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 2a2a_1_C 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 KQETLANITS VSYDFDEEFF SHTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRR 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 0.000 176.584 176.600 -0.027 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 3 P HA 0.200 nan 4.420 nan 0.000 0.271 3 P C -0.228 177.100 177.300 0.046 0.000 1.218 3 P CA 0.292 63.325 63.100 -0.112 0.000 0.780 3 P CB 0.036 31.672 31.700 -0.106 0.000 0.901 4 F N 0.928 120.800 119.950 -0.130 0.000 2.506 4 F HA 0.093 4.619 4.527 -0.002 0.000 0.351 4 F C 1.496 177.169 175.800 -0.212 0.000 1.136 4 F CA -0.747 57.152 58.000 -0.167 0.000 1.298 4 F CB 0.505 39.438 39.000 -0.112 0.000 1.145 4 F HN 0.061 nan 8.300 nan 0.000 0.593 5 K N 2.373 122.670 120.400 -0.172 0.000 2.368 5 K HA 0.046 4.366 4.320 -0.002 0.000 0.282 5 K C 0.225 176.753 176.600 -0.119 0.000 1.035 5 K CA -0.083 56.002 56.287 -0.337 0.000 0.973 5 K CB 0.917 32.850 32.500 -0.945 0.000 0.957 5 K HN 0.674 nan 8.250 nan 0.000 0.474 6 Q N 1.568 121.342 119.800 -0.043 0.000 2.360 6 Q HA -0.027 4.312 4.340 -0.002 0.000 0.202 6 Q C -0.290 175.778 176.000 0.113 0.000 0.915 6 Q CA 0.193 56.025 55.803 0.050 0.000 0.943 6 Q CB 0.534 29.290 28.738 0.030 0.000 1.064 6 Q HN 0.455 nan 8.270 nan 0.000 0.511 7 Q N 1.103 120.985 119.800 0.136 0.000 2.417 7 Q HA 0.132 4.471 4.340 -0.002 0.000 0.241 7 Q C -0.571 175.656 176.000 0.378 0.000 1.008 7 Q CA 0.186 56.150 55.803 0.268 0.000 0.901 7 Q CB 0.534 29.455 28.738 0.306 0.000 1.259 7 Q HN -0.067 nan 8.270 nan 0.000 0.489 8 K N 0.690 121.295 120.400 0.342 0.000 2.412 8 K HA -0.020 4.299 4.320 -0.002 0.000 0.284 8 K C 0.745 177.504 176.600 0.265 0.000 1.046 8 K CA -0.154 56.288 56.287 0.258 0.000 0.999 8 K CB 0.653 33.260 32.500 0.178 0.000 0.941 8 K HN 0.412 nan 8.250 nan 0.000 0.474 9 V N 3.901 123.857 119.914 0.070 0.000 2.407 9 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 9 V C 2.246 178.391 176.094 0.085 0.000 1.055 9 V CA 2.147 64.321 62.300 -0.211 0.000 1.049 9 V CB -0.380 31.163 31.823 -0.467 0.000 0.662 9 V HN 0.893 nan 8.190 nan 0.000 0.455 10 E N -0.895 119.371 120.200 0.111 0.000 2.338 10 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 10 E C 1.444 178.084 176.600 0.066 0.000 1.007 10 E CA 1.455 57.923 56.400 0.113 0.000 0.849 10 E CB -0.579 29.172 29.700 0.086 0.000 0.774 10 E HN 0.594 nan 8.360 nan 0.000 0.506 11 D N -0.171 120.263 120.400 0.056 0.000 2.269 11 D HA -0.035 4.604 4.640 -0.002 0.000 0.208 11 D C 0.899 176.914 176.300 -0.474 0.000 0.963 11 D CA 0.755 54.648 54.000 -0.179 0.000 0.864 11 D CB -0.165 40.508 40.800 -0.212 0.000 0.936 11 D HN 0.288 nan 8.370 nan 0.000 0.505 12 F N -1.695 118.277 119.950 0.038 0.000 2.724 12 F HA 0.222 4.748 4.527 -0.002 0.000 0.306 12 F C -0.054 175.573 175.800 -0.288 0.000 1.100 12 F CA -0.200 57.764 58.000 -0.060 0.000 1.255 12 F CB 0.540 39.562 39.000 0.035 0.000 1.072 12 F HN -0.224 nan 8.300 nan 0.000 0.589 13 Y N 0.141 120.487 120.300 0.075 0.000 2.457 13 Y HA 0.321 4.870 4.550 -0.002 0.000 0.343 13 Y C -0.473 175.452 175.900 0.042 0.000 0.994 13 Y CA -1.740 56.396 58.100 0.059 0.000 1.031 13 Y CB 1.071 39.545 38.460 0.022 0.000 1.246 13 Y HN -0.229 nan 8.280 nan 0.000 0.449 14 D N 3.782 124.291 120.400 0.182 0.000 2.343 14 D HA 0.213 4.852 4.640 -0.002 0.000 0.255 14 D C -0.385 176.020 176.300 0.175 0.000 1.187 14 D CA 0.243 54.325 54.000 0.137 0.000 0.875 14 D CB 1.120 41.973 40.800 0.088 0.000 1.136 14 D HN 0.217 nan 8.370 nan 0.000 0.469 15 I N 2.038 122.693 120.570 0.142 0.000 2.359 15 I HA 0.405 4.574 4.170 -0.002 0.000 0.294 15 I C 1.137 177.310 176.117 0.094 0.000 0.987 15 I CA -0.501 60.882 61.300 0.139 0.000 1.225 15 I CB 0.989 39.073 38.000 0.141 0.000 1.366 15 I HN 0.359 nan 8.210 nan 0.000 0.466 16 G N 5.258 114.113 108.800 0.091 0.000 3.302 16 G HA2 0.354 4.313 3.960 -0.002 0.000 0.170 16 G HA3 0.354 4.313 3.960 -0.002 0.000 0.170 16 G C -0.725 174.206 174.900 0.052 0.000 1.119 16 G CA -0.531 44.607 45.100 0.063 0.000 0.826 16 G HN 0.582 nan 8.290 nan 0.000 0.646 17 E N 0.987 121.215 120.200 0.046 0.000 2.652 17 E HA 0.036 4.385 4.350 -0.002 0.000 0.255 17 E C -0.218 176.409 176.600 0.045 0.000 0.952 17 E CA 0.241 56.664 56.400 0.038 0.000 0.947 17 E CB 0.920 30.642 29.700 0.037 0.000 0.912 17 E HN 0.437 nan 8.360 nan 0.000 0.489 18 E N 2.727 122.947 120.200 0.033 0.000 2.324 18 E HA -0.028 4.321 4.350 -0.002 0.000 0.271 18 E C -0.031 176.594 176.600 0.042 0.000 1.028 18 E CA -0.415 56.007 56.400 0.036 0.000 0.890 18 E CB 0.557 30.267 29.700 0.016 0.000 1.004 18 E HN 0.453 nan 8.360 nan 0.000 0.431 19 L N 3.589 124.845 121.223 0.054 0.000 2.590 19 L HA 0.378 4.717 4.340 -0.002 0.000 0.227 19 L C 0.646 177.544 176.870 0.048 0.000 1.099 19 L CA 0.807 55.678 54.840 0.053 0.000 0.872 19 L CB 0.448 42.544 42.059 0.062 0.000 1.088 19 L HN 0.670 nan 8.230 nan 0.000 0.479 20 G N -1.590 107.238 108.800 0.047 0.000 2.384 20 G HA2 0.376 4.335 3.960 -0.002 0.000 0.300 20 G HA3 0.376 4.335 3.960 -0.002 0.000 0.300 20 G C -1.033 173.891 174.900 0.041 0.000 1.582 20 G CA 0.014 45.138 45.100 0.041 0.000 0.875 20 G HN -0.051 nan 8.290 nan 0.000 0.628 21 S N 0.360 116.076 115.700 0.026 0.000 2.407 21 S HA 0.605 5.074 4.470 -0.002 0.000 0.166 21 S C 1.134 175.735 174.600 0.002 0.000 1.445 21 S CA 0.578 58.788 58.200 0.018 0.000 1.260 21 S CB 0.491 63.694 63.200 0.004 0.000 1.401 21 S HN 1.832 nan 8.310 nan 0.000 0.379 22 G N 2.310 111.118 108.800 0.014 0.000 2.060 22 G HA2 0.042 4.001 3.960 -0.002 0.000 0.260 22 G HA3 0.042 4.001 3.960 -0.002 0.000 0.260 22 G C 0.791 175.655 174.900 -0.060 0.000 1.494 22 G CA 0.851 45.948 45.100 -0.005 0.000 1.033 22 G HN 0.500 nan 8.290 nan 0.000 0.429 23 Q N -0.538 119.214 119.800 -0.079 0.000 1.865 23 Q HA 0.172 4.511 4.340 -0.002 0.000 0.268 23 Q C 1.823 177.573 176.000 -0.416 0.000 0.961 23 Q CA 0.876 56.522 55.803 -0.262 0.000 0.870 23 Q CB -0.724 27.894 28.738 -0.200 0.000 0.929 23 Q HN 0.498 nan 8.270 nan 0.000 0.450 24 F N 0.681 120.656 119.950 0.041 0.000 2.898 24 F HA 0.552 5.078 4.527 -0.002 0.000 0.290 24 F C 0.134 175.967 175.800 0.055 0.000 1.195 24 F CA -0.468 57.558 58.000 0.042 0.000 1.387 24 F CB 0.159 39.183 39.000 0.040 0.000 0.976 24 F HN -0.039 nan 8.300 nan 0.000 0.510 25 A N 0.748 123.653 122.820 0.141 0.000 2.414 25 A HA 0.840 5.159 4.320 -0.002 0.000 0.306 25 A C -0.869 176.779 177.584 0.108 0.000 1.054 25 A CA -0.532 51.588 52.037 0.138 0.000 0.724 25 A CB 1.387 20.458 19.000 0.118 0.000 1.267 25 A HN 0.245 nan 8.150 nan 0.000 0.418 26 I N 2.199 122.859 120.570 0.150 0.000 2.465 26 I HA 0.422 4.591 4.170 -0.002 0.000 0.291 26 I C -0.866 175.383 176.117 0.219 0.000 1.014 26 I CA -0.947 60.430 61.300 0.129 0.000 1.093 26 I CB 2.145 40.176 38.000 0.053 0.000 1.267 26 I HN 0.352 nan 8.210 nan 0.000 0.431 27 V N 6.423 126.429 119.914 0.154 0.000 2.435 27 V HA 0.475 4.594 4.120 -0.002 0.000 0.290 27 V C -0.147 176.039 176.094 0.152 0.000 1.030 27 V CA -0.695 61.703 62.300 0.163 0.000 0.881 27 V CB 1.724 33.608 31.823 0.102 0.000 0.983 27 V HN 0.656 nan 8.190 nan 0.000 0.445 28 K N 2.916 123.433 120.400 0.195 0.000 2.422 28 K HA 0.521 4.840 4.320 -0.002 0.000 0.251 28 K C -0.867 175.815 176.600 0.136 0.000 0.933 28 K CA -1.022 55.361 56.287 0.161 0.000 0.798 28 K CB 2.850 35.474 32.500 0.207 0.000 1.238 28 K HN 0.507 nan 8.250 nan 0.000 0.428 29 K N 1.331 121.795 120.400 0.106 0.000 2.436 29 K HA 0.140 4.459 4.320 -0.002 0.000 0.275 29 K C -0.048 176.629 176.600 0.128 0.000 0.999 29 K CA -0.062 56.286 56.287 0.103 0.000 0.980 29 K CB 0.234 32.781 32.500 0.078 0.000 0.919 29 K HN 0.744 nan 8.250 nan 0.000 0.484 30 C N 0.691 120.085 119.300 0.157 0.000 3.291 30 C HA 0.719 5.178 4.460 -0.002 0.000 0.316 30 C C -1.204 173.959 174.990 0.289 0.000 1.391 30 C CA -1.244 57.907 59.018 0.221 0.000 1.394 30 C CB 1.742 29.608 27.740 0.211 0.000 1.744 30 C HN 0.990 nan 8.230 nan 0.000 0.461 31 R N 0.890 121.588 120.500 0.331 0.000 2.538 31 R HA 0.462 4.801 4.340 -0.002 0.000 0.292 31 R C -0.896 175.536 176.300 0.221 0.000 1.008 31 R CA -0.076 56.185 56.100 0.267 0.000 0.896 31 R CB 1.608 31.984 30.300 0.126 0.000 1.187 31 R HN 0.977 nan 8.270 nan 0.000 0.440 32 E N 3.227 123.517 120.200 0.149 0.000 2.299 32 E HA 0.010 4.359 4.350 -0.002 0.000 0.272 32 E C 0.236 176.756 176.600 -0.133 0.000 1.043 32 E CA 0.087 56.300 56.400 -0.312 0.000 0.895 32 E CB 0.934 30.535 29.700 -0.164 0.000 1.011 32 E HN 0.489 nan 8.360 nan 0.000 0.432 33 K N 1.724 122.021 120.400 -0.172 0.000 2.103 33 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 33 K C 2.012 178.589 176.600 -0.037 0.000 1.048 33 K CA 1.697 57.940 56.287 -0.074 0.000 0.930 33 K CB -0.021 32.423 32.500 -0.092 0.000 0.716 33 K HN 0.532 nan 8.250 nan 0.000 0.444 34 S N 0.071 115.757 115.700 -0.022 0.000 2.428 34 S HA -0.102 4.367 4.470 -0.002 0.000 0.230 34 S C 1.966 176.582 174.600 0.026 0.000 1.014 34 S CA 1.442 59.652 58.200 0.017 0.000 0.957 34 S CB -0.312 62.923 63.200 0.059 0.000 0.784 34 S HN 0.419 nan 8.310 nan 0.000 0.499 35 T N -4.032 110.541 114.554 0.031 0.000 2.959 35 T HA 0.526 4.875 4.350 -0.002 0.000 0.254 35 T C 1.665 176.381 174.700 0.027 0.000 1.003 35 T CA 0.671 62.796 62.100 0.042 0.000 0.950 35 T CB -0.088 68.826 68.868 0.076 0.000 1.090 35 T HN 1.092 nan 8.240 nan 0.000 0.503 36 G N 1.812 110.625 108.800 0.022 0.000 2.196 36 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.268 36 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.268 36 G C 0.008 174.912 174.900 0.007 0.000 0.975 36 G CA 0.515 45.624 45.100 0.014 0.000 0.648 36 G HN 0.660 nan 8.290 nan 0.000 0.538 37 L N 0.505 121.738 121.223 0.017 0.000 2.371 37 L HA 0.462 4.801 4.340 -0.002 0.000 0.272 37 L C 0.767 177.561 176.870 -0.127 0.000 1.124 37 L CA -0.465 54.322 54.840 -0.087 0.000 0.816 37 L CB 0.737 42.717 42.059 -0.132 0.000 1.129 37 L HN 0.208 nan 8.230 nan 0.000 0.448 38 E N 1.696 121.720 120.200 -0.293 0.000 2.248 38 E HA 0.512 4.861 4.350 -0.002 0.000 0.272 38 E C -1.537 174.762 176.600 -0.501 0.000 1.008 38 E CA -0.450 55.835 56.400 -0.192 0.000 0.856 38 E CB 1.631 31.270 29.700 -0.102 0.000 1.120 38 E HN 0.308 nan 8.360 nan 0.000 0.397 39 Y N -0.688 119.660 120.300 0.079 0.000 2.728 39 Y HA 0.538 5.087 4.550 -0.001 0.000 0.330 39 Y C -0.576 175.351 175.900 0.046 0.000 1.234 39 Y CA -1.128 57.009 58.100 0.061 0.000 1.070 39 Y CB 1.497 40.019 38.460 0.104 0.000 1.300 39 Y HN 0.550 nan 8.280 nan 0.000 0.467 40 A N 0.654 123.594 122.820 0.201 0.000 2.317 40 A HA 0.841 5.160 4.320 -0.002 0.000 0.327 40 A C -1.035 176.570 177.584 0.035 0.000 1.178 40 A CA -0.390 51.713 52.037 0.109 0.000 0.817 40 A CB 0.343 19.396 19.000 0.088 0.000 1.189 40 A HN 0.856 nan 8.150 nan 0.000 0.489 41 A N 2.502 125.312 122.820 -0.017 0.000 2.256 41 A HA 0.582 4.901 4.320 -0.002 0.000 0.317 41 A C -0.034 177.460 177.584 -0.150 0.000 1.318 41 A CA -0.543 51.369 52.037 -0.209 0.000 0.894 41 A CB 0.233 19.039 19.000 -0.324 0.000 1.165 41 A HN 0.758 nan 8.150 nan 0.000 0.525 42 K N 3.411 123.688 120.400 -0.204 0.000 2.268 42 K HA 0.467 4.786 4.320 -0.002 0.000 0.276 42 K C -1.612 174.880 176.600 -0.180 0.000 1.080 42 K CA -0.274 55.968 56.287 -0.075 0.000 0.910 42 K CB 0.191 32.670 32.500 -0.035 0.000 1.163 42 K HN 0.504 nan 8.250 nan 0.000 0.465 43 F N 5.763 125.706 119.950 -0.011 0.000 2.404 43 F HA 0.351 4.877 4.527 -0.002 0.000 0.358 43 F C 0.228 176.042 175.800 0.024 0.000 1.120 43 F CA -0.617 57.381 58.000 -0.003 0.000 1.144 43 F CB 0.645 39.646 39.000 0.001 0.000 1.133 43 F HN 0.249 nan 8.300 nan 0.000 0.495 44 I N 3.738 124.398 120.570 0.150 0.000 2.355 44 I HA 0.239 4.408 4.170 -0.002 0.000 0.288 44 I C -0.157 176.039 176.117 0.131 0.000 0.999 44 I CA -1.167 60.211 61.300 0.130 0.000 1.163 44 I CB 1.521 39.564 38.000 0.072 0.000 1.316 44 I HN 0.345 nan 8.210 nan 0.000 0.454 45 K N 7.005 127.497 120.400 0.153 0.000 2.383 45 K HA 0.169 4.488 4.320 -0.002 0.000 0.286 45 K C -0.333 176.293 176.600 0.044 0.000 1.051 45 K CA -0.042 56.311 56.287 0.110 0.000 0.974 45 K CB 0.407 32.987 32.500 0.134 0.000 0.968 45 K HN 0.343 nan 8.250 nan 0.000 0.475 46 K N 3.543 123.964 120.400 0.035 0.000 2.401 46 K HA 0.046 4.365 4.320 -0.002 0.000 0.278 46 K C 0.123 176.698 176.600 -0.041 0.000 1.018 46 K CA -0.211 56.080 56.287 0.007 0.000 0.981 46 K CB 0.698 33.216 32.500 0.031 0.000 0.933 46 K HN 0.513 nan 8.250 nan 0.000 0.477 47 R N 2.321 122.777 120.500 -0.073 0.000 2.389 47 R HA -0.038 4.301 4.340 -0.002 0.000 0.295 47 R C 0.848 177.113 176.300 -0.058 0.000 1.075 47 R CA 0.247 56.283 56.100 -0.106 0.000 1.005 47 R CB 0.562 30.791 30.300 -0.118 0.000 0.987 47 R HN 0.644 nan 8.270 nan 0.000 0.452 48 Q N 1.196 120.963 119.800 -0.055 0.000 2.172 48 Q HA 0.039 4.378 4.340 -0.002 0.000 0.200 48 Q C 0.235 176.218 176.000 -0.027 0.000 0.964 48 Q CA 0.704 56.489 55.803 -0.030 0.000 0.855 48 Q CB 0.339 29.063 28.738 -0.023 0.000 0.918 48 Q HN 0.551 nan 8.270 nan 0.000 0.444 49 S N -2.690 112.988 115.700 -0.036 0.000 2.663 49 S HA 0.120 4.589 4.470 -0.002 0.000 0.264 49 S C -0.117 174.463 174.600 -0.033 0.000 1.112 49 S CA -0.669 57.514 58.200 -0.029 0.000 0.823 49 S CB 0.547 63.736 63.200 -0.018 0.000 1.111 49 S HN 0.385 nan 8.310 nan 0.000 0.476 50 R N 1.016 121.503 120.500 -0.022 0.000 2.312 50 R HA -0.281 4.058 4.340 -0.002 0.000 0.233 50 R C 1.466 177.754 176.300 -0.020 0.000 1.097 50 R CA 2.326 58.415 56.100 -0.017 0.000 0.864 50 R CB -1.451 28.843 30.300 -0.009 0.000 0.987 50 R HN 0.631 nan 8.270 nan 0.000 0.405 51 A N 1.226 124.035 122.820 -0.018 0.000 2.379 51 A HA 0.232 4.551 4.320 -0.002 0.000 0.236 51 A C 0.211 177.783 177.584 -0.021 0.000 1.272 51 A CA -0.327 51.701 52.037 -0.015 0.000 0.886 51 A CB 0.274 19.269 19.000 -0.008 0.000 0.962 51 A HN 0.359 nan 8.150 nan 0.000 0.504 52 S N 0.494 116.173 115.700 -0.036 0.000 2.563 52 S HA -0.003 4.466 4.470 -0.002 0.000 0.294 52 S C 1.499 176.065 174.600 -0.057 0.000 1.279 52 S CA -0.204 57.965 58.200 -0.051 0.000 1.069 52 S CB 0.603 63.755 63.200 -0.081 0.000 0.828 52 S HN 0.631 nan 8.310 nan 0.000 0.497 53 R N 2.660 123.143 120.500 -0.028 0.000 2.092 53 R HA 0.021 4.360 4.340 -0.002 0.000 0.231 53 R C 0.166 176.461 176.300 -0.008 0.000 1.119 53 R CA 1.074 57.181 56.100 0.012 0.000 0.970 53 R CB 0.169 30.494 30.300 0.042 0.000 0.864 53 R HN 0.552 nan 8.270 nan 0.000 0.440 54 R N -1.021 119.425 120.500 -0.090 0.000 2.711 54 R HA 0.463 4.802 4.340 -0.002 0.000 0.284 54 R C -0.658 175.348 176.300 -0.490 0.000 0.968 54 R CA 0.018 55.994 56.100 -0.207 0.000 0.924 54 R CB 2.129 32.458 30.300 0.048 0.000 1.162 54 R HN 0.359 nan 8.270 nan 0.000 0.465 55 G N 0.234 108.421 108.800 -1.022 0.000 2.612 55 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.686 55 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.686 55 G C -1.361 173.117 174.900 -0.704 0.000 1.274 55 G CA -1.023 43.699 45.100 -0.630 0.000 0.849 55 G HN 0.403 nan 8.290 nan 0.000 0.595 56 V N 0.812 120.555 119.914 -0.285 0.000 2.581 56 V HA 0.739 4.858 4.120 -0.002 0.000 0.303 56 V C 1.211 177.266 176.094 -0.066 0.000 1.041 56 V CA 0.042 62.267 62.300 -0.125 0.000 0.907 56 V CB 1.617 33.458 31.823 0.029 0.000 0.994 56 V HN 1.841 nan 8.190 nan 0.000 0.442 57 S N 3.644 119.322 115.700 -0.036 0.000 2.568 57 S HA 0.123 4.592 4.470 -0.002 0.000 0.282 57 S C 1.070 175.679 174.600 0.015 0.000 1.338 57 S CA -0.053 58.140 58.200 -0.011 0.000 1.045 57 S CB 0.816 64.019 63.200 0.004 0.000 0.873 57 S HN 0.707 nan 8.310 nan 0.000 0.516 58 R N 1.362 121.871 120.500 0.016 0.000 2.103 58 R HA -0.145 4.194 4.340 -0.002 0.000 0.242 58 R C 2.264 178.585 176.300 0.035 0.000 1.142 58 R CA 2.121 58.240 56.100 0.031 0.000 0.960 58 R CB -0.807 29.501 30.300 0.013 0.000 0.858 58 R HN 0.903 nan 8.270 nan 0.000 0.439 59 E N 0.926 121.140 120.200 0.024 0.000 2.038 59 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 59 E C 1.536 178.154 176.600 0.031 0.000 1.000 59 E CA 1.975 58.388 56.400 0.023 0.000 0.803 59 E CB -0.082 29.635 29.700 0.028 0.000 0.750 59 E HN 0.581 nan 8.360 nan 0.000 0.448 60 E N 0.174 120.399 120.200 0.041 0.000 2.072 60 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 60 E C 2.407 179.037 176.600 0.050 0.000 0.985 60 E CA 1.033 57.462 56.400 0.048 0.000 0.801 60 E CB -0.117 29.618 29.700 0.058 0.000 0.750 60 E HN 0.329 nan 8.360 nan 0.000 0.452 61 I N 1.416 122.022 120.570 0.061 0.000 2.163 61 I HA -0.290 3.880 4.170 -0.002 0.000 0.243 61 I C 2.263 178.439 176.117 0.098 0.000 1.085 61 I CA 1.370 62.715 61.300 0.074 0.000 1.347 61 I CB -0.234 37.825 38.000 0.097 0.000 1.044 61 I HN 0.101 nan 8.210 nan 0.000 0.408 62 E N 0.239 120.509 120.200 0.115 0.000 2.110 62 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 62 E C 2.268 178.899 176.600 0.052 0.000 0.988 62 E CA 0.958 57.431 56.400 0.121 0.000 0.804 62 E CB -0.144 29.592 29.700 0.059 0.000 0.745 62 E HN 0.370 nan 8.360 nan 0.000 0.458 63 R N 1.286 121.794 120.500 0.014 0.000 2.075 63 R HA -0.168 4.172 4.340 -0.002 0.000 0.232 63 R C 2.231 178.522 176.300 -0.014 0.000 1.126 63 R CA 1.592 57.673 56.100 -0.033 0.000 0.963 63 R CB -0.018 30.244 30.300 -0.062 0.000 0.858 63 R HN 0.121 nan 8.270 nan 0.000 0.435 64 E N -0.127 120.082 120.200 0.015 0.000 2.051 64 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 64 E C 1.822 178.418 176.600 -0.007 0.000 0.991 64 E CA 1.687 58.102 56.400 0.026 0.000 0.799 64 E CB 0.072 29.797 29.700 0.042 0.000 0.748 64 E HN 0.225 nan 8.360 nan 0.000 0.449 65 V N 0.698 120.609 119.914 -0.005 0.000 2.343 65 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 65 V C 2.516 178.602 176.094 -0.015 0.000 1.051 65 V CA 1.871 64.157 62.300 -0.023 0.000 1.036 65 V CB -0.659 31.170 31.823 0.010 0.000 0.654 65 V HN 0.338 nan 8.190 nan 0.000 0.451 66 S N -0.448 115.253 115.700 0.001 0.000 2.382 66 S HA -0.149 4.320 4.470 -0.002 0.000 0.228 66 S C 1.898 176.467 174.600 -0.051 0.000 1.027 66 S CA 1.713 59.901 58.200 -0.021 0.000 0.991 66 S CB -0.323 62.858 63.200 -0.032 0.000 0.823 66 S HN 0.532 nan 8.310 nan 0.000 0.469 67 I N 0.798 121.331 120.570 -0.062 0.000 2.233 67 I HA -0.100 4.069 4.170 -0.002 0.000 0.243 67 I C 2.196 178.220 176.117 -0.154 0.000 1.093 67 I CA 0.887 62.138 61.300 -0.082 0.000 1.380 67 I CB -0.280 37.701 38.000 -0.032 0.000 1.067 67 I HN 0.282 nan 8.210 nan 0.000 0.413 68 L N 0.222 121.334 121.223 -0.186 0.000 2.131 68 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 68 L C 2.627 179.409 176.870 -0.147 0.000 1.092 68 L CA 1.274 55.959 54.840 -0.259 0.000 0.759 68 L CB -0.478 41.460 42.059 -0.202 0.000 0.903 68 L HN 0.152 nan 8.230 nan 0.000 0.435 69 R N -0.478 119.967 120.500 -0.091 0.000 2.193 69 R HA -0.151 4.188 4.340 -0.002 0.000 0.229 69 R C 2.101 178.380 176.300 -0.035 0.000 1.110 69 R CA 0.973 57.041 56.100 -0.054 0.000 0.988 69 R CB -0.076 30.203 30.300 -0.035 0.000 0.871 69 R HN 0.516 nan 8.270 nan 0.000 0.458 70 Q N -0.018 119.757 119.800 -0.042 0.000 2.398 70 Q HA 0.027 4.366 4.340 -0.002 0.000 0.204 70 Q C 0.238 176.267 176.000 0.047 0.000 0.932 70 Q CA 0.393 56.190 55.803 -0.011 0.000 0.916 70 Q CB 0.827 29.544 28.738 -0.034 0.000 1.024 70 Q HN 0.145 nan 8.270 nan 0.000 0.504 71 V N -0.496 119.438 119.914 0.033 0.000 2.370 71 V HA 0.547 4.666 4.120 -0.002 0.000 0.283 71 V C -0.773 175.380 176.094 0.098 0.000 1.023 71 V CA -0.902 61.501 62.300 0.172 0.000 0.857 71 V CB 1.276 33.144 31.823 0.075 0.000 0.985 71 V HN -0.015 nan 8.190 nan 0.000 0.443 72 L N 5.755 127.054 121.223 0.126 0.000 2.485 72 L HA 0.673 5.012 4.340 -0.002 0.000 0.260 72 L C -0.835 175.893 176.870 -0.236 0.000 0.998 72 L CA 0.113 54.937 54.840 -0.026 0.000 0.883 72 L CB 0.836 42.914 42.059 0.031 0.000 1.196 72 L HN 1.012 nan 8.230 nan 0.000 0.443 73 H N 2.349 121.171 119.070 -0.413 0.000 3.038 73 H HA 0.255 4.810 4.556 -0.001 0.000 0.362 73 H C 0.246 175.395 175.328 -0.298 0.000 1.167 73 H CA -0.300 55.417 56.048 -0.553 0.000 1.197 73 H CB 1.582 30.688 29.762 -1.093 0.000 1.840 73 H HN 0.796 nan 8.280 nan 0.000 0.540 74 H N 3.066 121.793 119.070 -0.570 0.000 2.489 74 H HA -0.060 4.495 4.556 -0.001 0.000 0.295 74 H C -0.220 175.060 175.328 -0.079 0.000 1.082 74 H CA 1.387 57.248 56.048 -0.311 0.000 1.295 74 H CB -0.011 29.530 29.762 -0.368 0.000 1.380 74 H HN 0.437 nan 8.280 nan 0.000 0.548 75 N N 0.217 118.825 118.700 -0.154 0.000 2.214 75 N HA 0.215 4.954 4.740 -0.002 0.000 0.214 75 N C -0.955 174.609 175.510 0.089 0.000 1.132 75 N CA -0.155 52.910 53.050 0.025 0.000 0.856 75 N CB 1.393 39.885 38.487 0.009 0.000 1.020 75 N HN -0.014 nan 8.380 nan 0.000 0.509 76 V N 1.097 121.070 119.914 0.098 0.000 2.656 76 V HA 0.312 4.431 4.120 -0.002 0.000 0.307 76 V C 0.108 176.262 176.094 0.100 0.000 1.051 76 V CA -1.143 61.243 62.300 0.142 0.000 0.893 76 V CB 2.128 34.028 31.823 0.129 0.000 0.999 76 V HN 0.021 nan 8.190 nan 0.000 0.426 77 I N 3.447 124.112 120.570 0.158 0.000 3.003 77 I HA 0.078 4.247 4.170 -0.002 0.000 0.294 77 I C 0.638 176.769 176.117 0.022 0.000 1.237 77 I CA 1.483 62.847 61.300 0.107 0.000 1.417 77 I CB 0.831 38.933 38.000 0.170 0.000 1.340 77 I HN 0.803 nan 8.210 nan 0.000 0.594 78 T N 7.802 122.376 114.554 0.034 0.000 2.829 78 T HA 0.462 4.811 4.350 -0.002 0.000 0.280 78 T C -0.721 174.004 174.700 0.042 0.000 0.999 78 T CA -0.505 61.608 62.100 0.022 0.000 0.983 78 T CB 1.218 70.113 68.868 0.045 0.000 0.968 78 T HN 0.468 nan 8.240 nan 0.000 0.446 79 L N 2.794 124.023 121.223 0.009 0.000 2.292 79 L HA 0.435 4.774 4.340 -0.002 0.000 0.284 79 L C 0.909 177.822 176.870 0.072 0.000 1.065 79 L CA 0.063 54.910 54.840 0.012 0.000 0.806 79 L CB 0.887 42.913 42.059 -0.054 0.000 1.175 79 L HN 0.767 nan 8.230 nan 0.000 0.431 80 H N 2.230 121.263 119.070 -0.061 0.000 2.406 80 H HA 0.369 4.924 4.556 -0.001 0.000 0.304 80 H C -0.363 174.890 175.328 -0.124 0.000 1.042 80 H CA 0.841 56.827 56.048 -0.104 0.000 1.360 80 H CB 0.607 30.198 29.762 -0.286 0.000 1.448 80 H HN 0.714 nan 8.280 nan 0.000 0.553 81 D N -1.158 119.097 120.400 -0.242 0.000 2.671 81 D HA 0.326 4.965 4.640 -0.002 0.000 0.273 81 D C -1.588 174.568 176.300 -0.240 0.000 1.264 81 D CA -0.420 53.389 54.000 -0.319 0.000 0.788 81 D CB 2.175 42.730 40.800 -0.409 0.000 1.324 81 D HN -0.029 nan 8.370 nan 0.000 0.424 82 V N 2.063 121.797 119.914 -0.301 0.000 2.623 82 V HA 0.478 4.597 4.120 -0.002 0.000 0.304 82 V C -1.080 174.792 176.094 -0.370 0.000 1.054 82 V CA -0.642 61.438 62.300 -0.367 0.000 0.882 82 V CB 1.421 32.871 31.823 -0.621 0.000 1.002 82 V HN 0.443 nan 8.190 nan 0.000 0.424 83 Y N 1.812 121.923 120.300 -0.316 0.000 2.549 83 Y HA 0.727 5.276 4.550 -0.002 0.000 0.339 83 Y C 0.205 176.026 175.900 -0.131 0.000 1.053 83 Y CA -1.020 56.976 58.100 -0.174 0.000 1.105 83 Y CB 1.931 40.301 38.460 -0.149 0.000 1.258 83 Y HN 0.667 nan 8.280 nan 0.000 0.478 84 E N 1.725 122.011 120.200 0.144 0.000 2.278 84 E HA 0.331 4.680 4.350 -0.002 0.000 0.272 84 E C -1.622 175.064 176.600 0.143 0.000 0.890 84 E CA -0.725 55.762 56.400 0.145 0.000 0.770 84 E CB 1.224 31.067 29.700 0.238 0.000 1.212 84 E HN 0.805 nan 8.360 nan 0.000 0.415 85 N N 2.164 120.940 118.700 0.126 0.000 2.906 85 N HA 0.342 5.081 4.740 -0.002 0.000 0.327 85 N C 0.557 176.122 175.510 0.092 0.000 1.344 85 N CA -0.633 52.485 53.050 0.113 0.000 0.823 85 N CB 0.518 39.077 38.487 0.121 0.000 1.351 85 N HN 0.365 nan 8.380 nan 0.000 0.604 86 R N -1.553 118.993 120.500 0.077 0.000 2.127 86 R HA -0.083 4.256 4.340 -0.002 0.000 0.238 86 R C 0.995 177.330 176.300 0.059 0.000 1.134 86 R CA 2.177 58.313 56.100 0.060 0.000 0.975 86 R CB -0.547 29.782 30.300 0.048 0.000 0.865 86 R HN 0.881 nan 8.270 nan 0.000 0.447 87 T N -3.521 111.075 114.554 0.069 0.000 2.978 87 T HA 0.119 4.468 4.350 -0.002 0.000 0.248 87 T C 0.094 174.844 174.700 0.082 0.000 1.018 87 T CA -0.221 61.918 62.100 0.065 0.000 1.026 87 T CB 0.466 69.370 68.868 0.060 0.000 1.032 87 T HN -0.124 nan 8.240 nan 0.000 0.485 88 D N 0.603 121.067 120.400 0.108 0.000 2.527 88 D HA 0.649 5.288 4.640 -0.002 0.000 0.233 88 D C -1.264 175.091 176.300 0.092 0.000 1.063 88 D CA -0.518 53.558 54.000 0.127 0.000 0.880 88 D CB 2.503 43.437 40.800 0.223 0.000 1.457 88 D HN 0.032 nan 8.370 nan 0.000 0.475 89 V N 1.444 121.388 119.914 0.051 0.000 2.435 89 V HA 0.422 4.541 4.120 -0.002 0.000 0.290 89 V C -0.277 175.744 176.094 -0.122 0.000 1.030 89 V CA -0.688 61.591 62.300 -0.036 0.000 0.881 89 V CB 1.720 33.505 31.823 -0.062 0.000 0.983 89 V HN 0.317 nan 8.190 nan 0.000 0.445 90 V N 6.387 126.174 119.914 -0.211 0.000 2.334 90 V HA 0.417 4.536 4.120 -0.002 0.000 0.281 90 V C -0.451 175.438 176.094 -0.342 0.000 1.016 90 V CA -0.664 61.406 62.300 -0.382 0.000 0.832 90 V CB 1.305 32.782 31.823 -0.577 0.000 0.999 90 V HN 0.534 nan 8.190 nan 0.000 0.439 91 L N 6.217 127.248 121.223 -0.320 0.000 2.265 91 L HA 0.451 4.790 4.340 -0.002 0.000 0.288 91 L C -0.016 176.710 176.870 -0.240 0.000 1.058 91 L CA -0.109 54.580 54.840 -0.252 0.000 0.809 91 L CB 1.069 43.021 42.059 -0.178 0.000 1.179 91 L HN 0.394 nan 8.230 nan 0.000 0.429 92 I N 5.660 126.102 120.570 -0.213 0.000 2.297 92 I HA 0.331 4.500 4.170 -0.002 0.000 0.291 92 I C 0.073 176.165 176.117 -0.041 0.000 1.033 92 I CA -0.224 60.961 61.300 -0.192 0.000 1.253 92 I CB 0.477 38.315 38.000 -0.270 0.000 1.396 92 I HN 0.426 nan 8.210 nan 0.000 0.476 93 L N 4.425 125.672 121.223 0.041 0.000 2.319 93 L HA 0.435 4.774 4.340 -0.002 0.000 0.267 93 L C 0.728 177.745 176.870 0.246 0.000 1.011 93 L CA -0.904 54.004 54.840 0.114 0.000 0.818 93 L CB 1.620 43.720 42.059 0.069 0.000 1.316 93 L HN 0.522 nan 8.230 nan 0.000 0.432 94 E N 1.510 121.839 120.200 0.215 0.000 2.529 94 E HA -0.037 4.312 4.350 -0.002 0.000 0.259 94 E C -0.890 175.775 176.600 0.108 0.000 0.966 94 E CA -0.434 56.067 56.400 0.168 0.000 0.937 94 E CB 0.737 30.498 29.700 0.100 0.000 0.923 94 E HN 0.310 nan 8.360 nan 0.000 0.468 95 L N 5.938 127.189 121.223 0.046 0.000 2.313 95 L HA 0.193 4.532 4.340 -0.002 0.000 0.282 95 L C -1.138 175.745 176.870 0.020 0.000 1.092 95 L CA -0.142 54.716 54.840 0.030 0.000 0.831 95 L CB 1.206 43.255 42.059 -0.015 0.000 1.159 95 L HN 0.324 nan 8.230 nan 0.000 0.442 96 V N 5.052 124.990 119.914 0.039 0.000 2.304 96 V HA 0.328 4.447 4.120 -0.002 0.000 0.278 96 V C 0.581 176.695 176.094 0.033 0.000 1.018 96 V CA 0.268 62.590 62.300 0.036 0.000 0.814 96 V CB 0.899 32.752 31.823 0.051 0.000 1.021 96 V HN 0.937 nan 8.190 nan 0.000 0.440 97 S N 1.773 117.487 115.700 0.023 0.000 2.629 97 S HA 0.139 4.609 4.470 -0.002 0.000 0.236 97 S C 1.476 176.091 174.600 0.025 0.000 1.010 97 S CA 0.396 58.611 58.200 0.025 0.000 0.981 97 S CB 0.796 64.007 63.200 0.018 0.000 0.919 97 S HN 0.756 nan 8.310 nan 0.000 0.514 98 G N 1.066 109.876 108.800 0.017 0.000 3.088 98 G HA2 0.498 4.457 3.960 -0.002 0.000 0.212 98 G HA3 0.498 4.457 3.960 -0.002 0.000 0.212 98 G C 0.922 175.838 174.900 0.027 0.000 1.173 98 G CA 0.050 45.155 45.100 0.009 0.000 0.779 98 G HN 1.150 nan 8.290 nan 0.000 0.540 99 G N -0.119 108.705 108.800 0.041 0.000 2.782 99 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.228 99 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.228 99 G C -0.305 174.629 174.900 0.056 0.000 1.372 99 G CA -0.490 44.648 45.100 0.063 0.000 0.862 99 G HN 0.443 nan 8.290 nan 0.000 0.547 100 E N -0.506 119.746 120.200 0.086 0.000 2.366 100 E HA 0.307 4.656 4.350 -0.002 0.000 0.266 100 E C 1.586 178.226 176.600 0.066 0.000 1.051 100 E CA -0.221 56.219 56.400 0.067 0.000 0.884 100 E CB 1.236 31.009 29.700 0.122 0.000 1.006 100 E HN 0.606 nan 8.360 nan 0.000 0.417 101 L N 2.989 124.226 121.223 0.024 0.000 2.042 101 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 101 L C 1.609 178.582 176.870 0.172 0.000 1.076 101 L CA 1.859 56.712 54.840 0.021 0.000 0.749 101 L CB -0.290 41.764 42.059 -0.007 0.000 0.893 101 L HN 0.557 nan 8.230 nan 0.000 0.432 102 F N 0.172 120.075 119.950 -0.077 0.000 2.234 102 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 102 F C 2.403 177.888 175.800 -0.525 0.000 1.087 102 F CA 1.255 59.159 58.000 -0.161 0.000 1.340 102 F CB -1.133 37.775 39.000 -0.153 0.000 1.031 102 F HN 0.316 nan 8.300 nan 0.000 0.500 103 D N -0.459 119.811 120.400 -0.216 0.000 2.117 103 D HA -0.259 4.380 4.640 -0.002 0.000 0.197 103 D C 2.209 178.522 176.300 0.021 0.000 0.987 103 D CA 1.035 54.984 54.000 -0.084 0.000 0.829 103 D CB -0.403 40.529 40.800 0.220 0.000 0.961 103 D HN 0.214 nan 8.370 nan 0.000 0.460 104 F N 0.618 120.520 119.950 -0.080 0.000 2.134 104 F HA -0.061 4.465 4.527 -0.002 0.000 0.299 104 F C 1.949 177.667 175.800 -0.136 0.000 1.097 104 F CA 1.156 59.099 58.000 -0.094 0.000 1.264 104 F CB -0.144 38.781 39.000 -0.126 0.000 1.001 104 F HN -0.030 nan 8.300 nan 0.000 0.479 105 L N 0.188 121.321 121.223 -0.150 0.000 2.083 105 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 105 L C 2.731 179.426 176.870 -0.292 0.000 1.083 105 L CA 1.147 55.773 54.840 -0.357 0.000 0.752 105 L CB -1.257 40.473 42.059 -0.548 0.000 0.899 105 L HN 0.260 nan 8.230 nan 0.000 0.433 106 A N -0.602 122.187 122.820 -0.051 0.000 2.172 106 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 106 A C 1.920 179.492 177.584 -0.020 0.000 1.154 106 A CA 0.986 53.082 52.037 0.099 0.000 0.701 106 A CB -0.256 18.812 19.000 0.112 0.000 0.789 106 A HN 0.575 nan 8.150 nan 0.000 0.465 107 Q N -0.353 119.362 119.800 -0.142 0.000 2.282 107 Q HA 0.153 4.492 4.340 -0.002 0.000 0.206 107 Q C -0.235 175.633 176.000 -0.220 0.000 0.878 107 Q CA -0.103 55.611 55.803 -0.149 0.000 0.944 107 Q CB 0.436 29.090 28.738 -0.141 0.000 1.100 107 Q HN 0.482 nan 8.270 nan 0.000 0.509 108 K N 1.118 121.348 120.400 -0.283 0.000 2.202 108 K HA 0.023 4.343 4.320 -0.002 0.000 0.264 108 K C 0.547 177.051 176.600 -0.160 0.000 1.010 108 K CA -0.190 55.935 56.287 -0.270 0.000 0.940 108 K CB 0.822 33.142 32.500 -0.300 0.000 0.983 108 K HN -0.011 nan 8.250 nan 0.000 0.475 109 E N 0.457 120.580 120.200 -0.128 0.000 2.017 109 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 109 E C 0.542 177.089 176.600 -0.087 0.000 0.997 109 E CA 1.157 57.505 56.400 -0.088 0.000 0.804 109 E CB -0.024 29.634 29.700 -0.069 0.000 0.757 109 E HN 0.596 nan 8.360 nan 0.000 0.448 110 S N -1.163 114.480 115.700 -0.095 0.000 2.625 110 S HA 0.636 5.105 4.470 -0.002 0.000 0.271 110 S C -1.586 172.953 174.600 -0.101 0.000 1.161 110 S CA -1.165 56.977 58.200 -0.097 0.000 0.820 110 S CB 1.419 64.573 63.200 -0.077 0.000 1.137 110 S HN 0.138 nan 8.310 nan 0.000 0.470 111 L N 2.028 123.188 121.223 -0.106 0.000 2.528 111 L HA 0.688 5.027 4.340 -0.002 0.000 0.267 111 L C -0.209 176.620 176.870 -0.067 0.000 0.961 111 L CA 0.087 54.874 54.840 -0.088 0.000 0.866 111 L CB 1.963 43.934 42.059 -0.145 0.000 1.248 111 L HN 1.107 nan 8.230 nan 0.000 0.404 112 S N 2.222 117.899 115.700 -0.038 0.000 2.669 112 S HA 0.402 4.871 4.470 -0.002 0.000 0.270 112 S C 0.705 175.304 174.600 -0.000 0.000 1.225 112 S CA -0.270 57.916 58.200 -0.022 0.000 0.991 112 S CB 1.085 64.270 63.200 -0.026 0.000 0.987 112 S HN 0.746 nan 8.310 nan 0.000 0.552 113 E N 0.285 120.510 120.200 0.041 0.000 2.204 113 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 113 E C 1.838 178.383 176.600 -0.091 0.000 0.989 113 E CA 1.036 57.489 56.400 0.088 0.000 0.824 113 E CB -0.093 29.784 29.700 0.295 0.000 0.756 113 E HN 0.878 nan 8.360 nan 0.000 0.477 114 E N 1.430 121.571 120.200 -0.099 0.000 2.051 114 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 114 E C 1.724 178.207 176.600 -0.195 0.000 0.991 114 E CA 1.177 57.473 56.400 -0.173 0.000 0.799 114 E CB 0.126 29.755 29.700 -0.119 0.000 0.748 114 E HN 0.263 nan 8.360 nan 0.000 0.449 115 E N 0.281 120.404 120.200 -0.128 0.000 2.058 115 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 115 E C 2.103 178.651 176.600 -0.087 0.000 0.997 115 E CA 0.982 57.305 56.400 -0.128 0.000 0.801 115 E CB -0.203 29.489 29.700 -0.014 0.000 0.746 115 E HN 0.371 nan 8.360 nan 0.000 0.450 116 A N 1.353 124.173 122.820 -0.000 0.000 1.883 116 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 116 A C 2.496 180.047 177.584 -0.055 0.000 1.186 116 A CA 2.375 54.465 52.037 0.087 0.000 0.624 116 A CB -1.255 17.799 19.000 0.091 0.000 0.822 116 A HN 0.433 nan 8.150 nan 0.000 0.444 117 T N -3.152 111.199 114.554 -0.338 0.000 2.915 117 T HA -0.065 4.284 4.350 -0.002 0.000 0.269 117 T C 1.863 176.361 174.700 -0.337 0.000 1.071 117 T CA 1.711 63.480 62.100 -0.551 0.000 1.132 117 T CB -0.433 67.882 68.868 -0.922 0.000 0.878 117 T HN 0.264 nan 8.240 nan 0.000 0.479 118 S N 0.723 116.227 115.700 -0.327 0.000 2.428 118 S HA 0.194 4.663 4.470 -0.002 0.000 0.230 118 S C 1.362 175.756 174.600 -0.345 0.000 1.014 118 S CA 0.514 58.504 58.200 -0.349 0.000 0.957 118 S CB -0.493 62.446 63.200 -0.435 0.000 0.784 118 S HN 0.607 nan 8.310 nan 0.000 0.499 119 F N 1.388 121.307 119.950 -0.052 0.000 2.128 119 F HA 0.076 4.602 4.527 -0.001 0.000 0.295 119 F C 2.030 177.836 175.800 0.010 0.000 1.100 119 F CA 0.652 58.649 58.000 -0.005 0.000 1.260 119 F CB -0.438 38.577 39.000 0.024 0.000 1.009 119 F HN 0.123 nan 8.300 nan 0.000 0.476 120 I N 0.319 120.988 120.570 0.165 0.000 2.286 120 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 120 I C 2.412 178.569 176.117 0.067 0.000 1.115 120 I CA 1.420 62.794 61.300 0.124 0.000 1.392 120 I CB -0.442 37.611 38.000 0.090 0.000 1.065 120 I HN 0.079 nan 8.210 nan 0.000 0.418 121 K N 0.869 121.259 120.400 -0.017 0.000 2.097 121 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 121 K C 2.163 178.790 176.600 0.045 0.000 1.049 121 K CA 1.414 57.697 56.287 -0.007 0.000 0.933 121 K CB -0.001 32.460 32.500 -0.065 0.000 0.717 121 K HN 0.349 nan 8.250 nan 0.000 0.442 122 Q N 0.243 120.082 119.800 0.064 0.000 2.050 122 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 122 Q C 2.183 178.230 176.000 0.079 0.000 0.980 122 Q CA 1.833 57.695 55.803 0.099 0.000 0.840 122 Q CB -0.196 28.627 28.738 0.141 0.000 0.898 122 Q HN 0.394 nan 8.270 nan 0.000 0.424 123 I N 0.847 121.468 120.570 0.085 0.000 2.163 123 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 123 I C 2.270 178.399 176.117 0.020 0.000 1.085 123 I CA 1.188 62.517 61.300 0.048 0.000 1.347 123 I CB -0.385 37.659 38.000 0.073 0.000 1.044 123 I HN 0.200 nan 8.210 nan 0.000 0.408 124 L N 0.201 121.456 121.223 0.054 0.000 2.042 124 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 124 L C 2.227 179.098 176.870 0.002 0.000 1.076 124 L CA 1.292 56.157 54.840 0.042 0.000 0.749 124 L CB -0.853 41.265 42.059 0.099 0.000 0.893 124 L HN 0.284 nan 8.230 nan 0.000 0.432 125 D N 0.280 120.694 120.400 0.025 0.000 2.123 125 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 125 D C 2.126 178.332 176.300 -0.157 0.000 0.992 125 D CA 1.640 55.654 54.000 0.023 0.000 0.833 125 D CB -0.376 40.504 40.800 0.134 0.000 0.954 125 D HN 0.365 nan 8.370 nan 0.000 0.455 126 G N 0.503 109.202 108.800 -0.169 0.000 2.402 126 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.216 126 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.216 126 G C 1.854 176.657 174.900 -0.163 0.000 1.162 126 G CA 0.663 45.594 45.100 -0.282 0.000 0.777 126 G HN 0.244 nan 8.290 nan 0.000 0.539 127 V N 1.318 121.145 119.914 -0.145 0.000 2.427 127 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 127 V C 2.547 178.462 176.094 -0.298 0.000 1.051 127 V CA 1.899 64.049 62.300 -0.250 0.000 1.048 127 V CB -0.566 31.058 31.823 -0.331 0.000 0.666 127 V HN 0.449 nan 8.190 nan 0.000 0.456 128 N N -0.042 118.562 118.700 -0.161 0.000 2.104 128 N HA -0.264 4.475 4.740 -0.002 0.000 0.190 128 N C 1.811 177.315 175.510 -0.009 0.000 1.024 128 N CA 1.953 54.967 53.050 -0.060 0.000 0.853 128 N CB -0.400 38.090 38.487 0.006 0.000 1.008 128 N HN 0.605 nan 8.380 nan 0.000 0.424 129 Y N 0.685 120.872 120.300 -0.188 0.000 2.145 129 Y HA -0.079 4.470 4.550 -0.002 0.000 0.286 129 Y C 1.885 177.752 175.900 -0.054 0.000 1.145 129 Y CA 1.529 59.532 58.100 -0.162 0.000 1.148 129 Y CB -0.298 37.899 38.460 -0.439 0.000 0.981 129 Y HN 0.095 nan 8.280 nan 0.000 0.507 130 L N -0.761 120.455 121.223 -0.012 0.000 2.017 130 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 130 L C 2.466 179.382 176.870 0.078 0.000 1.073 130 L CA 1.809 56.665 54.840 0.026 0.000 0.745 130 L CB -0.908 41.270 42.059 0.199 0.000 0.894 130 L HN 0.372 nan 8.230 nan 0.000 0.432 131 H N -0.968 118.068 119.070 -0.058 0.000 2.421 131 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 131 H C 2.261 177.549 175.328 -0.067 0.000 1.087 131 H CA 1.260 57.278 56.048 -0.049 0.000 1.330 131 H CB 0.119 29.871 29.762 -0.016 0.000 1.388 131 H HN 0.319 nan 8.280 nan 0.000 0.526 132 T N 0.878 115.452 114.554 0.033 0.000 2.803 132 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 132 T C 1.635 176.286 174.700 -0.083 0.000 1.052 132 T CA 1.240 63.319 62.100 -0.035 0.000 1.136 132 T CB -0.070 68.763 68.868 -0.059 0.000 0.864 132 T HN 0.341 nan 8.240 nan 0.000 0.467 133 K N 0.526 120.842 120.400 -0.140 0.000 2.458 133 K HA 0.174 4.493 4.320 -0.002 0.000 0.194 133 K C 0.303 176.852 176.600 -0.084 0.000 1.024 133 K CA 0.012 56.215 56.287 -0.140 0.000 1.108 133 K CB 0.228 32.591 32.500 -0.228 0.000 0.846 133 K HN 0.189 nan 8.250 nan 0.000 0.518 134 K N 0.642 121.005 120.400 -0.063 0.000 3.117 134 K HA -0.182 4.137 4.320 -0.002 0.000 0.269 134 K C -0.784 175.777 176.600 -0.065 0.000 1.098 134 K CA 0.562 56.809 56.287 -0.067 0.000 0.785 134 K CB -1.653 30.815 32.500 -0.053 0.000 1.242 134 K HN 0.238 nan 8.250 nan 0.000 0.491 135 I N 1.051 121.599 120.570 -0.037 0.000 2.330 135 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 135 I C 0.533 176.649 176.117 -0.001 0.000 1.001 135 I CA -0.545 60.752 61.300 -0.004 0.000 1.193 135 I CB 1.620 39.652 38.000 0.054 0.000 1.345 135 I HN 0.148 nan 8.210 nan 0.000 0.461 136 A N 5.249 127.978 122.820 -0.151 0.000 2.289 136 A HA 0.218 4.537 4.320 -0.002 0.000 0.298 136 A C 0.905 178.328 177.584 -0.268 0.000 1.208 136 A CA -0.301 51.493 52.037 -0.405 0.000 0.845 136 A CB 0.194 18.488 19.000 -1.176 0.000 1.125 136 A HN 0.874 nan 8.150 nan 0.000 0.517 137 H N 2.527 121.479 119.070 -0.197 0.000 2.333 137 H HA -0.130 4.425 4.556 -0.002 0.000 0.302 137 H C 0.114 175.428 175.328 -0.023 0.000 1.075 137 H CA 2.231 58.185 56.048 -0.158 0.000 1.348 137 H CB -0.077 29.564 29.762 -0.201 0.000 1.393 137 H HN 0.817 nan 8.280 nan 0.000 0.509 138 F N -0.278 119.825 119.950 0.254 0.000 2.973 138 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 138 F C 0.333 176.301 175.800 0.280 0.000 0.737 138 F CA 1.343 59.503 58.000 0.267 0.000 1.151 138 F CB -1.699 37.374 39.000 0.121 0.000 1.440 138 F HN 0.315 nan 8.300 nan 0.000 0.367 139 D N 0.450 121.174 120.400 0.541 0.000 3.007 139 D HA 0.309 4.948 4.640 -0.002 0.000 0.363 139 D C -0.249 176.177 176.300 0.211 0.000 1.474 139 D CA -0.016 54.198 54.000 0.356 0.000 0.767 139 D CB 0.046 40.977 40.800 0.220 0.000 1.227 139 D HN 0.109 nan 8.370 nan 0.000 0.471 140 L N 1.959 123.231 121.223 0.081 0.000 2.369 140 L HA 0.328 4.667 4.340 -0.002 0.000 0.279 140 L C 0.505 177.256 176.870 -0.198 0.000 1.108 140 L CA 0.306 55.033 54.840 -0.188 0.000 0.852 140 L CB 0.239 42.202 42.059 -0.159 0.000 1.169 140 L HN 0.057 nan 8.230 nan 0.000 0.452 141 K N 2.329 122.505 120.400 -0.373 0.000 2.615 141 K HA 0.461 4.780 4.320 -0.002 0.000 0.291 141 K C -2.788 173.471 176.600 -0.568 0.000 1.017 141 K CA -1.582 54.249 56.287 -0.760 0.000 0.882 141 K CB 1.301 33.142 32.500 -1.098 0.000 1.522 141 K HN -0.150 nan 8.250 nan 0.000 0.412 142 P HA -0.267 nan 4.420 nan 0.000 0.216 142 P C 0.782 177.860 177.300 -0.370 0.000 1.150 142 P CA 1.631 64.342 63.100 -0.650 0.000 0.837 142 P CB 0.051 31.183 31.700 -0.946 0.000 0.786 143 E N -1.073 118.980 120.200 -0.246 0.000 2.418 143 E HA -0.121 4.228 4.350 -0.002 0.000 0.197 143 E C 0.937 177.481 176.600 -0.094 0.000 1.026 143 E CA 0.748 57.081 56.400 -0.112 0.000 0.862 143 E CB -0.743 28.922 29.700 -0.059 0.000 0.799 143 E HN 0.185 nan 8.360 nan 0.000 0.518 144 N N 0.767 119.383 118.700 -0.139 0.000 2.280 144 N HA 0.099 4.838 4.740 -0.002 0.000 0.192 144 N C -0.374 175.072 175.510 -0.107 0.000 1.109 144 N CA 0.212 53.206 53.050 -0.093 0.000 0.855 144 N CB 0.537 38.976 38.487 -0.080 0.000 0.974 144 N HN 0.215 nan 8.380 nan 0.000 0.482 145 I N 1.687 122.175 120.570 -0.138 0.000 2.307 145 I HA 0.299 4.468 4.170 -0.002 0.000 0.287 145 I C 0.209 176.293 176.117 -0.056 0.000 1.054 145 I CA -0.092 61.150 61.300 -0.098 0.000 1.218 145 I CB 0.200 38.130 38.000 -0.117 0.000 1.398 145 I HN -0.194 nan 8.210 nan 0.000 0.475 146 M N 6.235 125.827 119.600 -0.014 0.000 2.706 146 M HA 0.607 5.086 4.480 -0.002 0.000 0.304 146 M C -0.308 175.995 176.300 0.004 0.000 1.217 146 M CA -0.748 54.554 55.300 0.004 0.000 0.922 146 M CB 2.394 35.010 32.600 0.026 0.000 1.637 146 M HN 0.282 nan 8.290 nan 0.000 0.492 147 L N 1.033 122.251 121.223 -0.008 0.000 2.346 147 L HA 0.405 4.744 4.340 -0.002 0.000 0.274 147 L C 1.115 177.982 176.870 -0.005 0.000 1.007 147 L CA -0.583 54.239 54.840 -0.030 0.000 0.818 147 L CB 1.917 43.904 42.059 -0.120 0.000 1.284 147 L HN 0.641 nan 8.230 nan 0.000 0.424 148 L N 0.557 121.790 121.223 0.017 0.000 2.046 148 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 148 L C 0.211 177.077 176.870 -0.006 0.000 1.077 148 L CA 1.476 56.331 54.840 0.026 0.000 0.747 148 L CB 0.003 42.108 42.059 0.077 0.000 0.896 148 L HN 0.643 nan 8.230 nan 0.000 0.432 149 D N -1.224 119.146 120.400 -0.050 0.000 2.613 149 D HA 0.067 4.706 4.640 -0.002 0.000 0.230 149 D C 0.016 176.244 176.300 -0.120 0.000 1.365 149 D CA -0.359 53.604 54.000 -0.061 0.000 0.976 149 D CB 1.201 41.972 40.800 -0.048 0.000 1.415 149 D HN 0.091 nan 8.370 nan 0.000 0.589 150 K N 1.923 122.285 120.400 -0.064 0.000 2.444 150 K HA 0.156 4.475 4.320 -0.002 0.000 0.193 150 K C -0.106 176.542 176.600 0.080 0.000 1.024 150 K CA 0.037 56.297 56.287 -0.045 0.000 1.077 150 K CB 0.276 32.839 32.500 0.105 0.000 0.833 150 K HN 0.031 nan 8.250 nan 0.000 0.517 151 N N 1.797 120.515 118.700 0.031 0.000 2.389 151 N HA 0.197 4.936 4.740 -0.002 0.000 0.260 151 N C -0.299 175.226 175.510 0.024 0.000 1.191 151 N CA -0.169 52.916 53.050 0.058 0.000 0.885 151 N CB 0.545 39.056 38.487 0.039 0.000 1.162 151 N HN 0.431 nan 8.380 nan 0.000 0.512 152 I N -3.813 116.748 120.570 -0.015 0.000 2.846 152 I HA 0.538 4.707 4.170 -0.002 0.000 0.307 152 I C -1.881 174.240 176.117 0.006 0.000 1.053 152 I CA -2.255 59.024 61.300 -0.035 0.000 1.050 152 I CB 1.966 39.897 38.000 -0.116 0.000 1.239 152 I HN -0.344 nan 8.210 nan 0.000 0.439 153 P HA -0.041 nan 4.420 nan 0.000 0.216 153 P C 0.120 177.488 177.300 0.113 0.000 1.157 153 P CA 1.542 64.688 63.100 0.076 0.000 0.880 153 P CB 0.083 31.799 31.700 0.026 0.000 0.791 154 I N -1.393 119.170 120.570 -0.011 0.000 2.537 154 I HA 0.277 4.446 4.170 -0.002 0.000 0.276 154 I C -2.526 173.496 176.117 -0.158 0.000 1.063 154 I CA -2.494 58.794 61.300 -0.021 0.000 1.144 154 I CB 1.767 39.700 38.000 -0.113 0.000 1.252 154 I HN -0.225 nan 8.210 nan 0.000 0.480 155 P HA 0.045 nan 4.420 nan 0.000 0.269 155 P C -0.832 176.395 177.300 -0.122 0.000 1.217 155 P CA 0.191 63.082 63.100 -0.348 0.000 0.783 155 P CB 0.299 31.642 31.700 -0.596 0.000 0.898 156 H N 0.492 119.555 119.070 -0.012 0.000 2.552 156 H HA 0.360 4.915 4.556 -0.002 0.000 0.311 156 H C 0.147 175.496 175.328 0.034 0.000 1.071 156 H CA -0.740 55.326 56.048 0.030 0.000 1.307 156 H CB 0.320 30.091 29.762 0.014 0.000 1.416 156 H HN 0.267 nan 8.280 nan 0.000 0.464 157 I N 3.917 124.607 120.570 0.199 0.000 2.474 157 I HA 0.089 4.258 4.170 -0.002 0.000 0.287 157 I C 0.048 176.226 176.117 0.102 0.000 1.048 157 I CA -0.176 61.199 61.300 0.124 0.000 1.383 157 I CB 0.497 38.579 38.000 0.135 0.000 1.412 157 I HN 0.407 nan 8.210 nan 0.000 0.531 158 K N 7.336 127.782 120.400 0.076 0.000 2.376 158 K HA 0.506 4.825 4.320 -0.002 0.000 0.257 158 K C -0.945 175.700 176.600 0.074 0.000 0.939 158 K CA -0.719 55.617 56.287 0.080 0.000 0.809 158 K CB 2.147 34.696 32.500 0.082 0.000 1.121 158 K HN 0.496 nan 8.250 nan 0.000 0.425 159 L N 5.499 126.781 121.223 0.098 0.000 2.313 159 L HA 0.399 4.738 4.340 -0.002 0.000 0.282 159 L C 0.753 177.759 176.870 0.226 0.000 1.092 159 L CA -0.451 54.442 54.840 0.088 0.000 0.831 159 L CB 0.026 42.123 42.059 0.062 0.000 1.159 159 L HN 0.546 nan 8.230 nan 0.000 0.442 160 I N -0.802 119.868 120.570 0.165 0.000 3.237 160 I HA 0.635 4.804 4.170 -0.002 0.000 0.308 160 I C -0.522 175.720 176.117 0.208 0.000 1.093 160 I CA -0.781 60.665 61.300 0.244 0.000 1.001 160 I CB 1.817 39.905 38.000 0.147 0.000 1.245 160 I HN 0.506 nan 8.210 nan 0.000 0.485 161 D N 1.335 121.871 120.400 0.225 0.000 3.830 161 D HA -0.211 4.428 4.640 -0.002 0.000 0.247 161 D C -0.729 175.509 176.300 -0.102 0.000 1.073 161 D CA 0.580 54.647 54.000 0.111 0.000 1.116 161 D CB -0.815 40.028 40.800 0.071 0.000 0.909 161 D HN 0.564 nan 8.370 nan 0.000 0.418 162 F N 0.530 120.436 119.950 -0.073 0.000 2.663 162 F HA 0.342 4.868 4.527 -0.002 0.000 0.299 162 F C 2.292 178.017 175.800 -0.125 0.000 1.143 162 F CA 0.316 58.203 58.000 -0.187 0.000 1.387 162 F CB 0.358 39.294 39.000 -0.107 0.000 1.019 162 F HN 0.374 nan 8.300 nan 0.000 0.523 163 G N -0.036 108.768 108.800 0.006 0.000 2.462 163 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.220 163 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.220 163 G C 1.463 176.358 174.900 -0.008 0.000 1.121 163 G CA 0.671 45.785 45.100 0.024 0.000 0.758 163 G HN 0.427 nan 8.290 nan 0.000 0.559 164 L N 0.085 121.266 121.223 -0.069 0.000 2.693 164 L HA 0.393 4.732 4.340 -0.002 0.000 0.235 164 L C 1.558 178.431 176.870 0.006 0.000 1.127 164 L CA -0.387 54.388 54.840 -0.108 0.000 0.914 164 L CB 0.167 42.132 42.059 -0.156 0.000 1.193 164 L HN 0.177 nan 8.230 nan 0.000 0.502 165 A N -0.083 122.736 122.820 -0.002 0.000 2.483 165 A HA 0.243 4.563 4.320 -0.002 0.000 0.238 165 A C -0.726 176.962 177.584 0.173 0.000 1.070 165 A CA 0.506 52.593 52.037 0.084 0.000 0.770 165 A CB -0.087 18.971 19.000 0.095 0.000 1.008 165 A HN 0.421 nan 8.150 nan 0.000 0.497 166 H N -0.022 119.091 119.070 0.072 0.000 2.954 166 H HA 0.342 4.897 4.556 -0.002 0.000 0.361 166 H C -0.806 174.477 175.328 -0.076 0.000 1.122 166 H CA -0.507 55.518 56.048 -0.038 0.000 1.217 166 H CB 1.158 30.864 29.762 -0.093 0.000 1.776 166 H HN 0.770 nan 8.280 nan 0.000 0.533 167 E N 4.177 124.242 120.200 -0.225 0.000 2.344 167 E HA 0.097 4.446 4.350 -0.002 0.000 0.270 167 E C -0.138 176.468 176.600 0.010 0.000 1.021 167 E CA -0.294 56.039 56.400 -0.113 0.000 0.887 167 E CB 0.954 30.562 29.700 -0.154 0.000 0.997 167 E HN 0.310 nan 8.360 nan 0.000 0.429 168 I N 3.880 124.462 120.570 0.020 0.000 2.287 168 I HA 0.089 4.258 4.170 -0.002 0.000 0.290 168 I C 0.418 176.548 176.117 0.023 0.000 1.069 168 I CA -0.150 61.183 61.300 0.056 0.000 1.237 168 I CB 0.109 38.124 38.000 0.025 0.000 1.418 168 I HN 0.419 nan 8.210 nan 0.000 0.481 169 E N 4.337 124.558 120.200 0.035 0.000 2.313 169 E HA 0.122 4.471 4.350 -0.002 0.000 0.276 169 E C -0.628 175.986 176.600 0.024 0.000 1.031 169 E CA -0.737 55.673 56.400 0.017 0.000 0.857 169 E CB 1.011 30.722 29.700 0.018 0.000 1.040 169 E HN 0.328 nan 8.360 nan 0.000 0.408 170 D N 1.596 122.003 120.400 0.012 0.000 2.520 170 D HA 0.058 4.697 4.640 -0.002 0.000 0.243 170 D C 1.173 177.485 176.300 0.019 0.000 1.160 170 D CA 1.273 55.281 54.000 0.013 0.000 0.877 170 D CB 0.539 41.343 40.800 0.006 0.000 1.150 170 D HN 0.755 nan 8.370 nan 0.000 0.494 171 G N 1.654 110.468 108.800 0.023 0.000 2.175 171 G HA2 -0.270 3.690 3.960 -0.002 0.000 0.265 171 G HA3 -0.270 3.690 3.960 -0.002 0.000 0.265 171 G C 0.356 175.274 174.900 0.030 0.000 0.979 171 G CA 0.306 45.419 45.100 0.022 0.000 0.663 171 G HN 0.508 nan 8.290 nan 0.000 0.533 172 V N 0.698 120.638 119.914 0.044 0.000 2.432 172 V HA 0.388 4.507 4.120 -0.002 0.000 0.275 172 V C 0.707 176.850 176.094 0.082 0.000 1.043 172 V CA -0.514 61.822 62.300 0.060 0.000 0.925 172 V CB 1.760 33.624 31.823 0.069 0.000 0.985 172 V HN 0.412 nan 8.190 nan 0.000 0.466 173 E N 4.037 124.277 120.200 0.066 0.000 2.180 173 E HA 0.233 4.582 4.350 -0.002 0.000 0.283 173 E C -1.440 175.230 176.600 0.117 0.000 1.061 173 E CA -0.404 56.027 56.400 0.052 0.000 0.861 173 E CB 0.555 30.253 29.700 -0.004 0.000 1.056 173 E HN 0.502 nan 8.360 nan 0.000 0.407 174 F N 4.990 124.901 119.950 -0.064 0.000 2.445 174 F HA 0.421 4.947 4.527 -0.002 0.000 0.348 174 F C -1.232 174.483 175.800 -0.142 0.000 1.125 174 F CA -0.887 57.052 58.000 -0.101 0.000 0.983 174 F CB 0.842 39.765 39.000 -0.128 0.000 1.198 174 F HN 0.218 nan 8.300 nan 0.000 0.436 175 K N 4.837 124.896 120.400 -0.568 0.000 2.345 175 K HA 0.542 4.862 4.320 -0.002 0.000 0.255 175 K C -1.206 175.062 176.600 -0.553 0.000 0.934 175 K CA -0.968 54.922 56.287 -0.663 0.000 0.801 175 K CB 1.874 33.881 32.500 -0.822 0.000 1.137 175 K HN 0.570 nan 8.250 nan 0.000 0.424 176 N N 1.850 120.272 118.700 -0.464 0.000 3.127 176 N HA 0.453 5.192 4.740 -0.002 0.000 0.239 176 N C -1.888 173.482 175.510 -0.233 0.000 1.407 176 N CA -0.636 52.306 53.050 -0.180 0.000 0.891 176 N CB 1.305 39.660 38.487 -0.221 0.000 1.447 176 N HN 0.479 nan 8.380 nan 0.000 0.507 177 I N 2.413 122.897 120.570 -0.144 0.000 2.410 177 I HA 0.570 4.739 4.170 -0.002 0.000 0.286 177 I C -0.923 175.097 176.117 -0.162 0.000 1.009 177 I CA -0.690 60.429 61.300 -0.302 0.000 1.111 177 I CB 0.658 38.542 38.000 -0.194 0.000 1.262 177 I HN 0.487 nan 8.210 nan 0.000 0.443 178 F N 3.303 123.193 119.950 -0.101 0.000 2.877 178 F HA 0.928 5.454 4.527 -0.002 0.000 0.319 178 F C 0.038 175.827 175.800 -0.019 0.000 1.174 178 F CA -0.757 57.212 58.000 -0.052 0.000 0.903 178 F CB 0.565 39.533 39.000 -0.053 0.000 1.357 178 F HN 0.755 nan 8.300 nan 0.000 0.472 179 G N 0.004 109.021 108.800 0.362 0.000 2.685 179 G HA2 0.252 4.211 3.960 -0.002 0.000 0.387 179 G HA3 0.252 4.211 3.960 -0.002 0.000 0.387 179 G C -1.136 173.867 174.900 0.172 0.000 1.324 179 G CA -0.514 44.761 45.100 0.291 0.000 0.878 179 G HN 1.063 nan 8.290 nan 0.000 0.527 180 T N 2.903 117.582 114.554 0.207 0.000 2.743 180 T HA 0.543 4.892 4.350 -0.002 0.000 0.292 180 T C -1.029 173.787 174.700 0.194 0.000 0.972 180 T CA -0.462 61.765 62.100 0.212 0.000 0.967 180 T CB 1.830 70.886 68.868 0.314 0.000 0.926 180 T HN 0.356 nan 8.240 nan 0.000 0.459 181 P HA -0.201 nan 4.420 nan 0.000 0.217 181 P C 1.443 178.746 177.300 0.006 0.000 1.158 181 P CA 0.972 64.084 63.100 0.021 0.000 0.887 181 P CB 0.260 31.957 31.700 -0.006 0.000 0.792 182 E N -1.523 118.646 120.200 -0.051 0.000 2.187 182 E HA -0.211 4.138 4.350 -0.002 0.000 0.199 182 E C 0.948 177.323 176.600 -0.376 0.000 1.004 182 E CA 1.142 57.370 56.400 -0.287 0.000 0.813 182 E CB -0.358 29.016 29.700 -0.543 0.000 0.736 182 E HN 0.281 nan 8.360 nan 0.000 0.468 183 F N -0.286 119.765 119.950 0.169 0.000 2.706 183 F HA 0.139 4.665 4.527 -0.002 0.000 0.308 183 F C 0.449 176.411 175.800 0.269 0.000 1.095 183 F CA -0.559 57.577 58.000 0.227 0.000 1.244 183 F CB 0.970 40.072 39.000 0.170 0.000 1.063 183 F HN -0.134 nan 8.300 nan 0.000 0.582 184 V N -0.457 119.604 119.914 0.246 0.000 2.686 184 V HA 0.805 4.924 4.120 -0.002 0.000 0.295 184 V C 0.341 176.258 176.094 -0.296 0.000 1.057 184 V CA -1.383 60.946 62.300 0.048 0.000 1.012 184 V CB 0.783 32.557 31.823 -0.082 0.000 1.006 184 V HN 0.072 nan 8.190 nan 0.000 0.477 185 A N 4.452 126.923 122.820 -0.582 0.000 2.366 185 A HA 0.609 4.928 4.320 -0.002 0.000 0.249 185 A C -1.155 175.852 177.584 -0.961 0.000 1.084 185 A CA -1.180 50.053 52.037 -1.339 0.000 0.794 185 A CB -0.074 18.481 19.000 -0.742 0.000 1.034 185 A HN 0.801 nan 8.150 nan 0.000 0.491 186 P HA -0.203 nan 4.420 nan 0.000 0.217 186 P C 1.206 178.257 177.300 -0.414 0.000 1.148 186 P CA 1.630 64.347 63.100 -0.637 0.000 0.828 186 P CB 0.081 31.449 31.700 -0.554 0.000 0.783 187 E N -0.092 119.882 120.200 -0.377 0.000 2.268 187 E HA -0.136 4.214 4.350 -0.002 0.000 0.195 187 E C 1.891 178.318 176.600 -0.288 0.000 0.995 187 E CA 1.029 57.270 56.400 -0.265 0.000 0.836 187 E CB -1.094 28.489 29.700 -0.194 0.000 0.763 187 E HN 0.305 nan 8.360 nan 0.000 0.491 188 I N 1.134 121.489 120.570 -0.358 0.000 2.193 188 I HA -0.207 3.962 4.170 -0.002 0.000 0.240 188 I C 2.558 178.477 176.117 -0.330 0.000 1.084 188 I CA 0.721 61.760 61.300 -0.435 0.000 1.365 188 I CB -0.219 37.442 38.000 -0.565 0.000 1.064 188 I HN -0.076 nan 8.210 nan 0.000 0.410 189 V N 1.145 120.877 119.914 -0.304 0.000 2.332 189 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 189 V C 1.792 177.789 176.094 -0.162 0.000 1.055 189 V CA 1.827 63.991 62.300 -0.227 0.000 1.038 189 V CB -0.824 30.862 31.823 -0.229 0.000 0.651 189 V HN 0.463 nan 8.190 nan 0.000 0.450 190 N N -0.945 117.657 118.700 -0.163 0.000 2.461 190 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 190 N C 0.584 176.085 175.510 -0.015 0.000 1.134 190 N CA 0.195 53.186 53.050 -0.099 0.000 0.878 190 N CB -0.232 38.179 38.487 -0.126 0.000 0.972 190 N HN 0.592 nan 8.380 nan 0.000 0.456 191 Y N 0.817 120.987 120.300 -0.217 0.000 3.234 191 Y HA -0.316 4.233 4.550 -0.002 0.000 0.207 191 Y C -0.673 175.120 175.900 -0.179 0.000 1.316 191 Y CA -0.006 57.968 58.100 -0.210 0.000 1.309 191 Y CB -2.031 36.328 38.460 -0.169 0.000 1.408 191 Y HN 0.146 nan 8.280 nan 0.000 0.544 192 E N 0.822 120.857 120.200 -0.276 0.000 2.222 192 E HA 0.453 4.802 4.350 -0.002 0.000 0.267 192 E C -2.366 174.068 176.600 -0.276 0.000 0.963 192 E CA -2.239 53.999 56.400 -0.270 0.000 0.837 192 E CB 0.915 30.510 29.700 -0.174 0.000 1.183 192 E HN 0.047 nan 8.360 nan 0.000 0.403 193 P HA -0.025 nan 4.420 nan 0.000 0.265 193 P C -0.882 176.370 177.300 -0.081 0.000 1.193 193 P CA 0.598 63.606 63.100 -0.153 0.000 0.765 193 P CB 0.406 32.054 31.700 -0.086 0.000 0.823 194 L N 1.994 123.207 121.223 -0.017 0.000 2.334 194 L HA 0.871 5.210 4.340 -0.002 0.000 0.270 194 L C 1.055 178.095 176.870 0.284 0.000 1.018 194 L CA -0.292 54.631 54.840 0.137 0.000 0.811 194 L CB 1.806 43.946 42.059 0.136 0.000 1.271 194 L HN 0.525 nan 8.230 nan 0.000 0.443 195 G N -0.144 108.851 108.800 0.324 0.000 2.664 195 G HA2 0.329 4.288 3.960 -0.002 0.000 0.303 195 G HA3 0.329 4.288 3.960 -0.002 0.000 0.303 195 G C 0.023 174.962 174.900 0.064 0.000 1.243 195 G CA -0.740 44.474 45.100 0.190 0.000 0.826 195 G HN 0.442 nan 8.290 nan 0.000 0.498 196 L N 0.206 121.360 121.223 -0.115 0.000 2.362 196 L HA 0.035 4.374 4.340 -0.002 0.000 0.219 196 L C 2.540 179.348 176.870 -0.103 0.000 1.134 196 L CA 1.065 55.687 54.840 -0.364 0.000 0.807 196 L CB -0.223 41.450 42.059 -0.644 0.000 0.927 196 L HN 0.551 nan 8.230 nan 0.000 0.447 197 E N 0.578 120.796 120.200 0.030 0.000 2.150 197 E HA -0.157 4.193 4.350 -0.002 0.000 0.193 197 E C 2.332 179.039 176.600 0.179 0.000 0.985 197 E CA 1.102 57.569 56.400 0.111 0.000 0.814 197 E CB -0.272 29.485 29.700 0.095 0.000 0.752 197 E HN 0.440 nan 8.360 nan 0.000 0.466 198 A N 1.438 124.379 122.820 0.201 0.000 1.940 198 A HA -0.245 4.075 4.320 -0.002 0.000 0.219 198 A C 1.563 179.331 177.584 0.308 0.000 1.176 198 A CA 1.809 54.002 52.037 0.261 0.000 0.631 198 A CB -0.470 18.766 19.000 0.393 0.000 0.814 198 A HN 0.094 nan 8.150 nan 0.000 0.446 199 D N -0.598 119.956 120.400 0.257 0.000 2.178 199 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 199 D C 1.909 178.352 176.300 0.239 0.000 0.980 199 D CA 1.116 55.267 54.000 0.251 0.000 0.842 199 D CB -0.219 40.749 40.800 0.281 0.000 0.948 199 D HN 0.302 nan 8.370 nan 0.000 0.472 200 M N -0.799 118.952 119.600 0.252 0.000 2.200 200 M HA -0.091 4.388 4.480 -0.002 0.000 0.265 200 M C 2.118 178.535 176.300 0.195 0.000 1.066 200 M CA 0.604 56.017 55.300 0.189 0.000 1.127 200 M CB -1.189 31.513 32.600 0.170 0.000 1.379 200 M HN 0.297 nan 8.290 nan 0.000 0.420 201 W N 1.640 122.981 121.300 0.069 0.000 2.338 201 W HA -0.181 4.478 4.660 -0.001 0.000 0.304 201 W C 1.965 178.545 176.519 0.102 0.000 1.212 201 W CA 1.918 59.299 57.345 0.060 0.000 1.264 201 W CB -0.552 28.936 29.460 0.047 0.000 1.142 201 W HN 0.217 nan 8.180 nan 0.000 0.512 202 S N 1.258 117.224 115.700 0.444 0.000 2.368 202 S HA -0.205 4.264 4.470 -0.002 0.000 0.225 202 S C 1.863 176.599 174.600 0.226 0.000 1.030 202 S CA 1.724 60.148 58.200 0.374 0.000 0.999 202 S CB -0.590 62.816 63.200 0.342 0.000 0.844 202 S HN 0.264 nan 8.310 nan 0.000 0.459 203 I N 1.610 122.278 120.570 0.164 0.000 2.208 203 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 203 I C 2.654 178.852 176.117 0.135 0.000 1.097 203 I CA 1.232 62.622 61.300 0.149 0.000 1.363 203 I CB -0.753 37.325 38.000 0.130 0.000 1.051 203 I HN 0.383 nan 8.210 nan 0.000 0.413 204 G N 0.187 108.985 108.800 -0.003 0.000 2.422 204 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 204 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 204 G C 1.687 176.572 174.900 -0.024 0.000 1.146 204 G CA 0.880 45.924 45.100 -0.094 0.000 0.769 204 G HN 0.256 nan 8.290 nan 0.000 0.547 205 V N 1.220 121.110 119.914 -0.040 0.000 2.295 205 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 205 V C 2.781 179.050 176.094 0.292 0.000 1.049 205 V CA 1.569 63.900 62.300 0.051 0.000 1.024 205 V CB -0.460 31.449 31.823 0.142 0.000 0.648 205 V HN 0.384 nan 8.190 nan 0.000 0.447 206 I N 0.213 121.001 120.570 0.363 0.000 2.208 206 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 206 I C 2.541 178.945 176.117 0.479 0.000 1.097 206 I CA 2.013 63.574 61.300 0.436 0.000 1.363 206 I CB -0.687 37.485 38.000 0.287 0.000 1.051 206 I HN 0.329 nan 8.210 nan 0.000 0.413 207 T N -0.349 114.449 114.554 0.407 0.000 2.777 207 T HA -0.232 4.117 4.350 -0.002 0.000 0.266 207 T C 1.770 176.711 174.700 0.402 0.000 1.040 207 T CA 1.356 63.717 62.100 0.434 0.000 1.141 207 T CB -0.454 68.727 68.868 0.522 0.000 0.868 207 T HN 0.324 nan 8.240 nan 0.000 0.444 208 Y N 1.822 122.266 120.300 0.240 0.000 2.128 208 Y HA -0.156 4.393 4.550 -0.001 0.000 0.284 208 Y C 1.997 178.051 175.900 0.257 0.000 1.154 208 Y CA 1.006 59.269 58.100 0.272 0.000 1.149 208 Y CB -0.570 37.957 38.460 0.113 0.000 0.976 208 Y HN 0.181 nan 8.280 nan 0.000 0.505 209 I N -0.450 120.438 120.570 0.530 0.000 2.179 209 I HA -0.322 3.847 4.170 -0.002 0.000 0.242 209 I C 2.540 178.826 176.117 0.283 0.000 1.088 209 I CA 1.480 63.024 61.300 0.408 0.000 1.357 209 I CB -0.592 37.717 38.000 0.515 0.000 1.051 209 I HN 0.281 nan 8.210 nan 0.000 0.409 210 L N 0.505 121.897 121.223 0.281 0.000 2.043 210 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 210 L C 2.404 179.262 176.870 -0.019 0.000 1.075 210 L CA 1.712 56.572 54.840 0.034 0.000 0.752 210 L CB -0.123 42.025 42.059 0.148 0.000 0.891 210 L HN 0.233 nan 8.230 nan 0.000 0.432 211 L N -1.379 119.876 121.223 0.054 0.000 2.313 211 L HA -0.061 4.278 4.340 -0.002 0.000 0.214 211 L C 2.229 179.001 176.870 -0.164 0.000 1.119 211 L CA 1.076 55.899 54.840 -0.028 0.000 0.809 211 L CB -0.213 41.862 42.059 0.027 0.000 0.933 211 L HN 0.450 nan 8.230 nan 0.000 0.449 212 S N -2.605 112.973 115.700 -0.203 0.000 2.631 212 S HA 0.243 4.713 4.470 -0.002 0.000 0.246 212 S C 1.545 176.091 174.600 -0.091 0.000 1.068 212 S CA 0.473 58.455 58.200 -0.364 0.000 0.995 212 S CB 1.115 63.704 63.200 -1.018 0.000 0.944 212 S HN 0.357 nan 8.310 nan 0.000 0.529 213 G N 1.617 110.436 108.800 0.033 0.000 2.245 213 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.264 213 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.264 213 G C 0.392 175.241 174.900 -0.086 0.000 0.985 213 G CA 0.254 45.346 45.100 -0.012 0.000 0.625 213 G HN 1.409 nan 8.290 nan 0.000 0.536 214 A N -0.427 122.294 122.820 -0.166 0.000 2.264 214 A HA 0.847 5.166 4.320 -0.002 0.000 0.304 214 A C 0.476 178.145 177.584 0.141 0.000 1.100 214 A CA 0.830 52.734 52.037 -0.222 0.000 0.839 214 A CB 1.359 19.972 19.000 -0.644 0.000 1.121 214 A HN 1.480 nan 8.150 nan 0.000 0.496 215 S N 0.265 115.973 115.700 0.013 0.000 2.482 215 S HA 0.600 5.069 4.470 -0.002 0.000 0.303 215 S C -1.753 172.597 174.600 -0.416 0.000 1.091 215 S CA -1.611 56.526 58.200 -0.105 0.000 1.057 215 S CB 1.322 64.446 63.200 -0.127 0.000 1.031 215 S HN 0.487 nan 8.310 nan 0.000 0.485 216 P HA 0.043 nan 4.420 nan 0.000 0.217 216 P C 0.490 177.176 177.300 -1.024 0.000 1.151 216 P CA 1.217 63.427 63.100 -1.482 0.000 0.828 216 P CB 0.001 30.343 31.700 -2.263 0.000 0.788 217 F N -1.878 117.904 119.950 -0.281 0.000 2.724 217 F HA 0.259 4.785 4.527 -0.002 0.000 0.306 217 F C 1.077 176.812 175.800 -0.108 0.000 1.100 217 F CA -0.778 57.142 58.000 -0.133 0.000 1.255 217 F CB -0.679 38.283 39.000 -0.062 0.000 1.072 217 F HN -0.225 nan 8.300 nan 0.000 0.589 218 L N 1.595 122.801 121.223 -0.028 0.000 2.534 218 L HA 0.431 4.770 4.340 -0.002 0.000 0.271 218 L C 0.586 177.447 176.870 -0.014 0.000 1.178 218 L CA 0.151 54.969 54.840 -0.037 0.000 0.907 218 L CB -0.197 41.809 42.059 -0.088 0.000 1.164 218 L HN 0.166 nan 8.230 nan 0.000 0.482 219 G N 2.861 111.663 108.800 0.003 0.000 2.753 219 G HA2 0.200 4.159 3.960 -0.002 0.000 0.285 219 G HA3 0.200 4.159 3.960 -0.002 0.000 0.285 219 G C 0.080 174.981 174.900 0.002 0.000 1.344 219 G CA 0.051 45.156 45.100 0.008 0.000 1.050 219 G HN 0.673 nan 8.290 nan 0.000 0.532 220 D N -1.456 118.947 120.400 0.006 0.000 2.219 220 D HA 0.032 4.671 4.640 -0.002 0.000 0.205 220 D C 1.378 177.678 176.300 0.001 0.000 0.970 220 D CA 1.659 55.661 54.000 0.004 0.000 0.851 220 D CB 0.200 41.004 40.800 0.007 0.000 0.943 220 D HN 0.515 nan 8.370 nan 0.000 0.488 221 T N -4.391 110.163 114.554 0.000 0.000 2.841 221 T HA 0.229 4.578 4.350 -0.002 0.000 0.296 221 T C 0.645 175.342 174.700 -0.005 0.000 1.166 221 T CA -0.800 61.298 62.100 -0.003 0.000 1.007 221 T CB 1.558 70.424 68.868 -0.003 0.000 1.253 221 T HN -0.112 nan 8.240 nan 0.000 0.511 222 K N 0.194 120.589 120.400 -0.008 0.000 2.103 222 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 222 K C 2.196 178.786 176.600 -0.017 0.000 1.048 222 K CA 1.946 58.225 56.287 -0.013 0.000 0.930 222 K CB -0.260 32.231 32.500 -0.015 0.000 0.716 222 K HN 0.711 nan 8.250 nan 0.000 0.444 223 Q N 0.693 120.484 119.800 -0.016 0.000 2.045 223 Q HA -0.256 4.083 4.340 -0.002 0.000 0.206 223 Q C 1.694 177.686 176.000 -0.013 0.000 0.991 223 Q CA 2.234 58.026 55.803 -0.018 0.000 0.851 223 Q CB -0.053 28.676 28.738 -0.015 0.000 0.911 223 Q HN 0.483 nan 8.270 nan 0.000 0.418 224 E N -0.495 119.702 120.200 -0.004 0.000 2.051 224 E HA -0.154 4.196 4.350 -0.002 0.000 0.192 224 E C 2.100 178.708 176.600 0.015 0.000 0.991 224 E CA 1.696 58.100 56.400 0.007 0.000 0.799 224 E CB -0.077 29.630 29.700 0.011 0.000 0.748 224 E HN 0.421 nan 8.360 nan 0.000 0.449 225 T N 1.952 116.513 114.554 0.011 0.000 2.635 225 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 225 T C 1.973 176.671 174.700 -0.003 0.000 1.040 225 T CA 1.110 63.223 62.100 0.021 0.000 1.156 225 T CB -0.348 68.522 68.868 0.004 0.000 0.863 225 T HN 0.098 nan 8.240 nan 0.000 0.430 226 L N 0.684 121.887 121.223 -0.033 0.000 2.042 226 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 226 L C 3.078 179.909 176.870 -0.065 0.000 1.076 226 L CA 1.331 56.130 54.840 -0.068 0.000 0.749 226 L CB -0.783 41.234 42.059 -0.070 0.000 0.893 226 L HN 0.277 nan 8.230 nan 0.000 0.432 227 A N 0.306 123.107 122.820 -0.031 0.000 1.898 227 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 227 A C 2.057 179.644 177.584 0.003 0.000 1.181 227 A CA 1.787 53.813 52.037 -0.019 0.000 0.620 227 A CB -0.533 18.464 19.000 -0.005 0.000 0.819 227 A HN 0.429 nan 8.150 nan 0.000 0.442 228 N N 0.395 119.122 118.700 0.044 0.000 2.069 228 N HA -0.140 4.599 4.740 -0.002 0.000 0.191 228 N C 1.653 177.209 175.510 0.076 0.000 1.031 228 N CA 1.750 54.883 53.050 0.139 0.000 0.852 228 N CB -0.551 38.081 38.487 0.241 0.000 1.018 228 N HN 0.581 nan 8.380 nan 0.000 0.423 229 I N 0.902 121.395 120.570 -0.128 0.000 2.179 229 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 229 I C 2.295 178.237 176.117 -0.293 0.000 1.088 229 I CA 1.606 62.636 61.300 -0.449 0.000 1.357 229 I CB -0.707 37.046 38.000 -0.410 0.000 1.051 229 I HN 0.276 nan 8.210 nan 0.000 0.409 230 T N -2.062 112.380 114.554 -0.187 0.000 2.915 230 T HA -0.091 4.258 4.350 -0.002 0.000 0.269 230 T C 1.709 176.365 174.700 -0.073 0.000 1.071 230 T CA 1.140 63.148 62.100 -0.153 0.000 1.132 230 T CB -0.511 68.282 68.868 -0.125 0.000 0.878 230 T HN 0.433 nan 8.240 nan 0.000 0.479 231 S N 0.779 116.465 115.700 -0.022 0.000 2.575 231 S HA 0.259 4.728 4.470 -0.002 0.000 0.215 231 S C 0.855 175.513 174.600 0.096 0.000 0.966 231 S CA -0.018 58.199 58.200 0.028 0.000 0.911 231 S CB -0.610 62.609 63.200 0.032 0.000 0.780 231 S HN 0.516 nan 8.310 nan 0.000 0.514 232 V N 1.177 121.177 119.914 0.143 0.000 5.578 232 V HA -0.206 3.913 4.120 -0.002 0.000 0.275 232 V C 0.220 176.564 176.094 0.417 0.000 0.642 232 V CA 0.983 63.507 62.300 0.373 0.000 0.613 232 V CB -3.052 28.990 31.823 0.364 0.000 0.301 232 V HN 0.630 nan 8.190 nan 0.000 0.782 233 S N 1.982 117.913 115.700 0.385 0.000 2.409 233 S HA 0.667 5.136 4.470 -0.002 0.000 0.308 233 S C -0.381 174.365 174.600 0.243 0.000 1.080 233 S CA -0.329 57.999 58.200 0.213 0.000 1.081 233 S CB 0.394 63.673 63.200 0.132 0.000 1.009 233 S HN 0.889 nan 8.310 nan 0.000 0.502 234 Y N 0.395 120.638 120.300 -0.096 0.000 2.644 234 Y HA 0.840 5.389 4.550 -0.002 0.000 0.338 234 Y C -0.999 174.717 175.900 -0.306 0.000 1.119 234 Y CA -1.533 56.350 58.100 -0.362 0.000 1.060 234 Y CB 0.949 38.911 38.460 -0.830 0.000 1.294 234 Y HN 0.474 nan 8.280 nan 0.000 0.472 235 D N -0.296 119.941 120.400 -0.271 0.000 2.652 235 D HA 0.394 5.033 4.640 -0.002 0.000 0.285 235 D C -1.665 174.438 176.300 -0.328 0.000 1.173 235 D CA -0.724 53.053 54.000 -0.373 0.000 0.981 235 D CB 1.054 41.756 40.800 -0.164 0.000 1.440 235 D HN 0.361 nan 8.370 nan 0.000 0.485 236 F N 0.357 120.228 119.950 -0.131 0.000 2.550 236 F HA 0.242 4.768 4.527 -0.001 0.000 0.312 236 F C 0.207 176.006 175.800 -0.001 0.000 1.256 236 F CA -1.008 56.754 58.000 -0.396 0.000 1.182 236 F CB -0.017 38.658 39.000 -0.541 0.000 1.383 236 F HN 0.206 nan 8.300 nan 0.000 0.541 237 D N 1.386 121.991 120.400 0.343 0.000 2.533 237 D HA -0.085 4.554 4.640 -0.002 0.000 0.236 237 D C 1.390 177.878 176.300 0.313 0.000 1.137 237 D CA 0.599 54.783 54.000 0.307 0.000 0.867 237 D CB 1.019 42.031 40.800 0.353 0.000 1.170 237 D HN 0.298 nan 8.370 nan 0.000 0.474 238 E N 3.092 123.378 120.200 0.142 0.000 2.209 238 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 238 E C 1.457 178.033 176.600 -0.039 0.000 0.993 238 E CA 0.618 57.058 56.400 0.066 0.000 0.819 238 E CB -0.023 29.678 29.700 0.001 0.000 0.745 238 E HN 0.750 nan 8.360 nan 0.000 0.477 239 E N -0.453 119.656 120.200 -0.151 0.000 2.147 239 E HA -0.200 4.150 4.350 -0.002 0.000 0.199 239 E C 1.312 177.598 176.600 -0.523 0.000 1.005 239 E CA 1.240 57.371 56.400 -0.448 0.000 0.810 239 E CB -0.039 29.190 29.700 -0.785 0.000 0.736 239 E HN 0.280 nan 8.360 nan 0.000 0.460 240 F N -2.357 117.630 119.950 0.062 0.000 2.694 240 F HA 0.185 4.711 4.527 -0.002 0.000 0.292 240 F C 1.000 176.595 175.800 -0.342 0.000 1.121 240 F CA -0.222 57.715 58.000 -0.105 0.000 1.352 240 F CB 0.566 39.513 39.000 -0.088 0.000 1.107 240 F HN -0.078 nan 8.300 nan 0.000 0.597 241 F N -0.506 119.516 119.950 0.120 0.000 2.735 241 F HA 0.122 4.648 4.527 -0.002 0.000 0.308 241 F C 2.061 177.839 175.800 -0.037 0.000 1.112 241 F CA -0.230 57.793 58.000 0.039 0.000 1.235 241 F CB -0.113 38.914 39.000 0.046 0.000 1.027 241 F HN -0.131 nan 8.300 nan 0.000 0.528 242 S N -1.105 114.596 115.700 0.002 0.000 2.442 242 S HA -0.185 4.284 4.470 -0.002 0.000 0.236 242 S C 1.487 175.942 174.600 -0.241 0.000 1.007 242 S CA 1.248 59.359 58.200 -0.148 0.000 0.965 242 S CB -0.557 62.483 63.200 -0.267 0.000 0.773 242 S HN 0.450 nan 8.310 nan 0.000 0.504 243 H N 0.952 120.021 119.070 -0.003 0.000 2.553 243 H HA 0.242 4.797 4.556 -0.002 0.000 0.265 243 H C 0.042 175.370 175.328 -0.000 0.000 0.964 243 H CA 0.568 56.611 56.048 -0.008 0.000 1.156 243 H CB -0.054 29.695 29.762 -0.022 0.000 1.411 243 H HN 0.377 nan 8.280 nan 0.000 0.558 244 T N 1.982 116.593 114.554 0.094 0.000 2.856 244 T HA 0.190 4.539 4.350 -0.002 0.000 0.292 244 T C 0.693 175.389 174.700 -0.007 0.000 0.980 244 T CA -0.569 61.565 62.100 0.057 0.000 1.091 244 T CB 1.624 70.558 68.868 0.111 0.000 0.936 244 T HN 0.276 nan 8.240 nan 0.000 0.503 245 S N 1.712 117.400 115.700 -0.020 0.000 2.593 245 S HA 0.141 4.610 4.470 -0.002 0.000 0.269 245 S C 1.273 175.795 174.600 -0.130 0.000 1.334 245 S CA -0.562 57.618 58.200 -0.033 0.000 1.015 245 S CB 0.920 64.148 63.200 0.045 0.000 0.912 245 S HN 0.715 nan 8.310 nan 0.000 0.541 246 E N 1.275 121.422 120.200 -0.089 0.000 2.077 246 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 246 E C 1.629 178.162 176.600 -0.112 0.000 0.989 246 E CA 1.420 57.753 56.400 -0.111 0.000 0.800 246 E CB -0.715 28.956 29.700 -0.048 0.000 0.746 246 E HN 0.759 nan 8.360 nan 0.000 0.452 247 L N -0.104 121.092 121.223 -0.045 0.000 2.043 247 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 247 L C 2.492 179.220 176.870 -0.237 0.000 1.075 247 L CA 1.563 56.431 54.840 0.045 0.000 0.752 247 L CB -0.566 41.628 42.059 0.224 0.000 0.891 247 L HN 0.222 nan 8.230 nan 0.000 0.432 248 A N -0.349 122.033 122.820 -0.730 0.000 1.930 248 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 248 A C 2.301 179.464 177.584 -0.702 0.000 1.175 248 A CA 1.454 52.620 52.037 -1.451 0.000 0.627 248 A CB -0.303 17.851 19.000 -1.411 0.000 0.815 248 A HN 0.320 nan 8.150 nan 0.000 0.443 249 K N -0.535 119.536 120.400 -0.548 0.000 2.147 249 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 249 K C 1.707 178.160 176.600 -0.245 0.000 1.049 249 K CA 1.522 57.421 56.287 -0.646 0.000 0.936 249 K CB -0.195 31.744 32.500 -0.935 0.000 0.722 249 K HN 0.586 nan 8.250 nan 0.000 0.446 250 D N 0.373 120.705 120.400 -0.114 0.000 2.097 250 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 250 D C 1.672 178.011 176.300 0.066 0.000 0.984 250 D CA 0.797 54.842 54.000 0.074 0.000 0.826 250 D CB -0.051 40.874 40.800 0.209 0.000 0.973 250 D HN 0.132 nan 8.370 nan 0.000 0.460 251 F N 0.730 120.494 119.950 -0.310 0.000 2.065 251 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 251 F C 2.003 177.679 175.800 -0.206 0.000 1.112 251 F CA 1.603 59.271 58.000 -0.553 0.000 1.212 251 F CB -0.204 38.455 39.000 -0.568 0.000 0.975 251 F HN 0.014 nan 8.300 nan 0.000 0.476 252 I N 0.002 120.522 120.570 -0.084 0.000 2.226 252 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 252 I C 2.644 178.732 176.117 -0.049 0.000 1.100 252 I CA 1.468 62.731 61.300 -0.062 0.000 1.374 252 I CB -0.556 37.555 38.000 0.185 0.000 1.057 252 I HN 0.091 nan 8.210 nan 0.000 0.413 253 R N 1.325 121.899 120.500 0.124 0.000 2.127 253 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 253 R C 1.977 178.323 176.300 0.076 0.000 1.134 253 R CA 1.441 57.656 56.100 0.192 0.000 0.975 253 R CB 0.016 30.473 30.300 0.261 0.000 0.865 253 R HN 0.303 nan 8.270 nan 0.000 0.447 254 K N -0.203 120.198 120.400 0.001 0.000 2.418 254 K HA 0.022 4.342 4.320 -0.002 0.000 0.195 254 K C 1.708 178.274 176.600 -0.056 0.000 1.035 254 K CA 0.427 56.716 56.287 0.003 0.000 1.003 254 K CB 0.288 32.812 32.500 0.040 0.000 0.793 254 K HN 0.208 nan 8.250 nan 0.000 0.494 255 L N 0.219 121.342 121.223 -0.167 0.000 2.253 255 L HA 0.052 4.391 4.340 -0.002 0.000 0.205 255 L C 0.888 177.669 176.870 -0.148 0.000 1.078 255 L CA 0.387 55.123 54.840 -0.174 0.000 0.805 255 L CB 0.112 41.977 42.059 -0.324 0.000 0.963 255 L HN 0.063 nan 8.230 nan 0.000 0.459 256 L N 2.753 123.811 121.223 -0.274 0.000 2.536 256 L HA 0.211 4.550 4.340 -0.002 0.000 0.242 256 L C -0.544 176.332 176.870 0.010 0.000 1.280 256 L CA -0.427 54.102 54.840 -0.519 0.000 1.221 256 L CB -0.193 41.396 42.059 -0.784 0.000 1.449 256 L HN 0.007 nan 8.230 nan 0.000 0.405 257 V N -2.576 117.488 119.914 0.250 0.000 2.735 257 V HA 0.383 4.502 4.120 -0.002 0.000 0.310 257 V C 0.769 177.097 176.094 0.390 0.000 1.061 257 V CA -0.993 61.490 62.300 0.306 0.000 0.913 257 V CB 2.389 34.320 31.823 0.180 0.000 1.005 257 V HN 0.378 nan 8.190 nan 0.000 0.428 258 K N 1.737 122.297 120.400 0.266 0.000 2.002 258 K HA -0.059 4.260 4.320 -0.002 0.000 0.209 258 K C 0.994 177.624 176.600 0.050 0.000 1.048 258 K CA 1.533 57.882 56.287 0.103 0.000 0.930 258 K CB 0.077 32.603 32.500 0.044 0.000 0.714 258 K HN 0.926 nan 8.250 nan 0.000 0.438 259 E N 1.083 121.322 120.200 0.066 0.000 2.328 259 E HA -0.058 4.291 4.350 -0.002 0.000 0.265 259 E C 0.628 177.260 176.600 0.053 0.000 1.057 259 E CA -0.019 56.406 56.400 0.041 0.000 0.916 259 E CB 0.892 30.618 29.700 0.043 0.000 0.993 259 E HN 0.395 nan 8.360 nan 0.000 0.446 260 T N 2.574 117.147 114.554 0.031 0.000 2.759 260 T HA -0.203 4.146 4.350 -0.002 0.000 0.269 260 T C 1.585 176.317 174.700 0.053 0.000 1.042 260 T CA 0.959 63.085 62.100 0.044 0.000 1.140 260 T CB -0.045 68.838 68.868 0.024 0.000 0.864 260 T HN 0.466 nan 8.240 nan 0.000 0.455 261 R N 1.134 121.659 120.500 0.041 0.000 2.148 261 R HA 0.088 4.427 4.340 -0.002 0.000 0.227 261 R C 2.538 178.869 176.300 0.052 0.000 1.103 261 R CA 1.096 57.221 56.100 0.042 0.000 0.983 261 R CB -0.101 30.218 30.300 0.032 0.000 0.874 261 R HN 0.477 nan 8.270 nan 0.000 0.451 262 K N 0.050 120.484 120.400 0.058 0.000 2.314 262 K HA 0.014 4.333 4.320 -0.002 0.000 0.198 262 K C 0.905 177.552 176.600 0.077 0.000 1.045 262 K CA -0.079 56.247 56.287 0.065 0.000 0.988 262 K CB 0.186 32.725 32.500 0.066 0.000 0.783 262 K HN -0.011 nan 8.250 nan 0.000 0.484 263 R N 1.918 122.471 120.500 0.088 0.000 2.623 263 R HA 0.044 4.383 4.340 -0.002 0.000 0.271 263 R C -0.317 176.032 176.300 0.082 0.000 1.043 263 R CA -0.100 56.059 56.100 0.097 0.000 1.083 263 R CB 0.302 30.680 30.300 0.130 0.000 0.974 263 R HN 0.039 nan 8.270 nan 0.000 0.436 264 L N 3.951 125.213 121.223 0.064 0.000 2.490 264 L HA 0.031 4.370 4.340 -0.002 0.000 0.274 264 L C 1.128 178.051 176.870 0.087 0.000 1.201 264 L CA 0.058 54.939 54.840 0.069 0.000 0.869 264 L CB 0.568 42.650 42.059 0.039 0.000 1.123 264 L HN 0.836 nan 8.230 nan 0.000 0.484 265 T N -0.477 114.138 114.554 0.102 0.000 2.754 265 T HA 0.089 4.438 4.350 -0.002 0.000 0.286 265 T C 1.102 175.884 174.700 0.138 0.000 0.997 265 T CA -0.645 61.530 62.100 0.125 0.000 0.982 265 T CB 1.121 70.056 68.868 0.112 0.000 1.027 265 T HN 0.456 nan 8.240 nan 0.000 0.529 266 I N 1.363 122.034 120.570 0.169 0.000 2.286 266 I HA -0.116 4.053 4.170 -0.002 0.000 0.248 266 I C 2.445 178.635 176.117 0.123 0.000 1.115 266 I CA 1.573 62.950 61.300 0.127 0.000 1.392 266 I CB -0.820 37.223 38.000 0.071 0.000 1.065 266 I HN 0.744 nan 8.210 nan 0.000 0.418 267 Q N 0.233 120.105 119.800 0.119 0.000 2.119 267 Q HA -0.176 4.164 4.340 -0.002 0.000 0.201 267 Q C 2.098 178.174 176.000 0.128 0.000 0.972 267 Q CA 1.837 57.706 55.803 0.110 0.000 0.847 267 Q CB -0.489 28.305 28.738 0.093 0.000 0.903 267 Q HN 0.562 nan 8.270 nan 0.000 0.433 268 E N 0.671 120.951 120.200 0.134 0.000 2.072 268 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 268 E C 2.013 178.749 176.600 0.228 0.000 0.985 268 E CA 0.893 57.387 56.400 0.157 0.000 0.801 268 E CB -0.215 29.567 29.700 0.137 0.000 0.750 268 E HN 0.424 nan 8.360 nan 0.000 0.452 269 A N 1.190 124.147 122.820 0.228 0.000 1.902 269 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 269 A C 2.176 180.000 177.584 0.399 0.000 1.181 269 A CA 1.060 53.310 52.037 0.356 0.000 0.623 269 A CB -0.613 18.552 19.000 0.276 0.000 0.818 269 A HN 0.143 nan 8.150 nan 0.000 0.443 270 L N -1.327 120.044 121.223 0.246 0.000 2.141 270 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 270 L C 2.541 179.510 176.870 0.165 0.000 1.094 270 L CA 1.174 56.122 54.840 0.180 0.000 0.763 270 L CB -0.236 41.897 42.059 0.123 0.000 0.908 270 L HN 0.322 nan 8.230 nan 0.000 0.437 271 R N -1.932 118.675 120.500 0.179 0.000 2.310 271 R HA 0.027 4.366 4.340 -0.002 0.000 0.202 271 R C 0.652 177.056 176.300 0.174 0.000 0.933 271 R CA -0.195 55.989 56.100 0.141 0.000 1.054 271 R CB -0.142 30.224 30.300 0.109 0.000 0.985 271 R HN 0.239 nan 8.270 nan 0.000 0.489 272 H N 2.529 121.714 119.070 0.192 0.000 2.928 272 H HA 0.018 4.573 4.556 -0.002 0.000 0.338 272 H C -1.593 173.843 175.328 0.181 0.000 1.047 272 H CA -1.414 54.777 56.048 0.239 0.000 1.435 272 H CB 1.445 31.475 29.762 0.447 0.000 1.428 272 H HN -0.110 nan 8.280 nan 0.000 0.590 273 P HA -0.155 nan 4.420 nan 0.000 0.221 273 P C 1.496 178.913 177.300 0.194 0.000 1.145 273 P CA 0.926 64.022 63.100 -0.007 0.000 0.795 273 P CB -0.155 31.489 31.700 -0.094 0.000 0.775 274 W N 0.739 122.190 121.300 0.253 0.000 2.388 274 W HA -0.087 4.573 4.660 -0.001 0.000 0.294 274 W C 1.842 178.338 176.519 -0.039 0.000 1.212 274 W CA 1.030 58.440 57.345 0.108 0.000 1.271 274 W CB -0.498 29.010 29.460 0.080 0.000 1.126 274 W HN -0.232 nan 8.180 nan 0.000 0.535 275 I N -0.746 119.806 120.570 -0.030 0.000 2.400 275 I HA -0.028 4.141 4.170 -0.002 0.000 0.248 275 I C 0.529 176.569 176.117 -0.128 0.000 1.109 275 I CA 1.199 62.363 61.300 -0.226 0.000 1.425 275 I CB -1.549 36.390 38.000 -0.102 0.000 1.094 275 I HN -0.255 nan 8.210 nan 0.000 0.425 276 T N 3.711 118.254 114.554 -0.017 0.000 3.241 276 T HA 0.330 4.679 4.350 -0.002 0.000 0.387 276 T C -2.465 172.233 174.700 -0.003 0.000 1.451 276 T CA -1.154 60.937 62.100 -0.014 0.000 1.363 276 T CB 1.301 70.180 68.868 0.018 0.000 1.074 276 T HN -0.087 nan 8.240 nan 0.000 0.598 277 P HA 0.062 nan 4.420 nan 0.000 0.266 277 P C 1.223 178.521 177.300 -0.004 0.000 1.195 277 P CA -0.308 62.789 63.100 -0.005 0.000 0.768 277 P CB 0.714 32.404 31.700 -0.016 0.000 0.838 278 V N -0.994 118.921 119.914 0.000 0.000 3.354 278 V HA 0.134 4.253 4.120 -0.002 0.000 0.258 278 V C 0.215 176.309 176.094 -0.000 0.000 1.159 278 V CA 0.952 63.252 62.300 -0.000 0.000 1.125 278 V CB -0.909 30.914 31.823 -0.001 0.000 0.774 278 V HN 0.567 nan 8.190 nan 0.000 0.464 279 D N -2.393 118.007 120.400 0.001 0.000 2.583 279 D HA 0.301 4.940 4.640 -0.002 0.000 0.248 279 D C 0.208 176.507 176.300 -0.000 0.000 1.209 279 D CA -0.696 53.305 54.000 0.001 0.000 0.848 279 D CB 0.423 41.225 40.800 0.003 0.000 1.431 279 D HN -0.204 nan 8.370 nan 0.000 0.436 280 N N -0.245 118.454 118.700 -0.002 0.000 2.309 280 N HA -0.113 4.626 4.740 -0.002 0.000 0.182 280 N C 1.267 176.777 175.510 0.001 0.000 1.018 280 N CA 1.042 54.090 53.050 -0.003 0.000 0.876 280 N CB -0.171 38.313 38.487 -0.005 0.000 0.972 280 N HN 0.427 nan 8.380 nan 0.000 0.434 281 Q N 0.885 120.688 119.800 0.005 0.000 2.061 281 Q HA -0.083 4.256 4.340 -0.002 0.000 0.204 281 Q C 2.003 178.013 176.000 0.017 0.000 0.984 281 Q CA 1.388 57.197 55.803 0.010 0.000 0.846 281 Q CB -0.254 28.490 28.738 0.011 0.000 0.902 281 Q HN 0.516 nan 8.270 nan 0.000 0.421 282 Q N -0.547 119.265 119.800 0.020 0.000 2.119 282 Q HA -0.051 4.288 4.340 -0.002 0.000 0.201 282 Q C 2.070 178.087 176.000 0.029 0.000 0.972 282 Q CA 1.207 57.032 55.803 0.035 0.000 0.847 282 Q CB -0.235 28.526 28.738 0.039 0.000 0.903 282 Q HN 0.427 nan 8.270 nan 0.000 0.433 283 A N 0.764 123.589 122.820 0.008 0.000 1.933 283 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 283 A C 2.053 179.634 177.584 -0.005 0.000 1.175 283 A CA 1.306 53.337 52.037 -0.010 0.000 0.628 283 A CB -0.439 18.548 19.000 -0.021 0.000 0.814 283 A HN 0.277 nan 8.150 nan 0.000 0.444 284 M N -0.844 118.757 119.600 0.003 0.000 2.086 284 M HA -0.127 4.352 4.480 -0.002 0.000 0.261 284 M C 2.104 178.414 176.300 0.017 0.000 1.067 284 M CA 1.418 56.721 55.300 0.005 0.000 1.116 284 M CB -0.487 32.116 32.600 0.005 0.000 1.348 284 M HN 0.227 nan 8.290 nan 0.000 0.407 285 V N 0.353 120.284 119.914 0.030 0.000 2.332 285 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 285 V C 2.413 178.547 176.094 0.066 0.000 1.055 285 V CA 2.095 64.423 62.300 0.046 0.000 1.038 285 V CB -0.854 31.002 31.823 0.055 0.000 0.651 285 V HN 0.478 nan 8.190 nan 0.000 0.450 286 R N -0.021 120.520 120.500 0.069 0.000 2.073 286 R HA -0.138 4.201 4.340 -0.002 0.000 0.229 286 R C 2.526 178.846 176.300 0.033 0.000 1.120 286 R CA 1.553 57.703 56.100 0.084 0.000 0.967 286 R CB -0.255 30.067 30.300 0.036 0.000 0.862 286 R HN 0.403 nan 8.270 nan 0.000 0.436 287 R N 0.563 121.064 120.500 0.002 0.000 2.120 287 R HA -0.132 4.207 4.340 -0.002 0.000 0.234 287 R C 1.360 177.660 176.300 0.001 0.000 1.123 287 R CA 1.935 58.027 56.100 -0.013 0.000 0.975 287 R CB 0.068 30.356 30.300 -0.020 0.000 0.866 287 R HN 0.371 nan 8.270 nan 0.000 0.446 288 E N -0.396 119.813 120.200 0.016 0.000 2.385 288 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 288 E C -0.214 176.405 176.600 0.032 0.000 1.013 288 E CA 0.019 56.430 56.400 0.018 0.000 0.866 288 E CB 0.533 30.245 29.700 0.020 0.000 0.832 288 E HN 0.107 nan 8.360 nan 0.000 0.500 289 S N 1.355 117.085 115.700 0.050 0.000 2.528 289 S HA 0.218 4.687 4.470 -0.002 0.000 0.277 289 S C 0.038 174.667 174.600 0.048 0.000 1.297 289 S CA -0.662 57.580 58.200 0.070 0.000 1.052 289 S CB 1.195 64.460 63.200 0.109 0.000 0.917 289 S HN 0.133 nan 8.310 nan 0.000 0.492 290 V N 1.368 121.298 119.914 0.027 0.000 2.919 290 V HA 0.730 4.849 4.120 -0.002 0.000 0.316 290 V C -0.163 175.891 176.094 -0.066 0.000 1.077 290 V CA -0.958 61.317 62.300 -0.042 0.000 0.977 290 V CB 1.465 33.222 31.823 -0.110 0.000 1.039 290 V HN 0.481 nan 8.190 nan 0.000 0.441 291 V N 2.645 122.497 119.914 -0.103 0.000 2.546 291 V HA 0.286 4.405 4.120 -0.002 0.000 0.284 291 V C 0.639 176.604 176.094 -0.215 0.000 1.050 291 V CA -0.381 61.842 62.300 -0.128 0.000 0.981 291 V CB 1.145 32.880 31.823 -0.147 0.000 0.990 291 V HN 0.987 nan 8.190 nan 0.000 0.474 292 N N 3.963 122.539 118.700 -0.206 0.000 2.406 292 N HA 0.026 4.765 4.740 -0.002 0.000 0.269 292 N C 0.639 176.115 175.510 -0.057 0.000 1.210 292 N CA -0.204 52.736 53.050 -0.184 0.000 0.966 292 N CB 0.825 39.290 38.487 -0.037 0.000 1.293 292 N HN 0.545 nan 8.380 nan 0.000 0.491 293 L N 3.139 124.314 121.223 -0.079 0.000 2.201 293 L HA -0.024 4.315 4.340 -0.002 0.000 0.212 293 L C 2.009 178.919 176.870 0.066 0.000 1.105 293 L CA 1.334 56.164 54.840 -0.016 0.000 0.775 293 L CB -0.400 41.614 42.059 -0.075 0.000 0.913 293 L HN 0.495 nan 8.230 nan 0.000 0.440 294 E N -0.764 119.453 120.200 0.028 0.000 2.072 294 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 294 E C 1.948 178.592 176.600 0.075 0.000 0.985 294 E CA 1.021 57.448 56.400 0.045 0.000 0.801 294 E CB -0.260 29.454 29.700 0.023 0.000 0.750 294 E HN 0.468 nan 8.360 nan 0.000 0.452 295 N N 0.172 118.927 118.700 0.091 0.000 2.188 295 N HA -0.142 4.597 4.740 -0.002 0.000 0.184 295 N C 1.611 177.183 175.510 0.102 0.000 1.018 295 N CA 0.682 53.803 53.050 0.117 0.000 0.858 295 N CB -0.315 38.279 38.487 0.178 0.000 0.989 295 N HN 0.056 nan 8.380 nan 0.000 0.426 296 F N 1.489 121.422 119.950 -0.028 0.000 2.095 296 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 296 F C 2.542 178.340 175.800 -0.003 0.000 1.104 296 F CA 1.643 59.607 58.000 -0.061 0.000 1.232 296 F CB -0.317 38.594 39.000 -0.148 0.000 0.987 296 F HN -0.002 nan 8.300 nan 0.000 0.475 297 R N 0.679 121.268 120.500 0.148 0.000 2.066 297 R HA -0.208 4.131 4.340 -0.002 0.000 0.232 297 R C 2.446 178.769 176.300 0.038 0.000 1.131 297 R CA 1.924 58.086 56.100 0.104 0.000 0.955 297 R CB -0.462 29.913 30.300 0.126 0.000 0.851 297 R HN 0.342 nan 8.270 nan 0.000 0.432 298 K N -0.065 120.354 120.400 0.032 0.000 2.097 298 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 298 K C 2.073 178.670 176.600 -0.005 0.000 1.049 298 K CA 1.498 57.799 56.287 0.023 0.000 0.933 298 K CB 0.131 32.654 32.500 0.039 0.000 0.717 298 K HN 0.239 nan 8.250 nan 0.000 0.442 299 Q N -0.707 119.070 119.800 -0.038 0.000 2.137 299 Q HA -0.162 4.177 4.340 -0.002 0.000 0.198 299 Q C 1.913 177.865 176.000 -0.080 0.000 0.960 299 Q CA 1.160 56.926 55.803 -0.061 0.000 0.847 299 Q CB -0.240 28.449 28.738 -0.082 0.000 0.915 299 Q HN 0.446 nan 8.270 nan 0.000 0.448 300 Y N 1.311 121.442 120.300 -0.281 0.000 2.200 300 Y HA -0.178 4.371 4.550 -0.001 0.000 0.290 300 Y C 2.209 178.052 175.900 -0.095 0.000 1.137 300 Y CA 0.922 58.877 58.100 -0.242 0.000 1.163 300 Y CB -0.200 38.010 38.460 -0.416 0.000 0.988 300 Y HN -0.191 nan 8.280 nan 0.000 0.518 301 V N 0.822 120.696 119.914 -0.067 0.000 2.392 301 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 301 V C 2.353 178.370 176.094 -0.129 0.000 1.059 301 V CA 2.276 64.517 62.300 -0.098 0.000 1.051 301 V CB -0.596 31.225 31.823 -0.002 0.000 0.658 301 V HN 0.353 nan 8.190 nan 0.000 0.455 302 R N -0.031 120.410 120.500 -0.098 0.000 2.115 302 R HA -0.027 4.312 4.340 -0.002 0.000 0.230 302 R C 1.545 177.784 176.300 -0.101 0.000 1.111 302 R CA 0.730 56.784 56.100 -0.076 0.000 0.976 302 R CB -0.203 30.071 30.300 -0.042 0.000 0.870 302 R HN 0.480 nan 8.270 nan 0.000 0.445 303 R N 0.960 121.367 120.500 -0.156 0.000 4.624 303 R HA 0.150 4.489 4.340 -0.002 0.000 0.214 303 R C 0.386 176.542 176.300 -0.240 0.000 2.026 303 R CA 0.090 56.089 56.100 -0.169 0.000 1.676 303 R CB -0.163 30.040 30.300 -0.160 0.000 1.291 303 R HN 0.134 nan 8.270 nan 0.000 0.739 304 R N 0.000 120.396 120.500 -0.174 0.000 2.786 304 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 304 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 304 R CB 0.000 30.180 30.300 -0.200 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535