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 1fwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N 6.469 127.031 120.570 -0.013 0.000 2.439 2 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 2 I C -2.177 173.933 176.117 -0.012 0.000 1.021 2 I CA -1.720 59.570 61.300 -0.017 0.000 1.091 2 I CB 2.549 40.534 38.000 -0.025 0.000 1.242 2 I HN 0.429 nan 8.210 nan 0.000 0.439 3 P HA 0.030 nan 4.420 nan 0.000 0.262 3 P C 0.811 178.108 177.300 -0.005 0.000 1.182 3 P CA 0.672 63.770 63.100 -0.004 0.000 0.761 3 P CB 0.471 32.167 31.700 -0.006 0.000 0.795 4 G N 1.919 110.729 108.800 0.017 0.000 2.203 4 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 4 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 4 G C 0.187 175.109 174.900 0.036 0.000 1.012 4 G CA 0.365 45.488 45.100 0.038 0.000 0.749 4 G HN 0.720 nan 8.290 nan 0.000 0.512 5 E N -0.325 119.892 120.200 0.028 0.000 2.404 5 E HA 0.411 4.761 4.350 -0.000 0.000 0.261 5 E C -0.121 176.600 176.600 0.200 0.000 1.074 5 E CA -0.609 55.803 56.400 0.020 0.000 0.917 5 E CB 0.722 30.430 29.700 0.012 0.000 0.965 5 E HN 0.485 nan 8.360 nan 0.000 0.433 6 Y N 0.110 120.436 120.300 0.043 0.000 2.376 6 Y HA 0.192 4.742 4.550 -0.000 0.000 0.325 6 Y C 0.335 176.309 175.900 0.123 0.000 1.199 6 Y CA -0.941 57.199 58.100 0.066 0.000 1.206 6 Y CB 1.457 39.946 38.460 0.048 0.000 1.229 6 Y HN 0.657 nan 8.280 nan 0.000 0.480 7 H N 1.904 121.069 119.070 0.158 0.000 2.448 7 H HA 0.341 4.897 4.556 -0.000 0.000 0.237 7 H C -1.635 173.723 175.328 0.049 0.000 1.391 7 H CA -0.573 55.525 56.048 0.082 0.000 1.477 7 H CB 0.429 30.222 29.762 0.051 0.000 1.520 7 H HN 0.384 nan 8.280 nan 0.000 0.502 8 V N 5.180 125.161 119.914 0.113 0.000 2.508 8 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 8 V C 0.366 176.418 176.094 -0.069 0.000 1.041 8 V CA -0.185 62.114 62.300 -0.003 0.000 1.016 8 V CB 0.620 32.479 31.823 0.061 0.000 0.984 8 V HN 0.658 nan 8.190 nan 0.000 0.478 9 K N 7.393 127.714 120.400 -0.132 0.000 2.298 9 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 9 K C -2.210 174.361 176.600 -0.048 0.000 1.032 9 K CA -1.192 55.021 56.287 -0.124 0.000 0.958 9 K CB 0.383 32.802 32.500 -0.135 0.000 0.978 9 K HN 0.486 nan 8.250 nan 0.000 0.472 10 P HA 0.231 nan 4.420 nan 0.000 0.269 10 P C 0.066 177.360 177.300 -0.009 0.000 1.215 10 P CA 0.017 63.115 63.100 -0.003 0.000 0.780 10 P CB 1.013 32.718 31.700 0.008 0.000 0.898 11 G N 0.899 109.697 108.800 -0.003 0.000 2.320 11 G HA2 0.177 4.137 3.960 -0.000 0.000 0.274 11 G HA3 0.177 4.137 3.960 -0.000 0.000 0.274 11 G C -2.041 172.857 174.900 -0.002 0.000 1.324 11 G CA -0.709 44.388 45.100 -0.005 0.000 0.957 11 G HN 0.599 nan 8.290 nan 0.000 0.481 12 Q N -0.943 118.855 119.800 -0.004 0.000 2.456 12 Q HA 0.632 4.972 4.340 -0.000 0.000 0.284 12 Q C -1.084 174.914 176.000 -0.003 0.000 1.061 12 Q CA -1.016 54.786 55.803 -0.001 0.000 0.799 12 Q CB 2.736 31.473 28.738 -0.001 0.000 1.445 12 Q HN 0.474 nan 8.270 nan 0.000 0.411 13 I N 1.350 121.920 120.570 -0.000 0.000 2.404 13 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 13 I C -0.258 175.860 176.117 0.002 0.000 0.992 13 I CA -0.534 60.766 61.300 0.000 0.000 1.149 13 I CB 1.297 39.298 38.000 0.003 0.000 1.315 13 I HN 0.663 nan 8.210 nan 0.000 0.446 14 A N 7.961 130.782 122.820 0.002 0.000 2.309 14 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 14 A C -0.238 177.350 177.584 0.006 0.000 1.206 14 A CA -0.414 51.624 52.037 0.002 0.000 0.850 14 A CB 0.323 19.323 19.000 0.000 0.000 1.118 14 A HN 0.693 nan 8.150 nan 0.000 0.523 15 L N 1.896 123.123 121.223 0.008 0.000 2.343 15 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 15 L C 0.316 177.193 176.870 0.011 0.000 1.056 15 L CA -0.723 54.126 54.840 0.014 0.000 0.804 15 L CB 0.721 42.791 42.059 0.018 0.000 1.203 15 L HN 0.939 nan 8.230 nan 0.000 0.440 16 N N -0.207 118.504 118.700 0.018 0.000 2.699 16 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 16 N C -0.227 175.288 175.510 0.008 0.000 0.993 16 N CA 0.704 53.763 53.050 0.015 0.000 0.759 16 N CB -1.123 37.368 38.487 0.006 0.000 0.906 16 N HN 0.855 nan 8.380 nan 0.000 0.541 17 T N -2.896 111.663 114.554 0.008 0.000 2.918 17 T HA 0.460 4.810 4.350 -0.000 0.000 0.302 17 T C 1.462 176.165 174.700 0.005 0.000 1.045 17 T CA -0.019 62.084 62.100 0.005 0.000 1.114 17 T CB 1.722 70.593 68.868 0.004 0.000 0.965 17 T HN 0.850 nan 8.240 nan 0.000 0.540 18 G N 1.842 110.644 108.800 0.004 0.000 2.176 18 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 18 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 18 G C 0.002 174.905 174.900 0.005 0.000 1.024 18 G CA 0.120 45.223 45.100 0.005 0.000 0.755 18 G HN 0.970 nan 8.290 nan 0.000 0.507 19 R N -0.454 120.049 120.500 0.005 0.000 2.750 19 R HA 0.715 5.055 4.340 -0.000 0.000 0.281 19 R C 0.458 176.768 176.300 0.016 0.000 0.972 19 R CA -0.275 55.826 56.100 0.003 0.000 0.912 19 R CB 1.629 31.926 30.300 -0.005 0.000 1.187 19 R HN 0.601 nan 8.270 nan 0.000 0.464 20 A N 1.502 124.335 122.820 0.022 0.000 2.511 20 A HA 0.300 4.620 4.320 -0.000 0.000 0.242 20 A C 0.216 177.894 177.584 0.156 0.000 1.069 20 A CA 0.299 52.381 52.037 0.075 0.000 0.763 20 A CB -0.014 19.037 19.000 0.084 0.000 1.001 20 A HN 0.748 nan 8.150 nan 0.000 0.498 21 T N -1.476 113.164 114.554 0.144 0.000 2.887 21 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 21 T C -0.388 174.318 174.700 0.010 0.000 1.087 21 T CA -0.209 61.962 62.100 0.118 0.000 1.009 21 T CB 1.017 69.900 68.868 0.025 0.000 1.203 21 T HN 2.038 nan 8.240 nan 0.000 0.518 22 C N 0.231 119.451 119.300 -0.133 0.000 3.171 22 C HA 0.819 5.279 4.460 -0.000 0.000 0.336 22 C C -0.962 173.895 174.990 -0.221 0.000 1.198 22 C CA -1.114 57.774 59.018 -0.216 0.000 1.319 22 C CB 0.937 28.443 27.740 -0.390 0.000 1.682 22 C HN 1.200 nan 8.230 nan 0.000 0.497 23 R N 1.775 122.177 120.500 -0.163 0.000 2.474 23 R HA 0.874 5.214 4.340 -0.000 0.000 0.295 23 R C -1.168 175.050 176.300 -0.136 0.000 0.980 23 R CA -0.586 55.426 56.100 -0.146 0.000 0.934 23 R CB 2.030 32.273 30.300 -0.095 0.000 1.101 23 R HN 0.675 nan 8.270 nan 0.000 0.469 24 V N 2.480 122.310 119.914 -0.141 0.000 2.888 24 V HA 0.256 4.376 4.120 -0.000 0.000 0.309 24 V C -0.415 175.655 176.094 -0.040 0.000 1.114 24 V CA -0.956 61.295 62.300 -0.081 0.000 0.940 24 V CB 2.552 34.317 31.823 -0.098 0.000 1.021 24 V HN 0.452 nan 8.190 nan 0.000 0.426 25 V N 4.725 124.655 119.914 0.027 0.000 2.406 25 V HA 0.481 4.601 4.120 -0.000 0.000 0.272 25 V C -0.142 176.022 176.094 0.116 0.000 1.043 25 V CA -0.248 62.089 62.300 0.062 0.000 0.915 25 V CB 1.530 33.389 31.823 0.061 0.000 0.988 25 V HN 0.615 nan 8.190 nan 0.000 0.466 26 V N 4.512 124.504 119.914 0.131 0.000 2.628 26 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 26 V C -0.293 175.896 176.094 0.159 0.000 1.045 26 V CA -0.696 61.683 62.300 0.132 0.000 0.905 26 V CB 1.994 33.809 31.823 -0.013 0.000 0.997 26 V HN 0.938 nan 8.190 nan 0.000 0.436 27 E N 2.739 123.025 120.200 0.143 0.000 2.263 27 E HA 0.322 4.672 4.350 -0.000 0.000 0.268 27 E C -1.133 175.585 176.600 0.196 0.000 0.884 27 E CA -0.751 55.763 56.400 0.190 0.000 0.766 27 E CB 1.541 31.397 29.700 0.259 0.000 1.196 27 E HN 0.681 nan 8.360 nan 0.000 0.416 28 N N 2.717 121.501 118.700 0.141 0.000 2.402 28 N HA 0.058 4.798 4.740 -0.000 0.000 0.252 28 N C -0.397 175.196 175.510 0.138 0.000 1.118 28 N CA 0.258 53.372 53.050 0.106 0.000 0.945 28 N CB 0.444 38.993 38.487 0.104 0.000 1.147 28 N HN 0.518 nan 8.380 nan 0.000 0.495 29 H N 0.799 119.864 119.070 -0.008 0.000 2.539 29 H HA 0.309 4.865 4.556 -0.000 0.000 0.269 29 H C 1.092 176.417 175.328 -0.004 0.000 0.980 29 H CA 0.184 56.230 56.048 -0.003 0.000 1.152 29 H CB 0.222 29.977 29.762 -0.012 0.000 1.407 29 H HN 0.546 nan 8.280 nan 0.000 0.564 30 G N 0.003 108.858 108.800 0.092 0.000 2.547 30 G HA2 0.120 4.080 3.960 -0.000 0.000 0.291 30 G HA3 0.120 4.080 3.960 -0.000 0.000 0.291 30 G C 0.279 175.198 174.900 0.032 0.000 1.211 30 G CA -0.244 44.886 45.100 0.050 0.000 0.950 30 G HN 0.364 nan 8.290 nan 0.000 0.504 31 D N -1.547 118.867 120.400 0.024 0.000 2.340 31 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 31 D C 0.751 177.063 176.300 0.020 0.000 1.081 31 D CA -0.083 53.927 54.000 0.017 0.000 0.842 31 D CB 0.395 41.202 40.800 0.013 0.000 0.934 31 D HN 0.228 nan 8.370 nan 0.000 0.511 32 R N 0.707 121.222 120.500 0.025 0.000 2.744 32 R HA 0.470 4.810 4.340 -0.000 0.000 0.279 32 R C -2.639 173.684 176.300 0.039 0.000 0.977 32 R CA -1.888 54.228 56.100 0.027 0.000 0.906 32 R CB 2.250 32.563 30.300 0.021 0.000 1.197 32 R HN -0.034 nan 8.270 nan 0.000 0.463 33 P HA 0.118 nan 4.420 nan 0.000 0.269 33 P C -0.720 176.621 177.300 0.069 0.000 1.209 33 P CA 0.244 63.383 63.100 0.065 0.000 0.776 33 P CB 0.929 32.661 31.700 0.053 0.000 0.876 34 I N 1.598 122.237 120.570 0.113 0.000 2.499 34 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 34 I C 0.069 176.298 176.117 0.187 0.000 1.048 34 I CA -0.658 60.703 61.300 0.102 0.000 1.062 34 I CB 2.367 40.395 38.000 0.046 0.000 1.238 34 I HN 0.311 nan 8.210 nan 0.000 0.426 35 Q N 5.219 125.087 119.800 0.114 0.000 2.330 35 Q HA 0.646 4.986 4.340 -0.000 0.000 0.269 35 Q C -1.810 174.244 176.000 0.090 0.000 1.022 35 Q CA -0.641 55.237 55.803 0.124 0.000 0.796 35 Q CB 2.498 31.277 28.738 0.069 0.000 1.271 35 Q HN 0.520 nan 8.270 nan 0.000 0.450 36 V N 2.930 122.938 119.914 0.156 0.000 2.459 36 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 36 V C 0.602 176.796 176.094 0.168 0.000 1.029 36 V CA -0.600 61.774 62.300 0.123 0.000 0.874 36 V CB 1.511 33.475 31.823 0.235 0.000 0.985 36 V HN 0.892 nan 8.190 nan 0.000 0.438 37 G N 2.021 110.931 108.800 0.183 0.000 2.572 37 G HA2 0.356 4.316 3.960 -0.000 0.000 0.261 37 G HA3 0.356 4.316 3.960 -0.000 0.000 0.261 37 G C 1.147 176.219 174.900 0.287 0.000 1.197 37 G CA 0.312 45.552 45.100 0.234 0.000 0.870 37 G HN 0.950 nan 8.290 nan 0.000 0.548 38 S N -0.376 115.487 115.700 0.272 0.000 2.400 38 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 38 S C 1.515 176.243 174.600 0.213 0.000 1.025 38 S CA 1.726 60.073 58.200 0.245 0.000 0.993 38 S CB -0.307 63.070 63.200 0.295 0.000 0.808 38 S HN 0.629 nan 8.310 nan 0.000 0.478 39 H N -1.106 118.138 119.070 0.289 0.000 2.594 39 H HA 0.407 4.962 4.556 -0.000 0.000 0.279 39 H C -0.407 175.235 175.328 0.524 0.000 1.042 39 H CA -0.846 55.431 56.048 0.382 0.000 1.177 39 H CB -0.189 29.767 29.762 0.323 0.000 1.524 39 H HN 0.525 nan 8.280 nan 0.000 0.537 40 Y N 1.737 122.305 120.300 0.447 0.000 2.425 40 Y HA -0.000 4.550 4.550 -0.000 0.000 0.331 40 Y C 0.755 176.808 175.900 0.255 0.000 1.157 40 Y CA -0.250 58.123 58.100 0.455 0.000 1.372 40 Y CB 0.266 38.939 38.460 0.355 0.000 1.253 40 Y HN 0.287 nan 8.280 nan 0.000 0.536 41 H N 7.422 126.121 119.070 -0.618 0.000 3.215 41 H HA -0.085 4.471 4.556 -0.000 0.000 0.253 41 H C 0.559 175.836 175.328 -0.086 0.000 1.102 41 H CA 0.021 55.782 56.048 -0.478 0.000 1.482 41 H CB 0.105 29.204 29.762 -1.104 0.000 1.542 41 H HN 0.957 nan 8.280 nan 0.000 0.498 42 F N 4.422 124.297 119.950 -0.125 0.000 2.154 42 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 42 F C 2.359 178.136 175.800 -0.038 0.000 1.087 42 F CA 1.644 59.615 58.000 -0.047 0.000 1.274 42 F CB -0.269 38.661 39.000 -0.116 0.000 1.009 42 F HN 0.721 nan 8.300 nan 0.000 0.485 43 A N -0.762 121.882 122.820 -0.292 0.000 2.125 43 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 43 A C 1.654 179.100 177.584 -0.230 0.000 1.156 43 A CA 1.599 53.501 52.037 -0.225 0.000 0.671 43 A CB -0.614 18.186 19.000 -0.334 0.000 0.794 43 A HN 0.557 nan 8.150 nan 0.000 0.459 44 E N 0.029 120.078 120.200 -0.251 0.000 2.569 44 E HA 0.201 4.551 4.350 -0.000 0.000 0.205 44 E C 0.190 176.930 176.600 0.234 0.000 1.006 44 E CA -0.210 56.193 56.400 0.005 0.000 0.985 44 E CB 0.465 30.203 29.700 0.064 0.000 1.060 44 E HN 0.547 nan 8.360 nan 0.000 0.460 45 V N -0.887 119.090 119.914 0.106 0.000 3.546 45 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 45 V C 0.729 176.786 176.094 -0.063 0.000 1.082 45 V CA -1.130 61.139 62.300 -0.053 0.000 1.086 45 V CB 0.491 32.068 31.823 -0.411 0.000 1.174 45 V HN 0.110 nan 8.190 nan 0.000 0.464 46 N N 1.897 120.524 118.700 -0.120 0.000 2.294 46 N HA 0.022 4.762 4.740 -0.000 0.000 0.263 46 N C -1.647 173.817 175.510 -0.078 0.000 1.281 46 N CA -0.767 52.238 53.050 -0.076 0.000 0.846 46 N CB 0.862 39.297 38.487 -0.087 0.000 1.061 46 N HN 0.506 nan 8.380 nan 0.000 0.478 47 P HA -0.108 nan 4.420 nan 0.000 0.222 47 P C 0.569 177.815 177.300 -0.091 0.000 1.142 47 P CA 1.210 64.259 63.100 -0.085 0.000 0.788 47 P CB 0.137 31.801 31.700 -0.060 0.000 0.767 48 A N -1.118 121.665 122.820 -0.061 0.000 2.066 48 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 48 A C 1.070 178.631 177.584 -0.037 0.000 1.157 48 A CA 0.513 52.529 52.037 -0.034 0.000 0.670 48 A CB -0.944 18.054 19.000 -0.003 0.000 0.804 48 A HN 0.142 nan 8.150 nan 0.000 0.453 49 L N 0.933 122.113 121.223 -0.072 0.000 2.315 49 L HA 0.175 4.515 4.340 -0.000 0.000 0.283 49 L C 0.394 177.268 176.870 0.006 0.000 1.089 49 L CA -0.151 54.656 54.840 -0.055 0.000 0.833 49 L CB 0.762 42.727 42.059 -0.157 0.000 1.170 49 L HN 0.202 nan 8.230 nan 0.000 0.442 50 K N 5.775 126.174 120.400 -0.002 0.000 2.234 50 K HA 0.564 4.884 4.320 -0.000 0.000 0.277 50 K C -1.019 175.653 176.600 0.120 0.000 1.038 50 K CA -0.338 55.883 56.287 -0.110 0.000 0.888 50 K CB 0.719 33.002 32.500 -0.362 0.000 1.091 50 K HN 0.444 nan 8.250 nan 0.000 0.467 51 F N -0.135 119.754 119.950 -0.100 0.000 2.926 51 F HA 0.236 4.763 4.527 -0.000 0.000 0.321 51 F C -1.135 174.637 175.800 -0.046 0.000 1.168 51 F CA -1.387 56.587 58.000 -0.044 0.000 0.890 51 F CB 0.577 39.586 39.000 0.015 0.000 1.357 51 F HN 0.237 nan 8.300 nan 0.000 0.468 52 D N 1.570 122.045 120.400 0.125 0.000 2.455 52 D HA 0.205 4.845 4.640 -0.000 0.000 0.234 52 D C 1.073 177.361 176.300 -0.019 0.000 1.224 52 D CA -0.070 53.927 54.000 -0.004 0.000 0.999 52 D CB 0.559 41.392 40.800 0.055 0.000 1.072 52 D HN 0.479 nan 8.370 nan 0.000 0.514 53 R N 2.507 122.793 120.500 -0.358 0.000 2.152 53 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 53 R C 1.776 178.049 176.300 -0.045 0.000 1.117 53 R CA 0.639 56.554 56.100 -0.307 0.000 0.981 53 R CB -0.433 29.610 30.300 -0.429 0.000 0.870 53 R HN 0.575 nan 8.270 nan 0.000 0.451 54 Q N 0.883 120.657 119.800 -0.043 0.000 2.119 54 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 54 Q C 2.056 178.084 176.000 0.046 0.000 0.972 54 Q CA 1.610 57.416 55.803 0.005 0.000 0.847 54 Q CB 0.113 28.845 28.738 -0.011 0.000 0.903 54 Q HN 0.206 nan 8.270 nan 0.000 0.433 55 Q N -0.054 119.770 119.800 0.040 0.000 2.172 55 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 55 Q C 1.442 177.429 176.000 -0.021 0.000 0.964 55 Q CA 1.570 57.376 55.803 0.004 0.000 0.855 55 Q CB -0.272 28.450 28.738 -0.026 0.000 0.918 55 Q HN 0.396 nan 8.270 nan 0.000 0.444 56 A N -0.047 122.834 122.820 0.101 0.000 2.235 56 A HA 0.457 4.777 4.320 -0.000 0.000 0.208 56 A C 0.930 178.680 177.584 0.277 0.000 1.172 56 A CA 0.453 52.586 52.037 0.160 0.000 0.786 56 A CB -0.778 18.481 19.000 0.433 0.000 0.804 56 A HN 0.430 nan 8.150 nan 0.000 0.479 57 A N -0.237 122.744 122.820 0.268 0.000 2.537 57 A HA 0.433 4.753 4.320 -0.000 0.000 0.260 57 A C 1.551 179.375 177.584 0.401 0.000 1.082 57 A CA 0.602 52.835 52.037 0.327 0.000 0.765 57 A CB -0.988 18.140 19.000 0.213 0.000 1.019 57 A HN 1.942 nan 8.150 nan 0.000 0.507 58 G N 1.223 110.304 108.800 0.469 0.000 2.136 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 58 G C -0.156 174.581 174.900 -0.272 0.000 0.989 58 G CA 0.663 45.847 45.100 0.140 0.000 0.682 58 G HN 0.809 nan 8.290 nan 0.000 0.522 59 Y N -0.193 119.988 120.300 -0.199 0.000 2.587 59 Y HA 0.789 5.339 4.550 -0.000 0.000 0.337 59 Y C 0.810 176.367 175.900 -0.573 0.000 1.065 59 Y CA -0.695 57.157 58.100 -0.413 0.000 1.126 59 Y CB 1.549 39.892 38.460 -0.195 0.000 1.279 59 Y HN 0.460 nan 8.280 nan 0.000 0.489 60 R N 0.379 120.652 120.500 -0.377 0.000 2.855 60 R HA 0.675 5.015 4.340 -0.000 0.000 0.266 60 R C -1.954 174.241 176.300 -0.175 0.000 1.034 60 R CA -1.075 54.873 56.100 -0.253 0.000 0.944 60 R CB 1.023 31.124 30.300 -0.332 0.000 1.219 60 R HN 0.577 nan 8.270 nan 0.000 0.474 61 L N 1.764 122.917 121.223 -0.117 0.000 2.455 61 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 61 L C 0.393 177.188 176.870 -0.124 0.000 1.174 61 L CA -0.257 54.486 54.840 -0.162 0.000 0.869 61 L CB 0.344 42.361 42.059 -0.069 0.000 1.130 61 L HN 0.637 nan 8.230 nan 0.000 0.474 62 N N 5.971 124.596 118.700 -0.125 0.000 3.245 62 N HA 0.227 4.967 4.740 -0.000 0.000 0.296 62 N C -0.841 174.635 175.510 -0.056 0.000 1.254 62 N CA -0.126 52.875 53.050 -0.082 0.000 1.190 62 N CB -0.327 38.117 38.487 -0.072 0.000 1.460 62 N HN 0.491 nan 8.380 nan 0.000 0.538 63 I N -2.157 118.392 120.570 -0.035 0.000 2.934 63 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 63 I C -2.463 173.673 176.117 0.031 0.000 1.110 63 I CA -2.593 58.704 61.300 -0.006 0.000 1.019 63 I CB 2.054 40.053 38.000 -0.002 0.000 1.227 63 I HN -0.070 nan 8.210 nan 0.000 0.434 64 P HA 0.027 nan 4.420 nan 0.000 0.264 64 P C -0.095 177.270 177.300 0.109 0.000 1.183 64 P CA 0.070 63.208 63.100 0.064 0.000 0.763 64 P CB 0.463 32.190 31.700 0.046 0.000 0.807 65 A N 2.904 125.816 122.820 0.154 0.000 2.567 65 A HA 0.348 4.668 4.320 -0.000 0.000 0.240 65 A C 1.594 179.256 177.584 0.131 0.000 1.053 65 A CA 0.859 53.025 52.037 0.214 0.000 0.755 65 A CB -1.337 17.769 19.000 0.176 0.000 0.978 65 A HN 0.956 nan 8.150 nan 0.000 0.507 66 G N 1.550 110.437 108.800 0.145 0.000 2.199 66 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 66 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 66 G C 0.619 175.576 174.900 0.095 0.000 0.982 66 G CA 1.196 46.356 45.100 0.100 0.000 0.632 66 G HN 2.137 nan 8.290 nan 0.000 0.529 67 T N -1.914 112.700 114.554 0.100 0.000 2.884 67 T HA 0.949 5.299 4.350 -0.000 0.000 0.277 67 T C 0.171 174.921 174.700 0.084 0.000 0.976 67 T CA 0.544 62.688 62.100 0.073 0.000 0.956 67 T CB 2.295 71.193 68.868 0.050 0.000 1.113 67 T HN 1.910 nan 8.240 nan 0.000 0.554 68 A N -0.205 122.648 122.820 0.056 0.000 2.593 68 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 68 A C -1.336 176.255 177.584 0.012 0.000 1.126 68 A CA -0.839 51.234 52.037 0.060 0.000 0.695 68 A CB 1.558 20.599 19.000 0.069 0.000 1.290 68 A HN 0.894 nan 8.150 nan 0.000 0.414 69 V N 1.124 121.046 119.914 0.012 0.000 2.444 69 V HA 0.573 4.693 4.120 -0.000 0.000 0.294 69 V C 0.097 176.105 176.094 -0.143 0.000 1.022 69 V CA -0.527 61.704 62.300 -0.115 0.000 0.850 69 V CB 1.479 33.217 31.823 -0.142 0.000 0.992 69 V HN 0.933 nan 8.190 nan 0.000 0.426 70 R N 3.862 124.219 120.500 -0.239 0.000 2.474 70 R HA 0.652 4.992 4.340 -0.000 0.000 0.295 70 R C -1.757 174.335 176.300 -0.346 0.000 0.980 70 R CA -0.410 55.605 56.100 -0.143 0.000 0.934 70 R CB 1.094 31.355 30.300 -0.064 0.000 1.101 70 R HN 0.523 nan 8.270 nan 0.000 0.469 71 F N 2.923 122.882 119.950 0.015 0.000 2.500 71 F HA 0.299 4.826 4.527 -0.000 0.000 0.349 71 F C 0.129 175.937 175.800 0.014 0.000 1.127 71 F CA -0.879 57.132 58.000 0.018 0.000 0.998 71 F CB 1.583 40.600 39.000 0.029 0.000 1.237 71 F HN 0.352 nan 8.300 nan 0.000 0.439 72 E N 3.152 123.435 120.200 0.138 0.000 2.392 72 E HA 0.213 4.563 4.350 -0.000 0.000 0.256 72 E C -2.401 174.258 176.600 0.099 0.000 1.145 72 E CA -2.011 54.443 56.400 0.089 0.000 0.929 72 E CB 0.311 30.038 29.700 0.044 0.000 0.998 72 E HN 0.202 nan 8.360 nan 0.000 0.442 73 P HA 0.006 nan 4.420 nan 0.000 0.263 73 P C 0.581 177.898 177.300 0.029 0.000 1.195 73 P CA 1.197 64.324 63.100 0.045 0.000 0.762 73 P CB 0.305 32.021 31.700 0.026 0.000 0.799 74 G N 1.851 110.660 108.800 0.014 0.000 2.205 74 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 74 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 74 G C 0.297 175.209 174.900 0.020 0.000 0.980 74 G CA -0.174 44.911 45.100 -0.024 0.000 0.632 74 G HN 0.623 nan 8.290 nan 0.000 0.533 75 Q N 0.545 120.394 119.800 0.081 0.000 2.332 75 Q HA 0.509 4.849 4.340 -0.000 0.000 0.263 75 Q C 0.097 176.204 176.000 0.179 0.000 0.979 75 Q CA 0.111 55.985 55.803 0.119 0.000 0.885 75 Q CB 0.413 29.235 28.738 0.139 0.000 1.218 75 Q HN 0.404 nan 8.270 nan 0.000 0.405 76 K N 3.160 123.644 120.400 0.139 0.000 2.324 76 K HA 0.545 4.865 4.320 -0.000 0.000 0.253 76 K C -1.459 175.223 176.600 0.138 0.000 0.932 76 K CA -0.708 55.671 56.287 0.154 0.000 0.799 76 K CB 1.112 33.670 32.500 0.097 0.000 1.154 76 K HN 0.778 nan 8.250 nan 0.000 0.425 77 R N 1.047 121.652 120.500 0.175 0.000 2.690 77 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 77 R C -1.696 174.665 176.300 0.102 0.000 1.037 77 R CA -1.089 55.074 56.100 0.105 0.000 0.877 77 R CB 1.080 31.406 30.300 0.043 0.000 1.255 77 R HN 0.525 nan 8.270 nan 0.000 0.467 78 E N 1.989 122.208 120.200 0.032 0.000 2.174 78 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 78 E C -0.692 175.883 176.600 -0.041 0.000 0.992 78 E CA -0.954 55.446 56.400 -0.001 0.000 0.803 78 E CB 1.731 31.421 29.700 -0.017 0.000 1.090 78 E HN 0.497 nan 8.360 nan 0.000 0.396 79 V N 1.017 120.879 119.914 -0.087 0.000 2.815 79 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 79 V C -0.488 175.481 176.094 -0.208 0.000 1.064 79 V CA -0.955 61.250 62.300 -0.158 0.000 0.952 79 V CB 1.731 33.417 31.823 -0.228 0.000 1.020 79 V HN 0.796 nan 8.190 nan 0.000 0.439 80 E N 1.929 122.011 120.200 -0.197 0.000 2.166 80 E HA 0.601 4.951 4.350 -0.000 0.000 0.275 80 E C -1.692 174.772 176.600 -0.227 0.000 0.941 80 E CA -0.766 55.524 56.400 -0.184 0.000 0.784 80 E CB 1.675 31.304 29.700 -0.117 0.000 1.115 80 E HN 0.656 nan 8.360 nan 0.000 0.399 81 L N 3.803 124.884 121.223 -0.237 0.000 2.330 81 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 81 L C -0.687 176.192 176.870 0.015 0.000 1.013 81 L CA -0.892 53.832 54.840 -0.193 0.000 0.816 81 L CB 1.712 43.583 42.059 -0.313 0.000 1.287 81 L HN 0.424 nan 8.230 nan 0.000 0.435 82 V N 1.627 121.592 119.914 0.085 0.000 2.709 82 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 82 V C -0.218 175.846 176.094 -0.050 0.000 1.062 82 V CA -0.730 61.620 62.300 0.084 0.000 0.901 82 V CB 1.896 33.703 31.823 -0.025 0.000 1.003 82 V HN 0.936 nan 8.190 nan 0.000 0.425 83 A N 5.703 128.359 122.820 -0.273 0.000 2.462 83 A HA 0.563 4.883 4.320 -0.000 0.000 0.243 83 A C -0.251 177.161 177.584 -0.288 0.000 1.076 83 A CA -0.031 51.591 52.037 -0.693 0.000 0.773 83 A CB -0.097 18.483 19.000 -0.701 0.000 1.010 83 A HN 0.687 nan 8.150 nan 0.000 0.493 84 F N 0.533 120.327 119.950 -0.260 0.000 2.539 84 F HA 0.391 4.918 4.527 -0.000 0.000 0.340 84 F C 1.031 176.763 175.800 -0.113 0.000 1.185 84 F CA 0.752 58.672 58.000 -0.133 0.000 1.333 84 F CB 0.627 39.559 39.000 -0.112 0.000 1.152 84 F HN 0.784 nan 8.300 nan 0.000 0.602 85 A N 0.904 123.823 122.820 0.165 0.000 3.837 85 A HA 0.845 5.165 4.320 -0.000 0.000 0.167 85 A C 0.798 178.383 177.584 0.002 0.000 0.997 85 A CA -0.107 51.961 52.037 0.052 0.000 0.865 85 A CB -0.159 18.862 19.000 0.035 0.000 1.484 85 A HN 1.459 nan 8.150 nan 0.000 0.688 86 G N -0.780 107.991 108.800 -0.048 0.000 2.583 86 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 86 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 86 G C 0.507 175.329 174.900 -0.129 0.000 1.203 86 G CA 1.155 46.161 45.100 -0.158 0.000 0.987 86 G HN 1.150 nan 8.290 nan 0.000 0.554 87 H N 1.400 120.469 119.070 -0.002 0.000 2.551 87 H HA 0.291 4.847 4.556 -0.000 0.000 0.266 87 H C 1.357 176.681 175.328 -0.005 0.000 0.977 87 H CA 0.356 56.406 56.048 0.004 0.000 1.163 87 H CB 0.093 29.867 29.762 0.020 0.000 1.381 87 H HN 0.518 nan 8.280 nan 0.000 0.581 88 R N -0.010 120.531 120.500 0.068 0.000 3.267 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.254 88 R C -0.980 175.320 176.300 0.000 0.000 0.993 88 R CA 0.274 56.389 56.100 0.026 0.000 0.670 88 R CB -1.616 28.706 30.300 0.036 0.000 1.125 88 R HN 0.336 nan 8.270 nan 0.000 0.434 89 A N 0.410 123.226 122.820 -0.006 0.000 2.330 89 A HA 0.625 4.945 4.320 -0.000 0.000 0.313 89 A C -0.007 177.494 177.584 -0.139 0.000 1.124 89 A CA -0.535 51.475 52.037 -0.044 0.000 0.774 89 A CB 1.572 20.673 19.000 0.168 0.000 1.198 89 A HN 0.072 nan 8.150 nan 0.000 0.465 90 V N 2.904 122.625 119.914 -0.323 0.000 2.347 90 V HA 0.534 4.654 4.120 -0.000 0.000 0.280 90 V C -0.988 174.892 176.094 -0.358 0.000 1.021 90 V CA -0.094 62.048 62.300 -0.262 0.000 0.847 90 V CB 0.337 31.941 31.823 -0.365 0.000 0.990 90 V HN 0.712 nan 8.190 nan 0.000 0.444 91 F N 2.847 122.838 119.950 0.067 0.000 2.529 91 F HA 0.855 5.382 4.527 -0.000 0.000 0.320 91 F C 0.779 176.542 175.800 -0.063 0.000 1.118 91 F CA 0.519 58.531 58.000 0.019 0.000 0.915 91 F CB 2.216 41.194 39.000 -0.037 0.000 1.161 91 F HN 0.853 nan 8.300 nan 0.000 0.445 92 G N 2.019 110.892 108.800 0.122 0.000 2.445 92 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.212 92 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.212 92 G C -0.068 174.833 174.900 0.001 0.000 1.217 92 G CA -0.209 44.825 45.100 -0.111 0.000 1.002 92 G HN 0.857 nan 8.290 nan 0.000 0.574 93 F N -1.247 118.717 119.950 0.024 0.000 2.271 93 F HA -0.290 4.236 4.527 -0.000 0.000 0.306 93 F C 2.221 178.078 175.800 0.096 0.000 1.484 93 F CA 2.144 60.154 58.000 0.016 0.000 1.166 93 F CB -0.979 37.950 39.000 -0.118 0.000 3.762 93 F HN 0.551 nan 8.300 nan 0.000 0.149 94 R N 1.555 122.257 120.500 0.336 0.000 2.359 94 R HA 0.370 4.710 4.340 -0.000 0.000 0.231 94 R C 1.076 177.465 176.300 0.149 0.000 0.913 94 R CA 0.593 56.815 56.100 0.204 0.000 1.075 94 R CB 0.192 30.596 30.300 0.175 0.000 1.087 94 R HN 0.901 nan 8.270 nan 0.000 0.515 95 G N 1.722 110.622 108.800 0.167 0.000 2.221 95 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 95 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 95 G C 0.449 175.403 174.900 0.090 0.000 1.041 95 G CA 0.492 45.663 45.100 0.117 0.000 0.807 95 G HN 0.461 nan 8.290 nan 0.000 0.502 96 E N -1.417 118.847 120.200 0.107 0.000 2.230 96 E HA 0.166 4.516 4.350 -0.000 0.000 0.192 96 E C 2.439 179.066 176.600 0.046 0.000 0.987 96 E CA 1.000 57.444 56.400 0.073 0.000 0.841 96 E CB 0.309 30.056 29.700 0.080 0.000 0.783 96 E HN 0.640 nan 8.360 nan 0.000 0.481 97 V N -0.651 119.283 119.914 0.033 0.000 2.721 97 V HA 0.007 4.127 4.120 -0.000 0.000 0.236 97 V C 0.312 176.321 176.094 -0.141 0.000 1.116 97 V CA 0.263 62.535 62.300 -0.047 0.000 1.148 97 V CB 0.331 32.112 31.823 -0.070 0.000 0.886 97 V HN 0.202 nan 8.190 nan 0.000 0.490 98 M N 0.953 120.420 119.600 -0.221 0.000 2.249 98 M HA -0.105 4.375 4.480 -0.000 0.000 0.198 98 M C 0.303 176.193 176.300 -0.683 0.000 0.394 98 M CA 1.295 56.371 55.300 -0.374 0.000 0.427 98 M CB -2.863 29.717 32.600 -0.033 0.000 1.307 98 M HN 0.938 nan 8.290 nan 0.000 0.924 99 G N -0.663 107.564 108.800 -0.955 0.000 2.321 99 G HA2 0.544 4.503 3.960 -0.000 0.000 0.296 99 G HA3 0.544 4.503 3.960 -0.000 0.000 0.296 99 G C -3.332 171.314 174.900 -0.423 0.000 1.287 99 G CA -0.802 43.907 45.100 -0.653 0.000 0.846 99 G HN 0.099 nan 8.290 nan 0.000 0.508 100 P HA 0.538 nan 4.420 nan 0.000 0.271 100 P C -0.265 176.985 177.300 -0.083 0.000 1.216 100 P CA 0.439 63.483 63.100 -0.094 0.000 0.776 100 P CB 1.914 33.596 31.700 -0.031 0.000 0.881 101 L N 0.000 121.189 121.223 -0.057 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 101 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502