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 2oyc_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLARCERLRG AALRDVLGRA QGVLFDCDGV LWNGERAVPG APELLERLAR DATA SEQUENCE AGKAALFVSN NSRRARPELA LRFARLGFGG LRAEQLFSSA LCAARLLRQR DATA SEQUENCE LPGPPDAPGA VFVLGGEGLR AELRAAGLRL AGDPSAGXXX APRVRAVLVG DATA SEQUENCE YDEHFSFAKL REACAHLRDP ECLLVATDRD PWHPLSDGSR TPGTGSLAAA DATA SEQUENCE VETASGRQAL VVGKPSPYXF ECITENFSID PARTLXVGDR LETDILFGHR DATA SEQUENCE CGXTTVLTLT GVSRLEEAQA YLAAGQHDLV PHYYVESIAD LTEGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.476 174.600 -0.206 0.000 1.055 0 S CA 0.000 57.980 58.200 -0.367 0.000 1.107 0 S CB 0.000 62.837 63.200 -0.604 0.000 0.593 1 L N 1.144 122.306 121.223 -0.102 0.000 2.446 1 L HA 0.334 4.674 4.340 0.000 0.000 0.219 1 L C 1.597 178.455 176.870 -0.020 0.000 1.116 1 L CA 0.777 55.606 54.840 -0.017 0.000 0.844 1 L CB -0.441 41.655 42.059 0.063 0.000 0.970 1 L HN 0.938 nan 8.230 nan 0.000 0.457 2 A N 0.947 123.686 122.820 -0.134 0.000 2.545 2 A HA 0.154 4.474 4.320 0.000 0.000 0.297 2 A C 0.827 178.365 177.584 -0.077 0.000 1.340 2 A CA 0.072 51.957 52.037 -0.253 0.000 1.016 2 A CB -0.335 18.421 19.000 -0.406 0.000 1.122 2 A HN 0.332 nan 8.150 nan 0.000 0.537 3 R N 1.595 122.058 120.500 -0.061 0.000 2.629 3 R HA 0.179 4.519 4.340 0.000 0.000 0.386 3 R C 0.104 176.422 176.300 0.029 0.000 1.071 3 R CA 0.062 56.164 56.100 0.003 0.000 1.104 3 R CB 0.013 30.320 30.300 0.012 0.000 1.370 3 R HN 0.886 nan 8.270 nan 0.000 0.574 4 C N 2.764 122.078 119.300 0.023 0.000 4.056 4 C HA -0.146 4.314 4.460 0.000 0.000 0.302 4 C C 0.204 175.352 174.990 0.264 0.000 1.356 4 C CA 0.491 59.590 59.018 0.135 0.000 2.074 4 C CB -1.805 25.993 27.740 0.097 0.000 1.328 4 C HN 0.480 nan 8.230 nan 0.000 0.684 5 E N 0.794 121.098 120.200 0.173 0.000 2.249 5 E HA 0.229 4.579 4.350 0.000 0.000 0.280 5 E C 0.410 177.092 176.600 0.137 0.000 1.016 5 E CA -0.592 55.926 56.400 0.197 0.000 0.830 5 E CB 0.812 30.607 29.700 0.159 0.000 1.081 5 E HN 0.477 nan 8.360 nan 0.000 0.395 6 R N 2.935 123.366 120.500 -0.114 0.000 2.446 6 R HA -0.014 4.327 4.340 0.000 0.000 0.314 6 R C -0.506 175.673 176.300 -0.202 0.000 1.003 6 R CA -0.336 55.431 56.100 -0.554 0.000 1.018 6 R CB 0.149 30.130 30.300 -0.531 0.000 0.945 6 R HN 0.264 nan 8.270 nan 0.000 0.419 7 L N 6.771 127.873 121.223 -0.202 0.000 2.342 7 L HA 0.213 4.554 4.340 0.000 0.000 0.285 7 L C -0.209 176.557 176.870 -0.173 0.000 1.095 7 L CA 0.519 55.239 54.840 -0.200 0.000 0.843 7 L CB 0.123 41.998 42.059 -0.306 0.000 1.201 7 L HN 0.681 nan 8.230 nan 0.000 0.445 8 R N 2.953 123.373 120.500 -0.133 0.000 2.795 8 R HA 0.917 5.257 4.340 0.000 0.000 0.268 8 R C 0.368 176.622 176.300 -0.077 0.000 1.041 8 R CA -0.481 55.562 56.100 -0.095 0.000 0.927 8 R CB 0.295 30.552 30.300 -0.071 0.000 1.235 8 R HN 0.681 nan 8.270 nan 0.000 0.463 9 G N 0.326 109.092 108.800 -0.057 0.000 2.596 9 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 9 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 9 G C 0.958 175.829 174.900 -0.048 0.000 1.240 9 G CA 1.297 46.372 45.100 -0.042 0.000 0.985 9 G HN 1.199 nan 8.290 nan 0.000 0.555 10 A N -0.580 122.217 122.820 -0.037 0.000 1.908 10 A HA 0.193 4.513 4.320 0.000 0.000 0.218 10 A C 3.084 180.636 177.584 -0.053 0.000 1.181 10 A CA 3.890 55.905 52.037 -0.036 0.000 0.627 10 A CB -1.174 17.813 19.000 -0.022 0.000 0.818 10 A HN 2.325 nan 8.150 nan 0.000 0.445 11 A N -0.495 122.289 122.820 -0.060 0.000 1.883 11 A HA -0.080 4.240 4.320 0.000 0.000 0.217 11 A C 2.159 179.642 177.584 -0.167 0.000 1.186 11 A CA 1.821 53.804 52.037 -0.091 0.000 0.624 11 A CB -0.723 18.234 19.000 -0.071 0.000 0.822 11 A HN 0.805 nan 8.150 nan 0.000 0.444 12 L N -0.024 121.097 121.223 -0.171 0.000 2.042 12 L HA -0.196 4.144 4.340 0.000 0.000 0.210 12 L C 2.482 179.272 176.870 -0.132 0.000 1.076 12 L CA 2.167 56.896 54.840 -0.184 0.000 0.749 12 L CB -0.490 41.486 42.059 -0.138 0.000 0.893 12 L HN 0.368 nan 8.230 nan 0.000 0.432 13 R N -0.658 119.788 120.500 -0.090 0.000 2.092 13 R HA -0.157 4.183 4.340 0.000 0.000 0.231 13 R C 2.005 178.265 176.300 -0.066 0.000 1.119 13 R CA 1.352 57.413 56.100 -0.065 0.000 0.970 13 R CB -0.605 29.668 30.300 -0.044 0.000 0.864 13 R HN 0.505 nan 8.270 nan 0.000 0.440 14 D N 0.477 120.834 120.400 -0.072 0.000 2.084 14 D HA -0.125 4.515 4.640 0.000 0.000 0.194 14 D C 1.842 178.095 176.300 -0.078 0.000 0.990 14 D CA 1.136 55.098 54.000 -0.062 0.000 0.826 14 D CB 0.021 40.789 40.800 -0.052 0.000 0.971 14 D HN -0.094 nan 8.370 nan 0.000 0.453 15 V N 0.519 120.359 119.914 -0.123 0.000 2.255 15 V HA -0.235 3.885 4.120 0.000 0.000 0.247 15 V C 2.782 178.805 176.094 -0.117 0.000 1.051 15 V CA 1.571 63.783 62.300 -0.146 0.000 1.018 15 V CB -0.581 31.063 31.823 -0.299 0.000 0.641 15 V HN 0.317 nan 8.190 nan 0.000 0.445 16 L N 0.042 121.196 121.223 -0.115 0.000 2.083 16 L HA -0.082 4.258 4.340 0.000 0.000 0.209 16 L C 2.615 179.451 176.870 -0.058 0.000 1.083 16 L CA 1.564 56.355 54.840 -0.081 0.000 0.752 16 L CB -1.081 40.938 42.059 -0.066 0.000 0.899 16 L HN 0.494 nan 8.230 nan 0.000 0.433 17 G N 0.119 108.887 108.800 -0.054 0.000 2.476 17 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 17 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 17 G C 1.599 176.477 174.900 -0.037 0.000 1.164 17 G CA 0.532 45.609 45.100 -0.039 0.000 0.768 17 G HN 0.355 nan 8.290 nan 0.000 0.560 18 R N 0.538 121.012 120.500 -0.045 0.000 2.317 18 R HA 0.413 4.753 4.340 0.000 0.000 0.208 18 R C 0.786 177.057 176.300 -0.047 0.000 0.914 18 R CA 0.156 56.231 56.100 -0.040 0.000 1.060 18 R CB 0.333 30.611 30.300 -0.038 0.000 1.015 18 R HN 0.300 nan 8.270 nan 0.000 0.498 19 A N 1.227 124.013 122.820 -0.056 0.000 2.363 19 A HA 0.109 4.429 4.320 0.000 0.000 0.270 19 A C 0.651 178.205 177.584 -0.050 0.000 1.121 19 A CA -0.350 51.649 52.037 -0.063 0.000 0.800 19 A CB 0.715 19.666 19.000 -0.082 0.000 1.052 19 A HN 0.250 nan 8.150 nan 0.000 0.493 20 Q N 1.083 120.854 119.800 -0.048 0.000 2.354 20 Q HA 0.265 4.605 4.340 0.000 0.000 0.203 20 Q C 0.779 176.752 176.000 -0.046 0.000 0.933 20 Q CA 0.735 56.516 55.803 -0.037 0.000 0.901 20 Q CB 0.511 29.233 28.738 -0.027 0.000 1.007 20 Q HN 0.940 nan 8.270 nan 0.000 0.495 21 G N -0.673 108.085 108.800 -0.070 0.000 2.601 21 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 21 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 21 G C -1.834 172.976 174.900 -0.151 0.000 1.456 21 G CA -0.544 44.498 45.100 -0.095 0.000 0.804 21 G HN -0.084 nan 8.290 nan 0.000 0.499 22 V N 0.582 120.370 119.914 -0.210 0.000 2.638 22 V HA 0.580 4.700 4.120 0.000 0.000 0.306 22 V C -0.822 174.977 176.094 -0.491 0.000 1.052 22 V CA -0.765 61.295 62.300 -0.401 0.000 0.885 22 V CB 1.617 33.110 31.823 -0.552 0.000 0.999 22 V HN 0.650 nan 8.190 nan 0.000 0.424 23 L N 4.941 125.879 121.223 -0.475 0.000 2.295 23 L HA 0.650 4.990 4.340 0.000 0.000 0.285 23 L C -0.743 175.855 176.870 -0.454 0.000 1.035 23 L CA 0.263 54.891 54.840 -0.354 0.000 0.806 23 L CB 1.042 43.029 42.059 -0.120 0.000 1.214 23 L HN 0.456 nan 8.230 nan 0.000 0.426 24 F N 1.210 121.017 119.950 -0.238 0.000 2.532 24 F HA 0.362 4.889 4.527 -0.000 0.000 0.321 24 F C 0.455 176.245 175.800 -0.017 0.000 1.089 24 F CA -0.947 56.989 58.000 -0.106 0.000 0.926 24 F CB 1.532 40.492 39.000 -0.066 0.000 1.168 24 F HN 0.383 nan 8.300 nan 0.000 0.459 25 D N 0.746 121.239 120.400 0.156 0.000 2.360 25 D HA 0.135 4.775 4.640 0.000 0.000 0.242 25 D C 0.689 176.977 176.300 -0.021 0.000 1.184 25 D CA -0.290 53.749 54.000 0.064 0.000 0.930 25 D CB 1.292 42.082 40.800 -0.017 0.000 1.161 25 D HN 0.645 nan 8.370 nan 0.000 0.447 26 C N -0.084 119.081 119.300 -0.225 0.000 2.810 26 C HA 0.319 4.779 4.460 0.000 0.000 0.283 26 C C 0.539 174.895 174.990 -1.057 0.000 1.408 26 C CA -0.224 58.307 59.018 -0.811 0.000 1.727 26 C CB -1.118 25.893 27.740 -1.214 0.000 2.089 26 C HN 0.543 nan 8.230 nan 0.000 0.608 27 D N 1.333 121.305 120.400 -0.713 0.000 2.493 27 D HA 0.414 5.054 4.640 0.000 0.000 0.240 27 D C 1.326 177.454 176.300 -0.286 0.000 1.142 27 D CA 2.224 55.945 54.000 -0.465 0.000 0.872 27 D CB 0.189 40.916 40.800 -0.120 0.000 1.173 27 D HN 0.956 nan 8.370 nan 0.000 0.467 28 G N 0.623 109.306 108.800 -0.196 0.000 2.225 28 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 28 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 28 G C 0.848 175.697 174.900 -0.084 0.000 0.988 28 G CA 0.389 45.443 45.100 -0.077 0.000 0.625 28 G HN 0.449 nan 8.290 nan 0.000 0.527 29 V N -0.192 119.608 119.914 -0.190 0.000 3.029 29 V HA 0.354 4.474 4.120 0.000 0.000 0.230 29 V C 2.375 178.382 176.094 -0.145 0.000 1.254 29 V CA 1.203 63.438 62.300 -0.108 0.000 1.276 29 V CB -0.105 31.682 31.823 -0.060 0.000 1.080 29 V HN 0.218 nan 8.190 nan 0.000 0.495 30 L N -0.752 120.233 121.223 -0.396 0.000 2.298 30 L HA 0.168 4.508 4.340 0.000 0.000 0.209 30 L C 0.696 177.592 176.870 0.042 0.000 1.084 30 L CA 0.792 55.428 54.840 -0.340 0.000 0.816 30 L CB 0.151 41.640 42.059 -0.949 0.000 0.967 30 L HN 0.648 nan 8.230 nan 0.000 0.460 31 W N -2.170 119.100 121.300 -0.050 0.000 3.066 31 W HA 0.496 5.155 4.660 -0.000 0.000 0.330 31 W C -1.479 175.028 176.519 -0.020 0.000 1.253 31 W CA -1.113 56.230 57.345 -0.003 0.000 1.187 31 W CB 0.426 29.876 29.460 -0.018 0.000 1.434 31 W HN -0.361 nan 8.180 nan 0.000 0.572 32 N N 1.139 120.058 118.700 0.364 0.000 2.410 32 N HA 0.466 5.206 4.740 0.000 0.000 0.287 32 N C 0.615 176.251 175.510 0.209 0.000 1.044 32 N CA 0.524 53.728 53.050 0.256 0.000 0.881 32 N CB 1.862 40.435 38.487 0.143 0.000 1.405 32 N HN 1.093 nan 8.380 nan 0.000 0.490 33 G N 3.001 111.916 108.800 0.193 0.000 2.665 33 G HA2 -0.375 3.585 3.960 0.000 0.000 0.326 33 G HA3 -0.375 3.585 3.960 0.000 0.000 0.326 33 G C 0.513 175.382 174.900 -0.051 0.000 1.231 33 G CA 0.636 45.773 45.100 0.062 0.000 0.992 33 G HN 0.648 nan 8.290 nan 0.000 0.549 34 E N 0.742 120.909 120.200 -0.055 0.000 2.474 34 E HA 0.195 4.545 4.350 0.000 0.000 0.195 34 E C 1.266 177.822 176.600 -0.074 0.000 1.039 34 E CA -0.075 56.257 56.400 -0.114 0.000 0.881 34 E CB 0.404 30.056 29.700 -0.081 0.000 0.970 34 E HN 0.382 nan 8.360 nan 0.000 0.486 35 R N 1.369 121.873 120.500 0.007 0.000 2.310 35 R HA 0.466 4.806 4.340 0.000 0.000 0.324 35 R C -0.738 175.647 176.300 0.142 0.000 0.955 35 R CA -0.426 55.704 56.100 0.049 0.000 0.830 35 R CB 0.944 31.276 30.300 0.054 0.000 1.154 35 R HN -0.023 nan 8.270 nan 0.000 0.458 36 A N 3.626 126.533 122.820 0.144 0.000 2.483 36 A HA 0.142 4.462 4.320 0.000 0.000 0.238 36 A C 0.051 177.755 177.584 0.200 0.000 1.070 36 A CA -0.312 51.885 52.037 0.268 0.000 0.770 36 A CB 0.548 19.645 19.000 0.162 0.000 1.008 36 A HN 0.571 nan 8.150 nan 0.000 0.497 37 V N 5.121 125.180 119.914 0.241 0.000 2.485 37 V HA 0.103 4.223 4.120 0.000 0.000 0.287 37 V C -1.891 174.274 176.094 0.118 0.000 1.022 37 V CA -0.667 61.726 62.300 0.155 0.000 1.067 37 V CB 0.450 32.358 31.823 0.140 0.000 0.967 37 V HN 0.746 nan 8.190 nan 0.000 0.479 38 P HA 0.182 nan 4.420 nan 0.000 0.262 38 P C 0.981 178.311 177.300 0.050 0.000 1.182 38 P CA 1.445 64.572 63.100 0.046 0.000 0.761 38 P CB 0.524 32.246 31.700 0.036 0.000 0.795 39 G N 2.764 111.583 108.800 0.032 0.000 2.217 39 G HA2 -0.338 3.622 3.960 0.000 0.000 0.246 39 G HA3 -0.338 3.622 3.960 0.000 0.000 0.246 39 G C 1.199 176.138 174.900 0.065 0.000 0.990 39 G CA 0.465 45.589 45.100 0.039 0.000 0.627 39 G HN 0.653 nan 8.290 nan 0.000 0.522 40 A N 1.296 124.179 122.820 0.105 0.000 1.877 40 A HA 0.260 4.580 4.320 0.000 0.000 0.216 40 A C 0.601 178.318 177.584 0.222 0.000 1.186 40 A CA 2.553 54.710 52.037 0.199 0.000 0.620 40 A CB -1.080 18.132 19.000 0.354 0.000 0.822 40 A HN 0.453 nan 8.150 nan 0.000 0.443 41 P HA -0.114 nan 4.420 nan 0.000 0.216 41 P C 0.890 178.194 177.300 0.007 0.000 1.150 41 P CA 1.448 64.473 63.100 -0.125 0.000 0.837 41 P CB -0.027 31.424 31.700 -0.417 0.000 0.786 42 E N -0.699 119.505 120.200 0.005 0.000 2.106 42 E HA -0.134 4.216 4.350 0.000 0.000 0.192 42 E C 1.829 178.464 176.600 0.058 0.000 0.984 42 E CA 0.630 57.044 56.400 0.024 0.000 0.806 42 E CB -1.241 28.467 29.700 0.014 0.000 0.750 42 E HN 0.121 nan 8.360 nan 0.000 0.458 43 L N 0.392 121.663 121.223 0.080 0.000 2.042 43 L HA -0.144 4.196 4.340 0.000 0.000 0.210 43 L C 1.804 178.745 176.870 0.118 0.000 1.076 43 L CA 1.659 56.559 54.840 0.100 0.000 0.749 43 L CB -0.353 41.778 42.059 0.120 0.000 0.893 43 L HN 0.152 nan 8.230 nan 0.000 0.432 44 L N -0.800 120.500 121.223 0.129 0.000 2.046 44 L HA -0.187 4.153 4.340 0.000 0.000 0.208 44 L C 2.572 179.522 176.870 0.133 0.000 1.077 44 L CA 1.508 56.442 54.840 0.157 0.000 0.747 44 L CB -0.738 41.455 42.059 0.223 0.000 0.896 44 L HN 0.388 nan 8.230 nan 0.000 0.432 45 E N -0.119 120.141 120.200 0.100 0.000 2.058 45 E HA -0.207 4.143 4.350 0.000 0.000 0.194 45 E C 2.401 179.040 176.600 0.066 0.000 0.997 45 E CA 0.960 57.404 56.400 0.072 0.000 0.801 45 E CB 0.019 29.746 29.700 0.046 0.000 0.746 45 E HN 0.348 nan 8.360 nan 0.000 0.450 46 R N 0.505 121.043 120.500 0.064 0.000 2.081 46 R HA -0.105 4.235 4.340 0.000 0.000 0.235 46 R C 2.531 178.868 176.300 0.061 0.000 1.131 46 R CA 0.736 56.869 56.100 0.055 0.000 0.960 46 R CB -0.766 29.564 30.300 0.050 0.000 0.856 46 R HN 0.265 nan 8.270 nan 0.000 0.436 47 L N 0.396 121.671 121.223 0.086 0.000 1.990 47 L HA -0.227 4.113 4.340 0.000 0.000 0.213 47 L C 2.713 179.624 176.870 0.070 0.000 1.072 47 L CA 1.615 56.507 54.840 0.087 0.000 0.755 47 L CB -0.717 41.425 42.059 0.137 0.000 0.889 47 L HN 0.193 nan 8.230 nan 0.000 0.432 48 A N -0.111 122.756 122.820 0.078 0.000 1.883 48 A HA -0.255 4.065 4.320 0.000 0.000 0.217 48 A C 2.351 179.963 177.584 0.047 0.000 1.186 48 A CA 1.830 53.906 52.037 0.065 0.000 0.624 48 A CB -0.601 18.443 19.000 0.073 0.000 0.822 48 A HN 0.325 nan 8.150 nan 0.000 0.444 49 R N -0.760 119.766 120.500 0.044 0.000 2.105 49 R HA -0.125 4.215 4.340 0.000 0.000 0.239 49 R C 2.115 178.431 176.300 0.027 0.000 1.135 49 R CA 1.236 57.356 56.100 0.033 0.000 0.967 49 R CB -0.406 29.912 30.300 0.029 0.000 0.861 49 R HN 0.508 nan 8.270 nan 0.000 0.442 50 A N -0.072 122.765 122.820 0.029 0.000 2.235 50 A HA 0.165 4.486 4.320 0.000 0.000 0.208 50 A C 1.286 178.881 177.584 0.018 0.000 1.172 50 A CA 0.747 52.796 52.037 0.020 0.000 0.786 50 A CB -0.244 18.767 19.000 0.019 0.000 0.804 50 A HN 0.479 nan 8.150 nan 0.000 0.479 51 G N -0.521 108.293 108.800 0.023 0.000 2.179 51 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 51 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 51 G C 0.072 174.982 174.900 0.017 0.000 1.010 51 G CA 0.723 45.835 45.100 0.021 0.000 0.736 51 G HN 0.607 nan 8.290 nan 0.000 0.513 52 K N 0.280 120.692 120.400 0.019 0.000 2.156 52 K HA 0.697 5.017 4.320 0.000 0.000 0.271 52 K C 0.673 177.279 176.600 0.010 0.000 0.995 52 K CA -0.000 56.292 56.287 0.008 0.000 0.890 52 K CB 1.613 34.116 32.500 0.005 0.000 1.073 52 K HN 0.454 nan 8.250 nan 0.000 0.454 53 A N 1.766 124.575 122.820 -0.019 0.000 2.371 53 A HA 0.582 4.902 4.320 0.000 0.000 0.257 53 A C -0.509 177.037 177.584 -0.062 0.000 1.089 53 A CA -0.351 51.659 52.037 -0.046 0.000 0.794 53 A CB 0.490 19.435 19.000 -0.091 0.000 1.029 53 A HN 0.723 nan 8.150 nan 0.000 0.488 54 A N 2.193 124.977 122.820 -0.060 0.000 2.343 54 A HA 0.705 5.025 4.320 0.000 0.000 0.308 54 A C -0.641 176.756 177.584 -0.312 0.000 1.092 54 A CA -0.388 51.585 52.037 -0.107 0.000 0.751 54 A CB 0.633 19.693 19.000 0.100 0.000 1.203 54 A HN 0.805 nan 8.150 nan 0.000 0.452 55 L N 0.965 121.879 121.223 -0.515 0.000 2.309 55 L HA 0.736 5.076 4.340 0.000 0.000 0.261 55 L C -1.361 175.042 176.870 -0.778 0.000 1.021 55 L CA -0.645 53.907 54.840 -0.480 0.000 0.823 55 L CB 2.232 44.122 42.059 -0.281 0.000 1.366 55 L HN 0.683 nan 8.230 nan 0.000 0.423 56 F N 0.903 120.951 119.950 0.163 0.000 2.518 56 F HA 0.568 5.095 4.527 -0.000 0.000 0.323 56 F C -0.265 175.668 175.800 0.222 0.000 1.129 56 F CA -1.024 57.088 58.000 0.187 0.000 0.920 56 F CB 2.001 41.070 39.000 0.115 0.000 1.160 56 F HN 0.015 nan 8.300 nan 0.000 0.440 57 V N 0.212 120.281 119.914 0.258 0.000 2.407 57 V HA 0.807 4.927 4.120 0.000 0.000 0.291 57 V C -0.477 175.678 176.094 0.101 0.000 1.018 57 V CA -0.567 61.835 62.300 0.170 0.000 0.842 57 V CB 1.155 33.000 31.823 0.037 0.000 0.996 57 V HN 0.725 nan 8.190 nan 0.000 0.426 58 S N 3.119 118.884 115.700 0.109 0.000 2.521 58 S HA 0.505 4.975 4.470 0.000 0.000 0.295 58 S C 0.501 175.110 174.600 0.015 0.000 1.098 58 S CA -0.693 57.539 58.200 0.054 0.000 0.999 58 S CB 1.709 64.973 63.200 0.106 0.000 1.034 58 S HN 0.775 nan 8.310 nan 0.000 0.483 59 N N 2.849 121.534 118.700 -0.025 0.000 2.515 59 N HA 0.026 4.766 4.740 0.000 0.000 0.185 59 N C 0.109 175.612 175.510 -0.011 0.000 1.109 59 N CA 0.213 53.253 53.050 -0.017 0.000 0.903 59 N CB -0.310 38.165 38.487 -0.020 0.000 0.969 59 N HN 0.563 nan 8.380 nan 0.000 0.450 60 N N 0.975 119.656 118.700 -0.032 0.000 2.438 60 N HA -0.036 4.704 4.740 0.000 0.000 0.267 60 N C 0.405 175.905 175.510 -0.016 0.000 1.222 60 N CA 0.266 53.270 53.050 -0.076 0.000 0.930 60 N CB 0.517 38.953 38.487 -0.085 0.000 1.083 60 N HN 0.096 nan 8.380 nan 0.000 0.476 61 S N 3.223 118.919 115.700 -0.007 0.000 2.572 61 S HA 0.204 4.674 4.470 0.000 0.000 0.228 61 S C 1.201 175.836 174.600 0.058 0.000 0.963 61 S CA -0.388 57.840 58.200 0.047 0.000 0.939 61 S CB 0.240 63.489 63.200 0.082 0.000 0.804 61 S HN 0.561 nan 8.310 nan 0.000 0.480 62 R N 0.991 121.504 120.500 0.022 0.000 2.153 62 R HA 0.224 4.564 4.340 0.000 0.000 0.218 62 R C 0.339 176.666 176.300 0.045 0.000 1.072 62 R CA 0.593 56.722 56.100 0.048 0.000 0.990 62 R CB 0.086 30.382 30.300 -0.008 0.000 0.889 62 R HN 0.340 nan 8.270 nan 0.000 0.452 63 R N 0.501 121.023 120.500 0.036 0.000 2.494 63 R HA 0.433 4.773 4.340 0.000 0.000 0.305 63 R C -0.741 175.583 176.300 0.041 0.000 0.959 63 R CA -0.545 55.578 56.100 0.038 0.000 0.864 63 R CB 1.945 32.269 30.300 0.040 0.000 1.159 63 R HN 0.036 nan 8.270 nan 0.000 0.446 64 A N 1.987 124.826 122.820 0.033 0.000 2.448 64 A HA 0.016 4.336 4.320 0.000 0.000 0.239 64 A C 1.349 178.944 177.584 0.019 0.000 1.080 64 A CA -0.047 52.004 52.037 0.024 0.000 0.779 64 A CB 0.308 19.319 19.000 0.017 0.000 1.026 64 A HN 0.967 nan 8.150 nan 0.000 0.499 65 R N 0.818 121.319 120.500 0.003 0.000 2.113 65 R HA -0.142 4.198 4.340 0.000 0.000 0.244 65 R C -1.009 175.286 176.300 -0.008 0.000 1.142 65 R CA 2.586 58.677 56.100 -0.015 0.000 0.953 65 R CB -1.207 29.061 30.300 -0.055 0.000 0.860 65 R HN 0.628 nan 8.270 nan 0.000 0.438 66 P HA -0.111 nan 4.420 nan 0.000 0.216 66 P C 0.431 177.737 177.300 0.010 0.000 1.150 66 P CA 1.405 64.503 63.100 -0.004 0.000 0.837 66 P CB 0.091 31.789 31.700 -0.004 0.000 0.786 67 E N -1.190 119.021 120.200 0.017 0.000 2.216 67 E HA -0.065 4.285 4.350 0.000 0.000 0.192 67 E C 1.749 178.376 176.600 0.046 0.000 0.988 67 E CA 0.304 56.717 56.400 0.022 0.000 0.834 67 E CB -1.039 28.671 29.700 0.016 0.000 0.772 67 E HN 0.088 nan 8.360 nan 0.000 0.479 68 L N 0.577 121.842 121.223 0.069 0.000 2.046 68 L HA -0.082 4.258 4.340 0.000 0.000 0.208 68 L C 2.026 179.032 176.870 0.226 0.000 1.077 68 L CA 1.961 56.891 54.840 0.150 0.000 0.747 68 L CB -0.743 41.406 42.059 0.149 0.000 0.896 68 L HN 0.113 nan 8.230 nan 0.000 0.432 69 A N -0.620 122.259 122.820 0.098 0.000 1.933 69 A HA -0.177 4.143 4.320 0.000 0.000 0.218 69 A C 2.320 179.972 177.584 0.113 0.000 1.175 69 A CA 1.918 53.992 52.037 0.062 0.000 0.628 69 A CB -0.853 18.136 19.000 -0.019 0.000 0.814 69 A HN 0.499 nan 8.150 nan 0.000 0.444 70 L N -1.214 120.049 121.223 0.066 0.000 2.017 70 L HA -0.195 4.145 4.340 0.000 0.000 0.208 70 L C 2.842 179.719 176.870 0.012 0.000 1.073 70 L CA 1.811 56.669 54.840 0.030 0.000 0.745 70 L CB -0.458 41.603 42.059 0.004 0.000 0.894 70 L HN 0.503 nan 8.230 nan 0.000 0.432 71 R N -0.329 120.176 120.500 0.009 0.000 2.096 71 R HA -0.234 4.106 4.340 0.000 0.000 0.240 71 R C 2.337 178.493 176.300 -0.239 0.000 1.139 71 R CA 1.932 57.949 56.100 -0.139 0.000 0.952 71 R CB -0.401 29.835 30.300 -0.108 0.000 0.854 71 R HN 0.144 nan 8.270 nan 0.000 0.436 72 F N 0.303 120.186 119.950 -0.111 0.000 2.069 72 F HA -0.217 4.310 4.527 0.000 0.000 0.298 72 F C 2.617 178.448 175.800 0.052 0.000 1.113 72 F CA 1.554 59.551 58.000 -0.004 0.000 1.214 72 F CB -0.476 38.518 39.000 -0.009 0.000 0.978 72 F HN 0.204 nan 8.300 nan 0.000 0.474 73 A N -0.021 122.913 122.820 0.190 0.000 1.933 73 A HA -0.227 4.093 4.320 0.000 0.000 0.218 73 A C 2.195 179.784 177.584 0.009 0.000 1.175 73 A CA 1.767 53.862 52.037 0.097 0.000 0.628 73 A CB -0.854 18.179 19.000 0.054 0.000 0.814 73 A HN 0.393 nan 8.150 nan 0.000 0.444 74 R N -0.303 120.165 120.500 -0.052 0.000 2.096 74 R HA -0.024 4.316 4.340 0.000 0.000 0.235 74 R C 1.305 177.521 176.300 -0.140 0.000 1.127 74 R CA 1.575 57.611 56.100 -0.107 0.000 0.968 74 R CB -0.358 29.854 30.300 -0.147 0.000 0.861 74 R HN 0.470 nan 8.270 nan 0.000 0.440 75 L N -0.493 120.623 121.223 -0.177 0.000 2.591 75 L HA 0.274 4.614 4.340 0.000 0.000 0.228 75 L C 0.932 177.765 176.870 -0.062 0.000 1.133 75 L CA 0.523 55.264 54.840 -0.165 0.000 0.880 75 L CB 0.753 42.545 42.059 -0.446 0.000 1.033 75 L HN 0.648 nan 8.230 nan 0.000 0.450 76 G N -0.794 107.949 108.800 -0.095 0.000 2.159 76 G HA2 -0.230 3.730 3.960 0.000 0.000 0.170 76 G HA3 -0.230 3.730 3.960 0.000 0.000 0.170 76 G C -0.103 174.527 174.900 -0.450 0.000 1.007 76 G CA -0.766 44.166 45.100 -0.280 0.000 0.672 76 G HN 0.122 nan 8.290 nan 0.000 0.507 77 F N 2.026 121.997 119.950 0.035 0.000 2.313 77 F HA 0.615 5.142 4.527 0.000 0.000 0.369 77 F C 1.141 176.969 175.800 0.047 0.000 1.109 77 F CA -0.062 57.980 58.000 0.072 0.000 1.132 77 F CB 1.384 40.485 39.000 0.168 0.000 1.291 77 F HN 0.224 nan 8.300 nan 0.000 0.496 78 G N 0.737 109.593 108.800 0.093 0.000 2.531 78 G HA2 0.426 4.386 3.960 0.000 0.000 0.313 78 G HA3 0.426 4.386 3.960 0.000 0.000 0.313 78 G C 0.675 175.613 174.900 0.064 0.000 1.238 78 G CA -0.606 44.529 45.100 0.058 0.000 0.994 78 G HN 0.905 nan 8.290 nan 0.000 0.493 79 G N -0.767 108.058 108.800 0.041 0.000 2.270 79 G HA2 -0.211 3.750 3.960 0.000 0.000 0.270 79 G HA3 -0.211 3.750 3.960 0.000 0.000 0.270 79 G C 0.408 175.332 174.900 0.040 0.000 0.795 79 G CA 0.427 45.548 45.100 0.036 0.000 1.025 79 G HN 0.481 nan 8.290 nan 0.000 0.457 80 L N -0.565 120.671 121.223 0.022 0.000 2.417 80 L HA 0.376 4.716 4.340 0.000 0.000 0.268 80 L C 1.246 178.098 176.870 -0.030 0.000 1.158 80 L CA -0.536 54.289 54.840 -0.025 0.000 0.819 80 L CB 0.743 42.698 42.059 -0.173 0.000 1.112 80 L HN 0.255 nan 8.230 nan 0.000 0.458 81 R N 1.184 121.678 120.500 -0.010 0.000 2.428 81 R HA 0.347 4.687 4.340 0.000 0.000 0.294 81 R C 0.826 177.097 176.300 -0.048 0.000 1.000 81 R CA -0.261 55.836 56.100 -0.005 0.000 0.960 81 R CB 1.410 31.738 30.300 0.046 0.000 1.076 81 R HN 0.802 nan 8.270 nan 0.000 0.475 82 A N 2.476 125.260 122.820 -0.059 0.000 2.024 82 A HA -0.182 4.138 4.320 0.000 0.000 0.220 82 A C 1.403 178.918 177.584 -0.115 0.000 1.164 82 A CA 1.448 53.424 52.037 -0.101 0.000 0.643 82 A CB -0.212 18.742 19.000 -0.077 0.000 0.806 82 A HN 0.766 nan 8.150 nan 0.000 0.451 83 E N 0.083 120.260 120.200 -0.038 0.000 2.409 83 E HA -0.140 4.211 4.350 0.000 0.000 0.198 83 E C 1.837 178.509 176.600 0.120 0.000 1.024 83 E CA 0.990 57.395 56.400 0.009 0.000 0.861 83 E CB -0.241 29.524 29.700 0.109 0.000 0.788 83 E HN 0.777 nan 8.360 nan 0.000 0.521 84 Q N -0.319 119.532 119.800 0.085 0.000 2.432 84 Q HA 0.112 4.452 4.340 0.000 0.000 0.205 84 Q C -0.099 175.994 176.000 0.155 0.000 0.945 84 Q CA 0.255 56.150 55.803 0.154 0.000 0.924 84 Q CB 0.284 29.134 28.738 0.185 0.000 1.016 84 Q HN 0.262 nan 8.270 nan 0.000 0.503 85 L N 0.990 122.130 121.223 -0.138 0.000 2.272 85 L HA 0.426 4.766 4.340 0.000 0.000 0.289 85 L C -0.813 175.848 176.870 -0.347 0.000 1.032 85 L CA -0.499 54.262 54.840 -0.131 0.000 0.810 85 L CB 0.591 42.499 42.059 -0.252 0.000 1.205 85 L HN -0.056 nan 8.230 nan 0.000 0.422 86 F N 1.334 121.350 119.950 0.109 0.000 2.493 86 F HA 0.502 5.029 4.527 -0.000 0.000 0.329 86 F C 0.467 176.319 175.800 0.086 0.000 1.126 86 F CA -0.503 57.551 58.000 0.090 0.000 0.937 86 F CB 2.245 41.293 39.000 0.080 0.000 1.146 86 F HN 0.473 nan 8.300 nan 0.000 0.442 87 S N -0.014 115.798 115.700 0.185 0.000 2.677 87 S HA 0.394 4.864 4.470 0.000 0.000 0.304 87 S C 0.790 175.468 174.600 0.131 0.000 1.108 87 S CA -0.074 58.209 58.200 0.138 0.000 0.944 87 S CB 1.473 64.733 63.200 0.100 0.000 1.127 87 S HN 0.631 nan 8.310 nan 0.000 0.511 88 S N 0.720 116.477 115.700 0.094 0.000 2.419 88 S HA -0.054 4.416 4.470 0.000 0.000 0.233 88 S C 1.939 176.599 174.600 0.100 0.000 1.016 88 S CA 0.781 59.038 58.200 0.095 0.000 0.974 88 S CB -1.150 62.089 63.200 0.064 0.000 0.786 88 S HN 1.143 nan 8.310 nan 0.000 0.492 89 A N 2.036 124.907 122.820 0.084 0.000 1.873 89 A HA 0.118 4.438 4.320 0.000 0.000 0.215 89 A C 2.223 179.857 177.584 0.083 0.000 1.186 89 A CA 1.457 53.539 52.037 0.075 0.000 0.616 89 A CB -0.957 18.079 19.000 0.061 0.000 0.823 89 A HN 0.511 nan 8.150 nan 0.000 0.442 90 L N -0.170 121.105 121.223 0.086 0.000 2.012 90 L HA -0.201 4.139 4.340 0.000 0.000 0.210 90 L C 2.411 179.365 176.870 0.139 0.000 1.073 90 L CA 2.434 57.327 54.840 0.088 0.000 0.748 90 L CB -0.630 41.466 42.059 0.062 0.000 0.891 90 L HN 0.471 nan 8.230 nan 0.000 0.431 91 C N -0.725 118.687 119.300 0.188 0.000 2.446 91 C HA 0.088 4.548 4.460 0.000 0.000 0.279 91 C C 2.968 178.133 174.990 0.292 0.000 1.366 91 C CA 0.276 59.462 59.018 0.279 0.000 1.763 91 C CB -1.550 26.372 27.740 0.304 0.000 1.929 91 C HN 0.706 nan 8.230 nan 0.000 0.509 92 A N 0.929 123.851 122.820 0.171 0.000 1.902 92 A HA 0.053 4.373 4.320 0.000 0.000 0.217 92 A C 2.371 180.006 177.584 0.086 0.000 1.181 92 A CA 1.998 54.095 52.037 0.099 0.000 0.623 92 A CB -0.802 18.239 19.000 0.068 0.000 0.818 92 A HN 0.549 nan 8.150 nan 0.000 0.443 93 A N -0.458 122.418 122.820 0.093 0.000 1.930 93 A HA -0.131 4.189 4.320 0.000 0.000 0.217 93 A C 2.266 179.905 177.584 0.090 0.000 1.175 93 A CA 1.376 53.456 52.037 0.073 0.000 0.627 93 A CB -0.414 18.623 19.000 0.061 0.000 0.815 93 A HN 0.510 nan 8.150 nan 0.000 0.443 94 R N -1.312 119.272 120.500 0.139 0.000 2.090 94 R HA -0.030 4.310 4.340 0.000 0.000 0.228 94 R C 2.042 178.453 176.300 0.186 0.000 1.110 94 R CA 1.142 57.340 56.100 0.163 0.000 0.973 94 R CB -0.533 29.881 30.300 0.190 0.000 0.869 94 R HN 0.480 nan 8.270 nan 0.000 0.440 95 L N 1.247 122.579 121.223 0.183 0.000 2.042 95 L HA -0.148 4.192 4.340 0.000 0.000 0.210 95 L C 1.989 178.855 176.870 -0.007 0.000 1.076 95 L CA 1.629 56.466 54.840 -0.005 0.000 0.749 95 L CB -0.349 41.536 42.059 -0.291 0.000 0.893 95 L HN 0.107 nan 8.230 nan 0.000 0.432 96 L N -1.398 119.834 121.223 0.015 0.000 2.072 96 L HA -0.117 4.223 4.340 0.000 0.000 0.205 96 L C 2.731 179.615 176.870 0.024 0.000 1.079 96 L CA 0.565 55.412 54.840 0.012 0.000 0.752 96 L CB -0.544 41.525 42.059 0.017 0.000 0.906 96 L HN 0.156 nan 8.230 nan 0.000 0.436 97 R N 0.262 120.786 120.500 0.039 0.000 2.091 97 R HA -0.190 4.151 4.340 0.000 0.000 0.238 97 R C 2.172 178.495 176.300 0.039 0.000 1.136 97 R CA 1.508 57.631 56.100 0.039 0.000 0.959 97 R CB -0.564 29.764 30.300 0.047 0.000 0.856 97 R HN 0.523 nan 8.270 nan 0.000 0.437 98 Q N -0.590 119.241 119.800 0.051 0.000 2.230 98 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 98 Q C 1.651 177.669 176.000 0.031 0.000 0.963 98 Q CA 0.995 56.829 55.803 0.051 0.000 0.866 98 Q CB 0.244 29.034 28.738 0.086 0.000 0.931 98 Q HN 0.136 nan 8.270 nan 0.000 0.452 99 R N -0.802 119.708 120.500 0.016 0.000 2.394 99 R HA 0.208 4.548 4.340 0.000 0.000 0.220 99 R C 0.292 176.595 176.300 0.004 0.000 0.887 99 R CA -0.175 55.928 56.100 0.004 0.000 1.034 99 R CB 0.358 30.648 30.300 -0.017 0.000 1.179 99 R HN 0.195 nan 8.270 nan 0.000 0.561 100 L N 5.699 126.927 121.223 0.007 0.000 2.628 100 L HA 0.041 4.381 4.340 0.000 0.000 0.274 100 L C -1.769 175.106 176.870 0.008 0.000 1.209 100 L CA -0.460 54.384 54.840 0.007 0.000 0.930 100 L CB 0.502 42.567 42.059 0.009 0.000 1.183 100 L HN -0.092 nan 8.230 nan 0.000 0.492 101 P HA 0.427 nan 4.420 nan 0.000 0.277 101 P C -0.154 177.150 177.300 0.007 0.000 1.271 101 P CA 0.024 63.129 63.100 0.007 0.000 0.795 101 P CB 1.011 32.715 31.700 0.007 0.000 1.101 102 G N -0.349 108.455 108.800 0.007 0.000 2.661 102 G HA2 -0.009 3.951 3.960 0.000 0.000 0.685 102 G HA3 -0.009 3.951 3.960 0.000 0.000 0.685 102 G C -2.951 171.953 174.900 0.006 0.000 1.298 102 G CA -0.675 44.428 45.100 0.006 0.000 0.855 102 G HN 0.679 nan 8.290 nan 0.000 0.560 103 P HA 0.358 nan 4.420 nan 0.000 0.276 103 P C -1.921 175.383 177.300 0.006 0.000 1.244 103 P CA -1.230 61.874 63.100 0.006 0.000 0.801 103 P CB 0.957 32.661 31.700 0.005 0.000 1.006 104 P HA -0.095 nan 4.420 nan 0.000 0.239 104 P C 0.520 177.824 177.300 0.006 0.000 1.184 104 P CA 1.128 64.232 63.100 0.007 0.000 0.760 104 P CB 0.137 31.841 31.700 0.007 0.000 0.884 105 D N -1.488 118.915 120.400 0.005 0.000 2.399 105 D HA 0.094 4.734 4.640 0.000 0.000 0.269 105 D C 0.085 176.388 176.300 0.005 0.000 1.105 105 D CA -0.024 53.979 54.000 0.005 0.000 0.844 105 D CB 0.297 41.099 40.800 0.005 0.000 1.372 105 D HN -0.028 nan 8.370 nan 0.000 0.517 106 A N 2.156 124.979 122.820 0.005 0.000 2.311 106 A HA 0.632 4.952 4.320 0.000 0.000 0.306 106 A C -2.667 174.920 177.584 0.005 0.000 1.189 106 A CA -1.228 50.812 52.037 0.005 0.000 0.791 106 A CB 1.462 20.464 19.000 0.005 0.000 1.172 106 A HN 0.004 nan 8.150 nan 0.000 0.481 107 P HA 0.296 nan 4.420 nan 0.000 0.272 107 P C 0.563 177.864 177.300 0.003 0.000 1.230 107 P CA 0.146 63.249 63.100 0.005 0.000 0.788 107 P CB 0.866 32.570 31.700 0.005 0.000 0.949 108 G N 0.039 108.840 108.800 0.002 0.000 2.599 108 G HA2 0.490 4.450 3.960 0.000 0.000 0.264 108 G HA3 0.490 4.450 3.960 0.000 0.000 0.264 108 G C -0.618 174.279 174.900 -0.005 0.000 1.200 108 G CA -0.311 44.787 45.100 -0.003 0.000 0.896 108 G HN 0.684 nan 8.290 nan 0.000 0.536 109 A N -0.695 122.117 122.820 -0.014 0.000 2.311 109 A HA 0.698 5.018 4.320 0.000 0.000 0.334 109 A C -0.516 177.060 177.584 -0.014 0.000 1.139 109 A CA -0.514 51.516 52.037 -0.012 0.000 0.830 109 A CB 1.750 20.741 19.000 -0.015 0.000 1.234 109 A HN 0.887 nan 8.150 nan 0.000 0.483 110 V N 1.508 121.422 119.914 -0.001 0.000 2.370 110 V HA 0.296 4.416 4.120 0.000 0.000 0.283 110 V C -0.574 175.541 176.094 0.034 0.000 1.023 110 V CA -0.240 62.069 62.300 0.015 0.000 0.857 110 V CB 0.897 32.726 31.823 0.009 0.000 0.985 110 V HN 0.727 nan 8.190 nan 0.000 0.443 111 F N 6.265 126.158 119.950 -0.095 0.000 2.438 111 F HA 0.527 5.054 4.527 0.000 0.000 0.360 111 F C -0.034 175.769 175.800 0.006 0.000 1.118 111 F CA -0.152 57.811 58.000 -0.063 0.000 1.164 111 F CB 0.797 39.739 39.000 -0.097 0.000 1.131 111 F HN 0.273 nan 8.300 nan 0.000 0.527 112 V N 7.952 127.560 119.914 -0.511 0.000 2.435 112 V HA 0.305 4.425 4.120 0.000 0.000 0.290 112 V C -0.130 175.699 176.094 -0.443 0.000 1.030 112 V CA -0.843 61.261 62.300 -0.327 0.000 0.881 112 V CB 1.595 33.317 31.823 -0.169 0.000 0.983 112 V HN 0.561 nan 8.190 nan 0.000 0.445 113 L N 5.418 126.519 121.223 -0.204 0.000 2.297 113 L HA 0.859 5.199 4.340 0.000 0.000 0.277 113 L C 0.600 177.471 176.870 0.001 0.000 1.040 113 L CA 0.229 55.027 54.840 -0.071 0.000 0.867 113 L CB 0.823 42.949 42.059 0.111 0.000 1.244 113 L HN 0.899 nan 8.230 nan 0.000 0.433 114 G N 1.156 109.953 108.800 -0.005 0.000 2.316 114 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 114 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 114 G C -1.014 173.912 174.900 0.043 0.000 1.399 114 G CA -0.155 44.964 45.100 0.033 0.000 0.833 114 G HN 0.579 nan 8.290 nan 0.000 0.565 115 G N -1.372 107.473 108.800 0.076 0.000 2.568 115 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 115 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 115 G C 0.510 175.443 174.900 0.056 0.000 1.347 115 G CA -0.022 45.130 45.100 0.086 0.000 1.039 115 G HN 0.440 nan 8.290 nan 0.000 0.523 116 E N -0.074 120.158 120.200 0.055 0.000 2.204 116 E HA -0.064 4.286 4.350 0.000 0.000 0.194 116 E C 2.473 179.092 176.600 0.032 0.000 0.989 116 E CA 1.058 57.478 56.400 0.034 0.000 0.824 116 E CB -0.469 29.249 29.700 0.030 0.000 0.756 116 E HN 0.481 nan 8.360 nan 0.000 0.477 117 G N 1.168 109.994 108.800 0.043 0.000 2.394 117 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 117 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 117 G C 1.611 176.533 174.900 0.038 0.000 1.165 117 G CA 0.509 45.632 45.100 0.038 0.000 0.784 117 G HN 0.245 nan 8.290 nan 0.000 0.535 118 L N 0.627 121.877 121.223 0.046 0.000 2.046 118 L HA 0.086 4.426 4.340 0.000 0.000 0.208 118 L C 2.819 179.704 176.870 0.026 0.000 1.077 118 L CA 1.691 56.556 54.840 0.041 0.000 0.747 118 L CB -0.532 41.557 42.059 0.051 0.000 0.896 118 L HN 0.112 nan 8.230 nan 0.000 0.432 119 R N -0.655 119.855 120.500 0.017 0.000 2.081 119 R HA -0.124 4.216 4.340 0.000 0.000 0.235 119 R C 2.275 178.580 176.300 0.009 0.000 1.131 119 R CA 1.340 57.443 56.100 0.005 0.000 0.960 119 R CB -0.632 29.666 30.300 -0.003 0.000 0.856 119 R HN 0.551 nan 8.270 nan 0.000 0.436 120 A N 0.814 123.642 122.820 0.013 0.000 1.902 120 A HA -0.222 4.098 4.320 0.000 0.000 0.217 120 A C 2.003 179.595 177.584 0.013 0.000 1.181 120 A CA 1.635 53.679 52.037 0.012 0.000 0.623 120 A CB -0.365 18.643 19.000 0.013 0.000 0.818 120 A HN 0.224 nan 8.150 nan 0.000 0.443 121 E N 0.184 120.395 120.200 0.019 0.000 2.077 121 E HA -0.124 4.226 4.350 0.000 0.000 0.193 121 E C 1.896 178.509 176.600 0.023 0.000 0.989 121 E CA 1.213 57.626 56.400 0.022 0.000 0.800 121 E CB -0.365 29.353 29.700 0.030 0.000 0.746 121 E HN 0.618 nan 8.360 nan 0.000 0.452 122 L N -0.094 121.142 121.223 0.022 0.000 2.017 122 L HA -0.155 4.185 4.340 0.000 0.000 0.208 122 L C 2.645 179.524 176.870 0.015 0.000 1.073 122 L CA 1.430 56.282 54.840 0.020 0.000 0.745 122 L CB -0.454 41.613 42.059 0.013 0.000 0.894 122 L HN 0.091 nan 8.230 nan 0.000 0.432 123 R N 0.078 120.585 120.500 0.011 0.000 2.096 123 R HA -0.106 4.234 4.340 0.000 0.000 0.235 123 R C 2.392 178.698 176.300 0.009 0.000 1.127 123 R CA 1.234 57.339 56.100 0.008 0.000 0.968 123 R CB -0.450 29.853 30.300 0.005 0.000 0.861 123 R HN 0.351 nan 8.270 nan 0.000 0.440 124 A N 1.180 124.006 122.820 0.010 0.000 2.019 124 A HA -0.061 4.259 4.320 0.000 0.000 0.219 124 A C 2.137 179.727 177.584 0.011 0.000 1.164 124 A CA 1.590 53.632 52.037 0.008 0.000 0.644 124 A CB -0.291 18.713 19.000 0.006 0.000 0.805 124 A HN 0.368 nan 8.150 nan 0.000 0.449 125 A N -1.853 120.977 122.820 0.017 0.000 2.238 125 A HA 0.423 4.743 4.320 0.000 0.000 0.208 125 A C 1.697 179.292 177.584 0.018 0.000 1.177 125 A CA 1.115 53.165 52.037 0.021 0.000 0.804 125 A CB -0.875 18.145 19.000 0.032 0.000 0.823 125 A HN 1.845 nan 8.150 nan 0.000 0.482 126 G N -1.227 107.581 108.800 0.014 0.000 2.141 126 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 126 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 126 G C 0.015 174.922 174.900 0.011 0.000 0.982 126 G CA 0.224 45.330 45.100 0.011 0.000 0.662 126 G HN 0.428 nan 8.290 nan 0.000 0.527 127 L N 0.200 121.431 121.223 0.013 0.000 2.371 127 L HA 0.525 4.865 4.340 0.000 0.000 0.272 127 L C 1.155 178.029 176.870 0.007 0.000 1.124 127 L CA -0.806 54.040 54.840 0.011 0.000 0.816 127 L CB 1.051 43.118 42.059 0.013 0.000 1.129 127 L HN 0.248 nan 8.230 nan 0.000 0.448 128 R N 3.458 123.961 120.500 0.005 0.000 2.254 128 R HA 0.555 4.895 4.340 0.000 0.000 0.318 128 R C -1.257 175.044 176.300 0.001 0.000 1.031 128 R CA -0.512 55.590 56.100 0.004 0.000 0.905 128 R CB 0.627 30.929 30.300 0.004 0.000 1.050 128 R HN 0.577 nan 8.270 nan 0.000 0.456 129 L N 3.698 124.921 121.223 0.000 0.000 2.325 129 L HA 0.514 4.854 4.340 0.000 0.000 0.278 129 L C 0.340 177.214 176.870 0.006 0.000 1.023 129 L CA -1.157 53.680 54.840 -0.004 0.000 0.811 129 L CB 1.778 43.828 42.059 -0.015 0.000 1.249 129 L HN 0.748 nan 8.230 nan 0.000 0.431 130 A N 1.668 124.499 122.820 0.019 0.000 2.511 130 A HA 0.444 4.764 4.320 0.000 0.000 0.242 130 A C 1.188 178.807 177.584 0.059 0.000 1.069 130 A CA 0.753 52.825 52.037 0.059 0.000 0.763 130 A CB -0.073 19.017 19.000 0.151 0.000 1.001 130 A HN 1.177 nan 8.150 nan 0.000 0.498 131 G N 1.931 110.769 108.800 0.063 0.000 2.176 131 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 131 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 131 G C -0.021 174.894 174.900 0.024 0.000 0.979 131 G CA 0.383 45.514 45.100 0.051 0.000 0.641 131 G HN 0.830 nan 8.290 nan 0.000 0.530 132 D N 1.368 121.779 120.400 0.017 0.000 2.358 132 D HA 0.508 5.148 4.640 0.000 0.000 0.244 132 D C -1.724 174.583 176.300 0.012 0.000 1.163 132 D CA -1.042 52.964 54.000 0.010 0.000 0.945 132 D CB 0.402 41.206 40.800 0.006 0.000 1.152 132 D HN 0.104 nan 8.370 nan 0.000 0.451 133 P HA 0.092 nan 4.420 nan 0.000 0.265 133 P C -0.516 176.790 177.300 0.010 0.000 1.193 133 P CA 0.125 63.230 63.100 0.009 0.000 0.765 133 P CB 0.584 32.288 31.700 0.007 0.000 0.823 134 S N 1.066 116.773 115.700 0.011 0.000 2.687 134 S HA 0.656 5.126 4.470 0.000 0.000 0.283 134 S C -0.165 174.440 174.600 0.008 0.000 1.170 134 S CA -0.557 57.649 58.200 0.011 0.000 1.008 134 S CB 0.718 63.926 63.200 0.013 0.000 1.026 134 S HN 0.540 nan 8.310 nan 0.000 0.541 135 A N 1.591 124.416 122.820 0.008 0.000 2.401 135 A HA 0.600 4.920 4.320 0.000 0.000 0.259 135 A C 1.058 178.646 177.584 0.006 0.000 1.103 135 A CA 0.156 52.196 52.037 0.006 0.000 0.789 135 A CB -0.935 18.068 19.000 0.006 0.000 1.035 135 A HN 1.395 nan 8.150 nan 0.000 0.491 141 P HA 0.261 nan 4.420 nan 0.000 0.269 141 P C 0.054 177.353 177.300 -0.002 0.000 1.215 141 P CA -0.311 62.792 63.100 0.004 0.000 0.780 141 P CB 0.471 32.172 31.700 0.001 0.000 0.898 142 R N 1.242 121.741 120.500 -0.002 0.000 2.502 142 R HA 0.147 4.487 4.340 0.000 0.000 0.292 142 R C -0.485 175.794 176.300 -0.034 0.000 0.998 142 R CA -0.189 55.908 56.100 -0.006 0.000 1.056 142 R CB 0.053 30.354 30.300 0.002 0.000 0.939 142 R HN 0.257 nan 8.270 nan 0.000 0.411 143 V N 6.977 126.843 119.914 -0.080 0.000 2.470 143 V HA 0.105 4.225 4.120 0.000 0.000 0.276 143 V C 1.085 177.137 176.094 -0.070 0.000 1.040 143 V CA 0.374 62.583 62.300 -0.153 0.000 1.008 143 V CB 1.157 32.670 31.823 -0.517 0.000 0.990 143 V HN 0.866 nan 8.190 nan 0.000 0.477 144 R N 2.857 123.335 120.500 -0.037 0.000 2.535 144 R HA 0.598 4.938 4.340 0.000 0.000 0.323 144 R C 0.074 176.377 176.300 0.005 0.000 0.979 144 R CA 0.187 56.282 56.100 -0.007 0.000 1.120 144 R CB 1.195 31.494 30.300 -0.002 0.000 1.306 144 R HN 0.715 nan 8.270 nan 0.000 0.540 145 A N 0.312 123.137 122.820 0.009 0.000 2.574 145 A HA 0.572 4.892 4.320 0.000 0.000 0.297 145 A C -1.286 176.342 177.584 0.074 0.000 1.062 145 A CA -0.512 51.546 52.037 0.034 0.000 0.686 145 A CB 1.838 20.853 19.000 0.026 0.000 1.285 145 A HN -0.037 nan 8.150 nan 0.000 0.403 146 V N 1.902 121.882 119.914 0.109 0.000 2.417 146 V HA 0.557 4.678 4.120 0.000 0.000 0.291 146 V C -0.810 175.359 176.094 0.125 0.000 1.024 146 V CA -0.452 61.963 62.300 0.191 0.000 0.861 146 V CB 1.310 33.275 31.823 0.235 0.000 0.985 146 V HN 0.819 nan 8.190 nan 0.000 0.436 147 L N 6.915 128.200 121.223 0.103 0.000 2.305 147 L HA 0.647 4.987 4.340 0.000 0.000 0.284 147 L C -0.472 176.436 176.870 0.064 0.000 1.013 147 L CA -0.001 54.875 54.840 0.060 0.000 0.819 147 L CB 1.762 43.838 42.059 0.029 0.000 1.227 147 L HN 0.428 nan 8.230 nan 0.000 0.417 148 V N 5.944 125.901 119.914 0.071 0.000 2.333 148 V HA 0.766 4.886 4.120 0.000 0.000 0.274 148 V C 0.781 176.910 176.094 0.058 0.000 1.028 148 V CA 0.037 62.382 62.300 0.076 0.000 0.851 148 V CB 0.423 32.291 31.823 0.076 0.000 1.000 148 V HN 0.928 nan 8.190 nan 0.000 0.456 149 G N 2.511 111.346 108.800 0.059 0.000 2.938 149 G HA2 0.436 4.396 3.960 0.000 0.000 0.258 149 G HA3 0.436 4.396 3.960 0.000 0.000 0.258 149 G C -1.269 173.693 174.900 0.105 0.000 1.356 149 G CA -0.779 44.370 45.100 0.083 0.000 1.052 149 G HN 0.524 nan 8.290 nan 0.000 0.550 150 Y N 1.206 121.518 120.300 0.020 0.000 2.584 150 Y HA 0.368 4.918 4.550 0.000 0.000 0.351 150 Y C -0.472 175.446 175.900 0.030 0.000 1.030 150 Y CA -0.486 57.625 58.100 0.017 0.000 1.332 150 Y CB 0.654 39.119 38.460 0.009 0.000 1.148 150 Y HN 0.270 nan 8.280 nan 0.000 0.528 151 D N 5.533 125.726 120.400 -0.344 0.000 2.438 151 D HA 0.137 4.777 4.640 0.000 0.000 0.257 151 D C 0.294 176.425 176.300 -0.281 0.000 1.148 151 D CA -0.230 53.667 54.000 -0.170 0.000 0.902 151 D CB 0.663 41.493 40.800 0.050 0.000 1.062 151 D HN 0.754 nan 8.370 nan 0.000 0.518 152 E N 1.067 121.049 120.200 -0.364 0.000 2.472 152 E HA -0.118 4.232 4.350 0.000 0.000 0.200 152 E C 0.153 176.488 176.600 -0.441 0.000 1.046 152 E CA 0.607 56.767 56.400 -0.400 0.000 0.871 152 E CB 0.203 29.698 29.700 -0.342 0.000 0.806 152 E HN 0.585 nan 8.360 nan 0.000 0.533 153 H N -1.352 117.723 119.070 0.009 0.000 2.486 153 H HA 0.125 4.682 4.556 0.000 0.000 0.284 153 H C -0.382 174.997 175.328 0.085 0.000 1.103 153 H CA -0.632 55.442 56.048 0.042 0.000 1.089 153 H CB 0.047 29.822 29.762 0.021 0.000 1.603 153 H HN 0.015 nan 8.280 nan 0.000 0.557 154 F N 2.875 122.826 119.950 0.002 0.000 2.629 154 F HA 0.079 4.606 4.527 0.000 0.000 0.369 154 F C 0.658 176.493 175.800 0.057 0.000 1.125 154 F CA 0.339 58.350 58.000 0.018 0.000 1.330 154 F CB 0.476 39.462 39.000 -0.024 0.000 1.071 154 F HN 0.133 nan 8.300 nan 0.000 0.595 155 S N 5.257 120.645 115.700 -0.520 0.000 2.607 155 S HA 0.332 4.802 4.470 0.000 0.000 0.273 155 S C 0.238 174.589 174.600 -0.416 0.000 1.148 155 S CA -0.792 57.242 58.200 -0.276 0.000 0.833 155 S CB 0.757 63.912 63.200 -0.074 0.000 1.130 155 S HN 0.707 nan 8.310 nan 0.000 0.470 156 F N 1.869 121.679 119.950 -0.232 0.000 2.126 156 F HA -0.008 4.519 4.527 0.000 0.000 0.299 156 F C 2.522 178.223 175.800 -0.165 0.000 1.096 156 F CA 2.336 60.236 58.000 -0.167 0.000 1.255 156 F CB -0.723 38.238 39.000 -0.066 0.000 0.997 156 F HN 0.841 nan 8.300 nan 0.000 0.479 157 A N -0.009 122.843 122.820 0.053 0.000 1.902 157 A HA -0.213 4.107 4.320 0.000 0.000 0.217 157 A C 2.260 179.779 177.584 -0.108 0.000 1.181 157 A CA 1.857 53.896 52.037 0.003 0.000 0.623 157 A CB -0.655 18.373 19.000 0.047 0.000 0.818 157 A HN 0.444 nan 8.150 nan 0.000 0.443 158 K N -0.992 119.326 120.400 -0.137 0.000 2.057 158 K HA -0.097 4.223 4.320 0.000 0.000 0.206 158 K C 1.942 178.472 176.600 -0.117 0.000 1.050 158 K CA 1.322 57.583 56.287 -0.044 0.000 0.935 158 K CB -0.370 32.067 32.500 -0.104 0.000 0.715 158 K HN 0.404 nan 8.250 nan 0.000 0.439 159 L N 1.694 122.690 121.223 -0.379 0.000 2.042 159 L HA -0.179 4.161 4.340 0.000 0.000 0.210 159 L C 2.358 179.052 176.870 -0.294 0.000 1.076 159 L CA 1.667 56.329 54.840 -0.296 0.000 0.749 159 L CB -0.398 41.423 42.059 -0.396 0.000 0.893 159 L HN 0.043 nan 8.230 nan 0.000 0.432 160 R N -0.578 119.673 120.500 -0.416 0.000 2.075 160 R HA -0.207 4.133 4.340 0.000 0.000 0.232 160 R C 2.346 178.471 176.300 -0.290 0.000 1.126 160 R CA 1.716 57.599 56.100 -0.361 0.000 0.963 160 R CB -0.296 29.804 30.300 -0.333 0.000 0.858 160 R HN 0.620 nan 8.270 nan 0.000 0.435 161 E N -0.164 119.859 120.200 -0.295 0.000 2.077 161 E HA -0.186 4.164 4.350 0.000 0.000 0.193 161 E C 1.793 177.998 176.600 -0.659 0.000 0.989 161 E CA 1.101 57.215 56.400 -0.477 0.000 0.800 161 E CB -0.103 29.338 29.700 -0.431 0.000 0.746 161 E HN 0.468 nan 8.360 nan 0.000 0.452 162 A N 0.607 123.182 122.820 -0.408 0.000 1.917 162 A HA -0.244 4.076 4.320 0.000 0.000 0.219 162 A C 2.479 179.970 177.584 -0.156 0.000 1.182 162 A CA 1.635 53.562 52.037 -0.183 0.000 0.633 162 A CB -1.058 18.020 19.000 0.130 0.000 0.819 162 A HN 0.539 nan 8.150 nan 0.000 0.448 163 C N -1.147 118.052 119.300 -0.169 0.000 2.425 163 C HA 0.069 4.529 4.460 0.000 0.000 0.277 163 C C 3.303 178.191 174.990 -0.169 0.000 1.280 163 C CA 0.657 59.596 59.018 -0.132 0.000 1.744 163 C CB -1.423 26.239 27.740 -0.131 0.000 1.989 163 C HN 0.710 nan 8.230 nan 0.000 0.491 164 A N 0.135 122.782 122.820 -0.289 0.000 1.877 164 A HA -0.202 4.118 4.320 0.000 0.000 0.216 164 A C 1.937 179.344 177.584 -0.295 0.000 1.186 164 A CA 1.649 53.494 52.037 -0.319 0.000 0.620 164 A CB -0.817 17.915 19.000 -0.448 0.000 0.822 164 A HN 0.715 nan 8.150 nan 0.000 0.443 165 H N -0.258 118.707 119.070 -0.175 0.000 2.387 165 H HA 0.006 4.562 4.556 0.000 0.000 0.299 165 H C 1.825 177.109 175.328 -0.072 0.000 1.090 165 H CA 1.435 57.404 56.048 -0.131 0.000 1.332 165 H CB -0.378 29.282 29.762 -0.170 0.000 1.386 165 H HN 0.425 nan 8.280 nan 0.000 0.516 166 L N 0.571 121.811 121.223 0.027 0.000 2.552 166 L HA -0.027 4.313 4.340 0.000 0.000 0.227 166 L C 2.208 179.079 176.870 0.000 0.000 1.146 166 L CA 0.073 54.926 54.840 0.023 0.000 0.858 166 L CB -0.020 42.051 42.059 0.020 0.000 0.969 166 L HN 0.025 nan 8.230 nan 0.000 0.451 167 R N 0.032 120.520 120.500 -0.021 0.000 2.159 167 R HA -0.094 4.246 4.340 0.000 0.000 0.237 167 R C 0.477 176.774 176.300 -0.005 0.000 1.131 167 R CA 0.622 56.709 56.100 -0.020 0.000 0.982 167 R CB -0.781 29.496 30.300 -0.037 0.000 0.868 167 R HN 0.246 nan 8.270 nan 0.000 0.453 168 D N 1.597 122.001 120.400 0.006 0.000 2.336 168 D HA 0.060 4.700 4.640 0.000 0.000 0.249 168 D C -1.508 174.801 176.300 0.014 0.000 1.213 168 D CA -2.389 51.618 54.000 0.012 0.000 0.870 168 D CB 1.379 42.192 40.800 0.021 0.000 1.076 168 D HN -0.052 nan 8.370 nan 0.000 0.483 169 P HA -0.114 nan 4.420 nan 0.000 0.225 169 P C 0.524 177.831 177.300 0.011 0.000 1.148 169 P CA 0.896 64.001 63.100 0.010 0.000 0.779 169 P CB 0.420 32.124 31.700 0.007 0.000 0.780 170 E N -1.244 118.963 120.200 0.012 0.000 2.371 170 E HA -0.011 4.339 4.350 0.000 0.000 0.194 170 E C 0.645 177.253 176.600 0.014 0.000 1.012 170 E CA -0.178 56.229 56.400 0.012 0.000 0.860 170 E CB -0.183 29.523 29.700 0.010 0.000 0.811 170 E HN 0.159 nan 8.360 nan 0.000 0.502 171 C N 2.223 121.535 119.300 0.020 0.000 2.627 171 C HA 0.174 4.634 4.460 0.000 0.000 0.404 171 C C 0.615 175.621 174.990 0.027 0.000 1.340 171 C CA -0.712 58.321 59.018 0.026 0.000 1.758 171 C CB -1.115 26.649 27.740 0.041 0.000 2.501 171 C HN 0.239 nan 8.230 nan 0.000 0.588 172 L N 5.616 126.853 121.223 0.023 0.000 2.452 172 L HA 0.319 4.659 4.340 0.000 0.000 0.267 172 L C 0.090 176.981 176.870 0.035 0.000 1.188 172 L CA -0.303 54.550 54.840 0.021 0.000 0.821 172 L CB 0.437 42.503 42.059 0.011 0.000 1.102 172 L HN 0.554 nan 8.230 nan 0.000 0.470 173 L N 3.324 124.565 121.223 0.030 0.000 2.343 173 L HA 0.590 4.930 4.340 0.000 0.000 0.278 173 L C -0.749 176.137 176.870 0.026 0.000 0.996 173 L CA -0.148 54.717 54.840 0.042 0.000 0.831 173 L CB 1.637 43.722 42.059 0.043 0.000 1.232 173 L HN 0.224 nan 8.230 nan 0.000 0.413 174 V N 4.199 124.132 119.914 0.031 0.000 2.735 174 V HA 0.929 5.049 4.120 0.000 0.000 0.310 174 V C -0.087 176.023 176.094 0.026 0.000 1.061 174 V CA -0.354 61.952 62.300 0.011 0.000 0.913 174 V CB 1.641 33.461 31.823 -0.004 0.000 1.005 174 V HN 0.947 nan 8.190 nan 0.000 0.428 175 A N 1.968 124.799 122.820 0.019 0.000 2.350 175 A HA 0.668 4.989 4.320 0.000 0.000 0.324 175 A C 0.977 178.579 177.584 0.031 0.000 1.118 175 A CA 0.194 52.249 52.037 0.030 0.000 0.783 175 A CB 1.594 20.610 19.000 0.028 0.000 1.236 175 A HN 1.023 nan 8.150 nan 0.000 0.457 176 T N -0.841 113.740 114.554 0.045 0.000 2.821 176 T HA 0.027 4.377 4.350 0.000 0.000 0.267 176 T C 0.403 175.132 174.700 0.048 0.000 1.046 176 T CA 1.543 63.675 62.100 0.053 0.000 1.139 176 T CB -0.503 68.405 68.868 0.067 0.000 0.871 176 T HN 0.889 nan 8.240 nan 0.000 0.454 177 D N -0.961 119.466 120.400 0.044 0.000 2.671 177 D HA 0.193 4.833 4.640 0.000 0.000 0.273 177 D C -0.702 175.612 176.300 0.023 0.000 1.264 177 D CA -0.875 53.144 54.000 0.030 0.000 0.788 177 D CB 1.486 42.306 40.800 0.034 0.000 1.324 177 D HN 0.038 nan 8.370 nan 0.000 0.424 178 R N -0.281 120.219 120.500 0.001 0.000 2.613 178 R HA 0.144 4.484 4.340 0.000 0.000 0.361 178 R C -0.867 175.401 176.300 -0.054 0.000 1.072 178 R CA -0.435 55.656 56.100 -0.015 0.000 1.089 178 R CB 0.092 30.382 30.300 -0.017 0.000 1.343 178 R HN 0.274 nan 8.270 nan 0.000 0.571 179 D N 1.984 122.352 120.400 -0.053 0.000 2.434 179 D HA -0.010 4.630 4.640 0.000 0.000 0.252 179 D C -1.453 174.709 176.300 -0.231 0.000 1.185 179 D CA -1.632 52.262 54.000 -0.176 0.000 0.886 179 D CB 1.449 42.187 40.800 -0.103 0.000 1.148 179 D HN 0.115 nan 8.370 nan 0.000 0.483 180 P HA -0.007 nan 4.420 nan 0.000 0.220 180 P C 0.034 177.293 177.300 -0.069 0.000 1.152 180 P CA 0.806 63.794 63.100 -0.186 0.000 0.812 180 P CB 0.295 31.902 31.700 -0.155 0.000 0.792 181 W N -2.226 118.905 121.300 -0.281 0.000 2.926 181 W HA 0.415 5.075 4.660 0.000 0.000 0.361 181 W C -1.474 174.706 176.519 -0.564 0.000 1.195 181 W CA -0.522 56.677 57.345 -0.243 0.000 1.177 181 W CB 0.214 29.619 29.460 -0.093 0.000 1.453 181 W HN -0.202 nan 8.180 nan 0.000 0.571 182 H N 0.728 120.075 119.070 0.461 0.000 2.865 182 H HA 0.342 4.898 4.556 0.000 0.000 0.362 182 H C -2.565 172.985 175.328 0.370 0.000 1.114 182 H CA -1.542 54.684 56.048 0.298 0.000 1.208 182 H CB 2.938 32.761 29.762 0.100 0.000 1.727 182 H HN -0.135 nan 8.280 nan 0.000 0.534 183 P HA 0.242 nan 4.420 nan 0.000 0.285 183 P C -0.290 177.127 177.300 0.194 0.000 1.259 183 P CA -0.408 62.860 63.100 0.281 0.000 0.794 183 P CB 1.339 33.200 31.700 0.268 0.000 0.940 184 L N 1.836 123.142 121.223 0.138 0.000 2.358 184 L HA 0.309 4.649 4.340 0.000 0.000 0.268 184 L C 1.991 178.908 176.870 0.078 0.000 1.032 184 L CA -0.464 54.436 54.840 0.101 0.000 0.805 184 L CB 0.828 42.938 42.059 0.084 0.000 1.253 184 L HN 0.338 nan 8.230 nan 0.000 0.452 185 S N -1.048 114.691 115.700 0.064 0.000 2.447 185 S HA -0.161 4.309 4.470 0.000 0.000 0.233 185 S C 0.987 175.612 174.600 0.042 0.000 1.006 185 S CA 0.958 59.191 58.200 0.055 0.000 0.957 185 S CB -0.603 62.625 63.200 0.046 0.000 0.773 185 S HN 0.855 nan 8.310 nan 0.000 0.507 186 D N 0.538 120.961 120.400 0.038 0.000 2.324 186 D HA 0.309 4.949 4.640 0.000 0.000 0.235 186 D C 1.380 177.697 176.300 0.028 0.000 1.095 186 D CA 0.501 54.518 54.000 0.029 0.000 0.871 186 D CB -0.693 40.123 40.800 0.026 0.000 0.906 186 D HN 0.482 nan 8.370 nan 0.000 0.522 187 G N -0.242 108.579 108.800 0.035 0.000 2.234 187 G HA2 -0.329 3.632 3.960 0.000 0.000 0.260 187 G HA3 -0.329 3.632 3.960 0.000 0.000 0.260 187 G C 0.579 175.490 174.900 0.018 0.000 0.987 187 G CA 0.611 45.727 45.100 0.027 0.000 0.625 187 G HN 0.865 nan 8.290 nan 0.000 0.532 188 S N -0.323 115.392 115.700 0.025 0.000 2.686 188 S HA 0.756 5.226 4.470 0.000 0.000 0.270 188 S C 0.236 174.860 174.600 0.040 0.000 1.194 188 S CA 0.222 58.432 58.200 0.017 0.000 0.990 188 S CB 1.591 64.803 63.200 0.021 0.000 1.029 188 S HN 1.315 nan 8.310 nan 0.000 0.560 189 R N -0.552 119.965 120.500 0.029 0.000 2.740 189 R HA 0.652 4.992 4.340 0.000 0.000 0.282 189 R C -0.919 175.455 176.300 0.124 0.000 0.969 189 R CA -0.568 55.582 56.100 0.084 0.000 0.918 189 R CB 1.587 31.882 30.300 -0.009 0.000 1.175 189 R HN 0.608 nan 8.270 nan 0.000 0.464 190 T N 2.968 117.651 114.554 0.216 0.000 2.855 190 T HA 0.492 4.842 4.350 0.000 0.000 0.281 190 T C -2.442 172.442 174.700 0.307 0.000 1.007 190 T CA -2.419 59.825 62.100 0.240 0.000 1.009 190 T CB 1.407 70.441 68.868 0.277 0.000 0.983 190 T HN 0.496 nan 8.240 nan 0.000 0.455 191 P HA 0.315 nan 4.420 nan 0.000 0.268 191 P C -0.181 177.322 177.300 0.338 0.000 1.208 191 P CA -0.079 63.154 63.100 0.222 0.000 0.777 191 P CB 0.409 32.166 31.700 0.095 0.000 0.875 192 G N 0.095 109.049 108.800 0.257 0.000 2.597 192 G HA2 0.328 4.288 3.960 0.000 0.000 0.317 192 G HA3 0.328 4.288 3.960 0.000 0.000 0.317 192 G C 0.810 175.824 174.900 0.190 0.000 1.230 192 G CA -0.397 44.900 45.100 0.328 0.000 0.996 192 G HN 0.341 nan 8.290 nan 0.000 0.490 193 T N 0.511 115.208 114.554 0.238 0.000 2.778 193 T HA -0.130 4.220 4.350 0.000 0.000 0.269 193 T C 2.512 177.221 174.700 0.017 0.000 1.050 193 T CA 1.918 64.082 62.100 0.106 0.000 1.137 193 T CB -0.430 68.520 68.868 0.136 0.000 0.860 193 T HN 0.655 nan 8.240 nan 0.000 0.468 194 G N 1.429 110.239 108.800 0.016 0.000 2.450 194 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 194 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 194 G C 1.886 176.771 174.900 -0.025 0.000 1.130 194 G CA 1.376 46.468 45.100 -0.014 0.000 0.760 194 G HN 0.654 nan 8.290 nan 0.000 0.557 195 S N 0.355 116.039 115.700 -0.027 0.000 2.406 195 S HA 0.066 4.537 4.470 0.000 0.000 0.228 195 S C 2.314 176.829 174.600 -0.142 0.000 1.020 195 S CA 0.908 59.081 58.200 -0.045 0.000 0.965 195 S CB -0.304 62.889 63.200 -0.011 0.000 0.798 195 S HN 0.311 nan 8.310 nan 0.000 0.488 196 L N 1.200 122.278 121.223 -0.242 0.000 2.095 196 L HA 0.122 4.462 4.340 0.000 0.000 0.204 196 L C 3.227 179.976 176.870 -0.201 0.000 1.080 196 L CA 1.005 55.561 54.840 -0.472 0.000 0.759 196 L CB -0.967 40.715 42.059 -0.628 0.000 0.914 196 L HN 0.445 nan 8.230 nan 0.000 0.439 197 A N 0.526 123.292 122.820 -0.090 0.000 1.933 197 A HA -0.165 4.155 4.320 0.000 0.000 0.218 197 A C 2.569 180.152 177.584 -0.001 0.000 1.175 197 A CA 1.729 53.757 52.037 -0.015 0.000 0.628 197 A CB -0.619 18.381 19.000 -0.001 0.000 0.814 197 A HN 0.390 nan 8.150 nan 0.000 0.444 198 A N -0.115 122.696 122.820 -0.014 0.000 1.908 198 A HA 0.118 4.438 4.320 0.000 0.000 0.218 198 A C 2.501 180.099 177.584 0.023 0.000 1.181 198 A CA 2.201 54.242 52.037 0.006 0.000 0.627 198 A CB -0.981 18.022 19.000 0.006 0.000 0.818 198 A HN 1.050 nan 8.150 nan 0.000 0.445 199 A N -0.707 122.126 122.820 0.022 0.000 1.873 199 A HA 0.034 4.354 4.320 0.000 0.000 0.215 199 A C 2.227 179.869 177.584 0.097 0.000 1.186 199 A CA 1.734 53.819 52.037 0.081 0.000 0.616 199 A CB -0.895 18.193 19.000 0.146 0.000 0.823 199 A HN 0.393 nan 8.150 nan 0.000 0.442 200 V N 0.107 120.085 119.914 0.107 0.000 2.358 200 V HA -0.242 3.878 4.120 0.000 0.000 0.246 200 V C 2.395 178.525 176.094 0.060 0.000 1.047 200 V CA 2.226 64.590 62.300 0.106 0.000 1.035 200 V CB -0.813 31.092 31.823 0.138 0.000 0.658 200 V HN 0.622 nan 8.190 nan 0.000 0.452 201 E N -0.132 120.096 120.200 0.047 0.000 2.072 201 E HA -0.165 4.185 4.350 0.000 0.000 0.191 201 E C 2.322 178.939 176.600 0.029 0.000 0.985 201 E CA 1.719 58.139 56.400 0.034 0.000 0.801 201 E CB -0.266 29.450 29.700 0.027 0.000 0.750 201 E HN 0.560 nan 8.360 nan 0.000 0.452 202 T N 0.839 115.413 114.554 0.033 0.000 2.684 202 T HA -0.170 4.180 4.350 0.000 0.000 0.267 202 T C 1.951 176.666 174.700 0.025 0.000 1.036 202 T CA 1.379 63.497 62.100 0.030 0.000 1.148 202 T CB -0.176 68.715 68.868 0.038 0.000 0.863 202 T HN 0.231 nan 8.240 nan 0.000 0.436 203 A N 1.375 124.209 122.820 0.023 0.000 2.016 203 A HA 0.024 4.344 4.320 0.000 0.000 0.217 203 A C 2.444 180.024 177.584 -0.007 0.000 1.162 203 A CA 1.599 53.638 52.037 0.004 0.000 0.662 203 A CB -0.418 18.569 19.000 -0.021 0.000 0.812 203 A HN 0.572 nan 8.150 nan 0.000 0.450 204 S N -2.205 113.496 115.700 0.002 0.000 2.517 204 S HA 0.375 4.845 4.470 0.000 0.000 0.214 204 S C 1.438 176.040 174.600 0.004 0.000 0.991 204 S CA 1.044 59.243 58.200 -0.002 0.000 0.906 204 S CB -0.231 62.973 63.200 0.006 0.000 0.789 204 S HN 1.822 nan 8.310 nan 0.000 0.513 205 G N 1.891 110.697 108.800 0.010 0.000 2.179 205 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 205 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 205 G C 0.092 175.000 174.900 0.012 0.000 1.010 205 G CA 0.134 45.241 45.100 0.011 0.000 0.736 205 G HN 0.484 nan 8.290 nan 0.000 0.513 206 R N -0.511 119.998 120.500 0.015 0.000 2.674 206 R HA 0.580 4.920 4.340 0.000 0.000 0.266 206 R C 0.055 176.366 176.300 0.018 0.000 1.016 206 R CA -0.594 55.516 56.100 0.017 0.000 1.062 206 R CB 0.758 31.071 30.300 0.021 0.000 1.142 206 R HN 0.306 nan 8.270 nan 0.000 0.517 207 Q N 0.347 120.157 119.800 0.016 0.000 2.316 207 Q HA 0.456 4.796 4.340 0.000 0.000 0.264 207 Q C -0.907 175.103 176.000 0.016 0.000 0.987 207 Q CA -0.589 55.223 55.803 0.015 0.000 0.852 207 Q CB 2.414 31.159 28.738 0.012 0.000 1.287 207 Q HN 0.681 nan 8.270 nan 0.000 0.448 208 A N 3.495 126.325 122.820 0.017 0.000 2.354 208 A HA 0.408 4.728 4.320 0.000 0.000 0.269 208 A C -0.108 177.480 177.584 0.006 0.000 1.109 208 A CA -0.423 51.624 52.037 0.016 0.000 0.800 208 A CB 0.247 19.260 19.000 0.021 0.000 1.045 208 A HN 0.745 nan 8.150 nan 0.000 0.489 209 L N 2.890 124.111 121.223 -0.004 0.000 2.385 209 L HA 0.189 4.529 4.340 0.000 0.000 0.281 209 L C -0.436 176.419 176.870 -0.024 0.000 1.106 209 L CA -0.360 54.467 54.840 -0.022 0.000 0.856 209 L CB 0.375 42.405 42.059 -0.048 0.000 1.186 209 L HN 0.398 nan 8.230 nan 0.000 0.453 210 V N 5.285 125.194 119.914 -0.009 0.000 2.406 210 V HA 0.060 4.180 4.120 0.000 0.000 0.272 210 V C 1.110 177.210 176.094 0.009 0.000 1.043 210 V CA -0.255 62.048 62.300 0.005 0.000 0.915 210 V CB 1.603 33.437 31.823 0.018 0.000 0.988 210 V HN 0.612 nan 8.190 nan 0.000 0.466 211 V N 4.542 124.464 119.914 0.014 0.000 2.302 211 V HA 0.038 4.158 4.120 0.000 0.000 0.243 211 V C 1.693 177.871 176.094 0.139 0.000 1.036 211 V CA 1.812 64.146 62.300 0.058 0.000 1.020 211 V CB -0.725 31.139 31.823 0.069 0.000 0.657 211 V HN 0.947 nan 8.190 nan 0.000 0.453 212 G N -0.341 108.503 108.800 0.073 0.000 2.653 212 G HA2 0.219 4.179 3.960 0.000 0.000 0.265 212 G HA3 0.219 4.179 3.960 0.000 0.000 0.265 212 G C -0.280 174.601 174.900 -0.032 0.000 1.237 212 G CA -0.571 44.539 45.100 0.016 0.000 0.946 212 G HN 0.422 nan 8.290 nan 0.000 0.522 213 K N 0.976 121.264 120.400 -0.186 0.000 2.489 213 K HA 0.073 4.394 4.320 0.000 0.000 0.278 213 K C -1.714 174.851 176.600 -0.058 0.000 1.000 213 K CA -0.644 55.505 56.287 -0.229 0.000 1.012 213 K CB 0.978 33.205 32.500 -0.455 0.000 0.903 213 K HN 0.246 nan 8.250 nan 0.000 0.485 214 P HA -0.010 nan 4.420 nan 0.000 0.261 214 P C -0.221 177.213 177.300 0.223 0.000 1.352 214 P CA -0.028 63.156 63.100 0.140 0.000 0.891 214 P CB 0.482 32.238 31.700 0.093 0.000 1.383 215 S N 2.243 118.048 115.700 0.176 0.000 2.558 215 S HA 0.078 4.548 4.470 0.000 0.000 0.288 215 S C -1.179 173.653 174.600 0.388 0.000 1.318 215 S CA -0.751 57.581 58.200 0.219 0.000 1.056 215 S CB 0.152 63.463 63.200 0.186 0.000 0.853 215 S HN -0.009 nan 8.310 nan 0.000 0.505 216 P HA -0.039 nan 4.420 nan 0.000 0.225 216 P C 0.290 177.816 177.300 0.377 0.000 1.148 216 P CA 0.499 63.778 63.100 0.298 0.000 0.779 216 P CB -0.142 31.639 31.700 0.135 0.000 0.780 220 E N 0.199 120.321 120.200 -0.129 0.000 2.085 220 E HA -0.238 4.112 4.350 0.000 0.000 0.194 220 E C 1.898 178.286 176.600 -0.354 0.000 0.994 220 E CA 1.978 58.223 56.400 -0.258 0.000 0.801 220 E CB -0.386 29.190 29.700 -0.207 0.000 0.743 220 E HN 0.502 nan 8.360 nan 0.000 0.453 221 C N 0.689 119.732 119.300 -0.428 0.000 2.429 221 C HA -0.114 4.346 4.460 0.000 0.000 0.277 221 C C 2.628 177.436 174.990 -0.303 0.000 1.262 221 C CA 0.290 59.130 59.018 -0.297 0.000 1.733 221 C CB -0.827 26.796 27.740 -0.195 0.000 2.010 221 C HN 0.375 nan 8.230 nan 0.000 0.483 222 I N 1.883 122.104 120.570 -0.582 0.000 2.163 222 I HA -0.220 3.950 4.170 0.000 0.000 0.243 222 I C 2.712 178.613 176.117 -0.361 0.000 1.085 222 I CA 2.238 63.099 61.300 -0.733 0.000 1.347 222 I CB -0.718 36.798 38.000 -0.807 0.000 1.044 222 I HN 0.499 nan 8.210 nan 0.000 0.408 223 T N -2.340 111.923 114.554 -0.485 0.000 2.951 223 T HA -0.161 4.189 4.350 0.000 0.000 0.268 223 T C 1.669 176.249 174.700 -0.201 0.000 1.073 223 T CA 0.946 62.825 62.100 -0.367 0.000 1.134 223 T CB -0.354 68.236 68.868 -0.464 0.000 0.884 223 T HN 0.394 nan 8.240 nan 0.000 0.479 224 E N 1.637 121.727 120.200 -0.183 0.000 2.130 224 E HA -0.202 4.148 4.350 0.000 0.000 0.196 224 E C 1.646 178.173 176.600 -0.121 0.000 0.998 224 E CA 1.490 57.819 56.400 -0.119 0.000 0.806 224 E CB -0.128 29.518 29.700 -0.089 0.000 0.738 224 E HN 0.738 nan 8.360 nan 0.000 0.459 225 N N -2.023 116.592 118.700 -0.143 0.000 2.407 225 N HA 0.115 4.855 4.740 0.000 0.000 0.182 225 N C -0.689 174.479 175.510 -0.569 0.000 1.079 225 N CA -0.104 52.757 53.050 -0.315 0.000 0.882 225 N CB 0.661 38.989 38.487 -0.264 0.000 1.106 225 N HN -0.082 nan 8.380 nan 0.000 0.461 226 F N 0.026 119.934 119.950 -0.070 0.000 2.576 226 F HA 0.419 4.946 4.527 -0.000 0.000 0.313 226 F C -0.245 175.492 175.800 -0.105 0.000 1.078 226 F CA -1.134 56.825 58.000 -0.068 0.000 0.921 226 F CB 1.838 40.797 39.000 -0.069 0.000 1.232 226 F HN -0.326 nan 8.300 nan 0.000 0.459 227 S N 3.822 119.593 115.700 0.120 0.000 2.405 227 S HA 0.559 5.029 4.470 0.000 0.000 0.291 227 S C -0.421 174.202 174.600 0.038 0.000 1.137 227 S CA -0.423 57.802 58.200 0.042 0.000 1.061 227 S CB -0.542 62.677 63.200 0.032 0.000 1.001 227 S HN 0.477 nan 8.310 nan 0.000 0.507 228 I N 0.105 120.669 120.570 -0.009 0.000 2.466 228 I HA 0.564 4.734 4.170 0.000 0.000 0.289 228 I C -1.054 175.090 176.117 0.046 0.000 1.026 228 I CA -0.915 60.387 61.300 0.002 0.000 1.078 228 I CB 1.872 39.858 38.000 -0.025 0.000 1.249 228 I HN 0.196 nan 8.210 nan 0.000 0.429 229 D N 8.931 129.357 120.400 0.043 0.000 2.347 229 D HA 0.326 4.966 4.640 0.000 0.000 0.235 229 D C -1.558 174.775 176.300 0.055 0.000 1.149 229 D CA -2.482 51.547 54.000 0.048 0.000 0.850 229 D CB 1.743 42.550 40.800 0.012 0.000 1.061 229 D HN 0.368 nan 8.370 nan 0.000 0.487 230 P HA -0.164 nan 4.420 nan 0.000 0.218 230 P C 1.002 178.244 177.300 -0.097 0.000 1.148 230 P CA 0.912 63.991 63.100 -0.035 0.000 0.822 230 P CB 0.157 31.761 31.700 -0.160 0.000 0.784 231 A N -0.081 122.700 122.820 -0.065 0.000 2.070 231 A HA -0.106 4.214 4.320 0.000 0.000 0.220 231 A C 1.905 179.445 177.584 -0.074 0.000 1.159 231 A CA 1.130 53.123 52.037 -0.074 0.000 0.656 231 A CB -0.543 18.426 19.000 -0.051 0.000 0.800 231 A HN 0.040 nan 8.150 nan 0.000 0.453 232 R N -0.157 120.308 120.500 -0.058 0.000 2.577 232 R HA 0.187 4.527 4.340 0.000 0.000 0.344 232 R C -0.771 175.487 176.300 -0.070 0.000 1.037 232 R CA 0.153 56.218 56.100 -0.058 0.000 1.102 232 R CB -0.171 30.106 30.300 -0.039 0.000 1.313 232 R HN 0.293 nan 8.270 nan 0.000 0.561 233 T N 1.426 115.927 114.554 -0.087 0.000 2.829 233 T HA 0.532 4.882 4.350 0.000 0.000 0.280 233 T C 0.520 175.132 174.700 -0.146 0.000 0.999 233 T CA -0.462 61.575 62.100 -0.104 0.000 0.983 233 T CB 2.085 70.914 68.868 -0.065 0.000 0.968 233 T HN -0.084 nan 8.240 nan 0.000 0.446 237 G N 2.252 111.068 108.800 0.027 0.000 2.682 237 G HA2 0.681 4.642 3.960 0.000 0.000 0.290 237 G HA3 0.681 4.642 3.960 0.000 0.000 0.290 237 G C -0.314 174.607 174.900 0.034 0.000 1.425 237 G CA 0.213 45.331 45.100 0.030 0.000 0.807 237 G HN 0.632 nan 8.290 nan 0.000 0.482 238 D N -1.407 119.003 120.400 0.017 0.000 2.407 238 D HA 0.071 4.711 4.640 0.000 0.000 0.208 238 D C 0.691 176.999 176.300 0.014 0.000 1.083 238 D CA -0.161 53.853 54.000 0.023 0.000 0.844 238 D CB 1.073 41.881 40.800 0.014 0.000 0.967 238 D HN 0.264 nan 8.370 nan 0.000 0.506 239 R N 0.893 121.391 120.500 -0.004 0.000 2.388 239 R HA 0.383 4.723 4.340 0.000 0.000 0.314 239 R C 1.075 177.370 176.300 -0.008 0.000 0.959 239 R CA -0.448 55.638 56.100 -0.023 0.000 0.851 239 R CB 1.321 31.579 30.300 -0.071 0.000 1.168 239 R HN -0.100 nan 8.270 nan 0.000 0.472 240 L N 2.775 124.010 121.223 0.019 0.000 2.017 240 L HA -0.174 4.166 4.340 0.000 0.000 0.208 240 L C 1.315 178.176 176.870 -0.014 0.000 1.073 240 L CA 1.516 56.373 54.840 0.029 0.000 0.745 240 L CB -0.061 42.062 42.059 0.107 0.000 0.894 240 L HN 0.638 nan 8.230 nan 0.000 0.432 241 E N -0.829 119.356 120.200 -0.025 0.000 2.358 241 E HA -0.106 4.244 4.350 0.000 0.000 0.195 241 E C 1.887 178.462 176.600 -0.043 0.000 1.010 241 E CA 1.330 57.697 56.400 -0.054 0.000 0.856 241 E CB -0.043 29.628 29.700 -0.048 0.000 0.795 241 E HN 0.626 nan 8.360 nan 0.000 0.504 242 T N -2.204 112.326 114.554 -0.041 0.000 3.234 242 T HA 0.023 4.373 4.350 0.000 0.000 0.235 242 T C 1.425 176.134 174.700 0.015 0.000 0.971 242 T CA 0.234 62.315 62.100 -0.031 0.000 1.292 242 T CB -0.391 68.433 68.868 -0.073 0.000 0.994 242 T HN -0.181 nan 8.240 nan 0.000 0.412 243 D N 1.682 122.083 120.400 0.002 0.000 2.097 243 D HA -0.020 4.620 4.640 0.000 0.000 0.195 243 D C 2.159 178.508 176.300 0.081 0.000 0.989 243 D CA 0.902 54.931 54.000 0.047 0.000 0.827 243 D CB -0.138 40.671 40.800 0.016 0.000 0.966 243 D HN 0.256 nan 8.370 nan 0.000 0.456 244 I N 0.785 121.367 120.570 0.021 0.000 2.286 244 I HA -0.132 4.038 4.170 0.000 0.000 0.245 244 I C 2.432 178.530 176.117 -0.031 0.000 1.104 244 I CA 0.385 61.660 61.300 -0.041 0.000 1.397 244 I CB -1.117 36.868 38.000 -0.024 0.000 1.072 244 I HN 0.005 nan 8.210 nan 0.000 0.417 245 L N 0.831 122.081 121.223 0.044 0.000 2.012 245 L HA -0.249 4.091 4.340 0.000 0.000 0.210 245 L C 2.492 179.421 176.870 0.099 0.000 1.073 245 L CA 1.775 56.663 54.840 0.079 0.000 0.748 245 L CB -1.124 40.954 42.059 0.032 0.000 0.891 245 L HN 0.183 nan 8.230 nan 0.000 0.431 246 F N 0.438 120.356 119.950 -0.054 0.000 2.065 246 F HA -0.142 4.385 4.527 0.000 0.000 0.298 246 F C 2.236 177.963 175.800 -0.123 0.000 1.112 246 F CA 1.965 59.925 58.000 -0.067 0.000 1.212 246 F CB -1.126 37.842 39.000 -0.054 0.000 0.975 246 F HN 0.146 nan 8.300 nan 0.000 0.476 247 G N -0.541 108.159 108.800 -0.167 0.000 2.491 247 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 247 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 247 G C 1.625 176.318 174.900 -0.345 0.000 1.180 247 G CA 1.277 46.159 45.100 -0.362 0.000 0.774 247 G HN 0.495 nan 8.290 nan 0.000 0.562 248 H N 0.396 119.381 119.070 -0.142 0.000 2.389 248 H HA 0.048 4.604 4.556 0.000 0.000 0.299 248 H C 2.858 178.087 175.328 -0.166 0.000 1.081 248 H CA 1.217 57.196 56.048 -0.115 0.000 1.345 248 H CB -0.098 29.612 29.762 -0.087 0.000 1.393 248 H HN 0.315 nan 8.280 nan 0.000 0.520 249 R N -0.396 120.065 120.500 -0.065 0.000 2.152 249 R HA -0.065 4.275 4.340 0.000 0.000 0.232 249 R C 2.191 178.348 176.300 -0.239 0.000 1.117 249 R CA 1.226 57.257 56.100 -0.115 0.000 0.981 249 R CB -0.036 30.221 30.300 -0.071 0.000 0.870 249 R HN 0.224 nan 8.270 nan 0.000 0.451 250 C N -0.238 118.787 119.300 -0.457 0.000 2.696 250 C HA 0.333 4.793 4.460 0.000 0.000 0.264 250 C C 1.142 175.817 174.990 -0.524 0.000 1.288 250 C CA 0.209 58.819 59.018 -0.680 0.000 1.717 250 C CB -0.897 26.036 27.740 -1.345 0.000 1.893 250 C HN 0.768 nan 8.230 nan 0.000 0.577 254 T N -0.120 114.496 114.554 0.104 0.000 2.824 254 T HA 0.794 5.144 4.350 0.000 0.000 0.280 254 T C -0.469 174.303 174.700 0.120 0.000 0.995 254 T CA -0.793 61.330 62.100 0.038 0.000 1.009 254 T CB 1.335 70.115 68.868 -0.146 0.000 0.955 254 T HN 0.398 nan 8.240 nan 0.000 0.452 255 V N 4.212 124.169 119.914 0.072 0.000 2.443 255 V HA 0.419 4.539 4.120 0.000 0.000 0.293 255 V C -0.361 175.793 176.094 0.100 0.000 1.021 255 V CA -0.967 61.410 62.300 0.128 0.000 0.848 255 V CB 1.343 33.217 31.823 0.085 0.000 0.998 255 V HN 0.968 nan 8.190 nan 0.000 0.424 256 L N 4.763 126.075 121.223 0.147 0.000 2.319 256 L HA 0.610 4.950 4.340 0.000 0.000 0.280 256 L C 0.380 177.351 176.870 0.169 0.000 1.099 256 L CA 1.025 55.946 54.840 0.136 0.000 0.828 256 L CB 1.495 43.636 42.059 0.136 0.000 1.150 256 L HN 0.742 nan 8.230 nan 0.000 0.442 257 T N 5.007 119.636 114.554 0.125 0.000 2.902 257 T HA 0.413 4.763 4.350 0.000 0.000 0.283 257 T C 0.857 175.623 174.700 0.111 0.000 1.009 257 T CA -0.542 61.637 62.100 0.131 0.000 1.051 257 T CB 0.636 69.571 68.868 0.112 0.000 0.999 257 T HN 0.661 nan 8.240 nan 0.000 0.474 258 L N 3.528 124.822 121.223 0.120 0.000 2.628 258 L HA 0.166 4.506 4.340 0.000 0.000 0.229 258 L C 2.213 179.128 176.870 0.074 0.000 1.137 258 L CA 0.100 54.995 54.840 0.092 0.000 0.909 258 L CB -0.159 41.962 42.059 0.103 0.000 1.137 258 L HN 0.792 nan 8.230 nan 0.000 0.470 259 T N -3.351 111.247 114.554 0.073 0.000 3.148 259 T HA 0.191 4.541 4.350 0.000 0.000 0.253 259 T C 0.950 175.684 174.700 0.056 0.000 1.134 259 T CA 0.393 62.531 62.100 0.064 0.000 1.051 259 T CB 0.245 69.152 68.868 0.064 0.000 0.959 259 T HN 0.324 nan 8.240 nan 0.000 0.525 260 G N 0.475 109.307 108.800 0.052 0.000 3.302 260 G HA2 0.467 4.427 3.960 0.000 0.000 0.170 260 G HA3 0.467 4.427 3.960 0.000 0.000 0.170 260 G C 0.643 175.582 174.900 0.064 0.000 1.119 260 G CA -0.009 45.120 45.100 0.049 0.000 0.826 260 G HN 0.039 nan 8.290 nan 0.000 0.646 261 V N 0.706 120.653 119.914 0.055 0.000 2.270 261 V HA 0.022 4.142 4.120 0.000 0.000 0.245 261 V C 1.603 177.745 176.094 0.079 0.000 1.043 261 V CA 1.608 63.954 62.300 0.076 0.000 1.014 261 V CB -0.490 31.327 31.823 -0.010 0.000 0.645 261 V HN 0.385 nan 8.190 nan 0.000 0.447 262 S N -0.280 115.449 115.700 0.048 0.000 2.584 262 S HA 0.487 4.957 4.470 0.000 0.000 0.273 262 S C 0.052 174.673 174.600 0.036 0.000 1.311 262 S CA -0.370 57.859 58.200 0.049 0.000 1.034 262 S CB 0.923 64.151 63.200 0.047 0.000 0.939 262 S HN 0.351 nan 8.310 nan 0.000 0.513 263 R N 0.985 121.496 120.500 0.019 0.000 2.598 263 R HA 0.347 4.687 4.340 0.000 0.000 0.279 263 R C 1.053 177.319 176.300 -0.057 0.000 0.984 263 R CA -0.798 55.295 56.100 -0.012 0.000 0.999 263 R CB 0.519 30.811 30.300 -0.012 0.000 1.114 263 R HN 0.467 nan 8.270 nan 0.000 0.493 264 L N 2.598 123.757 121.223 -0.107 0.000 2.043 264 L HA -0.218 4.122 4.340 0.000 0.000 0.212 264 L C 1.836 178.610 176.870 -0.159 0.000 1.075 264 L CA 2.130 56.843 54.840 -0.213 0.000 0.752 264 L CB -0.431 41.432 42.059 -0.326 0.000 0.891 264 L HN 0.827 nan 8.230 nan 0.000 0.432 265 E N -1.273 118.858 120.200 -0.114 0.000 2.204 265 E HA -0.228 4.122 4.350 0.000 0.000 0.194 265 E C 1.750 178.279 176.600 -0.119 0.000 0.989 265 E CA 1.391 57.730 56.400 -0.102 0.000 0.824 265 E CB -0.474 29.179 29.700 -0.078 0.000 0.756 265 E HN 0.663 nan 8.360 nan 0.000 0.477 266 E N 1.020 121.149 120.200 -0.117 0.000 2.072 266 E HA -0.130 4.220 4.350 0.000 0.000 0.190 266 E C 2.223 178.729 176.600 -0.156 0.000 0.982 266 E CA 0.892 57.182 56.400 -0.184 0.000 0.803 266 E CB -0.163 29.468 29.700 -0.115 0.000 0.755 266 E HN 0.434 nan 8.360 nan 0.000 0.453 267 A N 1.532 124.332 122.820 -0.033 0.000 1.883 267 A HA -0.291 4.029 4.320 0.000 0.000 0.217 267 A C 2.081 179.670 177.584 0.009 0.000 1.186 267 A CA 1.685 53.751 52.037 0.047 0.000 0.624 267 A CB -0.555 18.441 19.000 -0.007 0.000 0.822 267 A HN 0.186 nan 8.150 nan 0.000 0.444 268 Q N -0.850 118.915 119.800 -0.059 0.000 2.167 268 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 268 Q C 2.351 178.313 176.000 -0.062 0.000 0.970 268 Q CA 1.067 56.838 55.803 -0.052 0.000 0.855 268 Q CB -0.338 28.360 28.738 -0.066 0.000 0.911 268 Q HN 0.696 nan 8.270 nan 0.000 0.438 269 A N 0.174 122.924 122.820 -0.117 0.000 1.898 269 A HA -0.174 4.146 4.320 0.000 0.000 0.216 269 A C 1.687 179.191 177.584 -0.133 0.000 1.181 269 A CA 1.038 52.980 52.037 -0.157 0.000 0.620 269 A CB -0.844 18.011 19.000 -0.243 0.000 0.819 269 A HN 0.415 nan 8.150 nan 0.000 0.442 270 Y N -0.472 119.784 120.300 -0.074 0.000 2.165 270 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 270 Y C 2.356 178.161 175.900 -0.158 0.000 1.155 270 Y CA 1.065 59.104 58.100 -0.101 0.000 1.164 270 Y CB -0.183 38.225 38.460 -0.087 0.000 0.978 270 Y HN 0.255 nan 8.280 nan 0.000 0.513 271 L N -0.415 120.817 121.223 0.016 0.000 1.989 271 L HA -0.290 4.050 4.340 0.000 0.000 0.211 271 L C 2.634 179.444 176.870 -0.099 0.000 1.071 271 L CA 1.530 56.324 54.840 -0.077 0.000 0.749 271 L CB -0.660 41.389 42.059 -0.017 0.000 0.890 271 L HN 0.283 nan 8.230 nan 0.000 0.431 272 A N -0.523 122.265 122.820 -0.053 0.000 2.024 272 A HA -0.163 4.157 4.320 0.000 0.000 0.220 272 A C 2.092 179.644 177.584 -0.052 0.000 1.164 272 A CA 1.677 53.687 52.037 -0.044 0.000 0.643 272 A CB -0.636 18.341 19.000 -0.038 0.000 0.806 272 A HN 0.548 nan 8.150 nan 0.000 0.451 273 A N -1.661 121.124 122.820 -0.057 0.000 2.307 273 A HA 0.438 4.758 4.320 0.000 0.000 0.218 273 A C 1.658 179.189 177.584 -0.089 0.000 1.228 273 A CA 1.005 53.015 52.037 -0.045 0.000 0.857 273 A CB -1.031 17.967 19.000 -0.004 0.000 0.897 273 A HN 1.855 nan 8.150 nan 0.000 0.495 274 G N -0.464 108.217 108.800 -0.199 0.000 2.225 274 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 274 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 274 G C 0.076 174.709 174.900 -0.445 0.000 1.024 274 G CA 0.484 45.350 45.100 -0.389 0.000 0.784 274 G HN 0.646 nan 8.290 nan 0.000 0.507 275 Q N -0.011 119.587 119.800 -0.337 0.000 2.963 275 Q HA 0.255 4.596 4.340 0.000 0.000 0.262 275 Q C 1.184 177.007 176.000 -0.295 0.000 1.318 275 Q CA -0.631 55.034 55.803 -0.231 0.000 1.089 275 Q CB 0.161 28.836 28.738 -0.104 0.000 1.424 275 Q HN 0.652 nan 8.270 nan 0.000 0.560 276 H N 0.292 119.275 119.070 -0.145 0.000 2.495 276 H HA -0.076 4.480 4.556 0.000 0.000 0.287 276 H C 0.659 175.770 175.328 -0.362 0.000 1.033 276 H CA 0.850 56.769 56.048 -0.215 0.000 1.307 276 H CB 0.542 30.169 29.762 -0.224 0.000 1.401 276 H HN 0.486 nan 8.280 nan 0.000 0.555 277 D N 0.589 120.849 120.400 -0.233 0.000 2.310 277 D HA -0.046 4.594 4.640 0.000 0.000 0.212 277 D C 1.498 177.742 176.300 -0.095 0.000 0.965 277 D CA 0.505 54.341 54.000 -0.273 0.000 0.879 277 D CB 0.174 40.878 40.800 -0.160 0.000 0.921 277 D HN 0.356 nan 8.370 nan 0.000 0.510 278 L N -0.019 121.083 121.223 -0.202 0.000 2.857 278 L HA 0.186 4.526 4.340 0.000 0.000 0.249 278 L C -0.177 176.642 176.870 -0.085 0.000 1.172 278 L CA -0.130 54.553 54.840 -0.261 0.000 0.980 278 L CB 1.139 42.691 42.059 -0.844 0.000 1.299 278 L HN -0.285 nan 8.230 nan 0.000 0.535 279 V N 1.723 121.641 119.914 0.006 0.000 2.398 279 V HA 0.386 4.506 4.120 0.000 0.000 0.286 279 V C -2.059 174.093 176.094 0.097 0.000 1.026 279 V CA -1.659 60.674 62.300 0.055 0.000 0.868 279 V CB 1.686 33.517 31.823 0.013 0.000 0.982 279 V HN -0.026 nan 8.190 nan 0.000 0.443 280 P HA 0.263 nan 4.420 nan 0.000 0.277 280 P C 0.065 177.324 177.300 -0.068 0.000 1.240 280 P CA -0.138 62.966 63.100 0.006 0.000 0.798 280 P CB 1.028 32.774 31.700 0.077 0.000 0.979 281 H N 0.157 119.176 119.070 -0.085 0.000 2.353 281 H HA -0.035 4.521 4.556 0.000 0.000 0.300 281 H C 0.127 175.116 175.328 -0.564 0.000 1.090 281 H CA 2.016 57.858 56.048 -0.344 0.000 1.327 281 H CB -0.324 29.174 29.762 -0.441 0.000 1.383 281 H HN 0.423 nan 8.280 nan 0.000 0.508 282 Y N -1.560 118.851 120.300 0.184 0.000 2.581 282 Y HA 0.325 4.875 4.550 0.000 0.000 0.345 282 Y C -0.821 175.185 175.900 0.177 0.000 1.036 282 Y CA -1.832 56.340 58.100 0.119 0.000 1.042 282 Y CB 1.368 39.850 38.460 0.037 0.000 1.289 282 Y HN 0.000 nan 8.280 nan 0.000 0.471 283 Y N -0.509 119.918 120.300 0.212 0.000 2.605 283 Y HA 0.899 5.449 4.550 0.000 0.000 0.343 283 Y C -1.436 174.530 175.900 0.110 0.000 1.036 283 Y CA -1.759 56.420 58.100 0.132 0.000 1.065 283 Y CB 1.337 39.852 38.460 0.091 0.000 1.288 283 Y HN 0.444 nan 8.280 nan 0.000 0.481 284 V N -0.887 119.114 119.914 0.146 0.000 2.925 284 V HA 0.468 4.588 4.120 0.000 0.000 0.311 284 V C 0.583 176.792 176.094 0.192 0.000 1.104 284 V CA -0.601 61.731 62.300 0.053 0.000 0.954 284 V CB 1.782 33.629 31.823 0.040 0.000 1.022 284 V HN 1.116 nan 8.190 nan 0.000 0.427 285 E N 2.286 122.578 120.200 0.154 0.000 2.058 285 E HA -0.087 4.263 4.350 0.000 0.000 0.194 285 E C 0.906 177.578 176.600 0.120 0.000 0.997 285 E CA 1.815 58.309 56.400 0.157 0.000 0.801 285 E CB 0.158 29.927 29.700 0.116 0.000 0.746 285 E HN 1.085 nan 8.360 nan 0.000 0.450 286 S N -1.451 114.308 115.700 0.098 0.000 2.638 286 S HA 0.222 4.692 4.470 0.000 0.000 0.274 286 S C 0.873 175.530 174.600 0.095 0.000 1.157 286 S CA -0.455 57.801 58.200 0.094 0.000 0.826 286 S CB 0.792 64.042 63.200 0.083 0.000 1.139 286 S HN 0.313 nan 8.310 nan 0.000 0.474 287 I N -0.999 119.638 120.570 0.111 0.000 3.176 287 I HA 0.210 4.380 4.170 0.000 0.000 0.275 287 I C 2.007 178.191 176.117 0.111 0.000 1.298 287 I CA 0.899 62.281 61.300 0.137 0.000 1.445 287 I CB -0.719 37.404 38.000 0.205 0.000 1.075 287 I HN 0.662 nan 8.210 nan 0.000 0.482 288 A N 1.678 124.552 122.820 0.089 0.000 2.070 288 A HA -0.190 4.130 4.320 0.000 0.000 0.220 288 A C 1.783 179.399 177.584 0.054 0.000 1.159 288 A CA 1.831 53.910 52.037 0.070 0.000 0.656 288 A CB -0.587 18.449 19.000 0.060 0.000 0.800 288 A HN 0.478 nan 8.150 nan 0.000 0.453 289 D N -0.039 120.390 120.400 0.049 0.000 2.310 289 D HA -0.057 4.583 4.640 0.000 0.000 0.212 289 D C 1.695 178.003 176.300 0.013 0.000 0.965 289 D CA 0.661 54.675 54.000 0.024 0.000 0.879 289 D CB -0.166 40.641 40.800 0.012 0.000 0.921 289 D HN 0.504 nan 8.370 nan 0.000 0.510 290 L N 0.317 121.561 121.223 0.035 0.000 2.240 290 L HA -0.059 4.281 4.340 0.000 0.000 0.211 290 L C 2.275 179.160 176.870 0.024 0.000 1.106 290 L CA 0.771 55.626 54.840 0.024 0.000 0.793 290 L CB -0.426 41.671 42.059 0.063 0.000 0.927 290 L HN -0.042 nan 8.230 nan 0.000 0.446 291 T N 0.076 114.653 114.554 0.039 0.000 2.788 291 T HA -0.190 4.160 4.350 0.000 0.000 0.268 291 T C 1.575 176.287 174.700 0.020 0.000 1.044 291 T CA 1.650 63.774 62.100 0.040 0.000 1.139 291 T CB -0.219 68.675 68.868 0.043 0.000 0.867 291 T HN 0.579 nan 8.240 nan 0.000 0.454 292 E N 1.102 121.307 120.200 0.009 0.000 2.418 292 E HA 0.054 4.404 4.350 0.000 0.000 0.197 292 E C 2.138 178.732 176.600 -0.009 0.000 1.026 292 E CA 0.709 57.110 56.400 0.000 0.000 0.862 292 E CB -0.449 29.250 29.700 -0.003 0.000 0.799 292 E HN 0.466 nan 8.360 nan 0.000 0.518 293 G N 0.851 109.642 108.800 -0.016 0.000 2.744 293 G HA2 0.091 4.051 3.960 0.000 0.000 0.211 293 G HA3 0.091 4.051 3.960 0.000 0.000 0.211 293 G C 0.591 175.478 174.900 -0.021 0.000 1.143 293 G CA -0.039 45.043 45.100 -0.030 0.000 0.788 293 G HN 0.069 nan 8.290 nan 0.000 0.534 294 L N 0.000 121.219 121.223 -0.006 0.000 2.949 294 L HA 0.000 4.340 4.340 0.000 0.000 0.249 294 L CA 0.000 54.840 54.840 0.000 0.000 0.813 294 L CB 0.000 42.068 42.059 0.016 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502