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 1crc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 D N 2.726 123.148 120.400 0.037 0.000 2.374 2 D HA 0.113 4.758 4.640 0.010 0.000 0.240 2 D C 1.624 177.959 176.300 0.057 0.000 1.229 2 D CA -0.219 53.804 54.000 0.038 0.000 0.895 2 D CB 1.666 42.483 40.800 0.028 0.000 1.046 2 D HN 0.131 nan 8.370 nan 0.000 0.498 3 V N 4.310 124.263 119.914 0.065 0.000 2.511 3 V HA -0.207 3.919 4.120 0.010 0.000 0.257 3 V C 1.772 177.937 176.094 0.119 0.000 1.088 3 V CA 1.944 64.309 62.300 0.108 0.000 1.098 3 V CB -0.042 31.823 31.823 0.070 0.000 0.674 3 V HN 0.555 nan 8.190 nan 0.000 0.470 4 E N -1.137 119.103 120.200 0.066 0.000 2.372 4 E HA -0.014 4.342 4.350 0.010 0.000 0.201 4 E C 2.161 178.768 176.600 0.011 0.000 0.938 4 E CA 0.109 56.537 56.400 0.046 0.000 0.944 4 E CB 0.221 29.943 29.700 0.037 0.000 0.937 4 E HN 0.630 nan 8.360 nan 0.000 0.495 5 K N -0.069 120.342 120.400 0.018 0.000 2.032 5 K HA -0.096 4.230 4.320 0.010 0.000 0.209 5 K C 1.921 178.516 176.600 -0.008 0.000 1.048 5 K CA 1.385 57.676 56.287 0.007 0.000 0.927 5 K CB -0.283 32.226 32.500 0.016 0.000 0.712 5 K HN 0.033 nan 8.250 nan 0.000 0.441 6 G N 1.467 110.272 108.800 0.008 0.000 2.776 6 G HA2 -0.162 3.804 3.960 0.010 0.000 0.209 6 G HA3 -0.162 3.804 3.960 0.010 0.000 0.209 6 G C 1.370 176.170 174.900 -0.167 0.000 1.145 6 G CA 0.094 45.196 45.100 0.003 0.000 0.791 6 G HN 0.058 nan 8.290 nan 0.000 0.530 7 K N 0.871 121.146 120.400 -0.209 0.000 2.063 7 K HA 0.071 4.397 4.320 0.010 0.000 0.204 7 K C 2.333 178.742 176.600 -0.318 0.000 1.039 7 K CA 0.781 56.771 56.287 -0.495 0.000 0.957 7 K CB -0.190 32.205 32.500 -0.176 0.000 0.764 7 K HN 0.095 nan 8.250 nan 0.000 0.447 8 K N 1.631 121.949 120.400 -0.136 0.000 2.089 8 K HA -0.071 4.255 4.320 0.010 0.000 0.210 8 K C 1.994 178.567 176.600 -0.046 0.000 1.048 8 K CA 1.527 57.777 56.287 -0.061 0.000 0.926 8 K CB -0.439 32.042 32.500 -0.031 0.000 0.714 8 K HN 0.229 nan 8.250 nan 0.000 0.448 9 I N -0.132 120.408 120.570 -0.050 0.000 2.614 9 I HA -0.194 3.982 4.170 0.010 0.000 0.258 9 I C 1.939 178.045 176.117 -0.019 0.000 1.189 9 I CA 0.812 62.100 61.300 -0.020 0.000 1.462 9 I CB -0.271 37.730 38.000 0.001 0.000 1.092 9 I HN 0.147 nan 8.210 nan 0.000 0.442 10 F N 1.691 121.502 119.950 -0.232 0.000 2.219 10 F HA -0.069 4.463 4.527 0.009 0.000 0.294 10 F C 2.267 177.987 175.800 -0.132 0.000 1.086 10 F CA 1.214 59.084 58.000 -0.216 0.000 1.330 10 F CB -0.264 38.502 39.000 -0.390 0.000 1.047 10 F HN -0.094 nan 8.300 nan 0.000 0.495 11 V N 0.087 120.065 119.914 0.106 0.000 3.217 11 V HA -0.111 4.014 4.120 0.010 0.000 0.264 11 V C 1.561 177.630 176.094 -0.042 0.000 1.135 11 V CA 1.749 64.085 62.300 0.060 0.000 1.142 11 V CB -0.991 30.889 31.823 0.095 0.000 0.754 11 V HN 0.663 nan 8.190 nan 0.000 0.484 12 Q N -0.297 119.470 119.800 -0.054 0.000 2.198 12 Q HA 0.256 4.602 4.340 0.010 0.000 0.209 12 Q C 1.139 177.115 176.000 -0.040 0.000 0.848 12 Q CA -0.002 55.779 55.803 -0.036 0.000 0.974 12 Q CB 0.247 28.976 28.738 -0.015 0.000 1.115 12 Q HN 0.629 nan 8.270 nan 0.000 0.494 13 K N -1.670 118.667 120.400 -0.105 0.000 2.464 13 K HA 0.155 4.481 4.320 0.010 0.000 0.181 13 K C 0.311 176.787 176.600 -0.207 0.000 1.786 13 K CA 0.210 56.479 56.287 -0.031 0.000 1.021 13 K CB 0.566 33.127 32.500 0.103 0.000 1.603 13 K HN 0.149 nan 8.250 nan 0.000 0.570 14 C N 0.193 119.195 119.300 -0.495 0.000 3.294 14 C HA 0.287 4.753 4.460 0.010 0.000 0.441 14 C C 2.401 176.996 174.990 -0.659 0.000 1.364 14 C CA 0.492 59.084 59.018 -0.709 0.000 2.059 14 C CB 0.472 27.428 27.740 -1.306 0.000 2.925 14 C HN 0.515 nan 8.230 nan 0.000 0.633 15 A N 0.935 123.326 122.820 -0.714 0.000 1.917 15 A HA -0.287 4.039 4.320 0.010 0.000 0.219 15 A C 1.946 179.460 177.584 -0.116 0.000 1.182 15 A CA 1.946 53.791 52.037 -0.319 0.000 0.633 15 A CB -0.624 18.289 19.000 -0.145 0.000 0.819 15 A HN 0.727 nan 8.150 nan 0.000 0.448 16 Q N -1.164 118.568 119.800 -0.114 0.000 2.062 16 Q HA -0.233 4.113 4.340 0.010 0.000 0.209 16 Q C 1.932 177.891 176.000 -0.069 0.000 0.996 16 Q CA 2.195 57.960 55.803 -0.062 0.000 0.859 16 Q CB -0.346 28.365 28.738 -0.045 0.000 0.920 16 Q HN 0.812 nan 8.270 nan 0.000 0.415 17 C N -1.240 117.987 119.300 -0.122 0.000 3.183 17 C HA 0.297 4.763 4.460 0.010 0.000 0.285 17 C C 0.344 175.146 174.990 -0.314 0.000 1.313 17 C CA -0.714 58.176 59.018 -0.213 0.000 1.711 17 C CB -0.605 26.954 27.740 -0.303 0.000 2.135 17 C HN 0.350 nan 8.230 nan 0.000 0.651 18 H N 0.731 119.761 119.070 -0.066 0.000 2.768 18 H HA 0.461 5.022 4.556 0.009 0.000 0.371 18 H C -0.428 175.011 175.328 0.185 0.000 1.151 18 H CA 0.181 56.247 56.048 0.030 0.000 1.165 18 H CB 2.115 31.887 29.762 0.016 0.000 1.722 18 H HN 0.219 nan 8.280 nan 0.000 0.543 19 T N -1.331 113.418 114.554 0.325 0.000 2.925 19 T HA 0.447 4.803 4.350 0.010 0.000 0.285 19 T C 0.987 175.813 174.700 0.210 0.000 1.021 19 T CA -0.599 61.650 62.100 0.248 0.000 1.042 19 T CB 1.470 70.410 68.868 0.121 0.000 1.037 19 T HN 0.391 nan 8.240 nan 0.000 0.481 20 V N -1.940 118.049 119.914 0.126 0.000 3.480 20 V HA 0.363 4.489 4.120 0.010 0.000 0.263 20 V C 0.735 176.894 176.094 0.108 0.000 1.442 20 V CA -0.231 62.099 62.300 0.050 0.000 1.053 20 V CB -0.764 30.974 31.823 -0.141 0.000 0.846 20 V HN 1.015 nan 8.190 nan 0.000 0.440 21 E N 2.420 122.654 120.200 0.058 0.000 2.418 21 E HA 0.109 4.465 4.350 0.010 0.000 0.261 21 E C 0.114 176.647 176.600 -0.110 0.000 1.070 21 E CA -0.363 56.050 56.400 0.021 0.000 0.931 21 E CB 0.814 30.501 29.700 -0.022 0.000 0.954 21 E HN 0.502 nan 8.360 nan 0.000 0.439 22 K N 1.542 121.669 120.400 -0.455 0.000 2.219 22 K HA 0.173 4.499 4.320 0.010 0.000 0.258 22 K C 0.743 177.149 176.600 -0.323 0.000 1.008 22 K CA 0.849 56.626 56.287 -0.849 0.000 0.928 22 K CB 0.394 32.202 32.500 -1.153 0.000 0.983 22 K HN 0.709 nan 8.250 nan 0.000 0.484 23 G N 1.561 110.217 108.800 -0.240 0.000 2.284 23 G HA2 -0.280 3.686 3.960 0.010 0.000 0.247 23 G HA3 -0.280 3.686 3.960 0.010 0.000 0.247 23 G C 0.520 175.358 174.900 -0.103 0.000 1.012 23 G CA 0.110 45.131 45.100 -0.132 0.000 0.618 23 G HN 1.076 nan 8.290 nan 0.000 0.521 24 G N 0.438 109.177 108.800 -0.102 0.000 2.391 24 G HA2 0.244 4.210 3.960 0.010 0.000 0.231 24 G HA3 0.244 4.210 3.960 0.010 0.000 0.231 24 G C 0.089 174.928 174.900 -0.102 0.000 1.107 24 G CA 0.813 45.872 45.100 -0.068 0.000 0.863 24 G HN 0.656 nan 8.290 nan 0.000 0.482 25 K N 1.902 122.275 120.400 -0.045 0.000 2.281 25 K HA 0.139 4.465 4.320 0.010 0.000 0.272 25 K C 0.222 176.845 176.600 0.037 0.000 1.048 25 K CA -0.673 55.596 56.287 -0.030 0.000 0.898 25 K CB 0.463 32.977 32.500 0.024 0.000 1.128 25 K HN 0.613 nan 8.250 nan 0.000 0.460 26 H N 2.860 121.985 119.070 0.093 0.000 3.177 26 H HA -0.096 4.465 4.556 0.008 0.000 0.313 26 H C 0.243 175.623 175.328 0.087 0.000 0.983 26 H CA 1.043 57.160 56.048 0.114 0.000 1.358 26 H CB 0.492 30.394 29.762 0.233 0.000 1.294 26 H HN 0.479 nan 8.280 nan 0.000 0.587 27 K N 1.055 121.557 120.400 0.171 0.000 2.096 27 K HA 0.190 4.516 4.320 0.010 0.000 0.263 27 K C 1.794 178.438 176.600 0.073 0.000 1.013 27 K CA -0.465 55.872 56.287 0.083 0.000 1.218 27 K CB 0.144 32.660 32.500 0.027 0.000 1.961 27 K HN 0.315 nan 8.250 nan 0.000 0.851 28 T N 0.465 115.020 114.554 0.001 0.000 2.714 28 T HA -0.153 4.203 4.350 0.010 0.000 0.268 28 T C 0.928 175.630 174.700 0.003 0.000 1.036 28 T CA 1.650 63.744 62.100 -0.010 0.000 1.148 28 T CB -0.382 68.454 68.868 -0.053 0.000 0.856 28 T HN 0.622 nan 8.240 nan 0.000 0.462 29 G N 1.805 110.491 108.800 -0.190 0.000 2.432 29 G HA2 0.560 4.526 3.960 0.010 0.000 0.331 29 G HA3 0.560 4.526 3.960 0.010 0.000 0.331 29 G C -3.027 171.656 174.900 -0.363 0.000 1.170 29 G CA -1.769 43.028 45.100 -0.505 0.000 0.943 29 G HN -0.041 nan 8.290 nan 0.000 0.483 30 P HA -0.020 nan 4.420 nan 0.000 0.268 30 P C 0.009 177.400 177.300 0.151 0.000 1.204 30 P CA -0.344 62.446 63.100 -0.516 0.000 0.768 30 P CB 0.786 31.966 31.700 -0.866 0.000 0.842 31 N N 3.276 122.117 118.700 0.235 0.000 2.454 31 N HA -0.015 4.731 4.740 0.010 0.000 0.254 31 N C 0.794 176.362 175.510 0.096 0.000 1.228 31 N CA 0.080 53.180 53.050 0.082 0.000 0.900 31 N CB 0.513 38.935 38.487 -0.107 0.000 1.089 31 N HN 0.336 nan 8.380 nan 0.000 0.449 32 L N 1.593 122.857 121.223 0.068 0.000 2.354 32 L HA 0.018 4.364 4.340 0.010 0.000 0.212 32 L C 0.816 177.676 176.870 -0.016 0.000 1.091 32 L CA -0.044 54.775 54.840 -0.035 0.000 0.828 32 L CB -0.582 41.411 42.059 -0.111 0.000 0.973 32 L HN 0.670 nan 8.230 nan 0.000 0.461 33 H N 1.184 120.230 119.070 -0.040 0.000 3.282 33 H HA 0.117 4.678 4.556 0.009 0.000 0.242 33 H C 0.977 176.303 175.328 -0.004 0.000 0.880 33 H CA 1.008 57.035 56.048 -0.033 0.000 1.392 33 H CB -0.159 29.581 29.762 -0.037 0.000 1.525 33 H HN 0.372 nan 8.280 nan 0.000 0.515 34 G N 3.782 112.466 108.800 -0.193 0.000 2.143 34 G HA2 -0.276 3.690 3.960 0.010 0.000 0.175 34 G HA3 -0.276 3.690 3.960 0.010 0.000 0.175 34 G C 0.833 175.744 174.900 0.018 0.000 1.004 34 G CA 0.171 45.243 45.100 -0.046 0.000 0.671 34 G HN 0.660 nan 8.290 nan 0.000 0.512 35 L N 0.334 121.533 121.223 -0.040 0.000 1.971 35 L HA 0.298 4.644 4.340 0.010 0.000 0.215 35 L C 1.537 178.427 176.870 0.033 0.000 1.072 35 L CA 1.680 56.474 54.840 -0.077 0.000 0.758 35 L CB -0.663 41.188 42.059 -0.347 0.000 0.889 35 L HN 0.218 nan 8.230 nan 0.000 0.433 36 F N 0.371 120.327 119.950 0.010 0.000 2.602 36 F HA 0.354 4.886 4.527 0.009 0.000 0.385 36 F C 1.612 177.438 175.800 0.042 0.000 1.063 36 F CA 1.174 59.199 58.000 0.042 0.000 1.233 36 F CB 0.031 39.022 39.000 -0.015 0.000 1.067 36 F HN 0.384 nan 8.300 nan 0.000 0.564 37 G N 2.550 111.492 108.800 0.237 0.000 2.475 37 G HA2 -0.274 3.692 3.960 0.010 0.000 0.209 37 G HA3 -0.274 3.692 3.960 0.010 0.000 0.209 37 G C 0.518 175.462 174.900 0.074 0.000 1.127 37 G CA -0.368 44.808 45.100 0.127 0.000 0.681 37 G HN 0.617 nan 8.290 nan 0.000 0.517 38 R N 2.205 122.756 120.500 0.086 0.000 2.537 38 R HA 0.421 4.767 4.340 0.010 0.000 0.280 38 R C 0.701 176.953 176.300 -0.082 0.000 1.058 38 R CA -0.005 56.119 56.100 0.040 0.000 1.057 38 R CB 0.329 30.693 30.300 0.107 0.000 0.973 38 R HN 0.392 nan 8.270 nan 0.000 0.438 39 K N 1.570 121.882 120.400 -0.147 0.000 2.180 39 K HA 0.041 4.367 4.320 0.010 0.000 0.251 39 K C 0.175 176.549 176.600 -0.377 0.000 1.014 39 K CA -0.048 56.063 56.287 -0.293 0.000 0.913 39 K CB 0.339 32.711 32.500 -0.214 0.000 1.008 39 K HN 0.673 nan 8.250 nan 0.000 0.490 40 T N -1.757 112.464 114.554 -0.556 0.000 2.946 40 T HA 0.194 4.550 4.350 0.010 0.000 0.311 40 T C 0.893 175.426 174.700 -0.278 0.000 1.063 40 T CA 0.023 61.864 62.100 -0.432 0.000 1.139 40 T CB 0.300 68.902 68.868 -0.444 0.000 0.994 40 T HN 0.833 nan 8.240 nan 0.000 0.547 41 G N 2.569 111.173 108.800 -0.326 0.000 2.370 41 G HA2 -0.205 3.761 3.960 0.010 0.000 0.295 41 G HA3 -0.205 3.761 3.960 0.010 0.000 0.295 41 G C 0.058 174.409 174.900 -0.915 0.000 1.045 41 G CA 0.345 44.773 45.100 -1.121 0.000 1.199 41 G HN 0.917 nan 8.290 nan 0.000 0.513 42 Q N -1.143 118.347 119.800 -0.516 0.000 2.057 42 Q HA 0.474 4.820 4.340 0.010 0.000 0.216 42 Q C 1.066 177.125 176.000 0.099 0.000 0.788 42 Q CA 0.171 55.887 55.803 -0.146 0.000 1.053 42 Q CB 1.091 29.788 28.738 -0.070 0.000 1.210 42 Q HN 0.998 nan 8.270 nan 0.000 0.455 43 A N 2.932 125.937 122.820 0.308 0.000 2.477 43 A HA 0.337 4.663 4.320 0.010 0.000 0.246 43 A C -2.165 175.663 177.584 0.405 0.000 1.078 43 A CA -0.831 51.445 52.037 0.398 0.000 0.770 43 A CB -0.193 19.150 19.000 0.572 0.000 1.011 43 A HN 0.005 nan 8.150 nan 0.000 0.494 44 P HA 0.299 nan 4.420 nan 0.000 0.271 44 P C 0.506 178.014 177.300 0.346 0.000 1.220 44 P CA 1.261 64.512 63.100 0.251 0.000 0.768 44 P CB 0.740 32.538 31.700 0.163 0.000 0.848 45 G N 1.992 110.959 108.800 0.279 0.000 2.368 45 G HA2 -0.207 3.758 3.960 0.010 0.000 0.290 45 G HA3 -0.207 3.758 3.960 0.010 0.000 0.290 45 G C -0.787 174.203 174.900 0.151 0.000 1.098 45 G CA -0.366 44.872 45.100 0.230 0.000 1.073 45 G HN 0.571 nan 8.290 nan 0.000 0.511 46 F N 0.569 120.507 119.950 -0.019 0.000 2.581 46 F HA 0.628 5.159 4.527 0.007 0.000 0.311 46 F C 0.279 176.005 175.800 -0.124 0.000 1.113 46 F CA -0.634 57.162 58.000 -0.340 0.000 0.935 46 F CB 1.827 40.452 39.000 -0.624 0.000 1.232 46 F HN 0.040 nan 8.300 nan 0.000 0.445 47 T N 5.817 119.780 114.554 -0.986 0.000 3.364 47 T HA 0.225 4.581 4.350 0.010 0.000 0.323 47 T C -0.177 174.377 174.700 -0.243 0.000 1.323 47 T CA -0.020 61.847 62.100 -0.388 0.000 1.073 47 T CB -0.866 67.802 68.868 -0.333 0.000 1.150 47 T HN 0.349 nan 8.240 nan 0.000 0.727 48 Y N 1.815 122.231 120.300 0.193 0.000 2.142 48 Y HA 0.035 4.590 4.550 0.008 0.000 0.367 48 Y C 2.350 178.343 175.900 0.156 0.000 1.278 48 Y CA -0.039 58.278 58.100 0.362 0.000 1.724 48 Y CB 0.086 38.716 38.460 0.284 0.000 1.476 48 Y HN 0.512 nan 8.280 nan 0.000 0.685 49 T N -1.366 113.397 114.554 0.350 0.000 5.270 49 T HA 0.016 4.372 4.350 0.010 0.000 0.226 49 T C 0.106 174.909 174.700 0.172 0.000 0.799 49 T CA 1.438 63.656 62.100 0.197 0.000 2.020 49 T CB -0.140 68.825 68.868 0.162 0.000 1.350 49 T HN 0.619 nan 8.240 nan 0.000 0.268 50 D N -1.311 119.171 120.400 0.137 0.000 2.301 50 D HA 0.355 5.001 4.640 0.010 0.000 0.532 50 D C 1.265 177.602 176.300 0.063 0.000 0.978 50 D CA 0.342 54.394 54.000 0.086 0.000 1.078 50 D CB -0.350 40.487 40.800 0.061 0.000 1.478 50 D HN 0.455 nan 8.370 nan 0.000 0.425 51 A N 0.390 123.261 122.820 0.085 0.000 2.014 51 A HA 0.110 4.436 4.320 0.010 0.000 0.210 51 A C 1.607 179.242 177.584 0.084 0.000 1.188 51 A CA 0.850 52.926 52.037 0.065 0.000 0.731 51 A CB -0.393 18.649 19.000 0.070 0.000 0.858 51 A HN 0.151 nan 8.150 nan 0.000 0.464 52 N N -0.157 118.635 118.700 0.154 0.000 2.336 52 N HA -0.028 4.718 4.740 0.010 0.000 0.189 52 N C 1.013 176.578 175.510 0.092 0.000 1.113 52 N CA 0.805 53.977 53.050 0.203 0.000 0.858 52 N CB -0.068 38.646 38.487 0.379 0.000 0.970 52 N HN 0.503 nan 8.380 nan 0.000 0.471 53 K N -1.933 118.496 120.400 0.049 0.000 2.438 53 K HA 0.313 4.638 4.320 0.010 0.000 0.205 53 K C -0.142 176.422 176.600 -0.061 0.000 1.033 53 K CA -0.262 55.991 56.287 -0.057 0.000 1.089 53 K CB 0.463 32.955 32.500 -0.013 0.000 0.857 53 K HN -0.073 nan 8.250 nan 0.000 0.522 54 N N 0.577 119.250 118.700 -0.045 0.000 2.232 54 N HA 0.066 4.812 4.740 0.010 0.000 0.240 54 N C 0.382 175.842 175.510 -0.084 0.000 1.307 54 N CA -0.073 52.942 53.050 -0.057 0.000 0.859 54 N CB 1.050 39.520 38.487 -0.028 0.000 1.260 54 N HN 0.045 nan 8.380 nan 0.000 0.501 55 K N 1.163 121.493 120.400 -0.116 0.000 2.097 55 K HA 0.113 4.439 4.320 0.010 0.000 0.205 55 K C 0.630 177.117 176.600 -0.187 0.000 1.050 55 K CA 1.105 57.289 56.287 -0.172 0.000 0.938 55 K CB -0.530 31.836 32.500 -0.224 0.000 0.718 55 K HN 0.165 nan 8.250 nan 0.000 0.442 56 G N 1.578 110.265 108.800 -0.188 0.000 2.381 56 G HA2 -0.222 3.744 3.960 0.010 0.000 0.281 56 G HA3 -0.222 3.744 3.960 0.010 0.000 0.281 56 G C -0.052 174.729 174.900 -0.199 0.000 0.984 56 G CA 0.799 45.794 45.100 -0.174 0.000 1.339 56 G HN 0.654 nan 8.290 nan 0.000 0.485 57 I N -2.669 117.730 120.570 -0.284 0.000 3.181 57 I HA 0.901 5.077 4.170 0.010 0.000 0.311 57 I C -0.177 175.683 176.117 -0.428 0.000 1.287 57 I CA -1.005 60.116 61.300 -0.299 0.000 0.958 57 I CB 2.172 40.002 38.000 -0.283 0.000 1.294 57 I HN 0.218 nan 8.210 nan 0.000 0.467 58 T N -0.299 114.060 114.554 -0.325 0.000 2.823 58 T HA 0.477 4.833 4.350 0.010 0.000 0.279 58 T C -1.191 173.362 174.700 -0.245 0.000 0.998 58 T CA -0.199 61.722 62.100 -0.298 0.000 0.994 58 T CB 0.934 69.732 68.868 -0.118 0.000 0.960 58 T HN 0.596 nan 8.240 nan 0.000 0.448 59 W N 3.057 124.313 121.300 -0.073 0.000 2.356 59 W HA 0.460 5.124 4.660 0.008 0.000 0.311 59 W C 0.716 177.193 176.519 -0.071 0.000 1.328 59 W CA -0.659 56.600 57.345 -0.142 0.000 1.251 59 W CB 0.612 29.919 29.460 -0.256 0.000 1.280 59 W HN 0.735 nan 8.180 nan 0.000 0.524 60 K N 0.670 121.227 120.400 0.261 0.000 2.579 60 K HA 0.179 4.505 4.320 0.010 0.000 0.284 60 K C 0.551 177.318 176.600 0.279 0.000 0.990 60 K CA -0.993 55.489 56.287 0.325 0.000 0.880 60 K CB 1.396 34.039 32.500 0.238 0.000 1.488 60 K HN 0.190 nan 8.250 nan 0.000 0.425 61 E N 0.984 121.420 120.200 0.395 0.000 2.279 61 E HA -0.296 4.060 4.350 0.010 0.000 0.205 61 E C 0.914 177.609 176.600 0.158 0.000 1.028 61 E CA 1.977 58.547 56.400 0.284 0.000 0.830 61 E CB 0.278 30.100 29.700 0.204 0.000 0.736 61 E HN 0.702 nan 8.360 nan 0.000 0.478 62 E N -1.066 119.214 120.200 0.134 0.000 2.102 62 E HA -0.078 4.278 4.350 0.010 0.000 0.190 62 E C 2.006 178.654 176.600 0.080 0.000 0.971 62 E CA 1.168 57.624 56.400 0.092 0.000 0.821 62 E CB 0.126 29.872 29.700 0.078 0.000 0.777 62 E HN 0.343 nan 8.360 nan 0.000 0.460 63 T N 0.257 114.880 114.554 0.114 0.000 2.668 63 T HA -0.148 4.208 4.350 0.010 0.000 0.262 63 T C 2.092 176.867 174.700 0.126 0.000 1.045 63 T CA 0.887 63.062 62.100 0.124 0.000 1.152 63 T CB -0.725 68.219 68.868 0.127 0.000 0.864 63 T HN 0.091 nan 8.240 nan 0.000 0.419 64 L N -0.008 121.336 121.223 0.202 0.000 2.051 64 L HA -0.142 4.204 4.340 0.010 0.000 0.214 64 L C 3.118 180.018 176.870 0.050 0.000 1.076 64 L CA 1.619 56.507 54.840 0.080 0.000 0.758 64 L CB -0.592 41.437 42.059 -0.050 0.000 0.890 64 L HN 0.283 nan 8.230 nan 0.000 0.433 65 M N -1.139 118.486 119.600 0.042 0.000 2.213 65 M HA -0.233 4.253 4.480 0.010 0.000 0.263 65 M C 2.125 178.416 176.300 -0.014 0.000 1.062 65 M CA 1.576 56.891 55.300 0.026 0.000 1.105 65 M CB -0.689 31.935 32.600 0.040 0.000 1.385 65 M HN 0.324 nan 8.290 nan 0.000 0.417 66 E N -0.792 119.361 120.200 -0.080 0.000 2.072 66 E HA -0.202 4.153 4.350 0.010 0.000 0.190 66 E C 1.887 178.342 176.600 -0.242 0.000 0.982 66 E CA 0.798 57.100 56.400 -0.163 0.000 0.803 66 E CB 0.002 29.571 29.700 -0.220 0.000 0.755 66 E HN 0.388 nan 8.360 nan 0.000 0.453 67 Y N 1.271 121.259 120.300 -0.519 0.000 2.114 67 Y HA -0.189 4.367 4.550 0.011 0.000 0.284 67 Y C 1.900 177.749 175.900 -0.084 0.000 1.143 67 Y CA 1.534 59.423 58.100 -0.351 0.000 1.135 67 Y CB -0.271 38.087 38.460 -0.171 0.000 0.980 67 Y HN 0.022 nan 8.280 nan 0.000 0.499 68 L N -0.071 121.149 121.223 -0.005 0.000 2.127 68 L HA -0.235 4.111 4.340 0.010 0.000 0.211 68 L C 2.398 179.273 176.870 0.008 0.000 1.089 68 L CA 1.902 56.720 54.840 -0.037 0.000 0.757 68 L CB -0.745 41.321 42.059 0.012 0.000 0.899 68 L HN 0.322 nan 8.230 nan 0.000 0.434 69 E N 0.361 120.559 120.200 -0.003 0.000 2.085 69 E HA -0.200 4.156 4.350 0.010 0.000 0.194 69 E C 0.826 177.427 176.600 0.002 0.000 0.994 69 E CA 0.939 57.345 56.400 0.010 0.000 0.801 69 E CB 0.330 30.035 29.700 0.008 0.000 0.743 69 E HN 0.288 nan 8.360 nan 0.000 0.453 70 N N -1.559 117.131 118.700 -0.016 0.000 3.153 70 N HA 0.054 4.800 4.740 0.010 0.000 0.208 70 N C -2.604 172.896 175.510 -0.016 0.000 1.462 70 N CA -0.795 52.249 53.050 -0.009 0.000 0.754 70 N CB 1.002 39.501 38.487 0.019 0.000 1.558 70 N HN -0.163 nan 8.380 nan 0.000 0.605 71 P HA -0.197 nan 4.420 nan 0.000 0.216 71 P C 1.316 178.664 177.300 0.080 0.000 1.157 71 P CA 1.535 64.492 63.100 -0.237 0.000 0.880 71 P CB 0.435 31.914 31.700 -0.368 0.000 0.791 72 K N -0.005 120.440 120.400 0.074 0.000 2.148 72 K HA -0.157 4.169 4.320 0.010 0.000 0.204 72 K C 2.121 178.790 176.600 0.114 0.000 1.050 72 K CA 1.213 57.560 56.287 0.100 0.000 0.942 72 K CB -0.208 32.330 32.500 0.064 0.000 0.724 72 K HN -0.116 nan 8.250 nan 0.000 0.446 73 K N -0.393 120.078 120.400 0.118 0.000 2.288 73 K HA -0.141 4.185 4.320 0.010 0.000 0.201 73 K C 1.617 178.338 176.600 0.201 0.000 1.048 73 K CA 0.815 57.178 56.287 0.126 0.000 0.956 73 K CB -0.017 32.547 32.500 0.107 0.000 0.746 73 K HN 0.186 nan 8.250 nan 0.000 0.461 74 Y N 0.813 121.180 120.300 0.112 0.000 2.170 74 Y HA 0.079 4.634 4.550 0.009 0.000 0.280 74 Y C 1.005 177.013 175.900 0.181 0.000 1.097 74 Y CA 1.069 59.278 58.100 0.182 0.000 1.087 74 Y CB 0.310 38.966 38.460 0.327 0.000 1.016 74 Y HN -0.163 nan 8.280 nan 0.000 0.485 75 I N 3.383 124.108 120.570 0.259 0.000 2.661 75 I HA 0.230 4.406 4.170 0.010 0.000 0.292 75 I C -2.466 173.739 176.117 0.145 0.000 1.189 75 I CA -2.011 59.382 61.300 0.155 0.000 1.123 75 I CB 0.305 38.489 38.000 0.306 0.000 1.709 75 I HN 0.038 nan 8.210 nan 0.000 0.566 76 P HA -0.044 nan 4.420 nan 0.000 0.263 76 P C 0.995 178.341 177.300 0.077 0.000 1.175 76 P CA 1.086 64.232 63.100 0.078 0.000 0.761 76 P CB 0.705 32.435 31.700 0.050 0.000 0.794 77 G N 0.806 109.654 108.800 0.079 0.000 2.176 77 G HA2 -0.196 3.770 3.960 0.010 0.000 0.232 77 G HA3 -0.196 3.770 3.960 0.010 0.000 0.232 77 G C 0.315 175.279 174.900 0.106 0.000 0.986 77 G CA 0.142 45.289 45.100 0.077 0.000 0.643 77 G HN 0.796 nan 8.290 nan 0.000 0.522 78 T N 0.617 115.251 114.554 0.133 0.000 2.889 78 T HA 0.502 4.858 4.350 0.010 0.000 0.291 78 T C 1.446 176.231 174.700 0.142 0.000 0.995 78 T CA 0.267 62.471 62.100 0.173 0.000 1.092 78 T CB 0.545 69.563 68.868 0.251 0.000 0.954 78 T HN 0.389 nan 8.240 nan 0.000 0.506 79 K N 3.492 123.977 120.400 0.141 0.000 2.520 79 K HA 0.233 4.559 4.320 0.010 0.000 0.205 79 K C 0.442 177.109 176.600 0.111 0.000 1.035 79 K CA -0.181 56.171 56.287 0.108 0.000 1.188 79 K CB -0.233 32.323 32.500 0.092 0.000 0.894 79 K HN 0.457 nan 8.250 nan 0.000 0.497 80 M N 2.378 122.063 119.600 0.140 0.000 2.080 80 M HA 0.231 4.716 4.480 0.010 0.000 0.350 80 M C -1.055 175.324 176.300 0.131 0.000 1.143 80 M CA -0.692 54.691 55.300 0.138 0.000 1.064 80 M CB 0.511 33.223 32.600 0.187 0.000 1.429 80 M HN -0.036 nan 8.290 nan 0.000 0.418 81 I N 6.280 126.918 120.570 0.112 0.000 2.256 81 I HA 0.294 4.469 4.170 0.010 0.000 0.294 81 I C -1.087 175.123 176.117 0.156 0.000 1.127 81 I CA -0.030 61.328 61.300 0.098 0.000 1.247 81 I CB -1.321 36.714 38.000 0.057 0.000 1.460 81 I HN 0.684 nan 8.210 nan 0.000 0.511 82 F N 3.864 123.795 119.950 -0.030 0.000 2.581 82 F HA 0.634 5.167 4.527 0.011 0.000 0.311 82 F C 0.734 176.497 175.800 -0.060 0.000 1.113 82 F CA -0.681 57.289 58.000 -0.050 0.000 0.935 82 F CB 2.109 41.070 39.000 -0.065 0.000 1.232 82 F HN 0.337 nan 8.300 nan 0.000 0.445 83 A N 3.490 125.955 122.820 -0.592 0.000 1.968 83 A HA 0.531 4.856 4.320 0.010 0.000 0.217 83 A C 1.130 178.550 177.584 -0.273 0.000 1.169 83 A CA 1.216 53.033 52.037 -0.368 0.000 0.638 83 A CB -1.095 17.692 19.000 -0.356 0.000 0.812 83 A HN 1.980 nan 8.150 nan 0.000 0.446 84 G N -2.020 106.543 108.800 -0.395 0.000 2.371 84 G HA2 0.147 4.113 3.960 0.010 0.000 0.663 84 G HA3 0.147 4.113 3.960 0.010 0.000 0.663 84 G C -0.792 174.123 174.900 0.025 0.000 1.311 84 G CA -0.453 44.666 45.100 0.031 0.000 0.985 84 G HN 0.448 nan 8.290 nan 0.000 0.566 85 I N 1.733 122.382 120.570 0.131 0.000 2.557 85 I HA 0.180 4.356 4.170 0.010 0.000 0.277 85 I C 1.683 177.821 176.117 0.034 0.000 1.106 85 I CA -0.615 60.740 61.300 0.092 0.000 1.180 85 I CB 1.120 39.200 38.000 0.134 0.000 1.392 85 I HN 0.784 nan 8.210 nan 0.000 0.506 86 K N 4.203 124.602 120.400 -0.002 0.000 2.160 86 K HA -0.117 4.209 4.320 0.010 0.000 0.206 86 K C 0.099 176.704 176.600 0.008 0.000 1.047 86 K CA 1.085 57.371 56.287 -0.002 0.000 0.930 86 K CB -0.213 32.277 32.500 -0.017 0.000 0.720 86 K HN 0.400 nan 8.250 nan 0.000 0.450 87 K N 1.859 122.266 120.400 0.012 0.000 2.312 87 K HA 0.077 4.403 4.320 0.010 0.000 0.287 87 K C 0.399 177.013 176.600 0.023 0.000 1.062 87 K CA -0.395 55.901 56.287 0.015 0.000 0.934 87 K CB 1.615 34.123 32.500 0.014 0.000 1.027 87 K HN -0.102 nan 8.250 nan 0.000 0.478 88 K N 2.757 123.170 120.400 0.022 0.000 2.052 88 K HA -0.240 4.086 4.320 0.010 0.000 0.215 88 K C 1.418 178.035 176.600 0.030 0.000 1.053 88 K CA 2.672 58.974 56.287 0.026 0.000 0.934 88 K CB -0.683 31.830 32.500 0.022 0.000 0.717 88 K HN 0.700 nan 8.250 nan 0.000 0.450 89 T N -0.331 114.238 114.554 0.026 0.000 2.881 89 T HA -0.093 4.263 4.350 0.010 0.000 0.270 89 T C 1.599 176.318 174.700 0.031 0.000 1.068 89 T CA 1.559 63.675 62.100 0.026 0.000 1.131 89 T CB -0.207 68.673 68.868 0.020 0.000 0.871 89 T HN 0.399 nan 8.240 nan 0.000 0.479 90 E N 0.622 120.841 120.200 0.032 0.000 2.102 90 E HA 0.088 4.444 4.350 0.010 0.000 0.190 90 E C 2.607 179.235 176.600 0.048 0.000 0.971 90 E CA 0.181 56.603 56.400 0.037 0.000 0.821 90 E CB 0.036 29.758 29.700 0.036 0.000 0.777 90 E HN 0.357 nan 8.360 nan 0.000 0.460 91 R N 0.945 121.473 120.500 0.047 0.000 2.075 91 R HA -0.115 4.231 4.340 0.010 0.000 0.232 91 R C 2.120 178.456 176.300 0.060 0.000 1.126 91 R CA 1.232 57.363 56.100 0.052 0.000 0.963 91 R CB 0.019 30.347 30.300 0.045 0.000 0.858 91 R HN 0.188 nan 8.270 nan 0.000 0.435 92 E N 0.327 120.558 120.200 0.053 0.000 2.085 92 E HA -0.197 4.159 4.350 0.010 0.000 0.194 92 E C 1.447 178.088 176.600 0.067 0.000 0.994 92 E CA 1.368 57.803 56.400 0.057 0.000 0.801 92 E CB -0.055 29.672 29.700 0.045 0.000 0.743 92 E HN 0.347 nan 8.360 nan 0.000 0.453 93 D N 0.803 121.241 120.400 0.062 0.000 2.144 93 D HA -0.141 4.505 4.640 0.010 0.000 0.199 93 D C 2.002 178.367 176.300 0.109 0.000 0.984 93 D CA 0.599 54.642 54.000 0.072 0.000 0.834 93 D CB -0.274 40.556 40.800 0.051 0.000 0.955 93 D HN 0.069 nan 8.370 nan 0.000 0.465 94 L N 0.748 122.035 121.223 0.106 0.000 2.056 94 L HA -0.052 4.294 4.340 0.010 0.000 0.207 94 L C 2.117 179.110 176.870 0.205 0.000 1.078 94 L CA 1.209 56.139 54.840 0.152 0.000 0.749 94 L CB -0.288 41.838 42.059 0.112 0.000 0.901 94 L HN -0.040 nan 8.230 nan 0.000 0.433 95 I N -0.442 120.219 120.570 0.152 0.000 2.286 95 I HA -0.293 3.883 4.170 0.010 0.000 0.248 95 I C 2.574 178.823 176.117 0.221 0.000 1.115 95 I CA 0.996 62.409 61.300 0.188 0.000 1.392 95 I CB -0.771 37.335 38.000 0.177 0.000 1.065 95 I HN 0.377 nan 8.210 nan 0.000 0.418 96 A N 0.863 123.772 122.820 0.147 0.000 1.845 96 A HA -0.302 4.024 4.320 0.010 0.000 0.215 96 A C 2.329 179.956 177.584 0.072 0.000 1.195 96 A CA 1.808 53.892 52.037 0.079 0.000 0.616 96 A CB -1.293 17.747 19.000 0.065 0.000 0.832 96 A HN 0.515 nan 8.150 nan 0.000 0.443 97 Y N 0.678 120.986 120.300 0.012 0.000 2.139 97 Y HA -0.272 4.284 4.550 0.011 0.000 0.282 97 Y C 1.944 177.823 175.900 -0.035 0.000 1.179 97 Y CA 2.014 60.100 58.100 -0.024 0.000 1.161 97 Y CB -0.422 38.022 38.460 -0.027 0.000 0.970 97 Y HN 0.244 nan 8.280 nan 0.000 0.511 98 L N 0.289 121.514 121.223 0.002 0.000 1.956 98 L HA -0.315 4.031 4.340 0.010 0.000 0.216 98 L C 2.681 179.575 176.870 0.039 0.000 1.073 98 L CA 2.189 57.001 54.840 -0.047 0.000 0.762 98 L CB -0.760 41.361 42.059 0.104 0.000 0.889 98 L HN 0.159 nan 8.230 nan 0.000 0.433 99 K N -0.011 120.554 120.400 0.276 0.000 2.077 99 K HA -0.293 4.032 4.320 0.010 0.000 0.213 99 K C 1.990 178.448 176.600 -0.237 0.000 1.051 99 K CA 1.977 58.152 56.287 -0.186 0.000 0.929 99 K CB -0.062 32.137 32.500 -0.501 0.000 0.715 99 K HN 0.148 nan 8.250 nan 0.000 0.451 100 K N -0.496 119.767 120.400 -0.228 0.000 1.996 100 K HA -0.089 4.237 4.320 0.010 0.000 0.216 100 K C 1.837 178.261 176.600 -0.293 0.000 1.022 100 K CA 1.141 57.286 56.287 -0.236 0.000 1.007 100 K CB -0.446 31.928 32.500 -0.210 0.000 0.946 100 K HN 0.107 nan 8.250 nan 0.000 0.447 101 A N 0.574 123.132 122.820 -0.436 0.000 1.968 101 A HA -0.303 4.023 4.320 0.010 0.000 0.227 101 A C 2.018 179.387 177.584 -0.358 0.000 1.381 101 A CA 3.275 55.025 52.037 -0.479 0.000 0.697 101 A CB -2.073 16.368 19.000 -0.933 0.000 0.836 101 A HN 0.823 nan 8.150 nan 0.000 0.497 102 T N -3.586 110.755 114.554 -0.356 0.000 3.308 102 T HA 0.081 4.437 4.350 0.010 0.000 0.255 102 T C 0.781 175.194 174.700 -0.478 0.000 1.162 102 T CA 1.273 63.169 62.100 -0.340 0.000 1.031 102 T CB -0.610 68.136 68.868 -0.203 0.000 0.973 102 T HN 0.642 nan 8.240 nan 0.000 0.544 103 N N 0.622 119.135 118.700 -0.311 0.000 2.171 103 N HA 0.155 4.901 4.740 0.010 0.000 0.212 103 N C 0.173 175.638 175.510 -0.075 0.000 1.184 103 N CA -0.316 52.595 53.050 -0.231 0.000 0.888 103 N CB 0.751 39.138 38.487 -0.165 0.000 1.038 103 N HN 0.746 nan 8.380 nan 0.000 0.517 104 E N 0.000 120.201 120.200 0.001 0.000 2.725 104 E HA 0.000 4.356 4.350 0.010 0.000 0.291 104 E CA 0.000 56.443 56.400 0.072 0.000 0.976 104 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440