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 3ce7_1_A DATA FIRST_RESID 12 DATA SEQUENCE VVDTDINAVT NYIVGMCQKF LQKGEKVTPS SKLEELRTRE DRLWDCLDTV DATA SEQUENCE EFVLDVEEIF DVTVPDEVAD NFQTLQEIAD FVVSERAKAG 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.095 176.094 0.002 0.000 1.182 12 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 12 V CB 0.000 31.832 31.823 0.016 0.000 1.184 13 V N 2.665 122.589 119.914 0.018 0.000 2.403 13 V HA 0.188 4.308 4.120 0.001 0.000 0.265 13 V C 1.190 177.300 176.094 0.027 0.000 1.034 13 V CA 0.975 63.285 62.300 0.017 0.000 1.036 13 V CB 0.111 31.940 31.823 0.011 0.000 1.032 13 V HN 1.179 nan 8.190 nan 0.000 0.478 14 D N 2.874 123.297 120.400 0.038 0.000 2.363 14 D HA -0.106 4.534 4.640 0.001 0.000 0.226 14 D C 1.448 177.731 176.300 -0.028 0.000 1.020 14 D CA 0.935 54.966 54.000 0.051 0.000 0.892 14 D CB -0.048 40.836 40.800 0.141 0.000 0.900 14 D HN 0.624 nan 8.370 nan 0.000 0.531 15 T N -4.132 110.407 114.554 -0.024 0.000 3.085 15 T HA 0.053 4.403 4.350 0.001 0.000 0.264 15 T C 0.234 174.912 174.700 -0.036 0.000 1.019 15 T CA -0.606 61.469 62.100 -0.041 0.000 0.910 15 T CB 0.060 68.908 68.868 -0.033 0.000 1.059 15 T HN -0.041 nan 8.240 nan 0.000 0.542 16 D N 1.288 121.673 120.400 -0.025 0.000 2.396 16 D HA 0.203 4.844 4.640 0.001 0.000 0.225 16 D C 0.949 177.235 176.300 -0.023 0.000 1.121 16 D CA -0.795 53.196 54.000 -0.015 0.000 0.853 16 D CB 1.002 41.803 40.800 0.001 0.000 1.043 16 D HN 0.059 nan 8.370 nan 0.000 0.500 17 I N 4.707 125.260 120.570 -0.028 0.000 2.286 17 I HA -0.235 3.935 4.170 0.001 0.000 0.248 17 I C 1.452 177.560 176.117 -0.015 0.000 1.115 17 I CA 1.211 62.491 61.300 -0.034 0.000 1.392 17 I CB -0.219 37.762 38.000 -0.032 0.000 1.065 17 I HN 0.327 nan 8.210 nan 0.000 0.418 18 N N 1.134 119.833 118.700 -0.002 0.000 2.084 18 N HA -0.125 4.616 4.740 0.001 0.000 0.190 18 N C 1.915 177.446 175.510 0.035 0.000 1.030 18 N CA 1.838 54.896 53.050 0.013 0.000 0.849 18 N CB -0.710 37.785 38.487 0.014 0.000 1.012 18 N HN 0.505 nan 8.380 nan 0.000 0.423 19 A N 0.426 123.271 122.820 0.042 0.000 1.898 19 A HA -0.053 4.268 4.320 0.001 0.000 0.216 19 A C 2.473 180.132 177.584 0.124 0.000 1.181 19 A CA 1.289 53.375 52.037 0.082 0.000 0.620 19 A CB -0.787 18.254 19.000 0.068 0.000 0.819 19 A HN 0.109 nan 8.150 nan 0.000 0.442 20 V N -0.183 119.765 119.914 0.057 0.000 2.358 20 V HA -0.211 3.910 4.120 0.001 0.000 0.246 20 V C 2.742 178.870 176.094 0.057 0.000 1.047 20 V CA 2.436 64.744 62.300 0.013 0.000 1.035 20 V CB -1.207 30.496 31.823 -0.201 0.000 0.658 20 V HN 0.610 nan 8.190 nan 0.000 0.452 21 T N 0.237 114.807 114.554 0.026 0.000 2.708 21 T HA -0.165 4.186 4.350 0.001 0.000 0.266 21 T C 1.871 176.615 174.700 0.074 0.000 1.037 21 T CA 1.585 63.702 62.100 0.028 0.000 1.146 21 T CB -0.395 68.472 68.868 -0.002 0.000 0.865 21 T HN 0.401 nan 8.240 nan 0.000 0.435 22 N N 0.494 119.247 118.700 0.089 0.000 2.104 22 N HA -0.104 4.637 4.740 0.001 0.000 0.190 22 N C 1.565 177.157 175.510 0.136 0.000 1.024 22 N CA 1.187 54.293 53.050 0.094 0.000 0.853 22 N CB -0.589 37.952 38.487 0.090 0.000 1.008 22 N HN 0.453 nan 8.380 nan 0.000 0.424 23 Y N 1.328 121.693 120.300 0.108 0.000 2.145 23 Y HA -0.033 4.518 4.550 0.001 0.000 0.286 23 Y C 2.279 178.295 175.900 0.194 0.000 1.145 23 Y CA 1.278 59.476 58.100 0.164 0.000 1.148 23 Y CB -0.220 38.398 38.460 0.263 0.000 0.981 23 Y HN 0.000 nan 8.280 nan 0.000 0.507 24 I N -1.425 119.354 120.570 0.349 0.000 2.315 24 I HA -0.284 3.887 4.170 0.001 0.000 0.248 24 I C 2.137 178.393 176.117 0.231 0.000 1.117 24 I CA 0.868 62.367 61.300 0.331 0.000 1.404 24 I CB -0.415 37.733 38.000 0.247 0.000 1.071 24 I HN 0.060 nan 8.210 nan 0.000 0.419 25 V N 1.100 121.075 119.914 0.101 0.000 2.287 25 V HA -0.264 3.857 4.120 0.001 0.000 0.248 25 V C 2.618 178.732 176.094 0.032 0.000 1.053 25 V CA 2.303 64.618 62.300 0.025 0.000 1.027 25 V CB -1.447 30.374 31.823 -0.003 0.000 0.646 25 V HN 0.579 nan 8.190 nan 0.000 0.447 26 G N -0.852 107.951 108.800 0.005 0.000 2.440 26 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 26 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 26 G C 1.621 176.536 174.900 0.024 0.000 1.154 26 G CA 1.226 46.302 45.100 -0.040 0.000 0.767 26 G HN 0.441 nan 8.290 nan 0.000 0.552 27 M N -0.232 119.419 119.600 0.084 0.000 2.117 27 M HA -0.065 4.416 4.480 0.001 0.000 0.262 27 M C 2.711 179.304 176.300 0.489 0.000 1.065 27 M CA 1.160 56.624 55.300 0.273 0.000 1.114 27 M CB -0.511 32.288 32.600 0.331 0.000 1.361 27 M HN 0.382 nan 8.290 nan 0.000 0.408 28 C N 0.842 120.363 119.300 0.369 0.000 2.425 28 C HA -0.157 4.304 4.460 0.001 0.000 0.277 28 C C 2.583 177.687 174.990 0.191 0.000 1.280 28 C CA 1.187 60.239 59.018 0.057 0.000 1.744 28 C CB -0.939 26.595 27.740 -0.342 0.000 1.989 28 C HN 0.534 nan 8.230 nan 0.000 0.491 29 Q N 0.102 119.988 119.800 0.144 0.000 2.234 29 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 29 Q C 2.091 178.207 176.000 0.193 0.000 0.980 29 Q CA 1.339 57.219 55.803 0.129 0.000 0.869 29 Q CB -0.021 28.756 28.738 0.066 0.000 0.912 29 Q HN 0.625 nan 8.270 nan 0.000 0.436 30 K N -0.177 120.382 120.400 0.264 0.000 2.283 30 K HA -0.088 4.233 4.320 0.001 0.000 0.202 30 K C 1.410 178.155 176.600 0.241 0.000 1.048 30 K CA 0.872 57.293 56.287 0.223 0.000 0.948 30 K CB -0.071 32.553 32.500 0.207 0.000 0.742 30 K HN 0.215 nan 8.250 nan 0.000 0.458 31 F N 0.849 120.884 119.950 0.142 0.000 2.710 31 F HA 0.101 4.628 4.527 0.001 0.000 0.298 31 F C 1.123 176.987 175.800 0.108 0.000 1.137 31 F CA 0.232 58.308 58.000 0.126 0.000 1.444 31 F CB -0.055 39.065 39.000 0.201 0.000 1.111 31 F HN -0.171 nan 8.300 nan 0.000 0.580 32 L N -0.416 120.974 121.223 0.278 0.000 2.352 32 L HA 0.329 4.670 4.340 0.001 0.000 0.269 32 L C 0.394 177.331 176.870 0.112 0.000 1.034 32 L CA -1.000 53.958 54.840 0.197 0.000 0.806 32 L CB 0.841 42.998 42.059 0.164 0.000 1.244 32 L HN -0.156 nan 8.230 nan 0.000 0.447 33 Q N 1.396 121.250 119.800 0.090 0.000 2.361 33 Q HA 0.121 4.462 4.340 0.001 0.000 0.276 33 Q C 0.057 176.085 176.000 0.046 0.000 1.022 33 Q CA 0.013 55.850 55.803 0.056 0.000 0.898 33 Q CB 0.885 29.652 28.738 0.049 0.000 1.246 33 Q HN 0.583 nan 8.270 nan 0.000 0.410 34 K N 1.409 121.829 120.400 0.033 0.000 2.524 34 K HA 0.202 4.522 4.320 0.001 0.000 0.279 34 K C 1.026 177.640 176.600 0.022 0.000 0.993 34 K CA 0.479 56.782 56.287 0.026 0.000 1.030 34 K CB -0.606 31.905 32.500 0.018 0.000 0.891 34 K HN 0.991 nan 8.250 nan 0.000 0.488 35 G N 0.486 109.297 108.800 0.019 0.000 2.234 35 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 35 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 35 G C 0.361 175.269 174.900 0.013 0.000 0.987 35 G CA 0.581 45.689 45.100 0.014 0.000 0.625 35 G HN 1.160 nan 8.290 nan 0.000 0.532 36 E N 1.254 121.466 120.200 0.020 0.000 2.414 36 E HA 0.485 4.836 4.350 0.001 0.000 0.263 36 E C 0.443 177.046 176.600 0.005 0.000 1.000 36 E CA 0.279 56.689 56.400 0.017 0.000 0.914 36 E CB 0.277 29.997 29.700 0.035 0.000 0.948 36 E HN 0.395 nan 8.360 nan 0.000 0.444 37 K N 2.639 123.034 120.400 -0.009 0.000 2.185 37 K HA 0.495 4.815 4.320 0.001 0.000 0.269 37 K C -1.364 175.209 176.600 -0.045 0.000 0.987 37 K CA -0.863 55.411 56.287 -0.022 0.000 0.865 37 K CB 2.026 34.513 32.500 -0.021 0.000 1.090 37 K HN 0.298 nan 8.250 nan 0.000 0.450 38 V N 2.946 122.826 119.914 -0.057 0.000 2.638 38 V HA 0.518 4.639 4.120 0.001 0.000 0.306 38 V C -0.684 175.356 176.094 -0.089 0.000 1.052 38 V CA -0.216 62.026 62.300 -0.098 0.000 0.885 38 V CB 1.946 33.687 31.823 -0.137 0.000 0.999 38 V HN 0.983 nan 8.190 nan 0.000 0.424 39 T N 3.521 118.015 114.554 -0.101 0.000 2.926 39 T HA 0.633 4.984 4.350 0.001 0.000 0.289 39 T C -2.280 172.356 174.700 -0.107 0.000 1.054 39 T CA -1.834 60.216 62.100 -0.084 0.000 1.015 39 T CB 1.856 70.685 68.868 -0.065 0.000 1.167 39 T HN 0.403 nan 8.240 nan 0.000 0.526 40 P HA -0.017 nan 4.420 nan 0.000 0.222 40 P C 1.357 178.595 177.300 -0.104 0.000 1.147 40 P CA 0.925 63.968 63.100 -0.095 0.000 0.790 40 P CB -0.017 31.645 31.700 -0.063 0.000 0.780 41 S N -3.082 112.565 115.700 -0.089 0.000 2.556 41 S HA 0.143 4.614 4.470 0.001 0.000 0.216 41 S C 0.872 175.411 174.600 -0.101 0.000 0.970 41 S CA -0.339 57.811 58.200 -0.083 0.000 0.912 41 S CB -0.768 62.397 63.200 -0.058 0.000 0.790 41 S HN -0.109 nan 8.310 nan 0.000 0.504 42 S N 3.201 118.825 115.700 -0.127 0.000 2.552 42 S HA 0.153 4.624 4.470 0.001 0.000 0.289 42 S C 0.192 174.684 174.600 -0.181 0.000 1.304 42 S CA -0.175 57.938 58.200 -0.145 0.000 1.063 42 S CB 0.282 63.380 63.200 -0.169 0.000 0.848 42 S HN 0.308 nan 8.310 nan 0.000 0.499 43 K N 3.517 123.827 120.400 -0.151 0.000 2.378 43 K HA 0.120 4.441 4.320 0.001 0.000 0.288 43 K C 1.136 177.585 176.600 -0.252 0.000 1.057 43 K CA -0.037 56.152 56.287 -0.163 0.000 0.971 43 K CB 0.389 32.830 32.500 -0.098 0.000 0.975 43 K HN 0.583 nan 8.250 nan 0.000 0.475 44 L N 2.319 123.306 121.223 -0.394 0.000 2.043 44 L HA -0.277 4.064 4.340 0.001 0.000 0.212 44 L C 2.256 178.844 176.870 -0.470 0.000 1.075 44 L CA 1.726 56.117 54.840 -0.748 0.000 0.752 44 L CB -0.378 40.982 42.059 -1.165 0.000 0.891 44 L HN 0.692 nan 8.230 nan 0.000 0.432 45 E N 0.351 120.443 120.200 -0.180 0.000 2.401 45 E HA -0.237 4.114 4.350 0.001 0.000 0.199 45 E C 1.345 177.963 176.600 0.030 0.000 1.023 45 E CA 1.168 57.588 56.400 0.032 0.000 0.859 45 E CB -0.147 29.582 29.700 0.048 0.000 0.780 45 E HN 0.595 nan 8.360 nan 0.000 0.523 46 E N 0.444 120.622 120.200 -0.037 0.000 2.474 46 E HA 0.184 4.535 4.350 0.001 0.000 0.195 46 E C -0.008 176.589 176.600 -0.006 0.000 1.039 46 E CA -0.238 56.151 56.400 -0.018 0.000 0.881 46 E CB 0.399 30.075 29.700 -0.039 0.000 0.970 46 E HN 0.261 nan 8.360 nan 0.000 0.486 47 L N 1.364 122.582 121.223 -0.007 0.000 2.350 47 L HA 0.346 4.686 4.340 0.001 0.000 0.275 47 L C 0.368 177.314 176.870 0.127 0.000 1.099 47 L CA -0.520 54.335 54.840 0.026 0.000 0.808 47 L CB 0.943 42.976 42.059 -0.044 0.000 1.149 47 L HN -0.091 nan 8.230 nan 0.000 0.442 48 R N 1.318 121.879 120.500 0.102 0.000 2.254 48 R HA 0.292 4.632 4.340 0.001 0.000 0.318 48 R C -0.015 176.370 176.300 0.142 0.000 1.031 48 R CA -0.345 55.821 56.100 0.110 0.000 0.905 48 R CB 1.082 31.422 30.300 0.066 0.000 1.050 48 R HN 0.785 nan 8.270 nan 0.000 0.456 49 T N 0.746 115.389 114.554 0.149 0.000 2.824 49 T HA 0.221 4.572 4.350 0.001 0.000 0.277 49 T C 1.263 176.011 174.700 0.079 0.000 0.975 49 T CA -0.823 61.364 62.100 0.145 0.000 0.966 49 T CB 1.052 69.985 68.868 0.108 0.000 1.054 49 T HN 0.513 nan 8.240 nan 0.000 0.533 50 R N 0.608 121.142 120.500 0.057 0.000 2.211 50 R HA -0.079 4.262 4.340 0.001 0.000 0.240 50 R C 1.641 177.945 176.300 0.007 0.000 1.144 50 R CA 1.297 57.409 56.100 0.021 0.000 0.992 50 R CB -0.525 29.768 30.300 -0.012 0.000 0.869 50 R HN 0.783 nan 8.270 nan 0.000 0.462 51 E N 0.537 120.740 120.200 0.005 0.000 2.476 51 E HA -0.058 4.293 4.350 0.001 0.000 0.191 51 E C -0.255 176.351 176.600 0.010 0.000 1.064 51 E CA -0.163 56.236 56.400 -0.002 0.000 0.866 51 E CB -0.046 29.646 29.700 -0.013 0.000 0.952 51 E HN 0.092 nan 8.360 nan 0.000 0.492 52 D N 1.456 121.869 120.400 0.021 0.000 2.751 52 D HA -0.210 4.430 4.640 0.001 0.000 0.233 52 D C -0.523 175.793 176.300 0.028 0.000 1.149 52 D CA 1.077 55.092 54.000 0.025 0.000 0.682 52 D CB -0.707 40.103 40.800 0.017 0.000 1.068 52 D HN 0.430 nan 8.370 nan 0.000 0.429 53 R N -1.131 119.390 120.500 0.035 0.000 2.888 53 R HA 0.697 5.038 4.340 0.001 0.000 0.266 53 R C -0.157 176.183 176.300 0.067 0.000 1.020 53 R CA -1.199 54.924 56.100 0.039 0.000 0.963 53 R CB 0.814 31.129 30.300 0.025 0.000 1.197 53 R HN 0.052 nan 8.270 nan 0.000 0.481 54 L N 1.436 122.704 121.223 0.075 0.000 2.426 54 L HA 0.157 4.498 4.340 0.001 0.000 0.271 54 L C 0.500 177.473 176.870 0.172 0.000 1.169 54 L CA -0.666 54.246 54.840 0.120 0.000 0.836 54 L CB 0.388 42.506 42.059 0.098 0.000 1.112 54 L HN 0.548 nan 8.230 nan 0.000 0.465 55 W N 4.990 126.297 121.300 0.010 0.000 2.409 55 W HA -0.045 4.615 4.660 0.001 0.000 0.338 55 W C -0.295 176.232 176.519 0.014 0.000 1.273 55 W CA 0.168 57.521 57.345 0.013 0.000 1.299 55 W CB 0.279 29.724 29.460 -0.024 0.000 1.192 55 W HN 0.735 nan 8.180 nan 0.000 0.565 56 D N 3.160 123.570 120.400 0.016 0.000 2.758 56 D HA 0.085 4.726 4.640 0.001 0.000 0.279 56 D C 0.980 177.301 176.300 0.036 0.000 1.111 56 D CA -0.465 53.584 54.000 0.082 0.000 1.109 56 D CB 0.613 41.429 40.800 0.028 0.000 1.428 56 D HN 0.293 nan 8.370 nan 0.000 0.586 57 C N -0.355 118.981 119.300 0.060 0.000 2.401 57 C HA -0.118 4.343 4.460 0.001 0.000 0.276 57 C C 2.574 177.575 174.990 0.019 0.000 1.233 57 C CA 1.221 60.278 59.018 0.065 0.000 1.753 57 C CB -1.621 26.148 27.740 0.050 0.000 2.029 57 C HN 0.557 nan 8.230 nan 0.000 0.478 58 L N 1.517 122.722 121.223 -0.031 0.000 2.012 58 L HA -0.124 4.217 4.340 0.001 0.000 0.210 58 L C 2.242 179.054 176.870 -0.098 0.000 1.073 58 L CA 2.478 57.290 54.840 -0.046 0.000 0.748 58 L CB -1.094 40.933 42.059 -0.054 0.000 0.891 58 L HN 0.393 nan 8.230 nan 0.000 0.431 59 D N -1.212 119.004 120.400 -0.305 0.000 2.117 59 D HA -0.175 4.466 4.640 0.001 0.000 0.197 59 D C 1.954 178.050 176.300 -0.340 0.000 0.987 59 D CA 1.962 55.589 54.000 -0.621 0.000 0.829 59 D CB -0.145 39.617 40.800 -1.730 0.000 0.961 59 D HN 0.420 nan 8.370 nan 0.000 0.460 60 T N 1.118 115.663 114.554 -0.015 0.000 2.708 60 T HA -0.103 4.248 4.350 0.001 0.000 0.266 60 T C 2.351 177.214 174.700 0.272 0.000 1.037 60 T CA 0.739 63.058 62.100 0.365 0.000 1.146 60 T CB -0.366 68.757 68.868 0.424 0.000 0.865 60 T HN -0.033 nan 8.240 nan 0.000 0.435 61 V N 1.607 121.617 119.914 0.160 0.000 2.287 61 V HA -0.232 3.889 4.120 0.001 0.000 0.248 61 V C 2.489 178.676 176.094 0.155 0.000 1.053 61 V CA 1.860 64.241 62.300 0.134 0.000 1.027 61 V CB -0.651 31.219 31.823 0.078 0.000 0.646 61 V HN 0.562 nan 8.190 nan 0.000 0.447 62 E N -0.826 119.472 120.200 0.162 0.000 2.077 62 E HA -0.231 4.120 4.350 0.001 0.000 0.193 62 E C 2.042 178.834 176.600 0.319 0.000 0.989 62 E CA 1.542 58.079 56.400 0.228 0.000 0.800 62 E CB -0.237 29.625 29.700 0.270 0.000 0.746 62 E HN 0.601 nan 8.360 nan 0.000 0.452 63 F N 0.982 121.012 119.950 0.133 0.000 2.146 63 F HA -0.184 4.344 4.527 0.001 0.000 0.298 63 F C 2.114 177.987 175.800 0.122 0.000 1.096 63 F CA 0.893 58.911 58.000 0.030 0.000 1.275 63 F CB -0.158 38.772 39.000 -0.116 0.000 1.008 63 F HN -0.199 nan 8.300 nan 0.000 0.480 64 V N 0.529 120.576 119.914 0.221 0.000 2.332 64 V HA -0.322 3.799 4.120 0.001 0.000 0.248 64 V C 2.473 178.620 176.094 0.088 0.000 1.055 64 V CA 1.995 64.395 62.300 0.166 0.000 1.038 64 V CB -0.736 31.240 31.823 0.254 0.000 0.651 64 V HN 0.343 nan 8.190 nan 0.000 0.450 65 L N -0.268 121.012 121.223 0.096 0.000 2.042 65 L HA -0.215 4.125 4.340 0.001 0.000 0.210 65 L C 2.374 179.269 176.870 0.041 0.000 1.076 65 L CA 1.717 56.601 54.840 0.074 0.000 0.749 65 L CB -0.741 41.366 42.059 0.080 0.000 0.893 65 L HN 0.333 nan 8.230 nan 0.000 0.432 66 D N -0.506 119.903 120.400 0.015 0.000 2.123 66 D HA -0.164 4.476 4.640 0.001 0.000 0.196 66 D C 2.302 178.563 176.300 -0.065 0.000 0.992 66 D CA 1.149 55.134 54.000 -0.024 0.000 0.833 66 D CB -0.270 40.513 40.800 -0.029 0.000 0.954 66 D HN 0.082 nan 8.370 nan 0.000 0.455 67 V N 0.937 120.775 119.914 -0.128 0.000 2.358 67 V HA -0.204 3.916 4.120 0.001 0.000 0.246 67 V C 2.244 178.442 176.094 0.173 0.000 1.047 67 V CA 1.565 63.890 62.300 0.042 0.000 1.035 67 V CB -0.427 31.381 31.823 -0.025 0.000 0.658 67 V HN 0.205 nan 8.190 nan 0.000 0.452 68 E N -0.116 120.155 120.200 0.118 0.000 2.085 68 E HA -0.260 4.090 4.350 0.001 0.000 0.194 68 E C 2.244 178.894 176.600 0.084 0.000 0.994 68 E CA 1.556 58.033 56.400 0.129 0.000 0.801 68 E CB -0.122 29.644 29.700 0.110 0.000 0.743 68 E HN 0.688 nan 8.360 nan 0.000 0.453 69 E N 0.383 120.608 120.200 0.041 0.000 2.047 69 E HA -0.160 4.191 4.350 0.001 0.000 0.191 69 E C 2.105 178.675 176.600 -0.050 0.000 0.987 69 E CA 0.879 57.280 56.400 0.002 0.000 0.799 69 E CB -0.009 29.690 29.700 -0.002 0.000 0.752 69 E HN 0.262 nan 8.360 nan 0.000 0.449 70 I N -0.411 120.092 120.570 -0.110 0.000 2.406 70 I HA -0.167 4.004 4.170 0.001 0.000 0.249 70 I C 1.294 177.127 176.117 -0.473 0.000 1.122 70 I CA 0.878 61.978 61.300 -0.334 0.000 1.431 70 I CB 0.148 37.865 38.000 -0.470 0.000 1.087 70 I HN 0.037 nan 8.210 nan 0.000 0.424 71 F N -0.236 119.691 119.950 -0.037 0.000 2.695 71 F HA 0.143 4.671 4.527 0.001 0.000 0.303 71 F C 0.511 176.296 175.800 -0.025 0.000 1.091 71 F CA -0.307 57.666 58.000 -0.045 0.000 1.300 71 F CB -0.128 38.850 39.000 -0.036 0.000 1.071 71 F HN -0.050 nan 8.300 nan 0.000 0.578 72 D N 1.482 121.949 120.400 0.111 0.000 2.737 72 D HA -0.156 4.485 4.640 0.001 0.000 0.238 72 D C -0.621 175.736 176.300 0.094 0.000 1.157 72 D CA 0.737 54.783 54.000 0.077 0.000 0.694 72 D CB -0.774 40.049 40.800 0.038 0.000 1.021 72 D HN 0.175 nan 8.370 nan 0.000 0.420 73 V N -2.274 117.718 119.914 0.130 0.000 3.001 73 V HA 0.878 4.999 4.120 0.001 0.000 0.314 73 V C 0.413 176.602 176.094 0.159 0.000 1.099 73 V CA -0.553 61.824 62.300 0.127 0.000 0.989 73 V CB 2.422 34.326 31.823 0.136 0.000 1.040 73 V HN 0.090 nan 8.190 nan 0.000 0.434 74 T N 2.386 117.044 114.554 0.174 0.000 2.758 74 T HA 0.595 4.945 4.350 0.001 0.000 0.285 74 T C -0.394 174.485 174.700 0.298 0.000 0.981 74 T CA -0.273 61.936 62.100 0.182 0.000 0.965 74 T CB 1.247 70.190 68.868 0.124 0.000 0.927 74 T HN 0.713 nan 8.240 nan 0.000 0.448 75 V N 6.855 126.908 119.914 0.232 0.000 2.333 75 V HA 0.305 4.426 4.120 0.001 0.000 0.274 75 V C -2.045 174.050 176.094 0.002 0.000 1.028 75 V CA -2.004 60.368 62.300 0.122 0.000 0.851 75 V CB 0.641 32.512 31.823 0.080 0.000 1.000 75 V HN 0.699 nan 8.190 nan 0.000 0.456 76 P HA 0.138 nan 4.420 nan 0.000 0.269 76 P C 0.482 177.708 177.300 -0.122 0.000 1.215 76 P CA -0.171 62.898 63.100 -0.052 0.000 0.780 76 P CB 0.753 32.432 31.700 -0.036 0.000 0.898 77 D N 1.349 121.702 120.400 -0.078 0.000 2.149 77 D HA -0.167 4.474 4.640 0.001 0.000 0.198 77 D C 1.436 177.655 176.300 -0.135 0.000 0.990 77 D CA 1.530 55.478 54.000 -0.086 0.000 0.839 77 D CB -0.174 40.599 40.800 -0.045 0.000 0.948 77 D HN 0.503 nan 8.370 nan 0.000 0.460 78 E N 0.148 120.270 120.200 -0.130 0.000 2.118 78 E HA -0.109 4.242 4.350 0.001 0.000 0.195 78 E C 2.276 178.730 176.600 -0.244 0.000 0.992 78 E CA 0.418 56.733 56.400 -0.143 0.000 0.804 78 E CB -0.258 29.383 29.700 -0.099 0.000 0.741 78 E HN 0.138 nan 8.360 nan 0.000 0.458 79 V N 0.942 120.641 119.914 -0.358 0.000 2.283 79 V HA -0.189 3.932 4.120 0.001 0.000 0.243 79 V C 2.248 177.762 176.094 -0.967 0.000 1.039 79 V CA 1.678 63.584 62.300 -0.656 0.000 1.016 79 V CB -0.878 30.433 31.823 -0.854 0.000 0.650 79 V HN 0.370 nan 8.190 nan 0.000 0.449 80 A N 0.063 122.442 122.820 -0.735 0.000 1.908 80 A HA -0.280 4.040 4.320 0.001 0.000 0.218 80 A C 1.886 179.303 177.584 -0.277 0.000 1.181 80 A CA 2.161 53.887 52.037 -0.519 0.000 0.627 80 A CB -0.692 18.227 19.000 -0.135 0.000 0.818 80 A HN 0.556 nan 8.150 nan 0.000 0.445 81 D N -0.136 120.136 120.400 -0.214 0.000 2.310 81 D HA -0.064 4.577 4.640 0.001 0.000 0.212 81 D C 0.994 177.235 176.300 -0.098 0.000 0.965 81 D CA 0.705 54.644 54.000 -0.102 0.000 0.879 81 D CB -0.218 40.534 40.800 -0.081 0.000 0.921 81 D HN 0.476 nan 8.370 nan 0.000 0.510 82 N N -0.239 118.340 118.700 -0.201 0.000 2.205 82 N HA -0.003 4.737 4.740 0.001 0.000 0.201 82 N C -0.252 175.234 175.510 -0.041 0.000 1.128 82 N CA -0.183 52.791 53.050 -0.127 0.000 0.867 82 N CB 0.546 38.946 38.487 -0.146 0.000 0.996 82 N HN 0.004 nan 8.380 nan 0.000 0.503 83 F N 1.775 121.704 119.950 -0.036 0.000 2.538 83 F HA 0.118 4.647 4.527 0.002 0.000 0.371 83 F C 1.796 177.575 175.800 -0.036 0.000 1.087 83 F CA 0.180 58.159 58.000 -0.035 0.000 1.250 83 F CB 0.926 39.917 39.000 -0.015 0.000 1.110 83 F HN -0.038 nan 8.300 nan 0.000 0.570 84 Q N 0.327 120.216 119.800 0.148 0.000 2.288 84 Q HA 0.129 4.470 4.340 0.001 0.000 0.256 84 Q C 0.218 176.154 176.000 -0.106 0.000 0.835 84 Q CA 0.277 56.086 55.803 0.010 0.000 0.958 84 Q CB 1.096 29.836 28.738 0.003 0.000 1.125 84 Q HN 0.764 nan 8.270 nan 0.000 0.513 85 T N -3.608 110.878 114.554 -0.113 0.000 2.896 85 T HA 0.442 4.793 4.350 0.001 0.000 0.297 85 T C 0.685 175.233 174.700 -0.253 0.000 1.108 85 T CA -0.736 61.244 62.100 -0.199 0.000 1.004 85 T CB 1.160 69.948 68.868 -0.133 0.000 1.159 85 T HN -0.006 nan 8.240 nan 0.000 0.499 86 L N 0.377 121.430 121.223 -0.284 0.000 2.141 86 L HA -0.055 4.286 4.340 0.001 0.000 0.209 86 L C 2.958 179.725 176.870 -0.171 0.000 1.094 86 L CA 1.192 55.882 54.840 -0.249 0.000 0.763 86 L CB -0.522 41.401 42.059 -0.227 0.000 0.908 86 L HN 0.749 nan 8.230 nan 0.000 0.437 87 Q N 0.804 120.525 119.800 -0.132 0.000 2.096 87 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 87 Q C 1.955 177.908 176.000 -0.078 0.000 0.982 87 Q CA 1.760 57.511 55.803 -0.086 0.000 0.850 87 Q CB -0.030 28.672 28.738 -0.060 0.000 0.901 87 Q HN 0.461 nan 8.270 nan 0.000 0.422 88 E N -0.443 119.705 120.200 -0.087 0.000 2.077 88 E HA -0.164 4.187 4.350 0.001 0.000 0.193 88 E C 1.970 178.490 176.600 -0.134 0.000 0.989 88 E CA 1.345 57.733 56.400 -0.021 0.000 0.800 88 E CB -0.163 29.587 29.700 0.083 0.000 0.746 88 E HN 0.453 nan 8.360 nan 0.000 0.452 89 I N 1.040 121.332 120.570 -0.464 0.000 2.202 89 I HA -0.249 3.921 4.170 0.001 0.000 0.242 89 I C 2.611 178.624 176.117 -0.173 0.000 1.091 89 I CA 0.900 61.834 61.300 -0.610 0.000 1.368 89 I CB -0.428 37.213 38.000 -0.598 0.000 1.058 89 I HN 0.080 nan 8.210 nan 0.000 0.410 90 A N 0.831 123.567 122.820 -0.139 0.000 1.883 90 A HA -0.266 4.054 4.320 0.001 0.000 0.217 90 A C 1.940 179.472 177.584 -0.086 0.000 1.186 90 A CA 2.279 54.240 52.037 -0.127 0.000 0.624 90 A CB -0.697 18.247 19.000 -0.094 0.000 0.822 90 A HN 0.363 nan 8.150 nan 0.000 0.444 91 D N -1.237 119.148 120.400 -0.026 0.000 2.123 91 D HA -0.145 4.496 4.640 0.001 0.000 0.196 91 D C 1.584 177.921 176.300 0.061 0.000 0.992 91 D CA 1.272 55.282 54.000 0.016 0.000 0.833 91 D CB -0.446 40.385 40.800 0.052 0.000 0.954 91 D HN 0.481 nan 8.370 nan 0.000 0.455 92 F N 1.114 121.068 119.950 0.006 0.000 2.146 92 F HA -0.172 4.356 4.527 0.001 0.000 0.298 92 F C 2.192 177.994 175.800 0.004 0.000 1.096 92 F CA 0.827 58.870 58.000 0.071 0.000 1.275 92 F CB -0.235 38.916 39.000 0.251 0.000 1.008 92 F HN -0.217 nan 8.300 nan 0.000 0.480 93 V N -0.460 119.444 119.914 -0.017 0.000 2.255 93 V HA -0.313 3.808 4.120 0.001 0.000 0.247 93 V C 2.393 178.347 176.094 -0.233 0.000 1.051 93 V CA 1.820 64.012 62.300 -0.180 0.000 1.018 93 V CB -0.832 30.767 31.823 -0.373 0.000 0.641 93 V HN 0.242 nan 8.190 nan 0.000 0.445 94 V N -0.214 119.581 119.914 -0.198 0.000 2.343 94 V HA -0.249 3.872 4.120 0.001 0.000 0.247 94 V C 2.575 178.578 176.094 -0.151 0.000 1.051 94 V CA 2.337 64.544 62.300 -0.155 0.000 1.036 94 V CB -0.678 31.076 31.823 -0.115 0.000 0.654 94 V HN 0.560 nan 8.190 nan 0.000 0.451 95 S N -0.605 114.990 115.700 -0.175 0.000 2.370 95 S HA -0.211 4.260 4.470 0.001 0.000 0.226 95 S C 1.983 176.439 174.600 -0.241 0.000 1.033 95 S CA 1.433 59.522 58.200 -0.185 0.000 1.011 95 S CB -0.299 62.794 63.200 -0.180 0.000 0.852 95 S HN 0.598 nan 8.310 nan 0.000 0.457 96 E N 0.930 120.905 120.200 -0.376 0.000 2.072 96 E HA -0.028 4.322 4.350 0.001 0.000 0.191 96 E C 2.256 178.755 176.600 -0.169 0.000 0.985 96 E CA 0.694 56.898 56.400 -0.327 0.000 0.801 96 E CB -0.169 29.270 29.700 -0.435 0.000 0.750 96 E HN 0.256 nan 8.360 nan 0.000 0.452 97 R N 0.391 120.807 120.500 -0.141 0.000 2.148 97 R HA 0.049 4.390 4.340 0.001 0.000 0.227 97 R C 1.994 178.254 176.300 -0.066 0.000 1.103 97 R CA 0.944 56.998 56.100 -0.077 0.000 0.983 97 R CB -0.643 29.624 30.300 -0.054 0.000 0.874 97 R HN 0.109 nan 8.270 nan 0.000 0.451 98 A N 1.068 123.840 122.820 -0.080 0.000 2.119 98 A HA -0.006 4.315 4.320 0.001 0.000 0.216 98 A C 0.700 178.252 177.584 -0.053 0.000 1.152 98 A CA 0.246 52.248 52.037 -0.059 0.000 0.708 98 A CB -0.068 18.896 19.000 -0.061 0.000 0.805 98 A HN 0.096 nan 8.150 nan 0.000 0.460 99 K N 1.191 121.552 120.400 -0.064 0.000 2.416 99 K HA 0.376 4.697 4.320 0.001 0.000 0.283 99 K C 0.115 176.694 176.600 -0.036 0.000 1.037 99 K CA -0.016 56.240 56.287 -0.051 0.000 0.995 99 K CB 0.662 33.125 32.500 -0.061 0.000 0.938 99 K HN 0.330 nan 8.250 nan 0.000 0.475 100 A N 3.123 125.927 122.820 -0.027 0.000 2.488 100 A HA 0.503 4.824 4.320 0.001 0.000 0.249 100 A C 0.717 178.291 177.584 -0.017 0.000 1.083 100 A CA 0.670 52.695 52.037 -0.019 0.000 0.768 100 A CB -0.252 18.738 19.000 -0.015 0.000 1.017 100 A HN 0.900 nan 8.150 nan 0.000 0.496 101 G N 0.000 108.792 108.800 -0.014 0.000 5.446 101 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 101 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 101 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925