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 2zsw_1_F DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK TVYWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.101 176.000 0.169 0.000 1.003 2 Q CA 0.000 55.893 55.803 0.150 0.000 1.022 2 Q CB 0.000 28.819 28.738 0.136 0.000 1.108 3 K N 2.136 122.687 120.400 0.251 0.000 2.397 3 K HA 0.466 4.786 4.320 0.001 0.000 0.253 3 K C -0.914 175.786 176.600 0.168 0.000 0.932 3 K CA -0.827 55.575 56.287 0.191 0.000 0.795 3 K CB 1.989 34.599 32.500 0.184 0.000 1.159 3 K HN 0.629 nan 8.250 nan 0.000 0.424 4 T N 1.243 115.864 114.554 0.112 0.000 2.814 4 T HA 0.199 4.549 4.350 0.001 0.000 0.297 4 T C -2.256 172.467 174.700 0.039 0.000 0.956 4 T CA -1.735 60.402 62.100 0.061 0.000 1.123 4 T CB 0.204 69.110 68.868 0.064 0.000 0.902 4 T HN 0.235 nan 8.240 nan 0.000 0.528 5 P HA 0.159 nan 4.420 nan 0.000 0.271 5 P C -0.430 176.883 177.300 0.022 0.000 1.216 5 P CA -0.365 62.743 63.100 0.014 0.000 0.776 5 P CB 0.500 32.099 31.700 -0.167 0.000 0.881 6 Q N 2.235 122.063 119.800 0.048 0.000 2.241 6 Q HA 0.505 4.846 4.340 0.001 0.000 0.254 6 Q C 0.018 176.031 176.000 0.021 0.000 0.917 6 Q CA -0.338 55.485 55.803 0.033 0.000 0.919 6 Q CB 1.336 30.096 28.738 0.037 0.000 1.237 6 Q HN 0.457 nan 8.270 nan 0.000 0.434 7 I N 1.375 121.969 120.570 0.039 0.000 2.509 7 I HA 0.333 4.503 4.170 0.001 0.000 0.293 7 I C -0.112 176.080 176.117 0.124 0.000 1.020 7 I CA -0.612 60.722 61.300 0.057 0.000 1.088 7 I CB 1.824 39.842 38.000 0.029 0.000 1.267 7 I HN 0.260 nan 8.210 nan 0.000 0.430 8 Q N 4.640 124.564 119.800 0.207 0.000 2.285 8 Q HA 0.538 4.878 4.340 0.001 0.000 0.269 8 Q C -1.560 174.664 176.000 0.374 0.000 1.030 8 Q CA -0.686 55.308 55.803 0.319 0.000 0.788 8 Q CB 3.418 32.399 28.738 0.405 0.000 1.266 8 Q HN 0.410 nan 8.270 nan 0.000 0.438 9 V N 4.191 124.304 119.914 0.331 0.000 2.417 9 V HA 0.620 4.740 4.120 0.001 0.000 0.291 9 V C -0.989 175.346 176.094 0.401 0.000 1.024 9 V CA -0.591 61.835 62.300 0.210 0.000 0.861 9 V CB 0.378 32.307 31.823 0.176 0.000 0.985 9 V HN 0.729 nan 8.190 nan 0.000 0.436 10 Y N 1.670 122.026 120.300 0.093 0.000 2.641 10 Y HA 0.728 5.279 4.550 0.001 0.000 0.333 10 Y C -0.294 175.594 175.900 -0.019 0.000 1.174 10 Y CA -1.224 56.985 58.100 0.182 0.000 1.057 10 Y CB 0.813 39.364 38.460 0.153 0.000 1.322 10 Y HN 0.550 nan 8.280 nan 0.000 0.457 11 S N 1.318 117.169 115.700 0.251 0.000 2.646 11 S HA 0.430 4.901 4.470 0.001 0.000 0.276 11 S C 0.827 175.509 174.600 0.136 0.000 1.222 11 S CA -0.437 57.813 58.200 0.084 0.000 1.014 11 S CB 2.104 65.477 63.200 0.288 0.000 0.991 11 S HN 1.043 nan 8.310 nan 0.000 0.533 12 R N 0.490 120.969 120.500 -0.034 0.000 2.073 12 R HA 0.004 4.345 4.340 0.001 0.000 0.229 12 R C 0.030 176.164 176.300 -0.276 0.000 1.120 12 R CA 0.939 56.917 56.100 -0.203 0.000 0.967 12 R CB -0.116 29.933 30.300 -0.419 0.000 0.862 12 R HN 0.787 nan 8.270 nan 0.000 0.436 13 H N -0.267 118.866 119.070 0.105 0.000 2.670 13 H HA 0.366 4.922 4.556 0.001 0.000 0.361 13 H C -2.420 172.982 175.328 0.123 0.000 1.169 13 H CA -2.923 53.176 56.048 0.086 0.000 1.198 13 H CB 1.272 31.062 29.762 0.047 0.000 1.700 13 H HN 0.012 nan 8.280 nan 0.000 0.542 14 P HA 0.008 nan 4.420 nan 0.000 0.264 14 P C -2.311 175.104 177.300 0.191 0.000 1.193 14 P CA -0.707 62.505 63.100 0.188 0.000 0.763 14 P CB -0.235 31.539 31.700 0.124 0.000 0.810 15 P HA 0.132 nan 4.420 nan 0.000 0.271 15 P C -0.592 176.790 177.300 0.136 0.000 1.216 15 P CA 0.357 63.605 63.100 0.247 0.000 0.776 15 P CB 0.957 32.935 31.700 0.463 0.000 0.881 16 E N 1.851 122.095 120.200 0.073 0.000 2.302 16 E HA 0.169 4.520 4.350 0.001 0.000 0.263 16 E C -0.728 175.879 176.600 0.012 0.000 0.897 16 E CA -0.807 55.616 56.400 0.038 0.000 0.809 16 E CB 0.958 30.668 29.700 0.016 0.000 1.270 16 E HN 0.352 nan 8.360 nan 0.000 0.410 17 N N 1.231 119.951 118.700 0.032 0.000 2.301 17 N HA -0.023 4.717 4.740 0.001 0.000 0.267 17 N C 1.073 176.583 175.510 -0.001 0.000 1.304 17 N CA 1.679 54.745 53.050 0.026 0.000 0.851 17 N CB 0.791 39.304 38.487 0.043 0.000 1.070 17 N HN 0.947 nan 8.380 nan 0.000 0.483 18 G N 1.495 110.283 108.800 -0.020 0.000 2.217 18 G HA2 -0.264 3.696 3.960 0.001 0.000 0.246 18 G HA3 -0.264 3.696 3.960 0.001 0.000 0.246 18 G C -0.188 174.682 174.900 -0.049 0.000 0.990 18 G CA -0.088 44.997 45.100 -0.025 0.000 0.627 18 G HN 0.546 nan 8.290 nan 0.000 0.522 19 K N 1.964 122.322 120.400 -0.070 0.000 2.185 19 K HA 0.471 4.792 4.320 0.001 0.000 0.269 19 K C -2.572 173.946 176.600 -0.135 0.000 0.987 19 K CA -1.839 54.401 56.287 -0.078 0.000 0.865 19 K CB 2.520 34.986 32.500 -0.057 0.000 1.090 19 K HN 0.126 nan 8.250 nan 0.000 0.450 20 P HA 0.032 nan 4.420 nan 0.000 0.269 20 P C -0.692 176.543 177.300 -0.108 0.000 1.209 20 P CA -0.027 62.993 63.100 -0.133 0.000 0.776 20 P CB 0.748 32.413 31.700 -0.058 0.000 0.876 21 N N 1.199 119.820 118.700 -0.132 0.000 3.439 21 N HA 0.499 5.239 4.740 0.001 0.000 0.313 21 N C -1.611 173.977 175.510 0.130 0.000 1.598 21 N CA -0.555 52.497 53.050 0.004 0.000 0.830 21 N CB 1.106 39.508 38.487 -0.142 0.000 1.849 21 N HN 0.238 nan 8.380 nan 0.000 0.598 22 I N 1.375 122.064 120.570 0.199 0.000 2.569 22 I HA 0.354 4.524 4.170 0.001 0.000 0.290 22 I C -1.006 175.077 176.117 -0.057 0.000 1.088 22 I CA -0.690 60.682 61.300 0.121 0.000 1.047 22 I CB 2.396 40.394 38.000 -0.003 0.000 1.237 22 I HN 0.359 nan 8.210 nan 0.000 0.421 23 L N 7.329 128.301 121.223 -0.417 0.000 2.275 23 L HA 0.532 4.872 4.340 0.001 0.000 0.288 23 L C -0.756 175.774 176.870 -0.566 0.000 1.046 23 L CA 0.061 54.375 54.840 -0.876 0.000 0.805 23 L CB 0.621 41.695 42.059 -1.642 0.000 1.193 23 L HN 0.472 nan 8.230 nan 0.000 0.426 24 N N 3.714 122.025 118.700 -0.648 0.000 2.400 24 N HA 0.313 5.053 4.740 0.001 0.000 0.288 24 N C -1.330 173.864 175.510 -0.527 0.000 1.024 24 N CA -0.307 52.369 53.050 -0.623 0.000 0.894 24 N CB 1.807 39.642 38.487 -1.088 0.000 1.173 24 N HN 0.593 nan 8.380 nan 0.000 0.487 25 c N 4.125 122.574 118.600 -0.252 0.000 2.271 25 c HA 0.392 4.963 4.570 0.001 0.000 0.323 25 c C -0.817 173.321 174.090 0.080 0.000 1.245 25 c CA -0.683 55.588 56.329 -0.096 0.000 1.548 25 c CB -1.511 40.946 42.510 -0.089 0.000 2.214 25 c HN 0.634 nan 8.230 nan 0.000 0.477 26 Y N 5.921 126.243 120.300 0.037 0.000 2.417 26 Y HA 0.626 5.177 4.550 0.001 0.000 0.336 26 Y C -0.600 175.388 175.900 0.147 0.000 0.961 26 Y CA -0.614 57.570 58.100 0.139 0.000 1.215 26 Y CB 1.034 39.670 38.460 0.293 0.000 1.120 26 Y HN 0.490 nan 8.280 nan 0.000 0.499 27 V N 6.539 126.402 119.914 -0.084 0.000 2.384 27 V HA 0.579 4.700 4.120 0.001 0.000 0.287 27 V C -0.064 176.049 176.094 0.032 0.000 1.020 27 V CA -0.348 61.923 62.300 -0.049 0.000 0.850 27 V CB 1.356 33.136 31.823 -0.071 0.000 0.987 27 V HN 0.863 nan 8.190 nan 0.000 0.436 28 T N 0.911 115.484 114.554 0.032 0.000 2.864 28 T HA 0.549 4.899 4.350 0.001 0.000 0.289 28 T C -0.169 174.651 174.700 0.201 0.000 1.082 28 T CA -0.587 61.557 62.100 0.073 0.000 1.009 28 T CB 2.007 70.777 68.868 -0.164 0.000 1.234 28 T HN 0.534 nan 8.240 nan 0.000 0.526 29 Q N -0.715 119.145 119.800 0.100 0.000 2.489 29 Q HA -0.155 4.186 4.340 0.001 0.000 0.259 29 Q C -0.501 175.585 176.000 0.142 0.000 0.934 29 Q CA 0.850 56.707 55.803 0.091 0.000 1.131 29 Q CB -2.480 26.308 28.738 0.083 0.000 1.472 29 Q HN 0.822 nan 8.270 nan 0.000 0.560 30 F N -1.224 118.761 119.950 0.059 0.000 2.450 30 F HA 0.868 5.396 4.527 0.001 0.000 0.328 30 F C 0.153 176.099 175.800 0.243 0.000 1.068 30 F CA -0.957 57.028 58.000 -0.025 0.000 1.007 30 F CB 1.324 40.106 39.000 -0.364 0.000 1.251 30 F HN 0.031 nan 8.300 nan 0.000 0.492 31 H N 0.982 120.268 119.070 0.361 0.000 3.153 31 H HA 0.269 4.825 4.556 0.001 0.000 0.323 31 H C -3.096 172.510 175.328 0.463 0.000 1.096 31 H CA -1.406 54.883 56.048 0.401 0.000 1.385 31 H CB 2.763 32.688 29.762 0.271 0.000 2.027 31 H HN 0.491 nan 8.280 nan 0.000 0.499 32 P HA 0.110 nan 4.420 nan 0.000 0.273 32 P C -2.235 175.043 177.300 -0.037 0.000 1.250 32 P CA -1.065 62.084 63.100 0.082 0.000 0.793 32 P CB 0.754 32.487 31.700 0.055 0.000 1.011 33 P HA -0.044 nan 4.420 nan 0.000 0.236 33 P C 0.422 177.659 177.300 -0.104 0.000 1.177 33 P CA 0.974 63.593 63.100 -0.802 0.000 0.773 33 P CB -0.318 30.347 31.700 -1.725 0.000 0.878 34 H N 0.726 119.722 119.070 -0.124 0.000 2.899 34 H HA 0.436 4.992 4.556 0.001 0.000 0.303 34 H C -0.425 174.896 175.328 -0.011 0.000 1.042 34 H CA 0.203 56.208 56.048 -0.072 0.000 1.479 34 H CB -0.396 29.298 29.762 -0.113 0.000 1.493 34 H HN -0.038 nan 8.280 nan 0.000 0.534 35 I N 3.307 123.547 120.570 -0.550 0.000 2.802 35 I HA 0.512 4.683 4.170 0.001 0.000 0.298 35 I C -1.073 174.746 176.117 -0.497 0.000 1.176 35 I CA -0.478 60.554 61.300 -0.446 0.000 1.025 35 I CB 1.858 39.560 38.000 -0.497 0.000 1.243 35 I HN 0.749 nan 8.210 nan 0.000 0.424 36 E N 6.980 126.971 120.200 -0.348 0.000 2.165 36 E HA 0.689 5.040 4.350 0.001 0.000 0.266 36 E C -1.420 175.075 176.600 -0.176 0.000 0.889 36 E CA -0.420 55.844 56.400 -0.227 0.000 0.756 36 E CB 1.935 31.539 29.700 -0.160 0.000 1.131 36 E HN 0.525 nan 8.360 nan 0.000 0.411 37 I N 2.760 123.241 120.570 -0.148 0.000 2.410 37 I HA 0.278 4.448 4.170 0.001 0.000 0.286 37 I C -0.018 176.037 176.117 -0.104 0.000 1.009 37 I CA -0.487 60.735 61.300 -0.129 0.000 1.111 37 I CB 1.936 39.860 38.000 -0.126 0.000 1.262 37 I HN 0.575 nan 8.210 nan 0.000 0.443 38 Q N 6.274 126.016 119.800 -0.097 0.000 2.301 38 Q HA 0.692 5.032 4.340 0.001 0.000 0.267 38 Q C -1.029 174.913 176.000 -0.097 0.000 1.035 38 Q CA -0.836 54.914 55.803 -0.087 0.000 0.856 38 Q CB 3.063 31.757 28.738 -0.073 0.000 1.337 38 Q HN 0.530 nan 8.270 nan 0.000 0.450 39 M N 2.674 122.219 119.600 -0.092 0.000 2.243 39 M HA 0.464 4.944 4.480 0.001 0.000 0.324 39 M C -1.226 175.038 176.300 -0.060 0.000 1.031 39 M CA -0.516 54.727 55.300 -0.095 0.000 0.949 39 M CB 1.301 33.829 32.600 -0.121 0.000 1.615 39 M HN 0.353 nan 8.290 nan 0.000 0.430 40 L N 2.915 124.103 121.223 -0.058 0.000 2.334 40 L HA 0.612 4.952 4.340 0.001 0.000 0.276 40 L C -0.300 176.562 176.870 -0.013 0.000 1.014 40 L CA -0.677 54.137 54.840 -0.043 0.000 0.815 40 L CB 1.832 43.845 42.059 -0.077 0.000 1.268 40 L HN 0.612 nan 8.230 nan 0.000 0.428 41 K N 2.959 123.336 120.400 -0.038 0.000 2.413 41 K HA 0.297 4.618 4.320 0.001 0.000 0.257 41 K C -0.447 176.068 176.600 -0.142 0.000 0.946 41 K CA -0.510 55.673 56.287 -0.173 0.000 0.823 41 K CB 0.778 33.203 32.500 -0.125 0.000 1.109 41 K HN 0.635 nan 8.250 nan 0.000 0.427 42 N N 3.228 121.834 118.700 -0.157 0.000 2.721 42 N HA -0.227 4.514 4.740 0.001 0.000 0.249 42 N C 0.574 176.076 175.510 -0.013 0.000 1.072 42 N CA 1.590 54.601 53.050 -0.065 0.000 0.710 42 N CB -1.279 37.162 38.487 -0.077 0.000 0.993 42 N HN 1.116 nan 8.380 nan 0.000 0.547 43 G N -1.334 107.470 108.800 0.008 0.000 2.241 43 G HA2 -0.357 3.603 3.960 0.001 0.000 0.244 43 G HA3 -0.357 3.603 3.960 0.001 0.000 0.244 43 G C 0.051 174.951 174.900 -0.001 0.000 0.998 43 G CA 0.760 45.872 45.100 0.021 0.000 0.621 43 G HN 0.623 nan 8.290 nan 0.000 0.519 44 K N 0.732 121.124 120.400 -0.014 0.000 2.138 44 K HA 0.556 4.877 4.320 0.001 0.000 0.263 44 K C 0.332 176.921 176.600 -0.017 0.000 0.965 44 K CA -0.803 55.476 56.287 -0.013 0.000 0.868 44 K CB 0.883 33.377 32.500 -0.010 0.000 1.083 44 K HN 0.096 nan 8.250 nan 0.000 0.443 45 K N 4.655 125.045 120.400 -0.017 0.000 2.436 45 K HA 0.053 4.373 4.320 0.001 0.000 0.282 45 K C -0.409 176.182 176.600 -0.015 0.000 1.044 45 K CA 0.127 56.401 56.287 -0.022 0.000 1.028 45 K CB 0.127 32.613 32.500 -0.023 0.000 0.919 45 K HN 0.451 nan 8.250 nan 0.000 0.474 46 I N 8.650 129.210 120.570 -0.016 0.000 2.505 46 I HA 0.039 4.209 4.170 0.001 0.000 0.287 46 I C -1.205 174.899 176.117 -0.022 0.000 1.104 46 I CA -1.591 59.705 61.300 -0.007 0.000 1.387 46 I CB 0.922 38.919 38.000 -0.005 0.000 1.404 46 I HN 0.731 nan 8.210 nan 0.000 0.528 47 P HA -0.132 nan 4.420 nan 0.000 0.216 47 P C 0.490 177.771 177.300 -0.031 0.000 1.153 47 P CA 1.076 64.164 63.100 -0.020 0.000 0.844 47 P CB 0.285 31.979 31.700 -0.010 0.000 0.787 48 K N 1.375 121.755 120.400 -0.033 0.000 2.300 48 K HA 0.345 4.666 4.320 0.001 0.000 0.264 48 K C -1.589 174.962 176.600 -0.081 0.000 1.083 48 K CA -0.424 55.834 56.287 -0.047 0.000 0.958 48 K CB 0.569 33.050 32.500 -0.032 0.000 1.318 48 K HN -0.173 nan 8.250 nan 0.000 0.448 49 V N 4.023 123.875 119.914 -0.104 0.000 2.483 49 V HA 0.251 4.371 4.120 0.001 0.000 0.297 49 V C -0.444 175.530 176.094 -0.201 0.000 1.027 49 V CA -0.886 61.319 62.300 -0.158 0.000 0.855 49 V CB 1.769 33.512 31.823 -0.132 0.000 0.995 49 V HN 0.723 nan 8.190 nan 0.000 0.424 50 E N 4.460 124.447 120.200 -0.354 0.000 2.319 50 E HA 0.582 4.933 4.350 0.001 0.000 0.268 50 E C -0.596 175.805 176.600 -0.332 0.000 1.050 50 E CA -0.385 55.782 56.400 -0.388 0.000 0.878 50 E CB 1.062 30.419 29.700 -0.571 0.000 1.066 50 E HN 0.473 nan 8.360 nan 0.000 0.406 51 M N 1.443 120.970 119.600 -0.122 0.000 2.393 51 M HA 0.291 4.771 4.480 0.001 0.000 0.316 51 M C -0.238 176.126 176.300 0.106 0.000 1.087 51 M CA -0.914 54.390 55.300 0.007 0.000 0.937 51 M CB 1.619 34.226 32.600 0.011 0.000 1.668 51 M HN 0.561 nan 8.290 nan 0.000 0.438 52 S N 0.962 116.771 115.700 0.182 0.000 2.600 52 S HA 0.239 4.709 4.470 0.001 0.000 0.265 52 S C -0.351 174.334 174.600 0.142 0.000 1.325 52 S CA -0.519 57.789 58.200 0.180 0.000 1.002 52 S CB 0.302 63.630 63.200 0.214 0.000 0.921 52 S HN 0.603 nan 8.310 nan 0.000 0.554 53 D N 0.788 121.260 120.400 0.120 0.000 2.400 53 D HA 0.235 4.876 4.640 0.001 0.000 0.238 53 D C 0.070 176.439 176.300 0.115 0.000 1.157 53 D CA 0.255 54.315 54.000 0.100 0.000 0.889 53 D CB 0.194 41.041 40.800 0.078 0.000 1.199 53 D HN 0.627 nan 8.370 nan 0.000 0.436 54 M N 1.485 121.149 119.600 0.107 0.000 2.233 54 M HA 0.240 4.720 4.480 0.001 0.000 0.350 54 M C -0.781 175.541 176.300 0.037 0.000 1.176 54 M CA 0.612 55.981 55.300 0.116 0.000 1.150 54 M CB 0.346 33.039 32.600 0.156 0.000 1.530 54 M HN 0.327 nan 8.290 nan 0.000 0.459 55 S N 3.459 119.061 115.700 -0.164 0.000 2.697 55 S HA 0.842 5.312 4.470 0.001 0.000 0.289 55 S C -1.158 173.083 174.600 -0.598 0.000 1.149 55 S CA -0.807 57.137 58.200 -0.427 0.000 0.850 55 S CB 1.486 64.312 63.200 -0.623 0.000 1.151 55 S HN 0.676 nan 8.310 nan 0.000 0.491 56 F N -1.139 118.436 119.950 -0.626 0.000 2.706 56 F HA 0.923 5.451 4.527 0.000 0.000 0.328 56 F C -0.369 175.211 175.800 -0.367 0.000 1.123 56 F CA -0.904 56.689 58.000 -0.679 0.000 0.978 56 F CB 0.827 39.260 39.000 -0.946 0.000 1.404 56 F HN 0.441 nan 8.300 nan 0.000 0.497 57 S N -0.166 115.557 115.700 0.039 0.000 2.689 57 S HA 0.342 4.812 4.470 0.001 0.000 0.306 57 S C 0.572 175.136 174.600 -0.060 0.000 1.104 57 S CA -0.921 57.283 58.200 0.007 0.000 0.973 57 S CB 1.870 65.113 63.200 0.071 0.000 1.121 57 S HN 0.695 nan 8.310 nan 0.000 0.523 58 K N 1.111 121.411 120.400 -0.166 0.000 2.189 58 K HA -0.196 4.124 4.320 0.001 0.000 0.207 58 K C 0.831 177.095 176.600 -0.561 0.000 1.046 58 K CA 1.862 57.956 56.287 -0.321 0.000 0.928 58 K CB -0.177 32.193 32.500 -0.218 0.000 0.720 58 K HN 0.613 nan 8.250 nan 0.000 0.458 59 D N -2.007 118.173 120.400 -0.366 0.000 2.358 59 D HA -0.083 4.557 4.640 0.001 0.000 0.224 59 D C -0.067 176.115 176.300 -0.198 0.000 1.123 59 D CA -0.147 53.638 54.000 -0.358 0.000 0.833 59 D CB -0.438 40.297 40.800 -0.110 0.000 0.946 59 D HN 0.448 nan 8.370 nan 0.000 0.505 60 W N -0.024 121.263 121.300 -0.022 0.000 1.131 60 W HA -0.299 4.361 4.660 0.000 0.000 0.231 60 W C 0.605 176.954 176.519 -0.283 0.000 0.958 60 W CA 0.438 57.652 57.345 -0.218 0.000 0.376 60 W CB -2.100 27.241 29.460 -0.198 0.000 1.959 60 W HN 0.173 nan 8.180 nan 0.000 1.226 61 S N 1.057 116.798 115.700 0.068 0.000 2.585 61 S HA 0.556 5.026 4.470 0.001 0.000 0.273 61 S C -0.425 174.008 174.600 -0.278 0.000 1.339 61 S CA -0.410 57.798 58.200 0.013 0.000 1.028 61 S CB 0.830 64.065 63.200 0.058 0.000 0.906 61 S HN 0.075 nan 8.310 nan 0.000 0.528 62 F N 1.445 121.133 119.950 -0.437 0.000 2.399 62 F HA 0.597 5.124 4.527 0.001 0.000 0.328 62 F C 0.160 175.535 175.800 -0.708 0.000 1.084 62 F CA -0.709 56.887 58.000 -0.674 0.000 1.053 62 F CB 1.221 39.632 39.000 -0.982 0.000 1.209 62 F HN 0.765 nan 8.300 nan 0.000 0.502 63 Y N 0.977 121.221 120.300 -0.094 0.000 2.581 63 Y HA 0.858 5.408 4.550 0.001 0.000 0.345 63 Y C -1.557 174.476 175.900 0.220 0.000 1.036 63 Y CA -1.630 56.506 58.100 0.060 0.000 1.042 63 Y CB 1.865 40.309 38.460 -0.027 0.000 1.289 63 Y HN 0.620 nan 8.280 nan 0.000 0.471 64 I N 2.738 123.628 120.570 0.532 0.000 2.842 64 I HA 0.466 4.637 4.170 0.001 0.000 0.297 64 I C -2.327 174.013 176.117 0.372 0.000 1.380 64 I CA -1.083 60.467 61.300 0.418 0.000 1.018 64 I CB 2.273 40.470 38.000 0.328 0.000 1.311 64 I HN 0.795 nan 8.210 nan 0.000 0.439 65 L N 7.005 128.441 121.223 0.355 0.000 2.319 65 L HA 0.859 5.199 4.340 0.001 0.000 0.281 65 L C -0.642 176.373 176.870 0.241 0.000 1.005 65 L CA -0.117 54.922 54.840 0.332 0.000 0.828 65 L CB 1.272 43.505 42.059 0.291 0.000 1.227 65 L HN 0.633 nan 8.230 nan 0.000 0.415 66 A N 4.114 127.020 122.820 0.143 0.000 2.292 66 A HA 0.757 5.077 4.320 0.001 0.000 0.319 66 A C -1.130 176.471 177.584 0.028 0.000 1.206 66 A CA -0.260 51.801 52.037 0.039 0.000 0.835 66 A CB 0.166 19.144 19.000 -0.038 0.000 1.164 66 A HN 0.983 nan 8.150 nan 0.000 0.505 67 H N -1.131 117.870 119.070 -0.114 0.000 2.996 67 H HA 0.823 5.380 4.556 0.001 0.000 0.368 67 H C -0.703 174.537 175.328 -0.147 0.000 1.185 67 H CA -0.359 55.586 56.048 -0.170 0.000 1.160 67 H CB 1.748 31.419 29.762 -0.150 0.000 1.820 67 H HN 0.553 nan 8.280 nan 0.000 0.547 68 T N 0.716 115.187 114.554 -0.139 0.000 2.903 68 T HA 0.288 4.639 4.350 0.001 0.000 0.299 68 T C -0.993 173.673 174.700 -0.057 0.000 1.093 68 T CA -0.831 61.189 62.100 -0.135 0.000 1.002 68 T CB 1.587 70.354 68.868 -0.168 0.000 1.127 68 T HN 0.745 nan 8.240 nan 0.000 0.488 69 E N 2.224 122.431 120.200 0.012 0.000 2.316 69 E HA 0.501 4.851 4.350 0.001 0.000 0.275 69 E C -0.784 175.913 176.600 0.160 0.000 1.029 69 E CA -0.265 56.187 56.400 0.086 0.000 0.871 69 E CB 0.485 30.222 29.700 0.061 0.000 1.022 69 E HN 0.443 nan 8.360 nan 0.000 0.418 70 F N -0.586 119.264 119.950 -0.167 0.000 2.631 70 F HA 0.473 5.000 4.527 0.001 0.000 0.308 70 F C -1.003 174.720 175.800 -0.129 0.000 1.097 70 F CA -1.366 56.523 58.000 -0.185 0.000 0.952 70 F CB 1.064 39.801 39.000 -0.439 0.000 1.307 70 F HN 0.037 nan 8.300 nan 0.000 0.450 71 T N 4.952 119.349 114.554 -0.261 0.000 2.781 71 T HA 0.414 4.765 4.350 0.001 0.000 0.305 71 T C -2.673 171.825 174.700 -0.337 0.000 1.001 71 T CA -1.116 60.769 62.100 -0.359 0.000 0.950 71 T CB 0.732 69.529 68.868 -0.118 0.000 0.955 71 T HN 0.424 nan 8.240 nan 0.000 0.471 72 P HA 0.206 nan 4.420 nan 0.000 0.268 72 P C -0.281 177.076 177.300 0.094 0.000 1.205 72 P CA -0.112 62.917 63.100 -0.118 0.000 0.771 72 P CB 0.667 32.329 31.700 -0.063 0.000 0.858 73 T N 1.094 115.795 114.554 0.245 0.000 2.905 73 T HA 0.150 4.501 4.350 0.001 0.000 0.283 73 T C 1.179 175.987 174.700 0.179 0.000 1.031 73 T CA -0.196 62.006 62.100 0.170 0.000 1.002 73 T CB 1.483 70.444 68.868 0.155 0.000 1.200 73 T HN 0.332 nan 8.240 nan 0.000 0.560 74 E N 0.527 120.796 120.200 0.115 0.000 2.208 74 E HA -0.066 4.285 4.350 0.001 0.000 0.193 74 E C 1.682 178.340 176.600 0.097 0.000 0.988 74 E CA 1.512 57.968 56.400 0.093 0.000 0.828 74 E CB -0.002 29.732 29.700 0.057 0.000 0.763 74 E HN 0.740 nan 8.360 nan 0.000 0.478 75 T N -2.981 111.634 114.554 0.103 0.000 3.043 75 T HA 0.196 4.546 4.350 0.001 0.000 0.272 75 T C 0.095 174.847 174.700 0.086 0.000 0.990 75 T CA -0.547 61.600 62.100 0.079 0.000 0.897 75 T CB 0.090 68.987 68.868 0.048 0.000 1.111 75 T HN -0.153 nan 8.240 nan 0.000 0.529 76 D N 3.169 123.646 120.400 0.128 0.000 2.389 76 D HA 0.294 4.934 4.640 0.001 0.000 0.247 76 D C -0.288 176.060 176.300 0.080 0.000 1.128 76 D CA 0.582 54.612 54.000 0.049 0.000 0.884 76 D CB 1.422 42.257 40.800 0.058 0.000 1.194 76 D HN 0.199 nan 8.370 nan 0.000 0.441 77 T N 2.672 117.195 114.554 -0.052 0.000 2.771 77 T HA 0.394 4.745 4.350 0.001 0.000 0.281 77 T C -0.466 174.190 174.700 -0.073 0.000 0.982 77 T CA -0.471 61.692 62.100 0.106 0.000 0.978 77 T CB 0.464 69.425 68.868 0.155 0.000 0.930 77 T HN 0.123 nan 8.240 nan 0.000 0.447 78 Y N 1.000 121.476 120.300 0.292 0.000 2.468 78 Y HA 0.717 5.267 4.550 0.001 0.000 0.342 78 Y C 0.278 176.204 175.900 0.043 0.000 1.021 78 Y CA -0.964 57.198 58.100 0.104 0.000 1.079 78 Y CB 1.858 40.287 38.460 -0.052 0.000 1.226 78 Y HN 0.848 nan 8.280 nan 0.000 0.460 79 A N 0.756 123.568 122.820 -0.014 0.000 2.569 79 A HA 0.745 5.065 4.320 0.001 0.000 0.290 79 A C -1.700 175.773 177.584 -0.184 0.000 1.136 79 A CA -0.754 51.130 52.037 -0.255 0.000 0.710 79 A CB 1.262 19.727 19.000 -0.893 0.000 1.303 79 A HN 0.849 nan 8.150 nan 0.000 0.413 80 c N 0.480 118.969 118.600 -0.185 0.000 2.417 80 c HA 0.873 5.443 4.570 0.001 0.000 0.324 80 c C -0.100 173.907 174.090 -0.139 0.000 1.240 80 c CA -0.458 55.787 56.329 -0.139 0.000 1.632 80 c CB 0.543 42.993 42.510 -0.100 0.000 2.241 80 c HN 0.961 nan 8.230 nan 0.000 0.499 81 R N 4.257 124.685 120.500 -0.120 0.000 2.621 81 R HA 0.835 5.175 4.340 0.001 0.000 0.292 81 R C -2.026 174.217 176.300 -0.094 0.000 0.969 81 R CA -0.411 55.628 56.100 -0.101 0.000 0.887 81 R CB 1.757 32.002 30.300 -0.092 0.000 1.180 81 R HN 0.607 nan 8.270 nan 0.000 0.450 82 V N 2.726 122.589 119.914 -0.085 0.000 2.525 82 V HA 0.341 4.462 4.120 0.001 0.000 0.299 82 V C -0.741 175.308 176.094 -0.075 0.000 1.034 82 V CA -0.874 61.363 62.300 -0.105 0.000 0.863 82 V CB 1.677 33.422 31.823 -0.131 0.000 0.999 82 V HN 0.605 nan 8.190 nan 0.000 0.423 83 K N 3.975 124.325 120.400 -0.083 0.000 2.206 83 K HA 0.637 4.958 4.320 0.001 0.000 0.264 83 K C -1.080 175.499 176.600 -0.035 0.000 0.967 83 K CA -0.588 55.669 56.287 -0.050 0.000 0.844 83 K CB 1.153 33.619 32.500 -0.057 0.000 1.099 83 K HN 0.947 nan 8.250 nan 0.000 0.441 84 H N 1.722 120.729 119.070 -0.104 0.000 3.086 84 H HA 0.181 4.737 4.556 0.000 0.000 0.353 84 H C -0.061 175.257 175.328 -0.017 0.000 1.134 84 H CA -0.354 55.638 56.048 -0.094 0.000 1.248 84 H CB 2.354 32.036 29.762 -0.134 0.000 1.878 84 H HN 0.788 nan 8.280 nan 0.000 0.527 85 D N 2.053 122.173 120.400 -0.467 0.000 2.311 85 D HA -0.158 4.482 4.640 0.001 0.000 0.212 85 D C 1.700 178.001 176.300 0.002 0.000 0.972 85 D CA 1.844 55.739 54.000 -0.175 0.000 0.887 85 D CB 0.306 41.013 40.800 -0.155 0.000 0.915 85 D HN 0.522 nan 8.370 nan 0.000 0.497 86 S N -1.396 114.420 115.700 0.194 0.000 2.481 86 S HA -0.016 4.454 4.470 0.001 0.000 0.231 86 S C 0.917 175.607 174.600 0.151 0.000 0.996 86 S CA 0.129 58.471 58.200 0.236 0.000 0.942 86 S CB -0.162 63.253 63.200 0.358 0.000 0.768 86 S HN 0.149 nan 8.310 nan 0.000 0.520 87 M N 0.780 120.460 119.600 0.134 0.000 2.294 87 M HA 0.570 5.051 4.480 0.001 0.000 0.335 87 M C 1.167 177.497 176.300 0.050 0.000 1.079 87 M CA -0.357 54.992 55.300 0.081 0.000 0.982 87 M CB 1.912 34.557 32.600 0.075 0.000 1.651 87 M HN 0.144 nan 8.290 nan 0.000 0.437 88 A N 1.945 124.789 122.820 0.039 0.000 1.940 88 A HA -0.050 4.271 4.320 0.001 0.000 0.219 88 A C 0.732 178.329 177.584 0.021 0.000 1.176 88 A CA 1.863 53.916 52.037 0.026 0.000 0.631 88 A CB -0.301 18.713 19.000 0.024 0.000 0.814 88 A HN 0.801 nan 8.150 nan 0.000 0.446 89 E N -1.784 118.429 120.200 0.023 0.000 2.392 89 E HA 0.590 4.941 4.350 0.001 0.000 0.269 89 E C -3.368 173.242 176.600 0.016 0.000 0.924 89 E CA -2.378 54.032 56.400 0.017 0.000 0.784 89 E CB 0.097 29.808 29.700 0.018 0.000 1.292 89 E HN 0.201 nan 8.360 nan 0.000 0.447 90 P HA 0.264 nan 4.420 nan 0.000 0.270 90 P C -0.826 176.475 177.300 0.002 0.000 1.223 90 P CA -0.378 62.721 63.100 -0.002 0.000 0.785 90 P CB 0.416 32.109 31.700 -0.013 0.000 0.923 91 K N 0.698 121.092 120.400 -0.009 0.000 2.358 91 K HA 0.429 4.749 4.320 0.001 0.000 0.260 91 K C -1.022 175.567 176.600 -0.018 0.000 0.956 91 K CA -0.363 55.923 56.287 -0.001 0.000 0.834 91 K CB 0.783 33.283 32.500 0.000 0.000 1.102 91 K HN 0.355 nan 8.250 nan 0.000 0.431 92 T N 2.527 117.080 114.554 -0.002 0.000 2.824 92 T HA 0.391 4.742 4.350 0.001 0.000 0.280 92 T C -0.810 173.881 174.700 -0.015 0.000 0.995 92 T CA -0.638 61.431 62.100 -0.052 0.000 1.009 92 T CB 1.439 70.274 68.868 -0.056 0.000 0.955 92 T HN 0.235 nan 8.240 nan 0.000 0.452 93 V N 3.661 123.526 119.914 -0.082 0.000 2.483 93 V HA 0.360 4.481 4.120 0.001 0.000 0.297 93 V C -1.064 175.008 176.094 -0.038 0.000 1.027 93 V CA -1.104 61.211 62.300 0.024 0.000 0.855 93 V CB 0.961 32.819 31.823 0.059 0.000 0.995 93 V HN 0.833 nan 8.190 nan 0.000 0.424 94 Y N 2.341 122.703 120.300 0.103 0.000 2.319 94 Y HA 0.260 4.810 4.550 0.001 0.000 0.328 94 Y C 0.242 176.275 175.900 0.221 0.000 1.133 94 Y CA -0.057 58.132 58.100 0.149 0.000 1.265 94 Y CB 0.805 39.331 38.460 0.110 0.000 1.218 94 Y HN 0.760 nan 8.280 nan 0.000 0.508 95 W N 5.288 126.692 121.300 0.174 0.000 2.264 95 W HA 0.086 4.746 4.660 0.001 0.000 0.331 95 W C -0.617 176.008 176.519 0.177 0.000 1.364 95 W CA -0.452 56.979 57.345 0.143 0.000 1.253 95 W CB 0.282 29.819 29.460 0.128 0.000 1.215 95 W HN 0.422 nan 8.180 nan 0.000 0.561 96 D N 5.389 125.659 120.400 -0.216 0.000 2.481 96 D HA 0.187 4.828 4.640 0.001 0.000 0.246 96 D C 1.050 176.912 176.300 -0.730 0.000 1.109 96 D CA -0.564 53.197 54.000 -0.399 0.000 0.845 96 D CB 1.203 41.932 40.800 -0.119 0.000 1.160 96 D HN 0.598 nan 8.370 nan 0.000 0.534 97 R N 2.187 122.116 120.500 -0.953 0.000 2.148 97 R HA 0.021 4.361 4.340 0.001 0.000 0.223 97 R C 0.521 176.675 176.300 -0.244 0.000 1.088 97 R CA 0.747 56.370 56.100 -0.796 0.000 0.985 97 R CB -0.034 29.816 30.300 -0.750 0.000 0.880 97 R HN 0.194 nan 8.270 nan 0.000 0.451 98 D N 0.340 120.625 120.400 -0.192 0.000 2.371 98 D HA 0.017 4.657 4.640 0.001 0.000 0.221 98 D C 0.690 176.967 176.300 -0.039 0.000 0.986 98 D CA 0.984 54.936 54.000 -0.080 0.000 0.899 98 D CB 0.122 40.881 40.800 -0.068 0.000 0.902 98 D HN 0.331 nan 8.370 nan 0.000 0.530 99 M N 0.000 119.576 119.600 -0.040 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.314 55.300 0.023 0.000 0.988 99 M CB 0.000 32.612 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411