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 1lk2_1_B 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 0.000 176.177 176.117 0.099 0.000 1.063 1 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 1 I CB 0.000 37.914 38.000 -0.143 0.000 1.214 2 Q N 2.336 122.206 119.800 0.117 0.000 2.357 2 Q HA 0.570 4.910 4.340 0.000 0.000 0.266 2 Q C -1.025 175.085 176.000 0.182 0.000 1.021 2 Q CA -0.437 55.474 55.803 0.180 0.000 0.784 2 Q CB 0.985 29.801 28.738 0.130 0.000 1.243 2 Q HN 0.084 nan 8.270 nan 0.000 0.465 3 K N 2.672 123.226 120.400 0.256 0.000 2.426 3 K HA 0.392 4.713 4.320 0.000 0.000 0.254 3 K C -1.019 175.692 176.600 0.185 0.000 0.936 3 K CA -0.720 55.681 56.287 0.191 0.000 0.801 3 K CB 2.083 34.690 32.500 0.178 0.000 1.139 3 K HN 0.495 nan 8.250 nan 0.000 0.424 4 T N 4.580 119.201 114.554 0.112 0.000 2.884 4 T HA 0.187 4.537 4.350 0.000 0.000 0.298 4 T C -2.177 172.506 174.700 -0.029 0.000 0.998 4 T CA -1.288 60.843 62.100 0.050 0.000 1.124 4 T CB 0.461 69.362 68.868 0.056 0.000 0.931 4 T HN 0.347 nan 8.240 nan 0.000 0.531 5 P HA 0.109 nan 4.420 nan 0.000 0.271 5 P C -0.540 176.705 177.300 -0.091 0.000 1.216 5 P CA -0.455 62.561 63.100 -0.140 0.000 0.776 5 P CB 0.611 32.093 31.700 -0.364 0.000 0.881 6 Q N 2.211 121.964 119.800 -0.078 0.000 2.256 6 Q HA 0.448 4.788 4.340 0.000 0.000 0.254 6 Q C -0.092 175.872 176.000 -0.059 0.000 0.916 6 Q CA -0.302 55.467 55.803 -0.056 0.000 0.932 6 Q CB 1.275 29.979 28.738 -0.057 0.000 1.207 6 Q HN 0.476 nan 8.270 nan 0.000 0.426 7 I N 2.523 123.082 120.570 -0.019 0.000 2.410 7 I HA 0.263 4.433 4.170 0.000 0.000 0.286 7 I C -0.293 175.871 176.117 0.077 0.000 1.009 7 I CA -0.439 60.863 61.300 0.002 0.000 1.111 7 I CB 1.531 39.513 38.000 -0.030 0.000 1.262 7 I HN 0.292 nan 8.210 nan 0.000 0.443 8 Q N 5.470 125.365 119.800 0.158 0.000 2.330 8 Q HA 0.651 4.991 4.340 0.000 0.000 0.269 8 Q C -1.309 174.888 176.000 0.328 0.000 1.022 8 Q CA -0.779 55.190 55.803 0.277 0.000 0.796 8 Q CB 3.443 32.394 28.738 0.355 0.000 1.271 8 Q HN 0.402 nan 8.270 nan 0.000 0.450 9 V N 3.719 123.819 119.914 0.311 0.000 2.487 9 V HA 0.636 4.756 4.120 0.000 0.000 0.298 9 V C -1.144 175.171 176.094 0.368 0.000 1.028 9 V CA -0.766 61.638 62.300 0.173 0.000 0.860 9 V CB 0.543 32.461 31.823 0.157 0.000 0.991 9 V HN 0.740 nan 8.190 nan 0.000 0.427 10 Y N 1.534 121.885 120.300 0.085 0.000 2.604 10 Y HA 0.749 5.299 4.550 0.000 0.000 0.331 10 Y C -0.274 175.594 175.900 -0.053 0.000 1.158 10 Y CA -1.194 56.997 58.100 0.150 0.000 1.056 10 Y CB 0.970 39.507 38.460 0.128 0.000 1.330 10 Y HN 0.568 nan 8.280 nan 0.000 0.457 11 S N 1.021 116.849 115.700 0.215 0.000 2.654 11 S HA 0.473 4.943 4.470 0.000 0.000 0.283 11 S C 0.806 175.497 174.600 0.152 0.000 1.180 11 S CA -0.517 57.726 58.200 0.073 0.000 1.021 11 S CB 2.129 65.479 63.200 0.249 0.000 1.018 11 S HN 0.969 nan 8.310 nan 0.000 0.532 12 R N 0.952 121.468 120.500 0.026 0.000 2.066 12 R HA 0.008 4.348 4.340 0.000 0.000 0.232 12 R C 0.306 176.477 176.300 -0.215 0.000 1.131 12 R CA 1.559 57.581 56.100 -0.130 0.000 0.955 12 R CB -0.544 29.583 30.300 -0.288 0.000 0.851 12 R HN 0.830 nan 8.270 nan 0.000 0.432 13 H N -0.422 118.710 119.070 0.103 0.000 2.573 13 H HA 0.373 4.929 4.556 0.000 0.000 0.351 13 H C -2.247 173.160 175.328 0.133 0.000 1.163 13 H CA -2.774 53.327 56.048 0.088 0.000 1.205 13 H CB 1.128 30.918 29.762 0.047 0.000 1.605 13 H HN 0.015 nan 8.280 nan 0.000 0.525 14 P HA -0.000 nan 4.420 nan 0.000 0.262 14 P C -2.330 175.094 177.300 0.207 0.000 1.182 14 P CA -0.718 62.503 63.100 0.202 0.000 0.761 14 P CB -0.188 31.593 31.700 0.134 0.000 0.795 15 P HA 0.154 nan 4.420 nan 0.000 0.276 15 P C -0.692 176.684 177.300 0.127 0.000 1.230 15 P CA 0.165 63.412 63.100 0.246 0.000 0.776 15 P CB 0.839 32.819 31.700 0.465 0.000 0.888 16 E N 2.652 122.889 120.200 0.062 0.000 2.241 16 E HA 0.197 4.548 4.350 0.000 0.000 0.263 16 E C -0.681 175.921 176.600 0.004 0.000 0.882 16 E CA -0.803 55.614 56.400 0.027 0.000 0.769 16 E CB 0.733 30.434 29.700 0.002 0.000 1.185 16 E HN 0.243 nan 8.360 nan 0.000 0.415 17 N N 2.612 121.325 118.700 0.022 0.000 2.412 17 N HA 0.106 4.846 4.740 0.000 0.000 0.258 17 N C 0.872 176.376 175.510 -0.010 0.000 1.236 17 N CA 1.618 54.679 53.050 0.018 0.000 0.882 17 N CB 1.081 39.590 38.487 0.036 0.000 1.066 17 N HN 0.912 nan 8.380 nan 0.000 0.465 18 G N 1.127 109.911 108.800 -0.026 0.000 2.176 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 18 G C 0.214 175.079 174.900 -0.059 0.000 0.979 18 G CA 0.442 45.522 45.100 -0.033 0.000 0.641 18 G HN 0.642 nan 8.290 nan 0.000 0.530 19 K N 1.351 121.699 120.400 -0.086 0.000 2.265 19 K HA 0.572 4.892 4.320 0.000 0.000 0.267 19 K C -2.428 174.081 176.600 -0.152 0.000 0.994 19 K CA -2.293 53.934 56.287 -0.100 0.000 0.860 19 K CB 1.573 34.019 32.500 -0.089 0.000 1.099 19 K HN -0.019 nan 8.250 nan 0.000 0.448 20 P HA 0.029 nan 4.420 nan 0.000 0.266 20 P C -0.977 176.254 177.300 -0.115 0.000 1.193 20 P CA -0.040 62.982 63.100 -0.129 0.000 0.770 20 P CB 0.563 32.225 31.700 -0.063 0.000 0.836 21 N N 1.309 119.939 118.700 -0.118 0.000 3.277 21 N HA 0.480 5.220 4.740 0.000 0.000 0.278 21 N C -1.769 173.843 175.510 0.170 0.000 1.544 21 N CA -0.511 52.552 53.050 0.021 0.000 0.869 21 N CB 1.095 39.467 38.487 -0.191 0.000 1.584 21 N HN 0.117 nan 8.380 nan 0.000 0.564 22 I N 1.482 122.192 120.570 0.233 0.000 2.498 22 I HA 0.392 4.562 4.170 0.000 0.000 0.290 22 I C -0.901 175.192 176.117 -0.040 0.000 1.032 22 I CA -0.833 60.543 61.300 0.126 0.000 1.073 22 I CB 2.243 40.247 38.000 0.006 0.000 1.251 22 I HN 0.319 nan 8.210 nan 0.000 0.426 23 L N 7.261 128.236 121.223 -0.413 0.000 2.317 23 L HA 0.554 4.894 4.340 0.000 0.000 0.281 23 L C -0.748 175.794 176.870 -0.548 0.000 1.024 23 L CA -0.023 54.295 54.840 -0.870 0.000 0.810 23 L CB 1.106 42.186 42.059 -1.631 0.000 1.240 23 L HN 0.507 nan 8.230 nan 0.000 0.427 24 N N 3.265 121.584 118.700 -0.635 0.000 2.269 24 N HA 0.424 5.164 4.740 0.000 0.000 0.304 24 N C -1.625 173.538 175.510 -0.578 0.000 1.072 24 N CA -0.383 52.294 53.050 -0.621 0.000 0.802 24 N CB 2.165 40.015 38.487 -1.061 0.000 1.348 24 N HN 0.582 nan 8.380 nan 0.000 0.484 25 c N 3.381 121.808 118.600 -0.288 0.000 2.344 25 c HA 0.416 4.986 4.570 0.000 0.000 0.326 25 c C -1.127 173.007 174.090 0.074 0.000 1.201 25 c CA -0.647 55.610 56.329 -0.119 0.000 1.410 25 c CB -1.136 41.318 42.510 -0.093 0.000 2.070 25 c HN 0.664 nan 8.230 nan 0.000 0.445 26 Y N 5.398 125.719 120.300 0.034 0.000 2.335 26 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 26 Y C -0.418 175.544 175.900 0.103 0.000 0.987 26 Y CA -0.624 57.559 58.100 0.140 0.000 1.140 26 Y CB 1.454 40.096 38.460 0.302 0.000 1.173 26 Y HN 0.530 nan 8.280 nan 0.000 0.486 27 V N 6.468 126.370 119.914 -0.021 0.000 2.357 27 V HA 0.546 4.666 4.120 0.000 0.000 0.284 27 V C -0.113 175.903 176.094 -0.129 0.000 1.018 27 V CA -0.400 61.841 62.300 -0.098 0.000 0.841 27 V CB 1.290 33.033 31.823 -0.134 0.000 0.991 27 V HN 0.875 nan 8.190 nan 0.000 0.437 28 T N 1.006 115.417 114.554 -0.237 0.000 2.865 28 T HA 0.583 4.933 4.350 0.000 0.000 0.294 28 T C -0.266 174.194 174.700 -0.401 0.000 1.119 28 T CA -0.610 61.114 62.100 -0.627 0.000 1.007 28 T CB 1.898 70.124 68.868 -1.070 0.000 1.225 28 T HN 0.593 nan 8.240 nan 0.000 0.515 29 Q N -0.050 119.308 119.800 -0.737 0.000 2.487 29 Q HA -0.153 4.187 4.340 0.000 0.000 0.279 29 Q C -0.840 175.148 176.000 -0.020 0.000 1.228 29 Q CA 0.691 56.325 55.803 -0.280 0.000 0.873 29 Q CB -2.209 26.429 28.738 -0.166 0.000 1.260 29 Q HN 0.719 nan 8.270 nan 0.000 0.471 30 F N -2.303 117.602 119.950 -0.075 0.000 2.556 30 F HA 0.897 5.424 4.527 0.001 0.000 0.327 30 F C -0.122 175.827 175.800 0.248 0.000 1.059 30 F CA -1.083 56.890 58.000 -0.045 0.000 0.953 30 F CB 1.595 40.380 39.000 -0.358 0.000 1.227 30 F HN 0.016 nan 8.300 nan 0.000 0.478 31 H N 1.270 120.567 119.070 0.378 0.000 3.123 31 H HA 0.321 4.877 4.556 0.000 0.000 0.346 31 H C -3.078 172.523 175.328 0.455 0.000 1.138 31 H CA -1.395 54.897 56.048 0.407 0.000 1.273 31 H CB 3.157 33.084 29.762 0.276 0.000 1.926 31 H HN 0.487 nan 8.280 nan 0.000 0.524 32 P HA 0.145 nan 4.420 nan 0.000 0.275 32 P C -2.235 175.112 177.300 0.078 0.000 1.266 32 P CA -1.179 62.015 63.100 0.157 0.000 0.793 32 P CB 0.885 32.655 31.700 0.117 0.000 1.074 33 P HA -0.087 nan 4.420 nan 0.000 0.225 33 P C 0.528 177.795 177.300 -0.055 0.000 1.156 33 P CA 1.097 63.863 63.100 -0.557 0.000 0.787 33 P CB -0.377 30.640 31.700 -1.138 0.000 0.802 34 H N 0.651 119.679 119.070 -0.070 0.000 3.004 34 H HA 0.363 4.919 4.556 0.000 0.000 0.316 34 H C -0.223 175.116 175.328 0.019 0.000 1.014 34 H CA 0.609 56.632 56.048 -0.042 0.000 1.454 34 H CB -0.360 29.358 29.762 -0.073 0.000 1.472 34 H HN -0.022 nan 8.280 nan 0.000 0.571 35 I N 3.429 123.610 120.570 -0.649 0.000 2.908 35 I HA 0.239 4.409 4.170 0.000 0.000 0.300 35 I C -1.534 174.297 176.117 -0.477 0.000 1.385 35 I CA -0.667 60.349 61.300 -0.474 0.000 1.004 35 I CB 1.905 39.640 38.000 -0.442 0.000 1.309 35 I HN 0.741 nan 8.210 nan 0.000 0.449 36 E N 6.400 126.405 120.200 -0.325 0.000 2.210 36 E HA 0.647 4.997 4.350 0.000 0.000 0.266 36 E C -1.766 174.729 176.600 -0.174 0.000 0.883 36 E CA -0.599 55.672 56.400 -0.216 0.000 0.761 36 E CB 1.790 31.402 29.700 -0.147 0.000 1.156 36 E HN 0.475 nan 8.360 nan 0.000 0.412 37 I N 3.709 124.194 120.570 -0.142 0.000 2.499 37 I HA 0.264 4.434 4.170 0.000 0.000 0.288 37 I C -0.788 175.272 176.117 -0.095 0.000 1.048 37 I CA -0.578 60.647 61.300 -0.124 0.000 1.062 37 I CB 1.984 39.912 38.000 -0.120 0.000 1.238 37 I HN 0.451 nan 8.210 nan 0.000 0.426 38 Q N 6.490 126.236 119.800 -0.090 0.000 2.375 38 Q HA 0.674 5.014 4.340 0.000 0.000 0.271 38 Q C -1.205 174.747 176.000 -0.079 0.000 1.074 38 Q CA -0.797 54.961 55.803 -0.076 0.000 0.808 38 Q CB 3.326 32.024 28.738 -0.066 0.000 1.327 38 Q HN 0.538 nan 8.270 nan 0.000 0.441 39 M N 2.996 122.553 119.600 -0.071 0.000 2.300 39 M HA 0.521 5.001 4.480 0.000 0.000 0.348 39 M C -1.025 175.253 176.300 -0.036 0.000 1.151 39 M CA -0.482 54.778 55.300 -0.065 0.000 1.046 39 M CB 1.107 33.657 32.600 -0.083 0.000 1.647 39 M HN 0.371 nan 8.290 nan 0.000 0.451 40 L N 2.744 123.953 121.223 -0.024 0.000 2.365 40 L HA 0.588 4.928 4.340 0.000 0.000 0.273 40 L C -0.465 176.384 176.870 -0.036 0.000 1.000 40 L CA -0.759 54.065 54.840 -0.027 0.000 0.819 40 L CB 2.067 44.096 42.059 -0.050 0.000 1.284 40 L HN 0.638 nan 8.230 nan 0.000 0.418 41 K N 3.399 123.746 120.400 -0.089 0.000 2.339 41 K HA 0.284 4.604 4.320 0.000 0.000 0.264 41 K C -0.269 176.213 176.600 -0.198 0.000 0.986 41 K CA -0.468 55.638 56.287 -0.301 0.000 0.866 41 K CB 0.680 33.069 32.500 -0.185 0.000 1.103 41 K HN 0.639 nan 8.250 nan 0.000 0.441 42 N N 3.315 121.888 118.700 -0.213 0.000 2.716 42 N HA -0.222 4.518 4.740 0.000 0.000 0.250 42 N C 0.544 176.034 175.510 -0.034 0.000 1.033 42 N CA 1.496 54.495 53.050 -0.086 0.000 0.727 42 N CB -1.284 37.157 38.487 -0.078 0.000 0.950 42 N HN 1.107 nan 8.380 nan 0.000 0.541 43 G N -1.115 107.674 108.800 -0.017 0.000 2.184 43 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 43 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 43 G C 0.046 174.936 174.900 -0.017 0.000 0.975 43 G CA 0.985 46.084 45.100 -0.002 0.000 0.642 43 G HN 0.674 nan 8.290 nan 0.000 0.536 44 K N 0.699 121.083 120.400 -0.027 0.000 2.206 44 K HA 0.502 4.822 4.320 0.000 0.000 0.264 44 K C 0.613 177.200 176.600 -0.021 0.000 0.967 44 K CA -0.865 55.409 56.287 -0.021 0.000 0.844 44 K CB 0.706 33.196 32.500 -0.017 0.000 1.099 44 K HN 0.145 nan 8.250 nan 0.000 0.441 45 K N 4.776 125.165 120.400 -0.019 0.000 2.511 45 K HA -0.003 4.317 4.320 0.000 0.000 0.280 45 K C -0.516 176.077 176.600 -0.011 0.000 1.008 45 K CA 0.097 56.371 56.287 -0.020 0.000 1.050 45 K CB 0.278 32.765 32.500 -0.022 0.000 0.889 45 K HN 0.523 nan 8.250 nan 0.000 0.484 46 I N 7.869 128.434 120.570 -0.008 0.000 2.371 46 I HA 0.166 4.336 4.170 0.000 0.000 0.290 46 I C -1.634 174.477 176.117 -0.011 0.000 1.028 46 I CA -2.204 59.099 61.300 0.005 0.000 1.345 46 I CB 0.994 39.006 38.000 0.019 0.000 1.407 46 I HN 0.634 nan 8.210 nan 0.000 0.501 47 P HA 0.132 nan 4.420 nan 0.000 0.276 47 P C -0.510 176.776 177.300 -0.023 0.000 1.244 47 P CA -0.340 62.752 63.100 -0.014 0.000 0.801 47 P CB 0.627 32.323 31.700 -0.005 0.000 1.006 48 K N -1.856 118.525 120.400 -0.031 0.000 3.160 48 K HA -0.080 4.240 4.320 0.000 0.000 0.280 48 K C -0.254 176.302 176.600 -0.073 0.000 1.154 48 K CA 0.339 56.600 56.287 -0.043 0.000 0.822 48 K CB -2.733 29.750 32.500 -0.029 0.000 1.239 48 K HN 0.303 nan 8.250 nan 0.000 0.489 49 V N 1.603 121.466 119.914 -0.085 0.000 2.655 49 V HA -0.030 4.090 4.120 0.000 0.000 0.300 49 V C 1.142 177.131 176.094 -0.176 0.000 1.044 49 V CA 0.327 62.547 62.300 -0.133 0.000 1.095 49 V CB 0.758 32.514 31.823 -0.111 0.000 0.952 49 V HN 0.121 nan 8.190 nan 0.000 0.485 50 E N 4.805 124.814 120.200 -0.318 0.000 2.227 50 E HA 0.386 4.736 4.350 0.000 0.000 0.282 50 E C -0.717 175.696 176.600 -0.310 0.000 1.015 50 E CA -0.699 55.482 56.400 -0.365 0.000 0.823 50 E CB 1.200 30.537 29.700 -0.605 0.000 1.081 50 E HN 0.436 nan 8.360 nan 0.000 0.396 51 M N 2.270 121.795 119.600 -0.125 0.000 2.209 51 M HA 0.317 4.797 4.480 0.000 0.000 0.355 51 M C -0.057 176.274 176.300 0.052 0.000 1.171 51 M CA -0.405 54.885 55.300 -0.016 0.000 1.069 51 M CB 0.721 33.324 32.600 0.006 0.000 1.622 51 M HN 0.597 nan 8.290 nan 0.000 0.459 52 S N 0.559 116.341 115.700 0.136 0.000 2.672 52 S HA 0.531 5.001 4.470 0.000 0.000 0.271 52 S C -0.715 173.990 174.600 0.175 0.000 1.171 52 S CA -0.842 57.454 58.200 0.159 0.000 0.817 52 S CB 1.763 65.100 63.200 0.229 0.000 1.150 52 S HN 0.785 nan 8.310 nan 0.000 0.478 53 D N 0.282 120.763 120.400 0.135 0.000 2.772 53 D HA -0.133 4.508 4.640 0.000 0.000 0.233 53 D C -0.241 176.179 176.300 0.201 0.000 1.143 53 D CA 0.785 54.871 54.000 0.142 0.000 0.700 53 D CB -0.740 40.142 40.800 0.136 0.000 1.076 53 D HN 0.631 nan 8.370 nan 0.000 0.430 54 M N 1.271 120.971 119.600 0.166 0.000 2.219 54 M HA 0.152 4.632 4.480 0.000 0.000 0.353 54 M C 0.415 176.773 176.300 0.097 0.000 1.304 54 M CA 0.763 56.178 55.300 0.192 0.000 1.115 54 M CB 0.890 33.605 32.600 0.191 0.000 1.664 54 M HN 0.243 nan 8.290 nan 0.000 0.459 55 S N 4.874 120.633 115.700 0.098 0.000 2.672 55 S HA 0.838 5.308 4.470 0.000 0.000 0.271 55 S C -1.193 173.346 174.600 -0.103 0.000 1.171 55 S CA -0.899 57.200 58.200 -0.170 0.000 0.817 55 S CB 1.620 64.701 63.200 -0.199 0.000 1.150 55 S HN 0.665 nan 8.310 nan 0.000 0.478 56 F N 0.237 120.096 119.950 -0.152 0.000 2.599 56 F HA 0.870 5.397 4.527 0.000 0.000 0.311 56 F C 0.277 175.881 175.800 -0.328 0.000 1.076 56 F CA -0.781 57.074 58.000 -0.242 0.000 0.937 56 F CB 1.275 40.053 39.000 -0.370 0.000 1.282 56 F HN 0.840 nan 8.300 nan 0.000 0.460 57 S N 0.209 115.853 115.700 -0.093 0.000 2.671 57 S HA 0.394 4.864 4.470 0.000 0.000 0.272 57 S C 0.690 175.111 174.600 -0.297 0.000 1.174 57 S CA -0.811 57.251 58.200 -0.231 0.000 1.004 57 S CB 1.109 64.244 63.200 -0.109 0.000 1.077 57 S HN 0.745 nan 8.310 nan 0.000 0.553 58 K N 0.630 120.845 120.400 -0.309 0.000 2.280 58 K HA -0.101 4.219 4.320 0.000 0.000 0.202 58 K C 0.880 177.170 176.600 -0.517 0.000 1.047 58 K CA 1.512 57.544 56.287 -0.425 0.000 0.942 58 K CB -0.379 31.966 32.500 -0.259 0.000 0.739 58 K HN 0.787 nan 8.250 nan 0.000 0.457 59 D N -1.489 118.740 120.400 -0.286 0.000 2.328 59 D HA -0.110 4.530 4.640 0.000 0.000 0.221 59 D C -0.163 176.129 176.300 -0.013 0.000 1.072 59 D CA -0.177 53.738 54.000 -0.143 0.000 0.850 59 D CB -0.367 40.424 40.800 -0.015 0.000 0.922 59 D HN 0.330 nan 8.370 nan 0.000 0.516 60 W N -0.410 120.859 121.300 -0.052 0.000 1.828 60 W HA -0.251 4.409 4.660 0.000 0.000 0.253 60 W C 0.100 176.517 176.519 -0.171 0.000 1.019 60 W CA 0.274 57.519 57.345 -0.167 0.000 0.447 60 W CB -2.445 26.880 29.460 -0.225 0.000 2.033 60 W HN -0.113 nan 8.180 nan 0.000 1.268 61 S N 0.650 116.429 115.700 0.132 0.000 2.585 61 S HA 0.449 4.919 4.470 0.000 0.000 0.273 61 S C -0.098 174.504 174.600 0.005 0.000 1.339 61 S CA -0.446 57.834 58.200 0.134 0.000 1.028 61 S CB 0.486 63.767 63.200 0.134 0.000 0.906 61 S HN 0.050 nan 8.310 nan 0.000 0.528 62 F N 1.281 121.076 119.950 -0.258 0.000 2.377 62 F HA 0.498 5.025 4.527 0.000 0.000 0.328 62 F C -0.140 175.367 175.800 -0.489 0.000 1.094 62 F CA -0.300 57.439 58.000 -0.435 0.000 1.093 62 F CB 0.673 39.021 39.000 -1.087 0.000 1.214 62 F HN 0.409 nan 8.300 nan 0.000 0.518 63 Y N 2.457 122.702 120.300 -0.092 0.000 2.492 63 Y HA 0.699 5.249 4.550 0.001 0.000 0.346 63 Y C -0.533 175.454 175.900 0.145 0.000 0.997 63 Y CA -1.335 56.737 58.100 -0.046 0.000 1.025 63 Y CB 2.103 40.507 38.460 -0.093 0.000 1.263 63 Y HN 0.446 nan 8.280 nan 0.000 0.454 64 I N 2.980 123.729 120.570 0.298 0.000 2.842 64 I HA 0.456 4.626 4.170 0.000 0.000 0.297 64 I C -2.189 174.168 176.117 0.400 0.000 1.380 64 I CA -0.989 60.523 61.300 0.354 0.000 1.018 64 I CB 2.010 40.200 38.000 0.315 0.000 1.311 64 I HN 0.555 nan 8.210 nan 0.000 0.439 65 L N 6.653 128.116 121.223 0.401 0.000 2.322 65 L HA 0.861 5.201 4.340 0.000 0.000 0.281 65 L C -0.548 176.446 176.870 0.208 0.000 1.014 65 L CA -0.029 55.024 54.840 0.355 0.000 0.815 65 L CB 1.477 43.698 42.059 0.270 0.000 1.247 65 L HN 0.629 nan 8.230 nan 0.000 0.421 66 A N 3.689 126.582 122.820 0.121 0.000 2.317 66 A HA 0.754 5.075 4.320 0.000 0.000 0.327 66 A C -1.202 176.397 177.584 0.025 0.000 1.178 66 A CA -0.270 51.779 52.037 0.020 0.000 0.817 66 A CB 0.256 19.233 19.000 -0.039 0.000 1.189 66 A HN 0.996 nan 8.150 nan 0.000 0.489 67 H N -1.204 117.804 119.070 -0.104 0.000 3.016 67 H HA 0.867 5.423 4.556 0.000 0.000 0.362 67 H C -0.741 174.510 175.328 -0.128 0.000 1.233 67 H CA -0.297 55.658 56.048 -0.154 0.000 1.124 67 H CB 1.807 31.481 29.762 -0.146 0.000 1.850 67 H HN 0.596 nan 8.280 nan 0.000 0.549 68 T N 0.402 114.920 114.554 -0.059 0.000 2.889 68 T HA 0.242 4.592 4.350 0.000 0.000 0.315 68 T C -1.226 173.469 174.700 -0.008 0.000 1.291 68 T CA -0.847 61.213 62.100 -0.066 0.000 1.028 68 T CB 1.519 70.326 68.868 -0.101 0.000 1.235 68 T HN 0.760 nan 8.240 nan 0.000 0.491 69 E N 1.891 122.118 120.200 0.046 0.000 2.383 69 E HA 0.522 4.872 4.350 0.000 0.000 0.264 69 E C -0.723 175.978 176.600 0.168 0.000 1.050 69 E CA -0.193 56.268 56.400 0.101 0.000 0.896 69 E CB 0.589 30.331 29.700 0.070 0.000 0.982 69 E HN 0.448 nan 8.360 nan 0.000 0.424 70 F N -1.589 118.282 119.950 -0.131 0.000 2.693 70 F HA 0.438 4.965 4.527 0.000 0.000 0.309 70 F C -1.289 174.440 175.800 -0.118 0.000 1.129 70 F CA -1.184 56.722 58.000 -0.157 0.000 0.948 70 F CB 1.227 39.992 39.000 -0.392 0.000 1.315 70 F HN 0.085 nan 8.300 nan 0.000 0.447 71 T N 4.189 118.586 114.554 -0.261 0.000 2.912 71 T HA 0.473 4.823 4.350 0.000 0.000 0.326 71 T C -2.813 171.706 174.700 -0.302 0.000 1.080 71 T CA -1.112 60.776 62.100 -0.353 0.000 1.000 71 T CB 1.122 69.919 68.868 -0.119 0.000 1.008 71 T HN 0.435 nan 8.240 nan 0.000 0.473 72 P HA 0.274 nan 4.420 nan 0.000 0.269 72 P C -0.010 177.341 177.300 0.085 0.000 1.215 72 P CA -0.182 62.882 63.100 -0.061 0.000 0.780 72 P CB 0.601 32.309 31.700 0.013 0.000 0.898 73 T N -2.570 112.110 114.554 0.210 0.000 2.858 73 T HA 0.308 4.658 4.350 0.000 0.000 0.285 73 T C 1.015 175.811 174.700 0.160 0.000 1.052 73 T CA -0.456 61.729 62.100 0.142 0.000 1.009 73 T CB 1.535 70.475 68.868 0.120 0.000 1.241 73 T HN 0.215 nan 8.240 nan 0.000 0.542 74 E N 0.582 120.843 120.200 0.103 0.000 2.077 74 E HA -0.082 4.269 4.350 0.000 0.000 0.193 74 E C 1.827 178.482 176.600 0.091 0.000 0.989 74 E CA 2.354 58.804 56.400 0.083 0.000 0.800 74 E CB -0.529 29.200 29.700 0.048 0.000 0.746 74 E HN 0.874 nan 8.360 nan 0.000 0.452 75 T N -2.464 112.143 114.554 0.090 0.000 3.040 75 T HA 0.201 4.551 4.350 0.000 0.000 0.266 75 T C -0.064 174.686 174.700 0.084 0.000 1.005 75 T CA -0.504 61.639 62.100 0.072 0.000 0.906 75 T CB 0.043 68.935 68.868 0.040 0.000 1.082 75 T HN -0.160 nan 8.240 nan 0.000 0.531 76 D N 3.870 124.348 120.400 0.130 0.000 2.389 76 D HA 0.306 4.946 4.640 0.000 0.000 0.247 76 D C 0.572 176.944 176.300 0.121 0.000 1.128 76 D CA 0.434 54.483 54.000 0.082 0.000 0.884 76 D CB 1.573 42.443 40.800 0.117 0.000 1.194 76 D HN 0.524 nan 8.370 nan 0.000 0.441 77 T N -0.546 113.996 114.554 -0.019 0.000 2.925 77 T HA 0.637 4.987 4.350 0.000 0.000 0.285 77 T C -0.658 173.967 174.700 -0.126 0.000 1.021 77 T CA -0.688 61.474 62.100 0.104 0.000 1.042 77 T CB 0.885 69.829 68.868 0.127 0.000 1.037 77 T HN 0.208 nan 8.240 nan 0.000 0.481 78 Y N -0.096 120.412 120.300 0.346 0.000 2.477 78 Y HA 0.719 5.270 4.550 0.001 0.000 0.347 78 Y C 0.180 176.191 175.900 0.186 0.000 0.981 78 Y CA -0.851 57.367 58.100 0.196 0.000 1.033 78 Y CB 2.482 40.977 38.460 0.057 0.000 1.245 78 Y HN 1.210 nan 8.280 nan 0.000 0.455 79 A N 0.783 123.680 122.820 0.128 0.000 2.609 79 A HA 0.723 5.043 4.320 0.000 0.000 0.291 79 A C -1.887 175.636 177.584 -0.102 0.000 1.096 79 A CA -0.741 51.246 52.037 -0.084 0.000 0.684 79 A CB 1.310 20.030 19.000 -0.466 0.000 1.282 79 A HN 0.822 nan 8.150 nan 0.000 0.412 80 c N 0.827 119.341 118.600 -0.142 0.000 2.340 80 c HA 0.820 5.391 4.570 0.000 0.000 0.323 80 c C -0.091 173.914 174.090 -0.141 0.000 1.260 80 c CA -0.441 55.816 56.329 -0.119 0.000 1.464 80 c CB 0.238 42.693 42.510 -0.091 0.000 2.156 80 c HN 0.885 nan 8.230 nan 0.000 0.476 81 R N 4.706 125.131 120.500 -0.126 0.000 2.387 81 R HA 0.793 5.133 4.340 0.000 0.000 0.314 81 R C -1.650 174.585 176.300 -0.108 0.000 0.958 81 R CA -0.319 55.710 56.100 -0.118 0.000 0.846 81 R CB 1.376 31.612 30.300 -0.106 0.000 1.147 81 R HN 0.637 nan 8.270 nan 0.000 0.447 82 V N 4.670 124.519 119.914 -0.108 0.000 2.588 82 V HA 0.411 4.531 4.120 0.000 0.000 0.304 82 V C -0.697 175.339 176.094 -0.097 0.000 1.042 82 V CA -0.898 61.326 62.300 -0.127 0.000 0.877 82 V CB 2.044 33.770 31.823 -0.161 0.000 0.996 82 V HN 0.742 nan 8.190 nan 0.000 0.425 83 K N 4.064 124.406 120.400 -0.097 0.000 2.323 83 K HA 0.631 4.951 4.320 0.000 0.000 0.259 83 K C -0.962 175.623 176.600 -0.026 0.000 0.947 83 K CA -0.692 55.564 56.287 -0.052 0.000 0.819 83 K CB 1.753 34.225 32.500 -0.046 0.000 1.109 83 K HN 0.808 nan 8.250 nan 0.000 0.429 84 H N 1.540 120.547 119.070 -0.106 0.000 3.012 84 H HA 0.098 4.654 4.556 0.000 0.000 0.367 84 H C -0.492 174.827 175.328 -0.016 0.000 1.211 84 H CA -0.481 55.512 56.048 -0.093 0.000 1.139 84 H CB 2.206 31.876 29.762 -0.153 0.000 1.838 84 H HN 0.582 nan 8.280 nan 0.000 0.550 85 D N 1.419 121.502 120.400 -0.528 0.000 2.309 85 D HA -0.131 4.509 4.640 0.000 0.000 0.212 85 D C 1.865 178.089 176.300 -0.126 0.000 0.968 85 D CA 1.530 55.368 54.000 -0.269 0.000 0.882 85 D CB 0.134 40.775 40.800 -0.266 0.000 0.918 85 D HN 0.535 nan 8.370 nan 0.000 0.503 86 S N -0.976 114.711 115.700 -0.022 0.000 2.481 86 S HA -0.026 4.444 4.470 0.000 0.000 0.231 86 S C 0.898 175.556 174.600 0.097 0.000 0.996 86 S CA 0.227 58.510 58.200 0.139 0.000 0.942 86 S CB -0.081 63.316 63.200 0.327 0.000 0.768 86 S HN 0.107 nan 8.310 nan 0.000 0.520 87 M N 0.544 120.189 119.600 0.076 0.000 2.321 87 M HA 0.603 5.083 4.480 0.000 0.000 0.315 87 M C 1.025 177.337 176.300 0.020 0.000 1.052 87 M CA -0.391 54.937 55.300 0.046 0.000 0.936 87 M CB 2.037 34.664 32.600 0.045 0.000 1.639 87 M HN 0.085 nan 8.290 nan 0.000 0.433 88 A N 2.497 125.325 122.820 0.015 0.000 1.933 88 A HA -0.030 4.290 4.320 0.000 0.000 0.218 88 A C 0.575 178.161 177.584 0.003 0.000 1.175 88 A CA 1.421 53.462 52.037 0.006 0.000 0.628 88 A CB -0.062 18.942 19.000 0.007 0.000 0.814 88 A HN 0.857 nan 8.150 nan 0.000 0.444 89 E N -1.062 119.141 120.200 0.005 0.000 2.336 89 E HA 0.451 4.802 4.350 0.000 0.000 0.267 89 E C -2.849 173.749 176.600 -0.004 0.000 0.906 89 E CA -2.582 53.818 56.400 0.000 0.000 0.781 89 E CB 1.159 30.860 29.700 0.002 0.000 1.261 89 E HN 0.011 nan 8.360 nan 0.000 0.436 90 P HA 0.008 nan 4.420 nan 0.000 0.267 90 P C -1.083 176.201 177.300 -0.027 0.000 1.200 90 P CA 0.042 63.127 63.100 -0.025 0.000 0.772 90 P CB 0.455 32.136 31.700 -0.032 0.000 0.855 91 K N 1.307 121.683 120.400 -0.040 0.000 2.235 91 K HA 0.429 4.749 4.320 0.000 0.000 0.266 91 K C -0.951 175.605 176.600 -0.073 0.000 0.980 91 K CA -0.345 55.918 56.287 -0.041 0.000 0.849 91 K CB 0.687 33.166 32.500 -0.035 0.000 1.098 91 K HN 0.309 nan 8.250 nan 0.000 0.445 92 T N 3.335 117.837 114.554 -0.086 0.000 2.772 92 T HA 0.312 4.662 4.350 0.000 0.000 0.288 92 T C -0.969 173.602 174.700 -0.215 0.000 0.994 92 T CA -0.576 61.414 62.100 -0.183 0.000 0.951 92 T CB 1.112 69.850 68.868 -0.217 0.000 0.933 92 T HN 0.271 nan 8.240 nan 0.000 0.447 93 V N 4.741 124.522 119.914 -0.221 0.000 2.384 93 V HA 0.409 4.529 4.120 0.000 0.000 0.287 93 V C -0.854 175.143 176.094 -0.162 0.000 1.020 93 V CA -1.011 61.223 62.300 -0.111 0.000 0.850 93 V CB 0.754 32.568 31.823 -0.016 0.000 0.987 93 V HN 0.787 nan 8.190 nan 0.000 0.436 94 Y N 2.224 122.580 120.300 0.095 0.000 2.301 94 Y HA 0.298 4.848 4.550 -0.000 0.000 0.325 94 Y C 0.137 176.168 175.900 0.219 0.000 1.203 94 Y CA -0.222 57.964 58.100 0.143 0.000 1.255 94 Y CB 0.841 39.365 38.460 0.106 0.000 1.232 94 Y HN 0.746 nan 8.280 nan 0.000 0.501 95 W N 4.882 126.314 121.300 0.219 0.000 2.381 95 W HA 0.085 4.745 4.660 -0.000 0.000 0.321 95 W C -0.466 176.162 176.519 0.183 0.000 1.407 95 W CA -0.705 56.740 57.345 0.166 0.000 1.274 95 W CB 0.192 29.742 29.460 0.149 0.000 1.310 95 W HN 0.407 nan 8.180 nan 0.000 0.551 96 D N 6.267 126.607 120.400 -0.099 0.000 2.473 96 D HA 0.110 4.750 4.640 0.000 0.000 0.226 96 D C 1.457 177.429 176.300 -0.547 0.000 1.089 96 D CA -0.419 53.430 54.000 -0.251 0.000 0.883 96 D CB 0.598 41.367 40.800 -0.052 0.000 1.029 96 D HN 0.635 nan 8.370 nan 0.000 0.517 97 R N 1.909 121.862 120.500 -0.913 0.000 2.285 97 R HA 0.005 4.345 4.340 0.000 0.000 0.213 97 R C -0.226 175.874 176.300 -0.332 0.000 1.068 97 R CA 0.639 56.185 56.100 -0.923 0.000 1.004 97 R CB 0.208 29.818 30.300 -1.150 0.000 0.873 97 R HN 0.140 nan 8.270 nan 0.000 0.467 98 D N 0.522 120.784 120.400 -0.230 0.000 2.369 98 D HA 0.064 4.704 4.640 0.000 0.000 0.211 98 D C 0.698 176.964 176.300 -0.058 0.000 1.077 98 D CA -0.059 53.875 54.000 -0.110 0.000 0.842 98 D CB 0.237 40.982 40.800 -0.092 0.000 0.947 98 D HN 0.256 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.570 119.600 -0.050 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411