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 3fqt_1_B DATA FIRST_RESID 1 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.117 176.000 0.195 0.000 1.003 1 Q CA 0.000 55.922 55.803 0.198 0.000 1.022 1 Q CB 0.000 28.830 28.738 0.153 0.000 1.108 2 R N 0.758 121.413 120.500 0.259 0.000 2.562 2 R HA 0.593 4.902 4.340 -0.052 0.000 0.298 2 R C -0.245 176.171 176.300 0.193 0.000 0.961 2 R CA -0.697 55.520 56.100 0.194 0.000 0.881 2 R CB 2.209 32.610 30.300 0.170 0.000 1.159 2 R HN 0.256 nan 8.270 nan 0.000 0.450 3 T N 2.892 117.518 114.554 0.121 0.000 2.909 3 T HA 0.337 4.656 4.350 -0.052 0.000 0.289 3 T C -2.281 172.429 174.700 0.016 0.000 1.005 3 T CA -2.094 60.036 62.100 0.050 0.000 1.084 3 T CB 0.800 69.707 68.868 0.064 0.000 0.975 3 T HN 0.263 nan 8.240 nan 0.000 0.509 4 P HA 0.228 nan 4.420 nan 0.000 0.271 4 P C -0.632 176.678 177.300 0.017 0.000 1.216 4 P CA -0.171 62.908 63.100 -0.034 0.000 0.771 4 P CB 0.336 31.862 31.700 -0.289 0.000 0.864 5 K N 2.853 123.296 120.400 0.072 0.000 2.185 5 K HA 0.477 4.766 4.320 -0.052 0.000 0.271 5 K C 0.010 176.641 176.600 0.051 0.000 1.013 5 K CA -0.352 55.971 56.287 0.060 0.000 0.943 5 K CB 0.581 33.125 32.500 0.074 0.000 0.998 5 K HN 0.431 nan 8.250 nan 0.000 0.468 6 I N 2.247 122.857 120.570 0.066 0.000 2.499 6 I HA 0.182 4.321 4.170 -0.052 0.000 0.288 6 I C -0.677 175.534 176.117 0.157 0.000 1.048 6 I CA -0.691 60.663 61.300 0.091 0.000 1.062 6 I CB 2.040 40.071 38.000 0.052 0.000 1.238 6 I HN 0.394 nan 8.210 nan 0.000 0.426 7 Q N 4.924 124.880 119.800 0.259 0.000 2.330 7 Q HA 0.589 4.899 4.340 -0.052 0.000 0.269 7 Q C -1.289 174.992 176.000 0.470 0.000 1.022 7 Q CA -0.717 55.288 55.803 0.337 0.000 0.796 7 Q CB 3.696 32.629 28.738 0.325 0.000 1.271 7 Q HN 0.488 nan 8.270 nan 0.000 0.450 8 V N 4.806 124.972 119.914 0.419 0.000 2.448 8 V HA 0.761 4.850 4.120 -0.052 0.000 0.295 8 V C -1.817 174.615 176.094 0.563 0.000 1.025 8 V CA -0.235 62.277 62.300 0.355 0.000 0.859 8 V CB 0.837 32.805 31.823 0.243 0.000 0.988 8 V HN 0.760 nan 8.190 nan 0.000 0.431 9 Y N 2.409 122.843 120.300 0.224 0.000 2.677 9 Y HA 0.771 5.292 4.550 -0.049 0.000 0.334 9 Y C -0.507 175.437 175.900 0.074 0.000 1.196 9 Y CA -0.744 57.549 58.100 0.321 0.000 1.059 9 Y CB 0.671 39.264 38.460 0.221 0.000 1.315 9 Y HN 0.688 nan 8.280 nan 0.000 0.455 10 S N 1.078 116.982 115.700 0.341 0.000 2.616 10 S HA 0.423 4.862 4.470 -0.052 0.000 0.277 10 S C 0.805 175.515 174.600 0.183 0.000 1.234 10 S CA -0.498 57.784 58.200 0.138 0.000 1.028 10 S CB 2.093 65.515 63.200 0.370 0.000 0.988 10 S HN 1.027 nan 8.310 nan 0.000 0.522 11 R N 0.680 121.213 120.500 0.054 0.000 2.092 11 R HA -0.030 4.279 4.340 -0.052 0.000 0.231 11 R C 0.063 176.208 176.300 -0.259 0.000 1.119 11 R CA 1.046 57.060 56.100 -0.144 0.000 0.970 11 R CB -0.124 29.970 30.300 -0.343 0.000 0.864 11 R HN 0.786 nan 8.270 nan 0.000 0.440 12 H N -0.257 118.941 119.070 0.214 0.000 2.670 12 H HA 0.353 4.877 4.556 -0.054 0.000 0.361 12 H C -2.358 173.086 175.328 0.193 0.000 1.169 12 H CA -2.830 53.320 56.048 0.171 0.000 1.198 12 H CB 1.249 31.100 29.762 0.149 0.000 1.700 12 H HN 0.017 nan 8.280 nan 0.000 0.542 13 P HA 0.023 nan 4.420 nan 0.000 0.264 13 P C -0.601 176.841 177.300 0.236 0.000 1.183 13 P CA 0.099 63.335 63.100 0.227 0.000 0.763 13 P CB 0.390 32.183 31.700 0.155 0.000 0.807 14 A N 3.380 126.362 122.820 0.272 0.000 2.363 14 A HA 0.326 4.615 4.320 -0.052 0.000 0.270 14 A C -0.013 177.665 177.584 0.156 0.000 1.121 14 A CA -0.189 52.012 52.037 0.273 0.000 0.800 14 A CB 0.164 19.476 19.000 0.519 0.000 1.052 14 A HN 0.542 nan 8.150 nan 0.000 0.493 15 E N 2.039 122.294 120.200 0.092 0.000 2.246 15 E HA 0.177 4.496 4.350 -0.052 0.000 0.266 15 E C -1.081 175.534 176.600 0.024 0.000 0.880 15 E CA -1.045 55.386 56.400 0.052 0.000 0.762 15 E CB 1.368 31.083 29.700 0.026 0.000 1.180 15 E HN 0.689 nan 8.360 nan 0.000 0.416 16 N N 1.040 119.763 118.700 0.038 0.000 2.412 16 N HA 0.028 4.738 4.740 -0.052 0.000 0.258 16 N C 1.035 176.540 175.510 -0.008 0.000 1.236 16 N CA 1.429 54.496 53.050 0.028 0.000 0.882 16 N CB 0.953 39.468 38.487 0.046 0.000 1.066 16 N HN 0.926 nan 8.380 nan 0.000 0.465 17 G N 0.992 109.772 108.800 -0.034 0.000 2.179 17 G HA2 -0.300 3.629 3.960 -0.052 0.000 0.260 17 G HA3 -0.300 3.629 3.960 -0.052 0.000 0.260 17 G C 0.214 175.070 174.900 -0.073 0.000 0.977 17 G CA 0.346 45.419 45.100 -0.045 0.000 0.641 17 G HN 0.606 nan 8.290 nan 0.000 0.533 18 K N 0.971 121.313 120.400 -0.097 0.000 2.274 18 K HA 0.582 4.871 4.320 -0.052 0.000 0.262 18 K C 0.631 177.125 176.600 -0.177 0.000 0.961 18 K CA -0.080 56.144 56.287 -0.105 0.000 0.833 18 K CB 1.231 33.692 32.500 -0.065 0.000 1.102 18 K HN 0.165 nan 8.250 nan 0.000 0.436 19 S N 3.031 118.627 115.700 -0.173 0.000 2.558 19 S HA 0.034 4.473 4.470 -0.052 0.000 0.287 19 S C -0.199 174.262 174.600 -0.233 0.000 1.321 19 S CA 0.172 58.229 58.200 -0.239 0.000 1.048 19 S CB 0.208 63.294 63.200 -0.190 0.000 0.844 19 S HN 0.799 nan 8.310 nan 0.000 0.512 20 N N 0.879 119.374 118.700 -0.341 0.000 3.378 20 N HA 0.444 5.153 4.740 -0.052 0.000 0.294 20 N C -2.196 173.170 175.510 -0.239 0.000 1.544 20 N CA -0.509 52.479 53.050 -0.103 0.000 0.872 20 N CB 0.555 38.986 38.487 -0.095 0.000 1.670 20 N HN 0.498 nan 8.380 nan 0.000 0.551 21 F N 0.957 121.065 119.950 0.263 0.000 2.547 21 F HA 0.503 5.004 4.527 -0.043 0.000 0.316 21 F C -0.101 175.630 175.800 -0.115 0.000 1.121 21 F CA -0.716 57.367 58.000 0.138 0.000 0.911 21 F CB 1.517 40.530 39.000 0.022 0.000 1.179 21 F HN 0.212 nan 8.300 nan 0.000 0.443 22 L N 4.763 125.754 121.223 -0.387 0.000 2.264 22 L HA 0.523 4.832 4.340 -0.052 0.000 0.289 22 L C -0.849 175.746 176.870 -0.458 0.000 1.044 22 L CA -0.109 54.152 54.840 -0.965 0.000 0.807 22 L CB 0.158 41.276 42.059 -1.569 0.000 1.192 22 L HN 0.458 nan 8.230 nan 0.000 0.425 23 N N 3.735 122.110 118.700 -0.542 0.000 2.362 23 N HA 0.405 5.114 4.740 -0.052 0.000 0.298 23 N C -1.398 173.886 175.510 -0.376 0.000 1.048 23 N CA -0.329 52.435 53.050 -0.476 0.000 0.858 23 N CB 1.867 39.767 38.487 -0.978 0.000 1.218 23 N HN 0.613 nan 8.380 nan 0.000 0.488 24 c N 3.649 122.219 118.600 -0.050 0.000 2.316 24 c HA 0.437 4.976 4.570 -0.052 0.000 0.324 24 c C -1.046 173.234 174.090 0.317 0.000 1.226 24 c CA -0.756 55.636 56.329 0.105 0.000 1.450 24 c CB -1.235 41.310 42.510 0.059 0.000 2.123 24 c HN 0.675 nan 8.230 nan 0.000 0.454 25 Y N 6.845 127.312 120.300 0.279 0.000 2.353 25 Y HA 0.581 5.099 4.550 -0.054 0.000 0.340 25 Y C -0.100 175.976 175.900 0.293 0.000 0.972 25 Y CA -0.612 57.693 58.100 0.342 0.000 1.157 25 Y CB 1.194 39.912 38.460 0.430 0.000 1.157 25 Y HN 0.676 nan 8.280 nan 0.000 0.495 26 V N 3.614 123.518 119.914 -0.018 0.000 2.513 26 V HA 0.951 5.040 4.120 -0.052 0.000 0.299 26 V C -0.468 175.643 176.094 0.027 0.000 1.035 26 V CA -0.206 62.087 62.300 -0.011 0.000 0.889 26 V CB 0.929 32.730 31.823 -0.036 0.000 0.988 26 V HN 0.849 nan 8.190 nan 0.000 0.440 27 S N 1.702 117.467 115.700 0.109 0.000 2.656 27 S HA 0.834 5.273 4.470 -0.052 0.000 0.273 27 S C 0.632 175.367 174.600 0.225 0.000 1.168 27 S CA 0.062 58.329 58.200 0.112 0.000 0.817 27 S CB 1.138 64.234 63.200 -0.173 0.000 1.146 27 S HN 2.659 nan 8.310 nan 0.000 0.475 28 G N 0.266 109.132 108.800 0.109 0.000 2.153 28 G HA2 -0.192 3.737 3.960 -0.052 0.000 0.252 28 G HA3 -0.192 3.737 3.960 -0.052 0.000 0.252 28 G C -0.206 174.784 174.900 0.151 0.000 0.994 28 G CA 0.741 45.902 45.100 0.101 0.000 0.698 28 G HN 1.695 nan 8.290 nan 0.000 0.521 29 F N -0.984 119.022 119.950 0.093 0.000 2.483 29 F HA 0.919 5.416 4.527 -0.050 0.000 0.329 29 F C 0.020 176.008 175.800 0.313 0.000 1.064 29 F CA -1.882 56.154 58.000 0.061 0.000 0.986 29 F CB 1.526 40.388 39.000 -0.230 0.000 1.218 29 F HN 0.188 nan 8.300 nan 0.000 0.484 30 H N 0.949 120.285 119.070 0.443 0.000 3.129 30 H HA 0.317 4.842 4.556 -0.051 0.000 0.342 30 H C -3.064 172.564 175.328 0.500 0.000 1.092 30 H CA -1.444 54.892 56.048 0.480 0.000 1.310 30 H CB 2.920 32.831 29.762 0.250 0.000 1.932 30 H HN 0.458 nan 8.280 nan 0.000 0.507 31 P HA 0.074 nan 4.420 nan 0.000 0.289 31 P C 0.751 178.125 177.300 0.123 0.000 1.299 31 P CA -0.102 63.053 63.100 0.091 0.000 0.766 31 P CB 0.723 32.461 31.700 0.064 0.000 1.226 32 S N -2.582 112.895 115.700 -0.371 0.000 2.461 32 S HA -0.031 4.408 4.470 -0.052 0.000 0.228 32 S C 0.485 175.064 174.600 -0.035 0.000 1.005 32 S CA 0.370 58.234 58.200 -0.559 0.000 0.942 32 S CB -0.982 61.360 63.200 -1.430 0.000 0.776 32 S HN 0.306 nan 8.310 nan 0.000 0.514 33 D N 1.699 122.067 120.400 -0.053 0.000 2.450 33 D HA 0.436 5.045 4.640 -0.052 0.000 0.247 33 D C -0.456 175.858 176.300 0.023 0.000 1.162 33 D CA 0.574 54.552 54.000 -0.037 0.000 0.879 33 D CB 0.621 41.375 40.800 -0.076 0.000 1.163 33 D HN 0.427 nan 8.370 nan 0.000 0.472 34 I N 0.972 121.533 120.570 -0.014 0.000 2.841 34 I HA 0.170 4.309 4.170 -0.052 0.000 0.298 34 I C -1.272 174.779 176.117 -0.110 0.000 1.304 34 I CA -0.714 60.545 61.300 -0.069 0.000 1.019 34 I CB 1.895 39.728 38.000 -0.279 0.000 1.282 34 I HN 0.133 nan 8.210 nan 0.000 0.432 35 E N 5.724 125.837 120.200 -0.146 0.000 2.165 35 E HA 0.567 4.886 4.350 -0.052 0.000 0.266 35 E C -1.479 174.949 176.600 -0.285 0.000 0.889 35 E CA -0.708 55.593 56.400 -0.165 0.000 0.756 35 E CB 2.660 32.294 29.700 -0.111 0.000 1.131 35 E HN 0.229 nan 8.360 nan 0.000 0.411 36 V N 3.460 123.099 119.914 -0.458 0.000 2.531 36 V HA 0.321 4.410 4.120 -0.052 0.000 0.301 36 V C -0.654 175.165 176.094 -0.459 0.000 1.034 36 V CA -0.860 61.050 62.300 -0.651 0.000 0.865 36 V CB 1.880 32.855 31.823 -1.414 0.000 0.995 36 V HN 0.681 nan 8.190 nan 0.000 0.424 37 D N 3.874 124.115 120.400 -0.265 0.000 2.457 37 D HA 0.601 5.210 4.640 -0.052 0.000 0.240 37 D C -0.705 175.532 176.300 -0.105 0.000 1.041 37 D CA -0.335 53.579 54.000 -0.143 0.000 0.861 37 D CB 2.912 43.661 40.800 -0.085 0.000 1.394 37 D HN 0.295 nan 8.370 nan 0.000 0.473 38 L N 1.597 122.788 121.223 -0.055 0.000 2.307 38 L HA 0.507 4.816 4.340 -0.052 0.000 0.282 38 L C -0.249 176.625 176.870 0.007 0.000 1.051 38 L CA -0.708 54.115 54.840 -0.028 0.000 0.804 38 L CB 1.072 43.110 42.059 -0.036 0.000 1.197 38 L HN 0.111 nan 8.230 nan 0.000 0.431 39 L N 3.274 124.517 121.223 0.033 0.000 2.362 39 L HA 0.565 4.874 4.340 -0.052 0.000 0.271 39 L C -0.420 176.469 176.870 0.032 0.000 1.002 39 L CA -0.698 54.157 54.840 0.025 0.000 0.818 39 L CB 2.170 44.231 42.059 0.004 0.000 1.298 39 L HN 0.526 nan 8.230 nan 0.000 0.420 40 K N 3.110 123.488 120.400 -0.037 0.000 2.450 40 K HA 0.288 4.577 4.320 -0.052 0.000 0.257 40 K C -0.433 176.055 176.600 -0.186 0.000 0.953 40 K CA -0.484 55.664 56.287 -0.233 0.000 0.844 40 K CB 0.734 33.160 32.500 -0.123 0.000 1.103 40 K HN 0.655 nan 8.250 nan 0.000 0.429 41 N N 3.309 121.875 118.700 -0.224 0.000 2.716 41 N HA -0.226 4.483 4.740 -0.052 0.000 0.250 41 N C 0.566 176.036 175.510 -0.066 0.000 1.033 41 N CA 1.529 54.506 53.050 -0.121 0.000 0.727 41 N CB -1.259 37.165 38.487 -0.105 0.000 0.950 41 N HN 1.120 nan 8.380 nan 0.000 0.541 42 G N -1.509 107.259 108.800 -0.053 0.000 2.205 42 G HA2 -0.319 3.610 3.960 -0.052 0.000 0.261 42 G HA3 -0.319 3.610 3.960 -0.052 0.000 0.261 42 G C -0.230 174.655 174.900 -0.025 0.000 0.980 42 G CA 0.621 45.703 45.100 -0.029 0.000 0.632 42 G HN 0.457 nan 8.290 nan 0.000 0.533 43 E N 0.437 120.619 120.200 -0.029 0.000 2.191 43 E HA 0.400 4.719 4.350 -0.052 0.000 0.278 43 E C 0.513 177.107 176.600 -0.010 0.000 0.972 43 E CA -0.928 55.462 56.400 -0.018 0.000 0.804 43 E CB 1.419 31.109 29.700 -0.017 0.000 1.110 43 E HN 0.449 nan 8.360 nan 0.000 0.394 44 R N 2.924 123.420 120.500 -0.008 0.000 2.502 44 R HA 0.076 4.385 4.340 -0.052 0.000 0.292 44 R C -0.003 176.302 176.300 0.008 0.000 0.998 44 R CA -0.003 56.095 56.100 -0.004 0.000 1.056 44 R CB 0.118 30.412 30.300 -0.009 0.000 0.939 44 R HN 0.469 nan 8.270 nan 0.000 0.411 45 I N 4.634 125.214 120.570 0.018 0.000 2.474 45 I HA -0.017 4.122 4.170 -0.052 0.000 0.287 45 I C 1.299 177.427 176.117 0.017 0.000 1.048 45 I CA -0.256 61.062 61.300 0.029 0.000 1.383 45 I CB 1.496 39.525 38.000 0.048 0.000 1.412 45 I HN 0.711 nan 8.210 nan 0.000 0.531 46 E N 4.465 124.675 120.200 0.016 0.000 2.060 46 E HA -0.035 4.284 4.350 -0.052 0.000 0.189 46 E C 0.538 177.141 176.600 0.005 0.000 0.974 46 E CA 1.046 57.452 56.400 0.010 0.000 0.808 46 E CB 0.082 29.787 29.700 0.009 0.000 0.768 46 E HN 0.454 nan 8.360 nan 0.000 0.453 47 K N 1.901 122.302 120.400 0.001 0.000 2.758 47 K HA 0.225 4.514 4.320 -0.052 0.000 0.250 47 K C -0.741 175.837 176.600 -0.037 0.000 1.268 47 K CA -0.139 56.140 56.287 -0.013 0.000 1.228 47 K CB 0.449 32.945 32.500 -0.006 0.000 1.715 47 K HN -0.126 nan 8.250 nan 0.000 0.334 48 V N 1.814 121.708 119.914 -0.035 0.000 2.439 48 V HA 0.171 4.260 4.120 -0.052 0.000 0.282 48 V C 0.278 176.289 176.094 -0.138 0.000 1.039 48 V CA -0.498 61.763 62.300 -0.065 0.000 0.913 48 V CB 1.390 33.230 31.823 0.027 0.000 0.983 48 V HN 0.447 nan 8.190 nan 0.000 0.460 49 E N 2.834 122.795 120.200 -0.399 0.000 2.264 49 E HA 0.710 5.029 4.350 -0.052 0.000 0.260 49 E C -1.216 174.980 176.600 -0.672 0.000 0.961 49 E CA -0.783 55.277 56.400 -0.566 0.000 0.834 49 E CB 2.095 31.381 29.700 -0.690 0.000 1.230 49 E HN 0.972 nan 8.360 nan 0.000 0.412 50 H N -2.400 116.380 119.070 -0.484 0.000 2.980 50 H HA 0.460 4.985 4.556 -0.053 0.000 0.367 50 H C -0.744 174.526 175.328 -0.095 0.000 1.206 50 H CA -1.083 54.697 56.048 -0.447 0.000 1.126 50 H CB 0.798 29.908 29.762 -1.087 0.000 1.838 50 H HN 0.426 nan 8.280 nan 0.000 0.552 51 S N 0.457 116.274 115.700 0.195 0.000 2.608 51 S HA 0.119 4.558 4.470 -0.052 0.000 0.261 51 S C -0.283 174.426 174.600 0.182 0.000 1.314 51 S CA -0.706 57.604 58.200 0.182 0.000 0.992 51 S CB 0.371 63.697 63.200 0.210 0.000 0.935 51 S HN 0.676 nan 8.310 nan 0.000 0.564 52 D N 0.932 121.397 120.400 0.108 0.000 2.351 52 D HA 0.207 4.816 4.640 -0.052 0.000 0.251 52 D C 0.117 176.452 176.300 0.058 0.000 1.137 52 D CA -0.339 53.713 54.000 0.087 0.000 0.879 52 D CB 0.664 41.491 40.800 0.046 0.000 1.181 52 D HN 0.496 nan 8.370 nan 0.000 0.448 53 L N 2.329 123.583 121.223 0.052 0.000 2.640 53 L HA -0.024 4.285 4.340 -0.052 0.000 0.280 53 L C 0.284 177.137 176.870 -0.029 0.000 1.229 53 L CA 1.164 56.010 54.840 0.010 0.000 0.919 53 L CB 0.150 42.214 42.059 0.008 0.000 1.168 53 L HN 0.288 nan 8.230 nan 0.000 0.496 54 S N 3.435 119.002 115.700 -0.222 0.000 2.794 54 S HA 0.897 5.336 4.470 -0.052 0.000 0.299 54 S C -1.218 173.123 174.600 -0.431 0.000 1.179 54 S CA -0.337 57.637 58.200 -0.378 0.000 0.838 54 S CB 0.930 63.835 63.200 -0.491 0.000 1.206 54 S HN 0.569 nan 8.310 nan 0.000 0.523 55 F N -0.747 119.009 119.950 -0.323 0.000 2.668 55 F HA 0.813 5.308 4.527 -0.052 0.000 0.309 55 F C -0.338 175.488 175.800 0.043 0.000 1.117 55 F CA -0.925 56.952 58.000 -0.205 0.000 0.951 55 F CB 0.832 39.628 39.000 -0.340 0.000 1.323 55 F HN 0.379 nan 8.300 nan 0.000 0.451 56 S N 0.537 116.408 115.700 0.285 0.000 2.713 56 S HA 0.269 4.708 4.470 -0.052 0.000 0.277 56 S C 1.081 175.658 174.600 -0.038 0.000 1.168 56 S CA -0.610 57.667 58.200 0.129 0.000 0.994 56 S CB 1.376 64.633 63.200 0.095 0.000 1.054 56 S HN 0.857 nan 8.310 nan 0.000 0.555 57 K N 1.011 121.328 120.400 -0.138 0.000 2.160 57 K HA -0.205 4.084 4.320 -0.052 0.000 0.206 57 K C 0.797 177.118 176.600 -0.466 0.000 1.047 57 K CA 1.990 58.099 56.287 -0.296 0.000 0.930 57 K CB -0.316 32.073 32.500 -0.186 0.000 0.720 57 K HN 0.688 nan 8.250 nan 0.000 0.450 58 D N -1.881 118.360 120.400 -0.265 0.000 2.319 58 D HA -0.108 4.501 4.640 -0.052 0.000 0.230 58 D C -0.177 176.065 176.300 -0.096 0.000 1.094 58 D CA 0.079 53.964 54.000 -0.191 0.000 0.856 58 D CB -0.582 40.187 40.800 -0.052 0.000 0.915 58 D HN 0.526 nan 8.370 nan 0.000 0.517 59 W N 0.006 121.257 121.300 -0.082 0.000 1.628 59 W HA -0.300 4.329 4.660 -0.052 0.000 0.245 59 W C 0.474 176.756 176.519 -0.394 0.000 0.995 59 W CA 0.505 57.675 57.345 -0.291 0.000 0.424 59 W CB -2.375 26.872 29.460 -0.356 0.000 2.004 59 W HN 0.205 nan 8.180 nan 0.000 1.271 60 S N 0.934 116.603 115.700 -0.052 0.000 2.562 60 S HA 0.501 4.940 4.470 -0.052 0.000 0.281 60 S C -0.154 174.287 174.600 -0.264 0.000 1.333 60 S CA -0.501 57.629 58.200 -0.117 0.000 1.052 60 S CB 0.655 63.854 63.200 -0.002 0.000 0.884 60 S HN 0.072 nan 8.310 nan 0.000 0.506 61 F N 1.900 121.657 119.950 -0.322 0.000 2.370 61 F HA 0.546 5.042 4.527 -0.052 0.000 0.324 61 F C 0.307 175.767 175.800 -0.566 0.000 1.116 61 F CA -0.614 57.054 58.000 -0.553 0.000 1.123 61 F CB 0.720 39.159 39.000 -0.934 0.000 1.238 61 F HN 0.754 nan 8.300 nan 0.000 0.536 62 Y N -0.410 119.861 120.300 -0.048 0.000 2.562 62 Y HA 0.852 5.370 4.550 -0.053 0.000 0.345 62 Y C -1.968 174.054 175.900 0.205 0.000 1.045 62 Y CA -1.743 56.377 58.100 0.033 0.000 1.028 62 Y CB 1.266 39.715 38.460 -0.018 0.000 1.297 62 Y HN 0.453 nan 8.280 nan 0.000 0.463 63 L N 3.433 124.914 121.223 0.430 0.000 2.434 63 L HA 0.529 4.838 4.340 -0.052 0.000 0.260 63 L C -1.667 175.488 176.870 0.476 0.000 0.983 63 L CA -1.083 53.988 54.840 0.384 0.000 0.820 63 L CB 2.609 44.863 42.059 0.325 0.000 1.361 63 L HN 0.746 nan 8.230 nan 0.000 0.410 64 L N 2.004 123.494 121.223 0.445 0.000 2.305 64 L HA 0.557 4.866 4.340 -0.052 0.000 0.284 64 L C -1.393 175.691 176.870 0.357 0.000 1.013 64 L CA 0.061 55.196 54.840 0.492 0.000 0.819 64 L CB 0.944 43.257 42.059 0.423 0.000 1.227 64 L HN 0.268 nan 8.230 nan 0.000 0.417 65 Y N 5.341 125.812 120.300 0.285 0.000 2.361 65 Y HA 0.637 5.156 4.550 -0.053 0.000 0.332 65 Y C -0.611 175.395 175.900 0.177 0.000 1.101 65 Y CA -0.150 58.057 58.100 0.177 0.000 1.137 65 Y CB 1.482 39.981 38.460 0.065 0.000 1.207 65 Y HN 0.599 nan 8.280 nan 0.000 0.463 66 Y N -0.992 119.379 120.300 0.118 0.000 2.581 66 Y HA 0.771 5.289 4.550 -0.053 0.000 0.337 66 Y C -0.931 174.993 175.900 0.041 0.000 1.108 66 Y CA -1.249 56.865 58.100 0.025 0.000 1.033 66 Y CB 1.791 40.257 38.460 0.009 0.000 1.318 66 Y HN 0.556 nan 8.280 nan 0.000 0.459 67 T N 0.585 115.221 114.554 0.136 0.000 2.840 67 T HA 0.309 4.628 4.350 -0.052 0.000 0.317 67 T C -1.546 173.214 174.700 0.101 0.000 1.401 67 T CA -0.736 61.415 62.100 0.086 0.000 1.028 67 T CB 1.605 70.466 68.868 -0.011 0.000 1.317 67 T HN 0.817 nan 8.240 nan 0.000 0.495 68 E N 1.513 121.739 120.200 0.043 0.000 2.398 68 E HA 0.513 4.832 4.350 -0.052 0.000 0.263 68 E C -0.690 175.906 176.600 -0.005 0.000 1.046 68 E CA -0.063 56.240 56.400 -0.163 0.000 0.908 68 E CB 0.568 30.126 29.700 -0.236 0.000 0.963 68 E HN 0.440 nan 8.360 nan 0.000 0.431 69 F N -1.564 118.163 119.950 -0.372 0.000 2.773 69 F HA 0.446 4.927 4.527 -0.076 0.000 0.314 69 F C -1.471 174.130 175.800 -0.332 0.000 1.160 69 F CA -1.137 56.653 58.000 -0.350 0.000 0.920 69 F CB 1.176 39.834 39.000 -0.572 0.000 1.323 69 F HN 0.103 nan 8.300 nan 0.000 0.457 70 T N 3.221 117.373 114.554 -0.670 0.000 2.892 70 T HA 0.498 4.817 4.350 -0.052 0.000 0.311 70 T C -2.940 171.394 174.700 -0.610 0.000 1.033 70 T CA -1.167 60.538 62.100 -0.659 0.000 0.991 70 T CB 1.368 70.081 68.868 -0.259 0.000 0.981 70 T HN 0.383 nan 8.240 nan 0.000 0.457 71 P HA 0.226 nan 4.420 nan 0.000 0.266 71 P C -0.010 177.321 177.300 0.051 0.000 1.195 71 P CA 0.003 63.002 63.100 -0.168 0.000 0.768 71 P CB 0.443 32.163 31.700 0.035 0.000 0.838 72 T N -2.177 112.507 114.554 0.217 0.000 2.812 72 T HA 0.331 4.650 4.350 -0.052 0.000 0.294 72 T C 0.822 175.615 174.700 0.155 0.000 1.159 72 T CA -0.726 61.460 62.100 0.143 0.000 1.008 72 T CB 1.364 70.304 68.868 0.121 0.000 1.289 72 T HN 0.252 nan 8.240 nan 0.000 0.514 73 E N 0.292 120.549 120.200 0.096 0.000 2.106 73 E HA -0.033 4.286 4.350 -0.052 0.000 0.192 73 E C 2.445 179.092 176.600 0.078 0.000 0.984 73 E CA 1.410 57.857 56.400 0.078 0.000 0.806 73 E CB -0.205 29.524 29.700 0.048 0.000 0.750 73 E HN 0.767 nan 8.360 nan 0.000 0.458 74 K N 1.230 121.674 120.400 0.073 0.000 2.211 74 K HA -0.007 4.282 4.320 -0.052 0.000 0.201 74 K C 0.713 177.342 176.600 0.048 0.000 1.052 74 K CA 0.834 57.152 56.287 0.051 0.000 0.973 74 K CB -0.108 32.412 32.500 0.034 0.000 0.766 74 K HN -0.000 nan 8.250 nan 0.000 0.466 75 D N 0.875 121.321 120.400 0.078 0.000 2.256 75 D HA 0.146 4.755 4.640 -0.052 0.000 0.250 75 D C -0.799 175.504 176.300 0.005 0.000 1.093 75 D CA -0.088 53.906 54.000 -0.009 0.000 0.882 75 D CB 1.533 42.318 40.800 -0.024 0.000 1.185 75 D HN 0.558 nan 8.370 nan 0.000 0.437 76 E N 2.198 122.319 120.200 -0.132 0.000 2.175 76 E HA 0.259 4.578 4.350 -0.052 0.000 0.278 76 E C -1.316 175.162 176.600 -0.203 0.000 0.969 76 E CA -0.566 55.820 56.400 -0.024 0.000 0.796 76 E CB 0.734 30.437 29.700 0.005 0.000 1.104 76 E HN 0.298 nan 8.360 nan 0.000 0.395 77 Y N 1.816 122.278 120.300 0.270 0.000 2.509 77 Y HA 0.743 5.318 4.550 0.042 0.000 0.341 77 Y C 0.209 176.218 175.900 0.182 0.000 1.038 77 Y CA -0.474 57.742 58.100 0.192 0.000 1.089 77 Y CB 2.382 40.930 38.460 0.147 0.000 1.241 77 Y HN 0.672 nan 8.280 nan 0.000 0.468 78 A N 0.471 123.428 122.820 0.227 0.000 2.599 78 A HA 0.655 4.944 4.320 -0.052 0.000 0.290 78 A C -1.910 175.719 177.584 0.075 0.000 1.101 78 A CA -0.740 51.386 52.037 0.150 0.000 0.674 78 A CB 1.028 20.085 19.000 0.095 0.000 1.277 78 A HN 0.817 nan 8.150 nan 0.000 0.419 79 c N 0.542 119.173 118.600 0.051 0.000 2.417 79 c HA 0.871 5.410 4.570 -0.052 0.000 0.324 79 c C -0.050 174.026 174.090 -0.023 0.000 1.240 79 c CA -0.440 55.886 56.329 -0.005 0.000 1.632 79 c CB 0.718 43.229 42.510 0.001 0.000 2.241 79 c HN 0.901 nan 8.230 nan 0.000 0.499 80 R N 4.474 124.936 120.500 -0.064 0.000 2.439 80 R HA 0.762 5.071 4.340 -0.052 0.000 0.310 80 R C -1.885 174.345 176.300 -0.118 0.000 0.955 80 R CA -0.328 55.731 56.100 -0.068 0.000 0.853 80 R CB 1.435 31.702 30.300 -0.055 0.000 1.171 80 R HN 0.637 nan 8.270 nan 0.000 0.449 81 V N 4.413 124.262 119.914 -0.108 0.000 2.540 81 V HA 0.413 4.502 4.120 -0.052 0.000 0.302 81 V C -0.649 175.384 176.094 -0.101 0.000 1.035 81 V CA -0.932 61.279 62.300 -0.147 0.000 0.873 81 V CB 1.803 33.529 31.823 -0.161 0.000 0.992 81 V HN 0.729 nan 8.190 nan 0.000 0.428 82 N N 2.442 121.080 118.700 -0.103 0.000 2.272 82 N HA 0.571 5.280 4.740 -0.052 0.000 0.305 82 N C -1.300 174.205 175.510 -0.007 0.000 1.103 82 N CA -0.425 52.596 53.050 -0.050 0.000 0.791 82 N CB 1.891 40.347 38.487 -0.053 0.000 1.356 82 N HN 0.913 nan 8.380 nan 0.000 0.486 83 H N 1.122 120.130 119.070 -0.103 0.000 3.014 83 H HA 0.159 4.684 4.556 -0.052 0.000 0.337 83 H C -0.106 175.198 175.328 -0.039 0.000 1.320 83 H CA -0.473 55.519 56.048 -0.093 0.000 1.128 83 H CB 1.549 31.240 29.762 -0.119 0.000 1.862 83 H HN 0.261 nan 8.280 nan 0.000 0.536 84 V N 2.619 122.217 119.914 -0.526 0.000 2.594 84 V HA -0.198 3.891 4.120 -0.052 0.000 0.253 84 V C 2.115 178.176 176.094 -0.055 0.000 1.069 84 V CA 3.007 65.155 62.300 -0.253 0.000 1.082 84 V CB -0.651 31.008 31.823 -0.275 0.000 0.680 84 V HN 0.890 nan 8.190 nan 0.000 0.469 85 T N -2.046 112.578 114.554 0.117 0.000 3.085 85 T HA 0.137 4.456 4.350 -0.052 0.000 0.263 85 T C 0.577 175.348 174.700 0.117 0.000 1.127 85 T CA 0.289 62.499 62.100 0.184 0.000 1.103 85 T CB -0.388 68.663 68.868 0.305 0.000 0.921 85 T HN 0.371 nan 8.240 nan 0.000 0.510 86 L N 2.315 123.596 121.223 0.096 0.000 2.296 86 L HA 0.398 4.708 4.340 -0.052 0.000 0.286 86 L C 1.489 178.373 176.870 0.024 0.000 1.023 86 L CA -0.727 54.145 54.840 0.054 0.000 0.812 86 L CB 1.813 43.899 42.059 0.046 0.000 1.223 86 L HN 0.168 nan 8.230 nan 0.000 0.421 87 S N 1.567 117.278 115.700 0.018 0.000 2.453 87 S HA -0.061 4.378 4.470 -0.052 0.000 0.231 87 S C 0.408 175.009 174.600 0.002 0.000 1.005 87 S CA 0.210 58.415 58.200 0.008 0.000 0.949 87 S CB -0.167 63.039 63.200 0.009 0.000 0.774 87 S HN 0.756 nan 8.310 nan 0.000 0.510 88 Q N -0.588 119.213 119.800 0.002 0.000 2.534 88 Q HA 0.612 4.921 4.340 -0.052 0.000 0.290 88 Q C -3.544 172.451 176.000 -0.007 0.000 0.991 88 Q CA -2.532 53.268 55.803 -0.005 0.000 0.783 88 Q CB 0.493 29.229 28.738 -0.004 0.000 1.470 88 Q HN -0.091 nan 8.270 nan 0.000 0.406 89 P HA 0.001 nan 4.420 nan 0.000 0.266 89 P C -1.289 176.000 177.300 -0.018 0.000 1.195 89 P CA 0.029 63.115 63.100 -0.023 0.000 0.768 89 P CB 0.457 32.139 31.700 -0.029 0.000 0.838 90 K N 3.624 124.010 120.400 -0.023 0.000 2.213 90 K HA 0.445 4.735 4.320 -0.052 0.000 0.270 90 K C -0.838 175.753 176.600 -0.015 0.000 1.002 90 K CA -0.492 55.786 56.287 -0.014 0.000 0.868 90 K CB 0.404 32.896 32.500 -0.013 0.000 1.093 90 K HN 0.395 nan 8.250 nan 0.000 0.454 91 I N 4.865 125.434 120.570 -0.002 0.000 2.362 91 I HA 0.241 4.380 4.170 -0.052 0.000 0.289 91 I C -0.836 175.296 176.117 0.025 0.000 0.994 91 I CA -1.163 60.142 61.300 0.007 0.000 1.158 91 I CB 1.923 39.928 38.000 0.008 0.000 1.315 91 I HN 0.286 nan 8.210 nan 0.000 0.451 92 V N 6.741 126.678 119.914 0.040 0.000 2.409 92 V HA 0.305 4.394 4.120 -0.052 0.000 0.291 92 V C 0.092 176.246 176.094 0.100 0.000 1.020 92 V CA -0.970 61.369 62.300 0.066 0.000 0.848 92 V CB 1.585 33.454 31.823 0.076 0.000 0.990 92 V HN 0.635 nan 8.190 nan 0.000 0.430 93 K N 3.248 123.710 120.400 0.103 0.000 2.270 93 K HA 0.156 4.445 4.320 -0.052 0.000 0.276 93 K C -0.436 176.292 176.600 0.214 0.000 1.023 93 K CA -0.406 55.967 56.287 0.144 0.000 0.955 93 K CB 1.037 33.595 32.500 0.097 0.000 0.975 93 K HN 0.684 nan 8.250 nan 0.000 0.471 94 W N 4.230 125.589 121.300 0.099 0.000 2.308 94 W HA -0.003 4.614 4.660 -0.071 0.000 0.324 94 W C -0.393 176.202 176.519 0.127 0.000 1.387 94 W CA 0.139 57.553 57.345 0.115 0.000 1.250 94 W CB 0.342 29.880 29.460 0.130 0.000 1.257 94 W HN 0.434 nan 8.180 nan 0.000 0.554 95 D N 5.908 126.026 120.400 -0.471 0.000 2.481 95 D HA 0.144 4.753 4.640 -0.052 0.000 0.246 95 D C 1.291 177.092 176.300 -0.832 0.000 1.109 95 D CA -0.590 53.067 54.000 -0.573 0.000 0.845 95 D CB 1.223 41.895 40.800 -0.213 0.000 1.160 95 D HN 0.675 nan 8.370 nan 0.000 0.534 96 R N 2.312 122.179 120.500 -1.054 0.000 2.293 96 R HA -0.046 4.264 4.340 -0.052 0.000 0.219 96 R C -0.244 175.954 176.300 -0.169 0.000 1.091 96 R CA 0.846 56.557 56.100 -0.648 0.000 1.004 96 R CB 0.092 30.096 30.300 -0.493 0.000 0.865 96 R HN 0.169 nan 8.270 nan 0.000 0.469 97 D N 0.195 120.494 120.400 -0.168 0.000 2.339 97 D HA 0.172 4.781 4.640 -0.052 0.000 0.217 97 D C 0.502 176.789 176.300 -0.022 0.000 1.050 97 D CA 0.566 54.529 54.000 -0.062 0.000 0.856 97 D CB 0.317 41.079 40.800 -0.064 0.000 0.922 97 D HN 0.305 nan 8.370 nan 0.000 0.518 98 M N 0.000 119.593 119.600 -0.011 0.000 2.572 98 M HA 0.000 4.449 4.480 -0.052 0.000 0.227 98 M CA 0.000 55.320 55.300 0.033 0.000 0.988 98 M CB 0.000 32.613 32.600 0.021 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411