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 3hf9_1_I DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALLV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.622 176.600 0.037 0.000 1.382 10 E CA 0.000 56.422 56.400 0.036 0.000 0.976 10 E CB 0.000 29.727 29.700 0.045 0.000 0.812 11 Q N 1.045 120.861 119.800 0.026 0.000 2.124 11 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 11 Q C 1.726 177.738 176.000 0.021 0.000 0.977 11 Q CA 1.639 57.456 55.803 0.023 0.000 0.850 11 Q CB 0.124 28.872 28.738 0.015 0.000 0.901 11 Q HN 0.600 nan 8.270 nan 0.000 0.429 12 A N 0.283 123.110 122.820 0.012 0.000 1.902 12 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 12 A C 2.120 179.704 177.584 -0.000 0.000 1.181 12 A CA 1.685 53.721 52.037 -0.003 0.000 0.623 12 A CB -0.440 18.552 19.000 -0.013 0.000 0.818 12 A HN 0.322 nan 8.150 nan 0.000 0.443 13 M N -0.471 119.148 119.600 0.031 0.000 2.117 13 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 13 M C 2.152 178.531 176.300 0.132 0.000 1.065 13 M CA 1.461 56.813 55.300 0.086 0.000 1.114 13 M CB -0.270 32.410 32.600 0.134 0.000 1.361 13 M HN 0.374 nan 8.290 nan 0.000 0.408 14 R N -0.682 119.875 120.500 0.095 0.000 2.081 14 R HA -0.189 4.150 4.340 -0.000 0.000 0.235 14 R C 2.223 178.566 176.300 0.072 0.000 1.131 14 R CA 1.769 57.925 56.100 0.094 0.000 0.960 14 R CB -0.611 29.727 30.300 0.063 0.000 0.856 14 R HN 0.587 nan 8.270 nan 0.000 0.436 15 E N 1.199 121.422 120.200 0.038 0.000 2.077 15 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 15 E C 1.960 178.559 176.600 -0.001 0.000 0.989 15 E CA 1.095 57.502 56.400 0.011 0.000 0.800 15 E CB 0.097 29.794 29.700 -0.005 0.000 0.746 15 E HN 0.257 nan 8.360 nan 0.000 0.452 16 R N 0.160 120.651 120.500 -0.016 0.000 2.096 16 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 16 R C 2.706 179.042 176.300 0.060 0.000 1.127 16 R CA 1.311 57.364 56.100 -0.078 0.000 0.968 16 R CB -0.387 29.717 30.300 -0.327 0.000 0.861 16 R HN 0.087 nan 8.270 nan 0.000 0.440 17 S N 0.426 116.253 115.700 0.211 0.000 2.382 17 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 17 S C 1.759 176.337 174.600 -0.037 0.000 1.027 17 S CA 1.144 59.484 58.200 0.233 0.000 0.991 17 S CB 0.005 63.393 63.200 0.313 0.000 0.823 17 S HN 0.225 nan 8.310 nan 0.000 0.469 18 E N 0.869 121.067 120.200 -0.002 0.000 2.028 18 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 18 E C 2.140 178.695 176.600 -0.075 0.000 0.988 18 E CA 0.886 57.266 56.400 -0.034 0.000 0.799 18 E CB -0.801 28.896 29.700 -0.003 0.000 0.755 18 E HN 0.462 nan 8.360 nan 0.000 0.447 19 L N 1.185 122.372 121.223 -0.060 0.000 2.021 19 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 19 L C 2.222 179.034 176.870 -0.097 0.000 1.074 19 L CA 2.493 57.297 54.840 -0.060 0.000 0.760 19 L CB -0.757 41.275 42.059 -0.046 0.000 0.889 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 A N -0.648 122.069 122.820 -0.172 0.000 1.845 20 A HA -0.264 4.056 4.320 -0.000 0.000 0.215 20 A C 2.540 179.927 177.584 -0.329 0.000 1.195 20 A CA 1.916 53.781 52.037 -0.287 0.000 0.616 20 A CB -0.809 17.862 19.000 -0.548 0.000 0.832 20 A HN 0.492 nan 8.150 nan 0.000 0.443 21 R N -0.217 120.012 120.500 -0.451 0.000 2.127 21 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 21 R C 2.082 178.344 176.300 -0.063 0.000 1.134 21 R CA 1.817 57.800 56.100 -0.195 0.000 0.975 21 R CB -0.191 30.062 30.300 -0.078 0.000 0.865 21 R HN 0.580 nan 8.270 nan 0.000 0.447 22 K N -1.236 119.125 120.400 -0.065 0.000 2.007 22 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 22 K C 2.081 178.674 176.600 -0.012 0.000 1.047 22 K CA 1.188 57.460 56.287 -0.024 0.000 0.937 22 K CB -0.319 32.168 32.500 -0.022 0.000 0.718 22 K HN 0.265 nan 8.250 nan 0.000 0.438 23 G N 1.641 110.430 108.800 -0.019 0.000 2.469 23 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 23 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 23 G C 1.480 176.395 174.900 0.024 0.000 1.136 23 G CA 0.850 45.952 45.100 0.004 0.000 0.759 23 G HN 0.160 nan 8.290 nan 0.000 0.562 24 I N 1.089 121.673 120.570 0.023 0.000 2.439 24 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 24 I C 3.057 179.198 176.117 0.040 0.000 1.139 24 I CA 0.754 62.083 61.300 0.049 0.000 1.438 24 I CB -0.087 37.957 38.000 0.073 0.000 1.085 24 I HN 0.224 nan 8.210 nan 0.000 0.427 25 A N 0.724 123.562 122.820 0.030 0.000 2.209 25 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 25 A C 2.131 179.730 177.584 0.025 0.000 1.158 25 A CA 0.883 52.937 52.037 0.028 0.000 0.742 25 A CB -0.451 18.564 19.000 0.023 0.000 0.790 25 A HN 0.356 nan 8.150 nan 0.000 0.472 26 R N -0.858 119.658 120.500 0.027 0.000 2.334 26 R HA 0.383 4.723 4.340 -0.000 0.000 0.212 26 R C 0.788 177.109 176.300 0.035 0.000 0.897 26 R CA 0.467 56.583 56.100 0.027 0.000 1.056 26 R CB 0.228 30.542 30.300 0.023 0.000 1.046 26 R HN 0.413 nan 8.270 nan 0.000 0.513 27 A N 1.134 123.980 122.820 0.044 0.000 2.248 27 A HA 0.396 4.716 4.320 -0.000 0.000 0.316 27 A C -0.340 177.270 177.584 0.044 0.000 1.101 27 A CA -0.665 51.406 52.037 0.057 0.000 0.875 27 A CB 0.570 19.618 19.000 0.081 0.000 1.207 27 A HN -0.082 nan 8.150 nan 0.000 0.504 28 K N 1.035 121.465 120.400 0.049 0.000 2.355 28 K HA 0.252 4.572 4.320 -0.000 0.000 0.270 28 K C 0.056 176.670 176.600 0.022 0.000 1.003 28 K CA 0.176 56.485 56.287 0.037 0.000 0.957 28 K CB 0.524 33.052 32.500 0.046 0.000 0.939 28 K HN 0.586 nan 8.250 nan 0.000 0.482 29 S N 0.715 116.426 115.700 0.018 0.000 2.601 29 S HA 0.401 4.871 4.470 -0.000 0.000 0.271 29 S C 0.032 174.638 174.600 0.010 0.000 1.305 29 S CA -0.839 57.368 58.200 0.011 0.000 1.022 29 S CB 1.026 64.234 63.200 0.013 0.000 0.940 29 S HN 0.312 nan 8.310 nan 0.000 0.525 30 V N 2.029 121.946 119.914 0.006 0.000 2.971 30 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 30 V C -0.826 175.291 176.094 0.038 0.000 1.130 30 V CA -0.666 61.646 62.300 0.020 0.000 0.964 30 V CB 2.155 33.971 31.823 -0.011 0.000 1.029 30 V HN 0.647 nan 8.190 nan 0.000 0.427 31 V N 2.114 122.067 119.914 0.064 0.000 2.760 31 V HA 0.905 5.025 4.120 -0.000 0.000 0.309 31 V C -0.262 175.869 176.094 0.061 0.000 1.077 31 V CA -0.416 61.917 62.300 0.055 0.000 0.910 31 V CB 2.059 33.895 31.823 0.022 0.000 1.008 31 V HN 1.110 nan 8.190 nan 0.000 0.424 32 A N 5.977 128.806 122.820 0.014 0.000 2.353 32 A HA 0.963 5.283 4.320 -0.000 0.000 0.299 32 A C -1.088 176.434 177.584 -0.103 0.000 1.089 32 A CA -0.459 51.491 52.037 -0.144 0.000 0.736 32 A CB 1.108 20.011 19.000 -0.163 0.000 1.195 32 A HN 1.062 nan 8.150 nan 0.000 0.447 33 L N 0.449 121.604 121.223 -0.113 0.000 2.431 33 L HA 0.954 5.294 4.340 -0.000 0.000 0.266 33 L C 0.105 177.009 176.870 0.056 0.000 0.978 33 L CA -1.053 53.789 54.840 0.003 0.000 0.822 33 L CB 1.868 43.957 42.059 0.051 0.000 1.310 33 L HN 0.679 nan 8.230 nan 0.000 0.409 34 A N 2.083 124.966 122.820 0.104 0.000 2.425 34 A HA 0.601 4.921 4.320 -0.000 0.000 0.249 34 A C -0.771 176.969 177.584 0.260 0.000 1.084 34 A CA 0.063 52.170 52.037 0.117 0.000 0.781 34 A CB 0.048 19.094 19.000 0.077 0.000 1.019 34 A HN 0.899 nan 8.150 nan 0.000 0.490 35 Y N -1.151 119.189 120.300 0.067 0.000 2.665 35 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 35 Y C 0.940 176.857 175.900 0.028 0.000 1.085 35 Y CA -0.444 57.688 58.100 0.054 0.000 1.096 35 Y CB 0.942 39.419 38.460 0.029 0.000 1.301 35 Y HN 0.662 nan 8.280 nan 0.000 0.493 36 A N 1.153 124.018 122.820 0.075 0.000 1.908 36 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 36 A C 2.008 179.389 177.584 -0.338 0.000 1.181 36 A CA 2.260 54.257 52.037 -0.068 0.000 0.627 36 A CB -1.734 17.305 19.000 0.065 0.000 0.818 36 A HN 1.218 nan 8.150 nan 0.000 0.445 37 G N -1.496 106.886 108.800 -0.697 0.000 2.418 37 G HA2 0.347 4.307 3.960 -0.000 0.000 0.217 37 G HA3 0.347 4.307 3.960 -0.000 0.000 0.217 37 G C 0.828 175.188 174.900 -0.901 0.000 1.158 37 G CA 1.231 45.915 45.100 -0.694 0.000 0.771 37 G HN 1.550 nan 8.290 nan 0.000 0.545 38 G N -2.005 105.847 108.800 -1.580 0.000 2.333 38 G HA2 0.348 4.308 3.960 -0.000 0.000 0.288 38 G HA3 0.348 4.308 3.960 -0.000 0.000 0.288 38 G C -1.200 173.437 174.900 -0.438 0.000 1.286 38 G CA -0.211 44.502 45.100 -0.644 0.000 0.865 38 G HN 0.505 nan 8.290 nan 0.000 0.506 39 V N 0.330 120.170 119.914 -0.124 0.000 2.811 39 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 39 V C 0.253 176.340 176.094 -0.012 0.000 1.063 39 V CA -0.006 62.240 62.300 -0.089 0.000 1.088 39 V CB 1.278 32.980 31.823 -0.203 0.000 0.982 39 V HN 0.897 nan 8.190 nan 0.000 0.485 40 L N 4.365 125.519 121.223 -0.115 0.000 2.385 40 L HA 0.679 5.019 4.340 -0.000 0.000 0.273 40 L C -1.226 175.461 176.870 -0.305 0.000 0.990 40 L CA 0.048 54.836 54.840 -0.086 0.000 0.821 40 L CB 1.578 43.647 42.059 0.016 0.000 1.279 40 L HN 0.438 nan 8.230 nan 0.000 0.412 41 F N 4.665 124.655 119.950 0.066 0.000 2.467 41 F HA 0.709 5.236 4.527 0.000 0.000 0.336 41 F C -0.366 175.455 175.800 0.035 0.000 1.123 41 F CA -0.732 57.304 58.000 0.060 0.000 0.964 41 F CB 2.097 41.154 39.000 0.096 0.000 1.136 41 F HN 0.132 nan 8.300 nan 0.000 0.447 42 V N 2.879 122.907 119.914 0.190 0.000 2.525 42 V HA 0.862 4.982 4.120 -0.000 0.000 0.299 42 V C -0.620 175.536 176.094 0.102 0.000 1.034 42 V CA -0.825 61.544 62.300 0.115 0.000 0.863 42 V CB 1.522 33.377 31.823 0.053 0.000 0.999 42 V HN 0.894 nan 8.190 nan 0.000 0.423 43 A N 3.641 126.515 122.820 0.090 0.000 2.414 43 A HA 0.829 5.149 4.320 -0.000 0.000 0.306 43 A C -0.374 177.241 177.584 0.052 0.000 1.054 43 A CA -0.769 51.308 52.037 0.065 0.000 0.724 43 A CB 1.312 20.351 19.000 0.064 0.000 1.267 43 A HN 0.974 nan 8.150 nan 0.000 0.418 44 E N 1.242 121.466 120.200 0.039 0.000 2.180 44 E HA 0.412 4.762 4.350 -0.000 0.000 0.283 44 E C -0.720 175.906 176.600 0.042 0.000 1.061 44 E CA -0.425 55.996 56.400 0.035 0.000 0.861 44 E CB 0.589 30.304 29.700 0.025 0.000 1.056 44 E HN 0.406 nan 8.360 nan 0.000 0.407 45 N N 4.608 123.335 118.700 0.044 0.000 2.594 45 N HA 0.174 4.914 4.740 -0.000 0.000 0.280 45 N C -2.170 173.360 175.510 0.034 0.000 1.156 45 N CA -2.080 50.998 53.050 0.048 0.000 0.831 45 N CB 1.642 40.172 38.487 0.070 0.000 1.379 45 N HN 0.234 nan 8.380 nan 0.000 0.536 46 P HA -0.057 nan 4.420 nan 0.000 0.216 46 P C 0.384 177.686 177.300 0.004 0.000 1.153 46 P CA 0.564 63.670 63.100 0.011 0.000 0.844 46 P CB 0.118 31.821 31.700 0.006 0.000 0.787 47 S N 0.076 115.772 115.700 -0.007 0.000 2.537 47 S HA 0.022 4.492 4.470 -0.000 0.000 0.286 47 S C 1.296 175.889 174.600 -0.010 0.000 1.299 47 S CA -0.345 57.839 58.200 -0.027 0.000 1.067 47 S CB 0.178 63.336 63.200 -0.070 0.000 0.864 47 S HN 0.072 nan 8.310 nan 0.000 0.494 48 R N 2.862 123.356 120.500 -0.010 0.000 2.210 48 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 48 R C 2.184 178.489 176.300 0.008 0.000 1.010 48 R CA 0.963 57.067 56.100 0.007 0.000 1.008 48 R CB -0.285 30.019 30.300 0.006 0.000 0.923 48 R HN 0.719 nan 8.270 nan 0.000 0.469 49 S N 1.029 116.718 115.700 -0.018 0.000 2.427 49 S HA 0.152 4.622 4.470 -0.000 0.000 0.224 49 S C 1.028 175.612 174.600 -0.027 0.000 1.047 49 S CA -0.188 58.002 58.200 -0.017 0.000 0.953 49 S CB -0.144 63.035 63.200 -0.035 0.000 0.824 49 S HN 0.030 nan 8.310 nan 0.000 0.502 50 L N 2.018 123.176 121.223 -0.108 0.000 2.452 50 L HA 0.377 4.717 4.340 -0.000 0.000 0.267 50 L C -0.004 176.894 176.870 0.047 0.000 1.188 50 L CA 0.046 54.765 54.840 -0.202 0.000 0.821 50 L CB 0.333 42.066 42.059 -0.543 0.000 1.102 50 L HN 0.393 nan 8.230 nan 0.000 0.470 51 Q N 1.710 121.675 119.800 0.275 0.000 2.315 51 Q HA 0.281 4.621 4.340 -0.000 0.000 0.273 51 Q C -0.608 175.711 176.000 0.532 0.000 1.053 51 Q CA -0.697 55.306 55.803 0.334 0.000 0.817 51 Q CB 2.687 31.574 28.738 0.249 0.000 1.326 51 Q HN 0.478 nan 8.270 nan 0.000 0.423 52 K N 0.919 121.544 120.400 0.376 0.000 2.354 52 K HA 0.328 4.648 4.320 -0.000 0.000 0.194 52 K C 0.216 176.905 176.600 0.148 0.000 1.038 52 K CA 0.520 56.965 56.287 0.263 0.000 1.052 52 K CB 0.769 33.318 32.500 0.080 0.000 0.861 52 K HN 0.453 nan 8.250 nan 0.000 0.535 53 I N -0.133 120.550 120.570 0.187 0.000 2.608 53 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 53 I C -0.565 175.653 176.117 0.168 0.000 1.049 53 I CA -0.833 60.532 61.300 0.109 0.000 1.063 53 I CB 2.202 40.250 38.000 0.080 0.000 1.248 53 I HN -0.173 nan 8.210 nan 0.000 0.424 54 S N 3.199 118.919 115.700 0.033 0.000 2.567 54 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 54 S C -1.293 172.813 174.600 -0.824 0.000 1.152 54 S CA -0.699 57.305 58.200 -0.328 0.000 0.835 54 S CB 1.847 64.943 63.200 -0.174 0.000 1.115 54 S HN 0.704 nan 8.310 nan 0.000 0.459 55 E N 1.599 121.031 120.200 -1.280 0.000 2.373 55 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 55 E C 0.048 176.470 176.600 -0.297 0.000 1.073 55 E CA -0.243 55.649 56.400 -0.847 0.000 0.894 55 E CB 0.604 29.906 29.700 -0.662 0.000 1.008 55 E HN 0.643 nan 8.360 nan 0.000 0.420 56 L N 2.585 123.773 121.223 -0.059 0.000 2.663 56 L HA 0.292 4.632 4.340 -0.000 0.000 0.218 56 L C -0.299 176.707 176.870 0.227 0.000 1.043 56 L CA -0.121 54.758 54.840 0.066 0.000 0.876 56 L CB 0.591 42.742 42.059 0.154 0.000 1.263 56 L HN 0.581 nan 8.230 nan 0.000 0.486 57 Y N -0.582 119.737 120.300 0.032 0.000 2.764 57 Y HA 0.140 4.690 4.550 -0.000 0.000 0.331 57 Y C 0.104 176.044 175.900 0.068 0.000 1.280 57 Y CA -1.254 56.876 58.100 0.050 0.000 1.065 57 Y CB 0.806 39.307 38.460 0.069 0.000 1.319 57 Y HN -0.070 nan 8.280 nan 0.000 0.453 58 D N 0.103 120.384 120.400 -0.199 0.000 2.104 58 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 58 D C 1.212 177.532 176.300 0.033 0.000 0.994 58 D CA 1.495 55.433 54.000 -0.103 0.000 0.830 58 D CB 0.167 40.865 40.800 -0.170 0.000 0.959 58 D HN 0.306 nan 8.370 nan 0.000 0.452 59 R N 0.321 120.855 120.500 0.056 0.000 2.362 59 R HA 0.203 4.543 4.340 -0.000 0.000 0.227 59 R C 0.372 176.757 176.300 0.141 0.000 0.905 59 R CA -0.120 56.001 56.100 0.036 0.000 1.067 59 R CB 0.439 30.644 30.300 -0.159 0.000 1.078 59 R HN 0.189 nan 8.270 nan 0.000 0.516 60 V N -1.000 119.042 119.914 0.213 0.000 2.588 60 V HA 0.895 5.015 4.120 -0.000 0.000 0.304 60 V C -0.339 175.929 176.094 0.290 0.000 1.042 60 V CA -0.652 61.805 62.300 0.263 0.000 0.877 60 V CB 1.878 33.852 31.823 0.252 0.000 0.996 60 V HN 0.201 nan 8.190 nan 0.000 0.425 61 G N 4.222 113.244 108.800 0.370 0.000 2.820 61 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 61 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 61 G C -1.601 173.470 174.900 0.285 0.000 1.323 61 G CA -0.728 44.561 45.100 0.315 0.000 1.055 61 G HN 1.321 nan 8.290 nan 0.000 0.520 62 F N -0.229 119.623 119.950 -0.164 0.000 2.596 62 F HA 0.753 5.280 4.527 0.000 0.000 0.311 62 F C -0.680 174.925 175.800 -0.325 0.000 1.116 62 F CA -1.027 56.892 58.000 -0.136 0.000 0.957 62 F CB 1.726 40.694 39.000 -0.054 0.000 1.250 62 F HN 0.849 nan 8.300 nan 0.000 0.444 63 A N 3.805 126.183 122.820 -0.736 0.000 2.486 63 A HA 1.008 5.328 4.320 -0.000 0.000 0.300 63 A C -1.771 175.303 177.584 -0.849 0.000 1.048 63 A CA -0.150 51.523 52.037 -0.608 0.000 0.696 63 A CB 1.390 20.262 19.000 -0.214 0.000 1.278 63 A HN 1.858 nan 8.150 nan 0.000 0.405 64 A N 0.236 122.597 122.820 -0.765 0.000 2.566 64 A HA 1.017 5.337 4.320 -0.000 0.000 0.292 64 A C -0.388 176.752 177.584 -0.740 0.000 1.112 64 A CA -0.067 51.481 52.037 -0.815 0.000 0.707 64 A CB 1.468 19.884 19.000 -0.974 0.000 1.302 64 A HN 2.575 nan 8.150 nan 0.000 0.409 65 A N -0.530 121.976 122.820 -0.524 0.000 2.454 65 A HA 1.020 5.340 4.320 -0.000 0.000 0.302 65 A C 0.296 177.805 177.584 -0.125 0.000 1.079 65 A CA 0.202 52.047 52.037 -0.321 0.000 0.731 65 A CB 1.269 20.185 19.000 -0.140 0.000 1.299 65 A HN 2.869 nan 8.150 nan 0.000 0.413 66 G N 0.369 109.215 108.800 0.076 0.000 2.255 66 G HA2 0.120 4.080 3.960 -0.000 0.000 0.216 66 G HA3 0.120 4.080 3.960 -0.000 0.000 0.216 66 G C -0.609 174.513 174.900 0.369 0.000 1.307 66 G CA -0.274 44.954 45.100 0.212 0.000 1.162 66 G HN 0.838 nan 8.290 nan 0.000 0.494 67 K N 0.382 120.949 120.400 0.279 0.000 2.312 67 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 67 K C 1.111 177.748 176.600 0.062 0.000 1.062 67 K CA -0.431 55.951 56.287 0.159 0.000 0.934 67 K CB 0.444 32.958 32.500 0.023 0.000 1.027 67 K HN 0.398 nan 8.250 nan 0.000 0.478 68 F N 5.527 125.362 119.950 -0.192 0.000 2.026 68 F HA -0.323 4.204 4.527 -0.000 0.000 0.296 68 F C 2.070 177.457 175.800 -0.689 0.000 1.133 68 F CA 2.362 59.934 58.000 -0.714 0.000 1.188 68 F CB -0.277 38.503 39.000 -0.366 0.000 0.968 68 F HN 0.775 nan 8.300 nan 0.000 0.476 69 N N 0.517 119.034 118.700 -0.304 0.000 2.182 69 N HA -0.268 4.472 4.740 -0.000 0.000 0.192 69 N C 1.413 176.660 175.510 -0.439 0.000 1.007 69 N CA 2.199 55.045 53.050 -0.341 0.000 0.873 69 N CB -0.914 37.495 38.487 -0.130 0.000 0.998 69 N HN 0.587 nan 8.380 nan 0.000 0.436 70 E N -0.016 119.909 120.200 -0.458 0.000 2.057 70 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 70 E C 1.883 178.370 176.600 -0.189 0.000 0.969 70 E CA 0.933 57.036 56.400 -0.494 0.000 0.812 70 E CB -0.318 28.908 29.700 -0.791 0.000 0.777 70 E HN 0.543 nan 8.360 nan 0.000 0.455 71 F N 1.566 121.440 119.950 -0.126 0.000 2.293 71 F HA -0.004 4.523 4.527 0.000 0.000 0.300 71 F C 1.622 177.387 175.800 -0.060 0.000 1.086 71 F CA 1.145 59.148 58.000 0.004 0.000 1.375 71 F CB -0.584 38.444 39.000 0.048 0.000 1.045 71 F HN -0.102 nan 8.300 nan 0.000 0.516 72 D N 0.823 120.758 120.400 -0.776 0.000 2.084 72 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 72 D C 2.057 178.192 176.300 -0.276 0.000 0.990 72 D CA 1.786 55.404 54.000 -0.636 0.000 0.826 72 D CB -0.391 39.671 40.800 -1.230 0.000 0.971 72 D HN 0.263 nan 8.370 nan 0.000 0.453 73 N N -0.459 118.100 118.700 -0.235 0.000 2.111 73 N HA -0.205 4.535 4.740 -0.000 0.000 0.197 73 N C 1.781 177.322 175.510 0.052 0.000 1.011 73 N CA 1.506 54.523 53.050 -0.054 0.000 0.880 73 N CB -0.317 38.182 38.487 0.020 0.000 1.031 73 N HN 0.292 nan 8.380 nan 0.000 0.444 74 L N -0.357 120.955 121.223 0.148 0.000 2.109 74 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 74 L C 2.642 179.638 176.870 0.209 0.000 1.086 74 L CA 0.848 55.851 54.840 0.273 0.000 0.760 74 L CB -0.450 41.825 42.059 0.359 0.000 0.910 74 L HN 0.272 nan 8.230 nan 0.000 0.437 75 R N 0.563 121.019 120.500 -0.072 0.000 2.091 75 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 75 R C 2.446 178.605 176.300 -0.235 0.000 1.136 75 R CA 1.496 57.284 56.100 -0.521 0.000 0.959 75 R CB -0.040 29.834 30.300 -0.709 0.000 0.856 75 R HN 0.308 nan 8.270 nan 0.000 0.437 76 R N -0.801 119.624 120.500 -0.125 0.000 2.066 76 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 76 R C 2.440 178.725 176.300 -0.026 0.000 1.131 76 R CA 1.276 57.331 56.100 -0.075 0.000 0.955 76 R CB -0.589 29.676 30.300 -0.058 0.000 0.851 76 R HN 0.373 nan 8.270 nan 0.000 0.432 77 G N 0.379 109.185 108.800 0.010 0.000 2.450 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 77 G C 1.460 176.358 174.900 -0.003 0.000 1.130 77 G CA 0.968 46.079 45.100 0.019 0.000 0.760 77 G HN 0.464 nan 8.290 nan 0.000 0.557 78 G N 1.032 109.825 108.800 -0.012 0.000 2.414 78 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 78 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 78 G C 1.766 176.676 174.900 0.018 0.000 1.188 78 G CA 0.772 45.822 45.100 -0.084 0.000 0.783 78 G HN 0.427 nan 8.290 nan 0.000 0.537 79 I N 0.050 120.620 120.570 -0.000 0.000 2.163 79 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 79 I C 3.065 179.203 176.117 0.035 0.000 1.085 79 I CA 1.127 62.438 61.300 0.018 0.000 1.347 79 I CB -0.255 37.731 38.000 -0.023 0.000 1.044 79 I HN 0.139 nan 8.210 nan 0.000 0.408 80 Q N 0.256 120.071 119.800 0.026 0.000 2.062 80 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 80 Q C 2.215 178.239 176.000 0.040 0.000 0.996 80 Q CA 2.283 58.102 55.803 0.026 0.000 0.859 80 Q CB -0.636 28.118 28.738 0.027 0.000 0.920 80 Q HN 0.523 nan 8.270 nan 0.000 0.415 81 F N 0.610 120.505 119.950 -0.092 0.000 2.075 81 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 81 F C 2.163 177.890 175.800 -0.121 0.000 1.113 81 F CA 1.715 59.651 58.000 -0.108 0.000 1.218 81 F CB -0.416 38.488 39.000 -0.160 0.000 0.984 81 F HN 0.074 nan 8.300 nan 0.000 0.472 82 A N 0.193 123.002 122.820 -0.019 0.000 1.865 82 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 82 A C 2.074 179.453 177.584 -0.342 0.000 1.191 82 A CA 2.089 53.962 52.037 -0.273 0.000 0.623 82 A CB -1.232 17.637 19.000 -0.219 0.000 0.826 82 A HN 0.493 nan 8.150 nan 0.000 0.444 83 D N -0.757 119.599 120.400 -0.074 0.000 2.123 83 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 83 D C 2.071 178.374 176.300 0.004 0.000 0.992 83 D CA 1.870 55.915 54.000 0.075 0.000 0.833 83 D CB -0.545 40.308 40.800 0.088 0.000 0.954 83 D HN 0.407 nan 8.370 nan 0.000 0.455 84 T N 1.281 115.780 114.554 -0.091 0.000 2.652 84 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 84 T C 1.946 176.591 174.700 -0.091 0.000 1.039 84 T CA 0.997 63.043 62.100 -0.091 0.000 1.153 84 T CB 0.030 68.807 68.868 -0.151 0.000 0.863 84 T HN 0.072 nan 8.240 nan 0.000 0.428 85 R N 0.654 120.979 120.500 -0.293 0.000 2.091 85 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 85 R C 2.802 179.119 176.300 0.028 0.000 1.136 85 R CA 1.581 57.572 56.100 -0.181 0.000 0.959 85 R CB -1.378 28.644 30.300 -0.463 0.000 0.856 85 R HN 0.522 nan 8.270 nan 0.000 0.437 86 G N -0.376 108.406 108.800 -0.029 0.000 2.422 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 86 G C 1.419 176.426 174.900 0.178 0.000 1.146 86 G CA 0.567 45.748 45.100 0.136 0.000 0.769 86 G HN 0.346 nan 8.290 nan 0.000 0.547 87 Y N 1.631 121.952 120.300 0.034 0.000 2.263 87 Y HA 0.211 4.761 4.550 0.000 0.000 0.292 87 Y C 2.782 178.650 175.900 -0.053 0.000 1.130 87 Y CA 1.070 59.170 58.100 0.001 0.000 1.179 87 Y CB -0.091 38.360 38.460 -0.016 0.000 0.998 87 Y HN 0.220 nan 8.280 nan 0.000 0.532 88 A N -1.984 120.810 122.820 -0.043 0.000 2.208 88 A HA 0.116 4.436 4.320 -0.000 0.000 0.209 88 A C 0.452 177.662 177.584 -0.622 0.000 1.161 88 A CA 0.676 52.521 52.037 -0.320 0.000 0.782 88 A CB -0.424 18.406 19.000 -0.284 0.000 0.816 88 A HN 0.551 nan 8.150 nan 0.000 0.477 89 Y N -0.350 119.892 120.300 -0.096 0.000 2.473 89 Y HA 0.371 4.921 4.550 -0.000 0.000 0.094 89 Y C -0.306 175.557 175.900 -0.061 0.000 0.933 89 Y CA -0.314 57.740 58.100 -0.076 0.000 1.798 89 Y CB 0.091 38.513 38.460 -0.063 0.000 1.118 89 Y HN 0.275 nan 8.280 nan 0.000 0.223 90 D N -1.128 119.376 120.400 0.174 0.000 2.477 90 D HA 0.375 5.015 4.640 -0.000 0.000 0.234 90 D C 0.034 176.421 176.300 0.145 0.000 1.048 90 D CA -0.831 53.231 54.000 0.104 0.000 0.959 90 D CB 1.243 42.090 40.800 0.077 0.000 1.408 90 D HN 0.099 nan 8.370 nan 0.000 0.496 91 R N -0.547 120.054 120.500 0.169 0.000 2.237 91 R HA 0.053 4.393 4.340 -0.000 0.000 0.219 91 R C 1.204 177.696 176.300 0.320 0.000 1.080 91 R CA 0.627 56.906 56.100 0.297 0.000 0.995 91 R CB 0.013 30.456 30.300 0.239 0.000 0.875 91 R HN 0.346 nan 8.270 nan 0.000 0.462 92 R N -0.039 120.578 120.500 0.196 0.000 2.334 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.220 92 R C 0.882 177.260 176.300 0.130 0.000 0.917 92 R CA 0.390 56.602 56.100 0.187 0.000 1.073 92 R CB 0.140 30.462 30.300 0.037 0.000 1.056 92 R HN 0.174 nan 8.270 nan 0.000 0.506 93 D N -0.036 120.416 120.400 0.086 0.000 2.234 93 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 93 D C 0.024 176.312 176.300 -0.021 0.000 0.962 93 D CA 0.398 54.397 54.000 -0.003 0.000 0.855 93 D CB 0.466 41.224 40.800 -0.068 0.000 0.951 93 D HN -0.172 nan 8.370 nan 0.000 0.500 94 V N 1.599 121.506 119.914 -0.012 0.000 2.470 94 V HA 0.320 4.440 4.120 -0.000 0.000 0.276 94 V C 0.468 176.603 176.094 0.069 0.000 1.040 94 V CA 0.278 62.530 62.300 -0.080 0.000 1.008 94 V CB 0.600 32.151 31.823 -0.453 0.000 0.990 94 V HN 0.353 nan 8.190 nan 0.000 0.477 95 T N 1.237 115.822 114.554 0.052 0.000 2.903 95 T HA 0.564 4.914 4.350 -0.000 0.000 0.299 95 T C 1.146 175.883 174.700 0.063 0.000 1.093 95 T CA -0.041 62.111 62.100 0.087 0.000 1.002 95 T CB 1.826 70.736 68.868 0.070 0.000 1.127 95 T HN 0.591 nan 8.240 nan 0.000 0.488 96 G N 1.129 109.995 108.800 0.110 0.000 2.491 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 96 G C 1.523 176.300 174.900 -0.204 0.000 1.180 96 G CA 0.672 45.828 45.100 0.093 0.000 0.774 96 G HN 0.768 nan 8.290 nan 0.000 0.562 97 R N 0.527 120.906 120.500 -0.202 0.000 2.136 97 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 97 R C 2.570 178.684 176.300 -0.311 0.000 1.131 97 R CA 2.517 58.385 56.100 -0.386 0.000 0.937 97 R CB -0.946 29.316 30.300 -0.065 0.000 0.863 97 R HN 0.614 nan 8.270 nan 0.000 0.435 98 Q N -0.013 119.697 119.800 -0.150 0.000 1.993 98 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 98 Q C 2.492 178.386 176.000 -0.176 0.000 0.984 98 Q CA 1.792 57.527 55.803 -0.114 0.000 0.837 98 Q CB -0.162 28.565 28.738 -0.019 0.000 0.902 98 Q HN 0.409 nan 8.270 nan 0.000 0.423 99 L N 0.270 121.409 121.223 -0.141 0.000 2.042 99 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 99 L C 2.591 179.344 176.870 -0.193 0.000 1.076 99 L CA 1.161 55.875 54.840 -0.210 0.000 0.749 99 L CB -0.620 41.417 42.059 -0.037 0.000 0.893 99 L HN 0.353 nan 8.230 nan 0.000 0.432 100 A N 0.054 122.790 122.820 -0.140 0.000 1.883 100 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 100 A C 2.102 179.615 177.584 -0.118 0.000 1.186 100 A CA 2.098 54.083 52.037 -0.086 0.000 0.624 100 A CB -0.794 17.995 19.000 -0.352 0.000 0.822 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 N N 0.391 118.965 118.700 -0.209 0.000 2.060 101 N HA -0.166 4.574 4.740 -0.000 0.000 0.195 101 N C 1.622 177.014 175.510 -0.197 0.000 1.028 101 N CA 2.054 54.999 53.050 -0.175 0.000 0.861 101 N CB -0.531 37.852 38.487 -0.174 0.000 1.029 101 N HN 0.220 nan 8.380 nan 0.000 0.428 102 V N 0.136 119.854 119.914 -0.327 0.000 2.307 102 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 102 V C 1.899 177.799 176.094 -0.324 0.000 1.045 102 V CA 1.457 63.476 62.300 -0.469 0.000 1.024 102 V CB -0.851 30.407 31.823 -0.942 0.000 0.651 102 V HN 0.246 nan 8.190 nan 0.000 0.449 103 Y N 0.822 121.008 120.300 -0.190 0.000 2.181 103 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 103 Y C 2.537 178.380 175.900 -0.095 0.000 1.146 103 Y CA 1.007 59.044 58.100 -0.104 0.000 1.164 103 Y CB -1.184 37.254 38.460 -0.036 0.000 0.982 103 Y HN 0.184 nan 8.280 nan 0.000 0.515 104 A N 0.003 122.852 122.820 0.049 0.000 1.865 104 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 104 A C 2.135 179.698 177.584 -0.035 0.000 1.191 104 A CA 2.077 54.106 52.037 -0.013 0.000 0.623 104 A CB -0.845 18.128 19.000 -0.046 0.000 0.826 104 A HN 0.546 nan 8.150 nan 0.000 0.444 105 Q N -1.150 118.611 119.800 -0.065 0.000 2.291 105 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 105 Q C 2.019 177.985 176.000 -0.057 0.000 0.976 105 Q CA 1.650 57.413 55.803 -0.066 0.000 0.875 105 Q CB -0.260 28.424 28.738 -0.090 0.000 0.927 105 Q HN 0.719 nan 8.270 nan 0.000 0.450 106 T N 0.935 115.455 114.554 -0.056 0.000 2.852 106 T HA 0.006 4.356 4.350 -0.000 0.000 0.256 106 T C 1.879 176.545 174.700 -0.056 0.000 1.038 106 T CA 0.470 62.535 62.100 -0.057 0.000 1.141 106 T CB -0.070 68.773 68.868 -0.041 0.000 0.869 106 T HN 0.151 nan 8.240 nan 0.000 0.439 107 L N 0.858 122.070 121.223 -0.019 0.000 2.083 107 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 107 L C 2.950 179.839 176.870 0.033 0.000 1.083 107 L CA 1.292 56.127 54.840 -0.008 0.000 0.752 107 L CB -0.930 41.145 42.059 0.027 0.000 0.899 107 L HN 0.372 nan 8.230 nan 0.000 0.433 108 G N -0.876 107.929 108.800 0.007 0.000 2.446 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 108 G C 1.571 176.520 174.900 0.081 0.000 1.168 108 G CA 1.347 46.465 45.100 0.031 0.000 0.771 108 G HN 0.258 nan 8.290 nan 0.000 0.551 109 T N 1.296 115.865 114.554 0.026 0.000 2.708 109 T HA -0.061 4.288 4.350 -0.000 0.000 0.266 109 T C 2.408 177.124 174.700 0.026 0.000 1.037 109 T CA 1.085 63.196 62.100 0.018 0.000 1.146 109 T CB -0.204 68.653 68.868 -0.018 0.000 0.865 109 T HN 0.246 nan 8.240 nan 0.000 0.435 110 I N 0.263 120.827 120.570 -0.011 0.000 2.208 110 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 110 I C 2.104 178.261 176.117 0.067 0.000 1.097 110 I CA 1.479 62.756 61.300 -0.038 0.000 1.363 110 I CB -0.392 37.478 38.000 -0.216 0.000 1.051 110 I HN 0.182 nan 8.210 nan 0.000 0.413 111 F N 1.044 120.993 119.950 -0.002 0.000 2.365 111 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 111 F C 2.341 178.164 175.800 0.038 0.000 1.090 111 F CA 1.511 59.541 58.000 0.050 0.000 1.408 111 F CB -0.135 38.913 39.000 0.081 0.000 1.060 111 F HN -0.090 nan 8.300 nan 0.000 0.534 112 T N -0.702 113.928 114.554 0.128 0.000 2.953 112 T HA -0.012 4.337 4.350 -0.000 0.000 0.247 112 T C 1.565 176.254 174.700 -0.019 0.000 1.029 112 T CA 1.222 63.353 62.100 0.052 0.000 1.144 112 T CB 0.033 68.960 68.868 0.098 0.000 0.870 112 T HN 0.264 nan 8.240 nan 0.000 0.446 113 E N 0.101 120.298 120.200 -0.005 0.000 2.447 113 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 113 E C 0.755 177.345 176.600 -0.017 0.000 0.977 113 E CA -0.027 56.366 56.400 -0.012 0.000 0.950 113 E CB 0.633 30.331 29.700 -0.002 0.000 0.975 113 E HN 0.441 nan 8.360 nan 0.000 0.496 114 Q N -0.196 119.594 119.800 -0.018 0.000 2.237 114 Q HA 0.371 4.711 4.340 -0.000 0.000 0.219 114 Q C 0.909 176.900 176.000 -0.015 0.000 0.999 114 Q CA -0.099 55.702 55.803 -0.003 0.000 0.959 114 Q CB 1.271 30.023 28.738 0.024 0.000 1.173 114 Q HN 0.089 nan 8.270 nan 0.000 0.527 115 A N 1.050 123.871 122.820 0.002 0.000 1.897 115 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 115 A C 0.684 178.256 177.584 -0.019 0.000 1.181 115 A CA 1.293 53.323 52.037 -0.011 0.000 0.620 115 A CB 0.184 19.184 19.000 0.001 0.000 0.821 115 A HN 0.489 nan 8.150 nan 0.000 0.443 116 K N 0.291 120.701 120.400 0.017 0.000 2.378 116 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 116 K C -3.110 173.544 176.600 0.089 0.000 0.931 116 K CA -2.476 53.824 56.287 0.022 0.000 0.794 116 K CB 2.034 34.554 32.500 0.033 0.000 1.181 116 K HN 0.012 nan 8.250 nan 0.000 0.425 117 P HA -0.002 nan 4.420 nan 0.000 0.271 117 P C -0.885 176.622 177.300 0.346 0.000 1.218 117 P CA -0.166 63.055 63.100 0.201 0.000 0.780 117 P CB 0.331 32.142 31.700 0.186 0.000 0.901 118 Y N 0.903 121.301 120.300 0.163 0.000 2.465 118 Y HA 0.023 4.573 4.550 -0.000 0.000 0.331 118 Y C 1.329 177.320 175.900 0.150 0.000 1.102 118 Y CA -0.062 58.120 58.100 0.137 0.000 1.358 118 Y CB -0.068 38.478 38.460 0.143 0.000 1.213 118 Y HN 0.378 nan 8.280 nan 0.000 0.525 119 E N 3.608 123.906 120.200 0.164 0.000 1.979 119 E HA 0.342 4.692 4.350 -0.000 0.000 0.285 119 E C -0.595 176.101 176.600 0.161 0.000 1.188 119 E CA -0.339 56.133 56.400 0.121 0.000 1.214 119 E CB -0.040 29.689 29.700 0.049 0.000 1.210 119 E HN 0.380 nan 8.360 nan 0.000 0.477 120 V N -1.229 118.821 119.914 0.227 0.000 3.181 120 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 120 V C -0.986 175.190 176.094 0.138 0.000 1.214 120 V CA -1.113 61.302 62.300 0.193 0.000 1.053 120 V CB 2.473 34.448 31.823 0.252 0.000 1.069 120 V HN 0.315 nan 8.190 nan 0.000 0.441 121 E N 1.143 121.353 120.200 0.017 0.000 2.287 121 E HA 0.653 5.003 4.350 -0.000 0.000 0.274 121 E C -2.065 174.430 176.600 -0.177 0.000 0.896 121 E CA -0.574 55.801 56.400 -0.041 0.000 0.788 121 E CB 1.860 31.550 29.700 -0.017 0.000 1.244 121 E HN 0.753 nan 8.360 nan 0.000 0.408 122 L N 2.924 124.024 121.223 -0.206 0.000 2.334 122 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 122 L C -0.773 175.934 176.870 -0.271 0.000 1.020 122 L CA -0.807 53.810 54.840 -0.371 0.000 0.812 122 L CB 1.729 43.535 42.059 -0.421 0.000 1.264 122 L HN 0.719 nan 8.230 nan 0.000 0.439 123 C N 2.943 122.042 119.300 -0.335 0.000 2.397 123 C HA 0.793 5.253 4.460 -0.000 0.000 0.325 123 C C -0.719 174.258 174.990 -0.022 0.000 1.201 123 C CA -0.543 58.416 59.018 -0.098 0.000 1.377 123 C CB 0.682 28.428 27.740 0.011 0.000 2.038 123 C HN 0.505 nan 8.230 nan 0.000 0.457 124 V N 5.904 125.906 119.914 0.147 0.000 2.370 124 V HA 0.776 4.896 4.120 -0.000 0.000 0.283 124 V C 0.530 176.845 176.094 0.369 0.000 1.023 124 V CA -0.064 62.401 62.300 0.276 0.000 0.857 124 V CB 1.338 33.332 31.823 0.286 0.000 0.985 124 V HN 1.113 nan 8.190 nan 0.000 0.443 125 A N 4.309 127.372 122.820 0.406 0.000 2.342 125 A HA 0.824 5.143 4.320 -0.000 0.000 0.323 125 A C -0.517 177.255 177.584 0.312 0.000 1.125 125 A CA -0.583 51.660 52.037 0.344 0.000 0.785 125 A CB 1.307 20.522 19.000 0.359 0.000 1.221 125 A HN 0.828 nan 8.150 nan 0.000 0.463 126 E N 1.654 121.993 120.200 0.232 0.000 2.238 126 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 126 E C -1.872 174.792 176.600 0.108 0.000 0.887 126 E CA -0.542 55.971 56.400 0.189 0.000 0.769 126 E CB 2.173 31.998 29.700 0.209 0.000 1.187 126 E HN 0.505 nan 8.360 nan 0.000 0.416 127 V N 2.553 122.512 119.914 0.076 0.000 2.864 127 V HA 0.726 4.846 4.120 -0.000 0.000 0.314 127 V C -0.288 175.806 176.094 -0.001 0.000 1.073 127 V CA -0.287 62.028 62.300 0.025 0.000 0.956 127 V CB 1.745 33.578 31.823 0.016 0.000 1.023 127 V HN 0.953 nan 8.190 nan 0.000 0.435 128 A N 3.522 126.347 122.820 0.007 0.000 2.492 128 A HA 0.339 4.659 4.320 -0.000 0.000 0.236 128 A C -0.059 177.540 177.584 0.024 0.000 1.078 128 A CA 0.234 52.297 52.037 0.044 0.000 0.773 128 A CB -0.281 18.746 19.000 0.046 0.000 1.023 128 A HN 1.009 nan 8.150 nan 0.000 0.504 129 H N -1.079 118.033 119.070 0.070 0.000 2.757 129 H HA 0.170 4.725 4.556 -0.000 0.000 0.370 129 H C 0.802 176.197 175.328 0.111 0.000 1.172 129 H CA 1.262 57.372 56.048 0.103 0.000 1.426 129 H CB 0.136 29.958 29.762 0.101 0.000 1.438 129 H HN 0.726 nan 8.280 nan 0.000 0.612 130 Y N 1.018 121.401 120.300 0.138 0.000 2.128 130 Y HA -0.208 4.341 4.550 -0.000 0.000 0.284 130 Y C 2.295 178.239 175.900 0.073 0.000 1.154 130 Y CA 1.905 60.053 58.100 0.080 0.000 1.149 130 Y CB -0.488 38.012 38.460 0.067 0.000 0.976 130 Y HN 0.732 nan 8.280 nan 0.000 0.505 131 G N 0.350 109.331 108.800 0.302 0.000 2.402 131 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 131 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 131 G C 0.392 175.305 174.900 0.022 0.000 1.162 131 G CA 0.650 45.840 45.100 0.150 0.000 0.777 131 G HN 0.608 nan 8.290 nan 0.000 0.539 132 E N 0.395 120.632 120.200 0.061 0.000 2.345 132 E HA 0.435 4.785 4.350 -0.000 0.000 0.259 132 E C -0.756 175.848 176.600 0.007 0.000 1.117 132 E CA -0.482 55.940 56.400 0.036 0.000 0.913 132 E CB 0.786 30.526 29.700 0.066 0.000 1.057 132 E HN 0.098 nan 8.360 nan 0.000 0.432 133 T N -0.511 114.041 114.554 -0.003 0.000 2.786 133 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 133 T C -0.542 174.157 174.700 -0.001 0.000 0.992 133 T CA -0.962 61.127 62.100 -0.018 0.000 0.954 133 T CB 1.237 70.086 68.868 -0.032 0.000 0.934 133 T HN 0.567 nan 8.240 nan 0.000 0.440 134 K N 2.188 122.588 120.400 -0.000 0.000 2.532 134 K HA 0.467 4.787 4.320 -0.000 0.000 0.265 134 K C -0.689 175.904 176.600 -0.012 0.000 0.948 134 K CA -0.990 55.300 56.287 0.007 0.000 0.842 134 K CB 2.594 35.116 32.500 0.037 0.000 1.392 134 K HN 0.665 nan 8.250 nan 0.000 0.436 135 R N 2.508 122.998 120.500 -0.017 0.000 2.590 135 R HA 0.197 4.537 4.340 -0.000 0.000 0.274 135 R C -2.229 174.048 176.300 -0.039 0.000 1.061 135 R CA -1.179 54.901 56.100 -0.034 0.000 1.081 135 R CB 0.519 30.793 30.300 -0.043 0.000 0.984 135 R HN 0.346 nan 8.270 nan 0.000 0.448 136 P HA 0.045 nan 4.420 nan 0.000 0.271 136 P C -1.350 175.901 177.300 -0.082 0.000 1.218 136 P CA 0.200 63.268 63.100 -0.054 0.000 0.780 136 P CB 0.732 32.391 31.700 -0.069 0.000 0.901 137 E N 1.639 121.798 120.200 -0.068 0.000 2.218 137 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 137 E C -1.076 175.393 176.600 -0.218 0.000 0.879 137 E CA -0.616 55.680 56.400 -0.174 0.000 0.762 137 E CB 1.157 30.805 29.700 -0.087 0.000 1.166 137 E HN 0.200 nan 8.360 nan 0.000 0.415 138 L N 2.951 123.950 121.223 -0.374 0.000 2.334 138 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 138 L C -1.115 175.483 176.870 -0.454 0.000 1.014 138 L CA -0.581 54.102 54.840 -0.261 0.000 0.815 138 L CB 0.682 42.634 42.059 -0.179 0.000 1.268 138 L HN 0.483 nan 8.230 nan 0.000 0.428 139 Y N 1.225 121.518 120.300 -0.011 0.000 2.442 139 Y HA 0.589 5.139 4.550 -0.000 0.000 0.344 139 Y C -0.204 175.672 175.900 -0.041 0.000 0.976 139 Y CA -0.797 57.288 58.100 -0.026 0.000 1.040 139 Y CB 1.993 40.455 38.460 0.004 0.000 1.228 139 Y HN 0.431 nan 8.280 nan 0.000 0.451 140 R N 3.787 124.330 120.500 0.072 0.000 2.310 140 R HA 0.641 4.981 4.340 -0.000 0.000 0.324 140 R C -1.883 174.410 176.300 -0.012 0.000 0.955 140 R CA -0.642 55.456 56.100 -0.004 0.000 0.830 140 R CB 0.496 30.765 30.300 -0.051 0.000 1.154 140 R HN 0.719 nan 8.270 nan 0.000 0.458 141 I N 3.718 124.265 120.570 -0.039 0.000 2.377 141 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 141 I C 0.656 176.716 176.117 -0.096 0.000 0.987 141 I CA -0.283 60.982 61.300 -0.058 0.000 1.185 141 I CB 1.999 39.984 38.000 -0.026 0.000 1.341 141 I HN 0.639 nan 8.210 nan 0.000 0.455 142 T N 1.279 115.741 114.554 -0.153 0.000 2.937 142 T HA 0.341 4.690 4.350 -0.000 0.000 0.283 142 T C 1.145 175.698 174.700 -0.244 0.000 1.012 142 T CA -0.459 61.507 62.100 -0.224 0.000 0.997 142 T CB 0.555 69.185 68.868 -0.396 0.000 1.136 142 T HN 0.584 nan 8.240 nan 0.000 0.551 143 Y N 0.420 120.699 120.300 -0.036 0.000 2.365 143 Y HA -0.078 4.472 4.550 -0.000 0.000 0.287 143 Y C 1.553 177.398 175.900 -0.093 0.000 1.162 143 Y CA 1.330 59.441 58.100 0.018 0.000 1.260 143 Y CB -1.017 37.502 38.460 0.098 0.000 0.976 143 Y HN 0.662 nan 8.280 nan 0.000 0.548 144 D N -1.227 118.844 120.400 -0.549 0.000 2.369 144 D HA 0.209 4.849 4.640 -0.000 0.000 0.211 144 D C 1.799 177.872 176.300 -0.379 0.000 1.077 144 D CA 0.457 54.013 54.000 -0.739 0.000 0.842 144 D CB 0.183 40.325 40.800 -1.096 0.000 0.947 144 D HN 0.485 nan 8.370 nan 0.000 0.509 145 G N -0.069 108.586 108.800 -0.242 0.000 2.194 145 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 145 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 145 G C 0.284 175.095 174.900 -0.147 0.000 0.987 145 G CA 0.107 45.122 45.100 -0.141 0.000 0.635 145 G HN 0.369 nan 8.290 nan 0.000 0.520 146 S N 0.420 115.993 115.700 -0.212 0.000 2.533 146 S HA 0.498 4.968 4.470 -0.000 0.000 0.282 146 S C 0.217 174.743 174.600 -0.125 0.000 1.304 146 S CA 0.451 58.549 58.200 -0.170 0.000 1.063 146 S CB 1.219 64.291 63.200 -0.214 0.000 0.881 146 S HN 0.909 nan 8.310 nan 0.000 0.493 147 I N 2.548 123.073 120.570 -0.076 0.000 2.418 147 I HA 0.705 4.874 4.170 -0.000 0.000 0.287 147 I C -0.418 175.696 176.117 -0.005 0.000 1.008 147 I CA -0.709 60.574 61.300 -0.029 0.000 1.104 147 I CB 0.987 38.982 38.000 -0.009 0.000 1.264 147 I HN 0.649 nan 8.210 nan 0.000 0.438 148 A N 5.748 128.568 122.820 -0.001 0.000 2.337 148 A HA 0.616 4.936 4.320 -0.000 0.000 0.331 148 A C -1.097 176.490 177.584 0.005 0.000 1.137 148 A CA -0.551 51.475 52.037 -0.019 0.000 0.807 148 A CB 0.990 19.952 19.000 -0.063 0.000 1.250 148 A HN 0.756 nan 8.150 nan 0.000 0.468 149 D N 2.107 122.469 120.400 -0.062 0.000 2.420 149 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 149 D C -0.633 175.512 176.300 -0.258 0.000 1.185 149 D CA -0.229 53.643 54.000 -0.214 0.000 0.904 149 D CB 0.528 41.139 40.800 -0.314 0.000 1.102 149 D HN 0.532 nan 8.370 nan 0.000 0.534 150 E N 2.112 122.148 120.200 -0.274 0.000 2.374 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.260 150 E C -1.716 174.680 176.600 -0.340 0.000 1.101 150 E CA -1.625 54.594 56.400 -0.301 0.000 0.907 150 E CB 1.355 30.844 29.700 -0.351 0.000 1.014 150 E HN 0.298 nan 8.360 nan 0.000 0.427 151 P HA 0.136 nan 4.420 nan 0.000 0.251 151 P C 0.302 177.294 177.300 -0.514 0.000 1.198 151 P CA 0.746 63.577 63.100 -0.449 0.000 0.847 151 P CB 0.518 31.902 31.700 -0.527 0.000 1.082 152 H N -1.237 117.698 119.070 -0.224 0.000 2.338 152 H HA 0.342 4.897 4.556 -0.000 0.000 0.291 152 H C 0.419 175.616 175.328 -0.219 0.000 0.989 152 H CA 0.300 56.249 56.048 -0.165 0.000 1.281 152 H CB 0.231 29.927 29.762 -0.110 0.000 1.484 152 H HN 0.054 nan 8.280 nan 0.000 0.576 153 F N -1.553 118.250 119.950 -0.244 0.000 2.685 153 F HA 0.704 5.230 4.527 -0.000 0.000 0.315 153 F C -1.658 174.042 175.800 -0.167 0.000 1.126 153 F CA -1.430 56.419 58.000 -0.252 0.000 0.950 153 F CB 1.351 40.139 39.000 -0.353 0.000 1.360 153 F HN -0.297 nan 8.300 nan 0.000 0.469 154 V N 1.687 121.633 119.914 0.052 0.000 2.808 154 V HA 0.671 4.791 4.120 -0.000 0.000 0.308 154 V C -1.207 174.938 176.094 0.086 0.000 1.099 154 V CA -0.764 61.530 62.300 -0.009 0.000 0.920 154 V CB 2.051 33.843 31.823 -0.051 0.000 1.014 154 V HN 0.800 nan 8.190 nan 0.000 0.425 155 V N 5.515 125.474 119.914 0.074 0.000 2.588 155 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 155 V C -0.336 175.772 176.094 0.022 0.000 1.042 155 V CA -0.410 61.928 62.300 0.065 0.000 0.877 155 V CB 1.792 33.671 31.823 0.094 0.000 0.996 155 V HN 0.875 nan 8.190 nan 0.000 0.425 156 M N 2.731 122.335 119.600 0.007 0.000 2.518 156 M HA 0.806 5.285 4.480 -0.000 0.000 0.300 156 M C 0.288 176.583 176.300 -0.008 0.000 1.175 156 M CA -0.261 55.032 55.300 -0.013 0.000 0.890 156 M CB 2.424 34.992 32.600 -0.052 0.000 1.710 156 M HN 0.981 nan 8.290 nan 0.000 0.453 157 G N 0.899 109.700 108.800 0.003 0.000 2.755 157 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 157 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 157 G C 0.108 175.020 174.900 0.019 0.000 1.427 157 G CA -0.126 44.981 45.100 0.011 0.000 0.873 157 G HN 1.628 nan 8.290 nan 0.000 0.580 158 G N -0.419 108.396 108.800 0.024 0.000 2.564 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.273 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.273 158 G C 0.789 175.703 174.900 0.023 0.000 1.242 158 G CA 1.352 46.466 45.100 0.023 0.000 0.951 158 G HN 2.889 nan 8.290 nan 0.000 0.564 159 T N -2.211 112.355 114.554 0.020 0.000 2.747 159 T HA 0.545 4.895 4.350 -0.000 0.000 0.301 159 T C 1.584 176.296 174.700 0.020 0.000 0.952 159 T CA 0.866 62.978 62.100 0.019 0.000 0.983 159 T CB 0.952 69.830 68.868 0.016 0.000 0.930 159 T HN 1.694 nan 8.240 nan 0.000 0.494 160 T N 0.937 115.506 114.554 0.024 0.000 2.942 160 T HA -0.027 4.322 4.350 -0.000 0.000 0.265 160 T C 1.488 176.205 174.700 0.030 0.000 1.062 160 T CA 0.509 62.626 62.100 0.028 0.000 1.139 160 T CB -0.296 68.591 68.868 0.033 0.000 0.883 160 T HN 0.513 nan 8.240 nan 0.000 0.468 161 E N 2.481 122.697 120.200 0.027 0.000 2.058 161 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 161 E C -0.408 176.203 176.600 0.019 0.000 0.997 161 E CA 1.524 57.940 56.400 0.027 0.000 0.801 161 E CB -1.490 28.224 29.700 0.022 0.000 0.746 161 E HN 0.457 nan 8.360 nan 0.000 0.450 162 P HA -0.146 nan 4.420 nan 0.000 0.217 162 P C 1.015 178.311 177.300 -0.007 0.000 1.148 162 P CA 1.265 64.367 63.100 0.002 0.000 0.828 162 P CB 0.029 31.731 31.700 0.002 0.000 0.783 163 I N -1.490 119.078 120.570 -0.004 0.000 2.494 163 I HA -0.058 4.112 4.170 -0.000 0.000 0.250 163 I C 2.323 178.419 176.117 -0.035 0.000 1.112 163 I CA 0.911 62.197 61.300 -0.022 0.000 1.438 163 I CB -0.865 37.129 38.000 -0.009 0.000 1.111 163 I HN -0.132 nan 8.210 nan 0.000 0.431 164 A N 1.609 124.442 122.820 0.022 0.000 1.902 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 164 A C 2.035 179.639 177.584 0.034 0.000 1.181 164 A CA 1.977 54.068 52.037 0.090 0.000 0.623 164 A CB -0.643 18.445 19.000 0.146 0.000 0.818 164 A HN 0.396 nan 8.150 nan 0.000 0.443 165 N N 0.587 119.296 118.700 0.015 0.000 2.106 165 N HA -0.067 4.672 4.740 -0.000 0.000 0.188 165 N C 1.911 177.399 175.510 -0.037 0.000 1.029 165 N CA 1.640 54.692 53.050 0.004 0.000 0.848 165 N CB -0.797 37.694 38.487 0.007 0.000 1.007 165 N HN 0.437 nan 8.380 nan 0.000 0.423 166 A N 1.382 124.169 122.820 -0.054 0.000 1.927 166 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 166 A C 2.333 179.840 177.584 -0.128 0.000 1.185 166 A CA 1.241 53.234 52.037 -0.075 0.000 0.639 166 A CB -0.834 18.126 19.000 -0.067 0.000 0.820 166 A HN 0.242 nan 8.150 nan 0.000 0.451 167 L N -1.422 119.657 121.223 -0.240 0.000 2.044 167 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 167 L C 2.548 179.215 176.870 -0.338 0.000 1.075 167 L CA 1.565 56.142 54.840 -0.438 0.000 0.747 167 L CB -0.517 40.936 42.059 -1.010 0.000 0.903 167 L HN 0.330 nan 8.230 nan 0.000 0.435 168 K N 0.312 120.584 120.400 -0.213 0.000 2.107 168 K HA -0.278 4.042 4.320 -0.000 0.000 0.211 168 K C 1.972 178.585 176.600 0.023 0.000 1.049 168 K CA 2.400 58.700 56.287 0.022 0.000 0.927 168 K CB -0.128 32.428 32.500 0.094 0.000 0.714 168 K HN 0.554 nan 8.250 nan 0.000 0.452 169 E N -0.317 119.874 120.200 -0.015 0.000 2.140 169 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 169 E C 1.473 178.062 176.600 -0.018 0.000 0.973 169 E CA 1.137 57.532 56.400 -0.009 0.000 0.829 169 E CB 0.051 29.742 29.700 -0.014 0.000 0.781 169 E HN 0.177 nan 8.360 nan 0.000 0.466 170 S N -0.346 115.334 115.700 -0.033 0.000 2.631 170 S HA 0.005 4.474 4.470 -0.000 0.000 0.217 170 S C -0.031 174.565 174.600 -0.007 0.000 0.958 170 S CA -0.725 57.456 58.200 -0.033 0.000 0.920 170 S CB -0.485 62.688 63.200 -0.045 0.000 0.776 170 S HN 0.375 nan 8.310 nan 0.000 0.517 171 Y N 2.687 122.903 120.300 -0.141 0.000 2.383 171 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 171 Y C -0.131 175.714 175.900 -0.091 0.000 0.986 171 Y CA -1.596 56.421 58.100 -0.139 0.000 1.175 171 Y CB 0.370 38.717 38.460 -0.189 0.000 1.152 171 Y HN 0.275 nan 8.280 nan 0.000 0.511 172 A N 6.627 129.078 122.820 -0.615 0.000 2.271 172 A HA 0.404 4.724 4.320 -0.000 0.000 0.317 172 A C -0.463 176.596 177.584 -0.875 0.000 1.245 172 A CA -0.834 50.844 52.037 -0.597 0.000 0.857 172 A CB 0.047 18.880 19.000 -0.280 0.000 1.175 172 A HN 0.837 nan 8.150 nan 0.000 0.512 173 E N 2.155 121.886 120.200 -0.782 0.000 2.338 173 E HA 0.304 4.654 4.350 -0.000 0.000 0.272 173 E C -0.292 176.215 176.600 -0.155 0.000 1.029 173 E CA -0.210 55.933 56.400 -0.429 0.000 0.872 173 E CB 0.100 29.753 29.700 -0.078 0.000 1.015 173 E HN 0.633 nan 8.360 nan 0.000 0.417 174 N N 0.567 119.249 118.700 -0.029 0.000 2.869 174 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 174 N C -0.851 174.669 175.510 0.015 0.000 1.104 174 N CA 0.719 53.776 53.050 0.012 0.000 0.760 174 N CB -1.348 37.135 38.487 -0.007 0.000 1.108 174 N HN 0.752 nan 8.380 nan 0.000 0.555 175 A N 0.161 122.987 122.820 0.009 0.000 2.448 175 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 175 A C 1.109 178.741 177.584 0.080 0.000 1.080 175 A CA 0.471 52.514 52.037 0.009 0.000 0.779 175 A CB 0.232 19.221 19.000 -0.018 0.000 1.026 175 A HN 0.672 nan 8.150 nan 0.000 0.499 176 S N 0.571 116.286 115.700 0.024 0.000 2.617 176 S HA 0.192 4.662 4.470 -0.000 0.000 0.259 176 S C 1.139 175.675 174.600 -0.106 0.000 1.301 176 S CA 0.232 58.443 58.200 0.019 0.000 0.984 176 S CB 0.287 63.481 63.200 -0.011 0.000 0.954 176 S HN 1.223 nan 8.310 nan 0.000 0.572 177 L N 1.359 122.444 121.223 -0.229 0.000 1.976 177 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 177 L C 2.883 179.580 176.870 -0.289 0.000 1.071 177 L CA 2.784 57.311 54.840 -0.522 0.000 0.746 177 L CB -1.632 40.162 42.059 -0.441 0.000 0.890 177 L HN 1.053 nan 8.230 nan 0.000 0.432 178 T N -1.574 112.881 114.554 -0.165 0.000 2.881 178 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 178 T C 1.542 176.188 174.700 -0.090 0.000 1.068 178 T CA 1.612 63.646 62.100 -0.109 0.000 1.131 178 T CB -0.378 68.448 68.868 -0.071 0.000 0.871 178 T HN 0.456 nan 8.240 nan 0.000 0.479 179 D N 1.047 121.395 120.400 -0.088 0.000 2.084 179 D HA 0.074 4.714 4.640 -0.000 0.000 0.199 179 D C 2.507 178.768 176.300 -0.065 0.000 0.981 179 D CA 1.455 55.416 54.000 -0.065 0.000 0.841 179 D CB -0.874 39.893 40.800 -0.054 0.000 0.997 179 D HN 0.492 nan 8.370 nan 0.000 0.454 180 A N 0.989 123.764 122.820 -0.075 0.000 1.948 180 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 180 A C 2.174 179.724 177.584 -0.057 0.000 1.177 180 A CA 1.313 53.325 52.037 -0.042 0.000 0.636 180 A CB -0.803 18.177 19.000 -0.034 0.000 0.815 180 A HN 0.257 nan 8.150 nan 0.000 0.449 181 L N -0.182 120.982 121.223 -0.097 0.000 2.046 181 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 181 L C 2.454 179.295 176.870 -0.049 0.000 1.077 181 L CA 1.964 56.759 54.840 -0.076 0.000 0.747 181 L CB -0.537 41.468 42.059 -0.090 0.000 0.896 181 L HN 0.362 nan 8.230 nan 0.000 0.432 182 R N -0.415 120.056 120.500 -0.048 0.000 2.066 182 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 182 R C 2.296 178.576 176.300 -0.035 0.000 1.131 182 R CA 1.844 57.921 56.100 -0.038 0.000 0.955 182 R CB -0.627 29.651 30.300 -0.037 0.000 0.851 182 R HN 0.403 nan 8.270 nan 0.000 0.432 183 I N 1.086 121.636 120.570 -0.034 0.000 2.185 183 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 183 I C 2.684 178.776 176.117 -0.042 0.000 1.088 183 I CA 1.588 62.868 61.300 -0.032 0.000 1.347 183 I CB -0.559 37.435 38.000 -0.011 0.000 1.041 183 I HN 0.206 nan 8.210 nan 0.000 0.415 184 A N 0.520 123.319 122.820 -0.036 0.000 1.854 184 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 184 A C 2.422 179.986 177.584 -0.032 0.000 1.192 184 A CA 1.581 53.595 52.037 -0.039 0.000 0.611 184 A CB -0.997 17.987 19.000 -0.026 0.000 0.832 184 A HN 0.211 nan 8.150 nan 0.000 0.442 185 V N 0.200 120.100 119.914 -0.025 0.000 2.469 185 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 185 V C 2.996 179.076 176.094 -0.022 0.000 1.064 185 V CA 1.896 64.185 62.300 -0.018 0.000 1.066 185 V CB -1.365 30.448 31.823 -0.016 0.000 0.667 185 V HN 0.628 nan 8.190 nan 0.000 0.461 186 A N 0.358 123.161 122.820 -0.029 0.000 1.835 186 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 186 A C 2.479 180.042 177.584 -0.035 0.000 1.199 186 A CA 2.226 54.245 52.037 -0.030 0.000 0.615 186 A CB -1.093 17.886 19.000 -0.034 0.000 0.838 186 A HN 0.595 nan 8.150 nan 0.000 0.444 187 A N -0.674 122.116 122.820 -0.050 0.000 2.032 187 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 187 A C 2.147 179.707 177.584 -0.040 0.000 1.165 187 A CA 1.583 53.583 52.037 -0.061 0.000 0.645 187 A CB -0.597 18.340 19.000 -0.105 0.000 0.807 187 A HN 0.502 nan 8.150 nan 0.000 0.453 188 L N -1.154 120.052 121.223 -0.029 0.000 2.156 188 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 188 L C 2.787 179.650 176.870 -0.010 0.000 1.095 188 L CA 0.875 55.706 54.840 -0.014 0.000 0.770 188 L CB -0.433 41.623 42.059 -0.006 0.000 0.914 188 L HN 0.437 nan 8.230 nan 0.000 0.439 189 R N 0.375 120.867 120.500 -0.013 0.000 2.103 189 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 189 R C 1.362 177.657 176.300 -0.008 0.000 1.142 189 R CA 0.891 56.986 56.100 -0.010 0.000 0.960 189 R CB -0.687 29.605 30.300 -0.012 0.000 0.858 189 R HN 0.304 nan 8.270 nan 0.000 0.439 206 A N 0.305 123.130 122.820 0.009 0.000 2.470 206 A HA 0.650 4.969 4.320 -0.000 0.000 0.251 206 A C 1.377 178.969 177.584 0.013 0.000 1.245 206 A CA 0.890 52.934 52.037 0.011 0.000 0.932 206 A CB 0.200 19.205 19.000 0.008 0.000 1.037 206 A HN 0.591 nan 8.150 nan 0.000 0.522 207 S N 0.155 115.863 115.700 0.013 0.000 2.582 207 S HA 0.433 4.903 4.470 -0.000 0.000 0.234 207 S C -0.008 174.605 174.600 0.022 0.000 0.961 207 S CA -0.073 58.137 58.200 0.016 0.000 0.953 207 S CB -0.287 62.921 63.200 0.012 0.000 0.800 207 S HN 0.444 nan 8.310 nan 0.000 0.471 208 L N 1.488 122.726 121.223 0.025 0.000 2.362 208 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 208 L C -0.210 176.686 176.870 0.043 0.000 1.002 208 L CA -0.457 54.402 54.840 0.032 0.000 0.818 208 L CB 2.232 44.306 42.059 0.025 0.000 1.298 208 L HN 0.092 nan 8.230 nan 0.000 0.420 209 E N 2.239 122.474 120.200 0.059 0.000 2.129 209 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 209 E C -1.646 175.005 176.600 0.085 0.000 0.900 209 E CA -0.502 55.944 56.400 0.076 0.000 0.755 209 E CB 1.858 31.616 29.700 0.097 0.000 1.117 209 E HN 0.279 nan 8.360 nan 0.000 0.410 210 V N 2.455 122.412 119.914 0.072 0.000 2.769 210 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 210 V C -0.406 175.719 176.094 0.051 0.000 1.061 210 V CA -0.553 61.789 62.300 0.070 0.000 0.931 210 V CB 1.610 33.454 31.823 0.034 0.000 1.010 210 V HN 0.815 nan 8.190 nan 0.000 0.433 211 A N 2.933 125.793 122.820 0.067 0.000 2.610 211 A HA 0.960 5.279 4.320 -0.000 0.000 0.291 211 A C -1.145 176.462 177.584 0.038 0.000 1.086 211 A CA -0.269 51.726 52.037 -0.069 0.000 0.677 211 A CB 2.087 20.958 19.000 -0.216 0.000 1.278 211 A HN 1.776 nan 8.150 nan 0.000 0.414 212 V N -1.684 118.174 119.914 -0.094 0.000 3.078 212 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 212 V C -1.435 174.704 176.094 0.076 0.000 1.138 212 V CA -0.941 61.408 62.300 0.082 0.000 1.007 212 V CB 1.726 33.616 31.823 0.111 0.000 1.045 212 V HN 0.977 nan 8.190 nan 0.000 0.432 213 L N 2.492 123.830 121.223 0.192 0.000 2.280 213 L HA 0.682 5.022 4.340 -0.000 0.000 0.287 213 L C -0.631 176.309 176.870 0.116 0.000 1.023 213 L CA 0.317 55.273 54.840 0.195 0.000 0.819 213 L CB 0.846 43.045 42.059 0.234 0.000 1.212 213 L HN 0.912 nan 8.230 nan 0.000 0.420 214 D N 2.910 123.372 120.400 0.104 0.000 2.329 214 D HA 0.434 5.074 4.640 -0.000 0.000 0.232 214 D C 0.766 177.103 176.300 0.060 0.000 1.088 214 D CA 0.030 54.079 54.000 0.081 0.000 0.835 214 D CB 2.027 42.889 40.800 0.103 0.000 1.078 214 D HN 0.608 nan 8.370 nan 0.000 0.495 215 A N 4.134 126.954 122.820 -0.000 0.000 1.933 215 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 215 A C 1.929 179.536 177.584 0.038 0.000 1.175 215 A CA 1.340 53.372 52.037 -0.007 0.000 0.628 215 A CB -0.458 18.496 19.000 -0.078 0.000 0.814 215 A HN 0.651 nan 8.150 nan 0.000 0.444 216 N N -0.512 118.217 118.700 0.048 0.000 2.166 216 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 216 N C 0.646 176.373 175.510 0.361 0.000 1.019 216 N CA 0.390 53.506 53.050 0.110 0.000 0.856 216 N CB -0.115 38.425 38.487 0.090 0.000 0.993 216 N HN 0.221 nan 8.380 nan 0.000 0.426 217 R N 1.020 121.664 120.500 0.240 0.000 2.585 217 R HA -0.016 4.324 4.340 -0.000 0.000 0.275 217 R C -1.539 174.889 176.300 0.215 0.000 1.018 217 R CA -0.854 55.361 56.100 0.192 0.000 1.072 217 R CB -0.011 30.360 30.300 0.119 0.000 0.953 217 R HN 0.300 nan 8.270 nan 0.000 0.419 218 P HA -0.131 nan 4.420 nan 0.000 0.216 218 P C 0.820 178.078 177.300 -0.070 0.000 1.153 218 P CA 1.285 64.214 63.100 -0.286 0.000 0.848 218 P CB 0.468 31.953 31.700 -0.359 0.000 0.787 219 R N -1.370 119.118 120.500 -0.019 0.000 3.007 219 R HA 0.194 4.534 4.340 -0.000 0.000 0.162 219 R C 0.776 177.083 176.300 0.012 0.000 1.083 219 R CA 0.078 56.180 56.100 0.003 0.000 1.093 219 R CB 0.521 30.808 30.300 -0.021 0.000 1.305 219 R HN 0.028 nan 8.270 nan 0.000 0.511 220 R N 0.783 121.293 120.500 0.016 0.000 2.298 220 R HA 0.295 4.635 4.340 -0.000 0.000 0.310 220 R C 0.336 176.690 176.300 0.090 0.000 1.068 220 R CA 0.311 56.436 56.100 0.042 0.000 0.957 220 R CB 1.455 31.783 30.300 0.047 0.000 1.003 220 R HN 0.291 nan 8.270 nan 0.000 0.454 221 A N 4.073 126.968 122.820 0.125 0.000 2.115 221 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 221 A C 0.444 178.150 177.584 0.203 0.000 1.169 221 A CA -0.123 52.001 52.037 0.146 0.000 0.787 221 A CB 0.192 19.270 19.000 0.131 0.000 0.858 221 A HN 0.627 nan 8.150 nan 0.000 0.474 222 F N 1.229 121.235 119.950 0.093 0.000 2.529 222 F HA 0.502 5.029 4.527 -0.000 0.000 0.365 222 F C 0.664 176.523 175.800 0.099 0.000 1.102 222 F CA 0.315 58.384 58.000 0.114 0.000 1.271 222 F CB 0.370 39.426 39.000 0.094 0.000 1.120 222 F HN 0.132 nan 8.300 nan 0.000 0.579 223 R N 4.626 124.870 120.500 -0.427 0.000 2.707 223 R HA 0.549 4.889 4.340 -0.000 0.000 0.272 223 R C -1.364 174.681 176.300 -0.426 0.000 1.011 223 R CA -0.944 55.013 56.100 -0.237 0.000 0.893 223 R CB 1.824 32.074 30.300 -0.083 0.000 1.233 223 R HN 0.729 nan 8.270 nan 0.000 0.464 224 R N 2.818 123.218 120.500 -0.167 0.000 2.807 224 R HA 0.549 4.889 4.340 -0.000 0.000 0.276 224 R C -0.624 175.654 176.300 -0.036 0.000 0.979 224 R CA -0.892 55.145 56.100 -0.105 0.000 0.928 224 R CB 1.885 32.202 30.300 0.027 0.000 1.191 224 R HN 0.427 nan 8.270 nan 0.000 0.471 225 I N 1.449 122.008 120.570 -0.018 0.000 2.354 225 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 225 I C 0.892 177.016 176.117 0.011 0.000 1.007 225 I CA -0.413 60.883 61.300 -0.005 0.000 1.167 225 I CB 1.875 39.867 38.000 -0.014 0.000 1.320 225 I HN 0.654 nan 8.210 nan 0.000 0.458 226 T N 4.275 118.838 114.554 0.015 0.000 2.777 226 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 226 T C 1.455 176.165 174.700 0.016 0.000 1.040 226 T CA 1.915 64.027 62.100 0.020 0.000 1.141 226 T CB 0.094 68.975 68.868 0.021 0.000 0.868 226 T HN 1.028 nan 8.240 nan 0.000 0.444 227 G N -0.693 108.112 108.800 0.009 0.000 3.382 227 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.214 227 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.214 227 G C 1.365 176.267 174.900 0.004 0.000 1.025 227 G CA 0.582 45.686 45.100 0.007 0.000 0.869 227 G HN 0.368 nan 8.290 nan 0.000 0.458 228 S N 1.393 117.095 115.700 0.004 0.000 2.356 228 S HA 0.121 4.591 4.470 -0.000 0.000 0.223 228 S C 2.713 177.312 174.600 -0.001 0.000 1.032 228 S CA 2.155 60.356 58.200 0.002 0.000 1.005 228 S CB -0.409 62.793 63.200 0.004 0.000 0.867 228 S HN 1.212 nan 8.310 nan 0.000 0.449 229 A N 1.494 124.313 122.820 -0.002 0.000 1.933 229 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 229 A C 2.140 179.717 177.584 -0.012 0.000 1.175 229 A CA 1.060 53.093 52.037 -0.007 0.000 0.628 229 A CB -0.726 18.270 19.000 -0.007 0.000 0.814 229 A HN 0.435 nan 8.150 nan 0.000 0.444 230 L N -1.159 120.059 121.223 -0.008 0.000 2.046 230 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 230 L C 2.917 179.781 176.870 -0.010 0.000 1.077 230 L CA 1.875 56.709 54.840 -0.010 0.000 0.747 230 L CB -0.489 41.569 42.059 -0.003 0.000 0.896 230 L HN 0.580 nan 8.230 nan 0.000 0.432 231 Q N -0.320 119.476 119.800 -0.007 0.000 2.084 231 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 231 Q C 2.253 178.247 176.000 -0.010 0.000 0.978 231 Q CA 1.676 57.475 55.803 -0.007 0.000 0.844 231 Q CB -0.023 28.713 28.738 -0.004 0.000 0.898 231 Q HN 0.524 nan 8.270 nan 0.000 0.426 232 A N 0.358 123.172 122.820 -0.010 0.000 1.933 232 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 232 A C 1.901 179.474 177.584 -0.018 0.000 1.175 232 A CA 0.988 53.017 52.037 -0.012 0.000 0.628 232 A CB -0.438 18.556 19.000 -0.011 0.000 0.814 232 A HN 0.436 nan 8.150 nan 0.000 0.444 233 L N -0.779 120.431 121.223 -0.023 0.000 2.375 233 L HA 0.083 4.423 4.340 -0.000 0.000 0.215 233 L C 2.008 178.860 176.870 -0.030 0.000 1.108 233 L CA 0.422 55.243 54.840 -0.032 0.000 0.830 233 L CB -0.297 41.736 42.059 -0.044 0.000 0.959 233 L HN 0.382 nan 8.230 nan 0.000 0.457 234 L N -0.401 120.809 121.223 -0.022 0.000 2.395 234 L HA 0.006 4.346 4.340 -0.000 0.000 0.218 234 L C 0.730 177.589 176.870 -0.018 0.000 1.130 234 L CA 0.242 55.070 54.840 -0.019 0.000 0.826 234 L CB -0.120 41.931 42.059 -0.013 0.000 0.941 234 L HN 0.151 nan 8.230 nan 0.000 0.451 235 V N 0.000 119.904 119.914 -0.017 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 235 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556