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 2a27_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRRS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.030 0.000 1.382 2 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 P HA 0.415 nan 4.420 nan 0.000 0.277 3 P C 0.006 177.440 177.300 0.223 0.000 1.271 3 P CA -0.559 62.601 63.100 0.100 0.000 0.795 3 P CB 0.518 32.210 31.700 -0.012 0.000 1.101 4 F N 0.012 119.900 119.950 -0.102 0.000 2.572 4 F HA 0.141 4.667 4.527 -0.002 0.000 0.370 4 F C 1.554 177.266 175.800 -0.148 0.000 1.103 4 F CA -0.374 57.550 58.000 -0.125 0.000 1.286 4 F CB -0.282 38.670 39.000 -0.079 0.000 1.105 4 F HN 0.135 nan 8.300 nan 0.000 0.583 5 K N 1.823 122.155 120.400 -0.115 0.000 2.448 5 K HA -0.045 4.274 4.320 -0.002 0.000 0.278 5 K C 0.478 177.070 176.600 -0.012 0.000 1.009 5 K CA 0.083 56.249 56.287 -0.202 0.000 0.995 5 K CB 0.364 32.477 32.500 -0.646 0.000 0.917 5 K HN 0.463 nan 8.250 nan 0.000 0.481 6 Q N 2.102 121.925 119.800 0.039 0.000 2.189 6 Q HA 0.064 4.402 4.340 -0.002 0.000 0.221 6 Q C -0.823 175.273 176.000 0.160 0.000 0.848 6 Q CA 0.224 56.089 55.803 0.104 0.000 1.007 6 Q CB 0.566 29.346 28.738 0.071 0.000 1.116 6 Q HN 0.428 nan 8.270 nan 0.000 0.481 7 Q N -0.256 119.689 119.800 0.242 0.000 2.180 7 Q HA 0.378 4.717 4.340 -0.002 0.000 0.241 7 Q C -0.714 175.530 176.000 0.407 0.000 0.970 7 Q CA -0.531 55.486 55.803 0.356 0.000 0.919 7 Q CB 1.124 30.167 28.738 0.508 0.000 1.222 7 Q HN -0.072 nan 8.270 nan 0.000 0.482 8 K N 0.400 120.988 120.400 0.314 0.000 2.379 8 K HA 0.027 4.345 4.320 -0.002 0.000 0.284 8 K C 0.549 177.236 176.600 0.144 0.000 1.044 8 K CA -0.128 56.278 56.287 0.198 0.000 0.974 8 K CB 0.806 33.376 32.500 0.117 0.000 0.962 8 K HN 0.358 nan 8.250 nan 0.000 0.474 9 V N 3.555 123.437 119.914 -0.054 0.000 2.626 9 V HA -0.208 3.911 4.120 -0.002 0.000 0.252 9 V C 1.194 177.250 176.094 -0.063 0.000 1.067 9 V CA 1.903 63.953 62.300 -0.416 0.000 1.081 9 V CB -0.207 31.357 31.823 -0.432 0.000 0.686 9 V HN 0.726 nan 8.190 nan 0.000 0.468 10 E N -0.067 120.150 120.200 0.028 0.000 2.208 10 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 10 E C 1.823 178.420 176.600 -0.005 0.000 0.988 10 E CA 1.113 57.543 56.400 0.050 0.000 0.828 10 E CB -0.251 29.476 29.700 0.045 0.000 0.763 10 E HN 0.610 nan 8.360 nan 0.000 0.478 11 D N -0.426 119.930 120.400 -0.074 0.000 2.182 11 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 11 D C 1.006 177.033 176.300 -0.455 0.000 0.986 11 D CA 1.072 54.885 54.000 -0.313 0.000 0.847 11 D CB -0.059 40.428 40.800 -0.521 0.000 0.942 11 D HN 0.268 nan 8.370 nan 0.000 0.467 12 F N -1.903 118.035 119.950 -0.019 0.000 2.717 12 F HA 0.210 4.736 4.527 -0.002 0.000 0.297 12 F C 0.075 175.693 175.800 -0.304 0.000 1.113 12 F CA -0.161 57.780 58.000 -0.099 0.000 1.319 12 F CB 0.482 39.494 39.000 0.020 0.000 1.097 12 F HN -0.199 nan 8.300 nan 0.000 0.595 13 Y N -0.354 119.978 120.300 0.054 0.000 2.492 13 Y HA 0.341 4.890 4.550 -0.002 0.000 0.346 13 Y C -0.722 175.195 175.900 0.027 0.000 0.997 13 Y CA -1.622 56.501 58.100 0.038 0.000 1.025 13 Y CB 1.244 39.704 38.460 0.001 0.000 1.263 13 Y HN -0.272 nan 8.280 nan 0.000 0.454 14 D N 3.507 124.015 120.400 0.181 0.000 2.428 14 D HA 0.301 4.940 4.640 -0.002 0.000 0.221 14 D C -0.443 175.943 176.300 0.144 0.000 1.123 14 D CA -0.024 54.049 54.000 0.121 0.000 0.869 14 D CB 0.774 41.620 40.800 0.077 0.000 1.032 14 D HN 0.327 nan 8.370 nan 0.000 0.506 15 I N 1.333 121.989 120.570 0.143 0.000 2.638 15 I HA 0.365 4.533 4.170 -0.002 0.000 0.286 15 I C 1.518 177.695 176.117 0.100 0.000 1.088 15 I CA 0.355 61.745 61.300 0.149 0.000 1.397 15 I CB 1.499 39.617 38.000 0.195 0.000 1.414 15 I HN 0.394 nan 8.210 nan 0.000 0.566 16 G N 3.368 112.225 108.800 0.094 0.000 3.481 16 G HA2 0.195 4.154 3.960 -0.002 0.000 0.180 16 G HA3 0.195 4.154 3.960 -0.002 0.000 0.180 16 G C -0.592 174.341 174.900 0.056 0.000 1.345 16 G CA -0.345 44.792 45.100 0.062 0.000 1.104 16 G HN 0.492 nan 8.290 nan 0.000 0.749 17 E N 1.055 121.286 120.200 0.051 0.000 2.414 17 E HA 0.220 4.569 4.350 -0.002 0.000 0.263 17 E C -0.092 176.539 176.600 0.052 0.000 1.000 17 E CA -0.006 56.419 56.400 0.043 0.000 0.914 17 E CB 0.691 30.414 29.700 0.039 0.000 0.948 17 E HN 0.343 nan 8.360 nan 0.000 0.444 18 E N 3.230 123.455 120.200 0.041 0.000 2.366 18 E HA 0.053 4.402 4.350 -0.002 0.000 0.266 18 E C 0.006 176.635 176.600 0.049 0.000 1.051 18 E CA -0.151 56.277 56.400 0.047 0.000 0.884 18 E CB 0.755 30.472 29.700 0.029 0.000 1.006 18 E HN 0.504 nan 8.360 nan 0.000 0.417 19 L N 2.539 123.798 121.223 0.059 0.000 2.717 19 L HA 0.395 4.734 4.340 -0.002 0.000 0.239 19 L C 0.239 177.140 176.870 0.052 0.000 1.086 19 L CA 0.794 55.667 54.840 0.055 0.000 0.897 19 L CB 1.259 43.356 42.059 0.063 0.000 1.214 19 L HN 0.712 nan 8.230 nan 0.000 0.508 20 G N -0.034 108.798 108.800 0.053 0.000 2.482 20 G HA2 0.106 4.065 3.960 -0.002 0.000 0.201 20 G HA3 0.106 4.065 3.960 -0.002 0.000 0.201 20 G C -0.584 174.346 174.900 0.049 0.000 3.137 20 G CA -0.124 45.003 45.100 0.046 0.000 0.798 20 G HN 0.130 nan 8.290 nan 0.000 0.493 21 S N 1.076 116.800 115.700 0.041 0.000 2.531 21 S HA 0.711 5.180 4.470 -0.002 0.000 0.279 21 S C 1.199 175.813 174.600 0.022 0.000 1.305 21 S CA 0.578 58.802 58.200 0.039 0.000 1.058 21 S CB 1.625 64.839 63.200 0.024 0.000 0.899 21 S HN 1.559 nan 8.310 nan 0.000 0.493 22 G N 1.473 110.290 108.800 0.028 0.000 2.630 22 G HA2 0.250 4.209 3.960 -0.002 0.000 0.223 22 G HA3 0.250 4.209 3.960 -0.002 0.000 0.223 22 G C 0.418 175.282 174.900 -0.060 0.000 1.434 22 G CA -0.218 44.880 45.100 -0.002 0.000 1.057 22 G HN 0.786 nan 8.290 nan 0.000 0.570 23 Q N -1.731 117.972 119.800 -0.162 0.000 2.123 23 Q HA 0.086 4.424 4.340 -0.002 0.000 0.196 23 Q C 1.962 177.697 176.000 -0.442 0.000 0.958 23 Q CA 1.084 56.654 55.803 -0.389 0.000 0.841 23 Q CB -0.019 28.310 28.738 -0.681 0.000 0.915 23 Q HN 0.496 nan 8.270 nan 0.000 0.455 24 F N -0.377 119.600 119.950 0.045 0.000 2.559 24 F HA 0.398 4.924 4.527 -0.002 0.000 0.286 24 F C 0.722 176.559 175.800 0.063 0.000 1.108 24 F CA 0.071 58.102 58.000 0.050 0.000 1.436 24 F CB 0.223 39.252 39.000 0.049 0.000 1.130 24 F HN -0.031 nan 8.300 nan 0.000 0.584 25 A N 0.483 123.437 122.820 0.222 0.000 2.330 25 A HA 0.779 5.097 4.320 -0.002 0.000 0.329 25 A C -0.831 176.834 177.584 0.135 0.000 1.135 25 A CA -0.476 51.669 52.037 0.179 0.000 0.817 25 A CB 0.780 19.879 19.000 0.166 0.000 1.269 25 A HN 0.113 nan 8.150 nan 0.000 0.469 26 I N 1.535 122.204 120.570 0.164 0.000 2.439 26 I HA 0.335 4.504 4.170 -0.002 0.000 0.285 26 I C -0.881 175.363 176.117 0.212 0.000 1.021 26 I CA -0.725 60.660 61.300 0.142 0.000 1.091 26 I CB 1.923 39.979 38.000 0.093 0.000 1.242 26 I HN 0.282 nan 8.210 nan 0.000 0.439 27 V N 6.852 126.858 119.914 0.154 0.000 2.439 27 V HA 0.429 4.548 4.120 -0.002 0.000 0.282 27 V C 0.022 176.207 176.094 0.152 0.000 1.039 27 V CA -0.565 61.827 62.300 0.154 0.000 0.913 27 V CB 1.514 33.397 31.823 0.100 0.000 0.983 27 V HN 0.633 nan 8.190 nan 0.000 0.460 28 K N 3.360 123.873 120.400 0.188 0.000 2.427 28 K HA 0.441 4.760 4.320 -0.002 0.000 0.252 28 K C -0.639 176.039 176.600 0.131 0.000 0.931 28 K CA -0.965 55.420 56.287 0.164 0.000 0.793 28 K CB 2.758 35.396 32.500 0.229 0.000 1.211 28 K HN 0.544 nan 8.250 nan 0.000 0.426 29 K N 1.998 122.458 120.400 0.099 0.000 2.436 29 K HA 0.113 4.431 4.320 -0.002 0.000 0.275 29 K C -0.285 176.382 176.600 0.113 0.000 0.999 29 K CA -0.014 56.327 56.287 0.090 0.000 0.980 29 K CB 0.274 32.813 32.500 0.066 0.000 0.919 29 K HN 0.826 nan 8.250 nan 0.000 0.484 30 C N 1.511 120.889 119.300 0.130 0.000 3.340 30 C HA 0.760 5.219 4.460 -0.002 0.000 0.333 30 C C -1.290 173.830 174.990 0.216 0.000 1.464 30 C CA -1.247 57.875 59.018 0.173 0.000 1.337 30 C CB 1.479 29.327 27.740 0.181 0.000 1.740 30 C HN 1.059 nan 8.230 nan 0.000 0.450 31 R N 0.851 121.508 120.500 0.261 0.000 2.512 31 R HA 0.433 4.772 4.340 -0.002 0.000 0.291 31 R C -0.822 175.605 176.300 0.211 0.000 1.097 31 R CA -0.029 56.205 56.100 0.224 0.000 0.940 31 R CB 1.388 31.756 30.300 0.113 0.000 1.198 31 R HN 0.987 nan 8.270 nan 0.000 0.429 32 E N 3.340 123.663 120.200 0.206 0.000 2.465 32 E HA -0.061 4.288 4.350 -0.002 0.000 0.260 32 E C 0.096 176.623 176.600 -0.121 0.000 0.980 32 E CA 0.360 56.641 56.400 -0.198 0.000 0.927 32 E CB 0.919 30.594 29.700 -0.042 0.000 0.934 32 E HN 0.546 nan 8.360 nan 0.000 0.459 33 K N 1.856 122.142 120.400 -0.189 0.000 2.167 33 K HA -0.073 4.246 4.320 -0.002 0.000 0.203 33 K C 2.001 178.576 176.600 -0.042 0.000 1.052 33 K CA 1.192 57.431 56.287 -0.079 0.000 0.956 33 K CB 0.147 32.599 32.500 -0.080 0.000 0.735 33 K HN 0.537 nan 8.250 nan 0.000 0.451 34 S N 0.418 116.094 115.700 -0.040 0.000 2.428 34 S HA -0.107 4.362 4.470 -0.002 0.000 0.230 34 S C 1.995 176.601 174.600 0.011 0.000 1.014 34 S CA 1.531 59.732 58.200 0.001 0.000 0.957 34 S CB -0.325 62.889 63.200 0.024 0.000 0.784 34 S HN 0.393 nan 8.310 nan 0.000 0.499 35 T N -3.931 110.632 114.554 0.015 0.000 2.964 35 T HA 0.543 4.892 4.350 -0.002 0.000 0.249 35 T C 1.672 176.387 174.700 0.024 0.000 1.000 35 T CA 0.698 62.818 62.100 0.033 0.000 0.992 35 T CB -0.028 68.881 68.868 0.069 0.000 1.087 35 T HN 1.061 nan 8.240 nan 0.000 0.489 36 G N 1.704 110.517 108.800 0.022 0.000 2.179 36 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.260 36 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.260 36 G C 0.001 174.913 174.900 0.019 0.000 0.977 36 G CA 0.337 45.448 45.100 0.018 0.000 0.641 36 G HN 0.651 nan 8.290 nan 0.000 0.533 37 L N 0.337 121.582 121.223 0.038 0.000 2.453 37 L HA 0.486 4.824 4.340 -0.002 0.000 0.261 37 L C 0.813 177.657 176.870 -0.043 0.000 1.179 37 L CA -0.263 54.555 54.840 -0.037 0.000 0.813 37 L CB 0.586 42.613 42.059 -0.054 0.000 1.110 37 L HN 0.168 nan 8.230 nan 0.000 0.466 38 E N 0.724 120.783 120.200 -0.235 0.000 2.179 38 E HA 0.447 4.795 4.350 -0.002 0.000 0.275 38 E C -1.638 174.708 176.600 -0.424 0.000 0.945 38 E CA -0.429 55.872 56.400 -0.165 0.000 0.792 38 E CB 1.632 31.269 29.700 -0.105 0.000 1.125 38 E HN 0.290 nan 8.360 nan 0.000 0.397 39 Y N -0.173 120.136 120.300 0.015 0.000 2.638 39 Y HA 0.551 5.100 4.550 -0.002 0.000 0.339 39 Y C -0.161 175.736 175.900 -0.005 0.000 1.084 39 Y CA -1.167 56.926 58.100 -0.010 0.000 1.068 39 Y CB 1.693 40.140 38.460 -0.021 0.000 1.294 39 Y HN 0.519 nan 8.280 nan 0.000 0.480 40 A N 0.914 123.822 122.820 0.146 0.000 2.301 40 A HA 0.805 5.124 4.320 -0.002 0.000 0.312 40 A C -0.809 176.786 177.584 0.018 0.000 1.182 40 A CA -0.374 51.709 52.037 0.077 0.000 0.826 40 A CB 0.092 19.129 19.000 0.062 0.000 1.134 40 A HN 0.821 nan 8.150 nan 0.000 0.501 41 A N 2.771 125.575 122.820 -0.026 0.000 2.328 41 A HA 0.536 4.855 4.320 -0.002 0.000 0.318 41 A C -0.014 177.458 177.584 -0.188 0.000 1.347 41 A CA -0.565 51.350 52.037 -0.203 0.000 0.842 41 A CB 0.162 18.992 19.000 -0.283 0.000 1.148 41 A HN 0.768 nan 8.150 nan 0.000 0.499 42 K N 3.358 123.648 120.400 -0.184 0.000 2.250 42 K HA 0.339 4.658 4.320 -0.002 0.000 0.285 42 K C -1.421 175.093 176.600 -0.143 0.000 1.097 42 K CA -0.221 56.025 56.287 -0.067 0.000 0.913 42 K CB -0.033 32.456 32.500 -0.018 0.000 1.179 42 K HN 0.518 nan 8.250 nan 0.000 0.462 43 F N 6.073 126.035 119.950 0.019 0.000 2.464 43 F HA 0.218 4.744 4.527 -0.002 0.000 0.353 43 F C 0.414 176.244 175.800 0.050 0.000 1.191 43 F CA -0.388 57.628 58.000 0.027 0.000 1.147 43 F CB 0.146 39.161 39.000 0.025 0.000 1.294 43 F HN 0.294 nan 8.300 nan 0.000 0.583 44 I N 3.635 124.303 120.570 0.165 0.000 2.416 44 I HA 0.106 4.274 4.170 -0.002 0.000 0.288 44 I C 0.289 176.505 176.117 0.166 0.000 1.051 44 I CA -0.650 60.743 61.300 0.155 0.000 1.375 44 I CB 0.868 38.928 38.000 0.101 0.000 1.407 44 I HN 0.302 nan 8.210 nan 0.000 0.516 45 K N 7.186 127.690 120.400 0.174 0.000 2.297 45 K HA 0.238 4.557 4.320 -0.002 0.000 0.286 45 K C -0.466 176.207 176.600 0.121 0.000 1.053 45 K CA -0.218 56.160 56.287 0.152 0.000 0.940 45 K CB 0.579 33.174 32.500 0.159 0.000 1.019 45 K HN 0.330 nan 8.250 nan 0.000 0.475 46 K N 2.979 123.439 120.400 0.101 0.000 2.219 46 K HA 0.191 4.509 4.320 -0.002 0.000 0.258 46 K C 0.441 177.076 176.600 0.057 0.000 1.008 46 K CA -0.469 55.861 56.287 0.071 0.000 0.928 46 K CB 0.688 33.229 32.500 0.069 0.000 0.983 46 K HN 0.479 nan 8.250 nan 0.000 0.484 47 R N 0.830 121.348 120.500 0.031 0.000 2.574 47 R HA 0.058 4.397 4.340 -0.002 0.000 0.266 47 R C 1.025 177.341 176.300 0.027 0.000 1.157 47 R CA -0.222 55.894 56.100 0.026 0.000 1.187 47 R CB 0.605 30.906 30.300 0.001 0.000 1.179 47 R HN 0.613 nan 8.270 nan 0.000 0.600 48 Q N -0.394 119.421 119.800 0.025 0.000 2.627 48 Q HA 0.197 4.536 4.340 -0.002 0.000 0.201 48 Q C 0.236 176.244 176.000 0.014 0.000 0.912 48 Q CA 0.541 56.357 55.803 0.022 0.000 0.877 48 Q CB 0.229 28.983 28.738 0.026 0.000 1.125 48 Q HN 0.411 nan 8.270 nan 0.000 0.637 49 S N -0.261 115.447 115.700 0.013 0.000 2.632 49 S HA 0.504 4.972 4.470 -0.002 0.000 0.289 49 S C -1.189 173.415 174.600 0.007 0.000 1.115 49 S CA -0.792 57.413 58.200 0.008 0.000 0.889 49 S CB 1.180 64.385 63.200 0.007 0.000 1.116 49 S HN 0.255 nan 8.310 nan 0.000 0.486 50 R N 1.711 122.213 120.500 0.004 0.000 2.640 50 R HA 0.506 4.844 4.340 -0.002 0.000 0.270 50 R C 0.477 176.781 176.300 0.007 0.000 1.024 50 R CA 0.457 56.559 56.100 0.003 0.000 1.085 50 R CB -0.367 29.933 30.300 0.001 0.000 0.963 50 R HN 1.134 nan 8.270 nan 0.000 0.426 51 A N 1.990 124.815 122.820 0.008 0.000 2.416 51 A HA -0.180 4.139 4.320 -0.002 0.000 0.293 51 A C -0.362 177.236 177.584 0.022 0.000 1.452 51 A CA 0.797 52.843 52.037 0.015 0.000 0.738 51 A CB -1.714 17.293 19.000 0.012 0.000 1.123 51 A HN 0.675 nan 8.150 nan 0.000 0.389 52 S N -0.295 115.421 115.700 0.028 0.000 2.442 52 S HA 0.465 4.934 4.470 -0.002 0.000 0.297 52 S C 1.369 176.007 174.600 0.063 0.000 1.131 52 S CA -0.518 57.707 58.200 0.041 0.000 1.092 52 S CB 1.365 64.590 63.200 0.041 0.000 0.998 52 S HN 0.629 nan 8.310 nan 0.000 0.478 53 R N 2.069 122.615 120.500 0.077 0.000 2.096 53 R HA 0.024 4.363 4.340 -0.002 0.000 0.235 53 R C 0.458 176.879 176.300 0.203 0.000 1.127 53 R CA 0.961 57.133 56.100 0.119 0.000 0.968 53 R CB -0.129 30.227 30.300 0.093 0.000 0.861 53 R HN 0.415 nan 8.270 nan 0.000 0.440 54 R N 1.181 121.776 120.500 0.160 0.000 2.296 54 R HA 0.388 4.727 4.340 -0.002 0.000 0.323 54 R C 0.036 176.450 176.300 0.189 0.000 1.067 54 R CA 0.616 56.834 56.100 0.195 0.000 0.946 54 R CB 0.656 31.024 30.300 0.113 0.000 0.991 54 R HN 0.428 nan 8.270 nan 0.000 0.448 55 G N 0.722 109.694 108.800 0.287 0.000 2.354 55 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.582 55 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.582 55 G C -1.582 173.269 174.900 -0.081 0.000 1.316 55 G CA -1.071 44.116 45.100 0.145 0.000 0.995 55 G HN 0.384 nan 8.290 nan 0.000 0.573 56 V N 0.539 120.402 119.914 -0.085 0.000 2.709 56 V HA 0.736 4.855 4.120 -0.002 0.000 0.308 56 V C 0.860 176.910 176.094 -0.074 0.000 1.062 56 V CA -0.124 62.069 62.300 -0.178 0.000 0.901 56 V CB 1.612 33.342 31.823 -0.155 0.000 1.003 56 V HN 1.750 nan 8.190 nan 0.000 0.425 57 S N 3.497 119.148 115.700 -0.081 0.000 2.593 57 S HA 0.286 4.755 4.470 -0.002 0.000 0.269 57 S C 1.014 175.600 174.600 -0.023 0.000 1.334 57 S CA -0.147 58.028 58.200 -0.041 0.000 1.015 57 S CB 1.284 64.460 63.200 -0.039 0.000 0.912 57 S HN 0.715 nan 8.310 nan 0.000 0.541 58 R N 1.228 121.714 120.500 -0.022 0.000 2.094 58 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 58 R C 2.297 178.575 176.300 -0.036 0.000 1.137 58 R CA 2.409 58.488 56.100 -0.035 0.000 0.943 58 R CB -1.006 29.260 30.300 -0.057 0.000 0.850 58 R HN 0.954 nan 8.270 nan 0.000 0.433 59 E N -0.046 120.134 120.200 -0.032 0.000 2.130 59 E HA -0.248 4.101 4.350 -0.002 0.000 0.196 59 E C 1.475 178.065 176.600 -0.015 0.000 0.998 59 E CA 1.805 58.189 56.400 -0.026 0.000 0.806 59 E CB -0.009 29.683 29.700 -0.013 0.000 0.738 59 E HN 0.556 nan 8.360 nan 0.000 0.459 60 E N -0.231 119.962 120.200 -0.012 0.000 2.299 60 E HA -0.043 4.306 4.350 -0.002 0.000 0.193 60 E C 2.061 178.663 176.600 0.003 0.000 0.998 60 E CA 0.410 56.803 56.400 -0.012 0.000 0.851 60 E CB 0.152 29.832 29.700 -0.034 0.000 0.795 60 E HN 0.369 nan 8.360 nan 0.000 0.492 61 I N 1.173 121.760 120.570 0.028 0.000 2.233 61 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 61 I C 2.100 178.298 176.117 0.135 0.000 1.093 61 I CA 1.045 62.397 61.300 0.086 0.000 1.380 61 I CB -0.119 37.967 38.000 0.142 0.000 1.067 61 I HN 0.051 nan 8.210 nan 0.000 0.413 62 E N 0.538 120.808 120.200 0.117 0.000 2.160 62 E HA -0.280 4.069 4.350 -0.002 0.000 0.195 62 E C 2.243 178.870 176.600 0.044 0.000 0.991 62 E CA 1.025 57.490 56.400 0.109 0.000 0.810 62 E CB -0.120 29.570 29.700 -0.017 0.000 0.742 62 E HN 0.360 nan 8.360 nan 0.000 0.466 63 R N 1.112 121.611 120.500 -0.003 0.000 2.075 63 R HA -0.134 4.204 4.340 -0.002 0.000 0.226 63 R C 2.192 178.465 176.300 -0.045 0.000 1.114 63 R CA 1.380 57.446 56.100 -0.057 0.000 0.972 63 R CB 0.002 30.247 30.300 -0.091 0.000 0.869 63 R HN 0.105 nan 8.270 nan 0.000 0.437 64 E N -0.055 120.139 120.200 -0.009 0.000 2.077 64 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 64 E C 1.783 178.363 176.600 -0.034 0.000 0.989 64 E CA 1.484 57.884 56.400 0.001 0.000 0.800 64 E CB 0.152 29.868 29.700 0.027 0.000 0.746 64 E HN 0.218 nan 8.360 nan 0.000 0.452 65 V N 0.499 120.402 119.914 -0.019 0.000 2.515 65 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 65 V C 2.427 178.485 176.094 -0.060 0.000 1.058 65 V CA 1.736 64.001 62.300 -0.057 0.000 1.064 65 V CB -0.321 31.480 31.823 -0.037 0.000 0.675 65 V HN 0.293 nan 8.190 nan 0.000 0.461 66 S N -0.399 115.279 115.700 -0.036 0.000 2.383 66 S HA -0.079 4.389 4.470 -0.002 0.000 0.227 66 S C 1.895 176.440 174.600 -0.092 0.000 1.026 66 S CA 1.354 59.521 58.200 -0.054 0.000 0.981 66 S CB -0.252 62.916 63.200 -0.054 0.000 0.818 66 S HN 0.530 nan 8.310 nan 0.000 0.472 67 I N 0.874 121.376 120.570 -0.114 0.000 2.353 67 I HA -0.072 4.097 4.170 -0.002 0.000 0.248 67 I C 1.927 177.902 176.117 -0.237 0.000 1.119 67 I CA 0.440 61.648 61.300 -0.153 0.000 1.417 67 I CB -0.175 37.753 38.000 -0.120 0.000 1.078 67 I HN 0.288 nan 8.210 nan 0.000 0.421 68 L N 0.619 121.691 121.223 -0.252 0.000 2.131 68 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 68 L C 2.460 179.224 176.870 -0.177 0.000 1.092 68 L CA 1.749 56.418 54.840 -0.285 0.000 0.759 68 L CB -0.939 40.991 42.059 -0.215 0.000 0.903 68 L HN 0.158 nan 8.230 nan 0.000 0.435 69 R N -1.338 119.084 120.500 -0.129 0.000 2.193 69 R HA -0.072 4.267 4.340 -0.002 0.000 0.213 69 R C 2.037 178.299 176.300 -0.062 0.000 1.055 69 R CA 0.549 56.595 56.100 -0.090 0.000 0.995 69 R CB -0.080 30.172 30.300 -0.079 0.000 0.893 69 R HN 0.509 nan 8.270 nan 0.000 0.459 70 Q N -0.101 119.657 119.800 -0.070 0.000 2.311 70 Q HA 0.026 4.365 4.340 -0.002 0.000 0.203 70 Q C 0.007 176.026 176.000 0.032 0.000 0.954 70 Q CA 0.498 56.281 55.803 -0.034 0.000 0.885 70 Q CB 0.557 29.256 28.738 -0.065 0.000 0.963 70 Q HN 0.044 nan 8.270 nan 0.000 0.471 71 V N 2.715 122.632 119.914 0.004 0.000 2.339 71 V HA 0.096 4.215 4.120 -0.002 0.000 0.261 71 V C -0.710 175.457 176.094 0.121 0.000 1.058 71 V CA 0.028 62.401 62.300 0.123 0.000 0.897 71 V CB 0.758 32.527 31.823 -0.091 0.000 1.052 71 V HN 0.198 nan 8.190 nan 0.000 0.480 72 L N 6.228 127.557 121.223 0.178 0.000 2.353 72 L HA 0.618 4.957 4.340 -0.002 0.000 0.270 72 L C -0.390 176.291 176.870 -0.315 0.000 1.003 72 L CA 0.030 54.857 54.840 -0.022 0.000 0.862 72 L CB 0.679 42.749 42.059 0.018 0.000 1.221 72 L HN 0.654 nan 8.230 nan 0.000 0.430 73 H N 2.601 121.440 119.070 -0.384 0.000 3.079 73 H HA 0.170 4.724 4.556 -0.002 0.000 0.356 73 H C 0.432 175.630 175.328 -0.217 0.000 1.221 73 H CA -0.345 55.402 56.048 -0.501 0.000 1.185 73 H CB 1.913 31.157 29.762 -0.864 0.000 1.882 73 H HN 0.754 nan 8.280 nan 0.000 0.543 74 H N 2.560 121.295 119.070 -0.559 0.000 2.457 74 H HA -0.030 4.525 4.556 -0.002 0.000 0.294 74 H C 0.031 175.415 175.328 0.094 0.000 1.064 74 H CA 1.132 57.076 56.048 -0.173 0.000 1.330 74 H CB 0.000 29.701 29.762 -0.102 0.000 1.395 74 H HN 0.449 nan 8.280 nan 0.000 0.541 75 N N 0.536 119.095 118.700 -0.235 0.000 2.314 75 N HA 0.178 4.917 4.740 -0.002 0.000 0.200 75 N C -0.893 174.741 175.510 0.206 0.000 1.135 75 N CA -0.218 52.907 53.050 0.125 0.000 0.835 75 N CB 0.920 39.466 38.487 0.098 0.000 0.989 75 N HN -0.000 nan 8.380 nan 0.000 0.478 76 V N 1.092 121.120 119.914 0.189 0.000 2.709 76 V HA 0.298 4.417 4.120 -0.002 0.000 0.308 76 V C 0.143 176.333 176.094 0.159 0.000 1.062 76 V CA -1.104 61.333 62.300 0.228 0.000 0.901 76 V CB 2.438 34.431 31.823 0.283 0.000 1.003 76 V HN 0.078 nan 8.190 nan 0.000 0.425 77 I N 3.677 124.365 120.570 0.197 0.000 3.045 77 I HA 0.261 4.430 4.170 -0.002 0.000 0.288 77 I C 0.561 176.718 176.117 0.067 0.000 1.238 77 I CA 0.833 62.212 61.300 0.131 0.000 1.396 77 I CB 1.187 39.291 38.000 0.173 0.000 1.355 77 I HN 0.978 nan 8.210 nan 0.000 0.601 78 T N 5.485 120.069 114.554 0.051 0.000 2.893 78 T HA 0.477 4.826 4.350 -0.002 0.000 0.293 78 T C -0.696 174.031 174.700 0.045 0.000 1.027 78 T CA -0.866 61.251 62.100 0.029 0.000 0.988 78 T CB 1.656 70.549 68.868 0.042 0.000 1.043 78 T HN 0.473 nan 8.240 nan 0.000 0.461 79 L N 2.655 123.881 121.223 0.004 0.000 2.276 79 L HA 0.402 4.741 4.340 -0.002 0.000 0.286 79 L C 1.119 178.007 176.870 0.030 0.000 1.061 79 L CA -0.152 54.683 54.840 -0.009 0.000 0.807 79 L CB 0.492 42.501 42.059 -0.084 0.000 1.177 79 L HN 0.946 nan 8.230 nan 0.000 0.429 80 H N 2.546 121.571 119.070 -0.076 0.000 2.361 80 H HA 0.178 4.733 4.556 -0.002 0.000 0.308 80 H C -0.416 174.814 175.328 -0.162 0.000 1.053 80 H CA 0.555 56.537 56.048 -0.111 0.000 1.377 80 H CB 0.890 30.506 29.762 -0.243 0.000 1.434 80 H HN 0.716 nan 8.280 nan 0.000 0.548 81 D N -0.791 119.482 120.400 -0.212 0.000 2.643 81 D HA 0.339 4.978 4.640 -0.002 0.000 0.283 81 D C -1.539 174.588 176.300 -0.287 0.000 1.242 81 D CA -0.499 53.322 54.000 -0.299 0.000 0.863 81 D CB 2.727 43.399 40.800 -0.214 0.000 1.382 81 D HN -0.018 nan 8.370 nan 0.000 0.444 82 V N 2.395 122.073 119.914 -0.393 0.000 2.610 82 V HA 0.315 4.434 4.120 -0.002 0.000 0.288 82 V C -1.075 174.741 176.094 -0.463 0.000 1.055 82 V CA -0.681 61.354 62.300 -0.441 0.000 0.902 82 V CB 0.770 32.193 31.823 -0.667 0.000 1.030 82 V HN 0.452 nan 8.190 nan 0.000 0.448 83 Y N 2.536 122.665 120.300 -0.285 0.000 2.480 83 Y HA 0.789 5.337 4.550 -0.002 0.000 0.323 83 Y C 0.645 176.497 175.900 -0.080 0.000 1.267 83 Y CA -0.613 57.401 58.100 -0.142 0.000 1.336 83 Y CB 1.351 39.759 38.460 -0.087 0.000 1.361 83 Y HN 0.777 nan 8.280 nan 0.000 0.518 84 E N 0.351 120.683 120.200 0.220 0.000 2.423 84 E HA 0.458 4.806 4.350 -0.002 0.000 0.280 84 E C -1.942 174.774 176.600 0.192 0.000 1.030 84 E CA -1.101 55.425 56.400 0.210 0.000 0.812 84 E CB 2.348 32.230 29.700 0.303 0.000 1.313 84 E HN 0.664 nan 8.360 nan 0.000 0.456 85 N N 0.292 119.091 118.700 0.166 0.000 3.179 85 N HA 0.201 4.939 4.740 -0.002 0.000 0.250 85 N C -0.003 175.573 175.510 0.110 0.000 1.507 85 N CA -0.635 52.496 53.050 0.135 0.000 0.883 85 N CB 1.081 39.652 38.487 0.140 0.000 1.435 85 N HN 0.493 nan 8.380 nan 0.000 0.532 86 R N -0.011 120.541 120.500 0.087 0.000 2.159 86 R HA -0.151 4.187 4.340 -0.002 0.000 0.249 86 R C 1.785 178.129 176.300 0.073 0.000 1.136 86 R CA 3.191 59.332 56.100 0.068 0.000 0.951 86 R CB -1.386 28.947 30.300 0.055 0.000 0.876 86 R HN 0.718 nan 8.270 nan 0.000 0.440 87 T N -0.326 114.278 114.554 0.083 0.000 2.755 87 T HA 0.040 4.388 4.350 -0.002 0.000 0.251 87 T C 0.119 174.885 174.700 0.109 0.000 1.044 87 T CA 1.170 63.321 62.100 0.084 0.000 1.154 87 T CB -0.073 68.840 68.868 0.075 0.000 0.866 87 T HN 0.250 nan 8.240 nan 0.000 0.416 88 D N -0.063 120.424 120.400 0.145 0.000 2.350 88 D HA 0.557 5.195 4.640 -0.002 0.000 0.238 88 D C -1.249 175.153 176.300 0.171 0.000 0.989 88 D CA -0.557 53.550 54.000 0.178 0.000 0.921 88 D CB 2.163 43.127 40.800 0.274 0.000 1.297 88 D HN -0.061 nan 8.370 nan 0.000 0.490 89 V N 1.705 121.711 119.914 0.153 0.000 2.383 89 V HA 0.314 4.433 4.120 -0.002 0.000 0.275 89 V C -0.351 175.748 176.094 0.008 0.000 1.036 89 V CA -0.623 61.749 62.300 0.119 0.000 0.889 89 V CB 1.430 33.361 31.823 0.180 0.000 0.985 89 V HN 0.350 nan 8.190 nan 0.000 0.459 90 V N 7.765 127.627 119.914 -0.087 0.000 2.394 90 V HA 0.556 4.675 4.120 -0.002 0.000 0.282 90 V C -0.319 175.596 176.094 -0.297 0.000 1.031 90 V CA -0.396 61.718 62.300 -0.310 0.000 0.881 90 V CB 1.448 32.875 31.823 -0.660 0.000 0.982 90 V HN 0.727 nan 8.190 nan 0.000 0.451 91 L N 7.167 128.214 121.223 -0.292 0.000 2.307 91 L HA 0.555 4.894 4.340 -0.002 0.000 0.282 91 L C -0.444 176.268 176.870 -0.263 0.000 1.051 91 L CA -0.807 53.881 54.840 -0.253 0.000 0.804 91 L CB 1.574 43.526 42.059 -0.179 0.000 1.197 91 L HN 0.416 nan 8.230 nan 0.000 0.431 92 I N 4.870 125.293 120.570 -0.244 0.000 2.287 92 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 92 I C 0.090 176.164 176.117 -0.071 0.000 1.069 92 I CA -0.066 61.091 61.300 -0.237 0.000 1.237 92 I CB 0.513 38.288 38.000 -0.374 0.000 1.418 92 I HN 0.460 nan 8.210 nan 0.000 0.481 93 L N 4.302 125.527 121.223 0.003 0.000 2.334 93 L HA 0.408 4.747 4.340 -0.002 0.000 0.270 93 L C 0.847 177.828 176.870 0.186 0.000 1.018 93 L CA -0.887 54.001 54.840 0.081 0.000 0.811 93 L CB 1.173 43.261 42.059 0.049 0.000 1.271 93 L HN 0.523 nan 8.230 nan 0.000 0.443 94 E N 1.438 121.739 120.200 0.169 0.000 2.608 94 E HA -0.069 4.279 4.350 -0.002 0.000 0.259 94 E C -0.759 175.870 176.600 0.048 0.000 0.951 94 E CA -0.414 56.050 56.400 0.107 0.000 0.945 94 E CB 0.648 30.382 29.700 0.057 0.000 0.916 94 E HN 0.339 nan 8.360 nan 0.000 0.477 95 L N 5.829 127.035 121.223 -0.028 0.000 2.361 95 L HA 0.179 4.518 4.340 -0.002 0.000 0.278 95 L C -1.117 175.737 176.870 -0.027 0.000 1.113 95 L CA -0.009 54.816 54.840 -0.025 0.000 0.849 95 L CB 1.059 43.076 42.059 -0.071 0.000 1.155 95 L HN 0.389 nan 8.230 nan 0.000 0.452 96 V N 4.983 124.900 119.914 0.004 0.000 2.304 96 V HA 0.337 4.456 4.120 -0.002 0.000 0.278 96 V C 0.382 176.484 176.094 0.013 0.000 1.018 96 V CA 0.159 62.462 62.300 0.004 0.000 0.814 96 V CB 1.059 32.899 31.823 0.028 0.000 1.021 96 V HN 0.925 nan 8.190 nan 0.000 0.440 97 S N 1.598 117.299 115.700 0.002 0.000 2.741 97 S HA 0.221 4.690 4.470 -0.002 0.000 0.247 97 S C 1.141 175.751 174.600 0.017 0.000 1.050 97 S CA 0.259 58.466 58.200 0.013 0.000 1.025 97 S CB 0.857 64.060 63.200 0.004 0.000 0.897 97 S HN 0.755 nan 8.310 nan 0.000 0.508 98 G N 0.666 109.475 108.800 0.015 0.000 3.233 98 G HA2 0.557 4.516 3.960 -0.002 0.000 0.234 98 G HA3 0.557 4.516 3.960 -0.002 0.000 0.234 98 G C 0.864 175.788 174.900 0.039 0.000 1.137 98 G CA 0.016 45.125 45.100 0.016 0.000 0.763 98 G HN 1.157 nan 8.290 nan 0.000 0.549 99 G N 0.155 108.986 108.800 0.052 0.000 2.782 99 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.228 99 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.228 99 G C -0.296 174.651 174.900 0.079 0.000 1.372 99 G CA -0.493 44.654 45.100 0.078 0.000 0.862 99 G HN 0.456 nan 8.290 nan 0.000 0.547 100 E N -0.570 119.697 120.200 0.111 0.000 2.373 100 E HA 0.349 4.698 4.350 -0.002 0.000 0.263 100 E C 1.534 178.210 176.600 0.126 0.000 1.073 100 E CA -0.288 56.177 56.400 0.108 0.000 0.894 100 E CB 1.169 30.960 29.700 0.151 0.000 1.008 100 E HN 0.583 nan 8.360 nan 0.000 0.420 101 L N 2.260 123.552 121.223 0.114 0.000 1.994 101 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 101 L C 1.624 178.646 176.870 0.254 0.000 1.071 101 L CA 1.835 56.755 54.840 0.134 0.000 0.745 101 L CB -0.374 41.769 42.059 0.139 0.000 0.892 101 L HN 0.569 nan 8.230 nan 0.000 0.431 102 F N 0.211 120.173 119.950 0.020 0.000 2.333 102 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 102 F C 2.514 178.081 175.800 -0.388 0.000 1.083 102 F CA 1.226 59.229 58.000 0.005 0.000 1.395 102 F CB -0.961 38.123 39.000 0.139 0.000 1.056 102 F HN 0.361 nan 8.300 nan 0.000 0.529 103 D N -0.729 119.614 120.400 -0.095 0.000 2.137 103 D HA -0.201 4.438 4.640 -0.002 0.000 0.202 103 D C 2.286 178.566 176.300 -0.033 0.000 0.970 103 D CA 0.649 54.550 54.000 -0.164 0.000 0.837 103 D CB -0.142 40.758 40.800 0.167 0.000 0.981 103 D HN 0.304 nan 8.370 nan 0.000 0.475 104 F N 1.408 121.302 119.950 -0.093 0.000 2.146 104 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 104 F C 2.188 177.899 175.800 -0.148 0.000 1.096 104 F CA 1.037 58.977 58.000 -0.100 0.000 1.275 104 F CB -0.180 38.751 39.000 -0.115 0.000 1.008 104 F HN -0.118 nan 8.300 nan 0.000 0.480 105 L N 0.115 121.188 121.223 -0.251 0.000 2.141 105 L HA -0.137 4.201 4.340 -0.002 0.000 0.209 105 L C 2.698 179.375 176.870 -0.322 0.000 1.094 105 L CA 0.947 55.531 54.840 -0.427 0.000 0.763 105 L CB -1.128 40.609 42.059 -0.536 0.000 0.908 105 L HN 0.265 nan 8.230 nan 0.000 0.437 106 A N -0.795 121.941 122.820 -0.140 0.000 2.119 106 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 106 A C 2.131 179.665 177.584 -0.084 0.000 1.153 106 A CA 0.890 52.917 52.037 -0.018 0.000 0.692 106 A CB -0.226 18.722 19.000 -0.086 0.000 0.799 106 A HN 0.320 nan 8.150 nan 0.000 0.458 107 Q N 0.043 119.737 119.800 -0.176 0.000 2.451 107 Q HA 0.061 4.399 4.340 -0.002 0.000 0.206 107 Q C 0.071 175.940 176.000 -0.218 0.000 0.947 107 Q CA 0.465 56.164 55.803 -0.172 0.000 0.937 107 Q CB 0.133 28.750 28.738 -0.202 0.000 1.025 107 Q HN 0.251 nan 8.270 nan 0.000 0.511 108 K N 1.731 121.962 120.400 -0.281 0.000 2.379 108 K HA -0.051 4.267 4.320 -0.002 0.000 0.284 108 K C 1.008 177.518 176.600 -0.149 0.000 1.044 108 K CA 0.060 56.190 56.287 -0.261 0.000 0.974 108 K CB 0.871 33.192 32.500 -0.298 0.000 0.962 108 K HN 0.302 nan 8.250 nan 0.000 0.474 109 E N 1.783 121.913 120.200 -0.116 0.000 2.070 109 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 109 E C 0.206 176.765 176.600 -0.068 0.000 1.004 109 E CA 1.200 57.556 56.400 -0.073 0.000 0.805 109 E CB -0.045 29.622 29.700 -0.056 0.000 0.744 109 E HN 0.506 nan 8.360 nan 0.000 0.451 110 S N -0.635 115.018 115.700 -0.078 0.000 2.578 110 S HA 0.596 5.065 4.470 -0.002 0.000 0.272 110 S C -1.128 173.428 174.600 -0.073 0.000 1.145 110 S CA -1.101 57.058 58.200 -0.068 0.000 0.835 110 S CB 2.093 65.266 63.200 -0.045 0.000 1.104 110 S HN 0.248 nan 8.310 nan 0.000 0.458 111 L N 2.888 124.070 121.223 -0.069 0.000 2.661 111 L HA 0.527 4.866 4.340 -0.002 0.000 0.263 111 L C -0.116 176.729 176.870 -0.042 0.000 0.956 111 L CA -0.061 54.743 54.840 -0.060 0.000 0.918 111 L CB 1.725 43.713 42.059 -0.118 0.000 1.280 111 L HN 1.235 nan 8.230 nan 0.000 0.416 112 S N 2.436 118.125 115.700 -0.017 0.000 2.707 112 S HA 0.394 4.862 4.470 -0.002 0.000 0.276 112 S C 0.777 175.387 174.600 0.017 0.000 1.179 112 S CA -0.500 57.698 58.200 -0.004 0.000 0.992 112 S CB 1.743 64.938 63.200 -0.008 0.000 1.030 112 S HN 0.689 nan 8.310 nan 0.000 0.554 113 E N 0.244 120.477 120.200 0.054 0.000 2.106 113 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 113 E C 1.917 178.496 176.600 -0.035 0.000 0.984 113 E CA 1.060 57.536 56.400 0.126 0.000 0.806 113 E CB -0.127 29.757 29.700 0.307 0.000 0.750 113 E HN 0.865 nan 8.360 nan 0.000 0.458 114 E N 1.249 121.405 120.200 -0.073 0.000 2.058 114 E HA -0.253 4.095 4.350 -0.002 0.000 0.194 114 E C 1.727 178.232 176.600 -0.157 0.000 0.997 114 E CA 1.411 57.720 56.400 -0.152 0.000 0.801 114 E CB 0.101 29.739 29.700 -0.103 0.000 0.746 114 E HN 0.251 nan 8.360 nan 0.000 0.450 115 E N -0.094 120.054 120.200 -0.086 0.000 2.150 115 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 115 E C 2.000 178.592 176.600 -0.012 0.000 0.985 115 E CA 0.733 57.093 56.400 -0.068 0.000 0.814 115 E CB -0.089 29.618 29.700 0.011 0.000 0.752 115 E HN 0.373 nan 8.360 nan 0.000 0.466 116 A N 1.409 124.247 122.820 0.031 0.000 1.898 116 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 116 A C 2.480 180.070 177.584 0.010 0.000 1.181 116 A CA 1.938 54.050 52.037 0.125 0.000 0.620 116 A CB -1.045 18.020 19.000 0.109 0.000 0.819 116 A HN 0.376 nan 8.150 nan 0.000 0.442 117 T N -3.111 111.286 114.554 -0.261 0.000 2.929 117 T HA -0.094 4.255 4.350 -0.002 0.000 0.271 117 T C 1.940 176.453 174.700 -0.313 0.000 1.085 117 T CA 1.625 63.436 62.100 -0.482 0.000 1.125 117 T CB -0.459 67.899 68.868 -0.849 0.000 0.874 117 T HN 0.222 nan 8.240 nan 0.000 0.494 118 S N 0.712 116.229 115.700 -0.306 0.000 2.370 118 S HA 0.013 4.482 4.470 -0.002 0.000 0.226 118 S C 1.409 175.780 174.600 -0.382 0.000 1.033 118 S CA 1.169 59.135 58.200 -0.390 0.000 1.011 118 S CB -0.541 62.324 63.200 -0.558 0.000 0.852 118 S HN 0.653 nan 8.310 nan 0.000 0.457 119 F N 1.039 120.954 119.950 -0.059 0.000 2.187 119 F HA 0.081 4.606 4.527 -0.003 0.000 0.295 119 F C 2.092 177.893 175.800 0.003 0.000 1.091 119 F CA 0.372 58.364 58.000 -0.012 0.000 1.308 119 F CB -0.283 38.737 39.000 0.034 0.000 1.030 119 F HN 0.177 nan 8.300 nan 0.000 0.487 120 I N 0.270 120.930 120.570 0.150 0.000 2.264 120 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 120 I C 2.440 178.585 176.117 0.046 0.000 1.111 120 I CA 1.383 62.748 61.300 0.108 0.000 1.382 120 I CB -0.966 37.056 38.000 0.037 0.000 1.060 120 I HN 0.157 nan 8.210 nan 0.000 0.418 121 K N 1.089 121.465 120.400 -0.040 0.000 2.025 121 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 121 K C 2.034 178.642 176.600 0.013 0.000 1.049 121 K CA 1.319 57.583 56.287 -0.039 0.000 0.933 121 K CB -0.123 32.318 32.500 -0.098 0.000 0.714 121 K HN 0.450 nan 8.250 nan 0.000 0.438 122 Q N 0.133 119.941 119.800 0.014 0.000 2.135 122 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 122 Q C 2.232 178.277 176.000 0.076 0.000 0.981 122 Q CA 1.509 57.341 55.803 0.048 0.000 0.856 122 Q CB -0.178 28.586 28.738 0.043 0.000 0.902 122 Q HN 0.345 nan 8.270 nan 0.000 0.425 123 I N 0.520 121.142 120.570 0.088 0.000 2.226 123 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 123 I C 2.110 178.256 176.117 0.049 0.000 1.100 123 I CA 1.063 62.409 61.300 0.077 0.000 1.374 123 I CB -0.233 37.828 38.000 0.101 0.000 1.057 123 I HN 0.182 nan 8.210 nan 0.000 0.413 124 L N 0.108 121.368 121.223 0.062 0.000 2.201 124 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 124 L C 1.925 178.804 176.870 0.014 0.000 1.105 124 L CA 0.883 55.751 54.840 0.047 0.000 0.775 124 L CB -0.631 41.483 42.059 0.092 0.000 0.913 124 L HN 0.250 nan 8.230 nan 0.000 0.440 125 D N 0.209 120.631 120.400 0.036 0.000 2.103 125 D HA -0.092 4.546 4.640 -0.002 0.000 0.199 125 D C 2.175 178.430 176.300 -0.074 0.000 0.978 125 D CA 1.436 55.461 54.000 0.041 0.000 0.829 125 D CB -0.283 40.602 40.800 0.140 0.000 0.981 125 D HN 0.260 nan 8.370 nan 0.000 0.464 126 G N 0.799 109.582 108.800 -0.028 0.000 2.446 126 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 126 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 126 G C 1.849 176.710 174.900 -0.065 0.000 1.168 126 G CA 0.947 46.006 45.100 -0.068 0.000 0.771 126 G HN 0.231 nan 8.290 nan 0.000 0.551 127 V N 1.379 121.245 119.914 -0.080 0.000 2.295 127 V HA -0.203 3.915 4.120 -0.002 0.000 0.246 127 V C 2.604 178.542 176.094 -0.260 0.000 1.049 127 V CA 2.043 64.230 62.300 -0.189 0.000 1.024 127 V CB -0.655 31.011 31.823 -0.263 0.000 0.648 127 V HN 0.447 nan 8.190 nan 0.000 0.447 128 N N -0.219 118.381 118.700 -0.166 0.000 2.094 128 N HA -0.276 4.463 4.740 -0.002 0.000 0.191 128 N C 1.792 177.276 175.510 -0.042 0.000 1.023 128 N CA 2.062 55.061 53.050 -0.085 0.000 0.857 128 N CB -0.438 38.035 38.487 -0.023 0.000 1.013 128 N HN 0.598 nan 8.380 nan 0.000 0.426 129 Y N 0.682 120.848 120.300 -0.223 0.000 2.181 129 Y HA -0.090 4.459 4.550 -0.002 0.000 0.288 129 Y C 1.922 177.777 175.900 -0.075 0.000 1.146 129 Y CA 1.512 59.474 58.100 -0.229 0.000 1.164 129 Y CB -0.401 37.718 38.460 -0.568 0.000 0.982 129 Y HN 0.116 nan 8.280 nan 0.000 0.515 130 L N -0.956 120.191 121.223 -0.127 0.000 2.027 130 L HA -0.252 4.086 4.340 -0.002 0.000 0.206 130 L C 2.440 179.315 176.870 0.009 0.000 1.074 130 L CA 1.718 56.521 54.840 -0.063 0.000 0.745 130 L CB -0.834 41.334 42.059 0.181 0.000 0.898 130 L HN 0.316 nan 8.230 nan 0.000 0.433 131 H N -1.190 117.815 119.070 -0.109 0.000 2.491 131 H HA -0.094 4.461 4.556 -0.002 0.000 0.290 131 H C 2.061 177.329 175.328 -0.099 0.000 1.050 131 H CA 1.117 57.115 56.048 -0.084 0.000 1.309 131 H CB 0.236 29.974 29.762 -0.039 0.000 1.392 131 H HN 0.333 nan 8.280 nan 0.000 0.554 132 T N 0.653 115.195 114.554 -0.020 0.000 2.942 132 T HA -0.036 4.312 4.350 -0.002 0.000 0.265 132 T C 1.581 176.205 174.700 -0.127 0.000 1.062 132 T CA 0.669 62.730 62.100 -0.065 0.000 1.139 132 T CB 0.141 68.966 68.868 -0.071 0.000 0.883 132 T HN 0.174 nan 8.240 nan 0.000 0.468 133 K N 1.486 121.747 120.400 -0.232 0.000 2.551 133 K HA 0.186 4.505 4.320 -0.002 0.000 0.204 133 K C 0.209 176.723 176.600 -0.143 0.000 1.033 133 K CA 0.017 56.171 56.287 -0.222 0.000 1.187 133 K CB -0.044 32.235 32.500 -0.368 0.000 0.900 133 K HN 0.368 nan 8.250 nan 0.000 0.499 134 K N 0.464 120.799 120.400 -0.108 0.000 3.035 134 K HA -0.190 4.129 4.320 -0.002 0.000 0.262 134 K C -0.284 176.249 176.600 -0.111 0.000 1.024 134 K CA 0.527 56.753 56.287 -0.102 0.000 0.748 134 K CB -1.485 30.968 32.500 -0.078 0.000 1.247 134 K HN 0.251 nan 8.250 nan 0.000 0.482 135 I N 0.461 120.970 120.570 -0.102 0.000 2.441 135 I HA 0.420 4.588 4.170 -0.002 0.000 0.295 135 I C 0.186 176.243 176.117 -0.100 0.000 0.994 135 I CA -0.738 60.519 61.300 -0.071 0.000 1.144 135 I CB 1.818 39.811 38.000 -0.012 0.000 1.314 135 I HN 0.160 nan 8.210 nan 0.000 0.445 136 A N 4.500 127.196 122.820 -0.206 0.000 2.303 136 A HA 0.315 4.634 4.320 -0.002 0.000 0.320 136 A C 0.555 177.972 177.584 -0.279 0.000 1.192 136 A CA -0.439 51.337 52.037 -0.436 0.000 0.821 136 A CB 0.484 18.820 19.000 -1.107 0.000 1.188 136 A HN 0.900 nan 8.150 nan 0.000 0.492 137 H N 2.335 121.299 119.070 -0.177 0.000 2.326 137 H HA -0.121 4.434 4.556 -0.002 0.000 0.301 137 H C 0.154 175.487 175.328 0.008 0.000 1.081 137 H CA 2.302 58.281 56.048 -0.114 0.000 1.334 137 H CB -0.052 29.620 29.762 -0.150 0.000 1.385 137 H HN 0.837 nan 8.280 nan 0.000 0.504 138 F N -0.373 119.734 119.950 0.261 0.000 2.935 138 F HA -0.234 4.292 4.527 -0.002 0.000 0.317 138 F C 0.357 176.324 175.800 0.278 0.000 0.699 138 F CA 1.385 59.544 58.000 0.265 0.000 1.127 138 F CB -1.602 37.461 39.000 0.104 0.000 1.491 138 F HN 0.314 nan 8.300 nan 0.000 0.337 139 D N 0.134 120.861 120.400 0.545 0.000 2.914 139 D HA 0.252 4.891 4.640 -0.002 0.000 0.349 139 D C -0.536 175.871 176.300 0.178 0.000 1.540 139 D CA -0.157 54.060 54.000 0.362 0.000 0.778 139 D CB 0.016 40.955 40.800 0.231 0.000 1.213 139 D HN -0.082 nan 8.370 nan 0.000 0.451 140 L N 2.219 123.466 121.223 0.040 0.000 2.500 140 L HA 0.278 4.617 4.340 -0.002 0.000 0.272 140 L C 0.571 177.318 176.870 -0.205 0.000 1.149 140 L CA 0.754 55.471 54.840 -0.205 0.000 0.897 140 L CB -0.095 41.899 42.059 -0.107 0.000 1.178 140 L HN 0.193 nan 8.230 nan 0.000 0.473 141 K N 2.683 122.868 120.400 -0.358 0.000 2.607 141 K HA 0.484 4.803 4.320 -0.002 0.000 0.287 141 K C -2.695 173.586 176.600 -0.532 0.000 0.996 141 K CA -1.523 54.358 56.287 -0.677 0.000 0.876 141 K CB 0.817 32.703 32.500 -1.025 0.000 1.496 141 K HN -0.086 nan 8.250 nan 0.000 0.415 142 P HA -0.188 nan 4.420 nan 0.000 0.218 142 P C 0.209 177.276 177.300 -0.389 0.000 1.146 142 P CA 1.412 64.078 63.100 -0.724 0.000 0.813 142 P CB 0.162 31.175 31.700 -1.144 0.000 0.778 143 E N -0.912 119.124 120.200 -0.273 0.000 2.152 143 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 143 E C 1.247 177.793 176.600 -0.089 0.000 0.983 143 E CA 1.011 57.338 56.400 -0.122 0.000 0.818 143 E CB -0.813 28.837 29.700 -0.084 0.000 0.758 143 E HN 0.425 nan 8.360 nan 0.000 0.467 144 N N -0.115 118.509 118.700 -0.127 0.000 2.336 144 N HA 0.144 4.882 4.740 -0.002 0.000 0.189 144 N C -0.477 174.980 175.510 -0.089 0.000 1.113 144 N CA -0.065 52.937 53.050 -0.081 0.000 0.858 144 N CB 0.449 38.890 38.487 -0.078 0.000 0.970 144 N HN 0.072 nan 8.380 nan 0.000 0.471 145 I N 1.745 122.249 120.570 -0.109 0.000 2.307 145 I HA 0.189 4.358 4.170 -0.002 0.000 0.287 145 I C -0.264 175.850 176.117 -0.005 0.000 1.054 145 I CA -0.094 61.172 61.300 -0.056 0.000 1.218 145 I CB 0.464 38.420 38.000 -0.072 0.000 1.398 145 I HN -0.040 nan 8.210 nan 0.000 0.475 146 M N 5.603 125.219 119.600 0.027 0.000 2.706 146 M HA 0.552 5.030 4.480 -0.002 0.000 0.304 146 M C -0.706 175.622 176.300 0.047 0.000 1.217 146 M CA -0.945 54.380 55.300 0.040 0.000 0.922 146 M CB 2.035 34.663 32.600 0.047 0.000 1.637 146 M HN 0.201 nan 8.290 nan 0.000 0.492 147 L N 0.694 121.934 121.223 0.028 0.000 2.346 147 L HA 0.437 4.775 4.340 -0.002 0.000 0.274 147 L C 0.782 177.655 176.870 0.004 0.000 1.007 147 L CA 0.043 54.886 54.840 0.005 0.000 0.818 147 L CB 1.523 43.541 42.059 -0.069 0.000 1.284 147 L HN 0.695 nan 8.230 nan 0.000 0.424 148 L N 0.690 121.914 121.223 0.002 0.000 2.071 148 L HA 0.104 4.442 4.340 -0.002 0.000 0.201 148 L C -0.080 176.769 176.870 -0.036 0.000 1.076 148 L CA 1.012 55.832 54.840 -0.033 0.000 0.755 148 L CB 0.367 42.369 42.059 -0.094 0.000 0.915 148 L HN 0.680 nan 8.230 nan 0.000 0.445 149 D N -0.976 119.402 120.400 -0.036 0.000 2.549 149 D HA 0.098 4.737 4.640 -0.002 0.000 0.251 149 D C 0.406 176.672 176.300 -0.056 0.000 1.153 149 D CA -0.287 53.693 54.000 -0.033 0.000 0.861 149 D CB 1.851 42.636 40.800 -0.027 0.000 1.207 149 D HN -0.056 nan 8.370 nan 0.000 0.543 150 K N 2.642 123.022 120.400 -0.032 0.000 2.097 150 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 150 K C 0.363 176.985 176.600 0.036 0.000 1.049 150 K CA 0.845 57.120 56.287 -0.018 0.000 0.933 150 K CB 0.174 32.717 32.500 0.073 0.000 0.717 150 K HN 0.307 nan 8.250 nan 0.000 0.442 151 N N 1.227 119.956 118.700 0.049 0.000 2.597 151 N HA 0.063 4.802 4.740 -0.002 0.000 0.269 151 N C -0.708 174.840 175.510 0.063 0.000 1.204 151 N CA 0.347 53.445 53.050 0.080 0.000 0.947 151 N CB 0.305 38.827 38.487 0.058 0.000 1.258 151 N HN 0.110 nan 8.380 nan 0.000 0.508 152 I N 0.519 121.118 120.570 0.049 0.000 2.603 152 I HA 0.282 4.451 4.170 -0.002 0.000 0.300 152 I C -1.288 174.885 176.117 0.093 0.000 1.017 152 I CA -2.232 59.092 61.300 0.040 0.000 1.098 152 I CB 1.970 39.970 38.000 0.000 0.000 1.279 152 I HN -0.213 nan 8.210 nan 0.000 0.437 153 P HA -0.108 nan 4.420 nan 0.000 0.214 153 P C 0.104 177.513 177.300 0.181 0.000 1.169 153 P CA 1.628 64.807 63.100 0.131 0.000 0.908 153 P CB 0.217 31.956 31.700 0.064 0.000 0.791 154 I N -0.837 119.781 120.570 0.081 0.000 2.405 154 I HA 0.303 4.471 4.170 -0.002 0.000 0.280 154 I C -2.367 173.757 176.117 0.011 0.000 1.027 154 I CA -2.464 58.873 61.300 0.062 0.000 1.161 154 I CB 1.232 39.169 38.000 -0.105 0.000 1.300 154 I HN -0.136 nan 8.210 nan 0.000 0.463 155 P HA 0.116 nan 4.420 nan 0.000 0.273 155 P C -0.855 176.484 177.300 0.066 0.000 1.250 155 P CA -0.258 62.796 63.100 -0.077 0.000 0.793 155 P CB 0.371 31.836 31.700 -0.393 0.000 1.011 156 H N 0.391 119.446 119.070 -0.025 0.000 2.581 156 H HA 0.415 4.969 4.556 -0.003 0.000 0.308 156 H C -0.190 175.162 175.328 0.041 0.000 1.040 156 H CA -0.643 55.416 56.048 0.018 0.000 1.231 156 H CB -0.103 29.658 29.762 -0.001 0.000 1.396 156 H HN 0.223 nan 8.280 nan 0.000 0.467 157 I N 5.233 125.942 120.570 0.230 0.000 2.575 157 I HA 0.090 4.259 4.170 -0.002 0.000 0.285 157 I C -0.185 176.075 176.117 0.239 0.000 1.085 157 I CA 0.039 61.458 61.300 0.198 0.000 1.403 157 I CB 0.505 38.603 38.000 0.164 0.000 1.409 157 I HN 0.486 nan 8.210 nan 0.000 0.557 158 K N 7.652 128.149 120.400 0.161 0.000 2.545 158 K HA 0.454 4.773 4.320 -0.002 0.000 0.252 158 K C -0.998 175.674 176.600 0.120 0.000 0.948 158 K CA -0.624 55.752 56.287 0.149 0.000 0.827 158 K CB 1.942 34.511 32.500 0.113 0.000 1.128 158 K HN 0.495 nan 8.250 nan 0.000 0.429 159 L N 5.151 126.456 121.223 0.136 0.000 2.416 159 L HA 0.399 4.738 4.340 -0.002 0.000 0.272 159 L C 0.886 177.883 176.870 0.210 0.000 1.161 159 L CA -0.318 54.581 54.840 0.098 0.000 0.845 159 L CB 0.000 42.101 42.059 0.070 0.000 1.119 159 L HN 0.558 nan 8.230 nan 0.000 0.464 160 I N -1.413 119.245 120.570 0.145 0.000 3.294 160 I HA 0.621 4.790 4.170 -0.002 0.000 0.311 160 I C -0.685 175.525 176.117 0.154 0.000 1.111 160 I CA -0.897 60.534 61.300 0.219 0.000 0.976 160 I CB 1.836 39.922 38.000 0.143 0.000 1.260 160 I HN 0.498 nan 8.210 nan 0.000 0.474 161 D N 1.072 121.585 120.400 0.187 0.000 4.201 161 D HA -0.219 4.419 4.640 -0.002 0.000 0.238 161 D C -0.972 175.232 176.300 -0.160 0.000 1.070 161 D CA 0.735 54.790 54.000 0.091 0.000 1.208 161 D CB -0.628 40.215 40.800 0.071 0.000 0.825 161 D HN 0.565 nan 8.370 nan 0.000 0.404 162 F N 1.113 121.007 119.950 -0.093 0.000 2.750 162 F HA 0.380 4.905 4.527 -0.002 0.000 0.297 162 F C 2.138 177.854 175.800 -0.141 0.000 1.138 162 F CA 0.103 57.971 58.000 -0.220 0.000 1.346 162 F CB 0.663 39.575 39.000 -0.146 0.000 0.965 162 F HN 0.380 nan 8.300 nan 0.000 0.514 163 G N 0.022 108.826 108.800 0.007 0.000 2.432 163 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.219 163 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.219 163 G C 1.469 176.345 174.900 -0.040 0.000 1.135 163 G CA 0.711 45.816 45.100 0.009 0.000 0.767 163 G HN 0.419 nan 8.290 nan 0.000 0.550 164 L N 0.320 121.486 121.223 -0.095 0.000 2.616 164 L HA 0.405 4.744 4.340 -0.002 0.000 0.229 164 L C 1.648 178.494 176.870 -0.040 0.000 1.110 164 L CA -0.398 54.344 54.840 -0.164 0.000 0.884 164 L CB 0.216 42.124 42.059 -0.252 0.000 1.115 164 L HN 0.192 nan 8.230 nan 0.000 0.481 165 A N -0.292 122.515 122.820 -0.021 0.000 2.445 165 A HA 0.219 4.538 4.320 -0.002 0.000 0.242 165 A C -0.445 177.218 177.584 0.132 0.000 1.075 165 A CA 0.425 52.507 52.037 0.075 0.000 0.777 165 A CB 0.058 19.127 19.000 0.114 0.000 1.013 165 A HN 0.293 nan 8.150 nan 0.000 0.493 166 H N 0.788 119.874 119.070 0.027 0.000 3.026 166 H HA 0.218 4.773 4.556 -0.002 0.000 0.352 166 H C -1.018 174.231 175.328 -0.131 0.000 1.090 166 H CA -0.456 55.533 56.048 -0.099 0.000 1.268 166 H CB 1.258 30.872 29.762 -0.246 0.000 1.816 166 H HN 0.849 nan 8.280 nan 0.000 0.518 167 E N 4.369 124.428 120.200 -0.235 0.000 2.324 167 E HA 0.115 4.463 4.350 -0.002 0.000 0.271 167 E C 0.094 176.695 176.600 0.001 0.000 1.028 167 E CA -0.303 56.025 56.400 -0.121 0.000 0.890 167 E CB 0.950 30.552 29.700 -0.163 0.000 1.004 167 E HN 0.244 nan 8.360 nan 0.000 0.431 168 I N 3.928 124.494 120.570 -0.007 0.000 2.304 168 I HA 0.142 4.311 4.170 -0.002 0.000 0.291 168 I C 0.803 176.921 176.117 0.003 0.000 1.018 168 I CA -0.065 61.250 61.300 0.025 0.000 1.260 168 I CB 0.463 38.460 38.000 -0.006 0.000 1.390 168 I HN 0.521 nan 8.210 nan 0.000 0.475 169 E N 4.434 124.648 120.200 0.023 0.000 3.099 169 E HA 0.237 4.586 4.350 -0.002 0.000 0.259 169 E C 0.037 176.647 176.600 0.018 0.000 1.274 169 E CA -0.732 55.675 56.400 0.012 0.000 1.111 169 E CB 1.438 31.148 29.700 0.016 0.000 1.327 169 E HN 0.466 nan 8.360 nan 0.000 0.652 170 D N -0.303 120.105 120.400 0.013 0.000 2.735 170 D HA 0.006 4.645 4.640 -0.002 0.000 0.267 170 D C 1.770 178.081 176.300 0.017 0.000 1.081 170 D CA 0.571 54.579 54.000 0.013 0.000 0.980 170 D CB -0.140 40.664 40.800 0.006 0.000 1.129 170 D HN 0.557 nan 8.370 nan 0.000 0.459 171 G N 1.430 110.239 108.800 0.015 0.000 2.432 171 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.219 171 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.219 171 G C 0.962 175.876 174.900 0.022 0.000 1.135 171 G CA 0.384 45.493 45.100 0.015 0.000 0.767 171 G HN 0.108 nan 8.290 nan 0.000 0.550 172 V N 0.781 120.714 119.914 0.032 0.000 2.614 172 V HA 0.256 4.375 4.120 -0.002 0.000 0.291 172 V C 0.189 176.323 176.094 0.066 0.000 1.049 172 V CA -0.575 61.754 62.300 0.049 0.000 1.038 172 V CB 1.514 33.373 31.823 0.060 0.000 0.980 172 V HN 0.433 nan 8.190 nan 0.000 0.481 173 E N 3.284 123.522 120.200 0.065 0.000 2.242 173 E HA 0.515 4.864 4.350 -0.002 0.000 0.275 173 E C -1.650 175.034 176.600 0.139 0.000 1.002 173 E CA -0.654 55.784 56.400 0.064 0.000 0.841 173 E CB 1.400 31.099 29.700 -0.002 0.000 1.109 173 E HN 0.508 nan 8.360 nan 0.000 0.394 174 F N 3.455 123.364 119.950 -0.068 0.000 2.536 174 F HA 0.475 5.001 4.527 -0.002 0.000 0.322 174 F C -1.441 174.265 175.800 -0.157 0.000 1.144 174 F CA -0.685 57.244 58.000 -0.117 0.000 0.924 174 F CB 1.227 40.142 39.000 -0.141 0.000 1.181 174 F HN 0.324 nan 8.300 nan 0.000 0.438 175 K N 4.700 124.683 120.400 -0.695 0.000 2.471 175 K HA 0.523 4.842 4.320 -0.002 0.000 0.252 175 K C -1.428 174.759 176.600 -0.688 0.000 0.938 175 K CA -1.006 54.838 56.287 -0.738 0.000 0.796 175 K CB 2.030 34.054 32.500 -0.792 0.000 1.161 175 K HN 0.616 nan 8.250 nan 0.000 0.425 176 N N 1.952 120.310 118.700 -0.570 0.000 2.961 176 N HA 0.451 5.190 4.740 -0.002 0.000 0.245 176 N C -1.862 173.462 175.510 -0.311 0.000 1.404 176 N CA -0.598 52.303 53.050 -0.248 0.000 0.880 176 N CB 1.289 39.633 38.487 -0.237 0.000 1.461 176 N HN 0.451 nan 8.380 nan 0.000 0.510 177 I N 2.546 123.006 120.570 -0.183 0.000 2.406 177 I HA 0.610 4.778 4.170 -0.002 0.000 0.290 177 I C -0.780 175.251 176.117 -0.144 0.000 0.999 177 I CA -0.670 60.440 61.300 -0.316 0.000 1.124 177 I CB 0.669 38.547 38.000 -0.203 0.000 1.289 177 I HN 0.563 nan 8.210 nan 0.000 0.441 178 F N 3.137 123.042 119.950 -0.074 0.000 2.978 178 F HA 0.841 5.366 4.527 -0.002 0.000 0.324 178 F C -0.042 175.767 175.800 0.014 0.000 1.157 178 F CA -0.524 57.461 58.000 -0.024 0.000 0.879 178 F CB 0.744 39.729 39.000 -0.026 0.000 1.364 178 F HN 0.774 nan 8.300 nan 0.000 0.465 179 G N 0.245 109.315 108.800 0.450 0.000 2.660 179 G HA2 0.217 4.176 3.960 -0.002 0.000 0.247 179 G HA3 0.217 4.176 3.960 -0.002 0.000 0.247 179 G C -1.100 173.941 174.900 0.236 0.000 1.328 179 G CA -0.532 44.790 45.100 0.370 0.000 0.884 179 G HN 1.018 nan 8.290 nan 0.000 0.531 180 T N 2.904 117.613 114.554 0.259 0.000 2.743 180 T HA 0.525 4.873 4.350 -0.002 0.000 0.293 180 T C -0.975 173.866 174.700 0.235 0.000 0.945 180 T CA -0.371 61.884 62.100 0.259 0.000 1.030 180 T CB 1.745 70.834 68.868 0.367 0.000 0.912 180 T HN 0.352 nan 8.240 nan 0.000 0.483 181 P HA -0.183 nan 4.420 nan 0.000 0.216 181 P C 1.443 178.769 177.300 0.044 0.000 1.157 181 P CA 0.932 64.068 63.100 0.061 0.000 0.880 181 P CB 0.251 31.969 31.700 0.030 0.000 0.791 182 E N -1.360 118.834 120.200 -0.010 0.000 2.171 182 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 182 E C 0.717 177.090 176.600 -0.379 0.000 0.997 182 E CA 1.140 57.374 56.400 -0.276 0.000 0.810 182 E CB -0.316 29.057 29.700 -0.545 0.000 0.738 182 E HN 0.272 nan 8.360 nan 0.000 0.467 183 F N -0.158 119.904 119.950 0.186 0.000 2.682 183 F HA 0.162 4.687 4.527 -0.002 0.000 0.308 183 F C 0.274 176.242 175.800 0.280 0.000 1.093 183 F CA -0.650 57.498 58.000 0.247 0.000 1.244 183 F CB 0.840 39.954 39.000 0.190 0.000 1.052 183 F HN -0.154 nan 8.300 nan 0.000 0.573 184 V N -0.482 119.598 119.914 0.277 0.000 2.686 184 V HA 0.811 4.930 4.120 -0.002 0.000 0.295 184 V C 0.412 176.371 176.094 -0.225 0.000 1.057 184 V CA -1.334 61.016 62.300 0.083 0.000 1.012 184 V CB 0.776 32.573 31.823 -0.043 0.000 1.006 184 V HN 0.097 nan 8.190 nan 0.000 0.477 185 A N 4.204 126.732 122.820 -0.485 0.000 2.313 185 A HA 0.651 4.969 4.320 -0.002 0.000 0.261 185 A C -1.154 175.882 177.584 -0.913 0.000 1.090 185 A CA -1.379 49.904 52.037 -1.256 0.000 0.807 185 A CB 0.030 18.588 19.000 -0.735 0.000 1.055 185 A HN 0.776 nan 8.150 nan 0.000 0.492 186 P HA -0.218 nan 4.420 nan 0.000 0.217 186 P C 1.202 178.259 177.300 -0.406 0.000 1.148 186 P CA 1.734 64.455 63.100 -0.631 0.000 0.828 186 P CB 0.087 31.440 31.700 -0.579 0.000 0.783 187 E N -0.389 119.591 120.200 -0.366 0.000 2.150 187 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 187 E C 1.851 178.285 176.600 -0.278 0.000 0.985 187 E CA 1.086 57.331 56.400 -0.257 0.000 0.814 187 E CB -1.028 28.560 29.700 -0.187 0.000 0.752 187 E HN 0.197 nan 8.360 nan 0.000 0.466 188 I N 1.770 122.137 120.570 -0.339 0.000 2.113 188 I HA -0.209 3.960 4.170 -0.002 0.000 0.238 188 I C 2.737 178.668 176.117 -0.311 0.000 1.070 188 I CA 0.821 61.870 61.300 -0.418 0.000 1.332 188 I CB -1.215 36.491 38.000 -0.489 0.000 1.044 188 I HN -0.009 nan 8.210 nan 0.000 0.402 189 V N 1.483 121.229 119.914 -0.280 0.000 2.332 189 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 189 V C 1.745 177.746 176.094 -0.155 0.000 1.055 189 V CA 2.151 64.325 62.300 -0.211 0.000 1.038 189 V CB -1.124 30.570 31.823 -0.214 0.000 0.651 189 V HN 0.481 nan 8.190 nan 0.000 0.450 190 N N -1.145 117.462 118.700 -0.155 0.000 2.461 190 N HA -0.002 4.736 4.740 -0.002 0.000 0.188 190 N C 0.224 175.725 175.510 -0.015 0.000 1.134 190 N CA 0.073 53.065 53.050 -0.096 0.000 0.878 190 N CB 0.043 38.459 38.487 -0.118 0.000 0.972 190 N HN 0.472 nan 8.380 nan 0.000 0.456 191 Y N 1.151 121.322 120.300 -0.216 0.000 3.234 191 Y HA -0.307 4.242 4.550 -0.002 0.000 0.207 191 Y C -0.679 175.107 175.900 -0.191 0.000 1.316 191 Y CA 0.060 58.029 58.100 -0.219 0.000 1.309 191 Y CB -1.888 36.465 38.460 -0.177 0.000 1.408 191 Y HN 0.199 nan 8.280 nan 0.000 0.544 192 E N 1.581 121.636 120.200 -0.243 0.000 2.232 192 E HA 0.431 4.779 4.350 -0.002 0.000 0.264 192 E C -2.261 174.172 176.600 -0.279 0.000 0.973 192 E CA -2.124 54.125 56.400 -0.251 0.000 0.849 192 E CB 0.927 30.527 29.700 -0.167 0.000 1.198 192 E HN 0.060 nan 8.360 nan 0.000 0.407 193 P HA -0.003 nan 4.420 nan 0.000 0.266 193 P C -0.779 176.471 177.300 -0.083 0.000 1.195 193 P CA 0.598 63.599 63.100 -0.165 0.000 0.768 193 P CB 0.560 32.198 31.700 -0.103 0.000 0.838 194 L N 1.726 122.942 121.223 -0.011 0.000 2.313 194 L HA 0.866 5.204 4.340 -0.002 0.000 0.268 194 L C 1.106 178.155 176.870 0.298 0.000 1.010 194 L CA -0.401 54.528 54.840 0.148 0.000 0.814 194 L CB 2.011 44.160 42.059 0.151 0.000 1.304 194 L HN 0.590 nan 8.230 nan 0.000 0.441 195 G N -0.217 108.800 108.800 0.362 0.000 2.562 195 G HA2 0.243 4.202 3.960 -0.002 0.000 0.190 195 G HA3 0.243 4.202 3.960 -0.002 0.000 0.190 195 G C 0.081 175.007 174.900 0.043 0.000 1.196 195 G CA -0.672 44.562 45.100 0.223 0.000 0.986 195 G HN 0.404 nan 8.290 nan 0.000 0.512 196 L N 0.583 121.731 121.223 -0.124 0.000 2.156 196 L HA 0.055 4.394 4.340 -0.002 0.000 0.208 196 L C 2.749 179.582 176.870 -0.061 0.000 1.095 196 L CA 1.343 55.969 54.840 -0.356 0.000 0.770 196 L CB -0.437 41.261 42.059 -0.601 0.000 0.914 196 L HN 0.546 nan 8.230 nan 0.000 0.439 197 E N 1.026 121.255 120.200 0.048 0.000 2.070 197 E HA -0.260 4.088 4.350 -0.002 0.000 0.197 197 E C 2.303 179.020 176.600 0.193 0.000 1.004 197 E CA 1.514 57.992 56.400 0.130 0.000 0.805 197 E CB -0.482 29.282 29.700 0.107 0.000 0.744 197 E HN 0.460 nan 8.360 nan 0.000 0.451 198 A N 1.645 124.591 122.820 0.209 0.000 1.903 198 A HA -0.333 3.986 4.320 -0.002 0.000 0.219 198 A C 1.831 179.605 177.584 0.318 0.000 1.191 198 A CA 2.201 54.404 52.037 0.277 0.000 0.638 198 A CB -0.858 18.409 19.000 0.445 0.000 0.823 198 A HN 0.169 nan 8.150 nan 0.000 0.451 199 D N -0.632 119.928 120.400 0.267 0.000 2.158 199 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 199 D C 1.968 178.411 176.300 0.239 0.000 0.995 199 D CA 1.494 55.648 54.000 0.257 0.000 0.846 199 D CB -0.292 40.676 40.800 0.279 0.000 0.941 199 D HN 0.343 nan 8.370 nan 0.000 0.456 200 M N -0.664 119.082 119.600 0.244 0.000 2.175 200 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 200 M C 2.153 178.568 176.300 0.192 0.000 1.063 200 M CA 0.717 56.123 55.300 0.176 0.000 1.119 200 M CB -1.268 31.423 32.600 0.152 0.000 1.377 200 M HN 0.333 nan 8.290 nan 0.000 0.415 201 W N 1.571 122.919 121.300 0.080 0.000 2.355 201 W HA -0.170 4.488 4.660 -0.002 0.000 0.309 201 W C 1.976 178.564 176.519 0.116 0.000 1.206 201 W CA 1.849 59.237 57.345 0.073 0.000 1.284 201 W CB -0.583 28.913 29.460 0.059 0.000 1.145 201 W HN 0.219 nan 8.180 nan 0.000 0.502 202 S N 1.371 117.331 115.700 0.434 0.000 2.383 202 S HA -0.216 4.252 4.470 -0.002 0.000 0.229 202 S C 1.827 176.564 174.600 0.229 0.000 1.030 202 S CA 1.855 60.276 58.200 0.367 0.000 1.002 202 S CB -0.547 62.848 63.200 0.325 0.000 0.829 202 S HN 0.287 nan 8.310 nan 0.000 0.467 203 I N 1.379 122.049 120.570 0.167 0.000 2.315 203 I HA -0.112 4.056 4.170 -0.002 0.000 0.248 203 I C 2.655 178.867 176.117 0.158 0.000 1.117 203 I CA 1.024 62.421 61.300 0.162 0.000 1.404 203 I CB -0.761 37.326 38.000 0.145 0.000 1.071 203 I HN 0.361 nan 8.210 nan 0.000 0.419 204 G N 0.492 109.304 108.800 0.020 0.000 2.418 204 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 204 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 204 G C 1.701 176.595 174.900 -0.010 0.000 1.158 204 G CA 0.856 45.916 45.100 -0.067 0.000 0.771 204 G HN 0.245 nan 8.290 nan 0.000 0.545 205 V N 1.009 120.903 119.914 -0.033 0.000 2.358 205 V HA -0.105 4.014 4.120 -0.002 0.000 0.246 205 V C 2.769 179.038 176.094 0.293 0.000 1.047 205 V CA 1.417 63.742 62.300 0.040 0.000 1.035 205 V CB -0.332 31.560 31.823 0.115 0.000 0.658 205 V HN 0.383 nan 8.190 nan 0.000 0.452 206 I N -0.039 120.750 120.570 0.365 0.000 2.226 206 I HA -0.222 3.946 4.170 -0.002 0.000 0.245 206 I C 2.524 178.936 176.117 0.492 0.000 1.100 206 I CA 1.739 63.313 61.300 0.457 0.000 1.374 206 I CB -0.608 37.579 38.000 0.313 0.000 1.057 206 I HN 0.305 nan 8.210 nan 0.000 0.413 207 T N -0.164 114.636 114.554 0.409 0.000 2.708 207 T HA -0.253 4.096 4.350 -0.002 0.000 0.266 207 T C 1.809 176.733 174.700 0.373 0.000 1.037 207 T CA 1.466 63.810 62.100 0.406 0.000 1.146 207 T CB -0.494 68.645 68.868 0.452 0.000 0.865 207 T HN 0.312 nan 8.240 nan 0.000 0.435 208 Y N 1.517 121.958 120.300 0.236 0.000 2.151 208 Y HA -0.170 4.379 4.550 -0.002 0.000 0.284 208 Y C 1.956 178.013 175.900 0.262 0.000 1.166 208 Y CA 1.128 59.388 58.100 0.267 0.000 1.163 208 Y CB -0.436 38.087 38.460 0.106 0.000 0.974 208 Y HN 0.217 nan 8.280 nan 0.000 0.511 209 I N -1.016 119.859 120.570 0.507 0.000 2.406 209 I HA -0.222 3.947 4.170 -0.002 0.000 0.249 209 I C 2.394 178.693 176.117 0.305 0.000 1.122 209 I CA 0.761 62.319 61.300 0.430 0.000 1.431 209 I CB -0.352 37.985 38.000 0.561 0.000 1.087 209 I HN 0.223 nan 8.210 nan 0.000 0.424 210 L N 0.533 121.900 121.223 0.240 0.000 2.042 210 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 210 L C 2.378 179.129 176.870 -0.199 0.000 1.076 210 L CA 1.696 56.464 54.840 -0.120 0.000 0.749 210 L CB -0.058 42.017 42.059 0.027 0.000 0.893 210 L HN 0.219 nan 8.230 nan 0.000 0.432 211 L N -1.546 119.649 121.223 -0.047 0.000 2.162 211 L HA -0.068 4.271 4.340 -0.002 0.000 0.205 211 L C 2.520 179.244 176.870 -0.243 0.000 1.086 211 L CA 1.243 56.013 54.840 -0.116 0.000 0.778 211 L CB -0.328 41.707 42.059 -0.041 0.000 0.928 211 L HN 0.406 nan 8.230 nan 0.000 0.446 212 S N -1.919 113.595 115.700 -0.310 0.000 2.527 212 S HA 0.245 4.713 4.470 -0.002 0.000 0.227 212 S C 1.575 176.037 174.600 -0.229 0.000 1.059 212 S CA 0.517 58.415 58.200 -0.504 0.000 0.919 212 S CB 1.115 63.639 63.200 -1.126 0.000 0.805 212 S HN 0.436 nan 8.310 nan 0.000 0.500 213 G N 1.404 110.190 108.800 -0.023 0.000 2.258 213 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.233 213 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.233 213 G C 0.359 175.187 174.900 -0.120 0.000 1.006 213 G CA 0.050 45.139 45.100 -0.019 0.000 0.620 213 G HN 1.275 nan 8.290 nan 0.000 0.511 214 A N -0.265 122.458 122.820 -0.162 0.000 2.272 214 A HA 0.841 5.160 4.320 -0.002 0.000 0.275 214 A C 0.539 178.281 177.584 0.263 0.000 1.096 214 A CA 0.894 52.906 52.037 -0.042 0.000 0.822 214 A CB 1.228 20.215 19.000 -0.022 0.000 1.088 214 A HN 1.589 nan 8.150 nan 0.000 0.495 215 S N 0.004 115.778 115.700 0.125 0.000 2.532 215 S HA 0.591 5.060 4.470 -0.002 0.000 0.299 215 S C -1.813 172.537 174.600 -0.417 0.000 1.105 215 S CA -1.453 56.694 58.200 -0.089 0.000 1.018 215 S CB 1.486 64.620 63.200 -0.111 0.000 1.021 215 S HN 0.489 nan 8.310 nan 0.000 0.483 216 P HA 0.018 nan 4.420 nan 0.000 0.216 216 P C 0.586 177.252 177.300 -1.056 0.000 1.153 216 P CA 1.301 63.523 63.100 -1.462 0.000 0.848 216 P CB -0.018 30.329 31.700 -2.256 0.000 0.787 217 F N -1.710 118.078 119.950 -0.269 0.000 2.724 217 F HA 0.248 4.774 4.527 -0.002 0.000 0.306 217 F C 1.114 176.861 175.800 -0.088 0.000 1.100 217 F CA -0.782 57.150 58.000 -0.114 0.000 1.255 217 F CB -0.778 38.197 39.000 -0.042 0.000 1.072 217 F HN -0.226 nan 8.300 nan 0.000 0.589 218 L N 1.954 123.172 121.223 -0.008 0.000 2.584 218 L HA 0.382 4.721 4.340 -0.002 0.000 0.272 218 L C 0.537 177.411 176.870 0.006 0.000 1.195 218 L CA -0.000 54.830 54.840 -0.017 0.000 0.920 218 L CB -0.367 41.651 42.059 -0.068 0.000 1.173 218 L HN 0.169 nan 8.230 nan 0.000 0.489 219 G N 3.233 112.046 108.800 0.021 0.000 2.642 219 G HA2 0.275 4.233 3.960 -0.002 0.000 0.291 219 G HA3 0.275 4.233 3.960 -0.002 0.000 0.291 219 G C 0.178 175.087 174.900 0.014 0.000 1.345 219 G CA -0.168 44.946 45.100 0.023 0.000 1.043 219 G HN 0.628 nan 8.290 nan 0.000 0.528 220 D N -1.158 119.252 120.400 0.016 0.000 2.144 220 D HA 0.035 4.674 4.640 -0.002 0.000 0.200 220 D C 1.243 177.548 176.300 0.009 0.000 0.978 220 D CA 1.355 55.362 54.000 0.012 0.000 0.833 220 D CB 0.207 41.015 40.800 0.013 0.000 0.961 220 D HN 0.307 nan 8.370 nan 0.000 0.470 221 T N -1.291 113.269 114.554 0.009 0.000 2.901 221 T HA 0.199 4.547 4.350 -0.002 0.000 0.293 221 T C 0.658 175.362 174.700 0.006 0.000 1.084 221 T CA -0.797 61.307 62.100 0.007 0.000 1.008 221 T CB 2.002 70.873 68.868 0.005 0.000 1.170 221 T HN -0.246 nan 8.240 nan 0.000 0.509 222 K N 1.067 121.469 120.400 0.004 0.000 2.074 222 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 222 K C 1.971 178.569 176.600 -0.004 0.000 1.048 222 K CA 1.998 58.286 56.287 0.002 0.000 0.926 222 K CB -0.206 32.294 32.500 0.000 0.000 0.713 222 K HN 0.745 nan 8.250 nan 0.000 0.444 223 Q N 0.717 120.514 119.800 -0.005 0.000 2.045 223 Q HA -0.232 4.107 4.340 -0.002 0.000 0.206 223 Q C 1.687 177.686 176.000 -0.003 0.000 0.991 223 Q CA 2.124 57.922 55.803 -0.008 0.000 0.851 223 Q CB -0.025 28.709 28.738 -0.007 0.000 0.911 223 Q HN 0.435 nan 8.270 nan 0.000 0.418 224 E N -0.689 119.515 120.200 0.006 0.000 2.106 224 E HA -0.131 4.217 4.350 -0.002 0.000 0.192 224 E C 2.041 178.658 176.600 0.028 0.000 0.984 224 E CA 1.530 57.941 56.400 0.017 0.000 0.806 224 E CB 0.015 29.728 29.700 0.021 0.000 0.750 224 E HN 0.431 nan 8.360 nan 0.000 0.458 225 T N 1.800 116.369 114.554 0.025 0.000 2.720 225 T HA -0.143 4.205 4.350 -0.002 0.000 0.268 225 T C 1.985 176.697 174.700 0.020 0.000 1.037 225 T CA 0.919 63.043 62.100 0.039 0.000 1.144 225 T CB -0.187 68.693 68.868 0.021 0.000 0.864 225 T HN 0.096 nan 8.240 nan 0.000 0.444 226 L N 0.724 121.939 121.223 -0.014 0.000 2.056 226 L HA -0.012 4.326 4.340 -0.002 0.000 0.207 226 L C 3.117 179.956 176.870 -0.052 0.000 1.078 226 L CA 1.122 55.930 54.840 -0.053 0.000 0.749 226 L CB -0.769 41.256 42.059 -0.056 0.000 0.901 226 L HN 0.235 nan 8.230 nan 0.000 0.433 227 A N 0.404 123.211 122.820 -0.021 0.000 1.940 227 A HA -0.209 4.109 4.320 -0.002 0.000 0.219 227 A C 2.043 179.635 177.584 0.013 0.000 1.176 227 A CA 1.895 53.926 52.037 -0.010 0.000 0.631 227 A CB -0.524 18.478 19.000 0.003 0.000 0.814 227 A HN 0.445 nan 8.150 nan 0.000 0.446 228 N N -0.038 118.694 118.700 0.054 0.000 2.216 228 N HA -0.026 4.713 4.740 -0.002 0.000 0.183 228 N C 1.622 177.193 175.510 0.103 0.000 1.017 228 N CA 1.269 54.410 53.050 0.153 0.000 0.861 228 N CB -0.380 38.261 38.487 0.257 0.000 0.986 228 N HN 0.570 nan 8.380 nan 0.000 0.428 229 I N 0.758 121.258 120.570 -0.117 0.000 2.202 229 I HA -0.203 3.966 4.170 -0.002 0.000 0.242 229 I C 1.803 177.747 176.117 -0.289 0.000 1.091 229 I CA 1.073 62.111 61.300 -0.438 0.000 1.368 229 I CB -0.410 37.349 38.000 -0.402 0.000 1.058 229 I HN 0.084 nan 8.210 nan 0.000 0.410 230 T N 0.603 115.050 114.554 -0.178 0.000 2.821 230 T HA -0.057 4.292 4.350 -0.002 0.000 0.267 230 T C 1.809 176.471 174.700 -0.063 0.000 1.046 230 T CA 1.303 63.318 62.100 -0.141 0.000 1.139 230 T CB -0.187 68.617 68.868 -0.107 0.000 0.871 230 T HN 0.444 nan 8.240 nan 0.000 0.454 231 A N 0.892 123.706 122.820 -0.010 0.000 2.208 231 A HA 0.376 4.695 4.320 -0.002 0.000 0.209 231 A C 1.231 178.876 177.584 0.102 0.000 1.161 231 A CA -0.085 51.975 52.037 0.039 0.000 0.782 231 A CB -0.412 18.617 19.000 0.049 0.000 0.816 231 A HN 0.373 nan 8.150 nan 0.000 0.477 232 V N 0.512 120.512 119.914 0.142 0.000 5.578 232 V HA -0.215 3.903 4.120 -0.002 0.000 0.275 232 V C 0.208 176.561 176.094 0.432 0.000 0.642 232 V CA 1.010 63.524 62.300 0.357 0.000 0.613 232 V CB -2.934 29.101 31.823 0.352 0.000 0.301 232 V HN 0.499 nan 8.190 nan 0.000 0.782 233 S N 2.190 118.138 115.700 0.412 0.000 2.415 233 S HA 0.720 5.189 4.470 -0.002 0.000 0.313 233 S C -0.400 174.365 174.600 0.276 0.000 1.067 233 S CA -0.372 57.975 58.200 0.245 0.000 1.099 233 S CB 0.634 63.925 63.200 0.152 0.000 0.991 233 S HN 0.917 nan 8.310 nan 0.000 0.491 234 Y N 0.097 120.353 120.300 -0.074 0.000 2.728 234 Y HA 0.838 5.386 4.550 -0.002 0.000 0.330 234 Y C -1.284 174.444 175.900 -0.285 0.000 1.234 234 Y CA -1.388 56.520 58.100 -0.321 0.000 1.070 234 Y CB 1.144 39.145 38.460 -0.766 0.000 1.300 234 Y HN 0.465 nan 8.280 nan 0.000 0.467 235 D N -0.127 120.093 120.400 -0.300 0.000 2.622 235 D HA 0.234 4.873 4.640 -0.002 0.000 0.255 235 D C -1.784 174.325 176.300 -0.318 0.000 1.246 235 D CA -0.457 53.314 54.000 -0.381 0.000 0.795 235 D CB 1.520 42.221 40.800 -0.165 0.000 1.369 235 D HN 0.449 nan 8.370 nan 0.000 0.425 236 F N 1.017 120.881 119.950 -0.144 0.000 2.425 236 F HA 0.157 4.683 4.527 -0.002 0.000 0.354 236 F C 1.040 176.806 175.800 -0.056 0.000 1.162 236 F CA -0.763 57.000 58.000 -0.394 0.000 1.250 236 F CB 0.222 38.837 39.000 -0.642 0.000 1.579 236 F HN 0.143 nan 8.300 nan 0.000 0.589 237 D N 3.051 123.616 120.400 0.275 0.000 2.520 237 D HA -0.103 4.536 4.640 -0.002 0.000 0.243 237 D C 1.215 177.644 176.300 0.216 0.000 1.160 237 D CA 0.434 54.568 54.000 0.224 0.000 0.877 237 D CB 0.826 41.780 40.800 0.256 0.000 1.150 237 D HN 0.494 nan 8.370 nan 0.000 0.494 238 E N 3.039 123.288 120.200 0.081 0.000 2.265 238 E HA -0.193 4.155 4.350 -0.002 0.000 0.196 238 E C 1.439 178.004 176.600 -0.057 0.000 0.996 238 E CA 0.449 56.883 56.400 0.056 0.000 0.832 238 E CB 0.132 29.843 29.700 0.018 0.000 0.756 238 E HN 0.698 nan 8.360 nan 0.000 0.491 239 E N -0.665 119.383 120.200 -0.252 0.000 2.160 239 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 239 E C 1.218 177.522 176.600 -0.493 0.000 0.991 239 E CA 1.017 57.123 56.400 -0.491 0.000 0.810 239 E CB 0.024 29.203 29.700 -0.869 0.000 0.742 239 E HN 0.271 nan 8.360 nan 0.000 0.466 240 F N -2.224 117.757 119.950 0.052 0.000 2.653 240 F HA 0.178 4.704 4.527 -0.002 0.000 0.288 240 F C 1.019 176.638 175.800 -0.302 0.000 1.121 240 F CA -0.366 57.557 58.000 -0.129 0.000 1.384 240 F CB 0.448 39.336 39.000 -0.187 0.000 1.115 240 F HN -0.094 nan 8.300 nan 0.000 0.599 241 F N 0.210 120.223 119.950 0.106 0.000 2.647 241 F HA 0.119 4.645 4.527 -0.002 0.000 0.300 241 F C 2.107 177.897 175.800 -0.017 0.000 1.106 241 F CA -0.242 57.778 58.000 0.032 0.000 1.313 241 F CB -0.230 38.800 39.000 0.051 0.000 1.007 241 F HN -0.099 nan 8.300 nan 0.000 0.536 242 S N -0.627 115.127 115.700 0.090 0.000 2.423 242 S HA -0.157 4.311 4.470 -0.002 0.000 0.231 242 S C 1.396 176.010 174.600 0.022 0.000 1.014 242 S CA 0.905 59.130 58.200 0.041 0.000 0.965 242 S CB -0.145 63.060 63.200 0.009 0.000 0.785 242 S HN 0.372 nan 8.310 nan 0.000 0.495 243 Q N 0.992 120.798 119.800 0.010 0.000 2.175 243 Q HA 0.336 4.675 4.340 -0.002 0.000 0.225 243 Q C -0.489 175.512 176.000 0.001 0.000 0.837 243 Q CA 0.078 55.882 55.803 0.000 0.000 1.032 243 Q CB 0.485 29.217 28.738 -0.011 0.000 1.137 243 Q HN 0.362 nan 8.270 nan 0.000 0.483 244 T N 1.948 116.512 114.554 0.017 0.000 2.829 244 T HA 0.293 4.642 4.350 -0.002 0.000 0.282 244 T C 0.320 175.002 174.700 -0.030 0.000 0.990 244 T CA -0.284 61.823 62.100 0.011 0.000 1.028 244 T CB 1.366 70.295 68.868 0.101 0.000 0.951 244 T HN 0.290 nan 8.240 nan 0.000 0.460 245 S N 2.851 118.522 115.700 -0.048 0.000 2.593 245 S HA 0.181 4.650 4.470 -0.002 0.000 0.269 245 S C 1.179 175.694 174.600 -0.141 0.000 1.334 245 S CA -0.612 57.555 58.200 -0.055 0.000 1.015 245 S CB 0.754 63.963 63.200 0.015 0.000 0.912 245 S HN 0.622 nan 8.310 nan 0.000 0.541 246 E N 0.826 120.964 120.200 -0.103 0.000 2.150 246 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 246 E C 1.879 178.412 176.600 -0.111 0.000 0.985 246 E CA 0.761 57.085 56.400 -0.127 0.000 0.814 246 E CB -0.474 29.187 29.700 -0.065 0.000 0.752 246 E HN 0.689 nan 8.360 nan 0.000 0.466 247 L N 0.566 121.763 121.223 -0.044 0.000 2.012 247 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 247 L C 2.558 179.322 176.870 -0.176 0.000 1.073 247 L CA 1.421 56.294 54.840 0.056 0.000 0.748 247 L CB -0.519 41.678 42.059 0.230 0.000 0.891 247 L HN 0.076 nan 8.230 nan 0.000 0.431 248 A N -0.213 122.219 122.820 -0.647 0.000 1.908 248 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 248 A C 2.293 179.485 177.584 -0.654 0.000 1.181 248 A CA 1.795 53.047 52.037 -1.308 0.000 0.627 248 A CB -0.394 17.965 19.000 -1.067 0.000 0.818 248 A HN 0.337 nan 8.150 nan 0.000 0.445 249 K N -0.920 119.177 120.400 -0.506 0.000 2.211 249 K HA -0.142 4.177 4.320 -0.002 0.000 0.203 249 K C 1.601 178.052 176.600 -0.249 0.000 1.050 249 K CA 1.376 57.293 56.287 -0.617 0.000 0.945 249 K CB -0.146 31.785 32.500 -0.948 0.000 0.732 249 K HN 0.604 nan 8.250 nan 0.000 0.451 250 D N 0.254 120.595 120.400 -0.099 0.000 2.137 250 D HA -0.129 4.509 4.640 -0.002 0.000 0.202 250 D C 1.626 177.975 176.300 0.081 0.000 0.970 250 D CA 0.591 54.639 54.000 0.081 0.000 0.837 250 D CB 0.020 40.950 40.800 0.218 0.000 0.981 250 D HN 0.105 nan 8.370 nan 0.000 0.475 251 F N 0.843 120.640 119.950 -0.254 0.000 2.069 251 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 251 F C 1.987 177.669 175.800 -0.196 0.000 1.113 251 F CA 1.545 59.230 58.000 -0.525 0.000 1.214 251 F CB -0.199 38.517 39.000 -0.472 0.000 0.978 251 F HN -0.018 nan 8.300 nan 0.000 0.474 252 I N 0.115 120.686 120.570 0.002 0.000 2.208 252 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 252 I C 2.631 178.760 176.117 0.019 0.000 1.097 252 I CA 1.600 62.915 61.300 0.025 0.000 1.363 252 I CB -0.530 37.620 38.000 0.250 0.000 1.051 252 I HN 0.127 nan 8.210 nan 0.000 0.413 253 R N 1.089 121.680 120.500 0.152 0.000 2.148 253 R HA -0.114 4.225 4.340 -0.002 0.000 0.223 253 R C 1.964 178.326 176.300 0.102 0.000 1.088 253 R CA 1.084 57.321 56.100 0.230 0.000 0.985 253 R CB 0.097 30.566 30.300 0.281 0.000 0.880 253 R HN 0.300 nan 8.270 nan 0.000 0.451 254 K N -0.241 120.164 120.400 0.008 0.000 2.400 254 K HA 0.048 4.366 4.320 -0.002 0.000 0.194 254 K C 1.617 178.187 176.600 -0.051 0.000 1.033 254 K CA 0.384 56.671 56.287 -0.000 0.000 1.021 254 K CB 0.359 32.863 32.500 0.007 0.000 0.808 254 K HN 0.196 nan 8.250 nan 0.000 0.505 255 L N 0.325 121.461 121.223 -0.146 0.000 2.298 255 L HA 0.084 4.423 4.340 -0.002 0.000 0.209 255 L C 0.716 177.528 176.870 -0.096 0.000 1.084 255 L CA 0.262 55.015 54.840 -0.145 0.000 0.816 255 L CB 0.193 42.080 42.059 -0.287 0.000 0.967 255 L HN 0.048 nan 8.230 nan 0.000 0.460 256 L N 1.799 122.898 121.223 -0.206 0.000 2.422 256 L HA 0.268 4.606 4.340 -0.002 0.000 0.256 256 L C -1.018 175.922 176.870 0.116 0.000 1.202 256 L CA -0.228 54.358 54.840 -0.424 0.000 1.119 256 L CB 0.197 41.854 42.059 -0.670 0.000 1.383 256 L HN -0.101 nan 8.230 nan 0.000 0.411 257 V N 1.722 121.866 119.914 0.382 0.000 2.623 257 V HA 0.137 4.255 4.120 -0.002 0.000 0.304 257 V C 0.867 177.188 176.094 0.378 0.000 1.054 257 V CA -0.814 61.691 62.300 0.341 0.000 0.882 257 V CB 2.392 34.336 31.823 0.202 0.000 1.002 257 V HN 0.525 nan 8.190 nan 0.000 0.424 258 K N 2.702 123.252 120.400 0.248 0.000 2.026 258 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 258 K C 0.880 177.500 176.600 0.033 0.000 1.048 258 K CA 1.243 57.571 56.287 0.067 0.000 0.929 258 K CB 0.199 32.712 32.500 0.021 0.000 0.713 258 K HN 0.750 nan 8.250 nan 0.000 0.439 259 E N 1.022 121.258 120.200 0.060 0.000 2.328 259 E HA -0.049 4.300 4.350 -0.002 0.000 0.265 259 E C 0.634 177.267 176.600 0.055 0.000 1.057 259 E CA -0.020 56.403 56.400 0.040 0.000 0.916 259 E CB 1.032 30.757 29.700 0.042 0.000 0.993 259 E HN 0.403 nan 8.360 nan 0.000 0.446 260 T N 1.962 116.537 114.554 0.034 0.000 2.867 260 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 260 T C 1.785 176.518 174.700 0.055 0.000 1.057 260 T CA 0.822 62.951 62.100 0.049 0.000 1.136 260 T CB 0.019 68.905 68.868 0.030 0.000 0.874 260 T HN 0.440 nan 8.240 nan 0.000 0.466 261 R N 1.038 121.564 120.500 0.042 0.000 2.075 261 R HA 0.068 4.407 4.340 -0.002 0.000 0.232 261 R C 2.480 178.812 176.300 0.052 0.000 1.126 261 R CA 0.922 57.047 56.100 0.043 0.000 0.963 261 R CB -0.088 30.231 30.300 0.032 0.000 0.858 261 R HN 0.148 nan 8.270 nan 0.000 0.435 262 K N 0.776 121.210 120.400 0.057 0.000 2.459 262 K HA 0.002 4.321 4.320 -0.002 0.000 0.193 262 K C 0.311 176.956 176.600 0.076 0.000 1.030 262 K CA -0.032 56.292 56.287 0.063 0.000 1.026 262 K CB 0.122 32.659 32.500 0.061 0.000 0.809 262 K HN 0.102 nan 8.250 nan 0.000 0.504 263 R N 0.730 121.282 120.500 0.086 0.000 2.637 263 R HA 0.075 4.413 4.340 -0.002 0.000 0.269 263 R C -0.334 176.013 176.300 0.079 0.000 1.089 263 R CA -0.577 55.580 56.100 0.096 0.000 1.177 263 R CB 0.418 30.796 30.300 0.129 0.000 1.091 263 R HN -0.122 nan 8.270 nan 0.000 0.540 264 L N 1.707 122.965 121.223 0.058 0.000 2.456 264 L HA 0.085 4.423 4.340 -0.002 0.000 0.272 264 L C 0.527 177.441 176.870 0.073 0.000 1.189 264 L CA 0.817 55.687 54.840 0.050 0.000 0.846 264 L CB 1.120 43.172 42.059 -0.013 0.000 1.111 264 L HN 0.821 nan 8.230 nan 0.000 0.475 265 T N -0.126 114.480 114.554 0.087 0.000 2.912 265 T HA 0.287 4.635 4.350 -0.002 0.000 0.280 265 T C 1.204 175.970 174.700 0.109 0.000 0.989 265 T CA -0.649 61.517 62.100 0.110 0.000 0.995 265 T CB 0.806 69.735 68.868 0.102 0.000 1.077 265 T HN 0.407 nan 8.240 nan 0.000 0.531 266 I N 0.768 121.414 120.570 0.127 0.000 2.264 266 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 266 I C 2.392 178.564 176.117 0.091 0.000 1.111 266 I CA 1.585 62.931 61.300 0.077 0.000 1.382 266 I CB -0.783 37.211 38.000 -0.009 0.000 1.060 266 I HN 0.606 nan 8.210 nan 0.000 0.418 267 Q N 0.335 120.191 119.800 0.095 0.000 2.167 267 Q HA -0.195 4.143 4.340 -0.002 0.000 0.202 267 Q C 2.161 178.228 176.000 0.111 0.000 0.970 267 Q CA 1.600 57.459 55.803 0.092 0.000 0.855 267 Q CB -0.213 28.573 28.738 0.080 0.000 0.911 267 Q HN 0.656 nan 8.270 nan 0.000 0.438 268 E N -0.003 120.267 120.200 0.118 0.000 2.208 268 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 268 E C 1.790 178.511 176.600 0.201 0.000 0.988 268 E CA 0.662 57.145 56.400 0.139 0.000 0.828 268 E CB 0.062 29.834 29.700 0.120 0.000 0.763 268 E HN 0.283 nan 8.360 nan 0.000 0.478 269 A N 0.982 123.918 122.820 0.194 0.000 1.897 269 A HA -0.087 4.231 4.320 -0.002 0.000 0.215 269 A C 2.121 179.938 177.584 0.388 0.000 1.181 269 A CA 0.745 52.962 52.037 0.300 0.000 0.620 269 A CB -0.466 18.662 19.000 0.212 0.000 0.821 269 A HN 0.121 nan 8.150 nan 0.000 0.443 270 L N -0.961 120.404 121.223 0.237 0.000 2.083 270 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 270 L C 2.641 179.608 176.870 0.162 0.000 1.083 270 L CA 1.270 56.213 54.840 0.172 0.000 0.752 270 L CB -0.277 41.848 42.059 0.111 0.000 0.899 270 L HN 0.313 nan 8.230 nan 0.000 0.433 271 R N -1.895 118.709 120.500 0.173 0.000 2.275 271 R HA -0.001 4.338 4.340 -0.002 0.000 0.199 271 R C 0.782 177.187 176.300 0.176 0.000 0.989 271 R CA -0.157 56.026 56.100 0.139 0.000 1.016 271 R CB -0.215 30.151 30.300 0.109 0.000 0.918 271 R HN 0.282 nan 8.270 nan 0.000 0.473 272 H N 1.963 121.146 119.070 0.187 0.000 2.972 272 H HA -0.003 4.552 4.556 -0.002 0.000 0.343 272 H C -1.743 173.696 175.328 0.186 0.000 1.054 272 H CA -1.179 55.012 56.048 0.238 0.000 1.412 272 H CB 1.462 31.493 29.762 0.447 0.000 1.385 272 H HN -0.138 nan 8.280 nan 0.000 0.600 273 P HA -0.127 nan 4.420 nan 0.000 0.220 273 P C 1.359 178.740 177.300 0.134 0.000 1.148 273 P CA 0.870 63.941 63.100 -0.048 0.000 0.803 273 P CB -0.135 31.488 31.700 -0.128 0.000 0.782 274 W N 0.478 121.874 121.300 0.161 0.000 2.388 274 W HA -0.117 4.542 4.660 -0.002 0.000 0.294 274 W C 1.669 178.163 176.519 -0.041 0.000 1.212 274 W CA 1.212 58.607 57.345 0.085 0.000 1.271 274 W CB -0.532 28.985 29.460 0.096 0.000 1.126 274 W HN -0.212 nan 8.180 nan 0.000 0.535 275 I N -0.666 119.864 120.570 -0.067 0.000 2.400 275 I HA -0.038 4.131 4.170 -0.002 0.000 0.248 275 I C 0.532 176.566 176.117 -0.138 0.000 1.109 275 I CA 1.234 62.390 61.300 -0.240 0.000 1.425 275 I CB -1.603 36.349 38.000 -0.080 0.000 1.094 275 I HN -0.216 nan 8.210 nan 0.000 0.425 276 T N 3.193 117.729 114.554 -0.030 0.000 3.226 276 T HA 0.342 4.691 4.350 -0.002 0.000 0.378 276 T C -2.425 172.264 174.700 -0.018 0.000 1.380 276 T CA -1.071 61.013 62.100 -0.027 0.000 1.396 276 T CB 1.420 70.293 68.868 0.008 0.000 1.044 276 T HN -0.102 nan 8.240 nan 0.000 0.586 277 P HA 0.140 nan 4.420 nan 0.000 0.269 277 P C 0.498 177.788 177.300 -0.017 0.000 1.217 277 P CA -0.241 62.847 63.100 -0.020 0.000 0.783 277 P CB 0.823 32.507 31.700 -0.027 0.000 0.898 278 V N -1.244 118.663 119.914 -0.012 0.000 3.572 278 V HA 0.131 4.250 4.120 -0.002 0.000 0.260 278 V C 0.320 176.409 176.094 -0.008 0.000 1.324 278 V CA 0.648 62.942 62.300 -0.010 0.000 1.068 278 V CB -0.300 31.518 31.823 -0.009 0.000 0.837 278 V HN 0.584 nan 8.190 nan 0.000 0.450 279 D N -1.952 118.444 120.400 -0.007 0.000 2.533 279 D HA 0.259 4.897 4.640 -0.002 0.000 0.247 279 D C 0.390 176.686 176.300 -0.007 0.000 1.056 279 D CA -0.800 53.196 54.000 -0.006 0.000 1.054 279 D CB 0.311 41.109 40.800 -0.003 0.000 1.400 279 D HN -0.258 nan 8.370 nan 0.000 0.533 280 N N -0.620 118.076 118.700 -0.007 0.000 2.331 280 N HA -0.123 4.615 4.740 -0.002 0.000 0.180 280 N C 1.505 177.013 175.510 -0.004 0.000 1.019 280 N CA 1.131 54.176 53.050 -0.008 0.000 0.881 280 N CB -0.185 38.297 38.487 -0.008 0.000 0.972 280 N HN 0.647 nan 8.380 nan 0.000 0.435 281 Q N 0.816 120.616 119.800 -0.000 0.000 2.245 281 Q HA 0.023 4.362 4.340 -0.002 0.000 0.201 281 Q C 1.604 177.611 176.000 0.011 0.000 0.955 281 Q CA 1.252 57.058 55.803 0.004 0.000 0.870 281 Q CB -0.262 28.478 28.738 0.004 0.000 0.945 281 Q HN 0.302 nan 8.270 nan 0.000 0.461 282 Q N -0.110 119.697 119.800 0.012 0.000 2.123 282 Q HA 0.058 4.397 4.340 -0.002 0.000 0.199 282 Q C 2.076 178.090 176.000 0.024 0.000 0.966 282 Q CA 1.195 57.014 55.803 0.026 0.000 0.845 282 Q CB -0.165 28.587 28.738 0.023 0.000 0.907 282 Q HN 0.591 nan 8.270 nan 0.000 0.439 283 A N 0.512 123.333 122.820 0.002 0.000 1.930 283 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 283 A C 1.976 179.555 177.584 -0.008 0.000 1.175 283 A CA 1.226 53.254 52.037 -0.015 0.000 0.627 283 A CB -0.333 18.652 19.000 -0.025 0.000 0.815 283 A HN 0.276 nan 8.150 nan 0.000 0.443 284 M N -1.109 118.491 119.600 0.000 0.000 2.193 284 M HA -0.067 4.412 4.480 -0.002 0.000 0.265 284 M C 2.040 178.348 176.300 0.013 0.000 1.071 284 M CA 0.947 56.248 55.300 0.002 0.000 1.140 284 M CB -0.207 32.394 32.600 0.000 0.000 1.369 284 M HN 0.214 nan 8.290 nan 0.000 0.423 285 V N 0.319 120.248 119.914 0.025 0.000 2.392 285 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 285 V C 2.340 178.471 176.094 0.063 0.000 1.059 285 V CA 1.876 64.200 62.300 0.040 0.000 1.051 285 V CB -0.755 31.098 31.823 0.049 0.000 0.658 285 V HN 0.457 nan 8.190 nan 0.000 0.455 286 R N -0.532 120.009 120.500 0.069 0.000 2.115 286 R HA -0.066 4.273 4.340 -0.002 0.000 0.226 286 R C 2.505 178.829 176.300 0.040 0.000 1.100 286 R CA 1.045 57.200 56.100 0.090 0.000 0.980 286 R CB -0.106 30.215 30.300 0.035 0.000 0.875 286 R HN 0.375 nan 8.270 nan 0.000 0.445 287 R N 0.220 120.727 120.500 0.010 0.000 2.093 287 R HA -0.056 4.283 4.340 -0.002 0.000 0.224 287 R C 1.325 177.628 176.300 0.005 0.000 1.101 287 R CA 1.372 57.469 56.100 -0.005 0.000 0.979 287 R CB 0.185 30.476 30.300 -0.015 0.000 0.877 287 R HN 0.287 nan 8.270 nan 0.000 0.441 288 E N -0.395 119.813 120.200 0.013 0.000 2.442 288 E HA 0.053 4.402 4.350 -0.002 0.000 0.195 288 E C -0.097 176.513 176.600 0.017 0.000 1.030 288 E CA -0.033 56.373 56.400 0.010 0.000 0.869 288 E CB 0.584 30.290 29.700 0.009 0.000 0.857 288 E HN 0.062 nan 8.360 nan 0.000 0.505 289 S N 0.581 116.301 115.700 0.034 0.000 2.601 289 S HA 0.332 4.801 4.470 -0.002 0.000 0.271 289 S C -0.245 174.375 174.600 0.034 0.000 1.305 289 S CA -0.578 57.645 58.200 0.039 0.000 1.022 289 S CB 1.694 64.936 63.200 0.070 0.000 0.940 289 S HN -0.092 nan 8.310 nan 0.000 0.525 290 V N 2.335 122.258 119.914 0.015 0.000 2.686 290 V HA 0.334 4.453 4.120 -0.002 0.000 0.306 290 V C -0.217 175.860 176.094 -0.028 0.000 1.065 290 V CA -0.970 61.326 62.300 -0.007 0.000 0.894 290 V CB 1.781 33.593 31.823 -0.018 0.000 1.004 290 V HN 0.655 nan 8.190 nan 0.000 0.424 291 V N 3.099 122.985 119.914 -0.047 0.000 2.673 291 V HA 0.039 4.158 4.120 -0.002 0.000 0.303 291 V C 1.013 177.040 176.094 -0.113 0.000 1.046 291 V CA 0.040 62.277 62.300 -0.105 0.000 1.126 291 V CB 0.733 32.457 31.823 -0.165 0.000 0.934 291 V HN 0.927 nan 8.190 nan 0.000 0.487 292 N N 4.677 123.303 118.700 -0.123 0.000 2.971 292 N HA 0.128 4.867 4.740 -0.002 0.000 0.294 292 N C 0.899 176.389 175.510 -0.034 0.000 1.210 292 N CA 0.175 53.181 53.050 -0.073 0.000 1.157 292 N CB -0.021 38.414 38.487 -0.086 0.000 1.450 292 N HN 0.689 nan 8.380 nan 0.000 0.527 293 L N 0.007 121.199 121.223 -0.051 0.000 2.275 293 L HA -0.084 4.255 4.340 -0.002 0.000 0.215 293 L C 2.280 179.187 176.870 0.062 0.000 1.119 293 L CA 0.720 55.556 54.840 -0.008 0.000 0.790 293 L CB -0.148 41.871 42.059 -0.066 0.000 0.919 293 L HN 0.467 nan 8.230 nan 0.000 0.443 294 E N 1.063 121.284 120.200 0.035 0.000 2.023 294 E HA -0.285 4.064 4.350 -0.002 0.000 0.196 294 E C 1.756 178.391 176.600 0.059 0.000 1.003 294 E CA 1.927 58.353 56.400 0.044 0.000 0.809 294 E CB -0.027 29.696 29.700 0.038 0.000 0.755 294 E HN 0.430 nan 8.360 nan 0.000 0.449 295 N N -0.572 118.166 118.700 0.064 0.000 2.354 295 N HA -0.113 4.626 4.740 -0.002 0.000 0.179 295 N C 1.647 177.160 175.510 0.004 0.000 1.021 295 N CA 0.596 53.662 53.050 0.027 0.000 0.887 295 N CB -0.283 38.209 38.487 0.010 0.000 0.974 295 N HN 0.116 nan 8.380 nan 0.000 0.437 296 F N 1.051 120.938 119.950 -0.105 0.000 2.113 296 F HA 0.075 4.601 4.527 -0.002 0.000 0.297 296 F C 2.248 178.026 175.800 -0.036 0.000 1.103 296 F CA 1.161 59.094 58.000 -0.113 0.000 1.248 296 F CB -0.100 38.791 39.000 -0.182 0.000 0.999 296 F HN -0.051 nan 8.300 nan 0.000 0.475 297 R N 0.397 120.965 120.500 0.113 0.000 2.081 297 R HA -0.204 4.135 4.340 -0.002 0.000 0.235 297 R C 2.350 178.654 176.300 0.007 0.000 1.131 297 R CA 1.744 57.879 56.100 0.057 0.000 0.960 297 R CB -0.423 29.928 30.300 0.085 0.000 0.856 297 R HN 0.267 nan 8.270 nan 0.000 0.436 298 K N 0.376 120.774 120.400 -0.004 0.000 2.063 298 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 298 K C 2.073 178.646 176.600 -0.046 0.000 1.048 298 K CA 1.562 57.841 56.287 -0.013 0.000 0.928 298 K CB 0.175 32.673 32.500 -0.003 0.000 0.713 298 K HN 0.056 nan 8.250 nan 0.000 0.442 299 Q N -0.836 118.907 119.800 -0.095 0.000 2.123 299 Q HA -0.135 4.204 4.340 -0.002 0.000 0.196 299 Q C 1.926 177.863 176.000 -0.105 0.000 0.958 299 Q CA 1.213 56.952 55.803 -0.108 0.000 0.841 299 Q CB -0.476 28.179 28.738 -0.138 0.000 0.915 299 Q HN 0.457 nan 8.270 nan 0.000 0.455 300 Y N 1.370 121.493 120.300 -0.295 0.000 2.333 300 Y HA -0.180 4.369 4.550 -0.002 0.000 0.290 300 Y C 2.105 177.937 175.900 -0.114 0.000 1.144 300 Y CA 0.708 58.656 58.100 -0.254 0.000 1.228 300 Y CB 0.043 38.253 38.460 -0.418 0.000 0.985 300 Y HN -0.158 nan 8.280 nan 0.000 0.542 301 V N 0.388 120.282 119.914 -0.034 0.000 2.261 301 V HA -0.340 3.778 4.120 -0.002 0.000 0.246 301 V C 2.368 178.391 176.094 -0.118 0.000 1.047 301 V CA 2.347 64.612 62.300 -0.057 0.000 1.015 301 V CB -0.534 31.288 31.823 -0.001 0.000 0.642 301 V HN 0.321 nan 8.190 nan 0.000 0.446 302 R N -0.139 120.303 120.500 -0.097 0.000 2.139 302 R HA -0.109 4.230 4.340 -0.002 0.000 0.243 302 R C 1.116 177.347 176.300 -0.116 0.000 1.145 302 R CA 0.907 56.956 56.100 -0.086 0.000 0.976 302 R CB -0.255 30.009 30.300 -0.061 0.000 0.866 302 R HN 0.488 nan 8.270 nan 0.000 0.449 303 R N 1.183 121.572 120.500 -0.185 0.000 2.609 303 R HA 0.111 4.450 4.340 -0.002 0.000 0.271 303 R C 0.584 176.723 176.300 -0.268 0.000 1.403 303 R CA 0.214 56.184 56.100 -0.216 0.000 1.138 303 R CB 0.293 30.437 30.300 -0.259 0.000 1.142 303 R HN 0.171 nan 8.270 nan 0.000 0.559 304 R N 0.647 121.052 120.500 -0.159 0.000 2.890 304 R HA 0.463 4.802 4.340 -0.002 0.000 0.101 304 R C -0.172 176.085 176.300 -0.071 0.000 1.054 304 R CA 0.240 56.263 56.100 -0.127 0.000 0.858 304 R CB 0.391 30.627 30.300 -0.106 0.000 0.757 304 R HN 0.489 nan 8.270 nan 0.000 0.370 305 S N 0.000 115.671 115.700 -0.049 0.000 2.498 305 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 305 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 305 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517