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 3i55_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.044 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 2 W N 3.889 125.192 121.300 0.005 0.000 2.170 2 W HA 0.533 5.193 4.660 -0.000 0.000 0.336 2 W C -0.746 175.776 176.519 0.005 0.000 1.283 2 W CA -0.121 57.228 57.345 0.007 0.000 1.224 2 W CB -0.093 29.372 29.460 0.009 0.000 1.132 2 W HN 0.549 nan 8.180 nan 0.000 0.571 3 D N 1.373 121.905 120.400 0.221 0.000 2.332 3 D HA 0.231 4.871 4.640 0.000 0.000 0.252 3 D C 1.027 177.485 176.300 0.262 0.000 1.050 3 D CA -0.692 53.353 54.000 0.076 0.000 0.970 3 D CB 2.558 43.402 40.800 0.074 0.000 1.141 3 D HN 0.145 nan 8.370 nan 0.000 0.485 4 V N 0.255 120.238 119.914 0.114 0.000 2.426 4 V HA 0.011 4.131 4.120 0.000 0.000 0.242 4 V C 1.113 177.289 176.094 0.138 0.000 1.036 4 V CA 0.759 63.175 62.300 0.193 0.000 1.044 4 V CB -0.024 31.834 31.823 0.058 0.000 0.688 4 V HN 0.429 nan 8.190 nan 0.000 0.462 5 I N 0.817 121.431 120.570 0.072 0.000 2.297 5 I HA 0.192 4.362 4.170 0.000 0.000 0.291 5 I C 1.053 177.250 176.117 0.133 0.000 1.033 5 I CA -0.015 61.327 61.300 0.069 0.000 1.253 5 I CB 1.213 39.227 38.000 0.025 0.000 1.396 5 I HN 0.124 nan 8.210 nan 0.000 0.476 6 K N 4.478 124.961 120.400 0.138 0.000 2.076 6 K HA 0.030 4.350 4.320 0.000 0.000 0.204 6 K C -0.179 176.609 176.600 0.313 0.000 1.051 6 K CA 0.925 57.336 56.287 0.207 0.000 0.949 6 K CB 0.129 32.765 32.500 0.227 0.000 0.726 6 K HN 0.819 nan 8.250 nan 0.000 0.443 7 H N -4.012 115.183 119.070 0.208 0.000 2.901 7 H HA 0.233 4.789 4.556 0.000 0.000 0.267 7 H C -3.285 172.194 175.328 0.251 0.000 1.434 7 H CA -1.797 54.377 56.048 0.209 0.000 1.215 7 H CB 0.443 30.275 29.762 0.117 0.000 1.825 7 H HN -0.273 nan 8.280 nan 0.000 0.470 8 P HA 0.131 nan 4.420 nan 0.000 0.286 8 P C -0.837 176.479 177.300 0.027 0.000 1.269 8 P CA -0.186 62.886 63.100 -0.048 0.000 0.787 8 P CB 0.473 32.118 31.700 -0.092 0.000 0.920 9 H N 3.877 122.844 119.070 -0.171 0.000 2.911 9 H HA 0.253 4.809 4.556 0.000 0.000 0.273 9 H C -0.969 174.304 175.328 -0.091 0.000 1.157 9 H CA -0.140 55.867 56.048 -0.068 0.000 1.402 9 H CB 0.222 29.932 29.762 -0.087 0.000 1.463 9 H HN 0.106 nan 8.280 nan 0.000 0.475 10 V N 6.802 126.662 119.914 -0.090 0.000 2.328 10 V HA 0.488 4.608 4.120 0.000 0.000 0.278 10 V C -0.556 175.492 176.094 -0.077 0.000 1.021 10 V CA 0.122 62.386 62.300 -0.060 0.000 0.838 10 V CB 1.084 32.870 31.823 -0.062 0.000 0.999 10 V HN 0.978 nan 8.190 nan 0.000 0.447 11 T N 1.277 115.827 114.554 -0.007 0.000 2.816 11 T HA 0.495 4.845 4.350 0.000 0.000 0.299 11 T C 0.641 175.332 174.700 -0.015 0.000 1.230 11 T CA -0.187 61.908 62.100 -0.007 0.000 1.007 11 T CB 1.621 70.522 68.868 0.055 0.000 1.289 11 T HN 0.470 nan 8.240 nan 0.000 0.508 12 E N 0.884 121.069 120.200 -0.025 0.000 2.055 12 E HA -0.238 4.112 4.350 0.000 0.000 0.209 12 E C 1.880 178.440 176.600 -0.067 0.000 1.036 12 E CA 1.884 58.255 56.400 -0.048 0.000 0.849 12 E CB -0.178 29.498 29.700 -0.039 0.000 0.767 12 E HN 0.726 nan 8.360 nan 0.000 0.461 13 K N 0.400 120.774 120.400 -0.044 0.000 2.211 13 K HA -0.119 4.201 4.320 0.000 0.000 0.204 13 K C 2.019 178.579 176.600 -0.066 0.000 1.047 13 K CA 1.057 57.309 56.287 -0.059 0.000 0.935 13 K CB -0.086 32.394 32.500 -0.034 0.000 0.728 13 K HN 0.187 nan 8.250 nan 0.000 0.452 14 A N 0.819 123.620 122.820 -0.031 0.000 1.968 14 A HA -0.106 4.214 4.320 0.000 0.000 0.217 14 A C 2.021 179.554 177.584 -0.085 0.000 1.169 14 A CA 0.981 52.998 52.037 -0.034 0.000 0.638 14 A CB -0.245 18.787 19.000 0.054 0.000 0.812 14 A HN 0.226 nan 8.150 nan 0.000 0.446 15 M N 0.284 119.825 119.600 -0.098 0.000 2.064 15 M HA -0.102 4.378 4.480 0.000 0.000 0.260 15 M C 1.822 178.002 176.300 -0.200 0.000 1.073 15 M CA 1.213 56.435 55.300 -0.131 0.000 1.124 15 M CB -1.815 30.710 32.600 -0.125 0.000 1.326 15 M HN 0.398 nan 8.290 nan 0.000 0.410 16 N N 1.317 119.849 118.700 -0.280 0.000 2.064 16 N HA -0.228 4.512 4.740 0.000 0.000 0.200 16 N C 1.294 176.624 175.510 -0.300 0.000 1.028 16 N CA 2.101 54.865 53.050 -0.477 0.000 0.880 16 N CB -0.785 37.462 38.487 -0.400 0.000 1.062 16 N HN 0.343 nan 8.380 nan 0.000 0.454 17 D N 0.646 120.954 120.400 -0.153 0.000 2.133 17 D HA -0.156 4.484 4.640 0.000 0.000 0.195 17 D C 2.003 178.276 176.300 -0.045 0.000 0.997 17 D CA 0.824 54.784 54.000 -0.067 0.000 0.840 17 D CB -0.274 40.491 40.800 -0.059 0.000 0.947 17 D HN 0.322 nan 8.370 nan 0.000 0.452 18 M N 0.424 119.978 119.600 -0.077 0.000 2.065 18 M HA -0.183 4.297 4.480 0.000 0.000 0.259 18 M C 1.018 177.315 176.300 -0.006 0.000 1.069 18 M CA 1.704 56.972 55.300 -0.054 0.000 1.110 18 M CB 0.085 32.637 32.600 -0.080 0.000 1.328 18 M HN -0.100 nan 8.290 nan 0.000 0.405 19 D N 0.178 120.568 120.400 -0.017 0.000 2.092 19 D HA -0.125 4.515 4.640 0.000 0.000 0.203 19 D C 1.964 178.449 176.300 0.309 0.000 0.978 19 D CA 1.779 55.849 54.000 0.117 0.000 0.861 19 D CB -0.898 39.964 40.800 0.103 0.000 1.005 19 D HN 0.499 nan 8.370 nan 0.000 0.450 20 F N 0.827 120.771 119.950 -0.011 0.000 2.171 20 F HA -0.104 4.423 4.527 0.000 0.000 0.300 20 F C 2.289 178.084 175.800 -0.008 0.000 1.090 20 F CA 0.585 58.580 58.000 -0.008 0.000 1.293 20 F CB 0.019 39.014 39.000 -0.008 0.000 1.013 20 F HN -0.070 nan 8.300 nan 0.000 0.486 21 Q N -0.406 119.501 119.800 0.179 0.000 2.217 21 Q HA 0.036 4.376 4.340 0.000 0.000 0.217 21 Q C -0.227 175.806 176.000 0.056 0.000 0.844 21 Q CA -0.147 55.712 55.803 0.095 0.000 0.957 21 Q CB 0.452 29.231 28.738 0.068 0.000 1.127 21 Q HN 0.229 nan 8.270 nan 0.000 0.503 22 N N 1.874 120.605 118.700 0.053 0.000 2.738 22 N HA -0.167 4.573 4.740 0.000 0.000 0.249 22 N C -1.563 173.955 175.510 0.014 0.000 1.047 22 N CA 0.822 53.889 53.050 0.030 0.000 0.707 22 N CB -0.701 37.805 38.487 0.032 0.000 0.937 22 N HN 0.161 nan 8.380 nan 0.000 0.545 23 K N 0.467 120.866 120.400 -0.001 0.000 2.324 23 K HA 0.570 4.890 4.320 0.000 0.000 0.253 23 K C -0.422 176.147 176.600 -0.052 0.000 0.932 23 K CA -0.737 55.543 56.287 -0.012 0.000 0.799 23 K CB 1.559 34.052 32.500 -0.011 0.000 1.154 23 K HN 0.091 nan 8.250 nan 0.000 0.425 24 L N 2.733 123.923 121.223 -0.054 0.000 2.341 24 L HA 0.392 4.732 4.340 0.000 0.000 0.278 24 L C -0.498 176.242 176.870 -0.217 0.000 1.005 24 L CA -0.813 53.911 54.840 -0.193 0.000 0.818 24 L CB 1.932 43.859 42.059 -0.219 0.000 1.259 24 L HN 0.469 nan 8.230 nan 0.000 0.418 25 Q N 2.574 122.159 119.800 -0.357 0.000 2.293 25 Q HA 0.623 4.963 4.340 0.000 0.000 0.261 25 Q C -1.489 174.268 176.000 -0.405 0.000 0.960 25 Q CA -0.395 55.269 55.803 -0.233 0.000 0.882 25 Q CB 2.202 30.845 28.738 -0.158 0.000 1.275 25 Q HN 0.332 nan 8.270 nan 0.000 0.445 26 F N 0.125 120.044 119.950 -0.052 0.000 2.611 26 F HA 0.672 5.199 4.527 0.000 0.000 0.324 26 F C -0.197 175.540 175.800 -0.104 0.000 1.061 26 F CA -1.222 56.738 58.000 -0.066 0.000 0.954 26 F CB 1.490 40.459 39.000 -0.053 0.000 1.301 26 F HN 0.472 nan 8.300 nan 0.000 0.482 27 A N 1.838 124.639 122.820 -0.032 0.000 2.280 27 A HA 0.691 5.011 4.320 0.000 0.000 0.320 27 A C -0.771 176.791 177.584 -0.036 0.000 1.366 27 A CA -0.557 51.399 52.037 -0.134 0.000 0.938 27 A CB -0.036 18.638 19.000 -0.543 0.000 1.157 27 A HN 0.789 nan 8.150 nan 0.000 0.536 28 V N 0.372 120.304 119.914 0.030 0.000 2.881 28 V HA 0.518 4.638 4.120 0.000 0.000 0.316 28 V C 0.052 176.173 176.094 0.046 0.000 1.070 28 V CA -1.108 61.225 62.300 0.055 0.000 0.976 28 V CB 1.656 33.511 31.823 0.054 0.000 1.038 28 V HN 0.754 nan 8.190 nan 0.000 0.446 29 D N 2.789 123.236 120.400 0.079 0.000 2.450 29 D HA -0.051 4.589 4.640 0.000 0.000 0.247 29 D C 0.896 177.117 176.300 -0.132 0.000 1.162 29 D CA 0.428 54.410 54.000 -0.030 0.000 0.879 29 D CB 1.240 42.024 40.800 -0.026 0.000 1.163 29 D HN 0.845 nan 8.370 nan 0.000 0.472 30 D N 3.722 124.024 120.400 -0.164 0.000 2.393 30 D HA -0.203 4.437 4.640 0.000 0.000 0.220 30 D C 0.935 177.113 176.300 -0.202 0.000 0.974 30 D CA 0.611 54.522 54.000 -0.149 0.000 0.931 30 D CB -0.097 40.632 40.800 -0.118 0.000 0.889 30 D HN 0.500 nan 8.370 nan 0.000 0.512 31 R N 0.173 120.443 120.500 -0.383 0.000 2.334 31 R HA 0.349 4.689 4.340 0.000 0.000 0.216 31 R C 0.694 176.939 176.300 -0.091 0.000 0.905 31 R CA -0.051 55.844 56.100 -0.341 0.000 1.064 31 R CB 0.584 30.491 30.300 -0.656 0.000 1.046 31 R HN 0.046 nan 8.270 nan 0.000 0.508 32 A N 1.962 124.778 122.820 -0.008 0.000 2.409 32 A HA 0.314 4.634 4.320 0.000 0.000 0.262 32 A C 0.520 178.161 177.584 0.096 0.000 1.113 32 A CA -0.393 51.762 52.037 0.196 0.000 0.790 32 A CB 0.467 19.605 19.000 0.231 0.000 1.046 32 A HN 0.293 nan 8.150 nan 0.000 0.496 33 S N 2.423 118.184 115.700 0.102 0.000 2.669 33 S HA 0.324 4.794 4.470 0.000 0.000 0.270 33 S C 0.850 175.474 174.600 0.041 0.000 1.225 33 S CA -0.404 57.829 58.200 0.056 0.000 0.991 33 S CB 0.935 64.166 63.200 0.051 0.000 0.987 33 S HN 0.658 nan 8.310 nan 0.000 0.552 34 K N 0.882 121.297 120.400 0.025 0.000 2.032 34 K HA -0.073 4.247 4.320 0.000 0.000 0.209 34 K C 2.321 178.928 176.600 0.012 0.000 1.048 34 K CA 1.443 57.739 56.287 0.015 0.000 0.927 34 K CB -1.153 31.354 32.500 0.011 0.000 0.712 34 K HN 0.807 nan 8.250 nan 0.000 0.441 35 G N 2.085 110.894 108.800 0.014 0.000 2.513 35 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 35 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 35 G C 1.221 176.124 174.900 0.005 0.000 1.160 35 G CA 1.251 46.357 45.100 0.009 0.000 0.767 35 G HN 0.422 nan 8.290 nan 0.000 0.571 36 E N -0.000 120.210 120.200 0.017 0.000 2.106 36 E HA -0.044 4.306 4.350 0.000 0.000 0.192 36 E C 2.667 179.265 176.600 -0.004 0.000 0.984 36 E CA 0.833 57.240 56.400 0.012 0.000 0.806 36 E CB -0.150 29.580 29.700 0.050 0.000 0.750 36 E HN 0.348 nan 8.360 nan 0.000 0.458 37 V N 1.659 121.572 119.914 -0.001 0.000 2.407 37 V HA -0.261 3.859 4.120 0.000 0.000 0.248 37 V C 2.346 178.399 176.094 -0.067 0.000 1.055 37 V CA 1.726 64.003 62.300 -0.039 0.000 1.049 37 V CB -0.749 31.058 31.823 -0.027 0.000 0.662 37 V HN 0.311 nan 8.190 nan 0.000 0.455 38 A N 0.477 123.276 122.820 -0.035 0.000 1.845 38 A HA -0.238 4.082 4.320 0.000 0.000 0.215 38 A C 1.981 179.546 177.584 -0.031 0.000 1.195 38 A CA 2.091 54.110 52.037 -0.030 0.000 0.616 38 A CB -0.795 18.198 19.000 -0.011 0.000 0.832 38 A HN 0.510 nan 8.150 nan 0.000 0.443 39 D N 0.225 120.609 120.400 -0.026 0.000 2.137 39 D HA -0.154 4.486 4.640 0.000 0.000 0.189 39 D C 2.240 178.520 176.300 -0.033 0.000 0.998 39 D CA 2.021 56.006 54.000 -0.025 0.000 0.839 39 D CB -0.821 39.962 40.800 -0.029 0.000 0.962 39 D HN 0.425 nan 8.370 nan 0.000 0.446 40 A N 0.441 123.231 122.820 -0.049 0.000 1.940 40 A HA -0.255 4.065 4.320 0.000 0.000 0.221 40 A C 2.518 180.077 177.584 -0.042 0.000 1.190 40 A CA 2.363 54.364 52.037 -0.059 0.000 0.647 40 A CB -0.975 17.980 19.000 -0.075 0.000 0.821 40 A HN 0.200 nan 8.150 nan 0.000 0.457 41 V N -0.320 119.553 119.914 -0.068 0.000 2.453 41 V HA -0.191 3.929 4.120 0.000 0.000 0.247 41 V C 2.191 178.359 176.094 0.124 0.000 1.048 41 V CA 1.907 64.205 62.300 -0.004 0.000 1.049 41 V CB -0.852 30.853 31.823 -0.195 0.000 0.672 41 V HN 0.633 nan 8.190 nan 0.000 0.457 42 E N -0.015 120.212 120.200 0.046 0.000 2.338 42 E HA -0.201 4.149 4.350 0.000 0.000 0.197 42 E C 2.003 178.633 176.600 0.051 0.000 1.007 42 E CA 1.102 57.534 56.400 0.055 0.000 0.849 42 E CB 0.048 29.761 29.700 0.022 0.000 0.774 42 E HN 0.718 nan 8.360 nan 0.000 0.506 43 E N 0.145 120.363 120.200 0.029 0.000 2.110 43 E HA -0.014 4.336 4.350 0.000 0.000 0.193 43 E C 1.889 178.464 176.600 -0.043 0.000 0.950 43 E CA 0.099 56.495 56.400 -0.008 0.000 0.840 43 E CB 0.199 29.881 29.700 -0.031 0.000 0.809 43 E HN -0.005 nan 8.360 nan 0.000 0.465 44 Q N -0.386 119.370 119.800 -0.074 0.000 2.500 44 Q HA -0.093 4.247 4.340 0.000 0.000 0.213 44 Q C 0.341 175.950 176.000 -0.651 0.000 0.974 44 Q CA 1.220 56.831 55.803 -0.320 0.000 0.918 44 Q CB 0.314 28.844 28.738 -0.347 0.000 0.980 44 Q HN 0.462 nan 8.270 nan 0.000 0.505 45 Y N -1.771 118.536 120.300 0.012 0.000 2.563 45 Y HA 0.104 4.654 4.550 0.000 0.000 0.273 45 Y C -0.170 175.746 175.900 0.026 0.000 1.034 45 Y CA -0.841 57.281 58.100 0.036 0.000 1.217 45 Y CB 0.825 39.327 38.460 0.070 0.000 1.380 45 Y HN -0.036 nan 8.280 nan 0.000 0.568 46 D N 1.981 122.462 120.400 0.135 0.000 3.620 46 D HA -0.103 4.537 4.640 0.000 0.000 0.237 46 D C -0.762 175.597 176.300 0.098 0.000 1.111 46 D CA 1.292 55.342 54.000 0.084 0.000 1.070 46 D CB -0.584 40.247 40.800 0.053 0.000 0.891 46 D HN 0.263 nan 8.370 nan 0.000 0.412 47 V N -0.109 119.859 119.914 0.089 0.000 3.130 47 V HA 0.794 4.914 4.120 0.000 0.000 0.308 47 V C -0.063 176.060 176.094 0.049 0.000 1.413 47 V CA -0.605 61.738 62.300 0.071 0.000 1.053 47 V CB 2.175 34.046 31.823 0.081 0.000 1.075 47 V HN 0.233 nan 8.190 nan 0.000 0.465 48 T N 1.169 115.746 114.554 0.038 0.000 2.912 48 T HA 0.562 4.912 4.350 0.000 0.000 0.326 48 T C -0.476 174.239 174.700 0.024 0.000 1.080 48 T CA -0.207 61.909 62.100 0.027 0.000 1.000 48 T CB 0.974 69.855 68.868 0.022 0.000 1.008 48 T HN 0.716 nan 8.240 nan 0.000 0.473 49 V N 4.271 124.197 119.914 0.020 0.000 2.572 49 V HA 0.130 4.250 4.120 0.000 0.000 0.291 49 V C 1.203 177.306 176.094 0.014 0.000 1.039 49 V CA 0.101 62.411 62.300 0.017 0.000 1.055 49 V CB 0.978 32.806 31.823 0.008 0.000 0.969 49 V HN 0.809 nan 8.190 nan 0.000 0.482 50 E N 2.649 122.858 120.200 0.016 0.000 2.132 50 E HA 0.109 4.459 4.350 0.000 0.000 0.193 50 E C 0.565 177.172 176.600 0.012 0.000 0.951 50 E CA 0.436 56.844 56.400 0.013 0.000 0.843 50 E CB 0.637 30.346 29.700 0.014 0.000 0.807 50 E HN 0.772 nan 8.360 nan 0.000 0.467 51 Q N -0.055 119.753 119.800 0.014 0.000 2.418 51 Q HA 0.463 4.803 4.340 0.000 0.000 0.282 51 Q C -1.878 174.132 176.000 0.015 0.000 1.044 51 Q CA -0.494 55.317 55.803 0.012 0.000 0.813 51 Q CB 2.647 31.392 28.738 0.011 0.000 1.428 51 Q HN -0.136 nan 8.270 nan 0.000 0.402 52 V N 3.277 123.199 119.914 0.013 0.000 2.524 52 V HA 0.437 4.557 4.120 0.000 0.000 0.297 52 V C -0.898 175.203 176.094 0.011 0.000 1.035 52 V CA -0.731 61.578 62.300 0.016 0.000 0.867 52 V CB 1.821 33.651 31.823 0.012 0.000 1.004 52 V HN 0.778 nan 8.190 nan 0.000 0.426 53 N N 2.511 121.217 118.700 0.010 0.000 2.405 53 N HA 0.763 5.503 4.740 0.000 0.000 0.299 53 N C -0.560 174.949 175.510 -0.001 0.000 1.075 53 N CA -0.466 52.585 53.050 0.002 0.000 0.884 53 N CB 2.629 41.114 38.487 -0.003 0.000 1.194 53 N HN 0.755 nan 8.380 nan 0.000 0.491 54 T N -1.585 112.966 114.554 -0.005 0.000 2.906 54 T HA 0.436 4.786 4.350 0.000 0.000 0.295 54 T C -0.903 173.787 174.700 -0.016 0.000 1.061 54 T CA -0.891 61.204 62.100 -0.009 0.000 1.000 54 T CB 2.431 71.298 68.868 -0.002 0.000 1.103 54 T HN 0.595 nan 8.240 nan 0.000 0.486 55 Q N 1.343 121.128 119.800 -0.024 0.000 2.379 55 Q HA 0.401 4.741 4.340 0.000 0.000 0.278 55 Q C -1.606 174.380 176.000 -0.023 0.000 1.068 55 Q CA -0.879 54.908 55.803 -0.025 0.000 0.816 55 Q CB 1.921 30.637 28.738 -0.036 0.000 1.387 55 Q HN 0.622 nan 8.270 nan 0.000 0.413 56 N N 2.588 121.277 118.700 -0.019 0.000 2.918 56 N HA 0.164 4.904 4.740 0.000 0.000 0.247 56 N C -0.901 174.603 175.510 -0.011 0.000 1.117 56 N CA 0.129 53.169 53.050 -0.016 0.000 1.005 56 N CB 1.028 39.504 38.487 -0.018 0.000 1.297 56 N HN 0.633 nan 8.380 nan 0.000 0.513 57 T N 1.747 116.296 114.554 -0.007 0.000 2.836 57 T HA -0.100 4.250 4.350 0.000 0.000 0.343 57 T C 1.727 176.433 174.700 0.009 0.000 1.081 57 T CA 0.246 62.348 62.100 0.004 0.000 1.126 57 T CB 0.537 69.420 68.868 0.025 0.000 1.060 57 T HN 0.245 nan 8.240 nan 0.000 0.536 58 M N 2.154 121.762 119.600 0.014 0.000 2.726 58 M HA 0.054 4.534 4.480 0.000 0.000 0.211 58 M C -0.030 176.281 176.300 0.018 0.000 1.190 58 M CA 0.506 55.813 55.300 0.012 0.000 1.000 58 M CB -0.986 31.621 32.600 0.011 0.000 1.790 58 M HN 0.424 nan 8.290 nan 0.000 0.467 59 D N -0.845 119.570 120.400 0.025 0.000 2.650 59 D HA 0.336 4.976 4.640 0.000 0.000 0.265 59 D C 1.437 177.752 176.300 0.025 0.000 1.339 59 D CA 0.302 54.321 54.000 0.031 0.000 0.816 59 D CB 0.383 41.215 40.800 0.053 0.000 1.091 59 D HN 0.440 nan 8.370 nan 0.000 0.483 60 G N 0.929 109.736 108.800 0.011 0.000 2.270 60 G HA2 -0.345 3.615 3.960 0.000 0.000 0.268 60 G HA3 -0.345 3.615 3.960 0.000 0.000 0.268 60 G C 0.349 175.248 174.900 -0.001 0.000 0.982 60 G CA 0.484 45.584 45.100 0.000 0.000 0.628 60 G HN 0.416 nan 8.290 nan 0.000 0.544 61 E N 0.082 120.294 120.200 0.019 0.000 2.248 61 E HA 0.508 4.858 4.350 0.000 0.000 0.272 61 E C 0.038 176.646 176.600 0.013 0.000 1.008 61 E CA -0.717 55.698 56.400 0.024 0.000 0.856 61 E CB 1.201 30.942 29.700 0.068 0.000 1.120 61 E HN 0.245 nan 8.360 nan 0.000 0.397 62 K N 2.773 123.174 120.400 0.002 0.000 2.263 62 K HA 0.177 4.497 4.320 0.000 0.000 0.272 62 K C -0.724 175.875 176.600 -0.001 0.000 1.033 62 K CA -0.510 55.774 56.287 -0.006 0.000 0.884 62 K CB 0.896 33.387 32.500 -0.016 0.000 1.107 62 K HN 0.275 nan 8.250 nan 0.000 0.460 63 K N 2.658 123.046 120.400 -0.020 0.000 2.218 63 K HA 0.372 4.692 4.320 0.000 0.000 0.276 63 K C -1.318 175.268 176.600 -0.023 0.000 1.022 63 K CA -0.386 55.872 56.287 -0.048 0.000 0.946 63 K CB 1.244 33.658 32.500 -0.143 0.000 1.000 63 K HN 0.649 nan 8.250 nan 0.000 0.468 64 A N 3.544 126.374 122.820 0.016 0.000 2.335 64 A HA 0.437 4.757 4.320 0.000 0.000 0.304 64 A C -1.316 176.316 177.584 0.081 0.000 1.118 64 A CA -0.788 51.282 52.037 0.056 0.000 0.757 64 A CB 1.375 20.429 19.000 0.090 0.000 1.188 64 A HN 0.458 nan 8.150 nan 0.000 0.460 65 V N 3.549 123.486 119.914 0.038 0.000 2.333 65 V HA 0.359 4.479 4.120 0.000 0.000 0.274 65 V C -0.252 175.877 176.094 0.058 0.000 1.028 65 V CA -0.399 61.918 62.300 0.028 0.000 0.851 65 V CB 1.112 32.927 31.823 -0.012 0.000 1.000 65 V HN 0.606 nan 8.190 nan 0.000 0.456 66 V N 6.052 126.028 119.914 0.104 0.000 2.384 66 V HA 0.486 4.606 4.120 0.000 0.000 0.287 66 V C 0.241 176.372 176.094 0.062 0.000 1.020 66 V CA -0.693 61.666 62.300 0.098 0.000 0.850 66 V CB 1.608 33.533 31.823 0.169 0.000 0.987 66 V HN 0.832 nan 8.190 nan 0.000 0.436 67 R N 4.965 125.488 120.500 0.038 0.000 2.294 67 R HA 0.648 4.988 4.340 0.000 0.000 0.319 67 R C -1.080 175.236 176.300 0.027 0.000 0.984 67 R CA -0.584 55.532 56.100 0.027 0.000 0.861 67 R CB 0.936 31.249 30.300 0.021 0.000 1.104 67 R HN 0.681 nan 8.270 nan 0.000 0.451 68 L N 2.750 123.988 121.223 0.026 0.000 2.379 68 L HA 0.352 4.692 4.340 0.000 0.000 0.269 68 L C 0.776 177.660 176.870 0.022 0.000 1.084 68 L CA -0.823 54.032 54.840 0.026 0.000 0.802 68 L CB 1.560 43.634 42.059 0.026 0.000 1.175 68 L HN 0.733 nan 8.230 nan 0.000 0.448 69 S N -0.050 115.663 115.700 0.021 0.000 2.576 69 S HA 0.034 4.504 4.470 0.000 0.000 0.272 69 S C 0.835 175.447 174.600 0.019 0.000 1.352 69 S CA -0.440 57.771 58.200 0.018 0.000 1.021 69 S CB 0.651 63.862 63.200 0.017 0.000 0.887 69 S HN 0.722 nan 8.310 nan 0.000 0.542 70 E N 1.029 121.239 120.200 0.017 0.000 2.130 70 E HA -0.220 4.130 4.350 0.000 0.000 0.196 70 E C 1.242 177.853 176.600 0.017 0.000 0.998 70 E CA 1.647 58.056 56.400 0.016 0.000 0.806 70 E CB -0.382 29.326 29.700 0.013 0.000 0.738 70 E HN 0.705 nan 8.360 nan 0.000 0.459 71 D N 1.255 121.666 120.400 0.017 0.000 2.158 71 D HA -0.099 4.541 4.640 0.000 0.000 0.197 71 D C 0.267 176.581 176.300 0.022 0.000 0.995 71 D CA 1.138 55.149 54.000 0.018 0.000 0.846 71 D CB -0.272 40.539 40.800 0.018 0.000 0.941 71 D HN 0.173 nan 8.370 nan 0.000 0.456 72 D N 0.644 121.059 120.400 0.025 0.000 2.210 72 D HA 0.201 4.841 4.640 0.000 0.000 0.249 72 D C -0.462 175.854 176.300 0.027 0.000 1.062 72 D CA -0.239 53.779 54.000 0.030 0.000 0.891 72 D CB 1.487 42.307 40.800 0.035 0.000 1.186 72 D HN -0.113 nan 8.370 nan 0.000 0.432 73 D N 0.409 120.826 120.400 0.028 0.000 2.381 73 D HA 0.366 5.006 4.640 0.000 0.000 0.235 73 D C 0.707 177.019 176.300 0.020 0.000 1.068 73 D CA -0.697 53.319 54.000 0.025 0.000 0.832 73 D CB 1.723 42.539 40.800 0.026 0.000 1.101 73 D HN 0.290 nan 8.370 nan 0.000 0.515 74 A N 4.186 127.014 122.820 0.013 0.000 1.848 74 A HA -0.317 4.003 4.320 0.000 0.000 0.217 74 A C 1.827 179.406 177.584 -0.008 0.000 1.220 74 A CA 2.114 54.148 52.037 -0.006 0.000 0.645 74 A CB -0.864 18.129 19.000 -0.012 0.000 0.842 74 A HN 0.766 nan 8.150 nan 0.000 0.451 75 Q N -0.639 119.162 119.800 0.001 0.000 2.156 75 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 75 Q C 1.990 177.997 176.000 0.012 0.000 0.995 75 Q CA 2.027 57.832 55.803 0.003 0.000 0.877 75 Q CB -0.359 28.389 28.738 0.017 0.000 0.920 75 Q HN 0.802 nan 8.270 nan 0.000 0.416 76 E N -0.149 120.064 120.200 0.021 0.000 2.150 76 E HA -0.137 4.213 4.350 0.000 0.000 0.193 76 E C 2.043 178.669 176.600 0.043 0.000 0.985 76 E CA 1.269 57.687 56.400 0.031 0.000 0.814 76 E CB 0.115 29.835 29.700 0.033 0.000 0.752 76 E HN 0.201 nan 8.360 nan 0.000 0.466 77 V N 1.117 121.056 119.914 0.042 0.000 2.407 77 V HA -0.141 3.979 4.120 0.000 0.000 0.245 77 V C 2.304 178.441 176.094 0.072 0.000 1.041 77 V CA 1.602 63.945 62.300 0.072 0.000 1.040 77 V CB -0.506 31.345 31.823 0.047 0.000 0.671 77 V HN 0.255 nan 8.190 nan 0.000 0.455 78 A N 0.988 123.814 122.820 0.010 0.000 2.015 78 A HA -0.175 4.145 4.320 0.000 0.000 0.219 78 A C 2.526 180.128 177.584 0.030 0.000 1.163 78 A CA 1.977 54.012 52.037 -0.003 0.000 0.646 78 A CB -0.644 18.321 19.000 -0.058 0.000 0.806 78 A HN 0.673 nan 8.150 nan 0.000 0.448 79 S N 1.290 117.009 115.700 0.031 0.000 2.368 79 S HA -0.262 4.208 4.470 0.000 0.000 0.225 79 S C 1.953 176.582 174.600 0.047 0.000 1.030 79 S CA 1.278 59.497 58.200 0.032 0.000 0.999 79 S CB -0.614 62.602 63.200 0.027 0.000 0.844 79 S HN 0.790 nan 8.310 nan 0.000 0.459 80 R N 1.359 121.899 120.500 0.067 0.000 2.285 80 R HA 0.201 4.541 4.340 0.000 0.000 0.213 80 R C 0.564 176.914 176.300 0.082 0.000 1.068 80 R CA 0.704 56.847 56.100 0.071 0.000 1.004 80 R CB -0.955 29.393 30.300 0.080 0.000 0.873 80 R HN 0.628 nan 8.270 nan 0.000 0.467 81 I N 0.000 120.634 120.570 0.107 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.371 61.300 0.119 0.000 0.000 81 I CB 0.000 38.129 38.000 0.215 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000