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 1lyw_1_G DATA FIRST_RESID 3 DATA SEQUENCE IPEVLKNYMD AQYYGEIGIG TPPQcFTVVF DTGSSNLWVP SIHcKLLDIA DATA SEQUENCE cWIHHKYNSD KSSTYVKNGT SFDIHYGSGS LSGYLSQDTV SVPcQ 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.086 176.117 -0.052 0.000 1.063 3 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 3 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 4 P HA 0.147 nan 4.420 nan 0.000 0.272 4 P C -0.057 177.195 177.300 -0.081 0.000 1.230 4 P CA -0.412 62.656 63.100 -0.053 0.000 0.788 4 P CB 0.638 32.315 31.700 -0.039 0.000 0.949 5 E N 0.635 120.786 120.200 -0.081 0.000 2.268 5 E HA -0.241 nan 4.350 nan 0.000 0.195 5 E C 1.959 178.504 176.600 -0.092 0.000 0.995 5 E CA 2.192 58.526 56.400 -0.111 0.000 0.836 5 E CB -0.809 28.854 29.700 -0.061 0.000 0.763 5 E HN 0.524 8.851 8.360 -0.055 0.000 0.491 6 V N -0.096 119.784 119.914 -0.057 0.000 2.594 6 V HA -0.259 nan 4.120 nan 0.000 0.253 6 V C 0.744 176.797 176.094 -0.069 0.000 1.069 6 V CA 2.274 64.546 62.300 -0.046 0.000 1.082 6 V CB -1.014 30.792 31.823 -0.028 0.000 0.680 6 V HN 0.084 8.204 8.190 -0.046 0.042 0.469 7 L N -2.783 118.389 121.223 -0.084 0.000 2.270 7 L HA -0.123 nan 4.340 nan 0.000 0.210 7 L C 0.581 177.365 176.870 -0.144 0.000 1.104 7 L CA 0.844 55.630 54.840 -0.090 0.000 0.804 7 L CB 0.217 42.234 42.059 -0.071 0.000 0.937 7 L HN -0.520 7.523 8.230 -0.083 0.137 0.450 8 K N -0.412 119.855 120.400 -0.221 0.000 2.295 8 K HA -0.116 nan 4.320 nan 0.000 0.270 8 K C -0.395 175.936 176.600 -0.448 0.000 1.011 8 K CA 0.318 56.355 56.287 -0.417 0.000 0.953 8 K CB 1.149 33.288 32.500 -0.601 0.000 0.956 8 K HN -0.684 7.317 8.250 -0.195 0.132 0.477 9 N N 2.805 121.192 118.700 -0.521 0.000 2.236 9 N HA -0.169 nan 4.740 nan 0.000 0.195 9 N C 1.192 176.583 175.510 -0.199 0.000 1.048 9 N CA 2.251 55.135 53.050 -0.275 0.000 0.927 9 N CB 0.240 38.664 38.487 -0.104 0.000 1.112 9 N HN 0.089 8.123 8.380 -0.578 0.000 0.482 10 Y N -5.663 114.653 120.300 0.026 0.000 4.766 10 Y HA -0.341 nan 4.550 nan 0.000 0.263 10 Y C -1.050 174.848 175.900 -0.004 0.000 0.989 10 Y CA 1.297 59.409 58.100 0.020 0.000 1.987 10 Y CB -2.032 36.480 38.460 0.088 0.000 1.328 10 Y HN 0.180 8.555 8.280 0.158 0.000 0.489 11 M N 1.450 121.121 119.600 0.119 0.000 2.072 11 M HA 0.041 nan 4.480 nan 0.000 0.331 11 M C -0.050 176.263 176.300 0.022 0.000 1.004 11 M CA -0.409 54.927 55.300 0.061 0.000 0.952 11 M CB -0.016 32.615 32.600 0.052 0.000 1.511 11 M HN -0.628 7.664 8.290 0.074 0.043 0.422 12 D N 3.339 123.730 120.400 -0.015 0.000 2.746 12 D HA -0.333 nan 4.640 nan 0.000 0.241 12 D C -1.502 174.798 176.300 0.001 0.000 1.140 12 D CA 0.322 54.307 54.000 -0.024 0.000 0.707 12 D CB -0.443 40.356 40.800 -0.003 0.000 1.034 12 D HN 0.438 8.786 8.370 -0.037 0.000 0.423 13 A N -0.649 122.169 122.820 -0.002 0.000 2.351 13 A HA -0.058 nan 4.320 nan 0.000 0.257 13 A C 0.029 177.692 177.584 0.132 0.000 1.087 13 A CA -0.104 51.979 52.037 0.076 0.000 0.798 13 A CB 1.223 20.303 19.000 0.134 0.000 1.033 13 A HN -0.216 7.893 8.150 -0.069 0.000 0.488 14 Q N -1.770 118.071 119.800 0.069 0.000 2.297 14 Q HA -0.054 nan 4.340 nan 0.000 0.203 14 Q C 0.098 176.020 176.000 -0.131 0.000 0.931 14 Q CA 1.116 56.867 55.803 -0.087 0.000 0.885 14 Q CB 0.861 29.365 28.738 -0.389 0.000 0.991 14 Q HN 0.381 8.679 8.270 0.048 0.000 0.498 15 Y N 0.199 120.638 120.300 0.232 0.000 2.504 15 Y HA 0.093 nan 4.550 nan 0.000 0.339 15 Y C -1.761 174.262 175.900 0.206 0.000 0.974 15 Y CA -1.610 56.607 58.100 0.196 0.000 1.232 15 Y CB -1.245 37.343 38.460 0.214 0.000 1.108 15 Y HN -0.321 8.092 8.280 0.222 0.000 0.509 16 Y N -0.317 120.035 120.300 0.086 0.000 2.677 16 Y HA 0.576 nan 4.550 nan 0.000 0.334 16 Y C -1.914 173.779 175.900 -0.346 0.000 1.196 16 Y CA -1.650 56.199 58.100 -0.417 0.000 1.059 16 Y CB 2.246 40.526 38.460 -0.301 0.000 1.315 16 Y HN -0.170 7.980 8.280 -0.218 0.000 0.455 17 G N -2.020 106.447 108.800 -0.555 0.000 2.495 17 G HA2 0.049 nan 3.960 nan 0.000 0.294 17 G HA3 0.049 nan 3.960 nan 0.000 0.294 17 G C -3.079 171.801 174.900 -0.034 0.000 1.397 17 G CA -0.053 44.970 45.100 -0.128 0.000 0.790 17 G HN 0.174 7.948 8.290 -0.859 0.000 0.486 18 E N -0.344 119.903 120.200 0.079 0.000 2.229 18 E HA 0.608 nan 4.350 nan 0.000 0.283 18 E C -0.480 176.197 176.600 0.128 0.000 1.030 18 E CA 0.332 56.787 56.400 0.093 0.000 0.836 18 E CB 1.064 30.805 29.700 0.070 0.000 1.068 18 E HN 0.154 8.565 8.360 0.085 0.000 0.401 19 I N -2.172 118.480 120.570 0.137 0.000 3.133 19 I HA 0.871 nan 4.170 nan 0.000 0.311 19 I C -1.563 174.643 176.117 0.149 0.000 1.072 19 I CA -2.407 58.976 61.300 0.139 0.000 1.015 19 I CB 3.561 41.637 38.000 0.127 0.000 1.233 19 I HN 0.558 8.854 8.210 0.145 0.000 0.473 20 G N -1.550 107.325 108.800 0.125 0.000 2.524 20 G HA2 0.825 nan 3.960 nan 0.000 0.310 20 G HA3 0.825 nan 3.960 nan 0.000 0.310 20 G C -2.439 172.546 174.900 0.142 0.000 1.279 20 G CA -1.552 43.631 45.100 0.138 0.000 0.974 20 G HN 0.544 8.797 8.290 0.098 0.095 0.484 21 I N 1.440 122.132 120.570 0.203 0.000 2.512 21 I HA 0.526 nan 4.170 nan 0.000 0.287 21 I C -0.737 175.518 176.117 0.229 0.000 1.069 21 I CA -1.183 60.202 61.300 0.142 0.000 1.056 21 I CB 2.617 40.617 38.000 -0.001 0.000 1.229 21 I HN 0.791 9.128 8.210 0.260 0.029 0.429 22 G N 8.167 117.081 108.800 0.191 0.000 2.566 22 G HA2 -0.257 nan 3.960 nan 0.000 0.599 22 G HA3 -0.257 nan 3.960 nan 0.000 0.599 22 G C -1.931 173.058 174.900 0.147 0.000 1.292 22 G CA -0.436 44.803 45.100 0.231 0.000 0.922 22 G HN 0.350 8.718 8.290 0.129 0.000 0.514 23 T N 0.574 115.208 114.554 0.133 0.000 2.930 23 T HA 0.325 nan 4.350 nan 0.000 0.313 23 T C -2.187 172.555 174.700 0.071 0.000 1.019 23 T CA -2.312 59.840 62.100 0.086 0.000 1.004 23 T CB 1.192 70.103 68.868 0.073 0.000 0.987 23 T HN -0.219 8.117 8.240 0.160 0.000 0.456 24 P HA 0.389 nan 4.420 nan 0.000 0.274 24 P C -2.442 174.894 177.300 0.061 0.000 1.231 24 P CA -2.665 60.460 63.100 0.042 0.000 0.790 24 P CB -0.461 31.249 31.700 0.017 0.000 0.951 25 P HA -0.048 nan 4.420 nan 0.000 0.267 25 P C -1.375 175.951 177.300 0.044 0.000 1.209 25 P CA -0.215 62.931 63.100 0.077 0.000 0.763 25 P CB 0.623 32.359 31.700 0.059 0.000 0.816 26 Q N 4.022 123.876 119.800 0.090 0.000 2.256 26 Q HA 0.223 nan 4.340 nan 0.000 0.254 26 Q C -0.449 175.478 176.000 -0.122 0.000 0.916 26 Q CA -0.957 54.818 55.803 -0.047 0.000 0.932 26 Q CB 1.774 30.551 28.738 0.064 0.000 1.207 26 Q HN 0.318 8.588 8.270 0.194 0.117 0.426 27 c N 3.112 121.513 118.600 -0.332 0.000 2.388 27 c HA 0.569 nan 4.570 nan 0.000 0.362 27 c C -0.633 173.157 174.090 -0.500 0.000 1.266 27 c CA -0.456 55.716 56.329 -0.261 0.000 2.028 27 c CB -0.067 42.325 42.510 -0.197 0.000 2.440 27 c HN 0.515 8.516 8.230 -0.381 0.000 0.547 28 F N 2.454 122.392 119.950 -0.020 0.000 2.578 28 F HA 0.191 nan 4.527 nan 0.000 0.311 28 F C -1.194 174.612 175.800 0.009 0.000 1.094 28 F CA -1.143 56.876 58.000 0.033 0.000 0.923 28 F CB 4.869 43.854 39.000 -0.026 0.000 1.230 28 F HN 0.685 9.122 8.300 0.228 0.000 0.450 29 T N 3.144 117.823 114.554 0.208 0.000 2.733 29 T HA 0.468 nan 4.350 nan 0.000 0.294 29 T C -0.257 174.412 174.700 -0.051 0.000 0.956 29 T CA -1.362 60.790 62.100 0.086 0.000 0.987 29 T CB -0.397 68.547 68.868 0.127 0.000 0.920 29 T HN 0.205 8.605 8.240 0.267 0.000 0.470 30 V N 1.127 120.941 119.914 -0.167 0.000 3.103 30 V HA 0.620 nan 4.120 nan 0.000 0.318 30 V C -1.865 173.979 176.094 -0.417 0.000 1.114 30 V CA -2.947 59.156 62.300 -0.329 0.000 1.020 30 V CB 2.951 34.576 31.823 -0.330 0.000 1.085 30 V HN 0.324 8.411 8.190 -0.171 0.000 0.446 31 V N -1.486 118.199 119.914 -0.382 0.000 2.465 31 V HA 0.393 nan 4.120 nan 0.000 0.279 31 V C 0.645 176.654 176.094 -0.142 0.000 1.045 31 V CA -0.635 61.528 62.300 -0.229 0.000 0.938 31 V CB -0.133 31.606 31.823 -0.139 0.000 0.986 31 V HN 0.083 8.010 8.190 -0.438 0.000 0.467 32 F N 7.702 127.718 119.950 0.111 0.000 2.462 32 F HA 0.041 nan 4.527 nan 0.000 0.354 32 F C -0.654 175.195 175.800 0.083 0.000 1.192 32 F CA -2.018 56.020 58.000 0.063 0.000 1.173 32 F CB -1.089 37.945 39.000 0.058 0.000 1.402 32 F HN 0.415 8.726 8.300 0.019 0.000 0.595 33 D N 4.618 125.156 120.400 0.230 0.000 2.427 33 D HA 0.143 nan 4.640 nan 0.000 0.226 33 D C 0.804 177.180 176.300 0.126 0.000 1.076 33 D CA -1.291 52.822 54.000 0.188 0.000 0.849 33 D CB 1.394 42.316 40.800 0.203 0.000 1.052 33 D HN -0.446 8.043 8.370 0.198 0.000 0.515 34 T N 1.429 116.040 114.554 0.096 0.000 3.252 34 T HA 0.196 nan 4.350 nan 0.000 0.250 34 T C 0.793 175.523 174.700 0.050 0.000 1.123 34 T CA 0.137 62.267 62.100 0.050 0.000 1.006 34 T CB -0.904 67.975 68.868 0.017 0.000 0.992 34 T HN 0.445 8.749 8.240 0.106 0.000 0.547 35 G N 1.607 110.451 108.800 0.073 0.000 3.126 35 G HA2 0.256 nan 3.960 nan 0.000 0.224 35 G HA3 0.256 nan 3.960 nan 0.000 0.224 35 G C -1.368 173.570 174.900 0.062 0.000 1.142 35 G CA -0.275 44.860 45.100 0.058 0.000 0.759 35 G HN -0.223 8.262 8.290 0.100 -0.135 0.550 36 S N -0.914 114.831 115.700 0.076 0.000 2.685 36 S HA 0.325 nan 4.470 nan 0.000 0.282 36 S C -1.472 173.163 174.600 0.059 0.000 1.159 36 S CA -0.650 57.597 58.200 0.079 0.000 0.833 36 S CB 2.111 65.386 63.200 0.126 0.000 1.151 36 S HN -0.653 7.650 8.310 0.080 0.055 0.485 37 S N 0.025 115.757 115.700 0.053 0.000 2.977 37 S HA 0.110 nan 4.470 nan 0.000 0.250 37 S C -1.455 173.160 174.600 0.024 0.000 1.005 37 S CA 0.529 58.748 58.200 0.031 0.000 1.081 37 S CB 0.317 63.530 63.200 0.022 0.000 1.018 37 S HN 0.174 8.523 8.310 0.064 0.000 0.539 38 N N 0.818 119.541 118.700 0.037 0.000 2.310 38 N HA 0.204 nan 4.740 nan 0.000 0.292 38 N C -1.508 174.005 175.510 0.006 0.000 1.049 38 N CA 0.193 53.256 53.050 0.021 0.000 0.849 38 N CB 1.959 40.467 38.487 0.035 0.000 1.532 38 N HN -0.376 8.039 8.380 0.059 0.000 0.479 39 L N 3.812 125.009 121.223 -0.044 0.000 2.343 39 L HA 0.334 nan 4.340 nan 0.000 0.275 39 L C -0.845 175.986 176.870 -0.065 0.000 1.056 39 L CA -0.289 54.478 54.840 -0.122 0.000 0.804 39 L CB 1.502 43.484 42.059 -0.129 0.000 1.203 39 L HN 0.104 8.308 8.230 -0.044 0.000 0.440 40 W N 1.166 122.310 121.300 -0.260 0.000 3.419 40 W HA 0.348 nan 4.660 nan 0.000 0.298 40 W C -2.565 173.755 176.519 -0.331 0.000 1.260 40 W CA -1.298 55.866 57.345 -0.302 0.000 1.199 40 W CB 0.855 30.117 29.460 -0.329 0.000 1.349 40 W HN -0.481 7.402 8.180 -0.495 0.000 0.557 41 V N -4.341 115.605 119.914 0.054 0.000 3.181 41 V HA 0.402 nan 4.120 nan 0.000 0.308 41 V C -2.991 173.205 176.094 0.170 0.000 1.214 41 V CA -3.332 58.854 62.300 -0.191 0.000 1.053 41 V CB 0.761 32.009 31.823 -0.959 0.000 1.069 41 V HN 0.166 8.432 8.190 0.126 0.000 0.441 42 P HA 0.238 nan 4.420 nan 0.000 0.272 42 P C -1.137 176.279 177.300 0.193 0.000 1.230 42 P CA -0.414 62.823 63.100 0.228 0.000 0.788 42 P CB 1.056 32.914 31.700 0.264 0.000 0.949 43 S N -0.169 115.605 115.700 0.124 0.000 2.541 43 S HA 0.282 nan 4.470 nan 0.000 0.283 43 S C 0.703 175.357 174.600 0.090 0.000 1.196 43 S CA -2.253 56.014 58.200 0.111 0.000 1.062 43 S CB 1.405 64.620 63.200 0.025 0.000 1.009 43 S HN -0.075 8.290 8.310 0.091 0.000 0.502 44 I N 3.983 124.561 120.570 0.013 0.000 2.567 44 I HA -0.283 nan 4.170 nan 0.000 0.257 44 I C 0.678 176.663 176.117 -0.219 0.000 1.184 44 I CA 0.704 61.927 61.300 -0.130 0.000 1.451 44 I CB -0.116 37.733 38.000 -0.251 0.000 1.089 44 I HN 0.149 8.380 8.210 0.036 0.000 0.441 45 H N 0.862 119.968 119.070 0.060 0.000 2.820 45 H HA 0.040 nan 4.556 nan 0.000 0.291 45 H C -1.333 174.027 175.328 0.054 0.000 1.412 45 H CA -1.067 55.021 56.048 0.066 0.000 1.176 45 H CB -2.570 27.260 29.762 0.113 0.000 1.467 45 H HN -0.611 7.639 8.280 0.035 0.051 0.517 46 c N -1.405 117.250 118.600 0.092 0.000 2.648 46 c HA 0.091 nan 4.570 nan 0.000 0.406 46 c C 0.780 174.914 174.090 0.073 0.000 1.406 46 c CA -0.889 55.486 56.329 0.076 0.000 1.610 46 c CB 0.210 42.766 42.510 0.077 0.000 2.451 46 c HN -0.340 7.819 8.230 0.047 0.099 0.608 47 K N 6.224 126.658 120.400 0.057 0.000 2.632 47 K HA -0.037 nan 4.320 nan 0.000 0.196 47 K C -1.409 175.210 176.600 0.032 0.000 1.023 47 K CA 0.806 57.120 56.287 0.046 0.000 1.098 47 K CB -0.509 32.008 32.500 0.028 0.000 0.862 47 K HN 0.606 8.880 8.250 0.040 0.000 0.504 48 L N -0.763 120.482 121.223 0.037 0.000 2.676 48 L HA 0.108 nan 4.340 nan 0.000 0.262 48 L C -2.044 174.853 176.870 0.045 0.000 0.932 48 L CA -1.044 53.815 54.840 0.032 0.000 0.932 48 L CB 3.270 45.341 42.059 0.020 0.000 1.355 48 L HN -0.680 7.481 8.230 0.046 0.097 0.421 49 L N 5.238 126.488 121.223 0.046 0.000 2.454 49 L HA 0.112 nan 4.340 nan 0.000 0.284 49 L C -1.096 175.804 176.870 0.050 0.000 1.139 49 L CA 0.392 55.270 54.840 0.064 0.000 0.911 49 L CB -0.378 41.720 42.059 0.065 0.000 1.262 49 L HN 0.060 8.312 8.230 0.037 0.000 0.453 50 D N 5.318 125.756 120.400 0.064 0.000 2.531 50 D HA 0.145 nan 4.640 nan 0.000 0.244 50 D C 0.504 176.847 176.300 0.070 0.000 1.090 50 D CA -1.491 52.534 54.000 0.042 0.000 0.989 50 D CB 2.200 43.019 40.800 0.031 0.000 1.433 50 D HN -0.315 8.105 8.370 0.083 0.000 0.492 51 I N -0.227 120.363 120.570 0.033 0.000 2.113 51 I HA -0.447 nan 4.170 nan 0.000 0.242 51 I C 0.924 177.054 176.117 0.021 0.000 1.064 51 I CA 3.642 64.969 61.300 0.046 0.000 1.320 51 I CB 0.016 38.014 38.000 -0.003 0.000 1.028 51 I HN 0.154 8.367 8.210 0.005 0.000 0.406 52 A N -1.887 120.921 122.820 -0.020 0.000 1.917 52 A HA -0.301 nan 4.320 nan 0.000 0.219 52 A C 2.217 179.758 177.584 -0.071 0.000 1.182 52 A CA 2.819 54.791 52.037 -0.108 0.000 0.633 52 A CB -1.485 17.572 19.000 0.095 0.000 0.819 52 A HN 0.303 8.461 8.150 0.014 0.000 0.448 53 c N -0.410 118.231 118.600 0.069 0.000 2.548 53 c HA -0.199 nan 4.570 nan 0.000 0.284 53 c C 2.067 176.211 174.090 0.092 0.000 1.252 53 c CA 3.220 59.615 56.329 0.110 0.000 1.725 53 c CB -1.510 41.069 42.510 0.115 0.000 2.098 53 c HN -0.595 7.775 8.230 0.076 -0.095 0.471 54 W N 2.488 123.753 121.300 -0.058 0.000 2.269 54 W HA -0.459 nan 4.660 nan 0.000 0.336 54 W C 1.578 178.041 176.519 -0.093 0.000 1.333 54 W CA 3.385 60.691 57.345 -0.063 0.000 1.299 54 W CB -0.183 29.239 29.460 -0.063 0.000 1.126 54 W HN 0.379 8.627 8.180 0.277 0.098 0.474 55 I N -8.740 111.744 120.570 -0.143 0.000 2.876 55 I HA -0.161 nan 4.170 nan 0.000 0.264 55 I C 0.462 176.395 176.117 -0.307 0.000 1.204 55 I CA 1.049 62.166 61.300 -0.305 0.000 1.485 55 I CB -0.827 37.076 38.000 -0.161 0.000 1.103 55 I HN -0.454 7.770 8.210 0.024 0.000 0.446 56 H N -0.141 118.844 119.070 -0.141 0.000 2.607 56 H HA 0.001 nan 4.556 nan 0.000 0.367 56 H C -1.298 173.946 175.328 -0.140 0.000 1.181 56 H CA -0.969 54.987 56.048 -0.153 0.000 1.402 56 H CB 1.135 30.903 29.762 0.009 0.000 1.474 56 H HN -0.757 7.390 8.280 -0.222 0.000 0.596 57 H N 0.598 119.762 119.070 0.157 0.000 2.525 57 H HA 0.068 nan 4.556 nan 0.000 0.339 57 H C -0.540 174.913 175.328 0.210 0.000 1.109 57 H CA 0.125 56.171 56.048 -0.003 0.000 1.352 57 H CB 0.740 30.346 29.762 -0.261 0.000 1.461 57 H HN 0.211 8.543 8.280 0.087 0.000 0.533 58 K N 0.697 121.261 120.400 0.272 0.000 2.328 58 K HA 0.238 nan 4.320 nan 0.000 0.246 58 K C -1.487 175.369 176.600 0.425 0.000 0.955 58 K CA -1.633 54.882 56.287 0.379 0.000 0.817 58 K CB 2.509 35.118 32.500 0.183 0.000 1.208 58 K HN 0.142 8.468 8.250 0.127 0.000 0.432 59 Y N 3.393 123.924 120.300 0.384 0.000 2.316 59 Y HA -0.122 nan 4.550 nan 0.000 0.331 59 Y C -1.820 174.135 175.900 0.091 0.000 1.083 59 Y CA -0.635 57.651 58.100 0.310 0.000 1.206 59 Y CB 1.602 40.189 38.460 0.211 0.000 1.195 59 Y HN 0.444 9.044 8.280 0.534 0.000 0.497 60 N N 7.965 126.392 118.700 -0.455 0.000 2.800 60 N HA 0.333 nan 4.740 nan 0.000 0.240 60 N C 0.430 175.499 175.510 -0.735 0.000 1.096 60 N CA -2.351 50.413 53.050 -0.477 0.000 0.877 60 N CB -0.507 37.834 38.487 -0.243 0.000 1.138 60 N HN 0.231 8.818 8.380 -0.292 -0.383 0.509 61 S N 5.118 120.185 115.700 -1.055 0.000 2.389 61 S HA -0.499 nan 4.470 nan 0.000 0.231 61 S C 1.510 175.865 174.600 -0.409 0.000 1.052 61 S CA 3.266 60.874 58.200 -0.986 0.000 1.053 61 S CB -0.308 62.123 63.200 -1.281 0.000 0.886 61 S HN 0.527 8.265 8.310 -0.953 0.000 0.456 62 D N 2.765 123.011 120.400 -0.256 0.000 2.133 62 D HA -0.215 nan 4.640 nan 0.000 0.192 62 D C 1.941 178.199 176.300 -0.069 0.000 1.001 62 D CA 2.620 56.563 54.000 -0.095 0.000 0.844 62 D CB -0.391 40.370 40.800 -0.064 0.000 0.944 62 D HN -0.414 7.889 8.370 -0.275 -0.098 0.447 63 K N -1.819 118.515 120.400 -0.111 0.000 2.790 63 K HA 0.036 nan 4.320 nan 0.000 0.229 63 K C -0.728 175.864 176.600 -0.013 0.000 1.040 63 K CA -1.139 55.114 56.287 -0.058 0.000 1.211 63 K CB -1.480 30.978 32.500 -0.069 0.000 1.002 63 K HN -0.185 7.870 8.250 -0.175 0.090 0.479 64 S N -1.316 114.397 115.700 0.021 0.000 2.614 64 S HA 0.153 nan 4.470 nan 0.000 0.288 64 S C -0.327 174.366 174.600 0.154 0.000 1.137 64 S CA -1.003 57.269 58.200 0.120 0.000 0.992 64 S CB 1.520 64.854 63.200 0.223 0.000 1.026 64 S HN -0.324 7.878 8.310 0.004 0.110 0.486 65 S N 7.278 123.055 115.700 0.129 0.000 2.501 65 S HA 0.123 nan 4.470 nan 0.000 0.220 65 S C 1.161 175.833 174.600 0.120 0.000 0.997 65 S CA 1.666 59.933 58.200 0.111 0.000 0.919 65 S CB 0.777 64.022 63.200 0.073 0.000 0.778 65 S HN 0.370 8.748 8.310 0.112 0.000 0.523 66 T N -2.614 112.027 114.554 0.146 0.000 3.057 66 T HA 0.093 nan 4.350 nan 0.000 0.254 66 T C 0.008 174.798 174.700 0.151 0.000 1.094 66 T CA -0.475 61.699 62.100 0.124 0.000 1.088 66 T CB -0.138 68.797 68.868 0.112 0.000 0.934 66 T HN -0.504 7.801 8.240 0.165 0.034 0.497 67 Y N 3.102 123.480 120.300 0.130 0.000 2.788 67 Y HA -0.312 nan 4.550 nan 0.000 0.341 67 Y C -1.609 174.362 175.900 0.119 0.000 1.258 67 Y CA 1.218 59.419 58.100 0.168 0.000 1.503 67 Y CB 0.832 39.428 38.460 0.227 0.000 1.325 67 Y HN -0.669 7.780 8.280 0.354 0.043 0.614 68 V N 7.133 126.496 119.914 -0.917 0.000 2.610 68 V HA 0.162 nan 4.120 nan 0.000 0.298 68 V C -1.695 173.879 176.094 -0.866 0.000 1.067 68 V CA -1.216 60.661 62.300 -0.704 0.000 0.894 68 V CB 3.171 34.832 31.823 -0.271 0.000 1.015 68 V HN 0.708 8.278 8.190 -0.872 0.097 0.432 69 K N 7.633 127.620 120.400 -0.688 0.000 2.440 69 K HA -0.059 nan 4.320 nan 0.000 0.270 69 K C -1.318 175.246 176.600 -0.060 0.000 0.980 69 K CA 1.503 57.675 56.287 -0.192 0.000 0.953 69 K CB 0.667 33.174 32.500 0.011 0.000 0.925 69 K HN 0.091 8.010 8.250 -0.552 0.000 0.497 70 N N 3.884 122.625 118.700 0.067 0.000 2.575 70 N HA 0.071 nan 4.740 nan 0.000 0.258 70 N C 0.811 176.371 175.510 0.083 0.000 1.019 70 N CA 0.062 53.152 53.050 0.067 0.000 0.909 70 N CB 1.692 40.239 38.487 0.099 0.000 1.728 70 N HN 0.448 8.926 8.380 0.164 0.000 0.604 71 G N 3.139 112.028 108.800 0.149 0.000 2.168 71 G HA2 -0.327 nan 3.960 nan 0.000 0.257 71 G HA3 -0.327 nan 3.960 nan 0.000 0.257 71 G C -0.483 174.468 174.900 0.085 0.000 0.997 71 G CA 0.980 46.117 45.100 0.062 0.000 0.708 71 G HN -0.136 8.307 8.290 0.254 0.000 0.520 72 T N 3.090 117.734 114.554 0.151 0.000 2.794 72 T HA 0.017 nan 4.350 nan 0.000 0.296 72 T C -0.416 174.396 174.700 0.187 0.000 0.949 72 T CA 0.811 62.990 62.100 0.132 0.000 1.101 72 T CB 0.756 69.700 68.868 0.127 0.000 0.905 72 T HN -0.478 8.036 8.240 0.178 -0.167 0.516 73 S N 6.426 122.193 115.700 0.111 0.000 2.565 73 S HA 0.367 nan 4.470 nan 0.000 0.276 73 S C -1.108 173.546 174.600 0.091 0.000 1.326 73 S CA 1.047 59.275 58.200 0.047 0.000 1.045 73 S CB 0.723 63.912 63.200 -0.018 0.000 0.918 73 S HN 0.348 8.701 8.310 0.071 0.000 0.505 74 F N 2.607 122.567 119.950 0.016 0.000 2.556 74 F HA 0.361 nan 4.527 nan 0.000 0.314 74 F C -2.234 173.535 175.800 -0.052 0.000 1.106 74 F CA -1.575 56.415 58.000 -0.017 0.000 0.911 74 F CB 2.913 41.892 39.000 -0.034 0.000 1.190 74 F HN 0.260 8.236 8.300 -0.539 0.000 0.448 75 D N 4.212 124.682 120.400 0.115 0.000 2.363 75 D HA 0.222 nan 4.640 nan 0.000 0.258 75 D C -1.218 175.140 176.300 0.096 0.000 1.259 75 D CA -0.867 53.142 54.000 0.014 0.000 0.921 75 D CB 1.046 41.822 40.800 -0.041 0.000 1.201 75 D HN 0.096 8.571 8.370 0.174 0.000 0.524 76 I N 3.565 124.219 120.570 0.140 0.000 2.331 76 I HA 0.068 nan 4.170 nan 0.000 0.292 76 I C -1.150 175.061 176.117 0.157 0.000 0.998 76 I CA -1.962 59.439 61.300 0.169 0.000 1.267 76 I CB 1.370 39.490 38.000 0.202 0.000 1.386 76 I HN 0.584 8.896 8.210 0.169 0.000 0.476 77 H N 10.280 129.432 119.070 0.137 0.000 2.855 77 H HA 0.042 nan 4.556 nan 0.000 0.238 77 H C -0.865 174.583 175.328 0.200 0.000 1.847 77 H CA -2.120 54.005 56.048 0.127 0.000 1.368 77 H CB -1.478 28.332 29.762 0.081 0.000 1.758 77 H HN 0.374 8.823 8.280 0.283 0.000 0.546 78 Y N 4.616 125.016 120.300 0.167 0.000 2.644 78 Y HA -0.469 nan 4.550 nan 0.000 0.356 78 Y C 0.138 176.153 175.900 0.193 0.000 1.302 78 Y CA 0.194 58.388 58.100 0.158 0.000 1.885 78 Y CB -1.982 36.552 38.460 0.123 0.000 1.597 78 Y HN -0.544 7.910 8.280 0.373 0.050 0.433 79 G N 3.632 112.578 108.800 0.243 0.000 2.698 79 G HA2 -0.617 nan 3.960 nan 0.000 0.337 79 G HA3 -0.617 nan 3.960 nan 0.000 0.337 79 G C 0.845 175.884 174.900 0.233 0.000 1.196 79 G CA 1.498 46.687 45.100 0.148 0.000 0.965 79 G HN 0.153 8.544 8.290 0.201 0.020 0.550 80 S N 5.590 121.406 115.700 0.194 0.000 2.380 80 S HA -0.201 nan 4.470 nan 0.000 0.217 80 S C 0.966 175.731 174.600 0.275 0.000 1.036 80 S CA 1.727 60.045 58.200 0.196 0.000 1.050 80 S CB 0.154 63.434 63.200 0.133 0.000 1.016 80 S HN 0.176 8.579 8.310 0.155 0.000 0.419 81 G N 0.134 109.046 108.800 0.186 0.000 2.543 81 G HA2 0.113 nan 3.960 nan 0.000 0.290 81 G HA3 0.113 nan 3.960 nan 0.000 0.290 81 G C -2.269 172.607 174.900 -0.040 0.000 1.310 81 G CA -1.274 43.863 45.100 0.061 0.000 1.025 81 G HN -0.433 7.972 8.290 0.191 0.000 0.502 82 S N -1.180 114.404 115.700 -0.193 0.000 2.521 82 S HA 0.380 nan 4.470 nan 0.000 0.295 82 S C -1.153 173.314 174.600 -0.222 0.000 1.098 82 S CA -0.881 57.169 58.200 -0.250 0.000 0.999 82 S CB 2.532 65.483 63.200 -0.415 0.000 1.034 82 S HN -0.071 8.140 8.310 -0.165 0.000 0.483 83 L N 6.648 127.711 121.223 -0.266 0.000 2.260 83 L HA 0.326 nan 4.340 nan 0.000 0.289 83 L C -2.361 174.382 176.870 -0.210 0.000 1.057 83 L CA -1.005 53.588 54.840 -0.413 0.000 0.811 83 L CB 1.680 43.250 42.059 -0.815 0.000 1.184 83 L HN 0.822 8.847 8.230 -0.186 0.093 0.429 84 S N 4.878 120.381 115.700 -0.328 0.000 2.546 84 S HA 0.842 nan 4.470 nan 0.000 0.274 84 S C -0.899 173.235 174.600 -0.776 0.000 1.121 84 S CA -1.867 55.989 58.200 -0.574 0.000 0.887 84 S CB 3.707 66.691 63.200 -0.360 0.000 1.094 84 S HN 0.043 8.148 8.310 -0.341 0.000 0.474 85 G N -0.173 107.851 108.800 -1.294 0.000 2.441 85 G HA2 0.294 nan 3.960 nan 0.000 0.225 85 G HA3 0.294 nan 3.960 nan 0.000 0.225 85 G C -3.344 171.071 174.900 -0.808 0.000 1.200 85 G CA 0.759 45.342 45.100 -0.862 0.000 0.947 85 G HN -0.002 7.307 8.290 -1.634 0.000 0.484 86 Y N -3.408 116.726 120.300 -0.276 0.000 2.638 86 Y HA 0.889 nan 4.550 nan 0.000 0.339 86 Y C -1.874 174.207 175.900 0.301 0.000 1.084 86 Y CA -2.861 55.239 58.100 -0.000 0.000 1.068 86 Y CB 3.069 41.528 38.460 -0.002 0.000 1.294 86 Y HN -0.088 7.800 8.280 -0.653 0.000 0.480 87 L N 0.545 122.059 121.223 0.485 0.000 2.357 87 L HA 0.238 nan 4.340 nan 0.000 0.273 87 L C -0.480 176.623 176.870 0.388 0.000 1.080 87 L CA 0.004 55.054 54.840 0.352 0.000 0.803 87 L CB 1.165 43.370 42.059 0.243 0.000 1.174 87 L HN 0.660 9.046 8.230 0.450 0.115 0.443 88 S N 0.285 116.169 115.700 0.306 0.000 2.627 88 S HA 0.525 nan 4.470 nan 0.000 0.283 88 S C -1.981 172.754 174.600 0.226 0.000 1.127 88 S CA -1.008 57.439 58.200 0.412 0.000 0.863 88 S CB 3.116 66.716 63.200 0.665 0.000 1.121 88 S HN -0.096 8.337 8.310 0.205 0.000 0.479 89 Q N 0.288 120.195 119.800 0.177 0.000 2.365 89 Q HA 0.445 nan 4.340 nan 0.000 0.269 89 Q C -2.224 173.848 176.000 0.120 0.000 1.061 89 Q CA -0.688 55.153 55.803 0.064 0.000 0.816 89 Q CB 3.376 32.102 28.738 -0.021 0.000 1.325 89 Q HN 0.272 8.630 8.270 0.148 0.000 0.446 90 D N -0.180 120.272 120.400 0.088 0.000 2.809 90 D HA 0.087 nan 4.640 nan 0.000 0.336 90 D C -1.887 174.448 176.300 0.059 0.000 1.367 90 D CA -0.414 53.665 54.000 0.131 0.000 0.815 90 D CB 2.973 43.904 40.800 0.218 0.000 1.381 90 D HN -0.014 8.379 8.370 0.039 0.000 0.471 91 T N 2.763 117.360 114.554 0.072 0.000 2.749 91 T HA 0.273 nan 4.350 nan 0.000 0.287 91 T C -0.793 173.928 174.700 0.035 0.000 0.970 91 T CA -0.081 62.046 62.100 0.045 0.000 0.980 91 T CB 0.942 69.842 68.868 0.054 0.000 0.924 91 T HN 0.277 8.584 8.240 0.111 0.000 0.456 92 V N 7.080 127.002 119.914 0.014 0.000 2.539 92 V HA 0.543 nan 4.120 nan 0.000 0.292 92 V C -0.983 175.125 176.094 0.023 0.000 1.045 92 V CA -0.951 61.356 62.300 0.012 0.000 0.945 92 V CB 1.566 33.380 31.823 -0.015 0.000 0.993 92 V HN 0.510 8.704 8.190 0.007 0.000 0.464 93 S N 5.470 121.192 115.700 0.037 0.000 2.548 93 S HA 0.500 nan 4.470 nan 0.000 0.286 93 S C -1.944 172.682 174.600 0.045 0.000 1.098 93 S CA -1.425 56.796 58.200 0.035 0.000 0.930 93 S CB 2.361 65.584 63.200 0.038 0.000 1.070 93 S HN 0.593 8.827 8.310 0.049 0.106 0.480 94 V N -4.773 115.162 119.914 0.034 0.000 2.567 94 V HA 0.539 nan 4.120 nan 0.000 0.298 94 V C -1.887 174.223 176.094 0.026 0.000 1.047 94 V CA -2.959 59.367 62.300 0.044 0.000 0.880 94 V CB 1.113 32.955 31.823 0.032 0.000 1.009 94 V HN 0.437 8.639 8.190 0.021 0.000 0.429 95 P HA 0.131 nan 4.420 nan 0.000 0.342 95 P C -0.454 176.876 177.300 0.049 0.000 1.397 95 P CA -0.426 62.709 63.100 0.059 0.000 0.838 95 P CB 1.283 33.012 31.700 0.049 0.000 2.030 96 c N 0.157 118.782 118.600 0.041 0.000 2.389 96 c HA 0.106 nan 4.570 nan 0.000 0.416 96 c C -0.680 173.421 174.090 0.018 0.000 1.304 96 c CA 0.368 56.714 56.329 0.029 0.000 1.675 96 c CB -3.176 39.341 42.510 0.011 0.000 1.989 96 c HN 0.389 8.643 8.230 0.040 0.000 0.591 97 Q N 0.000 119.812 119.800 0.020 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 97 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 97 Q HN 0.000 8.175 8.270 0.025 0.110 0.481