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 1ffp_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N 0.795 121.390 120.570 0.043 0.000 4.481 1 I HA 0.135 4.305 4.170 0.000 0.000 0.353 1 I C 0.206 176.443 176.117 0.201 0.000 1.296 1 I CA -0.025 61.327 61.300 0.085 0.000 1.228 1 I CB 0.518 38.585 38.000 0.112 0.000 1.725 1 I HN 0.359 nan 8.210 nan 0.000 0.608 2 Q N 2.042 121.935 119.800 0.156 0.000 3.022 2 Q HA 0.635 4.975 4.340 0.000 0.000 0.313 2 Q C -0.971 175.157 176.000 0.213 0.000 1.018 2 Q CA -0.812 55.151 55.803 0.267 0.000 0.799 2 Q CB 3.004 31.890 28.738 0.248 0.000 1.498 2 Q HN 0.075 nan 8.270 nan 0.000 0.494 3 K N 0.143 120.721 120.400 0.295 0.000 2.584 3 K HA 0.194 4.514 4.320 0.000 0.000 0.260 3 K C -1.472 175.263 176.600 0.225 0.000 0.949 3 K CA -0.166 56.248 56.287 0.210 0.000 0.888 3 K CB 1.944 34.547 32.500 0.171 0.000 1.330 3 K HN 0.683 nan 8.250 nan 0.000 0.432 4 T N 6.420 121.075 114.554 0.168 0.000 2.778 4 T HA 0.047 4.397 4.350 0.000 0.000 0.282 4 T C -2.250 172.513 174.700 0.104 0.000 0.983 4 T CA -0.256 61.926 62.100 0.138 0.000 1.193 4 T CB 0.075 69.002 68.868 0.100 0.000 0.938 4 T HN 0.352 nan 8.240 nan 0.000 0.523 5 P HA 0.081 nan 4.420 nan 0.000 0.269 5 P C -0.628 176.697 177.300 0.042 0.000 1.209 5 P CA -0.385 62.739 63.100 0.042 0.000 0.776 5 P CB 0.703 32.325 31.700 -0.129 0.000 0.876 6 Q N 2.294 122.127 119.800 0.055 0.000 2.316 6 Q HA 0.536 4.876 4.340 0.000 0.000 0.264 6 Q C -0.060 175.960 176.000 0.032 0.000 0.987 6 Q CA -0.575 55.253 55.803 0.042 0.000 0.852 6 Q CB 1.953 30.716 28.738 0.042 0.000 1.287 6 Q HN 0.490 nan 8.270 nan 0.000 0.448 7 I N 1.342 121.941 120.570 0.049 0.000 2.530 7 I HA 0.344 4.514 4.170 0.000 0.000 0.297 7 I C -0.117 176.080 176.117 0.133 0.000 1.011 7 I CA -0.572 60.771 61.300 0.071 0.000 1.107 7 I CB 1.918 39.941 38.000 0.037 0.000 1.285 7 I HN 0.282 nan 8.210 nan 0.000 0.436 8 Q N 4.763 124.694 119.800 0.218 0.000 2.350 8 Q HA 0.427 4.768 4.340 0.000 0.000 0.255 8 Q C -1.591 174.662 176.000 0.423 0.000 0.951 8 Q CA -0.479 55.506 55.803 0.304 0.000 0.751 8 Q CB 2.728 31.665 28.738 0.332 0.000 1.296 8 Q HN 0.453 nan 8.270 nan 0.000 0.453 9 V N 4.536 124.650 119.914 0.333 0.000 2.481 9 V HA 0.585 4.705 4.120 0.000 0.000 0.286 9 V C -0.742 175.604 176.094 0.421 0.000 1.042 9 V CA -0.316 62.122 62.300 0.230 0.000 0.928 9 V CB 0.407 32.326 31.823 0.161 0.000 0.986 9 V HN 0.698 nan 8.190 nan 0.000 0.462 10 Y N 1.201 121.490 120.300 -0.018 0.000 2.687 10 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 10 Y C -0.427 175.342 175.900 -0.218 0.000 1.189 10 Y CA -1.303 56.829 58.100 0.054 0.000 1.097 10 Y CB 0.610 39.142 38.460 0.120 0.000 1.342 10 Y HN 0.595 nan 8.280 nan 0.000 0.461 11 S N 1.973 117.647 115.700 -0.045 0.000 2.586 11 S HA 0.409 4.879 4.470 0.000 0.000 0.274 11 S C 0.881 175.478 174.600 -0.006 0.000 1.281 11 S CA -0.347 57.752 58.200 -0.169 0.000 1.035 11 S CB 2.036 65.314 63.200 0.129 0.000 0.962 11 S HN 1.064 nan 8.310 nan 0.000 0.512 12 R N 1.091 121.490 120.500 -0.168 0.000 2.070 12 R HA -0.065 4.275 4.340 0.000 0.000 0.233 12 R C 0.107 176.270 176.300 -0.227 0.000 1.137 12 R CA 1.125 57.076 56.100 -0.249 0.000 0.945 12 R CB -0.290 29.699 30.300 -0.519 0.000 0.845 12 R HN 0.795 nan 8.270 nan 0.000 0.430 13 H N 0.985 120.111 119.070 0.093 0.000 2.472 13 H HA 0.274 4.830 4.556 0.000 0.000 0.335 13 H C -2.203 173.205 175.328 0.133 0.000 1.136 13 H CA -2.943 53.160 56.048 0.091 0.000 1.264 13 H CB 0.914 30.713 29.762 0.062 0.000 1.486 13 H HN 0.218 nan 8.280 nan 0.000 0.517 14 P HA -0.032 nan 4.420 nan 0.000 0.260 14 P C -2.457 174.972 177.300 0.216 0.000 1.172 14 P CA -0.794 62.426 63.100 0.200 0.000 0.760 14 P CB -0.346 31.435 31.700 0.135 0.000 0.773 15 P HA 0.019 nan 4.420 nan 0.000 0.260 15 P C -0.475 176.916 177.300 0.151 0.000 1.185 15 P CA 0.791 64.071 63.100 0.299 0.000 0.763 15 P CB 0.449 32.425 31.700 0.460 0.000 0.776 16 E N 2.794 123.046 120.200 0.087 0.000 2.267 16 E HA 0.194 4.544 4.350 0.000 0.000 0.248 16 E C -0.421 176.178 176.600 -0.002 0.000 0.899 16 E CA -0.667 55.754 56.400 0.036 0.000 0.764 16 E CB 0.700 30.412 29.700 0.020 0.000 1.227 16 E HN 0.420 nan 8.360 nan 0.000 0.421 17 N N 1.680 120.387 118.700 0.012 0.000 2.131 17 N HA -0.135 4.605 4.740 0.000 0.000 0.276 17 N C 1.175 176.673 175.510 -0.020 0.000 1.295 17 N CA 1.376 54.427 53.050 0.001 0.000 0.818 17 N CB 0.325 38.822 38.487 0.017 0.000 1.049 17 N HN 0.846 nan 8.380 nan 0.000 0.484 18 G N 2.344 111.120 108.800 -0.039 0.000 2.708 18 G HA2 -0.360 3.600 3.960 0.000 0.000 0.229 18 G HA3 -0.360 3.600 3.960 0.000 0.000 0.229 18 G C -0.012 174.850 174.900 -0.063 0.000 1.236 18 G CA -0.011 45.065 45.100 -0.040 0.000 0.749 18 G HN 0.557 nan 8.290 nan 0.000 0.515 19 K N 2.382 122.746 120.400 -0.060 0.000 2.448 19 K HA 0.336 4.656 4.320 0.000 0.000 0.278 19 K C -2.016 174.522 176.600 -0.104 0.000 1.009 19 K CA -1.096 55.155 56.287 -0.061 0.000 0.995 19 K CB 0.538 33.015 32.500 -0.038 0.000 0.917 19 K HN 0.211 nan 8.250 nan 0.000 0.481 20 P HA -0.041 nan 4.420 nan 0.000 0.272 20 P C -0.614 176.645 177.300 -0.069 0.000 1.243 20 P CA 0.135 63.185 63.100 -0.083 0.000 0.803 20 P CB 0.473 32.159 31.700 -0.022 0.000 0.974 21 N N -1.031 117.661 118.700 -0.013 0.000 4.409 21 N HA 0.220 4.961 4.740 0.000 0.000 0.208 21 N C -1.939 173.757 175.510 0.310 0.000 1.233 21 N CA -0.436 52.702 53.050 0.147 0.000 0.881 21 N CB 0.513 39.033 38.487 0.055 0.000 1.507 21 N HN 0.121 nan 8.380 nan 0.000 0.511 22 I N 1.883 122.571 120.570 0.196 0.000 2.354 22 I HA 0.341 4.511 4.170 0.000 0.000 0.292 22 I C -0.255 175.689 176.117 -0.289 0.000 0.989 22 I CA -0.878 60.429 61.300 0.012 0.000 1.188 22 I CB 1.457 39.409 38.000 -0.080 0.000 1.342 22 I HN 0.371 nan 8.210 nan 0.000 0.457 23 L N 8.334 129.207 121.223 -0.583 0.000 2.292 23 L HA 0.429 4.769 4.340 0.000 0.000 0.284 23 L C -0.417 176.091 176.870 -0.603 0.000 1.065 23 L CA 0.155 54.391 54.840 -1.007 0.000 0.806 23 L CB 0.481 41.732 42.059 -1.347 0.000 1.175 23 L HN 0.500 nan 8.230 nan 0.000 0.431 24 N N 3.340 121.601 118.700 -0.731 0.000 2.370 24 N HA 0.418 5.158 4.740 0.000 0.000 0.303 24 N C -1.492 173.713 175.510 -0.508 0.000 1.103 24 N CA -0.363 52.309 53.050 -0.630 0.000 0.848 24 N CB 1.967 39.834 38.487 -1.034 0.000 1.235 24 N HN 0.598 nan 8.380 nan 0.000 0.496 25 c N 3.174 121.657 118.600 -0.195 0.000 2.455 25 c HA 0.346 4.916 4.570 0.000 0.000 0.321 25 c C -1.012 173.171 174.090 0.154 0.000 1.102 25 c CA -0.749 55.562 56.329 -0.031 0.000 1.413 25 c CB -1.389 41.090 42.510 -0.050 0.000 1.952 25 c HN 0.665 nan 8.230 nan 0.000 0.428 26 Y N 6.008 126.385 120.300 0.129 0.000 2.477 26 Y HA 0.589 5.139 4.550 0.000 0.000 0.349 26 Y C -0.238 175.767 175.900 0.175 0.000 0.977 26 Y CA -0.229 57.993 58.100 0.203 0.000 1.214 26 Y CB 0.789 39.441 38.460 0.320 0.000 1.124 26 Y HN 0.533 nan 8.280 nan 0.000 0.521 27 V N 6.096 126.013 119.914 0.005 0.000 2.472 27 V HA 0.620 4.740 4.120 0.000 0.000 0.290 27 V C 0.121 176.233 176.094 0.030 0.000 1.037 27 V CA -0.464 61.817 62.300 -0.032 0.000 0.908 27 V CB 1.459 33.209 31.823 -0.120 0.000 0.985 27 V HN 0.821 nan 8.190 nan 0.000 0.454 28 T N 2.429 117.030 114.554 0.078 0.000 2.816 28 T HA 0.501 4.851 4.350 0.000 0.000 0.299 28 T C -0.324 174.493 174.700 0.195 0.000 1.230 28 T CA -0.052 62.111 62.100 0.107 0.000 1.007 28 T CB 1.745 70.472 68.868 -0.236 0.000 1.289 28 T HN 0.601 nan 8.240 nan 0.000 0.508 29 Q N -0.428 119.430 119.800 0.096 0.000 2.424 29 Q HA -0.119 4.221 4.340 0.000 0.000 0.234 29 Q C -0.533 175.555 176.000 0.146 0.000 0.748 29 Q CA 1.565 57.421 55.803 0.089 0.000 1.286 29 Q CB -2.432 26.354 28.738 0.080 0.000 1.494 29 Q HN 0.627 nan 8.270 nan 0.000 0.683 30 F N -1.713 118.262 119.950 0.043 0.000 2.450 30 F HA 0.884 5.411 4.527 0.000 0.000 0.328 30 F C 0.217 176.157 175.800 0.234 0.000 1.068 30 F CA -0.793 57.184 58.000 -0.039 0.000 1.007 30 F CB 1.431 40.161 39.000 -0.450 0.000 1.251 30 F HN 0.061 nan 8.300 nan 0.000 0.492 31 H N 0.065 119.357 119.070 0.370 0.000 3.120 31 H HA 0.285 4.841 4.556 0.000 0.000 0.314 31 H C -3.297 172.343 175.328 0.521 0.000 1.151 31 H CA -1.610 54.671 56.048 0.388 0.000 1.404 31 H CB 2.366 32.292 29.762 0.274 0.000 2.031 31 H HN 0.375 nan 8.280 nan 0.000 0.513 32 P HA 0.096 nan 4.420 nan 0.000 0.271 32 P C -2.326 174.868 177.300 -0.176 0.000 1.244 32 P CA -1.029 62.003 63.100 -0.113 0.000 0.793 32 P CB 0.326 32.053 31.700 0.044 0.000 0.984 33 P HA 0.047 nan 4.420 nan 0.000 0.235 33 P C -0.742 176.273 177.300 -0.474 0.000 1.725 33 P CA 0.606 63.228 63.100 -0.797 0.000 0.894 33 P CB -0.283 30.361 31.700 -1.760 0.000 1.704 34 H N 0.543 119.620 119.070 0.012 0.000 2.539 34 H HA 0.514 5.070 4.556 0.000 0.000 0.332 34 H C -0.118 175.249 175.328 0.065 0.000 1.031 34 H CA -0.621 55.418 56.048 -0.016 0.000 1.206 34 H CB 2.144 31.867 29.762 -0.065 0.000 1.446 34 H HN 0.174 nan 8.280 nan 0.000 0.496 35 I N 1.640 122.260 120.570 0.083 0.000 2.841 35 I HA 0.156 4.326 4.170 0.000 0.000 0.298 35 I C -1.047 175.036 176.117 -0.057 0.000 1.304 35 I CA -0.520 60.773 61.300 -0.013 0.000 1.019 35 I CB 3.172 40.953 38.000 -0.366 0.000 1.282 35 I HN 0.491 nan 8.210 nan 0.000 0.432 36 E N 6.717 126.879 120.200 -0.063 0.000 2.165 36 E HA 0.589 4.939 4.350 0.000 0.000 0.266 36 E C -1.597 174.952 176.600 -0.085 0.000 0.889 36 E CA -0.548 55.815 56.400 -0.062 0.000 0.756 36 E CB 1.548 31.223 29.700 -0.042 0.000 1.131 36 E HN 0.399 nan 8.360 nan 0.000 0.411 37 I N 3.388 123.905 120.570 -0.088 0.000 2.465 37 I HA 0.321 4.491 4.170 0.000 0.000 0.291 37 I C -0.321 175.751 176.117 -0.075 0.000 1.014 37 I CA -0.649 60.596 61.300 -0.091 0.000 1.093 37 I CB 1.937 39.876 38.000 -0.101 0.000 1.267 37 I HN 0.400 nan 8.210 nan 0.000 0.431 38 Q N 5.984 125.740 119.800 -0.073 0.000 2.423 38 Q HA 0.656 4.996 4.340 0.000 0.000 0.278 38 Q C -1.306 174.651 176.000 -0.071 0.000 1.097 38 Q CA -0.920 54.844 55.803 -0.065 0.000 0.809 38 Q CB 3.462 32.167 28.738 -0.055 0.000 1.391 38 Q HN 0.536 nan 8.270 nan 0.000 0.428 39 M N 3.296 122.858 119.600 -0.063 0.000 2.125 39 M HA 0.438 4.918 4.480 0.000 0.000 0.321 39 M C -1.075 175.202 176.300 -0.038 0.000 0.983 39 M CA -0.468 54.796 55.300 -0.059 0.000 0.934 39 M CB 0.952 33.512 32.600 -0.067 0.000 1.542 39 M HN 0.358 nan 8.290 nan 0.000 0.424 40 L N 2.826 124.024 121.223 -0.043 0.000 2.343 40 L HA 0.559 4.899 4.340 0.000 0.000 0.275 40 L C 0.124 176.950 176.870 -0.073 0.000 1.056 40 L CA -0.638 54.177 54.840 -0.042 0.000 0.804 40 L CB 1.075 43.112 42.059 -0.037 0.000 1.203 40 L HN 0.651 nan 8.230 nan 0.000 0.440 41 K N 3.280 123.602 120.400 -0.130 0.000 2.579 41 K HA 0.238 4.558 4.320 0.000 0.000 0.225 41 K C -0.751 175.740 176.600 -0.181 0.000 0.992 41 K CA -0.396 55.695 56.287 -0.327 0.000 1.018 41 K CB 0.299 32.611 32.500 -0.313 0.000 1.249 41 K HN 0.697 nan 8.250 nan 0.000 0.489 42 N N 2.985 121.617 118.700 -0.113 0.000 2.771 42 N HA -0.163 4.577 4.740 0.000 0.000 0.249 42 N C 0.504 176.020 175.510 0.011 0.000 1.069 42 N CA 1.093 54.128 53.050 -0.026 0.000 0.688 42 N CB -1.174 37.284 38.487 -0.048 0.000 0.928 42 N HN 1.067 nan 8.380 nan 0.000 0.551 43 G N -0.094 108.738 108.800 0.054 0.000 2.270 43 G HA2 -0.403 3.557 3.960 0.000 0.000 0.268 43 G HA3 -0.403 3.557 3.960 0.000 0.000 0.268 43 G C 0.137 175.044 174.900 0.011 0.000 0.982 43 G CA 1.307 46.438 45.100 0.052 0.000 0.628 43 G HN 0.654 nan 8.290 nan 0.000 0.544 44 K N 1.275 121.668 120.400 -0.011 0.000 2.285 44 K HA 0.394 4.714 4.320 0.000 0.000 0.286 44 K C 0.861 177.446 176.600 -0.027 0.000 1.072 44 K CA -0.634 55.642 56.287 -0.019 0.000 0.913 44 K CB 0.367 32.853 32.500 -0.024 0.000 1.067 44 K HN 0.272 nan 8.250 nan 0.000 0.479 45 K N 5.037 125.425 120.400 -0.021 0.000 2.550 45 K HA -0.069 4.251 4.320 0.000 0.000 0.280 45 K C -0.602 175.985 176.600 -0.021 0.000 0.987 45 K CA 0.297 56.570 56.287 -0.024 0.000 1.048 45 K CB 0.337 32.824 32.500 -0.022 0.000 0.879 45 K HN 0.573 nan 8.250 nan 0.000 0.491 46 I N 7.719 128.277 120.570 -0.020 0.000 2.331 46 I HA 0.209 4.379 4.170 0.000 0.000 0.292 46 I C -1.377 174.733 176.117 -0.012 0.000 0.998 46 I CA -2.342 58.954 61.300 -0.006 0.000 1.267 46 I CB 1.367 39.374 38.000 0.012 0.000 1.386 46 I HN 0.734 nan 8.210 nan 0.000 0.476 47 P HA 0.026 nan 4.420 nan 0.000 0.306 47 P C -0.813 176.476 177.300 -0.017 0.000 1.301 47 P CA -0.481 62.611 63.100 -0.012 0.000 0.744 47 P CB 0.238 31.934 31.700 -0.006 0.000 1.400 48 K N -1.312 119.075 120.400 -0.021 0.000 4.226 48 K HA -0.096 4.224 4.320 0.000 0.000 0.274 48 K C -0.560 176.011 176.600 -0.048 0.000 0.782 48 K CA 0.069 56.339 56.287 -0.029 0.000 0.692 48 K CB -1.798 30.694 32.500 -0.014 0.000 1.843 48 K HN 0.141 nan 8.250 nan 0.000 0.420 49 V N 2.230 122.102 119.914 -0.071 0.000 2.311 49 V HA 0.063 4.183 4.120 0.000 0.000 0.275 49 V C 0.609 176.599 176.094 -0.173 0.000 1.022 49 V CA -0.551 61.683 62.300 -0.110 0.000 0.830 49 V CB 1.143 32.910 31.823 -0.094 0.000 1.012 49 V HN 0.381 nan 8.190 nan 0.000 0.452 50 E N 4.846 124.877 120.200 -0.282 0.000 2.415 50 E HA 0.182 4.532 4.350 0.000 0.000 0.263 50 E C -0.350 175.957 176.600 -0.489 0.000 0.995 50 E CA -0.015 56.131 56.400 -0.423 0.000 0.915 50 E CB 0.556 29.885 29.700 -0.617 0.000 0.951 50 E HN 0.426 nan 8.360 nan 0.000 0.449 51 M N 2.290 121.739 119.600 -0.252 0.000 2.268 51 M HA 0.187 4.667 4.480 0.000 0.000 0.344 51 M C 0.206 176.492 176.300 -0.023 0.000 1.106 51 M CA -0.540 54.688 55.300 -0.120 0.000 1.010 51 M CB 1.288 33.854 32.600 -0.057 0.000 1.649 51 M HN 0.499 nan 8.290 nan 0.000 0.443 52 S N 1.684 117.443 115.700 0.098 0.000 2.652 52 S HA 0.404 4.874 4.470 0.000 0.000 0.267 52 S C -0.165 174.498 174.600 0.104 0.000 1.201 52 S CA -0.704 57.600 58.200 0.174 0.000 0.996 52 S CB 0.857 64.199 63.200 0.237 0.000 1.054 52 S HN 0.607 nan 8.310 nan 0.000 0.561 53 D N 0.675 121.131 120.400 0.094 0.000 2.302 53 D HA 0.250 4.890 4.640 0.000 0.000 0.248 53 D C -0.119 176.209 176.300 0.046 0.000 1.094 53 D CA -0.066 53.969 54.000 0.059 0.000 0.897 53 D CB 1.116 41.943 40.800 0.046 0.000 1.200 53 D HN 0.573 nan 8.370 nan 0.000 0.429 54 M N 1.062 120.680 119.600 0.030 0.000 2.247 54 M HA 0.232 4.712 4.480 0.000 0.000 0.326 54 M C -0.594 175.650 176.300 -0.093 0.000 1.134 54 M CA 0.462 55.765 55.300 0.004 0.000 1.136 54 M CB 0.590 33.224 32.600 0.058 0.000 1.454 54 M HN 0.231 nan 8.290 nan 0.000 0.467 55 S N 1.923 117.426 115.700 -0.329 0.000 2.615 55 S HA 0.727 5.198 4.470 0.000 0.000 0.269 55 S C -1.572 172.670 174.600 -0.596 0.000 1.161 55 S CA -0.778 57.117 58.200 -0.508 0.000 0.817 55 S CB 1.541 64.275 63.200 -0.777 0.000 1.131 55 S HN 0.669 nan 8.310 nan 0.000 0.467 56 F N -0.596 119.093 119.950 -0.434 0.000 2.588 56 F HA 0.879 5.406 4.527 0.000 0.000 0.310 56 F C -0.242 175.549 175.800 -0.015 0.000 1.082 56 F CA -0.784 56.987 58.000 -0.382 0.000 0.929 56 F CB 0.823 39.216 39.000 -1.011 0.000 1.254 56 F HN 0.431 nan 8.300 nan 0.000 0.455 57 S N 1.284 117.139 115.700 0.257 0.000 2.645 57 S HA 0.197 4.667 4.470 0.000 0.000 0.266 57 S C 0.944 175.556 174.600 0.021 0.000 1.258 57 S CA -0.610 57.646 58.200 0.094 0.000 0.990 57 S CB 0.982 64.206 63.200 0.039 0.000 0.967 57 S HN 0.822 nan 8.310 nan 0.000 0.556 58 K N 0.688 121.013 120.400 -0.125 0.000 2.585 58 K HA -0.097 4.223 4.320 0.000 0.000 0.194 58 K C 0.321 176.680 176.600 -0.402 0.000 1.037 58 K CA 1.272 57.392 56.287 -0.279 0.000 0.964 58 K CB -0.359 31.997 32.500 -0.241 0.000 0.787 58 K HN 0.605 nan 8.250 nan 0.000 0.488 59 D N -0.634 119.640 120.400 -0.211 0.000 2.342 59 D HA -0.094 4.546 4.640 0.000 0.000 0.221 59 D C -0.046 176.256 176.300 0.003 0.000 1.101 59 D CA -0.347 53.554 54.000 -0.164 0.000 0.837 59 D CB -0.424 40.347 40.800 -0.049 0.000 0.938 59 D HN 0.523 nan 8.370 nan 0.000 0.508 60 W N 0.315 121.626 121.300 0.019 0.000 1.133 60 W HA -0.324 4.336 4.660 0.000 0.000 0.228 60 W C 0.853 177.228 176.519 -0.240 0.000 0.949 60 W CA 0.576 57.846 57.345 -0.126 0.000 0.374 60 W CB -2.094 27.256 29.460 -0.183 0.000 1.948 60 W HN 0.177 nan 8.180 nan 0.000 1.281 61 S N 1.036 116.803 115.700 0.112 0.000 2.576 61 S HA 0.482 4.952 4.470 0.000 0.000 0.272 61 S C -0.359 174.151 174.600 -0.149 0.000 1.352 61 S CA -0.254 57.979 58.200 0.054 0.000 1.021 61 S CB 0.694 63.939 63.200 0.076 0.000 0.887 61 S HN 0.084 nan 8.310 nan 0.000 0.542 62 F N 0.660 120.397 119.950 -0.356 0.000 2.483 62 F HA 0.660 5.187 4.527 0.000 0.000 0.329 62 F C -0.012 175.349 175.800 -0.733 0.000 1.064 62 F CA -0.894 56.775 58.000 -0.552 0.000 0.986 62 F CB 1.262 39.777 39.000 -0.809 0.000 1.218 62 F HN 0.748 nan 8.300 nan 0.000 0.484 63 Y N 0.188 120.383 120.300 -0.175 0.000 2.581 63 Y HA 0.874 5.424 4.550 0.000 0.000 0.345 63 Y C -1.352 174.677 175.900 0.215 0.000 1.036 63 Y CA -1.927 56.173 58.100 0.000 0.000 1.042 63 Y CB 1.635 40.051 38.460 -0.073 0.000 1.289 63 Y HN 0.650 nan 8.280 nan 0.000 0.471 64 I N 1.684 122.490 120.570 0.394 0.000 2.947 64 I HA 0.472 4.642 4.170 0.000 0.000 0.301 64 I C -2.280 174.048 176.117 0.351 0.000 1.453 64 I CA -1.131 60.360 61.300 0.319 0.000 0.984 64 I CB 2.432 40.604 38.000 0.287 0.000 1.333 64 I HN 0.772 nan 8.210 nan 0.000 0.475 65 L N 5.857 127.280 121.223 0.334 0.000 2.316 65 L HA 0.808 5.148 4.340 0.000 0.000 0.280 65 L C -0.463 176.570 176.870 0.271 0.000 1.006 65 L CA -0.041 55.011 54.840 0.353 0.000 0.836 65 L CB 1.194 43.461 42.059 0.346 0.000 1.221 65 L HN 0.608 nan 8.230 nan 0.000 0.418 66 A N 3.963 126.875 122.820 0.153 0.000 2.310 66 A HA 0.758 5.078 4.320 0.000 0.000 0.299 66 A C -1.017 176.588 177.584 0.034 0.000 1.147 66 A CA -0.043 52.001 52.037 0.013 0.000 0.818 66 A CB 0.122 19.099 19.000 -0.038 0.000 1.096 66 A HN 0.998 nan 8.150 nan 0.000 0.495 67 H N -1.676 117.343 119.070 -0.086 0.000 3.068 67 H HA 0.807 5.363 4.556 0.000 0.000 0.342 67 H C -0.797 174.464 175.328 -0.111 0.000 1.284 67 H CA -0.122 55.843 56.048 -0.140 0.000 1.181 67 H CB 1.262 30.936 29.762 -0.145 0.000 1.898 67 H HN 0.655 nan 8.280 nan 0.000 0.540 68 T N 0.490 115.026 114.554 -0.030 0.000 2.840 68 T HA 0.336 4.686 4.350 0.000 0.000 0.317 68 T C -1.308 173.397 174.700 0.008 0.000 1.401 68 T CA -0.831 61.257 62.100 -0.021 0.000 1.028 68 T CB 1.563 70.404 68.868 -0.045 0.000 1.317 68 T HN 0.724 nan 8.240 nan 0.000 0.495 69 E N 1.791 122.030 120.200 0.066 0.000 2.354 69 E HA 0.561 4.911 4.350 0.000 0.000 0.269 69 E C -0.361 176.369 176.600 0.218 0.000 1.036 69 E CA -0.162 56.314 56.400 0.125 0.000 0.876 69 E CB 0.502 30.259 29.700 0.095 0.000 1.009 69 E HN 0.452 nan 8.360 nan 0.000 0.416 70 F N -1.152 118.744 119.950 -0.091 0.000 3.305 70 F HA 0.782 5.309 4.527 0.000 0.000 0.330 70 F C -1.138 174.595 175.800 -0.111 0.000 1.233 70 F CA -1.186 56.758 58.000 -0.094 0.000 0.962 70 F CB 0.969 39.796 39.000 -0.289 0.000 1.540 70 F HN 0.187 nan 8.300 nan 0.000 0.524 71 T N 2.647 116.620 114.554 -0.968 0.000 3.933 71 T HA 0.382 4.732 4.350 0.000 0.000 0.357 71 T C -3.094 171.146 174.700 -0.766 0.000 1.077 71 T CA -0.677 60.889 62.100 -0.890 0.000 1.082 71 T CB 1.981 70.679 68.868 -0.283 0.000 1.158 71 T HN 0.589 nan 8.240 nan 0.000 0.472 72 P HA 0.461 nan 4.420 nan 0.000 0.273 72 P C -0.755 176.573 177.300 0.047 0.000 1.250 72 P CA -0.196 62.847 63.100 -0.094 0.000 0.793 72 P CB 0.528 32.340 31.700 0.187 0.000 1.011 73 T N -3.412 111.247 114.554 0.174 0.000 4.412 73 T HA 0.102 4.452 4.350 0.000 0.000 0.341 73 T C 0.541 175.321 174.700 0.133 0.000 0.789 73 T CA -0.724 61.451 62.100 0.124 0.000 0.944 73 T CB -0.099 68.837 68.868 0.113 0.000 1.145 73 T HN 0.488 nan 8.240 nan 0.000 0.464 74 E N 1.739 121.992 120.200 0.090 0.000 2.980 74 E HA -0.412 3.938 4.350 0.000 0.000 0.225 74 E C 1.479 178.126 176.600 0.080 0.000 0.998 74 E CA 3.081 59.522 56.400 0.067 0.000 1.773 74 E CB -1.000 28.727 29.700 0.045 0.000 1.664 74 E HN 0.964 nan 8.360 nan 0.000 0.401 75 T N -2.609 112.000 114.554 0.091 0.000 3.040 75 T HA 0.128 4.478 4.350 0.000 0.000 0.266 75 T C 0.155 174.922 174.700 0.112 0.000 1.005 75 T CA -0.265 61.886 62.100 0.084 0.000 0.906 75 T CB 0.431 69.329 68.868 0.050 0.000 1.082 75 T HN -0.049 nan 8.240 nan 0.000 0.531 76 D N 3.277 123.783 120.400 0.176 0.000 2.422 76 D HA 0.118 4.758 4.640 0.000 0.000 0.227 76 D C -0.265 176.210 176.300 0.292 0.000 1.190 76 D CA 0.238 54.352 54.000 0.189 0.000 0.905 76 D CB 1.161 42.120 40.800 0.264 0.000 1.034 76 D HN 0.282 nan 8.370 nan 0.000 0.507 77 T N 2.944 117.587 114.554 0.149 0.000 2.851 77 T HA 0.188 4.538 4.350 0.000 0.000 0.298 77 T C -0.582 174.189 174.700 0.119 0.000 0.977 77 T CA -0.009 62.236 62.100 0.241 0.000 1.126 77 T CB 0.211 69.173 68.868 0.157 0.000 0.916 77 T HN 0.156 nan 8.240 nan 0.000 0.529 78 Y N 2.179 122.708 120.300 0.381 0.000 2.587 78 Y HA 0.775 5.325 4.550 -0.000 0.000 0.337 78 Y C 0.521 176.569 175.900 0.246 0.000 1.065 78 Y CA -0.753 57.513 58.100 0.277 0.000 1.126 78 Y CB 2.107 40.693 38.460 0.209 0.000 1.279 78 Y HN 1.001 nan 8.280 nan 0.000 0.489 79 A N -0.112 122.808 122.820 0.167 0.000 2.540 79 A HA 0.649 4.969 4.320 0.000 0.000 0.291 79 A C -1.988 175.530 177.584 -0.110 0.000 1.083 79 A CA -0.736 51.252 52.037 -0.080 0.000 0.650 79 A CB 0.983 19.680 19.000 -0.506 0.000 1.292 79 A HN 0.826 nan 8.150 nan 0.000 0.435 80 c N 0.307 118.810 118.600 -0.162 0.000 2.441 80 c HA 0.876 5.446 4.570 0.000 0.000 0.318 80 c C -0.240 173.769 174.090 -0.136 0.000 1.222 80 c CA -0.389 55.869 56.329 -0.118 0.000 1.474 80 c CB 0.756 43.220 42.510 -0.077 0.000 2.125 80 c HN 0.931 nan 8.230 nan 0.000 0.479 81 R N 4.356 124.791 120.500 -0.108 0.000 2.480 81 R HA 0.808 5.148 4.340 0.000 0.000 0.306 81 R C -1.730 174.523 176.300 -0.077 0.000 0.958 81 R CA -0.327 55.717 56.100 -0.094 0.000 0.861 81 R CB 1.584 31.835 30.300 -0.082 0.000 1.171 81 R HN 0.635 nan 8.270 nan 0.000 0.445 82 V N 4.345 124.218 119.914 -0.069 0.000 2.604 82 V HA 0.452 4.572 4.120 0.000 0.000 0.305 82 V C -0.677 175.392 176.094 -0.042 0.000 1.043 82 V CA -0.786 61.469 62.300 -0.075 0.000 0.888 82 V CB 1.973 33.736 31.823 -0.100 0.000 0.995 82 V HN 0.683 nan 8.190 nan 0.000 0.429 83 K N 3.132 123.512 120.400 -0.034 0.000 2.426 83 K HA 0.644 4.964 4.320 0.000 0.000 0.254 83 K C -1.712 174.919 176.600 0.053 0.000 0.936 83 K CA -0.631 55.657 56.287 0.002 0.000 0.801 83 K CB 1.501 33.992 32.500 -0.014 0.000 1.139 83 K HN 0.907 nan 8.250 nan 0.000 0.424 84 H N 1.832 120.874 119.070 -0.047 0.000 2.865 84 H HA 0.219 4.775 4.556 0.000 0.000 0.362 84 H C -0.621 174.715 175.328 0.013 0.000 1.114 84 H CA -0.533 55.499 56.048 -0.027 0.000 1.208 84 H CB 1.627 31.369 29.762 -0.033 0.000 1.727 84 H HN 0.638 nan 8.280 nan 0.000 0.534 85 D N 2.466 122.592 120.400 -0.457 0.000 2.413 85 D HA -0.061 4.579 4.640 0.000 0.000 0.262 85 D C 0.758 176.950 176.300 -0.179 0.000 1.254 85 D CA 1.068 54.907 54.000 -0.268 0.000 0.942 85 D CB -0.025 40.633 40.800 -0.237 0.000 0.937 85 D HN 0.525 nan 8.370 nan 0.000 0.508 86 S N -1.439 114.228 115.700 -0.056 0.000 2.589 86 S HA 0.109 4.579 4.470 0.000 0.000 0.235 86 S C 0.668 175.334 174.600 0.109 0.000 1.051 86 S CA -0.518 57.751 58.200 0.115 0.000 0.978 86 S CB 0.275 63.695 63.200 0.365 0.000 0.929 86 S HN 0.140 nan 8.310 nan 0.000 0.523 87 M N 0.721 120.376 119.600 0.093 0.000 2.383 87 M HA 0.827 5.307 4.480 0.000 0.000 0.325 87 M C 0.697 177.019 176.300 0.037 0.000 1.092 87 M CA -0.761 54.580 55.300 0.069 0.000 0.961 87 M CB 1.758 34.405 32.600 0.077 0.000 1.672 87 M HN -0.042 nan 8.290 nan 0.000 0.438 88 A N 1.342 124.180 122.820 0.029 0.000 2.178 88 A HA -0.008 4.312 4.320 0.000 0.000 0.218 88 A C 0.606 178.199 177.584 0.014 0.000 1.157 88 A CA 1.304 53.351 52.037 0.017 0.000 0.689 88 A CB -0.334 18.676 19.000 0.017 0.000 0.787 88 A HN 0.884 nan 8.150 nan 0.000 0.465 89 E N -0.676 119.535 120.200 0.019 0.000 2.390 89 E HA 0.359 4.709 4.350 0.000 0.000 0.280 89 E C -3.495 173.115 176.600 0.017 0.000 0.992 89 E CA -2.204 54.205 56.400 0.015 0.000 0.790 89 E CB 0.404 30.114 29.700 0.016 0.000 1.248 89 E HN 0.018 nan 8.360 nan 0.000 0.447 90 P HA 0.109 nan 4.420 nan 0.000 0.268 90 P C -0.640 176.662 177.300 0.003 0.000 1.205 90 P CA -0.062 63.039 63.100 0.002 0.000 0.771 90 P CB 0.880 32.575 31.700 -0.009 0.000 0.858 91 K N 1.494 121.892 120.400 -0.003 0.000 2.183 91 K HA 0.385 4.705 4.320 0.000 0.000 0.274 91 K C -0.668 175.913 176.600 -0.032 0.000 1.009 91 K CA -0.348 55.937 56.287 -0.003 0.000 0.888 91 K CB 0.700 33.203 32.500 0.004 0.000 1.078 91 K HN 0.354 nan 8.250 nan 0.000 0.459 92 T N 3.293 117.825 114.554 -0.038 0.000 2.815 92 T HA 0.292 4.642 4.350 0.000 0.000 0.289 92 T C -0.972 173.636 174.700 -0.153 0.000 1.000 92 T CA -0.767 61.259 62.100 -0.124 0.000 0.958 92 T CB 1.014 69.802 68.868 -0.134 0.000 0.944 92 T HN 0.432 nan 8.240 nan 0.000 0.442 93 V N 1.789 121.590 119.914 -0.189 0.000 2.495 93 V HA 0.717 4.837 4.120 0.000 0.000 0.298 93 V C -1.353 174.618 176.094 -0.205 0.000 1.031 93 V CA -1.068 61.173 62.300 -0.097 0.000 0.871 93 V CB 0.823 32.657 31.823 0.018 0.000 0.988 93 V HN 0.740 nan 8.190 nan 0.000 0.432 94 Y N 3.065 123.439 120.300 0.123 0.000 2.334 94 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 94 Y C 0.157 176.202 175.900 0.241 0.000 1.130 94 Y CA -0.049 58.154 58.100 0.172 0.000 1.163 94 Y CB 1.267 39.806 38.460 0.133 0.000 1.207 94 Y HN 0.927 nan 8.280 nan 0.000 0.471 95 W N 4.410 125.839 121.300 0.216 0.000 2.158 95 W HA 0.184 4.844 4.660 -0.000 0.000 0.339 95 W C -0.512 176.113 176.519 0.178 0.000 1.294 95 W CA -0.310 57.132 57.345 0.161 0.000 1.231 95 W CB 0.526 30.066 29.460 0.134 0.000 1.143 95 W HN 0.430 nan 8.180 nan 0.000 0.571 96 D N 5.386 125.564 120.400 -0.370 0.000 2.364 96 D HA 0.076 4.716 4.640 0.000 0.000 0.251 96 D C 1.515 177.392 176.300 -0.706 0.000 1.282 96 D CA -0.363 53.373 54.000 -0.439 0.000 0.927 96 D CB 0.689 41.415 40.800 -0.123 0.000 1.267 96 D HN 0.652 nan 8.370 nan 0.000 0.531 97 R N 1.642 121.409 120.500 -1.222 0.000 2.265 97 R HA -0.212 4.128 4.340 0.000 0.000 0.268 97 R C -0.219 175.937 176.300 -0.240 0.000 1.178 97 R CA 1.374 56.993 56.100 -0.801 0.000 1.005 97 R CB -0.392 29.534 30.300 -0.624 0.000 0.891 97 R HN 0.173 nan 8.270 nan 0.000 0.472 98 D N 0.487 120.768 120.400 -0.199 0.000 2.325 98 D HA 0.227 4.867 4.640 0.000 0.000 0.234 98 D C 0.620 176.901 176.300 -0.031 0.000 1.122 98 D CA 0.526 54.480 54.000 -0.078 0.000 0.850 98 D CB 0.172 40.930 40.800 -0.071 0.000 0.921 98 D HN 0.366 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.594 119.600 -0.010 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411