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 2ob9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTLKQLAXA KXAGFRHKTV VVPEWEGVKV VLREPSGEAW LRWQEVVKXX DATA SEQUENCE XXXXXXXXXX XXHRNLCADV VLFIDVLCDT DKQPVFSVDE EEQVREIYGP DATA SEQUENCE VHSRLLKQAL DLINNAD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 Q N 1.752 121.553 119.800 0.001 0.000 2.119 3 Q HA -0.112 4.229 4.340 0.000 0.000 0.201 3 Q C 2.146 178.147 176.000 0.001 0.000 0.972 3 Q CA 2.199 58.003 55.803 0.002 0.000 0.847 3 Q CB -0.317 28.423 28.738 0.002 0.000 0.903 3 Q HN 0.812 nan 8.270 nan 0.000 0.433 4 T N -0.552 114.002 114.554 0.001 0.000 2.857 4 T HA -0.132 4.218 4.350 0.000 0.000 0.266 4 T C 1.871 176.571 174.700 -0.000 0.000 1.048 4 T CA 0.952 63.052 62.100 0.000 0.000 1.139 4 T CB -0.223 68.645 68.868 -0.000 0.000 0.874 4 T HN 0.235 nan 8.240 nan 0.000 0.455 5 L N 1.377 122.599 121.223 -0.000 0.000 2.017 5 L HA 0.124 4.464 4.340 0.000 0.000 0.208 5 L C 2.537 179.407 176.870 0.000 0.000 1.073 5 L CA 2.251 57.091 54.840 -0.001 0.000 0.745 5 L CB -1.006 41.053 42.059 -0.001 0.000 0.894 5 L HN 0.341 nan 8.230 nan 0.000 0.432 6 K N -0.963 119.438 120.400 0.001 0.000 2.026 6 K HA -0.219 4.101 4.320 0.000 0.000 0.208 6 K C 2.112 178.714 176.600 0.003 0.000 1.048 6 K CA 1.870 58.158 56.287 0.002 0.000 0.929 6 K CB -0.195 32.306 32.500 0.003 0.000 0.713 6 K HN 0.542 nan 8.250 nan 0.000 0.439 7 Q N 0.380 120.181 119.800 0.002 0.000 2.124 7 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 7 Q C 2.252 178.253 176.000 0.001 0.000 0.977 7 Q CA 1.446 57.251 55.803 0.003 0.000 0.850 7 Q CB -0.078 28.662 28.738 0.002 0.000 0.901 7 Q HN 0.360 nan 8.270 nan 0.000 0.429 8 L N 0.336 121.558 121.223 -0.001 0.000 2.046 8 L HA -0.123 4.217 4.340 0.000 0.000 0.208 8 L C 1.406 178.273 176.870 -0.004 0.000 1.077 8 L CA 0.415 55.253 54.840 -0.003 0.000 0.747 8 L CB -0.490 41.566 42.059 -0.004 0.000 0.896 8 L HN 0.126 nan 8.230 nan 0.000 0.432 15 G N -1.059 107.483 108.800 -0.429 0.000 2.198 15 G HA2 -0.118 3.842 3.960 0.000 0.000 0.260 15 G HA3 -0.118 3.842 3.960 0.000 0.000 0.260 15 G C -0.017 174.804 174.900 -0.131 0.000 1.025 15 G CA 0.528 45.507 45.100 -0.202 0.000 0.769 15 G HN 1.241 nan 8.290 nan 0.000 0.507 16 F N 0.153 120.132 119.950 0.049 0.000 2.545 16 F HA 0.342 4.870 4.527 0.000 0.000 0.348 16 F C 1.635 177.395 175.800 -0.068 0.000 1.163 16 F CA -0.400 57.573 58.000 -0.045 0.000 1.331 16 F CB 0.455 39.362 39.000 -0.155 0.000 1.138 16 F HN 0.042 nan 8.300 nan 0.000 0.602 17 R N 1.137 121.712 120.500 0.124 0.000 2.522 17 R HA 0.097 4.437 4.340 0.000 0.000 0.284 17 R C -1.060 175.156 176.300 -0.140 0.000 1.032 17 R CA 0.135 56.258 56.100 0.040 0.000 1.049 17 R CB 0.027 30.346 30.300 0.032 0.000 0.956 17 R HN 0.637 nan 8.270 nan 0.000 0.422 18 H N 1.224 120.336 119.070 0.071 0.000 2.622 18 H HA 0.390 4.947 4.556 0.001 0.000 0.363 18 H C -0.498 174.847 175.328 0.030 0.000 1.151 18 H CA -0.671 55.406 56.048 0.047 0.000 1.184 18 H CB 1.886 31.677 29.762 0.047 0.000 1.643 18 H HN 0.228 nan 8.280 nan 0.000 0.531 19 K N 1.581 122.058 120.400 0.128 0.000 2.468 19 K HA 0.351 4.672 4.320 0.000 0.000 0.252 19 K C -1.210 175.430 176.600 0.068 0.000 0.932 19 K CA -0.664 55.669 56.287 0.076 0.000 0.794 19 K CB 1.745 34.269 32.500 0.039 0.000 1.241 19 K HN 0.642 nan 8.250 nan 0.000 0.428 20 T N 3.002 117.587 114.554 0.051 0.000 2.744 20 T HA 0.349 4.700 4.350 0.000 0.000 0.291 20 T C -0.444 174.271 174.700 0.024 0.000 0.957 20 T CA -0.604 61.519 62.100 0.039 0.000 1.002 20 T CB 0.749 69.635 68.868 0.031 0.000 0.919 20 T HN 0.419 nan 8.240 nan 0.000 0.468 21 V N 1.985 121.911 119.914 0.021 0.000 2.962 21 V HA 0.931 5.051 4.120 0.000 0.000 0.313 21 V C -0.136 175.959 176.094 0.002 0.000 1.099 21 V CA -1.113 61.189 62.300 0.003 0.000 0.971 21 V CB 1.769 33.586 31.823 -0.011 0.000 1.028 21 V HN 0.704 nan 8.190 nan 0.000 0.430 22 V N 2.202 122.109 119.914 -0.012 0.000 2.713 22 V HA 0.882 5.002 4.120 0.000 0.000 0.307 22 V C -0.169 175.891 176.094 -0.056 0.000 1.052 22 V CA -0.265 62.029 62.300 -0.010 0.000 0.967 22 V CB 1.685 33.508 31.823 -0.000 0.000 1.019 22 V HN 1.875 nan 8.190 nan 0.000 0.459 23 V N 5.563 125.439 119.914 -0.065 0.000 2.325 23 V HA 0.575 4.695 4.120 0.000 0.000 0.280 23 V C -1.898 174.117 176.094 -0.133 0.000 1.016 23 V CA -1.682 60.502 62.300 -0.194 0.000 0.818 23 V CB 1.605 33.153 31.823 -0.459 0.000 1.019 23 V HN 0.900 nan 8.190 nan 0.000 0.434 24 P HA -0.046 nan 4.420 nan 0.000 0.220 24 P C 1.037 178.305 177.300 -0.053 0.000 1.148 24 P CA 1.059 64.120 63.100 -0.065 0.000 0.803 24 P CB 0.420 32.080 31.700 -0.067 0.000 0.782 25 E N -1.965 118.148 120.200 -0.144 0.000 2.268 25 E HA -0.117 4.233 4.350 0.000 0.000 0.195 25 E C 0.190 176.903 176.600 0.188 0.000 0.995 25 E CA 0.758 57.117 56.400 -0.069 0.000 0.836 25 E CB -0.381 29.187 29.700 -0.220 0.000 0.763 25 E HN 0.369 nan 8.360 nan 0.000 0.491 26 W N 1.392 122.680 121.300 -0.020 0.000 1.853 26 W HA 0.328 4.988 4.660 0.000 0.000 0.290 26 W C -0.448 176.070 176.519 -0.001 0.000 0.821 26 W CA -1.253 56.087 57.345 -0.007 0.000 2.222 26 W CB -1.059 28.401 29.460 -0.000 0.000 2.392 26 W HN 0.046 nan 8.180 nan 0.000 0.420 27 E N -0.481 119.826 120.200 0.177 0.000 2.494 27 E HA -0.246 4.104 4.350 0.000 0.000 0.249 27 E C 1.447 178.096 176.600 0.081 0.000 1.184 27 E CA 0.897 57.359 56.400 0.102 0.000 0.727 27 E CB -1.242 28.510 29.700 0.086 0.000 1.281 27 E HN 0.653 nan 8.360 nan 0.000 0.405 28 G N -0.787 108.055 108.800 0.071 0.000 2.153 28 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 28 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 28 G C 0.380 175.319 174.900 0.064 0.000 0.994 28 G CA 0.181 45.308 45.100 0.045 0.000 0.698 28 G HN 0.571 nan 8.290 nan 0.000 0.521 29 V N 0.012 119.996 119.914 0.117 0.000 2.999 29 V HA 0.443 4.564 4.120 0.000 0.000 0.307 29 V C 0.997 177.155 176.094 0.106 0.000 1.084 29 V CA 0.580 62.956 62.300 0.126 0.000 1.155 29 V CB 1.304 33.242 31.823 0.193 0.000 0.975 29 V HN 0.413 nan 8.190 nan 0.000 0.490 30 K N 4.052 124.502 120.400 0.083 0.000 2.156 30 K HA 0.661 4.982 4.320 0.000 0.000 0.271 30 K C -1.357 175.291 176.600 0.081 0.000 0.995 30 K CA -0.522 55.802 56.287 0.062 0.000 0.890 30 K CB 1.670 34.194 32.500 0.040 0.000 1.073 30 K HN 0.549 nan 8.250 nan 0.000 0.454 31 V N 3.908 123.867 119.914 0.074 0.000 2.876 31 V HA 0.362 4.482 4.120 0.000 0.000 0.312 31 V C -1.014 175.118 176.094 0.064 0.000 1.085 31 V CA -0.906 61.448 62.300 0.091 0.000 0.945 31 V CB 2.360 34.264 31.823 0.136 0.000 1.017 31 V HN 0.531 nan 8.190 nan 0.000 0.428 32 V N 5.742 125.694 119.914 0.063 0.000 2.435 32 V HA 0.540 4.660 4.120 0.000 0.000 0.290 32 V C -0.314 175.828 176.094 0.079 0.000 1.030 32 V CA -0.467 61.879 62.300 0.076 0.000 0.881 32 V CB 1.539 33.410 31.823 0.079 0.000 0.983 32 V HN 0.587 nan 8.190 nan 0.000 0.445 33 L N 6.102 127.369 121.223 0.073 0.000 2.334 33 L HA 0.778 5.118 4.340 0.000 0.000 0.276 33 L C 0.038 176.895 176.870 -0.022 0.000 1.014 33 L CA -0.655 54.197 54.840 0.019 0.000 0.815 33 L CB 1.914 43.977 42.059 0.007 0.000 1.268 33 L HN 0.763 nan 8.230 nan 0.000 0.428 34 R N 0.536 120.959 120.500 -0.128 0.000 2.867 34 R HA 0.566 4.906 4.340 0.000 0.000 0.268 34 R C -1.143 174.973 176.300 -0.306 0.000 1.014 34 R CA -1.034 54.872 56.100 -0.323 0.000 0.946 34 R CB 1.443 31.442 30.300 -0.502 0.000 1.208 34 R HN 0.445 nan 8.270 nan 0.000 0.477 35 E N 2.172 122.164 120.200 -0.347 0.000 2.415 35 E HA 0.120 4.470 4.350 0.000 0.000 0.262 35 E C -2.022 174.243 176.600 -0.560 0.000 1.038 35 E CA -1.612 54.586 56.400 -0.336 0.000 0.921 35 E CB 0.257 29.823 29.700 -0.222 0.000 0.950 35 E HN 0.380 nan 8.360 nan 0.000 0.438 36 P HA -0.042 nan 4.420 nan 0.000 0.271 36 P C -0.463 176.507 177.300 -0.550 0.000 1.216 36 P CA -0.254 62.498 63.100 -0.581 0.000 0.776 36 P CB 0.857 32.049 31.700 -0.847 0.000 0.881 37 S N 1.063 116.476 115.700 -0.479 0.000 2.585 37 S HA 0.215 4.685 4.470 0.000 0.000 0.273 37 S C 1.885 176.526 174.600 0.068 0.000 1.339 37 S CA 0.101 58.186 58.200 -0.191 0.000 1.028 37 S CB 0.161 63.349 63.200 -0.020 0.000 0.906 37 S HN 0.597 nan 8.310 nan 0.000 0.528 38 G N 1.264 110.207 108.800 0.239 0.000 2.505 38 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 38 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 38 G C 1.093 176.124 174.900 0.218 0.000 1.145 38 G CA 1.204 46.468 45.100 0.274 0.000 0.761 38 G HN 0.836 nan 8.290 nan 0.000 0.571 39 E N 0.610 120.899 120.200 0.148 0.000 2.051 39 E HA 0.026 4.376 4.350 0.000 0.000 0.192 39 E C 2.874 179.531 176.600 0.095 0.000 0.991 39 E CA 1.199 57.666 56.400 0.111 0.000 0.799 39 E CB -0.370 29.381 29.700 0.084 0.000 0.748 39 E HN 0.402 nan 8.360 nan 0.000 0.449 40 A N 0.160 122.996 122.820 0.027 0.000 1.902 40 A HA -0.186 4.134 4.320 0.000 0.000 0.217 40 A C 1.933 179.539 177.584 0.037 0.000 1.181 40 A CA 1.364 53.374 52.037 -0.045 0.000 0.623 40 A CB -1.135 17.731 19.000 -0.224 0.000 0.818 40 A HN 0.442 nan 8.150 nan 0.000 0.443 41 W N -0.566 120.756 121.300 0.036 0.000 2.374 41 W HA -0.053 4.607 4.660 0.000 0.000 0.288 41 W C 2.077 178.700 176.519 0.175 0.000 1.218 41 W CA 0.763 58.149 57.345 0.067 0.000 1.245 41 W CB -0.121 29.327 29.460 -0.020 0.000 1.126 41 W HN 0.337 nan 8.180 nan 0.000 0.545 42 L N 0.250 121.681 121.223 0.346 0.000 2.072 42 L HA -0.132 4.208 4.340 0.000 0.000 0.205 42 L C 2.593 179.589 176.870 0.209 0.000 1.079 42 L CA 1.488 56.474 54.840 0.244 0.000 0.752 42 L CB -0.336 41.821 42.059 0.163 0.000 0.906 42 L HN -0.117 nan 8.230 nan 0.000 0.436 43 R N -1.436 119.174 120.500 0.183 0.000 2.092 43 R HA -0.223 4.117 4.340 0.000 0.000 0.231 43 R C 1.993 178.392 176.300 0.166 0.000 1.119 43 R CA 1.868 58.047 56.100 0.132 0.000 0.970 43 R CB -0.491 29.862 30.300 0.088 0.000 0.864 43 R HN 0.519 nan 8.270 nan 0.000 0.440 44 W N 2.030 123.360 121.300 0.050 0.000 2.358 44 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 44 W C 1.956 178.533 176.519 0.097 0.000 1.208 44 W CA 1.317 58.698 57.345 0.061 0.000 1.274 44 W CB -0.072 29.441 29.460 0.089 0.000 1.138 44 W HN 0.049 nan 8.180 nan 0.000 0.515 45 Q N 0.083 120.098 119.800 0.358 0.000 2.096 45 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 45 Q C 2.072 178.037 176.000 -0.059 0.000 0.982 45 Q CA 2.191 58.059 55.803 0.109 0.000 0.850 45 Q CB -0.393 28.496 28.738 0.252 0.000 0.901 45 Q HN 0.511 nan 8.270 nan 0.000 0.422 46 E N -0.324 119.876 120.200 0.001 0.000 2.077 46 E HA -0.161 4.189 4.350 0.000 0.000 0.193 46 E C 2.102 178.649 176.600 -0.088 0.000 0.989 46 E CA 1.347 57.730 56.400 -0.028 0.000 0.800 46 E CB 0.065 29.769 29.700 0.008 0.000 0.746 46 E HN 0.147 nan 8.360 nan 0.000 0.452 47 V N 0.884 120.717 119.914 -0.134 0.000 2.270 47 V HA -0.225 3.895 4.120 0.000 0.000 0.245 47 V C 2.396 178.338 176.094 -0.253 0.000 1.043 47 V CA 1.268 63.461 62.300 -0.179 0.000 1.014 47 V CB -0.519 31.192 31.823 -0.187 0.000 0.645 47 V HN 0.116 nan 8.190 nan 0.000 0.447 48 V N -0.248 119.402 119.914 -0.440 0.000 2.317 48 V HA -0.252 3.868 4.120 0.000 0.000 0.251 48 V C 1.481 177.423 176.094 -0.253 0.000 1.065 48 V CA 1.758 63.776 62.300 -0.470 0.000 1.049 48 V CB -0.612 30.699 31.823 -0.853 0.000 0.651 48 V HN 0.554 nan 8.190 nan 0.000 0.450 65 R N 0.665 121.187 120.500 0.036 0.000 2.127 65 R HA 0.110 4.450 4.340 0.000 0.000 0.217 65 R C 1.617 177.865 176.300 -0.086 0.000 1.074 65 R CA 0.680 56.761 56.100 -0.031 0.000 0.991 65 R CB 0.163 30.435 30.300 -0.047 0.000 0.895 65 R HN 0.174 nan 8.270 nan 0.000 0.450 66 N N 0.298 118.958 118.700 -0.067 0.000 2.205 66 N HA -0.158 4.582 4.740 0.000 0.000 0.186 66 N C 1.245 176.743 175.510 -0.020 0.000 1.015 66 N CA 1.137 54.153 53.050 -0.058 0.000 0.862 66 N CB 0.140 38.632 38.487 0.008 0.000 0.986 66 N HN 0.138 nan 8.380 nan 0.000 0.429 67 L N -0.080 121.130 121.223 -0.022 0.000 2.202 67 L HA 0.048 4.388 4.340 0.000 0.000 0.205 67 L C 2.472 179.250 176.870 -0.153 0.000 1.083 67 L CA 0.501 55.310 54.840 -0.052 0.000 0.790 67 L CB -0.633 41.434 42.059 0.013 0.000 0.942 67 L HN 0.109 nan 8.230 nan 0.000 0.452 68 C N -0.380 118.856 119.300 -0.106 0.000 2.391 68 C HA -0.280 4.180 4.460 0.000 0.000 0.276 68 C C 3.021 177.929 174.990 -0.136 0.000 1.217 68 C CA 0.997 59.939 59.018 -0.126 0.000 1.766 68 C CB -1.167 26.518 27.740 -0.091 0.000 2.046 68 C HN 0.626 nan 8.230 nan 0.000 0.475 69 A N 0.274 123.013 122.820 -0.135 0.000 1.855 69 A HA -0.174 4.146 4.320 0.000 0.000 0.215 69 A C 1.799 179.461 177.584 0.130 0.000 1.191 69 A CA 2.101 54.050 52.037 -0.146 0.000 0.613 69 A CB -0.660 18.038 19.000 -0.504 0.000 0.829 69 A HN 0.511 nan 8.150 nan 0.000 0.442 70 D N -0.437 120.039 120.400 0.126 0.000 2.219 70 D HA -0.060 4.580 4.640 0.000 0.000 0.205 70 D C 1.960 178.198 176.300 -0.103 0.000 0.970 70 D CA 0.869 54.955 54.000 0.144 0.000 0.851 70 D CB -0.263 40.622 40.800 0.142 0.000 0.943 70 D HN 0.171 nan 8.370 nan 0.000 0.488 71 V N 0.795 120.493 119.914 -0.361 0.000 2.287 71 V HA -0.229 3.891 4.120 0.000 0.000 0.248 71 V C 2.637 178.690 176.094 -0.067 0.000 1.053 71 V CA 1.752 63.812 62.300 -0.399 0.000 1.027 71 V CB -0.583 30.962 31.823 -0.464 0.000 0.646 71 V HN 0.192 nan 8.190 nan 0.000 0.447 72 V N -0.461 119.433 119.914 -0.034 0.000 2.332 72 V HA -0.259 3.861 4.120 0.000 0.000 0.248 72 V C 2.180 178.265 176.094 -0.016 0.000 1.055 72 V CA 2.270 64.572 62.300 0.004 0.000 1.038 72 V CB -0.442 31.399 31.823 0.030 0.000 0.651 72 V HN 0.493 nan 8.190 nan 0.000 0.450 73 L N -1.023 120.190 121.223 -0.017 0.000 2.042 73 L HA -0.135 4.205 4.340 0.000 0.000 0.210 73 L C 2.499 179.314 176.870 -0.092 0.000 1.076 73 L CA 2.491 57.215 54.840 -0.194 0.000 0.749 73 L CB -0.722 41.134 42.059 -0.339 0.000 0.893 73 L HN 0.543 nan 8.230 nan 0.000 0.432 74 F N 0.540 120.447 119.950 -0.071 0.000 2.171 74 F HA -0.205 4.322 4.527 0.000 0.000 0.300 74 F C 2.210 178.054 175.800 0.074 0.000 1.090 74 F CA 1.433 59.460 58.000 0.046 0.000 1.293 74 F CB -0.125 38.997 39.000 0.204 0.000 1.013 74 F HN -0.091 nan 8.300 nan 0.000 0.486 75 I N 0.091 120.618 120.570 -0.071 0.000 2.546 75 I HA -0.212 3.958 4.170 0.000 0.000 0.255 75 I C 1.771 177.829 176.117 -0.098 0.000 1.163 75 I CA 1.520 62.781 61.300 -0.064 0.000 1.457 75 I CB -0.390 37.636 38.000 0.043 0.000 1.092 75 I HN 0.146 nan 8.210 nan 0.000 0.434 76 D N 0.010 120.329 120.400 -0.134 0.000 2.194 76 D HA -0.126 4.514 4.640 0.000 0.000 0.204 76 D C 2.141 178.320 176.300 -0.203 0.000 0.964 76 D CA 1.093 54.999 54.000 -0.156 0.000 0.846 76 D CB 0.309 40.991 40.800 -0.196 0.000 0.962 76 D HN 0.227 nan 8.370 nan 0.000 0.490 77 V N -0.946 118.818 119.914 -0.250 0.000 2.878 77 V HA 0.199 4.320 4.120 0.000 0.000 0.250 77 V C 0.841 176.816 176.094 -0.198 0.000 1.075 77 V CA 0.075 62.236 62.300 -0.232 0.000 1.096 77 V CB -0.470 31.234 31.823 -0.199 0.000 0.724 77 V HN 0.085 nan 8.190 nan 0.000 0.467 78 L N 1.786 122.831 121.223 -0.296 0.000 2.261 78 L HA 0.595 4.935 4.340 0.000 0.000 0.289 78 L C -0.480 176.333 176.870 -0.096 0.000 1.059 78 L CA 0.200 54.906 54.840 -0.223 0.000 0.816 78 L CB 0.408 42.202 42.059 -0.440 0.000 1.191 78 L HN 0.358 nan 8.230 nan 0.000 0.431 79 C N 2.835 122.119 119.300 -0.026 0.000 2.848 79 C HA 0.657 5.117 4.460 0.000 0.000 0.317 79 C C -0.361 174.633 174.990 0.007 0.000 1.260 79 C CA -0.796 58.219 59.018 -0.005 0.000 1.656 79 C CB 1.798 29.565 27.740 0.045 0.000 2.174 79 C HN 0.899 nan 8.230 nan 0.000 0.479 80 D N -0.499 119.893 120.400 -0.012 0.000 2.466 80 D HA 0.198 4.838 4.640 0.000 0.000 0.262 80 D C 0.969 177.268 176.300 -0.003 0.000 1.177 80 D CA -0.351 53.642 54.000 -0.011 0.000 1.035 80 D CB 0.069 40.847 40.800 -0.037 0.000 1.105 80 D HN 0.478 nan 8.370 nan 0.000 0.551 81 T N -1.643 112.909 114.554 -0.003 0.000 2.946 81 T HA -0.149 4.202 4.350 0.000 0.000 0.271 81 T C 0.436 175.122 174.700 -0.024 0.000 1.104 81 T CA 1.082 63.178 62.100 -0.007 0.000 1.114 81 T CB -0.534 68.332 68.868 -0.003 0.000 0.867 81 T HN 0.331 nan 8.240 nan 0.000 0.513 82 D N 0.943 121.326 120.400 -0.027 0.000 2.395 82 D HA 0.145 4.786 4.640 0.000 0.000 0.226 82 D C 0.697 176.968 176.300 -0.047 0.000 1.146 82 D CA 0.039 54.017 54.000 -0.037 0.000 0.830 82 D CB 0.160 40.942 40.800 -0.029 0.000 0.958 82 D HN 0.474 nan 8.370 nan 0.000 0.501 83 K N 0.094 120.465 120.400 -0.048 0.000 3.209 83 K HA -0.166 4.155 4.320 0.000 0.000 0.289 83 K C -0.138 176.466 176.600 0.006 0.000 1.191 83 K CA 0.614 56.869 56.287 -0.053 0.000 0.851 83 K CB -0.715 31.657 32.500 -0.214 0.000 1.242 83 K HN 0.170 nan 8.250 nan 0.000 0.480 84 Q N 0.225 120.024 119.800 -0.002 0.000 2.282 84 Q HA 0.317 4.658 4.340 0.000 0.000 0.260 84 Q C -2.427 173.566 176.000 -0.011 0.000 0.964 84 Q CA -2.465 53.340 55.803 0.003 0.000 0.880 84 Q CB 1.158 29.890 28.738 -0.011 0.000 1.286 84 Q HN -0.032 nan 8.270 nan 0.000 0.445 85 P HA -0.107 nan 4.420 nan 0.000 0.262 85 P C 0.913 178.170 177.300 -0.071 0.000 1.182 85 P CA 0.248 63.330 63.100 -0.030 0.000 0.761 85 P CB 0.707 32.401 31.700 -0.010 0.000 0.795 86 V N 3.575 123.409 119.914 -0.134 0.000 2.548 86 V HA -0.036 4.084 4.120 0.000 0.000 0.249 86 V C 0.330 176.153 176.094 -0.452 0.000 1.055 86 V CA 1.304 63.411 62.300 -0.323 0.000 1.065 86 V CB -0.816 30.736 31.823 -0.452 0.000 0.681 86 V HN 0.188 nan 8.190 nan 0.000 0.462 87 F N 1.365 121.305 119.950 -0.017 0.000 2.470 87 F HA 0.695 5.223 4.527 0.001 0.000 0.329 87 F C 0.629 176.422 175.800 -0.012 0.000 1.072 87 F CA -0.181 57.819 58.000 -0.001 0.000 0.989 87 F CB 1.662 40.679 39.000 0.029 0.000 1.193 87 F HN 0.132 nan 8.300 nan 0.000 0.481 88 S N 0.145 115.965 115.700 0.200 0.000 2.651 88 S HA 0.398 4.868 4.470 0.000 0.000 0.291 88 S C 0.885 175.541 174.600 0.092 0.000 1.141 88 S CA -0.371 57.893 58.200 0.106 0.000 1.027 88 S CB 1.488 64.730 63.200 0.069 0.000 1.043 88 S HN 0.794 nan 8.310 nan 0.000 0.530 89 V N -1.262 118.684 119.914 0.054 0.000 2.546 89 V HA -0.166 3.955 4.120 0.000 0.000 0.254 89 V C 1.257 177.366 176.094 0.025 0.000 1.076 89 V CA 2.085 64.405 62.300 0.033 0.000 1.087 89 V CB -1.126 30.711 31.823 0.023 0.000 0.674 89 V HN 0.795 nan 8.190 nan 0.000 0.470 90 D N 0.660 121.080 120.400 0.032 0.000 2.348 90 D HA -0.035 4.606 4.640 0.000 0.000 0.216 90 D C 1.815 178.130 176.300 0.025 0.000 0.970 90 D CA 1.181 55.196 54.000 0.024 0.000 0.889 90 D CB -0.130 40.686 40.800 0.026 0.000 0.912 90 D HN 0.730 nan 8.370 nan 0.000 0.524 91 E N 0.184 120.409 120.200 0.042 0.000 2.419 91 E HA 0.032 4.382 4.350 0.000 0.000 0.190 91 E C 1.223 177.805 176.600 -0.030 0.000 1.040 91 E CA -0.195 56.228 56.400 0.039 0.000 0.900 91 E CB 0.460 30.240 29.700 0.134 0.000 1.054 91 E HN 0.321 nan 8.360 nan 0.000 0.462 92 E N 1.980 122.159 120.200 -0.035 0.000 2.023 92 E HA -0.272 4.078 4.350 0.000 0.000 0.196 92 E C 1.948 178.492 176.600 -0.093 0.000 1.003 92 E CA 1.167 57.524 56.400 -0.071 0.000 0.809 92 E CB 0.142 29.812 29.700 -0.050 0.000 0.755 92 E HN 0.252 nan 8.360 nan 0.000 0.449 93 E N -0.110 120.051 120.200 -0.065 0.000 2.118 93 E HA -0.269 4.081 4.350 0.000 0.000 0.195 93 E C 2.037 178.595 176.600 -0.069 0.000 0.992 93 E CA 1.438 57.800 56.400 -0.064 0.000 0.804 93 E CB 0.089 29.762 29.700 -0.044 0.000 0.741 93 E HN 0.268 nan 8.360 nan 0.000 0.458 94 Q N -0.238 119.523 119.800 -0.065 0.000 2.123 94 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 94 Q C 2.222 178.148 176.000 -0.123 0.000 0.966 94 Q CA 1.298 57.063 55.803 -0.064 0.000 0.845 94 Q CB 0.019 28.741 28.738 -0.026 0.000 0.907 94 Q HN 0.150 nan 8.270 nan 0.000 0.439 95 V N 0.431 120.221 119.914 -0.207 0.000 2.427 95 V HA -0.230 3.890 4.120 0.000 0.000 0.248 95 V C 2.091 178.056 176.094 -0.215 0.000 1.051 95 V CA 1.647 63.753 62.300 -0.323 0.000 1.048 95 V CB -0.445 31.081 31.823 -0.496 0.000 0.666 95 V HN 0.230 nan 8.190 nan 0.000 0.456 96 R N 0.635 121.034 120.500 -0.169 0.000 2.133 96 R HA -0.236 4.104 4.340 0.000 0.000 0.247 96 R C 2.272 178.537 176.300 -0.059 0.000 1.151 96 R CA 2.092 58.118 56.100 -0.125 0.000 0.971 96 R CB -0.226 30.011 30.300 -0.106 0.000 0.866 96 R HN 0.832 nan 8.270 nan 0.000 0.447 97 E N -0.251 119.914 120.200 -0.059 0.000 2.318 97 E HA -0.092 4.258 4.350 0.000 0.000 0.193 97 E C 1.199 177.790 176.600 -0.014 0.000 0.998 97 E CA 0.779 57.162 56.400 -0.028 0.000 0.859 97 E CB 0.080 29.763 29.700 -0.028 0.000 0.812 97 E HN 0.461 nan 8.360 nan 0.000 0.492 98 I N -2.580 117.964 120.570 -0.043 0.000 3.968 98 I HA 0.168 4.338 4.170 0.000 0.000 0.328 98 I C 0.411 176.495 176.117 -0.056 0.000 1.290 98 I CA -0.920 60.367 61.300 -0.022 0.000 1.163 98 I CB -0.755 37.242 38.000 -0.004 0.000 1.024 98 I HN -0.092 nan 8.210 nan 0.000 0.413 99 Y N 2.843 122.962 120.300 -0.302 0.000 2.569 99 Y HA 0.562 5.112 4.550 -0.000 0.000 0.332 99 Y C 0.751 176.598 175.900 -0.088 0.000 1.120 99 Y CA 0.212 58.041 58.100 -0.452 0.000 1.416 99 Y CB 0.109 38.314 38.460 -0.426 0.000 1.210 99 Y HN 0.259 nan 8.280 nan 0.000 0.528 100 G N 5.394 114.063 108.800 -0.219 0.000 3.086 100 G HA2 0.335 4.295 3.960 0.000 0.000 0.282 100 G HA3 0.335 4.295 3.960 0.000 0.000 0.282 100 G C -2.319 172.401 174.900 -0.300 0.000 1.343 100 G CA -1.393 43.612 45.100 -0.160 0.000 0.895 100 G HN 0.319 nan 8.290 nan 0.000 0.557 101 P HA -0.097 nan 4.420 nan 0.000 0.216 101 P C 2.087 179.258 177.300 -0.215 0.000 1.150 101 P CA 0.887 63.889 63.100 -0.165 0.000 0.843 101 P CB 0.106 31.748 31.700 -0.096 0.000 0.787 102 V N -0.699 119.073 119.914 -0.237 0.000 2.287 102 V HA -0.290 3.830 4.120 0.000 0.000 0.248 102 V C 2.175 178.007 176.094 -0.437 0.000 1.053 102 V CA 2.188 64.276 62.300 -0.353 0.000 1.027 102 V CB -1.580 30.004 31.823 -0.399 0.000 0.646 102 V HN 0.214 nan 8.190 nan 0.000 0.447 103 H N 0.733 119.561 119.070 -0.403 0.000 2.353 103 H HA -0.109 4.447 4.556 0.000 0.000 0.300 103 H C 2.502 177.550 175.328 -0.467 0.000 1.090 103 H CA 1.763 57.441 56.048 -0.617 0.000 1.327 103 H CB -0.380 28.596 29.762 -1.310 0.000 1.383 103 H HN 0.601 nan 8.280 nan 0.000 0.508 104 S N 0.702 116.178 115.700 -0.373 0.000 2.436 104 S HA -0.065 4.405 4.470 0.000 0.000 0.228 104 S C 1.949 176.541 174.600 -0.013 0.000 1.014 104 S CA 0.418 58.574 58.200 -0.073 0.000 0.950 104 S CB 0.033 63.214 63.200 -0.031 0.000 0.784 104 S HN 0.301 nan 8.310 nan 0.000 0.504 105 R N 0.629 121.080 120.500 -0.081 0.000 2.148 105 R HA 0.171 4.511 4.340 0.000 0.000 0.227 105 R C 2.026 178.309 176.300 -0.029 0.000 1.103 105 R CA 1.152 57.215 56.100 -0.062 0.000 0.983 105 R CB -0.492 29.742 30.300 -0.109 0.000 0.874 105 R HN 0.448 nan 8.270 nan 0.000 0.451 106 L N -0.074 121.151 121.223 0.003 0.000 2.131 106 L HA -0.116 4.224 4.340 0.000 0.000 0.206 106 L C 2.265 179.235 176.870 0.167 0.000 1.087 106 L CA 0.405 55.299 54.840 0.091 0.000 0.767 106 L CB -0.327 41.850 42.059 0.196 0.000 0.917 106 L HN 0.162 nan 8.230 nan 0.000 0.441 107 L N 0.334 121.711 121.223 0.256 0.000 2.046 107 L HA -0.218 4.123 4.340 0.000 0.000 0.208 107 L C 2.632 179.559 176.870 0.094 0.000 1.077 107 L CA 1.793 56.765 54.840 0.219 0.000 0.747 107 L CB -0.681 41.565 42.059 0.311 0.000 0.896 107 L HN 0.107 nan 8.230 nan 0.000 0.432 108 K N -0.190 120.255 120.400 0.075 0.000 2.044 108 K HA -0.260 4.060 4.320 0.000 0.000 0.210 108 K C 2.024 178.640 176.600 0.026 0.000 1.049 108 K CA 2.288 58.600 56.287 0.043 0.000 0.927 108 K CB -0.301 32.216 32.500 0.029 0.000 0.713 108 K HN 0.607 nan 8.250 nan 0.000 0.443 109 Q N -0.653 119.160 119.800 0.021 0.000 2.119 109 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 109 Q C 2.076 178.079 176.000 0.005 0.000 0.972 109 Q CA 1.287 57.095 55.803 0.009 0.000 0.847 109 Q CB -0.071 28.669 28.738 0.002 0.000 0.903 109 Q HN 0.426 nan 8.270 nan 0.000 0.433 110 A N 0.693 123.516 122.820 0.005 0.000 1.930 110 A HA -0.108 4.212 4.320 0.000 0.000 0.217 110 A C 1.994 179.556 177.584 -0.036 0.000 1.175 110 A CA 0.889 52.909 52.037 -0.029 0.000 0.627 110 A CB -0.463 18.507 19.000 -0.049 0.000 0.815 110 A HN 0.268 nan 8.150 nan 0.000 0.443 111 L N -0.507 120.709 121.223 -0.013 0.000 2.217 111 L HA -0.132 4.208 4.340 0.000 0.000 0.211 111 L C 1.584 178.468 176.870 0.024 0.000 1.107 111 L CA 0.945 55.794 54.840 0.014 0.000 0.783 111 L CB -0.507 41.575 42.059 0.040 0.000 0.919 111 L HN 0.224 nan 8.230 nan 0.000 0.442 112 D N 0.211 120.620 120.400 0.014 0.000 2.263 112 D HA -0.117 4.523 4.640 0.000 0.000 0.208 112 D C 2.225 178.532 176.300 0.011 0.000 0.971 112 D CA 0.994 55.002 54.000 0.013 0.000 0.867 112 D CB -0.038 40.768 40.800 0.009 0.000 0.929 112 D HN 0.303 nan 8.370 nan 0.000 0.492 113 L N 0.295 121.521 121.223 0.004 0.000 2.376 113 L HA 0.046 4.386 4.340 0.000 0.000 0.219 113 L C 0.855 177.736 176.870 0.017 0.000 1.133 113 L CA 0.058 54.900 54.840 0.003 0.000 0.816 113 L CB -0.123 41.925 42.059 -0.019 0.000 0.933 113 L HN -0.059 nan 8.230 nan 0.000 0.449 114 I N 1.346 121.932 120.570 0.026 0.000 2.587 114 I HA -0.122 4.049 4.170 0.000 0.000 0.284 114 I C 0.679 176.816 176.117 0.033 0.000 1.134 114 I CA 0.030 61.356 61.300 0.043 0.000 1.410 114 I CB 0.067 38.104 38.000 0.062 0.000 1.392 114 I HN 0.089 nan 8.210 nan 0.000 0.545 115 N N 7.259 125.982 118.700 0.038 0.000 2.670 115 N HA -0.088 4.653 4.740 0.000 0.000 0.296 115 N C 0.021 175.541 175.510 0.016 0.000 1.216 115 N CA 0.117 53.184 53.050 0.027 0.000 1.123 115 N CB -0.193 38.314 38.487 0.034 0.000 1.459 115 N HN 0.496 nan 8.380 nan 0.000 0.509 116 N N 1.453 120.158 118.700 0.008 0.000 2.513 116 N HA 0.082 4.822 4.740 0.000 0.000 0.268 116 N C -0.753 174.754 175.510 -0.005 0.000 1.180 116 N CA -0.203 52.843 53.050 -0.006 0.000 0.948 116 N CB 0.916 39.398 38.487 -0.009 0.000 1.083 116 N HN 0.326 nan 8.380 nan 0.000 0.455 117 A N 2.713 125.526 122.820 -0.011 0.000 2.354 117 A HA 0.473 4.793 4.320 0.000 0.000 0.269 117 A C 0.090 177.668 177.584 -0.010 0.000 1.109 117 A CA -0.022 52.010 52.037 -0.009 0.000 0.800 117 A CB 0.037 19.031 19.000 -0.010 0.000 1.045 117 A HN 0.991 nan 8.150 nan 0.000 0.489 118 D N 0.000 120.396 120.400 -0.006 0.000 6.856 118 D HA 0.000 4.640 4.640 0.000 0.000 0.175 118 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 118 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683