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 2vqf_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 0.000 177.306 177.300 0.010 0.000 0.000 16 P CA 0.000 63.105 63.100 0.008 0.000 0.000 16 P CB 0.000 31.705 31.700 0.008 0.000 0.000 17 S N 1.585 117.290 115.700 0.009 0.000 3.858 17 S HA -0.133 4.337 4.470 -0.000 0.000 0.356 17 S C -0.190 174.417 174.600 0.012 0.000 1.013 17 S CA 0.272 58.479 58.200 0.011 0.000 1.083 17 S CB -0.972 62.237 63.200 0.015 0.000 0.883 17 S HN 0.469 nan 8.310 nan 0.000 0.475 18 R N 1.835 122.341 120.500 0.009 0.000 2.335 18 R HA 0.423 4.763 4.340 -0.000 0.000 0.302 18 R C -0.088 176.215 176.300 0.005 0.000 1.147 18 R CA -0.393 55.712 56.100 0.008 0.000 1.111 18 R CB 0.750 31.055 30.300 0.008 0.000 1.122 18 R HN 0.553 nan 8.270 nan 0.000 0.557 19 K N 0.581 120.983 120.400 0.004 0.000 3.365 19 K HA 0.357 4.677 4.320 -0.000 0.000 0.187 19 K C -0.791 175.807 176.600 -0.003 0.000 1.062 19 K CA -0.250 56.036 56.287 -0.001 0.000 0.882 19 K CB 1.454 33.951 32.500 -0.005 0.000 0.750 19 K HN 0.579 nan 8.250 nan 0.000 0.479 20 A N 1.194 124.015 122.820 0.002 0.000 1.554 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.210 20 A C -0.512 177.075 177.584 0.005 0.000 1.250 20 A CA 0.025 52.064 52.037 0.003 0.000 0.617 20 A CB -0.939 18.058 19.000 -0.005 0.000 1.224 20 A HN 0.327 nan 8.150 nan 0.000 0.190 21 K N 1.844 122.256 120.400 0.021 0.000 2.485 21 K HA 0.278 4.598 4.320 -0.000 0.000 0.277 21 K C 1.415 178.031 176.600 0.028 0.000 0.990 21 K CA 0.543 56.852 56.287 0.038 0.000 0.994 21 K CB 0.403 32.940 32.500 0.062 0.000 0.906 21 K HN 0.805 nan 8.250 nan 0.000 0.488 22 V N 2.844 122.765 119.914 0.013 0.000 2.636 22 V HA -0.302 3.818 4.120 -0.000 0.000 0.258 22 V C 2.144 178.223 176.094 -0.025 0.000 1.092 22 V CA 1.980 64.225 62.300 -0.091 0.000 1.110 22 V CB -0.596 31.067 31.823 -0.266 0.000 0.685 22 V HN 0.745 nan 8.190 nan 0.000 0.481 23 K N 0.109 120.593 120.400 0.140 0.000 2.076 23 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 23 K C 2.241 178.930 176.600 0.147 0.000 1.051 23 K CA 1.129 57.554 56.287 0.231 0.000 0.949 23 K CB -0.249 32.406 32.500 0.260 0.000 0.726 23 K HN 0.393 nan 8.250 nan 0.000 0.443 24 A N 1.148 124.020 122.820 0.087 0.000 1.842 24 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 24 A C 1.720 179.329 177.584 0.043 0.000 1.206 24 A CA 2.273 54.345 52.037 0.059 0.000 0.630 24 A CB -1.594 17.428 19.000 0.037 0.000 0.839 24 A HN 0.575 nan 8.150 nan 0.000 0.447 25 T N -1.576 112.984 114.554 0.011 0.000 4.612 25 T HA 0.409 4.759 4.350 -0.000 0.000 0.226 25 T C -0.358 174.327 174.700 -0.026 0.000 0.789 25 T CA 0.503 62.595 62.100 -0.013 0.000 0.896 25 T CB -1.057 67.788 68.868 -0.038 0.000 1.419 25 T HN 0.695 nan 8.240 nan 0.000 0.898 26 L N 0.010 121.246 121.223 0.022 0.000 2.921 26 L HA 0.684 5.024 4.340 -0.000 0.000 0.261 26 L C -0.017 176.931 176.870 0.130 0.000 0.984 26 L CA -0.190 54.673 54.840 0.038 0.000 0.951 26 L CB 1.052 43.104 42.059 -0.011 0.000 1.495 26 L HN 0.408 nan 8.230 nan 0.000 0.414 27 G N 0.416 109.310 108.800 0.156 0.000 2.849 27 G HA2 0.390 4.350 3.960 -0.000 0.000 0.174 27 G HA3 0.390 4.350 3.960 -0.000 0.000 0.174 27 G C -0.755 174.312 174.900 0.279 0.000 1.370 27 G CA -0.305 44.895 45.100 0.168 0.000 1.040 27 G HN 0.814 nan 8.290 nan 0.000 0.582 28 E N -0.695 119.602 120.200 0.163 0.000 2.383 28 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 28 E C -1.119 175.624 176.600 0.238 0.000 1.050 28 E CA -0.347 56.104 56.400 0.085 0.000 0.896 28 E CB 0.383 30.094 29.700 0.019 0.000 0.982 28 E HN 0.365 nan 8.360 nan 0.000 0.424 29 F N 0.777 120.745 119.950 0.029 0.000 2.704 29 F HA 0.211 4.738 4.527 -0.000 0.000 0.312 29 F C -1.406 174.408 175.800 0.024 0.000 1.108 29 F CA -1.436 56.583 58.000 0.032 0.000 1.005 29 F CB 0.649 39.685 39.000 0.060 0.000 1.277 29 F HN 0.231 nan 8.300 nan 0.000 0.445 30 D N 3.621 124.118 120.400 0.162 0.000 2.383 30 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 30 D C 0.938 177.332 176.300 0.156 0.000 1.263 30 D CA 0.133 54.174 54.000 0.069 0.000 0.936 30 D CB 0.698 41.523 40.800 0.041 0.000 1.053 30 D HN 0.776 nan 8.370 nan 0.000 0.507 31 L N 2.788 124.073 121.223 0.103 0.000 2.450 31 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 31 L C 2.114 179.042 176.870 0.096 0.000 1.145 31 L CA 0.815 55.748 54.840 0.156 0.000 0.801 31 L CB -0.111 41.969 42.059 0.034 0.000 0.924 31 L HN 0.355 nan 8.230 nan 0.000 0.447 32 R N -0.529 120.013 120.500 0.071 0.000 2.507 32 R HA 0.030 4.370 4.340 -0.000 0.000 0.298 32 R C -0.213 176.143 176.300 0.093 0.000 0.999 32 R CA -0.160 55.988 56.100 0.081 0.000 1.082 32 R CB 0.212 30.547 30.300 0.058 0.000 1.246 32 R HN 0.043 nan 8.270 nan 0.000 0.553 33 D N 0.202 120.633 120.400 0.051 0.000 2.428 33 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 33 D C 0.427 176.695 176.300 -0.053 0.000 1.123 33 D CA -0.593 53.359 54.000 -0.080 0.000 0.869 33 D CB 0.473 41.236 40.800 -0.062 0.000 1.032 33 D HN 0.273 nan 8.370 nan 0.000 0.506 34 Y N 1.795 122.110 120.300 0.026 0.000 2.553 34 Y HA 0.263 4.813 4.550 -0.000 0.000 0.303 34 Y C 1.272 177.181 175.900 0.015 0.000 1.194 34 Y CA -0.033 58.076 58.100 0.015 0.000 1.305 34 Y CB -0.057 38.406 38.460 0.005 0.000 1.045 34 Y HN 0.209 nan 8.280 nan 0.000 0.514 35 R N 0.248 120.653 120.500 -0.158 0.000 2.373 35 R HA 0.078 4.418 4.340 -0.000 0.000 0.221 35 R C 0.253 176.530 176.300 -0.038 0.000 0.893 35 R CA -0.016 56.040 56.100 -0.073 0.000 1.049 35 R CB 0.096 30.299 30.300 -0.162 0.000 1.119 35 R HN 0.333 nan 8.270 nan 0.000 0.535 36 N N 1.821 120.499 118.700 -0.037 0.000 3.027 36 N HA -0.014 4.726 4.740 -0.000 0.000 0.309 36 N C 1.001 176.508 175.510 -0.006 0.000 1.222 36 N CA -0.412 52.629 53.050 -0.016 0.000 1.187 36 N CB 0.411 38.899 38.487 0.001 0.000 1.458 36 N HN -0.062 nan 8.380 nan 0.000 0.535 37 V N 1.687 121.599 119.914 -0.003 0.000 2.250 37 V HA -0.350 3.769 4.120 -0.000 0.000 0.250 37 V C 2.401 178.481 176.094 -0.023 0.000 1.060 37 V CA 1.948 64.247 62.300 -0.002 0.000 1.030 37 V CB -0.516 31.308 31.823 0.002 0.000 0.643 37 V HN 0.715 nan 8.190 nan 0.000 0.445 38 E N 0.237 120.417 120.200 -0.033 0.000 2.219 38 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 38 E C 2.110 178.654 176.600 -0.094 0.000 0.998 38 E CA 1.740 58.108 56.400 -0.054 0.000 0.818 38 E CB -0.771 28.902 29.700 -0.046 0.000 0.741 38 E HN 0.529 nan 8.360 nan 0.000 0.477 39 V N 1.187 121.044 119.914 -0.095 0.000 2.492 39 V HA -0.079 4.041 4.120 -0.000 0.000 0.241 39 V C 2.558 178.565 176.094 -0.146 0.000 1.041 39 V CA 0.712 62.907 62.300 -0.175 0.000 1.057 39 V CB -0.407 31.311 31.823 -0.176 0.000 0.711 39 V HN 0.100 nan 8.190 nan 0.000 0.468 40 L N 0.093 121.312 121.223 -0.008 0.000 2.017 40 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 40 L C 2.561 179.467 176.870 0.061 0.000 1.073 40 L CA 1.802 56.716 54.840 0.123 0.000 0.745 40 L CB -0.769 41.343 42.059 0.087 0.000 0.894 40 L HN 0.266 nan 8.230 nan 0.000 0.432 41 K N 0.191 120.580 120.400 -0.017 0.000 2.242 41 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 41 K C 2.261 178.805 176.600 -0.093 0.000 1.045 41 K CA 1.351 57.614 56.287 -0.039 0.000 0.930 41 K CB 0.034 32.505 32.500 -0.049 0.000 0.726 41 K HN 0.251 nan 8.250 nan 0.000 0.462 42 R N -0.502 119.872 120.500 -0.211 0.000 2.115 42 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 42 R C 1.996 178.055 176.300 -0.401 0.000 1.111 42 R CA 1.124 57.002 56.100 -0.371 0.000 0.976 42 R CB -0.499 29.433 30.300 -0.612 0.000 0.870 42 R HN 0.276 nan 8.270 nan 0.000 0.445 43 F N 0.737 120.639 119.950 -0.078 0.000 2.811 43 F HA 0.133 4.660 4.527 0.000 0.000 0.301 43 F C 0.936 176.713 175.800 -0.038 0.000 1.151 43 F CA 0.025 57.992 58.000 -0.054 0.000 1.412 43 F CB 0.067 39.036 39.000 -0.051 0.000 1.113 43 F HN -0.186 nan 8.300 nan 0.000 0.579 44 L N -0.422 120.844 121.223 0.071 0.000 2.334 44 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 44 L C 0.877 177.756 176.870 0.014 0.000 1.036 44 L CA -0.839 54.027 54.840 0.043 0.000 0.807 44 L CB 1.477 43.550 42.059 0.023 0.000 1.231 44 L HN 0.006 nan 8.230 nan 0.000 0.438 45 S N 0.913 116.624 115.700 0.019 0.000 2.549 45 S HA 0.127 4.597 4.470 -0.000 0.000 0.260 45 S C 0.882 175.484 174.600 0.003 0.000 1.217 45 S CA -0.397 57.809 58.200 0.009 0.000 1.001 45 S CB 0.398 63.608 63.200 0.015 0.000 1.059 45 S HN 0.622 nan 8.310 nan 0.000 0.537 46 E N 0.805 121.007 120.200 0.003 0.000 2.110 46 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 46 E C 0.985 177.590 176.600 0.009 0.000 0.988 46 E CA 1.421 57.823 56.400 0.002 0.000 0.804 46 E CB -1.005 28.696 29.700 0.003 0.000 0.745 46 E HN 0.629 nan 8.360 nan 0.000 0.458 47 T N -0.852 113.711 114.554 0.015 0.000 2.793 47 T HA 0.398 4.748 4.350 -0.000 0.000 0.299 47 T C 1.232 175.948 174.700 0.026 0.000 1.038 47 T CA -0.016 62.098 62.100 0.023 0.000 0.948 47 T CB 0.862 69.746 68.868 0.026 0.000 1.231 47 T HN 0.250 nan 8.240 nan 0.000 0.538 48 G N 0.062 108.884 108.800 0.037 0.000 3.383 48 G HA2 0.161 4.121 3.960 -0.000 0.000 0.251 48 G HA3 0.161 4.121 3.960 -0.000 0.000 0.251 48 G C 0.166 175.080 174.900 0.023 0.000 1.203 48 G CA -0.259 44.862 45.100 0.034 0.000 0.852 48 G HN 0.385 nan 8.290 nan 0.000 0.531 49 K N 0.585 121.001 120.400 0.026 0.000 2.270 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 49 K C 0.042 176.656 176.600 0.024 0.000 1.023 49 K CA -0.390 55.910 56.287 0.022 0.000 0.955 49 K CB 1.818 34.334 32.500 0.026 0.000 0.975 49 K HN 0.076 nan 8.250 nan 0.000 0.471 50 I N 4.411 124.992 120.570 0.018 0.000 2.587 50 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 50 I C 0.467 176.611 176.117 0.045 0.000 1.134 50 I CA -0.137 61.182 61.300 0.032 0.000 1.410 50 I CB 0.007 38.011 38.000 0.007 0.000 1.392 50 I HN 0.338 nan 8.210 nan 0.000 0.545 51 L N 8.663 129.933 121.223 0.079 0.000 2.483 51 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 51 L C -1.846 175.064 176.870 0.066 0.000 1.213 51 L CA -1.139 53.748 54.840 0.078 0.000 0.843 51 L CB -0.190 41.937 42.059 0.112 0.000 1.107 51 L HN 0.379 nan 8.230 nan 0.000 0.487 52 P HA 0.096 nan 4.420 nan 0.000 0.285 52 P C 0.272 177.601 177.300 0.047 0.000 1.282 52 P CA -0.410 62.712 63.100 0.037 0.000 0.778 52 P CB 0.466 32.184 31.700 0.030 0.000 1.222 53 R N -0.057 120.464 120.500 0.035 0.000 2.161 53 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 53 R C 1.981 178.310 176.300 0.047 0.000 1.055 53 R CA 0.901 57.024 56.100 0.040 0.000 0.996 53 R CB -0.425 29.889 30.300 0.023 0.000 0.901 53 R HN 0.322 nan 8.270 nan 0.000 0.456 54 R N 0.269 120.792 120.500 0.038 0.000 2.200 54 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 54 R C 2.047 178.373 176.300 0.044 0.000 1.127 54 R CA 1.150 57.271 56.100 0.035 0.000 0.989 54 R CB -0.074 30.241 30.300 0.026 0.000 0.869 54 R HN 0.043 nan 8.270 nan 0.000 0.459 55 R N -1.243 119.291 120.500 0.057 0.000 2.164 55 R HA 0.106 4.446 4.340 -0.000 0.000 0.198 55 R C 2.144 178.508 176.300 0.108 0.000 1.028 55 R CA 1.513 57.651 56.100 0.064 0.000 1.083 55 R CB -0.634 29.699 30.300 0.054 0.000 1.026 55 R HN 0.405 nan 8.270 nan 0.000 0.514 56 T N -1.930 112.718 114.554 0.157 0.000 2.788 56 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 56 T C 1.709 176.554 174.700 0.241 0.000 1.044 56 T CA 1.705 63.978 62.100 0.287 0.000 1.139 56 T CB -0.284 68.715 68.868 0.218 0.000 0.867 56 T HN 0.421 nan 8.240 nan 0.000 0.454 57 G N 1.348 110.231 108.800 0.138 0.000 2.234 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 57 G C 0.186 175.147 174.900 0.101 0.000 0.987 57 G CA 0.355 45.522 45.100 0.111 0.000 0.625 57 G HN 0.667 nan 8.290 nan 0.000 0.532 58 L N 1.250 122.538 121.223 0.107 0.000 2.444 58 L HA 0.454 4.794 4.340 -0.000 0.000 0.251 58 L C 1.584 178.468 176.870 0.023 0.000 1.247 58 L CA 0.477 55.351 54.840 0.056 0.000 0.825 58 L CB 0.374 42.429 42.059 -0.008 0.000 1.129 58 L HN 0.542 nan 8.230 nan 0.000 0.527 59 S N -1.027 114.674 115.700 0.002 0.000 2.747 59 S HA 0.414 4.884 4.470 -0.000 0.000 0.300 59 S C 0.912 175.504 174.600 -0.014 0.000 1.121 59 S CA -0.335 57.863 58.200 -0.004 0.000 0.995 59 S CB 1.324 64.519 63.200 -0.008 0.000 1.113 59 S HN 0.751 nan 8.310 nan 0.000 0.547 60 G N 1.046 109.840 108.800 -0.011 0.000 2.586 60 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 60 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 60 G C 1.226 176.114 174.900 -0.021 0.000 1.216 60 G CA 1.343 46.435 45.100 -0.014 0.000 0.786 60 G HN 0.802 nan 8.290 nan 0.000 0.583 61 K N 0.448 120.835 120.400 -0.022 0.000 2.057 61 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 61 K C 2.506 179.085 176.600 -0.035 0.000 1.049 61 K CA 1.597 57.869 56.287 -0.026 0.000 0.931 61 K CB -0.157 32.329 32.500 -0.024 0.000 0.714 61 K HN 0.524 nan 8.250 nan 0.000 0.440 62 E N 0.222 120.397 120.200 -0.040 0.000 2.007 62 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 62 E C 2.144 178.700 176.600 -0.073 0.000 0.999 62 E CA 1.359 57.726 56.400 -0.055 0.000 0.811 62 E CB -0.136 29.533 29.700 -0.051 0.000 0.762 62 E HN 0.244 nan 8.360 nan 0.000 0.450 63 Q N 1.319 121.075 119.800 -0.074 0.000 2.173 63 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 63 Q C 1.994 177.948 176.000 -0.076 0.000 0.989 63 Q CA 1.788 57.535 55.803 -0.093 0.000 0.872 63 Q CB -0.142 28.561 28.738 -0.058 0.000 0.909 63 Q HN 0.089 nan 8.270 nan 0.000 0.420 64 R N -0.601 119.867 120.500 -0.052 0.000 2.148 64 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 64 R C 1.756 178.031 176.300 -0.041 0.000 1.103 64 R CA 1.311 57.387 56.100 -0.040 0.000 0.983 64 R CB -0.077 30.206 30.300 -0.029 0.000 0.874 64 R HN 0.419 nan 8.270 nan 0.000 0.451 65 I N 0.165 120.707 120.570 -0.046 0.000 2.852 65 I HA -0.154 4.016 4.170 -0.000 0.000 0.264 65 I C 2.021 178.111 176.117 -0.045 0.000 1.179 65 I CA 0.063 61.342 61.300 -0.035 0.000 1.480 65 I CB -0.083 37.900 38.000 -0.027 0.000 1.111 65 I HN 0.176 nan 8.210 nan 0.000 0.441 66 L N 1.747 122.916 121.223 -0.090 0.000 1.994 66 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 66 L C 2.665 179.479 176.870 -0.092 0.000 1.071 66 L CA 2.243 57.000 54.840 -0.139 0.000 0.745 66 L CB -0.735 41.145 42.059 -0.298 0.000 0.892 66 L HN 0.192 nan 8.230 nan 0.000 0.431 67 A N -0.459 122.311 122.820 -0.083 0.000 1.859 67 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 67 A C 2.391 179.946 177.584 -0.049 0.000 1.198 67 A CA 2.367 54.367 52.037 -0.061 0.000 0.629 67 A CB -0.841 18.129 19.000 -0.050 0.000 0.830 67 A HN 0.443 nan 8.150 nan 0.000 0.446 68 K N -0.735 119.643 120.400 -0.038 0.000 2.113 68 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 68 K C 2.075 178.662 176.600 -0.022 0.000 1.047 68 K CA 2.187 58.456 56.287 -0.031 0.000 0.928 68 K CB -0.739 31.748 32.500 -0.021 0.000 0.716 68 K HN 0.549 nan 8.250 nan 0.000 0.446 69 T N 0.760 115.315 114.554 0.001 0.000 2.639 69 T HA -0.079 4.271 4.350 -0.000 0.000 0.261 69 T C 1.834 176.554 174.700 0.032 0.000 1.053 69 T CA 1.615 63.745 62.100 0.051 0.000 1.158 69 T CB -0.302 68.606 68.868 0.068 0.000 0.863 69 T HN 0.128 nan 8.240 nan 0.000 0.413 70 I N 1.048 121.617 120.570 -0.003 0.000 2.145 70 I HA -0.281 3.889 4.170 -0.000 0.000 0.244 70 I C 2.470 178.535 176.117 -0.088 0.000 1.075 70 I CA 1.588 62.870 61.300 -0.029 0.000 1.332 70 I CB -0.375 37.599 38.000 -0.043 0.000 1.033 70 I HN 0.265 nan 8.210 nan 0.000 0.410 71 K N 0.172 120.510 120.400 -0.103 0.000 2.280 71 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 71 K C 2.154 178.680 176.600 -0.124 0.000 1.047 71 K CA 0.976 57.174 56.287 -0.149 0.000 0.942 71 K CB -0.112 32.326 32.500 -0.103 0.000 0.739 71 K HN 0.378 nan 8.250 nan 0.000 0.457 72 R N 0.249 120.697 120.500 -0.087 0.000 2.066 72 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 72 R C 2.448 178.716 176.300 -0.053 0.000 1.122 72 R CA 0.940 56.974 56.100 -0.111 0.000 0.974 72 R CB -0.288 29.895 30.300 -0.195 0.000 0.871 72 R HN 0.130 nan 8.270 nan 0.000 0.435 73 A N 1.717 124.543 122.820 0.010 0.000 1.873 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 73 A C 2.113 179.695 177.584 -0.005 0.000 1.193 73 A CA 1.503 53.569 52.037 0.049 0.000 0.629 73 A CB -0.517 18.512 19.000 0.047 0.000 0.826 73 A HN 0.222 nan 8.150 nan 0.000 0.447 74 R N -0.566 119.863 120.500 -0.118 0.000 2.112 74 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 74 R C 2.053 178.391 176.300 0.063 0.000 1.137 74 R CA 1.933 57.904 56.100 -0.216 0.000 0.944 74 R CB -0.685 29.089 30.300 -0.876 0.000 0.857 74 R HN 0.617 nan 8.270 nan 0.000 0.435 75 I N 0.919 121.523 120.570 0.056 0.000 2.335 75 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 75 I C 2.096 178.279 176.117 0.112 0.000 1.129 75 I CA 1.197 62.591 61.300 0.158 0.000 1.402 75 I CB -0.250 37.796 38.000 0.077 0.000 1.069 75 I HN 0.211 nan 8.210 nan 0.000 0.424 76 L N 0.263 121.529 121.223 0.073 0.000 2.478 76 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 76 L C 1.779 178.701 176.870 0.087 0.000 1.140 76 L CA 0.839 55.723 54.840 0.074 0.000 0.842 76 L CB -0.413 41.697 42.059 0.086 0.000 0.953 76 L HN 0.554 nan 8.230 nan 0.000 0.452 77 G N -0.255 108.613 108.800 0.112 0.000 2.199 77 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 77 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 77 G C 0.893 175.845 174.900 0.087 0.000 0.982 77 G CA 0.425 45.593 45.100 0.113 0.000 0.632 77 G HN 0.304 nan 8.290 nan 0.000 0.529 78 L N -0.522 120.745 121.223 0.074 0.000 2.201 78 L HA 0.310 4.650 4.340 -0.000 0.000 0.212 78 L C 1.469 178.366 176.870 0.046 0.000 1.105 78 L CA 0.845 55.720 54.840 0.057 0.000 0.775 78 L CB -0.205 41.891 42.059 0.062 0.000 0.913 78 L HN 0.255 nan 8.230 nan 0.000 0.440 79 L N -0.490 120.758 121.223 0.041 0.000 2.333 79 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 79 L C -2.364 174.531 176.870 0.041 0.000 1.014 79 L CA -1.904 52.947 54.840 0.018 0.000 0.820 79 L CB 2.635 44.680 42.059 -0.023 0.000 1.352 79 L HN -0.255 nan 8.230 nan 0.000 0.421 80 P HA 0.233 nan 4.420 nan 0.000 0.278 80 P C -0.269 177.096 177.300 0.109 0.000 1.258 80 P CA -0.275 62.907 63.100 0.137 0.000 0.811 80 P CB 1.234 32.992 31.700 0.096 0.000 1.063 81 F N -1.007 118.950 119.950 0.013 0.000 2.500 81 F HA 0.208 4.735 4.527 -0.000 0.000 0.285 81 F C 1.567 177.373 175.800 0.011 0.000 1.088 81 F CA 0.826 58.833 58.000 0.012 0.000 1.432 81 F CB 0.047 39.053 39.000 0.009 0.000 1.131 81 F HN 0.243 nan 8.300 nan 0.000 0.582 82 T N -0.047 114.637 114.554 0.217 0.000 2.923 82 T HA 0.429 4.779 4.350 -0.000 0.000 0.311 82 T C -1.353 173.395 174.700 0.079 0.000 1.183 82 T CA -0.614 61.556 62.100 0.117 0.000 1.020 82 T CB 1.414 70.340 68.868 0.097 0.000 1.165 82 T HN -0.142 nan 8.240 nan 0.000 0.482 83 E N 2.155 122.387 120.200 0.053 0.000 2.336 83 E HA 0.435 4.785 4.350 -0.000 0.000 0.267 83 E C -0.768 175.848 176.600 0.028 0.000 0.906 83 E CA -0.965 55.457 56.400 0.037 0.000 0.781 83 E CB 2.123 31.841 29.700 0.030 0.000 1.261 83 E HN 0.640 nan 8.360 nan 0.000 0.436 84 K N 0.949 121.362 120.400 0.021 0.000 2.143 84 K HA 0.457 4.777 4.320 -0.000 0.000 0.272 84 K C -0.097 176.511 176.600 0.012 0.000 1.001 84 K CA -0.934 55.363 56.287 0.015 0.000 0.915 84 K CB 1.164 33.671 32.500 0.012 0.000 1.047 84 K HN 0.194 nan 8.250 nan 0.000 0.458 85 L N 2.936 124.165 121.223 0.011 0.000 2.319 85 L HA 0.084 4.424 4.340 -0.000 0.000 0.280 85 L C -0.536 176.338 176.870 0.006 0.000 1.099 85 L CA -0.361 54.484 54.840 0.008 0.000 0.828 85 L CB 1.218 43.282 42.059 0.008 0.000 1.150 85 L HN 0.523 nan 8.230 nan 0.000 0.442 86 V N 4.691 124.608 119.914 0.004 0.000 2.322 86 V HA 0.729 4.849 4.120 -0.000 0.000 0.258 86 V C 0.398 176.493 176.094 0.002 0.000 1.074 86 V CA -0.273 62.029 62.300 0.003 0.000 0.909 86 V CB -0.023 31.801 31.823 0.002 0.000 1.090 86 V HN 0.997 nan 8.190 nan 0.000 0.486 87 R N 2.336 122.838 120.500 0.002 0.000 4.851 87 R HA 0.228 4.568 4.340 -0.000 0.000 0.242 87 R C -0.348 175.954 176.300 0.002 0.000 0.896 87 R CA 0.012 56.113 56.100 0.002 0.000 0.598 87 R CB -0.690 29.611 30.300 0.001 0.000 2.092 87 R HN 0.914 nan 8.270 nan 0.000 0.362 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 56.289 56.287 0.003 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