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 1o51_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXKLLKIYL GEKDKHSGKP LFEYLVKRAY ELGXKGVTVY RGIXGFGHXX DATA SEQUENCE XXXXXXXXXX XPDLPIVLEI VDEEERINLF LKEIDNIDFD GLVFTADVNV DATA SEQUENCE VK 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.365 175.328 0.062 0.000 0.993 -1 H CA 0.000 56.077 56.048 0.047 0.000 1.023 -1 H CB 0.000 29.774 29.762 0.019 0.000 1.292 3 L N 2.844 124.067 121.223 0.000 0.000 2.275 3 L HA 0.563 4.902 4.340 -0.001 0.000 0.288 3 L C -1.032 175.830 176.870 -0.014 0.000 1.046 3 L CA -0.563 54.276 54.840 -0.003 0.000 0.805 3 L CB 0.890 42.971 42.059 0.038 0.000 1.193 3 L HN 0.588 nan 8.230 nan 0.000 0.426 4 L N 5.260 126.447 121.223 -0.059 0.000 2.313 4 L HA 0.599 4.938 4.340 -0.001 0.000 0.283 4 L C -0.924 175.825 176.870 -0.202 0.000 1.013 4 L CA -0.192 54.596 54.840 -0.087 0.000 0.816 4 L CB 1.245 43.307 42.059 0.004 0.000 1.236 4 L HN 0.739 nan 8.230 nan 0.000 0.419 5 K N 5.217 125.362 120.400 -0.426 0.000 2.376 5 K HA 0.679 4.998 4.320 -0.001 0.000 0.257 5 K C -1.554 174.855 176.600 -0.319 0.000 0.939 5 K CA -0.413 55.549 56.287 -0.541 0.000 0.809 5 K CB 1.256 33.108 32.500 -1.079 0.000 1.121 5 K HN 0.699 nan 8.250 nan 0.000 0.425 6 I N 4.572 125.026 120.570 -0.192 0.000 2.436 6 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 6 I C -1.219 174.874 176.117 -0.040 0.000 1.010 6 I CA -0.906 60.414 61.300 0.034 0.000 1.098 6 I CB 1.197 39.257 38.000 0.100 0.000 1.266 6 I HN 0.529 nan 8.210 nan 0.000 0.434 7 Y N 6.919 127.296 120.300 0.129 0.000 2.352 7 Y HA 0.745 5.294 4.550 -0.001 0.000 0.339 7 Y C -0.009 176.015 175.900 0.207 0.000 0.992 7 Y CA -0.845 57.329 58.100 0.124 0.000 1.100 7 Y CB 1.549 40.072 38.460 0.104 0.000 1.192 7 Y HN 0.378 nan 8.280 nan 0.000 0.458 8 L N -0.201 121.189 121.223 0.278 0.000 2.502 8 L HA 1.074 5.413 4.340 -0.001 0.000 0.253 8 L C -0.236 176.735 176.870 0.169 0.000 1.070 8 L CA -1.399 53.599 54.840 0.264 0.000 0.871 8 L CB 1.802 43.935 42.059 0.123 0.000 1.487 8 L HN 0.641 nan 8.230 nan 0.000 0.408 9 G N -0.499 108.400 108.800 0.165 0.000 2.420 9 G HA2 0.298 4.257 3.960 -0.001 0.000 0.284 9 G HA3 0.298 4.257 3.960 -0.001 0.000 0.284 9 G C 0.175 175.131 174.900 0.095 0.000 1.177 9 G CA -0.048 45.122 45.100 0.117 0.000 0.841 9 G HN 0.967 nan 8.290 nan 0.000 0.527 10 E N 0.895 121.123 120.200 0.046 0.000 2.118 10 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 10 E C 1.851 178.547 176.600 0.160 0.000 0.992 10 E CA 1.065 57.502 56.400 0.063 0.000 0.804 10 E CB 0.021 29.716 29.700 -0.007 0.000 0.741 10 E HN 0.528 nan 8.360 nan 0.000 0.458 11 K N 0.772 121.243 120.400 0.118 0.000 2.486 11 K HA -0.022 4.297 4.320 -0.001 0.000 0.194 11 K C -0.186 176.481 176.600 0.110 0.000 1.033 11 K CA 0.114 56.467 56.287 0.109 0.000 1.004 11 K CB 0.098 32.649 32.500 0.084 0.000 0.798 11 K HN 0.160 nan 8.250 nan 0.000 0.495 12 D N 2.274 122.751 120.400 0.129 0.000 2.455 12 D HA 0.032 4.672 4.640 -0.001 0.000 0.241 12 D C 0.091 176.453 176.300 0.103 0.000 1.138 12 D CA 0.815 54.888 54.000 0.121 0.000 0.877 12 D CB 0.771 41.654 40.800 0.138 0.000 1.187 12 D HN -0.182 nan 8.370 nan 0.000 0.451 13 K N 1.566 122.012 120.400 0.075 0.000 2.375 13 K HA 0.369 4.688 4.320 -0.001 0.000 0.249 13 K C -0.798 175.825 176.600 0.040 0.000 0.942 13 K CA -0.840 55.473 56.287 0.044 0.000 0.806 13 K CB 1.942 34.451 32.500 0.015 0.000 1.227 13 K HN 0.456 nan 8.250 nan 0.000 0.430 14 H N -0.245 118.758 119.070 -0.111 0.000 2.800 14 H HA 0.225 4.780 4.556 -0.002 0.000 0.322 14 H C -0.778 174.435 175.328 -0.192 0.000 0.979 14 H CA -0.151 55.771 56.048 -0.211 0.000 1.277 14 H CB 0.601 30.094 29.762 -0.447 0.000 1.484 14 H HN 0.665 nan 8.280 nan 0.000 0.512 15 S N 3.522 118.933 115.700 -0.481 0.000 3.711 15 S HA -0.192 4.277 4.470 -0.001 0.000 0.374 15 S C 1.495 176.010 174.600 -0.142 0.000 0.969 15 S CA 1.063 59.077 58.200 -0.310 0.000 1.198 15 S CB -1.850 61.172 63.200 -0.297 0.000 0.903 15 S HN 1.558 nan 8.310 nan 0.000 0.493 16 G N 0.001 108.738 108.800 -0.106 0.000 2.270 16 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.268 16 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.268 16 G C 0.008 174.889 174.900 -0.031 0.000 0.982 16 G CA 1.181 46.249 45.100 -0.053 0.000 0.628 16 G HN 0.737 nan 8.290 nan 0.000 0.544 17 K N 0.848 121.228 120.400 -0.033 0.000 2.123 17 K HA 0.537 4.856 4.320 -0.001 0.000 0.248 17 K C -2.773 173.818 176.600 -0.014 0.000 0.969 17 K CA -2.252 54.024 56.287 -0.019 0.000 0.882 17 K CB 1.498 33.993 32.500 -0.008 0.000 1.080 17 K HN -0.064 nan 8.250 nan 0.000 0.441 18 P HA -0.035 nan 4.420 nan 0.000 0.271 18 P C 0.193 177.441 177.300 -0.087 0.000 1.226 18 P CA -0.173 62.883 63.100 -0.074 0.000 0.765 18 P CB 0.487 32.045 31.700 -0.238 0.000 0.835 19 L N 5.373 126.615 121.223 0.033 0.000 2.083 19 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 19 L C 1.869 178.771 176.870 0.053 0.000 1.083 19 L CA 1.807 56.674 54.840 0.044 0.000 0.752 19 L CB -1.467 40.594 42.059 0.004 0.000 0.899 19 L HN 0.378 nan 8.230 nan 0.000 0.433 20 F N -0.676 119.269 119.950 -0.009 0.000 2.171 20 F HA -0.102 4.425 4.527 -0.001 0.000 0.300 20 F C 2.049 177.855 175.800 0.010 0.000 1.090 20 F CA 1.419 59.408 58.000 -0.018 0.000 1.293 20 F CB -1.136 37.853 39.000 -0.019 0.000 1.013 20 F HN 0.151 nan 8.300 nan 0.000 0.486 21 E N -0.422 119.331 120.200 -0.744 0.000 2.072 21 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 21 E C 1.980 178.478 176.600 -0.171 0.000 0.985 21 E CA 1.443 57.547 56.400 -0.495 0.000 0.801 21 E CB -0.535 28.823 29.700 -0.569 0.000 0.750 21 E HN 0.633 nan 8.360 nan 0.000 0.452 22 Y N 1.356 121.538 120.300 -0.197 0.000 2.181 22 Y HA -0.208 4.342 4.550 -0.001 0.000 0.288 22 Y C 1.894 177.754 175.900 -0.067 0.000 1.146 22 Y CA 1.330 59.362 58.100 -0.113 0.000 1.164 22 Y CB -0.085 38.311 38.460 -0.107 0.000 0.982 22 Y HN -0.043 nan 8.280 nan 0.000 0.515 23 L N -1.197 120.035 121.223 0.014 0.000 2.046 23 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 23 L C 2.349 179.261 176.870 0.071 0.000 1.077 23 L CA 1.246 56.120 54.840 0.058 0.000 0.747 23 L CB -0.798 41.330 42.059 0.115 0.000 0.896 23 L HN 0.120 nan 8.230 nan 0.000 0.432 24 V N 0.012 119.932 119.914 0.010 0.000 2.490 24 V HA -0.292 3.827 4.120 -0.001 0.000 0.250 24 V C 2.546 178.612 176.094 -0.046 0.000 1.061 24 V CA 1.775 64.067 62.300 -0.013 0.000 1.064 24 V CB -0.490 31.325 31.823 -0.014 0.000 0.670 24 V HN 0.440 nan 8.190 nan 0.000 0.461 25 K N -0.378 119.954 120.400 -0.114 0.000 2.062 25 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 25 K C 2.447 178.983 176.600 -0.107 0.000 1.051 25 K CA 0.794 57.006 56.287 -0.125 0.000 0.941 25 K CB -0.001 32.388 32.500 -0.185 0.000 0.719 25 K HN 0.215 nan 8.250 nan 0.000 0.440 26 R N 0.536 120.909 120.500 -0.211 0.000 2.081 26 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 26 R C 2.303 178.644 176.300 0.068 0.000 1.131 26 R CA 1.341 57.393 56.100 -0.081 0.000 0.960 26 R CB -1.054 29.198 30.300 -0.080 0.000 0.856 26 R HN 0.303 nan 8.270 nan 0.000 0.436 27 A N 0.402 123.232 122.820 0.016 0.000 1.892 27 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 27 A C 2.166 179.660 177.584 -0.150 0.000 1.188 27 A CA 1.710 53.560 52.037 -0.312 0.000 0.631 27 A CB -0.885 17.847 19.000 -0.447 0.000 0.822 27 A HN 0.459 nan 8.150 nan 0.000 0.447 28 Y N 0.421 120.627 120.300 -0.157 0.000 2.200 28 Y HA -0.141 4.409 4.550 -0.001 0.000 0.290 28 Y C 2.292 178.135 175.900 -0.095 0.000 1.137 28 Y CA 2.132 60.159 58.100 -0.122 0.000 1.163 28 Y CB -0.200 38.198 38.460 -0.104 0.000 0.988 28 Y HN 0.465 nan 8.280 nan 0.000 0.518 29 E N 0.142 120.379 120.200 0.063 0.000 2.153 29 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 29 E C 1.913 178.468 176.600 -0.074 0.000 0.988 29 E CA 1.293 57.696 56.400 0.005 0.000 0.811 29 E CB -0.211 29.511 29.700 0.037 0.000 0.746 29 E HN 0.505 nan 8.360 nan 0.000 0.466 30 L N 0.138 121.322 121.223 -0.066 0.000 2.551 30 L HA 0.054 4.393 4.340 -0.001 0.000 0.228 30 L C 1.125 177.923 176.870 -0.120 0.000 1.153 30 L CA 0.233 55.037 54.840 -0.060 0.000 0.851 30 L CB -0.923 41.135 42.059 -0.001 0.000 0.959 30 L HN 0.194 nan 8.230 nan 0.000 0.451 34 G N 0.556 109.290 108.800 -0.110 0.000 2.328 34 G HA2 0.461 4.420 3.960 -0.001 0.000 0.295 34 G HA3 0.461 4.420 3.960 -0.001 0.000 0.295 34 G C -2.195 172.641 174.900 -0.106 0.000 1.413 34 G CA -0.159 44.889 45.100 -0.086 0.000 0.817 34 G HN 0.049 nan 8.290 nan 0.000 0.546 35 V N -0.828 119.035 119.914 -0.085 0.000 3.048 35 V HA 0.874 4.993 4.120 -0.001 0.000 0.303 35 V C -0.986 175.054 176.094 -0.091 0.000 1.214 35 V CA -0.250 61.995 62.300 -0.091 0.000 0.984 35 V CB 2.300 34.066 31.823 -0.096 0.000 1.054 35 V HN 1.169 nan 8.190 nan 0.000 0.430 36 T N 4.933 119.424 114.554 -0.105 0.000 2.848 36 T HA 0.675 5.024 4.350 -0.001 0.000 0.285 36 T C -0.993 173.563 174.700 -0.240 0.000 0.995 36 T CA -0.365 61.615 62.100 -0.199 0.000 0.970 36 T CB 1.589 70.314 68.868 -0.239 0.000 0.976 36 T HN 0.633 nan 8.240 nan 0.000 0.441 37 V N 4.054 123.790 119.914 -0.297 0.000 2.495 37 V HA 0.578 4.697 4.120 -0.001 0.000 0.298 37 V C -1.256 174.645 176.094 -0.321 0.000 1.031 37 V CA -0.892 61.294 62.300 -0.190 0.000 0.871 37 V CB 0.994 32.793 31.823 -0.039 0.000 0.988 37 V HN 0.809 nan 8.190 nan 0.000 0.432 38 Y N 2.524 122.758 120.300 -0.110 0.000 2.524 38 Y HA 0.703 5.252 4.550 -0.001 0.000 0.344 38 Y C 0.203 176.017 175.900 -0.143 0.000 1.012 38 Y CA -0.980 57.057 58.100 -0.106 0.000 1.068 38 Y CB 1.754 40.157 38.460 -0.095 0.000 1.249 38 Y HN 0.494 nan 8.280 nan 0.000 0.468 39 R N 0.961 121.494 120.500 0.054 0.000 2.393 39 R HA 0.638 4.977 4.340 -0.001 0.000 0.315 39 R C -0.123 176.185 176.300 0.013 0.000 0.952 39 R CA -0.526 55.559 56.100 -0.026 0.000 0.842 39 R CB 0.995 31.251 30.300 -0.073 0.000 1.163 39 R HN 0.967 nan 8.270 nan 0.000 0.450 40 G N 3.806 112.608 108.800 0.004 0.000 2.580 40 G HA2 0.398 4.357 3.960 -0.001 0.000 0.278 40 G HA3 0.398 4.357 3.960 -0.001 0.000 0.278 40 G C 0.185 175.094 174.900 0.016 0.000 1.212 40 G CA -0.816 44.293 45.100 0.016 0.000 0.939 40 G HN 0.689 nan 8.290 nan 0.000 0.513 44 F N -0.895 119.069 119.950 0.023 0.000 2.668 44 F HA 0.946 5.473 4.527 0.000 0.000 0.309 44 F C 0.231 176.054 175.800 0.037 0.000 1.117 44 F CA -0.548 57.465 58.000 0.022 0.000 0.951 44 F CB 1.350 40.331 39.000 -0.032 0.000 1.323 44 F HN 1.027 nan 8.300 nan 0.000 0.451 45 G N -0.315 108.704 108.800 0.366 0.000 3.247 45 G HA2 0.755 4.714 3.960 -0.001 0.000 0.226 45 G HA3 0.755 4.714 3.960 -0.001 0.000 0.226 45 G C -1.784 173.425 174.900 0.514 0.000 1.220 45 G CA -0.747 44.528 45.100 0.293 0.000 0.875 45 G HN 1.145 nan 8.290 nan 0.000 0.606 61 D N 2.329 122.759 120.400 0.051 0.000 2.464 61 D HA 0.389 5.028 4.640 -0.001 0.000 0.243 61 D C -0.590 175.744 176.300 0.056 0.000 1.104 61 D CA -0.181 53.854 54.000 0.058 0.000 0.883 61 D CB 0.629 41.472 40.800 0.073 0.000 1.050 61 D HN 0.296 nan 8.370 nan 0.000 0.524 62 L N 3.769 125.013 121.223 0.035 0.000 2.379 62 L HA 0.502 4.842 4.340 -0.001 0.000 0.269 62 L C -1.897 174.983 176.870 0.017 0.000 1.084 62 L CA -2.065 52.790 54.840 0.025 0.000 0.802 62 L CB 1.225 43.285 42.059 0.002 0.000 1.175 62 L HN 0.222 nan 8.230 nan 0.000 0.448 63 P HA 0.098 nan 4.420 nan 0.000 0.268 63 P C -0.959 176.324 177.300 -0.030 0.000 1.205 63 P CA 0.106 63.233 63.100 0.045 0.000 0.771 63 P CB 0.446 32.194 31.700 0.079 0.000 0.858 64 I N 3.281 123.817 120.570 -0.058 0.000 2.433 64 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 64 I C -0.216 175.848 176.117 -0.089 0.000 1.001 64 I CA -0.759 60.444 61.300 -0.161 0.000 1.119 64 I CB 1.832 39.612 38.000 -0.367 0.000 1.289 64 I HN 0.031 nan 8.210 nan 0.000 0.438 65 V N 6.947 126.804 119.914 -0.096 0.000 2.487 65 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 65 V C -0.305 175.768 176.094 -0.035 0.000 1.028 65 V CA -0.650 61.536 62.300 -0.191 0.000 0.860 65 V CB 2.332 33.936 31.823 -0.365 0.000 0.991 65 V HN 0.393 nan 8.190 nan 0.000 0.427 66 L N 4.427 125.601 121.223 -0.082 0.000 2.317 66 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 66 L C 0.078 176.918 176.870 -0.051 0.000 1.024 66 L CA 0.056 54.887 54.840 -0.015 0.000 0.810 66 L CB 1.612 43.678 42.059 0.012 0.000 1.240 66 L HN 0.627 nan 8.230 nan 0.000 0.427 67 E N 4.027 124.230 120.200 0.006 0.000 2.187 67 E HA 0.593 4.942 4.350 -0.001 0.000 0.268 67 E C -1.145 175.426 176.600 -0.047 0.000 0.896 67 E CA -0.421 55.966 56.400 -0.021 0.000 0.766 67 E CB 2.387 32.131 29.700 0.072 0.000 1.142 67 E HN 0.396 nan 8.360 nan 0.000 0.408 68 I N 2.921 123.447 120.570 -0.074 0.000 2.418 68 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 68 I C -0.778 175.292 176.117 -0.078 0.000 1.008 68 I CA -1.026 60.215 61.300 -0.100 0.000 1.104 68 I CB 1.885 39.792 38.000 -0.155 0.000 1.264 68 I HN 0.193 nan 8.210 nan 0.000 0.438 69 V N 5.546 125.417 119.914 -0.071 0.000 2.347 69 V HA 0.512 4.632 4.120 -0.001 0.000 0.280 69 V C -0.419 175.628 176.094 -0.078 0.000 1.021 69 V CA -0.209 62.053 62.300 -0.063 0.000 0.847 69 V CB 1.445 33.243 31.823 -0.042 0.000 0.990 69 V HN 0.689 nan 8.190 nan 0.000 0.444 70 D N 1.756 122.106 120.400 -0.084 0.000 2.665 70 D HA 0.263 4.903 4.640 -0.001 0.000 0.287 70 D C -0.812 175.436 176.300 -0.086 0.000 1.266 70 D CA -0.589 53.360 54.000 -0.086 0.000 0.830 70 D CB 2.232 42.976 40.800 -0.094 0.000 1.356 70 D HN 0.400 nan 8.370 nan 0.000 0.437 71 E N 0.986 121.143 120.200 -0.072 0.000 2.442 71 E HA -0.050 4.299 4.350 -0.001 0.000 0.262 71 E C 0.781 177.363 176.600 -0.031 0.000 1.004 71 E CA 0.257 56.624 56.400 -0.055 0.000 0.928 71 E CB 0.975 30.654 29.700 -0.035 0.000 0.937 71 E HN 0.511 nan 8.360 nan 0.000 0.446 72 E N 2.046 122.241 120.200 -0.008 0.000 2.114 72 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 72 E C 1.153 177.776 176.600 0.038 0.000 1.008 72 E CA 1.206 57.627 56.400 0.035 0.000 0.810 72 E CB 0.303 30.058 29.700 0.092 0.000 0.739 72 E HN 0.348 nan 8.360 nan 0.000 0.456 73 E N 0.136 120.354 120.200 0.030 0.000 2.106 73 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 73 E C 2.101 178.717 176.600 0.027 0.000 0.984 73 E CA 0.685 57.102 56.400 0.029 0.000 0.806 73 E CB -0.181 29.532 29.700 0.021 0.000 0.750 73 E HN 0.246 nan 8.360 nan 0.000 0.458 74 R N -0.021 120.485 120.500 0.010 0.000 2.075 74 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 74 R C 2.384 178.709 176.300 0.041 0.000 1.126 74 R CA 0.731 56.834 56.100 0.005 0.000 0.963 74 R CB -0.212 30.065 30.300 -0.038 0.000 0.858 74 R HN 0.070 nan 8.270 nan 0.000 0.435 75 I N 1.556 122.149 120.570 0.038 0.000 2.163 75 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 75 I C 1.769 177.963 176.117 0.129 0.000 1.085 75 I CA 1.411 62.762 61.300 0.086 0.000 1.347 75 I CB -0.410 37.623 38.000 0.055 0.000 1.044 75 I HN 0.132 nan 8.210 nan 0.000 0.408 76 N N 0.005 118.758 118.700 0.089 0.000 2.149 76 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 76 N C 1.802 177.365 175.510 0.087 0.000 1.019 76 N CA 1.080 54.179 53.050 0.082 0.000 0.857 76 N CB -0.505 38.018 38.487 0.061 0.000 0.997 76 N HN 0.210 nan 8.380 nan 0.000 0.426 77 L N -0.084 121.196 121.223 0.095 0.000 2.056 77 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 77 L C 1.942 178.898 176.870 0.144 0.000 1.078 77 L CA 1.298 56.194 54.840 0.094 0.000 0.749 77 L CB -1.058 41.047 42.059 0.078 0.000 0.901 77 L HN 0.003 nan 8.230 nan 0.000 0.433 78 F N -0.169 119.781 119.950 0.000 0.000 2.126 78 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 78 F C 2.241 178.055 175.800 0.024 0.000 1.096 78 F CA 1.597 59.599 58.000 0.002 0.000 1.255 78 F CB -0.457 38.538 39.000 -0.008 0.000 0.997 78 F HN 0.050 nan 8.300 nan 0.000 0.479 79 L N -0.421 120.854 121.223 0.088 0.000 2.042 79 L HA -0.303 4.036 4.340 -0.001 0.000 0.210 79 L C 2.580 179.431 176.870 -0.032 0.000 1.076 79 L CA 1.693 56.537 54.840 0.007 0.000 0.749 79 L CB -0.955 41.140 42.059 0.059 0.000 0.893 79 L HN -0.116 nan 8.230 nan 0.000 0.432 80 K N -0.560 119.838 120.400 -0.004 0.000 2.147 80 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 80 K C 1.927 178.509 176.600 -0.031 0.000 1.049 80 K CA 1.124 57.408 56.287 -0.005 0.000 0.936 80 K CB -0.286 32.223 32.500 0.016 0.000 0.722 80 K HN 0.493 nan 8.250 nan 0.000 0.446 81 E N -0.134 120.021 120.200 -0.075 0.000 2.028 81 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 81 E C 2.095 178.612 176.600 -0.137 0.000 0.988 81 E CA 1.405 57.741 56.400 -0.107 0.000 0.799 81 E CB -0.267 29.337 29.700 -0.159 0.000 0.755 81 E HN 0.388 nan 8.360 nan 0.000 0.447 82 I N 1.738 122.157 120.570 -0.251 0.000 2.381 82 I HA -0.291 3.878 4.170 -0.001 0.000 0.255 82 I C 2.159 178.285 176.117 0.015 0.000 1.140 82 I CA 1.115 62.341 61.300 -0.124 0.000 1.404 82 I CB -0.258 37.658 38.000 -0.140 0.000 1.075 82 I HN 0.070 nan 8.210 nan 0.000 0.433 83 D N 1.230 121.623 120.400 -0.011 0.000 2.117 83 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 83 D C 2.124 178.436 176.300 0.021 0.000 0.982 83 D CA 1.683 55.688 54.000 0.007 0.000 0.828 83 D CB -0.232 40.568 40.800 0.000 0.000 0.967 83 D HN 0.375 nan 8.370 nan 0.000 0.464 84 N N -0.251 118.462 118.700 0.021 0.000 2.573 84 N HA -0.003 4.736 4.740 -0.001 0.000 0.187 84 N C 0.817 176.365 175.510 0.064 0.000 1.107 84 N CA 0.695 53.767 53.050 0.036 0.000 0.918 84 N CB -0.598 37.910 38.487 0.036 0.000 0.966 84 N HN 0.258 nan 8.380 nan 0.000 0.448 85 I N 0.994 121.615 120.570 0.086 0.000 2.331 85 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 85 I C 0.235 176.471 176.117 0.199 0.000 0.998 85 I CA -0.653 60.738 61.300 0.152 0.000 1.267 85 I CB 1.382 39.478 38.000 0.159 0.000 1.386 85 I HN 0.323 nan 8.210 nan 0.000 0.476 86 D N 8.142 128.640 120.400 0.164 0.000 2.352 86 D HA 0.478 5.117 4.640 -0.001 0.000 0.245 86 D C -0.607 175.839 176.300 0.244 0.000 1.224 86 D CA -0.134 53.938 54.000 0.119 0.000 0.879 86 D CB 0.192 41.029 40.800 0.063 0.000 1.057 86 D HN 0.450 nan 8.370 nan 0.000 0.491 87 F N -2.461 117.505 119.950 0.027 0.000 2.664 87 F HA 0.738 5.264 4.527 -0.002 0.000 0.317 87 F C 0.642 176.460 175.800 0.029 0.000 1.108 87 F CA -0.411 57.610 58.000 0.036 0.000 0.957 87 F CB 1.103 40.137 39.000 0.057 0.000 1.365 87 F HN 0.262 nan 8.300 nan 0.000 0.475 88 D N 0.752 121.133 120.400 -0.030 0.000 2.230 88 D HA 0.484 5.123 4.640 -0.001 0.000 0.274 88 D C 1.472 177.682 176.300 -0.149 0.000 1.222 88 D CA 0.541 54.453 54.000 -0.147 0.000 0.943 88 D CB -1.271 39.496 40.800 -0.054 0.000 0.920 88 D HN 1.578 nan 8.370 nan 0.000 0.300 89 G N -1.036 107.815 108.800 0.085 0.000 2.594 89 G HA2 0.146 4.105 3.960 -0.001 0.000 0.297 89 G HA3 0.146 4.105 3.960 -0.001 0.000 0.297 89 G C 0.042 174.998 174.900 0.094 0.000 1.273 89 G CA 0.758 45.970 45.100 0.187 0.000 0.974 89 G HN 1.699 nan 8.290 nan 0.000 0.552 90 L N -1.945 119.404 121.223 0.210 0.000 2.545 90 L HA 0.670 5.009 4.340 -0.001 0.000 0.258 90 L C -0.821 176.233 176.870 0.307 0.000 0.942 90 L CA -0.680 54.261 54.840 0.167 0.000 0.855 90 L CB 2.312 44.401 42.059 0.051 0.000 1.374 90 L HN 0.943 nan 8.230 nan 0.000 0.411 91 V N 4.578 124.631 119.914 0.231 0.000 2.531 91 V HA 0.685 4.804 4.120 -0.001 0.000 0.301 91 V C -0.744 175.510 176.094 0.267 0.000 1.034 91 V CA -0.449 61.983 62.300 0.220 0.000 0.865 91 V CB 1.401 33.328 31.823 0.172 0.000 0.995 91 V HN 0.666 nan 8.190 nan 0.000 0.424 92 F N 1.759 121.809 119.950 0.166 0.000 2.613 92 F HA 0.961 5.487 4.527 -0.002 0.000 0.314 92 F C -0.198 175.669 175.800 0.111 0.000 1.075 92 F CA -0.685 57.386 58.000 0.119 0.000 0.945 92 F CB 1.832 40.895 39.000 0.105 0.000 1.310 92 F HN 0.522 nan 8.300 nan 0.000 0.467 93 T N -0.194 114.592 114.554 0.387 0.000 2.930 93 T HA 0.963 5.313 4.350 -0.001 0.000 0.290 93 T C -0.874 174.049 174.700 0.371 0.000 1.052 93 T CA -0.424 61.841 62.100 0.274 0.000 1.017 93 T CB 1.558 70.525 68.868 0.165 0.000 1.137 93 T HN 1.777 nan 8.240 nan 0.000 0.511 94 A N 0.937 123.913 122.820 0.261 0.000 2.604 94 A HA 0.629 4.948 4.320 -0.001 0.000 0.295 94 A C -1.528 176.154 177.584 0.163 0.000 1.067 94 A CA -0.935 51.234 52.037 0.220 0.000 0.683 94 A CB 1.260 20.423 19.000 0.272 0.000 1.281 94 A HN 0.811 nan 8.150 nan 0.000 0.407 95 D N 1.163 121.666 120.400 0.170 0.000 2.304 95 D HA 0.468 5.107 4.640 -0.001 0.000 0.250 95 D C 0.180 176.565 176.300 0.142 0.000 1.107 95 D CA 0.426 54.557 54.000 0.218 0.000 0.885 95 D CB 1.732 42.697 40.800 0.276 0.000 1.192 95 D HN 0.896 nan 8.370 nan 0.000 0.436 96 V N 0.021 119.987 119.914 0.086 0.000 3.130 96 V HA 0.598 4.718 4.120 -0.001 0.000 0.310 96 V C -0.755 175.378 176.094 0.064 0.000 1.158 96 V CA -1.096 61.243 62.300 0.065 0.000 1.029 96 V CB 2.274 34.116 31.823 0.033 0.000 1.057 96 V HN 0.287 nan 8.190 nan 0.000 0.436 97 N N 0.770 119.507 118.700 0.060 0.000 2.476 97 N HA 0.630 5.370 4.740 -0.001 0.000 0.257 97 N C -0.879 174.652 175.510 0.035 0.000 0.970 97 N CA -0.274 52.811 53.050 0.057 0.000 0.938 97 N CB 1.691 40.208 38.487 0.050 0.000 1.144 97 N HN 0.755 nan 8.380 nan 0.000 0.500 98 V N 3.272 123.211 119.914 0.042 0.000 2.530 98 V HA 0.257 4.376 4.120 -0.001 0.000 0.282 98 V C 0.055 176.177 176.094 0.048 0.000 1.048 98 V CA -0.495 61.830 62.300 0.041 0.000 0.997 98 V CB 1.302 33.151 31.823 0.042 0.000 0.987 98 V HN 0.314 nan 8.190 nan 0.000 0.477 99 V N 6.134 126.067 119.914 0.030 0.000 2.427 99 V HA 0.450 4.569 4.120 -0.001 0.000 0.286 99 V C 0.359 176.478 176.094 0.042 0.000 1.034 99 V CA -0.977 61.336 62.300 0.021 0.000 0.893 99 V CB 1.565 33.391 31.823 0.005 0.000 0.982 99 V HN 0.757 nan 8.190 nan 0.000 0.452 100 K N 0.000 120.437 120.400 0.062 0.000 2.780 100 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 100 K CA 0.000 56.327 56.287 0.067 0.000 0.838 100 K CB 0.000 32.568 32.500 0.113 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543