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 3l11_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMALPKDAIP SLSECQCGIC MEILVEPVTL PCNHTLCKPC FQSTVEKASL DATA SEQUENCE CCPFCRRRVS SWTRYHTRRN SLVNVELWTI IQKHYPRECK LRASGXXXXX DATA SEQUENCE XXXXYQPVRL LSK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.575 174.600 -0.041 0.000 1.055 0 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 1 M N 1.498 121.080 119.600 -0.031 0.000 2.753 1 M HA 0.935 5.413 4.480 -0.003 0.000 0.299 1 M C -0.091 176.194 176.300 -0.025 0.000 1.219 1 M CA -0.848 54.435 55.300 -0.029 0.000 0.900 1 M CB 0.915 33.502 32.600 -0.023 0.000 1.628 1 M HN 0.324 nan 8.290 nan 0.000 0.502 2 A N 1.666 124.473 122.820 -0.022 0.000 2.584 2 A HA 0.258 4.576 4.320 -0.003 0.000 0.239 2 A C -0.348 177.229 177.584 -0.013 0.000 1.043 2 A CA -0.292 51.735 52.037 -0.016 0.000 0.756 2 A CB -0.395 18.597 19.000 -0.013 0.000 0.963 2 A HN 0.753 nan 8.150 nan 0.000 0.511 3 L N 5.312 126.530 121.223 -0.010 0.000 2.360 3 L HA 0.459 4.798 4.340 -0.003 0.000 0.276 3 L C -1.891 174.973 176.870 -0.010 0.000 1.121 3 L CA -1.282 53.550 54.840 -0.013 0.000 0.845 3 L CB 0.242 42.293 42.059 -0.013 0.000 1.143 3 L HN 0.516 nan 8.230 nan 0.000 0.452 4 P HA 0.054 nan 4.420 nan 0.000 0.269 4 P C -1.259 176.038 177.300 -0.005 0.000 1.215 4 P CA -0.402 62.693 63.100 -0.009 0.000 0.780 4 P CB 0.303 31.996 31.700 -0.012 0.000 0.898 5 K N 2.011 122.412 120.400 0.001 0.000 2.484 5 K HA -0.089 4.230 4.320 -0.003 0.000 0.280 5 K C -0.130 176.476 176.600 0.011 0.000 1.013 5 K CA 0.308 56.600 56.287 0.009 0.000 1.029 5 K CB -0.262 32.242 32.500 0.008 0.000 0.902 5 K HN 0.448 nan 8.250 nan 0.000 0.481 6 D N 0.113 120.529 120.400 0.027 0.000 3.059 6 D HA -0.215 4.423 4.640 -0.003 0.000 0.213 6 D C -0.338 175.973 176.300 0.018 0.000 1.144 6 D CA 1.511 55.536 54.000 0.042 0.000 0.975 6 D CB -1.380 39.437 40.800 0.028 0.000 1.125 6 D HN 0.710 nan 8.370 nan 0.000 0.412 7 A N 0.306 123.112 122.820 -0.023 0.000 2.371 7 A HA 0.514 4.833 4.320 -0.003 0.000 0.257 7 A C 0.725 178.190 177.584 -0.199 0.000 1.089 7 A CA -0.262 51.733 52.037 -0.069 0.000 0.794 7 A CB 0.459 19.425 19.000 -0.057 0.000 1.029 7 A HN 0.238 nan 8.150 nan 0.000 0.488 8 I N 3.832 124.265 120.570 -0.228 0.000 2.379 8 I HA 0.203 4.372 4.170 -0.003 0.000 0.290 8 I C -1.629 174.330 176.117 -0.265 0.000 1.063 8 I CA -1.372 59.670 61.300 -0.430 0.000 1.351 8 I CB 0.822 38.699 38.000 -0.206 0.000 1.410 8 I HN 0.534 nan 8.210 nan 0.000 0.505 9 P HA 0.135 nan 4.420 nan 0.000 0.278 9 P C -0.390 176.976 177.300 0.111 0.000 1.238 9 P CA -0.434 62.640 63.100 -0.042 0.000 0.794 9 P CB 1.068 32.769 31.700 0.001 0.000 0.955 10 S N 2.017 117.764 115.700 0.079 0.000 2.579 10 S HA 0.050 4.518 4.470 -0.003 0.000 0.275 10 S C 1.526 176.157 174.600 0.050 0.000 1.345 10 S CA -0.705 57.550 58.200 0.093 0.000 1.031 10 S CB 0.193 63.411 63.200 0.030 0.000 0.892 10 S HN 0.492 nan 8.310 nan 0.000 0.529 11 L N 1.903 123.081 121.223 -0.075 0.000 2.043 11 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 11 L C 2.947 179.687 176.870 -0.216 0.000 1.075 11 L CA 2.205 56.788 54.840 -0.429 0.000 0.752 11 L CB -0.800 41.043 42.059 -0.361 0.000 0.891 11 L HN 1.040 nan 8.230 nan 0.000 0.432 12 S N -0.913 114.726 115.700 -0.102 0.000 2.423 12 S HA -0.176 4.292 4.470 -0.003 0.000 0.231 12 S C 1.726 176.300 174.600 -0.043 0.000 1.014 12 S CA 1.000 59.162 58.200 -0.063 0.000 0.965 12 S CB -0.205 62.973 63.200 -0.036 0.000 0.785 12 S HN 0.429 nan 8.310 nan 0.000 0.495 13 E N 0.370 120.552 120.200 -0.029 0.000 2.204 13 E HA -0.026 4.323 4.350 -0.003 0.000 0.194 13 E C 1.801 178.398 176.600 -0.004 0.000 0.989 13 E CA 0.817 57.209 56.400 -0.013 0.000 0.824 13 E CB -0.506 29.195 29.700 0.003 0.000 0.756 13 E HN 0.623 nan 8.360 nan 0.000 0.477 14 C N 0.915 120.203 119.300 -0.020 0.000 2.697 14 C HA 0.162 4.621 4.460 -0.003 0.000 0.267 14 C C 1.052 176.036 174.990 -0.009 0.000 1.278 14 C CA -0.392 58.633 59.018 0.011 0.000 1.708 14 C CB -0.742 27.012 27.740 0.023 0.000 1.860 14 C HN 0.275 nan 8.230 nan 0.000 0.589 15 Q N -0.080 119.701 119.800 -0.033 0.000 2.259 15 Q HA 0.259 4.597 4.340 -0.003 0.000 0.246 15 Q C -0.069 175.942 176.000 0.018 0.000 0.920 15 Q CA -0.193 55.600 55.803 -0.015 0.000 0.895 15 Q CB 1.224 29.945 28.738 -0.028 0.000 1.220 15 Q HN 0.461 nan 8.270 nan 0.000 0.439 16 C N 2.003 121.324 119.300 0.036 0.000 2.629 16 C HA 0.287 4.745 4.460 -0.003 0.000 0.410 16 C C 1.729 176.777 174.990 0.096 0.000 1.339 16 C CA -0.131 58.929 59.018 0.069 0.000 1.810 16 C CB -0.717 27.059 27.740 0.062 0.000 2.549 16 C HN 1.025 nan 8.230 nan 0.000 0.589 17 G N 4.588 113.492 108.800 0.173 0.000 2.776 17 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.209 17 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.209 17 G C 1.061 176.085 174.900 0.206 0.000 1.145 17 G CA 0.591 45.829 45.100 0.229 0.000 0.791 17 G HN 0.847 nan 8.290 nan 0.000 0.530 18 I N 0.067 120.724 120.570 0.144 0.000 2.556 18 I HA -0.013 4.155 4.170 -0.003 0.000 0.251 18 I C 2.425 178.544 176.117 0.004 0.000 1.105 18 I CA 0.788 62.094 61.300 0.011 0.000 1.436 18 I CB 0.214 38.187 38.000 -0.045 0.000 1.139 18 I HN 0.327 nan 8.210 nan 0.000 0.438 19 C N -1.087 118.226 119.300 0.022 0.000 3.183 19 C HA 0.369 4.827 4.460 -0.003 0.000 0.285 19 C C 1.422 176.419 174.990 0.012 0.000 1.313 19 C CA -0.579 58.444 59.018 0.008 0.000 1.711 19 C CB 0.749 28.494 27.740 0.009 0.000 2.135 19 C HN 0.547 nan 8.230 nan 0.000 0.651 20 M N -0.176 119.436 119.600 0.021 0.000 2.871 20 M HA -0.135 4.343 4.480 -0.003 0.000 0.174 20 M C -0.100 176.204 176.300 0.007 0.000 0.655 20 M CA 1.223 56.531 55.300 0.013 0.000 0.654 20 M CB -2.467 30.136 32.600 0.005 0.000 2.369 20 M HN 0.604 nan 8.290 nan 0.000 0.306 21 E N 0.292 120.500 120.200 0.013 0.000 2.374 21 E HA 0.408 4.756 4.350 -0.003 0.000 0.260 21 E C 0.386 176.995 176.600 0.014 0.000 1.101 21 E CA -0.831 55.577 56.400 0.013 0.000 0.907 21 E CB 0.872 30.584 29.700 0.020 0.000 1.014 21 E HN 0.408 nan 8.360 nan 0.000 0.427 22 I N 1.790 122.369 120.570 0.016 0.000 2.996 22 I HA -0.223 3.945 4.170 -0.003 0.000 0.311 22 I C -0.174 175.979 176.117 0.060 0.000 1.219 22 I CA 0.059 61.379 61.300 0.034 0.000 1.452 22 I CB 0.227 38.268 38.000 0.067 0.000 1.319 22 I HN 0.253 nan 8.210 nan 0.000 0.564 23 L N 8.550 129.816 121.223 0.072 0.000 2.534 23 L HA 0.155 4.494 4.340 -0.003 0.000 0.271 23 L C -0.262 176.620 176.870 0.020 0.000 1.178 23 L CA 0.536 55.403 54.840 0.045 0.000 0.907 23 L CB 0.188 42.290 42.059 0.072 0.000 1.164 23 L HN 0.346 nan 8.230 nan 0.000 0.482 24 V N 4.830 124.652 119.914 -0.152 0.000 2.459 24 V HA 0.290 4.409 4.120 -0.003 0.000 0.295 24 V C 0.284 175.873 176.094 -0.841 0.000 1.029 24 V CA -0.916 61.104 62.300 -0.466 0.000 0.874 24 V CB 1.443 33.175 31.823 -0.151 0.000 0.985 24 V HN 0.836 nan 8.190 nan 0.000 0.438 25 E N 3.362 122.423 120.200 -1.897 0.000 2.183 25 E HA -0.159 4.189 4.350 -0.003 0.000 0.196 25 E C -2.316 173.886 176.600 -0.664 0.000 1.364 25 E CA -0.126 55.440 56.400 -1.391 0.000 0.700 25 E CB -0.772 28.492 29.700 -0.726 0.000 1.106 25 E HN 0.489 nan 8.360 nan 0.000 0.347 26 P HA -0.013 nan 4.420 nan 0.000 0.265 26 P C -0.134 177.070 177.300 -0.159 0.000 1.193 26 P CA 0.229 63.209 63.100 -0.200 0.000 0.765 26 P CB 0.918 32.587 31.700 -0.053 0.000 0.823 27 V N 4.399 124.233 119.914 -0.133 0.000 2.370 27 V HA 0.244 4.362 4.120 -0.003 0.000 0.283 27 V C 0.518 176.554 176.094 -0.098 0.000 1.023 27 V CA -0.069 62.135 62.300 -0.159 0.000 0.857 27 V CB 1.386 32.984 31.823 -0.376 0.000 0.985 27 V HN 0.498 nan 8.190 nan 0.000 0.443 28 T N 6.891 121.398 114.554 -0.079 0.000 2.756 28 T HA 0.552 4.901 4.350 -0.003 0.000 0.290 28 T C 0.063 174.609 174.700 -0.258 0.000 0.985 28 T CA -0.266 61.768 62.100 -0.111 0.000 0.955 28 T CB 0.629 69.458 68.868 -0.066 0.000 0.930 28 T HN 0.325 nan 8.240 nan 0.000 0.451 29 L N 5.326 126.322 121.223 -0.378 0.000 2.466 29 L HA 0.273 4.611 4.340 -0.003 0.000 0.257 29 L C -0.813 175.702 176.870 -0.591 0.000 1.189 29 L CA -1.971 52.424 54.840 -0.741 0.000 0.813 29 L CB 0.558 42.373 42.059 -0.408 0.000 1.118 29 L HN 0.396 nan 8.230 nan 0.000 0.471 30 P HA -0.050 nan 4.420 nan 0.000 0.233 30 P C 1.188 178.353 177.300 -0.226 0.000 1.167 30 P CA 0.637 63.520 63.100 -0.361 0.000 0.770 30 P CB -0.119 31.408 31.700 -0.287 0.000 0.837 31 C N -1.957 117.204 119.300 -0.232 0.000 2.511 31 C HA 0.251 4.710 4.460 -0.003 0.000 0.277 31 C C 1.029 175.787 174.990 -0.387 0.000 1.451 31 C CA -0.248 58.643 59.018 -0.211 0.000 1.735 31 C CB -2.701 24.989 27.740 -0.084 0.000 1.704 31 C HN 0.215 nan 8.230 nan 0.000 0.571 32 N N -1.611 116.889 118.700 -0.333 0.000 2.850 32 N HA -0.185 4.553 4.740 -0.003 0.000 0.249 32 N C -0.554 174.702 175.510 -0.424 0.000 1.060 32 N CA 1.020 53.870 53.050 -0.335 0.000 0.825 32 N CB -1.847 36.470 38.487 -0.284 0.000 1.132 32 N HN 0.827 nan 8.380 nan 0.000 0.564 33 H N -0.423 118.544 119.070 -0.172 0.000 2.487 33 H HA 0.500 5.053 4.556 -0.005 0.000 0.333 33 H C 0.108 175.328 175.328 -0.180 0.000 1.114 33 H CA 0.103 55.998 56.048 -0.255 0.000 1.310 33 H CB 1.206 30.836 29.762 -0.220 0.000 1.462 33 H HN -0.083 nan 8.280 nan 0.000 0.516 34 T N 3.914 118.411 114.554 -0.094 0.000 2.885 34 T HA 0.543 4.891 4.350 -0.003 0.000 0.285 34 T C -0.710 174.047 174.700 0.095 0.000 1.019 34 T CA -0.905 61.183 62.100 -0.019 0.000 1.010 34 T CB 0.810 69.648 68.868 -0.049 0.000 1.022 34 T HN 0.508 nan 8.240 nan 0.000 0.466 35 L N -0.230 121.076 121.223 0.138 0.000 2.479 35 L HA 0.870 5.208 4.340 -0.003 0.000 0.255 35 L C -0.075 176.845 176.870 0.084 0.000 1.026 35 L CA -1.408 53.541 54.840 0.183 0.000 0.842 35 L CB 1.133 43.369 42.059 0.296 0.000 1.444 35 L HN 0.809 nan 8.230 nan 0.000 0.409 36 C N -0.017 119.319 119.300 0.061 0.000 2.656 36 C HA 0.345 4.804 4.460 -0.003 0.000 0.391 36 C C 1.801 176.803 174.990 0.019 0.000 1.300 36 C CA -0.061 58.948 59.018 -0.014 0.000 2.302 36 C CB 0.779 28.505 27.740 -0.023 0.000 2.655 36 C HN 1.106 nan 8.230 nan 0.000 0.656 37 K N 1.860 122.226 120.400 -0.057 0.000 2.032 37 K HA -0.072 4.247 4.320 -0.003 0.000 0.209 37 K C -0.777 175.886 176.600 0.105 0.000 1.048 37 K CA 2.279 58.577 56.287 0.019 0.000 0.927 37 K CB -1.297 31.154 32.500 -0.081 0.000 0.712 37 K HN 0.621 nan 8.250 nan 0.000 0.441 38 P HA -0.182 nan 4.420 nan 0.000 0.215 38 P C 1.042 178.378 177.300 0.060 0.000 1.157 38 P CA 1.399 64.527 63.100 0.047 0.000 0.874 38 P CB -0.078 31.633 31.700 0.018 0.000 0.790 39 C N -2.197 117.141 119.300 0.064 0.000 2.425 39 C HA -0.137 4.322 4.460 -0.003 0.000 0.277 39 C C 2.510 177.551 174.990 0.085 0.000 1.280 39 C CA 0.419 59.470 59.018 0.056 0.000 1.744 39 C CB -2.097 25.675 27.740 0.054 0.000 1.989 39 C HN 0.211 nan 8.230 nan 0.000 0.491 40 F N 1.676 121.629 119.950 0.005 0.000 2.134 40 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 40 F C 2.445 178.259 175.800 0.024 0.000 1.097 40 F CA 1.892 59.908 58.000 0.026 0.000 1.264 40 F CB -0.563 38.468 39.000 0.051 0.000 1.001 40 F HN 0.298 nan 8.300 nan 0.000 0.479 41 Q N -0.348 119.475 119.800 0.038 0.000 2.079 41 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 41 Q C 2.370 178.289 176.000 -0.134 0.000 0.974 41 Q CA 1.959 57.719 55.803 -0.071 0.000 0.840 41 Q CB -0.276 28.494 28.738 0.053 0.000 0.898 41 Q HN 0.349 nan 8.270 nan 0.000 0.430 42 S N 0.083 115.734 115.700 -0.081 0.000 2.377 42 S HA -0.091 4.378 4.470 -0.003 0.000 0.223 42 S C 2.091 176.624 174.600 -0.110 0.000 1.030 42 S CA 1.554 59.706 58.200 -0.080 0.000 0.970 42 S CB -0.174 62.997 63.200 -0.048 0.000 0.830 42 S HN 0.612 nan 8.310 nan 0.000 0.473 43 T N -1.528 112.951 114.554 -0.125 0.000 3.060 43 T HA 0.323 4.671 4.350 -0.003 0.000 0.249 43 T C 1.219 175.816 174.700 -0.172 0.000 1.079 43 T CA 0.149 62.170 62.100 -0.132 0.000 1.013 43 T CB 0.251 69.043 68.868 -0.125 0.000 0.975 43 T HN 0.170 nan 8.240 nan 0.000 0.518 44 V N 0.343 120.093 119.914 -0.273 0.000 3.278 44 V HA 0.268 4.386 4.120 -0.003 0.000 0.215 44 V C 2.389 178.246 176.094 -0.395 0.000 1.287 44 V CA 0.519 62.611 62.300 -0.348 0.000 1.302 44 V CB 0.338 31.878 31.823 -0.472 0.000 1.228 44 V HN 0.383 nan 8.190 nan 0.000 0.523 45 E N 0.359 120.183 120.200 -0.626 0.000 2.106 45 E HA -0.186 4.163 4.350 -0.003 0.000 0.192 45 E C 1.837 178.317 176.600 -0.199 0.000 0.984 45 E CA 1.095 57.233 56.400 -0.438 0.000 0.806 45 E CB 0.183 29.594 29.700 -0.481 0.000 0.750 45 E HN 0.188 nan 8.360 nan 0.000 0.458 46 K N -0.483 119.809 120.400 -0.179 0.000 2.372 46 K HA 0.236 4.554 4.320 -0.003 0.000 0.200 46 K C 0.116 176.661 176.600 -0.091 0.000 1.022 46 K CA 0.323 56.548 56.287 -0.103 0.000 1.125 46 K CB 1.098 33.552 32.500 -0.077 0.000 0.855 46 K HN 0.186 nan 8.250 nan 0.000 0.524 47 A N 0.269 123.023 122.820 -0.111 0.000 3.324 47 A HA 0.169 4.487 4.320 -0.003 0.000 0.196 47 A C 0.924 178.464 177.584 -0.073 0.000 1.506 47 A CA 0.339 52.325 52.037 -0.086 0.000 1.687 47 A CB -0.281 18.663 19.000 -0.094 0.000 1.570 47 A HN 0.105 nan 8.150 nan 0.000 0.533 48 S N -0.656 115.002 115.700 -0.070 0.000 2.582 48 S HA 0.422 4.890 4.470 -0.003 0.000 0.234 48 S C 0.150 174.728 174.600 -0.036 0.000 0.961 48 S CA 0.335 58.507 58.200 -0.047 0.000 0.953 48 S CB -0.611 62.567 63.200 -0.037 0.000 0.800 48 S HN 0.922 nan 8.310 nan 0.000 0.471 49 L N 0.000 121.191 121.223 -0.054 0.000 3.634 49 L HA -0.194 4.144 4.340 -0.003 0.000 0.423 49 L C -0.528 176.352 176.870 0.016 0.000 1.253 49 L CA -0.320 54.510 54.840 -0.016 0.000 0.885 49 L CB -2.582 39.491 42.059 0.023 0.000 1.789 49 L HN 0.577 nan 8.230 nan 0.000 0.904 50 C N -1.148 118.147 119.300 -0.009 0.000 2.707 50 C HA 0.520 4.978 4.460 -0.003 0.000 0.313 50 C C 0.918 175.906 174.990 -0.005 0.000 1.209 50 C CA -1.325 57.693 59.018 0.000 0.000 1.635 50 C CB 1.715 29.444 27.740 -0.017 0.000 2.206 50 C HN 0.623 nan 8.230 nan 0.000 0.485 51 C N 4.785 124.096 119.300 0.019 0.000 2.590 51 C HA 0.160 4.619 4.460 -0.003 0.000 0.411 51 C C -0.740 174.226 174.990 -0.039 0.000 1.420 51 C CA -0.582 58.465 59.018 0.049 0.000 1.643 51 C CB -0.249 27.565 27.740 0.123 0.000 2.528 51 C HN 0.801 nan 8.230 nan 0.000 0.606 52 P HA 0.010 nan 4.420 nan 0.000 0.234 52 P C 0.718 177.714 177.300 -0.506 0.000 1.167 52 P CA 1.338 64.229 63.100 -0.347 0.000 0.763 52 P CB -0.113 31.292 31.700 -0.491 0.000 0.835 53 F N -0.272 119.563 119.950 -0.191 0.000 2.374 53 F HA 0.057 4.583 4.527 -0.001 0.000 0.291 53 F C 2.219 177.837 175.800 -0.302 0.000 1.084 53 F CA 0.733 58.528 58.000 -0.342 0.000 1.413 53 F CB -0.736 37.834 39.000 -0.717 0.000 1.099 53 F HN 0.059 nan 8.300 nan 0.000 0.534 54 C N -2.323 116.962 119.300 -0.026 0.000 3.785 54 C HA 0.504 4.962 4.460 -0.003 0.000 0.312 54 C C 1.012 176.017 174.990 0.024 0.000 1.566 54 C CA -0.724 58.307 59.018 0.022 0.000 1.837 54 C CB 0.380 28.203 27.740 0.138 0.000 2.826 54 C HN 0.448 nan 8.230 nan 0.000 0.667 55 R N 0.037 120.540 120.500 0.005 0.000 3.963 55 R HA -0.189 4.150 4.340 -0.003 0.000 0.394 55 R C 0.233 176.542 176.300 0.014 0.000 1.131 55 R CA 1.412 57.510 56.100 -0.004 0.000 1.059 55 R CB -2.333 27.959 30.300 -0.013 0.000 1.614 55 R HN 0.832 nan 8.270 nan 0.000 0.546 56 R N 2.311 122.831 120.500 0.033 0.000 2.537 56 R HA 0.052 4.390 4.340 -0.003 0.000 0.281 56 R C 0.213 176.526 176.300 0.021 0.000 0.988 56 R CA 0.061 56.177 56.100 0.026 0.000 1.077 56 R CB 0.446 30.763 30.300 0.029 0.000 0.932 56 R HN 0.064 nan 8.270 nan 0.000 0.409 57 R N 3.203 123.719 120.500 0.027 0.000 2.489 57 R HA 0.132 4.470 4.340 -0.003 0.000 0.287 57 R C -0.561 175.780 176.300 0.068 0.000 1.053 57 R CA 0.292 56.418 56.100 0.043 0.000 1.036 57 R CB 0.632 30.959 30.300 0.044 0.000 0.966 57 R HN 0.536 nan 8.270 nan 0.000 0.432 58 V N 3.826 123.805 119.914 0.107 0.000 3.172 58 V HA 0.015 4.133 4.120 -0.003 0.000 0.343 58 V C 1.104 177.384 176.094 0.309 0.000 1.429 58 V CA 0.791 63.212 62.300 0.201 0.000 1.149 58 V CB 0.372 32.267 31.823 0.121 0.000 1.106 58 V HN 0.983 nan 8.190 nan 0.000 0.526 59 S N -0.321 115.501 115.700 0.204 0.000 2.355 59 S HA -0.144 4.324 4.470 -0.003 0.000 0.222 59 S C 2.009 176.731 174.600 0.204 0.000 1.031 59 S CA 1.671 59.979 58.200 0.180 0.000 0.993 59 S CB -0.240 63.024 63.200 0.106 0.000 0.859 59 S HN 0.483 nan 8.310 nan 0.000 0.453 60 S N 0.750 116.566 115.700 0.194 0.000 2.368 60 S HA -0.051 4.418 4.470 -0.003 0.000 0.224 60 S C 1.266 176.013 174.600 0.245 0.000 1.029 60 S CA 0.973 59.279 58.200 0.178 0.000 0.988 60 S CB -0.687 62.594 63.200 0.134 0.000 0.838 60 S HN 0.759 nan 8.310 nan 0.000 0.462 61 W N 2.637 124.012 121.300 0.124 0.000 2.321 61 W HA -0.211 4.449 4.660 0.000 0.000 0.306 61 W C 2.175 178.879 176.519 0.308 0.000 1.217 61 W CA 1.927 59.389 57.345 0.194 0.000 1.257 61 W CB -0.772 28.793 29.460 0.174 0.000 1.145 61 W HN 0.162 nan 8.180 nan 0.000 0.509 62 T N 0.664 115.535 114.554 0.529 0.000 2.777 62 T HA -0.162 4.186 4.350 -0.003 0.000 0.266 62 T C 1.735 176.530 174.700 0.158 0.000 1.040 62 T CA 1.676 64.016 62.100 0.400 0.000 1.141 62 T CB -0.293 68.882 68.868 0.513 0.000 0.868 62 T HN 0.193 nan 8.240 nan 0.000 0.444 63 R N -0.108 120.475 120.500 0.138 0.000 2.083 63 R HA -0.105 4.233 4.340 -0.003 0.000 0.237 63 R C 2.295 178.590 176.300 -0.009 0.000 1.137 63 R CA 1.531 57.668 56.100 0.063 0.000 0.951 63 R CB -0.641 29.698 30.300 0.065 0.000 0.851 63 R HN 0.446 nan 8.270 nan 0.000 0.434 64 Y N 1.134 121.330 120.300 -0.173 0.000 2.081 64 Y HA -0.299 4.250 4.550 -0.002 0.000 0.280 64 Y C 2.379 178.008 175.900 -0.451 0.000 1.163 64 Y CA 1.831 59.731 58.100 -0.332 0.000 1.135 64 Y CB -0.170 38.018 38.460 -0.452 0.000 0.970 64 Y HN 0.145 nan 8.280 nan 0.000 0.498 65 H N -1.717 117.218 119.070 -0.224 0.000 2.512 65 H HA -0.015 4.539 4.556 -0.003 0.000 0.279 65 H C 2.102 177.282 175.328 -0.246 0.000 0.999 65 H CA 1.450 57.294 56.048 -0.339 0.000 1.283 65 H CB -0.186 29.172 29.762 -0.673 0.000 1.421 65 H HN 0.375 nan 8.280 nan 0.000 0.554 66 T N 0.605 115.116 114.554 -0.072 0.000 2.777 66 T HA -0.070 4.278 4.350 -0.003 0.000 0.266 66 T C 2.139 176.797 174.700 -0.070 0.000 1.040 66 T CA 0.666 62.751 62.100 -0.026 0.000 1.141 66 T CB 0.133 69.019 68.868 0.029 0.000 0.868 66 T HN 0.304 nan 8.240 nan 0.000 0.444 67 R N 0.577 121.002 120.500 -0.125 0.000 2.148 67 R HA 0.083 4.422 4.340 -0.003 0.000 0.227 67 R C 1.900 178.092 176.300 -0.180 0.000 1.103 67 R CA 0.976 56.986 56.100 -0.150 0.000 0.983 67 R CB 0.004 30.187 30.300 -0.195 0.000 0.874 67 R HN 0.241 nan 8.270 nan 0.000 0.451 68 R N -0.056 120.303 120.500 -0.234 0.000 2.393 68 R HA 0.130 4.468 4.340 -0.003 0.000 0.244 68 R C -0.329 175.908 176.300 -0.105 0.000 0.920 68 R CA -0.087 55.888 56.100 -0.208 0.000 1.076 68 R CB 0.092 30.199 30.300 -0.321 0.000 1.119 68 R HN 0.280 nan 8.270 nan 0.000 0.524 69 N N 0.531 119.185 118.700 -0.077 0.000 2.707 69 N HA -0.197 4.541 4.740 -0.003 0.000 0.253 69 N C -0.617 174.881 175.510 -0.021 0.000 0.998 69 N CA 0.783 53.810 53.050 -0.038 0.000 0.751 69 N CB -0.690 37.783 38.487 -0.024 0.000 0.920 69 N HN 0.254 nan 8.380 nan 0.000 0.539 70 S N -1.781 113.916 115.700 -0.005 0.000 2.751 70 S HA 0.277 4.745 4.470 -0.003 0.000 0.247 70 S C 0.927 175.481 174.600 -0.078 0.000 1.103 70 S CA -0.708 57.508 58.200 0.027 0.000 1.090 70 S CB 0.529 63.814 63.200 0.140 0.000 0.928 70 S HN 0.086 nan 8.310 nan 0.000 0.502 71 L N 1.449 122.594 121.223 -0.129 0.000 2.093 71 L HA 0.197 4.536 4.340 -0.003 0.000 0.208 71 L C 0.880 177.646 176.870 -0.173 0.000 1.085 71 L CA 0.948 55.643 54.840 -0.241 0.000 0.755 71 L CB -0.788 41.127 42.059 -0.239 0.000 0.904 71 L HN 0.352 nan 8.230 nan 0.000 0.435 72 V N 1.225 121.066 119.914 -0.122 0.000 2.555 72 V HA 0.068 4.187 4.120 -0.003 0.000 0.286 72 V C 0.609 176.683 176.094 -0.033 0.000 1.044 72 V CA -0.663 61.575 62.300 -0.105 0.000 1.026 72 V CB 0.847 32.604 31.823 -0.110 0.000 0.981 72 V HN 0.317 nan 8.190 nan 0.000 0.480 73 N N 4.578 123.269 118.700 -0.015 0.000 2.421 73 N HA 0.070 4.808 4.740 -0.003 0.000 0.260 73 N C 0.662 176.238 175.510 0.110 0.000 1.173 73 N CA 0.182 53.254 53.050 0.038 0.000 0.960 73 N CB 1.331 39.835 38.487 0.027 0.000 1.273 73 N HN 0.420 nan 8.380 nan 0.000 0.497 74 V N 3.746 123.730 119.914 0.117 0.000 2.427 74 V HA -0.184 3.934 4.120 -0.003 0.000 0.248 74 V C 1.722 177.913 176.094 0.163 0.000 1.051 74 V CA 1.680 64.086 62.300 0.176 0.000 1.048 74 V CB -0.317 31.583 31.823 0.127 0.000 0.666 74 V HN 0.638 nan 8.190 nan 0.000 0.456 75 E N -0.159 120.108 120.200 0.111 0.000 2.106 75 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 75 E C 2.025 178.691 176.600 0.111 0.000 0.984 75 E CA 1.113 57.566 56.400 0.088 0.000 0.806 75 E CB -0.239 29.499 29.700 0.063 0.000 0.750 75 E HN 0.426 nan 8.360 nan 0.000 0.458 76 L N 0.314 121.616 121.223 0.131 0.000 2.056 76 L HA -0.105 4.234 4.340 -0.003 0.000 0.207 76 L C 1.915 178.945 176.870 0.267 0.000 1.078 76 L CA 1.707 56.641 54.840 0.156 0.000 0.749 76 L CB -0.500 41.630 42.059 0.119 0.000 0.901 76 L HN 0.338 nan 8.230 nan 0.000 0.433 77 W N -0.078 121.240 121.300 0.031 0.000 2.358 77 W HA -0.260 4.397 4.660 -0.004 0.000 0.303 77 W C 1.972 178.512 176.519 0.036 0.000 1.208 77 W CA 1.304 58.669 57.345 0.034 0.000 1.274 77 W CB -0.006 29.467 29.460 0.023 0.000 1.138 77 W HN 0.167 nan 8.180 nan 0.000 0.515 78 T N 1.809 116.392 114.554 0.049 0.000 2.665 78 T HA -0.284 4.065 4.350 -0.003 0.000 0.268 78 T C 1.646 176.298 174.700 -0.080 0.000 1.035 78 T CA 2.154 64.188 62.100 -0.109 0.000 1.151 78 T CB -0.572 68.269 68.868 -0.046 0.000 0.862 78 T HN 0.174 nan 8.240 nan 0.000 0.438 79 I N 0.307 120.904 120.570 0.045 0.000 2.226 79 I HA -0.120 4.048 4.170 -0.003 0.000 0.245 79 I C 2.228 178.453 176.117 0.180 0.000 1.100 79 I CA 1.174 62.551 61.300 0.127 0.000 1.374 79 I CB -0.348 37.751 38.000 0.165 0.000 1.057 79 I HN 0.228 nan 8.210 nan 0.000 0.413 80 I N 0.231 120.913 120.570 0.188 0.000 2.179 80 I HA -0.333 3.835 4.170 -0.003 0.000 0.242 80 I C 2.496 178.673 176.117 0.100 0.000 1.088 80 I CA 1.570 63.020 61.300 0.250 0.000 1.357 80 I CB -0.450 37.784 38.000 0.391 0.000 1.051 80 I HN 0.278 nan 8.210 nan 0.000 0.409 81 Q N 0.440 120.139 119.800 -0.168 0.000 2.224 81 Q HA -0.232 4.106 4.340 -0.003 0.000 0.203 81 Q C 2.177 178.048 176.000 -0.217 0.000 0.970 81 Q CA 1.233 56.860 55.803 -0.293 0.000 0.865 81 Q CB -0.100 28.274 28.738 -0.606 0.000 0.922 81 Q HN 0.396 nan 8.270 nan 0.000 0.445 82 K N -0.088 120.171 120.400 -0.236 0.000 2.057 82 K HA -0.156 4.163 4.320 -0.003 0.000 0.206 82 K C 1.655 177.982 176.600 -0.455 0.000 1.050 82 K CA 1.224 57.296 56.287 -0.358 0.000 0.935 82 K CB 0.151 32.374 32.500 -0.462 0.000 0.715 82 K HN 0.295 nan 8.250 nan 0.000 0.439 83 H N -2.058 116.902 119.070 -0.184 0.000 2.582 83 H HA 0.045 4.600 4.556 -0.002 0.000 0.269 83 H C 0.087 175.008 175.328 -0.679 0.000 0.962 83 H CA 0.667 56.474 56.048 -0.401 0.000 1.230 83 H CB 0.546 30.055 29.762 -0.423 0.000 1.445 83 H HN 0.147 nan 8.280 nan 0.000 0.528 84 Y N 0.733 121.086 120.300 0.087 0.000 2.480 84 Y HA 0.239 4.787 4.550 -0.004 0.000 0.356 84 Y C -1.780 174.136 175.900 0.027 0.000 0.922 84 Y CA -2.326 55.812 58.100 0.063 0.000 1.146 84 Y CB 0.952 39.463 38.460 0.086 0.000 1.185 84 Y HN 0.077 nan 8.280 nan 0.000 0.624 85 P HA -0.151 nan 4.420 nan 0.000 0.219 85 P C 1.657 178.985 177.300 0.047 0.000 1.150 85 P CA 1.283 64.385 63.100 0.003 0.000 0.814 85 P CB 0.474 32.141 31.700 -0.056 0.000 0.787 86 R N 0.341 120.883 120.500 0.070 0.000 2.090 86 R HA -0.100 4.238 4.340 -0.003 0.000 0.228 86 R C 2.038 178.393 176.300 0.092 0.000 1.110 86 R CA 1.216 57.357 56.100 0.069 0.000 0.973 86 R CB -0.201 30.138 30.300 0.065 0.000 0.869 86 R HN -0.014 nan 8.270 nan 0.000 0.440 87 E N 0.143 120.422 120.200 0.132 0.000 2.058 87 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 87 E C 2.054 178.733 176.600 0.132 0.000 0.997 87 E CA 1.854 58.330 56.400 0.126 0.000 0.801 87 E CB -0.502 29.283 29.700 0.141 0.000 0.746 87 E HN 0.368 nan 8.360 nan 0.000 0.450 88 C N 0.662 120.060 119.300 0.163 0.000 2.413 88 C HA -0.126 4.332 4.460 -0.003 0.000 0.276 88 C C 2.427 177.507 174.990 0.150 0.000 1.248 88 C CA 0.708 59.846 59.018 0.200 0.000 1.742 88 C CB -0.688 27.177 27.740 0.208 0.000 2.017 88 C HN 0.323 nan 8.230 nan 0.000 0.481 89 K N 0.915 121.374 120.400 0.098 0.000 2.026 89 K HA -0.038 4.280 4.320 -0.003 0.000 0.208 89 K C 1.820 178.463 176.600 0.072 0.000 1.048 89 K CA 1.194 57.526 56.287 0.075 0.000 0.929 89 K CB -0.463 32.067 32.500 0.049 0.000 0.713 89 K HN 0.439 nan 8.250 nan 0.000 0.439 90 L N 0.102 121.366 121.223 0.069 0.000 2.127 90 L HA -0.210 4.129 4.340 -0.003 0.000 0.211 90 L C 2.583 179.490 176.870 0.061 0.000 1.089 90 L CA 1.316 56.191 54.840 0.058 0.000 0.757 90 L CB -0.299 41.792 42.059 0.054 0.000 0.899 90 L HN 0.182 nan 8.230 nan 0.000 0.434 91 R N 0.101 120.647 120.500 0.077 0.000 2.062 91 R HA -0.067 4.271 4.340 -0.003 0.000 0.226 91 R C 2.394 178.737 176.300 0.072 0.000 1.125 91 R CA 1.103 57.247 56.100 0.073 0.000 0.966 91 R CB -0.242 30.110 30.300 0.087 0.000 0.861 91 R HN 0.281 nan 8.270 nan 0.000 0.433 92 A N 0.066 122.941 122.820 0.092 0.000 2.084 92 A HA -0.149 4.169 4.320 -0.003 0.000 0.221 92 A C 1.985 179.605 177.584 0.061 0.000 1.161 92 A CA 1.954 54.043 52.037 0.086 0.000 0.653 92 A CB -0.379 18.685 19.000 0.107 0.000 0.802 92 A HN 0.413 nan 8.150 nan 0.000 0.457 93 S N -1.384 114.348 115.700 0.053 0.000 2.461 93 S HA 0.390 4.858 4.470 -0.003 0.000 0.228 93 S C 1.173 175.794 174.600 0.035 0.000 1.005 93 S CA 0.754 58.978 58.200 0.041 0.000 0.942 93 S CB -0.394 62.828 63.200 0.037 0.000 0.776 93 S HN 1.727 nan 8.310 nan 0.000 0.514 105 Q N 6.896 126.386 119.800 -0.518 0.000 2.413 105 Q HA 0.365 4.704 4.340 -0.003 0.000 0.258 105 Q C -2.672 172.988 176.000 -0.565 0.000 1.037 105 Q CA -2.085 53.396 55.803 -0.538 0.000 0.764 105 Q CB 2.242 30.842 28.738 -0.229 0.000 1.217 105 Q HN 0.569 nan 8.270 nan 0.000 0.490 106 P HA -0.018 nan 4.420 nan 0.000 0.233 106 P C 0.191 177.400 177.300 -0.150 0.000 1.167 106 P CA 0.365 63.277 63.100 -0.314 0.000 0.770 106 P CB 0.419 31.986 31.700 -0.222 0.000 0.837 107 V N 0.901 120.718 119.914 -0.163 0.000 2.315 107 V HA 0.296 4.415 4.120 -0.003 0.000 0.265 107 V C 0.138 176.174 176.094 -0.097 0.000 1.019 107 V CA -0.496 61.742 62.300 -0.104 0.000 0.824 107 V CB 0.610 32.377 31.823 -0.093 0.000 1.072 107 V HN -0.156 nan 8.190 nan 0.000 0.448 108 R N 3.382 123.834 120.500 -0.080 0.000 2.565 108 R HA 0.536 4.875 4.340 -0.003 0.000 0.286 108 R C 0.276 176.538 176.300 -0.063 0.000 1.256 108 R CA 0.085 56.143 56.100 -0.071 0.000 1.238 108 R CB 0.346 30.613 30.300 -0.056 0.000 1.153 108 R HN 0.625 nan 8.270 nan 0.000 0.553 109 L N 2.071 123.251 121.223 -0.071 0.000 3.229 109 L HA 0.323 4.662 4.340 -0.003 0.000 0.286 109 L C -0.507 176.313 176.870 -0.084 0.000 1.239 109 L CA -0.100 54.699 54.840 -0.069 0.000 1.035 109 L CB 0.525 42.546 42.059 -0.063 0.000 1.408 109 L HN 0.317 nan 8.230 nan 0.000 0.593 110 L N 0.865 122.032 121.223 -0.093 0.000 2.305 110 L HA 0.419 4.757 4.340 -0.003 0.000 0.284 110 L C 0.153 176.966 176.870 -0.094 0.000 1.013 110 L CA 0.042 54.813 54.840 -0.113 0.000 0.819 110 L CB 2.135 44.105 42.059 -0.149 0.000 1.227 110 L HN 0.013 nan 8.230 nan 0.000 0.417 111 S N 5.411 121.057 115.700 -0.090 0.000 2.528 111 S HA 0.253 4.721 4.470 -0.003 0.000 0.277 111 S C 0.095 174.650 174.600 -0.075 0.000 1.297 111 S CA -0.275 57.881 58.200 -0.073 0.000 1.052 111 S CB 0.325 63.485 63.200 -0.065 0.000 0.917 111 S HN 0.707 nan 8.310 nan 0.000 0.492 112 K N 0.000 120.364 120.400 -0.061 0.000 2.780 112 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 112 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 112 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543