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 1taf_1_A DATA FIRST_RESID 19 DATA SEQUENCE PKDAQVIMSI LKELNVQEYE PRVVNQLLEF TFRYVTSILD DAKVYANHAR DATA SEQUENCE KKTIDLDDVR LATEVTLD 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.313 177.300 0.022 0.000 1.155 19 P CA 0.000 63.112 63.100 0.020 0.000 0.800 19 P CB 0.000 31.710 31.700 0.016 0.000 0.726 20 K N 0.645 121.058 120.400 0.022 0.000 2.026 20 K HA -0.157 4.164 4.320 0.000 0.000 0.208 20 K C 1.074 177.689 176.600 0.024 0.000 1.048 20 K CA 2.085 58.385 56.287 0.022 0.000 0.929 20 K CB -0.177 32.336 32.500 0.021 0.000 0.713 20 K HN 0.120 nan 8.250 nan 0.000 0.439 21 D N 0.269 120.686 120.400 0.029 0.000 2.183 21 D HA -0.067 4.573 4.640 0.000 0.000 0.203 21 D C 1.752 178.069 176.300 0.029 0.000 0.969 21 D CA 1.141 55.160 54.000 0.032 0.000 0.842 21 D CB -0.163 40.663 40.800 0.043 0.000 0.957 21 D HN 0.363 nan 8.370 nan 0.000 0.484 22 A N 0.736 123.573 122.820 0.028 0.000 1.902 22 A HA -0.245 4.075 4.320 0.000 0.000 0.217 22 A C 2.107 179.707 177.584 0.027 0.000 1.181 22 A CA 1.457 53.511 52.037 0.028 0.000 0.623 22 A CB -0.603 18.416 19.000 0.032 0.000 0.818 22 A HN 0.204 nan 8.150 nan 0.000 0.443 23 Q N -0.582 119.234 119.800 0.027 0.000 2.084 23 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 23 Q C 2.136 178.148 176.000 0.020 0.000 0.978 23 Q CA 1.646 57.466 55.803 0.028 0.000 0.844 23 Q CB -0.352 28.401 28.738 0.025 0.000 0.898 23 Q HN 0.492 nan 8.270 nan 0.000 0.426 24 V N 1.012 120.936 119.914 0.016 0.000 2.343 24 V HA -0.274 3.846 4.120 0.000 0.000 0.247 24 V C 2.109 178.202 176.094 -0.002 0.000 1.051 24 V CA 1.639 63.946 62.300 0.010 0.000 1.036 24 V CB -0.461 31.371 31.823 0.014 0.000 0.654 24 V HN 0.375 nan 8.190 nan 0.000 0.451 25 I N -0.795 119.772 120.570 -0.006 0.000 2.286 25 I HA -0.295 3.875 4.170 0.000 0.000 0.248 25 I C 2.478 178.551 176.117 -0.073 0.000 1.115 25 I CA 1.731 63.008 61.300 -0.037 0.000 1.392 25 I CB -0.265 37.716 38.000 -0.032 0.000 1.065 25 I HN 0.296 nan 8.210 nan 0.000 0.418 26 M N -0.307 119.274 119.600 -0.032 0.000 2.175 26 M HA -0.160 4.320 4.480 0.000 0.000 0.264 26 M C 2.428 178.735 176.300 0.012 0.000 1.063 26 M CA 1.499 56.798 55.300 -0.002 0.000 1.119 26 M CB -0.317 32.336 32.600 0.088 0.000 1.377 26 M HN 0.124 nan 8.290 nan 0.000 0.415 27 S N 0.749 116.454 115.700 0.009 0.000 2.383 27 S HA -0.012 4.458 4.470 0.000 0.000 0.227 27 S C 1.808 176.405 174.600 -0.005 0.000 1.026 27 S CA 0.952 59.159 58.200 0.012 0.000 0.981 27 S CB -0.285 62.922 63.200 0.011 0.000 0.818 27 S HN 0.387 nan 8.310 nan 0.000 0.472 28 I N 1.337 121.891 120.570 -0.026 0.000 2.226 28 I HA -0.179 3.991 4.170 0.000 0.000 0.245 28 I C 2.054 178.139 176.117 -0.054 0.000 1.100 28 I CA 1.059 62.336 61.300 -0.039 0.000 1.374 28 I CB -0.382 37.589 38.000 -0.049 0.000 1.057 28 I HN 0.236 nan 8.210 nan 0.000 0.413 29 L N 0.629 121.796 121.223 -0.093 0.000 2.042 29 L HA -0.264 4.076 4.340 0.000 0.000 0.210 29 L C 2.649 179.515 176.870 -0.007 0.000 1.076 29 L CA 1.609 56.379 54.840 -0.116 0.000 0.749 29 L CB -0.531 41.327 42.059 -0.335 0.000 0.893 29 L HN 0.215 nan 8.230 nan 0.000 0.432 30 K N 0.291 120.710 120.400 0.033 0.000 2.057 30 K HA -0.190 4.130 4.320 0.000 0.000 0.206 30 K C 1.946 178.561 176.600 0.026 0.000 1.050 30 K CA 1.416 57.737 56.287 0.056 0.000 0.935 30 K CB 0.050 32.588 32.500 0.064 0.000 0.715 30 K HN 0.280 nan 8.250 nan 0.000 0.439 31 E N 0.380 120.586 120.200 0.010 0.000 2.153 31 E HA -0.136 4.214 4.350 0.000 0.000 0.194 31 E C 1.233 177.832 176.600 -0.002 0.000 0.988 31 E CA 0.876 57.278 56.400 0.003 0.000 0.811 31 E CB 0.077 29.775 29.700 -0.003 0.000 0.746 31 E HN 0.314 nan 8.360 nan 0.000 0.466 32 L N 0.915 122.133 121.223 -0.008 0.000 2.653 32 L HA 0.125 4.465 4.340 0.000 0.000 0.232 32 L C -0.002 176.867 176.870 -0.002 0.000 1.169 32 L CA -0.241 54.591 54.840 -0.012 0.000 0.951 32 L CB -0.246 41.796 42.059 -0.028 0.000 1.181 32 L HN 0.140 nan 8.230 nan 0.000 0.460 33 N N -0.047 118.659 118.700 0.011 0.000 2.747 33 N HA -0.142 4.598 4.740 0.000 0.000 0.249 33 N C -0.300 175.230 175.510 0.034 0.000 1.107 33 N CA 0.453 53.515 53.050 0.020 0.000 0.707 33 N CB -1.241 37.254 38.487 0.012 0.000 1.054 33 N HN 0.075 nan 8.380 nan 0.000 0.555 34 V N 1.579 121.522 119.914 0.050 0.000 2.247 34 V HA 0.092 4.212 4.120 0.000 0.000 0.262 34 V C 1.512 177.704 176.094 0.163 0.000 1.096 34 V CA -0.150 62.203 62.300 0.090 0.000 0.895 34 V CB 1.227 33.090 31.823 0.067 0.000 1.141 34 V HN 0.199 nan 8.190 nan 0.000 0.478 35 Q N 2.212 122.076 119.800 0.106 0.000 2.230 35 Q HA 0.033 4.374 4.340 0.000 0.000 0.202 35 Q C 0.172 176.194 176.000 0.036 0.000 0.963 35 Q CA 0.990 56.839 55.803 0.077 0.000 0.866 35 Q CB 0.449 29.206 28.738 0.032 0.000 0.931 35 Q HN 0.746 nan 8.270 nan 0.000 0.452 36 E N -0.468 119.760 120.200 0.047 0.000 2.292 36 E HA 0.430 4.780 4.350 0.000 0.000 0.272 36 E C -1.584 175.040 176.600 0.040 0.000 0.881 36 E CA -0.730 55.621 56.400 -0.081 0.000 0.754 36 E CB 1.873 31.535 29.700 -0.063 0.000 1.201 36 E HN 0.028 nan 8.360 nan 0.000 0.425 37 Y N -1.574 118.724 120.300 -0.003 0.000 2.592 37 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 37 Y C -0.661 175.237 175.900 -0.002 0.000 1.136 37 Y CA -1.387 56.711 58.100 -0.004 0.000 1.042 37 Y CB 0.578 39.036 38.460 -0.004 0.000 1.325 37 Y HN 0.264 nan 8.280 nan 0.000 0.457 38 E N 3.342 123.645 120.200 0.173 0.000 2.384 38 E HA 0.095 4.445 4.350 0.000 0.000 0.266 38 E C -1.893 174.823 176.600 0.192 0.000 1.012 38 E CA -1.439 55.023 56.400 0.103 0.000 0.901 38 E CB 0.731 30.479 29.700 0.079 0.000 0.967 38 E HN 0.495 nan 8.360 nan 0.000 0.435 39 P HA -0.192 nan 4.420 nan 0.000 0.216 39 P C 0.774 178.158 177.300 0.139 0.000 1.150 39 P CA 1.288 64.473 63.100 0.141 0.000 0.843 39 P CB 0.195 31.930 31.700 0.059 0.000 0.787 40 R N -0.799 119.757 120.500 0.093 0.000 2.285 40 R HA -0.024 4.316 4.340 0.000 0.000 0.213 40 R C 1.876 178.213 176.300 0.061 0.000 1.068 40 R CA 0.474 56.613 56.100 0.066 0.000 1.004 40 R CB -0.784 29.543 30.300 0.045 0.000 0.873 40 R HN 0.159 nan 8.270 nan 0.000 0.467 41 V N 0.330 120.292 119.914 0.080 0.000 2.407 41 V HA -0.224 3.896 4.120 0.000 0.000 0.248 41 V C 2.275 178.359 176.094 -0.016 0.000 1.055 41 V CA 1.560 63.874 62.300 0.024 0.000 1.049 41 V CB -0.206 31.622 31.823 0.008 0.000 0.662 41 V HN 0.116 nan 8.190 nan 0.000 0.455 42 V N 0.683 120.595 119.914 -0.002 0.000 2.343 42 V HA -0.267 3.853 4.120 0.000 0.000 0.247 42 V C 2.244 178.350 176.094 0.020 0.000 1.051 42 V CA 2.218 64.510 62.300 -0.014 0.000 1.036 42 V CB -0.895 30.947 31.823 0.033 0.000 0.654 42 V HN 0.628 nan 8.190 nan 0.000 0.451 43 N N -0.104 118.617 118.700 0.034 0.000 2.084 43 N HA -0.243 4.498 4.740 0.000 0.000 0.190 43 N C 1.988 177.524 175.510 0.044 0.000 1.030 43 N CA 1.620 54.690 53.050 0.034 0.000 0.849 43 N CB -0.213 38.292 38.487 0.030 0.000 1.012 43 N HN 0.576 nan 8.380 nan 0.000 0.423 44 Q N 0.738 120.564 119.800 0.044 0.000 2.096 44 Q HA -0.064 4.277 4.340 0.000 0.000 0.204 44 Q C 2.256 178.317 176.000 0.101 0.000 0.982 44 Q CA 1.054 56.894 55.803 0.062 0.000 0.850 44 Q CB -0.046 28.716 28.738 0.040 0.000 0.901 44 Q HN 0.371 nan 8.270 nan 0.000 0.422 45 L N -0.033 121.234 121.223 0.073 0.000 2.156 45 L HA -0.160 4.180 4.340 0.000 0.000 0.208 45 L C 2.147 179.118 176.870 0.170 0.000 1.095 45 L CA 0.555 55.464 54.840 0.115 0.000 0.770 45 L CB -0.206 41.867 42.059 0.023 0.000 0.914 45 L HN 0.256 nan 8.230 nan 0.000 0.439 46 L N -0.585 120.704 121.223 0.110 0.000 2.109 46 L HA -0.160 4.180 4.340 0.000 0.000 0.207 46 L C 2.424 179.374 176.870 0.133 0.000 1.086 46 L CA 1.122 56.025 54.840 0.105 0.000 0.760 46 L CB -0.311 41.784 42.059 0.060 0.000 0.910 46 L HN 0.261 nan 8.230 nan 0.000 0.437 47 E N -0.394 119.881 120.200 0.125 0.000 2.106 47 E HA -0.237 4.113 4.350 0.000 0.000 0.192 47 E C 1.941 178.650 176.600 0.183 0.000 0.984 47 E CA 1.200 57.678 56.400 0.131 0.000 0.806 47 E CB -0.117 29.638 29.700 0.092 0.000 0.750 47 E HN 0.375 nan 8.360 nan 0.000 0.458 48 F N 1.755 121.764 119.950 0.098 0.000 2.102 48 F HA -0.194 4.333 4.527 0.000 0.000 0.298 48 F C 2.207 178.091 175.800 0.140 0.000 1.105 48 F CA 1.654 59.715 58.000 0.101 0.000 1.239 48 F CB -0.618 38.413 39.000 0.051 0.000 0.991 48 F HN -0.141 nan 8.300 nan 0.000 0.474 49 T N 0.961 115.498 114.554 -0.028 0.000 2.665 49 T HA -0.283 4.068 4.350 0.000 0.000 0.268 49 T C 1.715 176.371 174.700 -0.074 0.000 1.035 49 T CA 2.011 64.066 62.100 -0.075 0.000 1.151 49 T CB -0.927 68.000 68.868 0.097 0.000 0.862 49 T HN 0.405 nan 8.240 nan 0.000 0.438 50 F N 1.659 121.548 119.950 -0.101 0.000 2.102 50 F HA -0.025 4.502 4.527 0.000 0.000 0.298 50 F C 2.629 178.356 175.800 -0.122 0.000 1.105 50 F CA 1.316 59.267 58.000 -0.081 0.000 1.239 50 F CB -0.170 38.804 39.000 -0.043 0.000 0.991 50 F HN -0.101 nan 8.300 nan 0.000 0.474 51 R N -1.253 119.240 120.500 -0.011 0.000 2.081 51 R HA -0.242 4.098 4.340 0.000 0.000 0.235 51 R C 2.331 178.476 176.300 -0.259 0.000 1.131 51 R CA 1.958 57.997 56.100 -0.102 0.000 0.960 51 R CB -0.832 29.457 30.300 -0.018 0.000 0.856 51 R HN 0.487 nan 8.270 nan 0.000 0.436 52 Y N 0.420 120.405 120.300 -0.524 0.000 2.133 52 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 52 Y C 1.989 177.701 175.900 -0.314 0.000 1.134 52 Y CA 1.651 59.463 58.100 -0.480 0.000 1.133 52 Y CB -0.322 37.674 38.460 -0.773 0.000 0.987 52 Y HN -0.176 nan 8.280 nan 0.000 0.502 53 V N 0.333 120.086 119.914 -0.269 0.000 2.343 53 V HA -0.340 3.781 4.120 0.000 0.000 0.247 53 V C 2.554 178.421 176.094 -0.377 0.000 1.051 53 V CA 2.558 64.691 62.300 -0.278 0.000 1.036 53 V CB -1.443 30.280 31.823 -0.167 0.000 0.654 53 V HN 0.719 nan 8.190 nan 0.000 0.451 54 T N -2.609 111.661 114.554 -0.473 0.000 2.788 54 T HA -0.225 4.125 4.350 0.000 0.000 0.268 54 T C 2.057 176.561 174.700 -0.326 0.000 1.044 54 T CA 1.775 63.607 62.100 -0.448 0.000 1.139 54 T CB -0.525 67.987 68.868 -0.593 0.000 0.867 54 T HN 0.403 nan 8.240 nan 0.000 0.454 55 S N 0.828 116.330 115.700 -0.331 0.000 2.356 55 S HA -0.059 4.411 4.470 0.000 0.000 0.223 55 S C 2.045 176.469 174.600 -0.294 0.000 1.032 55 S CA 0.993 59.026 58.200 -0.277 0.000 1.005 55 S CB -0.539 62.503 63.200 -0.264 0.000 0.867 55 S HN 0.437 nan 8.310 nan 0.000 0.449 56 I N 1.698 122.030 120.570 -0.396 0.000 2.226 56 I HA -0.107 4.063 4.170 0.000 0.000 0.245 56 I C 2.317 178.300 176.117 -0.223 0.000 1.100 56 I CA 1.179 62.285 61.300 -0.324 0.000 1.374 56 I CB -1.452 36.301 38.000 -0.411 0.000 1.057 56 I HN 0.360 nan 8.210 nan 0.000 0.413 57 L N 0.132 121.220 121.223 -0.226 0.000 2.141 57 L HA -0.222 4.118 4.340 0.000 0.000 0.209 57 L C 2.156 178.919 176.870 -0.179 0.000 1.094 57 L CA 1.284 56.019 54.840 -0.175 0.000 0.763 57 L CB -0.564 41.392 42.059 -0.172 0.000 0.908 57 L HN 0.201 nan 8.230 nan 0.000 0.437 58 D N -0.082 120.199 120.400 -0.198 0.000 2.144 58 D HA -0.193 4.447 4.640 0.000 0.000 0.199 58 D C 1.729 177.887 176.300 -0.236 0.000 0.984 58 D CA 1.142 55.029 54.000 -0.188 0.000 0.834 58 D CB 0.175 40.872 40.800 -0.172 0.000 0.955 58 D HN 0.220 nan 8.370 nan 0.000 0.465 59 D N -0.553 119.683 120.400 -0.272 0.000 2.137 59 D HA -0.003 4.637 4.640 0.000 0.000 0.202 59 D C 1.985 177.909 176.300 -0.627 0.000 0.970 59 D CA 1.052 54.794 54.000 -0.430 0.000 0.837 59 D CB -0.460 40.155 40.800 -0.308 0.000 0.981 59 D HN 0.209 nan 8.370 nan 0.000 0.475 60 A N 1.044 123.683 122.820 -0.300 0.000 1.940 60 A HA -0.230 4.091 4.320 0.000 0.000 0.219 60 A C 2.071 179.562 177.584 -0.154 0.000 1.176 60 A CA 1.869 53.837 52.037 -0.115 0.000 0.631 60 A CB -0.389 18.597 19.000 -0.024 0.000 0.814 60 A HN 0.065 nan 8.150 nan 0.000 0.446 61 K N -0.065 120.222 120.400 -0.189 0.000 2.097 61 K HA -0.060 4.260 4.320 0.000 0.000 0.206 61 K C 1.645 178.147 176.600 -0.164 0.000 1.049 61 K CA 1.751 57.956 56.287 -0.136 0.000 0.933 61 K CB -0.676 31.751 32.500 -0.122 0.000 0.717 61 K HN 0.220 nan 8.250 nan 0.000 0.442 62 V N 0.434 120.156 119.914 -0.320 0.000 2.343 62 V HA -0.244 3.876 4.120 0.000 0.000 0.247 62 V C 1.946 177.843 176.094 -0.328 0.000 1.051 62 V CA 1.746 63.822 62.300 -0.374 0.000 1.036 62 V CB -0.719 30.773 31.823 -0.553 0.000 0.654 62 V HN 0.210 nan 8.190 nan 0.000 0.451 63 Y N 0.904 121.096 120.300 -0.180 0.000 2.181 63 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 63 Y C 2.584 178.466 175.900 -0.031 0.000 1.146 63 Y CA 0.802 58.829 58.100 -0.122 0.000 1.164 63 Y CB -1.507 36.901 38.460 -0.087 0.000 0.982 63 Y HN 0.195 nan 8.280 nan 0.000 0.515 64 A N 0.482 123.368 122.820 0.110 0.000 1.902 64 A HA -0.210 4.110 4.320 0.000 0.000 0.217 64 A C 2.145 179.778 177.584 0.082 0.000 1.181 64 A CA 1.866 53.949 52.037 0.076 0.000 0.623 64 A CB -0.715 18.305 19.000 0.034 0.000 0.818 64 A HN 0.426 nan 8.150 nan 0.000 0.443 65 N N -0.162 118.587 118.700 0.082 0.000 2.058 65 N HA -0.142 4.598 4.740 0.000 0.000 0.191 65 N C 1.487 177.120 175.510 0.205 0.000 1.037 65 N CA 1.643 54.768 53.050 0.125 0.000 0.848 65 N CB -0.788 37.783 38.487 0.141 0.000 1.021 65 N HN 0.732 nan 8.380 nan 0.000 0.422 66 H N -0.435 118.657 119.070 0.037 0.000 2.521 66 H HA 0.102 4.659 4.556 0.000 0.000 0.286 66 H C 1.057 176.408 175.328 0.038 0.000 1.034 66 H CA 0.653 56.728 56.048 0.044 0.000 1.278 66 H CB 0.296 30.102 29.762 0.073 0.000 1.386 66 H HN 0.237 nan 8.280 nan 0.000 0.567 67 A N 0.636 123.552 122.820 0.160 0.000 2.267 67 A HA 0.112 4.432 4.320 0.000 0.000 0.213 67 A C 0.856 178.474 177.584 0.057 0.000 1.192 67 A CA -0.251 51.840 52.037 0.090 0.000 0.851 67 A CB 0.158 19.205 19.000 0.078 0.000 0.881 67 A HN 0.341 nan 8.150 nan 0.000 0.494 68 R N -0.736 119.799 120.500 0.059 0.000 3.261 68 R HA -0.104 4.236 4.340 0.000 0.000 0.257 68 R C -0.889 175.429 176.300 0.029 0.000 1.014 68 R CA 0.841 56.962 56.100 0.035 0.000 0.681 68 R CB -1.679 28.633 30.300 0.019 0.000 1.155 68 R HN 0.288 nan 8.270 nan 0.000 0.424 69 K N 0.240 120.661 120.400 0.035 0.000 2.267 69 K HA 0.346 4.666 4.320 0.000 0.000 0.246 69 K C 0.657 177.268 176.600 0.020 0.000 0.954 69 K CA -0.941 55.361 56.287 0.026 0.000 0.824 69 K CB 1.614 34.131 32.500 0.029 0.000 1.167 69 K HN -0.184 nan 8.250 nan 0.000 0.431 70 K N 0.065 120.472 120.400 0.013 0.000 2.334 70 K HA 0.139 4.459 4.320 0.000 0.000 0.195 70 K C -0.031 176.572 176.600 0.005 0.000 1.045 70 K CA 0.752 57.044 56.287 0.008 0.000 1.004 70 K CB 0.591 33.094 32.500 0.005 0.000 0.837 70 K HN 0.492 nan 8.250 nan 0.000 0.510 71 T N 0.777 115.335 114.554 0.006 0.000 2.792 71 T HA 0.439 4.790 4.350 0.000 0.000 0.280 71 T C 0.029 174.733 174.700 0.006 0.000 0.990 71 T CA -0.645 61.457 62.100 0.004 0.000 0.960 71 T CB 1.396 70.266 68.868 0.004 0.000 0.939 71 T HN -0.070 nan 8.240 nan 0.000 0.439 72 I N 3.412 123.983 120.570 0.001 0.000 2.618 72 I HA 0.100 4.271 4.170 0.000 0.000 0.284 72 I C 0.571 176.692 176.117 0.008 0.000 1.146 72 I CA 0.280 61.582 61.300 0.004 0.000 1.425 72 I CB 0.395 38.389 38.000 -0.011 0.000 1.383 72 I HN 0.550 nan 8.210 nan 0.000 0.562 73 D N 4.095 124.505 120.400 0.017 0.000 2.467 73 D HA 0.259 4.899 4.640 0.000 0.000 0.245 73 D C 0.843 177.152 176.300 0.015 0.000 1.038 73 D CA -0.600 53.408 54.000 0.014 0.000 1.038 73 D CB 1.789 42.597 40.800 0.014 0.000 1.278 73 D HN 0.344 nan 8.370 nan 0.000 0.564 74 L N 0.817 122.046 121.223 0.010 0.000 2.013 74 L HA -0.239 4.101 4.340 0.000 0.000 0.212 74 L C 1.644 178.519 176.870 0.007 0.000 1.073 74 L CA 2.072 56.917 54.840 0.009 0.000 0.753 74 L CB -0.289 41.773 42.059 0.006 0.000 0.890 74 L HN 0.570 nan 8.230 nan 0.000 0.432 75 D N -1.055 119.346 120.400 0.002 0.000 2.178 75 D HA -0.243 4.397 4.640 0.000 0.000 0.201 75 D C 1.514 177.807 176.300 -0.013 0.000 0.980 75 D CA 1.425 55.417 54.000 -0.014 0.000 0.842 75 D CB -0.575 40.212 40.800 -0.022 0.000 0.948 75 D HN 0.363 nan 8.370 nan 0.000 0.472 76 D N 0.523 120.941 120.400 0.030 0.000 2.097 76 D HA -0.083 4.557 4.640 0.000 0.000 0.197 76 D C 2.375 178.749 176.300 0.124 0.000 0.984 76 D CA 0.698 54.765 54.000 0.111 0.000 0.826 76 D CB -0.159 40.713 40.800 0.120 0.000 0.973 76 D HN 0.175 nan 8.370 nan 0.000 0.460 77 V N 1.334 121.283 119.914 0.057 0.000 2.427 77 V HA -0.203 3.917 4.120 0.000 0.000 0.248 77 V C 2.511 178.625 176.094 0.034 0.000 1.051 77 V CA 1.429 63.751 62.300 0.036 0.000 1.048 77 V CB -0.348 31.485 31.823 0.016 0.000 0.666 77 V HN 0.119 nan 8.190 nan 0.000 0.456 78 R N -0.675 119.836 120.500 0.018 0.000 2.081 78 R HA -0.143 4.198 4.340 0.000 0.000 0.235 78 R C 2.221 178.514 176.300 -0.012 0.000 1.131 78 R CA 1.467 57.570 56.100 0.005 0.000 0.960 78 R CB -0.479 29.816 30.300 -0.008 0.000 0.856 78 R HN 0.365 nan 8.270 nan 0.000 0.436 79 L N 0.649 121.841 121.223 -0.051 0.000 2.072 79 L HA -0.008 4.332 4.340 0.000 0.000 0.205 79 L C 2.247 179.121 176.870 0.007 0.000 1.079 79 L CA 1.788 56.546 54.840 -0.138 0.000 0.752 79 L CB -0.668 41.126 42.059 -0.442 0.000 0.906 79 L HN 0.100 nan 8.230 nan 0.000 0.436 80 A N -1.415 121.522 122.820 0.196 0.000 1.908 80 A HA -0.231 4.089 4.320 0.000 0.000 0.218 80 A C 2.263 179.891 177.584 0.073 0.000 1.181 80 A CA 2.457 54.643 52.037 0.247 0.000 0.627 80 A CB -1.263 17.822 19.000 0.141 0.000 0.818 80 A HN 0.511 nan 8.150 nan 0.000 0.445 81 T N -0.695 113.883 114.554 0.039 0.000 2.746 81 T HA -0.139 4.211 4.350 0.000 0.000 0.267 81 T C 1.866 176.592 174.700 0.043 0.000 1.039 81 T CA 1.507 63.628 62.100 0.035 0.000 1.142 81 T CB -0.206 68.697 68.868 0.059 0.000 0.866 81 T HN 0.722 nan 8.240 nan 0.000 0.444 82 E N 0.425 120.642 120.200 0.028 0.000 2.072 82 E HA -0.103 4.247 4.350 0.000 0.000 0.191 82 E C 2.030 178.642 176.600 0.019 0.000 0.985 82 E CA 0.858 57.268 56.400 0.016 0.000 0.801 82 E CB 0.012 29.706 29.700 -0.010 0.000 0.750 82 E HN 0.256 nan 8.360 nan 0.000 0.452 83 V N 0.782 120.712 119.914 0.026 0.000 2.871 83 V HA -0.106 4.014 4.120 0.000 0.000 0.256 83 V C 1.913 178.029 176.094 0.037 0.000 1.082 83 V CA 1.773 64.095 62.300 0.036 0.000 1.105 83 V CB 0.020 31.883 31.823 0.067 0.000 0.713 83 V HN 0.446 nan 8.190 nan 0.000 0.473 84 T N -2.420 112.155 114.554 0.034 0.000 3.284 84 T HA 0.488 4.838 4.350 0.000 0.000 0.249 84 T C 0.390 175.115 174.700 0.042 0.000 0.944 84 T CA 0.396 62.510 62.100 0.024 0.000 0.919 84 T CB 0.739 69.604 68.868 -0.006 0.000 1.089 84 T HN 0.212 nan 8.240 nan 0.000 0.576 85 L N -0.407 120.841 121.223 0.042 0.000 6.134 85 L HA 0.043 4.383 4.340 0.000 0.000 0.053 85 L C -1.458 175.440 176.870 0.047 0.000 3.217 85 L CA 2.358 57.226 54.840 0.047 0.000 1.080 85 L CB -1.171 40.924 42.059 0.061 0.000 3.241 85 L HN 0.820 nan 8.230 nan 0.000 1.187 86 D N 0.000 120.439 120.400 0.065 0.000 0.000 86 D HA 0.000 4.640 4.640 0.000 0.000 0.000 86 D CA 0.000 54.036 54.000 0.060 0.000 0.000 86 D CB 0.000 40.823 40.800 0.038 0.000 0.000 86 D HN 0.000 nan 8.370 nan 0.000 0.000