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 3ehz_1_D DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.159 177.300 -0.236 0.000 1.155 7 P CA 0.000 63.117 63.100 0.029 0.000 0.800 7 P CB 0.000 31.737 31.700 0.062 0.000 0.726 8 P HA 0.252 nan 4.420 nan 0.000 0.278 8 P C -2.365 174.444 177.300 -0.818 0.000 1.238 8 P CA -1.643 60.679 63.100 -1.297 0.000 0.794 8 P CB -0.039 31.227 31.700 -0.724 0.000 0.955 9 P HA 0.118 nan 4.420 nan 0.000 0.265 9 P C 0.250 177.378 177.300 -0.286 0.000 1.222 9 P CA 0.367 63.215 63.100 -0.420 0.000 0.767 9 P CB 0.178 31.698 31.700 -0.300 0.000 0.801 10 I N 2.491 122.947 120.570 -0.190 0.000 2.618 10 I HA 0.291 4.466 4.170 0.010 0.000 0.284 10 I C 0.924 176.982 176.117 -0.098 0.000 1.146 10 I CA 0.325 61.546 61.300 -0.132 0.000 1.425 10 I CB 0.214 38.157 38.000 -0.096 0.000 1.383 10 I HN 0.398 nan 8.210 nan 0.000 0.562 11 A N 4.836 127.605 122.820 -0.084 0.000 2.587 11 A HA 0.453 4.779 4.320 0.010 0.000 0.293 11 A C -0.207 177.349 177.584 -0.048 0.000 1.087 11 A CA -0.709 51.291 52.037 -0.062 0.000 0.692 11 A CB 1.323 20.284 19.000 -0.065 0.000 1.291 11 A HN 0.703 nan 8.150 nan 0.000 0.407 12 D N 0.174 120.553 120.400 -0.035 0.000 2.346 12 D HA 0.147 4.793 4.640 0.010 0.000 0.206 12 D C 0.178 176.463 176.300 -0.025 0.000 1.001 12 D CA 0.903 54.886 54.000 -0.029 0.000 0.871 12 D CB 0.719 41.505 40.800 -0.023 0.000 0.943 12 D HN 0.507 nan 8.370 nan 0.000 0.518 13 E N -0.487 119.699 120.200 -0.025 0.000 2.368 13 E HA 0.351 4.707 4.350 0.010 0.000 0.257 13 E C -2.611 173.978 176.600 -0.019 0.000 1.022 13 E CA -1.675 54.713 56.400 -0.020 0.000 0.886 13 E CB 0.099 29.790 29.700 -0.015 0.000 1.740 13 E HN -0.252 nan 8.360 nan 0.000 0.456 14 P HA 0.027 nan 4.420 nan 0.000 0.260 14 P C -0.417 176.886 177.300 0.004 0.000 1.185 14 P CA -0.043 63.053 63.100 -0.007 0.000 0.763 14 P CB 0.049 31.746 31.700 -0.005 0.000 0.776 15 L N 4.822 126.049 121.223 0.008 0.000 2.361 15 L HA 0.214 4.560 4.340 0.010 0.000 0.278 15 L C 0.042 176.947 176.870 0.058 0.000 1.113 15 L CA 0.681 55.542 54.840 0.035 0.000 0.849 15 L CB 0.082 42.155 42.059 0.025 0.000 1.155 15 L HN 0.218 nan 8.230 nan 0.000 0.452 16 T N 5.454 120.056 114.554 0.081 0.000 2.728 16 T HA 0.412 4.768 4.350 0.010 0.000 0.296 16 T C -0.285 174.501 174.700 0.144 0.000 0.940 16 T CA -0.298 61.853 62.100 0.086 0.000 1.013 16 T CB 0.321 69.230 68.868 0.068 0.000 0.912 16 T HN 0.402 nan 8.240 nan 0.000 0.484 17 V N 5.858 125.840 119.914 0.114 0.000 2.465 17 V HA 0.367 4.492 4.120 0.010 0.000 0.279 17 V C 0.393 176.567 176.094 0.133 0.000 1.045 17 V CA -1.001 61.386 62.300 0.144 0.000 0.938 17 V CB 1.176 33.011 31.823 0.020 0.000 0.986 17 V HN 0.739 nan 8.190 nan 0.000 0.467 18 N N 3.106 121.916 118.700 0.183 0.000 2.501 18 N HA 0.340 5.086 4.740 0.010 0.000 0.245 18 N C 0.081 175.690 175.510 0.165 0.000 0.974 18 N CA -0.175 52.965 53.050 0.149 0.000 0.941 18 N CB 1.997 40.566 38.487 0.137 0.000 1.122 18 N HN 0.891 nan 8.380 nan 0.000 0.507 19 T N -0.985 113.661 114.554 0.154 0.000 2.927 19 T HA 0.833 5.189 4.350 0.010 0.000 0.281 19 T C 0.457 175.297 174.700 0.234 0.000 0.998 19 T CA -0.871 61.337 62.100 0.181 0.000 1.019 19 T CB 1.960 70.931 68.868 0.172 0.000 1.061 19 T HN 0.382 nan 8.240 nan 0.000 0.518 20 G N 0.881 109.828 108.800 0.246 0.000 2.682 20 G HA2 0.508 4.474 3.960 0.010 0.000 0.300 20 G HA3 0.508 4.474 3.960 0.010 0.000 0.300 20 G C -1.305 173.750 174.900 0.258 0.000 1.396 20 G CA -0.922 44.356 45.100 0.297 0.000 1.104 20 G HN 0.885 nan 8.290 nan 0.000 0.587 21 I N 1.519 122.237 120.570 0.246 0.000 2.441 21 I HA 0.408 4.584 4.170 0.010 0.000 0.295 21 I C -1.099 175.358 176.117 0.566 0.000 0.994 21 I CA -1.067 60.436 61.300 0.338 0.000 1.144 21 I CB 2.255 40.341 38.000 0.144 0.000 1.314 21 I HN 0.558 nan 8.210 nan 0.000 0.445 22 Y N 6.828 127.369 120.300 0.402 0.000 2.447 22 Y HA 0.467 5.023 4.550 0.010 0.000 0.325 22 Y C -0.589 175.398 175.900 0.145 0.000 0.976 22 Y CA -0.696 57.602 58.100 0.330 0.000 1.280 22 Y CB 0.898 39.573 38.460 0.358 0.000 1.104 22 Y HN 0.398 nan 8.280 nan 0.000 0.486 23 L N 7.531 128.615 121.223 -0.230 0.000 2.513 23 L HA 0.031 4.377 4.340 0.010 0.000 0.272 23 L C 0.639 177.267 176.870 -0.403 0.000 1.187 23 L CA 0.725 55.356 54.840 -0.348 0.000 0.895 23 L CB 0.531 42.315 42.059 -0.458 0.000 1.147 23 L HN 0.801 nan 8.230 nan 0.000 0.483 24 I N 0.553 120.963 120.570 -0.267 0.000 3.300 24 I HA 0.132 4.308 4.170 0.010 0.000 0.279 24 I C 0.521 176.571 176.117 -0.112 0.000 1.172 24 I CA 0.490 61.678 61.300 -0.187 0.000 1.431 24 I CB 0.419 38.282 38.000 -0.229 0.000 1.240 24 I HN 0.548 nan 8.210 nan 0.000 0.453 25 E N 0.052 120.202 120.200 -0.083 0.000 2.314 25 E HA 0.427 4.783 4.350 0.010 0.000 0.272 25 E C -1.690 174.965 176.600 0.092 0.000 0.884 25 E CA -0.390 56.046 56.400 0.060 0.000 0.753 25 E CB 2.787 32.563 29.700 0.128 0.000 1.213 25 E HN -0.023 nan 8.360 nan 0.000 0.432 26 C N 2.688 122.085 119.300 0.162 0.000 2.563 26 C HA 0.867 5.333 4.460 0.010 0.000 0.314 26 C C -1.160 173.972 174.990 0.236 0.000 1.199 26 C CA -0.568 58.498 59.018 0.079 0.000 1.564 26 C CB 0.038 27.776 27.740 -0.004 0.000 2.173 26 C HN 0.784 nan 8.230 nan 0.000 0.485 27 Y N -1.144 119.163 120.300 0.013 0.000 2.774 27 Y HA 0.552 5.108 4.550 0.010 0.000 0.346 27 Y C 0.075 175.979 175.900 0.005 0.000 1.222 27 Y CA -0.755 57.328 58.100 -0.028 0.000 1.088 27 Y CB 0.116 38.540 38.460 -0.059 0.000 1.354 27 Y HN 0.552 nan 8.280 nan 0.000 0.455 28 S N 0.656 116.449 115.700 0.155 0.000 3.628 28 S HA -0.223 4.253 4.470 0.010 0.000 0.373 28 S C -0.496 174.141 174.600 0.061 0.000 0.968 28 S CA 0.780 59.043 58.200 0.105 0.000 1.215 28 S CB -1.201 62.083 63.200 0.140 0.000 0.912 28 S HN 0.789 nan 8.310 nan 0.000 0.495 29 L N 2.083 123.351 121.223 0.075 0.000 2.433 29 L HA 0.210 4.556 4.340 0.010 0.000 0.284 29 L C 0.185 177.145 176.870 0.150 0.000 1.120 29 L CA -0.101 54.777 54.840 0.064 0.000 0.879 29 L CB 0.338 42.316 42.059 -0.134 0.000 1.232 29 L HN 0.156 nan 8.230 nan 0.000 0.454 30 D N 4.147 124.624 120.400 0.129 0.000 2.411 30 D HA 0.023 4.669 4.640 0.010 0.000 0.225 30 D C 0.574 176.982 176.300 0.180 0.000 1.156 30 D CA -0.073 54.009 54.000 0.137 0.000 0.874 30 D CB 1.022 41.876 40.800 0.089 0.000 1.034 30 D HN 0.611 nan 8.370 nan 0.000 0.502 31 D N 2.720 123.266 120.400 0.243 0.000 2.117 31 D HA -0.143 4.503 4.640 0.010 0.000 0.197 31 D C 1.669 178.089 176.300 0.199 0.000 0.987 31 D CA 0.748 54.954 54.000 0.344 0.000 0.829 31 D CB 0.601 41.638 40.800 0.394 0.000 0.961 31 D HN 0.366 nan 8.370 nan 0.000 0.460 32 K N 0.897 121.341 120.400 0.072 0.000 2.032 32 K HA -0.112 4.214 4.320 0.010 0.000 0.209 32 K C 2.078 178.704 176.600 0.044 0.000 1.048 32 K CA 0.961 57.249 56.287 0.002 0.000 0.927 32 K CB -0.322 32.171 32.500 -0.010 0.000 0.712 32 K HN 0.042 nan 8.250 nan 0.000 0.441 33 A N 0.601 123.462 122.820 0.069 0.000 1.970 33 A HA -0.090 4.236 4.320 0.010 0.000 0.216 33 A C 0.203 177.843 177.584 0.094 0.000 1.170 33 A CA 0.817 52.893 52.037 0.065 0.000 0.645 33 A CB -0.020 19.010 19.000 0.051 0.000 0.816 33 A HN 0.470 nan 8.150 nan 0.000 0.447 34 E N -0.185 120.098 120.200 0.138 0.000 2.305 34 E HA -0.127 4.229 4.350 0.010 0.000 0.242 34 E C -0.310 176.363 176.600 0.122 0.000 1.143 34 E CA 0.658 57.152 56.400 0.156 0.000 0.716 34 E CB -2.467 27.332 29.700 0.164 0.000 1.255 34 E HN 0.837 nan 8.360 nan 0.000 0.391 35 T N -2.037 112.589 114.554 0.121 0.000 2.923 35 T HA 0.743 5.099 4.350 0.010 0.000 0.311 35 T C -0.490 174.306 174.700 0.160 0.000 1.183 35 T CA -0.992 61.170 62.100 0.104 0.000 1.020 35 T CB 1.843 70.720 68.868 0.014 0.000 1.165 35 T HN 0.252 nan 8.240 nan 0.000 0.482 36 F N -0.618 119.255 119.950 -0.129 0.000 2.679 36 F HA 0.913 5.446 4.527 0.010 0.000 0.341 36 F C -0.897 174.753 175.800 -0.251 0.000 1.095 36 F CA -1.644 56.237 58.000 -0.198 0.000 1.004 36 F CB 1.367 40.217 39.000 -0.250 0.000 1.388 36 F HN 0.655 nan 8.300 nan 0.000 0.505 37 K N 1.424 121.561 120.400 -0.438 0.000 2.426 37 K HA 0.654 4.980 4.320 0.010 0.000 0.254 37 K C -1.774 174.328 176.600 -0.830 0.000 0.936 37 K CA -0.953 54.895 56.287 -0.731 0.000 0.801 37 K CB 2.564 34.564 32.500 -0.832 0.000 1.139 37 K HN 0.645 nan 8.250 nan 0.000 0.424 38 V N 2.638 122.204 119.914 -0.579 0.000 2.715 38 V HA 0.478 4.604 4.120 0.010 0.000 0.310 38 V C -1.469 174.434 176.094 -0.317 0.000 1.054 38 V CA -0.635 61.451 62.300 -0.356 0.000 0.928 38 V CB 1.938 33.657 31.823 -0.175 0.000 1.007 38 V HN 0.792 nan 8.190 nan 0.000 0.437 39 N N 4.403 122.952 118.700 -0.252 0.000 2.531 39 N HA 0.794 5.540 4.740 0.010 0.000 0.268 39 N C -0.669 174.545 175.510 -0.493 0.000 1.023 39 N CA 0.320 53.160 53.050 -0.351 0.000 0.896 39 N CB 1.662 40.083 38.487 -0.109 0.000 1.233 39 N HN 1.015 nan 8.380 nan 0.000 0.512 40 A N 1.951 124.224 122.820 -0.911 0.000 2.475 40 A HA 0.763 5.089 4.320 0.010 0.000 0.281 40 A C -1.447 175.888 177.584 -0.416 0.000 1.263 40 A CA -0.476 51.192 52.037 -0.615 0.000 0.776 40 A CB 0.653 19.455 19.000 -0.330 0.000 1.347 40 A HN 0.399 nan 8.150 nan 0.000 0.443 41 F N 0.016 120.033 119.950 0.112 0.000 2.420 41 F HA 0.562 5.095 4.527 0.010 0.000 0.342 41 F C -0.106 175.966 175.800 0.453 0.000 1.113 41 F CA -1.112 57.038 58.000 0.250 0.000 1.059 41 F CB 1.677 40.811 39.000 0.224 0.000 1.128 41 F HN 0.299 nan 8.300 nan 0.000 0.475 42 L N 3.103 124.750 121.223 0.705 0.000 2.275 42 L HA 0.488 4.833 4.340 0.010 0.000 0.288 42 L C -0.343 176.720 176.870 0.321 0.000 1.046 42 L CA -0.063 55.064 54.840 0.479 0.000 0.805 42 L CB 1.046 43.352 42.059 0.411 0.000 1.193 42 L HN 0.454 nan 8.230 nan 0.000 0.426 43 S N 6.264 122.127 115.700 0.272 0.000 2.566 43 S HA 0.651 5.127 4.470 0.010 0.000 0.324 43 S C -0.480 174.284 174.600 0.274 0.000 1.081 43 S CA -0.498 57.837 58.200 0.225 0.000 1.105 43 S CB 0.563 63.860 63.200 0.161 0.000 0.981 43 S HN 0.477 nan 8.310 nan 0.000 0.464 44 L N 2.895 124.359 121.223 0.402 0.000 2.331 44 L HA 0.792 5.138 4.340 0.010 0.000 0.275 44 L C 0.093 177.242 176.870 0.465 0.000 1.022 44 L CA -0.562 54.515 54.840 0.396 0.000 0.812 44 L CB 1.849 44.109 42.059 0.335 0.000 1.257 44 L HN 0.688 nan 8.230 nan 0.000 0.435 45 S N 1.457 117.429 115.700 0.452 0.000 2.603 45 S HA 0.669 5.145 4.470 0.010 0.000 0.274 45 S C -1.498 173.375 174.600 0.455 0.000 1.168 45 S CA -0.773 57.639 58.200 0.353 0.000 0.963 45 S CB 0.961 64.246 63.200 0.142 0.000 1.078 45 S HN 0.692 nan 8.310 nan 0.000 0.477 46 W N 2.255 123.600 121.300 0.074 0.000 3.083 46 W HA 0.718 5.384 4.660 0.010 0.000 0.333 46 W C -1.161 175.387 176.519 0.049 0.000 1.217 46 W CA -1.180 56.207 57.345 0.071 0.000 1.170 46 W CB 0.997 30.528 29.460 0.119 0.000 1.437 46 W HN 0.795 nan 8.180 nan 0.000 0.557 47 K N 1.920 122.372 120.400 0.086 0.000 2.284 47 K HA 0.226 4.552 4.320 0.010 0.000 0.287 47 K C -0.890 175.728 176.600 0.030 0.000 1.081 47 K CA -0.310 55.952 56.287 -0.041 0.000 0.910 47 K CB 1.418 33.905 32.500 -0.021 0.000 1.088 47 K HN 0.459 nan 8.250 nan 0.000 0.478 48 D N 4.686 125.038 120.400 -0.080 0.000 2.514 48 D HA 0.094 4.739 4.640 0.010 0.000 0.267 48 D C 1.106 177.365 176.300 -0.068 0.000 1.165 48 D CA -0.762 53.238 54.000 -0.000 0.000 0.958 48 D CB 0.585 41.437 40.800 0.087 0.000 0.992 48 D HN 0.687 nan 8.370 nan 0.000 0.506 49 R N 1.945 122.407 120.500 -0.062 0.000 2.139 49 R HA -0.170 4.176 4.340 0.010 0.000 0.243 49 R C 1.723 177.985 176.300 -0.063 0.000 1.145 49 R CA 0.616 56.672 56.100 -0.073 0.000 0.976 49 R CB -0.430 29.837 30.300 -0.056 0.000 0.866 49 R HN 0.164 nan 8.270 nan 0.000 0.449 50 R N 1.917 122.387 120.500 -0.050 0.000 2.447 50 R HA -0.089 4.257 4.340 0.010 0.000 0.215 50 R C 0.654 176.940 176.300 -0.024 0.000 1.130 50 R CA 1.087 57.165 56.100 -0.037 0.000 1.075 50 R CB -0.221 30.054 30.300 -0.042 0.000 0.824 50 R HN 0.607 nan 8.270 nan 0.000 0.484 51 L N -4.583 116.616 121.223 -0.040 0.000 3.449 51 L HA 0.555 4.901 4.340 0.010 0.000 0.347 51 L C -0.293 176.550 176.870 -0.044 0.000 1.333 51 L CA -0.783 54.052 54.840 -0.007 0.000 0.905 51 L CB 0.305 42.353 42.059 -0.019 0.000 1.348 51 L HN -0.129 nan 8.230 nan 0.000 0.611 52 A N 1.262 124.021 122.820 -0.101 0.000 2.425 52 A HA 0.596 4.922 4.320 0.010 0.000 0.242 52 A C -0.090 177.471 177.584 -0.040 0.000 1.077 52 A CA 0.195 52.105 52.037 -0.213 0.000 0.781 52 A CB 0.063 18.969 19.000 -0.157 0.000 1.020 52 A HN 0.689 nan 8.150 nan 0.000 0.494 53 F N -0.363 119.601 119.950 0.023 0.000 2.520 53 F HA 0.381 4.913 4.527 0.010 0.000 0.371 53 F C -0.366 175.443 175.800 0.015 0.000 1.540 53 F CA -1.911 56.105 58.000 0.028 0.000 1.091 53 F CB -1.505 37.523 39.000 0.046 0.000 1.488 53 F HN 0.629 nan 8.300 nan 0.000 0.538 54 D N 0.114 120.700 120.400 0.310 0.000 3.091 54 D HA -0.223 4.423 4.640 0.010 0.000 0.215 54 D C -1.911 174.497 176.300 0.178 0.000 1.214 54 D CA 0.457 54.571 54.000 0.190 0.000 0.870 54 D CB -0.790 40.078 40.800 0.114 0.000 0.874 54 D HN 0.301 nan 8.370 nan 0.000 0.393 55 P HA -0.313 nan 4.420 nan 0.000 0.214 55 P C 1.731 179.049 177.300 0.031 0.000 1.164 55 P CA 1.515 64.689 63.100 0.122 0.000 0.942 55 P CB 0.059 31.826 31.700 0.112 0.000 0.791 56 V N 0.450 120.385 119.914 0.034 0.000 2.270 56 V HA -0.206 3.920 4.120 0.010 0.000 0.245 56 V C 2.645 178.741 176.094 0.003 0.000 1.043 56 V CA 1.815 64.122 62.300 0.012 0.000 1.014 56 V CB -1.235 30.598 31.823 0.016 0.000 0.645 56 V HN 0.027 nan 8.190 nan 0.000 0.447 57 R N 1.302 121.811 120.500 0.016 0.000 2.185 57 R HA -0.105 4.241 4.340 0.010 0.000 0.247 57 R C 1.037 177.332 176.300 -0.008 0.000 1.159 57 R CA 1.554 57.660 56.100 0.011 0.000 0.988 57 R CB -0.665 29.652 30.300 0.028 0.000 0.871 57 R HN 0.743 nan 8.270 nan 0.000 0.458 58 S N -3.430 112.253 115.700 -0.029 0.000 2.615 58 S HA 0.473 4.948 4.470 0.010 0.000 0.268 58 S C 0.435 174.965 174.600 -0.117 0.000 1.146 58 S CA -0.139 58.025 58.200 -0.061 0.000 0.818 58 S CB 1.246 64.413 63.200 -0.055 0.000 1.111 58 S HN 0.385 nan 8.310 nan 0.000 0.465 59 G N 0.673 109.394 108.800 -0.131 0.000 2.660 59 G HA2 -0.100 3.866 3.960 0.010 0.000 0.338 59 G HA3 -0.100 3.866 3.960 0.010 0.000 0.338 59 G C 0.594 175.394 174.900 -0.168 0.000 1.336 59 G CA 2.142 47.138 45.100 -0.174 0.000 0.990 59 G HN 2.222 nan 8.290 nan 0.000 0.537 60 V N -3.271 116.506 119.914 -0.227 0.000 3.271 60 V HA 0.783 4.909 4.120 0.010 0.000 0.305 60 V C 1.811 177.807 176.094 -0.164 0.000 1.303 60 V CA 0.669 62.875 62.300 -0.158 0.000 1.038 60 V CB 1.099 32.852 31.823 -0.117 0.000 1.197 60 V HN 1.086 nan 8.190 nan 0.000 0.478 61 R N -0.486 119.978 120.500 -0.060 0.000 2.083 61 R HA 0.076 4.422 4.340 0.010 0.000 0.237 61 R C -0.060 176.317 176.300 0.129 0.000 1.137 61 R CA 1.953 58.074 56.100 0.034 0.000 0.951 61 R CB -0.032 30.286 30.300 0.030 0.000 0.851 61 R HN 0.652 nan 8.270 nan 0.000 0.434 62 V N 0.762 120.710 119.914 0.058 0.000 2.841 62 V HA 0.263 4.388 4.120 0.010 0.000 0.310 62 V C -1.236 174.865 176.094 0.010 0.000 1.090 62 V CA -1.053 61.358 62.300 0.185 0.000 0.930 62 V CB 1.883 33.782 31.823 0.126 0.000 1.014 62 V HN 0.067 nan 8.190 nan 0.000 0.425 63 K N 1.665 122.152 120.400 0.144 0.000 2.274 63 K HA 0.603 4.929 4.320 0.010 0.000 0.262 63 K C -0.446 176.140 176.600 -0.025 0.000 0.961 63 K CA -0.023 56.228 56.287 -0.059 0.000 0.833 63 K CB 1.661 34.084 32.500 -0.130 0.000 1.102 63 K HN 0.733 nan 8.250 nan 0.000 0.436 64 T N 4.134 118.588 114.554 -0.167 0.000 2.845 64 T HA 0.418 4.773 4.350 0.010 0.000 0.288 64 T C -1.060 173.490 174.700 -0.251 0.000 0.980 64 T CA 0.021 62.059 62.100 -0.102 0.000 1.071 64 T CB 0.077 68.903 68.868 -0.069 0.000 0.941 64 T HN 0.382 nan 8.240 nan 0.000 0.487 65 Y N 1.149 121.486 120.300 0.062 0.000 2.562 65 Y HA 0.529 5.085 4.550 0.010 0.000 0.343 65 Y C 0.347 176.294 175.900 0.077 0.000 1.025 65 Y CA -1.178 56.967 58.100 0.074 0.000 1.082 65 Y CB 1.589 40.108 38.460 0.098 0.000 1.264 65 Y HN 0.468 nan 8.280 nan 0.000 0.478 66 E N 2.082 122.446 120.200 0.273 0.000 2.242 66 E HA 0.319 4.674 4.350 0.010 0.000 0.275 66 E C -2.011 174.712 176.600 0.205 0.000 1.002 66 E CA -2.298 54.216 56.400 0.190 0.000 0.841 66 E CB 1.240 31.021 29.700 0.135 0.000 1.109 66 E HN 0.209 nan 8.360 nan 0.000 0.394 67 P HA -0.217 nan 4.420 nan 0.000 0.219 67 P C 0.260 177.628 177.300 0.113 0.000 1.144 67 P CA 1.166 64.364 63.100 0.164 0.000 0.806 67 P CB 0.286 32.079 31.700 0.156 0.000 0.771 68 E N -0.254 120.012 120.200 0.109 0.000 2.028 68 E HA -0.112 4.244 4.350 0.010 0.000 0.190 68 E C 2.047 178.704 176.600 0.095 0.000 0.984 68 E CA 1.287 57.738 56.400 0.086 0.000 0.800 68 E CB -1.560 28.188 29.700 0.080 0.000 0.758 68 E HN 0.136 nan 8.360 nan 0.000 0.448 69 A N 3.026 125.921 122.820 0.125 0.000 1.885 69 A HA -0.186 4.140 4.320 0.010 0.000 0.215 69 A C 1.311 178.924 177.584 0.049 0.000 1.255 69 A CA 1.258 53.365 52.037 0.116 0.000 0.692 69 A CB -1.044 18.095 19.000 0.232 0.000 0.842 69 A HN 0.202 nan 8.150 nan 0.000 0.465 70 I N -2.116 118.443 120.570 -0.019 0.000 3.094 70 I HA -0.052 4.124 4.170 0.010 0.000 0.291 70 I C 0.376 176.602 176.117 0.182 0.000 1.250 70 I CA -0.583 60.732 61.300 0.025 0.000 1.401 70 I CB -0.733 37.295 38.000 0.047 0.000 1.343 70 I HN 0.652 nan 8.210 nan 0.000 0.599 71 W N 6.002 127.334 121.300 0.054 0.000 2.322 71 W HA 0.489 5.154 4.660 0.010 0.000 0.307 71 W C -0.728 175.835 176.519 0.073 0.000 1.220 71 W CA -0.537 56.832 57.345 0.039 0.000 1.210 71 W CB 0.571 30.043 29.460 0.020 0.000 1.223 71 W HN 0.203 nan 8.180 nan 0.000 0.511 72 I N 8.216 128.408 120.570 -0.630 0.000 2.460 72 I HA 0.323 4.499 4.170 0.010 0.000 0.298 72 I C -1.981 173.073 176.117 -1.771 0.000 0.989 72 I CA -2.549 58.175 61.300 -0.961 0.000 1.173 72 I CB 1.200 38.869 38.000 -0.552 0.000 1.338 72 I HN 0.296 nan 8.210 nan 0.000 0.456 73 P HA 0.168 nan 4.420 nan 0.000 0.271 73 P C -0.640 176.185 177.300 -0.791 0.000 1.220 73 P CA -0.174 62.120 63.100 -1.343 0.000 0.768 73 P CB 0.414 31.528 31.700 -0.977 0.000 0.848 74 E N 2.738 122.610 120.200 -0.546 0.000 2.029 74 E HA 0.163 4.519 4.350 0.010 0.000 0.276 74 E C -0.239 176.213 176.600 -0.247 0.000 1.163 74 E CA -0.140 56.057 56.400 -0.338 0.000 0.909 74 E CB 0.089 29.649 29.700 -0.233 0.000 1.046 74 E HN 0.285 nan 8.360 nan 0.000 0.406 75 I N 4.275 124.708 120.570 -0.229 0.000 2.330 75 I HA 0.273 4.449 4.170 0.010 0.000 0.289 75 I C 0.322 176.387 176.117 -0.086 0.000 1.001 75 I CA -0.389 60.812 61.300 -0.164 0.000 1.193 75 I CB 0.988 38.881 38.000 -0.179 0.000 1.345 75 I HN 0.343 nan 8.210 nan 0.000 0.461 76 R N 4.714 125.175 120.500 -0.064 0.000 2.604 76 R HA 0.565 4.911 4.340 0.010 0.000 0.287 76 R C -0.979 175.338 176.300 0.029 0.000 0.970 76 R CA -0.715 55.395 56.100 0.016 0.000 0.946 76 R CB 1.701 32.000 30.300 -0.003 0.000 1.127 76 R HN 0.187 nan 8.270 nan 0.000 0.473 77 F N 0.729 120.628 119.950 -0.085 0.000 2.384 77 F HA 0.097 4.630 4.527 0.010 0.000 0.338 77 F C 1.388 177.188 175.800 0.001 0.000 1.103 77 F CA -0.377 57.591 58.000 -0.055 0.000 1.157 77 F CB 1.187 40.123 39.000 -0.106 0.000 1.167 77 F HN 0.236 nan 8.300 nan 0.000 0.529 78 V N 1.755 121.788 119.914 0.199 0.000 2.341 78 V HA -0.180 3.946 4.120 0.010 0.000 0.240 78 V C 0.855 177.045 176.094 0.159 0.000 1.035 78 V CA 1.287 63.673 62.300 0.143 0.000 1.033 78 V CB -0.655 31.235 31.823 0.113 0.000 0.678 78 V HN 0.794 nan 8.190 nan 0.000 0.464 79 N N 0.851 119.707 118.700 0.260 0.000 3.303 79 N HA 0.304 5.050 4.740 0.010 0.000 0.304 79 N C -0.839 174.746 175.510 0.125 0.000 1.302 79 N CA -0.126 53.048 53.050 0.206 0.000 1.213 79 N CB 0.447 39.117 38.487 0.305 0.000 1.481 79 N HN 0.242 nan 8.380 nan 0.000 0.546 80 V N 0.599 120.562 119.914 0.081 0.000 2.914 80 V HA 0.165 4.290 4.120 0.010 0.000 0.314 80 V C 0.857 176.946 176.094 -0.008 0.000 1.084 80 V CA -0.786 61.520 62.300 0.008 0.000 0.963 80 V CB 2.142 33.962 31.823 -0.005 0.000 1.025 80 V HN 0.425 nan 8.190 nan 0.000 0.432 81 E N 2.045 122.221 120.200 -0.039 0.000 2.005 81 E HA -0.037 4.319 4.350 0.010 0.000 0.191 81 E C 0.078 176.663 176.600 -0.026 0.000 0.987 81 E CA 1.075 57.458 56.400 -0.029 0.000 0.814 81 E CB 0.169 29.845 29.700 -0.040 0.000 0.772 81 E HN 0.748 nan 8.360 nan 0.000 0.453 82 N N -0.252 118.425 118.700 -0.038 0.000 2.604 82 N HA 0.394 5.140 4.740 0.010 0.000 0.297 82 N C -0.818 174.668 175.510 -0.040 0.000 1.266 82 N CA -0.450 52.581 53.050 -0.032 0.000 0.961 82 N CB 0.755 39.223 38.487 -0.031 0.000 1.166 82 N HN 0.066 nan 8.380 nan 0.000 0.601 83 A N 0.739 123.540 122.820 -0.032 0.000 2.484 83 A HA 0.120 4.446 4.320 0.010 0.000 0.268 83 A C -0.124 177.425 177.584 -0.058 0.000 1.114 83 A CA -0.259 51.758 52.037 -0.033 0.000 0.780 83 A CB -0.500 18.489 19.000 -0.018 0.000 1.061 83 A HN 0.664 nan 8.150 nan 0.000 0.505 84 R N 2.736 123.171 120.500 -0.108 0.000 2.820 84 R HA -0.127 4.219 4.340 0.010 0.000 0.244 84 R C -0.796 175.472 176.300 -0.053 0.000 0.843 84 R CA 0.403 56.401 56.100 -0.171 0.000 1.065 84 R CB -0.011 30.104 30.300 -0.310 0.000 0.915 84 R HN 0.614 nan 8.270 nan 0.000 0.407 85 D N 2.250 122.642 120.400 -0.013 0.000 2.467 85 D HA 0.381 5.027 4.640 0.010 0.000 0.220 85 D C -0.901 175.444 176.300 0.075 0.000 1.103 85 D CA -0.143 53.871 54.000 0.023 0.000 0.886 85 D CB 1.162 41.965 40.800 0.004 0.000 1.025 85 D HN 0.636 nan 8.370 nan 0.000 0.514 86 A N 3.346 126.222 122.820 0.094 0.000 2.380 86 A HA 0.622 4.948 4.320 0.010 0.000 0.315 86 A C -0.912 176.738 177.584 0.111 0.000 1.101 86 A CA -0.768 51.355 52.037 0.144 0.000 0.771 86 A CB 1.484 20.604 19.000 0.201 0.000 1.287 86 A HN 0.379 nan 8.150 nan 0.000 0.436 87 D N 0.907 121.375 120.400 0.114 0.000 2.629 87 D HA 0.435 5.081 4.640 0.010 0.000 0.250 87 D C -0.503 175.845 176.300 0.080 0.000 1.126 87 D CA -0.112 53.939 54.000 0.086 0.000 0.852 87 D CB 1.909 42.748 40.800 0.066 0.000 1.335 87 D HN 0.208 nan 8.370 nan 0.000 0.518 88 V N 2.429 122.379 119.914 0.060 0.000 2.572 88 V HA 0.051 4.177 4.120 0.010 0.000 0.291 88 V C 1.352 177.432 176.094 -0.024 0.000 1.039 88 V CA -0.125 62.169 62.300 -0.009 0.000 1.055 88 V CB 1.512 33.357 31.823 0.036 0.000 0.969 88 V HN 0.421 nan 8.190 nan 0.000 0.482 89 V N 2.551 122.412 119.914 -0.088 0.000 2.922 89 V HA 0.234 4.360 4.120 0.010 0.000 0.242 89 V C 0.183 176.230 176.094 -0.078 0.000 1.094 89 V CA 1.110 63.378 62.300 -0.054 0.000 1.106 89 V CB 0.490 32.288 31.823 -0.042 0.000 0.799 89 V HN 1.045 nan 8.190 nan 0.000 0.474 90 D N -1.352 118.973 120.400 -0.126 0.000 2.734 90 D HA 0.340 4.986 4.640 0.010 0.000 0.224 90 D C -1.392 174.881 176.300 -0.046 0.000 1.222 90 D CA -0.296 53.663 54.000 -0.068 0.000 0.761 90 D CB 1.378 42.137 40.800 -0.069 0.000 1.569 90 D HN 0.059 nan 8.370 nan 0.000 0.477 91 I N 1.334 121.937 120.570 0.055 0.000 2.433 91 I HA 0.521 4.697 4.170 0.010 0.000 0.292 91 I C -0.337 175.856 176.117 0.127 0.000 1.001 91 I CA -0.768 60.614 61.300 0.136 0.000 1.119 91 I CB 1.965 40.115 38.000 0.250 0.000 1.289 91 I HN 0.121 nan 8.210 nan 0.000 0.438 92 S N 4.765 120.523 115.700 0.097 0.000 2.789 92 S HA 0.373 4.849 4.470 0.010 0.000 0.286 92 S C -0.338 174.315 174.600 0.087 0.000 1.153 92 S CA -0.501 57.756 58.200 0.095 0.000 1.084 92 S CB 1.607 64.833 63.200 0.043 0.000 1.036 92 S HN 0.329 nan 8.310 nan 0.000 0.484 93 V N 3.045 123.077 119.914 0.195 0.000 2.488 93 V HA 0.384 4.510 4.120 0.010 0.000 0.277 93 V C 0.862 177.017 176.094 0.103 0.000 1.046 93 V CA -0.324 62.050 62.300 0.122 0.000 0.986 93 V CB 1.454 33.428 31.823 0.251 0.000 0.989 93 V HN 0.768 nan 8.190 nan 0.000 0.475 94 S N 5.215 120.853 115.700 -0.104 0.000 2.632 94 S HA 0.354 4.830 4.470 0.010 0.000 0.267 94 S C -1.411 172.836 174.600 -0.588 0.000 1.276 94 S CA -1.258 56.849 58.200 -0.154 0.000 0.998 94 S CB 1.373 64.500 63.200 -0.123 0.000 0.953 94 S HN 0.613 nan 8.310 nan 0.000 0.547 95 P HA -0.102 nan 4.420 nan 0.000 0.215 95 P C 0.661 177.633 177.300 -0.546 0.000 1.153 95 P CA 1.135 63.701 63.100 -0.890 0.000 0.853 95 P CB -0.164 31.457 31.700 -0.131 0.000 0.788 96 D N -1.152 119.073 120.400 -0.293 0.000 2.403 96 D HA -0.026 4.620 4.640 0.010 0.000 0.227 96 D C 1.257 177.430 176.300 -0.212 0.000 0.995 96 D CA 1.096 54.979 54.000 -0.196 0.000 0.928 96 D CB -1.281 39.446 40.800 -0.123 0.000 0.887 96 D HN 0.288 nan 8.370 nan 0.000 0.529 97 G N -1.176 107.441 108.800 -0.306 0.000 2.140 97 G HA2 -0.227 3.739 3.960 0.010 0.000 0.211 97 G HA3 -0.227 3.739 3.960 0.010 0.000 0.211 97 G C 0.092 174.845 174.900 -0.244 0.000 1.013 97 G CA 0.112 45.060 45.100 -0.254 0.000 0.705 97 G HN 0.472 nan 8.290 nan 0.000 0.508 98 T N 0.854 115.259 114.554 -0.249 0.000 2.743 98 T HA 0.519 4.875 4.350 0.010 0.000 0.293 98 T C 0.607 175.118 174.700 -0.315 0.000 0.945 98 T CA -0.151 61.800 62.100 -0.248 0.000 1.030 98 T CB 1.447 70.220 68.868 -0.158 0.000 0.912 98 T HN 0.541 nan 8.240 nan 0.000 0.483 99 V N 5.630 125.218 119.914 -0.543 0.000 2.439 99 V HA 0.405 4.530 4.120 0.010 0.000 0.282 99 V C 0.072 175.917 176.094 -0.415 0.000 1.039 99 V CA -0.846 61.076 62.300 -0.630 0.000 0.913 99 V CB 1.514 32.539 31.823 -1.330 0.000 0.983 99 V HN 0.696 nan 8.190 nan 0.000 0.460 100 Q N 3.703 123.399 119.800 -0.174 0.000 2.425 100 Q HA 0.361 4.707 4.340 0.010 0.000 0.254 100 Q C -1.218 174.830 176.000 0.081 0.000 1.032 100 Q CA -0.368 55.419 55.803 -0.026 0.000 0.798 100 Q CB 2.190 30.917 28.738 -0.019 0.000 1.210 100 Q HN 0.815 nan 8.270 nan 0.000 0.491 101 Y N 2.974 123.311 120.300 0.062 0.000 2.352 101 Y HA 0.547 5.103 4.550 0.010 0.000 0.326 101 Y C -1.288 174.665 175.900 0.088 0.000 1.166 101 Y CA -1.041 57.143 58.100 0.139 0.000 1.182 101 Y CB 1.004 39.662 38.460 0.329 0.000 1.216 101 Y HN 0.526 nan 8.280 nan 0.000 0.474 102 L N 6.570 127.464 121.223 -0.548 0.000 2.596 102 L HA 0.342 4.688 4.340 0.010 0.000 0.265 102 L C -1.269 175.285 176.870 -0.527 0.000 0.962 102 L CA -0.290 54.282 54.840 -0.446 0.000 0.891 102 L CB 1.401 43.246 42.059 -0.356 0.000 1.248 102 L HN 0.810 nan 8.230 nan 0.000 0.410 103 E N 4.000 124.004 120.200 -0.327 0.000 2.243 103 E HA 0.596 4.952 4.350 0.010 0.000 0.260 103 E C -0.975 175.820 176.600 0.325 0.000 0.985 103 E CA -1.146 55.241 56.400 -0.021 0.000 0.858 103 E CB 1.927 31.694 29.700 0.113 0.000 1.210 103 E HN 0.497 nan 8.360 nan 0.000 0.411 104 R N 1.485 122.178 120.500 0.322 0.000 2.409 104 R HA 0.318 4.663 4.340 0.010 0.000 0.313 104 R C -1.345 175.067 176.300 0.188 0.000 0.953 104 R CA -0.589 55.686 56.100 0.291 0.000 0.849 104 R CB 0.662 31.061 30.300 0.166 0.000 1.171 104 R HN 0.564 nan 8.270 nan 0.000 0.458 105 F N 0.945 120.937 119.950 0.069 0.000 2.557 105 F HA 0.730 5.263 4.527 0.010 0.000 0.336 105 F C -0.628 175.129 175.800 -0.072 0.000 1.058 105 F CA -1.142 56.850 58.000 -0.013 0.000 0.988 105 F CB 1.699 40.669 39.000 -0.050 0.000 1.275 105 F HN 0.322 nan 8.300 nan 0.000 0.488 106 S N 0.851 116.544 115.700 -0.012 0.000 2.750 106 S HA 0.858 5.334 4.470 0.010 0.000 0.276 106 S C -1.132 173.446 174.600 -0.036 0.000 1.165 106 S CA -0.238 57.897 58.200 -0.110 0.000 1.047 106 S CB 0.689 63.845 63.200 -0.074 0.000 1.056 106 S HN 1.400 nan 8.310 nan 0.000 0.481 107 A N 3.065 125.835 122.820 -0.084 0.000 2.387 107 A HA 0.935 5.261 4.320 0.010 0.000 0.303 107 A C -0.143 177.283 177.584 -0.262 0.000 1.145 107 A CA -1.314 50.611 52.037 -0.186 0.000 0.801 107 A CB 1.271 20.077 19.000 -0.323 0.000 1.342 107 A HN 1.067 nan 8.150 nan 0.000 0.440 108 R N 0.700 121.051 120.500 -0.248 0.000 2.255 108 R HA 0.616 4.962 4.340 0.010 0.000 0.326 108 R C -1.429 174.670 176.300 -0.334 0.000 0.986 108 R CA -0.411 55.494 56.100 -0.325 0.000 0.847 108 R CB 0.847 31.017 30.300 -0.215 0.000 1.111 108 R HN 0.307 nan 8.270 nan 0.000 0.452 109 V N 4.597 124.173 119.914 -0.563 0.000 2.644 109 V HA 0.263 4.389 4.120 0.010 0.000 0.295 109 V C 0.301 176.265 176.094 -0.217 0.000 1.053 109 V CA -0.934 61.104 62.300 -0.437 0.000 0.987 109 V CB 1.534 32.896 31.823 -0.769 0.000 1.006 109 V HN 0.733 nan 8.190 nan 0.000 0.472 110 L N 3.518 124.727 121.223 -0.024 0.000 2.335 110 L HA 0.508 4.854 4.340 0.010 0.000 0.268 110 L C -0.067 176.887 176.870 0.140 0.000 1.037 110 L CA 0.209 55.085 54.840 0.060 0.000 0.895 110 L CB 1.118 43.210 42.059 0.054 0.000 1.266 110 L HN 0.773 nan 8.230 nan 0.000 0.439 111 S N 5.901 121.707 115.700 0.177 0.000 2.478 111 S HA 0.628 5.104 4.470 0.010 0.000 0.312 111 S C -2.520 172.124 174.600 0.074 0.000 1.094 111 S CA -1.460 56.827 58.200 0.145 0.000 1.081 111 S CB 1.583 64.854 63.200 0.119 0.000 1.007 111 S HN 0.355 nan 8.310 nan 0.000 0.475 112 P HA 0.156 nan 4.420 nan 0.000 0.265 112 P C -0.976 176.293 177.300 -0.053 0.000 1.193 112 P CA -0.036 63.092 63.100 0.046 0.000 0.765 112 P CB 0.318 32.057 31.700 0.066 0.000 0.823 113 L N 1.840 123.013 121.223 -0.084 0.000 2.322 113 L HA 0.490 4.836 4.340 0.010 0.000 0.269 113 L C 0.508 177.157 176.870 -0.368 0.000 1.012 113 L CA -0.734 53.913 54.840 -0.322 0.000 0.815 113 L CB 1.236 42.969 42.059 -0.544 0.000 1.295 113 L HN 0.207 nan 8.230 nan 0.000 0.438 114 D N 0.420 120.587 120.400 -0.387 0.000 2.485 114 D HA 0.270 4.916 4.640 0.010 0.000 0.229 114 D C 0.201 176.414 176.300 -0.145 0.000 1.101 114 D CA -0.281 53.584 54.000 -0.224 0.000 0.906 114 D CB 0.506 41.187 40.800 -0.199 0.000 1.019 114 D HN 0.284 nan 8.370 nan 0.000 0.516 115 F N 1.611 121.770 119.950 0.348 0.000 2.802 115 F HA 0.150 4.683 4.527 0.010 0.000 0.300 115 F C 2.304 178.364 175.800 0.432 0.000 1.168 115 F CA -0.095 58.129 58.000 0.372 0.000 1.433 115 F CB 0.024 39.169 39.000 0.241 0.000 1.115 115 F HN 0.227 nan 8.300 nan 0.000 0.582 116 R N 0.698 121.478 120.500 0.468 0.000 2.140 116 R HA -0.185 4.160 4.340 0.010 0.000 0.250 116 R C 1.230 177.701 176.300 0.285 0.000 1.150 116 R CA 1.606 57.873 56.100 0.278 0.000 0.966 116 R CB -0.224 30.001 30.300 -0.125 0.000 0.869 116 R HN 0.261 nan 8.270 nan 0.000 0.445 117 R N -0.343 120.262 120.500 0.176 0.000 2.609 117 R HA 0.018 4.364 4.340 0.010 0.000 0.326 117 R C 0.496 177.030 176.300 0.389 0.000 1.090 117 R CA -0.254 55.941 56.100 0.158 0.000 1.072 117 R CB 0.078 30.142 30.300 -0.394 0.000 1.330 117 R HN 0.212 nan 8.270 nan 0.000 0.572 118 Y N 3.233 123.757 120.300 0.374 0.000 1.924 118 Y HA -0.345 4.210 4.550 0.010 0.000 0.194 118 Y C -1.130 174.843 175.900 0.121 0.000 1.165 118 Y CA 2.584 60.885 58.100 0.335 0.000 0.921 118 Y CB -1.670 37.014 38.460 0.374 0.000 0.739 118 Y HN 0.077 nan 8.280 nan 0.000 0.568 119 P HA -0.071 nan 4.420 nan 0.000 0.219 119 P C 0.160 176.857 177.300 -1.006 0.000 1.150 119 P CA 1.709 64.052 63.100 -1.262 0.000 0.814 119 P CB -0.208 30.744 31.700 -1.247 0.000 0.787 120 F N 1.286 121.187 119.950 -0.082 0.000 2.461 120 F HA 0.261 4.793 4.527 0.009 0.000 0.321 120 F C 0.494 176.280 175.800 -0.023 0.000 1.203 120 F CA -1.059 56.920 58.000 -0.035 0.000 1.238 120 F CB -0.222 38.817 39.000 0.065 0.000 1.528 120 F HN -0.097 nan 8.300 nan 0.000 0.554 121 D N -0.709 119.725 120.400 0.057 0.000 2.575 121 D HA 0.476 5.122 4.640 0.010 0.000 0.236 121 D C -0.723 175.650 176.300 0.121 0.000 1.075 121 D CA -0.614 53.427 54.000 0.069 0.000 0.860 121 D CB 2.078 42.945 40.800 0.112 0.000 1.475 121 D HN -0.003 nan 8.370 nan 0.000 0.474 122 S N 0.604 116.356 115.700 0.086 0.000 2.578 122 S HA 0.512 4.988 4.470 0.010 0.000 0.301 122 S C -0.569 174.059 174.600 0.045 0.000 1.091 122 S CA -0.770 57.501 58.200 0.118 0.000 1.032 122 S CB 1.705 64.942 63.200 0.062 0.000 1.064 122 S HN 0.371 nan 8.310 nan 0.000 0.508 123 Q N 1.086 120.890 119.800 0.007 0.000 2.433 123 Q HA 0.502 4.848 4.340 0.010 0.000 0.279 123 Q C -0.664 175.225 176.000 -0.185 0.000 1.105 123 Q CA -0.580 55.134 55.803 -0.147 0.000 0.815 123 Q CB 1.974 30.534 28.738 -0.295 0.000 1.403 123 Q HN 0.692 nan 8.270 nan 0.000 0.435 124 T N 1.013 115.425 114.554 -0.238 0.000 2.912 124 T HA 0.557 4.912 4.350 0.010 0.000 0.326 124 T C -0.303 174.109 174.700 -0.479 0.000 1.080 124 T CA -0.491 61.447 62.100 -0.269 0.000 1.000 124 T CB -0.308 68.465 68.868 -0.158 0.000 1.008 124 T HN 0.385 nan 8.240 nan 0.000 0.473 125 L N 4.697 125.652 121.223 -0.447 0.000 2.452 125 L HA 0.489 4.835 4.340 0.010 0.000 0.267 125 L C 0.497 177.196 176.870 -0.284 0.000 1.188 125 L CA -0.835 53.726 54.840 -0.465 0.000 0.821 125 L CB 0.395 42.012 42.059 -0.736 0.000 1.102 125 L HN 0.592 nan 8.230 nan 0.000 0.470 126 H N 2.524 121.586 119.070 -0.012 0.000 2.572 126 H HA 0.618 5.180 4.556 0.010 0.000 0.359 126 H C -0.613 174.664 175.328 -0.085 0.000 1.134 126 H CA -0.648 55.316 56.048 -0.141 0.000 1.187 126 H CB 2.113 31.659 29.762 -0.361 0.000 1.597 126 H HN 0.369 nan 8.280 nan 0.000 0.524 127 I N 2.496 123.066 120.570 0.001 0.000 2.498 127 I HA 0.120 4.296 4.170 0.010 0.000 0.290 127 I C -0.217 175.804 176.117 -0.159 0.000 1.032 127 I CA -0.578 60.752 61.300 0.049 0.000 1.073 127 I CB 1.799 39.980 38.000 0.302 0.000 1.251 127 I HN 0.454 nan 8.210 nan 0.000 0.426 128 Y N 4.338 124.703 120.300 0.110 0.000 2.333 128 Y HA 0.343 4.898 4.550 0.010 0.000 0.287 128 Y C 0.267 176.102 175.900 -0.108 0.000 1.149 128 Y CA -0.046 58.069 58.100 0.026 0.000 1.193 128 Y CB 0.201 38.687 38.460 0.043 0.000 1.175 128 Y HN 0.304 nan 8.280 nan 0.000 0.518 129 L N 0.845 121.984 121.223 -0.140 0.000 2.827 129 L HA -0.198 4.148 4.340 0.010 0.000 0.637 129 L C -0.623 176.217 176.870 -0.050 0.000 1.007 129 L CA 0.158 54.846 54.840 -0.253 0.000 1.336 129 L CB -1.637 40.250 42.059 -0.286 0.000 1.826 129 L HN 0.189 nan 8.230 nan 0.000 0.871 130 I N -0.222 120.322 120.570 -0.044 0.000 3.062 130 I HA 0.911 5.087 4.170 0.010 0.000 0.318 130 I C 0.244 176.334 176.117 -0.045 0.000 1.026 130 I CA -1.141 60.148 61.300 -0.018 0.000 1.096 130 I CB 1.882 39.868 38.000 -0.024 0.000 1.348 130 I HN 0.211 nan 8.210 nan 0.000 0.543 131 V N 1.773 121.673 119.914 -0.024 0.000 2.969 131 V HA 0.502 4.628 4.120 0.010 0.000 0.304 131 V C -0.998 175.086 176.094 -0.018 0.000 1.192 131 V CA -0.509 61.765 62.300 -0.044 0.000 0.962 131 V CB 2.235 34.021 31.823 -0.062 0.000 1.045 131 V HN 0.877 nan 8.190 nan 0.000 0.428 132 R N 3.009 123.494 120.500 -0.025 0.000 2.720 132 R HA 0.789 5.135 4.340 0.010 0.000 0.272 132 R C -0.368 175.935 176.300 0.005 0.000 0.991 132 R CA -0.383 55.712 56.100 -0.008 0.000 1.010 132 R CB 2.112 32.402 30.300 -0.018 0.000 1.141 132 R HN 0.834 nan 8.270 nan 0.000 0.494 133 S N 0.262 115.970 115.700 0.013 0.000 2.745 133 S HA 0.434 4.910 4.470 0.010 0.000 0.292 133 S C 0.273 174.886 174.600 0.021 0.000 1.133 133 S CA -0.850 57.362 58.200 0.020 0.000 0.998 133 S CB 1.907 65.115 63.200 0.013 0.000 1.087 133 S HN 0.491 nan 8.310 nan 0.000 0.551 134 V N -0.118 119.808 119.914 0.020 0.000 4.478 134 V HA 0.223 4.349 4.120 0.010 0.000 0.161 134 V C 0.499 176.592 176.094 -0.001 0.000 1.207 134 V CA 0.373 62.683 62.300 0.017 0.000 1.271 134 V CB -0.648 31.198 31.823 0.038 0.000 1.593 134 V HN 0.887 nan 8.190 nan 0.000 0.573 135 D N -0.510 119.881 120.400 -0.016 0.000 2.510 135 D HA 0.176 4.822 4.640 0.010 0.000 0.234 135 D C 0.349 176.625 176.300 -0.040 0.000 1.178 135 D CA 0.478 54.461 54.000 -0.028 0.000 0.816 135 D CB 0.506 41.285 40.800 -0.034 0.000 1.143 135 D HN 0.458 nan 8.370 nan 0.000 0.526 136 T N -0.139 114.387 114.554 -0.047 0.000 2.924 136 T HA 0.570 4.926 4.350 0.010 0.000 0.291 136 T C -0.333 174.352 174.700 -0.025 0.000 1.045 136 T CA -0.991 61.079 62.100 -0.050 0.000 1.015 136 T CB 2.019 70.834 68.868 -0.088 0.000 1.103 136 T HN -0.144 nan 8.240 nan 0.000 0.496 137 R N 1.745 122.234 120.500 -0.019 0.000 2.459 137 R HA 0.532 4.878 4.340 0.010 0.000 0.281 137 R C -0.610 175.690 176.300 0.001 0.000 1.050 137 R CA -0.656 55.441 56.100 -0.005 0.000 1.055 137 R CB 0.335 30.631 30.300 -0.006 0.000 1.045 137 R HN 0.620 nan 8.270 nan 0.000 0.495 138 N N 1.002 119.710 118.700 0.013 0.000 2.319 138 N HA 0.541 5.287 4.740 0.010 0.000 0.305 138 N C -0.598 174.919 175.510 0.012 0.000 1.103 138 N CA -0.525 52.536 53.050 0.019 0.000 0.815 138 N CB 1.924 40.427 38.487 0.027 0.000 1.288 138 N HN 0.346 nan 8.380 nan 0.000 0.493 139 I N 0.975 121.554 120.570 0.015 0.000 2.582 139 I HA 0.386 4.562 4.170 0.010 0.000 0.292 139 I C -0.326 175.801 176.117 0.018 0.000 1.066 139 I CA -1.220 60.086 61.300 0.010 0.000 1.053 139 I CB 1.919 39.921 38.000 0.005 0.000 1.241 139 I HN 0.273 nan 8.210 nan 0.000 0.421 140 V N 4.567 124.489 119.914 0.014 0.000 2.863 140 V HA 0.716 4.842 4.120 0.010 0.000 0.307 140 V C -0.403 175.707 176.094 0.027 0.000 1.061 140 V CA -0.574 61.741 62.300 0.025 0.000 1.024 140 V CB 2.015 33.852 31.823 0.023 0.000 1.049 140 V HN 0.685 nan 8.190 nan 0.000 0.471 141 L N 0.965 122.215 121.223 0.044 0.000 2.653 141 L HA 0.738 5.084 4.340 0.010 0.000 0.257 141 L C -0.318 176.582 176.870 0.050 0.000 0.969 141 L CA -0.682 54.176 54.840 0.029 0.000 0.869 141 L CB 2.012 44.082 42.059 0.018 0.000 1.439 141 L HN 1.040 nan 8.230 nan 0.000 0.414 142 A N 2.216 125.045 122.820 0.015 0.000 2.362 142 A HA 0.565 4.891 4.320 0.010 0.000 0.276 142 A C -0.588 177.023 177.584 0.046 0.000 1.153 142 A CA -0.259 51.797 52.037 0.032 0.000 0.813 142 A CB 0.636 19.584 19.000 -0.085 0.000 1.081 142 A HN 0.353 nan 8.150 nan 0.000 0.507 143 V N 4.342 124.308 119.914 0.087 0.000 2.304 143 V HA 0.073 4.199 4.120 0.010 0.000 0.262 143 V C 0.315 176.458 176.094 0.081 0.000 1.061 143 V CA -0.220 62.125 62.300 0.076 0.000 0.872 143 V CB 0.422 32.297 31.823 0.085 0.000 1.077 143 V HN 0.963 nan 8.190 nan 0.000 0.480 144 D N 3.324 123.755 120.400 0.052 0.000 2.271 144 D HA -0.173 4.473 4.640 0.010 0.000 0.207 144 D C 1.891 178.238 176.300 0.079 0.000 0.983 144 D CA 1.267 55.298 54.000 0.051 0.000 0.878 144 D CB 0.157 40.970 40.800 0.021 0.000 0.920 144 D HN 0.522 nan 8.370 nan 0.000 0.479 145 L N -0.012 121.255 121.223 0.074 0.000 2.275 145 L HA -0.097 4.249 4.340 0.010 0.000 0.215 145 L C 1.795 178.728 176.870 0.105 0.000 1.119 145 L CA 0.938 55.825 54.840 0.077 0.000 0.790 145 L CB -0.060 42.031 42.059 0.053 0.000 0.919 145 L HN -0.129 nan 8.230 nan 0.000 0.443 146 E N -0.606 119.669 120.200 0.125 0.000 2.474 146 E HA -0.052 4.304 4.350 0.010 0.000 0.195 146 E C 1.596 178.354 176.600 0.263 0.000 1.039 146 E CA 0.056 56.555 56.400 0.164 0.000 0.881 146 E CB 0.345 30.130 29.700 0.141 0.000 0.970 146 E HN 0.059 nan 8.360 nan 0.000 0.486 147 K N 0.681 121.230 120.400 0.247 0.000 2.374 147 K HA 0.031 4.357 4.320 0.010 0.000 0.202 147 K C 0.853 177.608 176.600 0.259 0.000 1.040 147 K CA 0.420 56.879 56.287 0.287 0.000 1.085 147 K CB 0.479 33.111 32.500 0.219 0.000 0.873 147 K HN 0.100 nan 8.250 nan 0.000 0.539 148 V N 0.103 120.181 119.914 0.274 0.000 3.467 148 V HA 0.044 4.170 4.120 0.010 0.000 0.275 148 V C 1.058 177.382 176.094 0.384 0.000 1.230 148 V CA 0.446 62.916 62.300 0.283 0.000 1.196 148 V CB -2.168 29.813 31.823 0.264 0.000 0.884 148 V HN 0.242 nan 8.190 nan 0.000 0.548 149 G N 1.154 110.235 108.800 0.469 0.000 2.280 149 G HA2 0.150 4.116 3.960 0.010 0.000 0.273 149 G HA3 0.150 4.116 3.960 0.010 0.000 0.273 149 G C -0.011 174.931 174.900 0.071 0.000 0.778 149 G CA 0.689 46.001 45.100 0.353 0.000 1.067 149 G HN 0.816 nan 8.290 nan 0.000 0.325 150 K N 2.051 122.072 120.400 -0.632 0.000 2.925 150 K HA -0.066 4.260 4.320 0.010 0.000 0.349 150 K C -0.604 175.745 176.600 -0.419 0.000 1.309 150 K CA -0.593 55.441 56.287 -0.421 0.000 1.066 150 K CB 0.004 32.460 32.500 -0.074 0.000 1.327 150 K HN 0.659 nan 8.250 nan 0.000 0.436 151 N N 1.291 119.788 118.700 -0.338 0.000 2.381 151 N HA 0.097 4.843 4.740 0.010 0.000 0.254 151 N C -0.271 175.225 175.510 -0.025 0.000 1.264 151 N CA -0.446 52.561 53.050 -0.070 0.000 0.942 151 N CB 0.591 39.061 38.487 -0.028 0.000 1.190 151 N HN 0.372 nan 8.380 nan 0.000 0.495 152 D N 0.740 121.151 120.400 0.019 0.000 2.519 152 D HA 0.085 4.731 4.640 0.010 0.000 0.238 152 D C -0.582 175.703 176.300 -0.025 0.000 1.192 152 D CA 0.507 54.510 54.000 0.003 0.000 0.835 152 D CB 0.116 40.927 40.800 0.019 0.000 0.975 152 D HN 0.415 nan 8.370 nan 0.000 0.490 153 D N -0.845 119.533 120.400 -0.037 0.000 2.497 153 D HA 0.006 4.652 4.640 0.010 0.000 0.256 153 D C 0.360 176.627 176.300 -0.055 0.000 1.273 153 D CA 0.010 53.971 54.000 -0.064 0.000 0.812 153 D CB 1.381 42.155 40.800 -0.044 0.000 1.190 153 D HN -0.003 nan 8.370 nan 0.000 0.524 154 V N 0.752 120.647 119.914 -0.032 0.000 2.557 154 V HA 0.112 4.237 4.120 0.010 0.000 0.301 154 V C 1.225 177.375 176.094 0.092 0.000 1.026 154 V CA -0.004 62.303 62.300 0.012 0.000 1.137 154 V CB 0.167 31.967 31.823 -0.039 0.000 0.917 154 V HN -0.030 nan 8.190 nan 0.000 0.484 155 F N 3.485 123.440 119.950 0.007 0.000 2.335 155 F HA 0.436 4.969 4.527 0.010 0.000 0.249 155 F C 0.949 176.783 175.800 0.056 0.000 1.162 155 F CA -0.224 57.796 58.000 0.034 0.000 1.015 155 F CB 0.316 39.345 39.000 0.049 0.000 1.054 155 F HN 0.535 nan 8.300 nan 0.000 0.587 156 L N 2.356 123.773 121.223 0.323 0.000 3.272 156 L HA -0.147 4.199 4.340 0.010 0.000 0.701 156 L C -0.257 176.718 176.870 0.176 0.000 1.155 156 L CA 0.611 55.538 54.840 0.145 0.000 1.249 156 L CB -2.104 40.019 42.059 0.106 0.000 1.796 156 L HN 0.553 nan 8.230 nan 0.000 0.896 157 T N -0.030 114.457 114.554 -0.112 0.000 2.933 157 T HA 0.448 4.803 4.350 0.010 0.000 0.306 157 T C 1.559 176.349 174.700 0.150 0.000 1.045 157 T CA 0.289 62.346 62.100 -0.072 0.000 1.143 157 T CB 1.082 69.773 68.868 -0.294 0.000 1.003 157 T HN 2.187 nan 8.240 nan 0.000 0.540 158 G N 1.551 110.410 108.800 0.097 0.000 2.162 158 G HA2 -0.211 3.754 3.960 0.010 0.000 0.260 158 G HA3 -0.211 3.754 3.960 0.010 0.000 0.260 158 G C -0.301 174.432 174.900 -0.278 0.000 0.976 158 G CA 0.008 45.077 45.100 -0.052 0.000 0.655 158 G HN 0.833 nan 8.290 nan 0.000 0.533 159 W N -0.102 121.216 121.300 0.029 0.000 3.032 159 W HA 0.621 5.287 4.660 0.010 0.000 0.335 159 W C -0.790 175.736 176.519 0.012 0.000 1.154 159 W CA -0.899 56.451 57.345 0.007 0.000 1.204 159 W CB 1.358 30.811 29.460 -0.013 0.000 1.416 159 W HN -0.085 nan 8.180 nan 0.000 0.521 160 D N 2.287 122.832 120.400 0.242 0.000 2.233 160 D HA 0.386 5.032 4.640 0.010 0.000 0.240 160 D C -0.304 176.085 176.300 0.147 0.000 1.074 160 D CA -0.272 53.816 54.000 0.147 0.000 0.838 160 D CB 1.455 42.303 40.800 0.079 0.000 1.124 160 D HN 0.164 nan 8.370 nan 0.000 0.475 161 I N 2.355 122.984 120.570 0.098 0.000 2.312 161 I HA 0.064 4.239 4.170 0.010 0.000 0.291 161 I C 1.298 177.444 176.117 0.047 0.000 1.031 161 I CA -0.262 61.070 61.300 0.053 0.000 1.293 161 I CB 1.206 39.221 38.000 0.026 0.000 1.403 161 I HN 0.224 nan 8.210 nan 0.000 0.484 162 E N 3.312 123.538 120.200 0.044 0.000 2.075 162 E HA 0.019 4.375 4.350 0.010 0.000 0.190 162 E C -0.071 176.559 176.600 0.051 0.000 0.969 162 E CA 0.727 57.154 56.400 0.045 0.000 0.815 162 E CB 0.373 30.098 29.700 0.042 0.000 0.776 162 E HN 0.724 nan 8.360 nan 0.000 0.457 163 S N -1.039 114.700 115.700 0.065 0.000 2.586 163 S HA 0.298 4.774 4.470 0.010 0.000 0.296 163 S C -1.269 173.440 174.600 0.180 0.000 1.120 163 S CA -0.883 57.374 58.200 0.096 0.000 0.927 163 S CB -0.309 62.927 63.200 0.061 0.000 1.114 163 S HN 0.144 nan 8.310 nan 0.000 0.453 164 F N 4.040 123.998 119.950 0.014 0.000 2.385 164 F HA 0.651 5.184 4.527 0.010 0.000 0.360 164 F C 0.471 176.307 175.800 0.060 0.000 1.122 164 F CA 0.126 58.151 58.000 0.042 0.000 1.090 164 F CB 1.140 40.169 39.000 0.049 0.000 1.150 164 F HN 1.007 nan 8.300 nan 0.000 0.472 165 T N 2.609 117.007 114.554 -0.261 0.000 2.804 165 T HA 0.877 5.233 4.350 0.010 0.000 0.290 165 T C -1.122 173.290 174.700 -0.481 0.000 1.099 165 T CA -0.927 60.982 62.100 -0.317 0.000 1.011 165 T CB 1.705 70.489 68.868 -0.141 0.000 1.291 165 T HN 0.752 nan 8.240 nan 0.000 0.523 166 A N 0.677 123.227 122.820 -0.450 0.000 2.393 166 A HA 0.688 5.014 4.320 0.010 0.000 0.306 166 A C -0.491 176.872 177.584 -0.367 0.000 1.050 166 A CA -0.824 50.841 52.037 -0.620 0.000 0.724 166 A CB 1.677 20.023 19.000 -1.091 0.000 1.248 166 A HN 0.969 nan 8.150 nan 0.000 0.424 167 V N 4.246 123.977 119.914 -0.305 0.000 2.390 167 V HA 0.060 4.186 4.120 0.010 0.000 0.260 167 V C 1.763 177.749 176.094 -0.180 0.000 1.043 167 V CA 0.592 62.780 62.300 -0.185 0.000 1.047 167 V CB 0.150 31.896 31.823 -0.129 0.000 1.066 167 V HN 0.996 nan 8.190 nan 0.000 0.481 168 V N 2.487 122.312 119.914 -0.147 0.000 2.490 168 V HA -0.033 4.093 4.120 0.010 0.000 0.250 168 V C 1.103 177.144 176.094 -0.088 0.000 1.061 168 V CA 1.002 63.230 62.300 -0.120 0.000 1.064 168 V CB -0.569 31.200 31.823 -0.091 0.000 0.670 168 V HN 0.669 nan 8.190 nan 0.000 0.461 169 K N 2.949 123.300 120.400 -0.081 0.000 2.316 169 K HA 0.389 4.715 4.320 0.010 0.000 0.289 169 K C -2.399 174.155 176.600 -0.077 0.000 1.070 169 K CA -1.692 54.553 56.287 -0.071 0.000 0.928 169 K CB 0.816 33.274 32.500 -0.070 0.000 1.039 169 K HN 0.387 nan 8.250 nan 0.000 0.480 170 P HA 0.080 nan 4.420 nan 0.000 0.272 170 P C -0.911 176.319 177.300 -0.116 0.000 1.230 170 P CA -0.448 62.612 63.100 -0.066 0.000 0.788 170 P CB 0.749 32.424 31.700 -0.042 0.000 0.949 171 A N 2.330 125.053 122.820 -0.162 0.000 2.260 171 A HA 0.419 4.745 4.320 0.010 0.000 0.314 171 A C -0.345 176.973 177.584 -0.443 0.000 1.257 171 A CA -0.540 51.292 52.037 -0.342 0.000 0.871 171 A CB -0.277 18.455 19.000 -0.448 0.000 1.166 171 A HN 0.437 nan 8.150 nan 0.000 0.522 172 N N 2.357 120.819 118.700 -0.397 0.000 2.609 172 N HA 0.498 5.244 4.740 0.010 0.000 0.234 172 N C -0.985 174.350 175.510 -0.292 0.000 1.001 172 N CA -0.081 52.817 53.050 -0.254 0.000 0.926 172 N CB 0.288 38.705 38.487 -0.116 0.000 1.130 172 N HN 0.489 nan 8.380 nan 0.000 0.510 173 F N 0.638 120.560 119.950 -0.047 0.000 2.378 173 F HA 0.576 5.109 4.527 0.010 0.000 0.319 173 F C 1.241 177.019 175.800 -0.036 0.000 1.155 173 F CA -1.162 56.811 58.000 -0.045 0.000 1.157 173 F CB 0.536 39.504 39.000 -0.052 0.000 1.252 173 F HN 0.246 nan 8.300 nan 0.000 0.550 174 A N 1.867 124.797 122.820 0.182 0.000 2.292 174 A HA 0.699 5.025 4.320 0.010 0.000 0.319 174 A C -1.434 176.206 177.584 0.093 0.000 1.206 174 A CA -0.503 51.596 52.037 0.103 0.000 0.835 174 A CB 0.813 19.846 19.000 0.054 0.000 1.164 174 A HN 0.676 nan 8.150 nan 0.000 0.505 175 L N 1.847 123.096 121.223 0.044 0.000 2.518 175 L HA 0.455 4.801 4.340 0.010 0.000 0.262 175 L C -0.251 176.610 176.870 -0.014 0.000 0.982 175 L CA 0.323 55.159 54.840 -0.007 0.000 0.873 175 L CB 0.308 42.327 42.059 -0.066 0.000 1.198 175 L HN 0.948 nan 8.230 nan 0.000 0.427 176 E N 3.535 123.728 120.200 -0.012 0.000 2.326 176 E HA -0.209 4.147 4.350 0.010 0.000 0.195 176 E C -0.586 176.011 176.600 -0.006 0.000 1.367 176 E CA 0.746 57.139 56.400 -0.012 0.000 0.666 176 E CB -0.762 28.926 29.700 -0.021 0.000 1.147 176 E HN 0.861 nan 8.360 nan 0.000 0.384 177 D N -0.111 120.289 120.400 -0.001 0.000 2.692 177 D HA -0.225 4.421 4.640 0.010 0.000 0.233 177 D C -0.049 176.251 176.300 0.001 0.000 1.172 177 D CA 1.602 55.602 54.000 0.000 0.000 0.636 177 D CB -0.235 40.564 40.800 -0.002 0.000 1.028 177 D HN 0.378 nan 8.370 nan 0.000 0.419 178 R N -0.630 119.874 120.500 0.005 0.000 2.644 178 R HA 0.307 4.653 4.340 0.010 0.000 0.257 178 R C -0.855 175.456 176.300 0.018 0.000 1.082 178 R CA -0.866 55.238 56.100 0.008 0.000 0.927 178 R CB 1.094 31.396 30.300 0.003 0.000 1.258 178 R HN 0.042 nan 8.270 nan 0.000 0.459 179 L N -0.446 120.791 121.223 0.023 0.000 2.357 179 L HA 0.632 4.977 4.340 0.010 0.000 0.273 179 L C -0.545 176.356 176.870 0.052 0.000 1.080 179 L CA 0.156 55.021 54.840 0.042 0.000 0.803 179 L CB 1.200 43.277 42.059 0.031 0.000 1.174 179 L HN 0.556 nan 8.230 nan 0.000 0.443 180 E N 1.117 121.377 120.200 0.100 0.000 2.277 180 E HA 0.534 4.890 4.350 0.010 0.000 0.266 180 E C -1.253 175.435 176.600 0.147 0.000 0.901 180 E CA -0.896 55.569 56.400 0.108 0.000 0.782 180 E CB 2.050 31.802 29.700 0.087 0.000 1.228 180 E HN 0.695 nan 8.360 nan 0.000 0.424 181 S N 1.576 117.333 115.700 0.094 0.000 2.498 181 S HA 0.294 4.770 4.470 0.010 0.000 0.317 181 S C -0.987 173.667 174.600 0.090 0.000 1.090 181 S CA -0.678 57.562 58.200 0.066 0.000 1.089 181 S CB 0.537 63.751 63.200 0.023 0.000 0.997 181 S HN 0.393 nan 8.310 nan 0.000 0.470 182 K N 5.254 125.724 120.400 0.116 0.000 2.259 182 K HA 0.602 4.927 4.320 0.010 0.000 0.252 182 K C -1.427 175.230 176.600 0.094 0.000 0.936 182 K CA -0.678 55.694 56.287 0.142 0.000 0.810 182 K CB 0.974 33.653 32.500 0.297 0.000 1.143 182 K HN 0.612 nan 8.250 nan 0.000 0.427 183 L N 1.910 123.212 121.223 0.132 0.000 2.333 183 L HA 0.356 4.702 4.340 0.010 0.000 0.269 183 L C -0.762 176.243 176.870 0.224 0.000 1.010 183 L CA -0.968 53.940 54.840 0.114 0.000 0.818 183 L CB 1.929 44.048 42.059 0.102 0.000 1.306 183 L HN 0.674 nan 8.230 nan 0.000 0.430 184 D N 0.965 121.417 120.400 0.087 0.000 2.464 184 D HA 0.234 4.880 4.640 0.010 0.000 0.243 184 D C -1.074 175.159 176.300 -0.112 0.000 1.104 184 D CA -0.278 53.762 54.000 0.067 0.000 0.883 184 D CB 0.426 41.261 40.800 0.059 0.000 1.050 184 D HN 0.087 nan 8.370 nan 0.000 0.524 185 Y N 1.688 121.943 120.300 -0.074 0.000 2.359 185 Y HA 0.296 4.852 4.550 0.010 0.000 0.330 185 Y C 0.775 176.734 175.900 0.099 0.000 1.143 185 Y CA 0.117 58.199 58.100 -0.031 0.000 1.318 185 Y CB 0.982 39.503 38.460 0.100 0.000 1.234 185 Y HN 0.184 nan 8.280 nan 0.000 0.522 186 Q N 3.312 123.233 119.800 0.200 0.000 2.309 186 Q HA 0.372 4.717 4.340 0.010 0.000 0.270 186 Q C -1.678 174.526 176.000 0.340 0.000 1.023 186 Q CA -1.060 54.895 55.803 0.253 0.000 0.758 186 Q CB 2.381 31.200 28.738 0.136 0.000 1.247 186 Q HN 0.435 nan 8.270 nan 0.000 0.455 187 L N 3.305 124.680 121.223 0.253 0.000 2.265 187 L HA 0.399 4.745 4.340 0.010 0.000 0.289 187 L C -0.810 176.027 176.870 -0.055 0.000 1.033 187 L CA -0.050 54.863 54.840 0.121 0.000 0.814 187 L CB 0.877 42.862 42.059 -0.123 0.000 1.203 187 L HN 0.478 nan 8.230 nan 0.000 0.423 188 R N 6.823 127.317 120.500 -0.009 0.000 2.215 188 R HA 0.574 4.920 4.340 0.010 0.000 0.336 188 R C -0.790 175.485 176.300 -0.042 0.000 0.996 188 R CA -0.510 55.564 56.100 -0.043 0.000 0.847 188 R CB 1.041 31.340 30.300 -0.001 0.000 1.127 188 R HN 0.749 nan 8.270 nan 0.000 0.465 189 I N -0.872 119.653 120.570 -0.075 0.000 2.740 189 I HA 0.567 4.743 4.170 0.010 0.000 0.303 189 I C -0.144 176.079 176.117 0.177 0.000 1.044 189 I CA -0.880 60.430 61.300 0.018 0.000 1.064 189 I CB 2.402 40.322 38.000 -0.134 0.000 1.249 189 I HN 0.369 nan 8.210 nan 0.000 0.433 190 S N 3.531 119.406 115.700 0.292 0.000 2.500 190 S HA 0.578 5.054 4.470 0.010 0.000 0.301 190 S C -0.412 174.354 174.600 0.277 0.000 1.092 190 S CA -0.899 57.477 58.200 0.294 0.000 1.030 190 S CB 1.758 65.055 63.200 0.160 0.000 1.031 190 S HN 0.893 nan 8.310 nan 0.000 0.483 191 R N 1.923 122.427 120.500 0.007 0.000 2.537 191 R HA 0.124 4.470 4.340 0.010 0.000 0.280 191 R C -0.032 176.030 176.300 -0.396 0.000 1.058 191 R CA 0.112 55.786 56.100 -0.710 0.000 1.057 191 R CB 0.249 29.960 30.300 -0.983 0.000 0.973 191 R HN 0.787 nan 8.270 nan 0.000 0.438 192 Q N 4.690 124.192 119.800 -0.497 0.000 2.815 192 Q HA 0.019 4.365 4.340 0.010 0.000 0.235 192 Q C -0.944 174.802 176.000 -0.423 0.000 1.354 192 Q CA -0.244 55.334 55.803 -0.374 0.000 0.953 192 Q CB -0.137 28.446 28.738 -0.258 0.000 1.613 192 Q HN 0.508 nan 8.270 nan 0.000 0.572 193 Y N -0.647 119.408 120.300 -0.408 0.000 2.497 193 Y HA 0.190 4.746 4.550 0.010 0.000 0.334 193 Y C 0.359 176.254 175.900 -0.009 0.000 1.199 193 Y CA -0.298 57.488 58.100 -0.522 0.000 1.425 193 Y CB 0.336 38.431 38.460 -0.608 0.000 1.291 193 Y HN 0.504 nan 8.280 nan 0.000 0.562 194 F N 0.174 120.092 119.950 -0.054 0.000 1.778 194 F HA -0.212 4.321 4.527 0.010 0.000 0.253 194 F C 1.830 177.698 175.800 0.114 0.000 1.274 194 F CA 1.051 59.057 58.000 0.009 0.000 1.218 194 F CB -1.132 37.762 39.000 -0.176 0.000 2.095 194 F HN 0.439 nan 8.300 nan 0.000 0.102 195 S N 0.970 116.854 115.700 0.308 0.000 2.441 195 S HA -0.245 4.231 4.470 0.010 0.000 0.242 195 S C 1.557 176.191 174.600 0.055 0.000 1.018 195 S CA 1.880 60.168 58.200 0.146 0.000 0.988 195 S CB -1.091 62.247 63.200 0.230 0.000 0.778 195 S HN 0.599 nan 8.310 nan 0.000 0.498 196 Y N 1.758 121.986 120.300 -0.120 0.000 2.293 196 Y HA 0.124 4.680 4.550 0.010 0.000 0.291 196 Y C 2.165 177.978 175.900 -0.146 0.000 1.137 196 Y CA -0.245 57.776 58.100 -0.131 0.000 1.202 196 Y CB -0.802 37.545 38.460 -0.189 0.000 0.990 196 Y HN 0.274 nan 8.280 nan 0.000 0.537 197 I N 0.518 121.080 120.570 -0.015 0.000 2.072 197 I HA -0.223 3.953 4.170 0.010 0.000 0.235 197 I C -0.530 175.481 176.117 -0.176 0.000 1.058 197 I CA 1.151 62.387 61.300 -0.107 0.000 1.320 197 I CB -1.737 36.177 38.000 -0.144 0.000 1.047 197 I HN 0.034 nan 8.210 nan 0.000 0.397 198 P HA -0.067 nan 4.420 nan 0.000 0.231 198 P C 0.619 177.859 177.300 -0.099 0.000 1.158 198 P CA 1.340 64.348 63.100 -0.153 0.000 0.763 198 P CB -0.054 31.544 31.700 -0.169 0.000 0.805 199 N N -2.187 116.444 118.700 -0.114 0.000 2.360 199 N HA 0.135 4.881 4.740 0.010 0.000 0.211 199 N C 0.927 176.393 175.510 -0.073 0.000 1.147 199 N CA 0.312 53.322 53.050 -0.067 0.000 0.866 199 N CB 0.805 39.243 38.487 -0.081 0.000 1.206 199 N HN 0.045 nan 8.380 nan 0.000 0.478 200 I N 0.731 121.204 120.570 -0.161 0.000 3.623 200 I HA 0.124 4.300 4.170 0.010 0.000 0.253 200 I C 2.067 177.965 176.117 -0.365 0.000 1.144 200 I CA 0.122 61.275 61.300 -0.245 0.000 1.461 200 I CB -0.819 37.103 38.000 -0.130 0.000 1.575 200 I HN -0.174 nan 8.210 nan 0.000 0.445 201 I N 1.591 122.028 120.570 -0.220 0.000 2.090 201 I HA -0.239 3.937 4.170 0.010 0.000 0.236 201 I C 2.776 178.675 176.117 -0.363 0.000 1.064 201 I CA 1.562 62.731 61.300 -0.218 0.000 1.324 201 I CB -0.943 37.008 38.000 -0.081 0.000 1.044 201 I HN 0.172 nan 8.210 nan 0.000 0.399 202 L N 0.702 121.700 121.223 -0.375 0.000 1.955 202 L HA -0.175 4.170 4.340 0.010 0.000 0.213 202 L C 0.189 176.590 176.870 -0.782 0.000 1.072 202 L CA 2.504 56.972 54.840 -0.620 0.000 0.755 202 L CB -2.451 39.333 42.059 -0.459 0.000 0.888 202 L HN 0.129 nan 8.230 nan 0.000 0.432 203 P HA -0.231 nan 4.420 nan 0.000 0.216 203 P C 1.976 178.928 177.300 -0.579 0.000 1.154 203 P CA 1.669 64.552 63.100 -0.362 0.000 0.865 203 P CB -0.062 31.458 31.700 -0.300 0.000 0.789 204 M N -1.701 117.429 119.600 -0.783 0.000 2.108 204 M HA -0.169 4.316 4.480 0.010 0.000 0.261 204 M C 1.923 177.914 176.300 -0.515 0.000 1.066 204 M CA 1.833 56.728 55.300 -0.675 0.000 1.107 204 M CB -0.619 31.661 32.600 -0.534 0.000 1.356 204 M HN -0.090 nan 8.290 nan 0.000 0.406 205 L N -0.955 119.879 121.223 -0.648 0.000 1.961 205 L HA -0.216 4.130 4.340 0.010 0.000 0.210 205 L C 2.189 178.373 176.870 -1.144 0.000 1.072 205 L CA 1.657 55.923 54.840 -0.957 0.000 0.749 205 L CB -1.005 40.497 42.059 -0.928 0.000 0.889 205 L HN 0.233 nan 8.230 nan 0.000 0.432 206 F N 0.638 120.156 119.950 -0.720 0.000 2.053 206 F HA -0.410 4.123 4.527 0.010 0.000 0.295 206 F C 2.559 178.133 175.800 -0.377 0.000 1.102 206 F CA 1.819 59.559 58.000 -0.433 0.000 1.225 206 F CB -0.745 38.134 39.000 -0.202 0.000 0.961 206 F HN 0.181 nan 8.300 nan 0.000 0.495 207 I N -0.779 119.729 120.570 -0.103 0.000 2.335 207 I HA -0.228 3.948 4.170 0.010 0.000 0.251 207 I C 2.195 178.196 176.117 -0.192 0.000 1.129 207 I CA 1.462 62.717 61.300 -0.074 0.000 1.402 207 I CB -0.582 37.439 38.000 0.036 0.000 1.069 207 I HN 0.200 nan 8.210 nan 0.000 0.424 208 L N 0.211 121.181 121.223 -0.422 0.000 2.093 208 L HA -0.068 4.278 4.340 0.010 0.000 0.208 208 L C 2.127 178.422 176.870 -0.958 0.000 1.085 208 L CA 1.748 56.152 54.840 -0.728 0.000 0.755 208 L CB -0.586 40.930 42.059 -0.904 0.000 0.904 208 L HN 0.132 nan 8.230 nan 0.000 0.435 209 F N 0.157 119.693 119.950 -0.689 0.000 2.060 209 F HA -0.104 4.428 4.527 0.009 0.000 0.295 209 F C 2.472 178.033 175.800 -0.398 0.000 1.120 209 F CA 1.049 58.704 58.000 -0.575 0.000 1.205 209 F CB -1.303 37.626 39.000 -0.119 0.000 0.986 209 F HN -0.033 nan 8.300 nan 0.000 0.470 210 I N 0.107 120.660 120.570 -0.028 0.000 2.182 210 I HA -0.448 3.728 4.170 0.010 0.000 0.248 210 I C 2.689 178.725 176.117 -0.134 0.000 1.073 210 I CA 1.899 63.163 61.300 -0.060 0.000 1.335 210 I CB -0.900 37.073 38.000 -0.045 0.000 1.031 210 I HN 0.260 nan 8.210 nan 0.000 0.420 211 S N 1.463 116.993 115.700 -0.284 0.000 2.374 211 S HA -0.218 4.258 4.470 0.010 0.000 0.227 211 S C 1.329 175.762 174.600 -0.279 0.000 1.037 211 S CA 1.922 59.926 58.200 -0.326 0.000 1.024 211 S CB -0.441 62.361 63.200 -0.663 0.000 0.861 211 S HN 0.654 nan 8.310 nan 0.000 0.456 212 W N 0.462 121.565 121.300 -0.329 0.000 2.926 212 W HA 0.599 5.264 4.660 0.008 0.000 0.419 212 W C 1.300 177.649 176.519 -0.283 0.000 0.993 212 W CA -0.547 56.391 57.345 -0.678 0.000 2.025 212 W CB -1.365 27.562 29.460 -0.889 0.000 1.152 212 W HN -0.013 nan 8.180 nan 0.000 0.659 213 T N 1.338 115.979 114.554 0.144 0.000 2.929 213 T HA -0.098 4.258 4.350 0.010 0.000 0.271 213 T C 1.931 176.755 174.700 0.207 0.000 1.085 213 T CA 2.136 64.328 62.100 0.152 0.000 1.125 213 T CB -0.143 68.743 68.868 0.030 0.000 0.874 213 T HN 0.333 nan 8.240 nan 0.000 0.494 214 A N -0.501 122.341 122.820 0.035 0.000 2.239 214 A HA 0.194 4.519 4.320 0.010 0.000 0.209 214 A C 1.622 179.307 177.584 0.168 0.000 1.171 214 A CA 0.444 52.505 52.037 0.039 0.000 0.768 214 A CB -0.870 18.086 19.000 -0.072 0.000 0.790 214 A HN 0.687 nan 8.150 nan 0.000 0.478 215 F N -2.397 117.683 119.950 0.217 0.000 2.743 215 F HA 0.005 4.537 4.527 0.008 0.000 0.297 215 F C 1.107 176.817 175.800 -0.150 0.000 1.131 215 F CA -0.296 57.672 58.000 -0.054 0.000 1.426 215 F CB 0.230 39.067 39.000 -0.272 0.000 1.116 215 F HN 0.443 nan 8.300 nan 0.000 0.583 216 W N 0.706 122.089 121.300 0.138 0.000 2.390 216 W HA 0.319 4.983 4.660 0.007 0.000 0.397 216 W C 0.215 176.769 176.519 0.058 0.000 0.839 216 W CA -0.069 57.321 57.345 0.075 0.000 2.576 216 W CB 0.508 30.002 29.460 0.056 0.000 1.346 216 W HN -0.248 nan 8.180 nan 0.000 0.708 217 S N -0.686 115.148 115.700 0.224 0.000 2.588 217 S HA 0.543 5.019 4.470 0.010 0.000 0.275 217 S C 0.459 175.131 174.600 0.120 0.000 1.130 217 S CA -0.170 58.123 58.200 0.156 0.000 0.855 217 S CB 1.917 65.201 63.200 0.140 0.000 1.116 217 S HN -0.050 nan 8.310 nan 0.000 0.472 218 T N 1.218 115.836 114.554 0.107 0.000 2.975 218 T HA 0.196 4.552 4.350 0.010 0.000 0.261 218 T C 0.268 175.052 174.700 0.140 0.000 0.984 218 T CA 0.149 62.313 62.100 0.107 0.000 0.911 218 T CB 0.052 68.966 68.868 0.077 0.000 1.127 218 T HN 0.719 nan 8.240 nan 0.000 0.514 219 S N 2.002 117.778 115.700 0.127 0.000 2.455 219 S HA 0.292 4.768 4.470 0.010 0.000 0.278 219 S C 0.632 175.329 174.600 0.162 0.000 1.216 219 S CA -0.716 57.567 58.200 0.138 0.000 1.055 219 S CB 0.627 63.882 63.200 0.092 0.000 0.939 219 S HN 0.224 nan 8.310 nan 0.000 0.494 220 Y N 2.890 123.199 120.300 0.015 0.000 2.049 220 Y HA -0.168 4.386 4.550 0.006 0.000 0.277 220 Y C 2.462 178.327 175.900 -0.058 0.000 1.143 220 Y CA 2.226 60.269 58.100 -0.096 0.000 1.115 220 Y CB -0.456 37.794 38.460 -0.350 0.000 0.975 220 Y HN 0.747 nan 8.280 nan 0.000 0.487 221 E N 0.272 120.502 120.200 0.050 0.000 2.108 221 E HA -0.269 4.087 4.350 0.010 0.000 0.203 221 E C 2.228 178.795 176.600 -0.054 0.000 1.022 221 E CA 1.595 57.979 56.400 -0.026 0.000 0.823 221 E CB -0.605 29.115 29.700 0.034 0.000 0.744 221 E HN 0.518 nan 8.360 nan 0.000 0.456 222 A N 0.360 123.173 122.820 -0.011 0.000 2.067 222 A HA -0.093 4.233 4.320 0.010 0.000 0.217 222 A C 1.852 179.415 177.584 -0.033 0.000 1.156 222 A CA 1.163 53.193 52.037 -0.012 0.000 0.683 222 A CB -0.228 18.782 19.000 0.017 0.000 0.808 222 A HN 0.171 nan 8.150 nan 0.000 0.455 223 N N -0.016 118.652 118.700 -0.054 0.000 2.290 223 N HA -0.075 4.671 4.740 0.010 0.000 0.179 223 N C 1.853 177.280 175.510 -0.138 0.000 1.016 223 N CA 1.650 54.661 53.050 -0.066 0.000 0.871 223 N CB -0.420 38.059 38.487 -0.013 0.000 0.987 223 N HN 0.437 nan 8.380 nan 0.000 0.431 224 V N -1.528 118.226 119.914 -0.267 0.000 2.358 224 V HA -0.130 3.996 4.120 0.010 0.000 0.246 224 V C 2.027 178.040 176.094 -0.134 0.000 1.047 224 V CA 1.824 63.964 62.300 -0.267 0.000 1.035 224 V CB -1.371 30.199 31.823 -0.421 0.000 0.658 224 V HN 0.089 nan 8.190 nan 0.000 0.452 225 T N 1.147 115.635 114.554 -0.110 0.000 2.635 225 T HA -0.139 4.217 4.350 0.010 0.000 0.267 225 T C 1.889 176.566 174.700 -0.038 0.000 1.040 225 T CA 2.209 64.274 62.100 -0.059 0.000 1.156 225 T CB -0.400 68.442 68.868 -0.043 0.000 0.863 225 T HN 0.299 nan 8.240 nan 0.000 0.430 226 L N 1.135 122.334 121.223 -0.040 0.000 1.921 226 L HA -0.100 4.246 4.340 0.010 0.000 0.219 226 L C 2.717 179.579 176.870 -0.013 0.000 1.081 226 L CA 1.862 56.685 54.840 -0.028 0.000 0.771 226 L CB -1.285 40.754 42.059 -0.034 0.000 0.888 226 L HN 0.174 nan 8.230 nan 0.000 0.433 227 V N -0.910 118.988 119.914 -0.026 0.000 2.453 227 V HA -0.245 3.881 4.120 0.010 0.000 0.252 227 V C 2.537 178.699 176.094 0.114 0.000 1.068 227 V CA 1.240 63.549 62.300 0.015 0.000 1.070 227 V CB -0.545 31.273 31.823 -0.008 0.000 0.664 227 V HN 0.278 nan 8.190 nan 0.000 0.461 228 V N -0.597 119.348 119.914 0.053 0.000 2.446 228 V HA -0.129 3.997 4.120 0.010 0.000 0.244 228 V C 2.527 178.649 176.094 0.046 0.000 1.039 228 V CA 1.922 64.258 62.300 0.061 0.000 1.045 228 V CB 0.057 31.888 31.823 0.014 0.000 0.681 228 V HN 0.554 nan 8.190 nan 0.000 0.459 229 S N 0.502 116.217 115.700 0.025 0.000 2.402 229 S HA -0.224 4.252 4.470 0.010 0.000 0.233 229 S C 2.090 176.708 174.600 0.030 0.000 1.030 229 S CA 2.083 60.292 58.200 0.015 0.000 1.003 229 S CB -0.411 62.791 63.200 0.003 0.000 0.813 229 S HN 0.882 nan 8.310 nan 0.000 0.477 230 T N 0.632 115.233 114.554 0.079 0.000 2.896 230 T HA 0.065 4.421 4.350 0.010 0.000 0.263 230 T C 1.736 176.443 174.700 0.011 0.000 1.050 230 T CA 0.745 62.921 62.100 0.126 0.000 1.140 230 T CB -0.528 68.473 68.868 0.222 0.000 0.877 230 T HN 0.224 nan 8.240 nan 0.000 0.457 231 L N 1.009 122.214 121.223 -0.029 0.000 2.081 231 L HA 0.056 4.402 4.340 0.010 0.000 0.212 231 L C 2.241 178.979 176.870 -0.220 0.000 1.080 231 L CA 1.339 55.928 54.840 -0.418 0.000 0.754 231 L CB -0.822 41.190 42.059 -0.078 0.000 0.893 231 L HN 0.325 nan 8.230 nan 0.000 0.433 232 I N -0.543 119.981 120.570 -0.077 0.000 2.090 232 I HA -0.318 3.858 4.170 0.010 0.000 0.236 232 I C 2.530 178.609 176.117 -0.063 0.000 1.064 232 I CA 1.365 62.636 61.300 -0.048 0.000 1.324 232 I CB -0.593 37.389 38.000 -0.029 0.000 1.044 232 I HN 0.373 nan 8.210 nan 0.000 0.399 233 A N -0.345 122.449 122.820 -0.043 0.000 2.093 233 A HA -0.336 3.990 4.320 0.010 0.000 0.222 233 A C 2.052 179.662 177.584 0.044 0.000 1.162 233 A CA 2.333 54.353 52.037 -0.029 0.000 0.655 233 A CB -1.066 17.968 19.000 0.057 0.000 0.805 233 A HN 0.645 nan 8.150 nan 0.000 0.461 234 H N -0.648 118.346 119.070 -0.125 0.000 2.372 234 H HA 0.107 4.669 4.556 0.010 0.000 0.301 234 H C 1.700 176.935 175.328 -0.155 0.000 1.065 234 H CA 1.520 57.470 56.048 -0.163 0.000 1.364 234 H CB -0.189 29.233 29.762 -0.566 0.000 1.406 234 H HN 0.407 nan 8.280 nan 0.000 0.521 235 I N 0.550 121.046 120.570 -0.124 0.000 2.264 235 I HA -0.295 3.881 4.170 0.010 0.000 0.248 235 I C 2.682 178.736 176.117 -0.106 0.000 1.111 235 I CA 1.046 62.319 61.300 -0.046 0.000 1.382 235 I CB -0.480 37.545 38.000 0.041 0.000 1.060 235 I HN 0.443 nan 8.210 nan 0.000 0.418 236 A N 1.074 123.797 122.820 -0.163 0.000 1.841 236 A HA -0.223 4.103 4.320 0.010 0.000 0.216 236 A C 2.154 179.549 177.584 -0.315 0.000 1.199 236 A CA 1.689 53.567 52.037 -0.266 0.000 0.621 236 A CB -1.234 17.533 19.000 -0.389 0.000 0.835 236 A HN 0.326 nan 8.150 nan 0.000 0.445 237 F N 0.042 119.880 119.950 -0.187 0.000 2.065 237 F HA -0.276 4.257 4.527 0.009 0.000 0.298 237 F C 2.318 177.978 175.800 -0.233 0.000 1.112 237 F CA 1.837 59.709 58.000 -0.213 0.000 1.212 237 F CB -0.735 38.118 39.000 -0.246 0.000 0.975 237 F HN 0.357 nan 8.300 nan 0.000 0.476 238 N N 0.847 119.445 118.700 -0.169 0.000 2.069 238 N HA -0.241 4.505 4.740 0.010 0.000 0.196 238 N C 1.673 177.163 175.510 -0.033 0.000 1.024 238 N CA 1.997 54.975 53.050 -0.121 0.000 0.869 238 N CB -0.364 38.091 38.487 -0.053 0.000 1.035 238 N HN 0.260 nan 8.380 nan 0.000 0.434 239 I N -0.486 120.055 120.570 -0.049 0.000 2.163 239 I HA -0.197 3.979 4.170 0.010 0.000 0.240 239 I C 2.076 178.160 176.117 -0.054 0.000 1.081 239 I CA 0.498 61.771 61.300 -0.046 0.000 1.353 239 I CB -0.301 37.665 38.000 -0.057 0.000 1.054 239 I HN 0.235 nan 8.210 nan 0.000 0.407 240 L N 0.252 121.432 121.223 -0.072 0.000 2.197 240 L HA -0.225 4.120 4.340 0.010 0.000 0.215 240 L C 2.098 178.953 176.870 -0.026 0.000 1.095 240 L CA 1.775 56.579 54.840 -0.060 0.000 0.764 240 L CB -0.309 41.707 42.059 -0.072 0.000 0.897 240 L HN 0.014 nan 8.230 nan 0.000 0.436 241 V N -0.971 118.940 119.914 -0.004 0.000 2.436 241 V HA -0.122 4.004 4.120 0.010 0.000 0.240 241 V C 2.291 178.365 176.094 -0.033 0.000 1.040 241 V CA 1.248 63.560 62.300 0.020 0.000 1.052 241 V CB -0.156 31.712 31.823 0.075 0.000 0.707 241 V HN 0.542 nan 8.190 nan 0.000 0.469 242 E N -0.364 119.813 120.200 -0.040 0.000 2.448 242 E HA -0.232 4.124 4.350 0.010 0.000 0.203 242 E C 1.904 178.448 176.600 -0.092 0.000 1.046 242 E CA 1.501 57.857 56.400 -0.073 0.000 0.871 242 E CB 0.082 29.758 29.700 -0.040 0.000 0.790 242 E HN 0.546 nan 8.360 nan 0.000 0.545 243 T N 0.262 114.772 114.554 -0.074 0.000 2.866 243 T HA 0.017 4.372 4.350 0.010 0.000 0.250 243 T C 1.248 175.902 174.700 -0.077 0.000 1.033 243 T CA 0.407 62.465 62.100 -0.069 0.000 1.145 243 T CB 0.021 68.857 68.868 -0.054 0.000 0.866 243 T HN 0.133 nan 8.240 nan 0.000 0.434 244 N N 1.629 120.287 118.700 -0.071 0.000 2.410 244 N HA 0.186 4.932 4.740 0.010 0.000 0.231 244 N C -1.089 174.335 175.510 -0.144 0.000 1.172 244 N CA 0.138 53.154 53.050 -0.057 0.000 0.849 244 N CB 0.183 38.674 38.487 0.008 0.000 1.116 244 N HN 0.195 nan 8.380 nan 0.000 0.485 245 L N 0.930 122.012 121.223 -0.235 0.000 2.526 245 L HA 0.453 4.799 4.340 0.010 0.000 0.263 245 L C -2.353 174.287 176.870 -0.385 0.000 0.943 245 L CA -1.791 52.778 54.840 -0.452 0.000 0.859 245 L CB 2.511 44.243 42.059 -0.544 0.000 1.313 245 L HN -0.075 nan 8.230 nan 0.000 0.406 246 P HA 0.168 nan 4.420 nan 0.000 0.274 246 P C -1.013 176.125 177.300 -0.269 0.000 1.256 246 P CA -0.497 62.428 63.100 -0.292 0.000 0.795 246 P CB 0.582 32.140 31.700 -0.236 0.000 1.038 247 K N 1.238 121.539 120.400 -0.166 0.000 2.278 247 K HA 0.119 4.445 4.320 0.010 0.000 0.237 247 K C 0.597 177.103 176.600 -0.158 0.000 1.229 247 K CA 0.162 56.359 56.287 -0.149 0.000 1.155 247 K CB -1.324 31.121 32.500 -0.092 0.000 1.590 247 K HN 0.542 nan 8.250 nan 0.000 0.290 248 T N -0.911 113.484 114.554 -0.265 0.000 2.906 248 T HA 0.127 4.482 4.350 0.010 0.000 0.320 248 T C -1.469 173.047 174.700 -0.307 0.000 1.088 248 T CA -0.940 60.932 62.100 -0.380 0.000 1.120 248 T CB 0.725 69.006 68.868 -0.978 0.000 1.000 248 T HN 0.161 nan 8.240 nan 0.000 0.550 249 P HA 0.199 nan 4.420 nan 0.000 0.261 249 P C -0.412 176.924 177.300 0.061 0.000 1.268 249 P CA -0.018 63.080 63.100 -0.003 0.000 0.833 249 P CB -0.232 31.527 31.700 0.098 0.000 1.231 250 Y N -2.072 118.250 120.300 0.035 0.000 2.732 250 Y HA 0.800 5.356 4.550 0.010 0.000 0.327 250 Y C 0.043 175.978 175.900 0.058 0.000 1.162 250 Y CA -2.279 55.843 58.100 0.036 0.000 1.238 250 Y CB 0.033 38.511 38.460 0.030 0.000 1.443 250 Y HN -0.362 nan 8.280 nan 0.000 0.584 251 M N 2.175 121.931 119.600 0.260 0.000 2.205 251 M HA 0.410 4.896 4.480 0.010 0.000 0.344 251 M C -0.675 175.862 176.300 0.395 0.000 1.085 251 M CA -0.397 55.036 55.300 0.222 0.000 1.001 251 M CB 1.326 34.076 32.600 0.249 0.000 1.626 251 M HN 0.869 nan 8.290 nan 0.000 0.442 252 T N 2.196 116.946 114.554 0.326 0.000 2.828 252 T HA 0.156 4.512 4.350 0.010 0.000 0.290 252 T C 0.636 175.765 174.700 0.715 0.000 1.019 252 T CA -0.340 62.059 62.100 0.498 0.000 1.031 252 T CB 0.450 69.522 68.868 0.340 0.000 1.001 252 T HN 0.688 nan 8.240 nan 0.000 0.531 253 Y N 1.886 122.623 120.300 0.728 0.000 2.133 253 Y HA -0.101 4.455 4.550 0.010 0.000 0.287 253 Y C 2.745 178.796 175.900 0.251 0.000 1.134 253 Y CA 2.329 60.739 58.100 0.517 0.000 1.133 253 Y CB -1.212 37.646 38.460 0.663 0.000 0.987 253 Y HN 0.825 nan 8.280 nan 0.000 0.502 254 T N -2.079 112.616 114.554 0.234 0.000 2.962 254 T HA -0.053 4.303 4.350 0.010 0.000 0.270 254 T C 2.139 176.899 174.700 0.102 0.000 1.088 254 T CA 0.956 63.102 62.100 0.077 0.000 1.127 254 T CB -1.126 67.899 68.868 0.262 0.000 0.883 254 T HN 0.448 nan 8.240 nan 0.000 0.493 255 G N 1.010 109.917 108.800 0.180 0.000 2.448 255 G HA2 0.173 4.139 3.960 0.010 0.000 0.218 255 G HA3 0.173 4.139 3.960 0.010 0.000 0.218 255 G C 1.663 176.668 174.900 0.176 0.000 1.135 255 G CA 0.593 45.791 45.100 0.164 0.000 0.784 255 G HN 0.671 nan 8.290 nan 0.000 0.543 256 A N 1.673 124.564 122.820 0.118 0.000 1.823 256 A HA 0.095 4.421 4.320 0.010 0.000 0.214 256 A C 2.382 180.012 177.584 0.076 0.000 1.225 256 A CA 1.313 53.403 52.037 0.089 0.000 0.604 256 A CB -0.660 18.297 19.000 -0.072 0.000 0.878 256 A HN 0.642 nan 8.150 nan 0.000 0.450 257 I N -1.568 118.920 120.570 -0.138 0.000 2.399 257 I HA -0.211 3.965 4.170 0.010 0.000 0.254 257 I C 2.101 178.249 176.117 0.052 0.000 1.146 257 I CA 2.068 63.295 61.300 -0.122 0.000 1.412 257 I CB -0.245 37.570 38.000 -0.308 0.000 1.076 257 I HN 0.354 nan 8.210 nan 0.000 0.432 258 I N 0.098 120.738 120.570 0.116 0.000 2.439 258 I HA -0.220 3.956 4.170 0.010 0.000 0.251 258 I C 2.227 178.581 176.117 0.394 0.000 1.139 258 I CA 1.200 62.630 61.300 0.217 0.000 1.438 258 I CB -0.103 37.989 38.000 0.152 0.000 1.085 258 I HN 0.327 nan 8.210 nan 0.000 0.427 259 F N 0.067 120.176 119.950 0.265 0.000 2.270 259 F HA -0.106 4.428 4.527 0.011 0.000 0.295 259 F C 2.260 178.259 175.800 0.332 0.000 1.087 259 F CA 1.143 59.365 58.000 0.370 0.000 1.365 259 F CB -0.132 39.000 39.000 0.221 0.000 1.056 259 F HN -0.059 nan 8.300 nan 0.000 0.506 260 M N 0.472 120.292 119.600 0.367 0.000 2.082 260 M HA -0.265 4.221 4.480 0.010 0.000 0.258 260 M C 2.175 178.629 176.300 0.257 0.000 1.071 260 M CA 1.971 57.442 55.300 0.285 0.000 1.103 260 M CB -0.572 32.151 32.600 0.204 0.000 1.307 260 M HN 0.191 nan 8.290 nan 0.000 0.409 261 I N -0.356 120.308 120.570 0.157 0.000 2.236 261 I HA -0.351 3.825 4.170 0.010 0.000 0.249 261 I C 2.231 178.392 176.117 0.073 0.000 1.102 261 I CA 1.809 63.130 61.300 0.035 0.000 1.365 261 I CB -1.520 36.380 38.000 -0.166 0.000 1.051 261 I HN 0.339 nan 8.210 nan 0.000 0.420 262 Y N 0.507 120.804 120.300 -0.006 0.000 2.256 262 Y HA -0.229 4.327 4.550 0.009 0.000 0.288 262 Y C 2.348 178.301 175.900 0.088 0.000 1.155 262 Y CA 1.212 59.286 58.100 -0.044 0.000 1.203 262 Y CB -0.358 37.965 38.460 -0.229 0.000 0.980 262 Y HN 0.091 nan 8.280 nan 0.000 0.530 263 L N -2.121 119.261 121.223 0.265 0.000 2.131 263 L HA -0.121 4.225 4.340 0.010 0.000 0.206 263 L C 1.924 179.004 176.870 0.350 0.000 1.087 263 L CA 1.363 56.359 54.840 0.260 0.000 0.767 263 L CB -1.309 40.862 42.059 0.186 0.000 0.917 263 L HN 0.090 nan 8.230 nan 0.000 0.441 264 F N -1.839 118.219 119.950 0.180 0.000 2.269 264 F HA -0.203 4.329 4.527 0.009 0.000 0.301 264 F C 2.172 178.093 175.800 0.202 0.000 1.082 264 F CA 0.949 59.051 58.000 0.172 0.000 1.360 264 F CB -0.876 38.241 39.000 0.196 0.000 1.041 264 F HN 0.076 nan 8.300 nan 0.000 0.512 265 Y N -2.466 118.021 120.300 0.311 0.000 2.395 265 Y HA -0.141 4.415 4.550 0.009 0.000 0.293 265 Y C 2.241 178.322 175.900 0.302 0.000 1.123 265 Y CA 0.768 59.003 58.100 0.226 0.000 1.227 265 Y CB -0.538 37.975 38.460 0.088 0.000 1.012 265 Y HN 0.014 nan 8.280 nan 0.000 0.552 266 F N -0.015 120.104 119.950 0.281 0.000 2.094 266 F HA -0.132 4.402 4.527 0.011 0.000 0.291 266 F C 2.430 178.344 175.800 0.191 0.000 1.109 266 F CA 1.446 59.564 58.000 0.195 0.000 1.221 266 F CB -0.851 38.229 39.000 0.133 0.000 1.014 266 F HN -0.115 nan 8.300 nan 0.000 0.473 267 V N -0.688 119.364 119.914 0.230 0.000 2.759 267 V HA -0.010 4.116 4.120 0.010 0.000 0.256 267 V C 2.191 178.525 176.094 0.399 0.000 1.080 267 V CA 1.354 63.751 62.300 0.161 0.000 1.101 267 V CB -1.720 30.142 31.823 0.066 0.000 0.698 267 V HN 0.331 nan 8.190 nan 0.000 0.477 268 A N 0.567 123.705 122.820 0.530 0.000 1.841 268 A HA -0.073 4.252 4.320 0.010 0.000 0.214 268 A C 2.386 180.109 177.584 0.231 0.000 1.195 268 A CA 2.077 54.412 52.037 0.498 0.000 0.611 268 A CB -1.034 18.190 19.000 0.373 0.000 0.835 268 A HN 0.427 nan 8.150 nan 0.000 0.443 269 V N 0.435 120.436 119.914 0.146 0.000 2.469 269 V HA -0.248 3.878 4.120 0.010 0.000 0.251 269 V C 2.417 178.512 176.094 0.002 0.000 1.064 269 V CA 1.710 64.042 62.300 0.054 0.000 1.066 269 V CB -0.571 31.279 31.823 0.045 0.000 0.667 269 V HN 0.504 nan 8.190 nan 0.000 0.461 270 I N -0.403 120.128 120.570 -0.066 0.000 2.202 270 I HA -0.150 4.026 4.170 0.010 0.000 0.242 270 I C 2.526 178.662 176.117 0.031 0.000 1.091 270 I CA 1.492 62.734 61.300 -0.097 0.000 1.368 270 I CB -1.051 36.846 38.000 -0.172 0.000 1.058 270 I HN 0.445 nan 8.210 nan 0.000 0.410 271 E N 1.259 121.521 120.200 0.103 0.000 2.000 271 E HA -0.196 4.160 4.350 0.010 0.000 0.199 271 E C 2.254 178.933 176.600 0.131 0.000 1.011 271 E CA 2.681 59.142 56.400 0.103 0.000 0.836 271 E CB -0.336 29.424 29.700 0.100 0.000 0.778 271 E HN 0.275 nan 8.360 nan 0.000 0.462 272 V N 0.058 120.079 119.914 0.178 0.000 2.311 272 V HA -0.326 3.800 4.120 0.010 0.000 0.256 272 V C 2.447 178.727 176.094 0.310 0.000 1.077 272 V CA 2.778 65.207 62.300 0.216 0.000 1.067 272 V CB -1.803 30.111 31.823 0.152 0.000 0.659 272 V HN 0.183 nan 8.190 nan 0.000 0.451 273 T N -0.186 114.535 114.554 0.278 0.000 2.708 273 T HA -0.121 4.234 4.350 0.010 0.000 0.266 273 T C 1.972 176.774 174.700 0.171 0.000 1.037 273 T CA 1.816 64.089 62.100 0.288 0.000 1.146 273 T CB -0.293 68.682 68.868 0.179 0.000 0.865 273 T HN 0.338 nan 8.240 nan 0.000 0.435 274 V N 1.521 121.510 119.914 0.125 0.000 2.307 274 V HA -0.112 4.014 4.120 0.010 0.000 0.245 274 V C 2.353 178.509 176.094 0.103 0.000 1.045 274 V CA 1.510 63.873 62.300 0.105 0.000 1.024 274 V CB -0.518 31.342 31.823 0.062 0.000 0.651 274 V HN 0.522 nan 8.190 nan 0.000 0.449 275 Q N -1.297 118.562 119.800 0.097 0.000 2.594 275 Q HA -0.223 4.123 4.340 0.010 0.000 0.215 275 Q C 1.267 177.342 176.000 0.124 0.000 0.962 275 Q CA 1.282 57.133 55.803 0.080 0.000 1.003 275 Q CB -0.134 28.649 28.738 0.075 0.000 1.000 275 Q HN 0.889 nan 8.270 nan 0.000 0.571 276 H N -2.176 116.879 119.070 -0.024 0.000 2.237 276 H HA 0.009 4.569 4.556 0.006 0.000 0.187 276 H C -0.088 175.196 175.328 -0.073 0.000 0.879 276 H CA -0.153 55.828 56.048 -0.111 0.000 0.932 276 H CB -0.034 29.526 29.762 -0.337 0.000 1.159 276 H HN 0.267 nan 8.280 nan 0.000 0.388 277 Y N 1.315 121.572 120.300 -0.071 0.000 2.550 277 Y HA 0.257 4.813 4.550 0.009 0.000 0.351 277 Y C 0.245 176.091 175.900 -0.091 0.000 1.160 277 Y CA 0.527 58.569 58.100 -0.097 0.000 1.337 277 Y CB -0.152 38.285 38.460 -0.038 0.000 1.196 277 Y HN 0.358 nan 8.280 nan 0.000 0.498 278 L N -0.043 121.098 121.223 -0.137 0.000 4.269 278 L HA 0.196 4.542 4.340 0.010 0.000 0.423 278 L C 0.453 177.244 176.870 -0.132 0.000 1.158 278 L CA 0.132 54.896 54.840 -0.127 0.000 1.472 278 L CB 0.098 42.138 42.059 -0.033 0.000 1.521 278 L HN 0.037 nan 8.230 nan 0.000 0.603 279 K N -1.040 119.249 120.400 -0.185 0.000 2.554 279 K HA 0.193 4.519 4.320 0.010 0.000 0.211 279 K C 1.172 177.628 176.600 -0.240 0.000 1.226 279 K CA 0.993 57.176 56.287 -0.174 0.000 1.025 279 K CB 1.028 33.456 32.500 -0.120 0.000 1.021 279 K HN 0.222 nan 8.250 nan 0.000 0.600 280 V N -1.370 118.345 119.914 -0.331 0.000 3.125 280 V HA 0.232 4.357 4.120 0.010 0.000 0.249 280 V C 0.350 176.283 176.094 -0.268 0.000 1.113 280 V CA -0.012 62.101 62.300 -0.312 0.000 1.106 280 V CB 0.122 31.718 31.823 -0.379 0.000 0.768 280 V HN -0.008 nan 8.190 nan 0.000 0.468 281 E N 2.030 122.037 120.200 -0.322 0.000 2.257 281 E HA 0.263 4.619 4.350 0.010 0.000 0.278 281 E C 0.314 176.800 176.600 -0.190 0.000 1.049 281 E CA 0.120 56.352 56.400 -0.281 0.000 0.876 281 E CB 1.419 30.911 29.700 -0.346 0.000 1.035 281 E HN 0.394 nan 8.360 nan 0.000 0.419 282 S N 2.996 118.609 115.700 -0.145 0.000 3.188 282 S HA -0.083 4.393 4.470 0.010 0.000 0.257 282 S C 0.841 175.384 174.600 -0.095 0.000 1.163 282 S CA 0.350 58.484 58.200 -0.109 0.000 1.259 282 S CB -0.380 62.768 63.200 -0.086 0.000 0.995 282 S HN 0.376 nan 8.310 nan 0.000 0.474 283 Q N 0.947 120.683 119.800 -0.107 0.000 2.465 283 Q HA 0.187 4.533 4.340 0.010 0.000 0.361 283 Q C -2.036 173.916 176.000 -0.079 0.000 0.957 283 Q CA -1.945 53.806 55.803 -0.087 0.000 1.065 283 Q CB 0.261 28.945 28.738 -0.089 0.000 1.274 283 Q HN 0.235 nan 8.270 nan 0.000 0.421 284 P HA -0.105 nan 4.420 nan 0.000 0.228 284 P C 0.851 178.117 177.300 -0.057 0.000 1.151 284 P CA 0.999 64.060 63.100 -0.065 0.000 0.770 284 P CB 0.158 31.823 31.700 -0.058 0.000 0.786 285 A N 0.212 122.999 122.820 -0.055 0.000 1.869 285 A HA -0.297 4.029 4.320 0.010 0.000 0.218 285 A C 2.403 179.954 177.584 -0.055 0.000 1.203 285 A CA 2.341 54.347 52.037 -0.051 0.000 0.638 285 A CB -1.088 17.884 19.000 -0.047 0.000 0.831 285 A HN 0.062 nan 8.150 nan 0.000 0.450 286 R N -0.824 119.643 120.500 -0.056 0.000 2.062 286 R HA 0.178 4.524 4.340 0.010 0.000 0.226 286 R C 2.338 178.600 176.300 -0.064 0.000 1.125 286 R CA 1.475 57.541 56.100 -0.057 0.000 0.966 286 R CB -0.845 29.425 30.300 -0.050 0.000 0.861 286 R HN 0.464 nan 8.270 nan 0.000 0.433 287 A N 0.767 123.551 122.820 -0.060 0.000 1.885 287 A HA -0.247 4.079 4.320 0.010 0.000 0.215 287 A C 2.273 179.811 177.584 -0.077 0.000 1.255 287 A CA 2.469 54.471 52.037 -0.058 0.000 0.692 287 A CB -1.627 17.344 19.000 -0.048 0.000 0.842 287 A HN 0.471 nan 8.150 nan 0.000 0.465 288 A N -1.414 121.362 122.820 -0.073 0.000 2.204 288 A HA -0.101 4.225 4.320 0.010 0.000 0.220 288 A C 2.311 179.825 177.584 -0.116 0.000 1.165 288 A CA 2.321 54.303 52.037 -0.092 0.000 0.671 288 A CB -0.819 18.138 19.000 -0.072 0.000 0.792 288 A HN 0.645 nan 8.150 nan 0.000 0.473 289 S N -0.666 114.972 115.700 -0.104 0.000 2.348 289 S HA -0.033 4.443 4.470 0.010 0.000 0.219 289 S C 1.881 176.395 174.600 -0.143 0.000 1.033 289 S CA 0.920 59.053 58.200 -0.111 0.000 0.974 289 S CB -0.378 62.771 63.200 -0.085 0.000 0.868 289 S HN 0.515 nan 8.310 nan 0.000 0.459 290 I N 1.385 121.873 120.570 -0.138 0.000 2.039 290 I HA -0.231 3.945 4.170 0.010 0.000 0.233 290 I C 2.491 178.442 176.117 -0.277 0.000 1.040 290 I CA 1.852 63.048 61.300 -0.172 0.000 1.308 290 I CB -1.497 36.425 38.000 -0.130 0.000 1.035 290 I HN 0.331 nan 8.210 nan 0.000 0.392 291 T N 0.590 114.979 114.554 -0.276 0.000 2.701 291 T HA -0.308 4.048 4.350 0.010 0.000 0.265 291 T C 2.034 176.433 174.700 -0.502 0.000 1.032 291 T CA 1.685 63.556 62.100 -0.381 0.000 1.158 291 T CB -0.415 68.318 68.868 -0.225 0.000 0.854 291 T HN 0.198 nan 8.240 nan 0.000 0.463 292 R N 0.893 121.165 120.500 -0.379 0.000 2.115 292 R HA 0.151 4.497 4.340 0.010 0.000 0.230 292 R C 2.597 178.665 176.300 -0.387 0.000 1.111 292 R CA 1.498 57.364 56.100 -0.391 0.000 0.976 292 R CB -0.978 29.170 30.300 -0.254 0.000 0.870 292 R HN 0.502 nan 8.270 nan 0.000 0.445 293 A N -0.097 122.523 122.820 -0.334 0.000 1.854 293 A HA -0.089 4.237 4.320 0.010 0.000 0.214 293 A C 2.291 179.663 177.584 -0.353 0.000 1.192 293 A CA 1.613 53.486 52.037 -0.273 0.000 0.611 293 A CB -0.697 18.183 19.000 -0.200 0.000 0.832 293 A HN 0.331 nan 8.150 nan 0.000 0.442 294 S N 0.118 115.493 115.700 -0.542 0.000 2.407 294 S HA -0.329 4.146 4.470 0.010 0.000 0.244 294 S C 1.914 176.063 174.600 -0.752 0.000 1.077 294 S CA 2.073 59.733 58.200 -0.899 0.000 1.159 294 S CB -0.546 61.513 63.200 -1.901 0.000 1.045 294 S HN 0.641 nan 8.310 nan 0.000 0.438 295 R N 0.058 120.104 120.500 -0.756 0.000 2.276 295 R HA -0.101 4.245 4.340 0.010 0.000 0.243 295 R C 1.569 177.776 176.300 -0.155 0.000 1.161 295 R CA 1.117 56.929 56.100 -0.479 0.000 1.007 295 R CB -0.325 29.451 30.300 -0.873 0.000 0.867 295 R HN 0.397 nan 8.270 nan 0.000 0.472 296 I N -1.162 119.298 120.570 -0.182 0.000 3.443 296 I HA 0.075 4.251 4.170 0.010 0.000 0.277 296 I C 2.308 178.395 176.117 -0.051 0.000 1.169 296 I CA 0.604 61.858 61.300 -0.077 0.000 1.419 296 I CB -1.158 36.800 38.000 -0.069 0.000 1.331 296 I HN 0.030 nan 8.210 nan 0.000 0.458 297 A N 1.316 124.100 122.820 -0.061 0.000 1.851 297 A HA -0.214 4.112 4.320 0.010 0.000 0.216 297 A C 2.273 179.900 177.584 0.072 0.000 1.195 297 A CA 1.570 53.611 52.037 0.008 0.000 0.622 297 A CB -1.184 17.824 19.000 0.013 0.000 0.831 297 A HN 0.269 nan 8.150 nan 0.000 0.444 298 F N 0.215 120.018 119.950 -0.245 0.000 2.011 298 F HA -0.174 4.361 4.527 0.012 0.000 0.296 298 F C -0.035 175.643 175.800 -0.203 0.000 1.144 298 F CA 2.147 59.980 58.000 -0.278 0.000 1.185 298 F CB -1.421 37.255 39.000 -0.539 0.000 0.961 298 F HN 0.173 nan 8.300 nan 0.000 0.485 299 P HA -0.173 nan 4.420 nan 0.000 0.216 299 P C 1.763 179.180 177.300 0.194 0.000 1.154 299 P CA 1.543 64.657 63.100 0.024 0.000 0.865 299 P CB -0.083 31.600 31.700 -0.029 0.000 0.789 300 V N -0.641 119.345 119.914 0.119 0.000 2.270 300 V HA -0.189 3.936 4.120 0.010 0.000 0.245 300 V C 2.468 178.659 176.094 0.163 0.000 1.043 300 V CA 1.706 64.077 62.300 0.118 0.000 1.014 300 V CB -1.208 30.649 31.823 0.058 0.000 0.645 300 V HN -0.059 nan 8.190 nan 0.000 0.447 301 V N -0.385 119.629 119.914 0.167 0.000 2.324 301 V HA -0.314 3.812 4.120 0.010 0.000 0.250 301 V C 2.135 178.465 176.094 0.394 0.000 1.060 301 V CA 2.519 64.939 62.300 0.200 0.000 1.042 301 V CB -0.854 31.018 31.823 0.081 0.000 0.650 301 V HN 0.518 nan 8.190 nan 0.000 0.450 302 F N 0.411 120.616 119.950 0.425 0.000 2.000 302 F HA -0.255 4.278 4.527 0.011 0.000 0.296 302 F C 2.250 178.143 175.800 0.155 0.000 1.159 302 F CA 2.153 60.330 58.000 0.295 0.000 1.183 302 F CB -0.712 38.452 39.000 0.274 0.000 0.959 302 F HN 0.047 nan 8.300 nan 0.000 0.490 303 L N -0.464 120.920 121.223 0.269 0.000 2.197 303 L HA -0.252 4.094 4.340 0.010 0.000 0.215 303 L C 2.126 179.004 176.870 0.012 0.000 1.095 303 L CA 1.165 56.060 54.840 0.092 0.000 0.764 303 L CB -0.407 41.748 42.059 0.160 0.000 0.897 303 L HN 0.368 nan 8.230 nan 0.000 0.436 304 L N -0.695 120.562 121.223 0.057 0.000 2.034 304 L HA -0.039 4.307 4.340 0.010 0.000 0.203 304 L C 2.658 179.534 176.870 0.010 0.000 1.074 304 L CA 1.849 56.710 54.840 0.035 0.000 0.748 304 L CB -0.740 41.355 42.059 0.059 0.000 0.905 304 L HN 0.232 nan 8.230 nan 0.000 0.439 305 A N -0.577 122.261 122.820 0.029 0.000 1.948 305 A HA -0.290 4.036 4.320 0.010 0.000 0.220 305 A C 2.069 179.603 177.584 -0.084 0.000 1.177 305 A CA 2.342 54.388 52.037 0.015 0.000 0.636 305 A CB -0.964 18.098 19.000 0.103 0.000 0.815 305 A HN 0.592 nan 8.150 nan 0.000 0.449 306 N N -0.307 118.260 118.700 -0.222 0.000 2.106 306 N HA -0.049 4.697 4.740 0.010 0.000 0.188 306 N C 1.536 176.997 175.510 -0.082 0.000 1.029 306 N CA 1.511 54.419 53.050 -0.235 0.000 0.848 306 N CB -0.335 37.922 38.487 -0.383 0.000 1.007 306 N HN 0.544 nan 8.380 nan 0.000 0.423 307 I N 0.556 121.097 120.570 -0.049 0.000 2.127 307 I HA -0.260 3.915 4.170 0.010 0.000 0.241 307 I C 1.603 177.768 176.117 0.080 0.000 1.075 307 I CA 0.707 62.011 61.300 0.007 0.000 1.334 307 I CB -0.257 37.738 38.000 -0.008 0.000 1.040 307 I HN 0.147 nan 8.210 nan 0.000 0.405 308 I N 0.040 120.650 120.570 0.065 0.000 2.118 308 I HA -0.304 3.872 4.170 0.010 0.000 0.241 308 I C 2.546 178.778 176.117 0.192 0.000 1.070 308 I CA 1.708 63.085 61.300 0.128 0.000 1.327 308 I CB -1.373 36.681 38.000 0.090 0.000 1.034 308 I HN 0.227 nan 8.210 nan 0.000 0.405 309 L N 1.114 122.400 121.223 0.104 0.000 1.961 309 L HA -0.148 4.197 4.340 0.010 0.000 0.210 309 L C 2.720 179.680 176.870 0.150 0.000 1.072 309 L CA 2.348 57.234 54.840 0.076 0.000 0.749 309 L CB -1.260 40.763 42.059 -0.060 0.000 0.889 309 L HN 0.268 nan 8.230 nan 0.000 0.432 310 A N -0.841 122.070 122.820 0.152 0.000 1.896 310 A HA -0.378 3.948 4.320 0.010 0.000 0.220 310 A C 2.337 180.052 177.584 0.218 0.000 1.206 310 A CA 2.530 54.652 52.037 0.143 0.000 0.647 310 A CB -1.484 17.500 19.000 -0.027 0.000 0.828 310 A HN 0.543 nan 8.150 nan 0.000 0.455 311 F N -0.008 120.004 119.950 0.104 0.000 2.126 311 F HA -0.169 4.364 4.527 0.010 0.000 0.299 311 F C 1.782 177.741 175.800 0.264 0.000 1.096 311 F CA 1.872 59.958 58.000 0.143 0.000 1.255 311 F CB -0.390 38.663 39.000 0.088 0.000 0.997 311 F HN 0.194 nan 8.300 nan 0.000 0.479 312 L N -0.817 120.544 121.223 0.230 0.000 2.265 312 L HA -0.159 4.187 4.340 0.010 0.000 0.215 312 L C 1.511 178.642 176.870 0.435 0.000 1.117 312 L CA 1.651 56.632 54.840 0.236 0.000 0.782 312 L CB -1.045 41.240 42.059 0.377 0.000 0.914 312 L HN 0.157 nan 8.230 nan 0.000 0.441 313 F N -2.683 117.369 119.950 0.170 0.000 2.390 313 F HA 0.117 4.650 4.527 0.010 0.000 0.281 313 F C 1.929 177.745 175.800 0.027 0.000 1.016 313 F CA 0.629 58.734 58.000 0.174 0.000 1.286 313 F CB -0.739 38.472 39.000 0.351 0.000 1.134 313 F HN -0.097 nan 8.300 nan 0.000 0.597 314 F N -0.039 119.934 119.950 0.038 0.000 2.188 314 F HA 0.222 4.755 4.527 0.010 0.000 0.289 314 F C 2.608 178.343 175.800 -0.108 0.000 1.082 314 F CA 0.950 58.902 58.000 -0.080 0.000 1.282 314 F CB -1.558 37.355 39.000 -0.146 0.000 1.060 314 F HN -0.056 nan 8.300 nan 0.000 0.493 315 G N -1.144 107.701 108.800 0.075 0.000 2.708 315 G HA2 -0.073 3.893 3.960 0.010 0.000 0.210 315 G HA3 -0.073 3.893 3.960 0.010 0.000 0.210 315 G C 0.002 174.755 174.900 -0.244 0.000 1.141 315 G CA 0.485 45.536 45.100 -0.081 0.000 0.788 315 G HN 0.229 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.727 119.950 -0.372 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.822 58.000 -0.296 0.000 1.383 316 F CB 0.000 38.776 39.000 -0.374 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574