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 3oa6_1_A DATA FIRST_RESID 9 DATA SEQUENCE FKFHSGEKVL CFEPDPTKAR VLYDAKIVDV IVGKDEKGRK IPEYLIHFNG DATA SEQUENCE WNRSWDRWAA EDHVLRDTDE NRRLQRKLAR KAVA 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.863 175.800 0.105 0.000 0.967 9 F CA 0.000 58.079 58.000 0.132 0.000 1.383 9 F CB 0.000 nan 39.000 nan 0.000 1.145 10 K N -0.317 120.115 120.400 0.054 0.000 2.148 10 K HA 0.162 4.469 4.320 -0.022 0.000 0.204 10 K C -0.223 176.084 176.600 -0.488 0.000 1.050 10 K CA 1.865 57.977 56.287 -0.292 0.000 0.942 10 K CB -0.257 31.939 32.500 -0.507 0.000 0.724 10 K HN 0.421 nan 8.250 nan 0.000 0.446 11 F N 0.328 120.348 119.950 0.118 0.000 2.579 11 F HA 0.319 4.831 4.527 -0.024 0.000 0.324 11 F C 0.254 176.184 175.800 0.216 0.000 1.058 11 F CA -1.214 56.810 58.000 0.040 0.000 0.944 11 F CB 1.394 40.183 39.000 -0.352 0.000 1.245 11 F HN 0.037 nan 8.300 nan 0.000 0.477 12 H N -1.476 117.740 119.070 0.244 0.000 2.747 12 H HA 0.497 5.039 4.556 -0.023 0.000 0.371 12 H C -0.920 174.493 175.328 0.142 0.000 1.161 12 H CA -1.197 54.963 56.048 0.186 0.000 1.167 12 H CB 1.162 30.994 29.762 0.117 0.000 1.732 12 H HN 0.465 nan 8.280 nan 0.000 0.544 13 S N 0.213 115.949 115.700 0.059 0.000 2.558 13 S HA 0.285 4.741 4.470 -0.022 0.000 0.293 13 S C 1.372 175.868 174.600 -0.173 0.000 1.292 13 S CA 1.456 59.636 58.200 -0.033 0.000 1.063 13 S CB -0.056 63.174 63.200 0.050 0.000 0.831 13 S HN 1.057 nan 8.310 nan 0.000 0.499 14 G N 2.575 111.266 108.800 -0.182 0.000 2.284 14 G HA2 -0.231 3.716 3.960 -0.022 0.000 0.230 14 G HA3 -0.231 3.716 3.960 -0.022 0.000 0.230 14 G C -0.007 174.751 174.900 -0.237 0.000 1.021 14 G CA 0.134 45.138 45.100 -0.160 0.000 0.619 14 G HN 0.693 nan 8.290 nan 0.000 0.510 15 E N 1.502 121.413 120.200 -0.482 0.000 2.415 15 E HA 0.318 4.654 4.350 -0.022 0.000 0.263 15 E C 0.590 177.082 176.600 -0.180 0.000 0.995 15 E CA -0.196 55.981 56.400 -0.371 0.000 0.915 15 E CB 0.311 29.754 29.700 -0.428 0.000 0.951 15 E HN 0.428 nan 8.360 nan 0.000 0.449 16 K N 4.033 124.379 120.400 -0.090 0.000 2.297 16 K HA 0.245 4.551 4.320 -0.022 0.000 0.286 16 K C -0.639 175.919 176.600 -0.069 0.000 1.053 16 K CA -0.496 55.752 56.287 -0.064 0.000 0.940 16 K CB 0.644 33.130 32.500 -0.022 0.000 1.019 16 K HN 0.337 nan 8.250 nan 0.000 0.475 17 V N 1.018 120.865 119.914 -0.112 0.000 3.165 17 V HA 0.561 4.667 4.120 -0.022 0.000 0.309 17 V C -1.112 174.909 176.094 -0.123 0.000 1.267 17 V CA -1.330 60.880 62.300 -0.150 0.000 1.067 17 V CB 1.417 33.030 31.823 -0.349 0.000 1.082 17 V HN 0.704 nan 8.190 nan 0.000 0.451 18 L N 1.288 122.428 121.223 -0.138 0.000 2.317 18 L HA 0.799 5.125 4.340 -0.022 0.000 0.281 18 L C -0.519 176.253 176.870 -0.162 0.000 1.024 18 L CA -0.297 54.466 54.840 -0.128 0.000 0.810 18 L CB 1.621 43.589 42.059 -0.153 0.000 1.240 18 L HN 0.936 nan 8.230 nan 0.000 0.427 19 C N 3.006 122.258 119.300 -0.079 0.000 2.609 19 C HA 0.558 5.004 4.460 -0.022 0.000 0.313 19 C C -0.118 174.922 174.990 0.082 0.000 1.175 19 C CA -0.894 58.130 59.018 0.012 0.000 1.434 19 C CB 0.670 28.465 27.740 0.091 0.000 2.005 19 C HN 0.596 nan 8.230 nan 0.000 0.471 20 F N 3.002 123.020 119.950 0.113 0.000 2.553 20 F HA 0.251 4.764 4.527 -0.022 0.000 0.356 20 F C 1.013 176.913 175.800 0.166 0.000 1.142 20 F CA 0.653 58.684 58.000 0.051 0.000 1.322 20 F CB 0.525 39.430 39.000 -0.159 0.000 1.126 20 F HN 0.688 nan 8.300 nan 0.000 0.599 21 E N 5.164 125.558 120.200 0.323 0.000 2.820 21 E HA -0.094 4.242 4.350 -0.022 0.000 0.251 21 E C -1.905 174.816 176.600 0.200 0.000 0.944 21 E CA -0.740 55.794 56.400 0.222 0.000 0.955 21 E CB 0.487 30.288 29.700 0.168 0.000 0.904 21 E HN 0.182 nan 8.360 nan 0.000 0.513 22 P HA 0.040 nan 4.420 nan 0.000 0.235 22 P C -0.411 176.986 177.300 0.162 0.000 1.177 22 P CA 0.306 63.553 63.100 0.245 0.000 0.785 22 P CB 0.314 32.167 31.700 0.256 0.000 0.885 23 D N 1.210 121.658 120.400 0.081 0.000 2.411 23 D HA 0.090 4.717 4.640 -0.022 0.000 0.225 23 D C -1.188 175.145 176.300 0.054 0.000 1.156 23 D CA -2.409 51.626 54.000 0.057 0.000 0.874 23 D CB 0.981 41.793 40.800 0.020 0.000 1.034 23 D HN 0.003 nan 8.370 nan 0.000 0.502 24 P HA -0.192 nan 4.420 nan 0.000 0.217 24 P C 1.075 178.391 177.300 0.028 0.000 1.148 24 P CA 1.325 64.453 63.100 0.047 0.000 0.834 24 P CB -0.099 31.629 31.700 0.048 0.000 0.783 25 T N -4.910 109.659 114.554 0.025 0.000 3.148 25 T HA 0.083 4.420 4.350 -0.022 0.000 0.253 25 T C 0.839 175.546 174.700 0.013 0.000 1.134 25 T CA 0.118 62.228 62.100 0.017 0.000 1.051 25 T CB -0.175 68.703 68.868 0.016 0.000 0.959 25 T HN -0.082 nan 8.240 nan 0.000 0.525 26 K N 1.428 121.837 120.400 0.014 0.000 2.185 26 K HA 0.747 5.054 4.320 -0.022 0.000 0.240 26 K C 0.029 176.635 176.600 0.011 0.000 0.983 26 K CA -0.888 55.404 56.287 0.008 0.000 0.873 26 K CB 1.304 33.803 32.500 -0.001 0.000 1.118 26 K HN 0.226 nan 8.250 nan 0.000 0.441 27 A N 1.617 124.439 122.820 0.004 0.000 2.567 27 A HA -0.045 4.261 4.320 -0.022 0.000 0.240 27 A C 0.411 178.000 177.584 0.009 0.000 1.053 27 A CA 0.244 52.281 52.037 -0.001 0.000 0.755 27 A CB -0.310 18.681 19.000 -0.014 0.000 0.978 27 A HN 0.606 nan 8.150 nan 0.000 0.507 28 R N 2.055 122.567 120.500 0.019 0.000 2.413 28 R HA 0.321 4.647 4.340 -0.022 0.000 0.333 28 R C -0.216 176.107 176.300 0.038 0.000 1.074 28 R CA 0.359 56.497 56.100 0.063 0.000 0.982 28 R CB -0.454 29.882 30.300 0.061 0.000 0.981 28 R HN 0.718 nan 8.270 nan 0.000 0.452 29 V N 1.556 121.459 119.914 -0.018 0.000 3.141 29 V HA 0.572 4.678 4.120 -0.022 0.000 0.312 29 V C -0.637 175.262 176.094 -0.326 0.000 1.157 29 V CA -1.316 60.865 62.300 -0.199 0.000 1.041 29 V CB 2.103 33.709 31.823 -0.363 0.000 1.071 29 V HN 0.470 nan 8.190 nan 0.000 0.441 30 L N 1.640 122.583 121.223 -0.467 0.000 2.305 30 L HA 0.588 4.915 4.340 -0.022 0.000 0.284 30 L C -1.305 175.289 176.870 -0.460 0.000 1.013 30 L CA -0.370 54.177 54.840 -0.488 0.000 0.819 30 L CB 1.462 43.234 42.059 -0.479 0.000 1.227 30 L HN 0.672 nan 8.230 nan 0.000 0.417 31 Y N 0.937 121.183 120.300 -0.090 0.000 2.361 31 Y HA 0.236 4.772 4.550 -0.023 0.000 0.332 31 Y C 0.197 176.120 175.900 0.038 0.000 1.101 31 Y CA -0.807 57.302 58.100 0.016 0.000 1.137 31 Y CB 1.067 39.586 38.460 0.099 0.000 1.207 31 Y HN 0.508 nan 8.280 nan 0.000 0.463 32 D N 1.644 122.175 120.400 0.219 0.000 2.458 32 D HA 0.466 5.093 4.640 -0.022 0.000 0.243 32 D C -0.502 175.886 176.300 0.148 0.000 1.146 32 D CA 0.785 54.858 54.000 0.122 0.000 0.877 32 D CB 0.640 41.498 40.800 0.098 0.000 1.176 32 D HN 0.699 nan 8.370 nan 0.000 0.461 33 A N 2.183 125.024 122.820 0.035 0.000 2.568 33 A HA 0.721 5.028 4.320 -0.022 0.000 0.291 33 A C -1.307 176.225 177.584 -0.086 0.000 1.159 33 A CA -0.821 51.185 52.037 -0.051 0.000 0.679 33 A CB 1.780 20.661 19.000 -0.199 0.000 1.285 33 A HN 0.397 nan 8.150 nan 0.000 0.428 34 K N 0.909 121.241 120.400 -0.114 0.000 2.501 34 K HA 0.490 4.797 4.320 -0.022 0.000 0.252 34 K C -1.404 175.103 176.600 -0.155 0.000 0.934 34 K CA -0.683 55.541 56.287 -0.104 0.000 0.797 34 K CB 1.181 33.663 32.500 -0.029 0.000 1.270 34 K HN 0.599 nan 8.250 nan 0.000 0.431 35 I N 5.109 125.572 120.570 -0.179 0.000 2.436 35 I HA 0.004 4.160 4.170 -0.022 0.000 0.289 35 I C 1.261 177.311 176.117 -0.112 0.000 1.083 35 I CA 0.053 61.261 61.300 -0.154 0.000 1.372 35 I CB 0.951 38.867 38.000 -0.141 0.000 1.408 35 I HN 0.484 nan 8.210 nan 0.000 0.516 36 V N 5.038 124.885 119.914 -0.111 0.000 2.575 36 V HA 0.066 4.173 4.120 -0.022 0.000 0.242 36 V C 0.402 176.457 176.094 -0.064 0.000 1.045 36 V CA 1.244 63.480 62.300 -0.107 0.000 1.065 36 V CB -0.073 31.661 31.823 -0.148 0.000 0.717 36 V HN 0.757 nan 8.190 nan 0.000 0.467 37 D N -1.560 118.807 120.400 -0.054 0.000 2.837 37 D HA 0.494 5.121 4.640 -0.022 0.000 0.220 37 D C -1.146 175.243 176.300 0.148 0.000 1.236 37 D CA -0.080 53.943 54.000 0.037 0.000 0.838 37 D CB 2.517 43.335 40.800 0.030 0.000 1.647 37 D HN -0.055 nan 8.370 nan 0.000 0.486 38 V N 2.621 122.649 119.914 0.191 0.000 2.881 38 V HA 0.674 4.781 4.120 -0.022 0.000 0.316 38 V C 0.031 176.213 176.094 0.146 0.000 1.070 38 V CA -0.783 61.628 62.300 0.185 0.000 0.976 38 V CB 2.010 33.937 31.823 0.172 0.000 1.038 38 V HN 0.572 nan 8.190 nan 0.000 0.446 39 I N 1.901 122.509 120.570 0.063 0.000 2.685 39 I HA 0.289 4.445 4.170 -0.022 0.000 0.289 39 I C -0.961 175.113 176.117 -0.072 0.000 1.292 39 I CA -0.634 60.679 61.300 0.022 0.000 1.050 39 I CB 2.232 40.240 38.000 0.014 0.000 1.301 39 I HN 0.537 nan 8.210 nan 0.000 0.425 40 V N 7.872 127.751 119.914 -0.059 0.000 2.470 40 V HA 0.671 4.778 4.120 -0.022 0.000 0.276 40 V C 0.400 176.440 176.094 -0.091 0.000 1.040 40 V CA 0.750 63.007 62.300 -0.071 0.000 1.008 40 V CB 0.631 32.429 31.823 -0.043 0.000 0.990 40 V HN 0.865 nan 8.190 nan 0.000 0.477 41 G N 5.811 114.549 108.800 -0.103 0.000 3.175 41 G HA2 0.625 4.571 3.960 -0.022 0.000 0.255 41 G HA3 0.625 4.571 3.960 -0.022 0.000 0.255 41 G C -1.136 173.714 174.900 -0.082 0.000 1.352 41 G CA -0.866 44.166 45.100 -0.115 0.000 1.037 41 G HN 0.670 nan 8.290 nan 0.000 0.556 42 K N 1.008 121.360 120.400 -0.080 0.000 2.535 42 K HA 0.202 4.508 4.320 -0.022 0.000 0.250 42 K C -1.017 175.552 176.600 -0.051 0.000 0.948 42 K CA -0.669 55.583 56.287 -0.057 0.000 0.796 42 K CB 2.354 34.822 32.500 -0.053 0.000 1.216 42 K HN 0.839 nan 8.250 nan 0.000 0.432 43 D N 1.749 122.127 120.400 -0.037 0.000 2.384 43 D HA -0.013 4.614 4.640 -0.022 0.000 0.244 43 D C 0.279 176.564 176.300 -0.026 0.000 1.251 43 D CA -0.056 53.927 54.000 -0.028 0.000 0.961 43 D CB 0.968 41.758 40.800 -0.017 0.000 1.116 43 D HN 0.420 nan 8.370 nan 0.000 0.484 44 E N -0.203 119.985 120.200 -0.021 0.000 2.265 44 E HA -0.152 4.184 4.350 -0.022 0.000 0.196 44 E C 0.683 177.273 176.600 -0.017 0.000 0.996 44 E CA 1.255 57.644 56.400 -0.019 0.000 0.832 44 E CB -0.313 29.378 29.700 -0.015 0.000 0.756 44 E HN 0.529 nan 8.360 nan 0.000 0.491 45 K N -0.593 119.798 120.400 -0.015 0.000 2.593 45 K HA 0.413 4.720 4.320 -0.022 0.000 0.208 45 K C 0.712 177.304 176.600 -0.014 0.000 1.051 45 K CA 0.278 56.558 56.287 -0.012 0.000 1.111 45 K CB 0.899 33.394 32.500 -0.008 0.000 0.849 45 K HN 0.154 nan 8.250 nan 0.000 0.479 46 G N 1.839 110.628 108.800 -0.018 0.000 2.184 46 G HA2 -0.348 3.599 3.960 -0.022 0.000 0.264 46 G HA3 -0.348 3.599 3.960 -0.022 0.000 0.264 46 G C 0.076 174.965 174.900 -0.019 0.000 0.975 46 G CA -0.027 45.061 45.100 -0.021 0.000 0.642 46 G HN 0.348 nan 8.290 nan 0.000 0.536 47 R N 0.409 120.899 120.500 -0.016 0.000 2.590 47 R HA 0.399 4.725 4.340 -0.022 0.000 0.274 47 R C 0.434 176.722 176.300 -0.019 0.000 1.061 47 R CA -0.044 56.047 56.100 -0.014 0.000 1.081 47 R CB 0.326 30.622 30.300 -0.008 0.000 0.984 47 R HN 0.174 nan 8.270 nan 0.000 0.448 48 K N 3.495 123.885 120.400 -0.018 0.000 2.402 48 K HA 0.123 4.430 4.320 -0.022 0.000 0.285 48 K C -0.141 176.447 176.600 -0.021 0.000 1.054 48 K CA 0.269 56.542 56.287 -0.024 0.000 1.001 48 K CB 0.155 32.643 32.500 -0.020 0.000 0.946 48 K HN 0.448 nan 8.250 nan 0.000 0.473 49 I N 0.872 121.422 120.570 -0.033 0.000 2.608 49 I HA 0.622 4.779 4.170 -0.022 0.000 0.295 49 I C -2.684 173.392 176.117 -0.068 0.000 1.049 49 I CA -2.835 58.447 61.300 -0.031 0.000 1.063 49 I CB 2.602 40.590 38.000 -0.020 0.000 1.248 49 I HN 0.385 nan 8.210 nan 0.000 0.424 50 P HA 0.284 nan 4.420 nan 0.000 0.279 50 P C -1.337 175.791 177.300 -0.286 0.000 1.239 50 P CA 0.001 62.965 63.100 -0.226 0.000 0.789 50 P CB 1.107 32.634 31.700 -0.288 0.000 0.933 51 E N 2.049 122.068 120.200 -0.301 0.000 2.227 51 E HA 0.412 4.749 4.350 -0.022 0.000 0.268 51 E C -1.044 175.498 176.600 -0.096 0.000 0.907 51 E CA -0.631 55.695 56.400 -0.125 0.000 0.786 51 E CB 1.488 31.170 29.700 -0.029 0.000 1.191 51 E HN 0.424 nan 8.360 nan 0.000 0.411 52 Y N 0.822 121.327 120.300 0.341 0.000 2.338 52 Y HA 0.260 4.799 4.550 -0.019 0.000 0.333 52 Y C -0.433 175.501 175.900 0.056 0.000 0.968 52 Y CA -0.975 57.244 58.100 0.198 0.000 1.123 52 Y CB 1.438 39.950 38.460 0.087 0.000 1.165 52 Y HN 0.378 nan 8.280 nan 0.000 0.452 53 L N 6.242 127.386 121.223 -0.131 0.000 2.281 53 L HA 0.568 4.894 4.340 -0.022 0.000 0.285 53 L C -0.553 176.105 176.870 -0.353 0.000 1.074 53 L CA -0.575 53.861 54.840 -0.675 0.000 0.817 53 L CB 0.304 41.676 42.059 -1.145 0.000 1.168 53 L HN 0.597 nan 8.230 nan 0.000 0.434 54 I N 2.690 123.037 120.570 -0.372 0.000 2.433 54 I HA 0.470 4.627 4.170 -0.022 0.000 0.292 54 I C -1.066 174.744 176.117 -0.512 0.000 1.001 54 I CA -0.332 60.719 61.300 -0.415 0.000 1.119 54 I CB 1.576 39.292 38.000 -0.474 0.000 1.289 54 I HN 0.721 nan 8.210 nan 0.000 0.438 55 H N 6.066 124.843 119.070 -0.488 0.000 2.488 55 H HA 0.542 5.084 4.556 -0.023 0.000 0.322 55 H C -1.587 173.489 175.328 -0.419 0.000 1.078 55 H CA -0.482 55.349 56.048 -0.361 0.000 1.260 55 H CB 0.870 30.532 29.762 -0.166 0.000 1.425 55 H HN 0.533 nan 8.280 nan 0.000 0.471 56 F N 3.576 123.242 119.950 -0.474 0.000 2.375 56 F HA 0.200 4.713 4.527 -0.024 0.000 0.362 56 F C 0.592 176.281 175.800 -0.184 0.000 1.129 56 F CA -0.634 57.202 58.000 -0.274 0.000 1.154 56 F CB 0.061 38.839 39.000 -0.370 0.000 1.205 56 F HN 0.602 nan 8.300 nan 0.000 0.513 57 N N 1.962 120.745 118.700 0.138 0.000 2.359 57 N HA 0.311 5.038 4.740 -0.022 0.000 0.261 57 N C 1.028 176.613 175.510 0.126 0.000 1.267 57 N CA 1.342 54.485 53.050 0.155 0.000 0.864 57 N CB 0.396 38.965 38.487 0.136 0.000 1.063 57 N HN 0.924 nan 8.380 nan 0.000 0.474 58 G N 0.965 109.778 108.800 0.021 0.000 2.213 58 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.226 58 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.226 58 G C -0.658 173.956 174.900 -0.476 0.000 0.992 58 G CA -0.563 44.400 45.100 -0.227 0.000 0.632 58 G HN 0.529 nan 8.290 nan 0.000 0.511 59 W N 1.599 122.831 121.300 -0.114 0.000 2.578 59 W HA 0.673 5.321 4.660 -0.020 0.000 0.346 59 W C 0.361 176.915 176.519 0.058 0.000 1.075 59 W CA -0.551 56.721 57.345 -0.122 0.000 1.233 59 W CB 0.740 29.976 29.460 -0.374 0.000 1.358 59 W HN 0.371 nan 8.180 nan 0.000 0.574 60 N N 1.113 120.094 118.700 0.468 0.000 2.434 60 N HA 0.174 4.901 4.740 -0.022 0.000 0.266 60 N C 1.184 176.950 175.510 0.427 0.000 1.223 60 N CA -0.604 52.689 53.050 0.405 0.000 0.972 60 N CB 0.586 39.239 38.487 0.278 0.000 1.207 60 N HN 0.550 nan 8.380 nan 0.000 0.525 61 R N -0.663 120.037 120.500 0.334 0.000 2.249 61 R HA -0.125 4.201 4.340 -0.022 0.000 0.230 61 R C 0.798 177.201 176.300 0.171 0.000 1.121 61 R CA 1.562 57.831 56.100 0.282 0.000 0.997 61 R CB -0.853 29.539 30.300 0.153 0.000 0.867 61 R HN 0.693 nan 8.270 nan 0.000 0.465 62 S N -0.934 114.835 115.700 0.116 0.000 2.607 62 S HA -0.030 4.426 4.470 -0.022 0.000 0.224 62 S C 0.818 175.315 174.600 -0.172 0.000 0.969 62 S CA -0.198 57.963 58.200 -0.065 0.000 0.927 62 S CB -0.325 62.778 63.200 -0.162 0.000 0.772 62 S HN 0.603 nan 8.310 nan 0.000 0.533 63 W N 1.724 123.061 121.300 0.061 0.000 3.220 63 W HA 0.399 5.046 4.660 -0.022 0.000 0.328 63 W C -0.463 176.104 176.519 0.079 0.000 1.205 63 W CA -0.899 56.462 57.345 0.028 0.000 1.773 63 W CB 0.074 29.529 29.460 -0.008 0.000 1.086 63 W HN 0.115 nan 8.180 nan 0.000 0.622 64 D N 1.571 122.095 120.400 0.207 0.000 2.493 64 D HA 0.086 4.713 4.640 -0.022 0.000 0.240 64 D C 0.502 176.804 176.300 0.003 0.000 1.142 64 D CA 0.740 54.770 54.000 0.049 0.000 0.872 64 D CB 0.572 41.354 40.800 -0.030 0.000 1.173 64 D HN -0.303 nan 8.370 nan 0.000 0.467 65 R N 1.745 122.222 120.500 -0.038 0.000 2.744 65 R HA 0.322 4.649 4.340 -0.022 0.000 0.279 65 R C -0.820 175.414 176.300 -0.109 0.000 0.977 65 R CA -0.770 55.345 56.100 0.025 0.000 0.906 65 R CB 0.798 31.247 30.300 0.250 0.000 1.197 65 R HN 0.424 nan 8.270 nan 0.000 0.463 66 W N 1.151 122.492 121.300 0.068 0.000 2.287 66 W HA 0.573 5.230 4.660 -0.005 0.000 0.313 66 W C 0.331 176.884 176.519 0.055 0.000 1.267 66 W CA -0.054 57.320 57.345 0.048 0.000 1.201 66 W CB 1.312 30.786 29.460 0.023 0.000 1.196 66 W HN 0.575 nan 8.180 nan 0.000 0.536 67 A N 2.201 125.205 122.820 0.307 0.000 2.475 67 A HA 0.881 5.188 4.320 -0.022 0.000 0.301 67 A C -0.848 176.857 177.584 0.202 0.000 1.059 67 A CA -0.908 51.246 52.037 0.194 0.000 0.710 67 A CB 0.904 20.033 19.000 0.214 0.000 1.288 67 A HN 0.750 nan 8.150 nan 0.000 0.408 68 A N 0.164 123.008 122.820 0.040 0.000 2.351 68 A HA 0.473 4.780 4.320 -0.022 0.000 0.257 68 A C 0.931 178.677 177.584 0.269 0.000 1.087 68 A CA 0.380 52.472 52.037 0.091 0.000 0.798 68 A CB 0.040 19.014 19.000 -0.044 0.000 1.033 68 A HN 1.035 nan 8.150 nan 0.000 0.488 69 E N 0.469 120.892 120.200 0.372 0.000 2.147 69 E HA -0.290 4.046 4.350 -0.022 0.000 0.199 69 E C 0.792 177.626 176.600 0.390 0.000 1.005 69 E CA 2.157 58.861 56.400 0.508 0.000 0.810 69 E CB -0.138 29.846 29.700 0.473 0.000 0.736 69 E HN 0.823 nan 8.360 nan 0.000 0.460 70 D N -0.847 119.741 120.400 0.313 0.000 2.239 70 D HA -0.183 4.443 4.640 -0.022 0.000 0.202 70 D C 1.224 177.777 176.300 0.422 0.000 0.993 70 D CA 1.288 55.482 54.000 0.323 0.000 0.874 70 D CB -0.147 40.837 40.800 0.306 0.000 0.922 70 D HN 0.317 nan 8.370 nan 0.000 0.464 71 H N -1.349 117.856 119.070 0.224 0.000 2.551 71 H HA 0.332 4.876 4.556 -0.019 0.000 0.271 71 H C -0.487 175.029 175.328 0.313 0.000 0.984 71 H CA -0.156 56.074 56.048 0.302 0.000 1.164 71 H CB 0.444 30.351 29.762 0.242 0.000 1.437 71 H HN -0.085 nan 8.280 nan 0.000 0.550 72 V N 1.934 122.008 119.914 0.267 0.000 2.487 72 V HA 0.295 4.402 4.120 -0.022 0.000 0.298 72 V C -0.372 175.703 176.094 -0.033 0.000 1.028 72 V CA -0.741 61.506 62.300 -0.089 0.000 0.860 72 V CB 2.366 33.863 31.823 -0.543 0.000 0.991 72 V HN 0.084 nan 8.190 nan 0.000 0.427 73 L N 3.682 124.855 121.223 -0.084 0.000 2.334 73 L HA 0.636 4.962 4.340 -0.022 0.000 0.276 73 L C 0.244 177.150 176.870 0.061 0.000 1.014 73 L CA -0.900 53.987 54.840 0.077 0.000 0.815 73 L CB 2.016 44.084 42.059 0.016 0.000 1.268 73 L HN 0.592 nan 8.230 nan 0.000 0.428 74 R N 1.285 121.957 120.500 0.287 0.000 2.538 74 R HA -0.064 4.262 4.340 -0.022 0.000 0.282 74 R C 0.019 176.373 176.300 0.090 0.000 1.009 74 R CA -0.033 56.215 56.100 0.248 0.000 1.063 74 R CB 0.201 30.638 30.300 0.229 0.000 0.945 74 R HN 0.432 nan 8.270 nan 0.000 0.414 75 D N 2.902 123.338 120.400 0.060 0.000 2.489 75 D HA 0.022 4.648 4.640 -0.022 0.000 0.237 75 D C -0.984 175.331 176.300 0.026 0.000 1.212 75 D CA 0.590 54.602 54.000 0.020 0.000 1.058 75 D CB 0.108 40.914 40.800 0.011 0.000 1.098 75 D HN 0.399 nan 8.370 nan 0.000 0.509 76 T N 1.714 116.280 114.554 0.021 0.000 2.924 76 T HA 0.129 4.465 4.350 -0.022 0.000 0.291 76 T C 0.850 175.555 174.700 0.009 0.000 1.045 76 T CA -0.736 61.377 62.100 0.022 0.000 1.015 76 T CB 1.623 70.512 68.868 0.035 0.000 1.103 76 T HN 0.040 nan 8.240 nan 0.000 0.496 77 D N 1.082 121.487 120.400 0.009 0.000 2.133 77 D HA -0.092 4.534 4.640 -0.022 0.000 0.195 77 D C 1.838 178.138 176.300 0.001 0.000 0.997 77 D CA 1.226 55.228 54.000 0.003 0.000 0.840 77 D CB 0.299 41.102 40.800 0.004 0.000 0.947 77 D HN 0.467 nan 8.370 nan 0.000 0.452 78 E N 0.192 120.396 120.200 0.007 0.000 2.152 78 E HA -0.043 4.294 4.350 -0.022 0.000 0.192 78 E C 1.587 178.189 176.600 0.003 0.000 0.983 78 E CA 0.379 56.784 56.400 0.008 0.000 0.818 78 E CB -0.087 29.622 29.700 0.017 0.000 0.758 78 E HN 0.297 nan 8.360 nan 0.000 0.467 79 N N 0.443 119.143 118.700 -0.000 0.000 2.416 79 N HA -0.032 4.695 4.740 -0.022 0.000 0.177 79 N C 1.663 177.144 175.510 -0.047 0.000 1.036 79 N CA 0.348 53.387 53.050 -0.019 0.000 0.901 79 N CB 0.078 38.557 38.487 -0.014 0.000 0.976 79 N HN 0.036 nan 8.380 nan 0.000 0.444 80 R N 1.109 121.589 120.500 -0.034 0.000 2.075 80 R HA 0.150 4.476 4.340 -0.022 0.000 0.226 80 R C 2.054 178.330 176.300 -0.039 0.000 1.114 80 R CA 0.531 56.606 56.100 -0.041 0.000 0.972 80 R CB -0.357 29.928 30.300 -0.025 0.000 0.869 80 R HN 0.260 nan 8.270 nan 0.000 0.437 81 R N 0.653 121.138 120.500 -0.025 0.000 2.117 81 R HA -0.155 4.172 4.340 -0.022 0.000 0.243 81 R C 2.228 178.512 176.300 -0.026 0.000 1.143 81 R CA 1.322 57.410 56.100 -0.021 0.000 0.968 81 R CB -0.466 29.828 30.300 -0.010 0.000 0.863 81 R HN 0.072 nan 8.270 nan 0.000 0.444 82 L N 1.020 122.226 121.223 -0.029 0.000 2.156 82 L HA -0.118 4.209 4.340 -0.022 0.000 0.208 82 L C 2.368 179.201 176.870 -0.062 0.000 1.095 82 L CA 1.608 56.432 54.840 -0.027 0.000 0.770 82 L CB -0.484 41.571 42.059 -0.007 0.000 0.914 82 L HN 0.126 nan 8.230 nan 0.000 0.439 83 Q N -0.466 119.277 119.800 -0.093 0.000 2.061 83 Q HA -0.275 4.052 4.340 -0.022 0.000 0.204 83 Q C 2.370 178.310 176.000 -0.100 0.000 0.984 83 Q CA 2.043 57.768 55.803 -0.129 0.000 0.846 83 Q CB -0.038 28.621 28.738 -0.131 0.000 0.902 83 Q HN 0.463 nan 8.270 nan 0.000 0.421 84 R N 0.048 120.506 120.500 -0.069 0.000 2.092 84 R HA -0.094 4.233 4.340 -0.022 0.000 0.231 84 R C 2.315 178.586 176.300 -0.047 0.000 1.119 84 R CA 1.512 57.580 56.100 -0.055 0.000 0.970 84 R CB -0.053 30.224 30.300 -0.039 0.000 0.864 84 R HN 0.137 nan 8.270 nan 0.000 0.440 85 K N 0.626 121.002 120.400 -0.039 0.000 2.103 85 K HA -0.073 4.234 4.320 -0.022 0.000 0.204 85 K C 1.701 178.283 176.600 -0.029 0.000 1.052 85 K CA 1.055 57.326 56.287 -0.027 0.000 0.945 85 K CB 0.099 32.590 32.500 -0.015 0.000 0.722 85 K HN 0.136 nan 8.250 nan 0.000 0.443 86 L N 0.201 121.399 121.223 -0.041 0.000 2.240 86 L HA 0.025 4.352 4.340 -0.022 0.000 0.211 86 L C 2.512 179.344 176.870 -0.063 0.000 1.106 86 L CA 0.681 55.496 54.840 -0.041 0.000 0.793 86 L CB -0.333 41.702 42.059 -0.040 0.000 0.927 86 L HN 0.235 nan 8.230 nan 0.000 0.446 87 A N 0.206 122.978 122.820 -0.080 0.000 1.930 87 A HA -0.157 4.149 4.320 -0.022 0.000 0.217 87 A C 2.405 179.957 177.584 -0.054 0.000 1.175 87 A CA 1.173 53.159 52.037 -0.085 0.000 0.627 87 A CB -0.340 18.606 19.000 -0.090 0.000 0.815 87 A HN 0.276 nan 8.150 nan 0.000 0.443 88 R N -0.233 120.242 120.500 -0.041 0.000 2.090 88 R HA -0.056 4.271 4.340 -0.022 0.000 0.228 88 R C 2.092 178.378 176.300 -0.024 0.000 1.110 88 R CA 1.353 57.436 56.100 -0.029 0.000 0.973 88 R CB -0.253 30.033 30.300 -0.023 0.000 0.869 88 R HN 0.521 nan 8.270 nan 0.000 0.440 89 K N 0.526 120.911 120.400 -0.024 0.000 2.002 89 K HA -0.066 4.241 4.320 -0.022 0.000 0.209 89 K C 2.163 178.751 176.600 -0.019 0.000 1.048 89 K CA 1.421 57.697 56.287 -0.018 0.000 0.930 89 K CB -0.177 32.315 32.500 -0.014 0.000 0.714 89 K HN 0.092 nan 8.250 nan 0.000 0.438 90 A N 1.349 124.153 122.820 -0.027 0.000 1.972 90 A HA -0.132 4.174 4.320 -0.022 0.000 0.219 90 A C 2.370 179.942 177.584 -0.021 0.000 1.169 90 A CA 1.832 53.853 52.037 -0.027 0.000 0.635 90 A CB -0.751 18.223 19.000 -0.042 0.000 0.810 90 A HN 0.211 nan 8.150 nan 0.000 0.446 91 V N -2.191 117.710 119.914 -0.022 0.000 2.256 91 V HA 0.284 4.391 4.120 -0.022 0.000 0.240 91 V C 1.846 177.933 176.094 -0.012 0.000 1.036 91 V CA 0.243 62.533 62.300 -0.016 0.000 1.008 91 V CB -2.014 29.798 31.823 -0.017 0.000 0.648 91 V HN 0.641 nan 8.190 nan 0.000 0.453 92 A N 0.000 122.813 122.820 -0.012 0.000 2.254 92 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 92 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 92 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486