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 3oi2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N -0.513 120.061 120.500 0.123 0.000 2.690 2 R HA 0.605 4.944 4.340 -0.000 0.000 0.269 2 R C -1.218 175.007 176.300 -0.124 0.000 1.037 2 R CA -1.001 55.077 56.100 -0.038 0.000 0.877 2 R CB 3.018 33.241 30.300 -0.129 0.000 1.255 2 R HN 0.641 nan 8.270 nan 0.000 0.467 3 R N 1.724 122.034 120.500 -0.318 0.000 2.265 3 R HA 0.390 4.730 4.340 -0.000 0.000 0.319 3 R C -1.397 174.664 176.300 -0.397 0.000 1.006 3 R CA -0.180 55.797 56.100 -0.205 0.000 0.880 3 R CB 0.658 30.895 30.300 -0.104 0.000 1.077 3 R HN 0.513 nan 8.270 nan 0.000 0.454 4 Y N 1.534 121.824 120.300 -0.017 0.000 2.406 4 Y HA 0.195 4.744 4.550 -0.000 0.000 0.340 4 Y C -0.307 175.553 175.900 -0.067 0.000 0.975 4 Y CA -0.864 57.224 58.100 -0.019 0.000 1.056 4 Y CB 2.315 40.760 38.460 -0.026 0.000 1.210 4 Y HN 0.518 nan 8.280 nan 0.000 0.448 5 E N 2.921 123.206 120.200 0.143 0.000 1.979 5 E HA 0.200 4.550 4.350 -0.000 0.000 0.285 5 E C -0.713 175.914 176.600 0.045 0.000 1.188 5 E CA -0.342 56.109 56.400 0.086 0.000 1.214 5 E CB 0.359 30.334 29.700 0.458 0.000 1.210 5 E HN 0.305 nan 8.360 nan 0.000 0.477 6 V N 3.061 122.928 119.914 -0.078 0.000 2.540 6 V HA -0.053 4.067 4.120 -0.000 0.000 0.297 6 V C 0.570 176.681 176.094 0.029 0.000 1.024 6 V CA 0.236 62.523 62.300 -0.023 0.000 1.105 6 V CB 0.006 31.785 31.823 -0.072 0.000 0.938 6 V HN 0.529 nan 8.190 nan 0.000 0.482 7 N N 4.949 123.732 118.700 0.138 0.000 2.362 7 N HA 0.744 5.484 4.740 -0.000 0.000 0.299 7 N C -0.851 174.778 175.510 0.198 0.000 1.170 7 N CA -0.581 52.615 53.050 0.242 0.000 0.825 7 N CB 2.937 41.600 38.487 0.294 0.000 1.299 7 N HN 0.448 nan 8.380 nan 0.000 0.502 8 I N 0.386 121.106 120.570 0.250 0.000 3.102 8 I HA 0.480 4.650 4.170 -0.000 0.000 0.310 8 I C -1.064 175.167 176.117 0.191 0.000 1.246 8 I CA -0.974 60.435 61.300 0.182 0.000 0.979 8 I CB 2.665 40.759 38.000 0.157 0.000 1.267 8 I HN 0.049 nan 8.210 nan 0.000 0.451 9 V N 3.847 123.819 119.914 0.097 0.000 2.851 9 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 9 V C -1.068 175.009 176.094 -0.029 0.000 1.129 9 V CA -0.469 61.821 62.300 -0.016 0.000 0.932 9 V CB 2.356 34.127 31.823 -0.086 0.000 1.024 9 V HN 0.359 nan 8.190 nan 0.000 0.426 10 L N 2.337 123.534 121.223 -0.044 0.000 2.333 10 L HA 0.582 4.922 4.340 -0.000 0.000 0.263 10 L C 0.298 177.152 176.870 -0.027 0.000 1.014 10 L CA -0.541 54.295 54.840 -0.007 0.000 0.820 10 L CB 1.721 43.803 42.059 0.038 0.000 1.352 10 L HN 0.623 nan 8.230 nan 0.000 0.421 11 N N 3.062 121.744 118.700 -0.029 0.000 2.301 11 N HA -0.043 4.697 4.740 -0.000 0.000 0.267 11 N C -1.781 173.720 175.510 -0.015 0.000 1.304 11 N CA -0.637 52.395 53.050 -0.030 0.000 0.851 11 N CB 0.956 39.423 38.487 -0.032 0.000 1.070 11 N HN 0.347 nan 8.380 nan 0.000 0.483 12 P HA -0.149 nan 4.420 nan 0.000 0.213 12 P C -0.151 177.165 177.300 0.027 0.000 1.170 12 P CA 1.046 64.177 63.100 0.052 0.000 0.893 12 P CB 0.068 31.782 31.700 0.022 0.000 0.784 13 N N 1.058 119.759 118.700 0.002 0.000 2.484 13 N HA 0.099 4.838 4.740 -0.000 0.000 0.295 13 N C -0.356 175.134 175.510 -0.035 0.000 1.240 13 N CA 0.543 53.587 53.050 -0.010 0.000 1.085 13 N CB -0.406 38.076 38.487 -0.007 0.000 1.465 13 N HN 0.217 nan 8.380 nan 0.000 0.496 14 L N 1.581 122.769 121.223 -0.060 0.000 2.562 14 L HA 0.162 4.502 4.340 -0.000 0.000 0.266 14 L C -0.555 176.244 176.870 -0.119 0.000 0.949 14 L CA -0.930 53.849 54.840 -0.103 0.000 0.879 14 L CB 2.432 44.395 42.059 -0.161 0.000 1.278 14 L HN 0.212 nan 8.230 nan 0.000 0.404 15 D N 2.904 123.252 120.400 -0.087 0.000 2.389 15 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 15 D C 1.148 177.387 176.300 -0.103 0.000 1.128 15 D CA -0.087 53.867 54.000 -0.076 0.000 0.884 15 D CB 1.201 41.972 40.800 -0.048 0.000 1.194 15 D HN 0.475 nan 8.370 nan 0.000 0.441 16 Q N 2.088 121.831 119.800 -0.094 0.000 2.585 16 Q HA -0.125 4.215 4.340 -0.000 0.000 0.219 16 Q C 0.709 176.667 176.000 -0.070 0.000 0.984 16 Q CA 0.750 56.495 55.803 -0.096 0.000 0.915 16 Q CB -0.380 28.326 28.738 -0.053 0.000 0.967 16 Q HN 0.309 nan 8.270 nan 0.000 0.530 17 S N 1.365 117.029 115.700 -0.061 0.000 2.294 17 S HA -0.075 4.395 4.470 -0.000 0.000 0.203 17 S C 1.880 176.447 174.600 -0.054 0.000 1.022 17 S CA 0.787 58.959 58.200 -0.046 0.000 0.955 17 S CB -0.161 63.018 63.200 -0.035 0.000 0.943 17 S HN 0.453 nan 8.310 nan 0.000 0.472 18 Q N 0.818 120.583 119.800 -0.059 0.000 2.096 18 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 18 Q C 2.222 178.174 176.000 -0.080 0.000 0.982 18 Q CA 1.071 56.839 55.803 -0.060 0.000 0.850 18 Q CB -0.418 28.286 28.738 -0.056 0.000 0.901 18 Q HN 0.373 nan 8.270 nan 0.000 0.422 19 L N -0.053 121.096 121.223 -0.124 0.000 2.189 19 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 19 L C 2.063 178.857 176.870 -0.128 0.000 1.097 19 L CA 1.146 55.872 54.840 -0.190 0.000 0.764 19 L CB -0.172 41.675 42.059 -0.354 0.000 0.900 19 L HN 0.244 nan 8.230 nan 0.000 0.436 20 A N -1.653 121.116 122.820 -0.085 0.000 2.063 20 A HA 0.012 4.331 4.320 -0.000 0.000 0.211 20 A C 1.931 179.501 177.584 -0.023 0.000 1.177 20 A CA 0.095 52.109 52.037 -0.039 0.000 0.759 20 A CB -0.182 18.800 19.000 -0.029 0.000 0.857 20 A HN 0.237 nan 8.150 nan 0.000 0.468 21 L N 0.422 121.625 121.223 -0.034 0.000 2.042 21 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 21 L C 2.450 179.306 176.870 -0.024 0.000 1.076 21 L CA 1.804 56.627 54.840 -0.027 0.000 0.749 21 L CB -1.271 40.770 42.059 -0.031 0.000 0.893 21 L HN 0.421 nan 8.230 nan 0.000 0.432 22 E N -0.038 120.145 120.200 -0.028 0.000 2.077 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 22 E C 2.139 178.736 176.600 -0.006 0.000 0.989 22 E CA 0.790 57.177 56.400 -0.022 0.000 0.800 22 E CB 0.006 29.692 29.700 -0.023 0.000 0.746 22 E HN 0.463 nan 8.360 nan 0.000 0.452 23 K N 0.766 121.174 120.400 0.014 0.000 2.059 23 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 23 K C 2.185 178.803 176.600 0.030 0.000 1.050 23 K CA 1.599 57.920 56.287 0.057 0.000 0.927 23 K CB -0.191 32.350 32.500 0.069 0.000 0.714 23 K HN 0.146 nan 8.250 nan 0.000 0.447 24 E N 0.476 120.680 120.200 0.007 0.000 2.065 24 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 24 E C 1.915 178.498 176.600 -0.028 0.000 1.016 24 E CA 1.594 57.990 56.400 -0.007 0.000 0.818 24 E CB 0.067 29.760 29.700 -0.013 0.000 0.749 24 E HN 0.188 nan 8.360 nan 0.000 0.453 25 I N 0.700 121.248 120.570 -0.037 0.000 2.252 25 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 25 I C 2.449 178.511 176.117 -0.092 0.000 1.102 25 I CA 1.212 62.476 61.300 -0.060 0.000 1.385 25 I CB -1.199 36.768 38.000 -0.054 0.000 1.064 25 I HN 0.234 nan 8.210 nan 0.000 0.414 26 I N 0.539 121.054 120.570 -0.091 0.000 2.202 26 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 26 I C 2.817 178.800 176.117 -0.224 0.000 1.091 26 I CA 1.045 62.247 61.300 -0.163 0.000 1.368 26 I CB -0.449 37.461 38.000 -0.150 0.000 1.058 26 I HN 0.258 nan 8.210 nan 0.000 0.410 27 Q N 0.791 120.509 119.800 -0.136 0.000 2.045 27 Q HA -0.243 4.096 4.340 -0.000 0.000 0.206 27 Q C 2.355 178.288 176.000 -0.112 0.000 0.991 27 Q CA 1.722 57.467 55.803 -0.098 0.000 0.851 27 Q CB -0.507 28.240 28.738 0.016 0.000 0.911 27 Q HN 0.498 nan 8.270 nan 0.000 0.418 28 R N 0.178 120.622 120.500 -0.094 0.000 2.120 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 28 R C 2.276 178.482 176.300 -0.158 0.000 1.123 28 R CA 1.014 57.054 56.100 -0.100 0.000 0.975 28 R CB -0.287 29.966 30.300 -0.079 0.000 0.866 28 R HN 0.265 nan 8.270 nan 0.000 0.446 29 A N 1.283 123.987 122.820 -0.193 0.000 1.824 29 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 29 A C 2.073 179.459 177.584 -0.331 0.000 1.209 29 A CA 1.185 53.058 52.037 -0.273 0.000 0.614 29 A CB -0.894 17.957 19.000 -0.249 0.000 0.852 29 A HN 0.212 nan 8.150 nan 0.000 0.447 30 L N -0.837 120.212 121.223 -0.290 0.000 2.011 30 L HA -0.375 3.965 4.340 -0.000 0.000 0.225 30 L C 2.716 179.482 176.870 -0.173 0.000 1.084 30 L CA 2.362 57.058 54.840 -0.240 0.000 0.791 30 L CB -0.704 41.204 42.059 -0.251 0.000 0.898 30 L HN 0.605 nan 8.230 nan 0.000 0.440 31 E N 0.127 120.243 120.200 -0.141 0.000 2.068 31 E HA -0.305 4.045 4.350 -0.000 0.000 0.207 31 E C 1.789 178.352 176.600 -0.061 0.000 1.032 31 E CA 2.249 58.602 56.400 -0.079 0.000 0.839 31 E CB -0.165 29.495 29.700 -0.066 0.000 0.758 31 E HN 0.559 nan 8.360 nan 0.000 0.457 32 N N -1.116 117.512 118.700 -0.121 0.000 2.132 32 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 32 N C -0.051 175.545 175.510 0.143 0.000 1.015 32 N CA 0.912 53.924 53.050 -0.063 0.000 0.864 32 N CB -0.152 38.225 38.487 -0.183 0.000 1.006 32 N HN 0.239 nan 8.380 nan 0.000 0.430 33 Y N 0.128 120.395 120.300 -0.055 0.000 2.353 33 Y HA 0.280 4.830 4.550 -0.000 0.000 0.340 33 Y C 1.178 177.045 175.900 -0.055 0.000 0.972 33 Y CA -1.461 56.604 58.100 -0.057 0.000 1.157 33 Y CB 1.244 39.660 38.460 -0.074 0.000 1.157 33 Y HN -0.037 nan 8.280 nan 0.000 0.495 34 G N 3.064 111.931 108.800 0.112 0.000 2.524 34 G HA2 0.091 4.050 3.960 -0.000 0.000 0.275 34 G HA3 0.091 4.050 3.960 -0.000 0.000 0.275 34 G C 0.232 175.155 174.900 0.037 0.000 0.634 34 G CA -0.063 45.069 45.100 0.053 0.000 2.066 34 G HN 0.696 nan 8.290 nan 0.000 0.557 35 A N 2.426 125.260 122.820 0.024 0.000 2.269 35 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 35 A C 0.795 178.385 177.584 0.011 0.000 1.266 35 A CA -0.804 51.238 52.037 0.008 0.000 0.894 35 A CB 0.438 19.422 19.000 -0.027 0.000 1.147 35 A HN 0.535 nan 8.150 nan 0.000 0.537 36 R N 4.114 124.627 120.500 0.022 0.000 2.608 36 R HA 0.324 4.664 4.340 -0.000 0.000 0.277 36 R C -0.742 175.572 176.300 0.023 0.000 1.341 36 R CA -0.278 55.836 56.100 0.023 0.000 1.199 36 R CB -0.275 30.041 30.300 0.026 0.000 1.156 36 R HN 0.545 nan 8.270 nan 0.000 0.558 37 V N 4.594 124.524 119.914 0.027 0.000 2.681 37 V HA -0.138 3.981 4.120 -0.000 0.000 0.306 37 V C 1.052 177.163 176.094 0.029 0.000 1.077 37 V CA 1.023 63.346 62.300 0.039 0.000 1.224 37 V CB 0.750 32.626 31.823 0.088 0.000 0.879 37 V HN 0.830 nan 8.190 nan 0.000 0.494 38 E N 2.592 122.798 120.200 0.011 0.000 2.419 38 E HA 0.183 4.533 4.350 -0.000 0.000 0.197 38 E C 0.711 177.338 176.600 0.045 0.000 0.920 38 E CA -0.270 56.146 56.400 0.025 0.000 1.085 38 E CB 0.640 30.355 29.700 0.025 0.000 1.084 38 E HN 0.641 nan 8.360 nan 0.000 0.490 39 K N 0.348 120.774 120.400 0.044 0.000 2.642 39 K HA 0.582 4.902 4.320 -0.000 0.000 0.273 39 K C -1.295 175.351 176.600 0.077 0.000 1.029 39 K CA -0.682 55.692 56.287 0.144 0.000 1.071 39 K CB 1.985 34.732 32.500 0.412 0.000 1.451 39 K HN -0.096 nan 8.250 nan 0.000 0.559 40 V N 1.110 121.156 119.914 0.220 0.000 2.811 40 V HA 0.072 4.192 4.120 -0.000 0.000 0.239 40 V C -2.287 173.891 176.094 0.140 0.000 1.865 40 V CA -0.308 62.024 62.300 0.054 0.000 0.797 40 V CB 1.244 32.969 31.823 -0.163 0.000 1.267 40 V HN 0.863 nan 8.190 nan 0.000 0.519 41 E N 4.085 124.426 120.200 0.235 0.000 4.052 41 E HA 0.255 4.604 4.350 -0.000 0.000 0.219 41 E C -0.079 176.545 176.600 0.040 0.000 1.166 41 E CA -0.176 56.282 56.400 0.097 0.000 1.338 41 E CB 1.082 30.782 29.700 -0.001 0.000 1.212 41 E HN 0.783 nan 8.360 nan 0.000 0.432 42 E N 1.765 121.964 120.200 -0.001 0.000 2.558 42 E HA -0.142 4.208 4.350 -0.000 0.000 0.235 42 E C 0.391 176.991 176.600 -0.000 0.000 1.217 42 E CA -0.058 56.361 56.400 0.031 0.000 0.955 42 E CB 0.221 29.960 29.700 0.065 0.000 1.027 42 E HN 0.399 nan 8.360 nan 0.000 0.491 43 L N 4.377 125.581 121.223 -0.032 0.000 2.068 43 L HA 0.140 4.480 4.340 -0.000 0.000 0.204 43 L C 1.350 178.048 176.870 -0.288 0.000 1.076 43 L CA 1.700 56.477 54.840 -0.105 0.000 0.753 43 L CB -0.629 41.376 42.059 -0.091 0.000 0.910 43 L HN 0.882 nan 8.230 nan 0.000 0.439 44 G N -0.531 107.979 108.800 -0.484 0.000 2.796 44 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 44 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 44 G C -0.448 173.984 174.900 -0.781 0.000 1.381 44 G CA -0.462 43.690 45.100 -1.580 0.000 0.867 44 G HN 0.376 nan 8.290 nan 0.000 0.552 45 L N -0.301 120.454 121.223 -0.780 0.000 4.355 45 L HA -0.055 4.285 4.340 -0.000 0.000 0.532 45 L C 0.781 177.638 176.870 -0.021 0.000 0.971 45 L CA 1.593 56.351 54.840 -0.137 0.000 0.563 45 L CB -0.218 41.855 42.059 0.023 0.000 0.785 45 L HN 0.797 nan 8.230 nan 0.000 1.040 46 R N 5.598 126.173 120.500 0.125 0.000 2.713 46 R HA 0.241 4.581 4.340 -0.000 0.000 0.282 46 R C -0.451 175.943 176.300 0.156 0.000 1.472 46 R CA -0.848 55.356 56.100 0.174 0.000 1.060 46 R CB 0.948 31.392 30.300 0.241 0.000 1.237 46 R HN 0.688 nan 8.270 nan 0.000 0.484 47 R N 2.634 123.171 120.500 0.062 0.000 3.752 47 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 47 R C 0.352 176.674 176.300 0.038 0.000 0.592 47 R CA 0.633 56.755 56.100 0.036 0.000 0.981 47 R CB -0.179 30.130 30.300 0.015 0.000 0.973 47 R HN 0.350 nan 8.270 nan 0.000 0.330 48 L N 1.946 123.183 121.223 0.023 0.000 2.466 48 L HA 0.108 4.448 4.340 -0.000 0.000 0.257 48 L C 1.727 178.553 176.870 -0.074 0.000 1.189 48 L CA 0.154 54.980 54.840 -0.022 0.000 0.813 48 L CB 0.736 42.739 42.059 -0.093 0.000 1.118 48 L HN 0.714 nan 8.230 nan 0.000 0.471 49 A N 1.755 124.478 122.820 -0.161 0.000 1.845 49 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 49 A C 0.283 177.873 177.584 0.010 0.000 1.195 49 A CA 1.512 53.505 52.037 -0.074 0.000 0.616 49 A CB -0.392 18.587 19.000 -0.035 0.000 0.832 49 A HN 0.683 nan 8.150 nan 0.000 0.443 50 Y N -3.102 117.229 120.300 0.051 0.000 2.524 50 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 50 Y C -3.069 172.855 175.900 0.041 0.000 1.005 50 Y CA -3.658 54.466 58.100 0.040 0.000 1.025 50 Y CB 0.491 38.972 38.460 0.035 0.000 1.275 50 Y HN -0.069 nan 8.280 nan 0.000 0.460 51 P HA 0.034 nan 4.420 nan 0.000 0.264 51 P C -0.422 176.981 177.300 0.172 0.000 1.193 51 P CA 0.243 63.411 63.100 0.113 0.000 0.763 51 P CB 0.869 32.627 31.700 0.096 0.000 0.810 52 I N 2.465 123.084 120.570 0.083 0.000 2.316 52 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 52 I C 0.806 176.958 176.117 0.059 0.000 1.107 52 I CA -0.945 60.413 61.300 0.098 0.000 1.219 52 I CB -0.732 37.293 38.000 0.042 0.000 1.455 52 I HN 0.592 nan 8.210 nan 0.000 0.498 53 A N 6.067 128.927 122.820 0.067 0.000 2.165 53 A HA -0.176 4.144 4.320 -0.000 0.000 0.272 53 A C 1.171 178.774 177.584 0.032 0.000 1.398 53 A CA 0.813 52.875 52.037 0.042 0.000 0.726 53 A CB -1.061 17.956 19.000 0.029 0.000 1.179 53 A HN 0.703 nan 8.150 nan 0.000 0.327 54 K N -0.664 119.758 120.400 0.036 0.000 11.019 54 K HA -0.244 4.076 4.320 -0.000 0.000 0.526 54 K C 0.077 176.692 176.600 0.025 0.000 0.390 54 K CA 2.173 58.476 56.287 0.028 0.000 1.933 54 K CB -1.716 30.795 32.500 0.018 0.000 0.774 54 K HN 0.929 nan 8.250 nan 0.000 1.230 55 D N 4.084 124.492 120.400 0.014 0.000 2.389 55 D HA 0.051 4.691 4.640 -0.000 0.000 0.263 55 D C -1.481 174.820 176.300 0.001 0.000 1.255 55 D CA -0.564 53.440 54.000 0.006 0.000 0.914 55 D CB 0.656 41.454 40.800 -0.002 0.000 1.116 55 D HN 0.147 nan 8.370 nan 0.000 0.502 56 P HA -0.085 nan 4.420 nan 0.000 0.247 56 P C -0.355 176.938 177.300 -0.011 0.000 1.225 56 P CA 0.547 63.648 63.100 0.002 0.000 0.768 56 P CB 0.473 32.182 31.700 0.014 0.000 1.020 57 Q N -0.623 119.167 119.800 -0.016 0.000 2.359 57 Q HA 0.722 5.061 4.340 -0.000 0.000 0.275 57 Q C -0.166 175.784 176.000 -0.082 0.000 1.082 57 Q CA -0.925 54.865 55.803 -0.022 0.000 0.849 57 Q CB 2.320 31.061 28.738 0.006 0.000 1.377 57 Q HN -0.041 nan 8.270 nan 0.000 0.452 58 G N 0.796 109.496 108.800 -0.167 0.000 2.334 58 G HA2 0.179 4.139 3.960 -0.000 0.000 0.290 58 G HA3 0.179 4.139 3.960 -0.000 0.000 0.290 58 G C -1.937 172.613 174.900 -0.584 0.000 1.310 58 G CA -0.544 44.341 45.100 -0.358 0.000 1.308 58 G HN 0.483 nan 8.290 nan 0.000 0.612 59 Y N 2.665 122.753 120.300 -0.353 0.000 2.784 59 Y HA 0.305 4.854 4.550 -0.000 0.000 0.355 59 Y C 0.252 176.010 175.900 -0.236 0.000 1.198 59 Y CA 0.284 58.258 58.100 -0.211 0.000 1.588 59 Y CB -0.242 38.167 38.460 -0.084 0.000 1.220 59 Y HN 0.379 nan 8.280 nan 0.000 0.517 60 F N 4.980 124.893 119.950 -0.062 0.000 2.389 60 F HA 0.364 4.891 4.527 -0.000 0.000 0.337 60 F C -0.290 175.547 175.800 0.063 0.000 1.112 60 F CA -0.345 57.664 58.000 0.015 0.000 1.192 60 F CB 0.442 39.422 39.000 -0.033 0.000 1.185 60 F HN 0.203 nan 8.300 nan 0.000 0.552 61 L N 0.980 122.413 121.223 0.349 0.000 2.194 61 L HA 0.609 4.948 4.340 -0.000 0.000 0.248 61 L C -1.678 175.427 176.870 0.393 0.000 1.071 61 L CA -1.107 53.912 54.840 0.297 0.000 0.901 61 L CB 1.784 44.068 42.059 0.376 0.000 1.497 61 L HN 0.725 nan 8.230 nan 0.000 0.442 62 W N 0.733 122.044 121.300 0.019 0.000 3.890 62 W HA 0.400 5.060 4.660 -0.000 0.000 0.298 62 W C -2.270 174.231 176.519 -0.031 0.000 1.165 62 W CA -0.546 56.850 57.345 0.084 0.000 1.343 62 W CB 0.308 29.783 29.460 0.025 0.000 1.067 62 W HN 0.307 nan 8.180 nan 0.000 0.398 63 Y N 5.378 125.412 120.300 -0.443 0.000 2.575 63 Y HA 0.254 4.804 4.550 -0.000 0.000 0.326 63 Y C 0.814 176.224 175.900 -0.818 0.000 0.979 63 Y CA -1.083 56.722 58.100 -0.490 0.000 1.286 63 Y CB 1.222 39.553 38.460 -0.215 0.000 1.093 63 Y HN 0.357 nan 8.280 nan 0.000 0.501 64 Q N 3.572 122.642 119.800 -1.216 0.000 2.349 64 Q HA 0.345 4.684 4.340 -0.000 0.000 0.287 64 Q C -0.758 175.090 176.000 -0.253 0.000 1.044 64 Q CA -0.019 55.342 55.803 -0.737 0.000 0.918 64 Q CB 0.869 29.272 28.738 -0.557 0.000 1.242 64 Q HN 0.643 nan 8.270 nan 0.000 0.405 65 V N 0.313 120.170 119.914 -0.094 0.000 3.178 65 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 65 V C -1.438 174.713 176.094 0.094 0.000 1.262 65 V CA -1.008 61.293 62.300 0.002 0.000 1.030 65 V CB 1.958 33.777 31.823 -0.007 0.000 1.074 65 V HN 0.935 nan 8.190 nan 0.000 0.438 66 E N 3.882 124.131 120.200 0.082 0.000 2.207 66 E HA 0.703 5.053 4.350 -0.000 0.000 0.250 66 E C -0.724 175.940 176.600 0.106 0.000 0.890 66 E CA -0.655 55.808 56.400 0.106 0.000 0.749 66 E CB 1.389 31.122 29.700 0.055 0.000 1.193 66 E HN 0.936 nan 8.360 nan 0.000 0.423 67 M N 2.306 122.006 119.600 0.166 0.000 2.667 67 M HA 0.715 5.195 4.480 -0.000 0.000 0.286 67 M C -2.726 173.637 176.300 0.105 0.000 1.270 67 M CA -2.336 53.019 55.300 0.092 0.000 0.826 67 M CB 2.345 34.953 32.600 0.015 0.000 1.743 67 M HN -0.010 nan 8.290 nan 0.000 0.460 68 P HA 0.011 nan 4.420 nan 0.000 0.267 68 P C -0.345 176.970 177.300 0.025 0.000 1.200 68 P CA 0.217 63.333 63.100 0.028 0.000 0.772 68 P CB 0.377 32.069 31.700 -0.014 0.000 0.855 69 E N 4.060 124.292 120.200 0.054 0.000 1.998 69 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 69 E C 1.250 177.841 176.600 -0.014 0.000 0.994 69 E CA 1.464 57.905 56.400 0.070 0.000 0.835 69 E CB -1.665 28.085 29.700 0.083 0.000 0.786 69 E HN 0.529 nan 8.360 nan 0.000 0.467 70 D N 1.827 122.212 120.400 -0.024 0.000 2.370 70 D HA -0.302 4.338 4.640 -0.000 0.000 0.190 70 D C 1.890 178.128 176.300 -0.104 0.000 1.019 70 D CA 1.852 55.819 54.000 -0.055 0.000 0.869 70 D CB -0.935 39.830 40.800 -0.059 0.000 0.944 70 D HN 0.186 nan 8.370 nan 0.000 0.456 71 R N 0.422 120.832 120.500 -0.150 0.000 2.293 71 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 71 R C 2.460 178.646 176.300 -0.191 0.000 1.091 71 R CA 0.590 56.538 56.100 -0.252 0.000 1.004 71 R CB -0.484 29.600 30.300 -0.359 0.000 0.865 71 R HN 0.272 nan 8.270 nan 0.000 0.469 72 V N 1.813 121.632 119.914 -0.159 0.000 2.282 72 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 72 V C 1.614 177.643 176.094 -0.108 0.000 1.057 72 V CA 2.050 64.236 62.300 -0.190 0.000 1.032 72 V CB -0.281 31.367 31.823 -0.292 0.000 0.645 72 V HN 0.375 nan 8.190 nan 0.000 0.447 73 N N 0.207 118.862 118.700 -0.074 0.000 2.244 73 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 73 N C 1.481 176.984 175.510 -0.012 0.000 1.016 73 N CA 1.678 54.707 53.050 -0.035 0.000 0.866 73 N CB -0.461 38.011 38.487 -0.025 0.000 0.980 73 N HN 0.638 nan 8.380 nan 0.000 0.430 74 D N 1.416 121.801 120.400 -0.025 0.000 2.084 74 D HA -0.135 4.504 4.640 -0.000 0.000 0.194 74 D C 2.168 178.581 176.300 0.188 0.000 0.990 74 D CA 0.372 54.390 54.000 0.030 0.000 0.826 74 D CB -0.472 40.264 40.800 -0.106 0.000 0.971 74 D HN 0.177 nan 8.370 nan 0.000 0.453 75 L N 1.088 122.476 121.223 0.276 0.000 1.978 75 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 75 L C 2.473 179.379 176.870 0.059 0.000 1.075 75 L CA 2.089 57.085 54.840 0.260 0.000 0.767 75 L CB -0.407 41.773 42.059 0.200 0.000 0.890 75 L HN -0.002 nan 8.230 nan 0.000 0.434 76 A N -0.232 122.599 122.820 0.018 0.000 1.929 76 A HA -0.382 3.938 4.320 -0.000 0.000 0.221 76 A C 2.364 179.954 177.584 0.009 0.000 1.211 76 A CA 2.607 54.643 52.037 -0.001 0.000 0.657 76 A CB -0.862 18.136 19.000 -0.003 0.000 0.827 76 A HN 0.603 nan 8.150 nan 0.000 0.462 77 R N -0.860 119.655 120.500 0.024 0.000 2.061 77 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 77 R C 2.232 178.537 176.300 0.009 0.000 1.140 77 R CA 1.705 57.817 56.100 0.020 0.000 0.940 77 R CB -0.403 29.913 30.300 0.026 0.000 0.839 77 R HN 0.535 nan 8.270 nan 0.000 0.429 78 E N 0.609 120.818 120.200 0.015 0.000 2.164 78 E HA -0.252 4.097 4.350 -0.000 0.000 0.206 78 E C 1.847 178.417 176.600 -0.049 0.000 1.032 78 E CA 2.238 58.623 56.400 -0.025 0.000 0.832 78 E CB -0.364 29.290 29.700 -0.077 0.000 0.742 78 E HN 0.463 nan 8.360 nan 0.000 0.460 79 L N -0.197 120.994 121.223 -0.053 0.000 2.083 79 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 79 L C 2.502 179.355 176.870 -0.027 0.000 1.083 79 L CA 1.551 56.357 54.840 -0.056 0.000 0.752 79 L CB -0.736 41.288 42.059 -0.058 0.000 0.899 79 L HN 0.128 nan 8.230 nan 0.000 0.433 80 R N 0.371 120.865 120.500 -0.011 0.000 2.189 80 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 80 R C 2.086 178.385 176.300 -0.003 0.000 1.074 80 R CA 0.789 56.889 56.100 0.001 0.000 0.991 80 R CB -0.386 29.920 30.300 0.010 0.000 0.883 80 R HN 0.393 nan 8.270 nan 0.000 0.457 81 I N 1.706 122.270 120.570 -0.010 0.000 2.032 81 I HA -0.259 3.910 4.170 -0.000 0.000 0.228 81 I C 0.640 176.749 176.117 -0.013 0.000 1.030 81 I CA 1.014 62.307 61.300 -0.012 0.000 1.318 81 I CB -0.514 37.475 38.000 -0.018 0.000 1.049 81 I HN 0.012 nan 8.210 nan 0.000 0.387 82 R N 3.044 123.531 120.500 -0.021 0.000 3.209 82 R HA -0.144 4.196 4.340 -0.000 0.000 0.307 82 R C 0.636 176.928 176.300 -0.014 0.000 0.723 82 R CA 0.376 56.464 56.100 -0.021 0.000 1.087 82 R CB -0.948 29.335 30.300 -0.028 0.000 0.904 82 R HN 0.448 nan 8.270 nan 0.000 0.383 83 D N 2.276 122.670 120.400 -0.011 0.000 2.133 83 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 83 D C 1.090 177.385 176.300 -0.008 0.000 0.997 83 D CA 1.249 55.245 54.000 -0.007 0.000 0.840 83 D CB 0.036 40.832 40.800 -0.007 0.000 0.947 83 D HN 0.412 nan 8.370 nan 0.000 0.452 84 N N -0.031 118.661 118.700 -0.013 0.000 2.513 84 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 84 N C -0.012 175.491 175.510 -0.012 0.000 1.056 84 N CA 0.138 53.179 53.050 -0.016 0.000 0.907 84 N CB 0.153 38.626 38.487 -0.023 0.000 0.954 84 N HN -0.003 nan 8.380 nan 0.000 0.445 85 V N 1.646 121.556 119.914 -0.007 0.000 2.153 85 V HA 0.139 4.259 4.120 -0.000 0.000 0.250 85 V C 1.198 177.296 176.094 0.006 0.000 1.334 85 V CA -0.115 62.186 62.300 0.001 0.000 1.249 85 V CB 0.082 31.904 31.823 -0.002 0.000 1.371 85 V HN 0.179 nan 8.190 nan 0.000 0.498 86 R N 2.048 122.548 120.500 -0.001 0.000 2.341 86 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 86 R C 0.967 177.283 176.300 0.026 0.000 1.082 86 R CA 0.637 56.740 56.100 0.005 0.000 1.017 86 R CB 0.098 30.390 30.300 -0.014 0.000 0.860 86 R HN 0.588 nan 8.270 nan 0.000 0.473 87 R N -1.279 119.242 120.500 0.035 0.000 3.062 87 R HA 0.198 4.538 4.340 -0.000 0.000 0.279 87 R C -2.187 174.159 176.300 0.075 0.000 1.003 87 R CA -0.493 55.644 56.100 0.061 0.000 0.872 87 R CB 1.313 31.665 30.300 0.086 0.000 1.280 87 R HN -0.083 nan 8.270 nan 0.000 0.516 88 V N 3.329 123.291 119.914 0.080 0.000 2.924 88 V HA 0.505 4.625 4.120 -0.000 0.000 0.300 88 V C -0.818 175.326 176.094 0.084 0.000 1.227 88 V CA -0.642 61.705 62.300 0.079 0.000 0.954 88 V CB 2.047 33.894 31.823 0.041 0.000 1.055 88 V HN 0.809 nan 8.190 nan 0.000 0.429 89 M N 5.435 125.096 119.600 0.101 0.000 2.073 89 M HA 0.422 4.901 4.480 -0.000 0.000 0.218 89 M C -1.455 174.906 176.300 0.102 0.000 0.949 89 M CA -0.263 55.098 55.300 0.101 0.000 0.722 89 M CB 1.125 33.799 32.600 0.123 0.000 1.762 89 M HN 0.449 nan 8.290 nan 0.000 0.348 90 V N 3.641 123.595 119.914 0.066 0.000 2.493 90 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 90 V C 0.156 176.329 176.094 0.132 0.000 1.016 90 V CA 0.198 62.536 62.300 0.063 0.000 1.097 90 V CB 0.625 32.429 31.823 -0.031 0.000 0.947 90 V HN 0.559 nan 8.190 nan 0.000 0.479 91 V N 4.683 124.718 119.914 0.201 0.000 3.046 91 V HA 0.486 4.606 4.120 -0.000 0.000 0.316 91 V C -0.008 176.273 176.094 0.312 0.000 1.104 91 V CA -1.272 61.161 62.300 0.222 0.000 1.006 91 V CB 2.124 34.047 31.823 0.166 0.000 1.058 91 V HN 0.842 nan 8.190 nan 0.000 0.440 92 K N 0.904 121.405 120.400 0.168 0.000 2.144 92 K HA 0.500 4.820 4.320 -0.000 0.000 0.270 92 K C -0.039 176.525 176.600 -0.061 0.000 1.005 92 K CA -0.081 56.133 56.287 -0.123 0.000 0.932 92 K CB 1.329 33.695 32.500 -0.222 0.000 1.021 92 K HN 0.745 nan 8.250 nan 0.000 0.462 93 S N 2.000 117.631 115.700 -0.116 0.000 2.646 93 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 93 S C -1.249 173.332 174.600 -0.032 0.000 1.222 93 S CA -0.593 57.602 58.200 -0.009 0.000 1.014 93 S CB 0.821 64.043 63.200 0.035 0.000 0.991 93 S HN 0.622 nan 8.310 nan 0.000 0.533 94 Q N 1.037 120.841 119.800 0.007 0.000 2.377 94 Q HA 0.321 4.660 4.340 -0.000 0.000 0.279 94 Q C -1.500 174.499 176.000 -0.002 0.000 1.049 94 Q CA -0.680 55.116 55.803 -0.012 0.000 0.825 94 Q CB 1.567 30.299 28.738 -0.010 0.000 1.401 94 Q HN 0.599 nan 8.270 nan 0.000 0.404 95 E N 2.900 123.083 120.200 -0.028 0.000 2.059 95 E HA 0.076 4.426 4.350 -0.000 0.000 0.262 95 E C -1.890 174.691 176.600 -0.032 0.000 1.230 95 E CA -1.011 55.371 56.400 -0.030 0.000 0.951 95 E CB -0.282 29.385 29.700 -0.056 0.000 1.038 95 E HN 0.316 nan 8.360 nan 0.000 0.425 96 P HA -0.076 nan 4.420 nan 0.000 0.275 96 P C -0.863 176.523 177.300 0.145 0.000 1.271 96 P CA 0.291 63.434 63.100 0.071 0.000 0.861 96 P CB 0.338 32.076 31.700 0.063 0.000 1.071 97 F N -0.053 119.894 119.950 -0.006 0.000 2.651 97 F HA 0.369 4.896 4.527 -0.000 0.000 0.329 97 F C -1.447 174.348 175.800 -0.010 0.000 1.186 97 F CA -1.361 56.635 58.000 -0.006 0.000 1.046 97 F CB 0.706 39.704 39.000 -0.004 0.000 1.296 97 F HN 0.019 nan 8.300 nan 0.000 0.497 98 L N 2.864 124.180 121.223 0.155 0.000 2.301 98 L HA 1.058 5.398 4.340 -0.000 0.000 0.264 98 L C -0.444 176.331 176.870 -0.159 0.000 1.016 98 L CA -1.575 53.246 54.840 -0.032 0.000 0.821 98 L CB 0.473 42.544 42.059 0.021 0.000 1.346 98 L HN 0.553 nan 8.230 nan 0.000 0.429 99 A N 0.175 122.919 122.820 -0.128 0.000 2.293 99 A HA 0.629 4.948 4.320 -0.000 0.000 0.302 99 A C 0.115 177.658 177.584 -0.069 0.000 1.119 99 A CA -0.254 51.708 52.037 -0.124 0.000 0.823 99 A CB -0.507 18.428 19.000 -0.109 0.000 1.097 99 A HN 1.003 nan 8.150 nan 0.000 0.491 100 N N -0.781 117.884 118.700 -0.059 0.000 2.671 100 N HA -0.103 4.637 4.740 -0.000 0.000 0.261 100 N C 0.271 175.770 175.510 -0.018 0.000 1.053 100 N CA 0.255 53.285 53.050 -0.034 0.000 0.732 100 N CB -1.282 37.187 38.487 -0.029 0.000 0.887 100 N HN 1.222 nan 8.380 nan 0.000 0.546 101 A N 0.000 122.814 122.820 -0.009 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.048 52.037 0.018 0.000 0.836 101 A CB 0.000 19.025 19.000 0.042 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486