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 3nx0_1_A DATA FIRST_RESID 12 DATA SEQUENCE GPMDASVEEE GVRRALDFAV GEYNKASNDM YHSRALQVVR ARKQINAGVN DATA SEQUENCE YFLDVELGRT TcTKTQPNLD NcPFHDQPHL KRKAFcSFQI YAVPWQGTMT DATA SEQUENCE LSKSTcQDA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 12 G C 0.000 174.891 174.900 -0.016 0.000 0.946 12 G CA 0.000 45.108 45.100 0.014 0.000 0.502 13 P HA 0.441 nan 4.420 nan 0.000 0.271 13 P C 0.066 177.369 177.300 0.004 0.000 1.216 13 P CA 0.038 63.133 63.100 -0.010 0.000 0.776 13 P CB 0.811 32.427 31.700 -0.140 0.000 0.881 14 M N -0.145 119.478 119.600 0.038 0.000 2.654 14 M HA 0.475 4.950 4.480 -0.008 0.000 0.310 14 M C -0.689 175.644 176.300 0.055 0.000 1.211 14 M CA -0.846 54.475 55.300 0.034 0.000 0.947 14 M CB 1.160 33.779 32.600 0.032 0.000 1.647 14 M HN 0.036 nan 8.290 nan 0.000 0.481 15 D N 1.822 122.251 120.400 0.048 0.000 2.472 15 D HA 0.460 5.095 4.640 -0.008 0.000 0.237 15 D C -0.471 175.875 176.300 0.076 0.000 1.141 15 D CA 0.633 54.670 54.000 0.061 0.000 0.875 15 D CB 1.051 41.879 40.800 0.047 0.000 1.192 15 D HN 0.759 nan 8.370 nan 0.000 0.450 16 A N 1.042 123.920 122.820 0.097 0.000 2.530 16 A HA 0.667 4.983 4.320 -0.008 0.000 0.288 16 A C -0.806 176.838 177.584 0.099 0.000 1.172 16 A CA -0.628 51.475 52.037 0.110 0.000 0.733 16 A CB 2.067 21.163 19.000 0.161 0.000 1.320 16 A HN 0.352 nan 8.150 nan 0.000 0.419 17 S N -0.844 114.912 115.700 0.094 0.000 2.538 17 S HA 0.396 4.861 4.470 -0.008 0.000 0.288 17 S C 0.550 175.191 174.600 0.070 0.000 1.108 17 S CA 0.095 58.339 58.200 0.073 0.000 0.971 17 S CB 1.632 64.866 63.200 0.057 0.000 1.041 17 S HN 1.723 nan 8.310 nan 0.000 0.483 18 V N 4.439 124.387 119.914 0.057 0.000 2.794 18 V HA -0.107 4.008 4.120 -0.008 0.000 0.260 18 V C 2.075 178.188 176.094 0.032 0.000 1.103 18 V CA 2.412 64.737 62.300 0.040 0.000 1.125 18 V CB -0.725 31.119 31.823 0.035 0.000 0.702 18 V HN 0.995 nan 8.190 nan 0.000 0.494 19 E N -0.223 119.999 120.200 0.037 0.000 2.204 19 E HA -0.143 4.202 4.350 -0.008 0.000 0.195 19 E C 0.756 177.376 176.600 0.033 0.000 0.990 19 E CA 0.425 56.844 56.400 0.032 0.000 0.821 19 E CB 0.043 29.763 29.700 0.033 0.000 0.750 19 E HN 0.739 nan 8.360 nan 0.000 0.477 20 E N 1.110 121.336 120.200 0.045 0.000 2.344 20 E HA -0.050 4.296 4.350 -0.008 0.000 0.270 20 E C 0.791 177.408 176.600 0.030 0.000 1.021 20 E CA -0.291 56.140 56.400 0.053 0.000 0.887 20 E CB 0.963 30.718 29.700 0.091 0.000 0.997 20 E HN 0.099 nan 8.360 nan 0.000 0.429 21 E N 3.449 123.663 120.200 0.024 0.000 2.114 21 E HA -0.210 4.135 4.350 -0.008 0.000 0.199 21 E C 1.751 178.332 176.600 -0.032 0.000 1.008 21 E CA 1.732 58.133 56.400 0.001 0.000 0.810 21 E CB -0.120 29.586 29.700 0.011 0.000 0.739 21 E HN 0.786 nan 8.360 nan 0.000 0.456 22 G N 0.336 109.134 108.800 -0.002 0.000 2.394 22 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.215 22 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.215 22 G C 1.829 176.509 174.900 -0.366 0.000 1.165 22 G CA 0.793 45.858 45.100 -0.060 0.000 0.784 22 G HN 0.234 nan 8.290 nan 0.000 0.535 23 V N 0.569 120.373 119.914 -0.183 0.000 2.343 23 V HA -0.154 3.961 4.120 -0.008 0.000 0.247 23 V C 2.784 178.746 176.094 -0.219 0.000 1.051 23 V CA 2.177 64.334 62.300 -0.238 0.000 1.036 23 V CB -0.443 31.399 31.823 0.032 0.000 0.654 23 V HN 0.370 nan 8.190 nan 0.000 0.451 24 R N -0.236 120.191 120.500 -0.122 0.000 2.081 24 R HA -0.121 4.214 4.340 -0.008 0.000 0.235 24 R C 2.591 178.824 176.300 -0.113 0.000 1.131 24 R CA 1.309 57.358 56.100 -0.085 0.000 0.960 24 R CB -0.148 30.126 30.300 -0.043 0.000 0.856 24 R HN 0.386 nan 8.270 nan 0.000 0.436 25 R N -0.037 120.374 120.500 -0.148 0.000 2.081 25 R HA -0.098 4.237 4.340 -0.008 0.000 0.235 25 R C 2.227 178.424 176.300 -0.172 0.000 1.131 25 R CA 1.421 57.437 56.100 -0.142 0.000 0.960 25 R CB -0.587 29.624 30.300 -0.148 0.000 0.856 25 R HN 0.287 nan 8.270 nan 0.000 0.436 26 A N 1.551 124.165 122.820 -0.344 0.000 1.933 26 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 26 A C 2.206 179.719 177.584 -0.120 0.000 1.175 26 A CA 1.018 52.867 52.037 -0.314 0.000 0.628 26 A CB -0.477 18.114 19.000 -0.681 0.000 0.814 26 A HN 0.226 nan 8.150 nan 0.000 0.444 27 L N 0.166 121.307 121.223 -0.137 0.000 2.012 27 L HA -0.192 4.143 4.340 -0.008 0.000 0.210 27 L C 1.663 178.470 176.870 -0.106 0.000 1.073 27 L CA 2.653 57.437 54.840 -0.093 0.000 0.748 27 L CB -0.680 41.350 42.059 -0.048 0.000 0.891 27 L HN 0.330 nan 8.230 nan 0.000 0.431 28 D N -1.034 119.330 120.400 -0.060 0.000 2.117 28 D HA -0.224 4.412 4.640 -0.008 0.000 0.197 28 D C 2.011 178.286 176.300 -0.042 0.000 0.987 28 D CA 1.535 55.511 54.000 -0.040 0.000 0.829 28 D CB -0.312 40.480 40.800 -0.013 0.000 0.961 28 D HN 0.434 nan 8.370 nan 0.000 0.460 29 F N 1.828 121.680 119.950 -0.162 0.000 2.069 29 F HA -0.193 4.328 4.527 -0.009 0.000 0.298 29 F C 2.194 177.867 175.800 -0.211 0.000 1.113 29 F CA 1.844 59.749 58.000 -0.159 0.000 1.214 29 F CB -0.376 38.528 39.000 -0.160 0.000 0.978 29 F HN -0.057 nan 8.300 nan 0.000 0.474 30 A N -0.013 122.605 122.820 -0.335 0.000 1.908 30 A HA -0.142 4.174 4.320 -0.008 0.000 0.218 30 A C 2.300 179.444 177.584 -0.734 0.000 1.181 30 A CA 2.094 53.701 52.037 -0.717 0.000 0.627 30 A CB -1.437 16.954 19.000 -1.015 0.000 0.818 30 A HN 0.313 nan 8.150 nan 0.000 0.445 31 V N -0.146 119.465 119.914 -0.506 0.000 2.427 31 V HA -0.149 3.966 4.120 -0.008 0.000 0.248 31 V C 2.771 178.799 176.094 -0.111 0.000 1.051 31 V CA 1.801 63.944 62.300 -0.262 0.000 1.048 31 V CB -1.333 30.402 31.823 -0.148 0.000 0.666 31 V HN 0.626 nan 8.190 nan 0.000 0.456 32 G N -0.376 108.324 108.800 -0.166 0.000 2.418 32 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.217 32 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.217 32 G C 1.463 176.256 174.900 -0.178 0.000 1.158 32 G CA 0.587 45.613 45.100 -0.122 0.000 0.771 32 G HN 0.467 nan 8.290 nan 0.000 0.545 33 E N -0.103 119.882 120.200 -0.358 0.000 2.110 33 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 33 E C 1.974 178.494 176.600 -0.135 0.000 0.988 33 E CA 0.749 56.960 56.400 -0.316 0.000 0.804 33 E CB -0.430 28.969 29.700 -0.502 0.000 0.745 33 E HN 0.630 nan 8.360 nan 0.000 0.458 34 Y N 2.317 122.500 120.300 -0.195 0.000 2.145 34 Y HA -0.192 4.353 4.550 -0.009 0.000 0.286 34 Y C 1.988 177.870 175.900 -0.030 0.000 1.145 34 Y CA 1.762 59.825 58.100 -0.061 0.000 1.148 34 Y CB -0.176 38.280 38.460 -0.008 0.000 0.981 34 Y HN 0.001 nan 8.280 nan 0.000 0.507 35 N N 0.710 119.484 118.700 0.122 0.000 2.120 35 N HA -0.217 4.518 4.740 -0.008 0.000 0.188 35 N C 1.876 177.365 175.510 -0.036 0.000 1.024 35 N CA 1.690 54.779 53.050 0.065 0.000 0.852 35 N CB -0.421 38.169 38.487 0.173 0.000 1.003 35 N HN 0.396 nan 8.380 nan 0.000 0.424 36 K N 1.042 121.411 120.400 -0.051 0.000 2.103 36 K HA -0.047 4.268 4.320 -0.008 0.000 0.207 36 K C 1.737 178.284 176.600 -0.088 0.000 1.048 36 K CA 1.443 57.691 56.287 -0.066 0.000 0.930 36 K CB -0.063 32.390 32.500 -0.079 0.000 0.716 36 K HN 0.110 nan 8.250 nan 0.000 0.444 37 A N 0.496 123.238 122.820 -0.131 0.000 2.123 37 A HA 0.052 4.367 4.320 -0.008 0.000 0.214 37 A C 1.049 178.535 177.584 -0.163 0.000 1.152 37 A CA 0.567 52.522 52.037 -0.137 0.000 0.728 37 A CB -0.304 18.614 19.000 -0.137 0.000 0.814 37 A HN 0.469 nan 8.150 nan 0.000 0.464 38 S N -0.406 115.166 115.700 -0.212 0.000 2.669 38 S HA 0.251 4.716 4.470 -0.008 0.000 0.270 38 S C 0.327 174.872 174.600 -0.092 0.000 1.225 38 S CA -0.499 57.583 58.200 -0.198 0.000 0.991 38 S CB 0.515 63.550 63.200 -0.275 0.000 0.987 38 S HN 0.296 nan 8.310 nan 0.000 0.552 39 N N 0.839 119.504 118.700 -0.059 0.000 2.268 39 N HA 0.134 4.869 4.740 -0.008 0.000 0.204 39 N C -0.611 174.903 175.510 0.007 0.000 1.124 39 N CA -0.015 53.020 53.050 -0.024 0.000 0.838 39 N CB -0.169 38.307 38.487 -0.017 0.000 0.994 39 N HN 0.660 nan 8.380 nan 0.000 0.489 40 D N 0.806 121.219 120.400 0.022 0.000 2.382 40 D HA 0.013 4.648 4.640 -0.008 0.000 0.245 40 D C 1.026 177.374 176.300 0.079 0.000 1.120 40 D CA -0.090 53.964 54.000 0.090 0.000 0.890 40 D CB 1.201 42.083 40.800 0.137 0.000 1.201 40 D HN -0.016 nan 8.370 nan 0.000 0.433 41 M N 3.004 122.667 119.600 0.104 0.000 2.394 41 M HA -0.091 4.384 4.480 -0.008 0.000 0.264 41 M C -0.370 175.801 176.300 -0.214 0.000 1.073 41 M CA 0.980 56.233 55.300 -0.079 0.000 1.111 41 M CB 0.229 32.737 32.600 -0.153 0.000 1.401 41 M HN 0.337 nan 8.290 nan 0.000 0.448 42 Y N -1.116 119.238 120.300 0.089 0.000 2.487 42 Y HA 0.274 4.820 4.550 -0.006 0.000 0.337 42 Y C -0.063 175.936 175.900 0.166 0.000 1.076 42 Y CA -1.129 57.047 58.100 0.127 0.000 1.115 42 Y CB 0.580 39.133 38.460 0.155 0.000 1.235 42 Y HN -0.012 nan 8.280 nan 0.000 0.468 43 H N 0.665 119.857 119.070 0.203 0.000 2.886 43 H HA 0.272 4.825 4.556 -0.005 0.000 0.329 43 H C -0.684 174.756 175.328 0.186 0.000 1.044 43 H CA 0.218 56.353 56.048 0.144 0.000 1.456 43 H CB 0.621 30.427 29.762 0.072 0.000 1.464 43 H HN 0.559 nan 8.280 nan 0.000 0.573 44 S N 4.453 120.079 115.700 -0.123 0.000 2.593 44 S HA 0.610 5.075 4.470 -0.008 0.000 0.297 44 S C -0.492 173.844 174.600 -0.440 0.000 1.112 44 S CA -0.970 57.168 58.200 -0.102 0.000 1.043 44 S CB 1.140 64.427 63.200 0.145 0.000 1.054 44 S HN 0.816 nan 8.310 nan 0.000 0.516 45 R N 0.035 120.443 120.500 -0.153 0.000 2.831 45 R HA 0.799 5.134 4.340 -0.008 0.000 0.266 45 R C -1.128 175.251 176.300 0.132 0.000 1.051 45 R CA -1.122 54.914 56.100 -0.107 0.000 0.943 45 R CB 0.906 31.114 30.300 -0.154 0.000 1.228 45 R HN 0.560 nan 8.270 nan 0.000 0.467 46 A N 1.716 124.587 122.820 0.086 0.000 2.488 46 A HA 0.201 4.516 4.320 -0.008 0.000 0.249 46 A C 0.895 178.613 177.584 0.223 0.000 1.083 46 A CA -0.580 51.512 52.037 0.092 0.000 0.768 46 A CB 0.159 19.191 19.000 0.053 0.000 1.017 46 A HN 0.624 nan 8.150 nan 0.000 0.496 47 L N 0.308 121.576 121.223 0.075 0.000 2.068 47 L HA 0.097 4.432 4.340 -0.008 0.000 0.204 47 L C 0.935 177.824 176.870 0.032 0.000 1.076 47 L CA 1.760 56.592 54.840 -0.014 0.000 0.753 47 L CB -0.896 40.989 42.059 -0.289 0.000 0.910 47 L HN 0.931 nan 8.230 nan 0.000 0.439 48 Q N -1.634 118.164 119.800 -0.002 0.000 2.468 48 Q HA 0.290 4.626 4.340 -0.008 0.000 0.263 48 Q C -1.527 174.469 176.000 -0.006 0.000 0.979 48 Q CA -0.130 55.676 55.803 0.005 0.000 0.932 48 Q CB 1.880 30.616 28.738 -0.003 0.000 1.462 48 Q HN -0.139 nan 8.270 nan 0.000 0.403 49 V N 4.971 124.892 119.914 0.013 0.000 2.389 49 V HA 0.173 4.289 4.120 -0.008 0.000 0.264 49 V C 1.223 177.329 176.094 0.021 0.000 1.049 49 V CA 0.440 62.746 62.300 0.011 0.000 0.932 49 V CB 0.771 32.614 31.823 0.035 0.000 1.011 49 V HN 0.788 nan 8.190 nan 0.000 0.475 50 V N 2.747 122.669 119.914 0.013 0.000 3.052 50 V HA 0.333 4.448 4.120 -0.008 0.000 0.254 50 V C 0.842 176.981 176.094 0.074 0.000 1.100 50 V CA 0.665 63.001 62.300 0.060 0.000 1.112 50 V CB -0.212 31.688 31.823 0.129 0.000 0.738 50 V HN 0.767 nan 8.190 nan 0.000 0.469 51 R N 0.141 120.681 120.500 0.068 0.000 2.536 51 R HA 0.689 5.024 4.340 -0.008 0.000 0.269 51 R C -1.695 174.665 176.300 0.101 0.000 1.113 51 R CA 0.195 56.346 56.100 0.086 0.000 0.948 51 R CB 2.038 32.400 30.300 0.103 0.000 1.237 51 R HN 0.437 nan 8.270 nan 0.000 0.441 52 A N 4.597 127.485 122.820 0.114 0.000 2.359 52 A HA 0.730 5.046 4.320 -0.008 0.000 0.303 52 A C -0.979 176.708 177.584 0.171 0.000 1.066 52 A CA -0.732 51.398 52.037 0.155 0.000 0.730 52 A CB 1.335 20.418 19.000 0.138 0.000 1.211 52 A HN 0.781 nan 8.150 nan 0.000 0.439 53 R N 0.868 121.511 120.500 0.239 0.000 2.795 53 R HA 0.668 5.003 4.340 -0.008 0.000 0.275 53 R C -0.993 175.497 176.300 0.317 0.000 0.981 53 R CA -0.843 55.399 56.100 0.236 0.000 0.917 53 R CB 2.848 33.261 30.300 0.187 0.000 1.202 53 R HN 0.868 nan 8.270 nan 0.000 0.469 54 K N 0.576 121.096 120.400 0.200 0.000 2.508 54 K HA 0.390 4.705 4.320 -0.008 0.000 0.260 54 K C -1.525 175.124 176.600 0.082 0.000 0.949 54 K CA -0.995 55.328 56.287 0.060 0.000 0.834 54 K CB 2.706 35.069 32.500 -0.229 0.000 1.365 54 K HN 0.473 nan 8.250 nan 0.000 0.437 55 Q N 2.643 122.480 119.800 0.062 0.000 2.304 55 Q HA 0.430 4.765 4.340 -0.008 0.000 0.270 55 Q C -1.608 174.410 176.000 0.031 0.000 1.035 55 Q CA -0.731 55.131 55.803 0.099 0.000 0.781 55 Q CB 1.677 30.556 28.738 0.235 0.000 1.261 55 Q HN 0.725 nan 8.270 nan 0.000 0.444 56 I N 4.043 124.637 120.570 0.039 0.000 2.339 56 I HA 0.390 4.555 4.170 -0.008 0.000 0.290 56 I C -0.214 175.958 176.117 0.091 0.000 0.994 56 I CA -0.287 61.049 61.300 0.060 0.000 1.191 56 I CB 1.327 39.363 38.000 0.060 0.000 1.343 56 I HN 0.717 nan 8.210 nan 0.000 0.458 57 N N 3.152 121.931 118.700 0.131 0.000 2.669 57 N HA 0.324 5.059 4.740 -0.008 0.000 0.156 57 N C 1.361 176.993 175.510 0.204 0.000 1.757 57 N CA 0.383 53.519 53.050 0.144 0.000 1.289 57 N CB -0.334 38.212 38.487 0.098 0.000 0.887 57 N HN 0.499 nan 8.380 nan 0.000 0.586 58 A N -0.170 122.778 122.820 0.213 0.000 2.015 58 A HA 0.350 4.665 4.320 -0.008 0.000 0.219 58 A C 1.049 178.840 177.584 0.345 0.000 1.163 58 A CA 2.033 54.234 52.037 0.272 0.000 0.646 58 A CB -0.806 18.329 19.000 0.224 0.000 0.806 58 A HN 0.432 nan 8.150 nan 0.000 0.448 59 G N -2.448 106.507 108.800 0.259 0.000 3.166 59 G HA2 0.493 4.449 3.960 -0.008 0.000 0.267 59 G HA3 0.493 4.449 3.960 -0.008 0.000 0.267 59 G C -1.415 173.471 174.900 -0.024 0.000 1.256 59 G CA 0.061 45.115 45.100 -0.075 0.000 0.859 59 G HN 0.320 nan 8.290 nan 0.000 0.590 60 V N 1.526 121.280 119.914 -0.266 0.000 2.444 60 V HA 0.425 4.541 4.120 -0.008 0.000 0.294 60 V C -0.824 175.105 176.094 -0.275 0.000 1.022 60 V CA -1.111 61.041 62.300 -0.247 0.000 0.850 60 V CB 1.452 33.074 31.823 -0.336 0.000 0.992 60 V HN 0.557 nan 8.190 nan 0.000 0.426 61 N N 3.365 121.953 118.700 -0.187 0.000 2.425 61 N HA 0.437 5.172 4.740 -0.008 0.000 0.268 61 N C -1.334 173.887 175.510 -0.482 0.000 0.991 61 N CA -0.230 52.681 53.050 -0.231 0.000 0.931 61 N CB 1.674 40.086 38.487 -0.126 0.000 1.130 61 N HN 0.557 nan 8.380 nan 0.000 0.493 62 Y N 1.790 121.898 120.300 -0.321 0.000 2.330 62 Y HA 0.395 4.941 4.550 -0.007 0.000 0.336 62 Y C -0.241 175.413 175.900 -0.410 0.000 1.036 62 Y CA -0.605 57.371 58.100 -0.207 0.000 1.125 62 Y CB 0.843 39.256 38.460 -0.078 0.000 1.194 62 Y HN 0.325 nan 8.280 nan 0.000 0.469 63 F N 4.101 124.185 119.950 0.223 0.000 2.427 63 F HA 0.530 5.053 4.527 -0.007 0.000 0.348 63 F C -0.747 175.149 175.800 0.161 0.000 1.125 63 F CA -0.851 57.251 58.000 0.169 0.000 0.989 63 F CB 0.880 39.945 39.000 0.109 0.000 1.165 63 F HN 0.160 nan 8.300 nan 0.000 0.442 64 L N 3.988 125.376 121.223 0.274 0.000 2.349 64 L HA 0.476 4.812 4.340 -0.008 0.000 0.278 64 L C -1.009 175.888 176.870 0.044 0.000 0.996 64 L CA -0.833 54.123 54.840 0.192 0.000 0.825 64 L CB 1.681 43.886 42.059 0.243 0.000 1.243 64 L HN 0.417 nan 8.230 nan 0.000 0.412 65 D N 3.476 123.860 120.400 -0.028 0.000 2.280 65 D HA 0.472 5.108 4.640 -0.008 0.000 0.243 65 D C -0.477 175.602 176.300 -0.367 0.000 1.129 65 D CA -0.008 53.826 54.000 -0.278 0.000 0.848 65 D CB 2.494 43.252 40.800 -0.070 0.000 1.107 65 D HN 0.035 nan 8.370 nan 0.000 0.471 66 V N 2.189 121.715 119.914 -0.646 0.000 2.760 66 V HA 0.265 4.380 4.120 -0.008 0.000 0.309 66 V C 0.010 175.824 176.094 -0.467 0.000 1.077 66 V CA -0.963 61.116 62.300 -0.369 0.000 0.910 66 V CB 2.393 34.159 31.823 -0.095 0.000 1.008 66 V HN 0.333 nan 8.190 nan 0.000 0.424 67 E N 3.078 123.136 120.200 -0.237 0.000 2.249 67 E HA 0.644 4.989 4.350 -0.008 0.000 0.280 67 E C -1.360 175.145 176.600 -0.158 0.000 1.016 67 E CA -0.542 55.757 56.400 -0.170 0.000 0.830 67 E CB 1.878 31.533 29.700 -0.076 0.000 1.081 67 E HN 0.359 nan 8.360 nan 0.000 0.395 68 L N 1.451 122.571 121.223 -0.171 0.000 2.341 68 L HA 0.713 5.049 4.340 -0.008 0.000 0.267 68 L C 0.180 176.977 176.870 -0.122 0.000 1.009 68 L CA -0.340 54.413 54.840 -0.145 0.000 0.819 68 L CB 2.216 44.110 42.059 -0.275 0.000 1.323 68 L HN 0.612 nan 8.230 nan 0.000 0.425 69 G N 0.508 109.305 108.800 -0.005 0.000 2.660 69 G HA2 0.623 4.578 3.960 -0.008 0.000 0.294 69 G HA3 0.623 4.578 3.960 -0.008 0.000 0.294 69 G C -1.379 173.733 174.900 0.354 0.000 1.369 69 G CA -0.860 44.269 45.100 0.048 0.000 0.912 69 G HN 0.379 nan 8.290 nan 0.000 0.479 70 R N 0.080 120.771 120.500 0.319 0.000 2.441 70 R HA 0.524 4.860 4.340 -0.008 0.000 0.284 70 R C 0.660 177.184 176.300 0.374 0.000 1.070 70 R CA -0.296 55.997 56.100 0.320 0.000 1.047 70 R CB 1.187 31.643 30.300 0.260 0.000 1.016 70 R HN 0.681 nan 8.270 nan 0.000 0.477 71 T N -2.614 112.064 114.554 0.206 0.000 2.889 71 T HA 0.170 4.516 4.350 -0.008 0.000 0.278 71 T C 1.266 175.909 174.700 -0.095 0.000 0.995 71 T CA -0.503 61.595 62.100 -0.004 0.000 0.966 71 T CB 1.485 70.301 68.868 -0.086 0.000 1.237 71 T HN 0.627 nan 8.240 nan 0.000 0.591 72 T N -2.347 112.069 114.554 -0.229 0.000 3.107 72 T HA 0.189 4.534 4.350 -0.008 0.000 0.249 72 T C 0.739 175.549 174.700 0.183 0.000 1.096 72 T CA -0.374 61.622 62.100 -0.173 0.000 1.012 72 T CB -1.007 67.718 68.868 -0.238 0.000 0.977 72 T HN 0.605 nan 8.240 nan 0.000 0.527 73 c N 4.316 123.032 118.600 0.194 0.000 2.499 73 c HA 0.541 5.106 4.570 -0.008 0.000 0.386 73 c C 1.387 175.622 174.090 0.243 0.000 1.293 73 c CA -0.961 55.473 56.329 0.176 0.000 1.884 73 c CB -0.317 42.242 42.510 0.082 0.000 2.509 73 c HN 0.666 nan 8.230 nan 0.000 0.566 74 T N 1.272 115.841 114.554 0.026 0.000 2.898 74 T HA 0.144 4.489 4.350 -0.008 0.000 0.301 74 T C 0.869 175.503 174.700 -0.109 0.000 1.049 74 T CA -0.428 61.511 62.100 -0.269 0.000 1.095 74 T CB 0.736 69.402 68.868 -0.337 0.000 0.976 74 T HN 0.688 nan 8.240 nan 0.000 0.539 75 K N 0.472 120.809 120.400 -0.106 0.000 2.362 75 K HA -0.060 4.256 4.320 -0.008 0.000 0.200 75 K C 2.246 178.793 176.600 -0.088 0.000 1.046 75 K CA 1.015 57.270 56.287 -0.054 0.000 0.952 75 K CB -0.338 32.151 32.500 -0.019 0.000 0.753 75 K HN 0.654 nan 8.250 nan 0.000 0.466 76 T N 0.794 115.285 114.554 -0.105 0.000 2.867 76 T HA -0.125 4.221 4.350 -0.008 0.000 0.268 76 T C 0.508 175.159 174.700 -0.081 0.000 1.057 76 T CA 0.473 62.520 62.100 -0.088 0.000 1.136 76 T CB -0.103 68.712 68.868 -0.090 0.000 0.874 76 T HN 0.144 nan 8.240 nan 0.000 0.466 77 Q N 2.222 121.970 119.800 -0.086 0.000 2.955 77 Q HA -0.062 4.274 4.340 -0.008 0.000 0.361 77 Q C -1.443 174.505 176.000 -0.087 0.000 1.060 77 Q CA -0.513 55.242 55.803 -0.081 0.000 1.177 77 Q CB 0.562 29.246 28.738 -0.091 0.000 0.991 77 Q HN 0.243 nan 8.270 nan 0.000 0.414 78 P HA -0.110 nan 4.420 nan 0.000 0.229 78 P C -0.440 176.816 177.300 -0.074 0.000 1.160 78 P CA 0.817 63.877 63.100 -0.066 0.000 0.777 78 P CB 0.414 32.084 31.700 -0.049 0.000 0.814 79 N N 0.219 118.874 118.700 -0.076 0.000 2.621 79 N HA 0.213 4.948 4.740 -0.008 0.000 0.237 79 N C 0.101 175.550 175.510 -0.102 0.000 0.997 79 N CA -0.369 52.635 53.050 -0.076 0.000 0.918 79 N CB 0.228 38.682 38.487 -0.053 0.000 1.122 79 N HN -0.269 nan 8.380 nan 0.000 0.510 80 L N 2.396 123.537 121.223 -0.137 0.000 2.653 80 L HA 0.264 4.600 4.340 -0.008 0.000 0.231 80 L C 0.813 177.622 176.870 -0.102 0.000 1.153 80 L CA 0.431 55.152 54.840 -0.198 0.000 0.933 80 L CB -0.003 41.826 42.059 -0.384 0.000 1.175 80 L HN 0.560 nan 8.230 nan 0.000 0.473 81 D N -0.203 120.155 120.400 -0.070 0.000 2.312 81 D HA -0.050 4.586 4.640 -0.008 0.000 0.211 81 D C 0.703 176.979 176.300 -0.040 0.000 0.964 81 D CA 0.867 54.841 54.000 -0.045 0.000 0.877 81 D CB 0.133 40.910 40.800 -0.038 0.000 0.924 81 D HN 0.066 nan 8.370 nan 0.000 0.515 82 N N -0.121 118.551 118.700 -0.047 0.000 2.700 82 N HA 0.077 4.813 4.740 -0.008 0.000 0.242 82 N C -1.960 173.510 175.510 -0.066 0.000 1.541 82 N CA -0.324 52.695 53.050 -0.052 0.000 0.764 82 N CB -0.179 38.283 38.487 -0.041 0.000 1.319 82 N HN -0.183 nan 8.380 nan 0.000 0.518 83 c N 3.342 121.886 118.600 -0.092 0.000 2.301 83 c HA 0.517 5.083 4.570 -0.008 0.000 0.313 83 c C -2.083 171.860 174.090 -0.245 0.000 1.121 83 c CA -1.245 55.019 56.329 -0.109 0.000 1.507 83 c CB 0.777 43.282 42.510 -0.008 0.000 1.975 83 c HN 0.424 nan 8.230 nan 0.000 0.425 84 P HA 0.200 nan 4.420 nan 0.000 0.275 84 P C -0.517 176.612 177.300 -0.284 0.000 1.228 84 P CA 0.013 62.970 63.100 -0.239 0.000 0.786 84 P CB 0.587 32.220 31.700 -0.111 0.000 0.927 85 F N 0.914 120.839 119.950 -0.042 0.000 2.506 85 F HA 0.063 4.587 4.527 -0.006 0.000 0.351 85 F C 2.052 177.811 175.800 -0.068 0.000 1.136 85 F CA 0.144 58.123 58.000 -0.036 0.000 1.298 85 F CB -0.126 38.879 39.000 0.008 0.000 1.145 85 F HN 0.305 nan 8.300 nan 0.000 0.593 86 H N 2.784 121.968 119.070 0.189 0.000 3.038 86 H HA -0.068 4.483 4.556 -0.008 0.000 0.338 86 H C 0.603 175.982 175.328 0.085 0.000 1.041 86 H CA 0.657 56.757 56.048 0.086 0.000 1.394 86 H CB 0.727 30.514 29.762 0.043 0.000 1.357 86 H HN 0.602 nan 8.280 nan 0.000 0.600 87 D N 1.693 122.197 120.400 0.175 0.000 2.354 87 D HA -0.091 4.544 4.640 -0.008 0.000 0.209 87 D C 0.100 176.446 176.300 0.077 0.000 1.015 87 D CA 0.193 54.255 54.000 0.104 0.000 0.867 87 D CB 0.343 41.183 40.800 0.067 0.000 0.933 87 D HN 0.286 nan 8.370 nan 0.000 0.520 88 Q N 1.319 121.175 119.800 0.093 0.000 2.323 88 Q HA 0.168 4.503 4.340 -0.008 0.000 0.257 88 Q C -1.690 174.330 176.000 0.034 0.000 1.022 88 Q CA -1.630 54.191 55.803 0.030 0.000 0.919 88 Q CB 1.635 30.377 28.738 0.005 0.000 1.220 88 Q HN 0.050 nan 8.270 nan 0.000 0.427 89 P HA -0.176 nan 4.420 nan 0.000 0.217 89 P C 0.566 177.963 177.300 0.163 0.000 1.151 89 P CA 1.527 64.658 63.100 0.052 0.000 0.849 89 P CB 0.137 31.840 31.700 0.006 0.000 0.787 90 H N -2.046 117.004 119.070 -0.033 0.000 2.556 90 H HA 0.121 4.672 4.556 -0.008 0.000 0.268 90 H C 1.648 176.922 175.328 -0.091 0.000 0.996 90 H CA 0.029 56.049 56.048 -0.047 0.000 1.157 90 H CB -0.116 29.622 29.762 -0.040 0.000 1.355 90 H HN 0.160 nan 8.280 nan 0.000 0.597 91 L N -0.097 121.112 121.223 -0.022 0.000 2.388 91 L HA 0.014 4.349 4.340 -0.008 0.000 0.209 91 L C 2.403 179.191 176.870 -0.138 0.000 1.061 91 L CA 0.308 54.999 54.840 -0.249 0.000 0.834 91 L CB 0.001 41.672 42.059 -0.646 0.000 1.029 91 L HN 0.055 nan 8.230 nan 0.000 0.473 92 K N 1.365 121.789 120.400 0.040 0.000 2.097 92 K HA -0.116 4.199 4.320 -0.008 0.000 0.206 92 K C 0.305 176.952 176.600 0.079 0.000 1.049 92 K CA 0.772 57.140 56.287 0.135 0.000 0.933 92 K CB 0.127 32.695 32.500 0.113 0.000 0.717 92 K HN 0.042 nan 8.250 nan 0.000 0.442 93 R N 1.435 121.965 120.500 0.050 0.000 3.188 93 R HA -0.157 4.179 4.340 -0.008 0.000 0.247 93 R C -0.708 175.612 176.300 0.032 0.000 0.918 93 R CA 0.528 56.650 56.100 0.037 0.000 0.629 93 R CB -1.536 28.782 30.300 0.030 0.000 1.087 93 R HN 0.282 nan 8.270 nan 0.000 0.462 94 K N 1.078 121.483 120.400 0.008 0.000 2.511 94 K HA 0.164 4.479 4.320 -0.008 0.000 0.280 94 K C -0.034 176.569 176.600 0.005 0.000 1.008 94 K CA 0.877 57.149 56.287 -0.025 0.000 1.050 94 K CB 0.406 32.879 32.500 -0.044 0.000 0.889 94 K HN 0.379 nan 8.250 nan 0.000 0.484 95 A N 4.558 127.374 122.820 -0.007 0.000 2.374 95 A HA 0.542 4.858 4.320 -0.008 0.000 0.317 95 A C -1.472 176.126 177.584 0.024 0.000 1.094 95 A CA -0.762 51.288 52.037 0.022 0.000 0.765 95 A CB 0.738 19.755 19.000 0.028 0.000 1.268 95 A HN 0.715 nan 8.150 nan 0.000 0.438 96 F N 1.685 121.581 119.950 -0.090 0.000 2.427 96 F HA 0.602 5.125 4.527 -0.007 0.000 0.346 96 F C -0.486 175.212 175.800 -0.171 0.000 1.120 96 F CA -0.431 57.497 58.000 -0.120 0.000 1.033 96 F CB 1.161 40.108 39.000 -0.088 0.000 1.126 96 F HN 0.586 nan 8.300 nan 0.000 0.462 97 c N 3.279 121.411 118.600 -0.780 0.000 2.563 97 c HA 0.648 5.213 4.570 -0.008 0.000 0.314 97 c C -0.623 172.877 174.090 -0.985 0.000 1.199 97 c CA -0.758 55.093 56.329 -0.797 0.000 1.564 97 c CB 1.465 43.287 42.510 -1.147 0.000 2.173 97 c HN 0.835 nan 8.230 nan 0.000 0.485 98 S N 1.757 117.084 115.700 -0.622 0.000 2.474 98 S HA 0.718 5.184 4.470 -0.008 0.000 0.321 98 S C -0.967 173.422 174.600 -0.352 0.000 1.080 98 S CA -0.285 57.688 58.200 -0.378 0.000 1.106 98 S CB 0.248 63.423 63.200 -0.042 0.000 0.984 98 S HN 0.477 nan 8.310 nan 0.000 0.464 99 F N 2.033 121.996 119.950 0.021 0.000 2.450 99 F HA 0.539 5.063 4.527 -0.006 0.000 0.332 99 F C 0.504 176.339 175.800 0.058 0.000 1.093 99 F CA -0.907 57.119 58.000 0.044 0.000 1.003 99 F CB 1.256 40.270 39.000 0.023 0.000 1.151 99 F HN 0.397 nan 8.300 nan 0.000 0.474 100 Q N 3.067 123.012 119.800 0.241 0.000 2.327 100 Q HA 0.626 4.961 4.340 -0.008 0.000 0.270 100 Q C -1.759 174.283 176.000 0.070 0.000 1.022 100 Q CA -0.645 55.175 55.803 0.030 0.000 0.773 100 Q CB 1.382 30.108 28.738 -0.021 0.000 1.251 100 Q HN 0.652 nan 8.270 nan 0.000 0.457 101 I N 3.760 124.358 120.570 0.045 0.000 2.378 101 I HA 0.258 4.423 4.170 -0.008 0.000 0.291 101 I C -1.118 175.053 176.117 0.089 0.000 0.992 101 I CA -0.636 60.731 61.300 0.113 0.000 1.154 101 I CB 1.321 39.390 38.000 0.115 0.000 1.315 101 I HN 0.526 nan 8.210 nan 0.000 0.448 102 Y N 6.633 126.888 120.300 -0.074 0.000 2.342 102 Y HA 0.798 5.344 4.550 -0.007 0.000 0.338 102 Y C -0.361 175.443 175.900 -0.160 0.000 0.965 102 Y CA -0.971 57.063 58.100 -0.111 0.000 1.159 102 Y CB 0.964 39.368 38.460 -0.092 0.000 1.157 102 Y HN 0.656 nan 8.280 nan 0.000 0.486 103 A N 5.086 127.517 122.820 -0.648 0.000 2.350 103 A HA 0.767 5.083 4.320 -0.008 0.000 0.324 103 A C -1.627 175.420 177.584 -0.894 0.000 1.118 103 A CA -0.709 50.957 52.037 -0.619 0.000 0.783 103 A CB 1.231 20.066 19.000 -0.276 0.000 1.236 103 A HN 0.553 nan 8.150 nan 0.000 0.457 104 V N 4.315 123.720 119.914 -0.848 0.000 2.276 104 V HA 0.239 4.354 4.120 -0.008 0.000 0.268 104 V C -1.975 173.527 176.094 -0.986 0.000 1.032 104 V CA -0.934 60.708 62.300 -1.097 0.000 0.810 104 V CB 1.016 32.330 31.823 -0.848 0.000 1.060 104 V HN 0.764 nan 8.190 nan 0.000 0.446 105 P HA -0.125 nan 4.420 nan 0.000 0.216 105 P C 1.378 178.552 177.300 -0.211 0.000 1.150 105 P CA 1.440 64.308 63.100 -0.386 0.000 0.837 105 P CB 0.070 31.685 31.700 -0.142 0.000 0.786 106 W N -0.846 120.418 121.300 -0.060 0.000 2.699 106 W HA 0.077 4.733 4.660 -0.008 0.000 0.249 106 W C 1.231 177.726 176.519 -0.040 0.000 1.280 106 W CA 0.316 57.636 57.345 -0.042 0.000 1.345 106 W CB -1.356 28.085 29.460 -0.033 0.000 1.128 106 W HN -0.094 nan 8.180 nan 0.000 0.642 107 Q N 0.683 120.362 119.800 -0.202 0.000 2.247 107 Q HA 0.208 4.544 4.340 -0.008 0.000 0.211 107 Q C 1.657 177.575 176.000 -0.136 0.000 0.861 107 Q CA 0.696 56.428 55.803 -0.117 0.000 0.949 107 Q CB 0.529 29.183 28.738 -0.141 0.000 1.115 107 Q HN 0.488 nan 8.270 nan 0.000 0.507 108 G N 2.170 110.870 108.800 -0.168 0.000 2.179 108 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.257 108 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.257 108 G C 0.371 175.163 174.900 -0.179 0.000 1.010 108 G CA 0.938 45.951 45.100 -0.144 0.000 0.736 108 G HN 0.426 nan 8.290 nan 0.000 0.513 109 T N -2.692 111.712 114.554 -0.251 0.000 2.925 109 T HA 0.780 5.126 4.350 -0.008 0.000 0.285 109 T C -0.221 174.270 174.700 -0.349 0.000 1.021 109 T CA -0.245 61.707 62.100 -0.246 0.000 1.042 109 T CB 2.515 71.266 68.868 -0.194 0.000 1.037 109 T HN 0.961 nan 8.240 nan 0.000 0.481 110 M N 2.797 122.176 119.600 -0.368 0.000 2.284 110 M HA 0.463 4.938 4.480 -0.008 0.000 0.281 110 M C -1.464 174.513 176.300 -0.539 0.000 1.083 110 M CA -0.272 54.685 55.300 -0.571 0.000 0.965 110 M CB 2.077 34.174 32.600 -0.839 0.000 1.717 110 M HN 1.121 nan 8.290 nan 0.000 0.479 111 T N 1.442 115.828 114.554 -0.280 0.000 2.896 111 T HA 0.654 5.000 4.350 -0.008 0.000 0.297 111 T C -1.408 173.451 174.700 0.265 0.000 1.108 111 T CA -0.918 61.237 62.100 0.091 0.000 1.004 111 T CB 1.834 70.780 68.868 0.131 0.000 1.159 111 T HN 0.619 nan 8.240 nan 0.000 0.499 112 L N 2.302 123.778 121.223 0.423 0.000 2.259 112 L HA 0.536 4.871 4.340 -0.008 0.000 0.288 112 L C 1.096 178.083 176.870 0.194 0.000 1.051 112 L CA 0.343 55.394 54.840 0.352 0.000 0.824 112 L CB 0.759 42.955 42.059 0.228 0.000 1.206 112 L HN 0.879 nan 8.230 nan 0.000 0.429 113 S N 3.289 119.083 115.700 0.157 0.000 2.436 113 S HA 0.108 4.573 4.470 -0.008 0.000 0.228 113 S C 0.408 175.070 174.600 0.104 0.000 1.014 113 S CA 0.606 58.866 58.200 0.100 0.000 0.950 113 S CB -0.034 63.199 63.200 0.056 0.000 0.784 113 S HN 0.589 nan 8.310 nan 0.000 0.504 114 K N 0.298 120.781 120.400 0.139 0.000 2.557 114 K HA 0.388 4.704 4.320 -0.008 0.000 0.257 114 K C -1.864 174.860 176.600 0.208 0.000 0.933 114 K CA -0.174 56.201 56.287 0.145 0.000 0.820 114 K CB 1.956 34.537 32.500 0.134 0.000 1.330 114 K HN -0.058 nan 8.250 nan 0.000 0.432 115 S N 2.102 117.920 115.700 0.196 0.000 2.737 115 S HA 0.382 4.847 4.470 -0.008 0.000 0.269 115 S C -1.560 173.127 174.600 0.145 0.000 1.150 115 S CA -0.463 57.895 58.200 0.264 0.000 1.077 115 S CB 0.808 64.232 63.200 0.374 0.000 1.075 115 S HN 0.556 nan 8.310 nan 0.000 0.476 116 T N 1.732 116.316 114.554 0.049 0.000 2.815 116 T HA 0.717 5.063 4.350 -0.008 0.000 0.289 116 T C -0.358 174.339 174.700 -0.006 0.000 1.000 116 T CA -0.569 61.556 62.100 0.042 0.000 0.958 116 T CB 0.218 69.116 68.868 0.050 0.000 0.944 116 T HN 0.503 nan 8.240 nan 0.000 0.442 117 c N 4.168 122.800 118.600 0.053 0.000 2.563 117 c HA 0.896 5.461 4.570 -0.008 0.000 0.314 117 c C -0.327 173.817 174.090 0.091 0.000 1.199 117 c CA -0.669 55.695 56.329 0.058 0.000 1.564 117 c CB 1.463 44.078 42.510 0.175 0.000 2.173 117 c HN 1.132 nan 8.230 nan 0.000 0.485 118 Q N 0.768 120.627 119.800 0.097 0.000 2.590 118 Q HA 0.400 4.736 4.340 -0.008 0.000 0.295 118 Q C -1.702 174.348 176.000 0.083 0.000 0.973 118 Q CA -0.714 55.138 55.803 0.082 0.000 0.768 118 Q CB 0.958 29.733 28.738 0.062 0.000 1.479 118 Q HN 0.600 nan 8.270 nan 0.000 0.419 119 D N 0.897 121.328 120.400 0.053 0.000 2.629 119 D HA 0.156 4.792 4.640 -0.008 0.000 0.228 119 D C -0.146 176.180 176.300 0.044 0.000 1.127 119 D CA 0.973 54.997 54.000 0.039 0.000 0.855 119 D CB 0.736 41.544 40.800 0.013 0.000 1.180 119 D HN 0.621 nan 8.370 nan 0.000 0.484 120 A N 0.000 122.850 122.820 0.050 0.000 2.254 120 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 120 A CA 0.000 52.068 52.037 0.052 0.000 0.836 120 A CB 0.000 19.053 19.000 0.088 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486