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 3l9k_1_D DATA FIRST_RESID 3 DATA SEQUENCE QEVEETLKRI QSHKGVVGTI VVNNEGIPVK STLDNTTTVQ YAGLMSQLAD DATA SEQUENCE KARSVVRDLD PSNDMTFLRV RSKKHEIMVA PDKDFILIVI QNPTD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 4 E N -0.176 120.010 120.200 -0.022 0.000 2.273 4 E HA -0.130 4.220 4.350 0.000 0.000 0.198 4 E C 1.758 178.338 176.600 -0.033 0.000 1.002 4 E CA 1.460 57.845 56.400 -0.026 0.000 0.828 4 E CB 0.014 29.699 29.700 -0.025 0.000 0.747 4 E HN 0.448 nan 8.360 nan 0.000 0.491 5 V N 1.104 120.996 119.914 -0.037 0.000 2.307 5 V HA -0.237 3.883 4.120 0.000 0.000 0.245 5 V C 1.773 177.839 176.094 -0.048 0.000 1.045 5 V CA 2.014 64.285 62.300 -0.048 0.000 1.024 5 V CB -0.198 31.592 31.823 -0.054 0.000 0.651 5 V HN 0.183 nan 8.190 nan 0.000 0.449 6 E N -0.011 120.165 120.200 -0.040 0.000 2.112 6 E HA -0.167 4.183 4.350 0.000 0.000 0.190 6 E C 2.132 178.713 176.600 -0.032 0.000 0.979 6 E CA 0.959 57.337 56.400 -0.037 0.000 0.814 6 E CB -0.200 29.482 29.700 -0.031 0.000 0.762 6 E HN 0.718 nan 8.360 nan 0.000 0.460 7 E N 0.092 120.275 120.200 -0.029 0.000 2.482 7 E HA -0.075 4.276 4.350 0.000 0.000 0.196 7 E C 0.924 177.507 176.600 -0.028 0.000 1.047 7 E CA 0.937 57.322 56.400 -0.025 0.000 0.869 7 E CB 0.216 29.903 29.700 -0.021 0.000 0.836 7 E HN 0.109 nan 8.360 nan 0.000 0.520 8 T N 0.385 114.918 114.554 -0.036 0.000 3.071 8 T HA 0.079 4.430 4.350 0.000 0.000 0.239 8 T C 1.566 176.239 174.700 -0.045 0.000 0.997 8 T CA -0.077 61.998 62.100 -0.042 0.000 1.134 8 T CB -0.054 68.785 68.868 -0.048 0.000 0.928 8 T HN 0.085 nan 8.240 nan 0.000 0.453 9 L N 1.449 122.644 121.223 -0.048 0.000 2.261 9 L HA -0.022 4.318 4.340 0.000 0.000 0.216 9 L C 2.224 179.071 176.870 -0.038 0.000 1.114 9 L CA 1.493 56.304 54.840 -0.049 0.000 0.777 9 L CB -0.106 41.919 42.059 -0.056 0.000 0.910 9 L HN 0.094 nan 8.230 nan 0.000 0.440 10 K N -0.950 119.431 120.400 -0.031 0.000 2.276 10 K HA -0.015 4.305 4.320 0.000 0.000 0.198 10 K C 2.141 178.733 176.600 -0.014 0.000 1.052 10 K CA 0.111 56.385 56.287 -0.022 0.000 0.984 10 K CB 0.133 32.621 32.500 -0.020 0.000 0.836 10 K HN 0.146 nan 8.250 nan 0.000 0.490 11 R N 0.475 120.964 120.500 -0.018 0.000 2.249 11 R HA -0.027 4.313 4.340 0.000 0.000 0.230 11 R C 1.959 178.253 176.300 -0.010 0.000 1.121 11 R CA 1.003 57.095 56.100 -0.013 0.000 0.997 11 R CB -0.039 30.245 30.300 -0.027 0.000 0.867 11 R HN 0.274 nan 8.270 nan 0.000 0.465 12 I N -0.707 119.851 120.570 -0.020 0.000 2.556 12 I HA -0.162 4.008 4.170 0.000 0.000 0.251 12 I C 2.239 178.371 176.117 0.026 0.000 1.105 12 I CA 0.500 61.791 61.300 -0.016 0.000 1.436 12 I CB 0.012 37.990 38.000 -0.036 0.000 1.139 12 I HN 0.031 nan 8.210 nan 0.000 0.438 13 Q N 1.268 121.071 119.800 0.005 0.000 2.443 13 Q HA -0.167 4.173 4.340 0.000 0.000 0.213 13 Q C 1.549 177.562 176.000 0.021 0.000 0.982 13 Q CA 1.892 57.697 55.803 0.004 0.000 0.894 13 Q CB -0.193 28.536 28.738 -0.014 0.000 0.947 13 Q HN 0.518 nan 8.270 nan 0.000 0.480 14 S N -2.016 113.708 115.700 0.040 0.000 2.650 14 S HA 0.122 4.592 4.470 0.000 0.000 0.240 14 S C 0.192 174.841 174.600 0.082 0.000 1.007 14 S CA -0.692 57.533 58.200 0.041 0.000 0.984 14 S CB -0.353 62.863 63.200 0.027 0.000 0.910 14 S HN 0.509 nan 8.310 nan 0.000 0.509 15 H N 2.572 121.635 119.070 -0.012 0.000 2.897 15 H HA 0.149 4.705 4.556 0.001 0.000 0.347 15 H C -0.179 175.146 175.328 -0.004 0.000 1.068 15 H CA 0.065 56.109 56.048 -0.007 0.000 1.426 15 H CB 0.431 30.190 29.762 -0.005 0.000 1.410 15 H HN 0.201 nan 8.280 nan 0.000 0.597 16 K N 2.822 123.031 120.400 -0.318 0.000 2.434 16 K HA -0.162 4.158 4.320 0.000 0.000 0.266 16 K C 0.974 177.430 176.600 -0.240 0.000 1.096 16 K CA 1.240 57.353 56.287 -0.291 0.000 1.182 16 K CB -0.120 32.178 32.500 -0.338 0.000 0.813 16 K HN 0.964 nan 8.250 nan 0.000 0.490 17 G N 1.256 109.997 108.800 -0.099 0.000 2.157 17 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 17 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 17 G C 0.042 174.937 174.900 -0.007 0.000 0.982 17 G CA -0.103 44.969 45.100 -0.046 0.000 0.650 17 G HN 0.435 nan 8.290 nan 0.000 0.527 18 V N 0.479 120.395 119.914 0.003 0.000 2.509 18 V HA 0.516 4.637 4.120 0.000 0.000 0.284 18 V C 1.404 177.492 176.094 -0.011 0.000 1.047 18 V CA 0.026 62.336 62.300 0.017 0.000 0.952 18 V CB 1.640 33.490 31.823 0.046 0.000 0.988 18 V HN 0.066 nan 8.190 nan 0.000 0.469 19 V N 2.861 122.754 119.914 -0.034 0.000 2.806 19 V HA 0.468 4.588 4.120 0.000 0.000 0.239 19 V C 0.966 177.015 176.094 -0.076 0.000 1.113 19 V CA 1.338 63.609 62.300 -0.048 0.000 1.137 19 V CB 0.624 32.415 31.823 -0.053 0.000 0.865 19 V HN 0.954 nan 8.190 nan 0.000 0.482 20 G N -1.143 107.589 108.800 -0.113 0.000 2.708 20 G HA2 0.629 4.589 3.960 0.000 0.000 0.289 20 G HA3 0.629 4.589 3.960 0.000 0.000 0.289 20 G C -1.427 173.398 174.900 -0.125 0.000 1.416 20 G CA -0.219 44.798 45.100 -0.138 0.000 0.829 20 G HN 0.010 nan 8.290 nan 0.000 0.480 21 T N 0.041 114.524 114.554 -0.118 0.000 3.097 21 T HA 0.585 4.935 4.350 0.000 0.000 0.332 21 T C -0.970 173.678 174.700 -0.087 0.000 1.269 21 T CA -0.209 61.839 62.100 -0.087 0.000 1.076 21 T CB 1.262 70.095 68.868 -0.059 0.000 1.209 21 T HN 0.528 nan 8.240 nan 0.000 0.474 22 I N 1.747 122.276 120.570 -0.068 0.000 2.802 22 I HA 0.650 4.821 4.170 0.000 0.000 0.298 22 I C -1.019 175.082 176.117 -0.027 0.000 1.176 22 I CA -1.272 59.998 61.300 -0.050 0.000 1.025 22 I CB 2.506 40.481 38.000 -0.043 0.000 1.243 22 I HN 0.290 nan 8.210 nan 0.000 0.424 23 V N 5.100 124.997 119.914 -0.028 0.000 2.604 23 V HA 0.636 4.756 4.120 0.000 0.000 0.305 23 V C -0.328 175.779 176.094 0.021 0.000 1.043 23 V CA -0.667 61.618 62.300 -0.025 0.000 0.888 23 V CB 2.322 34.083 31.823 -0.104 0.000 0.995 23 V HN 0.448 nan 8.190 nan 0.000 0.429 24 V N 3.257 123.222 119.914 0.086 0.000 3.102 24 V HA 0.601 4.721 4.120 0.000 0.000 0.312 24 V C -0.675 175.575 176.094 0.260 0.000 1.135 24 V CA -0.787 61.591 62.300 0.130 0.000 1.022 24 V CB 2.672 34.556 31.823 0.102 0.000 1.056 24 V HN 1.070 nan 8.190 nan 0.000 0.436 25 N N 1.432 120.273 118.700 0.236 0.000 2.502 25 N HA 0.180 4.920 4.740 0.000 0.000 0.280 25 N C 0.667 176.214 175.510 0.063 0.000 1.223 25 N CA -0.209 52.960 53.050 0.199 0.000 0.966 25 N CB 0.155 38.735 38.487 0.155 0.000 1.203 25 N HN 0.637 nan 8.380 nan 0.000 0.565 26 N N 0.479 119.160 118.700 -0.031 0.000 2.122 26 N HA -0.317 4.423 4.740 0.000 0.000 0.199 26 N C 0.656 176.164 175.510 -0.004 0.000 1.007 26 N CA 2.088 55.119 53.050 -0.032 0.000 0.892 26 N CB -0.649 37.790 38.487 -0.080 0.000 1.050 26 N HN 0.793 nan 8.380 nan 0.000 0.468 27 E N -1.028 119.173 120.200 0.001 0.000 2.481 27 E HA 0.181 4.531 4.350 0.000 0.000 0.195 27 E C 0.525 177.140 176.600 0.025 0.000 1.047 27 E CA 0.324 56.729 56.400 0.009 0.000 0.867 27 E CB -0.107 29.597 29.700 0.006 0.000 0.858 27 E HN 0.613 nan 8.360 nan 0.000 0.513 28 G N 1.409 110.232 108.800 0.039 0.000 2.164 28 G HA2 -0.181 3.779 3.960 0.000 0.000 0.212 28 G HA3 -0.181 3.779 3.960 0.000 0.000 0.212 28 G C -0.149 174.782 174.900 0.052 0.000 1.031 28 G CA -0.449 44.680 45.100 0.048 0.000 0.730 28 G HN 0.107 nan 8.290 nan 0.000 0.501 29 I N 0.829 121.435 120.570 0.061 0.000 2.406 29 I HA 0.353 4.523 4.170 0.000 0.000 0.290 29 I C -2.176 173.981 176.117 0.067 0.000 0.999 29 I CA -2.812 58.522 61.300 0.058 0.000 1.124 29 I CB 1.624 39.655 38.000 0.052 0.000 1.289 29 I HN -0.142 nan 8.210 nan 0.000 0.441 30 P HA 0.164 nan 4.420 nan 0.000 0.271 30 P C 0.567 177.885 177.300 0.031 0.000 1.216 30 P CA 0.017 63.141 63.100 0.040 0.000 0.771 30 P CB 1.468 33.187 31.700 0.031 0.000 0.864 31 V N 2.940 122.862 119.914 0.014 0.000 2.906 31 V HA 0.131 4.251 4.120 0.000 0.000 0.221 31 V C 1.026 177.101 176.094 -0.032 0.000 1.147 31 V CA 0.997 63.291 62.300 -0.011 0.000 1.235 31 V CB -0.370 31.422 31.823 -0.052 0.000 1.000 31 V HN 0.424 nan 8.190 nan 0.000 0.510 32 K N 0.451 120.817 120.400 -0.056 0.000 2.123 32 K HA 0.617 4.937 4.320 0.000 0.000 0.248 32 K C -0.920 175.653 176.600 -0.045 0.000 0.969 32 K CA 0.096 56.352 56.287 -0.052 0.000 0.882 32 K CB 1.702 34.161 32.500 -0.068 0.000 1.080 32 K HN 0.437 nan 8.250 nan 0.000 0.441 33 S N 0.063 115.738 115.700 -0.042 0.000 2.583 33 S HA 0.035 4.505 4.470 0.000 0.000 0.294 33 S C -0.220 174.351 174.600 -0.048 0.000 1.121 33 S CA -0.521 57.651 58.200 -0.046 0.000 0.910 33 S CB 0.887 64.065 63.200 -0.037 0.000 1.102 33 S HN 0.687 nan 8.310 nan 0.000 0.451 34 T N 3.123 117.641 114.554 -0.061 0.000 3.278 34 T HA 0.452 4.802 4.350 0.000 0.000 0.251 34 T C 0.242 174.906 174.700 -0.061 0.000 1.039 34 T CA -0.111 61.956 62.100 -0.055 0.000 0.935 34 T CB -0.907 67.928 68.868 -0.054 0.000 1.034 34 T HN 0.488 nan 8.240 nan 0.000 0.575 35 L N 1.245 122.430 121.223 -0.063 0.000 2.333 35 L HA 0.525 4.865 4.340 0.000 0.000 0.263 35 L C -0.498 176.354 176.870 -0.030 0.000 1.014 35 L CA -1.537 53.267 54.840 -0.061 0.000 0.820 35 L CB 1.816 43.812 42.059 -0.106 0.000 1.352 35 L HN 0.255 nan 8.230 nan 0.000 0.421 36 D N -0.579 119.812 120.400 -0.016 0.000 2.488 36 D HA -0.104 4.536 4.640 0.000 0.000 0.238 36 D C 0.585 176.891 176.300 0.010 0.000 1.138 36 D CA 0.016 54.016 54.000 0.000 0.000 0.873 36 D CB 0.606 41.411 40.800 0.008 0.000 1.183 36 D HN 0.553 nan 8.370 nan 0.000 0.458 37 N N 1.162 119.868 118.700 0.012 0.000 2.244 37 N HA -0.196 4.544 4.740 0.000 0.000 0.183 37 N C 1.641 177.170 175.510 0.030 0.000 1.016 37 N CA 1.817 54.877 53.050 0.017 0.000 0.866 37 N CB -0.111 38.383 38.487 0.013 0.000 0.980 37 N HN 0.680 nan 8.380 nan 0.000 0.430 38 T N -3.911 110.662 114.554 0.031 0.000 2.788 38 T HA -0.092 4.258 4.350 0.000 0.000 0.268 38 T C 1.901 176.637 174.700 0.060 0.000 1.044 38 T CA 1.732 63.855 62.100 0.039 0.000 1.139 38 T CB -0.890 67.996 68.868 0.031 0.000 0.867 38 T HN 0.027 nan 8.240 nan 0.000 0.454 39 T N 1.945 116.542 114.554 0.072 0.000 2.698 39 T HA -0.054 4.296 4.350 0.000 0.000 0.260 39 T C 2.255 177.056 174.700 0.169 0.000 1.044 39 T CA 1.768 63.944 62.100 0.127 0.000 1.149 39 T CB -1.078 67.856 68.868 0.111 0.000 0.864 39 T HN 0.456 nan 8.240 nan 0.000 0.419 40 T N 2.281 116.888 114.554 0.089 0.000 2.792 40 T HA -0.148 4.202 4.350 0.000 0.000 0.268 40 T C 2.012 176.777 174.700 0.108 0.000 1.059 40 T CA 1.035 63.176 62.100 0.069 0.000 1.136 40 T CB -0.644 68.232 68.868 0.014 0.000 0.846 40 T HN 0.162 nan 8.240 nan 0.000 0.489 41 V N 1.072 121.042 119.914 0.094 0.000 2.244 41 V HA -0.196 3.924 4.120 0.000 0.000 0.244 41 V C 2.703 178.855 176.094 0.097 0.000 1.042 41 V CA 1.492 63.840 62.300 0.080 0.000 1.006 41 V CB -0.703 31.153 31.823 0.054 0.000 0.641 41 V HN 0.400 nan 8.190 nan 0.000 0.446 42 Q N -0.546 119.316 119.800 0.102 0.000 2.007 42 Q HA -0.299 4.041 4.340 0.000 0.000 0.214 42 Q C 2.189 178.215 176.000 0.043 0.000 1.031 42 Q CA 2.800 58.633 55.803 0.050 0.000 0.886 42 Q CB -0.754 28.005 28.738 0.034 0.000 0.992 42 Q HN 0.731 nan 8.270 nan 0.000 0.415 43 Y N 0.118 120.428 120.300 0.016 0.000 2.070 43 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 43 Y C 2.554 178.465 175.900 0.018 0.000 1.148 43 Y CA 1.350 59.459 58.100 0.016 0.000 1.125 43 Y CB -0.900 37.565 38.460 0.008 0.000 0.975 43 Y HN 0.255 nan 8.280 nan 0.000 0.492 44 A N 0.357 123.294 122.820 0.196 0.000 1.881 44 A HA -0.282 4.038 4.320 0.000 0.000 0.219 44 A C 2.598 180.227 177.584 0.076 0.000 1.215 44 A CA 2.422 54.528 52.037 0.115 0.000 0.648 44 A CB -1.694 17.360 19.000 0.090 0.000 0.832 44 A HN 0.532 nan 8.150 nan 0.000 0.455 45 G N -0.426 108.408 108.800 0.057 0.000 2.514 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 45 G C 1.578 176.489 174.900 0.018 0.000 1.198 45 G CA 1.236 46.355 45.100 0.031 0.000 0.780 45 G HN 0.456 nan 8.290 nan 0.000 0.565 46 L N -0.341 120.882 121.223 0.001 0.000 2.005 46 L HA -0.058 4.282 4.340 0.000 0.000 0.207 46 L C 3.124 179.996 176.870 0.003 0.000 1.072 46 L CA 0.849 55.678 54.840 -0.018 0.000 0.744 46 L CB -0.491 41.525 42.059 -0.070 0.000 0.895 46 L HN 0.145 nan 8.230 nan 0.000 0.433 47 M N -0.526 119.090 119.600 0.027 0.000 2.159 47 M HA -0.169 4.311 4.480 0.000 0.000 0.263 47 M C 2.536 178.864 176.300 0.048 0.000 1.063 47 M CA 1.409 56.739 55.300 0.051 0.000 1.110 47 M CB -1.420 31.239 32.600 0.099 0.000 1.374 47 M HN 0.116 nan 8.290 nan 0.000 0.411 48 S N 0.138 115.868 115.700 0.049 0.000 2.356 48 S HA -0.182 4.288 4.470 0.000 0.000 0.223 48 S C 1.917 176.535 174.600 0.029 0.000 1.032 48 S CA 1.302 59.528 58.200 0.043 0.000 1.005 48 S CB -0.051 63.175 63.200 0.043 0.000 0.867 48 S HN 0.522 nan 8.310 nan 0.000 0.449 49 Q N 0.169 119.982 119.800 0.021 0.000 2.002 49 Q HA -0.158 4.183 4.340 0.000 0.000 0.204 49 Q C 2.222 178.229 176.000 0.012 0.000 0.988 49 Q CA 1.639 57.449 55.803 0.012 0.000 0.843 49 Q CB -0.419 28.322 28.738 0.005 0.000 0.908 49 Q HN 0.357 nan 8.270 nan 0.000 0.420 50 L N 0.749 121.979 121.223 0.011 0.000 1.997 50 L HA -0.258 4.082 4.340 0.000 0.000 0.216 50 L C 2.202 179.081 176.870 0.016 0.000 1.074 50 L CA 2.343 57.190 54.840 0.011 0.000 0.763 50 L CB -1.010 41.056 42.059 0.011 0.000 0.890 50 L HN 0.232 nan 8.230 nan 0.000 0.434 51 A N -1.104 121.732 122.820 0.026 0.000 1.940 51 A HA -0.247 4.073 4.320 0.000 0.000 0.219 51 A C 1.930 179.529 177.584 0.025 0.000 1.176 51 A CA 1.969 54.025 52.037 0.032 0.000 0.631 51 A CB -0.869 18.159 19.000 0.047 0.000 0.814 51 A HN 0.552 nan 8.150 nan 0.000 0.446 52 D N -0.379 120.033 120.400 0.021 0.000 2.077 52 D HA -0.152 4.489 4.640 0.000 0.000 0.193 52 D C 1.910 178.217 176.300 0.011 0.000 0.989 52 D CA 1.763 55.771 54.000 0.015 0.000 0.831 52 D CB -0.345 40.462 40.800 0.012 0.000 0.979 52 D HN 0.397 nan 8.370 nan 0.000 0.449 53 K N 0.989 121.395 120.400 0.008 0.000 2.015 53 K HA -0.200 4.120 4.320 0.000 0.000 0.216 53 K C 1.876 178.479 176.600 0.006 0.000 1.052 53 K CA 1.972 58.262 56.287 0.005 0.000 0.937 53 K CB -0.778 31.724 32.500 0.003 0.000 0.719 53 K HN 0.079 nan 8.250 nan 0.000 0.446 54 A N 0.743 123.567 122.820 0.007 0.000 1.859 54 A HA -0.250 4.070 4.320 0.000 0.000 0.217 54 A C 2.280 179.870 177.584 0.010 0.000 1.198 54 A CA 2.207 54.247 52.037 0.006 0.000 0.629 54 A CB -0.823 18.181 19.000 0.007 0.000 0.830 54 A HN 0.443 nan 8.150 nan 0.000 0.446 55 R N -0.568 119.942 120.500 0.016 0.000 2.139 55 R HA -0.128 4.212 4.340 0.000 0.000 0.243 55 R C 2.473 178.780 176.300 0.012 0.000 1.145 55 R CA 1.686 57.797 56.100 0.018 0.000 0.976 55 R CB -0.228 30.084 30.300 0.020 0.000 0.866 55 R HN 0.606 nan 8.270 nan 0.000 0.449 56 S N -0.442 115.264 115.700 0.009 0.000 2.362 56 S HA -0.061 4.409 4.470 0.000 0.000 0.221 56 S C 1.965 176.568 174.600 0.005 0.000 1.032 56 S CA 0.833 59.036 58.200 0.006 0.000 0.973 56 S CB -0.098 63.105 63.200 0.005 0.000 0.849 56 S HN 0.069 nan 8.310 nan 0.000 0.465 57 V N 2.126 122.042 119.914 0.004 0.000 2.250 57 V HA -0.219 3.901 4.120 0.000 0.000 0.250 57 V C 2.351 178.447 176.094 0.004 0.000 1.060 57 V CA 1.829 64.130 62.300 0.003 0.000 1.030 57 V CB -0.788 31.036 31.823 0.001 0.000 0.643 57 V HN 0.340 nan 8.190 nan 0.000 0.445 58 V N -0.396 119.522 119.914 0.007 0.000 2.392 58 V HA -0.233 3.887 4.120 0.000 0.000 0.249 58 V C 2.621 178.720 176.094 0.008 0.000 1.059 58 V CA 1.812 64.118 62.300 0.009 0.000 1.051 58 V CB -0.825 31.006 31.823 0.013 0.000 0.658 58 V HN 0.433 nan 8.190 nan 0.000 0.455 59 R N 0.305 120.810 120.500 0.008 0.000 2.148 59 R HA -0.096 4.245 4.340 0.000 0.000 0.227 59 R C 1.784 178.087 176.300 0.005 0.000 1.103 59 R CA 1.285 57.389 56.100 0.006 0.000 0.983 59 R CB -0.627 29.676 30.300 0.006 0.000 0.874 59 R HN 0.587 nan 8.270 nan 0.000 0.451 60 D N 0.075 120.477 120.400 0.004 0.000 2.271 60 D HA 0.009 4.649 4.640 0.000 0.000 0.206 60 D C 1.999 178.301 176.300 0.003 0.000 0.967 60 D CA 0.345 54.346 54.000 0.003 0.000 0.867 60 D CB -0.019 40.783 40.800 0.002 0.000 0.960 60 D HN 0.139 nan 8.370 nan 0.000 0.509 61 L N -0.018 121.206 121.223 0.003 0.000 2.201 61 L HA -0.022 4.319 4.340 0.000 0.000 0.212 61 L C 0.420 177.292 176.870 0.004 0.000 1.105 61 L CA 0.831 55.673 54.840 0.003 0.000 0.775 61 L CB 0.072 42.133 42.059 0.003 0.000 0.913 61 L HN -0.053 nan 8.230 nan 0.000 0.440 62 D N -2.209 118.194 120.400 0.005 0.000 2.726 62 D HA 0.125 4.765 4.640 0.000 0.000 0.203 62 D C -2.387 173.916 176.300 0.005 0.000 1.297 62 D CA -1.141 52.862 54.000 0.005 0.000 0.863 62 D CB 1.861 42.664 40.800 0.006 0.000 1.669 62 D HN -0.307 nan 8.370 nan 0.000 0.561 63 P HA -0.005 nan 4.420 nan 0.000 0.225 63 P C 0.971 178.274 177.300 0.005 0.000 1.156 63 P CA 0.685 63.787 63.100 0.004 0.000 0.787 63 P CB 0.233 31.935 31.700 0.003 0.000 0.802 64 S N -2.545 113.158 115.700 0.005 0.000 2.710 64 S HA 0.134 4.604 4.470 0.000 0.000 0.224 64 S C 0.585 175.189 174.600 0.007 0.000 0.948 64 S CA -0.333 57.870 58.200 0.005 0.000 0.949 64 S CB -1.039 62.164 63.200 0.005 0.000 0.778 64 S HN -0.070 nan 8.310 nan 0.000 0.498 65 N N 1.279 119.984 118.700 0.009 0.000 2.269 65 N HA 0.515 5.255 4.740 0.000 0.000 0.304 65 N C -2.263 173.255 175.510 0.013 0.000 1.072 65 N CA -0.392 52.665 53.050 0.012 0.000 0.802 65 N CB 1.904 40.398 38.487 0.012 0.000 1.348 65 N HN 0.042 nan 8.380 nan 0.000 0.484 66 D N 1.488 121.898 120.400 0.017 0.000 2.757 66 D HA 0.187 4.828 4.640 0.000 0.000 0.249 66 D C -0.146 176.172 176.300 0.030 0.000 1.168 66 D CA -0.381 53.631 54.000 0.020 0.000 0.870 66 D CB 1.742 42.552 40.800 0.017 0.000 1.411 66 D HN 0.507 nan 8.370 nan 0.000 0.525 67 M N 1.633 121.253 119.600 0.034 0.000 2.245 67 M HA 0.083 4.563 4.480 0.000 0.000 0.344 67 M C 0.917 177.258 176.300 0.069 0.000 1.170 67 M CA 0.578 55.907 55.300 0.048 0.000 1.135 67 M CB 0.964 33.591 32.600 0.045 0.000 1.574 67 M HN 0.468 nan 8.290 nan 0.000 0.452 68 T N 2.559 117.173 114.554 0.101 0.000 2.978 68 T HA 0.228 4.578 4.350 0.000 0.000 0.248 68 T C -0.442 174.389 174.700 0.218 0.000 1.018 68 T CA -0.152 62.019 62.100 0.119 0.000 1.026 68 T CB 0.323 69.248 68.868 0.096 0.000 1.032 68 T HN 0.596 nan 8.240 nan 0.000 0.485 69 F N 1.495 121.453 119.950 0.013 0.000 2.639 69 F HA 0.664 5.192 4.527 0.000 0.000 0.320 69 F C -2.416 173.394 175.800 0.017 0.000 1.128 69 F CA -2.579 55.429 58.000 0.015 0.000 1.037 69 F CB 1.673 40.680 39.000 0.012 0.000 1.288 69 F HN 0.190 nan 8.300 nan 0.000 0.463 70 L N 6.676 127.855 121.223 -0.074 0.000 2.370 70 L HA 0.869 5.209 4.340 0.000 0.000 0.266 70 L C -1.652 174.993 176.870 -0.375 0.000 1.002 70 L CA -0.508 54.191 54.840 -0.234 0.000 0.818 70 L CB 2.139 44.167 42.059 -0.052 0.000 1.325 70 L HN 0.708 nan 8.230 nan 0.000 0.418 71 R N 3.864 124.165 120.500 -0.331 0.000 2.515 71 R HA 0.673 5.013 4.340 0.000 0.000 0.278 71 R C -1.690 174.545 176.300 -0.108 0.000 1.107 71 R CA -0.797 55.167 56.100 -0.226 0.000 0.945 71 R CB 1.275 31.383 30.300 -0.320 0.000 1.219 71 R HN 0.672 nan 8.270 nan 0.000 0.434 72 V N 1.248 121.141 119.914 -0.034 0.000 2.459 72 V HA 0.599 4.719 4.120 0.000 0.000 0.295 72 V C -0.470 175.649 176.094 0.041 0.000 1.029 72 V CA -0.854 61.446 62.300 -0.000 0.000 0.874 72 V CB 1.654 33.486 31.823 0.015 0.000 0.985 72 V HN 0.876 nan 8.190 nan 0.000 0.438 73 R N 4.314 124.831 120.500 0.029 0.000 2.295 73 R HA 0.648 4.988 4.340 0.000 0.000 0.324 73 R C -0.177 176.142 176.300 0.032 0.000 0.968 73 R CA -0.205 55.925 56.100 0.050 0.000 0.837 73 R CB 1.621 31.936 30.300 0.025 0.000 1.133 73 R HN 0.987 nan 8.270 nan 0.000 0.450 74 S N 2.807 118.526 115.700 0.032 0.000 2.745 74 S HA 0.289 4.759 4.470 0.000 0.000 0.292 74 S C 0.758 175.318 174.600 -0.068 0.000 1.127 74 S CA -1.012 57.153 58.200 -0.059 0.000 1.007 74 S CB 1.463 64.534 63.200 -0.215 0.000 1.165 74 S HN 0.554 nan 8.310 nan 0.000 0.544 75 K N 0.653 120.998 120.400 -0.092 0.000 2.296 75 K HA 0.049 4.369 4.320 0.000 0.000 0.200 75 K C 1.432 177.979 176.600 -0.088 0.000 1.048 75 K CA 0.779 57.025 56.287 -0.069 0.000 0.966 75 K CB -0.056 32.409 32.500 -0.058 0.000 0.754 75 K HN 0.427 nan 8.250 nan 0.000 0.466 76 K N -0.046 120.243 120.400 -0.185 0.000 2.211 76 K HA -0.026 4.294 4.320 0.000 0.000 0.201 76 K C 0.306 176.868 176.600 -0.063 0.000 1.052 76 K CA 0.723 56.897 56.287 -0.187 0.000 0.973 76 K CB 0.232 32.547 32.500 -0.309 0.000 0.766 76 K HN 0.294 nan 8.250 nan 0.000 0.466 77 H N -1.891 117.196 119.070 0.028 0.000 2.868 77 H HA 0.331 4.887 4.556 0.000 0.000 0.278 77 H C -1.827 173.523 175.328 0.036 0.000 1.454 77 H CA -1.354 54.715 56.048 0.034 0.000 1.145 77 H CB 0.618 30.407 29.762 0.047 0.000 1.808 77 H HN -0.068 nan 8.280 nan 0.000 0.500 78 E N 0.608 120.986 120.200 0.297 0.000 2.222 78 E HA 0.611 4.961 4.350 0.000 0.000 0.267 78 E C -1.210 175.440 176.600 0.082 0.000 0.884 78 E CA -0.841 55.672 56.400 0.189 0.000 0.764 78 E CB 1.644 31.404 29.700 0.100 0.000 1.169 78 E HN 0.527 nan 8.360 nan 0.000 0.413 79 I N 5.477 126.100 120.570 0.088 0.000 2.377 79 I HA 0.330 4.501 4.170 0.000 0.000 0.293 79 I C 0.089 176.235 176.117 0.048 0.000 0.987 79 I CA -0.597 60.728 61.300 0.042 0.000 1.185 79 I CB 1.111 39.166 38.000 0.091 0.000 1.341 79 I HN 0.496 nan 8.210 nan 0.000 0.455 80 M N 5.805 125.449 119.600 0.073 0.000 2.724 80 M HA 0.807 5.288 4.480 0.000 0.000 0.310 80 M C -1.252 175.147 176.300 0.164 0.000 1.217 80 M CA -0.983 54.386 55.300 0.117 0.000 0.894 80 M CB 2.313 35.075 32.600 0.270 0.000 1.719 80 M HN 0.205 nan 8.290 nan 0.000 0.479 81 V N 1.081 121.133 119.914 0.230 0.000 2.610 81 V HA 0.540 4.660 4.120 0.000 0.000 0.288 81 V C -0.687 175.586 176.094 0.298 0.000 1.055 81 V CA -0.794 61.624 62.300 0.196 0.000 0.902 81 V CB 1.425 33.322 31.823 0.123 0.000 1.030 81 V HN 1.032 nan 8.190 nan 0.000 0.448 82 A N 7.213 130.169 122.820 0.227 0.000 2.294 82 A HA 0.875 5.195 4.320 0.000 0.000 0.316 82 A C -2.598 175.050 177.584 0.106 0.000 1.359 82 A CA -1.448 50.683 52.037 0.157 0.000 0.956 82 A CB 0.569 19.556 19.000 -0.021 0.000 1.155 82 A HN 0.500 nan 8.150 nan 0.000 0.544 83 P HA 0.579 nan 4.420 nan 0.000 0.303 83 P C -1.381 175.961 177.300 0.069 0.000 1.350 83 P CA -0.316 62.837 63.100 0.089 0.000 0.880 83 P CB 1.967 33.716 31.700 0.082 0.000 1.018 84 D N 2.727 123.166 120.400 0.066 0.000 3.100 84 D HA 0.185 4.826 4.640 0.000 0.000 0.350 84 D C 0.658 176.971 176.300 0.021 0.000 1.310 84 D CA -0.225 53.803 54.000 0.047 0.000 0.741 84 D CB 0.402 41.236 40.800 0.056 0.000 1.248 84 D HN 0.373 nan 8.370 nan 0.000 0.527 85 K N -0.052 120.345 120.400 -0.004 0.000 4.642 85 K HA -0.178 4.142 4.320 0.000 0.000 0.455 85 K C -0.479 176.057 176.600 -0.105 0.000 0.346 85 K CA 1.680 57.940 56.287 -0.047 0.000 1.970 85 K CB -0.896 31.573 32.500 -0.051 0.000 0.543 85 K HN 0.277 nan 8.250 nan 0.000 0.546 86 D N -1.023 119.258 120.400 -0.198 0.000 2.486 86 D HA 0.278 4.919 4.640 0.000 0.000 0.243 86 D C -0.010 175.987 176.300 -0.505 0.000 1.146 86 D CA 0.044 53.803 54.000 -0.402 0.000 0.821 86 D CB 0.252 40.644 40.800 -0.679 0.000 1.201 86 D HN 0.046 nan 8.370 nan 0.000 0.525 87 F N 1.210 121.164 119.950 0.008 0.000 2.601 87 F HA 0.537 5.064 4.527 -0.001 0.000 0.309 87 F C -0.585 175.222 175.800 0.012 0.000 1.089 87 F CA -1.869 56.136 58.000 0.008 0.000 0.940 87 F CB 2.255 41.256 39.000 0.002 0.000 1.273 87 F HN -0.138 nan 8.300 nan 0.000 0.450 88 I N 1.669 122.379 120.570 0.233 0.000 2.569 88 I HA 0.544 4.715 4.170 0.000 0.000 0.290 88 I C -2.028 174.150 176.117 0.101 0.000 1.088 88 I CA -0.785 60.598 61.300 0.138 0.000 1.047 88 I CB 2.408 40.472 38.000 0.108 0.000 1.237 88 I HN 0.580 nan 8.210 nan 0.000 0.421 89 L N 6.630 127.898 121.223 0.075 0.000 2.255 89 L HA 0.519 4.859 4.340 0.000 0.000 0.289 89 L C -0.847 176.056 176.870 0.056 0.000 1.046 89 L CA -0.662 54.202 54.840 0.040 0.000 0.816 89 L CB 1.155 43.222 42.059 0.014 0.000 1.197 89 L HN 0.616 nan 8.230 nan 0.000 0.427 90 I N 5.177 125.774 120.570 0.045 0.000 2.440 90 I HA 0.347 4.517 4.170 0.000 0.000 0.294 90 I C -0.104 176.019 176.117 0.011 0.000 0.995 90 I CA -0.105 61.225 61.300 0.050 0.000 1.306 90 I CB 1.773 39.807 38.000 0.057 0.000 1.407 90 I HN 0.331 nan 8.210 nan 0.000 0.501 91 V N 6.816 126.743 119.914 0.021 0.000 2.733 91 V HA 0.580 4.700 4.120 0.000 0.000 0.306 91 V C -1.035 175.036 176.094 -0.038 0.000 1.084 91 V CA -0.643 61.644 62.300 -0.021 0.000 0.905 91 V CB 1.850 33.673 31.823 0.001 0.000 1.010 91 V HN 0.461 nan 8.190 nan 0.000 0.424 92 I N 4.765 125.267 120.570 -0.113 0.000 2.385 92 I HA 0.575 4.745 4.170 0.000 0.000 0.294 92 I C 0.022 176.081 176.117 -0.096 0.000 0.988 92 I CA -0.106 61.093 61.300 -0.168 0.000 1.265 92 I CB 1.134 38.956 38.000 -0.297 0.000 1.388 92 I HN 0.856 nan 8.210 nan 0.000 0.480 93 Q N 4.255 124.023 119.800 -0.053 0.000 2.413 93 Q HA 0.420 4.760 4.340 0.000 0.000 0.276 93 Q C -1.098 174.928 176.000 0.044 0.000 1.099 93 Q CA -0.729 55.081 55.803 0.011 0.000 0.814 93 Q CB 2.678 31.451 28.738 0.059 0.000 1.379 93 Q HN 0.614 nan 8.270 nan 0.000 0.436 94 N N 3.209 121.939 118.700 0.050 0.000 2.589 94 N HA 0.296 5.036 4.740 0.000 0.000 0.232 94 N C -2.371 173.170 175.510 0.052 0.000 1.015 94 N CA -1.380 51.714 53.050 0.073 0.000 0.931 94 N CB 1.103 39.621 38.487 0.053 0.000 1.150 94 N HN 0.338 nan 8.380 nan 0.000 0.512 95 P HA 0.037 nan 4.420 nan 0.000 0.278 95 P C 0.126 177.443 177.300 0.027 0.000 1.270 95 P CA -0.044 63.083 63.100 0.046 0.000 0.800 95 P CB 0.558 32.289 31.700 0.052 0.000 1.142 96 T N -2.253 112.314 114.554 0.021 0.000 3.641 96 T HA 0.489 4.839 4.350 0.000 0.000 0.313 96 T C -0.581 174.126 174.700 0.013 0.000 0.952 96 T CA 0.648 62.755 62.100 0.012 0.000 1.004 96 T CB -1.050 67.821 68.868 0.004 0.000 1.209 96 T HN 0.707 nan 8.240 nan 0.000 0.493 97 D N 0.000 120.410 120.400 0.016 0.000 6.856 97 D HA 0.000 4.640 4.640 0.000 0.000 0.175 97 D CA 0.000 54.008 54.000 0.013 0.000 0.868 97 D CB 0.000 nan 40.800 nan 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683