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 3lkq_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.609 32.600 0.014 0.000 1.302 1 I N 4.027 124.596 120.570 -0.001 0.000 2.325 1 I HA 0.324 4.510 4.170 0.027 0.000 0.291 1 I C -0.252 175.892 176.117 0.046 0.000 1.019 1 I CA 0.087 61.392 61.300 0.008 0.000 1.302 1 I CB 1.088 39.075 38.000 -0.021 0.000 1.401 1 I HN 0.697 nan 8.210 nan 0.000 0.485 2 Q N 6.401 126.256 119.800 0.091 0.000 2.301 2 Q HA 0.634 4.990 4.340 0.027 0.000 0.267 2 Q C -0.679 175.434 176.000 0.188 0.000 1.035 2 Q CA -0.922 54.987 55.803 0.177 0.000 0.856 2 Q CB 2.854 31.695 28.738 0.171 0.000 1.337 2 Q HN 0.454 nan 8.270 nan 0.000 0.450 3 R N 0.554 121.220 120.500 0.276 0.000 2.513 3 R HA 0.365 4.721 4.340 0.027 0.000 0.301 3 R C -0.727 175.705 176.300 0.220 0.000 0.968 3 R CA -0.491 55.740 56.100 0.219 0.000 0.872 3 R CB 2.206 32.624 30.300 0.198 0.000 1.177 3 R HN 0.465 nan 8.270 nan 0.000 0.444 4 T N 3.873 118.513 114.554 0.143 0.000 2.910 4 T HA 0.289 4.655 4.350 0.027 0.000 0.293 4 T C -2.129 172.583 174.700 0.020 0.000 1.015 4 T CA -1.678 60.464 62.100 0.069 0.000 1.094 4 T CB 0.713 69.631 68.868 0.083 0.000 0.968 4 T HN 0.317 nan 8.240 nan 0.000 0.521 5 P HA 0.232 nan 4.420 nan 0.000 0.275 5 P C -0.761 176.555 177.300 0.027 0.000 1.227 5 P CA -0.344 62.747 63.100 -0.014 0.000 0.781 5 P CB 0.612 32.152 31.700 -0.266 0.000 0.906 6 K N 2.537 122.984 120.400 0.078 0.000 2.185 6 K HA 0.497 4.833 4.320 0.027 0.000 0.271 6 K C 0.064 176.701 176.600 0.062 0.000 1.013 6 K CA -0.370 55.959 56.287 0.070 0.000 0.943 6 K CB 0.484 33.036 32.500 0.087 0.000 0.998 6 K HN 0.443 nan 8.250 nan 0.000 0.468 7 I N 2.078 122.695 120.570 0.078 0.000 2.534 7 I HA 0.202 4.388 4.170 0.027 0.000 0.288 7 I C -0.742 175.476 176.117 0.168 0.000 1.077 7 I CA -0.700 60.658 61.300 0.097 0.000 1.051 7 I CB 2.043 40.075 38.000 0.053 0.000 1.234 7 I HN 0.425 nan 8.210 nan 0.000 0.425 8 Q N 4.981 124.944 119.800 0.272 0.000 2.356 8 Q HA 0.707 5.064 4.340 0.027 0.000 0.270 8 Q C -1.459 174.819 176.000 0.464 0.000 1.058 8 Q CA -0.919 55.098 55.803 0.357 0.000 0.802 8 Q CB 3.713 32.673 28.738 0.371 0.000 1.303 8 Q HN 0.411 nan 8.270 nan 0.000 0.444 9 V N 3.076 123.255 119.914 0.441 0.000 2.487 9 V HA 0.670 4.806 4.120 0.027 0.000 0.298 9 V C -1.029 175.404 176.094 0.565 0.000 1.028 9 V CA -0.743 61.767 62.300 0.350 0.000 0.860 9 V CB 0.595 32.579 31.823 0.269 0.000 0.991 9 V HN 0.812 nan 8.190 nan 0.000 0.427 10 Y N 1.507 121.947 120.300 0.234 0.000 2.779 10 Y HA 0.761 5.325 4.550 0.024 0.000 0.340 10 Y C -0.404 175.548 175.900 0.085 0.000 1.252 10 Y CA -1.056 57.239 58.100 0.326 0.000 1.072 10 Y CB 1.042 39.640 38.460 0.231 0.000 1.343 10 Y HN 0.570 nan 8.280 nan 0.000 0.450 11 S N 0.673 116.589 115.700 0.359 0.000 2.593 11 S HA 0.459 4.945 4.470 0.027 0.000 0.297 11 S C 0.633 175.347 174.600 0.189 0.000 1.112 11 S CA -0.568 57.720 58.200 0.146 0.000 1.043 11 S CB 2.250 65.644 63.200 0.324 0.000 1.054 11 S HN 1.021 nan 8.310 nan 0.000 0.516 12 R N 0.674 121.210 120.500 0.059 0.000 2.073 12 R HA -0.049 4.308 4.340 0.027 0.000 0.234 12 R C -0.095 176.108 176.300 -0.161 0.000 1.134 12 R CA 1.333 57.371 56.100 -0.104 0.000 0.952 12 R CB -0.294 29.832 30.300 -0.290 0.000 0.850 12 R HN 0.851 nan 8.270 nan 0.000 0.433 13 H N -0.665 118.513 119.070 0.178 0.000 2.616 13 H HA 0.365 4.938 4.556 0.028 0.000 0.353 13 H C -2.349 173.078 175.328 0.165 0.000 1.170 13 H CA -2.573 53.560 56.048 0.141 0.000 1.212 13 H CB 1.498 31.329 29.762 0.115 0.000 1.653 13 H HN 0.079 nan 8.280 nan 0.000 0.537 14 P HA 0.036 nan 4.420 nan 0.000 0.265 14 P C -0.920 176.512 177.300 0.219 0.000 1.193 14 P CA -0.021 63.208 63.100 0.215 0.000 0.765 14 P CB 0.451 32.239 31.700 0.146 0.000 0.823 15 A N 2.844 125.821 122.820 0.262 0.000 2.409 15 A HA 0.266 4.603 4.320 0.027 0.000 0.267 15 A C 0.143 177.819 177.584 0.153 0.000 1.127 15 A CA 0.020 52.219 52.037 0.269 0.000 0.795 15 A CB -0.210 19.101 19.000 0.517 0.000 1.061 15 A HN 0.573 nan 8.150 nan 0.000 0.502 16 E N 2.617 122.868 120.200 0.084 0.000 2.241 16 E HA 0.180 4.546 4.350 0.027 0.000 0.263 16 E C -0.876 175.729 176.600 0.009 0.000 0.882 16 E CA -0.502 55.924 56.400 0.045 0.000 0.769 16 E CB 0.872 30.587 29.700 0.025 0.000 1.185 16 E HN 0.869 nan 8.360 nan 0.000 0.415 17 N N 1.683 120.398 118.700 0.025 0.000 2.357 17 N HA 0.071 4.827 4.740 0.027 0.000 0.257 17 N C 0.838 176.337 175.510 -0.018 0.000 1.250 17 N CA 1.263 54.320 53.050 0.011 0.000 0.862 17 N CB 0.467 38.974 38.487 0.033 0.000 1.066 17 N HN 0.819 nan 8.380 nan 0.000 0.468 18 G N 0.618 109.393 108.800 -0.041 0.000 2.179 18 G HA2 -0.261 3.715 3.960 0.027 0.000 0.260 18 G HA3 -0.261 3.715 3.960 0.027 0.000 0.260 18 G C -0.278 174.580 174.900 -0.070 0.000 0.977 18 G CA 0.139 45.211 45.100 -0.047 0.000 0.641 18 G HN 0.425 nan 8.290 nan 0.000 0.533 19 K N 0.973 121.317 120.400 -0.094 0.000 2.274 19 K HA 0.623 4.959 4.320 0.027 0.000 0.262 19 K C 0.318 176.819 176.600 -0.164 0.000 0.961 19 K CA -0.498 55.730 56.287 -0.100 0.000 0.833 19 K CB 1.609 34.070 32.500 -0.065 0.000 1.102 19 K HN 0.165 nan 8.250 nan 0.000 0.436 20 S N 2.743 118.354 115.700 -0.149 0.000 2.558 20 S HA 0.082 4.568 4.470 0.027 0.000 0.291 20 S C 0.139 174.648 174.600 -0.151 0.000 1.306 20 S CA 0.310 58.396 58.200 -0.189 0.000 1.056 20 S CB 0.056 63.173 63.200 -0.137 0.000 0.836 20 S HN 0.665 nan 8.310 nan 0.000 0.504 21 N N 1.391 119.968 118.700 -0.206 0.000 3.378 21 N HA 0.451 5.207 4.740 0.027 0.000 0.294 21 N C -2.139 173.360 175.510 -0.019 0.000 1.544 21 N CA -0.581 52.483 53.050 0.024 0.000 0.872 21 N CB 0.535 38.996 38.487 -0.043 0.000 1.670 21 N HN 0.495 nan 8.380 nan 0.000 0.551 22 F N 0.810 120.891 119.950 0.217 0.000 2.507 22 F HA 0.513 5.056 4.527 0.026 0.000 0.325 22 F C -0.094 175.637 175.800 -0.115 0.000 1.116 22 F CA -0.813 57.250 58.000 0.105 0.000 0.930 22 F CB 1.662 40.659 39.000 -0.005 0.000 1.146 22 F HN 0.243 nan 8.300 nan 0.000 0.447 23 L N 4.363 125.352 121.223 -0.391 0.000 2.264 23 L HA 0.458 4.814 4.340 0.027 0.000 0.289 23 L C -0.884 175.723 176.870 -0.439 0.000 1.044 23 L CA -0.160 54.117 54.840 -0.939 0.000 0.807 23 L CB 0.544 41.625 42.059 -1.630 0.000 1.192 23 L HN 0.568 nan 8.230 nan 0.000 0.425 24 N N 3.738 122.127 118.700 -0.519 0.000 2.361 24 N HA 0.544 5.300 4.740 0.027 0.000 0.302 24 N C -1.592 173.681 175.510 -0.394 0.000 1.074 24 N CA -0.678 52.089 53.050 -0.472 0.000 0.850 24 N CB 1.696 39.602 38.487 -0.968 0.000 1.228 24 N HN 0.594 nan 8.380 nan 0.000 0.491 25 c N 3.377 121.932 118.600 -0.076 0.000 2.346 25 c HA 0.415 5.002 4.570 0.027 0.000 0.326 25 c C -1.300 172.969 174.090 0.298 0.000 1.224 25 c CA -0.659 55.720 56.329 0.083 0.000 1.408 25 c CB -0.951 41.590 42.510 0.051 0.000 2.089 25 c HN 0.768 nan 8.230 nan 0.000 0.456 26 Y N 6.700 127.154 120.300 0.256 0.000 2.342 26 Y HA 0.594 5.163 4.550 0.031 0.000 0.338 26 Y C -0.115 175.959 175.900 0.289 0.000 0.965 26 Y CA -0.602 57.697 58.100 0.332 0.000 1.159 26 Y CB 1.288 40.006 38.460 0.430 0.000 1.157 26 Y HN 0.680 nan 8.280 nan 0.000 0.486 27 V N 3.595 123.476 119.914 -0.056 0.000 2.459 27 V HA 0.943 5.079 4.120 0.027 0.000 0.295 27 V C -0.474 175.617 176.094 -0.005 0.000 1.029 27 V CA -0.275 62.005 62.300 -0.033 0.000 0.874 27 V CB 0.844 32.641 31.823 -0.042 0.000 0.985 27 V HN 0.842 nan 8.190 nan 0.000 0.438 28 S N 1.654 117.406 115.700 0.086 0.000 2.656 28 S HA 0.829 5.315 4.470 0.027 0.000 0.273 28 S C 0.630 175.356 174.600 0.211 0.000 1.168 28 S CA 0.008 58.266 58.200 0.096 0.000 0.817 28 S CB 1.141 64.242 63.200 -0.165 0.000 1.146 28 S HN 2.614 nan 8.310 nan 0.000 0.475 29 G N 0.320 109.177 108.800 0.094 0.000 2.168 29 G HA2 -0.206 3.770 3.960 0.027 0.000 0.257 29 G HA3 -0.206 3.770 3.960 0.027 0.000 0.257 29 G C -0.189 174.794 174.900 0.137 0.000 0.997 29 G CA 0.766 45.921 45.100 0.090 0.000 0.708 29 G HN 1.635 nan 8.290 nan 0.000 0.520 30 F N -1.091 118.911 119.950 0.087 0.000 2.440 30 F HA 0.908 5.450 4.527 0.025 0.000 0.328 30 F C 0.112 176.096 175.800 0.305 0.000 1.070 30 F CA -1.737 56.294 58.000 0.051 0.000 1.011 30 F CB 1.473 40.311 39.000 -0.270 0.000 1.226 30 F HN 0.167 nan 8.300 nan 0.000 0.491 31 H N 1.351 120.679 119.070 0.431 0.000 3.129 31 H HA 0.321 4.891 4.556 0.023 0.000 0.342 31 H C -3.005 172.609 175.328 0.477 0.000 1.092 31 H CA -1.478 54.847 56.048 0.462 0.000 1.310 31 H CB 3.060 32.966 29.762 0.240 0.000 1.932 31 H HN 0.481 nan 8.280 nan 0.000 0.507 32 P HA 0.062 nan 4.420 nan 0.000 0.297 32 P C 0.597 178.002 177.300 0.175 0.000 1.303 32 P CA -0.126 63.071 63.100 0.161 0.000 0.753 32 P CB 0.920 32.680 31.700 0.100 0.000 1.281 33 S N -2.813 112.714 115.700 -0.289 0.000 2.478 33 S HA 0.024 4.510 4.470 0.027 0.000 0.222 33 S C 0.481 175.061 174.600 -0.034 0.000 1.008 33 S CA 0.086 57.972 58.200 -0.523 0.000 0.928 33 S CB -0.828 61.478 63.200 -1.490 0.000 0.781 33 S HN 0.276 nan 8.310 nan 0.000 0.518 34 D N 1.685 122.053 120.400 -0.053 0.000 2.458 34 D HA 0.481 5.137 4.640 0.027 0.000 0.243 34 D C -0.477 175.833 176.300 0.016 0.000 1.146 34 D CA 0.566 54.541 54.000 -0.043 0.000 0.877 34 D CB 0.704 41.454 40.800 -0.084 0.000 1.176 34 D HN 0.425 nan 8.370 nan 0.000 0.461 35 I N 0.712 121.258 120.570 -0.039 0.000 2.842 35 I HA 0.170 4.356 4.170 0.027 0.000 0.297 35 I C -1.385 174.653 176.117 -0.132 0.000 1.380 35 I CA -0.628 60.606 61.300 -0.110 0.000 1.018 35 I CB 1.756 39.524 38.000 -0.387 0.000 1.311 35 I HN 0.158 nan 8.210 nan 0.000 0.439 36 E N 5.870 125.972 120.200 -0.164 0.000 2.165 36 E HA 0.589 4.955 4.350 0.027 0.000 0.266 36 E C -1.521 174.910 176.600 -0.281 0.000 0.889 36 E CA -0.743 55.551 56.400 -0.177 0.000 0.756 36 E CB 2.708 32.335 29.700 -0.123 0.000 1.131 36 E HN 0.248 nan 8.360 nan 0.000 0.411 37 V N 3.517 123.168 119.914 -0.440 0.000 2.525 37 V HA 0.309 4.446 4.120 0.027 0.000 0.299 37 V C -0.695 175.116 176.094 -0.472 0.000 1.034 37 V CA -0.866 61.060 62.300 -0.624 0.000 0.863 37 V CB 1.919 32.971 31.823 -1.286 0.000 0.999 37 V HN 0.674 nan 8.190 nan 0.000 0.423 38 D N 3.624 123.861 120.400 -0.271 0.000 2.457 38 D HA 0.572 5.228 4.640 0.027 0.000 0.240 38 D C -1.024 175.210 176.300 -0.110 0.000 1.041 38 D CA -0.471 53.438 54.000 -0.153 0.000 0.861 38 D CB 2.897 43.643 40.800 -0.090 0.000 1.394 38 D HN 0.158 nan 8.370 nan 0.000 0.473 39 L N 1.427 122.614 121.223 -0.059 0.000 2.307 39 L HA 0.466 4.822 4.340 0.027 0.000 0.282 39 L C -0.138 176.734 176.870 0.004 0.000 1.051 39 L CA -0.428 54.394 54.840 -0.030 0.000 0.804 39 L CB 0.996 43.033 42.059 -0.037 0.000 1.197 39 L HN 0.191 nan 8.230 nan 0.000 0.431 40 L N 3.128 124.369 121.223 0.030 0.000 2.365 40 L HA 0.577 4.933 4.340 0.027 0.000 0.273 40 L C -0.188 176.699 176.870 0.029 0.000 1.000 40 L CA -0.764 54.090 54.840 0.023 0.000 0.819 40 L CB 2.033 44.093 42.059 0.002 0.000 1.284 40 L HN 0.528 nan 8.230 nan 0.000 0.418 41 K N 3.392 123.767 120.400 -0.042 0.000 2.394 41 K HA 0.277 4.613 4.320 0.027 0.000 0.260 41 K C -0.323 176.162 176.600 -0.193 0.000 0.967 41 K CA -0.520 55.616 56.287 -0.251 0.000 0.855 41 K CB 0.763 33.186 32.500 -0.129 0.000 1.101 41 K HN 0.639 nan 8.250 nan 0.000 0.433 42 N N 3.384 121.942 118.700 -0.236 0.000 2.707 42 N HA -0.246 4.510 4.740 0.027 0.000 0.253 42 N C 0.571 176.040 175.510 -0.068 0.000 0.998 42 N CA 1.505 54.480 53.050 -0.124 0.000 0.751 42 N CB -1.115 37.310 38.487 -0.105 0.000 0.920 42 N HN 1.118 nan 8.380 nan 0.000 0.539 43 G N -1.491 107.276 108.800 -0.055 0.000 2.225 43 G HA2 -0.306 3.670 3.960 0.027 0.000 0.254 43 G HA3 -0.306 3.670 3.960 0.027 0.000 0.254 43 G C -0.210 174.675 174.900 -0.026 0.000 0.988 43 G CA 0.536 45.618 45.100 -0.030 0.000 0.625 43 G HN 0.445 nan 8.290 nan 0.000 0.527 44 E N 0.340 120.523 120.200 -0.030 0.000 2.191 44 E HA 0.421 4.787 4.350 0.027 0.000 0.274 44 E C 0.425 177.018 176.600 -0.012 0.000 0.948 44 E CA -0.957 55.432 56.400 -0.019 0.000 0.802 44 E CB 1.392 31.082 29.700 -0.017 0.000 1.137 44 E HN 0.439 nan 8.360 nan 0.000 0.397 45 R N 3.006 123.501 120.500 -0.009 0.000 2.484 45 R HA 0.096 4.452 4.340 0.027 0.000 0.293 45 R C -0.061 176.243 176.300 0.006 0.000 1.023 45 R CA -0.074 56.023 56.100 -0.005 0.000 1.037 45 R CB 0.019 30.312 30.300 -0.011 0.000 0.951 45 R HN 0.462 nan 8.270 nan 0.000 0.418 46 I N 4.163 124.742 120.570 0.016 0.000 2.529 46 I HA 0.033 4.220 4.170 0.027 0.000 0.284 46 I C 0.737 176.865 176.117 0.018 0.000 1.082 46 I CA 0.185 61.502 61.300 0.027 0.000 1.406 46 I CB 1.095 39.121 38.000 0.042 0.000 1.405 46 I HN 0.563 nan 8.210 nan 0.000 0.548 47 E N 5.524 125.734 120.200 0.017 0.000 2.345 47 E HA 0.220 4.586 4.350 0.027 0.000 0.259 47 E C -0.062 176.545 176.600 0.011 0.000 1.117 47 E CA -0.607 55.801 56.400 0.014 0.000 0.913 47 E CB 0.655 30.362 29.700 0.012 0.000 1.057 47 E HN 0.401 nan 8.360 nan 0.000 0.432 48 K N -0.951 119.453 120.400 0.008 0.000 3.341 48 K HA -0.154 4.182 4.320 0.027 0.000 0.305 48 K C -0.553 176.032 176.600 -0.024 0.000 1.270 48 K CA 0.011 56.296 56.287 -0.004 0.000 0.897 48 K CB -1.674 30.826 32.500 -0.000 0.000 1.264 48 K HN 0.242 nan 8.250 nan 0.000 0.468 49 V N 1.809 121.716 119.914 -0.013 0.000 2.655 49 V HA -0.019 4.117 4.120 0.027 0.000 0.300 49 V C 0.965 176.993 176.094 -0.109 0.000 1.044 49 V CA 0.650 62.927 62.300 -0.038 0.000 1.095 49 V CB 1.015 32.866 31.823 0.047 0.000 0.952 49 V HN 0.144 nan 8.190 nan 0.000 0.485 50 E N 2.970 122.942 120.200 -0.380 0.000 2.232 50 E HA 0.681 5.047 4.350 0.027 0.000 0.264 50 E C -1.114 175.063 176.600 -0.705 0.000 0.973 50 E CA -0.715 55.319 56.400 -0.609 0.000 0.849 50 E CB 1.880 31.085 29.700 -0.823 0.000 1.198 50 E HN 0.974 nan 8.360 nan 0.000 0.407 51 H N -2.444 116.310 119.070 -0.526 0.000 3.016 51 H HA 0.443 5.016 4.556 0.029 0.000 0.362 51 H C -0.825 174.424 175.328 -0.132 0.000 1.233 51 H CA -1.119 54.635 56.048 -0.491 0.000 1.124 51 H CB 0.819 29.939 29.762 -1.070 0.000 1.850 51 H HN 0.415 nan 8.280 nan 0.000 0.549 52 S N 0.548 116.310 115.700 0.103 0.000 2.624 52 S HA 0.157 4.643 4.470 0.027 0.000 0.263 52 S C -0.302 174.372 174.600 0.123 0.000 1.287 52 S CA -0.802 57.472 58.200 0.123 0.000 0.990 52 S CB 0.494 63.802 63.200 0.180 0.000 0.950 52 S HN 0.662 nan 8.310 nan 0.000 0.561 53 D N 0.684 121.129 120.400 0.074 0.000 2.372 53 D HA 0.197 4.853 4.640 0.027 0.000 0.243 53 D C 0.012 176.335 176.300 0.037 0.000 1.121 53 D CA -0.367 53.670 54.000 0.061 0.000 0.898 53 D CB 0.461 41.279 40.800 0.030 0.000 1.202 53 D HN 0.467 nan 8.370 nan 0.000 0.428 54 L N 1.740 122.988 121.223 0.042 0.000 2.534 54 L HA 0.110 4.466 4.340 0.027 0.000 0.271 54 L C 0.177 177.046 176.870 -0.003 0.000 1.178 54 L CA 0.972 55.829 54.840 0.029 0.000 0.907 54 L CB 0.220 42.303 42.059 0.039 0.000 1.164 54 L HN 0.237 nan 8.230 nan 0.000 0.482 55 S N 3.711 119.303 115.700 -0.179 0.000 2.732 55 S HA 0.882 5.369 4.470 0.027 0.000 0.293 55 S C -1.144 173.263 174.600 -0.322 0.000 1.159 55 S CA -0.500 57.500 58.200 -0.333 0.000 0.847 55 S CB 0.963 63.856 63.200 -0.510 0.000 1.169 55 S HN 0.483 nan 8.310 nan 0.000 0.501 56 F N -0.777 119.007 119.950 -0.278 0.000 2.662 56 F HA 0.808 5.352 4.527 0.027 0.000 0.312 56 F C -0.205 175.619 175.800 0.039 0.000 1.113 56 F CA -0.949 56.924 58.000 -0.211 0.000 0.951 56 F CB 0.859 39.592 39.000 -0.445 0.000 1.344 56 F HN 0.367 nan 8.300 nan 0.000 0.462 57 S N 0.363 116.230 115.700 0.277 0.000 2.681 57 S HA 0.301 4.787 4.470 0.027 0.000 0.270 57 S C 0.864 175.442 174.600 -0.037 0.000 1.209 57 S CA -0.897 57.378 58.200 0.125 0.000 0.988 57 S CB 1.292 64.547 63.200 0.092 0.000 1.006 57 S HN 0.702 nan 8.310 nan 0.000 0.558 58 K N 0.901 121.217 120.400 -0.139 0.000 2.280 58 K HA -0.127 4.209 4.320 0.027 0.000 0.202 58 K C 0.825 177.145 176.600 -0.466 0.000 1.047 58 K CA 1.412 57.518 56.287 -0.302 0.000 0.942 58 K CB -0.223 32.154 32.500 -0.205 0.000 0.739 58 K HN 0.603 nan 8.250 nan 0.000 0.457 59 D N -1.355 118.881 120.400 -0.272 0.000 2.319 59 D HA -0.127 4.529 4.640 0.027 0.000 0.230 59 D C -0.166 176.066 176.300 -0.113 0.000 1.094 59 D CA -0.074 53.803 54.000 -0.205 0.000 0.856 59 D CB -0.469 40.303 40.800 -0.046 0.000 0.915 59 D HN 0.377 nan 8.370 nan 0.000 0.517 60 W N -0.062 121.223 121.300 -0.026 0.000 1.628 60 W HA -0.292 4.382 4.660 0.023 0.000 0.245 60 W C 0.381 176.696 176.519 -0.339 0.000 0.995 60 W CA 0.493 57.707 57.345 -0.218 0.000 0.424 60 W CB -2.437 26.853 29.460 -0.283 0.000 2.004 60 W HN 0.205 nan 8.180 nan 0.000 1.271 61 S N 0.777 116.466 115.700 -0.019 0.000 2.565 61 S HA 0.594 5.080 4.470 0.027 0.000 0.276 61 S C -0.204 174.222 174.600 -0.289 0.000 1.326 61 S CA -0.656 57.475 58.200 -0.116 0.000 1.045 61 S CB 0.828 64.030 63.200 0.004 0.000 0.918 61 S HN 0.060 nan 8.310 nan 0.000 0.505 62 F N 1.928 121.654 119.950 -0.373 0.000 2.382 62 F HA 0.539 5.080 4.527 0.022 0.000 0.331 62 F C 0.278 175.710 175.800 -0.613 0.000 1.121 62 F CA -0.540 57.114 58.000 -0.577 0.000 1.183 62 F CB 0.703 39.138 39.000 -0.943 0.000 1.207 62 F HN 0.755 nan 8.300 nan 0.000 0.555 63 Y N -0.276 119.994 120.300 -0.049 0.000 2.562 63 Y HA 0.848 5.413 4.550 0.024 0.000 0.345 63 Y C -2.002 174.032 175.900 0.223 0.000 1.045 63 Y CA -1.870 56.259 58.100 0.048 0.000 1.028 63 Y CB 1.239 39.708 38.460 0.015 0.000 1.297 63 Y HN 0.459 nan 8.280 nan 0.000 0.463 64 L N 3.454 124.935 121.223 0.430 0.000 2.472 64 L HA 0.504 4.861 4.340 0.027 0.000 0.260 64 L C -1.712 175.443 176.870 0.475 0.000 0.963 64 L CA -1.053 54.024 54.840 0.395 0.000 0.829 64 L CB 2.609 44.894 42.059 0.377 0.000 1.348 64 L HN 0.743 nan 8.230 nan 0.000 0.408 65 L N 2.178 123.671 121.223 0.449 0.000 2.313 65 L HA 0.535 4.891 4.340 0.027 0.000 0.283 65 L C -1.407 175.663 176.870 0.333 0.000 1.013 65 L CA 0.096 55.224 54.840 0.481 0.000 0.816 65 L CB 1.035 43.343 42.059 0.414 0.000 1.236 65 L HN 0.290 nan 8.230 nan 0.000 0.419 66 Y N 5.345 125.815 120.300 0.284 0.000 2.360 66 Y HA 0.620 5.189 4.550 0.030 0.000 0.337 66 Y C -0.748 175.257 175.900 0.176 0.000 1.039 66 Y CA -0.236 57.968 58.100 0.174 0.000 1.109 66 Y CB 1.574 40.075 38.460 0.068 0.000 1.201 66 Y HN 0.611 nan 8.280 nan 0.000 0.458 67 Y N -0.617 119.758 120.300 0.126 0.000 2.581 67 Y HA 0.770 5.335 4.550 0.026 0.000 0.337 67 Y C -0.991 174.969 175.900 0.101 0.000 1.108 67 Y CA -1.123 57.012 58.100 0.058 0.000 1.033 67 Y CB 1.959 40.436 38.460 0.028 0.000 1.318 67 Y HN 0.506 nan 8.280 nan 0.000 0.459 68 T N 1.410 116.083 114.554 0.199 0.000 2.932 68 T HA 0.189 4.555 4.350 0.027 0.000 0.318 68 T C -1.622 173.103 174.700 0.041 0.000 1.265 68 T CA -0.706 61.467 62.100 0.122 0.000 1.036 68 T CB 1.595 70.455 68.868 -0.013 0.000 1.209 68 T HN 0.894 nan 8.240 nan 0.000 0.484 69 E N 3.489 123.590 120.200 -0.165 0.000 2.414 69 E HA 0.303 4.670 4.350 0.027 0.000 0.263 69 E C -0.946 175.576 176.600 -0.130 0.000 1.000 69 E CA 0.124 56.211 56.400 -0.523 0.000 0.914 69 E CB 0.175 29.576 29.700 -0.500 0.000 0.948 69 E HN 0.559 nan 8.360 nan 0.000 0.444 70 F N 0.063 119.753 119.950 -0.433 0.000 2.668 70 F HA 0.462 5.006 4.527 0.029 0.000 0.309 70 F C -1.208 174.412 175.800 -0.299 0.000 1.117 70 F CA -0.988 56.801 58.000 -0.352 0.000 0.951 70 F CB 1.587 40.251 39.000 -0.559 0.000 1.323 70 F HN 0.044 nan 8.300 nan 0.000 0.451 71 T N 4.017 118.311 114.554 -0.434 0.000 2.821 71 T HA 0.373 4.739 4.350 0.027 0.000 0.307 71 T C -2.680 171.728 174.700 -0.487 0.000 1.034 71 T CA -1.270 60.533 62.100 -0.495 0.000 0.953 71 T CB 0.963 69.706 68.868 -0.207 0.000 0.968 71 T HN 0.365 nan 8.240 nan 0.000 0.462 72 P HA 0.258 nan 4.420 nan 0.000 0.271 72 P C -0.170 177.137 177.300 0.012 0.000 1.218 72 P CA -0.171 62.777 63.100 -0.254 0.000 0.780 72 P CB 0.663 32.264 31.700 -0.165 0.000 0.901 73 T N -2.769 111.890 114.554 0.176 0.000 2.838 73 T HA 0.253 4.619 4.350 0.027 0.000 0.292 73 T C 1.015 175.803 174.700 0.147 0.000 1.113 73 T CA -0.693 61.480 62.100 0.123 0.000 1.008 73 T CB 1.673 70.605 68.868 0.106 0.000 1.259 73 T HN 0.406 nan 8.240 nan 0.000 0.520 74 E N 0.372 120.628 120.200 0.094 0.000 2.058 74 E HA -0.145 4.222 4.350 0.027 0.000 0.194 74 E C 1.437 178.090 176.600 0.089 0.000 0.997 74 E CA 1.297 57.745 56.400 0.080 0.000 0.801 74 E CB 0.028 29.757 29.700 0.049 0.000 0.746 74 E HN 0.600 nan 8.360 nan 0.000 0.450 75 K N -0.063 120.387 120.400 0.083 0.000 2.373 75 K HA 0.091 4.427 4.320 0.027 0.000 0.200 75 K C -0.445 176.193 176.600 0.064 0.000 1.054 75 K CA -0.294 56.032 56.287 0.065 0.000 1.065 75 K CB 0.742 33.265 32.500 0.038 0.000 0.886 75 K HN 0.045 nan 8.250 nan 0.000 0.546 76 D N 2.564 123.020 120.400 0.094 0.000 2.424 76 D HA 0.027 4.684 4.640 0.027 0.000 0.244 76 D C -0.395 175.928 176.300 0.040 0.000 1.134 76 D CA 0.700 54.717 54.000 0.027 0.000 0.881 76 D CB 0.960 41.800 40.800 0.066 0.000 1.191 76 D HN 0.074 nan 8.370 nan 0.000 0.445 77 E N 1.581 121.706 120.200 -0.126 0.000 2.151 77 E HA 0.298 4.664 4.350 0.027 0.000 0.275 77 E C -0.824 175.650 176.600 -0.210 0.000 0.936 77 E CA -0.598 55.790 56.400 -0.019 0.000 0.777 77 E CB 1.228 30.928 29.700 -0.001 0.000 1.108 77 E HN 0.331 nan 8.360 nan 0.000 0.401 78 Y N 0.917 121.388 120.300 0.285 0.000 2.487 78 Y HA 0.733 5.298 4.550 0.026 0.000 0.337 78 Y C 0.209 176.219 175.900 0.184 0.000 1.076 78 Y CA -0.684 57.532 58.100 0.194 0.000 1.115 78 Y CB 2.123 40.651 38.460 0.114 0.000 1.235 78 Y HN 0.582 nan 8.280 nan 0.000 0.468 79 A N 0.407 123.364 122.820 0.228 0.000 2.599 79 A HA 0.657 4.993 4.320 0.027 0.000 0.290 79 A C -1.914 175.715 177.584 0.076 0.000 1.101 79 A CA -0.740 51.386 52.037 0.149 0.000 0.674 79 A CB 1.048 20.103 19.000 0.092 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.419 80 c N 0.553 119.184 118.600 0.052 0.000 2.408 80 c HA 0.859 5.445 4.570 0.027 0.000 0.321 80 c C -0.029 174.047 174.090 -0.024 0.000 1.245 80 c CA -0.463 55.864 56.329 -0.004 0.000 1.523 80 c CB 0.647 43.159 42.510 0.003 0.000 2.178 80 c HN 0.924 nan 8.230 nan 0.000 0.488 81 R N 4.626 125.088 120.500 -0.064 0.000 2.393 81 R HA 0.755 5.112 4.340 0.027 0.000 0.315 81 R C -1.803 174.428 176.300 -0.115 0.000 0.952 81 R CA -0.314 55.745 56.100 -0.068 0.000 0.842 81 R CB 1.261 31.526 30.300 -0.057 0.000 1.163 81 R HN 0.638 nan 8.270 nan 0.000 0.450 82 V N 4.517 124.370 119.914 -0.103 0.000 2.487 82 V HA 0.399 4.536 4.120 0.027 0.000 0.298 82 V C -0.612 175.422 176.094 -0.100 0.000 1.028 82 V CA -0.938 61.279 62.300 -0.140 0.000 0.860 82 V CB 1.705 33.441 31.823 -0.146 0.000 0.991 82 V HN 0.739 nan 8.190 nan 0.000 0.427 83 N N 2.540 121.176 118.700 -0.107 0.000 2.269 83 N HA 0.533 5.290 4.740 0.027 0.000 0.304 83 N C -1.280 174.218 175.510 -0.020 0.000 1.072 83 N CA -0.422 52.594 53.050 -0.057 0.000 0.802 83 N CB 1.794 40.245 38.487 -0.060 0.000 1.348 83 N HN 0.909 nan 8.380 nan 0.000 0.484 84 H N 1.439 120.441 119.070 -0.113 0.000 3.017 84 H HA 0.185 4.750 4.556 0.014 0.000 0.346 84 H C 0.153 175.453 175.328 -0.048 0.000 1.286 84 H CA -0.526 55.459 56.048 -0.106 0.000 1.120 84 H CB 1.773 31.457 29.762 -0.131 0.000 1.860 84 H HN 0.263 nan 8.280 nan 0.000 0.542 85 V N 2.543 122.119 119.914 -0.564 0.000 2.392 85 V HA -0.240 3.896 4.120 0.027 0.000 0.249 85 V C 2.165 178.202 176.094 -0.095 0.000 1.059 85 V CA 3.173 65.300 62.300 -0.289 0.000 1.051 85 V CB -0.682 30.966 31.823 -0.292 0.000 0.658 85 V HN 0.926 nan 8.190 nan 0.000 0.455 86 T N -1.848 112.732 114.554 0.044 0.000 3.072 86 T HA 0.090 4.456 4.350 0.027 0.000 0.266 86 T C 0.600 175.361 174.700 0.103 0.000 1.127 86 T CA 0.423 62.614 62.100 0.152 0.000 1.107 86 T CB -0.478 68.564 68.868 0.290 0.000 0.910 86 T HN 0.391 nan 8.240 nan 0.000 0.513 87 L N 1.703 122.976 121.223 0.083 0.000 2.295 87 L HA 0.398 4.755 4.340 0.027 0.000 0.285 87 L C 1.268 178.148 176.870 0.018 0.000 1.035 87 L CA -0.786 54.082 54.840 0.048 0.000 0.806 87 L CB 1.777 43.862 42.059 0.044 0.000 1.214 87 L HN 0.046 nan 8.230 nan 0.000 0.426 88 S N 1.269 116.977 115.700 0.014 0.000 2.368 88 S HA -0.046 4.440 4.470 0.027 0.000 0.225 88 S C 0.575 175.173 174.600 -0.003 0.000 1.030 88 S CA 0.905 59.107 58.200 0.004 0.000 0.999 88 S CB -0.052 63.151 63.200 0.005 0.000 0.844 88 S HN 0.601 nan 8.310 nan 0.000 0.459 89 Q N 0.199 119.998 119.800 -0.002 0.000 2.421 89 Q HA 0.413 4.770 4.340 0.027 0.000 0.280 89 Q C -2.995 172.999 176.000 -0.010 0.000 1.085 89 Q CA -2.222 53.576 55.803 -0.008 0.000 0.807 89 Q CB 1.685 30.419 28.738 -0.006 0.000 1.405 89 Q HN 0.083 nan 8.270 nan 0.000 0.419 90 P HA 0.022 nan 4.420 nan 0.000 0.266 90 P C -0.700 176.589 177.300 -0.018 0.000 1.195 90 P CA 0.206 63.291 63.100 -0.026 0.000 0.768 90 P CB 0.764 32.443 31.700 -0.035 0.000 0.838 91 K N 2.863 123.250 120.400 -0.021 0.000 2.185 91 K HA 0.449 4.785 4.320 0.027 0.000 0.269 91 K C -0.516 176.077 176.600 -0.011 0.000 0.987 91 K CA -0.714 55.566 56.287 -0.011 0.000 0.865 91 K CB 0.499 32.995 32.500 -0.006 0.000 1.090 91 K HN 0.403 nan 8.250 nan 0.000 0.450 92 I N 4.529 125.099 120.570 0.001 0.000 2.339 92 I HA 0.221 4.407 4.170 0.027 0.000 0.290 92 I C -0.705 175.429 176.117 0.028 0.000 0.994 92 I CA -1.038 60.268 61.300 0.009 0.000 1.191 92 I CB 1.820 39.826 38.000 0.010 0.000 1.343 92 I HN 0.232 nan 8.210 nan 0.000 0.458 93 V N 6.684 126.623 119.914 0.043 0.000 2.417 93 V HA 0.338 4.475 4.120 0.027 0.000 0.291 93 V C 0.063 176.219 176.094 0.104 0.000 1.024 93 V CA -0.931 61.411 62.300 0.071 0.000 0.861 93 V CB 1.653 33.526 31.823 0.083 0.000 0.985 93 V HN 0.626 nan 8.190 nan 0.000 0.436 94 K N 2.919 123.385 120.400 0.110 0.000 2.144 94 K HA 0.247 4.584 4.320 0.027 0.000 0.270 94 K C -0.663 176.073 176.600 0.227 0.000 1.005 94 K CA -0.462 55.915 56.287 0.150 0.000 0.932 94 K CB 1.184 33.744 32.500 0.101 0.000 1.021 94 K HN 0.685 nan 8.250 nan 0.000 0.462 95 W N 3.995 125.356 121.300 0.103 0.000 2.356 95 W HA 0.053 4.727 4.660 0.024 0.000 0.311 95 W C -0.565 176.033 176.519 0.131 0.000 1.328 95 W CA -0.007 57.412 57.345 0.124 0.000 1.251 95 W CB 0.389 29.936 29.460 0.145 0.000 1.280 95 W HN 0.404 nan 8.180 nan 0.000 0.524 96 D N 5.334 125.468 120.400 -0.444 0.000 2.481 96 D HA 0.221 4.877 4.640 0.027 0.000 0.246 96 D C 1.120 176.990 176.300 -0.718 0.000 1.109 96 D CA -0.461 53.219 54.000 -0.533 0.000 0.845 96 D CB 1.230 41.918 40.800 -0.188 0.000 1.160 96 D HN 0.564 nan 8.370 nan 0.000 0.534 97 R N 1.662 121.632 120.500 -0.884 0.000 2.154 97 R HA -0.129 4.228 4.340 0.027 0.000 0.248 97 R C 0.197 176.420 176.300 -0.129 0.000 1.155 97 R CA 1.349 57.166 56.100 -0.472 0.000 0.979 97 R CB 0.214 30.313 30.300 -0.335 0.000 0.869 97 R HN 0.438 nan 8.270 nan 0.000 0.452 98 D N -0.954 119.368 120.400 -0.129 0.000 2.427 98 D HA 0.137 4.794 4.640 0.027 0.000 0.224 98 D C 0.320 176.609 176.300 -0.019 0.000 1.157 98 D CA 0.410 54.383 54.000 -0.046 0.000 0.828 98 D CB 0.518 41.288 40.800 -0.049 0.000 0.974 98 D HN 0.092 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411