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 2uxd_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 0.000 177.302 177.300 0.003 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 0.762 116.463 115.700 0.002 0.000 3.578 17 S HA -0.107 4.363 4.470 -0.000 0.000 0.449 17 S C -0.261 174.338 174.600 -0.001 0.000 0.853 17 S CA 0.397 58.598 58.200 0.001 0.000 1.348 17 S CB -1.079 62.123 63.200 0.004 0.000 0.907 17 S HN 0.391 nan 8.310 nan 0.000 0.627 18 R N 2.555 123.053 120.500 -0.003 0.000 2.477 18 R HA 0.489 4.829 4.340 -0.000 0.000 0.285 18 R C 0.673 176.969 176.300 -0.007 0.000 1.415 18 R CA -0.404 55.693 56.100 -0.004 0.000 1.446 18 R CB 0.863 31.161 30.300 -0.003 0.000 1.110 18 R HN 0.690 nan 8.270 nan 0.000 0.590 19 K N -0.591 119.803 120.400 -0.010 0.000 2.832 19 K HA 0.473 4.793 4.320 -0.000 0.000 0.279 19 K C 0.213 176.803 176.600 -0.016 0.000 2.110 19 K CA -0.051 56.227 56.287 -0.014 0.000 1.163 19 K CB 0.274 32.763 32.500 -0.018 0.000 2.731 19 K HN 0.210 nan 8.250 nan 0.000 0.582 20 A N 0.993 123.800 122.820 -0.023 0.000 3.754 20 A HA 0.770 5.090 4.320 -0.000 0.000 0.177 20 A C -1.182 176.387 177.584 -0.025 0.000 1.197 20 A CA 0.237 52.259 52.037 -0.026 0.000 1.373 20 A CB 0.738 19.715 19.000 -0.038 0.000 1.583 20 A HN 0.181 nan 8.150 nan 0.000 0.668 21 K N -1.151 119.226 120.400 -0.038 0.000 2.372 21 K HA 0.258 4.578 4.320 -0.000 0.000 0.354 21 K C -0.249 176.315 176.600 -0.061 0.000 1.394 21 K CA 0.123 56.390 56.287 -0.033 0.000 1.138 21 K CB 0.341 32.837 32.500 -0.006 0.000 1.399 21 K HN 0.338 nan 8.250 nan 0.000 0.480 22 V N 3.413 123.253 119.914 -0.124 0.000 2.708 22 V HA -0.362 3.758 4.120 -0.000 0.000 0.264 22 V C 2.143 178.143 176.094 -0.156 0.000 1.124 22 V CA 2.377 64.523 62.300 -0.257 0.000 1.138 22 V CB -0.496 31.017 31.823 -0.517 0.000 0.706 22 V HN 0.653 nan 8.190 nan 0.000 0.493 23 K N 0.359 120.758 120.400 -0.001 0.000 1.980 23 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 23 K C 2.282 178.936 176.600 0.090 0.000 1.043 23 K CA 1.365 57.721 56.287 0.115 0.000 0.938 23 K CB -0.334 32.237 32.500 0.119 0.000 0.724 23 K HN 0.390 nan 8.250 nan 0.000 0.438 24 A N 0.571 123.417 122.820 0.044 0.000 1.930 24 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 24 A C 1.474 179.066 177.584 0.012 0.000 1.175 24 A CA 1.671 53.728 52.037 0.034 0.000 0.627 24 A CB -0.714 18.297 19.000 0.019 0.000 0.815 24 A HN 0.423 nan 8.150 nan 0.000 0.443 25 T N 0.540 115.079 114.554 -0.024 0.000 4.210 25 T HA 0.431 4.781 4.350 -0.000 0.000 0.229 25 T C -0.509 174.150 174.700 -0.068 0.000 0.813 25 T CA 0.645 62.713 62.100 -0.054 0.000 0.888 25 T CB -1.082 67.732 68.868 -0.090 0.000 1.327 25 T HN 0.258 nan 8.240 nan 0.000 0.739 26 L N -1.043 120.171 121.223 -0.015 0.000 3.176 26 L HA 0.644 4.984 4.340 -0.000 0.000 0.294 26 L C 0.088 177.006 176.870 0.080 0.000 0.981 26 L CA -0.513 54.327 54.840 0.001 0.000 1.015 26 L CB 0.530 42.577 42.059 -0.020 0.000 1.591 26 L HN 0.287 nan 8.230 nan 0.000 0.371 27 G N -0.749 108.132 108.800 0.135 0.000 3.264 27 G HA2 0.553 4.513 3.960 -0.000 0.000 0.168 27 G HA3 0.553 4.513 3.960 -0.000 0.000 0.168 27 G C -1.291 173.768 174.900 0.265 0.000 1.145 27 G CA -0.391 44.803 45.100 0.157 0.000 0.855 27 G HN 0.445 nan 8.290 nan 0.000 0.629 28 E N 0.400 120.711 120.200 0.185 0.000 2.223 28 E HA 0.506 4.856 4.350 -0.000 0.000 0.282 28 E C -0.674 176.072 176.600 0.243 0.000 1.046 28 E CA -0.097 56.392 56.400 0.148 0.000 0.857 28 E CB 0.756 30.498 29.700 0.069 0.000 1.055 28 E HN 0.448 nan 8.360 nan 0.000 0.409 29 F N -0.699 119.270 119.950 0.032 0.000 2.715 29 F HA 0.574 5.101 4.527 -0.000 0.000 0.318 29 F C -1.207 174.602 175.800 0.015 0.000 1.141 29 F CA -1.625 56.392 58.000 0.028 0.000 0.950 29 F CB 1.430 40.460 39.000 0.050 0.000 1.374 29 F HN 0.126 nan 8.300 nan 0.000 0.477 30 D N 1.334 121.810 120.400 0.126 0.000 2.280 30 D HA 0.389 5.029 4.640 -0.000 0.000 0.236 30 D C 0.458 176.820 176.300 0.103 0.000 1.082 30 D CA -0.418 53.578 54.000 -0.007 0.000 0.834 30 D CB 1.461 42.284 40.800 0.038 0.000 1.100 30 D HN 0.695 nan 8.370 nan 0.000 0.486 31 L N 3.045 124.223 121.223 -0.074 0.000 2.291 31 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 31 L C 2.195 179.089 176.870 0.041 0.000 1.120 31 L CA 0.508 55.360 54.840 0.020 0.000 0.799 31 L CB -0.113 41.889 42.059 -0.094 0.000 0.925 31 L HN 0.440 nan 8.230 nan 0.000 0.446 32 R N -0.139 120.382 120.500 0.035 0.000 2.313 32 R HA -0.045 4.295 4.340 -0.000 0.000 0.199 32 R C 0.206 176.593 176.300 0.144 0.000 0.958 32 R CA -0.033 56.110 56.100 0.072 0.000 1.047 32 R CB 0.032 30.363 30.300 0.052 0.000 0.955 32 R HN 0.072 nan 8.270 nan 0.000 0.481 33 D N 0.772 121.239 120.400 0.113 0.000 2.383 33 D HA -0.095 4.545 4.640 -0.000 0.000 0.245 33 D C -0.012 176.333 176.300 0.075 0.000 1.263 33 D CA -0.183 53.857 54.000 0.067 0.000 0.936 33 D CB 0.326 41.159 40.800 0.055 0.000 1.053 33 D HN 0.346 nan 8.370 nan 0.000 0.507 34 Y N 1.543 121.846 120.300 0.005 0.000 2.537 34 Y HA 0.373 4.923 4.550 -0.000 0.000 0.303 34 Y C 0.980 176.875 175.900 -0.008 0.000 1.176 34 Y CA -0.350 57.746 58.100 -0.006 0.000 1.273 34 Y CB 0.304 38.758 38.460 -0.009 0.000 1.110 34 Y HN 0.143 nan 8.280 nan 0.000 0.518 35 R N 0.107 120.433 120.500 -0.290 0.000 2.539 35 R HA 0.088 4.428 4.340 -0.000 0.000 0.342 35 R C -0.037 176.188 176.300 -0.126 0.000 0.941 35 R CA -0.072 55.881 56.100 -0.245 0.000 1.146 35 R CB 0.220 30.287 30.300 -0.388 0.000 1.541 35 R HN 0.325 nan 8.270 nan 0.000 0.525 36 N N 1.733 120.383 118.700 -0.083 0.000 3.331 36 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 36 N C 1.039 176.531 175.510 -0.030 0.000 1.326 36 N CA -0.254 52.770 53.050 -0.043 0.000 1.207 36 N CB 0.510 38.991 38.487 -0.010 0.000 1.477 36 N HN -0.105 nan 8.380 nan 0.000 0.541 37 V N 1.190 121.083 119.914 -0.035 0.000 2.250 37 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 37 V C 2.142 178.222 176.094 -0.024 0.000 1.065 37 V CA 1.697 63.981 62.300 -0.027 0.000 1.039 37 V CB -0.421 31.384 31.823 -0.030 0.000 0.647 37 V HN 0.603 nan 8.190 nan 0.000 0.446 38 E N -0.407 119.775 120.200 -0.029 0.000 2.130 38 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 38 E C 2.175 178.749 176.600 -0.044 0.000 0.998 38 E CA 1.588 57.968 56.400 -0.033 0.000 0.806 38 E CB -0.691 28.990 29.700 -0.032 0.000 0.738 38 E HN 0.544 nan 8.360 nan 0.000 0.459 39 V N 0.823 120.707 119.914 -0.052 0.000 2.300 39 V HA -0.133 3.987 4.120 -0.000 0.000 0.241 39 V C 2.333 178.415 176.094 -0.020 0.000 1.034 39 V CA 0.853 63.097 62.300 -0.093 0.000 1.021 39 V CB -0.334 31.392 31.823 -0.162 0.000 0.662 39 V HN 0.163 nan 8.190 nan 0.000 0.458 40 L N 0.119 121.352 121.223 0.016 0.000 2.021 40 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 40 L C 2.598 179.559 176.870 0.150 0.000 1.074 40 L CA 2.570 57.476 54.840 0.111 0.000 0.760 40 L CB -0.986 41.092 42.059 0.032 0.000 0.889 40 L HN 0.407 nan 8.230 nan 0.000 0.433 41 K N 0.111 120.540 120.400 0.048 0.000 2.097 41 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 41 K C 2.216 178.826 176.600 0.018 0.000 1.052 41 K CA 1.584 57.884 56.287 0.021 0.000 0.932 41 K CB -0.089 32.404 32.500 -0.013 0.000 0.716 41 K HN 0.109 nan 8.250 nan 0.000 0.455 42 R N -0.453 120.032 120.500 -0.025 0.000 2.211 42 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 42 R C 1.165 177.306 176.300 -0.265 0.000 1.144 42 R CA 1.140 57.140 56.100 -0.168 0.000 0.992 42 R CB -0.345 29.778 30.300 -0.295 0.000 0.869 42 R HN 0.263 nan 8.270 nan 0.000 0.462 43 F N 0.184 120.096 119.950 -0.063 0.000 2.701 43 F HA 0.201 4.728 4.527 -0.000 0.000 0.295 43 F C -0.059 175.732 175.800 -0.015 0.000 1.165 43 F CA -0.104 57.877 58.000 -0.033 0.000 1.399 43 F CB 0.231 39.219 39.000 -0.020 0.000 0.996 43 F HN -0.220 nan 8.300 nan 0.000 0.513 44 L N -1.287 119.983 121.223 0.079 0.000 2.422 44 L HA 0.421 4.761 4.340 -0.000 0.000 0.264 44 L C 0.478 177.359 176.870 0.017 0.000 0.984 44 L CA -0.728 54.148 54.840 0.059 0.000 0.819 44 L CB 1.848 43.939 42.059 0.053 0.000 1.330 44 L HN -0.013 nan 8.230 nan 0.000 0.410 45 S N 0.127 115.839 115.700 0.020 0.000 2.632 45 S HA 0.137 4.607 4.470 -0.000 0.000 0.254 45 S C 0.963 175.565 174.600 0.004 0.000 1.291 45 S CA -0.151 58.053 58.200 0.006 0.000 0.974 45 S CB 0.321 63.529 63.200 0.013 0.000 1.016 45 S HN 0.626 nan 8.310 nan 0.000 0.579 46 E N 0.654 120.854 120.200 0.000 0.000 2.273 46 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 46 E C 0.286 176.891 176.600 0.008 0.000 1.002 46 E CA 1.181 57.581 56.400 0.000 0.000 0.828 46 E CB -0.490 29.210 29.700 0.000 0.000 0.747 46 E HN 0.680 nan 8.360 nan 0.000 0.491 47 T N -1.567 112.996 114.554 0.015 0.000 2.888 47 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 47 T C 1.144 175.863 174.700 0.032 0.000 1.017 47 T CA -0.251 61.863 62.100 0.024 0.000 1.022 47 T CB 1.802 70.685 68.868 0.026 0.000 1.013 47 T HN 0.105 nan 8.240 nan 0.000 0.465 48 G N 1.501 110.325 108.800 0.040 0.000 2.601 48 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 48 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 48 G C 0.472 175.408 174.900 0.061 0.000 1.132 48 G CA 0.381 45.510 45.100 0.047 0.000 0.761 48 G HN 0.569 nan 8.290 nan 0.000 0.550 49 K N 0.311 120.746 120.400 0.058 0.000 2.448 49 K HA 0.179 4.499 4.320 -0.000 0.000 0.278 49 K C 0.507 177.146 176.600 0.065 0.000 1.009 49 K CA -0.204 56.120 56.287 0.061 0.000 0.995 49 K CB 1.066 33.595 32.500 0.048 0.000 0.917 49 K HN 0.123 nan 8.250 nan 0.000 0.481 50 I N 3.498 124.112 120.570 0.072 0.000 2.754 50 I HA -0.073 4.096 4.170 -0.000 0.000 0.285 50 I C 0.644 176.813 176.117 0.087 0.000 1.166 50 I CA -0.139 61.212 61.300 0.085 0.000 1.417 50 I CB 0.288 38.334 38.000 0.076 0.000 1.382 50 I HN 0.349 nan 8.210 nan 0.000 0.588 51 L N 6.983 128.277 121.223 0.119 0.000 2.397 51 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 51 L C -2.055 174.873 176.870 0.098 0.000 1.148 51 L CA -1.515 53.388 54.840 0.106 0.000 0.825 51 L CB 0.224 42.359 42.059 0.126 0.000 1.117 51 L HN 0.317 nan 8.230 nan 0.000 0.456 52 P HA 0.020 nan 4.420 nan 0.000 0.266 52 P C 0.180 177.523 177.300 0.071 0.000 1.195 52 P CA -0.117 63.018 63.100 0.058 0.000 0.768 52 P CB 0.538 32.262 31.700 0.041 0.000 0.838 53 R N 2.847 123.387 120.500 0.066 0.000 2.091 53 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 53 R C 1.036 177.376 176.300 0.067 0.000 1.136 53 R CA 1.431 57.577 56.100 0.076 0.000 0.959 53 R CB -0.156 30.180 30.300 0.059 0.000 0.856 53 R HN 0.396 nan 8.270 nan 0.000 0.437 54 R N 0.501 121.030 120.500 0.048 0.000 2.845 54 R HA 0.041 4.381 4.340 -0.000 0.000 0.220 54 R C 0.883 177.203 176.300 0.033 0.000 1.528 54 R CA 0.442 56.565 56.100 0.037 0.000 1.374 54 R CB -0.141 30.175 30.300 0.028 0.000 1.104 54 R HN 0.141 nan 8.270 nan 0.000 0.510 55 R N -1.564 118.962 120.500 0.042 0.000 3.246 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.144 55 R C 1.580 177.897 176.300 0.028 0.000 0.772 55 R CA 1.268 57.383 56.100 0.025 0.000 1.364 55 R CB -0.621 29.691 30.300 0.020 0.000 1.665 55 R HN 0.415 nan 8.270 nan 0.000 0.520 56 T N -0.936 113.669 114.554 0.084 0.000 2.962 56 T HA -0.020 4.330 4.350 -0.000 0.000 0.270 56 T C 1.467 176.263 174.700 0.160 0.000 1.088 56 T CA 1.918 64.111 62.100 0.155 0.000 1.127 56 T CB -0.109 68.995 68.868 0.392 0.000 0.883 56 T HN 0.506 nan 8.240 nan 0.000 0.493 57 G N 0.921 109.788 108.800 0.112 0.000 2.189 57 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 57 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 57 G C 0.138 175.109 174.900 0.118 0.000 0.975 57 G CA 0.599 45.756 45.100 0.095 0.000 0.644 57 G HN 0.664 nan 8.290 nan 0.000 0.537 58 L N 0.643 121.961 121.223 0.159 0.000 2.464 58 L HA 0.542 4.882 4.340 -0.000 0.000 0.224 58 L C 1.647 178.563 176.870 0.077 0.000 1.219 58 L CA 0.142 55.063 54.840 0.135 0.000 0.831 58 L CB 0.417 42.567 42.059 0.152 0.000 1.284 58 L HN 0.460 nan 8.230 nan 0.000 0.522 59 S N -0.834 114.896 115.700 0.050 0.000 2.745 59 S HA 0.497 4.967 4.470 -0.000 0.000 0.292 59 S C 0.727 175.342 174.600 0.025 0.000 1.127 59 S CA -0.172 58.047 58.200 0.031 0.000 1.007 59 S CB 1.345 64.555 63.200 0.015 0.000 1.165 59 S HN 0.613 nan 8.310 nan 0.000 0.544 60 A N 0.585 123.415 122.820 0.017 0.000 1.930 60 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 60 A C 2.108 179.695 177.584 0.006 0.000 1.175 60 A CA 1.629 53.674 52.037 0.014 0.000 0.627 60 A CB -0.859 nan 19.000 nan 0.000 0.815 60 A HN 0.875 nan 8.150 nan 0.000 0.443 61 K N -0.397 120.004 120.400 0.000 0.000 2.305 61 K HA -0.051 4.269 4.320 -0.000 0.000 0.199 61 K C 1.614 178.205 176.600 -0.016 0.000 1.047 61 K CA 1.064 57.346 56.287 -0.008 0.000 0.976 61 K CB -0.009 32.484 32.500 -0.012 0.000 0.765 61 K HN 0.643 nan 8.250 nan 0.000 0.474 62 E N 0.229 120.421 120.200 -0.013 0.000 2.024 62 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 62 E C 1.864 178.450 176.600 -0.023 0.000 0.974 62 E CA 0.588 56.972 56.400 -0.027 0.000 0.810 62 E CB -0.091 29.599 29.700 -0.016 0.000 0.775 62 E HN 0.134 nan 8.360 nan 0.000 0.453 63 Q N 1.595 121.397 119.800 0.003 0.000 2.315 63 Q HA -0.251 4.089 4.340 -0.000 0.000 0.213 63 Q C 1.839 177.835 176.000 -0.007 0.000 0.994 63 Q CA 1.732 57.541 55.803 0.010 0.000 0.906 63 Q CB -0.126 28.634 28.738 0.037 0.000 0.918 63 Q HN 0.084 nan 8.270 nan 0.000 0.427 64 R N -0.904 119.590 120.500 -0.009 0.000 2.080 64 R HA 0.084 4.424 4.340 -0.000 0.000 0.222 64 R C 2.166 178.455 176.300 -0.019 0.000 1.107 64 R CA 1.078 57.172 56.100 -0.010 0.000 0.980 64 R CB -0.094 30.201 30.300 -0.007 0.000 0.879 64 R HN 0.394 nan 8.270 nan 0.000 0.439 65 I N 1.003 121.556 120.570 -0.028 0.000 2.202 65 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 65 I C 2.329 178.423 176.117 -0.039 0.000 1.091 65 I CA 0.662 61.943 61.300 -0.031 0.000 1.368 65 I CB -0.348 37.630 38.000 -0.036 0.000 1.058 65 I HN 0.209 nan 8.210 nan 0.000 0.410 66 L N 1.538 122.721 121.223 -0.067 0.000 1.978 66 L HA -0.287 4.053 4.340 -0.000 0.000 0.218 66 L C 2.641 179.466 176.870 -0.075 0.000 1.075 66 L CA 2.424 57.194 54.840 -0.117 0.000 0.767 66 L CB -0.945 40.980 42.059 -0.223 0.000 0.890 66 L HN 0.249 nan 8.230 nan 0.000 0.434 67 A N -0.523 122.269 122.820 -0.047 0.000 1.863 67 A HA -0.366 3.954 4.320 -0.000 0.000 0.218 67 A C 2.389 179.970 177.584 -0.006 0.000 1.233 67 A CA 2.756 54.785 52.037 -0.013 0.000 0.655 67 A CB -0.972 18.029 19.000 0.001 0.000 0.839 67 A HN 0.574 nan 8.150 nan 0.000 0.454 68 K N -1.419 118.975 120.400 -0.009 0.000 2.152 68 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 68 K C 2.180 178.773 176.600 -0.011 0.000 1.048 68 K CA 1.689 57.971 56.287 -0.009 0.000 0.933 68 K CB -0.365 32.125 32.500 -0.017 0.000 0.721 68 K HN 0.610 nan 8.250 nan 0.000 0.447 69 T N 1.642 116.193 114.554 -0.006 0.000 2.639 69 T HA -0.101 4.249 4.350 -0.000 0.000 0.261 69 T C 1.875 176.593 174.700 0.030 0.000 1.053 69 T CA 1.081 63.195 62.100 0.023 0.000 1.158 69 T CB -0.187 68.703 68.868 0.036 0.000 0.863 69 T HN 0.116 nan 8.240 nan 0.000 0.413 70 I N 1.067 121.641 120.570 0.006 0.000 2.074 70 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 70 I C 2.587 178.707 176.117 0.006 0.000 1.037 70 I CA 1.773 63.076 61.300 0.005 0.000 1.301 70 I CB -0.421 37.581 38.000 0.003 0.000 1.016 70 I HN 0.284 nan 8.210 nan 0.000 0.400 71 K N -0.051 120.364 120.400 0.024 0.000 2.173 71 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 71 K C 2.198 178.822 176.600 0.040 0.000 1.046 71 K CA 1.525 57.846 56.287 0.056 0.000 0.929 71 K CB -0.328 32.215 32.500 0.072 0.000 0.720 71 K HN 0.328 nan 8.250 nan 0.000 0.453 72 R N 0.782 121.287 120.500 0.008 0.000 2.066 72 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 72 R C 2.269 178.571 176.300 0.002 0.000 1.131 72 R CA 1.331 57.414 56.100 -0.027 0.000 0.955 72 R CB -0.186 30.052 30.300 -0.104 0.000 0.851 72 R HN 0.192 nan 8.270 nan 0.000 0.432 73 A N 1.054 123.899 122.820 0.041 0.000 1.930 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 73 A C 2.137 179.688 177.584 -0.054 0.000 1.175 73 A CA 1.273 53.344 52.037 0.058 0.000 0.627 73 A CB -0.426 18.612 19.000 0.064 0.000 0.815 73 A HN 0.353 nan 8.150 nan 0.000 0.443 74 R N -0.424 119.984 120.500 -0.153 0.000 2.103 74 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 74 R C 1.925 178.002 176.300 -0.372 0.000 1.142 74 R CA 1.815 57.648 56.100 -0.445 0.000 0.960 74 R CB -0.596 29.276 30.300 -0.714 0.000 0.858 74 R HN 0.604 nan 8.270 nan 0.000 0.439 75 I N 0.707 121.230 120.570 -0.078 0.000 2.286 75 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 75 I C 2.097 178.235 176.117 0.035 0.000 1.115 75 I CA 1.205 62.553 61.300 0.079 0.000 1.392 75 I CB -0.229 37.834 38.000 0.106 0.000 1.065 75 I HN 0.172 nan 8.210 nan 0.000 0.418 76 L N 0.385 121.617 121.223 0.016 0.000 2.362 76 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 76 L C 1.665 178.537 176.870 0.003 0.000 1.134 76 L CA 0.981 55.841 54.840 0.033 0.000 0.807 76 L CB -0.534 41.569 42.059 0.074 0.000 0.927 76 L HN 0.591 nan 8.230 nan 0.000 0.447 77 G N -0.776 107.995 108.800 -0.048 0.000 2.159 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 77 G C 0.732 175.589 174.900 -0.071 0.000 0.986 77 G CA 0.211 45.273 45.100 -0.064 0.000 0.651 77 G HN 0.283 nan 8.290 nan 0.000 0.523 78 L N -0.650 120.532 121.223 -0.068 0.000 2.270 78 L HA 0.418 4.758 4.340 -0.000 0.000 0.210 78 L C 1.388 178.211 176.870 -0.078 0.000 1.104 78 L CA 0.681 55.487 54.840 -0.055 0.000 0.804 78 L CB -0.027 42.014 42.059 -0.031 0.000 0.937 78 L HN 0.215 nan 8.230 nan 0.000 0.450 79 L N -0.069 121.076 121.223 -0.130 0.000 2.333 79 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 79 L C -2.323 174.407 176.870 -0.233 0.000 1.010 79 L CA -1.948 52.807 54.840 -0.141 0.000 0.818 79 L CB 2.037 44.028 42.059 -0.114 0.000 1.306 79 L HN -0.228 nan 8.230 nan 0.000 0.430 80 P HA 0.168 nan 4.420 nan 0.000 0.278 80 P C -0.019 177.203 177.300 -0.129 0.000 1.238 80 P CA -0.153 62.868 63.100 -0.132 0.000 0.794 80 P CB 0.899 32.580 31.700 -0.032 0.000 0.955 81 F N -0.042 119.917 119.950 0.016 0.000 2.473 81 F HA 0.093 4.620 4.527 -0.000 0.000 0.294 81 F C 1.482 177.290 175.800 0.014 0.000 1.103 81 F CA 0.805 58.814 58.000 0.015 0.000 1.442 81 F CB 0.623 39.630 39.000 0.012 0.000 1.097 81 F HN 0.310 nan 8.300 nan 0.000 0.547 82 T N -0.531 114.137 114.554 0.190 0.000 2.977 82 T HA 0.267 4.617 4.350 -0.000 0.000 0.345 82 T C -1.588 173.155 174.700 0.072 0.000 1.562 82 T CA -0.784 61.384 62.100 0.112 0.000 1.090 82 T CB 1.401 70.330 68.868 0.102 0.000 1.383 82 T HN -0.176 nan 8.240 nan 0.000 0.484 83 E N 1.864 122.094 120.200 0.049 0.000 2.392 83 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 83 E C -0.848 175.768 176.600 0.027 0.000 0.924 83 E CA -0.920 55.500 56.400 0.033 0.000 0.784 83 E CB 1.987 31.701 29.700 0.024 0.000 1.292 83 E HN 0.587 nan 8.360 nan 0.000 0.447 84 K N 0.843 121.255 120.400 0.020 0.000 2.205 84 K HA 0.299 4.619 4.320 -0.000 0.000 0.279 84 K C -0.131 176.476 176.600 0.012 0.000 1.027 84 K CA -0.867 55.430 56.287 0.016 0.000 0.932 84 K CB 0.853 33.361 32.500 0.014 0.000 1.032 84 K HN 0.106 nan 8.250 nan 0.000 0.466 85 L N 5.019 126.249 121.223 0.011 0.000 2.433 85 L HA 0.045 4.385 4.340 -0.000 0.000 0.284 85 L C 0.040 176.913 176.870 0.006 0.000 1.120 85 L CA 0.170 55.015 54.840 0.008 0.000 0.879 85 L CB -0.001 42.063 42.059 0.008 0.000 1.232 85 L HN 0.447 nan 8.230 nan 0.000 0.454 86 V N 5.764 125.681 119.914 0.004 0.000 4.131 86 V HA 0.231 4.351 4.120 -0.000 0.000 0.262 86 V C 1.689 177.784 176.094 0.001 0.000 0.852 86 V CA -0.258 62.043 62.300 0.002 0.000 0.830 86 V CB -0.440 31.384 31.823 0.001 0.000 1.159 86 V HN 0.946 nan 8.190 nan 0.000 0.384 87 R N -0.364 120.136 120.500 -0.000 0.000 3.772 87 R HA -0.328 4.012 4.340 -0.000 0.000 0.480 87 R C 0.866 177.166 176.300 0.000 0.000 0.241 87 R CA 1.956 58.055 56.100 -0.001 0.000 1.508 87 R CB -1.571 28.728 30.300 -0.001 0.000 0.956 87 R HN 0.917 nan 8.270 nan 0.000 0.583 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 56.288 56.287 0.001 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