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 2uxc_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.300 177.300 0.001 0.000 0.000 16 P CA 0.000 63.100 63.100 0.001 0.000 0.000 16 P CB 0.000 31.700 31.700 -0.000 0.000 0.000 17 S N -0.530 115.169 115.700 -0.001 0.000 3.990 17 S HA -0.079 4.391 4.470 -0.000 0.000 0.346 17 S C 0.100 174.698 174.600 -0.003 0.000 1.030 17 S CA 0.657 58.856 58.200 -0.002 0.000 1.011 17 S CB -1.253 61.947 63.200 0.001 0.000 0.863 17 S HN 0.523 nan 8.310 nan 0.000 0.485 18 R N 0.569 121.066 120.500 -0.004 0.000 2.791 18 R HA 0.240 4.580 4.340 -0.000 0.000 0.357 18 R C 1.134 177.429 176.300 -0.008 0.000 1.173 18 R CA 0.249 56.347 56.100 -0.005 0.000 1.060 18 R CB 0.305 30.603 30.300 -0.003 0.000 1.406 18 R HN 0.598 nan 8.270 nan 0.000 0.580 19 K N -0.513 119.879 120.400 -0.012 0.000 2.244 19 K HA 0.426 4.746 4.320 -0.000 0.000 0.200 19 K C 0.702 177.290 176.600 -0.020 0.000 1.052 19 K CA 0.682 56.959 56.287 -0.017 0.000 0.980 19 K CB 0.453 32.941 32.500 -0.021 0.000 0.838 19 K HN 0.081 nan 8.250 nan 0.000 0.481 20 A N -0.727 122.080 122.820 -0.021 0.000 2.341 20 A HA 0.590 4.910 4.320 -0.000 0.000 0.285 20 A C -1.795 175.773 177.584 -0.027 0.000 1.005 20 A CA -0.834 51.189 52.037 -0.023 0.000 0.546 20 A CB -0.075 18.905 19.000 -0.033 0.000 1.546 20 A HN -0.011 nan 8.150 nan 0.000 0.670 21 K N 0.047 120.429 120.400 -0.030 0.000 2.637 21 K HA 0.549 4.869 4.320 -0.000 0.000 0.248 21 K C 0.636 177.200 176.600 -0.061 0.000 0.971 21 K CA 0.080 56.351 56.287 -0.028 0.000 0.858 21 K CB 1.448 33.954 32.500 0.010 0.000 1.170 21 K HN 0.956 nan 8.250 nan 0.000 0.443 22 V N 3.004 122.824 119.914 -0.157 0.000 2.313 22 V HA -0.452 3.668 4.120 -0.000 0.000 0.261 22 V C 2.196 178.180 176.094 -0.183 0.000 1.096 22 V CA 2.520 64.614 62.300 -0.342 0.000 1.090 22 V CB -0.480 30.850 31.823 -0.822 0.000 0.683 22 V HN 0.778 nan 8.190 nan 0.000 0.452 23 K N 0.295 120.725 120.400 0.050 0.000 2.001 23 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 23 K C 2.296 178.991 176.600 0.158 0.000 1.048 23 K CA 1.431 57.871 56.287 0.255 0.000 0.932 23 K CB -0.408 32.272 32.500 0.299 0.000 0.715 23 K HN 0.405 nan 8.250 nan 0.000 0.437 24 A N 0.935 123.805 122.820 0.083 0.000 1.869 24 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 24 A C 1.493 179.102 177.584 0.042 0.000 1.203 24 A CA 2.186 54.256 52.037 0.054 0.000 0.638 24 A CB -1.287 17.729 19.000 0.027 0.000 0.831 24 A HN 0.459 nan 8.150 nan 0.000 0.450 25 T N 0.594 115.152 114.554 0.006 0.000 4.578 25 T HA 0.446 4.796 4.350 -0.000 0.000 0.236 25 T C -0.481 174.215 174.700 -0.007 0.000 1.038 25 T CA 0.743 62.833 62.100 -0.016 0.000 1.067 25 T CB -1.079 67.753 68.868 -0.059 0.000 1.390 25 T HN 0.429 nan 8.240 nan 0.000 1.076 26 L N -0.099 121.154 121.223 0.050 0.000 3.186 26 L HA 0.592 4.932 4.340 -0.000 0.000 0.297 26 L C -0.250 176.715 176.870 0.158 0.000 0.904 26 L CA -0.332 54.565 54.840 0.096 0.000 1.061 26 L CB 0.230 42.361 42.059 0.119 0.000 1.643 26 L HN 0.387 nan 8.230 nan 0.000 0.370 27 G N -0.504 108.433 108.800 0.229 0.000 3.247 27 G HA2 0.546 4.506 3.960 -0.000 0.000 0.199 27 G HA3 0.546 4.506 3.960 -0.000 0.000 0.199 27 G C -1.310 173.736 174.900 0.242 0.000 1.172 27 G CA -0.456 44.757 45.100 0.190 0.000 0.844 27 G HN 0.483 nan 8.290 nan 0.000 0.619 28 E N 0.647 120.917 120.200 0.117 0.000 2.328 28 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 28 E C -0.734 175.942 176.600 0.126 0.000 1.057 28 E CA 0.272 56.688 56.400 0.027 0.000 0.916 28 E CB 0.136 29.839 29.700 0.004 0.000 0.993 28 E HN 0.412 nan 8.360 nan 0.000 0.446 29 F N -0.441 119.518 119.950 0.014 0.000 2.631 29 F HA 0.479 5.006 4.527 -0.000 0.000 0.308 29 F C -0.765 175.029 175.800 -0.011 0.000 1.097 29 F CA -1.743 56.261 58.000 0.007 0.000 0.952 29 F CB 1.324 40.340 39.000 0.027 0.000 1.307 29 F HN 0.037 nan 8.300 nan 0.000 0.450 30 D N 2.711 123.226 120.400 0.192 0.000 2.411 30 D HA 0.262 4.902 4.640 -0.000 0.000 0.225 30 D C 0.869 177.274 176.300 0.175 0.000 1.156 30 D CA -0.068 53.979 54.000 0.078 0.000 0.874 30 D CB 0.791 41.613 40.800 0.035 0.000 1.034 30 D HN 0.748 nan 8.370 nan 0.000 0.502 31 L N 2.881 124.180 121.223 0.126 0.000 2.263 31 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 31 L C 2.235 179.144 176.870 0.065 0.000 1.111 31 L CA 0.893 55.820 54.840 0.145 0.000 0.773 31 L CB -0.107 41.974 42.059 0.037 0.000 0.906 31 L HN 0.396 nan 8.230 nan 0.000 0.439 32 R N -0.359 120.170 120.500 0.048 0.000 2.310 32 R HA -0.041 4.299 4.340 -0.000 0.000 0.202 32 R C 0.057 176.393 176.300 0.061 0.000 0.933 32 R CA -0.038 56.096 56.100 0.056 0.000 1.054 32 R CB 0.083 30.407 30.300 0.041 0.000 0.985 32 R HN 0.096 nan 8.270 nan 0.000 0.489 33 D N 0.361 120.772 120.400 0.018 0.000 2.422 33 D HA -0.059 4.581 4.640 -0.000 0.000 0.227 33 D C 0.274 176.526 176.300 -0.079 0.000 1.190 33 D CA -0.418 53.526 54.000 -0.093 0.000 0.905 33 D CB 0.339 41.094 40.800 -0.075 0.000 1.034 33 D HN 0.266 nan 8.370 nan 0.000 0.507 34 Y N 1.768 122.062 120.300 -0.009 0.000 2.519 34 Y HA 0.271 4.821 4.550 -0.000 0.000 0.311 34 Y C 1.144 177.032 175.900 -0.021 0.000 1.207 34 Y CA -0.047 58.039 58.100 -0.022 0.000 1.289 34 Y CB -0.053 38.394 38.460 -0.022 0.000 1.059 34 Y HN 0.216 nan 8.280 nan 0.000 0.507 35 R N 0.210 120.591 120.500 -0.198 0.000 2.394 35 R HA 0.068 4.408 4.340 -0.000 0.000 0.220 35 R C 0.307 176.568 176.300 -0.065 0.000 0.887 35 R CA 0.055 56.087 56.100 -0.113 0.000 1.034 35 R CB 0.100 30.267 30.300 -0.223 0.000 1.179 35 R HN 0.353 nan 8.270 nan 0.000 0.561 36 N N 1.950 120.607 118.700 -0.071 0.000 2.950 36 N HA -0.028 4.712 4.740 -0.000 0.000 0.313 36 N C 0.988 176.478 175.510 -0.032 0.000 1.213 36 N CA -0.413 52.610 53.050 -0.046 0.000 1.184 36 N CB 0.391 38.856 38.487 -0.038 0.000 1.454 36 N HN -0.074 nan 8.380 nan 0.000 0.532 37 V N 1.912 121.813 119.914 -0.023 0.000 2.250 37 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 37 V C 2.343 178.425 176.094 -0.020 0.000 1.060 37 V CA 1.947 64.237 62.300 -0.016 0.000 1.030 37 V CB -0.538 31.278 31.823 -0.012 0.000 0.643 37 V HN 0.711 nan 8.190 nan 0.000 0.445 38 E N 0.127 120.312 120.200 -0.024 0.000 2.147 38 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 38 E C 2.251 178.827 176.600 -0.041 0.000 1.005 38 E CA 1.823 58.205 56.400 -0.029 0.000 0.810 38 E CB -1.098 28.587 29.700 -0.026 0.000 0.736 38 E HN 0.507 nan 8.360 nan 0.000 0.460 39 V N 0.853 120.735 119.914 -0.053 0.000 2.500 39 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 39 V C 2.422 178.505 176.094 -0.018 0.000 1.039 39 V CA 0.686 62.930 62.300 -0.093 0.000 1.053 39 V CB -0.249 31.465 31.823 -0.181 0.000 0.695 39 V HN 0.139 nan 8.190 nan 0.000 0.463 40 L N -0.024 121.196 121.223 -0.006 0.000 1.989 40 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 40 L C 2.576 179.522 176.870 0.127 0.000 1.071 40 L CA 2.269 57.147 54.840 0.064 0.000 0.749 40 L CB -0.846 41.213 42.059 -0.001 0.000 0.890 40 L HN 0.255 nan 8.230 nan 0.000 0.431 41 K N -0.376 120.046 120.400 0.037 0.000 2.242 41 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 41 K C 2.142 178.738 176.600 -0.006 0.000 1.045 41 K CA 1.167 57.461 56.287 0.011 0.000 0.930 41 K CB -0.257 32.234 32.500 -0.015 0.000 0.726 41 K HN 0.227 nan 8.250 nan 0.000 0.462 42 R N 0.033 120.512 120.500 -0.035 0.000 2.152 42 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 42 R C 1.494 177.593 176.300 -0.336 0.000 1.117 42 R CA 1.113 57.087 56.100 -0.210 0.000 0.981 42 R CB -0.275 29.817 30.300 -0.347 0.000 0.870 42 R HN 0.255 nan 8.270 nan 0.000 0.451 43 F N 0.106 120.009 119.950 -0.078 0.000 2.692 43 F HA 0.240 4.767 4.527 0.000 0.000 0.303 43 F C 0.744 176.522 175.800 -0.037 0.000 1.114 43 F CA -0.014 57.954 58.000 -0.052 0.000 1.361 43 F CB 0.125 39.095 39.000 -0.050 0.000 1.063 43 F HN -0.222 nan 8.300 nan 0.000 0.550 44 L N -0.373 120.889 121.223 0.064 0.000 2.331 44 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 44 L C 0.788 177.660 176.870 0.003 0.000 1.022 44 L CA -0.986 53.875 54.840 0.036 0.000 0.812 44 L CB 1.679 43.749 42.059 0.019 0.000 1.257 44 L HN 0.033 nan 8.230 nan 0.000 0.435 45 S N 0.538 116.243 115.700 0.009 0.000 2.617 45 S HA 0.060 4.530 4.470 -0.000 0.000 0.255 45 S C 0.844 175.441 174.600 -0.005 0.000 1.318 45 S CA -0.412 57.788 58.200 -0.000 0.000 0.978 45 S CB 0.606 63.811 63.200 0.009 0.000 0.961 45 S HN 0.636 nan 8.310 nan 0.000 0.582 46 E N 0.510 120.706 120.200 -0.006 0.000 2.171 46 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 46 E C 1.171 177.772 176.600 0.001 0.000 0.997 46 E CA 1.651 58.048 56.400 -0.006 0.000 0.810 46 E CB -0.753 28.944 29.700 -0.005 0.000 0.738 46 E HN 0.669 nan 8.360 nan 0.000 0.467 47 T N -1.544 113.014 114.554 0.007 0.000 3.367 47 T HA 0.387 4.737 4.350 -0.000 0.000 0.330 47 T C 1.274 175.984 174.700 0.016 0.000 1.269 47 T CA 0.102 62.211 62.100 0.015 0.000 0.912 47 T CB 0.208 69.088 68.868 0.020 0.000 2.087 47 T HN 0.229 nan 8.240 nan 0.000 0.562 48 G N 0.086 108.902 108.800 0.025 0.000 3.651 48 G HA2 0.258 4.218 3.960 -0.000 0.000 0.279 48 G HA3 0.258 4.218 3.960 -0.000 0.000 0.279 48 G C 0.034 174.948 174.900 0.022 0.000 1.024 48 G CA -0.297 44.815 45.100 0.019 0.000 0.813 48 G HN 0.311 nan 8.290 nan 0.000 0.518 49 K N 0.509 120.926 120.400 0.028 0.000 2.237 49 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 49 K C -0.123 176.498 176.600 0.035 0.000 1.015 49 K CA -0.328 55.979 56.287 0.033 0.000 0.949 49 K CB 1.807 34.326 32.500 0.032 0.000 0.976 49 K HN 0.056 nan 8.250 nan 0.000 0.472 50 I N 4.226 124.820 120.570 0.040 0.000 2.452 50 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 50 I C 0.342 176.498 176.117 0.065 0.000 1.079 50 I CA -0.258 61.075 61.300 0.056 0.000 1.387 50 I CB 0.186 38.215 38.000 0.047 0.000 1.404 50 I HN 0.333 nan 8.210 nan 0.000 0.522 51 L N 8.709 129.983 121.223 0.085 0.000 2.514 51 L HA 0.064 4.404 4.340 -0.000 0.000 0.280 51 L C -2.013 174.905 176.870 0.080 0.000 1.223 51 L CA -1.253 53.630 54.840 0.072 0.000 0.864 51 L CB -0.353 41.744 42.059 0.063 0.000 1.118 51 L HN 0.335 nan 8.230 nan 0.000 0.494 52 P HA 0.113 nan 4.420 nan 0.000 0.272 52 P C 0.243 177.582 177.300 0.065 0.000 1.230 52 P CA -0.408 62.723 63.100 0.051 0.000 0.788 52 P CB 0.552 32.272 31.700 0.035 0.000 0.949 53 R N 1.565 122.101 120.500 0.061 0.000 2.105 53 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 53 R C 1.929 178.264 176.300 0.058 0.000 1.135 53 R CA 1.605 57.747 56.100 0.069 0.000 0.967 53 R CB -0.423 29.910 30.300 0.055 0.000 0.861 53 R HN 0.508 nan 8.270 nan 0.000 0.442 54 R N 0.282 120.807 120.500 0.041 0.000 2.341 54 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 54 R C 1.653 177.968 176.300 0.025 0.000 1.082 54 R CA 1.059 57.176 56.100 0.030 0.000 1.017 54 R CB -0.210 30.103 30.300 0.021 0.000 0.860 54 R HN 0.031 nan 8.270 nan 0.000 0.473 55 R N -0.101 120.417 120.500 0.029 0.000 2.140 55 R HA 0.109 4.449 4.340 -0.000 0.000 0.200 55 R C 2.113 178.418 176.300 0.008 0.000 1.069 55 R CA 1.565 57.670 56.100 0.009 0.000 1.088 55 R CB -0.727 29.573 30.300 0.001 0.000 1.012 55 R HN 0.507 nan 8.270 nan 0.000 0.500 56 T N -1.707 112.885 114.554 0.063 0.000 2.720 56 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 56 T C 1.507 176.296 174.700 0.149 0.000 1.037 56 T CA 1.644 63.828 62.100 0.141 0.000 1.144 56 T CB -0.399 68.673 68.868 0.340 0.000 0.864 56 T HN 0.453 nan 8.240 nan 0.000 0.444 57 G N 1.147 110.016 108.800 0.116 0.000 2.136 57 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 57 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 57 G C -0.041 174.937 174.900 0.130 0.000 0.989 57 G CA 0.313 45.473 45.100 0.100 0.000 0.682 57 G HN 0.671 nan 8.290 nan 0.000 0.522 58 L N 0.486 121.802 121.223 0.155 0.000 2.448 58 L HA 0.708 5.048 4.340 -0.000 0.000 0.258 58 L C 1.387 178.301 176.870 0.075 0.000 1.104 58 L CA -0.267 54.651 54.840 0.131 0.000 0.800 58 L CB 1.305 43.452 42.059 0.146 0.000 1.241 58 L HN 0.409 nan 8.230 nan 0.000 0.472 59 S N -0.571 115.158 115.700 0.049 0.000 2.713 59 S HA 0.471 4.941 4.470 -0.000 0.000 0.283 59 S C 0.811 175.425 174.600 0.024 0.000 1.161 59 S CA -0.177 58.041 58.200 0.030 0.000 0.999 59 S CB 1.590 64.799 63.200 0.015 0.000 1.039 59 S HN 0.676 nan 8.310 nan 0.000 0.548 60 A N 1.284 124.115 122.820 0.018 0.000 1.892 60 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 60 A C 2.145 179.734 177.584 0.008 0.000 1.188 60 A CA 2.117 54.163 52.037 0.014 0.000 0.631 60 A CB -1.102 nan 19.000 nan 0.000 0.822 60 A HN 0.939 nan 8.150 nan 0.000 0.447 61 K N -0.401 120.001 120.400 0.003 0.000 2.025 61 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 61 K C 1.988 178.583 176.600 -0.008 0.000 1.049 61 K CA 1.608 57.893 56.287 -0.004 0.000 0.933 61 K CB -0.186 32.309 32.500 -0.008 0.000 0.714 61 K HN 0.664 nan 8.250 nan 0.000 0.438 62 E N 0.319 120.515 120.200 -0.008 0.000 2.007 62 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 62 E C 2.135 178.725 176.600 -0.017 0.000 0.999 62 E CA 1.457 57.848 56.400 -0.016 0.000 0.811 62 E CB -0.154 29.543 29.700 -0.006 0.000 0.762 62 E HN 0.253 nan 8.360 nan 0.000 0.450 63 Q N 1.364 121.165 119.800 0.002 0.000 2.197 63 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 63 Q C 1.983 177.978 176.000 -0.008 0.000 0.993 63 Q CA 1.873 57.679 55.803 0.004 0.000 0.883 63 Q CB -0.167 28.589 28.738 0.031 0.000 0.916 63 Q HN 0.095 nan 8.270 nan 0.000 0.418 64 R N -0.623 119.874 120.500 -0.005 0.000 2.115 64 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 64 R C 2.021 178.314 176.300 -0.012 0.000 1.111 64 R CA 1.341 57.438 56.100 -0.005 0.000 0.976 64 R CB -0.113 30.186 30.300 -0.002 0.000 0.870 64 R HN 0.428 nan 8.270 nan 0.000 0.445 65 I N 0.352 120.911 120.570 -0.018 0.000 2.400 65 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 65 I C 2.243 178.341 176.117 -0.031 0.000 1.109 65 I CA 0.282 61.571 61.300 -0.019 0.000 1.425 65 I CB -0.269 37.720 38.000 -0.018 0.000 1.094 65 I HN 0.178 nan 8.210 nan 0.000 0.425 66 L N 1.806 122.992 121.223 -0.062 0.000 1.978 66 L HA -0.280 4.060 4.340 -0.000 0.000 0.218 66 L C 2.659 179.485 176.870 -0.074 0.000 1.075 66 L CA 2.422 57.192 54.840 -0.116 0.000 0.767 66 L CB -0.859 41.073 42.059 -0.211 0.000 0.890 66 L HN 0.238 nan 8.230 nan 0.000 0.434 67 A N -0.745 122.047 122.820 -0.047 0.000 1.881 67 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 67 A C 2.452 180.023 177.584 -0.022 0.000 1.215 67 A CA 2.578 54.600 52.037 -0.025 0.000 0.648 67 A CB -0.837 18.158 19.000 -0.008 0.000 0.832 67 A HN 0.560 nan 8.150 nan 0.000 0.455 68 K N -1.451 118.938 120.400 -0.017 0.000 2.209 68 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 68 K C 2.130 178.720 176.600 -0.017 0.000 1.048 68 K CA 1.572 57.849 56.287 -0.016 0.000 0.940 68 K CB -0.254 32.239 32.500 -0.011 0.000 0.729 68 K HN 0.587 nan 8.250 nan 0.000 0.451 69 T N 1.580 116.131 114.554 -0.005 0.000 2.668 69 T HA -0.077 4.273 4.350 -0.000 0.000 0.262 69 T C 1.857 176.563 174.700 0.010 0.000 1.045 69 T CA 0.994 63.113 62.100 0.032 0.000 1.152 69 T CB -0.132 68.757 68.868 0.034 0.000 0.864 69 T HN 0.121 nan 8.240 nan 0.000 0.419 70 I N 1.042 121.595 120.570 -0.027 0.000 2.087 70 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 70 I C 2.538 178.605 176.117 -0.083 0.000 1.054 70 I CA 1.687 62.957 61.300 -0.050 0.000 1.311 70 I CB -0.374 37.595 38.000 -0.052 0.000 1.024 70 I HN 0.269 nan 8.210 nan 0.000 0.402 71 K N 0.237 120.593 120.400 -0.072 0.000 2.113 71 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 71 K C 2.207 178.755 176.600 -0.087 0.000 1.047 71 K CA 1.403 57.642 56.287 -0.080 0.000 0.928 71 K CB -0.227 32.261 32.500 -0.021 0.000 0.716 71 K HN 0.334 nan 8.250 nan 0.000 0.446 72 R N 0.333 120.782 120.500 -0.084 0.000 2.066 72 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 72 R C 2.484 178.725 176.300 -0.099 0.000 1.131 72 R CA 1.258 57.276 56.100 -0.138 0.000 0.955 72 R CB -0.415 29.730 30.300 -0.259 0.000 0.851 72 R HN 0.205 nan 8.270 nan 0.000 0.432 73 A N 1.443 124.242 122.820 -0.036 0.000 1.883 73 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 73 A C 2.121 179.649 177.584 -0.093 0.000 1.186 73 A CA 1.452 53.486 52.037 -0.003 0.000 0.624 73 A CB -0.473 18.531 19.000 0.007 0.000 0.822 73 A HN 0.240 nan 8.150 nan 0.000 0.444 74 R N -0.497 119.866 120.500 -0.227 0.000 2.103 74 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 74 R C 1.996 178.144 176.300 -0.254 0.000 1.142 74 R CA 1.794 57.599 56.100 -0.491 0.000 0.960 74 R CB -0.556 29.104 30.300 -1.067 0.000 0.858 74 R HN 0.615 nan 8.270 nan 0.000 0.439 75 I N 0.669 121.208 120.570 -0.052 0.000 2.315 75 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 75 I C 2.020 178.182 176.117 0.074 0.000 1.117 75 I CA 1.121 62.500 61.300 0.131 0.000 1.404 75 I CB -0.238 37.815 38.000 0.088 0.000 1.071 75 I HN 0.177 nan 8.210 nan 0.000 0.419 76 L N 0.670 121.906 121.223 0.021 0.000 2.549 76 L HA -0.022 4.318 4.340 -0.000 0.000 0.229 76 L C 1.673 178.568 176.870 0.043 0.000 1.158 76 L CA 0.876 55.736 54.840 0.034 0.000 0.842 76 L CB -0.591 41.498 42.059 0.050 0.000 0.952 76 L HN 0.577 nan 8.230 nan 0.000 0.452 77 G N -0.553 108.270 108.800 0.037 0.000 2.176 77 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 77 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 77 G C 0.842 175.750 174.900 0.013 0.000 0.979 77 G CA 0.364 45.490 45.100 0.044 0.000 0.641 77 G HN 0.309 nan 8.290 nan 0.000 0.530 78 L N -0.774 120.449 121.223 -0.001 0.000 2.156 78 L HA 0.338 4.678 4.340 -0.000 0.000 0.208 78 L C 1.485 178.337 176.870 -0.030 0.000 1.095 78 L CA 0.878 55.717 54.840 -0.003 0.000 0.770 78 L CB -0.162 41.907 42.059 0.016 0.000 0.914 78 L HN 0.243 nan 8.230 nan 0.000 0.439 79 L N -0.563 120.614 121.223 -0.078 0.000 2.333 79 L HA 0.479 4.819 4.340 -0.000 0.000 0.263 79 L C -2.434 174.332 176.870 -0.174 0.000 1.014 79 L CA -1.904 52.871 54.840 -0.109 0.000 0.820 79 L CB 2.421 44.406 42.059 -0.124 0.000 1.352 79 L HN -0.251 nan 8.230 nan 0.000 0.421 80 P HA 0.222 nan 4.420 nan 0.000 0.282 80 P C -0.176 177.026 177.300 -0.163 0.000 1.259 80 P CA -0.303 62.750 63.100 -0.078 0.000 0.826 80 P CB 1.009 32.711 31.700 0.003 0.000 1.064 81 F N -0.493 119.463 119.950 0.010 0.000 2.619 81 F HA 0.173 4.700 4.527 -0.000 0.000 0.293 81 F C 1.522 177.328 175.800 0.009 0.000 1.119 81 F CA 0.863 58.868 58.000 0.009 0.000 1.445 81 F CB 0.365 39.368 39.000 0.006 0.000 1.119 81 F HN 0.296 nan 8.300 nan 0.000 0.573 82 T N -0.571 114.090 114.554 0.178 0.000 3.003 82 T HA 0.300 4.650 4.350 -0.000 0.000 0.354 82 T C -1.659 173.084 174.700 0.072 0.000 1.651 82 T CA -0.768 61.394 62.100 0.104 0.000 1.103 82 T CB 1.265 70.192 68.868 0.099 0.000 1.450 82 T HN -0.169 nan 8.240 nan 0.000 0.484 83 E N 1.983 122.211 120.200 0.046 0.000 2.336 83 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 83 E C -0.840 175.776 176.600 0.026 0.000 0.906 83 E CA -0.913 55.506 56.400 0.033 0.000 0.781 83 E CB 2.053 31.766 29.700 0.022 0.000 1.261 83 E HN 0.582 nan 8.360 nan 0.000 0.436 84 K N 0.887 121.299 120.400 0.020 0.000 2.249 84 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 84 K C 0.036 176.643 176.600 0.011 0.000 1.033 84 K CA -0.646 55.650 56.287 0.016 0.000 0.946 84 K CB 0.633 33.141 32.500 0.014 0.000 1.005 84 K HN 0.170 nan 8.250 nan 0.000 0.469 85 L N 3.269 124.498 121.223 0.010 0.000 2.380 85 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 85 L C -0.997 175.876 176.870 0.005 0.000 1.138 85 L CA 0.019 54.863 54.840 0.007 0.000 0.832 85 L CB 1.001 43.064 42.059 0.007 0.000 1.124 85 L HN 0.352 nan 8.230 nan 0.000 0.454 86 V N 6.146 126.062 119.914 0.003 0.000 2.531 86 V HA 0.827 4.947 4.120 -0.000 0.000 0.301 86 V C -0.084 176.010 176.094 0.000 0.000 1.034 86 V CA -0.703 61.598 62.300 0.002 0.000 0.865 86 V CB 1.312 33.135 31.823 0.001 0.000 0.995 86 V HN 0.861 nan 8.190 nan 0.000 0.424 87 R N 3.045 123.545 120.500 0.000 0.000 4.606 87 R HA 0.218 4.558 4.340 -0.000 0.000 0.221 87 R C -1.405 174.895 176.300 0.000 0.000 0.892 87 R CA -0.735 55.365 56.100 -0.000 0.000 0.904 87 R CB 0.297 30.596 30.300 -0.001 0.000 1.394 87 R HN 0.837 nan 8.270 nan 0.000 0.528 88 K N 0.000 120.400 120.400 -0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.500 32.500 0.001 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543