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 1fse_1_D DATA FIRST_RESID 9 DATA SEQUENCE KPLLTKRERE VFELLVQDKT TKEIASELFI SEKTVRNHIS NAMQKLGVKG DATA SEQUENCE RSQAVVELLR MGELEL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.590 176.600 -0.016 0.000 0.988 9 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 9 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 10 P HA 0.122 nan 4.420 nan 0.000 0.267 10 P C 0.592 177.878 177.300 -0.023 0.000 1.205 10 P CA 0.049 63.136 63.100 -0.022 0.000 0.765 10 P CB 0.478 32.168 31.700 -0.018 0.000 0.828 11 L N 2.467 123.670 121.223 -0.033 0.000 2.162 11 L HA 0.085 4.425 4.340 0.001 0.000 0.205 11 L C 0.999 177.853 176.870 -0.026 0.000 1.086 11 L CA 0.954 55.776 54.840 -0.030 0.000 0.778 11 L CB -0.866 41.167 42.059 -0.044 0.000 0.928 11 L HN 0.371 nan 8.230 nan 0.000 0.446 12 L N -0.175 121.025 121.223 -0.039 0.000 2.417 12 L HA 0.174 4.514 4.340 0.001 0.000 0.268 12 L C 1.005 177.870 176.870 -0.008 0.000 1.158 12 L CA -0.348 54.476 54.840 -0.026 0.000 0.819 12 L CB 0.509 42.541 42.059 -0.044 0.000 1.112 12 L HN 0.228 nan 8.230 nan 0.000 0.458 13 T N -1.427 113.131 114.554 0.006 0.000 2.754 13 T HA 0.088 4.439 4.350 0.001 0.000 0.286 13 T C 0.998 175.686 174.700 -0.019 0.000 0.997 13 T CA -0.530 61.571 62.100 0.001 0.000 0.982 13 T CB 1.119 69.997 68.868 0.017 0.000 1.027 13 T HN 0.683 nan 8.240 nan 0.000 0.529 14 K N -0.100 120.287 120.400 -0.021 0.000 2.032 14 K HA -0.169 4.152 4.320 0.001 0.000 0.209 14 K C 2.496 179.058 176.600 -0.064 0.000 1.048 14 K CA 1.148 57.419 56.287 -0.027 0.000 0.927 14 K CB -0.136 32.356 32.500 -0.013 0.000 0.712 14 K HN 0.388 nan 8.250 nan 0.000 0.441 15 R N 1.229 121.651 120.500 -0.130 0.000 2.075 15 R HA -0.060 4.281 4.340 0.001 0.000 0.232 15 R C 1.911 178.017 176.300 -0.323 0.000 1.126 15 R CA 1.761 57.695 56.100 -0.276 0.000 0.963 15 R CB -0.343 29.671 30.300 -0.477 0.000 0.858 15 R HN 0.381 nan 8.270 nan 0.000 0.435 16 E N -0.463 119.575 120.200 -0.269 0.000 2.058 16 E HA -0.242 4.108 4.350 0.001 0.000 0.194 16 E C 2.055 178.737 176.600 0.136 0.000 0.997 16 E CA 1.351 57.743 56.400 -0.013 0.000 0.801 16 E CB -0.172 29.575 29.700 0.079 0.000 0.746 16 E HN 0.214 nan 8.360 nan 0.000 0.450 17 R N 1.120 121.651 120.500 0.053 0.000 2.083 17 R HA -0.211 4.130 4.340 0.001 0.000 0.237 17 R C 2.014 178.361 176.300 0.078 0.000 1.137 17 R CA 1.778 57.919 56.100 0.069 0.000 0.951 17 R CB -0.051 30.258 30.300 0.015 0.000 0.851 17 R HN 0.182 nan 8.270 nan 0.000 0.434 18 E N -0.384 119.827 120.200 0.018 0.000 2.038 18 E HA -0.198 4.153 4.350 0.001 0.000 0.195 18 E C 2.009 178.608 176.600 -0.001 0.000 1.000 18 E CA 1.809 58.210 56.400 0.001 0.000 0.803 18 E CB -0.030 29.654 29.700 -0.027 0.000 0.750 18 E HN 0.156 nan 8.360 nan 0.000 0.448 19 V N 0.455 120.355 119.914 -0.024 0.000 2.287 19 V HA -0.261 3.860 4.120 0.001 0.000 0.248 19 V C 1.954 177.987 176.094 -0.102 0.000 1.053 19 V CA 1.804 64.058 62.300 -0.076 0.000 1.027 19 V CB -0.499 31.261 31.823 -0.106 0.000 0.646 19 V HN 0.232 nan 8.190 nan 0.000 0.447 20 F N 0.215 120.149 119.950 -0.027 0.000 2.234 20 F HA -0.094 4.435 4.527 0.003 0.000 0.299 20 F C 2.419 178.210 175.800 -0.016 0.000 1.087 20 F CA 1.483 59.473 58.000 -0.016 0.000 1.340 20 F CB -0.265 38.727 39.000 -0.013 0.000 1.031 20 F HN 0.187 nan 8.300 nan 0.000 0.500 21 E N 0.117 120.400 120.200 0.137 0.000 2.153 21 E HA -0.182 4.168 4.350 0.001 0.000 0.194 21 E C 2.170 178.787 176.600 0.029 0.000 0.988 21 E CA 0.952 57.396 56.400 0.072 0.000 0.811 21 E CB -0.173 29.554 29.700 0.045 0.000 0.746 21 E HN 0.425 nan 8.360 nan 0.000 0.466 22 L N 0.097 121.319 121.223 -0.002 0.000 2.131 22 L HA -0.110 4.231 4.340 0.001 0.000 0.206 22 L C 2.330 179.175 176.870 -0.042 0.000 1.087 22 L CA 0.089 54.911 54.840 -0.029 0.000 0.767 22 L CB -0.191 41.839 42.059 -0.050 0.000 0.917 22 L HN 0.169 nan 8.230 nan 0.000 0.441 23 L N 0.391 121.570 121.223 -0.072 0.000 2.042 23 L HA -0.177 4.163 4.340 0.001 0.000 0.210 23 L C 2.467 179.320 176.870 -0.028 0.000 1.076 23 L CA 1.964 56.746 54.840 -0.097 0.000 0.749 23 L CB -0.436 41.487 42.059 -0.227 0.000 0.893 23 L HN 0.225 nan 8.230 nan 0.000 0.432 24 V N -3.110 116.814 119.914 0.017 0.000 3.305 24 V HA -0.124 3.997 4.120 0.001 0.000 0.269 24 V C 1.433 177.534 176.094 0.012 0.000 1.157 24 V CA 0.986 63.305 62.300 0.031 0.000 1.157 24 V CB -1.037 30.821 31.823 0.059 0.000 0.772 24 V HN 0.610 nan 8.190 nan 0.000 0.498 25 Q N 0.358 120.158 119.800 -0.000 0.000 2.217 25 Q HA 0.203 4.544 4.340 0.001 0.000 0.226 25 Q C 0.373 176.366 176.000 -0.013 0.000 0.875 25 Q CA 0.345 56.145 55.803 -0.005 0.000 0.974 25 Q CB 0.020 28.754 28.738 -0.008 0.000 1.079 25 Q HN 0.669 nan 8.270 nan 0.000 0.463 26 D N 0.610 121.001 120.400 -0.015 0.000 2.945 26 D HA -0.142 4.499 4.640 0.001 0.000 0.225 26 D C -0.811 175.472 176.300 -0.028 0.000 1.158 26 D CA 0.770 54.759 54.000 -0.019 0.000 0.805 26 D CB -0.129 40.663 40.800 -0.014 0.000 1.098 26 D HN 0.069 nan 8.370 nan 0.000 0.426 27 K N 0.401 120.779 120.400 -0.037 0.000 2.174 27 K HA 0.375 4.696 4.320 0.001 0.000 0.275 27 K C 0.806 177.375 176.600 -0.052 0.000 1.015 27 K CA -0.287 55.973 56.287 -0.045 0.000 0.933 27 K CB 1.025 33.494 32.500 -0.051 0.000 1.025 27 K HN 0.332 nan 8.250 nan 0.000 0.463 28 T N -1.684 112.841 114.554 -0.048 0.000 2.860 28 T HA 0.008 4.359 4.350 0.001 0.000 0.299 28 T C 1.619 176.283 174.700 -0.059 0.000 1.045 28 T CA -0.132 61.938 62.100 -0.049 0.000 1.071 28 T CB 0.563 69.407 68.868 -0.040 0.000 0.985 28 T HN 0.647 nan 8.240 nan 0.000 0.537 29 T N -0.698 113.820 114.554 -0.059 0.000 2.778 29 T HA -0.192 4.158 4.350 0.001 0.000 0.269 29 T C 1.711 176.380 174.700 -0.051 0.000 1.050 29 T CA 1.438 63.502 62.100 -0.060 0.000 1.137 29 T CB -0.404 68.430 68.868 -0.056 0.000 0.860 29 T HN 0.776 nan 8.240 nan 0.000 0.468 30 K N 1.207 121.580 120.400 -0.045 0.000 2.062 30 K HA -0.101 4.220 4.320 0.001 0.000 0.205 30 K C 2.345 178.911 176.600 -0.057 0.000 1.051 30 K CA 1.402 57.662 56.287 -0.044 0.000 0.941 30 K CB -0.133 32.346 32.500 -0.035 0.000 0.719 30 K HN 0.446 nan 8.250 nan 0.000 0.440 31 E N 0.591 120.756 120.200 -0.059 0.000 2.153 31 E HA -0.142 4.209 4.350 0.001 0.000 0.194 31 E C 1.956 178.502 176.600 -0.090 0.000 0.988 31 E CA 1.245 57.602 56.400 -0.071 0.000 0.811 31 E CB -0.009 29.654 29.700 -0.060 0.000 0.746 31 E HN 0.353 nan 8.360 nan 0.000 0.466 32 I N 0.699 121.220 120.570 -0.081 0.000 2.202 32 I HA -0.261 3.910 4.170 0.001 0.000 0.242 32 I C 2.499 178.559 176.117 -0.095 0.000 1.091 32 I CA 0.883 62.131 61.300 -0.087 0.000 1.368 32 I CB -0.346 37.607 38.000 -0.079 0.000 1.058 32 I HN 0.111 nan 8.210 nan 0.000 0.410 33 A N 0.285 123.060 122.820 -0.075 0.000 1.908 33 A HA -0.282 4.038 4.320 0.001 0.000 0.218 33 A C 2.517 180.026 177.584 -0.126 0.000 1.181 33 A CA 2.465 54.463 52.037 -0.064 0.000 0.627 33 A CB -0.891 18.086 19.000 -0.039 0.000 0.818 33 A HN 0.473 nan 8.150 nan 0.000 0.445 34 S N -0.719 114.893 115.700 -0.146 0.000 2.368 34 S HA -0.208 4.262 4.470 0.001 0.000 0.224 34 S C 1.971 176.312 174.600 -0.431 0.000 1.029 34 S CA 1.618 59.688 58.200 -0.216 0.000 0.988 34 S CB -0.367 62.750 63.200 -0.138 0.000 0.838 34 S HN 0.651 nan 8.310 nan 0.000 0.462 35 E N 0.197 120.190 120.200 -0.345 0.000 2.110 35 E HA -0.040 4.311 4.350 0.001 0.000 0.193 35 E C 1.707 177.981 176.600 -0.543 0.000 0.988 35 E CA 1.217 57.370 56.400 -0.411 0.000 0.804 35 E CB -0.126 29.451 29.700 -0.205 0.000 0.745 35 E HN 0.589 nan 8.360 nan 0.000 0.458 36 L N -0.296 120.729 121.223 -0.330 0.000 2.592 36 L HA 0.118 4.459 4.340 0.001 0.000 0.227 36 L C -0.191 176.695 176.870 0.027 0.000 1.127 36 L CA -0.219 54.551 54.840 -0.117 0.000 0.884 36 L CB 0.134 42.180 42.059 -0.022 0.000 1.065 36 L HN 0.166 nan 8.230 nan 0.000 0.457 37 F N 0.064 120.021 119.950 0.012 0.000 3.071 37 F HA -0.236 4.290 4.527 -0.002 0.000 0.295 37 F C 0.347 176.159 175.800 0.019 0.000 0.919 37 F CA 0.445 58.453 58.000 0.013 0.000 1.050 37 F CB -2.172 36.835 39.000 0.011 0.000 1.040 37 F HN 0.101 nan 8.300 nan 0.000 0.692 38 I N -3.448 117.187 120.570 0.108 0.000 3.264 38 I HA 0.771 4.941 4.170 0.001 0.000 0.315 38 I C 0.397 176.542 176.117 0.048 0.000 1.154 38 I CA -0.990 60.365 61.300 0.092 0.000 0.962 38 I CB 1.929 39.992 38.000 0.105 0.000 1.265 38 I HN -0.049 nan 8.210 nan 0.000 0.463 39 S N 0.168 115.889 115.700 0.034 0.000 2.585 39 S HA 0.190 4.661 4.470 0.001 0.000 0.273 39 S C 0.738 175.339 174.600 0.001 0.000 1.339 39 S CA 0.003 58.211 58.200 0.012 0.000 1.028 39 S CB 1.419 64.621 63.200 0.004 0.000 0.906 39 S HN 0.872 nan 8.310 nan 0.000 0.528 40 E N 1.270 121.464 120.200 -0.009 0.000 2.085 40 E HA -0.210 4.141 4.350 0.001 0.000 0.194 40 E C 1.972 178.560 176.600 -0.020 0.000 0.994 40 E CA 1.393 57.782 56.400 -0.017 0.000 0.801 40 E CB -0.138 29.549 29.700 -0.020 0.000 0.743 40 E HN 0.813 nan 8.360 nan 0.000 0.453 41 K N -0.237 120.150 120.400 -0.022 0.000 2.063 41 K HA -0.154 4.167 4.320 0.001 0.000 0.208 41 K C 2.000 178.569 176.600 -0.052 0.000 1.048 41 K CA 1.843 58.112 56.287 -0.032 0.000 0.928 41 K CB -0.071 32.412 32.500 -0.028 0.000 0.713 41 K HN 0.061 nan 8.250 nan 0.000 0.442 42 T N 0.508 115.030 114.554 -0.054 0.000 2.833 42 T HA -0.098 4.253 4.350 0.001 0.000 0.269 42 T C 1.781 176.419 174.700 -0.103 0.000 1.054 42 T CA 1.256 63.287 62.100 -0.114 0.000 1.135 42 T CB -0.052 68.777 68.868 -0.066 0.000 0.869 42 T HN 0.013 nan 8.240 nan 0.000 0.466 43 V N 1.394 121.311 119.914 0.005 0.000 2.307 43 V HA -0.154 3.967 4.120 0.001 0.000 0.245 43 V C 2.615 178.720 176.094 0.019 0.000 1.045 43 V CA 1.564 63.902 62.300 0.063 0.000 1.024 43 V CB -0.503 31.328 31.823 0.014 0.000 0.651 43 V HN 0.386 nan 8.190 nan 0.000 0.449 44 R N 0.296 120.783 120.500 -0.021 0.000 2.091 44 R HA -0.176 4.165 4.340 0.001 0.000 0.238 44 R C 2.139 178.430 176.300 -0.014 0.000 1.136 44 R CA 2.009 58.094 56.100 -0.025 0.000 0.959 44 R CB -0.548 29.736 30.300 -0.027 0.000 0.856 44 R HN 0.654 nan 8.270 nan 0.000 0.437 45 N N -0.510 118.160 118.700 -0.050 0.000 2.166 45 N HA -0.144 4.596 4.740 0.001 0.000 0.186 45 N C 1.638 177.139 175.510 -0.015 0.000 1.019 45 N CA 0.571 53.586 53.050 -0.059 0.000 0.856 45 N CB -0.086 38.329 38.487 -0.120 0.000 0.993 45 N HN 0.292 nan 8.380 nan 0.000 0.426 46 H N 1.058 120.143 119.070 0.025 0.000 2.352 46 H HA -0.048 4.509 4.556 0.001 0.000 0.299 46 H C 2.191 177.580 175.328 0.102 0.000 1.097 46 H CA 0.923 57.004 56.048 0.055 0.000 1.311 46 H CB -0.188 29.600 29.762 0.044 0.000 1.377 46 H HN 0.275 nan 8.280 nan 0.000 0.504 47 I N 0.067 120.741 120.570 0.174 0.000 2.315 47 I HA -0.216 3.954 4.170 0.001 0.000 0.248 47 I C 2.378 178.609 176.117 0.190 0.000 1.117 47 I CA 0.935 62.323 61.300 0.147 0.000 1.404 47 I CB -0.125 37.838 38.000 -0.062 0.000 1.071 47 I HN 0.065 nan 8.210 nan 0.000 0.419 48 S N 0.514 116.280 115.700 0.110 0.000 2.371 48 S HA -0.153 4.317 4.470 0.001 0.000 0.224 48 S C 1.771 176.426 174.600 0.091 0.000 1.029 48 S CA 1.341 59.592 58.200 0.086 0.000 0.978 48 S CB -0.416 62.811 63.200 0.044 0.000 0.833 48 S HN 0.414 nan 8.310 nan 0.000 0.466 49 N N 1.821 120.580 118.700 0.097 0.000 2.149 49 N HA -0.070 4.671 4.740 0.001 0.000 0.188 49 N C 1.559 177.127 175.510 0.098 0.000 1.019 49 N CA 1.444 54.548 53.050 0.090 0.000 0.857 49 N CB -0.334 38.215 38.487 0.105 0.000 0.997 49 N HN 0.373 nan 8.380 nan 0.000 0.426 50 A N -0.080 122.830 122.820 0.150 0.000 1.929 50 A HA -0.024 4.296 4.320 0.001 0.000 0.216 50 A C 2.200 179.814 177.584 0.050 0.000 1.176 50 A CA 0.992 53.090 52.037 0.102 0.000 0.628 50 A CB -0.408 18.701 19.000 0.181 0.000 0.816 50 A HN 0.332 nan 8.150 nan 0.000 0.444 51 M N -0.994 118.669 119.600 0.104 0.000 2.117 51 M HA -0.189 4.291 4.480 0.001 0.000 0.262 51 M C 2.390 178.710 176.300 0.034 0.000 1.065 51 M CA 1.258 56.599 55.300 0.070 0.000 1.114 51 M CB -0.341 32.317 32.600 0.097 0.000 1.361 51 M HN 0.315 nan 8.290 nan 0.000 0.408 52 Q N 0.938 120.762 119.800 0.040 0.000 2.061 52 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 52 Q C 1.909 177.916 176.000 0.013 0.000 0.984 52 Q CA 1.703 57.522 55.803 0.025 0.000 0.846 52 Q CB -0.424 28.331 28.738 0.028 0.000 0.902 52 Q HN 0.532 nan 8.270 nan 0.000 0.421 53 K N 0.140 120.546 120.400 0.011 0.000 2.113 53 K HA -0.122 4.199 4.320 0.001 0.000 0.208 53 K C 2.066 178.656 176.600 -0.017 0.000 1.047 53 K CA 1.042 57.327 56.287 -0.004 0.000 0.928 53 K CB -0.143 32.352 32.500 -0.010 0.000 0.716 53 K HN 0.179 nan 8.250 nan 0.000 0.446 54 L N -0.675 120.533 121.223 -0.025 0.000 2.509 54 L HA 0.132 4.473 4.340 0.001 0.000 0.222 54 L C 1.146 178.006 176.870 -0.017 0.000 1.123 54 L CA 0.299 55.118 54.840 -0.034 0.000 0.856 54 L CB -0.022 42.002 42.059 -0.059 0.000 0.985 54 L HN 0.380 nan 8.230 nan 0.000 0.456 55 G N 1.188 109.985 108.800 -0.006 0.000 2.160 55 G HA2 -0.243 3.718 3.960 0.001 0.000 0.251 55 G HA3 -0.243 3.718 3.960 0.001 0.000 0.251 55 G C 0.206 175.108 174.900 0.003 0.000 1.008 55 G CA 0.365 45.465 45.100 -0.000 0.000 0.724 55 G HN 0.302 nan 8.290 nan 0.000 0.514 56 V N -5.269 114.648 119.914 0.006 0.000 2.994 56 V HA 1.026 5.146 4.120 0.001 0.000 0.318 56 V C 0.801 176.908 176.094 0.022 0.000 1.085 56 V CA 0.427 62.734 62.300 0.012 0.000 0.998 56 V CB 1.484 33.314 31.823 0.012 0.000 1.063 56 V HN 0.884 nan 8.190 nan 0.000 0.447 57 K N 0.966 121.379 120.400 0.022 0.000 2.354 57 K HA 0.675 4.996 4.320 0.001 0.000 0.194 57 K C 0.640 177.258 176.600 0.030 0.000 1.038 57 K CA 0.573 56.874 56.287 0.023 0.000 1.052 57 K CB 0.105 32.615 32.500 0.017 0.000 0.861 57 K HN 1.597 nan 8.250 nan 0.000 0.535 58 G N -0.966 107.856 108.800 0.037 0.000 2.658 58 G HA2 0.472 4.433 3.960 0.001 0.000 0.292 58 G HA3 0.472 4.433 3.960 0.001 0.000 0.292 58 G C 0.171 175.113 174.900 0.070 0.000 1.320 58 G CA -0.481 44.645 45.100 0.044 0.000 0.933 58 G HN 0.139 nan 8.290 nan 0.000 0.476 59 R N -0.251 120.294 120.500 0.074 0.000 2.073 59 R HA -0.049 4.292 4.340 0.001 0.000 0.229 59 R C 2.981 179.355 176.300 0.124 0.000 1.120 59 R CA 1.793 57.961 56.100 0.114 0.000 0.967 59 R CB -0.207 30.128 30.300 0.059 0.000 0.862 59 R HN 0.567 nan 8.270 nan 0.000 0.436 60 S N 0.550 116.295 115.700 0.075 0.000 2.382 60 S HA -0.210 4.260 4.470 0.001 0.000 0.228 60 S C 2.082 176.720 174.600 0.062 0.000 1.027 60 S CA 1.115 59.354 58.200 0.066 0.000 0.991 60 S CB -0.108 63.116 63.200 0.040 0.000 0.823 60 S HN 0.136 nan 8.310 nan 0.000 0.469 61 Q N 2.007 121.839 119.800 0.052 0.000 2.084 61 Q HA 0.173 4.514 4.340 0.001 0.000 0.202 61 Q C 2.239 178.257 176.000 0.030 0.000 0.978 61 Q CA 1.939 57.763 55.803 0.034 0.000 0.844 61 Q CB -1.160 27.593 28.738 0.026 0.000 0.898 61 Q HN 0.679 nan 8.270 nan 0.000 0.426 62 A N -0.687 122.168 122.820 0.057 0.000 1.933 62 A HA -0.137 4.184 4.320 0.001 0.000 0.218 62 A C 2.292 179.856 177.584 -0.033 0.000 1.175 62 A CA 1.675 53.718 52.037 0.010 0.000 0.628 62 A CB -0.809 18.252 19.000 0.101 0.000 0.814 62 A HN 0.260 nan 8.150 nan 0.000 0.444 63 V N -0.556 119.417 119.914 0.098 0.000 2.307 63 V HA -0.216 3.904 4.120 0.001 0.000 0.245 63 V C 2.572 178.678 176.094 0.021 0.000 1.045 63 V CA 1.945 64.306 62.300 0.101 0.000 1.024 63 V CB -0.656 31.258 31.823 0.152 0.000 0.651 63 V HN 0.372 nan 8.190 nan 0.000 0.449 64 V N -0.204 119.723 119.914 0.021 0.000 2.343 64 V HA -0.234 3.887 4.120 0.001 0.000 0.247 64 V C 2.582 178.666 176.094 -0.017 0.000 1.051 64 V CA 2.143 64.445 62.300 0.005 0.000 1.036 64 V CB -0.538 31.291 31.823 0.009 0.000 0.654 64 V HN 0.543 nan 8.190 nan 0.000 0.451 65 E N 0.272 120.452 120.200 -0.033 0.000 2.072 65 E HA -0.138 4.212 4.350 0.001 0.000 0.191 65 E C 2.047 178.606 176.600 -0.069 0.000 0.985 65 E CA 1.271 57.642 56.400 -0.048 0.000 0.801 65 E CB -0.378 29.290 29.700 -0.055 0.000 0.750 65 E HN 0.553 nan 8.360 nan 0.000 0.452 66 L N -0.299 120.860 121.223 -0.106 0.000 2.046 66 L HA -0.188 4.153 4.340 0.001 0.000 0.208 66 L C 2.217 179.048 176.870 -0.066 0.000 1.077 66 L CA 0.504 55.271 54.840 -0.122 0.000 0.747 66 L CB -0.483 41.452 42.059 -0.207 0.000 0.896 66 L HN 0.216 nan 8.230 nan 0.000 0.432 67 L N -0.063 121.135 121.223 -0.042 0.000 2.042 67 L HA -0.216 4.125 4.340 0.001 0.000 0.210 67 L C 2.740 179.598 176.870 -0.020 0.000 1.076 67 L CA 1.796 56.623 54.840 -0.020 0.000 0.749 67 L CB -0.949 41.106 42.059 -0.006 0.000 0.893 67 L HN 0.207 nan 8.230 nan 0.000 0.432 68 R N -1.702 118.784 120.500 -0.023 0.000 2.115 68 R HA -0.052 4.289 4.340 0.001 0.000 0.226 68 R C 2.171 178.457 176.300 -0.023 0.000 1.100 68 R CA 0.977 57.066 56.100 -0.020 0.000 0.980 68 R CB -0.217 30.072 30.300 -0.019 0.000 0.875 68 R HN 0.323 nan 8.270 nan 0.000 0.445 69 M N -0.895 118.685 119.600 -0.033 0.000 2.394 69 M HA 0.013 4.493 4.480 0.001 0.000 0.264 69 M C 1.091 177.373 176.300 -0.029 0.000 1.073 69 M CA 1.390 56.670 55.300 -0.034 0.000 1.111 69 M CB 0.422 32.993 32.600 -0.047 0.000 1.401 69 M HN 0.509 nan 8.290 nan 0.000 0.448 70 G N 0.013 108.796 108.800 -0.028 0.000 2.176 70 G HA2 -0.256 3.704 3.960 0.001 0.000 0.232 70 G HA3 -0.256 3.704 3.960 0.001 0.000 0.232 70 G C 0.583 175.468 174.900 -0.025 0.000 0.986 70 G CA 0.426 45.514 45.100 -0.022 0.000 0.643 70 G HN 0.511 nan 8.290 nan 0.000 0.522 71 E N -0.927 119.251 120.200 -0.037 0.000 2.502 71 E HA 0.393 4.744 4.350 0.001 0.000 0.194 71 E C 0.489 177.068 176.600 -0.036 0.000 1.062 71 E CA 0.230 56.605 56.400 -0.041 0.000 0.867 71 E CB 0.061 29.722 29.700 -0.064 0.000 0.888 71 E HN 0.446 nan 8.360 nan 0.000 0.510 72 L N 0.169 121.376 121.223 -0.028 0.000 2.506 72 L HA 0.400 4.740 4.340 0.001 0.000 0.257 72 L C -1.828 175.040 176.870 -0.003 0.000 0.964 72 L CA -0.506 54.328 54.840 -0.010 0.000 0.836 72 L CB 2.294 44.345 42.059 -0.014 0.000 1.384 72 L HN -0.196 nan 8.230 nan 0.000 0.410 73 E N 3.751 123.955 120.200 0.007 0.000 2.246 73 E HA 0.486 4.836 4.350 0.001 0.000 0.266 73 E C -1.013 175.595 176.600 0.013 0.000 0.880 73 E CA -0.734 55.670 56.400 0.007 0.000 0.762 73 E CB 2.200 31.902 29.700 0.004 0.000 1.180 73 E HN 0.516 nan 8.360 nan 0.000 0.416 74 L N 0.000 121.231 121.223 0.013 0.000 2.949 74 L HA 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