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 1fwg_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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 6.609 127.170 120.570 -0.016 0.000 2.439 2 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 2 I C -2.140 173.968 176.117 -0.015 0.000 1.021 2 I CA -1.717 59.572 61.300 -0.019 0.000 1.091 2 I CB 2.503 40.486 38.000 -0.027 0.000 1.242 2 I HN 0.423 nan 8.210 nan 0.000 0.439 3 P HA 0.016 nan 4.420 nan 0.000 0.262 3 P C 0.818 178.112 177.300 -0.010 0.000 1.182 3 P CA 0.670 63.766 63.100 -0.007 0.000 0.761 3 P CB 0.458 32.152 31.700 -0.009 0.000 0.795 4 G N 1.903 110.710 108.800 0.011 0.000 2.233 4 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.270 4 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.270 4 G C 0.187 175.100 174.900 0.021 0.000 1.011 4 G CA 0.404 45.521 45.100 0.029 0.000 0.762 4 G HN 0.723 nan 8.290 nan 0.000 0.511 5 E N -0.410 119.801 120.200 0.017 0.000 2.404 5 E HA 0.434 4.784 4.350 -0.000 0.000 0.261 5 E C -0.036 176.675 176.600 0.185 0.000 1.074 5 E CA -0.651 55.754 56.400 0.008 0.000 0.917 5 E CB 0.750 30.453 29.700 0.006 0.000 0.965 5 E HN 0.486 nan 8.360 nan 0.000 0.433 6 Y N -0.110 120.215 120.300 0.042 0.000 2.403 6 Y HA 0.200 4.750 4.550 -0.000 0.000 0.323 6 Y C 0.361 176.335 175.900 0.124 0.000 1.226 6 Y CA -0.926 57.213 58.100 0.066 0.000 1.235 6 Y CB 1.442 39.932 38.460 0.050 0.000 1.248 6 Y HN 0.655 nan 8.280 nan 0.000 0.489 7 H N 1.428 120.595 119.070 0.161 0.000 2.488 7 H HA 0.335 4.891 4.556 -0.000 0.000 0.237 7 H C -1.676 173.680 175.328 0.047 0.000 1.395 7 H CA -0.560 55.538 56.048 0.083 0.000 1.491 7 H CB 0.419 30.211 29.762 0.051 0.000 1.567 7 H HN 0.370 nan 8.280 nan 0.000 0.508 8 V N 5.012 124.995 119.914 0.116 0.000 2.508 8 V HA -0.009 4.111 4.120 -0.000 0.000 0.281 8 V C 0.391 176.446 176.094 -0.065 0.000 1.041 8 V CA -0.184 62.115 62.300 -0.002 0.000 1.016 8 V CB 0.631 32.489 31.823 0.059 0.000 0.984 8 V HN 0.644 nan 8.190 nan 0.000 0.478 9 K N 7.235 127.559 120.400 -0.127 0.000 2.270 9 K HA 0.472 4.792 4.320 -0.000 0.000 0.276 9 K C -2.203 174.368 176.600 -0.048 0.000 1.023 9 K CA -1.217 54.997 56.287 -0.122 0.000 0.955 9 K CB 0.361 32.780 32.500 -0.134 0.000 0.975 9 K HN 0.496 nan 8.250 nan 0.000 0.471 10 P HA 0.235 nan 4.420 nan 0.000 0.269 10 P C 0.081 177.375 177.300 -0.011 0.000 1.215 10 P CA 0.031 63.128 63.100 -0.005 0.000 0.780 10 P CB 0.964 32.667 31.700 0.005 0.000 0.898 11 G N 0.833 109.631 108.800 -0.004 0.000 2.320 11 G HA2 0.165 4.125 3.960 -0.000 0.000 0.274 11 G HA3 0.165 4.125 3.960 -0.000 0.000 0.274 11 G C -2.003 172.895 174.900 -0.003 0.000 1.324 11 G CA -0.714 44.383 45.100 -0.006 0.000 0.957 11 G HN 0.616 nan 8.290 nan 0.000 0.481 12 Q N -1.026 118.771 119.800 -0.005 0.000 2.456 12 Q HA 0.664 5.004 4.340 -0.000 0.000 0.284 12 Q C -1.096 174.902 176.000 -0.004 0.000 1.061 12 Q CA -1.023 54.778 55.803 -0.003 0.000 0.799 12 Q CB 2.731 31.468 28.738 -0.002 0.000 1.445 12 Q HN 0.489 nan 8.270 nan 0.000 0.411 13 I N 1.194 121.763 120.570 -0.002 0.000 2.433 13 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 13 I C -0.399 175.718 176.117 0.001 0.000 1.001 13 I CA -0.608 60.691 61.300 -0.001 0.000 1.119 13 I CB 1.426 39.427 38.000 0.001 0.000 1.289 13 I HN 0.678 nan 8.210 nan 0.000 0.438 14 A N 7.851 130.671 122.820 0.000 0.000 2.289 14 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 14 A C -0.295 177.291 177.584 0.004 0.000 1.208 14 A CA -0.407 51.631 52.037 0.001 0.000 0.845 14 A CB 0.372 19.371 19.000 -0.001 0.000 1.125 14 A HN 0.690 nan 8.150 nan 0.000 0.517 15 L N 1.841 123.068 121.223 0.006 0.000 2.343 15 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 15 L C 0.303 177.179 176.870 0.009 0.000 1.056 15 L CA -0.753 54.094 54.840 0.012 0.000 0.804 15 L CB 0.811 42.880 42.059 0.016 0.000 1.203 15 L HN 0.944 nan 8.230 nan 0.000 0.440 16 N N -0.310 118.399 118.700 0.015 0.000 2.714 16 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 16 N C -0.211 175.301 175.510 0.004 0.000 1.014 16 N CA 0.733 53.789 53.050 0.011 0.000 0.735 16 N CB -1.130 37.357 38.487 -0.000 0.000 0.924 16 N HN 0.860 nan 8.380 nan 0.000 0.540 17 T N -2.927 111.630 114.554 0.006 0.000 2.918 17 T HA 0.456 4.806 4.350 -0.000 0.000 0.302 17 T C 1.465 176.166 174.700 0.003 0.000 1.045 17 T CA 0.019 62.121 62.100 0.003 0.000 1.114 17 T CB 1.710 70.579 68.868 0.002 0.000 0.965 17 T HN 0.860 nan 8.240 nan 0.000 0.540 18 G N 1.851 110.653 108.800 0.002 0.000 2.176 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 18 G C 0.007 174.908 174.900 0.001 0.000 1.024 18 G CA 0.122 45.223 45.100 0.002 0.000 0.755 18 G HN 0.970 nan 8.290 nan 0.000 0.507 19 R N -0.438 120.062 120.500 0.001 0.000 2.750 19 R HA 0.722 5.062 4.340 -0.000 0.000 0.281 19 R C 0.484 176.789 176.300 0.008 0.000 0.972 19 R CA -0.272 55.826 56.100 -0.004 0.000 0.912 19 R CB 1.606 31.897 30.300 -0.014 0.000 1.187 19 R HN 0.607 nan 8.270 nan 0.000 0.464 20 A N 1.388 124.215 122.820 0.012 0.000 2.511 20 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 20 A C 0.141 177.809 177.584 0.140 0.000 1.069 20 A CA 0.329 52.405 52.037 0.066 0.000 0.763 20 A CB 0.006 19.052 19.000 0.076 0.000 1.001 20 A HN 0.745 nan 8.150 nan 0.000 0.498 21 T N -1.566 113.075 114.554 0.146 0.000 2.883 21 T HA 0.690 5.040 4.350 -0.000 0.000 0.296 21 T C -0.473 174.247 174.700 0.033 0.000 1.117 21 T CA -0.198 61.979 62.100 0.129 0.000 1.006 21 T CB 0.947 69.834 68.868 0.031 0.000 1.191 21 T HN 2.085 nan 8.240 nan 0.000 0.508 22 C N 0.469 119.709 119.300 -0.099 0.000 3.171 22 C HA 0.816 5.276 4.460 -0.000 0.000 0.336 22 C C -0.897 173.971 174.990 -0.203 0.000 1.198 22 C CA -1.103 57.803 59.018 -0.186 0.000 1.319 22 C CB 0.975 28.518 27.740 -0.327 0.000 1.682 22 C HN 1.213 nan 8.230 nan 0.000 0.497 23 R N 1.799 122.208 120.500 -0.151 0.000 2.474 23 R HA 0.864 5.204 4.340 -0.000 0.000 0.295 23 R C -1.156 175.066 176.300 -0.131 0.000 0.980 23 R CA -0.594 55.423 56.100 -0.137 0.000 0.934 23 R CB 1.919 32.165 30.300 -0.089 0.000 1.101 23 R HN 0.670 nan 8.270 nan 0.000 0.469 24 V N 2.487 122.321 119.914 -0.134 0.000 2.808 24 V HA 0.210 4.330 4.120 -0.000 0.000 0.308 24 V C -0.374 175.696 176.094 -0.039 0.000 1.099 24 V CA -0.963 61.289 62.300 -0.080 0.000 0.920 24 V CB 2.429 34.188 31.823 -0.108 0.000 1.014 24 V HN 0.463 nan 8.190 nan 0.000 0.425 25 V N 5.096 125.025 119.914 0.024 0.000 2.461 25 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 25 V C -0.091 176.069 176.094 0.110 0.000 1.047 25 V CA -0.186 62.150 62.300 0.060 0.000 0.955 25 V CB 1.518 33.378 31.823 0.061 0.000 0.988 25 V HN 0.620 nan 8.190 nan 0.000 0.471 26 V N 4.519 124.511 119.914 0.130 0.000 2.680 26 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 26 V C -0.326 175.868 176.094 0.167 0.000 1.052 26 V CA -0.705 61.672 62.300 0.129 0.000 0.908 26 V CB 2.034 33.848 31.823 -0.015 0.000 1.001 26 V HN 0.934 nan 8.190 nan 0.000 0.431 27 E N 2.706 122.999 120.200 0.154 0.000 2.246 27 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 27 E C -1.127 175.597 176.600 0.207 0.000 0.880 27 E CA -0.747 55.775 56.400 0.202 0.000 0.762 27 E CB 1.528 31.387 29.700 0.265 0.000 1.180 27 E HN 0.686 nan 8.360 nan 0.000 0.416 28 N N 2.698 121.491 118.700 0.155 0.000 2.402 28 N HA 0.052 4.792 4.740 -0.000 0.000 0.252 28 N C -0.346 175.247 175.510 0.138 0.000 1.118 28 N CA 0.294 53.413 53.050 0.114 0.000 0.945 28 N CB 0.453 39.012 38.487 0.119 0.000 1.147 28 N HN 0.519 nan 8.380 nan 0.000 0.495 29 H N 0.861 119.930 119.070 -0.002 0.000 2.539 29 H HA 0.308 4.864 4.556 -0.000 0.000 0.269 29 H C 1.095 176.423 175.328 -0.000 0.000 0.980 29 H CA 0.249 56.298 56.048 0.001 0.000 1.152 29 H CB 0.232 29.989 29.762 -0.008 0.000 1.407 29 H HN 0.557 nan 8.280 nan 0.000 0.564 30 G N 0.028 108.884 108.800 0.093 0.000 2.580 30 G HA2 0.103 4.063 3.960 -0.000 0.000 0.278 30 G HA3 0.103 4.063 3.960 -0.000 0.000 0.278 30 G C 0.297 175.217 174.900 0.033 0.000 1.212 30 G CA -0.198 44.933 45.100 0.052 0.000 0.939 30 G HN 0.370 nan 8.290 nan 0.000 0.513 31 D N -1.512 118.903 120.400 0.024 0.000 2.340 31 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 31 D C 0.783 177.095 176.300 0.020 0.000 1.081 31 D CA -0.053 53.957 54.000 0.017 0.000 0.842 31 D CB 0.391 41.199 40.800 0.013 0.000 0.934 31 D HN 0.226 nan 8.370 nan 0.000 0.511 32 R N 0.710 121.226 120.500 0.025 0.000 2.750 32 R HA 0.466 4.806 4.340 -0.000 0.000 0.281 32 R C -2.621 173.702 176.300 0.039 0.000 0.972 32 R CA -1.920 54.197 56.100 0.027 0.000 0.912 32 R CB 2.241 32.554 30.300 0.021 0.000 1.187 32 R HN -0.030 nan 8.270 nan 0.000 0.464 33 P HA 0.108 nan 4.420 nan 0.000 0.269 33 P C -0.721 176.620 177.300 0.068 0.000 1.209 33 P CA 0.277 63.416 63.100 0.065 0.000 0.776 33 P CB 0.936 32.668 31.700 0.053 0.000 0.876 34 I N 1.647 122.284 120.570 0.111 0.000 2.499 34 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 34 I C 0.042 176.266 176.117 0.179 0.000 1.048 34 I CA -0.636 60.720 61.300 0.094 0.000 1.062 34 I CB 2.399 40.420 38.000 0.036 0.000 1.238 34 I HN 0.309 nan 8.210 nan 0.000 0.426 35 Q N 5.281 125.148 119.800 0.111 0.000 2.325 35 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 35 Q C -1.768 174.287 176.000 0.091 0.000 1.020 35 Q CA -0.612 55.268 55.803 0.130 0.000 0.785 35 Q CB 2.426 31.210 28.738 0.076 0.000 1.259 35 Q HN 0.513 nan 8.270 nan 0.000 0.452 36 V N 2.959 122.970 119.914 0.163 0.000 2.435 36 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 36 V C 0.630 176.826 176.094 0.169 0.000 1.030 36 V CA -0.551 61.823 62.300 0.123 0.000 0.881 36 V CB 1.532 33.493 31.823 0.231 0.000 0.983 36 V HN 0.879 nan 8.190 nan 0.000 0.445 37 G N 1.962 110.871 108.800 0.181 0.000 2.507 37 G HA2 0.366 4.326 3.960 -0.000 0.000 0.271 37 G HA3 0.366 4.326 3.960 -0.000 0.000 0.271 37 G C 1.146 176.213 174.900 0.280 0.000 1.189 37 G CA 0.314 45.552 45.100 0.230 0.000 0.859 37 G HN 0.948 nan 8.290 nan 0.000 0.542 38 S N -0.071 115.785 115.700 0.259 0.000 2.402 38 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 38 S C 1.508 176.214 174.600 0.177 0.000 1.030 38 S CA 1.839 60.173 58.200 0.223 0.000 1.003 38 S CB -0.336 63.029 63.200 0.275 0.000 0.813 38 S HN 0.634 nan 8.310 nan 0.000 0.477 39 H N -1.103 118.133 119.070 0.277 0.000 2.594 39 H HA 0.408 4.964 4.556 -0.000 0.000 0.279 39 H C -0.400 175.236 175.328 0.513 0.000 1.042 39 H CA -0.789 55.481 56.048 0.369 0.000 1.177 39 H CB -0.209 29.750 29.762 0.328 0.000 1.524 39 H HN 0.542 nan 8.280 nan 0.000 0.537 40 Y N 1.623 122.179 120.300 0.426 0.000 2.346 40 Y HA 0.017 4.567 4.550 -0.000 0.000 0.330 40 Y C 0.739 176.779 175.900 0.233 0.000 1.178 40 Y CA -0.313 58.054 58.100 0.445 0.000 1.331 40 Y CB 0.305 38.980 38.460 0.358 0.000 1.253 40 Y HN 0.283 nan 8.280 nan 0.000 0.529 41 H N 7.386 126.070 119.070 -0.643 0.000 3.215 41 H HA -0.083 4.473 4.556 -0.000 0.000 0.253 41 H C 0.543 175.832 175.328 -0.065 0.000 1.102 41 H CA 0.043 55.789 56.048 -0.503 0.000 1.482 41 H CB 0.106 29.182 29.762 -1.143 0.000 1.542 41 H HN 0.954 nan 8.280 nan 0.000 0.498 42 F N 4.386 124.256 119.950 -0.133 0.000 2.154 42 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 42 F C 2.346 178.135 175.800 -0.020 0.000 1.087 42 F CA 1.606 59.579 58.000 -0.045 0.000 1.274 42 F CB -0.250 38.678 39.000 -0.120 0.000 1.009 42 F HN 0.717 nan 8.300 nan 0.000 0.485 43 A N -0.796 121.853 122.820 -0.285 0.000 2.178 43 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 43 A C 1.656 179.111 177.584 -0.214 0.000 1.157 43 A CA 1.546 53.449 52.037 -0.223 0.000 0.689 43 A CB -0.597 18.195 19.000 -0.347 0.000 0.787 43 A HN 0.551 nan 8.150 nan 0.000 0.465 44 E N -0.026 120.052 120.200 -0.205 0.000 2.651 44 E HA 0.194 4.544 4.350 -0.000 0.000 0.208 44 E C 0.181 176.941 176.600 0.266 0.000 0.997 44 E CA -0.204 56.222 56.400 0.042 0.000 1.020 44 E CB 0.530 30.297 29.700 0.112 0.000 1.052 44 E HN 0.542 nan 8.360 nan 0.000 0.465 45 V N -0.865 119.131 119.914 0.137 0.000 3.546 45 V HA 0.119 4.239 4.120 -0.000 0.000 0.296 45 V C 0.730 176.789 176.094 -0.058 0.000 1.082 45 V CA -1.130 61.150 62.300 -0.034 0.000 1.086 45 V CB 0.510 32.094 31.823 -0.397 0.000 1.174 45 V HN 0.107 nan 8.190 nan 0.000 0.464 46 N N 1.879 120.508 118.700 -0.118 0.000 2.217 46 N HA 0.014 4.754 4.740 -0.000 0.000 0.268 46 N C -1.671 173.792 175.510 -0.079 0.000 1.290 46 N CA -0.672 52.332 53.050 -0.076 0.000 0.831 46 N CB 0.932 39.366 38.487 -0.088 0.000 1.057 46 N HN 0.511 nan 8.380 nan 0.000 0.481 47 P HA -0.079 nan 4.420 nan 0.000 0.223 47 P C 0.571 177.818 177.300 -0.088 0.000 1.144 47 P CA 1.129 64.178 63.100 -0.085 0.000 0.783 47 P CB 0.133 31.797 31.700 -0.060 0.000 0.771 48 A N -1.033 121.752 122.820 -0.058 0.000 2.119 48 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 48 A C 1.065 178.633 177.584 -0.027 0.000 1.153 48 A CA 0.545 52.565 52.037 -0.028 0.000 0.692 48 A CB -0.961 18.040 19.000 0.001 0.000 0.799 48 A HN 0.143 nan 8.150 nan 0.000 0.458 49 L N 0.950 122.134 121.223 -0.065 0.000 2.315 49 L HA 0.179 4.519 4.340 -0.000 0.000 0.283 49 L C 0.375 177.251 176.870 0.010 0.000 1.089 49 L CA -0.175 54.636 54.840 -0.048 0.000 0.833 49 L CB 0.792 42.761 42.059 -0.151 0.000 1.170 49 L HN 0.205 nan 8.230 nan 0.000 0.442 50 K N 5.777 126.177 120.400 0.000 0.000 2.234 50 K HA 0.547 4.867 4.320 -0.000 0.000 0.277 50 K C -1.000 175.671 176.600 0.118 0.000 1.038 50 K CA -0.321 55.903 56.287 -0.105 0.000 0.888 50 K CB 0.686 32.969 32.500 -0.363 0.000 1.091 50 K HN 0.439 nan 8.250 nan 0.000 0.467 51 F N -0.068 119.818 119.950 -0.106 0.000 2.926 51 F HA 0.239 4.766 4.527 -0.000 0.000 0.321 51 F C -1.164 174.604 175.800 -0.053 0.000 1.168 51 F CA -1.395 56.575 58.000 -0.051 0.000 0.890 51 F CB 0.616 39.617 39.000 0.003 0.000 1.357 51 F HN 0.240 nan 8.300 nan 0.000 0.468 52 D N 1.659 122.130 120.400 0.119 0.000 2.416 52 D HA 0.206 4.846 4.640 -0.000 0.000 0.240 52 D C 1.100 177.376 176.300 -0.040 0.000 1.250 52 D CA -0.060 53.932 54.000 -0.013 0.000 0.967 52 D CB 0.582 41.413 40.800 0.051 0.000 1.059 52 D HN 0.479 nan 8.370 nan 0.000 0.512 53 R N 2.569 122.839 120.500 -0.385 0.000 2.127 53 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 53 R C 1.786 178.051 176.300 -0.058 0.000 1.134 53 R CA 0.711 56.604 56.100 -0.346 0.000 0.975 53 R CB -0.501 29.536 30.300 -0.439 0.000 0.865 53 R HN 0.581 nan 8.270 nan 0.000 0.447 54 Q N 0.866 120.636 119.800 -0.051 0.000 2.124 54 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 54 Q C 2.069 178.092 176.000 0.038 0.000 0.977 54 Q CA 1.743 57.545 55.803 -0.001 0.000 0.850 54 Q CB 0.096 28.825 28.738 -0.015 0.000 0.901 54 Q HN 0.247 nan 8.270 nan 0.000 0.429 55 Q N -0.188 119.632 119.800 0.033 0.000 2.172 55 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 55 Q C 1.437 177.409 176.000 -0.047 0.000 0.964 55 Q CA 1.521 57.318 55.803 -0.010 0.000 0.855 55 Q CB -0.247 28.470 28.738 -0.036 0.000 0.918 55 Q HN 0.382 nan 8.270 nan 0.000 0.444 56 A N 0.026 122.899 122.820 0.088 0.000 2.235 56 A HA 0.461 4.781 4.320 -0.000 0.000 0.208 56 A C 0.957 178.692 177.584 0.252 0.000 1.172 56 A CA 0.438 52.561 52.037 0.143 0.000 0.786 56 A CB -0.761 18.498 19.000 0.431 0.000 0.804 56 A HN 0.441 nan 8.150 nan 0.000 0.479 57 A N -0.210 122.757 122.820 0.245 0.000 2.537 57 A HA 0.429 4.749 4.320 -0.000 0.000 0.260 57 A C 1.558 179.397 177.584 0.425 0.000 1.082 57 A CA 0.635 52.860 52.037 0.314 0.000 0.765 57 A CB -1.025 18.101 19.000 0.210 0.000 1.019 57 A HN 1.941 nan 8.150 nan 0.000 0.507 58 G N 1.275 110.389 108.800 0.523 0.000 2.141 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 58 G C -0.129 174.673 174.900 -0.164 0.000 0.982 58 G CA 0.589 45.825 45.100 0.225 0.000 0.662 58 G HN 0.797 nan 8.290 nan 0.000 0.527 59 Y N 0.044 120.260 120.300 -0.140 0.000 2.528 59 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 59 Y C 0.864 176.437 175.900 -0.544 0.000 1.093 59 Y CA -0.657 57.220 58.100 -0.372 0.000 1.134 59 Y CB 1.477 39.826 38.460 -0.185 0.000 1.253 59 Y HN 0.457 nan 8.280 nan 0.000 0.478 60 R N 0.438 120.693 120.500 -0.408 0.000 2.869 60 R HA 0.690 5.030 4.340 -0.000 0.000 0.263 60 R C -1.922 174.249 176.300 -0.215 0.000 1.066 60 R CA -1.087 54.831 56.100 -0.302 0.000 0.960 60 R CB 0.991 31.034 30.300 -0.429 0.000 1.221 60 R HN 0.569 nan 8.270 nan 0.000 0.474 61 L N 1.660 122.788 121.223 -0.158 0.000 2.410 61 L HA 0.130 4.470 4.340 -0.000 0.000 0.273 61 L C 0.372 177.155 176.870 -0.145 0.000 1.152 61 L CA -0.342 54.384 54.840 -0.190 0.000 0.855 61 L CB 0.438 42.437 42.059 -0.099 0.000 1.129 61 L HN 0.627 nan 8.230 nan 0.000 0.463 62 N N 5.858 124.476 118.700 -0.137 0.000 3.178 62 N HA 0.225 4.965 4.740 -0.000 0.000 0.300 62 N C -0.870 174.602 175.510 -0.064 0.000 1.242 62 N CA -0.102 52.894 53.050 -0.091 0.000 1.192 62 N CB -0.329 38.112 38.487 -0.077 0.000 1.463 62 N HN 0.491 nan 8.380 nan 0.000 0.539 63 I N -2.120 118.424 120.570 -0.044 0.000 2.934 63 I HA 0.677 4.847 4.170 -0.000 0.000 0.306 63 I C -2.488 173.645 176.117 0.026 0.000 1.110 63 I CA -2.567 58.725 61.300 -0.012 0.000 1.019 63 I CB 2.086 40.082 38.000 -0.007 0.000 1.227 63 I HN -0.077 nan 8.210 nan 0.000 0.434 64 P HA 0.020 nan 4.420 nan 0.000 0.264 64 P C -0.110 177.254 177.300 0.107 0.000 1.183 64 P CA 0.083 63.220 63.100 0.061 0.000 0.763 64 P CB 0.425 32.151 31.700 0.044 0.000 0.807 65 A N 2.904 125.815 122.820 0.151 0.000 2.567 65 A HA 0.361 4.681 4.320 -0.000 0.000 0.240 65 A C 1.593 179.257 177.584 0.133 0.000 1.053 65 A CA 0.861 53.027 52.037 0.214 0.000 0.755 65 A CB -1.296 17.812 19.000 0.181 0.000 0.978 65 A HN 0.934 nan 8.150 nan 0.000 0.507 66 G N 1.573 110.463 108.800 0.151 0.000 2.217 66 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 66 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 66 G C 0.696 175.656 174.900 0.100 0.000 0.990 66 G CA 1.100 46.262 45.100 0.104 0.000 0.627 66 G HN 2.106 nan 8.290 nan 0.000 0.522 67 T N -1.532 113.083 114.554 0.101 0.000 2.849 67 T HA 0.911 5.261 4.350 -0.000 0.000 0.276 67 T C 0.225 174.977 174.700 0.086 0.000 0.971 67 T CA 0.672 62.817 62.100 0.075 0.000 0.949 67 T CB 2.154 71.053 68.868 0.051 0.000 1.093 67 T HN 1.933 nan 8.240 nan 0.000 0.545 68 A N -0.159 122.697 122.820 0.061 0.000 2.593 68 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 68 A C -1.254 176.347 177.584 0.027 0.000 1.126 68 A CA -0.853 51.225 52.037 0.069 0.000 0.695 68 A CB 1.633 20.680 19.000 0.077 0.000 1.290 68 A HN 0.883 nan 8.150 nan 0.000 0.414 69 V N 1.193 121.130 119.914 0.038 0.000 2.444 69 V HA 0.559 4.679 4.120 -0.000 0.000 0.294 69 V C 0.135 176.186 176.094 -0.070 0.000 1.022 69 V CA -0.539 61.720 62.300 -0.068 0.000 0.850 69 V CB 1.475 33.251 31.823 -0.077 0.000 0.992 69 V HN 0.946 nan 8.190 nan 0.000 0.426 70 R N 3.867 124.254 120.500 -0.188 0.000 2.486 70 R HA 0.651 4.991 4.340 -0.000 0.000 0.286 70 R C -1.751 174.358 176.300 -0.319 0.000 0.999 70 R CA -0.381 55.657 56.100 -0.104 0.000 0.993 70 R CB 1.073 31.342 30.300 -0.051 0.000 1.084 70 R HN 0.523 nan 8.270 nan 0.000 0.487 71 F N 2.788 122.747 119.950 0.015 0.000 2.577 71 F HA 0.292 4.819 4.527 -0.000 0.000 0.344 71 F C 0.062 175.870 175.800 0.012 0.000 1.145 71 F CA -0.896 57.114 58.000 0.017 0.000 0.996 71 F CB 1.631 40.648 39.000 0.028 0.000 1.248 71 F HN 0.364 nan 8.300 nan 0.000 0.447 72 E N 3.095 123.373 120.200 0.131 0.000 2.371 72 E HA 0.218 4.568 4.350 -0.000 0.000 0.257 72 E C -2.402 174.256 176.600 0.096 0.000 1.134 72 E CA -1.991 54.460 56.400 0.085 0.000 0.919 72 E CB 0.331 30.055 29.700 0.039 0.000 1.025 72 E HN 0.196 nan 8.360 nan 0.000 0.438 73 P HA -0.008 nan 4.420 nan 0.000 0.261 73 P C 0.594 177.910 177.300 0.027 0.000 1.183 73 P CA 1.255 64.381 63.100 0.043 0.000 0.761 73 P CB 0.284 31.998 31.700 0.025 0.000 0.785 74 G N 1.875 110.683 108.800 0.012 0.000 2.205 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 74 G C 0.309 175.221 174.900 0.020 0.000 0.980 74 G CA -0.148 44.937 45.100 -0.026 0.000 0.632 74 G HN 0.623 nan 8.290 nan 0.000 0.533 75 Q N 0.576 120.425 119.800 0.081 0.000 2.332 75 Q HA 0.497 4.837 4.340 -0.000 0.000 0.263 75 Q C 0.115 176.226 176.000 0.185 0.000 0.979 75 Q CA 0.157 56.030 55.803 0.117 0.000 0.885 75 Q CB 0.392 29.208 28.738 0.130 0.000 1.218 75 Q HN 0.411 nan 8.270 nan 0.000 0.405 76 K N 3.360 123.845 120.400 0.141 0.000 2.397 76 K HA 0.535 4.855 4.320 -0.000 0.000 0.253 76 K C -1.443 175.239 176.600 0.136 0.000 0.932 76 K CA -0.706 55.677 56.287 0.159 0.000 0.795 76 K CB 1.090 33.651 32.500 0.100 0.000 1.159 76 K HN 0.779 nan 8.250 nan 0.000 0.424 77 R N 1.049 121.656 120.500 0.178 0.000 2.712 77 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 77 R C -1.642 174.718 176.300 0.100 0.000 1.032 77 R CA -1.100 55.060 56.100 0.100 0.000 0.874 77 R CB 1.151 31.465 30.300 0.023 0.000 1.256 77 R HN 0.507 nan 8.270 nan 0.000 0.468 78 E N 1.967 122.185 120.200 0.030 0.000 2.134 78 E HA 0.384 4.734 4.350 -0.000 0.000 0.278 78 E C -0.625 175.952 176.600 -0.039 0.000 0.959 78 E CA -0.938 55.462 56.400 0.000 0.000 0.783 78 E CB 1.685 31.376 29.700 -0.016 0.000 1.095 78 E HN 0.491 nan 8.360 nan 0.000 0.399 79 V N 1.133 121.000 119.914 -0.077 0.000 2.881 79 V HA 0.569 4.689 4.120 -0.000 0.000 0.316 79 V C -0.366 175.608 176.094 -0.199 0.000 1.070 79 V CA -0.919 61.291 62.300 -0.149 0.000 0.976 79 V CB 1.715 33.404 31.823 -0.223 0.000 1.038 79 V HN 0.781 nan 8.190 nan 0.000 0.446 80 E N 1.815 121.899 120.200 -0.193 0.000 2.166 80 E HA 0.593 4.943 4.350 -0.000 0.000 0.275 80 E C -1.711 174.755 176.600 -0.223 0.000 0.941 80 E CA -0.782 55.511 56.400 -0.178 0.000 0.784 80 E CB 1.685 31.317 29.700 -0.113 0.000 1.115 80 E HN 0.654 nan 8.360 nan 0.000 0.399 81 L N 3.891 124.981 121.223 -0.222 0.000 2.330 81 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 81 L C -0.680 176.212 176.870 0.037 0.000 1.013 81 L CA -0.881 53.855 54.840 -0.174 0.000 0.816 81 L CB 1.691 43.584 42.059 -0.278 0.000 1.287 81 L HN 0.431 nan 8.230 nan 0.000 0.435 82 V N 1.855 121.812 119.914 0.071 0.000 2.656 82 V HA 0.853 4.973 4.120 -0.000 0.000 0.307 82 V C -0.221 175.805 176.094 -0.113 0.000 1.051 82 V CA -0.710 61.618 62.300 0.047 0.000 0.893 82 V CB 1.908 33.702 31.823 -0.048 0.000 0.999 82 V HN 0.929 nan 8.190 nan 0.000 0.426 83 A N 5.667 128.283 122.820 -0.340 0.000 2.425 83 A HA 0.601 4.921 4.320 -0.000 0.000 0.249 83 A C -0.269 177.131 177.584 -0.307 0.000 1.084 83 A CA -0.115 51.482 52.037 -0.732 0.000 0.781 83 A CB -0.055 18.473 19.000 -0.786 0.000 1.019 83 A HN 0.686 nan 8.150 nan 0.000 0.490 84 F N 0.588 120.379 119.950 -0.265 0.000 2.539 84 F HA 0.370 4.897 4.527 -0.000 0.000 0.340 84 F C 1.042 176.772 175.800 -0.117 0.000 1.185 84 F CA 0.898 58.816 58.000 -0.136 0.000 1.333 84 F CB 0.582 39.515 39.000 -0.111 0.000 1.152 84 F HN 0.784 nan 8.300 nan 0.000 0.602 85 A N 0.920 123.838 122.820 0.163 0.000 3.822 85 A HA 0.841 5.161 4.320 -0.000 0.000 0.181 85 A C 0.843 178.426 177.584 -0.001 0.000 0.902 85 A CA -0.081 51.985 52.037 0.049 0.000 0.825 85 A CB -0.161 18.858 19.000 0.031 0.000 1.447 85 A HN 1.462 nan 8.150 nan 0.000 0.732 86 G N -0.732 108.036 108.800 -0.053 0.000 2.561 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.289 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.289 86 G C 0.524 175.338 174.900 -0.145 0.000 1.169 86 G CA 1.191 46.190 45.100 -0.168 0.000 0.980 86 G HN 1.154 nan 8.290 nan 0.000 0.550 87 H N 1.487 120.555 119.070 -0.004 0.000 2.548 87 H HA 0.327 4.883 4.556 -0.000 0.000 0.265 87 H C 1.240 176.562 175.328 -0.009 0.000 0.969 87 H CA 0.243 56.292 56.048 0.002 0.000 1.155 87 H CB 0.149 29.922 29.762 0.018 0.000 1.394 87 H HN 0.520 nan 8.280 nan 0.000 0.570 88 R N 0.143 120.680 120.500 0.061 0.000 3.209 88 R HA -0.142 4.197 4.340 -0.000 0.000 0.252 88 R C -1.005 175.289 176.300 -0.010 0.000 0.958 88 R CA 0.306 56.415 56.100 0.016 0.000 0.651 88 R CB -1.644 28.675 30.300 0.032 0.000 1.142 88 R HN 0.337 nan 8.270 nan 0.000 0.441 89 A N 0.502 123.309 122.820 -0.022 0.000 2.319 89 A HA 0.596 4.916 4.320 -0.000 0.000 0.310 89 A C -0.006 177.476 177.584 -0.170 0.000 1.152 89 A CA -0.541 51.458 52.037 -0.064 0.000 0.783 89 A CB 1.557 20.648 19.000 0.152 0.000 1.184 89 A HN 0.079 nan 8.150 nan 0.000 0.474 90 V N 3.033 122.733 119.914 -0.357 0.000 2.370 90 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 90 V C -0.940 174.911 176.094 -0.406 0.000 1.029 90 V CA 0.006 62.126 62.300 -0.299 0.000 0.870 90 V CB 0.265 31.845 31.823 -0.406 0.000 0.984 90 V HN 0.702 nan 8.190 nan 0.000 0.451 91 F N 3.052 123.040 119.950 0.062 0.000 2.547 91 F HA 0.838 5.364 4.527 -0.000 0.000 0.316 91 F C 0.745 176.497 175.800 -0.080 0.000 1.121 91 F CA 0.494 58.500 58.000 0.010 0.000 0.911 91 F CB 2.176 41.152 39.000 -0.041 0.000 1.179 91 F HN 0.840 nan 8.300 nan 0.000 0.443 92 G N 2.031 110.888 108.800 0.095 0.000 2.418 92 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.206 92 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.206 92 G C -0.124 174.746 174.900 -0.050 0.000 1.202 92 G CA -0.249 44.762 45.100 -0.148 0.000 1.061 92 G HN 0.830 nan 8.290 nan 0.000 0.563 93 F N -1.200 118.757 119.950 0.012 0.000 2.192 93 F HA -0.287 4.240 4.527 -0.000 0.000 0.317 93 F C 2.231 178.085 175.800 0.090 0.000 1.454 93 F CA 2.073 60.073 58.000 -0.000 0.000 0.932 93 F CB -0.968 37.950 39.000 -0.137 0.000 4.108 93 F HN 0.550 nan 8.300 nan 0.000 0.138 94 R N 1.592 122.289 120.500 0.328 0.000 2.334 94 R HA 0.356 4.696 4.340 -0.000 0.000 0.220 94 R C 1.127 177.514 176.300 0.145 0.000 0.917 94 R CA 0.626 56.846 56.100 0.201 0.000 1.073 94 R CB 0.062 30.467 30.300 0.175 0.000 1.056 94 R HN 0.916 nan 8.270 nan 0.000 0.506 95 G N 1.677 110.574 108.800 0.161 0.000 2.198 95 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 95 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 95 G C 0.426 175.378 174.900 0.087 0.000 1.025 95 G CA 0.436 45.603 45.100 0.112 0.000 0.769 95 G HN 0.455 nan 8.290 nan 0.000 0.507 96 E N -1.373 118.890 120.200 0.103 0.000 2.230 96 E HA 0.186 4.536 4.350 -0.000 0.000 0.192 96 E C 2.418 179.044 176.600 0.043 0.000 0.987 96 E CA 0.993 57.435 56.400 0.070 0.000 0.841 96 E CB 0.341 30.088 29.700 0.078 0.000 0.783 96 E HN 0.661 nan 8.360 nan 0.000 0.481 97 V N -0.756 119.174 119.914 0.026 0.000 2.840 97 V HA 0.016 4.136 4.120 -0.000 0.000 0.234 97 V C 0.233 176.238 176.094 -0.148 0.000 1.159 97 V CA 0.196 62.464 62.300 -0.055 0.000 1.194 97 V CB 0.355 32.129 31.823 -0.081 0.000 0.971 97 V HN 0.190 nan 8.190 nan 0.000 0.494 98 M N 1.058 120.518 119.600 -0.233 0.000 2.212 98 M HA -0.098 4.382 4.480 -0.000 0.000 0.193 98 M C 0.293 176.183 176.300 -0.683 0.000 0.493 98 M CA 1.311 56.382 55.300 -0.383 0.000 0.427 98 M CB -2.860 29.727 32.600 -0.023 0.000 1.120 98 M HN 0.967 nan 8.290 nan 0.000 0.929 99 G N -0.454 107.739 108.800 -1.012 0.000 2.317 99 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 99 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 99 G C -3.364 171.271 174.900 -0.442 0.000 1.287 99 G CA -0.804 43.897 45.100 -0.665 0.000 0.850 99 G HN 0.114 nan 8.290 nan 0.000 0.515 100 P HA 0.569 nan 4.420 nan 0.000 0.271 100 P C -0.321 176.929 177.300 -0.084 0.000 1.216 100 P CA 0.372 63.414 63.100 -0.097 0.000 0.776 100 P CB 1.979 33.662 31.700 -0.029 0.000 0.881 101 L N 0.000 121.188 121.223 -0.058 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 101 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502