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 2cke_1_B 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 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 0.000 176.514 176.600 -0.143 0.000 1.382 2 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 2 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 3 P HA 0.254 nan 4.420 nan 0.000 0.275 3 P C -0.519 176.716 177.300 -0.109 0.000 1.228 3 P CA -0.005 62.952 63.100 -0.239 0.000 0.786 3 P CB 0.112 31.711 31.700 -0.169 0.000 0.927 4 F N 0.515 120.390 119.950 -0.126 0.000 2.459 4 F HA 0.210 4.733 4.527 -0.007 0.000 0.346 4 F C 1.409 177.089 175.800 -0.199 0.000 1.128 4 F CA -0.650 57.251 58.000 -0.165 0.000 1.268 4 F CB -0.017 38.915 39.000 -0.113 0.000 1.161 4 F HN 0.077 nan 8.300 nan 0.000 0.583 5 K N 2.173 122.490 120.400 -0.137 0.000 2.298 5 K HA 0.123 4.439 4.320 -0.006 0.000 0.280 5 K C 0.327 176.891 176.600 -0.060 0.000 1.032 5 K CA -0.196 55.931 56.287 -0.267 0.000 0.958 5 K CB 0.742 32.774 32.500 -0.780 0.000 0.978 5 K HN 0.677 nan 8.250 nan 0.000 0.472 6 Q N 1.499 121.304 119.800 0.008 0.000 2.319 6 Q HA -0.011 4.325 4.340 -0.006 0.000 0.202 6 Q C -0.279 175.808 176.000 0.145 0.000 0.896 6 Q CA 0.110 55.964 55.803 0.084 0.000 0.942 6 Q CB 0.545 29.317 28.738 0.056 0.000 1.083 6 Q HN 0.451 nan 8.270 nan 0.000 0.510 7 Q N 1.098 121.011 119.800 0.188 0.000 2.368 7 Q HA 0.134 4.470 4.340 -0.006 0.000 0.237 7 Q C -0.630 175.583 176.000 0.355 0.000 0.987 7 Q CA 0.206 56.185 55.803 0.294 0.000 0.896 7 Q CB 0.631 29.587 28.738 0.362 0.000 1.241 7 Q HN -0.066 nan 8.270 nan 0.000 0.485 8 K N 0.749 121.334 120.400 0.308 0.000 2.383 8 K HA -0.006 4.310 4.320 -0.006 0.000 0.286 8 K C 0.773 177.490 176.600 0.196 0.000 1.051 8 K CA -0.166 56.252 56.287 0.218 0.000 0.974 8 K CB 0.691 33.289 32.500 0.165 0.000 0.968 8 K HN 0.436 nan 8.250 nan 0.000 0.475 9 V N 4.049 123.962 119.914 -0.002 0.000 2.380 9 V HA -0.262 3.855 4.120 -0.006 0.000 0.251 9 V C 2.089 178.226 176.094 0.072 0.000 1.063 9 V CA 2.259 64.404 62.300 -0.258 0.000 1.055 9 V CB -0.335 31.267 31.823 -0.368 0.000 0.657 9 V HN 0.906 nan 8.190 nan 0.000 0.455 10 E N -1.192 119.078 120.200 0.117 0.000 2.347 10 E HA -0.217 4.129 4.350 -0.006 0.000 0.196 10 E C 1.499 178.154 176.600 0.093 0.000 1.008 10 E CA 1.291 57.767 56.400 0.128 0.000 0.852 10 E CB -0.563 29.197 29.700 0.100 0.000 0.783 10 E HN 0.613 nan 8.360 nan 0.000 0.505 11 D N -0.172 120.282 120.400 0.091 0.000 2.269 11 D HA -0.020 4.616 4.640 -0.006 0.000 0.208 11 D C 0.992 177.126 176.300 -0.276 0.000 0.963 11 D CA 0.730 54.681 54.000 -0.081 0.000 0.864 11 D CB -0.081 40.654 40.800 -0.110 0.000 0.936 11 D HN 0.261 nan 8.370 nan 0.000 0.505 12 F N -1.498 118.458 119.950 0.010 0.000 2.712 12 F HA 0.189 4.712 4.527 -0.006 0.000 0.297 12 F C 0.233 175.859 175.800 -0.289 0.000 1.114 12 F CA -0.124 57.816 58.000 -0.100 0.000 1.305 12 F CB 0.458 39.427 39.000 -0.051 0.000 1.086 12 F HN -0.213 nan 8.300 nan 0.000 0.599 13 Y N -0.111 120.252 120.300 0.105 0.000 2.499 13 Y HA 0.361 4.907 4.550 -0.006 0.000 0.347 13 Y C -0.298 175.634 175.900 0.054 0.000 0.987 13 Y CA -1.627 56.518 58.100 0.075 0.000 1.044 13 Y CB 0.994 39.480 38.460 0.044 0.000 1.245 13 Y HN -0.276 nan 8.280 nan 0.000 0.461 14 D N 2.871 123.389 120.400 0.197 0.000 2.295 14 D HA 0.224 4.861 4.640 -0.006 0.000 0.248 14 D C -0.322 176.072 176.300 0.156 0.000 1.154 14 D CA 0.029 54.109 54.000 0.134 0.000 0.857 14 D CB 1.273 42.124 40.800 0.085 0.000 1.117 14 D HN 0.260 nan 8.370 nan 0.000 0.468 15 I N 2.236 122.884 120.570 0.129 0.000 2.441 15 I HA 0.279 4.445 4.170 -0.006 0.000 0.287 15 I C 1.221 177.384 176.117 0.077 0.000 1.049 15 I CA -0.047 61.327 61.300 0.122 0.000 1.381 15 I CB 0.974 39.037 38.000 0.105 0.000 1.409 15 I HN 0.312 nan 8.210 nan 0.000 0.523 16 G N 5.598 114.444 108.800 0.077 0.000 3.217 16 G HA2 0.411 4.368 3.960 -0.006 0.000 0.213 16 G HA3 0.411 4.368 3.960 -0.006 0.000 0.213 16 G C -0.437 174.483 174.900 0.033 0.000 1.294 16 G CA -0.511 44.620 45.100 0.051 0.000 0.987 16 G HN 0.642 nan 8.290 nan 0.000 0.584 17 E N -0.031 120.186 120.200 0.028 0.000 2.436 17 E HA 0.048 4.395 4.350 -0.006 0.000 0.262 17 E C -0.220 176.394 176.600 0.022 0.000 1.063 17 E CA -0.020 56.391 56.400 0.018 0.000 0.944 17 E CB 1.106 30.818 29.700 0.020 0.000 0.950 17 E HN 0.439 nan 8.360 nan 0.000 0.444 18 E N 1.569 121.774 120.200 0.009 0.000 2.373 18 E HA 0.008 4.355 4.350 -0.006 0.000 0.267 18 E C -0.115 176.500 176.600 0.024 0.000 1.032 18 E CA -0.412 55.995 56.400 0.012 0.000 0.889 18 E CB 0.692 30.389 29.700 -0.006 0.000 0.984 18 E HN 0.527 nan 8.360 nan 0.000 0.425 19 L N 2.890 124.134 121.223 0.036 0.000 2.435 19 L HA 0.397 4.733 4.340 -0.006 0.000 0.195 19 L C 0.902 177.792 176.870 0.032 0.000 1.072 19 L CA 1.179 56.042 54.840 0.038 0.000 0.833 19 L CB -0.017 42.072 42.059 0.050 0.000 1.081 19 L HN 0.638 nan 8.230 nan 0.000 0.485 20 G N -2.387 106.434 108.800 0.035 0.000 2.725 20 G HA2 0.591 4.547 3.960 -0.006 0.000 0.288 20 G HA3 0.591 4.547 3.960 -0.006 0.000 0.288 20 G C -0.870 174.043 174.900 0.021 0.000 1.399 20 G CA 0.123 45.239 45.100 0.026 0.000 0.859 20 G HN -0.013 nan 8.290 nan 0.000 0.479 21 S N -1.421 114.284 115.700 0.009 0.000 4.333 21 S HA 0.706 5.173 4.470 -0.006 0.000 0.203 21 S C 1.357 175.946 174.600 -0.018 0.000 1.107 21 S CA 0.172 58.368 58.200 -0.006 0.000 1.753 21 S CB -0.090 63.099 63.200 -0.017 0.000 1.009 21 S HN 1.019 nan 8.310 nan 0.000 0.779 22 G N -0.379 108.392 108.800 -0.048 0.000 2.522 22 G HA2 0.345 4.301 3.960 -0.006 0.000 0.223 22 G HA3 0.345 4.301 3.960 -0.006 0.000 0.223 22 G C 0.155 174.955 174.900 -0.166 0.000 1.565 22 G CA 0.854 45.894 45.100 -0.099 0.000 1.053 22 G HN 0.645 nan 8.290 nan 0.000 0.547 23 Q N -2.537 117.068 119.800 -0.325 0.000 1.972 23 Q HA -0.283 4.054 4.340 -0.006 0.000 0.352 23 Q C 0.848 176.272 176.000 -0.960 0.000 1.270 23 Q CA 2.553 57.900 55.803 -0.760 0.000 0.950 23 Q CB -1.049 27.394 28.738 -0.492 0.000 2.089 23 Q HN 0.506 nan 8.270 nan 0.000 0.757 24 F N -0.566 119.401 119.950 0.030 0.000 2.811 24 F HA 0.700 5.221 4.527 -0.010 0.000 0.342 24 F C -0.112 175.713 175.800 0.042 0.000 1.203 24 F CA 0.224 58.243 58.000 0.032 0.000 1.173 24 F CB 1.605 40.623 39.000 0.030 0.000 1.094 24 F HN 0.329 nan 8.300 nan 0.000 0.510 25 A N 0.812 123.708 122.820 0.127 0.000 2.547 25 A HA 0.838 5.154 4.320 -0.006 0.000 0.297 25 A C -1.298 176.339 177.584 0.089 0.000 1.056 25 A CA -0.431 51.681 52.037 0.124 0.000 0.688 25 A CB 1.281 20.353 19.000 0.120 0.000 1.282 25 A HN 0.211 nan 8.150 nan 0.000 0.400 26 I N 2.026 122.670 120.570 0.123 0.000 2.436 26 I HA 0.433 4.600 4.170 -0.006 0.000 0.289 26 I C -0.723 175.499 176.117 0.174 0.000 1.010 26 I CA -1.010 60.346 61.300 0.094 0.000 1.098 26 I CB 2.063 40.075 38.000 0.020 0.000 1.266 26 I HN 0.340 nan 8.210 nan 0.000 0.434 27 V N 6.886 126.875 119.914 0.125 0.000 2.394 27 V HA 0.419 4.535 4.120 -0.006 0.000 0.282 27 V C 0.061 176.233 176.094 0.131 0.000 1.031 27 V CA -0.592 61.795 62.300 0.146 0.000 0.881 27 V CB 1.297 33.176 31.823 0.095 0.000 0.982 27 V HN 0.668 nan 8.190 nan 0.000 0.451 28 K N 3.091 123.604 120.400 0.189 0.000 2.350 28 K HA 0.561 4.877 4.320 -0.006 0.000 0.241 28 K C -0.723 175.956 176.600 0.132 0.000 0.994 28 K CA -1.057 55.314 56.287 0.140 0.000 0.839 28 K CB 2.678 35.262 32.500 0.140 0.000 1.244 28 K HN 0.492 nan 8.250 nan 0.000 0.443 29 K N 1.375 121.833 120.400 0.098 0.000 2.174 29 K HA 0.342 4.658 4.320 -0.006 0.000 0.275 29 K C -0.694 175.974 176.600 0.114 0.000 1.015 29 K CA -0.420 55.922 56.287 0.092 0.000 0.933 29 K CB 0.541 33.080 32.500 0.064 0.000 1.025 29 K HN 0.812 nan 8.250 nan 0.000 0.463 30 C N 1.254 120.635 119.300 0.134 0.000 3.291 30 C HA 0.733 5.189 4.460 -0.006 0.000 0.316 30 C C -1.310 173.822 174.990 0.238 0.000 1.391 30 C CA -1.268 57.861 59.018 0.184 0.000 1.394 30 C CB 1.407 29.255 27.740 0.181 0.000 1.744 30 C HN 1.055 nan 8.230 nan 0.000 0.461 31 R N 0.786 121.463 120.500 0.295 0.000 2.510 31 R HA 0.441 4.777 4.340 -0.006 0.000 0.294 31 R C -0.886 175.565 176.300 0.252 0.000 1.056 31 R CA -0.046 56.204 56.100 0.251 0.000 0.918 31 R CB 1.384 31.753 30.300 0.115 0.000 1.187 31 R HN 0.975 nan 8.270 nan 0.000 0.437 32 E N 3.612 123.958 120.200 0.243 0.000 2.406 32 E HA -0.032 4.314 4.350 -0.006 0.000 0.258 32 E C 0.195 176.744 176.600 -0.085 0.000 1.043 32 E CA 0.216 56.503 56.400 -0.188 0.000 0.929 32 E CB 0.857 30.507 29.700 -0.082 0.000 0.969 32 E HN 0.530 nan 8.360 nan 0.000 0.462 33 K N 1.882 122.203 120.400 -0.131 0.000 2.063 33 K HA -0.184 4.132 4.320 -0.006 0.000 0.208 33 K C 2.104 178.685 176.600 -0.030 0.000 1.048 33 K CA 1.730 57.983 56.287 -0.056 0.000 0.928 33 K CB -0.063 32.394 32.500 -0.073 0.000 0.713 33 K HN 0.560 nan 8.250 nan 0.000 0.442 34 S N 0.369 116.053 115.700 -0.026 0.000 2.382 34 S HA -0.162 4.305 4.470 -0.006 0.000 0.228 34 S C 2.174 176.789 174.600 0.025 0.000 1.027 34 S CA 1.751 59.958 58.200 0.012 0.000 0.991 34 S CB -0.633 62.594 63.200 0.045 0.000 0.823 34 S HN 0.475 nan 8.310 nan 0.000 0.469 35 T N -3.471 111.105 114.554 0.037 0.000 3.034 35 T HA 0.516 4.862 4.350 -0.006 0.000 0.248 35 T C 1.728 176.448 174.700 0.032 0.000 1.040 35 T CA 0.877 63.007 62.100 0.050 0.000 1.107 35 T CB -0.238 68.685 68.868 0.093 0.000 0.932 35 T HN 1.272 nan 8.240 nan 0.000 0.474 36 G N 1.461 110.278 108.800 0.029 0.000 2.176 36 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.253 36 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.253 36 G C -0.061 174.836 174.900 -0.004 0.000 0.979 36 G CA 0.059 45.167 45.100 0.014 0.000 0.641 36 G HN 0.560 nan 8.290 nan 0.000 0.530 37 L N 1.216 122.439 121.223 -0.001 0.000 2.380 37 L HA 0.366 4.702 4.340 -0.006 0.000 0.273 37 L C 0.876 177.610 176.870 -0.227 0.000 1.138 37 L CA 0.196 54.955 54.840 -0.135 0.000 0.832 37 L CB 0.647 42.619 42.059 -0.145 0.000 1.124 37 L HN 0.304 nan 8.230 nan 0.000 0.454 38 E N 2.735 122.736 120.200 -0.331 0.000 2.349 38 E HA 0.413 4.760 4.350 -0.006 0.000 0.265 38 E C -1.419 174.849 176.600 -0.554 0.000 1.064 38 E CA -0.192 56.062 56.400 -0.244 0.000 0.886 38 E CB 1.195 30.816 29.700 -0.133 0.000 1.036 38 E HN 0.321 nan 8.360 nan 0.000 0.413 39 Y N -0.851 119.464 120.300 0.025 0.000 2.689 39 Y HA 0.497 5.043 4.550 -0.006 0.000 0.333 39 Y C -0.670 175.235 175.900 0.008 0.000 1.190 39 Y CA -1.066 57.034 58.100 -0.001 0.000 1.063 39 Y CB 1.685 40.132 38.460 -0.023 0.000 1.294 39 Y HN 0.525 nan 8.280 nan 0.000 0.466 40 A N 0.922 123.855 122.820 0.189 0.000 2.291 40 A HA 0.809 5.125 4.320 -0.006 0.000 0.311 40 A C -0.927 176.686 177.584 0.049 0.000 1.224 40 A CA -0.443 51.658 52.037 0.107 0.000 0.821 40 A CB 0.005 19.060 19.000 0.092 0.000 1.172 40 A HN 0.827 nan 8.150 nan 0.000 0.494 41 A N 2.935 125.770 122.820 0.024 0.000 2.276 41 A HA 0.553 4.870 4.320 -0.006 0.000 0.300 41 A C 0.189 177.760 177.584 -0.022 0.000 1.235 41 A CA -0.431 51.538 52.037 -0.114 0.000 0.867 41 A CB 0.172 19.063 19.000 -0.181 0.000 1.137 41 A HN 0.750 nan 8.150 nan 0.000 0.527 42 K N 3.404 123.736 120.400 -0.112 0.000 2.292 42 K HA 0.420 4.737 4.320 -0.006 0.000 0.270 42 K C -1.623 174.924 176.600 -0.088 0.000 1.062 42 K CA -0.272 56.012 56.287 -0.004 0.000 0.916 42 K CB 0.201 32.701 32.500 0.000 0.000 1.166 42 K HN 0.520 nan 8.250 nan 0.000 0.458 43 F N 6.019 125.961 119.950 -0.015 0.000 2.368 43 F HA 0.302 4.825 4.527 -0.007 0.000 0.362 43 F C 0.288 176.094 175.800 0.011 0.000 1.137 43 F CA -0.533 57.461 58.000 -0.011 0.000 1.161 43 F CB 0.418 39.414 39.000 -0.007 0.000 1.265 43 F HN 0.263 nan 8.300 nan 0.000 0.530 44 I N 3.688 124.325 120.570 0.112 0.000 2.304 44 I HA 0.187 4.353 4.170 -0.006 0.000 0.291 44 I C 0.161 176.344 176.117 0.110 0.000 1.018 44 I CA -1.010 60.353 61.300 0.104 0.000 1.260 44 I CB 1.123 39.150 38.000 0.045 0.000 1.390 44 I HN 0.343 nan 8.210 nan 0.000 0.475 45 K N 6.872 127.355 120.400 0.137 0.000 2.383 45 K HA 0.150 4.466 4.320 -0.006 0.000 0.286 45 K C -0.132 176.515 176.600 0.079 0.000 1.051 45 K CA -0.031 56.326 56.287 0.117 0.000 0.974 45 K CB 0.471 33.053 32.500 0.136 0.000 0.968 45 K HN 0.378 nan 8.250 nan 0.000 0.475 46 K N 2.358 122.794 120.400 0.059 0.000 2.230 46 K HA 0.084 4.401 4.320 -0.006 0.000 0.253 46 K C 0.054 176.663 176.600 0.015 0.000 1.008 46 K CA -0.288 56.019 56.287 0.033 0.000 0.910 46 K CB 0.604 33.129 32.500 0.041 0.000 0.994 46 K HN 0.496 nan 8.250 nan 0.000 0.495 47 R N 1.938 122.432 120.500 -0.010 0.000 2.294 47 R HA 0.051 4.387 4.340 -0.006 0.000 0.319 47 R C 0.227 176.523 176.300 -0.006 0.000 0.984 47 R CA -0.301 55.783 56.100 -0.026 0.000 0.861 47 R CB 1.019 31.281 30.300 -0.065 0.000 1.104 47 R HN 0.605 nan 8.270 nan 0.000 0.451 48 Q N 1.059 120.859 119.800 0.001 0.000 2.398 48 Q HA 0.130 4.466 4.340 -0.006 0.000 0.204 48 Q C -0.012 175.990 176.000 0.003 0.000 0.932 48 Q CA 0.504 56.311 55.803 0.008 0.000 0.916 48 Q CB 0.667 29.413 28.738 0.014 0.000 1.024 48 Q HN 0.579 nan 8.270 nan 0.000 0.504 49 S N -1.890 113.808 115.700 -0.005 0.000 2.611 49 S HA 0.336 4.802 4.470 -0.006 0.000 0.268 49 S C 0.343 174.934 174.600 -0.014 0.000 1.156 49 S CA -0.697 57.499 58.200 -0.006 0.000 0.817 49 S CB 0.991 64.189 63.200 -0.002 0.000 1.122 49 S HN 0.050 nan 8.310 nan 0.000 0.466 50 R N 0.870 121.362 120.500 -0.012 0.000 2.080 50 R HA -0.107 4.229 4.340 -0.006 0.000 0.236 50 R C 2.235 178.523 176.300 -0.020 0.000 1.137 50 R CA 1.730 57.821 56.100 -0.016 0.000 0.943 50 R CB -0.806 29.487 30.300 -0.011 0.000 0.846 50 R HN 0.595 nan 8.270 nan 0.000 0.431 51 A N 1.486 124.297 122.820 -0.014 0.000 1.898 51 A HA -0.046 4.270 4.320 -0.006 0.000 0.216 51 A C 0.970 178.547 177.584 -0.012 0.000 1.181 51 A CA 0.493 52.523 52.037 -0.012 0.000 0.620 51 A CB -0.356 18.640 19.000 -0.007 0.000 0.819 51 A HN 0.291 nan 8.150 nan 0.000 0.442 52 S N 0.712 116.406 115.700 -0.010 0.000 4.142 52 S HA -0.127 4.339 4.470 -0.006 0.000 0.497 52 S C 1.136 175.731 174.600 -0.010 0.000 1.055 52 S CA 0.527 58.724 58.200 -0.006 0.000 1.165 52 S CB -0.068 63.127 63.200 -0.008 0.000 0.774 52 S HN 0.545 nan 8.310 nan 0.000 0.512 53 R N 2.153 122.660 120.500 0.013 0.000 2.159 53 R HA -0.211 4.125 4.340 -0.006 0.000 0.249 53 R C 1.150 177.478 176.300 0.047 0.000 1.136 53 R CA 1.772 57.893 56.100 0.035 0.000 0.951 53 R CB -0.215 30.119 30.300 0.057 0.000 0.876 53 R HN 0.747 nan 8.270 nan 0.000 0.440 54 R N -0.099 120.437 120.500 0.060 0.000 2.637 54 R HA 0.596 4.932 4.340 -0.006 0.000 0.291 54 R C -0.644 175.644 176.300 -0.019 0.000 0.963 54 R CA -0.111 56.062 56.100 0.122 0.000 0.901 54 R CB 1.867 32.306 30.300 0.232 0.000 1.160 54 R HN 0.216 nan 8.270 nan 0.000 0.457 55 G N 0.745 109.437 108.800 -0.179 0.000 2.697 55 G HA2 -0.004 3.953 3.960 -0.006 0.000 0.684 55 G HA3 -0.004 3.953 3.960 -0.006 0.000 0.684 55 G C -1.305 173.371 174.900 -0.374 0.000 1.274 55 G CA -0.681 44.315 45.100 -0.173 0.000 0.806 55 G HN 0.463 nan 8.290 nan 0.000 0.644 56 V N 1.776 121.549 119.914 -0.235 0.000 2.567 56 V HA 0.679 4.795 4.120 -0.006 0.000 0.289 56 V C 1.196 177.235 176.094 -0.092 0.000 1.049 56 V CA 0.105 62.289 62.300 -0.194 0.000 0.969 56 V CB 1.515 33.285 31.823 -0.088 0.000 0.995 56 V HN 1.397 nan 8.190 nan 0.000 0.471 57 S N 3.886 119.541 115.700 -0.075 0.000 2.614 57 S HA 0.320 4.786 4.470 -0.006 0.000 0.265 57 S C 0.930 175.531 174.600 0.002 0.000 1.303 57 S CA -0.542 57.639 58.200 -0.031 0.000 1.000 57 S CB 1.139 64.324 63.200 -0.026 0.000 0.935 57 S HN 0.641 nan 8.310 nan 0.000 0.551 58 R N 0.939 121.450 120.500 0.018 0.000 2.091 58 R HA -0.101 4.235 4.340 -0.006 0.000 0.238 58 R C 2.194 178.524 176.300 0.050 0.000 1.136 58 R CA 2.015 58.142 56.100 0.045 0.000 0.959 58 R CB -0.743 29.579 30.300 0.037 0.000 0.856 58 R HN 0.907 nan 8.270 nan 0.000 0.437 59 E N 0.301 120.519 120.200 0.030 0.000 2.047 59 E HA -0.198 4.148 4.350 -0.006 0.000 0.191 59 E C 1.501 178.120 176.600 0.032 0.000 0.987 59 E CA 1.406 57.823 56.400 0.028 0.000 0.799 59 E CB 0.031 29.746 29.700 0.025 0.000 0.752 59 E HN 0.502 nan 8.360 nan 0.000 0.449 60 E N 0.244 120.462 120.200 0.030 0.000 2.153 60 E HA -0.160 4.186 4.350 -0.006 0.000 0.194 60 E C 2.222 178.839 176.600 0.027 0.000 0.988 60 E CA 0.883 57.301 56.400 0.029 0.000 0.811 60 E CB -0.031 29.680 29.700 0.018 0.000 0.746 60 E HN 0.368 nan 8.360 nan 0.000 0.466 61 I N 1.198 121.788 120.570 0.033 0.000 2.193 61 I HA -0.234 3.932 4.170 -0.006 0.000 0.240 61 I C 2.337 178.496 176.117 0.070 0.000 1.084 61 I CA 1.124 62.445 61.300 0.035 0.000 1.365 61 I CB -0.223 37.799 38.000 0.037 0.000 1.064 61 I HN 0.057 nan 8.210 nan 0.000 0.410 62 E N 0.589 120.864 120.200 0.126 0.000 2.070 62 E HA -0.318 4.028 4.350 -0.006 0.000 0.197 62 E C 2.259 178.901 176.600 0.071 0.000 1.004 62 E CA 1.523 58.021 56.400 0.163 0.000 0.805 62 E CB -0.197 29.559 29.700 0.093 0.000 0.744 62 E HN 0.331 nan 8.360 nan 0.000 0.451 63 R N 1.229 121.742 120.500 0.022 0.000 2.091 63 R HA -0.214 4.122 4.340 -0.006 0.000 0.238 63 R C 2.219 178.506 176.300 -0.023 0.000 1.136 63 R CA 1.941 58.023 56.100 -0.030 0.000 0.959 63 R CB -0.105 30.160 30.300 -0.059 0.000 0.856 63 R HN 0.156 nan 8.270 nan 0.000 0.437 64 E N -0.219 119.984 120.200 0.004 0.000 2.031 64 E HA -0.170 4.176 4.350 -0.006 0.000 0.193 64 E C 1.876 178.466 176.600 -0.017 0.000 0.994 64 E CA 1.793 58.201 56.400 0.012 0.000 0.800 64 E CB -0.006 29.710 29.700 0.028 0.000 0.752 64 E HN 0.234 nan 8.360 nan 0.000 0.447 65 V N 0.800 120.708 119.914 -0.009 0.000 2.282 65 V HA -0.298 3.818 4.120 -0.006 0.000 0.249 65 V C 2.542 178.634 176.094 -0.005 0.000 1.057 65 V CA 2.004 64.296 62.300 -0.012 0.000 1.032 65 V CB -0.829 31.030 31.823 0.059 0.000 0.645 65 V HN 0.360 nan 8.190 nan 0.000 0.447 66 S N -0.569 115.136 115.700 0.009 0.000 2.370 66 S HA -0.185 4.281 4.470 -0.006 0.000 0.226 66 S C 1.881 176.447 174.600 -0.056 0.000 1.033 66 S CA 1.986 60.174 58.200 -0.020 0.000 1.011 66 S CB -0.360 62.822 63.200 -0.031 0.000 0.852 66 S HN 0.516 nan 8.310 nan 0.000 0.457 67 I N 1.010 121.536 120.570 -0.074 0.000 2.163 67 I HA -0.149 4.018 4.170 -0.006 0.000 0.240 67 I C 2.260 178.273 176.117 -0.173 0.000 1.081 67 I CA 1.041 62.277 61.300 -0.106 0.000 1.353 67 I CB -0.380 37.572 38.000 -0.080 0.000 1.054 67 I HN 0.288 nan 8.210 nan 0.000 0.407 68 L N 0.278 121.376 121.223 -0.209 0.000 2.129 68 L HA -0.244 4.092 4.340 -0.006 0.000 0.212 68 L C 2.639 179.422 176.870 -0.146 0.000 1.087 68 L CA 1.458 56.145 54.840 -0.256 0.000 0.757 68 L CB -0.535 41.411 42.059 -0.187 0.000 0.896 68 L HN 0.213 nan 8.230 nan 0.000 0.434 69 R N -0.764 119.681 120.500 -0.091 0.000 2.189 69 R HA -0.111 4.225 4.340 -0.006 0.000 0.218 69 R C 2.208 178.485 176.300 -0.039 0.000 1.074 69 R CA 0.746 56.813 56.100 -0.054 0.000 0.991 69 R CB -0.034 30.245 30.300 -0.035 0.000 0.883 69 R HN 0.523 nan 8.270 nan 0.000 0.457 70 Q N 0.208 119.980 119.800 -0.047 0.000 2.163 70 Q HA 0.003 4.340 4.340 -0.006 0.000 0.198 70 Q C 0.709 176.732 176.000 0.040 0.000 0.954 70 Q CA 0.675 56.466 55.803 -0.020 0.000 0.851 70 Q CB 0.326 29.037 28.738 -0.045 0.000 0.928 70 Q HN 0.166 nan 8.270 nan 0.000 0.459 71 V N -0.137 119.793 119.914 0.028 0.000 2.583 71 V HA 0.394 4.510 4.120 -0.006 0.000 0.287 71 V C -0.427 175.740 176.094 0.120 0.000 1.051 71 V CA -0.548 61.854 62.300 0.171 0.000 1.010 71 V CB 1.140 32.987 31.823 0.040 0.000 0.988 71 V HN 0.114 nan 8.190 nan 0.000 0.478 72 L N 5.301 126.619 121.223 0.158 0.000 2.490 72 L HA 0.549 4.885 4.340 -0.006 0.000 0.261 72 L C -0.822 175.930 176.870 -0.196 0.000 1.232 72 L CA 0.131 54.973 54.840 0.004 0.000 0.892 72 L CB 0.528 42.618 42.059 0.053 0.000 1.085 72 L HN 1.056 nan 8.230 nan 0.000 0.491 73 H N 1.136 119.957 119.070 -0.414 0.000 2.928 73 H HA 0.411 4.964 4.556 -0.006 0.000 0.371 73 H C 0.166 175.318 175.328 -0.294 0.000 1.186 73 H CA -0.246 55.456 56.048 -0.577 0.000 1.134 73 H CB 1.722 30.856 29.762 -1.045 0.000 1.824 73 H HN 0.676 nan 8.280 nan 0.000 0.554 74 H N 1.786 120.586 119.070 -0.450 0.000 2.546 74 H HA 0.020 4.573 4.556 -0.006 0.000 0.277 74 H C -0.066 175.273 175.328 0.018 0.000 1.004 74 H CA 0.681 56.608 56.048 -0.202 0.000 1.231 74 H CB 0.053 29.646 29.762 -0.281 0.000 1.382 74 H HN 0.432 nan 8.280 nan 0.000 0.580 75 N N 0.325 119.054 118.700 0.050 0.000 2.204 75 N HA 0.209 4.945 4.740 -0.006 0.000 0.219 75 N C -0.914 174.647 175.510 0.085 0.000 1.151 75 N CA -0.152 52.956 53.050 0.096 0.000 0.867 75 N CB 1.463 39.990 38.487 0.066 0.000 1.043 75 N HN -0.041 nan 8.380 nan 0.000 0.516 76 V N 1.105 121.075 119.914 0.093 0.000 2.735 76 V HA 0.339 4.455 4.120 -0.006 0.000 0.310 76 V C -0.031 176.139 176.094 0.127 0.000 1.061 76 V CA -1.119 61.269 62.300 0.147 0.000 0.913 76 V CB 2.651 34.562 31.823 0.146 0.000 1.005 76 V HN 0.114 nan 8.190 nan 0.000 0.428 77 I N 2.705 123.390 120.570 0.191 0.000 2.692 77 I HA 0.189 4.355 4.170 -0.006 0.000 0.284 77 I C 0.077 176.236 176.117 0.070 0.000 1.159 77 I CA 0.698 62.084 61.300 0.143 0.000 1.423 77 I CB 1.044 39.164 38.000 0.199 0.000 1.380 77 I HN 0.724 nan 8.210 nan 0.000 0.580 78 T N 8.455 123.051 114.554 0.070 0.000 2.772 78 T HA 0.293 4.639 4.350 -0.006 0.000 0.288 78 T C -0.307 174.434 174.700 0.067 0.000 0.994 78 T CA -0.462 61.669 62.100 0.051 0.000 0.951 78 T CB 1.005 69.913 68.868 0.067 0.000 0.933 78 T HN 0.381 nan 8.240 nan 0.000 0.447 79 L N 3.816 125.050 121.223 0.018 0.000 2.477 79 L HA 0.209 4.545 4.340 -0.006 0.000 0.272 79 L C 1.269 178.160 176.870 0.035 0.000 1.157 79 L CA 0.515 55.359 54.840 0.007 0.000 0.889 79 L CB 0.274 42.303 42.059 -0.049 0.000 1.158 79 L HN 0.731 nan 8.230 nan 0.000 0.473 80 H N 2.996 122.019 119.070 -0.077 0.000 2.344 80 H HA 0.230 4.782 4.556 -0.006 0.000 0.307 80 H C 0.070 175.319 175.328 -0.131 0.000 1.057 80 H CA 1.340 57.307 56.048 -0.135 0.000 1.373 80 H CB 0.516 30.045 29.762 -0.388 0.000 1.421 80 H HN 0.749 nan 8.280 nan 0.000 0.532 81 D N -1.334 118.948 120.400 -0.197 0.000 2.692 81 D HA 0.356 4.992 4.640 -0.006 0.000 0.303 81 D C -1.566 174.636 176.300 -0.164 0.000 1.278 81 D CA -0.432 53.427 54.000 -0.236 0.000 0.852 81 D CB 2.128 42.805 40.800 -0.205 0.000 1.375 81 D HN 0.018 nan 8.370 nan 0.000 0.453 82 V N 1.556 121.334 119.914 -0.226 0.000 2.733 82 V HA 0.476 4.592 4.120 -0.006 0.000 0.306 82 V C -1.237 174.657 176.094 -0.333 0.000 1.084 82 V CA -0.636 61.505 62.300 -0.264 0.000 0.905 82 V CB 1.680 33.287 31.823 -0.360 0.000 1.010 82 V HN 0.491 nan 8.190 nan 0.000 0.424 83 Y N 1.696 121.838 120.300 -0.264 0.000 2.598 83 Y HA 0.774 5.320 4.550 -0.007 0.000 0.340 83 Y C 0.124 175.933 175.900 -0.152 0.000 1.038 83 Y CA -0.694 57.309 58.100 -0.163 0.000 1.100 83 Y CB 2.194 40.557 38.460 -0.161 0.000 1.281 83 Y HN 0.674 nan 8.280 nan 0.000 0.488 84 E N 0.225 120.505 120.200 0.133 0.000 2.392 84 E HA 0.266 4.612 4.350 -0.006 0.000 0.279 84 E C -1.218 175.458 176.600 0.127 0.000 0.964 84 E CA -0.369 56.094 56.400 0.104 0.000 0.777 84 E CB 1.514 31.314 29.700 0.166 0.000 1.249 84 E HN 0.810 nan 8.360 nan 0.000 0.449 85 N N 2.442 121.206 118.700 0.107 0.000 3.411 85 N HA 0.209 4.945 4.740 -0.006 0.000 0.236 85 N C 1.078 176.639 175.510 0.085 0.000 1.053 85 N CA 0.201 53.312 53.050 0.103 0.000 1.133 85 N CB 0.497 39.048 38.487 0.107 0.000 1.460 85 N HN 0.462 nan 8.380 nan 0.000 0.724 86 R N -1.508 119.039 120.500 0.079 0.000 3.647 86 R HA -0.015 4.321 4.340 -0.006 0.000 0.041 86 R C 0.405 176.742 176.300 0.062 0.000 0.794 86 R CA 1.307 57.446 56.100 0.065 0.000 2.582 86 R CB -0.786 29.552 30.300 0.064 0.000 1.295 86 R HN 0.391 nan 8.270 nan 0.000 0.481 87 T N -1.926 112.669 114.554 0.070 0.000 3.042 87 T HA 0.298 4.645 4.350 -0.006 0.000 0.245 87 T C 0.041 174.789 174.700 0.080 0.000 1.029 87 T CA 0.373 62.514 62.100 0.069 0.000 1.120 87 T CB 0.405 69.314 68.868 0.068 0.000 0.917 87 T HN 0.153 nan 8.240 nan 0.000 0.467 88 D N 0.282 120.740 120.400 0.096 0.000 2.575 88 D HA 0.630 5.266 4.640 -0.006 0.000 0.236 88 D C -1.409 174.928 176.300 0.062 0.000 1.075 88 D CA -0.507 53.556 54.000 0.104 0.000 0.860 88 D CB 2.690 43.601 40.800 0.186 0.000 1.475 88 D HN 0.042 nan 8.370 nan 0.000 0.474 89 V N 1.850 121.773 119.914 0.015 0.000 2.394 89 V HA 0.413 4.529 4.120 -0.006 0.000 0.282 89 V C -0.344 175.661 176.094 -0.148 0.000 1.031 89 V CA -0.686 61.569 62.300 -0.076 0.000 0.881 89 V CB 1.573 33.320 31.823 -0.127 0.000 0.982 89 V HN 0.330 nan 8.190 nan 0.000 0.451 90 V N 6.414 126.194 119.914 -0.224 0.000 2.357 90 V HA 0.408 4.525 4.120 -0.006 0.000 0.284 90 V C -0.379 175.517 176.094 -0.329 0.000 1.018 90 V CA -0.628 61.436 62.300 -0.393 0.000 0.841 90 V CB 1.361 32.819 31.823 -0.609 0.000 0.991 90 V HN 0.545 nan 8.190 nan 0.000 0.437 91 L N 6.277 127.319 121.223 -0.302 0.000 2.265 91 L HA 0.445 4.781 4.340 -0.006 0.000 0.288 91 L C -0.026 176.715 176.870 -0.216 0.000 1.058 91 L CA -0.088 54.615 54.840 -0.229 0.000 0.809 91 L CB 1.119 43.082 42.059 -0.160 0.000 1.179 91 L HN 0.397 nan 8.230 nan 0.000 0.429 92 I N 5.678 126.135 120.570 -0.188 0.000 2.301 92 I HA 0.280 4.446 4.170 -0.006 0.000 0.292 92 I C 0.216 176.301 176.117 -0.052 0.000 1.046 92 I CA -0.139 61.054 61.300 -0.178 0.000 1.282 92 I CB 0.274 38.133 38.000 -0.235 0.000 1.409 92 I HN 0.434 nan 8.210 nan 0.000 0.484 93 L N 4.457 125.688 121.223 0.014 0.000 2.331 93 L HA 0.441 4.777 4.340 -0.006 0.000 0.268 93 L C 0.834 177.831 176.870 0.210 0.000 1.015 93 L CA -0.881 54.012 54.840 0.089 0.000 0.807 93 L CB 1.214 43.318 42.059 0.074 0.000 1.293 93 L HN 0.522 nan 8.230 nan 0.000 0.451 94 E N 1.166 121.491 120.200 0.210 0.000 2.414 94 E HA 0.042 4.388 4.350 -0.006 0.000 0.263 94 E C -0.947 175.736 176.600 0.138 0.000 1.000 94 E CA -0.621 55.910 56.400 0.218 0.000 0.914 94 E CB 0.970 30.756 29.700 0.143 0.000 0.948 94 E HN 0.295 nan 8.360 nan 0.000 0.444 95 L N 5.231 126.499 121.223 0.075 0.000 2.367 95 L HA 0.195 4.531 4.340 -0.006 0.000 0.275 95 L C -1.046 175.841 176.870 0.029 0.000 1.129 95 L CA -0.071 54.791 54.840 0.036 0.000 0.839 95 L CB 1.343 43.386 42.059 -0.027 0.000 1.133 95 L HN 0.335 nan 8.230 nan 0.000 0.453 96 V N 5.303 125.242 119.914 0.042 0.000 2.327 96 V HA 0.278 4.394 4.120 -0.006 0.000 0.272 96 V C 0.593 176.709 176.094 0.037 0.000 1.019 96 V CA -0.137 62.188 62.300 0.042 0.000 0.814 96 V CB 0.785 32.641 31.823 0.056 0.000 1.040 96 V HN 0.939 nan 8.190 nan 0.000 0.440 97 S N 2.646 118.363 115.700 0.028 0.000 2.556 97 S HA 0.063 4.529 4.470 -0.006 0.000 0.216 97 S C 1.969 176.590 174.600 0.035 0.000 0.970 97 S CA 0.617 58.834 58.200 0.029 0.000 0.912 97 S CB 0.661 63.873 63.200 0.019 0.000 0.790 97 S HN 0.892 nan 8.310 nan 0.000 0.504 98 G N 1.344 110.162 108.800 0.031 0.000 2.650 98 G HA2 0.415 4.371 3.960 -0.006 0.000 0.214 98 G HA3 0.415 4.371 3.960 -0.006 0.000 0.214 98 G C 0.846 175.777 174.900 0.052 0.000 1.136 98 G CA 0.288 45.404 45.100 0.027 0.000 0.789 98 G HN 0.784 nan 8.290 nan 0.000 0.536 99 G N -0.215 108.619 108.800 0.057 0.000 2.693 99 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.226 99 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.226 99 G C -0.332 174.615 174.900 0.078 0.000 1.354 99 G CA -0.292 44.853 45.100 0.075 0.000 0.873 99 G HN 0.485 nan 8.290 nan 0.000 0.562 100 E N -0.344 119.916 120.200 0.101 0.000 2.373 100 E HA 0.359 4.706 4.350 -0.006 0.000 0.263 100 E C 1.443 178.140 176.600 0.161 0.000 1.073 100 E CA -0.439 56.021 56.400 0.100 0.000 0.894 100 E CB 1.342 31.101 29.700 0.099 0.000 1.008 100 E HN 0.524 nan 8.360 nan 0.000 0.420 101 L N 2.653 123.959 121.223 0.139 0.000 2.012 101 L HA -0.183 4.154 4.340 -0.006 0.000 0.210 101 L C 1.616 178.715 176.870 0.382 0.000 1.073 101 L CA 1.828 56.780 54.840 0.185 0.000 0.748 101 L CB -0.424 41.722 42.059 0.145 0.000 0.891 101 L HN 0.577 nan 8.230 nan 0.000 0.431 102 F N 0.432 120.493 119.950 0.184 0.000 2.171 102 F HA -0.166 4.357 4.527 -0.006 0.000 0.300 102 F C 2.323 178.330 175.800 0.345 0.000 1.090 102 F CA 1.222 59.428 58.000 0.344 0.000 1.293 102 F CB -1.110 38.152 39.000 0.436 0.000 1.013 102 F HN 0.240 nan 8.300 nan 0.000 0.486 103 D N -0.855 119.852 120.400 0.512 0.000 2.178 103 D HA -0.186 4.450 4.640 -0.006 0.000 0.202 103 D C 2.146 178.599 176.300 0.254 0.000 0.974 103 D CA 0.806 55.051 54.000 0.408 0.000 0.841 103 D CB -0.684 40.314 40.800 0.330 0.000 0.953 103 D HN 0.284 nan 8.370 nan 0.000 0.478 104 F N 1.028 121.034 119.950 0.095 0.000 2.113 104 F HA -0.058 4.465 4.527 -0.007 0.000 0.297 104 F C 1.990 177.751 175.800 -0.065 0.000 1.103 104 F CA 0.996 58.999 58.000 0.006 0.000 1.248 104 F CB -0.095 38.887 39.000 -0.030 0.000 0.999 104 F HN -0.140 nan 8.300 nan 0.000 0.475 105 L N 0.247 121.394 121.223 -0.127 0.000 2.131 105 L HA -0.167 4.169 4.340 -0.006 0.000 0.210 105 L C 2.662 179.321 176.870 -0.351 0.000 1.092 105 L CA 0.991 55.603 54.840 -0.380 0.000 0.759 105 L CB -1.104 40.657 42.059 -0.495 0.000 0.903 105 L HN 0.265 nan 8.230 nan 0.000 0.435 106 A N -0.766 121.957 122.820 -0.162 0.000 2.216 106 A HA -0.147 4.169 4.320 -0.006 0.000 0.214 106 A C 1.974 179.446 177.584 -0.187 0.000 1.160 106 A CA 0.993 52.920 52.037 -0.184 0.000 0.725 106 A CB -0.242 18.451 19.000 -0.512 0.000 0.784 106 A HN 0.537 nan 8.150 nan 0.000 0.472 107 Q N -0.541 119.117 119.800 -0.236 0.000 2.247 107 Q HA 0.132 4.468 4.340 -0.006 0.000 0.211 107 Q C -0.147 175.700 176.000 -0.253 0.000 0.861 107 Q CA -0.074 55.604 55.803 -0.208 0.000 0.949 107 Q CB 0.469 29.097 28.738 -0.183 0.000 1.115 107 Q HN 0.493 nan 8.270 nan 0.000 0.507 108 K N 1.353 121.561 120.400 -0.321 0.000 2.202 108 K HA -0.002 4.315 4.320 -0.006 0.000 0.264 108 K C 1.035 177.530 176.600 -0.174 0.000 1.010 108 K CA 0.035 56.163 56.287 -0.264 0.000 0.940 108 K CB 0.693 33.018 32.500 -0.291 0.000 0.983 108 K HN 0.191 nan 8.250 nan 0.000 0.475 109 E N 0.110 120.231 120.200 -0.132 0.000 2.190 109 E HA -0.026 4.320 4.350 -0.006 0.000 0.191 109 E C 0.228 176.766 176.600 -0.104 0.000 0.978 109 E CA 0.209 56.549 56.400 -0.101 0.000 0.839 109 E CB 0.534 30.189 29.700 -0.075 0.000 0.787 109 E HN 0.219 nan 8.360 nan 0.000 0.473 110 S N 0.024 115.660 115.700 -0.106 0.000 2.540 110 S HA 0.551 5.017 4.470 -0.006 0.000 0.275 110 S C -1.921 172.618 174.600 -0.101 0.000 1.123 110 S CA -0.888 57.251 58.200 -0.101 0.000 0.907 110 S CB 1.683 64.837 63.200 -0.077 0.000 1.081 110 S HN 0.205 nan 8.310 nan 0.000 0.476 111 L N 4.443 125.602 121.223 -0.106 0.000 2.555 111 L HA 0.593 4.930 4.340 -0.006 0.000 0.264 111 L C -0.130 176.703 176.870 -0.060 0.000 0.972 111 L CA 0.008 54.797 54.840 -0.084 0.000 0.876 111 L CB 1.690 43.662 42.059 -0.144 0.000 1.216 111 L HN 0.768 nan 8.230 nan 0.000 0.415 112 S N 2.116 117.797 115.700 -0.031 0.000 2.645 112 S HA 0.377 4.843 4.470 -0.006 0.000 0.266 112 S C 0.734 175.338 174.600 0.007 0.000 1.258 112 S CA -0.282 57.908 58.200 -0.016 0.000 0.990 112 S CB 1.001 64.186 63.200 -0.024 0.000 0.967 112 S HN 0.714 nan 8.310 nan 0.000 0.556 113 E N 0.199 120.424 120.200 0.042 0.000 2.208 113 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 113 E C 1.850 178.372 176.600 -0.131 0.000 0.988 113 E CA 0.855 57.304 56.400 0.081 0.000 0.828 113 E CB -0.086 29.789 29.700 0.292 0.000 0.763 113 E HN 0.872 nan 8.360 nan 0.000 0.478 114 E N 1.500 121.624 120.200 -0.126 0.000 2.058 114 E HA -0.255 4.091 4.350 -0.006 0.000 0.194 114 E C 1.722 178.205 176.600 -0.194 0.000 0.997 114 E CA 1.278 57.564 56.400 -0.191 0.000 0.801 114 E CB 0.116 29.741 29.700 -0.126 0.000 0.746 114 E HN 0.257 nan 8.360 nan 0.000 0.450 115 E N 0.038 120.170 120.200 -0.113 0.000 2.077 115 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 115 E C 2.050 178.644 176.600 -0.010 0.000 0.989 115 E CA 0.848 57.195 56.400 -0.089 0.000 0.800 115 E CB -0.149 29.567 29.700 0.026 0.000 0.746 115 E HN 0.369 nan 8.360 nan 0.000 0.452 116 A N 1.255 124.106 122.820 0.052 0.000 1.883 116 A HA -0.229 4.087 4.320 -0.006 0.000 0.217 116 A C 2.489 180.074 177.584 0.002 0.000 1.186 116 A CA 2.357 54.483 52.037 0.147 0.000 0.624 116 A CB -1.250 17.832 19.000 0.136 0.000 0.822 116 A HN 0.426 nan 8.150 nan 0.000 0.444 117 T N -1.557 112.799 114.554 -0.330 0.000 2.915 117 T HA -0.151 4.195 4.350 -0.006 0.000 0.269 117 T C 1.989 176.509 174.700 -0.301 0.000 1.071 117 T CA 1.902 63.687 62.100 -0.525 0.000 1.132 117 T CB -0.818 67.496 68.868 -0.923 0.000 0.878 117 T HN 0.746 nan 8.240 nan 0.000 0.479 118 S N 0.715 116.236 115.700 -0.298 0.000 2.419 118 S HA -0.005 4.461 4.470 -0.006 0.000 0.233 118 S C 1.684 176.080 174.600 -0.339 0.000 1.016 118 S CA 0.468 58.464 58.200 -0.340 0.000 0.974 118 S CB -1.011 61.922 63.200 -0.445 0.000 0.786 118 S HN 0.577 nan 8.310 nan 0.000 0.492 119 F N 1.168 121.085 119.950 -0.056 0.000 2.219 119 F HA 0.333 4.856 4.527 -0.006 0.000 0.294 119 F C 2.222 178.036 175.800 0.022 0.000 1.086 119 F CA 0.441 58.440 58.000 -0.002 0.000 1.330 119 F CB -0.279 38.742 39.000 0.035 0.000 1.047 119 F HN 0.157 nan 8.300 nan 0.000 0.495 120 I N 0.229 120.910 120.570 0.185 0.000 2.315 120 I HA -0.279 3.888 4.170 -0.006 0.000 0.248 120 I C 2.412 178.580 176.117 0.085 0.000 1.117 120 I CA 1.284 62.676 61.300 0.154 0.000 1.404 120 I CB -0.357 37.735 38.000 0.154 0.000 1.071 120 I HN 0.066 nan 8.210 nan 0.000 0.419 121 K N 0.870 121.270 120.400 0.000 0.000 2.057 121 K HA -0.229 4.087 4.320 -0.006 0.000 0.207 121 K C 2.153 178.779 176.600 0.044 0.000 1.049 121 K CA 1.463 57.749 56.287 -0.001 0.000 0.931 121 K CB -0.010 32.454 32.500 -0.059 0.000 0.714 121 K HN 0.328 nan 8.250 nan 0.000 0.440 122 Q N 0.176 120.010 119.800 0.057 0.000 2.135 122 Q HA -0.163 4.173 4.340 -0.006 0.000 0.204 122 Q C 2.106 178.154 176.000 0.079 0.000 0.981 122 Q CA 1.660 57.520 55.803 0.095 0.000 0.856 122 Q CB -0.118 28.692 28.738 0.120 0.000 0.902 122 Q HN 0.411 nan 8.270 nan 0.000 0.425 123 I N 0.411 121.029 120.570 0.081 0.000 2.252 123 I HA -0.286 3.881 4.170 -0.006 0.000 0.245 123 I C 2.134 178.257 176.117 0.011 0.000 1.102 123 I CA 1.013 62.339 61.300 0.044 0.000 1.385 123 I CB -0.217 37.828 38.000 0.075 0.000 1.064 123 I HN 0.197 nan 8.210 nan 0.000 0.414 124 L N 0.236 121.485 121.223 0.044 0.000 2.046 124 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 124 L C 2.175 179.038 176.870 -0.011 0.000 1.077 124 L CA 1.249 56.106 54.840 0.029 0.000 0.747 124 L CB -0.742 41.367 42.059 0.083 0.000 0.896 124 L HN 0.244 nan 8.230 nan 0.000 0.432 125 D N 0.283 120.691 120.400 0.014 0.000 2.104 125 D HA -0.160 4.476 4.640 -0.006 0.000 0.194 125 D C 2.118 178.297 176.300 -0.202 0.000 0.994 125 D CA 1.572 55.576 54.000 0.006 0.000 0.830 125 D CB -0.521 40.362 40.800 0.137 0.000 0.959 125 D HN 0.328 nan 8.370 nan 0.000 0.452 126 G N 0.504 109.174 108.800 -0.216 0.000 2.446 126 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.217 126 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.217 126 G C 1.822 176.609 174.900 -0.188 0.000 1.168 126 G CA 0.949 45.858 45.100 -0.319 0.000 0.771 126 G HN 0.268 nan 8.290 nan 0.000 0.551 127 V N 1.362 121.186 119.914 -0.149 0.000 2.515 127 V HA -0.191 3.925 4.120 -0.006 0.000 0.250 127 V C 2.512 178.462 176.094 -0.240 0.000 1.058 127 V CA 1.781 63.962 62.300 -0.199 0.000 1.064 127 V CB -0.508 31.148 31.823 -0.277 0.000 0.675 127 V HN 0.570 nan 8.190 nan 0.000 0.461 128 N N -0.458 118.149 118.700 -0.154 0.000 2.120 128 N HA -0.255 4.481 4.740 -0.006 0.000 0.188 128 N C 2.081 177.604 175.510 0.022 0.000 1.024 128 N CA 1.709 54.723 53.050 -0.059 0.000 0.852 128 N CB -0.168 38.318 38.487 -0.001 0.000 1.003 128 N HN 0.565 nan 8.380 nan 0.000 0.424 129 Y N 1.843 122.050 120.300 -0.155 0.000 2.097 129 Y HA -0.151 4.395 4.550 -0.006 0.000 0.282 129 Y C 2.287 178.170 175.900 -0.028 0.000 1.152 129 Y CA 1.525 59.551 58.100 -0.122 0.000 1.136 129 Y CB -0.466 37.783 38.460 -0.353 0.000 0.975 129 Y HN 0.045 nan 8.280 nan 0.000 0.498 130 L N -0.880 120.388 121.223 0.074 0.000 2.017 130 L HA -0.296 4.040 4.340 -0.006 0.000 0.208 130 L C 2.486 179.420 176.870 0.106 0.000 1.073 130 L CA 1.846 56.742 54.840 0.093 0.000 0.745 130 L CB -0.853 41.351 42.059 0.242 0.000 0.894 130 L HN 0.392 nan 8.230 nan 0.000 0.432 131 H N -1.367 117.676 119.070 -0.045 0.000 2.423 131 H HA -0.121 4.431 4.556 -0.006 0.000 0.297 131 H C 2.283 177.575 175.328 -0.060 0.000 1.075 131 H CA 1.242 57.264 56.048 -0.043 0.000 1.342 131 H CB 0.229 29.983 29.762 -0.014 0.000 1.395 131 H HN 0.278 nan 8.280 nan 0.000 0.530 132 T N 0.804 115.384 114.554 0.043 0.000 2.788 132 T HA -0.096 4.250 4.350 -0.006 0.000 0.268 132 T C 1.527 176.175 174.700 -0.088 0.000 1.044 132 T CA 1.212 63.295 62.100 -0.029 0.000 1.139 132 T CB -0.037 68.799 68.868 -0.054 0.000 0.867 132 T HN 0.307 nan 8.240 nan 0.000 0.454 133 K N 0.792 121.100 120.400 -0.153 0.000 2.469 133 K HA 0.137 4.454 4.320 -0.006 0.000 0.201 133 K C 0.113 176.652 176.600 -0.102 0.000 1.028 133 K CA -0.053 56.139 56.287 -0.158 0.000 1.170 133 K CB 0.374 32.721 32.500 -0.255 0.000 0.874 133 K HN 0.021 nan 8.250 nan 0.000 0.507 134 K N 0.264 120.615 120.400 -0.080 0.000 3.129 134 K HA -0.203 4.113 4.320 -0.006 0.000 0.273 134 K C -0.524 176.017 176.600 -0.098 0.000 1.123 134 K CA 0.885 57.119 56.287 -0.088 0.000 0.800 134 K CB -2.156 30.302 32.500 -0.070 0.000 1.238 134 K HN 0.336 nan 8.250 nan 0.000 0.492 135 I N 0.881 121.404 120.570 -0.079 0.000 2.355 135 I HA 0.315 4.481 4.170 -0.006 0.000 0.288 135 I C 0.642 176.721 176.117 -0.063 0.000 0.999 135 I CA -0.641 60.633 61.300 -0.043 0.000 1.163 135 I CB 1.692 39.709 38.000 0.029 0.000 1.316 135 I HN 0.158 nan 8.210 nan 0.000 0.454 136 A N 5.314 128.020 122.820 -0.190 0.000 2.309 136 A HA 0.264 4.580 4.320 -0.006 0.000 0.298 136 A C 0.778 178.223 177.584 -0.231 0.000 1.165 136 A CA -0.313 51.480 52.037 -0.407 0.000 0.821 136 A CB 0.381 18.743 19.000 -1.064 0.000 1.102 136 A HN 0.890 nan 8.150 nan 0.000 0.500 137 H N 1.696 120.644 119.070 -0.204 0.000 2.343 137 H HA -0.069 4.483 4.556 -0.006 0.000 0.303 137 H C -0.053 175.273 175.328 -0.003 0.000 1.068 137 H CA 1.891 57.874 56.048 -0.107 0.000 1.359 137 H CB -0.024 29.657 29.762 -0.135 0.000 1.402 137 H HN 0.770 nan 8.280 nan 0.000 0.515 138 F N 0.112 120.148 119.950 0.143 0.000 3.006 138 F HA -0.224 4.300 4.527 -0.004 0.000 0.289 138 F C 0.206 176.068 175.800 0.103 0.000 0.772 138 F CA 1.380 59.475 58.000 0.158 0.000 1.162 138 F CB -1.633 37.377 39.000 0.018 0.000 1.382 138 F HN 0.322 nan 8.300 nan 0.000 0.406 139 D N 0.237 120.793 120.400 0.261 0.000 2.996 139 D HA 0.250 4.887 4.640 -0.006 0.000 0.343 139 D C -0.252 176.222 176.300 0.290 0.000 1.574 139 D CA -0.038 54.084 54.000 0.204 0.000 0.773 139 D CB -0.023 40.766 40.800 -0.019 0.000 1.241 139 D HN 0.116 nan 8.370 nan 0.000 0.469 140 L N 2.239 123.642 121.223 0.299 0.000 2.456 140 L HA 0.261 4.598 4.340 -0.006 0.000 0.277 140 L C 0.559 177.340 176.870 -0.149 0.000 1.124 140 L CA 0.467 55.314 54.840 0.012 0.000 0.880 140 L CB 0.097 42.154 42.059 -0.003 0.000 1.192 140 L HN 0.080 nan 8.230 nan 0.000 0.463 141 K N 2.662 122.859 120.400 -0.338 0.000 2.579 141 K HA 0.455 4.771 4.320 -0.006 0.000 0.284 141 K C -2.796 173.460 176.600 -0.574 0.000 0.990 141 K CA -1.684 54.131 56.287 -0.786 0.000 0.880 141 K CB 1.568 33.377 32.500 -1.152 0.000 1.488 141 K HN -0.140 nan 8.250 nan 0.000 0.425 142 P HA -0.292 nan 4.420 nan 0.000 0.217 142 P C 0.912 177.967 177.300 -0.409 0.000 1.151 142 P CA 1.821 64.501 63.100 -0.701 0.000 0.849 142 P CB 0.083 31.181 31.700 -1.003 0.000 0.787 143 E N -1.405 118.626 120.200 -0.282 0.000 2.427 143 E HA -0.095 4.252 4.350 -0.006 0.000 0.196 143 E C 0.885 177.422 176.600 -0.104 0.000 1.028 143 E CA 0.593 56.909 56.400 -0.140 0.000 0.864 143 E CB -0.658 28.994 29.700 -0.080 0.000 0.813 143 E HN 0.182 nan 8.360 nan 0.000 0.514 144 N N 0.761 119.377 118.700 -0.140 0.000 2.268 144 N HA 0.197 4.933 4.740 -0.006 0.000 0.204 144 N C -0.391 175.053 175.510 -0.111 0.000 1.124 144 N CA 0.226 53.221 53.050 -0.091 0.000 0.838 144 N CB 0.657 39.108 38.487 -0.060 0.000 0.994 144 N HN 0.277 nan 8.380 nan 0.000 0.489 145 I N 1.558 122.053 120.570 -0.125 0.000 2.428 145 I HA 0.257 4.423 4.170 -0.006 0.000 0.279 145 I C -0.091 176.007 176.117 -0.032 0.000 1.040 145 I CA -0.170 61.076 61.300 -0.089 0.000 1.171 145 I CB 0.624 38.554 38.000 -0.115 0.000 1.312 145 I HN -0.264 nan 8.210 nan 0.000 0.470 146 M N 5.713 125.314 119.600 0.002 0.000 2.753 146 M HA 0.613 5.090 4.480 -0.006 0.000 0.299 146 M C -0.446 175.875 176.300 0.035 0.000 1.219 146 M CA -0.716 54.599 55.300 0.026 0.000 0.900 146 M CB 2.146 34.767 32.600 0.035 0.000 1.628 146 M HN 0.317 nan 8.290 nan 0.000 0.502 147 L N 0.616 121.855 121.223 0.026 0.000 2.342 147 L HA 0.404 4.740 4.340 -0.006 0.000 0.271 147 L C 1.099 177.982 176.870 0.022 0.000 1.008 147 L CA -0.560 54.283 54.840 0.006 0.000 0.818 147 L CB 2.027 44.039 42.059 -0.078 0.000 1.296 147 L HN 0.652 nan 8.230 nan 0.000 0.427 148 L N 0.348 121.598 121.223 0.044 0.000 1.988 148 L HA -0.022 4.314 4.340 -0.006 0.000 0.207 148 L C 0.125 177.011 176.870 0.028 0.000 1.071 148 L CA 1.616 56.486 54.840 0.051 0.000 0.744 148 L CB 0.154 42.265 42.059 0.087 0.000 0.893 148 L HN 0.716 nan 8.230 nan 0.000 0.433 149 D N -2.737 117.671 120.400 0.013 0.000 2.857 149 D HA 0.181 4.817 4.640 -0.006 0.000 0.227 149 D C 0.073 176.336 176.300 -0.062 0.000 1.192 149 D CA -0.435 53.564 54.000 -0.001 0.000 0.857 149 D CB 1.588 42.405 40.800 0.027 0.000 1.645 149 D HN -0.176 nan 8.370 nan 0.000 0.482 150 K N 0.919 121.303 120.400 -0.027 0.000 2.262 150 K HA 0.159 4.475 4.320 -0.006 0.000 0.200 150 K C 0.610 177.244 176.600 0.057 0.000 1.049 150 K CA 0.188 56.465 56.287 -0.015 0.000 0.979 150 K CB 0.240 32.813 32.500 0.121 0.000 0.773 150 K HN 0.322 nan 8.250 nan 0.000 0.474 151 N N 1.978 120.709 118.700 0.051 0.000 2.375 151 N HA 0.067 4.804 4.740 -0.006 0.000 0.220 151 N C -0.073 175.466 175.510 0.048 0.000 1.170 151 N CA 0.369 53.459 53.050 0.067 0.000 0.833 151 N CB 0.128 38.646 38.487 0.052 0.000 1.069 151 N HN 0.354 nan 8.380 nan 0.000 0.479 152 I N -3.509 117.077 120.570 0.027 0.000 2.846 152 I HA 0.476 4.642 4.170 -0.006 0.000 0.307 152 I C -1.926 174.208 176.117 0.028 0.000 1.053 152 I CA -2.203 59.104 61.300 0.011 0.000 1.050 152 I CB 2.026 40.014 38.000 -0.021 0.000 1.239 152 I HN -0.342 nan 8.210 nan 0.000 0.439 153 P HA -0.033 nan 4.420 nan 0.000 0.214 153 P C 0.150 177.493 177.300 0.072 0.000 1.163 153 P CA 1.496 64.630 63.100 0.055 0.000 0.889 153 P CB 0.076 31.781 31.700 0.008 0.000 0.790 154 I N -1.185 119.348 120.570 -0.061 0.000 2.464 154 I HA 0.303 4.469 4.170 -0.006 0.000 0.277 154 I C -2.553 173.388 176.117 -0.293 0.000 1.040 154 I CA -2.664 58.553 61.300 -0.139 0.000 1.153 154 I CB 1.515 39.337 38.000 -0.298 0.000 1.274 154 I HN -0.231 nan 8.210 nan 0.000 0.469 155 P HA 0.030 nan 4.420 nan 0.000 0.269 155 P C -0.831 176.293 177.300 -0.294 0.000 1.211 155 P CA 0.293 63.198 63.100 -0.325 0.000 0.781 155 P CB 0.296 31.711 31.700 -0.475 0.000 0.877 156 H N 0.439 119.500 119.070 -0.016 0.000 2.517 156 H HA 0.368 4.920 4.556 -0.006 0.000 0.317 156 H C 0.285 175.640 175.328 0.044 0.000 1.080 156 H CA -0.502 55.560 56.048 0.024 0.000 1.301 156 H CB 0.292 30.062 29.762 0.013 0.000 1.425 156 H HN 0.261 nan 8.280 nan 0.000 0.471 157 I N 3.277 123.958 120.570 0.185 0.000 2.581 157 I HA 0.162 4.328 4.170 -0.006 0.000 0.288 157 I C 0.035 176.222 176.117 0.116 0.000 1.047 157 I CA -0.367 61.013 61.300 0.135 0.000 1.374 157 I CB 0.662 38.747 38.000 0.142 0.000 1.423 157 I HN 0.386 nan 8.210 nan 0.000 0.549 158 K N 6.913 127.364 120.400 0.084 0.000 2.507 158 K HA 0.507 4.823 4.320 -0.006 0.000 0.252 158 K C -0.987 175.647 176.600 0.057 0.000 0.943 158 K CA -0.658 55.678 56.287 0.081 0.000 0.808 158 K CB 2.285 34.836 32.500 0.086 0.000 1.142 158 K HN 0.492 nan 8.250 nan 0.000 0.426 159 L N 5.153 126.409 121.223 0.055 0.000 2.349 159 L HA 0.471 4.807 4.340 -0.006 0.000 0.275 159 L C 0.771 177.713 176.870 0.119 0.000 1.115 159 L CA -0.508 54.327 54.840 -0.009 0.000 0.820 159 L CB 0.229 42.224 42.059 -0.108 0.000 1.135 159 L HN 0.559 nan 8.230 nan 0.000 0.445 160 I N -1.468 119.133 120.570 0.052 0.000 3.294 160 I HA 0.608 4.774 4.170 -0.006 0.000 0.311 160 I C -0.761 175.412 176.117 0.093 0.000 1.111 160 I CA -0.908 60.491 61.300 0.165 0.000 0.976 160 I CB 1.884 39.954 38.000 0.116 0.000 1.260 160 I HN 0.472 nan 8.210 nan 0.000 0.474 161 D N 1.330 121.836 120.400 0.176 0.000 3.908 161 D HA -0.215 4.421 4.640 -0.006 0.000 0.237 161 D C -1.102 175.141 176.300 -0.095 0.000 1.091 161 D CA 0.744 54.798 54.000 0.090 0.000 1.147 161 D CB -0.609 40.210 40.800 0.032 0.000 0.857 161 D HN 0.549 nan 8.370 nan 0.000 0.410 162 F N 0.914 120.854 119.950 -0.016 0.000 2.983 162 F HA 0.404 4.928 4.527 -0.006 0.000 0.307 162 F C 2.009 177.749 175.800 -0.098 0.000 1.218 162 F CA 0.043 57.978 58.000 -0.110 0.000 1.323 162 F CB 0.832 39.820 39.000 -0.021 0.000 0.989 162 F HN 0.344 nan 8.300 nan 0.000 0.509 163 G N -0.395 108.411 108.800 0.011 0.000 2.650 163 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.214 163 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.214 163 G C 1.213 176.090 174.900 -0.038 0.000 1.136 163 G CA 0.411 45.520 45.100 0.015 0.000 0.789 163 G HN 0.437 nan 8.290 nan 0.000 0.536 164 L N 0.005 121.154 121.223 -0.122 0.000 2.858 164 L HA 0.413 4.749 4.340 -0.006 0.000 0.251 164 L C 1.481 178.321 176.870 -0.050 0.000 1.149 164 L CA -0.460 54.249 54.840 -0.217 0.000 0.955 164 L CB 0.424 42.210 42.059 -0.456 0.000 1.289 164 L HN 0.149 nan 8.230 nan 0.000 0.542 165 A N -0.237 122.587 122.820 0.006 0.000 2.429 165 A HA 0.305 4.621 4.320 -0.006 0.000 0.242 165 A C -0.760 176.950 177.584 0.210 0.000 1.088 165 A CA 0.542 52.650 52.037 0.118 0.000 0.784 165 A CB 0.057 19.166 19.000 0.182 0.000 1.038 165 A HN 0.406 nan 8.150 nan 0.000 0.501 166 H N -0.725 118.370 119.070 0.043 0.000 3.099 166 H HA 0.294 4.846 4.556 -0.006 0.000 0.342 166 H C -1.091 174.167 175.328 -0.115 0.000 1.054 166 H CA -0.400 55.608 56.048 -0.066 0.000 1.328 166 H CB 1.071 30.743 29.762 -0.150 0.000 1.876 166 H HN 0.782 nan 8.280 nan 0.000 0.495 167 E N 4.336 124.412 120.200 -0.207 0.000 2.351 167 E HA 0.091 4.437 4.350 -0.006 0.000 0.266 167 E C -0.061 176.497 176.600 -0.071 0.000 1.031 167 E CA -0.172 56.150 56.400 -0.130 0.000 0.911 167 E CB 0.666 30.277 29.700 -0.148 0.000 0.986 167 E HN 0.282 nan 8.360 nan 0.000 0.446 168 I N 3.805 124.347 120.570 -0.047 0.000 2.325 168 I HA 0.097 4.263 4.170 -0.006 0.000 0.291 168 I C 0.372 176.481 176.117 -0.013 0.000 1.019 168 I CA -0.130 61.160 61.300 -0.016 0.000 1.302 168 I CB 0.678 38.661 38.000 -0.027 0.000 1.401 168 I HN 0.462 nan 8.210 nan 0.000 0.485 169 E N 4.700 124.906 120.200 0.010 0.000 2.174 169 E HA 0.245 4.591 4.350 -0.006 0.000 0.282 169 E C -0.922 175.691 176.600 0.021 0.000 0.992 169 E CA -0.728 55.678 56.400 0.010 0.000 0.803 169 E CB 1.069 30.780 29.700 0.019 0.000 1.090 169 E HN 0.426 nan 8.360 nan 0.000 0.396 170 D N 1.578 121.984 120.400 0.011 0.000 2.424 170 D HA 0.245 4.881 4.640 -0.006 0.000 0.244 170 D C 1.245 177.556 176.300 0.019 0.000 1.134 170 D CA 1.284 55.292 54.000 0.014 0.000 0.881 170 D CB 0.902 41.706 40.800 0.007 0.000 1.191 170 D HN 0.669 nan 8.370 nan 0.000 0.445 171 G N 0.978 109.791 108.800 0.022 0.000 2.579 171 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.222 171 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.222 171 G C 0.378 175.295 174.900 0.029 0.000 1.201 171 G CA 0.021 45.133 45.100 0.021 0.000 0.710 171 G HN 0.580 nan 8.290 nan 0.000 0.516 172 V N 2.721 122.659 119.914 0.040 0.000 2.485 172 V HA 0.341 4.457 4.120 -0.006 0.000 0.287 172 V C 0.851 176.995 176.094 0.083 0.000 1.022 172 V CA 0.460 62.796 62.300 0.059 0.000 1.067 172 V CB 1.271 33.136 31.823 0.070 0.000 0.967 172 V HN 0.523 nan 8.190 nan 0.000 0.479 173 E N 3.803 124.044 120.200 0.068 0.000 2.338 173 E HA 0.252 4.598 4.350 -0.006 0.000 0.272 173 E C -1.152 175.526 176.600 0.130 0.000 1.029 173 E CA -0.449 55.987 56.400 0.060 0.000 0.872 173 E CB 0.671 30.365 29.700 -0.009 0.000 1.015 173 E HN 0.536 nan 8.360 nan 0.000 0.417 174 F N 5.284 125.201 119.950 -0.056 0.000 2.646 174 F HA 0.347 4.871 4.527 -0.005 0.000 0.364 174 F C -1.046 174.669 175.800 -0.142 0.000 1.137 174 F CA -0.751 57.199 58.000 -0.082 0.000 1.085 174 F CB 0.507 39.469 39.000 -0.063 0.000 1.331 174 F HN 0.208 nan 8.300 nan 0.000 0.472 175 K N 4.068 124.108 120.400 -0.599 0.000 2.164 175 K HA 0.501 4.817 4.320 -0.006 0.000 0.258 175 K C -0.939 175.281 176.600 -0.634 0.000 0.951 175 K CA -1.044 54.861 56.287 -0.636 0.000 0.844 175 K CB 2.015 34.049 32.500 -0.777 0.000 1.099 175 K HN 0.542 nan 8.250 nan 0.000 0.435 176 N N 1.353 119.764 118.700 -0.481 0.000 3.046 176 N HA 0.444 5.180 4.740 -0.006 0.000 0.243 176 N C -1.864 173.436 175.510 -0.350 0.000 1.452 176 N CA -0.606 52.260 53.050 -0.307 0.000 0.882 176 N CB 1.310 39.608 38.487 -0.315 0.000 1.425 176 N HN 0.482 nan 8.380 nan 0.000 0.517 177 I N 2.389 122.803 120.570 -0.261 0.000 2.439 177 I HA 0.516 4.683 4.170 -0.006 0.000 0.283 177 I C -1.106 174.906 176.117 -0.175 0.000 1.023 177 I CA -0.642 60.462 61.300 -0.328 0.000 1.100 177 I CB 0.599 38.473 38.000 -0.210 0.000 1.238 177 I HN 0.470 nan 8.210 nan 0.000 0.445 178 F N 3.508 123.407 119.950 -0.086 0.000 2.779 178 F HA 0.940 5.463 4.527 -0.007 0.000 0.316 178 F C -0.016 175.783 175.800 -0.002 0.000 1.164 178 F CA -0.959 57.019 58.000 -0.037 0.000 0.924 178 F CB 0.715 39.691 39.000 -0.040 0.000 1.348 178 F HN 0.695 nan 8.300 nan 0.000 0.467 179 G N 0.064 109.107 108.800 0.406 0.000 2.661 179 G HA2 0.249 4.205 3.960 -0.006 0.000 0.685 179 G HA3 0.249 4.205 3.960 -0.006 0.000 0.685 179 G C -1.103 173.922 174.900 0.210 0.000 1.298 179 G CA -0.581 44.716 45.100 0.329 0.000 0.855 179 G HN 1.078 nan 8.290 nan 0.000 0.560 180 T N 2.944 117.645 114.554 0.246 0.000 2.728 180 T HA 0.493 4.839 4.350 -0.006 0.000 0.296 180 T C -1.005 173.810 174.700 0.192 0.000 0.940 180 T CA -0.429 61.811 62.100 0.233 0.000 1.013 180 T CB 1.616 70.693 68.868 0.349 0.000 0.912 180 T HN 0.369 nan 8.240 nan 0.000 0.484 181 P HA -0.210 nan 4.420 nan 0.000 0.218 181 P C 1.427 178.716 177.300 -0.018 0.000 1.152 181 P CA 0.994 64.103 63.100 0.016 0.000 0.857 181 P CB 0.264 31.958 31.700 -0.009 0.000 0.787 182 E N -1.671 118.462 120.200 -0.112 0.000 2.171 182 E HA -0.193 4.153 4.350 -0.006 0.000 0.197 182 E C 0.856 177.203 176.600 -0.422 0.000 0.997 182 E CA 1.079 57.253 56.400 -0.376 0.000 0.810 182 E CB -0.301 28.950 29.700 -0.749 0.000 0.738 182 E HN 0.297 nan 8.360 nan 0.000 0.467 183 F N -0.427 119.634 119.950 0.186 0.000 2.706 183 F HA 0.151 4.674 4.527 -0.007 0.000 0.313 183 F C 0.418 176.399 175.800 0.301 0.000 1.096 183 F CA -0.668 57.484 58.000 0.252 0.000 1.219 183 F CB 0.806 39.924 39.000 0.196 0.000 1.051 183 F HN -0.149 nan 8.300 nan 0.000 0.568 184 V N -0.171 119.913 119.914 0.284 0.000 2.732 184 V HA 0.768 4.884 4.120 -0.006 0.000 0.297 184 V C 0.415 176.346 176.094 -0.271 0.000 1.060 184 V CA -1.341 61.010 62.300 0.086 0.000 1.038 184 V CB 0.696 32.496 31.823 -0.039 0.000 1.003 184 V HN 0.096 nan 8.190 nan 0.000 0.481 185 A N 4.254 126.734 122.820 -0.565 0.000 2.313 185 A HA 0.625 4.941 4.320 -0.006 0.000 0.261 185 A C -1.160 175.838 177.584 -0.977 0.000 1.090 185 A CA -1.223 49.972 52.037 -1.404 0.000 0.807 185 A CB -0.059 18.477 19.000 -0.773 0.000 1.055 185 A HN 0.791 nan 8.150 nan 0.000 0.492 186 P HA -0.201 nan 4.420 nan 0.000 0.216 186 P C 1.273 178.330 177.300 -0.406 0.000 1.150 186 P CA 1.651 64.367 63.100 -0.640 0.000 0.837 186 P CB 0.058 31.420 31.700 -0.563 0.000 0.786 187 E N 0.171 120.150 120.200 -0.369 0.000 2.153 187 E HA -0.159 4.187 4.350 -0.006 0.000 0.194 187 E C 1.955 178.397 176.600 -0.264 0.000 0.988 187 E CA 1.204 57.453 56.400 -0.252 0.000 0.811 187 E CB -1.215 28.375 29.700 -0.183 0.000 0.746 187 E HN 0.284 nan 8.360 nan 0.000 0.466 188 I N 1.329 121.706 120.570 -0.321 0.000 2.202 188 I HA -0.219 3.947 4.170 -0.006 0.000 0.242 188 I C 2.612 178.551 176.117 -0.296 0.000 1.091 188 I CA 0.933 62.007 61.300 -0.378 0.000 1.368 188 I CB -0.256 37.472 38.000 -0.454 0.000 1.058 188 I HN -0.045 nan 8.210 nan 0.000 0.410 189 V N 0.986 120.736 119.914 -0.273 0.000 2.427 189 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 189 V C 1.794 177.798 176.094 -0.150 0.000 1.051 189 V CA 1.653 63.829 62.300 -0.207 0.000 1.048 189 V CB -0.798 30.898 31.823 -0.211 0.000 0.666 189 V HN 0.458 nan 8.190 nan 0.000 0.456 190 N N -0.644 117.965 118.700 -0.152 0.000 2.461 190 N HA -0.065 4.672 4.740 -0.006 0.000 0.188 190 N C 0.621 176.121 175.510 -0.016 0.000 1.134 190 N CA 0.204 53.197 53.050 -0.094 0.000 0.878 190 N CB -0.253 38.163 38.487 -0.118 0.000 0.972 190 N HN 0.577 nan 8.380 nan 0.000 0.456 191 Y N 1.017 121.191 120.300 -0.209 0.000 3.168 191 Y HA -0.320 4.229 4.550 -0.001 0.000 0.207 191 Y C -0.422 175.371 175.900 -0.178 0.000 1.280 191 Y CA -0.008 57.966 58.100 -0.210 0.000 1.235 191 Y CB -2.013 36.341 38.460 -0.177 0.000 1.370 191 Y HN 0.162 nan 8.280 nan 0.000 0.537 192 E N 0.736 120.777 120.200 -0.264 0.000 2.254 192 E HA 0.456 4.802 4.350 -0.006 0.000 0.258 192 E C -2.372 174.054 176.600 -0.290 0.000 1.033 192 E CA -2.179 54.057 56.400 -0.273 0.000 0.893 192 E CB 0.761 30.357 29.700 -0.173 0.000 1.204 192 E HN 0.061 nan 8.360 nan 0.000 0.425 193 P HA 0.044 nan 4.420 nan 0.000 0.268 193 P C -0.888 176.372 177.300 -0.068 0.000 1.204 193 P CA 0.411 63.419 63.100 -0.154 0.000 0.768 193 P CB 0.387 32.033 31.700 -0.090 0.000 0.842 194 L N 2.068 123.295 121.223 0.006 0.000 2.352 194 L HA 0.853 5.189 4.340 -0.006 0.000 0.269 194 L C 1.131 178.187 176.870 0.310 0.000 1.034 194 L CA -0.183 54.758 54.840 0.168 0.000 0.806 194 L CB 1.574 43.738 42.059 0.175 0.000 1.244 194 L HN 0.529 nan 8.230 nan 0.000 0.447 195 G N 0.068 109.076 108.800 0.348 0.000 2.772 195 G HA2 0.325 4.282 3.960 -0.006 0.000 0.284 195 G HA3 0.325 4.282 3.960 -0.006 0.000 0.284 195 G C 0.146 175.085 174.900 0.064 0.000 1.217 195 G CA -0.727 44.498 45.100 0.208 0.000 0.831 195 G HN 0.439 nan 8.290 nan 0.000 0.523 196 L N 0.251 121.412 121.223 -0.103 0.000 2.275 196 L HA 0.027 4.363 4.340 -0.006 0.000 0.215 196 L C 2.590 179.430 176.870 -0.050 0.000 1.119 196 L CA 1.099 55.747 54.840 -0.320 0.000 0.790 196 L CB -0.308 41.426 42.059 -0.542 0.000 0.919 196 L HN 0.525 nan 8.230 nan 0.000 0.443 197 E N 0.840 121.077 120.200 0.062 0.000 2.110 197 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 197 E C 2.367 179.086 176.600 0.198 0.000 0.988 197 E CA 1.211 57.696 56.400 0.141 0.000 0.804 197 E CB -0.337 29.433 29.700 0.116 0.000 0.745 197 E HN 0.425 nan 8.360 nan 0.000 0.458 198 A N 1.588 124.534 122.820 0.210 0.000 1.958 198 A HA -0.297 4.019 4.320 -0.006 0.000 0.221 198 A C 1.584 179.357 177.584 0.314 0.000 1.178 198 A CA 2.118 54.318 52.037 0.271 0.000 0.642 198 A CB -0.667 18.592 19.000 0.431 0.000 0.816 198 A HN 0.134 nan 8.150 nan 0.000 0.453 199 D N -0.695 119.855 120.400 0.251 0.000 2.178 199 D HA -0.129 4.507 4.640 -0.006 0.000 0.201 199 D C 1.942 178.382 176.300 0.234 0.000 0.980 199 D CA 1.160 55.310 54.000 0.249 0.000 0.842 199 D CB -0.269 40.696 40.800 0.275 0.000 0.948 199 D HN 0.330 nan 8.370 nan 0.000 0.472 200 M N -0.703 119.042 119.600 0.241 0.000 2.200 200 M HA -0.096 4.380 4.480 -0.006 0.000 0.265 200 M C 2.133 178.542 176.300 0.181 0.000 1.066 200 M CA 0.674 56.077 55.300 0.172 0.000 1.127 200 M CB -1.244 31.450 32.600 0.156 0.000 1.379 200 M HN 0.307 nan 8.290 nan 0.000 0.420 201 W N 1.568 122.908 121.300 0.067 0.000 2.338 201 W HA -0.197 4.459 4.660 -0.005 0.000 0.304 201 W C 1.966 178.546 176.519 0.102 0.000 1.212 201 W CA 1.951 59.332 57.345 0.060 0.000 1.264 201 W CB -0.527 28.964 29.460 0.052 0.000 1.142 201 W HN 0.215 nan 8.180 nan 0.000 0.512 202 S N 1.178 117.129 115.700 0.417 0.000 2.368 202 S HA -0.192 4.274 4.470 -0.006 0.000 0.225 202 S C 1.849 176.564 174.600 0.192 0.000 1.030 202 S CA 1.678 60.085 58.200 0.345 0.000 0.999 202 S CB -0.544 62.855 63.200 0.332 0.000 0.844 202 S HN 0.259 nan 8.310 nan 0.000 0.459 203 I N 1.565 122.219 120.570 0.141 0.000 2.208 203 I HA -0.198 3.969 4.170 -0.006 0.000 0.245 203 I C 2.646 178.829 176.117 0.110 0.000 1.097 203 I CA 1.230 62.606 61.300 0.128 0.000 1.363 203 I CB -0.788 37.282 38.000 0.118 0.000 1.051 203 I HN 0.377 nan 8.210 nan 0.000 0.413 204 G N 0.276 109.056 108.800 -0.034 0.000 2.418 204 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.217 204 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.217 204 G C 1.698 176.568 174.900 -0.049 0.000 1.158 204 G CA 0.968 45.986 45.100 -0.137 0.000 0.771 204 G HN 0.255 nan 8.290 nan 0.000 0.545 205 V N 1.148 121.028 119.914 -0.057 0.000 2.295 205 V HA -0.172 3.944 4.120 -0.006 0.000 0.246 205 V C 2.800 179.072 176.094 0.298 0.000 1.049 205 V CA 1.698 64.043 62.300 0.075 0.000 1.024 205 V CB -0.448 31.510 31.823 0.226 0.000 0.648 205 V HN 0.389 nan 8.190 nan 0.000 0.447 206 I N 0.113 120.880 120.570 0.329 0.000 2.163 206 I HA -0.264 3.902 4.170 -0.006 0.000 0.243 206 I C 2.555 178.942 176.117 0.450 0.000 1.085 206 I CA 2.050 63.583 61.300 0.388 0.000 1.347 206 I CB -0.713 37.431 38.000 0.240 0.000 1.044 206 I HN 0.318 nan 8.210 nan 0.000 0.408 207 T N -0.310 114.471 114.554 0.378 0.000 2.788 207 T HA -0.255 4.092 4.350 -0.006 0.000 0.268 207 T C 1.772 176.692 174.700 0.368 0.000 1.044 207 T CA 1.432 63.772 62.100 0.400 0.000 1.139 207 T CB -0.496 68.650 68.868 0.464 0.000 0.867 207 T HN 0.326 nan 8.240 nan 0.000 0.454 208 Y N 1.597 122.027 120.300 0.216 0.000 2.128 208 Y HA -0.146 4.401 4.550 -0.005 0.000 0.284 208 Y C 1.994 178.054 175.900 0.266 0.000 1.154 208 Y CA 1.047 59.290 58.100 0.237 0.000 1.149 208 Y CB -0.444 38.041 38.460 0.041 0.000 0.976 208 Y HN 0.192 nan 8.280 nan 0.000 0.505 209 I N -0.708 120.175 120.570 0.522 0.000 2.286 209 I HA -0.265 3.902 4.170 -0.006 0.000 0.245 209 I C 2.438 178.743 176.117 0.313 0.000 1.104 209 I CA 1.090 62.657 61.300 0.445 0.000 1.397 209 I CB -0.399 37.962 38.000 0.602 0.000 1.072 209 I HN 0.259 nan 8.210 nan 0.000 0.417 210 L N 0.508 121.910 121.223 0.299 0.000 2.079 210 L HA -0.218 4.119 4.340 -0.006 0.000 0.210 210 L C 2.353 179.168 176.870 -0.092 0.000 1.081 210 L CA 1.588 56.428 54.840 0.000 0.000 0.752 210 L CB -0.048 42.105 42.059 0.157 0.000 0.896 210 L HN 0.218 nan 8.230 nan 0.000 0.433 211 L N -1.490 119.751 121.223 0.031 0.000 2.209 211 L HA -0.064 4.272 4.340 -0.006 0.000 0.207 211 L C 2.383 179.146 176.870 -0.178 0.000 1.094 211 L CA 1.135 55.957 54.840 -0.031 0.000 0.790 211 L CB -0.224 41.878 42.059 0.071 0.000 0.932 211 L HN 0.425 nan 8.230 nan 0.000 0.447 212 S N -2.361 113.187 115.700 -0.253 0.000 2.731 212 S HA 0.304 4.770 4.470 -0.006 0.000 0.244 212 S C 1.526 176.057 174.600 -0.114 0.000 1.084 212 S CA 0.507 58.453 58.200 -0.424 0.000 0.877 212 S CB 1.190 63.727 63.200 -1.104 0.000 0.798 212 S HN 0.353 nan 8.310 nan 0.000 0.496 213 G N 1.504 110.308 108.800 0.008 0.000 2.232 213 G HA2 -0.029 3.928 3.960 -0.006 0.000 0.226 213 G HA3 -0.029 3.928 3.960 -0.006 0.000 0.226 213 G C 0.270 175.107 174.900 -0.105 0.000 0.996 213 G CA -0.019 45.073 45.100 -0.014 0.000 0.626 213 G HN 1.319 nan 8.290 nan 0.000 0.509 214 A N 0.074 122.754 122.820 -0.234 0.000 2.302 214 A HA 0.812 5.128 4.320 -0.006 0.000 0.285 214 A C 0.541 178.180 177.584 0.091 0.000 1.105 214 A CA 0.885 52.759 52.037 -0.271 0.000 0.816 214 A CB 1.197 19.702 19.000 -0.824 0.000 1.067 214 A HN 1.363 nan 8.150 nan 0.000 0.489 215 S N 1.275 116.977 115.700 0.004 0.000 2.508 215 S HA 0.527 4.994 4.470 -0.006 0.000 0.284 215 S C -1.352 173.059 174.600 -0.315 0.000 1.192 215 S CA -1.587 56.580 58.200 -0.055 0.000 1.070 215 S CB 0.905 64.049 63.200 -0.093 0.000 1.004 215 S HN 0.558 nan 8.310 nan 0.000 0.493 216 P HA 0.042 nan 4.420 nan 0.000 0.218 216 P C 0.399 177.094 177.300 -1.008 0.000 1.152 216 P CA 1.186 63.418 63.100 -1.446 0.000 0.826 216 P CB 0.014 30.351 31.700 -2.272 0.000 0.790 217 F N -1.697 118.084 119.950 -0.281 0.000 2.682 217 F HA 0.264 4.788 4.527 -0.006 0.000 0.308 217 F C 0.987 176.724 175.800 -0.106 0.000 1.093 217 F CA -0.799 57.123 58.000 -0.130 0.000 1.244 217 F CB -0.472 38.497 39.000 -0.050 0.000 1.052 217 F HN -0.222 nan 8.300 nan 0.000 0.573 218 L N 1.825 123.036 121.223 -0.020 0.000 2.534 218 L HA 0.442 4.778 4.340 -0.006 0.000 0.271 218 L C 0.600 177.465 176.870 -0.008 0.000 1.178 218 L CA 0.064 54.884 54.840 -0.033 0.000 0.907 218 L CB -0.251 41.762 42.059 -0.077 0.000 1.164 218 L HN 0.162 nan 8.230 nan 0.000 0.482 219 G N 3.207 112.010 108.800 0.005 0.000 2.613 219 G HA2 0.218 4.175 3.960 -0.006 0.000 0.303 219 G HA3 0.218 4.175 3.960 -0.006 0.000 0.303 219 G C 0.207 175.109 174.900 0.004 0.000 1.312 219 G CA -0.244 44.863 45.100 0.011 0.000 1.036 219 G HN 0.662 nan 8.290 nan 0.000 0.513 220 D N -0.855 119.550 120.400 0.008 0.000 2.234 220 D HA 0.026 4.663 4.640 -0.006 0.000 0.205 220 D C 1.580 177.881 176.300 0.002 0.000 0.962 220 D CA 1.465 55.469 54.000 0.006 0.000 0.855 220 D CB 0.241 41.047 40.800 0.009 0.000 0.951 220 D HN 0.471 nan 8.370 nan 0.000 0.500 221 T N -3.065 111.490 114.554 0.002 0.000 2.907 221 T HA 0.341 4.687 4.350 -0.006 0.000 0.290 221 T C 0.868 175.566 174.700 -0.004 0.000 1.066 221 T CA -0.835 61.264 62.100 -0.002 0.000 1.012 221 T CB 2.944 71.810 68.868 -0.002 0.000 1.184 221 T HN -0.250 nan 8.240 nan 0.000 0.522 222 K N 0.033 120.429 120.400 -0.007 0.000 2.026 222 K HA -0.168 4.148 4.320 -0.006 0.000 0.208 222 K C 2.339 178.930 176.600 -0.014 0.000 1.048 222 K CA 1.560 57.840 56.287 -0.011 0.000 0.929 222 K CB -0.301 32.191 32.500 -0.012 0.000 0.713 222 K HN 0.734 nan 8.250 nan 0.000 0.439 223 Q N 0.747 120.539 119.800 -0.014 0.000 2.062 223 Q HA -0.278 4.058 4.340 -0.006 0.000 0.209 223 Q C 1.798 177.792 176.000 -0.010 0.000 0.996 223 Q CA 2.253 58.047 55.803 -0.016 0.000 0.859 223 Q CB -0.089 28.641 28.738 -0.013 0.000 0.920 223 Q HN 0.439 nan 8.270 nan 0.000 0.415 224 E N -0.710 119.489 120.200 -0.002 0.000 2.085 224 E HA -0.168 4.179 4.350 -0.006 0.000 0.194 224 E C 2.067 178.678 176.600 0.017 0.000 0.994 224 E CA 1.740 58.145 56.400 0.008 0.000 0.801 224 E CB -0.083 29.624 29.700 0.012 0.000 0.743 224 E HN 0.482 nan 8.360 nan 0.000 0.453 225 T N 1.904 116.465 114.554 0.012 0.000 2.708 225 T HA -0.140 4.206 4.350 -0.006 0.000 0.266 225 T C 2.050 176.756 174.700 0.010 0.000 1.037 225 T CA 0.894 63.008 62.100 0.023 0.000 1.146 225 T CB -0.261 68.608 68.868 0.002 0.000 0.865 225 T HN 0.095 nan 8.240 nan 0.000 0.435 226 L N 0.767 121.977 121.223 -0.022 0.000 2.083 226 L HA -0.089 4.247 4.340 -0.006 0.000 0.209 226 L C 3.066 179.905 176.870 -0.050 0.000 1.083 226 L CA 1.202 56.010 54.840 -0.054 0.000 0.752 226 L CB -0.711 41.312 42.059 -0.060 0.000 0.899 226 L HN 0.263 nan 8.230 nan 0.000 0.433 227 A N 0.177 122.985 122.820 -0.020 0.000 1.930 227 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 227 A C 2.048 179.644 177.584 0.021 0.000 1.175 227 A CA 1.581 53.613 52.037 -0.008 0.000 0.627 227 A CB -0.448 18.552 19.000 0.001 0.000 0.815 227 A HN 0.441 nan 8.150 nan 0.000 0.443 228 N N 0.254 118.991 118.700 0.061 0.000 2.142 228 N HA -0.074 4.662 4.740 -0.006 0.000 0.186 228 N C 1.665 177.276 175.510 0.169 0.000 1.023 228 N CA 1.482 54.631 53.050 0.164 0.000 0.852 228 N CB -0.421 38.208 38.487 0.238 0.000 0.998 228 N HN 0.557 nan 8.380 nan 0.000 0.424 229 I N 1.118 121.663 120.570 -0.041 0.000 2.179 229 I HA -0.231 3.935 4.170 -0.006 0.000 0.242 229 I C 2.364 178.329 176.117 -0.254 0.000 1.088 229 I CA 1.457 62.531 61.300 -0.377 0.000 1.357 229 I CB -0.581 37.200 38.000 -0.365 0.000 1.051 229 I HN 0.249 nan 8.210 nan 0.000 0.409 230 T N -2.222 112.240 114.554 -0.154 0.000 2.951 230 T HA -0.083 4.263 4.350 -0.006 0.000 0.268 230 T C 1.710 176.381 174.700 -0.050 0.000 1.073 230 T CA 1.155 63.177 62.100 -0.130 0.000 1.134 230 T CB -0.450 68.355 68.868 -0.105 0.000 0.884 230 T HN 0.416 nan 8.240 nan 0.000 0.479 231 S N 0.592 116.297 115.700 0.009 0.000 2.556 231 S HA 0.307 4.773 4.470 -0.006 0.000 0.216 231 S C 0.789 175.465 174.600 0.126 0.000 0.970 231 S CA 0.020 58.251 58.200 0.052 0.000 0.912 231 S CB -0.419 62.809 63.200 0.048 0.000 0.790 231 S HN 0.581 nan 8.310 nan 0.000 0.504 232 V N 1.013 121.047 119.914 0.199 0.000 5.616 232 V HA -0.198 3.918 4.120 -0.006 0.000 0.301 232 V C 0.145 176.514 176.094 0.459 0.000 0.564 232 V CA 0.934 63.497 62.300 0.438 0.000 0.653 232 V CB -3.130 28.928 31.823 0.390 0.000 0.372 232 V HN 0.618 nan 8.190 nan 0.000 1.029 233 S N 1.855 117.804 115.700 0.415 0.000 2.464 233 S HA 0.665 5.131 4.470 -0.006 0.000 0.313 233 S C -0.357 174.341 174.600 0.163 0.000 1.078 233 S CA -0.357 57.961 58.200 0.198 0.000 1.096 233 S CB 0.316 63.592 63.200 0.126 0.000 1.032 233 S HN 0.871 nan 8.310 nan 0.000 0.498 234 Y N 0.157 120.362 120.300 -0.158 0.000 2.638 234 Y HA 0.876 5.422 4.550 -0.007 0.000 0.339 234 Y C -0.867 174.835 175.900 -0.330 0.000 1.084 234 Y CA -1.594 56.255 58.100 -0.419 0.000 1.068 234 Y CB 0.974 38.905 38.460 -0.883 0.000 1.294 234 Y HN 0.432 nan 8.280 nan 0.000 0.480 235 D N -0.510 119.735 120.400 -0.259 0.000 2.579 235 D HA 0.351 4.987 4.640 -0.006 0.000 0.257 235 D C -1.667 174.421 176.300 -0.354 0.000 1.176 235 D CA -0.759 53.047 54.000 -0.323 0.000 0.914 235 D CB 1.022 41.760 40.800 -0.104 0.000 1.431 235 D HN 0.385 nan 8.370 nan 0.000 0.454 236 F N 0.268 120.154 119.950 -0.107 0.000 2.611 236 F HA 0.215 4.739 4.527 -0.005 0.000 0.321 236 F C 0.442 176.300 175.800 0.097 0.000 1.208 236 F CA -0.925 56.869 58.000 -0.343 0.000 1.249 236 F CB -0.077 38.626 39.000 -0.494 0.000 1.514 236 F HN 0.196 nan 8.300 nan 0.000 0.561 237 D N 1.886 122.534 120.400 0.413 0.000 2.502 237 D HA -0.101 4.535 4.640 -0.006 0.000 0.249 237 D C 1.408 177.915 176.300 0.345 0.000 1.188 237 D CA 0.562 54.781 54.000 0.364 0.000 0.890 237 D CB 0.745 41.810 40.800 0.442 0.000 1.140 237 D HN 0.349 nan 8.370 nan 0.000 0.505 238 E N 3.063 123.364 120.200 0.168 0.000 2.333 238 E HA -0.253 4.094 4.350 -0.006 0.000 0.200 238 E C 1.391 177.963 176.600 -0.046 0.000 1.010 238 E CA 0.591 57.041 56.400 0.084 0.000 0.841 238 E CB 0.107 29.820 29.700 0.021 0.000 0.757 238 E HN 0.757 nan 8.360 nan 0.000 0.508 239 E N -0.434 119.655 120.200 -0.185 0.000 2.153 239 E HA -0.176 4.171 4.350 -0.006 0.000 0.194 239 E C 1.247 177.505 176.600 -0.571 0.000 0.988 239 E CA 1.148 57.258 56.400 -0.483 0.000 0.811 239 E CB 0.006 29.221 29.700 -0.809 0.000 0.746 239 E HN 0.259 nan 8.360 nan 0.000 0.466 240 F N -1.938 118.020 119.950 0.013 0.000 2.553 240 F HA 0.219 4.743 4.527 -0.006 0.000 0.282 240 F C 0.948 176.560 175.800 -0.313 0.000 1.089 240 F CA -0.259 57.634 58.000 -0.179 0.000 1.411 240 F CB 0.301 39.114 39.000 -0.312 0.000 1.125 240 F HN -0.100 nan 8.300 nan 0.000 0.610 241 F N 0.540 120.592 119.950 0.170 0.000 2.750 241 F HA 0.167 4.690 4.527 -0.007 0.000 0.297 241 F C 1.925 177.723 175.800 -0.005 0.000 1.138 241 F CA -0.322 57.733 58.000 0.091 0.000 1.346 241 F CB -0.412 38.672 39.000 0.140 0.000 0.965 241 F HN -0.088 nan 8.300 nan 0.000 0.514 242 S N -1.420 114.290 115.700 0.017 0.000 2.406 242 S HA -0.156 4.310 4.470 -0.006 0.000 0.228 242 S C 1.557 176.044 174.600 -0.189 0.000 1.020 242 S CA 1.031 59.149 58.200 -0.136 0.000 0.965 242 S CB -0.450 62.578 63.200 -0.287 0.000 0.798 242 S HN 0.444 nan 8.310 nan 0.000 0.488 243 H N 1.319 120.404 119.070 0.025 0.000 2.548 243 H HA 0.246 4.798 4.556 -0.006 0.000 0.265 243 H C 0.109 175.455 175.328 0.029 0.000 0.969 243 H CA 0.630 56.687 56.048 0.015 0.000 1.155 243 H CB -0.170 29.590 29.762 -0.004 0.000 1.394 243 H HN 0.355 nan 8.280 nan 0.000 0.570 244 T N 1.969 116.607 114.554 0.140 0.000 2.897 244 T HA 0.190 4.537 4.350 -0.006 0.000 0.294 244 T C 0.757 175.479 174.700 0.036 0.000 1.004 244 T CA -0.514 61.652 62.100 0.109 0.000 1.106 244 T CB 1.500 70.476 68.868 0.180 0.000 0.949 244 T HN 0.284 nan 8.240 nan 0.000 0.520 245 S N 2.242 117.957 115.700 0.025 0.000 2.614 245 S HA 0.216 4.682 4.470 -0.006 0.000 0.265 245 S C 1.049 175.591 174.600 -0.096 0.000 1.303 245 S CA -0.720 57.483 58.200 0.005 0.000 1.000 245 S CB 0.823 64.078 63.200 0.091 0.000 0.935 245 S HN 0.622 nan 8.310 nan 0.000 0.551 246 E N 0.400 120.559 120.200 -0.068 0.000 2.274 246 E HA 0.024 4.371 4.350 -0.006 0.000 0.194 246 E C 1.773 178.322 176.600 -0.085 0.000 0.996 246 E CA 0.483 56.820 56.400 -0.104 0.000 0.840 246 E CB -0.340 29.328 29.700 -0.053 0.000 0.772 246 E HN 0.672 nan 8.360 nan 0.000 0.491 247 L N 0.196 121.407 121.223 -0.020 0.000 2.056 247 L HA -0.151 4.186 4.340 -0.006 0.000 0.207 247 L C 2.497 179.225 176.870 -0.237 0.000 1.078 247 L CA 1.201 56.081 54.840 0.067 0.000 0.749 247 L CB -0.422 41.811 42.059 0.290 0.000 0.901 247 L HN 0.053 nan 8.230 nan 0.000 0.433 248 A N 0.025 122.419 122.820 -0.710 0.000 1.898 248 A HA -0.196 4.120 4.320 -0.006 0.000 0.216 248 A C 2.296 179.503 177.584 -0.629 0.000 1.181 248 A CA 1.502 52.747 52.037 -1.319 0.000 0.620 248 A CB -0.294 18.026 19.000 -1.133 0.000 0.819 248 A HN 0.294 nan 8.150 nan 0.000 0.442 249 K N -0.499 119.602 120.400 -0.499 0.000 2.057 249 K HA -0.192 4.124 4.320 -0.006 0.000 0.207 249 K C 1.817 178.259 176.600 -0.264 0.000 1.049 249 K CA 1.614 57.532 56.287 -0.614 0.000 0.931 249 K CB -0.249 31.713 32.500 -0.896 0.000 0.714 249 K HN 0.546 nan 8.250 nan 0.000 0.440 250 D N 0.284 120.602 120.400 -0.137 0.000 2.097 250 D HA -0.190 4.446 4.640 -0.006 0.000 0.195 250 D C 1.650 177.951 176.300 0.002 0.000 0.989 250 D CA 1.007 55.030 54.000 0.038 0.000 0.827 250 D CB -0.091 40.826 40.800 0.195 0.000 0.966 250 D HN 0.155 nan 8.370 nan 0.000 0.456 251 F N 0.617 120.355 119.950 -0.354 0.000 2.065 251 F HA -0.216 4.308 4.527 -0.006 0.000 0.298 251 F C 2.039 177.686 175.800 -0.255 0.000 1.112 251 F CA 1.588 59.239 58.000 -0.582 0.000 1.212 251 F CB -0.166 38.507 39.000 -0.545 0.000 0.975 251 F HN 0.017 nan 8.300 nan 0.000 0.476 252 I N -0.000 120.464 120.570 -0.177 0.000 2.252 252 I HA -0.276 3.890 4.170 -0.006 0.000 0.245 252 I C 2.553 178.603 176.117 -0.113 0.000 1.102 252 I CA 1.259 62.462 61.300 -0.160 0.000 1.385 252 I CB -0.560 37.492 38.000 0.088 0.000 1.064 252 I HN 0.060 nan 8.210 nan 0.000 0.414 253 R N 1.019 121.558 120.500 0.066 0.000 2.103 253 R HA -0.187 4.150 4.340 -0.006 0.000 0.242 253 R C 2.063 178.395 176.300 0.053 0.000 1.142 253 R CA 1.443 57.639 56.100 0.160 0.000 0.960 253 R CB -0.220 30.203 30.300 0.205 0.000 0.858 253 R HN 0.365 nan 8.270 nan 0.000 0.439 254 K N 0.116 120.501 120.400 -0.026 0.000 2.486 254 K HA 0.006 4.322 4.320 -0.006 0.000 0.194 254 K C 1.717 178.268 176.600 -0.081 0.000 1.033 254 K CA 0.516 56.790 56.287 -0.022 0.000 1.004 254 K CB 0.259 32.763 32.500 0.008 0.000 0.798 254 K HN 0.182 nan 8.250 nan 0.000 0.495 255 L N 0.145 121.251 121.223 -0.195 0.000 2.316 255 L HA 0.086 4.423 4.340 -0.006 0.000 0.207 255 L C 0.814 177.591 176.870 -0.154 0.000 1.070 255 L CA 0.184 54.906 54.840 -0.197 0.000 0.820 255 L CB 0.192 42.029 42.059 -0.370 0.000 0.992 255 L HN 0.062 nan 8.230 nan 0.000 0.466 256 L N 2.005 123.062 121.223 -0.278 0.000 2.423 256 L HA 0.213 4.550 4.340 -0.006 0.000 0.249 256 L C -0.978 175.923 176.870 0.052 0.000 1.276 256 L CA -0.208 54.347 54.840 -0.475 0.000 1.199 256 L CB -0.096 41.522 42.059 -0.736 0.000 1.407 256 L HN -0.065 nan 8.230 nan 0.000 0.410 257 V N 1.380 121.473 119.914 0.299 0.000 2.577 257 V HA 0.155 4.271 4.120 -0.006 0.000 0.303 257 V C 0.956 177.260 176.094 0.350 0.000 1.042 257 V CA -0.794 61.685 62.300 0.298 0.000 0.872 257 V CB 2.349 34.279 31.823 0.178 0.000 0.998 257 V HN 0.479 nan 8.190 nan 0.000 0.423 258 K N 2.650 123.203 120.400 0.254 0.000 2.057 258 K HA -0.060 4.256 4.320 -0.006 0.000 0.207 258 K C 0.884 177.516 176.600 0.054 0.000 1.049 258 K CA 1.134 57.487 56.287 0.111 0.000 0.931 258 K CB 0.273 32.808 32.500 0.059 0.000 0.714 258 K HN 0.774 nan 8.250 nan 0.000 0.440 259 E N 1.229 121.472 120.200 0.072 0.000 2.166 259 E HA -0.037 4.309 4.350 -0.006 0.000 0.279 259 E C 0.708 177.344 176.600 0.060 0.000 1.095 259 E CA -0.161 56.267 56.400 0.048 0.000 0.888 259 E CB 0.917 30.646 29.700 0.048 0.000 1.041 259 E HN 0.323 nan 8.360 nan 0.000 0.414 260 T N 2.568 117.146 114.554 0.040 0.000 2.720 260 T HA -0.211 4.136 4.350 -0.006 0.000 0.268 260 T C 1.598 176.335 174.700 0.063 0.000 1.037 260 T CA 1.016 63.148 62.100 0.054 0.000 1.144 260 T CB -0.054 68.834 68.868 0.033 0.000 0.864 260 T HN 0.465 nan 8.240 nan 0.000 0.444 261 R N 0.830 121.360 120.500 0.050 0.000 2.148 261 R HA 0.164 4.500 4.340 -0.006 0.000 0.223 261 R C 2.632 178.968 176.300 0.059 0.000 1.088 261 R CA 0.983 57.114 56.100 0.050 0.000 0.985 261 R CB -0.161 30.162 30.300 0.038 0.000 0.880 261 R HN 0.408 nan 8.270 nan 0.000 0.451 262 K N 0.756 121.193 120.400 0.063 0.000 2.296 262 K HA -0.026 4.291 4.320 -0.006 0.000 0.200 262 K C 0.771 177.418 176.600 0.079 0.000 1.048 262 K CA 0.127 56.455 56.287 0.068 0.000 0.966 262 K CB 0.221 32.762 32.500 0.068 0.000 0.754 262 K HN -0.050 nan 8.250 nan 0.000 0.466 263 R N 1.186 121.740 120.500 0.090 0.000 2.694 263 R HA 0.069 4.405 4.340 -0.006 0.000 0.268 263 R C -0.421 175.930 176.300 0.085 0.000 1.061 263 R CA -0.241 55.918 56.100 0.097 0.000 1.133 263 R CB 0.387 30.765 30.300 0.130 0.000 1.020 263 R HN 0.084 nan 8.270 nan 0.000 0.475 264 L N 3.398 124.661 121.223 0.066 0.000 2.455 264 L HA 0.062 4.398 4.340 -0.006 0.000 0.272 264 L C 0.829 177.754 176.870 0.092 0.000 1.174 264 L CA -0.011 54.872 54.840 0.071 0.000 0.869 264 L CB 0.781 42.861 42.059 0.034 0.000 1.130 264 L HN 0.819 nan 8.230 nan 0.000 0.474 265 T N -0.353 114.264 114.554 0.106 0.000 2.868 265 T HA 0.112 4.458 4.350 -0.006 0.000 0.292 265 T C 1.175 175.950 174.700 0.124 0.000 1.028 265 T CA -0.766 61.410 62.100 0.127 0.000 1.059 265 T CB 1.366 70.304 68.868 0.117 0.000 0.991 265 T HN 0.453 nan 8.240 nan 0.000 0.531 266 I N 1.056 121.703 120.570 0.129 0.000 2.194 266 I HA -0.193 3.973 4.170 -0.006 0.000 0.246 266 I C 2.451 178.624 176.117 0.093 0.000 1.093 266 I CA 1.672 63.011 61.300 0.065 0.000 1.355 266 I CB -0.676 37.287 38.000 -0.061 0.000 1.046 266 I HN 0.632 nan 8.210 nan 0.000 0.413 267 Q N 0.277 120.137 119.800 0.100 0.000 2.084 267 Q HA -0.224 4.113 4.340 -0.006 0.000 0.202 267 Q C 2.223 178.296 176.000 0.122 0.000 0.978 267 Q CA 1.883 57.746 55.803 0.101 0.000 0.844 267 Q CB -0.333 28.459 28.738 0.088 0.000 0.898 267 Q HN 0.660 nan 8.270 nan 0.000 0.426 268 E N 0.371 120.650 120.200 0.130 0.000 2.150 268 E HA -0.122 4.224 4.350 -0.006 0.000 0.193 268 E C 1.901 178.636 176.600 0.226 0.000 0.985 268 E CA 0.848 57.341 56.400 0.156 0.000 0.814 268 E CB -0.054 29.729 29.700 0.139 0.000 0.752 268 E HN 0.315 nan 8.360 nan 0.000 0.466 269 A N 1.251 124.206 122.820 0.225 0.000 1.877 269 A HA -0.152 4.164 4.320 -0.006 0.000 0.216 269 A C 2.179 179.981 177.584 0.364 0.000 1.186 269 A CA 0.981 53.229 52.037 0.351 0.000 0.620 269 A CB -0.687 18.482 19.000 0.281 0.000 0.822 269 A HN 0.152 nan 8.150 nan 0.000 0.443 270 L N -1.034 120.323 121.223 0.224 0.000 2.127 270 L HA -0.178 4.158 4.340 -0.006 0.000 0.211 270 L C 2.626 179.585 176.870 0.148 0.000 1.089 270 L CA 1.277 56.212 54.840 0.157 0.000 0.757 270 L CB -0.256 41.868 42.059 0.108 0.000 0.899 270 L HN 0.362 nan 8.230 nan 0.000 0.434 271 R N -2.120 118.483 120.500 0.171 0.000 2.300 271 R HA 0.032 4.368 4.340 -0.006 0.000 0.199 271 R C 0.653 177.053 176.300 0.167 0.000 0.920 271 R CA -0.218 55.964 56.100 0.136 0.000 1.046 271 R CB -0.090 30.276 30.300 0.109 0.000 0.984 271 R HN 0.305 nan 8.270 nan 0.000 0.493 272 H N 3.010 122.183 119.070 0.172 0.000 3.001 272 H HA -0.001 4.551 4.556 -0.006 0.000 0.334 272 H C -1.497 173.927 175.328 0.160 0.000 1.034 272 H CA -1.020 55.156 56.048 0.213 0.000 1.420 272 H CB 1.421 31.420 29.762 0.395 0.000 1.405 272 H HN -0.107 nan 8.280 nan 0.000 0.593 273 P HA -0.205 nan 4.420 nan 0.000 0.217 273 P C 1.551 178.939 177.300 0.146 0.000 1.148 273 P CA 1.260 64.335 63.100 -0.042 0.000 0.828 273 P CB -0.213 31.412 31.700 -0.124 0.000 0.783 274 W N 0.703 122.107 121.300 0.174 0.000 2.363 274 W HA -0.118 4.538 4.660 -0.006 0.000 0.296 274 W C 1.972 178.456 176.519 -0.058 0.000 1.212 274 W CA 1.178 58.570 57.345 0.079 0.000 1.260 274 W CB -0.487 29.018 29.460 0.074 0.000 1.131 274 W HN -0.217 nan 8.180 nan 0.000 0.530 275 I N -0.925 119.629 120.570 -0.027 0.000 2.585 275 I HA -0.000 4.166 4.170 -0.006 0.000 0.254 275 I C 0.335 176.376 176.117 -0.127 0.000 1.129 275 I CA 1.159 62.335 61.300 -0.208 0.000 1.455 275 I CB -1.467 36.477 38.000 -0.093 0.000 1.111 275 I HN -0.243 nan 8.210 nan 0.000 0.433 276 T N 3.539 118.076 114.554 -0.029 0.000 3.077 276 T HA 0.340 4.686 4.350 -0.006 0.000 0.359 276 T C -2.561 172.131 174.700 -0.013 0.000 1.108 276 T CA -1.044 61.041 62.100 -0.025 0.000 1.170 276 T CB 1.814 70.686 68.868 0.007 0.000 1.045 276 T HN -0.118 nan 8.240 nan 0.000 0.505 277 P HA 0.171 nan 4.420 nan 0.000 0.275 277 P C 1.154 178.446 177.300 -0.014 0.000 1.227 277 P CA -0.536 62.554 63.100 -0.016 0.000 0.781 277 P CB 0.808 32.493 31.700 -0.024 0.000 0.906 278 V N -1.231 118.678 119.914 -0.009 0.000 3.608 278 V HA 0.163 4.280 4.120 -0.006 0.000 0.269 278 V C 0.120 176.211 176.094 -0.006 0.000 1.245 278 V CA 0.789 63.085 62.300 -0.007 0.000 1.138 278 V CB -1.183 30.637 31.823 -0.006 0.000 0.841 278 V HN 0.593 nan 8.190 nan 0.000 0.451 279 D N -2.790 117.606 120.400 -0.006 0.000 2.643 279 D HA 0.297 4.933 4.640 -0.006 0.000 0.283 279 D C 0.215 176.512 176.300 -0.006 0.000 1.242 279 D CA -0.673 53.324 54.000 -0.005 0.000 0.863 279 D CB 0.343 41.142 40.800 -0.002 0.000 1.382 279 D HN -0.233 nan 8.370 nan 0.000 0.444 280 N N -0.668 118.029 118.700 -0.006 0.000 2.188 280 N HA -0.093 4.643 4.740 -0.006 0.000 0.184 280 N C 1.336 176.844 175.510 -0.002 0.000 1.018 280 N CA 1.112 54.158 53.050 -0.007 0.000 0.858 280 N CB -0.200 38.282 38.487 -0.007 0.000 0.989 280 N HN 0.428 nan 8.380 nan 0.000 0.426 281 Q N 0.587 120.388 119.800 0.002 0.000 2.135 281 Q HA -0.108 4.228 4.340 -0.006 0.000 0.204 281 Q C 1.938 177.946 176.000 0.014 0.000 0.981 281 Q CA 1.372 57.179 55.803 0.008 0.000 0.856 281 Q CB -0.138 28.605 28.738 0.008 0.000 0.902 281 Q HN 0.519 nan 8.270 nan 0.000 0.425 282 Q N -0.686 119.123 119.800 0.015 0.000 2.083 282 Q HA -0.011 4.326 4.340 -0.006 0.000 0.198 282 Q C 2.082 178.095 176.000 0.021 0.000 0.969 282 Q CA 1.107 56.927 55.803 0.028 0.000 0.838 282 Q CB -0.169 28.585 28.738 0.026 0.000 0.900 282 Q HN 0.436 nan 8.270 nan 0.000 0.436 283 A N 0.544 123.364 122.820 -0.001 0.000 2.015 283 A HA -0.144 4.173 4.320 -0.006 0.000 0.219 283 A C 1.982 179.558 177.584 -0.013 0.000 1.163 283 A CA 1.119 53.144 52.037 -0.020 0.000 0.646 283 A CB -0.344 18.639 19.000 -0.029 0.000 0.806 283 A HN 0.270 nan 8.150 nan 0.000 0.448 284 M N -1.176 118.424 119.600 -0.001 0.000 2.134 284 M HA -0.086 4.390 4.480 -0.006 0.000 0.262 284 M C 2.128 178.438 176.300 0.017 0.000 1.076 284 M CA 1.190 56.492 55.300 0.003 0.000 1.143 284 M CB -0.423 32.179 32.600 0.004 0.000 1.346 284 M HN 0.218 nan 8.290 nan 0.000 0.421 285 V N 0.561 120.494 119.914 0.031 0.000 2.282 285 V HA -0.344 3.773 4.120 -0.006 0.000 0.249 285 V C 2.413 178.550 176.094 0.072 0.000 1.057 285 V CA 2.189 64.520 62.300 0.052 0.000 1.032 285 V CB -0.833 31.029 31.823 0.065 0.000 0.645 285 V HN 0.470 nan 8.190 nan 0.000 0.447 286 R N -0.165 120.380 120.500 0.075 0.000 2.083 286 R HA -0.208 4.128 4.340 -0.006 0.000 0.237 286 R C 2.530 178.845 176.300 0.024 0.000 1.137 286 R CA 2.075 58.220 56.100 0.075 0.000 0.951 286 R CB -0.291 30.002 30.300 -0.012 0.000 0.851 286 R HN 0.442 nan 8.270 nan 0.000 0.434 287 R N 0.302 120.799 120.500 -0.004 0.000 2.148 287 R HA -0.107 4.230 4.340 -0.006 0.000 0.227 287 R C 1.341 177.640 176.300 -0.002 0.000 1.103 287 R CA 1.724 57.814 56.100 -0.017 0.000 0.983 287 R CB 0.135 30.419 30.300 -0.026 0.000 0.874 287 R HN 0.367 nan 8.270 nan 0.000 0.451 288 E N -0.391 119.818 120.200 0.014 0.000 2.276 288 E HA 0.068 4.415 4.350 -0.006 0.000 0.193 288 E C -0.097 176.521 176.600 0.031 0.000 0.983 288 E CA 0.050 56.461 56.400 0.018 0.000 0.861 288 E CB 0.500 30.213 29.700 0.021 0.000 0.817 288 E HN 0.099 nan 8.360 nan 0.000 0.485 289 S N 1.123 116.855 115.700 0.054 0.000 2.564 289 S HA 0.223 4.690 4.470 -0.006 0.000 0.278 289 S C 0.015 174.648 174.600 0.054 0.000 1.333 289 S CA -0.585 57.662 58.200 0.077 0.000 1.048 289 S CB 1.174 64.447 63.200 0.122 0.000 0.900 289 S HN 0.116 nan 8.310 nan 0.000 0.505 290 V N 0.556 120.491 119.914 0.035 0.000 3.001 290 V HA 0.715 4.831 4.120 -0.006 0.000 0.314 290 V C -0.434 175.636 176.094 -0.040 0.000 1.099 290 V CA -1.045 61.236 62.300 -0.031 0.000 0.989 290 V CB 1.594 33.350 31.823 -0.110 0.000 1.040 290 V HN 0.494 nan 8.190 nan 0.000 0.434 291 V N 2.241 122.108 119.914 -0.078 0.000 2.432 291 V HA 0.339 4.455 4.120 -0.006 0.000 0.275 291 V C 0.465 176.467 176.094 -0.154 0.000 1.043 291 V CA -0.367 61.874 62.300 -0.100 0.000 0.925 291 V CB 1.177 32.914 31.823 -0.143 0.000 0.985 291 V HN 0.950 nan 8.190 nan 0.000 0.466 292 N N 4.294 122.927 118.700 -0.113 0.000 2.406 292 N HA 0.127 4.863 4.740 -0.006 0.000 0.269 292 N C 0.785 176.262 175.510 -0.055 0.000 1.210 292 N CA 0.184 53.173 53.050 -0.101 0.000 0.966 292 N CB 0.614 39.127 38.487 0.043 0.000 1.293 292 N HN 0.656 nan 8.380 nan 0.000 0.491 293 L N 2.069 123.237 121.223 -0.091 0.000 2.465 293 L HA -0.048 4.288 4.340 -0.006 0.000 0.224 293 L C 2.006 178.878 176.870 0.003 0.000 1.145 293 L CA 0.572 55.375 54.840 -0.062 0.000 0.834 293 L CB -0.018 41.969 42.059 -0.120 0.000 0.944 293 L HN 0.456 nan 8.230 nan 0.000 0.451 294 E N 0.644 120.842 120.200 -0.003 0.000 2.006 294 E HA -0.192 4.154 4.350 -0.006 0.000 0.192 294 E C 1.752 178.383 176.600 0.051 0.000 0.993 294 E CA 1.382 57.792 56.400 0.017 0.000 0.808 294 E CB -0.464 29.245 29.700 0.015 0.000 0.764 294 E HN 0.619 nan 8.360 nan 0.000 0.449 295 N N 0.295 119.042 118.700 0.078 0.000 2.060 295 N HA -0.212 4.524 4.740 -0.006 0.000 0.195 295 N C 1.841 177.407 175.510 0.093 0.000 1.028 295 N CA 1.349 54.475 53.050 0.127 0.000 0.861 295 N CB -0.340 38.256 38.487 0.182 0.000 1.029 295 N HN 0.026 nan 8.380 nan 0.000 0.428 296 F N 2.033 121.933 119.950 -0.083 0.000 2.031 296 F HA -0.097 4.426 4.527 -0.006 0.000 0.295 296 F C 2.514 178.219 175.800 -0.160 0.000 1.133 296 F CA 1.384 59.291 58.000 -0.156 0.000 1.188 296 F CB -0.193 38.654 39.000 -0.255 0.000 0.974 296 F HN -0.142 nan 8.300 nan 0.000 0.473 297 R N 0.158 120.622 120.500 -0.060 0.000 2.113 297 R HA -0.268 4.068 4.340 -0.006 0.000 0.244 297 R C 2.246 178.538 176.300 -0.014 0.000 1.142 297 R CA 2.113 58.113 56.100 -0.166 0.000 0.953 297 R CB -0.524 29.741 30.300 -0.058 0.000 0.860 297 R HN 0.219 nan 8.270 nan 0.000 0.438 298 K N 0.769 121.179 120.400 0.017 0.000 1.973 298 K HA -0.147 4.169 4.320 -0.006 0.000 0.212 298 K C 0.940 177.577 176.600 0.062 0.000 1.047 298 K CA 1.440 57.760 56.287 0.054 0.000 0.937 298 K CB -0.161 32.373 32.500 0.056 0.000 0.721 298 K HN -0.116 nan 8.250 nan 0.000 0.440 299 Q N 0.182 120.000 119.800 0.030 0.000 2.837 299 Q HA 0.070 4.406 4.340 -0.006 0.000 0.235 299 Q C -0.821 175.184 176.000 0.009 0.000 1.348 299 Q CA 0.248 56.060 55.803 0.015 0.000 0.990 299 Q CB -0.023 28.714 28.738 -0.003 0.000 1.570 299 Q HN 0.650 nan 8.270 nan 0.000 0.575 300 Y N 0.198 120.412 120.300 -0.144 0.000 2.677 300 Y HA 0.070 4.617 4.550 -0.006 0.000 0.323 300 Y C -0.483 175.366 175.900 -0.083 0.000 0.887 300 Y CA 0.016 58.011 58.100 -0.174 0.000 0.888 300 Y CB 0.138 38.360 38.460 -0.398 0.000 1.383 300 Y HN 0.103 nan 8.280 nan 0.000 0.549 301 V N 0.000 119.881 119.914 -0.055 0.000 2.409 301 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 301 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 301 V CB 0.000 31.901 31.823 0.131 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556