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 3mm0_1_G DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG XITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIDRXGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.623 176.600 0.039 0.000 0.988 3 K CA 0.000 56.306 56.287 0.032 0.000 0.838 3 K CB 0.000 32.516 32.500 0.027 0.000 1.064 4 c N 2.577 121.203 118.600 0.043 0.000 2.273 4 c HA 0.774 5.344 4.570 0.000 0.000 0.328 4 c C 0.084 174.201 174.090 0.044 0.000 1.275 4 c CA -0.176 56.190 56.329 0.061 0.000 1.704 4 c CB 0.215 42.759 42.510 0.058 0.000 2.326 4 c HN 0.689 nan 8.230 nan 0.000 0.517 5 S N 3.314 119.052 115.700 0.063 0.000 2.537 5 S HA 0.568 5.038 4.470 0.000 0.000 0.301 5 S C 0.539 175.169 174.600 0.051 0.000 1.092 5 S CA -0.622 57.591 58.200 0.023 0.000 1.048 5 S CB 1.077 64.284 63.200 0.012 0.000 1.053 5 S HN 0.653 nan 8.310 nan 0.000 0.501 6 L N 3.251 124.388 121.223 -0.143 0.000 2.209 6 L HA 0.213 4.553 4.340 0.000 0.000 0.207 6 L C 1.344 178.135 176.870 -0.132 0.000 1.094 6 L CA 1.234 55.873 54.840 -0.335 0.000 0.790 6 L CB -1.027 40.490 42.059 -0.903 0.000 0.932 6 L HN 0.672 nan 8.230 nan 0.000 0.447 7 T N 0.654 115.134 114.554 -0.122 0.000 2.891 7 T HA 0.401 4.751 4.350 0.000 0.000 0.296 7 T C 0.547 175.262 174.700 0.025 0.000 1.025 7 T CA 0.990 63.053 62.100 -0.062 0.000 1.149 7 T CB -0.121 68.723 68.868 -0.041 0.000 1.007 7 T HN 0.633 nan 8.240 nan 0.000 0.528 8 G N 2.915 111.727 108.800 0.019 0.000 2.302 8 G HA2 0.147 4.107 3.960 0.000 0.000 0.276 8 G HA3 0.147 4.107 3.960 0.000 0.000 0.276 8 G C -1.721 173.168 174.900 -0.019 0.000 1.316 8 G CA -1.044 44.025 45.100 -0.052 0.000 0.988 8 G HN 0.653 nan 8.290 nan 0.000 0.479 9 K N -0.631 119.650 120.400 -0.197 0.000 2.207 9 K HA 0.679 4.999 4.320 0.000 0.000 0.255 9 K C -1.456 175.010 176.600 -0.223 0.000 0.941 9 K CA -0.466 55.765 56.287 -0.094 0.000 0.825 9 K CB 1.908 34.353 32.500 -0.091 0.000 1.119 9 K HN 0.478 nan 8.250 nan 0.000 0.430 10 W N 0.074 121.360 121.300 -0.024 0.000 3.033 10 W HA 0.454 5.115 4.660 0.000 0.000 0.336 10 W C -0.147 176.445 176.519 0.123 0.000 1.173 10 W CA -0.658 56.734 57.345 0.079 0.000 1.185 10 W CB 1.811 31.347 29.460 0.127 0.000 1.425 10 W HN 0.394 nan 8.180 nan 0.000 0.536 11 T N 1.313 116.078 114.554 0.350 0.000 2.901 11 T HA 0.687 5.038 4.350 0.000 0.000 0.293 11 T C -0.858 173.861 174.700 0.032 0.000 1.084 11 T CA -0.532 61.649 62.100 0.136 0.000 1.008 11 T CB 1.033 69.934 68.868 0.054 0.000 1.170 11 T HN 0.557 nan 8.240 nan 0.000 0.509 12 N N 0.438 119.043 118.700 -0.158 0.000 3.102 12 N HA 0.351 5.091 4.740 0.000 0.000 0.299 12 N C 0.229 175.656 175.510 -0.138 0.000 1.482 12 N CA -0.399 52.463 53.050 -0.313 0.000 0.785 12 N CB 0.213 38.202 38.487 -0.830 0.000 1.680 12 N HN 0.603 nan 8.380 nan 0.000 0.594 13 D N -0.781 119.557 120.400 -0.103 0.000 2.263 13 D HA -0.121 4.519 4.640 0.000 0.000 0.208 13 D C 0.970 177.260 176.300 -0.016 0.000 0.971 13 D CA 0.944 54.932 54.000 -0.018 0.000 0.867 13 D CB -0.129 40.693 40.800 0.036 0.000 0.929 13 D HN 0.329 nan 8.370 nan 0.000 0.492 14 L N -0.529 120.676 121.223 -0.030 0.000 2.592 14 L HA 0.384 4.724 4.340 0.000 0.000 0.227 14 L C 1.776 178.637 176.870 -0.016 0.000 1.127 14 L CA 0.788 55.624 54.840 -0.007 0.000 0.884 14 L CB -0.211 41.863 42.059 0.024 0.000 1.065 14 L HN 0.390 nan 8.230 nan 0.000 0.457 15 G N -1.265 107.515 108.800 -0.033 0.000 2.147 15 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 15 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 15 G C 0.556 175.431 174.900 -0.041 0.000 1.005 15 G CA 0.452 45.533 45.100 -0.032 0.000 0.713 15 G HN 0.337 nan 8.290 nan 0.000 0.515 16 S N -0.887 114.778 115.700 -0.059 0.000 2.707 16 S HA 0.702 5.172 4.470 0.000 0.000 0.276 16 S C 0.085 174.582 174.600 -0.171 0.000 1.179 16 S CA -0.157 57.983 58.200 -0.101 0.000 0.992 16 S CB 1.572 64.753 63.200 -0.033 0.000 1.030 16 S HN 0.661 nan 8.310 nan 0.000 0.554 17 N N 0.655 119.157 118.700 -0.330 0.000 2.503 17 N HA 0.502 5.242 4.740 0.000 0.000 0.287 17 N C -1.254 174.085 175.510 -0.285 0.000 1.096 17 N CA -0.366 52.566 53.050 -0.197 0.000 0.936 17 N CB 0.855 39.275 38.487 -0.113 0.000 1.570 17 N HN 0.696 nan 8.380 nan 0.000 0.504 18 M N 0.666 120.209 119.600 -0.094 0.000 2.378 18 M HA 0.562 5.042 4.480 0.000 0.000 0.289 18 M C -1.455 174.862 176.300 0.029 0.000 1.136 18 M CA -0.529 54.741 55.300 -0.050 0.000 0.917 18 M CB 2.145 34.731 32.600 -0.024 0.000 1.669 18 M HN 0.212 nan 8.290 nan 0.000 0.461 19 T N 3.563 118.118 114.554 0.000 0.000 2.867 19 T HA 0.763 5.113 4.350 0.000 0.000 0.282 19 T C -0.851 173.820 174.700 -0.047 0.000 1.000 19 T CA -0.440 61.659 62.100 -0.001 0.000 1.042 19 T CB 0.884 69.749 68.868 -0.006 0.000 0.973 19 T HN 0.611 nan 8.240 nan 0.000 0.465 20 I N 2.577 123.114 120.570 -0.055 0.000 2.478 20 I HA 0.434 4.605 4.170 0.000 0.000 0.287 20 I C 1.017 177.096 176.117 -0.062 0.000 1.042 20 I CA -0.738 60.489 61.300 -0.120 0.000 1.067 20 I CB 1.856 39.654 38.000 -0.337 0.000 1.233 20 I HN 0.730 nan 8.210 nan 0.000 0.431 21 G N 3.869 112.662 108.800 -0.012 0.000 2.479 21 G HA2 0.456 4.416 3.960 0.000 0.000 0.275 21 G HA3 0.456 4.416 3.960 0.000 0.000 0.275 21 G C 0.079 174.987 174.900 0.013 0.000 1.421 21 G CA -0.294 44.809 45.100 0.006 0.000 1.059 21 G HN 0.759 nan 8.290 nan 0.000 0.535 22 A N -1.208 121.625 122.820 0.022 0.000 2.524 22 A HA 0.382 4.703 4.320 0.000 0.000 0.250 22 A C 0.338 177.961 177.584 0.065 0.000 1.078 22 A CA -0.102 51.952 52.037 0.027 0.000 0.761 22 A CB 0.512 19.523 19.000 0.019 0.000 1.012 22 A HN 1.384 nan 8.150 nan 0.000 0.500 23 V N 6.026 125.981 119.914 0.068 0.000 2.338 23 V HA 0.182 4.302 4.120 0.000 0.000 0.255 23 V C 0.494 176.632 176.094 0.073 0.000 1.082 23 V CA -0.700 61.672 62.300 0.121 0.000 0.951 23 V CB -0.791 31.116 31.823 0.141 0.000 1.102 23 V HN 1.079 nan 8.190 nan 0.000 0.489 24 N N 4.902 123.637 118.700 0.059 0.000 2.235 24 N HA -0.017 4.723 4.740 0.000 0.000 0.231 24 N C 1.314 176.841 175.510 0.028 0.000 1.330 24 N CA 0.565 53.634 53.050 0.031 0.000 0.898 24 N CB 0.232 38.728 38.487 0.015 0.000 1.151 24 N HN 0.626 nan 8.380 nan 0.000 0.472 25 S N -1.770 113.940 115.700 0.017 0.000 2.595 25 S HA -0.012 4.458 4.470 0.000 0.000 0.235 25 S C 1.295 175.901 174.600 0.010 0.000 0.974 25 S CA 0.337 58.546 58.200 0.015 0.000 0.942 25 S CB -0.342 62.864 63.200 0.010 0.000 0.766 25 S HN 0.632 nan 8.310 nan 0.000 0.536 26 R N -0.017 120.485 120.500 0.003 0.000 2.365 26 R HA 0.303 4.643 4.340 0.000 0.000 0.223 26 R C 1.154 177.448 176.300 -0.009 0.000 0.899 26 R CA 0.493 56.587 56.100 -0.009 0.000 1.059 26 R CB 0.310 30.596 30.300 -0.025 0.000 1.086 26 R HN 0.534 nan 8.270 nan 0.000 0.522 27 G N 1.779 110.590 108.800 0.018 0.000 2.142 27 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 27 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 27 G C -0.634 174.298 174.900 0.053 0.000 1.015 27 G CA 0.130 45.264 45.100 0.056 0.000 0.716 27 G HN 0.374 nan 8.290 nan 0.000 0.508 28 E N -0.748 119.442 120.200 -0.017 0.000 2.249 28 E HA 0.880 5.230 4.350 0.000 0.000 0.263 28 E C -0.100 176.448 176.600 -0.087 0.000 0.950 28 E CA -1.063 55.220 56.400 -0.194 0.000 0.827 28 E CB 1.367 30.914 29.700 -0.255 0.000 1.220 28 E HN 0.794 nan 8.360 nan 0.000 0.411 29 F N -2.577 117.345 119.950 -0.048 0.000 2.693 29 F HA 0.735 5.262 4.527 0.000 0.000 0.309 29 F C -0.919 174.828 175.800 -0.088 0.000 1.129 29 F CA -0.975 56.983 58.000 -0.071 0.000 0.948 29 F CB 1.219 40.159 39.000 -0.099 0.000 1.315 29 F HN 0.282 nan 8.300 nan 0.000 0.447 30 T N 0.285 114.943 114.554 0.172 0.000 2.930 30 T HA 0.925 5.276 4.350 0.000 0.000 0.290 30 T C -0.159 174.588 174.700 0.079 0.000 1.052 30 T CA -0.351 61.800 62.100 0.085 0.000 1.017 30 T CB 1.821 70.693 68.868 0.006 0.000 1.137 30 T HN 1.249 nan 8.240 nan 0.000 0.511 31 G N 0.445 109.252 108.800 0.012 0.000 2.664 31 G HA2 0.650 4.610 3.960 0.000 0.000 0.303 31 G HA3 0.650 4.610 3.960 0.000 0.000 0.303 31 G C -1.299 173.595 174.900 -0.009 0.000 1.243 31 G CA -0.541 44.548 45.100 -0.019 0.000 0.826 31 G HN 0.917 nan 8.290 nan 0.000 0.498 32 T N -2.397 112.161 114.554 0.007 0.000 2.861 32 T HA 0.635 4.986 4.350 0.000 0.000 0.287 32 T C -1.659 173.108 174.700 0.113 0.000 1.003 32 T CA -0.501 61.633 62.100 0.058 0.000 0.977 32 T CB 2.220 71.123 68.868 0.058 0.000 0.996 32 T HN 0.634 nan 8.240 nan 0.000 0.448 33 Y N 2.150 122.474 120.300 0.040 0.000 2.341 33 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 33 Y C -1.329 174.716 175.900 0.242 0.000 0.965 33 Y CA -1.533 56.641 58.100 0.123 0.000 1.108 33 Y CB 0.990 39.520 38.460 0.116 0.000 1.180 33 Y HN 0.663 nan 8.280 nan 0.000 0.458 34 I N 5.155 125.776 120.570 0.086 0.000 2.354 34 I HA 0.208 4.379 4.170 0.000 0.000 0.286 34 I C 0.164 176.349 176.117 0.114 0.000 1.007 34 I CA -0.289 61.112 61.300 0.168 0.000 1.167 34 I CB 1.657 39.698 38.000 0.069 0.000 1.320 34 I HN 0.552 nan 8.210 nan 0.000 0.458 35 T N 4.362 119.122 114.554 0.343 0.000 2.897 35 T HA 0.539 4.889 4.350 0.000 0.000 0.294 35 T C 0.948 175.668 174.700 0.034 0.000 1.004 35 T CA -0.152 62.092 62.100 0.240 0.000 1.106 35 T CB 0.952 69.959 68.868 0.233 0.000 0.949 35 T HN 0.689 nan 8.240 nan 0.000 0.520 36 A N 3.761 126.582 122.820 0.002 0.000 2.348 36 A HA 0.487 4.807 4.320 0.000 0.000 0.224 36 A C 0.785 178.326 177.584 -0.071 0.000 1.227 36 A CA -0.100 51.913 52.037 -0.040 0.000 0.885 36 A CB 0.455 19.438 19.000 -0.027 0.000 0.933 36 A HN 0.686 nan 8.150 nan 0.000 0.506 37 V N 0.154 120.012 119.914 -0.094 0.000 3.342 37 V HA 0.342 4.462 4.120 0.000 0.000 0.494 37 V C 0.589 176.575 176.094 -0.179 0.000 1.598 37 V CA -0.143 62.094 62.300 -0.104 0.000 1.948 37 V CB 0.021 31.818 31.823 -0.043 0.000 1.274 37 V HN 0.600 nan 8.190 nan 0.000 0.650 38 A N -0.105 122.531 122.820 -0.307 0.000 2.409 38 A HA 0.210 4.530 4.320 0.000 0.000 0.246 38 A C 1.401 178.825 177.584 -0.267 0.000 1.099 38 A CA 0.578 52.361 52.037 -0.424 0.000 0.789 38 A CB 0.107 18.596 19.000 -0.853 0.000 1.053 38 A HN 0.535 nan 8.150 nan 0.000 0.503 39 D N 0.317 120.591 120.400 -0.211 0.000 2.220 39 D HA -0.145 4.496 4.640 0.000 0.000 0.198 39 D C 0.070 176.292 176.300 -0.129 0.000 1.001 39 D CA 1.881 55.805 54.000 -0.127 0.000 0.875 39 D CB -0.239 40.509 40.800 -0.086 0.000 0.921 39 D HN 0.714 nan 8.370 nan 0.000 0.454 40 N N -0.707 117.881 118.700 -0.187 0.000 2.369 40 N HA 0.198 4.938 4.740 0.000 0.000 0.287 40 N C -2.759 172.589 175.510 -0.270 0.000 1.067 40 N CA -1.325 51.617 53.050 -0.180 0.000 0.888 40 N CB 2.463 40.875 38.487 -0.125 0.000 1.616 40 N HN -0.281 nan 8.380 nan 0.000 0.482 41 P HA 0.092 nan 4.420 nan 0.000 0.203 41 P C 0.670 177.867 177.300 -0.170 0.000 1.202 41 P CA 1.279 64.246 63.100 -0.221 0.000 0.917 41 P CB -0.046 31.566 31.700 -0.148 0.000 0.750 45 T N 2.422 117.155 114.554 0.299 0.000 2.555 45 T HA 0.691 5.041 4.350 0.000 0.000 0.234 45 T C -0.314 174.549 174.700 0.272 0.000 0.837 45 T CA -0.836 61.407 62.100 0.238 0.000 1.163 45 T CB 0.774 69.769 68.868 0.212 0.000 1.556 45 T HN 0.276 nan 8.240 nan 0.000 0.520 46 L N 1.952 123.301 121.223 0.211 0.000 2.281 46 L HA 0.530 4.870 4.340 0.000 0.000 0.285 46 L C -0.148 176.854 176.870 0.220 0.000 1.074 46 L CA -0.346 54.612 54.840 0.198 0.000 0.817 46 L CB 1.214 43.346 42.059 0.121 0.000 1.168 46 L HN 0.607 nan 8.230 nan 0.000 0.434 47 S N 4.614 120.472 115.700 0.264 0.000 2.472 47 S HA 0.533 5.003 4.470 0.000 0.000 0.303 47 S C -2.433 172.205 174.600 0.065 0.000 1.099 47 S CA -1.219 57.074 58.200 0.156 0.000 1.077 47 S CB 1.809 65.117 63.200 0.180 0.000 1.031 47 S HN 0.369 nan 8.310 nan 0.000 0.487 48 P HA 0.268 nan 4.420 nan 0.000 0.274 48 P C -0.998 176.268 177.300 -0.056 0.000 1.231 48 P CA -0.544 62.546 63.100 -0.018 0.000 0.790 48 P CB 0.462 32.147 31.700 -0.026 0.000 0.951 49 L N 1.508 122.707 121.223 -0.040 0.000 2.381 49 L HA 0.665 5.005 4.340 0.000 0.000 0.268 49 L C -1.627 175.223 176.870 -0.033 0.000 0.997 49 L CA -1.076 53.744 54.840 -0.033 0.000 0.818 49 L CB 1.892 43.895 42.059 -0.093 0.000 1.310 49 L HN 0.317 nan 8.230 nan 0.000 0.416 50 L N 2.842 124.061 121.223 -0.006 0.000 2.409 50 L HA 0.897 5.237 4.340 0.000 0.000 0.272 50 L C -0.113 176.685 176.870 -0.120 0.000 0.980 50 L CA -0.204 54.568 54.840 -0.113 0.000 0.826 50 L CB 2.047 44.044 42.059 -0.104 0.000 1.268 50 L HN 1.045 nan 8.230 nan 0.000 0.407 51 G N 3.794 112.271 108.800 -0.540 0.000 2.608 51 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 51 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 51 G C -1.790 172.531 174.900 -0.966 0.000 1.425 51 G CA -0.477 44.299 45.100 -0.540 0.000 0.787 51 G HN 0.407 nan 8.290 nan 0.000 0.484 52 I N 0.378 120.761 120.570 -0.313 0.000 2.619 52 I HA 0.430 4.600 4.170 0.000 0.000 0.292 52 I C -0.310 175.924 176.117 0.195 0.000 1.100 52 I CA -0.827 60.399 61.300 -0.123 0.000 1.043 52 I CB 2.378 40.303 38.000 -0.126 0.000 1.239 52 I HN 0.720 nan 8.210 nan 0.000 0.420 53 Q N 5.100 125.070 119.800 0.284 0.000 2.348 53 Q HA 0.518 4.858 4.340 0.000 0.000 0.271 53 Q C -0.954 175.099 176.000 0.088 0.000 1.067 53 Q CA -0.839 55.131 55.803 0.279 0.000 0.839 53 Q CB 2.044 30.967 28.738 0.307 0.000 1.354 53 Q HN 0.563 nan 8.270 nan 0.000 0.447 58 R N 0.950 121.512 120.500 0.103 0.000 2.098 58 R HA 0.394 4.734 4.340 0.000 0.000 0.203 58 R C 0.619 176.945 176.300 0.044 0.000 1.166 58 R CA 0.566 56.705 56.100 0.066 0.000 1.090 58 R CB 0.083 30.421 30.300 0.062 0.000 0.992 58 R HN 0.264 nan 8.270 nan 0.000 0.477 59 A N 0.844 123.685 122.820 0.035 0.000 2.577 59 A HA -0.067 4.254 4.320 0.000 0.000 0.233 59 A C 1.202 178.795 177.584 0.015 0.000 1.076 59 A CA 0.822 52.862 52.037 0.005 0.000 0.767 59 A CB 0.160 19.143 19.000 -0.030 0.000 1.017 59 A HN 0.517 nan 8.150 nan 0.000 0.511 60 S N 0.110 115.813 115.700 0.004 0.000 2.439 60 S HA 0.008 4.478 4.470 0.000 0.000 0.224 60 S C 0.675 175.276 174.600 0.002 0.000 1.029 60 S CA 0.828 59.036 58.200 0.014 0.000 0.946 60 S CB -0.017 63.196 63.200 0.020 0.000 0.797 60 S HN 0.704 nan 8.310 nan 0.000 0.504 61 Q N 2.676 122.454 119.800 -0.036 0.000 2.788 61 Q HA 0.410 4.750 4.340 0.000 0.000 0.285 61 Q C -2.653 173.262 176.000 -0.143 0.000 1.063 61 Q CA -2.170 53.561 55.803 -0.120 0.000 0.958 61 Q CB 1.374 30.000 28.738 -0.186 0.000 1.211 61 Q HN 0.464 nan 8.270 nan 0.000 0.478 62 P HA 0.079 nan 4.420 nan 0.000 0.275 62 P C -0.083 177.263 177.300 0.077 0.000 1.270 62 P CA -0.150 62.978 63.100 0.046 0.000 0.791 62 P CB 0.890 32.673 31.700 0.138 0.000 1.089 63 T N -0.031 114.619 114.554 0.161 0.000 2.885 63 T HA 0.700 5.050 4.350 0.000 0.000 0.285 63 T C -0.669 174.201 174.700 0.283 0.000 1.019 63 T CA -0.190 61.977 62.100 0.111 0.000 1.010 63 T CB 0.148 69.051 68.868 0.060 0.000 1.022 63 T HN 0.364 nan 8.240 nan 0.000 0.466 64 F N -0.327 119.683 119.950 0.100 0.000 2.685 64 F HA 0.910 5.437 4.527 0.000 0.000 0.315 64 F C -0.252 175.614 175.800 0.110 0.000 1.126 64 F CA -1.211 56.869 58.000 0.132 0.000 0.950 64 F CB 1.138 40.246 39.000 0.181 0.000 1.360 64 F HN 0.740 nan 8.300 nan 0.000 0.469 65 G N 0.375 109.360 108.800 0.309 0.000 2.696 65 G HA2 0.727 4.687 3.960 0.000 0.000 0.295 65 G HA3 0.727 4.687 3.960 0.000 0.000 0.295 65 G C -2.205 172.919 174.900 0.373 0.000 1.398 65 G CA -0.883 44.312 45.100 0.159 0.000 0.920 65 G HN 1.254 nan 8.290 nan 0.000 0.492 66 F N -1.374 118.720 119.950 0.240 0.000 2.693 66 F HA 0.823 5.350 4.527 0.000 0.000 0.309 66 F C -0.777 175.082 175.800 0.099 0.000 1.129 66 F CA -1.239 56.843 58.000 0.137 0.000 0.948 66 F CB 1.429 40.565 39.000 0.226 0.000 1.315 66 F HN 0.457 nan 8.300 nan 0.000 0.447 67 T N 2.174 116.875 114.554 0.244 0.000 2.823 67 T HA 0.653 5.003 4.350 0.000 0.000 0.279 67 T C -1.092 173.639 174.700 0.052 0.000 0.998 67 T CA -0.581 61.551 62.100 0.053 0.000 0.994 67 T CB 1.712 70.565 68.868 -0.025 0.000 0.960 67 T HN 0.582 nan 8.240 nan 0.000 0.448 68 V N 4.627 124.438 119.914 -0.171 0.000 2.384 68 V HA 0.401 4.522 4.120 0.000 0.000 0.287 68 V C 0.282 175.986 176.094 -0.650 0.000 1.020 68 V CA -1.043 60.984 62.300 -0.454 0.000 0.850 68 V CB 1.532 32.835 31.823 -0.866 0.000 0.987 68 V HN 0.809 nan 8.190 nan 0.000 0.436 69 N N 5.157 123.595 118.700 -0.437 0.000 2.558 69 N HA 0.152 4.892 4.740 0.000 0.000 0.233 69 N C -0.555 174.772 175.510 -0.304 0.000 1.038 69 N CA -0.496 52.359 53.050 -0.325 0.000 0.934 69 N CB 0.519 38.909 38.487 -0.161 0.000 1.175 69 N HN 0.674 nan 8.380 nan 0.000 0.512 70 W N 3.782 124.943 121.300 -0.231 0.000 2.417 70 W HA 0.024 4.685 4.660 0.000 0.000 0.332 70 W C 1.380 177.608 176.519 -0.485 0.000 1.413 70 W CA -0.897 56.143 57.345 -0.509 0.000 1.299 70 W CB 0.660 29.662 29.460 -0.762 0.000 1.304 70 W HN 0.349 nan 8.180 nan 0.000 0.565 71 K N 2.314 122.628 120.400 -0.143 0.000 2.314 71 K HA 0.014 4.334 4.320 0.000 0.000 0.198 71 K C 1.255 177.839 176.600 -0.027 0.000 1.045 71 K CA 0.687 56.947 56.287 -0.044 0.000 0.988 71 K CB -0.330 32.212 32.500 0.071 0.000 0.783 71 K HN 0.537 nan 8.250 nan 0.000 0.484 72 F N -0.770 119.265 119.950 0.142 0.000 2.802 72 F HA 0.242 4.769 4.527 0.000 0.000 0.300 72 F C 0.630 176.453 175.800 0.039 0.000 1.168 72 F CA -0.327 57.709 58.000 0.061 0.000 1.433 72 F CB -0.468 38.541 39.000 0.014 0.000 1.115 72 F HN -0.106 nan 8.300 nan 0.000 0.582 73 S N -1.051 114.618 115.700 -0.052 0.000 2.755 73 S HA 0.323 4.793 4.470 0.000 0.000 0.286 73 S C -0.156 174.435 174.600 -0.015 0.000 1.207 73 S CA -0.845 57.364 58.200 0.016 0.000 0.892 73 S CB 1.150 64.385 63.200 0.059 0.000 1.240 73 S HN 0.146 nan 8.310 nan 0.000 0.525 74 E N 0.601 120.809 120.200 0.013 0.000 2.476 74 E HA 0.319 4.669 4.350 0.000 0.000 0.196 74 E C -0.325 176.297 176.600 0.036 0.000 1.029 74 E CA -0.175 56.234 56.400 0.015 0.000 0.896 74 E CB 0.651 30.358 29.700 0.012 0.000 1.012 74 E HN 0.522 nan 8.360 nan 0.000 0.475 75 S N 0.061 115.807 115.700 0.077 0.000 2.632 75 S HA 0.388 4.858 4.470 0.000 0.000 0.267 75 S C 0.145 174.894 174.600 0.249 0.000 1.276 75 S CA -0.405 57.887 58.200 0.153 0.000 0.998 75 S CB 1.804 65.092 63.200 0.148 0.000 0.953 75 S HN -0.075 nan 8.310 nan 0.000 0.547 76 T N 1.465 116.123 114.554 0.172 0.000 2.933 76 T HA 0.564 4.914 4.350 0.000 0.000 0.305 76 T C -0.923 173.779 174.700 0.005 0.000 1.092 76 T CA -0.466 61.626 62.100 -0.013 0.000 1.008 76 T CB 1.738 70.562 68.868 -0.073 0.000 1.102 76 T HN 0.569 nan 8.240 nan 0.000 0.469 77 T N 2.246 116.695 114.554 -0.176 0.000 2.863 77 T HA 0.696 5.046 4.350 0.000 0.000 0.285 77 T C -0.339 174.206 174.700 -0.257 0.000 1.009 77 T CA -0.703 61.294 62.100 -0.171 0.000 0.989 77 T CB 1.340 70.099 68.868 -0.182 0.000 1.004 77 T HN 0.589 nan 8.240 nan 0.000 0.455 78 V N 0.304 120.070 119.914 -0.247 0.000 2.555 78 V HA 0.823 4.944 4.120 0.000 0.000 0.302 78 V C -1.280 174.604 176.094 -0.351 0.000 1.038 78 V CA -1.067 61.098 62.300 -0.224 0.000 0.887 78 V CB 1.202 32.949 31.823 -0.125 0.000 0.991 78 V HN 0.760 nan 8.190 nan 0.000 0.434 79 F N 1.994 121.717 119.950 -0.377 0.000 2.467 79 F HA 0.774 5.301 4.527 0.000 0.000 0.336 79 F C 0.695 176.274 175.800 -0.368 0.000 1.123 79 F CA -0.222 57.557 58.000 -0.368 0.000 0.964 79 F CB 2.551 41.058 39.000 -0.822 0.000 1.136 79 F HN 0.780 nan 8.300 nan 0.000 0.447 80 T N 0.118 114.618 114.554 -0.091 0.000 2.924 80 T HA 0.974 5.325 4.350 0.000 0.000 0.291 80 T C -0.057 174.428 174.700 -0.357 0.000 1.045 80 T CA -0.814 61.117 62.100 -0.281 0.000 1.015 80 T CB 2.098 70.842 68.868 -0.208 0.000 1.103 80 T HN 0.972 nan 8.240 nan 0.000 0.496 81 G N -0.134 108.225 108.800 -0.735 0.000 2.360 81 G HA2 0.482 4.442 3.960 0.000 0.000 0.276 81 G HA3 0.482 4.442 3.960 0.000 0.000 0.276 81 G C -2.212 172.291 174.900 -0.663 0.000 1.256 81 G CA -0.738 44.042 45.100 -0.534 0.000 0.890 81 G HN 0.866 nan 8.290 nan 0.000 0.486 82 Q N -1.316 118.401 119.800 -0.139 0.000 2.345 82 Q HA 0.531 4.871 4.340 0.000 0.000 0.275 82 Q C -1.306 174.766 176.000 0.119 0.000 1.063 82 Q CA -0.732 55.046 55.803 -0.042 0.000 0.819 82 Q CB 2.496 31.027 28.738 -0.345 0.000 1.356 82 Q HN 0.918 nan 8.270 nan 0.000 0.418 83 c N 4.770 123.400 118.600 0.050 0.000 2.325 83 c HA 0.635 5.205 4.570 0.000 0.000 0.347 83 c C -0.900 173.117 174.090 -0.121 0.000 1.263 83 c CA -0.288 56.058 56.329 0.029 0.000 1.806 83 c CB -1.205 41.307 42.510 0.003 0.000 2.405 83 c HN 0.706 nan 8.230 nan 0.000 0.537 84 F N 5.399 125.448 119.950 0.165 0.000 2.483 84 F HA 0.739 5.267 4.527 0.000 0.000 0.329 84 F C 0.397 176.276 175.800 0.131 0.000 1.064 84 F CA -0.806 57.274 58.000 0.133 0.000 0.986 84 F CB 1.142 40.217 39.000 0.125 0.000 1.218 84 F HN 0.260 nan 8.300 nan 0.000 0.484 85 I N 1.461 122.229 120.570 0.329 0.000 2.686 85 I HA 0.234 4.404 4.170 0.000 0.000 0.295 85 I C -1.096 175.121 176.117 0.167 0.000 1.114 85 I CA -0.630 60.789 61.300 0.199 0.000 1.038 85 I CB 1.992 40.074 38.000 0.136 0.000 1.238 85 I HN 0.475 nan 8.210 nan 0.000 0.420 86 D N 5.305 125.777 120.400 0.119 0.000 2.255 86 D HA 0.255 4.895 4.640 0.000 0.000 0.249 86 D C 0.251 176.592 176.300 0.068 0.000 1.078 86 D CA -0.213 53.840 54.000 0.089 0.000 0.896 86 D CB 1.749 42.592 40.800 0.071 0.000 1.194 86 D HN 0.397 nan 8.370 nan 0.000 0.429 90 K N -0.494 119.939 120.400 0.055 0.000 2.166 90 K HA 0.821 5.141 4.320 0.000 0.000 0.245 90 K C -0.294 176.371 176.600 0.109 0.000 0.967 90 K CA -0.913 55.409 56.287 0.057 0.000 0.863 90 K CB 1.959 34.478 32.500 0.031 0.000 1.107 90 K HN 0.077 nan 8.250 nan 0.000 0.436 91 E N 0.783 121.053 120.200 0.116 0.000 2.227 91 E HA 0.350 4.700 4.350 0.000 0.000 0.282 91 E C -0.781 176.039 176.600 0.367 0.000 1.015 91 E CA -0.964 55.580 56.400 0.239 0.000 0.823 91 E CB 1.507 31.355 29.700 0.246 0.000 1.081 91 E HN 0.500 nan 8.360 nan 0.000 0.396 92 V N 1.000 121.186 119.914 0.453 0.000 2.841 92 V HA 0.508 4.629 4.120 0.000 0.000 0.310 92 V C -1.017 175.357 176.094 0.467 0.000 1.090 92 V CA -1.053 61.553 62.300 0.509 0.000 0.930 92 V CB 1.345 33.380 31.823 0.353 0.000 1.014 92 V HN 0.545 nan 8.190 nan 0.000 0.425 93 L N 4.830 126.290 121.223 0.394 0.000 2.257 93 L HA 0.573 4.913 4.340 0.000 0.000 0.290 93 L C 0.082 177.244 176.870 0.485 0.000 1.044 93 L CA -0.637 54.386 54.840 0.305 0.000 0.810 93 L CB 1.307 43.336 42.059 -0.051 0.000 1.193 93 L HN 0.582 nan 8.230 nan 0.000 0.425 94 K N 3.269 123.972 120.400 0.504 0.000 2.284 94 K HA 0.361 4.681 4.320 0.000 0.000 0.287 94 K C 0.130 176.958 176.600 0.381 0.000 1.081 94 K CA -0.204 56.344 56.287 0.435 0.000 0.910 94 K CB 1.325 34.061 32.500 0.395 0.000 1.088 94 K HN 0.665 nan 8.250 nan 0.000 0.478 95 T N 0.102 114.917 114.554 0.436 0.000 2.924 95 T HA 0.712 5.062 4.350 0.000 0.000 0.291 95 T C 0.182 175.091 174.700 0.348 0.000 1.045 95 T CA -0.950 61.382 62.100 0.387 0.000 1.015 95 T CB 1.514 70.748 68.868 0.610 0.000 1.103 95 T HN 0.334 nan 8.240 nan 0.000 0.496 96 M N 1.632 121.358 119.600 0.210 0.000 2.716 96 M HA 0.643 5.123 4.480 0.000 0.000 0.307 96 M C -1.168 175.160 176.300 0.048 0.000 1.223 96 M CA -0.852 54.485 55.300 0.061 0.000 0.871 96 M CB 2.483 35.060 32.600 -0.038 0.000 1.739 96 M HN 0.859 nan 8.290 nan 0.000 0.475 97 W N 0.928 122.168 121.300 -0.100 0.000 3.167 97 W HA 0.716 5.376 4.660 0.000 0.000 0.324 97 W C -2.747 173.624 176.519 -0.247 0.000 1.230 97 W CA -0.949 56.178 57.345 -0.363 0.000 1.184 97 W CB 0.803 29.713 29.460 -0.917 0.000 1.414 97 W HN 0.499 nan 8.180 nan 0.000 0.551 98 L N 3.682 124.977 121.223 0.120 0.000 2.322 98 L HA 0.519 4.859 4.340 0.000 0.000 0.281 98 L C -0.719 176.238 176.870 0.144 0.000 1.014 98 L CA -1.069 53.859 54.840 0.146 0.000 0.815 98 L CB 1.754 43.829 42.059 0.025 0.000 1.247 98 L HN 0.345 nan 8.230 nan 0.000 0.421 99 L N 4.144 125.507 121.223 0.233 0.000 2.319 99 L HA 0.581 4.921 4.340 0.000 0.000 0.281 99 L C -0.423 176.510 176.870 0.106 0.000 1.005 99 L CA -0.316 54.605 54.840 0.135 0.000 0.828 99 L CB 1.401 43.520 42.059 0.099 0.000 1.227 99 L HN 0.587 nan 8.230 nan 0.000 0.415 100 R N 3.302 123.845 120.500 0.072 0.000 2.407 100 R HA 0.771 5.111 4.340 0.000 0.000 0.303 100 R C -0.980 175.344 176.300 0.041 0.000 0.981 100 R CA -0.100 56.024 56.100 0.040 0.000 0.905 100 R CB 1.440 31.750 30.300 0.017 0.000 1.099 100 R HN 0.764 nan 8.270 nan 0.000 0.459 101 S N 1.493 117.199 115.700 0.010 0.000 2.638 101 S HA 0.334 4.804 4.470 0.000 0.000 0.298 101 S C -0.908 173.683 174.600 -0.015 0.000 1.111 101 S CA -0.785 57.416 58.200 0.001 0.000 1.027 101 S CB 1.682 64.870 63.200 -0.020 0.000 1.064 101 S HN 0.657 nan 8.310 nan 0.000 0.525 102 S N 2.103 117.798 115.700 -0.010 0.000 2.422 102 S HA 0.394 4.865 4.470 0.000 0.000 0.283 102 S C -0.213 174.370 174.600 -0.028 0.000 1.163 102 S CA -0.743 57.448 58.200 -0.014 0.000 1.054 102 S CB -0.757 62.440 63.200 -0.004 0.000 0.967 102 S HN 0.635 nan 8.310 nan 0.000 0.499 103 V N 4.264 124.155 119.914 -0.038 0.000 2.547 103 V HA 0.539 4.659 4.120 0.000 0.000 0.299 103 V C 0.862 176.942 176.094 -0.023 0.000 1.040 103 V CA -0.740 61.534 62.300 -0.044 0.000 0.913 103 V CB 1.497 33.274 31.823 -0.077 0.000 0.992 103 V HN 0.898 nan 8.190 nan 0.000 0.449 104 N N 2.067 120.758 118.700 -0.015 0.000 2.396 104 N HA -0.043 4.697 4.740 0.000 0.000 0.180 104 N C -0.221 175.291 175.510 0.003 0.000 1.028 104 N CA 0.868 53.916 53.050 -0.003 0.000 0.893 104 N CB 0.294 38.781 38.487 0.000 0.000 0.967 104 N HN 0.887 nan 8.380 nan 0.000 0.440 105 D N 0.063 120.466 120.400 0.006 0.000 2.646 105 D HA 0.232 4.872 4.640 0.000 0.000 0.245 105 D C 0.600 176.917 176.300 0.028 0.000 1.099 105 D CA -0.629 53.383 54.000 0.020 0.000 0.849 105 D CB 2.161 42.979 40.800 0.030 0.000 1.448 105 D HN -0.129 nan 8.370 nan 0.000 0.489 106 I N 2.798 123.388 120.570 0.033 0.000 2.530 106 I HA -0.089 4.081 4.170 0.000 0.000 0.257 106 I C 1.719 177.883 176.117 0.078 0.000 1.179 106 I CA 1.617 62.944 61.300 0.044 0.000 1.440 106 I CB 0.042 38.064 38.000 0.036 0.000 1.087 106 I HN 0.590 nan 8.210 nan 0.000 0.440 107 G N 0.164 109.016 108.800 0.087 0.000 2.446 107 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 107 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 107 G C 1.249 176.288 174.900 0.233 0.000 1.168 107 G CA 1.076 46.258 45.100 0.137 0.000 0.771 107 G HN 0.437 nan 8.290 nan 0.000 0.551 108 D N 0.297 120.779 120.400 0.136 0.000 2.363 108 D HA -0.017 4.623 4.640 0.000 0.000 0.226 108 D C 1.574 177.780 176.300 -0.156 0.000 1.020 108 D CA 0.419 54.432 54.000 0.022 0.000 0.892 108 D CB 0.128 40.900 40.800 -0.046 0.000 0.900 108 D HN 0.261 nan 8.370 nan 0.000 0.531 109 D N 1.402 121.805 120.400 0.005 0.000 2.116 109 D HA -0.200 4.440 4.640 0.000 0.000 0.193 109 D C 2.223 178.484 176.300 -0.064 0.000 0.998 109 D CA 1.183 55.170 54.000 -0.021 0.000 0.836 109 D CB -0.238 40.594 40.800 0.053 0.000 0.951 109 D HN 0.369 nan 8.370 nan 0.000 0.449 110 W N 1.769 123.074 121.300 0.008 0.000 2.296 110 W HA -0.279 4.382 4.660 0.000 0.000 0.296 110 W C 1.044 177.569 176.519 0.011 0.000 1.220 110 W CA 1.474 58.823 57.345 0.007 0.000 1.223 110 W CB -1.011 28.452 29.460 0.006 0.000 1.139 110 W HN 0.185 nan 8.180 nan 0.000 0.534 111 K N 0.574 120.367 120.400 -1.012 0.000 2.397 111 K HA 0.531 4.851 4.320 0.000 0.000 0.202 111 K C 1.298 177.627 176.600 -0.452 0.000 1.022 111 K CA 0.823 56.519 56.287 -0.984 0.000 1.141 111 K CB -0.112 31.286 32.500 -1.837 0.000 0.857 111 K HN -0.013 nan 8.250 nan 0.000 0.514 112 A N 0.310 122.964 122.820 -0.277 0.000 2.379 112 A HA 0.213 4.533 4.320 0.000 0.000 0.236 112 A C -0.148 177.394 177.584 -0.069 0.000 1.272 112 A CA -0.181 51.764 52.037 -0.153 0.000 0.886 112 A CB 0.000 18.930 19.000 -0.117 0.000 0.962 112 A HN 0.207 nan 8.150 nan 0.000 0.504 113 T N 0.616 115.140 114.554 -0.050 0.000 2.847 113 T HA 0.462 4.812 4.350 0.000 0.000 0.291 113 T C -0.294 174.423 174.700 0.028 0.000 0.998 113 T CA -0.405 61.697 62.100 0.004 0.000 0.967 113 T CB 1.219 70.093 68.868 0.010 0.000 0.954 113 T HN 0.420 nan 8.240 nan 0.000 0.441 114 R N 1.306 121.854 120.500 0.080 0.000 2.643 114 R HA 0.840 5.180 4.340 0.000 0.000 0.272 114 R C -0.814 175.563 176.300 0.130 0.000 0.995 114 R CA -0.767 55.404 56.100 0.119 0.000 1.032 114 R CB 1.833 32.263 30.300 0.217 0.000 1.126 114 R HN 0.381 nan 8.270 nan 0.000 0.505 115 V N 0.607 120.492 119.914 -0.048 0.000 2.914 115 V HA 0.938 5.058 4.120 0.000 0.000 0.314 115 V C -0.506 175.027 176.094 -0.935 0.000 1.084 115 V CA -0.131 61.968 62.300 -0.333 0.000 0.963 115 V CB 1.991 33.692 31.823 -0.204 0.000 1.025 115 V HN 0.917 nan 8.190 nan 0.000 0.432 116 G N 3.073 110.852 108.800 -1.701 0.000 2.554 116 G HA2 0.644 4.604 3.960 0.000 0.000 0.306 116 G HA3 0.644 4.604 3.960 0.000 0.000 0.306 116 G C -1.856 172.287 174.900 -1.262 0.000 1.320 116 G CA -0.032 43.994 45.100 -1.790 0.000 0.800 116 G HN 1.416 nan 8.290 nan 0.000 0.481 117 Y N -1.674 118.244 120.300 -0.636 0.000 2.644 117 Y HA 0.850 5.401 4.550 0.000 0.000 0.338 117 Y C -0.797 175.290 175.900 0.311 0.000 1.119 117 Y CA -1.487 56.544 58.100 -0.116 0.000 1.060 117 Y CB 1.786 40.215 38.460 -0.051 0.000 1.294 117 Y HN 0.609 nan 8.280 nan 0.000 0.472 118 N N 0.318 119.337 118.700 0.533 0.000 2.446 118 N HA 0.584 5.325 4.740 0.000 0.000 0.272 118 N C -2.188 173.566 175.510 0.406 0.000 1.127 118 N CA -0.564 52.734 53.050 0.412 0.000 0.896 118 N CB 2.437 41.245 38.487 0.535 0.000 1.658 118 N HN 0.663 nan 8.380 nan 0.000 0.483 119 I N 2.375 123.065 120.570 0.200 0.000 2.382 119 I HA 0.422 4.593 4.170 0.000 0.000 0.286 119 I C -1.075 175.131 176.117 0.147 0.000 1.002 119 I CA -0.448 61.022 61.300 0.282 0.000 1.135 119 I CB 0.859 39.005 38.000 0.243 0.000 1.288 119 I HN 0.333 nan 8.210 nan 0.000 0.448 120 F N 3.828 123.940 119.950 0.270 0.000 2.420 120 F HA 0.524 5.052 4.527 0.000 0.000 0.342 120 F C 0.730 176.799 175.800 0.448 0.000 1.113 120 F CA -0.656 57.536 58.000 0.320 0.000 1.059 120 F CB 1.621 40.786 39.000 0.275 0.000 1.128 120 F HN 0.331 nan 8.300 nan 0.000 0.475 121 T N 1.729 116.595 114.554 0.519 0.000 2.952 121 T HA 0.484 4.834 4.350 0.000 0.000 0.286 121 T C 0.446 175.250 174.700 0.173 0.000 1.024 121 T CA -1.190 61.129 62.100 0.366 0.000 1.029 121 T CB 1.266 70.234 68.868 0.167 0.000 1.094 121 T HN 0.402 nan 8.240 nan 0.000 0.515 122 R N -0.177 120.169 120.500 -0.257 0.000 2.995 122 R HA 0.483 4.823 4.340 0.000 0.000 0.287 122 R C -0.689 175.426 176.300 -0.308 0.000 1.168 122 R CA -0.536 55.164 56.100 -0.667 0.000 1.183 122 R CB -0.041 29.870 30.300 -0.648 0.000 1.157 122 R HN 0.264 nan 8.270 nan 0.000 0.577 123 L N 0.000 121.030 121.223 -0.321 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 123 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502