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 2j00_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 0.000 176.599 176.600 -0.001 0.000 0.000 19 K CA 0.000 56.288 56.287 0.002 0.000 0.000 19 K CB 0.000 32.501 32.500 0.001 0.000 0.000 20 A N 1.584 124.404 122.820 0.000 0.000 1.558 20 A HA 0.244 4.564 4.320 -0.000 0.000 0.243 20 A C -1.508 176.075 177.584 -0.002 0.000 1.426 20 A CA -0.766 51.269 52.037 -0.005 0.000 1.328 20 A CB 0.023 19.014 19.000 -0.015 0.000 0.887 20 A HN -0.055 nan 8.150 nan 0.000 0.636 21 K N 1.680 122.086 120.400 0.010 0.000 2.378 21 K HA 0.224 4.544 4.320 -0.000 0.000 0.288 21 K C 1.545 178.158 176.600 0.022 0.000 1.057 21 K CA -0.059 56.243 56.287 0.026 0.000 0.971 21 K CB 1.072 33.596 32.500 0.040 0.000 0.975 21 K HN 0.507 nan 8.250 nan 0.000 0.475 22 V N 3.244 123.163 119.914 0.009 0.000 2.568 22 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 22 V C 2.326 178.452 176.094 0.053 0.000 1.072 22 V CA 1.913 64.180 62.300 -0.055 0.000 1.084 22 V CB -0.540 31.176 31.823 -0.178 0.000 0.676 22 V HN 0.692 nan 8.190 nan 0.000 0.469 23 K N 1.861 122.353 120.400 0.153 0.000 2.044 23 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 23 K C 1.981 178.688 176.600 0.178 0.000 1.049 23 K CA 2.317 58.739 56.287 0.224 0.000 0.927 23 K CB -0.733 31.861 32.500 0.157 0.000 0.713 23 K HN 0.393 nan 8.250 nan 0.000 0.443 24 A N -0.445 122.434 122.820 0.099 0.000 1.930 24 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 24 A C 2.148 179.769 177.584 0.062 0.000 1.176 24 A CA 1.714 53.795 52.037 0.073 0.000 0.632 24 A CB -0.991 18.035 19.000 0.043 0.000 0.819 24 A HN 0.466 nan 8.150 nan 0.000 0.445 25 T N 0.611 115.183 114.554 0.030 0.000 2.882 25 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 25 T C 0.634 175.338 174.700 0.006 0.000 1.104 25 T CA 1.389 63.484 62.100 -0.008 0.000 1.118 25 T CB -0.695 68.131 68.868 -0.070 0.000 0.831 25 T HN 0.397 nan 8.240 nan 0.000 0.529 26 L N -2.040 119.230 121.223 0.078 0.000 2.183 26 L HA 0.785 5.125 4.340 -0.000 0.000 0.253 26 L C 1.084 178.070 176.870 0.193 0.000 1.048 26 L CA -1.378 53.542 54.840 0.134 0.000 0.890 26 L CB 1.055 43.225 42.059 0.185 0.000 1.476 26 L HN -0.002 nan 8.230 nan 0.000 0.455 27 G N -1.123 107.817 108.800 0.234 0.000 3.194 27 G HA2 0.314 4.274 3.960 -0.000 0.000 0.160 27 G HA3 0.314 4.274 3.960 -0.000 0.000 0.160 27 G C -0.676 174.308 174.900 0.140 0.000 1.267 27 G CA -0.431 44.764 45.100 0.158 0.000 0.962 27 G HN 0.577 nan 8.290 nan 0.000 0.612 28 E N 1.283 121.525 120.200 0.071 0.000 1.802 28 E HA 0.246 4.596 4.350 -0.000 0.000 0.265 28 E C -1.116 175.510 176.600 0.042 0.000 1.168 28 E CA -0.187 56.205 56.400 -0.013 0.000 1.033 28 E CB -0.132 29.562 29.700 -0.010 0.000 1.095 28 E HN 0.313 nan 8.360 nan 0.000 0.436 29 F N -0.177 119.793 119.950 0.033 0.000 2.427 29 F HA 0.329 4.856 4.527 -0.000 0.000 0.346 29 F C -0.040 175.775 175.800 0.024 0.000 1.120 29 F CA -2.066 55.955 58.000 0.035 0.000 1.033 29 F CB 0.793 39.831 39.000 0.064 0.000 1.126 29 F HN -0.065 nan 8.300 nan 0.000 0.462 30 D N 6.216 126.708 120.400 0.153 0.000 2.357 30 D HA 0.013 4.653 4.640 -0.000 0.000 0.265 30 D C 0.777 177.197 176.300 0.200 0.000 1.334 30 D CA -0.177 53.869 54.000 0.076 0.000 0.984 30 D CB 0.335 41.167 40.800 0.053 0.000 1.077 30 D HN 0.758 nan 8.370 nan 0.000 0.514 31 L N 1.807 123.131 121.223 0.168 0.000 2.873 31 L HA 0.366 4.706 4.340 -0.000 0.000 0.252 31 L C 0.933 177.867 176.870 0.108 0.000 1.266 31 L CA -0.137 54.864 54.840 0.269 0.000 1.111 31 L CB -0.208 42.035 42.059 0.306 0.000 1.440 31 L HN 0.178 nan 8.230 nan 0.000 0.427 32 R N -0.110 120.444 120.500 0.091 0.000 2.590 32 R HA 0.193 4.533 4.340 -0.000 0.000 0.410 32 R C -0.557 175.802 176.300 0.099 0.000 1.010 32 R CA -0.244 55.903 56.100 0.079 0.000 1.155 32 R CB 0.359 30.690 30.300 0.052 0.000 1.455 32 R HN 0.386 nan 8.270 nan 0.000 0.567 33 D N 0.205 120.647 120.400 0.070 0.000 2.344 33 D HA 0.024 4.664 4.640 -0.000 0.000 0.239 33 D C -0.446 175.839 176.300 -0.024 0.000 1.064 33 D CA -0.727 53.247 54.000 -0.043 0.000 0.829 33 D CB 0.756 41.518 40.800 -0.063 0.000 1.129 33 D HN 0.285 nan 8.370 nan 0.000 0.506 34 Y N 2.173 122.486 120.300 0.023 0.000 2.881 34 Y HA 0.487 5.037 4.550 -0.000 0.000 0.369 34 Y C 0.915 176.828 175.900 0.022 0.000 1.066 34 Y CA -0.460 57.650 58.100 0.016 0.000 1.616 34 Y CB 0.206 38.673 38.460 0.012 0.000 1.436 34 Y HN 0.260 nan 8.280 nan 0.000 0.505 35 R N -0.064 120.347 120.500 -0.149 0.000 2.773 35 R HA 0.019 4.359 4.340 -0.000 0.000 0.196 35 R C 0.419 176.690 176.300 -0.049 0.000 0.938 35 R CA 0.288 56.325 56.100 -0.105 0.000 1.265 35 R CB -0.057 30.111 30.300 -0.219 0.000 1.668 35 R HN 0.325 nan 8.270 nan 0.000 0.583 36 N N 3.718 122.389 118.700 -0.048 0.000 3.085 36 N HA -0.059 4.681 4.740 -0.000 0.000 0.313 36 N C 1.377 176.881 175.510 -0.010 0.000 1.277 36 N CA 0.562 53.599 53.050 -0.022 0.000 1.150 36 N CB -0.084 38.399 38.487 -0.008 0.000 1.437 36 N HN 0.095 nan 8.380 nan 0.000 0.558 37 V N -1.269 118.646 119.914 0.002 0.000 2.265 37 V HA -0.419 3.701 4.120 -0.000 0.000 0.259 37 V C 1.967 178.064 176.094 0.006 0.000 1.084 37 V CA 2.085 64.395 62.300 0.017 0.000 1.076 37 V CB -0.979 30.858 31.823 0.023 0.000 0.680 37 V HN 0.387 nan 8.190 nan 0.000 0.452 38 E N 0.277 120.471 120.200 -0.010 0.000 2.108 38 E HA -0.226 4.124 4.350 -0.000 0.000 0.203 38 E C 2.220 178.787 176.600 -0.055 0.000 1.022 38 E CA 2.191 58.574 56.400 -0.029 0.000 0.823 38 E CB -0.518 29.162 29.700 -0.033 0.000 0.744 38 E HN 0.673 nan 8.360 nan 0.000 0.456 39 V N 1.588 121.464 119.914 -0.064 0.000 2.220 39 V HA -0.311 3.809 4.120 -0.000 0.000 0.242 39 V C 2.446 178.548 176.094 0.013 0.000 1.041 39 V CA 1.997 64.225 62.300 -0.120 0.000 0.990 39 V CB -0.854 30.862 31.823 -0.178 0.000 0.634 39 V HN 0.246 nan 8.190 nan 0.000 0.452 40 L N 0.019 121.306 121.223 0.107 0.000 1.997 40 L HA -0.328 4.012 4.340 -0.000 0.000 0.227 40 L C 2.582 179.623 176.870 0.285 0.000 1.087 40 L CA 2.407 57.395 54.840 0.247 0.000 0.797 40 L CB -1.006 41.103 42.059 0.083 0.000 0.902 40 L HN 0.342 nan 8.230 nan 0.000 0.441 41 K N 0.681 121.144 120.400 0.105 0.000 2.259 41 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 41 K C 2.036 178.643 176.600 0.013 0.000 1.044 41 K CA 1.597 57.917 56.287 0.056 0.000 0.931 41 K CB -0.343 32.167 32.500 0.017 0.000 0.726 41 K HN 0.152 nan 8.250 nan 0.000 0.467 42 R N -0.920 119.533 120.500 -0.078 0.000 2.316 42 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 42 R C -0.116 175.940 176.300 -0.405 0.000 1.029 42 R CA 0.488 56.408 56.100 -0.299 0.000 1.018 42 R CB 0.033 30.033 30.300 -0.499 0.000 0.888 42 R HN 0.118 nan 8.270 nan 0.000 0.471 43 F N 0.229 120.143 119.950 -0.061 0.000 2.848 43 F HA 0.290 4.817 4.527 -0.000 0.000 0.321 43 F C -0.557 175.227 175.800 -0.026 0.000 1.281 43 F CA -0.458 57.519 58.000 -0.039 0.000 1.209 43 F CB 0.869 39.847 39.000 -0.036 0.000 1.152 43 F HN -0.124 nan 8.300 nan 0.000 0.521 44 L N -0.066 121.215 121.223 0.097 0.000 3.313 44 L HA 0.210 4.550 4.340 -0.000 0.000 0.339 44 L C 0.856 177.747 176.870 0.035 0.000 1.309 44 L CA -0.183 54.699 54.840 0.070 0.000 0.867 44 L CB -0.344 41.754 42.059 0.065 0.000 1.316 44 L HN 0.314 nan 8.230 nan 0.000 0.604 45 S N -0.405 115.310 115.700 0.024 0.000 3.711 45 S HA -0.317 4.153 4.470 -0.000 0.000 0.625 45 S C 0.724 175.329 174.600 0.008 0.000 2.458 45 S CA 1.363 59.571 58.200 0.012 0.000 4.059 45 S CB -0.487 62.724 63.200 0.018 0.000 0.257 45 S HN 0.426 nan 8.310 nan 0.000 0.974 46 E N 0.527 120.733 120.200 0.010 0.000 2.921 46 E HA 0.322 4.672 4.350 -0.000 0.000 0.203 46 E C 0.213 176.822 176.600 0.015 0.000 0.975 46 E CA 0.513 56.919 56.400 0.009 0.000 1.225 46 E CB 0.859 30.561 29.700 0.004 0.000 1.048 46 E HN 0.679 nan 8.360 nan 0.000 0.477 47 T N -1.772 112.794 114.554 0.020 0.000 3.016 47 T HA 0.257 4.607 4.350 -0.000 0.000 0.271 47 T C 1.223 175.943 174.700 0.034 0.000 0.968 47 T CA 0.430 62.545 62.100 0.025 0.000 0.891 47 T CB 1.343 70.224 68.868 0.021 0.000 1.149 47 T HN 0.264 nan 8.240 nan 0.000 0.524 48 G N 2.337 111.157 108.800 0.034 0.000 2.232 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 48 G C 0.079 174.996 174.900 0.027 0.000 0.996 48 G CA -0.549 44.576 45.100 0.041 0.000 0.626 48 G HN 0.365 nan 8.290 nan 0.000 0.509 49 K N 1.413 121.827 120.400 0.023 0.000 2.524 49 K HA 0.187 4.507 4.320 -0.000 0.000 0.279 49 K C 1.226 177.839 176.600 0.020 0.000 0.993 49 K CA -0.020 56.276 56.287 0.015 0.000 1.030 49 K CB 0.779 33.289 32.500 0.017 0.000 0.891 49 K HN 0.299 nan 8.250 nan 0.000 0.488 50 I N 2.736 123.310 120.570 0.006 0.000 3.060 50 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 50 I C 0.953 177.092 176.117 0.036 0.000 1.190 50 I CA -0.265 61.043 61.300 0.014 0.000 1.363 50 I CB -0.127 37.862 38.000 -0.018 0.000 1.396 50 I HN 0.350 nan 8.210 nan 0.000 0.607 51 L N 5.184 126.446 121.223 0.065 0.000 2.325 51 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 51 L C -2.104 174.801 176.870 0.059 0.000 1.023 51 L CA -1.714 53.171 54.840 0.076 0.000 0.811 51 L CB 1.797 43.935 42.059 0.131 0.000 1.249 51 L HN 0.392 nan 8.230 nan 0.000 0.431 52 P HA 0.154 nan 4.420 nan 0.000 0.272 52 P C -0.081 177.247 177.300 0.047 0.000 1.240 52 P CA -0.402 62.719 63.100 0.035 0.000 0.791 52 P CB 0.933 32.648 31.700 0.026 0.000 0.978 53 R N 0.689 121.211 120.500 0.037 0.000 2.120 53 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 53 R C 2.248 178.575 176.300 0.045 0.000 1.123 53 R CA 1.254 57.381 56.100 0.044 0.000 0.975 53 R CB -0.403 29.915 30.300 0.030 0.000 0.866 53 R HN 0.466 nan 8.270 nan 0.000 0.446 54 R N 0.114 120.634 120.500 0.035 0.000 2.417 54 R HA -0.084 4.256 4.340 -0.000 0.000 0.220 54 R C 1.213 177.534 176.300 0.035 0.000 1.128 54 R CA 0.838 56.956 56.100 0.030 0.000 1.048 54 R CB 0.076 30.390 30.300 0.023 0.000 0.835 54 R HN 0.154 nan 8.270 nan 0.000 0.483 55 R N -2.129 118.401 120.500 0.049 0.000 3.062 55 R HA 0.032 4.372 4.340 -0.000 0.000 0.161 55 R C 2.128 178.477 176.300 0.082 0.000 0.778 55 R CA 1.289 57.420 56.100 0.051 0.000 1.168 55 R CB -0.712 29.615 30.300 0.045 0.000 1.618 55 R HN 0.233 nan 8.270 nan 0.000 0.566 56 T N -0.921 113.707 114.554 0.123 0.000 2.759 56 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 56 T C 1.575 176.378 174.700 0.171 0.000 1.042 56 T CA 1.639 63.867 62.100 0.215 0.000 1.140 56 T CB -0.480 68.515 68.868 0.212 0.000 0.864 56 T HN 0.497 nan 8.240 nan 0.000 0.455 57 G N 1.039 109.903 108.800 0.107 0.000 2.168 57 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 57 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 57 G C -0.074 174.876 174.900 0.083 0.000 0.997 57 G CA 0.355 45.504 45.100 0.082 0.000 0.708 57 G HN 0.607 nan 8.290 nan 0.000 0.520 58 L N 0.264 121.540 121.223 0.089 0.000 2.479 58 L HA 0.735 5.075 4.340 -0.000 0.000 0.249 58 L C 1.252 178.142 176.870 0.033 0.000 1.178 58 L CA 0.255 55.134 54.840 0.066 0.000 0.811 58 L CB 0.968 43.063 42.059 0.060 0.000 1.187 58 L HN 0.221 nan 8.230 nan 0.000 0.480 59 S N -0.682 115.028 115.700 0.016 0.000 2.610 59 S HA 0.533 5.003 4.470 -0.000 0.000 0.273 59 S C 1.137 175.737 174.600 -0.001 0.000 1.274 59 S CA -0.102 58.101 58.200 0.005 0.000 1.023 59 S CB 1.185 64.383 63.200 -0.003 0.000 0.962 59 S HN 0.691 nan 8.310 nan 0.000 0.523 60 A N 4.188 127.007 122.820 -0.002 0.000 1.859 60 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 60 A C 2.088 179.665 177.584 -0.012 0.000 1.209 60 A CA 2.336 54.370 52.037 -0.006 0.000 0.639 60 A CB -1.271 17.726 19.000 -0.006 0.000 0.835 60 A HN 0.982 nan 8.150 nan 0.000 0.450 61 K N -0.450 119.943 120.400 -0.013 0.000 2.107 61 K HA -0.284 4.036 4.320 -0.000 0.000 0.211 61 K C 1.964 178.551 176.600 -0.022 0.000 1.049 61 K CA 2.212 58.489 56.287 -0.017 0.000 0.927 61 K CB -0.199 32.290 32.500 -0.017 0.000 0.714 61 K HN 0.747 nan 8.250 nan 0.000 0.452 62 E N -0.162 120.024 120.200 -0.022 0.000 2.005 62 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 62 E C 2.089 178.667 176.600 -0.035 0.000 0.987 62 E CA 1.025 57.408 56.400 -0.028 0.000 0.814 62 E CB -0.190 29.498 29.700 -0.020 0.000 0.772 62 E HN 0.187 nan 8.360 nan 0.000 0.453 63 Q N 1.253 121.036 119.800 -0.028 0.000 2.224 63 Q HA -0.258 4.082 4.340 -0.000 0.000 0.213 63 Q C 1.840 177.814 176.000 -0.044 0.000 0.998 63 Q CA 1.815 57.596 55.803 -0.036 0.000 0.895 63 Q CB -0.019 28.710 28.738 -0.015 0.000 0.926 63 Q HN 0.135 nan 8.270 nan 0.000 0.417 64 R N -0.642 119.838 120.500 -0.034 0.000 2.082 64 R HA -0.090 4.250 4.340 -0.000 0.000 0.218 64 R C 2.348 178.625 176.300 -0.039 0.000 1.171 64 R CA 1.326 57.406 56.100 -0.033 0.000 0.914 64 R CB -1.094 29.191 30.300 -0.024 0.000 0.806 64 R HN 0.478 nan 8.270 nan 0.000 0.453 65 I N 0.719 121.271 120.570 -0.031 0.000 2.354 65 I HA -0.311 3.859 4.170 -0.000 0.000 0.258 65 I C 2.079 178.176 176.117 -0.034 0.000 1.111 65 I CA 1.540 62.825 61.300 -0.025 0.000 1.390 65 I CB -0.804 37.185 38.000 -0.018 0.000 1.072 65 I HN 0.160 nan 8.210 nan 0.000 0.441 66 L N 1.316 122.502 121.223 -0.062 0.000 1.982 66 L HA 0.144 4.484 4.340 -0.000 0.000 0.206 66 L C 2.703 179.513 176.870 -0.100 0.000 1.078 66 L CA 2.210 56.985 54.840 -0.110 0.000 0.749 66 L CB -1.317 40.622 42.059 -0.200 0.000 0.894 66 L HN 0.252 nan 8.230 nan 0.000 0.436 67 A N -0.554 122.211 122.820 -0.093 0.000 1.985 67 A HA -0.338 3.982 4.320 -0.000 0.000 0.223 67 A C 2.196 179.738 177.584 -0.069 0.000 1.189 67 A CA 2.423 54.413 52.037 -0.078 0.000 0.658 67 A CB -0.687 18.276 19.000 -0.062 0.000 0.820 67 A HN 0.484 nan 8.150 nan 0.000 0.464 68 K N -0.549 119.818 120.400 -0.055 0.000 1.965 68 K HA -0.066 4.254 4.320 -0.000 0.000 0.214 68 K C 2.336 178.915 176.600 -0.036 0.000 1.042 68 K CA 2.008 58.267 56.287 -0.046 0.000 0.950 68 K CB -1.392 31.087 32.500 -0.034 0.000 0.733 68 K HN 0.648 nan 8.250 nan 0.000 0.441 69 T N 0.882 115.432 114.554 -0.007 0.000 2.684 69 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 69 T C 1.833 176.552 174.700 0.033 0.000 1.032 69 T CA 1.723 63.850 62.100 0.045 0.000 1.155 69 T CB -0.579 68.333 68.868 0.073 0.000 0.857 69 T HN -0.023 nan 8.240 nan 0.000 0.457 70 I N 2.229 122.787 120.570 -0.019 0.000 2.052 70 I HA -0.171 3.999 4.170 -0.000 0.000 0.235 70 I C 2.650 178.740 176.117 -0.045 0.000 1.046 70 I CA 1.701 62.984 61.300 -0.029 0.000 1.308 70 I CB -1.270 36.692 38.000 -0.063 0.000 1.031 70 I HN 0.365 nan 8.210 nan 0.000 0.395 71 K N 0.182 120.526 120.400 -0.092 0.000 2.052 71 K HA -0.256 4.064 4.320 -0.000 0.000 0.215 71 K C 2.189 178.737 176.600 -0.087 0.000 1.053 71 K CA 1.866 58.068 56.287 -0.143 0.000 0.934 71 K CB -0.324 32.094 32.500 -0.137 0.000 0.717 71 K HN 0.285 nan 8.250 nan 0.000 0.450 72 R N 0.204 120.667 120.500 -0.062 0.000 2.122 72 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 72 R C 2.513 178.805 176.300 -0.013 0.000 1.129 72 R CA 1.755 57.807 56.100 -0.081 0.000 0.925 72 R CB -0.694 29.508 30.300 -0.163 0.000 0.850 72 R HN 0.309 nan 8.270 nan 0.000 0.431 73 A N 1.022 123.887 122.820 0.074 0.000 1.873 73 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 73 A C 2.150 179.811 177.584 0.128 0.000 1.193 73 A CA 1.814 53.940 52.037 0.150 0.000 0.629 73 A CB -0.679 18.421 19.000 0.165 0.000 0.826 73 A HN 0.319 nan 8.150 nan 0.000 0.447 74 R N -0.683 119.872 120.500 0.093 0.000 2.165 74 R HA -0.206 4.134 4.340 -0.000 0.000 0.254 74 R C 1.918 178.451 176.300 0.389 0.000 1.153 74 R CA 2.116 58.310 56.100 0.157 0.000 0.971 74 R CB -0.460 29.755 30.300 -0.141 0.000 0.878 74 R HN 0.648 nan 8.270 nan 0.000 0.449 75 I N 0.170 120.888 120.570 0.247 0.000 2.439 75 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 75 I C 1.462 177.669 176.117 0.150 0.000 1.139 75 I CA 0.482 61.938 61.300 0.260 0.000 1.438 75 I CB -0.033 38.050 38.000 0.138 0.000 1.085 75 I HN 0.208 nan 8.210 nan 0.000 0.427 76 L N 0.683 121.978 121.223 0.119 0.000 2.622 76 L HA 0.032 4.372 4.340 -0.000 0.000 0.233 76 L C 1.397 178.322 176.870 0.091 0.000 1.156 76 L CA 1.162 56.059 54.840 0.096 0.000 0.866 76 L CB -1.750 40.384 42.059 0.125 0.000 0.980 76 L HN 0.521 nan 8.230 nan 0.000 0.448 77 G N 0.302 109.171 108.800 0.116 0.000 2.212 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.255 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.255 77 G C 0.663 175.614 174.900 0.086 0.000 1.062 77 G CA 0.302 45.452 45.100 0.084 0.000 0.815 77 G HN 0.412 nan 8.290 nan 0.000 0.497 78 L N -1.574 119.715 121.223 0.111 0.000 2.858 78 L HA 0.554 4.894 4.340 -0.000 0.000 0.251 78 L C 0.720 177.646 176.870 0.094 0.000 1.149 78 L CA 0.084 54.978 54.840 0.090 0.000 0.955 78 L CB 0.560 42.673 42.059 0.091 0.000 1.289 78 L HN 0.223 nan 8.230 nan 0.000 0.542 79 L N 0.381 121.681 121.223 0.128 0.000 2.493 79 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 79 L C -2.515 174.464 176.870 0.182 0.000 0.954 79 L CA -1.531 53.381 54.840 0.120 0.000 0.844 79 L CB 2.972 45.085 42.059 0.089 0.000 1.302 79 L HN -0.263 nan 8.230 nan 0.000 0.405 80 P HA 0.026 nan 4.420 nan 0.000 0.260 80 P C 0.041 177.490 177.300 0.249 0.000 1.185 80 P CA 0.124 63.330 63.100 0.176 0.000 0.763 80 P CB 0.254 32.015 31.700 0.102 0.000 0.776 81 F N 1.281 121.239 119.950 0.012 0.000 2.259 81 F HA 0.031 4.558 4.527 0.000 0.000 0.298 81 F C 1.380 177.186 175.800 0.010 0.000 1.088 81 F CA 1.353 59.360 58.000 0.010 0.000 1.358 81 F CB 0.033 39.038 39.000 0.007 0.000 1.040 81 F HN 0.214 nan 8.300 nan 0.000 0.505 82 T N -1.063 113.622 114.554 0.218 0.000 2.775 82 T HA 0.422 4.772 4.350 -0.000 0.000 0.320 82 T C -1.856 172.892 174.700 0.080 0.000 1.597 82 T CA -0.879 61.292 62.100 0.118 0.000 1.022 82 T CB 2.106 71.039 68.868 0.108 0.000 1.485 82 T HN 0.171 nan 8.240 nan 0.000 0.494 83 E N 1.527 121.759 120.200 0.054 0.000 2.397 83 E HA 0.454 4.804 4.350 -0.000 0.000 0.293 83 E C -1.250 175.367 176.600 0.029 0.000 0.930 83 E CA -1.243 55.180 56.400 0.037 0.000 0.793 83 E CB 1.105 30.826 29.700 0.035 0.000 1.259 83 E HN 0.084 nan 8.360 nan 0.000 0.406 84 K N 1.593 122.006 120.400 0.022 0.000 2.336 84 K HA 0.175 4.495 4.320 -0.000 0.000 0.262 84 K C 0.034 176.643 176.600 0.014 0.000 0.992 84 K CA -0.553 55.744 56.287 0.017 0.000 0.927 84 K CB 0.531 33.039 32.500 0.014 0.000 0.956 84 K HN 0.576 nan 8.250 nan 0.000 0.495 85 L N 1.774 123.004 121.223 0.012 0.000 2.371 85 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 85 L C -0.820 176.054 176.870 0.007 0.000 1.124 85 L CA -0.127 54.719 54.840 0.010 0.000 0.816 85 L CB 1.137 43.202 42.059 0.009 0.000 1.129 85 L HN 0.235 nan 8.230 nan 0.000 0.448 86 V N 6.206 126.123 119.914 0.006 0.000 2.347 86 V HA 0.509 4.629 4.120 -0.000 0.000 0.280 86 V C 0.013 176.108 176.094 0.003 0.000 1.021 86 V CA -0.834 61.469 62.300 0.004 0.000 0.847 86 V CB 0.815 32.639 31.823 0.003 0.000 0.990 86 V HN 0.929 nan 8.190 nan 0.000 0.444 87 R N 3.380 123.881 120.500 0.003 0.000 1.328 87 R HA -0.194 4.146 4.340 -0.000 0.000 0.395 87 R C -0.681 175.621 176.300 0.002 0.000 1.339 87 R CA 0.796 56.897 56.100 0.002 0.000 1.351 87 R CB 0.009 30.310 30.300 0.001 0.000 3.744 87 R HN 0.862 nan 8.270 nan 0.000 0.472 88 K N 0.000 120.401 120.400 0.002 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