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 1tzh_1_W DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.110 176.094 0.027 0.000 1.182 14 V CA 0.000 62.313 62.300 0.022 0.000 1.235 14 V CB 0.000 31.837 31.823 0.023 0.000 1.184 15 V N 4.767 124.698 119.914 0.029 0.000 2.406 15 V HA 0.397 4.517 4.120 0.000 0.000 0.272 15 V C 0.709 176.830 176.094 0.045 0.000 1.043 15 V CA -0.626 61.690 62.300 0.028 0.000 0.915 15 V CB 1.362 33.195 31.823 0.017 0.000 0.988 15 V HN 0.752 nan 8.190 nan 0.000 0.466 16 K N 2.849 123.278 120.400 0.050 0.000 2.180 16 K HA 0.157 4.477 4.320 0.000 0.000 0.251 16 K C 0.865 177.533 176.600 0.114 0.000 1.014 16 K CA -0.247 56.092 56.287 0.086 0.000 0.913 16 K CB 0.866 33.411 32.500 0.074 0.000 1.008 16 K HN 0.579 nan 8.250 nan 0.000 0.490 17 F N 1.821 121.785 119.950 0.024 0.000 2.046 17 F HA -0.289 4.238 4.527 0.000 0.000 0.297 17 F C 2.359 178.195 175.800 0.059 0.000 1.123 17 F CA 1.815 59.838 58.000 0.038 0.000 1.199 17 F CB -0.227 38.781 39.000 0.014 0.000 0.972 17 F HN 0.503 nan 8.300 nan 0.000 0.474 18 M N 1.151 120.818 119.600 0.112 0.000 2.106 18 M HA -0.261 4.219 4.480 0.000 0.000 0.259 18 M C 1.832 178.091 176.300 -0.068 0.000 1.068 18 M CA 2.028 57.326 55.300 -0.003 0.000 1.100 18 M CB -1.014 31.644 32.600 0.095 0.000 1.351 18 M HN 0.258 nan 8.290 nan 0.000 0.404 19 D N -0.775 119.605 120.400 -0.033 0.000 2.104 19 D HA -0.162 4.478 4.640 0.000 0.000 0.194 19 D C 2.024 178.287 176.300 -0.062 0.000 0.994 19 D CA 2.026 56.006 54.000 -0.033 0.000 0.830 19 D CB -0.298 40.496 40.800 -0.009 0.000 0.959 19 D HN 0.337 nan 8.370 nan 0.000 0.452 20 V N 0.594 120.449 119.914 -0.099 0.000 2.307 20 V HA -0.258 3.862 4.120 0.000 0.000 0.245 20 V C 2.243 178.258 176.094 -0.131 0.000 1.045 20 V CA 1.386 63.622 62.300 -0.107 0.000 1.024 20 V CB -0.787 30.970 31.823 -0.111 0.000 0.651 20 V HN 0.160 nan 8.190 nan 0.000 0.449 21 Y N 1.013 121.081 120.300 -0.388 0.000 2.128 21 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 21 Y C 2.723 178.544 175.900 -0.131 0.000 1.154 21 Y CA 2.394 60.302 58.100 -0.320 0.000 1.149 21 Y CB -0.167 37.964 38.460 -0.548 0.000 0.976 21 Y HN 0.235 nan 8.280 nan 0.000 0.505 22 Q N 0.177 119.996 119.800 0.032 0.000 2.291 22 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 22 Q C 1.847 177.786 176.000 -0.102 0.000 0.970 22 Q CA 1.318 57.110 55.803 -0.018 0.000 0.876 22 Q CB -0.034 28.699 28.738 -0.008 0.000 0.935 22 Q HN 0.368 nan 8.270 nan 0.000 0.455 23 R N -1.381 119.060 120.500 -0.099 0.000 2.308 23 R HA 0.135 4.475 4.340 0.000 0.000 0.202 23 R C 1.323 177.582 176.300 -0.069 0.000 0.898 23 R CA 0.850 56.885 56.100 -0.108 0.000 1.046 23 R CB 0.573 30.839 30.300 -0.058 0.000 1.026 23 R HN 0.231 nan 8.270 nan 0.000 0.512 24 S N -1.213 114.445 115.700 -0.071 0.000 2.559 24 S HA 0.071 4.541 4.470 0.000 0.000 0.226 24 S C 0.072 174.642 174.600 -0.049 0.000 1.000 24 S CA -0.648 57.534 58.200 -0.030 0.000 0.948 24 S CB -0.012 63.146 63.200 -0.069 0.000 0.870 24 S HN 0.209 nan 8.310 nan 0.000 0.497 25 Y N 2.106 122.269 120.300 -0.230 0.000 2.511 25 Y HA 0.278 4.828 4.550 0.000 0.000 0.332 25 Y C 0.886 176.790 175.900 0.007 0.000 1.177 25 Y CA -0.978 56.988 58.100 -0.224 0.000 1.422 25 Y CB 0.398 38.690 38.460 -0.280 0.000 1.271 25 Y HN 0.370 nan 8.280 nan 0.000 0.550 26 c N 9.800 128.123 118.600 -0.461 0.000 1.798 26 c HA -0.015 4.556 4.570 0.000 0.000 0.435 26 c C -0.185 173.961 174.090 0.093 0.000 1.503 26 c CA 0.728 56.914 56.329 -0.239 0.000 1.518 26 c CB -2.772 39.463 42.510 -0.459 0.000 2.822 26 c HN 0.949 nan 8.230 nan 0.000 0.608 27 H N 4.350 123.395 119.070 -0.042 0.000 2.981 27 H HA 0.601 5.157 4.556 0.000 0.000 0.327 27 H C -3.346 171.991 175.328 0.015 0.000 1.342 27 H CA -2.140 53.918 56.048 0.016 0.000 1.123 27 H CB 0.768 30.560 29.762 0.050 0.000 1.851 27 H HN 0.324 nan 8.280 nan 0.000 0.531 28 P HA 0.312 nan 4.420 nan 0.000 0.276 28 P C -0.429 176.718 177.300 -0.255 0.000 1.253 28 P CA -0.033 62.998 63.100 -0.114 0.000 0.766 28 P CB 0.852 32.558 31.700 0.009 0.000 0.845 29 I N 1.251 121.655 120.570 -0.277 0.000 2.545 29 I HA 0.266 4.437 4.170 0.000 0.000 0.292 29 I C 0.217 176.257 176.117 -0.129 0.000 1.040 29 I CA -1.164 59.995 61.300 -0.233 0.000 1.068 29 I CB 2.051 39.863 38.000 -0.314 0.000 1.251 29 I HN 0.219 nan 8.210 nan 0.000 0.424 30 E N 4.203 124.351 120.200 -0.086 0.000 2.465 30 E HA 0.109 4.459 4.350 0.000 0.000 0.260 30 E C -1.127 175.424 176.600 -0.083 0.000 0.980 30 E CA 0.661 57.015 56.400 -0.077 0.000 0.927 30 E CB 0.545 30.212 29.700 -0.055 0.000 0.934 30 E HN 0.562 nan 8.360 nan 0.000 0.459 31 T N 4.655 119.152 114.554 -0.094 0.000 2.991 31 T HA 0.304 4.654 4.350 0.000 0.000 0.303 31 T C -0.468 174.173 174.700 -0.099 0.000 1.015 31 T CA -0.671 61.374 62.100 -0.091 0.000 1.007 31 T CB 0.597 69.405 68.868 -0.100 0.000 1.034 31 T HN 0.324 nan 8.240 nan 0.000 0.446 32 L N 3.362 124.536 121.223 -0.082 0.000 2.261 32 L HA 0.606 4.947 4.340 0.000 0.000 0.289 32 L C -0.361 176.459 176.870 -0.082 0.000 1.059 32 L CA -0.771 54.016 54.840 -0.087 0.000 0.816 32 L CB 0.685 42.705 42.059 -0.065 0.000 1.191 32 L HN 0.322 nan 8.230 nan 0.000 0.431 33 V N 1.863 121.711 119.914 -0.111 0.000 2.555 33 V HA 0.217 4.337 4.120 0.000 0.000 0.302 33 V C -0.290 175.758 176.094 -0.076 0.000 1.038 33 V CA -0.781 61.467 62.300 -0.086 0.000 0.887 33 V CB 2.225 33.985 31.823 -0.105 0.000 0.991 33 V HN 0.643 nan 8.190 nan 0.000 0.434 34 D N 2.103 122.496 120.400 -0.011 0.000 2.351 34 D HA 0.280 4.920 4.640 0.000 0.000 0.251 34 D C 1.034 177.371 176.300 0.061 0.000 1.137 34 D CA -0.002 54.018 54.000 0.034 0.000 0.879 34 D CB 1.000 41.849 40.800 0.082 0.000 1.181 34 D HN 0.450 nan 8.370 nan 0.000 0.448 35 I N 2.912 123.499 120.570 0.029 0.000 2.179 35 I HA -0.206 3.964 4.170 0.000 0.000 0.242 35 I C 1.810 177.967 176.117 0.068 0.000 1.088 35 I CA 0.620 61.899 61.300 -0.036 0.000 1.357 35 I CB -0.228 37.510 38.000 -0.437 0.000 1.051 35 I HN 0.544 nan 8.210 nan 0.000 0.409 36 F N 1.459 121.463 119.950 0.091 0.000 2.161 36 F HA -0.303 4.224 4.527 0.000 0.000 0.300 36 F C 2.740 178.635 175.800 0.158 0.000 1.089 36 F CA 1.960 60.084 58.000 0.206 0.000 1.282 36 F CB -0.392 38.745 39.000 0.228 0.000 1.010 36 F HN 0.119 nan 8.300 nan 0.000 0.485 37 Q N 0.097 120.113 119.800 0.359 0.000 2.084 37 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 37 Q C 1.893 177.993 176.000 0.167 0.000 0.978 37 Q CA 1.594 57.538 55.803 0.234 0.000 0.844 37 Q CB -0.247 28.581 28.738 0.149 0.000 0.898 37 Q HN 0.354 nan 8.270 nan 0.000 0.426 38 E N -0.559 119.748 120.200 0.179 0.000 2.274 38 E HA -0.084 4.267 4.350 0.000 0.000 0.194 38 E C -0.214 176.439 176.600 0.090 0.000 0.996 38 E CA 0.653 57.152 56.400 0.164 0.000 0.840 38 E CB 0.246 30.138 29.700 0.320 0.000 0.772 38 E HN 0.345 nan 8.360 nan 0.000 0.491 39 Y N -0.428 119.843 120.300 -0.049 0.000 2.592 39 Y HA 0.223 4.773 4.550 0.000 0.000 0.354 39 Y C -1.853 173.951 175.900 -0.161 0.000 1.063 39 Y CA -2.016 56.016 58.100 -0.114 0.000 1.205 39 Y CB 1.574 39.927 38.460 -0.179 0.000 1.106 39 Y HN -0.036 nan 8.280 nan 0.000 0.649 40 P HA -0.079 nan 4.420 nan 0.000 0.225 40 P C 0.699 177.977 177.300 -0.035 0.000 1.148 40 P CA 1.351 64.465 63.100 0.024 0.000 0.779 40 P CB 0.517 32.275 31.700 0.096 0.000 0.780 41 D N -0.629 119.763 120.400 -0.014 0.000 2.347 41 D HA -0.048 4.592 4.640 0.000 0.000 0.215 41 D C 0.530 176.834 176.300 0.008 0.000 0.976 41 D CA 0.680 54.687 54.000 0.012 0.000 0.884 41 D CB -0.251 40.567 40.800 0.030 0.000 0.915 41 D HN 0.254 nan 8.370 nan 0.000 0.526 42 E N 1.139 121.315 120.200 -0.040 0.000 2.028 42 E HA 0.094 4.444 4.350 0.000 0.000 0.275 42 E C 1.396 177.931 176.600 -0.108 0.000 1.171 42 E CA -0.128 56.295 56.400 0.039 0.000 1.186 42 E CB 0.205 30.049 29.700 0.240 0.000 1.256 42 E HN 0.457 nan 8.360 nan 0.000 0.474 43 I N -0.947 119.608 120.570 -0.024 0.000 2.439 43 I HA -0.175 3.995 4.170 0.000 0.000 0.251 43 I C 1.943 178.088 176.117 0.046 0.000 1.139 43 I CA 1.045 62.406 61.300 0.101 0.000 1.438 43 I CB -0.336 37.732 38.000 0.113 0.000 1.085 43 I HN 0.135 nan 8.210 nan 0.000 0.427 44 E N 0.531 120.658 120.200 -0.121 0.000 2.476 44 E HA 0.023 4.374 4.350 0.000 0.000 0.191 44 E C -0.618 175.659 176.600 -0.538 0.000 1.064 44 E CA -0.216 55.999 56.400 -0.308 0.000 0.866 44 E CB -0.057 29.401 29.700 -0.404 0.000 0.952 44 E HN 0.545 nan 8.360 nan 0.000 0.492 45 Y N 0.327 120.514 120.300 -0.188 0.000 2.446 45 Y HA 0.470 5.020 4.550 0.000 0.000 0.345 45 Y C 0.027 175.630 175.900 -0.496 0.000 0.984 45 Y CA -1.090 56.753 58.100 -0.427 0.000 1.058 45 Y CB 1.477 39.503 38.460 -0.723 0.000 1.220 45 Y HN -0.091 nan 8.280 nan 0.000 0.455 46 I N 3.201 123.604 120.570 -0.279 0.000 2.437 46 I HA 0.354 4.524 4.170 0.000 0.000 0.298 46 I C -1.026 174.840 176.117 -0.419 0.000 0.984 46 I CA -0.555 60.607 61.300 -0.229 0.000 1.214 46 I CB 0.938 38.895 38.000 -0.071 0.000 1.365 46 I HN 0.372 nan 8.210 nan 0.000 0.469 47 F N 4.627 124.647 119.950 0.116 0.000 2.480 47 F HA 0.515 5.042 4.527 0.000 0.000 0.329 47 F C 0.193 176.016 175.800 0.039 0.000 1.091 47 F CA -0.755 57.280 58.000 0.060 0.000 0.972 47 F CB 1.308 40.340 39.000 0.054 0.000 1.150 47 F HN 0.195 nan 8.300 nan 0.000 0.467 48 K N 4.343 124.863 120.400 0.199 0.000 2.604 48 K HA 0.422 4.742 4.320 0.000 0.000 0.247 48 K C -2.987 173.665 176.600 0.085 0.000 0.956 48 K CA -1.860 54.490 56.287 0.106 0.000 0.896 48 K CB 1.908 34.442 32.500 0.057 0.000 1.131 48 K HN 0.246 nan 8.250 nan 0.000 0.440 49 P HA 0.093 nan 4.420 nan 0.000 0.274 49 P C 0.516 177.874 177.300 0.097 0.000 1.256 49 P CA -0.274 62.857 63.100 0.052 0.000 0.795 49 P CB 0.802 32.505 31.700 0.005 0.000 1.038 50 S N -1.100 114.657 115.700 0.095 0.000 2.470 50 S HA 0.021 4.491 4.470 0.000 0.000 0.225 50 S C 0.909 175.548 174.600 0.065 0.000 1.006 50 S CA 0.162 58.450 58.200 0.146 0.000 0.934 50 S CB -1.070 62.212 63.200 0.138 0.000 0.778 50 S HN 0.704 nan 8.310 nan 0.000 0.517 51 C N 0.833 120.129 119.300 -0.007 0.000 2.779 51 C HA 0.965 5.425 4.460 0.000 0.000 0.314 51 C C -0.385 174.512 174.990 -0.155 0.000 1.231 51 C CA -0.787 58.185 59.018 -0.076 0.000 1.652 51 C CB 1.166 28.876 27.740 -0.050 0.000 2.198 51 C HN 0.546 nan 8.230 nan 0.000 0.483 52 V N -1.782 117.978 119.914 -0.256 0.000 2.914 52 V HA 0.864 4.984 4.120 0.000 0.000 0.314 52 V C -2.861 173.078 176.094 -0.257 0.000 1.084 52 V CA -2.076 60.031 62.300 -0.322 0.000 0.963 52 V CB 1.806 33.248 31.823 -0.635 0.000 1.025 52 V HN 0.885 nan 8.190 nan 0.000 0.432 53 P HA 0.486 nan 4.420 nan 0.000 0.286 53 P C -1.068 176.132 177.300 -0.166 0.000 1.321 53 P CA -0.010 62.999 63.100 -0.151 0.000 0.790 53 P CB 0.774 32.410 31.700 -0.107 0.000 0.897 54 L N 3.969 125.093 121.223 -0.165 0.000 2.365 54 L HA 0.481 4.821 4.340 0.000 0.000 0.273 54 L C 0.724 177.517 176.870 -0.129 0.000 1.000 54 L CA -1.122 53.627 54.840 -0.151 0.000 0.819 54 L CB 1.981 43.932 42.059 -0.181 0.000 1.284 54 L HN 0.161 nan 8.230 nan 0.000 0.418 55 M N 3.965 123.504 119.600 -0.102 0.000 2.268 55 M HA 0.253 4.733 4.480 0.000 0.000 0.349 55 M C -0.345 175.878 176.300 -0.129 0.000 1.485 55 M CA 0.514 55.761 55.300 -0.089 0.000 1.094 55 M CB 0.024 32.598 32.600 -0.044 0.000 1.843 55 M HN 0.455 nan 8.290 nan 0.000 0.460 56 R N 1.517 121.943 120.500 -0.123 0.000 2.626 56 R HA 0.346 4.686 4.340 0.000 0.000 0.274 56 R C -1.265 175.049 176.300 0.023 0.000 1.031 56 R CA -0.581 55.437 56.100 -0.137 0.000 0.898 56 R CB 1.671 31.845 30.300 -0.210 0.000 1.222 56 R HN 0.731 nan 8.270 nan 0.000 0.455 57 c N 1.295 120.054 118.600 0.265 0.000 2.563 57 c HA 0.195 4.765 4.570 0.000 0.000 0.411 57 c C 1.790 175.873 174.090 -0.011 0.000 1.386 57 c CA 0.696 57.074 56.329 0.082 0.000 1.703 57 c CB -0.285 42.261 42.510 0.061 0.000 2.596 57 c HN 0.971 nan 8.230 nan 0.000 0.605 58 G N 2.164 110.903 108.800 -0.101 0.000 2.849 58 G HA2 0.441 4.401 3.960 0.000 0.000 0.202 58 G HA3 0.441 4.401 3.960 0.000 0.000 0.202 58 G C 0.800 175.647 174.900 -0.089 0.000 1.138 58 G CA 0.739 45.768 45.100 -0.118 0.000 0.692 58 G HN 0.918 nan 8.290 nan 0.000 0.786 59 G N -0.230 108.521 108.800 -0.082 0.000 2.624 59 G HA2 0.410 4.370 3.960 0.000 0.000 0.217 59 G HA3 0.410 4.370 3.960 0.000 0.000 0.217 59 G C 0.185 175.013 174.900 -0.120 0.000 1.506 59 G CA 0.580 45.641 45.100 -0.066 0.000 1.072 59 G HN 1.145 nan 8.290 nan 0.000 0.568 60 C N -3.584 115.612 119.300 -0.173 0.000 2.848 60 C HA 0.655 5.115 4.460 0.000 0.000 0.317 60 C C 0.952 175.754 174.990 -0.315 0.000 1.260 60 C CA -0.717 58.189 59.018 -0.187 0.000 1.656 60 C CB 1.105 28.776 27.740 -0.115 0.000 2.174 60 C HN 0.610 nan 8.230 nan 0.000 0.479 61 c N 1.077 119.540 118.600 -0.229 0.000 3.070 61 c HA 0.294 4.864 4.570 0.000 0.000 0.280 61 c C 0.474 174.537 174.090 -0.046 0.000 1.264 61 c CA -0.075 56.112 56.329 -0.235 0.000 1.690 61 c CB -1.838 40.572 42.510 -0.167 0.000 2.049 61 c HN 0.999 nan 8.230 nan 0.000 0.636 62 N N 2.440 121.135 118.700 -0.009 0.000 2.708 62 N HA -0.155 4.585 4.740 0.000 0.000 0.255 62 N C -1.076 174.497 175.510 0.105 0.000 1.046 62 N CA 1.788 54.893 53.050 0.091 0.000 0.715 62 N CB -1.002 37.614 38.487 0.215 0.000 0.895 62 N HN 0.705 nan 8.380 nan 0.000 0.545 63 D N -0.958 119.477 120.400 0.058 0.000 2.575 63 D HA 0.065 4.705 4.640 0.000 0.000 0.214 63 D C -0.197 176.119 176.300 0.026 0.000 1.100 63 D CA -0.330 53.700 54.000 0.051 0.000 0.790 63 D CB 0.599 41.435 40.800 0.060 0.000 2.767 63 D HN -0.061 nan 8.370 nan 0.000 0.474 64 E N 1.427 121.642 120.200 0.024 0.000 2.476 64 E HA 0.192 4.542 4.350 0.000 0.000 0.191 64 E C 1.403 178.010 176.600 0.011 0.000 1.064 64 E CA 0.334 56.742 56.400 0.013 0.000 0.866 64 E CB 0.500 30.208 29.700 0.013 0.000 0.952 64 E HN 0.527 nan 8.360 nan 0.000 0.492 65 G N 0.106 108.915 108.800 0.015 0.000 3.042 65 G HA2 0.194 4.154 3.960 0.000 0.000 0.212 65 G HA3 0.194 4.154 3.960 0.000 0.000 0.212 65 G C 0.612 175.517 174.900 0.008 0.000 1.166 65 G CA 0.045 45.153 45.100 0.013 0.000 0.767 65 G HN 0.030 nan 8.290 nan 0.000 0.546 66 L N -0.661 120.564 121.223 0.003 0.000 2.359 66 L HA 0.677 5.018 4.340 0.000 0.000 0.256 66 L C -0.789 176.065 176.870 -0.027 0.000 1.026 66 L CA -1.101 53.734 54.840 -0.008 0.000 0.828 66 L CB 2.596 44.655 42.059 -0.001 0.000 1.406 66 L HN 0.233 nan 8.230 nan 0.000 0.413 67 E N -0.053 120.122 120.200 -0.042 0.000 2.372 67 E HA 0.262 4.612 4.350 0.000 0.000 0.279 67 E C -1.889 174.665 176.600 -0.077 0.000 0.946 67 E CA -0.766 55.601 56.400 -0.055 0.000 0.769 67 E CB 2.142 31.818 29.700 -0.039 0.000 1.230 67 E HN 0.549 nan 8.360 nan 0.000 0.442 68 c N 3.571 122.116 118.600 -0.091 0.000 2.373 68 c HA 0.639 5.209 4.570 0.000 0.000 0.354 68 c C -0.031 174.005 174.090 -0.089 0.000 1.249 68 c CA 0.107 56.373 56.329 -0.106 0.000 1.784 68 c CB -1.107 41.331 42.510 -0.121 0.000 2.408 68 c HN 0.466 nan 8.230 nan 0.000 0.542 69 V N 4.685 124.539 119.914 -0.101 0.000 3.114 69 V HA 0.792 4.912 4.120 0.000 0.000 0.308 69 V C -2.812 173.174 176.094 -0.180 0.000 1.168 69 V CA -2.079 60.140 62.300 -0.134 0.000 1.015 69 V CB 1.954 33.715 31.823 -0.104 0.000 1.050 69 V HN 0.664 nan 8.190 nan 0.000 0.433 70 P HA 0.336 nan 4.420 nan 0.000 0.280 70 P C 0.278 177.483 177.300 -0.160 0.000 1.244 70 P CA 0.124 63.035 63.100 -0.315 0.000 0.784 70 P CB 1.402 32.698 31.700 -0.673 0.000 0.913 71 T N -1.612 112.886 114.554 -0.093 0.000 3.003 71 T HA 0.268 4.618 4.350 0.000 0.000 0.261 71 T C 0.185 174.868 174.700 -0.028 0.000 1.003 71 T CA -0.042 62.028 62.100 -0.049 0.000 0.917 71 T CB 0.151 69.003 68.868 -0.026 0.000 1.084 71 T HN 0.444 nan 8.240 nan 0.000 0.522 72 E N 0.711 120.898 120.200 -0.023 0.000 2.367 72 E HA 0.299 4.649 4.350 0.000 0.000 0.292 72 E C -1.351 175.266 176.600 0.028 0.000 0.900 72 E CA -0.372 56.031 56.400 0.005 0.000 0.807 72 E CB 1.493 31.201 29.700 0.014 0.000 1.337 72 E HN 0.385 nan 8.360 nan 0.000 0.394 73 E N 1.382 121.604 120.200 0.037 0.000 2.264 73 E HA 0.705 5.055 4.350 0.000 0.000 0.260 73 E C -0.967 175.667 176.600 0.055 0.000 0.961 73 E CA -1.126 55.320 56.400 0.076 0.000 0.834 73 E CB 2.222 31.970 29.700 0.080 0.000 1.230 73 E HN 0.244 nan 8.360 nan 0.000 0.412 74 S N 0.626 116.362 115.700 0.061 0.000 2.578 74 S HA 0.245 4.715 4.470 0.000 0.000 0.285 74 S C -1.826 172.799 174.600 0.042 0.000 1.126 74 S CA -0.785 57.440 58.200 0.041 0.000 0.878 74 S CB 0.778 63.999 63.200 0.035 0.000 1.091 74 S HN 0.517 nan 8.310 nan 0.000 0.450 75 N N 1.985 120.706 118.700 0.035 0.000 2.509 75 N HA 0.675 5.416 4.740 0.000 0.000 0.287 75 N C -0.813 174.725 175.510 0.047 0.000 1.121 75 N CA -0.486 52.589 53.050 0.041 0.000 0.977 75 N CB 1.490 39.992 38.487 0.024 0.000 1.167 75 N HN 0.655 nan 8.380 nan 0.000 0.476 76 I N 0.380 120.996 120.570 0.076 0.000 2.608 76 I HA 0.372 4.542 4.170 0.000 0.000 0.295 76 I C -0.926 175.261 176.117 0.116 0.000 1.049 76 I CA -0.442 60.906 61.300 0.079 0.000 1.063 76 I CB 1.672 39.714 38.000 0.069 0.000 1.248 76 I HN 0.397 nan 8.210 nan 0.000 0.424 77 T N 8.035 122.637 114.554 0.079 0.000 2.829 77 T HA 0.580 4.930 4.350 0.000 0.000 0.282 77 T C -0.282 174.475 174.700 0.095 0.000 0.990 77 T CA -0.461 61.684 62.100 0.075 0.000 1.028 77 T CB 1.054 69.939 68.868 0.029 0.000 0.951 77 T HN 0.429 nan 8.240 nan 0.000 0.460 78 M N 2.161 121.845 119.600 0.139 0.000 2.644 78 M HA 0.397 4.877 4.480 0.000 0.000 0.304 78 M C -0.476 175.869 176.300 0.076 0.000 1.215 78 M CA -0.973 54.392 55.300 0.108 0.000 0.871 78 M CB 2.352 35.034 32.600 0.137 0.000 1.740 78 M HN 0.403 nan 8.290 nan 0.000 0.464 79 Q N 2.159 121.983 119.800 0.041 0.000 2.314 79 Q HA 0.489 4.829 4.340 0.000 0.000 0.257 79 Q C -1.035 174.983 176.000 0.031 0.000 0.975 79 Q CA -0.190 55.627 55.803 0.024 0.000 0.933 79 Q CB 1.246 29.988 28.738 0.007 0.000 1.195 79 Q HN 0.381 nan 8.270 nan 0.000 0.426 80 I N 2.741 123.333 120.570 0.037 0.000 2.474 80 I HA 0.282 4.452 4.170 0.000 0.000 0.294 80 I C -0.122 176.030 176.117 0.058 0.000 1.005 80 I CA -1.144 60.194 61.300 0.064 0.000 1.113 80 I CB 1.597 39.656 38.000 0.098 0.000 1.289 80 I HN 0.624 nan 8.210 nan 0.000 0.436 81 M N 6.501 126.140 119.600 0.066 0.000 2.105 81 M HA 0.271 4.751 4.480 0.000 0.000 0.350 81 M C -0.274 176.060 176.300 0.057 0.000 1.308 81 M CA 0.277 55.599 55.300 0.038 0.000 1.108 81 M CB -0.149 32.463 32.600 0.020 0.000 1.622 81 M HN 0.291 nan 8.290 nan 0.000 0.468 82 R N 6.042 126.550 120.500 0.013 0.000 2.233 82 R HA 0.486 4.826 4.340 0.000 0.000 0.334 82 R C -0.893 175.429 176.300 0.036 0.000 1.037 82 R CA -0.267 55.790 56.100 -0.071 0.000 0.920 82 R CB 0.333 30.470 30.300 -0.272 0.000 1.137 82 R HN 0.705 nan 8.270 nan 0.000 0.492 83 I N 3.240 123.807 120.570 -0.005 0.000 2.352 83 I HA 0.138 4.308 4.170 0.000 0.000 0.290 83 I C 0.345 176.472 176.117 0.017 0.000 1.036 83 I CA -0.294 61.011 61.300 0.007 0.000 1.336 83 I CB 0.881 38.854 38.000 -0.044 0.000 1.407 83 I HN 0.317 nan 8.210 nan 0.000 0.497 84 K N 7.755 128.156 120.400 0.002 0.000 2.268 84 K HA 0.337 4.657 4.320 0.000 0.000 0.276 84 K C -2.399 174.114 176.600 -0.146 0.000 1.080 84 K CA -1.696 54.521 56.287 -0.117 0.000 0.910 84 K CB 0.662 33.089 32.500 -0.122 0.000 1.163 84 K HN 0.238 nan 8.250 nan 0.000 0.465 85 P HA -0.150 nan 4.420 nan 0.000 0.263 85 P C -0.836 176.229 177.300 -0.392 0.000 1.162 85 P CA 0.796 63.634 63.100 -0.436 0.000 0.758 85 P CB 0.041 31.465 31.700 -0.461 0.000 0.773 86 H N -0.281 118.777 119.070 -0.020 0.000 2.731 86 H HA -0.242 4.314 4.556 0.000 0.000 0.305 86 H C 0.880 176.198 175.328 -0.016 0.000 1.132 86 H CA 1.144 57.182 56.048 -0.016 0.000 1.148 86 H CB -1.685 28.066 29.762 -0.018 0.000 1.379 86 H HN 0.556 nan 8.280 nan 0.000 0.398 87 Q N -1.041 118.771 119.800 0.021 0.000 2.497 87 Q HA 0.375 4.715 4.340 0.000 0.000 0.201 87 Q C 0.844 176.851 176.000 0.012 0.000 0.724 87 Q CA 0.502 56.313 55.803 0.015 0.000 0.923 87 Q CB 1.701 30.433 28.738 -0.010 0.000 1.302 87 Q HN 0.460 nan 8.270 nan 0.000 0.484 88 G N 0.687 109.489 108.800 0.003 0.000 2.324 88 G HA2 0.278 4.238 3.960 0.000 0.000 0.293 88 G HA3 0.278 4.238 3.960 0.000 0.000 0.293 88 G C -2.101 172.820 174.900 0.034 0.000 1.297 88 G CA -0.277 44.837 45.100 0.024 0.000 0.853 88 G HN 0.238 nan 8.290 nan 0.000 0.535 89 Q N -0.758 119.079 119.800 0.062 0.000 2.353 89 Q HA 0.723 5.063 4.340 0.000 0.000 0.275 89 Q C -1.985 174.095 176.000 0.132 0.000 1.029 89 Q CA -1.074 54.776 55.803 0.077 0.000 0.848 89 Q CB 2.728 31.484 28.738 0.030 0.000 1.390 89 Q HN 0.750 nan 8.270 nan 0.000 0.401 90 H N 2.080 121.160 119.070 0.017 0.000 2.996 90 H HA 0.442 4.998 4.556 0.000 0.000 0.368 90 H C -1.271 174.053 175.328 -0.008 0.000 1.185 90 H CA -0.703 55.349 56.048 0.007 0.000 1.160 90 H CB 2.106 31.876 29.762 0.013 0.000 1.820 90 H HN 0.869 nan 8.280 nan 0.000 0.547 91 I N 2.014 122.449 120.570 -0.225 0.000 2.779 91 I HA 0.366 4.536 4.170 0.000 0.000 0.285 91 I C 0.162 176.326 176.117 0.077 0.000 1.134 91 I CA 0.704 61.953 61.300 -0.084 0.000 1.398 91 I CB 0.548 38.455 38.000 -0.155 0.000 1.404 91 I HN 0.695 nan 8.210 nan 0.000 0.587 92 G N 5.669 114.489 108.800 0.033 0.000 2.703 92 G HA2 0.311 4.271 3.960 0.000 0.000 0.294 92 G HA3 0.311 4.271 3.960 0.000 0.000 0.294 92 G C -1.767 173.126 174.900 -0.011 0.000 1.451 92 G CA -0.686 44.428 45.100 0.024 0.000 0.869 92 G HN 0.588 nan 8.290 nan 0.000 0.516 93 E N 0.432 120.619 120.200 -0.020 0.000 2.313 93 E HA 0.539 4.889 4.350 0.000 0.000 0.272 93 E C -0.448 176.099 176.600 -0.088 0.000 1.038 93 E CA -0.098 56.283 56.400 -0.031 0.000 0.863 93 E CB 1.706 31.396 29.700 -0.018 0.000 1.060 93 E HN 0.328 nan 8.360 nan 0.000 0.402 94 M N 1.456 120.990 119.600 -0.110 0.000 2.271 94 M HA 0.181 4.661 4.480 0.000 0.000 0.285 94 M C -0.636 175.459 176.300 -0.342 0.000 1.059 94 M CA -0.552 54.570 55.300 -0.297 0.000 0.940 94 M CB 2.540 34.855 32.600 -0.474 0.000 1.636 94 M HN 0.315 nan 8.290 nan 0.000 0.460 95 S N 2.129 117.625 115.700 -0.339 0.000 2.562 95 S HA 0.802 5.272 4.470 0.000 0.000 0.275 95 S C -1.319 172.991 174.600 -0.482 0.000 1.281 95 S CA -0.237 57.824 58.200 -0.231 0.000 1.045 95 S CB 0.422 63.567 63.200 -0.092 0.000 0.962 95 S HN 0.439 nan 8.310 nan 0.000 0.503 96 F N 2.506 122.487 119.950 0.052 0.000 2.588 96 F HA 0.512 5.039 4.527 0.000 0.000 0.314 96 F C -0.241 175.553 175.800 -0.011 0.000 1.069 96 F CA -1.064 56.959 58.000 0.038 0.000 0.931 96 F CB 1.287 40.290 39.000 0.004 0.000 1.260 96 F HN 0.388 nan 8.300 nan 0.000 0.465 97 L N 2.582 123.894 121.223 0.149 0.000 2.397 97 L HA 0.379 4.719 4.340 0.000 0.000 0.271 97 L C -0.650 176.224 176.870 0.008 0.000 1.148 97 L CA 0.260 55.136 54.840 0.060 0.000 0.825 97 L CB 0.588 42.668 42.059 0.036 0.000 1.117 97 L HN 0.549 nan 8.230 nan 0.000 0.456 98 Q N 3.406 123.212 119.800 0.011 0.000 2.375 98 Q HA 0.356 4.696 4.340 0.000 0.000 0.271 98 Q C -1.381 174.660 176.000 0.069 0.000 1.074 98 Q CA -0.675 55.105 55.803 -0.039 0.000 0.808 98 Q CB 2.019 30.756 28.738 -0.002 0.000 1.327 98 Q HN 0.688 nan 8.270 nan 0.000 0.441 99 H N 1.114 120.179 119.070 -0.008 0.000 2.552 99 H HA 0.219 4.775 4.556 0.000 0.000 0.311 99 H C 0.266 175.588 175.328 -0.010 0.000 1.071 99 H CA -0.227 55.814 56.048 -0.012 0.000 1.307 99 H CB 1.080 30.827 29.762 -0.025 0.000 1.416 99 H HN 0.660 nan 8.280 nan 0.000 0.464 100 N N 1.921 120.691 118.700 0.115 0.000 2.432 100 N HA 0.021 4.761 4.740 0.000 0.000 0.174 100 N C -0.256 175.287 175.510 0.055 0.000 1.037 100 N CA 0.445 53.535 53.050 0.066 0.000 0.892 100 N CB 0.627 39.143 38.487 0.048 0.000 1.049 100 N HN 0.373 nan 8.380 nan 0.000 0.442 101 K N 0.729 121.157 120.400 0.047 0.000 2.513 101 K HA 0.406 4.726 4.320 0.000 0.000 0.251 101 K C -1.641 174.969 176.600 0.018 0.000 0.939 101 K CA -0.494 55.816 56.287 0.038 0.000 0.793 101 K CB 2.539 35.057 32.500 0.030 0.000 1.241 101 K HN -0.015 nan 8.250 nan 0.000 0.431 102 c N 1.968 120.586 118.600 0.030 0.000 2.417 102 c HA 0.562 5.132 4.570 0.000 0.000 0.324 102 c C -0.212 173.889 174.090 0.018 0.000 1.240 102 c CA -0.677 55.651 56.329 -0.001 0.000 1.632 102 c CB 0.941 43.453 42.510 0.002 0.000 2.241 102 c HN 0.800 nan 8.230 nan 0.000 0.499 103 E N 0.001 120.194 120.200 -0.012 0.000 2.408 103 E HA 0.376 4.726 4.350 0.000 0.000 0.275 103 E C -1.534 175.051 176.600 -0.026 0.000 0.935 103 E CA -0.572 55.834 56.400 0.011 0.000 0.775 103 E CB 1.569 31.284 29.700 0.024 0.000 1.277 103 E HN 0.586 nan 8.360 nan 0.000 0.455 104 c N 2.153 120.749 118.600 -0.008 0.000 2.256 104 c HA 0.481 5.051 4.570 0.000 0.000 0.333 104 c C -0.012 174.074 174.090 -0.007 0.000 1.183 104 c CA -0.395 55.913 56.329 -0.035 0.000 1.692 104 c CB -1.313 41.180 42.510 -0.028 0.000 2.274 104 c HN 0.468 nan 8.230 nan 0.000 0.509 105 R N 3.984 124.471 120.500 -0.022 0.000 2.832 105 R HA 0.654 4.994 4.340 0.000 0.000 0.271 105 R C -2.248 174.044 176.300 -0.013 0.000 0.996 105 R CA -1.365 54.727 56.100 -0.013 0.000 0.977 105 R CB 1.132 31.420 30.300 -0.020 0.000 1.168 105 R HN 0.349 nan 8.270 nan 0.000 0.482 106 P HA 0.224 nan 4.420 nan 0.000 0.341 106 P C -0.885 176.410 177.300 -0.009 0.000 1.332 106 P CA -0.376 62.722 63.100 -0.005 0.000 0.769 106 P CB 0.518 32.219 31.700 0.001 0.000 1.726 107 K N 0.000 120.396 120.400 -0.006 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 107 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543