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 1wmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE 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 0.000 176.689 176.600 0.149 0.000 1.382 2 E CA 0.000 56.481 56.400 0.135 0.000 0.976 2 E CB 0.000 29.807 29.700 0.179 0.000 0.812 3 P HA 0.481 nan 4.420 nan 0.000 0.256 3 P C -0.990 176.146 177.300 -0.275 0.000 1.689 3 P CA 0.024 63.068 63.100 -0.092 0.000 1.124 3 P CB -0.489 31.105 31.700 -0.177 0.000 1.766 4 F N 0.569 120.467 119.950 -0.087 0.000 2.626 4 F HA 0.420 4.946 4.527 -0.002 0.000 0.311 4 F C 0.560 176.289 175.800 -0.119 0.000 1.088 4 F CA -0.914 57.022 58.000 -0.107 0.000 0.949 4 F CB 2.478 41.434 39.000 -0.073 0.000 1.322 4 F HN -0.149 nan 8.300 nan 0.000 0.461 5 K N 0.998 121.410 120.400 0.020 0.000 2.159 5 K HA 0.315 4.634 4.320 -0.002 0.000 0.266 5 K C -0.530 176.100 176.600 0.050 0.000 0.975 5 K CA -0.733 55.511 56.287 -0.071 0.000 0.865 5 K CB 1.708 33.999 32.500 -0.349 0.000 1.087 5 K HN 0.441 nan 8.250 nan 0.000 0.446 6 Q N 2.418 122.259 119.800 0.068 0.000 2.268 6 Q HA 0.086 4.424 4.340 -0.002 0.000 0.289 6 Q C -1.067 175.023 176.000 0.149 0.000 0.893 6 Q CA 0.027 55.893 55.803 0.105 0.000 1.057 6 Q CB 0.418 29.201 28.738 0.075 0.000 1.173 6 Q HN 0.374 nan 8.270 nan 0.000 0.449 7 Q N 0.030 119.965 119.800 0.224 0.000 2.306 7 Q HA 0.390 4.728 4.340 -0.002 0.000 0.265 7 Q C -0.976 175.212 176.000 0.313 0.000 1.022 7 Q CA -0.553 55.429 55.803 0.297 0.000 0.853 7 Q CB 1.588 30.532 28.738 0.344 0.000 1.327 7 Q HN 0.054 nan 8.270 nan 0.000 0.449 8 K N 0.826 121.381 120.400 0.258 0.000 2.416 8 K HA 0.025 4.343 4.320 -0.002 0.000 0.283 8 K C 0.508 177.191 176.600 0.138 0.000 1.037 8 K CA -0.122 56.273 56.287 0.180 0.000 0.995 8 K CB 0.833 33.419 32.500 0.143 0.000 0.938 8 K HN 0.367 nan 8.250 nan 0.000 0.475 9 V N 3.355 123.267 119.914 -0.003 0.000 2.970 9 V HA -0.158 3.961 4.120 -0.002 0.000 0.260 9 V C 1.225 177.352 176.094 0.055 0.000 1.100 9 V CA 1.760 63.933 62.300 -0.213 0.000 1.122 9 V CB -0.242 31.420 31.823 -0.267 0.000 0.721 9 V HN 0.702 nan 8.190 nan 0.000 0.483 10 E N -0.141 120.122 120.200 0.105 0.000 2.208 10 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 10 E C 1.842 178.491 176.600 0.081 0.000 0.988 10 E CA 1.054 57.520 56.400 0.111 0.000 0.828 10 E CB -0.167 29.584 29.700 0.084 0.000 0.763 10 E HN 0.587 nan 8.360 nan 0.000 0.478 11 D N -0.896 119.548 120.400 0.074 0.000 2.312 11 D HA -0.069 4.569 4.640 -0.002 0.000 0.211 11 D C 0.893 177.052 176.300 -0.235 0.000 0.964 11 D CA 0.803 54.763 54.000 -0.067 0.000 0.877 11 D CB 0.124 40.872 40.800 -0.087 0.000 0.924 11 D HN 0.226 nan 8.370 nan 0.000 0.515 12 F N -1.279 118.653 119.950 -0.031 0.000 2.602 12 F HA 0.158 4.683 4.527 -0.003 0.000 0.284 12 F C 0.234 175.866 175.800 -0.281 0.000 1.111 12 F CA 0.021 57.945 58.000 -0.128 0.000 1.405 12 F CB 0.510 39.461 39.000 -0.081 0.000 1.121 12 F HN -0.219 nan 8.300 nan 0.000 0.603 13 Y N 0.241 120.602 120.300 0.103 0.000 2.406 13 Y HA 0.340 4.888 4.550 -0.002 0.000 0.340 13 Y C -0.687 175.250 175.900 0.061 0.000 0.975 13 Y CA -1.607 56.537 58.100 0.074 0.000 1.056 13 Y CB 1.093 39.580 38.460 0.045 0.000 1.210 13 Y HN -0.241 nan 8.280 nan 0.000 0.448 14 D N 4.385 124.899 120.400 0.190 0.000 2.313 14 D HA 0.319 4.957 4.640 -0.002 0.000 0.239 14 D C -0.088 176.306 176.300 0.156 0.000 1.142 14 D CA 0.057 54.138 54.000 0.135 0.000 0.847 14 D CB 1.212 42.059 40.800 0.079 0.000 1.082 14 D HN 0.415 nan 8.370 nan 0.000 0.480 15 I N 1.164 121.826 120.570 0.153 0.000 2.581 15 I HA 0.419 4.587 4.170 -0.002 0.000 0.288 15 I C 1.440 177.623 176.117 0.111 0.000 1.047 15 I CA -0.097 61.301 61.300 0.164 0.000 1.374 15 I CB 1.432 39.550 38.000 0.196 0.000 1.423 15 I HN 0.365 nan 8.210 nan 0.000 0.549 16 G N 3.147 112.012 108.800 0.109 0.000 3.354 16 G HA2 0.201 4.159 3.960 -0.002 0.000 0.174 16 G HA3 0.201 4.159 3.960 -0.002 0.000 0.174 16 G C -0.814 174.128 174.900 0.069 0.000 1.140 16 G CA -0.358 44.788 45.100 0.076 0.000 0.897 16 G HN 0.575 nan 8.290 nan 0.000 0.685 17 E N 1.039 121.276 120.200 0.063 0.000 2.415 17 E HA 0.081 4.430 4.350 -0.002 0.000 0.263 17 E C -0.302 176.338 176.600 0.067 0.000 0.995 17 E CA -0.009 56.424 56.400 0.055 0.000 0.915 17 E CB 0.515 30.244 29.700 0.049 0.000 0.951 17 E HN 0.332 nan 8.360 nan 0.000 0.449 18 E N 4.998 125.232 120.200 0.057 0.000 2.029 18 E HA -0.028 4.320 4.350 -0.002 0.000 0.276 18 E C 0.635 177.272 176.600 0.062 0.000 1.163 18 E CA -0.325 56.114 56.400 0.065 0.000 0.909 18 E CB 0.557 30.284 29.700 0.046 0.000 1.046 18 E HN 0.589 nan 8.360 nan 0.000 0.406 19 L N 4.410 125.677 121.223 0.074 0.000 2.027 19 L HA 0.089 4.427 4.340 -0.002 0.000 0.206 19 L C 0.855 177.762 176.870 0.062 0.000 1.074 19 L CA 1.905 56.785 54.840 0.067 0.000 0.745 19 L CB 0.158 42.262 42.059 0.074 0.000 0.898 19 L HN 0.620 nan 8.230 nan 0.000 0.433 20 G N -1.338 107.503 108.800 0.068 0.000 2.378 20 G HA2 0.382 4.340 3.960 -0.002 0.000 0.306 20 G HA3 0.382 4.340 3.960 -0.002 0.000 0.306 20 G C -1.213 173.726 174.900 0.065 0.000 1.413 20 G CA 0.009 45.145 45.100 0.060 0.000 1.123 20 G HN 0.234 nan 8.290 nan 0.000 0.587 21 S N 1.554 117.286 115.700 0.052 0.000 2.525 21 S HA 0.775 5.243 4.470 -0.002 0.000 0.278 21 S C 1.183 175.807 174.600 0.041 0.000 1.234 21 S CA 0.222 58.453 58.200 0.051 0.000 1.058 21 S CB 1.906 65.126 63.200 0.033 0.000 0.983 21 S HN 1.273 nan 8.310 nan 0.000 0.495 22 G N 1.340 110.171 108.800 0.053 0.000 3.197 22 G HA2 0.230 4.188 3.960 -0.002 0.000 0.167 22 G HA3 0.230 4.188 3.960 -0.002 0.000 0.167 22 G C 0.562 175.452 174.900 -0.017 0.000 1.914 22 G CA 0.125 45.252 45.100 0.044 0.000 0.956 22 G HN 0.738 nan 8.290 nan 0.000 0.480 23 Q N -1.754 118.014 119.800 -0.054 0.000 2.599 23 Q HA 0.241 4.579 4.340 -0.002 0.000 0.229 23 Q C 1.853 177.604 176.000 -0.415 0.000 0.800 23 Q CA 0.123 55.750 55.803 -0.294 0.000 0.937 23 Q CB 0.655 29.115 28.738 -0.463 0.000 1.285 23 Q HN 0.439 nan 8.270 nan 0.000 0.600 24 F N 0.347 120.322 119.950 0.042 0.000 2.695 24 F HA 0.469 4.995 4.527 -0.003 0.000 0.303 24 F C 0.438 176.272 175.800 0.058 0.000 1.091 24 F CA -0.231 57.794 58.000 0.042 0.000 1.300 24 F CB 1.073 40.095 39.000 0.037 0.000 1.071 24 F HN -0.079 nan 8.300 nan 0.000 0.578 25 A N 0.231 123.163 122.820 0.186 0.000 2.549 25 A HA 0.770 5.088 4.320 -0.002 0.000 0.297 25 A C -1.418 176.244 177.584 0.130 0.000 1.061 25 A CA -0.480 51.657 52.037 0.167 0.000 0.690 25 A CB 1.075 20.180 19.000 0.175 0.000 1.287 25 A HN 0.040 nan 8.150 nan 0.000 0.402 26 I N 1.326 121.989 120.570 0.156 0.000 2.389 26 I HA 0.439 4.607 4.170 -0.002 0.000 0.288 26 I C -0.474 175.770 176.117 0.212 0.000 0.999 26 I CA -0.420 60.965 61.300 0.142 0.000 1.129 26 I CB 2.050 40.106 38.000 0.093 0.000 1.288 26 I HN 0.340 nan 8.210 nan 0.000 0.444 27 V N 6.585 126.596 119.914 0.162 0.000 2.394 27 V HA 0.474 4.592 4.120 -0.002 0.000 0.282 27 V C 0.007 176.201 176.094 0.166 0.000 1.031 27 V CA -0.788 61.610 62.300 0.162 0.000 0.881 27 V CB 1.040 32.931 31.823 0.113 0.000 0.982 27 V HN 0.577 nan 8.190 nan 0.000 0.451 28 K N 3.373 123.901 120.400 0.213 0.000 2.426 28 K HA 0.385 4.703 4.320 -0.002 0.000 0.254 28 K C -0.427 176.264 176.600 0.152 0.000 0.936 28 K CA -0.900 55.503 56.287 0.194 0.000 0.801 28 K CB 2.420 35.085 32.500 0.275 0.000 1.139 28 K HN 0.587 nan 8.250 nan 0.000 0.424 29 K N 4.058 124.528 120.400 0.116 0.000 2.361 29 K HA -0.004 4.314 4.320 -0.002 0.000 0.283 29 K C 0.209 176.879 176.600 0.117 0.000 1.078 29 K CA -0.202 56.145 56.287 0.100 0.000 1.041 29 K CB -0.253 32.293 32.500 0.077 0.000 0.932 29 K HN 0.745 nan 8.250 nan 0.000 0.462 30 C N 2.787 122.165 119.300 0.130 0.000 2.576 30 C HA 0.752 5.210 4.460 -0.002 0.000 0.394 30 C C -0.227 174.876 174.990 0.188 0.000 1.876 30 C CA -0.933 58.185 59.018 0.166 0.000 1.858 30 C CB 0.893 28.726 27.740 0.156 0.000 1.943 30 C HN 1.043 nan 8.230 nan 0.000 0.479 31 R N 0.103 120.756 120.500 0.255 0.000 2.604 31 R HA 0.355 4.694 4.340 -0.002 0.000 0.261 31 R C -1.449 175.004 176.300 0.255 0.000 1.080 31 R CA -0.192 56.041 56.100 0.223 0.000 0.917 31 R CB 1.462 31.827 30.300 0.108 0.000 1.252 31 R HN 0.973 nan 8.270 nan 0.000 0.456 32 E N 2.390 122.697 120.200 0.178 0.000 2.354 32 E HA 0.095 4.443 4.350 -0.002 0.000 0.269 32 E C 0.221 176.764 176.600 -0.094 0.000 1.036 32 E CA -0.104 56.213 56.400 -0.138 0.000 0.876 32 E CB 1.188 30.830 29.700 -0.097 0.000 1.009 32 E HN 0.464 nan 8.360 nan 0.000 0.416 33 K N 1.269 121.574 120.400 -0.158 0.000 2.031 33 K HA -0.105 4.213 4.320 -0.002 0.000 0.205 33 K C 2.112 178.673 176.600 -0.066 0.000 1.049 33 K CA 1.455 57.688 56.287 -0.090 0.000 0.939 33 K CB 0.011 32.441 32.500 -0.117 0.000 0.717 33 K HN 0.551 nan 8.250 nan 0.000 0.438 34 S N 0.327 115.988 115.700 -0.066 0.000 2.387 34 S HA -0.116 4.352 4.470 -0.002 0.000 0.226 34 S C 2.091 176.691 174.600 0.000 0.000 1.026 34 S CA 1.651 59.837 58.200 -0.022 0.000 0.972 34 S CB -0.450 62.757 63.200 0.012 0.000 0.814 34 S HN 0.394 nan 8.310 nan 0.000 0.477 35 T N -3.528 111.033 114.554 0.011 0.000 2.990 35 T HA 0.494 4.843 4.350 -0.002 0.000 0.250 35 T C 1.631 176.341 174.700 0.016 0.000 1.041 35 T CA 0.720 62.839 62.100 0.031 0.000 1.010 35 T CB -0.213 68.701 68.868 0.077 0.000 1.003 35 T HN 1.246 nan 8.240 nan 0.000 0.499 36 G N 1.675 110.480 108.800 0.008 0.000 2.153 36 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.252 36 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.252 36 G C -0.075 174.814 174.900 -0.017 0.000 0.994 36 G CA 0.331 45.431 45.100 -0.001 0.000 0.698 36 G HN 0.655 nan 8.290 nan 0.000 0.521 37 L N 0.973 122.186 121.223 -0.017 0.000 2.331 37 L HA 0.308 4.647 4.340 -0.002 0.000 0.278 37 L C 0.726 177.449 176.870 -0.245 0.000 1.106 37 L CA -0.686 54.066 54.840 -0.146 0.000 0.824 37 L CB 0.695 42.656 42.059 -0.164 0.000 1.142 37 L HN 0.117 nan 8.230 nan 0.000 0.443 38 E N 3.534 123.547 120.200 -0.311 0.000 2.328 38 E HA 0.114 4.462 4.350 -0.002 0.000 0.265 38 E C -1.240 175.086 176.600 -0.457 0.000 1.057 38 E CA 0.458 56.714 56.400 -0.242 0.000 0.916 38 E CB 0.558 30.160 29.700 -0.163 0.000 0.993 38 E HN 0.269 nan 8.360 nan 0.000 0.446 39 Y N -0.084 120.224 120.300 0.013 0.000 2.609 39 Y HA 0.487 5.036 4.550 -0.003 0.000 0.342 39 Y C 0.191 176.089 175.900 -0.002 0.000 1.058 39 Y CA -0.983 57.107 58.100 -0.015 0.000 1.055 39 Y CB 1.631 40.060 38.460 -0.050 0.000 1.292 39 Y HN 0.502 nan 8.280 nan 0.000 0.476 40 A N 0.893 123.833 122.820 0.199 0.000 2.306 40 A HA 0.901 5.220 4.320 -0.002 0.000 0.330 40 A C -1.082 176.505 177.584 0.004 0.000 1.146 40 A CA -0.214 51.880 52.037 0.094 0.000 0.827 40 A CB 0.471 19.524 19.000 0.090 0.000 1.178 40 A HN 0.955 nan 8.150 nan 0.000 0.490 41 A N 1.604 124.403 122.820 -0.035 0.000 2.411 41 A HA 0.579 4.898 4.320 -0.002 0.000 0.285 41 A C -0.448 177.017 177.584 -0.198 0.000 1.129 41 A CA -0.508 51.405 52.037 -0.206 0.000 0.736 41 A CB 0.588 19.407 19.000 -0.302 0.000 1.186 41 A HN 0.746 nan 8.150 nan 0.000 0.445 42 K N 3.473 123.758 120.400 -0.192 0.000 2.257 42 K HA 0.405 4.723 4.320 -0.002 0.000 0.270 42 K C -1.409 175.128 176.600 -0.105 0.000 1.098 42 K CA -0.358 55.895 56.287 -0.057 0.000 0.943 42 K CB -0.055 32.451 32.500 0.010 0.000 1.316 42 K HN 0.531 nan 8.250 nan 0.000 0.447 43 F N 5.512 125.490 119.950 0.046 0.000 2.490 43 F HA 0.172 4.698 4.527 -0.002 0.000 0.357 43 F C 0.420 176.258 175.800 0.063 0.000 1.166 43 F CA -0.199 57.830 58.000 0.049 0.000 1.116 43 F CB 0.122 39.146 39.000 0.040 0.000 1.171 43 F HN 0.268 nan 8.300 nan 0.000 0.576 44 I N 3.777 124.460 120.570 0.187 0.000 2.331 44 I HA 0.178 4.347 4.170 -0.002 0.000 0.292 44 I C 0.166 176.375 176.117 0.154 0.000 0.998 44 I CA -0.977 60.419 61.300 0.159 0.000 1.267 44 I CB 1.177 39.246 38.000 0.115 0.000 1.386 44 I HN 0.317 nan 8.210 nan 0.000 0.476 45 K N 6.461 126.954 120.400 0.155 0.000 2.383 45 K HA 0.126 4.445 4.320 -0.002 0.000 0.286 45 K C -0.138 176.520 176.600 0.096 0.000 1.051 45 K CA -0.038 56.327 56.287 0.129 0.000 0.974 45 K CB 0.438 33.021 32.500 0.138 0.000 0.968 45 K HN 0.376 nan 8.250 nan 0.000 0.475 46 K N 2.936 123.378 120.400 0.070 0.000 2.202 46 K HA 0.143 4.462 4.320 -0.002 0.000 0.264 46 K C -0.004 176.615 176.600 0.030 0.000 1.010 46 K CA -0.488 55.821 56.287 0.037 0.000 0.940 46 K CB 0.733 33.245 32.500 0.020 0.000 0.983 46 K HN 0.498 nan 8.250 nan 0.000 0.475 47 R N 1.768 122.273 120.500 0.009 0.000 2.528 47 R HA 0.030 4.369 4.340 -0.002 0.000 0.271 47 R C 0.991 177.293 176.300 0.004 0.000 1.056 47 R CA -0.281 55.822 56.100 0.005 0.000 1.117 47 R CB 0.967 31.257 30.300 -0.017 0.000 1.085 47 R HN 0.712 nan 8.270 nan 0.000 0.530 48 Q N 0.472 120.276 119.800 0.007 0.000 1.864 48 Q HA -0.002 4.337 4.340 -0.002 0.000 0.219 48 Q C 0.934 176.932 176.000 -0.002 0.000 0.975 48 Q CA 1.661 57.467 55.803 0.005 0.000 0.862 48 Q CB -0.098 28.646 28.738 0.010 0.000 0.913 48 Q HN 0.603 nan 8.270 nan 0.000 0.431 49 S N -1.798 113.899 115.700 -0.004 0.000 3.330 49 S HA 0.240 4.708 4.470 -0.002 0.000 0.259 49 S C 1.169 175.763 174.600 -0.010 0.000 1.095 49 S CA -0.296 57.900 58.200 -0.007 0.000 0.841 49 S CB 1.066 64.263 63.200 -0.005 0.000 0.890 49 S HN 0.052 nan 8.310 nan 0.000 0.446 50 R N 1.057 121.552 120.500 -0.009 0.000 2.596 50 R HA 0.531 4.870 4.340 -0.002 0.000 0.106 50 R C 0.155 176.447 176.300 -0.013 0.000 1.264 50 R CA 0.412 56.505 56.100 -0.011 0.000 1.064 50 R CB -0.897 29.398 30.300 -0.009 0.000 0.912 50 R HN 0.167 nan 8.270 nan 0.000 0.396 51 A N 2.159 124.974 122.820 -0.009 0.000 2.929 51 A HA 0.294 4.612 4.320 -0.002 0.000 0.279 51 A C -0.330 177.254 177.584 -0.000 0.000 1.418 51 A CA -0.091 51.941 52.037 -0.009 0.000 1.035 51 A CB -0.474 18.521 19.000 -0.009 0.000 1.047 51 A HN 0.295 nan 8.150 nan 0.000 0.609 52 S N -0.180 115.522 115.700 0.002 0.000 2.549 52 S HA 0.191 4.660 4.470 -0.002 0.000 0.279 52 S C 1.265 175.885 174.600 0.034 0.000 1.321 52 S CA -0.474 57.736 58.200 0.017 0.000 1.054 52 S CB 1.114 64.325 63.200 0.018 0.000 0.899 52 S HN 0.664 nan 8.310 nan 0.000 0.497 53 R N 1.069 121.604 120.500 0.057 0.000 2.119 53 R HA 0.072 4.411 4.340 -0.002 0.000 0.222 53 R C 0.355 176.770 176.300 0.192 0.000 1.088 53 R CA 0.838 57.001 56.100 0.105 0.000 0.984 53 R CB 0.145 30.497 30.300 0.086 0.000 0.884 53 R HN 0.486 nan 8.270 nan 0.000 0.447 54 R N 0.148 120.739 120.500 0.150 0.000 2.346 54 R HA 0.416 4.755 4.340 -0.002 0.000 0.311 54 R C -0.420 175.973 176.300 0.154 0.000 0.983 54 R CA 0.051 56.275 56.100 0.206 0.000 0.880 54 R CB 1.938 32.313 30.300 0.126 0.000 1.100 54 R HN 0.248 nan 8.270 nan 0.000 0.453 55 G N 0.731 109.656 108.800 0.209 0.000 2.617 55 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.686 55 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.686 55 G C -1.129 173.739 174.900 -0.052 0.000 1.214 55 G CA -1.088 44.065 45.100 0.089 0.000 0.796 55 G HN 0.391 nan 8.290 nan 0.000 0.654 56 V N 1.156 121.040 119.914 -0.050 0.000 2.732 56 V HA 0.724 4.843 4.120 -0.002 0.000 0.310 56 V C 1.205 177.263 176.094 -0.060 0.000 1.053 56 V CA -0.339 61.894 62.300 -0.112 0.000 0.957 56 V CB 1.745 33.526 31.823 -0.070 0.000 1.018 56 V HN 1.113 nan 8.190 nan 0.000 0.452 57 S N 1.453 117.113 115.700 -0.066 0.000 2.566 57 S HA 0.059 4.527 4.470 -0.002 0.000 0.280 57 S C 1.172 175.757 174.600 -0.025 0.000 1.343 57 S CA -0.200 57.975 58.200 -0.041 0.000 1.036 57 S CB 0.393 63.572 63.200 -0.035 0.000 0.866 57 S HN 0.740 nan 8.310 nan 0.000 0.526 58 R N 1.418 121.901 120.500 -0.029 0.000 2.148 58 R HA -0.021 4.317 4.340 -0.002 0.000 0.223 58 R C 2.067 178.352 176.300 -0.024 0.000 1.088 58 R CA 1.596 57.673 56.100 -0.038 0.000 0.985 58 R CB -0.160 30.111 30.300 -0.050 0.000 0.880 58 R HN 0.822 nan 8.270 nan 0.000 0.451 59 E N -0.241 119.953 120.200 -0.011 0.000 2.076 59 E HA -0.149 4.199 4.350 -0.002 0.000 0.190 59 E C 1.388 177.999 176.600 0.019 0.000 0.979 59 E CA 0.831 57.234 56.400 0.006 0.000 0.807 59 E CB 0.057 29.764 29.700 0.011 0.000 0.761 59 E HN 0.401 nan 8.360 nan 0.000 0.454 60 E N -0.022 120.188 120.200 0.016 0.000 2.358 60 E HA -0.107 4.241 4.350 -0.002 0.000 0.195 60 E C 1.836 178.457 176.600 0.035 0.000 1.010 60 E CA 0.120 56.538 56.400 0.030 0.000 0.856 60 E CB 0.182 29.890 29.700 0.015 0.000 0.795 60 E HN 0.223 nan 8.360 nan 0.000 0.504 61 I N 1.582 122.169 120.570 0.030 0.000 2.480 61 I HA -0.168 4.000 4.170 -0.002 0.000 0.251 61 I C 1.935 178.099 176.117 0.079 0.000 1.124 61 I CA 1.199 62.529 61.300 0.049 0.000 1.444 61 I CB 0.005 38.028 38.000 0.038 0.000 1.098 61 I HN 0.113 nan 8.210 nan 0.000 0.428 62 E N 0.136 120.386 120.200 0.084 0.000 2.482 62 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 62 E C 2.150 178.784 176.600 0.057 0.000 1.047 62 E CA 0.240 56.718 56.400 0.129 0.000 0.869 62 E CB -0.370 29.427 29.700 0.160 0.000 0.836 62 E HN 0.483 nan 8.360 nan 0.000 0.520 63 R N 1.389 121.907 120.500 0.031 0.000 2.066 63 R HA -0.092 4.246 4.340 -0.002 0.000 0.224 63 R C 2.256 178.553 176.300 -0.005 0.000 1.122 63 R CA 1.319 57.415 56.100 -0.008 0.000 0.974 63 R CB -0.033 30.266 30.300 -0.002 0.000 0.871 63 R HN 0.220 nan 8.270 nan 0.000 0.435 64 E N -0.011 120.209 120.200 0.033 0.000 2.153 64 E HA -0.152 4.196 4.350 -0.002 0.000 0.194 64 E C 1.734 178.335 176.600 0.001 0.000 0.988 64 E CA 1.323 57.751 56.400 0.045 0.000 0.811 64 E CB 0.199 29.946 29.700 0.079 0.000 0.746 64 E HN 0.216 nan 8.360 nan 0.000 0.466 65 V N 0.196 120.109 119.914 -0.002 0.000 2.323 65 V HA -0.198 3.921 4.120 -0.002 0.000 0.244 65 V C 2.388 178.429 176.094 -0.089 0.000 1.041 65 V CA 1.747 64.019 62.300 -0.046 0.000 1.025 65 V CB -0.415 31.393 31.823 -0.025 0.000 0.656 65 V HN 0.274 nan 8.190 nan 0.000 0.451 66 S N -0.464 115.193 115.700 -0.072 0.000 2.440 66 S HA -0.140 4.329 4.470 -0.002 0.000 0.238 66 S C 1.856 176.389 174.600 -0.111 0.000 1.010 66 S CA 1.168 59.313 58.200 -0.092 0.000 0.972 66 S CB -0.232 62.921 63.200 -0.079 0.000 0.774 66 S HN 0.407 nan 8.310 nan 0.000 0.501 67 I N 1.026 121.527 120.570 -0.115 0.000 2.235 67 I HA -0.043 4.125 4.170 -0.002 0.000 0.241 67 I C 2.231 178.222 176.117 -0.211 0.000 1.085 67 I CA 1.048 62.259 61.300 -0.148 0.000 1.378 67 I CB -1.409 36.521 38.000 -0.118 0.000 1.076 67 I HN 0.326 nan 8.210 nan 0.000 0.415 68 L N 0.228 121.312 121.223 -0.231 0.000 2.131 68 L HA -0.156 4.182 4.340 -0.002 0.000 0.210 68 L C 2.769 179.533 176.870 -0.178 0.000 1.092 68 L CA 1.080 55.762 54.840 -0.264 0.000 0.759 68 L CB -0.468 41.465 42.059 -0.209 0.000 0.903 68 L HN 0.203 nan 8.230 nan 0.000 0.435 69 R N -0.508 119.902 120.500 -0.151 0.000 2.092 69 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 69 R C 2.126 178.367 176.300 -0.098 0.000 1.119 69 R CA 1.000 57.022 56.100 -0.132 0.000 0.970 69 R CB -0.146 30.067 30.300 -0.144 0.000 0.864 69 R HN 0.465 nan 8.270 nan 0.000 0.440 70 Q N 0.105 119.846 119.800 -0.097 0.000 2.435 70 Q HA 0.021 4.360 4.340 -0.002 0.000 0.207 70 Q C -0.249 175.754 176.000 0.006 0.000 0.956 70 Q CA 0.412 56.178 55.803 -0.062 0.000 0.917 70 Q CB 0.647 29.332 28.738 -0.088 0.000 0.997 70 Q HN 0.054 nan 8.270 nan 0.000 0.497 71 V N 2.141 122.047 119.914 -0.013 0.000 2.304 71 V HA 0.213 4.331 4.120 -0.002 0.000 0.269 71 V C -0.449 175.687 176.094 0.068 0.000 1.036 71 V CA -0.016 62.347 62.300 0.106 0.000 0.840 71 V CB 0.830 32.598 31.823 -0.091 0.000 1.036 71 V HN 0.157 nan 8.190 nan 0.000 0.466 72 L N 6.234 127.536 121.223 0.132 0.000 2.366 72 L HA 0.621 4.960 4.340 -0.002 0.000 0.266 72 L C -0.402 176.337 176.870 -0.218 0.000 1.010 72 L CA -0.103 54.731 54.840 -0.010 0.000 0.879 72 L CB 0.649 42.729 42.059 0.034 0.000 1.228 72 L HN 0.635 nan 8.230 nan 0.000 0.439 73 H N 1.705 120.554 119.070 -0.368 0.000 3.064 73 H HA 0.178 4.733 4.556 -0.002 0.000 0.352 73 H C -0.049 175.164 175.328 -0.192 0.000 1.260 73 H CA -0.482 55.277 56.048 -0.482 0.000 1.160 73 H CB 1.977 31.147 29.762 -0.987 0.000 1.879 73 H HN 0.721 nan 8.280 nan 0.000 0.544 74 H N 2.451 121.205 119.070 -0.527 0.000 2.436 74 H HA -0.002 4.553 4.556 -0.002 0.000 0.294 74 H C 0.295 175.732 175.328 0.181 0.000 1.048 74 H CA 1.153 57.102 56.048 -0.165 0.000 1.353 74 H CB 0.139 29.808 29.762 -0.155 0.000 1.414 74 H HN 0.487 nan 8.280 nan 0.000 0.536 75 N N 0.754 119.266 118.700 -0.313 0.000 2.412 75 N HA 0.054 4.792 4.740 -0.002 0.000 0.184 75 N C 0.271 175.885 175.510 0.173 0.000 1.101 75 N CA 0.233 53.291 53.050 0.013 0.000 0.881 75 N CB 0.711 39.120 38.487 -0.130 0.000 0.969 75 N HN 0.234 nan 8.380 nan 0.000 0.459 76 V N -1.741 118.295 119.914 0.203 0.000 3.103 76 V HA 0.483 4.601 4.120 -0.002 0.000 0.318 76 V C 0.274 176.478 176.094 0.183 0.000 1.114 76 V CA -1.297 61.144 62.300 0.234 0.000 1.020 76 V CB 1.716 33.712 31.823 0.288 0.000 1.085 76 V HN -0.093 nan 8.190 nan 0.000 0.446 77 I N 2.035 122.741 120.570 0.227 0.000 2.882 77 I HA 0.470 4.639 4.170 -0.002 0.000 0.286 77 I C 0.411 176.565 176.117 0.063 0.000 1.139 77 I CA 0.482 61.875 61.300 0.154 0.000 1.379 77 I CB 1.489 39.611 38.000 0.204 0.000 1.410 77 I HN 1.098 nan 8.210 nan 0.000 0.594 78 T N 5.454 120.039 114.554 0.052 0.000 2.841 78 T HA 0.399 4.748 4.350 -0.002 0.000 0.285 78 T C -0.583 174.131 174.700 0.022 0.000 0.991 78 T CA -0.762 61.346 62.100 0.014 0.000 0.966 78 T CB 1.450 70.334 68.868 0.026 0.000 0.962 78 T HN 0.485 nan 8.240 nan 0.000 0.438 79 L N 3.696 124.901 121.223 -0.031 0.000 2.361 79 L HA 0.299 4.638 4.340 -0.002 0.000 0.278 79 L C 1.336 178.178 176.870 -0.046 0.000 1.113 79 L CA 0.136 54.952 54.840 -0.041 0.000 0.849 79 L CB 0.083 42.087 42.059 -0.092 0.000 1.155 79 L HN 0.875 nan 8.230 nan 0.000 0.452 80 H N 2.976 121.956 119.070 -0.150 0.000 2.287 80 H HA 0.130 4.684 4.556 -0.003 0.000 0.309 80 H C -0.349 174.859 175.328 -0.200 0.000 1.059 80 H CA 1.019 56.937 56.048 -0.216 0.000 1.357 80 H CB 0.775 30.265 29.762 -0.453 0.000 1.409 80 H HN 0.732 nan 8.280 nan 0.000 0.515 81 D N -0.586 119.756 120.400 -0.096 0.000 2.602 81 D HA 0.294 4.932 4.640 -0.002 0.000 0.236 81 D C -1.389 174.815 176.300 -0.161 0.000 1.209 81 D CA -0.524 53.382 54.000 -0.156 0.000 0.831 81 D CB 2.848 43.643 40.800 -0.009 0.000 1.478 81 D HN -0.047 nan 8.370 nan 0.000 0.438 82 V N 2.841 122.593 119.914 -0.270 0.000 2.444 82 V HA 0.463 4.581 4.120 -0.002 0.000 0.294 82 V C -0.948 174.969 176.094 -0.295 0.000 1.022 82 V CA -0.584 61.593 62.300 -0.206 0.000 0.850 82 V CB 1.025 32.703 31.823 -0.242 0.000 0.992 82 V HN 0.448 nan 8.190 nan 0.000 0.426 83 Y N 2.976 123.249 120.300 -0.045 0.000 2.468 83 Y HA 0.695 5.244 4.550 -0.003 0.000 0.342 83 Y C 0.294 176.234 175.900 0.067 0.000 1.021 83 Y CA -0.699 57.405 58.100 0.006 0.000 1.079 83 Y CB 2.243 40.678 38.460 -0.041 0.000 1.226 83 Y HN 0.801 nan 8.280 nan 0.000 0.460 84 E N 0.544 120.893 120.200 0.249 0.000 2.383 84 E HA 0.428 4.776 4.350 -0.002 0.000 0.275 84 E C -1.044 175.636 176.600 0.133 0.000 0.918 84 E CA -0.855 55.637 56.400 0.153 0.000 0.764 84 E CB 1.880 31.612 29.700 0.054 0.000 1.252 84 E HN 0.580 nan 8.360 nan 0.000 0.449 85 N N 1.792 120.550 118.700 0.098 0.000 3.166 85 N HA 0.225 4.964 4.740 -0.002 0.000 0.242 85 N C 0.995 176.532 175.510 0.044 0.000 1.017 85 N CA -0.121 52.979 53.050 0.084 0.000 1.113 85 N CB 0.745 39.294 38.487 0.103 0.000 1.629 85 N HN 0.596 nan 8.380 nan 0.000 0.601 86 R N -1.122 119.403 120.500 0.042 0.000 3.352 86 R HA 0.084 4.422 4.340 -0.002 0.000 0.036 86 R C 1.143 177.461 176.300 0.029 0.000 0.806 86 R CA 0.887 57.001 56.100 0.022 0.000 2.826 86 R CB -0.498 29.816 30.300 0.023 0.000 1.183 86 R HN 0.140 nan 8.270 nan 0.000 0.505 87 T N 1.432 116.014 114.554 0.047 0.000 2.701 87 T HA 0.002 4.351 4.350 -0.002 0.000 0.263 87 T C 0.158 174.901 174.700 0.071 0.000 1.040 87 T CA 1.343 63.474 62.100 0.052 0.000 1.147 87 T CB -0.133 68.766 68.868 0.053 0.000 0.865 87 T HN 0.287 nan 8.240 nan 0.000 0.426 88 D N -0.193 120.269 120.400 0.104 0.000 2.477 88 D HA 0.535 5.173 4.640 -0.002 0.000 0.234 88 D C -1.142 175.231 176.300 0.122 0.000 1.048 88 D CA -0.497 53.587 54.000 0.140 0.000 0.959 88 D CB 2.520 43.467 40.800 0.245 0.000 1.408 88 D HN -0.082 nan 8.370 nan 0.000 0.496 89 V N 1.319 121.298 119.914 0.108 0.000 2.326 89 V HA 0.219 4.338 4.120 -0.002 0.000 0.281 89 V C -0.053 176.079 176.094 0.065 0.000 1.015 89 V CA -0.795 61.560 62.300 0.092 0.000 0.823 89 V CB 1.648 33.517 31.823 0.077 0.000 1.009 89 V HN 0.314 nan 8.190 nan 0.000 0.436 90 V N 7.697 127.617 119.914 0.009 0.000 2.432 90 V HA 0.528 4.646 4.120 -0.002 0.000 0.275 90 V C -0.287 175.721 176.094 -0.143 0.000 1.043 90 V CA -0.239 61.936 62.300 -0.209 0.000 0.925 90 V CB 1.413 32.866 31.823 -0.618 0.000 0.985 90 V HN 0.735 nan 8.190 nan 0.000 0.466 91 L N 7.581 128.710 121.223 -0.158 0.000 2.280 91 L HA 0.487 4.826 4.340 -0.002 0.000 0.287 91 L C -0.664 176.112 176.870 -0.157 0.000 1.023 91 L CA -0.787 53.989 54.840 -0.106 0.000 0.819 91 L CB 1.568 43.599 42.059 -0.046 0.000 1.212 91 L HN 0.471 nan 8.230 nan 0.000 0.420 92 I N 5.143 125.614 120.570 -0.166 0.000 2.347 92 I HA 0.230 4.398 4.170 -0.002 0.000 0.294 92 I C 0.278 176.337 176.117 -0.096 0.000 1.090 92 I CA 0.247 61.423 61.300 -0.205 0.000 1.314 92 I CB 0.144 37.950 38.000 -0.323 0.000 1.423 92 I HN 0.384 nan 8.210 nan 0.000 0.503 93 L N 4.377 125.579 121.223 -0.035 0.000 2.335 93 L HA 0.478 4.816 4.340 -0.002 0.000 0.268 93 L C 0.742 177.692 176.870 0.134 0.000 1.016 93 L CA -1.038 53.827 54.840 0.041 0.000 0.805 93 L CB 0.954 43.047 42.059 0.057 0.000 1.311 93 L HN 0.456 nan 8.230 nan 0.000 0.456 94 E N 1.601 121.898 120.200 0.162 0.000 2.328 94 E HA 0.074 4.423 4.350 -0.002 0.000 0.265 94 E C -0.788 175.908 176.600 0.160 0.000 1.057 94 E CA -0.628 55.905 56.400 0.222 0.000 0.916 94 E CB 0.915 30.710 29.700 0.158 0.000 0.993 94 E HN 0.294 nan 8.360 nan 0.000 0.446 95 L N 5.475 126.790 121.223 0.154 0.000 2.499 95 L HA 0.051 4.390 4.340 -0.002 0.000 0.273 95 L C -1.115 175.789 176.870 0.057 0.000 1.195 95 L CA 0.343 55.233 54.840 0.084 0.000 0.882 95 L CB 0.877 42.956 42.059 0.032 0.000 1.133 95 L HN 0.294 nan 8.230 nan 0.000 0.483 96 V N 4.408 124.361 119.914 0.064 0.000 2.482 96 V HA 0.496 4.614 4.120 -0.002 0.000 0.295 96 V C -0.313 175.815 176.094 0.058 0.000 1.026 96 V CA -0.101 62.235 62.300 0.060 0.000 0.856 96 V CB 1.543 33.413 31.823 0.079 0.000 1.001 96 V HN 0.873 nan 8.190 nan 0.000 0.424 97 S N 1.803 117.531 115.700 0.047 0.000 2.204 97 S HA 0.551 5.019 4.470 -0.002 0.000 0.147 97 S C 0.356 174.987 174.600 0.051 0.000 1.711 97 S CA 0.127 58.357 58.200 0.050 0.000 1.274 97 S CB 0.965 64.189 63.200 0.040 0.000 1.257 97 S HN 1.065 nan 8.310 nan 0.000 0.404 98 G N 0.206 109.042 108.800 0.060 0.000 4.530 98 G HA2 0.608 4.567 3.960 -0.002 0.000 0.284 98 G HA3 0.608 4.567 3.960 -0.002 0.000 0.284 98 G C 0.713 175.664 174.900 0.085 0.000 1.008 98 G CA 0.175 45.313 45.100 0.063 0.000 0.770 98 G HN 1.410 nan 8.290 nan 0.000 0.424 99 G N 0.358 109.214 108.800 0.094 0.000 2.877 99 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.279 99 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.279 99 G C -0.135 174.838 174.900 0.121 0.000 1.431 99 G CA -0.328 44.842 45.100 0.117 0.000 0.883 99 G HN 0.506 nan 8.290 nan 0.000 0.547 100 E N -0.730 119.559 120.200 0.149 0.000 2.392 100 E HA 0.320 4.668 4.350 -0.002 0.000 0.256 100 E C 1.634 178.332 176.600 0.164 0.000 1.145 100 E CA -0.142 56.350 56.400 0.154 0.000 0.929 100 E CB 0.930 30.745 29.700 0.191 0.000 0.998 100 E HN 0.621 nan 8.360 nan 0.000 0.442 101 L N 1.432 122.759 121.223 0.173 0.000 2.017 101 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 101 L C 1.692 178.657 176.870 0.159 0.000 1.073 101 L CA 1.777 56.696 54.840 0.132 0.000 0.745 101 L CB -0.283 41.868 42.059 0.154 0.000 0.894 101 L HN 0.539 nan 8.230 nan 0.000 0.432 102 F N 0.361 120.282 119.950 -0.048 0.000 2.269 102 F HA -0.152 4.373 4.527 -0.003 0.000 0.301 102 F C 2.296 177.860 175.800 -0.394 0.000 1.082 102 F CA 1.521 59.441 58.000 -0.134 0.000 1.360 102 F CB -0.924 37.963 39.000 -0.188 0.000 1.041 102 F HN 0.331 nan 8.300 nan 0.000 0.512 103 D N -0.640 119.752 120.400 -0.013 0.000 2.117 103 D HA -0.249 4.389 4.640 -0.002 0.000 0.198 103 D C 2.162 178.505 176.300 0.071 0.000 0.982 103 D CA 1.009 55.046 54.000 0.061 0.000 0.828 103 D CB -0.304 40.633 40.800 0.229 0.000 0.967 103 D HN 0.216 nan 8.370 nan 0.000 0.464 104 F N 0.471 120.393 119.950 -0.047 0.000 2.186 104 F HA 0.015 4.541 4.527 -0.002 0.000 0.299 104 F C 1.723 177.442 175.800 -0.135 0.000 1.090 104 F CA 1.005 58.959 58.000 -0.077 0.000 1.307 104 F CB 0.046 38.983 39.000 -0.107 0.000 1.019 104 F HN -0.017 nan 8.300 nan 0.000 0.489 105 L N -0.308 120.821 121.223 -0.156 0.000 2.291 105 L HA -0.053 4.285 4.340 -0.002 0.000 0.214 105 L C 2.656 179.409 176.870 -0.195 0.000 1.120 105 L CA 0.725 55.383 54.840 -0.304 0.000 0.799 105 L CB -1.066 40.711 42.059 -0.469 0.000 0.925 105 L HN 0.207 nan 8.230 nan 0.000 0.446 106 A N -0.314 122.474 122.820 -0.054 0.000 1.969 106 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 106 A C 2.235 179.799 177.584 -0.034 0.000 1.169 106 A CA 1.312 53.379 52.037 0.050 0.000 0.635 106 A CB -0.290 18.740 19.000 0.050 0.000 0.810 106 A HN 0.331 nan 8.150 nan 0.000 0.445 107 Q N 0.367 120.080 119.800 -0.147 0.000 2.079 107 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 107 Q C 0.361 176.238 176.000 -0.204 0.000 0.974 107 Q CA 0.884 56.578 55.803 -0.183 0.000 0.840 107 Q CB -0.096 28.465 28.738 -0.295 0.000 0.898 107 Q HN 0.333 nan 8.270 nan 0.000 0.430 108 K N 1.727 121.950 120.400 -0.294 0.000 2.524 108 K HA -0.113 4.206 4.320 -0.002 0.000 0.279 108 K C 0.862 177.388 176.600 -0.124 0.000 0.993 108 K CA 0.564 56.716 56.287 -0.225 0.000 1.030 108 K CB 0.433 32.793 32.500 -0.233 0.000 0.891 108 K HN 0.444 nan 8.250 nan 0.000 0.488 109 E N 1.103 121.250 120.200 -0.089 0.000 2.364 109 E HA -0.056 4.293 4.350 -0.002 0.000 0.196 109 E C 0.828 177.402 176.600 -0.045 0.000 0.990 109 E CA 0.570 56.938 56.400 -0.053 0.000 0.886 109 E CB 0.277 29.954 29.700 -0.039 0.000 0.866 109 E HN 0.514 nan 8.360 nan 0.000 0.493 110 S N 0.743 116.413 115.700 -0.052 0.000 3.414 110 S HA 0.214 4.683 4.470 -0.002 0.000 0.193 110 S C 0.579 175.148 174.600 -0.052 0.000 0.825 110 S CA 0.088 58.264 58.200 -0.041 0.000 0.837 110 S CB 0.123 63.306 63.200 -0.028 0.000 0.940 110 S HN 0.200 nan 8.310 nan 0.000 0.639 111 L N 2.486 123.682 121.223 -0.045 0.000 3.086 111 L HA -0.116 4.223 4.340 -0.002 0.000 0.560 111 L C 0.125 176.975 176.870 -0.034 0.000 1.001 111 L CA 0.408 55.225 54.840 -0.038 0.000 1.293 111 L CB -0.962 41.048 42.059 -0.080 0.000 1.368 111 L HN 0.861 nan 8.230 nan 0.000 0.663 112 S N 2.204 117.893 115.700 -0.019 0.000 2.661 112 S HA 0.325 4.794 4.470 -0.002 0.000 0.265 112 S C 0.812 175.408 174.600 -0.006 0.000 1.225 112 S CA 0.134 58.325 58.200 -0.015 0.000 0.986 112 S CB 1.471 64.658 63.200 -0.022 0.000 1.008 112 S HN 0.776 nan 8.310 nan 0.000 0.565 113 E N -0.385 119.825 120.200 0.016 0.000 2.371 113 E HA -0.036 4.312 4.350 -0.002 0.000 0.194 113 E C 1.799 178.341 176.600 -0.096 0.000 1.012 113 E CA 0.347 56.783 56.400 0.060 0.000 0.860 113 E CB -0.000 29.810 29.700 0.183 0.000 0.811 113 E HN 0.797 nan 8.360 nan 0.000 0.502 114 E N 0.595 120.723 120.200 -0.119 0.000 2.051 114 E HA -0.162 4.186 4.350 -0.002 0.000 0.189 114 E C 1.706 178.188 176.600 -0.198 0.000 0.979 114 E CA 0.675 56.955 56.400 -0.200 0.000 0.803 114 E CB 0.167 29.781 29.700 -0.143 0.000 0.761 114 E HN 0.253 nan 8.360 nan 0.000 0.451 115 E N 0.074 120.202 120.200 -0.121 0.000 2.118 115 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 115 E C 1.947 178.507 176.600 -0.067 0.000 0.992 115 E CA 0.817 57.156 56.400 -0.101 0.000 0.804 115 E CB -0.060 29.633 29.700 -0.012 0.000 0.741 115 E HN 0.269 nan 8.360 nan 0.000 0.458 116 A N 0.777 123.591 122.820 -0.010 0.000 1.898 116 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 116 A C 2.354 179.926 177.584 -0.019 0.000 1.181 116 A CA 1.762 53.852 52.037 0.088 0.000 0.620 116 A CB -0.780 18.259 19.000 0.065 0.000 0.819 116 A HN 0.177 nan 8.150 nan 0.000 0.442 117 T N -0.220 114.165 114.554 -0.281 0.000 2.881 117 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 117 T C 2.134 176.644 174.700 -0.318 0.000 1.068 117 T CA 1.440 63.263 62.100 -0.462 0.000 1.131 117 T CB -0.351 68.056 68.868 -0.767 0.000 0.871 117 T HN 0.541 nan 8.240 nan 0.000 0.479 118 S N 0.657 116.146 115.700 -0.352 0.000 2.365 118 S HA -0.136 4.333 4.470 -0.002 0.000 0.225 118 S C 1.648 176.002 174.600 -0.411 0.000 1.039 118 S CA 1.357 59.286 58.200 -0.451 0.000 1.033 118 S CB -0.523 62.271 63.200 -0.677 0.000 0.887 118 S HN 0.561 nan 8.310 nan 0.000 0.447 119 F N 1.376 121.273 119.950 -0.087 0.000 2.149 119 F HA 0.087 4.613 4.527 -0.002 0.000 0.294 119 F C 2.297 178.084 175.800 -0.023 0.000 1.095 119 F CA 0.439 58.409 58.000 -0.051 0.000 1.276 119 F CB -0.392 38.589 39.000 -0.032 0.000 1.023 119 F HN 0.188 nan 8.300 nan 0.000 0.480 120 I N 0.495 121.164 120.570 0.165 0.000 2.194 120 I HA -0.321 3.847 4.170 -0.002 0.000 0.246 120 I C 2.462 178.623 176.117 0.073 0.000 1.093 120 I CA 1.562 62.943 61.300 0.134 0.000 1.355 120 I CB -1.141 36.933 38.000 0.123 0.000 1.046 120 I HN 0.176 nan 8.210 nan 0.000 0.413 121 K N 0.950 121.342 120.400 -0.013 0.000 2.057 121 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 121 K C 2.075 178.683 176.600 0.012 0.000 1.049 121 K CA 1.381 57.653 56.287 -0.024 0.000 0.931 121 K CB -0.141 32.305 32.500 -0.090 0.000 0.714 121 K HN 0.475 nan 8.250 nan 0.000 0.440 122 Q N 0.103 119.909 119.800 0.009 0.000 2.045 122 Q HA -0.196 4.142 4.340 -0.002 0.000 0.206 122 Q C 2.274 178.305 176.000 0.051 0.000 0.991 122 Q CA 1.827 57.644 55.803 0.023 0.000 0.851 122 Q CB -0.305 28.442 28.738 0.016 0.000 0.911 122 Q HN 0.236 nan 8.270 nan 0.000 0.418 123 I N 0.740 121.357 120.570 0.078 0.000 2.091 123 I HA -0.333 3.836 4.170 -0.002 0.000 0.239 123 I C 2.283 178.432 176.117 0.055 0.000 1.061 123 I CA 1.379 62.725 61.300 0.077 0.000 1.317 123 I CB -0.439 37.622 38.000 0.103 0.000 1.031 123 I HN 0.157 nan 8.210 nan 0.000 0.401 124 L N -0.041 121.220 121.223 0.063 0.000 2.081 124 L HA -0.295 4.044 4.340 -0.002 0.000 0.212 124 L C 2.068 178.948 176.870 0.017 0.000 1.080 124 L CA 1.363 56.228 54.840 0.043 0.000 0.754 124 L CB -0.810 41.293 42.059 0.074 0.000 0.893 124 L HN 0.297 nan 8.230 nan 0.000 0.433 125 D N -0.003 120.419 120.400 0.036 0.000 2.078 125 D HA -0.143 4.495 4.640 -0.002 0.000 0.193 125 D C 2.174 178.448 176.300 -0.043 0.000 0.990 125 D CA 1.570 55.600 54.000 0.051 0.000 0.827 125 D CB -0.464 40.410 40.800 0.123 0.000 0.975 125 D HN 0.286 nan 8.370 nan 0.000 0.451 126 G N 0.202 108.971 108.800 -0.051 0.000 2.442 126 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.219 126 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.219 126 G C 1.768 176.643 174.900 -0.042 0.000 1.141 126 G CA 0.897 45.909 45.100 -0.146 0.000 0.763 126 G HN 0.241 nan 8.290 nan 0.000 0.554 127 V N 1.240 121.153 119.914 -0.002 0.000 2.358 127 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 127 V C 2.614 178.680 176.094 -0.048 0.000 1.047 127 V CA 1.915 64.217 62.300 0.003 0.000 1.035 127 V CB -0.459 31.320 31.823 -0.072 0.000 0.658 127 V HN 0.424 nan 8.190 nan 0.000 0.452 128 N N -0.194 118.461 118.700 -0.075 0.000 2.166 128 N HA -0.224 4.514 4.740 -0.002 0.000 0.186 128 N C 1.778 177.298 175.510 0.017 0.000 1.019 128 N CA 1.600 54.618 53.050 -0.054 0.000 0.856 128 N CB -0.424 38.054 38.487 -0.015 0.000 0.993 128 N HN 0.588 nan 8.380 nan 0.000 0.426 129 Y N 0.773 120.981 120.300 -0.153 0.000 2.207 129 Y HA -0.103 4.445 4.550 -0.002 0.000 0.287 129 Y C 1.898 177.763 175.900 -0.057 0.000 1.156 129 Y CA 1.505 59.502 58.100 -0.172 0.000 1.182 129 Y CB -0.283 37.870 38.460 -0.513 0.000 0.979 129 Y HN 0.083 nan 8.280 nan 0.000 0.521 130 L N -1.125 120.105 121.223 0.010 0.000 2.005 130 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 130 L C 2.353 179.218 176.870 -0.008 0.000 1.072 130 L CA 1.607 56.453 54.840 0.010 0.000 0.744 130 L CB -0.886 41.293 42.059 0.200 0.000 0.895 130 L HN 0.154 nan 8.230 nan 0.000 0.433 131 H N -0.622 118.392 119.070 -0.093 0.000 2.457 131 H HA -0.139 4.415 4.556 -0.003 0.000 0.297 131 H C 2.312 177.580 175.328 -0.100 0.000 1.092 131 H CA 1.698 57.696 56.048 -0.083 0.000 1.309 131 H CB -0.594 29.139 29.762 -0.048 0.000 1.382 131 H HN 0.263 nan 8.280 nan 0.000 0.535 132 T N 0.410 114.955 114.554 -0.015 0.000 2.777 132 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 132 T C 1.622 176.239 174.700 -0.138 0.000 1.040 132 T CA 0.908 62.961 62.100 -0.078 0.000 1.141 132 T CB 0.074 68.876 68.868 -0.111 0.000 0.868 132 T HN 0.231 nan 8.240 nan 0.000 0.444 133 K N 1.023 121.286 120.400 -0.228 0.000 2.569 133 K HA 0.141 4.459 4.320 -0.002 0.000 0.193 133 K C 0.251 176.759 176.600 -0.152 0.000 1.026 133 K CA 0.137 56.294 56.287 -0.216 0.000 1.093 133 K CB 0.016 32.329 32.500 -0.311 0.000 0.849 133 K HN 0.283 nan 8.250 nan 0.000 0.509 134 K N 0.357 120.678 120.400 -0.133 0.000 3.096 134 K HA -0.165 4.154 4.320 -0.002 0.000 0.266 134 K C -0.475 176.032 176.600 -0.154 0.000 1.043 134 K CA 0.475 56.682 56.287 -0.132 0.000 0.758 134 K CB -1.628 30.815 32.500 -0.095 0.000 1.260 134 K HN 0.229 nan 8.250 nan 0.000 0.481 135 I N 0.152 120.618 120.570 -0.173 0.000 2.460 135 I HA 0.533 4.701 4.170 -0.002 0.000 0.298 135 I C 0.092 176.065 176.117 -0.240 0.000 0.989 135 I CA -0.945 60.265 61.300 -0.149 0.000 1.173 135 I CB 1.980 39.932 38.000 -0.080 0.000 1.338 135 I HN 0.157 nan 8.210 nan 0.000 0.456 136 A N 4.221 126.869 122.820 -0.286 0.000 2.340 136 A HA 0.375 4.693 4.320 -0.002 0.000 0.297 136 A C -0.913 176.363 177.584 -0.515 0.000 1.195 136 A CA -0.460 51.231 52.037 -0.576 0.000 0.769 136 A CB 0.267 18.652 19.000 -1.026 0.000 1.163 136 A HN 0.703 nan 8.150 nan 0.000 0.472 137 H N 3.600 122.471 119.070 -0.332 0.000 3.067 137 H HA 0.299 4.854 4.556 -0.003 0.000 0.265 137 H C -0.192 174.972 175.328 -0.273 0.000 1.234 137 H CA -0.687 55.226 56.048 -0.225 0.000 1.452 137 H CB -0.142 29.487 29.762 -0.222 0.000 1.527 137 H HN 0.619 nan 8.280 nan 0.000 0.486 138 F N 1.204 121.262 119.950 0.180 0.000 2.456 138 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 138 F C 1.267 177.083 175.800 0.028 0.000 1.104 138 F CA 0.352 58.328 58.000 -0.041 0.000 1.435 138 F CB 0.274 39.013 39.000 -0.435 0.000 1.078 138 F HN 0.398 nan 8.300 nan 0.000 0.546 139 D N 1.140 121.734 120.400 0.323 0.000 2.468 139 D HA 0.265 4.903 4.640 -0.002 0.000 0.218 139 D C -0.786 175.342 176.300 -0.287 0.000 1.155 139 D CA 0.197 54.274 54.000 0.128 0.000 0.924 139 D CB 0.003 40.962 40.800 0.266 0.000 1.029 139 D HN 0.069 nan 8.370 nan 0.000 0.515 140 L N 4.930 126.025 121.223 -0.213 0.000 2.384 140 L HA 0.348 4.686 4.340 -0.002 0.000 0.261 140 L C 0.303 176.958 176.870 -0.359 0.000 1.024 140 L CA -0.671 53.979 54.840 -0.317 0.000 0.899 140 L CB 0.462 42.394 42.059 -0.211 0.000 1.243 140 L HN 0.168 nan 8.230 nan 0.000 0.449 141 K N 0.950 121.074 120.400 -0.461 0.000 2.350 141 K HA 0.651 4.969 4.320 -0.002 0.000 0.241 141 K C -2.529 173.709 176.600 -0.602 0.000 0.994 141 K CA -1.934 53.855 56.287 -0.830 0.000 0.839 141 K CB 1.798 33.893 32.500 -0.675 0.000 1.244 141 K HN -0.193 nan 8.250 nan 0.000 0.443 142 P HA -0.129 nan 4.420 nan 0.000 0.221 142 P C 0.270 177.363 177.300 -0.344 0.000 1.145 142 P CA 1.197 63.861 63.100 -0.726 0.000 0.795 142 P CB 0.187 31.041 31.700 -1.410 0.000 0.775 143 E N -1.352 118.700 120.200 -0.247 0.000 2.299 143 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 143 E C 1.510 178.076 176.600 -0.056 0.000 0.998 143 E CA 0.636 56.983 56.400 -0.088 0.000 0.851 143 E CB -0.721 28.952 29.700 -0.046 0.000 0.795 143 E HN 0.366 nan 8.360 nan 0.000 0.492 144 N N -0.166 118.468 118.700 -0.110 0.000 2.422 144 N HA 0.089 4.828 4.740 -0.002 0.000 0.181 144 N C -0.277 175.206 175.510 -0.045 0.000 1.080 144 N CA 0.005 53.011 53.050 -0.074 0.000 0.893 144 N CB 0.427 38.822 38.487 -0.155 0.000 0.973 144 N HN 0.110 nan 8.380 nan 0.000 0.456 145 I N 2.111 122.652 120.570 -0.048 0.000 2.256 145 I HA 0.128 4.297 4.170 -0.002 0.000 0.294 145 I C -0.121 176.036 176.117 0.066 0.000 1.127 145 I CA 0.061 61.373 61.300 0.021 0.000 1.247 145 I CB 0.380 38.411 38.000 0.050 0.000 1.460 145 I HN -0.034 nan 8.210 nan 0.000 0.511 146 M N 5.297 124.945 119.600 0.079 0.000 2.649 146 M HA 0.555 5.033 4.480 -0.002 0.000 0.294 146 M C -0.619 175.736 176.300 0.092 0.000 1.206 146 M CA -0.900 54.453 55.300 0.089 0.000 0.928 146 M CB 1.875 34.530 32.600 0.093 0.000 1.571 146 M HN 0.216 nan 8.290 nan 0.000 0.501 147 L N 0.419 121.690 121.223 0.079 0.000 2.381 147 L HA 0.411 4.750 4.340 -0.002 0.000 0.268 147 L C 0.704 177.612 176.870 0.062 0.000 0.997 147 L CA -0.001 54.875 54.840 0.060 0.000 0.818 147 L CB 1.700 43.757 42.059 -0.002 0.000 1.310 147 L HN 0.680 nan 8.230 nan 0.000 0.416 148 L N 0.768 122.034 121.223 0.072 0.000 2.007 148 L HA 0.048 4.386 4.340 -0.002 0.000 0.205 148 L C -0.094 176.790 176.870 0.024 0.000 1.073 148 L CA 1.354 56.220 54.840 0.043 0.000 0.744 148 L CB 0.335 42.405 42.059 0.018 0.000 0.898 148 L HN 0.732 nan 8.230 nan 0.000 0.435 149 D N -2.443 117.966 120.400 0.015 0.000 2.738 149 D HA 0.150 4.789 4.640 -0.002 0.000 0.237 149 D C 0.078 176.370 176.300 -0.014 0.000 1.123 149 D CA -0.432 53.573 54.000 0.009 0.000 0.856 149 D CB 1.937 42.742 40.800 0.008 0.000 1.552 149 D HN -0.148 nan 8.370 nan 0.000 0.480 150 K N 1.585 122.001 120.400 0.027 0.000 2.314 150 K HA 0.084 4.402 4.320 -0.002 0.000 0.198 150 K C 0.880 177.552 176.600 0.120 0.000 1.045 150 K CA 0.289 56.618 56.287 0.071 0.000 0.988 150 K CB 0.249 32.835 32.500 0.144 0.000 0.783 150 K HN 0.324 nan 8.250 nan 0.000 0.484 151 N N 0.912 119.661 118.700 0.082 0.000 2.270 151 N HA -0.044 4.694 4.740 -0.002 0.000 0.181 151 N C 0.502 176.069 175.510 0.095 0.000 1.016 151 N CA 0.629 53.737 53.050 0.096 0.000 0.870 151 N CB -0.001 38.523 38.487 0.062 0.000 0.979 151 N HN 0.157 nan 8.380 nan 0.000 0.431 152 I N 2.987 123.586 120.570 0.048 0.000 2.752 152 I HA -0.033 4.135 4.170 -0.002 0.000 0.287 152 I C -0.821 175.342 176.117 0.076 0.000 1.188 152 I CA -1.244 60.078 61.300 0.038 0.000 1.427 152 I CB 0.393 38.395 38.000 0.005 0.000 1.365 152 I HN -0.041 nan 8.210 nan 0.000 0.585 153 P HA -0.149 nan 4.420 nan 0.000 0.215 153 P C 0.395 177.788 177.300 0.156 0.000 1.163 153 P CA 1.647 64.828 63.100 0.135 0.000 0.894 153 P CB 0.217 31.961 31.700 0.074 0.000 0.791 154 I N 0.774 121.378 120.570 0.057 0.000 2.390 154 I HA 0.285 4.454 4.170 -0.002 0.000 0.283 154 I C -2.388 173.718 176.117 -0.019 0.000 1.016 154 I CA -2.520 58.795 61.300 0.024 0.000 1.151 154 I CB 1.811 39.761 38.000 -0.084 0.000 1.293 154 I HN -0.113 nan 8.210 nan 0.000 0.458 155 P HA 0.246 nan 4.420 nan 0.000 0.278 155 P C -0.963 176.351 177.300 0.023 0.000 1.258 155 P CA -0.415 62.629 63.100 -0.093 0.000 0.811 155 P CB 0.562 32.043 31.700 -0.365 0.000 1.063 156 H N -0.093 118.967 119.070 -0.018 0.000 2.525 156 H HA 0.447 5.001 4.556 -0.003 0.000 0.339 156 H C -0.327 175.031 175.328 0.050 0.000 1.109 156 H CA -0.108 55.962 56.048 0.036 0.000 1.352 156 H CB 0.165 29.949 29.762 0.037 0.000 1.461 156 H HN 0.214 nan 8.280 nan 0.000 0.533 157 I N 5.075 125.698 120.570 0.089 0.000 2.359 157 I HA 0.237 4.405 4.170 -0.002 0.000 0.294 157 I C -0.432 175.837 176.117 0.252 0.000 0.987 157 I CA -0.679 60.711 61.300 0.149 0.000 1.225 157 I CB 0.985 39.046 38.000 0.101 0.000 1.366 157 I HN 0.410 nan 8.210 nan 0.000 0.466 158 K N 7.128 127.653 120.400 0.209 0.000 2.316 158 K HA 0.616 4.934 4.320 -0.002 0.000 0.251 158 K C -1.063 175.637 176.600 0.167 0.000 0.934 158 K CA -0.712 55.696 56.287 0.202 0.000 0.802 158 K CB 2.560 35.166 32.500 0.176 0.000 1.171 158 K HN 0.484 nan 8.250 nan 0.000 0.426 159 L N 4.619 125.962 121.223 0.200 0.000 2.295 159 L HA 0.556 4.894 4.340 -0.002 0.000 0.285 159 L C 0.392 177.430 176.870 0.280 0.000 1.035 159 L CA -0.918 54.034 54.840 0.187 0.000 0.806 159 L CB 0.826 43.001 42.059 0.194 0.000 1.214 159 L HN 0.571 nan 8.230 nan 0.000 0.426 160 I N -1.586 119.094 120.570 0.183 0.000 3.264 160 I HA 0.588 4.757 4.170 -0.002 0.000 0.309 160 I C -0.300 175.912 176.117 0.160 0.000 1.099 160 I CA -0.774 60.662 61.300 0.227 0.000 0.989 160 I CB 1.651 39.751 38.000 0.167 0.000 1.250 160 I HN 0.548 nan 8.210 nan 0.000 0.478 161 D N 1.065 121.588 120.400 0.205 0.000 3.357 161 D HA -0.217 4.421 4.640 -0.002 0.000 0.238 161 D C -0.468 175.851 176.300 0.031 0.000 1.126 161 D CA 0.603 54.697 54.000 0.158 0.000 0.984 161 D CB -0.452 40.432 40.800 0.141 0.000 0.925 161 D HN 0.587 nan 8.370 nan 0.000 0.414 162 F N 0.187 120.118 119.950 -0.032 0.000 2.663 162 F HA 0.259 4.784 4.527 -0.002 0.000 0.299 162 F C 2.295 178.069 175.800 -0.044 0.000 1.143 162 F CA 0.368 58.244 58.000 -0.207 0.000 1.387 162 F CB 0.373 39.260 39.000 -0.189 0.000 1.019 162 F HN 0.340 nan 8.300 nan 0.000 0.523 163 G N 0.165 109.061 108.800 0.159 0.000 2.442 163 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 163 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 163 G C 1.089 176.111 174.900 0.203 0.000 1.141 163 G CA 0.596 45.793 45.100 0.162 0.000 0.763 163 G HN 0.271 nan 8.290 nan 0.000 0.554 164 L N 1.172 122.551 121.223 0.259 0.000 3.064 164 L HA 0.629 4.968 4.340 -0.002 0.000 0.233 164 L C 0.643 177.827 176.870 0.523 0.000 1.333 164 L CA -0.222 54.898 54.840 0.466 0.000 1.140 164 L CB 0.548 42.956 42.059 0.580 0.000 1.519 164 L HN 0.200 nan 8.230 nan 0.000 0.493 165 A N -0.905 122.128 122.820 0.355 0.000 2.355 165 A HA 0.760 5.079 4.320 -0.002 0.000 0.324 165 A C -1.090 176.706 177.584 0.355 0.000 1.117 165 A CA -0.428 51.802 52.037 0.321 0.000 0.785 165 A CB 1.250 20.370 19.000 0.200 0.000 1.254 165 A HN 0.324 nan 8.150 nan 0.000 0.453 166 H N 1.052 120.247 119.070 0.208 0.000 2.947 166 H HA 0.258 4.813 4.556 -0.002 0.000 0.354 166 H C -1.173 174.115 175.328 -0.066 0.000 1.085 166 H CA -0.286 55.782 56.048 0.034 0.000 1.253 166 H CB 1.546 31.224 29.762 -0.139 0.000 1.757 166 H HN 0.824 nan 8.280 nan 0.000 0.523 167 E N 5.110 125.086 120.200 -0.373 0.000 2.265 167 E HA 0.157 4.506 4.350 -0.002 0.000 0.272 167 E C 0.196 176.742 176.600 -0.090 0.000 1.067 167 E CA -0.217 56.051 56.400 -0.221 0.000 0.900 167 E CB 0.724 30.278 29.700 -0.243 0.000 1.017 167 E HN 0.312 nan 8.360 nan 0.000 0.431 168 I N 4.024 124.583 120.570 -0.018 0.000 2.342 168 I HA 0.135 4.304 4.170 -0.002 0.000 0.291 168 I C 0.857 176.975 176.117 0.001 0.000 1.010 168 I CA -0.474 60.844 61.300 0.031 0.000 1.308 168 I CB 0.766 38.772 38.000 0.010 0.000 1.400 168 I HN 0.435 nan 8.210 nan 0.000 0.488 169 E N 4.480 124.697 120.200 0.027 0.000 2.602 169 E HA 0.190 4.539 4.350 -0.002 0.000 0.255 169 E C 0.075 176.684 176.600 0.015 0.000 1.268 169 E CA -0.491 55.918 56.400 0.015 0.000 1.007 169 E CB 1.260 30.978 29.700 0.029 0.000 1.208 169 E HN 0.470 nan 8.360 nan 0.000 0.584 170 D N -0.288 120.118 120.400 0.011 0.000 2.468 170 D HA 0.024 4.662 4.640 -0.002 0.000 0.243 170 D C 1.602 177.911 176.300 0.016 0.000 0.994 170 D CA 0.965 54.971 54.000 0.010 0.000 0.932 170 D CB -0.058 40.744 40.800 0.004 0.000 1.078 170 D HN 0.569 nan 8.370 nan 0.000 0.473 171 G N 0.816 109.626 108.800 0.017 0.000 2.492 171 G HA2 0.013 3.972 3.960 -0.002 0.000 0.214 171 G HA3 0.013 3.972 3.960 -0.002 0.000 0.214 171 G C 0.792 175.708 174.900 0.028 0.000 1.147 171 G CA 0.037 45.148 45.100 0.019 0.000 0.809 171 G HN 0.092 nan 8.290 nan 0.000 0.533 172 V N 1.487 121.423 119.914 0.037 0.000 2.521 172 V HA 0.160 4.279 4.120 -0.002 0.000 0.286 172 V C 0.358 176.495 176.094 0.071 0.000 1.034 172 V CA -0.355 61.977 62.300 0.054 0.000 1.045 172 V CB 1.220 33.083 31.823 0.067 0.000 0.974 172 V HN 0.379 nan 8.190 nan 0.000 0.480 173 E N 3.409 123.647 120.200 0.063 0.000 2.319 173 E HA 0.426 4.775 4.350 -0.002 0.000 0.268 173 E C -1.328 175.342 176.600 0.118 0.000 1.050 173 E CA -0.605 55.831 56.400 0.059 0.000 0.878 173 E CB 1.085 30.789 29.700 0.008 0.000 1.066 173 E HN 0.524 nan 8.360 nan 0.000 0.406 174 F N 3.298 123.182 119.950 -0.111 0.000 2.828 174 F HA 0.371 4.896 4.527 -0.002 0.000 0.355 174 F C -1.317 174.335 175.800 -0.247 0.000 1.200 174 F CA -0.624 57.267 58.000 -0.182 0.000 1.062 174 F CB 0.698 39.563 39.000 -0.226 0.000 1.351 174 F HN 0.239 nan 8.300 nan 0.000 0.504 175 K N 4.011 123.963 120.400 -0.746 0.000 2.156 175 K HA 0.636 4.955 4.320 -0.002 0.000 0.250 175 K C -1.080 174.887 176.600 -1.055 0.000 0.955 175 K CA -1.110 54.625 56.287 -0.919 0.000 0.855 175 K CB 1.984 33.836 32.500 -1.081 0.000 1.101 175 K HN 0.643 nan 8.250 nan 0.000 0.434 176 N N 0.717 118.935 118.700 -0.803 0.000 3.265 176 N HA 0.227 4.965 4.740 -0.002 0.000 0.235 176 N C -2.013 173.440 175.510 -0.095 0.000 1.343 176 N CA -0.610 52.200 53.050 -0.400 0.000 0.904 176 N CB 0.975 39.187 38.487 -0.458 0.000 1.492 176 N HN 0.344 nan 8.380 nan 0.000 0.504 177 I N 3.037 123.602 120.570 -0.009 0.000 2.336 177 I HA 0.434 4.602 4.170 -0.002 0.000 0.292 177 I C -0.607 175.481 176.117 -0.048 0.000 0.991 177 I CA 0.003 61.320 61.300 0.028 0.000 1.227 177 I CB 0.234 38.251 38.000 0.028 0.000 1.366 177 I HN 0.616 nan 8.210 nan 0.000 0.466 178 F N 4.031 123.935 119.950 -0.077 0.000 2.977 178 F HA 0.574 5.099 4.527 -0.003 0.000 0.317 178 F C 1.459 177.264 175.800 0.009 0.000 1.425 178 F CA 0.311 58.283 58.000 -0.046 0.000 1.038 178 F CB 0.135 39.094 39.000 -0.070 0.000 1.797 178 F HN 0.441 nan 8.300 nan 0.000 0.442 179 G N -0.524 108.498 108.800 0.370 0.000 2.751 179 G HA2 0.149 4.108 3.960 -0.002 0.000 0.187 179 G HA3 0.149 4.108 3.960 -0.002 0.000 0.187 179 G C -0.511 174.495 174.900 0.176 0.000 1.733 179 G CA 0.142 45.389 45.100 0.245 0.000 0.898 179 G HN 0.379 nan 8.290 nan 0.000 0.408 180 T N 2.443 117.120 114.554 0.205 0.000 2.806 180 T HA 0.382 4.731 4.350 -0.002 0.000 0.290 180 T C -1.463 173.287 174.700 0.083 0.000 0.966 180 T CA -0.921 61.282 62.100 0.171 0.000 1.060 180 T CB 2.014 71.064 68.868 0.303 0.000 0.927 180 T HN 0.015 nan 8.240 nan 0.000 0.485 181 P HA -0.199 nan 4.420 nan 0.000 0.219 181 P C 1.317 178.548 177.300 -0.115 0.000 1.158 181 P CA 1.374 64.448 63.100 -0.043 0.000 0.895 181 P CB 0.320 31.992 31.700 -0.047 0.000 0.792 182 E N -1.577 118.451 120.200 -0.288 0.000 2.015 182 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 182 E C 0.695 177.086 176.600 -0.350 0.000 0.991 182 E CA 0.860 56.952 56.400 -0.513 0.000 0.802 182 E CB -0.363 28.624 29.700 -1.188 0.000 0.759 182 E HN 0.291 nan 8.360 nan 0.000 0.447 183 F N 1.149 121.174 119.950 0.124 0.000 2.980 183 F HA 0.180 4.706 4.527 -0.002 0.000 0.299 183 F C -0.132 175.784 175.800 0.194 0.000 1.211 183 F CA -0.757 57.344 58.000 0.168 0.000 1.328 183 F CB 0.127 39.189 39.000 0.103 0.000 1.154 183 F HN -0.203 nan 8.300 nan 0.000 0.528 184 V N -1.428 118.623 119.914 0.228 0.000 2.680 184 V HA 0.911 5.030 4.120 -0.002 0.000 0.309 184 V C 0.131 175.988 176.094 -0.396 0.000 1.052 184 V CA -1.648 60.666 62.300 0.024 0.000 0.908 184 V CB 1.088 32.898 31.823 -0.022 0.000 1.001 184 V HN 0.218 nan 8.190 nan 0.000 0.431 185 A N 4.232 126.678 122.820 -0.622 0.000 2.386 185 A HA 0.665 4.984 4.320 -0.002 0.000 0.248 185 A C -1.392 175.641 177.584 -0.918 0.000 1.082 185 A CA -1.219 50.055 52.037 -1.272 0.000 0.789 185 A CB 0.143 18.753 19.000 -0.650 0.000 1.025 185 A HN 0.787 nan 8.150 nan 0.000 0.490 186 P HA -0.179 nan 4.420 nan 0.000 0.220 186 P C 1.185 178.261 177.300 -0.373 0.000 1.148 186 P CA 1.578 64.317 63.100 -0.602 0.000 0.803 186 P CB 0.072 31.434 31.700 -0.563 0.000 0.782 187 E N -0.615 119.372 120.200 -0.354 0.000 2.204 187 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 187 E C 1.713 178.186 176.600 -0.212 0.000 0.990 187 E CA 0.917 57.179 56.400 -0.230 0.000 0.821 187 E CB -0.777 28.814 29.700 -0.183 0.000 0.750 187 E HN 0.153 nan 8.360 nan 0.000 0.477 188 I N 1.424 121.852 120.570 -0.238 0.000 2.406 188 I HA -0.131 4.038 4.170 -0.002 0.000 0.249 188 I C 2.366 178.407 176.117 -0.126 0.000 1.122 188 I CA 0.499 61.693 61.300 -0.177 0.000 1.431 188 I CB -0.209 37.695 38.000 -0.159 0.000 1.087 188 I HN 0.043 nan 8.210 nan 0.000 0.424 189 V N 1.196 121.013 119.914 -0.162 0.000 2.307 189 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 189 V C 0.716 176.768 176.094 -0.071 0.000 1.045 189 V CA 1.053 63.283 62.300 -0.116 0.000 1.024 189 V CB -0.869 30.860 31.823 -0.157 0.000 0.651 189 V HN 0.410 nan 8.190 nan 0.000 0.449 190 N N -0.875 117.773 118.700 -0.087 0.000 2.503 190 N HA 0.153 4.892 4.740 -0.002 0.000 0.267 190 N C -0.502 175.008 175.510 -0.000 0.000 1.214 190 N CA -0.374 52.654 53.050 -0.037 0.000 0.959 190 N CB 0.079 38.532 38.487 -0.057 0.000 1.142 190 N HN 0.264 nan 8.380 nan 0.000 0.455 191 Y N 0.963 121.203 120.300 -0.101 0.000 2.734 191 Y HA 0.106 4.655 4.550 -0.002 0.000 0.353 191 Y C -0.211 175.624 175.900 -0.108 0.000 1.244 191 Y CA 0.126 58.160 58.100 -0.110 0.000 1.950 191 Y CB -0.690 37.709 38.460 -0.100 0.000 2.028 191 Y HN 0.430 nan 8.280 nan 0.000 0.421 192 E N 3.851 123.923 120.200 -0.214 0.000 2.263 192 E HA 0.355 4.703 4.350 -0.002 0.000 0.264 192 E C -2.463 173.988 176.600 -0.248 0.000 0.923 192 E CA -2.585 53.705 56.400 -0.185 0.000 0.802 192 E CB 1.348 30.974 29.700 -0.124 0.000 1.228 192 E HN 0.202 nan 8.360 nan 0.000 0.417 193 P HA 0.033 nan 4.420 nan 0.000 0.267 193 P C -0.792 176.445 177.300 -0.105 0.000 1.200 193 P CA 0.454 63.467 63.100 -0.146 0.000 0.772 193 P CB 0.619 32.273 31.700 -0.077 0.000 0.855 194 L N 1.096 122.289 121.223 -0.050 0.000 2.323 194 L HA 0.880 5.219 4.340 -0.002 0.000 0.265 194 L C 0.911 177.870 176.870 0.149 0.000 1.012 194 L CA -0.529 54.334 54.840 0.038 0.000 0.820 194 L CB 2.232 44.298 42.059 0.013 0.000 1.334 194 L HN 0.546 nan 8.230 nan 0.000 0.427 195 G N -0.090 108.813 108.800 0.172 0.000 2.753 195 G HA2 0.399 4.357 3.960 -0.002 0.000 0.303 195 G HA3 0.399 4.357 3.960 -0.002 0.000 0.303 195 G C 0.053 174.972 174.900 0.032 0.000 1.242 195 G CA -0.710 44.459 45.100 0.116 0.000 0.810 195 G HN 0.437 nan 8.290 nan 0.000 0.515 196 L N 0.148 121.319 121.223 -0.087 0.000 2.291 196 L HA 0.067 4.405 4.340 -0.002 0.000 0.214 196 L C 2.583 179.457 176.870 0.006 0.000 1.120 196 L CA 1.002 55.708 54.840 -0.224 0.000 0.799 196 L CB -0.288 41.562 42.059 -0.349 0.000 0.925 196 L HN 0.522 nan 8.230 nan 0.000 0.446 197 E N 0.868 121.096 120.200 0.046 0.000 2.171 197 E HA -0.236 4.113 4.350 -0.002 0.000 0.197 197 E C 2.327 178.986 176.600 0.098 0.000 0.997 197 E CA 1.347 57.797 56.400 0.083 0.000 0.810 197 E CB -0.350 29.385 29.700 0.058 0.000 0.738 197 E HN 0.486 nan 8.360 nan 0.000 0.467 198 A N 1.330 124.195 122.820 0.076 0.000 1.908 198 A HA -0.266 4.052 4.320 -0.002 0.000 0.218 198 A C 1.615 179.274 177.584 0.125 0.000 1.181 198 A CA 1.999 54.090 52.037 0.090 0.000 0.627 198 A CB -0.605 18.488 19.000 0.156 0.000 0.818 198 A HN 0.141 nan 8.150 nan 0.000 0.445 199 D N -0.397 120.042 120.400 0.065 0.000 2.104 199 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 199 D C 1.985 178.357 176.300 0.120 0.000 0.994 199 D CA 1.427 55.472 54.000 0.075 0.000 0.830 199 D CB -0.293 40.571 40.800 0.108 0.000 0.959 199 D HN 0.284 nan 8.370 nan 0.000 0.452 200 M N -0.574 119.105 119.600 0.133 0.000 2.159 200 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 200 M C 2.099 178.455 176.300 0.094 0.000 1.063 200 M CA 0.883 56.231 55.300 0.081 0.000 1.110 200 M CB -1.277 31.362 32.600 0.066 0.000 1.374 200 M HN 0.370 nan 8.290 nan 0.000 0.411 201 W N 1.738 123.021 121.300 -0.028 0.000 2.317 201 W HA -0.235 4.424 4.660 -0.003 0.000 0.318 201 W C 2.108 178.629 176.519 0.002 0.000 1.227 201 W CA 2.193 59.515 57.345 -0.039 0.000 1.269 201 W CB -0.614 28.812 29.460 -0.057 0.000 1.155 201 W HN 0.248 nan 8.180 nan 0.000 0.484 202 S N 1.334 117.210 115.700 0.294 0.000 2.368 202 S HA -0.257 4.212 4.470 -0.002 0.000 0.226 202 S C 1.807 176.458 174.600 0.085 0.000 1.044 202 S CA 2.003 60.333 58.200 0.217 0.000 1.062 202 S CB -0.800 62.502 63.200 0.171 0.000 0.931 202 S HN 0.172 nan 8.310 nan 0.000 0.440 203 I N 1.994 122.596 120.570 0.053 0.000 2.145 203 I HA -0.214 3.954 4.170 -0.002 0.000 0.244 203 I C 2.738 178.886 176.117 0.052 0.000 1.075 203 I CA 1.886 63.222 61.300 0.061 0.000 1.332 203 I CB -2.247 35.784 38.000 0.052 0.000 1.033 203 I HN 0.403 nan 8.210 nan 0.000 0.410 204 G N 0.601 109.348 108.800 -0.089 0.000 2.442 204 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.219 204 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.219 204 G C 1.826 176.691 174.900 -0.059 0.000 1.141 204 G CA 1.072 46.077 45.100 -0.159 0.000 0.763 204 G HN 0.326 nan 8.290 nan 0.000 0.554 205 V N 1.586 121.451 119.914 -0.081 0.000 2.358 205 V HA -0.104 4.015 4.120 -0.002 0.000 0.246 205 V C 2.775 179.046 176.094 0.296 0.000 1.047 205 V CA 0.948 63.295 62.300 0.078 0.000 1.035 205 V CB -0.341 31.585 31.823 0.172 0.000 0.658 205 V HN 0.269 nan 8.190 nan 0.000 0.452 206 I N 0.668 121.405 120.570 0.278 0.000 2.226 206 I HA -0.197 3.971 4.170 -0.002 0.000 0.245 206 I C 2.554 178.924 176.117 0.422 0.000 1.100 206 I CA 1.943 63.449 61.300 0.343 0.000 1.374 206 I CB -1.786 36.348 38.000 0.223 0.000 1.057 206 I HN 0.340 nan 8.210 nan 0.000 0.413 207 T N 0.428 115.184 114.554 0.337 0.000 2.708 207 T HA -0.245 4.104 4.350 -0.002 0.000 0.266 207 T C 1.902 176.802 174.700 0.334 0.000 1.037 207 T CA 1.463 63.766 62.100 0.338 0.000 1.146 207 T CB -0.657 68.424 68.868 0.356 0.000 0.865 207 T HN 0.257 nan 8.240 nan 0.000 0.435 208 Y N 1.576 122.000 120.300 0.206 0.000 2.114 208 Y HA -0.167 4.381 4.550 -0.003 0.000 0.282 208 Y C 2.060 178.122 175.900 0.271 0.000 1.165 208 Y CA 1.203 59.444 58.100 0.235 0.000 1.148 208 Y CB -0.453 38.066 38.460 0.099 0.000 0.972 208 Y HN 0.177 nan 8.280 nan 0.000 0.504 209 I N -0.730 120.159 120.570 0.531 0.000 2.439 209 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 209 I C 2.359 178.781 176.117 0.508 0.000 1.139 209 I CA 0.925 62.523 61.300 0.498 0.000 1.438 209 I CB -0.308 38.033 38.000 0.568 0.000 1.085 209 I HN 0.260 nan 8.210 nan 0.000 0.427 210 L N 0.282 121.751 121.223 0.410 0.000 2.093 210 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 210 L C 2.298 179.120 176.870 -0.080 0.000 1.085 210 L CA 1.415 56.299 54.840 0.074 0.000 0.755 210 L CB -0.004 42.050 42.059 -0.008 0.000 0.904 210 L HN 0.210 nan 8.230 nan 0.000 0.435 211 L N -1.630 119.624 121.223 0.051 0.000 2.270 211 L HA -0.047 4.292 4.340 -0.002 0.000 0.210 211 L C 2.250 179.053 176.870 -0.111 0.000 1.104 211 L CA 1.044 55.877 54.840 -0.013 0.000 0.804 211 L CB -0.178 41.930 42.059 0.081 0.000 0.937 211 L HN 0.415 nan 8.230 nan 0.000 0.450 212 S N -2.375 113.258 115.700 -0.111 0.000 3.148 212 S HA 0.396 4.865 4.470 -0.002 0.000 0.246 212 S C 1.393 176.018 174.600 0.042 0.000 1.041 212 S CA 0.499 58.546 58.200 -0.254 0.000 0.813 212 S CB 1.328 64.043 63.200 -0.810 0.000 0.813 212 S HN 0.298 nan 8.310 nan 0.000 0.546 213 G N 1.512 110.397 108.800 0.142 0.000 2.481 213 G HA2 0.114 4.073 3.960 -0.002 0.000 0.200 213 G HA3 0.114 4.073 3.960 -0.002 0.000 0.200 213 G C 0.209 175.127 174.900 0.030 0.000 1.012 213 G CA -0.103 45.086 45.100 0.148 0.000 0.676 213 G HN 1.287 nan 8.290 nan 0.000 0.488 214 A N 0.695 123.441 122.820 -0.124 0.000 2.331 214 A HA 0.778 5.097 4.320 -0.002 0.000 0.283 214 A C 0.628 178.261 177.584 0.082 0.000 1.142 214 A CA 0.966 52.901 52.037 -0.171 0.000 0.812 214 A CB 0.983 19.615 19.000 -0.613 0.000 1.074 214 A HN 1.410 nan 8.150 nan 0.000 0.497 215 S N 2.204 117.920 115.700 0.026 0.000 2.565 215 S HA 0.407 4.875 4.470 -0.002 0.000 0.276 215 S C -1.167 173.300 174.600 -0.222 0.000 1.326 215 S CA -1.169 57.026 58.200 -0.009 0.000 1.045 215 S CB 0.576 63.743 63.200 -0.055 0.000 0.918 215 S HN 0.583 nan 8.310 nan 0.000 0.505 216 P HA 0.122 nan 4.420 nan 0.000 0.231 216 P C 0.198 176.896 177.300 -1.003 0.000 1.168 216 P CA 0.838 63.220 63.100 -1.197 0.000 0.779 216 P CB 0.025 30.551 31.700 -1.957 0.000 0.844 217 F N -1.649 118.160 119.950 -0.235 0.000 2.834 217 F HA 0.286 4.811 4.527 -0.003 0.000 0.332 217 F C 1.090 176.834 175.800 -0.093 0.000 1.056 217 F CA -0.525 57.401 58.000 -0.123 0.000 1.178 217 F CB -0.125 38.832 39.000 -0.071 0.000 1.037 217 F HN -0.255 nan 8.300 nan 0.000 0.580 218 L N 0.807 122.043 121.223 0.023 0.000 2.410 218 L HA 0.475 4.813 4.340 -0.002 0.000 0.273 218 L C 0.914 177.778 176.870 -0.009 0.000 1.144 218 L CA 0.263 55.097 54.840 -0.010 0.000 0.863 218 L CB 0.709 42.736 42.059 -0.054 0.000 1.140 218 L HN 0.247 nan 8.230 nan 0.000 0.463 219 G N 2.820 111.623 108.800 0.004 0.000 2.606 219 G HA2 0.107 4.066 3.960 -0.002 0.000 0.213 219 G HA3 0.107 4.066 3.960 -0.002 0.000 0.213 219 G C 0.245 175.147 174.900 0.003 0.000 2.020 219 G CA 0.549 45.653 45.100 0.007 0.000 0.814 219 G HN 0.654 nan 8.290 nan 0.000 0.685 220 D N -0.846 119.557 120.400 0.005 0.000 3.050 220 D HA 0.126 4.764 4.640 -0.002 0.000 0.281 220 D C 1.013 177.313 176.300 -0.001 0.000 1.246 220 D CA 1.038 55.040 54.000 0.003 0.000 1.073 220 D CB 0.339 41.143 40.800 0.007 0.000 1.382 220 D HN 0.435 nan 8.370 nan 0.000 0.433 221 T N -0.958 113.597 114.554 0.001 0.000 2.934 221 T HA 0.306 4.654 4.350 -0.002 0.000 0.283 221 T C 0.990 175.688 174.700 -0.004 0.000 1.005 221 T CA -0.606 61.493 62.100 -0.002 0.000 1.041 221 T CB 2.918 71.786 68.868 -0.001 0.000 1.042 221 T HN -0.147 nan 8.240 nan 0.000 0.505 222 K N 0.181 120.577 120.400 -0.007 0.000 2.074 222 K HA -0.228 4.091 4.320 -0.002 0.000 0.209 222 K C 2.259 178.854 176.600 -0.008 0.000 1.048 222 K CA 1.389 57.670 56.287 -0.010 0.000 0.926 222 K CB -0.199 32.295 32.500 -0.010 0.000 0.713 222 K HN 0.698 nan 8.250 nan 0.000 0.444 223 Q N 0.873 120.669 119.800 -0.007 0.000 2.077 223 Q HA -0.246 4.093 4.340 -0.002 0.000 0.206 223 Q C 1.800 177.800 176.000 -0.000 0.000 0.989 223 Q CA 2.060 57.859 55.803 -0.006 0.000 0.853 223 Q CB -0.061 28.674 28.738 -0.005 0.000 0.907 223 Q HN 0.477 nan 8.270 nan 0.000 0.418 224 E N -0.930 119.273 120.200 0.005 0.000 2.051 224 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 224 E C 2.038 178.653 176.600 0.025 0.000 0.991 224 E CA 1.672 58.081 56.400 0.015 0.000 0.799 224 E CB -0.057 29.653 29.700 0.016 0.000 0.748 224 E HN 0.369 nan 8.360 nan 0.000 0.449 225 T N 1.555 116.120 114.554 0.018 0.000 2.720 225 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 225 T C 1.939 176.651 174.700 0.020 0.000 1.037 225 T CA 0.977 63.095 62.100 0.029 0.000 1.144 225 T CB -0.198 68.671 68.868 0.002 0.000 0.864 225 T HN 0.072 nan 8.240 nan 0.000 0.444 226 L N 0.475 121.693 121.223 -0.008 0.000 2.109 226 L HA 0.015 4.353 4.340 -0.002 0.000 0.207 226 L C 2.957 179.810 176.870 -0.029 0.000 1.086 226 L CA 1.052 55.871 54.840 -0.036 0.000 0.760 226 L CB -0.534 41.504 42.059 -0.036 0.000 0.910 226 L HN 0.226 nan 8.230 nan 0.000 0.437 227 A N -0.069 122.749 122.820 -0.002 0.000 1.969 227 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 227 A C 2.000 179.608 177.584 0.040 0.000 1.169 227 A CA 1.618 53.660 52.037 0.009 0.000 0.635 227 A CB -0.475 18.534 19.000 0.015 0.000 0.810 227 A HN 0.395 nan 8.150 nan 0.000 0.445 228 N N 0.233 118.979 118.700 0.077 0.000 2.142 228 N HA -0.061 4.677 4.740 -0.002 0.000 0.186 228 N C 1.526 177.169 175.510 0.221 0.000 1.023 228 N CA 1.399 54.554 53.050 0.176 0.000 0.852 228 N CB -0.401 38.227 38.487 0.235 0.000 0.998 228 N HN 0.564 nan 8.380 nan 0.000 0.424 229 I N 0.252 120.841 120.570 0.031 0.000 2.252 229 I HA -0.195 3.973 4.170 -0.002 0.000 0.245 229 I C 1.675 177.681 176.117 -0.184 0.000 1.102 229 I CA 1.049 62.194 61.300 -0.258 0.000 1.385 229 I CB -0.390 37.383 38.000 -0.379 0.000 1.064 229 I HN 0.109 nan 8.210 nan 0.000 0.414 230 T N 0.641 115.126 114.554 -0.113 0.000 2.857 230 T HA -0.032 4.316 4.350 -0.002 0.000 0.266 230 T C 1.915 176.607 174.700 -0.013 0.000 1.048 230 T CA 1.233 63.279 62.100 -0.091 0.000 1.139 230 T CB -0.182 68.643 68.868 -0.072 0.000 0.874 230 T HN 0.434 nan 8.240 nan 0.000 0.455 231 A N 0.972 123.815 122.820 0.039 0.000 2.167 231 A HA 0.345 4.664 4.320 -0.002 0.000 0.214 231 A C 1.049 178.724 177.584 0.152 0.000 1.151 231 A CA 0.017 52.102 52.037 0.081 0.000 0.735 231 A CB -0.441 18.609 19.000 0.083 0.000 0.802 231 A HN 0.420 nan 8.150 nan 0.000 0.467 232 V N 0.334 120.382 119.914 0.222 0.000 5.981 232 V HA -0.190 3.929 4.120 -0.002 0.000 0.233 232 V C -0.057 176.308 176.094 0.451 0.000 0.653 232 V CA 0.911 63.459 62.300 0.413 0.000 0.677 232 V CB -2.801 29.224 31.823 0.336 0.000 0.632 232 V HN 0.469 nan 8.190 nan 0.000 0.464 233 S N 3.826 119.805 115.700 0.466 0.000 2.640 233 S HA 0.806 5.274 4.470 -0.002 0.000 0.320 233 S C -0.641 174.017 174.600 0.096 0.000 1.097 233 S CA -0.600 57.745 58.200 0.242 0.000 1.092 233 S CB 1.413 64.698 63.200 0.141 0.000 0.988 233 S HN 1.070 nan 8.310 nan 0.000 0.470 234 Y N -0.631 119.505 120.300 -0.273 0.000 2.362 234 Y HA 0.720 5.269 4.550 -0.002 0.000 0.326 234 Y C -1.639 174.037 175.900 -0.374 0.000 1.083 234 Y CA -1.672 56.103 58.100 -0.542 0.000 1.073 234 Y CB 0.434 38.324 38.460 -0.951 0.000 1.211 234 Y HN 0.265 nan 8.280 nan 0.000 0.433 235 D N 4.047 124.260 120.400 -0.313 0.000 2.256 235 D HA 0.339 4.977 4.640 -0.002 0.000 0.240 235 D C -1.200 174.984 176.300 -0.193 0.000 1.062 235 D CA -0.225 53.644 54.000 -0.218 0.000 0.832 235 D CB 0.959 41.730 40.800 -0.049 0.000 1.135 235 D HN 0.466 nan 8.370 nan 0.000 0.484 236 F N 1.741 121.604 119.950 -0.145 0.000 2.566 236 F HA 0.160 4.685 4.527 -0.003 0.000 0.349 236 F C 0.743 176.587 175.800 0.074 0.000 1.245 236 F CA -0.460 57.381 58.000 -0.266 0.000 1.169 236 F CB -0.099 38.611 39.000 -0.484 0.000 1.470 236 F HN 0.106 nan 8.300 nan 0.000 0.634 237 D N 2.228 122.911 120.400 0.472 0.000 2.389 237 D HA 0.023 4.662 4.640 -0.002 0.000 0.247 237 D C 1.267 177.803 176.300 0.393 0.000 1.128 237 D CA 0.118 54.367 54.000 0.414 0.000 0.884 237 D CB 0.832 41.934 40.800 0.504 0.000 1.194 237 D HN 0.386 nan 8.370 nan 0.000 0.441 238 E N 1.711 122.027 120.200 0.192 0.000 2.338 238 E HA -0.177 4.171 4.350 -0.002 0.000 0.197 238 E C 1.294 177.899 176.600 0.008 0.000 1.007 238 E CA 0.449 56.918 56.400 0.116 0.000 0.849 238 E CB 0.197 29.931 29.700 0.056 0.000 0.774 238 E HN 0.628 nan 8.360 nan 0.000 0.506 239 E N -0.669 119.459 120.200 -0.120 0.000 2.150 239 E HA -0.122 4.226 4.350 -0.002 0.000 0.193 239 E C 1.022 177.276 176.600 -0.578 0.000 0.985 239 E CA 0.752 56.892 56.400 -0.434 0.000 0.814 239 E CB 0.120 29.385 29.700 -0.726 0.000 0.752 239 E HN 0.211 nan 8.360 nan 0.000 0.466 240 F N -2.030 117.919 119.950 -0.001 0.000 2.680 240 F HA 0.199 4.725 4.527 -0.003 0.000 0.290 240 F C 0.842 176.419 175.800 -0.372 0.000 1.114 240 F CA -0.190 57.682 58.000 -0.213 0.000 1.333 240 F CB 0.508 39.302 39.000 -0.343 0.000 1.091 240 F HN -0.101 nan 8.300 nan 0.000 0.606 241 F N 0.134 120.187 119.950 0.172 0.000 2.850 241 F HA 0.177 4.702 4.527 -0.003 0.000 0.306 241 F C 1.946 177.775 175.800 0.047 0.000 1.162 241 F CA -0.361 57.702 58.000 0.105 0.000 1.327 241 F CB -0.236 38.856 39.000 0.154 0.000 0.953 241 F HN -0.096 nan 8.300 nan 0.000 0.507 242 S N 0.164 115.940 115.700 0.127 0.000 2.382 242 S HA -0.208 4.260 4.470 -0.002 0.000 0.228 242 S C 1.233 175.869 174.600 0.059 0.000 1.027 242 S CA 1.062 59.305 58.200 0.071 0.000 0.991 242 S CB -0.356 62.856 63.200 0.019 0.000 0.823 242 S HN 0.613 nan 8.310 nan 0.000 0.469 243 Q N 0.815 120.648 119.800 0.055 0.000 2.324 243 Q HA 0.392 4.731 4.340 -0.002 0.000 0.373 243 Q C -1.042 174.995 176.000 0.062 0.000 0.909 243 Q CA -0.435 55.395 55.803 0.044 0.000 1.135 243 Q CB 0.365 29.117 28.738 0.024 0.000 1.313 243 Q HN 0.218 nan 8.270 nan 0.000 0.417 244 T N 1.200 115.810 114.554 0.093 0.000 2.856 244 T HA 0.386 4.734 4.350 -0.002 0.000 0.283 244 T C 0.099 174.834 174.700 0.058 0.000 1.008 244 T CA -0.490 61.675 62.100 0.109 0.000 0.997 244 T CB 1.786 70.782 68.868 0.213 0.000 0.992 244 T HN 0.456 nan 8.240 nan 0.000 0.454 245 S N 1.749 117.483 115.700 0.057 0.000 2.600 245 S HA 0.149 4.618 4.470 -0.002 0.000 0.265 245 S C 0.937 175.505 174.600 -0.054 0.000 1.325 245 S CA -0.504 57.717 58.200 0.034 0.000 1.002 245 S CB 0.600 63.873 63.200 0.122 0.000 0.921 245 S HN 0.618 nan 8.310 nan 0.000 0.554 246 E N 0.724 120.896 120.200 -0.046 0.000 2.427 246 E HA 0.071 4.420 4.350 -0.002 0.000 0.196 246 E C 1.536 178.095 176.600 -0.068 0.000 1.028 246 E CA 0.431 56.776 56.400 -0.092 0.000 0.864 246 E CB -0.304 29.360 29.700 -0.060 0.000 0.813 246 E HN 0.665 nan 8.360 nan 0.000 0.514 247 L N -0.163 121.059 121.223 -0.002 0.000 2.307 247 L HA 0.094 4.432 4.340 -0.002 0.000 0.211 247 L C 2.308 179.103 176.870 -0.124 0.000 1.099 247 L CA 0.514 55.401 54.840 0.078 0.000 0.816 247 L CB -0.168 42.035 42.059 0.239 0.000 0.952 247 L HN 0.012 nan 8.230 nan 0.000 0.455 248 A N 0.472 123.013 122.820 -0.465 0.000 1.872 248 A HA -0.173 4.145 4.320 -0.002 0.000 0.214 248 A C 2.257 179.542 177.584 -0.499 0.000 1.187 248 A CA 1.334 52.730 52.037 -1.069 0.000 0.614 248 A CB -0.212 18.306 19.000 -0.803 0.000 0.826 248 A HN 0.242 nan 8.150 nan 0.000 0.442 249 K N -0.508 119.674 120.400 -0.364 0.000 2.097 249 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 249 K C 1.716 178.179 176.600 -0.228 0.000 1.049 249 K CA 1.656 57.669 56.287 -0.457 0.000 0.933 249 K CB -0.213 31.795 32.500 -0.820 0.000 0.717 249 K HN 0.585 nan 8.250 nan 0.000 0.442 250 D N -0.008 120.320 120.400 -0.121 0.000 2.183 250 D HA -0.137 4.501 4.640 -0.002 0.000 0.203 250 D C 1.596 177.941 176.300 0.075 0.000 0.969 250 D CA 0.561 54.579 54.000 0.031 0.000 0.842 250 D CB 0.031 40.905 40.800 0.124 0.000 0.957 250 D HN 0.165 nan 8.370 nan 0.000 0.484 251 F N 0.464 120.302 119.950 -0.187 0.000 2.102 251 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 251 F C 1.909 177.558 175.800 -0.251 0.000 1.105 251 F CA 1.282 58.999 58.000 -0.470 0.000 1.239 251 F CB -0.085 38.634 39.000 -0.469 0.000 0.991 251 F HN -0.042 nan 8.300 nan 0.000 0.474 252 I N 0.256 120.724 120.570 -0.169 0.000 2.226 252 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 252 I C 2.628 178.710 176.117 -0.058 0.000 1.100 252 I CA 1.397 62.624 61.300 -0.122 0.000 1.374 252 I CB -0.511 37.584 38.000 0.157 0.000 1.057 252 I HN 0.093 nan 8.210 nan 0.000 0.413 253 R N 1.336 121.900 120.500 0.108 0.000 2.105 253 R HA -0.185 4.153 4.340 -0.002 0.000 0.239 253 R C 1.969 178.313 176.300 0.073 0.000 1.135 253 R CA 1.540 57.766 56.100 0.211 0.000 0.967 253 R CB 0.009 30.426 30.300 0.196 0.000 0.861 253 R HN 0.278 nan 8.270 nan 0.000 0.442 254 K N -0.216 120.166 120.400 -0.030 0.000 2.400 254 K HA 0.049 4.367 4.320 -0.002 0.000 0.194 254 K C 1.733 178.266 176.600 -0.111 0.000 1.033 254 K CA 0.273 56.538 56.287 -0.036 0.000 1.021 254 K CB 0.300 32.802 32.500 0.003 0.000 0.808 254 K HN 0.218 nan 8.250 nan 0.000 0.505 255 L N 0.427 121.509 121.223 -0.234 0.000 2.202 255 L HA 0.037 4.376 4.340 -0.002 0.000 0.205 255 L C 0.730 177.489 176.870 -0.186 0.000 1.083 255 L CA 0.522 55.212 54.840 -0.250 0.000 0.790 255 L CB 0.197 42.007 42.059 -0.415 0.000 0.942 255 L HN 0.086 nan 8.230 nan 0.000 0.452 256 L N 1.396 122.448 121.223 -0.286 0.000 2.512 256 L HA 0.258 4.597 4.340 -0.002 0.000 0.247 256 L C -0.826 176.045 176.870 0.002 0.000 1.204 256 L CA -0.396 54.176 54.840 -0.447 0.000 1.153 256 L CB 0.220 41.730 42.059 -0.915 0.000 1.415 256 L HN -0.118 nan 8.230 nan 0.000 0.406 257 V N 1.014 121.056 119.914 0.213 0.000 2.581 257 V HA 0.187 4.306 4.120 -0.002 0.000 0.303 257 V C 1.153 177.397 176.094 0.250 0.000 1.041 257 V CA -0.787 61.641 62.300 0.212 0.000 0.907 257 V CB 2.355 34.257 31.823 0.131 0.000 0.994 257 V HN 0.521 nan 8.190 nan 0.000 0.442 258 K N 2.250 122.756 120.400 0.176 0.000 2.032 258 K HA -0.096 4.222 4.320 -0.002 0.000 0.209 258 K C 0.895 177.511 176.600 0.026 0.000 1.048 258 K CA 1.418 57.754 56.287 0.083 0.000 0.927 258 K CB 0.152 32.695 32.500 0.071 0.000 0.712 258 K HN 0.814 nan 8.250 nan 0.000 0.441 259 E N -0.931 119.296 120.200 0.046 0.000 2.435 259 E HA -0.048 4.301 4.350 -0.002 0.000 0.254 259 E C 1.084 177.700 176.600 0.027 0.000 1.289 259 E CA 0.627 57.042 56.400 0.025 0.000 0.983 259 E CB 0.779 30.499 29.700 0.034 0.000 1.010 259 E HN 0.419 nan 8.360 nan 0.000 0.509 260 T N -2.551 112.013 114.554 0.018 0.000 2.999 260 T HA 0.114 4.463 4.350 -0.002 0.000 0.247 260 T C 1.617 176.338 174.700 0.034 0.000 1.012 260 T CA -0.226 61.888 62.100 0.023 0.000 1.048 260 T CB 0.119 68.991 68.868 0.006 0.000 1.020 260 T HN 0.210 nan 8.240 nan 0.000 0.478 261 R N 1.327 121.845 120.500 0.030 0.000 2.066 261 R HA 0.145 4.484 4.340 -0.002 0.000 0.232 261 R C 2.493 178.817 176.300 0.040 0.000 1.131 261 R CA 1.257 57.377 56.100 0.032 0.000 0.955 261 R CB -0.191 30.125 30.300 0.027 0.000 0.851 261 R HN 0.293 nan 8.270 nan 0.000 0.432 262 K N 0.840 121.267 120.400 0.044 0.000 2.432 262 K HA -0.013 4.306 4.320 -0.002 0.000 0.196 262 K C 0.618 177.251 176.600 0.056 0.000 1.038 262 K CA 0.008 56.325 56.287 0.051 0.000 0.986 262 K CB 0.234 32.766 32.500 0.053 0.000 0.782 262 K HN -0.053 nan 8.250 nan 0.000 0.485 263 R N 1.475 122.011 120.500 0.061 0.000 2.491 263 R HA 0.050 4.388 4.340 -0.002 0.000 0.283 263 R C -0.615 175.715 176.300 0.049 0.000 1.072 263 R CA -0.528 55.610 56.100 0.063 0.000 1.048 263 R CB 0.408 30.763 30.300 0.090 0.000 0.983 263 R HN -0.056 nan 8.270 nan 0.000 0.450 264 L N 3.371 124.610 121.223 0.027 0.000 2.514 264 L HA 0.001 4.340 4.340 -0.002 0.000 0.280 264 L C 0.864 177.756 176.870 0.037 0.000 1.223 264 L CA 0.865 55.721 54.840 0.026 0.000 0.864 264 L CB 0.796 42.846 42.059 -0.014 0.000 1.118 264 L HN 0.777 nan 8.230 nan 0.000 0.494 265 T N -0.077 114.508 114.554 0.051 0.000 2.816 265 T HA 0.237 4.585 4.350 -0.002 0.000 0.282 265 T C 1.246 175.965 174.700 0.031 0.000 0.993 265 T CA -0.578 61.556 62.100 0.057 0.000 0.994 265 T CB 0.666 69.574 68.868 0.066 0.000 1.025 265 T HN 0.445 nan 8.240 nan 0.000 0.529 266 I N 0.784 121.346 120.570 -0.013 0.000 2.286 266 I HA -0.087 4.081 4.170 -0.002 0.000 0.248 266 I C 2.447 178.568 176.117 0.006 0.000 1.115 266 I CA 1.554 62.810 61.300 -0.074 0.000 1.392 266 I CB -0.639 37.185 38.000 -0.293 0.000 1.065 266 I HN 0.692 nan 8.210 nan 0.000 0.418 267 Q N 0.499 120.316 119.800 0.028 0.000 2.084 267 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 267 Q C 2.160 178.208 176.000 0.080 0.000 0.978 267 Q CA 2.017 57.851 55.803 0.051 0.000 0.844 267 Q CB -0.269 28.498 28.738 0.050 0.000 0.898 267 Q HN 0.575 nan 8.270 nan 0.000 0.426 268 E N -0.258 119.995 120.200 0.088 0.000 2.204 268 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 268 E C 1.781 178.498 176.600 0.195 0.000 0.990 268 E CA 0.803 57.277 56.400 0.124 0.000 0.821 268 E CB -0.110 29.654 29.700 0.107 0.000 0.750 268 E HN 0.391 nan 8.360 nan 0.000 0.477 269 A N 0.754 123.682 122.820 0.180 0.000 1.929 269 A HA -0.093 4.225 4.320 -0.002 0.000 0.216 269 A C 2.093 179.881 177.584 0.340 0.000 1.176 269 A CA 0.812 53.032 52.037 0.305 0.000 0.628 269 A CB -0.331 18.804 19.000 0.225 0.000 0.816 269 A HN 0.119 nan 8.150 nan 0.000 0.444 270 L N -1.474 119.866 121.223 0.196 0.000 2.131 270 L HA 0.016 4.355 4.340 -0.002 0.000 0.206 270 L C 2.246 179.195 176.870 0.132 0.000 1.087 270 L CA 0.799 55.721 54.840 0.135 0.000 0.767 270 L CB -0.201 41.908 42.059 0.083 0.000 0.917 270 L HN 0.213 nan 8.230 nan 0.000 0.441 271 R N -0.884 119.702 120.500 0.144 0.000 2.547 271 R HA 0.037 4.376 4.340 -0.002 0.000 0.258 271 R C 0.070 176.467 176.300 0.161 0.000 1.115 271 R CA -0.126 56.044 56.100 0.118 0.000 1.152 271 R CB -0.289 30.064 30.300 0.088 0.000 1.221 271 R HN 0.227 nan 8.270 nan 0.000 0.539 272 H N 0.061 119.217 119.070 0.142 0.000 2.473 272 H HA 0.146 4.700 4.556 -0.003 0.000 0.327 272 H C -1.881 173.530 175.328 0.137 0.000 1.105 272 H CA -2.261 53.902 56.048 0.192 0.000 1.280 272 H CB 2.107 32.096 29.762 0.379 0.000 1.450 272 H HN -0.145 nan 8.280 nan 0.000 0.492 273 P HA -0.220 nan 4.420 nan 0.000 0.217 273 P C 1.369 178.744 177.300 0.126 0.000 1.162 273 P CA 1.486 64.563 63.100 -0.038 0.000 0.901 273 P CB -0.179 31.449 31.700 -0.121 0.000 0.793 274 W N -0.227 121.151 121.300 0.130 0.000 2.350 274 W HA -0.162 4.497 4.660 -0.002 0.000 0.289 274 W C 1.832 178.278 176.519 -0.122 0.000 1.215 274 W CA 1.332 58.689 57.345 0.019 0.000 1.236 274 W CB -0.484 28.987 29.460 0.017 0.000 1.130 274 W HN -0.176 nan 8.180 nan 0.000 0.541 275 I N -1.051 119.476 120.570 -0.072 0.000 2.364 275 I HA -0.018 4.150 4.170 -0.002 0.000 0.241 275 I C 0.551 176.574 176.117 -0.157 0.000 1.082 275 I CA 1.250 62.413 61.300 -0.230 0.000 1.401 275 I CB -1.525 36.414 38.000 -0.102 0.000 1.126 275 I HN -0.307 nan 8.210 nan 0.000 0.429 276 T N 3.648 118.173 114.554 -0.048 0.000 2.934 276 T HA 0.415 4.764 4.350 -0.002 0.000 0.328 276 T C -2.428 172.253 174.700 -0.031 0.000 1.068 276 T CA -1.092 60.980 62.100 -0.047 0.000 1.018 276 T CB 1.982 70.841 68.868 -0.015 0.000 1.009 276 T HN -0.064 nan 8.240 nan 0.000 0.471 277 P HA 0.364 nan 4.420 nan 0.000 0.277 277 P C 0.505 177.787 177.300 -0.030 0.000 1.271 277 P CA -0.577 62.501 63.100 -0.037 0.000 0.795 277 P CB 0.915 32.587 31.700 -0.047 0.000 1.101 278 V N -1.610 118.290 119.914 -0.024 0.000 3.048 278 V HA 0.116 4.234 4.120 -0.002 0.000 0.241 278 V C 0.645 176.727 176.094 -0.020 0.000 1.129 278 V CA 1.251 63.539 62.300 -0.020 0.000 1.128 278 V CB -0.667 31.146 31.823 -0.016 0.000 0.849 278 V HN 0.623 nan 8.190 nan 0.000 0.475 279 D N -1.909 118.479 120.400 -0.019 0.000 2.614 279 D HA 0.187 4.826 4.640 -0.002 0.000 0.264 279 D C 0.196 176.485 176.300 -0.019 0.000 1.092 279 D CA -0.700 53.290 54.000 -0.017 0.000 1.071 279 D CB 0.690 41.482 40.800 -0.013 0.000 1.443 279 D HN -0.195 nan 8.370 nan 0.000 0.528 280 N N -0.475 118.215 118.700 -0.017 0.000 2.331 280 N HA -0.140 4.599 4.740 -0.002 0.000 0.180 280 N C 1.439 176.941 175.510 -0.012 0.000 1.019 280 N CA 0.608 53.648 53.050 -0.018 0.000 0.881 280 N CB -0.024 38.453 38.487 -0.016 0.000 0.972 280 N HN 0.444 nan 8.380 nan 0.000 0.435 281 Q N 1.342 121.137 119.800 -0.009 0.000 2.124 281 Q HA -0.123 4.215 4.340 -0.002 0.000 0.202 281 Q C 1.522 177.523 176.000 0.002 0.000 0.977 281 Q CA 1.434 57.235 55.803 -0.003 0.000 0.850 281 Q CB 0.119 28.855 28.738 -0.003 0.000 0.901 281 Q HN 0.537 nan 8.270 nan 0.000 0.429 282 Q N -0.989 118.812 119.800 0.001 0.000 2.096 282 Q HA 0.036 4.374 4.340 -0.002 0.000 0.197 282 Q C 1.927 177.931 176.000 0.006 0.000 0.964 282 Q CA 1.019 56.830 55.803 0.012 0.000 0.838 282 Q CB -0.034 28.709 28.738 0.009 0.000 0.906 282 Q HN 0.359 nan 8.270 nan 0.000 0.444 283 A N 0.704 123.515 122.820 -0.015 0.000 2.121 283 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 283 A C 1.914 179.483 177.584 -0.025 0.000 1.154 283 A CA 0.861 52.878 52.037 -0.033 0.000 0.679 283 A CB -0.394 18.579 19.000 -0.044 0.000 0.795 283 A HN 0.375 nan 8.150 nan 0.000 0.458 284 M N -0.605 118.988 119.600 -0.012 0.000 2.193 284 M HA -0.064 4.414 4.480 -0.002 0.000 0.265 284 M C 1.768 178.070 176.300 0.004 0.000 1.071 284 M CA 1.442 56.738 55.300 -0.008 0.000 1.140 284 M CB -0.044 32.553 32.600 -0.005 0.000 1.369 284 M HN 0.209 nan 8.290 nan 0.000 0.423 285 V N 0.493 120.417 119.914 0.018 0.000 2.307 285 V HA -0.259 3.859 4.120 -0.002 0.000 0.245 285 V C 2.392 178.519 176.094 0.055 0.000 1.045 285 V CA 2.193 64.515 62.300 0.037 0.000 1.024 285 V CB -1.039 30.815 31.823 0.051 0.000 0.651 285 V HN 0.550 nan 8.190 nan 0.000 0.449 286 R N 0.103 120.634 120.500 0.052 0.000 2.105 286 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 286 R C 2.463 178.760 176.300 -0.005 0.000 1.135 286 R CA 1.900 58.023 56.100 0.038 0.000 0.967 286 R CB -0.221 30.044 30.300 -0.058 0.000 0.861 286 R HN 0.415 nan 8.270 nan 0.000 0.442 287 R N 0.305 120.794 120.500 -0.019 0.000 2.075 287 R HA -0.040 4.298 4.340 -0.002 0.000 0.226 287 R C 1.157 177.453 176.300 -0.007 0.000 1.114 287 R CA 1.520 57.603 56.100 -0.028 0.000 0.972 287 R CB 0.154 30.434 30.300 -0.033 0.000 0.869 287 R HN 0.304 nan 8.270 nan 0.000 0.437 288 E N -0.054 120.149 120.200 0.006 0.000 2.445 288 E HA 0.069 4.418 4.350 -0.002 0.000 0.189 288 E C -0.453 176.160 176.600 0.023 0.000 1.069 288 E CA -0.175 56.231 56.400 0.010 0.000 0.871 288 E CB 0.730 30.435 29.700 0.008 0.000 0.991 288 E HN 0.075 nan 8.360 nan 0.000 0.481 289 S N 0.286 116.009 115.700 0.039 0.000 2.651 289 S HA 0.466 4.934 4.470 -0.002 0.000 0.291 289 S C -0.215 174.414 174.600 0.048 0.000 1.141 289 S CA -0.843 57.391 58.200 0.058 0.000 1.027 289 S CB 1.715 64.979 63.200 0.106 0.000 1.043 289 S HN 0.088 nan 8.310 nan 0.000 0.530 290 V N -0.225 119.715 119.914 0.043 0.000 3.126 290 V HA 0.770 4.889 4.120 -0.002 0.000 0.314 290 V C -0.683 175.423 176.094 0.020 0.000 1.138 290 V CA -0.917 61.396 62.300 0.022 0.000 1.034 290 V CB 1.475 33.299 31.823 0.002 0.000 1.075 290 V HN 0.505 nan 8.190 nan 0.000 0.442 291 V N 1.650 121.553 119.914 -0.018 0.000 2.439 291 V HA 0.322 4.441 4.120 -0.002 0.000 0.282 291 V C 0.686 176.739 176.094 -0.068 0.000 1.039 291 V CA -0.400 61.864 62.300 -0.060 0.000 0.913 291 V CB 1.214 32.952 31.823 -0.141 0.000 0.983 291 V HN 0.994 nan 8.190 nan 0.000 0.460 292 N N 4.822 123.487 118.700 -0.058 0.000 2.543 292 N HA 0.015 4.753 4.740 -0.002 0.000 0.289 292 N C 0.853 176.380 175.510 0.029 0.000 1.223 292 N CA -0.405 52.633 53.050 -0.020 0.000 1.080 292 N CB 0.359 38.831 38.487 -0.025 0.000 1.450 292 N HN 0.574 nan 8.380 nan 0.000 0.501 293 L N 2.061 123.292 121.223 0.012 0.000 2.291 293 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 293 L C 2.057 178.994 176.870 0.112 0.000 1.120 293 L CA 1.194 56.068 54.840 0.056 0.000 0.799 293 L CB -0.611 41.446 42.059 -0.003 0.000 0.925 293 L HN 0.590 nan 8.230 nan 0.000 0.446 294 E N -0.020 120.226 120.200 0.076 0.000 2.023 294 E HA -0.281 4.067 4.350 -0.002 0.000 0.196 294 E C 1.809 178.476 176.600 0.113 0.000 1.003 294 E CA 1.725 58.171 56.400 0.076 0.000 0.809 294 E CB 0.034 29.762 29.700 0.047 0.000 0.755 294 E HN 0.428 nan 8.360 nan 0.000 0.449 295 N N 0.096 118.881 118.700 0.141 0.000 2.171 295 N HA -0.156 4.582 4.740 -0.002 0.000 0.184 295 N C 1.614 177.229 175.510 0.174 0.000 1.021 295 N CA 0.793 53.952 53.050 0.182 0.000 0.854 295 N CB -0.278 38.381 38.487 0.286 0.000 0.994 295 N HN 0.063 nan 8.380 nan 0.000 0.426 296 F N 1.077 121.053 119.950 0.045 0.000 2.202 296 F HA -0.043 4.482 4.527 -0.002 0.000 0.301 296 F C 2.467 178.325 175.800 0.097 0.000 1.082 296 F CA 1.222 59.249 58.000 0.046 0.000 1.313 296 F CB -0.084 38.899 39.000 -0.029 0.000 1.024 296 F HN 0.010 nan 8.300 nan 0.000 0.495 297 R N 0.273 120.896 120.500 0.204 0.000 2.075 297 R HA -0.118 4.221 4.340 -0.002 0.000 0.226 297 R C 2.405 178.760 176.300 0.091 0.000 1.114 297 R CA 1.360 57.549 56.100 0.148 0.000 0.972 297 R CB -0.263 30.122 30.300 0.141 0.000 0.869 297 R HN 0.191 nan 8.270 nan 0.000 0.437 298 K N -0.216 120.232 120.400 0.080 0.000 2.097 298 K HA -0.145 4.173 4.320 -0.002 0.000 0.206 298 K C 2.019 178.638 176.600 0.033 0.000 1.049 298 K CA 1.270 57.591 56.287 0.058 0.000 0.933 298 K CB 0.228 32.771 32.500 0.071 0.000 0.717 298 K HN 0.139 nan 8.250 nan 0.000 0.442 299 Q N -0.793 119.019 119.800 0.021 0.000 2.062 299 Q HA -0.145 4.194 4.340 -0.002 0.000 0.196 299 Q C 1.865 177.849 176.000 -0.027 0.000 0.967 299 Q CA 1.194 56.992 55.803 -0.007 0.000 0.832 299 Q CB -0.342 28.386 28.738 -0.017 0.000 0.899 299 Q HN 0.423 nan 8.270 nan 0.000 0.442 300 Y N 1.127 121.305 120.300 -0.203 0.000 2.352 300 Y HA -0.127 4.422 4.550 -0.002 0.000 0.292 300 Y C 2.059 177.907 175.900 -0.085 0.000 1.136 300 Y CA 0.525 58.509 58.100 -0.194 0.000 1.227 300 Y CB 0.035 38.274 38.460 -0.368 0.000 0.991 300 Y HN -0.176 nan 8.280 nan 0.000 0.545 301 V N 0.646 120.512 119.914 -0.080 0.000 2.407 301 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 301 V C 2.110 178.114 176.094 -0.149 0.000 1.055 301 V CA 2.184 64.420 62.300 -0.106 0.000 1.049 301 V CB -0.419 31.399 31.823 -0.008 0.000 0.662 301 V HN 0.344 nan 8.190 nan 0.000 0.455 302 R N -0.317 120.115 120.500 -0.114 0.000 2.339 302 R HA 0.045 4.384 4.340 -0.002 0.000 0.199 302 R C 1.317 177.545 176.300 -0.119 0.000 1.018 302 R CA 0.328 56.374 56.100 -0.090 0.000 1.036 302 R CB -0.127 30.143 30.300 -0.050 0.000 0.899 302 R HN 0.434 nan 8.270 nan 0.000 0.473 303 R N 0.679 121.056 120.500 -0.205 0.000 3.351 303 R HA 0.214 4.552 4.340 -0.002 0.000 0.296 303 R C 0.302 176.471 176.300 -0.218 0.000 1.427 303 R CA -0.038 55.941 56.100 -0.202 0.000 1.257 303 R CB 0.442 30.602 30.300 -0.234 0.000 1.378 303 R HN 0.081 nan 8.270 nan 0.000 0.610 304 R N 0.000 120.403 120.500 -0.162 0.000 2.786 304 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 304 R CA 0.000 56.028 56.100 -0.120 0.000 0.921 304 R CB 0.000 30.213 30.300 -0.145 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535