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 2jb7_1_C DATA FIRST_RESID 6 DATA SEQUENCE IKFELIDVPI PQGTNVIIGQ AHFIKTVEDL YEALVTSVPG VKFGIAFCEA DATA SEQUENCE SGKRLVRHEA NDEELRNLAI DLCKKIAAGH VFVIYIRNAW PINVLNAIKN DATA SEQUENCE VPEVVRIFAA TANPLKVIVA EVEPERRGVV GVVDGHSPLG VETEKDREER DATA SEQUENCE KKFLREVVKY KL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.876 176.117 -0.402 0.000 1.063 6 I CA 0.000 61.124 61.300 -0.294 0.000 1.566 6 I CB 0.000 37.794 38.000 -0.343 0.000 1.214 7 K N 6.152 126.309 120.400 -0.406 0.000 2.156 7 K HA 0.833 5.153 4.320 -0.000 0.000 0.254 7 K C -1.618 174.691 176.600 -0.486 0.000 0.950 7 K CA -0.207 55.879 56.287 -0.336 0.000 0.849 7 K CB 1.408 33.817 32.500 -0.152 0.000 1.100 7 K HN 0.368 nan 8.250 nan 0.000 0.434 8 F N 0.633 120.570 119.950 -0.022 0.000 2.480 8 F HA 0.531 5.058 4.527 0.000 0.000 0.329 8 F C 0.661 176.444 175.800 -0.029 0.000 1.091 8 F CA -0.682 57.300 58.000 -0.029 0.000 0.972 8 F CB 2.411 41.394 39.000 -0.029 0.000 1.150 8 F HN 0.713 nan 8.300 nan 0.000 0.467 9 E N 2.755 123.042 120.200 0.144 0.000 2.288 9 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 9 E C -1.788 174.841 176.600 0.048 0.000 0.885 9 E CA -0.746 55.693 56.400 0.066 0.000 0.767 9 E CB 1.831 31.545 29.700 0.023 0.000 1.220 9 E HN 0.605 nan 8.360 nan 0.000 0.427 10 L N 4.444 125.681 121.223 0.024 0.000 2.296 10 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 10 L C -0.762 176.106 176.870 -0.003 0.000 1.023 10 L CA -0.841 54.000 54.840 0.002 0.000 0.812 10 L CB 1.166 43.222 42.059 -0.006 0.000 1.223 10 L HN 0.495 nan 8.230 nan 0.000 0.421 11 I N 2.320 122.883 120.570 -0.012 0.000 2.355 11 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 11 I C -0.048 176.067 176.117 -0.003 0.000 0.999 11 I CA -0.204 61.093 61.300 -0.006 0.000 1.163 11 I CB 1.453 39.447 38.000 -0.010 0.000 1.316 11 I HN 0.451 nan 8.210 nan 0.000 0.454 12 D N 5.298 125.703 120.400 0.007 0.000 2.350 12 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 12 D C -0.822 175.499 176.300 0.035 0.000 1.119 12 D CA 0.053 54.062 54.000 0.016 0.000 0.886 12 D CB 1.070 41.881 40.800 0.019 0.000 1.195 12 D HN 0.199 nan 8.370 nan 0.000 0.437 13 V N 5.982 125.923 119.914 0.044 0.000 2.328 13 V HA 0.366 4.486 4.120 -0.000 0.000 0.278 13 V C -1.976 174.188 176.094 0.116 0.000 1.021 13 V CA -1.569 60.781 62.300 0.082 0.000 0.838 13 V CB 1.124 32.979 31.823 0.054 0.000 0.999 13 V HN 0.610 nan 8.190 nan 0.000 0.447 14 P HA 0.409 nan 4.420 nan 0.000 0.276 14 P C -0.668 176.772 177.300 0.232 0.000 1.230 14 P CA 0.022 63.205 63.100 0.137 0.000 0.776 14 P CB 0.727 32.476 31.700 0.082 0.000 0.888 15 I N 4.418 125.096 120.570 0.180 0.000 2.521 15 I HA 0.255 4.425 4.170 -0.000 0.000 0.277 15 I C -2.275 173.925 176.117 0.139 0.000 1.054 15 I CA -2.262 59.175 61.300 0.228 0.000 1.117 15 I CB 1.578 39.688 38.000 0.184 0.000 1.217 15 I HN 0.106 nan 8.210 nan 0.000 0.469 16 P HA 0.180 nan 4.420 nan 0.000 0.269 16 P C 0.052 177.392 177.300 0.065 0.000 1.215 16 P CA -0.081 63.051 63.100 0.054 0.000 0.780 16 P CB 0.484 32.190 31.700 0.009 0.000 0.898 17 Q N 1.125 120.953 119.800 0.048 0.000 2.286 17 Q HA 0.378 4.718 4.340 -0.000 0.000 0.290 17 Q C 1.352 177.374 176.000 0.036 0.000 1.049 17 Q CA 0.436 56.269 55.803 0.049 0.000 0.923 17 Q CB -1.024 27.737 28.738 0.038 0.000 1.183 17 Q HN 1.001 nan 8.270 nan 0.000 0.383 18 G N 0.839 109.660 108.800 0.035 0.000 2.175 18 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.244 18 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.244 18 G C 0.616 175.501 174.900 -0.025 0.000 0.982 18 G CA 0.912 46.005 45.100 -0.012 0.000 0.641 18 G HN 2.076 nan 8.290 nan 0.000 0.527 19 T N -1.646 112.933 114.554 0.042 0.000 2.940 19 T HA 0.723 5.072 4.350 -0.000 0.000 0.288 19 T C -0.425 174.344 174.700 0.116 0.000 1.033 19 T CA -0.328 61.825 62.100 0.089 0.000 1.033 19 T CB 2.380 71.362 68.868 0.189 0.000 1.079 19 T HN 0.237 nan 8.240 nan 0.000 0.496 20 N N -0.454 118.317 118.700 0.118 0.000 2.265 20 N HA 0.670 5.410 4.740 -0.000 0.000 0.300 20 N C -1.625 173.900 175.510 0.026 0.000 1.148 20 N CA -0.748 52.366 53.050 0.106 0.000 0.772 20 N CB 2.355 40.923 38.487 0.135 0.000 1.434 20 N HN 0.629 nan 8.380 nan 0.000 0.481 21 V N 1.815 121.680 119.914 -0.082 0.000 2.715 21 V HA 0.639 4.758 4.120 -0.000 0.000 0.310 21 V C -1.193 174.830 176.094 -0.117 0.000 1.054 21 V CA -0.558 61.562 62.300 -0.299 0.000 0.928 21 V CB 1.211 32.710 31.823 -0.541 0.000 1.007 21 V HN 0.554 nan 8.190 nan 0.000 0.437 22 I N 6.705 127.218 120.570 -0.095 0.000 2.499 22 I HA 0.529 4.699 4.170 -0.000 0.000 0.288 22 I C -0.905 175.197 176.117 -0.024 0.000 1.048 22 I CA -0.326 60.974 61.300 0.001 0.000 1.062 22 I CB 1.951 40.005 38.000 0.090 0.000 1.238 22 I HN 0.410 nan 8.210 nan 0.000 0.426 23 I N 4.993 125.520 120.570 -0.071 0.000 2.498 23 I HA 0.781 4.950 4.170 -0.000 0.000 0.290 23 I C 0.245 176.202 176.117 -0.265 0.000 1.032 23 I CA -0.297 60.910 61.300 -0.154 0.000 1.073 23 I CB 2.061 40.047 38.000 -0.022 0.000 1.251 23 I HN 0.716 nan 8.210 nan 0.000 0.426 24 G N 4.242 112.528 108.800 -0.857 0.000 2.706 24 G HA2 0.510 4.470 3.960 -0.000 0.000 0.307 24 G HA3 0.510 4.470 3.960 -0.000 0.000 0.307 24 G C -2.092 172.395 174.900 -0.687 0.000 1.307 24 G CA -0.377 44.159 45.100 -0.940 0.000 0.790 24 G HN 0.494 nan 8.290 nan 0.000 0.503 25 Q N -0.938 118.691 119.800 -0.286 0.000 2.372 25 Q HA 0.701 5.041 4.340 -0.000 0.000 0.273 25 Q C -0.534 175.716 176.000 0.416 0.000 1.078 25 Q CA -0.594 55.328 55.803 0.199 0.000 0.806 25 Q CB 2.180 31.029 28.738 0.185 0.000 1.332 25 Q HN 1.020 nan 8.270 nan 0.000 0.435 26 A N 2.065 125.197 122.820 0.520 0.000 3.502 26 A HA 0.826 5.146 4.320 -0.000 0.000 0.264 26 A C -1.695 176.038 177.584 0.248 0.000 1.099 26 A CA -0.258 51.989 52.037 0.350 0.000 0.690 26 A CB 1.444 20.529 19.000 0.143 0.000 1.449 26 A HN 0.939 nan 8.150 nan 0.000 0.700 27 H N -2.070 116.900 119.070 -0.166 0.000 3.060 27 H HA 0.537 5.093 4.556 -0.000 0.000 0.330 27 H C -1.001 174.282 175.328 -0.075 0.000 1.305 27 H CA -0.372 55.386 56.048 -0.484 0.000 1.209 27 H CB 0.288 29.908 29.762 -0.237 0.000 1.913 27 H HN 2.077 nan 8.280 nan 0.000 0.534 28 F N 1.563 121.361 119.950 -0.253 0.000 2.164 28 F HA -0.205 4.322 4.527 -0.000 0.000 0.455 28 F C 0.439 176.162 175.800 -0.129 0.000 1.290 28 F CA 0.134 58.025 58.000 -0.182 0.000 1.431 28 F CB -0.659 38.073 39.000 -0.446 0.000 3.308 28 F HN 0.774 nan 8.300 nan 0.000 0.575 29 I N 3.941 124.202 120.570 -0.515 0.000 2.423 29 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 29 I C 2.280 178.033 176.117 -0.606 0.000 1.151 29 I CA 2.150 63.211 61.300 -0.399 0.000 1.421 29 I CB -0.307 37.510 38.000 -0.304 0.000 1.079 29 I HN 0.624 nan 8.210 nan 0.000 0.431 30 K N -0.173 119.635 120.400 -0.986 0.000 2.442 30 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 30 K C 1.766 178.106 176.600 -0.434 0.000 1.042 30 K CA 1.367 57.305 56.287 -0.582 0.000 0.958 30 K CB -0.037 32.188 32.500 -0.459 0.000 0.766 30 K HN 0.323 nan 8.250 nan 0.000 0.474 31 T N 0.317 114.528 114.554 -0.572 0.000 2.624 31 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 31 T C 1.640 176.046 174.700 -0.489 0.000 1.050 31 T CA 1.794 63.505 62.100 -0.649 0.000 1.163 31 T CB -0.418 67.705 68.868 -1.243 0.000 0.861 31 T HN 0.162 nan 8.240 nan 0.000 0.443 32 V N 1.023 120.697 119.914 -0.399 0.000 2.427 32 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 32 V C 2.400 178.434 176.094 -0.099 0.000 1.051 32 V CA 1.880 64.077 62.300 -0.172 0.000 1.048 32 V CB -0.403 31.400 31.823 -0.033 0.000 0.666 32 V HN 0.538 nan 8.190 nan 0.000 0.456 33 E N -0.542 119.576 120.200 -0.135 0.000 2.072 33 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 33 E C 1.916 178.494 176.600 -0.036 0.000 0.985 33 E CA 1.497 57.850 56.400 -0.078 0.000 0.801 33 E CB -0.177 29.452 29.700 -0.118 0.000 0.750 33 E HN 0.628 nan 8.360 nan 0.000 0.452 34 D N 0.773 121.101 120.400 -0.119 0.000 2.144 34 D HA -0.091 4.548 4.640 -0.000 0.000 0.200 34 D C 2.080 178.298 176.300 -0.136 0.000 0.978 34 D CA 0.651 54.582 54.000 -0.116 0.000 0.833 34 D CB -0.117 40.592 40.800 -0.152 0.000 0.961 34 D HN 0.130 nan 8.370 nan 0.000 0.470 35 L N -0.263 120.846 121.223 -0.191 0.000 2.093 35 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 35 L C 2.399 179.151 176.870 -0.196 0.000 1.085 35 L CA 0.845 55.547 54.840 -0.230 0.000 0.755 35 L CB -0.468 41.410 42.059 -0.303 0.000 0.904 35 L HN 0.067 nan 8.230 nan 0.000 0.435 36 Y N 1.284 121.467 120.300 -0.195 0.000 2.081 36 Y HA -0.333 4.216 4.550 -0.000 0.000 0.280 36 Y C 2.492 178.266 175.900 -0.211 0.000 1.163 36 Y CA 2.052 60.048 58.100 -0.174 0.000 1.135 36 Y CB -0.110 38.357 38.460 0.011 0.000 0.970 36 Y HN 0.182 nan 8.280 nan 0.000 0.498 37 E N -0.022 120.186 120.200 0.014 0.000 2.106 37 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 37 E C 2.385 178.874 176.600 -0.185 0.000 0.984 37 E CA 0.796 57.163 56.400 -0.054 0.000 0.806 37 E CB -0.346 29.376 29.700 0.036 0.000 0.750 37 E HN 0.608 nan 8.360 nan 0.000 0.458 38 A N 1.285 123.989 122.820 -0.193 0.000 1.908 38 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 38 A C 2.177 179.610 177.584 -0.253 0.000 1.181 38 A CA 1.191 53.113 52.037 -0.192 0.000 0.627 38 A CB -0.574 18.317 19.000 -0.181 0.000 0.818 38 A HN 0.118 nan 8.150 nan 0.000 0.445 39 L N -1.367 119.609 121.223 -0.412 0.000 2.023 39 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 39 L C 2.489 179.101 176.870 -0.430 0.000 1.073 39 L CA 1.083 55.621 54.840 -0.503 0.000 0.745 39 L CB -0.685 40.809 42.059 -0.942 0.000 0.900 39 L HN 0.274 nan 8.230 nan 0.000 0.435 40 V N 0.194 119.786 119.914 -0.537 0.000 2.594 40 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 40 V C 2.440 178.442 176.094 -0.153 0.000 1.069 40 V CA 2.311 64.433 62.300 -0.296 0.000 1.082 40 V CB -0.367 31.214 31.823 -0.403 0.000 0.680 40 V HN 0.730 nan 8.190 nan 0.000 0.469 41 T N -4.415 110.047 114.554 -0.154 0.000 3.107 41 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 41 T C 1.645 176.303 174.700 -0.071 0.000 1.096 41 T CA 0.924 62.974 62.100 -0.084 0.000 1.012 41 T CB 0.373 69.201 68.868 -0.066 0.000 0.977 41 T HN 0.367 nan 8.240 nan 0.000 0.527 42 S N 0.353 115.999 115.700 -0.090 0.000 2.427 42 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 42 S C 0.406 174.984 174.600 -0.036 0.000 1.047 42 S CA -0.069 58.093 58.200 -0.063 0.000 0.953 42 S CB 0.324 63.477 63.200 -0.078 0.000 0.824 42 S HN 0.405 nan 8.310 nan 0.000 0.502 43 V N 3.216 123.109 119.914 -0.036 0.000 2.524 43 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 43 V C -2.891 173.202 176.094 -0.001 0.000 1.035 43 V CA -2.083 60.212 62.300 -0.008 0.000 0.867 43 V CB 1.667 33.490 31.823 -0.000 0.000 1.004 43 V HN 0.066 nan 8.190 nan 0.000 0.426 44 P HA 0.289 nan 4.420 nan 0.000 0.267 44 P C 0.985 178.295 177.300 0.017 0.000 1.205 44 P CA 1.204 64.311 63.100 0.011 0.000 0.765 44 P CB 0.746 32.453 31.700 0.011 0.000 0.828 45 G N 1.634 110.448 108.800 0.024 0.000 2.162 45 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.260 45 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.260 45 G C 0.278 175.197 174.900 0.030 0.000 0.976 45 G CA -0.007 45.106 45.100 0.022 0.000 0.655 45 G HN 0.674 nan 8.290 nan 0.000 0.533 46 V N 0.680 120.626 119.914 0.053 0.000 2.788 46 V HA 0.447 4.567 4.120 -0.000 0.000 0.307 46 V C 0.250 176.438 176.094 0.157 0.000 1.069 46 V CA 0.163 62.519 62.300 0.093 0.000 1.173 46 V CB 0.933 32.813 31.823 0.095 0.000 0.925 46 V HN 0.236 nan 8.190 nan 0.000 0.492 47 K N 7.217 127.693 120.400 0.127 0.000 2.244 47 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 47 K C -0.834 175.866 176.600 0.167 0.000 0.951 47 K CA -0.120 56.197 56.287 0.050 0.000 0.826 47 K CB 1.771 34.262 32.500 -0.015 0.000 1.108 47 K HN 0.688 nan 8.250 nan 0.000 0.433 48 F N -2.018 117.947 119.950 0.024 0.000 2.686 48 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 48 F C -0.439 175.418 175.800 0.096 0.000 1.128 48 F CA -1.312 56.724 58.000 0.060 0.000 0.946 48 F CB 1.535 40.555 39.000 0.034 0.000 1.336 48 F HN 0.406 nan 8.300 nan 0.000 0.457 49 G N 1.500 110.510 108.800 0.350 0.000 2.617 49 G HA2 0.706 4.666 3.960 -0.000 0.000 0.306 49 G HA3 0.706 4.666 3.960 -0.000 0.000 0.306 49 G C -1.927 173.219 174.900 0.409 0.000 1.360 49 G CA -0.946 44.338 45.100 0.306 0.000 0.983 49 G HN 0.752 nan 8.290 nan 0.000 0.496 50 I N 1.189 122.001 120.570 0.403 0.000 2.509 50 I HA 0.699 4.869 4.170 -0.000 0.000 0.293 50 I C 0.170 176.491 176.117 0.340 0.000 1.020 50 I CA -0.790 60.721 61.300 0.351 0.000 1.088 50 I CB 2.411 40.587 38.000 0.294 0.000 1.267 50 I HN 0.625 nan 8.210 nan 0.000 0.430 51 A N 5.493 128.522 122.820 0.348 0.000 2.449 51 A HA 0.849 5.169 4.320 -0.000 0.000 0.302 51 A C -1.667 176.176 177.584 0.432 0.000 1.048 51 A CA -0.417 51.830 52.037 0.350 0.000 0.708 51 A CB 1.539 20.695 19.000 0.261 0.000 1.274 51 A HN 0.561 nan 8.150 nan 0.000 0.410 52 F N 1.712 121.796 119.950 0.223 0.000 2.561 52 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 52 F C -0.772 175.146 175.800 0.197 0.000 1.126 52 F CA -1.167 56.972 58.000 0.232 0.000 0.918 52 F CB 1.558 40.661 39.000 0.172 0.000 1.199 52 F HN 0.543 nan 8.300 nan 0.000 0.444 53 C N 5.799 124.798 119.300 -0.501 0.000 2.218 53 C HA 0.225 4.684 4.460 -0.000 0.000 0.353 53 C C 0.493 175.034 174.990 -0.748 0.000 1.070 53 C CA -0.606 58.142 59.018 -0.449 0.000 1.497 53 C CB -1.483 26.143 27.740 -0.189 0.000 1.951 53 C HN 0.813 nan 8.230 nan 0.000 0.493 54 E N 1.917 121.795 120.200 -0.537 0.000 2.465 54 E HA 0.177 4.527 4.350 -0.000 0.000 0.260 54 E C 0.710 177.207 176.600 -0.172 0.000 0.980 54 E CA 0.112 56.376 56.400 -0.226 0.000 0.927 54 E CB 0.545 30.232 29.700 -0.021 0.000 0.934 54 E HN 0.798 nan 8.360 nan 0.000 0.459 55 A N 3.788 126.494 122.820 -0.190 0.000 2.431 55 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 55 A C 0.026 177.524 177.584 -0.144 0.000 1.230 55 A CA 0.348 52.227 52.037 -0.263 0.000 0.928 55 A CB 0.240 18.897 19.000 -0.571 0.000 1.006 55 A HN 0.572 nan 8.150 nan 0.000 0.520 56 S N -3.265 112.404 115.700 -0.052 0.000 2.794 56 S HA 0.770 5.239 4.470 -0.000 0.000 0.299 56 S C 0.780 175.393 174.600 0.021 0.000 1.179 56 S CA 0.181 58.379 58.200 -0.005 0.000 0.838 56 S CB 0.777 63.996 63.200 0.031 0.000 1.206 56 S HN 1.933 nan 8.310 nan 0.000 0.523 57 G N 1.729 110.545 108.800 0.028 0.000 2.591 57 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.298 57 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.298 57 G C 0.505 175.417 174.900 0.019 0.000 1.195 57 G CA 0.651 45.770 45.100 0.031 0.000 0.989 57 G HN 0.892 nan 8.290 nan 0.000 0.551 58 K N 1.163 121.576 120.400 0.022 0.000 2.365 58 K HA 0.116 4.436 4.320 -0.000 0.000 0.199 58 K C 1.129 177.734 176.600 0.007 0.000 1.045 58 K CA 0.721 57.017 56.287 0.015 0.000 0.962 58 K CB -0.055 32.456 32.500 0.019 0.000 0.759 58 K HN 0.519 nan 8.250 nan 0.000 0.469 59 R N 0.612 121.112 120.500 0.001 0.000 3.422 59 R HA -0.166 4.174 4.340 -0.000 0.000 0.267 59 R C -0.920 175.371 176.300 -0.014 0.000 1.074 59 R CA 0.225 56.313 56.100 -0.020 0.000 0.718 59 R CB -2.263 28.021 30.300 -0.027 0.000 1.157 59 R HN 0.168 nan 8.270 nan 0.000 0.440 60 L N 0.237 121.462 121.223 0.002 0.000 2.325 60 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 60 L C 0.810 177.698 176.870 0.030 0.000 1.054 60 L CA -1.096 53.758 54.840 0.024 0.000 0.804 60 L CB 1.630 43.713 42.059 0.041 0.000 1.200 60 L HN -0.158 nan 8.230 nan 0.000 0.436 61 V N 4.131 124.079 119.914 0.056 0.000 2.485 61 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 61 V C 0.346 176.567 176.094 0.211 0.000 1.022 61 V CA -0.280 62.080 62.300 0.100 0.000 1.067 61 V CB 0.098 31.979 31.823 0.096 0.000 0.967 61 V HN 0.591 nan 8.190 nan 0.000 0.479 62 R N 5.136 125.770 120.500 0.224 0.000 2.407 62 R HA 0.550 4.890 4.340 -0.000 0.000 0.303 62 R C -0.224 176.249 176.300 0.288 0.000 0.981 62 R CA -0.414 55.814 56.100 0.214 0.000 0.905 62 R CB 1.446 31.880 30.300 0.222 0.000 1.099 62 R HN 0.994 nan 8.270 nan 0.000 0.459 63 H N -0.617 118.524 119.070 0.119 0.000 2.996 63 H HA 0.549 5.105 4.556 -0.000 0.000 0.368 63 H C -1.077 174.315 175.328 0.107 0.000 1.185 63 H CA -0.814 55.312 56.048 0.131 0.000 1.160 63 H CB 2.323 32.156 29.762 0.118 0.000 1.820 63 H HN 0.343 nan 8.280 nan 0.000 0.547 64 E N 0.873 121.225 120.200 0.255 0.000 2.340 64 E HA 0.730 5.080 4.350 -0.000 0.000 0.273 64 E C -1.117 175.684 176.600 0.335 0.000 0.891 64 E CA -0.942 55.598 56.400 0.233 0.000 0.757 64 E CB 3.119 32.971 29.700 0.254 0.000 1.231 64 E HN 0.879 nan 8.360 nan 0.000 0.439 65 A N 1.803 124.752 122.820 0.216 0.000 2.597 65 A HA 0.445 4.765 4.320 -0.000 0.000 0.292 65 A C -0.676 176.764 177.584 -0.241 0.000 1.057 65 A CA -0.718 51.298 52.037 -0.035 0.000 0.674 65 A CB 0.959 19.969 19.000 0.018 0.000 1.278 65 A HN 0.623 nan 8.150 nan 0.000 0.416 66 N N 0.497 118.814 118.700 -0.638 0.000 2.200 66 N HA 0.165 4.905 4.740 -0.000 0.000 0.224 66 N C -0.881 174.469 175.510 -0.266 0.000 1.179 66 N CA 0.175 52.994 53.050 -0.386 0.000 0.877 66 N CB 1.057 39.292 38.487 -0.420 0.000 1.072 66 N HN 0.542 nan 8.380 nan 0.000 0.519 67 D N 0.408 120.666 120.400 -0.238 0.000 2.736 67 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 67 D C 0.035 176.283 176.300 -0.086 0.000 1.304 67 D CA -0.146 53.773 54.000 -0.134 0.000 0.934 67 D CB 1.866 42.595 40.800 -0.119 0.000 1.382 67 D HN -0.151 nan 8.370 nan 0.000 0.571 68 E N 2.221 122.384 120.200 -0.062 0.000 2.152 68 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 68 E C 1.328 177.894 176.600 -0.058 0.000 0.983 68 E CA 0.623 56.995 56.400 -0.047 0.000 0.818 68 E CB 0.257 29.935 29.700 -0.036 0.000 0.758 68 E HN 0.711 nan 8.360 nan 0.000 0.467 69 E N 0.868 121.028 120.200 -0.066 0.000 2.058 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 69 E C 2.194 178.723 176.600 -0.118 0.000 0.997 69 E CA 0.883 57.232 56.400 -0.086 0.000 0.801 69 E CB -0.018 29.634 29.700 -0.081 0.000 0.746 69 E HN 0.185 nan 8.360 nan 0.000 0.450 70 L N 0.266 121.434 121.223 -0.091 0.000 2.109 70 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 70 L C 2.943 179.802 176.870 -0.020 0.000 1.086 70 L CA 0.820 55.613 54.840 -0.078 0.000 0.760 70 L CB -0.530 41.547 42.059 0.031 0.000 0.910 70 L HN 0.151 nan 8.230 nan 0.000 0.437 71 R N 1.170 121.667 120.500 -0.006 0.000 2.094 71 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 71 R C 1.874 178.154 176.300 -0.034 0.000 1.137 71 R CA 2.439 58.552 56.100 0.023 0.000 0.943 71 R CB -0.324 29.986 30.300 0.016 0.000 0.850 71 R HN 0.489 nan 8.270 nan 0.000 0.433 72 N N -0.015 118.638 118.700 -0.079 0.000 2.270 72 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 72 N C 1.881 177.331 175.510 -0.100 0.000 1.016 72 N CA 0.696 53.688 53.050 -0.098 0.000 0.870 72 N CB 0.009 38.441 38.487 -0.091 0.000 0.979 72 N HN 0.175 nan 8.380 nan 0.000 0.431 73 L N 0.716 121.833 121.223 -0.178 0.000 2.046 73 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 73 L C 2.520 179.369 176.870 -0.035 0.000 1.077 73 L CA 1.029 55.693 54.840 -0.293 0.000 0.747 73 L CB -0.432 41.108 42.059 -0.864 0.000 0.896 73 L HN 0.238 nan 8.230 nan 0.000 0.432 74 A N 0.027 122.912 122.820 0.108 0.000 1.898 74 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 74 A C 2.198 179.889 177.584 0.180 0.000 1.181 74 A CA 1.267 53.498 52.037 0.323 0.000 0.620 74 A CB -0.579 18.630 19.000 0.347 0.000 0.819 74 A HN 0.322 nan 8.150 nan 0.000 0.442 75 I N 0.082 120.694 120.570 0.070 0.000 2.163 75 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 75 I C 1.962 178.094 176.117 0.026 0.000 1.085 75 I CA 1.589 62.897 61.300 0.013 0.000 1.347 75 I CB -0.513 37.417 38.000 -0.116 0.000 1.044 75 I HN 0.254 nan 8.210 nan 0.000 0.408 76 D N 0.657 121.066 120.400 0.014 0.000 2.116 76 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 76 D C 1.987 178.318 176.300 0.051 0.000 0.998 76 D CA 1.321 55.332 54.000 0.018 0.000 0.836 76 D CB -0.390 40.412 40.800 0.002 0.000 0.951 76 D HN 0.175 nan 8.370 nan 0.000 0.449 77 L N 0.374 121.657 121.223 0.101 0.000 2.093 77 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 77 L C 2.242 179.160 176.870 0.080 0.000 1.085 77 L CA 1.294 56.202 54.840 0.113 0.000 0.755 77 L CB -0.562 41.613 42.059 0.194 0.000 0.904 77 L HN 0.058 nan 8.230 nan 0.000 0.435 78 C N -0.163 119.192 119.300 0.092 0.000 2.413 78 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 78 C C 2.724 177.736 174.990 0.037 0.000 1.248 78 C CA 1.071 60.132 59.018 0.071 0.000 1.742 78 C CB -0.799 26.997 27.740 0.092 0.000 2.017 78 C HN 0.502 nan 8.230 nan 0.000 0.481 79 K N 0.431 120.849 120.400 0.031 0.000 2.097 79 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 79 K C 2.129 178.734 176.600 0.009 0.000 1.050 79 K CA 1.137 57.432 56.287 0.013 0.000 0.938 79 K CB -0.118 32.387 32.500 0.008 0.000 0.718 79 K HN 0.544 nan 8.250 nan 0.000 0.442 80 K N 0.658 121.068 120.400 0.016 0.000 2.031 80 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 80 K C 2.160 178.760 176.600 0.001 0.000 1.049 80 K CA 0.994 57.287 56.287 0.010 0.000 0.939 80 K CB -0.076 32.434 32.500 0.018 0.000 0.717 80 K HN 0.096 nan 8.250 nan 0.000 0.438 81 I N 1.040 121.612 120.570 0.002 0.000 2.179 81 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 81 I C 1.019 177.125 176.117 -0.018 0.000 1.088 81 I CA 0.910 62.201 61.300 -0.016 0.000 1.357 81 I CB -0.383 37.604 38.000 -0.021 0.000 1.051 81 I HN 0.200 nan 8.210 nan 0.000 0.409 82 A N 0.904 123.718 122.820 -0.011 0.000 2.791 82 A HA -0.069 4.251 4.320 -0.000 0.000 0.292 82 A C 0.383 177.951 177.584 -0.026 0.000 1.487 82 A CA 0.614 52.640 52.037 -0.018 0.000 0.760 82 A CB -2.043 16.946 19.000 -0.018 0.000 1.031 82 A HN 0.602 nan 8.150 nan 0.000 0.503 83 A N 0.028 122.835 122.820 -0.022 0.000 2.331 83 A HA 0.766 5.086 4.320 -0.000 0.000 0.320 83 A C 0.781 178.357 177.584 -0.014 0.000 1.138 83 A CA 0.272 52.298 52.037 -0.018 0.000 0.790 83 A CB 0.695 19.686 19.000 -0.015 0.000 1.206 83 A HN 2.135 nan 8.150 nan 0.000 0.470 84 G N 0.399 109.175 108.800 -0.040 0.000 2.353 84 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 84 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 84 G C 0.385 175.303 174.900 0.030 0.000 1.295 84 G CA 0.876 45.917 45.100 -0.100 0.000 0.884 84 G HN 1.233 nan 8.290 nan 0.000 0.537 85 H N -1.533 117.506 119.070 -0.051 0.000 3.211 85 H HA -0.210 4.346 4.556 -0.000 0.000 0.240 85 H C 0.555 176.063 175.328 0.300 0.000 1.148 85 H CA 0.129 56.243 56.048 0.110 0.000 1.160 85 H CB -1.374 28.560 29.762 0.286 0.000 1.232 85 H HN 0.391 nan 8.280 nan 0.000 0.321 86 V N 2.046 122.125 119.914 0.275 0.000 2.637 86 V HA 0.165 4.285 4.120 -0.000 0.000 0.296 86 V C 0.450 176.769 176.094 0.376 0.000 1.046 86 V CA 0.628 63.087 62.300 0.265 0.000 1.066 86 V CB 0.177 32.081 31.823 0.135 0.000 0.968 86 V HN 0.304 nan 8.190 nan 0.000 0.483 87 F N 3.720 123.880 119.950 0.350 0.000 2.538 87 F HA 0.922 5.449 4.527 0.000 0.000 0.325 87 F C -0.747 175.181 175.800 0.214 0.000 1.066 87 F CA -1.188 57.006 58.000 0.322 0.000 0.946 87 F CB 1.650 40.844 39.000 0.323 0.000 1.199 87 F HN 0.170 nan 8.300 nan 0.000 0.473 88 V N 3.740 123.883 119.914 0.381 0.000 2.709 88 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 88 V C -0.449 175.839 176.094 0.324 0.000 1.062 88 V CA -0.782 61.656 62.300 0.231 0.000 0.901 88 V CB 1.912 33.840 31.823 0.176 0.000 1.003 88 V HN 0.770 nan 8.190 nan 0.000 0.425 89 I N 4.242 124.947 120.570 0.225 0.000 2.466 89 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 89 I C -1.361 174.807 176.117 0.084 0.000 1.026 89 I CA -0.572 60.859 61.300 0.218 0.000 1.078 89 I CB 1.889 40.010 38.000 0.203 0.000 1.249 89 I HN 0.499 nan 8.210 nan 0.000 0.429 90 Y N 6.500 126.899 120.300 0.165 0.000 2.360 90 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 90 Y C 0.173 176.158 175.900 0.142 0.000 1.039 90 Y CA -0.776 57.401 58.100 0.128 0.000 1.109 90 Y CB 1.823 40.343 38.460 0.099 0.000 1.201 90 Y HN 0.373 nan 8.280 nan 0.000 0.458 91 I N 0.376 121.092 120.570 0.243 0.000 2.730 91 I HA 0.784 4.954 4.170 -0.000 0.000 0.298 91 I C -1.133 175.038 176.117 0.090 0.000 1.089 91 I CA -1.135 60.268 61.300 0.171 0.000 1.041 91 I CB 2.581 40.645 38.000 0.107 0.000 1.235 91 I HN 0.494 nan 8.210 nan 0.000 0.423 92 R N 2.902 123.433 120.500 0.052 0.000 2.807 92 R HA 0.506 4.846 4.340 -0.000 0.000 0.276 92 R C -0.319 175.941 176.300 -0.068 0.000 0.979 92 R CA -0.866 55.215 56.100 -0.032 0.000 0.928 92 R CB 1.738 32.029 30.300 -0.014 0.000 1.191 92 R HN 0.984 nan 8.270 nan 0.000 0.471 93 N N -1.048 117.563 118.700 -0.149 0.000 2.828 93 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 93 N C -1.108 174.306 175.510 -0.160 0.000 1.044 93 N CA 0.812 53.776 53.050 -0.144 0.000 0.851 93 N CB -0.487 37.963 38.487 -0.062 0.000 1.136 93 N HN 0.629 nan 8.380 nan 0.000 0.572 94 A N -0.635 122.049 122.820 -0.227 0.000 2.606 94 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 94 A C -1.637 175.787 177.584 -0.267 0.000 1.082 94 A CA -0.718 51.214 52.037 -0.175 0.000 0.685 94 A CB 0.951 19.929 19.000 -0.036 0.000 1.284 94 A HN 0.255 nan 8.150 nan 0.000 0.408 95 W N 0.759 122.094 121.300 0.057 0.000 2.516 95 W HA 0.526 5.186 4.660 -0.000 0.000 0.343 95 W C -1.914 174.623 176.519 0.029 0.000 1.094 95 W CA -1.846 55.534 57.345 0.058 0.000 1.250 95 W CB 1.164 30.668 29.460 0.074 0.000 1.308 95 W HN 0.517 nan 8.180 nan 0.000 0.588 96 P HA -0.276 nan 4.420 nan 0.000 0.217 96 P C 1.421 178.791 177.300 0.118 0.000 1.151 96 P CA 2.033 65.233 63.100 0.167 0.000 0.849 96 P CB -0.085 31.703 31.700 0.148 0.000 0.787 97 I N -4.003 116.638 120.570 0.118 0.000 2.567 97 I HA -0.161 4.009 4.170 -0.000 0.000 0.257 97 I C 1.379 177.506 176.117 0.017 0.000 1.184 97 I CA 1.601 62.913 61.300 0.019 0.000 1.451 97 I CB -0.827 37.125 38.000 -0.080 0.000 1.089 97 I HN -0.143 nan 8.210 nan 0.000 0.441 98 N N 1.403 120.150 118.700 0.079 0.000 2.396 98 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 98 N C 1.735 177.253 175.510 0.013 0.000 1.028 98 N CA 1.843 54.925 53.050 0.052 0.000 0.893 98 N CB 0.247 38.791 38.487 0.095 0.000 0.967 98 N HN 0.634 nan 8.380 nan 0.000 0.440 99 V N -3.465 116.457 119.914 0.013 0.000 3.548 99 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 99 V C 1.798 177.880 176.094 -0.019 0.000 1.446 99 V CA 0.028 62.315 62.300 -0.020 0.000 1.023 99 V CB -0.310 31.490 31.823 -0.039 0.000 0.820 99 V HN -0.055 nan 8.190 nan 0.000 0.438 100 L N 1.014 122.238 121.223 0.001 0.000 2.083 100 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 100 L C 2.539 179.403 176.870 -0.009 0.000 1.083 100 L CA 1.871 56.715 54.840 0.005 0.000 0.752 100 L CB -0.519 41.550 42.059 0.016 0.000 0.899 100 L HN 0.374 nan 8.230 nan 0.000 0.433 101 N N 0.043 118.732 118.700 -0.019 0.000 2.188 101 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 101 N C 1.846 177.337 175.510 -0.032 0.000 1.018 101 N CA 1.353 54.389 53.050 -0.023 0.000 0.858 101 N CB -0.292 38.179 38.487 -0.026 0.000 0.989 101 N HN 0.287 nan 8.380 nan 0.000 0.426 102 A N 1.023 123.819 122.820 -0.041 0.000 1.902 102 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 102 A C 2.278 179.822 177.584 -0.068 0.000 1.181 102 A CA 0.964 52.967 52.037 -0.057 0.000 0.623 102 A CB -0.671 18.287 19.000 -0.071 0.000 0.818 102 A HN 0.224 nan 8.150 nan 0.000 0.443 103 I N -0.606 119.926 120.570 -0.063 0.000 2.226 103 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 103 I C 2.408 178.497 176.117 -0.047 0.000 1.100 103 I CA 1.616 62.872 61.300 -0.073 0.000 1.374 103 I CB -0.289 37.692 38.000 -0.032 0.000 1.057 103 I HN 0.271 nan 8.210 nan 0.000 0.413 104 K N 0.631 121.020 120.400 -0.019 0.000 2.152 104 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 104 K C 1.423 178.010 176.600 -0.021 0.000 1.048 104 K CA 1.252 57.533 56.287 -0.010 0.000 0.933 104 K CB -0.187 32.307 32.500 -0.010 0.000 0.721 104 K HN 0.328 nan 8.250 nan 0.000 0.447 105 N N 0.491 119.171 118.700 -0.033 0.000 2.336 105 N HA 0.005 4.745 4.740 -0.000 0.000 0.189 105 N C -0.428 175.055 175.510 -0.044 0.000 1.113 105 N CA 0.171 53.202 53.050 -0.033 0.000 0.858 105 N CB 0.478 38.946 38.487 -0.032 0.000 0.970 105 N HN -0.103 nan 8.380 nan 0.000 0.471 106 V N 3.113 122.987 119.914 -0.065 0.000 2.529 106 V HA 0.026 4.146 4.120 -0.000 0.000 0.292 106 V C -1.199 174.861 176.094 -0.056 0.000 1.028 106 V CA -0.703 61.546 62.300 -0.085 0.000 1.074 106 V CB 1.267 32.998 31.823 -0.153 0.000 0.958 106 V HN 0.017 nan 8.190 nan 0.000 0.481 107 P HA -0.082 nan 4.420 nan 0.000 0.222 107 P C 1.124 178.456 177.300 0.054 0.000 1.147 107 P CA 0.755 63.859 63.100 0.006 0.000 0.790 107 P CB 0.361 32.066 31.700 0.009 0.000 0.780 108 E N -1.104 119.089 120.200 -0.013 0.000 2.216 108 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 108 E C 0.410 177.066 176.600 0.094 0.000 0.988 108 E CA 0.284 56.673 56.400 -0.017 0.000 0.834 108 E CB -0.400 29.144 29.700 -0.260 0.000 0.772 108 E HN 0.025 nan 8.360 nan 0.000 0.479 109 V N 1.914 121.830 119.914 0.003 0.000 2.521 109 V HA -0.030 4.090 4.120 -0.000 0.000 0.286 109 V C 1.339 177.487 176.094 0.090 0.000 1.034 109 V CA 0.219 62.553 62.300 0.056 0.000 1.045 109 V CB 1.307 33.126 31.823 -0.006 0.000 0.974 109 V HN 0.172 nan 8.190 nan 0.000 0.480 110 V N 3.257 123.241 119.914 0.116 0.000 2.922 110 V HA 0.414 4.534 4.120 -0.000 0.000 0.242 110 V C 0.598 176.684 176.094 -0.013 0.000 1.094 110 V CA 0.496 62.823 62.300 0.045 0.000 1.106 110 V CB -0.064 31.786 31.823 0.044 0.000 0.799 110 V HN 0.927 nan 8.190 nan 0.000 0.474 111 R N -0.051 120.417 120.500 -0.054 0.000 2.664 111 R HA 0.610 4.950 4.340 -0.000 0.000 0.266 111 R C -1.973 174.123 176.300 -0.340 0.000 1.046 111 R CA -0.884 55.091 56.100 -0.208 0.000 0.885 111 R CB 1.340 31.449 30.300 -0.319 0.000 1.254 111 R HN 0.250 nan 8.270 nan 0.000 0.465 112 I N 2.261 122.639 120.570 -0.321 0.000 2.433 112 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 112 I C 0.058 175.969 176.117 -0.343 0.000 1.001 112 I CA -0.814 60.299 61.300 -0.311 0.000 1.119 112 I CB 1.541 39.497 38.000 -0.073 0.000 1.289 112 I HN 0.559 nan 8.210 nan 0.000 0.438 113 F N 3.873 123.777 119.950 -0.077 0.000 2.446 113 F HA 0.420 4.946 4.527 -0.000 0.000 0.292 113 F C 1.132 176.904 175.800 -0.047 0.000 1.096 113 F CA 0.003 57.967 58.000 -0.059 0.000 1.438 113 F CB 0.131 39.083 39.000 -0.079 0.000 1.107 113 F HN 0.485 nan 8.300 nan 0.000 0.546 114 A N -0.383 122.506 122.820 0.114 0.000 2.566 114 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 114 A C -1.530 176.075 177.584 0.035 0.000 1.059 114 A CA -0.235 51.841 52.037 0.064 0.000 0.691 114 A CB 0.661 19.694 19.000 0.054 0.000 1.282 114 A HN 0.204 nan 8.150 nan 0.000 0.401 115 A N 1.093 123.935 122.820 0.037 0.000 2.411 115 A HA 0.907 5.227 4.320 -0.000 0.000 0.285 115 A C -0.449 177.169 177.584 0.058 0.000 1.129 115 A CA 0.133 52.197 52.037 0.045 0.000 0.736 115 A CB 1.286 20.318 19.000 0.054 0.000 1.186 115 A HN 2.009 nan 8.150 nan 0.000 0.445 116 T N 0.283 114.873 114.554 0.061 0.000 2.770 116 T HA 0.546 4.896 4.350 -0.000 0.000 0.323 116 T C -0.132 174.624 174.700 0.093 0.000 1.683 116 T CA 0.561 62.709 62.100 0.080 0.000 1.024 116 T CB 1.233 70.136 68.868 0.057 0.000 1.557 116 T HN 1.640 nan 8.240 nan 0.000 0.494 117 A N 2.155 125.050 122.820 0.124 0.000 2.470 117 A HA 0.419 4.739 4.320 -0.000 0.000 0.251 117 A C 0.590 178.239 177.584 0.109 0.000 1.245 117 A CA -0.201 51.914 52.037 0.129 0.000 0.932 117 A CB -0.112 18.993 19.000 0.176 0.000 1.037 117 A HN 0.637 nan 8.150 nan 0.000 0.522 118 N N 1.494 120.250 118.700 0.093 0.000 2.399 118 N HA 0.293 5.033 4.740 -0.000 0.000 0.250 118 N C -2.845 172.716 175.510 0.084 0.000 1.272 118 N CA -1.426 51.679 53.050 0.091 0.000 0.928 118 N CB -0.157 38.383 38.487 0.087 0.000 1.158 118 N HN 0.025 nan 8.380 nan 0.000 0.463 119 P HA 0.042 nan 4.420 nan 0.000 0.264 119 P C -0.617 176.702 177.300 0.032 0.000 1.183 119 P CA 0.154 63.301 63.100 0.079 0.000 0.763 119 P CB 0.413 32.188 31.700 0.125 0.000 0.807 120 L N 3.320 124.554 121.223 0.018 0.000 2.482 120 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 120 L C -1.322 175.540 176.870 -0.013 0.000 0.957 120 L CA -0.462 54.377 54.840 -0.003 0.000 0.836 120 L CB 1.903 43.968 42.059 0.009 0.000 1.324 120 L HN 0.102 nan 8.230 nan 0.000 0.406 121 K N 3.892 124.272 120.400 -0.034 0.000 2.316 121 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 121 K C -1.384 175.186 176.600 -0.051 0.000 0.934 121 K CA -0.732 55.533 56.287 -0.037 0.000 0.802 121 K CB 2.580 35.053 32.500 -0.046 0.000 1.171 121 K HN 0.417 nan 8.250 nan 0.000 0.426 122 V N 3.804 123.685 119.914 -0.056 0.000 2.427 122 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 122 V C 0.314 176.359 176.094 -0.082 0.000 1.034 122 V CA -0.855 61.389 62.300 -0.093 0.000 0.893 122 V CB 1.191 32.947 31.823 -0.112 0.000 0.982 122 V HN 0.565 nan 8.190 nan 0.000 0.452 123 I N 5.088 125.599 120.570 -0.098 0.000 2.315 123 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 123 I C -0.448 175.645 176.117 -0.040 0.000 1.006 123 I CA -0.441 60.827 61.300 -0.053 0.000 1.265 123 I CB 1.453 39.412 38.000 -0.069 0.000 1.387 123 I HN 0.264 nan 8.210 nan 0.000 0.475 124 V N 5.567 125.493 119.914 0.020 0.000 2.555 124 V HA 0.621 4.740 4.120 -0.000 0.000 0.302 124 V C 0.244 176.391 176.094 0.087 0.000 1.038 124 V CA -0.646 61.661 62.300 0.011 0.000 0.887 124 V CB 1.806 33.614 31.823 -0.026 0.000 0.991 124 V HN 0.835 nan 8.190 nan 0.000 0.434 125 A N 3.542 126.393 122.820 0.052 0.000 2.274 125 A HA 0.676 4.996 4.320 -0.000 0.000 0.309 125 A C -0.195 177.318 177.584 -0.119 0.000 1.226 125 A CA -0.424 51.565 52.037 -0.080 0.000 0.853 125 A CB 0.540 19.495 19.000 -0.074 0.000 1.146 125 A HN 0.877 nan 8.150 nan 0.000 0.518 126 E N 2.102 122.198 120.200 -0.174 0.000 2.133 126 E HA 0.407 4.757 4.350 -0.000 0.000 0.274 126 E C 0.397 176.902 176.600 -0.158 0.000 0.930 126 E CA -0.545 55.778 56.400 -0.128 0.000 0.770 126 E CB 1.304 30.945 29.700 -0.097 0.000 1.104 126 E HN 0.579 nan 8.360 nan 0.000 0.403 127 V N 1.016 120.860 119.914 -0.117 0.000 3.644 127 V HA 0.382 4.502 4.120 -0.000 0.000 0.267 127 V C 0.318 176.364 176.094 -0.080 0.000 1.277 127 V CA 0.388 62.623 62.300 -0.109 0.000 1.096 127 V CB -0.099 31.676 31.823 -0.081 0.000 0.828 127 V HN 0.694 nan 8.190 nan 0.000 0.446 128 E N -0.162 119.997 120.200 -0.068 0.000 2.393 128 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 128 E C -3.225 173.348 176.600 -0.046 0.000 1.096 128 E CA -1.563 54.807 56.400 -0.050 0.000 0.866 128 E CB 2.017 31.692 29.700 -0.040 0.000 1.232 128 E HN 0.073 nan 8.360 nan 0.000 0.431 129 P HA 0.082 nan 4.420 nan 0.000 0.268 129 P C -0.868 176.412 177.300 -0.032 0.000 1.205 129 P CA 0.655 63.734 63.100 -0.034 0.000 0.771 129 P CB 0.346 32.030 31.700 -0.027 0.000 0.858 130 E N -0.469 119.711 120.200 -0.032 0.000 3.496 130 E HA -0.225 4.124 4.350 -0.000 0.000 0.300 130 E C -0.225 176.354 176.600 -0.036 0.000 0.877 130 E CA 0.553 56.934 56.400 -0.032 0.000 1.050 130 E CB -0.817 28.866 29.700 -0.028 0.000 1.532 130 E HN 0.445 nan 8.360 nan 0.000 0.447 131 R N 0.872 121.348 120.500 -0.039 0.000 2.412 131 R HA 0.498 4.838 4.340 -0.000 0.000 0.304 131 R C -0.172 176.102 176.300 -0.043 0.000 1.066 131 R CA -0.249 55.828 56.100 -0.039 0.000 0.923 131 R CB 1.091 31.370 30.300 -0.036 0.000 1.156 131 R HN 0.062 nan 8.270 nan 0.000 0.513 132 R N -0.114 120.363 120.500 -0.039 0.000 2.795 132 R HA 0.793 5.132 4.340 -0.000 0.000 0.275 132 R C -0.292 175.994 176.300 -0.024 0.000 0.981 132 R CA -0.888 55.189 56.100 -0.039 0.000 0.917 132 R CB 2.628 32.904 30.300 -0.039 0.000 1.202 132 R HN 0.646 nan 8.270 nan 0.000 0.469 133 G N 0.255 109.041 108.800 -0.022 0.000 2.704 133 G HA2 0.447 4.407 3.960 -0.000 0.000 0.293 133 G HA3 0.447 4.407 3.960 -0.000 0.000 0.293 133 G C -1.416 173.456 174.900 -0.047 0.000 1.421 133 G CA -0.534 44.562 45.100 -0.008 0.000 0.870 133 G HN 0.312 nan 8.290 nan 0.000 0.492 134 V N 1.087 120.930 119.914 -0.118 0.000 2.488 134 V HA 0.187 4.306 4.120 -0.000 0.000 0.277 134 V C 0.823 176.798 176.094 -0.199 0.000 1.046 134 V CA -0.128 61.989 62.300 -0.305 0.000 0.986 134 V CB 1.408 32.716 31.823 -0.858 0.000 0.989 134 V HN 0.522 nan 8.190 nan 0.000 0.475 135 V N 3.961 123.802 119.914 -0.121 0.000 3.578 135 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 135 V C 0.875 176.932 176.094 -0.061 0.000 1.376 135 V CA 1.040 63.325 62.300 -0.026 0.000 1.083 135 V CB -0.057 31.815 31.823 0.082 0.000 0.911 135 V HN 1.116 nan 8.190 nan 0.000 0.433 136 G N -0.180 108.531 108.800 -0.147 0.000 2.337 136 G HA2 0.440 4.399 3.960 -0.000 0.000 0.298 136 G HA3 0.440 4.399 3.960 -0.000 0.000 0.298 136 G C -1.527 173.296 174.900 -0.129 0.000 1.335 136 G CA 0.118 45.161 45.100 -0.095 0.000 0.875 136 G HN 0.640 nan 8.290 nan 0.000 0.579 137 V N -3.049 116.828 119.914 -0.063 0.000 3.102 137 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 137 V C -0.682 175.384 176.094 -0.046 0.000 1.135 137 V CA -1.137 61.127 62.300 -0.059 0.000 1.022 137 V CB 1.815 33.624 31.823 -0.023 0.000 1.056 137 V HN 1.213 nan 8.190 nan 0.000 0.436 138 V N 2.255 122.137 119.914 -0.052 0.000 2.325 138 V HA 0.455 4.575 4.120 -0.000 0.000 0.280 138 V C -0.854 175.208 176.094 -0.053 0.000 1.016 138 V CA -0.009 62.254 62.300 -0.060 0.000 0.818 138 V CB 0.955 32.728 31.823 -0.084 0.000 1.019 138 V HN 1.022 nan 8.190 nan 0.000 0.434 139 D N 4.301 124.682 120.400 -0.032 0.000 2.443 139 D HA 0.547 5.187 4.640 -0.000 0.000 0.221 139 D C 0.774 177.071 176.300 -0.006 0.000 1.097 139 D CA 1.391 55.386 54.000 -0.009 0.000 0.865 139 D CB 1.209 42.016 40.800 0.011 0.000 1.034 139 D HN 0.801 nan 8.370 nan 0.000 0.511 140 G N 3.473 112.270 108.800 -0.006 0.000 2.564 140 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 140 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 140 G C -0.466 174.384 174.900 -0.083 0.000 1.242 140 G CA -0.079 45.051 45.100 0.050 0.000 0.951 140 G HN 0.695 nan 8.290 nan 0.000 0.564 141 H N -0.076 118.995 119.070 0.001 0.000 2.710 141 H HA 0.680 5.235 4.556 -0.001 0.000 0.361 141 H C 0.873 176.198 175.328 -0.005 0.000 1.175 141 H CA 0.048 56.094 56.048 -0.003 0.000 1.206 141 H CB 1.544 31.305 29.762 -0.003 0.000 1.750 141 H HN 0.885 nan 8.280 nan 0.000 0.553 142 S N 1.389 117.154 115.700 0.108 0.000 2.584 142 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 142 S C -2.186 172.447 174.600 0.054 0.000 1.346 142 S CA -1.210 57.023 58.200 0.055 0.000 1.018 142 S CB -0.054 63.166 63.200 0.032 0.000 0.899 142 S HN 0.412 nan 8.310 nan 0.000 0.542 143 P HA 0.240 nan 4.420 nan 0.000 0.268 143 P C 0.107 177.415 177.300 0.014 0.000 1.205 143 P CA -0.327 62.784 63.100 0.018 0.000 0.771 143 P CB 0.332 32.038 31.700 0.010 0.000 0.858 144 L N 0.565 121.791 121.223 0.006 0.000 2.477 144 L HA 0.320 4.660 4.340 -0.000 0.000 0.220 144 L C 1.236 178.105 176.870 -0.003 0.000 1.106 144 L CA 0.680 55.519 54.840 -0.000 0.000 0.851 144 L CB -0.165 41.888 42.059 -0.009 0.000 0.994 144 L HN 0.684 nan 8.230 nan 0.000 0.462 145 G N -1.123 107.675 108.800 -0.003 0.000 2.325 145 G HA2 0.340 4.300 3.960 -0.000 0.000 0.295 145 G HA3 0.340 4.300 3.960 -0.000 0.000 0.295 145 G C -1.883 173.014 174.900 -0.005 0.000 1.274 145 G CA -0.573 44.525 45.100 -0.004 0.000 0.857 145 G HN -0.333 nan 8.290 nan 0.000 0.499 146 V N 1.239 121.150 119.914 -0.005 0.000 2.483 146 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 146 V C 0.541 176.631 176.094 -0.006 0.000 1.035 146 V CA -0.600 61.697 62.300 -0.005 0.000 0.896 146 V CB 1.306 33.127 31.823 -0.003 0.000 0.986 146 V HN 1.002 nan 8.190 nan 0.000 0.447 147 E N 2.816 123.012 120.200 -0.007 0.000 2.415 147 E HA 0.281 4.631 4.350 -0.000 0.000 0.262 147 E C 0.046 176.643 176.600 -0.005 0.000 1.038 147 E CA -0.390 56.005 56.400 -0.008 0.000 0.921 147 E CB 0.877 30.572 29.700 -0.008 0.000 0.950 147 E HN 0.755 nan 8.360 nan 0.000 0.438 148 T N -0.098 114.453 114.554 -0.006 0.000 2.897 148 T HA 0.124 4.474 4.350 -0.000 0.000 0.278 148 T C 0.943 175.642 174.700 -0.002 0.000 0.981 148 T CA -0.461 61.637 62.100 -0.004 0.000 0.973 148 T CB 1.440 70.305 68.868 -0.004 0.000 1.092 148 T HN 0.649 nan 8.240 nan 0.000 0.543 149 E N 0.455 120.655 120.200 -0.000 0.000 2.118 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 149 E C 2.021 178.622 176.600 0.002 0.000 0.992 149 E CA 1.677 58.078 56.400 0.001 0.000 0.804 149 E CB -0.294 29.407 29.700 0.002 0.000 0.741 149 E HN 0.753 nan 8.360 nan 0.000 0.458 150 K N 0.000 120.400 120.400 0.000 0.000 2.057 150 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 150 K C 1.488 178.087 176.600 -0.000 0.000 1.049 150 K CA 1.718 58.006 56.287 0.000 0.000 0.931 150 K CB -0.129 32.370 32.500 -0.002 0.000 0.714 150 K HN 0.116 nan 8.250 nan 0.000 0.440 151 D N 0.331 120.729 120.400 -0.004 0.000 2.117 151 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 151 D C 2.015 178.314 176.300 -0.002 0.000 0.987 151 D CA 1.015 55.010 54.000 -0.009 0.000 0.829 151 D CB -0.157 40.636 40.800 -0.013 0.000 0.961 151 D HN 0.289 nan 8.370 nan 0.000 0.460 152 R N 0.897 121.399 120.500 0.002 0.000 2.080 152 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 152 R C 1.941 178.251 176.300 0.017 0.000 1.137 152 R CA 1.326 57.432 56.100 0.010 0.000 0.943 152 R CB 0.075 30.380 30.300 0.008 0.000 0.846 152 R HN -0.026 nan 8.270 nan 0.000 0.431 153 E N 0.726 120.935 120.200 0.014 0.000 2.118 153 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 153 E C 1.866 178.483 176.600 0.028 0.000 0.992 153 E CA 1.500 57.911 56.400 0.019 0.000 0.804 153 E CB -0.098 29.609 29.700 0.013 0.000 0.741 153 E HN 0.573 nan 8.360 nan 0.000 0.458 154 E N 0.267 120.481 120.200 0.024 0.000 2.106 154 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 154 E C 2.175 178.814 176.600 0.063 0.000 0.984 154 E CA 1.014 57.433 56.400 0.032 0.000 0.806 154 E CB -0.146 29.559 29.700 0.008 0.000 0.750 154 E HN 0.260 nan 8.360 nan 0.000 0.458 155 R N 1.266 121.796 120.500 0.050 0.000 2.115 155 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 155 R C 1.857 178.243 176.300 0.144 0.000 1.100 155 R CA 0.990 57.148 56.100 0.096 0.000 0.980 155 R CB -0.149 30.177 30.300 0.044 0.000 0.875 155 R HN -0.054 nan 8.270 nan 0.000 0.445 156 K N 1.161 121.611 120.400 0.084 0.000 2.057 156 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 156 K C 2.109 178.745 176.600 0.060 0.000 1.049 156 K CA 1.754 58.080 56.287 0.065 0.000 0.931 156 K CB -0.073 32.450 32.500 0.038 0.000 0.714 156 K HN 0.169 nan 8.250 nan 0.000 0.440 157 K N 0.458 120.898 120.400 0.067 0.000 2.097 157 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 157 K C 1.995 178.635 176.600 0.067 0.000 1.050 157 K CA 1.022 57.339 56.287 0.051 0.000 0.938 157 K CB -0.165 32.364 32.500 0.050 0.000 0.718 157 K HN 0.026 nan 8.250 nan 0.000 0.442 158 F N 1.674 121.604 119.950 -0.032 0.000 2.095 158 F HA -0.190 4.337 4.527 0.000 0.000 0.298 158 F C 1.532 177.292 175.800 -0.068 0.000 1.104 158 F CA 1.548 59.520 58.000 -0.048 0.000 1.232 158 F CB -0.219 38.754 39.000 -0.044 0.000 0.987 158 F HN -0.028 nan 8.300 nan 0.000 0.475 159 L N -0.411 120.749 121.223 -0.105 0.000 2.291 159 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 159 L C 2.359 179.106 176.870 -0.205 0.000 1.120 159 L CA 1.027 55.733 54.840 -0.225 0.000 0.799 159 L CB -0.410 41.654 42.059 0.009 0.000 0.925 159 L HN 0.128 nan 8.230 nan 0.000 0.446 160 R N -0.775 119.647 120.500 -0.129 0.000 2.146 160 R HA 0.031 4.371 4.340 -0.000 0.000 0.206 160 R C 1.788 178.018 176.300 -0.117 0.000 1.049 160 R CA 0.473 56.516 56.100 -0.095 0.000 1.029 160 R CB 0.224 30.500 30.300 -0.040 0.000 0.949 160 R HN 0.317 nan 8.270 nan 0.000 0.471 161 E N -0.170 119.957 120.200 -0.123 0.000 2.290 161 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 161 E C 1.534 178.045 176.600 -0.147 0.000 0.948 161 E CA 0.443 56.782 56.400 -0.101 0.000 0.895 161 E CB 0.655 30.325 29.700 -0.049 0.000 0.865 161 E HN 0.016 nan 8.360 nan 0.000 0.486 162 V N 1.120 120.885 119.914 -0.247 0.000 2.423 162 V HA -0.110 4.010 4.120 -0.000 0.000 0.233 162 V C 2.300 178.140 176.094 -0.423 0.000 1.067 162 V CA 1.279 63.404 62.300 -0.291 0.000 1.073 162 V CB -0.118 31.549 31.823 -0.260 0.000 0.715 162 V HN 0.205 nan 8.190 nan 0.000 0.485 163 V N -2.372 117.100 119.914 -0.737 0.000 3.235 163 V HA 0.196 4.316 4.120 -0.000 0.000 0.259 163 V C 1.060 176.698 176.094 -0.760 0.000 1.133 163 V CA 0.494 62.285 62.300 -0.848 0.000 1.128 163 V CB -0.987 30.084 31.823 -1.254 0.000 0.757 163 V HN 0.703 nan 8.190 nan 0.000 0.469 164 K N -0.961 119.150 120.400 -0.483 0.000 3.117 164 K HA -0.238 4.082 4.320 -0.000 0.000 0.269 164 K C 0.253 176.792 176.600 -0.103 0.000 1.098 164 K CA 1.080 57.224 56.287 -0.238 0.000 0.785 164 K CB -2.056 30.349 32.500 -0.159 0.000 1.242 164 K HN 0.600 nan 8.250 nan 0.000 0.491 165 Y N 0.023 120.242 120.300 -0.136 0.000 2.517 165 Y HA 0.143 4.693 4.550 -0.000 0.000 0.281 165 Y C 1.048 176.906 175.900 -0.072 0.000 1.125 165 Y CA 0.279 58.318 58.100 -0.100 0.000 1.283 165 Y CB 0.474 38.861 38.460 -0.122 0.000 1.042 165 Y HN -0.024 nan 8.280 nan 0.000 0.547 166 K N 0.034 120.477 120.400 0.072 0.000 2.395 166 K HA 0.513 4.833 4.320 -0.000 0.000 0.247 166 K C -0.656 175.948 176.600 0.007 0.000 0.973 166 K CA -0.639 55.669 56.287 0.035 0.000 0.828 166 K CB 2.502 35.019 32.500 0.027 0.000 1.272 166 K HN -0.030 nan 8.250 nan 0.000 0.439 167 L N 0.000 121.226 121.223 0.006 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 167 L CB 0.000 42.059 42.059 0.001 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502