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 2p8g_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXENFIGSHX IYTYENGWEY EIYIKNDHTI DYRIHSGXVA GRWVRDQEVN DATA SEQUENCE IVKLTEGVYK VSWTEPTGTD VSLNFXPNEK RXHGIIFFPK WVHEHPEITV DATA SEQUENCE CYQNDHIDLX KESREKYETY PKYVVPEFAE ITFLKNEGVD NEEVISYAPY DATA SEQUENCE EGXTDDIRAG RL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 175.055 174.900 0.258 0.000 0.946 0 G CA 0.000 45.231 45.100 0.218 0.000 0.502 3 N N -0.453 118.272 118.700 0.041 0.000 2.333 3 N HA 0.160 4.900 4.740 0.000 0.000 0.178 3 N C 1.578 177.072 175.510 -0.027 0.000 1.018 3 N CA 1.166 54.226 53.050 0.017 0.000 0.882 3 N CB -0.065 38.450 38.487 0.047 0.000 0.984 3 N HN 0.352 nan 8.380 nan 0.000 0.434 4 F N 2.003 121.808 119.950 -0.242 0.000 2.128 4 F HA 0.100 4.628 4.527 0.000 0.000 0.295 4 F C 0.513 176.154 175.800 -0.265 0.000 1.100 4 F CA 0.383 58.136 58.000 -0.411 0.000 1.260 4 F CB -0.048 38.368 39.000 -0.972 0.000 1.009 4 F HN -0.194 nan 8.300 nan 0.000 0.476 5 I N 1.438 121.862 120.570 -0.243 0.000 2.710 5 I HA 0.153 4.323 4.170 0.000 0.000 0.286 5 I C 1.607 177.586 176.117 -0.230 0.000 1.181 5 I CA 0.966 62.102 61.300 -0.273 0.000 1.430 5 I CB -0.421 37.517 38.000 -0.102 0.000 1.367 5 I HN 0.541 nan 8.210 nan 0.000 0.577 6 G N 4.547 113.198 108.800 -0.248 0.000 2.194 6 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 6 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 6 G C 0.471 175.383 174.900 0.019 0.000 0.987 6 G CA 0.087 45.159 45.100 -0.046 0.000 0.635 6 G HN 0.574 nan 8.290 nan 0.000 0.520 7 S N 0.897 116.464 115.700 -0.221 0.000 2.537 7 S HA 0.442 4.912 4.470 0.000 0.000 0.286 7 S C 0.247 174.890 174.600 0.071 0.000 1.299 7 S CA 0.107 58.202 58.200 -0.175 0.000 1.067 7 S CB 0.725 63.652 63.200 -0.456 0.000 0.864 7 S HN 0.571 nan 8.310 nan 0.000 0.494 11 Y N 1.962 122.359 120.300 0.161 0.000 2.499 11 Y HA 0.897 5.447 4.550 0.000 0.000 0.347 11 Y C -0.698 175.182 175.900 -0.033 0.000 0.987 11 Y CA -1.077 57.054 58.100 0.052 0.000 1.044 11 Y CB 1.756 40.237 38.460 0.035 0.000 1.245 11 Y HN 0.339 nan 8.280 nan 0.000 0.461 12 T N 2.845 117.420 114.554 0.036 0.000 2.840 12 T HA 0.384 4.734 4.350 0.000 0.000 0.287 12 T C -1.023 173.621 174.700 -0.092 0.000 0.991 12 T CA -0.645 61.460 62.100 0.009 0.000 0.964 12 T CB 0.214 69.118 68.868 0.060 0.000 0.954 12 T HN 0.534 nan 8.240 nan 0.000 0.438 13 Y N 1.230 121.565 120.300 0.060 0.000 2.295 13 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 13 Y C 2.004 177.879 175.900 -0.042 0.000 1.311 13 Y CA -0.609 57.479 58.100 -0.019 0.000 1.430 13 Y CB 0.547 38.935 38.460 -0.119 0.000 1.339 13 Y HN 0.647 nan 8.280 nan 0.000 0.552 14 E N 1.398 121.662 120.200 0.107 0.000 2.160 14 E HA -0.244 4.106 4.350 0.000 0.000 0.195 14 E C 1.228 177.814 176.600 -0.023 0.000 0.991 14 E CA 1.867 58.280 56.400 0.023 0.000 0.810 14 E CB -0.287 29.415 29.700 0.004 0.000 0.742 14 E HN 0.693 nan 8.360 nan 0.000 0.466 15 N N -0.572 118.064 118.700 -0.106 0.000 2.449 15 N HA 0.050 4.790 4.740 0.000 0.000 0.191 15 N C 1.177 176.649 175.510 -0.063 0.000 1.161 15 N CA 0.937 53.873 53.050 -0.190 0.000 0.863 15 N CB 0.149 38.332 38.487 -0.507 0.000 0.980 15 N HN 0.265 nan 8.380 nan 0.000 0.458 16 G N -1.548 107.287 108.800 0.060 0.000 2.176 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 16 G C -0.474 174.635 174.900 0.348 0.000 0.979 16 G CA -0.026 45.176 45.100 0.171 0.000 0.641 16 G HN 0.249 nan 8.290 nan 0.000 0.530 17 W N 1.709 123.113 121.300 0.174 0.000 2.223 17 W HA 0.563 5.223 4.660 0.000 0.000 0.334 17 W C 0.672 177.354 176.519 0.272 0.000 1.334 17 W CA -0.589 56.896 57.345 0.234 0.000 1.246 17 W CB 0.144 29.756 29.460 0.254 0.000 1.184 17 W HN 0.229 nan 8.180 nan 0.000 0.563 18 E N 2.248 122.746 120.200 0.496 0.000 2.165 18 E HA 0.258 4.608 4.350 0.000 0.000 0.266 18 E C -1.270 175.636 176.600 0.509 0.000 0.889 18 E CA -0.764 55.837 56.400 0.335 0.000 0.756 18 E CB 1.416 31.194 29.700 0.130 0.000 1.131 18 E HN 0.124 nan 8.360 nan 0.000 0.411 19 Y N 1.197 121.466 120.300 -0.053 0.000 2.429 19 Y HA 0.335 4.885 4.550 0.000 0.000 0.342 19 Y C 0.111 175.842 175.900 -0.282 0.000 1.004 19 Y CA -1.311 56.692 58.100 -0.161 0.000 1.075 19 Y CB 1.723 39.968 38.460 -0.358 0.000 1.214 19 Y HN 0.482 nan 8.280 nan 0.000 0.455 20 E N 3.542 123.834 120.200 0.153 0.000 2.222 20 E HA 0.660 5.010 4.350 0.000 0.000 0.267 20 E C -1.747 175.050 176.600 0.329 0.000 0.884 20 E CA -0.615 55.920 56.400 0.226 0.000 0.764 20 E CB 2.123 32.026 29.700 0.338 0.000 1.169 20 E HN 0.742 nan 8.360 nan 0.000 0.413 21 I N 3.790 124.596 120.570 0.392 0.000 2.769 21 I HA 0.409 4.579 4.170 0.000 0.000 0.298 21 I C -2.058 174.295 176.117 0.395 0.000 1.128 21 I CA -0.961 60.578 61.300 0.398 0.000 1.031 21 I CB 1.912 40.178 38.000 0.443 0.000 1.235 21 I HN 0.640 nan 8.210 nan 0.000 0.423 22 Y N 7.969 128.339 120.300 0.116 0.000 2.346 22 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 22 Y C -1.132 174.706 175.900 -0.103 0.000 0.985 22 Y CA -1.484 56.615 58.100 -0.002 0.000 1.112 22 Y CB 1.154 39.557 38.460 -0.095 0.000 1.170 22 Y HN 0.259 nan 8.280 nan 0.000 0.447 23 I N 7.703 128.002 120.570 -0.451 0.000 2.243 23 I HA 0.125 4.295 4.170 0.000 0.000 0.297 23 I C 1.193 176.804 176.117 -0.844 0.000 1.161 23 I CA 0.111 61.062 61.300 -0.582 0.000 1.298 23 I CB 0.533 38.128 38.000 -0.674 0.000 1.475 23 I HN 0.738 nan 8.210 nan 0.000 0.561 24 K N 5.012 124.806 120.400 -1.011 0.000 2.103 24 K HA -0.104 4.216 4.320 0.000 0.000 0.204 24 K C 0.456 176.757 176.600 -0.498 0.000 1.052 24 K CA 1.079 56.709 56.287 -1.095 0.000 0.945 24 K CB 0.411 32.453 32.500 -0.764 0.000 0.722 24 K HN 0.804 nan 8.250 nan 0.000 0.443 25 N N -1.463 117.000 118.700 -0.395 0.000 3.364 25 N HA -0.025 4.715 4.740 0.000 0.000 0.294 25 N C -0.695 174.704 175.510 -0.185 0.000 1.562 25 N CA -0.270 52.630 53.050 -0.249 0.000 0.862 25 N CB 0.231 38.586 38.487 -0.220 0.000 1.691 25 N HN -0.085 nan 8.380 nan 0.000 0.572 26 D N -2.201 118.174 120.400 -0.042 0.000 2.378 26 D HA -0.060 4.581 4.640 0.000 0.000 0.227 26 D C 0.278 176.659 176.300 0.135 0.000 1.012 26 D CA 1.111 55.150 54.000 0.065 0.000 0.905 26 D CB -0.708 40.162 40.800 0.116 0.000 0.895 26 D HN 0.859 nan 8.370 nan 0.000 0.532 27 H N -4.355 114.710 119.070 -0.008 0.000 3.124 27 H HA 0.446 5.002 4.556 0.000 0.000 0.250 27 H C -0.810 174.500 175.328 -0.028 0.000 1.184 27 H CA -0.663 55.389 56.048 0.007 0.000 1.013 27 H CB 0.067 29.839 29.762 0.016 0.000 1.891 27 H HN -0.135 nan 8.280 nan 0.000 0.687 28 T N 2.082 116.418 114.554 -0.363 0.000 2.952 28 T HA 0.505 4.855 4.350 0.000 0.000 0.305 28 T C -0.484 174.026 174.700 -0.317 0.000 1.064 28 T CA -0.700 61.190 62.100 -0.350 0.000 1.008 28 T CB 2.041 70.633 68.868 -0.460 0.000 1.078 28 T HN 0.458 nan 8.240 nan 0.000 0.459 29 I N -0.942 119.454 120.570 -0.291 0.000 2.892 29 I HA 0.850 5.020 4.170 0.000 0.000 0.306 29 I C -1.437 174.567 176.117 -0.188 0.000 1.078 29 I CA -1.022 60.114 61.300 -0.274 0.000 1.032 29 I CB 2.390 40.232 38.000 -0.263 0.000 1.229 29 I HN 0.317 nan 8.210 nan 0.000 0.435 30 D N 2.510 122.863 120.400 -0.079 0.000 2.340 30 D HA 0.589 5.229 4.640 0.000 0.000 0.240 30 D C -1.324 175.085 176.300 0.181 0.000 1.001 30 D CA 0.179 54.200 54.000 0.034 0.000 0.888 30 D CB 2.119 42.996 40.800 0.128 0.000 1.310 30 D HN 0.670 nan 8.370 nan 0.000 0.474 31 Y N -1.510 118.853 120.300 0.105 0.000 2.638 31 Y HA 0.715 5.265 4.550 0.000 0.000 0.335 31 Y C -1.341 174.659 175.900 0.167 0.000 1.155 31 Y CA -1.339 56.849 58.100 0.147 0.000 1.046 31 Y CB 1.664 40.219 38.460 0.159 0.000 1.303 31 Y HN 0.340 nan 8.280 nan 0.000 0.460 32 R N 2.668 123.416 120.500 0.413 0.000 2.522 32 R HA 0.597 4.937 4.340 0.000 0.000 0.273 32 R C -2.341 173.939 176.300 -0.034 0.000 1.133 32 R CA -0.579 55.610 56.100 0.148 0.000 0.969 32 R CB 1.317 31.607 30.300 -0.016 0.000 1.235 32 R HN 0.766 nan 8.270 nan 0.000 0.433 33 I N 5.268 125.752 120.570 -0.143 0.000 2.339 33 I HA 0.239 4.409 4.170 0.000 0.000 0.290 33 I C 0.784 176.700 176.117 -0.334 0.000 0.994 33 I CA -0.419 60.711 61.300 -0.284 0.000 1.191 33 I CB 1.384 39.195 38.000 -0.316 0.000 1.343 33 I HN 0.809 nan 8.210 nan 0.000 0.458 34 H N 2.991 122.017 119.070 -0.073 0.000 2.592 34 H HA 0.285 4.841 4.556 0.000 0.000 0.265 34 H C -0.051 175.223 175.328 -0.089 0.000 0.955 34 H CA 0.184 56.192 56.048 -0.067 0.000 1.175 34 H CB 1.106 30.839 29.762 -0.048 0.000 1.433 34 H HN 0.481 nan 8.280 nan 0.000 0.537 35 S N -0.912 114.770 115.700 -0.029 0.000 2.579 35 S HA 0.555 5.025 4.470 0.000 0.000 0.272 35 S C 0.091 174.255 174.600 -0.727 0.000 1.141 35 S CA -0.244 57.801 58.200 -0.259 0.000 0.843 35 S CB 3.117 66.250 63.200 -0.112 0.000 1.122 35 S HN 0.673 nan 8.310 nan 0.000 0.468 39 A N 0.644 123.345 122.820 -0.198 0.000 2.567 39 A HA 0.546 4.866 4.320 0.000 0.000 0.240 39 A C 1.772 179.305 177.584 -0.084 0.000 1.053 39 A CA 1.528 53.464 52.037 -0.169 0.000 0.755 39 A CB -0.360 18.529 19.000 -0.185 0.000 0.978 39 A HN 2.515 nan 8.150 nan 0.000 0.507 40 G N 1.396 110.155 108.800 -0.068 0.000 2.254 40 G HA2 -0.238 3.723 3.960 0.000 0.000 0.225 40 G HA3 -0.238 3.723 3.960 0.000 0.000 0.225 40 G C 0.550 175.538 174.900 0.147 0.000 1.003 40 G CA 0.373 45.482 45.100 0.016 0.000 0.622 40 G HN 1.094 nan 8.290 nan 0.000 0.507 41 R N 0.990 121.557 120.500 0.111 0.000 2.537 41 R HA 0.451 4.791 4.340 0.000 0.000 0.280 41 R C 0.181 176.653 176.300 0.286 0.000 1.058 41 R CA 0.190 56.398 56.100 0.181 0.000 1.057 41 R CB 0.125 30.511 30.300 0.143 0.000 0.973 41 R HN 0.645 nan 8.270 nan 0.000 0.438 42 W N 2.409 123.691 121.300 -0.029 0.000 3.167 42 W HA 0.559 5.219 4.660 0.000 0.000 0.324 42 W C -2.308 174.136 176.519 -0.125 0.000 1.230 42 W CA -0.974 56.307 57.345 -0.107 0.000 1.184 42 W CB 0.467 29.888 29.460 -0.065 0.000 1.414 42 W HN 0.238 nan 8.180 nan 0.000 0.551 43 V N 2.853 122.596 119.914 -0.286 0.000 2.733 43 V HA 0.546 4.667 4.120 0.000 0.000 0.306 43 V C -0.376 175.604 176.094 -0.189 0.000 1.084 43 V CA -0.890 61.154 62.300 -0.428 0.000 0.905 43 V CB 2.154 33.473 31.823 -0.840 0.000 1.010 43 V HN 0.614 nan 8.190 nan 0.000 0.424 44 R N 2.205 122.653 120.500 -0.087 0.000 2.711 44 R HA 0.570 4.910 4.340 0.000 0.000 0.284 44 R C -0.762 175.490 176.300 -0.080 0.000 0.968 44 R CA -0.698 55.401 56.100 -0.001 0.000 0.924 44 R CB 1.261 31.652 30.300 0.151 0.000 1.162 44 R HN 0.806 nan 8.270 nan 0.000 0.465 45 D N 1.128 121.481 120.400 -0.078 0.000 2.800 45 D HA -0.161 4.479 4.640 0.000 0.000 0.232 45 D C -0.591 175.642 176.300 -0.112 0.000 1.137 45 D CA 0.932 54.877 54.000 -0.092 0.000 0.718 45 D CB -0.717 40.051 40.800 -0.054 0.000 1.084 45 D HN 0.408 nan 8.370 nan 0.000 0.432 46 Q N 1.150 120.852 119.800 -0.164 0.000 2.293 46 Q HA 0.166 4.506 4.340 0.000 0.000 0.263 46 Q C -0.100 175.805 176.000 -0.159 0.000 1.002 46 Q CA 0.110 55.803 55.803 -0.183 0.000 0.910 46 Q CB 0.670 29.205 28.738 -0.338 0.000 1.185 46 Q HN -0.015 nan 8.270 nan 0.000 0.401 47 E N 2.792 122.967 120.200 -0.041 0.000 2.376 47 E HA 0.233 4.583 4.350 0.000 0.000 0.266 47 E C -0.441 176.204 176.600 0.076 0.000 1.009 47 E CA -0.002 56.427 56.400 0.048 0.000 0.902 47 E CB 0.727 30.493 29.700 0.110 0.000 0.972 47 E HN 0.509 nan 8.360 nan 0.000 0.439 48 V N 0.322 120.299 119.914 0.105 0.000 3.078 48 V HA 0.496 4.616 4.120 0.000 0.000 0.311 48 V C -0.408 175.812 176.094 0.211 0.000 1.138 48 V CA -1.371 61.045 62.300 0.193 0.000 1.007 48 V CB 2.218 34.120 31.823 0.132 0.000 1.045 48 V HN 0.504 nan 8.190 nan 0.000 0.432 49 N N 1.330 120.175 118.700 0.243 0.000 2.419 49 N HA 0.629 5.369 4.740 0.000 0.000 0.264 49 N C -1.024 174.622 175.510 0.226 0.000 1.031 49 N CA -0.411 52.760 53.050 0.202 0.000 0.951 49 N CB 0.806 39.396 38.487 0.171 0.000 1.101 49 N HN 0.809 nan 8.380 nan 0.000 0.488 50 I N 4.030 124.725 120.570 0.209 0.000 2.418 50 I HA 0.355 4.526 4.170 0.000 0.000 0.287 50 I C -0.518 175.719 176.117 0.201 0.000 1.008 50 I CA -1.092 60.353 61.300 0.242 0.000 1.104 50 I CB 1.419 39.581 38.000 0.271 0.000 1.264 50 I HN 0.293 nan 8.210 nan 0.000 0.438 51 V N 2.556 122.578 119.914 0.181 0.000 3.040 51 V HA 0.573 4.693 4.120 0.000 0.000 0.312 51 V C -0.634 175.515 176.094 0.091 0.000 1.115 51 V CA -1.031 61.343 62.300 0.124 0.000 0.998 51 V CB 2.011 33.876 31.823 0.071 0.000 1.042 51 V HN 0.742 nan 8.190 nan 0.000 0.433 52 K N 2.021 122.434 120.400 0.022 0.000 2.253 52 K HA 0.554 4.874 4.320 0.000 0.000 0.277 52 K C 0.227 176.713 176.600 -0.190 0.000 1.053 52 K CA -0.612 55.548 56.287 -0.211 0.000 0.892 52 K CB 1.326 33.732 32.500 -0.156 0.000 1.102 52 K HN 0.846 nan 8.250 nan 0.000 0.469 53 L N 2.357 123.431 121.223 -0.247 0.000 2.131 53 L HA 0.040 4.381 4.340 0.000 0.000 0.206 53 L C 1.196 177.977 176.870 -0.148 0.000 1.087 53 L CA 0.637 55.386 54.840 -0.152 0.000 0.767 53 L CB 0.123 42.102 42.059 -0.133 0.000 0.917 53 L HN 0.756 nan 8.230 nan 0.000 0.441 54 T N -2.216 112.213 114.554 -0.208 0.000 2.663 54 T HA 0.109 4.459 4.350 0.000 0.000 0.305 54 T C -1.634 172.941 174.700 -0.208 0.000 1.660 54 T CA -0.773 61.231 62.100 -0.159 0.000 0.976 54 T CB 1.241 70.044 68.868 -0.109 0.000 1.705 54 T HN -0.068 nan 8.240 nan 0.000 0.494 55 E N 0.500 120.622 120.200 -0.130 0.000 2.558 55 E HA 0.408 4.758 4.350 0.000 0.000 0.255 55 E C 1.299 177.829 176.600 -0.118 0.000 0.968 55 E CA 2.059 58.396 56.400 -0.105 0.000 0.939 55 E CB -0.311 29.363 29.700 -0.044 0.000 0.921 55 E HN 1.294 nan 8.360 nan 0.000 0.477 56 G N 2.614 111.342 108.800 -0.120 0.000 2.159 56 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 56 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 56 G C -0.229 174.605 174.900 -0.111 0.000 0.977 56 G CA 0.176 45.259 45.100 -0.029 0.000 0.652 56 G HN 0.582 nan 8.290 nan 0.000 0.531 57 V N 0.335 120.012 119.914 -0.395 0.000 2.525 57 V HA 0.691 4.811 4.120 0.000 0.000 0.299 57 V C -0.578 175.122 176.094 -0.657 0.000 1.034 57 V CA -1.167 60.937 62.300 -0.327 0.000 0.863 57 V CB 1.344 33.052 31.823 -0.191 0.000 0.999 57 V HN 0.261 nan 8.190 nan 0.000 0.423 58 Y N 2.352 122.529 120.300 -0.204 0.000 2.549 58 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 58 Y C 0.117 175.959 175.900 -0.096 0.000 1.053 58 Y CA -0.926 56.995 58.100 -0.299 0.000 1.105 58 Y CB 2.138 40.023 38.460 -0.960 0.000 1.258 58 Y HN 0.483 nan 8.280 nan 0.000 0.478 59 K N 1.375 121.849 120.400 0.124 0.000 2.443 59 K HA 0.765 5.085 4.320 0.000 0.000 0.252 59 K C -2.220 174.542 176.600 0.270 0.000 0.933 59 K CA -0.619 55.761 56.287 0.155 0.000 0.792 59 K CB 1.648 34.193 32.500 0.075 0.000 1.185 59 K HN 0.523 nan 8.250 nan 0.000 0.425 60 V N 2.715 122.842 119.914 0.355 0.000 2.482 60 V HA 0.453 4.574 4.120 0.000 0.000 0.295 60 V C -1.036 175.350 176.094 0.486 0.000 1.026 60 V CA -0.688 61.895 62.300 0.472 0.000 0.856 60 V CB 1.681 33.897 31.823 0.655 0.000 1.001 60 V HN 0.828 nan 8.190 nan 0.000 0.424 61 S N 3.784 119.767 115.700 0.472 0.000 2.546 61 S HA 0.898 5.368 4.470 0.000 0.000 0.274 61 S C -1.315 173.592 174.600 0.512 0.000 1.121 61 S CA -0.832 57.574 58.200 0.345 0.000 0.887 61 S CB 2.223 65.517 63.200 0.157 0.000 1.094 61 S HN 0.984 nan 8.310 nan 0.000 0.474 62 W N -0.341 121.020 121.300 0.102 0.000 2.982 62 W HA 0.699 5.359 4.660 0.000 0.000 0.344 62 W C -1.423 175.148 176.519 0.087 0.000 1.215 62 W CA -0.714 56.690 57.345 0.099 0.000 1.182 62 W CB 0.636 30.169 29.460 0.121 0.000 1.437 62 W HN 0.584 nan 8.180 nan 0.000 0.570 63 T N 1.248 115.963 114.554 0.267 0.000 2.918 63 T HA 0.515 4.865 4.350 0.000 0.000 0.286 63 T C -0.845 174.047 174.700 0.320 0.000 1.026 63 T CA -0.370 61.823 62.100 0.155 0.000 1.031 63 T CB 1.233 70.162 68.868 0.102 0.000 1.046 63 T HN 0.532 nan 8.240 nan 0.000 0.479 64 E N 2.961 123.306 120.200 0.242 0.000 2.235 64 E HA 0.294 4.644 4.350 0.000 0.000 0.265 64 E C -1.792 174.931 176.600 0.205 0.000 0.940 64 E CA -2.223 54.350 56.400 0.287 0.000 0.819 64 E CB 1.589 31.471 29.700 0.303 0.000 1.206 64 E HN 0.343 nan 8.360 nan 0.000 0.409 65 P HA -0.140 nan 4.420 nan 0.000 0.222 65 P C 1.173 178.603 177.300 0.217 0.000 1.147 65 P CA 1.328 64.522 63.100 0.158 0.000 0.790 65 P CB 0.009 31.777 31.700 0.114 0.000 0.780 66 T N -5.591 109.126 114.554 0.270 0.000 3.085 66 T HA 0.232 4.582 4.350 0.000 0.000 0.263 66 T C 1.659 176.588 174.700 0.381 0.000 1.127 66 T CA 0.843 63.197 62.100 0.423 0.000 1.103 66 T CB -0.667 68.368 68.868 0.278 0.000 0.921 66 T HN 0.232 nan 8.240 nan 0.000 0.510 67 G N 0.597 109.536 108.800 0.232 0.000 2.232 67 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 67 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 67 G C 0.269 175.221 174.900 0.087 0.000 0.996 67 G CA -0.045 45.156 45.100 0.168 0.000 0.626 67 G HN 0.683 nan 8.290 nan 0.000 0.509 68 T N 2.545 117.139 114.554 0.066 0.000 2.928 68 T HA 0.445 4.795 4.350 0.000 0.000 0.305 68 T C -0.325 174.332 174.700 -0.073 0.000 1.035 68 T CA 0.541 62.626 62.100 -0.025 0.000 1.145 68 T CB 1.074 69.919 68.868 -0.038 0.000 0.963 68 T HN 0.271 nan 8.240 nan 0.000 0.545 69 D N 1.888 122.226 120.400 -0.103 0.000 2.248 69 D HA 0.567 5.207 4.640 0.000 0.000 0.246 69 D C -0.655 175.515 176.300 -0.216 0.000 1.027 69 D CA -0.307 53.616 54.000 -0.128 0.000 0.853 69 D CB 2.015 42.773 40.800 -0.070 0.000 1.243 69 D HN 0.190 nan 8.370 nan 0.000 0.462 70 V N 0.809 120.424 119.914 -0.499 0.000 2.638 70 V HA 0.529 4.649 4.120 0.000 0.000 0.306 70 V C -0.390 175.405 176.094 -0.499 0.000 1.052 70 V CA -0.663 61.215 62.300 -0.703 0.000 0.885 70 V CB 2.074 33.013 31.823 -1.474 0.000 0.999 70 V HN 0.508 nan 8.190 nan 0.000 0.424 71 S N 5.124 120.653 115.700 -0.285 0.000 2.756 71 S HA 0.757 5.227 4.470 0.000 0.000 0.303 71 S C -1.057 173.464 174.600 -0.132 0.000 1.135 71 S CA -0.463 57.661 58.200 -0.126 0.000 1.066 71 S CB 0.487 63.682 63.200 -0.008 0.000 1.008 71 S HN 0.579 nan 8.310 nan 0.000 0.482 72 L N 4.186 125.375 121.223 -0.057 0.000 2.334 72 L HA 0.634 4.974 4.340 0.000 0.000 0.273 72 L C -0.389 176.388 176.870 -0.154 0.000 1.013 72 L CA -0.976 53.769 54.840 -0.157 0.000 0.816 72 L CB 1.866 43.875 42.059 -0.083 0.000 1.278 72 L HN 0.575 nan 8.230 nan 0.000 0.431 73 N N 1.053 119.555 118.700 -0.328 0.000 2.284 73 N HA 0.690 5.430 4.740 0.000 0.000 0.300 73 N C -1.295 173.929 175.510 -0.477 0.000 1.047 73 N CA -0.411 52.500 53.050 -0.232 0.000 0.821 73 N CB 1.992 40.408 38.487 -0.119 0.000 1.337 73 N HN 0.256 nan 8.380 nan 0.000 0.482 77 N N 0.603 119.369 118.700 0.110 0.000 2.331 77 N HA -0.057 4.683 4.740 0.000 0.000 0.180 77 N C 1.035 176.575 175.510 0.050 0.000 1.019 77 N CA 0.967 54.059 53.050 0.070 0.000 0.881 77 N CB 0.095 38.618 38.487 0.059 0.000 0.972 77 N HN 0.440 nan 8.380 nan 0.000 0.435 78 E N 0.570 120.802 120.200 0.054 0.000 2.474 78 E HA 0.103 4.453 4.350 0.000 0.000 0.195 78 E C -0.495 176.128 176.600 0.039 0.000 1.039 78 E CA -0.025 56.394 56.400 0.032 0.000 0.881 78 E CB 0.334 30.046 29.700 0.019 0.000 0.970 78 E HN 0.151 nan 8.360 nan 0.000 0.486 79 K N 0.834 121.274 120.400 0.066 0.000 3.148 79 K HA -0.243 4.077 4.320 0.000 0.000 0.267 79 K C -0.038 176.606 176.600 0.073 0.000 0.996 79 K CA 0.493 56.825 56.287 0.075 0.000 0.737 79 K CB -1.133 31.396 32.500 0.048 0.000 1.308 79 K HN 0.109 nan 8.250 nan 0.000 0.470 83 G N 3.196 111.481 108.800 -0.859 0.000 2.571 83 G HA2 0.555 4.515 3.960 0.000 0.000 0.304 83 G HA3 0.555 4.515 3.960 0.000 0.000 0.304 83 G C -1.433 173.102 174.900 -0.609 0.000 1.314 83 G CA -0.674 44.108 45.100 -0.529 0.000 0.975 83 G HN 0.518 nan 8.290 nan 0.000 0.485 84 I N 1.279 121.597 120.570 -0.421 0.000 2.465 84 I HA 0.625 4.795 4.170 0.000 0.000 0.291 84 I C -1.012 174.707 176.117 -0.664 0.000 1.014 84 I CA -1.311 59.660 61.300 -0.549 0.000 1.093 84 I CB 1.586 39.262 38.000 -0.541 0.000 1.267 84 I HN 0.303 nan 8.210 nan 0.000 0.431 85 I N 7.341 127.456 120.570 -0.758 0.000 2.436 85 I HA 0.323 4.494 4.170 0.000 0.000 0.289 85 I C -1.234 174.352 176.117 -0.885 0.000 1.010 85 I CA -0.464 60.354 61.300 -0.804 0.000 1.098 85 I CB 1.572 39.052 38.000 -0.866 0.000 1.266 85 I HN 0.392 nan 8.210 nan 0.000 0.434 86 F N 6.029 125.674 119.950 -0.508 0.000 2.293 86 F HA 0.434 4.961 4.527 0.000 0.000 0.370 86 F C -0.291 175.329 175.800 -0.300 0.000 1.090 86 F CA -0.512 57.298 58.000 -0.316 0.000 1.133 86 F CB 0.292 39.177 39.000 -0.191 0.000 1.360 86 F HN 0.186 nan 8.300 nan 0.000 0.489 87 F N 3.776 123.725 119.950 -0.003 0.000 2.404 87 F HA 0.449 4.976 4.527 0.000 0.000 0.345 87 F C -1.966 173.818 175.800 -0.027 0.000 1.110 87 F CA -2.963 55.017 58.000 -0.034 0.000 1.130 87 F CB 0.573 39.572 39.000 -0.002 0.000 1.129 87 F HN 0.233 nan 8.300 nan 0.000 0.500 88 P HA -0.036 nan 4.420 nan 0.000 0.267 88 P C 0.734 178.041 177.300 0.011 0.000 1.200 88 P CA -0.071 63.023 63.100 -0.010 0.000 0.772 88 P CB 0.680 32.323 31.700 -0.094 0.000 0.855 89 K N 3.295 123.750 120.400 0.092 0.000 2.074 89 K HA -0.173 4.147 4.320 0.000 0.000 0.209 89 K C 1.732 178.416 176.600 0.141 0.000 1.048 89 K CA 1.838 58.214 56.287 0.149 0.000 0.926 89 K CB -0.417 32.185 32.500 0.169 0.000 0.713 89 K HN 0.660 nan 8.250 nan 0.000 0.444 90 W N 0.369 121.739 121.300 0.116 0.000 2.392 90 W HA -0.109 4.551 4.660 0.000 0.000 0.279 90 W C 1.200 177.784 176.519 0.109 0.000 1.225 90 W CA 0.470 57.895 57.345 0.133 0.000 1.233 90 W CB -0.735 28.816 29.460 0.152 0.000 1.122 90 W HN -0.132 nan 8.180 nan 0.000 0.561 91 V N 1.269 120.779 119.914 -0.673 0.000 2.453 91 V HA -0.292 3.828 4.120 0.000 0.000 0.247 91 V C 2.687 178.589 176.094 -0.319 0.000 1.048 91 V CA 2.353 64.250 62.300 -0.672 0.000 1.049 91 V CB -1.337 30.076 31.823 -0.682 0.000 0.672 91 V HN 0.353 nan 8.190 nan 0.000 0.457 92 H N 0.211 119.063 119.070 -0.363 0.000 2.389 92 H HA -0.107 4.449 4.556 0.000 0.000 0.299 92 H C 2.227 177.361 175.328 -0.324 0.000 1.081 92 H CA 1.528 57.339 56.048 -0.395 0.000 1.345 92 H CB 0.432 29.963 29.762 -0.384 0.000 1.393 92 H HN 0.526 nan 8.280 nan 0.000 0.520 93 E N -0.611 119.425 120.200 -0.273 0.000 2.318 93 E HA -0.031 4.320 4.350 0.000 0.000 0.193 93 E C 0.075 176.311 176.600 -0.606 0.000 0.998 93 E CA 0.293 56.411 56.400 -0.470 0.000 0.859 93 E CB 0.406 29.848 29.700 -0.430 0.000 0.812 93 E HN 0.606 nan 8.360 nan 0.000 0.492 94 H N -0.132 118.852 119.070 -0.144 0.000 2.624 94 H HA 0.140 4.696 4.556 0.000 0.000 0.233 94 H C -1.869 173.432 175.328 -0.045 0.000 1.376 94 H CA -1.293 54.700 56.048 -0.090 0.000 1.137 94 H CB 0.755 30.466 29.762 -0.084 0.000 1.867 94 H HN 0.120 nan 8.280 nan 0.000 0.547 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.462 178.761 177.300 -0.002 0.000 1.149 95 P CA 1.078 64.136 63.100 -0.070 0.000 0.817 95 P CB 0.556 32.181 31.700 -0.125 0.000 0.785 96 E N 0.043 120.251 120.200 0.014 0.000 2.268 96 E HA -0.116 4.234 4.350 0.000 0.000 0.195 96 E C 2.049 178.684 176.600 0.059 0.000 0.995 96 E CA 0.379 56.793 56.400 0.023 0.000 0.836 96 E CB -0.500 29.207 29.700 0.012 0.000 0.763 96 E HN 0.188 nan 8.360 nan 0.000 0.491 97 I N 1.042 121.687 120.570 0.125 0.000 2.264 97 I HA -0.257 3.914 4.170 0.000 0.000 0.248 97 I C 2.545 178.747 176.117 0.142 0.000 1.111 97 I CA 1.710 63.106 61.300 0.161 0.000 1.382 97 I CB -0.400 37.788 38.000 0.313 0.000 1.060 97 I HN 0.279 nan 8.210 nan 0.000 0.418 98 T N -2.003 112.635 114.554 0.139 0.000 3.148 98 T HA 0.104 4.454 4.350 0.000 0.000 0.253 98 T C 0.691 175.434 174.700 0.072 0.000 1.134 98 T CA 0.009 62.179 62.100 0.117 0.000 1.051 98 T CB -0.406 68.520 68.868 0.097 0.000 0.959 98 T HN 0.004 nan 8.240 nan 0.000 0.525 99 V N 3.560 123.502 119.914 0.046 0.000 2.338 99 V HA 0.497 4.617 4.120 0.000 0.000 0.255 99 V C 0.558 176.673 176.094 0.034 0.000 1.082 99 V CA -0.640 61.686 62.300 0.044 0.000 0.951 99 V CB -1.325 30.511 31.823 0.023 0.000 1.102 99 V HN 0.924 nan 8.190 nan 0.000 0.489 100 C N 3.173 122.506 119.300 0.055 0.000 3.167 100 C HA 0.399 4.859 4.460 0.000 0.000 0.348 100 C C -0.856 174.134 174.990 0.001 0.000 1.394 100 C CA -1.257 57.787 59.018 0.043 0.000 1.204 100 C CB 1.103 28.753 27.740 -0.149 0.000 1.467 100 C HN 0.593 nan 8.230 nan 0.000 0.446 101 Y N 2.180 122.332 120.300 -0.246 0.000 2.640 101 Y HA 0.290 4.840 4.550 0.000 0.000 0.355 101 Y C 1.598 177.283 175.900 -0.358 0.000 1.088 101 Y CA 0.501 58.094 58.100 -0.844 0.000 1.443 101 Y CB 0.308 38.271 38.460 -0.829 0.000 1.224 101 Y HN 0.922 nan 8.280 nan 0.000 0.516 102 Q N 3.536 123.060 119.800 -0.461 0.000 2.181 102 Q HA -0.251 4.089 4.340 0.000 0.000 0.205 102 Q C 0.984 176.715 176.000 -0.449 0.000 0.980 102 Q CA 2.142 57.770 55.803 -0.292 0.000 0.862 102 Q CB 0.193 28.808 28.738 -0.204 0.000 0.905 102 Q HN 0.796 nan 8.270 nan 0.000 0.429 103 N N 0.827 118.974 118.700 -0.922 0.000 2.272 103 N HA -0.131 4.609 4.740 0.000 0.000 0.185 103 N C 0.345 175.482 175.510 -0.621 0.000 1.014 103 N CA 1.469 54.035 53.050 -0.806 0.000 0.870 103 N CB 0.015 37.848 38.487 -1.090 0.000 0.975 103 N HN 0.268 nan 8.380 nan 0.000 0.433 104 D N -1.135 118.851 120.400 -0.690 0.000 2.340 104 D HA 0.055 4.695 4.640 0.000 0.000 0.217 104 D C 0.045 175.849 176.300 -0.827 0.000 1.081 104 D CA 0.365 54.025 54.000 -0.568 0.000 0.842 104 D CB 0.130 40.674 40.800 -0.428 0.000 0.934 104 D HN 0.425 nan 8.370 nan 0.000 0.511 105 H N 0.000 118.969 119.070 -0.170 0.000 2.750 105 H HA 0.152 4.708 4.556 0.000 0.000 0.239 105 H C 1.466 176.753 175.328 -0.068 0.000 1.210 105 H CA -0.308 55.688 56.048 -0.087 0.000 0.936 105 H CB 0.954 30.682 29.762 -0.056 0.000 2.074 105 H HN 0.003 nan 8.280 nan 0.000 0.622 106 I N 0.556 121.098 120.570 -0.047 0.000 2.226 106 I HA -0.205 3.965 4.170 0.000 0.000 0.245 106 I C 1.643 177.764 176.117 0.007 0.000 1.100 106 I CA 1.190 62.479 61.300 -0.019 0.000 1.374 106 I CB -0.351 37.617 38.000 -0.054 0.000 1.057 106 I HN 0.147 nan 8.210 nan 0.000 0.413 107 D N 0.731 121.125 120.400 -0.009 0.000 2.144 107 D HA -0.091 4.549 4.640 0.000 0.000 0.199 107 D C 1.248 177.549 176.300 0.002 0.000 0.984 107 D CA 0.518 54.513 54.000 -0.009 0.000 0.834 107 D CB -0.225 40.563 40.800 -0.019 0.000 0.955 107 D HN 0.123 nan 8.370 nan 0.000 0.465 111 E N 1.516 121.647 120.200 -0.114 0.000 2.077 111 E HA -0.098 4.252 4.350 0.000 0.000 0.193 111 E C 1.541 177.948 176.600 -0.322 0.000 0.989 111 E CA 1.831 58.123 56.400 -0.180 0.000 0.800 111 E CB 0.034 29.645 29.700 -0.148 0.000 0.746 111 E HN 0.131 nan 8.360 nan 0.000 0.452 112 S N 0.717 116.181 115.700 -0.394 0.000 2.383 112 S HA -0.159 4.311 4.470 0.000 0.000 0.227 112 S C 1.883 175.860 174.600 -1.038 0.000 1.026 112 S CA 1.263 59.031 58.200 -0.719 0.000 0.981 112 S CB -0.248 62.446 63.200 -0.843 0.000 0.818 112 S HN 0.326 nan 8.310 nan 0.000 0.472 113 R N 1.104 121.174 120.500 -0.717 0.000 2.237 113 R HA 0.068 4.408 4.340 0.000 0.000 0.219 113 R C 1.193 177.342 176.300 -0.251 0.000 1.080 113 R CA 1.089 56.944 56.100 -0.408 0.000 0.995 113 R CB -0.190 30.190 30.300 0.133 0.000 0.875 113 R HN 0.234 nan 8.270 nan 0.000 0.462 114 E N 1.287 121.328 120.200 -0.265 0.000 2.216 114 E HA -0.041 4.309 4.350 0.000 0.000 0.192 114 E C 1.524 177.975 176.600 -0.248 0.000 0.973 114 E CA 0.636 56.926 56.400 -0.183 0.000 0.851 114 E CB 0.121 29.739 29.700 -0.136 0.000 0.804 114 E HN 0.414 nan 8.360 nan 0.000 0.477 115 K N -0.311 119.836 120.400 -0.422 0.000 2.103 115 K HA -0.053 4.267 4.320 0.000 0.000 0.204 115 K C 0.110 176.395 176.600 -0.524 0.000 1.052 115 K CA 0.734 56.687 56.287 -0.556 0.000 0.945 115 K CB 0.213 32.175 32.500 -0.897 0.000 0.722 115 K HN -0.097 nan 8.250 nan 0.000 0.443 116 Y N 1.303 121.428 120.300 -0.291 0.000 2.568 116 Y HA 0.273 4.823 4.550 0.000 0.000 0.327 116 Y C -0.051 175.836 175.900 -0.022 0.000 1.163 116 Y CA -1.223 56.786 58.100 -0.152 0.000 1.219 116 Y CB 0.882 39.227 38.460 -0.192 0.000 1.308 116 Y HN -0.073 nan 8.280 nan 0.000 0.503 117 E N -0.183 120.198 120.200 0.302 0.000 2.354 117 E HA 0.131 4.481 4.350 0.000 0.000 0.269 117 E C -0.052 176.694 176.600 0.245 0.000 1.036 117 E CA 0.131 56.666 56.400 0.225 0.000 0.876 117 E CB 0.912 30.737 29.700 0.209 0.000 1.009 117 E HN 0.686 nan 8.360 nan 0.000 0.416 118 T N 1.699 116.284 114.554 0.052 0.000 3.039 118 T HA 0.029 4.379 4.350 0.000 0.000 0.250 118 T C -0.367 174.106 174.700 -0.378 0.000 1.052 118 T CA 0.659 62.627 62.100 -0.220 0.000 1.125 118 T CB 0.099 68.579 68.868 -0.648 0.000 0.908 118 T HN 0.311 nan 8.240 nan 0.000 0.473 119 Y N 1.298 121.703 120.300 0.174 0.000 2.485 119 Y HA 0.522 5.072 4.550 0.000 0.000 0.345 119 Y C -2.425 173.552 175.900 0.129 0.000 0.998 119 Y CA -3.419 54.764 58.100 0.139 0.000 1.059 119 Y CB 0.580 39.103 38.460 0.106 0.000 1.234 119 Y HN -0.124 nan 8.280 nan 0.000 0.461 120 P HA 0.187 nan 4.420 nan 0.000 0.275 120 P C -0.908 176.538 177.300 0.245 0.000 1.228 120 P CA -0.609 62.660 63.100 0.280 0.000 0.786 120 P CB 1.021 32.839 31.700 0.196 0.000 0.927 121 K N 1.113 121.668 120.400 0.258 0.000 2.219 121 K HA 0.110 4.430 4.320 0.000 0.000 0.258 121 K C -0.349 176.398 176.600 0.244 0.000 1.008 121 K CA -0.047 56.374 56.287 0.224 0.000 0.928 121 K CB 0.169 32.805 32.500 0.225 0.000 0.983 121 K HN 0.444 nan 8.250 nan 0.000 0.484 122 Y N 1.785 122.137 120.300 0.087 0.000 2.385 122 Y HA 0.267 4.817 4.550 0.000 0.000 0.341 122 Y C -1.069 174.864 175.900 0.055 0.000 0.965 122 Y CA -0.899 57.192 58.100 -0.014 0.000 1.180 122 Y CB 0.681 38.985 38.460 -0.260 0.000 1.139 122 Y HN 0.152 nan 8.280 nan 0.000 0.502 123 V N 7.311 127.038 119.914 -0.312 0.000 2.448 123 V HA 0.463 4.583 4.120 0.000 0.000 0.295 123 V C -0.845 174.921 176.094 -0.547 0.000 1.025 123 V CA -0.902 61.174 62.300 -0.374 0.000 0.859 123 V CB 1.546 33.264 31.823 -0.174 0.000 0.988 123 V HN 0.537 nan 8.190 nan 0.000 0.431 124 V N 7.513 127.075 119.914 -0.586 0.000 2.357 124 V HA 0.430 4.550 4.120 0.000 0.000 0.281 124 V C -2.480 173.348 176.094 -0.444 0.000 1.015 124 V CA -1.461 60.542 62.300 -0.495 0.000 0.827 124 V CB 1.880 33.444 31.823 -0.432 0.000 1.018 124 V HN 0.745 nan 8.190 nan 0.000 0.432 125 P HA 0.643 nan 4.420 nan 0.000 0.300 125 P C -0.878 176.214 177.300 -0.347 0.000 1.326 125 P CA -0.499 62.388 63.100 -0.355 0.000 0.844 125 P CB 2.030 33.623 31.700 -0.178 0.000 0.992 126 E N 2.027 121.873 120.200 -0.589 0.000 2.378 126 E HA 0.393 4.743 4.350 0.000 0.000 0.283 126 E C -1.222 175.093 176.600 -0.476 0.000 0.979 126 E CA -0.593 55.605 56.400 -0.337 0.000 0.795 126 E CB 1.279 30.911 29.700 -0.113 0.000 1.221 126 E HN 0.114 nan 8.360 nan 0.000 0.428 127 F N 1.455 121.349 119.950 -0.094 0.000 2.380 127 F HA 0.674 5.201 4.527 0.000 0.000 0.325 127 F C 0.759 176.491 175.800 -0.113 0.000 1.136 127 F CA 0.346 58.301 58.000 -0.073 0.000 1.171 127 F CB 1.475 40.485 39.000 0.018 0.000 1.230 127 F HN 0.474 nan 8.300 nan 0.000 0.554 128 A N 0.828 123.634 122.820 -0.023 0.000 2.587 128 A HA 0.619 4.939 4.320 0.000 0.000 0.293 128 A C -1.280 176.261 177.584 -0.071 0.000 1.087 128 A CA -0.887 51.019 52.037 -0.219 0.000 0.692 128 A CB 1.333 19.903 19.000 -0.716 0.000 1.291 128 A HN 0.519 nan 8.150 nan 0.000 0.407 129 E N 1.013 121.190 120.200 -0.037 0.000 2.259 129 E HA 0.344 4.695 4.350 0.000 0.000 0.281 129 E C -0.611 176.041 176.600 0.088 0.000 1.027 129 E CA -0.141 56.273 56.400 0.023 0.000 0.838 129 E CB 1.186 30.899 29.700 0.020 0.000 1.066 129 E HN 0.505 nan 8.360 nan 0.000 0.401 130 I N 2.622 123.262 120.570 0.117 0.000 2.363 130 I HA -0.020 4.150 4.170 0.000 0.000 0.292 130 I C 1.373 177.568 176.117 0.130 0.000 1.075 130 I CA 0.216 61.623 61.300 0.180 0.000 1.333 130 I CB 0.284 38.398 38.000 0.189 0.000 1.415 130 I HN 0.472 nan 8.210 nan 0.000 0.502 131 T N 2.572 117.216 114.554 0.150 0.000 3.044 131 T HA 0.256 4.606 4.350 0.000 0.000 0.260 131 T C -0.129 174.677 174.700 0.176 0.000 1.019 131 T CA -0.202 61.971 62.100 0.122 0.000 0.921 131 T CB 0.052 68.980 68.868 0.099 0.000 1.053 131 T HN 0.323 nan 8.240 nan 0.000 0.533 132 F N 0.921 120.874 119.950 0.005 0.000 2.615 132 F HA 0.675 5.203 4.527 0.000 0.000 0.312 132 F C -2.502 173.274 175.800 -0.040 0.000 1.119 132 F CA -1.689 56.286 58.000 -0.043 0.000 0.979 132 F CB 1.914 40.849 39.000 -0.108 0.000 1.266 132 F HN 0.051 nan 8.300 nan 0.000 0.444 133 L N 6.067 126.742 121.223 -0.913 0.000 2.505 133 L HA 0.638 4.979 4.340 0.000 0.000 0.266 133 L C -1.892 174.476 176.870 -0.838 0.000 0.954 133 L CA -0.301 54.142 54.840 -0.662 0.000 0.852 133 L CB 1.925 43.826 42.059 -0.264 0.000 1.282 133 L HN 0.730 nan 8.230 nan 0.000 0.403 134 K N 3.420 123.481 120.400 -0.565 0.000 2.525 134 K HA 0.422 4.742 4.320 0.000 0.000 0.254 134 K C -1.446 175.114 176.600 -0.067 0.000 0.934 134 K CA -0.695 55.429 56.287 -0.272 0.000 0.802 134 K CB 1.606 34.019 32.500 -0.145 0.000 1.295 134 K HN 0.706 nan 8.250 nan 0.000 0.433 135 N N 3.068 121.739 118.700 -0.049 0.000 2.422 135 N HA 0.044 4.784 4.740 0.000 0.000 0.264 135 N C -0.458 175.061 175.510 0.014 0.000 1.063 135 N CA 0.186 53.230 53.050 -0.010 0.000 0.959 135 N CB 1.192 39.663 38.487 -0.027 0.000 1.087 135 N HN 0.594 nan 8.380 nan 0.000 0.483 136 E N 2.390 122.611 120.200 0.036 0.000 2.465 136 E HA 0.177 4.528 4.350 0.000 0.000 0.195 136 E C 0.873 177.482 176.600 0.014 0.000 1.028 136 E CA -0.250 56.131 56.400 -0.030 0.000 0.899 136 E CB -0.074 29.475 29.700 -0.251 0.000 1.032 136 E HN 0.916 nan 8.360 nan 0.000 0.468 137 G N 0.479 109.312 108.800 0.055 0.000 2.782 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 137 G C -0.217 174.749 174.900 0.110 0.000 1.372 137 G CA -0.359 44.775 45.100 0.056 0.000 0.862 137 G HN 0.069 nan 8.290 nan 0.000 0.547 138 V N 1.257 121.206 119.914 0.057 0.000 2.481 138 V HA 0.514 4.634 4.120 0.000 0.000 0.286 138 V C 0.667 176.792 176.094 0.051 0.000 1.042 138 V CA 0.935 63.251 62.300 0.026 0.000 0.928 138 V CB 1.477 33.295 31.823 -0.008 0.000 0.986 138 V HN 1.041 nan 8.190 nan 0.000 0.462 139 D N 2.397 122.817 120.400 0.033 0.000 2.772 139 D HA -0.166 4.475 4.640 0.000 0.000 0.233 139 D C 0.212 176.565 176.300 0.089 0.000 1.143 139 D CA 0.643 54.667 54.000 0.041 0.000 0.700 139 D CB -0.775 40.030 40.800 0.008 0.000 1.076 139 D HN 0.672 nan 8.370 nan 0.000 0.430 140 N N 1.300 120.107 118.700 0.179 0.000 2.439 140 N HA 0.013 4.753 4.740 0.000 0.000 0.243 140 N C 0.915 176.456 175.510 0.053 0.000 1.088 140 N CA 0.064 53.154 53.050 0.066 0.000 0.940 140 N CB 0.665 39.128 38.487 -0.040 0.000 1.180 140 N HN -0.022 nan 8.380 nan 0.000 0.505 141 E N 1.889 122.104 120.200 0.026 0.000 2.502 141 E HA -0.030 4.320 4.350 0.000 0.000 0.194 141 E C 0.215 176.801 176.600 -0.023 0.000 1.062 141 E CA 0.436 56.852 56.400 0.027 0.000 0.867 141 E CB 0.422 30.140 29.700 0.030 0.000 0.888 141 E HN 0.632 nan 8.360 nan 0.000 0.510 142 E N 0.162 120.316 120.200 -0.076 0.000 2.447 142 E HA 0.015 4.365 4.350 0.000 0.000 0.195 142 E C 2.056 178.529 176.600 -0.212 0.000 1.028 142 E CA 0.058 56.394 56.400 -0.107 0.000 0.876 142 E CB 0.216 29.869 29.700 -0.078 0.000 0.885 142 E HN 0.061 nan 8.360 nan 0.000 0.500 143 V N 1.195 120.913 119.914 -0.326 0.000 2.261 143 V HA -0.122 3.998 4.120 0.000 0.000 0.246 143 V C 1.451 177.285 176.094 -0.433 0.000 1.047 143 V CA 1.270 63.250 62.300 -0.534 0.000 1.015 143 V CB -0.094 31.086 31.823 -1.071 0.000 0.642 143 V HN 0.173 nan 8.190 nan 0.000 0.446 144 I N 0.706 121.111 120.570 -0.274 0.000 2.537 144 I HA 0.250 4.420 4.170 0.000 0.000 0.276 144 I C 0.210 176.245 176.117 -0.137 0.000 1.063 144 I CA 0.150 61.324 61.300 -0.210 0.000 1.144 144 I CB 1.298 39.291 38.000 -0.012 0.000 1.252 144 I HN 0.236 nan 8.210 nan 0.000 0.480 145 S N 3.794 119.262 115.700 -0.386 0.000 2.847 145 S HA 0.283 4.754 4.470 0.000 0.000 0.254 145 S C -0.236 174.171 174.600 -0.321 0.000 1.039 145 S CA -0.355 57.734 58.200 -0.185 0.000 1.113 145 S CB 0.078 63.221 63.200 -0.095 0.000 1.092 145 S HN 0.566 nan 8.310 nan 0.000 0.620 146 Y N -1.491 118.321 120.300 -0.813 0.000 2.750 146 Y HA 0.867 5.417 4.550 0.000 0.000 0.335 146 Y C -0.346 174.528 175.900 -1.710 0.000 1.252 146 Y CA -1.795 55.623 58.100 -1.136 0.000 1.064 146 Y CB 0.350 38.542 38.460 -0.447 0.000 1.321 146 Y HN 0.117 nan 8.280 nan 0.000 0.451 147 A N 1.640 123.825 122.820 -1.058 0.000 2.366 147 A HA 0.658 4.978 4.320 0.000 0.000 0.249 147 A C -2.524 174.848 177.584 -0.355 0.000 1.084 147 A CA -1.536 49.922 52.037 -0.965 0.000 0.794 147 A CB -0.717 18.136 19.000 -0.245 0.000 1.034 147 A HN 0.544 nan 8.150 nan 0.000 0.491 148 P HA 0.331 nan 4.420 nan 0.000 0.269 148 P C -1.124 176.178 177.300 0.004 0.000 1.209 148 P CA 0.571 63.564 63.100 -0.179 0.000 0.776 148 P CB 0.171 31.672 31.700 -0.333 0.000 0.876 149 Y N -1.983 118.334 120.300 0.029 0.000 2.665 149 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 149 Y C 0.055 175.973 175.900 0.031 0.000 1.085 149 Y CA -1.909 56.197 58.100 0.010 0.000 1.096 149 Y CB 0.682 39.129 38.460 -0.020 0.000 1.301 149 Y HN 0.334 nan 8.280 nan 0.000 0.493 150 E N 1.583 121.899 120.200 0.194 0.000 2.493 150 E HA 0.397 4.748 4.350 0.000 0.000 0.255 150 E C 0.419 177.051 176.600 0.054 0.000 0.999 150 E CA 1.227 57.682 56.400 0.092 0.000 0.934 150 E CB -0.303 29.462 29.700 0.109 0.000 0.940 150 E HN 1.184 nan 8.360 nan 0.000 0.473 154 D N 2.297 122.568 120.400 -0.214 0.000 2.117 154 D HA -0.033 4.607 4.640 0.000 0.000 0.197 154 D C 1.525 177.748 176.300 -0.130 0.000 0.987 154 D CA 1.537 55.455 54.000 -0.137 0.000 0.829 154 D CB -0.258 40.495 40.800 -0.079 0.000 0.961 154 D HN 0.462 nan 8.370 nan 0.000 0.460 155 D N 0.180 120.509 120.400 -0.118 0.000 2.144 155 D HA -0.072 4.568 4.640 0.000 0.000 0.199 155 D C 2.289 178.518 176.300 -0.118 0.000 0.984 155 D CA 0.342 54.305 54.000 -0.063 0.000 0.834 155 D CB -0.171 40.652 40.800 0.037 0.000 0.955 155 D HN 0.292 nan 8.370 nan 0.000 0.465 156 I N 0.676 121.104 120.570 -0.236 0.000 2.202 156 I HA -0.214 3.956 4.170 0.000 0.000 0.242 156 I C 2.500 178.307 176.117 -0.517 0.000 1.091 156 I CA 0.943 62.016 61.300 -0.378 0.000 1.368 156 I CB -0.107 37.563 38.000 -0.550 0.000 1.058 156 I HN -0.119 nan 8.210 nan 0.000 0.410 157 R N 0.737 120.943 120.500 -0.489 0.000 2.105 157 R HA -0.137 4.203 4.340 0.000 0.000 0.239 157 R C 2.256 178.532 176.300 -0.040 0.000 1.135 157 R CA 1.527 57.468 56.100 -0.265 0.000 0.967 157 R CB -0.431 29.790 30.300 -0.132 0.000 0.861 157 R HN 0.371 nan 8.270 nan 0.000 0.442 158 A N 0.040 122.823 122.820 -0.061 0.000 2.167 158 A HA 0.146 4.466 4.320 0.000 0.000 0.214 158 A C 1.462 179.055 177.584 0.014 0.000 1.151 158 A CA 0.829 52.862 52.037 -0.007 0.000 0.735 158 A CB -0.171 18.821 19.000 -0.014 0.000 0.802 158 A HN 0.460 nan 8.150 nan 0.000 0.467 159 G N 0.244 109.049 108.800 0.007 0.000 2.198 159 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 159 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 159 G C 0.747 175.661 174.900 0.024 0.000 1.025 159 G CA 0.695 45.818 45.100 0.037 0.000 0.769 159 G HN 0.977 nan 8.290 nan 0.000 0.507 160 R N -0.933 119.575 120.500 0.013 0.000 2.317 160 R HA 0.525 4.865 4.340 0.000 0.000 0.208 160 R C 1.122 177.439 176.300 0.028 0.000 0.914 160 R CA -0.260 55.851 56.100 0.019 0.000 1.060 160 R CB 0.180 30.490 30.300 0.017 0.000 1.015 160 R HN 0.414 nan 8.270 nan 0.000 0.498 161 L N 0.000 121.244 121.223 0.035 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.873 54.840 0.055 0.000 0.813 161 L CB 0.000 42.111 42.059 0.086 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502