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 2clz_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.139 176.117 0.036 0.000 1.063 1 I CA 0.000 61.308 61.300 0.013 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 3.322 123.172 119.800 0.082 0.000 2.293 2 Q HA 0.486 4.826 4.340 -0.000 0.000 0.251 2 Q C -1.015 175.090 176.000 0.175 0.000 0.930 2 Q CA -0.646 55.254 55.803 0.162 0.000 0.893 2 Q CB 1.671 30.511 28.738 0.170 0.000 1.215 2 Q HN 0.388 nan 8.270 nan 0.000 0.425 3 K N 1.066 121.612 120.400 0.243 0.000 2.185 3 K HA 0.238 4.558 4.320 -0.000 0.000 0.269 3 K C -0.486 176.235 176.600 0.202 0.000 0.987 3 K CA -0.323 56.081 56.287 0.194 0.000 0.865 3 K CB 1.801 34.411 32.500 0.183 0.000 1.090 3 K HN 0.366 nan 8.250 nan 0.000 0.450 4 T N 4.524 119.161 114.554 0.139 0.000 2.794 4 T HA 0.272 4.621 4.350 -0.000 0.000 0.296 4 T C -2.296 172.442 174.700 0.064 0.000 0.949 4 T CA -2.029 60.134 62.100 0.106 0.000 1.101 4 T CB 0.319 69.239 68.868 0.088 0.000 0.905 4 T HN 0.273 nan 8.240 nan 0.000 0.516 5 P HA 0.110 nan 4.420 nan 0.000 0.267 5 P C -0.682 176.638 177.300 0.032 0.000 1.200 5 P CA -0.195 62.923 63.100 0.030 0.000 0.772 5 P CB 0.526 32.145 31.700 -0.135 0.000 0.855 6 Q N 1.891 121.718 119.800 0.045 0.000 2.245 6 Q HA 0.576 4.916 4.340 -0.000 0.000 0.256 6 Q C -0.109 175.901 176.000 0.017 0.000 0.942 6 Q CA -0.558 55.260 55.803 0.026 0.000 0.896 6 Q CB 1.801 30.549 28.738 0.017 0.000 1.272 6 Q HN 0.448 nan 8.270 nan 0.000 0.442 7 I N 1.440 122.033 120.570 0.038 0.000 2.533 7 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 7 I C -0.362 175.830 176.117 0.125 0.000 1.056 7 I CA -0.538 60.800 61.300 0.063 0.000 1.057 7 I CB 2.013 40.036 38.000 0.038 0.000 1.240 7 I HN 0.256 nan 8.210 nan 0.000 0.423 8 Q N 4.988 124.919 119.800 0.217 0.000 2.340 8 Q HA 0.674 5.013 4.340 -0.000 0.000 0.268 8 Q C -1.395 174.851 176.000 0.410 0.000 1.031 8 Q CA -0.901 55.092 55.803 0.315 0.000 0.804 8 Q CB 3.572 32.514 28.738 0.339 0.000 1.286 8 Q HN 0.399 nan 8.270 nan 0.000 0.448 9 V N 3.572 123.714 119.914 0.380 0.000 2.448 9 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 9 V C -1.040 175.348 176.094 0.490 0.000 1.025 9 V CA -0.696 61.776 62.300 0.286 0.000 0.859 9 V CB 0.545 32.483 31.823 0.193 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.575 121.947 120.300 0.121 0.000 2.662 10 Y HA 0.712 5.261 4.550 -0.000 0.000 0.334 10 Y C -0.287 175.592 175.900 -0.036 0.000 1.185 10 Y CA -1.117 57.104 58.100 0.202 0.000 1.074 10 Y CB 0.949 39.512 38.460 0.173 0.000 1.330 10 Y HN 0.563 nan 8.280 nan 0.000 0.458 11 S N 1.344 117.155 115.700 0.184 0.000 2.646 11 S HA 0.398 4.868 4.470 -0.000 0.000 0.276 11 S C 0.803 175.449 174.600 0.077 0.000 1.222 11 S CA -0.464 57.748 58.200 0.018 0.000 1.014 11 S CB 2.054 65.397 63.200 0.239 0.000 0.991 11 S HN 1.016 nan 8.310 nan 0.000 0.533 12 R N 0.665 121.119 120.500 -0.076 0.000 2.075 12 R HA -0.035 4.304 4.340 -0.000 0.000 0.232 12 R C 0.130 176.229 176.300 -0.335 0.000 1.126 12 R CA 1.102 57.060 56.100 -0.237 0.000 0.963 12 R CB -0.140 29.910 30.300 -0.416 0.000 0.858 12 R HN 0.790 nan 8.270 nan 0.000 0.435 13 H N -0.355 118.772 119.070 0.095 0.000 2.670 13 H HA 0.335 4.891 4.556 -0.000 0.000 0.361 13 H C -2.364 173.041 175.328 0.128 0.000 1.169 13 H CA -2.855 53.245 56.048 0.087 0.000 1.198 13 H CB 1.207 30.998 29.762 0.048 0.000 1.700 13 H HN 0.008 nan 8.280 nan 0.000 0.542 14 P HA -0.024 nan 4.420 nan 0.000 0.261 14 P C -2.297 175.125 177.300 0.204 0.000 1.173 14 P CA -0.553 62.666 63.100 0.199 0.000 0.760 14 P CB -0.210 31.572 31.700 0.136 0.000 0.783 15 P HA 0.164 nan 4.420 nan 0.000 0.276 15 P C -0.666 176.720 177.300 0.143 0.000 1.230 15 P CA 0.164 63.416 63.100 0.253 0.000 0.776 15 P CB 0.979 32.986 31.700 0.512 0.000 0.888 16 E N 2.624 122.868 120.200 0.074 0.000 2.241 16 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 16 E C -0.664 175.945 176.600 0.014 0.000 0.882 16 E CA -0.793 55.631 56.400 0.041 0.000 0.769 16 E CB 0.886 30.597 29.700 0.017 0.000 1.185 16 E HN 0.284 nan 8.360 nan 0.000 0.415 17 N N 2.053 120.773 118.700 0.033 0.000 2.412 17 N HA 0.060 4.800 4.740 -0.000 0.000 0.258 17 N C 0.913 176.421 175.510 -0.004 0.000 1.236 17 N CA 1.654 54.719 53.050 0.026 0.000 0.882 17 N CB 0.991 39.505 38.487 0.045 0.000 1.066 17 N HN 0.900 nan 8.380 nan 0.000 0.465 18 G N 0.806 109.593 108.800 -0.022 0.000 2.179 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 18 G C -0.073 174.794 174.900 -0.054 0.000 0.977 18 G CA 0.208 45.291 45.100 -0.030 0.000 0.641 18 G HN 0.471 nan 8.290 nan 0.000 0.533 19 K N 1.188 121.541 120.400 -0.079 0.000 2.213 19 K HA 0.496 4.816 4.320 -0.000 0.000 0.270 19 K C -2.548 173.965 176.600 -0.146 0.000 1.002 19 K CA -2.330 53.904 56.287 -0.089 0.000 0.868 19 K CB 1.580 34.039 32.500 -0.068 0.000 1.093 19 K HN 0.017 nan 8.250 nan 0.000 0.454 20 P HA 0.002 nan 4.420 nan 0.000 0.261 20 P C -0.197 177.038 177.300 -0.108 0.000 1.173 20 P CA 0.441 63.469 63.100 -0.119 0.000 0.760 20 P CB 0.483 32.148 31.700 -0.059 0.000 0.783 21 N N 2.482 121.097 118.700 -0.141 0.000 3.278 21 N HA 0.546 5.286 4.740 -0.000 0.000 0.307 21 N C -1.419 174.183 175.510 0.154 0.000 1.551 21 N CA -0.625 52.427 53.050 0.003 0.000 0.794 21 N CB 1.272 39.676 38.487 -0.138 0.000 1.770 21 N HN 0.073 nan 8.380 nan 0.000 0.612 22 I N 1.393 122.090 120.570 0.211 0.000 2.498 22 I HA 0.361 4.530 4.170 -0.000 0.000 0.290 22 I C -0.811 175.269 176.117 -0.062 0.000 1.032 22 I CA -0.693 60.675 61.300 0.112 0.000 1.073 22 I CB 2.172 40.178 38.000 0.010 0.000 1.251 22 I HN 0.320 nan 8.210 nan 0.000 0.426 23 L N 7.363 128.333 121.223 -0.420 0.000 2.282 23 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 23 L C -0.631 175.906 176.870 -0.554 0.000 1.033 23 L CA 0.034 54.348 54.840 -0.875 0.000 0.807 23 L CB 0.653 41.729 42.059 -1.638 0.000 1.209 23 L HN 0.493 nan 8.230 nan 0.000 0.423 24 N N 3.150 121.470 118.700 -0.633 0.000 2.417 24 N HA 0.416 5.156 4.740 -0.000 0.000 0.300 24 N C -1.382 173.842 175.510 -0.476 0.000 1.102 24 N CA -0.335 52.365 53.050 -0.582 0.000 0.886 24 N CB 1.902 39.775 38.487 -1.023 0.000 1.203 24 N HN 0.615 nan 8.380 nan 0.000 0.496 25 c N 3.556 122.034 118.600 -0.203 0.000 2.356 25 c HA 0.393 4.963 4.570 -0.000 0.000 0.324 25 c C -1.045 173.136 174.090 0.151 0.000 1.167 25 c CA -0.763 55.546 56.329 -0.032 0.000 1.420 25 c CB -1.398 41.083 42.510 -0.049 0.000 2.036 25 c HN 0.642 nan 8.230 nan 0.000 0.435 26 Y N 5.730 126.110 120.300 0.134 0.000 2.367 26 Y HA 0.654 5.204 4.550 0.000 0.000 0.342 26 Y C -0.496 175.521 175.900 0.194 0.000 0.979 26 Y CA -0.467 57.763 58.100 0.217 0.000 1.161 26 Y CB 1.159 39.837 38.460 0.362 0.000 1.155 26 Y HN 0.531 nan 8.280 nan 0.000 0.503 27 V N 6.480 126.378 119.914 -0.028 0.000 2.487 27 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 27 V C -0.174 175.948 176.094 0.046 0.000 1.028 27 V CA -0.475 61.821 62.300 -0.006 0.000 0.860 27 V CB 1.485 33.315 31.823 0.011 0.000 0.991 27 V HN 0.880 nan 8.190 nan 0.000 0.427 28 T N 0.802 115.360 114.554 0.007 0.000 2.864 28 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 28 T C -0.300 174.461 174.700 0.101 0.000 1.082 28 T CA -0.616 61.470 62.100 -0.023 0.000 1.009 28 T CB 1.914 70.629 68.868 -0.255 0.000 1.234 28 T HN 0.426 nan 8.240 nan 0.000 0.526 29 Q N -0.521 119.281 119.800 0.005 0.000 2.481 29 Q HA -0.149 4.191 4.340 -0.000 0.000 0.272 29 Q C -0.546 175.515 176.000 0.102 0.000 1.157 29 Q CA 0.765 56.588 55.803 0.033 0.000 0.935 29 Q CB -2.479 26.282 28.738 0.038 0.000 1.338 29 Q HN 0.812 nan 8.270 nan 0.000 0.494 30 F N -1.732 118.242 119.950 0.040 0.000 2.492 30 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 30 F C 0.051 175.981 175.800 0.217 0.000 1.079 30 F CA -1.056 56.909 58.000 -0.058 0.000 0.967 30 F CB 1.638 40.347 39.000 -0.485 0.000 1.169 30 F HN 0.036 nan 8.300 nan 0.000 0.472 31 H N 2.300 121.590 119.070 0.367 0.000 3.099 31 H HA 0.328 4.884 4.556 -0.000 0.000 0.342 31 H C -3.103 172.494 175.328 0.449 0.000 1.054 31 H CA -1.645 54.644 56.048 0.402 0.000 1.328 31 H CB 3.044 32.971 29.762 0.275 0.000 1.876 31 H HN 0.505 nan 8.280 nan 0.000 0.495 32 P HA 0.137 nan 4.420 nan 0.000 0.273 32 P C -2.288 175.041 177.300 0.049 0.000 1.250 32 P CA -1.207 61.930 63.100 0.061 0.000 0.793 32 P CB 0.733 32.471 31.700 0.063 0.000 1.011 33 P HA -0.078 nan 4.420 nan 0.000 0.223 33 P C 0.506 177.811 177.300 0.010 0.000 1.151 33 P CA 1.199 63.986 63.100 -0.522 0.000 0.787 33 P CB -0.545 30.429 31.700 -1.209 0.000 0.788 34 H N 0.974 120.001 119.070 -0.071 0.000 3.046 34 H HA 0.300 4.855 4.556 -0.000 0.000 0.303 34 H C -0.387 174.948 175.328 0.012 0.000 1.002 34 H CA 0.150 56.168 56.048 -0.050 0.000 1.460 34 H CB -0.736 28.973 29.762 -0.088 0.000 1.493 34 H HN -0.025 nan 8.280 nan 0.000 0.559 35 I N 4.214 124.602 120.570 -0.305 0.000 2.841 35 I HA 0.262 4.432 4.170 -0.000 0.000 0.298 35 I C -1.276 174.660 176.117 -0.301 0.000 1.304 35 I CA -0.646 60.402 61.300 -0.420 0.000 1.019 35 I CB 1.851 39.512 38.000 -0.564 0.000 1.282 35 I HN 0.696 nan 8.210 nan 0.000 0.432 36 E N 7.256 127.289 120.200 -0.279 0.000 2.191 36 E HA 0.556 4.905 4.350 -0.000 0.000 0.263 36 E C -1.338 175.178 176.600 -0.140 0.000 0.881 36 E CA -0.515 55.795 56.400 -0.150 0.000 0.757 36 E CB 2.515 32.153 29.700 -0.104 0.000 1.147 36 E HN 0.366 nan 8.360 nan 0.000 0.414 37 I N 2.605 123.110 120.570 -0.109 0.000 2.436 37 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 37 I C -0.334 175.736 176.117 -0.079 0.000 1.010 37 I CA -0.602 60.638 61.300 -0.101 0.000 1.098 37 I CB 1.653 39.596 38.000 -0.097 0.000 1.266 37 I HN 0.324 nan 8.210 nan 0.000 0.434 38 Q N 6.383 126.137 119.800 -0.078 0.000 2.365 38 Q HA 0.656 4.996 4.340 -0.000 0.000 0.269 38 Q C -1.159 174.796 176.000 -0.076 0.000 1.061 38 Q CA -0.838 54.924 55.803 -0.068 0.000 0.816 38 Q CB 3.309 32.012 28.738 -0.059 0.000 1.325 38 Q HN 0.548 nan 8.270 nan 0.000 0.446 39 M N 2.453 122.011 119.600 -0.071 0.000 2.336 39 M HA 0.466 4.946 4.480 -0.000 0.000 0.342 39 M C -1.219 175.057 176.300 -0.039 0.000 1.128 39 M CA -0.984 54.274 55.300 -0.070 0.000 1.016 39 M CB 1.136 33.681 32.600 -0.091 0.000 1.665 39 M HN 0.224 nan 8.290 nan 0.000 0.445 40 L N 3.046 124.250 121.223 -0.032 0.000 2.362 40 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 40 L C -0.396 176.462 176.870 -0.020 0.000 0.998 40 L CA -0.412 54.410 54.840 -0.030 0.000 0.820 40 L CB 1.730 43.752 42.059 -0.062 0.000 1.270 40 L HN 0.607 nan 8.230 nan 0.000 0.415 41 K N 3.286 123.649 120.400 -0.061 0.000 2.394 41 K HA 0.349 4.668 4.320 -0.000 0.000 0.260 41 K C -0.221 176.280 176.600 -0.165 0.000 0.967 41 K CA -0.363 55.780 56.287 -0.239 0.000 0.855 41 K CB 0.565 32.952 32.500 -0.190 0.000 1.101 41 K HN 0.581 nan 8.250 nan 0.000 0.433 42 N N 3.190 121.786 118.700 -0.173 0.000 2.710 42 N HA -0.224 4.515 4.740 -0.000 0.000 0.249 42 N C 0.533 176.036 175.510 -0.011 0.000 1.059 42 N CA 1.541 54.553 53.050 -0.064 0.000 0.720 42 N CB -1.271 37.174 38.487 -0.070 0.000 0.983 42 N HN 1.105 nan 8.380 nan 0.000 0.544 43 G N -1.871 106.934 108.800 0.008 0.000 2.176 43 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.253 43 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.253 43 G C -0.137 174.763 174.900 -0.000 0.000 0.979 43 G CA 0.726 45.840 45.100 0.023 0.000 0.641 43 G HN 0.392 nan 8.290 nan 0.000 0.530 44 K N 0.714 121.105 120.400 -0.015 0.000 2.206 44 K HA 0.432 4.752 4.320 -0.000 0.000 0.264 44 K C 0.254 176.845 176.600 -0.015 0.000 0.967 44 K CA -0.932 55.347 56.287 -0.013 0.000 0.844 44 K CB 2.006 34.500 32.500 -0.011 0.000 1.099 44 K HN 0.331 nan 8.250 nan 0.000 0.441 45 K N 3.255 123.647 120.400 -0.014 0.000 2.511 45 K HA 0.025 4.345 4.320 -0.000 0.000 0.280 45 K C -0.262 176.333 176.600 -0.008 0.000 1.008 45 K CA 0.020 56.297 56.287 -0.016 0.000 1.050 45 K CB 0.194 32.683 32.500 -0.018 0.000 0.889 45 K HN 0.503 nan 8.250 nan 0.000 0.484 46 I N 8.058 128.625 120.570 -0.006 0.000 2.416 46 I HA 0.077 4.246 4.170 -0.000 0.000 0.288 46 I C -1.486 174.625 176.117 -0.011 0.000 1.051 46 I CA -2.031 59.272 61.300 0.005 0.000 1.375 46 I CB 1.306 39.317 38.000 0.018 0.000 1.407 46 I HN 0.672 nan 8.210 nan 0.000 0.516 47 P HA -0.072 nan 4.420 nan 0.000 0.213 47 P C -0.149 177.135 177.300 -0.026 0.000 1.170 47 P CA 1.102 64.194 63.100 -0.014 0.000 0.889 47 P CB 0.192 31.889 31.700 -0.005 0.000 0.782 48 K N 0.864 121.248 120.400 -0.026 0.000 2.231 48 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 48 K C -0.840 175.715 176.600 -0.075 0.000 1.105 48 K CA -0.318 55.943 56.287 -0.043 0.000 0.931 48 K CB 0.329 32.811 32.500 -0.029 0.000 1.296 48 K HN -0.061 nan 8.250 nan 0.000 0.446 49 V N 2.937 122.792 119.914 -0.099 0.000 2.407 49 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 49 V C 0.159 176.132 176.094 -0.202 0.000 1.018 49 V CA -0.917 61.290 62.300 -0.155 0.000 0.842 49 V CB 1.708 33.457 31.823 -0.123 0.000 0.996 49 V HN 0.550 nan 8.190 nan 0.000 0.426 50 E N 4.664 124.644 120.200 -0.366 0.000 2.277 50 E HA 0.576 4.926 4.350 -0.000 0.000 0.274 50 E C -0.711 175.669 176.600 -0.365 0.000 1.022 50 E CA -0.566 55.597 56.400 -0.394 0.000 0.853 50 E CB 1.246 30.650 29.700 -0.493 0.000 1.086 50 E HN 0.460 nan 8.360 nan 0.000 0.397 51 M N 1.689 121.212 119.600 -0.129 0.000 2.393 51 M HA 0.246 4.725 4.480 -0.000 0.000 0.316 51 M C -0.097 176.254 176.300 0.085 0.000 1.087 51 M CA -0.823 54.474 55.300 -0.004 0.000 0.937 51 M CB 1.591 34.193 32.600 0.003 0.000 1.668 51 M HN 0.540 nan 8.290 nan 0.000 0.438 52 S N 1.230 117.021 115.700 0.153 0.000 2.589 52 S HA 0.244 4.713 4.470 -0.000 0.000 0.265 52 S C -0.157 174.499 174.600 0.093 0.000 1.342 52 S CA -0.584 57.700 58.200 0.139 0.000 1.005 52 S CB 0.629 63.923 63.200 0.158 0.000 0.909 52 S HN 0.609 nan 8.310 nan 0.000 0.555 53 D N 0.905 121.347 120.400 0.070 0.000 2.382 53 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 53 D C 0.050 176.373 176.300 0.037 0.000 1.146 53 D CA 0.200 54.231 54.000 0.051 0.000 0.897 53 D CB 0.469 41.292 40.800 0.039 0.000 1.197 53 D HN 0.595 nan 8.370 nan 0.000 0.432 54 M N 0.922 120.553 119.600 0.052 0.000 2.235 54 M HA 0.146 4.626 4.480 -0.000 0.000 0.351 54 M C -0.433 175.874 176.300 0.011 0.000 1.178 54 M CA 0.318 55.653 55.300 0.059 0.000 1.143 54 M CB 0.598 33.281 32.600 0.138 0.000 1.530 54 M HN 0.203 nan 8.290 nan 0.000 0.461 55 S N 2.896 118.477 115.700 -0.199 0.000 2.627 55 S HA 0.798 5.268 4.470 -0.000 0.000 0.283 55 S C -1.272 173.093 174.600 -0.392 0.000 1.127 55 S CA -0.709 57.266 58.200 -0.375 0.000 0.863 55 S CB 1.682 64.452 63.200 -0.717 0.000 1.121 55 S HN 0.615 nan 8.310 nan 0.000 0.479 56 F N -0.745 118.966 119.950 -0.398 0.000 2.603 56 F HA 0.907 5.434 4.527 0.000 0.000 0.317 56 F C -0.281 175.480 175.800 -0.066 0.000 1.066 56 F CA -0.775 56.955 58.000 -0.450 0.000 0.941 56 F CB 0.851 39.214 39.000 -1.061 0.000 1.291 56 F HN 0.426 nan 8.300 nan 0.000 0.472 57 S N 0.392 116.188 115.700 0.161 0.000 2.758 57 S HA 0.282 4.752 4.470 -0.000 0.000 0.292 57 S C 0.836 175.395 174.600 -0.068 0.000 1.131 57 S CA -0.616 57.599 58.200 0.025 0.000 0.997 57 S CB 1.563 64.760 63.200 -0.006 0.000 1.111 57 S HN 0.830 nan 8.310 nan 0.000 0.552 58 K N 0.773 121.057 120.400 -0.192 0.000 2.280 58 K HA -0.133 4.186 4.320 -0.000 0.000 0.202 58 K C 0.514 176.787 176.600 -0.545 0.000 1.047 58 K CA 1.747 57.820 56.287 -0.356 0.000 0.942 58 K CB -0.404 31.934 32.500 -0.271 0.000 0.739 58 K HN 0.592 nan 8.250 nan 0.000 0.457 59 D N -0.767 119.439 120.400 -0.324 0.000 2.328 59 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 59 D C -0.103 176.115 176.300 -0.136 0.000 1.066 59 D CA 0.017 53.852 54.000 -0.274 0.000 0.861 59 D CB -0.489 40.257 40.800 -0.089 0.000 0.912 59 D HN 0.600 nan 8.370 nan 0.000 0.521 60 W N -0.146 121.184 121.300 0.049 0.000 1.277 60 W HA -0.289 4.371 4.660 -0.000 0.000 0.236 60 W C 0.518 176.973 176.519 -0.107 0.000 0.973 60 W CA 0.419 57.725 57.345 -0.065 0.000 0.390 60 W CB -2.253 27.133 29.460 -0.123 0.000 1.977 60 W HN 0.194 nan 8.180 nan 0.000 1.223 61 S N 0.835 116.620 115.700 0.142 0.000 2.592 61 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 61 S C -0.315 174.193 174.600 -0.153 0.000 1.326 61 S CA -0.534 57.715 58.200 0.082 0.000 1.024 61 S CB 0.986 64.230 63.200 0.072 0.000 0.921 61 S HN 0.068 nan 8.310 nan 0.000 0.527 62 F N 1.402 121.149 119.950 -0.337 0.000 2.403 62 F HA 0.625 5.152 4.527 -0.000 0.000 0.326 62 F C 0.151 175.562 175.800 -0.647 0.000 1.081 62 F CA -0.592 57.083 58.000 -0.541 0.000 1.041 62 F CB 1.161 39.678 39.000 -0.805 0.000 1.234 62 F HN 0.779 nan 8.300 nan 0.000 0.503 63 Y N 0.399 120.595 120.300 -0.173 0.000 2.597 63 Y HA 0.835 5.385 4.550 -0.000 0.000 0.340 63 Y C -1.571 174.455 175.900 0.211 0.000 1.097 63 Y CA -1.723 56.369 58.100 -0.014 0.000 1.037 63 Y CB 1.670 40.098 38.460 -0.054 0.000 1.305 63 Y HN 0.631 nan 8.280 nan 0.000 0.463 64 I N 2.295 123.102 120.570 0.395 0.000 2.882 64 I HA 0.503 4.673 4.170 -0.000 0.000 0.298 64 I C -2.350 173.997 176.117 0.383 0.000 1.462 64 I CA -1.076 60.417 61.300 0.321 0.000 1.000 64 I CB 2.307 40.477 38.000 0.283 0.000 1.340 64 I HN 0.816 nan 8.210 nan 0.000 0.462 65 L N 6.674 128.103 121.223 0.344 0.000 2.325 65 L HA 0.879 5.219 4.340 -0.000 0.000 0.281 65 L C -0.624 176.394 176.870 0.246 0.000 1.004 65 L CA -0.026 55.018 54.840 0.340 0.000 0.823 65 L CB 1.354 43.592 42.059 0.297 0.000 1.236 65 L HN 0.640 nan 8.230 nan 0.000 0.415 66 A N 3.809 126.726 122.820 0.162 0.000 2.303 66 A HA 0.801 5.120 4.320 -0.000 0.000 0.317 66 A C -1.145 176.479 177.584 0.067 0.000 1.149 66 A CA -0.175 51.898 52.037 0.060 0.000 0.822 66 A CB 0.327 19.314 19.000 -0.021 0.000 1.131 66 A HN 1.014 nan 8.150 nan 0.000 0.493 67 H N -1.704 117.307 119.070 -0.097 0.000 3.046 67 H HA 0.803 5.359 4.556 -0.000 0.000 0.363 67 H C -0.812 174.440 175.328 -0.127 0.000 1.203 67 H CA -0.312 55.645 56.048 -0.151 0.000 1.169 67 H CB 1.590 31.271 29.762 -0.136 0.000 1.851 67 H HN 0.602 nan 8.280 nan 0.000 0.546 68 T N 0.720 115.206 114.554 -0.113 0.000 2.900 68 T HA 0.255 4.604 4.350 -0.000 0.000 0.303 68 T C -1.164 173.513 174.700 -0.040 0.000 1.142 68 T CA -0.860 61.176 62.100 -0.108 0.000 1.007 68 T CB 1.516 70.306 68.868 -0.130 0.000 1.156 68 T HN 0.732 nan 8.240 nan 0.000 0.490 69 E N 2.296 122.510 120.200 0.023 0.000 2.338 69 E HA 0.507 4.856 4.350 -0.000 0.000 0.272 69 E C -0.768 175.924 176.600 0.153 0.000 1.029 69 E CA -0.254 56.197 56.400 0.085 0.000 0.872 69 E CB 0.651 30.388 29.700 0.060 0.000 1.015 69 E HN 0.450 nan 8.360 nan 0.000 0.417 70 F N -1.283 118.575 119.950 -0.155 0.000 2.693 70 F HA 0.437 4.964 4.527 -0.000 0.000 0.309 70 F C -1.345 174.367 175.800 -0.147 0.000 1.129 70 F CA -1.211 56.675 58.000 -0.190 0.000 0.948 70 F CB 1.239 39.959 39.000 -0.468 0.000 1.315 70 F HN 0.077 nan 8.300 nan 0.000 0.447 71 T N 4.490 118.831 114.554 -0.355 0.000 2.912 71 T HA 0.461 4.811 4.350 -0.000 0.000 0.326 71 T C -2.810 171.669 174.700 -0.368 0.000 1.080 71 T CA -1.107 60.746 62.100 -0.411 0.000 1.000 71 T CB 1.157 69.940 68.868 -0.141 0.000 1.008 71 T HN 0.471 nan 8.240 nan 0.000 0.473 72 P HA 0.281 nan 4.420 nan 0.000 0.272 72 P C -0.121 177.227 177.300 0.081 0.000 1.223 72 P CA -0.165 62.869 63.100 -0.109 0.000 0.784 72 P CB 0.734 32.425 31.700 -0.015 0.000 0.923 73 T N -3.039 111.648 114.554 0.222 0.000 2.831 73 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 73 T C 1.036 175.839 174.700 0.172 0.000 1.070 73 T CA -0.648 61.543 62.100 0.152 0.000 1.010 73 T CB 1.548 70.491 68.868 0.126 0.000 1.264 73 T HN 0.404 nan 8.240 nan 0.000 0.532 74 E N -0.010 120.256 120.200 0.111 0.000 2.085 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 74 E C 1.704 178.363 176.600 0.098 0.000 0.994 74 E CA 2.022 58.476 56.400 0.090 0.000 0.801 74 E CB -0.155 29.579 29.700 0.056 0.000 0.743 74 E HN 0.839 nan 8.360 nan 0.000 0.453 75 T N -2.193 112.420 114.554 0.098 0.000 2.990 75 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 75 T C 0.372 175.128 174.700 0.093 0.000 1.041 75 T CA -0.402 61.746 62.100 0.079 0.000 1.010 75 T CB 0.127 69.025 68.868 0.049 0.000 1.003 75 T HN -0.125 nan 8.240 nan 0.000 0.499 76 D N 3.077 123.556 120.400 0.131 0.000 2.455 76 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 76 D C -0.269 176.106 176.300 0.126 0.000 1.138 76 D CA 0.632 54.683 54.000 0.085 0.000 0.877 76 D CB 1.205 42.078 40.800 0.121 0.000 1.187 76 D HN 0.220 nan 8.370 nan 0.000 0.451 77 T N 2.577 117.115 114.554 -0.026 0.000 2.794 77 T HA 0.413 4.762 4.350 -0.000 0.000 0.280 77 T C -0.467 174.176 174.700 -0.094 0.000 0.987 77 T CA -0.422 61.737 62.100 0.099 0.000 0.993 77 T CB 0.490 69.432 68.868 0.123 0.000 0.939 77 T HN 0.126 nan 8.240 nan 0.000 0.449 78 Y N 0.818 121.323 120.300 0.340 0.000 2.485 78 Y HA 0.712 5.262 4.550 0.000 0.000 0.345 78 Y C 0.200 176.175 175.900 0.126 0.000 0.998 78 Y CA -0.929 57.277 58.100 0.177 0.000 1.059 78 Y CB 2.015 40.498 38.460 0.040 0.000 1.234 78 Y HN 0.855 nan 8.280 nan 0.000 0.461 79 A N 0.678 123.536 122.820 0.063 0.000 2.594 79 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 79 A C -1.869 175.629 177.584 -0.144 0.000 1.105 79 A CA -0.739 51.184 52.037 -0.190 0.000 0.694 79 A CB 1.284 19.858 19.000 -0.711 0.000 1.291 79 A HN 0.826 nan 8.150 nan 0.000 0.410 80 c N 0.673 119.175 118.600 -0.163 0.000 2.369 80 c HA 0.833 5.403 4.570 -0.000 0.000 0.322 80 c C -0.087 173.925 174.090 -0.130 0.000 1.258 80 c CA -0.451 55.807 56.329 -0.119 0.000 1.487 80 c CB 0.407 42.872 42.510 -0.076 0.000 2.165 80 c HN 0.914 nan 8.230 nan 0.000 0.483 81 R N 4.534 124.967 120.500 -0.112 0.000 2.387 81 R HA 0.781 5.121 4.340 -0.000 0.000 0.314 81 R C -1.650 174.597 176.300 -0.088 0.000 0.958 81 R CA -0.324 55.717 56.100 -0.097 0.000 0.846 81 R CB 1.348 31.595 30.300 -0.088 0.000 1.147 81 R HN 0.632 nan 8.270 nan 0.000 0.447 82 V N 4.762 124.625 119.914 -0.085 0.000 2.487 82 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 82 V C -0.515 175.525 176.094 -0.091 0.000 1.028 82 V CA -0.782 61.453 62.300 -0.108 0.000 0.860 82 V CB 1.706 33.452 31.823 -0.129 0.000 0.991 82 V HN 0.696 nan 8.190 nan 0.000 0.427 83 K N 4.347 124.682 120.400 -0.109 0.000 2.307 83 K HA 0.541 4.861 4.320 -0.000 0.000 0.263 83 K C -1.127 175.406 176.600 -0.112 0.000 0.973 83 K CA -0.538 55.694 56.287 -0.091 0.000 0.846 83 K CB 0.855 33.302 32.500 -0.088 0.000 1.100 83 K HN 0.927 nan 8.250 nan 0.000 0.438 84 H N 3.013 121.971 119.070 -0.185 0.000 2.974 84 H HA 0.109 4.665 4.556 -0.000 0.000 0.366 84 H C -0.423 174.848 175.328 -0.095 0.000 1.155 84 H CA -0.492 55.435 56.048 -0.201 0.000 1.186 84 H CB 2.060 31.699 29.762 -0.205 0.000 1.799 84 H HN 0.741 nan 8.280 nan 0.000 0.541 85 D N 1.730 121.784 120.400 -0.577 0.000 2.263 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 85 D C 1.827 178.060 176.300 -0.111 0.000 0.971 85 D CA 1.512 55.340 54.000 -0.288 0.000 0.867 85 D CB 0.114 40.751 40.800 -0.272 0.000 0.929 85 D HN 0.550 nan 8.370 nan 0.000 0.492 86 S N -0.779 114.932 115.700 0.019 0.000 2.515 86 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 86 S C 0.962 175.631 174.600 0.117 0.000 0.987 86 S CA 0.172 58.475 58.200 0.172 0.000 0.936 86 S CB -0.038 63.381 63.200 0.366 0.000 0.766 86 S HN 0.098 nan 8.310 nan 0.000 0.528 87 M N 0.541 120.195 119.600 0.089 0.000 2.383 87 M HA 0.588 5.068 4.480 -0.000 0.000 0.325 87 M C 1.071 177.385 176.300 0.025 0.000 1.092 87 M CA -0.350 54.984 55.300 0.056 0.000 0.961 87 M CB 2.020 34.654 32.600 0.056 0.000 1.672 87 M HN 0.111 nan 8.290 nan 0.000 0.438 88 A N 2.288 125.121 122.820 0.022 0.000 1.972 88 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 88 A C 0.604 178.193 177.584 0.008 0.000 1.169 88 A CA 1.543 53.588 52.037 0.013 0.000 0.635 88 A CB -0.286 18.723 19.000 0.015 0.000 0.810 88 A HN 0.878 nan 8.150 nan 0.000 0.446 89 E N -1.176 119.030 120.200 0.010 0.000 2.429 89 E HA 0.573 4.923 4.350 -0.000 0.000 0.276 89 E C -3.190 173.411 176.600 0.002 0.000 0.953 89 E CA -2.557 53.846 56.400 0.005 0.000 0.787 89 E CB 0.940 30.645 29.700 0.009 0.000 1.307 89 E HN -0.078 nan 8.360 nan 0.000 0.458 90 P HA 0.086 nan 4.420 nan 0.000 0.268 90 P C -1.208 176.086 177.300 -0.009 0.000 1.204 90 P CA -0.223 62.867 63.100 -0.016 0.000 0.768 90 P CB 0.454 32.140 31.700 -0.023 0.000 0.842 91 K N 2.208 122.598 120.400 -0.016 0.000 2.211 91 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 91 K C -0.820 175.764 176.600 -0.027 0.000 1.024 91 K CA -0.131 56.152 56.287 -0.007 0.000 0.887 91 K CB 0.194 32.694 32.500 -0.001 0.000 1.084 91 K HN 0.292 nan 8.250 nan 0.000 0.463 92 T N 3.745 118.288 114.554 -0.018 0.000 2.758 92 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 92 T C -0.881 173.777 174.700 -0.069 0.000 0.981 92 T CA -0.696 61.353 62.100 -0.085 0.000 0.965 92 T CB 0.988 69.792 68.868 -0.107 0.000 0.927 92 T HN 0.270 nan 8.240 nan 0.000 0.448 93 V N 4.442 124.287 119.914 -0.116 0.000 2.384 93 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 93 V C -0.823 175.216 176.094 -0.093 0.000 1.020 93 V CA -1.012 61.281 62.300 -0.011 0.000 0.850 93 V CB 0.699 32.549 31.823 0.045 0.000 0.987 93 V HN 0.794 nan 8.190 nan 0.000 0.436 94 Y N 2.462 122.827 120.300 0.108 0.000 2.299 94 Y HA 0.274 4.824 4.550 -0.000 0.000 0.326 94 Y C 0.135 176.168 175.900 0.221 0.000 1.164 94 Y CA -0.077 58.113 58.100 0.150 0.000 1.234 94 Y CB 0.856 39.380 38.460 0.106 0.000 1.219 94 Y HN 0.753 nan 8.280 nan 0.000 0.497 95 W N 5.161 126.582 121.300 0.203 0.000 2.303 95 W HA 0.150 4.810 4.660 -0.000 0.000 0.318 95 W C -0.679 175.955 176.519 0.191 0.000 1.362 95 W CA -0.682 56.761 57.345 0.164 0.000 1.234 95 W CB 0.358 29.901 29.460 0.138 0.000 1.248 95 W HN 0.396 nan 8.180 nan 0.000 0.546 96 D N 6.174 126.420 120.400 -0.256 0.000 2.440 96 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 96 D C 1.382 177.234 176.300 -0.747 0.000 1.084 96 D CA -0.495 53.268 54.000 -0.395 0.000 0.843 96 D CB 1.078 41.806 40.800 -0.120 0.000 1.097 96 D HN 0.679 nan 8.370 nan 0.000 0.531 97 R N 2.328 122.196 120.500 -1.053 0.000 2.341 97 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 97 R C -0.341 175.801 176.300 -0.262 0.000 1.082 97 R CA 0.771 56.347 56.100 -0.873 0.000 1.017 97 R CB 0.121 29.947 30.300 -0.790 0.000 0.860 97 R HN 0.143 nan 8.270 nan 0.000 0.473 98 D N 0.185 120.463 120.400 -0.203 0.000 2.339 98 D HA 0.187 4.827 4.640 -0.000 0.000 0.217 98 D C 0.548 176.831 176.300 -0.028 0.000 1.050 98 D CA 0.562 54.515 54.000 -0.078 0.000 0.856 98 D CB 0.324 41.083 40.800 -0.070 0.000 0.922 98 D HN 0.282 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.589 119.600 -0.018 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.322 55.300 0.037 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411