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 1wpl_1_T DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.660 32.600 0.101 0.000 1.302 2 P HA 0.019 nan 4.420 nan 0.000 0.219 2 P C -0.139 177.206 177.300 0.076 0.000 1.154 2 P CA 1.177 64.247 63.100 -0.051 0.000 0.826 2 P CB 0.315 31.962 31.700 -0.089 0.000 0.795 3 Y N -0.056 120.419 120.300 0.291 0.000 2.299 3 Y HA 0.410 4.960 4.550 -0.000 0.000 0.326 3 Y C 0.524 176.546 175.900 0.203 0.000 1.164 3 Y CA -0.730 57.536 58.100 0.278 0.000 1.234 3 Y CB 0.891 39.459 38.460 0.180 0.000 1.219 3 Y HN -0.172 nan 8.280 nan 0.000 0.497 4 L N 3.920 125.354 121.223 0.351 0.000 2.422 4 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 4 L C -1.665 175.282 176.870 0.129 0.000 0.984 4 L CA -0.618 54.293 54.840 0.118 0.000 0.819 4 L CB 1.883 43.832 42.059 -0.183 0.000 1.330 4 L HN 0.518 nan 8.230 nan 0.000 0.410 5 L N 5.912 127.186 121.223 0.084 0.000 2.376 5 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 5 L C -0.639 176.289 176.870 0.096 0.000 0.987 5 L CA -0.560 54.341 54.840 0.102 0.000 0.828 5 L CB 1.719 43.825 42.059 0.079 0.000 1.249 5 L HN 0.595 nan 8.230 nan 0.000 0.409 6 I N 0.690 121.353 120.570 0.154 0.000 2.892 6 I HA 0.936 5.106 4.170 -0.000 0.000 0.306 6 I C -0.290 176.004 176.117 0.296 0.000 1.078 6 I CA -0.378 61.023 61.300 0.168 0.000 1.032 6 I CB 2.436 40.489 38.000 0.089 0.000 1.229 6 I HN 0.602 nan 8.210 nan 0.000 0.435 7 S N 1.987 117.846 115.700 0.264 0.000 2.625 7 S HA 0.786 5.255 4.470 -0.000 0.000 0.271 7 S C -0.772 173.993 174.600 0.275 0.000 1.161 7 S CA -0.598 57.780 58.200 0.296 0.000 0.820 7 S CB 1.928 65.220 63.200 0.153 0.000 1.137 7 S HN 1.013 nan 8.310 nan 0.000 0.470 8 T N 0.368 115.083 114.554 0.268 0.000 2.923 8 T HA 0.502 4.851 4.350 -0.000 0.000 0.311 8 T C -1.793 172.983 174.700 0.128 0.000 1.183 8 T CA -0.431 61.793 62.100 0.206 0.000 1.020 8 T CB 1.827 70.855 68.868 0.267 0.000 1.165 8 T HN 0.738 nan 8.240 nan 0.000 0.482 9 Q N 2.893 122.747 119.800 0.090 0.000 2.214 9 Q HA 0.624 4.964 4.340 -0.000 0.000 0.251 9 Q C 1.063 177.091 176.000 0.046 0.000 0.936 9 Q CA -0.640 55.196 55.803 0.054 0.000 0.894 9 Q CB 1.937 30.698 28.738 0.039 0.000 1.252 9 Q HN 0.790 nan 8.270 nan 0.000 0.448 10 I N -1.075 119.512 120.570 0.029 0.000 4.753 10 I HA -0.461 3.709 4.170 -0.000 0.000 0.045 10 I C 0.390 176.526 176.117 0.031 0.000 0.629 10 I CA 1.634 62.948 61.300 0.023 0.000 0.624 10 I CB -0.612 37.400 38.000 0.020 0.000 0.598 10 I HN 0.587 nan 8.210 nan 0.000 0.156 11 R N 1.341 121.867 120.500 0.043 0.000 2.599 11 R HA 0.459 4.799 4.340 -0.000 0.000 0.295 11 R C 0.609 176.956 176.300 0.077 0.000 0.963 11 R CA -0.301 55.829 56.100 0.051 0.000 0.883 11 R CB 1.664 31.988 30.300 0.040 0.000 1.171 11 R HN 0.532 nan 8.270 nan 0.000 0.450 12 M N 1.008 120.666 119.600 0.095 0.000 2.388 12 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 12 M C 0.837 177.198 176.300 0.101 0.000 1.088 12 M CA 1.188 56.572 55.300 0.140 0.000 1.134 12 M CB 0.019 32.737 32.600 0.197 0.000 1.384 12 M HN 0.269 nan 8.290 nan 0.000 0.447 13 E N 1.852 122.095 120.200 0.072 0.000 2.461 13 E HA 0.121 4.471 4.350 -0.000 0.000 0.196 13 E C 0.176 176.801 176.600 0.042 0.000 1.129 13 E CA 0.163 56.594 56.400 0.051 0.000 0.902 13 E CB -0.330 29.395 29.700 0.040 0.000 0.963 13 E HN 0.414 nan 8.360 nan 0.000 0.503 14 V N -0.872 119.071 119.914 0.049 0.000 3.204 14 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 14 V C -0.003 176.124 176.094 0.054 0.000 1.328 14 V CA -0.316 62.010 62.300 0.043 0.000 1.035 14 V CB 1.979 33.825 31.823 0.038 0.000 1.095 14 V HN 0.210 nan 8.190 nan 0.000 0.442 15 G N 3.256 112.087 108.800 0.053 0.000 2.508 15 G HA2 0.630 4.590 3.960 -0.000 0.000 0.278 15 G HA3 0.630 4.590 3.960 -0.000 0.000 0.278 15 G C -2.460 172.483 174.900 0.071 0.000 1.389 15 G CA -0.890 44.252 45.100 0.070 0.000 1.050 15 G HN 0.709 nan 8.290 nan 0.000 0.522 16 P HA 0.291 nan 4.420 nan 0.000 0.276 16 P C -0.823 176.557 177.300 0.134 0.000 1.252 16 P CA -0.043 63.140 63.100 0.138 0.000 0.802 16 P CB 1.247 33.046 31.700 0.165 0.000 1.035 17 T N 2.024 116.669 114.554 0.151 0.000 2.786 17 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 17 T C 0.113 174.914 174.700 0.168 0.000 0.992 17 T CA -0.334 61.845 62.100 0.132 0.000 0.954 17 T CB 0.445 69.349 68.868 0.061 0.000 0.934 17 T HN 0.207 nan 8.240 nan 0.000 0.440 18 M N 3.557 123.260 119.600 0.172 0.000 2.162 18 M HA 0.239 4.719 4.480 -0.000 0.000 0.356 18 M C 0.965 177.356 176.300 0.152 0.000 1.303 18 M CA -0.388 55.026 55.300 0.191 0.000 1.116 18 M CB 0.797 33.499 32.600 0.170 0.000 1.632 18 M HN 0.515 nan 8.290 nan 0.000 0.469 19 V N 0.381 120.389 119.914 0.156 0.000 3.330 19 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 19 V C 0.348 176.496 176.094 0.090 0.000 1.481 19 V CA 0.274 62.623 62.300 0.083 0.000 1.068 19 V CB -0.299 31.534 31.823 0.017 0.000 0.935 19 V HN 0.871 nan 8.190 nan 0.000 0.453 20 G N 0.455 109.372 108.800 0.194 0.000 2.411 20 G HA2 0.435 4.395 3.960 -0.000 0.000 0.295 20 G HA3 0.435 4.395 3.960 -0.000 0.000 0.295 20 G C -1.730 173.377 174.900 0.345 0.000 1.542 20 G CA 0.004 45.241 45.100 0.228 0.000 0.814 20 G HN 0.351 nan 8.290 nan 0.000 0.557 21 D N -0.673 119.886 120.400 0.265 0.000 2.564 21 D HA 0.290 4.929 4.640 -0.000 0.000 0.273 21 D C 0.688 177.136 176.300 0.248 0.000 1.192 21 D CA -0.449 53.667 54.000 0.194 0.000 1.080 21 D CB 1.661 42.502 40.800 0.068 0.000 1.160 21 D HN 0.447 nan 8.370 nan 0.000 0.607 22 E N -0.762 119.473 120.200 0.057 0.000 2.118 22 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 22 E C 1.017 177.588 176.600 -0.049 0.000 0.992 22 E CA 1.099 57.462 56.400 -0.062 0.000 0.804 22 E CB -0.164 29.361 29.700 -0.290 0.000 0.741 22 E HN 0.421 nan 8.360 nan 0.000 0.458 23 H N 0.176 119.343 119.070 0.161 0.000 2.610 23 H HA 0.274 4.830 4.556 -0.000 0.000 0.302 23 H C 0.087 175.473 175.328 0.097 0.000 1.063 23 H CA -0.097 56.020 56.048 0.114 0.000 1.159 23 H CB 0.002 29.812 29.762 0.080 0.000 1.427 23 H HN -0.093 nan 8.280 nan 0.000 0.553 24 S N 1.007 116.819 115.700 0.187 0.000 2.603 24 S HA -0.037 4.433 4.470 -0.000 0.000 0.268 24 S C 0.542 175.118 174.600 -0.039 0.000 1.317 24 S CA -0.650 57.577 58.200 0.045 0.000 1.012 24 S CB 1.311 64.473 63.200 -0.064 0.000 0.926 24 S HN 0.370 nan 8.310 nan 0.000 0.539 25 D N 2.087 122.453 120.400 -0.057 0.000 2.402 25 D HA 0.048 4.688 4.640 -0.000 0.000 0.268 25 D C -1.639 174.575 176.300 -0.142 0.000 1.294 25 D CA -1.481 52.486 54.000 -0.055 0.000 0.945 25 D CB 0.811 41.599 40.800 -0.019 0.000 1.112 25 D HN 0.093 nan 8.370 nan 0.000 0.517 26 P HA -0.163 nan 4.420 nan 0.000 0.216 26 P C 1.153 178.389 177.300 -0.106 0.000 1.150 26 P CA 1.015 64.046 63.100 -0.114 0.000 0.843 26 P CB 0.273 31.962 31.700 -0.018 0.000 0.787 27 E N -0.696 119.465 120.200 -0.065 0.000 2.072 27 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 27 E C 1.864 178.427 176.600 -0.062 0.000 0.985 27 E CA 0.734 57.106 56.400 -0.047 0.000 0.801 27 E CB -0.547 29.140 29.700 -0.023 0.000 0.750 27 E HN 0.005 nan 8.360 nan 0.000 0.452 28 L N 0.662 121.843 121.223 -0.070 0.000 2.046 28 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 28 L C 2.164 178.953 176.870 -0.135 0.000 1.077 28 L CA 1.626 56.423 54.840 -0.072 0.000 0.747 28 L CB -0.383 41.644 42.059 -0.053 0.000 0.896 28 L HN 0.227 nan 8.230 nan 0.000 0.432 29 M N -0.843 118.620 119.600 -0.228 0.000 2.117 29 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 29 M C 2.299 178.505 176.300 -0.156 0.000 1.065 29 M CA 1.745 56.866 55.300 -0.299 0.000 1.114 29 M CB -1.362 30.821 32.600 -0.694 0.000 1.361 29 M HN 0.521 nan 8.290 nan 0.000 0.408 30 Q N 0.322 120.054 119.800 -0.114 0.000 2.079 30 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 30 Q C 1.956 177.925 176.000 -0.053 0.000 0.974 30 Q CA 1.430 57.197 55.803 -0.060 0.000 0.840 30 Q CB 0.029 28.743 28.738 -0.040 0.000 0.898 30 Q HN 0.589 nan 8.270 nan 0.000 0.430 31 Q N -0.004 119.763 119.800 -0.054 0.000 2.181 31 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 31 Q C 2.015 177.986 176.000 -0.048 0.000 0.980 31 Q CA 1.181 56.960 55.803 -0.041 0.000 0.862 31 Q CB -0.000 28.720 28.738 -0.029 0.000 0.905 31 Q HN 0.418 nan 8.270 nan 0.000 0.429 32 L N -1.025 120.158 121.223 -0.066 0.000 2.492 32 L HA 0.082 4.421 4.340 -0.000 0.000 0.223 32 L C 1.160 177.991 176.870 -0.065 0.000 1.132 32 L CA 0.465 55.263 54.840 -0.070 0.000 0.850 32 L CB -0.093 41.912 42.059 -0.090 0.000 0.966 32 L HN 0.423 nan 8.230 nan 0.000 0.454 33 G N 0.306 109.068 108.800 -0.062 0.000 2.149 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 33 G C 0.266 175.112 174.900 -0.090 0.000 1.018 33 G CA 0.030 45.093 45.100 -0.062 0.000 0.728 33 G HN 0.491 nan 8.290 nan 0.000 0.508 34 A N -0.294 122.478 122.820 -0.081 0.000 2.340 34 A HA 0.839 5.159 4.320 -0.000 0.000 0.268 34 A C 0.691 178.242 177.584 -0.055 0.000 1.100 34 A CA 0.703 52.682 52.037 -0.097 0.000 0.803 34 A CB 0.836 19.836 19.000 -0.001 0.000 1.043 34 A HN 1.058 nan 8.150 nan 0.000 0.488 35 S N 0.384 115.943 115.700 -0.235 0.000 2.621 35 S HA 0.523 4.993 4.470 -0.000 0.000 0.302 35 S C -0.254 174.337 174.600 -0.015 0.000 1.093 35 S CA -0.753 57.367 58.200 -0.135 0.000 1.017 35 S CB 1.455 64.503 63.200 -0.253 0.000 1.077 35 S HN 0.687 nan 8.310 nan 0.000 0.517 36 K N 1.540 121.932 120.400 -0.013 0.000 2.159 36 K HA 0.529 4.848 4.320 -0.000 0.000 0.266 36 K C -0.423 176.231 176.600 0.089 0.000 0.975 36 K CA -0.629 55.552 56.287 -0.177 0.000 0.865 36 K CB 0.688 32.949 32.500 -0.399 0.000 1.087 36 K HN 0.817 nan 8.250 nan 0.000 0.446 37 R N 1.917 122.515 120.500 0.163 0.000 2.752 37 R HA 0.421 4.760 4.340 -0.000 0.000 0.271 37 R C -1.487 174.832 176.300 0.031 0.000 1.026 37 R CA -1.179 55.015 56.100 0.157 0.000 0.901 37 R CB 1.320 31.688 30.300 0.114 0.000 1.243 37 R HN 0.517 nan 8.270 nan 0.000 0.463 38 R N 2.171 122.574 120.500 -0.163 0.000 2.472 38 R HA 0.290 4.629 4.340 -0.000 0.000 0.294 38 R C -1.188 174.910 176.300 -0.336 0.000 1.243 38 R CA -0.553 55.270 56.100 -0.462 0.000 1.023 38 R CB 1.657 31.417 30.300 -0.900 0.000 1.157 38 R HN 0.486 nan 8.270 nan 0.000 0.530 39 V N 5.024 124.749 119.914 -0.315 0.000 2.655 39 V HA 0.010 4.130 4.120 -0.000 0.000 0.300 39 V C 1.193 177.124 176.094 -0.272 0.000 1.044 39 V CA -0.214 61.932 62.300 -0.256 0.000 1.095 39 V CB 0.978 32.665 31.823 -0.226 0.000 0.952 39 V HN 0.711 nan 8.190 nan 0.000 0.485 40 L N 4.715 125.820 121.223 -0.197 0.000 2.601 40 L HA 0.292 4.632 4.340 -0.000 0.000 0.277 40 L C 1.302 178.067 176.870 -0.175 0.000 1.219 40 L CA 1.464 56.202 54.840 -0.170 0.000 0.915 40 L CB -0.010 41.978 42.059 -0.119 0.000 1.160 40 L HN 1.066 nan 8.230 nan 0.000 0.494 41 G N 3.072 111.763 108.800 -0.181 0.000 2.313 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 41 G C 0.182 174.948 174.900 -0.223 0.000 1.023 41 G CA -0.274 44.729 45.100 -0.161 0.000 0.626 41 G HN 0.582 nan 8.290 nan 0.000 0.503 42 N N 1.026 119.499 118.700 -0.378 0.000 2.479 42 N HA 0.411 5.151 4.740 -0.000 0.000 0.285 42 N C -0.303 174.833 175.510 -0.622 0.000 1.075 42 N CA -0.248 52.397 53.050 -0.675 0.000 0.967 42 N CB 0.825 38.555 38.487 -1.261 0.000 1.137 42 N HN 0.440 nan 8.380 nan 0.000 0.472 43 N N 1.342 119.780 118.700 -0.435 0.000 2.920 43 N HA 0.245 4.984 4.740 -0.000 0.000 0.310 43 N C -1.272 174.221 175.510 -0.029 0.000 1.384 43 N CA -0.358 52.581 53.050 -0.185 0.000 1.083 43 N CB -0.127 38.349 38.487 -0.018 0.000 1.389 43 N HN 0.436 nan 8.380 nan 0.000 0.521 44 F N -2.999 116.858 119.950 -0.155 0.000 2.769 44 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 44 F C -1.749 173.916 175.800 -0.226 0.000 1.146 44 F CA -1.650 56.283 58.000 -0.112 0.000 0.934 44 F CB 0.521 39.499 39.000 -0.037 0.000 1.283 44 F HN -0.201 nan 8.300 nan 0.000 0.443 45 Y N 1.005 121.432 120.300 0.210 0.000 2.403 45 Y HA 0.607 5.156 4.550 -0.000 0.000 0.323 45 Y C 0.151 176.148 175.900 0.161 0.000 1.226 45 Y CA -0.238 57.901 58.100 0.066 0.000 1.235 45 Y CB 1.583 40.002 38.460 -0.070 0.000 1.248 45 Y HN 0.720 nan 8.280 nan 0.000 0.489 46 E N 0.113 120.434 120.200 0.202 0.000 2.408 46 E HA 0.448 4.797 4.350 -0.000 0.000 0.275 46 E C -2.201 174.430 176.600 0.053 0.000 0.935 46 E CA -1.041 55.469 56.400 0.183 0.000 0.775 46 E CB 1.838 31.693 29.700 0.258 0.000 1.277 46 E HN 0.521 nan 8.360 nan 0.000 0.455 47 Y N 0.807 121.232 120.300 0.209 0.000 2.352 47 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 47 Y C -0.653 175.373 175.900 0.210 0.000 0.992 47 Y CA -0.512 57.685 58.100 0.163 0.000 1.100 47 Y CB 1.559 40.058 38.460 0.066 0.000 1.192 47 Y HN 0.575 nan 8.280 nan 0.000 0.458 48 Y N 1.036 121.444 120.300 0.179 0.000 2.644 48 Y HA 0.860 5.410 4.550 -0.000 0.000 0.338 48 Y C -1.674 174.278 175.900 0.086 0.000 1.119 48 Y CA -1.741 56.427 58.100 0.113 0.000 1.060 48 Y CB 1.066 39.574 38.460 0.080 0.000 1.294 48 Y HN 0.373 nan 8.280 nan 0.000 0.472 49 V N -0.945 118.986 119.914 0.028 0.000 3.049 49 V HA 0.509 4.629 4.120 -0.000 0.000 0.309 49 V C -0.708 175.451 176.094 0.108 0.000 1.148 49 V CA -1.008 61.251 62.300 -0.067 0.000 0.990 49 V CB 2.095 33.890 31.823 -0.047 0.000 1.039 49 V HN 0.933 nan 8.190 nan 0.000 0.430 50 N N 0.809 119.553 118.700 0.072 0.000 2.461 50 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 50 N C 0.025 175.571 175.510 0.059 0.000 1.134 50 N CA 0.272 53.386 53.050 0.107 0.000 0.878 50 N CB -0.011 38.530 38.487 0.091 0.000 0.972 50 N HN 0.774 nan 8.380 nan 0.000 0.456 51 D N 1.533 121.952 120.400 0.031 0.000 2.339 51 D HA 0.212 4.852 4.640 -0.000 0.000 0.245 51 D C -2.203 174.102 176.300 0.010 0.000 1.115 51 D CA -1.167 52.838 54.000 0.008 0.000 0.917 51 D CB 0.921 41.710 40.800 -0.019 0.000 1.192 51 D HN -0.003 nan 8.370 nan 0.000 0.428 52 P HA 0.085 nan 4.420 nan 0.000 0.274 52 P C -1.705 175.563 177.300 -0.054 0.000 1.246 52 P CA -1.005 62.095 63.100 -0.000 0.000 0.795 52 P CB 0.286 31.987 31.700 0.002 0.000 1.006 53 P HA -0.179 nan 4.420 nan 0.000 0.218 53 P C 1.484 178.579 177.300 -0.342 0.000 1.148 53 P CA 1.553 64.484 63.100 -0.281 0.000 0.822 53 P CB 0.153 31.588 31.700 -0.442 0.000 0.784 54 R N -0.130 120.245 120.500 -0.208 0.000 2.083 54 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 54 R C 2.292 178.506 176.300 -0.143 0.000 1.137 54 R CA 1.419 57.417 56.100 -0.169 0.000 0.951 54 R CB -0.545 29.711 30.300 -0.074 0.000 0.851 54 R HN 0.078 nan 8.270 nan 0.000 0.434 55 I N 0.723 121.230 120.570 -0.104 0.000 2.286 55 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 55 I C 2.345 178.400 176.117 -0.103 0.000 1.115 55 I CA 1.080 62.331 61.300 -0.081 0.000 1.392 55 I CB -0.844 37.123 38.000 -0.054 0.000 1.065 55 I HN 0.057 nan 8.210 nan 0.000 0.418 56 V N 0.697 120.528 119.914 -0.138 0.000 2.667 56 V HA -0.188 3.931 4.120 -0.000 0.000 0.252 56 V C 2.505 178.489 176.094 -0.183 0.000 1.065 56 V CA 1.039 63.249 62.300 -0.150 0.000 1.083 56 V CB -0.396 31.331 31.823 -0.161 0.000 0.692 56 V HN 0.318 nan 8.190 nan 0.000 0.468 57 L N -0.389 120.691 121.223 -0.238 0.000 2.072 57 L HA -0.123 4.216 4.340 -0.000 0.000 0.205 57 L C 2.356 179.156 176.870 -0.117 0.000 1.079 57 L CA 1.384 56.088 54.840 -0.227 0.000 0.752 57 L CB -0.621 41.252 42.059 -0.309 0.000 0.906 57 L HN 0.309 nan 8.230 nan 0.000 0.436 58 D N 0.278 120.620 120.400 -0.097 0.000 2.117 58 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 58 D C 2.176 178.453 176.300 -0.038 0.000 0.987 58 D CA 1.111 55.078 54.000 -0.054 0.000 0.829 58 D CB -0.017 40.755 40.800 -0.047 0.000 0.961 58 D HN 0.246 nan 8.370 nan 0.000 0.460 59 K N 0.227 120.596 120.400 -0.052 0.000 2.097 59 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 59 K C 2.248 178.841 176.600 -0.011 0.000 1.049 59 K CA 0.530 56.796 56.287 -0.036 0.000 0.933 59 K CB -0.110 32.358 32.500 -0.052 0.000 0.717 59 K HN 0.177 nan 8.250 nan 0.000 0.442 60 L N 0.716 121.922 121.223 -0.028 0.000 2.275 60 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 60 L C 2.464 179.433 176.870 0.165 0.000 1.119 60 L CA 0.815 55.678 54.840 0.038 0.000 0.790 60 L CB -0.291 41.704 42.059 -0.106 0.000 0.919 60 L HN 0.233 nan 8.230 nan 0.000 0.443 61 E N 0.174 120.416 120.200 0.071 0.000 2.051 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 61 E C 2.269 178.896 176.600 0.046 0.000 0.991 61 E CA 1.938 58.373 56.400 0.058 0.000 0.799 61 E CB -0.219 29.492 29.700 0.018 0.000 0.748 61 E HN 0.442 nan 8.360 nan 0.000 0.449 62 C N 0.553 119.873 119.300 0.033 0.000 2.411 62 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 62 C C 2.113 177.119 174.990 0.028 0.000 1.288 62 C CA 0.780 59.809 59.018 0.018 0.000 1.764 62 C CB -1.079 26.666 27.740 0.009 0.000 1.974 62 C HN 0.304 nan 8.230 nan 0.000 0.498 63 R N 0.481 121.033 120.500 0.086 0.000 2.449 63 R HA 0.298 4.638 4.340 -0.000 0.000 0.262 63 R C 1.287 177.583 176.300 -0.008 0.000 1.006 63 R CA 0.496 56.655 56.100 0.099 0.000 1.104 63 R CB -0.639 29.796 30.300 0.225 0.000 1.206 63 R HN 0.503 nan 8.270 nan 0.000 0.538 64 G N -0.029 108.742 108.800 -0.050 0.000 2.225 64 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 64 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 64 G C -0.286 174.394 174.900 -0.368 0.000 1.060 64 G CA -0.228 44.748 45.100 -0.206 0.000 0.833 64 G HN 0.255 nan 8.290 nan 0.000 0.498 65 F N -0.622 119.285 119.950 -0.070 0.000 2.507 65 F HA 0.790 5.317 4.527 -0.000 0.000 0.327 65 F C 0.708 176.488 175.800 -0.033 0.000 1.068 65 F CA -0.946 57.016 58.000 -0.065 0.000 0.965 65 F CB 1.787 40.760 39.000 -0.046 0.000 1.192 65 F HN 0.136 nan 8.300 nan 0.000 0.476 66 R N 1.351 121.965 120.500 0.190 0.000 2.686 66 R HA 0.645 4.985 4.340 -0.000 0.000 0.283 66 R C -1.861 174.549 176.300 0.183 0.000 0.978 66 R CA -0.733 55.451 56.100 0.140 0.000 0.897 66 R CB 1.953 32.307 30.300 0.089 0.000 1.192 66 R HN 0.530 nan 8.270 nan 0.000 0.457 67 V N 6.002 126.011 119.914 0.159 0.000 2.479 67 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 67 V C 0.833 177.040 176.094 0.189 0.000 1.031 67 V CA 0.148 62.568 62.300 0.200 0.000 1.038 67 V CB 1.104 33.057 31.823 0.217 0.000 0.981 67 V HN 0.759 nan 8.190 nan 0.000 0.478 68 L N 4.321 125.670 121.223 0.209 0.000 2.221 68 L HA 0.302 4.642 4.340 -0.000 0.000 0.202 68 L C 1.003 177.955 176.870 0.136 0.000 1.074 68 L CA 1.313 56.256 54.840 0.173 0.000 0.795 68 L CB 0.239 42.423 42.059 0.209 0.000 0.960 68 L HN 0.705 nan 8.230 nan 0.000 0.458 69 S N -0.953 114.833 115.700 0.144 0.000 2.537 69 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 69 S C -1.288 173.346 174.600 0.057 0.000 1.148 69 S CA -0.610 57.639 58.200 0.082 0.000 0.868 69 S CB 1.149 64.375 63.200 0.044 0.000 1.115 69 S HN 0.039 nan 8.310 nan 0.000 0.461 70 M N 3.321 122.895 119.600 -0.043 0.000 2.393 70 M HA 0.637 5.117 4.480 -0.000 0.000 0.299 70 M C -1.232 174.918 176.300 -0.250 0.000 1.103 70 M CA -0.068 55.073 55.300 -0.264 0.000 0.910 70 M CB 2.043 34.430 32.600 -0.356 0.000 1.659 70 M HN 0.697 nan 8.290 nan 0.000 0.445 71 T N 2.172 116.536 114.554 -0.316 0.000 2.843 71 T HA 0.804 5.154 4.350 -0.000 0.000 0.302 71 T C -1.014 173.540 174.700 -0.243 0.000 1.232 71 T CA -0.411 61.558 62.100 -0.218 0.000 1.009 71 T CB 1.895 70.683 68.868 -0.133 0.000 1.254 71 T HN 0.888 nan 8.240 nan 0.000 0.504 72 G N 0.507 109.207 108.800 -0.165 0.000 2.415 72 G HA2 0.625 4.585 3.960 -0.000 0.000 0.327 72 G HA3 0.625 4.585 3.960 -0.000 0.000 0.327 72 G C -1.269 173.575 174.900 -0.094 0.000 1.182 72 G CA -0.479 44.538 45.100 -0.140 0.000 0.924 72 G HN 0.848 nan 8.290 nan 0.000 0.470 73 V N 3.436 123.303 119.914 -0.078 0.000 2.462 73 V HA 0.715 4.835 4.120 -0.000 0.000 0.288 73 V C 0.739 176.810 176.094 -0.038 0.000 1.020 73 V CA 1.201 63.470 62.300 -0.052 0.000 0.857 73 V CB 0.525 32.320 31.823 -0.048 0.000 1.013 73 V HN 2.298 nan 8.190 nan 0.000 0.431 74 G N 6.265 115.046 108.800 -0.031 0.000 2.536 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 74 G C 0.296 175.182 174.900 -0.024 0.000 1.152 74 G CA 0.588 45.675 45.100 -0.022 0.000 0.970 74 G HN 0.886 nan 8.290 nan 0.000 0.549 75 Q N 1.143 120.933 119.800 -0.016 0.000 2.198 75 Q HA 0.276 4.615 4.340 -0.000 0.000 0.209 75 Q C 0.494 176.486 176.000 -0.013 0.000 0.848 75 Q CA 0.603 56.398 55.803 -0.013 0.000 0.974 75 Q CB 0.698 29.433 28.738 -0.004 0.000 1.115 75 Q HN 0.508 nan 8.270 nan 0.000 0.494 76 T N 1.253 115.794 114.554 -0.021 0.000 2.795 76 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 76 T C -0.569 174.090 174.700 -0.069 0.000 0.980 76 T CA -0.435 61.654 62.100 -0.019 0.000 1.012 76 T CB 1.195 70.062 68.868 -0.002 0.000 0.936 76 T HN -0.024 nan 8.240 nan 0.000 0.457 77 L N 4.870 126.039 121.223 -0.089 0.000 2.289 77 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 77 L C -0.778 175.908 176.870 -0.307 0.000 1.049 77 L CA -0.279 54.396 54.840 -0.276 0.000 0.804 77 L CB 1.203 43.071 42.059 -0.318 0.000 1.195 77 L HN 0.428 nan 8.230 nan 0.000 0.428 78 V N 3.865 123.526 119.914 -0.423 0.000 2.735 78 V HA 0.511 4.631 4.120 -0.000 0.000 0.310 78 V C -0.948 174.948 176.094 -0.329 0.000 1.061 78 V CA -0.826 61.347 62.300 -0.212 0.000 0.913 78 V CB 2.174 33.945 31.823 -0.086 0.000 1.005 78 V HN 0.649 nan 8.190 nan 0.000 0.428 79 W N 2.156 123.469 121.300 0.021 0.000 2.656 79 W HA 0.476 5.136 4.660 -0.000 0.000 0.327 79 W C -0.614 175.931 176.519 0.043 0.000 1.041 79 W CA -0.714 56.650 57.345 0.031 0.000 1.229 79 W CB 1.973 31.449 29.460 0.027 0.000 1.397 79 W HN 0.585 nan 8.180 nan 0.000 0.479 80 C N 6.164 125.624 119.300 0.266 0.000 2.251 80 C HA 0.697 5.157 4.460 -0.000 0.000 0.323 80 C C -0.253 174.911 174.990 0.289 0.000 1.241 80 C CA -0.235 58.921 59.018 0.230 0.000 1.601 80 C CB -1.287 26.546 27.740 0.155 0.000 2.251 80 C HN 0.489 nan 8.230 nan 0.000 0.488 81 L N 5.389 126.791 121.223 0.298 0.000 2.334 81 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 81 L C -0.110 177.021 176.870 0.434 0.000 1.013 81 L CA -0.260 54.770 54.840 0.317 0.000 0.816 81 L CB 1.279 43.462 42.059 0.207 0.000 1.278 81 L HN 0.684 nan 8.230 nan 0.000 0.431 82 H N 1.790 120.997 119.070 0.229 0.000 2.637 82 H HA 0.387 4.943 4.556 -0.000 0.000 0.363 82 H C -0.850 174.448 175.328 -0.049 0.000 1.131 82 H CA -0.869 55.168 56.048 -0.019 0.000 1.183 82 H CB 1.492 31.142 29.762 -0.187 0.000 1.637 82 H HN 0.248 nan 8.280 nan 0.000 0.531 83 K N 3.698 123.628 120.400 -0.784 0.000 2.237 83 K HA 0.117 4.437 4.320 -0.000 0.000 0.283 83 K C -0.577 175.493 176.600 -0.883 0.000 1.080 83 K CA 0.348 56.050 56.287 -0.975 0.000 0.965 83 K CB -0.264 31.722 32.500 -0.856 0.000 1.098 83 K HN 0.774 nan 8.250 nan 0.000 0.434 84 E N 0.000 119.874 120.200 -0.544 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.212 56.400 -0.314 0.000 0.976 84 E CB 0.000 29.622 29.700 -0.131 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440