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 2bho_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTFTELMQQL FLKLGLNHQV NENDVYTFEV DGHIQVLIAC YHQQWVQLFS DATA SEQUENCE ELGADLPTND NLFGEHWPAH VQGRLDGKPI LWSQQSLVGL DIDEMQAWLE DATA SEQUENCE RFIDDIEQRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.733 174.700 0.056 0.000 1.109 1 T CA 0.000 62.120 62.100 0.033 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 T N 0.681 115.274 114.554 0.066 0.000 2.726 2 T HA 0.359 4.756 4.350 0.079 0.000 0.294 2 T C 0.960 175.755 174.700 0.160 0.000 1.013 2 T CA -0.515 61.650 62.100 0.109 0.000 0.996 2 T CB 0.241 69.171 68.868 0.103 0.000 1.016 2 T HN 0.541 nan 8.240 nan 0.000 0.529 3 F N 1.238 121.215 119.950 0.046 0.000 2.075 3 F HA -0.216 4.357 4.527 0.078 0.000 0.297 3 F C 2.747 178.572 175.800 0.041 0.000 1.113 3 F CA 1.924 59.958 58.000 0.056 0.000 1.218 3 F CB -0.665 38.384 39.000 0.082 0.000 0.984 3 F HN 0.755 nan 8.300 nan 0.000 0.472 4 T N -1.280 113.276 114.554 0.003 0.000 2.720 4 T HA -0.228 4.170 4.350 0.079 0.000 0.268 4 T C 1.661 176.293 174.700 -0.112 0.000 1.037 4 T CA 1.449 63.499 62.100 -0.084 0.000 1.144 4 T CB -0.703 68.235 68.868 0.115 0.000 0.864 4 T HN 0.361 nan 8.240 nan 0.000 0.444 5 E N 1.635 121.815 120.200 -0.033 0.000 2.033 5 E HA -0.093 4.305 4.350 0.079 0.000 0.199 5 E C 2.338 178.898 176.600 -0.067 0.000 1.011 5 E CA 0.942 57.327 56.400 -0.025 0.000 0.815 5 E CB -0.844 28.860 29.700 0.005 0.000 0.755 5 E HN 0.446 nan 8.360 nan 0.000 0.451 6 L N 0.305 121.480 121.223 -0.080 0.000 1.971 6 L HA -0.236 4.151 4.340 0.079 0.000 0.215 6 L C 2.602 179.361 176.870 -0.186 0.000 1.072 6 L CA 1.372 56.157 54.840 -0.093 0.000 0.758 6 L CB -0.213 41.826 42.059 -0.034 0.000 0.889 6 L HN 0.157 nan 8.230 nan 0.000 0.433 7 M N -0.628 118.727 119.600 -0.408 0.000 2.082 7 M HA -0.299 4.228 4.480 0.079 0.000 0.258 7 M C 2.155 178.371 176.300 -0.140 0.000 1.069 7 M CA 1.884 56.877 55.300 -0.511 0.000 1.102 7 M CB -1.361 30.394 32.600 -1.408 0.000 1.336 7 M HN 0.389 nan 8.290 nan 0.000 0.404 8 Q N -0.462 119.259 119.800 -0.131 0.000 1.975 8 Q HA -0.246 4.142 4.340 0.079 0.000 0.205 8 Q C 2.137 178.153 176.000 0.027 0.000 0.990 8 Q CA 1.827 57.645 55.803 0.025 0.000 0.845 8 Q CB -0.434 28.318 28.738 0.023 0.000 0.913 8 Q HN 0.577 nan 8.270 nan 0.000 0.420 9 Q N 0.391 120.178 119.800 -0.022 0.000 2.173 9 Q HA -0.244 4.143 4.340 0.079 0.000 0.208 9 Q C 2.076 178.040 176.000 -0.060 0.000 0.989 9 Q CA 1.285 57.069 55.803 -0.033 0.000 0.872 9 Q CB -0.097 28.619 28.738 -0.037 0.000 0.909 9 Q HN 0.290 nan 8.270 nan 0.000 0.420 10 L N -0.219 120.949 121.223 -0.092 0.000 1.976 10 L HA -0.127 4.260 4.340 0.079 0.000 0.209 10 L C 1.858 178.548 176.870 -0.299 0.000 1.071 10 L CA 1.848 56.556 54.840 -0.221 0.000 0.746 10 L CB -0.738 41.123 42.059 -0.331 0.000 0.890 10 L HN 0.224 nan 8.230 nan 0.000 0.432 11 F N -1.201 118.643 119.950 -0.178 0.000 2.206 11 F HA -0.109 4.466 4.527 0.080 0.000 0.298 11 F C 2.201 177.892 175.800 -0.182 0.000 1.090 11 F CA 0.969 58.852 58.000 -0.196 0.000 1.323 11 F CB -0.732 38.116 39.000 -0.255 0.000 1.028 11 F HN 0.105 nan 8.300 nan 0.000 0.492 12 L N 0.377 121.611 121.223 0.019 0.000 2.362 12 L HA -0.114 4.274 4.340 0.079 0.000 0.219 12 L C 2.102 178.948 176.870 -0.040 0.000 1.134 12 L CA 1.590 56.417 54.840 -0.022 0.000 0.807 12 L CB -0.747 41.303 42.059 -0.014 0.000 0.927 12 L HN 0.083 nan 8.230 nan 0.000 0.447 13 K N -0.941 119.420 120.400 -0.065 0.000 2.121 13 K HA 0.036 4.403 4.320 0.079 0.000 0.203 13 K C 1.765 178.314 176.600 -0.085 0.000 1.041 13 K CA 0.622 56.866 56.287 -0.071 0.000 0.969 13 K CB -0.093 32.358 32.500 -0.081 0.000 0.799 13 K HN 0.320 nan 8.250 nan 0.000 0.456 14 L N 1.105 122.248 121.223 -0.133 0.000 2.622 14 L HA 0.089 4.477 4.340 0.079 0.000 0.233 14 L C 0.870 177.681 176.870 -0.097 0.000 1.156 14 L CA 0.590 55.345 54.840 -0.141 0.000 0.866 14 L CB -0.484 41.430 42.059 -0.241 0.000 0.980 14 L HN 0.618 nan 8.230 nan 0.000 0.448 15 G N 1.298 110.057 108.800 -0.068 0.000 2.283 15 G HA2 -0.312 3.695 3.960 0.079 0.000 0.280 15 G HA3 -0.312 3.695 3.960 0.079 0.000 0.280 15 G C 0.040 174.932 174.900 -0.013 0.000 1.029 15 G CA 0.252 45.332 45.100 -0.034 0.000 0.840 15 G HN 0.329 nan 8.290 nan 0.000 0.505 16 L N -0.010 121.210 121.223 -0.004 0.000 2.322 16 L HA 0.407 4.794 4.340 0.079 0.000 0.279 16 L C 0.224 177.196 176.870 0.169 0.000 1.036 16 L CA -1.116 53.766 54.840 0.070 0.000 0.807 16 L CB 0.749 42.812 42.059 0.005 0.000 1.226 16 L HN 0.104 nan 8.230 nan 0.000 0.433 17 N N 2.597 121.394 118.700 0.162 0.000 2.525 17 N HA 0.248 5.036 4.740 0.079 0.000 0.271 17 N C -0.887 174.782 175.510 0.265 0.000 1.194 17 N CA -0.163 52.970 53.050 0.138 0.000 0.964 17 N CB 0.878 39.435 38.487 0.116 0.000 1.126 17 N HN 0.674 nan 8.380 nan 0.000 0.452 18 H N -2.006 117.085 119.070 0.036 0.000 2.941 18 H HA 0.493 5.096 4.556 0.079 0.000 0.344 18 H C -1.265 174.007 175.328 -0.094 0.000 1.235 18 H CA -0.989 54.994 56.048 -0.109 0.000 1.149 18 H CB 1.723 30.993 29.762 -0.820 0.000 1.885 18 H HN 0.349 nan 8.280 nan 0.000 0.558 19 Q N 1.478 121.216 119.800 -0.103 0.000 2.295 19 Q HA 0.377 4.764 4.340 0.079 0.000 0.259 19 Q C -1.599 174.205 176.000 -0.326 0.000 0.966 19 Q CA -0.925 54.767 55.803 -0.186 0.000 0.763 19 Q CB 2.497 31.202 28.738 -0.054 0.000 1.283 19 Q HN 0.449 nan 8.270 nan 0.000 0.445 20 V N 2.902 122.524 119.914 -0.485 0.000 2.407 20 V HA 0.273 4.440 4.120 0.079 0.000 0.278 20 V C 0.661 176.554 176.094 -0.334 0.000 1.037 20 V CA -0.496 61.456 62.300 -0.579 0.000 0.900 20 V CB 0.663 32.014 31.823 -0.788 0.000 0.983 20 V HN 0.914 nan 8.190 nan 0.000 0.459 21 N N 2.972 121.513 118.700 -0.265 0.000 2.547 21 N HA 0.265 5.053 4.740 0.079 0.000 0.301 21 N C 0.595 176.009 175.510 -0.160 0.000 1.328 21 N CA -0.687 52.262 53.050 -0.169 0.000 0.932 21 N CB 1.120 39.535 38.487 -0.120 0.000 1.104 21 N HN 0.581 nan 8.380 nan 0.000 0.548 22 E N -0.427 119.705 120.200 -0.114 0.000 2.107 22 E HA -0.084 4.313 4.350 0.079 0.000 0.191 22 E C 0.762 177.302 176.600 -0.099 0.000 0.982 22 E CA 1.060 57.402 56.400 -0.096 0.000 0.809 22 E CB -0.259 29.398 29.700 -0.070 0.000 0.756 22 E HN 0.527 nan 8.360 nan 0.000 0.459 23 N N 1.072 119.710 118.700 -0.104 0.000 2.449 23 N HA -0.051 4.737 4.740 0.079 0.000 0.191 23 N C -0.526 174.909 175.510 -0.124 0.000 1.161 23 N CA 0.318 53.304 53.050 -0.106 0.000 0.863 23 N CB 0.372 38.798 38.487 -0.102 0.000 0.980 23 N HN -0.011 nan 8.380 nan 0.000 0.458 24 D N -0.216 120.095 120.400 -0.149 0.000 2.809 24 D HA -0.158 4.529 4.640 0.079 0.000 0.234 24 D C -1.202 175.016 176.300 -0.137 0.000 1.111 24 D CA 0.334 54.234 54.000 -0.167 0.000 0.726 24 D CB -1.075 39.687 40.800 -0.063 0.000 1.089 24 D HN -0.050 nan 8.370 nan 0.000 0.436 25 V N 2.220 122.023 119.914 -0.185 0.000 2.384 25 V HA 0.364 4.531 4.120 0.079 0.000 0.287 25 V C 0.143 176.149 176.094 -0.147 0.000 1.020 25 V CA -0.625 61.642 62.300 -0.055 0.000 0.850 25 V CB 1.258 33.060 31.823 -0.035 0.000 0.987 25 V HN 0.054 nan 8.190 nan 0.000 0.436 26 Y N 2.679 123.017 120.300 0.064 0.000 2.299 26 Y HA 0.521 5.118 4.550 0.079 0.000 0.326 26 Y C 0.917 176.864 175.900 0.078 0.000 1.164 26 Y CA -0.031 58.053 58.100 -0.028 0.000 1.234 26 Y CB 1.480 39.926 38.460 -0.022 0.000 1.219 26 Y HN 0.515 nan 8.280 nan 0.000 0.497 27 T N 4.857 119.510 114.554 0.165 0.000 2.893 27 T HA 0.596 4.994 4.350 0.079 0.000 0.293 27 T C -1.461 173.430 174.700 0.319 0.000 1.027 27 T CA -0.687 61.517 62.100 0.173 0.000 0.988 27 T CB 0.783 69.686 68.868 0.057 0.000 1.043 27 T HN 0.416 nan 8.240 nan 0.000 0.461 28 F N 0.039 120.142 119.950 0.254 0.000 2.588 28 F HA 0.789 5.363 4.527 0.077 0.000 0.314 28 F C -0.840 175.059 175.800 0.164 0.000 1.134 28 F CA -1.131 57.046 58.000 0.294 0.000 0.961 28 F CB 1.209 40.523 39.000 0.524 0.000 1.239 28 F HN 0.374 nan 8.300 nan 0.000 0.448 29 E N 2.674 123.024 120.200 0.250 0.000 2.191 29 E HA 0.598 4.996 4.350 0.079 0.000 0.278 29 E C -1.213 175.510 176.600 0.205 0.000 0.972 29 E CA -1.154 55.306 56.400 0.099 0.000 0.804 29 E CB 2.495 32.239 29.700 0.075 0.000 1.110 29 E HN 0.575 nan 8.360 nan 0.000 0.394 30 V N 4.867 124.838 119.914 0.094 0.000 2.350 30 V HA 0.121 4.288 4.120 0.079 0.000 0.276 30 V C 0.201 176.339 176.094 0.073 0.000 1.028 30 V CA -0.258 62.111 62.300 0.115 0.000 0.860 30 V CB 0.618 32.477 31.823 0.061 0.000 0.990 30 V HN 0.807 nan 8.190 nan 0.000 0.453 31 D N 4.763 125.234 120.400 0.119 0.000 3.955 31 D HA -0.216 4.471 4.640 0.079 0.000 0.142 31 D C 1.246 177.636 176.300 0.150 0.000 0.877 31 D CA 1.860 55.948 54.000 0.148 0.000 1.100 31 D CB -1.065 39.880 40.800 0.241 0.000 0.533 31 D HN 0.840 nan 8.370 nan 0.000 0.546 32 G N -0.533 108.404 108.800 0.229 0.000 3.443 32 G HA2 0.137 4.144 3.960 0.079 0.000 0.252 32 G HA3 0.137 4.144 3.960 0.079 0.000 0.252 32 G C 0.561 175.582 174.900 0.202 0.000 1.015 32 G CA 0.636 45.834 45.100 0.163 0.000 0.891 32 G HN 0.665 nan 8.290 nan 0.000 0.510 33 H N -0.809 118.259 119.070 -0.003 0.000 3.058 33 H HA 0.393 4.996 4.556 0.079 0.000 0.266 33 H C -0.087 175.218 175.328 -0.038 0.000 1.135 33 H CA -0.762 55.274 56.048 -0.019 0.000 1.174 33 H CB 0.248 29.997 29.762 -0.022 0.000 1.581 33 H HN 0.184 nan 8.280 nan 0.000 0.553 34 I N 2.591 122.954 120.570 -0.344 0.000 2.382 34 I HA 0.240 4.458 4.170 0.079 0.000 0.286 34 I C -0.572 175.406 176.117 -0.232 0.000 1.002 34 I CA -0.463 60.630 61.300 -0.345 0.000 1.135 34 I CB 1.988 39.723 38.000 -0.442 0.000 1.288 34 I HN -0.027 nan 8.210 nan 0.000 0.448 35 Q N 5.405 125.074 119.800 -0.218 0.000 2.322 35 Q HA 0.599 4.986 4.340 0.079 0.000 0.265 35 Q C -1.193 174.630 176.000 -0.295 0.000 0.985 35 Q CA -0.699 54.970 55.803 -0.222 0.000 0.849 35 Q CB 3.236 31.908 28.738 -0.110 0.000 1.274 35 Q HN 0.398 nan 8.270 nan 0.000 0.449 36 V N 4.396 124.003 119.914 -0.510 0.000 2.487 36 V HA 0.439 4.606 4.120 0.079 0.000 0.298 36 V C -0.330 175.646 176.094 -0.196 0.000 1.028 36 V CA -0.689 61.350 62.300 -0.434 0.000 0.860 36 V CB 1.611 32.925 31.823 -0.847 0.000 0.991 36 V HN 0.643 nan 8.190 nan 0.000 0.427 37 L N 5.526 126.785 121.223 0.061 0.000 2.322 37 L HA 0.651 5.038 4.340 0.079 0.000 0.279 37 L C -1.060 175.939 176.870 0.215 0.000 1.036 37 L CA -0.644 54.301 54.840 0.176 0.000 0.807 37 L CB 1.807 44.017 42.059 0.251 0.000 1.226 37 L HN 0.470 nan 8.230 nan 0.000 0.433 38 I N 2.408 123.157 120.570 0.298 0.000 2.468 38 I HA 0.601 4.819 4.170 0.079 0.000 0.284 38 I C -0.113 176.277 176.117 0.455 0.000 1.038 38 I CA 0.030 61.554 61.300 0.374 0.000 1.083 38 I CB 1.834 40.133 38.000 0.499 0.000 1.223 38 I HN 0.619 nan 8.210 nan 0.000 0.443 39 A N 4.090 127.042 122.820 0.219 0.000 2.430 39 A HA 0.875 5.242 4.320 0.079 0.000 0.300 39 A C -1.094 176.173 177.584 -0.529 0.000 1.124 39 A CA -0.698 51.286 52.037 -0.088 0.000 0.766 39 A CB 1.797 20.671 19.000 -0.209 0.000 1.328 39 A HN 0.796 nan 8.150 nan 0.000 0.424 40 C N 0.608 119.363 119.300 -0.908 0.000 2.379 40 C HA 0.863 5.370 4.460 0.079 0.000 0.323 40 C C -1.495 173.153 174.990 -0.571 0.000 1.262 40 C CA -0.740 57.799 59.018 -0.797 0.000 1.581 40 C CB -0.745 26.334 27.740 -1.102 0.000 2.221 40 C HN 0.638 nan 8.230 nan 0.000 0.497 41 Y N 4.768 124.995 120.300 -0.121 0.000 2.429 41 Y HA 0.463 5.060 4.550 0.079 0.000 0.342 41 Y C 1.138 177.055 175.900 0.028 0.000 1.004 41 Y CA -0.035 57.980 58.100 -0.141 0.000 1.075 41 Y CB 0.751 39.109 38.460 -0.170 0.000 1.214 41 Y HN 0.850 nan 8.280 nan 0.000 0.455 42 H N 2.234 121.425 119.070 0.201 0.000 2.822 42 H HA -0.266 4.337 4.556 0.078 0.000 0.295 42 H C 0.329 175.722 175.328 0.107 0.000 1.151 42 H CA 1.089 57.234 56.048 0.161 0.000 1.151 42 H CB -1.440 28.461 29.762 0.232 0.000 1.343 42 H HN 0.963 nan 8.280 nan 0.000 0.382 43 Q N -2.120 117.752 119.800 0.120 0.000 2.468 43 Q HA -0.317 4.070 4.340 0.079 0.000 0.256 43 Q C 1.097 177.112 176.000 0.026 0.000 0.984 43 Q CA 1.690 57.528 55.803 0.059 0.000 1.110 43 Q CB -0.783 27.992 28.738 0.061 0.000 1.527 43 Q HN 0.758 nan 8.270 nan 0.000 0.535 44 Q N -2.140 117.677 119.800 0.028 0.000 2.427 44 Q HA 0.077 4.464 4.340 0.079 0.000 0.249 44 Q C -0.509 175.308 176.000 -0.305 0.000 0.783 44 Q CA 0.150 55.834 55.803 -0.198 0.000 0.978 44 Q CB 0.690 29.208 28.738 -0.366 0.000 1.273 44 Q HN 0.329 nan 8.270 nan 0.000 0.524 45 W N 1.830 123.185 121.300 0.091 0.000 2.433 45 W HA 0.498 5.203 4.660 0.075 0.000 0.315 45 W C -0.444 176.131 176.519 0.092 0.000 1.087 45 W CA -0.585 56.827 57.345 0.113 0.000 1.205 45 W CB 1.144 30.688 29.460 0.141 0.000 1.288 45 W HN -0.269 nan 8.180 nan 0.000 0.504 46 V N 4.588 124.721 119.914 0.366 0.000 2.364 46 V HA 0.244 4.411 4.120 0.079 0.000 0.272 46 V C 0.095 176.493 176.094 0.507 0.000 1.036 46 V CA -0.898 61.599 62.300 0.328 0.000 0.880 46 V CB 0.736 32.859 31.823 0.500 0.000 0.991 46 V HN 0.399 nan 8.190 nan 0.000 0.460 47 Q N 4.375 124.381 119.800 0.344 0.000 2.282 47 Q HA 0.620 5.007 4.340 0.079 0.000 0.260 47 Q C -0.944 175.143 176.000 0.144 0.000 0.964 47 Q CA -0.385 55.601 55.803 0.304 0.000 0.880 47 Q CB 2.643 31.560 28.738 0.299 0.000 1.286 47 Q HN 0.627 nan 8.270 nan 0.000 0.445 48 L N 2.680 123.897 121.223 -0.010 0.000 2.334 48 L HA 0.605 4.992 4.340 0.079 0.000 0.276 48 L C -0.776 176.115 176.870 0.035 0.000 1.014 48 L CA -0.824 53.833 54.840 -0.305 0.000 0.815 48 L CB 1.240 42.576 42.059 -1.205 0.000 1.268 48 L HN 0.492 nan 8.230 nan 0.000 0.428 49 F N 1.922 121.869 119.950 -0.005 0.000 2.596 49 F HA 0.625 5.199 4.527 0.078 0.000 0.311 49 F C -0.635 175.289 175.800 0.206 0.000 1.116 49 F CA -0.268 57.843 58.000 0.184 0.000 0.957 49 F CB 2.137 41.209 39.000 0.120 0.000 1.250 49 F HN 0.358 nan 8.300 nan 0.000 0.444 50 S N 3.777 119.185 115.700 -0.486 0.000 2.535 50 S HA 0.423 4.940 4.470 0.079 0.000 0.272 50 S C -1.584 172.656 174.600 -0.600 0.000 1.149 50 S CA -0.718 57.221 58.200 -0.434 0.000 0.888 50 S CB 1.307 64.373 63.200 -0.224 0.000 1.110 50 S HN 0.723 nan 8.310 nan 0.000 0.463 51 E N 2.334 122.280 120.200 -0.424 0.000 2.343 51 E HA 0.265 4.662 4.350 0.079 0.000 0.269 51 E C -0.058 176.413 176.600 -0.215 0.000 1.047 51 E CA -0.585 55.638 56.400 -0.295 0.000 0.874 51 E CB 0.700 30.306 29.700 -0.157 0.000 1.033 51 E HN 0.346 nan 8.360 nan 0.000 0.409 52 L N 1.721 122.847 121.223 -0.162 0.000 2.616 52 L HA 0.212 4.599 4.340 0.079 0.000 0.229 52 L C 1.178 178.003 176.870 -0.075 0.000 1.110 52 L CA 1.153 55.917 54.840 -0.128 0.000 0.884 52 L CB -0.942 41.045 42.059 -0.121 0.000 1.115 52 L HN 0.941 nan 8.230 nan 0.000 0.481 53 G N 0.498 109.265 108.800 -0.055 0.000 2.866 53 G HA2 -0.189 3.819 3.960 0.079 0.000 0.274 53 G HA3 -0.189 3.819 3.960 0.079 0.000 0.274 53 G C 0.385 175.273 174.900 -0.020 0.000 1.413 53 G CA 0.344 45.427 45.100 -0.029 0.000 0.997 53 G HN 0.670 nan 8.290 nan 0.000 0.559 54 A N 0.392 123.201 122.820 -0.018 0.000 3.234 54 A HA 0.628 4.996 4.320 0.079 0.000 0.247 54 A C -0.216 177.358 177.584 -0.016 0.000 0.938 54 A CA 1.149 53.178 52.037 -0.013 0.000 1.039 54 A CB 0.137 19.132 19.000 -0.008 0.000 1.197 54 A HN 0.881 nan 8.150 nan 0.000 0.498 55 D N -0.092 120.293 120.400 -0.024 0.000 2.369 55 D HA 0.206 4.893 4.640 0.079 0.000 0.241 55 D C 0.403 176.691 176.300 -0.020 0.000 1.271 55 D CA -0.083 53.901 54.000 -0.027 0.000 0.942 55 D CB 0.456 41.230 40.800 -0.042 0.000 1.129 55 D HN 0.279 nan 8.370 nan 0.000 0.476 56 L N 2.909 124.119 121.223 -0.021 0.000 2.536 56 L HA 0.243 4.630 4.340 0.079 0.000 0.282 56 L C -1.534 175.327 176.870 -0.016 0.000 1.147 56 L CA -0.895 53.935 54.840 -0.017 0.000 0.936 56 L CB 0.336 42.384 42.059 -0.018 0.000 1.279 56 L HN 0.373 nan 8.230 nan 0.000 0.461 57 P HA -0.098 nan 4.420 nan 0.000 0.229 57 P C 0.104 177.400 177.300 -0.007 0.000 1.150 57 P CA 0.717 63.813 63.100 -0.006 0.000 0.765 57 P CB -0.222 31.479 31.700 0.001 0.000 0.783 58 T N 1.205 115.753 114.554 -0.011 0.000 3.414 58 T HA 0.192 4.589 4.350 0.079 0.000 0.304 58 T C 0.015 174.704 174.700 -0.019 0.000 1.241 58 T CA 0.017 62.110 62.100 -0.012 0.000 1.076 58 T CB -1.025 67.835 68.868 -0.012 0.000 1.134 58 T HN 0.097 nan 8.240 nan 0.000 0.759 59 N N 1.362 120.050 118.700 -0.021 0.000 2.399 59 N HA 0.236 5.023 4.740 0.079 0.000 0.280 59 N C 0.369 175.859 175.510 -0.034 0.000 1.008 59 N CA -0.662 52.369 53.050 -0.031 0.000 0.894 59 N CB 1.258 39.724 38.487 -0.036 0.000 1.273 59 N HN 0.079 nan 8.380 nan 0.000 0.486 60 D N 2.020 122.394 120.400 -0.044 0.000 2.263 60 D HA -0.127 4.560 4.640 0.079 0.000 0.208 60 D C -0.322 175.941 176.300 -0.061 0.000 0.971 60 D CA 0.878 54.847 54.000 -0.052 0.000 0.867 60 D CB -0.407 40.353 40.800 -0.066 0.000 0.929 60 D HN 0.712 nan 8.370 nan 0.000 0.492 61 N N -0.269 118.390 118.700 -0.069 0.000 2.688 61 N HA -0.174 4.614 4.740 0.079 0.000 0.258 61 N C -0.854 174.598 175.510 -0.096 0.000 1.016 61 N CA -0.038 52.964 53.050 -0.080 0.000 0.747 61 N CB -0.828 37.625 38.487 -0.057 0.000 0.895 61 N HN 0.249 nan 8.380 nan 0.000 0.543 62 L N 0.661 121.793 121.223 -0.152 0.000 2.352 62 L HA 0.631 5.018 4.340 0.079 0.000 0.269 62 L C 0.845 177.555 176.870 -0.267 0.000 1.034 62 L CA -1.178 53.499 54.840 -0.271 0.000 0.806 62 L CB 0.512 42.349 42.059 -0.369 0.000 1.244 62 L HN 0.099 nan 8.230 nan 0.000 0.447 63 F N -0.854 119.007 119.950 -0.149 0.000 2.368 63 F HA 0.782 5.336 4.527 0.046 0.000 0.315 63 F C 1.016 176.625 175.800 -0.319 0.000 1.145 63 F CA -0.192 57.629 58.000 -0.298 0.000 1.095 63 F CB 0.484 39.332 39.000 -0.252 0.000 1.286 63 F HN 0.627 nan 8.300 nan 0.000 0.530 64 G N -0.112 108.491 108.800 -0.329 0.000 2.491 64 G HA2 -0.281 3.727 3.960 0.079 0.000 0.203 64 G HA3 -0.281 3.727 3.960 0.079 0.000 0.203 64 G C 1.029 175.789 174.900 -0.234 0.000 1.052 64 G CA 0.207 45.242 45.100 -0.109 0.000 0.675 64 G HN 0.768 nan 8.290 nan 0.000 0.504 65 E N 0.207 120.202 120.200 -0.342 0.000 2.072 65 E HA -0.009 4.388 4.350 0.079 0.000 0.191 65 E C 0.574 176.759 176.600 -0.691 0.000 0.985 65 E CA 0.908 57.044 56.400 -0.440 0.000 0.801 65 E CB 0.030 29.478 29.700 -0.420 0.000 0.750 65 E HN 0.687 nan 8.360 nan 0.000 0.452 66 H N -2.505 116.267 119.070 -0.497 0.000 2.928 66 H HA 0.205 4.814 4.556 0.089 0.000 0.371 66 H C -1.444 173.451 175.328 -0.722 0.000 1.186 66 H CA -0.753 55.011 56.048 -0.473 0.000 1.134 66 H CB 0.828 30.205 29.762 -0.642 0.000 1.824 66 H HN 0.028 nan 8.280 nan 0.000 0.554 67 W N 3.064 124.413 121.300 0.081 0.000 2.543 67 W HA 0.311 4.982 4.660 0.017 0.000 0.318 67 W C -2.157 174.328 176.519 -0.057 0.000 1.002 67 W CA -1.399 55.956 57.345 0.018 0.000 1.302 67 W CB 1.083 30.545 29.460 0.002 0.000 1.299 67 W HN 0.379 nan 8.180 nan 0.000 0.424 68 P HA 0.392 nan 4.420 nan 0.000 0.275 68 P C -0.163 177.114 177.300 -0.039 0.000 1.266 68 P CA -0.373 62.754 63.100 0.044 0.000 0.793 68 P CB 0.762 32.477 31.700 0.024 0.000 1.074 69 A N 0.866 123.614 122.820 -0.119 0.000 2.445 69 A HA 0.193 4.561 4.320 0.079 0.000 0.242 69 A C 0.012 177.592 177.584 -0.006 0.000 1.075 69 A CA -0.073 51.856 52.037 -0.180 0.000 0.777 69 A CB -0.512 18.378 19.000 -0.184 0.000 1.013 69 A HN 0.567 nan 8.150 nan 0.000 0.493 70 H N 1.069 120.114 119.070 -0.041 0.000 2.597 70 H HA 0.433 5.041 4.556 0.087 0.000 0.303 70 H C -0.482 174.693 175.328 -0.254 0.000 1.057 70 H CA -0.634 55.371 56.048 -0.071 0.000 1.261 70 H CB 0.752 30.447 29.762 -0.112 0.000 1.397 70 H HN 0.286 nan 8.280 nan 0.000 0.461 71 V N 3.811 123.449 119.914 -0.460 0.000 2.472 71 V HA 0.202 4.370 4.120 0.079 0.000 0.290 71 V C 0.414 176.176 176.094 -0.552 0.000 1.037 71 V CA -0.794 61.082 62.300 -0.707 0.000 0.908 71 V CB 1.935 32.856 31.823 -1.503 0.000 0.985 71 V HN 0.668 nan 8.190 nan 0.000 0.454 72 Q N 1.995 121.641 119.800 -0.258 0.000 2.314 72 Q HA 0.630 5.017 4.340 0.079 0.000 0.259 72 Q C -0.038 175.970 176.000 0.014 0.000 0.951 72 Q CA -0.255 55.485 55.803 -0.105 0.000 0.909 72 Q CB 1.628 30.325 28.738 -0.068 0.000 1.236 72 Q HN 0.978 nan 8.270 nan 0.000 0.444 73 G N 2.752 111.638 108.800 0.144 0.000 2.788 73 G HA2 0.577 4.584 3.960 0.079 0.000 0.293 73 G HA3 0.577 4.584 3.960 0.079 0.000 0.293 73 G C -1.175 173.827 174.900 0.170 0.000 1.305 73 G CA -0.764 44.479 45.100 0.238 0.000 1.005 73 G HN 0.575 nan 8.290 nan 0.000 0.496 74 R N -0.220 120.372 120.500 0.152 0.000 2.337 74 R HA 0.424 4.812 4.340 0.079 0.000 0.319 74 R C -1.586 174.784 176.300 0.117 0.000 0.954 74 R CA -0.635 55.531 56.100 0.109 0.000 0.840 74 R CB 1.722 32.066 30.300 0.073 0.000 1.164 74 R HN 0.270 nan 8.270 nan 0.000 0.472 75 L N 3.342 124.642 121.223 0.129 0.000 2.343 75 L HA 0.324 4.711 4.340 0.079 0.000 0.278 75 L C -0.481 176.443 176.870 0.090 0.000 0.996 75 L CA 0.161 55.074 54.840 0.122 0.000 0.831 75 L CB 1.374 43.553 42.059 0.200 0.000 1.232 75 L HN 0.654 nan 8.230 nan 0.000 0.413 76 D N 3.964 124.400 120.400 0.059 0.000 2.907 76 D HA -0.163 4.525 4.640 0.079 0.000 0.226 76 D C 1.212 177.536 176.300 0.040 0.000 1.141 76 D CA 1.855 55.881 54.000 0.044 0.000 0.779 76 D CB -0.975 39.854 40.800 0.049 0.000 1.095 76 D HN 1.289 nan 8.370 nan 0.000 0.430 77 G N -0.291 108.535 108.800 0.042 0.000 2.257 77 G HA2 -0.417 3.590 3.960 0.079 0.000 0.267 77 G HA3 -0.417 3.590 3.960 0.079 0.000 0.267 77 G C 0.451 175.374 174.900 0.037 0.000 0.984 77 G CA 0.989 46.110 45.100 0.035 0.000 0.626 77 G HN 0.686 nan 8.290 nan 0.000 0.540 78 K N 1.540 121.968 120.400 0.046 0.000 2.234 78 K HA 0.500 4.867 4.320 0.079 0.000 0.282 78 K C -2.466 174.164 176.600 0.050 0.000 1.039 78 K CA -2.168 54.144 56.287 0.041 0.000 0.928 78 K CB 1.106 33.632 32.500 0.042 0.000 1.039 78 K HN -0.018 nan 8.250 nan 0.000 0.470 79 P HA -0.037 nan 4.420 nan 0.000 0.263 79 P C -1.046 176.246 177.300 -0.014 0.000 1.195 79 P CA 0.081 63.189 63.100 0.012 0.000 0.762 79 P CB 0.294 31.985 31.700 -0.014 0.000 0.799 80 I N 1.300 121.879 120.570 0.015 0.000 3.042 80 I HA 0.741 4.958 4.170 0.079 0.000 0.310 80 I C -1.411 174.692 176.117 -0.023 0.000 1.117 80 I CA -1.331 59.926 61.300 -0.071 0.000 1.003 80 I CB 1.574 39.581 38.000 0.012 0.000 1.228 80 I HN -0.002 nan 8.210 nan 0.000 0.443 81 L N 4.363 125.526 121.223 -0.100 0.000 2.386 81 L HA 0.791 5.179 4.340 0.079 0.000 0.271 81 L C -1.538 175.553 176.870 0.368 0.000 0.993 81 L CA -0.195 54.640 54.840 -0.008 0.000 0.819 81 L CB 1.761 43.662 42.059 -0.264 0.000 1.294 81 L HN 0.878 nan 8.230 nan 0.000 0.414 82 W N 2.787 124.293 121.300 0.342 0.000 3.118 82 W HA 0.797 5.508 4.660 0.086 0.000 0.328 82 W C -1.652 175.041 176.519 0.290 0.000 1.239 82 W CA -0.979 56.564 57.345 0.329 0.000 1.176 82 W CB 1.452 31.098 29.460 0.310 0.000 1.433 82 W HN 0.624 nan 8.180 nan 0.000 0.562 83 S N 1.024 117.023 115.700 0.499 0.000 2.541 83 S HA 0.484 5.001 4.470 0.079 0.000 0.271 83 S C -1.251 173.832 174.600 0.805 0.000 1.133 83 S CA -0.519 58.036 58.200 0.591 0.000 0.876 83 S CB 1.953 65.488 63.200 0.560 0.000 1.105 83 S HN 0.552 nan 8.310 nan 0.000 0.470 84 Q N 2.317 122.596 119.800 0.799 0.000 2.416 84 Q HA 0.705 5.092 4.340 0.079 0.000 0.281 84 Q C -1.555 174.710 176.000 0.442 0.000 1.067 84 Q CA -0.862 55.357 55.803 0.693 0.000 0.809 84 Q CB 2.013 31.046 28.738 0.492 0.000 1.418 84 Q HN 0.624 nan 8.270 nan 0.000 0.411 85 Q N 0.859 120.896 119.800 0.395 0.000 2.472 85 Q HA 0.379 4.766 4.340 0.079 0.000 0.281 85 Q C -1.427 174.664 176.000 0.152 0.000 0.997 85 Q CA -0.510 55.356 55.803 0.105 0.000 0.828 85 Q CB 2.502 30.922 28.738 -0.529 0.000 1.443 85 Q HN 0.935 nan 8.270 nan 0.000 0.390 86 S N 1.650 117.260 115.700 -0.150 0.000 2.592 86 S HA 0.232 4.750 4.470 0.079 0.000 0.271 86 S C 0.926 175.396 174.600 -0.217 0.000 1.326 86 S CA -0.546 57.353 58.200 -0.501 0.000 1.024 86 S CB 0.693 63.475 63.200 -0.696 0.000 0.921 86 S HN 0.753 nan 8.310 nan 0.000 0.527 87 L N 1.843 122.947 121.223 -0.199 0.000 2.072 87 L HA 0.053 4.440 4.340 0.079 0.000 0.205 87 L C 0.430 177.263 176.870 -0.062 0.000 1.079 87 L CA 0.402 55.213 54.840 -0.049 0.000 0.752 87 L CB -0.211 41.835 42.059 -0.022 0.000 0.906 87 L HN 0.611 nan 8.230 nan 0.000 0.436 88 V N 1.357 121.197 119.914 -0.123 0.000 2.583 88 V HA 0.033 4.201 4.120 0.079 0.000 0.302 88 V C 1.388 177.438 176.094 -0.074 0.000 1.033 88 V CA 1.172 63.415 62.300 -0.095 0.000 1.194 88 V CB -0.319 31.429 31.823 -0.124 0.000 0.879 88 V HN 0.686 nan 8.190 nan 0.000 0.482 89 G N 3.863 112.637 108.800 -0.043 0.000 2.179 89 G HA2 -0.257 3.751 3.960 0.079 0.000 0.260 89 G HA3 -0.257 3.751 3.960 0.079 0.000 0.260 89 G C 0.173 175.061 174.900 -0.020 0.000 0.977 89 G CA 0.170 45.249 45.100 -0.034 0.000 0.641 89 G HN 0.657 nan 8.290 nan 0.000 0.533 90 L N 2.648 123.866 121.223 -0.009 0.000 2.385 90 L HA 0.338 4.725 4.340 0.079 0.000 0.281 90 L C 0.270 177.162 176.870 0.038 0.000 1.106 90 L CA -0.383 54.470 54.840 0.022 0.000 0.856 90 L CB 0.231 42.326 42.059 0.060 0.000 1.186 90 L HN 0.422 nan 8.230 nan 0.000 0.453 91 D N 3.795 124.216 120.400 0.034 0.000 2.326 91 D HA 0.048 4.735 4.640 0.079 0.000 0.251 91 D C 1.163 177.486 176.300 0.038 0.000 1.023 91 D CA -0.723 53.294 54.000 0.029 0.000 0.966 91 D CB 2.121 42.931 40.800 0.016 0.000 1.156 91 D HN 0.472 nan 8.370 nan 0.000 0.494 92 I N 0.076 120.657 120.570 0.018 0.000 2.335 92 I HA -0.309 3.909 4.170 0.079 0.000 0.251 92 I C 0.868 176.991 176.117 0.009 0.000 1.129 92 I CA 1.536 62.839 61.300 0.003 0.000 1.402 92 I CB 0.039 38.026 38.000 -0.021 0.000 1.069 92 I HN 0.298 nan 8.210 nan 0.000 0.424 93 D N 0.369 120.779 120.400 0.016 0.000 2.117 93 D HA -0.197 4.490 4.640 0.079 0.000 0.198 93 D C 2.179 178.512 176.300 0.054 0.000 0.982 93 D CA 0.822 54.836 54.000 0.023 0.000 0.828 93 D CB 0.009 40.820 40.800 0.018 0.000 0.967 93 D HN 0.224 nan 8.370 nan 0.000 0.464 94 E N 0.028 120.269 120.200 0.068 0.000 2.106 94 E HA -0.117 4.280 4.350 0.079 0.000 0.192 94 E C 1.972 178.687 176.600 0.193 0.000 0.984 94 E CA 0.515 56.977 56.400 0.104 0.000 0.806 94 E CB -0.036 29.704 29.700 0.066 0.000 0.750 94 E HN 0.234 nan 8.360 nan 0.000 0.458 95 M N 0.528 120.236 119.600 0.180 0.000 2.080 95 M HA -0.200 4.328 4.480 0.079 0.000 0.260 95 M C 2.261 178.652 176.300 0.152 0.000 1.068 95 M CA 1.557 57.002 55.300 0.241 0.000 1.109 95 M CB -0.930 31.748 32.600 0.130 0.000 1.342 95 M HN 0.151 nan 8.290 nan 0.000 0.405 96 Q N -0.698 119.132 119.800 0.051 0.000 2.050 96 Q HA -0.147 4.241 4.340 0.079 0.000 0.202 96 Q C 1.932 177.967 176.000 0.059 0.000 0.980 96 Q CA 2.084 57.877 55.803 -0.016 0.000 0.840 96 Q CB -0.067 28.644 28.738 -0.045 0.000 0.898 96 Q HN 0.514 nan 8.270 nan 0.000 0.424 97 A N 0.146 123.038 122.820 0.120 0.000 1.902 97 A HA -0.206 4.161 4.320 0.079 0.000 0.217 97 A C 1.709 179.461 177.584 0.280 0.000 1.181 97 A CA 1.365 53.501 52.037 0.165 0.000 0.623 97 A CB -1.276 17.815 19.000 0.152 0.000 0.818 97 A HN 0.774 nan 8.150 nan 0.000 0.443 98 W N 0.669 122.033 121.300 0.106 0.000 2.333 98 W HA -0.151 4.557 4.660 0.079 0.000 0.316 98 W C 1.894 178.517 176.519 0.172 0.000 1.215 98 W CA 1.531 58.969 57.345 0.156 0.000 1.278 98 W CB -0.919 28.620 29.460 0.132 0.000 1.154 98 W HN 0.265 nan 8.180 nan 0.000 0.486 99 L N 0.375 121.669 121.223 0.118 0.000 1.970 99 L HA -0.269 4.118 4.340 0.079 0.000 0.212 99 L C 2.571 179.514 176.870 0.121 0.000 1.071 99 L CA 2.227 57.074 54.840 0.012 0.000 0.751 99 L CB -0.894 41.117 42.059 -0.080 0.000 0.889 99 L HN 0.022 nan 8.230 nan 0.000 0.432 100 E N -0.555 119.701 120.200 0.094 0.000 2.086 100 E HA -0.324 4.074 4.350 0.079 0.000 0.200 100 E C 2.254 178.939 176.600 0.142 0.000 1.012 100 E CA 1.504 57.960 56.400 0.094 0.000 0.812 100 E CB -0.191 29.555 29.700 0.076 0.000 0.743 100 E HN 0.324 nan 8.360 nan 0.000 0.453 101 R N -0.080 120.549 120.500 0.215 0.000 2.081 101 R HA -0.173 4.215 4.340 0.079 0.000 0.235 101 R C 2.217 178.668 176.300 0.253 0.000 1.131 101 R CA 1.304 57.578 56.100 0.289 0.000 0.960 101 R CB -0.239 30.315 30.300 0.424 0.000 0.856 101 R HN 0.154 nan 8.270 nan 0.000 0.436 102 F N 0.948 120.878 119.950 -0.034 0.000 2.163 102 F HA -0.126 4.446 4.527 0.075 0.000 0.297 102 F C 1.952 177.620 175.800 -0.221 0.000 1.094 102 F CA 0.935 58.715 58.000 -0.366 0.000 1.290 102 F CB -0.105 38.635 39.000 -0.434 0.000 1.017 102 F HN -0.055 nan 8.300 nan 0.000 0.483 103 I N 0.418 120.998 120.570 0.017 0.000 2.163 103 I HA -0.320 3.898 4.170 0.079 0.000 0.243 103 I C 2.354 178.416 176.117 -0.092 0.000 1.085 103 I CA 1.594 62.874 61.300 -0.034 0.000 1.347 103 I CB -1.435 36.625 38.000 0.100 0.000 1.044 103 I HN 0.199 nan 8.210 nan 0.000 0.408 104 D N 0.738 121.127 120.400 -0.019 0.000 2.106 104 D HA -0.254 4.434 4.640 0.079 0.000 0.191 104 D C 1.835 178.111 176.300 -0.039 0.000 0.997 104 D CA 1.708 55.710 54.000 0.004 0.000 0.834 104 D CB -0.096 40.748 40.800 0.072 0.000 0.956 104 D HN 0.267 nan 8.370 nan 0.000 0.448 105 D N 0.079 120.432 120.400 -0.079 0.000 2.149 105 D HA -0.123 4.565 4.640 0.079 0.000 0.198 105 D C 2.380 178.545 176.300 -0.225 0.000 0.990 105 D CA 0.574 54.506 54.000 -0.114 0.000 0.839 105 D CB -0.300 40.403 40.800 -0.162 0.000 0.948 105 D HN 0.323 nan 8.370 nan 0.000 0.460 106 I N 0.614 120.966 120.570 -0.364 0.000 2.113 106 I HA -0.241 3.976 4.170 0.079 0.000 0.238 106 I C 2.428 178.427 176.117 -0.198 0.000 1.070 106 I CA 1.150 62.231 61.300 -0.364 0.000 1.332 106 I CB -0.350 37.384 38.000 -0.444 0.000 1.044 106 I HN 0.040 nan 8.210 nan 0.000 0.402 107 E N 0.496 120.612 120.200 -0.140 0.000 2.049 107 E HA -0.358 4.040 4.350 0.079 0.000 0.198 107 E C 2.167 178.752 176.600 -0.025 0.000 1.007 107 E CA 1.681 58.054 56.400 -0.046 0.000 0.809 107 E CB -0.314 29.384 29.700 -0.003 0.000 0.749 107 E HN 0.503 nan 8.360 nan 0.000 0.450 108 Q N 0.619 120.401 119.800 -0.030 0.000 2.234 108 Q HA -0.203 4.185 4.340 0.079 0.000 0.206 108 Q C 1.984 177.968 176.000 -0.026 0.000 0.980 108 Q CA 1.285 57.079 55.803 -0.014 0.000 0.869 108 Q CB 0.138 28.877 28.738 0.001 0.000 0.912 108 Q HN 0.184 nan 8.270 nan 0.000 0.436 109 R N 0.046 120.513 120.500 -0.055 0.000 2.090 109 R HA 0.085 4.472 4.340 0.079 0.000 0.219 109 R C 1.194 177.466 176.300 -0.048 0.000 1.100 109 R CA 0.332 56.397 56.100 -0.059 0.000 0.991 109 R CB -0.019 30.223 30.300 -0.096 0.000 0.893 109 R HN 0.040 nan 8.270 nan 0.000 0.443 110 K N 0.000 120.371 120.400 -0.048 0.000 2.780 110 K HA 0.000 4.367 4.320 0.079 0.000 0.191 110 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 110 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543