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 1pnx_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 0.000 177.302 177.300 0.004 0.000 0.000 16 P CA 0.000 63.102 63.100 0.003 0.000 0.000 16 P CB 0.000 31.701 31.700 0.002 0.000 0.000 17 S N 0.365 116.067 115.700 0.003 0.000 3.812 17 S HA -0.112 4.358 4.470 0.000 0.000 0.341 17 S C -0.016 174.586 174.600 0.003 0.000 1.057 17 S CA 0.783 58.985 58.200 0.003 0.000 1.015 17 S CB -1.085 62.119 63.200 0.007 0.000 0.893 17 S HN 0.388 nan 8.310 nan 0.000 0.476 18 R N 0.690 121.191 120.500 0.001 0.000 3.135 18 R HA 0.339 4.679 4.340 0.000 0.000 0.343 18 R C 0.986 177.284 176.300 -0.003 0.000 1.227 18 R CA -0.279 55.821 56.100 0.001 0.000 1.227 18 R CB 0.292 30.593 30.300 0.002 0.000 1.436 18 R HN 0.522 nan 8.270 nan 0.000 0.595 19 K N 0.353 120.750 120.400 -0.006 0.000 2.141 19 K HA 0.319 4.639 4.320 0.000 0.000 0.202 19 K C 0.249 176.842 176.600 -0.013 0.000 1.045 19 K CA 0.988 57.269 56.287 -0.010 0.000 0.971 19 K CB 0.557 33.049 32.500 -0.013 0.000 0.795 19 K HN 0.230 nan 8.250 nan 0.000 0.459 20 A N 0.764 123.575 122.820 -0.014 0.000 2.538 20 A HA 0.289 4.609 4.320 0.000 0.000 0.306 20 A C -1.798 175.773 177.584 -0.021 0.000 0.999 20 A CA -1.076 50.951 52.037 -0.017 0.000 0.829 20 A CB 0.452 19.437 19.000 -0.026 0.000 1.143 20 A HN -0.048 nan 8.150 nan 0.000 0.378 21 K N 1.490 121.885 120.400 -0.009 0.000 2.349 21 K HA 0.415 4.735 4.320 0.000 0.000 0.288 21 K C 1.248 177.831 176.600 -0.029 0.000 1.058 21 K CA 0.062 56.349 56.287 -0.001 0.000 0.953 21 K CB 1.021 33.537 32.500 0.026 0.000 0.997 21 K HN 0.601 nan 8.250 nan 0.000 0.477 22 V N 3.826 123.694 119.914 -0.077 0.000 2.453 22 V HA -0.321 3.799 4.120 0.000 0.000 0.252 22 V C 2.248 178.246 176.094 -0.159 0.000 1.068 22 V CA 1.955 64.122 62.300 -0.221 0.000 1.070 22 V CB -0.441 31.106 31.823 -0.461 0.000 0.664 22 V HN 0.796 nan 8.190 nan 0.000 0.461 23 K N 0.337 120.763 120.400 0.043 0.000 1.985 23 K HA -0.179 4.141 4.320 0.000 0.000 0.210 23 K C 2.262 178.950 176.600 0.146 0.000 1.047 23 K CA 1.653 58.070 56.287 0.216 0.000 0.932 23 K CB -0.387 32.258 32.500 0.242 0.000 0.716 23 K HN 0.388 nan 8.250 nan 0.000 0.439 24 A N 0.774 123.640 122.820 0.077 0.000 1.883 24 A HA -0.099 4.221 4.320 0.000 0.000 0.217 24 A C 1.528 179.133 177.584 0.034 0.000 1.186 24 A CA 1.998 54.066 52.037 0.051 0.000 0.624 24 A CB -0.969 18.048 19.000 0.029 0.000 0.822 24 A HN 0.447 nan 8.150 nan 0.000 0.444 25 T N 0.664 115.219 114.554 0.001 0.000 4.647 25 T HA 0.442 4.792 4.350 0.000 0.000 0.224 25 T C -0.514 174.170 174.700 -0.026 0.000 0.928 25 T CA 0.642 62.728 62.100 -0.024 0.000 0.969 25 T CB -1.161 67.672 68.868 -0.059 0.000 1.425 25 T HN 0.419 nan 8.240 nan 0.000 1.045 26 L N -0.345 120.897 121.223 0.031 0.000 3.167 26 L HA 0.600 4.940 4.340 0.000 0.000 0.273 26 L C -0.150 176.808 176.870 0.148 0.000 0.969 26 L CA -0.477 54.404 54.840 0.069 0.000 1.033 26 L CB 0.318 42.408 42.059 0.053 0.000 1.544 26 L HN 0.314 nan 8.230 nan 0.000 0.393 27 G N -0.021 108.897 108.800 0.196 0.000 2.606 27 G HA2 0.536 4.496 3.960 0.000 0.000 0.262 27 G HA3 0.536 4.496 3.960 0.000 0.000 0.262 27 G C -1.163 173.888 174.900 0.251 0.000 1.394 27 G CA -0.431 44.780 45.100 0.185 0.000 1.044 27 G HN 0.600 nan 8.290 nan 0.000 0.553 28 E N 0.409 120.680 120.200 0.117 0.000 1.996 28 E HA 0.384 4.734 4.350 0.000 0.000 0.280 28 E C -0.628 175.995 176.600 0.039 0.000 1.092 28 E CA -0.137 56.253 56.400 -0.017 0.000 0.862 28 E CB 0.321 30.000 29.700 -0.035 0.000 1.066 28 E HN 0.364 nan 8.360 nan 0.000 0.396 29 F N -0.813 119.157 119.950 0.034 0.000 2.523 29 F HA 0.540 5.067 4.527 0.000 0.000 0.329 29 F C 0.154 175.958 175.800 0.006 0.000 1.061 29 F CA -1.806 56.210 58.000 0.027 0.000 0.967 29 F CB 0.936 39.972 39.000 0.060 0.000 1.218 29 F HN 0.006 nan 8.300 nan 0.000 0.480 30 D N 2.228 122.729 120.400 0.168 0.000 2.468 30 D HA 0.185 4.825 4.640 0.000 0.000 0.218 30 D C 0.862 177.240 176.300 0.130 0.000 1.155 30 D CA -0.041 53.995 54.000 0.060 0.000 0.924 30 D CB 0.385 41.200 40.800 0.024 0.000 1.029 30 D HN 0.725 nan 8.370 nan 0.000 0.515 31 L N 2.624 123.910 121.223 0.105 0.000 2.357 31 L HA -0.165 4.175 4.340 0.000 0.000 0.220 31 L C 2.286 179.182 176.870 0.043 0.000 1.123 31 L CA 0.892 55.803 54.840 0.119 0.000 0.782 31 L CB -0.148 41.926 42.059 0.026 0.000 0.910 31 L HN 0.373 nan 8.230 nan 0.000 0.442 32 R N -0.119 120.395 120.500 0.023 0.000 2.246 32 R HA -0.053 4.287 4.340 0.000 0.000 0.199 32 R C 0.464 176.764 176.300 0.000 0.000 0.984 32 R CA 0.046 56.156 56.100 0.017 0.000 1.015 32 R CB 0.153 30.455 30.300 0.003 0.000 0.930 32 R HN 0.137 nan 8.270 nan 0.000 0.475 33 D N 0.350 120.729 120.400 -0.035 0.000 2.346 33 D HA -0.120 4.520 4.640 0.000 0.000 0.260 33 D C 0.076 176.319 176.300 -0.096 0.000 1.252 33 D CA -0.131 53.784 54.000 -0.142 0.000 0.895 33 D CB 0.459 41.203 40.800 -0.093 0.000 1.097 33 D HN 0.299 nan 8.370 nan 0.000 0.489 34 Y N 2.152 122.452 120.300 -0.001 0.000 2.470 34 Y HA 0.374 4.924 4.550 0.000 0.000 0.302 34 Y C 0.936 176.831 175.900 -0.009 0.000 1.194 34 Y CA -0.371 57.722 58.100 -0.012 0.000 1.271 34 Y CB -0.044 38.407 38.460 -0.016 0.000 1.092 34 Y HN 0.301 nan 8.280 nan 0.000 0.513 35 R N 0.064 120.556 120.500 -0.013 0.000 2.487 35 R HA 0.101 4.441 4.340 0.000 0.000 0.272 35 R C 0.137 176.443 176.300 0.010 0.000 0.928 35 R CA -0.059 56.064 56.100 0.039 0.000 1.077 35 R CB 0.173 30.462 30.300 -0.018 0.000 1.265 35 R HN 0.326 nan 8.270 nan 0.000 0.537 36 N N 1.839 120.535 118.700 -0.007 0.000 3.193 36 N HA -0.005 4.735 4.740 0.000 0.000 0.312 36 N C 1.000 176.512 175.510 0.004 0.000 1.261 36 N CA -0.333 52.715 53.050 -0.002 0.000 1.208 36 N CB 0.412 38.900 38.487 0.001 0.000 1.471 36 N HN -0.071 nan 8.380 nan 0.000 0.548 37 V N 1.006 120.927 119.914 0.011 0.000 2.439 37 V HA -0.308 3.812 4.120 0.000 0.000 0.253 37 V C 2.100 178.193 176.094 -0.002 0.000 1.074 37 V CA 1.592 63.898 62.300 0.010 0.000 1.076 37 V CB -0.464 31.367 31.823 0.013 0.000 0.664 37 V HN 0.619 nan 8.190 nan 0.000 0.461 38 E N 0.106 120.301 120.200 -0.007 0.000 2.033 38 E HA -0.215 4.135 4.350 0.000 0.000 0.199 38 E C 2.301 178.878 176.600 -0.037 0.000 1.011 38 E CA 1.711 58.100 56.400 -0.018 0.000 0.815 38 E CB -0.990 28.702 29.700 -0.013 0.000 0.755 38 E HN 0.515 nan 8.360 nan 0.000 0.451 39 V N 1.116 121.004 119.914 -0.043 0.000 2.379 39 V HA -0.108 4.012 4.120 0.000 0.000 0.243 39 V C 2.442 178.524 176.094 -0.020 0.000 1.035 39 V CA 0.781 63.026 62.300 -0.091 0.000 1.035 39 V CB -0.364 31.368 31.823 -0.151 0.000 0.673 39 V HN 0.160 nan 8.190 nan 0.000 0.457 40 L N 0.756 121.994 121.223 0.025 0.000 1.997 40 L HA -0.285 4.055 4.340 0.000 0.000 0.216 40 L C 2.689 179.644 176.870 0.141 0.000 1.074 40 L CA 2.586 57.489 54.840 0.105 0.000 0.763 40 L CB -1.112 40.964 42.059 0.029 0.000 0.890 40 L HN 0.396 nan 8.230 nan 0.000 0.434 41 K N 0.327 120.751 120.400 0.041 0.000 2.293 41 K HA -0.237 4.083 4.320 0.000 0.000 0.204 41 K C 2.105 178.693 176.600 -0.020 0.000 1.045 41 K CA 1.305 57.598 56.287 0.010 0.000 0.933 41 K CB -0.081 32.412 32.500 -0.012 0.000 0.736 41 K HN 0.223 nan 8.250 nan 0.000 0.463 42 R N -0.048 120.408 120.500 -0.072 0.000 2.115 42 R HA -0.065 4.275 4.340 0.000 0.000 0.230 42 R C 1.522 177.616 176.300 -0.343 0.000 1.111 42 R CA 0.982 56.924 56.100 -0.264 0.000 0.976 42 R CB -0.360 29.651 30.300 -0.481 0.000 0.870 42 R HN 0.258 nan 8.270 nan 0.000 0.445 43 F N 0.220 120.114 119.950 -0.094 0.000 2.692 43 F HA 0.226 4.753 4.527 0.000 0.000 0.303 43 F C 0.748 176.520 175.800 -0.047 0.000 1.114 43 F CA 0.010 57.971 58.000 -0.065 0.000 1.361 43 F CB 0.037 38.998 39.000 -0.064 0.000 1.063 43 F HN -0.236 nan 8.300 nan 0.000 0.550 44 L N 0.057 121.323 121.223 0.072 0.000 2.322 44 L HA 0.371 4.711 4.340 0.000 0.000 0.279 44 L C 0.896 177.772 176.870 0.011 0.000 1.036 44 L CA -0.874 53.990 54.840 0.039 0.000 0.807 44 L CB 1.588 43.659 42.059 0.020 0.000 1.226 44 L HN 0.109 nan 8.230 nan 0.000 0.433 45 S N 1.218 116.927 115.700 0.014 0.000 2.650 45 S HA 0.007 4.477 4.470 0.000 0.000 0.251 45 S C 0.614 175.214 174.600 0.001 0.000 1.325 45 S CA -0.404 57.800 58.200 0.006 0.000 0.967 45 S CB 0.297 63.505 63.200 0.012 0.000 1.000 45 S HN 0.606 nan 8.310 nan 0.000 0.584 46 E N 0.360 120.560 120.200 -0.000 0.000 2.505 46 E HA 0.222 4.572 4.350 0.000 0.000 0.197 46 E C -0.053 176.551 176.600 0.006 0.000 1.111 46 E CA 0.322 56.721 56.400 -0.001 0.000 0.887 46 E CB -0.473 29.226 29.700 -0.002 0.000 0.913 46 E HN 0.564 nan 8.360 nan 0.000 0.517 47 T N -2.241 112.319 114.554 0.010 0.000 2.812 47 T HA 0.438 4.788 4.350 0.000 0.000 0.294 47 T C 1.145 175.856 174.700 0.018 0.000 1.159 47 T CA -0.484 61.627 62.100 0.018 0.000 1.008 47 T CB 1.575 70.456 68.868 0.021 0.000 1.289 47 T HN 0.009 nan 8.240 nan 0.000 0.514 48 G N 0.418 109.234 108.800 0.027 0.000 2.653 48 G HA2 -0.047 3.913 3.960 0.000 0.000 0.212 48 G HA3 -0.047 3.913 3.960 0.000 0.000 0.212 48 G C 0.359 175.260 174.900 0.002 0.000 1.138 48 G CA 0.503 45.612 45.100 0.015 0.000 0.782 48 G HN 0.512 nan 8.290 nan 0.000 0.535 49 K N 0.280 120.689 120.400 0.015 0.000 2.436 49 K HA 0.217 4.537 4.320 0.000 0.000 0.275 49 K C 0.124 176.734 176.600 0.016 0.000 0.999 49 K CA -0.066 56.230 56.287 0.015 0.000 0.980 49 K CB 1.170 33.682 32.500 0.021 0.000 0.919 49 K HN 0.100 nan 8.250 nan 0.000 0.484 50 I N 4.323 124.901 120.570 0.014 0.000 2.416 50 I HA 0.033 4.203 4.170 0.000 0.000 0.288 50 I C 0.368 176.513 176.117 0.045 0.000 1.051 50 I CA -0.421 60.897 61.300 0.030 0.000 1.375 50 I CB 0.311 38.317 38.000 0.011 0.000 1.407 50 I HN 0.323 nan 8.210 nan 0.000 0.516 51 L N 8.012 129.280 121.223 0.075 0.000 2.452 51 L HA 0.236 4.576 4.340 0.000 0.000 0.267 51 L C -2.083 174.830 176.870 0.071 0.000 1.188 51 L CA -1.415 53.467 54.840 0.069 0.000 0.821 51 L CB -0.035 42.071 42.059 0.078 0.000 1.102 51 L HN 0.337 nan 8.230 nan 0.000 0.470 52 P HA 0.171 nan 4.420 nan 0.000 0.274 52 P C 0.038 177.374 177.300 0.060 0.000 1.246 52 P CA -0.505 62.622 63.100 0.046 0.000 0.795 52 P CB 0.555 32.275 31.700 0.033 0.000 1.006 53 R N 1.116 121.648 120.500 0.053 0.000 2.152 53 R HA -0.144 4.196 4.340 0.000 0.000 0.232 53 R C 1.974 178.308 176.300 0.056 0.000 1.117 53 R CA 1.360 57.498 56.100 0.062 0.000 0.981 53 R CB -0.393 29.936 30.300 0.047 0.000 0.870 53 R HN 0.492 nan 8.270 nan 0.000 0.451 54 R N 0.222 120.747 120.500 0.041 0.000 2.133 54 R HA -0.122 4.218 4.340 0.000 0.000 0.247 54 R C 2.092 178.412 176.300 0.034 0.000 1.151 54 R CA 1.364 57.483 56.100 0.032 0.000 0.971 54 R CB -0.157 30.157 30.300 0.024 0.000 0.866 54 R HN 0.163 nan 8.270 nan 0.000 0.447 55 R N -0.522 120.002 120.500 0.040 0.000 2.279 55 R HA 0.049 4.389 4.340 0.000 0.000 0.195 55 R C 2.050 178.378 176.300 0.047 0.000 0.905 55 R CA 1.304 57.423 56.100 0.031 0.000 1.044 55 R CB 0.142 30.454 30.300 0.020 0.000 1.056 55 R HN 0.353 nan 8.270 nan 0.000 0.535 56 T N -2.228 112.388 114.554 0.103 0.000 3.088 56 T HA 0.057 4.407 4.350 0.000 0.000 0.259 56 T C 1.521 176.338 174.700 0.194 0.000 1.122 56 T CA 0.878 63.098 62.100 0.201 0.000 1.095 56 T CB 0.132 69.207 68.868 0.346 0.000 0.930 56 T HN 0.363 nan 8.240 nan 0.000 0.508 57 G N 1.290 110.161 108.800 0.119 0.000 2.200 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.268 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.268 57 G C 0.110 175.085 174.900 0.124 0.000 0.986 57 G CA 0.825 45.987 45.100 0.103 0.000 0.677 57 G HN 0.637 nan 8.290 nan 0.000 0.532 58 L N 0.285 121.599 121.223 0.152 0.000 2.490 58 L HA 0.588 4.928 4.340 0.000 0.000 0.245 58 L C 1.421 178.331 176.870 0.067 0.000 1.185 58 L CA -0.020 54.894 54.840 0.124 0.000 0.813 58 L CB 0.993 43.127 42.059 0.125 0.000 1.233 58 L HN 0.410 nan 8.230 nan 0.000 0.489 59 S N -1.239 114.486 115.700 0.041 0.000 2.747 59 S HA 0.369 4.839 4.470 0.000 0.000 0.300 59 S C 0.900 175.509 174.600 0.016 0.000 1.121 59 S CA -0.249 57.965 58.200 0.023 0.000 0.995 59 S CB 1.340 64.547 63.200 0.011 0.000 1.113 59 S HN 0.754 nan 8.310 nan 0.000 0.547 60 G N 0.792 109.598 108.800 0.011 0.000 2.513 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 60 G C 1.257 176.157 174.900 -0.000 0.000 1.160 60 G CA 1.244 46.348 45.100 0.006 0.000 0.767 60 G HN 0.771 nan 8.290 nan 0.000 0.571 61 K N 0.328 120.726 120.400 -0.003 0.000 2.001 61 K HA -0.059 4.261 4.320 0.000 0.000 0.208 61 K C 2.537 179.128 176.600 -0.015 0.000 1.048 61 K CA 1.373 57.654 56.287 -0.009 0.000 0.932 61 K CB -0.165 32.328 32.500 -0.011 0.000 0.715 61 K HN 0.450 nan 8.250 nan 0.000 0.437 62 E N 0.400 120.591 120.200 -0.015 0.000 2.033 62 E HA -0.300 4.050 4.350 0.000 0.000 0.199 62 E C 2.130 178.712 176.600 -0.030 0.000 1.011 62 E CA 1.635 58.021 56.400 -0.023 0.000 0.815 62 E CB -0.158 29.535 29.700 -0.011 0.000 0.755 62 E HN 0.272 nan 8.360 nan 0.000 0.451 63 Q N 1.246 121.037 119.800 -0.016 0.000 2.248 63 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 63 Q C 1.948 177.928 176.000 -0.032 0.000 0.984 63 Q CA 1.615 57.404 55.803 -0.023 0.000 0.875 63 Q CB -0.095 28.647 28.738 0.008 0.000 0.910 63 Q HN 0.101 nan 8.270 nan 0.000 0.433 64 R N -0.572 119.914 120.500 -0.022 0.000 2.153 64 R HA 0.025 4.365 4.340 0.000 0.000 0.218 64 R C 1.758 178.042 176.300 -0.027 0.000 1.072 64 R CA 1.080 57.168 56.100 -0.020 0.000 0.990 64 R CB -0.022 30.271 30.300 -0.012 0.000 0.889 64 R HN 0.418 nan 8.270 nan 0.000 0.452 65 I N 0.399 120.949 120.570 -0.032 0.000 2.584 65 I HA -0.179 3.991 4.170 0.000 0.000 0.255 65 I C 2.147 178.235 176.117 -0.048 0.000 1.145 65 I CA 0.215 61.497 61.300 -0.030 0.000 1.462 65 I CB -0.144 37.840 38.000 -0.026 0.000 1.102 65 I HN 0.157 nan 8.210 nan 0.000 0.433 66 L N 1.692 122.864 121.223 -0.086 0.000 1.989 66 L HA -0.193 4.147 4.340 0.000 0.000 0.211 66 L C 2.729 179.536 176.870 -0.106 0.000 1.071 66 L CA 2.223 56.972 54.840 -0.150 0.000 0.749 66 L CB -0.660 41.239 42.059 -0.267 0.000 0.890 66 L HN 0.211 nan 8.230 nan 0.000 0.431 67 A N -0.520 122.253 122.820 -0.078 0.000 1.896 67 A HA -0.339 3.981 4.320 0.000 0.000 0.220 67 A C 2.408 179.962 177.584 -0.050 0.000 1.206 67 A CA 2.521 54.524 52.037 -0.057 0.000 0.647 67 A CB -0.789 18.189 19.000 -0.037 0.000 0.828 67 A HN 0.533 nan 8.150 nan 0.000 0.455 68 K N -1.480 118.899 120.400 -0.035 0.000 2.063 68 K HA -0.122 4.198 4.320 0.000 0.000 0.208 68 K C 2.224 178.813 176.600 -0.019 0.000 1.048 68 K CA 1.784 58.056 56.287 -0.025 0.000 0.928 68 K CB -0.417 32.077 32.500 -0.010 0.000 0.713 68 K HN 0.566 nan 8.250 nan 0.000 0.442 69 T N 1.728 116.277 114.554 -0.007 0.000 2.701 69 T HA -0.071 4.279 4.350 0.000 0.000 0.263 69 T C 1.893 176.591 174.700 -0.003 0.000 1.040 69 T CA 1.058 63.177 62.100 0.031 0.000 1.147 69 T CB -0.123 68.757 68.868 0.021 0.000 0.865 69 T HN 0.150 nan 8.240 nan 0.000 0.426 70 I N 0.651 121.190 120.570 -0.052 0.000 2.454 70 I HA -0.177 3.993 4.170 0.000 0.000 0.254 70 I C 2.427 178.470 176.117 -0.123 0.000 1.156 70 I CA 1.310 62.564 61.300 -0.076 0.000 1.433 70 I CB -0.285 37.666 38.000 -0.082 0.000 1.082 70 I HN 0.240 nan 8.210 nan 0.000 0.432 71 K N 0.475 120.807 120.400 -0.114 0.000 2.076 71 K HA -0.047 4.273 4.320 0.000 0.000 0.204 71 K C 2.271 178.790 176.600 -0.135 0.000 1.051 71 K CA 0.793 56.989 56.287 -0.153 0.000 0.949 71 K CB -0.081 32.364 32.500 -0.091 0.000 0.726 71 K HN 0.193 nan 8.250 nan 0.000 0.443 72 R N 0.651 121.092 120.500 -0.097 0.000 2.083 72 R HA -0.116 4.224 4.340 0.000 0.000 0.237 72 R C 2.334 178.563 176.300 -0.119 0.000 1.137 72 R CA 1.482 57.500 56.100 -0.137 0.000 0.951 72 R CB -0.383 29.802 30.300 -0.191 0.000 0.851 72 R HN 0.183 nan 8.270 nan 0.000 0.434 73 A N 0.884 123.670 122.820 -0.056 0.000 2.019 73 A HA -0.160 4.160 4.320 0.000 0.000 0.219 73 A C 2.017 179.562 177.584 -0.065 0.000 1.164 73 A CA 1.152 53.180 52.037 -0.015 0.000 0.644 73 A CB -0.291 18.718 19.000 0.016 0.000 0.805 73 A HN 0.235 nan 8.150 nan 0.000 0.449 74 R N -0.641 119.755 120.500 -0.172 0.000 2.062 74 R HA 0.058 4.398 4.340 0.000 0.000 0.229 74 R C 1.992 178.301 176.300 0.015 0.000 1.128 74 R CA 1.381 57.298 56.100 -0.305 0.000 0.960 74 R CB -0.400 29.308 30.300 -0.986 0.000 0.855 74 R HN 0.521 nan 8.270 nan 0.000 0.432 75 I N 1.136 121.738 120.570 0.053 0.000 2.127 75 I HA -0.319 3.851 4.170 0.000 0.000 0.241 75 I C 2.099 178.269 176.117 0.088 0.000 1.075 75 I CA 1.446 62.835 61.300 0.149 0.000 1.334 75 I CB -0.243 37.792 38.000 0.060 0.000 1.040 75 I HN 0.212 nan 8.210 nan 0.000 0.405 76 L N 0.396 121.633 121.223 0.023 0.000 2.447 76 L HA -0.158 4.182 4.340 0.000 0.000 0.225 76 L C 1.703 178.604 176.870 0.052 0.000 1.148 76 L CA 1.059 55.914 54.840 0.025 0.000 0.808 76 L CB -0.855 41.214 42.059 0.016 0.000 0.928 76 L HN 0.643 nan 8.230 nan 0.000 0.448 77 G N -0.821 108.026 108.800 0.077 0.000 2.175 77 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 77 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 77 G C 0.825 175.762 174.900 0.062 0.000 0.982 77 G CA 0.400 45.552 45.100 0.087 0.000 0.641 77 G HN 0.318 nan 8.290 nan 0.000 0.527 78 L N -0.664 120.586 121.223 0.045 0.000 2.109 78 L HA 0.341 4.681 4.340 0.000 0.000 0.207 78 L C 1.545 178.428 176.870 0.020 0.000 1.086 78 L CA 0.826 55.687 54.840 0.035 0.000 0.760 78 L CB -0.193 41.892 42.059 0.043 0.000 0.910 78 L HN 0.204 nan 8.230 nan 0.000 0.437 79 L N 0.398 121.619 121.223 -0.003 0.000 2.334 79 L HA 0.434 4.774 4.340 0.000 0.000 0.273 79 L C -2.201 174.643 176.870 -0.043 0.000 1.013 79 L CA -1.999 52.821 54.840 -0.033 0.000 0.816 79 L CB 2.048 44.063 42.059 -0.073 0.000 1.278 79 L HN -0.204 nan 8.230 nan 0.000 0.431 80 P HA 0.130 nan 4.420 nan 0.000 0.274 80 P C -0.132 177.154 177.300 -0.023 0.000 1.256 80 P CA -0.155 62.979 63.100 0.056 0.000 0.795 80 P CB 1.001 32.734 31.700 0.056 0.000 1.038 81 F N -1.065 118.888 119.950 0.006 0.000 2.559 81 F HA 0.206 4.733 4.527 0.000 0.000 0.286 81 F C 1.459 177.263 175.800 0.007 0.000 1.108 81 F CA 0.884 58.888 58.000 0.006 0.000 1.436 81 F CB 0.308 39.310 39.000 0.002 0.000 1.130 81 F HN 0.269 nan 8.300 nan 0.000 0.584 82 T N -0.034 114.635 114.554 0.192 0.000 3.087 82 T HA 0.318 4.668 4.350 0.000 0.000 0.351 82 T C -1.568 173.177 174.700 0.075 0.000 1.520 82 T CA -0.714 61.450 62.100 0.106 0.000 1.111 82 T CB 1.122 70.050 68.868 0.100 0.000 1.353 82 T HN -0.174 nan 8.240 nan 0.000 0.481 83 E N 2.445 122.675 120.200 0.049 0.000 2.263 83 E HA 0.488 4.838 4.350 0.000 0.000 0.264 83 E C -0.533 176.083 176.600 0.026 0.000 0.923 83 E CA -0.921 55.500 56.400 0.035 0.000 0.802 83 E CB 1.806 31.522 29.700 0.027 0.000 1.228 83 E HN 0.559 nan 8.360 nan 0.000 0.417 84 K N 0.732 121.144 120.400 0.021 0.000 2.237 84 K HA 0.270 4.590 4.320 0.000 0.000 0.270 84 K C -0.101 176.506 176.600 0.012 0.000 1.015 84 K CA -0.705 55.591 56.287 0.016 0.000 0.949 84 K CB 0.649 33.157 32.500 0.013 0.000 0.976 84 K HN 0.139 nan 8.250 nan 0.000 0.472 85 L N 2.780 124.009 121.223 0.010 0.000 2.292 85 L HA 0.226 4.566 4.340 0.000 0.000 0.284 85 L C -1.020 175.853 176.870 0.006 0.000 1.065 85 L CA -0.306 54.538 54.840 0.008 0.000 0.806 85 L CB 1.514 43.578 42.059 0.008 0.000 1.175 85 L HN 0.283 nan 8.230 nan 0.000 0.431 86 V N 6.735 126.651 119.914 0.004 0.000 2.435 86 V HA 0.770 4.890 4.120 0.000 0.000 0.290 86 V C 0.365 176.460 176.094 0.002 0.000 1.030 86 V CA -0.496 61.806 62.300 0.003 0.000 0.881 86 V CB 1.150 32.974 31.823 0.002 0.000 0.983 86 V HN 0.929 nan 8.190 nan 0.000 0.445 87 R N 2.163 122.664 120.500 0.002 0.000 3.945 87 R HA -0.069 4.271 4.340 0.000 0.000 0.076 87 R C 0.210 176.511 176.300 0.002 0.000 0.492 87 R CA 0.329 56.429 56.100 0.001 0.000 0.754 87 R CB -1.178 29.122 30.300 0.001 0.000 0.908 87 R HN 0.833 nan 8.270 nan 0.000 0.593 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