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 3knn_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 0.000 176.590 176.600 -0.016 0.000 0.000 19 K CA 0.000 56.281 56.287 -0.010 0.000 0.000 19 K CB 0.000 32.494 32.500 -0.009 0.000 0.000 20 A N 1.241 124.052 122.820 -0.015 0.000 2.012 20 A HA -0.151 4.169 4.320 0.000 0.000 0.504 20 A C -0.797 176.769 177.584 -0.030 0.000 0.596 20 A CA 0.557 52.581 52.037 -0.022 0.000 0.413 20 A CB -0.724 18.259 19.000 -0.029 0.000 2.918 20 A HN 0.124 nan 8.150 nan 0.000 0.406 21 K N 3.361 123.749 120.400 -0.020 0.000 2.264 21 K HA 0.410 4.730 4.320 0.000 0.000 0.277 21 K C 1.605 178.181 176.600 -0.041 0.000 1.067 21 K CA -0.192 56.082 56.287 -0.021 0.000 0.900 21 K CB 1.338 33.842 32.500 0.007 0.000 1.124 21 K HN 0.601 nan 8.250 nan 0.000 0.469 22 V N 3.101 122.947 119.914 -0.113 0.000 2.285 22 V HA -0.421 3.699 4.120 0.000 0.000 0.260 22 V C 2.404 178.444 176.094 -0.091 0.000 1.089 22 V CA 2.479 64.637 62.300 -0.236 0.000 1.082 22 V CB -0.656 30.814 31.823 -0.587 0.000 0.681 22 V HN 0.803 nan 8.190 nan 0.000 0.452 23 K N 1.000 121.431 120.400 0.052 0.000 2.034 23 K HA -0.246 4.074 4.320 0.000 0.000 0.214 23 K C 2.032 178.713 176.600 0.135 0.000 1.051 23 K CA 2.405 58.807 56.287 0.191 0.000 0.931 23 K CB -0.900 31.695 32.500 0.158 0.000 0.715 23 K HN 0.451 nan 8.250 nan 0.000 0.446 24 A N -0.192 122.667 122.820 0.065 0.000 1.902 24 A HA -0.133 4.187 4.320 0.000 0.000 0.217 24 A C 2.287 179.898 177.584 0.044 0.000 1.181 24 A CA 2.248 54.313 52.037 0.047 0.000 0.623 24 A CB -1.247 17.767 19.000 0.023 0.000 0.818 24 A HN 0.530 nan 8.150 nan 0.000 0.443 25 T N 0.237 114.802 114.554 0.018 0.000 2.620 25 T HA -0.149 4.201 4.350 0.000 0.000 0.267 25 T C 0.917 175.637 174.700 0.033 0.000 1.044 25 T CA 1.481 63.580 62.100 -0.002 0.000 1.161 25 T CB -0.432 68.399 68.868 -0.062 0.000 0.862 25 T HN 0.328 nan 8.240 nan 0.000 0.438 26 L N -0.847 120.432 121.223 0.093 0.000 2.376 26 L HA 0.614 4.954 4.340 0.000 0.000 0.267 26 L C 1.322 178.315 176.870 0.204 0.000 1.035 26 L CA -0.910 54.023 54.840 0.154 0.000 0.800 26 L CB 0.953 43.129 42.059 0.195 0.000 1.290 26 L HN 0.242 nan 8.230 nan 0.000 0.462 27 G N -0.858 108.069 108.800 0.212 0.000 2.773 27 G HA2 0.157 4.117 3.960 0.000 0.000 0.186 27 G HA3 0.157 4.117 3.960 0.000 0.000 0.186 27 G C -0.606 174.395 174.900 0.168 0.000 1.411 27 G CA -0.382 44.810 45.100 0.153 0.000 1.054 27 G HN 0.602 nan 8.290 nan 0.000 0.579 28 E N 0.189 120.439 120.200 0.083 0.000 2.159 28 E HA 0.348 4.698 4.350 0.000 0.000 0.272 28 E C -0.979 175.683 176.600 0.103 0.000 1.138 28 E CA -0.366 56.040 56.400 0.009 0.000 0.915 28 E CB -0.281 29.417 29.700 -0.003 0.000 1.028 28 E HN 0.289 nan 8.360 nan 0.000 0.423 29 F N 1.816 121.777 119.950 0.017 0.000 2.599 29 F HA 0.412 4.939 4.527 0.000 0.000 0.311 29 F C -0.962 174.834 175.800 -0.006 0.000 1.076 29 F CA -1.782 56.223 58.000 0.009 0.000 0.937 29 F CB 1.099 40.114 39.000 0.026 0.000 1.282 29 F HN 0.113 nan 8.300 nan 0.000 0.460 30 D N 3.631 124.171 120.400 0.234 0.000 2.441 30 D HA 0.180 4.820 4.640 0.000 0.000 0.221 30 D C 0.720 177.147 176.300 0.211 0.000 1.156 30 D CA -0.524 53.544 54.000 0.113 0.000 0.896 30 D CB 0.588 41.421 40.800 0.055 0.000 1.028 30 D HN 0.800 nan 8.370 nan 0.000 0.509 31 L N 1.477 122.827 121.223 0.210 0.000 2.798 31 L HA 0.296 4.636 4.340 0.000 0.000 0.254 31 L C 1.317 178.225 176.870 0.063 0.000 1.176 31 L CA 0.040 54.998 54.840 0.197 0.000 0.991 31 L CB -0.146 42.020 42.059 0.179 0.000 1.225 31 L HN 0.131 nan 8.230 nan 0.000 0.420 32 R N 0.207 120.742 120.500 0.058 0.000 2.225 32 R HA 0.086 4.426 4.340 0.000 0.000 0.194 32 R C 0.493 176.836 176.300 0.071 0.000 0.957 32 R CA 0.073 56.206 56.100 0.054 0.000 1.042 32 R CB 0.154 30.478 30.300 0.040 0.000 1.004 32 R HN 0.400 nan 8.270 nan 0.000 0.509 33 D N 0.799 121.204 120.400 0.008 0.000 2.342 33 D HA -0.097 4.543 4.640 0.000 0.000 0.260 33 D C -0.011 176.214 176.300 -0.126 0.000 1.278 33 D CA -0.225 53.699 54.000 -0.126 0.000 0.910 33 D CB 0.323 41.048 40.800 -0.124 0.000 1.079 33 D HN 0.362 nan 8.370 nan 0.000 0.496 34 Y N 2.210 122.495 120.300 -0.025 0.000 2.473 34 Y HA 0.254 4.804 4.550 0.000 0.000 0.329 34 Y C 1.237 177.114 175.900 -0.038 0.000 1.207 34 Y CA -0.204 57.873 58.100 -0.039 0.000 1.266 34 Y CB -0.044 38.395 38.460 -0.035 0.000 1.091 34 Y HN 0.232 nan 8.280 nan 0.000 0.501 35 R N 0.189 120.549 120.500 -0.234 0.000 2.470 35 R HA 0.072 4.412 4.340 0.000 0.000 0.210 35 R C 0.375 176.615 176.300 -0.101 0.000 0.873 35 R CA 0.291 56.295 56.100 -0.160 0.000 1.015 35 R CB -0.023 30.121 30.300 -0.260 0.000 1.348 35 R HN 0.332 nan 8.270 nan 0.000 0.650 36 N N 3.749 122.386 118.700 -0.104 0.000 2.926 36 N HA -0.049 4.691 4.740 0.000 0.000 0.284 36 N C 1.516 176.984 175.510 -0.070 0.000 1.303 36 N CA 0.515 53.518 53.050 -0.078 0.000 1.062 36 N CB -0.252 38.191 38.487 -0.073 0.000 1.389 36 N HN 0.035 nan 8.380 nan 0.000 0.538 37 V N -0.940 118.941 119.914 -0.055 0.000 2.308 37 V HA -0.477 3.643 4.120 0.000 0.000 0.252 37 V C 1.916 177.986 176.094 -0.039 0.000 1.066 37 V CA 2.401 64.676 62.300 -0.041 0.000 1.104 37 V CB -1.234 30.571 31.823 -0.031 0.000 0.786 37 V HN 0.427 nan 8.190 nan 0.000 0.473 38 E N 0.400 120.576 120.200 -0.040 0.000 2.108 38 E HA -0.222 4.128 4.350 0.000 0.000 0.203 38 E C 2.181 178.750 176.600 -0.051 0.000 1.022 38 E CA 2.018 58.394 56.400 -0.040 0.000 0.823 38 E CB -0.589 29.087 29.700 -0.040 0.000 0.744 38 E HN 0.665 nan 8.360 nan 0.000 0.456 39 V N 1.346 121.209 119.914 -0.085 0.000 2.223 39 V HA -0.327 3.793 4.120 0.000 0.000 0.246 39 V C 2.355 178.429 176.094 -0.033 0.000 1.045 39 V CA 2.239 64.447 62.300 -0.153 0.000 1.004 39 V CB -0.779 30.883 31.823 -0.269 0.000 0.641 39 V HN 0.174 nan 8.190 nan 0.000 0.457 40 L N 0.067 121.259 121.223 -0.051 0.000 2.051 40 L HA -0.216 4.124 4.340 0.000 0.000 0.214 40 L C 2.345 179.347 176.870 0.219 0.000 1.076 40 L CA 2.089 56.958 54.840 0.048 0.000 0.758 40 L CB -1.179 40.837 42.059 -0.072 0.000 0.890 40 L HN 0.311 nan 8.230 nan 0.000 0.433 41 K N 0.637 121.082 120.400 0.076 0.000 2.362 41 K HA -0.191 4.129 4.320 0.000 0.000 0.202 41 K C 2.082 178.705 176.600 0.038 0.000 1.045 41 K CA 1.238 57.552 56.287 0.045 0.000 0.936 41 K CB -0.321 32.177 32.500 -0.002 0.000 0.747 41 K HN 0.223 nan 8.250 nan 0.000 0.467 42 R N -0.998 119.517 120.500 0.025 0.000 2.313 42 R HA 0.054 4.394 4.340 0.000 0.000 0.199 42 R C 0.268 176.348 176.300 -0.367 0.000 0.958 42 R CA 0.309 56.302 56.100 -0.179 0.000 1.047 42 R CB 0.021 30.149 30.300 -0.287 0.000 0.955 42 R HN 0.145 nan 8.270 nan 0.000 0.481 43 F N -0.470 119.448 119.950 -0.053 0.000 2.678 43 F HA 0.249 4.776 4.527 -0.000 0.000 0.305 43 F C 0.016 175.805 175.800 -0.019 0.000 1.090 43 F CA -0.232 57.752 58.000 -0.027 0.000 1.272 43 F CB 0.568 39.554 39.000 -0.023 0.000 1.060 43 F HN -0.162 nan 8.300 nan 0.000 0.576 44 L N 0.731 122.015 121.223 0.102 0.000 2.272 44 L HA 0.356 4.696 4.340 0.000 0.000 0.289 44 L C 0.838 177.723 176.870 0.025 0.000 1.032 44 L CA -0.862 54.014 54.840 0.061 0.000 0.810 44 L CB 1.274 43.357 42.059 0.040 0.000 1.205 44 L HN 0.076 nan 8.230 nan 0.000 0.422 45 S N 1.833 117.550 115.700 0.028 0.000 2.580 45 S HA -0.021 4.449 4.470 0.000 0.000 0.261 45 S C 1.196 175.802 174.600 0.011 0.000 1.366 45 S CA -0.282 57.926 58.200 0.014 0.000 0.996 45 S CB 0.621 63.834 63.200 0.021 0.000 0.902 45 S HN 0.735 nan 8.310 nan 0.000 0.566 46 E N 0.604 120.807 120.200 0.005 0.000 2.401 46 E HA -0.114 4.236 4.350 0.000 0.000 0.199 46 E C 1.147 177.755 176.600 0.012 0.000 1.023 46 E CA 1.409 57.811 56.400 0.004 0.000 0.859 46 E CB -1.357 28.343 29.700 0.000 0.000 0.780 46 E HN 0.762 nan 8.360 nan 0.000 0.523 47 T N -0.881 113.684 114.554 0.019 0.000 3.057 47 T HA 0.343 4.693 4.350 0.000 0.000 0.254 47 T C 1.439 176.160 174.700 0.035 0.000 1.094 47 T CA 0.623 62.739 62.100 0.026 0.000 1.088 47 T CB 0.543 69.428 68.868 0.028 0.000 0.934 47 T HN 0.453 nan 8.240 nan 0.000 0.497 48 G N 1.833 110.652 108.800 0.032 0.000 2.307 48 G HA2 -0.206 3.754 3.960 0.000 0.000 0.210 48 G HA3 -0.206 3.754 3.960 0.000 0.000 0.210 48 G C 0.070 174.997 174.900 0.043 0.000 1.005 48 G CA -0.590 44.531 45.100 0.035 0.000 0.634 48 G HN 0.481 nan 8.290 nan 0.000 0.496 49 K N 1.669 122.099 120.400 0.051 0.000 2.524 49 K HA 0.236 4.556 4.320 0.000 0.000 0.279 49 K C 1.129 177.762 176.600 0.054 0.000 0.993 49 K CA -0.213 56.108 56.287 0.057 0.000 1.030 49 K CB 0.769 33.299 32.500 0.050 0.000 0.891 49 K HN 0.217 nan 8.250 nan 0.000 0.488 50 I N 2.726 123.332 120.570 0.059 0.000 3.141 50 I HA -0.184 3.986 4.170 0.000 0.000 0.295 50 I C 0.844 177.005 176.117 0.073 0.000 1.252 50 I CA 0.549 61.890 61.300 0.069 0.000 1.406 50 I CB -0.311 37.726 38.000 0.061 0.000 1.333 50 I HN 0.485 nan 8.210 nan 0.000 0.594 51 L N 6.326 127.609 121.223 0.100 0.000 2.289 51 L HA 0.324 4.664 4.340 0.000 0.000 0.285 51 L C -1.742 175.179 176.870 0.085 0.000 1.049 51 L CA -1.638 53.254 54.840 0.087 0.000 0.804 51 L CB 1.337 43.451 42.059 0.093 0.000 1.195 51 L HN 0.464 nan 8.230 nan 0.000 0.428 52 P HA -0.049 nan 4.420 nan 0.000 0.272 52 P C 0.088 177.426 177.300 0.065 0.000 1.243 52 P CA -0.227 62.905 63.100 0.053 0.000 0.803 52 P CB 0.844 32.566 31.700 0.037 0.000 0.974 53 R N 0.258 120.792 120.500 0.057 0.000 2.115 53 R HA -0.088 4.252 4.340 0.000 0.000 0.230 53 R C 2.559 178.893 176.300 0.055 0.000 1.111 53 R CA 1.175 57.313 56.100 0.064 0.000 0.976 53 R CB -0.223 30.107 30.300 0.050 0.000 0.870 53 R HN 0.386 nan 8.270 nan 0.000 0.445 54 R N 0.038 120.562 120.500 0.040 0.000 2.171 54 R HA -0.194 4.146 4.340 0.000 0.000 0.232 54 R C 2.266 178.584 176.300 0.030 0.000 1.116 54 R CA 1.924 58.042 56.100 0.029 0.000 0.901 54 R CB -0.541 29.772 30.300 0.021 0.000 0.850 54 R HN 0.148 nan 8.270 nan 0.000 0.431 55 R N 0.313 120.827 120.500 0.024 0.000 2.097 55 R HA -0.153 4.187 4.340 0.000 0.000 0.236 55 R C 2.653 178.963 176.300 0.017 0.000 1.135 55 R CA 2.271 58.376 56.100 0.008 0.000 0.934 55 R CB -1.520 28.778 30.300 -0.003 0.000 0.846 55 R HN 0.586 nan 8.270 nan 0.000 0.431 56 T N -2.400 112.198 114.554 0.073 0.000 2.685 56 T HA -0.174 4.176 4.350 0.000 0.000 0.268 56 T C 1.801 176.594 174.700 0.155 0.000 1.034 56 T CA 2.341 64.543 62.100 0.170 0.000 1.149 56 T CB -0.630 68.409 68.868 0.284 0.000 0.860 56 T HN 0.556 nan 8.240 nan 0.000 0.449 57 G N 1.080 109.943 108.800 0.105 0.000 2.302 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 57 G C 0.077 175.035 174.900 0.096 0.000 0.995 57 G CA 0.399 45.550 45.100 0.084 0.000 0.622 57 G HN 0.736 nan 8.290 nan 0.000 0.538 58 L N 1.351 122.657 121.223 0.140 0.000 2.483 58 L HA 0.516 4.856 4.340 0.000 0.000 0.277 58 L C 1.536 178.444 176.870 0.063 0.000 1.248 58 L CA 1.042 55.947 54.840 0.109 0.000 0.825 58 L CB 0.308 42.443 42.059 0.127 0.000 1.096 58 L HN 0.351 nan 8.230 nan 0.000 0.512 59 S N 0.313 116.036 115.700 0.038 0.000 2.634 59 S HA 0.385 4.855 4.470 0.000 0.000 0.254 59 S C 1.269 175.884 174.600 0.024 0.000 1.299 59 S CA 0.117 58.332 58.200 0.024 0.000 0.974 59 S CB 0.560 63.766 63.200 0.010 0.000 1.001 59 S HN 0.692 nan 8.310 nan 0.000 0.584 60 A N 1.419 124.250 122.820 0.017 0.000 1.824 60 A HA -0.054 4.266 4.320 0.000 0.000 0.215 60 A C 2.145 179.736 177.584 0.011 0.000 1.209 60 A CA 1.972 54.018 52.037 0.015 0.000 0.614 60 A CB -1.346 17.660 19.000 0.011 0.000 0.852 60 A HN 0.953 nan 8.150 nan 0.000 0.447 61 K N -0.160 120.243 120.400 0.006 0.000 2.034 61 K HA -0.271 4.049 4.320 0.000 0.000 0.214 61 K C 1.945 178.544 176.600 -0.001 0.000 1.051 61 K CA 2.104 58.391 56.287 0.001 0.000 0.931 61 K CB -0.332 32.166 32.500 -0.003 0.000 0.715 61 K HN 0.634 nan 8.250 nan 0.000 0.446 62 E N 0.138 120.337 120.200 -0.002 0.000 2.065 62 E HA -0.313 4.037 4.350 0.000 0.000 0.201 62 E C 2.239 178.837 176.600 -0.003 0.000 1.016 62 E CA 1.807 58.203 56.400 -0.006 0.000 0.818 62 E CB -0.159 29.541 29.700 -0.001 0.000 0.749 62 E HN 0.347 nan 8.360 nan 0.000 0.453 63 Q N 1.179 120.987 119.800 0.014 0.000 2.014 63 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 63 Q C 1.922 177.923 176.000 0.001 0.000 0.993 63 Q CA 1.823 57.636 55.803 0.017 0.000 0.850 63 Q CB -0.103 28.655 28.738 0.034 0.000 0.916 63 Q HN 0.137 nan 8.270 nan 0.000 0.417 64 R N -0.347 120.155 120.500 0.004 0.000 2.293 64 R HA -0.042 4.298 4.340 0.000 0.000 0.219 64 R C 1.850 178.146 176.300 -0.006 0.000 1.091 64 R CA 1.096 57.196 56.100 0.001 0.000 1.004 64 R CB -0.209 30.093 30.300 0.004 0.000 0.865 64 R HN 0.417 nan 8.270 nan 0.000 0.469 65 I N -0.253 120.310 120.570 -0.011 0.000 3.228 65 I HA -0.111 4.059 4.170 0.000 0.000 0.279 65 I C 1.852 177.954 176.117 -0.025 0.000 1.221 65 I CA 0.089 61.382 61.300 -0.012 0.000 1.458 65 I CB 0.063 38.057 38.000 -0.011 0.000 1.105 65 I HN 0.091 nan 8.210 nan 0.000 0.445 66 L N 1.663 122.857 121.223 -0.049 0.000 2.004 66 L HA 0.056 4.396 4.340 0.000 0.000 0.205 66 L C 2.674 179.503 176.870 -0.068 0.000 1.089 66 L CA 2.207 56.986 54.840 -0.101 0.000 0.756 66 L CB -0.999 40.956 42.059 -0.173 0.000 0.900 66 L HN 0.159 nan 8.230 nan 0.000 0.440 67 A N -0.174 122.621 122.820 -0.042 0.000 1.916 67 A HA -0.415 3.905 4.320 0.000 0.000 0.224 67 A C 2.270 179.845 177.584 -0.015 0.000 1.366 67 A CA 2.955 54.982 52.037 -0.016 0.000 0.692 67 A CB -1.030 17.972 19.000 0.003 0.000 0.841 67 A HN 0.520 nan 8.150 nan 0.000 0.480 68 K N -0.650 119.743 120.400 -0.012 0.000 2.001 68 K HA -0.133 4.187 4.320 0.000 0.000 0.214 68 K C 2.244 178.836 176.600 -0.012 0.000 1.050 68 K CA 2.169 58.451 56.287 -0.010 0.000 0.934 68 K CB -1.227 31.269 32.500 -0.007 0.000 0.718 68 K HN 0.793 nan 8.250 nan 0.000 0.443 69 T N -0.359 114.193 114.554 -0.004 0.000 2.849 69 T HA -0.108 4.242 4.350 0.000 0.000 0.270 69 T C 1.657 176.363 174.700 0.010 0.000 1.066 69 T CA 1.100 63.216 62.100 0.027 0.000 1.130 69 T CB -0.235 68.655 68.868 0.037 0.000 0.864 69 T HN -0.049 nan 8.240 nan 0.000 0.481 70 I N 1.359 121.911 120.570 -0.029 0.000 2.480 70 I HA 0.087 4.257 4.170 0.000 0.000 0.251 70 I C 2.363 178.442 176.117 -0.064 0.000 1.124 70 I CA 0.855 62.127 61.300 -0.046 0.000 1.444 70 I CB -0.880 37.091 38.000 -0.048 0.000 1.098 70 I HN 0.302 nan 8.210 nan 0.000 0.428 71 K N 0.584 120.958 120.400 -0.043 0.000 2.211 71 K HA -0.051 4.269 4.320 0.000 0.000 0.203 71 K C 2.087 178.653 176.600 -0.057 0.000 1.050 71 K CA 0.704 56.968 56.287 -0.039 0.000 0.945 71 K CB -0.076 32.432 32.500 0.012 0.000 0.732 71 K HN 0.177 nan 8.250 nan 0.000 0.451 72 R N -0.004 120.462 120.500 -0.057 0.000 2.280 72 R HA -0.008 4.332 4.340 0.000 0.000 0.207 72 R C 1.728 177.983 176.300 -0.075 0.000 1.043 72 R CA 0.786 56.824 56.100 -0.102 0.000 1.006 72 R CB 0.097 30.303 30.300 -0.157 0.000 0.885 72 R HN 0.176 nan 8.270 nan 0.000 0.467 73 A N 0.296 123.089 122.820 -0.045 0.000 1.984 73 A HA 0.041 4.361 4.320 0.000 0.000 0.203 73 A C 1.737 179.244 177.584 -0.129 0.000 1.292 73 A CA -0.069 51.952 52.037 -0.026 0.000 0.782 73 A CB 0.093 19.090 19.000 -0.005 0.000 0.924 73 A HN 0.122 nan 8.150 nan 0.000 0.475 74 R N -0.103 120.243 120.500 -0.257 0.000 2.303 74 R HA 0.032 4.372 4.340 0.000 0.000 0.225 74 R C 1.346 177.387 176.300 -0.432 0.000 1.114 74 R CA 1.309 57.051 56.100 -0.597 0.000 1.007 74 R CB -0.342 29.372 30.300 -0.977 0.000 0.861 74 R HN 0.533 nan 8.270 nan 0.000 0.471 75 I N -0.708 119.782 120.570 -0.134 0.000 2.927 75 I HA -0.105 4.065 4.170 0.000 0.000 0.268 75 I C 1.299 177.422 176.117 0.010 0.000 1.153 75 I CA 0.222 61.538 61.300 0.027 0.000 1.459 75 I CB 0.182 38.197 38.000 0.025 0.000 1.149 75 I HN 0.079 nan 8.210 nan 0.000 0.443 76 L N 0.883 122.093 121.223 -0.022 0.000 2.599 76 L HA 0.202 4.542 4.340 0.000 0.000 0.230 76 L C 1.511 178.387 176.870 0.010 0.000 1.141 76 L CA 1.061 55.903 54.840 0.004 0.000 0.877 76 L CB -0.965 41.111 42.059 0.028 0.000 1.009 76 L HN 0.433 nan 8.230 nan 0.000 0.447 77 G N -1.050 107.743 108.800 -0.011 0.000 2.176 77 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 77 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 77 G C 1.007 175.892 174.900 -0.024 0.000 0.979 77 G CA 0.461 45.556 45.100 -0.007 0.000 0.641 77 G HN 0.363 nan 8.290 nan 0.000 0.530 78 L N -0.157 121.048 121.223 -0.029 0.000 2.599 78 L HA 0.486 4.826 4.340 0.000 0.000 0.230 78 L C 0.923 177.760 176.870 -0.054 0.000 1.141 78 L CA 0.442 55.267 54.840 -0.025 0.000 0.877 78 L CB 0.014 42.075 42.059 0.003 0.000 1.009 78 L HN 0.229 nan 8.230 nan 0.000 0.447 79 L N 0.052 121.211 121.223 -0.106 0.000 2.466 79 L HA 0.461 4.801 4.340 0.000 0.000 0.258 79 L C -2.462 174.294 176.870 -0.190 0.000 0.973 79 L CA -1.644 53.116 54.840 -0.132 0.000 0.826 79 L CB 3.225 45.193 42.059 -0.152 0.000 1.372 79 L HN -0.223 nan 8.230 nan 0.000 0.409 80 P HA 0.146 nan 4.420 nan 0.000 0.275 80 P C -0.073 177.166 177.300 -0.101 0.000 1.228 80 P CA -0.144 62.915 63.100 -0.068 0.000 0.786 80 P CB 1.112 32.806 31.700 -0.010 0.000 0.927 81 F N 0.585 120.541 119.950 0.011 0.000 2.317 81 F HA 0.131 4.658 4.527 0.000 0.000 0.290 81 F C 0.953 176.760 175.800 0.011 0.000 1.075 81 F CA 1.288 59.294 58.000 0.010 0.000 1.380 81 F CB 0.199 39.204 39.000 0.007 0.000 1.093 81 F HN 0.244 nan 8.300 nan 0.000 0.524 82 T N 0.336 115.017 114.554 0.211 0.000 3.128 82 T HA 0.315 4.665 4.350 0.000 0.000 0.363 82 T C -1.633 173.115 174.700 0.079 0.000 1.610 82 T CA -0.973 61.199 62.100 0.119 0.000 1.126 82 T CB 2.158 71.087 68.868 0.101 0.000 1.416 82 T HN 0.126 nan 8.240 nan 0.000 0.480 83 E N 1.714 121.946 120.200 0.053 0.000 2.466 83 E HA 0.237 4.587 4.350 0.000 0.000 0.308 83 E C -1.065 175.551 176.600 0.027 0.000 0.933 83 E CA -1.237 55.185 56.400 0.038 0.000 0.800 83 E CB 0.869 30.589 29.700 0.034 0.000 1.434 83 E HN 0.164 nan 8.360 nan 0.000 0.389 84 K N 2.036 122.450 120.400 0.023 0.000 2.543 84 K HA -0.016 4.304 4.320 0.000 0.000 0.279 84 K C 0.524 177.132 176.600 0.014 0.000 1.001 84 K CA -0.192 56.106 56.287 0.018 0.000 1.088 84 K CB 0.329 32.837 32.500 0.014 0.000 0.863 84 K HN 0.533 nan 8.250 nan 0.000 0.488 85 L N 2.775 124.005 121.223 0.012 0.000 2.472 85 L HA -0.058 4.282 4.340 0.000 0.000 0.273 85 L C -0.358 176.516 176.870 0.007 0.000 1.254 85 L CA 0.200 55.045 54.840 0.009 0.000 0.823 85 L CB 0.606 42.669 42.059 0.007 0.000 1.096 85 L HN 0.362 nan 8.230 nan 0.000 0.521 86 V N 5.192 125.109 119.914 0.005 0.000 2.406 86 V HA 0.411 4.531 4.120 0.000 0.000 0.272 86 V C -0.354 175.741 176.094 0.003 0.000 1.043 86 V CA -0.714 61.588 62.300 0.004 0.000 0.915 86 V CB 0.576 32.401 31.823 0.003 0.000 0.988 86 V HN 0.916 nan 8.190 nan 0.000 0.466 87 R N 3.354 123.856 120.500 0.003 0.000 1.669 87 R HA -0.190 4.150 4.340 0.000 0.000 0.371 87 R C -1.217 175.085 176.300 0.002 0.000 1.277 87 R CA 0.760 56.862 56.100 0.002 0.000 1.232 87 R CB -1.076 29.225 30.300 0.002 0.000 3.486 87 R HN 0.877 nan 8.270 nan 0.000 0.481 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543