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_X 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 0.159 0.000 1.063 14 I CA 0.000 61.344 61.300 0.073 0.000 1.566 14 I CB 0.000 38.054 38.000 0.089 0.000 1.214 15 R N 1.640 122.198 120.500 0.098 0.000 2.156 15 R HA 0.331 4.668 4.340 -0.005 0.000 0.207 15 R C 0.285 176.805 176.300 0.366 0.000 1.040 15 R CA 0.635 56.828 56.100 0.155 0.000 1.013 15 R CB 0.433 30.706 30.300 -0.045 0.000 0.931 15 R HN 0.779 nan 8.270 nan 0.000 0.465 16 R N -0.029 120.611 120.500 0.233 0.000 2.698 16 R HA 0.265 4.602 4.340 -0.005 0.000 0.275 16 R C -1.249 175.192 176.300 0.236 0.000 1.001 16 R CA -0.966 55.270 56.100 0.227 0.000 0.896 16 R CB 0.855 31.242 30.300 0.144 0.000 1.218 16 R HN -0.188 nan 8.270 nan 0.000 0.462 17 L N 1.849 123.230 121.223 0.264 0.000 2.473 17 L HA 0.292 4.630 4.340 -0.005 0.000 0.268 17 L C -1.930 175.126 176.870 0.310 0.000 1.215 17 L CA -1.935 53.041 54.840 0.227 0.000 0.823 17 L CB -0.454 41.775 42.059 0.283 0.000 1.099 17 L HN 0.597 nan 8.230 nan 0.000 0.483 18 P HA -0.075 nan 4.420 nan 0.000 0.262 18 P C 0.624 178.009 177.300 0.141 0.000 1.182 18 P CA 0.116 63.330 63.100 0.190 0.000 0.761 18 P CB 0.193 31.978 31.700 0.141 0.000 0.795 19 F N 3.576 123.407 119.950 -0.198 0.000 2.120 19 F HA -0.251 4.274 4.527 -0.004 0.000 0.300 19 F C 2.278 177.926 175.800 -0.253 0.000 1.095 19 F CA 2.278 59.864 58.000 -0.690 0.000 1.249 19 F CB -0.669 37.862 39.000 -0.781 0.000 0.995 19 F HN 0.245 nan 8.300 nan 0.000 0.480 20 S N -0.328 115.223 115.700 -0.249 0.000 2.355 20 S HA -0.221 4.246 4.470 -0.005 0.000 0.222 20 S C 2.037 176.525 174.600 -0.186 0.000 1.031 20 S CA 1.305 59.342 58.200 -0.272 0.000 0.993 20 S CB -0.922 62.271 63.200 -0.011 0.000 0.859 20 S HN 0.516 nan 8.310 nan 0.000 0.453 21 F N 2.252 122.143 119.950 -0.098 0.000 2.102 21 F HA -0.046 4.476 4.527 -0.007 0.000 0.298 21 F C 2.319 178.176 175.800 0.093 0.000 1.105 21 F CA 1.453 59.507 58.000 0.091 0.000 1.239 21 F CB -0.803 38.294 39.000 0.162 0.000 0.991 21 F HN 0.263 nan 8.300 nan 0.000 0.474 22 A N 0.083 123.037 122.820 0.223 0.000 1.908 22 A HA -0.291 4.026 4.320 -0.005 0.000 0.218 22 A C 1.982 179.575 177.584 0.014 0.000 1.181 22 A CA 2.172 54.321 52.037 0.187 0.000 0.627 22 A CB -1.230 17.920 19.000 0.251 0.000 0.818 22 A HN 0.567 nan 8.150 nan 0.000 0.445 23 N N -0.720 117.783 118.700 -0.328 0.000 2.171 23 N HA -0.150 4.587 4.740 -0.005 0.000 0.184 23 N C 1.861 177.197 175.510 -0.291 0.000 1.021 23 N CA 1.571 54.423 53.050 -0.330 0.000 0.854 23 N CB -0.277 37.774 38.487 -0.727 0.000 0.994 23 N HN 0.491 nan 8.380 nan 0.000 0.426 24 R N -1.038 119.197 120.500 -0.442 0.000 2.080 24 R HA -0.067 4.270 4.340 -0.005 0.000 0.236 24 R C 0.978 176.822 176.300 -0.759 0.000 1.137 24 R CA 1.833 57.519 56.100 -0.690 0.000 0.943 24 R CB -0.301 29.386 30.300 -1.022 0.000 0.846 24 R HN 0.259 nan 8.270 nan 0.000 0.431 25 F N 0.457 120.209 119.950 -0.329 0.000 2.721 25 F HA 0.300 4.828 4.527 0.001 0.000 0.301 25 F C 0.136 175.808 175.800 -0.213 0.000 1.096 25 F CA -0.269 57.545 58.000 -0.309 0.000 1.308 25 F CB 0.635 39.335 39.000 -0.501 0.000 1.086 25 F HN -0.151 nan 8.300 nan 0.000 0.587 26 K N 1.266 121.640 120.400 -0.043 0.000 3.239 26 K HA -0.154 4.163 4.320 -0.005 0.000 0.270 26 K C -0.951 175.665 176.600 0.027 0.000 1.049 26 K CA 0.409 56.583 56.287 -0.188 0.000 0.769 26 K CB -2.187 29.987 32.500 -0.543 0.000 1.305 26 K HN 0.349 nan 8.250 nan 0.000 0.469 27 L N 0.058 121.475 121.223 0.323 0.000 2.385 27 L HA 0.579 4.916 4.340 -0.005 0.000 0.273 27 L C -0.114 177.038 176.870 0.470 0.000 0.990 27 L CA -1.201 53.870 54.840 0.385 0.000 0.821 27 L CB 2.388 44.601 42.059 0.256 0.000 1.279 27 L HN -0.151 nan 8.230 nan 0.000 0.412 28 V N 3.909 124.094 119.914 0.450 0.000 2.525 28 V HA 0.327 4.445 4.120 -0.005 0.000 0.299 28 V C -0.435 175.794 176.094 0.225 0.000 1.034 28 V CA -0.562 61.937 62.300 0.331 0.000 0.863 28 V CB 2.296 34.238 31.823 0.198 0.000 0.999 28 V HN 0.458 nan 8.190 nan 0.000 0.423 29 L N 4.632 125.935 121.223 0.134 0.000 2.331 29 L HA 0.718 5.055 4.340 -0.005 0.000 0.278 29 L C -0.496 176.411 176.870 0.061 0.000 1.106 29 L CA 0.898 55.738 54.840 -0.001 0.000 0.824 29 L CB 0.979 43.026 42.059 -0.021 0.000 1.142 29 L HN 0.790 nan 8.230 nan 0.000 0.443 30 D N 2.954 123.364 120.400 0.018 0.000 2.661 30 D HA 0.486 5.124 4.640 -0.005 0.000 0.228 30 D C -1.818 174.468 176.300 -0.023 0.000 1.210 30 D CA -0.180 53.890 54.000 0.117 0.000 0.826 30 D CB 1.040 41.965 40.800 0.208 0.000 1.542 30 D HN 0.383 nan 8.370 nan 0.000 0.447 31 W N 1.652 122.983 121.300 0.052 0.000 2.820 31 W HA 0.397 5.054 4.660 -0.005 0.000 0.350 31 W C 0.759 177.213 176.519 -0.108 0.000 1.116 31 W CA -0.688 56.659 57.345 0.003 0.000 1.146 31 W CB 0.604 30.090 29.460 0.044 0.000 1.433 31 W HN 0.302 nan 8.180 nan 0.000 0.561 32 N N 0.048 118.825 118.700 0.129 0.000 2.322 32 N HA 0.044 4.781 4.740 -0.005 0.000 0.270 32 N C 0.334 175.692 175.510 -0.252 0.000 1.286 32 N CA -0.017 53.021 53.050 -0.020 0.000 0.948 32 N CB 0.260 38.765 38.487 0.030 0.000 1.164 32 N HN 0.620 nan 8.380 nan 0.000 0.551 33 E N -1.371 118.700 120.200 -0.215 0.000 2.435 33 E HA -0.041 4.306 4.350 -0.005 0.000 0.195 33 E C 0.106 176.562 176.600 -0.239 0.000 1.029 33 E CA 0.289 56.508 56.400 -0.301 0.000 0.865 33 E CB 0.089 29.705 29.700 -0.141 0.000 0.833 33 E HN 0.481 nan 8.360 nan 0.000 0.510 34 D N -0.249 120.088 120.400 -0.106 0.000 2.289 34 D HA -0.046 4.591 4.640 -0.005 0.000 0.207 34 D C 0.181 176.584 176.300 0.172 0.000 0.966 34 D CA 0.336 54.361 54.000 0.041 0.000 0.868 34 D CB 0.188 41.036 40.800 0.081 0.000 0.943 34 D HN 0.120 nan 8.370 nan 0.000 0.514 35 F N -0.257 119.755 119.950 0.104 0.000 3.048 35 F HA -0.307 4.217 4.527 -0.005 0.000 0.287 35 F C 1.911 177.891 175.800 0.300 0.000 0.796 35 F CA 0.583 58.661 58.000 0.130 0.000 1.111 35 F CB -2.309 36.543 39.000 -0.246 0.000 1.320 35 F HN -0.010 nan 8.300 nan 0.000 0.430 36 S N -1.502 114.419 115.700 0.369 0.000 2.425 36 S HA 0.037 4.505 4.470 -0.005 0.000 0.225 36 S C 0.611 175.439 174.600 0.380 0.000 1.024 36 S CA 0.559 58.956 58.200 0.329 0.000 0.951 36 S CB 0.161 63.479 63.200 0.197 0.000 0.796 36 S HN 0.559 nan 8.310 nan 0.000 0.498 37 Q N 0.832 120.836 119.800 0.339 0.000 2.309 37 Q HA 0.742 5.079 4.340 -0.005 0.000 0.270 37 Q C -1.187 174.876 176.000 0.106 0.000 1.023 37 Q CA -0.508 55.425 55.803 0.218 0.000 0.758 37 Q CB 2.098 30.909 28.738 0.122 0.000 1.247 37 Q HN 0.456 nan 8.270 nan 0.000 0.455 38 A N 1.913 124.664 122.820 -0.115 0.000 2.303 38 A HA 0.821 5.138 4.320 -0.005 0.000 0.317 38 A C -0.491 176.933 177.584 -0.266 0.000 1.149 38 A CA -0.411 51.263 52.037 -0.605 0.000 0.822 38 A CB 1.240 19.539 19.000 -1.168 0.000 1.131 38 A HN 0.574 nan 8.150 nan 0.000 0.493 39 S N 0.863 116.354 115.700 -0.349 0.000 2.541 39 S HA 0.563 5.030 4.470 -0.005 0.000 0.280 39 S C -0.856 173.468 174.600 -0.459 0.000 1.112 39 S CA -0.448 57.544 58.200 -0.346 0.000 0.925 39 S CB 1.164 64.067 63.200 -0.496 0.000 1.067 39 S HN 0.525 nan 8.310 nan 0.000 0.479 40 I N 3.188 123.504 120.570 -0.423 0.000 2.321 40 I HA 0.338 4.505 4.170 -0.005 0.000 0.291 40 I C -1.135 174.866 176.117 -0.194 0.000 0.998 40 I CA -0.465 60.643 61.300 -0.319 0.000 1.227 40 I CB 0.616 38.366 38.000 -0.417 0.000 1.368 40 I HN 0.637 nan 8.210 nan 0.000 0.466 41 Y N 7.226 127.608 120.300 0.136 0.000 2.330 41 Y HA 0.462 5.010 4.550 -0.004 0.000 0.336 41 Y C -0.014 176.091 175.900 0.342 0.000 1.036 41 Y CA -0.671 57.545 58.100 0.194 0.000 1.125 41 Y CB 1.264 39.816 38.460 0.153 0.000 1.194 41 Y HN 0.484 nan 8.280 nan 0.000 0.469 42 Y N 0.670 121.131 120.300 0.268 0.000 2.553 42 Y HA 0.775 5.324 4.550 -0.001 0.000 0.347 42 Y C -1.819 174.052 175.900 -0.049 0.000 1.019 42 Y CA -1.908 56.241 58.100 0.081 0.000 1.032 42 Y CB 0.982 39.464 38.460 0.036 0.000 1.284 42 Y HN 0.434 nan 8.280 nan 0.000 0.466 43 L N 3.629 124.748 121.223 -0.173 0.000 2.312 43 L HA 0.749 5.086 4.340 -0.005 0.000 0.281 43 L C 0.329 177.255 176.870 0.094 0.000 1.070 43 L CA -1.087 53.644 54.840 -0.181 0.000 0.805 43 L CB 1.474 43.324 42.059 -0.349 0.000 1.174 43 L HN 0.959 nan 8.230 nan 0.000 0.434 44 A N 4.712 127.581 122.820 0.082 0.000 2.354 44 A HA 0.650 4.967 4.320 -0.005 0.000 0.269 44 A C -2.049 175.569 177.584 0.056 0.000 1.109 44 A CA -0.999 51.136 52.037 0.163 0.000 0.800 44 A CB -0.247 18.838 19.000 0.143 0.000 1.045 44 A HN 0.567 nan 8.150 nan 0.000 0.489 45 P HA 0.490 nan 4.420 nan 0.000 0.281 45 P C -0.637 176.683 177.300 0.034 0.000 1.249 45 P CA -0.466 62.666 63.100 0.053 0.000 0.810 45 P CB 0.893 32.603 31.700 0.017 0.000 1.008 46 L N -0.766 120.439 121.223 -0.029 0.000 2.357 46 L HA 0.583 4.920 4.340 -0.005 0.000 0.273 46 L C 0.284 177.101 176.870 -0.089 0.000 1.080 46 L CA -0.648 54.127 54.840 -0.108 0.000 0.803 46 L CB 1.216 43.035 42.059 -0.399 0.000 1.174 46 L HN 0.304 nan 8.230 nan 0.000 0.443 47 S N 2.227 117.886 115.700 -0.068 0.000 2.489 47 S HA 0.243 4.710 4.470 -0.005 0.000 0.277 47 S C 0.859 175.403 174.600 -0.094 0.000 1.230 47 S CA -0.726 57.435 58.200 -0.064 0.000 1.053 47 S CB 1.017 64.187 63.200 -0.049 0.000 0.955 47 S HN 0.807 nan 8.310 nan 0.000 0.488 48 M N 4.138 123.692 119.600 -0.076 0.000 2.132 48 M HA 0.078 4.556 4.480 -0.005 0.000 0.263 48 M C 1.811 178.072 176.300 -0.065 0.000 1.065 48 M CA 1.680 56.939 55.300 -0.068 0.000 1.122 48 M CB -0.738 31.831 32.600 -0.051 0.000 1.365 48 M HN 0.865 nan 8.290 nan 0.000 0.411 49 E N -1.235 118.918 120.200 -0.080 0.000 2.285 49 E HA -0.005 4.342 4.350 -0.005 0.000 0.194 49 E C 1.741 178.262 176.600 -0.132 0.000 0.997 49 E CA 0.667 57.016 56.400 -0.084 0.000 0.845 49 E CB 0.070 29.726 29.700 -0.073 0.000 0.782 49 E HN 0.536 nan 8.360 nan 0.000 0.491 50 A N 0.743 123.422 122.820 -0.234 0.000 1.968 50 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 50 A C 2.006 179.577 177.584 -0.022 0.000 1.169 50 A CA 0.654 52.507 52.037 -0.307 0.000 0.638 50 A CB -0.249 18.377 19.000 -0.625 0.000 0.812 50 A HN 0.245 nan 8.150 nan 0.000 0.446 51 L N -0.215 120.990 121.223 -0.029 0.000 2.044 51 L HA -0.044 4.293 4.340 -0.005 0.000 0.205 51 L C 2.368 179.286 176.870 0.080 0.000 1.075 51 L CA 1.681 56.546 54.840 0.042 0.000 0.747 51 L CB -0.499 41.563 42.059 0.005 0.000 0.903 51 L HN 0.141 nan 8.230 nan 0.000 0.435 52 V N -0.375 119.558 119.914 0.031 0.000 2.407 52 V HA -0.219 3.898 4.120 -0.005 0.000 0.248 52 V C 2.688 178.805 176.094 0.037 0.000 1.055 52 V CA 1.624 63.943 62.300 0.032 0.000 1.049 52 V CB -0.643 31.181 31.823 0.002 0.000 0.662 52 V HN 0.443 nan 8.190 nan 0.000 0.455 53 E N 0.345 120.564 120.200 0.032 0.000 2.072 53 E HA -0.160 4.188 4.350 -0.005 0.000 0.191 53 E C 2.380 178.970 176.600 -0.017 0.000 0.985 53 E CA 1.832 58.241 56.400 0.016 0.000 0.801 53 E CB -0.515 29.234 29.700 0.082 0.000 0.750 53 E HN 0.602 nan 8.360 nan 0.000 0.452 54 T N 0.930 115.519 114.554 0.058 0.000 2.652 54 T HA -0.181 4.166 4.350 -0.005 0.000 0.267 54 T C 1.950 176.699 174.700 0.082 0.000 1.039 54 T CA 1.856 63.973 62.100 0.029 0.000 1.153 54 T CB -0.165 68.744 68.868 0.069 0.000 0.863 54 T HN 0.158 nan 8.240 nan 0.000 0.428 55 K N 0.768 121.285 120.400 0.195 0.000 2.147 55 K HA -0.078 4.239 4.320 -0.005 0.000 0.205 55 K C 2.514 179.193 176.600 0.132 0.000 1.049 55 K CA 0.970 57.414 56.287 0.261 0.000 0.936 55 K CB -0.068 32.559 32.500 0.211 0.000 0.722 55 K HN 0.155 nan 8.250 nan 0.000 0.446 56 R N 0.133 120.673 120.500 0.067 0.000 2.081 56 R HA -0.110 4.227 4.340 -0.005 0.000 0.235 56 R C 1.869 178.186 176.300 0.029 0.000 1.131 56 R CA 1.574 57.694 56.100 0.034 0.000 0.960 56 R CB -0.006 30.297 30.300 0.006 0.000 0.856 56 R HN 0.088 nan 8.270 nan 0.000 0.436 57 V N -0.316 119.602 119.914 0.007 0.000 2.599 57 V HA -0.092 4.025 4.120 -0.005 0.000 0.245 57 V C 2.130 178.257 176.094 0.055 0.000 1.046 57 V CA 0.842 63.141 62.300 -0.002 0.000 1.065 57 V CB 0.607 32.381 31.823 -0.082 0.000 0.703 57 V HN 0.148 nan 8.190 nan 0.000 0.464 58 V N -0.683 119.287 119.914 0.094 0.000 2.453 58 V HA -0.102 4.016 4.120 -0.005 0.000 0.247 58 V C 1.328 177.567 176.094 0.243 0.000 1.048 58 V CA 1.116 63.521 62.300 0.175 0.000 1.049 58 V CB -0.778 31.152 31.823 0.177 0.000 0.672 58 V HN 0.667 nan 8.190 nan 0.000 0.457 59 K N 0.018 120.544 120.400 0.209 0.000 3.077 59 K HA -0.239 4.078 4.320 -0.005 0.000 0.264 59 K C 0.076 176.833 176.600 0.262 0.000 1.008 59 K CA 0.694 57.090 56.287 0.182 0.000 0.740 59 K CB -1.320 31.262 32.500 0.136 0.000 1.273 59 K HN 0.722 nan 8.250 nan 0.000 0.477 60 H N -1.685 117.481 119.070 0.161 0.000 3.068 60 H HA 0.474 5.027 4.556 -0.005 0.000 0.342 60 H C -1.313 174.072 175.328 0.095 0.000 1.284 60 H CA -0.001 56.145 56.048 0.165 0.000 1.181 60 H CB 1.792 31.723 29.762 0.282 0.000 1.898 60 H HN 0.161 nan 8.280 nan 0.000 0.540 61 A N 2.764 125.391 122.820 -0.322 0.000 2.388 61 A HA 0.531 4.848 4.320 -0.005 0.000 0.257 61 A C -0.987 176.560 177.584 -0.062 0.000 1.095 61 A CA -0.022 51.839 52.037 -0.294 0.000 0.791 61 A CB -0.480 18.338 19.000 -0.302 0.000 1.029 61 A HN 0.434 nan 8.150 nan 0.000 0.489 62 F N -1.142 118.765 119.950 -0.070 0.000 2.654 62 F HA 0.581 5.104 4.527 -0.006 0.000 0.308 62 F C -0.612 175.129 175.800 -0.098 0.000 1.108 62 F CA -1.158 56.782 58.000 -0.100 0.000 0.957 62 F CB 0.996 39.911 39.000 -0.142 0.000 1.309 62 F HN 0.554 nan 8.300 nan 0.000 0.446 63 Q N 1.980 121.863 119.800 0.138 0.000 2.314 63 Q HA 0.477 4.814 4.340 -0.005 0.000 0.258 63 Q C -1.255 174.823 176.000 0.130 0.000 0.954 63 Q CA -0.587 55.256 55.803 0.066 0.000 0.890 63 Q CB 1.658 30.383 28.738 -0.022 0.000 1.210 63 Q HN 0.652 nan 8.270 nan 0.000 0.410 64 L N 4.496 125.804 121.223 0.141 0.000 2.280 64 L HA 0.483 4.820 4.340 -0.005 0.000 0.287 64 L C -1.393 175.590 176.870 0.188 0.000 1.023 64 L CA 0.053 55.012 54.840 0.197 0.000 0.819 64 L CB 0.813 42.998 42.059 0.210 0.000 1.212 64 L HN 0.558 nan 8.230 nan 0.000 0.420 65 I N 4.392 125.039 120.570 0.127 0.000 2.439 65 I HA 0.330 4.497 4.170 -0.005 0.000 0.285 65 I C -0.141 175.859 176.117 -0.195 0.000 1.021 65 I CA -0.593 60.709 61.300 0.004 0.000 1.091 65 I CB 1.879 39.799 38.000 -0.133 0.000 1.242 65 I HN 0.556 nan 8.210 nan 0.000 0.439 66 E N 6.756 126.693 120.200 -0.437 0.000 2.354 66 E HA 0.475 4.822 4.350 -0.005 0.000 0.269 66 E C -1.310 175.111 176.600 -0.299 0.000 1.036 66 E CA -0.208 55.674 56.400 -0.862 0.000 0.876 66 E CB 1.046 30.387 29.700 -0.599 0.000 1.009 66 E HN 0.483 nan 8.360 nan 0.000 0.416 67 L N 1.990 123.069 121.223 -0.240 0.000 2.309 67 L HA 0.372 4.709 4.340 -0.005 0.000 0.261 67 L C 0.219 177.064 176.870 -0.042 0.000 1.021 67 L CA -0.949 53.870 54.840 -0.035 0.000 0.823 67 L CB 2.021 44.152 42.059 0.119 0.000 1.366 67 L HN 0.612 nan 8.230 nan 0.000 0.423 68 S N -0.513 115.190 115.700 0.005 0.000 2.681 68 S HA 0.188 4.656 4.470 -0.005 0.000 0.270 68 S C 0.521 175.150 174.600 0.048 0.000 1.209 68 S CA -0.346 57.858 58.200 0.008 0.000 0.988 68 S CB 1.727 64.932 63.200 0.009 0.000 1.006 68 S HN 0.654 nan 8.310 nan 0.000 0.558 69 Q N 0.972 120.794 119.800 0.035 0.000 1.985 69 Q HA -0.085 4.252 4.340 -0.005 0.000 0.207 69 Q C 2.329 178.394 176.000 0.108 0.000 0.996 69 Q CA 2.505 58.346 55.803 0.063 0.000 0.851 69 Q CB -1.144 27.614 28.738 0.033 0.000 0.921 69 Q HN 0.960 nan 8.270 nan 0.000 0.418 70 A N -0.085 122.774 122.820 0.065 0.000 2.019 70 A HA -0.210 4.107 4.320 -0.005 0.000 0.219 70 A C 1.936 179.548 177.584 0.047 0.000 1.164 70 A CA 1.694 53.763 52.037 0.053 0.000 0.644 70 A CB -0.610 18.407 19.000 0.028 0.000 0.805 70 A HN 0.577 nan 8.150 nan 0.000 0.449 71 E N -1.849 118.382 120.200 0.052 0.000 2.216 71 E HA -0.088 4.259 4.350 -0.005 0.000 0.192 71 E C 1.523 178.145 176.600 0.036 0.000 0.988 71 E CA 0.712 57.125 56.400 0.023 0.000 0.834 71 E CB -0.111 29.602 29.700 0.021 0.000 0.772 71 E HN 0.691 nan 8.360 nan 0.000 0.479 72 F N 1.407 121.335 119.950 -0.036 0.000 2.270 72 F HA -0.025 4.499 4.527 -0.005 0.000 0.295 72 F C 2.022 177.828 175.800 0.010 0.000 1.087 72 F CA 0.753 58.742 58.000 -0.018 0.000 1.365 72 F CB 0.281 39.286 39.000 0.007 0.000 1.056 72 F HN -0.089 nan 8.300 nan 0.000 0.506 73 E N -0.125 120.142 120.200 0.112 0.000 2.077 73 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 73 E C 2.402 178.974 176.600 -0.047 0.000 0.989 73 E CA 1.358 57.786 56.400 0.046 0.000 0.800 73 E CB -0.974 28.779 29.700 0.090 0.000 0.746 73 E HN 0.402 nan 8.360 nan 0.000 0.452 74 S N 0.602 116.270 115.700 -0.053 0.000 2.382 74 S HA -0.177 4.291 4.470 -0.005 0.000 0.228 74 S C 1.948 176.465 174.600 -0.137 0.000 1.027 74 S CA 1.538 59.693 58.200 -0.075 0.000 0.991 74 S CB 0.054 63.215 63.200 -0.064 0.000 0.823 74 S HN -0.011 nan 8.310 nan 0.000 0.469 75 K N 0.415 120.678 120.400 -0.228 0.000 2.057 75 K HA 0.121 4.438 4.320 -0.005 0.000 0.206 75 K C 1.888 178.331 176.600 -0.260 0.000 1.050 75 K CA 0.934 57.034 56.287 -0.312 0.000 0.935 75 K CB -0.605 31.620 32.500 -0.459 0.000 0.715 75 K HN 0.264 nan 8.250 nan 0.000 0.439 76 L N 0.673 121.727 121.223 -0.282 0.000 1.990 76 L HA -0.236 4.101 4.340 -0.005 0.000 0.213 76 L C 2.092 179.030 176.870 0.114 0.000 1.072 76 L CA 2.017 56.862 54.840 0.009 0.000 0.755 76 L CB -1.217 40.856 42.059 0.024 0.000 0.889 76 L HN 0.271 nan 8.230 nan 0.000 0.432 77 T N -0.500 114.065 114.554 0.018 0.000 2.652 77 T HA -0.283 4.064 4.350 -0.005 0.000 0.267 77 T C 1.660 176.346 174.700 -0.024 0.000 1.039 77 T CA 1.776 63.883 62.100 0.011 0.000 1.153 77 T CB -0.360 68.500 68.868 -0.014 0.000 0.863 77 T HN 0.620 nan 8.240 nan 0.000 0.428 78 Q N 0.661 120.420 119.800 -0.069 0.000 2.369 78 Q HA 0.022 4.359 4.340 -0.005 0.000 0.206 78 Q C 1.969 177.896 176.000 -0.121 0.000 0.963 78 Q CA 0.910 56.661 55.803 -0.086 0.000 0.894 78 Q CB -0.283 28.396 28.738 -0.098 0.000 0.965 78 Q HN 0.370 nan 8.270 nan 0.000 0.475 79 V N -0.368 119.434 119.914 -0.187 0.000 2.575 79 V HA -0.008 4.109 4.120 -0.005 0.000 0.242 79 V C 0.068 175.877 176.094 -0.475 0.000 1.045 79 V CA 0.669 62.747 62.300 -0.370 0.000 1.065 79 V CB -0.049 31.442 31.823 -0.553 0.000 0.717 79 V HN 0.291 nan 8.190 nan 0.000 0.467 80 Y N 1.363 121.672 120.300 0.014 0.000 2.587 80 Y HA 0.552 5.099 4.550 -0.006 0.000 0.328 80 Y C 0.538 176.388 175.900 -0.083 0.000 0.980 80 Y CA -0.827 57.258 58.100 -0.025 0.000 1.272 80 Y CB 0.108 38.556 38.460 -0.020 0.000 1.094 80 Y HN 0.250 nan 8.280 nan 0.000 0.503 81 Q N 0.000 119.816 119.800 0.027 0.000 0.000 81 Q HA 0.000 4.337 4.340 -0.005 0.000 0.000 81 Q CA 0.000 55.797 55.803 -0.010 0.000 0.000 81 Q CB 0.000 28.728 28.738 -0.017 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000