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 3abq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLKTTLFGN VYQFKDVKEV LAKANELRSG DVLAGVAAAS SQERVAAKQV DATA SEQUENCE LSEMTVADIR NNPVIAYEDD CVTRLIQDDV NETAYNQIKN WSISELREYV DATA SEQUENCE LSDETSVDDI AFTRKGLTSE VVAAVAKICS NADLIYGAKK MPVIKKANTT DATA SEQUENCE IGIPGTFSAR LQPNDTRDDV QSIAAQIYEG LSFGVGDAVI GVNPVTDDVE DATA SEQUENCE NLSRVLDTIY GVIDKFNIPT QGCVLAHVTT QIEAIRRGAP GGLIFQSICG DATA SEQUENCE SEKGLKEFGV ELAMLDEARA VGAEFNRIAG ENCLYFETGQ GSALSAGANF DATA SEQUENCE GADQVTMEAR NYGLARHYDP FIVNTVVGFI GPEYLYNDRQ IIRAGLEDHF DATA SEQUENCE MGKLSGISMG CDCCYTNHAD ADQNLNENLM ILLATAGCNY IMGMPLGDDI DATA SEQUENCE MLNYQTTAFH DTATVRQLLN LRPSPEFERW LESMGIMANG RLTKRAGDPS DATA SEQUENCE LFF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.620 32.600 0.032 0.000 1.302 2 K N 1.497 121.923 120.400 0.045 0.000 2.185 2 K HA 0.537 4.857 4.320 -0.000 0.000 0.269 2 K C -0.651 176.000 176.600 0.085 0.000 0.987 2 K CA -0.750 55.573 56.287 0.059 0.000 0.865 2 K CB 1.737 34.270 32.500 0.056 0.000 1.090 2 K HN 0.583 nan 8.250 nan 0.000 0.450 3 L N 2.882 124.171 121.223 0.111 0.000 2.928 3 L HA 0.248 4.588 4.340 -0.000 0.000 0.246 3 L C -0.129 176.905 176.870 0.273 0.000 1.239 3 L CA 0.471 55.421 54.840 0.184 0.000 1.035 3 L CB -0.796 41.360 42.059 0.161 0.000 1.360 3 L HN 0.600 nan 8.230 nan 0.000 0.529 4 K N -0.541 119.982 120.400 0.205 0.000 2.525 4 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 4 K C -1.052 175.638 176.600 0.150 0.000 0.934 4 K CA -0.206 56.176 56.287 0.159 0.000 0.802 4 K CB 2.712 35.258 32.500 0.075 0.000 1.295 4 K HN -0.099 nan 8.250 nan 0.000 0.433 5 T N 0.818 115.471 114.554 0.165 0.000 2.883 5 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 5 T C -1.342 173.438 174.700 0.133 0.000 1.117 5 T CA -0.355 61.819 62.100 0.123 0.000 1.006 5 T CB 1.736 70.670 68.868 0.109 0.000 1.191 5 T HN 0.496 nan 8.240 nan 0.000 0.508 6 T N 3.150 117.757 114.554 0.087 0.000 2.771 6 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 6 T C -1.216 173.519 174.700 0.058 0.000 0.982 6 T CA -0.451 61.709 62.100 0.101 0.000 0.978 6 T CB 0.883 69.782 68.868 0.051 0.000 0.930 6 T HN 0.409 nan 8.240 nan 0.000 0.447 7 L N 4.476 125.782 121.223 0.139 0.000 2.406 7 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 7 L C -0.456 176.474 176.870 0.101 0.000 0.980 7 L CA -0.517 54.293 54.840 -0.050 0.000 0.831 7 L CB 0.210 42.158 42.059 -0.185 0.000 1.253 7 L HN 0.812 nan 8.230 nan 0.000 0.406 8 F N 5.296 125.297 119.950 0.084 0.000 3.067 8 F HA -0.158 4.369 4.527 -0.000 0.000 0.279 8 F C 1.597 177.440 175.800 0.072 0.000 0.945 8 F CA 1.118 59.161 58.000 0.071 0.000 0.948 8 F CB -1.546 37.497 39.000 0.071 0.000 0.898 8 F HN 0.934 nan 8.300 nan 0.000 0.746 9 G N -1.181 107.718 108.800 0.166 0.000 2.253 9 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 9 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 9 G C 0.071 175.026 174.900 0.092 0.000 0.998 9 G CA 0.161 45.328 45.100 0.111 0.000 0.621 9 G HN 0.447 nan 8.290 nan 0.000 0.524 10 N N 0.342 119.126 118.700 0.140 0.000 2.430 10 N HA 0.533 5.273 4.740 -0.000 0.000 0.292 10 N C 0.054 175.587 175.510 0.039 0.000 1.051 10 N CA -0.260 52.820 53.050 0.049 0.000 0.917 10 N CB 2.053 40.553 38.487 0.021 0.000 1.164 10 N HN 0.130 nan 8.380 nan 0.000 0.484 11 V N 2.917 122.774 119.914 -0.095 0.000 2.461 11 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 11 V C -0.667 175.279 176.094 -0.247 0.000 1.047 11 V CA -0.264 61.995 62.300 -0.067 0.000 0.955 11 V CB -0.282 31.500 31.823 -0.068 0.000 0.988 11 V HN 0.469 nan 8.190 nan 0.000 0.471 12 Y N 3.528 123.757 120.300 -0.118 0.000 2.402 12 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 12 Y C 0.236 175.853 175.900 -0.472 0.000 0.960 12 Y CA -0.434 57.504 58.100 -0.271 0.000 1.228 12 Y CB 1.537 39.891 38.460 -0.176 0.000 1.120 12 Y HN 0.612 nan 8.280 nan 0.000 0.491 13 Q N 2.842 122.363 119.800 -0.464 0.000 2.274 13 Q HA 0.670 5.010 4.340 -0.000 0.000 0.260 13 Q C -1.814 173.804 176.000 -0.636 0.000 0.974 13 Q CA -0.373 55.197 55.803 -0.387 0.000 0.876 13 Q CB 1.016 29.644 28.738 -0.183 0.000 1.297 13 Q HN 0.528 nan 8.270 nan 0.000 0.446 14 F N 1.284 121.266 119.950 0.054 0.000 2.577 14 F HA 0.417 4.944 4.527 -0.000 0.000 0.318 14 F C 0.937 176.757 175.800 0.034 0.000 1.065 14 F CA -0.966 57.062 58.000 0.047 0.000 0.929 14 F CB 1.634 40.664 39.000 0.050 0.000 1.237 14 F HN 0.565 nan 8.300 nan 0.000 0.468 15 K N -0.061 120.469 120.400 0.217 0.000 2.098 15 K HA 0.016 4.335 4.320 -0.000 0.000 0.203 15 K C -0.732 175.933 176.600 0.109 0.000 1.051 15 K CA 1.370 57.730 56.287 0.122 0.000 0.957 15 K CB 0.170 32.725 32.500 0.092 0.000 0.738 15 K HN 0.847 nan 8.250 nan 0.000 0.447 16 D N -3.238 117.232 120.400 0.116 0.000 2.665 16 D HA 0.048 4.688 4.640 -0.000 0.000 0.287 16 D C 0.588 176.918 176.300 0.050 0.000 1.266 16 D CA -0.724 53.320 54.000 0.072 0.000 0.830 16 D CB 0.989 41.820 40.800 0.052 0.000 1.356 16 D HN -0.242 nan 8.370 nan 0.000 0.437 17 V N 0.092 120.021 119.914 0.026 0.000 2.282 17 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 17 V C 2.458 178.545 176.094 -0.012 0.000 1.057 17 V CA 2.403 64.703 62.300 0.000 0.000 1.032 17 V CB -0.717 31.108 31.823 0.004 0.000 0.645 17 V HN 0.688 nan 8.190 nan 0.000 0.447 18 K N -0.149 120.254 120.400 0.006 0.000 2.074 18 K HA -0.288 4.032 4.320 -0.000 0.000 0.209 18 K C 2.265 178.867 176.600 0.004 0.000 1.048 18 K CA 2.217 58.509 56.287 0.008 0.000 0.926 18 K CB -0.169 32.346 32.500 0.025 0.000 0.713 18 K HN 0.633 nan 8.250 nan 0.000 0.444 19 E N -0.126 120.086 120.200 0.020 0.000 2.047 19 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 19 E C 1.851 178.405 176.600 -0.077 0.000 0.987 19 E CA 1.266 57.687 56.400 0.034 0.000 0.799 19 E CB 0.132 29.910 29.700 0.130 0.000 0.752 19 E HN 0.132 nan 8.360 nan 0.000 0.449 20 V N 1.688 121.490 119.914 -0.187 0.000 2.255 20 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 20 V C 2.578 178.531 176.094 -0.236 0.000 1.051 20 V CA 1.759 63.813 62.300 -0.411 0.000 1.018 20 V CB -0.613 31.001 31.823 -0.348 0.000 0.641 20 V HN 0.358 nan 8.190 nan 0.000 0.445 21 L N -0.042 121.107 121.223 -0.122 0.000 2.013 21 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 21 L C 2.721 179.559 176.870 -0.054 0.000 1.073 21 L CA 1.885 56.684 54.840 -0.069 0.000 0.753 21 L CB -0.803 41.235 42.059 -0.034 0.000 0.890 21 L HN 0.408 nan 8.230 nan 0.000 0.432 22 A N -0.091 122.704 122.820 -0.041 0.000 1.855 22 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 22 A C 2.260 179.836 177.584 -0.014 0.000 1.191 22 A CA 1.561 53.590 52.037 -0.012 0.000 0.613 22 A CB -0.316 18.690 19.000 0.011 0.000 0.829 22 A HN 0.321 nan 8.150 nan 0.000 0.442 23 K N -0.217 120.162 120.400 -0.035 0.000 2.366 23 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 23 K C 1.924 178.503 176.600 -0.036 0.000 1.044 23 K CA 0.636 56.919 56.287 -0.006 0.000 0.973 23 K CB -0.140 32.389 32.500 0.048 0.000 0.767 23 K HN 0.434 nan 8.250 nan 0.000 0.475 24 A N 1.454 124.224 122.820 -0.084 0.000 2.066 24 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 24 A C 0.606 178.172 177.584 -0.030 0.000 1.157 24 A CA 0.387 52.380 52.037 -0.072 0.000 0.670 24 A CB -0.243 18.700 19.000 -0.095 0.000 0.804 24 A HN 0.200 nan 8.150 nan 0.000 0.453 25 N N 2.060 120.752 118.700 -0.014 0.000 2.356 25 N HA 0.021 4.761 4.740 -0.000 0.000 0.252 25 N C -0.050 175.466 175.510 0.011 0.000 1.241 25 N CA 0.302 53.355 53.050 0.005 0.000 0.861 25 N CB 0.254 38.751 38.487 0.017 0.000 1.075 25 N HN 0.307 nan 8.380 nan 0.000 0.461 26 E N 0.887 121.095 120.200 0.015 0.000 2.467 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.264 26 E C 0.111 176.729 176.600 0.029 0.000 1.020 26 E CA -0.317 56.095 56.400 0.020 0.000 0.945 26 E CB 0.434 30.147 29.700 0.022 0.000 0.942 26 E HN 0.338 nan 8.360 nan 0.000 0.449 27 L N 4.236 125.476 121.223 0.028 0.000 2.559 27 L HA -0.066 4.274 4.340 -0.000 0.000 0.274 27 L C 0.529 177.423 176.870 0.041 0.000 1.205 27 L CA 0.960 55.818 54.840 0.030 0.000 0.907 27 L CB 0.015 42.087 42.059 0.020 0.000 1.153 27 L HN 0.509 nan 8.230 nan 0.000 0.490 28 R N 1.751 122.281 120.500 0.049 0.000 2.774 28 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 28 R C 0.473 176.816 176.300 0.072 0.000 1.000 28 R CA -0.096 56.046 56.100 0.071 0.000 0.906 28 R CB 0.919 31.273 30.300 0.089 0.000 1.227 28 R HN 0.568 nan 8.270 nan 0.000 0.468 29 S N 0.607 116.362 115.700 0.092 0.000 2.402 29 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 29 S C 1.850 176.511 174.600 0.103 0.000 1.021 29 S CA 0.997 59.243 58.200 0.077 0.000 0.974 29 S CB -0.476 62.794 63.200 0.118 0.000 0.800 29 S HN 0.826 nan 8.310 nan 0.000 0.484 30 G N 1.735 110.634 108.800 0.164 0.000 2.408 30 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 30 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 30 G C 1.125 176.114 174.900 0.149 0.000 1.150 30 G CA 0.938 46.183 45.100 0.242 0.000 0.776 30 G HN 0.478 nan 8.290 nan 0.000 0.542 31 D N 0.110 120.571 120.400 0.101 0.000 2.144 31 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 31 D C 2.759 179.096 176.300 0.060 0.000 0.978 31 D CA 0.456 54.498 54.000 0.070 0.000 0.833 31 D CB -0.266 40.567 40.800 0.055 0.000 0.961 31 D HN 0.192 nan 8.370 nan 0.000 0.470 32 V N 0.946 120.893 119.914 0.055 0.000 2.358 32 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 32 V C 2.436 178.556 176.094 0.042 0.000 1.047 32 V CA 1.041 63.364 62.300 0.038 0.000 1.035 32 V CB -0.420 31.413 31.823 0.018 0.000 0.658 32 V HN 0.155 nan 8.190 nan 0.000 0.452 33 L N 1.040 122.298 121.223 0.057 0.000 2.083 33 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 33 L C 2.321 179.231 176.870 0.067 0.000 1.083 33 L CA 2.368 57.244 54.840 0.061 0.000 0.752 33 L CB -0.785 41.322 42.059 0.081 0.000 0.899 33 L HN 0.214 nan 8.230 nan 0.000 0.433 34 A N -0.962 121.904 122.820 0.077 0.000 2.119 34 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 34 A C 1.832 179.442 177.584 0.042 0.000 1.153 34 A CA 0.854 52.926 52.037 0.058 0.000 0.692 34 A CB -0.951 18.081 19.000 0.054 0.000 0.799 34 A HN 0.948 nan 8.150 nan 0.000 0.458 35 G N -1.694 107.132 108.800 0.043 0.000 2.136 35 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 35 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 35 G C 0.847 175.774 174.900 0.044 0.000 0.989 35 G CA 0.851 45.975 45.100 0.039 0.000 0.682 35 G HN 1.655 nan 8.290 nan 0.000 0.522 36 V N -3.259 116.683 119.914 0.047 0.000 3.528 36 V HA 0.800 4.920 4.120 -0.000 0.000 0.294 36 V C 1.336 177.463 176.094 0.056 0.000 1.404 36 V CA 0.906 63.237 62.300 0.051 0.000 1.065 36 V CB 0.072 31.921 31.823 0.043 0.000 0.904 36 V HN 1.594 nan 8.190 nan 0.000 0.435 37 A N 1.211 124.064 122.820 0.054 0.000 2.346 37 A HA 0.795 5.115 4.320 -0.000 0.000 0.252 37 A C 0.866 178.493 177.584 0.072 0.000 1.089 37 A CA 0.298 52.368 52.037 0.055 0.000 0.797 37 A CB 0.176 19.203 19.000 0.046 0.000 1.047 37 A HN 1.324 nan 8.150 nan 0.000 0.494 38 A N -0.185 122.681 122.820 0.077 0.000 2.466 38 A HA 0.476 4.796 4.320 -0.000 0.000 0.238 38 A C 1.351 178.989 177.584 0.090 0.000 1.074 38 A CA 0.367 52.468 52.037 0.107 0.000 0.774 38 A CB -0.195 18.867 19.000 0.102 0.000 1.015 38 A HN 1.961 nan 8.150 nan 0.000 0.498 39 A N 0.804 123.687 122.820 0.106 0.000 2.072 39 A HA 0.425 4.745 4.320 -0.000 0.000 0.216 39 A C 1.125 178.753 177.584 0.074 0.000 1.156 39 A CA 1.387 53.472 52.037 0.080 0.000 0.701 39 A CB -0.501 18.547 19.000 0.081 0.000 0.816 39 A HN 1.976 nan 8.150 nan 0.000 0.458 40 S N -3.705 112.049 115.700 0.090 0.000 2.661 40 S HA 0.409 4.879 4.470 -0.000 0.000 0.268 40 S C 0.515 175.158 174.600 0.071 0.000 1.162 40 S CA 0.276 58.522 58.200 0.077 0.000 0.817 40 S CB 0.681 63.937 63.200 0.094 0.000 1.141 40 S HN 0.003 nan 8.310 nan 0.000 0.477 41 S N 0.404 116.137 115.700 0.056 0.000 2.383 41 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 41 S C 1.800 176.423 174.600 0.038 0.000 1.026 41 S CA 1.771 59.996 58.200 0.042 0.000 0.981 41 S CB -0.595 62.626 63.200 0.036 0.000 0.818 41 S HN 0.675 nan 8.310 nan 0.000 0.472 42 Q N 1.188 121.023 119.800 0.057 0.000 2.061 42 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 42 Q C 2.157 178.068 176.000 -0.149 0.000 0.984 42 Q CA 1.582 57.390 55.803 0.008 0.000 0.846 42 Q CB -0.220 28.604 28.738 0.143 0.000 0.902 42 Q HN 0.616 nan 8.270 nan 0.000 0.421 43 E N 0.264 120.488 120.200 0.040 0.000 2.150 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 43 E C 2.016 178.688 176.600 0.120 0.000 0.985 43 E CA 0.653 57.130 56.400 0.128 0.000 0.814 43 E CB 0.054 29.938 29.700 0.307 0.000 0.752 43 E HN 0.213 nan 8.360 nan 0.000 0.466 44 R N 0.072 120.610 120.500 0.063 0.000 2.073 44 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 44 R C 2.208 178.501 176.300 -0.013 0.000 1.134 44 R CA 1.590 57.709 56.100 0.031 0.000 0.952 44 R CB -0.194 30.121 30.300 0.025 0.000 0.850 44 R HN 0.088 nan 8.270 nan 0.000 0.433 45 V N 1.192 121.084 119.914 -0.037 0.000 2.358 45 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 45 V C 2.505 178.547 176.094 -0.087 0.000 1.047 45 V CA 1.830 64.094 62.300 -0.061 0.000 1.035 45 V CB -0.725 31.063 31.823 -0.058 0.000 0.658 45 V HN 0.573 nan 8.190 nan 0.000 0.452 46 A N 0.153 122.891 122.820 -0.138 0.000 1.908 46 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 46 A C 2.444 180.082 177.584 0.090 0.000 1.181 46 A CA 2.232 54.220 52.037 -0.081 0.000 0.627 46 A CB -0.822 18.004 19.000 -0.290 0.000 0.818 46 A HN 0.574 nan 8.150 nan 0.000 0.445 47 A N -0.261 122.586 122.820 0.045 0.000 1.902 47 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 47 A C 2.113 179.574 177.584 -0.206 0.000 1.181 47 A CA 1.853 53.691 52.037 -0.331 0.000 0.623 47 A CB -0.471 18.300 19.000 -0.381 0.000 0.818 47 A HN 0.550 nan 8.150 nan 0.000 0.443 48 K N -0.779 119.557 120.400 -0.108 0.000 2.063 48 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 48 K C 2.433 178.997 176.600 -0.061 0.000 1.048 48 K CA 1.771 58.012 56.287 -0.076 0.000 0.928 48 K CB -0.187 32.282 32.500 -0.053 0.000 0.713 48 K HN 0.712 nan 8.250 nan 0.000 0.442 49 Q N 0.906 120.676 119.800 -0.050 0.000 2.046 49 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 49 Q C 2.093 178.084 176.000 -0.016 0.000 0.975 49 Q CA 1.312 57.096 55.803 -0.032 0.000 0.836 49 Q CB 0.091 28.808 28.738 -0.035 0.000 0.896 49 Q HN 0.090 nan 8.270 nan 0.000 0.428 50 V N 1.401 121.313 119.914 -0.003 0.000 2.282 50 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 50 V C 2.393 178.469 176.094 -0.030 0.000 1.057 50 V CA 1.753 64.059 62.300 0.010 0.000 1.032 50 V CB -0.684 31.160 31.823 0.036 0.000 0.645 50 V HN 0.432 nan 8.190 nan 0.000 0.447 51 L N 1.120 122.298 121.223 -0.076 0.000 2.017 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 51 L C 2.739 179.599 176.870 -0.018 0.000 1.073 51 L CA 2.559 57.365 54.840 -0.058 0.000 0.745 51 L CB -0.894 41.118 42.059 -0.078 0.000 0.894 51 L HN 0.524 nan 8.230 nan 0.000 0.432 52 S N -1.593 114.097 115.700 -0.017 0.000 2.419 52 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 52 S C 1.707 176.312 174.600 0.008 0.000 1.019 52 S CA 1.212 59.411 58.200 -0.000 0.000 0.982 52 S CB -0.531 62.663 63.200 -0.009 0.000 0.789 52 S HN 0.568 nan 8.310 nan 0.000 0.490 53 E N 0.471 120.674 120.200 0.006 0.000 2.447 53 E HA 0.295 4.645 4.350 -0.000 0.000 0.195 53 E C 0.452 177.065 176.600 0.022 0.000 1.028 53 E CA 0.035 56.443 56.400 0.013 0.000 0.876 53 E CB -0.089 29.619 29.700 0.013 0.000 0.885 53 E HN 0.653 nan 8.360 nan 0.000 0.500 54 M N 1.110 120.723 119.600 0.022 0.000 2.240 54 M HA 0.022 4.502 4.480 -0.000 0.000 0.333 54 M C 0.865 177.190 176.300 0.042 0.000 1.110 54 M CA 0.168 55.485 55.300 0.028 0.000 1.173 54 M CB 0.667 33.278 32.600 0.020 0.000 1.458 54 M HN -0.118 nan 8.290 nan 0.000 0.458 55 T N -1.098 113.483 114.554 0.045 0.000 2.847 55 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 55 T C 1.102 175.837 174.700 0.058 0.000 0.984 55 T CA -1.135 60.998 62.100 0.057 0.000 0.988 55 T CB 0.921 69.814 68.868 0.042 0.000 1.040 55 T HN 0.416 nan 8.240 nan 0.000 0.528 56 V N 1.599 121.548 119.914 0.058 0.000 2.324 56 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 56 V C 3.078 179.230 176.094 0.097 0.000 1.060 56 V CA 2.498 64.829 62.300 0.053 0.000 1.042 56 V CB -1.618 30.188 31.823 -0.028 0.000 0.650 56 V HN 1.084 nan 8.190 nan 0.000 0.450 57 A N -0.374 122.486 122.820 0.066 0.000 1.933 57 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 57 A C 2.006 179.652 177.584 0.103 0.000 1.175 57 A CA 1.966 54.090 52.037 0.146 0.000 0.628 57 A CB -0.600 18.444 19.000 0.073 0.000 0.814 57 A HN 0.557 nan 8.150 nan 0.000 0.444 58 D N 0.149 120.587 120.400 0.063 0.000 2.123 58 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 58 D C 1.884 178.208 176.300 0.039 0.000 0.992 58 D CA 1.309 55.335 54.000 0.045 0.000 0.833 58 D CB -0.223 40.599 40.800 0.036 0.000 0.954 58 D HN 0.403 nan 8.370 nan 0.000 0.455 59 I N 0.441 121.038 120.570 0.045 0.000 2.333 59 I HA -0.085 4.085 4.170 -0.000 0.000 0.246 59 I C 2.414 178.547 176.117 0.027 0.000 1.106 59 I CA 0.462 61.781 61.300 0.032 0.000 1.411 59 I CB -0.899 37.123 38.000 0.036 0.000 1.082 59 I HN -0.008 nan 8.210 nan 0.000 0.420 60 R N 1.783 122.313 120.500 0.051 0.000 2.091 60 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 60 R C 1.426 177.707 176.300 -0.031 0.000 1.136 60 R CA 1.437 57.544 56.100 0.012 0.000 0.959 60 R CB -0.246 30.088 30.300 0.057 0.000 0.856 60 R HN 0.375 nan 8.270 nan 0.000 0.437 61 N N 0.968 119.666 118.700 -0.003 0.000 2.461 61 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 61 N C -0.400 175.100 175.510 -0.018 0.000 1.134 61 N CA 0.409 53.445 53.050 -0.024 0.000 0.878 61 N CB 0.131 38.617 38.487 -0.001 0.000 0.972 61 N HN 0.179 nan 8.380 nan 0.000 0.456 62 N N 1.242 119.937 118.700 -0.008 0.000 2.813 62 N HA 0.202 4.942 4.740 -0.000 0.000 0.282 62 N C -2.725 172.778 175.510 -0.012 0.000 1.748 62 N CA -0.864 52.181 53.050 -0.007 0.000 0.860 62 N CB 1.620 40.108 38.487 0.002 0.000 1.204 62 N HN 0.135 nan 8.380 nan 0.000 0.490 63 P HA 0.015 nan 4.420 nan 0.000 0.271 63 P C 1.485 178.765 177.300 -0.034 0.000 1.218 63 P CA -0.264 62.820 63.100 -0.027 0.000 0.780 63 P CB 1.231 32.913 31.700 -0.030 0.000 0.901 64 V N 0.318 120.211 119.914 -0.034 0.000 2.759 64 V HA -0.042 4.078 4.120 -0.000 0.000 0.256 64 V C 1.009 177.068 176.094 -0.060 0.000 1.080 64 V CA 1.216 63.500 62.300 -0.025 0.000 1.101 64 V CB -1.167 30.654 31.823 -0.005 0.000 0.698 64 V HN 0.304 nan 8.190 nan 0.000 0.477 65 I N 0.926 121.429 120.570 -0.113 0.000 2.447 65 I HA 0.724 4.894 4.170 -0.000 0.000 0.287 65 I C 0.368 176.380 176.117 -0.176 0.000 1.023 65 I CA -0.680 60.484 61.300 -0.227 0.000 1.083 65 I CB 1.556 39.336 38.000 -0.366 0.000 1.245 65 I HN 0.096 nan 8.210 nan 0.000 0.434 66 A N 4.573 127.297 122.820 -0.161 0.000 2.483 66 A HA 0.056 4.376 4.320 -0.000 0.000 0.238 66 A C 0.837 178.390 177.584 -0.052 0.000 1.070 66 A CA 0.240 52.232 52.037 -0.075 0.000 0.770 66 A CB 0.001 18.966 19.000 -0.059 0.000 1.008 66 A HN 0.838 nan 8.150 nan 0.000 0.497 67 Y N 1.085 121.319 120.300 -0.110 0.000 2.040 67 Y HA -0.317 4.233 4.550 -0.000 0.000 0.275 67 Y C 2.494 178.334 175.900 -0.099 0.000 1.171 67 Y CA 2.891 60.929 58.100 -0.103 0.000 1.123 67 Y CB 0.030 38.436 38.460 -0.090 0.000 0.963 67 Y HN 0.821 nan 8.280 nan 0.000 0.493 68 E N -0.923 119.330 120.200 0.087 0.000 2.409 68 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 68 E C 0.790 177.334 176.600 -0.093 0.000 1.024 68 E CA 1.453 57.855 56.400 0.004 0.000 0.861 68 E CB -0.293 29.440 29.700 0.055 0.000 0.788 68 E HN 0.578 nan 8.360 nan 0.000 0.521 69 D N 0.632 120.955 120.400 -0.128 0.000 2.392 69 D HA 0.090 4.730 4.640 -0.000 0.000 0.206 69 D C -0.483 175.695 176.300 -0.203 0.000 1.046 69 D CA 0.412 54.316 54.000 -0.160 0.000 0.865 69 D CB 0.393 41.076 40.800 -0.196 0.000 0.969 69 D HN 0.173 nan 8.370 nan 0.000 0.509 70 D N -0.742 119.518 120.400 -0.232 0.000 2.855 70 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 70 D C 1.207 177.353 176.300 -0.256 0.000 1.277 70 D CA -0.551 53.309 54.000 -0.233 0.000 0.918 70 D CB 1.187 41.837 40.800 -0.250 0.000 1.462 70 D HN -0.017 nan 8.370 nan 0.000 0.559 71 C N 1.946 121.120 119.300 -0.210 0.000 2.448 71 C HA 0.056 4.516 4.460 -0.000 0.000 0.280 71 C C 2.037 176.902 174.990 -0.208 0.000 1.398 71 C CA 0.112 59.001 59.018 -0.216 0.000 1.774 71 C CB -1.119 26.529 27.740 -0.153 0.000 1.888 71 C HN 0.510 nan 8.230 nan 0.000 0.519 72 V N 1.746 121.554 119.914 -0.177 0.000 2.323 72 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 72 V C 2.920 178.915 176.094 -0.164 0.000 1.041 72 V CA 2.624 64.829 62.300 -0.158 0.000 1.025 72 V CB -1.331 30.411 31.823 -0.134 0.000 0.656 72 V HN 0.602 nan 8.190 nan 0.000 0.451 73 T N -0.017 114.432 114.554 -0.175 0.000 2.665 73 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 73 T C 2.073 176.671 174.700 -0.170 0.000 1.035 73 T CA 1.771 63.781 62.100 -0.149 0.000 1.151 73 T CB -0.278 68.503 68.868 -0.145 0.000 0.862 73 T HN 0.407 nan 8.240 nan 0.000 0.438 74 R N 0.160 120.444 120.500 -0.359 0.000 2.083 74 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 74 R C 2.442 178.622 176.300 -0.199 0.000 1.137 74 R CA 1.139 56.942 56.100 -0.495 0.000 0.951 74 R CB -0.711 29.151 30.300 -0.729 0.000 0.851 74 R HN 0.246 nan 8.270 nan 0.000 0.434 75 L N 1.065 122.158 121.223 -0.217 0.000 2.046 75 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 75 L C 2.098 178.881 176.870 -0.146 0.000 1.077 75 L CA 1.603 56.306 54.840 -0.228 0.000 0.747 75 L CB -0.203 41.675 42.059 -0.301 0.000 0.896 75 L HN 0.136 nan 8.230 nan 0.000 0.432 76 I N -1.324 119.181 120.570 -0.109 0.000 2.202 76 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 76 I C 2.405 178.496 176.117 -0.043 0.000 1.091 76 I CA 0.817 62.078 61.300 -0.065 0.000 1.368 76 I CB -0.327 37.636 38.000 -0.062 0.000 1.058 76 I HN 0.330 nan 8.210 nan 0.000 0.410 77 Q N 0.333 120.125 119.800 -0.014 0.000 2.119 77 Q HA -0.190 4.149 4.340 -0.000 0.000 0.201 77 Q C 1.588 177.584 176.000 -0.007 0.000 0.972 77 Q CA 1.334 57.137 55.803 0.001 0.000 0.847 77 Q CB -0.374 28.434 28.738 0.117 0.000 0.903 77 Q HN 0.493 nan 8.270 nan 0.000 0.433 78 D N 0.575 120.995 120.400 0.033 0.000 2.312 78 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 78 D C 0.642 176.940 176.300 -0.003 0.000 0.964 78 D CA 0.625 54.638 54.000 0.022 0.000 0.877 78 D CB 0.025 40.846 40.800 0.035 0.000 0.924 78 D HN 0.142 nan 8.370 nan 0.000 0.515 79 D N -0.330 120.064 120.400 -0.010 0.000 2.339 79 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 79 D C 0.128 176.410 176.300 -0.029 0.000 1.050 79 D CA 0.007 54.010 54.000 0.005 0.000 0.856 79 D CB 0.601 41.424 40.800 0.038 0.000 0.922 79 D HN -0.039 nan 8.370 nan 0.000 0.518 80 V N 2.121 122.000 119.914 -0.059 0.000 2.599 80 V HA -0.063 4.057 4.120 -0.000 0.000 0.300 80 V C 0.851 176.899 176.094 -0.077 0.000 1.034 80 V CA -0.348 61.898 62.300 -0.091 0.000 1.115 80 V CB 0.660 32.388 31.823 -0.158 0.000 0.934 80 V HN 0.154 nan 8.190 nan 0.000 0.485 81 N N 4.773 123.422 118.700 -0.087 0.000 2.399 81 N HA 0.029 4.769 4.740 -0.000 0.000 0.259 81 N C 0.979 176.455 175.510 -0.057 0.000 1.160 81 N CA -0.194 52.810 53.050 -0.075 0.000 0.946 81 N CB 1.034 39.443 38.487 -0.131 0.000 1.156 81 N HN 0.595 nan 8.380 nan 0.000 0.489 82 E N 2.182 122.373 120.200 -0.016 0.000 2.274 82 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 82 E C 1.093 177.736 176.600 0.071 0.000 0.996 82 E CA 0.921 57.343 56.400 0.037 0.000 0.840 82 E CB -0.017 29.690 29.700 0.012 0.000 0.772 82 E HN 0.599 nan 8.360 nan 0.000 0.491 83 T N 1.088 115.672 114.554 0.050 0.000 2.737 83 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 83 T C 1.947 176.672 174.700 0.042 0.000 1.038 83 T CA 1.394 63.545 62.100 0.085 0.000 1.144 83 T CB -0.109 68.861 68.868 0.171 0.000 0.866 83 T HN 0.273 nan 8.240 nan 0.000 0.434 84 A N 0.480 123.219 122.820 -0.134 0.000 1.930 84 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 84 A C 2.081 179.484 177.584 -0.302 0.000 1.175 84 A CA 1.508 53.253 52.037 -0.486 0.000 0.627 84 A CB -0.985 17.354 19.000 -1.103 0.000 0.815 84 A HN 0.604 nan 8.150 nan 0.000 0.443 85 Y N 1.484 121.612 120.300 -0.286 0.000 2.145 85 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 85 Y C 2.133 177.901 175.900 -0.221 0.000 1.145 85 Y CA 2.157 60.110 58.100 -0.244 0.000 1.148 85 Y CB -0.362 37.995 38.460 -0.173 0.000 0.981 85 Y HN 0.313 nan 8.280 nan 0.000 0.507 86 N N 0.502 119.068 118.700 -0.223 0.000 2.205 86 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 86 N C 1.719 177.047 175.510 -0.305 0.000 1.015 86 N CA 1.691 54.578 53.050 -0.271 0.000 0.862 86 N CB -0.391 38.054 38.487 -0.071 0.000 0.986 86 N HN 0.620 nan 8.380 nan 0.000 0.429 87 Q N -0.078 119.558 119.800 -0.274 0.000 2.124 87 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 87 Q C 1.775 177.434 176.000 -0.569 0.000 0.977 87 Q CA 1.119 56.751 55.803 -0.284 0.000 0.850 87 Q CB 0.009 28.643 28.738 -0.174 0.000 0.901 87 Q HN 0.601 nan 8.270 nan 0.000 0.429 88 I N -2.462 117.609 120.570 -0.832 0.000 4.082 88 I HA 0.098 4.268 4.170 -0.000 0.000 0.337 88 I C 1.743 177.363 176.117 -0.827 0.000 1.352 88 I CA -0.159 60.314 61.300 -1.379 0.000 1.097 88 I CB 0.051 37.152 38.000 -1.499 0.000 1.048 88 I HN -0.062 nan 8.210 nan 0.000 0.393 89 K N 1.036 121.005 120.400 -0.719 0.000 2.211 89 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 89 K C 0.851 177.290 176.600 -0.268 0.000 1.047 89 K CA 1.650 57.538 56.287 -0.665 0.000 0.935 89 K CB -0.449 31.443 32.500 -1.014 0.000 0.728 89 K HN 0.302 nan 8.250 nan 0.000 0.452 90 N N -0.157 118.450 118.700 -0.155 0.000 2.280 90 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 90 N C -0.714 174.907 175.510 0.185 0.000 1.109 90 N CA 0.106 53.166 53.050 0.017 0.000 0.855 90 N CB 0.081 38.582 38.487 0.024 0.000 0.974 90 N HN 0.187 nan 8.380 nan 0.000 0.482 91 W N 2.621 123.858 121.300 -0.104 0.000 2.181 91 W HA 0.111 4.771 4.660 -0.000 0.000 0.335 91 W C 1.261 177.749 176.519 -0.051 0.000 1.310 91 W CA -1.281 56.017 57.345 -0.079 0.000 1.226 91 W CB -0.102 29.295 29.460 -0.106 0.000 1.155 91 W HN -0.117 nan 8.180 nan 0.000 0.565 92 S N 2.886 118.676 115.700 0.150 0.000 2.603 92 S HA 0.190 4.660 4.470 -0.000 0.000 0.268 92 S C 1.047 175.713 174.600 0.110 0.000 1.317 92 S CA -0.701 57.554 58.200 0.091 0.000 1.012 92 S CB 0.979 64.200 63.200 0.035 0.000 0.926 92 S HN 0.321 nan 8.310 nan 0.000 0.539 93 I N 1.633 122.255 120.570 0.086 0.000 2.493 93 I HA -0.101 4.069 4.170 -0.000 0.000 0.254 93 I C 2.728 178.892 176.117 0.078 0.000 1.160 93 I CA 1.321 62.677 61.300 0.093 0.000 1.445 93 I CB -2.019 36.021 38.000 0.067 0.000 1.086 93 I HN 0.905 nan 8.210 nan 0.000 0.433 94 S N 0.883 116.609 115.700 0.044 0.000 2.359 94 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 94 S C 1.911 176.521 174.600 0.017 0.000 1.035 94 S CA 1.665 59.879 58.200 0.022 0.000 1.018 94 S CB -0.090 63.110 63.200 -0.000 0.000 0.876 94 S HN 0.497 nan 8.310 nan 0.000 0.448 95 E N 0.043 120.238 120.200 -0.009 0.000 2.106 95 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 95 E C 2.004 178.594 176.600 -0.017 0.000 0.984 95 E CA 1.095 57.439 56.400 -0.093 0.000 0.806 95 E CB -0.211 29.339 29.700 -0.249 0.000 0.750 95 E HN 0.380 nan 8.360 nan 0.000 0.458 96 L N 1.350 122.657 121.223 0.140 0.000 2.056 96 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 96 L C 2.311 179.352 176.870 0.284 0.000 1.078 96 L CA 1.689 56.708 54.840 0.299 0.000 0.749 96 L CB -0.439 41.804 42.059 0.307 0.000 0.901 96 L HN -0.054 nan 8.230 nan 0.000 0.433 97 R N -0.201 120.413 120.500 0.190 0.000 2.094 97 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 97 R C 2.089 178.480 176.300 0.152 0.000 1.137 97 R CA 2.231 58.430 56.100 0.165 0.000 0.943 97 R CB -0.351 30.001 30.300 0.087 0.000 0.850 97 R HN 0.537 nan 8.270 nan 0.000 0.433 98 E N -0.795 119.467 120.200 0.104 0.000 2.150 98 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 98 E C 1.786 178.448 176.600 0.103 0.000 0.985 98 E CA 1.280 57.722 56.400 0.070 0.000 0.814 98 E CB -0.258 29.451 29.700 0.015 0.000 0.752 98 E HN 0.449 nan 8.360 nan 0.000 0.466 99 Y N 1.397 121.703 120.300 0.009 0.000 2.145 99 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 99 Y C 2.189 178.161 175.900 0.119 0.000 1.145 99 Y CA 1.268 59.394 58.100 0.042 0.000 1.148 99 Y CB -0.311 38.191 38.460 0.069 0.000 0.981 99 Y HN -0.204 nan 8.280 nan 0.000 0.507 100 V N 0.717 120.773 119.914 0.238 0.000 2.392 100 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 100 V C 2.337 178.493 176.094 0.103 0.000 1.059 100 V CA 2.129 64.525 62.300 0.159 0.000 1.051 100 V CB -0.674 31.334 31.823 0.308 0.000 0.658 100 V HN 0.476 nan 8.190 nan 0.000 0.455 101 L N -0.424 120.878 121.223 0.131 0.000 2.418 101 L HA 0.077 4.417 4.340 -0.000 0.000 0.218 101 L C 1.473 178.423 176.870 0.133 0.000 1.125 101 L CA 0.195 55.135 54.840 0.166 0.000 0.835 101 L CB -0.150 41.989 42.059 0.132 0.000 0.953 101 L HN 0.297 nan 8.230 nan 0.000 0.454 102 S N 0.094 115.817 115.700 0.037 0.000 2.560 102 S HA -0.062 4.408 4.470 -0.000 0.000 0.284 102 S C 0.894 175.512 174.600 0.030 0.000 1.327 102 S CA -0.534 57.673 58.200 0.011 0.000 1.055 102 S CB 0.585 63.759 63.200 -0.044 0.000 0.868 102 S HN 0.182 nan 8.310 nan 0.000 0.506 103 D N 2.451 122.884 120.400 0.054 0.000 2.348 103 D HA -0.005 4.635 4.640 -0.000 0.000 0.216 103 D C 1.099 177.410 176.300 0.019 0.000 0.970 103 D CA 0.607 54.646 54.000 0.066 0.000 0.889 103 D CB 0.175 41.022 40.800 0.078 0.000 0.912 103 D HN 0.626 nan 8.370 nan 0.000 0.524 104 E N -0.045 120.153 120.200 -0.005 0.000 2.474 104 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 104 E C 0.231 176.807 176.600 -0.040 0.000 1.041 104 E CA 0.233 56.627 56.400 -0.010 0.000 0.874 104 E CB 0.191 29.891 29.700 -0.000 0.000 0.914 104 E HN 0.051 nan 8.360 nan 0.000 0.498 105 T N 2.136 116.627 114.554 -0.103 0.000 2.728 105 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 105 T C 0.413 175.047 174.700 -0.109 0.000 0.940 105 T CA -0.342 61.638 62.100 -0.199 0.000 1.013 105 T CB 1.002 69.564 68.868 -0.509 0.000 0.912 105 T HN 0.064 nan 8.240 nan 0.000 0.484 106 S N 2.513 118.181 115.700 -0.052 0.000 2.669 106 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 106 S C 1.626 176.220 174.600 -0.009 0.000 1.225 106 S CA -0.924 57.266 58.200 -0.017 0.000 0.991 106 S CB 0.762 63.967 63.200 0.009 0.000 0.987 106 S HN 0.303 nan 8.310 nan 0.000 0.552 107 V N 1.097 121.010 119.914 -0.002 0.000 2.324 107 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 107 V C 2.143 178.257 176.094 0.035 0.000 1.060 107 V CA 2.329 64.633 62.300 0.007 0.000 1.042 107 V CB -1.039 30.786 31.823 0.003 0.000 0.650 107 V HN 0.836 nan 8.190 nan 0.000 0.450 108 D N -0.279 120.146 120.400 0.042 0.000 2.178 108 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 108 D C 1.939 178.305 176.300 0.109 0.000 0.974 108 D CA 1.043 55.082 54.000 0.064 0.000 0.841 108 D CB -0.309 40.519 40.800 0.047 0.000 0.953 108 D HN 0.433 nan 8.370 nan 0.000 0.478 109 D N 0.257 120.725 120.400 0.114 0.000 2.097 109 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 109 D C 2.252 178.715 176.300 0.271 0.000 0.989 109 D CA 0.504 54.625 54.000 0.202 0.000 0.827 109 D CB -0.169 40.735 40.800 0.173 0.000 0.966 109 D HN 0.277 nan 8.370 nan 0.000 0.456 110 I N 1.113 121.792 120.570 0.180 0.000 2.394 110 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 110 I C 2.439 178.638 176.117 0.137 0.000 1.136 110 I CA 0.576 61.987 61.300 0.186 0.000 1.425 110 I CB -0.106 37.948 38.000 0.090 0.000 1.079 110 I HN -0.095 nan 8.210 nan 0.000 0.425 111 A N 0.664 123.557 122.820 0.123 0.000 1.908 111 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 111 A C 2.255 179.931 177.584 0.154 0.000 1.181 111 A CA 1.661 53.764 52.037 0.108 0.000 0.627 111 A CB -0.934 18.126 19.000 0.100 0.000 0.818 111 A HN 0.483 nan 8.150 nan 0.000 0.445 112 F N 0.490 120.465 119.950 0.042 0.000 2.187 112 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 112 F C 2.552 178.359 175.800 0.012 0.000 1.091 112 F CA 1.854 59.868 58.000 0.024 0.000 1.308 112 F CB -0.120 38.896 39.000 0.025 0.000 1.030 112 F HN 0.194 nan 8.300 nan 0.000 0.487 113 T N 1.309 115.876 114.554 0.021 0.000 2.788 113 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 113 T C 1.833 176.440 174.700 -0.155 0.000 1.044 113 T CA 1.761 63.791 62.100 -0.118 0.000 1.139 113 T CB -0.412 68.503 68.868 0.079 0.000 0.867 113 T HN 0.404 nan 8.240 nan 0.000 0.454 114 R N 1.604 122.068 120.500 -0.060 0.000 2.193 114 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 114 R C 1.946 178.182 176.300 -0.106 0.000 1.110 114 R CA 1.268 57.332 56.100 -0.059 0.000 0.988 114 R CB -0.304 29.979 30.300 -0.029 0.000 0.871 114 R HN 0.259 nan 8.270 nan 0.000 0.458 115 K N 0.440 120.733 120.400 -0.177 0.000 2.365 115 K HA 0.012 4.331 4.320 -0.000 0.000 0.199 115 K C 1.686 178.163 176.600 -0.205 0.000 1.045 115 K CA 1.054 57.227 56.287 -0.189 0.000 0.962 115 K CB 0.136 32.493 32.500 -0.237 0.000 0.759 115 K HN 0.484 nan 8.250 nan 0.000 0.469 116 G N 0.766 109.419 108.800 -0.245 0.000 3.042 116 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 116 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 116 G C 0.380 175.263 174.900 -0.029 0.000 1.166 116 G CA -0.208 44.808 45.100 -0.141 0.000 0.767 116 G HN -0.014 nan 8.290 nan 0.000 0.546 117 L N 1.009 122.196 121.223 -0.059 0.000 2.399 117 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 117 L C 0.774 177.628 176.870 -0.026 0.000 1.089 117 L CA -0.783 54.046 54.840 -0.018 0.000 0.802 117 L CB 1.741 43.791 42.059 -0.015 0.000 1.180 117 L HN 0.082 nan 8.230 nan 0.000 0.454 118 T N -3.276 111.270 114.554 -0.013 0.000 2.940 118 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 118 T C 0.855 175.554 174.700 -0.002 0.000 1.045 118 T CA -0.666 61.420 62.100 -0.023 0.000 1.018 118 T CB 1.605 70.448 68.868 -0.042 0.000 1.151 118 T HN 0.448 nan 8.240 nan 0.000 0.529 119 S N 0.321 116.016 115.700 -0.008 0.000 2.383 119 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 119 S C 1.857 176.461 174.600 0.007 0.000 1.030 119 S CA 1.593 59.794 58.200 0.001 0.000 1.002 119 S CB -0.532 62.652 63.200 -0.026 0.000 0.829 119 S HN 0.830 nan 8.310 nan 0.000 0.467 120 E N 0.792 120.990 120.200 -0.003 0.000 2.110 120 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 120 E C 2.069 178.685 176.600 0.028 0.000 0.988 120 E CA 0.943 57.347 56.400 0.005 0.000 0.804 120 E CB -0.336 29.362 29.700 -0.004 0.000 0.745 120 E HN 0.326 nan 8.360 nan 0.000 0.458 121 V N -0.045 119.890 119.914 0.035 0.000 2.427 121 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 121 V C 2.191 178.334 176.094 0.081 0.000 1.051 121 V CA 1.148 63.482 62.300 0.056 0.000 1.048 121 V CB -0.448 31.409 31.823 0.056 0.000 0.666 121 V HN 0.133 nan 8.190 nan 0.000 0.456 122 V N 0.607 120.566 119.914 0.075 0.000 2.295 122 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 122 V C 2.779 178.967 176.094 0.156 0.000 1.049 122 V CA 2.136 64.500 62.300 0.106 0.000 1.024 122 V CB -1.145 30.724 31.823 0.077 0.000 0.648 122 V HN 0.555 nan 8.190 nan 0.000 0.447 123 A N 0.006 122.891 122.820 0.108 0.000 1.908 123 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 123 A C 2.450 180.091 177.584 0.095 0.000 1.181 123 A CA 2.222 54.319 52.037 0.100 0.000 0.627 123 A CB -0.886 18.141 19.000 0.045 0.000 0.818 123 A HN 0.593 nan 8.150 nan 0.000 0.445 124 A N -0.545 122.321 122.820 0.076 0.000 1.908 124 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 124 A C 2.246 179.878 177.584 0.080 0.000 1.181 124 A CA 1.993 54.065 52.037 0.058 0.000 0.627 124 A CB -0.981 18.048 19.000 0.050 0.000 0.818 124 A HN 0.437 nan 8.150 nan 0.000 0.445 125 V N -0.219 119.777 119.914 0.138 0.000 2.307 125 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 125 V C 3.059 179.219 176.094 0.111 0.000 1.045 125 V CA 1.889 64.291 62.300 0.170 0.000 1.024 125 V CB -1.375 30.629 31.823 0.301 0.000 0.651 125 V HN 0.620 nan 8.190 nan 0.000 0.449 126 A N -0.069 122.860 122.820 0.182 0.000 1.948 126 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 126 A C 2.246 179.809 177.584 -0.034 0.000 1.177 126 A CA 2.193 54.243 52.037 0.021 0.000 0.636 126 A CB -0.499 18.628 19.000 0.211 0.000 0.815 126 A HN 0.583 nan 8.150 nan 0.000 0.449 127 K N -0.424 119.984 120.400 0.013 0.000 2.283 127 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 127 K C 1.245 177.830 176.600 -0.026 0.000 1.048 127 K CA 1.340 57.624 56.287 -0.005 0.000 0.948 127 K CB -0.237 32.262 32.500 -0.002 0.000 0.742 127 K HN 0.837 nan 8.250 nan 0.000 0.458 128 I N -2.845 117.707 120.570 -0.030 0.000 3.889 128 I HA 0.233 4.403 4.170 -0.000 0.000 0.332 128 I C -0.346 175.736 176.117 -0.058 0.000 1.493 128 I CA -0.737 60.542 61.300 -0.036 0.000 1.158 128 I CB 0.202 38.190 38.000 -0.019 0.000 1.117 128 I HN -0.154 nan 8.210 nan 0.000 0.411 129 C N 1.803 121.042 119.300 -0.102 0.000 2.358 129 C HA 0.609 5.069 4.460 -0.000 0.000 0.342 129 C C 1.322 176.249 174.990 -0.105 0.000 1.234 129 C CA -0.312 58.619 59.018 -0.145 0.000 1.969 129 C CB 1.355 28.901 27.740 -0.323 0.000 2.346 129 C HN 0.706 nan 8.230 nan 0.000 0.525 130 S N 2.996 118.649 115.700 -0.078 0.000 2.634 130 S HA 0.127 4.597 4.470 -0.000 0.000 0.261 130 S C 0.945 175.515 174.600 -0.050 0.000 1.271 130 S CA 0.005 58.175 58.200 -0.050 0.000 0.985 130 S CB 0.400 63.580 63.200 -0.033 0.000 0.968 130 S HN 0.729 nan 8.310 nan 0.000 0.568 131 N N 1.118 119.806 118.700 -0.020 0.000 2.120 131 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 131 N C 1.942 177.461 175.510 0.014 0.000 1.024 131 N CA 1.766 54.816 53.050 -0.000 0.000 0.852 131 N CB -1.195 37.301 38.487 0.015 0.000 1.003 131 N HN 0.784 nan 8.380 nan 0.000 0.424 132 A N 0.899 123.727 122.820 0.014 0.000 1.930 132 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 132 A C 1.697 179.315 177.584 0.056 0.000 1.175 132 A CA 1.526 53.586 52.037 0.038 0.000 0.627 132 A CB -0.436 18.572 19.000 0.014 0.000 0.815 132 A HN 0.133 nan 8.150 nan 0.000 0.443 133 D N 0.374 120.774 120.400 0.001 0.000 2.092 133 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 133 D C 1.933 178.204 176.300 -0.048 0.000 0.994 133 D CA 1.294 55.284 54.000 -0.017 0.000 0.828 133 D CB -0.478 40.267 40.800 -0.092 0.000 0.963 133 D HN 0.461 nan 8.370 nan 0.000 0.450 134 L N 0.295 121.436 121.223 -0.137 0.000 2.042 134 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 134 L C 2.553 179.507 176.870 0.139 0.000 1.076 134 L CA 0.760 55.504 54.840 -0.161 0.000 0.749 134 L CB -0.313 41.685 42.059 -0.102 0.000 0.893 134 L HN 0.035 nan 8.230 nan 0.000 0.432 135 I N -1.726 118.931 120.570 0.144 0.000 2.193 135 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 135 I C 2.525 178.770 176.117 0.214 0.000 1.084 135 I CA 1.369 62.785 61.300 0.192 0.000 1.365 135 I CB -0.315 37.773 38.000 0.146 0.000 1.064 135 I HN 0.121 nan 8.210 nan 0.000 0.410 136 Y N 1.622 121.977 120.300 0.092 0.000 2.163 136 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 136 Y C 2.424 178.397 175.900 0.121 0.000 1.136 136 Y CA 1.647 59.799 58.100 0.086 0.000 1.147 136 Y CB -0.756 37.735 38.460 0.052 0.000 0.987 136 Y HN 0.093 nan 8.280 nan 0.000 0.509 137 G N -0.286 108.680 108.800 0.277 0.000 2.446 137 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 137 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 137 G C 1.828 176.864 174.900 0.227 0.000 1.168 137 G CA 1.080 46.365 45.100 0.307 0.000 0.771 137 G HN 0.583 nan 8.290 nan 0.000 0.551 138 A N 0.738 123.736 122.820 0.297 0.000 1.902 138 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 138 A C 2.215 179.816 177.584 0.027 0.000 1.181 138 A CA 2.375 54.469 52.037 0.094 0.000 0.623 138 A CB -0.386 18.688 19.000 0.124 0.000 0.818 138 A HN 0.374 nan 8.150 nan 0.000 0.443 139 K N 1.180 121.598 120.400 0.030 0.000 2.097 139 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 139 K C 1.713 178.251 176.600 -0.105 0.000 1.049 139 K CA 1.956 58.226 56.287 -0.029 0.000 0.933 139 K CB -0.231 32.219 32.500 -0.084 0.000 0.717 139 K HN 0.597 nan 8.250 nan 0.000 0.442 140 K N -0.213 120.079 120.400 -0.180 0.000 2.476 140 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 140 K C -0.069 176.480 176.600 -0.085 0.000 1.025 140 K CA 0.234 56.426 56.287 -0.158 0.000 1.138 140 K CB 0.097 32.465 32.500 -0.220 0.000 0.860 140 K HN 0.116 nan 8.250 nan 0.000 0.515 141 M N 3.140 122.695 119.600 -0.074 0.000 2.854 141 M HA 0.280 4.759 4.480 -0.000 0.000 0.203 141 M C -2.564 173.697 176.300 -0.066 0.000 1.069 141 M CA -1.879 53.376 55.300 -0.076 0.000 0.803 141 M CB 1.351 33.877 32.600 -0.122 0.000 1.380 141 M HN -0.103 nan 8.290 nan 0.000 0.494 142 P HA 0.197 nan 4.420 nan 0.000 0.271 142 P C -0.666 176.621 177.300 -0.023 0.000 1.218 142 P CA -0.124 62.967 63.100 -0.015 0.000 0.780 142 P CB 1.524 33.223 31.700 -0.001 0.000 0.901 143 V N 4.537 124.439 119.914 -0.020 0.000 2.482 143 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 143 V C 0.264 176.346 176.094 -0.020 0.000 1.026 143 V CA -0.451 61.835 62.300 -0.024 0.000 0.856 143 V CB 1.539 33.336 31.823 -0.043 0.000 1.001 143 V HN 0.403 nan 8.190 nan 0.000 0.424 144 I N 5.741 126.307 120.570 -0.007 0.000 2.378 144 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 144 I C -0.182 175.945 176.117 0.016 0.000 0.992 144 I CA -0.513 60.788 61.300 0.001 0.000 1.154 144 I CB 1.615 39.627 38.000 0.019 0.000 1.315 144 I HN 0.436 nan 8.210 nan 0.000 0.448 145 K N 4.421 124.833 120.400 0.020 0.000 2.433 145 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 145 K C -1.137 175.629 176.600 0.277 0.000 1.015 145 K CA -1.196 55.159 56.287 0.113 0.000 0.860 145 K CB 2.413 34.962 32.500 0.082 0.000 1.359 145 K HN 0.268 nan 8.250 nan 0.000 0.452 146 K N 0.157 120.753 120.400 0.327 0.000 2.565 146 K HA 0.602 4.922 4.320 -0.000 0.000 0.249 146 K C -0.971 175.570 176.600 -0.098 0.000 0.958 146 K CA -0.318 56.081 56.287 0.186 0.000 0.806 146 K CB 1.516 34.060 32.500 0.074 0.000 1.194 146 K HN 0.629 nan 8.250 nan 0.000 0.434 147 A N 3.105 125.585 122.820 -0.566 0.000 3.110 147 A HA 0.324 4.644 4.320 -0.000 0.000 0.206 147 A C 0.501 177.869 177.584 -0.360 0.000 2.150 147 A CA -0.043 51.575 52.037 -0.699 0.000 1.708 147 A CB -0.079 18.093 19.000 -1.380 0.000 1.207 147 A HN 0.720 nan 8.150 nan 0.000 0.367 148 N N 0.170 118.660 118.700 -0.349 0.000 2.325 148 N HA 0.081 4.821 4.740 -0.000 0.000 0.182 148 N C -0.132 175.315 175.510 -0.104 0.000 1.088 148 N CA 1.103 54.050 53.050 -0.172 0.000 0.879 148 N CB 0.335 38.740 38.487 -0.137 0.000 0.983 148 N HN 0.701 nan 8.380 nan 0.000 0.471 149 T N -2.247 112.232 114.554 -0.124 0.000 2.924 149 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 149 T C -0.152 174.612 174.700 0.108 0.000 1.045 149 T CA -0.695 61.419 62.100 0.022 0.000 1.015 149 T CB 2.114 71.019 68.868 0.061 0.000 1.103 149 T HN -0.228 nan 8.240 nan 0.000 0.496 150 T N 2.268 116.897 114.554 0.124 0.000 2.806 150 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 150 T C -0.314 174.458 174.700 0.121 0.000 0.966 150 T CA -0.533 61.656 62.100 0.148 0.000 1.060 150 T CB 0.476 69.398 68.868 0.091 0.000 0.927 150 T HN 0.672 nan 8.240 nan 0.000 0.485 151 I N 1.248 121.867 120.570 0.083 0.000 2.646 151 I HA 0.576 4.746 4.170 -0.000 0.000 0.299 151 I C 0.862 176.942 176.117 -0.062 0.000 1.036 151 I CA 0.149 61.406 61.300 -0.071 0.000 1.074 151 I CB 1.441 39.230 38.000 -0.353 0.000 1.258 151 I HN 0.822 nan 8.210 nan 0.000 0.430 152 G N 6.103 114.880 108.800 -0.039 0.000 2.176 152 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 152 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 152 G C 0.254 175.166 174.900 0.021 0.000 0.986 152 G CA -0.099 44.996 45.100 -0.008 0.000 0.643 152 G HN 0.531 nan 8.290 nan 0.000 0.522 153 I N 2.771 123.360 120.570 0.030 0.000 2.668 153 I HA 0.145 4.314 4.170 -0.000 0.000 0.285 153 I C -1.591 174.556 176.117 0.051 0.000 1.168 153 I CA -1.438 59.886 61.300 0.040 0.000 1.424 153 I CB 0.585 38.613 38.000 0.046 0.000 1.377 153 I HN -0.081 nan 8.210 nan 0.000 0.560 154 P HA 0.003 nan 4.420 nan 0.000 0.261 154 P C 0.758 178.091 177.300 0.055 0.000 1.183 154 P CA 0.713 63.841 63.100 0.047 0.000 0.761 154 P CB 0.539 32.257 31.700 0.030 0.000 0.785 155 G N 1.507 110.348 108.800 0.068 0.000 2.176 155 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 155 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 155 G C 0.253 175.210 174.900 0.096 0.000 0.986 155 G CA 0.230 45.372 45.100 0.070 0.000 0.643 155 G HN 0.830 nan 8.290 nan 0.000 0.522 156 T N -2.167 112.456 114.554 0.114 0.000 2.942 156 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 156 T C -0.843 173.995 174.700 0.230 0.000 1.044 156 T CA -0.715 61.473 62.100 0.146 0.000 1.023 156 T CB 2.836 71.767 68.868 0.105 0.000 1.123 156 T HN 1.292 nan 8.240 nan 0.000 0.512 157 F N 0.648 120.626 119.950 0.047 0.000 2.630 157 F HA 0.576 5.103 4.527 -0.000 0.000 0.325 157 F C -0.699 175.129 175.800 0.048 0.000 1.184 157 F CA -0.314 57.712 58.000 0.044 0.000 1.011 157 F CB 1.788 40.813 39.000 0.043 0.000 1.268 157 F HN 0.806 nan 8.300 nan 0.000 0.480 158 S N 3.134 118.556 115.700 -0.463 0.000 2.747 158 S HA 0.987 5.457 4.470 -0.000 0.000 0.300 158 S C -0.947 173.411 174.600 -0.403 0.000 1.121 158 S CA -0.424 57.582 58.200 -0.323 0.000 0.995 158 S CB 1.791 64.839 63.200 -0.254 0.000 1.113 158 S HN 0.900 nan 8.310 nan 0.000 0.547 159 A N 1.199 123.884 122.820 -0.226 0.000 2.517 159 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 159 A C -0.761 176.765 177.584 -0.096 0.000 1.050 159 A CA -0.763 51.216 52.037 -0.097 0.000 0.694 159 A CB 1.054 20.060 19.000 0.010 0.000 1.277 159 A HN 0.764 nan 8.150 nan 0.000 0.400 160 R N 2.694 123.201 120.500 0.012 0.000 2.298 160 R HA 0.459 4.799 4.340 -0.000 0.000 0.310 160 R C -1.078 175.248 176.300 0.042 0.000 1.068 160 R CA -0.374 55.711 56.100 -0.024 0.000 0.957 160 R CB 0.369 30.696 30.300 0.046 0.000 1.003 160 R HN 0.735 nan 8.270 nan 0.000 0.454 161 L N 4.612 125.841 121.223 0.010 0.000 2.369 161 L HA 0.108 4.448 4.340 -0.000 0.000 0.279 161 L C -0.142 176.777 176.870 0.081 0.000 1.108 161 L CA 0.253 55.153 54.840 0.100 0.000 0.852 161 L CB 0.735 42.800 42.059 0.009 0.000 1.169 161 L HN 0.723 nan 8.230 nan 0.000 0.452 162 Q N 7.420 127.297 119.800 0.127 0.000 2.626 162 Q HA 0.346 4.686 4.340 -0.000 0.000 0.239 162 Q C -2.336 173.710 176.000 0.076 0.000 1.101 162 Q CA -1.736 54.109 55.803 0.071 0.000 0.918 162 Q CB 1.032 29.805 28.738 0.058 0.000 1.151 162 Q HN 0.326 nan 8.270 nan 0.000 0.531 163 P HA 0.210 nan 4.420 nan 0.000 0.219 163 P C -1.108 176.215 177.300 0.039 0.000 1.847 163 P CA -0.383 62.758 63.100 0.068 0.000 1.059 163 P CB 0.142 31.864 31.700 0.038 0.000 1.900 164 N N 1.609 120.332 118.700 0.039 0.000 2.524 164 N HA 0.336 5.076 4.740 -0.000 0.000 0.283 164 N C -0.497 175.033 175.510 0.033 0.000 1.142 164 N CA 0.204 53.273 53.050 0.032 0.000 0.984 164 N CB 0.931 39.444 38.487 0.043 0.000 1.155 164 N HN 0.246 nan 8.380 nan 0.000 0.467 165 D N -1.921 118.496 120.400 0.028 0.000 2.732 165 D HA 0.221 4.861 4.640 -0.000 0.000 0.229 165 D C 0.812 177.126 176.300 0.023 0.000 1.152 165 D CA -0.592 53.424 54.000 0.027 0.000 0.854 165 D CB 1.246 42.063 40.800 0.028 0.000 1.590 165 D HN 0.430 nan 8.370 nan 0.000 0.468 166 T N 0.377 114.944 114.554 0.021 0.000 3.007 166 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 166 T C 1.078 175.786 174.700 0.014 0.000 1.107 166 T CA 0.900 63.010 62.100 0.017 0.000 1.118 166 T CB -0.016 68.861 68.868 0.014 0.000 0.889 166 T HN 0.441 nan 8.240 nan 0.000 0.506 167 R N 0.404 120.914 120.500 0.016 0.000 2.572 167 R HA 0.237 4.577 4.340 -0.000 0.000 0.370 167 R C -0.443 175.866 176.300 0.015 0.000 1.005 167 R CA -0.042 56.067 56.100 0.014 0.000 1.146 167 R CB 0.429 30.738 30.300 0.015 0.000 1.390 167 R HN 0.147 nan 8.270 nan 0.000 0.553 168 D N 1.907 122.316 120.400 0.016 0.000 2.708 168 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 168 D C -0.655 175.657 176.300 0.020 0.000 1.146 168 D CA 1.232 55.242 54.000 0.017 0.000 0.662 168 D CB -0.745 40.062 40.800 0.013 0.000 1.059 168 D HN 0.414 nan 8.370 nan 0.000 0.428 169 D N 0.488 120.903 120.400 0.024 0.000 2.383 169 D HA 0.091 4.731 4.640 -0.000 0.000 0.252 169 D C 1.780 178.100 176.300 0.034 0.000 1.166 169 D CA -0.070 53.948 54.000 0.029 0.000 0.879 169 D CB 1.495 42.314 40.800 0.031 0.000 1.164 169 D HN 0.055 nan 8.370 nan 0.000 0.462 170 V N 2.421 122.357 119.914 0.037 0.000 2.626 170 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 170 V C 1.994 178.122 176.094 0.057 0.000 1.067 170 V CA 0.962 63.286 62.300 0.040 0.000 1.081 170 V CB -0.524 31.323 31.823 0.041 0.000 0.686 170 V HN 0.522 nan 8.190 nan 0.000 0.468 171 Q N 1.232 121.073 119.800 0.068 0.000 2.123 171 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 171 Q C 2.542 178.598 176.000 0.093 0.000 0.966 171 Q CA 1.858 57.718 55.803 0.094 0.000 0.845 171 Q CB -0.562 28.227 28.738 0.084 0.000 0.907 171 Q HN 0.715 nan 8.270 nan 0.000 0.439 172 S N 0.725 116.466 115.700 0.068 0.000 2.387 172 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 172 S C 2.037 176.674 174.600 0.062 0.000 1.026 172 S CA 0.275 58.514 58.200 0.066 0.000 0.972 172 S CB -0.088 63.142 63.200 0.050 0.000 0.814 172 S HN 0.288 nan 8.310 nan 0.000 0.477 173 I N 1.680 122.276 120.570 0.043 0.000 2.179 173 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 173 I C 2.892 179.004 176.117 -0.009 0.000 1.088 173 I CA 1.152 62.464 61.300 0.020 0.000 1.357 173 I CB -0.581 37.422 38.000 0.006 0.000 1.051 173 I HN 0.415 nan 8.210 nan 0.000 0.409 174 A N 0.765 123.584 122.820 -0.001 0.000 1.902 174 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 174 A C 2.550 180.142 177.584 0.013 0.000 1.181 174 A CA 1.855 53.852 52.037 -0.066 0.000 0.623 174 A CB -0.855 18.190 19.000 0.075 0.000 0.818 174 A HN 0.435 nan 8.150 nan 0.000 0.443 175 A N -0.723 122.197 122.820 0.166 0.000 1.908 175 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 175 A C 2.125 179.820 177.584 0.186 0.000 1.181 175 A CA 1.778 53.960 52.037 0.242 0.000 0.627 175 A CB -0.559 18.544 19.000 0.172 0.000 0.818 175 A HN 0.674 nan 8.150 nan 0.000 0.445 176 Q N -0.719 119.155 119.800 0.123 0.000 2.123 176 Q HA -0.011 4.329 4.340 -0.000 0.000 0.199 176 Q C 2.013 178.050 176.000 0.062 0.000 0.966 176 Q CA 1.153 57.054 55.803 0.163 0.000 0.845 176 Q CB -0.253 28.589 28.738 0.174 0.000 0.907 176 Q HN 0.741 nan 8.270 nan 0.000 0.439 177 I N -0.162 120.360 120.570 -0.080 0.000 2.127 177 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 177 I C 1.818 177.749 176.117 -0.310 0.000 1.075 177 I CA 1.370 62.523 61.300 -0.245 0.000 1.334 177 I CB -0.327 37.436 38.000 -0.395 0.000 1.040 177 I HN 0.198 nan 8.210 nan 0.000 0.405 178 Y N 0.747 120.943 120.300 -0.172 0.000 2.207 178 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 178 Y C 2.584 178.448 175.900 -0.060 0.000 1.156 178 Y CA 1.700 59.636 58.100 -0.274 0.000 1.182 178 Y CB -0.718 37.730 38.460 -0.021 0.000 0.979 178 Y HN 0.248 nan 8.280 nan 0.000 0.521 179 E N -0.310 119.970 120.200 0.134 0.000 2.072 179 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 179 E C 2.571 179.021 176.600 -0.250 0.000 0.985 179 E CA 1.424 57.891 56.400 0.111 0.000 0.801 179 E CB -0.641 29.194 29.700 0.224 0.000 0.750 179 E HN 0.370 nan 8.360 nan 0.000 0.452 180 G N 0.726 109.046 108.800 -0.799 0.000 2.404 180 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 180 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 180 G C 1.557 176.245 174.900 -0.355 0.000 1.174 180 G CA 0.831 45.080 45.100 -1.418 0.000 0.780 180 G HN 0.266 nan 8.290 nan 0.000 0.537 181 L N 1.641 122.812 121.223 -0.087 0.000 2.131 181 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 181 L C 3.186 180.280 176.870 0.372 0.000 1.092 181 L CA 1.438 56.427 54.840 0.249 0.000 0.759 181 L CB -0.348 41.835 42.059 0.206 0.000 0.903 181 L HN 0.441 nan 8.230 nan 0.000 0.435 182 S N -0.935 114.958 115.700 0.322 0.000 2.481 182 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 182 S C 1.484 176.056 174.600 -0.048 0.000 0.996 182 S CA 0.664 58.972 58.200 0.180 0.000 0.942 182 S CB -0.425 62.880 63.200 0.176 0.000 0.768 182 S HN 0.378 nan 8.310 nan 0.000 0.520 183 F N 1.483 121.428 119.950 -0.008 0.000 2.695 183 F HA 0.423 4.950 4.527 -0.000 0.000 0.303 183 F C 1.788 177.646 175.800 0.096 0.000 1.091 183 F CA 0.168 58.172 58.000 0.008 0.000 1.300 183 F CB 0.491 39.480 39.000 -0.018 0.000 1.071 183 F HN 0.385 nan 8.300 nan 0.000 0.578 184 G N 1.002 109.986 108.800 0.307 0.000 2.132 184 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 184 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 184 G C -0.212 174.933 174.900 0.408 0.000 1.000 184 G CA -0.015 45.338 45.100 0.422 0.000 0.693 184 G HN 0.112 nan 8.290 nan 0.000 0.515 185 V N -0.339 119.731 119.914 0.260 0.000 2.539 185 V HA 0.782 4.902 4.120 -0.000 0.000 0.292 185 V C 1.359 177.419 176.094 -0.057 0.000 1.045 185 V CA 1.098 63.457 62.300 0.098 0.000 0.945 185 V CB 1.387 33.309 31.823 0.164 0.000 0.993 185 V HN 1.741 nan 8.190 nan 0.000 0.464 186 G N 3.100 111.717 108.800 -0.305 0.000 2.234 186 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.153 186 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.153 186 G C 0.378 174.809 174.900 -0.782 0.000 1.013 186 G CA 0.185 45.042 45.100 -0.405 0.000 0.712 186 G HN 0.756 nan 8.290 nan 0.000 0.491 187 D N 1.129 120.836 120.400 -1.155 0.000 2.224 187 D HA 0.220 4.860 4.640 -0.000 0.000 0.205 187 D C 2.235 178.288 176.300 -0.411 0.000 0.965 187 D CA 1.500 54.911 54.000 -0.982 0.000 0.852 187 D CB -0.690 39.631 40.800 -0.799 0.000 0.947 187 D HN 0.688 nan 8.370 nan 0.000 0.494 188 A N 0.278 122.869 122.820 -0.383 0.000 1.841 188 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 188 A C 1.200 178.627 177.584 -0.261 0.000 1.195 188 A CA 1.434 53.248 52.037 -0.373 0.000 0.611 188 A CB -0.074 18.552 19.000 -0.622 0.000 0.835 188 A HN 0.267 nan 8.150 nan 0.000 0.443 189 V N -1.375 118.365 119.914 -0.291 0.000 3.174 189 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 189 V C -2.035 173.947 176.094 -0.187 0.000 1.554 189 V CA -0.823 61.340 62.300 -0.227 0.000 1.016 189 V CB 1.898 33.580 31.823 -0.235 0.000 1.197 189 V HN 0.315 nan 8.190 nan 0.000 0.453 190 I N 5.089 125.554 120.570 -0.174 0.000 2.287 190 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 190 I C 0.701 176.767 176.117 -0.085 0.000 1.069 190 I CA 0.138 61.355 61.300 -0.137 0.000 1.237 190 I CB 1.083 38.968 38.000 -0.191 0.000 1.418 190 I HN 0.730 nan 8.210 nan 0.000 0.481 191 G N 5.565 114.342 108.800 -0.040 0.000 2.544 191 G HA2 0.611 4.571 3.960 -0.000 0.000 0.313 191 G HA3 0.611 4.571 3.960 -0.000 0.000 0.313 191 G C -1.023 173.862 174.900 -0.025 0.000 1.316 191 G CA -0.348 44.747 45.100 -0.008 0.000 0.944 191 G HN 0.257 nan 8.290 nan 0.000 0.489 192 V N 2.365 122.256 119.914 -0.039 0.000 2.417 192 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 192 V C -0.368 175.680 176.094 -0.077 0.000 1.024 192 V CA -1.220 61.055 62.300 -0.040 0.000 0.861 192 V CB 1.607 33.419 31.823 -0.019 0.000 0.985 192 V HN 0.742 nan 8.190 nan 0.000 0.436 193 N N 6.692 125.342 118.700 -0.083 0.000 2.405 193 N HA 0.317 5.057 4.740 -0.000 0.000 0.260 193 N C -2.582 172.908 175.510 -0.033 0.000 1.152 193 N CA -0.900 52.098 53.050 -0.087 0.000 0.948 193 N CB 0.741 39.178 38.487 -0.084 0.000 1.111 193 N HN 0.457 nan 8.380 nan 0.000 0.485 194 P HA 0.079 nan 4.420 nan 0.000 0.281 194 P C 0.448 177.748 177.300 0.001 0.000 1.249 194 P CA -0.464 62.633 63.100 -0.005 0.000 0.810 194 P CB 1.450 33.149 31.700 -0.001 0.000 1.008 195 V N 0.935 120.852 119.914 0.006 0.000 2.346 195 V HA -0.054 4.065 4.120 -0.000 0.000 0.244 195 V C 1.376 177.474 176.094 0.006 0.000 1.037 195 V CA 2.308 64.612 62.300 0.007 0.000 1.029 195 V CB -1.054 30.774 31.823 0.008 0.000 0.663 195 V HN 0.733 nan 8.190 nan 0.000 0.454 196 T N -1.555 113.003 114.554 0.006 0.000 2.795 196 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 196 T C -0.408 174.296 174.700 0.007 0.000 0.980 196 T CA -0.537 61.566 62.100 0.005 0.000 1.012 196 T CB 1.584 70.454 68.868 0.003 0.000 0.936 196 T HN 0.243 nan 8.240 nan 0.000 0.457 197 D N 2.757 123.161 120.400 0.007 0.000 2.522 197 D HA 0.227 4.867 4.640 -0.000 0.000 0.218 197 D C -0.897 175.407 176.300 0.008 0.000 1.149 197 D CA -0.096 53.912 54.000 0.013 0.000 0.981 197 D CB 0.151 40.960 40.800 0.015 0.000 1.041 197 D HN 0.780 nan 8.370 nan 0.000 0.518 198 D N 1.327 121.731 120.400 0.006 0.000 2.803 198 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 198 D C 0.648 176.946 176.300 -0.003 0.000 1.245 198 D CA -0.744 53.256 54.000 0.000 0.000 0.821 198 D CB 1.625 42.424 40.800 -0.001 0.000 1.626 198 D HN -0.033 nan 8.370 nan 0.000 0.487 199 V N 2.736 122.645 119.914 -0.008 0.000 2.427 199 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 199 V C 2.186 178.271 176.094 -0.015 0.000 1.051 199 V CA 2.236 64.527 62.300 -0.015 0.000 1.048 199 V CB -0.546 31.264 31.823 -0.023 0.000 0.666 199 V HN 0.757 nan 8.190 nan 0.000 0.456 200 E N 0.530 120.724 120.200 -0.011 0.000 2.051 200 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 200 E C 2.051 178.649 176.600 -0.004 0.000 0.991 200 E CA 1.878 58.273 56.400 -0.008 0.000 0.799 200 E CB -0.176 29.521 29.700 -0.005 0.000 0.748 200 E HN 0.638 nan 8.360 nan 0.000 0.449 201 N N -0.001 118.698 118.700 -0.001 0.000 2.142 201 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 201 N C 1.922 177.435 175.510 0.004 0.000 1.023 201 N CA 1.050 54.102 53.050 0.003 0.000 0.852 201 N CB -0.105 38.385 38.487 0.004 0.000 0.998 201 N HN 0.168 nan 8.380 nan 0.000 0.424 202 L N -0.274 120.950 121.223 0.001 0.000 2.012 202 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 202 L C 2.206 179.076 176.870 0.000 0.000 1.073 202 L CA 1.186 56.027 54.840 0.002 0.000 0.748 202 L CB -0.674 41.384 42.059 -0.001 0.000 0.891 202 L HN 0.223 nan 8.230 nan 0.000 0.431 203 S N -0.491 115.204 115.700 -0.009 0.000 2.356 203 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 203 S C 2.011 176.612 174.600 0.001 0.000 1.032 203 S CA 1.448 59.640 58.200 -0.014 0.000 1.005 203 S CB -0.322 62.864 63.200 -0.023 0.000 0.867 203 S HN 0.351 nan 8.310 nan 0.000 0.449 204 R N 1.008 121.511 120.500 0.005 0.000 2.091 204 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 204 R C 2.026 178.338 176.300 0.021 0.000 1.136 204 R CA 1.464 57.571 56.100 0.013 0.000 0.959 204 R CB -0.455 29.852 30.300 0.012 0.000 0.856 204 R HN 0.260 nan 8.270 nan 0.000 0.437 205 V N 1.218 121.144 119.914 0.020 0.000 2.307 205 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 205 V C 2.388 178.507 176.094 0.041 0.000 1.045 205 V CA 1.698 64.012 62.300 0.023 0.000 1.024 205 V CB -0.416 31.417 31.823 0.016 0.000 0.651 205 V HN 0.338 nan 8.190 nan 0.000 0.449 206 L N -0.188 121.068 121.223 0.055 0.000 2.042 206 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 206 L C 2.385 179.340 176.870 0.142 0.000 1.076 206 L CA 1.644 56.552 54.840 0.114 0.000 0.749 206 L CB -0.745 41.351 42.059 0.062 0.000 0.893 206 L HN 0.331 nan 8.230 nan 0.000 0.432 207 D N -0.686 119.755 120.400 0.069 0.000 2.149 207 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 207 D C 2.171 178.515 176.300 0.074 0.000 0.990 207 D CA 1.578 55.615 54.000 0.063 0.000 0.839 207 D CB -0.110 40.708 40.800 0.030 0.000 0.948 207 D HN 0.252 nan 8.370 nan 0.000 0.460 208 T N 0.480 115.066 114.554 0.052 0.000 2.770 208 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 208 T C 2.214 176.910 174.700 -0.006 0.000 1.039 208 T CA 0.430 62.545 62.100 0.025 0.000 1.142 208 T CB -0.116 68.760 68.868 0.014 0.000 0.868 208 T HN 0.138 nan 8.240 nan 0.000 0.435 209 I N -0.238 120.330 120.570 -0.003 0.000 2.163 209 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 209 I C 2.039 178.067 176.117 -0.148 0.000 1.085 209 I CA 1.655 62.897 61.300 -0.096 0.000 1.347 209 I CB -0.334 37.612 38.000 -0.090 0.000 1.044 209 I HN 0.247 nan 8.210 nan 0.000 0.408 210 Y N 0.732 120.998 120.300 -0.056 0.000 2.457 210 Y HA -0.004 4.546 4.550 -0.000 0.000 0.292 210 Y C 2.493 178.370 175.900 -0.037 0.000 1.125 210 Y CA 0.933 59.003 58.100 -0.050 0.000 1.254 210 Y CB -0.632 37.803 38.460 -0.041 0.000 1.012 210 Y HN 0.099 nan 8.280 nan 0.000 0.555 211 G N -0.486 108.367 108.800 0.089 0.000 2.440 211 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 211 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 211 G C 1.714 176.632 174.900 0.031 0.000 1.154 211 G CA 1.471 46.601 45.100 0.050 0.000 0.767 211 G HN 0.268 nan 8.290 nan 0.000 0.552 212 V N 1.089 121.001 119.914 -0.004 0.000 2.379 212 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 212 V C 2.771 178.906 176.094 0.068 0.000 1.044 212 V CA 1.239 63.564 62.300 0.042 0.000 1.036 212 V CB -0.373 31.336 31.823 -0.190 0.000 0.664 212 V HN 0.375 nan 8.190 nan 0.000 0.453 213 I N 0.445 120.960 120.570 -0.092 0.000 2.208 213 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 213 I C 2.207 178.304 176.117 -0.034 0.000 1.097 213 I CA 1.745 62.956 61.300 -0.148 0.000 1.363 213 I CB -0.456 37.338 38.000 -0.343 0.000 1.051 213 I HN 0.340 nan 8.210 nan 0.000 0.413 214 D N 0.477 120.885 120.400 0.013 0.000 2.162 214 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 214 D C 2.060 178.348 176.300 -0.020 0.000 0.967 214 D CA 0.888 54.901 54.000 0.022 0.000 0.840 214 D CB -0.146 40.681 40.800 0.044 0.000 0.972 214 D HN 0.250 nan 8.370 nan 0.000 0.482 215 K N -0.293 120.068 120.400 -0.065 0.000 2.097 215 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 215 K C 0.893 177.260 176.600 -0.390 0.000 1.049 215 K CA 1.042 57.160 56.287 -0.282 0.000 0.933 215 K CB -0.022 32.218 32.500 -0.433 0.000 0.717 215 K HN 0.063 nan 8.250 nan 0.000 0.442 216 F N 0.848 120.875 119.950 0.128 0.000 2.661 216 F HA 0.257 4.784 4.527 -0.000 0.000 0.306 216 F C -0.124 175.841 175.800 0.275 0.000 1.094 216 F CA -0.535 57.628 58.000 0.273 0.000 1.254 216 F CB 0.352 39.650 39.000 0.496 0.000 1.040 216 F HN -0.009 nan 8.300 nan 0.000 0.562 217 N N 1.694 120.509 118.700 0.192 0.000 2.725 217 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 217 N C -0.424 175.047 175.510 -0.065 0.000 1.031 217 N CA 0.573 53.677 53.050 0.090 0.000 0.720 217 N CB -1.541 37.028 38.487 0.137 0.000 0.930 217 N HN 0.334 nan 8.380 nan 0.000 0.543 218 I N 1.337 121.722 120.570 -0.308 0.000 2.452 218 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 218 I C -1.513 174.356 176.117 -0.414 0.000 1.079 218 I CA -1.500 59.307 61.300 -0.822 0.000 1.387 218 I CB 0.487 37.930 38.000 -0.928 0.000 1.404 218 I HN -0.142 nan 8.210 nan 0.000 0.522 219 P HA 0.108 nan 4.420 nan 0.000 0.271 219 P C -0.255 177.033 177.300 -0.020 0.000 1.380 219 P CA 0.318 63.361 63.100 -0.095 0.000 0.992 219 P CB 0.719 32.424 31.700 0.008 0.000 1.230 220 T N 1.559 116.047 114.554 -0.110 0.000 2.661 220 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 220 T C -2.065 172.516 174.700 -0.199 0.000 1.535 220 T CA -0.475 61.538 62.100 -0.144 0.000 1.000 220 T CB 1.242 70.016 68.868 -0.155 0.000 1.811 220 T HN 0.364 nan 8.240 nan 0.000 0.471 221 Q N 0.654 120.319 119.800 -0.226 0.000 2.389 221 Q HA 0.648 4.988 4.340 -0.000 0.000 0.277 221 Q C -0.236 175.633 176.000 -0.219 0.000 1.082 221 Q CA -1.039 54.651 55.803 -0.189 0.000 0.810 221 Q CB 1.604 30.244 28.738 -0.163 0.000 1.374 221 Q HN 0.910 nan 8.270 nan 0.000 0.422 222 G N -0.347 108.347 108.800 -0.177 0.000 2.462 222 G HA2 0.611 4.571 3.960 -0.000 0.000 0.319 222 G HA3 0.611 4.571 3.960 -0.000 0.000 0.319 222 G C -1.087 173.866 174.900 0.089 0.000 1.171 222 G CA -0.506 44.538 45.100 -0.094 0.000 0.920 222 G HN 0.771 nan 8.290 nan 0.000 0.499 223 C N 0.178 119.518 119.300 0.068 0.000 3.181 223 C HA 0.611 5.071 4.460 -0.000 0.000 0.362 223 C C -0.984 174.035 174.990 0.048 0.000 1.125 223 C CA -0.474 58.597 59.018 0.089 0.000 1.265 223 C CB 0.742 28.561 27.740 0.132 0.000 1.632 223 C HN 1.165 nan 8.230 nan 0.000 0.525 224 V N 4.214 124.154 119.914 0.045 0.000 2.407 224 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 224 V C -0.340 175.749 176.094 -0.009 0.000 1.018 224 V CA -0.458 61.845 62.300 0.006 0.000 0.842 224 V CB 1.204 33.038 31.823 0.019 0.000 0.996 224 V HN 0.673 nan 8.190 nan 0.000 0.426 225 L N 4.705 125.857 121.223 -0.118 0.000 2.955 225 L HA 0.576 4.916 4.340 -0.000 0.000 0.238 225 L C 1.324 178.193 176.870 -0.002 0.000 1.359 225 L CA 0.841 55.545 54.840 -0.226 0.000 1.214 225 L CB -0.805 40.754 42.059 -0.834 0.000 1.600 225 L HN 0.904 nan 8.230 nan 0.000 0.442 226 A N -1.639 121.219 122.820 0.064 0.000 2.280 226 A HA 0.180 4.500 4.320 -0.000 0.000 0.268 226 A C 0.426 178.102 177.584 0.153 0.000 1.111 226 A CA -0.383 51.711 52.037 0.095 0.000 0.814 226 A CB 0.040 19.081 19.000 0.069 0.000 1.093 226 A HN 0.393 nan 8.150 nan 0.000 0.498 227 H N -0.371 118.727 119.070 0.047 0.000 3.016 227 H HA -0.034 4.522 4.556 -0.000 0.000 0.345 227 H C 1.520 176.864 175.328 0.026 0.000 1.066 227 H CA 1.129 57.193 56.048 0.026 0.000 1.390 227 H CB 1.062 30.825 29.762 0.001 0.000 1.344 227 H HN 0.402 nan 8.280 nan 0.000 0.605 228 V N 4.099 123.834 119.914 -0.298 0.000 2.469 228 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 228 V C 2.383 178.482 176.094 0.007 0.000 1.064 228 V CA 2.735 64.954 62.300 -0.134 0.000 1.066 228 V CB -0.656 31.039 31.823 -0.213 0.000 0.667 228 V HN 1.020 nan 8.190 nan 0.000 0.461 229 T N -1.798 112.841 114.554 0.142 0.000 2.788 229 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 229 T C 1.882 176.626 174.700 0.072 0.000 1.044 229 T CA 2.254 64.432 62.100 0.130 0.000 1.139 229 T CB -1.116 67.863 68.868 0.184 0.000 0.867 229 T HN 0.718 nan 8.240 nan 0.000 0.454 230 T N -0.331 114.276 114.554 0.089 0.000 2.978 230 T HA 0.030 4.380 4.350 -0.000 0.000 0.262 230 T C 2.102 176.811 174.700 0.015 0.000 1.063 230 T CA 0.622 62.747 62.100 0.043 0.000 1.140 230 T CB -0.453 68.445 68.868 0.051 0.000 0.886 230 T HN 0.473 nan 8.240 nan 0.000 0.470 231 Q N 0.641 120.455 119.800 0.024 0.000 2.050 231 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 231 Q C 2.354 178.333 176.000 -0.035 0.000 0.980 231 Q CA 1.711 57.515 55.803 0.002 0.000 0.840 231 Q CB -0.438 28.313 28.738 0.022 0.000 0.898 231 Q HN 0.542 nan 8.270 nan 0.000 0.424 232 I N 0.680 121.232 120.570 -0.031 0.000 2.163 232 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 232 I C 2.510 178.564 176.117 -0.105 0.000 1.085 232 I CA 1.299 62.563 61.300 -0.061 0.000 1.347 232 I CB -0.240 37.745 38.000 -0.027 0.000 1.044 232 I HN 0.310 nan 8.210 nan 0.000 0.408 233 E N 0.948 121.108 120.200 -0.068 0.000 2.051 233 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 233 E C 2.271 178.806 176.600 -0.108 0.000 0.991 233 E CA 1.383 57.736 56.400 -0.079 0.000 0.799 233 E CB -0.058 29.618 29.700 -0.040 0.000 0.748 233 E HN 0.493 nan 8.360 nan 0.000 0.449 234 A N 1.049 123.817 122.820 -0.088 0.000 1.883 234 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 234 A C 2.173 179.666 177.584 -0.152 0.000 1.186 234 A CA 1.540 53.521 52.037 -0.093 0.000 0.624 234 A CB -0.687 18.277 19.000 -0.059 0.000 0.822 234 A HN 0.336 nan 8.150 nan 0.000 0.444 235 I N -1.034 119.421 120.570 -0.192 0.000 2.226 235 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 235 I C 2.727 178.510 176.117 -0.557 0.000 1.100 235 I CA 1.262 62.386 61.300 -0.294 0.000 1.374 235 I CB -0.355 37.497 38.000 -0.248 0.000 1.057 235 I HN 0.286 nan 8.210 nan 0.000 0.413 236 R N 0.550 120.697 120.500 -0.588 0.000 2.127 236 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 236 R C 2.075 178.154 176.300 -0.367 0.000 1.134 236 R CA 1.120 56.809 56.100 -0.685 0.000 0.975 236 R CB -0.245 29.839 30.300 -0.361 0.000 0.865 236 R HN 0.380 nan 8.270 nan 0.000 0.447 237 R N -0.844 119.517 120.500 -0.233 0.000 2.310 237 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 237 R C 0.842 177.079 176.300 -0.104 0.000 0.933 237 R CA 0.590 56.614 56.100 -0.127 0.000 1.054 237 R CB 0.802 31.049 30.300 -0.089 0.000 0.985 237 R HN 0.426 nan 8.270 nan 0.000 0.489 238 G N -0.155 108.559 108.800 -0.143 0.000 2.205 238 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.180 238 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.180 238 G C 0.159 175.003 174.900 -0.094 0.000 1.004 238 G CA -0.231 44.818 45.100 -0.086 0.000 0.670 238 G HN 0.422 nan 8.290 nan 0.000 0.496 239 A N 0.783 123.533 122.820 -0.117 0.000 2.445 239 A HA 0.630 4.950 4.320 -0.000 0.000 0.242 239 A C -1.726 175.761 177.584 -0.162 0.000 1.075 239 A CA -0.554 51.412 52.037 -0.117 0.000 0.777 239 A CB -0.049 18.894 19.000 -0.096 0.000 1.013 239 A HN 0.135 nan 8.150 nan 0.000 0.493 240 P HA 0.214 nan 4.420 nan 0.000 0.266 240 P C 0.137 177.230 177.300 -0.345 0.000 1.215 240 P CA 0.590 63.428 63.100 -0.435 0.000 0.763 240 P CB 0.630 31.798 31.700 -0.888 0.000 0.806 241 G N 2.689 111.354 108.800 -0.226 0.000 2.329 241 G HA2 0.485 4.445 3.960 -0.000 0.000 0.309 241 G HA3 0.485 4.445 3.960 -0.000 0.000 0.309 241 G C 0.622 175.499 174.900 -0.038 0.000 1.110 241 G CA -0.351 44.696 45.100 -0.089 0.000 0.923 241 G HN 0.529 nan 8.290 nan 0.000 0.430 242 G N 1.718 110.555 108.800 0.061 0.000 2.754 242 G HA2 0.379 4.339 3.960 -0.000 0.000 0.210 242 G HA3 0.379 4.339 3.960 -0.000 0.000 0.210 242 G C 0.288 175.210 174.900 0.036 0.000 2.092 242 G CA -0.567 44.604 45.100 0.117 0.000 0.766 242 G HN 0.572 nan 8.290 nan 0.000 0.745 243 L N 1.242 122.494 121.223 0.048 0.000 2.357 243 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 243 L C -0.513 176.415 176.870 0.098 0.000 1.080 243 L CA -0.396 54.480 54.840 0.061 0.000 0.803 243 L CB 1.679 43.799 42.059 0.102 0.000 1.174 243 L HN 0.209 nan 8.230 nan 0.000 0.443 244 I N 2.234 122.846 120.570 0.069 0.000 2.354 244 I HA 0.288 4.457 4.170 -0.000 0.000 0.292 244 I C -0.584 175.570 176.117 0.061 0.000 0.989 244 I CA -0.332 61.003 61.300 0.059 0.000 1.188 244 I CB 1.514 39.516 38.000 0.004 0.000 1.342 244 I HN 0.386 nan 8.210 nan 0.000 0.457 245 F N 6.311 126.218 119.950 -0.071 0.000 2.450 245 F HA 0.614 5.141 4.527 -0.000 0.000 0.332 245 F C -0.362 175.362 175.800 -0.127 0.000 1.093 245 F CA -0.280 57.628 58.000 -0.153 0.000 1.003 245 F CB 1.420 40.289 39.000 -0.218 0.000 1.151 245 F HN 0.384 nan 8.300 nan 0.000 0.474 246 Q N 3.186 122.300 119.800 -1.144 0.000 2.284 246 Q HA 0.349 4.689 4.340 -0.000 0.000 0.269 246 Q C -1.389 173.956 176.000 -1.092 0.000 1.026 246 Q CA -0.655 54.539 55.803 -1.015 0.000 0.831 246 Q CB 2.279 30.814 28.738 -0.339 0.000 1.322 246 Q HN 0.693 nan 8.270 nan 0.000 0.419 247 S N 3.699 118.874 115.700 -0.875 0.000 2.549 247 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 247 S C 0.339 174.963 174.600 0.041 0.000 1.320 247 S CA -0.302 57.751 58.200 -0.245 0.000 1.058 247 S CB -0.192 62.942 63.200 -0.110 0.000 0.882 247 S HN 0.545 nan 8.310 nan 0.000 0.498 248 I N -1.013 119.608 120.570 0.085 0.000 3.002 248 I HA 0.851 5.021 4.170 -0.000 0.000 0.310 248 I C -0.709 175.353 176.117 -0.092 0.000 1.087 248 I CA -0.940 60.340 61.300 -0.032 0.000 1.017 248 I CB 1.877 39.708 38.000 -0.281 0.000 1.226 248 I HN 0.572 nan 8.210 nan 0.000 0.443 249 C N 1.752 120.888 119.300 -0.274 0.000 2.898 249 C HA 0.730 5.190 4.460 -0.000 0.000 0.304 249 C C 1.136 175.977 174.990 -0.248 0.000 1.237 249 C CA -0.129 58.677 59.018 -0.354 0.000 1.529 249 C CB 1.583 28.924 27.740 -0.666 0.000 2.021 249 C HN 1.067 nan 8.230 nan 0.000 0.474 250 G N 2.164 110.840 108.800 -0.206 0.000 3.262 250 G HA2 0.383 4.343 3.960 -0.000 0.000 0.228 250 G HA3 0.383 4.343 3.960 -0.000 0.000 0.228 250 G C 0.246 175.073 174.900 -0.122 0.000 1.197 250 G CA 0.764 45.768 45.100 -0.161 0.000 0.819 250 G HN 1.200 nan 8.290 nan 0.000 0.531 251 S N -2.131 113.499 115.700 -0.117 0.000 2.618 251 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 251 S C 0.537 175.091 174.600 -0.076 0.000 1.138 251 S CA -0.482 57.678 58.200 -0.065 0.000 0.844 251 S CB 2.178 65.415 63.200 0.063 0.000 1.127 251 S HN 0.069 nan 8.310 nan 0.000 0.474 252 E N 1.023 121.186 120.200 -0.062 0.000 2.077 252 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 252 E C 1.799 178.387 176.600 -0.021 0.000 0.989 252 E CA 1.303 57.669 56.400 -0.057 0.000 0.800 252 E CB -0.130 29.529 29.700 -0.068 0.000 0.746 252 E HN 0.670 nan 8.360 nan 0.000 0.452 253 K N -0.383 120.048 120.400 0.051 0.000 2.097 253 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 253 K C 2.076 178.649 176.600 -0.045 0.000 1.049 253 K CA 1.326 57.643 56.287 0.050 0.000 0.933 253 K CB -0.305 32.282 32.500 0.145 0.000 0.717 253 K HN 0.235 nan 8.250 nan 0.000 0.442 254 G N 1.326 110.065 108.800 -0.100 0.000 2.418 254 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 254 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 254 G C 1.488 176.176 174.900 -0.354 0.000 1.158 254 G CA 0.589 45.528 45.100 -0.269 0.000 0.771 254 G HN 0.206 nan 8.290 nan 0.000 0.545 255 L N -0.192 120.900 121.223 -0.219 0.000 2.083 255 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 255 L C 2.946 179.808 176.870 -0.013 0.000 1.083 255 L CA 1.166 55.927 54.840 -0.131 0.000 0.752 255 L CB -0.276 41.729 42.059 -0.091 0.000 0.899 255 L HN 0.179 nan 8.230 nan 0.000 0.433 256 K N -0.013 120.378 120.400 -0.017 0.000 2.057 256 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 256 K C 2.012 178.649 176.600 0.061 0.000 1.049 256 K CA 1.491 57.792 56.287 0.025 0.000 0.931 256 K CB -0.072 32.434 32.500 0.011 0.000 0.714 256 K HN 0.139 nan 8.250 nan 0.000 0.440 257 E N 0.461 120.687 120.200 0.043 0.000 2.070 257 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 257 E C 1.377 178.167 176.600 0.317 0.000 1.004 257 E CA 1.458 57.932 56.400 0.122 0.000 0.805 257 E CB -0.077 29.662 29.700 0.064 0.000 0.744 257 E HN 0.162 nan 8.360 nan 0.000 0.451 258 F N -0.321 119.646 119.950 0.029 0.000 2.748 258 F HA 0.278 4.805 4.527 -0.000 0.000 0.299 258 F C 1.704 177.591 175.800 0.146 0.000 1.154 258 F CA 0.850 58.890 58.000 0.067 0.000 1.446 258 F CB -0.208 38.810 39.000 0.030 0.000 1.112 258 F HN 0.233 nan 8.300 nan 0.000 0.584 259 G N 0.948 109.910 108.800 0.270 0.000 2.198 259 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 259 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 259 G C -0.324 174.736 174.900 0.267 0.000 1.042 259 G CA 0.197 45.408 45.100 0.185 0.000 0.791 259 G HN 0.168 nan 8.290 nan 0.000 0.502 260 V N 0.150 120.183 119.914 0.197 0.000 2.448 260 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 260 V C 0.222 176.342 176.094 0.044 0.000 1.025 260 V CA -0.816 61.553 62.300 0.115 0.000 0.859 260 V CB 1.723 33.577 31.823 0.051 0.000 0.988 260 V HN 0.446 nan 8.190 nan 0.000 0.431 261 E N 3.318 123.537 120.200 0.032 0.000 2.214 261 E HA 0.347 4.697 4.350 -0.000 0.000 0.274 261 E C 0.174 176.767 176.600 -0.011 0.000 0.977 261 E CA -0.898 55.506 56.400 0.007 0.000 0.827 261 E CB 1.774 31.485 29.700 0.017 0.000 1.130 261 E HN 0.334 nan 8.360 nan 0.000 0.394 262 L N 2.061 123.279 121.223 -0.008 0.000 2.081 262 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 262 L C 2.185 179.082 176.870 0.045 0.000 1.080 262 L CA 2.072 56.926 54.840 0.023 0.000 0.754 262 L CB -1.081 41.009 42.059 0.052 0.000 0.893 262 L HN 0.826 nan 8.230 nan 0.000 0.433 263 A N -1.330 121.512 122.820 0.038 0.000 2.024 263 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 263 A C 2.299 179.902 177.584 0.032 0.000 1.164 263 A CA 1.956 54.021 52.037 0.047 0.000 0.643 263 A CB -0.496 18.526 19.000 0.035 0.000 0.806 263 A HN 0.448 nan 8.150 nan 0.000 0.451 264 M N -0.759 118.845 119.600 0.006 0.000 2.229 264 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 264 M C 1.870 178.142 176.300 -0.046 0.000 1.063 264 M CA 1.140 56.435 55.300 -0.008 0.000 1.114 264 M CB -0.369 32.228 32.600 -0.006 0.000 1.387 264 M HN 0.367 nan 8.290 nan 0.000 0.420 265 L N -0.592 120.562 121.223 -0.115 0.000 2.179 265 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 265 L C 1.857 178.659 176.870 -0.113 0.000 1.096 265 L CA 0.567 55.253 54.840 -0.257 0.000 0.779 265 L CB -0.828 40.791 42.059 -0.734 0.000 0.922 265 L HN 0.234 nan 8.230 nan 0.000 0.443 266 D N 0.410 120.851 120.400 0.068 0.000 2.104 266 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 266 D C 2.018 178.380 176.300 0.104 0.000 0.994 266 D CA 1.302 55.412 54.000 0.183 0.000 0.830 266 D CB -0.026 40.885 40.800 0.185 0.000 0.959 266 D HN 0.367 nan 8.370 nan 0.000 0.452 267 E N 0.395 120.633 120.200 0.063 0.000 2.110 267 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 267 E C 1.993 178.623 176.600 0.051 0.000 0.988 267 E CA 0.876 57.310 56.400 0.056 0.000 0.804 267 E CB 0.040 29.765 29.700 0.042 0.000 0.745 267 E HN 0.163 nan 8.360 nan 0.000 0.458 268 A N 1.451 124.286 122.820 0.024 0.000 1.908 268 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 268 A C 2.142 179.751 177.584 0.041 0.000 1.181 268 A CA 1.558 53.604 52.037 0.015 0.000 0.627 268 A CB -0.478 18.505 19.000 -0.028 0.000 0.818 268 A HN 0.187 nan 8.150 nan 0.000 0.445 269 R N -0.686 119.851 120.500 0.062 0.000 2.081 269 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 269 R C 2.468 178.812 176.300 0.073 0.000 1.131 269 R CA 1.204 57.353 56.100 0.081 0.000 0.960 269 R CB -0.461 29.918 30.300 0.131 0.000 0.856 269 R HN 0.520 nan 8.270 nan 0.000 0.436 270 A N 0.633 123.500 122.820 0.079 0.000 1.930 270 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 270 A C 2.337 179.981 177.584 0.100 0.000 1.175 270 A CA 1.088 53.169 52.037 0.074 0.000 0.627 270 A CB -0.343 18.701 19.000 0.073 0.000 0.815 270 A HN 0.103 nan 8.150 nan 0.000 0.443 271 V N -0.145 119.851 119.914 0.136 0.000 2.358 271 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 271 V C 2.833 179.075 176.094 0.247 0.000 1.047 271 V CA 1.825 64.275 62.300 0.251 0.000 1.035 271 V CB -1.351 30.566 31.823 0.157 0.000 0.658 271 V HN 0.597 nan 8.190 nan 0.000 0.452 272 G N -0.098 108.777 108.800 0.126 0.000 2.476 272 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 272 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 272 G C 1.753 176.688 174.900 0.058 0.000 1.164 272 G CA 1.181 46.331 45.100 0.084 0.000 0.768 272 G HN 0.619 nan 8.290 nan 0.000 0.560 273 A N 0.130 122.972 122.820 0.037 0.000 1.972 273 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 273 A C 2.156 179.702 177.584 -0.063 0.000 1.169 273 A CA 1.986 54.018 52.037 -0.007 0.000 0.635 273 A CB -0.297 18.701 19.000 -0.004 0.000 0.810 273 A HN 0.497 nan 8.150 nan 0.000 0.446 274 E N -2.273 117.869 120.200 -0.097 0.000 2.190 274 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 274 E C 0.889 177.177 176.600 -0.520 0.000 0.978 274 E CA 0.677 56.855 56.400 -0.370 0.000 0.839 274 E CB 0.084 29.447 29.700 -0.562 0.000 0.787 274 E HN 0.645 nan 8.360 nan 0.000 0.473 275 F N -0.283 119.649 119.950 -0.031 0.000 2.747 275 F HA 0.249 4.776 4.527 -0.000 0.000 0.305 275 F C 0.362 176.127 175.800 -0.058 0.000 1.065 275 F CA -0.603 57.371 58.000 -0.043 0.000 1.230 275 F CB 0.232 39.206 39.000 -0.043 0.000 1.027 275 F HN -0.235 nan 8.300 nan 0.000 0.607 276 N N 1.205 119.973 118.700 0.113 0.000 2.514 276 N HA 0.202 4.942 4.740 -0.000 0.000 0.277 276 N C -0.077 175.431 175.510 -0.002 0.000 1.126 276 N CA -0.113 52.962 53.050 0.042 0.000 0.978 276 N CB 0.486 38.991 38.487 0.030 0.000 1.106 276 N HN 0.009 nan 8.380 nan 0.000 0.461 277 R N 2.278 122.766 120.500 -0.021 0.000 4.164 277 R HA 0.252 4.592 4.340 -0.000 0.000 0.195 277 R C -0.489 175.803 176.300 -0.013 0.000 1.712 277 R CA 0.031 56.121 56.100 -0.016 0.000 1.457 277 R CB -0.303 29.986 30.300 -0.018 0.000 1.387 277 R HN 0.375 nan 8.270 nan 0.000 0.785 278 I N 0.616 121.163 120.570 -0.039 0.000 2.499 278 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 278 I C 0.928 177.002 176.117 -0.073 0.000 1.048 278 I CA -0.532 60.721 61.300 -0.079 0.000 1.062 278 I CB 1.673 39.609 38.000 -0.106 0.000 1.238 278 I HN 0.310 nan 8.210 nan 0.000 0.426 279 A N 5.294 128.065 122.820 -0.081 0.000 1.874 279 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 279 A C 1.344 178.892 177.584 -0.059 0.000 1.189 279 A CA 1.190 53.192 52.037 -0.059 0.000 0.615 279 A CB -0.564 18.406 19.000 -0.050 0.000 0.830 279 A HN 0.755 nan 8.150 nan 0.000 0.443 280 G N -1.381 107.368 108.800 -0.085 0.000 2.570 280 G HA2 0.366 4.325 3.960 -0.000 0.000 0.276 280 G HA3 0.366 4.325 3.960 -0.000 0.000 0.276 280 G C 0.294 175.161 174.900 -0.055 0.000 1.346 280 G CA -0.113 44.949 45.100 -0.064 0.000 1.034 280 G HN 0.213 nan 8.290 nan 0.000 0.512 281 E N -0.546 119.639 120.200 -0.025 0.000 2.481 281 E HA 0.037 4.387 4.350 -0.000 0.000 0.198 281 E C -0.044 176.558 176.600 0.004 0.000 1.027 281 E CA 0.017 56.411 56.400 -0.009 0.000 0.900 281 E CB 0.206 29.909 29.700 0.005 0.000 0.993 281 E HN 0.433 nan 8.360 nan 0.000 0.482 282 N N 0.186 118.889 118.700 0.004 0.000 2.400 282 N HA 0.143 4.883 4.740 -0.000 0.000 0.288 282 N C 0.273 175.768 175.510 -0.025 0.000 1.024 282 N CA -0.332 52.750 53.050 0.052 0.000 0.894 282 N CB 1.448 40.053 38.487 0.198 0.000 1.173 282 N HN 0.053 nan 8.380 nan 0.000 0.487 283 C N 0.338 119.643 119.300 0.008 0.000 4.095 283 C HA 0.400 4.860 4.460 -0.000 0.000 0.327 283 C C -0.233 174.753 174.990 -0.006 0.000 1.811 283 C CA -0.626 58.373 59.018 -0.031 0.000 1.785 283 C CB -1.042 26.675 27.740 -0.039 0.000 3.120 283 C HN 0.526 nan 8.230 nan 0.000 0.621 284 L N 1.719 122.926 121.223 -0.026 0.000 2.379 284 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 284 L C -0.636 176.138 176.870 -0.160 0.000 1.084 284 L CA -0.420 54.311 54.840 -0.183 0.000 0.802 284 L CB 1.183 43.021 42.059 -0.370 0.000 1.175 284 L HN 0.277 nan 8.230 nan 0.000 0.448 285 Y N 2.594 122.627 120.300 -0.445 0.000 2.331 285 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 285 Y C -1.436 174.288 175.900 -0.294 0.000 1.020 285 Y CA -1.802 56.174 58.100 -0.206 0.000 1.136 285 Y CB 0.999 39.511 38.460 0.087 0.000 1.157 285 Y HN 0.213 nan 8.280 nan 0.000 0.444 286 F N 3.418 123.555 119.950 0.312 0.000 2.492 286 F HA 0.618 5.145 4.527 -0.000 0.000 0.327 286 F C 0.143 176.008 175.800 0.107 0.000 1.079 286 F CA -1.018 56.972 58.000 -0.018 0.000 0.967 286 F CB 1.788 40.810 39.000 0.036 0.000 1.169 286 F HN 0.382 nan 8.300 nan 0.000 0.472 287 E N 0.127 120.458 120.200 0.217 0.000 2.277 287 E HA 0.649 4.999 4.350 -0.000 0.000 0.266 287 E C -0.755 175.964 176.600 0.197 0.000 0.901 287 E CA -0.693 55.863 56.400 0.260 0.000 0.782 287 E CB 2.677 32.542 29.700 0.275 0.000 1.228 287 E HN 0.750 nan 8.360 nan 0.000 0.424 288 T N -1.770 112.905 114.554 0.201 0.000 2.654 288 T HA 0.883 5.233 4.350 -0.000 0.000 0.289 288 T C -0.199 174.594 174.700 0.154 0.000 1.062 288 T CA -0.629 61.579 62.100 0.179 0.000 1.041 288 T CB 1.950 70.968 68.868 0.249 0.000 1.417 288 T HN 0.682 nan 8.240 nan 0.000 0.510 289 G N 0.127 108.999 108.800 0.119 0.000 2.341 289 G HA2 0.371 4.331 3.960 -0.000 0.000 0.300 289 G HA3 0.371 4.331 3.960 -0.000 0.000 0.300 289 G C -1.492 173.437 174.900 0.049 0.000 1.706 289 G CA -1.008 44.160 45.100 0.113 0.000 0.916 289 G HN 0.835 nan 8.290 nan 0.000 0.716 290 Q N -0.078 119.750 119.800 0.047 0.000 2.330 290 Q HA 0.413 4.753 4.340 -0.000 0.000 0.279 290 Q C 1.395 177.335 176.000 -0.100 0.000 1.024 290 Q CA 1.570 57.364 55.803 -0.014 0.000 0.900 290 Q CB 1.121 29.880 28.738 0.036 0.000 1.221 290 Q HN 2.037 nan 8.270 nan 0.000 0.396 291 G N 0.807 109.446 108.800 -0.268 0.000 2.259 291 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 291 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 291 G C 1.018 175.521 174.900 -0.663 0.000 1.001 291 G CA 0.389 45.029 45.100 -0.765 0.000 0.627 291 G HN 0.690 nan 8.290 nan 0.000 0.501 292 S N 1.104 116.636 115.700 -0.280 0.000 2.355 292 S HA 0.281 4.751 4.470 -0.000 0.000 0.222 292 S C 2.637 177.131 174.600 -0.177 0.000 1.031 292 S CA 2.008 60.133 58.200 -0.125 0.000 0.993 292 S CB -0.624 62.589 63.200 0.023 0.000 0.859 292 S HN 1.767 nan 8.310 nan 0.000 0.453 293 A N 2.019 124.716 122.820 -0.205 0.000 1.908 293 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 293 A C 2.275 179.758 177.584 -0.168 0.000 1.181 293 A CA 1.689 53.612 52.037 -0.189 0.000 0.627 293 A CB -1.019 17.891 19.000 -0.150 0.000 0.818 293 A HN 0.544 nan 8.150 nan 0.000 0.445 294 L N 0.003 121.112 121.223 -0.190 0.000 2.042 294 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 294 L C 2.580 179.408 176.870 -0.070 0.000 1.076 294 L CA 2.646 57.405 54.840 -0.135 0.000 0.749 294 L CB -0.956 41.019 42.059 -0.140 0.000 0.893 294 L HN 0.365 nan 8.230 nan 0.000 0.432 295 S N -0.774 114.868 115.700 -0.097 0.000 2.383 295 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 295 S C 1.935 176.552 174.600 0.028 0.000 1.030 295 S CA 1.118 59.356 58.200 0.064 0.000 1.002 295 S CB -0.434 62.831 63.200 0.109 0.000 0.829 295 S HN 0.628 nan 8.310 nan 0.000 0.467 296 A N -0.179 122.619 122.820 -0.036 0.000 2.238 296 A HA 0.476 4.796 4.320 -0.000 0.000 0.208 296 A C 1.577 179.103 177.584 -0.096 0.000 1.177 296 A CA 0.812 52.818 52.037 -0.051 0.000 0.804 296 A CB -1.197 17.739 19.000 -0.107 0.000 0.823 296 A HN 1.348 nan 8.150 nan 0.000 0.482 297 G N -1.768 106.966 108.800 -0.110 0.000 2.305 297 G HA2 0.002 3.962 3.960 -0.000 0.000 0.287 297 G HA3 0.002 3.962 3.960 -0.000 0.000 0.287 297 G C 0.576 175.275 174.900 -0.336 0.000 1.036 297 G CA 0.415 45.410 45.100 -0.175 0.000 0.887 297 G HN 1.633 nan 8.290 nan 0.000 0.505 298 A N -0.263 122.368 122.820 -0.314 0.000 2.610 298 A HA 0.435 4.755 4.320 -0.000 0.000 0.291 298 A C 1.612 179.075 177.584 -0.202 0.000 1.116 298 A CA 0.776 52.584 52.037 -0.381 0.000 0.963 298 A CB -0.015 18.887 19.000 -0.163 0.000 1.220 298 A HN 0.665 nan 8.150 nan 0.000 0.530 299 N N -0.401 118.178 118.700 -0.202 0.000 2.392 299 N HA -0.032 4.708 4.740 -0.000 0.000 0.177 299 N C 0.054 175.644 175.510 0.133 0.000 1.066 299 N CA 0.276 53.317 53.050 -0.014 0.000 0.895 299 N CB -0.532 37.925 38.487 -0.050 0.000 0.988 299 N HN 0.258 nan 8.380 nan 0.000 0.457 300 F N 0.959 120.887 119.950 -0.037 0.000 3.067 300 F HA -0.158 4.369 4.527 -0.000 0.000 0.279 300 F C 1.522 177.312 175.800 -0.017 0.000 0.945 300 F CA 0.811 58.795 58.000 -0.026 0.000 0.948 300 F CB -1.812 37.169 39.000 -0.032 0.000 0.898 300 F HN 0.408 nan 8.300 nan 0.000 0.746 301 G N -1.481 107.366 108.800 0.078 0.000 2.179 301 G HA2 0.012 3.972 3.960 -0.000 0.000 0.260 301 G HA3 0.012 3.972 3.960 -0.000 0.000 0.260 301 G C 0.301 175.234 174.900 0.056 0.000 0.977 301 G CA -0.014 45.123 45.100 0.062 0.000 0.641 301 G HN 1.608 nan 8.290 nan 0.000 0.533 302 A N 0.827 123.683 122.820 0.061 0.000 2.316 302 A HA 0.586 4.906 4.320 -0.000 0.000 0.284 302 A C 0.627 178.221 177.584 0.017 0.000 1.115 302 A CA 0.268 52.328 52.037 0.038 0.000 0.812 302 A CB 0.413 19.437 19.000 0.039 0.000 1.064 302 A HN 0.731 nan 8.150 nan 0.000 0.489 303 D N 1.528 121.935 120.400 0.011 0.000 2.361 303 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 303 D C 0.802 177.097 176.300 -0.009 0.000 1.200 303 D CA 0.151 54.155 54.000 0.008 0.000 0.915 303 D CB 0.663 41.470 40.800 0.011 0.000 1.170 303 D HN 0.716 nan 8.370 nan 0.000 0.444 304 Q N 0.171 119.965 119.800 -0.010 0.000 2.378 304 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 304 Q C 1.676 177.656 176.000 -0.035 0.000 0.954 304 Q CA 0.600 56.381 55.803 -0.037 0.000 0.901 304 Q CB -0.074 28.640 28.738 -0.040 0.000 0.981 304 Q HN 0.366 nan 8.270 nan 0.000 0.483 305 V N 1.509 121.418 119.914 -0.008 0.000 2.379 305 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 305 V C 2.143 178.221 176.094 -0.026 0.000 1.044 305 V CA 2.102 64.403 62.300 0.001 0.000 1.036 305 V CB -0.645 31.196 31.823 0.030 0.000 0.664 305 V HN 0.451 nan 8.190 nan 0.000 0.453 306 T N 0.023 114.562 114.554 -0.024 0.000 2.746 306 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 306 T C 1.970 176.626 174.700 -0.074 0.000 1.039 306 T CA 1.419 63.499 62.100 -0.034 0.000 1.142 306 T CB -0.276 68.580 68.868 -0.019 0.000 0.866 306 T HN 0.164 nan 8.240 nan 0.000 0.444 307 M N 0.994 120.546 119.600 -0.079 0.000 2.175 307 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 307 M C 2.330 178.521 176.300 -0.183 0.000 1.063 307 M CA 1.307 56.541 55.300 -0.109 0.000 1.119 307 M CB -1.106 31.438 32.600 -0.093 0.000 1.377 307 M HN 0.222 nan 8.290 nan 0.000 0.415 308 E N 0.603 120.679 120.200 -0.207 0.000 2.106 308 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 308 E C 1.931 178.113 176.600 -0.698 0.000 0.984 308 E CA 1.627 57.812 56.400 -0.360 0.000 0.806 308 E CB -0.155 29.411 29.700 -0.224 0.000 0.750 308 E HN 0.369 nan 8.360 nan 0.000 0.458 309 A N 0.750 123.316 122.820 -0.423 0.000 1.933 309 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 309 A C 2.191 179.610 177.584 -0.273 0.000 1.175 309 A CA 1.665 53.503 52.037 -0.332 0.000 0.628 309 A CB -0.482 18.478 19.000 -0.067 0.000 0.814 309 A HN 0.223 nan 8.150 nan 0.000 0.444 310 R N -0.488 119.881 120.500 -0.219 0.000 2.115 310 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 310 R C 1.819 178.018 176.300 -0.168 0.000 1.111 310 R CA 1.039 57.049 56.100 -0.151 0.000 0.976 310 R CB -0.308 29.918 30.300 -0.123 0.000 0.870 310 R HN 0.484 nan 8.270 nan 0.000 0.445 311 N N 0.199 118.740 118.700 -0.265 0.000 2.094 311 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 311 N C 1.500 176.990 175.510 -0.033 0.000 1.023 311 N CA 1.477 54.403 53.050 -0.207 0.000 0.857 311 N CB -0.254 38.077 38.487 -0.260 0.000 1.013 311 N HN 0.244 nan 8.380 nan 0.000 0.426 312 Y N 0.398 120.690 120.300 -0.013 0.000 2.242 312 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 312 Y C 2.611 178.513 175.900 0.004 0.000 1.137 312 Y CA 0.514 58.621 58.100 0.011 0.000 1.181 312 Y CB -1.233 37.235 38.460 0.013 0.000 0.989 312 Y HN 0.018 nan 8.280 nan 0.000 0.527 313 G N 0.280 109.147 108.800 0.111 0.000 2.418 313 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 313 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 313 G C 1.746 176.664 174.900 0.029 0.000 1.158 313 G CA 1.099 46.228 45.100 0.048 0.000 0.771 313 G HN 0.383 nan 8.290 nan 0.000 0.545 314 L N 1.293 122.515 121.223 -0.001 0.000 2.027 314 L HA 0.230 4.570 4.340 -0.000 0.000 0.206 314 L C 2.970 179.884 176.870 0.073 0.000 1.074 314 L CA 2.236 57.069 54.840 -0.011 0.000 0.745 314 L CB -0.775 41.236 42.059 -0.080 0.000 0.898 314 L HN 0.202 nan 8.230 nan 0.000 0.433 315 A N -0.238 122.616 122.820 0.056 0.000 1.933 315 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 315 A C 2.422 180.191 177.584 0.308 0.000 1.175 315 A CA 1.604 53.731 52.037 0.151 0.000 0.628 315 A CB -0.648 18.490 19.000 0.230 0.000 0.814 315 A HN 0.502 nan 8.150 nan 0.000 0.444 316 R N -0.305 120.310 120.500 0.192 0.000 2.127 316 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 316 R C 1.879 178.233 176.300 0.090 0.000 1.134 316 R CA 2.219 58.400 56.100 0.135 0.000 0.975 316 R CB -1.095 29.253 30.300 0.081 0.000 0.865 316 R HN 0.734 nan 8.270 nan 0.000 0.447 317 H N -1.381 117.650 119.070 -0.065 0.000 2.457 317 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 317 H C 0.479 175.603 175.328 -0.339 0.000 1.092 317 H CA 2.075 57.956 56.048 -0.278 0.000 1.309 317 H CB -0.019 29.440 29.762 -0.505 0.000 1.382 317 H HN 0.402 nan 8.280 nan 0.000 0.535 318 Y N -0.474 119.930 120.300 0.174 0.000 2.485 318 Y HA 0.126 4.676 4.550 -0.000 0.000 0.260 318 Y C 0.467 176.451 175.900 0.139 0.000 1.173 318 Y CA 0.049 58.257 58.100 0.180 0.000 1.252 318 Y CB 0.319 39.011 38.460 0.387 0.000 1.123 318 Y HN 0.111 nan 8.280 nan 0.000 0.524 319 D N 1.714 122.229 120.400 0.191 0.000 2.810 319 D HA -0.157 4.483 4.640 -0.000 0.000 0.224 319 D C -2.558 173.832 176.300 0.151 0.000 1.222 319 D CA -0.014 54.065 54.000 0.133 0.000 0.698 319 D CB 0.070 40.906 40.800 0.060 0.000 0.961 319 D HN 0.176 nan 8.370 nan 0.000 0.403 320 P HA 0.027 nan 4.420 nan 0.000 0.274 320 P C 0.859 178.222 177.300 0.105 0.000 1.237 320 P CA -0.569 62.584 63.100 0.089 0.000 0.793 320 P CB 0.479 32.202 31.700 0.039 0.000 0.977 321 F N 2.455 122.364 119.950 -0.068 0.000 2.146 321 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 321 F C 0.936 176.666 175.800 -0.118 0.000 1.096 321 F CA 1.162 59.103 58.000 -0.097 0.000 1.275 321 F CB -0.081 38.834 39.000 -0.142 0.000 1.008 321 F HN 0.247 nan 8.300 nan 0.000 0.480 322 I N -1.649 118.780 120.570 -0.235 0.000 2.827 322 I HA 0.591 4.760 4.170 -0.000 0.000 0.298 322 I C -1.600 174.599 176.117 0.136 0.000 1.235 322 I CA -1.143 59.987 61.300 -0.284 0.000 1.021 322 I CB 2.182 39.705 38.000 -0.794 0.000 1.259 322 I HN -0.357 nan 8.210 nan 0.000 0.427 323 V N 4.155 124.232 119.914 0.271 0.000 2.709 323 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 323 V C -0.906 175.399 176.094 0.352 0.000 1.062 323 V CA -0.470 62.065 62.300 0.392 0.000 0.901 323 V CB 2.076 34.069 31.823 0.283 0.000 1.003 323 V HN 0.977 nan 8.190 nan 0.000 0.425 324 N N 0.805 119.729 118.700 0.375 0.000 2.260 324 N HA 0.281 5.021 4.740 -0.000 0.000 0.293 324 N C -0.675 174.940 175.510 0.175 0.000 1.058 324 N CA -0.426 52.703 53.050 0.132 0.000 0.824 324 N CB 2.264 40.704 38.487 -0.079 0.000 1.551 324 N HN 0.513 nan 8.380 nan 0.000 0.475 325 T N 0.233 114.872 114.554 0.143 0.000 2.926 325 T HA 0.182 4.532 4.350 -0.000 0.000 0.307 325 T C -0.147 174.620 174.700 0.111 0.000 1.059 325 T CA -0.248 61.956 62.100 0.174 0.000 1.122 325 T CB 0.124 69.118 68.868 0.209 0.000 0.972 325 T HN 0.331 nan 8.240 nan 0.000 0.545 326 V N 7.379 127.354 119.914 0.102 0.000 2.240 326 V HA 0.242 4.362 4.120 -0.000 0.000 0.265 326 V C 1.384 177.580 176.094 0.171 0.000 1.073 326 V CA -0.443 61.902 62.300 0.076 0.000 0.857 326 V CB 0.333 32.084 31.823 -0.120 0.000 1.114 326 V HN 0.858 nan 8.190 nan 0.000 0.469 327 V N 4.372 124.392 119.914 0.177 0.000 2.295 327 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 327 V C 1.747 177.962 176.094 0.202 0.000 1.049 327 V CA 2.570 64.977 62.300 0.177 0.000 1.024 327 V CB 0.066 31.982 31.823 0.155 0.000 0.648 327 V HN 0.866 nan 8.190 nan 0.000 0.447 328 G N -2.127 106.816 108.800 0.239 0.000 4.547 328 G HA2 0.130 4.090 3.960 -0.000 0.000 0.301 328 G HA3 0.130 4.090 3.960 -0.000 0.000 0.301 328 G C 0.498 175.553 174.900 0.259 0.000 1.240 328 G CA -0.069 45.171 45.100 0.232 0.000 0.970 328 G HN 0.466 nan 8.290 nan 0.000 0.574 329 F N 0.157 120.158 119.950 0.084 0.000 2.456 329 F HA 0.208 4.735 4.527 -0.000 0.000 0.298 329 F C 1.890 177.697 175.800 0.012 0.000 1.104 329 F CA 0.960 58.944 58.000 -0.027 0.000 1.435 329 F CB 0.332 39.270 39.000 -0.104 0.000 1.078 329 F HN 0.210 nan 8.300 nan 0.000 0.546 330 I N -0.890 119.727 120.570 0.079 0.000 2.726 330 I HA 0.317 4.487 4.170 -0.000 0.000 0.243 330 I C 1.083 177.243 176.117 0.071 0.000 1.082 330 I CA 0.656 61.996 61.300 0.068 0.000 1.447 330 I CB -0.306 37.872 38.000 0.298 0.000 1.250 330 I HN 0.090 nan 8.210 nan 0.000 0.453 331 G N -0.151 108.661 108.800 0.019 0.000 2.313 331 G HA2 0.129 4.089 3.960 -0.000 0.000 0.296 331 G HA3 0.129 4.089 3.960 -0.000 0.000 0.296 331 G C -2.610 172.140 174.900 -0.251 0.000 1.356 331 G CA -0.348 44.591 45.100 -0.268 0.000 0.833 331 G HN -0.190 nan 8.290 nan 0.000 0.552 332 P HA -0.018 nan 4.420 nan 0.000 0.226 332 P C 1.377 178.633 177.300 -0.072 0.000 1.153 332 P CA 1.309 64.258 63.100 -0.252 0.000 0.777 332 P CB 0.178 31.616 31.700 -0.436 0.000 0.794 333 E N -0.098 119.965 120.200 -0.227 0.000 2.268 333 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 333 E C 1.123 177.527 176.600 -0.326 0.000 0.995 333 E CA 1.201 57.412 56.400 -0.314 0.000 0.836 333 E CB -0.913 28.482 29.700 -0.508 0.000 0.763 333 E HN 0.414 nan 8.360 nan 0.000 0.491 334 Y N 0.178 120.513 120.300 0.058 0.000 2.609 334 Y HA 0.356 4.906 4.550 -0.000 0.000 0.281 334 Y C 1.100 177.044 175.900 0.074 0.000 1.132 334 Y CA -0.430 57.707 58.100 0.062 0.000 1.264 334 Y CB 0.907 39.402 38.460 0.059 0.000 1.325 334 Y HN -0.184 nan 8.280 nan 0.000 0.514 335 L N -0.334 121.010 121.223 0.202 0.000 2.446 335 L HA 0.227 4.567 4.340 -0.000 0.000 0.268 335 L C -0.288 176.651 176.870 0.115 0.000 0.975 335 L CA -0.620 54.314 54.840 0.157 0.000 0.848 335 L CB 1.528 43.675 42.059 0.147 0.000 1.225 335 L HN 0.122 nan 8.230 nan 0.000 0.410 336 Y N 3.378 123.686 120.300 0.014 0.000 2.243 336 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 336 Y C 0.983 176.873 175.900 -0.016 0.000 1.124 336 Y CA 1.100 59.189 58.100 -0.017 0.000 1.159 336 Y CB 0.536 38.987 38.460 -0.014 0.000 1.008 336 Y HN 0.842 nan 8.280 nan 0.000 0.527 337 N N -2.249 116.511 118.700 0.099 0.000 3.316 337 N HA 0.132 4.872 4.740 -0.000 0.000 0.300 337 N C -0.081 175.446 175.510 0.029 0.000 1.567 337 N CA -0.055 53.018 53.050 0.037 0.000 0.821 337 N CB 0.024 38.603 38.487 0.153 0.000 1.748 337 N HN -0.208 nan 8.380 nan 0.000 0.603 338 D N -0.029 120.371 120.400 0.000 0.000 2.103 338 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 338 D C 1.652 177.968 176.300 0.026 0.000 0.997 338 D CA 1.791 55.787 54.000 -0.007 0.000 0.833 338 D CB -0.071 40.713 40.800 -0.026 0.000 0.961 338 D HN 0.579 nan 8.370 nan 0.000 0.447 339 R N 0.425 120.947 120.500 0.037 0.000 2.083 339 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 339 R C 2.139 178.472 176.300 0.055 0.000 1.137 339 R CA 1.624 57.749 56.100 0.041 0.000 0.951 339 R CB -0.100 30.225 30.300 0.042 0.000 0.851 339 R HN 0.308 nan 8.270 nan 0.000 0.434 340 Q N -0.083 119.760 119.800 0.072 0.000 2.079 340 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 340 Q C 2.253 178.306 176.000 0.087 0.000 0.974 340 Q CA 1.529 57.382 55.803 0.083 0.000 0.840 340 Q CB -0.019 28.784 28.738 0.108 0.000 0.898 340 Q HN 0.438 nan 8.270 nan 0.000 0.430 341 I N 0.475 121.096 120.570 0.085 0.000 2.252 341 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 341 I C 2.161 178.332 176.117 0.090 0.000 1.102 341 I CA 1.051 62.408 61.300 0.095 0.000 1.385 341 I CB -0.209 37.849 38.000 0.096 0.000 1.064 341 I HN 0.192 nan 8.210 nan 0.000 0.414 342 I N 0.477 121.089 120.570 0.070 0.000 2.127 342 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 342 I C 2.788 178.948 176.117 0.072 0.000 1.075 342 I CA 1.345 62.683 61.300 0.064 0.000 1.334 342 I CB -0.339 37.689 38.000 0.045 0.000 1.040 342 I HN 0.189 nan 8.210 nan 0.000 0.405 343 R N 1.613 122.154 120.500 0.068 0.000 2.091 343 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 343 R C 2.155 178.507 176.300 0.087 0.000 1.136 343 R CA 2.013 58.153 56.100 0.067 0.000 0.959 343 R CB -0.752 29.582 30.300 0.056 0.000 0.856 343 R HN 0.364 nan 8.270 nan 0.000 0.437 344 A N -0.369 122.509 122.820 0.097 0.000 1.902 344 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 344 A C 2.423 180.091 177.584 0.139 0.000 1.181 344 A CA 1.586 53.693 52.037 0.116 0.000 0.623 344 A CB -1.403 17.668 19.000 0.118 0.000 0.818 344 A HN 0.548 nan 8.150 nan 0.000 0.443 345 G N 0.003 108.881 108.800 0.130 0.000 2.440 345 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 345 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 345 G C 1.549 176.548 174.900 0.164 0.000 1.154 345 G CA 1.116 46.298 45.100 0.136 0.000 0.767 345 G HN 0.442 nan 8.290 nan 0.000 0.552 346 L N -0.033 121.279 121.223 0.148 0.000 2.056 346 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 346 L C 2.881 179.884 176.870 0.221 0.000 1.078 346 L CA 1.269 56.216 54.840 0.178 0.000 0.749 346 L CB -0.519 41.611 42.059 0.118 0.000 0.901 346 L HN 0.287 nan 8.230 nan 0.000 0.433 347 E N 0.252 120.560 120.200 0.181 0.000 2.031 347 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 347 E C 1.841 178.620 176.600 0.298 0.000 0.994 347 E CA 1.514 58.040 56.400 0.210 0.000 0.800 347 E CB -0.086 29.706 29.700 0.154 0.000 0.752 347 E HN 0.436 nan 8.360 nan 0.000 0.447 348 D N -0.267 120.300 120.400 0.280 0.000 2.104 348 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 348 D C 1.827 178.280 176.300 0.255 0.000 0.994 348 D CA 1.147 55.361 54.000 0.357 0.000 0.830 348 D CB -0.521 40.468 40.800 0.316 0.000 0.959 348 D HN 0.310 nan 8.370 nan 0.000 0.452 349 H N -0.557 118.585 119.070 0.121 0.000 2.321 349 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 349 H C 2.214 177.578 175.328 0.060 0.000 1.087 349 H CA 1.276 57.346 56.048 0.037 0.000 1.319 349 H CB -0.373 29.422 29.762 0.056 0.000 1.379 349 H HN 0.144 nan 8.280 nan 0.000 0.501 350 F N 1.329 121.218 119.950 -0.101 0.000 2.095 350 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 350 F C 2.650 178.397 175.800 -0.089 0.000 1.104 350 F CA 1.712 59.632 58.000 -0.134 0.000 1.232 350 F CB -0.378 38.628 39.000 0.010 0.000 0.987 350 F HN 0.095 nan 8.300 nan 0.000 0.475 351 M N 0.069 119.725 119.600 0.094 0.000 2.159 351 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 351 M C 2.493 178.754 176.300 -0.065 0.000 1.063 351 M CA 1.632 56.984 55.300 0.088 0.000 1.110 351 M CB -1.237 31.609 32.600 0.410 0.000 1.374 351 M HN 0.375 nan 8.290 nan 0.000 0.411 352 G N 0.585 109.175 108.800 -0.351 0.000 2.421 352 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 352 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 352 G C 1.694 176.377 174.900 -0.362 0.000 1.171 352 G CA 0.692 45.411 45.100 -0.636 0.000 0.775 352 G HN 0.242 nan 8.290 nan 0.000 0.543 353 K N -0.096 120.060 120.400 -0.406 0.000 2.097 353 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 353 K C 2.374 178.786 176.600 -0.313 0.000 1.050 353 K CA 0.454 56.531 56.287 -0.350 0.000 0.938 353 K CB -0.702 31.535 32.500 -0.437 0.000 0.718 353 K HN 0.322 nan 8.250 nan 0.000 0.442 354 L N 1.579 122.540 121.223 -0.436 0.000 2.083 354 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 354 L C 1.719 178.489 176.870 -0.166 0.000 1.083 354 L CA 1.695 56.324 54.840 -0.352 0.000 0.752 354 L CB -0.612 41.134 42.059 -0.522 0.000 0.899 354 L HN -0.013 nan 8.230 nan 0.000 0.433 355 S N -0.159 115.467 115.700 -0.123 0.000 2.555 355 S HA 0.194 4.664 4.470 -0.000 0.000 0.230 355 S C 1.357 175.934 174.600 -0.039 0.000 0.978 355 S CA 0.649 58.828 58.200 -0.035 0.000 0.934 355 S CB -0.456 62.778 63.200 0.056 0.000 0.766 355 S HN 0.771 nan 8.310 nan 0.000 0.533 356 G N 2.017 110.771 108.800 -0.076 0.000 2.160 356 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 356 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 356 G C 0.058 174.939 174.900 -0.033 0.000 1.022 356 G CA 0.391 45.461 45.100 -0.051 0.000 0.741 356 G HN 0.667 nan 8.290 nan 0.000 0.508 357 I N -2.694 117.843 120.570 -0.055 0.000 2.822 357 I HA 0.821 4.991 4.170 -0.000 0.000 0.312 357 I C 0.703 176.787 176.117 -0.054 0.000 1.011 357 I CA -0.861 60.423 61.300 -0.026 0.000 1.105 357 I CB 2.069 40.075 38.000 0.011 0.000 1.291 357 I HN 0.039 nan 8.210 nan 0.000 0.474 358 S N 4.102 119.785 115.700 -0.028 0.000 3.919 358 S HA 0.286 4.756 4.470 -0.000 0.000 0.245 358 S C -0.145 174.461 174.600 0.010 0.000 1.344 358 S CA -0.580 57.590 58.200 -0.050 0.000 0.896 358 S CB -0.781 62.334 63.200 -0.141 0.000 1.557 358 S HN 0.500 nan 8.310 nan 0.000 0.468 359 M N 4.735 124.335 119.600 -0.000 0.000 2.108 359 M HA 0.585 5.065 4.480 -0.000 0.000 0.354 359 M C 0.363 176.691 176.300 0.047 0.000 1.229 359 M CA -0.113 55.189 55.300 0.004 0.000 1.081 359 M CB 0.681 33.219 32.600 -0.103 0.000 1.606 359 M HN 0.517 nan 8.290 nan 0.000 0.467 360 G N 2.488 111.199 108.800 -0.149 0.000 3.016 360 G HA2 0.718 4.678 3.960 -0.000 0.000 0.270 360 G HA3 0.718 4.678 3.960 -0.000 0.000 0.270 360 G C -1.687 172.972 174.900 -0.402 0.000 1.352 360 G CA -0.584 44.160 45.100 -0.592 0.000 1.060 360 G HN 0.807 nan 8.290 nan 0.000 0.538 361 C N 0.237 119.273 119.300 -0.440 0.000 2.642 361 C HA 0.533 4.993 4.460 -0.000 0.000 0.344 361 C C -1.154 173.749 174.990 -0.144 0.000 1.110 361 C CA -0.938 57.971 59.018 -0.183 0.000 1.298 361 C CB 1.058 28.753 27.740 -0.074 0.000 1.827 361 C HN 0.716 nan 8.230 nan 0.000 0.467 362 D N 4.508 124.884 120.400 -0.040 0.000 2.383 362 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 362 D C 0.140 176.502 176.300 0.104 0.000 1.263 362 D CA 0.015 54.044 54.000 0.048 0.000 0.936 362 D CB 0.069 40.926 40.800 0.095 0.000 1.053 362 D HN 0.675 nan 8.370 nan 0.000 0.507 363 C N 5.232 124.583 119.300 0.085 0.000 2.595 363 C HA 0.344 4.804 4.460 -0.000 0.000 0.374 363 C C 0.918 176.003 174.990 0.158 0.000 1.250 363 C CA -0.897 58.190 59.018 0.114 0.000 1.595 363 C CB -2.186 25.607 27.740 0.088 0.000 2.257 363 C HN 0.700 nan 8.230 nan 0.000 0.568 364 C N 3.860 123.298 119.300 0.230 0.000 3.318 364 C HA 0.995 5.455 4.460 -0.000 0.000 0.322 364 C C -1.070 174.141 174.990 0.368 0.000 1.398 364 C CA -1.030 58.155 59.018 0.279 0.000 1.339 364 C CB 1.103 29.125 27.740 0.471 0.000 1.668 364 C HN 0.869 nan 8.230 nan 0.000 0.462 365 Y N -0.860 119.559 120.300 0.198 0.000 2.638 365 Y HA 0.823 5.373 4.550 -0.000 0.000 0.335 365 Y C -0.285 175.713 175.900 0.163 0.000 1.155 365 Y CA -0.254 57.927 58.100 0.135 0.000 1.046 365 Y CB 0.766 39.254 38.460 0.048 0.000 1.303 365 Y HN 1.069 nan 8.280 nan 0.000 0.460 366 T N -1.779 112.872 114.554 0.162 0.000 2.949 366 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 366 T C -0.039 174.786 174.700 0.208 0.000 1.034 366 T CA -0.945 61.222 62.100 0.111 0.000 1.018 366 T CB 1.409 70.376 68.868 0.167 0.000 1.135 366 T HN 0.739 nan 8.240 nan 0.000 0.532 367 N N -0.024 118.791 118.700 0.192 0.000 2.467 367 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 367 N C 1.221 176.839 175.510 0.180 0.000 1.106 367 N CA 0.672 53.827 53.050 0.175 0.000 0.892 367 N CB -0.256 38.288 38.487 0.095 0.000 0.969 367 N HN 0.909 nan 8.380 nan 0.000 0.454 368 H N -2.065 116.998 119.070 -0.011 0.000 2.586 368 H HA 0.585 5.141 4.556 -0.000 0.000 0.273 368 H C 0.514 175.786 175.328 -0.094 0.000 0.997 368 H CA -0.526 55.494 56.048 -0.047 0.000 1.177 368 H CB 0.370 30.101 29.762 -0.053 0.000 1.471 368 H HN -0.030 nan 8.280 nan 0.000 0.538 369 A N 0.888 123.559 122.820 -0.248 0.000 2.279 369 A HA 0.172 4.492 4.320 -0.000 0.000 0.303 369 A C -0.395 177.040 177.584 -0.249 0.000 1.108 369 A CA -0.571 51.270 52.037 -0.326 0.000 0.830 369 A CB 0.560 19.430 19.000 -0.218 0.000 1.106 369 A HN 0.407 nan 8.150 nan 0.000 0.493 370 D N 0.578 120.740 120.400 -0.396 0.000 2.608 370 D HA 0.504 5.144 4.640 -0.000 0.000 0.224 370 D C -0.065 176.131 176.300 -0.173 0.000 1.123 370 D CA 1.059 54.898 54.000 -0.269 0.000 1.030 370 D CB -0.449 40.168 40.800 -0.306 0.000 1.093 370 D HN 0.768 nan 8.370 nan 0.000 0.497 371 A N 2.320 125.034 122.820 -0.176 0.000 2.610 371 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 371 A C -1.282 176.004 177.584 -0.496 0.000 1.086 371 A CA -0.851 51.006 52.037 -0.301 0.000 0.677 371 A CB 1.497 20.323 19.000 -0.290 0.000 1.278 371 A HN 0.397 nan 8.150 nan 0.000 0.414 372 D N -1.232 118.737 120.400 -0.718 0.000 2.812 372 D HA 0.431 5.071 4.640 -0.000 0.000 0.318 372 D C 0.499 176.320 176.300 -0.798 0.000 1.234 372 D CA -0.394 53.154 54.000 -0.752 0.000 0.989 372 D CB 0.380 41.021 40.800 -0.266 0.000 1.442 372 D HN 0.257 nan 8.370 nan 0.000 0.537 373 Q N -0.708 118.937 119.800 -0.258 0.000 2.224 373 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 373 Q C 1.067 177.036 176.000 -0.052 0.000 0.970 373 Q CA 1.459 57.259 55.803 -0.004 0.000 0.865 373 Q CB -0.326 28.459 28.738 0.079 0.000 0.922 373 Q HN 0.400 nan 8.270 nan 0.000 0.445 374 N N -0.148 118.493 118.700 -0.097 0.000 2.289 374 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 374 N C 1.471 176.940 175.510 -0.069 0.000 1.016 374 N CA 0.868 53.878 53.050 -0.068 0.000 0.872 374 N CB -0.197 38.251 38.487 -0.066 0.000 0.973 374 N HN 0.308 nan 8.380 nan 0.000 0.433 375 L N 1.442 122.590 121.223 -0.125 0.000 2.027 375 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 375 L C 1.548 178.408 176.870 -0.016 0.000 1.074 375 L CA 1.730 56.516 54.840 -0.090 0.000 0.745 375 L CB -0.865 41.096 42.059 -0.163 0.000 0.898 375 L HN -0.039 nan 8.230 nan 0.000 0.433 376 N N 0.298 119.011 118.700 0.022 0.000 2.149 376 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 376 N C 1.783 177.323 175.510 0.050 0.000 1.019 376 N CA 1.813 54.917 53.050 0.090 0.000 0.857 376 N CB -0.193 38.389 38.487 0.157 0.000 0.997 376 N HN 0.591 nan 8.380 nan 0.000 0.426 377 E N -0.029 120.186 120.200 0.024 0.000 2.107 377 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 377 E C 1.389 177.992 176.600 0.006 0.000 0.982 377 E CA 0.431 56.839 56.400 0.014 0.000 0.809 377 E CB 0.003 29.705 29.700 0.004 0.000 0.756 377 E HN 0.315 nan 8.360 nan 0.000 0.459 378 N N 1.051 119.751 118.700 0.001 0.000 2.043 378 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 378 N C 1.805 177.321 175.510 0.010 0.000 1.037 378 N CA 0.864 53.915 53.050 0.001 0.000 0.851 378 N CB -0.378 38.107 38.487 -0.003 0.000 1.027 378 N HN 0.095 nan 8.380 nan 0.000 0.422 379 L N 1.557 122.793 121.223 0.022 0.000 2.109 379 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 379 L C 2.230 179.117 176.870 0.029 0.000 1.086 379 L CA 1.275 56.135 54.840 0.033 0.000 0.760 379 L CB -0.748 41.342 42.059 0.052 0.000 0.910 379 L HN 0.274 nan 8.230 nan 0.000 0.437 380 M N -1.835 117.785 119.600 0.033 0.000 2.159 380 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 380 M C 2.099 178.394 176.300 -0.009 0.000 1.063 380 M CA 2.187 57.511 55.300 0.040 0.000 1.110 380 M CB -0.772 31.863 32.600 0.057 0.000 1.374 380 M HN 0.245 nan 8.290 nan 0.000 0.411 381 I N 0.800 121.354 120.570 -0.026 0.000 2.333 381 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 381 I C 2.473 178.567 176.117 -0.038 0.000 1.106 381 I CA 0.845 62.110 61.300 -0.058 0.000 1.411 381 I CB -0.327 37.648 38.000 -0.042 0.000 1.082 381 I HN 0.319 nan 8.210 nan 0.000 0.420 382 L N 0.221 121.439 121.223 -0.008 0.000 1.989 382 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 382 L C 2.534 179.410 176.870 0.010 0.000 1.071 382 L CA 1.585 56.431 54.840 0.011 0.000 0.749 382 L CB -0.550 41.525 42.059 0.025 0.000 0.890 382 L HN 0.266 nan 8.230 nan 0.000 0.431 383 L N -0.761 120.458 121.223 -0.007 0.000 2.093 383 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 383 L C 2.841 179.676 176.870 -0.059 0.000 1.085 383 L CA 0.972 55.774 54.840 -0.063 0.000 0.755 383 L CB -0.624 41.377 42.059 -0.096 0.000 0.904 383 L HN 0.262 nan 8.230 nan 0.000 0.435 384 A N 0.215 123.022 122.820 -0.021 0.000 1.908 384 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 384 A C 2.432 180.005 177.584 -0.019 0.000 1.181 384 A CA 2.387 54.399 52.037 -0.043 0.000 0.627 384 A CB -1.057 17.747 19.000 -0.328 0.000 0.818 384 A HN 0.527 nan 8.150 nan 0.000 0.445 385 T N -2.308 112.236 114.554 -0.017 0.000 2.881 385 T HA 0.079 4.429 4.350 -0.000 0.000 0.270 385 T C 1.699 176.434 174.700 0.058 0.000 1.068 385 T CA 1.537 63.648 62.100 0.020 0.000 1.131 385 T CB -0.469 68.417 68.868 0.029 0.000 0.871 385 T HN 0.618 nan 8.240 nan 0.000 0.479 386 A N 0.837 123.699 122.820 0.071 0.000 2.206 386 A HA 0.527 4.846 4.320 -0.000 0.000 0.211 386 A C 2.058 179.769 177.584 0.212 0.000 1.158 386 A CA 0.742 52.871 52.037 0.153 0.000 0.761 386 A CB -1.203 17.925 19.000 0.212 0.000 0.801 386 A HN 1.521 nan 8.150 nan 0.000 0.473 387 G N -1.723 107.152 108.800 0.126 0.000 2.137 387 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 387 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 387 G C 0.401 175.397 174.900 0.159 0.000 1.002 387 G CA 0.103 45.295 45.100 0.153 0.000 0.702 387 G HN 1.066 nan 8.290 nan 0.000 0.515 388 C N 0.493 119.742 119.300 -0.084 0.000 2.334 388 C HA 0.110 4.570 4.460 -0.000 0.000 0.395 388 C C 2.063 177.047 174.990 -0.011 0.000 1.507 388 C CA 0.822 59.686 59.018 -0.256 0.000 1.494 388 C CB -0.602 26.954 27.740 -0.306 0.000 2.509 388 C HN 0.577 nan 8.230 nan 0.000 0.599 389 N N 2.258 120.953 118.700 -0.008 0.000 2.188 389 N HA 0.083 4.823 4.740 -0.000 0.000 0.184 389 N C -0.367 175.085 175.510 -0.096 0.000 1.018 389 N CA 1.743 54.797 53.050 0.006 0.000 0.858 389 N CB -0.066 38.474 38.487 0.089 0.000 0.989 389 N HN 0.915 nan 8.380 nan 0.000 0.426 390 Y N -1.999 118.058 120.300 -0.404 0.000 2.662 390 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 390 Y C -1.036 174.652 175.900 -0.354 0.000 1.185 390 Y CA -1.996 55.767 58.100 -0.560 0.000 1.074 390 Y CB 0.378 38.587 38.460 -0.418 0.000 1.330 390 Y HN -0.106 nan 8.280 nan 0.000 0.458 391 I N -0.235 120.152 120.570 -0.306 0.000 3.445 391 I HA 0.682 4.851 4.170 -0.000 0.000 0.303 391 I C -0.532 175.596 176.117 0.019 0.000 1.129 391 I CA -1.581 59.640 61.300 -0.132 0.000 0.989 391 I CB 1.851 39.885 38.000 0.056 0.000 1.314 391 I HN 0.533 nan 8.210 nan 0.000 0.488 392 M N 1.363 120.989 119.600 0.043 0.000 2.283 392 M HA 0.534 5.014 4.480 -0.000 0.000 0.314 392 M C 0.113 176.450 176.300 0.061 0.000 1.153 392 M CA -0.344 54.999 55.300 0.071 0.000 1.084 392 M CB 0.602 33.239 32.600 0.062 0.000 1.468 392 M HN 0.844 nan 8.290 nan 0.000 0.474 393 G N 1.750 110.593 108.800 0.071 0.000 2.707 393 G HA2 0.723 4.683 3.960 -0.000 0.000 0.299 393 G HA3 0.723 4.683 3.960 -0.000 0.000 0.299 393 G C -1.085 173.650 174.900 -0.276 0.000 1.442 393 G CA -0.573 44.533 45.100 0.010 0.000 1.009 393 G HN 0.593 nan 8.290 nan 0.000 0.515 394 M N 1.620 120.758 119.600 -0.770 0.000 2.658 394 M HA 0.388 4.868 4.480 -0.000 0.000 0.295 394 M C -2.707 172.786 176.300 -1.346 0.000 1.248 394 M CA -2.058 52.684 55.300 -0.930 0.000 0.843 394 M CB 3.189 35.557 32.600 -0.387 0.000 1.749 394 M HN 0.144 nan 8.290 nan 0.000 0.464 395 P HA 0.158 nan 4.420 nan 0.000 0.264 395 P C 0.015 177.154 177.300 -0.269 0.000 1.236 395 P CA 0.429 63.290 63.100 -0.398 0.000 0.811 395 P CB -0.039 31.651 31.700 -0.017 0.000 0.840 396 L N 2.172 123.261 121.223 -0.223 0.000 4.813 396 L HA -0.347 3.993 4.340 -0.000 0.000 0.434 396 L C 1.354 178.105 176.870 -0.197 0.000 1.106 396 L CA 0.857 55.600 54.840 -0.161 0.000 0.991 396 L CB -2.403 39.591 42.059 -0.109 0.000 2.005 396 L HN 0.735 nan 8.230 nan 0.000 0.817 397 G N -0.598 108.028 108.800 -0.290 0.000 2.159 397 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 397 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 397 G C -0.016 174.704 174.900 -0.302 0.000 0.977 397 G CA 0.413 45.339 45.100 -0.291 0.000 0.652 397 G HN 0.525 nan 8.290 nan 0.000 0.531 398 D N 1.229 121.488 120.400 -0.235 0.000 2.393 398 D HA 0.391 5.031 4.640 -0.000 0.000 0.232 398 D C -0.346 175.858 176.300 -0.160 0.000 1.192 398 D CA -0.469 53.418 54.000 -0.189 0.000 0.882 398 D CB 0.482 41.212 40.800 -0.118 0.000 1.038 398 D HN 0.114 nan 8.370 nan 0.000 0.499 399 D N 3.661 123.957 120.400 -0.175 0.000 2.336 399 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 399 D C 1.445 177.748 176.300 0.005 0.000 1.213 399 D CA -0.342 53.632 54.000 -0.044 0.000 0.870 399 D CB 0.621 41.474 40.800 0.089 0.000 1.076 399 D HN 0.583 nan 8.370 nan 0.000 0.483 400 I N 1.323 121.897 120.570 0.006 0.000 3.564 400 I HA 0.032 4.202 4.170 -0.000 0.000 0.294 400 I C 1.230 177.361 176.117 0.024 0.000 1.289 400 I CA 0.309 61.614 61.300 0.009 0.000 1.325 400 I CB 0.103 38.108 38.000 0.007 0.000 1.039 400 I HN 0.281 nan 8.210 nan 0.000 0.474 401 M N 0.234 119.862 119.600 0.047 0.000 1.999 401 M HA 0.240 4.720 4.480 -0.000 0.000 0.312 401 M C 0.747 177.085 176.300 0.064 0.000 0.982 401 M CA 0.627 55.954 55.300 0.045 0.000 1.125 401 M CB 0.400 33.024 32.600 0.040 0.000 2.053 401 M HN 0.294 nan 8.290 nan 0.000 0.703 402 L N 1.432 122.730 121.223 0.125 0.000 2.567 402 L HA 0.158 4.498 4.340 -0.000 0.000 0.225 402 L C -0.335 176.612 176.870 0.129 0.000 1.119 402 L CA 0.022 54.954 54.840 0.154 0.000 0.871 402 L CB -0.178 42.052 42.059 0.285 0.000 1.036 402 L HN 0.376 nan 8.230 nan 0.000 0.459 403 N N 0.585 119.366 118.700 0.135 0.000 2.708 403 N HA -0.233 4.507 4.740 -0.000 0.000 0.255 403 N C -0.898 174.689 175.510 0.129 0.000 1.046 403 N CA 1.166 54.257 53.050 0.068 0.000 0.715 403 N CB -1.480 36.999 38.487 -0.014 0.000 0.895 403 N HN 0.574 nan 8.380 nan 0.000 0.545 404 Y N -2.627 117.607 120.300 -0.111 0.000 2.788 404 Y HA 0.689 5.239 4.550 -0.000 0.000 0.335 404 Y C -1.280 174.484 175.900 -0.227 0.000 1.287 404 Y CA -1.336 56.656 58.100 -0.181 0.000 1.068 404 Y CB 0.641 39.013 38.460 -0.146 0.000 1.340 404 Y HN -0.035 nan 8.280 nan 0.000 0.449 405 Q N 1.389 120.722 119.800 -0.780 0.000 2.341 405 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 405 Q C -0.227 175.294 176.000 -0.798 0.000 1.013 405 Q CA -0.470 54.834 55.803 -0.831 0.000 0.798 405 Q CB 2.113 30.402 28.738 -0.749 0.000 1.253 405 Q HN 0.885 nan 8.270 nan 0.000 0.457 406 T N 0.272 114.391 114.554 -0.726 0.000 2.898 406 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 406 T C -0.098 174.490 174.700 -0.186 0.000 1.059 406 T CA -0.316 61.560 62.100 -0.374 0.000 0.958 406 T CB 0.526 69.201 68.868 -0.322 0.000 1.594 406 T HN 0.690 nan 8.240 nan 0.000 0.598 407 T N 0.645 115.140 114.554 -0.098 0.000 2.913 407 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 407 T C 0.210 174.830 174.700 -0.132 0.000 1.008 407 T CA -0.733 61.333 62.100 -0.057 0.000 1.067 407 T CB 0.856 69.737 68.868 0.023 0.000 0.996 407 T HN 0.791 nan 8.240 nan 0.000 0.513 408 A N 1.305 124.060 122.820 -0.108 0.000 2.313 408 A HA 0.599 4.919 4.320 -0.000 0.000 0.261 408 A C 0.963 178.470 177.584 -0.128 0.000 1.090 408 A CA -0.889 51.037 52.037 -0.185 0.000 0.807 408 A CB -0.265 18.700 19.000 -0.058 0.000 1.055 408 A HN 0.903 nan 8.150 nan 0.000 0.492 409 F N -0.337 119.523 119.950 -0.150 0.000 2.120 409 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 409 F C 2.197 177.832 175.800 -0.274 0.000 1.095 409 F CA 2.159 59.992 58.000 -0.278 0.000 1.249 409 F CB -0.585 38.034 39.000 -0.635 0.000 0.995 409 F HN 0.781 nan 8.300 nan 0.000 0.480 410 H N -0.065 118.860 119.070 -0.242 0.000 2.357 410 H HA -0.209 4.347 4.556 -0.000 0.000 0.296 410 H C 1.754 177.148 175.328 0.110 0.000 1.108 410 H CA 1.954 58.007 56.048 0.008 0.000 1.273 410 H CB -0.538 29.216 29.762 -0.014 0.000 1.367 410 H HN 0.179 nan 8.280 nan 0.000 0.498 411 D N -0.708 119.804 120.400 0.186 0.000 2.178 411 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 411 D C 2.017 178.412 176.300 0.158 0.000 0.974 411 D CA 1.268 55.350 54.000 0.138 0.000 0.841 411 D CB -0.371 40.485 40.800 0.093 0.000 0.953 411 D HN 0.380 nan 8.370 nan 0.000 0.478 412 T N 0.535 115.227 114.554 0.231 0.000 2.812 412 T HA -0.054 4.295 4.350 -0.000 0.000 0.264 412 T C 2.017 176.864 174.700 0.247 0.000 1.042 412 T CA 1.296 63.588 62.100 0.321 0.000 1.140 412 T CB -0.135 68.951 68.868 0.364 0.000 0.870 412 T HN 0.173 nan 8.240 nan 0.000 0.445 413 A N 1.128 124.101 122.820 0.254 0.000 1.933 413 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 413 A C 2.520 180.189 177.584 0.142 0.000 1.175 413 A CA 2.091 54.258 52.037 0.218 0.000 0.628 413 A CB -1.198 17.973 19.000 0.285 0.000 0.814 413 A HN 0.468 nan 8.150 nan 0.000 0.444 414 T N -0.411 114.223 114.554 0.134 0.000 2.674 414 T HA -0.127 4.222 4.350 -0.000 0.000 0.265 414 T C 1.898 176.598 174.700 0.000 0.000 1.039 414 T CA 1.593 63.739 62.100 0.076 0.000 1.150 414 T CB -0.517 68.398 68.868 0.080 0.000 0.864 414 T HN 0.134 nan 8.240 nan 0.000 0.427 415 V N 1.506 121.382 119.914 -0.064 0.000 2.255 415 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 415 V C 2.676 178.648 176.094 -0.204 0.000 1.051 415 V CA 1.814 63.975 62.300 -0.232 0.000 1.018 415 V CB -0.549 30.936 31.823 -0.564 0.000 0.641 415 V HN 0.392 nan 8.190 nan 0.000 0.445 416 R N -0.555 119.882 120.500 -0.106 0.000 2.091 416 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 416 R C 2.355 178.659 176.300 0.007 0.000 1.136 416 R CA 1.843 57.938 56.100 -0.009 0.000 0.959 416 R CB -0.305 30.059 30.300 0.107 0.000 0.856 416 R HN 0.620 nan 8.270 nan 0.000 0.437 417 Q N 0.028 119.839 119.800 0.019 0.000 2.245 417 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 417 Q C 2.033 178.037 176.000 0.007 0.000 0.955 417 Q CA 0.544 56.361 55.803 0.023 0.000 0.870 417 Q CB 0.045 28.807 28.738 0.039 0.000 0.945 417 Q HN 0.177 nan 8.270 nan 0.000 0.461 418 L N 0.213 121.430 121.223 -0.010 0.000 2.056 418 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 418 L C 1.501 178.358 176.870 -0.022 0.000 1.078 418 L CA 1.751 56.580 54.840 -0.018 0.000 0.749 418 L CB 0.063 42.102 42.059 -0.032 0.000 0.901 418 L HN 0.157 nan 8.230 nan 0.000 0.433 419 L N -0.669 120.530 121.223 -0.040 0.000 2.728 419 L HA 0.212 4.552 4.340 -0.000 0.000 0.238 419 L C 0.477 177.341 176.870 -0.010 0.000 1.143 419 L CA 0.030 54.849 54.840 -0.034 0.000 0.937 419 L CB -0.216 41.802 42.059 -0.070 0.000 1.225 419 L HN 0.403 nan 8.230 nan 0.000 0.507 420 N N 1.423 120.123 118.700 0.001 0.000 2.738 420 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 420 N C -0.932 174.596 175.510 0.031 0.000 1.047 420 N CA 0.602 53.663 53.050 0.018 0.000 0.707 420 N CB -1.241 37.257 38.487 0.019 0.000 0.937 420 N HN 0.300 nan 8.380 nan 0.000 0.545 421 L N 0.214 121.458 121.223 0.036 0.000 2.331 421 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 421 L C 0.879 177.814 176.870 0.108 0.000 1.022 421 L CA -1.022 53.863 54.840 0.074 0.000 0.812 421 L CB 1.487 43.594 42.059 0.081 0.000 1.257 421 L HN -0.011 nan 8.230 nan 0.000 0.435 422 R N 1.308 121.883 120.500 0.126 0.000 2.758 422 R HA 0.571 4.911 4.340 -0.000 0.000 0.265 422 R C -2.442 173.963 176.300 0.175 0.000 1.016 422 R CA -2.322 53.860 56.100 0.137 0.000 1.040 422 R CB 0.824 31.190 30.300 0.110 0.000 1.152 422 R HN 0.237 nan 8.270 nan 0.000 0.503 423 P HA 0.078 nan 4.420 nan 0.000 0.275 423 P C -0.393 177.005 177.300 0.164 0.000 1.270 423 P CA -0.306 62.915 63.100 0.202 0.000 0.791 423 P CB 0.295 32.186 31.700 0.318 0.000 1.089 424 S N 2.298 118.077 115.700 0.132 0.000 2.593 424 S HA -0.014 4.456 4.470 -0.000 0.000 0.300 424 S C -1.189 173.518 174.600 0.179 0.000 1.267 424 S CA -0.321 57.957 58.200 0.130 0.000 1.065 424 S CB -0.612 62.652 63.200 0.106 0.000 0.807 424 S HN 0.441 nan 8.310 nan 0.000 0.499 425 P HA -0.133 nan 4.420 nan 0.000 0.216 425 P C 0.839 178.220 177.300 0.136 0.000 1.150 425 P CA 1.183 64.356 63.100 0.122 0.000 0.837 425 P CB 0.187 31.940 31.700 0.088 0.000 0.786 426 E N -0.734 119.551 120.200 0.142 0.000 2.047 426 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 426 E C 1.913 178.635 176.600 0.202 0.000 0.987 426 E CA 0.956 57.440 56.400 0.140 0.000 0.799 426 E CB -1.132 28.633 29.700 0.109 0.000 0.752 426 E HN 0.213 nan 8.360 nan 0.000 0.449 427 F N 1.491 121.495 119.950 0.090 0.000 2.186 427 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 427 F C 2.332 178.265 175.800 0.223 0.000 1.090 427 F CA 1.473 59.559 58.000 0.143 0.000 1.307 427 F CB 0.174 39.227 39.000 0.087 0.000 1.019 427 F HN 0.004 nan 8.300 nan 0.000 0.489 428 E N 0.190 120.562 120.200 0.287 0.000 2.085 428 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 428 E C 2.388 179.038 176.600 0.083 0.000 0.994 428 E CA 1.311 57.816 56.400 0.174 0.000 0.801 428 E CB -0.112 29.680 29.700 0.155 0.000 0.743 428 E HN 0.383 nan 8.360 nan 0.000 0.453 429 R N -0.500 120.056 120.500 0.093 0.000 2.103 429 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 429 R C 2.086 178.413 176.300 0.044 0.000 1.142 429 R CA 1.889 58.025 56.100 0.060 0.000 0.960 429 R CB -0.520 29.826 30.300 0.077 0.000 0.858 429 R HN 0.398 nan 8.270 nan 0.000 0.439 430 W N 1.251 122.467 121.300 -0.139 0.000 2.355 430 W HA -0.134 4.526 4.660 -0.000 0.000 0.309 430 W C 1.586 177.967 176.519 -0.229 0.000 1.206 430 W CA 1.219 58.446 57.345 -0.197 0.000 1.284 430 W CB -0.341 28.939 29.460 -0.301 0.000 1.145 430 W HN -0.028 nan 8.180 nan 0.000 0.502 431 L N 0.525 121.591 121.223 -0.261 0.000 2.042 431 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 431 L C 2.455 179.117 176.870 -0.347 0.000 1.076 431 L CA 2.004 56.608 54.840 -0.395 0.000 0.749 431 L CB -0.954 41.035 42.059 -0.118 0.000 0.893 431 L HN 0.060 nan 8.230 nan 0.000 0.432 432 E N -0.171 119.908 120.200 -0.201 0.000 2.058 432 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 432 E C 2.290 178.763 176.600 -0.211 0.000 0.997 432 E CA 1.709 58.012 56.400 -0.162 0.000 0.801 432 E CB -0.127 29.523 29.700 -0.083 0.000 0.746 432 E HN 0.532 nan 8.360 nan 0.000 0.450 433 S N 0.354 115.911 115.700 -0.239 0.000 2.423 433 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 433 S C 1.892 176.295 174.600 -0.328 0.000 1.014 433 S CA 0.747 58.810 58.200 -0.229 0.000 0.965 433 S CB -0.014 63.086 63.200 -0.168 0.000 0.785 433 S HN 0.082 nan 8.310 nan 0.000 0.495 434 M N 0.908 120.184 119.600 -0.539 0.000 2.562 434 M HA 0.216 4.696 4.480 -0.000 0.000 0.257 434 M C 1.839 177.868 176.300 -0.452 0.000 1.099 434 M CA 0.927 55.859 55.300 -0.614 0.000 1.099 434 M CB -1.482 30.489 32.600 -1.047 0.000 1.427 434 M HN 0.685 nan 8.290 nan 0.000 0.489 435 G N 0.683 109.274 108.800 -0.348 0.000 2.136 435 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 435 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 435 G C 0.867 175.610 174.900 -0.263 0.000 0.989 435 G CA 0.421 45.365 45.100 -0.259 0.000 0.682 435 G HN 0.500 nan 8.290 nan 0.000 0.522 436 I N -0.743 119.641 120.570 -0.309 0.000 2.703 436 I HA 0.345 4.515 4.170 -0.000 0.000 0.259 436 I C 1.388 177.406 176.117 -0.165 0.000 1.151 436 I CA 0.871 62.015 61.300 -0.260 0.000 1.470 436 I CB 0.141 37.967 38.000 -0.290 0.000 1.112 436 I HN 0.392 nan 8.210 nan 0.000 0.437 437 M N 0.767 120.282 119.600 -0.143 0.000 2.393 437 M HA 0.677 5.157 4.480 -0.000 0.000 0.299 437 M C -1.780 174.479 176.300 -0.068 0.000 1.103 437 M CA -0.546 54.709 55.300 -0.074 0.000 0.910 437 M CB 2.360 34.946 32.600 -0.023 0.000 1.659 437 M HN -0.074 nan 8.290 nan 0.000 0.445 438 A N 3.670 126.464 122.820 -0.044 0.000 2.375 438 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 438 A C -0.454 177.123 177.584 -0.012 0.000 1.066 438 A CA -0.581 51.435 52.037 -0.034 0.000 0.722 438 A CB 0.402 19.377 19.000 -0.043 0.000 1.206 438 A HN 1.094 nan 8.150 nan 0.000 0.435 439 N N 1.483 120.182 118.700 -0.002 0.000 2.725 439 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 439 N C 0.997 176.520 175.510 0.021 0.000 1.031 439 N CA 1.717 54.773 53.050 0.010 0.000 0.720 439 N CB -0.855 37.635 38.487 0.005 0.000 0.930 439 N HN 2.184 nan 8.380 nan 0.000 0.543 440 G N -1.144 107.675 108.800 0.033 0.000 2.212 440 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.266 440 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.266 440 G C 0.111 175.040 174.900 0.048 0.000 0.978 440 G CA 0.743 45.875 45.100 0.052 0.000 0.632 440 G HN 0.541 nan 8.290 nan 0.000 0.537 441 R N -0.280 120.235 120.500 0.026 0.000 2.589 441 R HA 0.635 4.975 4.340 -0.000 0.000 0.293 441 R C 0.455 176.754 176.300 -0.002 0.000 0.963 441 R CA -1.010 55.101 56.100 0.018 0.000 0.905 441 R CB 1.378 31.683 30.300 0.009 0.000 1.144 441 R HN 0.172 nan 8.270 nan 0.000 0.459 442 L N 2.959 124.178 121.223 -0.006 0.000 2.513 442 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 442 L C 1.195 178.025 176.870 -0.066 0.000 1.187 442 L CA 0.131 54.940 54.840 -0.051 0.000 0.895 442 L CB 0.137 42.151 42.059 -0.076 0.000 1.147 442 L HN 0.789 nan 8.230 nan 0.000 0.483 443 T N -0.095 114.404 114.554 -0.092 0.000 2.726 443 T HA 0.103 4.453 4.350 -0.000 0.000 0.294 443 T C 1.090 175.730 174.700 -0.100 0.000 1.013 443 T CA -0.592 61.453 62.100 -0.091 0.000 0.996 443 T CB 0.946 69.749 68.868 -0.109 0.000 1.016 443 T HN 0.546 nan 8.240 nan 0.000 0.529 444 K N 0.320 120.670 120.400 -0.083 0.000 2.103 444 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 444 K C 2.448 178.988 176.600 -0.100 0.000 1.048 444 K CA 1.714 57.955 56.287 -0.077 0.000 0.930 444 K CB -0.206 32.258 32.500 -0.059 0.000 0.716 444 K HN 0.704 nan 8.250 nan 0.000 0.444 445 R N 0.490 120.918 120.500 -0.119 0.000 2.313 445 R HA 0.217 4.557 4.340 -0.000 0.000 0.199 445 R C 0.501 176.693 176.300 -0.181 0.000 0.958 445 R CA 0.131 56.148 56.100 -0.137 0.000 1.047 445 R CB 0.105 30.319 30.300 -0.143 0.000 0.955 445 R HN -0.054 nan 8.270 nan 0.000 0.481 446 A N 0.680 123.378 122.820 -0.204 0.000 2.296 446 A HA 0.513 4.833 4.320 -0.000 0.000 0.264 446 A C 1.168 178.525 177.584 -0.378 0.000 1.097 446 A CA 0.072 51.944 52.037 -0.274 0.000 0.811 446 A CB -0.019 18.826 19.000 -0.259 0.000 1.072 446 A HN 0.511 nan 8.150 nan 0.000 0.495 447 G N -0.408 108.038 108.800 -0.590 0.000 2.143 447 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.248 447 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.248 447 G C -0.256 174.478 174.900 -0.278 0.000 0.991 447 G CA 0.759 45.276 45.100 -0.972 0.000 0.689 447 G HN 1.241 nan 8.290 nan 0.000 0.522 448 D N -0.510 119.808 120.400 -0.136 0.000 2.421 448 D HA 0.500 5.140 4.640 -0.000 0.000 0.254 448 D C -0.693 175.653 176.300 0.076 0.000 1.238 448 D CA -1.934 52.061 54.000 -0.008 0.000 0.919 448 D CB 1.646 42.416 40.800 -0.049 0.000 1.152 448 D HN 0.026 nan 8.370 nan 0.000 0.552 449 P HA -0.117 nan 4.420 nan 0.000 0.225 449 P C 1.099 178.604 177.300 0.341 0.000 1.148 449 P CA 0.586 63.897 63.100 0.352 0.000 0.779 449 P CB 0.137 32.026 31.700 0.314 0.000 0.780 450 S N -0.321 115.471 115.700 0.154 0.000 2.515 450 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 450 S C 1.899 176.583 174.600 0.140 0.000 0.987 450 S CA 0.194 58.467 58.200 0.122 0.000 0.936 450 S CB -1.542 61.658 63.200 -0.000 0.000 0.766 450 S HN 0.141 nan 8.310 nan 0.000 0.528 451 L N -0.280 120.949 121.223 0.010 0.000 2.187 451 L HA 0.071 4.411 4.340 -0.000 0.000 0.213 451 L C 1.522 178.230 176.870 -0.270 0.000 1.100 451 L CA 1.523 56.241 54.840 -0.203 0.000 0.765 451 L CB -0.396 41.411 42.059 -0.419 0.000 0.904 451 L HN 0.300 nan 8.230 nan 0.000 0.437 452 F N -1.026 118.883 119.950 -0.069 0.000 2.811 452 F HA 0.159 4.686 4.527 -0.000 0.000 0.301 452 F C 0.638 176.282 175.800 -0.260 0.000 1.151 452 F CA 0.061 57.896 58.000 -0.274 0.000 1.412 452 F CB -0.151 38.499 39.000 -0.583 0.000 1.113 452 F HN -0.044 nan 8.300 nan 0.000 0.579 453 F N 0.000 119.967 119.950 0.028 0.000 2.286 453 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 453 F CA 0.000 58.013 58.000 0.022 0.000 1.383 453 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 453 F HN 0.000 nan 8.300 nan 0.000 0.574