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 1lt6_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 P HA 0.294 nan 4.420 nan 0.000 0.271 2 P C -0.032 177.270 177.300 0.004 0.000 1.216 2 P CA 0.053 63.157 63.100 0.005 0.000 0.771 2 P CB 1.279 32.988 31.700 0.015 0.000 0.864 3 Q N 1.544 121.344 119.800 -0.000 0.000 2.384 3 Q HA 0.093 4.434 4.340 0.003 0.000 0.207 3 Q C 0.134 176.132 176.000 -0.003 0.000 0.904 3 Q CA 0.368 56.170 55.803 -0.001 0.000 0.933 3 Q CB 0.338 29.074 28.738 -0.003 0.000 1.077 3 Q HN 0.574 nan 8.270 nan 0.000 0.522 4 T N -3.403 111.148 114.554 -0.005 0.000 2.864 4 T HA 0.348 4.700 4.350 0.003 0.000 0.299 4 T C 0.556 175.251 174.700 -0.010 0.000 1.166 4 T CA -0.749 61.346 62.100 -0.009 0.000 1.007 4 T CB 0.698 69.559 68.868 -0.012 0.000 1.219 4 T HN 0.155 nan 8.240 nan 0.000 0.506 5 I N 1.057 121.617 120.570 -0.017 0.000 2.286 5 I HA -0.165 4.006 4.170 0.003 0.000 0.248 5 I C 2.447 178.549 176.117 -0.026 0.000 1.115 5 I CA 2.105 63.390 61.300 -0.025 0.000 1.392 5 I CB -0.213 37.764 38.000 -0.039 0.000 1.065 5 I HN 0.966 nan 8.210 nan 0.000 0.418 6 T N -2.051 112.488 114.554 -0.025 0.000 2.915 6 T HA -0.132 4.219 4.350 0.003 0.000 0.269 6 T C 1.646 176.337 174.700 -0.016 0.000 1.071 6 T CA 1.218 63.303 62.100 -0.026 0.000 1.132 6 T CB -0.411 68.441 68.868 -0.028 0.000 0.878 6 T HN 0.479 nan 8.240 nan 0.000 0.479 7 E N 0.744 120.938 120.200 -0.011 0.000 2.072 7 E HA 0.055 4.407 4.350 0.003 0.000 0.190 7 E C 2.150 178.752 176.600 0.003 0.000 0.982 7 E CA 0.740 57.136 56.400 -0.007 0.000 0.803 7 E CB -0.227 29.469 29.700 -0.007 0.000 0.755 7 E HN 0.420 nan 8.360 nan 0.000 0.453 8 L N 0.616 121.850 121.223 0.018 0.000 2.017 8 L HA -0.201 4.141 4.340 0.003 0.000 0.208 8 L C 2.597 179.539 176.870 0.119 0.000 1.073 8 L CA 1.264 56.142 54.840 0.062 0.000 0.745 8 L CB -0.316 41.777 42.059 0.058 0.000 0.894 8 L HN 0.256 nan 8.230 nan 0.000 0.432 9 c N -0.260 118.373 118.600 0.054 0.000 2.401 9 c HA -0.209 4.362 4.570 0.003 0.000 0.276 9 c C 3.023 177.173 174.090 0.100 0.000 1.233 9 c CA 1.616 57.971 56.329 0.044 0.000 1.753 9 c CB -0.929 41.560 42.510 -0.035 0.000 2.029 9 c HN 0.695 nan 8.230 nan 0.000 0.478 10 S N 0.009 115.732 115.700 0.038 0.000 2.493 10 S HA -0.162 4.309 4.470 0.003 0.000 0.243 10 S C 1.395 175.982 174.600 -0.020 0.000 0.991 10 S CA 1.100 59.307 58.200 0.012 0.000 0.957 10 S CB -0.484 62.710 63.200 -0.009 0.000 0.756 10 S HN 0.731 nan 8.310 nan 0.000 0.521 11 E N -0.561 119.596 120.200 -0.072 0.000 2.481 11 E HA 0.058 4.409 4.350 0.003 0.000 0.195 11 E C -0.671 175.624 176.600 -0.507 0.000 1.047 11 E CA 0.366 56.572 56.400 -0.323 0.000 0.867 11 E CB 0.255 29.656 29.700 -0.498 0.000 0.858 11 E HN 0.549 nan 8.360 nan 0.000 0.513 12 Y N 0.073 120.392 120.300 0.032 0.000 2.602 12 Y HA 0.329 4.880 4.550 0.002 0.000 0.342 12 Y C 0.356 176.309 175.900 0.089 0.000 1.029 12 Y CA -1.482 56.672 58.100 0.089 0.000 1.080 12 Y CB 0.905 39.453 38.460 0.146 0.000 1.284 12 Y HN -0.172 nan 8.280 nan 0.000 0.485 13 R N -0.069 120.609 120.500 0.296 0.000 2.549 13 R HA 0.493 4.835 4.340 0.003 0.000 0.267 13 R C -0.717 175.747 176.300 0.274 0.000 1.045 13 R CA -0.490 55.736 56.100 0.211 0.000 1.115 13 R CB 0.204 30.594 30.300 0.150 0.000 1.121 13 R HN 0.884 nan 8.270 nan 0.000 0.543 14 N N -0.919 117.902 118.700 0.201 0.000 2.740 14 N HA -0.224 4.517 4.740 0.003 0.000 0.248 14 N C -1.264 174.401 175.510 0.258 0.000 1.062 14 N CA 1.208 54.393 53.050 0.225 0.000 0.704 14 N CB -1.170 37.466 38.487 0.248 0.000 0.968 14 N HN 0.917 nan 8.380 nan 0.000 0.547 15 T N -2.350 112.288 114.554 0.140 0.000 2.906 15 T HA 0.679 5.031 4.350 0.003 0.000 0.295 15 T C -0.782 173.929 174.700 0.018 0.000 1.075 15 T CA -0.932 61.181 62.100 0.023 0.000 1.005 15 T CB 2.887 71.695 68.868 -0.100 0.000 1.136 15 T HN 0.332 nan 8.240 nan 0.000 0.498 16 Q N 1.143 120.943 119.800 -0.000 0.000 2.426 16 Q HA 0.534 4.875 4.340 0.003 0.000 0.278 16 Q C -1.721 174.254 176.000 -0.041 0.000 1.007 16 Q CA -1.184 54.598 55.803 -0.036 0.000 0.850 16 Q CB 1.460 30.155 28.738 -0.070 0.000 1.427 16 Q HN 0.594 nan 8.270 nan 0.000 0.391 17 I N 2.532 123.047 120.570 -0.092 0.000 2.395 17 I HA 0.260 4.432 4.170 0.003 0.000 0.289 17 I C -0.823 175.221 176.117 -0.121 0.000 1.023 17 I CA -0.341 60.917 61.300 -0.070 0.000 1.350 17 I CB 0.260 38.217 38.000 -0.072 0.000 1.409 17 I HN 0.683 nan 8.210 nan 0.000 0.507 18 Y N 3.486 123.736 120.300 -0.084 0.000 2.338 18 Y HA 0.221 4.772 4.550 0.003 0.000 0.328 18 Y C 0.488 176.315 175.900 -0.121 0.000 0.965 18 Y CA -0.567 57.492 58.100 -0.068 0.000 1.208 18 Y CB 1.625 40.059 38.460 -0.044 0.000 1.132 18 Y HN 0.422 nan 8.280 nan 0.000 0.469 19 T N 5.791 120.361 114.554 0.027 0.000 2.776 19 T HA 0.152 4.504 4.350 0.003 0.000 0.292 19 T C 1.020 175.691 174.700 -0.048 0.000 0.921 19 T CA 0.092 62.175 62.100 -0.028 0.000 1.038 19 T CB 0.273 69.123 68.868 -0.030 0.000 0.910 19 T HN 0.508 nan 8.240 nan 0.000 0.536 20 I N 2.712 123.201 120.570 -0.135 0.000 2.512 20 I HA 0.088 4.260 4.170 0.003 0.000 0.247 20 I C 1.446 177.470 176.117 -0.154 0.000 1.094 20 I CA 0.380 61.532 61.300 -0.247 0.000 1.427 20 I CB -0.221 37.406 38.000 -0.621 0.000 1.149 20 I HN 0.654 nan 8.210 nan 0.000 0.438 21 N N 1.684 120.317 118.700 -0.113 0.000 2.714 21 N HA -0.234 4.508 4.740 0.003 0.000 0.252 21 N C -0.889 174.608 175.510 -0.022 0.000 1.014 21 N CA 0.898 53.918 53.050 -0.050 0.000 0.735 21 N CB -0.979 37.489 38.487 -0.032 0.000 0.924 21 N HN 0.480 nan 8.380 nan 0.000 0.540 22 D N -0.842 119.550 120.400 -0.012 0.000 2.655 22 D HA 0.330 4.971 4.640 0.003 0.000 0.229 22 D C -0.682 175.748 176.300 0.217 0.000 1.229 22 D CA -0.617 53.435 54.000 0.086 0.000 0.807 22 D CB 0.975 41.839 40.800 0.107 0.000 1.514 22 D HN 0.372 nan 8.370 nan 0.000 0.444 23 K N 1.272 121.794 120.400 0.204 0.000 2.120 23 K HA 0.448 4.769 4.320 0.003 0.000 0.245 23 K C 0.089 176.867 176.600 0.297 0.000 1.024 23 K CA -0.554 55.855 56.287 0.202 0.000 0.906 23 K CB 0.733 33.275 32.500 0.071 0.000 1.051 23 K HN 0.374 nan 8.250 nan 0.000 0.491 24 I N 2.275 122.933 120.570 0.147 0.000 2.529 24 I HA -0.059 4.113 4.170 0.003 0.000 0.284 24 I C 1.098 177.234 176.117 0.032 0.000 1.082 24 I CA -0.403 60.833 61.300 -0.106 0.000 1.406 24 I CB 0.879 38.874 38.000 -0.007 0.000 1.405 24 I HN 0.653 nan 8.210 nan 0.000 0.548 25 L N 5.662 126.860 121.223 -0.043 0.000 2.168 25 L HA 0.115 4.457 4.340 0.003 0.000 0.203 25 L C 0.940 177.912 176.870 0.169 0.000 1.078 25 L CA 1.222 56.108 54.840 0.076 0.000 0.780 25 L CB 0.044 42.131 42.059 0.046 0.000 0.939 25 L HN 0.755 nan 8.230 nan 0.000 0.451 26 S N -1.965 113.763 115.700 0.048 0.000 2.570 26 S HA 0.495 4.966 4.470 0.003 0.000 0.286 26 S C -1.252 173.261 174.600 -0.145 0.000 1.099 26 S CA -0.571 57.620 58.200 -0.015 0.000 0.913 26 S CB 1.525 64.696 63.200 -0.049 0.000 1.085 26 S HN 0.168 nan 8.310 nan 0.000 0.480 27 Y N 1.197 121.200 120.300 -0.495 0.000 2.373 27 Y HA 0.621 5.172 4.550 0.002 0.000 0.336 27 Y C -1.044 174.657 175.900 -0.332 0.000 0.979 27 Y CA -0.162 57.630 58.100 -0.512 0.000 1.080 27 Y CB 2.083 39.949 38.460 -0.991 0.000 1.190 27 Y HN 0.875 nan 8.280 nan 0.000 0.446 28 T N 6.268 120.376 114.554 -0.743 0.000 2.848 28 T HA 0.330 4.681 4.350 0.003 0.000 0.285 28 T C -1.429 172.907 174.700 -0.606 0.000 0.995 28 T CA -0.813 60.982 62.100 -0.509 0.000 0.970 28 T CB 1.556 70.252 68.868 -0.287 0.000 0.976 28 T HN 0.666 nan 8.240 nan 0.000 0.441 29 E N 1.620 121.593 120.200 -0.379 0.000 2.234 29 E HA 0.536 4.888 4.350 0.003 0.000 0.266 29 E C -1.330 175.196 176.600 -0.123 0.000 0.877 29 E CA -0.562 55.690 56.400 -0.247 0.000 0.758 29 E CB 1.563 31.191 29.700 -0.120 0.000 1.170 29 E HN 0.541 nan 8.360 nan 0.000 0.415 30 S N 4.397 120.038 115.700 -0.097 0.000 2.519 30 S HA 0.333 4.805 4.470 0.003 0.000 0.309 30 S C 0.195 174.771 174.600 -0.040 0.000 1.100 30 S CA -0.690 57.473 58.200 -0.062 0.000 1.059 30 S CB 0.676 63.838 63.200 -0.063 0.000 1.008 30 S HN 0.648 nan 8.310 nan 0.000 0.478 31 M N 3.965 123.549 119.600 -0.027 0.000 2.560 31 M HA 0.586 5.067 4.480 0.003 0.000 0.297 31 M C 0.279 176.569 176.300 -0.016 0.000 1.201 31 M CA -0.612 54.678 55.300 -0.017 0.000 0.973 31 M CB 0.186 32.781 32.600 -0.009 0.000 1.401 31 M HN 0.472 nan 8.290 nan 0.000 0.497 32 A N 1.210 124.017 122.820 -0.021 0.000 2.340 32 A HA 0.661 4.982 4.320 0.003 0.000 0.268 32 A C 0.816 178.391 177.584 -0.015 0.000 1.100 32 A CA -0.201 51.825 52.037 -0.018 0.000 0.803 32 A CB 0.019 19.006 19.000 -0.021 0.000 1.043 32 A HN 0.629 nan 8.150 nan 0.000 0.488 33 G N 0.681 109.474 108.800 -0.012 0.000 2.138 33 G HA2 0.290 4.252 3.960 0.003 0.000 0.256 33 G HA3 0.290 4.252 3.960 0.003 0.000 0.256 33 G C 0.629 175.523 174.900 -0.010 0.000 1.141 33 G CA 0.872 45.966 45.100 -0.010 0.000 0.967 33 G HN 1.414 nan 8.290 nan 0.000 0.435 34 K N 0.426 120.821 120.400 -0.009 0.000 3.209 34 K HA -0.208 4.113 4.320 0.003 0.000 0.289 34 K C 1.071 177.665 176.600 -0.010 0.000 1.191 34 K CA 1.355 57.637 56.287 -0.007 0.000 0.851 34 K CB -1.214 31.281 32.500 -0.007 0.000 1.242 34 K HN 0.593 nan 8.250 nan 0.000 0.480 35 R N 0.253 120.744 120.500 -0.014 0.000 2.615 35 R HA 0.229 4.570 4.340 0.003 0.000 0.448 35 R C -1.090 175.195 176.300 -0.025 0.000 1.009 35 R CA -0.202 55.886 56.100 -0.020 0.000 1.111 35 R CB 0.540 30.825 30.300 -0.024 0.000 1.461 35 R HN 0.218 nan 8.270 nan 0.000 0.587 36 E N 1.959 122.148 120.200 -0.019 0.000 1.881 36 E HA 0.117 4.468 4.350 0.003 0.000 0.264 36 E C 0.280 176.865 176.600 -0.025 0.000 1.243 36 E CA 0.348 56.735 56.400 -0.022 0.000 0.965 36 E CB 0.105 29.796 29.700 -0.014 0.000 1.055 36 E HN 0.310 nan 8.360 nan 0.000 0.412 37 M N -1.106 118.470 119.600 -0.041 0.000 2.924 37 M HA 0.649 5.131 4.480 0.003 0.000 0.271 37 M C -1.412 174.835 176.300 -0.088 0.000 1.280 37 M CA -1.191 54.081 55.300 -0.046 0.000 0.813 37 M CB 1.495 34.074 32.600 -0.036 0.000 1.658 37 M HN -0.024 nan 8.290 nan 0.000 0.467 38 V N 1.646 121.504 119.914 -0.093 0.000 2.656 38 V HA 0.658 4.780 4.120 0.003 0.000 0.307 38 V C -0.924 175.074 176.094 -0.159 0.000 1.051 38 V CA -0.526 61.665 62.300 -0.182 0.000 0.893 38 V CB 2.240 33.979 31.823 -0.140 0.000 0.999 38 V HN 0.704 nan 8.190 nan 0.000 0.426 39 I N 6.048 126.466 120.570 -0.254 0.000 2.498 39 I HA 0.625 4.796 4.170 0.003 0.000 0.290 39 I C -0.760 175.232 176.117 -0.207 0.000 1.032 39 I CA -0.687 60.511 61.300 -0.170 0.000 1.073 39 I CB 1.985 39.895 38.000 -0.151 0.000 1.251 39 I HN 0.584 nan 8.210 nan 0.000 0.426 40 I N 2.390 122.902 120.570 -0.096 0.000 2.647 40 I HA 0.779 4.950 4.170 0.003 0.000 0.295 40 I C -0.379 175.666 176.117 -0.120 0.000 1.078 40 I CA -0.372 60.854 61.300 -0.124 0.000 1.048 40 I CB 2.408 40.351 38.000 -0.095 0.000 1.239 40 I HN 0.570 nan 8.210 nan 0.000 0.421 41 T N 0.958 115.377 114.554 -0.225 0.000 2.916 41 T HA 0.744 5.096 4.350 0.003 0.000 0.292 41 T C -0.876 173.631 174.700 -0.322 0.000 1.055 41 T CA -0.557 61.449 62.100 -0.156 0.000 1.009 41 T CB 1.719 70.540 68.868 -0.078 0.000 1.118 41 T HN 0.454 nan 8.240 nan 0.000 0.497 42 F N 0.794 120.799 119.950 0.092 0.000 2.575 42 F HA 0.574 5.102 4.527 0.002 0.000 0.330 42 F C 1.710 177.549 175.800 0.065 0.000 1.056 42 F CA -1.362 56.697 58.000 0.099 0.000 0.964 42 F CB 1.757 40.833 39.000 0.125 0.000 1.258 42 F HN 0.593 nan 8.300 nan 0.000 0.484 43 K N 0.224 120.775 120.400 0.252 0.000 2.211 43 K HA -0.115 4.207 4.320 0.003 0.000 0.204 43 K C 0.908 177.585 176.600 0.129 0.000 1.047 43 K CA 1.594 57.970 56.287 0.148 0.000 0.935 43 K CB -0.324 32.249 32.500 0.121 0.000 0.728 43 K HN 0.568 nan 8.250 nan 0.000 0.452 44 S N 0.136 115.931 115.700 0.159 0.000 2.851 44 S HA 0.162 4.634 4.470 0.003 0.000 0.227 44 S C 1.068 175.726 174.600 0.096 0.000 0.958 44 S CA 0.518 58.785 58.200 0.112 0.000 0.990 44 S CB -0.153 63.108 63.200 0.101 0.000 0.790 44 S HN 0.622 nan 8.310 nan 0.000 0.509 45 G N 1.536 110.391 108.800 0.092 0.000 2.284 45 G HA2 -0.303 3.658 3.960 0.003 0.000 0.261 45 G HA3 -0.303 3.658 3.960 0.003 0.000 0.261 45 G C -0.205 174.701 174.900 0.010 0.000 0.997 45 G CA 0.229 45.357 45.100 0.045 0.000 0.621 45 G HN 0.587 nan 8.290 nan 0.000 0.534 46 E N 1.086 121.308 120.200 0.036 0.000 2.360 46 E HA 0.560 4.912 4.350 0.003 0.000 0.269 46 E C 0.150 176.635 176.600 -0.191 0.000 1.022 46 E CA 0.419 56.745 56.400 -0.125 0.000 0.887 46 E CB 0.857 30.504 29.700 -0.087 0.000 0.990 46 E HN 0.157 nan 8.360 nan 0.000 0.426 47 T N 2.692 116.936 114.554 -0.516 0.000 2.841 47 T HA 0.634 4.985 4.350 0.003 0.000 0.283 47 T C -0.899 173.344 174.700 -0.762 0.000 1.000 47 T CA -0.601 61.247 62.100 -0.420 0.000 0.977 47 T CB 0.334 69.061 68.868 -0.235 0.000 0.979 47 T HN 0.284 nan 8.240 nan 0.000 0.446 48 F N 1.086 121.033 119.950 -0.004 0.000 2.650 48 F HA 0.679 5.208 4.527 0.003 0.000 0.320 48 F C -0.086 175.709 175.800 -0.008 0.000 1.091 48 F CA -1.153 56.848 58.000 0.002 0.000 0.962 48 F CB 1.968 40.989 39.000 0.035 0.000 1.363 48 F HN 0.491 nan 8.300 nan 0.000 0.482 49 Q N -0.113 119.823 119.800 0.227 0.000 2.462 49 Q HA 0.705 5.046 4.340 0.003 0.000 0.285 49 Q C -2.001 174.077 176.000 0.129 0.000 1.035 49 Q CA -1.245 54.628 55.803 0.115 0.000 0.799 49 Q CB 2.662 31.438 28.738 0.063 0.000 1.452 49 Q HN 0.612 nan 8.270 nan 0.000 0.404 50 V N 0.367 120.326 119.914 0.076 0.000 2.357 50 V HA 0.412 4.534 4.120 0.003 0.000 0.284 50 V C -0.476 175.650 176.094 0.054 0.000 1.018 50 V CA -0.235 62.113 62.300 0.081 0.000 0.841 50 V CB 1.168 33.024 31.823 0.055 0.000 0.991 50 V HN 0.869 nan 8.190 nan 0.000 0.437 51 E N 3.826 124.077 120.200 0.085 0.000 2.422 51 E HA 0.212 4.564 4.350 0.003 0.000 0.260 51 E C -0.245 176.385 176.600 0.050 0.000 1.108 51 E CA -0.292 56.156 56.400 0.080 0.000 0.943 51 E CB 1.334 31.120 29.700 0.142 0.000 0.961 51 E HN 0.711 nan 8.360 nan 0.000 0.443 52 V N 4.770 124.716 119.914 0.054 0.000 2.599 52 V HA 0.022 4.143 4.120 0.003 0.000 0.300 52 V C -1.739 174.408 176.094 0.089 0.000 1.034 52 V CA -1.068 61.255 62.300 0.038 0.000 1.115 52 V CB 0.145 31.986 31.823 0.029 0.000 0.934 52 V HN 0.642 nan 8.190 nan 0.000 0.485 53 P HA 0.239 nan 4.420 nan 0.000 0.264 53 P C 0.038 177.459 177.300 0.202 0.000 1.193 53 P CA 0.513 63.647 63.100 0.057 0.000 0.763 53 P CB 1.018 32.702 31.700 -0.026 0.000 0.810 54 G N 0.876 109.927 108.800 0.419 0.000 2.815 54 G HA2 0.269 4.230 3.960 0.003 0.000 0.305 54 G HA3 0.269 4.230 3.960 0.003 0.000 0.305 54 G C 0.730 175.631 174.900 0.003 0.000 1.277 54 G CA -0.282 44.883 45.100 0.110 0.000 0.795 54 G HN 0.273 nan 8.290 nan 0.000 0.528 55 S N -0.280 115.375 115.700 -0.074 0.000 2.399 55 S HA -0.137 4.334 4.470 0.003 0.000 0.231 55 S C 2.436 176.943 174.600 -0.155 0.000 1.022 55 S CA 2.205 60.353 58.200 -0.087 0.000 0.983 55 S CB -0.215 62.940 63.200 -0.075 0.000 0.803 55 S HN 0.558 nan 8.310 nan 0.000 0.480 56 Q N 0.675 120.290 119.800 -0.309 0.000 2.124 56 Q HA -0.048 4.294 4.340 0.003 0.000 0.202 56 Q C 0.179 175.959 176.000 -0.366 0.000 0.977 56 Q CA 1.152 56.713 55.803 -0.404 0.000 0.850 56 Q CB -0.533 27.823 28.738 -0.636 0.000 0.901 56 Q HN 0.669 nan 8.270 nan 0.000 0.429 57 H N 0.661 119.677 119.070 -0.091 0.000 2.722 57 H HA 0.263 4.821 4.556 0.003 0.000 0.328 57 H C 0.266 175.579 175.328 -0.026 0.000 1.067 57 H CA -0.626 55.387 56.048 -0.059 0.000 1.447 57 H CB 0.386 30.120 29.762 -0.048 0.000 1.469 57 H HN 0.267 nan 8.280 nan 0.000 0.544 58 I N -0.443 120.194 120.570 0.113 0.000 2.834 58 I HA 0.137 4.309 4.170 0.003 0.000 0.305 58 I C 0.803 176.964 176.117 0.075 0.000 1.008 58 I CA -0.971 60.373 61.300 0.074 0.000 1.273 58 I CB 1.176 39.217 38.000 0.068 0.000 1.432 58 I HN 0.587 nan 8.210 nan 0.000 0.557 59 D N 2.143 122.574 120.400 0.052 0.000 2.172 59 D HA -0.280 4.361 4.640 0.003 0.000 0.196 59 D C 1.842 178.164 176.300 0.038 0.000 0.999 59 D CA 2.145 56.169 54.000 0.040 0.000 0.856 59 D CB -0.747 40.072 40.800 0.030 0.000 0.934 59 D HN 0.744 nan 8.370 nan 0.000 0.453 60 S N -0.151 115.576 115.700 0.045 0.000 2.368 60 S HA -0.224 4.248 4.470 0.003 0.000 0.224 60 S C 2.080 176.705 174.600 0.042 0.000 1.029 60 S CA 0.917 59.143 58.200 0.043 0.000 0.988 60 S CB -0.675 62.555 63.200 0.051 0.000 0.838 60 S HN 0.306 nan 8.310 nan 0.000 0.462 61 Q N 1.049 120.882 119.800 0.056 0.000 2.124 61 Q HA -0.082 4.260 4.340 0.003 0.000 0.202 61 Q C 2.120 178.115 176.000 -0.009 0.000 0.977 61 Q CA 1.321 57.151 55.803 0.045 0.000 0.850 61 Q CB -0.218 28.573 28.738 0.088 0.000 0.901 61 Q HN 0.426 nan 8.270 nan 0.000 0.429 62 K N 0.720 121.115 120.400 -0.008 0.000 2.077 62 K HA -0.205 4.117 4.320 0.003 0.000 0.213 62 K C 1.889 178.471 176.600 -0.031 0.000 1.051 62 K CA 1.482 57.748 56.287 -0.034 0.000 0.929 62 K CB 0.058 32.556 32.500 -0.004 0.000 0.715 62 K HN 0.021 nan 8.250 nan 0.000 0.451 63 K N -0.455 119.940 120.400 -0.008 0.000 2.103 63 K HA 0.020 4.341 4.320 0.003 0.000 0.204 63 K C 2.157 178.754 176.600 -0.005 0.000 1.052 63 K CA 1.199 57.483 56.287 -0.004 0.000 0.945 63 K CB -0.320 32.184 32.500 0.006 0.000 0.722 63 K HN 0.203 nan 8.250 nan 0.000 0.443 64 A N 1.866 124.685 122.820 -0.002 0.000 1.908 64 A HA -0.147 4.174 4.320 0.003 0.000 0.218 64 A C 2.297 179.875 177.584 -0.009 0.000 1.181 64 A CA 1.276 53.315 52.037 0.004 0.000 0.627 64 A CB -0.660 18.353 19.000 0.021 0.000 0.818 64 A HN 0.184 nan 8.150 nan 0.000 0.445 65 I N -0.340 120.204 120.570 -0.044 0.000 2.151 65 I HA -0.283 3.889 4.170 0.003 0.000 0.243 65 I C 2.578 178.677 176.117 -0.030 0.000 1.080 65 I CA 1.534 62.795 61.300 -0.064 0.000 1.339 65 I CB -0.411 37.492 38.000 -0.162 0.000 1.039 65 I HN 0.306 nan 8.210 nan 0.000 0.409 66 E N 0.546 120.731 120.200 -0.026 0.000 2.038 66 E HA -0.280 4.072 4.350 0.003 0.000 0.195 66 E C 2.173 178.777 176.600 0.007 0.000 1.000 66 E CA 1.343 57.738 56.400 -0.008 0.000 0.803 66 E CB -0.483 29.212 29.700 -0.007 0.000 0.750 66 E HN 0.433 nan 8.360 nan 0.000 0.448 67 R N 0.168 120.672 120.500 0.007 0.000 2.091 67 R HA -0.182 4.159 4.340 0.003 0.000 0.238 67 R C 2.382 178.695 176.300 0.021 0.000 1.136 67 R CA 1.940 58.048 56.100 0.013 0.000 0.959 67 R CB -0.263 30.044 30.300 0.011 0.000 0.856 67 R HN 0.082 nan 8.270 nan 0.000 0.437 68 M N 1.264 120.876 119.600 0.020 0.000 2.080 68 M HA -0.165 4.316 4.480 0.003 0.000 0.260 68 M C 1.694 178.023 176.300 0.048 0.000 1.068 68 M CA 1.898 57.216 55.300 0.030 0.000 1.109 68 M CB -0.099 32.519 32.600 0.029 0.000 1.342 68 M HN 0.046 nan 8.290 nan 0.000 0.405 69 K N -0.274 120.154 120.400 0.047 0.000 2.097 69 K HA -0.165 4.156 4.320 0.003 0.000 0.206 69 K C 1.629 178.283 176.600 0.089 0.000 1.049 69 K CA 1.494 57.826 56.287 0.076 0.000 0.933 69 K CB -0.363 32.172 32.500 0.057 0.000 0.717 69 K HN 0.398 nan 8.250 nan 0.000 0.442 70 D N 0.081 120.514 120.400 0.054 0.000 2.117 70 D HA -0.115 4.526 4.640 0.003 0.000 0.197 70 D C 1.844 178.166 176.300 0.036 0.000 0.987 70 D CA 1.314 55.337 54.000 0.040 0.000 0.829 70 D CB -0.369 40.446 40.800 0.024 0.000 0.961 70 D HN 0.126 nan 8.370 nan 0.000 0.460 71 T N 1.194 115.772 114.554 0.040 0.000 2.708 71 T HA -0.106 4.246 4.350 0.003 0.000 0.266 71 T C 1.861 176.594 174.700 0.055 0.000 1.037 71 T CA 0.457 62.579 62.100 0.038 0.000 1.146 71 T CB -0.165 68.724 68.868 0.034 0.000 0.865 71 T HN 0.001 nan 8.240 nan 0.000 0.435 72 L N 1.169 122.446 121.223 0.091 0.000 2.046 72 L HA 0.013 4.354 4.340 0.003 0.000 0.208 72 L C 2.534 179.469 176.870 0.107 0.000 1.077 72 L CA 1.533 56.457 54.840 0.140 0.000 0.747 72 L CB -1.152 41.029 42.059 0.205 0.000 0.896 72 L HN 0.214 nan 8.230 nan 0.000 0.432 73 R N -0.370 120.161 120.500 0.052 0.000 2.094 73 R HA -0.223 4.119 4.340 0.003 0.000 0.239 73 R C 2.288 178.497 176.300 -0.153 0.000 1.137 73 R CA 1.974 57.933 56.100 -0.235 0.000 0.943 73 R CB -0.447 29.767 30.300 -0.143 0.000 0.850 73 R HN 0.246 nan 8.270 nan 0.000 0.433 74 I N 0.811 121.348 120.570 -0.054 0.000 2.546 74 I HA -0.155 4.016 4.170 0.003 0.000 0.255 74 I C 1.637 177.741 176.117 -0.021 0.000 1.163 74 I CA 1.597 62.874 61.300 -0.037 0.000 1.457 74 I CB -0.171 37.816 38.000 -0.021 0.000 1.092 74 I HN 0.206 nan 8.210 nan 0.000 0.434 75 T N -0.376 114.184 114.554 0.011 0.000 2.708 75 T HA -0.244 4.107 4.350 0.003 0.000 0.266 75 T C 1.733 176.441 174.700 0.012 0.000 1.037 75 T CA 1.981 64.096 62.100 0.025 0.000 1.146 75 T CB -0.582 68.326 68.868 0.066 0.000 0.865 75 T HN 0.484 nan 8.240 nan 0.000 0.435 76 Y N 1.888 122.140 120.300 -0.080 0.000 2.128 76 Y HA -0.102 4.449 4.550 0.002 0.000 0.284 76 Y C 1.986 177.824 175.900 -0.103 0.000 1.154 76 Y CA 1.239 59.281 58.100 -0.098 0.000 1.149 76 Y CB -0.560 37.797 38.460 -0.173 0.000 0.976 76 Y HN 0.111 nan 8.280 nan 0.000 0.505 77 L N -0.323 120.820 121.223 -0.132 0.000 2.131 77 L HA -0.182 4.159 4.340 0.003 0.000 0.210 77 L C 2.212 178.974 176.870 -0.179 0.000 1.092 77 L CA 1.887 56.628 54.840 -0.165 0.000 0.759 77 L CB -0.809 41.215 42.059 -0.058 0.000 0.903 77 L HN 0.427 nan 8.230 nan 0.000 0.435 78 T N -4.931 109.541 114.554 -0.137 0.000 3.069 78 T HA 0.109 4.461 4.350 0.003 0.000 0.252 78 T C 0.561 175.195 174.700 -0.109 0.000 1.053 78 T CA -0.273 61.766 62.100 -0.101 0.000 0.964 78 T CB 0.065 68.897 68.868 -0.059 0.000 1.005 78 T HN 0.339 nan 8.240 nan 0.000 0.532 79 E N 1.695 121.801 120.200 -0.156 0.000 2.320 79 E HA -0.171 4.180 4.350 0.003 0.000 0.234 79 E C -0.053 176.515 176.600 -0.053 0.000 1.183 79 E CA 0.600 56.923 56.400 -0.128 0.000 0.713 79 E CB -2.205 27.417 29.700 -0.129 0.000 1.226 79 E HN 0.766 nan 8.360 nan 0.000 0.382 80 T N -1.198 113.339 114.554 -0.028 0.000 2.909 80 T HA 0.414 4.765 4.350 0.003 0.000 0.286 80 T C 0.060 174.779 174.700 0.032 0.000 1.002 80 T CA -0.813 61.287 62.100 -0.001 0.000 1.074 80 T CB 1.516 70.384 68.868 -0.001 0.000 0.984 80 T HN 0.134 nan 8.240 nan 0.000 0.495 81 K N 3.048 123.467 120.400 0.030 0.000 2.349 81 K HA 0.374 4.695 4.320 0.003 0.000 0.288 81 K C -0.475 176.152 176.600 0.046 0.000 1.058 81 K CA -0.395 55.920 56.287 0.045 0.000 0.953 81 K CB -0.011 32.504 32.500 0.024 0.000 0.997 81 K HN 0.529 nan 8.250 nan 0.000 0.477 82 I N 3.789 124.404 120.570 0.074 0.000 2.441 82 I HA -0.002 4.170 4.170 0.003 0.000 0.287 82 I C 1.031 177.135 176.117 -0.022 0.000 1.049 82 I CA 0.337 61.663 61.300 0.042 0.000 1.381 82 I CB 1.447 39.503 38.000 0.092 0.000 1.409 82 I HN 0.746 nan 8.210 nan 0.000 0.523 83 D N 4.887 125.267 120.400 -0.033 0.000 2.255 83 D HA 0.092 4.734 4.640 0.003 0.000 0.224 83 D C 0.133 176.388 176.300 -0.074 0.000 0.997 83 D CA 1.431 55.403 54.000 -0.046 0.000 0.906 83 D CB 0.439 41.220 40.800 -0.031 0.000 1.047 83 D HN 0.441 nan 8.370 nan 0.000 0.458 84 K N -0.848 119.507 120.400 -0.075 0.000 2.444 84 K HA 0.646 4.968 4.320 0.003 0.000 0.252 84 K C -1.200 175.332 176.600 -0.113 0.000 0.993 84 K CA -0.748 55.486 56.287 -0.088 0.000 0.847 84 K CB 2.612 35.075 32.500 -0.062 0.000 1.340 84 K HN -0.022 nan 8.250 nan 0.000 0.446 85 L N 0.910 122.055 121.223 -0.130 0.000 2.410 85 L HA 0.466 4.808 4.340 0.003 0.000 0.270 85 L C -1.168 175.627 176.870 -0.125 0.000 0.983 85 L CA -1.003 53.726 54.840 -0.185 0.000 0.822 85 L CB 2.067 43.892 42.059 -0.390 0.000 1.285 85 L HN 0.690 nan 8.230 nan 0.000 0.409 86 c N 5.278 123.785 118.600 -0.154 0.000 2.255 86 c HA 0.781 5.353 4.570 0.003 0.000 0.326 86 c C 0.052 174.000 174.090 -0.236 0.000 1.258 86 c CA -0.419 55.809 56.329 -0.169 0.000 1.676 86 c CB -0.155 42.235 42.510 -0.200 0.000 2.314 86 c HN 0.578 nan 8.230 nan 0.000 0.509 87 V N 3.983 123.817 119.914 -0.134 0.000 3.001 87 V HA 0.707 4.828 4.120 0.003 0.000 0.314 87 V C -0.780 175.295 176.094 -0.032 0.000 1.099 87 V CA -0.914 61.347 62.300 -0.064 0.000 0.989 87 V CB 1.689 33.611 31.823 0.165 0.000 1.040 87 V HN 0.886 nan 8.190 nan 0.000 0.434 88 W N 3.328 124.687 121.300 0.099 0.000 2.331 88 W HA 0.344 5.005 4.660 0.001 0.000 0.306 88 W C 0.468 177.059 176.519 0.120 0.000 1.162 88 W CA -0.206 57.190 57.345 0.085 0.000 1.232 88 W CB 1.348 30.837 29.460 0.049 0.000 1.235 88 W HN 1.016 nan 8.180 nan 0.000 0.479 89 N N 1.182 120.073 118.700 0.318 0.000 2.314 89 N HA -0.144 4.597 4.740 0.003 0.000 0.200 89 N C 0.313 175.934 175.510 0.184 0.000 1.135 89 N CA 0.107 53.304 53.050 0.246 0.000 0.835 89 N CB -0.389 38.227 38.487 0.215 0.000 0.989 89 N HN 0.224 nan 8.380 nan 0.000 0.478 90 N N -0.354 118.457 118.700 0.185 0.000 2.320 90 N HA 0.155 4.897 4.740 0.003 0.000 0.237 90 N C -0.737 174.820 175.510 0.077 0.000 1.129 90 N CA -0.123 52.993 53.050 0.110 0.000 0.854 90 N CB 0.327 38.867 38.487 0.088 0.000 1.083 90 N HN -0.019 nan 8.380 nan 0.000 0.504 91 K N -0.930 119.531 120.400 0.102 0.000 2.477 91 K HA 0.555 4.877 4.320 0.003 0.000 0.255 91 K C -1.358 175.281 176.600 0.066 0.000 0.952 91 K CA -0.374 55.956 56.287 0.072 0.000 0.826 91 K CB 2.105 34.658 32.500 0.089 0.000 1.331 91 K HN -0.078 nan 8.250 nan 0.000 0.437 92 T N 3.581 118.155 114.554 0.033 0.000 2.906 92 T HA 0.443 4.795 4.350 0.003 0.000 0.302 92 T C -2.443 172.255 174.700 -0.004 0.000 1.002 92 T CA -1.255 60.851 62.100 0.010 0.000 0.988 92 T CB 1.159 70.028 68.868 0.001 0.000 0.972 92 T HN 0.436 nan 8.240 nan 0.000 0.447 93 P HA 0.223 nan 4.420 nan 0.000 0.274 93 P C -0.144 177.172 177.300 0.028 0.000 1.246 93 P CA -0.591 62.482 63.100 -0.046 0.000 0.795 93 P CB 0.707 32.344 31.700 -0.105 0.000 1.006 94 N N -0.372 118.348 118.700 0.032 0.000 2.294 94 N HA 0.031 4.772 4.740 0.003 0.000 0.248 94 N C 0.202 175.894 175.510 0.303 0.000 1.242 94 N CA 0.346 53.517 53.050 0.202 0.000 0.848 94 N CB 0.183 38.839 38.487 0.281 0.000 1.084 94 N HN 0.324 nan 8.380 nan 0.000 0.457 95 S N 1.912 117.814 115.700 0.336 0.000 2.480 95 S HA 0.351 4.822 4.470 0.003 0.000 0.286 95 S C -0.046 174.778 174.600 0.373 0.000 1.180 95 S CA -0.802 57.619 58.200 0.369 0.000 1.075 95 S CB 0.373 63.819 63.200 0.410 0.000 0.996 95 S HN 0.297 nan 8.310 nan 0.000 0.487 96 I N 4.517 125.244 120.570 0.261 0.000 2.452 96 I HA 0.194 4.366 4.170 0.003 0.000 0.287 96 I C 1.102 177.261 176.117 0.070 0.000 1.079 96 I CA -0.278 61.076 61.300 0.091 0.000 1.387 96 I CB 1.110 39.138 38.000 0.046 0.000 1.404 96 I HN 0.827 nan 8.210 nan 0.000 0.522 97 A N 5.574 128.233 122.820 -0.268 0.000 1.993 97 A HA 0.692 5.014 4.320 0.003 0.000 0.207 97 A C 0.828 178.230 177.584 -0.303 0.000 1.224 97 A CA 0.640 52.311 52.037 -0.610 0.000 0.749 97 A CB 0.325 18.486 19.000 -1.399 0.000 0.884 97 A HN 0.757 nan 8.150 nan 0.000 0.467 98 A N -0.449 122.233 122.820 -0.230 0.000 2.594 98 A HA 0.595 4.917 4.320 0.003 0.000 0.296 98 A C -0.735 176.782 177.584 -0.112 0.000 1.061 98 A CA -0.291 51.664 52.037 -0.137 0.000 0.689 98 A CB 0.388 19.308 19.000 -0.133 0.000 1.280 98 A HN 0.949 nan 8.150 nan 0.000 0.406 99 I N -1.015 119.513 120.570 -0.069 0.000 2.910 99 I HA 0.953 5.125 4.170 0.003 0.000 0.310 99 I C -0.223 175.869 176.117 -0.042 0.000 1.043 99 I CA -0.761 60.505 61.300 -0.057 0.000 1.053 99 I CB 2.258 40.244 38.000 -0.023 0.000 1.242 99 I HN 0.675 nan 8.210 nan 0.000 0.452 100 S N 3.869 119.547 115.700 -0.038 0.000 2.536 100 S HA 0.776 5.248 4.470 0.003 0.000 0.271 100 S C -1.083 173.506 174.600 -0.018 0.000 1.134 100 S CA -0.775 57.408 58.200 -0.028 0.000 0.897 100 S CB 1.444 64.621 63.200 -0.037 0.000 1.094 100 S HN 0.714 nan 8.310 nan 0.000 0.473 101 M N 3.427 123.021 119.600 -0.010 0.000 2.446 101 M HA 0.552 5.033 4.480 0.003 0.000 0.294 101 M C -1.021 175.276 176.300 -0.005 0.000 1.158 101 M CA -0.632 54.666 55.300 -0.002 0.000 0.899 101 M CB 2.678 35.283 32.600 0.008 0.000 1.687 101 M HN 0.582 nan 8.290 nan 0.000 0.455 102 K N 2.037 122.434 120.400 -0.005 0.000 2.468 102 K HA 0.645 4.966 4.320 0.003 0.000 0.252 102 K C -1.897 174.701 176.600 -0.003 0.000 0.932 102 K CA -0.436 55.847 56.287 -0.006 0.000 0.794 102 K CB 2.280 34.775 32.500 -0.009 0.000 1.241 102 K HN 0.810 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667