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 2hbo_1_A DATA FIRST_RESID 12 DATA SEQUENCE AIPEGFSQLN WSRGFGRQIG PLFEHREGPG QARLAFRVEE HHTNGLGNCH DATA SEQUENCE GGXLXSFADX AWGRIISLQK SYSWVTVRLX CDFLSGAKLG DWVEGEGELI DATA SEQUENCE SEEDXLFTVR GRIWAGERTL ITGTGVFKAL SARKPRPGEL AY 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.427 177.584 -0.261 0.000 1.274 12 A CA 0.000 51.953 52.037 -0.139 0.000 0.836 12 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 13 I N 2.284 122.708 120.570 -0.243 0.000 2.533 13 I HA 0.173 4.274 4.170 -0.115 0.000 0.284 13 I C -1.700 174.166 176.117 -0.418 0.000 1.109 13 I CA -1.327 59.720 61.300 -0.421 0.000 1.412 13 I CB 0.640 38.532 38.000 -0.181 0.000 1.396 13 I HN 0.343 nan 8.210 nan 0.000 0.543 14 P HA -0.107 nan 4.420 nan 0.000 0.264 14 P C -0.103 177.158 177.300 -0.065 0.000 1.173 14 P CA 0.096 62.906 63.100 -0.483 0.000 0.761 14 P CB 0.375 31.536 31.700 -0.898 0.000 0.794 15 E N 1.250 121.437 120.200 -0.021 0.000 2.452 15 E HA 0.307 4.588 4.350 -0.115 0.000 0.261 15 E C 1.477 178.089 176.600 0.020 0.000 0.987 15 E CA 0.912 57.315 56.400 0.005 0.000 0.926 15 E CB -0.213 29.486 29.700 -0.001 0.000 0.934 15 E HN 0.854 nan 8.360 nan 0.000 0.452 16 G N 2.581 111.302 108.800 -0.132 0.000 2.195 16 G HA2 -0.250 3.642 3.960 -0.115 0.000 0.246 16 G HA3 -0.250 3.642 3.960 -0.115 0.000 0.246 16 G C 0.041 174.494 174.900 -0.745 0.000 0.984 16 G CA 0.130 44.920 45.100 -0.516 0.000 0.633 16 G HN 0.545 nan 8.290 nan 0.000 0.525 17 F N 1.688 121.559 119.950 -0.131 0.000 2.492 17 F HA 0.718 5.177 4.527 -0.113 0.000 0.327 17 F C 0.685 176.551 175.800 0.109 0.000 1.079 17 F CA -0.135 57.894 58.000 0.049 0.000 0.967 17 F CB 2.355 41.505 39.000 0.251 0.000 1.169 17 F HN 0.327 nan 8.300 nan 0.000 0.472 18 S N 1.326 117.252 115.700 0.376 0.000 2.570 18 S HA 0.454 4.855 4.470 -0.115 0.000 0.286 18 S C -1.059 173.764 174.600 0.371 0.000 1.099 18 S CA -1.053 57.336 58.200 0.315 0.000 0.913 18 S CB 1.766 65.038 63.200 0.120 0.000 1.085 18 S HN 0.682 nan 8.310 nan 0.000 0.480 19 Q N 1.252 121.203 119.800 0.252 0.000 2.337 19 Q HA 0.381 4.653 4.340 -0.115 0.000 0.270 19 Q C -0.920 174.943 176.000 -0.230 0.000 1.002 19 Q CA -0.256 55.454 55.803 -0.156 0.000 0.888 19 Q CB 0.399 29.023 28.738 -0.191 0.000 1.222 19 Q HN 0.709 nan 8.270 nan 0.000 0.400 20 L N 3.783 124.772 121.223 -0.390 0.000 2.395 20 L HA 0.306 4.577 4.340 -0.115 0.000 0.269 20 L C -0.317 176.155 176.870 -0.664 0.000 1.133 20 L CA -0.460 54.037 54.840 -0.571 0.000 0.812 20 L CB 0.800 42.368 42.059 -0.818 0.000 1.125 20 L HN 0.696 nan 8.230 nan 0.000 0.452 21 N N 2.611 120.878 118.700 -0.721 0.000 2.448 21 N HA 0.360 5.032 4.740 -0.115 0.000 0.279 21 N C -1.399 173.774 175.510 -0.562 0.000 1.025 21 N CA -0.415 52.352 53.050 -0.471 0.000 0.898 21 N CB 1.696 40.026 38.487 -0.260 0.000 1.303 21 N HN 0.397 nan 8.380 nan 0.000 0.495 22 W N 0.156 121.421 121.300 -0.059 0.000 2.639 22 W HA 0.422 5.009 4.660 -0.122 0.000 0.347 22 W C 1.038 177.530 176.519 -0.044 0.000 1.067 22 W CA -0.619 56.697 57.345 -0.049 0.000 1.218 22 W CB 1.067 30.495 29.460 -0.052 0.000 1.393 22 W HN 0.576 nan 8.180 nan 0.000 0.557 23 S N 1.305 117.125 115.700 0.200 0.000 2.492 23 S HA 0.128 4.529 4.470 -0.115 0.000 0.218 23 S C 0.703 175.354 174.600 0.085 0.000 1.016 23 S CA 0.447 58.708 58.200 0.101 0.000 0.916 23 S CB 0.334 63.572 63.200 0.063 0.000 0.791 23 S HN 0.455 nan 8.310 nan 0.000 0.513 24 R N -2.535 118.026 120.500 0.102 0.000 2.762 24 R HA 0.631 4.903 4.340 -0.115 0.000 0.271 24 R C 0.226 176.526 176.300 0.001 0.000 1.038 24 R CA -0.316 55.808 56.100 0.041 0.000 0.906 24 R CB -0.010 30.306 30.300 0.027 0.000 1.259 24 R HN 0.938 nan 8.270 nan 0.000 0.457 25 G N -0.178 108.608 108.800 -0.024 0.000 2.698 25 G HA2 -0.291 3.600 3.960 -0.115 0.000 0.225 25 G HA3 -0.291 3.600 3.960 -0.115 0.000 0.225 25 G C -0.356 174.503 174.900 -0.068 0.000 1.345 25 G CA 0.132 45.201 45.100 -0.052 0.000 0.871 25 G HN 0.596 nan 8.290 nan 0.000 0.540 26 F N 2.073 121.869 119.950 -0.258 0.000 2.259 26 F HA 0.183 4.642 4.527 -0.113 0.000 0.298 26 F C 2.607 178.177 175.800 -0.384 0.000 1.088 26 F CA 2.609 60.452 58.000 -0.262 0.000 1.358 26 F CB -0.617 38.247 39.000 -0.226 0.000 1.040 26 F HN 0.733 nan 8.300 nan 0.000 0.505 27 G N 0.150 108.492 108.800 -0.762 0.000 2.442 27 G HA2 -0.344 3.548 3.960 -0.115 0.000 0.219 27 G HA3 -0.344 3.548 3.960 -0.115 0.000 0.219 27 G C 1.863 176.327 174.900 -0.728 0.000 1.141 27 G CA 0.909 45.224 45.100 -1.307 0.000 0.763 27 G HN 0.386 nan 8.290 nan 0.000 0.554 28 R N -0.697 119.588 120.500 -0.358 0.000 2.090 28 R HA -0.031 4.240 4.340 -0.115 0.000 0.228 28 R C 2.568 178.794 176.300 -0.124 0.000 1.110 28 R CA 1.132 57.219 56.100 -0.023 0.000 0.973 28 R CB -0.220 30.115 30.300 0.058 0.000 0.869 28 R HN 0.180 nan 8.270 nan 0.000 0.440 29 Q N 0.868 120.533 119.800 -0.224 0.000 2.135 29 Q HA -0.148 4.123 4.340 -0.115 0.000 0.204 29 Q C 1.874 177.728 176.000 -0.244 0.000 0.981 29 Q CA 1.862 57.536 55.803 -0.216 0.000 0.856 29 Q CB -0.120 28.502 28.738 -0.195 0.000 0.902 29 Q HN 0.699 nan 8.270 nan 0.000 0.425 30 I N -3.840 116.492 120.570 -0.396 0.000 4.018 30 I HA 0.400 4.501 4.170 -0.115 0.000 0.337 30 I C 0.969 177.102 176.117 0.027 0.000 1.327 30 I CA -0.108 61.042 61.300 -0.250 0.000 1.100 30 I CB 0.029 37.692 38.000 -0.561 0.000 1.025 30 I HN -0.117 nan 8.210 nan 0.000 0.396 31 G N 2.139 110.969 108.800 0.050 0.000 2.570 31 G HA2 0.373 4.264 3.960 -0.115 0.000 0.276 31 G HA3 0.373 4.264 3.960 -0.115 0.000 0.276 31 G C -2.699 172.411 174.900 0.350 0.000 1.346 31 G CA -0.972 44.248 45.100 0.199 0.000 1.034 31 G HN 0.127 nan 8.290 nan 0.000 0.512 32 P HA 0.288 nan 4.420 nan 0.000 0.276 32 P C -0.454 176.886 177.300 0.067 0.000 1.230 32 P CA 0.038 63.196 63.100 0.096 0.000 0.776 32 P CB 0.812 32.536 31.700 0.040 0.000 0.888 33 L N 3.089 124.277 121.223 -0.059 0.000 2.322 33 L HA 0.604 4.875 4.340 -0.115 0.000 0.269 33 L C -0.280 176.384 176.870 -0.344 0.000 1.012 33 L CA -0.778 54.089 54.840 0.045 0.000 0.815 33 L CB 0.946 43.201 42.059 0.326 0.000 1.295 33 L HN 0.242 nan 8.230 nan 0.000 0.438 34 F N -0.389 119.684 119.950 0.205 0.000 2.563 34 F HA 0.447 4.908 4.527 -0.110 0.000 0.316 34 F C -0.087 175.927 175.800 0.357 0.000 1.076 34 F CA -0.818 57.338 58.000 0.260 0.000 0.921 34 F CB 1.934 41.148 39.000 0.356 0.000 1.209 34 F HN 0.430 nan 8.300 nan 0.000 0.462 35 E N 0.838 121.337 120.200 0.498 0.000 2.227 35 E HA 0.314 4.596 4.350 -0.115 0.000 0.268 35 E C -1.174 175.624 176.600 0.329 0.000 0.907 35 E CA -0.902 55.738 56.400 0.400 0.000 0.786 35 E CB 2.002 31.808 29.700 0.176 0.000 1.191 35 E HN 0.606 nan 8.360 nan 0.000 0.411 36 H N 2.755 121.850 119.070 0.042 0.000 2.652 36 H HA 0.086 4.573 4.556 -0.115 0.000 0.349 36 H C 0.255 175.490 175.328 -0.156 0.000 1.099 36 H CA -0.276 55.547 56.048 -0.375 0.000 1.417 36 H CB 0.897 30.406 29.762 -0.422 0.000 1.457 36 H HN 0.672 nan 8.280 nan 0.000 0.568 37 R N 2.194 122.538 120.500 -0.259 0.000 2.827 37 R HA 0.030 4.301 4.340 -0.115 0.000 0.269 37 R C 0.045 176.425 176.300 0.133 0.000 1.048 37 R CA -0.501 55.566 56.100 -0.055 0.000 1.173 37 R CB 0.227 30.444 30.300 -0.138 0.000 1.070 37 R HN 0.482 nan 8.270 nan 0.000 0.498 38 E N -0.182 120.052 120.200 0.057 0.000 2.436 38 E HA 0.357 4.639 4.350 -0.115 0.000 0.262 38 E C 0.546 177.186 176.600 0.067 0.000 1.063 38 E CA 0.903 57.335 56.400 0.053 0.000 0.944 38 E CB 0.309 30.026 29.700 0.027 0.000 0.950 38 E HN 0.919 nan 8.360 nan 0.000 0.444 39 G N 3.242 112.067 108.800 0.040 0.000 2.472 39 G HA2 -0.142 3.749 3.960 -0.115 0.000 0.205 39 G HA3 -0.142 3.749 3.960 -0.115 0.000 0.205 39 G C -2.400 172.495 174.900 -0.008 0.000 1.270 39 G CA -0.550 44.566 45.100 0.026 0.000 0.974 39 G HN 0.800 nan 8.290 nan 0.000 0.542 40 P HA 0.360 nan 4.420 nan 0.000 0.262 40 P C 0.988 178.136 177.300 -0.254 0.000 1.182 40 P CA 2.344 65.398 63.100 -0.076 0.000 0.761 40 P CB 0.418 32.100 31.700 -0.030 0.000 0.795 41 G N 2.506 111.110 108.800 -0.327 0.000 2.176 41 G HA2 -0.342 3.549 3.960 -0.115 0.000 0.253 41 G HA3 -0.342 3.549 3.960 -0.115 0.000 0.253 41 G C 1.090 175.596 174.900 -0.656 0.000 0.979 41 G CA 0.416 45.145 45.100 -0.618 0.000 0.641 41 G HN 0.569 nan 8.290 nan 0.000 0.530 42 Q N 0.099 119.724 119.800 -0.292 0.000 2.197 42 Q HA 0.053 4.324 4.340 -0.115 0.000 0.207 42 Q C 2.746 178.746 176.000 -0.001 0.000 0.984 42 Q CA 2.174 57.946 55.803 -0.051 0.000 0.869 42 Q CB -0.333 28.406 28.738 0.002 0.000 0.906 42 Q HN 1.091 nan 8.270 nan 0.000 0.426 43 A N 0.431 123.239 122.820 -0.019 0.000 2.216 43 A HA -0.035 4.217 4.320 -0.115 0.000 0.214 43 A C 0.412 178.050 177.584 0.090 0.000 1.160 43 A CA 0.221 52.273 52.037 0.024 0.000 0.725 43 A CB -0.136 18.871 19.000 0.011 0.000 0.784 43 A HN 0.214 nan 8.150 nan 0.000 0.472 44 R N -0.185 120.396 120.500 0.136 0.000 2.308 44 R HA 0.575 4.847 4.340 -0.115 0.000 0.305 44 R C -0.633 175.888 176.300 0.368 0.000 1.053 44 R CA -0.192 56.071 56.100 0.271 0.000 0.957 44 R CB 0.790 31.326 30.300 0.395 0.000 1.022 44 R HN 0.300 nan 8.270 nan 0.000 0.461 45 L N 1.402 122.805 121.223 0.299 0.000 2.332 45 L HA 0.820 5.092 4.340 -0.115 0.000 0.269 45 L C -0.122 176.988 176.870 0.400 0.000 1.016 45 L CA -0.919 54.146 54.840 0.376 0.000 0.809 45 L CB 1.859 44.017 42.059 0.165 0.000 1.280 45 L HN 0.711 nan 8.230 nan 0.000 0.447 46 A N 1.184 124.171 122.820 0.278 0.000 2.606 46 A HA 0.819 5.071 4.320 -0.115 0.000 0.293 46 A C -1.528 175.895 177.584 -0.270 0.000 1.082 46 A CA -0.387 51.391 52.037 -0.432 0.000 0.685 46 A CB 1.876 19.961 19.000 -1.526 0.000 1.284 46 A HN 0.571 nan 8.150 nan 0.000 0.408 47 F N -0.579 118.774 119.950 -0.995 0.000 2.645 47 F HA 0.862 5.323 4.527 -0.109 0.000 0.310 47 F C -0.743 174.695 175.800 -0.605 0.000 1.102 47 F CA -0.962 56.701 58.000 -0.560 0.000 0.952 47 F CB 1.493 40.199 39.000 -0.490 0.000 1.326 47 F HN 0.694 nan 8.300 nan 0.000 0.456 48 R N 2.279 122.735 120.500 -0.075 0.000 2.265 48 R HA 0.666 4.937 4.340 -0.115 0.000 0.319 48 R C -1.499 174.808 176.300 0.012 0.000 1.006 48 R CA -0.663 55.410 56.100 -0.046 0.000 0.880 48 R CB 1.402 31.843 30.300 0.236 0.000 1.077 48 R HN 0.751 nan 8.270 nan 0.000 0.454 49 V N 5.439 125.244 119.914 -0.181 0.000 2.450 49 V HA 0.062 4.113 4.120 -0.115 0.000 0.281 49 V C 0.333 176.534 176.094 0.178 0.000 1.019 49 V CA 0.468 62.809 62.300 0.069 0.000 1.062 49 V CB 0.482 32.269 31.823 -0.060 0.000 0.979 49 V HN 0.790 nan 8.190 nan 0.000 0.477 50 E N 2.742 123.119 120.200 0.296 0.000 2.316 50 E HA 0.215 4.496 4.350 -0.115 0.000 0.258 50 E C 1.009 177.508 176.600 -0.168 0.000 0.952 50 E CA -0.523 55.855 56.400 -0.036 0.000 0.818 50 E CB 1.539 31.107 29.700 -0.219 0.000 1.260 50 E HN 0.434 nan 8.360 nan 0.000 0.416 51 E N 0.600 120.746 120.200 -0.091 0.000 2.160 51 E HA -0.187 4.095 4.350 -0.115 0.000 0.195 51 E C 1.522 178.089 176.600 -0.054 0.000 0.991 51 E CA 1.880 58.266 56.400 -0.023 0.000 0.810 51 E CB -0.474 29.251 29.700 0.041 0.000 0.742 51 E HN 0.566 nan 8.360 nan 0.000 0.466 52 H N -2.761 116.230 119.070 -0.132 0.000 2.556 52 H HA 0.111 4.644 4.556 -0.037 0.000 0.268 52 H C 1.354 176.589 175.328 -0.155 0.000 0.996 52 H CA 1.220 57.170 56.048 -0.164 0.000 1.157 52 H CB -0.618 29.012 29.762 -0.220 0.000 1.355 52 H HN 0.563 nan 8.280 nan 0.000 0.597 53 H N 1.013 119.951 119.070 -0.219 0.000 2.563 53 H HA 0.063 4.562 4.556 -0.095 0.000 0.264 53 H C 0.994 176.339 175.328 0.027 0.000 0.957 53 H CA 0.502 56.492 56.048 -0.097 0.000 1.173 53 H CB 0.727 30.444 29.762 -0.075 0.000 1.420 53 H HN 0.409 nan 8.280 nan 0.000 0.551 54 T N -0.536 114.099 114.554 0.134 0.000 2.862 54 T HA 0.012 4.293 4.350 -0.115 0.000 0.276 54 T C 1.150 175.941 174.700 0.152 0.000 0.974 54 T CA -0.731 61.450 62.100 0.135 0.000 0.966 54 T CB 1.083 70.001 68.868 0.084 0.000 1.072 54 T HN 0.295 nan 8.240 nan 0.000 0.538 55 N N -0.755 118.034 118.700 0.148 0.000 2.314 55 N HA 0.229 4.900 4.740 -0.115 0.000 0.200 55 N C 1.396 176.964 175.510 0.096 0.000 1.135 55 N CA 0.304 53.453 53.050 0.165 0.000 0.835 55 N CB -0.407 38.147 38.487 0.113 0.000 0.989 55 N HN 1.276 nan 8.380 nan 0.000 0.478 56 G N -0.183 108.661 108.800 0.073 0.000 2.179 56 G HA2 -0.254 3.637 3.960 -0.115 0.000 0.260 56 G HA3 -0.254 3.637 3.960 -0.115 0.000 0.260 56 G C 0.221 175.145 174.900 0.039 0.000 0.977 56 G CA 0.491 45.621 45.100 0.050 0.000 0.641 56 G HN 0.395 nan 8.290 nan 0.000 0.533 57 L N -0.396 120.851 121.223 0.040 0.000 3.267 57 L HA 0.509 4.780 4.340 -0.115 0.000 0.289 57 L C 1.807 178.693 176.870 0.027 0.000 1.260 57 L CA 0.399 55.256 54.840 0.029 0.000 1.034 57 L CB 0.489 42.563 42.059 0.024 0.000 1.413 57 L HN 0.918 nan 8.230 nan 0.000 0.594 58 G N 0.108 108.927 108.800 0.032 0.000 2.176 58 G HA2 -0.270 3.622 3.960 -0.115 0.000 0.253 58 G HA3 -0.270 3.622 3.960 -0.115 0.000 0.253 58 G C -0.062 174.856 174.900 0.031 0.000 0.979 58 G CA -0.047 45.070 45.100 0.028 0.000 0.641 58 G HN 0.461 nan 8.290 nan 0.000 0.530 59 N N -0.749 117.973 118.700 0.037 0.000 2.314 59 N HA 0.540 5.212 4.740 -0.115 0.000 0.304 59 N C -0.027 175.522 175.510 0.066 0.000 1.073 59 N CA -0.083 52.990 53.050 0.038 0.000 0.822 59 N CB 1.649 40.149 38.487 0.022 0.000 1.280 59 N HN 0.354 nan 8.380 nan 0.000 0.489 60 C N 2.358 121.702 119.300 0.073 0.000 2.634 60 C HA -0.005 4.386 4.460 -0.115 0.000 0.418 60 C C 0.575 175.642 174.990 0.129 0.000 1.373 60 C CA -0.174 58.919 59.018 0.125 0.000 1.756 60 C CB -1.189 26.623 27.740 0.120 0.000 2.589 60 C HN 0.614 nan 8.230 nan 0.000 0.602 61 H N 3.571 122.693 119.070 0.087 0.000 2.764 61 H HA 0.116 4.608 4.556 -0.107 0.000 0.341 61 H C 1.301 176.690 175.328 0.102 0.000 1.072 61 H CA 1.271 57.363 56.048 0.073 0.000 1.444 61 H CB 1.310 31.111 29.762 0.065 0.000 1.458 61 H HN 0.936 nan 8.280 nan 0.000 0.572 62 G N 3.613 112.348 108.800 -0.107 0.000 2.448 62 G HA2 -0.147 3.744 3.960 -0.115 0.000 0.219 62 G HA3 -0.147 3.744 3.960 -0.115 0.000 0.219 62 G C 0.968 176.070 174.900 0.337 0.000 1.127 62 G CA 0.471 45.651 45.100 0.133 0.000 0.766 62 G HN 0.718 nan 8.290 nan 0.000 0.552 68 F N 4.070 123.894 119.950 -0.210 0.000 2.134 68 F HA 0.100 4.556 4.527 -0.118 0.000 0.299 68 F C 2.329 177.952 175.800 -0.295 0.000 1.097 68 F CA 1.843 59.686 58.000 -0.261 0.000 1.264 68 F CB -0.567 38.252 39.000 -0.301 0.000 1.001 68 F HN 0.276 nan 8.300 nan 0.000 0.479 69 A N -0.344 122.194 122.820 -0.470 0.000 1.908 69 A HA -0.178 4.073 4.320 -0.115 0.000 0.218 69 A C 1.246 178.247 177.584 -0.970 0.000 1.181 69 A CA 1.328 52.691 52.037 -1.123 0.000 0.627 69 A CB -1.206 16.933 19.000 -1.435 0.000 0.818 69 A HN 0.497 nan 8.150 nan 0.000 0.445 73 W N 1.164 122.327 121.300 -0.229 0.000 2.443 73 W HA 0.216 4.812 4.660 -0.107 0.000 0.296 73 W C 2.293 178.443 176.519 -0.614 0.000 1.202 73 W CA 0.952 58.174 57.345 -0.205 0.000 1.312 73 W CB -1.471 28.022 29.460 0.054 0.000 1.120 73 W HN 0.444 nan 8.180 nan 0.000 0.536 74 G N 0.549 108.799 108.800 -0.917 0.000 2.470 74 G HA2 -0.279 3.612 3.960 -0.115 0.000 0.220 74 G HA3 -0.279 3.612 3.960 -0.115 0.000 0.220 74 G C 1.683 175.995 174.900 -0.980 0.000 1.121 74 G CA 0.903 44.867 45.100 -1.894 0.000 0.766 74 G HN 0.245 nan 8.290 nan 0.000 0.553 75 R N -0.017 120.277 120.500 -0.343 0.000 2.133 75 R HA -0.168 4.103 4.340 -0.115 0.000 0.247 75 R C 2.326 178.510 176.300 -0.192 0.000 1.151 75 R CA 1.386 57.419 56.100 -0.112 0.000 0.971 75 R CB -0.291 29.992 30.300 -0.027 0.000 0.866 75 R HN 0.274 nan 8.270 nan 0.000 0.447 76 I N 0.945 121.352 120.570 -0.272 0.000 2.113 76 I HA -0.341 3.760 4.170 -0.115 0.000 0.242 76 I C 2.235 178.145 176.117 -0.346 0.000 1.057 76 I CA 1.656 62.801 61.300 -0.259 0.000 1.314 76 I CB -1.017 36.839 38.000 -0.240 0.000 1.022 76 I HN 0.235 nan 8.210 nan 0.000 0.408 77 I N 0.381 120.613 120.570 -0.564 0.000 2.252 77 I HA -0.208 3.893 4.170 -0.115 0.000 0.245 77 I C 2.634 178.554 176.117 -0.328 0.000 1.102 77 I CA 1.192 62.100 61.300 -0.653 0.000 1.385 77 I CB -0.622 36.834 38.000 -0.907 0.000 1.064 77 I HN 0.076 nan 8.210 nan 0.000 0.414 78 S N 0.502 116.135 115.700 -0.111 0.000 2.365 78 S HA -0.163 4.238 4.470 -0.115 0.000 0.225 78 S C 2.044 176.614 174.600 -0.050 0.000 1.039 78 S CA 1.435 59.671 58.200 0.060 0.000 1.033 78 S CB -0.535 62.780 63.200 0.192 0.000 0.887 78 S HN 0.346 nan 8.310 nan 0.000 0.447 79 L N 1.155 122.329 121.223 -0.082 0.000 2.027 79 L HA -0.121 4.150 4.340 -0.115 0.000 0.206 79 L C 2.912 179.720 176.870 -0.104 0.000 1.074 79 L CA 1.129 55.926 54.840 -0.072 0.000 0.745 79 L CB -0.545 41.478 42.059 -0.060 0.000 0.898 79 L HN 0.311 nan 8.230 nan 0.000 0.433 80 Q N -0.049 119.654 119.800 -0.162 0.000 2.119 80 Q HA -0.154 4.117 4.340 -0.115 0.000 0.201 80 Q C 1.728 177.593 176.000 -0.225 0.000 0.972 80 Q CA 1.217 56.919 55.803 -0.168 0.000 0.847 80 Q CB 0.207 28.827 28.738 -0.197 0.000 0.903 80 Q HN 0.409 nan 8.270 nan 0.000 0.433 81 K N -1.083 119.107 120.400 -0.350 0.000 2.511 81 K HA 0.160 4.412 4.320 -0.115 0.000 0.209 81 K C 0.476 176.762 176.600 -0.523 0.000 1.301 81 K CA 0.150 56.051 56.287 -0.642 0.000 0.967 81 K CB 0.821 32.602 32.500 -1.199 0.000 1.109 81 K HN -0.081 nan 8.250 nan 0.000 0.561 82 S N 1.841 117.409 115.700 -0.221 0.000 3.559 82 S HA -0.182 4.219 4.470 -0.115 0.000 0.369 82 S C -0.524 174.151 174.600 0.126 0.000 0.987 82 S CA 0.694 58.882 58.200 -0.020 0.000 1.187 82 S CB -1.567 61.650 63.200 0.028 0.000 0.914 82 S HN 0.189 nan 8.310 nan 0.000 0.480 83 Y N 1.358 121.713 120.300 0.092 0.000 2.387 83 Y HA 0.569 5.050 4.550 -0.116 0.000 0.330 83 Y C 1.028 177.018 175.900 0.149 0.000 1.133 83 Y CA -2.001 56.167 58.100 0.114 0.000 1.152 83 Y CB 0.761 39.298 38.460 0.128 0.000 1.215 83 Y HN 0.363 nan 8.280 nan 0.000 0.466 84 S N 3.738 119.585 115.700 0.245 0.000 2.568 84 S HA 0.396 4.797 4.470 -0.115 0.000 0.282 84 S C -0.579 174.146 174.600 0.208 0.000 1.338 84 S CA -0.567 57.675 58.200 0.070 0.000 1.045 84 S CB 0.365 63.569 63.200 0.007 0.000 0.873 84 S HN 0.756 nan 8.310 nan 0.000 0.516 85 W N -0.401 120.951 121.300 0.087 0.000 3.042 85 W HA 0.743 5.334 4.660 -0.114 0.000 0.342 85 W C -2.084 174.505 176.519 0.118 0.000 1.240 85 W CA -1.176 56.237 57.345 0.114 0.000 1.166 85 W CB 1.072 30.594 29.460 0.103 0.000 1.469 85 W HN 0.657 nan 8.180 nan 0.000 0.579 86 V N 1.544 121.807 119.914 0.582 0.000 2.686 86 V HA 0.422 4.473 4.120 -0.115 0.000 0.306 86 V C -0.233 176.200 176.094 0.565 0.000 1.065 86 V CA -0.335 62.218 62.300 0.422 0.000 0.894 86 V CB 2.196 34.138 31.823 0.198 0.000 1.004 86 V HN 0.610 nan 8.190 nan 0.000 0.424 87 T N 5.848 120.732 114.554 0.549 0.000 2.867 87 T HA 0.205 4.486 4.350 -0.115 0.000 0.297 87 T C 1.040 175.807 174.700 0.113 0.000 0.989 87 T CA 0.482 62.769 62.100 0.312 0.000 1.159 87 T CB 1.059 70.091 68.868 0.273 0.000 0.928 87 T HN 0.940 nan 8.240 nan 0.000 0.538 88 V N 0.723 120.639 119.914 0.003 0.000 3.379 88 V HA 0.438 4.489 4.120 -0.115 0.000 0.249 88 V C 0.696 176.763 176.094 -0.045 0.000 1.184 88 V CA 0.069 62.368 62.300 -0.000 0.000 1.106 88 V CB -0.269 31.568 31.823 0.024 0.000 0.826 88 V HN 0.757 nan 8.190 nan 0.000 0.465 89 R N -0.186 120.242 120.500 -0.120 0.000 2.626 89 R HA 0.695 4.967 4.340 -0.115 0.000 0.274 89 R C -2.125 174.090 176.300 -0.142 0.000 1.031 89 R CA -0.562 55.480 56.100 -0.095 0.000 0.898 89 R CB 2.504 32.763 30.300 -0.069 0.000 1.222 89 R HN 0.241 nan 8.270 nan 0.000 0.455 93 D N 1.694 122.130 120.400 0.060 0.000 2.256 93 D HA 0.640 5.211 4.640 -0.115 0.000 0.240 93 D C -0.803 175.551 176.300 0.089 0.000 1.062 93 D CA -0.027 54.068 54.000 0.157 0.000 0.832 93 D CB 0.729 41.601 40.800 0.121 0.000 1.135 93 D HN 0.249 nan 8.370 nan 0.000 0.484 94 F N 2.312 122.314 119.950 0.086 0.000 2.391 94 F HA 0.277 4.733 4.527 -0.118 0.000 0.359 94 F C 1.293 177.133 175.800 0.066 0.000 1.122 94 F CA -0.610 57.438 58.000 0.080 0.000 1.120 94 F CB 0.849 39.882 39.000 0.055 0.000 1.142 94 F HN 0.267 nan 8.300 nan 0.000 0.483 95 L N 1.364 122.706 121.223 0.199 0.000 2.357 95 L HA 0.213 4.484 4.340 -0.115 0.000 0.211 95 L C 0.574 177.516 176.870 0.121 0.000 1.075 95 L CA 0.252 55.174 54.840 0.138 0.000 0.830 95 L CB -0.041 42.081 42.059 0.105 0.000 0.996 95 L HN 0.653 nan 8.230 nan 0.000 0.467 96 S N -1.355 114.425 115.700 0.133 0.000 2.611 96 S HA 0.672 5.073 4.470 -0.115 0.000 0.268 96 S C -0.553 174.116 174.600 0.115 0.000 1.156 96 S CA -0.370 57.893 58.200 0.105 0.000 0.817 96 S CB 1.558 64.807 63.200 0.081 0.000 1.122 96 S HN 0.027 nan 8.310 nan 0.000 0.466 97 G N -0.315 108.534 108.800 0.082 0.000 2.471 97 G HA2 0.789 4.680 3.960 -0.115 0.000 0.332 97 G HA3 0.789 4.680 3.960 -0.115 0.000 0.332 97 G C -0.462 174.463 174.900 0.042 0.000 1.176 97 G CA -0.571 44.572 45.100 0.072 0.000 0.949 97 G HN 1.309 nan 8.290 nan 0.000 0.488 98 A N -0.071 122.765 122.820 0.026 0.000 2.356 98 A HA 0.880 5.132 4.320 -0.115 0.000 0.323 98 A C 0.121 177.699 177.584 -0.011 0.000 1.119 98 A CA -0.593 51.432 52.037 -0.019 0.000 0.790 98 A CB 1.543 20.496 19.000 -0.080 0.000 1.273 98 A HN 1.271 nan 8.150 nan 0.000 0.452 99 K N 0.758 121.143 120.400 -0.025 0.000 2.306 99 K HA 0.741 4.992 4.320 -0.115 0.000 0.236 99 K C -0.380 176.211 176.600 -0.015 0.000 1.013 99 K CA -0.856 55.426 56.287 -0.007 0.000 0.857 99 K CB 0.737 33.237 32.500 -0.001 0.000 1.214 99 K HN 1.225 nan 8.250 nan 0.000 0.449 100 L N 1.644 122.871 121.223 0.006 0.000 2.601 100 L HA 0.321 4.592 4.340 -0.115 0.000 0.277 100 L C 1.466 178.336 176.870 -0.001 0.000 1.219 100 L CA 2.556 57.403 54.840 0.012 0.000 0.915 100 L CB -0.580 41.491 42.059 0.020 0.000 1.160 100 L HN 1.244 nan 8.230 nan 0.000 0.494 101 G N 2.412 111.211 108.800 -0.002 0.000 2.205 101 G HA2 -0.260 3.631 3.960 -0.115 0.000 0.261 101 G HA3 -0.260 3.631 3.960 -0.115 0.000 0.261 101 G C 0.217 175.100 174.900 -0.028 0.000 0.980 101 G CA 0.189 45.286 45.100 -0.005 0.000 0.632 101 G HN 0.689 nan 8.290 nan 0.000 0.533 102 D N -0.248 120.111 120.400 -0.069 0.000 2.414 102 D HA 0.184 4.755 4.640 -0.115 0.000 0.242 102 D C 0.314 176.523 176.300 -0.152 0.000 1.129 102 D CA -0.154 53.789 54.000 -0.096 0.000 0.885 102 D CB 0.431 41.149 40.800 -0.137 0.000 1.198 102 D HN 0.320 nan 8.370 nan 0.000 0.437 103 W N 4.129 125.236 121.300 -0.323 0.000 2.387 103 W HA 0.340 4.930 4.660 -0.117 0.000 0.310 103 W C -1.455 174.766 176.519 -0.498 0.000 1.181 103 W CA -0.619 56.470 57.345 -0.427 0.000 1.333 103 W CB 0.609 29.869 29.460 -0.333 0.000 1.286 103 W HN -0.016 nan 8.180 nan 0.000 0.455 104 V N 6.627 125.851 119.914 -1.150 0.000 2.483 104 V HA 0.332 4.383 4.120 -0.115 0.000 0.295 104 V C -0.195 175.160 176.094 -1.232 0.000 1.035 104 V CA -0.549 61.091 62.300 -1.101 0.000 0.896 104 V CB 1.827 32.831 31.823 -1.364 0.000 0.986 104 V HN 0.464 nan 8.190 nan 0.000 0.447 105 E N 1.787 121.365 120.200 -1.037 0.000 2.336 105 E HA 0.778 5.059 4.350 -0.115 0.000 0.267 105 E C -0.368 175.726 176.600 -0.843 0.000 0.906 105 E CA -0.783 55.021 56.400 -0.993 0.000 0.781 105 E CB 2.673 31.638 29.700 -1.225 0.000 1.261 105 E HN 0.854 nan 8.360 nan 0.000 0.436 106 G N 1.049 109.632 108.800 -0.362 0.000 2.731 106 G HA2 0.503 4.395 3.960 -0.115 0.000 0.298 106 G HA3 0.503 4.395 3.960 -0.115 0.000 0.298 106 G C -1.461 173.511 174.900 0.120 0.000 1.424 106 G CA -0.274 44.810 45.100 -0.026 0.000 1.029 106 G HN 0.391 nan 8.290 nan 0.000 0.518 107 E N 0.282 120.735 120.200 0.423 0.000 2.372 107 E HA 0.604 4.885 4.350 -0.115 0.000 0.279 107 E C -0.493 176.237 176.600 0.217 0.000 0.946 107 E CA -0.871 55.741 56.400 0.353 0.000 0.769 107 E CB 2.234 32.196 29.700 0.436 0.000 1.230 107 E HN 0.782 nan 8.360 nan 0.000 0.442 108 G N 0.538 109.388 108.800 0.082 0.000 2.454 108 G HA2 0.483 4.374 3.960 -0.115 0.000 0.329 108 G HA3 0.483 4.374 3.960 -0.115 0.000 0.329 108 G C -1.015 173.834 174.900 -0.085 0.000 1.177 108 G CA -0.513 44.499 45.100 -0.147 0.000 0.951 108 G HN 0.366 nan 8.290 nan 0.000 0.485 109 E N 0.662 120.788 120.200 -0.124 0.000 2.158 109 E HA 0.463 4.744 4.350 -0.115 0.000 0.271 109 E C -0.721 175.848 176.600 -0.051 0.000 0.911 109 E CA -1.060 55.295 56.400 -0.074 0.000 0.767 109 E CB 1.616 31.270 29.700 -0.077 0.000 1.120 109 E HN 0.714 nan 8.360 nan 0.000 0.405 110 L N 4.665 125.877 121.223 -0.017 0.000 2.385 110 L HA 0.240 4.512 4.340 -0.115 0.000 0.281 110 L C 0.584 177.468 176.870 0.023 0.000 1.106 110 L CA -0.182 54.677 54.840 0.031 0.000 0.856 110 L CB -0.178 41.921 42.059 0.066 0.000 1.186 110 L HN 0.784 nan 8.230 nan 0.000 0.453 111 I N 2.263 122.846 120.570 0.021 0.000 2.429 111 I HA 0.126 4.227 4.170 -0.115 0.000 0.247 111 I C 0.895 177.016 176.117 0.006 0.000 1.099 111 I CA 0.980 62.281 61.300 0.001 0.000 1.422 111 I CB -1.047 36.943 38.000 -0.016 0.000 1.112 111 I HN 0.766 nan 8.210 nan 0.000 0.430 112 S N -0.015 115.694 115.700 0.014 0.000 2.588 112 S HA 0.581 4.983 4.470 -0.115 0.000 0.269 112 S C -0.907 173.651 174.600 -0.071 0.000 1.157 112 S CA -0.775 57.411 58.200 -0.023 0.000 0.824 112 S CB 3.311 66.491 63.200 -0.034 0.000 1.126 112 S HN 0.194 nan 8.310 nan 0.000 0.464 113 E N 0.885 120.986 120.200 -0.166 0.000 2.290 113 E HA 0.362 4.643 4.350 -0.115 0.000 0.274 113 E C -1.713 174.731 176.600 -0.260 0.000 0.889 113 E CA -0.331 55.833 56.400 -0.394 0.000 0.760 113 E CB 2.020 31.307 29.700 -0.688 0.000 1.206 113 E HN 0.876 nan 8.360 nan 0.000 0.419 114 E N 4.657 124.716 120.200 -0.236 0.000 2.244 114 E HA 0.393 4.674 4.350 -0.115 0.000 0.260 114 E C -0.704 175.817 176.600 -0.133 0.000 0.884 114 E CA -0.622 55.693 56.400 -0.141 0.000 0.777 114 E CB 0.850 30.499 29.700 -0.084 0.000 1.197 114 E HN 0.381 nan 8.360 nan 0.000 0.416 118 F N 0.965 120.971 119.950 0.094 0.000 2.411 118 F HA 0.558 5.017 4.527 -0.113 0.000 0.352 118 F C 0.694 176.551 175.800 0.094 0.000 1.123 118 F CA -0.410 57.640 58.000 0.084 0.000 1.044 118 F CB 2.207 41.255 39.000 0.081 0.000 1.135 118 F HN 0.237 nan 8.300 nan 0.000 0.461 119 T N 3.933 118.592 114.554 0.175 0.000 2.749 119 T HA 0.547 4.828 4.350 -0.115 0.000 0.287 119 T C -0.551 174.215 174.700 0.109 0.000 0.970 119 T CA -0.511 61.652 62.100 0.104 0.000 0.980 119 T CB 1.030 69.913 68.868 0.025 0.000 0.924 119 T HN 0.228 nan 8.240 nan 0.000 0.456 120 V N 4.438 124.425 119.914 0.121 0.000 2.444 120 V HA 0.484 4.535 4.120 -0.115 0.000 0.294 120 V C 0.198 176.239 176.094 -0.089 0.000 1.022 120 V CA -1.057 61.283 62.300 0.068 0.000 0.850 120 V CB 1.612 33.558 31.823 0.205 0.000 0.992 120 V HN 0.737 nan 8.190 nan 0.000 0.426 121 R N 3.183 123.572 120.500 -0.184 0.000 2.349 121 R HA 0.712 4.983 4.340 -0.115 0.000 0.299 121 R C 0.048 176.019 176.300 -0.548 0.000 1.027 121 R CA 0.022 55.932 56.100 -0.316 0.000 0.958 121 R CB 1.391 31.572 30.300 -0.198 0.000 1.047 121 R HN 0.885 nan 8.270 nan 0.000 0.468 122 G N 2.740 110.985 108.800 -0.924 0.000 2.660 122 G HA2 0.562 4.454 3.960 -0.115 0.000 0.294 122 G HA3 0.562 4.454 3.960 -0.115 0.000 0.294 122 G C -1.411 173.061 174.900 -0.714 0.000 1.369 122 G CA -0.759 43.461 45.100 -1.467 0.000 0.912 122 G HN 0.431 nan 8.290 nan 0.000 0.479 123 R N -0.088 120.350 120.500 -0.102 0.000 2.740 123 R HA 0.554 4.825 4.340 -0.115 0.000 0.273 123 R C -1.405 175.324 176.300 0.715 0.000 0.998 123 R CA -0.818 55.497 56.100 0.357 0.000 0.900 123 R CB 2.259 32.742 30.300 0.304 0.000 1.223 123 R HN 0.391 nan 8.270 nan 0.000 0.466 124 I N 1.672 122.602 120.570 0.600 0.000 2.533 124 I HA 0.486 4.588 4.170 -0.115 0.000 0.290 124 I C -0.694 175.670 176.117 0.412 0.000 1.056 124 I CA -0.992 60.556 61.300 0.414 0.000 1.057 124 I CB 1.568 39.744 38.000 0.294 0.000 1.240 124 I HN 0.676 nan 8.210 nan 0.000 0.423 125 W N 4.446 125.810 121.300 0.107 0.000 3.083 125 W HA 0.881 5.476 4.660 -0.108 0.000 0.333 125 W C -1.580 174.925 176.519 -0.024 0.000 1.217 125 W CA -1.270 56.102 57.345 0.045 0.000 1.170 125 W CB 1.563 31.059 29.460 0.059 0.000 1.437 125 W HN 0.649 nan 8.180 nan 0.000 0.557 126 A N 3.177 126.090 122.820 0.155 0.000 2.466 126 A HA 0.711 4.963 4.320 -0.115 0.000 0.291 126 A C 0.687 178.379 177.584 0.181 0.000 1.234 126 A CA 0.103 52.163 52.037 0.038 0.000 0.752 126 A CB 0.171 19.142 19.000 -0.048 0.000 1.153 126 A HN 2.325 nan 8.150 nan 0.000 0.458 127 G N 1.795 110.757 108.800 0.269 0.000 2.660 127 G HA2 -0.316 3.575 3.960 -0.115 0.000 0.321 127 G HA3 -0.316 3.575 3.960 -0.115 0.000 0.321 127 G C 0.734 175.778 174.900 0.239 0.000 1.246 127 G CA 0.737 45.991 45.100 0.258 0.000 1.000 127 G HN 0.681 nan 8.290 nan 0.000 0.550 128 E N 1.927 122.206 120.200 0.132 0.000 2.489 128 E HA 0.061 4.342 4.350 -0.115 0.000 0.193 128 E C 1.263 177.912 176.600 0.082 0.000 1.057 128 E CA 0.197 56.643 56.400 0.077 0.000 0.866 128 E CB 0.111 29.840 29.700 0.047 0.000 0.916 128 E HN 0.455 nan 8.360 nan 0.000 0.500 129 R N 0.790 121.362 120.500 0.120 0.000 2.265 129 R HA 0.278 4.549 4.340 -0.115 0.000 0.319 129 R C -0.228 176.174 176.300 0.169 0.000 1.006 129 R CA -0.134 56.033 56.100 0.112 0.000 0.880 129 R CB 1.048 31.402 30.300 0.090 0.000 1.077 129 R HN -0.195 nan 8.270 nan 0.000 0.454 130 T N 4.597 119.235 114.554 0.140 0.000 2.761 130 T HA 0.156 4.437 4.350 -0.115 0.000 0.296 130 T C 1.575 176.368 174.700 0.155 0.000 0.934 130 T CA -0.217 61.991 62.100 0.180 0.000 1.091 130 T CB 0.628 69.571 68.868 0.124 0.000 0.896 130 T HN 0.418 nan 8.240 nan 0.000 0.515 131 L N 3.188 124.516 121.223 0.174 0.000 2.253 131 L HA 0.428 4.699 4.340 -0.115 0.000 0.205 131 L C 0.611 177.540 176.870 0.099 0.000 1.078 131 L CA 0.734 55.651 54.840 0.128 0.000 0.805 131 L CB 0.077 42.197 42.059 0.103 0.000 0.963 131 L HN 0.500 nan 8.230 nan 0.000 0.459 132 I N -0.807 119.830 120.570 0.112 0.000 2.692 132 I HA 0.222 4.324 4.170 -0.115 0.000 0.293 132 I C -0.765 175.458 176.117 0.176 0.000 1.200 132 I CA -0.190 61.138 61.300 0.047 0.000 1.036 132 I CB 2.728 40.686 38.000 -0.070 0.000 1.258 132 I HN -0.197 nan 8.210 nan 0.000 0.421 133 T N 3.533 118.162 114.554 0.124 0.000 2.863 133 T HA 0.890 5.171 4.350 -0.115 0.000 0.285 133 T C -0.361 174.409 174.700 0.117 0.000 1.009 133 T CA -0.265 61.894 62.100 0.099 0.000 0.989 133 T CB 1.716 70.608 68.868 0.039 0.000 1.004 133 T HN 0.983 nan 8.240 nan 0.000 0.455 134 G N 1.792 110.588 108.800 -0.007 0.000 2.427 134 G HA2 0.552 4.443 3.960 -0.115 0.000 0.306 134 G HA3 0.552 4.443 3.960 -0.115 0.000 0.306 134 G C -1.376 173.374 174.900 -0.250 0.000 1.280 134 G CA -0.583 44.537 45.100 0.033 0.000 0.837 134 G HN 0.794 nan 8.290 nan 0.000 0.482 135 T N -0.528 114.025 114.554 -0.001 0.000 2.886 135 T HA 0.707 4.989 4.350 -0.115 0.000 0.292 135 T C -0.058 174.726 174.700 0.140 0.000 1.012 135 T CA 0.071 62.148 62.100 -0.039 0.000 0.982 135 T CB 1.807 70.653 68.868 -0.038 0.000 1.018 135 T HN 1.191 nan 8.240 nan 0.000 0.451 136 G N 0.902 109.778 108.800 0.126 0.000 2.495 136 G HA2 0.639 4.531 3.960 -0.115 0.000 0.318 136 G HA3 0.639 4.531 3.960 -0.115 0.000 0.318 136 G C -1.289 173.399 174.900 -0.353 0.000 1.257 136 G CA -0.577 44.456 45.100 -0.112 0.000 0.962 136 G HN 0.682 nan 8.290 nan 0.000 0.483 137 V N 1.708 121.267 119.914 -0.592 0.000 2.444 137 V HA 0.563 4.615 4.120 -0.115 0.000 0.294 137 V C -1.080 174.692 176.094 -0.538 0.000 1.022 137 V CA -0.650 61.434 62.300 -0.360 0.000 0.850 137 V CB 0.980 32.722 31.823 -0.133 0.000 0.992 137 V HN 0.580 nan 8.190 nan 0.000 0.426 138 F N 2.847 122.856 119.950 0.099 0.000 2.495 138 F HA 0.596 5.053 4.527 -0.116 0.000 0.327 138 F C 0.140 176.075 175.800 0.225 0.000 1.103 138 F CA -0.865 57.205 58.000 0.116 0.000 0.949 138 F CB 1.971 40.902 39.000 -0.115 0.000 1.142 138 F HN 0.329 nan 8.300 nan 0.000 0.457 139 K N 2.412 123.061 120.400 0.415 0.000 2.263 139 K HA 0.762 5.013 4.320 -0.115 0.000 0.272 139 K C -0.648 176.209 176.600 0.428 0.000 1.033 139 K CA -0.507 55.994 56.287 0.357 0.000 0.884 139 K CB 1.027 33.665 32.500 0.230 0.000 1.107 139 K HN 0.788 nan 8.250 nan 0.000 0.460 140 A N 5.170 128.276 122.820 0.476 0.000 2.409 140 A HA 0.272 4.524 4.320 -0.115 0.000 0.262 140 A C 0.342 178.079 177.584 0.256 0.000 1.113 140 A CA -0.380 51.929 52.037 0.453 0.000 0.790 140 A CB 0.194 19.578 19.000 0.641 0.000 1.046 140 A HN 0.951 nan 8.150 nan 0.000 0.496 141 L N 1.811 123.143 121.223 0.182 0.000 2.471 141 L HA 0.253 4.525 4.340 -0.115 0.000 0.186 141 L C 1.053 177.888 176.870 -0.060 0.000 1.191 141 L CA 0.981 55.862 54.840 0.068 0.000 0.835 141 L CB -0.220 41.884 42.059 0.075 0.000 1.092 141 L HN 0.867 nan 8.230 nan 0.000 0.495 142 S N -1.186 114.470 115.700 -0.074 0.000 2.588 142 S HA 0.698 5.099 4.470 -0.115 0.000 0.269 142 S C -0.705 173.842 174.600 -0.089 0.000 1.157 142 S CA -0.626 57.466 58.200 -0.181 0.000 0.824 142 S CB 1.399 64.550 63.200 -0.081 0.000 1.126 142 S HN 0.220 nan 8.310 nan 0.000 0.464 143 A N 1.196 123.972 122.820 -0.075 0.000 2.531 143 A HA 0.555 4.806 4.320 -0.115 0.000 0.236 143 A C 0.595 178.264 177.584 0.141 0.000 1.062 143 A CA 0.142 52.290 52.037 0.185 0.000 0.760 143 A CB -0.404 18.692 19.000 0.160 0.000 0.995 143 A HN 1.095 nan 8.150 nan 0.000 0.501 144 R N 1.353 121.958 120.500 0.175 0.000 2.869 144 R HA 0.630 4.901 4.340 -0.115 0.000 0.263 144 R C -0.449 175.915 176.300 0.106 0.000 1.066 144 R CA -1.075 55.091 56.100 0.109 0.000 0.960 144 R CB 0.814 31.167 30.300 0.087 0.000 1.221 144 R HN 0.540 nan 8.270 nan 0.000 0.474 145 K N 1.599 122.049 120.400 0.083 0.000 2.453 145 K HA 0.125 4.377 4.320 -0.115 0.000 0.280 145 K C -1.991 174.672 176.600 0.105 0.000 1.045 145 K CA -1.186 55.153 56.287 0.087 0.000 1.059 145 K CB 0.274 32.818 32.500 0.073 0.000 0.901 145 K HN 0.358 nan 8.250 nan 0.000 0.475 146 P HA 0.036 nan 4.420 nan 0.000 0.269 146 P C -0.923 176.484 177.300 0.178 0.000 1.209 146 P CA 0.152 63.352 63.100 0.167 0.000 0.776 146 P CB 0.611 32.445 31.700 0.223 0.000 0.876 147 R N 3.109 123.637 120.500 0.048 0.000 2.732 147 R HA 0.471 4.742 4.340 -0.115 0.000 0.278 147 R C -2.459 173.546 176.300 -0.491 0.000 0.976 147 R CA -2.331 53.686 56.100 -0.138 0.000 0.963 147 R CB 0.442 30.689 30.300 -0.088 0.000 1.150 147 R HN 0.304 nan 8.270 nan 0.000 0.478 148 P HA -0.087 nan 4.420 nan 0.000 0.263 148 P C 0.638 177.664 177.300 -0.456 0.000 1.175 148 P CA 1.232 63.639 63.100 -1.154 0.000 0.761 148 P CB 0.455 31.740 31.700 -0.692 0.000 0.794 149 G N 1.473 110.112 108.800 -0.269 0.000 2.217 149 G HA2 -0.228 3.663 3.960 -0.115 0.000 0.246 149 G HA3 -0.228 3.663 3.960 -0.115 0.000 0.246 149 G C 0.056 174.940 174.900 -0.027 0.000 0.990 149 G CA -0.254 44.797 45.100 -0.081 0.000 0.627 149 G HN 0.559 nan 8.290 nan 0.000 0.522 150 E N -0.034 120.151 120.200 -0.025 0.000 2.349 150 E HA 0.479 4.760 4.350 -0.115 0.000 0.265 150 E C 1.258 177.894 176.600 0.060 0.000 1.064 150 E CA -0.812 55.597 56.400 0.014 0.000 0.886 150 E CB 1.239 30.949 29.700 0.017 0.000 1.036 150 E HN 0.046 nan 8.360 nan 0.000 0.413 151 L N 2.581 123.816 121.223 0.020 0.000 2.081 151 L HA -0.198 4.074 4.340 -0.115 0.000 0.212 151 L C 1.931 178.828 176.870 0.044 0.000 1.080 151 L CA 2.210 57.063 54.840 0.022 0.000 0.754 151 L CB -0.865 41.185 42.059 -0.016 0.000 0.893 151 L HN 0.728 nan 8.230 nan 0.000 0.433 152 A N -2.697 120.151 122.820 0.048 0.000 2.206 152 A HA -0.072 4.179 4.320 -0.115 0.000 0.211 152 A C 1.033 178.673 177.584 0.092 0.000 1.158 152 A CA -0.025 52.045 52.037 0.054 0.000 0.761 152 A CB -0.705 18.321 19.000 0.043 0.000 0.801 152 A HN 0.430 nan 8.150 nan 0.000 0.473 153 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 153 Y HA 0.000 4.482 4.550 -0.113 0.000 0.201 153 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 153 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758