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 1lya_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPIPEVLKNY MDAQYYGEIG IGTPPQcFTV VFDTGSSNLW VPSIHcKLLD DATA SEQUENCE IAcWIHHKYN SDKSSTYVKN GTSFDIHYGS GSLSGYLSQD TVSVPcQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 P HA 0.621 nan 4.420 nan 0.000 0.286 2 P C -1.428 175.854 177.300 -0.030 0.000 1.261 2 P CA -0.821 62.263 63.100 -0.028 0.000 0.821 2 P CB 1.680 33.361 31.700 -0.031 0.000 1.013 3 I N 2.022 122.569 120.570 -0.039 0.000 2.371 3 I HA 0.190 nan 4.170 nan 0.000 0.282 3 I C -1.932 174.148 176.117 -0.062 0.000 1.031 3 I CA -3.152 58.123 61.300 -0.041 0.000 1.180 3 I CB 0.301 38.278 38.000 -0.038 0.000 1.336 3 I HN -0.144 8.039 8.210 -0.046 0.000 0.467 4 P HA 0.140 nan 4.420 nan 0.000 0.276 4 P C -1.295 175.964 177.300 -0.069 0.000 1.235 4 P CA -0.304 62.756 63.100 -0.066 0.000 0.772 4 P CB 0.600 32.272 31.700 -0.047 0.000 0.871 5 E N 2.245 122.381 120.200 -0.106 0.000 2.191 5 E HA 0.063 nan 4.350 nan 0.000 0.263 5 E C -0.888 175.665 176.600 -0.078 0.000 0.881 5 E CA -0.957 55.383 56.400 -0.099 0.000 0.757 5 E CB 1.437 31.006 29.700 -0.217 0.000 1.147 5 E HN 0.053 8.334 8.360 -0.131 0.000 0.414 6 V N 1.438 121.339 119.914 -0.022 0.000 2.686 6 V HA 0.289 nan 4.120 nan 0.000 0.295 6 V C -1.342 174.761 176.094 0.014 0.000 1.057 6 V CA -1.032 61.261 62.300 -0.011 0.000 1.012 6 V CB 0.942 32.764 31.823 -0.002 0.000 1.006 6 V HN 0.107 8.295 8.190 -0.002 0.000 0.477 7 L N 1.188 122.416 121.223 0.007 0.000 2.330 7 L HA 0.551 nan 4.340 nan 0.000 0.271 7 L C -0.230 176.597 176.870 -0.073 0.000 1.013 7 L CA -1.132 53.717 54.840 0.014 0.000 0.816 7 L CB 2.412 44.518 42.059 0.079 0.000 1.287 7 L HN -0.130 8.100 8.230 -0.000 0.000 0.435 8 K N 0.242 120.469 120.400 -0.288 0.000 2.139 8 K HA 0.273 nan 4.320 nan 0.000 0.243 8 K C -1.825 174.523 176.600 -0.421 0.000 0.983 8 K CA -1.433 54.623 56.287 -0.385 0.000 0.890 8 K CB 1.905 34.030 32.500 -0.626 0.000 1.090 8 K HN 0.517 8.405 8.250 -0.426 0.106 0.445 9 N N 0.068 118.593 118.700 -0.291 0.000 2.399 9 N HA 0.265 nan 4.740 nan 0.000 0.280 9 N C -1.427 173.971 175.510 -0.186 0.000 1.008 9 N CA -0.570 52.242 53.050 -0.397 0.000 0.894 9 N CB 1.653 39.977 38.487 -0.270 0.000 1.273 9 N HN 0.060 8.324 8.380 -0.194 0.000 0.486 10 Y N 8.148 128.286 120.300 -0.269 0.000 2.388 10 Y HA 0.215 nan 4.550 nan 0.000 0.328 10 Y C -0.986 174.834 175.900 -0.133 0.000 0.963 10 Y CA -1.179 56.873 58.100 -0.080 0.000 1.240 10 Y CB 2.060 40.587 38.460 0.112 0.000 1.118 10 Y HN 0.872 8.907 8.280 -0.234 0.105 0.484 11 M N 5.724 124.987 119.600 -0.561 0.000 2.872 11 M HA -0.476 nan 4.480 nan 0.000 0.183 11 M C -0.699 175.435 176.300 -0.276 0.000 0.631 11 M CA 1.096 56.103 55.300 -0.488 0.000 0.672 11 M CB -2.176 30.025 32.600 -0.665 0.000 2.432 11 M HN 0.916 8.965 8.290 -0.401 0.000 0.376 12 D N -5.810 114.422 120.400 -0.280 0.000 2.983 12 D HA -0.396 nan 4.640 nan 0.000 0.225 12 D C -0.405 175.870 176.300 -0.043 0.000 1.174 12 D CA 2.173 56.081 54.000 -0.153 0.000 0.831 12 D CB -1.674 39.129 40.800 0.005 0.000 1.104 12 D HN 0.368 8.787 8.370 -0.359 -0.264 0.421 13 A N -3.425 119.317 122.820 -0.130 0.000 2.074 13 A HA 0.151 nan 4.320 nan 0.000 0.200 13 A C -0.483 177.142 177.584 0.068 0.000 1.335 13 A CA 0.683 52.724 52.037 0.006 0.000 0.922 13 A CB 1.864 20.858 19.000 -0.011 0.000 0.972 13 A HN -0.076 7.762 8.150 -0.245 0.166 0.475 14 Q N -1.150 118.660 119.800 0.016 0.000 2.327 14 Q HA 0.319 nan 4.340 nan 0.000 0.270 14 Q C -1.909 174.109 176.000 0.030 0.000 1.022 14 Q CA -1.108 54.800 55.803 0.176 0.000 0.773 14 Q CB 2.681 31.636 28.738 0.362 0.000 1.251 14 Q HN -0.136 8.074 8.270 -0.100 0.000 0.457 15 Y N 3.541 123.949 120.300 0.180 0.000 2.331 15 Y HA 0.460 nan 4.550 nan 0.000 0.334 15 Y C -1.148 174.816 175.900 0.107 0.000 0.960 15 Y CA -1.418 56.700 58.100 0.030 0.000 1.130 15 Y CB 2.173 40.648 38.460 0.025 0.000 1.164 15 Y HN 0.322 8.854 8.280 0.421 0.000 0.458 16 Y N -2.085 118.341 120.300 0.210 0.000 2.571 16 Y HA 0.628 nan 4.550 nan 0.000 0.341 16 Y C -2.160 173.857 175.900 0.195 0.000 1.076 16 Y CA -2.285 55.901 58.100 0.144 0.000 1.029 16 Y CB 2.406 40.883 38.460 0.029 0.000 1.308 16 Y HN 0.050 8.028 8.280 -0.504 0.000 0.461 17 G N -2.335 106.686 108.800 0.370 0.000 2.733 17 G HA2 0.461 nan 3.960 nan 0.000 0.288 17 G HA3 0.461 nan 3.960 nan 0.000 0.288 17 G C -2.988 172.082 174.900 0.284 0.000 1.373 17 G CA -1.864 43.459 45.100 0.373 0.000 0.895 17 G HN 0.511 8.959 8.290 0.263 0.000 0.479 18 E N -0.252 120.088 120.200 0.232 0.000 2.174 18 E HA 0.780 nan 4.350 nan 0.000 0.282 18 E C -0.497 176.199 176.600 0.160 0.000 0.992 18 E CA -1.519 54.975 56.400 0.157 0.000 0.803 18 E CB 1.962 31.727 29.700 0.108 0.000 1.090 18 E HN 0.248 8.738 8.360 0.216 0.000 0.396 19 I N 0.430 121.075 120.570 0.126 0.000 2.957 19 I HA 0.886 nan 4.170 nan 0.000 0.310 19 I C -1.630 174.557 176.117 0.116 0.000 1.063 19 I CA -2.603 58.773 61.300 0.127 0.000 1.033 19 I CB 3.958 42.015 38.000 0.096 0.000 1.230 19 I HN 0.552 8.828 8.210 0.111 0.000 0.447 20 G N -0.715 108.150 108.800 0.107 0.000 2.452 20 G HA2 0.815 nan 3.960 nan 0.000 0.324 20 G HA3 0.815 nan 3.960 nan 0.000 0.324 20 G C -2.094 172.895 174.900 0.148 0.000 1.214 20 G CA -1.711 43.453 45.100 0.108 0.000 0.947 20 G HN 0.506 8.856 8.290 0.099 0.000 0.478 21 I N 2.248 122.958 120.570 0.234 0.000 2.465 21 I HA 0.629 nan 4.170 nan 0.000 0.291 21 I C -0.812 175.451 176.117 0.243 0.000 1.014 21 I CA -1.433 59.966 61.300 0.166 0.000 1.093 21 I CB 2.554 40.565 38.000 0.019 0.000 1.267 21 I HN 0.812 9.201 8.210 0.299 0.000 0.431 22 G N 7.194 116.113 108.800 0.198 0.000 2.555 22 G HA2 -0.253 nan 3.960 nan 0.000 0.686 22 G HA3 -0.253 nan 3.960 nan 0.000 0.686 22 G C -2.062 172.932 174.900 0.156 0.000 1.275 22 G CA -0.495 44.754 45.100 0.248 0.000 0.871 22 G HN 0.534 8.904 8.290 0.134 0.000 0.603 23 T N 2.081 116.721 114.554 0.144 0.000 2.890 23 T HA 0.507 nan 4.350 nan 0.000 0.295 23 T C -2.262 172.489 174.700 0.086 0.000 0.993 23 T CA -2.100 60.058 62.100 0.096 0.000 0.979 23 T CB 2.007 70.925 68.868 0.084 0.000 0.967 23 T HN -0.206 8.138 8.240 0.172 0.000 0.441 24 P HA 0.254 nan 4.420 nan 0.000 0.269 24 P C -2.361 174.979 177.300 0.065 0.000 1.215 24 P CA -2.283 60.848 63.100 0.051 0.000 0.780 24 P CB -0.516 31.202 31.700 0.029 0.000 0.898 25 P HA -0.032 nan 4.420 nan 0.000 0.267 25 P C -1.464 175.846 177.300 0.016 0.000 1.205 25 P CA -0.176 62.960 63.100 0.061 0.000 0.765 25 P CB 0.608 32.334 31.700 0.044 0.000 0.828 26 Q N 3.103 122.926 119.800 0.038 0.000 2.271 26 Q HA 0.256 nan 4.340 nan 0.000 0.258 26 Q C -0.794 175.006 176.000 -0.333 0.000 0.936 26 Q CA -0.878 54.852 55.803 -0.122 0.000 0.909 26 Q CB 2.326 31.096 28.738 0.054 0.000 1.253 26 Q HN 0.329 8.564 8.270 0.138 0.118 0.440 27 c N 4.019 122.307 118.600 -0.520 0.000 2.347 27 c HA 0.636 nan 4.570 nan 0.000 0.353 27 c C -0.865 172.719 174.090 -0.844 0.000 1.273 27 c CA -0.849 55.193 56.329 -0.479 0.000 1.861 27 c CB -0.660 41.671 42.510 -0.299 0.000 2.420 27 c HN 0.453 8.387 8.230 -0.495 0.000 0.542 28 F N 4.443 124.350 119.950 -0.071 0.000 2.579 28 F HA 0.398 nan 4.527 nan 0.000 0.324 28 F C -0.932 174.863 175.800 -0.008 0.000 1.058 28 F CA -1.476 56.509 58.000 -0.025 0.000 0.944 28 F CB 4.556 43.530 39.000 -0.043 0.000 1.245 28 F HN 0.829 9.134 8.300 0.008 0.000 0.477 29 T N -0.636 114.038 114.554 0.200 0.000 2.859 29 T HA 0.737 nan 4.350 nan 0.000 0.281 29 T C -0.290 174.394 174.700 -0.027 0.000 1.005 29 T CA -1.642 60.529 62.100 0.119 0.000 1.025 29 T CB 0.883 69.830 68.868 0.132 0.000 0.977 29 T HN 0.198 8.595 8.240 0.262 0.000 0.458 30 V N -3.825 116.010 119.914 -0.132 0.000 3.114 30 V HA 0.570 nan 4.120 nan 0.000 0.308 30 V C -2.238 173.654 176.094 -0.337 0.000 1.168 30 V CA -2.248 59.842 62.300 -0.350 0.000 1.015 30 V CB 3.281 34.779 31.823 -0.540 0.000 1.050 30 V HN 0.522 8.671 8.190 -0.069 0.000 0.433 31 V N -0.375 119.353 119.914 -0.310 0.000 2.439 31 V HA 0.527 nan 4.120 nan 0.000 0.282 31 V C -0.635 175.306 176.094 -0.256 0.000 1.039 31 V CA -1.272 60.947 62.300 -0.134 0.000 0.913 31 V CB 1.241 33.041 31.823 -0.039 0.000 0.983 31 V HN 0.205 8.176 8.190 -0.366 0.000 0.460 32 F N 7.281 127.232 119.950 0.003 0.000 2.404 32 F HA 0.063 nan 4.527 nan 0.000 0.359 32 F C -0.698 175.091 175.800 -0.017 0.000 1.134 32 F CA -0.587 57.402 58.000 -0.019 0.000 1.160 32 F CB 0.280 39.273 39.000 -0.011 0.000 1.186 32 F HN 0.267 8.764 8.300 0.328 0.000 0.526 33 D N 5.276 125.720 120.400 0.073 0.000 2.427 33 D HA 0.155 nan 4.640 nan 0.000 0.226 33 D C 1.082 177.414 176.300 0.054 0.000 1.076 33 D CA -1.236 52.789 54.000 0.043 0.000 0.849 33 D CB 1.525 42.314 40.800 -0.018 0.000 1.052 33 D HN 0.011 8.396 8.370 0.025 0.000 0.515 34 T N 1.556 116.142 114.554 0.053 0.000 3.163 34 T HA 0.056 nan 4.350 nan 0.000 0.260 34 T C 1.035 175.762 174.700 0.045 0.000 1.156 34 T CA 0.727 62.854 62.100 0.045 0.000 1.072 34 T CB -0.639 68.247 68.868 0.030 0.000 0.937 34 T HN 0.494 8.765 8.240 0.051 0.000 0.528 35 G N 1.670 110.500 108.800 0.050 0.000 2.880 35 G HA2 0.049 nan 3.960 nan 0.000 0.209 35 G HA3 0.049 nan 3.960 nan 0.000 0.209 35 G C -1.028 173.930 174.900 0.096 0.000 1.157 35 G CA -0.235 44.903 45.100 0.062 0.000 0.779 35 G HN -0.045 8.439 8.290 0.044 -0.168 0.539 36 S N -1.421 114.341 115.700 0.104 0.000 2.776 36 S HA 0.359 nan 4.470 nan 0.000 0.292 36 S C -1.306 173.356 174.600 0.104 0.000 1.187 36 S CA -0.541 57.747 58.200 0.147 0.000 0.834 36 S CB 1.940 65.307 63.200 0.277 0.000 1.199 36 S HN -0.451 7.908 8.310 0.081 0.000 0.514 37 S N -0.940 114.822 115.700 0.103 0.000 2.900 37 S HA 0.177 nan 4.470 nan 0.000 0.253 37 S C -1.051 173.576 174.600 0.045 0.000 1.029 37 S CA 0.481 58.718 58.200 0.062 0.000 1.096 37 S CB 0.690 63.919 63.200 0.047 0.000 1.067 37 S HN 0.182 8.569 8.310 0.128 0.000 0.610 38 N N 0.701 119.444 118.700 0.072 0.000 2.335 38 N HA 0.184 nan 4.740 nan 0.000 0.304 38 N C -1.439 174.078 175.510 0.011 0.000 1.135 38 N CA -0.147 52.924 53.050 0.034 0.000 0.817 38 N CB 1.593 40.108 38.487 0.046 0.000 1.294 38 N HN -0.343 8.114 8.380 0.129 0.000 0.497 39 L N 3.061 124.244 121.223 -0.067 0.000 2.309 39 L HA 0.336 nan 4.340 nan 0.000 0.282 39 L C -0.907 175.891 176.870 -0.121 0.000 1.036 39 L CA -0.402 54.341 54.840 -0.162 0.000 0.806 39 L CB 1.535 43.494 42.059 -0.168 0.000 1.220 39 L HN 0.037 8.218 8.230 -0.082 0.000 0.429 40 W N 1.445 122.622 121.300 -0.205 0.000 3.213 40 W HA 0.378 nan 4.660 nan 0.000 0.318 40 W C -2.389 173.986 176.519 -0.240 0.000 1.248 40 W CA -1.495 55.713 57.345 -0.227 0.000 1.187 40 W CB 1.029 30.410 29.460 -0.132 0.000 1.403 40 W HN -0.383 7.428 8.180 -0.615 0.000 0.556 41 V N -4.517 115.414 119.914 0.027 0.000 3.159 41 V HA 0.382 nan 4.120 nan 0.000 0.308 41 V C -2.850 173.308 176.094 0.107 0.000 1.190 41 V CA -3.345 58.854 62.300 -0.169 0.000 1.037 41 V CB 0.767 32.090 31.823 -0.834 0.000 1.060 41 V HN 0.136 8.384 8.190 0.096 0.000 0.437 42 P HA 0.225 nan 4.420 nan 0.000 0.271 42 P C -1.112 176.264 177.300 0.127 0.000 1.216 42 P CA -0.348 62.850 63.100 0.165 0.000 0.776 42 P CB 0.951 32.770 31.700 0.198 0.000 0.881 43 S N 0.595 116.351 115.700 0.094 0.000 2.585 43 S HA 0.361 nan 4.470 nan 0.000 0.277 43 S C 1.679 176.274 174.600 -0.009 0.000 1.241 43 S CA -2.551 55.687 58.200 0.064 0.000 1.041 43 S CB 1.277 64.508 63.200 0.051 0.000 0.987 43 S HN 0.072 8.433 8.310 0.084 0.000 0.512 44 I N 0.097 120.563 120.570 -0.174 0.000 3.083 44 I HA -0.209 nan 4.170 nan 0.000 0.273 44 I C 0.404 176.328 176.117 -0.320 0.000 1.297 44 I CA 1.506 62.664 61.300 -0.236 0.000 1.452 44 I CB -0.237 37.572 38.000 -0.319 0.000 1.078 44 I HN 0.328 8.420 8.210 -0.196 0.000 0.484 45 H N -0.348 118.793 119.070 0.118 0.000 2.550 45 H HA 0.225 nan 4.556 nan 0.000 0.304 45 H C -0.620 174.785 175.328 0.129 0.000 1.086 45 H CA -0.844 55.281 56.048 0.129 0.000 1.089 45 H CB -1.303 28.572 29.762 0.188 0.000 1.528 45 H HN -0.521 7.533 8.280 -0.257 0.072 0.539 46 c N -1.923 116.761 118.600 0.140 0.000 2.657 46 c HA -0.014 nan 4.570 nan 0.000 0.404 46 c C 0.277 174.450 174.090 0.138 0.000 1.291 46 c CA -2.293 54.112 56.329 0.127 0.000 2.218 46 c CB 0.816 43.396 42.510 0.116 0.000 2.687 46 c HN -0.618 7.588 8.230 0.090 0.078 0.634 47 K N 1.333 121.802 120.400 0.115 0.000 2.258 47 K HA 0.032 nan 4.320 nan 0.000 0.264 47 K C 1.643 178.353 176.600 0.182 0.000 1.007 47 K CA -0.566 55.791 56.287 0.117 0.000 0.941 47 K CB 0.345 32.891 32.500 0.076 0.000 0.966 47 K HN 0.149 8.450 8.250 0.086 0.000 0.480 48 L N 3.412 124.754 121.223 0.198 0.000 2.265 48 L HA -0.229 nan 4.340 nan 0.000 0.215 48 L C 1.617 178.750 176.870 0.438 0.000 1.117 48 L CA 2.422 57.468 54.840 0.343 0.000 0.782 48 L CB -0.184 41.986 42.059 0.186 0.000 0.914 48 L HN 0.532 8.846 8.230 0.140 0.000 0.441 49 L N -3.022 118.325 121.223 0.208 0.000 2.187 49 L HA -0.270 nan 4.340 nan 0.000 0.213 49 L C 0.577 177.438 176.870 -0.016 0.000 1.100 49 L CA 1.489 56.389 54.840 0.099 0.000 0.765 49 L CB -0.777 41.304 42.059 0.037 0.000 0.904 49 L HN -0.427 7.862 8.230 0.156 0.035 0.437 50 D N -0.497 119.898 120.400 -0.008 0.000 2.470 50 D HA 0.025 nan 4.640 nan 0.000 0.226 50 D C 0.886 176.940 176.300 -0.409 0.000 1.196 50 D CA -0.840 53.081 54.000 -0.130 0.000 0.979 50 D CB -0.921 39.857 40.800 -0.036 0.000 1.059 50 D HN -0.460 7.802 8.370 0.105 0.171 0.515 51 I N 4.714 124.880 120.570 -0.673 0.000 2.335 51 I HA -0.541 nan 4.170 nan 0.000 0.251 51 I C 1.179 176.809 176.117 -0.812 0.000 1.129 51 I CA 3.070 63.563 61.300 -1.346 0.000 1.402 51 I CB -0.170 37.283 38.000 -0.912 0.000 1.069 51 I HN -0.140 7.768 8.210 -0.453 0.031 0.424 52 A N -0.379 122.228 122.820 -0.355 0.000 1.940 52 A HA -0.274 nan 4.320 nan 0.000 0.219 52 A C 2.021 179.667 177.584 0.102 0.000 1.176 52 A CA 2.790 54.792 52.037 -0.058 0.000 0.631 52 A CB -1.448 17.543 19.000 -0.015 0.000 0.814 52 A HN 0.171 8.117 8.150 -0.322 0.011 0.446 53 c N -1.610 116.999 118.600 0.016 0.000 2.425 53 c HA -0.187 nan 4.570 nan 0.000 0.277 53 c C 1.933 176.174 174.090 0.250 0.000 1.280 53 c CA 3.577 60.001 56.329 0.158 0.000 1.744 53 c CB -1.814 40.795 42.510 0.165 0.000 1.989 53 c HN -0.332 7.808 8.230 -0.121 0.017 0.491 54 W N -1.006 120.317 121.300 0.038 0.000 2.350 54 W HA -0.249 nan 4.660 nan 0.000 0.289 54 W C 1.447 177.934 176.519 -0.054 0.000 1.215 54 W CA 1.064 58.407 57.345 -0.004 0.000 1.236 54 W CB -1.044 28.408 29.460 -0.012 0.000 1.130 54 W HN -0.522 7.527 8.180 -0.028 0.115 0.541 55 I N -8.956 111.658 120.570 0.073 0.000 3.941 55 I HA 0.067 nan 4.170 nan 0.000 0.335 55 I C -0.267 175.571 176.117 -0.464 0.000 1.402 55 I CA -0.386 60.806 61.300 -0.180 0.000 1.112 55 I CB -0.599 37.249 38.000 -0.254 0.000 1.043 55 I HN -0.749 7.366 8.210 0.070 0.137 0.395 56 H N -0.608 118.434 119.070 -0.048 0.000 2.927 56 H HA 0.280 nan 4.556 nan 0.000 0.316 56 H C -1.741 173.535 175.328 -0.087 0.000 1.403 56 H CA -1.637 54.339 56.048 -0.120 0.000 1.288 56 H CB 3.376 33.127 29.762 -0.018 0.000 1.944 56 H HN -0.659 7.660 8.280 0.066 0.000 0.629 57 H N -1.347 117.890 119.070 0.278 0.000 2.511 57 H HA 0.127 nan 4.556 nan 0.000 0.346 57 H C -0.854 174.719 175.328 0.409 0.000 1.128 57 H CA 0.180 56.377 56.048 0.249 0.000 1.342 57 H CB 0.828 30.682 29.762 0.153 0.000 1.470 57 H HN 0.291 8.759 8.280 0.313 0.000 0.546 58 K N 1.206 121.902 120.400 0.492 0.000 2.318 58 K HA 0.330 nan 4.320 nan 0.000 0.249 58 K C -1.611 175.275 176.600 0.478 0.000 0.942 58 K CA -1.390 55.127 56.287 0.384 0.000 0.808 58 K CB 2.967 35.583 32.500 0.194 0.000 1.189 58 K HN 0.080 8.573 8.250 0.405 0.000 0.428 59 Y N 4.097 124.542 120.300 0.241 0.000 2.350 59 Y HA -0.031 nan 4.550 nan 0.000 0.340 59 Y C -1.834 174.102 175.900 0.061 0.000 1.006 59 Y CA -1.236 57.010 58.100 0.243 0.000 1.166 59 Y CB 1.517 40.006 38.460 0.048 0.000 1.168 59 Y HN 0.691 9.170 8.280 0.331 0.000 0.502 60 N N 8.118 126.509 118.700 -0.514 0.000 2.485 60 N HA 0.230 nan 4.740 nan 0.000 0.243 60 N C 0.806 175.864 175.510 -0.752 0.000 0.987 60 N CA -1.907 50.833 53.050 -0.517 0.000 0.940 60 N CB 0.296 38.642 38.487 -0.236 0.000 1.122 60 N HN 0.007 8.561 8.380 -0.258 -0.329 0.509 61 S N 7.101 122.328 115.700 -0.787 0.000 2.370 61 S HA -0.342 nan 4.470 nan 0.000 0.226 61 S C 1.232 175.594 174.600 -0.395 0.000 1.033 61 S CA 3.642 61.359 58.200 -0.804 0.000 1.011 61 S CB -0.187 62.353 63.200 -1.101 0.000 0.852 61 S HN 0.719 8.658 8.310 -0.618 0.000 0.457 62 D N 0.557 120.810 120.400 -0.245 0.000 2.265 62 D HA -0.151 nan 4.640 nan 0.000 0.208 62 D C 0.709 176.973 176.300 -0.059 0.000 0.977 62 D CA 2.230 56.170 54.000 -0.100 0.000 0.871 62 D CB -0.273 40.491 40.800 -0.061 0.000 0.925 62 D HN -0.560 7.823 8.370 -0.251 -0.164 0.485 63 K N -2.032 118.317 120.400 -0.084 0.000 2.811 63 K HA 0.155 nan 4.320 nan 0.000 0.217 63 K C -1.259 175.350 176.600 0.015 0.000 1.115 63 K CA -0.527 55.741 56.287 -0.032 0.000 1.179 63 K CB 0.258 32.731 32.500 -0.046 0.000 0.994 63 K HN -0.745 7.352 8.250 -0.158 0.058 0.464 64 S N -0.913 114.817 115.700 0.051 0.000 2.720 64 S HA 0.178 nan 4.470 nan 0.000 0.278 64 S C 0.644 175.330 174.600 0.144 0.000 1.172 64 S CA -0.885 57.388 58.200 0.123 0.000 1.019 64 S CB 1.583 64.909 63.200 0.211 0.000 1.049 64 S HN -0.628 7.632 8.310 0.036 0.071 0.483 65 S N 9.217 124.984 115.700 0.112 0.000 2.370 65 S HA -0.221 nan 4.470 nan 0.000 0.226 65 S C 0.990 175.661 174.600 0.118 0.000 1.033 65 S CA 3.206 61.465 58.200 0.099 0.000 1.011 65 S CB -0.005 63.239 63.200 0.072 0.000 0.852 65 S HN 0.710 9.077 8.310 0.095 0.000 0.457 66 T N -4.376 110.258 114.554 0.133 0.000 3.169 66 T HA 0.033 nan 4.350 nan 0.000 0.250 66 T C -0.514 174.273 174.700 0.144 0.000 1.111 66 T CA -0.824 61.347 62.100 0.117 0.000 1.010 66 T CB -0.318 68.608 68.868 0.097 0.000 0.984 66 T HN -0.329 7.993 8.240 0.138 0.000 0.537 67 Y N 3.093 123.460 120.300 0.112 0.000 2.544 67 Y HA -0.258 nan 4.550 nan 0.000 0.330 67 Y C -1.089 174.876 175.900 0.108 0.000 1.136 67 Y CA 1.096 59.282 58.100 0.145 0.000 1.417 67 Y CB 0.530 39.094 38.460 0.173 0.000 1.229 67 Y HN -0.857 7.535 8.280 0.309 0.073 0.532 68 V N 9.633 129.164 119.914 -0.638 0.000 2.487 68 V HA 0.234 nan 4.120 nan 0.000 0.298 68 V C -1.648 173.991 176.094 -0.758 0.000 1.028 68 V CA -1.612 60.379 62.300 -0.515 0.000 0.860 68 V CB 2.795 34.493 31.823 -0.209 0.000 0.991 68 V HN 0.719 8.483 8.190 -0.538 0.103 0.427 69 K N 7.317 127.368 120.400 -0.582 0.000 2.326 69 K HA -0.041 nan 4.320 nan 0.000 0.275 69 K C -1.189 175.368 176.600 -0.073 0.000 1.018 69 K CA 1.050 57.182 56.287 -0.258 0.000 0.962 69 K CB 0.518 33.007 32.500 -0.018 0.000 0.953 69 K HN 0.223 8.241 8.250 -0.387 0.000 0.475 70 N N 4.698 123.431 118.700 0.056 0.000 3.419 70 N HA 0.208 nan 4.740 nan 0.000 0.224 70 N C 0.569 176.139 175.510 0.100 0.000 1.114 70 N CA 0.023 53.113 53.050 0.067 0.000 1.144 70 N CB 2.431 40.969 38.487 0.085 0.000 1.459 70 N HN 0.378 8.854 8.380 0.159 0.000 0.632 71 G N -0.330 108.578 108.800 0.180 0.000 2.352 71 G HA2 -0.327 nan 3.960 nan 0.000 0.204 71 G HA3 -0.327 nan 3.960 nan 0.000 0.204 71 G C -0.693 174.306 174.900 0.165 0.000 1.004 71 G CA -0.089 45.088 45.100 0.128 0.000 0.648 71 G HN -0.139 8.314 8.290 0.271 0.000 0.491 72 T N 5.431 120.083 114.554 0.164 0.000 2.871 72 T HA -0.080 nan 4.350 nan 0.000 0.296 72 T C 0.014 174.859 174.700 0.242 0.000 0.998 72 T CA 1.120 63.315 62.100 0.158 0.000 1.162 72 T CB 0.150 69.091 68.868 0.121 0.000 0.947 72 T HN -0.052 8.600 8.240 0.140 -0.328 0.536 73 S N 5.199 121.011 115.700 0.187 0.000 2.572 73 S HA 0.407 nan 4.470 nan 0.000 0.279 73 S C -0.825 173.899 174.600 0.206 0.000 1.341 73 S CA 1.179 59.481 58.200 0.170 0.000 1.043 73 S CB 0.586 63.819 63.200 0.055 0.000 0.887 73 S HN 0.175 8.561 8.310 0.127 0.000 0.516 74 F N 0.908 120.862 119.950 0.008 0.000 2.650 74 F HA 0.471 nan 4.527 nan 0.000 0.320 74 F C -2.408 173.350 175.800 -0.070 0.000 1.091 74 F CA -1.967 56.016 58.000 -0.029 0.000 0.962 74 F CB 2.971 41.947 39.000 -0.041 0.000 1.363 74 F HN 0.272 8.443 8.300 -0.215 0.000 0.482 75 D N -0.068 120.298 120.400 -0.056 0.000 2.936 75 D HA 0.536 nan 4.640 nan 0.000 0.238 75 D C -1.411 174.855 176.300 -0.057 0.000 1.248 75 D CA 0.254 54.136 54.000 -0.197 0.000 0.903 75 D CB 3.361 44.105 40.800 -0.093 0.000 1.544 75 D HN 0.043 8.499 8.370 0.144 0.000 0.543 76 I N 2.584 123.029 120.570 -0.210 0.000 2.466 76 I HA 0.279 nan 4.170 nan 0.000 0.289 76 I C -1.515 174.312 176.117 -0.483 0.000 1.026 76 I CA -0.994 60.137 61.300 -0.280 0.000 1.078 76 I CB 3.430 41.190 38.000 -0.401 0.000 1.249 76 I HN 0.608 8.598 8.210 -0.367 0.000 0.429 77 H N 5.871 124.748 119.070 -0.323 0.000 2.459 77 H HA 0.454 nan 4.556 nan 0.000 0.332 77 H C -1.191 173.976 175.328 -0.270 0.000 1.094 77 H CA -0.692 55.218 56.048 -0.230 0.000 1.224 77 H CB 1.972 31.668 29.762 -0.110 0.000 1.449 77 H HN 0.191 8.412 8.280 -0.099 0.000 0.484 78 Y N 2.961 123.309 120.300 0.081 0.000 2.565 78 Y HA 0.087 nan 4.550 nan 0.000 0.325 78 Y C 1.618 177.567 175.900 0.082 0.000 1.221 78 Y CA -1.229 56.921 58.100 0.083 0.000 1.316 78 Y CB 1.362 39.864 38.460 0.071 0.000 1.404 78 Y HN 0.479 8.691 8.280 0.057 0.102 0.527 79 G N 0.404 109.362 108.800 0.264 0.000 3.581 79 G HA2 0.037 nan 3.960 nan 0.000 0.255 79 G HA3 0.037 nan 3.960 nan 0.000 0.255 79 G C -1.289 173.687 174.900 0.126 0.000 1.121 79 G CA 0.327 45.519 45.100 0.153 0.000 1.739 79 G HN 0.500 8.974 8.290 0.306 0.000 0.646 80 S N -0.019 115.766 115.700 0.142 0.000 7.144 80 S HA -0.084 nan 4.470 nan 0.000 0.060 80 S C 0.146 174.809 174.600 0.105 0.000 1.471 80 S CA -0.005 58.258 58.200 0.104 0.000 1.045 80 S CB 0.541 63.793 63.200 0.086 0.000 1.256 80 S HN 0.003 8.341 8.310 0.167 0.072 0.546 81 G N 0.887 109.766 108.800 0.132 0.000 2.441 81 G HA2 0.394 nan 3.960 nan 0.000 0.334 81 G HA3 0.394 nan 3.960 nan 0.000 0.334 81 G C -2.053 172.885 174.900 0.063 0.000 1.161 81 G CA -0.962 44.188 45.100 0.083 0.000 0.935 81 G HN -0.093 8.307 8.290 0.183 0.000 0.488 82 S N -0.114 115.521 115.700 -0.108 0.000 2.689 82 S HA 0.849 nan 4.470 nan 0.000 0.306 82 S C -1.345 173.047 174.600 -0.346 0.000 1.104 82 S CA -0.749 57.238 58.200 -0.355 0.000 0.973 82 S CB 2.251 65.096 63.200 -0.592 0.000 1.121 82 S HN -0.078 8.171 8.310 -0.101 0.000 0.523 83 L N -3.563 117.373 121.223 -0.479 0.000 2.999 83 L HA 0.653 nan 4.340 nan 0.000 0.274 83 L C -2.432 174.100 176.870 -0.563 0.000 1.044 83 L CA -0.993 53.552 54.840 -0.491 0.000 0.943 83 L CB 2.587 44.264 42.059 -0.638 0.000 1.522 83 L HN 0.527 8.417 8.230 -0.566 0.000 0.400 84 S N -2.109 113.216 115.700 -0.626 0.000 2.587 84 S HA 0.734 nan 4.470 nan 0.000 0.269 84 S C -0.859 173.215 174.600 -0.878 0.000 1.154 84 S CA -0.844 56.820 58.200 -0.893 0.000 0.824 84 S CB 2.722 65.595 63.200 -0.544 0.000 1.118 84 S HN 0.160 8.159 8.310 -0.518 0.000 0.462 85 G N -1.380 106.758 108.800 -1.104 0.000 2.498 85 G HA2 0.302 nan 3.960 nan 0.000 0.181 85 G HA3 0.302 nan 3.960 nan 0.000 0.181 85 G C -3.185 171.639 174.900 -0.126 0.000 1.169 85 G CA 0.714 45.552 45.100 -0.436 0.000 0.992 85 G HN -0.229 7.203 8.290 -1.429 0.000 0.490 86 Y N -3.162 117.292 120.300 0.256 0.000 2.581 86 Y HA 0.838 nan 4.550 nan 0.000 0.345 86 Y C -1.815 174.322 175.900 0.394 0.000 1.036 86 Y CA -2.819 55.478 58.100 0.327 0.000 1.042 86 Y CB 3.098 41.664 38.460 0.178 0.000 1.289 86 Y HN -0.113 8.052 8.280 -0.192 0.000 0.471 87 L N 1.105 122.567 121.223 0.400 0.000 2.399 87 L HA 0.220 nan 4.340 nan 0.000 0.266 87 L C -0.306 176.714 176.870 0.249 0.000 1.114 87 L CA 0.264 55.209 54.840 0.173 0.000 0.804 87 L CB 0.848 42.964 42.059 0.095 0.000 1.146 87 L HN 0.572 8.955 8.230 0.431 0.105 0.451 88 S N -0.758 115.037 115.700 0.159 0.000 2.638 88 S HA 0.615 nan 4.470 nan 0.000 0.274 88 S C -2.008 172.647 174.600 0.092 0.000 1.157 88 S CA -0.891 57.452 58.200 0.239 0.000 0.826 88 S CB 3.432 66.936 63.200 0.506 0.000 1.139 88 S HN -0.099 8.241 8.310 0.049 0.000 0.474 89 Q N 0.685 120.502 119.800 0.028 0.000 2.375 89 Q HA 0.316 nan 4.340 nan 0.000 0.271 89 Q C -2.257 173.753 176.000 0.016 0.000 1.074 89 Q CA -0.943 54.849 55.803 -0.020 0.000 0.808 89 Q CB 3.445 32.143 28.738 -0.065 0.000 1.327 89 Q HN 0.376 8.612 8.270 -0.056 0.000 0.441 90 D N -0.229 120.187 120.400 0.027 0.000 2.769 90 D HA 0.121 nan 4.640 nan 0.000 0.309 90 D C -1.527 174.795 176.300 0.036 0.000 1.315 90 D CA -0.337 53.708 54.000 0.075 0.000 0.780 90 D CB 2.851 43.751 40.800 0.167 0.000 1.312 90 D HN 0.098 8.466 8.370 -0.003 0.000 0.437 91 T N 2.814 117.402 114.554 0.056 0.000 2.817 91 T HA 0.201 nan 4.350 nan 0.000 0.293 91 T C -0.721 174.001 174.700 0.037 0.000 0.964 91 T CA 0.564 62.689 62.100 0.042 0.000 1.085 91 T CB 0.771 69.671 68.868 0.052 0.000 0.921 91 T HN 0.322 8.615 8.240 0.087 0.000 0.502 92 V N 5.015 124.943 119.914 0.023 0.000 2.394 92 V HA 0.389 nan 4.120 nan 0.000 0.282 92 V C -0.569 175.550 176.094 0.042 0.000 1.031 92 V CA -1.217 61.099 62.300 0.026 0.000 0.881 92 V CB 0.751 32.578 31.823 0.007 0.000 0.982 92 V HN 0.372 8.572 8.190 0.018 0.000 0.451 93 S N 8.399 124.133 115.700 0.056 0.000 2.449 93 S HA 0.366 nan 4.470 nan 0.000 0.310 93 S C -1.867 172.774 174.600 0.067 0.000 1.096 93 S CA -1.353 56.879 58.200 0.053 0.000 1.095 93 S CB 1.169 64.400 63.200 0.051 0.000 1.007 93 S HN 0.650 8.883 8.310 0.065 0.116 0.474 94 V N 5.179 125.132 119.914 0.065 0.000 2.487 94 V HA 0.392 nan 4.120 nan 0.000 0.298 94 V C -1.525 174.597 176.094 0.048 0.000 1.028 94 V CA -3.314 59.036 62.300 0.083 0.000 0.860 94 V CB 1.431 33.310 31.823 0.094 0.000 0.991 94 V HN 0.499 8.718 8.190 0.049 0.000 0.427 95 P HA 0.213 nan 4.420 nan 0.000 0.282 95 P C -1.825 175.508 177.300 0.055 0.000 1.286 95 P CA -0.889 62.250 63.100 0.065 0.000 0.777 95 P CB 1.201 32.930 31.700 0.048 0.000 1.184 96 c N 0.066 118.696 118.600 0.050 0.000 2.657 96 c HA -0.045 nan 4.570 nan 0.000 0.404 96 c C 0.157 174.256 174.090 0.015 0.000 1.369 96 c CA 1.060 57.405 56.329 0.026 0.000 1.665 96 c CB -0.862 41.647 42.510 -0.003 0.000 2.453 96 c HN 0.330 8.595 8.230 0.058 0.000 0.599 97 Q N 0.000 119.810 119.800 0.016 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.810 55.803 0.013 0.000 1.022 97 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 97 Q HN 0.000 8.283 8.270 0.021 0.000 0.481