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 3iei_1_A DATA FIRST_RESID 25 DATA SEQUENCE GVRGTCEDAS LCKRFAVSIG YWHDPYIQHF VRLSKERKAP EINRGYFARV DATA SEQUENCE HGVSQLIKAF LRKTECHCQI VNLGAGMDTT FWRLKDEDLL SSKYFEVDFP DATA SEQUENCE MIVTRKLHSI KCKPPLSSPI LELHSEDTLQ MDGHILDSKR YAVIGADLRD DATA SEQUENCE LSELEEKLKK CNMNTQLPTL LIAECVLVYM TPEQSANLLK WAANSFERAM DATA SEQUENCE FINYEQVNMG DRFGQIMIEN LRRRQCDLAG VETCKSLESQ KERLLSNGWE DATA SEQUENCE TASAVDMMEL YNRLPRAEVS RIESLEFLDE MELLEQLMRH YCLCWATKGG DATA SEQUENCE NELGLKEITY 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 25 G C 0.000 174.816 174.900 -0.140 0.000 0.946 25 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 26 V N 1.697 121.508 119.914 -0.172 0.000 2.307 26 V HA -0.089 4.034 4.120 0.004 0.000 0.245 26 V C 2.806 178.775 176.094 -0.208 0.000 1.045 26 V CA 2.358 64.495 62.300 -0.271 0.000 1.024 26 V CB -0.543 31.200 31.823 -0.133 0.000 0.651 26 V HN 0.289 nan 8.190 nan 0.000 0.449 27 R N 0.226 120.623 120.500 -0.171 0.000 2.105 27 R HA -0.134 4.208 4.340 0.004 0.000 0.239 27 R C 2.433 178.693 176.300 -0.065 0.000 1.135 27 R CA 1.438 57.475 56.100 -0.105 0.000 0.967 27 R CB -0.856 29.324 30.300 -0.200 0.000 0.861 27 R HN 0.603 nan 8.270 nan 0.000 0.442 28 G N 0.450 109.199 108.800 -0.085 0.000 2.479 28 G HA2 -0.302 3.661 3.960 0.004 0.000 0.220 28 G HA3 -0.302 3.661 3.960 0.004 0.000 0.220 28 G C 1.471 176.353 174.900 -0.030 0.000 1.115 28 G CA 1.404 46.475 45.100 -0.049 0.000 0.757 28 G HN 0.482 nan 8.290 nan 0.000 0.560 29 T N -2.174 112.338 114.554 -0.070 0.000 2.915 29 T HA -0.210 4.143 4.350 0.004 0.000 0.269 29 T C 2.372 177.102 174.700 0.050 0.000 1.071 29 T CA 1.354 63.440 62.100 -0.024 0.000 1.132 29 T CB -0.851 67.928 68.868 -0.148 0.000 0.878 29 T HN 0.265 nan 8.240 nan 0.000 0.479 30 C N 1.447 120.771 119.300 0.041 0.000 2.432 30 C HA -0.048 4.415 4.460 0.004 0.000 0.277 30 C C 2.731 177.764 174.990 0.071 0.000 1.249 30 C CA 1.447 60.508 59.018 0.071 0.000 1.725 30 C CB -1.263 26.519 27.740 0.070 0.000 2.028 30 C HN 0.752 nan 8.230 nan 0.000 0.477 31 E N 0.120 120.352 120.200 0.054 0.000 2.051 31 E HA -0.263 4.090 4.350 0.004 0.000 0.192 31 E C 1.740 178.371 176.600 0.051 0.000 0.991 31 E CA 1.899 58.331 56.400 0.052 0.000 0.799 31 E CB -0.385 29.338 29.700 0.038 0.000 0.748 31 E HN 0.807 nan 8.360 nan 0.000 0.449 32 D N -0.150 120.282 120.400 0.054 0.000 2.104 32 D HA -0.179 4.463 4.640 0.004 0.000 0.194 32 D C 1.872 178.219 176.300 0.078 0.000 0.994 32 D CA 1.916 55.953 54.000 0.062 0.000 0.830 32 D CB -0.122 40.729 40.800 0.085 0.000 0.959 32 D HN 0.251 nan 8.370 nan 0.000 0.452 33 A N -0.193 122.703 122.820 0.127 0.000 1.877 33 A HA -0.152 4.171 4.320 0.004 0.000 0.216 33 A C 2.393 180.019 177.584 0.069 0.000 1.186 33 A CA 2.103 54.239 52.037 0.165 0.000 0.620 33 A CB -0.817 18.316 19.000 0.222 0.000 0.822 33 A HN 0.291 nan 8.150 nan 0.000 0.443 34 S N -0.052 115.693 115.700 0.075 0.000 2.356 34 S HA -0.112 4.361 4.470 0.004 0.000 0.223 34 S C 1.853 176.473 174.600 0.033 0.000 1.032 34 S CA 1.449 59.691 58.200 0.072 0.000 1.005 34 S CB -0.506 62.749 63.200 0.091 0.000 0.867 34 S HN 0.480 nan 8.310 nan 0.000 0.449 35 L N 0.665 121.899 121.223 0.017 0.000 2.012 35 L HA -0.194 4.149 4.340 0.004 0.000 0.210 35 L C 2.604 179.449 176.870 -0.042 0.000 1.073 35 L CA 1.070 55.910 54.840 0.000 0.000 0.748 35 L CB -0.586 41.469 42.059 -0.007 0.000 0.891 35 L HN 0.426 nan 8.230 nan 0.000 0.431 36 C N -0.409 118.804 119.300 -0.146 0.000 2.446 36 C HA -0.132 4.330 4.460 0.004 0.000 0.277 36 C C 2.765 177.540 174.990 -0.357 0.000 1.275 36 C CA 0.586 59.403 59.018 -0.336 0.000 1.727 36 C CB -0.622 26.698 27.740 -0.702 0.000 2.010 36 C HN 0.429 nan 8.230 nan 0.000 0.486 37 K N 0.463 120.690 120.400 -0.288 0.000 2.026 37 K HA -0.162 4.160 4.320 0.004 0.000 0.208 37 K C 2.346 178.877 176.600 -0.114 0.000 1.048 37 K CA 1.195 57.462 56.287 -0.033 0.000 0.929 37 K CB -0.272 32.375 32.500 0.245 0.000 0.713 37 K HN 0.415 nan 8.250 nan 0.000 0.439 38 R N 0.320 120.786 120.500 -0.056 0.000 2.081 38 R HA -0.152 4.190 4.340 0.004 0.000 0.235 38 R C 2.179 178.408 176.300 -0.118 0.000 1.131 38 R CA 1.300 57.346 56.100 -0.090 0.000 0.960 38 R CB -0.288 29.994 30.300 -0.029 0.000 0.856 38 R HN 0.135 nan 8.270 nan 0.000 0.436 39 F N 1.043 120.888 119.950 -0.175 0.000 2.095 39 F HA -0.197 4.333 4.527 0.004 0.000 0.298 39 F C 2.199 177.900 175.800 -0.164 0.000 1.104 39 F CA 1.822 59.735 58.000 -0.146 0.000 1.232 39 F CB -0.512 38.417 39.000 -0.118 0.000 0.987 39 F HN 0.125 nan 8.300 nan 0.000 0.475 40 A N -0.347 122.395 122.820 -0.131 0.000 1.908 40 A HA -0.151 4.172 4.320 0.004 0.000 0.218 40 A C 2.305 179.665 177.584 -0.373 0.000 1.181 40 A CA 1.958 53.858 52.037 -0.229 0.000 0.627 40 A CB -1.406 17.433 19.000 -0.270 0.000 0.818 40 A HN 0.283 nan 8.150 nan 0.000 0.445 41 V N 0.995 120.507 119.914 -0.671 0.000 2.343 41 V HA -0.257 3.865 4.120 0.004 0.000 0.247 41 V C 2.997 178.865 176.094 -0.377 0.000 1.051 41 V CA 2.398 64.301 62.300 -0.661 0.000 1.036 41 V CB -0.918 30.514 31.823 -0.652 0.000 0.654 41 V HN 0.842 nan 8.190 nan 0.000 0.451 42 S N -0.160 115.327 115.700 -0.355 0.000 2.419 42 S HA -0.075 4.397 4.470 0.004 0.000 0.233 42 S C 1.778 176.198 174.600 -0.300 0.000 1.016 42 S CA 1.478 59.490 58.200 -0.314 0.000 0.974 42 S CB -0.558 62.441 63.200 -0.334 0.000 0.786 42 S HN 0.601 nan 8.310 nan 0.000 0.492 43 I N 0.901 121.286 120.570 -0.310 0.000 3.226 43 I HA 0.247 4.419 4.170 0.004 0.000 0.277 43 I C 1.850 177.851 176.117 -0.193 0.000 1.243 43 I CA 0.566 61.735 61.300 -0.219 0.000 1.459 43 I CB -0.270 37.673 38.000 -0.095 0.000 1.093 43 I HN 0.580 nan 8.210 nan 0.000 0.453 44 G N -0.060 108.633 108.800 -0.180 0.000 2.154 44 G HA2 -0.286 3.677 3.960 0.004 0.000 0.186 44 G HA3 -0.286 3.677 3.960 0.004 0.000 0.186 44 G C 0.467 175.270 174.900 -0.162 0.000 1.000 44 G CA -0.287 44.709 45.100 -0.173 0.000 0.664 44 G HN 0.245 nan 8.290 nan 0.000 0.513 45 Y N -0.848 119.389 120.300 -0.105 0.000 2.181 45 Y HA 0.244 4.796 4.550 0.004 0.000 0.288 45 Y C 1.662 177.814 175.900 0.420 0.000 1.146 45 Y CA 2.308 60.466 58.100 0.096 0.000 1.164 45 Y CB -0.039 38.570 38.460 0.248 0.000 0.982 45 Y HN 0.720 nan 8.280 nan 0.000 0.515 46 W N -3.286 118.203 121.300 0.315 0.000 3.025 46 W HA 0.404 5.066 4.660 0.004 0.000 0.343 46 W C -1.231 175.419 176.519 0.217 0.000 1.246 46 W CA -1.367 56.155 57.345 0.294 0.000 1.178 46 W CB 0.202 29.886 29.460 0.372 0.000 1.463 46 W HN -0.321 nan 8.180 nan 0.000 0.578 47 H N 2.112 121.373 119.070 0.320 0.000 2.604 47 H HA 0.293 4.851 4.556 0.004 0.000 0.306 47 H C -1.345 174.104 175.328 0.203 0.000 1.075 47 H CA 0.278 56.411 56.048 0.141 0.000 1.357 47 H CB 1.295 31.136 29.762 0.131 0.000 1.426 47 H HN 0.546 nan 8.280 nan 0.000 0.470 48 D N 7.577 127.749 120.400 -0.379 0.000 2.351 48 D HA 0.112 4.754 4.640 0.004 0.000 0.235 48 D C -2.197 173.870 176.300 -0.389 0.000 1.331 48 D CA -1.423 52.447 54.000 -0.216 0.000 0.959 48 D CB 1.530 42.386 40.800 0.094 0.000 1.432 48 D HN 0.356 nan 8.370 nan 0.000 0.544 49 P HA 0.040 nan 4.420 nan 0.000 0.245 49 P C 0.559 177.438 177.300 -0.701 0.000 1.212 49 P CA 0.363 63.064 63.100 -0.665 0.000 0.774 49 P CB 0.075 31.335 31.700 -0.733 0.000 0.999 50 Y N -1.142 119.051 120.300 -0.178 0.000 2.522 50 Y HA 0.223 4.776 4.550 0.004 0.000 0.277 50 Y C 2.409 178.210 175.900 -0.165 0.000 1.104 50 Y CA -0.210 57.783 58.100 -0.177 0.000 1.260 50 Y CB -0.450 37.908 38.460 -0.171 0.000 1.151 50 Y HN -0.197 nan 8.280 nan 0.000 0.539 51 I N 1.436 122.053 120.570 0.077 0.000 2.454 51 I HA -0.352 3.821 4.170 0.004 0.000 0.254 51 I C 2.370 178.486 176.117 -0.003 0.000 1.156 51 I CA 1.451 62.844 61.300 0.154 0.000 1.433 51 I CB -0.145 37.934 38.000 0.132 0.000 1.082 51 I HN 0.394 nan 8.210 nan 0.000 0.432 52 Q N -0.614 119.049 119.800 -0.228 0.000 2.234 52 Q HA -0.270 4.073 4.340 0.004 0.000 0.206 52 Q C 1.498 177.297 176.000 -0.334 0.000 0.980 52 Q CA 1.598 57.214 55.803 -0.311 0.000 0.869 52 Q CB -0.624 27.846 28.738 -0.447 0.000 0.912 52 Q HN 0.583 nan 8.270 nan 0.000 0.436 53 H N -1.172 117.738 119.070 -0.267 0.000 2.551 53 H HA 0.084 4.642 4.556 0.004 0.000 0.266 53 H C 0.565 175.595 175.328 -0.497 0.000 0.977 53 H CA 0.573 56.352 56.048 -0.448 0.000 1.163 53 H CB 0.136 29.498 29.762 -0.668 0.000 1.381 53 H HN 0.403 nan 8.280 nan 0.000 0.581 54 F N -0.706 119.268 119.950 0.039 0.000 2.724 54 F HA 0.271 4.800 4.527 0.003 0.000 0.306 54 F C 0.507 176.332 175.800 0.042 0.000 1.100 54 F CA -0.096 57.933 58.000 0.048 0.000 1.255 54 F CB 1.491 40.525 39.000 0.056 0.000 1.072 54 F HN -0.176 nan 8.300 nan 0.000 0.589 55 V N 0.816 120.828 119.914 0.164 0.000 3.077 55 V HA 0.362 4.484 4.120 0.004 0.000 0.299 55 V C -0.902 175.219 176.094 0.045 0.000 1.276 55 V CA -1.168 61.196 62.300 0.107 0.000 0.993 55 V CB 2.008 33.898 31.823 0.112 0.000 1.076 55 V HN 0.200 nan 8.190 nan 0.000 0.434 56 R N 3.847 124.370 120.500 0.038 0.000 2.707 56 R HA 0.506 4.848 4.340 0.004 0.000 0.270 56 R C -0.713 175.599 176.300 0.020 0.000 1.083 56 R CA -0.513 55.599 56.100 0.019 0.000 1.182 56 R CB 0.664 30.977 30.300 0.022 0.000 1.084 56 R HN 0.524 nan 8.270 nan 0.000 0.528 57 L N 1.542 122.774 121.223 0.014 0.000 2.261 57 L HA 0.187 4.529 4.340 0.004 0.000 0.289 57 L C -0.159 176.759 176.870 0.081 0.000 1.059 57 L CA 0.287 55.151 54.840 0.040 0.000 0.816 57 L CB 1.175 43.237 42.059 0.005 0.000 1.191 57 L HN 0.787 nan 8.230 nan 0.000 0.431 58 S N 3.768 119.544 115.700 0.126 0.000 2.558 58 S HA 0.101 4.574 4.470 0.004 0.000 0.288 58 S C 1.045 175.734 174.600 0.148 0.000 1.318 58 S CA 0.127 58.378 58.200 0.086 0.000 1.056 58 S CB 0.378 63.568 63.200 -0.017 0.000 0.853 58 S HN 0.799 nan 8.310 nan 0.000 0.505 59 K N 1.871 122.309 120.400 0.064 0.000 2.358 59 K HA 0.213 4.536 4.320 0.004 0.000 0.200 59 K C 0.143 176.777 176.600 0.056 0.000 1.030 59 K CA 0.118 56.456 56.287 0.086 0.000 1.097 59 K CB 0.456 32.985 32.500 0.049 0.000 0.862 59 K HN 0.620 nan 8.250 nan 0.000 0.534 60 E N 0.882 121.060 120.200 -0.037 0.000 2.250 60 E HA 0.244 4.596 4.350 0.004 0.000 0.269 60 E C -0.544 175.975 176.600 -0.135 0.000 1.018 60 E CA -0.704 55.655 56.400 -0.067 0.000 0.873 60 E CB 1.278 30.930 29.700 -0.079 0.000 1.134 60 E HN -0.005 nan 8.360 nan 0.000 0.403 61 R N 1.712 122.181 120.500 -0.052 0.000 2.491 61 R HA 0.193 4.535 4.340 0.004 0.000 0.283 61 R C -0.053 176.189 176.300 -0.096 0.000 1.072 61 R CA 0.304 56.393 56.100 -0.018 0.000 1.048 61 R CB 0.588 30.913 30.300 0.041 0.000 0.983 61 R HN 0.270 nan 8.270 nan 0.000 0.450 62 K N 0.946 121.296 120.400 -0.083 0.000 2.281 62 K HA 0.402 4.725 4.320 0.004 0.000 0.242 62 K C -0.710 175.910 176.600 0.032 0.000 0.971 62 K CA -0.862 55.371 56.287 -0.089 0.000 0.834 62 K CB 2.169 34.553 32.500 -0.194 0.000 1.181 62 K HN 0.586 nan 8.250 nan 0.000 0.435 63 A N 2.498 125.337 122.820 0.032 0.000 2.492 63 A HA 0.169 4.492 4.320 0.004 0.000 0.254 63 A C -1.837 175.798 177.584 0.084 0.000 1.091 63 A CA -0.941 51.132 52.037 0.058 0.000 0.768 63 A CB -0.178 18.853 19.000 0.052 0.000 1.028 63 A HN 0.412 nan 8.150 nan 0.000 0.498 64 P HA -0.136 nan 4.420 nan 0.000 0.219 64 P C 0.868 178.218 177.300 0.084 0.000 1.146 64 P CA 1.229 64.405 63.100 0.127 0.000 0.808 64 P CB 0.246 32.019 31.700 0.121 0.000 0.779 65 E N -0.564 119.664 120.200 0.048 0.000 2.118 65 E HA -0.159 4.193 4.350 0.004 0.000 0.195 65 E C 1.908 178.533 176.600 0.042 0.000 0.992 65 E CA 1.016 57.430 56.400 0.023 0.000 0.804 65 E CB -0.872 28.837 29.700 0.016 0.000 0.741 65 E HN 0.288 nan 8.360 nan 0.000 0.458 66 I N 0.972 121.586 120.570 0.073 0.000 2.202 66 I HA -0.255 3.917 4.170 0.004 0.000 0.242 66 I C 1.763 177.981 176.117 0.169 0.000 1.091 66 I CA 0.793 62.166 61.300 0.122 0.000 1.368 66 I CB -0.313 37.773 38.000 0.143 0.000 1.058 66 I HN 0.120 nan 8.210 nan 0.000 0.410 67 N N 1.101 119.835 118.700 0.057 0.000 2.120 67 N HA -0.142 4.600 4.740 0.004 0.000 0.188 67 N C 1.929 177.305 175.510 -0.224 0.000 1.024 67 N CA 1.234 54.175 53.050 -0.181 0.000 0.852 67 N CB -0.336 37.845 38.487 -0.510 0.000 1.003 67 N HN 0.377 nan 8.380 nan 0.000 0.424 68 R N 0.217 120.696 120.500 -0.034 0.000 2.075 68 R HA -0.020 4.322 4.340 0.004 0.000 0.232 68 R C 2.352 178.788 176.300 0.226 0.000 1.126 68 R CA 1.208 57.431 56.100 0.205 0.000 0.963 68 R CB -0.584 29.836 30.300 0.199 0.000 0.858 68 R HN 0.238 nan 8.270 nan 0.000 0.435 69 G N 0.118 108.964 108.800 0.078 0.000 2.446 69 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 69 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 69 G C 1.089 175.939 174.900 -0.083 0.000 1.168 69 G CA 0.681 45.764 45.100 -0.029 0.000 0.771 69 G HN 0.281 nan 8.290 nan 0.000 0.551 70 Y N -0.487 119.819 120.300 0.012 0.000 2.181 70 Y HA -0.054 4.498 4.550 0.004 0.000 0.288 70 Y C 2.404 178.303 175.900 -0.002 0.000 1.146 70 Y CA 1.448 59.562 58.100 0.024 0.000 1.164 70 Y CB -0.406 38.168 38.460 0.190 0.000 0.982 70 Y HN 0.236 nan 8.280 nan 0.000 0.515 71 F N 0.323 120.420 119.950 0.245 0.000 2.095 71 F HA -0.258 4.271 4.527 0.004 0.000 0.298 71 F C 2.294 178.120 175.800 0.043 0.000 1.104 71 F CA 1.453 59.575 58.000 0.204 0.000 1.232 71 F CB -0.753 38.529 39.000 0.470 0.000 0.987 71 F HN -0.033 nan 8.300 nan 0.000 0.475 72 A N 0.951 123.762 122.820 -0.015 0.000 1.908 72 A HA -0.226 4.097 4.320 0.004 0.000 0.218 72 A C 2.413 179.858 177.584 -0.232 0.000 1.181 72 A CA 1.833 53.809 52.037 -0.102 0.000 0.627 72 A CB -0.998 18.115 19.000 0.188 0.000 0.818 72 A HN 0.546 nan 8.150 nan 0.000 0.445 73 R N -0.326 120.000 120.500 -0.290 0.000 2.082 73 R HA -0.137 4.206 4.340 0.004 0.000 0.234 73 R C 1.921 177.897 176.300 -0.539 0.000 1.136 73 R CA 2.249 58.019 56.100 -0.549 0.000 0.935 73 R CB -0.647 29.118 30.300 -0.892 0.000 0.842 73 R HN 0.256 nan 8.270 nan 0.000 0.430 74 V N 0.531 120.096 119.914 -0.581 0.000 2.343 74 V HA -0.238 3.885 4.120 0.004 0.000 0.247 74 V C 2.292 178.053 176.094 -0.555 0.000 1.051 74 V CA 2.312 64.225 62.300 -0.645 0.000 1.036 74 V CB -0.777 30.387 31.823 -1.098 0.000 0.654 74 V HN 0.538 nan 8.190 nan 0.000 0.451 75 H N 0.457 119.095 119.070 -0.719 0.000 2.321 75 H HA -0.079 4.480 4.556 0.004 0.000 0.300 75 H C 2.232 177.354 175.328 -0.342 0.000 1.087 75 H CA 2.034 57.737 56.048 -0.576 0.000 1.319 75 H CB -0.594 28.669 29.762 -0.831 0.000 1.379 75 H HN 0.350 nan 8.280 nan 0.000 0.501 76 G N -0.122 108.556 108.800 -0.204 0.000 2.459 76 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 76 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 76 G C 1.855 176.625 174.900 -0.217 0.000 1.183 76 G CA 1.308 46.314 45.100 -0.156 0.000 0.776 76 G HN 0.377 nan 8.290 nan 0.000 0.552 77 V N 0.805 120.578 119.914 -0.236 0.000 2.287 77 V HA -0.211 3.912 4.120 0.004 0.000 0.248 77 V C 3.046 179.008 176.094 -0.219 0.000 1.053 77 V CA 2.344 64.516 62.300 -0.212 0.000 1.027 77 V CB -0.611 31.083 31.823 -0.215 0.000 0.646 77 V HN 0.493 nan 8.190 nan 0.000 0.447 78 S N -1.197 114.346 115.700 -0.263 0.000 2.370 78 S HA -0.262 4.210 4.470 0.004 0.000 0.226 78 S C 2.084 176.543 174.600 -0.235 0.000 1.033 78 S CA 1.584 59.642 58.200 -0.236 0.000 1.011 78 S CB -0.251 62.782 63.200 -0.278 0.000 0.852 78 S HN 0.587 nan 8.310 nan 0.000 0.457 79 Q N 0.806 120.416 119.800 -0.316 0.000 2.061 79 Q HA -0.055 4.287 4.340 0.004 0.000 0.204 79 Q C 2.344 178.227 176.000 -0.196 0.000 0.984 79 Q CA 1.418 57.063 55.803 -0.262 0.000 0.846 79 Q CB -0.743 27.840 28.738 -0.259 0.000 0.902 79 Q HN 0.561 nan 8.270 nan 0.000 0.421 80 L N -0.045 121.039 121.223 -0.231 0.000 2.046 80 L HA -0.175 4.167 4.340 0.004 0.000 0.208 80 L C 2.447 179.242 176.870 -0.125 0.000 1.077 80 L CA 0.838 55.527 54.840 -0.251 0.000 0.747 80 L CB -0.476 41.368 42.059 -0.358 0.000 0.896 80 L HN 0.182 nan 8.230 nan 0.000 0.432 81 I N -0.098 120.407 120.570 -0.109 0.000 2.163 81 I HA -0.322 3.851 4.170 0.004 0.000 0.243 81 I C 2.516 178.661 176.117 0.046 0.000 1.085 81 I CA 1.516 62.799 61.300 -0.029 0.000 1.347 81 I CB -0.308 37.671 38.000 -0.035 0.000 1.044 81 I HN 0.209 nan 8.210 nan 0.000 0.408 82 K N 0.831 121.223 120.400 -0.013 0.000 2.147 82 K HA -0.109 4.213 4.320 0.004 0.000 0.205 82 K C 2.249 178.854 176.600 0.007 0.000 1.049 82 K CA 1.379 57.664 56.287 -0.003 0.000 0.936 82 K CB -0.246 32.228 32.500 -0.043 0.000 0.722 82 K HN 0.323 nan 8.250 nan 0.000 0.446 83 A N 1.002 123.818 122.820 -0.008 0.000 1.898 83 A HA -0.159 4.164 4.320 0.004 0.000 0.216 83 A C 1.976 179.589 177.584 0.047 0.000 1.181 83 A CA 1.043 53.077 52.037 -0.004 0.000 0.620 83 A CB -0.622 18.353 19.000 -0.042 0.000 0.819 83 A HN 0.352 nan 8.150 nan 0.000 0.442 84 F N 0.545 120.463 119.950 -0.055 0.000 2.134 84 F HA -0.106 4.423 4.527 0.004 0.000 0.299 84 F C 1.867 177.660 175.800 -0.011 0.000 1.097 84 F CA 1.629 59.613 58.000 -0.027 0.000 1.264 84 F CB -0.176 38.802 39.000 -0.037 0.000 1.001 84 F HN 0.132 nan 8.300 nan 0.000 0.479 85 L N -0.235 121.047 121.223 0.098 0.000 2.093 85 L HA -0.178 4.164 4.340 0.004 0.000 0.208 85 L C 2.666 179.501 176.870 -0.058 0.000 1.085 85 L CA 1.189 56.040 54.840 0.018 0.000 0.755 85 L CB -0.629 41.482 42.059 0.086 0.000 0.904 85 L HN 0.047 nan 8.230 nan 0.000 0.435 86 R N -0.031 120.442 120.500 -0.045 0.000 2.073 86 R HA -0.136 4.207 4.340 0.004 0.000 0.234 86 R C 2.342 178.592 176.300 -0.082 0.000 1.134 86 R CA 1.138 57.207 56.100 -0.050 0.000 0.952 86 R CB -0.045 30.235 30.300 -0.034 0.000 0.850 86 R HN 0.200 nan 8.270 nan 0.000 0.433 87 K N -0.303 120.022 120.400 -0.125 0.000 2.148 87 K HA -0.070 4.253 4.320 0.004 0.000 0.204 87 K C 1.883 178.372 176.600 -0.184 0.000 1.050 87 K CA 1.747 57.949 56.287 -0.142 0.000 0.942 87 K CB -0.147 32.263 32.500 -0.149 0.000 0.724 87 K HN 0.360 nan 8.250 nan 0.000 0.446 88 T N -1.961 112.424 114.554 -0.282 0.000 3.086 88 T HA 0.112 4.465 4.350 0.004 0.000 0.250 88 T C 0.160 174.808 174.700 -0.086 0.000 1.074 88 T CA -0.204 61.751 62.100 -0.242 0.000 0.988 88 T CB -0.090 68.508 68.868 -0.449 0.000 0.988 88 T HN 0.232 nan 8.240 nan 0.000 0.530 89 E N -0.332 119.825 120.200 -0.072 0.000 2.403 89 E HA -0.258 4.094 4.350 0.004 0.000 0.241 89 E C 0.336 176.945 176.600 0.016 0.000 1.201 89 E CA 0.148 56.534 56.400 -0.023 0.000 0.721 89 E CB -2.603 27.086 29.700 -0.018 0.000 1.245 89 E HN 0.722 nan 8.360 nan 0.000 0.392 90 C N -1.483 117.825 119.300 0.012 0.000 4.400 90 C HA -0.215 4.248 4.460 0.004 0.000 0.275 90 C C 0.781 175.848 174.990 0.128 0.000 1.391 90 C CA 1.028 60.085 59.018 0.064 0.000 1.816 90 C CB -2.238 25.538 27.740 0.060 0.000 1.404 90 C HN 0.733 nan 8.230 nan 0.000 0.754 91 H N 0.721 119.787 119.070 -0.007 0.000 2.820 91 H HA 0.516 5.074 4.556 0.004 0.000 0.248 91 H C 0.259 175.605 175.328 0.030 0.000 1.714 91 H CA 0.456 56.513 56.048 0.015 0.000 1.334 91 H CB -0.350 29.412 29.762 -0.000 0.000 1.693 91 H HN 0.807 nan 8.280 nan 0.000 0.548 92 C N 1.501 120.794 119.300 -0.010 0.000 3.216 92 C HA 0.546 5.008 4.460 0.004 0.000 0.346 92 C C -1.358 173.706 174.990 0.125 0.000 1.384 92 C CA -1.174 57.878 59.018 0.056 0.000 1.208 92 C CB 1.374 29.222 27.740 0.179 0.000 1.483 92 C HN 0.624 nan 8.230 nan 0.000 0.453 93 Q N 0.365 120.252 119.800 0.146 0.000 2.345 93 Q HA 0.801 5.143 4.340 0.004 0.000 0.268 93 Q C -1.125 174.901 176.000 0.043 0.000 1.054 93 Q CA -0.484 55.411 55.803 0.153 0.000 0.835 93 Q CB 2.422 31.277 28.738 0.194 0.000 1.339 93 Q HN 0.675 nan 8.270 nan 0.000 0.447 94 I N 1.730 122.291 120.570 -0.016 0.000 2.378 94 I HA 0.392 4.564 4.170 0.004 0.000 0.291 94 I C -0.869 175.073 176.117 -0.291 0.000 0.992 94 I CA -1.016 60.122 61.300 -0.270 0.000 1.154 94 I CB 1.785 39.537 38.000 -0.414 0.000 1.315 94 I HN 0.246 nan 8.210 nan 0.000 0.448 95 V N 5.205 124.946 119.914 -0.288 0.000 2.350 95 V HA 0.290 4.412 4.120 0.004 0.000 0.285 95 V C -0.151 175.801 176.094 -0.236 0.000 1.014 95 V CA -0.700 61.488 62.300 -0.186 0.000 0.831 95 V CB 1.410 33.166 31.823 -0.112 0.000 1.000 95 V HN 0.623 nan 8.190 nan 0.000 0.433 96 N N 5.291 123.869 118.700 -0.203 0.000 2.437 96 N HA 0.383 5.125 4.740 0.004 0.000 0.243 96 N C -0.713 174.766 175.510 -0.051 0.000 1.041 96 N CA -0.227 52.752 53.050 -0.119 0.000 0.940 96 N CB 0.713 39.192 38.487 -0.014 0.000 1.133 96 N HN 0.624 nan 8.380 nan 0.000 0.506 97 L N 2.126 123.307 121.223 -0.069 0.000 2.281 97 L HA 0.389 4.731 4.340 0.004 0.000 0.285 97 L C 1.379 178.244 176.870 -0.007 0.000 1.074 97 L CA -0.639 54.183 54.840 -0.030 0.000 0.817 97 L CB 0.997 43.056 42.059 0.000 0.000 1.168 97 L HN 0.701 nan 8.230 nan 0.000 0.434 98 G N 2.510 111.300 108.800 -0.017 0.000 2.272 98 G HA2 -0.266 3.697 3.960 0.004 0.000 0.280 98 G HA3 -0.266 3.697 3.960 0.004 0.000 0.280 98 G C 0.870 175.799 174.900 0.050 0.000 1.067 98 G CA 0.264 45.371 45.100 0.013 0.000 0.902 98 G HN 0.910 nan 8.290 nan 0.000 0.500 99 A N -0.560 122.286 122.820 0.043 0.000 2.067 99 A HA 0.467 4.789 4.320 0.004 0.000 0.219 99 A C 2.915 180.540 177.584 0.069 0.000 1.158 99 A CA 1.968 54.047 52.037 0.070 0.000 0.661 99 A CB -0.563 18.497 19.000 0.100 0.000 0.801 99 A HN 2.677 nan 8.150 nan 0.000 0.452 100 G N -0.473 108.361 108.800 0.058 0.000 2.634 100 G HA2 -0.327 3.636 3.960 0.004 0.000 0.309 100 G HA3 -0.327 3.636 3.960 0.004 0.000 0.309 100 G C 0.525 175.411 174.900 -0.024 0.000 1.265 100 G CA 0.688 45.814 45.100 0.044 0.000 0.998 100 G HN 0.376 nan 8.290 nan 0.000 0.551 101 M N 1.652 121.211 119.600 -0.067 0.000 2.626 101 M HA 0.260 4.742 4.480 0.004 0.000 0.262 101 M C 0.515 176.690 176.300 -0.209 0.000 1.256 101 M CA -0.533 54.591 55.300 -0.295 0.000 0.981 101 M CB -1.114 31.359 32.600 -0.211 0.000 1.492 101 M HN 0.538 nan 8.290 nan 0.000 0.474 102 D N 1.286 121.675 120.400 -0.018 0.000 2.472 102 D HA -0.008 4.635 4.640 0.004 0.000 0.237 102 D C 1.001 177.413 176.300 0.187 0.000 1.141 102 D CA 0.778 54.840 54.000 0.104 0.000 0.875 102 D CB 1.072 41.957 40.800 0.141 0.000 1.192 102 D HN 0.357 nan 8.370 nan 0.000 0.450 103 T N -0.898 113.821 114.554 0.274 0.000 3.174 103 T HA 0.092 4.444 4.350 0.004 0.000 0.269 103 T C 1.479 176.381 174.700 0.337 0.000 1.017 103 T CA -0.366 62.008 62.100 0.457 0.000 0.899 103 T CB 0.165 69.285 68.868 0.420 0.000 1.077 103 T HN 0.288 nan 8.240 nan 0.000 0.552 104 T N 1.726 116.387 114.554 0.178 0.000 2.759 104 T HA -0.049 4.304 4.350 0.004 0.000 0.269 104 T C 1.176 175.752 174.700 -0.206 0.000 1.042 104 T CA 1.307 63.434 62.100 0.046 0.000 1.140 104 T CB -0.534 68.411 68.868 0.129 0.000 0.864 104 T HN 0.508 nan 8.240 nan 0.000 0.455 105 F N 0.809 120.338 119.950 -0.702 0.000 2.095 105 F HA -0.132 4.396 4.527 0.002 0.000 0.298 105 F C 2.068 177.415 175.800 -0.754 0.000 1.104 105 F CA 1.272 58.594 58.000 -1.131 0.000 1.232 105 F CB -0.400 37.528 39.000 -1.787 0.000 0.987 105 F HN 0.231 nan 8.300 nan 0.000 0.475 106 W N 0.658 121.559 121.300 -0.665 0.000 2.381 106 W HA -0.085 4.578 4.660 0.005 0.000 0.301 106 W C 2.595 178.783 176.519 -0.552 0.000 1.205 106 W CA 1.174 58.019 57.345 -0.834 0.000 1.285 106 W CB -1.013 27.686 29.460 -1.269 0.000 1.133 106 W HN 0.064 nan 8.180 nan 0.000 0.521 107 R N 0.221 120.689 120.500 -0.055 0.000 2.075 107 R HA -0.116 4.226 4.340 0.004 0.000 0.232 107 R C 2.312 178.603 176.300 -0.015 0.000 1.126 107 R CA 1.150 57.309 56.100 0.098 0.000 0.963 107 R CB -0.777 29.632 30.300 0.182 0.000 0.858 107 R HN 0.216 nan 8.270 nan 0.000 0.435 108 L N 0.745 121.883 121.223 -0.141 0.000 2.017 108 L HA -0.197 4.145 4.340 0.004 0.000 0.208 108 L C 2.648 179.393 176.870 -0.208 0.000 1.073 108 L CA 1.397 56.145 54.840 -0.152 0.000 0.745 108 L CB -0.473 41.492 42.059 -0.158 0.000 0.894 108 L HN 0.169 nan 8.230 nan 0.000 0.432 109 K N 0.256 120.415 120.400 -0.402 0.000 2.074 109 K HA -0.250 4.073 4.320 0.004 0.000 0.209 109 K C 1.643 178.150 176.600 -0.154 0.000 1.048 109 K CA 2.072 58.139 56.287 -0.366 0.000 0.926 109 K CB -0.059 32.080 32.500 -0.602 0.000 0.713 109 K HN 0.231 nan 8.250 nan 0.000 0.444 110 D N 0.717 121.074 120.400 -0.072 0.000 2.218 110 D HA -0.124 4.518 4.640 0.004 0.000 0.204 110 D C 0.948 177.264 176.300 0.027 0.000 0.976 110 D CA 1.081 55.105 54.000 0.039 0.000 0.853 110 D CB 0.052 40.948 40.800 0.160 0.000 0.939 110 D HN 0.412 nan 8.370 nan 0.000 0.481 111 E N 0.417 120.619 120.200 0.004 0.000 2.437 111 E HA -0.018 4.334 4.350 0.004 0.000 0.189 111 E C -0.406 176.187 176.600 -0.012 0.000 1.054 111 E CA -0.093 56.312 56.400 0.007 0.000 0.874 111 E CB 0.334 30.042 29.700 0.014 0.000 1.011 111 E HN 0.136 nan 8.360 nan 0.000 0.474 112 D N 0.669 121.050 120.400 -0.031 0.000 2.751 112 D HA -0.202 4.440 4.640 0.004 0.000 0.233 112 D C -0.644 175.637 176.300 -0.031 0.000 1.149 112 D CA 0.897 54.877 54.000 -0.033 0.000 0.682 112 D CB -1.101 39.689 40.800 -0.016 0.000 1.068 112 D HN 0.289 nan 8.370 nan 0.000 0.429 113 L N 0.731 121.927 121.223 -0.046 0.000 2.316 113 L HA 0.492 4.834 4.340 0.004 0.000 0.280 113 L C -0.371 176.468 176.870 -0.050 0.000 1.006 113 L CA -0.693 54.131 54.840 -0.027 0.000 0.836 113 L CB 1.565 43.617 42.059 -0.012 0.000 1.221 113 L HN -0.119 nan 8.230 nan 0.000 0.418 114 L N 3.216 124.431 121.223 -0.013 0.000 2.439 114 L HA 0.443 4.785 4.340 0.004 0.000 0.270 114 L C 0.241 177.159 176.870 0.080 0.000 0.972 114 L CA -0.113 54.726 54.840 -0.002 0.000 0.836 114 L CB 2.190 44.233 42.059 -0.027 0.000 1.255 114 L HN 0.632 nan 8.230 nan 0.000 0.404 115 S N 1.836 117.625 115.700 0.148 0.000 2.608 115 S HA 0.291 4.763 4.470 0.004 0.000 0.261 115 S C 1.218 175.910 174.600 0.153 0.000 1.314 115 S CA 0.083 58.385 58.200 0.169 0.000 0.992 115 S CB 0.892 64.223 63.200 0.217 0.000 0.935 115 S HN 0.595 nan 8.310 nan 0.000 0.564 116 S N 0.792 116.578 115.700 0.143 0.000 2.359 116 S HA -0.038 4.434 4.470 0.004 0.000 0.224 116 S C 0.711 175.376 174.600 0.109 0.000 1.035 116 S CA 1.455 59.733 58.200 0.131 0.000 1.018 116 S CB -0.446 62.824 63.200 0.116 0.000 0.876 116 S HN 0.777 nan 8.310 nan 0.000 0.448 117 K N -0.856 119.608 120.400 0.105 0.000 2.542 117 K HA 0.383 4.705 4.320 0.004 0.000 0.259 117 K C -2.162 174.427 176.600 -0.019 0.000 0.932 117 K CA -0.600 55.670 56.287 -0.028 0.000 0.820 117 K CB 1.575 33.966 32.500 -0.181 0.000 1.345 117 K HN 0.135 nan 8.250 nan 0.000 0.432 118 Y N 3.837 124.005 120.300 -0.221 0.000 2.328 118 Y HA 0.501 5.053 4.550 0.003 0.000 0.337 118 Y C -1.587 174.136 175.900 -0.295 0.000 0.966 118 Y CA -0.635 57.428 58.100 -0.062 0.000 1.136 118 Y CB 0.758 39.317 38.460 0.166 0.000 1.170 118 Y HN 0.427 nan 8.280 nan 0.000 0.470 119 F N 3.814 123.676 119.950 -0.147 0.000 2.495 119 F HA 0.481 5.011 4.527 0.004 0.000 0.327 119 F C -0.272 175.452 175.800 -0.126 0.000 1.103 119 F CA -0.823 57.104 58.000 -0.122 0.000 0.949 119 F CB 1.728 40.667 39.000 -0.101 0.000 1.142 119 F HN 0.391 nan 8.300 nan 0.000 0.457 120 E N 1.814 122.061 120.200 0.078 0.000 2.212 120 E HA 0.699 5.051 4.350 0.004 0.000 0.268 120 E C -1.436 175.180 176.600 0.027 0.000 0.902 120 E CA -0.959 55.481 56.400 0.067 0.000 0.779 120 E CB 3.062 32.821 29.700 0.098 0.000 1.172 120 E HN 0.280 nan 8.360 nan 0.000 0.409 121 V N 2.549 122.470 119.914 0.011 0.000 2.588 121 V HA 0.447 4.569 4.120 0.004 0.000 0.304 121 V C -0.408 175.660 176.094 -0.043 0.000 1.042 121 V CA -0.634 61.651 62.300 -0.025 0.000 0.877 121 V CB 1.963 33.755 31.823 -0.051 0.000 0.996 121 V HN 0.713 nan 8.190 nan 0.000 0.425 122 D N 1.370 121.737 120.400 -0.055 0.000 2.677 122 D HA 0.406 5.049 4.640 0.004 0.000 0.298 122 D C -0.876 175.373 176.300 -0.085 0.000 1.250 122 D CA -0.556 53.400 54.000 -0.074 0.000 0.888 122 D CB 2.056 42.868 40.800 0.021 0.000 1.397 122 D HN 0.248 nan 8.370 nan 0.000 0.461 123 F N 0.953 120.885 119.950 -0.031 0.000 2.602 123 F HA 0.053 4.583 4.527 0.004 0.000 0.367 123 F C -1.032 174.712 175.800 -0.092 0.000 1.126 123 F CA -0.741 57.221 58.000 -0.063 0.000 1.321 123 F CB 0.395 39.361 39.000 -0.057 0.000 1.094 123 F HN 0.281 nan 8.300 nan 0.000 0.594 124 P HA -0.300 nan 4.420 nan 0.000 0.216 124 P C 1.855 179.098 177.300 -0.095 0.000 1.154 124 P CA 1.750 64.708 63.100 -0.238 0.000 0.865 124 P CB -0.040 31.268 31.700 -0.653 0.000 0.789 125 M N -1.391 118.193 119.600 -0.027 0.000 2.108 125 M HA -0.157 4.325 4.480 0.004 0.000 0.261 125 M C 1.583 177.927 176.300 0.074 0.000 1.066 125 M CA 1.982 57.296 55.300 0.024 0.000 1.107 125 M CB -0.405 32.183 32.600 -0.020 0.000 1.356 125 M HN -0.207 nan 8.290 nan 0.000 0.406 126 I N -0.251 120.378 120.570 0.098 0.000 2.315 126 I HA -0.186 3.987 4.170 0.004 0.000 0.248 126 I C 2.398 178.582 176.117 0.112 0.000 1.117 126 I CA 1.028 62.392 61.300 0.108 0.000 1.404 126 I CB -1.425 36.653 38.000 0.131 0.000 1.071 126 I HN 0.208 nan 8.210 nan 0.000 0.419 127 V N 0.767 120.747 119.914 0.111 0.000 2.427 127 V HA -0.239 3.884 4.120 0.004 0.000 0.248 127 V C 2.569 178.760 176.094 0.162 0.000 1.051 127 V CA 2.062 64.434 62.300 0.120 0.000 1.048 127 V CB -0.954 30.930 31.823 0.102 0.000 0.666 127 V HN 0.415 nan 8.190 nan 0.000 0.456 128 T N -0.203 114.463 114.554 0.186 0.000 2.684 128 T HA -0.238 4.115 4.350 0.004 0.000 0.267 128 T C 2.067 176.875 174.700 0.179 0.000 1.036 128 T CA 1.738 63.951 62.100 0.188 0.000 1.148 128 T CB -0.252 68.731 68.868 0.190 0.000 0.863 128 T HN 0.433 nan 8.240 nan 0.000 0.436 129 R N 0.715 121.314 120.500 0.166 0.000 2.091 129 R HA -0.056 4.287 4.340 0.004 0.000 0.238 129 R C 2.584 179.049 176.300 0.276 0.000 1.136 129 R CA 1.430 57.651 56.100 0.201 0.000 0.959 129 R CB -0.191 30.205 30.300 0.161 0.000 0.856 129 R HN 0.321 nan 8.270 nan 0.000 0.437 130 K N 0.976 121.523 120.400 0.245 0.000 2.057 130 K HA -0.076 4.247 4.320 0.004 0.000 0.206 130 K C 2.030 178.851 176.600 0.367 0.000 1.050 130 K CA 1.000 57.475 56.287 0.314 0.000 0.935 130 K CB 0.027 32.627 32.500 0.166 0.000 0.715 130 K HN 0.100 nan 8.250 nan 0.000 0.439 131 L N -0.178 121.206 121.223 0.268 0.000 2.093 131 L HA -0.178 4.165 4.340 0.004 0.000 0.208 131 L C 2.552 179.560 176.870 0.230 0.000 1.085 131 L CA 1.354 56.333 54.840 0.231 0.000 0.755 131 L CB -0.709 41.450 42.059 0.167 0.000 0.904 131 L HN 0.353 nan 8.230 nan 0.000 0.435 132 H N 0.116 119.268 119.070 0.136 0.000 2.353 132 H HA -0.131 4.428 4.556 0.004 0.000 0.300 132 H C 2.440 177.819 175.328 0.085 0.000 1.090 132 H CA 1.802 57.908 56.048 0.097 0.000 1.327 132 H CB 0.054 29.869 29.762 0.088 0.000 1.383 132 H HN 0.101 nan 8.280 nan 0.000 0.508 133 S N -0.309 115.437 115.700 0.077 0.000 2.356 133 S HA -0.117 4.355 4.470 0.004 0.000 0.223 133 S C 2.335 176.857 174.600 -0.131 0.000 1.032 133 S CA 1.365 59.521 58.200 -0.074 0.000 1.005 133 S CB -0.261 62.953 63.200 0.024 0.000 0.867 133 S HN 0.392 nan 8.310 nan 0.000 0.449 134 I N 1.306 121.914 120.570 0.063 0.000 2.179 134 I HA -0.227 3.945 4.170 0.004 0.000 0.242 134 I C 2.504 178.630 176.117 0.015 0.000 1.088 134 I CA 1.323 62.675 61.300 0.088 0.000 1.357 134 I CB -0.260 37.920 38.000 0.300 0.000 1.051 134 I HN 0.229 nan 8.210 nan 0.000 0.409 135 K N 0.331 120.743 120.400 0.021 0.000 2.147 135 K HA -0.170 4.153 4.320 0.004 0.000 0.205 135 K C 2.141 178.698 176.600 -0.071 0.000 1.049 135 K CA 1.504 57.792 56.287 0.001 0.000 0.936 135 K CB -0.087 32.438 32.500 0.042 0.000 0.722 135 K HN 0.361 nan 8.250 nan 0.000 0.446 136 C N 1.144 120.343 119.300 -0.168 0.000 2.468 136 C HA 0.139 4.602 4.460 0.004 0.000 0.277 136 C C 0.286 175.165 174.990 -0.185 0.000 1.400 136 C CA -0.027 58.871 59.018 -0.200 0.000 1.770 136 C CB -0.283 27.263 27.740 -0.323 0.000 1.905 136 C HN 0.212 nan 8.230 nan 0.000 0.519 137 K N 0.723 120.990 120.400 -0.222 0.000 2.521 137 K HA 0.240 4.563 4.320 0.004 0.000 0.248 137 K C -2.164 174.292 176.600 -0.241 0.000 0.978 137 K CA -1.619 54.481 56.287 -0.312 0.000 0.947 137 K CB 1.334 33.486 32.500 -0.581 0.000 1.165 137 K HN -0.057 nan 8.250 nan 0.000 0.445 138 P HA -0.122 nan 4.420 nan 0.000 0.216 138 P C -1.509 175.749 177.300 -0.070 0.000 1.150 138 P CA 1.052 64.103 63.100 -0.080 0.000 0.843 138 P CB -0.362 31.305 31.700 -0.055 0.000 0.787 139 P HA -0.117 nan 4.420 nan 0.000 0.221 139 P C 1.307 178.588 177.300 -0.031 0.000 1.145 139 P CA 1.209 64.265 63.100 -0.073 0.000 0.795 139 P CB -0.377 31.235 31.700 -0.146 0.000 0.775 140 L N -1.348 119.777 121.223 -0.164 0.000 2.200 140 L HA -0.031 4.312 4.340 0.004 0.000 0.200 140 L C 2.493 179.550 176.870 0.310 0.000 1.072 140 L CA 1.456 56.242 54.840 -0.090 0.000 0.787 140 L CB -0.974 40.897 42.059 -0.314 0.000 0.957 140 L HN 0.023 nan 8.230 nan 0.000 0.459 141 S N -1.169 114.622 115.700 0.153 0.000 2.387 141 S HA -0.105 4.368 4.470 0.004 0.000 0.226 141 S C 2.084 176.786 174.600 0.171 0.000 1.026 141 S CA 1.051 59.358 58.200 0.178 0.000 0.972 141 S CB -0.331 62.926 63.200 0.095 0.000 0.814 141 S HN 0.246 nan 8.310 nan 0.000 0.477 142 S N 3.692 119.473 115.700 0.136 0.000 2.353 142 S HA -0.007 4.465 4.470 0.004 0.000 0.222 142 S C -0.587 174.102 174.600 0.149 0.000 1.035 142 S CA 1.653 59.926 58.200 0.121 0.000 1.025 142 S CB -1.568 61.685 63.200 0.089 0.000 0.902 142 S HN 0.450 nan 8.310 nan 0.000 0.440 143 P HA -0.058 nan 4.420 nan 0.000 0.216 143 P C 1.217 178.618 177.300 0.168 0.000 1.150 143 P CA 0.968 64.173 63.100 0.175 0.000 0.843 143 P CB -0.167 31.676 31.700 0.238 0.000 0.787 144 I N -1.644 119.045 120.570 0.199 0.000 2.202 144 I HA -0.218 3.954 4.170 0.004 0.000 0.242 144 I C 2.335 178.525 176.117 0.121 0.000 1.091 144 I CA 1.331 62.703 61.300 0.121 0.000 1.368 144 I CB -0.759 37.285 38.000 0.073 0.000 1.058 144 I HN -0.114 nan 8.210 nan 0.000 0.410 145 L N 0.503 121.806 121.223 0.134 0.000 2.083 145 L HA -0.216 4.126 4.340 0.004 0.000 0.209 145 L C 2.525 179.479 176.870 0.140 0.000 1.083 145 L CA 1.440 56.370 54.840 0.151 0.000 0.752 145 L CB -0.503 41.631 42.059 0.124 0.000 0.899 145 L HN 0.263 nan 8.230 nan 0.000 0.433 146 E N -0.108 120.160 120.200 0.114 0.000 2.171 146 E HA -0.231 4.122 4.350 0.004 0.000 0.197 146 E C 1.969 178.624 176.600 0.092 0.000 0.997 146 E CA 1.117 57.571 56.400 0.089 0.000 0.810 146 E CB -0.063 29.682 29.700 0.075 0.000 0.738 146 E HN 0.516 nan 8.360 nan 0.000 0.467 147 L N -0.454 120.839 121.223 0.118 0.000 2.585 147 L HA 0.126 4.469 4.340 0.004 0.000 0.226 147 L C 1.255 178.222 176.870 0.162 0.000 1.113 147 L CA -0.195 54.715 54.840 0.118 0.000 0.876 147 L CB -0.034 42.100 42.059 0.125 0.000 1.072 147 L HN 0.177 nan 8.230 nan 0.000 0.468 148 H N -0.083 119.013 119.070 0.044 0.000 2.546 148 H HA 0.055 4.616 4.556 0.008 0.000 0.365 148 H C 0.886 176.232 175.328 0.029 0.000 1.220 148 H CA 0.168 56.236 56.048 0.033 0.000 1.386 148 H CB 1.579 31.360 29.762 0.032 0.000 1.510 148 H HN 0.053 nan 8.280 nan 0.000 0.591 149 S N 1.807 117.301 115.700 -0.344 0.000 2.548 149 S HA 0.100 4.572 4.470 0.004 0.000 0.215 149 S C 0.119 174.487 174.600 -0.388 0.000 0.976 149 S CA -0.256 57.773 58.200 -0.285 0.000 0.908 149 S CB 0.413 63.516 63.200 -0.162 0.000 0.781 149 S HN 0.512 nan 8.310 nan 0.000 0.519 150 E N 1.959 121.735 120.200 -0.706 0.000 2.281 150 E HA 0.245 4.597 4.350 0.004 0.000 0.262 150 E C -0.528 175.996 176.600 -0.127 0.000 0.933 150 E CA -0.491 55.699 56.400 -0.350 0.000 0.809 150 E CB 1.082 30.605 29.700 -0.296 0.000 1.242 150 E HN 0.320 nan 8.360 nan 0.000 0.418 151 D N -0.550 119.829 120.400 -0.035 0.000 2.328 151 D HA 0.012 4.655 4.640 0.004 0.000 0.226 151 D C 0.222 176.557 176.300 0.058 0.000 1.066 151 D CA 0.141 54.152 54.000 0.019 0.000 0.861 151 D CB 0.417 41.223 40.800 0.010 0.000 0.912 151 D HN 0.118 nan 8.370 nan 0.000 0.521 152 T N -0.157 114.451 114.554 0.090 0.000 2.894 152 T HA 0.515 4.868 4.350 0.004 0.000 0.309 152 T C -1.548 173.259 174.700 0.178 0.000 1.208 152 T CA -0.762 61.404 62.100 0.110 0.000 1.016 152 T CB 1.326 70.236 68.868 0.071 0.000 1.192 152 T HN -0.032 nan 8.240 nan 0.000 0.491 153 L N 3.388 124.685 121.223 0.124 0.000 2.282 153 L HA 0.535 4.878 4.340 0.004 0.000 0.288 153 L C -0.262 176.645 176.870 0.061 0.000 1.033 153 L CA -0.871 54.019 54.840 0.084 0.000 0.807 153 L CB 1.593 43.677 42.059 0.042 0.000 1.209 153 L HN 0.544 nan 8.230 nan 0.000 0.423 154 Q N 3.635 123.467 119.800 0.053 0.000 2.337 154 Q HA 0.378 4.720 4.340 0.004 0.000 0.255 154 Q C -0.055 175.954 176.000 0.017 0.000 0.997 154 Q CA 0.637 56.462 55.803 0.037 0.000 0.925 154 Q CB 1.245 30.008 28.738 0.043 0.000 1.212 154 Q HN 0.543 nan 8.270 nan 0.000 0.436 155 M N 1.223 120.836 119.600 0.022 0.000 2.603 155 M HA 0.230 4.713 4.480 0.004 0.000 0.380 155 M C -0.870 175.441 176.300 0.018 0.000 1.158 155 M CA -0.311 55.002 55.300 0.023 0.000 0.921 155 M CB 0.776 33.403 32.600 0.044 0.000 1.417 155 M HN 0.444 nan 8.290 nan 0.000 0.523 156 D N 1.564 121.966 120.400 0.004 0.000 2.390 156 D HA 0.455 5.097 4.640 0.004 0.000 0.249 156 D C 1.047 177.312 176.300 -0.057 0.000 1.144 156 D CA 1.419 55.408 54.000 -0.019 0.000 0.880 156 D CB 0.785 41.575 40.800 -0.017 0.000 1.182 156 D HN 0.419 nan 8.370 nan 0.000 0.451 157 G N 2.295 111.024 108.800 -0.118 0.000 2.514 157 G HA2 -0.281 3.682 3.960 0.004 0.000 0.265 157 G HA3 -0.281 3.682 3.960 0.004 0.000 0.265 157 G C 0.218 174.970 174.900 -0.246 0.000 1.150 157 G CA -0.337 44.585 45.100 -0.297 0.000 0.959 157 G HN 0.669 nan 8.290 nan 0.000 0.556 158 H N 0.434 119.520 119.070 0.026 0.000 2.505 158 H HA 0.545 5.103 4.556 0.004 0.000 0.286 158 H C 0.549 175.887 175.328 0.016 0.000 1.072 158 H CA 0.475 56.539 56.048 0.028 0.000 1.141 158 H CB 0.189 29.968 29.762 0.030 0.000 1.550 158 H HN 0.386 nan 8.280 nan 0.000 0.547 159 I N 1.392 122.010 120.570 0.081 0.000 2.569 159 I HA 0.181 4.354 4.170 0.004 0.000 0.290 159 I C -0.907 175.210 176.117 -0.000 0.000 1.088 159 I CA -0.682 60.639 61.300 0.036 0.000 1.047 159 I CB 3.406 41.425 38.000 0.032 0.000 1.237 159 I HN -0.053 nan 8.210 nan 0.000 0.421 160 L N 5.737 126.934 121.223 -0.044 0.000 2.305 160 L HA 0.617 4.960 4.340 0.004 0.000 0.284 160 L C -1.468 175.314 176.870 -0.147 0.000 1.013 160 L CA -0.166 54.624 54.840 -0.084 0.000 0.819 160 L CB 1.381 43.382 42.059 -0.097 0.000 1.227 160 L HN 0.509 nan 8.230 nan 0.000 0.417 161 D N 2.816 123.140 120.400 -0.127 0.000 2.498 161 D HA 0.692 5.334 4.640 0.004 0.000 0.247 161 D C -1.080 175.072 176.300 -0.246 0.000 1.070 161 D CA 0.053 53.961 54.000 -0.153 0.000 0.842 161 D CB 2.173 42.940 40.800 -0.054 0.000 1.361 161 D HN 0.632 nan 8.370 nan 0.000 0.484 162 S N 2.048 117.554 115.700 -0.324 0.000 2.656 162 S HA 0.327 4.800 4.470 0.004 0.000 0.273 162 S C 0.763 175.230 174.600 -0.223 0.000 1.168 162 S CA -0.786 57.060 58.200 -0.589 0.000 0.817 162 S CB 1.664 64.490 63.200 -0.624 0.000 1.146 162 S HN 0.368 nan 8.310 nan 0.000 0.475 163 K N 0.108 120.524 120.400 0.027 0.000 2.063 163 K HA 0.010 4.333 4.320 0.004 0.000 0.208 163 K C 1.200 177.805 176.600 0.009 0.000 1.048 163 K CA 1.223 57.587 56.287 0.129 0.000 0.928 163 K CB -0.067 32.572 32.500 0.233 0.000 0.713 163 K HN 0.493 nan 8.250 nan 0.000 0.442 164 R N -1.287 119.205 120.500 -0.014 0.000 2.437 164 R HA 0.107 4.449 4.340 0.004 0.000 0.257 164 R C -0.604 175.642 176.300 -0.089 0.000 0.927 164 R CA -0.021 56.083 56.100 0.006 0.000 1.078 164 R CB 0.494 30.878 30.300 0.139 0.000 1.161 164 R HN 0.163 nan 8.270 nan 0.000 0.529 165 Y N 0.099 120.123 120.300 -0.460 0.000 2.399 165 Y HA 0.563 5.114 4.550 0.003 0.000 0.327 165 Y C -1.798 173.789 175.900 -0.520 0.000 1.111 165 Y CA -1.533 56.154 58.100 -0.688 0.000 1.047 165 Y CB 1.675 39.348 38.460 -1.311 0.000 1.259 165 Y HN 0.035 nan 8.280 nan 0.000 0.434 166 A N 4.679 126.976 122.820 -0.872 0.000 2.414 166 A HA 0.852 5.174 4.320 0.004 0.000 0.306 166 A C -2.036 175.171 177.584 -0.629 0.000 1.054 166 A CA -0.695 50.962 52.037 -0.633 0.000 0.724 166 A CB 1.537 20.338 19.000 -0.331 0.000 1.267 166 A HN 0.570 nan 8.150 nan 0.000 0.418 167 V N 2.940 122.585 119.914 -0.449 0.000 2.444 167 V HA 0.504 4.627 4.120 0.004 0.000 0.294 167 V C -0.703 175.338 176.094 -0.088 0.000 1.022 167 V CA -0.125 62.018 62.300 -0.260 0.000 0.850 167 V CB 1.252 32.939 31.823 -0.227 0.000 0.992 167 V HN 0.727 nan 8.190 nan 0.000 0.426 168 I N 3.457 124.010 120.570 -0.029 0.000 2.447 168 I HA 0.547 4.719 4.170 0.004 0.000 0.287 168 I C 0.799 176.920 176.117 0.007 0.000 1.023 168 I CA -0.366 60.939 61.300 0.008 0.000 1.083 168 I CB 2.041 40.055 38.000 0.024 0.000 1.245 168 I HN 0.717 nan 8.210 nan 0.000 0.434 169 G N 5.233 114.053 108.800 0.034 0.000 2.394 169 G HA2 0.633 4.596 3.960 0.004 0.000 0.298 169 G HA3 0.633 4.596 3.960 0.004 0.000 0.298 169 G C -0.403 174.476 174.900 -0.035 0.000 1.087 169 G CA -0.054 45.047 45.100 0.002 0.000 1.035 169 G HN 0.756 nan 8.290 nan 0.000 0.420 170 A N 2.714 125.486 122.820 -0.080 0.000 2.594 170 A HA 0.614 4.937 4.320 0.004 0.000 0.295 170 A C -1.117 176.345 177.584 -0.204 0.000 1.071 170 A CA -0.727 51.243 52.037 -0.111 0.000 0.685 170 A CB 1.774 20.705 19.000 -0.115 0.000 1.285 170 A HN 0.509 nan 8.150 nan 0.000 0.405 171 D N 1.671 121.965 120.400 -0.177 0.000 2.295 171 D HA 0.319 4.961 4.640 0.004 0.000 0.248 171 D C 0.892 177.043 176.300 -0.249 0.000 1.154 171 D CA -0.182 53.663 54.000 -0.259 0.000 0.857 171 D CB 0.921 41.694 40.800 -0.045 0.000 1.117 171 D HN 0.431 nan 8.370 nan 0.000 0.468 172 L N 3.538 124.575 121.223 -0.310 0.000 2.450 172 L HA -0.065 4.278 4.340 0.004 0.000 0.224 172 L C 2.114 178.888 176.870 -0.161 0.000 1.149 172 L CA 0.741 55.447 54.840 -0.223 0.000 0.816 172 L CB -0.085 41.869 42.059 -0.176 0.000 0.932 172 L HN 0.257 nan 8.230 nan 0.000 0.449 173 R N -0.878 119.551 120.500 -0.120 0.000 2.297 173 R HA 0.009 4.352 4.340 0.004 0.000 0.197 173 R C 0.199 176.453 176.300 -0.078 0.000 0.943 173 R CA 0.140 56.201 56.100 -0.065 0.000 1.038 173 R CB -0.012 30.282 30.300 -0.010 0.000 0.957 173 R HN 0.065 nan 8.270 nan 0.000 0.484 174 D N 0.694 121.027 120.400 -0.111 0.000 2.479 174 D HA 0.111 4.753 4.640 0.004 0.000 0.247 174 D C 0.767 176.953 176.300 -0.189 0.000 1.119 174 D CA -0.210 53.723 54.000 -0.112 0.000 0.922 174 D CB 0.668 41.421 40.800 -0.078 0.000 1.014 174 D HN -0.003 nan 8.370 nan 0.000 0.510 175 L N 1.483 122.573 121.223 -0.221 0.000 2.201 175 L HA -0.104 4.239 4.340 0.004 0.000 0.212 175 L C 2.234 178.898 176.870 -0.343 0.000 1.105 175 L CA 0.521 55.122 54.840 -0.398 0.000 0.775 175 L CB -0.137 41.690 42.059 -0.387 0.000 0.913 175 L HN 0.238 nan 8.230 nan 0.000 0.440 176 S N -0.391 115.204 115.700 -0.175 0.000 2.356 176 S HA -0.238 4.235 4.470 0.004 0.000 0.223 176 S C 1.897 176.433 174.600 -0.106 0.000 1.032 176 S CA 1.454 59.592 58.200 -0.104 0.000 1.005 176 S CB -0.171 62.995 63.200 -0.055 0.000 0.867 176 S HN 0.448 nan 8.310 nan 0.000 0.449 177 E N 0.683 120.816 120.200 -0.111 0.000 2.058 177 E HA -0.195 4.157 4.350 0.004 0.000 0.194 177 E C 2.138 178.662 176.600 -0.127 0.000 0.997 177 E CA 1.108 57.452 56.400 -0.093 0.000 0.801 177 E CB -0.194 29.458 29.700 -0.079 0.000 0.746 177 E HN 0.299 nan 8.360 nan 0.000 0.450 178 L N 1.775 122.867 121.223 -0.218 0.000 1.971 178 L HA -0.239 4.103 4.340 0.004 0.000 0.215 178 L C 2.361 179.101 176.870 -0.216 0.000 1.072 178 L CA 2.458 57.127 54.840 -0.284 0.000 0.758 178 L CB -0.685 41.063 42.059 -0.518 0.000 0.889 178 L HN 0.221 nan 8.230 nan 0.000 0.433 179 E N -0.831 119.232 120.200 -0.228 0.000 2.077 179 E HA -0.302 4.050 4.350 0.004 0.000 0.193 179 E C 2.134 178.752 176.600 0.029 0.000 0.989 179 E CA 1.367 57.788 56.400 0.034 0.000 0.800 179 E CB -0.220 29.596 29.700 0.193 0.000 0.746 179 E HN 0.695 nan 8.360 nan 0.000 0.452 180 E N 0.602 120.796 120.200 -0.010 0.000 2.038 180 E HA -0.255 4.098 4.350 0.004 0.000 0.195 180 E C 1.952 178.557 176.600 0.009 0.000 1.000 180 E CA 1.560 57.962 56.400 0.003 0.000 0.803 180 E CB 0.064 29.760 29.700 -0.007 0.000 0.750 180 E HN 0.133 nan 8.360 nan 0.000 0.448 181 K N 0.051 120.448 120.400 -0.005 0.000 2.103 181 K HA -0.054 4.268 4.320 0.004 0.000 0.204 181 K C 2.307 178.924 176.600 0.028 0.000 1.052 181 K CA 0.854 57.148 56.287 0.012 0.000 0.945 181 K CB -0.040 32.461 32.500 0.002 0.000 0.722 181 K HN 0.187 nan 8.250 nan 0.000 0.443 182 L N 1.178 122.404 121.223 0.006 0.000 2.046 182 L HA -0.215 4.128 4.340 0.004 0.000 0.208 182 L C 2.203 179.070 176.870 -0.004 0.000 1.077 182 L CA 1.486 56.310 54.840 -0.027 0.000 0.747 182 L CB -0.242 41.776 42.059 -0.069 0.000 0.896 182 L HN 0.106 nan 8.230 nan 0.000 0.432 183 K N -0.203 120.209 120.400 0.019 0.000 2.148 183 K HA -0.195 4.127 4.320 0.004 0.000 0.204 183 K C 2.117 178.752 176.600 0.057 0.000 1.050 183 K CA 0.917 57.223 56.287 0.032 0.000 0.942 183 K CB -0.050 32.466 32.500 0.026 0.000 0.724 183 K HN 0.150 nan 8.250 nan 0.000 0.446 184 K N 0.599 121.033 120.400 0.055 0.000 2.152 184 K HA -0.129 4.194 4.320 0.004 0.000 0.206 184 K C 0.956 177.609 176.600 0.088 0.000 1.048 184 K CA 1.181 57.504 56.287 0.060 0.000 0.933 184 K CB 0.024 32.553 32.500 0.048 0.000 0.721 184 K HN 0.160 nan 8.250 nan 0.000 0.447 185 C N 1.896 121.275 119.300 0.131 0.000 2.480 185 C HA 0.237 4.699 4.460 0.004 0.000 0.317 185 C C -0.184 174.984 174.990 0.296 0.000 1.300 185 C CA -0.582 58.557 59.018 0.201 0.000 1.706 185 C CB -1.752 26.147 27.740 0.265 0.000 1.840 185 C HN 0.547 nan 8.230 nan 0.000 0.596 186 N N 0.012 118.833 118.700 0.201 0.000 2.754 186 N HA -0.192 4.551 4.740 0.004 0.000 0.248 186 N C -0.142 175.530 175.510 0.271 0.000 1.093 186 N CA 0.711 53.876 53.050 0.192 0.000 0.699 186 N CB -1.117 37.465 38.487 0.159 0.000 1.016 186 N HN 0.696 nan 8.380 nan 0.000 0.552 187 M N 0.762 120.466 119.600 0.174 0.000 2.246 187 M HA 0.040 4.522 4.480 0.004 0.000 0.350 187 M C 0.301 176.634 176.300 0.055 0.000 1.406 187 M CA 0.260 55.548 55.300 -0.021 0.000 1.089 187 M CB 0.315 32.636 32.600 -0.464 0.000 1.782 187 M HN 0.116 nan 8.290 nan 0.000 0.457 188 N N 3.096 121.866 118.700 0.116 0.000 2.469 188 N HA 0.171 4.914 4.740 0.004 0.000 0.253 188 N C 0.525 176.113 175.510 0.130 0.000 0.970 188 N CA -0.270 52.839 53.050 0.098 0.000 0.940 188 N CB 1.227 39.776 38.487 0.103 0.000 1.128 188 N HN 0.730 nan 8.380 nan 0.000 0.503 189 T N 0.326 114.902 114.554 0.036 0.000 3.098 189 T HA -0.063 4.289 4.350 0.004 0.000 0.266 189 T C 0.854 175.603 174.700 0.082 0.000 1.145 189 T CA 0.893 62.977 62.100 -0.026 0.000 1.092 189 T CB 0.019 68.694 68.868 -0.321 0.000 0.908 189 T HN 0.382 nan 8.240 nan 0.000 0.526 190 Q N 0.156 119.998 119.800 0.070 0.000 2.392 190 Q HA 0.391 4.734 4.340 0.004 0.000 0.203 190 Q C 0.535 176.571 176.000 0.059 0.000 0.917 190 Q CA 0.073 55.909 55.803 0.055 0.000 0.939 190 Q CB 0.204 28.959 28.738 0.029 0.000 1.063 190 Q HN 0.550 nan 8.270 nan 0.000 0.516 191 L N 2.359 123.627 121.223 0.075 0.000 2.357 191 L HA 0.285 4.628 4.340 0.004 0.000 0.273 191 L C -2.146 174.760 176.870 0.061 0.000 1.080 191 L CA -2.039 52.807 54.840 0.010 0.000 0.803 191 L CB 0.766 42.810 42.059 -0.026 0.000 1.174 191 L HN -0.169 nan 8.230 nan 0.000 0.443 192 P HA 0.054 nan 4.420 nan 0.000 0.264 192 P C -1.033 176.381 177.300 0.188 0.000 1.193 192 P CA 0.138 63.311 63.100 0.121 0.000 0.763 192 P CB 0.516 32.251 31.700 0.059 0.000 0.810 193 T N 3.871 118.462 114.554 0.062 0.000 2.881 193 T HA 0.449 4.802 4.350 0.004 0.000 0.290 193 T C -0.769 173.680 174.700 -0.418 0.000 1.000 193 T CA -0.435 61.508 62.100 -0.262 0.000 0.978 193 T CB 0.828 69.123 68.868 -0.955 0.000 0.997 193 T HN 0.137 nan 8.240 nan 0.000 0.443 194 L N 4.678 125.502 121.223 -0.665 0.000 2.272 194 L HA 0.706 5.048 4.340 0.004 0.000 0.289 194 L C -1.578 174.949 176.870 -0.573 0.000 1.032 194 L CA -0.451 53.856 54.840 -0.888 0.000 0.810 194 L CB 0.404 41.602 42.059 -1.436 0.000 1.205 194 L HN 0.508 nan 8.230 nan 0.000 0.422 195 L N 6.307 127.218 121.223 -0.521 0.000 2.334 195 L HA 0.607 4.950 4.340 0.004 0.000 0.276 195 L C -0.551 175.822 176.870 -0.827 0.000 1.014 195 L CA -0.135 54.367 54.840 -0.562 0.000 0.815 195 L CB 1.746 43.562 42.059 -0.404 0.000 1.268 195 L HN 0.498 nan 8.230 nan 0.000 0.428 196 I N 2.085 122.276 120.570 -0.632 0.000 2.498 196 I HA 0.705 4.877 4.170 0.004 0.000 0.290 196 I C -0.399 175.493 176.117 -0.376 0.000 1.032 196 I CA -0.577 60.422 61.300 -0.503 0.000 1.073 196 I CB 2.106 39.938 38.000 -0.280 0.000 1.251 196 I HN 0.661 nan 8.210 nan 0.000 0.426 197 A N 5.143 127.800 122.820 -0.271 0.000 2.586 197 A HA 0.396 4.719 4.320 0.004 0.000 0.320 197 A C -0.470 177.152 177.584 0.064 0.000 1.281 197 A CA -0.424 51.596 52.037 -0.027 0.000 0.775 197 A CB 0.466 19.550 19.000 0.140 0.000 1.122 197 A HN 0.747 nan 8.150 nan 0.000 0.470 198 E N 1.528 121.769 120.200 0.068 0.000 2.014 198 E HA 0.372 4.724 4.350 0.004 0.000 0.275 198 E C -0.431 176.290 176.600 0.201 0.000 0.997 198 E CA -0.287 56.190 56.400 0.129 0.000 0.804 198 E CB 0.395 30.107 29.700 0.020 0.000 1.090 198 E HN 0.827 nan 8.360 nan 0.000 0.401 199 C N 3.853 123.323 119.300 0.283 0.000 4.234 199 C HA -0.143 4.320 4.460 0.004 0.000 0.308 199 C C 0.892 176.020 174.990 0.230 0.000 1.286 199 C CA 0.392 59.562 59.018 0.255 0.000 2.102 199 C CB -1.956 25.987 27.740 0.338 0.000 1.311 199 C HN 0.737 nan 8.230 nan 0.000 0.689 200 V N -0.166 119.837 119.914 0.149 0.000 3.141 200 V HA 0.069 4.191 4.120 0.004 0.000 0.225 200 V C 1.854 178.020 176.094 0.120 0.000 1.352 200 V CA 1.051 63.480 62.300 0.216 0.000 1.316 200 V CB -0.311 31.614 31.823 0.169 0.000 1.126 200 V HN 0.555 nan 8.190 nan 0.000 0.493 201 L N 0.264 121.520 121.223 0.056 0.000 2.131 201 L HA -0.100 4.242 4.340 0.004 0.000 0.210 201 L C 2.470 179.313 176.870 -0.045 0.000 1.092 201 L CA 1.204 56.063 54.840 0.033 0.000 0.759 201 L CB -0.512 41.571 42.059 0.040 0.000 0.903 201 L HN 0.296 nan 8.230 nan 0.000 0.435 202 V N -0.746 119.060 119.914 -0.179 0.000 2.867 202 V HA -0.281 3.842 4.120 0.004 0.000 0.260 202 V C 1.824 177.761 176.094 -0.262 0.000 1.099 202 V CA 1.613 63.750 62.300 -0.272 0.000 1.122 202 V CB -0.476 31.116 31.823 -0.385 0.000 0.708 202 V HN 0.416 nan 8.190 nan 0.000 0.490 203 Y N -0.207 120.127 120.300 0.057 0.000 2.511 203 Y HA 0.275 4.828 4.550 0.004 0.000 0.279 203 Y C 1.181 177.117 175.900 0.062 0.000 1.157 203 Y CA -0.075 58.065 58.100 0.066 0.000 1.300 203 Y CB 0.033 38.550 38.460 0.096 0.000 1.052 203 Y HN 0.339 nan 8.280 nan 0.000 0.529 204 M N -0.561 119.130 119.600 0.151 0.000 2.705 204 M HA 0.512 4.995 4.480 0.004 0.000 0.311 204 M C 0.249 176.582 176.300 0.056 0.000 1.214 204 M CA -1.026 54.336 55.300 0.103 0.000 0.920 204 M CB 1.153 33.801 32.600 0.081 0.000 1.687 204 M HN -0.026 nan 8.290 nan 0.000 0.481 205 T N -1.788 112.793 114.554 0.045 0.000 2.855 205 T HA 0.217 4.570 4.350 0.004 0.000 0.314 205 T C -2.115 172.593 174.700 0.013 0.000 1.077 205 T CA -0.900 61.215 62.100 0.025 0.000 1.095 205 T CB -0.035 68.847 68.868 0.022 0.000 0.987 205 T HN 0.546 nan 8.240 nan 0.000 0.546 206 P HA -0.089 nan 4.420 nan 0.000 0.218 206 P C 1.442 178.742 177.300 -0.001 0.000 1.148 206 P CA 1.058 64.154 63.100 -0.006 0.000 0.822 206 P CB 0.077 31.770 31.700 -0.010 0.000 0.784 207 E N -0.231 119.971 120.200 0.004 0.000 2.072 207 E HA -0.220 4.133 4.350 0.004 0.000 0.191 207 E C 1.953 178.560 176.600 0.012 0.000 0.985 207 E CA 0.989 57.393 56.400 0.007 0.000 0.801 207 E CB -0.183 29.521 29.700 0.007 0.000 0.750 207 E HN 0.276 nan 8.360 nan 0.000 0.452 208 Q N 0.074 119.882 119.800 0.013 0.000 2.079 208 Q HA -0.127 4.215 4.340 0.004 0.000 0.200 208 Q C 2.401 178.412 176.000 0.019 0.000 0.974 208 Q CA 1.862 57.674 55.803 0.015 0.000 0.840 208 Q CB 0.011 28.760 28.738 0.018 0.000 0.898 208 Q HN 0.296 nan 8.270 nan 0.000 0.430 209 S N 0.284 115.995 115.700 0.017 0.000 2.387 209 S HA -0.009 4.464 4.470 0.004 0.000 0.226 209 S C 2.174 176.778 174.600 0.005 0.000 1.026 209 S CA 0.637 58.846 58.200 0.015 0.000 0.972 209 S CB -0.248 62.954 63.200 0.003 0.000 0.814 209 S HN 0.354 nan 8.310 nan 0.000 0.477 210 A N 3.128 125.950 122.820 0.003 0.000 1.908 210 A HA -0.138 4.185 4.320 0.004 0.000 0.218 210 A C 2.149 179.759 177.584 0.043 0.000 1.181 210 A CA 1.816 53.859 52.037 0.010 0.000 0.627 210 A CB -0.989 18.015 19.000 0.007 0.000 0.818 210 A HN 0.545 nan 8.150 nan 0.000 0.445 211 N N -0.283 118.445 118.700 0.047 0.000 2.120 211 N HA -0.130 4.612 4.740 0.004 0.000 0.188 211 N C 1.560 177.152 175.510 0.136 0.000 1.024 211 N CA 1.427 54.521 53.050 0.074 0.000 0.852 211 N CB -0.580 37.934 38.487 0.044 0.000 1.003 211 N HN 0.419 nan 8.380 nan 0.000 0.424 212 L N 1.027 122.321 121.223 0.117 0.000 2.046 212 L HA -0.015 4.327 4.340 0.004 0.000 0.208 212 L C 1.947 179.003 176.870 0.311 0.000 1.077 212 L CA 1.322 56.282 54.840 0.200 0.000 0.747 212 L CB -0.662 41.477 42.059 0.133 0.000 0.896 212 L HN 0.118 nan 8.230 nan 0.000 0.432 213 L N -0.726 120.583 121.223 0.144 0.000 2.056 213 L HA -0.194 4.149 4.340 0.004 0.000 0.207 213 L C 2.586 179.640 176.870 0.308 0.000 1.078 213 L CA 1.333 56.244 54.840 0.118 0.000 0.749 213 L CB -0.531 41.485 42.059 -0.072 0.000 0.901 213 L HN 0.245 nan 8.230 nan 0.000 0.433 214 K N -0.184 120.329 120.400 0.187 0.000 2.057 214 K HA -0.254 4.069 4.320 0.004 0.000 0.206 214 K C 1.895 178.555 176.600 0.101 0.000 1.050 214 K CA 1.504 57.851 56.287 0.099 0.000 0.935 214 K CB -0.662 31.881 32.500 0.071 0.000 0.715 214 K HN 0.309 nan 8.250 nan 0.000 0.439 215 W N 0.889 122.207 121.300 0.029 0.000 2.318 215 W HA -0.237 4.425 4.660 0.003 0.000 0.313 215 W C 1.852 178.402 176.519 0.052 0.000 1.221 215 W CA 2.840 60.196 57.345 0.017 0.000 1.266 215 W CB -0.656 28.821 29.460 0.028 0.000 1.150 215 W HN 0.132 nan 8.180 nan 0.000 0.496 216 A N 0.759 123.678 122.820 0.166 0.000 1.902 216 A HA -0.054 4.268 4.320 0.004 0.000 0.217 216 A C 2.125 179.666 177.584 -0.071 0.000 1.181 216 A CA 2.693 54.780 52.037 0.083 0.000 0.623 216 A CB -1.591 17.850 19.000 0.734 0.000 0.818 216 A HN 0.486 nan 8.150 nan 0.000 0.443 217 A N 0.256 122.936 122.820 -0.234 0.000 1.877 217 A HA -0.198 4.125 4.320 0.004 0.000 0.216 217 A C 1.911 179.216 177.584 -0.466 0.000 1.186 217 A CA 1.823 53.427 52.037 -0.721 0.000 0.620 217 A CB -0.663 17.759 19.000 -0.964 0.000 0.822 217 A HN 0.531 nan 8.150 nan 0.000 0.443 218 N N 0.410 118.890 118.700 -0.367 0.000 2.166 218 N HA -0.089 4.653 4.740 0.004 0.000 0.186 218 N C 1.861 177.110 175.510 -0.435 0.000 1.019 218 N CA 1.602 54.453 53.050 -0.331 0.000 0.856 218 N CB -0.418 37.922 38.487 -0.246 0.000 0.993 218 N HN 0.455 nan 8.380 nan 0.000 0.426 219 S N -0.388 114.908 115.700 -0.673 0.000 2.406 219 S HA 0.085 4.557 4.470 0.004 0.000 0.228 219 S C 0.112 174.135 174.600 -0.963 0.000 1.020 219 S CA 0.638 58.250 58.200 -0.981 0.000 0.965 219 S CB 0.040 62.249 63.200 -1.651 0.000 0.798 219 S HN 0.170 nan 8.310 nan 0.000 0.488 220 F N 0.990 120.742 119.950 -0.329 0.000 2.507 220 F HA 0.382 4.911 4.527 0.003 0.000 0.328 220 F C 1.038 176.721 175.800 -0.195 0.000 1.136 220 F CA -1.309 56.561 58.000 -0.216 0.000 0.930 220 F CB 1.296 40.205 39.000 -0.152 0.000 1.166 220 F HN -0.032 nan 8.300 nan 0.000 0.436 221 E N 3.087 123.302 120.200 0.024 0.000 2.077 221 E HA -0.073 4.279 4.350 0.004 0.000 0.193 221 E C 0.013 176.629 176.600 0.026 0.000 0.989 221 E CA 1.074 57.468 56.400 -0.010 0.000 0.800 221 E CB 0.332 30.026 29.700 -0.010 0.000 0.746 221 E HN 0.575 nan 8.360 nan 0.000 0.452 222 R N -0.028 120.525 120.500 0.089 0.000 2.388 222 R HA 0.644 4.987 4.340 0.004 0.000 0.314 222 R C -1.136 175.260 176.300 0.161 0.000 0.959 222 R CA -0.249 55.917 56.100 0.110 0.000 0.851 222 R CB 2.115 32.471 30.300 0.094 0.000 1.168 222 R HN 0.104 nan 8.270 nan 0.000 0.472 223 A N 2.954 125.904 122.820 0.216 0.000 2.610 223 A HA 0.757 5.080 4.320 0.004 0.000 0.291 223 A C -1.583 176.279 177.584 0.462 0.000 1.086 223 A CA -0.769 51.438 52.037 0.282 0.000 0.677 223 A CB 2.206 21.360 19.000 0.257 0.000 1.278 223 A HN 0.664 nan 8.150 nan 0.000 0.414 224 M N 0.656 120.435 119.600 0.298 0.000 2.484 224 M HA 0.774 5.256 4.480 0.004 0.000 0.289 224 M C -2.334 173.918 176.300 -0.079 0.000 1.206 224 M CA -0.550 54.851 55.300 0.169 0.000 0.892 224 M CB 1.878 34.521 32.600 0.071 0.000 1.712 224 M HN 0.785 nan 8.290 nan 0.000 0.462 225 F N 4.637 124.341 119.950 -0.411 0.000 2.539 225 F HA 0.656 5.186 4.527 0.004 0.000 0.318 225 F C -1.541 174.100 175.800 -0.266 0.000 1.135 225 F CA -0.577 57.127 58.000 -0.493 0.000 0.915 225 F CB 1.345 39.735 39.000 -1.017 0.000 1.176 225 F HN 0.439 nan 8.300 nan 0.000 0.440 226 I N 4.911 125.313 120.570 -0.279 0.000 2.354 226 I HA 0.306 4.479 4.170 0.004 0.000 0.292 226 I C -0.941 175.190 176.117 0.023 0.000 0.989 226 I CA -0.702 60.573 61.300 -0.041 0.000 1.188 226 I CB 1.694 39.623 38.000 -0.118 0.000 1.342 226 I HN 0.513 nan 8.210 nan 0.000 0.457 227 N N 5.866 124.680 118.700 0.190 0.000 2.399 227 N HA 0.287 5.030 4.740 0.004 0.000 0.280 227 N C -1.652 173.962 175.510 0.172 0.000 1.008 227 N CA -0.462 52.707 53.050 0.198 0.000 0.894 227 N CB 1.059 39.665 38.487 0.200 0.000 1.273 227 N HN 0.451 nan 8.380 nan 0.000 0.486 228 Y N 3.451 123.778 120.300 0.045 0.000 2.335 228 Y HA 0.506 5.058 4.550 0.004 0.000 0.338 228 Y C -0.341 175.594 175.900 0.058 0.000 0.977 228 Y CA -0.260 57.865 58.100 0.042 0.000 1.114 228 Y CB 0.768 39.231 38.460 0.004 0.000 1.182 228 Y HN 0.738 nan 8.280 nan 0.000 0.463 229 E N 2.285 122.186 120.200 -0.498 0.000 2.238 229 E HA 0.221 4.574 4.350 0.004 0.000 0.252 229 E C -1.565 174.814 176.600 -0.369 0.000 1.317 229 E CA -1.215 55.001 56.400 -0.306 0.000 0.921 229 E CB 0.847 30.463 29.700 -0.141 0.000 1.626 229 E HN 0.513 nan 8.360 nan 0.000 0.488 230 Q N 0.129 119.720 119.800 -0.349 0.000 2.492 230 Q HA 0.605 4.948 4.340 0.004 0.000 0.238 230 Q C -0.760 175.047 176.000 -0.322 0.000 1.045 230 Q CA -0.102 55.390 55.803 -0.517 0.000 0.934 230 Q CB 1.409 29.881 28.738 -0.443 0.000 1.276 230 Q HN 0.375 nan 8.270 nan 0.000 0.521 231 V N 0.993 120.731 119.914 -0.292 0.000 3.242 231 V HA 0.294 4.416 4.120 0.004 0.000 0.298 231 V C -1.354 174.614 176.094 -0.211 0.000 1.352 231 V CA -0.698 61.477 62.300 -0.209 0.000 1.052 231 V CB 2.280 33.987 31.823 -0.192 0.000 1.101 231 V HN 0.935 nan 8.190 nan 0.000 0.446 232 N N 2.994 121.580 118.700 -0.189 0.000 2.735 232 N HA -0.157 4.585 4.740 0.004 0.000 0.248 232 N C 0.513 175.985 175.510 -0.063 0.000 1.083 232 N CA 1.134 54.058 53.050 -0.209 0.000 0.703 232 N CB -0.588 37.639 38.487 -0.433 0.000 1.005 232 N HN 0.594 nan 8.380 nan 0.000 0.550 233 M N -1.359 118.238 119.600 -0.006 0.000 2.618 233 M HA 0.093 4.575 4.480 0.004 0.000 0.240 233 M C 2.060 178.391 176.300 0.052 0.000 1.123 233 M CA 0.664 56.004 55.300 0.067 0.000 1.060 233 M CB -0.593 31.999 32.600 -0.013 0.000 1.535 233 M HN 0.261 nan 8.290 nan 0.000 0.507 234 G N 0.873 109.692 108.800 0.032 0.000 2.572 234 G HA2 -0.086 3.877 3.960 0.004 0.000 0.216 234 G HA3 -0.086 3.877 3.960 0.004 0.000 0.216 234 G C 0.411 175.338 174.900 0.046 0.000 1.133 234 G CA 0.051 45.164 45.100 0.022 0.000 0.791 234 G HN 0.515 nan 8.290 nan 0.000 0.538 235 D N -0.722 119.735 120.400 0.095 0.000 2.414 235 D HA 0.104 4.747 4.640 0.004 0.000 0.251 235 D C 1.510 177.873 176.300 0.105 0.000 1.252 235 D CA -0.833 53.234 54.000 0.112 0.000 0.999 235 D CB 0.678 41.575 40.800 0.161 0.000 1.093 235 D HN 0.007 nan 8.370 nan 0.000 0.515 236 R N -0.883 119.674 120.500 0.094 0.000 2.083 236 R HA -0.162 4.180 4.340 0.004 0.000 0.237 236 R C 2.220 178.549 176.300 0.049 0.000 1.137 236 R CA 1.176 57.312 56.100 0.060 0.000 0.951 236 R CB -0.576 29.759 30.300 0.059 0.000 0.851 236 R HN 0.513 nan 8.270 nan 0.000 0.434 237 F N 0.424 120.334 119.950 -0.066 0.000 2.126 237 F HA -0.109 4.421 4.527 0.004 0.000 0.299 237 F C 2.031 177.693 175.800 -0.230 0.000 1.096 237 F CA 2.015 59.903 58.000 -0.186 0.000 1.255 237 F CB -0.701 38.096 39.000 -0.339 0.000 0.997 237 F HN 0.123 nan 8.300 nan 0.000 0.479 238 G N -0.591 108.192 108.800 -0.028 0.000 2.418 238 G HA2 -0.223 3.740 3.960 0.004 0.000 0.217 238 G HA3 -0.223 3.740 3.960 0.004 0.000 0.217 238 G C 1.464 176.303 174.900 -0.101 0.000 1.158 238 G CA 0.603 45.678 45.100 -0.041 0.000 0.771 238 G HN 0.314 nan 8.290 nan 0.000 0.545 239 Q N 0.243 120.005 119.800 -0.064 0.000 2.124 239 Q HA 0.010 4.353 4.340 0.004 0.000 0.202 239 Q C 2.682 178.618 176.000 -0.107 0.000 0.977 239 Q CA 0.767 56.531 55.803 -0.065 0.000 0.850 239 Q CB -0.323 28.395 28.738 -0.033 0.000 0.901 239 Q HN 0.588 nan 8.270 nan 0.000 0.429 240 I N 0.311 120.782 120.570 -0.164 0.000 2.226 240 I HA -0.268 3.905 4.170 0.004 0.000 0.245 240 I C 2.540 178.515 176.117 -0.237 0.000 1.100 240 I CA 0.948 62.128 61.300 -0.200 0.000 1.374 240 I CB -0.249 37.598 38.000 -0.255 0.000 1.057 240 I HN 0.199 nan 8.210 nan 0.000 0.413 241 M N 0.652 120.051 119.600 -0.335 0.000 2.117 241 M HA -0.229 4.253 4.480 0.004 0.000 0.262 241 M C 2.359 178.578 176.300 -0.135 0.000 1.065 241 M CA 2.022 57.158 55.300 -0.273 0.000 1.114 241 M CB -0.079 32.328 32.600 -0.321 0.000 1.361 241 M HN 0.132 nan 8.290 nan 0.000 0.408 242 I N 0.059 120.561 120.570 -0.112 0.000 2.163 242 I HA -0.292 3.880 4.170 0.004 0.000 0.243 242 I C 2.284 178.376 176.117 -0.042 0.000 1.085 242 I CA 1.418 62.682 61.300 -0.059 0.000 1.347 242 I CB -0.406 37.564 38.000 -0.050 0.000 1.044 242 I HN 0.313 nan 8.210 nan 0.000 0.408 243 E N 0.965 121.131 120.200 -0.056 0.000 2.106 243 E HA -0.172 4.180 4.350 0.004 0.000 0.192 243 E C 1.856 178.433 176.600 -0.037 0.000 0.984 243 E CA 1.081 57.456 56.400 -0.042 0.000 0.806 243 E CB -0.106 29.566 29.700 -0.046 0.000 0.750 243 E HN 0.328 nan 8.360 nan 0.000 0.458 244 N N -0.263 118.405 118.700 -0.053 0.000 2.223 244 N HA -0.109 4.633 4.740 0.004 0.000 0.185 244 N C 1.606 177.109 175.510 -0.011 0.000 1.016 244 N CA 0.824 53.850 53.050 -0.039 0.000 0.863 244 N CB -0.073 38.378 38.487 -0.061 0.000 0.983 244 N HN 0.248 nan 8.380 nan 0.000 0.429 245 L N 0.058 121.281 121.223 0.001 0.000 2.209 245 L HA 0.083 4.425 4.340 0.004 0.000 0.207 245 L C 2.246 179.136 176.870 0.033 0.000 1.094 245 L CA 0.502 55.364 54.840 0.037 0.000 0.790 245 L CB -0.132 41.971 42.059 0.072 0.000 0.932 245 L HN -0.014 nan 8.230 nan 0.000 0.447 246 R N -0.078 120.433 120.500 0.018 0.000 2.189 246 R HA -0.116 4.227 4.340 0.004 0.000 0.223 246 R C 2.297 178.600 176.300 0.005 0.000 1.092 246 R CA 0.786 56.894 56.100 0.014 0.000 0.989 246 R CB -0.164 30.139 30.300 0.005 0.000 0.876 246 R HN 0.220 nan 8.270 nan 0.000 0.457 247 R N 0.796 121.296 120.500 -0.000 0.000 2.235 247 R HA -0.030 4.312 4.340 0.004 0.000 0.213 247 R C 0.710 177.009 176.300 -0.002 0.000 1.059 247 R CA 0.995 57.093 56.100 -0.004 0.000 0.997 247 R CB 0.250 30.545 30.300 -0.009 0.000 0.884 247 R HN 0.060 nan 8.270 nan 0.000 0.462 248 R N 0.247 120.749 120.500 0.004 0.000 2.696 248 R HA 0.139 4.481 4.340 0.004 0.000 0.355 248 R C -0.384 175.916 176.300 -0.000 0.000 1.138 248 R CA -0.102 55.999 56.100 0.003 0.000 1.059 248 R CB 0.515 30.820 30.300 0.009 0.000 1.380 248 R HN 0.214 nan 8.270 nan 0.000 0.578 249 Q N -0.776 119.024 119.800 -0.000 0.000 2.461 249 Q HA -0.246 4.096 4.340 0.004 0.000 0.273 249 Q C -0.566 175.434 176.000 -0.000 0.000 1.163 249 Q CA 0.806 56.607 55.803 -0.003 0.000 0.929 249 Q CB -1.749 26.980 28.738 -0.014 0.000 1.334 249 Q HN 0.436 nan 8.270 nan 0.000 0.499 250 C N 1.706 121.017 119.300 0.019 0.000 2.492 250 C HA 0.312 4.774 4.460 0.004 0.000 0.284 250 C C -0.352 174.699 174.990 0.101 0.000 1.082 250 C CA -0.913 58.129 59.018 0.040 0.000 1.555 250 C CB 0.011 27.769 27.740 0.031 0.000 1.798 250 C HN 0.238 nan 8.230 nan 0.000 0.413 251 D N 3.116 123.574 120.400 0.097 0.000 2.389 251 D HA 0.204 4.846 4.640 0.004 0.000 0.247 251 D C 0.253 176.650 176.300 0.161 0.000 1.128 251 D CA 0.301 54.361 54.000 0.099 0.000 0.884 251 D CB 1.008 41.847 40.800 0.066 0.000 1.194 251 D HN 0.536 nan 8.370 nan 0.000 0.441 252 L N 2.595 123.878 121.223 0.101 0.000 2.423 252 L HA 0.190 4.532 4.340 0.004 0.000 0.249 252 L C 1.521 178.407 176.870 0.025 0.000 1.276 252 L CA -0.409 54.461 54.840 0.051 0.000 1.199 252 L CB 0.014 42.063 42.059 -0.018 0.000 1.407 252 L HN 0.496 nan 8.230 nan 0.000 0.410 253 A N 1.756 124.614 122.820 0.063 0.000 2.024 253 A HA -0.103 4.219 4.320 0.004 0.000 0.220 253 A C 1.901 179.492 177.584 0.012 0.000 1.164 253 A CA 1.680 53.744 52.037 0.044 0.000 0.643 253 A CB -0.245 18.798 19.000 0.072 0.000 0.806 253 A HN 0.684 nan 8.150 nan 0.000 0.451 254 G N -1.513 107.280 108.800 -0.012 0.000 3.502 254 G HA2 0.288 4.250 3.960 0.004 0.000 0.267 254 G HA3 0.288 4.250 3.960 0.004 0.000 0.267 254 G C 0.928 175.794 174.900 -0.057 0.000 1.090 254 G CA 0.596 45.676 45.100 -0.034 0.000 0.795 254 G HN 0.263 nan 8.290 nan 0.000 0.535 255 V N 0.356 120.237 119.914 -0.055 0.000 2.720 255 V HA -0.124 3.998 4.120 0.004 0.000 0.256 255 V C 2.513 178.573 176.094 -0.057 0.000 1.082 255 V CA 2.457 64.716 62.300 -0.068 0.000 1.101 255 V CB 0.195 31.983 31.823 -0.059 0.000 0.693 255 V HN 0.688 nan 8.190 nan 0.000 0.479 256 E N -0.405 119.770 120.200 -0.042 0.000 2.130 256 E HA -0.258 4.095 4.350 0.004 0.000 0.196 256 E C 1.906 178.478 176.600 -0.046 0.000 0.998 256 E CA 1.987 58.364 56.400 -0.037 0.000 0.806 256 E CB -0.242 29.442 29.700 -0.027 0.000 0.738 256 E HN 0.648 nan 8.360 nan 0.000 0.459 257 T N -0.334 114.188 114.554 -0.053 0.000 3.035 257 T HA -0.057 4.296 4.350 0.004 0.000 0.268 257 T C 1.421 176.077 174.700 -0.075 0.000 1.109 257 T CA 0.844 62.908 62.100 -0.060 0.000 1.119 257 T CB -0.116 68.716 68.868 -0.060 0.000 0.900 257 T HN 0.297 nan 8.240 nan 0.000 0.503 258 C N 1.820 121.069 119.300 -0.084 0.000 2.524 258 C HA 0.254 4.717 4.460 0.004 0.000 0.301 258 C C 2.381 177.316 174.990 -0.092 0.000 1.296 258 C CA -0.933 58.022 59.018 -0.104 0.000 1.683 258 C CB -1.400 26.264 27.740 -0.127 0.000 1.764 258 C HN 0.571 nan 8.230 nan 0.000 0.597 259 K N 2.272 122.629 120.400 -0.072 0.000 2.063 259 K HA -0.124 4.199 4.320 0.004 0.000 0.208 259 K C 0.835 177.390 176.600 -0.076 0.000 1.048 259 K CA 1.828 58.078 56.287 -0.061 0.000 0.928 259 K CB 0.134 32.605 32.500 -0.049 0.000 0.713 259 K HN 0.645 nan 8.250 nan 0.000 0.442 260 S N -2.530 113.121 115.700 -0.083 0.000 2.611 260 S HA 0.205 4.678 4.470 0.004 0.000 0.268 260 S C 0.619 175.165 174.600 -0.090 0.000 1.156 260 S CA -1.000 57.148 58.200 -0.088 0.000 0.817 260 S CB 0.626 63.784 63.200 -0.070 0.000 1.122 260 S HN 0.076 nan 8.310 nan 0.000 0.466 261 L N 0.886 122.056 121.223 -0.089 0.000 2.127 261 L HA -0.095 4.248 4.340 0.004 0.000 0.211 261 L C 2.485 179.308 176.870 -0.079 0.000 1.089 261 L CA 1.393 56.182 54.840 -0.084 0.000 0.757 261 L CB -0.528 41.486 42.059 -0.075 0.000 0.899 261 L HN 0.706 nan 8.230 nan 0.000 0.434 262 E N -0.006 120.153 120.200 -0.069 0.000 2.072 262 E HA -0.165 4.187 4.350 0.004 0.000 0.191 262 E C 2.420 178.983 176.600 -0.061 0.000 0.985 262 E CA 1.636 57.999 56.400 -0.062 0.000 0.801 262 E CB -0.289 29.381 29.700 -0.050 0.000 0.750 262 E HN 0.563 nan 8.360 nan 0.000 0.452 263 S N 0.679 116.342 115.700 -0.062 0.000 2.406 263 S HA -0.102 4.370 4.470 0.004 0.000 0.228 263 S C 1.855 176.415 174.600 -0.068 0.000 1.020 263 S CA 0.569 58.733 58.200 -0.059 0.000 0.965 263 S CB -0.049 63.117 63.200 -0.056 0.000 0.798 263 S HN 0.066 nan 8.310 nan 0.000 0.488 264 Q N 1.687 121.440 119.800 -0.079 0.000 2.046 264 Q HA 0.017 4.359 4.340 0.004 0.000 0.200 264 Q C 2.176 178.120 176.000 -0.095 0.000 0.975 264 Q CA 1.401 57.151 55.803 -0.087 0.000 0.836 264 Q CB -0.356 28.327 28.738 -0.092 0.000 0.896 264 Q HN 0.671 nan 8.270 nan 0.000 0.428 265 K N 0.521 120.864 120.400 -0.095 0.000 2.057 265 K HA -0.183 4.139 4.320 0.004 0.000 0.207 265 K C 2.037 178.592 176.600 -0.075 0.000 1.049 265 K CA 1.217 57.443 56.287 -0.102 0.000 0.931 265 K CB -0.036 32.401 32.500 -0.105 0.000 0.714 265 K HN 0.042 nan 8.250 nan 0.000 0.440 266 E N 1.695 121.859 120.200 -0.060 0.000 2.110 266 E HA -0.203 4.150 4.350 0.004 0.000 0.193 266 E C 1.941 178.520 176.600 -0.035 0.000 0.988 266 E CA 1.299 57.674 56.400 -0.041 0.000 0.804 266 E CB -0.080 29.598 29.700 -0.037 0.000 0.745 266 E HN 0.188 nan 8.360 nan 0.000 0.458 267 R N 0.297 120.767 120.500 -0.050 0.000 2.120 267 R HA -0.135 4.208 4.340 0.004 0.000 0.234 267 R C 2.128 178.399 176.300 -0.047 0.000 1.123 267 R CA 1.489 57.559 56.100 -0.050 0.000 0.975 267 R CB -0.425 29.833 30.300 -0.069 0.000 0.866 267 R HN 0.313 nan 8.270 nan 0.000 0.446 268 L N 0.679 121.857 121.223 -0.074 0.000 2.023 268 L HA -0.112 4.230 4.340 0.004 0.000 0.205 268 L C 2.586 179.519 176.870 0.105 0.000 1.073 268 L CA 1.018 55.817 54.840 -0.068 0.000 0.745 268 L CB -0.431 41.521 42.059 -0.178 0.000 0.900 268 L HN 0.177 nan 8.230 nan 0.000 0.435 269 L N -0.251 121.003 121.223 0.052 0.000 2.131 269 L HA -0.149 4.194 4.340 0.004 0.000 0.210 269 L C 2.539 179.442 176.870 0.055 0.000 1.092 269 L CA 1.396 56.277 54.840 0.068 0.000 0.759 269 L CB -0.559 41.512 42.059 0.020 0.000 0.903 269 L HN 0.392 nan 8.230 nan 0.000 0.435 270 S N -1.964 113.757 115.700 0.036 0.000 2.593 270 S HA 0.056 4.529 4.470 0.004 0.000 0.217 270 S C 0.955 175.573 174.600 0.030 0.000 0.966 270 S CA -0.118 58.094 58.200 0.020 0.000 0.914 270 S CB -0.114 63.088 63.200 0.004 0.000 0.776 270 S HN 0.386 nan 8.310 nan 0.000 0.523 271 N N 0.927 119.671 118.700 0.072 0.000 2.497 271 N HA 0.294 5.037 4.740 0.004 0.000 0.284 271 N C 0.692 176.238 175.510 0.060 0.000 1.459 271 N CA 0.502 53.599 53.050 0.078 0.000 0.899 271 N CB 0.974 39.520 38.487 0.098 0.000 1.316 271 N HN 0.573 nan 8.380 nan 0.000 0.500 272 G N 0.107 108.893 108.800 -0.024 0.000 2.176 272 G HA2 -0.225 3.737 3.960 0.004 0.000 0.232 272 G HA3 -0.225 3.737 3.960 0.004 0.000 0.232 272 G C -0.430 174.262 174.900 -0.347 0.000 0.986 272 G CA -0.464 44.510 45.100 -0.210 0.000 0.643 272 G HN 0.280 nan 8.290 nan 0.000 0.522 273 W N 0.620 121.896 121.300 -0.040 0.000 2.381 273 W HA 0.707 5.369 4.660 0.003 0.000 0.329 273 W C 1.230 177.736 176.519 -0.022 0.000 1.157 273 W CA -0.454 56.876 57.345 -0.025 0.000 1.240 273 W CB 0.842 30.280 29.460 -0.036 0.000 1.199 273 W HN 0.108 nan 8.180 nan 0.000 0.579 274 E N 0.183 120.501 120.200 0.197 0.000 2.216 274 E HA -0.014 4.339 4.350 0.004 0.000 0.192 274 E C 0.611 177.269 176.600 0.096 0.000 0.973 274 E CA 0.732 57.194 56.400 0.102 0.000 0.851 274 E CB 0.370 30.111 29.700 0.069 0.000 0.804 274 E HN 0.409 nan 8.360 nan 0.000 0.477 275 T N -1.659 112.973 114.554 0.130 0.000 2.907 275 T HA 0.772 5.125 4.350 0.004 0.000 0.292 275 T C -0.797 173.900 174.700 -0.005 0.000 1.043 275 T CA -0.994 61.135 62.100 0.049 0.000 1.003 275 T CB 2.240 71.138 68.868 0.048 0.000 1.084 275 T HN 0.001 nan 8.240 nan 0.000 0.483 276 A N 1.636 124.390 122.820 -0.109 0.000 2.429 276 A HA 0.717 5.039 4.320 0.004 0.000 0.289 276 A C -0.441 176.935 177.584 -0.347 0.000 1.043 276 A CA -0.783 51.126 52.037 -0.214 0.000 0.722 276 A CB 1.405 20.323 19.000 -0.138 0.000 1.243 276 A HN 0.830 nan 8.150 nan 0.000 0.415 277 S N 0.351 115.653 115.700 -0.662 0.000 2.532 277 S HA 0.928 5.401 4.470 0.004 0.000 0.301 277 S C -0.201 173.935 174.600 -0.774 0.000 1.083 277 S CA -0.048 57.636 58.200 -0.861 0.000 1.025 277 S CB 1.820 64.102 63.200 -1.529 0.000 1.056 277 S HN 1.894 nan 8.310 nan 0.000 0.494 278 A N 1.424 123.990 122.820 -0.423 0.000 2.547 278 A HA 0.829 5.151 4.320 0.004 0.000 0.297 278 A C -1.498 176.069 177.584 -0.028 0.000 1.056 278 A CA -0.693 51.243 52.037 -0.169 0.000 0.688 278 A CB 1.548 20.472 19.000 -0.126 0.000 1.282 278 A HN 0.779 nan 8.150 nan 0.000 0.400 279 V N 2.143 122.093 119.914 0.059 0.000 2.841 279 V HA 0.609 4.732 4.120 0.004 0.000 0.310 279 V C -1.181 174.908 176.094 -0.008 0.000 1.090 279 V CA -0.419 61.907 62.300 0.043 0.000 0.930 279 V CB 2.090 33.941 31.823 0.046 0.000 1.014 279 V HN 1.224 nan 8.190 nan 0.000 0.425 280 D N 5.584 125.973 120.400 -0.018 0.000 2.358 280 D HA 0.161 4.803 4.640 0.004 0.000 0.244 280 D C 0.858 177.156 176.300 -0.003 0.000 1.163 280 D CA -0.441 53.543 54.000 -0.025 0.000 0.945 280 D CB 0.753 41.525 40.800 -0.047 0.000 1.152 280 D HN 0.330 nan 8.370 nan 0.000 0.451 281 M N 0.509 120.129 119.600 0.033 0.000 2.492 281 M HA 0.017 4.499 4.480 0.004 0.000 0.262 281 M C 1.625 177.977 176.300 0.087 0.000 1.090 281 M CA 0.768 56.109 55.300 0.069 0.000 1.110 281 M CB -0.945 31.735 32.600 0.134 0.000 1.407 281 M HN 0.608 nan 8.290 nan 0.000 0.470 282 M N 0.660 120.295 119.600 0.059 0.000 2.132 282 M HA -0.146 4.336 4.480 0.004 0.000 0.263 282 M C 2.019 178.396 176.300 0.127 0.000 1.065 282 M CA 1.757 57.101 55.300 0.073 0.000 1.122 282 M CB -0.424 32.188 32.600 0.020 0.000 1.365 282 M HN 0.334 nan 8.290 nan 0.000 0.411 283 E N -0.307 119.944 120.200 0.085 0.000 2.051 283 E HA -0.243 4.109 4.350 0.004 0.000 0.192 283 E C 2.094 178.775 176.600 0.134 0.000 0.991 283 E CA 1.549 58.014 56.400 0.107 0.000 0.799 283 E CB -0.374 29.381 29.700 0.092 0.000 0.748 283 E HN 0.591 nan 8.360 nan 0.000 0.449 284 L N 0.128 121.378 121.223 0.045 0.000 2.012 284 L HA -0.236 4.107 4.340 0.004 0.000 0.210 284 L C 2.479 179.438 176.870 0.149 0.000 1.073 284 L CA 1.902 56.730 54.840 -0.019 0.000 0.748 284 L CB -0.460 41.461 42.059 -0.230 0.000 0.891 284 L HN 0.288 nan 8.230 nan 0.000 0.431 285 Y N 0.710 121.040 120.300 0.049 0.000 2.128 285 Y HA -0.312 4.240 4.550 0.004 0.000 0.284 285 Y C 2.397 178.350 175.900 0.089 0.000 1.154 285 Y CA 2.142 60.291 58.100 0.082 0.000 1.149 285 Y CB -0.211 38.298 38.460 0.082 0.000 0.976 285 Y HN 0.336 nan 8.280 nan 0.000 0.505 286 N N 0.299 119.154 118.700 0.260 0.000 2.364 286 N HA -0.123 4.620 4.740 0.004 0.000 0.183 286 N C 1.256 176.823 175.510 0.095 0.000 1.022 286 N CA 1.256 54.403 53.050 0.162 0.000 0.883 286 N CB -0.248 38.336 38.487 0.163 0.000 0.965 286 N HN 0.459 nan 8.380 nan 0.000 0.438 287 R N -0.038 120.541 120.500 0.132 0.000 2.334 287 R HA 0.235 4.578 4.340 0.004 0.000 0.216 287 R C 0.188 176.552 176.300 0.106 0.000 0.905 287 R CA -0.219 55.966 56.100 0.143 0.000 1.064 287 R CB 0.262 30.717 30.300 0.258 0.000 1.046 287 R HN 0.132 nan 8.270 nan 0.000 0.508 288 L N 2.426 123.668 121.223 0.032 0.000 2.483 288 L HA 0.109 4.452 4.340 0.004 0.000 0.275 288 L C -1.863 174.991 176.870 -0.027 0.000 1.220 288 L CA -1.714 53.110 54.840 -0.026 0.000 0.833 288 L CB 0.029 41.990 42.059 -0.163 0.000 1.102 288 L HN -0.200 nan 8.230 nan 0.000 0.490 289 P HA 0.074 nan 4.420 nan 0.000 0.266 289 P C 0.149 177.429 177.300 -0.034 0.000 1.195 289 P CA -0.078 63.019 63.100 -0.005 0.000 0.768 289 P CB 0.512 32.224 31.700 0.019 0.000 0.838 290 R N 2.424 122.909 120.500 -0.025 0.000 2.133 290 R HA -0.233 4.109 4.340 0.004 0.000 0.247 290 R C 2.053 178.330 176.300 -0.038 0.000 1.151 290 R CA 2.097 58.178 56.100 -0.032 0.000 0.971 290 R CB -0.845 29.446 30.300 -0.015 0.000 0.866 290 R HN 0.569 nan 8.270 nan 0.000 0.447 291 A N 0.875 123.679 122.820 -0.026 0.000 1.902 291 A HA -0.178 4.145 4.320 0.004 0.000 0.217 291 A C 1.942 179.499 177.584 -0.044 0.000 1.181 291 A CA 1.304 53.326 52.037 -0.026 0.000 0.623 291 A CB -0.264 18.731 19.000 -0.009 0.000 0.818 291 A HN 0.157 nan 8.150 nan 0.000 0.443 292 E N -0.140 120.033 120.200 -0.044 0.000 2.072 292 E HA -0.102 4.251 4.350 0.004 0.000 0.191 292 E C 2.265 178.776 176.600 -0.148 0.000 0.985 292 E CA 1.304 57.662 56.400 -0.069 0.000 0.801 292 E CB -0.558 29.125 29.700 -0.028 0.000 0.750 292 E HN 0.370 nan 8.360 nan 0.000 0.452 293 V N 1.147 120.970 119.914 -0.151 0.000 2.295 293 V HA -0.237 3.885 4.120 0.004 0.000 0.246 293 V C 2.384 178.411 176.094 -0.112 0.000 1.049 293 V CA 1.896 64.084 62.300 -0.187 0.000 1.024 293 V CB -0.638 31.062 31.823 -0.206 0.000 0.648 293 V HN 0.175 nan 8.190 nan 0.000 0.447 294 S N -0.515 115.137 115.700 -0.080 0.000 2.370 294 S HA -0.266 4.206 4.470 0.004 0.000 0.226 294 S C 2.096 176.648 174.600 -0.079 0.000 1.033 294 S CA 1.949 60.115 58.200 -0.056 0.000 1.011 294 S CB -0.424 62.753 63.200 -0.039 0.000 0.852 294 S HN 0.539 nan 8.310 nan 0.000 0.457 295 R N 0.669 121.105 120.500 -0.107 0.000 2.073 295 R HA -0.086 4.256 4.340 0.004 0.000 0.234 295 R C 2.048 178.224 176.300 -0.207 0.000 1.134 295 R CA 1.395 57.412 56.100 -0.139 0.000 0.952 295 R CB -0.333 29.887 30.300 -0.134 0.000 0.850 295 R HN 0.262 nan 8.270 nan 0.000 0.433 296 I N 1.723 122.135 120.570 -0.263 0.000 2.163 296 I HA -0.250 3.922 4.170 0.004 0.000 0.243 296 I C 1.986 178.010 176.117 -0.155 0.000 1.085 296 I CA 1.653 62.763 61.300 -0.317 0.000 1.347 296 I CB -1.150 36.657 38.000 -0.320 0.000 1.044 296 I HN 0.310 nan 8.210 nan 0.000 0.408 297 E N 0.297 120.463 120.200 -0.056 0.000 2.274 297 E HA -0.138 4.214 4.350 0.004 0.000 0.194 297 E C 2.155 178.752 176.600 -0.005 0.000 0.996 297 E CA 1.203 57.615 56.400 0.019 0.000 0.840 297 E CB -0.064 29.668 29.700 0.054 0.000 0.772 297 E HN 0.527 nan 8.360 nan 0.000 0.491 298 S N 0.705 116.372 115.700 -0.055 0.000 2.447 298 S HA -0.071 4.402 4.470 0.004 0.000 0.233 298 S C 1.986 176.544 174.600 -0.070 0.000 1.006 298 S CA 0.466 58.635 58.200 -0.051 0.000 0.957 298 S CB -0.263 62.896 63.200 -0.068 0.000 0.773 298 S HN 0.188 nan 8.310 nan 0.000 0.507 299 L N 0.314 121.450 121.223 -0.146 0.000 2.109 299 L HA 0.248 4.590 4.340 0.004 0.000 0.207 299 L C 0.898 177.737 176.870 -0.052 0.000 1.086 299 L CA 0.937 55.662 54.840 -0.190 0.000 0.760 299 L CB -0.247 41.512 42.059 -0.499 0.000 0.910 299 L HN 0.374 nan 8.230 nan 0.000 0.437 300 E N -1.241 118.980 120.200 0.036 0.000 2.366 300 E HA 0.240 4.593 4.350 0.004 0.000 0.278 300 E C -1.557 175.146 176.600 0.171 0.000 0.923 300 E CA -0.748 55.733 56.400 0.135 0.000 0.761 300 E CB 2.544 32.366 29.700 0.203 0.000 1.231 300 E HN -0.102 nan 8.360 nan 0.000 0.443 301 F N 2.787 122.772 119.950 0.059 0.000 2.456 301 F HA 0.400 4.929 4.527 0.004 0.000 0.358 301 F C -1.010 174.831 175.800 0.068 0.000 1.095 301 F CA -0.386 57.646 58.000 0.054 0.000 1.216 301 F CB 0.429 39.454 39.000 0.040 0.000 1.125 301 F HN 0.312 nan 8.300 nan 0.000 0.549 302 L N 7.127 127.875 121.223 -0.791 0.000 2.343 302 L HA 0.314 4.656 4.340 0.004 0.000 0.278 302 L C 0.180 176.473 176.870 -0.962 0.000 0.996 302 L CA -0.394 54.062 54.840 -0.640 0.000 0.831 302 L CB 0.973 42.878 42.059 -0.257 0.000 1.232 302 L HN 0.800 nan 8.230 nan 0.000 0.413 303 D N 2.106 122.059 120.400 -0.745 0.000 2.149 303 D HA -0.081 4.561 4.640 0.004 0.000 0.206 303 D C 0.272 176.475 176.300 -0.162 0.000 0.967 303 D CA 0.675 54.422 54.000 -0.421 0.000 0.848 303 D CB 0.148 40.947 40.800 -0.001 0.000 0.998 303 D HN 0.360 nan 8.370 nan 0.000 0.474 304 E N -0.389 119.743 120.200 -0.114 0.000 2.129 304 E HA 0.216 4.568 4.350 0.004 0.000 0.268 304 E C 0.713 177.270 176.600 -0.072 0.000 0.900 304 E CA -0.439 55.925 56.400 -0.060 0.000 0.755 304 E CB 0.986 30.671 29.700 -0.024 0.000 1.117 304 E HN -0.162 nan 8.360 nan 0.000 0.410 305 M N 2.447 122.011 119.600 -0.061 0.000 2.374 305 M HA -0.030 4.453 4.480 0.004 0.000 0.264 305 M C 1.243 177.506 176.300 -0.062 0.000 1.067 305 M CA 0.910 56.174 55.300 -0.061 0.000 1.103 305 M CB -0.653 31.925 32.600 -0.036 0.000 1.402 305 M HN 0.530 nan 8.290 nan 0.000 0.444 306 E N 0.910 121.079 120.200 -0.052 0.000 2.107 306 E HA -0.047 4.306 4.350 0.004 0.000 0.191 306 E C 2.006 178.554 176.600 -0.086 0.000 0.982 306 E CA 0.705 57.069 56.400 -0.060 0.000 0.809 306 E CB -0.284 29.391 29.700 -0.042 0.000 0.756 306 E HN 0.432 nan 8.360 nan 0.000 0.459 307 L N -0.019 121.166 121.223 -0.065 0.000 2.046 307 L HA -0.158 4.185 4.340 0.004 0.000 0.208 307 L C 2.242 179.062 176.870 -0.083 0.000 1.077 307 L CA 1.191 55.995 54.840 -0.060 0.000 0.747 307 L CB -0.332 41.724 42.059 -0.006 0.000 0.896 307 L HN 0.297 nan 8.230 nan 0.000 0.432 308 L N 0.530 121.703 121.223 -0.084 0.000 1.994 308 L HA -0.267 4.076 4.340 0.004 0.000 0.208 308 L C 2.447 179.241 176.870 -0.127 0.000 1.071 308 L CA 2.291 57.065 54.840 -0.109 0.000 0.745 308 L CB -0.591 41.381 42.059 -0.145 0.000 0.892 308 L HN 0.301 nan 8.230 nan 0.000 0.431 309 E N -0.785 119.342 120.200 -0.121 0.000 2.070 309 E HA -0.330 4.023 4.350 0.004 0.000 0.197 309 E C 2.267 178.796 176.600 -0.117 0.000 1.004 309 E CA 1.969 58.307 56.400 -0.104 0.000 0.805 309 E CB -0.363 29.291 29.700 -0.077 0.000 0.744 309 E HN 0.653 nan 8.360 nan 0.000 0.451 310 Q N -0.549 119.135 119.800 -0.194 0.000 2.030 310 Q HA -0.200 4.143 4.340 0.004 0.000 0.204 310 Q C 2.204 178.004 176.000 -0.333 0.000 0.986 310 Q CA 1.701 57.283 55.803 -0.369 0.000 0.843 310 Q CB -0.219 28.113 28.738 -0.677 0.000 0.904 310 Q HN 0.377 nan 8.270 nan 0.000 0.420 311 L N 0.068 121.166 121.223 -0.208 0.000 2.017 311 L HA -0.195 4.148 4.340 0.004 0.000 0.208 311 L C 2.238 179.242 176.870 0.224 0.000 1.073 311 L CA 1.705 56.606 54.840 0.102 0.000 0.745 311 L CB -0.424 41.725 42.059 0.150 0.000 0.894 311 L HN 0.374 nan 8.230 nan 0.000 0.432 312 M N -1.190 118.459 119.600 0.081 0.000 2.213 312 M HA -0.125 4.357 4.480 0.004 0.000 0.263 312 M C 1.993 178.344 176.300 0.085 0.000 1.062 312 M CA 1.216 56.565 55.300 0.081 0.000 1.105 312 M CB -0.981 31.598 32.600 -0.035 0.000 1.385 312 M HN 0.197 nan 8.290 nan 0.000 0.417 313 R N -0.527 119.991 120.500 0.030 0.000 2.316 313 R HA -0.048 4.295 4.340 0.004 0.000 0.202 313 R C 0.596 176.788 176.300 -0.180 0.000 1.029 313 R CA 0.768 56.829 56.100 -0.065 0.000 1.018 313 R CB -0.666 29.564 30.300 -0.116 0.000 0.888 313 R HN 0.530 nan 8.270 nan 0.000 0.471 314 H N -1.728 117.322 119.070 -0.034 0.000 2.542 314 H HA 0.242 4.800 4.556 0.004 0.000 0.283 314 H C -0.732 174.360 175.328 -0.393 0.000 1.059 314 H CA 0.009 55.979 56.048 -0.130 0.000 1.162 314 H CB 0.207 29.959 29.762 -0.017 0.000 1.539 314 H HN -0.000 nan 8.280 nan 0.000 0.543 315 Y N -0.409 119.866 120.300 -0.041 0.000 2.570 315 Y HA 0.476 5.028 4.550 0.004 0.000 0.345 315 Y C -0.013 175.746 175.900 -0.234 0.000 1.014 315 Y CA -1.405 56.572 58.100 -0.204 0.000 1.063 315 Y CB 1.571 39.903 38.460 -0.214 0.000 1.272 315 Y HN 0.158 nan 8.280 nan 0.000 0.477 316 C N 1.126 120.294 119.300 -0.221 0.000 3.090 316 C HA 0.850 5.312 4.460 0.004 0.000 0.305 316 C C -1.731 173.179 174.990 -0.133 0.000 1.292 316 C CA -1.136 57.798 59.018 -0.141 0.000 1.482 316 C CB 0.955 28.622 27.740 -0.122 0.000 1.897 316 C HN 0.834 nan 8.230 nan 0.000 0.469 317 L N 2.456 123.703 121.223 0.039 0.000 2.325 317 L HA 0.797 5.139 4.340 0.004 0.000 0.281 317 L C -0.438 176.594 176.870 0.269 0.000 1.004 317 L CA 0.060 55.006 54.840 0.177 0.000 0.823 317 L CB 0.799 42.961 42.059 0.171 0.000 1.236 317 L HN 1.069 nan 8.230 nan 0.000 0.415 318 C N 3.827 123.282 119.300 0.259 0.000 2.561 318 C HA 0.859 5.322 4.460 0.004 0.000 0.319 318 C C -1.029 174.192 174.990 0.384 0.000 1.198 318 C CA -0.883 58.259 59.018 0.208 0.000 1.665 318 C CB 0.614 28.369 27.740 0.025 0.000 2.258 318 C HN 0.974 nan 8.230 nan 0.000 0.493 319 W N 0.635 121.930 121.300 -0.008 0.000 3.217 319 W HA 0.794 5.456 4.660 0.004 0.000 0.323 319 W C -0.863 175.630 176.519 -0.043 0.000 1.216 319 W CA -0.778 56.551 57.345 -0.026 0.000 1.194 319 W CB 0.891 30.351 29.460 0.000 0.000 1.397 319 W HN 0.901 nan 8.180 nan 0.000 0.537 320 A N 2.109 124.925 122.820 -0.006 0.000 2.454 320 A HA 0.931 5.254 4.320 0.004 0.000 0.302 320 A C -0.448 177.223 177.584 0.145 0.000 1.079 320 A CA -0.368 51.628 52.037 -0.069 0.000 0.731 320 A CB 1.713 20.524 19.000 -0.314 0.000 1.299 320 A HN 1.112 nan 8.150 nan 0.000 0.413 321 T N -1.023 113.725 114.554 0.324 0.000 2.901 321 T HA 0.834 5.187 4.350 0.004 0.000 0.293 321 T C -0.873 174.116 174.700 0.480 0.000 1.084 321 T CA -0.738 61.633 62.100 0.451 0.000 1.008 321 T CB 1.753 70.810 68.868 0.314 0.000 1.170 321 T HN 1.119 nan 8.240 nan 0.000 0.509 322 K N -0.417 120.197 120.400 0.356 0.000 2.542 322 K HA 0.607 4.930 4.320 0.004 0.000 0.259 322 K C 0.523 177.181 176.600 0.096 0.000 0.932 322 K CA -0.747 55.621 56.287 0.135 0.000 0.820 322 K CB 1.226 33.674 32.500 -0.087 0.000 1.345 322 K HN 1.459 nan 8.250 nan 0.000 0.432 323 G N 1.085 109.917 108.800 0.053 0.000 2.203 323 G HA2 -0.278 3.684 3.960 0.004 0.000 0.263 323 G HA3 -0.278 3.684 3.960 0.004 0.000 0.263 323 G C 0.578 175.517 174.900 0.066 0.000 1.012 323 G CA 0.463 45.589 45.100 0.043 0.000 0.749 323 G HN 0.996 nan 8.290 nan 0.000 0.512 324 G N -0.638 108.216 108.800 0.090 0.000 3.088 324 G HA2 0.180 4.142 3.960 0.004 0.000 0.217 324 G HA3 0.180 4.142 3.960 0.004 0.000 0.217 324 G C 1.259 176.199 174.900 0.066 0.000 1.159 324 G CA 0.844 46.001 45.100 0.095 0.000 0.760 324 G HN 0.380 nan 8.290 nan 0.000 0.550 325 N N 1.686 120.418 118.700 0.053 0.000 2.104 325 N HA -0.127 4.615 4.740 0.004 0.000 0.190 325 N C 2.204 177.732 175.510 0.029 0.000 1.024 325 N CA 1.378 54.452 53.050 0.040 0.000 0.853 325 N CB -0.212 38.295 38.487 0.032 0.000 1.008 325 N HN 0.689 nan 8.380 nan 0.000 0.424 326 E N 0.895 121.109 120.200 0.024 0.000 2.110 326 E HA -0.149 4.203 4.350 0.004 0.000 0.193 326 E C 1.594 178.200 176.600 0.010 0.000 0.988 326 E CA 0.896 57.305 56.400 0.016 0.000 0.804 326 E CB -0.344 29.366 29.700 0.015 0.000 0.745 326 E HN 0.346 nan 8.360 nan 0.000 0.458 327 L N -0.039 121.190 121.223 0.010 0.000 2.446 327 L HA 0.197 4.540 4.340 0.004 0.000 0.219 327 L C 1.507 178.375 176.870 -0.003 0.000 1.116 327 L CA 0.509 55.343 54.840 -0.011 0.000 0.844 327 L CB 0.048 42.086 42.059 -0.036 0.000 0.970 327 L HN 0.439 nan 8.230 nan 0.000 0.457 328 G N 0.038 108.851 108.800 0.022 0.000 2.160 328 G HA2 -0.264 3.699 3.960 0.004 0.000 0.244 328 G HA3 -0.264 3.699 3.960 0.004 0.000 0.244 328 G C 0.786 175.722 174.900 0.060 0.000 1.022 328 G CA 0.265 45.386 45.100 0.035 0.000 0.741 328 G HN 0.274 nan 8.290 nan 0.000 0.508 329 L N -0.108 121.166 121.223 0.084 0.000 2.131 329 L HA -0.099 4.244 4.340 0.004 0.000 0.210 329 L C 2.947 179.928 176.870 0.185 0.000 1.092 329 L CA 2.219 57.147 54.840 0.147 0.000 0.759 329 L CB -0.445 41.731 42.059 0.197 0.000 0.903 329 L HN 0.653 nan 8.230 nan 0.000 0.435 330 K N 0.322 120.812 120.400 0.150 0.000 2.442 330 K HA -0.144 4.178 4.320 0.004 0.000 0.198 330 K C 1.324 178.018 176.600 0.157 0.000 1.042 330 K CA 1.151 57.530 56.287 0.153 0.000 0.958 330 K CB -0.082 32.480 32.500 0.103 0.000 0.766 330 K HN 0.372 nan 8.250 nan 0.000 0.474 331 E N 0.844 121.123 120.200 0.131 0.000 2.442 331 E HA 0.127 4.480 4.350 0.004 0.000 0.195 331 E C 0.026 176.703 176.600 0.128 0.000 1.030 331 E CA -0.247 56.220 56.400 0.110 0.000 0.869 331 E CB 0.145 29.885 29.700 0.065 0.000 0.857 331 E HN 0.302 nan 8.360 nan 0.000 0.505 332 I N 1.476 122.146 120.570 0.167 0.000 2.683 332 I HA -0.063 4.109 4.170 0.004 0.000 0.286 332 I C 0.583 176.801 176.117 0.168 0.000 1.175 332 I CA 0.796 62.170 61.300 0.124 0.000 1.429 332 I CB 0.726 38.801 38.000 0.126 0.000 1.371 332 I HN -0.059 nan 8.210 nan 0.000 0.569 333 T N 4.829 119.367 114.554 -0.027 0.000 2.812 333 T HA 0.474 4.827 4.350 0.004 0.000 0.294 333 T C -0.644 173.856 174.700 -0.334 0.000 1.159 333 T CA -0.564 61.463 62.100 -0.121 0.000 1.008 333 T CB 0.936 69.790 68.868 -0.023 0.000 1.289 333 T HN 0.361 nan 8.240 nan 0.000 0.514 334 Y N 0.000 120.093 120.300 -0.345 0.000 2.660 334 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 334 Y CA 0.000 57.934 58.100 -0.276 0.000 1.940 334 Y CB 0.000 38.308 38.460 -0.253 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758