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 3leq_1_A DATA FIRST_RESID 9 DATA SEQUENCE HSQLDQLLTG LVDRVAEVDH AVVLSEDGLV VSKSTGFLRD DAERLAATAS DATA SEQUENCE GLXSLXXXXX XXXXXXXXRQ ALIEXGKGYL ILTAAGPGAH LVVLTRQGAD DATA SEQUENCE VGVVAYQXNX LVKKI 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.335 175.328 0.012 0.000 0.993 9 H CA 0.000 56.056 56.048 0.014 0.000 1.023 9 H CB 0.000 29.772 29.762 0.017 0.000 1.292 10 S N 0.959 116.736 115.700 0.129 0.000 2.624 10 S HA 0.287 4.757 4.470 0.000 0.000 0.263 10 S C 1.597 176.238 174.600 0.067 0.000 1.287 10 S CA 0.278 58.522 58.200 0.073 0.000 0.990 10 S CB 1.367 64.599 63.200 0.053 0.000 0.950 10 S HN 0.797 nan 8.310 nan 0.000 0.561 11 Q N 0.349 120.174 119.800 0.042 0.000 2.135 11 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 11 Q C 2.063 178.079 176.000 0.026 0.000 0.981 11 Q CA 1.845 57.666 55.803 0.030 0.000 0.856 11 Q CB -1.148 27.601 28.738 0.019 0.000 0.902 11 Q HN 0.771 nan 8.270 nan 0.000 0.425 12 L N 0.143 121.383 121.223 0.029 0.000 2.046 12 L HA -0.193 4.147 4.340 0.000 0.000 0.208 12 L C 1.892 178.783 176.870 0.034 0.000 1.077 12 L CA 1.820 56.676 54.840 0.027 0.000 0.747 12 L CB -0.353 41.723 42.059 0.028 0.000 0.896 12 L HN 0.470 nan 8.230 nan 0.000 0.432 13 D N -0.438 119.994 120.400 0.053 0.000 2.123 13 D HA -0.237 4.403 4.640 0.000 0.000 0.196 13 D C 2.202 178.513 176.300 0.017 0.000 0.992 13 D CA 1.251 55.287 54.000 0.060 0.000 0.833 13 D CB -0.133 40.740 40.800 0.121 0.000 0.954 13 D HN 0.466 nan 8.370 nan 0.000 0.455 14 Q N -0.023 119.785 119.800 0.013 0.000 2.079 14 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 14 Q C 2.595 178.589 176.000 -0.010 0.000 0.974 14 Q CA 0.505 56.301 55.803 -0.011 0.000 0.840 14 Q CB -0.048 28.691 28.738 0.002 0.000 0.898 14 Q HN 0.311 nan 8.270 nan 0.000 0.430 15 L N 0.117 121.340 121.223 -0.001 0.000 2.012 15 L HA -0.249 4.091 4.340 0.000 0.000 0.210 15 L C 2.220 179.086 176.870 -0.008 0.000 1.073 15 L CA 0.878 55.714 54.840 -0.006 0.000 0.748 15 L CB -0.352 41.705 42.059 -0.005 0.000 0.891 15 L HN 0.248 nan 8.230 nan 0.000 0.431 16 L N -0.796 120.429 121.223 0.003 0.000 2.056 16 L HA -0.170 4.170 4.340 0.000 0.000 0.207 16 L C 2.592 179.460 176.870 -0.003 0.000 1.078 16 L CA 1.888 56.732 54.840 0.007 0.000 0.749 16 L CB -1.014 41.065 42.059 0.033 0.000 0.901 16 L HN 0.200 nan 8.230 nan 0.000 0.433 17 T N -1.059 113.490 114.554 -0.009 0.000 2.788 17 T HA -0.116 4.234 4.350 0.000 0.000 0.268 17 T C 1.863 176.546 174.700 -0.028 0.000 1.044 17 T CA 1.186 63.273 62.100 -0.023 0.000 1.139 17 T CB -0.715 68.122 68.868 -0.051 0.000 0.867 17 T HN 0.511 nan 8.240 nan 0.000 0.454 18 G N 1.613 110.398 108.800 -0.025 0.000 2.421 18 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 18 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 18 G C 1.520 176.405 174.900 -0.024 0.000 1.171 18 G CA 0.835 45.921 45.100 -0.023 0.000 0.775 18 G HN 0.431 nan 8.290 nan 0.000 0.543 19 L N 0.825 122.033 121.223 -0.026 0.000 2.012 19 L HA -0.077 4.263 4.340 0.000 0.000 0.210 19 L C 2.893 179.740 176.870 -0.039 0.000 1.073 19 L CA 1.680 56.502 54.840 -0.031 0.000 0.748 19 L CB -0.572 41.468 42.059 -0.032 0.000 0.891 19 L HN 0.081 nan 8.230 nan 0.000 0.431 20 V N -0.175 119.711 119.914 -0.047 0.000 2.343 20 V HA -0.280 3.840 4.120 0.000 0.000 0.247 20 V C 2.248 178.306 176.094 -0.059 0.000 1.051 20 V CA 1.973 64.231 62.300 -0.069 0.000 1.036 20 V CB -0.804 30.971 31.823 -0.079 0.000 0.654 20 V HN 0.472 nan 8.190 nan 0.000 0.451 21 D N -0.214 120.161 120.400 -0.042 0.000 2.117 21 D HA -0.099 4.541 4.640 0.000 0.000 0.198 21 D C 2.475 178.759 176.300 -0.028 0.000 0.982 21 D CA 1.173 55.153 54.000 -0.033 0.000 0.828 21 D CB -0.178 40.606 40.800 -0.027 0.000 0.967 21 D HN 0.361 nan 8.370 nan 0.000 0.464 22 R N -0.261 120.225 120.500 -0.024 0.000 2.119 22 R HA 0.087 4.427 4.340 0.000 0.000 0.222 22 R C 0.233 176.524 176.300 -0.015 0.000 1.088 22 R CA 0.373 56.464 56.100 -0.015 0.000 0.984 22 R CB 0.325 30.620 30.300 -0.008 0.000 0.884 22 R HN 0.006 nan 8.270 nan 0.000 0.447 23 V N 1.582 121.482 119.914 -0.023 0.000 2.304 23 V HA 0.194 4.314 4.120 0.000 0.000 0.269 23 V C 1.052 177.126 176.094 -0.034 0.000 1.036 23 V CA -0.256 62.031 62.300 -0.021 0.000 0.840 23 V CB 0.898 32.710 31.823 -0.019 0.000 1.036 23 V HN 0.252 nan 8.190 nan 0.000 0.466 24 A N 3.579 126.383 122.820 -0.027 0.000 1.958 24 A HA -0.202 4.118 4.320 0.000 0.000 0.221 24 A C 1.972 179.534 177.584 -0.038 0.000 1.178 24 A CA 2.022 54.040 52.037 -0.032 0.000 0.642 24 A CB -0.229 18.759 19.000 -0.021 0.000 0.816 24 A HN 0.792 nan 8.150 nan 0.000 0.453 25 E N -0.964 119.217 120.200 -0.030 0.000 2.274 25 E HA 0.065 4.416 4.350 0.000 0.000 0.194 25 E C 0.024 176.597 176.600 -0.044 0.000 0.996 25 E CA 0.416 56.800 56.400 -0.026 0.000 0.840 25 E CB 0.017 29.706 29.700 -0.018 0.000 0.772 25 E HN 0.331 nan 8.360 nan 0.000 0.491 26 V N 1.764 121.639 119.914 -0.066 0.000 2.370 26 V HA 0.069 4.189 4.120 0.000 0.000 0.279 26 V C 0.259 176.250 176.094 -0.172 0.000 1.029 26 V CA -0.278 61.964 62.300 -0.097 0.000 0.870 26 V CB 1.625 33.401 31.823 -0.080 0.000 0.984 26 V HN 0.022 nan 8.190 nan 0.000 0.451 27 D N 1.285 121.528 120.400 -0.262 0.000 2.259 27 D HA 0.124 4.764 4.640 0.000 0.000 0.216 27 D C 0.468 176.244 176.300 -0.873 0.000 0.961 27 D CA 1.192 54.875 54.000 -0.527 0.000 0.878 27 D CB 0.318 40.790 40.800 -0.547 0.000 1.009 27 D HN 0.621 nan 8.370 nan 0.000 0.490 28 H N -1.318 117.549 119.070 -0.338 0.000 3.016 28 H HA 0.727 5.283 4.556 0.000 0.000 0.362 28 H C -0.996 174.098 175.328 -0.390 0.000 1.233 28 H CA -1.003 54.679 56.048 -0.611 0.000 1.124 28 H CB 1.997 30.820 29.762 -1.566 0.000 1.850 28 H HN -0.035 nan 8.280 nan 0.000 0.549 29 A N 1.223 123.954 122.820 -0.149 0.000 2.520 29 A HA 0.661 4.981 4.320 0.000 0.000 0.298 29 A C -0.787 176.877 177.584 0.133 0.000 1.051 29 A CA -0.487 51.550 52.037 -0.000 0.000 0.690 29 A CB 1.539 20.538 19.000 -0.002 0.000 1.281 29 A HN 0.544 nan 8.150 nan 0.000 0.402 30 V N -0.963 119.045 119.914 0.157 0.000 3.078 30 V HA 0.923 5.044 4.120 0.000 0.000 0.311 30 V C -0.944 175.218 176.094 0.113 0.000 1.138 30 V CA -0.859 61.545 62.300 0.173 0.000 1.007 30 V CB 1.594 33.549 31.823 0.220 0.000 1.045 30 V HN 0.878 nan 8.190 nan 0.000 0.432 31 V N 3.536 123.507 119.914 0.095 0.000 2.448 31 V HA 0.560 4.680 4.120 0.000 0.000 0.295 31 V C -0.280 175.860 176.094 0.077 0.000 1.025 31 V CA -0.368 61.979 62.300 0.078 0.000 0.859 31 V CB 1.346 33.201 31.823 0.054 0.000 0.988 31 V HN 0.797 nan 8.190 nan 0.000 0.431 32 L N 4.030 125.308 121.223 0.091 0.000 2.334 32 L HA 0.638 4.978 4.340 0.000 0.000 0.276 32 L C 0.680 177.604 176.870 0.089 0.000 1.014 32 L CA -0.412 54.477 54.840 0.082 0.000 0.815 32 L CB 2.168 44.277 42.059 0.083 0.000 1.268 32 L HN 0.762 nan 8.230 nan 0.000 0.428 33 S N 0.377 116.116 115.700 0.064 0.000 2.634 33 S HA 0.264 4.734 4.470 0.000 0.000 0.261 33 S C 1.228 175.877 174.600 0.082 0.000 1.271 33 S CA 0.138 58.374 58.200 0.059 0.000 0.985 33 S CB 1.223 64.445 63.200 0.037 0.000 0.968 33 S HN 0.737 nan 8.310 nan 0.000 0.568 34 E N 0.131 120.377 120.200 0.076 0.000 2.130 34 E HA -0.125 4.225 4.350 0.000 0.000 0.196 34 E C 1.779 178.410 176.600 0.053 0.000 0.998 34 E CA 2.270 58.719 56.400 0.082 0.000 0.806 34 E CB -2.145 27.591 29.700 0.060 0.000 0.738 34 E HN 0.996 nan 8.360 nan 0.000 0.459 35 D N -1.689 118.733 120.400 0.036 0.000 2.363 35 D HA 0.338 4.978 4.640 0.000 0.000 0.220 35 D C 1.792 178.103 176.300 0.018 0.000 0.994 35 D CA 1.344 55.357 54.000 0.023 0.000 0.890 35 D CB -0.375 40.435 40.800 0.016 0.000 0.906 35 D HN 1.327 nan 8.370 nan 0.000 0.530 36 G N -0.861 107.954 108.800 0.025 0.000 2.179 36 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 36 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 36 G C 0.406 175.316 174.900 0.017 0.000 0.990 36 G CA 0.067 45.178 45.100 0.018 0.000 0.646 36 G HN 0.640 nan 8.290 nan 0.000 0.517 37 L N 1.582 122.816 121.223 0.018 0.000 2.490 37 L HA 0.327 4.667 4.340 0.000 0.000 0.274 37 L C 1.098 177.980 176.870 0.020 0.000 1.201 37 L CA -0.383 54.465 54.840 0.013 0.000 0.869 37 L CB 1.074 43.141 42.059 0.013 0.000 1.123 37 L HN 0.013 nan 8.230 nan 0.000 0.484 38 V N 5.867 125.788 119.914 0.012 0.000 2.421 38 V HA -0.034 4.086 4.120 0.000 0.000 0.271 38 V C 1.011 177.120 176.094 0.025 0.000 1.031 38 V CA -0.018 62.294 62.300 0.021 0.000 1.032 38 V CB 1.100 32.924 31.823 0.002 0.000 1.009 38 V HN 0.656 nan 8.190 nan 0.000 0.477 39 V N 3.509 123.444 119.914 0.035 0.000 2.878 39 V HA 0.103 4.224 4.120 0.000 0.000 0.250 39 V C 0.909 177.027 176.094 0.040 0.000 1.075 39 V CA 1.311 63.630 62.300 0.032 0.000 1.096 39 V CB 0.640 32.482 31.823 0.032 0.000 0.724 39 V HN 0.844 nan 8.190 nan 0.000 0.467 40 S N -0.231 115.500 115.700 0.053 0.000 2.543 40 S HA 0.586 5.056 4.470 0.000 0.000 0.274 40 S C -1.560 173.094 174.600 0.091 0.000 1.149 40 S CA -0.871 57.369 58.200 0.067 0.000 0.866 40 S CB 1.627 64.863 63.200 0.059 0.000 1.111 40 S HN 0.527 nan 8.310 nan 0.000 0.457 41 K N 0.571 121.038 120.400 0.112 0.000 2.536 41 K HA 0.641 4.961 4.320 0.000 0.000 0.269 41 K C -0.764 175.931 176.600 0.158 0.000 0.965 41 K CA -0.848 55.541 56.287 0.170 0.000 0.860 41 K CB 1.373 33.991 32.500 0.196 0.000 1.423 41 K HN 0.610 nan 8.250 nan 0.000 0.438 42 S N 0.196 116.004 115.700 0.181 0.000 2.549 42 S HA -0.055 4.415 4.470 0.000 0.000 0.286 42 S C 1.269 175.956 174.600 0.146 0.000 1.314 42 S CA 0.154 58.426 58.200 0.120 0.000 1.062 42 S CB 0.683 63.930 63.200 0.078 0.000 0.865 42 S HN 0.781 nan 8.310 nan 0.000 0.498 43 T N -0.639 113.945 114.554 0.050 0.000 2.962 43 T HA 0.053 4.403 4.350 0.000 0.000 0.270 43 T C 1.423 176.174 174.700 0.085 0.000 1.088 43 T CA 0.780 62.895 62.100 0.025 0.000 1.127 43 T CB -0.684 68.064 68.868 -0.200 0.000 0.883 43 T HN 0.831 nan 8.240 nan 0.000 0.493 44 G N -0.106 108.763 108.800 0.114 0.000 3.314 44 G HA2 0.311 4.271 3.960 0.000 0.000 0.238 44 G HA3 0.311 4.271 3.960 0.000 0.000 0.238 44 G C -0.239 174.814 174.900 0.254 0.000 1.184 44 G CA -0.698 44.490 45.100 0.146 0.000 0.806 44 G HN 0.601 nan 8.290 nan 0.000 0.536 45 F N 1.805 121.782 119.950 0.044 0.000 2.308 45 F HA 0.488 5.015 4.527 0.000 0.000 0.370 45 F C 0.348 176.116 175.800 -0.053 0.000 1.100 45 F CA -1.324 56.647 58.000 -0.048 0.000 1.108 45 F CB 0.723 39.705 39.000 -0.031 0.000 1.293 45 F HN -0.236 nan 8.300 nan 0.000 0.478 46 L N 5.582 126.771 121.223 -0.056 0.000 2.499 46 L HA 0.018 4.358 4.340 0.000 0.000 0.281 46 L C 1.929 178.625 176.870 -0.291 0.000 1.234 46 L CA 0.107 54.867 54.840 -0.133 0.000 0.839 46 L CB 0.369 42.374 42.059 -0.089 0.000 1.104 46 L HN 0.681 nan 8.230 nan 0.000 0.500 47 R N 1.882 122.273 120.500 -0.183 0.000 2.091 47 R HA -0.197 4.143 4.340 0.000 0.000 0.238 47 R C 1.870 178.039 176.300 -0.218 0.000 1.136 47 R CA 2.133 58.120 56.100 -0.189 0.000 0.959 47 R CB -0.597 29.641 30.300 -0.103 0.000 0.856 47 R HN 0.967 nan 8.270 nan 0.000 0.437 48 D N 0.643 120.937 120.400 -0.177 0.000 2.117 48 D HA -0.174 4.466 4.640 0.000 0.000 0.197 48 D C 1.579 177.749 176.300 -0.216 0.000 0.987 48 D CA 1.501 55.409 54.000 -0.154 0.000 0.829 48 D CB -0.310 40.430 40.800 -0.099 0.000 0.961 48 D HN 0.329 nan 8.370 nan 0.000 0.460 49 D N -0.151 120.053 120.400 -0.327 0.000 2.123 49 D HA 0.054 4.694 4.640 0.000 0.000 0.200 49 D C 2.639 178.516 176.300 -0.705 0.000 0.976 49 D CA 1.263 55.016 54.000 -0.410 0.000 0.831 49 D CB -0.219 40.355 40.800 -0.377 0.000 0.974 49 D HN 0.452 nan 8.370 nan 0.000 0.469 50 A N 1.494 123.650 122.820 -1.108 0.000 1.877 50 A HA -0.198 4.122 4.320 0.000 0.000 0.216 50 A C 2.059 179.454 177.584 -0.314 0.000 1.186 50 A CA 1.343 52.822 52.037 -0.931 0.000 0.620 50 A CB -0.535 18.040 19.000 -0.710 0.000 0.822 50 A HN 0.163 nan 8.150 nan 0.000 0.443 51 E N -0.927 119.128 120.200 -0.242 0.000 2.150 51 E HA -0.169 4.181 4.350 0.000 0.000 0.193 51 E C 2.257 178.806 176.600 -0.085 0.000 0.985 51 E CA 0.842 57.169 56.400 -0.122 0.000 0.814 51 E CB -0.133 29.506 29.700 -0.102 0.000 0.752 51 E HN 0.571 nan 8.360 nan 0.000 0.466 52 R N 0.658 121.097 120.500 -0.102 0.000 2.081 52 R HA -0.152 4.188 4.340 0.000 0.000 0.235 52 R C 2.360 178.658 176.300 -0.003 0.000 1.131 52 R CA 0.881 56.953 56.100 -0.047 0.000 0.960 52 R CB -0.170 30.104 30.300 -0.045 0.000 0.856 52 R HN 0.117 nan 8.270 nan 0.000 0.436 53 L N 0.570 121.806 121.223 0.022 0.000 2.083 53 L HA -0.050 4.290 4.340 0.000 0.000 0.209 53 L C 2.156 179.062 176.870 0.059 0.000 1.083 53 L CA 2.086 56.985 54.840 0.098 0.000 0.752 53 L CB -0.684 41.524 42.059 0.248 0.000 0.899 53 L HN 0.226 nan 8.230 nan 0.000 0.433 54 A N -0.632 122.203 122.820 0.025 0.000 1.933 54 A HA -0.066 4.254 4.320 0.000 0.000 0.218 54 A C 2.441 180.028 177.584 0.005 0.000 1.175 54 A CA 1.662 53.709 52.037 0.017 0.000 0.628 54 A CB -1.050 17.950 19.000 -0.001 0.000 0.814 54 A HN 0.548 nan 8.150 nan 0.000 0.444 55 A N -0.972 121.846 122.820 -0.003 0.000 1.930 55 A HA -0.055 4.265 4.320 0.000 0.000 0.217 55 A C 2.291 179.874 177.584 -0.001 0.000 1.175 55 A CA 2.203 54.236 52.037 -0.006 0.000 0.627 55 A CB -1.173 17.820 19.000 -0.011 0.000 0.815 55 A HN 0.424 nan 8.150 nan 0.000 0.443 56 T N 0.328 114.887 114.554 0.009 0.000 2.746 56 T HA -0.005 4.345 4.350 0.000 0.000 0.267 56 T C 2.224 176.927 174.700 0.005 0.000 1.039 56 T CA 1.547 63.654 62.100 0.012 0.000 1.142 56 T CB -0.418 68.466 68.868 0.027 0.000 0.866 56 T HN 0.578 nan 8.240 nan 0.000 0.444 57 A N 1.351 124.176 122.820 0.008 0.000 1.898 57 A HA -0.067 4.253 4.320 0.000 0.000 0.216 57 A C 2.573 180.135 177.584 -0.038 0.000 1.181 57 A CA 2.038 54.069 52.037 -0.011 0.000 0.620 57 A CB -0.943 18.058 19.000 0.001 0.000 0.819 57 A HN 0.509 nan 8.150 nan 0.000 0.442 58 S N -0.300 115.384 115.700 -0.025 0.000 2.402 58 S HA 0.019 4.489 4.470 0.000 0.000 0.229 58 S C 2.024 176.608 174.600 -0.027 0.000 1.021 58 S CA 1.648 59.829 58.200 -0.030 0.000 0.974 58 S CB -0.708 62.482 63.200 -0.016 0.000 0.800 58 S HN 0.626 nan 8.310 nan 0.000 0.484 59 G N 1.501 110.290 108.800 -0.018 0.000 2.408 59 G HA2 0.102 4.062 3.960 0.000 0.000 0.217 59 G HA3 0.102 4.062 3.960 0.000 0.000 0.217 59 G C 0.786 175.675 174.900 -0.018 0.000 1.150 59 G CA 0.315 45.406 45.100 -0.014 0.000 0.776 59 G HN 0.494 nan 8.290 nan 0.000 0.542 78 Q N 0.874 120.728 119.800 0.090 0.000 2.522 78 Q HA 0.741 5.081 4.340 0.000 0.000 0.285 78 Q C -1.895 174.134 176.000 0.048 0.000 0.982 78 Q CA -0.869 54.980 55.803 0.077 0.000 0.805 78 Q CB 2.840 31.610 28.738 0.053 0.000 1.457 78 Q HN 0.686 nan 8.270 nan 0.000 0.394 79 A N 1.336 124.183 122.820 0.044 0.000 2.574 79 A HA 0.844 5.164 4.320 0.000 0.000 0.297 79 A C -2.030 175.584 177.584 0.049 0.000 1.062 79 A CA -0.524 51.535 52.037 0.036 0.000 0.686 79 A CB 1.625 20.637 19.000 0.019 0.000 1.285 79 A HN 0.574 nan 8.150 nan 0.000 0.403 80 L N 2.932 124.192 121.223 0.061 0.000 2.439 80 L HA 0.703 5.043 4.340 0.000 0.000 0.270 80 L C -1.844 175.097 176.870 0.117 0.000 0.972 80 L CA -0.748 54.151 54.840 0.099 0.000 0.836 80 L CB 1.327 43.440 42.059 0.090 0.000 1.255 80 L HN 0.601 nan 8.230 nan 0.000 0.404 81 I N 4.255 124.907 120.570 0.138 0.000 2.447 81 I HA 0.437 4.607 4.170 0.000 0.000 0.287 81 I C -0.074 176.083 176.117 0.066 0.000 1.023 81 I CA -0.289 61.060 61.300 0.083 0.000 1.083 81 I CB 1.609 39.636 38.000 0.044 0.000 1.245 81 I HN 0.731 nan 8.210 nan 0.000 0.434 85 K N 0.254 120.617 120.400 -0.061 0.000 2.044 85 K HA 0.436 4.756 4.320 0.000 0.000 0.210 85 K C 2.032 178.606 176.600 -0.043 0.000 1.049 85 K CA 2.550 58.815 56.287 -0.036 0.000 0.927 85 K CB -0.799 31.691 32.500 -0.016 0.000 0.713 85 K HN 2.198 nan 8.250 nan 0.000 0.443 86 G N -3.023 105.720 108.800 -0.095 0.000 2.373 86 G HA2 0.366 4.326 3.960 0.000 0.000 0.250 86 G HA3 0.366 4.326 3.960 0.000 0.000 0.250 86 G C -1.415 173.375 174.900 -0.184 0.000 1.304 86 G CA -0.344 44.712 45.100 -0.074 0.000 0.948 86 G HN 0.480 nan 8.290 nan 0.000 0.474 87 Y N -0.588 119.712 120.300 0.000 0.000 2.468 87 Y HA 0.739 5.289 4.550 -0.000 0.000 0.342 87 Y C 0.325 176.231 175.900 0.009 0.000 1.021 87 Y CA -0.751 57.352 58.100 0.005 0.000 1.079 87 Y CB 2.326 40.788 38.460 0.003 0.000 1.226 87 Y HN 0.540 nan 8.280 nan 0.000 0.460 88 L N 4.675 126.002 121.223 0.173 0.000 2.287 88 L HA 0.671 5.011 4.340 0.000 0.000 0.287 88 L C -1.446 175.498 176.870 0.122 0.000 1.022 88 L CA -0.352 54.560 54.840 0.120 0.000 0.814 88 L CB 0.438 42.546 42.059 0.081 0.000 1.217 88 L HN 0.592 nan 8.230 nan 0.000 0.420 89 I N 5.931 126.555 120.570 0.090 0.000 2.545 89 I HA 0.440 4.611 4.170 0.000 0.000 0.292 89 I C -0.996 175.155 176.117 0.057 0.000 1.040 89 I CA -0.588 60.751 61.300 0.065 0.000 1.068 89 I CB 2.200 40.218 38.000 0.029 0.000 1.251 89 I HN 0.526 nan 8.210 nan 0.000 0.424 90 L N 5.131 126.389 121.223 0.058 0.000 2.386 90 L HA 0.757 5.097 4.340 0.000 0.000 0.271 90 L C -0.816 176.115 176.870 0.102 0.000 0.993 90 L CA 0.114 54.999 54.840 0.076 0.000 0.819 90 L CB 2.227 44.312 42.059 0.044 0.000 1.294 90 L HN 0.693 nan 8.230 nan 0.000 0.414 91 T N 2.957 117.592 114.554 0.136 0.000 2.883 91 T HA 0.729 5.079 4.350 0.000 0.000 0.301 91 T C -0.696 174.073 174.700 0.114 0.000 1.158 91 T CA -0.035 62.139 62.100 0.123 0.000 1.007 91 T CB 1.537 70.430 68.868 0.042 0.000 1.186 91 T HN 0.851 nan 8.240 nan 0.000 0.499 92 A N 1.683 124.500 122.820 -0.004 0.000 2.477 92 A HA 0.616 4.936 4.320 0.000 0.000 0.246 92 A C 0.562 178.047 177.584 -0.166 0.000 1.078 92 A CA 0.146 52.022 52.037 -0.269 0.000 0.770 92 A CB -0.244 18.632 19.000 -0.208 0.000 1.011 92 A HN 1.244 nan 8.150 nan 0.000 0.494 93 A N 2.947 125.647 122.820 -0.201 0.000 2.938 93 A HA 0.650 4.970 4.320 0.000 0.000 0.344 93 A C 0.834 178.354 177.584 -0.107 0.000 1.142 93 A CA 0.385 52.358 52.037 -0.106 0.000 0.841 93 A CB -0.802 18.161 19.000 -0.061 0.000 1.083 93 A HN 2.862 nan 8.150 nan 0.000 0.479 94 G N 2.202 110.942 108.800 -0.100 0.000 2.855 94 G HA2 -0.133 3.827 3.960 0.000 0.000 0.352 94 G HA3 -0.133 3.827 3.960 0.000 0.000 0.352 94 G C -1.438 173.396 174.900 -0.108 0.000 1.415 94 G CA -0.203 44.848 45.100 -0.082 0.000 0.871 94 G HN 0.372 nan 8.290 nan 0.000 0.543 95 P HA 0.119 nan 4.420 nan 0.000 0.226 95 P C 1.489 178.757 177.300 -0.053 0.000 1.153 95 P CA 1.909 64.974 63.100 -0.060 0.000 0.777 95 P CB 0.032 31.713 31.700 -0.031 0.000 0.794 96 G N -1.923 106.847 108.800 -0.050 0.000 3.324 96 G HA2 0.535 4.495 3.960 0.000 0.000 0.251 96 G HA3 0.535 4.495 3.960 0.000 0.000 0.251 96 G C 0.121 175.015 174.900 -0.010 0.000 1.072 96 G CA 0.456 45.545 45.100 -0.018 0.000 0.787 96 G HN 0.461 nan 8.290 nan 0.000 0.537 97 A N -0.230 122.549 122.820 -0.068 0.000 2.610 97 A HA 0.762 5.082 4.320 0.000 0.000 0.291 97 A C -1.896 175.580 177.584 -0.180 0.000 1.086 97 A CA -0.709 51.309 52.037 -0.031 0.000 0.677 97 A CB 1.282 20.276 19.000 -0.012 0.000 1.278 97 A HN 0.244 nan 8.150 nan 0.000 0.414 98 H N -0.570 118.509 119.070 0.015 0.000 2.679 98 H HA 0.587 5.143 4.556 0.000 0.000 0.360 98 H C -0.878 174.462 175.328 0.021 0.000 1.105 98 H CA -0.468 55.589 56.048 0.016 0.000 1.196 98 H CB 1.816 31.590 29.762 0.019 0.000 1.636 98 H HN 0.636 nan 8.280 nan 0.000 0.531 99 L N 3.613 124.906 121.223 0.116 0.000 2.292 99 L HA 0.534 4.874 4.340 0.000 0.000 0.284 99 L C -1.177 175.751 176.870 0.097 0.000 1.065 99 L CA -0.292 54.598 54.840 0.082 0.000 0.806 99 L CB 0.646 42.726 42.059 0.036 0.000 1.175 99 L HN 0.454 nan 8.230 nan 0.000 0.431 100 V N 5.781 125.750 119.914 0.090 0.000 2.588 100 V HA 0.677 4.798 4.120 0.000 0.000 0.304 100 V C -0.517 175.619 176.094 0.070 0.000 1.042 100 V CA -0.545 61.806 62.300 0.086 0.000 0.877 100 V CB 1.845 33.727 31.823 0.098 0.000 0.996 100 V HN 0.708 nan 8.190 nan 0.000 0.425 101 V N 3.163 123.107 119.914 0.051 0.000 2.823 101 V HA 0.741 4.861 4.120 0.000 0.000 0.312 101 V C -0.966 175.146 176.094 0.030 0.000 1.072 101 V CA -0.849 61.463 62.300 0.020 0.000 0.937 101 V CB 2.111 33.932 31.823 -0.003 0.000 1.013 101 V HN 0.669 nan 8.190 nan 0.000 0.430 102 L N 4.052 125.274 121.223 -0.003 0.000 2.296 102 L HA 0.686 5.026 4.340 0.000 0.000 0.286 102 L C 0.654 177.510 176.870 -0.024 0.000 1.023 102 L CA -0.251 54.600 54.840 0.018 0.000 0.812 102 L CB 2.053 44.141 42.059 0.048 0.000 1.223 102 L HN 1.056 nan 8.230 nan 0.000 0.421 103 T N -0.320 114.256 114.554 0.037 0.000 2.927 103 T HA 0.719 5.069 4.350 0.000 0.000 0.281 103 T C 0.409 175.123 174.700 0.023 0.000 0.998 103 T CA -0.579 61.539 62.100 0.031 0.000 1.019 103 T CB 1.380 70.318 68.868 0.116 0.000 1.061 103 T HN 0.664 nan 8.240 nan 0.000 0.518 104 R N -0.136 120.366 120.500 0.003 0.000 2.747 104 R HA 0.711 5.051 4.340 0.000 0.000 0.278 104 R C 0.822 177.147 176.300 0.042 0.000 1.153 104 R CA 0.186 56.288 56.100 0.003 0.000 1.206 104 R CB -1.458 28.832 30.300 -0.017 0.000 1.161 104 R HN 1.324 nan 8.270 nan 0.000 0.589 105 Q N -0.300 119.513 119.800 0.022 0.000 2.332 105 Q HA 0.471 4.812 4.340 0.000 0.000 0.263 105 Q C 1.498 177.526 176.000 0.046 0.000 0.979 105 Q CA 0.452 56.267 55.803 0.021 0.000 0.885 105 Q CB 0.354 29.091 28.738 -0.002 0.000 1.218 105 Q HN 2.534 nan 8.270 nan 0.000 0.405 106 G N -0.125 108.720 108.800 0.075 0.000 2.148 106 G HA2 0.147 4.107 3.960 0.000 0.000 0.254 106 G HA3 0.147 4.107 3.960 0.000 0.000 0.254 106 G C 0.649 175.617 174.900 0.114 0.000 0.981 106 G CA 0.479 45.634 45.100 0.092 0.000 0.670 106 G HN 2.181 nan 8.290 nan 0.000 0.528 107 A N -0.068 122.843 122.820 0.151 0.000 2.520 107 A HA 0.422 4.742 4.320 0.000 0.000 0.235 107 A C 0.588 178.193 177.584 0.035 0.000 1.065 107 A CA 0.644 52.731 52.037 0.084 0.000 0.764 107 A CB 0.309 19.355 19.000 0.077 0.000 1.002 107 A HN 0.427 nan 8.150 nan 0.000 0.502 108 D N 2.272 122.660 120.400 -0.021 0.000 2.336 108 D HA 0.211 4.851 4.640 0.000 0.000 0.249 108 D C 1.233 177.452 176.300 -0.135 0.000 1.213 108 D CA -0.167 53.799 54.000 -0.057 0.000 0.870 108 D CB 1.037 41.815 40.800 -0.036 0.000 1.076 108 D HN 0.160 nan 8.370 nan 0.000 0.483 109 V N 4.505 124.273 119.914 -0.244 0.000 2.392 109 V HA -0.193 3.927 4.120 0.000 0.000 0.249 109 V C 2.508 178.507 176.094 -0.159 0.000 1.059 109 V CA 2.126 64.224 62.300 -0.337 0.000 1.051 109 V CB -0.655 30.907 31.823 -0.435 0.000 0.658 109 V HN 0.728 nan 8.190 nan 0.000 0.455 110 G N -0.152 108.590 108.800 -0.097 0.000 2.440 110 G HA2 -0.214 3.747 3.960 0.000 0.000 0.218 110 G HA3 -0.214 3.747 3.960 0.000 0.000 0.218 110 G C 1.661 176.561 174.900 -0.000 0.000 1.154 110 G CA 1.284 46.361 45.100 -0.040 0.000 0.767 110 G HN 0.391 nan 8.290 nan 0.000 0.552 111 V N 0.416 120.320 119.914 -0.016 0.000 2.261 111 V HA -0.170 3.950 4.120 0.000 0.000 0.246 111 V C 3.043 179.175 176.094 0.062 0.000 1.047 111 V CA 1.568 63.883 62.300 0.026 0.000 1.015 111 V CB -0.449 31.371 31.823 -0.005 0.000 0.642 111 V HN 0.252 nan 8.190 nan 0.000 0.446 112 V N 0.360 120.268 119.914 -0.009 0.000 2.295 112 V HA -0.269 3.851 4.120 0.000 0.000 0.246 112 V C 2.720 178.808 176.094 -0.011 0.000 1.049 112 V CA 2.086 64.373 62.300 -0.022 0.000 1.024 112 V CB -1.210 30.568 31.823 -0.074 0.000 0.648 112 V HN 0.561 nan 8.190 nan 0.000 0.447 113 A N -0.847 121.964 122.820 -0.016 0.000 1.902 113 A HA -0.285 4.035 4.320 0.000 0.000 0.217 113 A C 2.169 179.768 177.584 0.024 0.000 1.181 113 A CA 2.186 54.220 52.037 -0.006 0.000 0.623 113 A CB -0.798 18.196 19.000 -0.011 0.000 0.818 113 A HN 0.681 nan 8.150 nan 0.000 0.443 114 Y N 0.709 120.984 120.300 -0.042 0.000 2.145 114 Y HA -0.141 4.408 4.550 -0.000 0.000 0.286 114 Y C 1.542 177.425 175.900 -0.028 0.000 1.145 114 Y CA 1.477 59.558 58.100 -0.032 0.000 1.148 114 Y CB -0.270 38.171 38.460 -0.031 0.000 0.981 114 Y HN 0.307 nan 8.280 nan 0.000 0.507 120 V N 1.057 120.929 119.914 -0.070 0.000 2.490 120 V HA -0.264 3.856 4.120 0.000 0.000 0.250 120 V C 2.357 178.419 176.094 -0.054 0.000 1.061 120 V CA 2.387 64.654 62.300 -0.055 0.000 1.064 120 V CB -0.483 31.307 31.823 -0.055 0.000 0.670 120 V HN 0.308 nan 8.190 nan 0.000 0.461 121 K N 0.852 121.213 120.400 -0.066 0.000 2.057 121 K HA -0.120 4.200 4.320 0.000 0.000 0.206 121 K C 2.371 178.944 176.600 -0.045 0.000 1.050 121 K CA 1.850 58.103 56.287 -0.056 0.000 0.935 121 K CB -0.426 32.032 32.500 -0.069 0.000 0.715 121 K HN 0.483 nan 8.250 nan 0.000 0.439 122 K N 0.694 121.065 120.400 -0.049 0.000 2.148 122 K HA 0.023 4.343 4.320 0.000 0.000 0.204 122 K C 1.113 177.697 176.600 -0.026 0.000 1.050 122 K CA 1.365 57.630 56.287 -0.036 0.000 0.942 122 K CB -0.899 31.579 32.500 -0.038 0.000 0.724 122 K HN 0.188 nan 8.250 nan 0.000 0.446 123 I N 0.000 120.553 120.570 -0.028 0.000 2.984 123 I HA 0.000 4.170 4.170 0.000 0.000 0.288 123 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 123 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494