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 1uvz_1_A DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.285 175.328 -0.071 0.000 0.993 -2 H CA 0.000 55.979 56.048 -0.114 0.000 1.023 -2 H CB 0.000 29.686 29.762 -0.127 0.000 1.292 -1 G N 0.652 109.489 108.800 0.063 0.000 2.511 -1 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.217 -1 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.217 -1 G C 0.794 175.721 174.900 0.045 0.000 1.133 -1 G CA 0.531 45.655 45.100 0.040 0.000 0.792 -1 G HN 0.148 nan 8.290 nan 0.000 0.539 0 S N 0.083 115.818 115.700 0.058 0.000 2.545 0 S HA 0.315 4.784 4.470 -0.001 0.000 0.275 0 S C 1.868 176.563 174.600 0.157 0.000 1.299 0 S CA 0.305 58.563 58.200 0.096 0.000 1.048 0 S CB 1.081 64.347 63.200 0.110 0.000 0.938 0 S HN 0.359 nan 8.310 nan 0.000 0.496 1 T N 0.725 115.360 114.554 0.136 0.000 3.085 1 T HA 0.071 4.420 4.350 -0.001 0.000 0.263 1 T C 0.768 175.529 174.700 0.102 0.000 1.127 1 T CA 0.740 62.927 62.100 0.145 0.000 1.103 1 T CB -0.607 68.306 68.868 0.074 0.000 0.921 1 T HN 0.694 nan 8.240 nan 0.000 0.510 2 T N 0.620 115.215 114.554 0.069 0.000 2.841 2 T HA 0.690 5.040 4.350 -0.001 0.000 0.283 2 T C -0.897 173.801 174.700 -0.002 0.000 1.000 2 T CA -1.111 60.917 62.100 -0.120 0.000 0.977 2 T CB 1.472 70.275 68.868 -0.109 0.000 0.979 2 T HN 0.457 nan 8.240 nan 0.000 0.446 3 F N -0.724 119.179 119.950 -0.079 0.000 2.703 3 F HA 0.584 5.111 4.527 -0.001 0.000 0.308 3 F C -1.158 174.596 175.800 -0.076 0.000 1.126 3 F CA -1.524 56.430 58.000 -0.076 0.000 0.959 3 F CB 0.709 39.648 39.000 -0.101 0.000 1.297 3 F HN 0.539 nan 8.300 nan 0.000 0.441 4 N N 2.102 120.879 118.700 0.129 0.000 2.488 4 N HA 0.418 5.157 4.740 -0.001 0.000 0.274 4 N C -0.817 174.783 175.510 0.150 0.000 1.111 4 N CA -0.687 52.410 53.050 0.078 0.000 0.974 4 N CB 0.997 39.534 38.487 0.083 0.000 1.089 4 N HN 0.380 nan 8.380 nan 0.000 0.465 5 I N 2.445 123.042 120.570 0.044 0.000 2.496 5 I HA -0.013 4.157 4.170 -0.001 0.000 0.285 5 I C 1.127 177.206 176.117 -0.064 0.000 1.080 5 I CA 0.521 61.825 61.300 0.006 0.000 1.404 5 I CB 1.523 39.476 38.000 -0.077 0.000 1.403 5 I HN 0.695 nan 8.210 nan 0.000 0.539 6 Q N 2.939 122.780 119.800 0.067 0.000 2.349 6 Q HA 0.023 4.363 4.340 -0.001 0.000 0.209 6 Q C -0.695 175.501 176.000 0.327 0.000 0.920 6 Q CA 0.683 56.594 55.803 0.181 0.000 0.901 6 Q CB 0.602 29.421 28.738 0.134 0.000 1.021 6 Q HN 0.900 nan 8.270 nan 0.000 0.519 7 D N -4.369 116.191 120.400 0.266 0.000 2.779 7 D HA 0.232 4.871 4.640 -0.001 0.000 0.331 7 D C 0.736 177.168 176.300 0.220 0.000 1.331 7 D CA -0.184 53.992 54.000 0.295 0.000 0.866 7 D CB -0.243 40.663 40.800 0.176 0.000 1.409 7 D HN -0.062 nan 8.370 nan 0.000 0.486 8 G N -0.366 108.548 108.800 0.190 0.000 2.553 8 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.218 8 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.218 8 G C -0.856 174.157 174.900 0.187 0.000 1.195 8 G CA 1.538 46.740 45.100 0.170 0.000 0.779 8 G HN 0.521 nan 8.290 nan 0.000 0.577 9 P HA -0.059 nan 4.420 nan 0.000 0.216 9 P C 1.195 178.565 177.300 0.117 0.000 1.150 9 P CA 1.527 64.698 63.100 0.118 0.000 0.837 9 P CB -0.024 31.727 31.700 0.084 0.000 0.786 10 D N -1.659 118.813 120.400 0.121 0.000 2.149 10 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 10 D C 1.667 178.018 176.300 0.084 0.000 0.990 10 D CA 0.874 54.925 54.000 0.085 0.000 0.839 10 D CB -0.739 40.114 40.800 0.089 0.000 0.948 10 D HN 0.027 nan 8.370 nan 0.000 0.460 11 F N 0.678 120.638 119.950 0.017 0.000 2.113 11 F HA -0.148 4.379 4.527 -0.001 0.000 0.297 11 F C 2.375 178.197 175.800 0.037 0.000 1.103 11 F CA 1.447 59.458 58.000 0.019 0.000 1.248 11 F CB -0.326 38.687 39.000 0.022 0.000 0.999 11 F HN -0.074 nan 8.300 nan 0.000 0.475 12 Q N 0.408 120.340 119.800 0.220 0.000 2.170 12 Q HA -0.215 4.124 4.340 -0.001 0.000 0.203 12 Q C 1.627 177.632 176.000 0.009 0.000 0.976 12 Q CA 2.155 58.038 55.803 0.133 0.000 0.858 12 Q CB -0.418 28.410 28.738 0.149 0.000 0.907 12 Q HN 0.553 nan 8.270 nan 0.000 0.433 13 D N -0.892 119.503 120.400 -0.008 0.000 2.197 13 D HA -0.029 4.611 4.640 -0.001 0.000 0.212 13 D C 1.480 177.722 176.300 -0.096 0.000 0.963 13 D CA 0.935 54.919 54.000 -0.028 0.000 0.864 13 D CB 0.105 40.907 40.800 0.004 0.000 1.009 13 D HN 0.198 nan 8.370 nan 0.000 0.479 14 R N -0.485 119.917 120.500 -0.162 0.000 2.254 14 R HA 0.157 4.496 4.340 -0.001 0.000 0.195 14 R C 1.453 177.647 176.300 -0.177 0.000 0.957 14 R CA 0.330 56.290 56.100 -0.233 0.000 1.024 14 R CB 0.792 30.852 30.300 -0.400 0.000 0.952 14 R HN 0.176 nan 8.270 nan 0.000 0.484 15 V N -0.873 118.848 119.914 -0.322 0.000 2.939 15 V HA -0.037 4.082 4.120 -0.001 0.000 0.228 15 V C 2.018 177.934 176.094 -0.296 0.000 1.162 15 V CA 0.409 62.440 62.300 -0.449 0.000 1.222 15 V CB -0.150 31.017 31.823 -1.093 0.000 1.053 15 V HN -0.105 nan 8.190 nan 0.000 0.504 16 V N 1.421 121.173 119.914 -0.269 0.000 2.392 16 V HA -0.182 3.938 4.120 -0.001 0.000 0.249 16 V C 1.700 177.774 176.094 -0.034 0.000 1.059 16 V CA 2.114 64.380 62.300 -0.057 0.000 1.051 16 V CB -0.727 31.139 31.823 0.073 0.000 0.658 16 V HN 0.560 nan 8.190 nan 0.000 0.455 17 N N -0.625 118.045 118.700 -0.050 0.000 2.230 17 N HA 0.107 4.847 4.740 -0.001 0.000 0.202 17 N C 0.643 176.129 175.510 -0.039 0.000 1.119 17 N CA 0.142 53.176 53.050 -0.028 0.000 0.851 17 N CB 0.436 38.914 38.487 -0.015 0.000 0.990 17 N HN 0.329 nan 8.380 nan 0.000 0.497 18 S N 0.757 116.421 115.700 -0.060 0.000 2.552 18 S HA 0.007 4.477 4.470 -0.001 0.000 0.289 18 S C 1.226 175.807 174.600 -0.031 0.000 1.304 18 S CA -0.009 58.160 58.200 -0.052 0.000 1.063 18 S CB 0.797 63.962 63.200 -0.057 0.000 0.848 18 S HN 0.199 nan 8.310 nan 0.000 0.499 19 E N 1.907 122.093 120.200 -0.024 0.000 2.318 19 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 19 E C 0.891 177.482 176.600 -0.014 0.000 0.998 19 E CA 0.462 56.852 56.400 -0.016 0.000 0.859 19 E CB 0.082 29.775 29.700 -0.012 0.000 0.812 19 E HN 0.781 nan 8.360 nan 0.000 0.492 20 T N -0.401 114.143 114.554 -0.016 0.000 2.952 20 T HA 0.398 4.747 4.350 -0.001 0.000 0.286 20 T C -2.831 171.855 174.700 -0.023 0.000 1.024 20 T CA -2.571 59.520 62.100 -0.015 0.000 1.029 20 T CB 1.870 70.734 68.868 -0.006 0.000 1.094 20 T HN -0.325 nan 8.240 nan 0.000 0.515 21 P HA 0.340 nan 4.420 nan 0.000 0.267 21 P C -1.028 176.246 177.300 -0.042 0.000 1.200 21 P CA -0.347 62.729 63.100 -0.041 0.000 0.772 21 P CB 0.451 32.118 31.700 -0.056 0.000 0.855 22 V N 3.411 123.294 119.914 -0.051 0.000 2.709 22 V HA 0.319 4.439 4.120 -0.001 0.000 0.308 22 V C -0.086 175.975 176.094 -0.055 0.000 1.062 22 V CA -0.766 61.496 62.300 -0.063 0.000 0.901 22 V CB 2.518 34.288 31.823 -0.088 0.000 1.003 22 V HN 0.174 nan 8.190 nan 0.000 0.425 23 V N 4.807 124.688 119.914 -0.056 0.000 2.347 23 V HA 0.412 4.532 4.120 -0.001 0.000 0.280 23 V C -0.242 175.792 176.094 -0.099 0.000 1.021 23 V CA -0.406 61.894 62.300 -0.001 0.000 0.847 23 V CB 1.919 33.790 31.823 0.079 0.000 0.990 23 V HN 0.651 nan 8.190 nan 0.000 0.444 24 V N 4.583 124.441 119.914 -0.094 0.000 2.350 24 V HA 0.365 4.484 4.120 -0.001 0.000 0.276 24 V C -0.291 175.689 176.094 -0.190 0.000 1.028 24 V CA -0.515 61.668 62.300 -0.195 0.000 0.860 24 V CB 1.724 33.444 31.823 -0.171 0.000 0.990 24 V HN 0.924 nan 8.190 nan 0.000 0.453 25 D N 4.458 124.706 120.400 -0.253 0.000 2.392 25 D HA 0.376 5.015 4.640 -0.001 0.000 0.228 25 D C -0.902 175.318 176.300 -0.133 0.000 1.074 25 D CA -0.297 53.617 54.000 -0.143 0.000 0.838 25 D CB 0.688 41.412 40.800 -0.126 0.000 1.067 25 D HN 0.251 nan 8.370 nan 0.000 0.511 26 F N 4.843 124.769 119.950 -0.040 0.000 2.405 26 F HA 0.319 4.846 4.527 -0.001 0.000 0.355 26 F C 0.873 176.641 175.800 -0.053 0.000 1.121 26 F CA -0.307 57.656 58.000 -0.062 0.000 1.112 26 F CB 0.865 39.816 39.000 -0.083 0.000 1.126 26 F HN 0.401 nan 8.300 nan 0.000 0.481 27 H N 1.443 120.498 119.070 -0.024 0.000 2.960 27 H HA 0.943 5.498 4.556 -0.001 0.000 0.338 27 H C -1.789 173.401 175.328 -0.230 0.000 1.261 27 H CA -1.456 54.511 56.048 -0.135 0.000 1.136 27 H CB 1.479 31.158 29.762 -0.138 0.000 1.875 27 H HN 0.649 nan 8.280 nan 0.000 0.550 28 A N 0.563 123.131 122.820 -0.419 0.000 2.606 28 A HA 0.253 4.572 4.320 -0.001 0.000 0.293 28 A C 0.386 177.676 177.584 -0.491 0.000 1.082 28 A CA -0.674 50.993 52.037 -0.617 0.000 0.685 28 A CB 1.798 20.011 19.000 -1.311 0.000 1.284 28 A HN 0.763 nan 8.150 nan 0.000 0.408 29 Q N 0.538 120.139 119.800 -0.332 0.000 2.167 29 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 29 Q C 1.216 177.166 176.000 -0.083 0.000 0.970 29 Q CA 2.141 57.872 55.803 -0.120 0.000 0.855 29 Q CB -0.092 28.650 28.738 0.005 0.000 0.911 29 Q HN 0.911 nan 8.270 nan 0.000 0.438 30 W N -0.781 120.543 121.300 0.040 0.000 3.180 30 W HA 0.238 4.897 4.660 -0.001 0.000 0.254 30 W C 0.181 176.719 176.519 0.032 0.000 1.318 30 W CA -0.626 56.737 57.345 0.029 0.000 1.608 30 W CB -0.595 28.877 29.460 0.020 0.000 1.124 30 W HN 0.023 nan 8.180 nan 0.000 0.694 31 C N 3.700 122.883 119.300 -0.195 0.000 2.203 31 C HA 0.578 5.038 4.460 -0.001 0.000 0.325 31 C C 2.170 177.144 174.990 -0.026 0.000 1.156 31 C CA 0.310 59.273 59.018 -0.092 0.000 1.597 31 C CB -0.473 27.029 27.740 -0.398 0.000 2.148 31 C HN 0.483 nan 8.230 nan 0.000 0.472 32 G N 6.584 115.414 108.800 0.050 0.000 2.631 32 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 32 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 32 G C -0.547 174.361 174.900 0.012 0.000 1.214 32 G CA 1.429 46.549 45.100 0.034 0.000 0.785 32 G HN 0.628 nan 8.290 nan 0.000 0.596 33 P HA -0.058 nan 4.420 nan 0.000 0.217 33 P C 1.858 179.157 177.300 -0.002 0.000 1.148 33 P CA 1.033 64.141 63.100 0.013 0.000 0.828 33 P CB -0.210 31.506 31.700 0.027 0.000 0.783 34 C N -0.529 118.759 119.300 -0.020 0.000 2.411 34 C HA -0.129 4.330 4.460 -0.001 0.000 0.279 34 C C 2.303 177.263 174.990 -0.050 0.000 1.288 34 C CA 0.970 59.967 59.018 -0.034 0.000 1.764 34 C CB -1.498 26.216 27.740 -0.044 0.000 1.974 34 C HN 0.306 nan 8.230 nan 0.000 0.498 35 K N 0.563 120.939 120.400 -0.041 0.000 2.362 35 K HA 0.040 4.359 4.320 -0.001 0.000 0.200 35 K C 1.587 178.166 176.600 -0.034 0.000 1.046 35 K CA 0.905 57.166 56.287 -0.042 0.000 0.952 35 K CB -0.067 32.417 32.500 -0.027 0.000 0.753 35 K HN 0.560 nan 8.250 nan 0.000 0.466 36 I N -0.126 120.430 120.570 -0.023 0.000 2.385 36 I HA -0.154 4.015 4.170 -0.001 0.000 0.244 36 I C 2.096 178.200 176.117 -0.022 0.000 1.089 36 I CA 0.462 61.751 61.300 -0.019 0.000 1.410 36 I CB -0.306 37.688 38.000 -0.010 0.000 1.117 36 I HN 0.078 nan 8.210 nan 0.000 0.429 37 L N 1.804 123.019 121.223 -0.013 0.000 1.994 37 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 37 L C 2.381 179.236 176.870 -0.025 0.000 1.071 37 L CA 2.296 57.136 54.840 0.000 0.000 0.745 37 L CB -1.344 40.736 42.059 0.036 0.000 0.892 37 L HN 0.216 nan 8.230 nan 0.000 0.431 38 G N -0.175 108.587 108.800 -0.063 0.000 2.672 38 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 38 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 38 G C -0.557 174.285 174.900 -0.098 0.000 1.238 38 G CA 1.210 46.239 45.100 -0.117 0.000 0.791 38 G HN 0.401 nan 8.290 nan 0.000 0.606 39 P HA -0.066 nan 4.420 nan 0.000 0.216 39 P C 1.864 179.137 177.300 -0.046 0.000 1.150 39 P CA 1.364 64.426 63.100 -0.063 0.000 0.837 39 P CB -0.087 31.582 31.700 -0.052 0.000 0.786 40 R N -0.282 120.197 120.500 -0.036 0.000 2.066 40 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 40 R C 2.224 178.513 176.300 -0.020 0.000 1.131 40 R CA 1.171 57.255 56.100 -0.026 0.000 0.955 40 R CB -0.981 29.306 30.300 -0.021 0.000 0.851 40 R HN 0.149 nan 8.270 nan 0.000 0.432 41 L N 0.718 121.933 121.223 -0.013 0.000 2.109 41 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 41 L C 2.123 178.980 176.870 -0.021 0.000 1.086 41 L CA 1.577 56.421 54.840 0.006 0.000 0.760 41 L CB -0.325 41.752 42.059 0.031 0.000 0.910 41 L HN 0.392 nan 8.230 nan 0.000 0.437 42 E N 0.186 120.356 120.200 -0.051 0.000 2.058 42 E HA -0.326 4.024 4.350 -0.001 0.000 0.194 42 E C 2.169 178.739 176.600 -0.049 0.000 0.997 42 E CA 1.658 58.017 56.400 -0.068 0.000 0.801 42 E CB 0.061 29.709 29.700 -0.087 0.000 0.746 42 E HN 0.327 nan 8.360 nan 0.000 0.450 43 K N 0.008 120.384 120.400 -0.040 0.000 2.026 43 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 43 K C 2.111 178.687 176.600 -0.041 0.000 1.048 43 K CA 1.722 57.988 56.287 -0.034 0.000 0.929 43 K CB -0.025 32.458 32.500 -0.028 0.000 0.713 43 K HN 0.135 nan 8.250 nan 0.000 0.439 44 M N 0.033 119.612 119.600 -0.034 0.000 2.175 44 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 44 M C 2.091 178.363 176.300 -0.047 0.000 1.063 44 M CA 1.013 56.292 55.300 -0.035 0.000 1.119 44 M CB -0.002 32.592 32.600 -0.011 0.000 1.377 44 M HN -0.012 nan 8.290 nan 0.000 0.415 45 V N 0.600 120.492 119.914 -0.037 0.000 2.295 45 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 45 V C 2.690 178.744 176.094 -0.067 0.000 1.049 45 V CA 2.012 64.285 62.300 -0.045 0.000 1.024 45 V CB -1.135 30.660 31.823 -0.046 0.000 0.648 45 V HN 0.516 nan 8.190 nan 0.000 0.447 46 A N -0.283 122.500 122.820 -0.061 0.000 1.948 46 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 46 A C 2.255 179.737 177.584 -0.171 0.000 1.177 46 A CA 2.142 54.149 52.037 -0.050 0.000 0.636 46 A CB -0.484 18.505 19.000 -0.017 0.000 0.815 46 A HN 0.567 nan 8.150 nan 0.000 0.449 47 K N -0.666 119.595 120.400 -0.230 0.000 2.211 47 K HA -0.102 4.218 4.320 -0.001 0.000 0.203 47 K C 1.817 178.070 176.600 -0.577 0.000 1.050 47 K CA 1.081 57.121 56.287 -0.410 0.000 0.945 47 K CB -0.060 32.322 32.500 -0.197 0.000 0.732 47 K HN 0.435 nan 8.250 nan 0.000 0.451 48 Q N 0.126 119.738 119.800 -0.314 0.000 2.488 48 Q HA -0.064 4.276 4.340 -0.001 0.000 0.211 48 Q C -0.417 175.521 176.000 -0.103 0.000 0.967 48 Q CA 0.665 56.354 55.803 -0.190 0.000 0.926 48 Q CB -0.288 28.398 28.738 -0.087 0.000 0.992 48 Q HN 0.506 nan 8.270 nan 0.000 0.506 49 H N -0.682 118.388 119.070 -0.000 0.000 2.626 49 H HA -0.221 4.334 4.556 -0.001 0.000 0.317 49 H C 1.009 176.338 175.328 0.003 0.000 1.140 49 H CA 0.045 56.094 56.048 0.002 0.000 1.134 49 H CB -1.525 28.237 29.762 0.001 0.000 1.486 49 H HN 0.553 nan 8.280 nan 0.000 0.417 50 G N -0.553 108.304 108.800 0.095 0.000 2.175 50 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.244 50 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.244 50 G C 1.069 175.987 174.900 0.030 0.000 0.982 50 G CA 0.436 45.570 45.100 0.058 0.000 0.641 50 G HN 0.524 nan 8.290 nan 0.000 0.527 51 K N -0.715 119.696 120.400 0.018 0.000 2.288 51 K HA 0.395 4.715 4.320 -0.001 0.000 0.201 51 K C 0.886 177.477 176.600 -0.014 0.000 1.048 51 K CA 1.217 57.503 56.287 -0.001 0.000 0.956 51 K CB 0.609 33.104 32.500 -0.008 0.000 0.746 51 K HN 0.475 nan 8.250 nan 0.000 0.461 52 V N 0.349 120.254 119.914 -0.014 0.000 3.114 52 V HA 0.427 4.546 4.120 -0.001 0.000 0.308 52 V C -1.503 174.585 176.094 -0.010 0.000 1.168 52 V CA -0.959 61.328 62.300 -0.022 0.000 1.015 52 V CB 2.313 34.114 31.823 -0.038 0.000 1.050 52 V HN -0.051 nan 8.190 nan 0.000 0.433 53 V N 2.925 122.831 119.914 -0.013 0.000 3.074 53 V HA 0.762 4.881 4.120 -0.001 0.000 0.314 53 V C -0.650 175.369 176.094 -0.126 0.000 1.117 53 V CA -0.849 61.443 62.300 -0.013 0.000 1.014 53 V CB 2.037 33.944 31.823 0.141 0.000 1.057 53 V HN 1.062 nan 8.190 nan 0.000 0.438 54 M N 3.053 122.474 119.600 -0.299 0.000 2.142 54 M HA 0.802 5.282 4.480 -0.001 0.000 0.299 54 M C -0.585 175.184 176.300 -0.884 0.000 0.960 54 M CA -0.645 54.410 55.300 -0.407 0.000 0.920 54 M CB 1.390 33.822 32.600 -0.280 0.000 1.541 54 M HN 1.157 nan 8.290 nan 0.000 0.429 55 A N 5.732 128.115 122.820 -0.728 0.000 2.260 55 A HA 0.526 4.846 4.320 -0.001 0.000 0.312 55 A C -0.772 176.550 177.584 -0.437 0.000 1.321 55 A CA -0.604 50.984 52.037 -0.748 0.000 0.928 55 A CB 0.350 19.120 19.000 -0.382 0.000 1.158 55 A HN 0.856 nan 8.150 nan 0.000 0.542 56 K N 1.579 121.757 120.400 -0.370 0.000 2.201 56 K HA 0.515 4.834 4.320 -0.001 0.000 0.278 56 K C -1.061 175.465 176.600 -0.123 0.000 1.027 56 K CA -0.344 55.831 56.287 -0.187 0.000 0.909 56 K CB 1.803 34.211 32.500 -0.155 0.000 1.062 56 K HN 0.361 nan 8.250 nan 0.000 0.465 57 V N 3.259 123.071 119.914 -0.171 0.000 2.409 57 V HA 0.045 4.164 4.120 -0.001 0.000 0.290 57 V C -0.519 175.350 176.094 -0.374 0.000 1.017 57 V CA -0.910 61.188 62.300 -0.336 0.000 0.841 57 V CB 1.469 32.886 31.823 -0.677 0.000 1.003 57 V HN 0.769 nan 8.190 nan 0.000 0.426 58 D N 4.422 124.642 120.400 -0.300 0.000 2.339 58 D HA 0.211 4.850 4.640 -0.001 0.000 0.256 58 D C 1.050 177.290 176.300 -0.099 0.000 1.214 58 D CA -0.069 53.653 54.000 -0.464 0.000 0.877 58 D CB 1.414 42.124 40.800 -0.150 0.000 1.111 58 D HN 0.479 nan 8.370 nan 0.000 0.478 59 I N 2.917 123.413 120.570 -0.123 0.000 2.614 59 I HA -0.210 3.959 4.170 -0.001 0.000 0.258 59 I C 1.281 177.450 176.117 0.087 0.000 1.189 59 I CA 0.604 61.947 61.300 0.072 0.000 1.462 59 I CB 0.154 38.216 38.000 0.103 0.000 1.092 59 I HN 0.377 nan 8.210 nan 0.000 0.442 60 D N 0.678 121.115 120.400 0.060 0.000 2.194 60 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 60 D C 1.485 177.788 176.300 0.006 0.000 0.964 60 D CA 1.022 55.071 54.000 0.080 0.000 0.846 60 D CB -0.217 40.666 40.800 0.139 0.000 0.962 60 D HN 0.297 nan 8.370 nan 0.000 0.490 61 D N -0.258 120.122 120.400 -0.033 0.000 2.317 61 D HA -0.049 4.591 4.640 -0.001 0.000 0.211 61 D C 0.582 176.553 176.300 -0.548 0.000 0.966 61 D CA 0.789 54.669 54.000 -0.199 0.000 0.876 61 D CB 0.143 40.877 40.800 -0.111 0.000 0.927 61 D HN 0.393 nan 8.370 nan 0.000 0.519 62 H N -0.504 118.573 119.070 0.012 0.000 2.901 62 H HA 0.173 4.728 4.556 -0.001 0.000 0.227 62 H C 0.872 176.224 175.328 0.040 0.000 1.390 62 H CA -0.043 56.016 56.048 0.018 0.000 1.120 62 H CB 0.319 30.082 29.762 0.001 0.000 2.131 62 H HN -0.125 nan 8.280 nan 0.000 0.549 63 T N 0.925 115.519 114.554 0.066 0.000 2.653 63 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 63 T C 1.976 176.713 174.700 0.062 0.000 1.035 63 T CA 2.099 64.237 62.100 0.065 0.000 1.154 63 T CB -0.052 68.833 68.868 0.028 0.000 0.862 63 T HN 0.640 nan 8.240 nan 0.000 0.441 64 D N 1.548 121.978 120.400 0.050 0.000 2.133 64 D HA -0.160 4.480 4.640 -0.001 0.000 0.192 64 D C 2.006 178.333 176.300 0.045 0.000 1.001 64 D CA 1.103 55.125 54.000 0.037 0.000 0.844 64 D CB -0.700 40.120 40.800 0.033 0.000 0.944 64 D HN 0.233 nan 8.370 nan 0.000 0.447 65 L N 1.044 122.316 121.223 0.081 0.000 2.083 65 L HA 0.027 4.366 4.340 -0.001 0.000 0.209 65 L C 2.823 179.825 176.870 0.221 0.000 1.083 65 L CA 1.450 56.360 54.840 0.117 0.000 0.752 65 L CB -1.536 40.537 42.059 0.024 0.000 0.899 65 L HN 0.207 nan 8.230 nan 0.000 0.433 66 A N -0.714 122.198 122.820 0.153 0.000 1.930 66 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 66 A C 2.327 179.877 177.584 -0.057 0.000 1.175 66 A CA 1.320 53.337 52.037 -0.033 0.000 0.627 66 A CB -0.496 18.509 19.000 0.008 0.000 0.815 66 A HN 0.369 nan 8.150 nan 0.000 0.443 67 I N -0.778 119.783 120.570 -0.014 0.000 2.252 67 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 67 I C 2.547 178.620 176.117 -0.073 0.000 1.102 67 I CA 1.558 62.835 61.300 -0.039 0.000 1.385 67 I CB -0.230 37.756 38.000 -0.024 0.000 1.064 67 I HN 0.448 nan 8.210 nan 0.000 0.414 68 E N 0.454 120.606 120.200 -0.079 0.000 2.077 68 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 68 E C 1.381 177.754 176.600 -0.379 0.000 0.989 68 E CA 1.368 57.636 56.400 -0.220 0.000 0.800 68 E CB 0.046 29.593 29.700 -0.254 0.000 0.746 68 E HN 0.527 nan 8.360 nan 0.000 0.452 69 Y N 0.762 121.000 120.300 -0.103 0.000 2.470 69 Y HA 0.135 4.684 4.550 -0.001 0.000 0.284 69 Y C -0.057 175.737 175.900 -0.177 0.000 1.188 69 Y CA 0.208 58.234 58.100 -0.123 0.000 1.269 69 Y CB 0.245 38.636 38.460 -0.114 0.000 1.094 69 Y HN 0.015 nan 8.280 nan 0.000 0.518 70 E N -0.562 119.583 120.200 -0.091 0.000 2.328 70 E HA -0.202 4.147 4.350 -0.001 0.000 0.233 70 E C -0.650 175.878 176.600 -0.120 0.000 1.219 70 E CA 0.142 56.488 56.400 -0.090 0.000 0.717 70 E CB -1.585 28.077 29.700 -0.063 0.000 1.210 70 E HN 0.085 nan 8.360 nan 0.000 0.381 71 V N 1.493 121.281 119.914 -0.210 0.000 2.479 71 V HA 0.009 4.128 4.120 -0.001 0.000 0.281 71 V C 1.429 177.447 176.094 -0.127 0.000 1.031 71 V CA 1.082 63.226 62.300 -0.260 0.000 1.038 71 V CB 1.446 32.935 31.823 -0.557 0.000 0.981 71 V HN 0.435 nan 8.190 nan 0.000 0.478 72 S N 2.460 118.114 115.700 -0.076 0.000 2.526 72 S HA 0.654 5.123 4.470 -0.001 0.000 0.220 72 S C 0.408 175.016 174.600 0.014 0.000 1.017 72 S CA 0.293 58.478 58.200 -0.025 0.000 0.930 72 S CB 0.689 63.877 63.200 -0.020 0.000 0.856 72 S HN 1.138 nan 8.310 nan 0.000 0.497 73 A N 1.061 123.888 122.820 0.013 0.000 2.610 73 A HA 0.743 5.062 4.320 -0.001 0.000 0.291 73 A C -1.023 176.589 177.584 0.046 0.000 1.086 73 A CA -0.603 51.473 52.037 0.064 0.000 0.677 73 A CB 1.110 20.145 19.000 0.057 0.000 1.278 73 A HN 0.874 nan 8.150 nan 0.000 0.414 74 V N -1.327 118.633 119.914 0.077 0.000 2.864 74 V HA 0.875 4.995 4.120 -0.001 0.000 0.314 74 V C -2.777 173.327 176.094 0.017 0.000 1.073 74 V CA -2.310 59.998 62.300 0.013 0.000 0.956 74 V CB 1.448 33.218 31.823 -0.087 0.000 1.023 74 V HN 0.757 nan 8.190 nan 0.000 0.435 75 P HA 0.365 nan 4.420 nan 0.000 0.276 75 P C -0.436 176.848 177.300 -0.026 0.000 1.230 75 P CA 0.233 63.334 63.100 0.002 0.000 0.776 75 P CB 0.885 32.590 31.700 0.009 0.000 0.888 76 T N 1.975 116.512 114.554 -0.027 0.000 2.812 76 T HA 0.384 4.734 4.350 -0.001 0.000 0.282 76 T C -0.381 174.244 174.700 -0.126 0.000 0.990 76 T CA -0.406 61.631 62.100 -0.106 0.000 0.960 76 T CB 1.100 69.912 68.868 -0.094 0.000 0.948 76 T HN 0.062 nan 8.240 nan 0.000 0.438 77 V N 5.094 124.729 119.914 -0.464 0.000 2.448 77 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 77 V C -0.355 175.568 176.094 -0.286 0.000 1.025 77 V CA -0.831 61.183 62.300 -0.477 0.000 0.859 77 V CB 1.483 32.693 31.823 -1.020 0.000 0.988 77 V HN 0.717 nan 8.190 nan 0.000 0.431 78 L N 4.095 125.314 121.223 -0.008 0.000 2.317 78 L HA 0.812 5.151 4.340 -0.001 0.000 0.281 78 L C 0.373 177.327 176.870 0.141 0.000 1.024 78 L CA -0.555 54.339 54.840 0.090 0.000 0.810 78 L CB 1.796 43.931 42.059 0.127 0.000 1.240 78 L HN 0.716 nan 8.230 nan 0.000 0.427 79 A N 5.060 127.996 122.820 0.194 0.000 2.301 79 A HA 0.845 5.165 4.320 -0.001 0.000 0.312 79 A C -0.434 177.180 177.584 0.050 0.000 1.182 79 A CA -0.463 51.633 52.037 0.098 0.000 0.826 79 A CB 0.902 19.895 19.000 -0.011 0.000 1.134 79 A HN 0.763 nan 8.150 nan 0.000 0.501 80 M N 1.825 121.431 119.600 0.009 0.000 2.393 80 M HA 0.497 4.977 4.480 -0.001 0.000 0.299 80 M C -0.632 175.662 176.300 -0.010 0.000 1.103 80 M CA -0.418 54.889 55.300 0.012 0.000 0.910 80 M CB 2.612 35.213 32.600 0.003 0.000 1.659 80 M HN 0.747 nan 8.290 nan 0.000 0.445 81 K N 1.549 121.952 120.400 0.005 0.000 2.525 81 K HA 0.416 4.736 4.320 -0.001 0.000 0.254 81 K C -0.690 175.916 176.600 0.009 0.000 0.934 81 K CA -0.358 55.926 56.287 -0.005 0.000 0.802 81 K CB 1.337 33.829 32.500 -0.012 0.000 1.295 81 K HN 0.812 nan 8.250 nan 0.000 0.433 82 N N 2.720 121.422 118.700 0.003 0.000 2.710 82 N HA -0.266 4.473 4.740 -0.001 0.000 0.249 82 N C 0.219 175.744 175.510 0.026 0.000 1.059 82 N CA 0.563 53.619 53.050 0.010 0.000 0.720 82 N CB -0.874 37.620 38.487 0.012 0.000 0.983 82 N HN 1.031 nan 8.380 nan 0.000 0.544 83 G N -0.896 107.922 108.800 0.030 0.000 2.153 83 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 83 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 83 G C -0.532 174.431 174.900 0.106 0.000 0.994 83 G CA 0.581 45.720 45.100 0.066 0.000 0.698 83 G HN 0.565 nan 8.290 nan 0.000 0.521 84 D N -0.722 119.731 120.400 0.089 0.000 2.433 84 D HA 0.498 5.138 4.640 -0.001 0.000 0.236 84 D C 0.191 176.561 176.300 0.116 0.000 1.026 84 D CA -0.509 53.557 54.000 0.110 0.000 0.884 84 D CB 2.135 42.979 40.800 0.074 0.000 1.384 84 D HN 0.034 nan 8.370 nan 0.000 0.477 85 V N 1.922 121.926 119.914 0.151 0.000 2.415 85 V HA 0.053 4.172 4.120 -0.001 0.000 0.267 85 V C 1.465 177.618 176.094 0.100 0.000 1.042 85 V CA -0.087 62.300 62.300 0.144 0.000 1.000 85 V CB 0.886 32.824 31.823 0.191 0.000 1.015 85 V HN 0.524 nan 8.190 nan 0.000 0.478 86 V N 0.311 120.273 119.914 0.079 0.000 3.645 86 V HA 0.504 4.624 4.120 -0.001 0.000 0.275 86 V C 0.247 176.384 176.094 0.072 0.000 1.356 86 V CA 0.437 62.771 62.300 0.057 0.000 1.051 86 V CB 0.668 32.504 31.823 0.022 0.000 0.828 86 V HN 0.743 nan 8.190 nan 0.000 0.441 87 D N -0.178 120.291 120.400 0.115 0.000 2.671 87 D HA 0.521 5.160 4.640 -0.001 0.000 0.273 87 D C -1.502 174.953 176.300 0.258 0.000 1.264 87 D CA -0.410 53.708 54.000 0.197 0.000 0.788 87 D CB 2.527 43.461 40.800 0.222 0.000 1.324 87 D HN 0.329 nan 8.370 nan 0.000 0.424 88 K N 0.969 121.543 120.400 0.289 0.000 2.578 88 K HA 0.556 4.875 4.320 -0.001 0.000 0.269 88 K C -1.817 174.890 176.600 0.177 0.000 0.941 88 K CA -0.720 55.663 56.287 0.160 0.000 0.847 88 K CB 1.309 33.862 32.500 0.089 0.000 1.397 88 K HN 0.341 nan 8.250 nan 0.000 0.422 89 F N -0.101 119.821 119.950 -0.048 0.000 2.645 89 F HA 0.725 5.251 4.527 -0.001 0.000 0.310 89 F C -1.818 173.939 175.800 -0.072 0.000 1.102 89 F CA -1.047 56.898 58.000 -0.092 0.000 0.952 89 F CB 1.283 40.163 39.000 -0.200 0.000 1.326 89 F HN 0.060 nan 8.300 nan 0.000 0.456 90 V N 1.798 121.803 119.914 0.151 0.000 2.628 90 V HA 0.939 5.058 4.120 -0.001 0.000 0.306 90 V C 0.384 176.589 176.094 0.184 0.000 1.045 90 V CA -0.089 62.260 62.300 0.082 0.000 0.905 90 V CB 0.583 32.430 31.823 0.040 0.000 0.997 90 V HN 1.663 nan 8.190 nan 0.000 0.436 91 G N 3.628 112.512 108.800 0.140 0.000 2.631 91 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.504 91 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.504 91 G C -0.730 174.262 174.900 0.153 0.000 1.306 91 G CA -0.532 44.637 45.100 0.114 0.000 0.897 91 G HN 0.768 nan 8.290 nan 0.000 0.520 92 I N 0.897 121.513 120.570 0.076 0.000 2.638 92 I HA 0.387 4.556 4.170 -0.001 0.000 0.286 92 I C 0.625 176.720 176.117 -0.037 0.000 1.088 92 I CA -0.059 61.266 61.300 0.042 0.000 1.397 92 I CB 0.893 38.900 38.000 0.010 0.000 1.414 92 I HN 0.302 nan 8.210 nan 0.000 0.566 93 K N 3.390 123.725 120.400 -0.109 0.000 2.435 93 K HA 0.359 4.678 4.320 -0.001 0.000 0.251 93 K C -1.144 175.374 176.600 -0.136 0.000 0.954 93 K CA -0.835 55.320 56.287 -0.220 0.000 0.820 93 K CB 2.017 34.205 32.500 -0.520 0.000 1.292 93 K HN 0.625 nan 8.250 nan 0.000 0.436 94 D N -0.385 119.943 120.400 -0.119 0.000 2.433 94 D HA 0.056 4.695 4.640 -0.001 0.000 0.255 94 D C 0.628 176.881 176.300 -0.079 0.000 1.226 94 D CA -0.132 53.821 54.000 -0.079 0.000 1.015 94 D CB 0.675 41.439 40.800 -0.061 0.000 1.091 94 D HN 0.470 nan 8.370 nan 0.000 0.527 95 E N -1.023 119.146 120.200 -0.052 0.000 2.152 95 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 95 E C 1.090 177.667 176.600 -0.037 0.000 0.983 95 E CA 0.835 57.211 56.400 -0.040 0.000 0.818 95 E CB 0.019 29.702 29.700 -0.028 0.000 0.758 95 E HN 0.424 nan 8.360 nan 0.000 0.467 96 D N 0.914 121.290 120.400 -0.040 0.000 2.117 96 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 96 D C 1.906 178.182 176.300 -0.040 0.000 0.987 96 D CA 1.072 55.052 54.000 -0.034 0.000 0.829 96 D CB -0.131 40.650 40.800 -0.033 0.000 0.961 96 D HN 0.212 nan 8.370 nan 0.000 0.460 97 Q N -0.079 119.677 119.800 -0.073 0.000 2.079 97 Q HA -0.000 4.339 4.340 -0.001 0.000 0.200 97 Q C 2.503 178.444 176.000 -0.097 0.000 0.974 97 Q CA 0.570 56.308 55.803 -0.108 0.000 0.840 97 Q CB -0.020 28.600 28.738 -0.197 0.000 0.898 97 Q HN 0.285 nan 8.270 nan 0.000 0.430 98 L N 0.596 121.757 121.223 -0.104 0.000 2.083 98 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 98 L C 2.488 179.412 176.870 0.091 0.000 1.083 98 L CA 1.207 56.038 54.840 -0.016 0.000 0.752 98 L CB -0.383 41.664 42.059 -0.021 0.000 0.899 98 L HN 0.349 nan 8.230 nan 0.000 0.433 99 E N 0.465 120.685 120.200 0.033 0.000 2.047 99 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 99 E C 2.262 178.884 176.600 0.038 0.000 0.987 99 E CA 1.111 57.529 56.400 0.028 0.000 0.799 99 E CB -0.003 29.699 29.700 0.002 0.000 0.752 99 E HN 0.409 nan 8.360 nan 0.000 0.449 100 A N 0.860 123.701 122.820 0.036 0.000 1.917 100 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 100 A C 2.047 179.677 177.584 0.077 0.000 1.182 100 A CA 1.575 53.637 52.037 0.040 0.000 0.633 100 A CB -1.051 17.967 19.000 0.030 0.000 0.819 100 A HN 0.546 nan 8.150 nan 0.000 0.448 101 F N 0.550 120.481 119.950 -0.031 0.000 2.095 101 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 101 F C 1.904 177.719 175.800 0.026 0.000 1.104 101 F CA 1.932 59.935 58.000 0.006 0.000 1.232 101 F CB -0.269 38.734 39.000 0.006 0.000 0.987 101 F HN 0.147 nan 8.300 nan 0.000 0.475 102 L N -0.151 121.076 121.223 0.007 0.000 2.156 102 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 102 L C 2.358 179.167 176.870 -0.102 0.000 1.095 102 L CA 1.220 56.004 54.840 -0.093 0.000 0.770 102 L CB -0.637 41.430 42.059 0.013 0.000 0.914 102 L HN 0.066 nan 8.230 nan 0.000 0.439 103 K N 0.292 120.659 120.400 -0.055 0.000 2.148 103 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 103 K C 2.093 178.652 176.600 -0.068 0.000 1.050 103 K CA 1.067 57.324 56.287 -0.050 0.000 0.942 103 K CB 0.016 32.500 32.500 -0.026 0.000 0.724 103 K HN 0.213 nan 8.250 nan 0.000 0.446 104 K N 0.621 120.968 120.400 -0.087 0.000 2.057 104 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 104 K C 1.996 178.520 176.600 -0.128 0.000 1.050 104 K CA 0.800 57.034 56.287 -0.089 0.000 0.935 104 K CB -0.084 32.370 32.500 -0.077 0.000 0.715 104 K HN -0.018 nan 8.250 nan 0.000 0.439 105 L N 1.115 122.211 121.223 -0.212 0.000 2.027 105 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 105 L C 1.790 178.587 176.870 -0.122 0.000 1.074 105 L CA 1.637 56.352 54.840 -0.208 0.000 0.745 105 L CB -0.159 41.703 42.059 -0.328 0.000 0.898 105 L HN 0.143 nan 8.230 nan 0.000 0.433 106 I N -1.169 119.340 120.570 -0.103 0.000 2.339 106 I HA 0.229 4.399 4.170 -0.001 0.000 0.245 106 I C 1.241 177.328 176.117 -0.050 0.000 1.096 106 I CA 0.655 61.915 61.300 -0.068 0.000 1.408 106 I CB -0.394 37.572 38.000 -0.057 0.000 1.092 106 I HN 0.425 nan 8.210 nan 0.000 0.423 107 G N 0.000 108.771 108.800 -0.048 0.000 5.446 107 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 107 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925