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 2p2c_1_G DATA FIRST_RESID 8 DATA SEQUENCE CLQVKPCTPE FYQTHFQLAY RLQSRPRGLA LVLSNVHFTG EKELEFRSGG DATA SEQUENCE DVDHSTLVTL FKLLGYDVHV LCDQTAQEMQ EKLQNFAQLP AHRVTDSCIV DATA SEQUENCE ALLSHGVEGA IYGVDGKLLQ LQEVFQLFDN ANCPSLQNKP KMFFIQACRG DATA SEQUENCE DETDRGVDQQ 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 174.971 174.990 -0.031 0.000 1.270 8 C CA 0.000 59.003 59.018 -0.026 0.000 1.963 8 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 9 L N 2.724 123.923 121.223 -0.040 0.000 2.615 9 L HA 0.112 4.452 4.340 0.000 0.000 0.284 9 L C 0.068 176.912 176.870 -0.042 0.000 1.237 9 L CA 1.613 56.423 54.840 -0.049 0.000 0.905 9 L CB 0.577 42.596 42.059 -0.068 0.000 1.149 9 L HN 0.582 nan 8.230 nan 0.000 0.499 10 Q N 3.421 123.196 119.800 -0.040 0.000 2.268 10 Q HA 0.396 4.737 4.340 0.000 0.000 0.266 10 Q C -1.808 174.172 176.000 -0.033 0.000 1.006 10 Q CA -0.703 55.081 55.803 -0.031 0.000 0.824 10 Q CB 2.118 30.841 28.738 -0.025 0.000 1.306 10 Q HN 0.457 nan 8.270 nan 0.000 0.424 11 V N 5.010 124.908 119.914 -0.027 0.000 2.406 11 V HA 0.340 4.460 4.120 0.000 0.000 0.272 11 V C -0.326 175.755 176.094 -0.022 0.000 1.043 11 V CA -0.667 61.618 62.300 -0.025 0.000 0.915 11 V CB 1.195 33.011 31.823 -0.012 0.000 0.988 11 V HN 0.656 nan 8.190 nan 0.000 0.466 12 K N 6.734 127.115 120.400 -0.032 0.000 2.297 12 K HA 0.369 4.689 4.320 0.000 0.000 0.286 12 K C -1.718 174.858 176.600 -0.041 0.000 1.053 12 K CA -1.278 54.988 56.287 -0.035 0.000 0.940 12 K CB 0.597 33.069 32.500 -0.045 0.000 1.019 12 K HN 0.527 nan 8.250 nan 0.000 0.475 13 P HA 0.111 nan 4.420 nan 0.000 0.274 13 P C -0.212 177.054 177.300 -0.057 0.000 1.264 13 P CA -0.460 62.624 63.100 -0.025 0.000 0.795 13 P CB 0.485 32.180 31.700 -0.009 0.000 1.064 14 C N -2.727 116.548 119.300 -0.042 0.000 2.417 14 C HA 0.497 4.957 4.460 0.000 0.000 0.324 14 C C 0.445 175.450 174.990 0.025 0.000 1.240 14 C CA -0.518 58.447 59.018 -0.088 0.000 1.632 14 C CB 0.255 27.912 27.740 -0.139 0.000 2.241 14 C HN 0.603 nan 8.230 nan 0.000 0.499 15 T N 6.367 120.949 114.554 0.048 0.000 2.765 15 T HA 0.061 4.411 4.350 0.000 0.000 0.275 15 T C -1.282 173.539 174.700 0.202 0.000 1.007 15 T CA 0.664 62.846 62.100 0.138 0.000 1.175 15 T CB 0.401 69.394 68.868 0.208 0.000 0.993 15 T HN 0.713 nan 8.240 nan 0.000 0.510 16 P HA -0.128 nan 4.420 nan 0.000 0.216 16 P C 1.224 178.619 177.300 0.158 0.000 1.154 16 P CA 1.137 64.298 63.100 0.102 0.000 0.865 16 P CB 0.161 31.881 31.700 0.034 0.000 0.789 17 E N -2.395 117.898 120.200 0.155 0.000 2.418 17 E HA -0.116 4.235 4.350 0.000 0.000 0.197 17 E C 1.501 178.234 176.600 0.222 0.000 1.026 17 E CA 0.245 56.737 56.400 0.153 0.000 0.862 17 E CB -0.524 29.242 29.700 0.111 0.000 0.799 17 E HN 0.298 nan 8.360 nan 0.000 0.518 18 F N 0.006 120.053 119.950 0.161 0.000 2.367 18 F HA -0.127 4.400 4.527 0.000 0.000 0.298 18 F C 1.898 177.871 175.800 0.288 0.000 1.094 18 F CA 0.722 58.843 58.000 0.203 0.000 1.409 18 F CB 0.072 39.137 39.000 0.108 0.000 1.064 18 F HN -0.016 nan 8.300 nan 0.000 0.528 19 Y N 0.826 121.297 120.300 0.284 0.000 2.153 19 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 19 Y C 2.292 178.246 175.900 0.090 0.000 1.119 19 Y CA 1.448 59.667 58.100 0.198 0.000 1.116 19 Y CB -0.836 37.671 38.460 0.078 0.000 1.004 19 Y HN -0.095 nan 8.280 nan 0.000 0.501 20 Q N -0.109 119.894 119.800 0.338 0.000 2.576 20 Q HA -0.143 4.197 4.340 0.000 0.000 0.218 20 Q C 1.575 177.735 176.000 0.268 0.000 0.983 20 Q CA 1.548 57.441 55.803 0.149 0.000 0.920 20 Q CB -0.444 28.336 28.738 0.070 0.000 0.973 20 Q HN 0.571 nan 8.270 nan 0.000 0.528 21 T N -3.230 111.435 114.554 0.186 0.000 2.954 21 T HA 0.044 4.394 4.350 0.000 0.000 0.252 21 T C 0.783 175.314 174.700 -0.283 0.000 0.983 21 T CA 0.096 62.170 62.100 -0.043 0.000 0.941 21 T CB 0.208 68.967 68.868 -0.181 0.000 1.141 21 T HN 0.287 nan 8.240 nan 0.000 0.500 22 H N -0.165 118.851 119.070 -0.090 0.000 2.855 22 H HA 0.290 4.846 4.556 0.000 0.000 0.259 22 H C 1.515 176.755 175.328 -0.146 0.000 0.972 22 H CA 0.634 56.581 56.048 -0.169 0.000 1.213 22 H CB -0.029 29.567 29.762 -0.276 0.000 1.451 22 H HN 0.432 nan 8.280 nan 0.000 0.484 23 F N 1.494 121.259 119.950 -0.308 0.000 2.095 23 F HA -0.180 4.347 4.527 0.000 0.000 0.298 23 F C 2.156 177.848 175.800 -0.181 0.000 1.104 23 F CA 1.244 59.012 58.000 -0.386 0.000 1.232 23 F CB -0.994 37.497 39.000 -0.850 0.000 0.987 23 F HN 0.002 nan 8.300 nan 0.000 0.475 24 Q N 0.347 119.089 119.800 -1.763 0.000 2.344 24 Q HA -0.165 4.175 4.340 0.000 0.000 0.212 24 Q C 1.072 176.737 176.000 -0.558 0.000 0.991 24 Q CA 1.809 56.838 55.803 -1.291 0.000 0.897 24 Q CB -0.345 27.805 28.738 -0.979 0.000 0.915 24 Q HN 0.582 nan 8.270 nan 0.000 0.438 25 L N -1.239 119.747 121.223 -0.395 0.000 3.289 25 L HA 0.544 4.884 4.340 0.000 0.000 0.291 25 L C -0.498 176.249 176.870 -0.205 0.000 1.279 25 L CA -0.002 54.686 54.840 -0.254 0.000 1.025 25 L CB 0.530 42.464 42.059 -0.208 0.000 1.413 25 L HN 0.154 nan 8.230 nan 0.000 0.593 26 A N -1.691 121.012 122.820 -0.194 0.000 3.042 26 A HA 0.660 4.980 4.320 0.000 0.000 0.229 26 A C -1.458 176.025 177.584 -0.167 0.000 1.185 26 A CA -0.352 51.592 52.037 -0.156 0.000 0.844 26 A CB 0.385 19.368 19.000 -0.028 0.000 1.403 26 A HN 0.007 nan 8.150 nan 0.000 0.555 27 Y N 0.830 121.143 120.300 0.022 0.000 2.320 27 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 27 Y C 1.021 176.959 175.900 0.063 0.000 1.055 27 Y CA -0.267 57.855 58.100 0.038 0.000 1.143 27 Y CB 0.895 39.386 38.460 0.050 0.000 1.193 27 Y HN 0.599 nan 8.280 nan 0.000 0.477 28 R N 4.733 125.388 120.500 0.257 0.000 2.457 28 R HA 0.123 4.463 4.340 0.000 0.000 0.335 28 R C -0.873 175.544 176.300 0.195 0.000 1.003 28 R CA 0.455 56.678 56.100 0.206 0.000 1.003 28 R CB -0.495 29.906 30.300 0.169 0.000 0.950 28 R HN 0.844 nan 8.270 nan 0.000 0.428 29 L N 5.971 127.315 121.223 0.202 0.000 2.804 29 L HA 0.138 4.479 4.340 0.000 0.000 0.294 29 L C -0.158 176.808 176.870 0.159 0.000 1.355 29 L CA -0.052 54.884 54.840 0.161 0.000 0.749 29 L CB 0.505 42.668 42.059 0.174 0.000 1.103 29 L HN 0.726 nan 8.230 nan 0.000 0.542 30 Q N -1.038 118.858 119.800 0.160 0.000 2.141 30 Q HA 0.285 4.625 4.340 0.000 0.000 0.248 30 Q C 0.087 176.122 176.000 0.060 0.000 0.834 30 Q CA -0.385 55.502 55.803 0.139 0.000 1.096 30 Q CB 0.711 29.574 28.738 0.208 0.000 1.189 30 Q HN 0.410 nan 8.270 nan 0.000 0.471 31 S N 0.902 116.621 115.700 0.031 0.000 2.617 31 S HA 0.495 4.965 4.470 0.000 0.000 0.269 31 S C -0.136 174.443 174.600 -0.035 0.000 1.292 31 S CA -0.772 57.429 58.200 0.000 0.000 1.010 31 S CB 1.232 64.430 63.200 -0.003 0.000 0.944 31 S HN 0.407 nan 8.310 nan 0.000 0.536 32 R N 1.543 122.024 120.500 -0.031 0.000 2.435 32 R HA 0.440 4.780 4.340 0.000 0.000 0.308 32 R C -2.624 173.656 176.300 -0.034 0.000 0.975 32 R CA -1.493 54.583 56.100 -0.041 0.000 0.867 32 R CB 1.180 31.465 30.300 -0.024 0.000 1.171 32 R HN 0.562 nan 8.270 nan 0.000 0.470 33 P HA 0.139 nan 4.420 nan 0.000 0.272 33 P C 0.194 177.393 177.300 -0.168 0.000 1.254 33 P CA -0.482 62.564 63.100 -0.089 0.000 0.795 33 P CB 0.781 32.448 31.700 -0.056 0.000 1.022 34 R N -0.430 119.857 120.500 -0.355 0.000 2.313 34 R HA 0.363 4.703 4.340 0.000 0.000 0.199 34 R C 0.601 176.567 176.300 -0.556 0.000 0.958 34 R CA 0.492 56.304 56.100 -0.480 0.000 1.047 34 R CB -0.264 29.641 30.300 -0.658 0.000 0.955 34 R HN 0.781 nan 8.270 nan 0.000 0.481 35 G N -0.672 107.895 108.800 -0.387 0.000 2.351 35 G HA2 -0.025 3.935 3.960 0.000 0.000 0.353 35 G HA3 -0.025 3.935 3.960 0.000 0.000 0.353 35 G C -1.503 173.476 174.900 0.132 0.000 1.358 35 G CA -1.106 43.954 45.100 -0.067 0.000 0.995 35 G HN -0.018 nan 8.290 nan 0.000 0.611 36 L N 0.364 121.741 121.223 0.257 0.000 2.325 36 L HA 0.730 5.070 4.340 0.000 0.000 0.279 36 L C 0.767 177.903 176.870 0.444 0.000 1.054 36 L CA -0.649 54.372 54.840 0.303 0.000 0.804 36 L CB 1.604 43.706 42.059 0.072 0.000 1.200 36 L HN 1.051 nan 8.230 nan 0.000 0.436 37 A N 3.528 126.530 122.820 0.303 0.000 2.355 37 A HA 0.742 5.062 4.320 0.000 0.000 0.317 37 A C -1.329 176.134 177.584 -0.202 0.000 1.094 37 A CA -0.457 51.555 52.037 -0.041 0.000 0.764 37 A CB 1.705 20.556 19.000 -0.248 0.000 1.230 37 A HN 0.509 nan 8.150 nan 0.000 0.448 38 L N 2.991 123.903 121.223 -0.518 0.000 2.356 38 L HA 0.689 5.029 4.340 0.000 0.000 0.277 38 L C -0.932 175.759 176.870 -0.299 0.000 0.996 38 L CA -0.188 54.274 54.840 -0.630 0.000 0.822 38 L CB 2.048 43.315 42.059 -1.321 0.000 1.256 38 L HN 0.354 nan 8.230 nan 0.000 0.413 39 V N 6.606 126.465 119.914 -0.093 0.000 2.435 39 V HA 0.256 4.376 4.120 0.000 0.000 0.263 39 V C 0.277 176.452 176.094 0.135 0.000 1.087 39 V CA -0.467 61.870 62.300 0.062 0.000 1.253 39 V CB 0.493 32.390 31.823 0.124 0.000 1.462 39 V HN 0.704 nan 8.190 nan 0.000 0.547 40 L N 3.491 124.730 121.223 0.027 0.000 2.477 40 L HA 0.344 4.684 4.340 0.000 0.000 0.272 40 L C 0.350 177.237 176.870 0.029 0.000 1.157 40 L CA 0.600 55.449 54.840 0.016 0.000 0.889 40 L CB 0.759 42.812 42.059 -0.011 0.000 1.158 40 L HN 0.661 nan 8.230 nan 0.000 0.473 41 S N 3.029 118.705 115.700 -0.041 0.000 2.776 41 S HA 0.475 4.946 4.470 0.000 0.000 0.284 41 S C -0.887 173.633 174.600 -0.133 0.000 1.160 41 S CA -1.137 57.028 58.200 -0.059 0.000 1.051 41 S CB 1.133 64.305 63.200 -0.047 0.000 1.037 41 S HN 0.606 nan 8.310 nan 0.000 0.485 42 N N 2.066 120.729 118.700 -0.062 0.000 2.488 42 N HA 0.460 5.200 4.740 0.000 0.000 0.274 42 N C 0.488 175.931 175.510 -0.113 0.000 1.111 42 N CA -0.589 52.359 53.050 -0.171 0.000 0.974 42 N CB 1.561 39.973 38.487 -0.125 0.000 1.089 42 N HN 0.512 nan 8.380 nan 0.000 0.465 43 V N 1.059 120.812 119.914 -0.268 0.000 3.332 43 V HA 0.103 4.223 4.120 0.000 0.000 0.263 43 V C -0.296 175.927 176.094 0.214 0.000 1.562 43 V CA 0.165 62.452 62.300 -0.022 0.000 1.040 43 V CB -0.202 31.536 31.823 -0.142 0.000 0.857 43 V HN 0.643 nan 8.190 nan 0.000 0.428 44 H N 0.147 119.199 119.070 -0.029 0.000 2.725 44 H HA 0.457 5.013 4.556 0.000 0.000 0.283 44 H C -1.219 174.007 175.328 -0.171 0.000 1.110 44 H CA -0.600 55.454 56.048 0.011 0.000 1.289 44 H CB 0.558 30.265 29.762 -0.090 0.000 1.400 44 H HN 0.195 nan 8.280 nan 0.000 0.493 45 F N 2.536 122.625 119.950 0.231 0.000 2.404 45 F HA 0.097 4.624 4.527 0.000 0.000 0.359 45 F C 1.485 177.326 175.800 0.068 0.000 1.134 45 F CA -0.533 57.543 58.000 0.127 0.000 1.160 45 F CB 0.751 39.812 39.000 0.102 0.000 1.186 45 F HN 0.509 nan 8.300 nan 0.000 0.526 46 T N 0.724 115.347 114.554 0.115 0.000 4.042 46 T HA 0.687 5.037 4.350 0.000 0.000 0.252 46 T C 1.143 175.891 174.700 0.080 0.000 0.951 46 T CA 0.039 62.182 62.100 0.071 0.000 1.528 46 T CB -0.470 68.412 68.868 0.024 0.000 2.404 46 T HN 0.922 nan 8.240 nan 0.000 0.398 47 G N 0.934 109.764 108.800 0.050 0.000 2.681 47 G HA2 -0.223 3.737 3.960 0.000 0.000 0.320 47 G HA3 -0.223 3.737 3.960 0.000 0.000 0.320 47 G C -0.525 174.396 174.900 0.034 0.000 1.339 47 G CA 0.131 45.259 45.100 0.046 0.000 0.916 47 G HN 1.076 nan 8.290 nan 0.000 0.559 48 E N 0.732 120.946 120.200 0.022 0.000 3.024 48 E HA 0.032 4.383 4.350 0.000 0.000 0.224 48 E C 0.764 177.356 176.600 -0.015 0.000 1.135 48 E CA 0.485 56.886 56.400 0.002 0.000 0.934 48 E CB 0.230 29.929 29.700 -0.003 0.000 0.977 48 E HN 0.364 nan 8.360 nan 0.000 0.537 49 K N 3.909 124.305 120.400 -0.006 0.000 2.255 49 K HA -0.135 4.185 4.320 0.000 0.000 0.269 49 K C 0.653 177.226 176.600 -0.045 0.000 1.158 49 K CA 0.663 56.944 56.287 -0.010 0.000 1.155 49 K CB -0.111 32.389 32.500 -0.001 0.000 0.889 49 K HN 0.721 nan 8.250 nan 0.000 0.440 50 E N 3.233 123.379 120.200 -0.090 0.000 2.614 50 E HA 0.031 4.381 4.350 0.000 0.000 0.201 50 E C -0.038 176.434 176.600 -0.214 0.000 0.889 50 E CA -0.163 56.153 56.400 -0.139 0.000 1.564 50 E CB 0.014 29.613 29.700 -0.167 0.000 1.623 50 E HN 0.241 nan 8.360 nan 0.000 0.898 51 L N 3.495 124.548 121.223 -0.283 0.000 2.289 51 L HA 0.399 4.739 4.340 0.000 0.000 0.285 51 L C 0.521 177.262 176.870 -0.215 0.000 1.049 51 L CA -0.989 53.577 54.840 -0.456 0.000 0.804 51 L CB 1.428 42.981 42.059 -0.843 0.000 1.195 51 L HN 0.211 nan 8.230 nan 0.000 0.428 52 E N 2.599 122.694 120.200 -0.175 0.000 2.766 52 E HA 0.036 4.386 4.350 0.000 0.000 0.261 52 E C -0.700 176.065 176.600 0.274 0.000 1.427 52 E CA -0.406 56.030 56.400 0.061 0.000 1.085 52 E CB 0.471 30.206 29.700 0.058 0.000 1.074 52 E HN 0.376 nan 8.360 nan 0.000 0.651 53 F N 1.020 121.079 119.950 0.181 0.000 2.371 53 F HA 0.332 4.859 4.527 0.000 0.000 0.363 53 F C -0.095 175.850 175.800 0.241 0.000 1.122 53 F CA -1.061 57.096 58.000 0.262 0.000 1.129 53 F CB 0.579 39.693 39.000 0.191 0.000 1.173 53 F HN 0.302 nan 8.300 nan 0.000 0.489 54 R N 4.864 125.362 120.500 -0.002 0.000 2.498 54 R HA 0.058 4.398 4.340 0.000 0.000 0.334 54 R C 0.371 176.242 176.300 -0.716 0.000 1.106 54 R CA 0.277 56.208 56.100 -0.283 0.000 0.995 54 R CB -0.225 29.962 30.300 -0.187 0.000 0.989 54 R HN 0.838 nan 8.270 nan 0.000 0.455 55 S N 0.959 116.173 115.700 -0.810 0.000 2.614 55 S HA 0.311 4.781 4.470 0.000 0.000 0.265 55 S C 1.343 175.763 174.600 -0.299 0.000 1.303 55 S CA -0.073 57.694 58.200 -0.721 0.000 1.000 55 S CB 1.630 64.573 63.200 -0.428 0.000 0.935 55 S HN 0.781 nan 8.310 nan 0.000 0.551 56 G N 0.880 109.587 108.800 -0.154 0.000 2.196 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.268 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.268 56 G C 0.993 175.857 174.900 -0.060 0.000 0.975 56 G CA 0.561 45.618 45.100 -0.071 0.000 0.648 56 G HN 1.550 nan 8.290 nan 0.000 0.538 57 G N -0.125 108.620 108.800 -0.091 0.000 2.509 57 G HA2 0.126 4.086 3.960 0.000 0.000 0.218 57 G HA3 0.126 4.086 3.960 0.000 0.000 0.218 57 G C 1.088 175.994 174.900 0.010 0.000 1.124 57 G CA 1.558 46.627 45.100 -0.052 0.000 0.776 57 G HN 0.546 nan 8.290 nan 0.000 0.547 58 D N -0.288 120.133 120.400 0.035 0.000 2.213 58 D HA 0.010 4.650 4.640 0.000 0.000 0.205 58 D C 2.583 178.932 176.300 0.083 0.000 0.961 58 D CA 0.192 54.240 54.000 0.080 0.000 0.853 58 D CB 0.184 41.041 40.800 0.096 0.000 0.967 58 D HN 0.190 nan 8.370 nan 0.000 0.496 59 V N 1.149 121.086 119.914 0.038 0.000 2.323 59 V HA -0.195 3.925 4.120 0.000 0.000 0.244 59 V C 1.648 177.739 176.094 -0.004 0.000 1.041 59 V CA 1.609 63.916 62.300 0.011 0.000 1.025 59 V CB -0.398 31.420 31.823 -0.008 0.000 0.656 59 V HN 0.106 nan 8.190 nan 0.000 0.451 60 D N -0.601 119.798 120.400 -0.001 0.000 2.092 60 D HA -0.224 4.416 4.640 0.000 0.000 0.193 60 D C 2.073 178.376 176.300 0.004 0.000 0.994 60 D CA 1.994 55.984 54.000 -0.016 0.000 0.828 60 D CB -0.447 40.349 40.800 -0.006 0.000 0.963 60 D HN 0.600 nan 8.370 nan 0.000 0.450 61 H N 0.431 119.476 119.070 -0.041 0.000 2.319 61 H HA -0.072 4.484 4.556 0.000 0.000 0.297 61 H C 2.023 177.332 175.328 -0.033 0.000 1.097 61 H CA 2.211 58.243 56.048 -0.026 0.000 1.285 61 H CB -0.178 29.574 29.762 -0.017 0.000 1.368 61 H HN -0.061 nan 8.280 nan 0.000 0.495 62 S N -0.897 114.756 115.700 -0.077 0.000 2.345 62 S HA -0.157 4.313 4.470 0.000 0.000 0.220 62 S C 2.178 176.681 174.600 -0.161 0.000 1.031 62 S CA 1.502 59.621 58.200 -0.136 0.000 0.996 62 S CB -0.432 62.743 63.200 -0.042 0.000 0.882 62 S HN 0.611 nan 8.310 nan 0.000 0.445 63 T N 2.959 117.431 114.554 -0.136 0.000 2.685 63 T HA -0.097 4.253 4.350 0.000 0.000 0.268 63 T C 1.711 176.244 174.700 -0.278 0.000 1.034 63 T CA 1.182 63.178 62.100 -0.173 0.000 1.149 63 T CB -0.456 68.322 68.868 -0.151 0.000 0.860 63 T HN 0.228 nan 8.240 nan 0.000 0.449 64 L N 0.338 121.372 121.223 -0.315 0.000 2.044 64 L HA -0.047 4.293 4.340 0.000 0.000 0.205 64 L C 2.707 179.326 176.870 -0.418 0.000 1.075 64 L CA 0.752 55.279 54.840 -0.521 0.000 0.747 64 L CB -0.563 41.302 42.059 -0.323 0.000 0.903 64 L HN 0.142 nan 8.230 nan 0.000 0.435 65 V N -0.327 119.446 119.914 -0.235 0.000 2.282 65 V HA -0.338 3.782 4.120 0.000 0.000 0.249 65 V C 2.549 178.593 176.094 -0.083 0.000 1.057 65 V CA 2.485 64.713 62.300 -0.120 0.000 1.032 65 V CB -0.932 30.754 31.823 -0.228 0.000 0.645 65 V HN 0.491 nan 8.190 nan 0.000 0.447 66 T N 0.491 114.964 114.554 -0.136 0.000 2.643 66 T HA -0.211 4.140 4.350 0.000 0.000 0.264 66 T C 1.917 176.548 174.700 -0.115 0.000 1.045 66 T CA 1.952 63.993 62.100 -0.098 0.000 1.155 66 T CB -0.470 68.335 68.868 -0.104 0.000 0.863 66 T HN 0.311 nan 8.240 nan 0.000 0.420 67 L N 0.817 121.896 121.223 -0.239 0.000 1.997 67 L HA -0.115 4.225 4.340 0.000 0.000 0.216 67 L C 1.955 178.701 176.870 -0.207 0.000 1.074 67 L CA 1.934 56.593 54.840 -0.302 0.000 0.763 67 L CB -1.077 40.658 42.059 -0.540 0.000 0.890 67 L HN 0.180 nan 8.230 nan 0.000 0.434 68 F N -0.051 119.829 119.950 -0.116 0.000 2.365 68 F HA -0.100 4.427 4.527 0.000 0.000 0.300 68 F C 2.514 178.347 175.800 0.056 0.000 1.090 68 F CA 1.300 59.236 58.000 -0.106 0.000 1.408 68 F CB -0.823 38.079 39.000 -0.164 0.000 1.060 68 F HN 0.197 nan 8.300 nan 0.000 0.534 69 K N 0.518 121.032 120.400 0.191 0.000 2.116 69 K HA -0.021 4.299 4.320 0.000 0.000 0.203 69 K C 1.813 178.491 176.600 0.130 0.000 1.052 69 K CA 0.774 57.157 56.287 0.159 0.000 0.952 69 K CB -0.088 32.464 32.500 0.086 0.000 0.729 69 K HN 0.254 nan 8.250 nan 0.000 0.446 70 L N 0.886 122.159 121.223 0.082 0.000 2.478 70 L HA -0.015 4.325 4.340 0.000 0.000 0.223 70 L C 1.746 178.676 176.870 0.100 0.000 1.140 70 L CA 0.276 55.153 54.840 0.061 0.000 0.842 70 L CB -0.059 42.008 42.059 0.013 0.000 0.953 70 L HN 0.142 nan 8.230 nan 0.000 0.452 71 L N 0.076 121.405 121.223 0.177 0.000 2.591 71 L HA 0.173 4.513 4.340 0.000 0.000 0.228 71 L C 1.080 178.142 176.870 0.320 0.000 1.133 71 L CA 0.386 55.382 54.840 0.260 0.000 0.880 71 L CB -0.100 42.153 42.059 0.323 0.000 1.033 71 L HN 0.434 nan 8.230 nan 0.000 0.450 72 G N -0.684 108.267 108.800 0.251 0.000 2.255 72 G HA2 -0.282 3.678 3.960 0.000 0.000 0.239 72 G HA3 -0.282 3.678 3.960 0.000 0.000 0.239 72 G C -0.574 174.330 174.900 0.006 0.000 1.083 72 G CA -0.628 44.536 45.100 0.106 0.000 0.826 72 G HN 0.166 nan 8.290 nan 0.000 0.493 73 Y N 0.060 120.419 120.300 0.098 0.000 2.350 73 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 73 Y C 0.304 176.272 175.900 0.113 0.000 0.961 73 Y CA -1.597 56.564 58.100 0.101 0.000 1.100 73 Y CB 1.671 40.190 38.460 0.099 0.000 1.179 73 Y HN 0.193 nan 8.280 nan 0.000 0.454 74 D N 3.915 124.441 120.400 0.210 0.000 2.385 74 D HA 0.039 4.679 4.640 0.000 0.000 0.260 74 D C -0.576 175.927 176.300 0.339 0.000 1.326 74 D CA 0.334 54.465 54.000 0.218 0.000 1.023 74 D CB 0.340 41.248 40.800 0.179 0.000 1.083 74 D HN 0.390 nan 8.370 nan 0.000 0.517 75 V N 4.857 124.955 119.914 0.306 0.000 2.509 75 V HA 0.335 4.456 4.120 0.000 0.000 0.284 75 V C -0.395 175.933 176.094 0.389 0.000 1.047 75 V CA -0.323 62.164 62.300 0.311 0.000 0.952 75 V CB 1.236 33.185 31.823 0.209 0.000 0.988 75 V HN 0.528 nan 8.190 nan 0.000 0.469 76 H N 4.055 123.179 119.070 0.089 0.000 2.850 76 H HA 0.870 5.426 4.556 0.000 0.000 0.297 76 H C -0.610 174.731 175.328 0.021 0.000 1.508 76 H CA -0.471 55.617 56.048 0.067 0.000 1.513 76 H CB 2.134 31.956 29.762 0.099 0.000 1.803 76 H HN 0.795 nan 8.280 nan 0.000 0.830 77 V N -0.934 119.084 119.914 0.174 0.000 3.167 77 V HA 0.507 4.628 4.120 0.000 0.000 0.293 77 V C -1.435 174.718 176.094 0.099 0.000 1.379 77 V CA -1.008 61.380 62.300 0.147 0.000 1.019 77 V CB 2.092 34.037 31.823 0.203 0.000 1.115 77 V HN 0.507 nan 8.190 nan 0.000 0.442 78 L N 1.284 122.549 121.223 0.069 0.000 2.505 78 L HA 0.826 5.166 4.340 0.000 0.000 0.259 78 L C -1.116 175.716 176.870 -0.063 0.000 0.952 78 L CA -0.203 54.642 54.840 0.008 0.000 0.840 78 L CB 2.443 44.504 42.059 0.004 0.000 1.358 78 L HN 0.910 nan 8.230 nan 0.000 0.409 79 C N -0.170 119.073 119.300 -0.095 0.000 2.802 79 C HA 0.393 4.853 4.460 0.000 0.000 0.307 79 C C -0.763 174.137 174.990 -0.150 0.000 1.222 79 C CA -0.890 58.021 59.018 -0.178 0.000 1.580 79 C CB 1.985 29.594 27.740 -0.219 0.000 2.119 79 C HN 0.929 nan 8.230 nan 0.000 0.479 80 D N 2.581 122.855 120.400 -0.209 0.000 2.980 80 D HA -0.138 4.502 4.640 0.000 0.000 0.218 80 D C -0.088 176.127 176.300 -0.141 0.000 1.225 80 D CA 1.160 55.028 54.000 -0.220 0.000 0.804 80 D CB -0.161 40.531 40.800 -0.180 0.000 0.906 80 D HN 0.537 nan 8.370 nan 0.000 0.396 81 Q N 0.069 119.798 119.800 -0.120 0.000 2.297 81 Q HA 0.529 4.869 4.340 0.000 0.000 0.269 81 Q C 0.785 176.762 176.000 -0.037 0.000 1.051 81 Q CA -0.567 55.201 55.803 -0.057 0.000 0.869 81 Q CB 1.738 30.460 28.738 -0.026 0.000 1.346 81 Q HN 0.419 nan 8.270 nan 0.000 0.457 82 T N -3.015 111.538 114.554 -0.002 0.000 2.928 82 T HA 0.543 4.893 4.350 0.000 0.000 0.284 82 T C 1.208 175.938 174.700 0.050 0.000 1.008 82 T CA -0.090 62.027 62.100 0.029 0.000 1.057 82 T CB 1.326 70.211 68.868 0.028 0.000 1.018 82 T HN 0.572 nan 8.240 nan 0.000 0.493 83 A N 1.073 123.940 122.820 0.079 0.000 1.881 83 A HA -0.251 4.069 4.320 0.000 0.000 0.219 83 A C 2.363 179.976 177.584 0.049 0.000 1.215 83 A CA 2.392 54.473 52.037 0.074 0.000 0.648 83 A CB -1.444 17.606 19.000 0.084 0.000 0.832 83 A HN 0.993 nan 8.150 nan 0.000 0.455 84 Q N -0.761 119.065 119.800 0.044 0.000 2.096 84 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 84 Q C 2.033 178.053 176.000 0.033 0.000 0.982 84 Q CA 1.915 57.739 55.803 0.035 0.000 0.850 84 Q CB -0.179 28.577 28.738 0.031 0.000 0.901 84 Q HN 0.815 nan 8.270 nan 0.000 0.422 85 E N -0.178 120.041 120.200 0.031 0.000 2.118 85 E HA -0.207 4.143 4.350 0.000 0.000 0.195 85 E C 2.094 178.715 176.600 0.035 0.000 0.992 85 E CA 1.358 57.775 56.400 0.029 0.000 0.804 85 E CB -0.075 29.637 29.700 0.020 0.000 0.741 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 M N 0.373 119.995 119.600 0.037 0.000 2.064 86 M HA -0.219 4.261 4.480 0.000 0.000 0.260 86 M C 2.618 178.951 176.300 0.055 0.000 1.073 86 M CA 1.525 56.852 55.300 0.044 0.000 1.124 86 M CB -0.436 32.191 32.600 0.044 0.000 1.326 86 M HN 0.079 nan 8.290 nan 0.000 0.410 87 Q N 0.645 120.473 119.800 0.047 0.000 2.181 87 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 87 Q C 1.790 177.818 176.000 0.046 0.000 0.980 87 Q CA 1.768 57.598 55.803 0.046 0.000 0.862 87 Q CB -0.008 28.749 28.738 0.032 0.000 0.905 87 Q HN 0.552 nan 8.270 nan 0.000 0.429 88 E N 0.092 120.317 120.200 0.042 0.000 2.028 88 E HA -0.153 4.197 4.350 0.000 0.000 0.190 88 E C 1.745 178.376 176.600 0.052 0.000 0.984 88 E CA 1.047 57.471 56.400 0.039 0.000 0.800 88 E CB 0.190 29.910 29.700 0.033 0.000 0.758 88 E HN 0.249 nan 8.360 nan 0.000 0.448 89 K N 0.077 120.515 120.400 0.063 0.000 2.296 89 K HA -0.007 4.313 4.320 0.000 0.000 0.200 89 K C 2.125 178.804 176.600 0.131 0.000 1.048 89 K CA 0.313 56.653 56.287 0.088 0.000 0.966 89 K CB 0.137 32.683 32.500 0.076 0.000 0.754 89 K HN 0.170 nan 8.250 nan 0.000 0.466 90 L N 0.936 122.233 121.223 0.123 0.000 2.072 90 L HA -0.182 4.158 4.340 0.000 0.000 0.205 90 L C 2.771 179.721 176.870 0.133 0.000 1.079 90 L CA 1.202 56.155 54.840 0.189 0.000 0.752 90 L CB -0.216 41.959 42.059 0.194 0.000 0.906 90 L HN 0.267 nan 8.230 nan 0.000 0.436 91 Q N -0.024 119.805 119.800 0.049 0.000 2.170 91 Q HA -0.215 4.125 4.340 0.000 0.000 0.203 91 Q C 1.857 177.842 176.000 -0.025 0.000 0.976 91 Q CA 1.526 57.307 55.803 -0.037 0.000 0.858 91 Q CB 0.109 28.836 28.738 -0.018 0.000 0.907 91 Q HN 0.500 nan 8.270 nan 0.000 0.433 92 N N 0.057 118.786 118.700 0.048 0.000 2.106 92 N HA -0.151 4.589 4.740 0.000 0.000 0.188 92 N C 1.535 177.098 175.510 0.088 0.000 1.029 92 N CA 1.136 54.221 53.050 0.059 0.000 0.848 92 N CB -0.537 38.003 38.487 0.088 0.000 1.007 92 N HN 0.263 nan 8.380 nan 0.000 0.423 93 F N 2.089 122.056 119.950 0.028 0.000 2.161 93 F HA -0.152 4.375 4.527 0.000 0.000 0.300 93 F C 2.225 178.094 175.800 0.114 0.000 1.089 93 F CA 1.333 59.375 58.000 0.069 0.000 1.282 93 F CB -0.343 38.721 39.000 0.106 0.000 1.010 93 F HN 0.030 nan 8.300 nan 0.000 0.485 94 A N -0.359 122.401 122.820 -0.100 0.000 1.969 94 A HA -0.161 4.159 4.320 0.000 0.000 0.218 94 A C 2.101 179.577 177.584 -0.180 0.000 1.169 94 A CA 1.486 53.258 52.037 -0.442 0.000 0.635 94 A CB -0.507 17.935 19.000 -0.929 0.000 0.810 94 A HN 0.485 nan 8.150 nan 0.000 0.445 95 Q N -0.266 119.469 119.800 -0.108 0.000 2.163 95 Q HA 0.142 4.482 4.340 0.000 0.000 0.198 95 Q C 0.514 176.487 176.000 -0.044 0.000 0.954 95 Q CA 0.051 55.821 55.803 -0.055 0.000 0.851 95 Q CB -0.585 28.123 28.738 -0.050 0.000 0.928 95 Q HN 0.650 nan 8.270 nan 0.000 0.459 96 L N 4.741 125.897 121.223 -0.112 0.000 2.987 96 L HA -0.163 4.177 4.340 0.000 0.000 0.308 96 L C -1.008 175.734 176.870 -0.214 0.000 1.140 96 L CA -0.454 54.268 54.840 -0.196 0.000 0.889 96 L CB -0.316 41.531 42.059 -0.352 0.000 1.285 96 L HN 0.107 nan 8.230 nan 0.000 0.500 97 P HA -0.245 nan 4.420 nan 0.000 0.222 97 P C 1.220 178.455 177.300 -0.107 0.000 1.142 97 P CA 1.619 64.670 63.100 -0.083 0.000 0.788 97 P CB 0.223 31.891 31.700 -0.053 0.000 0.767 98 A N 0.547 123.249 122.820 -0.196 0.000 1.908 98 A HA -0.228 4.092 4.320 0.000 0.000 0.218 98 A C 2.126 179.623 177.584 -0.144 0.000 1.181 98 A CA 1.392 53.321 52.037 -0.181 0.000 0.627 98 A CB -1.810 17.056 19.000 -0.223 0.000 0.818 98 A HN 0.201 nan 8.150 nan 0.000 0.445 99 H N 0.118 119.130 119.070 -0.096 0.000 2.472 99 H HA -0.163 4.393 4.556 0.000 0.000 0.296 99 H C 2.113 177.412 175.328 -0.048 0.000 1.120 99 H CA 1.721 57.717 56.048 -0.086 0.000 1.250 99 H CB -0.275 29.420 29.762 -0.111 0.000 1.366 99 H HN 0.577 nan 8.280 nan 0.000 0.524 100 R N -0.198 120.339 120.500 0.061 0.000 2.120 100 R HA -0.064 4.276 4.340 0.000 0.000 0.234 100 R C 2.393 178.709 176.300 0.027 0.000 1.123 100 R CA 1.251 57.373 56.100 0.036 0.000 0.975 100 R CB -0.218 30.091 30.300 0.015 0.000 0.866 100 R HN 0.167 nan 8.270 nan 0.000 0.446 101 V N 1.333 121.257 119.914 0.016 0.000 3.174 101 V HA -0.022 4.098 4.120 0.000 0.000 0.254 101 V C 0.900 177.003 176.094 0.015 0.000 1.120 101 V CA 0.962 63.269 62.300 0.011 0.000 1.114 101 V CB 0.129 31.951 31.823 -0.001 0.000 0.756 101 V HN 0.413 nan 8.190 nan 0.000 0.467 102 T N -2.258 112.309 114.554 0.022 0.000 2.788 102 T HA 0.192 4.542 4.350 0.000 0.000 0.287 102 T C 0.434 175.149 174.700 0.026 0.000 1.007 102 T CA 0.013 62.123 62.100 0.017 0.000 1.005 102 T CB 1.044 69.932 68.868 0.034 0.000 1.012 102 T HN 0.310 nan 8.240 nan 0.000 0.530 103 D N -0.098 120.310 120.400 0.012 0.000 2.398 103 D HA 0.211 4.851 4.640 0.000 0.000 0.210 103 D C 0.612 176.917 176.300 0.009 0.000 1.094 103 D CA 0.200 54.215 54.000 0.024 0.000 0.839 103 D CB 0.490 41.319 40.800 0.048 0.000 0.963 103 D HN 0.732 nan 8.370 nan 0.000 0.506 104 S N -1.186 114.526 115.700 0.020 0.000 2.661 104 S HA 0.532 5.002 4.470 0.000 0.000 0.268 104 S C -1.300 173.356 174.600 0.093 0.000 1.162 104 S CA -0.942 57.277 58.200 0.032 0.000 0.817 104 S CB 2.407 65.663 63.200 0.093 0.000 1.141 104 S HN 0.071 nan 8.310 nan 0.000 0.477 105 C N 1.103 120.436 119.300 0.056 0.000 2.880 105 C HA 0.809 5.269 4.460 0.000 0.000 0.320 105 C C -1.549 173.370 174.990 -0.118 0.000 1.176 105 C CA -0.524 58.515 59.018 0.036 0.000 1.390 105 C CB -0.063 27.621 27.740 -0.094 0.000 1.846 105 C HN 0.885 nan 8.230 nan 0.000 0.478 106 I N 4.599 125.072 120.570 -0.162 0.000 2.608 106 I HA 0.720 4.890 4.170 0.000 0.000 0.295 106 I C -0.873 174.944 176.117 -0.499 0.000 1.049 106 I CA -0.695 60.337 61.300 -0.447 0.000 1.063 106 I CB 2.227 39.765 38.000 -0.771 0.000 1.248 106 I HN 0.385 nan 8.210 nan 0.000 0.424 107 V N 4.348 123.903 119.914 -0.598 0.000 2.655 107 V HA 0.583 4.703 4.120 0.000 0.000 0.301 107 V C -0.541 175.409 176.094 -0.239 0.000 1.082 107 V CA -0.489 61.503 62.300 -0.513 0.000 0.899 107 V CB 1.845 33.245 31.823 -0.706 0.000 1.014 107 V HN 0.815 nan 8.190 nan 0.000 0.429 108 A N 6.325 129.086 122.820 -0.099 0.000 2.303 108 A HA 0.919 5.239 4.320 0.000 0.000 0.320 108 A C -0.985 176.649 177.584 0.084 0.000 1.192 108 A CA -0.448 51.666 52.037 0.128 0.000 0.821 108 A CB 0.845 20.007 19.000 0.271 0.000 1.188 108 A HN 0.792 nan 8.150 nan 0.000 0.492 109 L N 3.455 124.743 121.223 0.109 0.000 2.294 109 L HA 0.483 4.823 4.340 0.000 0.000 0.283 109 L C -1.401 175.526 176.870 0.095 0.000 1.015 109 L CA -0.559 54.330 54.840 0.080 0.000 0.831 109 L CB 1.269 43.365 42.059 0.062 0.000 1.217 109 L HN 0.541 nan 8.230 nan 0.000 0.420 110 L N 3.339 124.614 121.223 0.086 0.000 2.349 110 L HA 0.789 5.129 4.340 0.000 0.000 0.278 110 L C 0.015 176.932 176.870 0.078 0.000 0.996 110 L CA 0.123 55.008 54.840 0.075 0.000 0.825 110 L CB 1.725 43.826 42.059 0.071 0.000 1.243 110 L HN 0.620 nan 8.230 nan 0.000 0.412 111 S N 0.130 115.879 115.700 0.082 0.000 2.655 111 S HA 0.459 4.929 4.470 0.000 0.000 0.273 111 S C -1.387 173.253 174.600 0.066 0.000 1.177 111 S CA -0.693 57.611 58.200 0.174 0.000 0.918 111 S CB 0.618 64.004 63.200 0.311 0.000 1.217 111 S HN 0.624 nan 8.310 nan 0.000 0.492 112 H N -0.102 119.050 119.070 0.136 0.000 2.508 112 H HA 0.693 5.249 4.556 0.000 0.000 0.358 112 H C 0.604 176.020 175.328 0.147 0.000 1.212 112 H CA 0.863 56.910 56.048 -0.002 0.000 1.356 112 H CB 1.141 30.697 29.762 -0.343 0.000 1.525 112 H HN 0.963 nan 8.280 nan 0.000 0.578 113 G N -0.682 108.298 108.800 0.299 0.000 2.489 113 G HA2 0.451 4.411 3.960 0.000 0.000 0.305 113 G HA3 0.451 4.411 3.960 0.000 0.000 0.305 113 G C -1.157 173.746 174.900 0.005 0.000 1.311 113 G CA 0.026 45.165 45.100 0.064 0.000 0.813 113 G HN 0.653 nan 8.290 nan 0.000 0.480 114 V N -3.960 115.883 119.914 -0.118 0.000 3.202 114 V HA 0.795 4.915 4.120 0.000 0.000 0.306 114 V C -0.446 175.609 176.094 -0.065 0.000 1.283 114 V CA -1.149 61.107 62.300 -0.073 0.000 1.065 114 V CB 1.693 33.447 31.823 -0.115 0.000 1.079 114 V HN 0.743 nan 8.190 nan 0.000 0.448 115 E N 0.795 120.972 120.200 -0.037 0.000 2.585 115 E HA 0.281 4.631 4.350 0.000 0.000 0.252 115 E C 1.286 177.861 176.600 -0.041 0.000 0.981 115 E CA 1.913 58.297 56.400 -0.026 0.000 0.943 115 E CB 0.392 30.083 29.700 -0.015 0.000 0.923 115 E HN 1.671 nan 8.360 nan 0.000 0.486 116 G N 2.469 111.251 108.800 -0.030 0.000 2.234 116 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 116 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 116 G C 0.275 175.133 174.900 -0.070 0.000 0.987 116 G CA 0.487 45.566 45.100 -0.035 0.000 0.625 116 G HN 0.942 nan 8.290 nan 0.000 0.532 117 A N -0.695 122.066 122.820 -0.098 0.000 2.593 117 A HA 0.879 5.199 4.320 0.000 0.000 0.290 117 A C -0.510 176.983 177.584 -0.151 0.000 1.126 117 A CA -0.243 51.716 52.037 -0.130 0.000 0.695 117 A CB 1.114 20.024 19.000 -0.150 0.000 1.290 117 A HN 1.696 nan 8.150 nan 0.000 0.414 118 I N -2.216 118.281 120.570 -0.123 0.000 2.646 118 I HA 0.742 4.912 4.170 0.000 0.000 0.299 118 I C -1.278 174.818 176.117 -0.034 0.000 1.036 118 I CA -0.870 60.394 61.300 -0.060 0.000 1.074 118 I CB 1.521 39.538 38.000 0.028 0.000 1.258 118 I HN 0.569 nan 8.210 nan 0.000 0.430 119 Y N 2.793 123.169 120.300 0.128 0.000 2.304 119 Y HA 0.622 5.172 4.550 0.000 0.000 0.327 119 Y C 1.049 177.150 175.900 0.336 0.000 1.209 119 Y CA 0.171 58.386 58.100 0.191 0.000 1.299 119 Y CB 1.612 40.155 38.460 0.138 0.000 1.249 119 Y HN 0.784 nan 8.280 nan 0.000 0.519 120 G N 0.261 109.350 108.800 0.481 0.000 2.491 120 G HA2 0.403 4.363 3.960 0.000 0.000 0.327 120 G HA3 0.403 4.363 3.960 0.000 0.000 0.327 120 G C 0.648 175.726 174.900 0.297 0.000 1.189 120 G CA -0.428 44.852 45.100 0.301 0.000 0.956 120 G HN 0.736 nan 8.290 nan 0.000 0.491 121 V N -1.567 118.282 119.914 -0.110 0.000 2.828 121 V HA -0.148 3.972 4.120 0.000 0.000 0.260 121 V C 1.835 177.947 176.094 0.030 0.000 1.101 121 V CA 2.355 64.451 62.300 -0.340 0.000 1.123 121 V CB -0.424 31.175 31.823 -0.373 0.000 0.704 121 V HN 0.734 nan 8.190 nan 0.000 0.493 122 D N 1.244 121.693 120.400 0.083 0.000 2.264 122 D HA -0.022 4.618 4.640 0.000 0.000 0.208 122 D C 1.878 178.262 176.300 0.139 0.000 0.966 122 D CA 1.565 55.623 54.000 0.096 0.000 0.864 122 D CB 0.061 40.913 40.800 0.086 0.000 0.933 122 D HN 0.776 nan 8.370 nan 0.000 0.499 123 G N 0.760 109.695 108.800 0.225 0.000 2.217 123 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 123 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 123 G C 0.453 175.513 174.900 0.267 0.000 0.990 123 G CA 0.365 45.568 45.100 0.172 0.000 0.627 123 G HN 0.409 nan 8.290 nan 0.000 0.522 124 K N 0.010 120.562 120.400 0.252 0.000 2.090 124 K HA 0.734 5.054 4.320 0.000 0.000 0.249 124 K C 0.448 177.189 176.600 0.236 0.000 0.995 124 K CA -0.608 55.812 56.287 0.221 0.000 0.914 124 K CB 1.028 33.604 32.500 0.126 0.000 1.057 124 K HN 0.180 nan 8.250 nan 0.000 0.462 125 L N 1.718 123.005 121.223 0.106 0.000 2.387 125 L HA 0.481 4.821 4.340 0.000 0.000 0.266 125 L C -0.799 176.065 176.870 -0.010 0.000 1.059 125 L CA -1.075 53.751 54.840 -0.024 0.000 0.801 125 L CB 0.951 42.918 42.059 -0.153 0.000 1.223 125 L HN 0.373 nan 8.230 nan 0.000 0.456 126 L N 1.781 122.980 121.223 -0.040 0.000 2.457 126 L HA 0.322 4.662 4.340 0.000 0.000 0.266 126 L C -0.657 176.174 176.870 -0.066 0.000 0.979 126 L CA -0.356 54.467 54.840 -0.029 0.000 0.857 126 L CB 1.397 43.454 42.059 -0.003 0.000 1.213 126 L HN 0.414 nan 8.230 nan 0.000 0.418 127 Q N 4.717 124.479 119.800 -0.063 0.000 2.263 127 Q HA 0.081 4.421 4.340 0.000 0.000 0.289 127 Q C 1.139 177.065 176.000 -0.122 0.000 1.061 127 Q CA 0.353 56.108 55.803 -0.079 0.000 0.927 127 Q CB 1.236 29.944 28.738 -0.050 0.000 1.154 127 Q HN 0.824 nan 8.270 nan 0.000 0.378 128 L N 1.860 122.983 121.223 -0.167 0.000 2.191 128 L HA -0.264 4.076 4.340 0.000 0.000 0.212 128 L C 2.119 178.728 176.870 -0.435 0.000 1.103 128 L CA 1.019 55.648 54.840 -0.351 0.000 0.769 128 L CB -0.141 41.735 42.059 -0.305 0.000 0.908 128 L HN 0.593 nan 8.230 nan 0.000 0.438 129 Q N -0.016 119.703 119.800 -0.134 0.000 2.167 129 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 129 Q C 2.092 178.088 176.000 -0.008 0.000 0.970 129 Q CA 1.320 57.135 55.803 0.019 0.000 0.855 129 Q CB 0.061 28.827 28.738 0.046 0.000 0.911 129 Q HN 0.386 nan 8.270 nan 0.000 0.438 130 E N -0.760 119.410 120.200 -0.050 0.000 2.106 130 E HA -0.109 4.241 4.350 0.000 0.000 0.192 130 E C 2.058 178.655 176.600 -0.005 0.000 0.984 130 E CA 1.002 57.394 56.400 -0.013 0.000 0.806 130 E CB -0.279 29.412 29.700 -0.016 0.000 0.750 130 E HN 0.222 nan 8.360 nan 0.000 0.458 131 V N 1.305 121.155 119.914 -0.107 0.000 2.255 131 V HA -0.260 3.860 4.120 0.000 0.000 0.247 131 V C 2.215 178.382 176.094 0.122 0.000 1.051 131 V CA 1.859 64.127 62.300 -0.052 0.000 1.018 131 V CB -0.696 30.959 31.823 -0.280 0.000 0.641 131 V HN 0.072 nan 8.190 nan 0.000 0.445 132 F N 0.242 120.222 119.950 0.049 0.000 2.095 132 F HA -0.218 4.309 4.527 0.000 0.000 0.298 132 F C 2.606 178.486 175.800 0.132 0.000 1.104 132 F CA 1.672 59.642 58.000 -0.049 0.000 1.232 132 F CB -1.226 37.602 39.000 -0.285 0.000 0.987 132 F HN 0.159 nan 8.300 nan 0.000 0.475 133 Q N 0.717 120.670 119.800 0.254 0.000 2.096 133 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 133 Q C 2.188 178.288 176.000 0.167 0.000 0.993 133 Q CA 1.943 57.845 55.803 0.166 0.000 0.862 133 Q CB -0.426 28.370 28.738 0.097 0.000 0.915 133 Q HN 0.466 nan 8.270 nan 0.000 0.416 134 L N -0.627 120.704 121.223 0.180 0.000 2.263 134 L HA -0.177 4.163 4.340 0.000 0.000 0.216 134 L C 1.236 178.053 176.870 -0.088 0.000 1.111 134 L CA 0.922 55.777 54.840 0.025 0.000 0.773 134 L CB -0.271 41.764 42.059 -0.040 0.000 0.906 134 L HN 0.223 nan 8.230 nan 0.000 0.439 135 F N -0.901 119.138 119.950 0.148 0.000 2.654 135 F HA 0.099 4.626 4.527 0.000 0.000 0.303 135 F C 1.141 176.993 175.800 0.087 0.000 1.099 135 F CA -1.419 56.659 58.000 0.130 0.000 1.270 135 F CB -0.350 38.808 39.000 0.263 0.000 1.024 135 F HN 0.123 nan 8.300 nan 0.000 0.548 136 D N -1.058 119.468 120.400 0.210 0.000 2.325 136 D HA -0.047 4.593 4.640 0.000 0.000 0.262 136 D C 0.947 177.291 176.300 0.074 0.000 1.263 136 D CA -0.080 53.994 54.000 0.122 0.000 1.020 136 D CB 0.267 41.117 40.800 0.084 0.000 1.117 136 D HN -0.173 nan 8.370 nan 0.000 0.545 137 N N -0.990 117.739 118.700 0.047 0.000 2.467 137 N HA 0.084 4.824 4.740 0.000 0.000 0.184 137 N C 0.956 176.479 175.510 0.022 0.000 1.106 137 N CA 0.774 53.842 53.050 0.031 0.000 0.892 137 N CB 0.041 38.542 38.487 0.025 0.000 0.969 137 N HN 0.521 nan 8.380 nan 0.000 0.454 138 A N 1.386 124.219 122.820 0.022 0.000 1.982 138 A HA 0.096 4.416 4.320 0.000 0.000 0.217 138 A C 1.794 179.381 177.584 0.005 0.000 1.457 138 A CA 0.351 52.396 52.037 0.013 0.000 0.654 138 A CB -0.335 18.674 19.000 0.014 0.000 1.150 138 A HN 0.106 nan 8.150 nan 0.000 0.509 139 N N -0.706 117.996 118.700 0.005 0.000 2.519 139 N HA -0.110 4.630 4.740 0.000 0.000 0.186 139 N C 0.326 175.811 175.510 -0.041 0.000 1.062 139 N CA 1.244 54.285 53.050 -0.015 0.000 0.910 139 N CB -0.212 38.267 38.487 -0.015 0.000 0.958 139 N HN 0.441 nan 8.380 nan 0.000 0.445 140 C N 1.983 121.266 119.300 -0.028 0.000 3.465 140 C HA 0.302 4.762 4.460 0.000 0.000 0.193 140 C C -1.458 173.521 174.990 -0.018 0.000 1.515 140 C CA -1.556 57.432 59.018 -0.050 0.000 1.340 140 C CB 0.170 27.855 27.740 -0.091 0.000 1.928 140 C HN 0.148 nan 8.230 nan 0.000 0.510 141 P HA -0.125 nan 4.420 nan 0.000 0.221 141 P C 1.347 178.650 177.300 0.004 0.000 1.145 141 P CA 1.681 64.782 63.100 0.002 0.000 0.795 141 P CB -0.018 31.683 31.700 0.002 0.000 0.775 142 S N -1.283 114.419 115.700 0.002 0.000 2.603 142 S HA 0.025 4.495 4.470 0.000 0.000 0.229 142 S C 1.523 176.132 174.600 0.016 0.000 0.972 142 S CA 0.367 58.578 58.200 0.018 0.000 0.935 142 S CB -0.959 62.264 63.200 0.039 0.000 0.769 142 S HN 0.173 nan 8.310 nan 0.000 0.536 143 L N 0.284 121.502 121.223 -0.009 0.000 3.184 143 L HA 0.284 4.624 4.340 0.000 0.000 0.283 143 L C 0.046 176.913 176.870 -0.005 0.000 1.218 143 L CA -0.303 54.523 54.840 -0.024 0.000 1.028 143 L CB 0.335 42.352 42.059 -0.071 0.000 1.400 143 L HN 0.242 nan 8.230 nan 0.000 0.591 144 Q N 0.860 120.665 119.800 0.009 0.000 2.386 144 Q HA 0.002 4.342 4.340 0.000 0.000 0.282 144 Q C 0.305 176.317 176.000 0.021 0.000 1.050 144 Q CA 0.178 55.992 55.803 0.018 0.000 0.918 144 Q CB 0.221 28.972 28.738 0.022 0.000 1.266 144 Q HN 0.226 nan 8.270 nan 0.000 0.423 145 N N 0.228 118.946 118.700 0.031 0.000 2.732 145 N HA -0.183 4.557 4.740 0.000 0.000 0.250 145 N C -1.152 174.373 175.510 0.025 0.000 1.097 145 N CA 1.363 54.452 53.050 0.065 0.000 0.812 145 N CB -0.668 37.869 38.487 0.083 0.000 1.148 145 N HN 0.535 nan 8.380 nan 0.000 0.572 146 K N 1.293 121.657 120.400 -0.061 0.000 2.235 146 K HA 0.336 4.656 4.320 0.000 0.000 0.266 146 K C -2.309 174.110 176.600 -0.301 0.000 0.980 146 K CA -1.550 54.643 56.287 -0.156 0.000 0.849 146 K CB 1.877 34.335 32.500 -0.071 0.000 1.098 146 K HN -0.074 nan 8.250 nan 0.000 0.445 147 P HA -0.029 nan 4.420 nan 0.000 0.265 147 P C -1.234 175.928 177.300 -0.229 0.000 1.193 147 P CA 0.051 62.816 63.100 -0.558 0.000 0.765 147 P CB 0.459 31.716 31.700 -0.738 0.000 0.823 148 K N 3.789 124.105 120.400 -0.139 0.000 2.604 148 K HA 0.446 4.766 4.320 0.000 0.000 0.247 148 K C -0.007 176.548 176.600 -0.075 0.000 0.956 148 K CA -0.457 55.766 56.287 -0.106 0.000 0.896 148 K CB 1.354 33.854 32.500 0.000 0.000 1.131 148 K HN 0.405 nan 8.250 nan 0.000 0.440 149 M N 2.519 121.995 119.600 -0.206 0.000 2.274 149 M HA 0.443 4.923 4.480 0.000 0.000 0.344 149 M C -0.722 175.303 176.300 -0.458 0.000 1.161 149 M CA -0.227 54.922 55.300 -0.252 0.000 1.126 149 M CB 0.495 32.942 32.600 -0.255 0.000 1.522 149 M HN 0.337 nan 8.290 nan 0.000 0.461 150 F N 1.333 120.964 119.950 -0.531 0.000 2.565 150 F HA 0.585 5.112 4.527 0.000 0.000 0.313 150 F C -1.081 174.369 175.800 -0.583 0.000 1.091 150 F CA -0.653 57.129 58.000 -0.363 0.000 0.915 150 F CB 1.467 40.434 39.000 -0.056 0.000 1.208 150 F HN 0.300 nan 8.300 nan 0.000 0.453 151 F N 4.345 124.386 119.950 0.153 0.000 2.496 151 F HA 0.475 5.003 4.527 0.000 0.000 0.341 151 F C -0.636 175.238 175.800 0.123 0.000 1.134 151 F CA -0.838 57.244 58.000 0.136 0.000 0.968 151 F CB 1.255 40.344 39.000 0.148 0.000 1.205 151 F HN 0.087 nan 8.300 nan 0.000 0.436 152 I N 3.558 124.271 120.570 0.239 0.000 2.310 152 I HA 0.179 4.349 4.170 0.000 0.000 0.287 152 I C 0.330 176.526 176.117 0.132 0.000 1.073 152 I CA -0.506 60.892 61.300 0.163 0.000 1.216 152 I CB 1.062 39.136 38.000 0.125 0.000 1.415 152 I HN 0.566 nan 8.210 nan 0.000 0.480 153 Q N 5.060 124.930 119.800 0.117 0.000 2.894 153 Q HA 0.484 4.824 4.340 0.000 0.000 0.358 153 Q C -0.207 175.821 176.000 0.046 0.000 1.155 153 Q CA -0.192 55.657 55.803 0.076 0.000 0.960 153 Q CB 0.136 28.912 28.738 0.063 0.000 1.428 153 Q HN 0.709 nan 8.270 nan 0.000 0.437 154 A N -0.405 122.445 122.820 0.051 0.000 2.299 154 A HA 0.623 4.943 4.320 0.000 0.000 0.332 154 A C -0.537 177.070 177.584 0.039 0.000 1.131 154 A CA -0.681 51.382 52.037 0.043 0.000 0.844 154 A CB 0.995 20.022 19.000 0.045 0.000 1.251 154 A HN 0.525 nan 8.150 nan 0.000 0.486 155 C N 0.397 119.729 119.300 0.053 0.000 2.463 155 C HA 0.455 4.916 4.460 0.000 0.000 0.380 155 C C 1.280 176.297 174.990 0.044 0.000 1.264 155 C CA -0.403 58.648 59.018 0.056 0.000 2.161 155 C CB 0.052 27.848 27.740 0.093 0.000 2.515 155 C HN 0.809 nan 8.230 nan 0.000 0.565 156 R N 2.045 122.565 120.500 0.032 0.000 2.831 156 R HA 0.381 4.721 4.340 0.000 0.000 0.337 156 R C 0.745 177.056 176.300 0.019 0.000 1.200 156 R CA 0.408 56.519 56.100 0.020 0.000 1.088 156 R CB 0.187 30.497 30.300 0.018 0.000 1.397 156 R HN 1.090 nan 8.270 nan 0.000 0.581 157 G N 1.076 109.894 108.800 0.029 0.000 2.286 157 G HA2 -0.149 3.811 3.960 0.000 0.000 0.118 157 G HA3 -0.149 3.811 3.960 0.000 0.000 0.118 157 G C -1.587 173.333 174.900 0.033 0.000 1.267 157 G CA -0.225 44.892 45.100 0.027 0.000 1.171 157 G HN 0.231 nan 8.290 nan 0.000 0.465 158 D N -0.978 119.436 120.400 0.023 0.000 2.732 158 D HA 0.405 5.045 4.640 0.000 0.000 0.203 158 D C -0.620 175.687 176.300 0.012 0.000 1.342 158 D CA 0.216 54.228 54.000 0.019 0.000 1.190 158 D CB 0.468 41.277 40.800 0.016 0.000 1.406 158 D HN 0.575 nan 8.370 nan 0.000 0.597 159 E N 1.741 121.947 120.200 0.011 0.000 3.521 159 E HA 0.208 4.558 4.350 0.000 0.000 0.183 159 E C -0.771 175.833 176.600 0.007 0.000 0.981 159 E CA -0.204 56.201 56.400 0.008 0.000 1.349 159 E CB 0.064 29.768 29.700 0.007 0.000 1.102 159 E HN 0.258 nan 8.360 nan 0.000 0.449 160 T N 1.521 116.080 114.554 0.008 0.000 2.196 160 T HA -0.220 4.130 4.350 0.000 0.000 0.176 160 T C 0.011 174.714 174.700 0.005 0.000 1.047 160 T CA 1.137 63.241 62.100 0.007 0.000 1.355 160 T CB -0.096 68.775 68.868 0.005 0.000 0.970 160 T HN 0.248 nan 8.240 nan 0.000 0.419 161 D N 1.951 122.354 120.400 0.006 0.000 2.350 161 D HA 0.160 4.800 4.640 0.000 0.000 0.249 161 D C 1.032 177.334 176.300 0.003 0.000 1.119 161 D CA -0.411 53.592 54.000 0.005 0.000 0.886 161 D CB 0.768 41.571 40.800 0.005 0.000 1.195 161 D HN 0.482 nan 8.370 nan 0.000 0.437 162 R N 1.380 121.882 120.500 0.003 0.000 2.335 162 R HA 0.288 4.628 4.340 0.000 0.000 0.210 162 R C 1.137 177.438 176.300 0.002 0.000 0.892 162 R CA 0.224 56.325 56.100 0.002 0.000 1.048 162 R CB 0.574 30.875 30.300 0.002 0.000 1.067 162 R HN 0.688 nan 8.270 nan 0.000 0.524 163 G N 0.566 109.368 108.800 0.003 0.000 2.660 163 G HA2 -0.205 3.756 3.960 0.000 0.000 0.215 163 G HA3 -0.205 3.756 3.960 0.000 0.000 0.215 163 G C -0.447 174.454 174.900 0.002 0.000 1.345 163 G CA -0.471 44.630 45.100 0.002 0.000 0.877 163 G HN 0.436 nan 8.290 nan 0.000 0.549 164 V N -4.706 115.209 119.914 0.002 0.000 3.156 164 V HA 0.894 5.014 4.120 0.000 0.000 0.306 164 V C -1.036 175.059 176.094 0.002 0.000 1.468 164 V CA -0.228 62.073 62.300 0.002 0.000 1.047 164 V CB 1.700 33.524 31.823 0.002 0.000 1.078 164 V HN 1.079 nan 8.190 nan 0.000 0.468 165 D N -0.072 120.329 120.400 0.001 0.000 2.374 165 D HA 0.464 5.104 4.640 0.000 0.000 0.239 165 D C -0.899 175.402 176.300 0.001 0.000 0.991 165 D CA -0.423 53.578 54.000 0.001 0.000 0.960 165 D CB 2.237 43.038 40.800 0.001 0.000 1.284 165 D HN 0.688 nan 8.370 nan 0.000 0.512 166 Q N 0.449 120.250 119.800 0.001 0.000 2.312 166 Q HA 0.160 4.500 4.340 0.000 0.000 0.236 166 Q C 0.361 176.361 176.000 0.001 0.000 0.965 166 Q CA -0.409 55.395 55.803 0.001 0.000 0.894 166 Q CB 1.120 29.859 28.738 0.001 0.000 1.225 166 Q HN 0.255 nan 8.270 nan 0.000 0.478 167 Q N 0.000 119.801 119.800 0.001 0.000 2.315 167 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 167 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 167 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481