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 3dhj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD CSFYLLYYTE 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 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.315 55.300 0.024 0.000 0.988 0 M CB 0.000 32.623 32.600 0.039 0.000 1.302 1 I N 1.589 122.157 120.570 -0.004 0.000 2.769 1 I HA 0.788 4.958 4.170 -0.001 0.000 0.298 1 I C -1.737 174.447 176.117 0.112 0.000 1.128 1 I CA -0.284 60.999 61.300 -0.029 0.000 1.031 1 I CB 2.260 40.163 38.000 -0.163 0.000 1.235 1 I HN 0.984 nan 8.210 nan 0.000 0.423 2 Q N 6.560 126.428 119.800 0.113 0.000 2.331 2 Q HA 0.677 5.016 4.340 -0.001 0.000 0.272 2 Q C -1.697 174.397 176.000 0.156 0.000 1.062 2 Q CA -1.069 54.851 55.803 0.195 0.000 0.806 2 Q CB 2.477 31.306 28.738 0.151 0.000 1.312 2 Q HN 0.603 nan 8.270 nan 0.000 0.431 3 R N 1.229 121.858 120.500 0.215 0.000 2.533 3 R HA 0.428 4.768 4.340 -0.001 0.000 0.288 3 R C -1.021 175.361 176.300 0.138 0.000 1.039 3 R CA -0.767 55.419 56.100 0.144 0.000 0.909 3 R CB 2.403 32.769 30.300 0.110 0.000 1.195 3 R HN 0.618 nan 8.270 nan 0.000 0.438 4 T N 5.050 119.652 114.554 0.079 0.000 2.901 4 T HA 0.165 4.515 4.350 -0.001 0.000 0.301 4 T C -1.944 172.722 174.700 -0.056 0.000 1.012 4 T CA -0.906 61.203 62.100 0.015 0.000 1.135 4 T CB 0.538 69.424 68.868 0.031 0.000 0.936 4 T HN 0.327 nan 8.240 nan 0.000 0.539 5 P HA 0.167 nan 4.420 nan 0.000 0.271 5 P C -0.454 176.798 177.300 -0.080 0.000 1.218 5 P CA -0.503 62.513 63.100 -0.140 0.000 0.780 5 P CB 0.735 32.221 31.700 -0.357 0.000 0.901 6 K N 3.046 123.417 120.400 -0.048 0.000 2.205 6 K HA 0.413 4.732 4.320 -0.001 0.000 0.279 6 K C -0.813 175.763 176.600 -0.039 0.000 1.027 6 K CA -0.586 55.687 56.287 -0.023 0.000 0.932 6 K CB 0.249 32.754 32.500 0.007 0.000 1.032 6 K HN 0.408 nan 8.250 nan 0.000 0.466 7 I N 3.953 124.526 120.570 0.005 0.000 2.447 7 I HA 0.204 4.373 4.170 -0.001 0.000 0.287 7 I C -0.811 175.377 176.117 0.118 0.000 1.023 7 I CA -0.643 60.678 61.300 0.036 0.000 1.083 7 I CB 2.034 40.042 38.000 0.014 0.000 1.245 7 I HN 0.565 nan 8.210 nan 0.000 0.434 8 Q N 5.253 125.177 119.800 0.206 0.000 2.337 8 Q HA 0.700 5.039 4.340 -0.001 0.000 0.270 8 Q C -1.352 174.865 176.000 0.362 0.000 1.043 8 Q CA -0.845 55.148 55.803 0.316 0.000 0.794 8 Q CB 3.542 32.530 28.738 0.416 0.000 1.281 8 Q HN 0.397 nan 8.270 nan 0.000 0.446 9 V N 3.442 123.563 119.914 0.346 0.000 2.444 9 V HA 0.639 4.759 4.120 -0.001 0.000 0.294 9 V C -1.117 175.237 176.094 0.434 0.000 1.022 9 V CA -0.741 61.707 62.300 0.246 0.000 0.850 9 V CB 0.383 32.350 31.823 0.240 0.000 0.992 9 V HN 0.767 nan 8.190 nan 0.000 0.426 10 Y N 1.801 122.232 120.300 0.220 0.000 2.689 10 Y HA 0.846 5.396 4.550 0.001 0.000 0.333 10 Y C -0.399 175.563 175.900 0.105 0.000 1.208 10 Y CA -1.132 57.140 58.100 0.287 0.000 1.055 10 Y CB 1.363 39.933 38.460 0.184 0.000 1.304 10 Y HN 0.557 nan 8.280 nan 0.000 0.455 11 S N 1.599 117.545 115.700 0.411 0.000 2.566 11 S HA 0.928 5.398 4.470 -0.001 0.000 0.298 11 S C -1.162 173.571 174.600 0.222 0.000 1.083 11 S CA -0.957 57.337 58.200 0.157 0.000 0.978 11 S CB 2.371 65.723 63.200 0.254 0.000 1.073 11 S HN 0.773 nan 8.310 nan 0.000 0.491 12 R N 0.778 121.326 120.500 0.080 0.000 2.668 12 R HA 0.370 4.709 4.340 -0.001 0.000 0.272 12 R C -1.805 174.478 176.300 -0.028 0.000 1.019 12 R CA -0.523 55.623 56.100 0.076 0.000 0.894 12 R CB 1.308 31.653 30.300 0.075 0.000 1.228 12 R HN 0.884 nan 8.270 nan 0.000 0.460 13 H N 1.610 120.773 119.070 0.154 0.000 2.459 13 H HA 0.357 4.913 4.556 0.000 0.000 0.332 13 H C -1.910 173.458 175.328 0.066 0.000 1.094 13 H CA -1.602 54.542 56.048 0.160 0.000 1.224 13 H CB 0.801 30.638 29.762 0.125 0.000 1.449 13 H HN 0.207 nan 8.280 nan 0.000 0.484 14 P HA 0.050 nan 4.420 nan 0.000 0.271 14 P C 0.258 177.597 177.300 0.065 0.000 1.216 14 P CA -0.260 62.850 63.100 0.017 0.000 0.776 14 P CB 1.307 32.974 31.700 -0.055 0.000 0.881 15 A N 3.304 126.138 122.820 0.023 0.000 2.015 15 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 15 A C 1.781 179.378 177.584 0.022 0.000 1.163 15 A CA 1.198 53.250 52.037 0.024 0.000 0.646 15 A CB -0.730 18.272 19.000 0.003 0.000 0.806 15 A HN 0.653 nan 8.150 nan 0.000 0.448 16 E N -0.975 119.235 120.200 0.017 0.000 2.481 16 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 16 E C -0.207 176.417 176.600 0.039 0.000 1.047 16 E CA 0.247 56.659 56.400 0.019 0.000 0.867 16 E CB 0.050 29.755 29.700 0.008 0.000 0.858 16 E HN 0.477 nan 8.360 nan 0.000 0.513 17 N N -0.497 118.241 118.700 0.064 0.000 2.751 17 N HA 0.087 4.826 4.740 -0.001 0.000 0.238 17 N C 0.252 175.839 175.510 0.129 0.000 1.351 17 N CA -0.104 53.001 53.050 0.092 0.000 0.751 17 N CB 0.872 39.429 38.487 0.117 0.000 1.342 17 N HN 0.001 nan 8.380 nan 0.000 0.540 18 G N 0.779 109.633 108.800 0.089 0.000 2.509 18 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 18 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 18 G C 1.216 176.181 174.900 0.108 0.000 1.124 18 G CA 0.523 45.670 45.100 0.078 0.000 0.776 18 G HN 0.428 nan 8.290 nan 0.000 0.547 19 K N 0.544 121.010 120.400 0.111 0.000 2.296 19 K HA 0.035 4.354 4.320 -0.001 0.000 0.200 19 K C 1.230 177.927 176.600 0.162 0.000 1.048 19 K CA 0.499 56.850 56.287 0.106 0.000 0.966 19 K CB 0.096 32.633 32.500 0.063 0.000 0.754 19 K HN 0.418 nan 8.250 nan 0.000 0.466 20 S N 0.329 116.154 115.700 0.209 0.000 2.554 20 S HA 0.217 4.686 4.470 -0.001 0.000 0.278 20 S C -0.528 174.235 174.600 0.273 0.000 1.242 20 S CA -0.869 57.447 58.200 0.194 0.000 1.051 20 S CB 1.410 64.754 63.200 0.241 0.000 0.986 20 S HN 0.189 nan 8.310 nan 0.000 0.502 21 N N 1.264 119.997 118.700 0.055 0.000 2.258 21 N HA 0.562 5.301 4.740 -0.001 0.000 0.299 21 N C -1.935 173.577 175.510 0.003 0.000 1.047 21 N CA -0.726 52.300 53.050 -0.040 0.000 0.814 21 N CB 1.066 39.455 38.487 -0.162 0.000 1.413 21 N HN 0.603 nan 8.380 nan 0.000 0.478 22 F N 2.377 122.323 119.950 -0.007 0.000 2.520 22 F HA 0.416 4.942 4.527 -0.001 0.000 0.322 22 F C -0.309 175.216 175.800 -0.459 0.000 1.103 22 F CA -0.982 56.955 58.000 -0.106 0.000 0.926 22 F CB 1.574 40.553 39.000 -0.036 0.000 1.154 22 F HN 0.258 nan 8.300 nan 0.000 0.453 23 L N 4.073 124.797 121.223 -0.831 0.000 2.264 23 L HA 0.490 4.829 4.340 -0.001 0.000 0.289 23 L C -1.106 175.409 176.870 -0.592 0.000 1.044 23 L CA -0.269 53.827 54.840 -1.240 0.000 0.807 23 L CB 0.492 41.357 42.059 -1.990 0.000 1.192 23 L HN 0.525 nan 8.230 nan 0.000 0.425 24 N N 3.521 121.861 118.700 -0.600 0.000 2.321 24 N HA 0.525 5.264 4.740 -0.001 0.000 0.299 24 N C -1.525 173.722 175.510 -0.438 0.000 1.048 24 N CA -0.398 52.334 53.050 -0.531 0.000 0.836 24 N CB 1.796 39.654 38.487 -1.048 0.000 1.269 24 N HN 0.616 nan 8.380 nan 0.000 0.486 25 c N 3.304 121.834 118.600 -0.116 0.000 2.316 25 c HA 0.441 5.010 4.570 -0.001 0.000 0.324 25 c C -1.308 172.917 174.090 0.225 0.000 1.226 25 c CA -0.673 55.690 56.329 0.058 0.000 1.450 25 c CB -1.182 41.411 42.510 0.139 0.000 2.123 25 c HN 0.733 nan 8.230 nan 0.000 0.454 26 Y N 5.858 126.232 120.300 0.123 0.000 2.385 26 Y HA 0.627 5.176 4.550 -0.002 0.000 0.341 26 Y C -0.543 175.477 175.900 0.202 0.000 0.965 26 Y CA -0.620 57.614 58.100 0.222 0.000 1.180 26 Y CB 1.121 39.786 38.460 0.342 0.000 1.139 26 Y HN 0.494 nan 8.280 nan 0.000 0.502 27 V N 6.426 126.300 119.914 -0.066 0.000 2.334 27 V HA 0.519 4.639 4.120 -0.001 0.000 0.281 27 V C -0.524 175.493 176.094 -0.128 0.000 1.016 27 V CA -0.499 61.727 62.300 -0.124 0.000 0.832 27 V CB 0.970 32.718 31.823 -0.126 0.000 0.999 27 V HN 0.813 nan 8.190 nan 0.000 0.439 28 S N 2.456 118.032 115.700 -0.206 0.000 2.548 28 S HA 0.794 5.263 4.470 -0.001 0.000 0.286 28 S C 0.549 175.028 174.600 -0.201 0.000 1.098 28 S CA -0.022 58.010 58.200 -0.280 0.000 0.930 28 S CB 1.901 64.896 63.200 -0.342 0.000 1.070 28 S HN 2.160 nan 8.310 nan 0.000 0.480 29 G N 1.207 109.636 108.800 -0.618 0.000 2.176 29 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.252 29 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.252 29 G C -0.283 174.512 174.900 -0.175 0.000 1.024 29 G CA 0.388 45.252 45.100 -0.394 0.000 0.755 29 G HN 1.582 nan 8.290 nan 0.000 0.507 30 F N -0.255 119.535 119.950 -0.266 0.000 2.399 30 F HA 0.887 5.417 4.527 0.005 0.000 0.328 30 F C 0.103 175.953 175.800 0.083 0.000 1.084 30 F CA -1.781 56.121 58.000 -0.164 0.000 1.053 30 F CB 1.366 40.113 39.000 -0.422 0.000 1.209 30 F HN 0.230 nan 8.300 nan 0.000 0.502 31 H N 2.362 121.559 119.070 0.212 0.000 3.086 31 H HA 0.340 4.895 4.556 -0.001 0.000 0.353 31 H C -3.113 172.396 175.328 0.303 0.000 1.134 31 H CA -1.727 54.442 56.048 0.202 0.000 1.248 31 H CB 3.069 32.901 29.762 0.117 0.000 1.878 31 H HN 0.515 nan 8.280 nan 0.000 0.527 32 P HA 0.007 nan 4.420 nan 0.000 0.275 32 P C 0.621 177.805 177.300 -0.194 0.000 1.270 32 P CA -0.067 62.714 63.100 -0.533 0.000 0.791 32 P CB 0.891 32.374 31.700 -0.361 0.000 1.089 33 S N -2.153 113.211 115.700 -0.559 0.000 2.489 33 S HA -0.052 4.417 4.470 -0.001 0.000 0.228 33 S C 0.226 174.764 174.600 -0.104 0.000 0.995 33 S CA 0.181 58.001 58.200 -0.634 0.000 0.934 33 S CB -1.128 61.159 63.200 -1.521 0.000 0.771 33 S HN 0.366 nan 8.310 nan 0.000 0.522 34 D N 1.420 121.741 120.400 -0.133 0.000 2.493 34 D HA 0.548 5.188 4.640 -0.001 0.000 0.240 34 D C -0.378 175.909 176.300 -0.020 0.000 1.142 34 D CA 0.670 54.612 54.000 -0.097 0.000 0.872 34 D CB 0.444 41.154 40.800 -0.150 0.000 1.173 34 D HN 0.395 nan 8.370 nan 0.000 0.467 35 I N 0.520 121.058 120.570 -0.054 0.000 2.836 35 I HA 0.178 4.348 4.170 -0.001 0.000 0.298 35 I C -1.789 174.250 176.117 -0.129 0.000 1.600 35 I CA -0.618 60.623 61.300 -0.098 0.000 0.972 35 I CB 1.915 39.754 38.000 -0.268 0.000 1.385 35 I HN 0.289 nan 8.210 nan 0.000 0.520 36 E N 4.895 125.003 120.200 -0.153 0.000 2.241 36 E HA 0.683 5.032 4.350 -0.001 0.000 0.263 36 E C -2.079 174.399 176.600 -0.203 0.000 0.882 36 E CA -0.562 55.745 56.400 -0.155 0.000 0.769 36 E CB 2.150 31.786 29.700 -0.106 0.000 1.185 36 E HN 0.346 nan 8.360 nan 0.000 0.415 37 V N 4.521 124.268 119.914 -0.280 0.000 2.623 37 V HA 0.436 4.555 4.120 -0.001 0.000 0.304 37 V C -0.805 175.063 176.094 -0.376 0.000 1.054 37 V CA -0.877 61.209 62.300 -0.356 0.000 0.882 37 V CB 1.920 33.441 31.823 -0.503 0.000 1.002 37 V HN 0.721 nan 8.190 nan 0.000 0.424 38 D N 3.583 123.910 120.400 -0.122 0.000 2.575 38 D HA 0.596 5.235 4.640 -0.001 0.000 0.236 38 D C -0.801 175.605 176.300 0.177 0.000 1.075 38 D CA -0.400 53.649 54.000 0.081 0.000 0.860 38 D CB 3.074 43.905 40.800 0.051 0.000 1.475 38 D HN 0.300 nan 8.370 nan 0.000 0.474 39 L N 1.473 122.858 121.223 0.270 0.000 2.312 39 L HA 0.476 4.816 4.340 -0.001 0.000 0.281 39 L C -0.237 176.696 176.870 0.105 0.000 1.070 39 L CA -0.629 54.296 54.840 0.142 0.000 0.805 39 L CB 0.877 42.964 42.059 0.047 0.000 1.174 39 L HN 0.108 nan 8.230 nan 0.000 0.434 40 L N 3.245 124.531 121.223 0.104 0.000 2.346 40 L HA 0.578 4.917 4.340 -0.001 0.000 0.274 40 L C -0.403 176.522 176.870 0.092 0.000 1.007 40 L CA -0.709 54.179 54.840 0.081 0.000 0.818 40 L CB 1.962 44.055 42.059 0.056 0.000 1.284 40 L HN 0.501 nan 8.230 nan 0.000 0.424 41 K N 2.263 122.671 120.400 0.013 0.000 2.450 41 K HA 0.331 4.650 4.320 -0.001 0.000 0.257 41 K C -0.276 176.232 176.600 -0.154 0.000 0.953 41 K CA -0.462 55.723 56.287 -0.169 0.000 0.844 41 K CB 0.721 33.169 32.500 -0.086 0.000 1.103 41 K HN 0.699 nan 8.250 nan 0.000 0.429 42 N N 3.204 121.781 118.700 -0.206 0.000 2.716 42 N HA -0.269 4.470 4.740 -0.001 0.000 0.250 42 N C 0.443 175.922 175.510 -0.052 0.000 1.033 42 N CA 0.664 53.649 53.050 -0.110 0.000 0.727 42 N CB -0.821 37.606 38.487 -0.100 0.000 0.950 42 N HN 1.065 nan 8.380 nan 0.000 0.541 43 G N -1.312 107.467 108.800 -0.034 0.000 2.176 43 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.253 43 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.253 43 G C -0.277 174.622 174.900 -0.002 0.000 0.979 43 G CA 0.487 45.582 45.100 -0.007 0.000 0.641 43 G HN 0.509 nan 8.290 nan 0.000 0.530 44 E N 0.371 120.567 120.200 -0.008 0.000 2.191 44 E HA 0.374 4.723 4.350 -0.001 0.000 0.278 44 E C 0.418 177.027 176.600 0.016 0.000 0.972 44 E CA -0.950 55.451 56.400 0.001 0.000 0.804 44 E CB 1.651 31.348 29.700 -0.005 0.000 1.110 44 E HN 0.380 nan 8.360 nan 0.000 0.394 45 R N 3.126 123.638 120.500 0.020 0.000 2.502 45 R HA 0.044 4.384 4.340 -0.001 0.000 0.292 45 R C -0.187 176.134 176.300 0.035 0.000 0.998 45 R CA 0.055 56.175 56.100 0.033 0.000 1.056 45 R CB 0.120 30.437 30.300 0.028 0.000 0.939 45 R HN 0.480 nan 8.270 nan 0.000 0.411 46 I N 5.343 125.943 120.570 0.049 0.000 2.337 46 I HA -0.005 4.165 4.170 -0.001 0.000 0.291 46 I C 1.118 177.251 176.117 0.026 0.000 1.046 46 I CA 0.087 61.408 61.300 0.035 0.000 1.324 46 I CB 1.442 39.461 38.000 0.032 0.000 1.409 46 I HN 0.767 nan 8.210 nan 0.000 0.494 47 E N 4.570 124.777 120.200 0.011 0.000 2.112 47 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 47 E C 0.791 177.385 176.600 -0.011 0.000 0.979 47 E CA 0.738 57.142 56.400 0.008 0.000 0.814 47 E CB 0.265 29.967 29.700 0.002 0.000 0.762 47 E HN 0.413 nan 8.360 nan 0.000 0.460 48 K N 1.684 122.061 120.400 -0.037 0.000 2.299 48 K HA 0.257 4.576 4.320 -0.001 0.000 0.268 48 K C -1.439 175.082 176.600 -0.132 0.000 1.075 48 K CA -0.133 56.110 56.287 -0.074 0.000 0.936 48 K CB 0.974 33.432 32.500 -0.070 0.000 1.228 48 K HN -0.191 nan 8.250 nan 0.000 0.454 49 V N 4.914 124.720 119.914 -0.180 0.000 2.376 49 V HA 0.139 4.259 4.120 -0.001 0.000 0.287 49 V C 0.596 176.473 176.094 -0.361 0.000 1.015 49 V CA -0.583 61.509 62.300 -0.347 0.000 0.834 49 V CB 1.294 32.743 31.823 -0.624 0.000 1.001 49 V HN 0.877 nan 8.190 nan 0.000 0.428 50 E N 2.454 122.403 120.200 -0.418 0.000 2.358 50 E HA 0.013 4.363 4.350 -0.001 0.000 0.195 50 E C -0.121 175.973 176.600 -0.843 0.000 1.010 50 E CA 0.627 56.681 56.400 -0.577 0.000 0.856 50 E CB 0.217 29.543 29.700 -0.623 0.000 0.795 50 E HN 0.674 nan 8.360 nan 0.000 0.504 51 H N -0.989 117.811 119.070 -0.450 0.000 2.782 51 H HA 0.293 4.849 4.556 -0.001 0.000 0.347 51 H C -1.140 173.978 175.328 -0.351 0.000 1.038 51 H CA -0.367 55.346 56.048 -0.558 0.000 1.255 51 H CB 1.976 30.913 29.762 -1.375 0.000 1.623 51 H HN -0.169 nan 8.280 nan 0.000 0.525 52 S N 3.048 118.778 115.700 0.050 0.000 2.620 52 S HA 0.185 4.654 4.470 -0.001 0.000 0.244 52 S C -1.348 173.398 174.600 0.245 0.000 1.192 52 S CA -0.735 57.619 58.200 0.256 0.000 1.148 52 S CB 0.082 63.466 63.200 0.307 0.000 1.106 52 S HN 0.439 nan 8.310 nan 0.000 0.474 53 D N 3.398 123.981 120.400 0.305 0.000 2.392 53 D HA 0.375 5.014 4.640 -0.001 0.000 0.228 53 D C -0.596 175.879 176.300 0.290 0.000 1.074 53 D CA -0.242 53.920 54.000 0.271 0.000 0.838 53 D CB 1.471 42.442 40.800 0.285 0.000 1.067 53 D HN 0.384 nan 8.370 nan 0.000 0.511 54 L N 2.285 123.665 121.223 0.261 0.000 2.317 54 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 54 L C -0.228 176.793 176.870 0.252 0.000 1.024 54 L CA -0.119 54.904 54.840 0.304 0.000 0.810 54 L CB 1.355 43.611 42.059 0.328 0.000 1.240 54 L HN 0.439 nan 8.230 nan 0.000 0.427 55 S N 2.941 118.796 115.700 0.258 0.000 2.651 55 S HA 0.835 5.305 4.470 -0.001 0.000 0.279 55 S C -0.831 173.812 174.600 0.072 0.000 1.148 55 S CA -0.753 57.510 58.200 0.105 0.000 0.837 55 S CB 1.610 64.817 63.200 0.011 0.000 1.138 55 S HN 0.565 nan 8.310 nan 0.000 0.478 56 F N -0.480 119.351 119.950 -0.197 0.000 2.613 56 F HA 0.908 5.433 4.527 -0.002 0.000 0.314 56 F C -0.241 175.465 175.800 -0.157 0.000 1.075 56 F CA -0.805 56.951 58.000 -0.406 0.000 0.945 56 F CB 1.275 39.643 39.000 -1.052 0.000 1.310 56 F HN 0.837 nan 8.300 nan 0.000 0.467 57 S N 0.633 116.410 115.700 0.129 0.000 2.767 57 S HA 0.359 4.828 4.470 -0.001 0.000 0.300 57 S C 0.771 175.455 174.600 0.140 0.000 1.123 57 S CA -0.568 57.674 58.200 0.070 0.000 0.992 57 S CB 1.731 65.012 63.200 0.135 0.000 1.138 57 S HN 0.998 nan 8.310 nan 0.000 0.550 58 K N 0.459 120.901 120.400 0.071 0.000 2.152 58 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 58 K C 0.772 177.419 176.600 0.079 0.000 1.048 58 K CA 1.962 58.295 56.287 0.077 0.000 0.933 58 K CB -0.507 32.012 32.500 0.032 0.000 0.721 58 K HN 0.812 nan 8.250 nan 0.000 0.447 59 D N -0.895 119.545 120.400 0.068 0.000 2.325 59 D HA -0.021 4.618 4.640 -0.001 0.000 0.225 59 D C 0.325 176.647 176.300 0.036 0.000 1.096 59 D CA 0.100 54.124 54.000 0.040 0.000 0.844 59 D CB -0.522 40.298 40.800 0.032 0.000 0.925 59 D HN 0.331 nan 8.370 nan 0.000 0.513 60 C N -0.589 118.757 119.300 0.077 0.000 4.593 60 C HA -0.169 4.290 4.460 -0.001 0.000 0.263 60 C C 0.744 175.809 174.990 0.125 0.000 1.378 60 C CA 0.153 59.217 59.018 0.076 0.000 1.666 60 C CB -2.914 24.880 27.740 0.091 0.000 1.603 60 C HN 0.443 nan 8.230 nan 0.000 0.704 61 S N 0.035 115.775 115.700 0.066 0.000 2.572 61 S HA 0.558 5.028 4.470 -0.001 0.000 0.279 61 S C -0.337 174.074 174.600 -0.314 0.000 1.341 61 S CA 0.233 58.409 58.200 -0.041 0.000 1.043 61 S CB 0.332 63.475 63.200 -0.095 0.000 0.887 61 S HN 0.311 nan 8.310 nan 0.000 0.516 62 F N 1.473 121.005 119.950 -0.697 0.000 2.432 62 F HA 0.544 5.071 4.527 -0.000 0.000 0.329 62 F C -0.360 174.691 175.800 -1.248 0.000 1.076 62 F CA -0.660 56.826 58.000 -0.857 0.000 1.018 62 F CB 1.034 39.316 39.000 -1.196 0.000 1.201 62 F HN 0.445 nan 8.300 nan 0.000 0.489 63 Y N 2.601 122.851 120.300 -0.083 0.000 2.386 63 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 63 Y C -1.109 174.970 175.900 0.298 0.000 1.002 63 Y CA -1.012 57.161 58.100 0.122 0.000 1.068 63 Y CB 1.987 40.534 38.460 0.146 0.000 1.203 63 Y HN 0.406 nan 8.280 nan 0.000 0.443 64 L N 4.934 126.449 121.223 0.486 0.000 2.406 64 L HA 0.664 5.003 4.340 -0.001 0.000 0.272 64 L C -2.034 175.135 176.870 0.498 0.000 0.980 64 L CA -0.786 54.328 54.840 0.456 0.000 0.831 64 L CB 1.441 43.735 42.059 0.391 0.000 1.253 64 L HN 0.638 nan 8.230 nan 0.000 0.406 65 L N 5.825 127.354 121.223 0.509 0.000 2.265 65 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 65 L C -1.697 175.513 176.870 0.567 0.000 1.033 65 L CA -0.109 55.038 54.840 0.512 0.000 0.814 65 L CB 0.936 43.201 42.059 0.343 0.000 1.203 65 L HN 0.654 nan 8.230 nan 0.000 0.423 66 Y N 6.656 127.155 120.300 0.331 0.000 2.338 66 Y HA 0.603 5.149 4.550 -0.006 0.000 0.328 66 Y C -1.389 174.654 175.900 0.238 0.000 0.965 66 Y CA -0.795 57.441 58.100 0.227 0.000 1.208 66 Y CB 0.862 39.389 38.460 0.113 0.000 1.132 66 Y HN 0.610 nan 8.280 nan 0.000 0.469 67 Y N 1.766 121.959 120.300 -0.179 0.000 2.609 67 Y HA 0.823 5.371 4.550 -0.002 0.000 0.336 67 Y C -1.188 174.672 175.900 -0.068 0.000 1.129 67 Y CA -1.090 56.913 58.100 -0.162 0.000 1.040 67 Y CB 2.079 40.495 38.460 -0.073 0.000 1.310 67 Y HN 0.492 nan 8.280 nan 0.000 0.460 68 T N 0.909 115.487 114.554 0.039 0.000 2.886 68 T HA 0.172 4.521 4.350 -0.001 0.000 0.330 68 T C -1.779 172.789 174.700 -0.220 0.000 1.488 68 T CA -0.767 61.316 62.100 -0.028 0.000 1.054 68 T CB 1.781 70.508 68.868 -0.236 0.000 1.348 68 T HN 0.889 nan 8.240 nan 0.000 0.489 69 E N 2.175 122.067 120.200 -0.514 0.000 2.414 69 E HA 0.436 4.786 4.350 -0.001 0.000 0.263 69 E C -0.844 175.583 176.600 -0.290 0.000 1.000 69 E CA -0.128 55.748 56.400 -0.875 0.000 0.914 69 E CB 0.285 29.476 29.700 -0.848 0.000 0.948 69 E HN 0.394 nan 8.360 nan 0.000 0.444 70 F N 0.699 120.347 119.950 -0.503 0.000 2.662 70 F HA 0.501 5.025 4.527 -0.004 0.000 0.312 70 F C -1.460 174.162 175.800 -0.297 0.000 1.113 70 F CA -1.503 56.276 58.000 -0.369 0.000 0.951 70 F CB 1.249 39.969 39.000 -0.467 0.000 1.344 70 F HN 0.111 nan 8.300 nan 0.000 0.462 71 T N 3.820 118.115 114.554 -0.432 0.000 3.064 71 T HA 0.449 4.798 4.350 -0.001 0.000 0.367 71 T C -2.777 171.619 174.700 -0.506 0.000 1.202 71 T CA -0.913 60.898 62.100 -0.482 0.000 1.133 71 T CB 0.737 69.487 68.868 -0.196 0.000 1.074 71 T HN 0.491 nan 8.240 nan 0.000 0.519 72 P HA 0.388 nan 4.420 nan 0.000 0.274 72 P C -0.214 177.074 177.300 -0.021 0.000 1.231 72 P CA -0.272 62.645 63.100 -0.304 0.000 0.790 72 P CB 0.849 32.367 31.700 -0.303 0.000 0.951 73 T N -3.146 111.489 114.554 0.134 0.000 2.930 73 T HA 0.252 4.602 4.350 -0.001 0.000 0.290 73 T C 1.069 175.856 174.700 0.144 0.000 1.052 73 T CA -0.679 61.482 62.100 0.102 0.000 1.017 73 T CB 1.716 70.625 68.868 0.068 0.000 1.137 73 T HN 0.501 nan 8.240 nan 0.000 0.511 74 E N 0.895 121.151 120.200 0.093 0.000 2.219 74 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 74 E C 1.560 178.205 176.600 0.075 0.000 0.998 74 E CA 1.277 57.724 56.400 0.079 0.000 0.818 74 E CB -0.038 29.688 29.700 0.044 0.000 0.741 74 E HN 0.629 nan 8.360 nan 0.000 0.477 75 K N 0.216 120.656 120.400 0.067 0.000 2.305 75 K HA 0.037 4.357 4.320 -0.001 0.000 0.199 75 K C -0.096 176.525 176.600 0.035 0.000 1.047 75 K CA 0.346 56.659 56.287 0.042 0.000 0.976 75 K CB 0.109 32.625 32.500 0.026 0.000 0.765 75 K HN 0.084 nan 8.250 nan 0.000 0.474 76 D N 2.497 122.936 120.400 0.064 0.000 2.198 76 D HA 0.196 4.835 4.640 -0.001 0.000 0.245 76 D C -0.548 175.740 176.300 -0.021 0.000 1.079 76 D CA -0.080 53.897 54.000 -0.037 0.000 0.854 76 D CB 1.396 42.169 40.800 -0.045 0.000 1.148 76 D HN 0.065 nan 8.370 nan 0.000 0.456 77 E N 1.528 121.639 120.200 -0.148 0.000 2.179 77 E HA 0.384 4.733 4.350 -0.001 0.000 0.275 77 E C -0.833 175.647 176.600 -0.199 0.000 0.945 77 E CA -0.640 55.751 56.400 -0.014 0.000 0.792 77 E CB 1.498 31.210 29.700 0.019 0.000 1.125 77 E HN 0.343 nan 8.360 nan 0.000 0.397 78 Y N 0.341 120.826 120.300 0.308 0.000 2.536 78 Y HA 0.718 5.273 4.550 0.008 0.000 0.347 78 Y C 0.007 176.050 175.900 0.239 0.000 1.000 78 Y CA -0.810 57.435 58.100 0.242 0.000 1.051 78 Y CB 2.317 40.912 38.460 0.226 0.000 1.259 78 Y HN 0.606 nan 8.280 nan 0.000 0.468 79 A N 0.334 123.329 122.820 0.292 0.000 2.610 79 A HA 0.653 4.972 4.320 -0.001 0.000 0.291 79 A C -1.963 175.702 177.584 0.134 0.000 1.086 79 A CA -0.747 51.409 52.037 0.199 0.000 0.677 79 A CB 1.093 20.176 19.000 0.138 0.000 1.278 79 A HN 0.838 nan 8.150 nan 0.000 0.414 80 c N 0.840 119.507 118.600 0.112 0.000 2.379 80 c HA 0.843 5.412 4.570 -0.001 0.000 0.323 80 c C 0.000 174.122 174.090 0.052 0.000 1.262 80 c CA -0.441 55.937 56.329 0.082 0.000 1.581 80 c CB 0.427 42.985 42.510 0.079 0.000 2.221 80 c HN 0.879 nan 8.230 nan 0.000 0.497 81 R N 4.734 125.252 120.500 0.030 0.000 2.393 81 R HA 0.769 5.108 4.340 -0.001 0.000 0.315 81 R C -1.781 174.494 176.300 -0.042 0.000 0.952 81 R CA -0.320 55.780 56.100 0.000 0.000 0.842 81 R CB 1.368 31.671 30.300 0.006 0.000 1.163 81 R HN 0.641 nan 8.270 nan 0.000 0.450 82 V N 4.662 124.543 119.914 -0.056 0.000 2.588 82 V HA 0.423 4.542 4.120 -0.001 0.000 0.304 82 V C -0.662 175.385 176.094 -0.078 0.000 1.042 82 V CA -0.994 61.245 62.300 -0.103 0.000 0.877 82 V CB 2.006 33.746 31.823 -0.139 0.000 0.996 82 V HN 0.787 nan 8.190 nan 0.000 0.425 83 N N 2.451 121.100 118.700 -0.086 0.000 2.314 83 N HA 0.619 5.358 4.740 -0.001 0.000 0.294 83 N C -1.212 174.285 175.510 -0.022 0.000 1.029 83 N CA -0.437 52.583 53.050 -0.051 0.000 0.845 83 N CB 2.377 40.831 38.487 -0.055 0.000 1.321 83 N HN 0.939 nan 8.380 nan 0.000 0.481 84 H N -0.552 118.442 119.070 -0.128 0.000 3.037 84 H HA 0.179 4.733 4.556 -0.003 0.000 0.355 84 H C 0.350 175.630 175.328 -0.079 0.000 1.263 84 H CA -0.604 55.364 56.048 -0.132 0.000 1.129 84 H CB 1.113 30.771 29.762 -0.173 0.000 1.861 84 H HN 0.120 nan 8.280 nan 0.000 0.546 85 V N 2.031 121.605 119.914 -0.568 0.000 2.568 85 V HA -0.184 3.935 4.120 -0.001 0.000 0.253 85 V C 1.512 177.536 176.094 -0.116 0.000 1.072 85 V CA 3.032 65.146 62.300 -0.311 0.000 1.084 85 V CB -0.765 30.856 31.823 -0.338 0.000 0.676 85 V HN 0.984 nan 8.190 nan 0.000 0.469 86 T N -2.230 112.337 114.554 0.022 0.000 3.088 86 T HA 0.218 4.568 4.350 -0.001 0.000 0.259 86 T C 0.555 175.303 174.700 0.079 0.000 1.122 86 T CA 0.130 62.302 62.100 0.120 0.000 1.095 86 T CB -0.267 68.749 68.868 0.246 0.000 0.930 86 T HN 0.359 nan 8.240 nan 0.000 0.508 87 L N 1.414 122.676 121.223 0.064 0.000 2.307 87 L HA 0.431 4.771 4.340 -0.001 0.000 0.284 87 L C 1.100 177.975 176.870 0.008 0.000 1.023 87 L CA -0.695 54.164 54.840 0.033 0.000 0.810 87 L CB 1.836 43.914 42.059 0.032 0.000 1.231 87 L HN 0.022 nan 8.230 nan 0.000 0.423 88 S N 1.255 116.959 115.700 0.005 0.000 2.406 88 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 88 S C 0.336 174.933 174.600 -0.006 0.000 1.020 88 S CA 0.727 58.926 58.200 -0.002 0.000 0.965 88 S CB -0.020 63.181 63.200 0.001 0.000 0.798 88 S HN 0.749 nan 8.310 nan 0.000 0.488 89 Q N -0.070 119.728 119.800 -0.004 0.000 2.456 89 Q HA 0.519 4.858 4.340 -0.001 0.000 0.284 89 Q C -3.434 172.561 176.000 -0.008 0.000 1.061 89 Q CA -2.672 53.127 55.803 -0.007 0.000 0.799 89 Q CB 1.063 29.798 28.738 -0.004 0.000 1.445 89 Q HN -0.143 nan 8.270 nan 0.000 0.411 90 P HA -0.059 nan 4.420 nan 0.000 0.263 90 P C -1.181 176.114 177.300 -0.009 0.000 1.175 90 P CA 0.184 63.275 63.100 -0.015 0.000 0.761 90 P CB 0.408 32.098 31.700 -0.017 0.000 0.794 91 K N 3.593 123.986 120.400 -0.012 0.000 2.234 91 K HA 0.408 4.728 4.320 -0.001 0.000 0.277 91 K C -0.636 175.966 176.600 0.003 0.000 1.038 91 K CA -0.504 55.780 56.287 -0.004 0.000 0.888 91 K CB 0.237 32.730 32.500 -0.011 0.000 1.091 91 K HN 0.407 nan 8.250 nan 0.000 0.467 92 I N 4.818 125.397 120.570 0.016 0.000 2.330 92 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 92 I C -0.698 175.447 176.117 0.047 0.000 1.001 92 I CA -1.028 60.291 61.300 0.031 0.000 1.193 92 I CB 1.773 39.792 38.000 0.033 0.000 1.345 92 I HN 0.215 nan 8.210 nan 0.000 0.461 93 V N 7.016 126.968 119.914 0.064 0.000 2.347 93 V HA 0.297 4.417 4.120 -0.001 0.000 0.280 93 V C 0.171 176.341 176.094 0.127 0.000 1.021 93 V CA -0.914 61.438 62.300 0.087 0.000 0.847 93 V CB 1.240 33.117 31.823 0.089 0.000 0.990 93 V HN 0.634 nan 8.190 nan 0.000 0.444 94 K N 3.388 123.866 120.400 0.130 0.000 2.185 94 K HA 0.208 4.527 4.320 -0.001 0.000 0.271 94 K C -0.501 176.246 176.600 0.246 0.000 1.013 94 K CA -0.461 55.932 56.287 0.177 0.000 0.943 94 K CB 1.160 33.736 32.500 0.127 0.000 0.998 94 K HN 0.681 nan 8.250 nan 0.000 0.468 95 W N 4.388 125.759 121.300 0.119 0.000 2.356 95 W HA 0.005 4.660 4.660 -0.008 0.000 0.311 95 W C -0.235 176.364 176.519 0.133 0.000 1.328 95 W CA -0.299 57.126 57.345 0.132 0.000 1.251 95 W CB 0.320 29.879 29.460 0.165 0.000 1.280 95 W HN 0.460 nan 8.180 nan 0.000 0.524 96 D N 6.414 126.663 120.400 -0.253 0.000 2.336 96 D HA -0.003 4.636 4.640 -0.001 0.000 0.249 96 D C 1.738 177.457 176.300 -0.968 0.000 1.213 96 D CA -0.140 53.615 54.000 -0.408 0.000 0.870 96 D CB 0.780 41.483 40.800 -0.161 0.000 1.076 96 D HN 0.696 nan 8.370 nan 0.000 0.483 97 R N 2.748 122.625 120.500 -1.038 0.000 2.249 97 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 97 R C -0.104 175.834 176.300 -0.603 0.000 1.121 97 R CA 0.940 56.234 56.100 -1.342 0.000 0.997 97 R CB 0.063 29.962 30.300 -0.668 0.000 0.867 97 R HN 0.228 nan 8.270 nan 0.000 0.465 98 D N -0.028 120.166 120.400 -0.344 0.000 2.339 98 D HA 0.124 4.763 4.640 -0.001 0.000 0.217 98 D C 0.514 176.809 176.300 -0.010 0.000 1.050 98 D CA 0.484 54.417 54.000 -0.112 0.000 0.856 98 D CB 0.287 41.041 40.800 -0.075 0.000 0.922 98 D HN 0.200 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.589 119.600 -0.019 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.407 55.300 0.179 0.000 0.988 99 M CB 0.000 32.700 32.600 0.168 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411