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 3aoh_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYP 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 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 E N 0.982 121.179 120.200 -0.005 0.000 2.227 3 E HA 0.600 4.950 4.350 0.000 0.000 0.268 3 E C -2.731 173.871 176.600 0.004 0.000 0.907 3 E CA -1.981 54.423 56.400 0.007 0.000 0.786 3 E CB 1.088 30.802 29.700 0.024 0.000 1.191 3 E HN 0.214 nan 8.360 nan 0.000 0.411 4 P HA 0.077 nan 4.420 nan 0.000 0.256 4 P C 0.290 177.594 177.300 0.008 0.000 1.189 4 P CA 0.569 63.670 63.100 0.003 0.000 0.808 4 P CB 0.014 31.714 31.700 -0.000 0.000 0.793 5 G N 3.965 112.766 108.800 0.002 0.000 2.416 5 G HA2 -0.338 3.622 3.960 0.000 0.000 0.301 5 G HA3 -0.338 3.622 3.960 0.000 0.000 0.301 5 G C 0.939 175.855 174.900 0.027 0.000 0.985 5 G CA 0.347 45.452 45.100 0.007 0.000 0.934 5 G HN 0.629 nan 8.290 nan 0.000 0.513 6 I N -1.066 119.520 120.570 0.027 0.000 2.248 6 I HA -0.220 3.950 4.170 0.000 0.000 0.248 6 I C 2.300 178.484 176.117 0.111 0.000 1.107 6 I CA 2.402 63.754 61.300 0.086 0.000 1.373 6 I CB -0.017 38.000 38.000 0.028 0.000 1.055 6 I HN 0.315 nan 8.210 nan 0.000 0.418 7 D N 0.842 121.234 120.400 -0.014 0.000 2.104 7 D HA -0.213 4.427 4.640 0.000 0.000 0.194 7 D C 2.184 178.526 176.300 0.071 0.000 0.994 7 D CA 1.471 55.457 54.000 -0.022 0.000 0.830 7 D CB 0.009 40.773 40.800 -0.060 0.000 0.959 7 D HN 0.328 nan 8.370 nan 0.000 0.452 8 K N 0.026 120.456 120.400 0.050 0.000 2.032 8 K HA -0.142 4.178 4.320 0.000 0.000 0.209 8 K C 2.212 178.855 176.600 0.073 0.000 1.048 8 K CA 0.730 57.047 56.287 0.051 0.000 0.927 8 K CB -0.255 32.263 32.500 0.031 0.000 0.712 8 K HN 0.158 nan 8.250 nan 0.000 0.441 9 L N 0.007 121.285 121.223 0.091 0.000 1.956 9 L HA -0.233 4.107 4.340 0.000 0.000 0.216 9 L C 2.366 179.280 176.870 0.074 0.000 1.073 9 L CA 1.609 56.488 54.840 0.066 0.000 0.762 9 L CB -0.525 41.595 42.059 0.102 0.000 0.889 9 L HN 0.135 nan 8.230 nan 0.000 0.433 10 F N -0.070 119.842 119.950 -0.062 0.000 2.147 10 F HA -0.264 4.263 4.527 0.000 0.000 0.301 10 F C 2.391 178.164 175.800 -0.046 0.000 1.084 10 F CA 1.241 59.201 58.000 -0.066 0.000 1.268 10 F CB -0.696 38.267 39.000 -0.062 0.000 1.009 10 F HN 0.151 nan 8.300 nan 0.000 0.486 11 G N -0.789 108.103 108.800 0.152 0.000 2.443 11 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 11 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 11 G C 1.552 176.487 174.900 0.059 0.000 1.131 11 G CA 0.452 45.605 45.100 0.088 0.000 0.775 11 G HN 0.278 nan 8.290 nan 0.000 0.547 12 M N 0.454 120.074 119.600 0.034 0.000 2.557 12 M HA 0.094 4.574 4.480 0.000 0.000 0.259 12 M C 0.520 176.845 176.300 0.041 0.000 1.086 12 M CA 0.426 55.751 55.300 0.041 0.000 1.096 12 M CB 0.059 32.630 32.600 -0.047 0.000 1.424 12 M HN 0.157 nan 8.290 nan 0.000 0.488 13 V N -3.120 116.776 119.914 -0.031 0.000 2.914 13 V HA 0.307 4.427 4.120 0.000 0.000 0.314 13 V C 0.419 176.509 176.094 -0.006 0.000 1.084 13 V CA -0.981 61.303 62.300 -0.028 0.000 0.963 13 V CB 1.496 33.215 31.823 -0.174 0.000 1.025 13 V HN 0.246 nan 8.190 nan 0.000 0.432 14 D N 1.097 121.513 120.400 0.027 0.000 2.312 14 D HA 0.009 4.649 4.640 0.000 0.000 0.211 14 D C 0.804 177.099 176.300 -0.009 0.000 0.964 14 D CA 1.073 55.086 54.000 0.021 0.000 0.877 14 D CB 0.641 41.465 40.800 0.040 0.000 0.924 14 D HN 0.631 nan 8.370 nan 0.000 0.515 15 S N -0.881 114.789 115.700 -0.051 0.000 2.543 15 S HA 0.238 4.708 4.470 0.000 0.000 0.271 15 S C 0.410 174.869 174.600 -0.235 0.000 1.148 15 S CA -0.852 57.296 58.200 -0.087 0.000 0.914 15 S CB 2.323 65.520 63.200 -0.004 0.000 1.096 15 S HN -0.008 nan 8.310 nan 0.000 0.471 16 K N 2.555 122.721 120.400 -0.389 0.000 1.998 16 K HA -0.233 4.087 4.320 0.000 0.000 0.228 16 K C 1.028 177.256 176.600 -0.620 0.000 1.053 16 K CA 2.674 58.536 56.287 -0.708 0.000 0.988 16 K CB -0.613 31.395 32.500 -0.820 0.000 0.735 16 K HN 0.799 nan 8.250 nan 0.000 0.448 17 Y N 0.440 120.652 120.300 -0.148 0.000 2.283 17 Y HA -0.250 4.300 4.550 0.000 0.000 0.285 17 Y C 2.520 178.351 175.900 -0.115 0.000 1.176 17 Y CA 1.814 59.851 58.100 -0.106 0.000 1.229 17 Y CB -0.631 37.797 38.460 -0.053 0.000 0.975 17 Y HN 0.274 nan 8.280 nan 0.000 0.537 18 R N 0.350 120.823 120.500 -0.045 0.000 2.073 18 R HA -0.184 4.156 4.340 0.000 0.000 0.234 18 R C 2.169 178.390 176.300 -0.132 0.000 1.134 18 R CA 1.417 57.484 56.100 -0.054 0.000 0.952 18 R CB -0.630 29.642 30.300 -0.046 0.000 0.850 18 R HN 0.365 nan 8.270 nan 0.000 0.433 19 L N 0.948 122.024 121.223 -0.246 0.000 2.021 19 L HA -0.231 4.109 4.340 0.000 0.000 0.215 19 L C 1.979 178.735 176.870 -0.190 0.000 1.074 19 L CA 2.428 57.092 54.840 -0.293 0.000 0.760 19 L CB -0.715 41.077 42.059 -0.444 0.000 0.889 19 L HN 0.305 nan 8.230 nan 0.000 0.433 20 T N -1.301 113.166 114.554 -0.144 0.000 2.622 20 T HA -0.222 4.128 4.350 0.000 0.000 0.266 20 T C 1.924 176.602 174.700 -0.036 0.000 1.047 20 T CA 1.887 63.952 62.100 -0.058 0.000 1.159 20 T CB -0.794 68.078 68.868 0.006 0.000 0.863 20 T HN 0.223 nan 8.240 nan 0.000 0.422 21 V N 1.738 121.639 119.914 -0.023 0.000 2.250 21 V HA -0.221 3.899 4.120 0.000 0.000 0.250 21 V C 2.762 178.841 176.094 -0.025 0.000 1.060 21 V CA 1.870 64.163 62.300 -0.010 0.000 1.030 21 V CB -1.131 30.694 31.823 0.003 0.000 0.643 21 V HN 0.362 nan 8.190 nan 0.000 0.445 22 V N -0.350 119.529 119.914 -0.057 0.000 2.237 22 V HA -0.244 3.876 4.120 0.000 0.000 0.245 22 V C 2.407 178.465 176.094 -0.061 0.000 1.046 22 V CA 2.059 64.316 62.300 -0.071 0.000 1.007 22 V CB -0.895 30.821 31.823 -0.178 0.000 0.638 22 V HN 0.391 nan 8.190 nan 0.000 0.445 23 V N 0.572 120.441 119.914 -0.076 0.000 2.278 23 V HA -0.340 3.780 4.120 0.000 0.000 0.251 23 V C 2.741 178.830 176.094 -0.009 0.000 1.062 23 V CA 2.398 64.674 62.300 -0.040 0.000 1.038 23 V CB -1.399 30.404 31.823 -0.033 0.000 0.646 23 V HN 0.583 nan 8.190 nan 0.000 0.447 24 A N 0.179 122.995 122.820 -0.007 0.000 1.828 24 A HA -0.236 4.084 4.320 0.000 0.000 0.215 24 A C 2.231 179.817 177.584 0.002 0.000 1.203 24 A CA 2.066 54.106 52.037 0.004 0.000 0.614 24 A CB -0.607 18.396 19.000 0.006 0.000 0.844 24 A HN 0.548 nan 8.150 nan 0.000 0.445 25 K N -0.877 119.523 120.400 -0.000 0.000 2.173 25 K HA -0.250 4.070 4.320 0.000 0.000 0.207 25 K C 2.157 178.756 176.600 -0.002 0.000 1.046 25 K CA 1.738 58.026 56.287 0.002 0.000 0.929 25 K CB -0.208 32.298 32.500 0.009 0.000 0.720 25 K HN 0.303 nan 8.250 nan 0.000 0.453 26 R N 1.251 121.748 120.500 -0.005 0.000 2.153 26 R HA 0.032 4.372 4.340 0.000 0.000 0.218 26 R C 1.873 178.158 176.300 -0.026 0.000 1.072 26 R CA 1.381 57.473 56.100 -0.013 0.000 0.990 26 R CB -0.502 29.794 30.300 -0.007 0.000 0.889 26 R HN 0.209 nan 8.270 nan 0.000 0.452 27 A N 0.084 122.901 122.820 -0.005 0.000 2.014 27 A HA -0.081 4.239 4.320 0.000 0.000 0.218 27 A C 1.921 179.492 177.584 -0.021 0.000 1.163 27 A CA 0.934 52.973 52.037 0.004 0.000 0.652 27 A CB -0.270 18.756 19.000 0.043 0.000 0.808 27 A HN 0.460 nan 8.150 nan 0.000 0.449 28 Q N -0.352 119.435 119.800 -0.022 0.000 1.990 28 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 28 Q C 2.150 178.110 176.000 -0.066 0.000 0.980 28 Q CA 1.680 57.461 55.803 -0.036 0.000 0.832 28 Q CB -0.290 28.431 28.738 -0.028 0.000 0.897 28 Q HN 0.769 nan 8.270 nan 0.000 0.427 29 Q N 0.477 120.255 119.800 -0.037 0.000 2.297 29 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 29 Q C 2.049 177.994 176.000 -0.090 0.000 0.981 29 Q CA 0.737 56.559 55.803 0.032 0.000 0.876 29 Q CB -0.127 28.647 28.738 0.060 0.000 0.921 29 Q HN 0.364 nan 8.270 nan 0.000 0.446 30 L N -0.301 120.802 121.223 -0.200 0.000 2.093 30 L HA -0.201 4.139 4.340 0.000 0.000 0.208 30 L C 1.721 178.344 176.870 -0.412 0.000 1.085 30 L CA 0.996 55.552 54.840 -0.475 0.000 0.755 30 L CB 0.010 41.745 42.059 -0.540 0.000 0.904 30 L HN 0.250 nan 8.230 nan 0.000 0.435 31 L N -2.161 118.995 121.223 -0.111 0.000 2.200 31 L HA 0.041 4.381 4.340 0.000 0.000 0.200 31 L C 2.456 179.295 176.870 -0.052 0.000 1.072 31 L CA 0.693 55.557 54.840 0.040 0.000 0.787 31 L CB -0.787 41.314 42.059 0.070 0.000 0.957 31 L HN -0.035 nan 8.230 nan 0.000 0.459 32 R N 0.136 120.551 120.500 -0.143 0.000 2.132 32 R HA -0.169 4.171 4.340 0.000 0.000 0.233 32 R C 1.853 177.996 176.300 -0.262 0.000 1.125 32 R CA 1.892 57.834 56.100 -0.263 0.000 0.914 32 R CB -0.443 29.572 30.300 -0.475 0.000 0.845 32 R HN 0.442 nan 8.270 nan 0.000 0.431 33 H N -0.155 118.859 119.070 -0.093 0.000 2.611 33 H HA 0.173 4.729 4.556 0.000 0.000 0.283 33 H C 0.694 175.974 175.328 -0.080 0.000 1.075 33 H CA 0.829 56.821 56.048 -0.092 0.000 1.184 33 H CB -0.505 29.148 29.762 -0.182 0.000 1.294 33 H HN 0.562 nan 8.280 nan 0.000 0.619 34 G N 0.313 109.117 108.800 0.008 0.000 2.663 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 34 G C -0.374 174.507 174.900 -0.030 0.000 1.246 34 G CA -0.609 44.509 45.100 0.031 0.000 0.795 34 G HN 0.293 nan 8.290 nan 0.000 0.627 35 F N 0.680 120.571 119.950 -0.097 0.000 2.693 35 F HA 0.333 4.860 4.527 0.000 0.000 0.303 35 F C 2.032 177.738 175.800 -0.156 0.000 1.143 35 F CA 0.217 58.102 58.000 -0.193 0.000 1.389 35 F CB 0.353 39.200 39.000 -0.255 0.000 1.060 35 F HN 0.296 nan 8.300 nan 0.000 0.535 36 K N -0.122 120.250 120.400 -0.047 0.000 2.372 36 K HA 0.177 4.497 4.320 0.000 0.000 0.200 36 K C 0.053 176.649 176.600 -0.008 0.000 1.022 36 K CA 0.117 56.420 56.287 0.027 0.000 1.125 36 K CB -0.326 32.244 32.500 0.116 0.000 0.855 36 K HN 0.358 nan 8.250 nan 0.000 0.524 37 N N 2.053 120.635 118.700 -0.196 0.000 2.878 37 N HA -0.030 4.710 4.740 0.000 0.000 0.282 37 N C 0.110 175.498 175.510 -0.202 0.000 1.284 37 N CA 0.066 52.943 53.050 -0.289 0.000 1.053 37 N CB 0.410 38.534 38.487 -0.605 0.000 1.382 37 N HN 0.062 nan 8.380 nan 0.000 0.529 38 T N -1.290 113.230 114.554 -0.057 0.000 2.893 38 T HA 0.342 4.692 4.350 0.000 0.000 0.279 38 T C 1.109 175.847 174.700 0.062 0.000 0.991 38 T CA -0.548 61.574 62.100 0.036 0.000 0.950 38 T CB 1.498 70.501 68.868 0.226 0.000 1.223 38 T HN -0.006 nan 8.240 nan 0.000 0.585 39 V N -0.336 119.620 119.914 0.070 0.000 3.411 39 V HA 0.371 4.491 4.120 0.000 0.000 0.287 39 V C 0.208 176.320 176.094 0.030 0.000 1.543 39 V CA 0.127 62.456 62.300 0.049 0.000 1.028 39 V CB 0.123 31.969 31.823 0.039 0.000 0.840 39 V HN 0.638 nan 8.190 nan 0.000 0.435 40 L N -0.562 120.675 121.223 0.022 0.000 3.347 40 L HA 0.581 4.921 4.340 0.000 0.000 0.306 40 L C 1.582 178.412 176.870 -0.067 0.000 1.301 40 L CA 0.456 55.282 54.840 -0.024 0.000 0.985 40 L CB -0.085 41.950 42.059 -0.041 0.000 1.400 40 L HN 0.231 nan 8.230 nan 0.000 0.601 41 E N 0.850 121.029 120.200 -0.035 0.000 2.110 41 E HA -0.102 4.248 4.350 0.000 0.000 0.193 41 E C -1.079 175.435 176.600 -0.144 0.000 0.988 41 E CA 1.212 57.562 56.400 -0.084 0.000 0.804 41 E CB -1.564 28.144 29.700 0.013 0.000 0.745 41 E HN 0.433 nan 8.360 nan 0.000 0.458 42 P HA -0.167 nan 4.420 nan 0.000 0.207 42 P C -0.104 177.134 177.300 -0.103 0.000 0.954 42 P CA 1.579 64.637 63.100 -0.071 0.000 0.990 42 P CB -0.095 31.583 31.700 -0.037 0.000 0.721 43 E N -0.306 119.845 120.200 -0.082 0.000 2.212 43 E HA 0.197 4.547 4.350 0.000 0.000 0.270 43 E C -0.213 176.328 176.600 -0.099 0.000 0.956 43 E CA -0.634 55.721 56.400 -0.076 0.000 0.825 43 E CB 0.812 30.489 29.700 -0.039 0.000 1.167 43 E HN 0.164 nan 8.360 nan 0.000 0.400 44 E N 0.195 120.342 120.200 -0.088 0.000 2.868 44 E HA -0.249 4.101 4.350 0.000 0.000 0.278 44 E C -0.181 176.323 176.600 -0.160 0.000 1.009 44 E CA 0.514 56.861 56.400 -0.089 0.000 0.856 44 E CB -1.213 28.447 29.700 -0.067 0.000 1.428 44 E HN 0.475 nan 8.360 nan 0.000 0.423 45 R N 1.198 121.544 120.500 -0.258 0.000 2.539 45 R HA 0.225 4.566 4.340 0.000 0.000 0.275 45 R C -2.102 174.001 176.300 -0.328 0.000 1.077 45 R CA -1.369 54.494 56.100 -0.394 0.000 1.097 45 R CB 0.439 30.407 30.300 -0.553 0.000 1.018 45 R HN -0.247 nan 8.270 nan 0.000 0.483 46 P HA -0.117 nan 4.420 nan 0.000 0.268 46 P C -1.203 176.086 177.300 -0.019 0.000 1.189 46 P CA 0.749 63.675 63.100 -0.290 0.000 0.771 46 P CB 0.356 31.718 31.700 -0.563 0.000 0.822 47 K N 0.918 121.348 120.400 0.050 0.000 2.536 47 K HA 0.746 5.066 4.320 0.000 0.000 0.269 47 K C -1.275 175.362 176.600 0.062 0.000 0.965 47 K CA -1.062 55.303 56.287 0.130 0.000 0.860 47 K CB 1.984 34.573 32.500 0.148 0.000 1.423 47 K HN 0.333 nan 8.250 nan 0.000 0.438 48 M N 1.192 120.813 119.600 0.035 0.000 2.662 48 M HA 0.210 4.690 4.480 0.000 0.000 0.310 48 M C -0.158 176.132 176.300 -0.017 0.000 1.204 48 M CA -0.247 55.061 55.300 0.013 0.000 0.891 48 M CB 2.332 34.944 32.600 0.020 0.000 1.732 48 M HN 0.736 nan 8.290 nan 0.000 0.467 49 Q N -0.046 119.747 119.800 -0.012 0.000 2.389 49 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 49 Q C 1.397 177.381 176.000 -0.026 0.000 0.944 49 Q CA 1.236 57.028 55.803 -0.019 0.000 0.908 49 Q CB 0.166 28.898 28.738 -0.010 0.000 1.002 49 Q HN 0.905 nan 8.270 nan 0.000 0.493 50 T N -0.725 113.812 114.554 -0.027 0.000 2.976 50 T HA 0.183 4.533 4.350 0.000 0.000 0.257 50 T C -0.491 174.184 174.700 -0.041 0.000 1.051 50 T CA 0.345 62.428 62.100 -0.028 0.000 1.141 50 T CB 0.175 69.030 68.868 -0.021 0.000 0.881 50 T HN 0.082 nan 8.240 nan 0.000 0.461 51 L N 1.370 122.560 121.223 -0.055 0.000 2.516 51 L HA 0.435 4.775 4.340 0.000 0.000 0.267 51 L C -0.235 176.565 176.870 -0.116 0.000 0.957 51 L CA -0.501 54.293 54.840 -0.078 0.000 0.860 51 L CB 1.832 43.854 42.059 -0.062 0.000 1.265 51 L HN -0.164 nan 8.230 nan 0.000 0.403 52 E N 3.624 123.717 120.200 -0.177 0.000 2.404 52 E HA -0.078 4.272 4.350 0.000 0.000 0.211 52 E C 1.438 177.782 176.600 -0.426 0.000 1.289 52 E CA 0.769 56.992 56.400 -0.296 0.000 1.015 52 E CB -0.494 28.978 29.700 -0.380 0.000 0.999 52 E HN 0.866 nan 8.360 nan 0.000 0.573 53 G N 0.547 109.219 108.800 -0.213 0.000 2.708 53 G HA2 -0.188 3.772 3.960 0.000 0.000 0.210 53 G HA3 -0.188 3.772 3.960 0.000 0.000 0.210 53 G C 1.351 176.268 174.900 0.028 0.000 1.141 53 G CA -0.187 44.843 45.100 -0.115 0.000 0.788 53 G HN 0.384 nan 8.290 nan 0.000 0.531 54 L N -0.533 120.739 121.223 0.080 0.000 2.447 54 L HA 0.059 4.399 4.340 0.000 0.000 0.225 54 L C 2.271 179.413 176.870 0.453 0.000 1.148 54 L CA 0.536 55.510 54.840 0.223 0.000 0.808 54 L CB -0.238 41.936 42.059 0.191 0.000 0.928 54 L HN 0.340 nan 8.230 nan 0.000 0.448 55 F N -0.462 119.586 119.950 0.164 0.000 2.161 55 F HA -0.289 4.238 4.527 0.000 0.000 0.300 55 F C 2.300 178.307 175.800 0.345 0.000 1.089 55 F CA 0.792 58.939 58.000 0.245 0.000 1.282 55 F CB -0.080 39.007 39.000 0.145 0.000 1.010 55 F HN 0.259 nan 8.300 nan 0.000 0.485 56 D N -0.035 120.587 120.400 0.371 0.000 2.154 56 D HA -0.057 4.583 4.640 0.000 0.000 0.211 56 D C -0.115 176.129 176.300 -0.093 0.000 0.977 56 D CA 1.500 55.596 54.000 0.160 0.000 0.869 56 D CB -0.136 40.716 40.800 0.086 0.000 1.022 56 D HN 0.360 nan 8.370 nan 0.000 0.461 57 D N -1.107 119.210 120.400 -0.138 0.000 2.881 57 D HA 0.218 4.858 4.640 0.000 0.000 0.238 57 D C -2.394 173.759 176.300 -0.245 0.000 1.368 57 D CA -0.783 52.956 54.000 -0.436 0.000 0.871 57 D CB 0.949 41.435 40.800 -0.523 0.000 1.516 57 D HN 0.008 nan 8.370 nan 0.000 0.544 58 P HA 0.261 nan 4.420 nan 0.000 0.192 58 P C -0.553 176.751 177.300 0.007 0.000 1.127 58 P CA -0.152 62.962 63.100 0.023 0.000 0.797 58 P CB 0.380 32.171 31.700 0.153 0.000 0.717 59 N N -1.921 116.870 118.700 0.153 0.000 2.430 59 N HA 0.471 5.211 4.740 0.000 0.000 0.298 59 N C 0.509 176.159 175.510 0.233 0.000 1.130 59 N CA -0.247 52.884 53.050 0.135 0.000 0.894 59 N CB 1.542 40.113 38.487 0.139 0.000 1.209 59 N HN 0.032 nan 8.380 nan 0.000 0.503 60 A N 1.137 124.053 122.820 0.161 0.000 1.832 60 A HA -0.080 4.240 4.320 0.000 0.000 0.214 60 A C 2.046 179.778 177.584 0.247 0.000 1.204 60 A CA 1.792 53.949 52.037 0.199 0.000 0.606 60 A CB -1.288 17.788 19.000 0.127 0.000 0.849 60 A HN 0.642 nan 8.150 nan 0.000 0.445 61 V N -1.630 118.386 119.914 0.171 0.000 2.453 61 V HA -0.232 3.888 4.120 0.000 0.000 0.252 61 V C 2.132 178.339 176.094 0.189 0.000 1.068 61 V CA 2.795 65.182 62.300 0.145 0.000 1.070 61 V CB -2.129 29.750 31.823 0.094 0.000 0.664 61 V HN 0.474 nan 8.190 nan 0.000 0.461 62 T N -0.645 114.057 114.554 0.246 0.000 2.684 62 T HA -0.208 4.142 4.350 0.000 0.000 0.267 62 T C 1.416 176.255 174.700 0.232 0.000 1.036 62 T CA 2.304 64.533 62.100 0.214 0.000 1.148 62 T CB -0.495 68.506 68.868 0.221 0.000 0.863 62 T HN 0.700 nan 8.240 nan 0.000 0.436 63 W N 1.625 122.980 121.300 0.092 0.000 2.353 63 W HA 0.100 4.760 4.660 0.000 0.000 0.319 63 W C 2.937 179.471 176.519 0.025 0.000 1.207 63 W CA 0.654 58.045 57.345 0.077 0.000 1.291 63 W CB -1.451 28.084 29.460 0.125 0.000 1.159 63 W HN 0.259 nan 8.180 nan 0.000 0.478 64 A N 0.337 123.331 122.820 0.291 0.000 1.882 64 A HA -0.369 3.951 4.320 0.000 0.000 0.220 64 A C 1.980 179.611 177.584 0.079 0.000 1.253 64 A CA 3.160 55.276 52.037 0.132 0.000 0.664 64 A CB -1.241 17.812 19.000 0.087 0.000 0.838 64 A HN 0.340 nan 8.150 nan 0.000 0.460 65 M N -1.758 117.884 119.600 0.071 0.000 2.082 65 M HA -0.211 4.269 4.480 0.000 0.000 0.258 65 M C 2.278 178.590 176.300 0.020 0.000 1.069 65 M CA 2.273 57.591 55.300 0.031 0.000 1.102 65 M CB -0.314 32.309 32.600 0.039 0.000 1.336 65 M HN 0.331 nan 8.290 nan 0.000 0.404 66 K N 0.550 120.963 120.400 0.021 0.000 2.152 66 K HA -0.140 4.180 4.320 0.000 0.000 0.206 66 K C 1.584 178.178 176.600 -0.011 0.000 1.048 66 K CA 1.494 57.769 56.287 -0.020 0.000 0.933 66 K CB -0.059 32.389 32.500 -0.087 0.000 0.721 66 K HN 0.428 nan 8.250 nan 0.000 0.447 67 E N -0.536 119.678 120.200 0.023 0.000 2.033 67 E HA -0.138 4.212 4.350 0.000 0.000 0.189 67 E C 1.774 178.388 176.600 0.023 0.000 0.979 67 E CA 0.825 57.243 56.400 0.030 0.000 0.802 67 E CB -0.168 29.567 29.700 0.059 0.000 0.763 67 E HN 0.079 nan 8.360 nan 0.000 0.449 68 L N 1.441 122.671 121.223 0.013 0.000 2.129 68 L HA -0.157 4.183 4.340 0.000 0.000 0.212 68 L C 2.131 178.999 176.870 -0.003 0.000 1.087 68 L CA 1.210 56.043 54.840 -0.011 0.000 0.757 68 L CB -0.352 41.668 42.059 -0.064 0.000 0.896 68 L HN 0.156 nan 8.230 nan 0.000 0.434 69 L N -1.346 119.877 121.223 0.000 0.000 2.265 69 L HA -0.093 4.247 4.340 0.000 0.000 0.215 69 L C 0.339 177.218 176.870 0.015 0.000 1.117 69 L CA 0.625 55.468 54.840 0.005 0.000 0.782 69 L CB -0.163 41.895 42.059 -0.001 0.000 0.914 69 L HN 0.267 nan 8.230 nan 0.000 0.441 70 T N -1.315 113.250 114.554 0.019 0.000 2.929 70 T HA 0.366 4.716 4.350 0.000 0.000 0.284 70 T C 0.640 175.367 174.700 0.045 0.000 1.014 70 T CA -0.169 61.946 62.100 0.024 0.000 1.051 70 T CB 1.554 70.431 68.868 0.015 0.000 1.028 70 T HN 0.165 nan 8.240 nan 0.000 0.485 71 G N 1.214 110.041 108.800 0.044 0.000 3.392 71 G HA2 0.055 4.015 3.960 0.000 0.000 0.247 71 G HA3 0.055 4.015 3.960 0.000 0.000 0.247 71 G C 1.130 176.060 174.900 0.050 0.000 1.161 71 G CA -0.450 44.684 45.100 0.058 0.000 1.739 71 G HN 0.455 nan 8.290 nan 0.000 0.619 72 R N -0.459 120.073 120.500 0.054 0.000 2.103 72 R HA 0.136 4.476 4.340 0.000 0.000 0.212 72 R C 0.451 176.785 176.300 0.057 0.000 1.107 72 R CA 0.180 56.307 56.100 0.045 0.000 1.025 72 R CB -0.671 29.651 30.300 0.037 0.000 0.929 72 R HN 0.329 nan 8.270 nan 0.000 0.456 73 L N 1.065 122.339 121.223 0.086 0.000 2.399 73 L HA 0.393 4.733 4.340 0.000 0.000 0.266 73 L C 0.181 177.154 176.870 0.173 0.000 1.114 73 L CA -0.735 54.171 54.840 0.111 0.000 0.804 73 L CB 0.763 42.890 42.059 0.114 0.000 1.146 73 L HN -0.301 nan 8.230 nan 0.000 0.451 74 V N 1.364 121.354 119.914 0.126 0.000 2.769 74 V HA 0.646 4.766 4.120 0.000 0.000 0.312 74 V C -0.600 175.564 176.094 0.117 0.000 1.061 74 V CA -0.526 61.785 62.300 0.018 0.000 0.931 74 V CB 1.539 33.305 31.823 -0.096 0.000 1.010 74 V HN 0.639 nan 8.190 nan 0.000 0.433 75 F N 0.694 120.638 119.950 -0.010 0.000 2.556 75 F HA 1.002 5.529 4.527 0.000 0.000 0.314 75 F C 0.146 175.940 175.800 -0.010 0.000 1.106 75 F CA -0.713 57.280 58.000 -0.011 0.000 0.911 75 F CB 2.066 41.058 39.000 -0.014 0.000 1.190 75 F HN 0.737 nan 8.300 nan 0.000 0.448 76 G N 1.630 110.462 108.800 0.055 0.000 2.677 76 G HA2 0.349 4.309 3.960 0.000 0.000 0.291 76 G HA3 0.349 4.309 3.960 0.000 0.000 0.291 76 G C -0.366 174.554 174.900 0.032 0.000 1.435 76 G CA -0.761 44.337 45.100 -0.004 0.000 0.826 76 G HN 0.551 nan 8.290 nan 0.000 0.491 77 E N 0.011 120.222 120.200 0.019 0.000 2.023 77 E HA -0.139 4.211 4.350 0.000 0.000 0.196 77 E C 0.568 177.176 176.600 0.014 0.000 1.003 77 E CA 1.329 57.742 56.400 0.022 0.000 0.809 77 E CB 0.163 29.871 29.700 0.013 0.000 0.755 77 E HN 0.438 nan 8.360 nan 0.000 0.449 78 N N -0.115 118.586 118.700 0.003 0.000 2.733 78 N HA 0.080 4.820 4.740 0.000 0.000 0.271 78 N C 0.165 175.671 175.510 -0.007 0.000 1.720 78 N CA -0.084 52.966 53.050 0.001 0.000 0.803 78 N CB 0.530 39.017 38.487 -0.001 0.000 1.208 78 N HN -0.085 nan 8.380 nan 0.000 0.498 79 L N 0.453 121.672 121.223 -0.007 0.000 1.993 79 L HA 0.310 4.650 4.340 0.000 0.000 0.206 79 L C 0.060 176.924 176.870 -0.010 0.000 1.074 79 L CA 1.596 56.427 54.840 -0.015 0.000 0.746 79 L CB 0.161 42.211 42.059 -0.016 0.000 0.896 79 L HN 0.086 nan 8.230 nan 0.000 0.435 80 V N 0.130 120.042 119.914 -0.004 0.000 2.628 80 V HA 0.363 4.483 4.120 0.000 0.000 0.306 80 V C -2.204 173.890 176.094 0.000 0.000 1.045 80 V CA -1.620 60.678 62.300 -0.003 0.000 0.905 80 V CB 1.240 33.061 31.823 -0.003 0.000 0.997 80 V HN 0.169 nan 8.190 nan 0.000 0.436 81 P HA 0.008 nan 4.420 nan 0.000 0.253 81 P C 0.894 178.197 177.300 0.005 0.000 1.170 81 P CA 0.223 63.324 63.100 0.002 0.000 0.806 81 P CB 0.267 31.968 31.700 0.001 0.000 0.775 82 E N 3.617 123.821 120.200 0.007 0.000 2.446 82 E HA -0.364 3.986 4.350 0.000 0.000 0.248 82 E C 1.185 177.793 176.600 0.013 0.000 1.081 82 E CA 2.477 58.883 56.400 0.010 0.000 1.143 82 E CB -1.175 28.531 29.700 0.009 0.000 1.012 82 E HN 0.677 nan 8.360 nan 0.000 0.487 83 D N -0.073 120.335 120.400 0.012 0.000 2.216 83 D HA -0.087 4.553 4.640 0.000 0.000 0.208 83 D C 1.905 178.214 176.300 0.015 0.000 0.960 83 D CA 0.210 54.219 54.000 0.015 0.000 0.861 83 D CB -0.277 40.531 40.800 0.013 0.000 0.985 83 D HN -0.043 nan 8.370 nan 0.000 0.493 84 R N 0.713 121.219 120.500 0.010 0.000 2.200 84 R HA -0.040 4.300 4.340 0.000 0.000 0.234 84 R C 2.382 178.685 176.300 0.005 0.000 1.127 84 R CA 0.223 56.327 56.100 0.007 0.000 0.989 84 R CB -0.766 29.536 30.300 0.003 0.000 0.869 84 R HN 0.401 nan 8.270 nan 0.000 0.459 85 L N 1.147 122.373 121.223 0.004 0.000 2.044 85 L HA -0.226 4.114 4.340 0.000 0.000 0.205 85 L C 2.414 179.274 176.870 -0.015 0.000 1.075 85 L CA 1.524 56.359 54.840 -0.008 0.000 0.747 85 L CB -0.205 41.851 42.059 -0.005 0.000 0.903 85 L HN 0.209 nan 8.230 nan 0.000 0.435 86 Q N -0.559 119.255 119.800 0.023 0.000 2.297 86 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 86 Q C 2.032 178.070 176.000 0.063 0.000 0.962 86 Q CA 1.464 57.312 55.803 0.074 0.000 0.879 86 Q CB -0.282 28.518 28.738 0.105 0.000 0.947 86 Q HN 0.442 nan 8.270 nan 0.000 0.462 87 K N 0.760 121.181 120.400 0.036 0.000 2.044 87 K HA -0.105 4.215 4.320 0.000 0.000 0.204 87 K C 1.989 178.606 176.600 0.027 0.000 1.049 87 K CA 1.046 57.353 56.287 0.034 0.000 0.945 87 K CB 0.164 32.677 32.500 0.022 0.000 0.724 87 K HN 0.115 nan 8.250 nan 0.000 0.440 88 E N 0.542 120.750 120.200 0.013 0.000 2.204 88 E HA -0.174 4.176 4.350 0.000 0.000 0.194 88 E C 1.865 178.486 176.600 0.036 0.000 0.989 88 E CA 0.883 57.292 56.400 0.015 0.000 0.824 88 E CB 0.002 29.706 29.700 0.007 0.000 0.756 88 E HN 0.310 nan 8.360 nan 0.000 0.477 89 M N 0.948 120.546 119.600 -0.004 0.000 2.067 89 M HA -0.166 4.314 4.480 0.000 0.000 0.260 89 M C 1.728 178.113 176.300 0.142 0.000 1.069 89 M CA 1.641 56.918 55.300 -0.038 0.000 1.117 89 M CB 0.048 32.310 32.600 -0.563 0.000 1.334 89 M HN -0.047 nan 8.290 nan 0.000 0.407 90 E N -0.753 119.520 120.200 0.122 0.000 2.160 90 E HA -0.256 4.094 4.350 0.000 0.000 0.195 90 E C 2.108 178.781 176.600 0.121 0.000 0.991 90 E CA 1.252 57.755 56.400 0.172 0.000 0.810 90 E CB -0.395 29.388 29.700 0.138 0.000 0.742 90 E HN 0.502 nan 8.360 nan 0.000 0.466 91 R N 0.964 121.508 120.500 0.074 0.000 2.066 91 R HA -0.076 4.264 4.340 0.000 0.000 0.232 91 R C 1.743 178.024 176.300 -0.032 0.000 1.131 91 R CA 1.044 57.157 56.100 0.021 0.000 0.955 91 R CB -0.005 30.299 30.300 0.006 0.000 0.851 91 R HN 0.185 nan 8.270 nan 0.000 0.432 92 L N 0.590 121.767 121.223 -0.076 0.000 2.629 92 L HA 0.140 4.480 4.340 0.000 0.000 0.230 92 L C -0.524 175.912 176.870 -0.723 0.000 1.151 92 L CA 0.080 54.705 54.840 -0.359 0.000 0.924 92 L CB 0.304 42.095 42.059 -0.447 0.000 1.137 92 L HN 0.202 nan 8.230 nan 0.000 0.457 93 Y N -1.013 119.281 120.300 -0.010 0.000 2.422 93 Y HA 0.353 4.903 4.550 0.000 0.000 0.344 93 Y C -2.076 173.837 175.900 0.021 0.000 1.097 93 Y CA -2.183 55.919 58.100 0.003 0.000 1.307 93 Y CB 0.463 38.923 38.460 -0.000 0.000 1.102 93 Y HN -0.005 nan 8.280 nan 0.000 0.520 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.143 63.100 0.072 0.000 0.800 94 P CB 0.000 31.723 31.700 0.039 0.000 0.726