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 2bh1_1_Y DATA FIRST_RESID 14 DATA SEQUENCE IRRLPFSFAN RFKLVLDWNE DFSQASIYYL APLSMEALVE TKRVVKHAFQ DATA SEQUENCE LIELSQAEFE SKLTQVYQ 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.212 176.117 0.158 0.000 1.063 14 I CA 0.000 61.369 61.300 0.114 0.000 1.566 14 I CB 0.000 38.040 38.000 0.067 0.000 1.214 15 R N 2.057 122.557 120.500 0.001 0.000 2.097 15 R HA 0.033 4.373 4.340 -0.001 0.000 0.236 15 R C 0.786 177.235 176.300 0.250 0.000 1.135 15 R CA 2.857 58.945 56.100 -0.019 0.000 0.934 15 R CB -0.021 30.225 30.300 -0.090 0.000 0.846 15 R HN 0.847 nan 8.270 nan 0.000 0.431 16 R N -1.935 118.680 120.500 0.191 0.000 2.733 16 R HA 0.321 4.660 4.340 -0.001 0.000 0.272 16 R C -1.238 175.201 176.300 0.231 0.000 1.029 16 R CA -1.079 55.154 56.100 0.221 0.000 0.888 16 R CB 0.442 30.808 30.300 0.109 0.000 1.251 16 R HN -0.054 nan 8.270 nan 0.000 0.464 17 L N 1.155 122.557 121.223 0.299 0.000 2.464 17 L HA 0.388 4.727 4.340 -0.001 0.000 0.264 17 L C -1.996 175.089 176.870 0.359 0.000 1.199 17 L CA -2.003 53.006 54.840 0.282 0.000 0.818 17 L CB -0.413 41.867 42.059 0.367 0.000 1.102 17 L HN 0.581 nan 8.230 nan 0.000 0.473 18 P HA -0.003 nan 4.420 nan 0.000 0.268 18 P C 0.560 177.968 177.300 0.181 0.000 1.204 18 P CA -0.077 63.158 63.100 0.225 0.000 0.768 18 P CB 0.271 32.062 31.700 0.152 0.000 0.842 19 F N 2.884 122.766 119.950 -0.114 0.000 2.161 19 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 19 F C 2.305 177.974 175.800 -0.217 0.000 1.089 19 F CA 2.071 59.747 58.000 -0.541 0.000 1.282 19 F CB -0.511 38.145 39.000 -0.573 0.000 1.010 19 F HN 0.234 nan 8.300 nan 0.000 0.485 20 S N -0.397 115.228 115.700 -0.126 0.000 2.383 20 S HA -0.216 4.253 4.470 -0.001 0.000 0.227 20 S C 2.002 176.519 174.600 -0.138 0.000 1.026 20 S CA 1.330 59.430 58.200 -0.166 0.000 0.981 20 S CB -0.837 62.383 63.200 0.034 0.000 0.818 20 S HN 0.524 nan 8.310 nan 0.000 0.472 21 F N 2.165 122.060 119.950 -0.091 0.000 2.084 21 F HA 0.060 4.587 4.527 -0.001 0.000 0.296 21 F C 2.304 178.143 175.800 0.066 0.000 1.111 21 F CA 1.352 59.395 58.000 0.072 0.000 1.224 21 F CB -0.851 38.233 39.000 0.140 0.000 0.991 21 F HN 0.234 nan 8.300 nan 0.000 0.471 22 A N 0.219 123.128 122.820 0.149 0.000 1.940 22 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 22 A C 2.029 179.568 177.584 -0.076 0.000 1.176 22 A CA 2.049 54.143 52.037 0.095 0.000 0.631 22 A CB -1.140 17.968 19.000 0.181 0.000 0.814 22 A HN 0.553 nan 8.150 nan 0.000 0.446 23 N N -0.407 118.050 118.700 -0.406 0.000 2.171 23 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 23 N C 1.886 177.215 175.510 -0.303 0.000 1.021 23 N CA 1.456 54.255 53.050 -0.419 0.000 0.854 23 N CB -0.397 37.573 38.487 -0.861 0.000 0.994 23 N HN 0.515 nan 8.380 nan 0.000 0.426 24 R N -1.075 119.174 120.500 -0.418 0.000 2.075 24 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 24 R C 1.078 176.965 176.300 -0.689 0.000 1.126 24 R CA 1.186 56.934 56.100 -0.588 0.000 0.963 24 R CB -0.199 29.608 30.300 -0.822 0.000 0.858 24 R HN 0.261 nan 8.270 nan 0.000 0.435 25 F N 0.799 120.531 119.950 -0.363 0.000 2.695 25 F HA 0.226 4.752 4.527 -0.001 0.000 0.303 25 F C 0.301 175.932 175.800 -0.282 0.000 1.091 25 F CA -0.358 57.424 58.000 -0.363 0.000 1.300 25 F CB 0.643 39.290 39.000 -0.588 0.000 1.071 25 F HN -0.183 nan 8.300 nan 0.000 0.578 26 K N 1.454 121.784 120.400 -0.117 0.000 3.244 26 K HA -0.168 4.151 4.320 -0.001 0.000 0.270 26 K C -0.935 175.565 176.600 -0.167 0.000 1.016 26 K CA 0.491 56.587 56.287 -0.318 0.000 0.754 26 K CB -2.088 30.035 32.500 -0.628 0.000 1.326 26 K HN 0.369 nan 8.250 nan 0.000 0.465 27 L N -0.116 121.241 121.223 0.225 0.000 2.386 27 L HA 0.611 4.951 4.340 -0.001 0.000 0.271 27 L C -0.140 177.013 176.870 0.472 0.000 0.993 27 L CA -1.196 53.842 54.840 0.331 0.000 0.819 27 L CB 2.428 44.597 42.059 0.184 0.000 1.294 27 L HN -0.152 nan 8.230 nan 0.000 0.414 28 V N 3.548 123.748 119.914 0.475 0.000 2.623 28 V HA 0.343 4.462 4.120 -0.001 0.000 0.304 28 V C -0.710 175.555 176.094 0.286 0.000 1.054 28 V CA -0.546 61.988 62.300 0.389 0.000 0.882 28 V CB 2.454 34.454 31.823 0.295 0.000 1.002 28 V HN 0.455 nan 8.190 nan 0.000 0.424 29 L N 4.815 126.155 121.223 0.197 0.000 2.290 29 L HA 0.658 4.998 4.340 -0.001 0.000 0.284 29 L C -0.360 176.589 176.870 0.131 0.000 1.078 29 L CA 0.878 55.758 54.840 0.067 0.000 0.815 29 L CB 0.908 42.996 42.059 0.049 0.000 1.162 29 L HN 0.700 nan 8.230 nan 0.000 0.435 30 D N 3.256 123.717 120.400 0.102 0.000 2.477 30 D HA 0.465 5.105 4.640 -0.001 0.000 0.234 30 D C -1.735 174.572 176.300 0.012 0.000 1.048 30 D CA -0.136 53.973 54.000 0.183 0.000 0.959 30 D CB 1.523 42.503 40.800 0.299 0.000 1.408 30 D HN 0.455 nan 8.370 nan 0.000 0.496 31 W N 1.192 122.521 121.300 0.049 0.000 2.950 31 W HA 0.281 4.941 4.660 -0.001 0.000 0.340 31 W C 0.479 176.846 176.519 -0.253 0.000 1.139 31 W CA -0.740 56.571 57.345 -0.058 0.000 1.188 31 W CB 0.736 30.215 29.460 0.032 0.000 1.426 31 W HN 0.224 nan 8.180 nan 0.000 0.531 32 N N 1.278 119.974 118.700 -0.006 0.000 2.297 32 N HA -0.078 4.662 4.740 -0.001 0.000 0.232 32 N C 0.911 176.127 175.510 -0.490 0.000 1.311 32 N CA 0.239 53.202 53.050 -0.144 0.000 0.897 32 N CB 0.441 38.903 38.487 -0.041 0.000 1.137 32 N HN 0.716 nan 8.380 nan 0.000 0.449 33 E N -0.331 119.646 120.200 -0.371 0.000 2.268 33 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 33 E C -0.084 176.349 176.600 -0.279 0.000 0.995 33 E CA 1.092 57.236 56.400 -0.428 0.000 0.836 33 E CB -0.270 29.344 29.700 -0.143 0.000 0.763 33 E HN 0.574 nan 8.360 nan 0.000 0.491 34 D N 0.360 120.683 120.400 -0.129 0.000 2.312 34 D HA -0.061 4.578 4.640 -0.001 0.000 0.211 34 D C 0.149 176.557 176.300 0.180 0.000 0.964 34 D CA 0.446 54.478 54.000 0.052 0.000 0.877 34 D CB -0.203 40.636 40.800 0.063 0.000 0.924 34 D HN 0.187 nan 8.370 nan 0.000 0.515 35 F N -0.183 119.838 119.950 0.118 0.000 3.034 35 F HA -0.275 4.251 4.527 -0.001 0.000 0.286 35 F C 1.694 177.616 175.800 0.202 0.000 0.804 35 F CA 0.619 58.681 58.000 0.104 0.000 1.161 35 F CB -2.343 36.513 39.000 -0.240 0.000 1.317 35 F HN -0.000 nan 8.300 nan 0.000 0.453 36 S N -2.067 113.859 115.700 0.376 0.000 2.502 36 S HA 0.162 4.631 4.470 -0.001 0.000 0.215 36 S C 0.478 175.354 174.600 0.459 0.000 1.009 36 S CA -0.094 58.336 58.200 0.384 0.000 0.908 36 S CB 0.305 63.653 63.200 0.245 0.000 0.801 36 S HN 0.503 nan 8.310 nan 0.000 0.505 37 Q N 1.300 121.318 119.800 0.363 0.000 2.341 37 Q HA 0.731 5.070 4.340 -0.001 0.000 0.268 37 Q C -1.193 174.791 176.000 -0.027 0.000 1.013 37 Q CA -0.535 55.389 55.803 0.201 0.000 0.798 37 Q CB 1.942 30.745 28.738 0.108 0.000 1.253 37 Q HN 0.415 nan 8.270 nan 0.000 0.457 38 A N 2.112 124.771 122.820 -0.267 0.000 2.301 38 A HA 0.700 5.019 4.320 -0.001 0.000 0.312 38 A C -0.443 176.936 177.584 -0.341 0.000 1.182 38 A CA -0.448 51.114 52.037 -0.791 0.000 0.826 38 A CB 1.033 19.409 19.000 -1.040 0.000 1.134 38 A HN 0.586 nan 8.150 nan 0.000 0.501 39 S N 1.731 117.192 115.700 -0.399 0.000 2.500 39 S HA 0.603 5.073 4.470 -0.001 0.000 0.301 39 S C -0.624 173.728 174.600 -0.413 0.000 1.092 39 S CA -0.456 57.532 58.200 -0.354 0.000 1.030 39 S CB 1.047 63.974 63.200 -0.454 0.000 1.031 39 S HN 0.527 nan 8.310 nan 0.000 0.483 40 I N 3.429 123.783 120.570 -0.360 0.000 2.355 40 I HA 0.327 4.496 4.170 -0.001 0.000 0.288 40 I C -1.075 174.932 176.117 -0.183 0.000 0.999 40 I CA -0.566 60.575 61.300 -0.266 0.000 1.163 40 I CB 0.678 38.456 38.000 -0.371 0.000 1.316 40 I HN 0.625 nan 8.210 nan 0.000 0.454 41 Y N 7.039 127.434 120.300 0.158 0.000 2.310 41 Y HA 0.451 5.001 4.550 -0.001 0.000 0.326 41 Y C 0.105 176.233 175.900 0.379 0.000 1.151 41 Y CA -0.457 57.782 58.100 0.232 0.000 1.195 41 Y CB 1.135 39.712 38.460 0.194 0.000 1.210 41 Y HN 0.505 nan 8.280 nan 0.000 0.483 42 Y N 1.145 121.610 120.300 0.276 0.000 2.581 42 Y HA 0.694 5.243 4.550 -0.001 0.000 0.345 42 Y C -2.018 173.834 175.900 -0.080 0.000 1.036 42 Y CA -1.655 56.478 58.100 0.055 0.000 1.042 42 Y CB 1.249 39.709 38.460 -0.000 0.000 1.289 42 Y HN 0.497 nan 8.280 nan 0.000 0.471 43 L N 3.661 124.735 121.223 -0.249 0.000 2.307 43 L HA 0.777 5.116 4.340 -0.001 0.000 0.284 43 L C -0.177 176.684 176.870 -0.015 0.000 1.023 43 L CA -0.566 54.110 54.840 -0.274 0.000 0.810 43 L CB 1.189 42.911 42.059 -0.561 0.000 1.231 43 L HN 1.083 nan 8.230 nan 0.000 0.423 44 A N 7.497 130.331 122.820 0.024 0.000 2.425 44 A HA 0.564 4.884 4.320 -0.001 0.000 0.249 44 A C -2.133 175.464 177.584 0.021 0.000 1.084 44 A CA -0.832 51.267 52.037 0.105 0.000 0.781 44 A CB -0.477 18.577 19.000 0.089 0.000 1.019 44 A HN 0.620 nan 8.150 nan 0.000 0.490 45 P HA 0.367 nan 4.420 nan 0.000 0.282 45 P C -0.762 176.558 177.300 0.032 0.000 1.249 45 P CA -0.593 62.532 63.100 0.042 0.000 0.806 45 P CB 0.807 32.514 31.700 0.011 0.000 0.984 46 L N 1.653 122.872 121.223 -0.007 0.000 2.380 46 L HA 0.291 4.631 4.340 -0.001 0.000 0.273 46 L C 0.329 177.135 176.870 -0.107 0.000 1.138 46 L CA 0.253 55.001 54.840 -0.153 0.000 0.832 46 L CB 0.668 42.465 42.059 -0.438 0.000 1.124 46 L HN 0.444 nan 8.230 nan 0.000 0.454 47 S N 5.537 121.177 115.700 -0.100 0.000 2.422 47 S HA 0.278 4.747 4.470 -0.001 0.000 0.298 47 S C 1.191 175.718 174.600 -0.121 0.000 1.118 47 S CA -0.784 57.364 58.200 -0.085 0.000 1.083 47 S CB 0.522 63.687 63.200 -0.058 0.000 0.971 47 S HN 0.701 nan 8.310 nan 0.000 0.478 48 M N 3.305 122.848 119.600 -0.095 0.000 2.099 48 M HA -0.014 4.465 4.480 -0.001 0.000 0.262 48 M C 2.079 178.329 176.300 -0.084 0.000 1.067 48 M CA 1.450 56.702 55.300 -0.081 0.000 1.124 48 M CB -1.527 31.038 32.600 -0.058 0.000 1.353 48 M HN 0.737 nan 8.290 nan 0.000 0.410 49 E N 0.428 120.568 120.200 -0.100 0.000 2.068 49 E HA -0.235 4.115 4.350 -0.001 0.000 0.207 49 E C 1.980 178.475 176.600 -0.175 0.000 1.032 49 E CA 2.062 58.387 56.400 -0.125 0.000 0.839 49 E CB -0.200 29.413 29.700 -0.146 0.000 0.758 49 E HN 0.514 nan 8.360 nan 0.000 0.457 50 A N 0.749 123.382 122.820 -0.311 0.000 1.930 50 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 50 A C 2.172 179.736 177.584 -0.032 0.000 1.175 50 A CA 1.075 52.909 52.037 -0.339 0.000 0.627 50 A CB -0.472 18.144 19.000 -0.641 0.000 0.815 50 A HN 0.212 nan 8.150 nan 0.000 0.443 51 L N -0.243 120.947 121.223 -0.056 0.000 2.027 51 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 51 L C 2.453 179.364 176.870 0.068 0.000 1.074 51 L CA 1.700 56.549 54.840 0.014 0.000 0.745 51 L CB -0.515 41.538 42.059 -0.009 0.000 0.898 51 L HN 0.160 nan 8.230 nan 0.000 0.433 52 V N -0.303 119.627 119.914 0.027 0.000 2.332 52 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 52 V C 2.632 178.745 176.094 0.031 0.000 1.055 52 V CA 1.847 64.166 62.300 0.032 0.000 1.038 52 V CB -0.578 31.245 31.823 0.000 0.000 0.651 52 V HN 0.540 nan 8.190 nan 0.000 0.450 53 E N 0.374 120.582 120.200 0.013 0.000 2.077 53 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 53 E C 2.169 178.742 176.600 -0.046 0.000 0.989 53 E CA 2.117 58.506 56.400 -0.018 0.000 0.800 53 E CB -0.579 29.117 29.700 -0.008 0.000 0.746 53 E HN 0.571 nan 8.360 nan 0.000 0.452 54 T N 0.327 114.890 114.554 0.014 0.000 2.684 54 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 54 T C 1.804 176.526 174.700 0.036 0.000 1.036 54 T CA 1.801 63.888 62.100 -0.022 0.000 1.148 54 T CB -0.306 68.540 68.868 -0.036 0.000 0.863 54 T HN 0.206 nan 8.240 nan 0.000 0.436 55 K N 0.874 121.366 120.400 0.154 0.000 2.097 55 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 55 K C 2.454 179.134 176.600 0.133 0.000 1.049 55 K CA 1.016 57.458 56.287 0.258 0.000 0.933 55 K CB -0.077 32.580 32.500 0.262 0.000 0.717 55 K HN 0.130 nan 8.250 nan 0.000 0.442 56 R N -0.047 120.493 120.500 0.066 0.000 2.105 56 R HA -0.119 4.221 4.340 -0.001 0.000 0.239 56 R C 1.712 178.032 176.300 0.033 0.000 1.135 56 R CA 1.625 57.746 56.100 0.035 0.000 0.967 56 R CB 0.000 30.303 30.300 0.004 0.000 0.861 56 R HN 0.129 nan 8.270 nan 0.000 0.442 57 V N -0.681 119.244 119.914 0.019 0.000 3.125 57 V HA -0.048 4.071 4.120 -0.001 0.000 0.249 57 V C 1.792 177.924 176.094 0.064 0.000 1.113 57 V CA 0.636 62.942 62.300 0.009 0.000 1.106 57 V CB 1.111 32.897 31.823 -0.062 0.000 0.768 57 V HN 0.148 nan 8.190 nan 0.000 0.468 58 V N -1.003 118.976 119.914 0.108 0.000 2.426 58 V HA 0.056 4.176 4.120 -0.001 0.000 0.242 58 V C 1.290 177.528 176.094 0.241 0.000 1.036 58 V CA 0.856 63.271 62.300 0.191 0.000 1.044 58 V CB -0.525 31.421 31.823 0.205 0.000 0.688 58 V HN 0.599 nan 8.190 nan 0.000 0.462 59 K N 0.043 120.573 120.400 0.218 0.000 3.071 59 K HA -0.236 4.083 4.320 -0.001 0.000 0.265 59 K C 0.053 176.798 176.600 0.243 0.000 1.060 59 K CA 0.752 57.149 56.287 0.183 0.000 0.767 59 K CB -1.302 31.275 32.500 0.129 0.000 1.241 59 K HN 0.709 nan 8.250 nan 0.000 0.486 60 H N -0.909 118.266 119.070 0.176 0.000 2.947 60 H HA 0.474 5.030 4.556 -0.001 0.000 0.354 60 H C -0.770 174.628 175.328 0.117 0.000 1.085 60 H CA -0.026 56.123 56.048 0.168 0.000 1.253 60 H CB 1.484 31.419 29.762 0.289 0.000 1.757 60 H HN 0.188 nan 8.280 nan 0.000 0.523 61 A N 4.487 127.194 122.820 -0.189 0.000 2.587 61 A HA 0.304 4.623 4.320 -0.001 0.000 0.235 61 A C -0.618 176.960 177.584 -0.010 0.000 1.044 61 A CA 0.634 52.542 52.037 -0.214 0.000 0.754 61 A CB -0.883 17.964 19.000 -0.256 0.000 0.968 61 A HN 0.473 nan 8.150 nan 0.000 0.509 62 F N -0.338 119.590 119.950 -0.037 0.000 2.588 62 F HA 0.631 5.158 4.527 -0.001 0.000 0.310 62 F C -0.406 175.337 175.800 -0.096 0.000 1.082 62 F CA -1.190 56.757 58.000 -0.089 0.000 0.929 62 F CB 1.337 40.257 39.000 -0.134 0.000 1.254 62 F HN 0.659 nan 8.300 nan 0.000 0.455 63 Q N 1.919 121.786 119.800 0.112 0.000 2.327 63 Q HA 0.466 4.805 4.340 -0.001 0.000 0.254 63 Q C -1.694 174.380 176.000 0.122 0.000 0.952 63 Q CA -0.797 55.034 55.803 0.046 0.000 0.884 63 Q CB 1.392 30.111 28.738 -0.031 0.000 1.224 63 Q HN 0.830 nan 8.270 nan 0.000 0.422 64 L N 5.822 127.119 121.223 0.123 0.000 2.280 64 L HA 0.502 4.842 4.340 -0.001 0.000 0.287 64 L C -1.177 175.789 176.870 0.160 0.000 1.023 64 L CA -0.105 54.850 54.840 0.193 0.000 0.819 64 L CB 1.301 43.494 42.059 0.223 0.000 1.212 64 L HN 0.609 nan 8.230 nan 0.000 0.420 65 I N 4.104 124.731 120.570 0.095 0.000 2.447 65 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 65 I C -0.107 175.942 176.117 -0.112 0.000 1.023 65 I CA -0.653 60.644 61.300 -0.005 0.000 1.083 65 I CB 1.955 39.871 38.000 -0.139 0.000 1.245 65 I HN 0.544 nan 8.210 nan 0.000 0.434 66 E N 6.865 126.873 120.200 -0.320 0.000 2.283 66 E HA 0.524 4.873 4.350 -0.001 0.000 0.278 66 E C -1.380 175.069 176.600 -0.252 0.000 1.027 66 E CA -0.423 55.546 56.400 -0.718 0.000 0.843 66 E CB 1.261 30.569 29.700 -0.654 0.000 1.062 66 E HN 0.482 nan 8.360 nan 0.000 0.401 67 L N 2.535 123.641 121.223 -0.196 0.000 2.341 67 L HA 0.325 4.664 4.340 -0.001 0.000 0.267 67 L C 0.429 177.284 176.870 -0.024 0.000 1.009 67 L CA -0.911 53.926 54.840 -0.006 0.000 0.819 67 L CB 1.969 44.125 42.059 0.161 0.000 1.323 67 L HN 0.610 nan 8.230 nan 0.000 0.425 68 S N 0.282 115.987 115.700 0.009 0.000 2.606 68 S HA 0.016 4.486 4.470 -0.001 0.000 0.257 68 S C 0.744 175.380 174.600 0.060 0.000 1.327 68 S CA -0.210 57.999 58.200 0.014 0.000 0.984 68 S CB 1.067 64.275 63.200 0.012 0.000 0.941 68 S HN 0.743 nan 8.310 nan 0.000 0.576 69 Q N 0.598 120.425 119.800 0.046 0.000 2.096 69 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 69 Q C 2.284 178.348 176.000 0.106 0.000 0.982 69 Q CA 2.054 57.903 55.803 0.077 0.000 0.850 69 Q CB -0.976 27.785 28.738 0.039 0.000 0.901 69 Q HN 0.920 nan 8.270 nan 0.000 0.422 70 A N 1.137 123.996 122.820 0.065 0.000 1.897 70 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 70 A C 1.768 179.378 177.584 0.044 0.000 1.181 70 A CA 1.542 53.608 52.037 0.048 0.000 0.620 70 A CB -0.408 18.608 19.000 0.026 0.000 0.821 70 A HN 0.618 nan 8.150 nan 0.000 0.443 71 E N -1.722 118.505 120.200 0.046 0.000 2.299 71 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 71 E C 1.658 178.269 176.600 0.018 0.000 0.998 71 E CA 0.711 57.118 56.400 0.013 0.000 0.851 71 E CB -0.351 29.350 29.700 0.001 0.000 0.795 71 E HN 0.580 nan 8.360 nan 0.000 0.492 72 F N 2.333 122.266 119.950 -0.028 0.000 2.206 72 F HA -0.014 4.512 4.527 -0.001 0.000 0.298 72 F C 2.132 177.938 175.800 0.010 0.000 1.090 72 F CA 1.271 59.266 58.000 -0.009 0.000 1.323 72 F CB 0.187 39.194 39.000 0.011 0.000 1.028 72 F HN -0.098 nan 8.300 nan 0.000 0.492 73 E N -0.333 119.905 120.200 0.064 0.000 2.110 73 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 73 E C 2.318 178.877 176.600 -0.069 0.000 0.988 73 E CA 1.511 57.920 56.400 0.016 0.000 0.804 73 E CB -0.110 29.630 29.700 0.067 0.000 0.745 73 E HN 0.492 nan 8.360 nan 0.000 0.458 74 S N 0.002 115.656 115.700 -0.077 0.000 2.414 74 S HA -0.068 4.401 4.470 -0.001 0.000 0.227 74 S C 1.875 176.390 174.600 -0.142 0.000 1.022 74 S CA 0.753 58.902 58.200 -0.084 0.000 0.958 74 S CB 0.003 63.165 63.200 -0.063 0.000 0.797 74 S HN -0.022 nan 8.310 nan 0.000 0.493 75 K N 1.076 121.333 120.400 -0.237 0.000 2.057 75 K HA 0.111 4.431 4.320 -0.001 0.000 0.207 75 K C 1.965 178.419 176.600 -0.244 0.000 1.049 75 K CA 1.134 57.235 56.287 -0.310 0.000 0.931 75 K CB -0.771 31.451 32.500 -0.463 0.000 0.714 75 K HN 0.347 nan 8.250 nan 0.000 0.440 76 L N 0.435 121.470 121.223 -0.313 0.000 2.083 76 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 76 L C 1.830 178.788 176.870 0.147 0.000 1.083 76 L CA 1.929 56.736 54.840 -0.055 0.000 0.752 76 L CB -0.780 41.180 42.059 -0.166 0.000 0.899 76 L HN 0.251 nan 8.230 nan 0.000 0.433 77 T N -1.272 113.302 114.554 0.034 0.000 2.701 77 T HA -0.249 4.101 4.350 -0.001 0.000 0.263 77 T C 1.706 176.417 174.700 0.018 0.000 1.040 77 T CA 1.496 63.621 62.100 0.043 0.000 1.147 77 T CB -0.240 68.630 68.868 0.004 0.000 0.865 77 T HN 0.460 nan 8.240 nan 0.000 0.426 78 Q N 0.552 120.333 119.800 -0.031 0.000 2.062 78 Q HA -0.165 4.175 4.340 -0.001 0.000 0.209 78 Q C 2.306 178.268 176.000 -0.063 0.000 0.996 78 Q CA 1.813 57.584 55.803 -0.053 0.000 0.859 78 Q CB -0.287 28.397 28.738 -0.089 0.000 0.920 78 Q HN 0.376 nan 8.270 nan 0.000 0.415 79 V N -0.457 119.399 119.914 -0.096 0.000 2.453 79 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 79 V C 1.381 177.265 176.094 -0.350 0.000 1.048 79 V CA 1.740 63.893 62.300 -0.244 0.000 1.049 79 V CB -0.462 31.150 31.823 -0.353 0.000 0.672 79 V HN 0.419 nan 8.190 nan 0.000 0.457 80 Y N -1.163 119.161 120.300 0.040 0.000 2.558 80 Y HA 0.311 4.861 4.550 -0.001 0.000 0.273 80 Y C 1.196 177.054 175.900 -0.070 0.000 1.100 80 Y CA -0.612 57.494 58.100 0.010 0.000 1.276 80 Y CB 0.065 38.560 38.460 0.058 0.000 1.196 80 Y HN 0.218 nan 8.280 nan 0.000 0.527 81 Q N 0.000 119.845 119.800 0.075 0.000 0.000 81 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 81 Q CA 0.000 55.804 55.803 0.002 0.000 0.000 81 Q CB 0.000 28.734 28.738 -0.007 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000