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 2akr_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.135 176.000 0.226 0.000 1.003 2 Q CA 0.000 55.955 55.803 0.254 0.000 1.022 2 Q CB 0.000 28.847 28.738 0.181 0.000 1.108 3 K N 1.076 121.655 120.400 0.299 0.000 2.482 3 K HA 0.475 4.789 4.320 -0.010 0.000 0.251 3 K C -1.349 175.370 176.600 0.199 0.000 0.936 3 K CA -0.536 55.879 56.287 0.214 0.000 0.791 3 K CB 2.239 34.852 32.500 0.190 0.000 1.213 3 K HN 0.475 nan 8.250 nan 0.000 0.428 4 T N 5.025 119.659 114.554 0.134 0.000 2.851 4 T HA 0.175 4.519 4.350 -0.010 0.000 0.298 4 T C -2.313 172.419 174.700 0.053 0.000 0.977 4 T CA -1.058 61.096 62.100 0.090 0.000 1.126 4 T CB 0.545 69.463 68.868 0.084 0.000 0.916 4 T HN 0.339 nan 8.240 nan 0.000 0.529 5 P HA 0.093 nan 4.420 nan 0.000 0.268 5 P C -0.677 176.648 177.300 0.041 0.000 1.205 5 P CA -0.394 62.725 63.100 0.033 0.000 0.771 5 P CB 0.684 32.289 31.700 -0.158 0.000 0.858 6 Q N 2.039 121.878 119.800 0.066 0.000 2.266 6 Q HA 0.603 4.937 4.340 -0.010 0.000 0.261 6 Q C -0.144 175.878 176.000 0.037 0.000 0.985 6 Q CA -0.667 55.163 55.803 0.046 0.000 0.873 6 Q CB 2.098 30.863 28.738 0.045 0.000 1.306 6 Q HN 0.471 nan 8.270 nan 0.000 0.447 7 I N 1.546 122.147 120.570 0.052 0.000 2.499 7 I HA 0.294 4.458 4.170 -0.010 0.000 0.288 7 I C -0.593 175.599 176.117 0.124 0.000 1.048 7 I CA -0.514 60.828 61.300 0.069 0.000 1.062 7 I CB 2.070 40.094 38.000 0.040 0.000 1.238 7 I HN 0.318 nan 8.210 nan 0.000 0.426 8 Q N 4.829 124.751 119.800 0.204 0.000 2.353 8 Q HA 0.726 5.060 4.340 -0.010 0.000 0.268 8 Q C -1.386 174.845 176.000 0.385 0.000 1.045 8 Q CA -0.800 55.174 55.803 0.286 0.000 0.811 8 Q CB 3.539 32.451 28.738 0.291 0.000 1.305 8 Q HN 0.394 nan 8.270 nan 0.000 0.447 9 V N 3.429 123.564 119.914 0.368 0.000 2.531 9 V HA 0.666 4.780 4.120 -0.010 0.000 0.301 9 V C -1.269 175.058 176.094 0.389 0.000 1.034 9 V CA -0.755 61.692 62.300 0.245 0.000 0.865 9 V CB 0.784 32.715 31.823 0.180 0.000 0.995 9 V HN 0.763 nan 8.190 nan 0.000 0.424 10 Y N 1.278 121.594 120.300 0.027 0.000 2.641 10 Y HA 0.758 5.302 4.550 -0.011 0.000 0.333 10 Y C -0.609 175.240 175.900 -0.084 0.000 1.174 10 Y CA -1.199 56.944 58.100 0.073 0.000 1.057 10 Y CB 0.969 39.471 38.460 0.071 0.000 1.322 10 Y HN 0.361 nan 8.280 nan 0.000 0.457 11 S N 1.260 117.035 115.700 0.124 0.000 2.565 11 S HA 0.392 4.856 4.470 -0.010 0.000 0.290 11 S C 0.762 175.373 174.600 0.017 0.000 1.150 11 S CA -0.890 57.303 58.200 -0.012 0.000 1.058 11 S CB 1.787 65.099 63.200 0.187 0.000 1.032 11 S HN 0.791 nan 8.310 nan 0.000 0.510 12 R N 1.198 121.632 120.500 -0.111 0.000 2.092 12 R HA 0.018 4.352 4.340 -0.010 0.000 0.231 12 R C 0.166 176.252 176.300 -0.357 0.000 1.119 12 R CA 1.684 57.623 56.100 -0.269 0.000 0.970 12 R CB -0.152 29.884 30.300 -0.439 0.000 0.864 12 R HN 0.712 nan 8.270 nan 0.000 0.440 13 H N -1.229 117.882 119.070 0.067 0.000 2.834 13 H HA 0.383 4.933 4.556 -0.010 0.000 0.369 13 H C -2.373 173.008 175.328 0.088 0.000 1.174 13 H CA -2.790 53.294 56.048 0.060 0.000 1.165 13 H CB 1.143 30.926 29.762 0.035 0.000 1.820 13 H HN -0.099 nan 8.280 nan 0.000 0.558 14 P HA 0.010 nan 4.420 nan 0.000 0.261 14 P C -2.430 174.971 177.300 0.168 0.000 1.183 14 P CA -0.790 62.407 63.100 0.163 0.000 0.761 14 P CB -0.434 31.334 31.700 0.113 0.000 0.785 15 P HA 0.134 nan 4.420 nan 0.000 0.269 15 P C -0.474 176.915 177.300 0.147 0.000 1.252 15 P CA 0.383 63.624 63.100 0.236 0.000 0.780 15 P CB 0.620 32.637 31.700 0.528 0.000 0.829 16 E N 2.608 122.846 120.200 0.062 0.000 2.187 16 E HA 0.255 4.599 4.350 -0.010 0.000 0.268 16 E C -0.234 176.370 176.600 0.008 0.000 0.896 16 E CA -0.979 55.444 56.400 0.037 0.000 0.766 16 E CB 1.072 30.780 29.700 0.013 0.000 1.142 16 E HN 0.326 nan 8.360 nan 0.000 0.408 17 N N 1.065 119.783 118.700 0.031 0.000 2.412 17 N HA 0.046 4.780 4.740 -0.010 0.000 0.254 17 N C 0.987 176.492 175.510 -0.010 0.000 1.232 17 N CA 1.356 54.420 53.050 0.023 0.000 0.880 17 N CB 1.027 39.540 38.487 0.043 0.000 1.076 17 N HN 0.885 nan 8.380 nan 0.000 0.458 18 G N 1.197 109.980 108.800 -0.029 0.000 2.199 18 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.254 18 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.254 18 G C 0.265 175.129 174.900 -0.060 0.000 0.982 18 G CA 0.325 45.405 45.100 -0.034 0.000 0.632 18 G HN 0.605 nan 8.290 nan 0.000 0.529 19 K N 1.504 121.852 120.400 -0.087 0.000 2.240 19 K HA 0.514 4.828 4.320 -0.010 0.000 0.271 19 K C -2.463 174.044 176.600 -0.155 0.000 1.018 19 K CA -2.269 53.960 56.287 -0.097 0.000 0.874 19 K CB 1.434 33.889 32.500 -0.075 0.000 1.098 19 K HN -0.029 nan 8.250 nan 0.000 0.458 20 P HA -0.014 nan 4.420 nan 0.000 0.264 20 P C -0.870 176.376 177.300 -0.090 0.000 1.183 20 P CA 0.175 63.205 63.100 -0.117 0.000 0.763 20 P CB 0.529 32.194 31.700 -0.058 0.000 0.807 21 N N 2.253 120.914 118.700 -0.065 0.000 3.344 21 N HA 0.513 5.247 4.740 -0.010 0.000 0.296 21 N C -1.688 173.977 175.510 0.259 0.000 1.571 21 N CA -0.523 52.590 53.050 0.105 0.000 0.844 21 N CB 1.145 39.622 38.487 -0.016 0.000 1.718 21 N HN 0.114 nan 8.380 nan 0.000 0.589 22 I N 1.484 122.224 120.570 0.284 0.000 2.569 22 I HA 0.353 4.517 4.170 -0.010 0.000 0.290 22 I C -1.024 174.981 176.117 -0.186 0.000 1.088 22 I CA -0.722 60.633 61.300 0.093 0.000 1.047 22 I CB 2.314 40.316 38.000 0.003 0.000 1.237 22 I HN 0.328 nan 8.210 nan 0.000 0.421 23 L N 7.445 128.279 121.223 -0.648 0.000 2.295 23 L HA 0.545 4.878 4.340 -0.010 0.000 0.285 23 L C -0.667 175.809 176.870 -0.657 0.000 1.035 23 L CA -0.058 54.126 54.840 -1.093 0.000 0.806 23 L CB 0.842 41.736 42.059 -1.942 0.000 1.214 23 L HN 0.473 nan 8.230 nan 0.000 0.426 24 N N 3.278 121.550 118.700 -0.714 0.000 2.417 24 N HA 0.411 5.145 4.740 -0.010 0.000 0.300 24 N C -1.313 173.870 175.510 -0.544 0.000 1.102 24 N CA -0.332 52.322 53.050 -0.660 0.000 0.886 24 N CB 1.908 39.721 38.487 -1.123 0.000 1.203 24 N HN 0.608 nan 8.380 nan 0.000 0.496 25 c N 3.314 121.773 118.600 -0.234 0.000 2.356 25 c HA 0.409 4.972 4.570 -0.010 0.000 0.324 25 c C -1.114 173.061 174.090 0.143 0.000 1.167 25 c CA -0.744 55.558 56.329 -0.046 0.000 1.420 25 c CB -1.299 41.176 42.510 -0.058 0.000 2.036 25 c HN 0.656 nan 8.230 nan 0.000 0.435 26 Y N 5.810 126.188 120.300 0.129 0.000 2.353 26 Y HA 0.654 5.199 4.550 -0.009 0.000 0.340 26 Y C -0.514 175.497 175.900 0.185 0.000 0.972 26 Y CA -0.557 57.666 58.100 0.205 0.000 1.157 26 Y CB 1.199 39.856 38.460 0.328 0.000 1.157 26 Y HN 0.534 nan 8.280 nan 0.000 0.495 27 V N 6.430 126.309 119.914 -0.058 0.000 2.417 27 V HA 0.598 4.711 4.120 -0.010 0.000 0.291 27 V C -0.181 175.941 176.094 0.046 0.000 1.024 27 V CA -0.460 61.828 62.300 -0.019 0.000 0.861 27 V CB 1.473 33.290 31.823 -0.011 0.000 0.985 27 V HN 0.869 nan 8.190 nan 0.000 0.436 28 T N 1.029 115.615 114.554 0.054 0.000 2.901 28 T HA 0.592 4.936 4.350 -0.010 0.000 0.293 28 T C -0.269 174.519 174.700 0.146 0.000 1.084 28 T CA -0.570 61.554 62.100 0.040 0.000 1.008 28 T CB 2.086 70.852 68.868 -0.169 0.000 1.170 28 T HN 0.456 nan 8.240 nan 0.000 0.509 29 Q N -1.118 118.680 119.800 -0.004 0.000 2.429 29 Q HA -0.138 4.196 4.340 -0.010 0.000 0.232 29 Q C -0.295 175.740 176.000 0.057 0.000 0.724 29 Q CA 0.912 56.723 55.803 0.014 0.000 1.287 29 Q CB -2.665 26.102 28.738 0.049 0.000 1.429 29 Q HN 0.877 nan 8.270 nan 0.000 0.721 30 F N -0.188 119.795 119.950 0.056 0.000 2.377 30 F HA 0.766 5.285 4.527 -0.014 0.000 0.328 30 F C 0.289 176.232 175.800 0.238 0.000 1.094 30 F CA -0.956 57.010 58.000 -0.057 0.000 1.093 30 F CB 0.903 39.636 39.000 -0.446 0.000 1.214 30 F HN 0.073 nan 8.300 nan 0.000 0.518 31 H N 0.847 120.115 119.070 0.329 0.000 3.086 31 H HA 0.455 4.997 4.556 -0.023 0.000 0.353 31 H C -3.141 172.458 175.328 0.452 0.000 1.134 31 H CA -1.786 54.493 56.048 0.385 0.000 1.248 31 H CB 2.487 32.408 29.762 0.266 0.000 1.878 31 H HN 0.412 nan 8.280 nan 0.000 0.527 32 P HA 0.151 nan 4.420 nan 0.000 0.277 32 P C -2.171 175.082 177.300 -0.078 0.000 1.271 32 P CA -1.493 61.295 63.100 -0.520 0.000 0.795 32 P CB 0.470 31.944 31.700 -0.378 0.000 1.101 33 P HA -0.118 nan 4.420 nan 0.000 0.226 33 P C 0.288 177.588 177.300 0.001 0.000 1.153 33 P CA 1.149 63.958 63.100 -0.486 0.000 0.777 33 P CB -0.402 30.577 31.700 -1.201 0.000 0.794 34 H N 0.658 119.679 119.070 -0.083 0.000 3.046 34 H HA 0.375 4.926 4.556 -0.009 0.000 0.303 34 H C -0.237 175.074 175.328 -0.028 0.000 1.002 34 H CA 0.495 56.499 56.048 -0.074 0.000 1.460 34 H CB -0.557 29.136 29.762 -0.115 0.000 1.493 34 H HN -0.007 nan 8.280 nan 0.000 0.559 35 I N 3.669 123.873 120.570 -0.609 0.000 2.918 35 I HA 0.262 4.426 4.170 -0.010 0.000 0.301 35 I C -1.441 174.399 176.117 -0.461 0.000 1.312 35 I CA -0.708 60.306 61.300 -0.477 0.000 1.007 35 I CB 1.954 39.607 38.000 -0.579 0.000 1.281 35 I HN 0.674 nan 8.210 nan 0.000 0.440 36 E N 6.550 126.551 120.200 -0.332 0.000 2.224 36 E HA 0.598 4.942 4.350 -0.010 0.000 0.265 36 E C -1.799 174.692 176.600 -0.182 0.000 0.878 36 E CA -0.592 55.673 56.400 -0.226 0.000 0.759 36 E CB 1.968 31.566 29.700 -0.170 0.000 1.164 36 E HN 0.466 nan 8.360 nan 0.000 0.414 37 I N 3.522 124.003 120.570 -0.149 0.000 2.498 37 I HA 0.288 4.452 4.170 -0.010 0.000 0.290 37 I C -0.519 175.539 176.117 -0.098 0.000 1.032 37 I CA -0.775 60.448 61.300 -0.128 0.000 1.073 37 I CB 1.881 39.805 38.000 -0.126 0.000 1.251 37 I HN 0.345 nan 8.210 nan 0.000 0.426 38 Q N 6.415 126.161 119.800 -0.090 0.000 2.394 38 Q HA 0.647 4.981 4.340 -0.010 0.000 0.273 38 Q C -1.124 174.828 176.000 -0.080 0.000 1.089 38 Q CA -0.779 54.978 55.803 -0.077 0.000 0.812 38 Q CB 3.415 32.114 28.738 -0.065 0.000 1.353 38 Q HN 0.593 nan 8.270 nan 0.000 0.438 39 M N 2.496 122.052 119.600 -0.074 0.000 2.364 39 M HA 0.553 5.027 4.480 -0.010 0.000 0.334 39 M C -0.737 175.542 176.300 -0.035 0.000 1.107 39 M CA -0.594 54.665 55.300 -0.069 0.000 0.988 39 M CB 1.538 34.084 32.600 -0.091 0.000 1.673 39 M HN 0.319 nan 8.290 nan 0.000 0.441 40 L N 2.464 123.673 121.223 -0.023 0.000 2.346 40 L HA 0.611 4.945 4.340 -0.010 0.000 0.276 40 L C -0.422 176.455 176.870 0.011 0.000 1.006 40 L CA -0.760 54.070 54.840 -0.017 0.000 0.817 40 L CB 1.854 43.879 42.059 -0.056 0.000 1.272 40 L HN 0.625 nan 8.230 nan 0.000 0.421 41 K N 3.238 123.624 120.400 -0.024 0.000 2.307 41 K HA 0.281 4.595 4.320 -0.010 0.000 0.263 41 K C -0.344 176.175 176.600 -0.135 0.000 0.973 41 K CA -0.493 55.686 56.287 -0.181 0.000 0.846 41 K CB 0.702 33.149 32.500 -0.090 0.000 1.100 41 K HN 0.672 nan 8.250 nan 0.000 0.438 42 N N 3.268 121.874 118.700 -0.156 0.000 2.716 42 N HA -0.226 4.508 4.740 -0.010 0.000 0.250 42 N C 0.524 176.035 175.510 0.002 0.000 1.033 42 N CA 1.476 54.497 53.050 -0.048 0.000 0.727 42 N CB -1.309 37.147 38.487 -0.052 0.000 0.950 42 N HN 1.106 nan 8.380 nan 0.000 0.541 43 G N -1.455 107.358 108.800 0.021 0.000 2.179 43 G HA2 -0.353 3.600 3.960 -0.010 0.000 0.260 43 G HA3 -0.353 3.600 3.960 -0.010 0.000 0.260 43 G C -0.041 174.861 174.900 0.003 0.000 0.977 43 G CA 0.867 45.985 45.100 0.030 0.000 0.641 43 G HN 0.539 nan 8.290 nan 0.000 0.533 44 K N 0.590 120.985 120.400 -0.008 0.000 2.182 44 K HA 0.459 4.772 4.320 -0.010 0.000 0.262 44 K C 0.262 176.857 176.600 -0.009 0.000 0.957 44 K CA -0.843 55.440 56.287 -0.007 0.000 0.842 44 K CB 1.607 34.105 32.500 -0.005 0.000 1.099 44 K HN 0.139 nan 8.250 nan 0.000 0.438 45 K N 2.033 122.426 120.400 -0.012 0.000 2.485 45 K HA 0.049 4.363 4.320 -0.010 0.000 0.277 45 K C -0.099 176.498 176.600 -0.006 0.000 0.990 45 K CA 0.393 56.671 56.287 -0.016 0.000 0.994 45 K CB 0.280 32.768 32.500 -0.020 0.000 0.906 45 K HN 0.406 nan 8.250 nan 0.000 0.488 46 I N 6.030 126.597 120.570 -0.005 0.000 2.304 46 I HA 0.105 4.269 4.170 -0.010 0.000 0.291 46 I C -1.170 174.939 176.117 -0.013 0.000 1.018 46 I CA -1.861 59.443 61.300 0.007 0.000 1.260 46 I CB 1.394 39.408 38.000 0.023 0.000 1.390 46 I HN 0.557 nan 8.210 nan 0.000 0.475 47 P HA -0.087 nan 4.420 nan 0.000 0.237 47 P C 0.545 177.829 177.300 -0.026 0.000 1.178 47 P CA 0.819 63.908 63.100 -0.017 0.000 0.766 47 P CB 0.036 31.731 31.700 -0.009 0.000 0.876 48 K N -0.738 119.646 120.400 -0.026 0.000 2.397 48 K HA 0.221 4.535 4.320 -0.010 0.000 0.202 48 K C 0.106 176.657 176.600 -0.081 0.000 1.022 48 K CA -0.283 55.981 56.287 -0.038 0.000 1.141 48 K CB 0.081 32.573 32.500 -0.014 0.000 0.857 48 K HN -0.189 nan 8.250 nan 0.000 0.514 49 V N 3.098 122.953 119.914 -0.098 0.000 2.599 49 V HA -0.031 4.083 4.120 -0.010 0.000 0.300 49 V C 0.208 176.177 176.094 -0.207 0.000 1.034 49 V CA 0.339 62.542 62.300 -0.162 0.000 1.115 49 V CB 0.361 32.106 31.823 -0.129 0.000 0.934 49 V HN 0.338 nan 8.190 nan 0.000 0.485 50 E N 4.028 123.996 120.200 -0.388 0.000 2.212 50 E HA 0.622 4.966 4.350 -0.010 0.000 0.270 50 E C -0.768 175.613 176.600 -0.365 0.000 0.956 50 E CA -1.035 55.120 56.400 -0.410 0.000 0.825 50 E CB 2.106 31.480 29.700 -0.543 0.000 1.167 50 E HN 0.474 nan 8.360 nan 0.000 0.400 51 M N 2.071 121.588 119.600 -0.137 0.000 2.253 51 M HA 0.177 4.651 4.480 -0.010 0.000 0.314 51 M C -0.480 175.863 176.300 0.071 0.000 1.019 51 M CA -0.502 54.787 55.300 -0.019 0.000 0.932 51 M CB 1.743 34.333 32.600 -0.017 0.000 1.606 51 M HN 0.562 nan 8.290 nan 0.000 0.430 52 S N 2.320 118.111 115.700 0.152 0.000 2.617 52 S HA 0.359 4.823 4.470 -0.010 0.000 0.259 52 S C -0.279 174.396 174.600 0.124 0.000 1.301 52 S CA -0.612 57.683 58.200 0.159 0.000 0.984 52 S CB 0.343 63.662 63.200 0.199 0.000 0.954 52 S HN 0.672 nan 8.310 nan 0.000 0.572 53 D N 1.060 121.524 120.400 0.107 0.000 2.382 53 D HA 0.108 4.742 4.640 -0.010 0.000 0.245 53 D C 0.178 176.532 176.300 0.090 0.000 1.120 53 D CA 0.144 54.194 54.000 0.083 0.000 0.890 53 D CB 0.473 41.310 40.800 0.062 0.000 1.201 53 D HN 0.630 nan 8.370 nan 0.000 0.433 54 M N 1.609 121.260 119.600 0.085 0.000 2.245 54 M HA 0.053 4.527 4.480 -0.010 0.000 0.344 54 M C 0.190 176.482 176.300 -0.013 0.000 1.170 54 M CA 0.708 56.056 55.300 0.080 0.000 1.135 54 M CB 0.517 33.202 32.600 0.141 0.000 1.574 54 M HN 0.276 nan 8.290 nan 0.000 0.452 55 S N 3.126 118.661 115.700 -0.275 0.000 2.851 55 S HA 0.902 5.366 4.470 -0.010 0.000 0.313 55 S C -1.495 172.838 174.600 -0.445 0.000 1.163 55 S CA -0.810 57.133 58.200 -0.428 0.000 0.850 55 S CB 1.189 64.052 63.200 -0.562 0.000 1.245 55 S HN 0.635 nan 8.310 nan 0.000 0.558 56 F N -0.488 119.199 119.950 -0.439 0.000 2.626 56 F HA 0.828 5.356 4.527 0.001 0.000 0.311 56 F C -0.291 175.459 175.800 -0.083 0.000 1.088 56 F CA -0.917 56.865 58.000 -0.363 0.000 0.949 56 F CB 0.965 39.658 39.000 -0.511 0.000 1.322 56 F HN 0.353 nan 8.300 nan 0.000 0.461 57 S N 0.922 116.770 115.700 0.246 0.000 2.669 57 S HA 0.251 4.715 4.470 -0.010 0.000 0.270 57 S C 1.011 175.591 174.600 -0.033 0.000 1.225 57 S CA -0.891 57.395 58.200 0.143 0.000 0.991 57 S CB 1.375 64.659 63.200 0.139 0.000 0.987 57 S HN 0.718 nan 8.310 nan 0.000 0.552 58 K N 1.133 121.461 120.400 -0.120 0.000 2.189 58 K HA -0.204 4.110 4.320 -0.010 0.000 0.207 58 K C 0.958 177.345 176.600 -0.356 0.000 1.046 58 K CA 1.814 57.957 56.287 -0.240 0.000 0.928 58 K CB -0.289 32.118 32.500 -0.154 0.000 0.720 58 K HN 0.703 nan 8.250 nan 0.000 0.458 59 D N -2.229 118.049 120.400 -0.204 0.000 2.325 59 D HA -0.091 4.543 4.640 -0.010 0.000 0.225 59 D C -0.107 176.170 176.300 -0.037 0.000 1.096 59 D CA -0.097 53.821 54.000 -0.138 0.000 0.844 59 D CB -0.428 40.358 40.800 -0.023 0.000 0.925 59 D HN 0.353 nan 8.370 nan 0.000 0.513 60 W N 0.375 121.654 121.300 -0.036 0.000 1.619 60 W HA -0.262 4.404 4.660 0.010 0.000 0.250 60 W C 0.234 176.496 176.519 -0.427 0.000 1.014 60 W CA 0.461 57.651 57.345 -0.260 0.000 0.427 60 W CB -2.474 26.781 29.460 -0.342 0.000 2.027 60 W HN 0.176 nan 8.180 nan 0.000 1.216 61 S N 0.546 116.206 115.700 -0.067 0.000 2.562 61 S HA 0.678 5.142 4.470 -0.010 0.000 0.275 61 S C -0.213 174.271 174.600 -0.194 0.000 1.281 61 S CA -0.807 57.310 58.200 -0.138 0.000 1.045 61 S CB 0.986 64.168 63.200 -0.030 0.000 0.962 61 S HN 0.065 nan 8.310 nan 0.000 0.503 62 F N 1.952 121.747 119.950 -0.257 0.000 2.406 62 F HA 0.526 5.041 4.527 -0.021 0.000 0.327 62 F C 0.332 175.859 175.800 -0.455 0.000 1.153 62 F CA -0.223 57.504 58.000 -0.454 0.000 1.218 62 F CB 0.620 39.101 39.000 -0.866 0.000 1.215 62 F HN 0.793 nan 8.300 nan 0.000 0.570 63 Y N 0.494 120.792 120.300 -0.004 0.000 2.609 63 Y HA 0.797 5.342 4.550 -0.007 0.000 0.336 63 Y C -1.709 174.348 175.900 0.262 0.000 1.129 63 Y CA -2.046 56.094 58.100 0.066 0.000 1.040 63 Y CB 1.224 39.674 38.460 -0.017 0.000 1.310 63 Y HN 0.634 nan 8.280 nan 0.000 0.460 64 I N 2.337 123.227 120.570 0.534 0.000 2.908 64 I HA 0.574 4.738 4.170 -0.010 0.000 0.300 64 I C -2.329 174.054 176.117 0.444 0.000 1.385 64 I CA -1.161 60.402 61.300 0.438 0.000 1.004 64 I CB 2.319 40.499 38.000 0.301 0.000 1.309 64 I HN 0.838 nan 8.210 nan 0.000 0.449 65 L N 6.522 127.989 121.223 0.407 0.000 2.356 65 L HA 0.900 5.234 4.340 -0.010 0.000 0.277 65 L C -0.761 176.250 176.870 0.235 0.000 0.996 65 L CA 0.014 55.078 54.840 0.375 0.000 0.822 65 L CB 1.432 43.693 42.059 0.336 0.000 1.256 65 L HN 0.655 nan 8.230 nan 0.000 0.413 66 A N 3.431 126.338 122.820 0.146 0.000 2.320 66 A HA 0.891 5.205 4.320 -0.010 0.000 0.334 66 A C -1.281 176.326 177.584 0.038 0.000 1.147 66 A CA -0.235 51.827 52.037 0.041 0.000 0.820 66 A CB 0.735 19.711 19.000 -0.039 0.000 1.218 66 A HN 1.025 nan 8.150 nan 0.000 0.482 67 H N -1.979 117.028 119.070 -0.106 0.000 3.014 67 H HA 0.836 5.386 4.556 -0.011 0.000 0.337 67 H C -0.855 174.387 175.328 -0.144 0.000 1.320 67 H CA -0.270 55.675 56.048 -0.171 0.000 1.128 67 H CB 1.691 31.356 29.762 -0.162 0.000 1.862 67 H HN 0.654 nan 8.280 nan 0.000 0.536 68 T N 0.468 114.950 114.554 -0.120 0.000 3.012 68 T HA 0.198 4.542 4.350 -0.010 0.000 0.330 68 T C -1.263 173.414 174.700 -0.039 0.000 1.321 68 T CA -0.843 61.191 62.100 -0.110 0.000 1.067 68 T CB 1.331 70.123 68.868 -0.127 0.000 1.235 68 T HN 0.734 nan 8.240 nan 0.000 0.479 69 E N 2.818 123.039 120.200 0.035 0.000 2.452 69 E HA 0.377 4.721 4.350 -0.010 0.000 0.261 69 E C -0.565 176.132 176.600 0.160 0.000 0.987 69 E CA 0.337 56.794 56.400 0.096 0.000 0.926 69 E CB 0.279 30.018 29.700 0.067 0.000 0.934 69 E HN 0.436 nan 8.360 nan 0.000 0.452 70 F N -1.096 118.757 119.950 -0.162 0.000 2.668 70 F HA 0.449 4.970 4.527 -0.009 0.000 0.309 70 F C -1.187 174.504 175.800 -0.181 0.000 1.117 70 F CA -1.386 56.482 58.000 -0.220 0.000 0.951 70 F CB 1.224 39.892 39.000 -0.552 0.000 1.323 70 F HN 0.037 nan 8.300 nan 0.000 0.451 71 T N 4.360 118.694 114.554 -0.366 0.000 2.912 71 T HA 0.440 4.784 4.350 -0.010 0.000 0.326 71 T C -2.879 171.579 174.700 -0.404 0.000 1.080 71 T CA -1.163 60.686 62.100 -0.418 0.000 1.000 71 T CB 1.144 69.933 68.868 -0.132 0.000 1.008 71 T HN 0.425 nan 8.240 nan 0.000 0.473 72 P HA 0.245 nan 4.420 nan 0.000 0.271 72 P C -0.135 177.204 177.300 0.064 0.000 1.216 72 P CA -0.056 62.928 63.100 -0.194 0.000 0.771 72 P CB 0.728 32.321 31.700 -0.178 0.000 0.864 73 T N -1.838 112.854 114.554 0.229 0.000 2.804 73 T HA 0.282 4.626 4.350 -0.010 0.000 0.290 73 T C 0.961 175.758 174.700 0.162 0.000 1.099 73 T CA -0.654 61.533 62.100 0.145 0.000 1.011 73 T CB 1.270 70.201 68.868 0.104 0.000 1.291 73 T HN 0.345 nan 8.240 nan 0.000 0.523 74 E N 0.350 120.611 120.200 0.101 0.000 2.511 74 E HA -0.013 4.331 4.350 -0.010 0.000 0.196 74 E C 1.181 177.823 176.600 0.070 0.000 1.066 74 E CA 1.138 57.585 56.400 0.079 0.000 0.871 74 E CB -0.755 28.974 29.700 0.048 0.000 0.863 74 E HN 0.858 nan 8.360 nan 0.000 0.520 75 T N -2.639 111.961 114.554 0.077 0.000 3.091 75 T HA 0.209 4.553 4.350 -0.010 0.000 0.277 75 T C -0.125 174.607 174.700 0.053 0.000 0.996 75 T CA -0.633 61.500 62.100 0.054 0.000 0.897 75 T CB 0.304 69.194 68.868 0.036 0.000 1.109 75 T HN -0.134 nan 8.240 nan 0.000 0.534 76 D N 2.769 123.224 120.400 0.091 0.000 2.498 76 D HA 0.429 5.063 4.640 -0.010 0.000 0.247 76 D C -0.184 176.132 176.300 0.026 0.000 1.070 76 D CA -0.150 53.854 54.000 0.006 0.000 0.842 76 D CB 2.299 43.091 40.800 -0.013 0.000 1.361 76 D HN 0.402 nan 8.370 nan 0.000 0.484 77 T N -0.919 113.588 114.554 -0.079 0.000 2.929 77 T HA 0.660 5.004 4.350 -0.010 0.000 0.284 77 T C -0.695 173.901 174.700 -0.173 0.000 1.014 77 T CA -0.504 61.642 62.100 0.076 0.000 1.051 77 T CB 0.965 69.937 68.868 0.172 0.000 1.028 77 T HN 0.220 nan 8.240 nan 0.000 0.485 78 Y N -0.035 120.514 120.300 0.414 0.000 2.512 78 Y HA 0.719 5.263 4.550 -0.011 0.000 0.348 78 Y C 0.192 176.191 175.900 0.166 0.000 0.990 78 Y CA -0.967 57.282 58.100 0.247 0.000 1.033 78 Y CB 2.458 41.016 38.460 0.164 0.000 1.259 78 Y HN 1.185 nan 8.280 nan 0.000 0.461 79 A N 0.877 123.746 122.820 0.081 0.000 2.587 79 A HA 0.697 5.011 4.320 -0.010 0.000 0.293 79 A C -1.837 175.666 177.584 -0.136 0.000 1.087 79 A CA -0.740 51.178 52.037 -0.198 0.000 0.692 79 A CB 1.262 19.839 19.000 -0.705 0.000 1.291 79 A HN 0.847 nan 8.150 nan 0.000 0.407 80 c N 1.129 119.640 118.600 -0.148 0.000 2.379 80 c HA 0.853 5.417 4.570 -0.010 0.000 0.323 80 c C -0.028 173.988 174.090 -0.123 0.000 1.262 80 c CA -0.439 55.823 56.329 -0.111 0.000 1.581 80 c CB 0.424 42.891 42.510 -0.071 0.000 2.221 80 c HN 0.917 nan 8.230 nan 0.000 0.497 81 R N 4.599 125.033 120.500 -0.110 0.000 2.439 81 R HA 0.771 5.105 4.340 -0.010 0.000 0.310 81 R C -1.756 174.490 176.300 -0.090 0.000 0.955 81 R CA -0.341 55.701 56.100 -0.097 0.000 0.853 81 R CB 1.445 31.691 30.300 -0.090 0.000 1.171 81 R HN 0.636 nan 8.270 nan 0.000 0.449 82 V N 4.917 124.780 119.914 -0.084 0.000 2.540 82 V HA 0.397 4.511 4.120 -0.010 0.000 0.302 82 V C -0.532 175.514 176.094 -0.081 0.000 1.035 82 V CA -0.850 61.385 62.300 -0.108 0.000 0.873 82 V CB 1.907 33.650 31.823 -0.133 0.000 0.992 82 V HN 0.728 nan 8.190 nan 0.000 0.428 83 K N 4.363 124.708 120.400 -0.093 0.000 2.206 83 K HA 0.616 4.929 4.320 -0.010 0.000 0.264 83 K C -0.895 175.683 176.600 -0.037 0.000 0.967 83 K CA -0.678 55.575 56.287 -0.058 0.000 0.844 83 K CB 1.605 34.066 32.500 -0.067 0.000 1.099 83 K HN 0.784 nan 8.250 nan 0.000 0.441 84 H N 0.489 119.492 119.070 -0.111 0.000 3.079 84 H HA 0.188 4.738 4.556 -0.011 0.000 0.356 84 H C -0.205 175.105 175.328 -0.030 0.000 1.221 84 H CA -0.202 55.784 56.048 -0.104 0.000 1.185 84 H CB 2.195 31.881 29.762 -0.126 0.000 1.882 84 H HN 0.661 nan 8.280 nan 0.000 0.543 85 A N 2.351 124.864 122.820 -0.512 0.000 2.125 85 A HA -0.141 4.173 4.320 -0.010 0.000 0.219 85 A C 1.981 179.511 177.584 -0.091 0.000 1.156 85 A CA 1.716 53.605 52.037 -0.248 0.000 0.671 85 A CB -0.546 18.300 19.000 -0.256 0.000 0.794 85 A HN 0.644 nan 8.150 nan 0.000 0.459 86 S N -1.271 114.455 115.700 0.043 0.000 2.522 86 S HA 0.231 4.695 4.470 -0.010 0.000 0.227 86 S C 0.615 175.289 174.600 0.124 0.000 0.986 86 S CA 0.203 58.507 58.200 0.174 0.000 0.929 86 S CB -0.343 63.067 63.200 0.350 0.000 0.769 86 S HN 0.471 nan 8.310 nan 0.000 0.529 87 M N 0.455 120.114 119.600 0.099 0.000 2.393 87 M HA 0.595 5.069 4.480 -0.010 0.000 0.316 87 M C 0.953 177.274 176.300 0.036 0.000 1.087 87 M CA -0.427 54.913 55.300 0.067 0.000 0.937 87 M CB 2.118 34.760 32.600 0.069 0.000 1.668 87 M HN 0.087 nan 8.290 nan 0.000 0.438 88 A N 1.406 124.243 122.820 0.029 0.000 1.930 88 A HA 0.027 4.341 4.320 -0.010 0.000 0.217 88 A C 0.815 178.407 177.584 0.015 0.000 1.175 88 A CA 1.382 53.430 52.037 0.018 0.000 0.627 88 A CB 0.050 19.060 19.000 0.018 0.000 0.815 88 A HN 0.759 nan 8.150 nan 0.000 0.443 89 E N -0.379 119.832 120.200 0.019 0.000 2.221 89 E HA 0.435 4.779 4.350 -0.010 0.000 0.268 89 E C -2.718 173.890 176.600 0.013 0.000 0.933 89 E CA -2.423 53.986 56.400 0.015 0.000 0.809 89 E CB 0.863 30.575 29.700 0.019 0.000 1.190 89 E HN 0.043 nan 8.360 nan 0.000 0.406 90 P HA 0.010 nan 4.420 nan 0.000 0.266 90 P C -0.538 176.763 177.300 0.000 0.000 1.195 90 P CA 0.302 63.398 63.100 -0.006 0.000 0.768 90 P CB 0.460 32.150 31.700 -0.016 0.000 0.838 91 K N 1.874 122.270 120.400 -0.007 0.000 2.211 91 K HA 0.366 4.680 4.320 -0.010 0.000 0.275 91 K C -0.890 175.699 176.600 -0.019 0.000 1.024 91 K CA -0.269 56.019 56.287 0.001 0.000 0.887 91 K CB 0.486 32.989 32.500 0.005 0.000 1.084 91 K HN 0.346 nan 8.250 nan 0.000 0.463 92 T N 3.241 117.790 114.554 -0.008 0.000 2.770 92 T HA 0.213 4.557 4.350 -0.010 0.000 0.283 92 T C -1.125 173.549 174.700 -0.044 0.000 0.988 92 T CA -0.678 61.381 62.100 -0.068 0.000 0.957 92 T CB 1.297 70.111 68.868 -0.090 0.000 0.930 92 T HN 0.442 nan 8.240 nan 0.000 0.443 93 V N 5.071 124.936 119.914 -0.082 0.000 2.384 93 V HA 0.589 4.702 4.120 -0.010 0.000 0.287 93 V C -1.380 174.676 176.094 -0.063 0.000 1.020 93 V CA -0.759 61.542 62.300 0.001 0.000 0.850 93 V CB 0.501 32.366 31.823 0.069 0.000 0.987 93 V HN 0.798 nan 8.190 nan 0.000 0.436 94 Y N 5.184 125.551 120.300 0.111 0.000 2.359 94 Y HA 0.303 4.847 4.550 -0.009 0.000 0.330 94 Y C 0.227 176.264 175.900 0.229 0.000 1.143 94 Y CA 0.281 58.474 58.100 0.157 0.000 1.318 94 Y CB 0.756 39.282 38.460 0.110 0.000 1.234 94 Y HN 0.888 nan 8.280 nan 0.000 0.522 95 W N 5.885 127.305 121.300 0.199 0.000 2.295 95 W HA -0.004 4.650 4.660 -0.011 0.000 0.335 95 W C 0.996 177.637 176.519 0.202 0.000 1.351 95 W CA -0.791 56.660 57.345 0.176 0.000 1.273 95 W CB 0.442 30.010 29.460 0.181 0.000 1.214 95 W HN 0.681 nan 8.180 nan 0.000 0.563 96 D N 4.295 124.572 120.400 -0.205 0.000 2.349 96 D HA -0.123 4.511 4.640 -0.010 0.000 0.224 96 D C 0.831 176.757 176.300 -0.623 0.000 1.029 96 D CA 0.438 54.269 54.000 -0.282 0.000 0.879 96 D CB -0.133 40.606 40.800 -0.102 0.000 0.906 96 D HN 0.713 nan 8.370 nan 0.000 0.528 97 R N -1.304 118.261 120.500 -1.558 0.000 3.892 97 R HA -0.141 4.193 4.340 -0.010 0.000 0.441 97 R C -0.194 175.565 176.300 -0.903 0.000 1.052 97 R CA 1.308 56.295 56.100 -1.855 0.000 1.190 97 R CB -1.951 27.870 30.300 -0.798 0.000 1.808 97 R HN 0.223 nan 8.270 nan 0.000 0.538 98 D N -0.778 119.319 120.400 -0.506 0.000 2.602 98 D HA 0.184 4.818 4.640 -0.010 0.000 0.284 98 D C 1.012 177.411 176.300 0.165 0.000 1.065 98 D CA 0.350 54.307 54.000 -0.072 0.000 0.923 98 D CB 0.108 40.867 40.800 -0.067 0.000 1.373 98 D HN -0.057 nan 8.370 nan 0.000 0.492 99 M N 0.000 119.744 119.600 0.240 0.000 2.572 99 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 99 M CA 0.000 55.520 55.300 0.367 0.000 0.988 99 M CB 0.000 32.830 32.600 0.383 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411