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 2ap6_1_A DATA FIRST_RESID 2 DATA SEQUENCE FYEIRTYRLK NGAIPAYLKV VEDEGIEIQK SHLGELVGYF FSEIGPINEI DATA SEQUENCE VHIWAFSSLD DRAERRARLX ADPRWLSFLP KIRDLIEVAE NKIXKPARFS DATA SEQUENCE PL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.668 175.800 -0.220 0.000 0.967 2 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 2 F CB 0.000 39.052 39.000 0.087 0.000 1.145 3 Y N 1.390 121.838 120.300 0.247 0.000 2.328 3 Y HA 0.423 4.973 4.550 -0.000 0.000 0.336 3 Y C -0.222 175.806 175.900 0.214 0.000 0.960 3 Y CA -0.946 57.259 58.100 0.175 0.000 1.134 3 Y CB 1.952 40.453 38.460 0.069 0.000 1.166 3 Y HN 0.496 nan 8.280 nan 0.000 0.464 4 E N 4.619 125.026 120.200 0.345 0.000 2.156 4 E HA 0.528 4.878 4.350 -0.001 0.000 0.279 4 E C -1.334 175.392 176.600 0.209 0.000 0.965 4 E CA -0.413 56.163 56.400 0.295 0.000 0.789 4 E CB 0.764 30.691 29.700 0.379 0.000 1.098 4 E HN 0.645 nan 8.360 nan 0.000 0.397 5 I N 5.260 125.901 120.570 0.119 0.000 2.382 5 I HA 0.366 4.535 4.170 -0.001 0.000 0.286 5 I C -0.120 175.962 176.117 -0.058 0.000 1.002 5 I CA -0.715 60.600 61.300 0.025 0.000 1.135 5 I CB 1.386 39.412 38.000 0.043 0.000 1.288 5 I HN 0.404 nan 8.210 nan 0.000 0.448 6 R N 4.224 124.578 120.500 -0.245 0.000 2.338 6 R HA 0.603 4.942 4.340 -0.001 0.000 0.317 6 R C -0.843 175.220 176.300 -0.396 0.000 0.968 6 R CA -0.572 55.327 56.100 -0.335 0.000 0.849 6 R CB 2.008 31.964 30.300 -0.573 0.000 1.128 6 R HN 0.443 nan 8.270 nan 0.000 0.448 7 T N 3.478 117.914 114.554 -0.197 0.000 2.809 7 T HA 0.434 4.783 4.350 -0.001 0.000 0.284 7 T C -1.191 173.557 174.700 0.080 0.000 0.992 7 T CA -0.585 61.449 62.100 -0.110 0.000 0.957 7 T CB 0.514 69.382 68.868 -0.001 0.000 0.942 7 T HN 0.258 nan 8.240 nan 0.000 0.439 8 Y N 1.154 121.505 120.300 0.084 0.000 2.468 8 Y HA 0.635 5.185 4.550 -0.001 0.000 0.342 8 Y C 0.401 176.309 175.900 0.015 0.000 1.021 8 Y CA -1.930 56.202 58.100 0.053 0.000 1.079 8 Y CB 1.301 39.790 38.460 0.048 0.000 1.226 8 Y HN 0.425 nan 8.280 nan 0.000 0.460 9 R N 3.204 123.813 120.500 0.181 0.000 2.310 9 R HA 0.611 4.951 4.340 -0.001 0.000 0.324 9 R C -1.400 174.934 176.300 0.056 0.000 0.955 9 R CA -0.341 55.814 56.100 0.092 0.000 0.830 9 R CB 0.517 30.859 30.300 0.070 0.000 1.154 9 R HN 0.793 nan 8.270 nan 0.000 0.458 10 L N 2.449 123.687 121.223 0.024 0.000 2.431 10 L HA 0.393 4.733 4.340 -0.001 0.000 0.260 10 L C 0.665 177.542 176.870 0.012 0.000 1.098 10 L CA -0.958 53.880 54.840 -0.004 0.000 0.800 10 L CB 0.522 42.551 42.059 -0.049 0.000 1.210 10 L HN 0.432 nan 8.230 nan 0.000 0.465 11 K N 1.986 122.393 120.400 0.012 0.000 2.436 11 K HA -0.070 4.249 4.320 -0.001 0.000 0.275 11 K C -0.289 176.323 176.600 0.020 0.000 0.999 11 K CA 0.006 56.302 56.287 0.015 0.000 0.980 11 K CB 0.376 32.885 32.500 0.014 0.000 0.919 11 K HN 0.570 nan 8.250 nan 0.000 0.484 12 N N 2.015 120.727 118.700 0.021 0.000 2.374 12 N HA -0.019 4.720 4.740 -0.001 0.000 0.269 12 N C 0.641 176.166 175.510 0.025 0.000 1.310 12 N CA 1.729 54.793 53.050 0.024 0.000 0.877 12 N CB -0.047 38.453 38.487 0.022 0.000 1.096 12 N HN 0.740 nan 8.380 nan 0.000 0.484 13 G N 1.882 110.700 108.800 0.031 0.000 2.175 13 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 13 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 13 G C 0.731 175.650 174.900 0.033 0.000 0.982 13 G CA 0.355 45.473 45.100 0.030 0.000 0.641 13 G HN 0.930 nan 8.290 nan 0.000 0.527 14 A N -0.124 122.719 122.820 0.038 0.000 2.218 14 A HA 0.573 4.892 4.320 -0.001 0.000 0.209 14 A C 2.186 179.820 177.584 0.083 0.000 1.168 14 A CA 1.132 53.202 52.037 0.056 0.000 0.804 14 A CB -0.220 18.815 19.000 0.058 0.000 0.834 14 A HN 0.612 nan 8.150 nan 0.000 0.482 15 I N 0.396 120.999 120.570 0.056 0.000 2.151 15 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 15 I C -0.544 175.604 176.117 0.050 0.000 1.080 15 I CA 1.638 62.973 61.300 0.058 0.000 1.339 15 I CB -1.054 36.965 38.000 0.031 0.000 1.039 15 I HN 0.211 nan 8.210 nan 0.000 0.409 16 P HA -0.176 nan 4.420 nan 0.000 0.215 16 P C 1.484 178.792 177.300 0.013 0.000 1.157 16 P CA 1.898 64.980 63.100 -0.031 0.000 0.868 16 P CB -0.026 31.659 31.700 -0.025 0.000 0.788 17 A N -1.427 121.421 122.820 0.047 0.000 1.902 17 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 17 A C 2.315 179.948 177.584 0.081 0.000 1.181 17 A CA 1.550 53.616 52.037 0.050 0.000 0.623 17 A CB -1.928 17.101 19.000 0.048 0.000 0.818 17 A HN 0.173 nan 8.150 nan 0.000 0.443 18 Y N 0.620 120.925 120.300 0.008 0.000 2.097 18 Y HA -0.193 4.356 4.550 -0.001 0.000 0.282 18 Y C 1.965 177.893 175.900 0.047 0.000 1.152 18 Y CA 2.064 60.191 58.100 0.045 0.000 1.136 18 Y CB -0.383 38.125 38.460 0.081 0.000 0.975 18 Y HN 0.201 nan 8.280 nan 0.000 0.498 19 L N 0.431 121.771 121.223 0.195 0.000 2.131 19 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 19 L C 2.642 179.467 176.870 -0.074 0.000 1.092 19 L CA 1.675 56.532 54.840 0.028 0.000 0.759 19 L CB -0.556 41.489 42.059 -0.024 0.000 0.903 19 L HN 0.228 nan 8.230 nan 0.000 0.435 20 K N 0.002 120.376 120.400 -0.045 0.000 2.031 20 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 20 K C 2.099 178.674 176.600 -0.041 0.000 1.049 20 K CA 1.287 57.547 56.287 -0.045 0.000 0.939 20 K CB -0.035 32.450 32.500 -0.025 0.000 0.717 20 K HN 0.121 nan 8.250 nan 0.000 0.438 21 V N 0.800 120.698 119.914 -0.026 0.000 2.548 21 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 21 V C 2.040 178.180 176.094 0.078 0.000 1.055 21 V CA 1.230 63.555 62.300 0.041 0.000 1.065 21 V CB 0.188 32.043 31.823 0.055 0.000 0.681 21 V HN 0.163 nan 8.190 nan 0.000 0.462 22 V N 0.307 120.191 119.914 -0.049 0.000 2.307 22 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 22 V C 2.433 178.413 176.094 -0.190 0.000 1.045 22 V CA 2.460 64.683 62.300 -0.128 0.000 1.024 22 V CB -0.596 31.056 31.823 -0.284 0.000 0.651 22 V HN 0.766 nan 8.190 nan 0.000 0.449 23 E N 0.095 120.197 120.200 -0.163 0.000 2.051 23 E HA -0.273 4.077 4.350 -0.001 0.000 0.192 23 E C 1.762 178.300 176.600 -0.104 0.000 0.991 23 E CA 1.773 58.090 56.400 -0.138 0.000 0.799 23 E CB -0.113 29.520 29.700 -0.112 0.000 0.748 23 E HN 0.589 nan 8.360 nan 0.000 0.449 24 D N -0.059 120.295 120.400 -0.077 0.000 2.183 24 D HA -0.085 4.554 4.640 -0.001 0.000 0.203 24 D C 1.026 177.287 176.300 -0.065 0.000 0.969 24 D CA 1.119 55.088 54.000 -0.053 0.000 0.842 24 D CB 0.156 40.943 40.800 -0.023 0.000 0.957 24 D HN 0.423 nan 8.370 nan 0.000 0.484 25 E N -1.416 118.717 120.200 -0.112 0.000 2.665 25 E HA 0.229 4.579 4.350 -0.001 0.000 0.225 25 E C 1.434 177.712 176.600 -0.536 0.000 0.922 25 E CA 0.136 56.433 56.400 -0.171 0.000 1.242 25 E CB 1.327 31.042 29.700 0.026 0.000 1.197 25 E HN 0.135 nan 8.360 nan 0.000 0.581 26 G N 1.019 109.335 108.800 -0.807 0.000 2.834 26 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.198 26 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.198 26 G C 1.367 176.124 174.900 -0.239 0.000 1.070 26 G CA -0.164 44.288 45.100 -1.080 0.000 0.771 26 G HN 0.055 nan 8.290 nan 0.000 0.601 27 I N 1.524 122.001 120.570 -0.154 0.000 2.208 27 I HA -0.086 4.084 4.170 -0.001 0.000 0.245 27 I C 2.377 178.526 176.117 0.053 0.000 1.097 27 I CA 1.351 62.662 61.300 0.019 0.000 1.363 27 I CB 0.072 38.039 38.000 -0.054 0.000 1.051 27 I HN 0.031 nan 8.210 nan 0.000 0.413 28 E N 0.286 120.481 120.200 -0.009 0.000 2.072 28 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 28 E C 2.378 178.990 176.600 0.020 0.000 0.985 28 E CA 1.447 57.851 56.400 0.007 0.000 0.801 28 E CB -0.414 29.276 29.700 -0.017 0.000 0.750 28 E HN 0.540 nan 8.360 nan 0.000 0.452 29 I N 1.031 121.619 120.570 0.029 0.000 2.226 29 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 29 I C 2.804 178.960 176.117 0.065 0.000 1.100 29 I CA 1.300 62.652 61.300 0.086 0.000 1.374 29 I CB -0.253 37.860 38.000 0.188 0.000 1.057 29 I HN 0.140 nan 8.210 nan 0.000 0.413 30 Q N 1.383 121.165 119.800 -0.030 0.000 2.079 30 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 30 Q C 2.134 178.088 176.000 -0.076 0.000 0.974 30 Q CA 1.565 57.221 55.803 -0.245 0.000 0.840 30 Q CB 0.104 28.727 28.738 -0.192 0.000 0.898 30 Q HN 0.411 nan 8.270 nan 0.000 0.430 31 K N 0.136 120.615 120.400 0.133 0.000 2.148 31 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 31 K C 2.221 178.872 176.600 0.084 0.000 1.050 31 K CA 1.345 57.773 56.287 0.237 0.000 0.942 31 K CB -0.032 32.597 32.500 0.215 0.000 0.724 31 K HN 0.269 nan 8.250 nan 0.000 0.446 32 S N 0.213 115.905 115.700 -0.014 0.000 2.474 32 S HA -0.119 4.350 4.470 -0.001 0.000 0.235 32 S C 1.606 176.069 174.600 -0.228 0.000 0.997 32 S CA 0.723 58.847 58.200 -0.127 0.000 0.949 32 S CB -0.281 62.800 63.200 -0.198 0.000 0.766 32 S HN 0.312 nan 8.310 nan 0.000 0.517 33 H N 0.748 119.767 119.070 -0.085 0.000 2.393 33 H HA 0.350 4.905 4.556 -0.001 0.000 0.307 33 H C 2.038 177.323 175.328 -0.073 0.000 1.038 33 H CA 0.960 56.941 56.048 -0.111 0.000 1.351 33 H CB -0.173 29.458 29.762 -0.219 0.000 1.464 33 H HN 0.325 nan 8.280 nan 0.000 0.575 34 L N -0.042 121.192 121.223 0.017 0.000 2.217 34 L HA 0.001 4.340 4.340 -0.001 0.000 0.211 34 L C 1.779 178.731 176.870 0.137 0.000 1.107 34 L CA 0.987 55.853 54.840 0.042 0.000 0.783 34 L CB -0.249 41.575 42.059 -0.392 0.000 0.919 34 L HN 0.501 nan 8.230 nan 0.000 0.442 35 G N 0.364 109.246 108.800 0.138 0.000 3.597 35 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.256 35 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.256 35 G C -0.107 174.856 174.900 0.104 0.000 1.792 35 G CA -0.318 44.837 45.100 0.091 0.000 1.219 35 G HN 0.361 nan 8.290 nan 0.000 0.577 36 E N 0.917 121.136 120.200 0.032 0.000 2.114 36 E HA 0.564 4.913 4.350 -0.001 0.000 0.266 36 E C -0.673 175.844 176.600 -0.138 0.000 0.896 36 E CA -0.707 55.669 56.400 -0.041 0.000 0.750 36 E CB 2.310 31.949 29.700 -0.101 0.000 1.121 36 E HN 0.499 nan 8.360 nan 0.000 0.413 37 L N 4.373 125.400 121.223 -0.328 0.000 2.319 37 L HA 0.118 4.458 4.340 -0.001 0.000 0.280 37 L C 0.273 176.863 176.870 -0.467 0.000 1.099 37 L CA 0.287 54.605 54.840 -0.870 0.000 0.828 37 L CB 1.177 42.697 42.059 -0.899 0.000 1.150 37 L HN 0.486 nan 8.230 nan 0.000 0.442 38 V N 4.169 123.821 119.914 -0.436 0.000 2.599 38 V HA 0.453 4.573 4.120 -0.001 0.000 0.245 38 V C 1.049 177.032 176.094 -0.185 0.000 1.046 38 V CA 0.874 63.063 62.300 -0.185 0.000 1.065 38 V CB -0.390 31.424 31.823 -0.015 0.000 0.703 38 V HN 0.958 nan 8.190 nan 0.000 0.464 39 G N -1.759 106.834 108.800 -0.344 0.000 2.616 39 G HA2 0.496 4.455 3.960 -0.001 0.000 0.294 39 G HA3 0.496 4.455 3.960 -0.001 0.000 0.294 39 G C -2.449 171.953 174.900 -0.830 0.000 1.489 39 G CA -0.357 44.414 45.100 -0.548 0.000 0.836 39 G HN -0.137 nan 8.290 nan 0.000 0.527 40 Y N 1.154 120.784 120.300 -1.116 0.000 2.322 40 Y HA 0.704 5.253 4.550 -0.001 0.000 0.324 40 Y C -1.271 174.238 175.900 -0.652 0.000 1.027 40 Y CA -1.461 56.240 58.100 -0.666 0.000 1.179 40 Y CB 1.115 39.412 38.460 -0.272 0.000 1.136 40 Y HN 0.477 nan 8.280 nan 0.000 0.449 41 F N 5.273 125.376 119.950 0.255 0.000 2.579 41 F HA 0.713 5.240 4.527 -0.000 0.000 0.324 41 F C -0.799 175.159 175.800 0.263 0.000 1.058 41 F CA -1.591 56.512 58.000 0.172 0.000 0.944 41 F CB 1.369 40.361 39.000 -0.012 0.000 1.245 41 F HN 0.222 nan 8.300 nan 0.000 0.477 42 F N -1.256 118.886 119.950 0.319 0.000 2.588 42 F HA 0.790 5.317 4.527 -0.001 0.000 0.314 42 F C -0.158 175.729 175.800 0.146 0.000 1.069 42 F CA -1.688 56.433 58.000 0.201 0.000 0.931 42 F CB 0.707 39.815 39.000 0.179 0.000 1.260 42 F HN 0.516 nan 8.300 nan 0.000 0.465 43 S N 0.238 116.049 115.700 0.186 0.000 2.569 43 S HA 0.320 4.789 4.470 -0.001 0.000 0.274 43 S C 0.207 174.830 174.600 0.039 0.000 1.353 43 S CA 0.596 58.837 58.200 0.068 0.000 1.023 43 S CB 1.617 64.872 63.200 0.092 0.000 0.876 43 S HN 0.953 nan 8.310 nan 0.000 0.540 44 E N 0.588 120.782 120.200 -0.010 0.000 3.566 44 E HA 0.350 4.700 4.350 -0.001 0.000 0.241 44 E C -0.639 175.962 176.600 0.001 0.000 1.208 44 E CA 0.077 56.474 56.400 -0.006 0.000 1.773 44 E CB 0.248 29.905 29.700 -0.071 0.000 1.818 44 E HN 0.755 nan 8.360 nan 0.000 0.865 45 I N 1.217 121.775 120.570 -0.020 0.000 2.468 45 I HA 0.682 4.851 4.170 -0.001 0.000 0.285 45 I C 0.283 176.391 176.117 -0.015 0.000 1.039 45 I CA -0.189 61.103 61.300 -0.013 0.000 1.074 45 I CB 1.625 39.611 38.000 -0.022 0.000 1.228 45 I HN 0.436 nan 8.210 nan 0.000 0.436 46 G N 7.053 115.852 108.800 -0.001 0.000 2.250 46 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.189 46 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.189 46 G C -3.000 171.908 174.900 0.013 0.000 1.298 46 G CA -0.902 44.198 45.100 0.000 0.000 1.246 46 G HN 0.372 nan 8.290 nan 0.000 0.513 47 P HA 0.510 nan 4.420 nan 0.000 0.267 47 P C -0.115 177.209 177.300 0.039 0.000 1.209 47 P CA 0.060 63.176 63.100 0.028 0.000 0.763 47 P CB 0.466 32.184 31.700 0.030 0.000 0.816 48 I N 2.937 123.532 120.570 0.042 0.000 2.499 48 I HA 0.139 4.308 4.170 -0.001 0.000 0.296 48 I C 0.603 176.756 176.117 0.059 0.000 0.992 48 I CA -0.539 60.793 61.300 0.054 0.000 1.297 48 I CB 0.537 38.565 38.000 0.046 0.000 1.410 48 I HN 0.458 nan 8.210 nan 0.000 0.507 49 N N 2.917 121.662 118.700 0.075 0.000 2.780 49 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 49 N C -0.339 175.210 175.510 0.065 0.000 1.102 49 N CA 0.728 53.818 53.050 0.066 0.000 0.697 49 N CB -0.954 37.560 38.487 0.045 0.000 1.028 49 N HN 0.704 nan 8.380 nan 0.000 0.554 50 E N 0.326 120.580 120.200 0.091 0.000 2.195 50 E HA 0.535 4.885 4.350 -0.001 0.000 0.271 50 E C -0.535 176.136 176.600 0.119 0.000 0.923 50 E CA -0.674 55.779 56.400 0.089 0.000 0.790 50 E CB 1.133 30.880 29.700 0.078 0.000 1.155 50 E HN 0.042 nan 8.360 nan 0.000 0.402 51 I N 3.883 124.504 120.570 0.085 0.000 2.465 51 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 51 I C -0.785 175.345 176.117 0.022 0.000 1.014 51 I CA -0.819 60.539 61.300 0.096 0.000 1.093 51 I CB 1.652 39.662 38.000 0.016 0.000 1.267 51 I HN 0.316 nan 8.210 nan 0.000 0.431 52 V N 6.636 126.590 119.914 0.066 0.000 2.524 52 V HA 0.404 4.523 4.120 -0.001 0.000 0.297 52 V C -0.854 175.191 176.094 -0.082 0.000 1.035 52 V CA -0.629 61.680 62.300 0.016 0.000 0.867 52 V CB 1.956 33.863 31.823 0.141 0.000 1.004 52 V HN 0.925 nan 8.190 nan 0.000 0.426 53 H N 3.504 122.318 119.070 -0.427 0.000 2.690 53 H HA 0.877 5.432 4.556 -0.001 0.000 0.368 53 H C -1.213 173.964 175.328 -0.253 0.000 1.150 53 H CA -1.159 54.538 56.048 -0.585 0.000 1.174 53 H CB 2.121 31.240 29.762 -1.073 0.000 1.684 53 H HN 0.460 nan 8.280 nan 0.000 0.538 54 I N 2.158 122.555 120.570 -0.289 0.000 2.465 54 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 54 I C -1.307 174.602 176.117 -0.346 0.000 1.014 54 I CA -0.625 60.588 61.300 -0.145 0.000 1.093 54 I CB 1.431 39.429 38.000 -0.003 0.000 1.267 54 I HN 0.503 nan 8.210 nan 0.000 0.431 55 W N 4.175 125.456 121.300 -0.032 0.000 2.819 55 W HA 0.749 5.409 4.660 -0.001 0.000 0.337 55 W C -0.319 175.974 176.519 -0.377 0.000 1.077 55 W CA -0.632 56.597 57.345 -0.194 0.000 1.226 55 W CB 1.903 31.244 29.460 -0.197 0.000 1.419 55 W HN 0.432 nan 8.180 nan 0.000 0.502 56 A N 3.013 125.589 122.820 -0.406 0.000 2.292 56 A HA 0.881 5.200 4.320 -0.001 0.000 0.319 56 A C -1.646 175.499 177.584 -0.732 0.000 1.206 56 A CA -0.400 51.258 52.037 -0.632 0.000 0.835 56 A CB 0.296 18.907 19.000 -0.648 0.000 1.164 56 A HN 0.475 nan 8.150 nan 0.000 0.505 57 F N 1.024 120.929 119.950 -0.075 0.000 2.540 57 F HA 0.342 4.868 4.527 -0.001 0.000 0.317 57 F C 1.621 177.480 175.800 0.099 0.000 1.104 57 F CA -0.037 57.981 58.000 0.029 0.000 0.913 57 F CB 2.371 41.394 39.000 0.037 0.000 1.170 57 F HN 0.673 nan 8.300 nan 0.000 0.450 58 S N 0.561 116.413 115.700 0.252 0.000 2.368 58 S HA -0.024 4.446 4.470 -0.001 0.000 0.225 58 S C 0.587 175.395 174.600 0.348 0.000 1.030 58 S CA 0.987 59.310 58.200 0.205 0.000 0.999 58 S CB -0.390 62.885 63.200 0.126 0.000 0.844 58 S HN 0.686 nan 8.310 nan 0.000 0.459 59 S N -0.809 115.063 115.700 0.287 0.000 2.607 59 S HA 0.605 5.074 4.470 -0.001 0.000 0.273 59 S C 0.244 174.728 174.600 -0.194 0.000 1.148 59 S CA -0.952 57.329 58.200 0.135 0.000 0.833 59 S CB 0.859 64.105 63.200 0.077 0.000 1.130 59 S HN 0.159 nan 8.310 nan 0.000 0.470 60 L N 0.503 121.393 121.223 -0.555 0.000 2.313 60 L HA 0.053 4.393 4.340 -0.001 0.000 0.214 60 L C 1.369 178.045 176.870 -0.324 0.000 1.119 60 L CA 0.894 55.415 54.840 -0.531 0.000 0.809 60 L CB -0.459 41.228 42.059 -0.620 0.000 0.933 60 L HN 0.682 nan 8.230 nan 0.000 0.449 61 D N -0.246 120.023 120.400 -0.219 0.000 2.234 61 D HA -0.160 4.480 4.640 -0.001 0.000 0.205 61 D C 1.665 177.884 176.300 -0.135 0.000 0.962 61 D CA 0.959 54.867 54.000 -0.153 0.000 0.855 61 D CB 0.129 40.870 40.800 -0.097 0.000 0.951 61 D HN 0.286 nan 8.370 nan 0.000 0.500 62 D N 0.425 120.760 120.400 -0.109 0.000 2.149 62 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 62 D C 2.052 178.268 176.300 -0.140 0.000 0.972 62 D CA 0.674 54.642 54.000 -0.054 0.000 0.835 62 D CB 0.228 41.054 40.800 0.043 0.000 0.966 62 D HN -0.010 nan 8.370 nan 0.000 0.476 63 R N 0.121 120.416 120.500 -0.340 0.000 2.083 63 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 63 R C 2.138 178.117 176.300 -0.536 0.000 1.137 63 R CA 1.579 57.158 56.100 -0.869 0.000 0.951 63 R CB -0.412 29.168 30.300 -1.201 0.000 0.851 63 R HN 0.178 nan 8.270 nan 0.000 0.434 64 A N 0.893 123.499 122.820 -0.357 0.000 1.908 64 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 64 A C 2.065 179.541 177.584 -0.180 0.000 1.181 64 A CA 1.690 53.582 52.037 -0.242 0.000 0.627 64 A CB -0.599 18.291 19.000 -0.183 0.000 0.818 64 A HN 0.582 nan 8.150 nan 0.000 0.445 65 E N -0.627 119.485 120.200 -0.147 0.000 2.051 65 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 65 E C 2.394 178.945 176.600 -0.082 0.000 0.991 65 E CA 1.090 57.436 56.400 -0.091 0.000 0.799 65 E CB -0.081 29.584 29.700 -0.058 0.000 0.748 65 E HN 0.577 nan 8.360 nan 0.000 0.449 66 R N -0.002 120.447 120.500 -0.086 0.000 2.075 66 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 66 R C 2.453 178.678 176.300 -0.125 0.000 1.126 66 R CA 1.141 57.216 56.100 -0.042 0.000 0.963 66 R CB -0.124 30.211 30.300 0.058 0.000 0.858 66 R HN 0.056 nan 8.270 nan 0.000 0.435 67 R N 0.065 120.444 120.500 -0.201 0.000 2.148 67 R HA -0.002 4.338 4.340 -0.001 0.000 0.227 67 R C 2.195 178.375 176.300 -0.200 0.000 1.103 67 R CA 1.046 57.004 56.100 -0.237 0.000 0.983 67 R CB -0.158 29.997 30.300 -0.243 0.000 0.874 67 R HN 0.196 nan 8.270 nan 0.000 0.451 68 A N 1.234 123.963 122.820 -0.152 0.000 1.929 68 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 68 A C 2.030 179.541 177.584 -0.122 0.000 1.176 68 A CA 0.912 52.882 52.037 -0.112 0.000 0.628 68 A CB -0.204 18.746 19.000 -0.084 0.000 0.816 68 A HN 0.174 nan 8.150 nan 0.000 0.444 69 R N -1.218 119.204 120.500 -0.130 0.000 2.090 69 R HA 0.030 4.369 4.340 -0.001 0.000 0.228 69 R C 1.048 177.095 176.300 -0.421 0.000 1.110 69 R CA 0.527 56.550 56.100 -0.129 0.000 0.973 69 R CB -0.663 29.656 30.300 0.031 0.000 0.869 69 R HN 0.495 nan 8.270 nan 0.000 0.440 73 D N 2.383 122.776 120.400 -0.012 0.000 2.389 73 D HA 0.163 4.803 4.640 -0.001 0.000 0.263 73 D C -1.138 175.250 176.300 0.148 0.000 1.255 73 D CA -0.887 53.157 54.000 0.073 0.000 0.914 73 D CB 1.319 42.150 40.800 0.052 0.000 1.116 73 D HN 0.238 nan 8.370 nan 0.000 0.502 74 P HA -0.120 nan 4.420 nan 0.000 0.222 74 P C 1.008 178.379 177.300 0.117 0.000 1.147 74 P CA 0.743 63.902 63.100 0.097 0.000 0.790 74 P CB 0.410 32.150 31.700 0.066 0.000 0.780 75 R N -1.399 119.194 120.500 0.156 0.000 2.119 75 R HA -0.036 4.304 4.340 -0.001 0.000 0.222 75 R C 2.440 178.887 176.300 0.244 0.000 1.088 75 R CA 0.978 57.177 56.100 0.166 0.000 0.984 75 R CB -0.679 29.718 30.300 0.162 0.000 0.884 75 R HN 0.341 nan 8.270 nan 0.000 0.447 76 W N 1.502 122.847 121.300 0.074 0.000 2.409 76 W HA -0.084 4.576 4.660 -0.001 0.000 0.299 76 W C 1.241 177.840 176.519 0.134 0.000 1.203 76 W CA 0.952 58.363 57.345 0.111 0.000 1.298 76 W CB 0.053 29.524 29.460 0.018 0.000 1.127 76 W HN 0.051 nan 8.180 nan 0.000 0.528 77 L N 0.573 121.850 121.223 0.090 0.000 2.201 77 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 77 L C 2.427 179.254 176.870 -0.073 0.000 1.105 77 L CA 1.130 55.949 54.840 -0.035 0.000 0.775 77 L CB -0.903 41.175 42.059 0.031 0.000 0.913 77 L HN -0.167 nan 8.230 nan 0.000 0.440 78 S N -0.539 115.157 115.700 -0.007 0.000 2.461 78 S HA -0.074 4.395 4.470 -0.001 0.000 0.228 78 S C 1.621 176.201 174.600 -0.034 0.000 1.005 78 S CA 0.647 58.840 58.200 -0.012 0.000 0.942 78 S CB -0.119 63.102 63.200 0.034 0.000 0.776 78 S HN 0.398 nan 8.310 nan 0.000 0.514 79 F N 2.496 122.322 119.950 -0.207 0.000 2.179 79 F HA 0.185 4.712 4.527 -0.001 0.000 0.292 79 F C 1.628 177.206 175.800 -0.369 0.000 1.089 79 F CA 0.646 58.482 58.000 -0.273 0.000 1.295 79 F CB -0.587 38.228 39.000 -0.309 0.000 1.041 79 F HN 0.017 nan 8.300 nan 0.000 0.487 80 L N 0.871 121.623 121.223 -0.784 0.000 2.054 80 L HA -0.255 4.084 4.340 -0.001 0.000 0.220 80 L C -0.466 176.041 176.870 -0.605 0.000 1.081 80 L CA 2.039 56.395 54.840 -0.806 0.000 0.780 80 L CB -2.354 39.375 42.059 -0.549 0.000 0.893 80 L HN 0.158 nan 8.230 nan 0.000 0.438 81 P HA -0.168 nan 4.420 nan 0.000 0.223 81 P C 1.017 178.132 177.300 -0.308 0.000 1.144 81 P CA 1.308 64.236 63.100 -0.288 0.000 0.783 81 P CB -0.031 31.551 31.700 -0.197 0.000 0.771 82 K N -0.657 119.468 120.400 -0.459 0.000 2.418 82 K HA 0.101 4.421 4.320 -0.001 0.000 0.195 82 K C 1.603 177.983 176.600 -0.366 0.000 1.035 82 K CA 0.827 56.880 56.287 -0.390 0.000 1.003 82 K CB -0.057 32.196 32.500 -0.412 0.000 0.793 82 K HN 0.335 nan 8.250 nan 0.000 0.494 83 I N -4.124 116.183 120.570 -0.439 0.000 4.557 83 I HA 0.177 4.347 4.170 -0.001 0.000 0.333 83 I C 1.849 177.882 176.117 -0.140 0.000 1.332 83 I CA -0.432 60.734 61.300 -0.223 0.000 1.240 83 I CB 0.197 38.053 38.000 -0.240 0.000 1.312 83 I HN -0.182 nan 8.210 nan 0.000 0.457 84 R N 1.922 122.292 120.500 -0.216 0.000 2.127 84 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 84 R C 0.903 177.141 176.300 -0.103 0.000 1.134 84 R CA 2.297 58.300 56.100 -0.162 0.000 0.975 84 R CB -0.060 30.134 30.300 -0.176 0.000 0.865 84 R HN 0.413 nan 8.270 nan 0.000 0.447 85 D N -0.370 119.978 120.400 -0.086 0.000 2.369 85 D HA 0.030 4.670 4.640 -0.001 0.000 0.211 85 D C 1.425 177.709 176.300 -0.027 0.000 1.077 85 D CA 0.201 54.168 54.000 -0.054 0.000 0.842 85 D CB 0.472 41.241 40.800 -0.053 0.000 0.947 85 D HN 0.304 nan 8.370 nan 0.000 0.509 86 L N 0.171 121.390 121.223 -0.006 0.000 2.307 86 L HA 0.192 4.531 4.340 -0.001 0.000 0.211 86 L C 0.930 177.816 176.870 0.026 0.000 1.099 86 L CA 0.442 55.308 54.840 0.042 0.000 0.816 86 L CB 0.329 42.471 42.059 0.137 0.000 0.952 86 L HN -0.154 nan 8.230 nan 0.000 0.455 87 I N 0.030 120.595 120.570 -0.007 0.000 2.325 87 I HA 0.040 4.209 4.170 -0.001 0.000 0.291 87 I C 0.902 176.990 176.117 -0.048 0.000 1.019 87 I CA 0.036 61.301 61.300 -0.057 0.000 1.302 87 I CB 1.568 39.459 38.000 -0.182 0.000 1.401 87 I HN 0.117 nan 8.210 nan 0.000 0.485 88 E N 4.261 124.449 120.200 -0.020 0.000 2.079 88 E HA 0.123 4.473 4.350 -0.001 0.000 0.191 88 E C -0.268 176.330 176.600 -0.003 0.000 0.961 88 E CA 0.725 57.120 56.400 -0.009 0.000 0.823 88 E CB 0.591 30.294 29.700 0.005 0.000 0.789 88 E HN 0.364 nan 8.360 nan 0.000 0.459 89 V N 0.538 120.464 119.914 0.020 0.000 2.789 89 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 89 V C -0.705 175.442 176.094 0.088 0.000 1.073 89 V CA -0.775 61.549 62.300 0.041 0.000 0.921 89 V CB 1.716 33.568 31.823 0.048 0.000 1.009 89 V HN 0.256 nan 8.190 nan 0.000 0.426 90 A N 3.420 126.301 122.820 0.102 0.000 2.594 90 A HA 1.038 5.358 4.320 -0.001 0.000 0.291 90 A C -1.010 176.680 177.584 0.178 0.000 1.105 90 A CA -0.470 51.700 52.037 0.221 0.000 0.694 90 A CB 2.276 21.389 19.000 0.188 0.000 1.291 90 A HN 1.076 nan 8.150 nan 0.000 0.410 91 E N 0.193 120.523 120.200 0.217 0.000 2.396 91 E HA 0.508 4.858 4.350 -0.001 0.000 0.280 91 E C -1.910 174.763 176.600 0.122 0.000 1.065 91 E CA -0.941 55.540 56.400 0.135 0.000 0.831 91 E CB 1.331 31.085 29.700 0.091 0.000 1.272 91 E HN 0.757 nan 8.360 nan 0.000 0.443 92 N N 0.764 119.517 118.700 0.088 0.000 2.416 92 N HA 0.514 5.254 4.740 -0.001 0.000 0.276 92 N C -1.503 174.041 175.510 0.056 0.000 1.261 92 N CA -0.873 52.215 53.050 0.063 0.000 0.790 92 N CB 2.468 40.999 38.487 0.073 0.000 1.554 92 N HN 0.719 nan 8.380 nan 0.000 0.481 93 K N 0.193 120.629 120.400 0.060 0.000 2.532 93 K HA 0.562 4.882 4.320 -0.001 0.000 0.265 93 K C -1.089 175.574 176.600 0.104 0.000 0.948 93 K CA -0.889 55.440 56.287 0.070 0.000 0.842 93 K CB 1.663 34.200 32.500 0.061 0.000 1.392 93 K HN 0.290 nan 8.250 nan 0.000 0.436 97 P HA 0.310 nan 4.420 nan 0.000 0.279 97 P C -0.849 176.291 177.300 -0.267 0.000 1.239 97 P CA -0.498 62.467 63.100 -0.225 0.000 0.789 97 P CB 1.139 32.745 31.700 -0.157 0.000 0.933 98 A N 3.170 125.736 122.820 -0.423 0.000 2.366 98 A HA 0.143 4.462 4.320 -0.001 0.000 0.249 98 A C 1.519 178.737 177.584 -0.610 0.000 1.084 98 A CA -0.398 51.242 52.037 -0.662 0.000 0.794 98 A CB 0.152 18.359 19.000 -1.322 0.000 1.034 98 A HN 0.578 nan 8.150 nan 0.000 0.491 99 R N -0.076 120.126 120.500 -0.497 0.000 2.159 99 R HA -0.150 4.190 4.340 -0.001 0.000 0.237 99 R C 0.604 176.807 176.300 -0.161 0.000 1.131 99 R CA 2.022 57.988 56.100 -0.222 0.000 0.982 99 R CB -0.425 29.841 30.300 -0.057 0.000 0.868 99 R HN 0.835 nan 8.270 nan 0.000 0.453 100 F N -1.520 118.411 119.950 -0.031 0.000 2.645 100 F HA 0.382 4.909 4.527 -0.001 0.000 0.300 100 F C 0.292 176.067 175.800 -0.042 0.000 1.115 100 F CA -0.911 57.071 58.000 -0.032 0.000 1.355 100 F CB -0.051 38.932 39.000 -0.029 0.000 1.026 100 F HN -0.279 nan 8.300 nan 0.000 0.536 101 S N 1.563 117.137 115.700 -0.210 0.000 2.537 101 S HA 0.348 4.818 4.470 -0.001 0.000 0.275 101 S C -1.232 173.327 174.600 -0.069 0.000 1.272 101 S CA -1.122 56.991 58.200 -0.145 0.000 1.050 101 S CB 1.088 64.123 63.200 -0.275 0.000 0.961 101 S HN 0.012 nan 8.310 nan 0.000 0.496 102 P HA 0.017 nan 4.420 nan 0.000 0.216 102 P C 0.131 177.419 177.300 -0.020 0.000 1.153 102 P CA 0.819 63.910 63.100 -0.014 0.000 0.848 102 P CB 0.075 31.770 31.700 -0.008 0.000 0.787 103 L N 0.000 121.184 121.223 -0.064 0.000 2.949 103 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 103 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 103 L CB 0.000 41.899 42.059 -0.266 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502