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 1ibl_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI 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 0.000 177.304 177.300 0.007 0.000 0.000 16 P CA 0.000 63.103 63.100 0.006 0.000 0.000 16 P CB 0.000 31.703 31.700 0.005 0.000 0.000 17 S N 1.203 116.907 115.700 0.007 0.000 3.590 17 S HA -0.116 4.354 4.470 -0.000 0.000 0.527 17 S C -0.072 174.533 174.600 0.008 0.000 0.745 17 S CA 0.601 58.807 58.200 0.009 0.000 1.392 17 S CB -0.902 62.305 63.200 0.012 0.000 0.906 17 S HN 0.363 nan 8.310 nan 0.000 0.760 18 R N 1.808 122.311 120.500 0.006 0.000 2.583 18 R HA 0.290 4.630 4.340 -0.000 0.000 0.282 18 R C 0.101 176.402 176.300 0.003 0.000 1.288 18 R CA -0.455 55.648 56.100 0.005 0.000 1.415 18 R CB 0.737 31.040 30.300 0.004 0.000 1.331 18 R HN 0.451 nan 8.270 nan 0.000 0.719 19 K N 0.257 120.659 120.400 0.003 0.000 3.224 19 K HA 0.687 5.007 4.320 -0.000 0.000 0.302 19 K C -0.060 176.540 176.600 -0.000 0.000 0.977 19 K CA -0.167 56.119 56.287 -0.001 0.000 1.343 19 K CB 0.030 32.527 32.500 -0.005 0.000 3.431 19 K HN 0.137 nan 8.250 nan 0.000 1.096 20 A N 0.293 123.110 122.820 -0.005 0.000 2.309 20 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 20 A C -1.230 176.353 177.584 -0.003 0.000 1.134 20 A CA -0.283 51.751 52.037 -0.004 0.000 0.866 20 A CB 0.902 19.894 19.000 -0.014 0.000 1.329 20 A HN 0.243 nan 8.150 nan 0.000 0.477 21 K N -0.424 119.979 120.400 0.005 0.000 2.259 21 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 21 K C 0.635 177.224 176.600 -0.018 0.000 0.936 21 K CA -0.568 55.730 56.287 0.018 0.000 0.810 21 K CB 1.647 34.181 32.500 0.057 0.000 1.143 21 K HN 0.260 nan 8.250 nan 0.000 0.427 22 V N 2.303 122.177 119.914 -0.066 0.000 2.909 22 V HA -0.274 3.846 4.120 -0.000 0.000 0.265 22 V C 1.911 177.873 176.094 -0.219 0.000 1.128 22 V CA 1.802 63.930 62.300 -0.287 0.000 1.149 22 V CB -0.604 30.834 31.823 -0.640 0.000 0.725 22 V HN 0.695 nan 8.190 nan 0.000 0.511 23 K N -0.055 120.380 120.400 0.058 0.000 2.168 23 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 23 K C 2.282 178.954 176.600 0.119 0.000 1.049 23 K CA 0.965 57.375 56.287 0.204 0.000 0.974 23 K CB -0.110 32.560 32.500 0.284 0.000 0.792 23 K HN 0.352 nan 8.250 nan 0.000 0.463 24 A N 1.061 123.921 122.820 0.067 0.000 1.851 24 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 24 A C 1.276 178.873 177.584 0.021 0.000 1.195 24 A CA 1.910 53.973 52.037 0.043 0.000 0.622 24 A CB -1.084 17.932 19.000 0.026 0.000 0.831 24 A HN 0.369 nan 8.150 nan 0.000 0.444 25 T N 0.922 115.468 114.554 -0.012 0.000 3.842 25 T HA 0.463 4.813 4.350 -0.000 0.000 0.267 25 T C -0.519 174.150 174.700 -0.051 0.000 1.173 25 T CA 0.780 62.858 62.100 -0.035 0.000 1.142 25 T CB -1.076 67.755 68.868 -0.061 0.000 1.191 25 T HN 0.662 nan 8.240 nan 0.000 0.895 26 L N 0.509 121.730 121.223 -0.004 0.000 3.139 26 L HA 0.534 4.874 4.340 -0.000 0.000 0.254 26 L C -0.231 176.695 176.870 0.093 0.000 0.963 26 L CA -0.254 54.596 54.840 0.018 0.000 1.061 26 L CB 0.005 42.050 42.059 -0.025 0.000 1.536 26 L HN 0.397 nan 8.230 nan 0.000 0.399 27 G N -0.090 108.795 108.800 0.141 0.000 3.414 27 G HA2 0.513 4.473 3.960 -0.000 0.000 0.189 27 G HA3 0.513 4.473 3.960 -0.000 0.000 0.189 27 G C -0.849 174.185 174.900 0.224 0.000 1.329 27 G CA 0.203 45.390 45.100 0.144 0.000 0.851 27 G HN 0.954 nan 8.290 nan 0.000 0.671 28 E N -0.528 119.762 120.200 0.150 0.000 2.313 28 E HA 0.564 4.914 4.350 -0.000 0.000 0.272 28 E C -1.077 175.652 176.600 0.214 0.000 1.038 28 E CA -0.673 55.776 56.400 0.081 0.000 0.863 28 E CB 1.394 31.103 29.700 0.015 0.000 1.060 28 E HN 0.515 nan 8.360 nan 0.000 0.402 29 F N -1.086 118.889 119.950 0.041 0.000 2.725 29 F HA 0.329 4.856 4.527 -0.000 0.000 0.309 29 F C -1.677 174.144 175.800 0.036 0.000 1.132 29 F CA -1.560 56.467 58.000 0.045 0.000 0.957 29 F CB 1.129 40.176 39.000 0.079 0.000 1.286 29 F HN 0.328 nan 8.300 nan 0.000 0.440 30 D N 2.517 123.045 120.400 0.214 0.000 2.393 30 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 30 D C 0.873 177.304 176.300 0.219 0.000 1.192 30 D CA -0.008 54.054 54.000 0.102 0.000 0.882 30 D CB 0.943 41.788 40.800 0.075 0.000 1.038 30 D HN 0.724 nan 8.370 nan 0.000 0.499 31 L N 2.971 124.264 121.223 0.116 0.000 2.187 31 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 31 L C 2.289 179.226 176.870 0.111 0.000 1.100 31 L CA 0.883 55.828 54.840 0.175 0.000 0.765 31 L CB -0.113 41.961 42.059 0.026 0.000 0.904 31 L HN 0.397 nan 8.230 nan 0.000 0.437 32 R N -0.227 120.325 120.500 0.086 0.000 2.276 32 R HA -0.053 4.287 4.340 -0.000 0.000 0.196 32 R C 0.239 176.637 176.300 0.163 0.000 0.961 32 R CA 0.024 56.184 56.100 0.100 0.000 1.024 32 R CB 0.126 30.469 30.300 0.073 0.000 0.940 32 R HN 0.108 nan 8.270 nan 0.000 0.480 33 D N 0.349 120.824 120.400 0.125 0.000 2.348 33 D HA -0.091 4.549 4.640 -0.000 0.000 0.259 33 D C 0.408 176.747 176.300 0.065 0.000 1.296 33 D CA -0.093 53.940 54.000 0.056 0.000 0.931 33 D CB 0.388 41.198 40.800 0.017 0.000 1.067 33 D HN 0.316 nan 8.370 nan 0.000 0.503 34 Y N 1.792 122.104 120.300 0.020 0.000 2.529 34 Y HA 0.279 4.829 4.550 -0.000 0.000 0.290 34 Y C 1.427 177.331 175.900 0.006 0.000 1.177 34 Y CA -0.120 57.984 58.100 0.007 0.000 1.305 34 Y CB 0.088 38.547 38.460 -0.002 0.000 1.047 34 Y HN 0.200 nan 8.280 nan 0.000 0.522 35 R N 0.648 120.947 120.500 -0.335 0.000 2.307 35 R HA 0.042 4.382 4.340 -0.000 0.000 0.200 35 R C 0.458 176.696 176.300 -0.103 0.000 0.893 35 R CA 0.165 56.127 56.100 -0.230 0.000 1.042 35 R CB -0.025 30.066 30.300 -0.349 0.000 1.059 35 R HN 0.373 nan 8.270 nan 0.000 0.530 36 N N 1.965 120.619 118.700 -0.076 0.000 3.059 36 N HA -0.038 4.702 4.740 -0.000 0.000 0.321 36 N C 0.920 176.419 175.510 -0.018 0.000 1.224 36 N CA -0.416 52.615 53.050 -0.032 0.000 1.197 36 N CB 0.345 38.833 38.487 0.002 0.000 1.453 36 N HN -0.066 nan 8.380 nan 0.000 0.544 37 V N 1.193 121.094 119.914 -0.022 0.000 2.317 37 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 37 V C 2.170 178.249 176.094 -0.025 0.000 1.065 37 V CA 1.608 63.899 62.300 -0.015 0.000 1.049 37 V CB -0.461 31.353 31.823 -0.014 0.000 0.651 37 V HN 0.595 nan 8.190 nan 0.000 0.450 38 E N -0.077 120.104 120.200 -0.031 0.000 2.068 38 E HA -0.250 4.100 4.350 -0.000 0.000 0.207 38 E C 2.266 178.823 176.600 -0.071 0.000 1.032 38 E CA 1.835 58.209 56.400 -0.044 0.000 0.839 38 E CB -0.936 28.742 29.700 -0.038 0.000 0.758 38 E HN 0.502 nan 8.360 nan 0.000 0.457 39 V N 0.809 120.676 119.914 -0.078 0.000 2.788 39 V HA -0.074 4.046 4.120 -0.000 0.000 0.251 39 V C 2.286 178.316 176.094 -0.106 0.000 1.068 39 V CA 0.561 62.771 62.300 -0.151 0.000 1.090 39 V CB -0.187 31.520 31.823 -0.195 0.000 0.710 39 V HN 0.169 nan 8.190 nan 0.000 0.467 40 L N -0.319 120.902 121.223 -0.003 0.000 2.046 40 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 40 L C 2.595 179.510 176.870 0.074 0.000 1.077 40 L CA 1.941 56.843 54.840 0.102 0.000 0.747 40 L CB -0.721 41.373 42.059 0.058 0.000 0.896 40 L HN 0.283 nan 8.230 nan 0.000 0.432 41 K N -0.403 119.990 120.400 -0.011 0.000 2.034 41 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 41 K C 2.220 178.772 176.600 -0.080 0.000 1.051 41 K CA 1.254 57.520 56.287 -0.035 0.000 0.931 41 K CB -0.311 32.158 32.500 -0.051 0.000 0.715 41 K HN 0.098 nan 8.250 nan 0.000 0.446 42 R N 0.510 120.898 120.500 -0.187 0.000 2.204 42 R HA -0.151 4.189 4.340 -0.000 0.000 0.253 42 R C 1.710 177.761 176.300 -0.414 0.000 1.172 42 R CA 1.497 57.388 56.100 -0.349 0.000 0.994 42 R CB -0.527 29.445 30.300 -0.546 0.000 0.874 42 R HN 0.272 nan 8.270 nan 0.000 0.462 43 F N -0.148 119.743 119.950 -0.099 0.000 2.773 43 F HA 0.171 4.698 4.527 -0.000 0.000 0.304 43 F C 0.846 176.617 175.800 -0.049 0.000 1.129 43 F CA -0.109 57.848 58.000 -0.072 0.000 1.378 43 F CB 0.224 39.180 39.000 -0.074 0.000 1.095 43 F HN -0.177 nan 8.300 nan 0.000 0.565 44 L N -0.585 120.675 121.223 0.062 0.000 2.334 44 L HA 0.392 4.732 4.340 -0.000 0.000 0.270 44 L C 0.778 177.655 176.870 0.012 0.000 1.018 44 L CA -0.939 53.924 54.840 0.038 0.000 0.811 44 L CB 1.577 43.645 42.059 0.014 0.000 1.271 44 L HN -0.005 nan 8.230 nan 0.000 0.443 45 S N 0.059 115.768 115.700 0.016 0.000 2.640 45 S HA 0.092 4.562 4.470 -0.000 0.000 0.262 45 S C 0.707 175.307 174.600 0.000 0.000 1.232 45 S CA -0.540 57.665 58.200 0.008 0.000 0.988 45 S CB 0.478 63.687 63.200 0.015 0.000 1.034 45 S HN 0.588 nan 8.310 nan 0.000 0.569 46 E N 0.352 120.552 120.200 -0.001 0.000 2.396 46 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 46 E C 0.203 176.805 176.600 0.004 0.000 1.023 46 E CA 0.942 57.341 56.400 -0.002 0.000 0.857 46 E CB -0.449 29.250 29.700 -0.001 0.000 0.775 46 E HN 0.602 nan 8.360 nan 0.000 0.525 47 T N -1.551 113.008 114.554 0.009 0.000 2.924 47 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 47 T C 1.114 175.824 174.700 0.017 0.000 1.045 47 T CA -0.383 61.727 62.100 0.016 0.000 1.015 47 T CB 1.803 70.684 68.868 0.021 0.000 1.103 47 T HN 0.066 nan 8.240 nan 0.000 0.496 48 G N 1.241 110.054 108.800 0.023 0.000 2.657 48 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.210 48 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.210 48 G C 0.404 175.310 174.900 0.010 0.000 1.145 48 G CA 0.525 45.633 45.100 0.013 0.000 0.776 48 G HN 0.511 nan 8.290 nan 0.000 0.540 49 K N 0.245 120.657 120.400 0.021 0.000 2.350 49 K HA 0.229 4.549 4.320 -0.000 0.000 0.279 49 K C 0.217 176.831 176.600 0.023 0.000 1.027 49 K CA -0.353 55.948 56.287 0.023 0.000 0.969 49 K CB 1.407 33.923 32.500 0.027 0.000 0.954 49 K HN 0.085 nan 8.250 nan 0.000 0.474 50 I N 4.589 125.171 120.570 0.020 0.000 2.587 50 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 50 I C 0.648 176.792 176.117 0.044 0.000 1.134 50 I CA -0.065 61.252 61.300 0.029 0.000 1.410 50 I CB -0.037 37.969 38.000 0.010 0.000 1.392 50 I HN 0.334 nan 8.210 nan 0.000 0.545 51 L N 8.512 129.780 121.223 0.075 0.000 2.499 51 L HA 0.112 4.452 4.340 -0.000 0.000 0.281 51 L C -2.035 174.876 176.870 0.067 0.000 1.234 51 L CA -1.314 53.573 54.840 0.078 0.000 0.839 51 L CB -0.221 41.907 42.059 0.115 0.000 1.104 51 L HN 0.366 nan 8.230 nan 0.000 0.500 52 P HA 0.132 nan 4.420 nan 0.000 0.278 52 P C -0.028 177.305 177.300 0.055 0.000 1.238 52 P CA -0.546 62.580 63.100 0.043 0.000 0.794 52 P CB 0.678 32.399 31.700 0.034 0.000 0.955 53 R N 2.501 123.027 120.500 0.043 0.000 2.159 53 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 53 R C 1.758 178.090 176.300 0.054 0.000 1.131 53 R CA 1.463 57.593 56.100 0.050 0.000 0.982 53 R CB -0.107 30.212 30.300 0.031 0.000 0.868 53 R HN 0.421 nan 8.270 nan 0.000 0.453 54 R N -0.384 120.141 120.500 0.041 0.000 2.154 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.248 54 R C 1.635 177.960 176.300 0.042 0.000 1.155 54 R CA 1.759 57.880 56.100 0.036 0.000 0.979 54 R CB -0.059 30.258 30.300 0.028 0.000 0.869 54 R HN 0.253 nan 8.270 nan 0.000 0.452 55 R N -1.108 119.424 120.500 0.054 0.000 2.531 55 R HA 0.062 4.402 4.340 -0.000 0.000 0.316 55 R C 1.284 177.635 176.300 0.085 0.000 0.955 55 R CA 0.631 56.764 56.100 0.054 0.000 1.120 55 R CB 0.935 31.257 30.300 0.037 0.000 1.361 55 R HN 0.231 nan 8.270 nan 0.000 0.534 56 T N -2.888 111.748 114.554 0.137 0.000 3.081 56 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 56 T C 1.563 176.413 174.700 0.250 0.000 1.100 56 T CA 0.771 63.029 62.100 0.264 0.000 1.038 56 T CB 0.579 69.660 68.868 0.357 0.000 0.962 56 T HN 0.317 nan 8.240 nan 0.000 0.516 57 G N 1.534 110.421 108.800 0.145 0.000 2.270 57 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.268 57 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.268 57 G C 0.321 175.292 174.900 0.118 0.000 0.982 57 G CA 0.711 45.883 45.100 0.119 0.000 0.628 57 G HN 0.622 nan 8.290 nan 0.000 0.544 58 L N 0.556 121.863 121.223 0.140 0.000 2.294 58 L HA 0.408 4.748 4.340 -0.000 0.000 0.203 58 L C 1.523 178.421 176.870 0.047 0.000 1.150 58 L CA 0.828 55.722 54.840 0.090 0.000 0.847 58 L CB -0.102 41.986 42.059 0.047 0.000 1.231 58 L HN 0.603 nan 8.230 nan 0.000 0.568 59 S N -1.971 113.741 115.700 0.020 0.000 2.634 59 S HA 0.452 4.922 4.470 -0.000 0.000 0.296 59 S C 0.659 175.258 174.600 -0.001 0.000 1.104 59 S CA -0.354 57.851 58.200 0.009 0.000 0.920 59 S CB 1.320 64.522 63.200 0.003 0.000 1.111 59 S HN 0.753 nan 8.310 nan 0.000 0.493 60 G N 1.459 110.258 108.800 -0.001 0.000 2.649 60 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 60 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 60 G C 1.182 176.075 174.900 -0.012 0.000 1.189 60 G CA 1.541 46.638 45.100 -0.005 0.000 0.777 60 G HN 0.836 nan 8.290 nan 0.000 0.602 61 K N 0.385 120.776 120.400 -0.014 0.000 2.001 61 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 61 K C 2.557 179.140 176.600 -0.028 0.000 1.048 61 K CA 1.580 57.855 56.287 -0.020 0.000 0.932 61 K CB -0.182 32.306 32.500 -0.020 0.000 0.715 61 K HN 0.497 nan 8.250 nan 0.000 0.437 62 E N 0.221 120.403 120.200 -0.031 0.000 2.031 62 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 62 E C 2.139 178.704 176.600 -0.058 0.000 0.994 62 E CA 1.219 57.592 56.400 -0.044 0.000 0.800 62 E CB -0.118 29.559 29.700 -0.039 0.000 0.752 62 E HN 0.248 nan 8.360 nan 0.000 0.447 63 Q N 1.546 121.317 119.800 -0.048 0.000 2.197 63 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 63 Q C 1.933 177.897 176.000 -0.060 0.000 0.984 63 Q CA 1.676 57.443 55.803 -0.061 0.000 0.869 63 Q CB -0.160 28.563 28.738 -0.025 0.000 0.906 63 Q HN 0.115 nan 8.270 nan 0.000 0.426 64 R N -0.583 119.892 120.500 -0.042 0.000 2.075 64 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 64 R C 2.170 178.445 176.300 -0.041 0.000 1.126 64 R CA 1.531 57.610 56.100 -0.035 0.000 0.963 64 R CB -0.225 30.060 30.300 -0.025 0.000 0.858 64 R HN 0.422 nan 8.270 nan 0.000 0.435 65 I N 0.745 121.289 120.570 -0.044 0.000 2.315 65 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 65 I C 2.311 178.398 176.117 -0.051 0.000 1.117 65 I CA 0.463 61.739 61.300 -0.039 0.000 1.404 65 I CB -0.322 37.659 38.000 -0.032 0.000 1.071 65 I HN 0.208 nan 8.210 nan 0.000 0.419 66 L N 1.780 122.949 121.223 -0.091 0.000 1.971 66 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 66 L C 2.711 179.521 176.870 -0.099 0.000 1.072 66 L CA 2.333 57.085 54.840 -0.145 0.000 0.758 66 L CB -0.873 41.006 42.059 -0.300 0.000 0.889 66 L HN 0.212 nan 8.230 nan 0.000 0.433 67 A N -0.759 122.010 122.820 -0.084 0.000 1.940 67 A HA -0.375 3.945 4.320 -0.000 0.000 0.221 67 A C 2.498 180.055 177.584 -0.045 0.000 1.190 67 A CA 2.626 54.630 52.037 -0.055 0.000 0.647 67 A CB -0.804 18.173 19.000 -0.039 0.000 0.821 67 A HN 0.576 nan 8.150 nan 0.000 0.457 68 K N -1.932 118.444 120.400 -0.040 0.000 2.243 68 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 68 K C 2.035 178.613 176.600 -0.037 0.000 1.051 68 K CA 1.259 57.524 56.287 -0.037 0.000 0.970 68 K CB -0.098 32.381 32.500 -0.034 0.000 0.755 68 K HN 0.482 nan 8.250 nan 0.000 0.465 69 T N 1.276 115.817 114.554 -0.021 0.000 2.732 69 T HA -0.033 4.316 4.350 -0.000 0.000 0.261 69 T C 1.710 176.418 174.700 0.015 0.000 1.040 69 T CA 1.107 63.218 62.100 0.019 0.000 1.145 69 T CB -0.083 68.818 68.868 0.055 0.000 0.866 69 T HN 0.132 nan 8.240 nan 0.000 0.427 70 I N 0.901 121.461 120.570 -0.016 0.000 2.194 70 I HA -0.257 3.913 4.170 -0.000 0.000 0.246 70 I C 2.475 178.545 176.117 -0.079 0.000 1.093 70 I CA 1.508 62.786 61.300 -0.036 0.000 1.355 70 I CB -0.316 37.656 38.000 -0.047 0.000 1.046 70 I HN 0.220 nan 8.210 nan 0.000 0.413 71 K N 0.199 120.552 120.400 -0.078 0.000 2.209 71 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 71 K C 2.240 178.789 176.600 -0.085 0.000 1.048 71 K CA 1.091 57.320 56.287 -0.097 0.000 0.940 71 K CB -0.093 32.377 32.500 -0.051 0.000 0.729 71 K HN 0.315 nan 8.250 nan 0.000 0.451 72 R N 0.130 120.589 120.500 -0.068 0.000 2.062 72 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 72 R C 2.395 178.685 176.300 -0.017 0.000 1.128 72 R CA 1.094 57.142 56.100 -0.087 0.000 0.960 72 R CB -0.254 29.925 30.300 -0.202 0.000 0.855 72 R HN 0.142 nan 8.270 nan 0.000 0.432 73 A N 1.345 124.187 122.820 0.036 0.000 1.883 73 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 73 A C 2.078 179.645 177.584 -0.028 0.000 1.186 73 A CA 1.373 53.448 52.037 0.063 0.000 0.624 73 A CB -0.447 18.583 19.000 0.049 0.000 0.822 73 A HN 0.219 nan 8.150 nan 0.000 0.444 74 R N -0.505 119.898 120.500 -0.161 0.000 2.113 74 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 74 R C 2.013 178.255 176.300 -0.096 0.000 1.142 74 R CA 1.909 57.784 56.100 -0.375 0.000 0.953 74 R CB -0.591 29.155 30.300 -0.924 0.000 0.860 74 R HN 0.609 nan 8.270 nan 0.000 0.438 75 I N 0.744 121.331 120.570 0.029 0.000 2.286 75 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 75 I C 2.009 178.201 176.117 0.126 0.000 1.115 75 I CA 1.181 62.585 61.300 0.174 0.000 1.392 75 I CB -0.226 37.841 38.000 0.112 0.000 1.065 75 I HN 0.208 nan 8.210 nan 0.000 0.418 76 L N 0.593 121.867 121.223 0.085 0.000 2.551 76 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 76 L C 1.488 178.409 176.870 0.084 0.000 1.153 76 L CA 0.671 55.564 54.840 0.089 0.000 0.851 76 L CB -0.567 41.560 42.059 0.114 0.000 0.959 76 L HN 0.543 nan 8.230 nan 0.000 0.451 77 G N -0.178 108.676 108.800 0.090 0.000 2.147 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 77 G C 0.709 175.640 174.900 0.052 0.000 1.005 77 G CA 0.335 45.490 45.100 0.091 0.000 0.713 77 G HN 0.339 nan 8.290 nan 0.000 0.515 78 L N -1.404 119.837 121.223 0.031 0.000 2.202 78 L HA 0.418 4.758 4.340 -0.000 0.000 0.205 78 L C 1.528 178.396 176.870 -0.004 0.000 1.083 78 L CA 0.649 55.500 54.840 0.018 0.000 0.790 78 L CB -0.033 42.040 42.059 0.024 0.000 0.942 78 L HN 0.227 nan 8.230 nan 0.000 0.452 79 L N 0.089 121.290 121.223 -0.037 0.000 2.333 79 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 79 L C -2.277 174.529 176.870 -0.108 0.000 1.010 79 L CA -1.909 52.891 54.840 -0.067 0.000 0.818 79 L CB 2.303 44.307 42.059 -0.091 0.000 1.306 79 L HN -0.217 nan 8.230 nan 0.000 0.430 80 P HA 0.176 nan 4.420 nan 0.000 0.276 80 P C -0.186 177.047 177.300 -0.112 0.000 1.261 80 P CA -0.179 62.919 63.100 -0.003 0.000 0.800 80 P CB 0.992 32.715 31.700 0.038 0.000 1.066 81 F N -1.292 118.667 119.950 0.014 0.000 2.559 81 F HA 0.213 4.740 4.527 -0.000 0.000 0.286 81 F C 1.487 177.294 175.800 0.011 0.000 1.108 81 F CA 0.732 58.740 58.000 0.012 0.000 1.436 81 F CB 0.318 39.324 39.000 0.010 0.000 1.130 81 F HN 0.263 nan 8.300 nan 0.000 0.584 82 T N -0.334 114.337 114.554 0.195 0.000 2.957 82 T HA 0.356 4.706 4.350 -0.000 0.000 0.336 82 T C -1.373 173.373 174.700 0.078 0.000 1.462 82 T CA -0.662 61.504 62.100 0.110 0.000 1.073 82 T CB 1.359 70.287 68.868 0.099 0.000 1.319 82 T HN -0.192 nan 8.240 nan 0.000 0.485 83 E N 1.937 122.167 120.200 0.050 0.000 2.339 83 E HA 0.502 4.852 4.350 -0.000 0.000 0.262 83 E C -0.763 175.854 176.600 0.028 0.000 0.934 83 E CA -0.894 55.527 56.400 0.036 0.000 0.802 83 E CB 1.777 31.492 29.700 0.025 0.000 1.275 83 E HN 0.551 nan 8.360 nan 0.000 0.427 84 K N 1.026 121.438 120.400 0.021 0.000 2.211 84 K HA 0.357 4.677 4.320 -0.000 0.000 0.275 84 K C -0.043 176.565 176.600 0.012 0.000 1.024 84 K CA -0.594 55.703 56.287 0.016 0.000 0.887 84 K CB 1.196 33.704 32.500 0.014 0.000 1.084 84 K HN 0.275 nan 8.250 nan 0.000 0.463 85 L N 4.238 125.468 121.223 0.011 0.000 2.361 85 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 85 L C -0.448 176.426 176.870 0.006 0.000 1.113 85 L CA -0.377 54.468 54.840 0.008 0.000 0.849 85 L CB 0.532 42.596 42.059 0.008 0.000 1.155 85 L HN 0.343 nan 8.230 nan 0.000 0.452 86 V N 5.640 125.556 119.914 0.004 0.000 3.369 86 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 86 V C 0.443 176.538 176.094 0.002 0.000 1.069 86 V CA -0.806 61.495 62.300 0.003 0.000 1.042 86 V CB 1.393 33.217 31.823 0.001 0.000 1.192 86 V HN 1.013 nan 8.190 nan 0.000 0.447 87 R N -0.020 120.481 120.500 0.001 0.000 4.105 87 R HA -0.174 4.166 4.340 -0.000 0.000 0.308 87 R C 0.184 176.485 176.300 0.001 0.000 0.241 87 R CA 0.761 56.862 56.100 0.001 0.000 1.034 87 R CB -1.553 28.747 30.300 -0.000 0.000 1.102 87 R HN 1.053 nan 8.270 nan 0.000 0.510 88 K N 0.000 120.401 120.400 0.001 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 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543