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 3mw6_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAXTQETALG AALKSAVQTX SKKKQTEXIA DHIYGKYDVF KRFKPLALGI DATA SEQUENCE DQDLIAALPQ YDAALIARVL ANHCRRPRYL KALARGGKRF DLNNRFKGEV DATA SEQUENCE TPEEQAIAQN HPFVQQALQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.508 175.510 -0.004 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 Q N 0.568 120.363 119.800 -0.009 0.000 2.156 3 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 3 Q C 1.891 177.883 176.000 -0.013 0.000 0.995 3 Q CA 2.521 58.318 55.803 -0.010 0.000 0.877 3 Q CB -0.128 28.605 28.738 -0.009 0.000 0.920 3 Q HN 0.879 nan 8.270 nan 0.000 0.416 4 E N -0.481 119.711 120.200 -0.012 0.000 2.047 4 E HA -0.159 4.191 4.350 0.000 0.000 0.191 4 E C 1.796 178.385 176.600 -0.019 0.000 0.987 4 E CA 1.584 57.975 56.400 -0.014 0.000 0.799 4 E CB 0.146 29.839 29.700 -0.011 0.000 0.752 4 E HN 0.271 nan 8.360 nan 0.000 0.449 5 T N 0.690 115.233 114.554 -0.017 0.000 2.708 5 T HA -0.154 4.196 4.350 0.000 0.000 0.266 5 T C 1.897 176.583 174.700 -0.024 0.000 1.037 5 T CA 1.398 63.485 62.100 -0.021 0.000 1.146 5 T CB -0.395 68.463 68.868 -0.017 0.000 0.865 5 T HN 0.347 nan 8.240 nan 0.000 0.435 6 A N 1.245 124.054 122.820 -0.020 0.000 1.908 6 A HA -0.047 4.273 4.320 0.000 0.000 0.218 6 A C 2.262 179.832 177.584 -0.024 0.000 1.181 6 A CA 1.431 53.456 52.037 -0.020 0.000 0.627 6 A CB -0.851 18.140 19.000 -0.015 0.000 0.818 6 A HN 0.418 nan 8.150 nan 0.000 0.445 7 L N 0.104 121.312 121.223 -0.024 0.000 2.046 7 L HA -0.034 4.306 4.340 0.000 0.000 0.208 7 L C 2.398 179.244 176.870 -0.040 0.000 1.077 7 L CA 2.308 57.132 54.840 -0.028 0.000 0.747 7 L CB -1.007 41.037 42.059 -0.024 0.000 0.896 7 L HN 0.301 nan 8.230 nan 0.000 0.432 8 G N -1.016 107.756 108.800 -0.046 0.000 2.440 8 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 8 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 8 G C 1.587 176.445 174.900 -0.070 0.000 1.154 8 G CA 0.866 45.925 45.100 -0.070 0.000 0.767 8 G HN 0.642 nan 8.290 nan 0.000 0.552 9 A N 1.013 123.803 122.820 -0.049 0.000 1.930 9 A HA 0.350 4.670 4.320 0.000 0.000 0.217 9 A C 2.816 180.377 177.584 -0.037 0.000 1.175 9 A CA 2.086 54.098 52.037 -0.041 0.000 0.627 9 A CB -0.731 18.252 19.000 -0.029 0.000 0.815 9 A HN 0.760 nan 8.150 nan 0.000 0.443 10 A N -0.035 122.765 122.820 -0.033 0.000 1.877 10 A HA -0.071 4.249 4.320 0.000 0.000 0.216 10 A C 2.171 179.736 177.584 -0.031 0.000 1.186 10 A CA 1.566 53.587 52.037 -0.027 0.000 0.620 10 A CB -0.697 18.290 19.000 -0.022 0.000 0.822 10 A HN 0.462 nan 8.150 nan 0.000 0.443 11 L N -0.524 120.671 121.223 -0.047 0.000 2.012 11 L HA -0.238 4.103 4.340 0.000 0.000 0.210 11 L C 2.614 179.444 176.870 -0.067 0.000 1.073 11 L CA 2.064 56.869 54.840 -0.057 0.000 0.748 11 L CB -0.468 41.536 42.059 -0.093 0.000 0.891 11 L HN 0.503 nan 8.230 nan 0.000 0.431 12 K N 0.419 120.767 120.400 -0.088 0.000 1.987 12 K HA -0.250 4.071 4.320 0.000 0.000 0.216 12 K C 2.307 178.891 176.600 -0.026 0.000 1.051 12 K CA 2.221 58.464 56.287 -0.074 0.000 0.942 12 K CB -0.213 32.244 32.500 -0.071 0.000 0.722 12 K HN 0.357 nan 8.250 nan 0.000 0.444 13 S N 0.014 115.702 115.700 -0.020 0.000 2.442 13 S HA -0.091 4.379 4.470 0.000 0.000 0.236 13 S C 2.058 176.659 174.600 0.002 0.000 1.007 13 S CA 0.912 59.108 58.200 -0.007 0.000 0.965 13 S CB -0.284 62.911 63.200 -0.008 0.000 0.773 13 S HN 0.445 nan 8.310 nan 0.000 0.504 14 A N 2.036 124.857 122.820 0.000 0.000 1.897 14 A HA 0.106 4.426 4.320 0.000 0.000 0.215 14 A C 2.526 180.128 177.584 0.029 0.000 1.181 14 A CA 1.505 53.549 52.037 0.012 0.000 0.620 14 A CB -1.171 17.834 19.000 0.009 0.000 0.821 14 A HN 1.078 nan 8.150 nan 0.000 0.443 15 V N -1.914 118.025 119.914 0.042 0.000 2.427 15 V HA -0.241 3.879 4.120 0.000 0.000 0.248 15 V C 1.880 178.012 176.094 0.063 0.000 1.051 15 V CA 2.203 64.552 62.300 0.082 0.000 1.048 15 V CB -1.176 30.744 31.823 0.162 0.000 0.666 15 V HN 0.607 nan 8.190 nan 0.000 0.456 16 Q N 1.657 121.483 119.800 0.043 0.000 2.500 16 Q HA -0.000 4.340 4.340 0.000 0.000 0.213 16 Q C 1.316 177.332 176.000 0.026 0.000 0.974 16 Q CA 1.156 56.979 55.803 0.034 0.000 0.918 16 Q CB -0.350 28.401 28.738 0.022 0.000 0.980 16 Q HN 0.946 nan 8.270 nan 0.000 0.505 20 K N 2.214 122.621 120.400 0.013 0.000 2.152 20 K HA -0.165 4.155 4.320 0.000 0.000 0.206 20 K C 2.005 178.607 176.600 0.003 0.000 1.048 20 K CA 1.537 57.830 56.287 0.010 0.000 0.933 20 K CB -0.120 32.386 32.500 0.010 0.000 0.721 20 K HN 0.582 nan 8.250 nan 0.000 0.447 21 K N 1.632 122.035 120.400 0.005 0.000 2.009 21 K HA -0.229 4.091 4.320 0.000 0.000 0.210 21 K C 2.012 178.612 176.600 0.000 0.000 1.049 21 K CA 1.720 58.009 56.287 0.003 0.000 0.929 21 K CB 0.003 32.507 32.500 0.007 0.000 0.714 21 K HN -0.178 nan 8.250 nan 0.000 0.440 22 K N 0.936 121.339 120.400 0.005 0.000 2.032 22 K HA -0.157 4.163 4.320 0.000 0.000 0.209 22 K C 2.270 178.868 176.600 -0.002 0.000 1.048 22 K CA 1.772 58.062 56.287 0.006 0.000 0.927 22 K CB -0.137 32.371 32.500 0.014 0.000 0.712 22 K HN 0.273 nan 8.250 nan 0.000 0.441 23 Q N -0.627 119.173 119.800 -0.000 0.000 2.061 23 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 23 Q C 1.978 177.927 176.000 -0.085 0.000 0.984 23 Q CA 2.196 57.990 55.803 -0.016 0.000 0.846 23 Q CB -0.168 28.576 28.738 0.010 0.000 0.902 23 Q HN 0.387 nan 8.270 nan 0.000 0.421 24 T N 1.571 116.088 114.554 -0.061 0.000 2.652 24 T HA -0.183 4.167 4.350 0.000 0.000 0.267 24 T C 0.769 175.421 174.700 -0.079 0.000 1.039 24 T CA 1.481 63.534 62.100 -0.078 0.000 1.153 24 T CB -0.440 68.407 68.868 -0.036 0.000 0.863 24 T HN 0.514 nan 8.240 nan 0.000 0.428 28 A N 0.841 123.568 122.820 -0.155 0.000 1.877 28 A HA -0.264 4.056 4.320 0.000 0.000 0.216 28 A C 1.922 179.559 177.584 0.088 0.000 1.186 28 A CA 2.371 54.382 52.037 -0.043 0.000 0.620 28 A CB -0.640 18.421 19.000 0.103 0.000 0.822 28 A HN 0.601 nan 8.150 nan 0.000 0.443 29 D N -1.592 118.859 120.400 0.084 0.000 2.144 29 D HA -0.242 4.398 4.640 0.000 0.000 0.199 29 D C 1.760 178.113 176.300 0.088 0.000 0.984 29 D CA 1.441 55.504 54.000 0.106 0.000 0.834 29 D CB -0.324 40.507 40.800 0.051 0.000 0.955 29 D HN 0.561 nan 8.370 nan 0.000 0.465 30 H N 1.098 120.134 119.070 -0.056 0.000 2.321 30 H HA -0.047 4.509 4.556 0.000 0.000 0.300 30 H C 2.459 177.714 175.328 -0.121 0.000 1.087 30 H CA 1.123 57.136 56.048 -0.057 0.000 1.319 30 H CB -0.380 29.375 29.762 -0.011 0.000 1.379 30 H HN 0.245 nan 8.280 nan 0.000 0.501 31 I N -0.393 120.169 120.570 -0.012 0.000 2.202 31 I HA -0.305 3.865 4.170 0.000 0.000 0.242 31 I C 2.161 178.141 176.117 -0.228 0.000 1.091 31 I CA 1.102 62.269 61.300 -0.223 0.000 1.368 31 I CB -0.464 37.142 38.000 -0.656 0.000 1.058 31 I HN 0.191 nan 8.210 nan 0.000 0.410 32 Y N 0.552 120.793 120.300 -0.098 0.000 2.274 32 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 32 Y C 2.567 178.468 175.900 0.001 0.000 1.145 32 Y CA 1.139 59.228 58.100 -0.018 0.000 1.203 32 Y CB -0.556 37.911 38.460 0.012 0.000 0.984 32 Y HN 0.153 nan 8.280 nan 0.000 0.533 33 G N -0.657 108.209 108.800 0.110 0.000 2.511 33 G HA2 -0.182 3.779 3.960 0.000 0.000 0.217 33 G HA3 -0.182 3.779 3.960 0.000 0.000 0.217 33 G C 1.554 176.428 174.900 -0.043 0.000 1.133 33 G CA 0.604 45.722 45.100 0.030 0.000 0.792 33 G HN 0.297 nan 8.290 nan 0.000 0.539 34 K N -1.003 119.326 120.400 -0.119 0.000 2.367 34 K HA 0.202 4.522 4.320 0.000 0.000 0.195 34 K C -0.689 175.668 176.600 -0.405 0.000 1.060 34 K CA -0.277 55.822 56.287 -0.313 0.000 1.022 34 K CB 0.364 32.575 32.500 -0.482 0.000 0.894 34 K HN 0.314 nan 8.250 nan 0.000 0.540 35 Y N 1.153 121.480 120.300 0.046 0.000 2.338 35 Y HA 0.154 4.704 4.550 0.000 0.000 0.328 35 Y C 0.136 176.104 175.900 0.113 0.000 0.965 35 Y CA -1.163 56.988 58.100 0.085 0.000 1.208 35 Y CB 1.831 40.367 38.460 0.127 0.000 1.132 35 Y HN -0.012 nan 8.280 nan 0.000 0.469 36 D N 1.423 121.959 120.400 0.227 0.000 2.182 36 D HA -0.172 4.468 4.640 0.000 0.000 0.201 36 D C 2.228 178.593 176.300 0.109 0.000 0.986 36 D CA 1.603 55.689 54.000 0.144 0.000 0.847 36 D CB 0.068 40.923 40.800 0.091 0.000 0.942 36 D HN 0.501 nan 8.370 nan 0.000 0.467 37 V N -1.830 118.145 119.914 0.102 0.000 2.594 37 V HA -0.192 3.928 4.120 0.000 0.000 0.253 37 V C 2.049 178.054 176.094 -0.150 0.000 1.069 37 V CA 1.259 63.528 62.300 -0.051 0.000 1.082 37 V CB -0.992 30.787 31.823 -0.074 0.000 0.680 37 V HN -0.034 nan 8.190 nan 0.000 0.469 38 F N 0.726 120.605 119.950 -0.119 0.000 2.179 38 F HA 0.150 4.677 4.527 0.000 0.000 0.292 38 F C 2.582 178.313 175.800 -0.114 0.000 1.089 38 F CA 1.903 59.723 58.000 -0.300 0.000 1.295 38 F CB -0.355 38.324 39.000 -0.536 0.000 1.041 38 F HN 0.004 nan 8.300 nan 0.000 0.487 39 K N 0.430 120.989 120.400 0.264 0.000 2.103 39 K HA -0.134 4.186 4.320 0.000 0.000 0.207 39 K C 1.728 178.474 176.600 0.242 0.000 1.048 39 K CA 1.330 57.783 56.287 0.276 0.000 0.930 39 K CB -0.014 32.619 32.500 0.221 0.000 0.716 39 K HN 0.171 nan 8.250 nan 0.000 0.444 40 R N -0.666 119.932 120.500 0.164 0.000 2.334 40 R HA 0.074 4.414 4.340 0.000 0.000 0.216 40 R C -0.418 176.054 176.300 0.288 0.000 0.905 40 R CA -0.086 56.129 56.100 0.190 0.000 1.064 40 R CB 0.132 30.471 30.300 0.064 0.000 1.046 40 R HN 0.103 nan 8.270 nan 0.000 0.508 41 F N 1.428 121.482 119.950 0.173 0.000 2.969 41 F HA -0.298 4.230 4.527 0.000 0.000 0.273 41 F C -0.083 175.771 175.800 0.089 0.000 0.986 41 F CA 0.841 58.968 58.000 0.211 0.000 0.926 41 F CB -1.233 37.863 39.000 0.160 0.000 0.887 41 F HN -0.065 nan 8.300 nan 0.000 0.816 42 K N 0.609 121.060 120.400 0.086 0.000 2.118 42 K HA 0.405 4.725 4.320 0.000 0.000 0.267 42 K C -2.227 174.438 176.600 0.109 0.000 0.991 42 K CA -1.788 54.479 56.287 -0.034 0.000 0.916 42 K CB 0.761 33.035 32.500 -0.376 0.000 1.041 42 K HN -0.176 nan 8.250 nan 0.000 0.455 43 P HA -0.025 nan 4.420 nan 0.000 0.262 43 P C -0.704 176.742 177.300 0.244 0.000 1.182 43 P CA 0.418 63.580 63.100 0.103 0.000 0.761 43 P CB 0.374 32.111 31.700 0.061 0.000 0.795 44 L N 2.226 123.602 121.223 0.254 0.000 2.343 44 L HA 0.551 4.891 4.340 0.000 0.000 0.275 44 L C 0.897 177.821 176.870 0.091 0.000 1.056 44 L CA -1.162 53.744 54.840 0.110 0.000 0.804 44 L CB 0.987 43.018 42.059 -0.046 0.000 1.203 44 L HN 0.351 nan 8.230 nan 0.000 0.440 45 A N 3.208 126.061 122.820 0.055 0.000 2.555 45 A HA 0.227 4.547 4.320 0.000 0.000 0.233 45 A C 0.105 177.705 177.584 0.026 0.000 1.060 45 A CA -0.253 51.802 52.037 0.030 0.000 0.759 45 A CB -0.114 18.895 19.000 0.016 0.000 0.995 45 A HN 0.633 nan 8.150 nan 0.000 0.506 46 L N 1.286 122.521 121.223 0.021 0.000 2.483 46 L HA 0.317 4.657 4.340 0.000 0.000 0.276 46 L C 1.588 178.465 176.870 0.012 0.000 1.213 46 L CA 1.052 55.905 54.840 0.021 0.000 0.843 46 L CB -0.105 41.963 42.059 0.016 0.000 1.107 46 L HN 1.253 nan 8.230 nan 0.000 0.487 47 G N 2.868 111.676 108.800 0.013 0.000 2.179 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 47 G C 0.690 175.589 174.900 -0.002 0.000 1.010 47 G CA 0.473 45.576 45.100 0.005 0.000 0.736 47 G HN 0.733 nan 8.290 nan 0.000 0.513 48 I N 0.775 121.343 120.570 -0.003 0.000 3.176 48 I HA -0.059 4.111 4.170 0.000 0.000 0.275 48 I C 2.408 178.516 176.117 -0.016 0.000 1.298 48 I CA 1.461 62.752 61.300 -0.016 0.000 1.445 48 I CB -0.032 37.954 38.000 -0.023 0.000 1.075 48 I HN 0.423 nan 8.210 nan 0.000 0.482 49 D N 0.057 120.453 120.400 -0.007 0.000 2.117 49 D HA -0.264 4.377 4.640 0.000 0.000 0.198 49 D C 1.756 178.045 176.300 -0.020 0.000 0.982 49 D CA 1.159 55.152 54.000 -0.013 0.000 0.828 49 D CB -0.514 40.283 40.800 -0.005 0.000 0.967 49 D HN 0.289 nan 8.370 nan 0.000 0.464 50 Q N 0.561 120.353 119.800 -0.014 0.000 2.084 50 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 50 Q C 1.692 177.680 176.000 -0.020 0.000 0.978 50 Q CA 1.301 57.096 55.803 -0.013 0.000 0.844 50 Q CB -0.368 28.365 28.738 -0.008 0.000 0.898 50 Q HN 0.460 nan 8.270 nan 0.000 0.426 51 D N 0.355 120.738 120.400 -0.028 0.000 2.117 51 D HA -0.121 4.519 4.640 0.000 0.000 0.197 51 D C 1.979 178.248 176.300 -0.052 0.000 0.987 51 D CA 0.559 54.536 54.000 -0.038 0.000 0.829 51 D CB -0.085 40.683 40.800 -0.053 0.000 0.961 51 D HN 0.087 nan 8.370 nan 0.000 0.460 52 L N 0.729 121.910 121.223 -0.071 0.000 2.027 52 L HA -0.032 4.308 4.340 0.000 0.000 0.206 52 L C 2.323 179.170 176.870 -0.039 0.000 1.074 52 L CA 1.053 55.841 54.840 -0.087 0.000 0.745 52 L CB -0.656 41.335 42.059 -0.113 0.000 0.898 52 L HN 0.023 nan 8.230 nan 0.000 0.433 53 I N -0.958 119.595 120.570 -0.028 0.000 2.226 53 I HA -0.314 3.856 4.170 0.000 0.000 0.245 53 I C 2.475 178.586 176.117 -0.010 0.000 1.100 53 I CA 1.241 62.534 61.300 -0.012 0.000 1.374 53 I CB -0.445 37.549 38.000 -0.009 0.000 1.057 53 I HN 0.246 nan 8.210 nan 0.000 0.413 54 A N 0.434 123.247 122.820 -0.011 0.000 1.929 54 A HA -0.038 4.282 4.320 0.000 0.000 0.216 54 A C 2.458 180.040 177.584 -0.003 0.000 1.176 54 A CA 1.517 53.549 52.037 -0.008 0.000 0.628 54 A CB -0.662 18.334 19.000 -0.006 0.000 0.816 54 A HN 0.413 nan 8.150 nan 0.000 0.444 55 A N -1.051 121.773 122.820 0.006 0.000 2.119 55 A HA 0.342 4.662 4.320 0.000 0.000 0.217 55 A C 0.958 178.548 177.584 0.010 0.000 1.153 55 A CA 0.652 52.709 52.037 0.033 0.000 0.692 55 A CB -0.253 18.802 19.000 0.092 0.000 0.799 55 A HN 0.411 nan 8.150 nan 0.000 0.458 56 L N -0.514 120.699 121.223 -0.017 0.000 2.529 56 L HA 0.259 4.599 4.340 0.000 0.000 0.246 56 L C -2.196 174.619 176.870 -0.092 0.000 1.394 56 L CA -1.358 53.441 54.840 -0.069 0.000 0.906 56 L CB 1.626 43.684 42.059 -0.001 0.000 1.170 56 L HN 0.028 nan 8.230 nan 0.000 0.501 57 P HA -0.182 nan 4.420 nan 0.000 0.222 57 P C 1.458 178.681 177.300 -0.129 0.000 1.147 57 P CA 0.855 63.904 63.100 -0.085 0.000 0.790 57 P CB 0.180 31.839 31.700 -0.069 0.000 0.780 58 Q N -0.929 118.714 119.800 -0.260 0.000 2.297 58 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 58 Q C 0.165 175.994 176.000 -0.284 0.000 0.962 58 Q CA 1.024 56.631 55.803 -0.328 0.000 0.879 58 Q CB -0.964 27.487 28.738 -0.478 0.000 0.947 58 Q HN 0.327 nan 8.270 nan 0.000 0.462 59 Y N 1.452 121.727 120.300 -0.043 0.000 2.352 59 Y HA 0.222 4.772 4.550 0.000 0.000 0.326 59 Y C 0.247 176.125 175.900 -0.036 0.000 1.166 59 Y CA -1.399 56.675 58.100 -0.043 0.000 1.182 59 Y CB 0.893 39.311 38.460 -0.070 0.000 1.216 59 Y HN -0.062 nan 8.280 nan 0.000 0.474 60 D N 1.866 122.361 120.400 0.159 0.000 2.451 60 D HA 0.002 4.642 4.640 0.000 0.000 0.254 60 D C 0.863 177.194 176.300 0.052 0.000 1.204 60 D CA 0.452 54.497 54.000 0.074 0.000 0.896 60 D CB 1.213 42.044 40.800 0.052 0.000 1.136 60 D HN 0.743 nan 8.370 nan 0.000 0.499 61 A N 4.606 127.446 122.820 0.034 0.000 1.927 61 A HA -0.193 4.127 4.320 0.000 0.000 0.220 61 A C 2.168 179.755 177.584 0.005 0.000 1.185 61 A CA 2.258 54.305 52.037 0.017 0.000 0.639 61 A CB -0.696 18.309 19.000 0.010 0.000 0.820 61 A HN 0.693 nan 8.150 nan 0.000 0.451 62 A N -0.557 122.268 122.820 0.007 0.000 1.933 62 A HA -0.014 4.306 4.320 0.000 0.000 0.218 62 A C 2.158 179.739 177.584 -0.006 0.000 1.175 62 A CA 1.502 53.541 52.037 0.002 0.000 0.628 62 A CB -0.524 18.479 19.000 0.006 0.000 0.814 62 A HN 0.494 nan 8.150 nan 0.000 0.444 63 L N -0.739 120.478 121.223 -0.009 0.000 2.109 63 L HA -0.095 4.245 4.340 0.000 0.000 0.207 63 L C 2.405 179.239 176.870 -0.060 0.000 1.086 63 L CA 0.806 55.627 54.840 -0.031 0.000 0.760 63 L CB -0.437 41.600 42.059 -0.036 0.000 0.910 63 L HN 0.354 nan 8.230 nan 0.000 0.437 64 I N 0.123 120.659 120.570 -0.058 0.000 2.208 64 I HA -0.313 3.857 4.170 0.000 0.000 0.245 64 I C 2.760 178.836 176.117 -0.070 0.000 1.097 64 I CA 1.286 62.534 61.300 -0.087 0.000 1.363 64 I CB -0.352 37.614 38.000 -0.057 0.000 1.051 64 I HN 0.222 nan 8.210 nan 0.000 0.413 65 A N 0.584 123.382 122.820 -0.036 0.000 1.930 65 A HA -0.228 4.092 4.320 0.000 0.000 0.217 65 A C 2.419 179.997 177.584 -0.010 0.000 1.175 65 A CA 1.575 53.601 52.037 -0.018 0.000 0.627 65 A CB -0.587 18.409 19.000 -0.006 0.000 0.815 65 A HN 0.386 nan 8.150 nan 0.000 0.443 66 R N -0.331 120.161 120.500 -0.013 0.000 2.075 66 R HA -0.081 4.259 4.340 0.000 0.000 0.232 66 R C 1.825 178.126 176.300 0.001 0.000 1.126 66 R CA 1.776 57.875 56.100 -0.001 0.000 0.963 66 R CB -0.406 29.892 30.300 -0.004 0.000 0.858 66 R HN 0.266 nan 8.270 nan 0.000 0.435 67 V N 1.509 121.404 119.914 -0.031 0.000 2.307 67 V HA -0.235 3.885 4.120 0.000 0.000 0.245 67 V C 2.344 178.437 176.094 -0.002 0.000 1.045 67 V CA 1.587 63.865 62.300 -0.035 0.000 1.024 67 V CB -0.569 31.179 31.823 -0.126 0.000 0.651 67 V HN 0.354 nan 8.190 nan 0.000 0.449 68 L N 1.090 122.296 121.223 -0.029 0.000 2.013 68 L HA -0.199 4.141 4.340 0.000 0.000 0.212 68 L C 2.439 179.349 176.870 0.066 0.000 1.073 68 L CA 2.644 57.504 54.840 0.033 0.000 0.753 68 L CB -1.031 41.035 42.059 0.012 0.000 0.890 68 L HN 0.249 nan 8.230 nan 0.000 0.432 69 A N -0.749 122.097 122.820 0.043 0.000 1.933 69 A HA -0.200 4.120 4.320 0.000 0.000 0.218 69 A C 2.053 179.679 177.584 0.071 0.000 1.175 69 A CA 1.771 53.837 52.037 0.049 0.000 0.628 69 A CB -0.741 18.283 19.000 0.040 0.000 0.814 69 A HN 0.639 nan 8.150 nan 0.000 0.444 70 N N -0.820 117.933 118.700 0.088 0.000 2.142 70 N HA -0.147 4.593 4.740 0.000 0.000 0.186 70 N C 1.611 177.214 175.510 0.156 0.000 1.023 70 N CA 1.673 54.792 53.050 0.115 0.000 0.852 70 N CB -0.724 37.832 38.487 0.116 0.000 0.998 70 N HN 0.804 nan 8.380 nan 0.000 0.424 71 H N 0.465 119.588 119.070 0.088 0.000 2.289 71 H HA -0.019 4.537 4.556 0.000 0.000 0.296 71 H C 1.584 176.912 175.328 -0.001 0.000 1.091 71 H CA 2.052 58.169 56.048 0.115 0.000 1.274 71 H CB -0.354 29.443 29.762 0.058 0.000 1.364 71 H HN 0.148 nan 8.280 nan 0.000 0.490 72 C N 1.461 120.681 119.300 -0.133 0.000 2.491 72 C HA 0.052 4.512 4.460 0.000 0.000 0.277 72 C C 2.147 177.180 174.990 0.072 0.000 1.455 72 C CA 0.854 59.697 59.018 -0.291 0.000 1.758 72 C CB -1.253 26.364 27.740 -0.205 0.000 1.745 72 C HN 0.674 nan 8.230 nan 0.000 0.558 73 R N 0.021 120.571 120.500 0.082 0.000 2.362 73 R HA 0.206 4.546 4.340 0.000 0.000 0.227 73 R C 0.501 176.893 176.300 0.153 0.000 0.905 73 R CA -0.332 55.849 56.100 0.135 0.000 1.067 73 R CB -0.112 30.269 30.300 0.135 0.000 1.078 73 R HN 0.353 nan 8.270 nan 0.000 0.516 74 R N 1.943 122.511 120.500 0.113 0.000 2.623 74 R HA 0.065 4.405 4.340 0.000 0.000 0.271 74 R C -1.753 174.546 176.300 -0.002 0.000 1.043 74 R CA -1.436 54.698 56.100 0.057 0.000 1.083 74 R CB 0.505 30.859 30.300 0.090 0.000 0.974 74 R HN -0.036 nan 8.270 nan 0.000 0.436 75 P HA -0.137 nan 4.420 nan 0.000 0.216 75 P C 0.815 177.993 177.300 -0.203 0.000 1.150 75 P CA 1.364 64.294 63.100 -0.284 0.000 0.837 75 P CB 0.116 31.378 31.700 -0.730 0.000 0.786 76 R N -2.025 118.272 120.500 -0.339 0.000 2.120 76 R HA -0.175 4.166 4.340 0.000 0.000 0.234 76 R C 2.374 178.592 176.300 -0.136 0.000 1.123 76 R CA 1.292 57.148 56.100 -0.407 0.000 0.975 76 R CB -0.952 28.749 30.300 -0.997 0.000 0.866 76 R HN 0.269 nan 8.270 nan 0.000 0.446 77 Y N 1.093 121.346 120.300 -0.079 0.000 2.220 77 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 77 Y C 2.079 177.987 175.900 0.013 0.000 1.129 77 Y CA 1.132 59.281 58.100 0.083 0.000 1.161 77 Y CB -0.104 38.381 38.460 0.040 0.000 0.997 77 Y HN -0.083 nan 8.280 nan 0.000 0.522 78 L N 0.576 121.811 121.223 0.019 0.000 2.079 78 L HA -0.259 4.081 4.340 0.000 0.000 0.210 78 L C 2.146 178.959 176.870 -0.096 0.000 1.081 78 L CA 1.885 56.680 54.840 -0.075 0.000 0.752 78 L CB -1.145 40.832 42.059 -0.138 0.000 0.896 78 L HN 0.310 nan 8.230 nan 0.000 0.433 79 K N -0.597 119.758 120.400 -0.076 0.000 2.097 79 K HA -0.090 4.230 4.320 0.000 0.000 0.205 79 K C 2.108 178.654 176.600 -0.090 0.000 1.050 79 K CA 1.194 57.443 56.287 -0.065 0.000 0.938 79 K CB -0.018 32.443 32.500 -0.065 0.000 0.718 79 K HN 0.259 nan 8.250 nan 0.000 0.442 80 A N 1.475 124.214 122.820 -0.134 0.000 1.930 80 A HA -0.109 4.211 4.320 0.000 0.000 0.217 80 A C 2.103 179.575 177.584 -0.188 0.000 1.175 80 A CA 1.127 53.076 52.037 -0.147 0.000 0.627 80 A CB -0.500 18.399 19.000 -0.167 0.000 0.815 80 A HN 0.137 nan 8.150 nan 0.000 0.443 81 L N -0.923 120.135 121.223 -0.274 0.000 2.056 81 L HA -0.149 4.191 4.340 0.000 0.000 0.207 81 L C 3.110 179.917 176.870 -0.104 0.000 1.078 81 L CA 0.962 55.676 54.840 -0.210 0.000 0.749 81 L CB -0.586 41.342 42.059 -0.219 0.000 0.901 81 L HN 0.433 nan 8.230 nan 0.000 0.433 82 A N 0.284 123.056 122.820 -0.080 0.000 1.940 82 A HA -0.266 4.054 4.320 0.000 0.000 0.219 82 A C 2.425 179.987 177.584 -0.035 0.000 1.176 82 A CA 1.901 53.914 52.037 -0.040 0.000 0.631 82 A CB -0.630 18.358 19.000 -0.020 0.000 0.814 82 A HN 0.381 nan 8.150 nan 0.000 0.446 83 R N -0.715 119.760 120.500 -0.042 0.000 2.120 83 R HA 0.128 4.468 4.340 0.000 0.000 0.234 83 R C 1.247 177.530 176.300 -0.028 0.000 1.123 83 R CA 1.112 57.195 56.100 -0.029 0.000 0.975 83 R CB -0.495 29.790 30.300 -0.026 0.000 0.866 83 R HN 0.838 nan 8.270 nan 0.000 0.446 84 G N -1.075 107.702 108.800 -0.039 0.000 2.642 84 G HA2 0.075 4.035 3.960 0.000 0.000 0.231 84 G HA3 0.075 4.035 3.960 0.000 0.000 0.231 84 G C 0.323 175.206 174.900 -0.029 0.000 1.338 84 G CA -0.371 44.707 45.100 -0.037 0.000 0.883 84 G HN 1.042 nan 8.290 nan 0.000 0.570 85 G N -1.298 107.471 108.800 -0.051 0.000 2.568 85 G HA2 0.227 4.188 3.960 0.000 0.000 0.222 85 G HA3 0.227 4.188 3.960 0.000 0.000 0.222 85 G C 0.039 174.859 174.900 -0.132 0.000 1.321 85 G CA 0.578 45.628 45.100 -0.083 0.000 0.893 85 G HN 1.436 nan 8.290 nan 0.000 0.569 86 K N 0.935 121.184 120.400 -0.251 0.000 2.380 86 K HA 0.315 4.635 4.320 0.000 0.000 0.267 86 K C 1.085 177.534 176.600 -0.252 0.000 0.990 86 K CA 0.133 56.144 56.287 -0.459 0.000 0.946 86 K CB 0.457 32.278 32.500 -1.131 0.000 0.937 86 K HN 0.590 nan 8.250 nan 0.000 0.491 87 R N 0.748 121.086 120.500 -0.270 0.000 2.674 87 R HA 0.488 4.828 4.340 0.000 0.000 0.266 87 R C -0.451 175.712 176.300 -0.229 0.000 1.016 87 R CA -0.592 55.474 56.100 -0.057 0.000 1.062 87 R CB 0.794 31.088 30.300 -0.011 0.000 1.142 87 R HN 0.353 nan 8.270 nan 0.000 0.517 88 F N 0.391 120.370 119.950 0.048 0.000 2.540 88 F HA 0.196 4.723 4.527 -0.000 0.000 0.317 88 F C 0.156 175.966 175.800 0.017 0.000 1.104 88 F CA -0.986 57.060 58.000 0.076 0.000 0.913 88 F CB 1.678 40.724 39.000 0.078 0.000 1.170 88 F HN 0.571 nan 8.300 nan 0.000 0.450 89 D N 1.381 121.876 120.400 0.159 0.000 2.466 89 D HA 0.197 4.837 4.640 0.000 0.000 0.262 89 D C 0.958 177.298 176.300 0.067 0.000 1.177 89 D CA -0.492 53.550 54.000 0.071 0.000 1.035 89 D CB 0.587 41.411 40.800 0.040 0.000 1.105 89 D HN 0.515 nan 8.370 nan 0.000 0.551 90 L N -0.687 120.527 121.223 -0.015 0.000 2.261 90 L HA -0.121 4.219 4.340 0.000 0.000 0.216 90 L C 1.108 178.036 176.870 0.097 0.000 1.114 90 L CA 1.139 55.934 54.840 -0.075 0.000 0.777 90 L CB -0.800 41.097 42.059 -0.269 0.000 0.910 90 L HN 0.396 nan 8.230 nan 0.000 0.440 91 N N -0.167 118.594 118.700 0.101 0.000 2.314 91 N HA -0.029 4.711 4.740 0.000 0.000 0.200 91 N C 0.170 175.757 175.510 0.130 0.000 1.135 91 N CA -0.130 52.991 53.050 0.119 0.000 0.835 91 N CB 0.092 38.628 38.487 0.081 0.000 0.989 91 N HN 0.154 nan 8.380 nan 0.000 0.478 92 N N 1.224 120.028 118.700 0.174 0.000 2.758 92 N HA -0.191 4.549 4.740 0.000 0.000 0.248 92 N C -1.247 174.442 175.510 0.300 0.000 1.076 92 N CA 0.696 53.899 53.050 0.255 0.000 0.696 92 N CB -0.707 37.870 38.487 0.150 0.000 0.979 92 N HN 0.413 nan 8.380 nan 0.000 0.550 93 R N -0.145 120.487 120.500 0.220 0.000 2.740 93 R HA 0.389 4.729 4.340 0.000 0.000 0.282 93 R C 0.059 176.371 176.300 0.020 0.000 0.969 93 R CA -0.802 55.323 56.100 0.041 0.000 0.918 93 R CB 0.686 30.976 30.300 -0.018 0.000 1.175 93 R HN -0.096 nan 8.270 nan 0.000 0.464 94 F N 1.882 121.683 119.950 -0.248 0.000 2.629 94 F HA 0.016 4.543 4.527 0.000 0.000 0.377 94 F C 0.818 176.479 175.800 -0.233 0.000 1.101 94 F CA 0.350 58.103 58.000 -0.412 0.000 1.301 94 F CB 0.064 38.885 39.000 -0.298 0.000 1.062 94 F HN 0.316 nan 8.300 nan 0.000 0.583 95 K N 2.275 122.648 120.400 -0.045 0.000 2.790 95 K HA 0.481 4.801 4.320 0.000 0.000 0.253 95 K C -0.036 176.529 176.600 -0.058 0.000 1.082 95 K CA 0.184 56.455 56.287 -0.026 0.000 1.067 95 K CB 0.560 33.058 32.500 -0.004 0.000 1.284 95 K HN 0.944 nan 8.250 nan 0.000 0.529 96 G N 2.253 111.013 108.800 -0.067 0.000 2.681 96 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 96 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 96 G C -1.219 173.603 174.900 -0.130 0.000 1.353 96 G CA 0.097 45.151 45.100 -0.075 0.000 0.872 96 G HN 0.649 nan 8.290 nan 0.000 0.557 97 E N -2.122 118.017 120.200 -0.102 0.000 2.437 97 E HA 0.525 4.875 4.350 0.000 0.000 0.280 97 E C -0.995 175.564 176.600 -0.069 0.000 1.044 97 E CA -0.794 55.534 56.400 -0.121 0.000 0.826 97 E CB 1.357 30.976 29.700 -0.136 0.000 1.358 97 E HN 1.066 nan 8.360 nan 0.000 0.459 98 V N 2.026 121.902 119.914 -0.064 0.000 2.427 98 V HA 0.197 4.317 4.120 0.000 0.000 0.268 98 V C 0.881 176.950 176.094 -0.041 0.000 1.046 98 V CA 0.135 62.410 62.300 -0.041 0.000 0.970 98 V CB 0.313 32.109 31.823 -0.044 0.000 1.001 98 V HN 0.813 nan 8.190 nan 0.000 0.476 99 T N 4.030 118.566 114.554 -0.029 0.000 2.766 99 T HA 0.221 4.571 4.350 0.000 0.000 0.295 99 T C -1.619 173.067 174.700 -0.023 0.000 1.024 99 T CA -1.404 60.681 62.100 -0.026 0.000 1.018 99 T CB 0.966 69.823 68.868 -0.018 0.000 1.002 99 T HN 0.411 nan 8.240 nan 0.000 0.532 100 P HA -0.041 nan 4.420 nan 0.000 0.217 100 P C 1.502 178.795 177.300 -0.011 0.000 1.150 100 P CA 0.923 64.013 63.100 -0.017 0.000 0.832 100 P CB 0.070 31.761 31.700 -0.016 0.000 0.787 101 E N 0.500 120.695 120.200 -0.008 0.000 2.072 101 E HA -0.202 4.148 4.350 0.000 0.000 0.191 101 E C 1.852 178.452 176.600 -0.000 0.000 0.985 101 E CA 1.501 57.899 56.400 -0.003 0.000 0.801 101 E CB -0.665 29.034 29.700 -0.001 0.000 0.750 101 E HN 0.221 nan 8.360 nan 0.000 0.452 102 E N 0.185 120.384 120.200 -0.001 0.000 2.058 102 E HA -0.267 4.083 4.350 0.000 0.000 0.194 102 E C 2.160 178.758 176.600 -0.003 0.000 0.997 102 E CA 1.371 57.773 56.400 0.003 0.000 0.801 102 E CB -0.194 29.507 29.700 0.002 0.000 0.746 102 E HN 0.367 nan 8.360 nan 0.000 0.450 103 Q N 0.214 120.007 119.800 -0.013 0.000 2.096 103 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 103 Q C 2.108 178.104 176.000 -0.007 0.000 0.982 103 Q CA 1.492 57.285 55.803 -0.017 0.000 0.850 103 Q CB -0.098 28.627 28.738 -0.022 0.000 0.901 103 Q HN 0.273 nan 8.270 nan 0.000 0.422 104 A N 0.460 123.278 122.820 -0.003 0.000 1.929 104 A HA -0.116 4.204 4.320 0.000 0.000 0.216 104 A C 1.936 179.526 177.584 0.009 0.000 1.176 104 A CA 1.029 53.067 52.037 0.002 0.000 0.628 104 A CB -0.509 18.491 19.000 -0.001 0.000 0.816 104 A HN 0.447 nan 8.150 nan 0.000 0.444 105 I N -0.160 120.417 120.570 0.013 0.000 2.226 105 I HA -0.264 3.906 4.170 0.000 0.000 0.245 105 I C 2.907 179.049 176.117 0.041 0.000 1.100 105 I CA 1.066 62.380 61.300 0.023 0.000 1.374 105 I CB -0.293 37.723 38.000 0.026 0.000 1.057 105 I HN 0.345 nan 8.210 nan 0.000 0.413 106 A N 0.120 122.959 122.820 0.032 0.000 1.930 106 A HA -0.215 4.105 4.320 0.000 0.000 0.217 106 A C 2.245 179.860 177.584 0.052 0.000 1.175 106 A CA 1.258 53.317 52.037 0.037 0.000 0.627 106 A CB -0.538 18.457 19.000 -0.007 0.000 0.815 106 A HN 0.449 nan 8.150 nan 0.000 0.443 107 Q N -0.242 119.576 119.800 0.030 0.000 2.291 107 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 107 Q C 0.876 176.902 176.000 0.043 0.000 0.976 107 Q CA 1.092 56.913 55.803 0.031 0.000 0.875 107 Q CB -0.131 28.616 28.738 0.014 0.000 0.927 107 Q HN 0.561 nan 8.270 nan 0.000 0.450 108 N N -0.179 118.545 118.700 0.041 0.000 2.461 108 N HA -0.063 4.677 4.740 0.000 0.000 0.188 108 N C -0.128 175.392 175.510 0.016 0.000 1.134 108 N CA 0.336 53.398 53.050 0.019 0.000 0.878 108 N CB 0.053 38.541 38.487 0.002 0.000 0.972 108 N HN 0.258 nan 8.380 nan 0.000 0.456 109 H N 1.259 120.300 119.070 -0.048 0.000 2.683 109 H HA 0.094 4.650 4.556 -0.000 0.000 0.339 109 H C -1.520 173.746 175.328 -0.103 0.000 1.081 109 H CA -1.269 54.719 56.048 -0.098 0.000 1.432 109 H CB 1.771 31.480 29.762 -0.087 0.000 1.462 109 H HN -0.086 nan 8.280 nan 0.000 0.557 110 P HA -0.161 nan 4.420 nan 0.000 0.215 110 P C 1.385 178.757 177.300 0.119 0.000 1.153 110 P CA 0.993 64.022 63.100 -0.119 0.000 0.853 110 P CB 0.002 31.547 31.700 -0.258 0.000 0.788 111 F N -0.689 119.417 119.950 0.260 0.000 2.115 111 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 111 F C 2.316 178.164 175.800 0.079 0.000 1.092 111 F CA 0.870 58.963 58.000 0.155 0.000 1.245 111 F CB -1.857 37.220 39.000 0.128 0.000 0.995 111 F HN -0.194 nan 8.300 nan 0.000 0.481 112 V N -0.876 119.211 119.914 0.289 0.000 2.446 112 V HA -0.212 3.908 4.120 0.000 0.000 0.244 112 V C 2.214 178.363 176.094 0.092 0.000 1.039 112 V CA 1.326 63.714 62.300 0.145 0.000 1.045 112 V CB -0.706 31.181 31.823 0.108 0.000 0.681 112 V HN 0.264 nan 8.190 nan 0.000 0.459 113 Q N 0.509 120.359 119.800 0.084 0.000 1.985 113 Q HA -0.324 4.016 4.340 0.000 0.000 0.207 113 Q C 2.392 178.417 176.000 0.043 0.000 0.996 113 Q CA 2.579 58.410 55.803 0.047 0.000 0.851 113 Q CB -0.390 28.364 28.738 0.028 0.000 0.921 113 Q HN 0.859 nan 8.270 nan 0.000 0.418 114 Q N 0.050 119.881 119.800 0.052 0.000 2.082 114 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 114 Q C 1.935 177.956 176.000 0.035 0.000 1.002 114 Q CA 1.882 57.711 55.803 0.043 0.000 0.868 114 Q CB -0.501 28.271 28.738 0.057 0.000 0.931 114 Q HN 0.344 nan 8.270 nan 0.000 0.414 115 A N -0.284 122.561 122.820 0.043 0.000 1.975 115 A HA 0.113 4.433 4.320 0.000 0.000 0.215 115 A C 1.758 179.350 177.584 0.013 0.000 1.170 115 A CA 0.967 53.018 52.037 0.023 0.000 0.656 115 A CB 0.167 19.179 19.000 0.020 0.000 0.821 115 A HN 0.330 nan 8.150 nan 0.000 0.449 116 L N -0.985 120.249 121.223 0.017 0.000 2.766 116 L HA 0.177 4.517 4.340 0.000 0.000 0.241 116 L C 1.169 178.044 176.870 0.008 0.000 1.080 116 L CA 0.257 55.102 54.840 0.008 0.000 0.909 116 L CB -0.260 41.802 42.059 0.006 0.000 1.277 116 L HN 0.555 nan 8.230 nan 0.000 0.510 117 Q N 0.000 119.807 119.800 0.012 0.000 2.315 117 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 117 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 117 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481