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 3n1y_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.813 174.700 0.189 0.000 1.109 3 T CA 0.000 62.156 62.100 0.094 0.000 1.349 3 T CB 0.000 68.898 68.868 0.051 0.000 0.612 4 F N 6.853 126.794 119.950 -0.016 0.000 2.588 4 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 4 F C -2.617 173.175 175.800 -0.012 0.000 1.134 4 F CA -1.762 56.228 58.000 -0.016 0.000 0.961 4 F CB 2.342 41.329 39.000 -0.022 0.000 1.239 4 F HN 0.212 nan 8.300 nan 0.000 0.448 5 P HA 0.516 nan 4.420 nan 0.000 0.290 5 P C -1.331 175.758 177.300 -0.351 0.000 1.276 5 P CA -0.211 62.699 63.100 -0.318 0.000 0.808 5 P CB 2.092 33.619 31.700 -0.289 0.000 0.966 6 I N -0.312 120.187 120.570 -0.119 0.000 2.994 6 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 6 I C -0.665 175.432 176.117 -0.033 0.000 1.195 6 I CA -1.499 59.776 61.300 -0.041 0.000 1.001 6 I CB 1.684 39.737 38.000 0.089 0.000 1.244 6 I HN 0.004 nan 8.210 nan 0.000 0.437 7 M N 2.866 122.451 119.600 -0.024 0.000 2.129 7 M HA 0.366 4.846 4.480 -0.000 0.000 0.348 7 M C -0.064 176.226 176.300 -0.018 0.000 1.116 7 M CA -0.202 55.072 55.300 -0.042 0.000 1.022 7 M CB 0.929 33.489 32.600 -0.067 0.000 1.599 7 M HN 0.823 nan 8.290 nan 0.000 0.449 8 S N 3.266 118.964 115.700 -0.003 0.000 2.439 8 S HA 0.275 4.745 4.470 -0.000 0.000 0.282 8 S C -0.120 174.492 174.600 0.019 0.000 1.170 8 S CA -0.442 57.784 58.200 0.044 0.000 1.054 8 S CB -0.023 63.247 63.200 0.117 0.000 0.956 8 S HN 0.637 nan 8.310 nan 0.000 0.490 9 N N 5.072 123.770 118.700 -0.003 0.000 2.936 9 N HA 0.254 4.994 4.740 -0.000 0.000 0.243 9 N C -1.276 174.250 175.510 0.027 0.000 1.149 9 N CA -0.593 52.439 53.050 -0.030 0.000 0.914 9 N CB -0.194 38.213 38.487 -0.133 0.000 1.179 9 N HN 0.573 nan 8.380 nan 0.000 0.502 10 F N 1.448 121.380 119.950 -0.031 0.000 2.495 10 F HA 0.134 4.661 4.527 -0.000 0.000 0.365 10 F C 1.160 176.972 175.800 0.020 0.000 1.090 10 F CA -0.452 57.538 58.000 -0.017 0.000 1.235 10 F CB 0.610 39.612 39.000 0.003 0.000 1.119 10 F HN 0.388 nan 8.300 nan 0.000 0.562 11 E N 5.162 125.264 120.200 -0.164 0.000 2.452 11 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 11 E C 0.475 177.293 176.600 0.363 0.000 0.987 11 E CA 0.253 56.704 56.400 0.085 0.000 0.926 11 E CB 0.334 30.047 29.700 0.021 0.000 0.934 11 E HN 0.809 nan 8.360 nan 0.000 0.452 12 R N 1.050 121.712 120.500 0.271 0.000 3.785 12 R HA -0.198 4.142 4.340 -0.000 0.000 0.476 12 R C -0.058 176.393 176.300 0.253 0.000 0.905 12 R CA 1.263 57.517 56.100 0.258 0.000 1.412 12 R CB -1.522 28.952 30.300 0.291 0.000 2.077 12 R HN 0.654 nan 8.270 nan 0.000 0.504 13 D N 0.052 120.621 120.400 0.283 0.000 2.433 13 D HA 0.158 4.798 4.640 -0.000 0.000 0.255 13 D C 0.846 177.299 176.300 0.256 0.000 1.226 13 D CA -0.099 54.059 54.000 0.264 0.000 1.015 13 D CB 0.464 41.402 40.800 0.230 0.000 1.091 13 D HN 0.072 nan 8.370 nan 0.000 0.527 14 F N -0.211 119.775 119.950 0.060 0.000 2.706 14 F HA 0.405 4.932 4.527 -0.000 0.000 0.308 14 F C -0.335 175.482 175.800 0.030 0.000 1.095 14 F CA -0.422 57.603 58.000 0.041 0.000 1.244 14 F CB 0.511 39.527 39.000 0.027 0.000 1.063 14 F HN 0.046 nan 8.300 nan 0.000 0.582 15 V N 2.083 121.521 119.914 -0.793 0.000 2.971 15 V HA 0.469 4.589 4.120 -0.000 0.000 0.309 15 V C -0.667 175.212 176.094 -0.357 0.000 1.130 15 V CA -1.285 60.543 62.300 -0.786 0.000 0.964 15 V CB 2.511 33.551 31.823 -1.305 0.000 1.029 15 V HN 0.175 nan 8.190 nan 0.000 0.427 16 I N 5.023 125.436 120.570 -0.262 0.000 2.428 16 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 16 I C -0.007 176.018 176.117 -0.154 0.000 1.019 16 I CA -0.164 61.035 61.300 -0.168 0.000 1.351 16 I CB 1.248 39.147 38.000 -0.168 0.000 1.412 16 I HN 0.639 nan 8.210 nan 0.000 0.513 17 Q N 4.236 123.971 119.800 -0.108 0.000 2.451 17 Q HA 0.491 4.831 4.340 -0.000 0.000 0.281 17 Q C -1.158 174.779 176.000 -0.105 0.000 1.099 17 Q CA -1.109 54.624 55.803 -0.116 0.000 0.806 17 Q CB 3.058 31.724 28.738 -0.120 0.000 1.419 17 Q HN 0.426 nan 8.270 nan 0.000 0.427 18 L N 1.684 122.831 121.223 -0.127 0.000 2.360 18 L HA 0.375 4.715 4.340 -0.000 0.000 0.276 18 L C -1.380 175.412 176.870 -0.130 0.000 1.121 18 L CA 0.124 54.895 54.840 -0.114 0.000 0.845 18 L CB 0.824 42.817 42.059 -0.110 0.000 1.143 18 L HN 0.408 nan 8.230 nan 0.000 0.452 19 V N 7.411 127.285 119.914 -0.066 0.000 2.488 19 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 19 V C -2.303 173.800 176.094 0.015 0.000 1.027 19 V CA -1.071 61.223 62.300 -0.011 0.000 0.862 19 V CB 1.756 33.627 31.823 0.081 0.000 1.008 19 V HN 0.743 nan 8.190 nan 0.000 0.428 20 P HA 0.319 nan 4.420 nan 0.000 0.282 20 P C -0.452 176.881 177.300 0.056 0.000 1.274 20 P CA 0.109 63.222 63.100 0.021 0.000 0.770 20 P CB 1.788 33.491 31.700 0.005 0.000 0.867 21 V N 0.665 120.633 119.914 0.089 0.000 3.204 21 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 21 V C -0.320 175.834 176.094 0.099 0.000 1.160 21 V CA -0.852 61.503 62.300 0.092 0.000 1.044 21 V CB 2.152 34.042 31.823 0.112 0.000 1.136 21 V HN 0.419 nan 8.190 nan 0.000 0.455 22 D N 0.046 120.483 120.400 0.061 0.000 2.248 22 D HA 0.278 4.918 4.640 -0.000 0.000 0.246 22 D C 1.125 177.427 176.300 0.003 0.000 1.027 22 D CA 0.352 54.376 54.000 0.041 0.000 0.853 22 D CB 2.494 43.302 40.800 0.014 0.000 1.243 22 D HN 0.941 nan 8.370 nan 0.000 0.462 23 T N 0.481 115.021 114.554 -0.023 0.000 2.946 23 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 23 T C 1.009 175.645 174.700 -0.108 0.000 1.104 23 T CA 0.927 62.952 62.100 -0.124 0.000 1.114 23 T CB 0.132 68.917 68.868 -0.138 0.000 0.867 23 T HN 0.330 nan 8.240 nan 0.000 0.513 24 E N 1.066 121.229 120.200 -0.062 0.000 2.474 24 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 24 E C -0.067 176.505 176.600 -0.046 0.000 1.041 24 E CA -0.033 56.335 56.400 -0.054 0.000 0.874 24 E CB -0.110 29.568 29.700 -0.036 0.000 0.914 24 E HN 0.596 nan 8.360 nan 0.000 0.498 25 D N 1.345 121.720 120.400 -0.040 0.000 2.423 25 D HA 0.042 4.682 4.640 -0.000 0.000 0.238 25 D C 0.159 176.436 176.300 -0.040 0.000 1.142 25 D CA 0.566 54.550 54.000 -0.027 0.000 0.884 25 D CB 0.819 41.614 40.800 -0.008 0.000 1.199 25 D HN -0.210 nan 8.370 nan 0.000 0.438 26 T N 2.283 116.823 114.554 -0.024 0.000 2.899 26 T HA 0.066 4.416 4.350 -0.000 0.000 0.284 26 T C 1.756 176.448 174.700 -0.012 0.000 1.004 26 T CA -0.742 61.345 62.100 -0.023 0.000 1.043 26 T CB 0.765 69.629 68.868 -0.008 0.000 1.013 26 T HN 0.182 nan 8.240 nan 0.000 0.518 27 M N 1.250 120.846 119.600 -0.007 0.000 2.202 27 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 27 M C 1.589 177.909 176.300 0.033 0.000 1.063 27 M CA 1.451 56.764 55.300 0.022 0.000 1.097 27 M CB -1.068 31.570 32.600 0.063 0.000 1.382 27 M HN 0.536 nan 8.290 nan 0.000 0.413 28 D N 0.150 120.566 120.400 0.027 0.000 2.097 28 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 28 D C 2.117 178.438 176.300 0.035 0.000 0.989 28 D CA 1.173 55.191 54.000 0.031 0.000 0.827 28 D CB -0.204 40.612 40.800 0.027 0.000 0.966 28 D HN 0.491 nan 8.370 nan 0.000 0.456 29 Q N -0.038 119.778 119.800 0.027 0.000 2.230 29 Q HA -0.041 4.298 4.340 -0.000 0.000 0.202 29 Q C 2.291 178.315 176.000 0.040 0.000 0.963 29 Q CA 0.420 56.239 55.803 0.028 0.000 0.866 29 Q CB 0.258 29.004 28.738 0.014 0.000 0.931 29 Q HN 0.132 nan 8.270 nan 0.000 0.452 30 V N 0.906 120.845 119.914 0.042 0.000 2.270 30 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 30 V C 2.268 178.414 176.094 0.087 0.000 1.043 30 V CA 1.875 64.212 62.300 0.061 0.000 1.014 30 V CB -0.859 30.997 31.823 0.056 0.000 0.645 30 V HN 0.400 nan 8.190 nan 0.000 0.447 31 A N -0.114 122.752 122.820 0.077 0.000 1.940 31 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 31 A C 2.155 179.828 177.584 0.149 0.000 1.176 31 A CA 2.211 54.306 52.037 0.096 0.000 0.631 31 A CB -0.503 18.519 19.000 0.036 0.000 0.814 31 A HN 0.604 nan 8.150 nan 0.000 0.446 32 E N 0.308 120.572 120.200 0.107 0.000 2.072 32 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 32 E C 1.898 178.565 176.600 0.111 0.000 0.985 32 E CA 1.807 58.270 56.400 0.105 0.000 0.801 32 E CB -0.237 29.505 29.700 0.069 0.000 0.750 32 E HN 0.611 nan 8.360 nan 0.000 0.452 33 K N -0.623 119.834 120.400 0.095 0.000 2.148 33 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 33 K C 2.285 178.991 176.600 0.176 0.000 1.050 33 K CA 1.181 57.521 56.287 0.088 0.000 0.942 33 K CB -0.191 32.351 32.500 0.070 0.000 0.724 33 K HN 0.239 nan 8.250 nan 0.000 0.446 34 C N 0.413 119.842 119.300 0.215 0.000 2.466 34 C HA 0.000 4.460 4.460 -0.000 0.000 0.278 34 C C 2.870 177.988 174.990 0.213 0.000 1.288 34 C CA 0.672 59.865 59.018 0.291 0.000 1.722 34 C CB -0.743 27.199 27.740 0.337 0.000 2.017 34 C HN 0.534 nan 8.230 nan 0.000 0.488 35 A N -0.389 122.550 122.820 0.198 0.000 1.940 35 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 35 A C 1.960 179.441 177.584 -0.171 0.000 1.176 35 A CA 1.906 53.881 52.037 -0.102 0.000 0.631 35 A CB -1.118 17.948 19.000 0.111 0.000 0.814 35 A HN 0.691 nan 8.150 nan 0.000 0.446 36 Y N 0.288 120.477 120.300 -0.184 0.000 2.181 36 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 36 Y C 2.259 177.928 175.900 -0.385 0.000 1.179 36 Y CA 2.453 60.377 58.100 -0.292 0.000 1.179 36 Y CB -0.194 38.041 38.460 -0.376 0.000 0.973 36 Y HN 0.529 nan 8.280 nan 0.000 0.519 37 H N -1.906 117.153 119.070 -0.019 0.000 2.539 37 H HA 0.220 4.776 4.556 -0.000 0.000 0.269 37 H C 1.550 176.763 175.328 -0.191 0.000 0.980 37 H CA 0.950 56.948 56.048 -0.082 0.000 1.152 37 H CB 0.532 30.314 29.762 0.032 0.000 1.407 37 H HN 0.324 nan 8.280 nan 0.000 0.564 38 S N -0.343 115.186 115.700 -0.285 0.000 3.056 38 S HA 0.147 4.617 4.470 -0.000 0.000 0.255 38 S C 0.699 175.069 174.600 -0.382 0.000 1.079 38 S CA -0.331 57.638 58.200 -0.385 0.000 0.810 38 S CB 1.209 63.968 63.200 -0.735 0.000 0.810 38 S HN 0.013 nan 8.310 nan 0.000 0.477 39 I N 4.176 124.467 120.570 -0.466 0.000 2.618 39 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 39 I C 0.387 176.395 176.117 -0.182 0.000 1.146 39 I CA 0.569 61.727 61.300 -0.236 0.000 1.425 39 I CB -0.447 37.475 38.000 -0.129 0.000 1.383 39 I HN 0.354 nan 8.210 nan 0.000 0.562 40 N N 4.452 123.073 118.700 -0.132 0.000 2.800 40 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 40 N C 0.951 176.373 175.510 -0.147 0.000 1.078 40 N CA 1.070 54.045 53.050 -0.126 0.000 0.804 40 N CB -0.543 37.882 38.487 -0.103 0.000 1.135 40 N HN 0.682 nan 8.380 nan 0.000 0.565 41 R N -0.377 120.030 120.500 -0.156 0.000 2.302 41 R HA 0.299 4.639 4.340 -0.000 0.000 0.187 41 R C 1.338 177.578 176.300 -0.101 0.000 0.904 41 R CA 0.233 56.259 56.100 -0.124 0.000 1.105 41 R CB 0.549 30.776 30.300 -0.122 0.000 1.239 41 R HN -0.003 nan 8.270 nan 0.000 0.620 42 R N -0.214 120.226 120.500 -0.099 0.000 2.526 42 R HA 0.278 4.618 4.340 -0.000 0.000 0.346 42 R C -1.004 175.249 176.300 -0.078 0.000 0.926 42 R CA 0.037 56.098 56.100 -0.064 0.000 1.147 42 R CB 2.165 32.496 30.300 0.052 0.000 1.629 42 R HN -0.122 nan 8.270 nan 0.000 0.516 43 V N 1.011 120.862 119.914 -0.105 0.000 2.638 43 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 43 V C -0.630 175.422 176.094 -0.069 0.000 1.052 43 V CA -1.062 61.221 62.300 -0.027 0.000 0.885 43 V CB 1.854 33.767 31.823 0.150 0.000 0.999 43 V HN 0.182 nan 8.190 nan 0.000 0.424 44 H N 3.911 123.013 119.070 0.053 0.000 2.732 44 H HA 0.337 4.893 4.556 -0.000 0.000 0.351 44 H C -2.274 173.079 175.328 0.040 0.000 1.090 44 H CA -0.904 55.157 56.048 0.021 0.000 1.431 44 H CB 0.700 30.454 29.762 -0.013 0.000 1.447 44 H HN 0.454 nan 8.280 nan 0.000 0.582 45 P HA 0.042 nan 4.420 nan 0.000 0.270 45 P C -0.785 176.556 177.300 0.069 0.000 1.223 45 P CA -0.085 63.108 63.100 0.156 0.000 0.785 45 P CB 0.597 32.367 31.700 0.117 0.000 0.923 46 Q N 2.084 121.926 119.800 0.070 0.000 2.932 46 Q HA 0.189 4.529 4.340 -0.000 0.000 0.248 46 Q C -1.924 174.118 176.000 0.070 0.000 0.982 46 Q CA -1.380 54.389 55.803 -0.057 0.000 0.730 46 Q CB 1.136 29.624 28.738 -0.416 0.000 1.249 46 Q HN 0.327 nan 8.270 nan 0.000 0.476 47 P HA -0.186 nan 4.420 nan 0.000 0.219 47 P C 0.487 177.822 177.300 0.060 0.000 1.146 47 P CA 1.104 64.245 63.100 0.068 0.000 0.808 47 P CB 0.398 32.125 31.700 0.045 0.000 0.779 48 E N -0.648 119.574 120.200 0.037 0.000 2.494 48 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 48 E C 0.450 177.082 176.600 0.053 0.000 1.074 48 E CA 0.661 57.081 56.400 0.033 0.000 0.867 48 E CB 0.052 29.758 29.700 0.009 0.000 0.924 48 E HN 0.344 nan 8.360 nan 0.000 0.502 49 K N 0.423 120.880 120.400 0.095 0.000 2.395 49 K HA 0.505 4.825 4.320 -0.000 0.000 0.245 49 K C -0.433 176.275 176.600 0.181 0.000 1.017 49 K CA -1.114 55.263 56.287 0.150 0.000 0.852 49 K CB 2.040 34.672 32.500 0.219 0.000 1.311 49 K HN -0.135 nan 8.250 nan 0.000 0.452 50 I N 1.380 122.045 120.570 0.158 0.000 2.433 50 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 50 I C -0.491 175.665 176.117 0.065 0.000 1.001 50 I CA -0.505 60.859 61.300 0.107 0.000 1.119 50 I CB 1.429 39.468 38.000 0.065 0.000 1.289 50 I HN 0.301 nan 8.210 nan 0.000 0.438 51 L N 6.832 128.061 121.223 0.010 0.000 2.313 51 L HA 0.411 4.751 4.340 -0.000 0.000 0.282 51 L C -0.037 176.778 176.870 -0.091 0.000 1.092 51 L CA -0.466 54.297 54.840 -0.130 0.000 0.831 51 L CB 0.010 41.997 42.059 -0.120 0.000 1.159 51 L HN 0.441 nan 8.230 nan 0.000 0.442 52 R N 2.742 123.163 120.500 -0.131 0.000 2.711 52 R HA 0.600 4.940 4.340 -0.000 0.000 0.284 52 R C -0.958 175.294 176.300 -0.079 0.000 0.968 52 R CA -0.910 55.149 56.100 -0.068 0.000 0.924 52 R CB 2.219 32.489 30.300 -0.049 0.000 1.162 52 R HN 0.240 nan 8.270 nan 0.000 0.465 53 V N 2.812 122.730 119.914 0.007 0.000 2.370 53 V HA 0.486 4.606 4.120 -0.000 0.000 0.279 53 V C 0.358 176.479 176.094 0.046 0.000 1.029 53 V CA -0.694 61.645 62.300 0.065 0.000 0.870 53 V CB 1.436 33.368 31.823 0.182 0.000 0.984 53 V HN 0.543 nan 8.190 nan 0.000 0.451 54 R N 3.931 124.409 120.500 -0.037 0.000 2.621 54 R HA 0.506 4.846 4.340 -0.000 0.000 0.292 54 R C -0.216 176.015 176.300 -0.115 0.000 0.969 54 R CA -0.864 55.122 56.100 -0.190 0.000 0.887 54 R CB 1.584 31.794 30.300 -0.150 0.000 1.180 54 R HN 0.743 nan 8.270 nan 0.000 0.450 55 R N 3.299 123.639 120.500 -0.266 0.000 2.370 55 R HA -0.024 4.316 4.340 -0.000 0.000 0.309 55 R C 1.043 177.343 176.300 0.000 0.000 1.059 55 R CA 0.098 56.185 56.100 -0.020 0.000 0.981 55 R CB 0.408 30.692 30.300 -0.026 0.000 0.972 55 R HN 0.770 nan 8.270 nan 0.000 0.437 56 H N 3.534 122.598 119.070 -0.010 0.000 2.319 56 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 56 H C 1.315 176.631 175.328 -0.020 0.000 1.092 56 H CA 2.502 58.538 56.048 -0.019 0.000 1.302 56 H CB 0.414 30.174 29.762 -0.003 0.000 1.373 56 H HN 0.807 nan 8.280 nan 0.000 0.497 57 E N 0.170 120.348 120.200 -0.036 0.000 2.058 57 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 57 E C 1.472 178.001 176.600 -0.119 0.000 0.997 57 E CA 1.981 58.330 56.400 -0.085 0.000 0.801 57 E CB 0.076 29.784 29.700 0.014 0.000 0.746 57 E HN 0.695 nan 8.360 nan 0.000 0.450 58 D N -2.412 117.932 120.400 -0.092 0.000 2.449 58 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 58 D C 1.174 177.403 176.300 -0.118 0.000 1.094 58 D CA 0.690 54.635 54.000 -0.092 0.000 0.846 58 D CB 0.499 41.264 40.800 -0.058 0.000 1.003 58 D HN 0.321 nan 8.370 nan 0.000 0.504 59 G N 0.273 108.986 108.800 -0.145 0.000 2.136 59 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 59 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 59 G C 0.252 175.032 174.900 -0.201 0.000 0.989 59 G CA 0.272 45.278 45.100 -0.156 0.000 0.682 59 G HN 0.398 nan 8.290 nan 0.000 0.522 60 T N 1.114 115.511 114.554 -0.261 0.000 2.829 60 T HA 0.362 4.712 4.350 -0.000 0.000 0.293 60 T C 0.383 174.716 174.700 -0.611 0.000 0.970 60 T CA 0.156 62.034 62.100 -0.371 0.000 1.168 60 T CB 1.228 69.871 68.868 -0.375 0.000 0.911 60 T HN 0.502 nan 8.240 nan 0.000 0.535 61 L N 5.822 126.799 121.223 -0.411 0.000 2.290 61 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 61 L C -1.005 175.679 176.870 -0.309 0.000 1.078 61 L CA -0.352 54.283 54.840 -0.341 0.000 0.815 61 L CB -0.209 41.758 42.059 -0.155 0.000 1.162 61 L HN 0.406 nan 8.230 nan 0.000 0.435 62 F N 5.897 125.838 119.950 -0.015 0.000 2.404 62 F HA 0.540 5.067 4.527 -0.000 0.000 0.339 62 F C -1.687 174.104 175.800 -0.014 0.000 1.105 62 F CA -2.632 55.359 58.000 -0.014 0.000 1.087 62 F CB 0.126 39.118 39.000 -0.013 0.000 1.143 62 F HN 0.452 nan 8.300 nan 0.000 0.491 63 P HA 0.149 nan 4.420 nan 0.000 0.268 63 P C 0.624 177.975 177.300 0.084 0.000 1.208 63 P CA -0.090 63.068 63.100 0.096 0.000 0.777 63 P CB 0.675 32.417 31.700 0.070 0.000 0.875 64 R N 1.859 122.391 120.500 0.054 0.000 2.103 64 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 64 R C 2.144 178.461 176.300 0.029 0.000 1.142 64 R CA 1.902 58.027 56.100 0.041 0.000 0.960 64 R CB -1.095 29.224 30.300 0.031 0.000 0.858 64 R HN 0.617 nan 8.270 nan 0.000 0.439 65 G N 0.421 109.235 108.800 0.022 0.000 2.813 65 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.209 65 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.209 65 G C 0.613 175.509 174.900 -0.007 0.000 1.150 65 G CA -0.434 44.671 45.100 0.008 0.000 0.785 65 G HN 0.133 nan 8.290 nan 0.000 0.535 66 M N 1.885 121.482 119.600 -0.007 0.000 2.245 66 M HA 0.370 4.850 4.480 -0.000 0.000 0.344 66 M C 0.177 176.428 176.300 -0.082 0.000 1.170 66 M CA -0.109 55.165 55.300 -0.044 0.000 1.135 66 M CB 0.605 33.178 32.600 -0.045 0.000 1.574 66 M HN 0.167 nan 8.290 nan 0.000 0.452 67 I N 2.323 122.831 120.570 -0.104 0.000 2.498 67 I HA 0.282 4.452 4.170 -0.000 0.000 0.301 67 I C 0.893 176.897 176.117 -0.188 0.000 0.984 67 I CA -1.250 59.978 61.300 -0.119 0.000 1.204 67 I CB 1.307 39.251 38.000 -0.092 0.000 1.362 67 I HN 0.595 nan 8.210 nan 0.000 0.471 68 V N 3.334 123.131 119.914 -0.195 0.000 2.277 68 V HA -0.326 3.794 4.120 -0.000 0.000 0.255 68 V C 2.593 178.486 176.094 -0.335 0.000 1.074 68 V CA 2.696 64.831 62.300 -0.275 0.000 1.058 68 V CB -1.009 30.674 31.823 -0.233 0.000 0.656 68 V HN 1.057 nan 8.190 nan 0.000 0.449 69 S N -0.842 114.701 115.700 -0.262 0.000 2.420 69 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 69 S C 1.434 175.909 174.600 -0.208 0.000 1.023 69 S CA 1.779 59.836 58.200 -0.239 0.000 0.991 69 S CB -0.391 62.713 63.200 -0.160 0.000 0.792 69 S HN 0.726 nan 8.310 nan 0.000 0.488 70 D N -0.037 120.244 120.400 -0.199 0.000 2.398 70 D HA 0.327 4.967 4.640 -0.000 0.000 0.210 70 D C 1.409 177.588 176.300 -0.202 0.000 1.094 70 D CA 0.468 54.370 54.000 -0.163 0.000 0.839 70 D CB 0.273 41.002 40.800 -0.118 0.000 0.963 70 D HN 0.428 nan 8.370 nan 0.000 0.506 71 A N 0.495 123.125 122.820 -0.316 0.000 2.169 71 A HA 0.350 4.670 4.320 -0.000 0.000 0.212 71 A C 1.682 179.119 177.584 -0.245 0.000 1.153 71 A CA 0.839 52.597 52.037 -0.464 0.000 0.756 71 A CB -0.305 18.189 19.000 -0.843 0.000 0.813 71 A HN 0.203 nan 8.150 nan 0.000 0.471 72 G N -0.354 108.343 108.800 -0.172 0.000 2.314 72 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.292 72 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.292 72 G C -0.141 174.751 174.900 -0.012 0.000 1.059 72 G CA 0.450 45.508 45.100 -0.071 0.000 0.982 72 G HN 0.479 nan 8.290 nan 0.000 0.505 73 L N -0.706 120.491 121.223 -0.044 0.000 2.343 73 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 73 L C 1.200 178.224 176.870 0.257 0.000 1.056 73 L CA -1.068 53.840 54.840 0.113 0.000 0.804 73 L CB 1.122 43.274 42.059 0.156 0.000 1.203 73 L HN 0.170 nan 8.230 nan 0.000 0.440 74 R N 1.944 122.595 120.500 0.252 0.000 2.410 74 R HA 0.311 4.651 4.340 -0.000 0.000 0.288 74 R C -2.353 174.080 176.300 0.222 0.000 1.051 74 R CA -1.712 54.519 56.100 0.219 0.000 1.021 74 R CB 0.438 30.804 30.300 0.110 0.000 1.032 74 R HN 0.292 nan 8.270 nan 0.000 0.481 75 P HA -0.087 nan 4.420 nan 0.000 0.264 75 P C -0.048 177.072 177.300 -0.299 0.000 1.183 75 P CA 0.792 63.626 63.100 -0.444 0.000 0.763 75 P CB 0.627 32.157 31.700 -0.284 0.000 0.807 76 T N -0.675 113.636 114.554 -0.405 0.000 6.412 76 T HA -0.217 4.133 4.350 -0.000 0.000 0.279 76 T C 0.394 175.045 174.700 -0.083 0.000 2.177 76 T CA 1.240 63.220 62.100 -0.201 0.000 3.599 76 T CB -1.613 67.165 68.868 -0.149 0.000 1.259 76 T HN 0.666 nan 8.240 nan 0.000 1.146 77 E N 1.793 121.981 120.200 -0.021 0.000 2.502 77 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 77 E C 0.020 176.656 176.600 0.060 0.000 0.974 77 E CA 0.828 57.267 56.400 0.066 0.000 0.936 77 E CB 0.546 30.340 29.700 0.157 0.000 0.926 77 E HN 0.278 nan 8.360 nan 0.000 0.459 78 T N 5.157 119.748 114.554 0.062 0.000 2.817 78 T HA 0.422 4.772 4.350 -0.000 0.000 0.293 78 T C -0.370 174.390 174.700 0.099 0.000 0.964 78 T CA -0.411 61.706 62.100 0.029 0.000 1.085 78 T CB 0.196 69.027 68.868 -0.063 0.000 0.921 78 T HN 0.323 nan 8.240 nan 0.000 0.502 79 L N 2.936 124.205 121.223 0.076 0.000 2.362 79 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 79 L C -0.332 176.570 176.870 0.054 0.000 1.002 79 L CA -1.212 53.695 54.840 0.111 0.000 0.818 79 L CB 1.883 44.027 42.059 0.141 0.000 1.298 79 L HN 0.461 nan 8.230 nan 0.000 0.420 80 D N 3.318 123.749 120.400 0.052 0.000 2.210 80 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 80 D C -0.367 175.869 176.300 -0.107 0.000 1.078 80 D CA -0.104 53.888 54.000 -0.013 0.000 0.875 80 D CB 2.313 43.123 40.800 0.016 0.000 1.175 80 D HN 0.124 nan 8.370 nan 0.000 0.440 81 I N 4.186 124.604 120.570 -0.254 0.000 2.371 81 I HA 0.297 4.467 4.170 -0.000 0.000 0.282 81 I C 0.482 176.178 176.117 -0.702 0.000 1.031 81 I CA -0.599 60.422 61.300 -0.465 0.000 1.180 81 I CB 0.286 37.919 38.000 -0.612 0.000 1.336 81 I HN 0.253 nan 8.210 nan 0.000 0.467 82 I N 1.167 121.455 120.570 -0.470 0.000 2.750 82 I HA 0.604 4.774 4.170 -0.000 0.000 0.308 82 I C -1.035 174.838 176.117 -0.405 0.000 1.016 82 I CA -0.773 60.285 61.300 -0.403 0.000 1.098 82 I CB 1.961 39.867 38.000 -0.157 0.000 1.279 82 I HN 0.033 nan 8.210 nan 0.000 0.454 83 F N 4.396 124.288 119.950 -0.097 0.000 2.424 83 F HA 0.553 5.080 4.527 -0.000 0.000 0.356 83 F C 0.395 176.182 175.800 -0.021 0.000 1.110 83 F CA -0.067 57.911 58.000 -0.036 0.000 1.161 83 F CB 1.046 40.047 39.000 0.003 0.000 1.115 83 F HN 0.308 nan 8.300 nan 0.000 0.507 84 M N 1.845 121.532 119.600 0.144 0.000 2.719 84 M HA 0.373 4.853 4.480 -0.000 0.000 0.291 84 M C -0.788 175.563 176.300 0.085 0.000 1.264 84 M CA -1.051 54.300 55.300 0.086 0.000 0.811 84 M CB 2.084 34.704 32.600 0.034 0.000 1.756 84 M HN 0.341 nan 8.290 nan 0.000 0.464 85 D N 0.000 120.434 120.400 0.056 0.000 6.856 85 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 85 D CA 0.000 54.029 54.000 0.048 0.000 0.868 85 D CB 0.000 40.820 40.800 0.034 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683