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 2ckb_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNCYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAC RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.208 176.117 0.151 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 2 Q N 4.911 124.795 119.800 0.140 0.000 2.281 2 Q HA 0.367 4.707 4.340 -0.000 0.000 0.267 2 Q C -1.306 174.804 176.000 0.184 0.000 1.053 2 Q CA 0.301 56.215 55.803 0.185 0.000 0.905 2 Q CB 0.299 29.116 28.738 0.130 0.000 1.195 2 Q HN 0.182 nan 8.270 nan 0.000 0.398 3 K N 2.563 123.105 120.400 0.238 0.000 2.668 3 K HA 0.250 4.569 4.320 -0.000 0.000 0.246 3 K C -0.958 175.708 176.600 0.110 0.000 0.976 3 K CA -0.442 55.953 56.287 0.179 0.000 0.902 3 K CB 1.806 34.445 32.500 0.233 0.000 1.172 3 K HN 0.541 nan 8.250 nan 0.000 0.452 4 T N 5.382 119.972 114.554 0.060 0.000 2.867 4 T HA 0.064 4.414 4.350 -0.000 0.000 0.297 4 T C -2.146 172.555 174.700 0.001 0.000 0.989 4 T CA -0.602 61.496 62.100 -0.004 0.000 1.159 4 T CB 0.145 69.024 68.868 0.020 0.000 0.928 4 T HN 0.280 nan 8.240 nan 0.000 0.538 5 P HA 0.096 nan 4.420 nan 0.000 0.271 5 P C -0.615 176.708 177.300 0.038 0.000 1.216 5 P CA -0.443 62.696 63.100 0.065 0.000 0.771 5 P CB 0.623 32.260 31.700 -0.104 0.000 0.864 6 Q N 2.722 122.555 119.800 0.054 0.000 2.278 6 Q HA 0.502 4.842 4.340 -0.000 0.000 0.257 6 Q C 0.072 176.069 176.000 -0.005 0.000 0.928 6 Q CA -0.334 55.472 55.803 0.005 0.000 0.932 6 Q CB 1.363 30.082 28.738 -0.032 0.000 1.221 6 Q HN 0.481 nan 8.270 nan 0.000 0.434 7 I N 1.378 121.962 120.570 0.023 0.000 2.509 7 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 7 I C -0.104 176.080 176.117 0.112 0.000 1.020 7 I CA -0.768 60.566 61.300 0.057 0.000 1.088 7 I CB 1.761 39.789 38.000 0.047 0.000 1.267 7 I HN 0.267 nan 8.210 nan 0.000 0.430 8 Q N 4.583 124.501 119.800 0.198 0.000 2.389 8 Q HA 0.744 5.084 4.340 -0.000 0.000 0.277 8 Q C -1.486 174.737 176.000 0.372 0.000 1.082 8 Q CA -0.945 55.030 55.803 0.288 0.000 0.810 8 Q CB 3.772 32.701 28.738 0.319 0.000 1.374 8 Q HN 0.471 nan 8.270 nan 0.000 0.422 9 V N 1.950 122.098 119.914 0.389 0.000 2.789 9 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 9 V C -1.139 175.194 176.094 0.399 0.000 1.073 9 V CA -0.807 61.641 62.300 0.246 0.000 0.921 9 V CB 1.159 33.091 31.823 0.181 0.000 1.009 9 V HN 0.857 nan 8.190 nan 0.000 0.426 10 Y N 0.786 121.055 120.300 -0.051 0.000 2.891 10 Y HA 0.732 5.282 4.550 -0.000 0.000 0.361 10 Y C -0.447 175.320 175.900 -0.222 0.000 1.255 10 Y CA -0.820 57.243 58.100 -0.063 0.000 1.103 10 Y CB 0.630 39.120 38.460 0.051 0.000 1.454 10 Y HN 0.722 nan 8.280 nan 0.000 0.449 11 S N 0.719 116.401 115.700 -0.031 0.000 2.747 11 S HA 0.661 5.130 4.470 -0.000 0.000 0.300 11 S C 0.416 175.088 174.600 0.120 0.000 1.121 11 S CA -0.687 57.460 58.200 -0.088 0.000 0.995 11 S CB 2.405 65.642 63.200 0.063 0.000 1.113 11 S HN 0.879 nan 8.310 nan 0.000 0.547 12 R N 0.724 121.288 120.500 0.107 0.000 2.082 12 R HA 0.165 4.505 4.340 -0.000 0.000 0.218 12 R C 0.419 176.771 176.300 0.086 0.000 1.171 12 R CA 1.275 57.428 56.100 0.088 0.000 0.914 12 R CB -1.887 28.458 30.300 0.073 0.000 0.806 12 R HN 0.886 nan 8.270 nan 0.000 0.453 13 H N 0.921 120.027 119.070 0.060 0.000 2.503 13 H HA 0.163 4.719 4.556 -0.000 0.000 0.375 13 H C -1.794 173.591 175.328 0.095 0.000 1.801 13 H CA -1.054 55.033 56.048 0.064 0.000 1.450 13 H CB -1.037 28.756 29.762 0.051 0.000 1.601 13 H HN 0.291 nan 8.280 nan 0.000 0.581 14 P HA 0.073 nan 4.420 nan 0.000 0.275 14 P C -2.412 175.005 177.300 0.194 0.000 1.228 14 P CA -1.601 61.607 63.100 0.180 0.000 0.786 14 P CB 0.142 31.919 31.700 0.128 0.000 0.927 15 P HA 0.102 nan 4.420 nan 0.000 0.252 15 P C 0.459 177.844 177.300 0.142 0.000 1.694 15 P CA 0.421 63.681 63.100 0.267 0.000 1.163 15 P CB 0.100 32.047 31.700 0.412 0.000 1.934 16 E N 2.772 123.025 120.200 0.088 0.000 4.505 16 E HA 0.147 4.496 4.350 -0.000 0.000 0.553 16 E C -0.005 176.607 176.600 0.019 0.000 1.022 16 E CA -0.199 56.226 56.400 0.042 0.000 3.619 16 E CB 0.329 30.042 29.700 0.022 0.000 2.034 16 E HN 0.337 nan 8.360 nan 0.000 0.479 17 N N -2.560 116.137 118.700 -0.005 0.000 2.636 17 N HA 0.208 4.948 4.740 -0.000 0.000 0.261 17 N C -0.937 174.559 175.510 -0.022 0.000 1.195 17 N CA 0.113 53.153 53.050 -0.018 0.000 0.902 17 N CB 1.785 40.267 38.487 -0.007 0.000 1.627 17 N HN 0.628 nan 8.380 nan 0.000 0.491 18 G N 1.322 110.106 108.800 -0.026 0.000 2.233 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.270 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.270 18 G C -0.575 174.311 174.900 -0.023 0.000 1.011 18 G CA 0.723 45.812 45.100 -0.018 0.000 0.762 18 G HN 0.369 nan 8.290 nan 0.000 0.511 19 K N 0.377 120.753 120.400 -0.039 0.000 2.507 19 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 19 K C -2.634 173.928 176.600 -0.064 0.000 0.943 19 K CA -1.895 54.366 56.287 -0.043 0.000 0.794 19 K CB 2.944 35.421 32.500 -0.039 0.000 1.188 19 K HN 0.032 nan 8.250 nan 0.000 0.428 20 P HA 0.036 nan 4.420 nan 0.000 0.266 20 P C -0.399 176.862 177.300 -0.066 0.000 1.195 20 P CA 0.155 63.233 63.100 -0.036 0.000 0.768 20 P CB 0.888 32.576 31.700 -0.020 0.000 0.838 21 N N 1.468 120.188 118.700 0.033 0.000 3.621 21 N HA 0.551 5.291 4.740 -0.000 0.000 0.345 21 N C -1.303 174.314 175.510 0.178 0.000 1.646 21 N CA -0.343 52.746 53.050 0.065 0.000 0.731 21 N CB 1.038 39.619 38.487 0.157 0.000 2.435 21 N HN 0.210 nan 8.380 nan 0.000 0.613 22 I N 0.606 121.257 120.570 0.134 0.000 3.004 22 I HA 0.449 4.619 4.170 -0.000 0.000 0.305 22 I C -1.482 174.269 176.117 -0.610 0.000 1.312 22 I CA -0.461 60.720 61.300 -0.198 0.000 0.992 22 I CB 2.412 40.361 38.000 -0.086 0.000 1.282 22 I HN 0.375 nan 8.210 nan 0.000 0.449 23 L N 4.699 125.384 121.223 -0.897 0.000 2.401 23 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 23 L C -1.139 175.358 176.870 -0.621 0.000 0.991 23 L CA -0.154 54.076 54.840 -1.016 0.000 0.818 23 L CB 1.743 42.825 42.059 -1.628 0.000 1.321 23 L HN 0.567 nan 8.230 nan 0.000 0.413 24 N N 2.301 120.599 118.700 -0.670 0.000 2.457 24 N HA 0.516 5.256 4.740 -0.000 0.000 0.290 24 N C -1.507 173.781 175.510 -0.371 0.000 1.232 24 N CA -0.433 52.306 53.050 -0.519 0.000 0.852 24 N CB 2.070 40.112 38.487 -0.741 0.000 1.313 24 N HN 0.578 nan 8.380 nan 0.000 0.522 25 C N 2.335 121.549 119.300 -0.143 0.000 3.493 25 C HA 0.205 4.665 4.460 -0.000 0.000 0.228 25 C C -0.885 174.204 174.990 0.166 0.000 1.227 25 C CA -0.621 58.401 59.018 0.007 0.000 1.291 25 C CB -1.725 26.001 27.740 -0.024 0.000 1.820 25 C HN 0.649 nan 8.230 nan 0.000 0.547 26 Y N 3.507 123.869 120.300 0.104 0.000 2.605 26 Y HA 0.478 5.028 4.550 -0.000 0.000 0.336 26 Y C -0.149 175.853 175.900 0.170 0.000 1.111 26 Y CA 0.559 58.761 58.100 0.172 0.000 1.422 26 Y CB 0.454 39.070 38.460 0.259 0.000 1.193 26 Y HN 0.424 nan 8.280 nan 0.000 0.526 27 V N 6.625 126.619 119.914 0.135 0.000 2.604 27 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 27 V C 0.072 176.234 176.094 0.113 0.000 1.043 27 V CA -0.201 62.144 62.300 0.075 0.000 0.888 27 V CB 1.537 33.432 31.823 0.120 0.000 0.995 27 V HN 0.883 nan 8.190 nan 0.000 0.429 28 T N 0.618 115.203 114.554 0.051 0.000 2.598 28 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 28 T C -0.030 174.695 174.700 0.042 0.000 1.056 28 T CA -0.372 61.707 62.100 -0.035 0.000 1.088 28 T CB 1.234 69.915 68.868 -0.311 0.000 1.519 28 T HN 0.412 nan 8.240 nan 0.000 0.488 29 Q N 0.061 119.807 119.800 -0.089 0.000 2.374 29 Q HA -0.135 4.205 4.340 -0.000 0.000 0.281 29 Q C -0.608 175.425 176.000 0.054 0.000 1.154 29 Q CA 1.361 57.147 55.803 -0.028 0.000 0.926 29 Q CB -2.182 26.555 28.738 -0.002 0.000 1.308 29 Q HN 0.582 nan 8.270 nan 0.000 0.520 30 F N -4.291 115.688 119.950 0.049 0.000 2.538 30 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 30 F C 0.831 176.761 175.800 0.216 0.000 1.066 30 F CA -1.107 56.877 58.000 -0.027 0.000 0.946 30 F CB 1.149 39.949 39.000 -0.334 0.000 1.199 30 F HN -0.041 nan 8.300 nan 0.000 0.473 31 H N 1.209 120.545 119.070 0.443 0.000 2.560 31 H HA 0.337 4.893 4.556 -0.000 0.000 0.324 31 H C -1.994 173.474 175.328 0.234 0.000 1.329 31 H CA -0.169 56.139 56.048 0.433 0.000 2.007 31 H CB -0.359 29.607 29.762 0.340 0.000 1.551 31 H HN 0.328 nan 8.280 nan 0.000 0.623 32 P HA -0.104 nan 4.420 nan 0.000 0.231 32 P C -2.029 174.962 177.300 -0.515 0.000 1.048 32 P CA 0.071 63.055 63.100 -0.193 0.000 0.925 32 P CB -0.111 31.574 31.700 -0.025 0.000 0.852 33 P HA -0.234 nan 4.420 nan 0.000 0.221 33 P C -0.054 176.935 177.300 -0.517 0.000 1.151 33 P CA 1.597 63.941 63.100 -1.260 0.000 0.843 33 P CB -0.551 30.290 31.700 -1.433 0.000 0.778 34 H N -0.349 118.580 119.070 -0.236 0.000 2.819 34 H HA 0.478 5.034 4.556 -0.000 0.000 0.303 34 H C 0.533 175.733 175.328 -0.213 0.000 1.058 34 H CA -0.383 55.556 56.048 -0.182 0.000 1.471 34 H CB 0.203 29.862 29.762 -0.171 0.000 1.480 34 H HN 0.091 nan 8.280 nan 0.000 0.517 35 I N 1.771 122.296 120.570 -0.074 0.000 2.918 35 I HA 0.201 4.371 4.170 -0.000 0.000 0.301 35 I C -1.149 174.906 176.117 -0.105 0.000 1.312 35 I CA -0.716 60.496 61.300 -0.146 0.000 1.007 35 I CB 2.520 40.328 38.000 -0.320 0.000 1.281 35 I HN 0.621 nan 8.210 nan 0.000 0.440 36 E N 6.401 126.541 120.200 -0.100 0.000 2.145 36 E HA 0.552 4.902 4.350 -0.000 0.000 0.270 36 E C -1.327 175.225 176.600 -0.081 0.000 0.906 36 E CA -0.464 55.891 56.400 -0.075 0.000 0.761 36 E CB 2.210 31.874 29.700 -0.061 0.000 1.116 36 E HN 0.328 nan 8.360 nan 0.000 0.408 37 I N 2.766 123.294 120.570 -0.070 0.000 2.418 37 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 37 I C -0.539 175.546 176.117 -0.053 0.000 1.008 37 I CA -0.533 60.729 61.300 -0.064 0.000 1.104 37 I CB 1.700 39.667 38.000 -0.055 0.000 1.264 37 I HN 0.338 nan 8.210 nan 0.000 0.438 38 Q N 6.362 126.132 119.800 -0.050 0.000 2.325 38 Q HA 0.569 4.909 4.340 -0.000 0.000 0.270 38 Q C -1.073 174.902 176.000 -0.042 0.000 1.020 38 Q CA -0.509 55.267 55.803 -0.045 0.000 0.785 38 Q CB 2.377 31.092 28.738 -0.039 0.000 1.259 38 Q HN 0.568 nan 8.270 nan 0.000 0.452 39 M N 5.117 124.692 119.600 -0.041 0.000 2.080 39 M HA 0.401 4.881 4.480 -0.000 0.000 0.350 39 M C -1.010 175.292 176.300 0.004 0.000 1.173 39 M CA -0.340 54.944 55.300 -0.027 0.000 1.052 39 M CB 0.310 32.875 32.600 -0.058 0.000 1.577 39 M HN 0.410 nan 8.290 nan 0.000 0.455 40 L N 2.241 123.481 121.223 0.028 0.000 2.319 40 L HA 0.716 5.056 4.340 -0.000 0.000 0.267 40 L C -0.288 176.616 176.870 0.057 0.000 1.011 40 L CA -0.988 53.870 54.840 0.032 0.000 0.818 40 L CB 1.556 43.618 42.059 0.005 0.000 1.316 40 L HN 0.573 nan 8.230 nan 0.000 0.432 41 K N 1.787 122.179 120.400 -0.013 0.000 2.687 41 K HA 0.372 4.692 4.320 -0.000 0.000 0.197 41 K C -0.701 175.828 176.600 -0.119 0.000 1.049 41 K CA -0.297 55.887 56.287 -0.172 0.000 1.030 41 K CB 0.153 32.536 32.500 -0.194 0.000 1.261 41 K HN 0.738 nan 8.250 nan 0.000 0.565 42 N N 2.535 121.197 118.700 -0.063 0.000 3.087 42 N HA -0.120 4.620 4.740 -0.000 0.000 0.246 42 N C 0.418 175.937 175.510 0.016 0.000 1.135 42 N CA 0.990 54.031 53.050 -0.015 0.000 0.733 42 N CB -1.320 37.144 38.487 -0.038 0.000 1.096 42 N HN 0.927 nan 8.380 nan 0.000 0.552 43 G N 0.089 108.908 108.800 0.033 0.000 2.205 43 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.261 43 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.261 43 G C -0.048 174.859 174.900 0.011 0.000 0.980 43 G CA 1.121 46.240 45.100 0.031 0.000 0.632 43 G HN 0.801 nan 8.290 nan 0.000 0.533 44 K N 0.933 121.335 120.400 0.002 0.000 2.235 44 K HA 0.652 4.972 4.320 -0.000 0.000 0.266 44 K C 0.401 177.000 176.600 -0.002 0.000 0.980 44 K CA -1.157 55.129 56.287 -0.002 0.000 0.849 44 K CB 1.497 33.994 32.500 -0.005 0.000 1.098 44 K HN 0.009 nan 8.250 nan 0.000 0.445 45 K N 3.432 123.830 120.400 -0.004 0.000 2.440 45 K HA 0.088 4.408 4.320 -0.000 0.000 0.270 45 K C 0.406 177.006 176.600 -0.000 0.000 0.980 45 K CA -0.004 56.280 56.287 -0.006 0.000 0.953 45 K CB 0.281 32.773 32.500 -0.013 0.000 0.925 45 K HN 0.627 nan 8.250 nan 0.000 0.497 46 I N 2.337 122.907 120.570 0.001 0.000 2.566 46 I HA 0.089 4.259 4.170 -0.000 0.000 0.303 46 I C -1.121 174.989 176.117 -0.012 0.000 0.983 46 I CA -2.156 59.148 61.300 0.007 0.000 1.235 46 I CB 1.129 39.142 38.000 0.021 0.000 1.386 46 I HN 0.401 nan 8.210 nan 0.000 0.494 47 P HA -0.065 nan 4.420 nan 0.000 0.213 47 P C -0.102 177.176 177.300 -0.035 0.000 1.170 47 P CA 1.152 64.242 63.100 -0.018 0.000 0.893 47 P CB 0.157 31.852 31.700 -0.009 0.000 0.784 48 K N 0.564 120.937 120.400 -0.044 0.000 2.219 48 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 48 K C -0.058 176.469 176.600 -0.121 0.000 1.104 48 K CA -0.183 56.059 56.287 -0.075 0.000 0.925 48 K CB 0.625 33.082 32.500 -0.071 0.000 1.261 48 K HN -0.144 nan 8.250 nan 0.000 0.445 49 V N 3.754 123.594 119.914 -0.123 0.000 3.272 49 V HA -0.023 4.096 4.120 -0.000 0.000 0.361 49 V C 0.119 176.077 176.094 -0.228 0.000 1.288 49 V CA -0.019 62.189 62.300 -0.153 0.000 1.315 49 V CB -0.697 31.066 31.823 -0.100 0.000 1.235 49 V HN 0.664 nan 8.190 nan 0.000 0.465 50 E N 1.940 121.947 120.200 -0.322 0.000 3.212 50 E HA -0.184 4.165 4.350 -0.000 0.000 0.266 50 E C 0.065 176.410 176.600 -0.424 0.000 0.836 50 E CA 1.063 57.182 56.400 -0.468 0.000 1.012 50 E CB -0.238 28.899 29.700 -0.938 0.000 0.777 50 E HN 0.550 nan 8.360 nan 0.000 0.505 51 M N 1.065 120.577 119.600 -0.147 0.000 2.478 51 M HA 0.168 4.648 4.480 -0.000 0.000 0.327 51 M C 0.490 176.822 176.300 0.053 0.000 1.187 51 M CA -0.494 54.788 55.300 -0.030 0.000 1.022 51 M CB 1.614 34.199 32.600 -0.026 0.000 1.629 51 M HN 0.080 nan 8.290 nan 0.000 0.461 52 S N 0.728 116.486 115.700 0.095 0.000 2.672 52 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 52 S C -1.067 173.556 174.600 0.039 0.000 1.207 52 S CA -0.916 57.337 58.200 0.088 0.000 1.002 52 S CB 0.628 63.895 63.200 0.112 0.000 0.998 52 S HN 0.522 nan 8.310 nan 0.000 0.542 53 D N 1.563 121.972 120.400 0.015 0.000 2.348 53 D HA 0.160 4.800 4.640 -0.000 0.000 0.253 53 D C 0.191 176.436 176.300 -0.091 0.000 1.161 53 D CA 0.145 54.130 54.000 -0.025 0.000 0.876 53 D CB 0.213 41.001 40.800 -0.021 0.000 1.160 53 D HN 0.310 nan 8.370 nan 0.000 0.459 54 M N 1.820 121.350 119.600 -0.117 0.000 2.235 54 M HA -0.027 4.453 4.480 -0.000 0.000 0.336 54 M C 0.042 176.027 176.300 -0.525 0.000 1.146 54 M CA 1.165 56.330 55.300 -0.225 0.000 1.018 54 M CB 0.262 32.778 32.600 -0.139 0.000 1.694 54 M HN 0.501 nan 8.290 nan 0.000 0.451 55 S N 1.530 116.722 115.700 -0.847 0.000 2.973 55 S HA 0.923 5.393 4.470 -0.000 0.000 0.317 55 S C -1.311 172.353 174.600 -1.560 0.000 1.196 55 S CA -0.751 56.565 58.200 -1.473 0.000 0.894 55 S CB 1.723 64.002 63.200 -1.535 0.000 1.292 55 S HN 0.615 nan 8.310 nan 0.000 0.614 56 F N -0.811 118.815 119.950 -0.541 0.000 2.807 56 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 56 F C -0.462 175.372 175.800 0.056 0.000 1.162 56 F CA -1.222 56.579 58.000 -0.332 0.000 0.910 56 F CB 0.905 39.598 39.000 -0.511 0.000 1.314 56 F HN 0.540 nan 8.300 nan 0.000 0.454 57 S N -0.546 115.308 115.700 0.257 0.000 2.627 57 S HA 0.499 4.969 4.470 -0.000 0.000 0.283 57 S C 0.305 174.876 174.600 -0.048 0.000 1.127 57 S CA -0.682 57.607 58.200 0.147 0.000 0.863 57 S CB 1.696 64.956 63.200 0.100 0.000 1.121 57 S HN 0.638 nan 8.310 nan 0.000 0.479 58 K N 1.281 121.602 120.400 -0.131 0.000 2.334 58 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 58 K C 0.646 176.888 176.600 -0.596 0.000 1.043 58 K CA 2.080 58.171 56.287 -0.327 0.000 0.933 58 K CB -0.354 32.007 32.500 -0.232 0.000 0.734 58 K HN 0.631 nan 8.250 nan 0.000 0.479 59 D N -2.596 117.547 120.400 -0.428 0.000 2.463 59 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 59 D C -0.059 176.061 176.300 -0.300 0.000 1.174 59 D CA -0.480 53.222 54.000 -0.496 0.000 0.829 59 D CB -0.708 39.961 40.800 -0.219 0.000 0.993 59 D HN 0.481 nan 8.370 nan 0.000 0.497 60 W N -0.490 120.769 121.300 -0.068 0.000 1.133 60 W HA -0.312 4.348 4.660 -0.000 0.000 0.228 60 W C 0.544 176.947 176.519 -0.194 0.000 0.949 60 W CA 0.229 57.517 57.345 -0.094 0.000 0.374 60 W CB -1.892 27.578 29.460 0.015 0.000 1.948 60 W HN -0.091 nan 8.180 nan 0.000 1.281 61 S N 0.773 116.532 115.700 0.097 0.000 2.572 61 S HA 0.271 4.740 4.470 -0.000 0.000 0.262 61 S C -0.465 173.913 174.600 -0.371 0.000 1.375 61 S CA -0.110 58.075 58.200 -0.025 0.000 0.996 61 S CB 0.235 63.432 63.200 -0.005 0.000 0.892 61 S HN 0.080 nan 8.310 nan 0.000 0.562 62 F N 0.961 120.631 119.950 -0.466 0.000 2.482 62 F HA 0.507 5.034 4.527 -0.000 0.000 0.331 62 F C -0.020 175.371 175.800 -0.682 0.000 1.115 62 F CA -1.048 56.582 58.000 -0.617 0.000 0.955 62 F CB 0.895 39.444 39.000 -0.752 0.000 1.136 62 F HN 0.566 nan 8.300 nan 0.000 0.452 63 Y N 1.850 122.050 120.300 -0.167 0.000 2.549 63 Y HA 0.913 5.463 4.550 -0.000 0.000 0.339 63 Y C -1.202 174.790 175.900 0.153 0.000 1.053 63 Y CA -1.999 56.094 58.100 -0.011 0.000 1.105 63 Y CB 1.787 40.285 38.460 0.064 0.000 1.258 63 Y HN 0.536 nan 8.280 nan 0.000 0.478 64 I N 2.324 123.174 120.570 0.467 0.000 2.752 64 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 64 I C -2.477 173.880 176.117 0.399 0.000 1.507 64 I CA -1.077 60.431 61.300 0.346 0.000 1.038 64 I CB 2.141 40.296 38.000 0.258 0.000 1.390 64 I HN 0.849 nan 8.210 nan 0.000 0.435 65 L N 7.683 129.091 121.223 0.307 0.000 2.313 65 L HA 0.941 5.281 4.340 -0.000 0.000 0.273 65 L C -0.205 176.773 176.870 0.180 0.000 1.028 65 L CA -0.022 54.969 54.840 0.253 0.000 0.871 65 L CB 0.783 42.937 42.059 0.159 0.000 1.242 65 L HN 0.848 nan 8.230 nan 0.000 0.434 66 A N 4.380 127.275 122.820 0.125 0.000 2.371 66 A HA 0.559 4.879 4.320 -0.000 0.000 0.257 66 A C -0.623 176.979 177.584 0.031 0.000 1.089 66 A CA -0.114 51.949 52.037 0.043 0.000 0.794 66 A CB 0.098 19.090 19.000 -0.013 0.000 1.029 66 A HN 0.884 nan 8.150 nan 0.000 0.488 67 H N 0.801 119.796 119.070 -0.126 0.000 3.083 67 H HA 0.397 4.953 4.556 -0.000 0.000 0.339 67 H C -0.231 174.980 175.328 -0.194 0.000 1.020 67 H CA -0.009 55.919 56.048 -0.201 0.000 1.360 67 H CB 0.103 29.750 29.762 -0.190 0.000 1.811 67 H HN 0.589 nan 8.280 nan 0.000 0.493 68 T N 1.174 115.557 114.554 -0.285 0.000 3.595 68 T HA 0.267 4.617 4.350 -0.000 0.000 0.185 68 T C 0.186 174.759 174.700 -0.212 0.000 0.714 68 T CA 0.152 62.089 62.100 -0.272 0.000 2.571 68 T CB 0.592 69.310 68.868 -0.251 0.000 2.075 68 T HN 0.749 nan 8.240 nan 0.000 0.333 69 E N -0.100 119.942 120.200 -0.262 0.000 3.419 69 E HA 0.367 4.717 4.350 -0.000 0.000 0.330 69 E C -1.966 174.619 176.600 -0.026 0.000 1.127 69 E CA -0.874 55.439 56.400 -0.146 0.000 0.899 69 E CB 0.736 30.416 29.700 -0.033 0.000 1.169 69 E HN 0.521 nan 8.360 nan 0.000 0.498 70 F N -0.086 119.796 119.950 -0.113 0.000 2.926 70 F HA 0.716 5.242 4.527 -0.000 0.000 0.321 70 F C -1.686 174.073 175.800 -0.068 0.000 1.168 70 F CA -1.223 56.727 58.000 -0.084 0.000 0.890 70 F CB 1.076 39.977 39.000 -0.165 0.000 1.357 70 F HN 0.163 nan 8.300 nan 0.000 0.468 71 T N 3.690 118.275 114.554 0.051 0.000 2.906 71 T HA 0.608 4.958 4.350 -0.000 0.000 0.302 71 T C -2.895 171.672 174.700 -0.222 0.000 1.002 71 T CA -0.882 61.144 62.100 -0.123 0.000 0.988 71 T CB 1.986 70.850 68.868 -0.007 0.000 0.972 71 T HN 0.514 nan 8.240 nan 0.000 0.447 72 P HA 0.656 nan 4.420 nan 0.000 0.283 72 P C -1.092 176.199 177.300 -0.016 0.000 1.271 72 P CA -0.564 62.423 63.100 -0.189 0.000 0.841 72 P CB 1.113 32.671 31.700 -0.238 0.000 1.122 73 T N -3.428 111.167 114.554 0.068 0.000 3.105 73 T HA 0.219 4.568 4.350 -0.000 0.000 0.321 73 T C 0.786 175.504 174.700 0.030 0.000 1.135 73 T CA -0.538 61.583 62.100 0.034 0.000 1.053 73 T CB 1.599 70.486 68.868 0.032 0.000 1.133 73 T HN 0.390 nan 8.240 nan 0.000 0.463 74 E N 1.874 122.069 120.200 -0.009 0.000 2.279 74 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 74 E C 1.937 178.520 176.600 -0.027 0.000 1.028 74 E CA 2.715 59.093 56.400 -0.037 0.000 0.830 74 E CB -0.409 29.269 29.700 -0.038 0.000 0.736 74 E HN 0.866 nan 8.360 nan 0.000 0.478 75 T N -1.684 112.867 114.554 -0.005 0.000 2.708 75 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 75 T C 0.733 175.432 174.700 -0.002 0.000 1.037 75 T CA 1.192 63.289 62.100 -0.005 0.000 1.146 75 T CB -0.634 68.234 68.868 -0.000 0.000 0.865 75 T HN 0.172 nan 8.240 nan 0.000 0.435 76 D N 1.940 122.353 120.400 0.022 0.000 2.111 76 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 76 D C 0.119 176.432 176.300 0.022 0.000 1.266 76 D CA 0.991 54.989 54.000 -0.004 0.000 0.959 76 D CB 0.027 40.810 40.800 -0.029 0.000 1.258 76 D HN 0.577 nan 8.370 nan 0.000 0.534 77 T N -2.974 111.585 114.554 0.009 0.000 4.058 77 T HA 0.257 4.607 4.350 -0.000 0.000 0.297 77 T C -1.433 173.402 174.700 0.226 0.000 0.675 77 T CA -0.772 61.424 62.100 0.160 0.000 0.974 77 T CB -0.955 67.990 68.868 0.127 0.000 1.115 77 T HN 0.200 nan 8.240 nan 0.000 0.480 78 Y N 1.774 122.348 120.300 0.457 0.000 2.307 78 Y HA 0.853 5.403 4.550 -0.000 0.000 0.324 78 Y C 0.883 176.989 175.900 0.344 0.000 1.238 78 Y CA -0.011 58.340 58.100 0.419 0.000 1.280 78 Y CB 1.404 40.200 38.460 0.560 0.000 1.248 78 Y HN 1.091 nan 8.280 nan 0.000 0.508 79 A N 0.063 123.051 122.820 0.280 0.000 2.588 79 A HA 0.803 5.123 4.320 -0.000 0.000 0.309 79 A C -1.797 175.769 177.584 -0.030 0.000 1.173 79 A CA -0.637 51.416 52.037 0.027 0.000 0.631 79 A CB 0.972 19.703 19.000 -0.448 0.000 1.364 79 A HN 0.707 nan 8.150 nan 0.000 0.526 80 C N -0.471 118.758 119.300 -0.118 0.000 3.090 80 C HA 0.750 5.210 4.460 -0.000 0.000 0.347 80 C C -0.440 174.494 174.990 -0.093 0.000 1.147 80 C CA -0.496 58.476 59.018 -0.077 0.000 1.305 80 C CB 1.653 29.370 27.740 -0.038 0.000 1.692 80 C HN 1.008 nan 8.230 nan 0.000 0.506 81 R N 2.207 122.664 120.500 -0.071 0.000 2.711 81 R HA 0.904 5.243 4.340 -0.000 0.000 0.284 81 R C -1.922 174.347 176.300 -0.053 0.000 0.968 81 R CA -0.344 55.719 56.100 -0.061 0.000 0.924 81 R CB 1.550 31.819 30.300 -0.053 0.000 1.162 81 R HN 0.502 nan 8.270 nan 0.000 0.465 82 V N 4.319 124.204 119.914 -0.049 0.000 2.462 82 V HA 0.274 4.394 4.120 -0.000 0.000 0.288 82 V C -0.697 175.369 176.094 -0.046 0.000 1.020 82 V CA -0.876 61.386 62.300 -0.063 0.000 0.857 82 V CB 1.543 33.315 31.823 -0.085 0.000 1.013 82 V HN 0.769 nan 8.190 nan 0.000 0.431 83 K N 4.683 125.057 120.400 -0.043 0.000 2.339 83 K HA 0.475 4.795 4.320 -0.000 0.000 0.286 83 K C -0.505 176.097 176.600 0.003 0.000 1.050 83 K CA -0.240 56.034 56.287 -0.022 0.000 0.956 83 K CB 0.539 33.017 32.500 -0.036 0.000 0.990 83 K HN 0.710 nan 8.250 nan 0.000 0.475 84 H N 1.615 120.628 119.070 -0.095 0.000 3.064 84 H HA 0.074 4.630 4.556 -0.000 0.000 0.352 84 H C -0.762 174.541 175.328 -0.041 0.000 1.260 84 H CA -0.462 55.525 56.048 -0.102 0.000 1.160 84 H CB 1.901 31.567 29.762 -0.161 0.000 1.879 84 H HN 0.532 nan 8.280 nan 0.000 0.544 85 D N 1.124 121.400 120.400 -0.207 0.000 2.363 85 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 85 D C 1.712 178.112 176.300 0.166 0.000 1.020 85 D CA 1.225 55.210 54.000 -0.026 0.000 0.892 85 D CB 0.445 41.174 40.800 -0.118 0.000 0.900 85 D HN 0.489 nan 8.370 nan 0.000 0.531 86 S N -0.571 115.396 115.700 0.444 0.000 2.356 86 S HA -0.020 4.450 4.470 -0.000 0.000 0.219 86 S C 0.872 175.557 174.600 0.143 0.000 1.036 86 S CA 0.152 58.513 58.200 0.267 0.000 0.965 86 S CB -0.190 63.135 63.200 0.208 0.000 0.864 86 S HN 0.064 nan 8.310 nan 0.000 0.471 87 M N 1.183 120.858 119.600 0.124 0.000 2.342 87 M HA 0.742 5.222 4.480 -0.000 0.000 0.332 87 M C 1.155 177.490 176.300 0.059 0.000 1.166 87 M CA -0.083 55.259 55.300 0.070 0.000 1.086 87 M CB 0.778 33.406 32.600 0.046 0.000 1.541 87 M HN 0.122 nan 8.290 nan 0.000 0.462 88 A N 0.289 123.134 122.820 0.042 0.000 1.835 88 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 88 A C 0.724 178.322 177.584 0.024 0.000 1.210 88 A CA 0.941 52.997 52.037 0.031 0.000 0.605 88 A CB -0.110 18.906 19.000 0.026 0.000 0.860 88 A HN 0.785 nan 8.150 nan 0.000 0.447 89 E N -0.433 119.780 120.200 0.023 0.000 2.191 89 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 89 E C -2.007 174.603 176.600 0.016 0.000 0.972 89 E CA -2.101 54.309 56.400 0.017 0.000 0.804 89 E CB 0.664 30.375 29.700 0.018 0.000 1.110 89 E HN 0.034 nan 8.360 nan 0.000 0.394 90 P HA -0.245 nan 4.420 nan 0.000 0.220 90 P C -0.224 177.072 177.300 -0.007 0.000 1.146 90 P CA 1.345 64.444 63.100 -0.001 0.000 0.816 90 P CB 0.049 31.743 31.700 -0.009 0.000 0.764 91 K N -0.608 119.793 120.400 0.002 0.000 6.419 91 K HA -0.160 4.159 4.320 -0.000 0.000 0.697 91 K C -0.889 175.699 176.600 -0.021 0.000 2.234 91 K CA 0.754 57.042 56.287 0.002 0.000 1.630 91 K CB -0.820 31.683 32.500 0.004 0.000 1.843 91 K HN 0.042 nan 8.250 nan 0.000 0.295 92 T N 2.867 117.403 114.554 -0.029 0.000 2.952 92 T HA 0.658 5.008 4.350 -0.000 0.000 0.286 92 T C -0.672 173.965 174.700 -0.105 0.000 1.024 92 T CA -0.756 61.281 62.100 -0.105 0.000 1.029 92 T CB 1.821 70.579 68.868 -0.183 0.000 1.094 92 T HN 0.357 nan 8.240 nan 0.000 0.515 93 V N 1.743 121.548 119.914 -0.181 0.000 2.733 93 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 93 V C -1.582 174.414 176.094 -0.164 0.000 1.084 93 V CA -0.989 61.267 62.300 -0.072 0.000 0.905 93 V CB 1.717 33.556 31.823 0.027 0.000 1.010 93 V HN 0.813 nan 8.190 nan 0.000 0.424 94 Y N 2.539 122.926 120.300 0.146 0.000 2.320 94 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 94 Y C 0.018 176.086 175.900 0.280 0.000 1.055 94 Y CA -0.232 57.983 58.100 0.190 0.000 1.143 94 Y CB 1.091 39.627 38.460 0.128 0.000 1.193 94 Y HN 0.787 nan 8.280 nan 0.000 0.477 95 W N 5.685 127.146 121.300 0.269 0.000 2.489 95 W HA 0.043 4.703 4.660 -0.000 0.000 0.327 95 W C 0.257 176.918 176.519 0.235 0.000 1.436 95 W CA -0.705 56.782 57.345 0.236 0.000 1.315 95 W CB 0.252 29.872 29.460 0.266 0.000 1.373 95 W HN 0.522 nan 8.180 nan 0.000 0.557 96 D N 6.023 126.612 120.400 0.315 0.000 2.561 96 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 96 D C 1.567 177.799 176.300 -0.115 0.000 1.198 96 D CA 0.034 54.051 54.000 0.028 0.000 0.826 96 D CB -0.353 40.519 40.800 0.120 0.000 0.992 96 D HN 0.662 nan 8.370 nan 0.000 0.490 97 R N 0.243 120.427 120.500 -0.527 0.000 3.614 97 R HA -0.309 4.031 4.340 -0.000 0.000 0.542 97 R C -0.559 175.832 176.300 0.151 0.000 0.241 97 R CA 2.412 58.410 56.100 -0.169 0.000 1.684 97 R CB -1.273 28.779 30.300 -0.414 0.000 0.889 97 R HN 0.341 nan 8.270 nan 0.000 0.611 98 D N 1.598 122.033 120.400 0.057 0.000 2.598 98 D HA 0.143 4.783 4.640 -0.000 0.000 0.231 98 D C 0.727 177.068 176.300 0.069 0.000 1.127 98 D CA 0.017 54.063 54.000 0.078 0.000 1.126 98 D CB 0.034 40.856 40.800 0.037 0.000 1.124 98 D HN 0.230 nan 8.370 nan 0.000 0.485 99 M N 0.000 119.670 119.600 0.116 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.361 55.300 0.102 0.000 0.988 99 M CB 0.000 32.683 32.600 0.139 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411