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 2p69_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLARCERLRG AALRDVLGRA QGVLFDCDGV LWNGERAVPG APELLERLAR DATA SEQUENCE AGKAALFVSN NSRRARPELA LRFARLGFGG LRAEQLFSSA LCAARLLRQR DATA SEQUENCE LPGPPXXXXA 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 0.000 174.516 174.600 -0.141 0.000 1.055 0 S CA 0.000 58.060 58.200 -0.233 0.000 1.107 0 S CB 0.000 62.984 63.200 -0.360 0.000 0.593 1 L N 1.183 122.381 121.223 -0.042 0.000 2.599 1 L HA 0.233 4.586 4.340 0.022 0.000 0.230 1 L C 1.059 177.880 176.870 -0.081 0.000 1.141 1 L CA 0.488 55.329 54.840 0.001 0.000 0.877 1 L CB -0.341 41.786 42.059 0.114 0.000 1.009 1 L HN 0.925 nan 8.230 nan 0.000 0.447 2 A N 0.400 123.079 122.820 -0.236 0.000 2.544 2 A HA 0.147 4.480 4.320 0.022 0.000 0.301 2 A C 1.054 178.562 177.584 -0.127 0.000 1.368 2 A CA -0.109 51.694 52.037 -0.392 0.000 1.045 2 A CB -0.080 18.710 19.000 -0.350 0.000 1.129 2 A HN 0.227 nan 8.150 nan 0.000 0.540 3 R N 1.254 121.683 120.500 -0.119 0.000 2.437 3 R HA 0.093 4.447 4.340 0.022 0.000 0.257 3 R C 0.450 176.757 176.300 0.013 0.000 0.927 3 R CA 0.496 56.578 56.100 -0.029 0.000 1.078 3 R CB -0.411 29.879 30.300 -0.017 0.000 1.161 3 R HN 1.108 nan 8.270 nan 0.000 0.529 4 C N 2.801 122.106 119.300 0.008 0.000 4.300 4 C HA -0.159 4.315 4.460 0.022 0.000 0.304 4 C C -0.189 174.976 174.990 0.291 0.000 1.367 4 C CA 0.186 59.289 59.018 0.142 0.000 2.032 4 C CB -2.120 25.678 27.740 0.096 0.000 1.285 4 C HN 0.430 nan 8.230 nan 0.000 0.737 5 E N 0.466 120.781 120.200 0.192 0.000 2.313 5 E HA 0.330 4.694 4.350 0.022 0.000 0.276 5 E C 0.312 176.965 176.600 0.088 0.000 1.031 5 E CA -0.408 56.111 56.400 0.197 0.000 0.857 5 E CB 0.525 30.336 29.700 0.185 0.000 1.040 5 E HN 0.457 nan 8.360 nan 0.000 0.408 6 R N 2.727 123.089 120.500 -0.230 0.000 2.458 6 R HA 0.012 4.365 4.340 0.022 0.000 0.303 6 R C -1.047 175.108 176.300 -0.242 0.000 1.013 6 R CA -0.129 55.560 56.100 -0.685 0.000 1.026 6 R CB -0.072 29.896 30.300 -0.553 0.000 0.948 6 R HN 0.376 nan 8.270 nan 0.000 0.417 7 L N 6.330 127.415 121.223 -0.229 0.000 2.260 7 L HA 0.450 4.804 4.340 0.022 0.000 0.289 7 L C -0.521 176.239 176.870 -0.184 0.000 1.057 7 L CA 0.315 55.027 54.840 -0.212 0.000 0.811 7 L CB 0.149 42.001 42.059 -0.346 0.000 1.184 7 L HN 0.902 nan 8.230 nan 0.000 0.429 8 R N 3.077 123.488 120.500 -0.148 0.000 2.712 8 R HA 0.828 5.181 4.340 0.022 0.000 0.272 8 R C 0.090 176.341 176.300 -0.082 0.000 1.032 8 R CA -0.549 55.489 56.100 -0.103 0.000 0.874 8 R CB 0.348 30.599 30.300 -0.081 0.000 1.256 8 R HN 0.868 nan 8.270 nan 0.000 0.468 9 G N 0.425 109.189 108.800 -0.061 0.000 2.514 9 G HA2 -0.274 3.700 3.960 0.022 0.000 0.265 9 G HA3 -0.274 3.700 3.960 0.022 0.000 0.265 9 G C 0.749 175.620 174.900 -0.049 0.000 1.150 9 G CA 0.785 45.858 45.100 -0.045 0.000 0.959 9 G HN 1.185 nan 8.290 nan 0.000 0.556 10 A N -0.373 122.423 122.820 -0.040 0.000 1.970 10 A HA 0.546 4.879 4.320 0.022 0.000 0.216 10 A C 2.917 180.470 177.584 -0.052 0.000 1.170 10 A CA 2.891 54.905 52.037 -0.038 0.000 0.645 10 A CB -0.899 18.086 19.000 -0.024 0.000 0.816 10 A HN 2.255 nan 8.150 nan 0.000 0.447 11 A N 0.069 122.853 122.820 -0.060 0.000 1.877 11 A HA -0.078 4.256 4.320 0.022 0.000 0.216 11 A C 2.117 179.607 177.584 -0.156 0.000 1.186 11 A CA 1.770 53.755 52.037 -0.086 0.000 0.620 11 A CB -0.750 18.208 19.000 -0.070 0.000 0.822 11 A HN 0.747 nan 8.150 nan 0.000 0.443 12 L N 0.036 121.158 121.223 -0.168 0.000 2.013 12 L HA -0.209 4.145 4.340 0.022 0.000 0.212 12 L C 2.463 179.255 176.870 -0.130 0.000 1.073 12 L CA 2.245 56.974 54.840 -0.185 0.000 0.753 12 L CB -0.594 41.380 42.059 -0.142 0.000 0.890 12 L HN 0.371 nan 8.230 nan 0.000 0.432 13 R N -0.470 119.978 120.500 -0.088 0.000 2.096 13 R HA -0.148 4.205 4.340 0.022 0.000 0.235 13 R C 2.026 178.288 176.300 -0.063 0.000 1.127 13 R CA 1.497 57.560 56.100 -0.062 0.000 0.968 13 R CB -0.613 29.661 30.300 -0.043 0.000 0.861 13 R HN 0.534 nan 8.270 nan 0.000 0.440 14 D N 0.220 120.579 120.400 -0.068 0.000 2.078 14 D HA -0.124 4.530 4.640 0.022 0.000 0.193 14 D C 2.059 178.316 176.300 -0.072 0.000 0.990 14 D CA 1.227 55.192 54.000 -0.058 0.000 0.827 14 D CB -0.181 40.591 40.800 -0.047 0.000 0.975 14 D HN -0.024 nan 8.370 nan 0.000 0.451 15 V N 1.527 121.373 119.914 -0.114 0.000 2.252 15 V HA -0.240 3.893 4.120 0.022 0.000 0.249 15 V C 2.736 178.765 176.094 -0.109 0.000 1.056 15 V CA 1.316 63.535 62.300 -0.135 0.000 1.022 15 V CB -0.498 31.158 31.823 -0.279 0.000 0.641 15 V HN 0.199 nan 8.190 nan 0.000 0.445 16 L N -0.054 121.104 121.223 -0.108 0.000 2.093 16 L HA -0.069 4.284 4.340 0.022 0.000 0.208 16 L C 2.572 179.410 176.870 -0.054 0.000 1.085 16 L CA 1.502 56.296 54.840 -0.077 0.000 0.755 16 L CB -0.991 41.031 42.059 -0.062 0.000 0.904 16 L HN 0.494 nan 8.230 nan 0.000 0.435 17 G N -0.127 108.643 108.800 -0.050 0.000 2.459 17 G HA2 -0.270 3.703 3.960 0.022 0.000 0.217 17 G HA3 -0.270 3.703 3.960 0.022 0.000 0.217 17 G C 1.699 176.578 174.900 -0.035 0.000 1.183 17 G CA 0.586 45.665 45.100 -0.036 0.000 0.776 17 G HN 0.285 nan 8.290 nan 0.000 0.552 18 R N 0.712 121.188 120.500 -0.041 0.000 2.115 18 R HA 0.265 4.618 4.340 0.022 0.000 0.226 18 R C 1.660 177.934 176.300 -0.043 0.000 1.100 18 R CA 0.356 56.434 56.100 -0.037 0.000 0.980 18 R CB -0.293 29.985 30.300 -0.036 0.000 0.875 18 R HN 0.329 nan 8.270 nan 0.000 0.445 19 A N 1.502 124.290 122.820 -0.054 0.000 2.566 19 A HA -0.096 4.238 4.320 0.022 0.000 0.245 19 A C 0.577 178.130 177.584 -0.051 0.000 1.056 19 A CA 0.205 52.204 52.037 -0.064 0.000 0.757 19 A CB 0.265 19.216 19.000 -0.082 0.000 0.979 19 A HN 0.383 nan 8.150 nan 0.000 0.508 20 Q N 1.491 121.261 119.800 -0.050 0.000 2.398 20 Q HA 0.246 4.599 4.340 0.022 0.000 0.204 20 Q C 0.871 176.842 176.000 -0.047 0.000 0.932 20 Q CA 0.721 56.502 55.803 -0.038 0.000 0.916 20 Q CB 0.421 29.142 28.738 -0.028 0.000 1.024 20 Q HN 0.925 nan 8.270 nan 0.000 0.504 21 G N -0.642 108.113 108.800 -0.074 0.000 2.677 21 G HA2 0.510 4.484 3.960 0.022 0.000 0.291 21 G HA3 0.510 4.484 3.960 0.022 0.000 0.291 21 G C -1.779 173.025 174.900 -0.160 0.000 1.435 21 G CA -0.506 44.532 45.100 -0.104 0.000 0.826 21 G HN -0.083 nan 8.290 nan 0.000 0.491 22 V N 0.526 120.306 119.914 -0.223 0.000 2.577 22 V HA 0.528 4.662 4.120 0.022 0.000 0.303 22 V C -0.802 174.987 176.094 -0.509 0.000 1.042 22 V CA -0.712 61.340 62.300 -0.412 0.000 0.872 22 V CB 1.611 33.101 31.823 -0.554 0.000 0.998 22 V HN 0.653 nan 8.190 nan 0.000 0.423 23 L N 5.132 126.070 121.223 -0.474 0.000 2.264 23 L HA 0.610 4.964 4.340 0.022 0.000 0.289 23 L C -0.899 175.725 176.870 -0.411 0.000 1.044 23 L CA 0.293 54.933 54.840 -0.333 0.000 0.807 23 L CB 0.803 42.794 42.059 -0.113 0.000 1.192 23 L HN 0.464 nan 8.230 nan 0.000 0.425 24 F N 2.439 122.293 119.950 -0.159 0.000 2.426 24 F HA 0.298 4.838 4.527 0.021 0.000 0.348 24 F C 0.502 176.323 175.800 0.034 0.000 1.124 24 F CA -0.972 57.005 58.000 -0.039 0.000 1.008 24 F CB 1.215 40.236 39.000 0.035 0.000 1.139 24 F HN 0.451 nan 8.300 nan 0.000 0.452 25 D N 1.671 122.166 120.400 0.159 0.000 2.362 25 D HA 0.066 4.720 4.640 0.022 0.000 0.238 25 D C 0.345 176.639 176.300 -0.010 0.000 1.212 25 D CA -0.021 54.019 54.000 0.067 0.000 0.902 25 D CB 1.138 41.949 40.800 0.017 0.000 1.180 25 D HN 0.549 nan 8.370 nan 0.000 0.445 26 C N 0.484 119.687 119.300 -0.161 0.000 2.654 26 C HA 0.208 4.681 4.460 0.022 0.000 0.288 26 C C 0.606 175.092 174.990 -0.839 0.000 1.578 26 C CA 0.018 58.693 59.018 -0.572 0.000 1.941 26 C CB -0.873 26.591 27.740 -0.459 0.000 1.856 26 C HN 0.783 nan 8.230 nan 0.000 0.706 27 D N -0.459 119.680 120.400 -0.435 0.000 2.389 27 D HA 0.418 5.071 4.640 0.022 0.000 0.247 27 D C 1.100 177.302 176.300 -0.163 0.000 1.128 27 D CA 1.581 55.425 54.000 -0.260 0.000 0.884 27 D CB 0.455 41.278 40.800 0.037 0.000 1.194 27 D HN 0.669 nan 8.370 nan 0.000 0.441 28 G N 1.526 110.268 108.800 -0.097 0.000 2.184 28 G HA2 -0.262 3.711 3.960 0.022 0.000 0.264 28 G HA3 -0.262 3.711 3.960 0.022 0.000 0.264 28 G C 0.737 175.602 174.900 -0.057 0.000 0.975 28 G CA 0.473 45.557 45.100 -0.028 0.000 0.642 28 G HN 0.502 nan 8.290 nan 0.000 0.536 29 V N -0.472 119.338 119.914 -0.172 0.000 3.278 29 V HA 0.327 4.461 4.120 0.022 0.000 0.215 29 V C 2.366 178.349 176.094 -0.185 0.000 1.287 29 V CA 1.076 63.302 62.300 -0.124 0.000 1.302 29 V CB -0.250 31.516 31.823 -0.094 0.000 1.228 29 V HN 0.192 nan 8.190 nan 0.000 0.523 30 L N -0.558 120.373 121.223 -0.488 0.000 2.307 30 L HA 0.134 4.487 4.340 0.022 0.000 0.211 30 L C 0.594 177.416 176.870 -0.079 0.000 1.099 30 L CA 0.833 55.378 54.840 -0.490 0.000 0.816 30 L CB 0.098 41.392 42.059 -1.275 0.000 0.952 30 L HN 0.662 nan 8.230 nan 0.000 0.455 31 W N -2.117 119.158 121.300 -0.042 0.000 2.989 31 W HA 0.412 5.084 4.660 0.021 0.000 0.344 31 W C -1.581 174.926 176.519 -0.020 0.000 1.233 31 W CA -1.238 56.098 57.345 -0.014 0.000 1.187 31 W CB 0.274 29.703 29.460 -0.051 0.000 1.443 31 W HN -0.324 nan 8.180 nan 0.000 0.573 32 N N 1.551 120.454 118.700 0.338 0.000 2.540 32 N HA 0.457 5.211 4.740 0.022 0.000 0.275 32 N C 0.464 176.082 175.510 0.182 0.000 1.053 32 N CA 0.364 53.557 53.050 0.238 0.000 0.876 32 N CB 1.612 40.183 38.487 0.141 0.000 1.284 32 N HN 1.148 nan 8.380 nan 0.000 0.518 33 G N 2.796 111.694 108.800 0.164 0.000 2.565 33 G HA2 -0.338 3.635 3.960 0.022 0.000 0.295 33 G HA3 -0.338 3.635 3.960 0.022 0.000 0.295 33 G C 0.396 175.235 174.900 -0.103 0.000 1.165 33 G CA 0.113 45.220 45.100 0.013 0.000 0.977 33 G HN 0.496 nan 8.290 nan 0.000 0.546 34 E N 1.406 121.559 120.200 -0.077 0.000 2.465 34 E HA 0.162 4.525 4.350 0.022 0.000 0.191 34 E C 1.338 177.898 176.600 -0.066 0.000 1.053 34 E CA 0.130 56.458 56.400 -0.119 0.000 0.869 34 E CB 0.336 29.981 29.700 -0.092 0.000 0.977 34 E HN 0.501 nan 8.360 nan 0.000 0.483 35 R N 0.708 121.211 120.500 0.005 0.000 2.393 35 R HA 0.540 4.893 4.340 0.022 0.000 0.315 35 R C -0.629 175.754 176.300 0.137 0.000 0.952 35 R CA -0.420 55.710 56.100 0.050 0.000 0.842 35 R CB 1.114 31.443 30.300 0.048 0.000 1.163 35 R HN -0.050 nan 8.270 nan 0.000 0.450 36 A N 3.660 126.563 122.820 0.138 0.000 2.445 36 A HA 0.217 4.550 4.320 0.022 0.000 0.242 36 A C -0.051 177.636 177.584 0.172 0.000 1.075 36 A CA -0.403 51.775 52.037 0.235 0.000 0.777 36 A CB 0.724 19.804 19.000 0.134 0.000 1.013 36 A HN 0.552 nan 8.150 nan 0.000 0.493 37 V N 4.774 124.812 119.914 0.207 0.000 2.479 37 V HA 0.132 4.265 4.120 0.022 0.000 0.281 37 V C -1.949 174.201 176.094 0.094 0.000 1.031 37 V CA -0.795 61.583 62.300 0.130 0.000 1.038 37 V CB 0.654 32.545 31.823 0.114 0.000 0.981 37 V HN 0.754 nan 8.190 nan 0.000 0.478 38 P HA 0.203 nan 4.420 nan 0.000 0.263 38 P C 0.952 178.272 177.300 0.032 0.000 1.195 38 P CA 1.306 64.425 63.100 0.032 0.000 0.762 38 P CB 0.536 32.252 31.700 0.027 0.000 0.799 39 G N 2.811 111.617 108.800 0.011 0.000 2.225 39 G HA2 -0.343 3.631 3.960 0.022 0.000 0.254 39 G HA3 -0.343 3.631 3.960 0.022 0.000 0.254 39 G C 1.188 176.110 174.900 0.037 0.000 0.988 39 G CA 0.450 45.560 45.100 0.017 0.000 0.625 39 G HN 0.649 nan 8.290 nan 0.000 0.527 40 A N 1.299 124.160 122.820 0.067 0.000 1.877 40 A HA 0.258 4.591 4.320 0.022 0.000 0.216 40 A C 0.613 178.295 177.584 0.165 0.000 1.186 40 A CA 2.543 54.675 52.037 0.159 0.000 0.620 40 A CB -1.123 18.059 19.000 0.303 0.000 0.822 40 A HN 0.451 nan 8.150 nan 0.000 0.443 41 P HA -0.150 nan 4.420 nan 0.000 0.216 41 P C 0.925 178.190 177.300 -0.059 0.000 1.153 41 P CA 1.593 64.504 63.100 -0.314 0.000 0.858 41 P CB -0.064 31.306 31.700 -0.549 0.000 0.789 42 E N -0.715 119.461 120.200 -0.041 0.000 2.077 42 E HA -0.153 4.210 4.350 0.022 0.000 0.193 42 E C 1.854 178.478 176.600 0.039 0.000 0.989 42 E CA 0.658 57.057 56.400 -0.001 0.000 0.800 42 E CB -1.364 28.334 29.700 -0.004 0.000 0.746 42 E HN 0.114 nan 8.360 nan 0.000 0.452 43 L N 0.214 121.472 121.223 0.059 0.000 2.013 43 L HA -0.179 4.174 4.340 0.022 0.000 0.212 43 L C 1.889 178.823 176.870 0.107 0.000 1.073 43 L CA 1.705 56.597 54.840 0.086 0.000 0.753 43 L CB -0.462 41.658 42.059 0.101 0.000 0.890 43 L HN 0.150 nan 8.230 nan 0.000 0.432 44 L N -0.715 120.580 121.223 0.120 0.000 2.109 44 L HA -0.158 4.195 4.340 0.022 0.000 0.207 44 L C 2.500 179.455 176.870 0.141 0.000 1.086 44 L CA 1.334 56.270 54.840 0.160 0.000 0.760 44 L CB -0.527 41.685 42.059 0.256 0.000 0.910 44 L HN 0.313 nan 8.230 nan 0.000 0.437 45 E N -0.397 119.865 120.200 0.103 0.000 2.058 45 E HA -0.224 4.140 4.350 0.022 0.000 0.194 45 E C 2.308 178.949 176.600 0.068 0.000 0.997 45 E CA 1.021 57.466 56.400 0.074 0.000 0.801 45 E CB -0.017 29.707 29.700 0.041 0.000 0.746 45 E HN 0.318 nan 8.360 nan 0.000 0.450 46 R N 0.297 120.836 120.500 0.065 0.000 2.115 46 R HA -0.020 4.333 4.340 0.022 0.000 0.226 46 R C 2.454 178.793 176.300 0.065 0.000 1.100 46 R CA 0.537 56.671 56.100 0.056 0.000 0.980 46 R CB -0.451 29.878 30.300 0.048 0.000 0.875 46 R HN 0.260 nan 8.270 nan 0.000 0.445 47 L N 0.431 121.708 121.223 0.091 0.000 2.017 47 L HA -0.174 4.179 4.340 0.022 0.000 0.208 47 L C 2.692 179.609 176.870 0.078 0.000 1.073 47 L CA 1.514 56.411 54.840 0.096 0.000 0.745 47 L CB -0.695 41.455 42.059 0.151 0.000 0.894 47 L HN 0.149 nan 8.230 nan 0.000 0.432 48 A N -0.015 122.858 122.820 0.087 0.000 1.865 48 A HA -0.251 4.082 4.320 0.022 0.000 0.217 48 A C 2.367 179.984 177.584 0.055 0.000 1.191 48 A CA 1.795 53.877 52.037 0.075 0.000 0.623 48 A CB -0.616 18.435 19.000 0.085 0.000 0.826 48 A HN 0.305 nan 8.150 nan 0.000 0.444 49 R N -0.757 119.774 120.500 0.050 0.000 2.127 49 R HA -0.112 4.242 4.340 0.022 0.000 0.238 49 R C 1.977 178.295 176.300 0.031 0.000 1.134 49 R CA 1.130 57.253 56.100 0.037 0.000 0.975 49 R CB -0.369 29.951 30.300 0.033 0.000 0.865 49 R HN 0.504 nan 8.270 nan 0.000 0.447 50 A N -0.108 122.732 122.820 0.033 0.000 2.259 50 A HA 0.203 4.536 4.320 0.022 0.000 0.208 50 A C 1.220 178.817 177.584 0.022 0.000 1.201 50 A CA 0.644 52.696 52.037 0.024 0.000 0.824 50 A CB -0.191 18.823 19.000 0.023 0.000 0.838 50 A HN 0.448 nan 8.150 nan 0.000 0.485 51 G N -0.473 108.343 108.800 0.027 0.000 2.179 51 G HA2 -0.290 3.683 3.960 0.022 0.000 0.257 51 G HA3 -0.290 3.683 3.960 0.022 0.000 0.257 51 G C 0.123 175.035 174.900 0.021 0.000 1.010 51 G CA 0.791 45.906 45.100 0.025 0.000 0.736 51 G HN 0.590 nan 8.290 nan 0.000 0.513 52 K N 0.447 120.861 120.400 0.024 0.000 2.183 52 K HA 0.672 5.006 4.320 0.022 0.000 0.274 52 K C 0.766 177.373 176.600 0.013 0.000 1.009 52 K CA 0.125 56.420 56.287 0.012 0.000 0.888 52 K CB 1.358 33.863 32.500 0.009 0.000 1.078 52 K HN 0.503 nan 8.250 nan 0.000 0.459 53 A N 2.172 124.983 122.820 -0.014 0.000 2.488 53 A HA 0.470 4.803 4.320 0.022 0.000 0.249 53 A C -0.368 177.166 177.584 -0.084 0.000 1.083 53 A CA -0.166 51.846 52.037 -0.042 0.000 0.768 53 A CB 0.195 19.157 19.000 -0.065 0.000 1.017 53 A HN 0.708 nan 8.150 nan 0.000 0.496 54 A N 3.030 125.790 122.820 -0.099 0.000 2.330 54 A HA 0.706 5.040 4.320 0.022 0.000 0.313 54 A C -0.531 176.775 177.584 -0.463 0.000 1.124 54 A CA -0.414 51.509 52.037 -0.191 0.000 0.774 54 A CB 0.628 19.624 19.000 -0.006 0.000 1.198 54 A HN 0.819 nan 8.150 nan 0.000 0.465 55 L N 1.156 122.002 121.223 -0.629 0.000 2.333 55 L HA 0.745 5.099 4.340 0.022 0.000 0.263 55 L C -1.367 175.035 176.870 -0.780 0.000 1.014 55 L CA -0.633 53.847 54.840 -0.600 0.000 0.820 55 L CB 2.248 44.090 42.059 -0.363 0.000 1.352 55 L HN 0.690 nan 8.230 nan 0.000 0.421 56 F N 0.546 120.583 119.950 0.145 0.000 2.547 56 F HA 0.596 5.136 4.527 0.021 0.000 0.316 56 F C -0.454 175.473 175.800 0.212 0.000 1.121 56 F CA -0.912 57.194 58.000 0.177 0.000 0.911 56 F CB 2.011 41.092 39.000 0.135 0.000 1.179 56 F HN -0.123 nan 8.300 nan 0.000 0.443 57 V N 2.003 122.099 119.914 0.303 0.000 2.409 57 V HA 0.595 4.728 4.120 0.022 0.000 0.290 57 V C -0.538 175.626 176.094 0.116 0.000 1.017 57 V CA -0.527 61.886 62.300 0.189 0.000 0.841 57 V CB 1.466 33.321 31.823 0.054 0.000 1.003 57 V HN 0.782 nan 8.190 nan 0.000 0.426 58 S N 2.990 118.764 115.700 0.123 0.000 2.513 58 S HA 0.485 4.968 4.470 0.022 0.000 0.299 58 S C 0.579 175.197 174.600 0.029 0.000 1.087 58 S CA -0.639 57.601 58.200 0.068 0.000 1.012 58 S CB 1.585 64.857 63.200 0.119 0.000 1.044 58 S HN 0.684 nan 8.310 nan 0.000 0.485 59 N N 2.578 121.272 118.700 -0.010 0.000 2.467 59 N HA 0.068 4.821 4.740 0.022 0.000 0.184 59 N C 0.041 175.548 175.510 -0.006 0.000 1.106 59 N CA 0.133 53.179 53.050 -0.007 0.000 0.892 59 N CB -0.291 38.191 38.487 -0.009 0.000 0.969 59 N HN 0.542 nan 8.380 nan 0.000 0.454 60 N N 1.055 119.737 118.700 -0.030 0.000 2.411 60 N HA -0.059 4.695 4.740 0.022 0.000 0.265 60 N C 0.476 175.978 175.510 -0.012 0.000 1.266 60 N CA 0.325 53.332 53.050 -0.070 0.000 0.889 60 N CB 0.479 38.926 38.487 -0.066 0.000 1.069 60 N HN 0.121 nan 8.380 nan 0.000 0.476 61 S N 3.108 118.804 115.700 -0.007 0.000 2.572 61 S HA 0.214 4.697 4.470 0.022 0.000 0.228 61 S C 1.139 175.762 174.600 0.038 0.000 0.963 61 S CA -0.350 57.872 58.200 0.038 0.000 0.939 61 S CB 0.272 63.515 63.200 0.072 0.000 0.804 61 S HN 0.565 nan 8.310 nan 0.000 0.480 62 R N 0.846 121.344 120.500 -0.004 0.000 2.210 62 R HA 0.266 4.620 4.340 0.022 0.000 0.203 62 R C 0.287 176.594 176.300 0.012 0.000 1.010 62 R CA 0.368 56.473 56.100 0.009 0.000 1.008 62 R CB 0.177 30.444 30.300 -0.054 0.000 0.923 62 R HN 0.304 nan 8.270 nan 0.000 0.469 63 R N 0.695 121.200 120.500 0.008 0.000 2.445 63 R HA 0.443 4.797 4.340 0.022 0.000 0.308 63 R C -0.663 175.652 176.300 0.024 0.000 0.961 63 R CA -0.468 55.639 56.100 0.012 0.000 0.862 63 R CB 1.945 32.250 30.300 0.008 0.000 1.144 63 R HN 0.031 nan 8.270 nan 0.000 0.447 64 A N 1.933 124.765 122.820 0.020 0.000 2.346 64 A HA 0.099 4.433 4.320 0.022 0.000 0.252 64 A C 1.292 178.885 177.584 0.014 0.000 1.089 64 A CA -0.183 51.865 52.037 0.019 0.000 0.797 64 A CB 0.406 19.415 19.000 0.015 0.000 1.047 64 A HN 0.954 nan 8.150 nan 0.000 0.494 65 R N 0.183 120.686 120.500 0.005 0.000 2.103 65 R HA -0.112 4.241 4.340 0.022 0.000 0.242 65 R C -1.041 175.253 176.300 -0.010 0.000 1.142 65 R CA 2.371 58.464 56.100 -0.011 0.000 0.960 65 R CB -1.237 29.039 30.300 -0.040 0.000 0.858 65 R HN 0.607 nan 8.270 nan 0.000 0.439 66 P HA -0.115 nan 4.420 nan 0.000 0.216 66 P C 0.446 177.747 177.300 0.002 0.000 1.150 66 P CA 1.350 64.446 63.100 -0.007 0.000 0.837 66 P CB 0.088 31.785 31.700 -0.006 0.000 0.786 67 E N -0.967 119.235 120.200 0.005 0.000 2.107 67 E HA -0.103 4.260 4.350 0.022 0.000 0.191 67 E C 1.798 178.408 176.600 0.016 0.000 0.982 67 E CA 0.487 56.888 56.400 0.003 0.000 0.809 67 E CB -1.193 28.506 29.700 -0.003 0.000 0.756 67 E HN 0.095 nan 8.360 nan 0.000 0.459 68 L N 0.734 121.981 121.223 0.041 0.000 2.012 68 L HA -0.121 4.232 4.340 0.022 0.000 0.210 68 L C 2.070 179.045 176.870 0.174 0.000 1.073 68 L CA 2.152 57.059 54.840 0.110 0.000 0.748 68 L CB -0.962 41.168 42.059 0.118 0.000 0.891 68 L HN 0.119 nan 8.230 nan 0.000 0.431 69 A N -0.544 122.317 122.820 0.067 0.000 1.948 69 A HA -0.218 4.115 4.320 0.022 0.000 0.220 69 A C 2.274 179.913 177.584 0.092 0.000 1.177 69 A CA 2.229 54.287 52.037 0.035 0.000 0.636 69 A CB -0.987 17.997 19.000 -0.026 0.000 0.815 69 A HN 0.545 nan 8.150 nan 0.000 0.449 70 L N -1.155 120.100 121.223 0.054 0.000 2.156 70 L HA -0.134 4.219 4.340 0.022 0.000 0.208 70 L C 2.723 179.598 176.870 0.008 0.000 1.095 70 L CA 1.489 56.345 54.840 0.027 0.000 0.770 70 L CB -0.439 41.618 42.059 -0.003 0.000 0.914 70 L HN 0.562 nan 8.230 nan 0.000 0.439 71 R N 0.228 120.719 120.500 -0.016 0.000 2.081 71 R HA -0.183 4.171 4.340 0.022 0.000 0.235 71 R C 2.212 178.393 176.300 -0.199 0.000 1.131 71 R CA 1.532 57.521 56.100 -0.185 0.000 0.960 71 R CB -0.476 29.641 30.300 -0.306 0.000 0.856 71 R HN 0.081 nan 8.270 nan 0.000 0.436 72 F N 1.122 121.003 119.950 -0.115 0.000 2.026 72 F HA -0.185 4.355 4.527 0.022 0.000 0.296 72 F C 2.756 178.641 175.800 0.143 0.000 1.133 72 F CA 1.860 59.886 58.000 0.044 0.000 1.188 72 F CB -0.733 38.249 39.000 -0.031 0.000 0.968 72 F HN 0.223 nan 8.300 nan 0.000 0.476 73 A N 0.018 122.999 122.820 0.268 0.000 1.917 73 A HA -0.298 4.036 4.320 0.022 0.000 0.219 73 A C 2.196 179.822 177.584 0.070 0.000 1.182 73 A CA 2.171 54.298 52.037 0.150 0.000 0.633 73 A CB -1.007 18.044 19.000 0.084 0.000 0.819 73 A HN 0.433 nan 8.150 nan 0.000 0.448 74 R N -0.531 119.983 120.500 0.022 0.000 2.152 74 R HA 0.036 4.390 4.340 0.022 0.000 0.232 74 R C 1.236 177.503 176.300 -0.055 0.000 1.117 74 R CA 1.279 57.357 56.100 -0.036 0.000 0.981 74 R CB -0.276 29.977 30.300 -0.077 0.000 0.870 74 R HN 0.501 nan 8.270 nan 0.000 0.451 75 L N -0.599 120.609 121.223 -0.025 0.000 2.607 75 L HA 0.296 4.650 4.340 0.022 0.000 0.228 75 L C 0.818 177.632 176.870 -0.094 0.000 1.123 75 L CA 0.473 55.306 54.840 -0.012 0.000 0.890 75 L CB 0.906 42.973 42.059 0.014 0.000 1.103 75 L HN 0.628 nan 8.230 nan 0.000 0.468 76 G N -0.538 108.182 108.800 -0.133 0.000 2.192 76 G HA2 -0.243 3.731 3.960 0.022 0.000 0.193 76 G HA3 -0.243 3.731 3.960 0.022 0.000 0.193 76 G C 0.003 174.654 174.900 -0.415 0.000 0.999 76 G CA -0.686 44.221 45.100 -0.321 0.000 0.659 76 G HN 0.153 nan 8.290 nan 0.000 0.503 77 F N 2.581 122.571 119.950 0.067 0.000 2.384 77 F HA 0.577 5.118 4.527 0.024 0.000 0.359 77 F C 1.302 177.153 175.800 0.085 0.000 1.143 77 F CA -0.223 57.837 58.000 0.101 0.000 1.216 77 F CB 0.880 39.992 39.000 0.187 0.000 1.512 77 F HN 0.226 nan 8.300 nan 0.000 0.573 78 G N 0.134 109.014 108.800 0.133 0.000 2.504 78 G HA2 0.436 4.409 3.960 0.022 0.000 0.288 78 G HA3 0.436 4.409 3.960 0.022 0.000 0.288 78 G C 0.803 175.760 174.900 0.095 0.000 1.182 78 G CA -0.229 44.924 45.100 0.089 0.000 0.894 78 G HN 1.019 nan 8.290 nan 0.000 0.521 79 G N -0.995 107.845 108.800 0.067 0.000 2.198 79 G HA2 -0.234 3.739 3.960 0.022 0.000 0.260 79 G HA3 -0.234 3.739 3.960 0.022 0.000 0.260 79 G C 0.277 175.218 174.900 0.069 0.000 1.025 79 G CA 0.490 45.626 45.100 0.060 0.000 0.769 79 G HN 0.639 nan 8.290 nan 0.000 0.507 80 L N -0.419 120.839 121.223 0.059 0.000 2.357 80 L HA 0.544 4.897 4.340 0.022 0.000 0.273 80 L C 1.178 178.053 176.870 0.008 0.000 1.080 80 L CA -0.870 53.992 54.840 0.038 0.000 0.803 80 L CB 1.009 43.038 42.059 -0.049 0.000 1.174 80 L HN 0.093 nan 8.230 nan 0.000 0.443 81 R N 1.222 121.738 120.500 0.026 0.000 2.297 81 R HA 0.327 4.680 4.340 0.022 0.000 0.308 81 R C 0.848 177.134 176.300 -0.024 0.000 1.029 81 R CA -0.238 55.872 56.100 0.016 0.000 0.929 81 R CB 1.549 31.883 30.300 0.058 0.000 1.046 81 R HN 0.835 nan 8.270 nan 0.000 0.461 82 A N 3.359 126.148 122.820 -0.052 0.000 2.084 82 A HA -0.241 4.093 4.320 0.022 0.000 0.221 82 A C 1.742 179.253 177.584 -0.121 0.000 1.161 82 A CA 1.864 53.841 52.037 -0.099 0.000 0.653 82 A CB -0.476 18.478 19.000 -0.076 0.000 0.802 82 A HN 0.928 nan 8.150 nan 0.000 0.457 83 E N -0.294 119.879 120.200 -0.046 0.000 2.333 83 E HA -0.229 4.134 4.350 0.022 0.000 0.198 83 E C 1.520 178.148 176.600 0.048 0.000 1.007 83 E CA 1.174 57.572 56.400 -0.004 0.000 0.845 83 E CB -0.352 29.409 29.700 0.101 0.000 0.766 83 E HN 0.791 nan 8.360 nan 0.000 0.507 84 Q N 0.495 120.312 119.800 0.028 0.000 2.451 84 Q HA 0.178 4.532 4.340 0.022 0.000 0.206 84 Q C 0.043 176.058 176.000 0.024 0.000 0.947 84 Q CA 0.217 56.052 55.803 0.054 0.000 0.937 84 Q CB 0.262 29.087 28.738 0.145 0.000 1.025 84 Q HN 0.335 nan 8.270 nan 0.000 0.511 85 L N 0.855 121.927 121.223 -0.251 0.000 2.280 85 L HA 0.457 4.811 4.340 0.022 0.000 0.287 85 L C -0.904 175.725 176.870 -0.403 0.000 1.023 85 L CA -0.570 54.153 54.840 -0.195 0.000 0.819 85 L CB 0.697 42.603 42.059 -0.255 0.000 1.212 85 L HN -0.070 nan 8.230 nan 0.000 0.420 86 F N 1.421 121.435 119.950 0.107 0.000 2.493 86 F HA 0.533 5.073 4.527 0.021 0.000 0.329 86 F C 0.448 176.301 175.800 0.088 0.000 1.126 86 F CA -0.463 57.590 58.000 0.087 0.000 0.937 86 F CB 2.275 41.316 39.000 0.068 0.000 1.146 86 F HN 0.461 nan 8.300 nan 0.000 0.442 87 S N -0.020 115.807 115.700 0.212 0.000 2.671 87 S HA 0.411 4.895 4.470 0.022 0.000 0.299 87 S C 0.757 175.441 174.600 0.140 0.000 1.116 87 S CA -0.063 58.227 58.200 0.150 0.000 0.912 87 S CB 1.461 64.725 63.200 0.107 0.000 1.130 87 S HN 0.605 nan 8.310 nan 0.000 0.501 88 S N 0.635 116.394 115.700 0.098 0.000 2.423 88 S HA -0.027 4.456 4.470 0.022 0.000 0.231 88 S C 1.901 176.558 174.600 0.096 0.000 1.014 88 S CA 0.731 58.987 58.200 0.095 0.000 0.965 88 S CB -1.106 62.132 63.200 0.063 0.000 0.785 88 S HN 1.135 nan 8.310 nan 0.000 0.495 89 A N 2.337 125.207 122.820 0.083 0.000 1.841 89 A HA 0.094 4.427 4.320 0.022 0.000 0.214 89 A C 2.213 179.849 177.584 0.086 0.000 1.195 89 A CA 1.518 53.599 52.037 0.073 0.000 0.611 89 A CB -1.130 17.905 19.000 0.058 0.000 0.835 89 A HN 0.511 nan 8.150 nan 0.000 0.443 90 L N 0.131 121.411 121.223 0.095 0.000 1.990 90 L HA -0.239 4.114 4.340 0.022 0.000 0.213 90 L C 2.468 179.433 176.870 0.158 0.000 1.072 90 L CA 2.530 57.435 54.840 0.108 0.000 0.755 90 L CB -0.857 41.261 42.059 0.099 0.000 0.889 90 L HN 0.504 nan 8.230 nan 0.000 0.432 91 C N -0.779 118.646 119.300 0.208 0.000 2.446 91 C HA 0.047 4.520 4.460 0.022 0.000 0.279 91 C C 2.950 178.094 174.990 0.256 0.000 1.366 91 C CA 0.325 59.521 59.018 0.297 0.000 1.763 91 C CB -1.702 26.246 27.740 0.347 0.000 1.929 91 C HN 0.711 nan 8.230 nan 0.000 0.509 92 A N 0.865 123.771 122.820 0.143 0.000 1.930 92 A HA 0.108 4.442 4.320 0.022 0.000 0.217 92 A C 2.376 179.992 177.584 0.053 0.000 1.175 92 A CA 1.888 53.961 52.037 0.061 0.000 0.627 92 A CB -0.792 18.235 19.000 0.046 0.000 0.815 92 A HN 0.536 nan 8.150 nan 0.000 0.443 93 A N -0.106 122.760 122.820 0.075 0.000 1.877 93 A HA -0.171 4.163 4.320 0.022 0.000 0.216 93 A C 2.254 179.883 177.584 0.074 0.000 1.186 93 A CA 1.656 53.730 52.037 0.062 0.000 0.620 93 A CB -0.455 18.581 19.000 0.061 0.000 0.822 93 A HN 0.534 nan 8.150 nan 0.000 0.443 94 R N -1.027 119.546 120.500 0.121 0.000 2.081 94 R HA -0.042 4.311 4.340 0.022 0.000 0.235 94 R C 2.222 178.611 176.300 0.148 0.000 1.131 94 R CA 1.397 57.587 56.100 0.150 0.000 0.960 94 R CB -0.529 29.899 30.300 0.212 0.000 0.856 94 R HN 0.572 nan 8.270 nan 0.000 0.436 95 L N 0.894 122.188 121.223 0.119 0.000 2.042 95 L HA -0.200 4.153 4.340 0.022 0.000 0.210 95 L C 1.949 178.787 176.870 -0.053 0.000 1.076 95 L CA 1.484 56.274 54.840 -0.084 0.000 0.749 95 L CB -0.119 41.647 42.059 -0.489 0.000 0.893 95 L HN 0.183 nan 8.230 nan 0.000 0.432 96 L N -0.944 120.266 121.223 -0.022 0.000 2.056 96 L HA -0.152 4.201 4.340 0.022 0.000 0.207 96 L C 2.832 179.708 176.870 0.009 0.000 1.078 96 L CA 0.753 55.587 54.840 -0.011 0.000 0.749 96 L CB -0.612 41.446 42.059 -0.001 0.000 0.901 96 L HN 0.186 nan 8.230 nan 0.000 0.433 97 R N 0.237 120.754 120.500 0.027 0.000 2.117 97 R HA -0.201 4.152 4.340 0.022 0.000 0.243 97 R C 2.158 178.478 176.300 0.034 0.000 1.143 97 R CA 1.521 57.640 56.100 0.032 0.000 0.968 97 R CB -0.563 29.763 30.300 0.043 0.000 0.863 97 R HN 0.554 nan 8.270 nan 0.000 0.444 98 Q N -0.490 119.336 119.800 0.043 0.000 2.245 98 Q HA 0.007 4.361 4.340 0.022 0.000 0.201 98 Q C 1.529 177.546 176.000 0.028 0.000 0.955 98 Q CA 0.900 56.731 55.803 0.048 0.000 0.870 98 Q CB 0.286 29.075 28.738 0.086 0.000 0.945 98 Q HN 0.205 nan 8.270 nan 0.000 0.461 99 R N -0.630 119.876 120.500 0.010 0.000 2.469 99 R HA 0.242 4.595 4.340 0.022 0.000 0.250 99 R C 0.146 176.446 176.300 0.000 0.000 0.909 99 R CA -0.150 55.951 56.100 0.000 0.000 1.050 99 R CB 0.526 30.813 30.300 -0.021 0.000 1.256 99 R HN 0.180 nan 8.270 nan 0.000 0.550 100 L N 4.783 126.008 121.223 0.002 0.000 2.601 100 L HA 0.020 4.374 4.340 0.022 0.000 0.277 100 L C -1.691 175.183 176.870 0.005 0.000 1.219 100 L CA -0.772 54.070 54.840 0.003 0.000 0.915 100 L CB 0.263 42.325 42.059 0.005 0.000 1.160 100 L HN -0.101 nan 8.230 nan 0.000 0.494 101 P HA 0.507 nan 4.420 nan 0.000 0.306 101 P C -0.330 176.973 177.300 0.006 0.000 1.309 101 P CA -0.149 62.955 63.100 0.006 0.000 0.759 101 P CB 0.805 32.508 31.700 0.006 0.000 1.314 102 G N -0.435 108.369 108.800 0.006 0.000 2.712 102 G HA2 -0.007 3.967 3.960 0.022 0.000 0.686 102 G HA3 -0.007 3.967 3.960 0.022 0.000 0.686 102 G C -2.668 172.236 174.900 0.006 0.000 1.321 102 G CA -0.724 44.380 45.100 0.006 0.000 0.813 102 G HN 0.694 nan 8.290 nan 0.000 0.599 103 P HA 0.421 nan 4.420 nan 0.000 0.269 103 P C -1.639 175.665 177.300 0.006 0.000 1.215 103 P CA -0.670 62.434 63.100 0.006 0.000 0.780 103 P CB -0.092 31.611 31.700 0.006 0.000 0.898 110 V N 1.699 121.616 119.914 0.005 0.000 2.384 110 V HA 0.504 4.637 4.120 0.022 0.000 0.287 110 V C -0.470 175.655 176.094 0.052 0.000 1.020 110 V CA -0.280 62.031 62.300 0.019 0.000 0.850 110 V CB 1.182 33.011 31.823 0.010 0.000 0.987 110 V HN 0.880 nan 8.190 nan 0.000 0.436 111 F N 6.278 126.166 119.950 -0.102 0.000 2.424 111 F HA 0.575 5.112 4.527 0.018 0.000 0.356 111 F C -0.091 175.707 175.800 -0.003 0.000 1.110 111 F CA -0.212 57.744 58.000 -0.073 0.000 1.161 111 F CB 0.982 39.904 39.000 -0.130 0.000 1.115 111 F HN 0.266 nan 8.300 nan 0.000 0.507 112 V N 7.912 127.502 119.914 -0.541 0.000 2.417 112 V HA 0.310 4.444 4.120 0.022 0.000 0.291 112 V C -0.153 175.649 176.094 -0.486 0.000 1.024 112 V CA -0.875 61.211 62.300 -0.358 0.000 0.861 112 V CB 1.571 33.285 31.823 -0.182 0.000 0.985 112 V HN 0.578 nan 8.190 nan 0.000 0.436 113 L N 5.441 126.513 121.223 -0.253 0.000 2.272 113 L HA 0.868 5.221 4.340 0.022 0.000 0.284 113 L C 0.644 177.499 176.870 -0.024 0.000 1.045 113 L CA 0.124 54.903 54.840 -0.102 0.000 0.842 113 L CB 0.775 42.883 42.059 0.082 0.000 1.224 113 L HN 0.892 nan 8.230 nan 0.000 0.430 114 G N 1.467 110.252 108.800 -0.024 0.000 2.313 114 G HA2 0.436 4.409 3.960 0.022 0.000 0.296 114 G HA3 0.436 4.409 3.960 0.022 0.000 0.296 114 G C -0.863 174.052 174.900 0.025 0.000 1.356 114 G CA -0.158 44.948 45.100 0.010 0.000 0.833 114 G HN 0.618 nan 8.290 nan 0.000 0.552 115 G N -1.368 107.464 108.800 0.053 0.000 2.543 115 G HA2 0.515 4.489 3.960 0.022 0.000 0.267 115 G HA3 0.515 4.489 3.960 0.022 0.000 0.267 115 G C 0.513 175.446 174.900 0.055 0.000 1.406 115 G CA 0.107 45.248 45.100 0.068 0.000 1.048 115 G HN 0.456 nan 8.290 nan 0.000 0.548 116 E N -0.097 120.138 120.200 0.058 0.000 2.158 116 E HA -0.032 4.331 4.350 0.022 0.000 0.191 116 E C 2.585 179.205 176.600 0.033 0.000 0.982 116 E CA 0.972 57.398 56.400 0.042 0.000 0.823 116 E CB -0.672 29.054 29.700 0.043 0.000 0.766 116 E HN 0.471 nan 8.360 nan 0.000 0.468 117 G N 1.925 110.747 108.800 0.036 0.000 2.459 117 G HA2 -0.261 3.713 3.960 0.022 0.000 0.217 117 G HA3 -0.261 3.713 3.960 0.022 0.000 0.217 117 G C 1.624 176.543 174.900 0.031 0.000 1.183 117 G CA 0.957 46.074 45.100 0.030 0.000 0.776 117 G HN 0.246 nan 8.290 nan 0.000 0.552 118 L N 0.796 122.042 121.223 0.038 0.000 1.989 118 L HA -0.032 4.322 4.340 0.022 0.000 0.211 118 L C 2.931 179.815 176.870 0.024 0.000 1.071 118 L CA 1.873 56.735 54.840 0.036 0.000 0.749 118 L CB -0.642 41.443 42.059 0.042 0.000 0.890 118 L HN 0.169 nan 8.230 nan 0.000 0.431 119 R N -0.569 119.941 120.500 0.018 0.000 2.091 119 R HA -0.139 4.215 4.340 0.022 0.000 0.238 119 R C 2.233 178.541 176.300 0.013 0.000 1.136 119 R CA 1.338 57.444 56.100 0.009 0.000 0.959 119 R CB -0.784 29.519 30.300 0.005 0.000 0.856 119 R HN 0.549 nan 8.270 nan 0.000 0.437 120 A N 1.283 124.112 122.820 0.016 0.000 1.883 120 A HA -0.254 4.080 4.320 0.022 0.000 0.217 120 A C 2.057 179.651 177.584 0.016 0.000 1.186 120 A CA 1.769 53.815 52.037 0.015 0.000 0.624 120 A CB -0.444 18.565 19.000 0.015 0.000 0.822 120 A HN 0.261 nan 8.150 nan 0.000 0.444 121 E N 0.076 120.289 120.200 0.020 0.000 2.085 121 E HA -0.161 4.202 4.350 0.022 0.000 0.194 121 E C 1.867 178.482 176.600 0.025 0.000 0.994 121 E CA 1.448 57.863 56.400 0.024 0.000 0.801 121 E CB -0.360 29.359 29.700 0.031 0.000 0.743 121 E HN 0.631 nan 8.360 nan 0.000 0.453 122 L N -0.327 120.909 121.223 0.023 0.000 2.027 122 L HA -0.111 4.242 4.340 0.022 0.000 0.206 122 L C 2.675 179.556 176.870 0.018 0.000 1.074 122 L CA 1.321 56.174 54.840 0.021 0.000 0.745 122 L CB -0.399 41.668 42.059 0.014 0.000 0.898 122 L HN 0.066 nan 8.230 nan 0.000 0.433 123 R N 0.172 120.680 120.500 0.014 0.000 2.091 123 R HA -0.142 4.211 4.340 0.022 0.000 0.238 123 R C 2.361 178.669 176.300 0.013 0.000 1.136 123 R CA 1.377 57.484 56.100 0.013 0.000 0.959 123 R CB -0.512 29.794 30.300 0.011 0.000 0.856 123 R HN 0.350 nan 8.270 nan 0.000 0.437 124 A N 0.804 123.633 122.820 0.014 0.000 2.125 124 A HA -0.031 4.302 4.320 0.022 0.000 0.219 124 A C 2.029 179.623 177.584 0.017 0.000 1.156 124 A CA 1.519 53.564 52.037 0.013 0.000 0.671 124 A CB -0.249 18.758 19.000 0.012 0.000 0.794 124 A HN 0.388 nan 8.150 nan 0.000 0.459 125 A N -2.014 120.819 122.820 0.021 0.000 2.275 125 A HA 0.446 4.779 4.320 0.022 0.000 0.212 125 A C 1.636 179.234 177.584 0.023 0.000 1.201 125 A CA 1.048 53.101 52.037 0.027 0.000 0.843 125 A CB -0.661 18.361 19.000 0.036 0.000 0.873 125 A HN 1.778 nan 8.150 nan 0.000 0.492 126 G N -1.162 107.648 108.800 0.018 0.000 2.141 126 G HA2 -0.187 3.786 3.960 0.022 0.000 0.231 126 G HA3 -0.187 3.786 3.960 0.022 0.000 0.231 126 G C 0.022 174.931 174.900 0.014 0.000 0.984 126 G CA 0.186 45.295 45.100 0.015 0.000 0.660 126 G HN 0.403 nan 8.290 nan 0.000 0.525 127 L N -0.164 121.068 121.223 0.015 0.000 2.375 127 L HA 0.721 5.074 4.340 0.022 0.000 0.271 127 L C 0.869 177.745 176.870 0.011 0.000 1.107 127 L CA -1.020 53.827 54.840 0.013 0.000 0.806 127 L CB 1.010 43.077 42.059 0.014 0.000 1.146 127 L HN 0.119 nan 8.230 nan 0.000 0.447 128 R N 2.165 122.670 120.500 0.009 0.000 2.346 128 R HA 0.611 4.964 4.340 0.022 0.000 0.311 128 R C -1.310 174.995 176.300 0.009 0.000 0.983 128 R CA -0.271 55.835 56.100 0.009 0.000 0.880 128 R CB 0.759 31.064 30.300 0.009 0.000 1.100 128 R HN 0.473 nan 8.270 nan 0.000 0.453 129 L N 3.256 124.484 121.223 0.010 0.000 2.317 129 L HA 0.632 4.986 4.340 0.022 0.000 0.281 129 L C 0.262 177.147 176.870 0.026 0.000 1.024 129 L CA -1.423 53.423 54.840 0.010 0.000 0.810 129 L CB 1.867 43.925 42.059 -0.001 0.000 1.240 129 L HN 0.738 nan 8.230 nan 0.000 0.427 130 A N 1.663 124.512 122.820 0.049 0.000 2.498 130 A HA 0.448 4.781 4.320 0.022 0.000 0.239 130 A C 1.213 178.852 177.584 0.091 0.000 1.068 130 A CA 0.788 52.879 52.037 0.090 0.000 0.766 130 A CB -0.038 19.074 19.000 0.187 0.000 1.003 130 A HN 1.170 nan 8.150 nan 0.000 0.497 131 G N 1.714 110.565 108.800 0.084 0.000 2.217 131 G HA2 -0.206 3.767 3.960 0.022 0.000 0.246 131 G HA3 -0.206 3.767 3.960 0.022 0.000 0.246 131 G C 0.051 174.974 174.900 0.037 0.000 0.990 131 G CA 0.403 45.543 45.100 0.066 0.000 0.627 131 G HN 0.849 nan 8.290 nan 0.000 0.522 132 D N 2.512 122.930 120.400 0.030 0.000 2.382 132 D HA 0.454 5.108 4.640 0.022 0.000 0.240 132 D C -1.241 175.073 176.300 0.022 0.000 1.146 132 D CA -0.667 53.346 54.000 0.021 0.000 0.897 132 D CB 0.720 41.530 40.800 0.017 0.000 1.197 132 D HN 0.272 nan 8.370 nan 0.000 0.432 133 P HA 0.052 nan 4.420 nan 0.000 0.269 133 P C -0.271 177.038 177.300 0.016 0.000 1.209 133 P CA -0.206 62.903 63.100 0.016 0.000 0.776 133 P CB 0.681 32.389 31.700 0.013 0.000 0.876 134 S N 0.582 116.291 115.700 0.016 0.000 2.641 134 S HA 0.380 4.864 4.470 0.022 0.000 0.261 134 S C 0.780 175.387 174.600 0.011 0.000 1.257 134 S CA -0.218 57.990 58.200 0.014 0.000 0.983 134 S CB 0.320 63.529 63.200 0.015 0.000 0.990 134 S HN 0.606 nan 8.310 nan 0.000 0.572 135 A N 1.048 123.874 122.820 0.010 0.000 3.215 135 A HA 0.586 4.920 4.320 0.022 0.000 0.269 135 A C 0.982 178.571 177.584 0.008 0.000 1.517 135 A CA 0.010 52.052 52.037 0.008 0.000 1.221 135 A CB -1.508 17.497 19.000 0.008 0.000 1.160 135 A HN 1.360 nan 8.150 nan 0.000 0.620 141 P HA 0.057 nan 4.420 nan 0.000 0.263 141 P C 0.131 177.431 177.300 0.000 0.000 1.175 141 P CA 0.114 63.218 63.100 0.007 0.000 0.761 141 P CB 0.359 32.062 31.700 0.006 0.000 0.794 142 R N 2.015 122.514 120.500 -0.002 0.000 2.484 142 R HA 0.174 4.527 4.340 0.022 0.000 0.293 142 R C -0.548 175.732 176.300 -0.033 0.000 1.023 142 R CA -0.328 55.767 56.100 -0.008 0.000 1.037 142 R CB 0.249 30.549 30.300 -0.000 0.000 0.951 142 R HN 0.265 nan 8.270 nan 0.000 0.418 143 V N 6.974 126.842 119.914 -0.076 0.000 2.455 143 V HA 0.122 4.255 4.120 0.022 0.000 0.273 143 V C 1.128 177.176 176.094 -0.077 0.000 1.045 143 V CA 0.255 62.465 62.300 -0.149 0.000 0.976 143 V CB 1.174 32.705 31.823 -0.486 0.000 0.993 143 V HN 0.884 nan 8.190 nan 0.000 0.475 144 R N 2.766 123.241 120.500 -0.043 0.000 2.446 144 R HA 0.552 4.906 4.340 0.022 0.000 0.254 144 R C 0.253 176.553 176.300 -0.001 0.000 0.918 144 R CA 0.323 56.415 56.100 -0.013 0.000 1.069 144 R CB 1.113 31.409 30.300 -0.006 0.000 1.194 144 R HN 0.714 nan 8.270 nan 0.000 0.534 145 A N 0.567 123.388 122.820 0.001 0.000 2.520 145 A HA 0.552 4.886 4.320 0.022 0.000 0.298 145 A C -1.098 176.524 177.584 0.063 0.000 1.051 145 A CA -0.516 51.536 52.037 0.025 0.000 0.690 145 A CB 1.872 20.882 19.000 0.017 0.000 1.281 145 A HN -0.044 nan 8.150 nan 0.000 0.402 146 V N 2.463 122.438 119.914 0.101 0.000 2.370 146 V HA 0.471 4.604 4.120 0.022 0.000 0.279 146 V C -0.577 175.584 176.094 0.111 0.000 1.029 146 V CA -0.385 62.024 62.300 0.183 0.000 0.870 146 V CB 1.147 33.113 31.823 0.238 0.000 0.984 146 V HN 0.784 nan 8.190 nan 0.000 0.451 147 L N 7.324 128.594 121.223 0.079 0.000 2.287 147 L HA 0.616 4.969 4.340 0.022 0.000 0.287 147 L C -0.372 176.522 176.870 0.039 0.000 1.022 147 L CA 0.059 54.923 54.840 0.040 0.000 0.814 147 L CB 1.682 43.749 42.059 0.012 0.000 1.217 147 L HN 0.430 nan 8.230 nan 0.000 0.420 148 V N 5.981 125.927 119.914 0.053 0.000 2.348 148 V HA 0.770 4.904 4.120 0.022 0.000 0.270 148 V C 0.802 176.922 176.094 0.043 0.000 1.037 148 V CA 0.084 62.417 62.300 0.056 0.000 0.872 148 V CB 0.225 32.084 31.823 0.061 0.000 1.002 148 V HN 0.930 nan 8.190 nan 0.000 0.464 149 G N 2.522 111.348 108.800 0.043 0.000 3.075 149 G HA2 0.446 4.420 3.960 0.022 0.000 0.253 149 G HA3 0.446 4.420 3.960 0.022 0.000 0.253 149 G C -1.284 173.670 174.900 0.089 0.000 1.353 149 G CA -0.817 44.325 45.100 0.070 0.000 1.051 149 G HN 0.526 nan 8.290 nan 0.000 0.553 150 Y N 1.257 121.561 120.300 0.007 0.000 2.587 150 Y HA 0.394 4.955 4.550 0.019 0.000 0.344 150 Y C -0.561 175.339 175.900 0.001 0.000 1.061 150 Y CA -0.449 57.653 58.100 0.003 0.000 1.370 150 Y CB 0.728 39.191 38.460 0.006 0.000 1.163 150 Y HN 0.273 nan 8.280 nan 0.000 0.527 151 D N 5.549 125.714 120.400 -0.393 0.000 2.446 151 D HA 0.143 4.796 4.640 0.022 0.000 0.251 151 D C 0.223 176.302 176.300 -0.367 0.000 1.137 151 D CA -0.280 53.573 54.000 -0.244 0.000 0.890 151 D CB 0.802 41.611 40.800 0.016 0.000 1.071 151 D HN 0.777 nan 8.370 nan 0.000 0.528 152 E N 1.135 121.035 120.200 -0.501 0.000 2.478 152 E HA -0.089 4.275 4.350 0.022 0.000 0.198 152 E C 0.164 176.562 176.600 -0.336 0.000 1.046 152 E CA 0.574 56.702 56.400 -0.452 0.000 0.870 152 E CB 0.203 29.644 29.700 -0.430 0.000 0.818 152 E HN 0.610 nan 8.360 nan 0.000 0.527 153 H N -1.413 117.660 119.070 0.005 0.000 2.512 153 H HA 0.120 4.690 4.556 0.023 0.000 0.276 153 H C -0.406 174.960 175.328 0.063 0.000 1.126 153 H CA -0.798 55.270 56.048 0.032 0.000 1.060 153 H CB 0.165 29.935 29.762 0.014 0.000 1.646 153 H HN 0.018 nan 8.280 nan 0.000 0.571 154 F N 3.206 123.160 119.950 0.006 0.000 2.629 154 F HA 0.074 4.619 4.527 0.030 0.000 0.369 154 F C 0.611 176.444 175.800 0.055 0.000 1.125 154 F CA 0.268 58.275 58.000 0.011 0.000 1.330 154 F CB 0.490 39.468 39.000 -0.036 0.000 1.071 154 F HN 0.119 nan 8.300 nan 0.000 0.595 155 S N 5.268 120.663 115.700 -0.507 0.000 2.638 155 S HA 0.324 4.807 4.470 0.022 0.000 0.274 155 S C 0.191 174.564 174.600 -0.378 0.000 1.157 155 S CA -0.793 57.264 58.200 -0.238 0.000 0.826 155 S CB 0.754 63.910 63.200 -0.074 0.000 1.139 155 S HN 0.712 nan 8.310 nan 0.000 0.474 156 F N 1.661 121.488 119.950 -0.205 0.000 2.171 156 F HA 0.065 4.605 4.527 0.021 0.000 0.300 156 F C 2.418 178.126 175.800 -0.153 0.000 1.090 156 F CA 2.002 59.912 58.000 -0.150 0.000 1.293 156 F CB -0.619 38.349 39.000 -0.053 0.000 1.013 156 F HN 0.822 nan 8.300 nan 0.000 0.486 157 A N 0.172 123.009 122.820 0.028 0.000 1.898 157 A HA -0.179 4.154 4.320 0.022 0.000 0.216 157 A C 2.214 179.728 177.584 -0.117 0.000 1.181 157 A CA 1.694 53.722 52.037 -0.015 0.000 0.620 157 A CB -0.599 18.426 19.000 0.042 0.000 0.819 157 A HN 0.431 nan 8.150 nan 0.000 0.442 158 K N -0.799 119.515 120.400 -0.142 0.000 2.147 158 K HA -0.088 4.245 4.320 0.022 0.000 0.205 158 K C 1.881 178.405 176.600 -0.127 0.000 1.049 158 K CA 1.290 57.544 56.287 -0.055 0.000 0.936 158 K CB -0.324 32.112 32.500 -0.106 0.000 0.722 158 K HN 0.427 nan 8.250 nan 0.000 0.446 159 L N 1.351 122.334 121.223 -0.399 0.000 2.056 159 L HA -0.118 4.235 4.340 0.022 0.000 0.207 159 L C 2.327 179.022 176.870 -0.292 0.000 1.078 159 L CA 1.574 56.222 54.840 -0.321 0.000 0.749 159 L CB -0.300 41.514 42.059 -0.409 0.000 0.901 159 L HN 0.001 nan 8.230 nan 0.000 0.433 160 R N -0.449 119.797 120.500 -0.423 0.000 2.075 160 R HA -0.209 4.145 4.340 0.022 0.000 0.232 160 R C 2.338 178.480 176.300 -0.264 0.000 1.126 160 R CA 1.664 57.555 56.100 -0.348 0.000 0.963 160 R CB -0.268 29.838 30.300 -0.323 0.000 0.858 160 R HN 0.609 nan 8.270 nan 0.000 0.435 161 E N -0.145 119.902 120.200 -0.256 0.000 2.085 161 E HA -0.210 4.154 4.350 0.022 0.000 0.194 161 E C 1.736 178.022 176.600 -0.524 0.000 0.994 161 E CA 1.339 57.500 56.400 -0.398 0.000 0.801 161 E CB -0.104 29.395 29.700 -0.335 0.000 0.743 161 E HN 0.470 nan 8.360 nan 0.000 0.453 162 A N 0.279 122.968 122.820 -0.219 0.000 1.902 162 A HA -0.202 4.131 4.320 0.022 0.000 0.217 162 A C 2.454 179.996 177.584 -0.070 0.000 1.181 162 A CA 1.470 53.495 52.037 -0.020 0.000 0.623 162 A CB -0.877 18.263 19.000 0.233 0.000 0.818 162 A HN 0.536 nan 8.150 nan 0.000 0.443 163 C N -1.103 118.131 119.300 -0.110 0.000 2.440 163 C HA 0.136 4.609 4.460 0.022 0.000 0.278 163 C C 3.278 178.189 174.990 -0.131 0.000 1.295 163 C CA 0.457 59.421 59.018 -0.091 0.000 1.738 163 C CB -1.360 26.322 27.740 -0.096 0.000 1.987 163 C HN 0.704 nan 8.230 nan 0.000 0.492 164 A N 0.717 123.395 122.820 -0.236 0.000 1.851 164 A HA -0.243 4.090 4.320 0.022 0.000 0.216 164 A C 1.935 179.365 177.584 -0.256 0.000 1.195 164 A CA 1.918 53.786 52.037 -0.281 0.000 0.622 164 A CB -1.028 17.727 19.000 -0.409 0.000 0.831 164 A HN 0.711 nan 8.150 nan 0.000 0.444 165 H N -0.222 118.747 119.070 -0.168 0.000 2.390 165 H HA -0.079 4.489 4.556 0.021 0.000 0.298 165 H C 1.897 177.186 175.328 -0.066 0.000 1.106 165 H CA 1.588 57.559 56.048 -0.129 0.000 1.297 165 H CB -0.507 29.152 29.762 -0.172 0.000 1.375 165 H HN 0.434 nan 8.280 nan 0.000 0.509 166 L N 0.403 121.655 121.223 0.049 0.000 2.551 166 L HA -0.067 4.287 4.340 0.022 0.000 0.228 166 L C 2.424 179.301 176.870 0.011 0.000 1.153 166 L CA 0.123 54.985 54.840 0.036 0.000 0.851 166 L CB -0.056 42.023 42.059 0.033 0.000 0.959 166 L HN 0.055 nan 8.230 nan 0.000 0.451 167 R N 0.106 120.601 120.500 -0.010 0.000 2.091 167 R HA -0.106 4.248 4.340 0.022 0.000 0.238 167 R C 0.618 176.918 176.300 0.000 0.000 1.136 167 R CA 0.677 56.770 56.100 -0.013 0.000 0.959 167 R CB -0.834 29.448 30.300 -0.029 0.000 0.856 167 R HN 0.243 nan 8.270 nan 0.000 0.437 168 D N 2.014 122.419 120.400 0.009 0.000 2.426 168 D HA -0.029 4.624 4.640 0.022 0.000 0.261 168 D C -1.562 174.747 176.300 0.016 0.000 1.245 168 D CA -1.475 52.534 54.000 0.014 0.000 0.917 168 D CB 1.113 41.927 40.800 0.024 0.000 1.123 168 D HN 0.040 nan 8.370 nan 0.000 0.508 169 P HA -0.004 nan 4.420 nan 0.000 0.241 169 P C 0.297 177.605 177.300 0.013 0.000 1.191 169 P CA 0.591 63.699 63.100 0.012 0.000 0.771 169 P CB 0.341 32.046 31.700 0.009 0.000 0.929 170 E N -1.356 118.852 120.200 0.013 0.000 2.474 170 E HA 0.036 4.399 4.350 0.022 0.000 0.194 170 E C 0.468 177.076 176.600 0.014 0.000 1.041 170 E CA -0.214 56.193 56.400 0.012 0.000 0.874 170 E CB -0.237 29.469 29.700 0.010 0.000 0.914 170 E HN 0.122 nan 8.360 nan 0.000 0.498 171 C N 2.000 121.312 119.300 0.019 0.000 2.632 171 C HA 0.211 4.684 4.460 0.022 0.000 0.415 171 C C 0.475 175.480 174.990 0.025 0.000 1.332 171 C CA -0.720 58.312 59.018 0.023 0.000 1.874 171 C CB -0.941 26.822 27.740 0.038 0.000 2.596 171 C HN 0.281 nan 8.230 nan 0.000 0.590 172 L N 5.642 126.878 121.223 0.021 0.000 2.436 172 L HA 0.382 4.735 4.340 0.022 0.000 0.265 172 L C 0.052 176.941 176.870 0.032 0.000 1.168 172 L CA -0.454 54.397 54.840 0.018 0.000 0.815 172 L CB 0.519 42.582 42.059 0.006 0.000 1.109 172 L HN 0.532 nan 8.230 nan 0.000 0.462 173 L N 3.364 124.604 121.223 0.029 0.000 2.305 173 L HA 0.604 4.957 4.340 0.022 0.000 0.284 173 L C -0.694 176.190 176.870 0.023 0.000 1.013 173 L CA -0.180 54.683 54.840 0.039 0.000 0.819 173 L CB 1.591 43.676 42.059 0.044 0.000 1.227 173 L HN 0.234 nan 8.230 nan 0.000 0.417 174 V N 4.256 124.185 119.914 0.025 0.000 2.656 174 V HA 0.907 5.041 4.120 0.022 0.000 0.307 174 V C -0.094 176.012 176.094 0.019 0.000 1.051 174 V CA -0.481 61.822 62.300 0.006 0.000 0.893 174 V CB 1.543 33.358 31.823 -0.015 0.000 0.999 174 V HN 0.950 nan 8.190 nan 0.000 0.426 175 A N 2.023 124.852 122.820 0.014 0.000 2.350 175 A HA 0.660 4.993 4.320 0.022 0.000 0.324 175 A C 1.067 178.665 177.584 0.024 0.000 1.118 175 A CA 0.191 52.242 52.037 0.023 0.000 0.783 175 A CB 1.485 20.498 19.000 0.022 0.000 1.236 175 A HN 1.062 nan 8.150 nan 0.000 0.457 176 T N -0.613 113.962 114.554 0.036 0.000 2.746 176 T HA -0.016 4.348 4.350 0.022 0.000 0.267 176 T C 0.398 175.124 174.700 0.044 0.000 1.039 176 T CA 1.606 63.733 62.100 0.045 0.000 1.142 176 T CB -0.548 68.355 68.868 0.058 0.000 0.866 176 T HN 0.912 nan 8.240 nan 0.000 0.444 177 D N -0.931 119.493 120.400 0.039 0.000 2.694 177 D HA 0.153 4.806 4.640 0.022 0.000 0.260 177 D C -0.813 175.499 176.300 0.021 0.000 1.250 177 D CA -0.881 53.136 54.000 0.029 0.000 0.763 177 D CB 1.103 41.924 40.800 0.034 0.000 1.311 177 D HN 0.086 nan 8.370 nan 0.000 0.420 178 R N -0.105 120.395 120.500 0.000 0.000 2.552 178 R HA 0.164 4.518 4.340 0.022 0.000 0.314 178 R C -0.746 175.517 176.300 -0.061 0.000 1.041 178 R CA -0.523 55.565 56.100 -0.019 0.000 1.076 178 R CB 0.100 30.387 30.300 -0.021 0.000 1.290 178 R HN 0.282 nan 8.270 nan 0.000 0.563 179 D N 2.322 122.685 120.400 -0.062 0.000 2.487 179 D HA -0.023 4.630 4.640 0.022 0.000 0.243 179 D C -1.468 174.678 176.300 -0.256 0.000 1.154 179 D CA -1.457 52.425 54.000 -0.197 0.000 0.876 179 D CB 0.978 41.696 40.800 -0.138 0.000 1.161 179 D HN 0.015 nan 8.370 nan 0.000 0.478 180 P HA 0.016 nan 4.420 nan 0.000 0.220 180 P C -0.099 177.130 177.300 -0.119 0.000 1.152 180 P CA 0.767 63.738 63.100 -0.215 0.000 0.812 180 P CB 0.214 31.807 31.700 -0.178 0.000 0.792 181 W N -2.610 118.508 121.300 -0.303 0.000 2.926 181 W HA 0.379 5.044 4.660 0.008 0.000 0.361 181 W C -1.505 174.657 176.519 -0.594 0.000 1.195 181 W CA -0.500 56.673 57.345 -0.287 0.000 1.177 181 W CB 0.183 29.581 29.460 -0.105 0.000 1.453 181 W HN -0.225 nan 8.180 nan 0.000 0.571 182 H N 0.887 120.231 119.070 0.457 0.000 2.759 182 H HA 0.326 4.898 4.556 0.027 0.000 0.354 182 H C -2.482 173.075 175.328 0.382 0.000 1.074 182 H CA -1.585 54.643 56.048 0.300 0.000 1.226 182 H CB 2.716 32.533 29.762 0.092 0.000 1.648 182 H HN -0.151 nan 8.280 nan 0.000 0.529 183 P HA 0.158 nan 4.420 nan 0.000 0.276 183 P C -0.002 177.417 177.300 0.199 0.000 1.230 183 P CA -0.180 63.102 63.100 0.304 0.000 0.776 183 P CB 1.442 33.316 31.700 0.291 0.000 0.888 184 L N 1.743 123.047 121.223 0.135 0.000 2.376 184 L HA 0.209 4.563 4.340 0.022 0.000 0.267 184 L C 2.218 179.130 176.870 0.070 0.000 1.035 184 L CA -0.431 54.465 54.840 0.093 0.000 0.800 184 L CB 1.211 43.315 42.059 0.075 0.000 1.290 184 L HN 0.413 nan 8.230 nan 0.000 0.462 185 S N 0.054 115.785 115.700 0.052 0.000 2.359 185 S HA -0.240 4.243 4.470 0.022 0.000 0.222 185 S C 1.110 175.730 174.600 0.033 0.000 1.038 185 S CA 1.635 59.860 58.200 0.040 0.000 1.051 185 S CB -0.672 62.543 63.200 0.026 0.000 0.944 185 S HN 0.867 nan 8.310 nan 0.000 0.433 186 D N 0.892 121.309 120.400 0.027 0.000 2.371 186 D HA 0.255 4.908 4.640 0.022 0.000 0.234 186 D C 1.385 177.695 176.300 0.016 0.000 1.049 186 D CA 0.764 54.775 54.000 0.019 0.000 0.907 186 D CB -0.781 40.028 40.800 0.015 0.000 0.891 186 D HN 0.747 nan 8.370 nan 0.000 0.531 187 G N -0.369 108.444 108.800 0.022 0.000 2.213 187 G HA2 -0.288 3.685 3.960 0.022 0.000 0.236 187 G HA3 -0.288 3.685 3.960 0.022 0.000 0.236 187 G C 0.477 175.373 174.900 -0.006 0.000 0.991 187 G CA 0.371 45.478 45.100 0.011 0.000 0.629 187 G HN 0.882 nan 8.290 nan 0.000 0.517 188 S N -0.173 115.529 115.700 0.002 0.000 2.624 188 S HA 0.775 5.259 4.470 0.022 0.000 0.263 188 S C 0.296 174.900 174.600 0.006 0.000 1.287 188 S CA -0.093 58.101 58.200 -0.010 0.000 0.990 188 S CB 1.459 64.662 63.200 0.004 0.000 0.950 188 S HN 0.628 nan 8.310 nan 0.000 0.561 189 R N -0.196 120.295 120.500 -0.016 0.000 2.803 189 R HA 0.619 4.973 4.340 0.022 0.000 0.276 189 R C -0.716 175.644 176.300 0.099 0.000 0.978 189 R CA -0.677 55.446 56.100 0.038 0.000 0.939 189 R CB 1.962 32.179 30.300 -0.138 0.000 1.179 189 R HN 0.752 nan 8.270 nan 0.000 0.472 190 T N 2.053 116.730 114.554 0.204 0.000 2.823 190 T HA 0.432 4.796 4.350 0.022 0.000 0.279 190 T C -2.535 172.340 174.700 0.291 0.000 0.998 190 T CA -2.531 59.705 62.100 0.227 0.000 0.994 190 T CB 1.317 70.336 68.868 0.253 0.000 0.960 190 T HN 0.195 nan 8.240 nan 0.000 0.448 191 P HA 0.232 nan 4.420 nan 0.000 0.264 191 P C 0.127 177.606 177.300 0.299 0.000 1.183 191 P CA 0.085 63.311 63.100 0.211 0.000 0.763 191 P CB 0.310 32.068 31.700 0.097 0.000 0.807 192 G N 1.468 110.397 108.800 0.214 0.000 2.522 192 G HA2 0.238 4.211 3.960 0.022 0.000 0.304 192 G HA3 0.238 4.211 3.960 0.022 0.000 0.304 192 G C 0.953 175.941 174.900 0.147 0.000 1.210 192 G CA -0.356 44.884 45.100 0.234 0.000 0.960 192 G HN 0.344 nan 8.290 nan 0.000 0.497 193 T N 0.520 115.187 114.554 0.189 0.000 2.803 193 T HA -0.116 4.248 4.350 0.022 0.000 0.269 193 T C 2.497 177.196 174.700 -0.001 0.000 1.052 193 T CA 1.761 63.910 62.100 0.082 0.000 1.136 193 T CB -0.380 68.560 68.868 0.119 0.000 0.864 193 T HN 0.630 nan 8.240 nan 0.000 0.467 194 G N 1.384 110.184 108.800 -0.001 0.000 2.432 194 G HA2 -0.217 3.757 3.960 0.022 0.000 0.219 194 G HA3 -0.217 3.757 3.960 0.022 0.000 0.219 194 G C 1.875 176.753 174.900 -0.036 0.000 1.135 194 G CA 1.310 46.395 45.100 -0.025 0.000 0.767 194 G HN 0.650 nan 8.290 nan 0.000 0.550 195 S N 0.373 116.047 115.700 -0.043 0.000 2.387 195 S HA 0.084 4.568 4.470 0.022 0.000 0.226 195 S C 2.310 176.811 174.600 -0.164 0.000 1.026 195 S CA 0.759 58.921 58.200 -0.063 0.000 0.972 195 S CB -0.321 62.861 63.200 -0.030 0.000 0.814 195 S HN 0.295 nan 8.310 nan 0.000 0.477 196 L N 1.418 122.478 121.223 -0.272 0.000 2.072 196 L HA 0.069 4.422 4.340 0.022 0.000 0.205 196 L C 3.249 179.980 176.870 -0.231 0.000 1.079 196 L CA 1.065 55.595 54.840 -0.516 0.000 0.752 196 L CB -1.071 40.602 42.059 -0.644 0.000 0.906 196 L HN 0.443 nan 8.230 nan 0.000 0.436 197 A N 0.613 123.368 122.820 -0.108 0.000 1.908 197 A HA -0.224 4.109 4.320 0.022 0.000 0.218 197 A C 2.565 180.144 177.584 -0.009 0.000 1.181 197 A CA 1.998 54.019 52.037 -0.026 0.000 0.627 197 A CB -0.715 18.279 19.000 -0.010 0.000 0.818 197 A HN 0.409 nan 8.150 nan 0.000 0.445 198 A N -0.347 122.459 122.820 -0.022 0.000 1.933 198 A HA 0.159 4.492 4.320 0.022 0.000 0.218 198 A C 2.496 180.089 177.584 0.016 0.000 1.175 198 A CA 2.135 54.172 52.037 -0.001 0.000 0.628 198 A CB -0.955 18.043 19.000 -0.002 0.000 0.814 198 A HN 1.061 nan 8.150 nan 0.000 0.444 199 A N -0.579 122.246 122.820 0.008 0.000 1.873 199 A HA 0.023 4.356 4.320 0.022 0.000 0.215 199 A C 2.224 179.864 177.584 0.094 0.000 1.186 199 A CA 1.729 53.806 52.037 0.066 0.000 0.616 199 A CB -0.960 18.103 19.000 0.106 0.000 0.823 199 A HN 0.389 nan 8.150 nan 0.000 0.442 200 V N 0.230 120.208 119.914 0.106 0.000 2.343 200 V HA -0.278 3.855 4.120 0.022 0.000 0.247 200 V C 2.404 178.537 176.094 0.065 0.000 1.051 200 V CA 2.321 64.687 62.300 0.110 0.000 1.036 200 V CB -0.913 30.993 31.823 0.138 0.000 0.654 200 V HN 0.632 nan 8.190 nan 0.000 0.451 201 E N -0.170 120.060 120.200 0.049 0.000 2.077 201 E HA -0.184 4.179 4.350 0.022 0.000 0.193 201 E C 2.307 178.926 176.600 0.032 0.000 0.989 201 E CA 1.808 58.230 56.400 0.036 0.000 0.800 201 E CB -0.252 29.465 29.700 0.028 0.000 0.746 201 E HN 0.587 nan 8.360 nan 0.000 0.452 202 T N 0.613 115.188 114.554 0.035 0.000 2.777 202 T HA -0.092 4.271 4.350 0.022 0.000 0.266 202 T C 1.968 176.687 174.700 0.031 0.000 1.040 202 T CA 1.155 63.275 62.100 0.034 0.000 1.141 202 T CB -0.139 68.752 68.868 0.040 0.000 0.868 202 T HN 0.224 nan 8.240 nan 0.000 0.444 203 A N 1.656 124.495 122.820 0.032 0.000 1.968 203 A HA -0.032 4.301 4.320 0.022 0.000 0.217 203 A C 2.492 180.079 177.584 0.005 0.000 1.169 203 A CA 1.828 53.875 52.037 0.016 0.000 0.638 203 A CB -0.555 18.442 19.000 -0.005 0.000 0.812 203 A HN 0.575 nan 8.150 nan 0.000 0.446 204 S N -2.330 113.377 115.700 0.012 0.000 2.503 204 S HA 0.365 4.849 4.470 0.022 0.000 0.217 204 S C 1.535 176.143 174.600 0.012 0.000 0.999 204 S CA 1.152 59.357 58.200 0.008 0.000 0.914 204 S CB -0.195 63.016 63.200 0.018 0.000 0.782 204 S HN 1.866 nan 8.310 nan 0.000 0.520 205 G N 1.701 110.511 108.800 0.016 0.000 2.162 205 G HA2 -0.234 3.739 3.960 0.022 0.000 0.260 205 G HA3 -0.234 3.739 3.960 0.022 0.000 0.260 205 G C 0.107 175.017 174.900 0.017 0.000 0.976 205 G CA 0.162 45.272 45.100 0.016 0.000 0.655 205 G HN 0.550 nan 8.290 nan 0.000 0.533 206 R N -0.209 120.303 120.500 0.020 0.000 2.573 206 R HA 0.545 4.898 4.340 0.022 0.000 0.272 206 R C -0.157 176.156 176.300 0.022 0.000 1.009 206 R CA -0.657 55.455 56.100 0.021 0.000 1.059 206 R CB 0.762 31.077 30.300 0.025 0.000 1.112 206 R HN 0.219 nan 8.270 nan 0.000 0.517 207 Q N 0.565 120.377 119.800 0.019 0.000 2.256 207 Q HA 0.440 4.793 4.340 0.022 0.000 0.257 207 Q C -0.575 175.436 176.000 0.019 0.000 0.936 207 Q CA -0.466 55.348 55.803 0.019 0.000 0.903 207 Q CB 2.191 30.939 28.738 0.016 0.000 1.263 207 Q HN 0.667 nan 8.270 nan 0.000 0.440 208 A N 2.448 125.280 122.820 0.020 0.000 2.302 208 A HA 0.404 4.737 4.320 0.022 0.000 0.285 208 A C -0.541 177.050 177.584 0.012 0.000 1.105 208 A CA -0.563 51.485 52.037 0.019 0.000 0.816 208 A CB 0.427 19.440 19.000 0.022 0.000 1.067 208 A HN 0.583 nan 8.150 nan 0.000 0.489 209 L N 3.027 124.252 121.223 0.003 0.000 2.313 209 L HA 0.420 4.774 4.340 0.022 0.000 0.282 209 L C -0.329 176.535 176.870 -0.010 0.000 1.092 209 L CA 0.264 55.098 54.840 -0.009 0.000 0.831 209 L CB 0.733 42.773 42.059 -0.033 0.000 1.159 209 L HN 0.366 nan 8.230 nan 0.000 0.442 210 V N 6.977 126.895 119.914 0.007 0.000 2.383 210 V HA 0.157 4.291 4.120 0.022 0.000 0.275 210 V C 1.109 177.223 176.094 0.033 0.000 1.036 210 V CA -0.382 61.931 62.300 0.020 0.000 0.889 210 V CB 1.258 33.101 31.823 0.032 0.000 0.985 210 V HN 0.753 nan 8.190 nan 0.000 0.459 211 V N 4.275 124.206 119.914 0.028 0.000 2.407 211 V HA 0.070 4.203 4.120 0.022 0.000 0.245 211 V C 1.559 177.749 176.094 0.160 0.000 1.041 211 V CA 1.820 64.165 62.300 0.076 0.000 1.040 211 V CB -0.519 31.334 31.823 0.051 0.000 0.671 211 V HN 0.930 nan 8.190 nan 0.000 0.455 212 G N -0.616 108.232 108.800 0.080 0.000 2.537 212 G HA2 0.340 4.313 3.960 0.022 0.000 0.297 212 G HA3 0.340 4.313 3.960 0.022 0.000 0.297 212 G C -0.445 174.428 174.900 -0.045 0.000 1.310 212 G CA -0.707 44.405 45.100 0.020 0.000 1.027 212 G HN 0.353 nan 8.290 nan 0.000 0.505 213 K N 0.848 121.113 120.400 -0.224 0.000 2.527 213 K HA 0.084 4.417 4.320 0.022 0.000 0.278 213 K C -1.805 174.748 176.600 -0.080 0.000 0.981 213 K CA -0.633 55.460 56.287 -0.323 0.000 1.009 213 K CB 0.846 33.023 32.500 -0.538 0.000 0.895 213 K HN 0.223 nan 8.250 nan 0.000 0.493 214 P HA -0.012 nan 4.420 nan 0.000 0.249 214 P C -0.443 177.030 177.300 0.288 0.000 1.544 214 P CA 0.011 63.219 63.100 0.181 0.000 0.932 214 P CB 0.324 32.107 31.700 0.138 0.000 1.524 215 S N 1.359 117.189 115.700 0.217 0.000 2.565 215 S HA 0.296 4.780 4.470 0.022 0.000 0.274 215 S C -1.358 173.456 174.600 0.356 0.000 1.309 215 S CA -1.249 57.090 58.200 0.230 0.000 1.043 215 S CB 0.639 63.944 63.200 0.174 0.000 0.939 215 S HN -0.122 nan 8.310 nan 0.000 0.504 216 P HA -0.054 nan 4.420 nan 0.000 0.219 216 P C 0.360 177.830 177.300 0.283 0.000 1.146 216 P CA 0.668 63.905 63.100 0.230 0.000 0.808 216 P CB -0.178 31.601 31.700 0.133 0.000 0.779 220 E N -0.032 120.087 120.200 -0.135 0.000 2.070 220 E HA -0.284 4.080 4.350 0.022 0.000 0.197 220 E C 2.023 178.372 176.600 -0.419 0.000 1.004 220 E CA 1.904 58.130 56.400 -0.290 0.000 0.805 220 E CB -0.426 29.092 29.700 -0.302 0.000 0.744 220 E HN 0.527 nan 8.360 nan 0.000 0.451 221 C N 0.481 119.449 119.300 -0.553 0.000 2.429 221 C HA -0.125 4.348 4.460 0.022 0.000 0.277 221 C C 2.569 177.339 174.990 -0.366 0.000 1.262 221 C CA 0.586 59.362 59.018 -0.403 0.000 1.733 221 C CB -0.890 26.661 27.740 -0.315 0.000 2.010 221 C HN 0.357 nan 8.230 nan 0.000 0.483 222 I N 1.188 121.383 120.570 -0.625 0.000 2.286 222 I HA -0.149 4.034 4.170 0.022 0.000 0.248 222 I C 2.444 178.284 176.117 -0.462 0.000 1.115 222 I CA 2.054 62.794 61.300 -0.934 0.000 1.392 222 I CB -0.719 36.693 38.000 -0.980 0.000 1.065 222 I HN 0.492 nan 8.210 nan 0.000 0.418 223 T N -2.544 111.709 114.554 -0.501 0.000 3.160 223 T HA 0.010 4.374 4.350 0.022 0.000 0.257 223 T C 1.344 175.936 174.700 -0.179 0.000 1.147 223 T CA 0.456 62.337 62.100 -0.364 0.000 1.064 223 T CB -0.270 68.307 68.868 -0.486 0.000 0.949 223 T HN 0.389 nan 8.240 nan 0.000 0.526 224 E N 1.402 121.518 120.200 -0.139 0.000 2.358 224 E HA -0.002 4.362 4.350 0.022 0.000 0.195 224 E C 1.171 177.734 176.600 -0.063 0.000 1.010 224 E CA 0.815 57.168 56.400 -0.078 0.000 0.856 224 E CB 0.076 29.746 29.700 -0.050 0.000 0.795 224 E HN 0.729 nan 8.360 nan 0.000 0.504 225 N N -1.041 117.629 118.700 -0.050 0.000 2.239 225 N HA 0.111 4.864 4.740 0.022 0.000 0.208 225 N C -0.616 174.620 175.510 -0.457 0.000 1.200 225 N CA 0.058 52.980 53.050 -0.214 0.000 0.895 225 N CB 0.590 38.964 38.487 -0.188 0.000 1.085 225 N HN -0.094 nan 8.380 nan 0.000 0.500 226 F N 0.246 120.161 119.950 -0.058 0.000 2.547 226 F HA 0.459 4.999 4.527 0.022 0.000 0.316 226 F C 0.056 175.789 175.800 -0.111 0.000 1.121 226 F CA -1.122 56.837 58.000 -0.068 0.000 0.911 226 F CB 2.109 41.070 39.000 -0.065 0.000 1.179 226 F HN -0.292 nan 8.300 nan 0.000 0.443 227 S N 4.340 120.092 115.700 0.086 0.000 2.423 227 S HA 0.449 4.932 4.470 0.022 0.000 0.302 227 S C -0.343 174.277 174.600 0.033 0.000 1.143 227 S CA -0.403 57.812 58.200 0.025 0.000 1.080 227 S CB -0.794 62.414 63.200 0.012 0.000 1.081 227 S HN 0.450 nan 8.310 nan 0.000 0.522 228 I N 0.774 121.333 120.570 -0.019 0.000 2.389 228 I HA 0.530 4.713 4.170 0.022 0.000 0.288 228 I C -0.483 175.640 176.117 0.011 0.000 0.999 228 I CA -1.016 60.270 61.300 -0.022 0.000 1.129 228 I CB 1.500 39.459 38.000 -0.068 0.000 1.288 228 I HN 0.160 nan 8.210 nan 0.000 0.444 229 D N 8.387 128.795 120.400 0.012 0.000 2.338 229 D HA 0.261 4.914 4.640 0.022 0.000 0.255 229 D C -1.684 174.630 176.300 0.023 0.000 1.237 229 D CA -2.223 51.788 54.000 0.018 0.000 0.883 229 D CB 1.654 42.451 40.800 -0.005 0.000 1.087 229 D HN 0.338 nan 8.370 nan 0.000 0.485 230 P HA -0.078 nan 4.420 nan 0.000 0.220 230 P C 0.917 178.160 177.300 -0.095 0.000 1.148 230 P CA 0.925 64.015 63.100 -0.016 0.000 0.803 230 P CB 0.192 31.842 31.700 -0.084 0.000 0.782 231 A N -0.294 122.483 122.820 -0.071 0.000 2.070 231 A HA -0.126 4.208 4.320 0.022 0.000 0.220 231 A C 1.782 179.317 177.584 -0.082 0.000 1.159 231 A CA 1.312 53.300 52.037 -0.083 0.000 0.656 231 A CB -0.524 18.441 19.000 -0.058 0.000 0.800 231 A HN 0.035 nan 8.150 nan 0.000 0.453 232 R N -0.273 120.186 120.500 -0.067 0.000 2.596 232 R HA 0.174 4.528 4.340 0.022 0.000 0.369 232 R C -0.791 175.462 176.300 -0.078 0.000 1.042 232 R CA 0.189 56.250 56.100 -0.065 0.000 1.120 232 R CB -0.114 30.159 30.300 -0.045 0.000 1.353 232 R HN 0.340 nan 8.270 nan 0.000 0.564 233 T N 1.406 115.903 114.554 -0.095 0.000 2.829 233 T HA 0.547 4.910 4.350 0.022 0.000 0.280 233 T C 0.564 175.172 174.700 -0.153 0.000 0.999 233 T CA -0.528 61.505 62.100 -0.112 0.000 0.983 233 T CB 2.155 70.979 68.868 -0.074 0.000 0.968 233 T HN -0.101 nan 8.240 nan 0.000 0.446 237 G N 2.285 111.119 108.800 0.057 0.000 2.645 237 G HA2 0.667 4.641 3.960 0.022 0.000 0.292 237 G HA3 0.667 4.641 3.960 0.022 0.000 0.292 237 G C -0.512 174.422 174.900 0.056 0.000 1.415 237 G CA 0.260 45.392 45.100 0.054 0.000 0.785 237 G HN 0.665 nan 8.290 nan 0.000 0.483 238 D N -1.451 118.971 120.400 0.037 0.000 2.433 238 D HA 0.100 4.753 4.640 0.022 0.000 0.211 238 D C 0.582 176.902 176.300 0.032 0.000 1.114 238 D CA -0.175 53.849 54.000 0.040 0.000 0.837 238 D CB 0.902 41.720 40.800 0.029 0.000 0.984 238 D HN 0.245 nan 8.370 nan 0.000 0.505 239 R N 0.897 121.410 120.500 0.022 0.000 2.435 239 R HA 0.370 4.723 4.340 0.022 0.000 0.308 239 R C 1.204 177.518 176.300 0.023 0.000 0.975 239 R CA -0.457 55.646 56.100 0.004 0.000 0.867 239 R CB 1.314 31.588 30.300 -0.042 0.000 1.171 239 R HN -0.093 nan 8.270 nan 0.000 0.470 240 L N 2.382 123.633 121.223 0.047 0.000 1.990 240 L HA -0.229 4.124 4.340 0.022 0.000 0.213 240 L C 1.124 177.996 176.870 0.004 0.000 1.072 240 L CA 1.659 56.532 54.840 0.055 0.000 0.755 240 L CB -0.082 42.059 42.059 0.137 0.000 0.889 240 L HN 0.610 nan 8.230 nan 0.000 0.432 241 E N -1.211 118.985 120.200 -0.005 0.000 2.511 241 E HA -0.049 4.314 4.350 0.022 0.000 0.196 241 E C 1.447 178.036 176.600 -0.018 0.000 1.066 241 E CA 0.687 57.066 56.400 -0.035 0.000 0.871 241 E CB 0.095 29.780 29.700 -0.025 0.000 0.863 241 E HN 0.423 nan 8.360 nan 0.000 0.520 242 T N -0.532 114.019 114.554 -0.005 0.000 3.393 242 T HA 0.014 4.377 4.350 0.022 0.000 0.231 242 T C 1.010 175.740 174.700 0.049 0.000 0.983 242 T CA 0.204 62.301 62.100 -0.005 0.000 1.272 242 T CB -0.058 68.780 68.868 -0.050 0.000 1.214 242 T HN 0.016 nan 8.240 nan 0.000 0.368 243 D N 1.631 122.058 120.400 0.046 0.000 2.103 243 D HA -0.010 4.643 4.640 0.022 0.000 0.199 243 D C 2.098 178.496 176.300 0.162 0.000 0.978 243 D CA 0.888 54.951 54.000 0.104 0.000 0.829 243 D CB -0.007 40.827 40.800 0.058 0.000 0.981 243 D HN 0.177 nan 8.370 nan 0.000 0.464 244 I N 1.196 121.833 120.570 0.111 0.000 2.163 244 I HA -0.175 4.009 4.170 0.022 0.000 0.240 244 I C 2.588 178.817 176.117 0.186 0.000 1.081 244 I CA 0.551 61.925 61.300 0.122 0.000 1.353 244 I CB -1.208 36.861 38.000 0.114 0.000 1.054 244 I HN 0.013 nan 8.210 nan 0.000 0.407 245 L N 0.903 122.208 121.223 0.137 0.000 2.013 245 L HA -0.263 4.091 4.340 0.022 0.000 0.212 245 L C 2.502 179.458 176.870 0.143 0.000 1.073 245 L CA 1.799 56.706 54.840 0.113 0.000 0.753 245 L CB -1.154 40.924 42.059 0.031 0.000 0.890 245 L HN 0.161 nan 8.230 nan 0.000 0.432 246 F N 0.457 120.402 119.950 -0.009 0.000 2.091 246 F HA -0.142 4.398 4.527 0.022 0.000 0.299 246 F C 2.214 177.956 175.800 -0.096 0.000 1.103 246 F CA 1.924 59.899 58.000 -0.042 0.000 1.228 246 F CB -1.103 37.877 39.000 -0.033 0.000 0.984 246 F HN 0.151 nan 8.300 nan 0.000 0.477 247 G N -0.648 108.078 108.800 -0.124 0.000 2.459 247 G HA2 -0.280 3.694 3.960 0.022 0.000 0.217 247 G HA3 -0.280 3.694 3.960 0.022 0.000 0.217 247 G C 1.677 176.371 174.900 -0.344 0.000 1.183 247 G CA 1.094 45.996 45.100 -0.331 0.000 0.776 247 G HN 0.484 nan 8.290 nan 0.000 0.552 248 H N 0.775 119.761 119.070 -0.140 0.000 2.319 248 H HA -0.045 4.525 4.556 0.022 0.000 0.297 248 H C 2.868 178.086 175.328 -0.182 0.000 1.097 248 H CA 1.571 57.555 56.048 -0.106 0.000 1.285 248 H CB -0.081 29.641 29.762 -0.066 0.000 1.368 248 H HN 0.309 nan 8.280 nan 0.000 0.495 249 R N -0.273 120.178 120.500 -0.083 0.000 2.159 249 R HA -0.086 4.267 4.340 0.022 0.000 0.237 249 R C 2.011 178.114 176.300 -0.328 0.000 1.131 249 R CA 1.222 57.224 56.100 -0.163 0.000 0.982 249 R CB -0.032 30.199 30.300 -0.115 0.000 0.868 249 R HN 0.259 nan 8.270 nan 0.000 0.453 250 C N -0.130 118.827 119.300 -0.572 0.000 2.906 250 C HA 0.364 4.837 4.460 0.022 0.000 0.274 250 C C 1.082 175.690 174.990 -0.637 0.000 1.257 250 C CA -0.080 58.419 59.018 -0.865 0.000 1.695 250 C CB -0.746 25.962 27.740 -1.719 0.000 1.958 250 C HN 0.748 nan 8.230 nan 0.000 0.619 254 T N -0.013 114.441 114.554 -0.166 0.000 2.824 254 T HA 0.800 5.164 4.350 0.022 0.000 0.280 254 T C -0.372 174.398 174.700 0.118 0.000 0.995 254 T CA -0.784 61.312 62.100 -0.006 0.000 1.009 254 T CB 1.331 70.185 68.868 -0.023 0.000 0.955 254 T HN 0.386 nan 8.240 nan 0.000 0.452 255 V N 4.095 124.066 119.914 0.095 0.000 2.444 255 V HA 0.477 4.611 4.120 0.022 0.000 0.294 255 V C -0.398 175.774 176.094 0.131 0.000 1.022 255 V CA -0.954 61.438 62.300 0.152 0.000 0.850 255 V CB 1.336 33.219 31.823 0.100 0.000 0.992 255 V HN 0.957 nan 8.190 nan 0.000 0.426 256 L N 4.578 125.907 121.223 0.177 0.000 2.292 256 L HA 0.721 5.074 4.340 0.022 0.000 0.284 256 L C 0.261 177.238 176.870 0.178 0.000 1.065 256 L CA 0.819 55.752 54.840 0.155 0.000 0.806 256 L CB 1.758 43.908 42.059 0.151 0.000 1.175 256 L HN 0.754 nan 8.230 nan 0.000 0.431 257 T N 4.779 119.414 114.554 0.136 0.000 2.895 257 T HA 0.477 4.840 4.350 0.022 0.000 0.283 257 T C 0.545 175.313 174.700 0.113 0.000 1.014 257 T CA -0.537 61.644 62.100 0.135 0.000 1.037 257 T CB 0.708 69.645 68.868 0.115 0.000 1.006 257 T HN 0.627 nan 8.240 nan 0.000 0.468 258 L N 3.687 124.980 121.223 0.117 0.000 2.791 258 L HA 0.232 4.586 4.340 0.022 0.000 0.239 258 L C 1.856 178.773 176.870 0.077 0.000 1.203 258 L CA -0.158 54.737 54.840 0.092 0.000 1.002 258 L CB -0.070 42.048 42.059 0.099 0.000 1.295 258 L HN 0.777 nan 8.230 nan 0.000 0.504 259 T N -3.722 110.877 114.554 0.075 0.000 3.144 259 T HA 0.309 4.673 4.350 0.022 0.000 0.249 259 T C 0.921 175.660 174.700 0.065 0.000 1.089 259 T CA 0.278 62.419 62.100 0.068 0.000 0.989 259 T CB 0.569 69.476 68.868 0.065 0.000 0.992 259 T HN 0.310 nan 8.240 nan 0.000 0.540 260 G N 0.606 109.445 108.800 0.065 0.000 3.291 260 G HA2 0.470 4.443 3.960 0.022 0.000 0.173 260 G HA3 0.470 4.443 3.960 0.022 0.000 0.173 260 G C 0.587 175.537 174.900 0.083 0.000 1.099 260 G CA -0.032 45.109 45.100 0.068 0.000 0.794 260 G HN 0.021 nan 8.290 nan 0.000 0.651 261 V N 0.744 120.703 119.914 0.076 0.000 2.323 261 V HA 0.044 4.177 4.120 0.022 0.000 0.244 261 V C 1.551 177.702 176.094 0.095 0.000 1.041 261 V CA 1.563 63.922 62.300 0.098 0.000 1.025 261 V CB -0.336 31.492 31.823 0.009 0.000 0.656 261 V HN 0.397 nan 8.190 nan 0.000 0.451 262 S N 0.401 116.138 115.700 0.062 0.000 2.601 262 S HA 0.444 4.927 4.470 0.022 0.000 0.271 262 S C 0.054 174.680 174.600 0.045 0.000 1.305 262 S CA -0.558 57.678 58.200 0.060 0.000 1.022 262 S CB 0.818 64.054 63.200 0.060 0.000 0.940 262 S HN 0.275 nan 8.310 nan 0.000 0.525 263 R N 1.177 121.692 120.500 0.025 0.000 2.668 263 R HA 0.318 4.672 4.340 0.022 0.000 0.279 263 R C 0.911 177.181 176.300 -0.049 0.000 0.976 263 R CA -0.860 55.236 56.100 -0.006 0.000 0.978 263 R CB 0.643 30.939 30.300 -0.008 0.000 1.133 263 R HN 0.515 nan 8.270 nan 0.000 0.484 264 L N 2.699 123.862 121.223 -0.100 0.000 2.079 264 L HA -0.196 4.157 4.340 0.022 0.000 0.210 264 L C 2.124 178.898 176.870 -0.160 0.000 1.081 264 L CA 2.117 56.831 54.840 -0.210 0.000 0.752 264 L CB -0.562 41.307 42.059 -0.316 0.000 0.896 264 L HN 0.814 nan 8.230 nan 0.000 0.433 265 E N -0.826 119.309 120.200 -0.109 0.000 2.110 265 E HA -0.255 4.108 4.350 0.022 0.000 0.193 265 E C 1.723 178.257 176.600 -0.111 0.000 0.988 265 E CA 1.506 57.849 56.400 -0.095 0.000 0.804 265 E CB -0.526 29.131 29.700 -0.072 0.000 0.745 265 E HN 0.679 nan 8.360 nan 0.000 0.458 266 E N 1.130 121.264 120.200 -0.109 0.000 2.077 266 E HA -0.186 4.177 4.350 0.022 0.000 0.193 266 E C 2.252 178.762 176.600 -0.149 0.000 0.989 266 E CA 1.114 57.411 56.400 -0.172 0.000 0.800 266 E CB -0.241 29.391 29.700 -0.113 0.000 0.746 266 E HN 0.459 nan 8.360 nan 0.000 0.452 267 A N 1.447 124.252 122.820 -0.026 0.000 1.908 267 A HA -0.283 4.050 4.320 0.022 0.000 0.218 267 A C 2.116 179.714 177.584 0.023 0.000 1.181 267 A CA 1.652 53.728 52.037 0.064 0.000 0.627 267 A CB -0.510 18.495 19.000 0.008 0.000 0.818 267 A HN 0.180 nan 8.150 nan 0.000 0.445 268 Q N -0.685 119.084 119.800 -0.052 0.000 2.084 268 Q HA -0.073 4.281 4.340 0.022 0.000 0.202 268 Q C 2.457 178.423 176.000 -0.057 0.000 0.978 268 Q CA 1.378 57.151 55.803 -0.050 0.000 0.844 268 Q CB -0.424 28.275 28.738 -0.066 0.000 0.898 268 Q HN 0.684 nan 8.270 nan 0.000 0.426 269 A N 0.357 123.112 122.820 -0.107 0.000 1.883 269 A HA -0.235 4.098 4.320 0.022 0.000 0.217 269 A C 1.803 179.317 177.584 -0.117 0.000 1.186 269 A CA 1.457 53.407 52.037 -0.145 0.000 0.624 269 A CB -1.144 17.717 19.000 -0.230 0.000 0.822 269 A HN 0.474 nan 8.150 nan 0.000 0.444 270 Y N -0.607 119.644 120.300 -0.082 0.000 2.193 270 Y HA -0.225 4.336 4.550 0.017 0.000 0.285 270 Y C 2.412 178.214 175.900 -0.163 0.000 1.166 270 Y CA 1.098 59.132 58.100 -0.111 0.000 1.181 270 Y CB -0.168 38.231 38.460 -0.102 0.000 0.976 270 Y HN 0.275 nan 8.280 nan 0.000 0.520 271 L N -0.475 120.761 121.223 0.022 0.000 1.994 271 L HA -0.282 4.071 4.340 0.022 0.000 0.208 271 L C 2.657 179.471 176.870 -0.094 0.000 1.071 271 L CA 1.557 56.355 54.840 -0.072 0.000 0.745 271 L CB -0.774 41.269 42.059 -0.026 0.000 0.892 271 L HN 0.295 nan 8.230 nan 0.000 0.431 272 A N -0.234 122.553 122.820 -0.054 0.000 1.948 272 A HA -0.235 4.099 4.320 0.022 0.000 0.220 272 A C 2.128 179.678 177.584 -0.057 0.000 1.177 272 A CA 1.947 53.955 52.037 -0.048 0.000 0.636 272 A CB -0.748 18.226 19.000 -0.044 0.000 0.815 272 A HN 0.564 nan 8.150 nan 0.000 0.449 273 A N -1.666 121.119 122.820 -0.059 0.000 2.278 273 A HA 0.427 4.761 4.320 0.022 0.000 0.212 273 A C 1.729 179.256 177.584 -0.095 0.000 1.213 273 A CA 1.078 53.085 52.037 -0.050 0.000 0.840 273 A CB -1.154 17.839 19.000 -0.011 0.000 0.866 273 A HN 1.929 nan 8.150 nan 0.000 0.489 274 G N -0.289 108.389 108.800 -0.205 0.000 2.258 274 G HA2 -0.297 3.676 3.960 0.022 0.000 0.274 274 G HA3 -0.297 3.676 3.960 0.022 0.000 0.274 274 G C 0.097 174.722 174.900 -0.458 0.000 1.021 274 G CA 0.481 45.325 45.100 -0.427 0.000 0.798 274 G HN 0.697 nan 8.290 nan 0.000 0.507 275 Q N 0.102 119.717 119.800 -0.308 0.000 2.844 275 Q HA 0.221 4.575 4.340 0.022 0.000 0.235 275 Q C 1.012 176.815 176.000 -0.327 0.000 1.336 275 Q CA -0.569 55.095 55.803 -0.231 0.000 1.026 275 Q CB 0.142 28.811 28.738 -0.114 0.000 1.513 275 Q HN 0.632 nan 8.270 nan 0.000 0.577 276 H N 0.679 119.628 119.070 -0.201 0.000 2.491 276 H HA -0.078 4.492 4.556 0.023 0.000 0.290 276 H C 0.578 175.570 175.328 -0.559 0.000 1.050 276 H CA 0.947 56.825 56.048 -0.284 0.000 1.309 276 H CB 0.567 30.192 29.762 -0.229 0.000 1.392 276 H HN 0.493 nan 8.280 nan 0.000 0.554 277 D N 0.360 120.481 120.400 -0.465 0.000 2.323 277 D HA 0.001 4.654 4.640 0.022 0.000 0.209 277 D C 1.637 177.642 176.300 -0.492 0.000 0.973 277 D CA 0.266 53.829 54.000 -0.728 0.000 0.874 277 D CB 0.283 40.873 40.800 -0.350 0.000 0.930 277 D HN 0.327 nan 8.370 nan 0.000 0.521 278 L N 0.430 121.393 121.223 -0.434 0.000 2.653 278 L HA 0.163 4.517 4.340 0.022 0.000 0.231 278 L C -0.112 176.617 176.870 -0.235 0.000 1.153 278 L CA -0.074 54.498 54.840 -0.447 0.000 0.933 278 L CB 0.732 42.152 42.059 -1.066 0.000 1.175 278 L HN -0.271 nan 8.230 nan 0.000 0.473 279 V N 1.438 121.275 119.914 -0.128 0.000 2.417 279 V HA 0.357 4.491 4.120 0.022 0.000 0.291 279 V C -2.104 174.067 176.094 0.128 0.000 1.024 279 V CA -1.744 60.559 62.300 0.005 0.000 0.861 279 V CB 1.571 33.369 31.823 -0.043 0.000 0.985 279 V HN -0.023 nan 8.190 nan 0.000 0.436 280 P HA 0.231 nan 4.420 nan 0.000 0.275 280 P C 0.018 177.304 177.300 -0.023 0.000 1.228 280 P CA -0.063 63.089 63.100 0.088 0.000 0.786 280 P CB 0.996 32.775 31.700 0.132 0.000 0.927 281 H N 0.889 119.890 119.070 -0.115 0.000 2.353 281 H HA -0.029 4.540 4.556 0.022 0.000 0.300 281 H C 0.177 175.190 175.328 -0.525 0.000 1.090 281 H CA 1.996 57.818 56.048 -0.377 0.000 1.327 281 H CB -0.446 28.993 29.762 -0.538 0.000 1.383 281 H HN 0.451 nan 8.280 nan 0.000 0.508 282 Y N -1.688 118.725 120.300 0.188 0.000 2.609 282 Y HA 0.372 4.936 4.550 0.023 0.000 0.342 282 Y C -0.797 175.225 175.900 0.203 0.000 1.058 282 Y CA -1.810 56.370 58.100 0.133 0.000 1.055 282 Y CB 1.404 39.889 38.460 0.042 0.000 1.292 282 Y HN 0.009 nan 8.280 nan 0.000 0.476 283 Y N -0.853 119.583 120.300 0.227 0.000 2.609 283 Y HA 0.888 5.452 4.550 0.023 0.000 0.342 283 Y C -1.510 174.457 175.900 0.111 0.000 1.058 283 Y CA -1.760 56.423 58.100 0.140 0.000 1.055 283 Y CB 1.329 39.850 38.460 0.102 0.000 1.292 283 Y HN 0.486 nan 8.280 nan 0.000 0.476 284 V N -1.138 118.892 119.914 0.194 0.000 3.049 284 V HA 0.483 4.616 4.120 0.022 0.000 0.309 284 V C 0.482 176.693 176.094 0.195 0.000 1.148 284 V CA -0.515 61.838 62.300 0.087 0.000 0.990 284 V CB 1.833 33.690 31.823 0.057 0.000 1.039 284 V HN 1.114 nan 8.190 nan 0.000 0.430 285 E N 1.938 122.227 120.200 0.147 0.000 2.047 285 E HA -0.034 4.330 4.350 0.022 0.000 0.191 285 E C 0.890 177.558 176.600 0.112 0.000 0.987 285 E CA 1.626 58.112 56.400 0.144 0.000 0.799 285 E CB 0.183 29.947 29.700 0.107 0.000 0.752 285 E HN 1.101 nan 8.360 nan 0.000 0.449 286 S N -1.246 114.510 115.700 0.093 0.000 2.607 286 S HA 0.200 4.684 4.470 0.022 0.000 0.273 286 S C 0.817 175.471 174.600 0.090 0.000 1.148 286 S CA -0.477 57.776 58.200 0.088 0.000 0.833 286 S CB 0.873 64.118 63.200 0.075 0.000 1.130 286 S HN 0.319 nan 8.310 nan 0.000 0.470 287 I N -0.329 120.303 120.570 0.103 0.000 2.916 287 I HA 0.198 4.381 4.170 0.022 0.000 0.267 287 I C 2.049 178.228 176.117 0.103 0.000 1.263 287 I CA 0.996 62.372 61.300 0.127 0.000 1.471 287 I CB -0.715 37.397 38.000 0.187 0.000 1.089 287 I HN 0.665 nan 8.210 nan 0.000 0.468 288 A N 1.771 124.639 122.820 0.080 0.000 2.024 288 A HA -0.214 4.120 4.320 0.022 0.000 0.220 288 A C 1.837 179.451 177.584 0.049 0.000 1.164 288 A CA 2.035 54.109 52.037 0.061 0.000 0.643 288 A CB -0.616 18.414 19.000 0.050 0.000 0.806 288 A HN 0.518 nan 8.150 nan 0.000 0.451 289 D N -0.116 120.312 120.400 0.046 0.000 2.312 289 D HA -0.035 4.618 4.640 0.022 0.000 0.211 289 D C 1.696 178.005 176.300 0.016 0.000 0.964 289 D CA 0.659 54.674 54.000 0.025 0.000 0.877 289 D CB -0.179 40.631 40.800 0.017 0.000 0.924 289 D HN 0.508 nan 8.370 nan 0.000 0.515 290 L N 0.534 121.779 121.223 0.036 0.000 2.291 290 L HA -0.068 4.285 4.340 0.022 0.000 0.214 290 L C 2.317 179.204 176.870 0.029 0.000 1.120 290 L CA 0.733 55.589 54.840 0.027 0.000 0.799 290 L CB -0.524 41.574 42.059 0.065 0.000 0.925 290 L HN -0.055 nan 8.230 nan 0.000 0.446 291 T N 0.068 114.646 114.554 0.040 0.000 2.720 291 T HA -0.210 4.154 4.350 0.022 0.000 0.268 291 T C 1.621 176.331 174.700 0.018 0.000 1.037 291 T CA 1.725 63.847 62.100 0.037 0.000 1.144 291 T CB -0.279 68.612 68.868 0.038 0.000 0.864 291 T HN 0.598 nan 8.240 nan 0.000 0.444 292 E N 1.218 121.423 120.200 0.008 0.000 2.401 292 E HA -0.033 4.330 4.350 0.022 0.000 0.199 292 E C 2.164 178.758 176.600 -0.011 0.000 1.023 292 E CA 0.913 57.312 56.400 -0.001 0.000 0.859 292 E CB -0.511 29.186 29.700 -0.005 0.000 0.780 292 E HN 0.525 nan 8.360 nan 0.000 0.523 293 G N 1.057 109.848 108.800 -0.017 0.000 2.920 293 G HA2 0.117 4.091 3.960 0.022 0.000 0.208 293 G HA3 0.117 4.091 3.960 0.022 0.000 0.208 293 G C 0.709 175.597 174.900 -0.021 0.000 1.159 293 G CA -0.204 44.878 45.100 -0.029 0.000 0.784 293 G HN 0.036 nan 8.290 nan 0.000 0.535 294 L N 0.000 121.219 121.223 -0.006 0.000 2.949 294 L HA 0.000 4.353 4.340 0.022 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 0.014 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502