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 2wrk_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.598 176.600 -0.003 0.000 0.000 19 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 19 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 20 A N 1.949 124.764 122.820 -0.007 0.000 2.651 20 A HA 0.474 4.794 4.320 0.000 0.000 0.290 20 A C -1.060 176.517 177.584 -0.012 0.000 1.185 20 A CA -0.726 51.305 52.037 -0.011 0.000 0.746 20 A CB 0.588 19.575 19.000 -0.020 0.000 1.213 20 A HN -0.020 nan 8.150 nan 0.000 0.429 21 K N 2.015 122.416 120.400 0.002 0.000 2.477 21 K HA -0.018 4.302 4.320 0.000 0.000 0.275 21 K C 1.467 178.069 176.600 0.002 0.000 1.054 21 K CA 0.197 56.494 56.287 0.016 0.000 1.135 21 K CB 0.477 32.997 32.500 0.034 0.000 0.854 21 K HN 0.481 nan 8.250 nan 0.000 0.484 22 V N 3.739 123.650 119.914 -0.006 0.000 2.332 22 V HA -0.274 3.846 4.120 0.000 0.000 0.248 22 V C 2.408 178.503 176.094 0.002 0.000 1.055 22 V CA 2.008 64.261 62.300 -0.080 0.000 1.038 22 V CB -0.467 31.229 31.823 -0.212 0.000 0.651 22 V HN 0.793 nan 8.190 nan 0.000 0.450 23 K N 0.598 121.088 120.400 0.149 0.000 2.442 23 K HA -0.114 4.206 4.320 0.000 0.000 0.199 23 K C 1.653 178.302 176.600 0.080 0.000 1.044 23 K CA 1.309 57.740 56.287 0.240 0.000 0.941 23 K CB -0.158 32.503 32.500 0.268 0.000 0.759 23 K HN 0.495 nan 8.250 nan 0.000 0.472 24 A N -0.086 122.748 122.820 0.024 0.000 2.345 24 A HA 0.092 4.412 4.320 0.000 0.000 0.225 24 A C 1.104 178.655 177.584 -0.055 0.000 1.243 24 A CA 0.183 52.212 52.037 -0.014 0.000 0.875 24 A CB 0.244 19.243 19.000 -0.002 0.000 0.929 24 A HN 0.267 nan 8.150 nan 0.000 0.502 25 T N 0.005 114.507 114.554 -0.085 0.000 3.054 25 T HA 0.431 4.781 4.350 0.000 0.000 0.255 25 T C 0.241 174.849 174.700 -0.154 0.000 1.035 25 T CA 0.229 62.264 62.100 -0.108 0.000 0.941 25 T CB -0.181 68.618 68.868 -0.115 0.000 1.026 25 T HN 0.276 nan 8.240 nan 0.000 0.533 26 L N -0.533 120.552 121.223 -0.229 0.000 2.283 26 L HA 0.775 5.115 4.340 0.000 0.000 0.259 26 L C 1.076 177.712 176.870 -0.390 0.000 1.027 26 L CA -1.450 53.182 54.840 -0.345 0.000 0.828 26 L CB 1.268 43.001 42.059 -0.543 0.000 1.380 26 L HN 0.077 nan 8.230 nan 0.000 0.425 27 G N -0.461 108.130 108.800 -0.349 0.000 3.086 27 G HA2 0.243 4.203 3.960 0.000 0.000 0.159 27 G HA3 0.243 4.203 3.960 0.000 0.000 0.159 27 G C -0.468 174.242 174.900 -0.317 0.000 1.654 27 G CA -0.403 44.549 45.100 -0.247 0.000 1.078 27 G HN 0.620 nan 8.290 nan 0.000 0.558 28 E N 0.841 120.972 120.200 -0.115 0.000 2.194 28 E HA 0.382 4.732 4.350 0.000 0.000 0.284 28 E C -0.939 175.771 176.600 0.184 0.000 1.035 28 E CA -0.028 56.405 56.400 0.054 0.000 0.836 28 E CB 0.794 30.539 29.700 0.075 0.000 1.070 28 E HN 0.403 nan 8.360 nan 0.000 0.401 29 F N 0.020 119.991 119.950 0.036 0.000 2.529 29 F HA 0.401 4.928 4.527 0.000 0.000 0.320 29 F C -0.243 175.571 175.800 0.023 0.000 1.118 29 F CA -1.703 56.320 58.000 0.037 0.000 0.915 29 F CB 1.234 40.278 39.000 0.074 0.000 1.161 29 F HN 0.201 nan 8.300 nan 0.000 0.445 30 D N 5.675 126.165 120.400 0.150 0.000 2.435 30 D HA 0.133 4.773 4.640 0.000 0.000 0.230 30 D C 0.824 177.078 176.300 -0.077 0.000 1.215 30 D CA -0.471 53.539 54.000 0.017 0.000 0.947 30 D CB 0.591 41.404 40.800 0.021 0.000 1.048 30 D HN 0.650 nan 8.370 nan 0.000 0.512 31 L N 1.540 122.626 121.223 -0.228 0.000 2.994 31 L HA 0.358 4.698 4.340 0.000 0.000 0.256 31 L C 1.131 177.908 176.870 -0.156 0.000 1.315 31 L CA -0.071 54.593 54.840 -0.293 0.000 1.143 31 L CB -0.240 41.511 42.059 -0.514 0.000 1.530 31 L HN 0.155 nan 8.230 nan 0.000 0.422 32 R N -0.397 120.061 120.500 -0.070 0.000 2.556 32 R HA 0.118 4.458 4.340 0.000 0.000 0.276 32 R C 0.076 176.419 176.300 0.072 0.000 0.931 32 R CA -0.175 55.926 56.100 0.001 0.000 1.061 32 R CB 0.450 30.753 30.300 0.003 0.000 1.432 32 R HN 0.353 nan 8.270 nan 0.000 0.547 33 D N 0.761 121.160 120.400 -0.002 0.000 2.402 33 D HA -0.053 4.587 4.640 0.000 0.000 0.235 33 D C 0.029 176.272 176.300 -0.095 0.000 1.226 33 D CA -0.388 53.555 54.000 -0.094 0.000 0.918 33 D CB 0.268 41.005 40.800 -0.105 0.000 1.043 33 D HN 0.347 nan 8.370 nan 0.000 0.506 34 Y N 1.882 122.173 120.300 -0.016 0.000 2.487 34 Y HA 0.286 4.836 4.550 0.000 0.000 0.339 34 Y C 1.086 176.984 175.900 -0.003 0.000 1.191 34 Y CA -0.227 57.865 58.100 -0.014 0.000 1.279 34 Y CB -0.018 38.433 38.460 -0.015 0.000 1.122 34 Y HN 0.213 nan 8.280 nan 0.000 0.500 35 R N 0.207 120.539 120.500 -0.281 0.000 2.492 35 R HA 0.058 4.398 4.340 0.000 0.000 0.219 35 R C 0.096 176.345 176.300 -0.084 0.000 0.886 35 R CA 0.395 56.377 56.100 -0.196 0.000 1.003 35 R CB 0.011 30.113 30.300 -0.330 0.000 1.345 35 R HN 0.446 nan 8.270 nan 0.000 0.631 36 N N 2.528 121.191 118.700 -0.060 0.000 3.193 36 N HA -0.022 4.718 4.740 0.000 0.000 0.312 36 N C 1.368 176.897 175.510 0.032 0.000 1.261 36 N CA 0.040 53.086 53.050 -0.007 0.000 1.208 36 N CB -0.012 38.483 38.487 0.014 0.000 1.471 36 N HN -0.011 nan 8.380 nan 0.000 0.548 37 V N -1.256 118.672 119.914 0.023 0.000 2.256 37 V HA -0.426 3.694 4.120 0.000 0.000 0.256 37 V C 1.543 177.674 176.094 0.062 0.000 1.060 37 V CA 1.972 64.296 62.300 0.040 0.000 1.081 37 V CB -0.819 31.016 31.823 0.019 0.000 0.709 37 V HN 0.512 nan 8.190 nan 0.000 0.471 38 E N 0.394 120.619 120.200 0.041 0.000 2.517 38 E HA -0.067 4.283 4.350 0.000 0.000 0.207 38 E C 1.551 178.185 176.600 0.057 0.000 1.144 38 E CA 1.299 57.722 56.400 0.037 0.000 0.920 38 E CB -0.308 29.402 29.700 0.017 0.000 0.867 38 E HN 0.772 nan 8.360 nan 0.000 0.580 39 V N -0.618 119.364 119.914 0.112 0.000 3.001 39 V HA -0.069 4.051 4.120 0.000 0.000 0.228 39 V C 2.170 178.460 176.094 0.325 0.000 1.204 39 V CA 0.066 62.482 62.300 0.194 0.000 1.247 39 V CB -0.452 31.519 31.823 0.246 0.000 1.093 39 V HN 0.121 nan 8.190 nan 0.000 0.504 40 L N 0.611 122.021 121.223 0.312 0.000 1.990 40 L HA -0.239 4.101 4.340 0.000 0.000 0.213 40 L C 2.522 179.607 176.870 0.358 0.000 1.072 40 L CA 2.165 57.222 54.840 0.361 0.000 0.755 40 L CB -0.784 41.369 42.059 0.157 0.000 0.889 40 L HN 0.333 nan 8.230 nan 0.000 0.432 41 K N 0.684 121.192 120.400 0.180 0.000 2.385 41 K HA -0.243 4.077 4.320 0.000 0.000 0.202 41 K C 1.939 178.590 176.600 0.085 0.000 1.044 41 K CA 1.392 57.745 56.287 0.109 0.000 0.933 41 K CB -0.273 32.261 32.500 0.056 0.000 0.744 41 K HN 0.118 nan 8.250 nan 0.000 0.479 42 R N -1.030 119.510 120.500 0.065 0.000 2.320 42 R HA 0.075 4.415 4.340 0.000 0.000 0.211 42 R C 0.098 176.204 176.300 -0.324 0.000 0.931 42 R CA 0.196 56.203 56.100 -0.155 0.000 1.071 42 R CB 0.133 30.265 30.300 -0.279 0.000 1.025 42 R HN 0.170 nan 8.270 nan 0.000 0.495 43 F N -1.034 118.944 119.950 0.047 0.000 2.746 43 F HA 0.220 4.747 4.527 0.000 0.000 0.320 43 F C -0.110 175.710 175.800 0.034 0.000 1.097 43 F CA -0.461 57.566 58.000 0.044 0.000 1.195 43 F CB 0.758 39.786 39.000 0.046 0.000 1.056 43 F HN -0.104 nan 8.300 nan 0.000 0.562 44 L N 1.342 122.672 121.223 0.178 0.000 2.648 44 L HA 0.248 4.588 4.340 0.000 0.000 0.238 44 L C 1.368 178.283 176.870 0.075 0.000 1.316 44 L CA -0.692 54.219 54.840 0.119 0.000 1.241 44 L CB -1.620 40.497 42.059 0.097 0.000 1.499 44 L HN 0.262 nan 8.230 nan 0.000 0.411 45 S N -0.056 115.686 115.700 0.069 0.000 4.029 45 S HA -0.368 4.102 4.470 0.000 0.000 0.538 45 S C 1.292 175.911 174.600 0.033 0.000 1.017 45 S CA 1.702 59.929 58.200 0.045 0.000 3.445 45 S CB -0.212 63.016 63.200 0.046 0.000 2.294 45 S HN 0.502 nan 8.310 nan 0.000 0.633 46 E N -0.495 119.723 120.200 0.031 0.000 2.444 46 E HA 0.197 4.547 4.350 0.000 0.000 0.203 46 E C 2.399 179.016 176.600 0.029 0.000 0.847 46 E CA 1.035 57.449 56.400 0.024 0.000 1.142 46 E CB -0.929 28.781 29.700 0.018 0.000 1.125 46 E HN 0.770 nan 8.360 nan 0.000 0.521 47 T N -0.114 114.460 114.554 0.033 0.000 2.977 47 T HA 0.037 4.387 4.350 0.000 0.000 0.271 47 T C 1.345 176.074 174.700 0.048 0.000 1.105 47 T CA 1.382 63.504 62.100 0.037 0.000 1.116 47 T CB -0.016 68.874 68.868 0.036 0.000 0.878 47 T HN 0.412 nan 8.240 nan 0.000 0.509 48 G N 0.926 109.757 108.800 0.051 0.000 2.205 48 G HA2 -0.172 3.788 3.960 0.000 0.000 0.180 48 G HA3 -0.172 3.788 3.960 0.000 0.000 0.180 48 G C 0.034 174.980 174.900 0.077 0.000 1.004 48 G CA -0.514 44.624 45.100 0.062 0.000 0.670 48 G HN 0.468 nan 8.290 nan 0.000 0.496 49 K N 0.752 121.194 120.400 0.069 0.000 2.380 49 K HA 0.366 4.686 4.320 0.000 0.000 0.267 49 K C 0.812 177.459 176.600 0.079 0.000 0.990 49 K CA -0.169 56.160 56.287 0.070 0.000 0.946 49 K CB 0.693 33.225 32.500 0.054 0.000 0.937 49 K HN 0.142 nan 8.250 nan 0.000 0.491 50 I N 3.840 124.456 120.570 0.076 0.000 2.436 50 I HA 0.038 4.208 4.170 0.000 0.000 0.289 50 I C 0.537 176.704 176.117 0.084 0.000 1.083 50 I CA -0.044 61.306 61.300 0.084 0.000 1.372 50 I CB -0.661 37.372 38.000 0.055 0.000 1.408 50 I HN 0.450 nan 8.210 nan 0.000 0.516 51 L N 8.327 129.620 121.223 0.116 0.000 2.483 51 L HA 0.134 4.474 4.340 0.000 0.000 0.275 51 L C -1.913 175.013 176.870 0.093 0.000 1.220 51 L CA -1.147 53.756 54.840 0.105 0.000 0.833 51 L CB -0.232 41.904 42.059 0.128 0.000 1.102 51 L HN 0.394 nan 8.230 nan 0.000 0.490 52 P HA 0.213 nan 4.420 nan 0.000 0.276 52 P C -0.148 177.193 177.300 0.068 0.000 1.244 52 P CA -0.543 62.590 63.100 0.056 0.000 0.801 52 P CB 0.634 32.360 31.700 0.042 0.000 1.006 53 R N 1.241 121.773 120.500 0.054 0.000 2.127 53 R HA -0.149 4.191 4.340 0.000 0.000 0.238 53 R C 1.804 178.138 176.300 0.058 0.000 1.134 53 R CA 1.251 57.386 56.100 0.059 0.000 0.975 53 R CB -0.447 29.877 30.300 0.039 0.000 0.865 53 R HN 0.470 nan 8.270 nan 0.000 0.447 54 R N 0.231 120.759 120.500 0.046 0.000 2.316 54 R HA -0.075 4.265 4.340 0.000 0.000 0.232 54 R C 1.568 177.894 176.300 0.044 0.000 1.137 54 R CA 0.867 56.990 56.100 0.039 0.000 1.012 54 R CB -0.083 30.235 30.300 0.031 0.000 0.859 54 R HN 0.191 nan 8.270 nan 0.000 0.474 55 R N -0.726 119.810 120.500 0.059 0.000 2.789 55 R HA 0.033 4.373 4.340 0.000 0.000 0.166 55 R C 2.347 178.702 176.300 0.091 0.000 0.957 55 R CA 1.439 57.575 56.100 0.061 0.000 1.084 55 R CB -0.959 29.375 30.300 0.056 0.000 1.312 55 R HN 0.267 nan 8.270 nan 0.000 0.546 56 T N -1.082 113.561 114.554 0.148 0.000 2.822 56 T HA -0.125 4.225 4.350 0.000 0.000 0.270 56 T C 1.596 176.426 174.700 0.217 0.000 1.064 56 T CA 1.878 64.134 62.100 0.260 0.000 1.131 56 T CB -0.417 68.657 68.868 0.342 0.000 0.858 56 T HN 0.538 nan 8.240 nan 0.000 0.483 57 G N 0.699 109.581 108.800 0.135 0.000 2.196 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.268 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.268 57 G C 0.048 175.018 174.900 0.116 0.000 0.975 57 G CA 0.430 45.597 45.100 0.112 0.000 0.648 57 G HN 0.648 nan 8.290 nan 0.000 0.538 58 L N 1.243 122.542 121.223 0.126 0.000 2.468 58 L HA 0.555 4.895 4.340 0.000 0.000 0.253 58 L C 1.620 178.516 176.870 0.042 0.000 1.237 58 L CA 0.842 55.728 54.840 0.078 0.000 0.823 58 L CB 0.470 42.540 42.059 0.019 0.000 1.124 58 L HN 0.553 nan 8.230 nan 0.000 0.504 59 S N -0.527 115.184 115.700 0.018 0.000 2.590 59 S HA 0.655 5.125 4.470 0.000 0.000 0.282 59 S C 0.986 175.585 174.600 -0.003 0.000 1.136 59 S CA -0.099 58.108 58.200 0.012 0.000 1.030 59 S CB 0.411 63.617 63.200 0.009 0.000 1.195 59 S HN 0.643 nan 8.310 nan 0.000 0.506 60 A N 1.249 124.066 122.820 -0.004 0.000 1.821 60 A HA -0.026 4.294 4.320 0.000 0.000 0.215 60 A C 2.160 179.731 177.584 -0.021 0.000 1.216 60 A CA 1.827 53.859 52.037 -0.009 0.000 0.615 60 A CB -1.480 17.517 19.000 -0.006 0.000 0.862 60 A HN 0.920 nan 8.150 nan 0.000 0.450 61 K N -0.279 120.108 120.400 -0.022 0.000 2.059 61 K HA -0.264 4.056 4.320 0.000 0.000 0.212 61 K C 1.966 178.535 176.600 -0.052 0.000 1.050 61 K CA 2.061 58.329 56.287 -0.032 0.000 0.927 61 K CB -0.286 32.197 32.500 -0.027 0.000 0.714 61 K HN 0.610 nan 8.250 nan 0.000 0.447 62 E N 0.122 120.291 120.200 -0.053 0.000 2.065 62 E HA -0.314 4.036 4.350 0.000 0.000 0.201 62 E C 2.190 178.721 176.600 -0.116 0.000 1.016 62 E CA 2.000 58.348 56.400 -0.087 0.000 0.818 62 E CB -0.101 29.562 29.700 -0.061 0.000 0.749 62 E HN 0.303 nan 8.360 nan 0.000 0.453 63 Q N 0.851 120.602 119.800 -0.081 0.000 2.030 63 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 63 Q C 1.985 177.929 176.000 -0.094 0.000 0.986 63 Q CA 1.750 57.499 55.803 -0.089 0.000 0.843 63 Q CB -0.044 28.668 28.738 -0.043 0.000 0.904 63 Q HN 0.133 nan 8.270 nan 0.000 0.420 64 R N 0.133 120.593 120.500 -0.068 0.000 2.115 64 R HA -0.186 4.154 4.340 0.000 0.000 0.239 64 R C 2.464 178.720 176.300 -0.073 0.000 1.133 64 R CA 2.093 58.158 56.100 -0.059 0.000 0.935 64 R CB -1.126 29.147 30.300 -0.044 0.000 0.853 64 R HN 0.607 nan 8.270 nan 0.000 0.433 65 I N -0.667 119.852 120.570 -0.085 0.000 2.454 65 I HA -0.190 3.980 4.170 0.000 0.000 0.254 65 I C 2.293 178.338 176.117 -0.120 0.000 1.156 65 I CA 1.162 62.409 61.300 -0.090 0.000 1.433 65 I CB -0.390 37.555 38.000 -0.091 0.000 1.082 65 I HN 0.071 nan 8.210 nan 0.000 0.432 66 L N 2.269 123.389 121.223 -0.171 0.000 2.007 66 L HA 0.075 4.415 4.340 0.000 0.000 0.205 66 L C 2.804 179.582 176.870 -0.154 0.000 1.073 66 L CA 2.138 56.836 54.840 -0.237 0.000 0.744 66 L CB -0.965 40.867 42.059 -0.379 0.000 0.898 66 L HN 0.232 nan 8.230 nan 0.000 0.435 67 A N -0.352 122.396 122.820 -0.119 0.000 1.929 67 A HA -0.356 3.964 4.320 0.000 0.000 0.221 67 A C 2.287 179.847 177.584 -0.041 0.000 1.211 67 A CA 2.493 54.491 52.037 -0.064 0.000 0.657 67 A CB -0.759 18.213 19.000 -0.046 0.000 0.827 67 A HN 0.474 nan 8.150 nan 0.000 0.462 68 K N -0.668 119.704 120.400 -0.046 0.000 1.963 68 K HA -0.103 4.217 4.320 0.000 0.000 0.216 68 K C 2.430 179.018 176.600 -0.020 0.000 1.045 68 K CA 2.214 58.482 56.287 -0.032 0.000 0.954 68 K CB -1.161 31.315 32.500 -0.039 0.000 0.732 68 K HN 0.688 nan 8.250 nan 0.000 0.442 69 T N 0.229 114.770 114.554 -0.020 0.000 2.594 69 T HA -0.266 4.084 4.350 0.000 0.000 0.266 69 T C 1.923 176.646 174.700 0.038 0.000 1.070 69 T CA 2.279 64.395 62.100 0.026 0.000 1.166 69 T CB -1.031 67.858 68.868 0.036 0.000 0.862 69 T HN 0.246 nan 8.240 nan 0.000 0.436 70 I N 1.444 122.016 120.570 0.003 0.000 2.381 70 I HA -0.244 3.926 4.170 0.000 0.000 0.255 70 I C 2.777 178.925 176.117 0.052 0.000 1.140 70 I CA 1.827 63.141 61.300 0.023 0.000 1.404 70 I CB -0.491 37.512 38.000 0.005 0.000 1.075 70 I HN 0.371 nan 8.210 nan 0.000 0.433 71 K N 0.367 120.801 120.400 0.056 0.000 2.116 71 K HA -0.053 4.267 4.320 0.000 0.000 0.203 71 K C 2.261 178.915 176.600 0.090 0.000 1.052 71 K CA 0.707 57.056 56.287 0.104 0.000 0.952 71 K CB -0.079 32.469 32.500 0.079 0.000 0.729 71 K HN 0.234 nan 8.250 nan 0.000 0.446 72 R N 0.849 121.371 120.500 0.037 0.000 2.088 72 R HA -0.136 4.204 4.340 0.000 0.000 0.232 72 R C 2.459 178.786 176.300 0.045 0.000 1.136 72 R CA 1.581 57.679 56.100 -0.004 0.000 0.926 72 R CB -0.575 29.664 30.300 -0.101 0.000 0.837 72 R HN 0.189 nan 8.270 nan 0.000 0.429 73 A N 1.287 124.165 122.820 0.096 0.000 1.896 73 A HA -0.295 4.025 4.320 0.000 0.000 0.220 73 A C 2.128 179.703 177.584 -0.015 0.000 1.206 73 A CA 1.982 54.069 52.037 0.083 0.000 0.647 73 A CB -0.675 18.366 19.000 0.069 0.000 0.828 73 A HN 0.303 nan 8.150 nan 0.000 0.455 74 R N -0.760 119.704 120.500 -0.059 0.000 2.112 74 R HA -0.184 4.156 4.340 0.000 0.000 0.242 74 R C 2.071 178.197 176.300 -0.290 0.000 1.137 74 R CA 2.037 57.970 56.100 -0.278 0.000 0.944 74 R CB -0.600 29.586 30.300 -0.190 0.000 0.857 74 R HN 0.647 nan 8.270 nan 0.000 0.435 75 I N 0.768 121.333 120.570 -0.009 0.000 2.335 75 I HA -0.247 3.923 4.170 0.000 0.000 0.251 75 I C 1.424 177.546 176.117 0.008 0.000 1.129 75 I CA 0.786 62.133 61.300 0.078 0.000 1.402 75 I CB -0.188 37.877 38.000 0.107 0.000 1.069 75 I HN 0.193 nan 8.210 nan 0.000 0.424 76 L N 0.661 121.881 121.223 -0.006 0.000 2.627 76 L HA 0.114 4.454 4.340 0.000 0.000 0.233 76 L C 1.781 178.634 176.870 -0.028 0.000 1.144 76 L CA 1.033 55.878 54.840 0.009 0.000 0.892 76 L CB -1.644 40.449 42.059 0.056 0.000 1.039 76 L HN 0.489 nan 8.230 nan 0.000 0.442 77 G N 0.099 108.843 108.800 -0.094 0.000 2.175 77 G HA2 -0.332 3.628 3.960 0.000 0.000 0.265 77 G HA3 -0.332 3.628 3.960 0.000 0.000 0.265 77 G C 1.103 175.946 174.900 -0.095 0.000 0.979 77 G CA 0.650 45.678 45.100 -0.119 0.000 0.663 77 G HN 0.445 nan 8.290 nan 0.000 0.533 78 L N -0.914 120.267 121.223 -0.069 0.000 2.599 78 L HA 0.454 4.794 4.340 0.000 0.000 0.230 78 L C 1.140 177.978 176.870 -0.054 0.000 1.141 78 L CA 0.487 55.304 54.840 -0.038 0.000 0.877 78 L CB 0.014 42.074 42.059 0.002 0.000 1.009 78 L HN 0.276 nan 8.230 nan 0.000 0.447 79 L N -0.631 120.523 121.223 -0.115 0.000 2.518 79 L HA 0.448 4.788 4.340 0.000 0.000 0.257 79 L C -2.621 174.111 176.870 -0.231 0.000 0.980 79 L CA -1.589 53.180 54.840 -0.118 0.000 0.837 79 L CB 3.233 45.252 42.059 -0.068 0.000 1.410 79 L HN -0.268 nan 8.230 nan 0.000 0.410 80 P HA 0.243 nan 4.420 nan 0.000 0.282 80 P C -0.002 177.233 177.300 -0.109 0.000 1.249 80 P CA -0.196 62.811 63.100 -0.155 0.000 0.806 80 P CB 0.956 32.632 31.700 -0.040 0.000 0.984 81 F N -0.027 119.935 119.950 0.019 0.000 2.473 81 F HA 0.097 4.624 4.527 0.000 0.000 0.294 81 F C 1.497 177.307 175.800 0.017 0.000 1.103 81 F CA 0.704 58.714 58.000 0.016 0.000 1.442 81 F CB 0.623 39.630 39.000 0.012 0.000 1.097 81 F HN 0.331 nan 8.300 nan 0.000 0.547 82 T N -0.080 114.589 114.554 0.191 0.000 2.907 82 T HA 0.321 4.671 4.350 0.000 0.000 0.344 82 T C -2.111 172.633 174.700 0.074 0.000 1.675 82 T CA -0.793 61.376 62.100 0.114 0.000 1.076 82 T CB 1.548 70.480 68.868 0.107 0.000 1.483 82 T HN 0.270 nan 8.240 nan 0.000 0.487 83 E N 2.302 122.533 120.200 0.052 0.000 2.352 83 E HA 0.552 4.902 4.350 0.000 0.000 0.280 83 E C -1.206 175.413 176.600 0.031 0.000 0.930 83 E CA -1.364 55.058 56.400 0.036 0.000 0.765 83 E CB 1.290 31.006 29.700 0.026 0.000 1.219 83 E HN 0.267 nan 8.360 nan 0.000 0.434 84 K N 1.490 121.906 120.400 0.026 0.000 2.295 84 K HA 0.206 4.526 4.320 0.000 0.000 0.270 84 K C 0.044 176.655 176.600 0.018 0.000 1.011 84 K CA -0.639 55.661 56.287 0.021 0.000 0.953 84 K CB 0.695 33.206 32.500 0.018 0.000 0.956 84 K HN 0.510 nan 8.250 nan 0.000 0.477 85 L N 2.115 123.348 121.223 0.016 0.000 2.452 85 L HA 0.148 4.488 4.340 0.000 0.000 0.267 85 L C -0.709 176.168 176.870 0.011 0.000 1.188 85 L CA -0.042 54.807 54.840 0.014 0.000 0.821 85 L CB 1.024 43.091 42.059 0.013 0.000 1.102 85 L HN 0.304 nan 8.230 nan 0.000 0.470 86 V N 4.369 124.288 119.914 0.009 0.000 2.628 86 V HA 0.597 4.717 4.120 0.000 0.000 0.306 86 V C -0.104 175.994 176.094 0.006 0.000 1.045 86 V CA -1.082 61.222 62.300 0.007 0.000 0.905 86 V CB 1.324 33.150 31.823 0.006 0.000 0.997 86 V HN 0.808 nan 8.190 nan 0.000 0.436 87 R N 2.467 122.971 120.500 0.005 0.000 1.709 87 R HA -0.119 4.221 4.340 0.000 0.000 0.388 87 R C -0.807 175.496 176.300 0.005 0.000 1.255 87 R CA 0.232 56.335 56.100 0.004 0.000 1.080 87 R CB -0.142 30.160 30.300 0.004 0.000 3.200 87 R HN 0.774 nan 8.270 nan 0.000 0.488 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543