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 1fl7_1_A DATA FIRST_RESID 5 DATA SEQUENCE QDcPEcTLQE NPFFSQPGAP ILQcMGccFS RAYPTPLRSK KTMLVQKNVT DATA SEQUENCE SESTccVAKS YNRVTVMGGF KVENHTAcHc STcYYH 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.007 176.000 0.012 0.000 1.003 5 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 5 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 6 D N 0.012 120.420 120.400 0.014 0.000 2.144 6 D HA -0.027 4.613 4.640 0.000 0.000 0.199 6 D C 0.700 177.006 176.300 0.009 0.000 0.984 6 D CA 0.848 54.854 54.000 0.011 0.000 0.834 6 D CB 0.159 40.966 40.800 0.012 0.000 0.955 6 D HN 0.099 nan 8.370 nan 0.000 0.465 7 c N 2.389 120.997 118.600 0.013 0.000 2.801 7 c HA 0.298 4.868 4.570 0.000 0.000 0.296 7 c C -2.350 171.750 174.090 0.018 0.000 1.054 7 c CA -1.635 54.702 56.329 0.012 0.000 1.442 7 c CB -0.033 42.484 42.510 0.012 0.000 1.860 7 c HN 0.121 nan 8.230 nan 0.000 0.459 8 P HA -0.000 nan 4.420 nan 0.000 0.262 8 P C -0.240 177.073 177.300 0.021 0.000 1.182 8 P CA 0.714 63.824 63.100 0.017 0.000 0.761 8 P CB 0.613 32.320 31.700 0.012 0.000 0.795 9 E N 2.625 122.841 120.200 0.026 0.000 2.415 9 E HA -0.005 4.345 4.350 0.000 0.000 0.263 9 E C -0.084 176.533 176.600 0.030 0.000 0.995 9 E CA -0.612 55.807 56.400 0.032 0.000 0.915 9 E CB 0.335 30.055 29.700 0.034 0.000 0.951 9 E HN 0.594 nan 8.360 nan 0.000 0.449 10 c N 5.326 123.945 118.600 0.031 0.000 2.271 10 c HA 0.068 4.638 4.570 0.000 0.000 0.397 10 c C 0.148 174.261 174.090 0.039 0.000 1.533 10 c CA 0.478 56.825 56.329 0.030 0.000 1.433 10 c CB -1.705 40.821 42.510 0.026 0.000 2.511 10 c HN 0.734 nan 8.230 nan 0.000 0.610 11 T N 5.235 119.813 114.554 0.040 0.000 2.645 11 T HA 0.531 4.881 4.350 0.000 0.000 0.300 11 T C -1.027 173.706 174.700 0.054 0.000 1.210 11 T CA -0.621 61.507 62.100 0.046 0.000 1.034 11 T CB 0.666 69.555 68.868 0.035 0.000 1.537 11 T HN 0.527 nan 8.240 nan 0.000 0.492 12 L N 2.016 123.272 121.223 0.056 0.000 2.375 12 L HA 0.614 4.954 4.340 0.000 0.000 0.271 12 L C 0.098 176.987 176.870 0.031 0.000 1.107 12 L CA -0.207 54.669 54.840 0.060 0.000 0.806 12 L CB 0.597 42.697 42.059 0.067 0.000 1.146 12 L HN 0.375 nan 8.230 nan 0.000 0.447 13 Q N 1.235 121.045 119.800 0.016 0.000 2.379 13 Q HA 0.357 4.697 4.340 0.000 0.000 0.278 13 Q C -1.162 174.827 176.000 -0.018 0.000 1.068 13 Q CA -0.690 55.110 55.803 -0.005 0.000 0.816 13 Q CB 2.324 31.051 28.738 -0.018 0.000 1.387 13 Q HN 0.535 nan 8.270 nan 0.000 0.413 14 E N 1.346 121.533 120.200 -0.021 0.000 2.376 14 E HA 0.029 4.379 4.350 0.000 0.000 0.266 14 E C -0.207 176.361 176.600 -0.053 0.000 1.009 14 E CA 0.023 56.409 56.400 -0.023 0.000 0.902 14 E CB 0.541 30.232 29.700 -0.014 0.000 0.972 14 E HN 0.375 nan 8.360 nan 0.000 0.439 15 N N 5.340 124.016 118.700 -0.039 0.000 2.469 15 N HA 0.080 4.820 4.740 0.000 0.000 0.239 15 N C -1.548 173.926 175.510 -0.060 0.000 1.053 15 N CA -1.640 51.369 53.050 -0.068 0.000 0.937 15 N CB 0.790 39.295 38.487 0.030 0.000 1.163 15 N HN 0.246 nan 8.380 nan 0.000 0.509 16 P HA -0.235 nan 4.420 nan 0.000 0.216 16 P C 0.864 178.171 177.300 0.011 0.000 1.153 16 P CA 1.522 64.545 63.100 -0.128 0.000 0.858 16 P CB -0.099 31.472 31.700 -0.216 0.000 0.789 17 F N -1.944 117.969 119.950 -0.060 0.000 2.333 17 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 17 F C 1.733 177.272 175.800 -0.434 0.000 1.083 17 F CA 0.477 58.308 58.000 -0.282 0.000 1.395 17 F CB -0.562 38.178 39.000 -0.433 0.000 1.056 17 F HN -0.144 nan 8.300 nan 0.000 0.529 18 F N -1.581 118.482 119.950 0.188 0.000 2.767 18 F HA 0.182 4.709 4.527 -0.000 0.000 0.323 18 F C 1.198 177.051 175.800 0.089 0.000 1.091 18 F CA -0.319 57.774 58.000 0.155 0.000 1.192 18 F CB -0.120 38.969 39.000 0.149 0.000 1.056 18 F HN -0.351 nan 8.300 nan 0.000 0.571 19 S N 0.732 116.557 115.700 0.208 0.000 2.584 19 S HA 0.383 4.853 4.470 0.000 0.000 0.270 19 S C -0.228 174.430 174.600 0.096 0.000 1.346 19 S CA 0.142 58.416 58.200 0.123 0.000 1.018 19 S CB 0.710 63.950 63.200 0.068 0.000 0.899 19 S HN 0.325 nan 8.310 nan 0.000 0.542 20 Q N 1.116 120.959 119.800 0.072 0.000 2.462 20 Q HA 0.390 4.730 4.340 0.000 0.000 0.285 20 Q C -2.761 173.262 176.000 0.038 0.000 1.035 20 Q CA -2.151 53.684 55.803 0.053 0.000 0.799 20 Q CB 1.845 30.615 28.738 0.053 0.000 1.452 20 Q HN 0.402 nan 8.270 nan 0.000 0.404 21 P HA -0.136 nan 4.420 nan 0.000 0.261 21 P C 0.614 177.927 177.300 0.022 0.000 1.165 21 P CA 1.917 65.030 63.100 0.022 0.000 0.759 21 P CB 0.238 31.948 31.700 0.017 0.000 0.772 22 G N 2.875 111.687 108.800 0.020 0.000 2.530 22 G HA2 -0.318 3.642 3.960 0.000 0.000 0.247 22 G HA3 -0.318 3.642 3.960 0.000 0.000 0.247 22 G C 0.429 175.343 174.900 0.023 0.000 1.067 22 G CA 0.289 45.401 45.100 0.019 0.000 0.650 22 G HN 0.912 nan 8.290 nan 0.000 0.531 23 A N 1.385 124.221 122.820 0.028 0.000 2.508 23 A HA 0.795 5.115 4.320 0.000 0.000 0.336 23 A C -1.464 176.145 177.584 0.042 0.000 1.360 23 A CA -0.659 51.398 52.037 0.033 0.000 0.841 23 A CB 1.366 20.387 19.000 0.035 0.000 1.136 23 A HN 0.271 nan 8.150 nan 0.000 0.489 24 P HA 0.434 nan 4.420 nan 0.000 0.333 24 P C -0.158 177.171 177.300 0.049 0.000 1.343 24 P CA -0.394 62.731 63.100 0.042 0.000 0.761 24 P CB 0.608 32.326 31.700 0.030 0.000 1.701 25 I N -1.703 118.891 120.570 0.040 0.000 2.617 25 I HA 0.174 4.344 4.170 0.000 0.000 0.269 25 I C -1.509 174.604 176.117 -0.007 0.000 1.315 25 I CA -0.493 60.822 61.300 0.025 0.000 1.162 25 I CB -0.016 38.012 38.000 0.046 0.000 1.451 25 I HN 0.049 nan 8.210 nan 0.000 0.454 26 L N 5.849 127.069 121.223 -0.005 0.000 2.453 26 L HA 0.473 4.813 4.340 0.000 0.000 0.261 26 L C -0.054 176.764 176.870 -0.087 0.000 1.179 26 L CA -0.066 54.769 54.840 -0.008 0.000 0.813 26 L CB 0.935 43.021 42.059 0.045 0.000 1.110 26 L HN 0.623 nan 8.230 nan 0.000 0.466 27 Q N 0.332 120.096 119.800 -0.060 0.000 2.340 27 Q HA 0.378 4.719 4.340 0.000 0.000 0.276 27 Q C -1.792 174.271 176.000 0.106 0.000 1.048 27 Q CA -0.703 55.028 55.803 -0.120 0.000 0.832 27 Q CB 2.342 30.976 28.738 -0.173 0.000 1.373 27 Q HN 0.728 nan 8.270 nan 0.000 0.409 28 c N 4.531 123.328 118.600 0.329 0.000 2.452 28 c HA 0.799 5.370 4.570 0.000 0.000 0.379 28 c C -0.134 174.017 174.090 0.102 0.000 1.275 28 c CA -0.392 56.056 56.329 0.198 0.000 2.056 28 c CB -0.814 41.804 42.510 0.180 0.000 2.506 28 c HN 0.860 nan 8.230 nan 0.000 0.560 29 M N 2.710 122.343 119.600 0.054 0.000 2.523 29 M HA 0.761 5.241 4.480 0.000 0.000 0.287 29 M C -0.527 175.784 176.300 0.018 0.000 1.160 29 M CA -0.122 55.193 55.300 0.025 0.000 0.902 29 M CB 1.586 34.192 32.600 0.011 0.000 1.752 29 M HN 0.954 nan 8.290 nan 0.000 0.504 30 G N 0.706 109.512 108.800 0.009 0.000 2.350 30 G HA2 0.386 4.346 3.960 0.000 0.000 0.276 30 G HA3 0.386 4.346 3.960 0.000 0.000 0.276 30 G C -1.906 172.998 174.900 0.006 0.000 1.313 30 G CA -0.532 44.574 45.100 0.011 0.000 0.903 30 G HN 1.047 nan 8.290 nan 0.000 0.490 31 c N -0.822 117.785 118.600 0.013 0.000 2.399 31 c HA 0.904 5.474 4.570 0.000 0.000 0.348 31 c C 0.358 174.463 174.090 0.026 0.000 1.183 31 c CA -0.313 56.023 56.329 0.012 0.000 2.023 31 c CB 0.637 43.156 42.510 0.015 0.000 2.361 31 c HN 0.911 nan 8.230 nan 0.000 0.521 32 c N 0.737 119.352 118.600 0.025 0.000 2.985 32 c HA 0.480 5.051 4.570 0.000 0.000 0.314 32 c C -0.492 173.641 174.090 0.072 0.000 1.215 32 c CA -0.725 55.639 56.329 0.058 0.000 1.414 32 c CB 1.008 43.536 42.510 0.031 0.000 1.842 32 c HN 0.876 nan 8.230 nan 0.000 0.477 33 F N 2.267 122.221 119.950 0.005 0.000 2.506 33 F HA 0.527 5.054 4.527 0.000 0.000 0.351 33 F C 0.641 176.447 175.800 0.009 0.000 1.136 33 F CA 1.383 59.390 58.000 0.011 0.000 1.298 33 F CB 0.636 39.647 39.000 0.018 0.000 1.145 33 F HN 0.661 nan 8.300 nan 0.000 0.593 34 S N 4.429 119.658 115.700 -0.786 0.000 2.615 34 S HA 0.837 5.307 4.470 0.000 0.000 0.269 34 S C -1.321 172.928 174.600 -0.585 0.000 1.161 34 S CA -0.775 57.193 58.200 -0.386 0.000 0.817 34 S CB 1.450 64.514 63.200 -0.227 0.000 1.131 34 S HN 1.013 nan 8.310 nan 0.000 0.467 35 R N 0.635 121.010 120.500 -0.207 0.000 2.774 35 R HA 0.793 5.133 4.340 0.000 0.000 0.279 35 R C -1.852 174.387 176.300 -0.102 0.000 1.022 35 R CA -1.013 55.017 56.100 -0.116 0.000 0.855 35 R CB 0.569 30.928 30.300 0.098 0.000 1.279 35 R HN 1.052 nan 8.270 nan 0.000 0.485 36 A N 0.757 123.524 122.820 -0.088 0.000 2.486 36 A HA 0.806 5.126 4.320 0.000 0.000 0.300 36 A C -1.791 175.737 177.584 -0.094 0.000 1.048 36 A CA -0.705 51.206 52.037 -0.209 0.000 0.696 36 A CB 1.318 20.234 19.000 -0.141 0.000 1.278 36 A HN 0.829 nan 8.150 nan 0.000 0.405 37 Y N -0.994 119.317 120.300 0.018 0.000 2.638 37 Y HA 0.791 5.341 4.550 0.000 0.000 0.335 37 Y C -3.313 172.597 175.900 0.016 0.000 1.155 37 Y CA -3.444 54.668 58.100 0.020 0.000 1.046 37 Y CB 0.151 38.629 38.460 0.030 0.000 1.303 37 Y HN 0.395 nan 8.280 nan 0.000 0.460 38 P HA 0.112 nan 4.420 nan 0.000 0.264 38 P C -0.516 176.932 177.300 0.248 0.000 1.193 38 P CA 0.245 63.450 63.100 0.175 0.000 0.763 38 P CB 0.486 32.258 31.700 0.121 0.000 0.810 39 T N 5.478 120.121 114.554 0.148 0.000 2.853 39 T HA 0.172 4.522 4.350 0.000 0.000 0.298 39 T C -1.907 172.867 174.700 0.123 0.000 0.978 39 T CA -0.756 61.436 62.100 0.153 0.000 1.152 39 T CB -0.556 68.360 68.868 0.079 0.000 0.914 39 T HN 0.305 nan 8.240 nan 0.000 0.539 40 P HA 0.129 nan 4.420 nan 0.000 0.271 40 P C 1.000 178.330 177.300 0.051 0.000 1.233 40 P CA -0.681 62.458 63.100 0.065 0.000 0.789 40 P CB 0.472 32.200 31.700 0.047 0.000 0.951 41 L N 1.895 123.137 121.223 0.032 0.000 2.005 41 L HA -0.096 4.244 4.340 0.000 0.000 0.207 41 L C 2.342 179.227 176.870 0.025 0.000 1.072 41 L CA 1.771 56.627 54.840 0.026 0.000 0.744 41 L CB -0.904 41.166 42.059 0.018 0.000 0.895 41 L HN 0.284 nan 8.230 nan 0.000 0.433 42 R N -0.708 119.805 120.500 0.023 0.000 2.154 42 R HA -0.200 4.140 4.340 0.000 0.000 0.248 42 R C 2.178 178.493 176.300 0.026 0.000 1.155 42 R CA 1.854 57.967 56.100 0.021 0.000 0.979 42 R CB -0.220 30.091 30.300 0.018 0.000 0.869 42 R HN 0.729 nan 8.270 nan 0.000 0.452 43 S N -0.567 115.154 115.700 0.035 0.000 2.441 43 S HA -0.036 4.434 4.470 0.000 0.000 0.224 43 S C 1.799 176.419 174.600 0.033 0.000 1.043 43 S CA 0.467 58.690 58.200 0.038 0.000 0.948 43 S CB -0.042 63.191 63.200 0.055 0.000 0.810 43 S HN 0.290 nan 8.310 nan 0.000 0.504 44 K N 1.247 121.667 120.400 0.034 0.000 2.442 44 K HA -0.021 4.299 4.320 0.000 0.000 0.198 44 K C 1.925 178.538 176.600 0.021 0.000 1.044 44 K CA 0.943 57.247 56.287 0.028 0.000 0.948 44 K CB -0.002 32.515 32.500 0.029 0.000 0.762 44 K HN 0.304 nan 8.250 nan 0.000 0.472 45 K N -0.312 120.100 120.400 0.020 0.000 2.063 45 K HA 0.039 4.359 4.320 0.000 0.000 0.204 45 K C 1.505 178.115 176.600 0.015 0.000 1.039 45 K CA 1.715 58.012 56.287 0.016 0.000 0.957 45 K CB -0.309 32.200 32.500 0.015 0.000 0.764 45 K HN -0.054 nan 8.250 nan 0.000 0.447 46 T N 1.112 115.676 114.554 0.017 0.000 3.052 46 T HA -0.081 4.269 4.350 0.000 0.000 0.270 46 T C 0.671 175.380 174.700 0.016 0.000 1.147 46 T CA 0.750 62.860 62.100 0.016 0.000 1.089 46 T CB -0.233 68.646 68.868 0.019 0.000 0.875 46 T HN 0.178 nan 8.240 nan 0.000 0.541 47 M N 2.063 121.673 119.600 0.017 0.000 2.974 47 M HA 0.279 4.759 4.480 0.000 0.000 0.301 47 M C 0.585 176.893 176.300 0.012 0.000 1.409 47 M CA -0.240 55.069 55.300 0.016 0.000 1.515 47 M CB -0.148 32.462 32.600 0.018 0.000 1.163 47 M HN 0.156 nan 8.290 nan 0.000 0.520 48 L N 2.731 123.961 121.223 0.011 0.000 2.187 48 L HA -0.099 4.241 4.340 0.000 0.000 0.213 48 L C 1.075 177.950 176.870 0.008 0.000 1.100 48 L CA 0.614 55.459 54.840 0.009 0.000 0.765 48 L CB -0.424 41.640 42.059 0.008 0.000 0.904 48 L HN 0.569 nan 8.230 nan 0.000 0.437 49 V N -0.831 119.088 119.914 0.008 0.000 2.169 49 V HA 0.150 4.270 4.120 0.000 0.000 0.271 49 V C 0.500 176.598 176.094 0.007 0.000 1.372 49 V CA -1.055 61.248 62.300 0.006 0.000 1.348 49 V CB -0.450 31.377 31.823 0.005 0.000 1.379 49 V HN 0.334 nan 8.190 nan 0.000 0.491 50 Q N 1.304 121.108 119.800 0.007 0.000 2.398 50 Q HA 0.041 4.381 4.340 0.000 0.000 0.329 50 Q C -0.835 175.169 176.000 0.006 0.000 1.079 50 Q CA 0.925 56.733 55.803 0.008 0.000 1.041 50 Q CB 0.396 29.139 28.738 0.008 0.000 1.084 50 Q HN 0.667 nan 8.270 nan 0.000 0.386 51 K N 3.033 123.438 120.400 0.008 0.000 2.471 51 K HA 0.319 4.639 4.320 0.000 0.000 0.252 51 K C 0.345 176.950 176.600 0.008 0.000 0.938 51 K CA -0.564 55.725 56.287 0.004 0.000 0.796 51 K CB 1.388 33.888 32.500 -0.001 0.000 1.161 51 K HN 0.501 nan 8.250 nan 0.000 0.425 52 N N 0.595 119.299 118.700 0.006 0.000 2.396 52 N HA -0.028 4.712 4.740 0.000 0.000 0.180 52 N C -0.080 175.437 175.510 0.012 0.000 1.028 52 N CA 0.703 53.760 53.050 0.011 0.000 0.893 52 N CB 0.431 38.923 38.487 0.009 0.000 0.967 52 N HN 0.148 nan 8.380 nan 0.000 0.440 53 V N -0.057 119.853 119.914 -0.007 0.000 3.046 53 V HA 0.405 4.525 4.120 0.000 0.000 0.316 53 V C -0.072 175.980 176.094 -0.069 0.000 1.104 53 V CA -0.591 61.691 62.300 -0.029 0.000 1.006 53 V CB 2.281 34.079 31.823 -0.041 0.000 1.058 53 V HN -0.125 nan 8.190 nan 0.000 0.440 54 T N 1.924 116.381 114.554 -0.163 0.000 2.886 54 T HA 0.589 4.939 4.350 0.000 0.000 0.292 54 T C -0.710 173.737 174.700 -0.422 0.000 1.012 54 T CA -0.475 61.467 62.100 -0.263 0.000 0.982 54 T CB 1.585 70.287 68.868 -0.278 0.000 1.018 54 T HN 0.936 nan 8.240 nan 0.000 0.451 55 S N 2.334 117.868 115.700 -0.277 0.000 2.521 55 S HA 0.538 5.008 4.470 0.000 0.000 0.295 55 S C -0.858 173.648 174.600 -0.156 0.000 1.098 55 S CA -0.874 57.185 58.200 -0.235 0.000 0.999 55 S CB 1.548 64.668 63.200 -0.133 0.000 1.034 55 S HN 0.641 nan 8.310 nan 0.000 0.483 56 E N 2.832 122.964 120.200 -0.112 0.000 2.373 56 E HA 0.272 4.622 4.350 0.000 0.000 0.233 56 E C -0.301 176.304 176.600 0.008 0.000 1.035 56 E CA -0.483 55.913 56.400 -0.007 0.000 0.930 56 E CB 0.859 30.613 29.700 0.090 0.000 1.278 56 E HN 0.762 nan 8.360 nan 0.000 0.452 57 S N 1.299 116.992 115.700 -0.011 0.000 2.568 57 S HA 0.216 4.686 4.470 0.000 0.000 0.282 57 S C 0.332 174.932 174.600 -0.001 0.000 1.338 57 S CA -0.406 57.784 58.200 -0.016 0.000 1.045 57 S CB 0.947 64.137 63.200 -0.018 0.000 0.873 57 S HN 0.315 nan 8.310 nan 0.000 0.516 58 T N 0.963 115.509 114.554 -0.013 0.000 3.583 58 T HA 0.251 4.601 4.350 0.000 0.000 0.274 58 T C 0.016 174.698 174.700 -0.030 0.000 0.698 58 T CA -0.809 61.287 62.100 -0.006 0.000 1.262 58 T CB -0.780 68.118 68.868 0.049 0.000 1.000 58 T HN 0.993 nan 8.240 nan 0.000 0.528 59 c N 0.052 118.613 118.600 -0.066 0.000 2.500 59 c HA 0.775 5.345 4.570 0.000 0.000 0.367 59 c C 1.554 175.592 174.090 -0.087 0.000 1.283 59 c CA -1.169 55.114 56.329 -0.078 0.000 2.456 59 c CB -0.065 42.375 42.510 -0.116 0.000 2.457 59 c HN 0.926 nan 8.230 nan 0.000 0.632 60 c N 3.252 121.811 118.600 -0.069 0.000 2.576 60 c HA 0.672 5.242 4.570 0.000 0.000 0.401 60 c C 0.298 174.345 174.090 -0.071 0.000 1.314 60 c CA 0.354 56.644 56.329 -0.065 0.000 1.855 60 c CB -1.789 40.707 42.510 -0.023 0.000 2.537 60 c HN 1.088 nan 8.230 nan 0.000 0.578 61 V N 4.091 123.936 119.914 -0.115 0.000 3.049 61 V HA 0.878 4.998 4.120 0.000 0.000 0.309 61 V C 0.060 176.096 176.094 -0.096 0.000 1.148 61 V CA -0.549 61.710 62.300 -0.069 0.000 0.990 61 V CB 1.027 32.850 31.823 -0.000 0.000 1.039 61 V HN 1.308 nan 8.190 nan 0.000 0.430 62 A N 1.851 124.567 122.820 -0.174 0.000 2.511 62 A HA 0.424 4.744 4.320 0.000 0.000 0.242 62 A C 0.928 178.527 177.584 0.025 0.000 1.069 62 A CA 0.497 52.386 52.037 -0.248 0.000 0.763 62 A CB 0.276 18.769 19.000 -0.845 0.000 1.001 62 A HN 1.114 nan 8.150 nan 0.000 0.498 63 K N 0.486 120.957 120.400 0.118 0.000 2.356 63 K HA 0.087 4.407 4.320 0.000 0.000 0.195 63 K C -0.053 176.563 176.600 0.026 0.000 1.037 63 K CA 1.077 57.453 56.287 0.149 0.000 1.014 63 K CB 0.076 32.626 32.500 0.083 0.000 0.815 63 K HN 0.905 nan 8.250 nan 0.000 0.507 64 S N -1.029 114.688 115.700 0.027 0.000 2.558 64 S HA 0.407 4.877 4.470 0.000 0.000 0.277 64 S C -1.321 173.318 174.600 0.065 0.000 1.143 64 S CA -1.161 57.000 58.200 -0.064 0.000 0.865 64 S CB 0.614 63.764 63.200 -0.083 0.000 1.102 64 S HN 0.224 nan 8.310 nan 0.000 0.454 65 Y N -0.508 119.794 120.300 0.003 0.000 2.609 65 Y HA 0.634 5.184 4.550 -0.000 0.000 0.336 65 Y C 0.277 176.205 175.900 0.046 0.000 1.129 65 Y CA -1.170 56.969 58.100 0.066 0.000 1.040 65 Y CB 0.416 38.961 38.460 0.141 0.000 1.310 65 Y HN 0.556 nan 8.280 nan 0.000 0.460 66 N N 0.715 119.545 118.700 0.217 0.000 2.333 66 N HA 0.071 4.811 4.740 0.000 0.000 0.183 66 N C -0.550 175.066 175.510 0.176 0.000 1.030 66 N CA 0.245 53.366 53.050 0.119 0.000 0.867 66 N CB 0.292 38.832 38.487 0.089 0.000 1.027 66 N HN 0.643 nan 8.380 nan 0.000 0.435 67 R N 1.050 121.679 120.500 0.214 0.000 2.011 67 R HA -0.122 4.218 4.340 0.000 0.000 0.379 67 R C -1.273 175.086 176.300 0.099 0.000 1.107 67 R CA -0.272 55.925 56.100 0.163 0.000 0.754 67 R CB -1.381 29.039 30.300 0.200 0.000 2.460 67 R HN 0.147 nan 8.270 nan 0.000 0.482 68 V N 0.300 120.260 119.914 0.076 0.000 3.193 68 V HA 0.835 4.955 4.120 0.000 0.000 0.320 68 V C 0.434 176.573 176.094 0.075 0.000 1.112 68 V CA -0.237 62.103 62.300 0.067 0.000 1.026 68 V CB 2.040 33.899 31.823 0.060 0.000 1.128 68 V HN 0.509 nan 8.190 nan 0.000 0.452 69 T N 1.772 116.366 114.554 0.067 0.000 2.867 69 T HA 0.765 5.115 4.350 0.000 0.000 0.282 69 T C -0.204 174.532 174.700 0.059 0.000 1.000 69 T CA -0.292 61.849 62.100 0.069 0.000 1.042 69 T CB 1.320 70.213 68.868 0.042 0.000 0.973 69 T HN 1.331 nan 8.240 nan 0.000 0.465 70 V N 0.881 120.825 119.914 0.049 0.000 3.181 70 V HA 0.588 4.709 4.120 0.000 0.000 0.308 70 V C 1.224 177.241 176.094 -0.129 0.000 1.214 70 V CA -1.312 61.004 62.300 0.026 0.000 1.053 70 V CB 1.404 33.329 31.823 0.170 0.000 1.069 70 V HN 0.755 nan 8.190 nan 0.000 0.441 71 M N 2.677 122.226 119.600 -0.086 0.000 4.696 71 M HA -0.275 4.205 4.480 0.000 0.000 0.301 71 M C 1.773 177.888 176.300 -0.307 0.000 0.829 71 M CA 3.356 58.571 55.300 -0.142 0.000 0.965 71 M CB -1.557 30.996 32.600 -0.079 0.000 1.406 71 M HN 1.404 nan 8.290 nan 0.000 0.714 72 G N -1.789 106.670 108.800 -0.567 0.000 2.689 72 G HA2 0.119 4.079 3.960 0.000 0.000 0.216 72 G HA3 0.119 4.079 3.960 0.000 0.000 0.216 72 G C 1.289 175.765 174.900 -0.707 0.000 1.119 72 G CA 1.162 45.779 45.100 -0.805 0.000 0.732 72 G HN 1.703 nan 8.290 nan 0.000 0.576 73 G N -1.483 107.003 108.800 -0.524 0.000 2.179 73 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 73 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 73 G C 0.296 175.120 174.900 -0.127 0.000 0.977 73 G CA 0.522 45.479 45.100 -0.239 0.000 0.641 73 G HN 1.091 nan 8.290 nan 0.000 0.533 74 F N -0.354 119.633 119.950 0.061 0.000 2.518 74 F HA 0.895 5.423 4.527 0.001 0.000 0.338 74 F C 0.191 176.013 175.800 0.038 0.000 1.065 74 F CA -2.773 55.257 58.000 0.051 0.000 1.012 74 F CB 0.816 39.855 39.000 0.065 0.000 1.297 74 F HN -0.009 nan 8.300 nan 0.000 0.489 75 K N 1.750 122.370 120.400 0.366 0.000 2.323 75 K HA 0.636 4.956 4.320 0.000 0.000 0.259 75 K C -1.017 175.626 176.600 0.072 0.000 0.947 75 K CA -0.946 55.458 56.287 0.195 0.000 0.819 75 K CB 2.304 34.872 32.500 0.113 0.000 1.109 75 K HN 0.697 nan 8.250 nan 0.000 0.429 76 V N -0.826 119.092 119.914 0.005 0.000 2.994 76 V HA 0.457 4.577 4.120 0.000 0.000 0.318 76 V C -0.327 175.694 176.094 -0.122 0.000 1.085 76 V CA -1.046 61.136 62.300 -0.195 0.000 0.998 76 V CB 1.660 33.209 31.823 -0.456 0.000 1.063 76 V HN 0.686 nan 8.190 nan 0.000 0.447 77 E N 1.951 122.042 120.200 -0.181 0.000 2.259 77 E HA 0.297 4.647 4.350 0.000 0.000 0.281 77 E C -0.866 175.693 176.600 -0.069 0.000 1.027 77 E CA -0.227 56.126 56.400 -0.079 0.000 0.838 77 E CB 0.932 30.526 29.700 -0.178 0.000 1.066 77 E HN 0.714 nan 8.360 nan 0.000 0.401 78 N N 2.778 121.539 118.700 0.101 0.000 2.936 78 N HA 0.045 4.785 4.740 0.000 0.000 0.243 78 N C -1.117 174.529 175.510 0.226 0.000 1.149 78 N CA -0.282 52.812 53.050 0.072 0.000 0.914 78 N CB 0.063 38.593 38.487 0.071 0.000 1.179 78 N HN 0.454 nan 8.380 nan 0.000 0.502 79 H N 0.253 119.375 119.070 0.087 0.000 3.038 79 H HA -0.021 4.535 4.556 0.000 0.000 0.338 79 H C 0.842 176.221 175.328 0.086 0.000 1.041 79 H CA 0.665 56.782 56.048 0.115 0.000 1.394 79 H CB 0.837 30.646 29.762 0.078 0.000 1.357 79 H HN 0.602 nan 8.280 nan 0.000 0.600 80 T N -0.714 113.960 114.554 0.200 0.000 2.969 80 T HA 0.493 4.843 4.350 0.000 0.000 0.258 80 T C 0.389 175.138 174.700 0.083 0.000 0.962 80 T CA 0.067 62.235 62.100 0.113 0.000 0.903 80 T CB 0.761 69.674 68.868 0.075 0.000 1.177 80 T HN 0.684 nan 8.240 nan 0.000 0.511 81 A N 0.005 122.876 122.820 0.086 0.000 2.594 81 A HA 0.728 5.048 4.320 0.000 0.000 0.295 81 A C -1.061 176.576 177.584 0.088 0.000 1.071 81 A CA -0.858 51.220 52.037 0.067 0.000 0.685 81 A CB 1.148 20.168 19.000 0.034 0.000 1.285 81 A HN 0.442 nan 8.150 nan 0.000 0.405 82 c N 1.723 120.384 118.600 0.102 0.000 3.080 82 c HA 1.040 5.610 4.570 0.000 0.000 0.307 82 c C -0.835 173.379 174.090 0.205 0.000 1.311 82 c CA -0.315 56.092 56.329 0.129 0.000 1.533 82 c CB 1.968 44.532 42.510 0.091 0.000 1.970 82 c HN 1.199 nan 8.230 nan 0.000 0.467 83 H N -1.735 117.342 119.070 0.012 0.000 3.024 83 H HA 0.311 4.867 4.556 0.000 0.000 0.324 83 H C -1.836 173.505 175.328 0.021 0.000 1.347 83 H CA -0.670 55.387 56.048 0.015 0.000 1.182 83 H CB 0.343 30.109 29.762 0.007 0.000 1.889 83 H HN 0.648 nan 8.280 nan 0.000 0.528 84 c N 2.462 121.039 118.600 -0.039 0.000 2.289 84 c HA 0.527 5.098 4.570 0.000 0.000 0.340 84 c C 1.121 175.130 174.090 -0.136 0.000 1.152 84 c CA 0.368 56.639 56.329 -0.096 0.000 1.650 84 c CB -1.096 41.425 42.510 0.018 0.000 2.203 84 c HN 0.673 nan 8.230 nan 0.000 0.511 85 S N 1.629 117.150 115.700 -0.299 0.000 2.993 85 S HA 0.640 5.110 4.470 0.000 0.000 0.281 85 S C 0.304 174.861 174.600 -0.072 0.000 1.033 85 S CA -0.127 57.978 58.200 -0.157 0.000 0.950 85 S CB 1.026 64.084 63.200 -0.237 0.000 1.349 85 S HN 0.761 nan 8.310 nan 0.000 0.652 86 T N 0.124 114.666 114.554 -0.019 0.000 2.899 86 T HA 0.306 4.656 4.350 0.000 0.000 0.295 86 T C -0.045 174.635 174.700 -0.033 0.000 1.033 86 T CA -0.391 61.703 62.100 -0.010 0.000 1.084 86 T CB -0.486 68.392 68.868 0.018 0.000 0.979 86 T HN 0.540 nan 8.240 nan 0.000 0.532 87 c N 5.557 124.086 118.600 -0.119 0.000 2.383 87 c HA 0.403 4.973 4.570 0.000 0.000 0.350 87 c C -0.018 173.765 174.090 -0.513 0.000 1.173 87 c CA -1.119 55.013 56.329 -0.327 0.000 1.645 87 c CB -2.678 39.604 42.510 -0.381 0.000 2.221 87 c HN 0.860 nan 8.230 nan 0.000 0.528 88 Y N 1.709 121.728 120.300 -0.468 0.000 2.341 88 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 88 Y C -0.537 175.082 175.900 -0.468 0.000 1.014 88 Y CA -1.401 56.473 58.100 -0.378 0.000 1.111 88 Y CB 0.268 38.642 38.460 -0.142 0.000 1.194 88 Y HN 0.601 nan 8.280 nan 0.000 0.462 89 Y N 1.403 121.517 120.300 -0.311 0.000 2.340 89 Y HA 0.649 5.199 4.550 0.000 0.000 0.327 89 Y C 1.177 176.883 175.900 -0.323 0.000 1.321 89 Y CA 0.234 58.127 58.100 -0.346 0.000 1.433 89 Y CB -0.126 38.241 38.460 -0.155 0.000 1.373 89 Y HN 0.982 nan 8.280 nan 0.000 0.538 90 H N 0.000 119.022 119.070 -0.080 0.000 2.539 90 H HA 0.000 4.556 4.556 0.000 0.000 0.296 90 H CA 0.000 56.020 56.048 -0.048 0.000 1.023 90 H CB 0.000 29.702 29.762 -0.100 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496