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 2dyp_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 0.000 176.265 176.300 -0.058 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 I N 2.719 123.270 120.570 -0.032 0.000 7.237 1 I HA -0.094 4.074 4.170 -0.003 0.000 0.231 1 I C -1.363 174.749 176.117 -0.008 0.000 1.837 1 I CA 0.621 61.899 61.300 -0.036 0.000 2.037 1 I CB -1.017 36.929 38.000 -0.090 0.000 3.618 1 I HN 0.703 nan 8.210 nan 0.000 0.169 2 Q N 5.833 125.673 119.800 0.066 0.000 2.451 2 Q HA 0.792 5.130 4.340 -0.003 0.000 0.281 2 Q C -0.757 175.353 176.000 0.183 0.000 1.099 2 Q CA -1.078 54.832 55.803 0.180 0.000 0.806 2 Q CB 3.390 32.244 28.738 0.192 0.000 1.419 2 Q HN 0.496 nan 8.270 nan 0.000 0.427 3 R N 0.208 120.870 120.500 0.270 0.000 2.686 3 R HA 0.450 4.788 4.340 -0.003 0.000 0.283 3 R C -0.690 175.716 176.300 0.176 0.000 0.978 3 R CA -0.695 55.524 56.100 0.198 0.000 0.897 3 R CB 2.009 32.421 30.300 0.187 0.000 1.192 3 R HN 0.745 nan 8.270 nan 0.000 0.457 4 T N -0.072 114.550 114.554 0.113 0.000 2.913 4 T HA 0.354 4.702 4.350 -0.003 0.000 0.297 4 T C -2.111 172.604 174.700 0.025 0.000 1.029 4 T CA -1.616 60.514 62.100 0.050 0.000 1.104 4 T CB 1.146 70.048 68.868 0.057 0.000 0.964 4 T HN 0.294 nan 8.240 nan 0.000 0.532 5 P HA 0.425 nan 4.420 nan 0.000 0.280 5 P C -0.825 176.475 177.300 0.001 0.000 1.244 5 P CA -0.656 62.421 63.100 -0.039 0.000 0.784 5 P CB 0.870 32.383 31.700 -0.312 0.000 0.913 6 K N 2.413 122.839 120.400 0.043 0.000 2.166 6 K HA 0.687 5.005 4.320 -0.003 0.000 0.245 6 K C -0.153 176.460 176.600 0.023 0.000 0.967 6 K CA -0.710 55.597 56.287 0.033 0.000 0.863 6 K CB 0.971 33.496 32.500 0.043 0.000 1.107 6 K HN 0.427 nan 8.250 nan 0.000 0.436 7 I N 1.324 121.925 120.570 0.052 0.000 2.722 7 I HA 0.329 4.497 4.170 -0.003 0.000 0.295 7 I C -0.973 175.241 176.117 0.163 0.000 1.161 7 I CA -0.791 60.564 61.300 0.090 0.000 1.032 7 I CB 2.394 40.434 38.000 0.067 0.000 1.244 7 I HN 0.304 nan 8.210 nan 0.000 0.421 8 Q N 4.206 124.167 119.800 0.268 0.000 2.305 8 Q HA 0.590 4.928 4.340 -0.003 0.000 0.271 8 Q C -1.616 174.671 176.000 0.479 0.000 1.046 8 Q CA -0.735 55.282 55.803 0.357 0.000 0.798 8 Q CB 3.632 32.590 28.738 0.368 0.000 1.286 8 Q HN 0.391 nan 8.270 nan 0.000 0.435 9 V N 3.685 123.867 119.914 0.446 0.000 2.448 9 V HA 0.651 4.769 4.120 -0.003 0.000 0.295 9 V C -1.047 175.370 176.094 0.538 0.000 1.025 9 V CA -0.650 61.852 62.300 0.337 0.000 0.859 9 V CB 0.443 32.430 31.823 0.273 0.000 0.988 9 V HN 0.747 nan 8.190 nan 0.000 0.431 10 Y N 1.478 121.854 120.300 0.127 0.000 2.713 10 Y HA 0.753 5.301 4.550 -0.003 0.000 0.335 10 Y C -0.304 175.572 175.900 -0.040 0.000 1.222 10 Y CA -1.399 56.831 58.100 0.217 0.000 1.061 10 Y CB 0.826 39.415 38.460 0.214 0.000 1.314 10 Y HN 0.542 nan 8.280 nan 0.000 0.453 11 S N 0.369 116.189 115.700 0.200 0.000 2.617 11 S HA 0.439 4.907 4.470 -0.003 0.000 0.283 11 S C 0.753 175.449 174.600 0.160 0.000 1.189 11 S CA -0.490 57.757 58.200 0.079 0.000 1.036 11 S CB 2.156 65.555 63.200 0.330 0.000 1.014 11 S HN 0.967 nan 8.310 nan 0.000 0.522 12 R N 0.735 121.267 120.500 0.054 0.000 2.096 12 R HA -0.037 4.301 4.340 -0.003 0.000 0.235 12 R C 0.246 176.392 176.300 -0.257 0.000 1.127 12 R CA 1.409 57.428 56.100 -0.135 0.000 0.968 12 R CB -0.065 30.092 30.300 -0.239 0.000 0.861 12 R HN 0.788 nan 8.270 nan 0.000 0.440 13 H N -1.243 117.945 119.070 0.196 0.000 2.771 13 H HA 0.348 4.902 4.556 -0.003 0.000 0.367 13 H C -2.409 173.024 175.328 0.175 0.000 1.172 13 H CA -2.829 53.311 56.048 0.153 0.000 1.186 13 H CB 1.301 31.136 29.762 0.121 0.000 1.790 13 H HN -0.075 nan 8.280 nan 0.000 0.556 14 P HA 0.025 nan 4.420 nan 0.000 0.264 14 P C -0.566 176.865 177.300 0.219 0.000 1.193 14 P CA 0.067 63.297 63.100 0.217 0.000 0.763 14 P CB 0.306 32.095 31.700 0.148 0.000 0.810 15 A N 4.110 127.094 122.820 0.273 0.000 2.492 15 A HA 0.259 4.577 4.320 -0.003 0.000 0.254 15 A C 0.264 177.936 177.584 0.147 0.000 1.091 15 A CA 0.072 52.273 52.037 0.273 0.000 0.768 15 A CB -0.326 18.968 19.000 0.489 0.000 1.028 15 A HN 0.631 nan 8.150 nan 0.000 0.498 16 E N 3.428 123.678 120.200 0.082 0.000 2.302 16 E HA 0.227 4.575 4.350 -0.003 0.000 0.263 16 E C -1.217 175.385 176.600 0.003 0.000 0.897 16 E CA -1.099 55.324 56.400 0.040 0.000 0.809 16 E CB 0.712 30.426 29.700 0.023 0.000 1.270 16 E HN 0.580 nan 8.360 nan 0.000 0.410 17 N N 2.031 120.742 118.700 0.019 0.000 2.225 17 N HA -0.018 4.720 4.740 -0.003 0.000 0.257 17 N C 1.222 176.717 175.510 -0.025 0.000 1.252 17 N CA 1.984 55.036 53.050 0.005 0.000 0.833 17 N CB 0.738 39.242 38.487 0.027 0.000 1.068 17 N HN 1.040 nan 8.380 nan 0.000 0.468 18 G N 0.154 108.926 108.800 -0.047 0.000 2.234 18 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.260 18 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.260 18 G C 0.237 175.090 174.900 -0.079 0.000 0.987 18 G CA 0.741 45.810 45.100 -0.052 0.000 0.625 18 G HN 0.605 nan 8.290 nan 0.000 0.532 19 K N 1.338 121.679 120.400 -0.099 0.000 2.213 19 K HA 0.668 4.986 4.320 -0.003 0.000 0.270 19 K C 0.565 177.057 176.600 -0.182 0.000 1.002 19 K CA 0.086 56.307 56.287 -0.110 0.000 0.868 19 K CB 1.326 33.780 32.500 -0.077 0.000 1.093 19 K HN 0.222 nan 8.250 nan 0.000 0.454 20 S N 3.568 119.161 115.700 -0.177 0.000 2.558 20 S HA 0.087 4.555 4.470 -0.003 0.000 0.287 20 S C -0.079 174.370 174.600 -0.252 0.000 1.321 20 S CA 0.162 58.217 58.200 -0.243 0.000 1.048 20 S CB 0.005 63.089 63.200 -0.194 0.000 0.844 20 S HN 0.739 nan 8.310 nan 0.000 0.512 21 N N 1.221 119.702 118.700 -0.365 0.000 3.449 21 N HA 0.469 5.207 4.740 -0.003 0.000 0.312 21 N C -2.145 173.232 175.510 -0.222 0.000 1.582 21 N CA -0.527 52.423 53.050 -0.168 0.000 0.850 21 N CB 0.668 39.083 38.487 -0.120 0.000 1.822 21 N HN 0.513 nan 8.380 nan 0.000 0.577 22 F N 1.033 121.160 119.950 0.295 0.000 2.539 22 F HA 0.486 5.011 4.527 -0.003 0.000 0.318 22 F C -0.148 175.590 175.800 -0.103 0.000 1.135 22 F CA -0.698 57.402 58.000 0.168 0.000 0.915 22 F CB 1.601 40.617 39.000 0.028 0.000 1.176 22 F HN 0.222 nan 8.300 nan 0.000 0.440 23 L N 5.208 126.197 121.223 -0.390 0.000 2.275 23 L HA 0.527 4.865 4.340 -0.003 0.000 0.288 23 L C -0.810 175.780 176.870 -0.468 0.000 1.046 23 L CA -0.090 54.164 54.840 -0.978 0.000 0.805 23 L CB 0.321 41.373 42.059 -1.678 0.000 1.193 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 N N 3.633 121.998 118.700 -0.559 0.000 2.370 24 N HA 0.409 5.147 4.740 -0.003 0.000 0.303 24 N C -1.464 173.814 175.510 -0.387 0.000 1.103 24 N CA -0.364 52.411 53.050 -0.459 0.000 0.848 24 N CB 1.940 39.929 38.487 -0.831 0.000 1.235 24 N HN 0.611 nan 8.380 nan 0.000 0.496 25 c N 3.336 121.896 118.600 -0.067 0.000 2.386 25 c HA 0.372 4.940 4.570 -0.003 0.000 0.318 25 c C -0.984 173.272 174.090 0.276 0.000 1.128 25 c CA -0.762 55.614 56.329 0.080 0.000 1.438 25 c CB -1.439 41.115 42.510 0.073 0.000 1.987 25 c HN 0.661 nan 8.230 nan 0.000 0.426 26 Y N 5.786 126.209 120.300 0.205 0.000 2.367 26 Y HA 0.630 5.178 4.550 -0.003 0.000 0.342 26 Y C -0.473 175.577 175.900 0.250 0.000 0.979 26 Y CA -0.358 57.908 58.100 0.276 0.000 1.161 26 Y CB 1.004 39.682 38.460 0.362 0.000 1.155 26 Y HN 0.504 nan 8.280 nan 0.000 0.503 27 V N 6.685 126.611 119.914 0.020 0.000 2.409 27 V HA 0.643 4.761 4.120 -0.003 0.000 0.291 27 V C -0.473 175.655 176.094 0.057 0.000 1.020 27 V CA -0.353 61.946 62.300 -0.002 0.000 0.848 27 V CB 1.010 32.847 31.823 0.023 0.000 0.990 27 V HN 0.855 nan 8.190 nan 0.000 0.430 28 S N 2.265 117.990 115.700 0.042 0.000 2.720 28 S HA 0.826 5.294 4.470 -0.003 0.000 0.287 28 S C 0.701 175.451 174.600 0.250 0.000 1.168 28 S CA -0.024 58.261 58.200 0.142 0.000 0.832 28 S CB 1.632 64.704 63.200 -0.215 0.000 1.166 28 S HN 2.185 nan 8.310 nan 0.000 0.493 29 G N 0.222 109.113 108.800 0.151 0.000 2.180 29 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.263 29 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.263 29 G C -0.147 174.856 174.900 0.171 0.000 0.989 29 G CA 0.835 46.009 45.100 0.124 0.000 0.692 29 G HN 1.551 nan 8.290 nan 0.000 0.526 30 F N -0.715 119.281 119.950 0.078 0.000 2.378 30 F HA 0.886 5.410 4.527 -0.004 0.000 0.325 30 F C 0.188 176.139 175.800 0.251 0.000 1.097 30 F CA -2.009 55.997 58.000 0.010 0.000 1.079 30 F CB 1.219 40.037 39.000 -0.303 0.000 1.240 30 F HN 0.176 nan 8.300 nan 0.000 0.519 31 H N 1.602 120.898 119.070 0.376 0.000 3.129 31 H HA 0.316 4.869 4.556 -0.004 0.000 0.342 31 H C -3.036 172.565 175.328 0.455 0.000 1.092 31 H CA -1.610 54.683 56.048 0.409 0.000 1.310 31 H CB 2.987 32.891 29.762 0.236 0.000 1.932 31 H HN 0.499 nan 8.280 nan 0.000 0.507 32 P HA 0.025 nan 4.420 nan 0.000 0.286 32 P C 0.689 178.006 177.300 0.029 0.000 1.293 32 P CA -0.022 63.115 63.100 0.061 0.000 0.770 32 P CB 0.894 32.637 31.700 0.071 0.000 1.206 33 S N -2.308 113.096 115.700 -0.493 0.000 2.461 33 S HA -0.043 4.425 4.470 -0.003 0.000 0.228 33 S C 0.499 175.055 174.600 -0.073 0.000 1.005 33 S CA 0.190 58.012 58.200 -0.631 0.000 0.942 33 S CB -0.968 61.355 63.200 -1.462 0.000 0.776 33 S HN 0.374 nan 8.310 nan 0.000 0.514 34 D N 1.862 122.215 120.400 -0.078 0.000 2.472 34 D HA 0.319 4.957 4.640 -0.003 0.000 0.248 34 D C -0.276 176.034 176.300 0.017 0.000 1.174 34 D CA 0.681 54.648 54.000 -0.054 0.000 0.883 34 D CB 0.674 41.419 40.800 -0.092 0.000 1.149 34 D HN 0.423 nan 8.370 nan 0.000 0.488 35 I N 0.781 121.341 120.570 -0.017 0.000 2.947 35 I HA 0.193 4.361 4.170 -0.003 0.000 0.301 35 I C -1.727 174.329 176.117 -0.101 0.000 1.453 35 I CA -0.715 60.548 61.300 -0.061 0.000 0.984 35 I CB 2.659 40.514 38.000 -0.242 0.000 1.333 35 I HN 0.063 nan 8.210 nan 0.000 0.475 36 E N 4.159 124.280 120.200 -0.131 0.000 2.234 36 E HA 0.726 5.074 4.350 -0.003 0.000 0.266 36 E C -1.932 174.533 176.600 -0.225 0.000 0.877 36 E CA -0.478 55.833 56.400 -0.148 0.000 0.758 36 E CB 2.151 31.785 29.700 -0.111 0.000 1.170 36 E HN 0.335 nan 8.360 nan 0.000 0.415 37 V N 4.316 124.020 119.914 -0.350 0.000 2.623 37 V HA 0.486 4.604 4.120 -0.003 0.000 0.304 37 V C -1.110 174.652 176.094 -0.554 0.000 1.054 37 V CA -0.964 61.040 62.300 -0.493 0.000 0.882 37 V CB 1.974 33.353 31.823 -0.741 0.000 1.002 37 V HN 0.679 nan 8.190 nan 0.000 0.424 38 D N 4.241 124.442 120.400 -0.331 0.000 2.481 38 D HA 0.608 5.246 4.640 -0.003 0.000 0.244 38 D C -0.730 175.476 176.300 -0.157 0.000 1.057 38 D CA -0.361 53.502 54.000 -0.229 0.000 0.848 38 D CB 3.014 43.734 40.800 -0.133 0.000 1.388 38 D HN 0.302 nan 8.370 nan 0.000 0.475 39 L N 1.658 122.819 121.223 -0.103 0.000 2.295 39 L HA 0.511 4.849 4.340 -0.003 0.000 0.285 39 L C -0.314 176.554 176.870 -0.003 0.000 1.035 39 L CA -0.723 54.091 54.840 -0.043 0.000 0.806 39 L CB 0.989 43.030 42.059 -0.030 0.000 1.214 39 L HN 0.126 nan 8.230 nan 0.000 0.426 40 L N 3.588 124.825 121.223 0.024 0.000 2.362 40 L HA 0.557 4.895 4.340 -0.003 0.000 0.271 40 L C -0.358 176.503 176.870 -0.015 0.000 1.002 40 L CA -0.654 54.191 54.840 0.008 0.000 0.818 40 L CB 2.285 44.337 42.059 -0.012 0.000 1.298 40 L HN 0.500 nan 8.230 nan 0.000 0.420 41 K N 2.943 123.283 120.400 -0.100 0.000 2.425 41 K HA 0.289 4.607 4.320 -0.003 0.000 0.259 41 K C -0.387 176.087 176.600 -0.210 0.000 0.978 41 K CA -0.429 55.660 56.287 -0.330 0.000 0.883 41 K CB 0.582 32.937 32.500 -0.241 0.000 1.110 41 K HN 0.677 nan 8.250 nan 0.000 0.436 42 N N 3.189 121.761 118.700 -0.213 0.000 2.708 42 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 42 N C 0.566 176.037 175.510 -0.065 0.000 1.097 42 N CA 1.536 54.519 53.050 -0.112 0.000 0.710 42 N CB -1.170 37.258 38.487 -0.099 0.000 1.032 42 N HN 1.102 nan 8.380 nan 0.000 0.551 43 G N -0.447 108.320 108.800 -0.055 0.000 2.234 43 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.235 43 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.235 43 G C -0.240 174.640 174.900 -0.032 0.000 0.997 43 G CA 0.443 45.522 45.100 -0.034 0.000 0.623 43 G HN 0.600 nan 8.290 nan 0.000 0.514 44 E N 1.164 121.341 120.200 -0.038 0.000 2.229 44 E HA 0.430 4.778 4.350 -0.003 0.000 0.283 44 E C 0.696 177.283 176.600 -0.022 0.000 1.030 44 E CA -0.819 55.564 56.400 -0.028 0.000 0.836 44 E CB 0.446 30.130 29.700 -0.027 0.000 1.068 44 E HN 0.365 nan 8.360 nan 0.000 0.401 45 R N 4.968 125.457 120.500 -0.019 0.000 2.537 45 R HA 0.127 4.466 4.340 -0.003 0.000 0.280 45 R C -0.438 175.859 176.300 -0.004 0.000 1.058 45 R CA -0.047 56.042 56.100 -0.018 0.000 1.057 45 R CB 0.380 30.665 30.300 -0.025 0.000 0.973 45 R HN 0.557 nan 8.270 nan 0.000 0.438 46 I N 4.597 125.170 120.570 0.004 0.000 2.321 46 I HA 0.072 4.240 4.170 -0.003 0.000 0.291 46 I C 1.093 177.220 176.117 0.016 0.000 0.998 46 I CA -0.412 60.901 61.300 0.021 0.000 1.227 46 I CB 1.871 39.897 38.000 0.043 0.000 1.368 46 I HN 0.644 nan 8.210 nan 0.000 0.466 47 E N 4.533 124.744 120.200 0.018 0.000 2.122 47 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 47 E C 0.575 177.191 176.600 0.027 0.000 0.977 47 E CA 0.692 57.104 56.400 0.021 0.000 0.820 47 E CB 0.053 29.763 29.700 0.016 0.000 0.770 47 E HN 0.544 nan 8.360 nan 0.000 0.462 48 K N 1.764 122.178 120.400 0.023 0.000 2.167 48 K HA 0.252 4.570 4.320 -0.003 0.000 0.275 48 K C -0.099 176.504 176.600 0.006 0.000 1.103 48 K CA -0.279 56.017 56.287 0.016 0.000 0.963 48 K CB 0.384 32.895 32.500 0.018 0.000 1.243 48 K HN -0.155 nan 8.250 nan 0.000 0.407 49 V N -1.292 118.620 119.914 -0.003 0.000 3.078 49 V HA 0.580 4.698 4.120 -0.003 0.000 0.311 49 V C -1.051 174.947 176.094 -0.159 0.000 1.138 49 V CA -1.032 61.243 62.300 -0.042 0.000 1.007 49 V CB 2.137 34.013 31.823 0.088 0.000 1.045 49 V HN 0.607 nan 8.190 nan 0.000 0.432 50 E N 1.382 121.302 120.200 -0.467 0.000 2.277 50 E HA 0.635 4.983 4.350 -0.003 0.000 0.266 50 E C -1.431 174.672 176.600 -0.829 0.000 0.901 50 E CA -0.354 55.608 56.400 -0.731 0.000 0.782 50 E CB 2.365 31.413 29.700 -1.086 0.000 1.228 50 E HN 1.176 nan 8.360 nan 0.000 0.424 51 H N -2.400 116.325 119.070 -0.575 0.000 2.851 51 H HA 0.504 5.058 4.556 -0.003 0.000 0.372 51 H C -0.222 175.000 175.328 -0.176 0.000 1.158 51 H CA -0.873 54.817 56.048 -0.596 0.000 1.159 51 H CB 0.865 29.898 29.762 -1.215 0.000 1.757 51 H HN 0.373 nan 8.280 nan 0.000 0.546 52 S N 1.355 117.112 115.700 0.096 0.000 2.617 52 S HA 0.087 4.555 4.470 -0.003 0.000 0.255 52 S C -0.112 174.587 174.600 0.164 0.000 1.318 52 S CA -0.659 57.615 58.200 0.123 0.000 0.978 52 S CB 0.391 63.697 63.200 0.177 0.000 0.961 52 S HN 0.728 nan 8.310 nan 0.000 0.582 53 D N 0.551 121.015 120.400 0.107 0.000 2.345 53 D HA 0.211 4.849 4.640 -0.003 0.000 0.247 53 D C 0.112 176.466 176.300 0.090 0.000 1.108 53 D CA -0.300 53.764 54.000 0.107 0.000 0.894 53 D CB 0.700 41.531 40.800 0.052 0.000 1.203 53 D HN 0.467 nan 8.370 nan 0.000 0.430 54 L N 1.845 123.121 121.223 0.087 0.000 2.525 54 L HA 0.082 4.421 4.340 -0.003 0.000 0.278 54 L C 0.256 177.128 176.870 0.003 0.000 1.218 54 L CA 1.079 55.958 54.840 0.064 0.000 0.878 54 L CB 0.607 42.708 42.059 0.069 0.000 1.127 54 L HN 0.296 nan 8.230 nan 0.000 0.492 55 S N 3.161 118.764 115.700 -0.161 0.000 2.819 55 S HA 0.890 5.358 4.470 -0.003 0.000 0.299 55 S C -1.298 173.040 174.600 -0.437 0.000 1.192 55 S CA -0.170 57.791 58.200 -0.399 0.000 0.847 55 S CB 0.887 63.690 63.200 -0.661 0.000 1.224 55 S HN 0.696 nan 8.310 nan 0.000 0.537 56 F N -0.845 118.764 119.950 -0.568 0.000 2.741 56 F HA 0.775 5.300 4.527 -0.002 0.000 0.311 56 F C -0.671 175.150 175.800 0.035 0.000 1.149 56 F CA -0.928 56.867 58.000 -0.342 0.000 0.930 56 F CB 0.772 39.438 39.000 -0.557 0.000 1.312 56 F HN 0.381 nan 8.300 nan 0.000 0.450 57 S N 0.216 116.136 115.700 0.368 0.000 2.693 57 S HA 0.310 4.778 4.470 -0.003 0.000 0.276 57 S C 0.432 175.033 174.600 0.002 0.000 1.192 57 S CA -0.945 57.357 58.200 0.170 0.000 0.994 57 S CB 1.397 64.664 63.200 0.110 0.000 1.012 57 S HN 0.757 nan 8.310 nan 0.000 0.550 58 K N 1.130 121.427 120.400 -0.172 0.000 2.591 58 K HA -0.030 4.288 4.320 -0.003 0.000 0.197 58 K C 0.497 176.752 176.600 -0.575 0.000 1.026 58 K CA 0.458 56.468 56.287 -0.462 0.000 1.127 58 K CB -0.123 32.162 32.500 -0.358 0.000 0.871 58 K HN 0.619 nan 8.250 nan 0.000 0.507 59 D N -1.827 118.381 120.400 -0.320 0.000 2.398 59 D HA -0.079 4.560 4.640 -0.003 0.000 0.210 59 D C -0.012 176.274 176.300 -0.023 0.000 1.094 59 D CA -0.157 53.744 54.000 -0.165 0.000 0.839 59 D CB -0.109 40.671 40.800 -0.032 0.000 0.963 59 D HN 0.338 nan 8.370 nan 0.000 0.506 60 W N 0.913 122.191 121.300 -0.035 0.000 1.281 60 W HA -0.300 4.360 4.660 0.000 0.000 0.233 60 W C 0.779 177.063 176.519 -0.391 0.000 0.961 60 W CA 0.598 57.790 57.345 -0.255 0.000 0.387 60 W CB -2.187 27.111 29.460 -0.271 0.000 1.962 60 W HN 0.179 nan 8.180 nan 0.000 1.278 61 S N 1.119 116.829 115.700 0.016 0.000 2.572 61 S HA 0.458 4.926 4.470 -0.003 0.000 0.279 61 S C -0.169 174.303 174.600 -0.214 0.000 1.341 61 S CA -0.444 57.732 58.200 -0.039 0.000 1.043 61 S CB 0.602 63.836 63.200 0.058 0.000 0.887 61 S HN 0.081 nan 8.310 nan 0.000 0.516 62 F N 1.796 121.520 119.950 -0.376 0.000 2.370 62 F HA 0.576 5.100 4.527 -0.004 0.000 0.324 62 F C 0.215 175.655 175.800 -0.600 0.000 1.116 62 F CA -0.467 57.163 58.000 -0.617 0.000 1.123 62 F CB 0.860 39.204 39.000 -1.092 0.000 1.238 62 F HN 0.772 nan 8.300 nan 0.000 0.536 63 Y N -0.171 120.106 120.300 -0.039 0.000 2.552 63 Y HA 0.806 5.355 4.550 -0.003 0.000 0.337 63 Y C -2.122 173.948 175.900 0.283 0.000 1.094 63 Y CA -1.848 56.330 58.100 0.131 0.000 1.028 63 Y CB 0.892 39.382 38.460 0.049 0.000 1.321 63 Y HN 0.512 nan 8.280 nan 0.000 0.456 64 L N 3.510 125.055 121.223 0.535 0.000 2.415 64 L HA 0.652 4.990 4.340 -0.003 0.000 0.256 64 L C -1.727 175.446 176.870 0.506 0.000 1.010 64 L CA -1.213 53.897 54.840 0.451 0.000 0.826 64 L CB 2.692 44.990 42.059 0.399 0.000 1.405 64 L HN 0.775 nan 8.230 nan 0.000 0.410 65 L N 1.213 122.694 121.223 0.430 0.000 2.356 65 L HA 0.575 4.913 4.340 -0.003 0.000 0.277 65 L C -1.720 175.333 176.870 0.305 0.000 0.996 65 L CA -0.027 55.075 54.840 0.436 0.000 0.822 65 L CB 1.460 43.740 42.059 0.368 0.000 1.256 65 L HN 0.313 nan 8.230 nan 0.000 0.413 66 Y N 5.034 125.491 120.300 0.261 0.000 2.393 66 Y HA 0.682 5.230 4.550 -0.004 0.000 0.341 66 Y C -0.752 175.243 175.900 0.158 0.000 0.988 66 Y CA -0.093 58.100 58.100 0.155 0.000 1.078 66 Y CB 1.768 40.264 38.460 0.060 0.000 1.203 66 Y HN 0.633 nan 8.280 nan 0.000 0.453 67 Y N -0.748 119.604 120.300 0.086 0.000 2.670 67 Y HA 0.814 5.362 4.550 -0.003 0.000 0.334 67 Y C -1.069 174.867 175.900 0.060 0.000 1.185 67 Y CA -1.476 56.628 58.100 0.007 0.000 1.053 67 Y CB 1.812 40.244 38.460 -0.046 0.000 1.298 67 Y HN 0.493 nan 8.280 nan 0.000 0.459 68 T N 0.615 115.275 114.554 0.177 0.000 3.047 68 T HA 0.263 4.611 4.350 -0.003 0.000 0.340 68 T C -1.729 173.093 174.700 0.203 0.000 1.421 68 T CA -0.772 61.408 62.100 0.133 0.000 1.090 68 T CB 1.173 70.049 68.868 0.013 0.000 1.292 68 T HN 0.787 nan 8.240 nan 0.000 0.480 69 E N 2.778 123.074 120.200 0.160 0.000 2.413 69 E HA 0.469 4.817 4.350 -0.003 0.000 0.263 69 E C -0.540 176.070 176.600 0.018 0.000 1.015 69 E CA 0.025 56.323 56.400 -0.170 0.000 0.916 69 E CB 0.488 30.042 29.700 -0.244 0.000 0.947 69 E HN 0.462 nan 8.360 nan 0.000 0.440 70 F N -1.385 118.360 119.950 -0.341 0.000 2.713 70 F HA 0.455 4.980 4.527 -0.003 0.000 0.311 70 F C -1.396 174.258 175.800 -0.243 0.000 1.141 70 F CA -1.143 56.696 58.000 -0.268 0.000 0.939 70 F CB 1.269 40.012 39.000 -0.427 0.000 1.325 70 F HN 0.080 nan 8.300 nan 0.000 0.453 71 T N 3.319 117.558 114.554 -0.526 0.000 2.815 71 T HA 0.517 4.865 4.350 -0.003 0.000 0.289 71 T C -2.881 171.493 174.700 -0.544 0.000 1.000 71 T CA -1.218 60.536 62.100 -0.575 0.000 0.958 71 T CB 1.538 70.266 68.868 -0.233 0.000 0.944 71 T HN 0.377 nan 8.240 nan 0.000 0.442 72 P HA 0.198 nan 4.420 nan 0.000 0.265 72 P C -0.422 176.915 177.300 0.062 0.000 1.187 72 P CA 0.112 63.117 63.100 -0.158 0.000 0.766 72 P CB 0.448 32.129 31.700 -0.032 0.000 0.820 73 T N 1.581 116.281 114.554 0.244 0.000 2.916 73 T HA 0.156 4.504 4.350 -0.003 0.000 0.292 73 T C 0.850 175.654 174.700 0.174 0.000 1.055 73 T CA -0.451 61.757 62.100 0.181 0.000 1.009 73 T CB 1.719 70.707 68.868 0.201 0.000 1.118 73 T HN 0.364 nan 8.240 nan 0.000 0.497 74 E N 0.456 120.719 120.200 0.105 0.000 2.371 74 E HA 0.036 4.384 4.350 -0.003 0.000 0.194 74 E C 0.906 177.551 176.600 0.075 0.000 1.012 74 E CA 0.822 57.269 56.400 0.078 0.000 0.860 74 E CB 0.290 30.019 29.700 0.048 0.000 0.811 74 E HN 0.263 nan 8.360 nan 0.000 0.502 75 K N 0.417 120.866 120.400 0.083 0.000 2.425 75 K HA 0.127 4.446 4.320 -0.003 0.000 0.201 75 K C -0.266 176.373 176.600 0.065 0.000 1.128 75 K CA -0.082 56.242 56.287 0.062 0.000 1.000 75 K CB 0.629 33.153 32.500 0.039 0.000 0.961 75 K HN 0.002 nan 8.250 nan 0.000 0.555 76 D N 2.875 123.337 120.400 0.105 0.000 2.348 76 D HA 0.052 4.690 4.640 -0.003 0.000 0.253 76 D C -0.086 176.251 176.300 0.062 0.000 1.161 76 D CA 0.391 54.416 54.000 0.042 0.000 0.876 76 D CB 1.089 41.938 40.800 0.082 0.000 1.160 76 D HN -0.074 nan 8.370 nan 0.000 0.459 77 E N 2.402 122.557 120.200 -0.075 0.000 2.156 77 E HA 0.234 4.582 4.350 -0.003 0.000 0.279 77 E C -0.560 175.958 176.600 -0.137 0.000 0.965 77 E CA -0.506 55.904 56.400 0.016 0.000 0.789 77 E CB 1.122 30.831 29.700 0.015 0.000 1.098 77 E HN 0.349 nan 8.360 nan 0.000 0.397 78 Y N 0.540 120.998 120.300 0.264 0.000 2.446 78 Y HA 0.631 5.179 4.550 -0.003 0.000 0.338 78 Y C 0.367 176.368 175.900 0.169 0.000 1.055 78 Y CA -0.647 57.560 58.100 0.179 0.000 1.101 78 Y CB 2.104 40.633 38.460 0.115 0.000 1.221 78 Y HN 0.591 nan 8.280 nan 0.000 0.460 79 A N 0.715 123.665 122.820 0.216 0.000 2.610 79 A HA 0.669 4.987 4.320 -0.003 0.000 0.291 79 A C -1.877 175.750 177.584 0.073 0.000 1.086 79 A CA -0.737 51.387 52.037 0.146 0.000 0.677 79 A CB 1.109 20.164 19.000 0.093 0.000 1.278 79 A HN 0.823 nan 8.150 nan 0.000 0.414 80 c N 0.761 119.391 118.600 0.050 0.000 2.408 80 c HA 0.872 5.440 4.570 -0.003 0.000 0.321 80 c C -0.129 173.948 174.090 -0.023 0.000 1.245 80 c CA -0.444 55.882 56.329 -0.005 0.000 1.523 80 c CB 0.688 43.200 42.510 0.003 0.000 2.178 80 c HN 0.948 nan 8.230 nan 0.000 0.488 81 R N 4.437 124.897 120.500 -0.067 0.000 2.534 81 R HA 0.821 5.159 4.340 -0.003 0.000 0.301 81 R C -1.795 174.438 176.300 -0.113 0.000 0.961 81 R CA -0.367 55.691 56.100 -0.069 0.000 0.871 81 R CB 1.645 31.908 30.300 -0.062 0.000 1.170 81 R HN 0.648 nan 8.270 nan 0.000 0.446 82 V N 3.824 123.680 119.914 -0.097 0.000 2.656 82 V HA 0.424 4.542 4.120 -0.003 0.000 0.307 82 V C -0.632 175.408 176.094 -0.090 0.000 1.051 82 V CA -0.895 61.327 62.300 -0.130 0.000 0.893 82 V CB 1.950 33.682 31.823 -0.151 0.000 0.999 82 V HN 0.866 nan 8.190 nan 0.000 0.426 83 N N 2.001 120.647 118.700 -0.090 0.000 2.258 83 N HA 0.575 5.313 4.740 -0.003 0.000 0.299 83 N C -1.564 173.951 175.510 0.007 0.000 1.047 83 N CA -0.542 52.483 53.050 -0.041 0.000 0.814 83 N CB 1.337 39.792 38.487 -0.053 0.000 1.413 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 H N 2.370 121.384 119.070 -0.093 0.000 3.068 84 H HA 0.066 4.621 4.556 -0.003 0.000 0.342 84 H C -0.262 175.048 175.328 -0.030 0.000 1.284 84 H CA -0.492 55.508 56.048 -0.079 0.000 1.181 84 H CB 1.787 31.484 29.762 -0.107 0.000 1.898 84 H HN 0.366 nan 8.280 nan 0.000 0.540 85 V N 3.258 122.878 119.914 -0.490 0.000 2.982 85 V HA -0.190 3.928 4.120 -0.003 0.000 0.265 85 V C 1.913 177.987 176.094 -0.033 0.000 1.122 85 V CA 2.872 65.029 62.300 -0.238 0.000 1.143 85 V CB -0.667 30.993 31.823 -0.272 0.000 0.726 85 V HN 0.858 nan 8.190 nan 0.000 0.507 86 T N -2.608 112.054 114.554 0.181 0.000 3.100 86 T HA 0.235 4.583 4.350 -0.003 0.000 0.253 86 T C 0.502 175.281 174.700 0.133 0.000 1.118 86 T CA 0.035 62.261 62.100 0.211 0.000 1.058 86 T CB -0.207 68.854 68.868 0.322 0.000 0.953 86 T HN 0.340 nan 8.240 nan 0.000 0.515 87 L N 2.356 123.646 121.223 0.113 0.000 2.295 87 L HA 0.428 4.766 4.340 -0.003 0.000 0.285 87 L C 1.650 178.539 176.870 0.032 0.000 1.035 87 L CA -0.697 54.180 54.840 0.062 0.000 0.806 87 L CB 1.767 43.858 42.059 0.054 0.000 1.214 87 L HN 0.172 nan 8.230 nan 0.000 0.426 88 S N 1.584 117.299 115.700 0.024 0.000 2.428 88 S HA -0.058 4.410 4.470 -0.003 0.000 0.230 88 S C 0.436 175.040 174.600 0.006 0.000 1.014 88 S CA 0.263 58.471 58.200 0.013 0.000 0.957 88 S CB -0.104 63.104 63.200 0.013 0.000 0.784 88 S HN 0.746 nan 8.310 nan 0.000 0.499 89 Q N 0.116 119.921 119.800 0.007 0.000 2.462 89 Q HA 0.596 4.934 4.340 -0.003 0.000 0.285 89 Q C -3.306 172.693 176.000 -0.001 0.000 1.035 89 Q CA -2.635 53.169 55.803 0.000 0.000 0.799 89 Q CB 1.016 29.754 28.738 -0.000 0.000 1.452 89 Q HN 0.008 nan 8.270 nan 0.000 0.404 90 P HA -0.028 nan 4.420 nan 0.000 0.267 90 P C -1.167 176.126 177.300 -0.012 0.000 1.200 90 P CA 0.092 63.182 63.100 -0.016 0.000 0.772 90 P CB 0.757 32.440 31.700 -0.027 0.000 0.855 91 K N 3.295 123.685 120.400 -0.016 0.000 2.234 91 K HA 0.421 4.739 4.320 -0.003 0.000 0.277 91 K C -0.476 176.118 176.600 -0.010 0.000 1.038 91 K CA -0.566 55.716 56.287 -0.009 0.000 0.888 91 K CB 0.206 32.699 32.500 -0.011 0.000 1.091 91 K HN 0.429 nan 8.250 nan 0.000 0.467 92 I N 4.242 124.814 120.570 0.003 0.000 2.474 92 I HA 0.319 4.488 4.170 -0.003 0.000 0.294 92 I C -0.832 175.303 176.117 0.031 0.000 1.005 92 I CA -1.274 60.033 61.300 0.011 0.000 1.113 92 I CB 2.107 40.113 38.000 0.010 0.000 1.289 92 I HN 0.249 nan 8.210 nan 0.000 0.436 93 V N 5.839 125.782 119.914 0.049 0.000 2.447 93 V HA 0.280 4.398 4.120 -0.003 0.000 0.292 93 V C -0.036 176.125 176.094 0.113 0.000 1.021 93 V CA -0.980 61.367 62.300 0.078 0.000 0.850 93 V CB 1.547 33.425 31.823 0.092 0.000 1.005 93 V HN 0.665 nan 8.190 nan 0.000 0.426 94 K N 2.636 123.103 120.400 0.111 0.000 2.319 94 K HA 0.160 4.478 4.320 -0.003 0.000 0.265 94 K C -0.576 176.160 176.600 0.226 0.000 1.000 94 K CA -0.290 56.086 56.287 0.149 0.000 0.943 94 K CB 1.036 33.595 32.500 0.097 0.000 0.950 94 K HN 0.667 nan 8.250 nan 0.000 0.485 95 W N 3.853 125.211 121.300 0.097 0.000 2.331 95 W HA 0.116 4.774 4.660 -0.003 0.000 0.306 95 W C -0.752 175.839 176.519 0.119 0.000 1.162 95 W CA -0.513 56.899 57.345 0.111 0.000 1.232 95 W CB 0.559 30.091 29.460 0.120 0.000 1.235 95 W HN 0.397 nan 8.180 nan 0.000 0.479 96 D N 6.116 126.262 120.400 -0.424 0.000 2.381 96 D HA 0.133 4.771 4.640 -0.003 0.000 0.235 96 D C 1.389 177.247 176.300 -0.737 0.000 1.068 96 D CA -0.456 53.237 54.000 -0.512 0.000 0.832 96 D CB 1.273 41.965 40.800 -0.181 0.000 1.101 96 D HN 0.710 nan 8.370 nan 0.000 0.515 97 R N 2.368 122.305 120.500 -0.939 0.000 2.341 97 R HA -0.066 4.273 4.340 -0.003 0.000 0.213 97 R C -0.371 175.853 176.300 -0.125 0.000 1.082 97 R CA 0.733 56.520 56.100 -0.522 0.000 1.017 97 R CB 0.090 30.142 30.300 -0.414 0.000 0.860 97 R HN 0.155 nan 8.270 nan 0.000 0.473 98 D N 0.272 120.592 120.400 -0.134 0.000 2.328 98 D HA 0.220 4.858 4.640 -0.003 0.000 0.221 98 D C 0.318 176.617 176.300 -0.001 0.000 1.072 98 D CA 0.476 54.451 54.000 -0.042 0.000 0.850 98 D CB 0.326 41.095 40.800 -0.051 0.000 0.922 98 D HN 0.283 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.617 119.600 0.028 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 99 M CA 0.000 55.338 55.300 0.063 0.000 0.988 99 M CB 0.000 32.630 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411