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 1n5t_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 3 E N 0.611 120.797 120.200 -0.024 0.000 2.534 3 E HA 0.058 4.408 4.350 -0.000 0.000 0.264 3 E C 1.749 178.350 176.600 0.002 0.000 0.981 3 E CA 0.715 57.107 56.400 -0.013 0.000 0.948 3 E CB 0.400 30.093 29.700 -0.012 0.000 0.934 3 E HN 1.258 nan 8.360 nan 0.000 0.459 4 V N 0.061 119.978 119.914 0.005 0.000 2.720 4 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 4 V C 1.276 177.389 176.094 0.032 0.000 1.082 4 V CA 1.823 64.141 62.300 0.029 0.000 1.101 4 V CB -0.676 31.137 31.823 -0.018 0.000 0.693 4 V HN 0.574 nan 8.190 nan 0.000 0.479 5 N N -0.189 118.519 118.700 0.012 0.000 2.203 5 N HA 0.039 4.779 4.740 -0.000 0.000 0.207 5 N C 0.225 175.741 175.510 0.010 0.000 1.130 5 N CA -0.068 52.989 53.050 0.012 0.000 0.861 5 N CB -0.316 38.173 38.487 0.003 0.000 1.005 5 N HN 0.553 nan 8.380 nan 0.000 0.507 6 D N 2.298 122.702 120.400 0.007 0.000 2.487 6 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 6 D C -1.421 174.886 176.300 0.011 0.000 1.154 6 D CA -1.427 52.575 54.000 0.003 0.000 0.876 6 D CB 1.536 42.332 40.800 -0.006 0.000 1.161 6 D HN 0.043 nan 8.370 nan 0.000 0.478 7 P HA -0.056 nan 4.420 nan 0.000 0.225 7 P C 1.105 178.419 177.300 0.024 0.000 1.148 7 P CA 0.771 63.883 63.100 0.018 0.000 0.779 7 P CB 0.189 31.898 31.700 0.016 0.000 0.780 8 R N -0.650 119.861 120.500 0.018 0.000 2.189 8 R HA 0.006 4.345 4.340 -0.000 0.000 0.223 8 R C 0.226 176.546 176.300 0.034 0.000 1.092 8 R CA 0.485 56.599 56.100 0.024 0.000 0.989 8 R CB -0.574 29.732 30.300 0.009 0.000 0.876 8 R HN 0.107 nan 8.270 nan 0.000 0.457 9 V N 1.200 121.131 119.914 0.027 0.000 2.381 9 V HA 0.065 4.185 4.120 -0.000 0.000 0.257 9 V C 1.285 177.421 176.094 0.071 0.000 1.057 9 V CA 0.388 62.711 62.300 0.039 0.000 1.013 9 V CB 0.982 32.816 31.823 0.018 0.000 1.069 9 V HN 0.352 nan 8.190 nan 0.000 0.484 10 G N 3.880 112.752 108.800 0.120 0.000 2.921 10 G HA2 0.201 4.161 3.960 -0.000 0.000 0.213 10 G HA3 0.201 4.161 3.960 -0.000 0.000 0.213 10 G C -0.147 174.898 174.900 0.242 0.000 1.143 10 G CA 0.145 45.335 45.100 0.150 0.000 0.764 10 G HN 0.519 nan 8.290 nan 0.000 0.542 11 F N 0.314 120.295 119.950 0.053 0.000 2.635 11 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 11 F C -1.641 174.171 175.800 0.020 0.000 1.119 11 F CA -0.980 57.035 58.000 0.025 0.000 1.000 11 F CB 1.871 40.875 39.000 0.006 0.000 1.278 11 F HN -0.129 nan 8.300 nan 0.000 0.446 12 V N 4.338 123.857 119.914 -0.659 0.000 2.709 12 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 12 V C -0.795 174.905 176.094 -0.657 0.000 1.062 12 V CA -0.580 61.412 62.300 -0.512 0.000 0.901 12 V CB 1.768 33.331 31.823 -0.433 0.000 1.003 12 V HN 1.022 nan 8.190 nan 0.000 0.425 13 A N 3.894 126.474 122.820 -0.399 0.000 2.330 13 A HA 0.855 5.175 4.320 -0.000 0.000 0.313 13 A C -1.067 176.350 177.584 -0.278 0.000 1.124 13 A CA -0.528 51.330 52.037 -0.300 0.000 0.774 13 A CB 1.628 20.590 19.000 -0.062 0.000 1.198 13 A HN 0.693 nan 8.150 nan 0.000 0.465 14 V N 3.582 123.327 119.914 -0.282 0.000 2.350 14 V HA 0.405 4.525 4.120 -0.000 0.000 0.285 14 V C -0.481 175.501 176.094 -0.187 0.000 1.014 14 V CA -0.433 61.768 62.300 -0.164 0.000 0.831 14 V CB 1.283 33.048 31.823 -0.096 0.000 1.000 14 V HN 0.632 nan 8.190 nan 0.000 0.433 15 V N 4.037 123.885 119.914 -0.110 0.000 2.378 15 V HA 0.469 4.589 4.120 -0.000 0.000 0.288 15 V C 0.229 176.281 176.094 -0.070 0.000 1.016 15 V CA -0.303 61.913 62.300 -0.140 0.000 0.840 15 V CB 1.950 33.727 31.823 -0.077 0.000 0.994 15 V HN 0.866 nan 8.190 nan 0.000 0.431 16 T N 5.737 120.195 114.554 -0.159 0.000 2.771 16 T HA 0.618 4.968 4.350 -0.000 0.000 0.281 16 T C -0.665 173.960 174.700 -0.125 0.000 0.982 16 T CA -0.051 62.027 62.100 -0.038 0.000 0.978 16 T CB 0.496 69.344 68.868 -0.034 0.000 0.930 16 T HN 0.306 nan 8.240 nan 0.000 0.447 17 F N 5.418 125.403 119.950 0.057 0.000 2.388 17 F HA 0.374 4.901 4.527 -0.000 0.000 0.358 17 F C -1.992 173.841 175.800 0.056 0.000 1.122 17 F CA -2.675 55.366 58.000 0.069 0.000 1.056 17 F CB 1.562 40.625 39.000 0.105 0.000 1.155 17 F HN 0.286 nan 8.300 nan 0.000 0.461 18 P HA 0.248 nan 4.420 nan 0.000 0.282 18 P C -0.860 176.514 177.300 0.124 0.000 1.274 18 P CA -0.124 63.045 63.100 0.115 0.000 0.770 18 P CB 1.465 33.205 31.700 0.066 0.000 0.867 19 V N 0.333 120.310 119.914 0.105 0.000 3.155 19 V HA 0.537 4.657 4.120 -0.000 0.000 0.313 19 V C 0.692 176.825 176.094 0.065 0.000 1.162 19 V CA -0.822 61.532 62.300 0.090 0.000 1.048 19 V CB 2.061 33.939 31.823 0.092 0.000 1.092 19 V HN 0.427 nan 8.190 nan 0.000 0.447 20 D N -0.311 120.122 120.400 0.056 0.000 2.339 20 D HA 0.478 5.117 4.640 -0.000 0.000 0.217 20 D C 0.581 176.905 176.300 0.040 0.000 1.050 20 D CA 0.943 54.970 54.000 0.044 0.000 0.856 20 D CB 0.593 41.416 40.800 0.039 0.000 0.922 20 D HN 1.527 nan 8.370 nan 0.000 0.518 21 G N -0.347 108.481 108.800 0.045 0.000 2.341 21 G HA2 0.135 4.095 3.960 -0.000 0.000 0.293 21 G HA3 0.135 4.095 3.960 -0.000 0.000 0.293 21 G C -2.603 172.325 174.900 0.048 0.000 1.298 21 G CA -0.613 44.512 45.100 0.041 0.000 0.868 21 G HN -0.217 nan 8.290 nan 0.000 0.540 22 P HA 0.066 nan 4.420 nan 0.000 0.219 22 P C 2.107 179.447 177.300 0.067 0.000 1.150 22 P CA 2.261 65.392 63.100 0.052 0.000 0.814 22 P CB 0.130 31.850 31.700 0.034 0.000 0.787 23 A N -0.718 122.134 122.820 0.053 0.000 1.902 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 23 A C 2.214 179.852 177.584 0.091 0.000 1.181 23 A CA 2.373 54.450 52.037 0.068 0.000 0.623 23 A CB -1.867 17.159 19.000 0.043 0.000 0.818 23 A HN 0.151 nan 8.150 nan 0.000 0.443 24 T N -0.106 114.487 114.554 0.064 0.000 2.821 24 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 24 T C 2.037 176.766 174.700 0.048 0.000 1.046 24 T CA 1.524 63.655 62.100 0.052 0.000 1.139 24 T CB -0.249 68.647 68.868 0.047 0.000 0.871 24 T HN 0.606 nan 8.240 nan 0.000 0.454 25 Q N 0.059 119.899 119.800 0.066 0.000 2.077 25 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 25 Q C 2.209 178.242 176.000 0.055 0.000 0.989 25 Q CA 2.031 57.872 55.803 0.064 0.000 0.853 25 Q CB -0.290 28.498 28.738 0.083 0.000 0.907 25 Q HN 0.628 nan 8.270 nan 0.000 0.418 26 H N 0.791 119.860 119.070 -0.002 0.000 2.321 26 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 26 H C 1.706 177.015 175.328 -0.032 0.000 1.087 26 H CA 1.811 57.851 56.048 -0.014 0.000 1.319 26 H CB 0.195 29.952 29.762 -0.009 0.000 1.379 26 H HN 0.030 nan 8.280 nan 0.000 0.501 27 K N -0.570 119.793 120.400 -0.062 0.000 2.147 27 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 27 K C 2.053 178.548 176.600 -0.175 0.000 1.049 27 K CA 1.095 57.300 56.287 -0.136 0.000 0.936 27 K CB -0.100 32.387 32.500 -0.022 0.000 0.722 27 K HN 0.207 nan 8.250 nan 0.000 0.446 28 L N 0.595 121.733 121.223 -0.142 0.000 2.072 28 L HA -0.103 4.236 4.340 -0.000 0.000 0.205 28 L C 1.893 178.597 176.870 -0.277 0.000 1.079 28 L CA 1.421 56.149 54.840 -0.186 0.000 0.752 28 L CB -0.271 41.694 42.059 -0.156 0.000 0.906 28 L HN -0.133 nan 8.230 nan 0.000 0.436 29 V N 0.189 119.954 119.914 -0.249 0.000 2.343 29 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 29 V C 2.613 178.509 176.094 -0.330 0.000 1.051 29 V CA 2.018 64.144 62.300 -0.290 0.000 1.036 29 V CB -0.778 30.951 31.823 -0.157 0.000 0.654 29 V HN 0.643 nan 8.190 nan 0.000 0.451 30 E N -0.016 119.967 120.200 -0.361 0.000 2.118 30 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 30 E C 2.183 178.645 176.600 -0.230 0.000 0.992 30 E CA 1.560 57.773 56.400 -0.311 0.000 0.804 30 E CB -0.141 29.333 29.700 -0.377 0.000 0.741 30 E HN 0.447 nan 8.360 nan 0.000 0.458 31 L N 1.092 122.180 121.223 -0.225 0.000 2.017 31 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 31 L C 2.347 179.087 176.870 -0.217 0.000 1.073 31 L CA 2.347 57.081 54.840 -0.177 0.000 0.745 31 L CB -0.970 40.997 42.059 -0.154 0.000 0.894 31 L HN 0.176 nan 8.230 nan 0.000 0.432 32 A N -1.425 121.185 122.820 -0.350 0.000 1.972 32 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 32 A C 2.001 179.362 177.584 -0.371 0.000 1.169 32 A CA 2.086 53.834 52.037 -0.481 0.000 0.635 32 A CB -1.163 17.173 19.000 -1.106 0.000 0.810 32 A HN 0.627 nan 8.150 nan 0.000 0.446 33 T N -4.310 110.061 114.554 -0.305 0.000 3.176 33 T HA 0.391 4.741 4.350 -0.000 0.000 0.263 33 T C 1.115 175.740 174.700 -0.126 0.000 1.021 33 T CA 0.600 62.586 62.100 -0.190 0.000 0.905 33 T CB 0.427 69.200 68.868 -0.159 0.000 1.057 33 T HN 0.298 nan 8.240 nan 0.000 0.558 34 G N 0.176 108.902 108.800 -0.123 0.000 3.042 34 G HA2 0.473 4.433 3.960 -0.000 0.000 0.212 34 G HA3 0.473 4.433 3.960 -0.000 0.000 0.212 34 G C 1.152 176.023 174.900 -0.048 0.000 1.166 34 G CA -0.024 45.027 45.100 -0.081 0.000 0.767 34 G HN 1.059 nan 8.290 nan 0.000 0.546 35 G N -1.089 107.685 108.800 -0.043 0.000 2.255 35 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.196 35 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.196 35 G C 1.156 176.069 174.900 0.021 0.000 0.998 35 G CA 0.486 45.580 45.100 -0.011 0.000 0.656 35 G HN 0.544 nan 8.290 nan 0.000 0.490 36 V N 1.547 121.469 119.914 0.013 0.000 2.626 36 V HA 0.040 4.159 4.120 -0.000 0.000 0.252 36 V C 1.971 178.149 176.094 0.140 0.000 1.067 36 V CA 2.933 65.278 62.300 0.075 0.000 1.081 36 V CB 0.002 31.856 31.823 0.052 0.000 0.686 36 V HN 0.759 nan 8.190 nan 0.000 0.468 37 Q N -1.047 118.756 119.800 0.006 0.000 2.211 37 Q HA 0.176 4.515 4.340 -0.000 0.000 0.301 37 Q C 1.203 177.031 176.000 -0.286 0.000 0.884 37 Q CA 0.060 55.755 55.803 -0.180 0.000 1.115 37 Q CB 0.489 29.074 28.738 -0.255 0.000 1.217 37 Q HN 0.513 nan 8.270 nan 0.000 0.451 38 E N 2.057 122.218 120.200 -0.065 0.000 2.097 38 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 38 E C 1.457 178.038 176.600 -0.032 0.000 1.000 38 E CA 2.385 58.763 56.400 -0.036 0.000 0.804 38 E CB -0.371 29.356 29.700 0.046 0.000 0.740 38 E HN 0.745 nan 8.360 nan 0.000 0.454 39 W N 0.385 121.671 121.300 -0.024 0.000 2.350 39 W HA -0.152 4.507 4.660 -0.000 0.000 0.289 39 W C 1.855 178.346 176.519 -0.046 0.000 1.215 39 W CA 0.663 57.996 57.345 -0.020 0.000 1.236 39 W CB -1.047 28.410 29.460 -0.005 0.000 1.130 39 W HN 0.137 nan 8.180 nan 0.000 0.541 40 I N 2.196 122.191 120.570 -0.958 0.000 2.361 40 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 40 I C 2.869 178.542 176.117 -0.739 0.000 1.133 40 I CA 1.347 61.973 61.300 -1.123 0.000 1.413 40 I CB -0.160 36.945 38.000 -1.492 0.000 1.073 40 I HN -0.124 nan 8.210 nan 0.000 0.424 41 R N 0.438 120.671 120.500 -0.446 0.000 2.117 41 R HA -0.170 4.169 4.340 -0.000 0.000 0.243 41 R C 1.601 177.917 176.300 0.027 0.000 1.143 41 R CA 1.270 57.288 56.100 -0.137 0.000 0.968 41 R CB -0.407 29.873 30.300 -0.033 0.000 0.863 41 R HN 0.446 nan 8.270 nan 0.000 0.444 42 E N 0.525 120.739 120.200 0.024 0.000 2.478 42 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 42 E C 0.323 176.998 176.600 0.124 0.000 1.045 42 E CA 0.087 56.539 56.400 0.085 0.000 0.868 42 E CB 0.219 29.977 29.700 0.096 0.000 0.885 42 E HN 0.019 nan 8.360 nan 0.000 0.505 43 V N 4.159 124.156 119.914 0.137 0.000 2.585 43 V HA 0.025 4.145 4.120 -0.000 0.000 0.296 43 V C -2.124 174.116 176.094 0.243 0.000 1.035 43 V CA -1.122 61.314 62.300 0.227 0.000 1.084 43 V CB 0.446 32.442 31.823 0.288 0.000 0.953 43 V HN -0.001 nan 8.190 nan 0.000 0.483 44 P HA 0.254 nan 4.420 nan 0.000 0.267 44 P C 0.871 178.344 177.300 0.288 0.000 1.205 44 P CA 1.149 64.371 63.100 0.202 0.000 0.765 44 P CB 0.619 32.413 31.700 0.157 0.000 0.828 45 G N 2.480 111.421 108.800 0.235 0.000 2.217 45 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 45 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 45 G C -0.022 175.000 174.900 0.204 0.000 0.990 45 G CA -0.403 44.871 45.100 0.291 0.000 0.627 45 G HN 0.549 nan 8.290 nan 0.000 0.522 46 F N 2.417 122.261 119.950 -0.177 0.000 2.506 46 F HA 0.623 5.150 4.527 -0.000 0.000 0.371 46 F C 1.268 176.762 175.800 -0.511 0.000 1.078 46 F CA -0.387 57.105 58.000 -0.847 0.000 1.195 46 F CB 0.378 38.937 39.000 -0.735 0.000 1.099 46 F HN -0.007 nan 8.300 nan 0.000 0.548 47 L N 3.755 124.217 121.223 -1.268 0.000 2.349 47 L HA 0.236 4.576 4.340 -0.000 0.000 0.200 47 L C 0.425 176.594 176.870 -1.169 0.000 1.064 47 L CA 0.621 54.926 54.840 -0.892 0.000 0.821 47 L CB -0.254 41.516 42.059 -0.481 0.000 1.027 47 L HN 0.718 nan 8.230 nan 0.000 0.476 48 S N -1.145 113.672 115.700 -1.471 0.000 2.597 48 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 48 S C -1.331 172.969 174.600 -0.500 0.000 1.132 48 S CA -0.403 57.266 58.200 -0.886 0.000 0.835 48 S CB 1.927 64.901 63.200 -0.377 0.000 1.092 48 S HN 0.111 nan 8.310 nan 0.000 0.457 49 A N 1.367 124.164 122.820 -0.038 0.000 2.411 49 A HA 0.749 5.069 4.320 -0.000 0.000 0.285 49 A C -0.455 177.160 177.584 0.052 0.000 1.129 49 A CA -0.595 51.480 52.037 0.064 0.000 0.736 49 A CB 1.260 20.422 19.000 0.271 0.000 1.186 49 A HN 0.836 nan 8.150 nan 0.000 0.445 50 T N 2.931 117.470 114.554 -0.025 0.000 2.756 50 T HA 0.495 4.844 4.350 -0.000 0.000 0.290 50 T C -1.030 173.548 174.700 -0.203 0.000 0.985 50 T CA 0.232 62.295 62.100 -0.062 0.000 0.955 50 T CB -0.011 68.822 68.868 -0.060 0.000 0.930 50 T HN 0.399 nan 8.240 nan 0.000 0.451 51 Y N 2.734 122.951 120.300 -0.139 0.000 2.320 51 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 51 Y C 0.674 176.475 175.900 -0.164 0.000 1.055 51 Y CA -0.608 57.465 58.100 -0.046 0.000 1.143 51 Y CB 0.786 39.217 38.460 -0.049 0.000 1.193 51 Y HN 0.669 nan 8.280 nan 0.000 0.477 52 H N 0.496 119.640 119.070 0.123 0.000 2.679 52 H HA 0.737 5.293 4.556 -0.000 0.000 0.367 52 H C -0.809 174.573 175.328 0.090 0.000 1.162 52 H CA -1.108 54.992 56.048 0.086 0.000 1.181 52 H CB 1.512 31.301 29.762 0.045 0.000 1.693 52 H HN 0.710 nan 8.280 nan 0.000 0.538 53 A N 1.653 124.587 122.820 0.190 0.000 2.252 53 A HA 0.447 4.766 4.320 -0.000 0.000 0.309 53 A C 0.195 177.847 177.584 0.113 0.000 1.285 53 A CA -0.658 51.460 52.037 0.135 0.000 0.900 53 A CB -0.143 18.920 19.000 0.104 0.000 1.157 53 A HN 0.794 nan 8.150 nan 0.000 0.536 54 S N 2.124 117.881 115.700 0.094 0.000 2.568 54 S HA 0.134 4.604 4.470 -0.000 0.000 0.282 54 S C 1.286 175.915 174.600 0.049 0.000 1.338 54 S CA 0.362 58.598 58.200 0.059 0.000 1.045 54 S CB 0.495 63.723 63.200 0.047 0.000 0.873 54 S HN 1.253 nan 8.310 nan 0.000 0.516 55 T N -1.427 113.147 114.554 0.034 0.000 2.995 55 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 55 T C 0.969 175.684 174.700 0.024 0.000 1.091 55 T CA 1.038 63.155 62.100 0.028 0.000 1.128 55 T CB -0.714 68.164 68.868 0.018 0.000 0.891 55 T HN 0.818 nan 8.240 nan 0.000 0.492 56 D N 1.057 121.471 120.400 0.023 0.000 2.349 56 D HA 0.212 4.852 4.640 -0.000 0.000 0.224 56 D C 1.697 178.013 176.300 0.028 0.000 1.029 56 D CA 0.537 54.550 54.000 0.021 0.000 0.879 56 D CB -0.889 39.921 40.800 0.017 0.000 0.906 56 D HN 0.570 nan 8.370 nan 0.000 0.528 57 G N 0.003 108.825 108.800 0.036 0.000 2.184 57 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 57 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 57 G C 1.097 176.026 174.900 0.048 0.000 0.975 57 G CA 1.011 46.137 45.100 0.042 0.000 0.642 57 G HN 0.671 nan 8.290 nan 0.000 0.536 58 T N -3.082 111.500 114.554 0.048 0.000 3.060 58 T HA 0.725 5.075 4.350 -0.000 0.000 0.249 58 T C 0.796 175.537 174.700 0.070 0.000 1.079 58 T CA 1.297 63.428 62.100 0.051 0.000 1.013 58 T CB 0.665 69.557 68.868 0.040 0.000 0.975 58 T HN 1.868 nan 8.240 nan 0.000 0.518 59 A N 0.159 123.028 122.820 0.082 0.000 2.609 59 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 59 A C -1.503 176.167 177.584 0.143 0.000 1.096 59 A CA -0.735 51.372 52.037 0.116 0.000 0.684 59 A CB 1.697 20.755 19.000 0.097 0.000 1.282 59 A HN 0.212 nan 8.150 nan 0.000 0.412 60 V N 0.923 120.964 119.914 0.211 0.000 2.448 60 V HA 0.584 4.703 4.120 -0.000 0.000 0.295 60 V C -0.623 175.666 176.094 0.325 0.000 1.025 60 V CA -0.467 61.971 62.300 0.230 0.000 0.859 60 V CB 1.561 33.481 31.823 0.160 0.000 0.988 60 V HN 0.723 nan 8.190 nan 0.000 0.431 61 V N 4.146 124.218 119.914 0.263 0.000 2.495 61 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 61 V C -0.336 175.884 176.094 0.210 0.000 1.031 61 V CA -0.756 61.673 62.300 0.214 0.000 0.871 61 V CB 2.136 34.001 31.823 0.070 0.000 0.988 61 V HN 0.905 nan 8.190 nan 0.000 0.432 62 N N 3.013 121.771 118.700 0.096 0.000 2.424 62 N HA 0.263 5.003 4.740 -0.000 0.000 0.271 62 N C -1.340 174.167 175.510 -0.006 0.000 0.985 62 N CA -0.449 52.493 53.050 -0.180 0.000 0.921 62 N CB 1.059 39.295 38.487 -0.420 0.000 1.149 62 N HN 0.629 nan 8.380 nan 0.000 0.492 63 Y N 3.379 123.659 120.300 -0.032 0.000 2.454 63 Y HA 0.619 5.169 4.550 -0.001 0.000 0.345 63 Y C -0.745 175.128 175.900 -0.045 0.000 0.970 63 Y CA -0.823 57.264 58.100 -0.022 0.000 1.204 63 Y CB 0.347 38.839 38.460 0.055 0.000 1.122 63 Y HN 0.625 nan 8.280 nan 0.000 0.514 64 A N 6.390 128.976 122.820 -0.390 0.000 2.318 64 A HA 0.572 4.892 4.320 -0.000 0.000 0.324 64 A C -0.977 176.406 177.584 -0.334 0.000 1.170 64 A CA -0.798 51.093 52.037 -0.243 0.000 0.810 64 A CB 0.848 19.881 19.000 0.055 0.000 1.198 64 A HN 0.813 nan 8.150 nan 0.000 0.484 65 Q N 0.747 120.314 119.800 -0.388 0.000 2.293 65 Q HA 0.519 4.858 4.340 -0.000 0.000 0.261 65 Q C -1.719 174.056 176.000 -0.375 0.000 0.960 65 Q CA -0.007 55.612 55.803 -0.307 0.000 0.882 65 Q CB 2.036 30.605 28.738 -0.281 0.000 1.275 65 Q HN 0.754 nan 8.270 nan 0.000 0.445 66 W N 0.403 121.675 121.300 -0.046 0.000 3.032 66 W HA 0.277 4.937 4.660 -0.001 0.000 0.335 66 W C 0.732 177.300 176.519 0.081 0.000 1.154 66 W CA -0.426 56.965 57.345 0.077 0.000 1.204 66 W CB 1.512 31.130 29.460 0.262 0.000 1.416 66 W HN 0.670 nan 8.180 nan 0.000 0.521 67 E N 0.782 121.174 120.200 0.321 0.000 2.204 67 E HA -0.067 4.282 4.350 -0.000 0.000 0.194 67 E C 0.490 177.217 176.600 0.212 0.000 0.989 67 E CA 1.206 57.725 56.400 0.198 0.000 0.824 67 E CB 0.289 30.079 29.700 0.149 0.000 0.756 67 E HN 0.321 nan 8.360 nan 0.000 0.477 68 S N -1.818 114.041 115.700 0.264 0.000 2.595 68 S HA 0.126 4.596 4.470 -0.000 0.000 0.270 68 S C 0.331 174.926 174.600 -0.008 0.000 1.145 68 S CA -0.893 57.397 58.200 0.149 0.000 0.825 68 S CB 1.564 64.812 63.200 0.081 0.000 1.107 68 S HN 0.077 nan 8.310 nan 0.000 0.461 69 E N 0.482 120.521 120.200 -0.268 0.000 2.077 69 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 69 E C 1.803 178.145 176.600 -0.431 0.000 0.989 69 E CA 1.465 57.351 56.400 -0.858 0.000 0.800 69 E CB -0.192 29.084 29.700 -0.707 0.000 0.746 69 E HN 0.679 nan 8.360 nan 0.000 0.452 70 Q N -0.116 119.561 119.800 -0.203 0.000 2.050 70 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 70 Q C 2.089 178.037 176.000 -0.086 0.000 0.980 70 Q CA 1.559 57.286 55.803 -0.126 0.000 0.840 70 Q CB -0.193 28.510 28.738 -0.058 0.000 0.898 70 Q HN 0.366 nan 8.270 nan 0.000 0.424 71 A N -0.122 122.697 122.820 -0.001 0.000 1.933 71 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 71 A C 1.854 179.433 177.584 -0.009 0.000 1.175 71 A CA 1.401 53.498 52.037 0.100 0.000 0.628 71 A CB -0.976 18.193 19.000 0.281 0.000 0.814 71 A HN 0.686 nan 8.150 nan 0.000 0.444 72 Y N 0.571 120.644 120.300 -0.377 0.000 2.145 72 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 72 Y C 2.492 178.100 175.900 -0.487 0.000 1.145 72 Y CA 2.173 59.726 58.100 -0.911 0.000 1.148 72 Y CB -0.288 37.535 38.460 -1.062 0.000 0.981 72 Y HN 0.243 nan 8.280 nan 0.000 0.507 73 R N -0.693 119.550 120.500 -0.429 0.000 2.075 73 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 73 R C 2.202 178.341 176.300 -0.268 0.000 1.126 73 R CA 1.634 57.509 56.100 -0.374 0.000 0.963 73 R CB -0.609 29.558 30.300 -0.221 0.000 0.858 73 R HN 0.285 nan 8.270 nan 0.000 0.435 74 V N 1.216 121.028 119.914 -0.171 0.000 2.323 74 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 74 V C 1.279 177.343 176.094 -0.051 0.000 1.041 74 V CA 1.874 64.120 62.300 -0.091 0.000 1.025 74 V CB -0.429 31.373 31.823 -0.035 0.000 0.656 74 V HN 0.382 nan 8.190 nan 0.000 0.451 75 N N -1.720 116.980 118.700 -0.001 0.000 2.424 75 N HA 0.065 4.805 4.740 -0.000 0.000 0.178 75 N C 1.251 176.908 175.510 0.245 0.000 1.060 75 N CA 0.657 53.799 53.050 0.153 0.000 0.901 75 N CB 0.245 38.916 38.487 0.306 0.000 0.979 75 N HN 0.500 nan 8.380 nan 0.000 0.451 76 F N -0.192 119.666 119.950 -0.153 0.000 2.522 76 F HA 0.388 4.915 4.527 -0.000 0.000 0.275 76 F C 2.155 177.822 175.800 -0.222 0.000 0.890 76 F CA 0.298 58.231 58.000 -0.110 0.000 1.157 76 F CB -0.613 38.158 39.000 -0.381 0.000 1.117 76 F HN -0.120 nan 8.300 nan 0.000 0.787 77 G N 0.367 108.883 108.800 -0.475 0.000 2.469 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 77 G C 1.550 176.275 174.900 -0.292 0.000 1.150 77 G CA 0.940 45.794 45.100 -0.409 0.000 0.763 77 G HN 0.579 nan 8.290 nan 0.000 0.561 78 A N -0.550 122.132 122.820 -0.229 0.000 2.178 78 A HA 0.216 4.535 4.320 -0.000 0.000 0.211 78 A C 0.976 178.461 177.584 -0.165 0.000 1.157 78 A CA 0.337 52.275 52.037 -0.166 0.000 0.780 78 A CB 0.006 18.931 19.000 -0.125 0.000 0.828 78 A HN 0.304 nan 8.150 nan 0.000 0.476 79 D N 0.462 120.746 120.400 -0.194 0.000 2.312 79 D HA 0.170 4.810 4.640 -0.000 0.000 0.252 79 D C -1.547 174.583 176.300 -0.282 0.000 1.150 79 D CA -1.918 51.952 54.000 -0.218 0.000 0.870 79 D CB 1.471 42.159 40.800 -0.188 0.000 1.153 79 D HN 0.056 nan 8.370 nan 0.000 0.457 80 P HA -0.103 nan 4.420 nan 0.000 0.222 80 P C 0.953 178.077 177.300 -0.294 0.000 1.147 80 P CA 0.666 63.628 63.100 -0.231 0.000 0.790 80 P CB 0.311 31.902 31.700 -0.181 0.000 0.780 81 R N 0.402 120.619 120.500 -0.471 0.000 2.285 81 R HA -0.033 4.306 4.340 -0.000 0.000 0.213 81 R C 2.454 178.584 176.300 -0.284 0.000 1.068 81 R CA 1.434 57.166 56.100 -0.614 0.000 1.004 81 R CB -0.558 28.867 30.300 -1.459 0.000 0.873 81 R HN 0.369 nan 8.270 nan 0.000 0.467 82 S N 0.313 115.851 115.700 -0.271 0.000 2.406 82 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 82 S C 2.169 176.711 174.600 -0.097 0.000 1.020 82 S CA 0.698 58.730 58.200 -0.280 0.000 0.965 82 S CB 0.053 62.668 63.200 -0.974 0.000 0.798 82 S HN 0.329 nan 8.310 nan 0.000 0.488 83 A N 1.801 124.550 122.820 -0.119 0.000 1.968 83 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 83 A C 2.148 179.732 177.584 -0.000 0.000 1.169 83 A CA 1.072 53.083 52.037 -0.043 0.000 0.638 83 A CB -0.498 18.464 19.000 -0.064 0.000 0.812 83 A HN 0.588 nan 8.150 nan 0.000 0.446 84 E N -0.634 119.552 120.200 -0.024 0.000 2.051 84 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 84 E C 1.960 178.615 176.600 0.092 0.000 0.991 84 E CA 1.247 57.651 56.400 0.006 0.000 0.799 84 E CB -0.267 29.401 29.700 -0.053 0.000 0.748 84 E HN 0.504 nan 8.360 nan 0.000 0.449 85 L N 1.633 122.964 121.223 0.179 0.000 1.989 85 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 85 L C 2.423 179.429 176.870 0.226 0.000 1.071 85 L CA 1.841 56.842 54.840 0.267 0.000 0.749 85 L CB -0.404 41.918 42.059 0.439 0.000 0.890 85 L HN -0.049 nan 8.230 nan 0.000 0.431 86 R N -0.484 120.146 120.500 0.216 0.000 2.081 86 R HA -0.197 4.142 4.340 -0.000 0.000 0.235 86 R C 2.158 178.549 176.300 0.152 0.000 1.131 86 R CA 1.895 58.121 56.100 0.211 0.000 0.960 86 R CB -0.243 30.160 30.300 0.173 0.000 0.856 86 R HN 0.563 nan 8.270 nan 0.000 0.436 87 E N -0.038 120.225 120.200 0.104 0.000 2.058 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 87 E C 1.987 178.636 176.600 0.081 0.000 0.997 87 E CA 1.429 57.875 56.400 0.077 0.000 0.801 87 E CB -0.163 29.565 29.700 0.047 0.000 0.746 87 E HN 0.468 nan 8.360 nan 0.000 0.450 88 A N 1.120 123.992 122.820 0.086 0.000 1.865 88 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 88 A C 2.195 179.821 177.584 0.070 0.000 1.191 88 A CA 1.316 53.395 52.037 0.070 0.000 0.623 88 A CB -0.731 18.314 19.000 0.074 0.000 0.826 88 A HN 0.156 nan 8.150 nan 0.000 0.444 89 L N 0.428 121.715 121.223 0.107 0.000 2.217 89 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 89 L C 2.586 179.543 176.870 0.145 0.000 1.107 89 L CA 1.360 56.263 54.840 0.104 0.000 0.783 89 L CB -0.438 41.725 42.059 0.174 0.000 0.919 89 L HN 0.571 nan 8.230 nan 0.000 0.442 90 S N -1.398 114.396 115.700 0.156 0.000 2.603 90 S HA -0.052 4.418 4.470 -0.000 0.000 0.220 90 S C 1.930 176.585 174.600 0.091 0.000 0.967 90 S CA 0.434 58.718 58.200 0.140 0.000 0.920 90 S CB -0.171 63.106 63.200 0.129 0.000 0.773 90 S HN 0.478 nan 8.310 nan 0.000 0.529 91 S N 0.782 116.524 115.700 0.071 0.000 2.496 91 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 91 S C 0.502 175.126 174.600 0.040 0.000 0.996 91 S CA -0.414 57.815 58.200 0.049 0.000 0.927 91 S CB -0.669 62.553 63.200 0.038 0.000 0.774 91 S HN 0.429 nan 8.310 nan 0.000 0.524 92 L N 3.487 124.735 121.223 0.041 0.000 2.410 92 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 92 L C -2.597 174.294 176.870 0.035 0.000 1.152 92 L CA -1.886 52.971 54.840 0.028 0.000 0.855 92 L CB -0.066 42.002 42.059 0.015 0.000 1.129 92 L HN -0.010 nan 8.230 nan 0.000 0.463 93 P HA 0.287 nan 4.420 nan 0.000 0.268 93 P C 0.479 177.800 177.300 0.035 0.000 1.204 93 P CA 0.736 63.855 63.100 0.030 0.000 0.768 93 P CB 0.806 32.520 31.700 0.024 0.000 0.842 94 G N 1.876 110.700 108.800 0.040 0.000 2.213 94 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 94 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 94 G C -0.205 174.730 174.900 0.058 0.000 0.992 94 G CA -0.363 44.763 45.100 0.044 0.000 0.632 94 G HN 0.585 nan 8.290 nan 0.000 0.511 95 L N 2.376 123.640 121.223 0.068 0.000 2.385 95 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 95 L C 1.531 178.451 176.870 0.083 0.000 1.106 95 L CA -0.054 54.844 54.840 0.097 0.000 0.856 95 L CB 0.478 42.609 42.059 0.121 0.000 1.186 95 L HN 0.152 nan 8.230 nan 0.000 0.453 96 M N 3.743 123.390 119.600 0.079 0.000 2.502 96 M HA 0.404 4.884 4.480 -0.000 0.000 0.243 96 M C 0.765 177.097 176.300 0.053 0.000 1.130 96 M CA 0.207 55.543 55.300 0.059 0.000 1.055 96 M CB -0.851 31.780 32.600 0.052 0.000 1.457 96 M HN 0.643 nan 8.290 nan 0.000 0.488 97 G N 0.257 109.093 108.800 0.060 0.000 2.550 97 G HA2 0.566 4.525 3.960 -0.000 0.000 0.293 97 G HA3 0.566 4.525 3.960 -0.000 0.000 0.293 97 G C -3.106 171.821 174.900 0.045 0.000 1.402 97 G CA -0.739 44.386 45.100 0.042 0.000 0.784 97 G HN -0.090 nan 8.290 nan 0.000 0.482 98 P HA 0.378 nan 4.420 nan 0.000 0.277 98 P C -2.653 174.613 177.300 -0.056 0.000 1.240 98 P CA -1.145 61.960 63.100 0.008 0.000 0.798 98 P CB 0.608 32.312 31.700 0.007 0.000 0.979 99 P HA 0.158 nan 4.420 nan 0.000 0.267 99 P C -0.419 176.734 177.300 -0.245 0.000 1.200 99 P CA 0.312 63.185 63.100 -0.378 0.000 0.772 99 P CB 0.391 31.648 31.700 -0.739 0.000 0.855 100 K N 1.325 121.578 120.400 -0.244 0.000 2.244 100 K HA 0.747 5.067 4.320 -0.000 0.000 0.260 100 K C -0.593 175.865 176.600 -0.236 0.000 0.951 100 K CA -0.755 55.425 56.287 -0.179 0.000 0.826 100 K CB 2.119 34.543 32.500 -0.127 0.000 1.108 100 K HN 0.455 nan 8.250 nan 0.000 0.433 101 A N 2.128 124.791 122.820 -0.263 0.000 2.380 101 A HA 0.720 5.039 4.320 -0.000 0.000 0.315 101 A C -0.998 176.259 177.584 -0.544 0.000 1.101 101 A CA -0.721 51.056 52.037 -0.432 0.000 0.771 101 A CB 1.365 20.055 19.000 -0.516 0.000 1.287 101 A HN 0.407 nan 8.150 nan 0.000 0.436 102 V N 1.658 121.201 119.914 -0.619 0.000 2.531 102 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 102 V C -1.339 174.365 176.094 -0.649 0.000 1.034 102 V CA -0.294 61.700 62.300 -0.509 0.000 0.865 102 V CB 1.134 32.799 31.823 -0.263 0.000 0.995 102 V HN 0.699 nan 8.190 nan 0.000 0.424 103 F N 5.622 125.469 119.950 -0.171 0.000 2.422 103 F HA 0.869 5.396 4.527 -0.001 0.000 0.333 103 F C 0.318 175.931 175.800 -0.312 0.000 1.095 103 F CA -0.652 57.145 58.000 -0.338 0.000 1.038 103 F CB 1.685 40.582 39.000 -0.172 0.000 1.156 103 F HN 0.534 nan 8.300 nan 0.000 0.483 104 M N 0.069 119.483 119.600 -0.309 0.000 2.773 104 M HA 0.683 5.162 4.480 -0.000 0.000 0.270 104 M C -1.740 174.409 176.300 -0.252 0.000 1.238 104 M CA -0.646 54.533 55.300 -0.202 0.000 0.832 104 M CB 2.475 34.986 32.600 -0.148 0.000 1.672 104 M HN 0.325 nan 8.290 nan 0.000 0.480 105 T N 1.868 116.365 114.554 -0.094 0.000 2.848 105 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 105 T C -2.745 171.946 174.700 -0.014 0.000 0.995 105 T CA -0.919 61.160 62.100 -0.035 0.000 0.970 105 T CB 1.692 70.578 68.868 0.030 0.000 0.976 105 T HN 0.521 nan 8.240 nan 0.000 0.441 106 P HA 0.371 nan 4.420 nan 0.000 0.268 106 P C 0.323 177.633 177.300 0.018 0.000 1.204 106 P CA -0.408 62.703 63.100 0.018 0.000 0.768 106 P CB 0.887 32.606 31.700 0.033 0.000 0.842 107 R N 1.008 121.517 120.500 0.014 0.000 2.492 107 R HA 0.377 4.717 4.340 -0.000 0.000 0.219 107 R C 0.790 177.095 176.300 0.009 0.000 0.886 107 R CA 0.313 56.420 56.100 0.011 0.000 1.003 107 R CB 0.747 31.051 30.300 0.008 0.000 1.345 107 R HN 0.680 nan 8.270 nan 0.000 0.631 108 G N -0.289 108.514 108.800 0.006 0.000 2.632 108 G HA2 0.650 4.610 3.960 -0.000 0.000 0.292 108 G HA3 0.650 4.610 3.960 -0.000 0.000 0.292 108 G C -1.841 173.059 174.900 -0.000 0.000 1.465 108 G CA 0.102 45.203 45.100 0.003 0.000 0.824 108 G HN 0.204 nan 8.290 nan 0.000 0.509 109 A N 0.145 122.963 122.820 -0.003 0.000 2.589 109 A HA 0.794 5.114 4.320 -0.000 0.000 0.296 109 A C -1.338 176.240 177.584 -0.011 0.000 1.062 109 A CA -0.566 51.467 52.037 -0.008 0.000 0.686 109 A CB 1.222 20.219 19.000 -0.005 0.000 1.282 109 A HN 0.861 nan 8.150 nan 0.000 0.404 110 I N 1.872 122.433 120.570 -0.016 0.000 2.389 110 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 110 I C -1.078 175.028 176.117 -0.018 0.000 0.999 110 I CA -0.467 60.823 61.300 -0.015 0.000 1.129 110 I CB 1.486 39.476 38.000 -0.017 0.000 1.288 110 I HN 0.494 nan 8.210 nan 0.000 0.444 111 L N 7.428 128.642 121.223 -0.015 0.000 2.333 111 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 111 L C -1.920 174.942 176.870 -0.014 0.000 1.010 111 L CA -1.379 53.452 54.840 -0.016 0.000 0.818 111 L CB 0.865 42.916 42.059 -0.014 0.000 1.306 111 L HN 0.419 nan 8.230 nan 0.000 0.430 112 P HA 0.414 nan 4.420 nan 0.000 0.268 112 P C -0.668 176.626 177.300 -0.010 0.000 1.208 112 P CA -0.201 62.891 63.100 -0.013 0.000 0.777 112 P CB 1.277 32.969 31.700 -0.013 0.000 0.875 113 S N 0.000 115.694 115.700 -0.009 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517