942 68.868 0.071 0.000 0.944 97 T HN 1.158 nan 8.240 nan 0.000 0.442 98 E N 3.047 123.267 120.200 0.034 0.000 8.653 98 E HA 0.018 4.368 4.350 0.000 0.000 0.467 98 E C 0.015 176.617 176.600 0.003 0.000 1.129 98 E CA 0.489 56.895 56.400 0.011 0.000 1.961 98 E CB -1.119 28.582 29.700 0.002 0.000 1.007 98 E HN 1.584 nan 8.360 nan 0.000 0.363 99 A N 0.268 123.074 122.820 -0.023 0.000 3.901 99 A HA 0.494 4.814 4.320 0.000 0.000 0.216 99 A C 0.287 177.829 177.584 -0.070 0.000 1.606 99 A CA 0.409 52.428 52.037 -0.031 0.000 0.846 99 A CB -1.276 17.724 19.000 0.000 0.000 1.262 99 A HN 2.420 nan 8.150 nan 0.000 0.630 100 S N 0.000 115.673 115.700 -0.044 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 100 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517