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 2b6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQPSPTWGI DRIDQRNLPL DNNYHTDYDG SGVTAFVIDT GVLNTHNEFG DATA SEQUENCE GRASSGYDFD YDATDcNGHG THVAGTIGGS TYGVAKNVNV VGVRVLNcSG DATA SEQUENCE SGSNSGVIAG INWVKNNASX XXXXGPAVAN MSLGGGASQA TDDAVNAAVA DATA SEQUENCE AGITFVVAAG NDNSNAcNYS PARAADAITV GSTTSNDSRS SFSNYGTcLD DATA SEQUENCE IYAPGSSITS SWSNSATNTI SGTSMASPHV AGVAALYLDE PNLSPAQVTN DATA SEQUENCE LLKTRATADK VTDAKTGSPN KLLFSLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.390 177.584 -0.324 0.000 1.274 1 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 1 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 2 D N 1.318 121.632 120.400 -0.143 0.000 2.696 2 D HA 0.332 4.979 4.640 0.012 0.000 0.251 2 D C -0.994 175.280 176.300 -0.044 0.000 1.188 2 D CA -0.078 53.880 54.000 -0.069 0.000 0.876 2 D CB 2.055 42.877 40.800 0.037 0.000 1.334 2 D HN 0.616 nan 8.370 nan 0.000 0.540 3 Q N 3.485 123.272 119.800 -0.022 0.000 2.331 3 Q HA 0.339 4.687 4.340 0.012 0.000 0.257 3 Q C -2.578 173.453 176.000 0.052 0.000 0.957 3 Q CA -1.656 54.160 55.803 0.022 0.000 0.923 3 Q CB 1.754 30.535 28.738 0.072 0.000 1.212 3 Q HN 0.106 nan 8.270 nan 0.000 0.443 4 P HA 0.074 nan 4.420 nan 0.000 0.279 4 P C -0.773 176.551 177.300 0.040 0.000 1.252 4 P CA -0.019 63.105 63.100 0.040 0.000 0.811 4 P CB 1.112 32.827 31.700 0.024 0.000 1.035 5 S N -0.730 115.002 115.700 0.052 0.000 3.559 5 S HA -0.103 4.374 4.470 0.012 0.000 0.369 5 S C -1.639 172.994 174.600 0.055 0.000 0.987 5 S CA 0.213 58.445 58.200 0.055 0.000 1.187 5 S CB -2.037 61.187 63.200 0.040 0.000 0.914 5 S HN 0.572 nan 8.310 nan 0.000 0.480 6 P HA 0.235 nan 4.420 nan 0.000 0.274 6 P C 0.535 177.887 177.300 0.087 0.000 1.246 6 P CA -0.206 62.926 63.100 0.055 0.000 0.795 6 P CB 0.531 32.280 31.700 0.081 0.000 1.006 7 T N 1.087 115.696 114.554 0.092 0.000 2.855 7 T HA -0.005 4.352 4.350 0.012 0.000 0.314 7 T C 1.430 176.197 174.700 0.111 0.000 1.077 7 T CA -0.455 61.731 62.100 0.142 0.000 1.095 7 T CB -0.073 68.903 68.868 0.181 0.000 0.987 7 T HN 0.597 nan 8.240 nan 0.000 0.546 8 W N 3.607 124.948 121.300 0.067 0.000 2.363 8 W HA 0.024 4.690 4.660 0.010 0.000 0.296 8 W C 1.610 178.157 176.519 0.047 0.000 1.212 8 W CA 0.938 58.314 57.345 0.052 0.000 1.260 8 W CB -1.366 28.119 29.460 0.042 0.000 1.131 8 W HN 0.831 nan 8.180 nan 0.000 0.530 9 G N 3.228 111.478 108.800 -0.916 0.000 2.480 9 G HA2 -0.331 3.636 3.960 0.012 0.000 0.216 9 G HA3 -0.331 3.636 3.960 0.012 0.000 0.216 9 G C 1.735 176.411 174.900 -0.374 0.000 1.200 9 G CA 2.425 46.920 45.100 -1.007 0.000 0.782 9 G HN 0.524 nan 8.290 nan 0.000 0.554 10 I N -1.395 119.035 120.570 -0.233 0.000 2.394 10 I HA -0.050 4.127 4.170 0.012 0.000 0.251 10 I C 2.120 178.102 176.117 -0.225 0.000 1.136 10 I CA 2.049 63.113 61.300 -0.393 0.000 1.425 10 I CB -0.387 37.141 38.000 -0.786 0.000 1.079 10 I HN 0.004 nan 8.210 nan 0.000 0.425 11 D N 1.807 122.182 120.400 -0.041 0.000 2.133 11 D HA -0.267 4.380 4.640 0.012 0.000 0.195 11 D C 2.272 178.672 176.300 0.167 0.000 0.997 11 D CA 1.522 55.602 54.000 0.132 0.000 0.840 11 D CB -0.095 40.809 40.800 0.175 0.000 0.947 11 D HN 0.292 nan 8.370 nan 0.000 0.452 12 R N 0.607 121.193 120.500 0.144 0.000 2.092 12 R HA 0.000 4.348 4.340 0.012 0.000 0.231 12 R C 2.358 178.757 176.300 0.165 0.000 1.119 12 R CA 1.201 57.416 56.100 0.191 0.000 0.970 12 R CB -0.678 29.771 30.300 0.248 0.000 0.864 12 R HN 0.470 nan 8.270 nan 0.000 0.440 13 I N -1.142 119.488 120.570 0.100 0.000 3.428 13 I HA 0.100 4.277 4.170 0.012 0.000 0.286 13 I C 0.350 176.498 176.117 0.051 0.000 1.287 13 I CA 0.910 62.272 61.300 0.104 0.000 1.396 13 I CB -0.175 37.853 38.000 0.047 0.000 1.062 13 I HN 0.041 nan 8.210 nan 0.000 0.471 14 D N 1.541 122.009 120.400 0.112 0.000 2.368 14 D HA 0.029 4.676 4.640 0.012 0.000 0.218 14 D C 0.256 176.643 176.300 0.146 0.000 1.112 14 D CA -0.175 53.806 54.000 -0.032 0.000 0.834 14 D CB 0.067 40.931 40.800 0.108 0.000 0.953 14 D HN 0.753 nan 8.370 nan 0.000 0.505 15 Q N -1.252 118.761 119.800 0.355 0.000 2.416 15 Q HA 0.482 4.829 4.340 0.012 0.000 0.281 15 Q C 0.097 176.347 176.000 0.416 0.000 1.067 15 Q CA -1.050 55.004 55.803 0.418 0.000 0.809 15 Q CB 1.599 30.477 28.738 0.234 0.000 1.418 15 Q HN -0.321 nan 8.270 nan 0.000 0.411 16 R N 0.566 121.207 120.500 0.234 0.000 2.066 16 R HA 0.203 4.551 4.340 0.012 0.000 0.224 16 R C 0.001 176.350 176.300 0.082 0.000 1.122 16 R CA 0.796 56.941 56.100 0.074 0.000 0.974 16 R CB -0.262 30.006 30.300 -0.052 0.000 0.871 16 R HN 0.638 nan 8.270 nan 0.000 0.435 17 N N 0.713 119.462 118.700 0.081 0.000 2.319 17 N HA 0.291 5.038 4.740 0.012 0.000 0.305 17 N C -0.193 175.361 175.510 0.074 0.000 1.103 17 N CA -0.541 52.545 53.050 0.060 0.000 0.815 17 N CB 2.035 40.544 38.487 0.036 0.000 1.288 17 N HN -0.098 nan 8.380 nan 0.000 0.493 18 L N 1.679 122.936 121.223 0.057 0.000 2.464 18 L HA 0.310 4.657 4.340 0.012 0.000 0.264 18 L C -1.369 175.523 176.870 0.037 0.000 1.199 18 L CA -1.225 53.645 54.840 0.051 0.000 0.818 18 L CB -0.071 42.005 42.059 0.028 0.000 1.102 18 L HN 0.353 nan 8.230 nan 0.000 0.473 19 P HA 0.213 nan 4.420 nan 0.000 0.276 19 P C -0.793 176.546 177.300 0.065 0.000 1.252 19 P CA -0.647 62.475 63.100 0.037 0.000 0.802 19 P CB 0.717 32.432 31.700 0.024 0.000 1.035 20 L N 1.786 123.055 121.223 0.077 0.000 2.525 20 L HA -0.032 4.315 4.340 0.012 0.000 0.278 20 L C 1.452 178.378 176.870 0.094 0.000 1.218 20 L CA 0.247 55.154 54.840 0.112 0.000 0.878 20 L CB -0.046 42.095 42.059 0.138 0.000 1.127 20 L HN 0.528 nan 8.230 nan 0.000 0.492 21 D N 2.382 122.844 120.400 0.103 0.000 2.340 21 D HA -0.094 4.553 4.640 0.012 0.000 0.217 21 D C 0.685 177.037 176.300 0.087 0.000 1.081 21 D CA -0.210 53.841 54.000 0.085 0.000 0.842 21 D CB -0.214 40.634 40.800 0.081 0.000 0.934 21 D HN 0.683 nan 8.370 nan 0.000 0.511 22 N N 0.175 118.936 118.700 0.102 0.000 2.747 22 N HA -0.200 4.548 4.740 0.012 0.000 0.249 22 N C -1.154 174.415 175.510 0.098 0.000 1.107 22 N CA 0.399 53.508 53.050 0.097 0.000 0.707 22 N CB -1.099 37.432 38.487 0.073 0.000 1.054 22 N HN 0.480 nan 8.380 nan 0.000 0.555 23 N N 0.164 118.938 118.700 0.123 0.000 2.369 23 N HA 0.152 4.900 4.740 0.012 0.000 0.287 23 N C -2.147 173.484 175.510 0.202 0.000 1.067 23 N CA -0.357 52.771 53.050 0.130 0.000 0.888 23 N CB 1.222 39.770 38.487 0.101 0.000 1.616 23 N HN 0.184 nan 8.380 nan 0.000 0.482 24 Y N 3.241 123.567 120.300 0.044 0.000 2.464 24 Y HA 0.293 4.850 4.550 0.012 0.000 0.326 24 Y C -0.772 175.149 175.900 0.036 0.000 0.969 24 Y CA -0.628 57.492 58.100 0.034 0.000 1.270 24 Y CB -0.059 38.401 38.460 -0.000 0.000 1.103 24 Y HN 0.612 nan 8.280 nan 0.000 0.491 25 H N 3.428 122.259 119.070 -0.398 0.000 2.525 25 H HA 0.590 5.154 4.556 0.012 0.000 0.339 25 H C -0.536 174.398 175.328 -0.657 0.000 1.109 25 H CA 0.198 56.005 56.048 -0.401 0.000 1.352 25 H CB 0.962 30.607 29.762 -0.195 0.000 1.461 25 H HN 0.673 nan 8.280 nan 0.000 0.533 26 T N 1.668 115.608 114.554 -1.024 0.000 2.893 26 T HA 0.243 4.600 4.350 0.012 0.000 0.293 26 T C -0.179 174.128 174.700 -0.655 0.000 1.027 26 T CA -0.922 60.769 62.100 -0.681 0.000 0.988 26 T CB 1.695 70.276 68.868 -0.478 0.000 1.043 26 T HN 0.628 nan 8.240 nan 0.000 0.461 27 D N 0.292 120.495 120.400 -0.327 0.000 2.423 27 D HA 0.178 4.826 4.640 0.012 0.000 0.208 27 D C -0.394 175.461 176.300 -0.741 0.000 1.068 27 D CA 0.637 54.396 54.000 -0.402 0.000 0.860 27 D CB 0.535 41.212 40.800 -0.205 0.000 0.992 27 D HN 0.564 nan 8.370 nan 0.000 0.504 28 Y N 0.068 120.329 120.300 -0.064 0.000 2.669 28 Y HA 0.246 4.804 4.550 0.013 0.000 0.335 28 Y C -0.060 175.817 175.900 -0.037 0.000 1.116 28 Y CA -0.966 57.119 58.100 -0.025 0.000 1.081 28 Y CB 1.418 39.893 38.460 0.026 0.000 1.297 28 Y HN -0.281 nan 8.280 nan 0.000 0.484 29 D N -1.891 118.598 120.400 0.148 0.000 2.523 29 D HA 0.237 4.885 4.640 0.012 0.000 0.269 29 D C 1.099 177.441 176.300 0.071 0.000 1.374 29 D CA 0.347 54.390 54.000 0.072 0.000 0.820 29 D CB 0.497 41.307 40.800 0.018 0.000 1.211 29 D HN 0.870 nan 8.370 nan 0.000 0.502 30 G N 0.280 109.135 108.800 0.092 0.000 2.141 30 G HA2 -0.277 3.690 3.960 0.012 0.000 0.242 30 G HA3 -0.277 3.690 3.960 0.012 0.000 0.242 30 G C 0.302 175.226 174.900 0.040 0.000 0.982 30 G CA 0.098 45.229 45.100 0.052 0.000 0.662 30 G HN 0.401 nan 8.290 nan 0.000 0.527 31 S N 0.061 115.793 115.700 0.054 0.000 2.563 31 S HA 0.409 4.886 4.470 0.012 0.000 0.294 31 S C 1.712 176.334 174.600 0.036 0.000 1.279 31 S CA 1.470 59.694 58.200 0.041 0.000 1.069 31 S CB 0.840 64.070 63.200 0.050 0.000 0.828 31 S HN 2.141 nan 8.310 nan 0.000 0.497 32 G N 1.675 110.488 108.800 0.021 0.000 2.162 32 G HA2 -0.230 3.737 3.960 0.012 0.000 0.260 32 G HA3 -0.230 3.737 3.960 0.012 0.000 0.260 32 G C 0.027 174.936 174.900 0.015 0.000 0.976 32 G CA 0.186 45.298 45.100 0.019 0.000 0.655 32 G HN 0.734 nan 8.290 nan 0.000 0.533 33 V N 0.380 120.297 119.914 0.006 0.000 2.667 33 V HA 0.784 4.912 4.120 0.012 0.000 0.308 33 V C 0.304 176.373 176.094 -0.042 0.000 1.048 33 V CA -0.241 62.058 62.300 -0.002 0.000 0.928 33 V CB 2.055 33.881 31.823 0.004 0.000 1.004 33 V HN 0.248 nan 8.190 nan 0.000 0.444 34 T N 3.146 117.662 114.554 -0.063 0.000 2.807 34 T HA 0.695 5.052 4.350 0.012 0.000 0.279 34 T C -0.225 174.323 174.700 -0.253 0.000 0.993 34 T CA -0.302 61.670 62.100 -0.212 0.000 0.970 34 T CB 1.546 70.234 68.868 -0.300 0.000 0.950 34 T HN 0.941 nan 8.240 nan 0.000 0.441 35 A N 3.270 125.901 122.820 -0.314 0.000 2.273 35 A HA 0.750 5.077 4.320 0.012 0.000 0.315 35 A C -0.750 176.637 177.584 -0.328 0.000 1.256 35 A CA -0.622 51.287 52.037 -0.212 0.000 0.851 35 A CB 0.027 18.951 19.000 -0.128 0.000 1.172 35 A HN 0.765 nan 8.150 nan 0.000 0.508 36 F N 2.295 122.214 119.950 -0.053 0.000 2.411 36 F HA 0.391 4.925 4.527 0.012 0.000 0.355 36 F C 0.293 176.061 175.800 -0.055 0.000 1.117 36 F CA -0.254 57.735 58.000 -0.017 0.000 1.139 36 F CB 1.773 40.789 39.000 0.026 0.000 1.120 36 F HN 0.247 nan 8.300 nan 0.000 0.493 37 V N 6.123 126.091 119.914 0.089 0.000 2.304 37 V HA 0.263 4.391 4.120 0.012 0.000 0.269 37 V C 0.189 176.327 176.094 0.073 0.000 1.036 37 V CA -0.572 61.750 62.300 0.036 0.000 0.840 37 V CB 0.537 32.340 31.823 -0.032 0.000 1.036 37 V HN 0.527 nan 8.190 nan 0.000 0.466 38 I N 5.259 125.884 120.570 0.091 0.000 2.281 38 I HA 0.458 4.635 4.170 0.012 0.000 0.293 38 I C 0.250 176.426 176.117 0.098 0.000 1.085 38 I CA 0.573 61.941 61.300 0.112 0.000 1.257 38 I CB 0.335 38.418 38.000 0.139 0.000 1.430 38 I HN 0.649 nan 8.210 nan 0.000 0.489 39 D N 2.445 122.896 120.400 0.084 0.000 3.805 39 D HA 0.018 4.665 4.640 0.012 0.000 0.358 39 D C 0.677 177.011 176.300 0.057 0.000 1.539 39 D CA 0.041 54.099 54.000 0.097 0.000 0.948 39 D CB 1.059 41.932 40.800 0.122 0.000 1.486 39 D HN 0.370 nan 8.370 nan 0.000 0.594 40 T N -0.751 113.838 114.554 0.059 0.000 3.148 40 T HA 0.493 4.850 4.350 0.012 0.000 0.253 40 T C 1.009 175.686 174.700 -0.037 0.000 1.134 40 T CA 1.100 63.201 62.100 0.001 0.000 1.051 40 T CB -0.115 68.748 68.868 -0.008 0.000 0.959 40 T HN 0.885 nan 8.240 nan 0.000 0.525 41 G N -0.033 108.745 108.800 -0.037 0.000 2.525 41 G HA2 0.180 4.147 3.960 0.012 0.000 0.685 41 G HA3 0.180 4.147 3.960 0.012 0.000 0.685 41 G C -1.286 173.565 174.900 -0.081 0.000 1.290 41 G CA -0.613 44.442 45.100 -0.074 0.000 0.915 41 G HN 0.774 nan 8.290 nan 0.000 0.548 42 V N 0.061 119.911 119.914 -0.106 0.000 2.760 42 V HA 0.576 4.703 4.120 0.012 0.000 0.309 42 V C 0.122 176.168 176.094 -0.081 0.000 1.077 42 V CA -0.655 61.575 62.300 -0.116 0.000 0.910 42 V CB 1.750 33.429 31.823 -0.239 0.000 1.008 42 V HN 1.198 nan 8.190 nan 0.000 0.424 43 L N 4.352 125.578 121.223 0.005 0.000 2.536 43 L HA 0.266 4.613 4.340 0.012 0.000 0.282 43 L C 1.187 178.141 176.870 0.140 0.000 1.174 43 L CA 0.845 55.728 54.840 0.072 0.000 0.989 43 L CB -0.494 41.644 42.059 0.130 0.000 1.311 43 L HN 0.668 nan 8.230 nan 0.000 0.455 44 N N 0.793 119.507 118.700 0.023 0.000 2.289 44 N HA -0.183 4.564 4.740 0.012 0.000 0.184 44 N C 1.110 176.709 175.510 0.148 0.000 1.016 44 N CA 1.447 54.496 53.050 -0.001 0.000 0.872 44 N CB 0.018 38.474 38.487 -0.051 0.000 0.973 44 N HN 0.812 nan 8.380 nan 0.000 0.433 45 T N -2.375 112.262 114.554 0.140 0.000 3.148 45 T HA -0.073 4.284 4.350 0.012 0.000 0.253 45 T C 0.608 175.402 174.700 0.157 0.000 1.134 45 T CA -0.052 62.120 62.100 0.119 0.000 1.051 45 T CB -0.267 68.632 68.868 0.052 0.000 0.959 45 T HN 0.211 nan 8.240 nan 0.000 0.525 46 H N 2.547 121.738 119.070 0.201 0.000 3.001 46 H HA 0.097 4.661 4.556 0.013 0.000 0.334 46 H C 0.765 176.102 175.328 0.014 0.000 1.034 46 H CA 0.178 56.288 56.048 0.104 0.000 1.420 46 H CB 0.643 30.453 29.762 0.080 0.000 1.405 46 H HN 0.080 nan 8.280 nan 0.000 0.593 47 N N 3.682 122.278 118.700 -0.173 0.000 2.205 47 N HA -0.155 4.592 4.740 0.012 0.000 0.186 47 N C 1.480 176.995 175.510 0.009 0.000 1.015 47 N CA 0.685 53.701 53.050 -0.056 0.000 0.862 47 N CB 0.076 38.492 38.487 -0.118 0.000 0.986 47 N HN 0.646 nan 8.380 nan 0.000 0.429 48 E N -0.049 120.202 120.200 0.085 0.000 2.171 48 E HA -0.135 4.222 4.350 0.012 0.000 0.197 48 E C 1.460 177.840 176.600 -0.366 0.000 0.997 48 E CA 0.867 57.100 56.400 -0.279 0.000 0.810 48 E CB -0.249 29.070 29.700 -0.635 0.000 0.738 48 E HN 0.533 nan 8.360 nan 0.000 0.467 49 F N -0.529 119.473 119.950 0.086 0.000 2.656 49 F HA 0.216 4.750 4.527 0.012 0.000 0.291 49 F C 1.630 177.439 175.800 0.014 0.000 1.122 49 F CA 0.218 58.235 58.000 0.029 0.000 1.427 49 F CB 0.150 39.163 39.000 0.021 0.000 1.125 49 F HN 0.009 nan 8.300 nan 0.000 0.583 50 G N 0.976 109.863 108.800 0.146 0.000 2.356 50 G HA2 -0.064 3.904 3.960 0.012 0.000 0.296 50 G HA3 -0.064 3.904 3.960 0.012 0.000 0.296 50 G C 1.223 176.174 174.900 0.085 0.000 1.022 50 G CA 0.395 45.544 45.100 0.083 0.000 0.961 50 G HN 1.099 nan 8.290 nan 0.000 0.510 51 G N -1.233 107.632 108.800 0.108 0.000 2.217 51 G HA2 -0.325 3.642 3.960 0.012 0.000 0.246 51 G HA3 -0.325 3.642 3.960 0.012 0.000 0.246 51 G C 1.087 176.016 174.900 0.050 0.000 0.990 51 G CA 1.014 46.154 45.100 0.065 0.000 0.627 51 G HN 0.968 nan 8.290 nan 0.000 0.522 52 R N 0.668 121.213 120.500 0.076 0.000 2.307 52 R HA 0.491 4.839 4.340 0.012 0.000 0.199 52 R C 1.314 177.582 176.300 -0.053 0.000 1.000 52 R CA 0.775 56.891 56.100 0.026 0.000 1.023 52 R CB 0.206 30.537 30.300 0.052 0.000 0.908 52 R HN 0.590 nan 8.270 nan 0.000 0.473 53 A N 1.125 123.891 122.820 -0.090 0.000 2.305 53 A HA 0.541 4.869 4.320 0.012 0.000 0.322 53 A C -0.118 177.369 177.584 -0.162 0.000 1.187 53 A CA -0.467 51.407 52.037 -0.272 0.000 0.825 53 A CB 0.929 19.533 19.000 -0.661 0.000 1.164 53 A HN 0.195 nan 8.150 nan 0.000 0.498 54 S N 0.923 116.529 115.700 -0.157 0.000 2.651 54 S HA 0.735 5.212 4.470 0.012 0.000 0.279 54 S C -0.419 174.131 174.600 -0.084 0.000 1.148 54 S CA -0.636 57.511 58.200 -0.088 0.000 0.837 54 S CB 1.232 64.409 63.200 -0.038 0.000 1.138 54 S HN 0.678 nan 8.310 nan 0.000 0.478 55 S N 0.441 116.109 115.700 -0.053 0.000 2.545 55 S HA 0.566 5.043 4.470 0.012 0.000 0.275 55 S C 1.197 175.793 174.600 -0.006 0.000 1.299 55 S CA -0.207 57.954 58.200 -0.065 0.000 1.048 55 S CB 1.058 64.209 63.200 -0.081 0.000 0.938 55 S HN 0.964 nan 8.310 nan 0.000 0.496 56 G N 0.979 109.721 108.800 -0.097 0.000 2.664 56 G HA2 0.245 4.212 3.960 0.012 0.000 0.216 56 G HA3 0.245 4.212 3.960 0.012 0.000 0.216 56 G C -0.618 173.961 174.900 -0.535 0.000 1.243 56 G CA 0.472 45.433 45.100 -0.232 0.000 0.859 56 G HN 0.590 nan 8.290 nan 0.000 0.574 57 Y N -0.459 119.269 120.300 -0.954 0.000 2.592 57 Y HA 0.461 5.018 4.550 0.012 0.000 0.334 57 Y C -2.157 173.266 175.900 -0.796 0.000 1.136 57 Y CA -1.351 56.136 58.100 -1.021 0.000 1.042 57 Y CB 2.322 39.794 38.460 -1.647 0.000 1.325 57 Y HN 0.142 nan 8.280 nan 0.000 0.457 58 D N 3.874 123.503 120.400 -1.286 0.000 2.460 58 D HA 0.228 4.875 4.640 0.012 0.000 0.232 58 D C -1.171 174.716 176.300 -0.687 0.000 1.079 58 D CA -0.210 53.341 54.000 -0.748 0.000 0.864 58 D CB 0.067 40.524 40.800 -0.572 0.000 1.048 58 D HN 0.388 nan 8.370 nan 0.000 0.523 59 F N 3.776 123.674 119.950 -0.085 0.000 2.659 59 F HA 0.091 4.627 4.527 0.014 0.000 0.360 59 F C 1.114 176.897 175.800 -0.027 0.000 1.218 59 F CA -0.812 57.203 58.000 0.026 0.000 1.317 59 F CB -0.642 38.391 39.000 0.055 0.000 1.697 59 F HN 0.329 nan 8.300 nan 0.000 0.637 60 D N -0.530 119.389 120.400 -0.803 0.000 2.287 60 D HA -0.355 4.292 4.640 0.012 0.000 0.131 60 D C 0.115 175.663 176.300 -1.252 0.000 1.172 60 D CA 1.114 54.652 54.000 -0.770 0.000 0.533 60 D CB -0.086 40.543 40.800 -0.286 0.000 0.934 60 D HN 0.432 nan 8.370 nan 0.000 0.484 61 Y N -2.182 117.799 120.300 -0.532 0.000 2.461 61 Y HA 0.173 4.731 4.550 0.013 0.000 0.277 61 Y C 0.790 176.493 175.900 -0.329 0.000 1.182 61 Y CA 0.082 57.926 58.100 -0.426 0.000 1.276 61 Y CB 0.186 38.566 38.460 -0.133 0.000 1.087 61 Y HN 0.285 nan 8.280 nan 0.000 0.519 62 D N 1.033 121.296 120.400 -0.228 0.000 2.499 62 D HA 0.312 4.959 4.640 0.012 0.000 0.225 62 D C 0.221 176.393 176.300 -0.213 0.000 1.124 62 D CA -0.163 53.739 54.000 -0.163 0.000 0.938 62 D CB 0.696 41.424 40.800 -0.119 0.000 1.014 62 D HN 0.185 nan 8.370 nan 0.000 0.517 63 A N 3.420 126.117 122.820 -0.205 0.000 2.734 63 A HA 0.166 4.493 4.320 0.012 0.000 0.279 63 A C 1.086 178.585 177.584 -0.142 0.000 1.386 63 A CA -0.418 51.499 52.037 -0.200 0.000 0.987 63 A CB -0.438 18.433 19.000 -0.215 0.000 1.041 63 A HN 0.430 nan 8.150 nan 0.000 0.569 64 T N -0.210 114.271 114.554 -0.121 0.000 2.855 64 T HA 0.152 4.510 4.350 0.012 0.000 0.314 64 T C -0.265 174.375 174.700 -0.099 0.000 1.077 64 T CA 0.014 62.056 62.100 -0.096 0.000 1.095 64 T CB 0.285 69.107 68.868 -0.076 0.000 0.987 64 T HN 0.421 nan 8.240 nan 0.000 0.546 65 D N 1.188 121.531 120.400 -0.095 0.000 2.232 65 D HA 0.247 4.894 4.640 0.012 0.000 0.242 65 D C 0.802 177.025 176.300 -0.128 0.000 1.093 65 D CA -0.838 53.093 54.000 -0.115 0.000 0.845 65 D CB 0.487 41.207 40.800 -0.132 0.000 1.124 65 D HN 0.631 nan 8.370 nan 0.000 0.467 66 c N 2.134 120.660 118.600 -0.124 0.000 3.000 66 c HA 0.449 5.026 4.570 0.012 0.000 0.286 66 c C 1.205 175.213 174.090 -0.138 0.000 1.343 66 c CA -0.705 55.553 56.329 -0.118 0.000 1.742 66 c CB -1.436 41.026 42.510 -0.081 0.000 2.200 66 c HN 0.638 nan 8.230 nan 0.000 0.621 67 N N 0.153 118.739 118.700 -0.189 0.000 2.557 67 N HA 0.420 5.168 4.740 0.012 0.000 0.217 67 N C 1.575 176.810 175.510 -0.459 0.000 1.062 67 N CA 1.508 54.442 53.050 -0.193 0.000 0.863 67 N CB 0.664 39.089 38.487 -0.104 0.000 1.390 67 N HN 0.504 nan 8.380 nan 0.000 0.445 68 G N -0.473 107.928 108.800 -0.666 0.000 2.424 68 G HA2 -0.310 3.658 3.960 0.012 0.000 0.207 68 G HA3 -0.310 3.658 3.960 0.012 0.000 0.207 68 G C 0.886 175.379 174.900 -0.678 0.000 1.061 68 G CA 0.378 44.590 45.100 -1.480 0.000 0.657 68 G HN 0.439 nan 8.290 nan 0.000 0.508 69 H N 1.443 120.333 119.070 -0.299 0.000 2.289 69 H HA -0.142 4.420 4.556 0.011 0.000 0.294 69 H C 2.755 178.105 175.328 0.037 0.000 1.095 69 H CA 2.959 59.022 56.048 0.024 0.000 1.256 69 H CB -0.601 29.172 29.762 0.017 0.000 1.359 69 H HN 0.498 nan 8.280 nan 0.000 0.487 70 G N -0.917 107.923 108.800 0.066 0.000 2.408 70 G HA2 -0.217 3.750 3.960 0.012 0.000 0.217 70 G HA3 -0.217 3.750 3.960 0.012 0.000 0.217 70 G C 1.782 176.681 174.900 -0.002 0.000 1.150 70 G CA 1.127 46.240 45.100 0.022 0.000 0.776 70 G HN 0.412 nan 8.290 nan 0.000 0.542 71 T N -0.336 114.208 114.554 -0.016 0.000 2.788 71 T HA -0.110 4.247 4.350 0.012 0.000 0.268 71 T C 2.005 176.764 174.700 0.099 0.000 1.044 71 T CA 1.192 63.324 62.100 0.054 0.000 1.139 71 T CB -0.331 68.529 68.868 -0.013 0.000 0.867 71 T HN 0.402 nan 8.240 nan 0.000 0.454 72 H N 0.589 119.669 119.070 0.016 0.000 2.326 72 H HA 0.007 4.570 4.556 0.012 0.000 0.301 72 H C 2.276 177.571 175.328 -0.055 0.000 1.081 72 H CA 1.305 57.370 56.048 0.028 0.000 1.334 72 H CB -0.265 29.591 29.762 0.156 0.000 1.385 72 H HN 0.149 nan 8.280 nan 0.000 0.504 73 V N 1.374 121.311 119.914 0.039 0.000 2.295 73 V HA -0.270 3.857 4.120 0.012 0.000 0.246 73 V C 3.043 179.114 176.094 -0.040 0.000 1.049 73 V CA 1.669 63.945 62.300 -0.040 0.000 1.024 73 V CB -1.188 30.583 31.823 -0.087 0.000 0.648 73 V HN 0.559 nan 8.190 nan 0.000 0.447 74 A N 0.425 123.254 122.820 0.015 0.000 1.902 74 A HA -0.102 4.225 4.320 0.012 0.000 0.217 74 A C 2.407 180.117 177.584 0.210 0.000 1.181 74 A CA 1.947 54.026 52.037 0.071 0.000 0.623 74 A CB -1.188 17.815 19.000 0.006 0.000 0.818 74 A HN 0.544 nan 8.150 nan 0.000 0.443 75 G N -1.337 107.549 108.800 0.143 0.000 2.422 75 G HA2 -0.113 3.854 3.960 0.012 0.000 0.218 75 G HA3 -0.113 3.854 3.960 0.012 0.000 0.218 75 G C 1.517 176.342 174.900 -0.124 0.000 1.140 75 G CA 1.564 46.627 45.100 -0.061 0.000 0.775 75 G HN 0.431 nan 8.290 nan 0.000 0.545 76 T N 1.269 115.698 114.554 -0.208 0.000 2.821 76 T HA -0.009 4.349 4.350 0.012 0.000 0.267 76 T C 2.361 176.905 174.700 -0.259 0.000 1.046 76 T CA 0.778 62.687 62.100 -0.318 0.000 1.139 76 T CB -0.096 68.509 68.868 -0.439 0.000 0.871 76 T HN 0.270 nan 8.240 nan 0.000 0.454 77 I N 0.418 120.902 120.570 -0.143 0.000 2.202 77 I HA 0.002 4.180 4.170 0.012 0.000 0.242 77 I C 2.364 178.451 176.117 -0.050 0.000 1.091 77 I CA 1.443 62.685 61.300 -0.097 0.000 1.368 77 I CB -0.164 37.801 38.000 -0.059 0.000 1.058 77 I HN 0.348 nan 8.210 nan 0.000 0.410 78 G N -0.144 108.667 108.800 0.018 0.000 3.815 78 G HA2 0.272 4.240 3.960 0.012 0.000 0.265 78 G HA3 0.272 4.240 3.960 0.012 0.000 0.265 78 G C 0.524 175.473 174.900 0.081 0.000 1.026 78 G CA 0.076 45.216 45.100 0.066 0.000 0.868 78 G HN 0.384 nan 8.290 nan 0.000 0.476 79 G N 1.089 109.882 108.800 -0.012 0.000 2.491 79 G HA2 0.357 4.325 3.960 0.012 0.000 0.238 79 G HA3 0.357 4.325 3.960 0.012 0.000 0.238 79 G C 1.307 176.133 174.900 -0.124 0.000 1.277 79 G CA 0.693 45.697 45.100 -0.159 0.000 0.851 79 G HN 0.554 nan 8.290 nan 0.000 0.573 80 S N 1.544 117.160 115.700 -0.140 0.000 2.365 80 S HA -0.186 4.291 4.470 0.012 0.000 0.225 80 S C 2.018 176.513 174.600 -0.176 0.000 1.039 80 S CA 2.074 60.204 58.200 -0.117 0.000 1.033 80 S CB -0.511 62.627 63.200 -0.103 0.000 0.887 80 S HN 0.523 nan 8.310 nan 0.000 0.447 81 T N 0.207 114.572 114.554 -0.314 0.000 2.953 81 T HA 0.198 4.555 4.350 0.012 0.000 0.247 81 T C 1.159 175.488 174.700 -0.618 0.000 1.029 81 T CA 0.847 62.622 62.100 -0.541 0.000 1.144 81 T CB -0.369 67.943 68.868 -0.927 0.000 0.870 81 T HN 0.566 nan 8.240 nan 0.000 0.446 82 Y N 1.324 121.529 120.300 -0.159 0.000 2.457 82 Y HA 0.459 5.016 4.550 0.012 0.000 0.263 82 Y C 1.525 177.267 175.900 -0.263 0.000 1.164 82 Y CA -0.853 57.119 58.100 -0.214 0.000 1.274 82 Y CB 0.320 38.626 38.460 -0.257 0.000 1.097 82 Y HN 0.165 nan 8.280 nan 0.000 0.523 83 G N -0.606 108.112 108.800 -0.137 0.000 2.410 83 G HA2 0.381 4.348 3.960 0.012 0.000 0.330 83 G HA3 0.381 4.348 3.960 0.012 0.000 0.330 83 G C 0.535 175.348 174.900 -0.145 0.000 1.142 83 G CA -0.413 44.600 45.100 -0.144 0.000 0.902 83 G HN -0.010 nan 8.290 nan 0.000 0.491 84 V N 1.156 120.976 119.914 -0.156 0.000 2.323 84 V HA 0.108 4.235 4.120 0.012 0.000 0.244 84 V C 1.826 177.989 176.094 0.115 0.000 1.041 84 V CA 2.018 64.281 62.300 -0.061 0.000 1.025 84 V CB -0.319 31.450 31.823 -0.092 0.000 0.656 84 V HN 0.828 nan 8.190 nan 0.000 0.451 85 A N -0.312 122.532 122.820 0.040 0.000 2.644 85 A HA 0.428 4.756 4.320 0.012 0.000 0.343 85 A C 0.761 178.367 177.584 0.037 0.000 1.324 85 A CA -0.480 51.586 52.037 0.049 0.000 0.846 85 A CB 0.286 19.299 19.000 0.020 0.000 1.128 85 A HN 0.369 nan 8.150 nan 0.000 0.484 86 K N 0.724 121.149 120.400 0.042 0.000 2.525 86 K HA 0.020 4.347 4.320 0.012 0.000 0.192 86 K C 0.805 177.417 176.600 0.020 0.000 1.029 86 K CA 0.627 56.927 56.287 0.023 0.000 1.029 86 K CB 0.204 32.711 32.500 0.012 0.000 0.814 86 K HN 0.706 nan 8.250 nan 0.000 0.503 87 N N 0.749 119.463 118.700 0.024 0.000 2.241 87 N HA 0.024 4.771 4.740 0.012 0.000 0.238 87 N C -0.721 174.800 175.510 0.018 0.000 1.244 87 N CA -0.082 52.981 53.050 0.021 0.000 0.880 87 N CB 1.029 39.525 38.487 0.015 0.000 1.179 87 N HN -0.115 nan 8.380 nan 0.000 0.513 88 V N 1.613 121.537 119.914 0.016 0.000 2.843 88 V HA 0.110 4.237 4.120 0.012 0.000 0.305 88 V C -0.160 175.919 176.094 -0.026 0.000 1.065 88 V CA -0.188 62.107 62.300 -0.008 0.000 1.116 88 V CB 0.867 32.679 31.823 -0.018 0.000 0.968 88 V HN 0.249 nan 8.190 nan 0.000 0.487 89 N N 4.153 122.815 118.700 -0.063 0.000 2.514 89 N HA 0.319 5.067 4.740 0.012 0.000 0.277 89 N C -0.817 174.585 175.510 -0.179 0.000 1.126 89 N CA -0.184 52.803 53.050 -0.104 0.000 0.978 89 N CB 1.714 40.134 38.487 -0.111 0.000 1.106 89 N HN 0.427 nan 8.380 nan 0.000 0.461 90 V N 2.215 122.005 119.914 -0.206 0.000 2.448 90 V HA 0.356 4.483 4.120 0.012 0.000 0.295 90 V C -0.080 175.835 176.094 -0.299 0.000 1.025 90 V CA -0.753 61.379 62.300 -0.280 0.000 0.859 90 V CB 1.951 33.556 31.823 -0.364 0.000 0.988 90 V HN 0.301 nan 8.190 nan 0.000 0.431 91 V N 3.674 123.395 119.914 -0.322 0.000 2.407 91 V HA 0.620 4.747 4.120 0.012 0.000 0.291 91 V C 0.685 176.733 176.094 -0.078 0.000 1.018 91 V CA -0.516 61.666 62.300 -0.196 0.000 0.842 91 V CB 1.830 33.525 31.823 -0.214 0.000 0.996 91 V HN 0.948 nan 8.190 nan 0.000 0.426 92 G N 3.522 112.265 108.800 -0.095 0.000 2.364 92 G HA2 0.482 4.450 3.960 0.012 0.000 0.267 92 G HA3 0.482 4.450 3.960 0.012 0.000 0.267 92 G C -0.597 174.263 174.900 -0.066 0.000 1.233 92 G CA -0.159 44.892 45.100 -0.083 0.000 0.885 92 G HN 0.579 nan 8.290 nan 0.000 0.490 93 V N 3.977 123.889 119.914 -0.004 0.000 2.325 93 V HA 0.324 4.452 4.120 0.012 0.000 0.280 93 V C 0.460 176.572 176.094 0.030 0.000 1.016 93 V CA -0.865 61.430 62.300 -0.010 0.000 0.818 93 V CB 0.974 32.886 31.823 0.148 0.000 1.019 93 V HN 0.826 nan 8.190 nan 0.000 0.434 94 R N 3.863 124.343 120.500 -0.033 0.000 2.210 94 R HA 0.425 4.773 4.340 0.012 0.000 0.338 94 R C 0.479 176.832 176.300 0.088 0.000 1.062 94 R CA -0.037 56.057 56.100 -0.010 0.000 0.902 94 R CB 1.157 31.401 30.300 -0.094 0.000 1.050 94 R HN 0.651 nan 8.270 nan 0.000 0.461 95 V N 2.654 122.624 119.914 0.093 0.000 3.432 95 V HA 0.346 4.473 4.120 0.012 0.000 0.298 95 V C -0.164 175.959 176.094 0.049 0.000 1.464 95 V CA -0.248 62.117 62.300 0.108 0.000 1.046 95 V CB 0.084 31.963 31.823 0.093 0.000 0.887 95 V HN 0.475 nan 8.190 nan 0.000 0.441 96 L N 2.692 123.929 121.223 0.022 0.000 2.365 96 L HA 0.592 4.940 4.340 0.012 0.000 0.273 96 L C -0.085 176.772 176.870 -0.022 0.000 1.000 96 L CA -0.694 54.142 54.840 -0.007 0.000 0.819 96 L CB 2.134 44.178 42.059 -0.026 0.000 1.284 96 L HN 0.399 nan 8.230 nan 0.000 0.418 97 N N 0.028 118.711 118.700 -0.028 0.000 2.374 97 N HA 0.078 4.825 4.740 0.012 0.000 0.284 97 N C 0.770 176.253 175.510 -0.044 0.000 1.280 97 N CA -0.535 52.495 53.050 -0.034 0.000 0.963 97 N CB 0.047 38.518 38.487 -0.026 0.000 1.141 97 N HN 0.555 nan 8.380 nan 0.000 0.565 98 c N -1.134 117.439 118.600 -0.044 0.000 2.419 98 c HA -0.035 4.543 4.570 0.012 0.000 0.283 98 c C 2.340 176.407 174.090 -0.039 0.000 1.373 98 c CA 1.261 57.561 56.329 -0.047 0.000 1.781 98 c CB -1.830 40.654 42.510 -0.042 0.000 1.886 98 c HN 0.863 nan 8.230 nan 0.000 0.520 99 S N -0.640 115.040 115.700 -0.034 0.000 2.556 99 S HA 0.375 4.853 4.470 0.012 0.000 0.216 99 S C 1.373 175.946 174.600 -0.045 0.000 0.970 99 S CA 0.885 59.068 58.200 -0.029 0.000 0.912 99 S CB -0.073 63.114 63.200 -0.022 0.000 0.790 99 S HN 1.023 nan 8.310 nan 0.000 0.504 100 G N 1.282 110.045 108.800 -0.062 0.000 2.141 100 G HA2 -0.232 3.736 3.960 0.012 0.000 0.242 100 G HA3 -0.232 3.736 3.960 0.012 0.000 0.242 100 G C 0.061 174.905 174.900 -0.093 0.000 0.982 100 G CA 0.117 45.155 45.100 -0.103 0.000 0.662 100 G HN 1.337 nan 8.290 nan 0.000 0.527 101 S N -0.844 114.822 115.700 -0.058 0.000 2.638 101 S HA 0.972 5.449 4.470 0.012 0.000 0.298 101 S C 0.218 174.802 174.600 -0.027 0.000 1.111 101 S CA 0.220 58.394 58.200 -0.042 0.000 1.027 101 S CB 2.924 66.105 63.200 -0.031 0.000 1.064 101 S HN 1.928 nan 8.310 nan 0.000 0.525 102 G N 0.276 109.065 108.800 -0.018 0.000 2.559 102 G HA2 0.565 4.532 3.960 0.012 0.000 0.291 102 G HA3 0.565 4.532 3.960 0.012 0.000 0.291 102 G C -0.918 173.980 174.900 -0.004 0.000 1.424 102 G CA -0.355 44.742 45.100 -0.006 0.000 0.786 102 G HN 1.302 nan 8.290 nan 0.000 0.485 103 S N -0.353 115.347 115.700 -0.000 0.000 2.654 103 S HA 0.352 4.830 4.470 0.012 0.000 0.283 103 S C 0.914 175.507 174.600 -0.011 0.000 1.180 103 S CA -0.628 57.570 58.200 -0.004 0.000 1.021 103 S CB 1.707 64.906 63.200 -0.002 0.000 1.018 103 S HN 0.468 nan 8.310 nan 0.000 0.532 104 N N 1.927 120.620 118.700 -0.012 0.000 2.104 104 N HA -0.104 4.643 4.740 0.012 0.000 0.190 104 N C 1.805 177.293 175.510 -0.037 0.000 1.024 104 N CA 1.600 54.639 53.050 -0.019 0.000 0.853 104 N CB -0.979 37.498 38.487 -0.015 0.000 1.008 104 N HN 0.669 nan 8.380 nan 0.000 0.424 105 S N 0.279 115.958 115.700 -0.036 0.000 2.365 105 S HA -0.113 4.365 4.470 0.012 0.000 0.225 105 S C 2.084 176.630 174.600 -0.090 0.000 1.039 105 S CA 1.437 59.605 58.200 -0.053 0.000 1.033 105 S CB -0.772 62.409 63.200 -0.032 0.000 0.887 105 S HN 0.578 nan 8.310 nan 0.000 0.447 106 G N 1.000 109.761 108.800 -0.064 0.000 2.408 106 G HA2 -0.105 3.863 3.960 0.012 0.000 0.217 106 G HA3 -0.105 3.863 3.960 0.012 0.000 0.217 106 G C 1.446 176.258 174.900 -0.148 0.000 1.150 106 G CA 0.793 45.842 45.100 -0.085 0.000 0.776 106 G HN 0.421 nan 8.290 nan 0.000 0.542 107 V N 1.181 121.049 119.914 -0.077 0.000 2.295 107 V HA -0.148 3.980 4.120 0.012 0.000 0.246 107 V C 2.776 178.814 176.094 -0.094 0.000 1.049 107 V CA 1.493 63.762 62.300 -0.053 0.000 1.024 107 V CB -0.380 31.437 31.823 -0.010 0.000 0.648 107 V HN 0.383 nan 8.190 nan 0.000 0.447 108 I N 0.444 120.948 120.570 -0.110 0.000 2.226 108 I HA -0.263 3.914 4.170 0.012 0.000 0.245 108 I C 2.686 178.678 176.117 -0.208 0.000 1.100 108 I CA 1.470 62.696 61.300 -0.123 0.000 1.374 108 I CB -0.618 37.323 38.000 -0.099 0.000 1.057 108 I HN 0.295 nan 8.210 nan 0.000 0.413 109 A N 0.961 123.567 122.820 -0.357 0.000 1.917 109 A HA -0.199 4.128 4.320 0.012 0.000 0.219 109 A C 2.440 179.523 177.584 -0.835 0.000 1.182 109 A CA 2.171 53.801 52.037 -0.679 0.000 0.633 109 A CB -1.515 16.863 19.000 -1.035 0.000 0.819 109 A HN 0.480 nan 8.150 nan 0.000 0.448 110 G N -0.214 108.176 108.800 -0.683 0.000 2.402 110 G HA2 -0.155 3.813 3.960 0.012 0.000 0.216 110 G HA3 -0.155 3.813 3.960 0.012 0.000 0.216 110 G C 1.529 176.504 174.900 0.126 0.000 1.162 110 G CA 1.068 46.094 45.100 -0.123 0.000 0.777 110 G HN 0.490 nan 8.290 nan 0.000 0.539 111 I N 1.139 121.747 120.570 0.063 0.000 2.163 111 I HA -0.203 3.975 4.170 0.012 0.000 0.243 111 I C 2.539 178.714 176.117 0.096 0.000 1.085 111 I CA 1.038 62.427 61.300 0.150 0.000 1.347 111 I CB -0.254 37.762 38.000 0.026 0.000 1.044 111 I HN 0.060 nan 8.210 nan 0.000 0.408 112 N N -0.013 118.687 118.700 0.001 0.000 2.120 112 N HA -0.241 4.507 4.740 0.012 0.000 0.188 112 N C 1.460 176.990 175.510 0.033 0.000 1.024 112 N CA 1.264 54.303 53.050 -0.018 0.000 0.852 112 N CB -0.578 37.875 38.487 -0.057 0.000 1.003 112 N HN 0.479 nan 8.380 nan 0.000 0.424 113 W N 1.854 123.130 121.300 -0.041 0.000 2.335 113 W HA -0.184 4.482 4.660 0.010 0.000 0.311 113 W C 2.027 178.520 176.519 -0.043 0.000 1.213 113 W CA 1.321 58.693 57.345 0.046 0.000 1.274 113 W CB -0.378 29.255 29.460 0.287 0.000 1.148 113 W HN -0.211 nan 8.180 nan 0.000 0.498 114 V N 1.182 121.190 119.914 0.157 0.000 2.287 114 V HA -0.380 3.747 4.120 0.012 0.000 0.248 114 V C 2.434 178.316 176.094 -0.354 0.000 1.053 114 V CA 2.458 64.585 62.300 -0.289 0.000 1.027 114 V CB -1.240 30.463 31.823 -0.200 0.000 0.646 114 V HN 0.242 nan 8.190 nan 0.000 0.447 115 K N 0.321 120.645 120.400 -0.126 0.000 2.044 115 K HA -0.258 4.070 4.320 0.012 0.000 0.210 115 K C 1.871 178.358 176.600 -0.189 0.000 1.049 115 K CA 2.166 58.386 56.287 -0.112 0.000 0.927 115 K CB -0.207 32.251 32.500 -0.071 0.000 0.713 115 K HN 0.472 nan 8.250 nan 0.000 0.443 116 N N 0.390 118.939 118.700 -0.251 0.000 2.416 116 N HA -0.051 4.697 4.740 0.012 0.000 0.177 116 N C 0.845 176.133 175.510 -0.369 0.000 1.036 116 N CA 0.740 53.629 53.050 -0.268 0.000 0.901 116 N CB 0.067 38.414 38.487 -0.233 0.000 0.976 116 N HN 0.334 nan 8.380 nan 0.000 0.444 117 N N 0.074 118.427 118.700 -0.577 0.000 2.257 117 N HA 0.119 4.867 4.740 0.012 0.000 0.200 117 N C 0.060 175.347 175.510 -0.372 0.000 1.163 117 N CA -0.077 52.594 53.050 -0.632 0.000 0.891 117 N CB 1.024 38.708 38.487 -1.338 0.000 1.067 117 N HN 0.018 nan 8.380 nan 0.000 0.497 118 A N 1.748 124.339 122.820 -0.383 0.000 2.511 118 A HA 0.353 4.680 4.320 0.012 0.000 0.242 118 A C 0.712 178.298 177.584 0.003 0.000 1.069 118 A CA 0.194 52.163 52.037 -0.114 0.000 0.763 118 A CB 0.139 19.030 19.000 -0.182 0.000 1.001 118 A HN 0.289 nan 8.150 nan 0.000 0.498 126 P HA 0.470 nan 4.420 nan 0.000 0.263 126 P C -0.362 176.987 177.300 0.082 0.000 1.195 126 P CA 0.416 63.552 63.100 0.059 0.000 0.762 126 P CB 1.184 32.909 31.700 0.042 0.000 0.799 127 A N 2.906 125.790 122.820 0.107 0.000 2.486 127 A HA 0.672 4.999 4.320 0.012 0.000 0.300 127 A C -1.297 176.363 177.584 0.126 0.000 1.048 127 A CA -0.710 51.430 52.037 0.172 0.000 0.696 127 A CB 1.828 21.009 19.000 0.300 0.000 1.278 127 A HN 0.425 nan 8.150 nan 0.000 0.405 128 V N 0.959 120.941 119.914 0.113 0.000 2.823 128 V HA 0.893 5.020 4.120 0.012 0.000 0.312 128 V C -0.284 175.811 176.094 0.002 0.000 1.072 128 V CA 0.071 62.387 62.300 0.025 0.000 0.937 128 V CB 1.874 33.691 31.823 -0.011 0.000 1.013 128 V HN 1.918 nan 8.190 nan 0.000 0.430 129 A N 4.938 127.604 122.820 -0.257 0.000 2.355 129 A HA 0.708 5.036 4.320 0.012 0.000 0.317 129 A C -0.755 176.624 177.584 -0.342 0.000 1.094 129 A CA -0.775 51.015 52.037 -0.412 0.000 0.764 129 A CB 1.261 19.553 19.000 -1.179 0.000 1.230 129 A HN 0.838 nan 8.150 nan 0.000 0.448 130 N N 2.488 121.099 118.700 -0.148 0.000 2.372 130 N HA 0.548 5.295 4.740 0.012 0.000 0.291 130 N C -1.312 174.203 175.510 0.009 0.000 1.024 130 N CA -0.285 52.733 53.050 -0.054 0.000 0.873 130 N CB 1.105 39.579 38.487 -0.022 0.000 1.206 130 N HN 0.648 nan 8.380 nan 0.000 0.486 131 M N 2.477 122.116 119.600 0.066 0.000 2.065 131 M HA 0.160 4.647 4.480 0.012 0.000 0.308 131 M C -0.240 176.126 176.300 0.109 0.000 0.939 131 M CA -0.421 54.946 55.300 0.111 0.000 0.890 131 M CB 1.157 33.859 32.600 0.169 0.000 1.383 131 M HN 0.278 nan 8.290 nan 0.000 0.381 132 S N 4.491 120.263 115.700 0.121 0.000 4.120 132 S HA 0.461 4.938 4.470 0.012 0.000 0.196 132 S C -0.475 174.241 174.600 0.193 0.000 1.447 132 S CA -0.477 57.820 58.200 0.162 0.000 0.939 132 S CB -0.887 62.413 63.200 0.167 0.000 1.496 132 S HN 0.569 nan 8.310 nan 0.000 0.460 133 L N -1.898 119.389 121.223 0.107 0.000 2.794 133 L HA 1.020 5.367 4.340 0.012 0.000 0.261 133 L C -0.570 176.323 176.870 0.038 0.000 0.989 133 L CA -0.688 54.183 54.840 0.052 0.000 0.900 133 L CB 0.892 42.977 42.059 0.045 0.000 1.473 133 L HN 0.200 nan 8.230 nan 0.000 0.414 134 G N -1.566 107.241 108.800 0.011 0.000 2.523 134 G HA2 0.826 4.794 3.960 0.012 0.000 0.291 134 G HA3 0.826 4.794 3.960 0.012 0.000 0.291 134 G C -1.134 173.779 174.900 0.022 0.000 1.450 134 G CA 0.030 45.143 45.100 0.022 0.000 0.790 134 G HN 1.429 nan 8.290 nan 0.000 0.496 135 G N -1.636 107.211 108.800 0.078 0.000 2.634 135 G HA2 0.742 4.710 3.960 0.012 0.000 0.309 135 G HA3 0.742 4.710 3.960 0.012 0.000 0.309 135 G C 0.200 175.219 174.900 0.198 0.000 1.299 135 G CA 0.403 45.564 45.100 0.102 0.000 0.798 135 G HN 1.535 nan 8.290 nan 0.000 0.490 136 G N -0.442 108.443 108.800 0.141 0.000 2.559 136 G HA2 0.577 4.544 3.960 0.012 0.000 0.235 136 G HA3 0.577 4.544 3.960 0.012 0.000 0.235 136 G C 0.785 175.709 174.900 0.039 0.000 1.266 136 G CA 0.783 45.937 45.100 0.090 0.000 0.847 136 G HN 1.604 nan 8.290 nan 0.000 0.583 137 A N 0.656 123.458 122.820 -0.030 0.000 2.567 137 A HA 0.444 4.771 4.320 0.012 0.000 0.240 137 A C 0.856 178.428 177.584 -0.020 0.000 1.053 137 A CA 1.030 53.045 52.037 -0.036 0.000 0.755 137 A CB 0.216 19.168 19.000 -0.081 0.000 0.978 137 A HN 1.515 nan 8.150 nan 0.000 0.507 138 S N 1.295 116.987 115.700 -0.014 0.000 2.737 138 S HA 0.336 4.814 4.470 0.012 0.000 0.269 138 S C 0.387 174.974 174.600 -0.023 0.000 1.150 138 S CA -0.467 57.723 58.200 -0.016 0.000 1.077 138 S CB 1.354 64.548 63.200 -0.009 0.000 1.075 138 S HN 0.753 nan 8.310 nan 0.000 0.476 139 Q N 4.553 124.337 119.800 -0.027 0.000 2.170 139 Q HA 0.092 4.439 4.340 0.012 0.000 0.203 139 Q C 1.986 177.964 176.000 -0.037 0.000 0.976 139 Q CA 2.426 58.211 55.803 -0.031 0.000 0.858 139 Q CB -0.381 28.339 28.738 -0.030 0.000 0.907 139 Q HN 0.899 nan 8.270 nan 0.000 0.433 140 A N -0.796 122.003 122.820 -0.035 0.000 1.883 140 A HA -0.206 4.122 4.320 0.012 0.000 0.217 140 A C 2.285 179.839 177.584 -0.049 0.000 1.186 140 A CA 2.072 54.084 52.037 -0.041 0.000 0.624 140 A CB -1.083 17.895 19.000 -0.036 0.000 0.822 140 A HN 0.486 nan 8.150 nan 0.000 0.444 141 T N 0.319 114.849 114.554 -0.041 0.000 2.737 141 T HA -0.120 4.238 4.350 0.012 0.000 0.265 141 T C 1.510 176.174 174.700 -0.060 0.000 1.038 141 T CA 1.479 63.553 62.100 -0.044 0.000 1.144 141 T CB -0.461 68.395 68.868 -0.021 0.000 0.866 141 T HN 0.491 nan 8.240 nan 0.000 0.434 142 D N 1.465 121.835 120.400 -0.050 0.000 2.123 142 D HA -0.106 4.542 4.640 0.012 0.000 0.196 142 D C 1.922 178.171 176.300 -0.085 0.000 0.992 142 D CA 1.014 54.978 54.000 -0.060 0.000 0.833 142 D CB -0.463 40.312 40.800 -0.041 0.000 0.954 142 D HN 0.302 nan 8.370 nan 0.000 0.455 143 D N 0.473 120.827 120.400 -0.076 0.000 2.117 143 D HA -0.090 4.557 4.640 0.012 0.000 0.197 143 D C 2.046 178.278 176.300 -0.113 0.000 0.987 143 D CA 1.316 55.267 54.000 -0.082 0.000 0.829 143 D CB -0.308 40.453 40.800 -0.065 0.000 0.961 143 D HN 0.162 nan 8.370 nan 0.000 0.460 144 A N 0.500 123.248 122.820 -0.120 0.000 1.898 144 A HA -0.119 4.208 4.320 0.012 0.000 0.216 144 A C 2.534 179.965 177.584 -0.255 0.000 1.181 144 A CA 1.140 53.086 52.037 -0.151 0.000 0.620 144 A CB -0.691 18.235 19.000 -0.123 0.000 0.819 144 A HN 0.140 nan 8.150 nan 0.000 0.442 145 V N 1.017 120.755 119.914 -0.294 0.000 2.261 145 V HA -0.262 3.865 4.120 0.012 0.000 0.246 145 V C 2.312 178.142 176.094 -0.440 0.000 1.047 145 V CA 2.175 64.163 62.300 -0.519 0.000 1.015 145 V CB -0.975 30.642 31.823 -0.343 0.000 0.642 145 V HN 0.548 nan 8.190 nan 0.000 0.446 146 N N 0.553 119.110 118.700 -0.238 0.000 2.166 146 N HA -0.128 4.619 4.740 0.012 0.000 0.186 146 N C 1.849 177.271 175.510 -0.147 0.000 1.019 146 N CA 1.689 54.645 53.050 -0.157 0.000 0.856 146 N CB -0.539 37.889 38.487 -0.098 0.000 0.993 146 N HN 0.504 nan 8.380 nan 0.000 0.426 147 A N 0.876 123.604 122.820 -0.154 0.000 1.898 147 A HA 0.059 4.386 4.320 0.012 0.000 0.216 147 A C 2.353 179.857 177.584 -0.132 0.000 1.181 147 A CA 1.835 53.799 52.037 -0.122 0.000 0.620 147 A CB -0.783 18.153 19.000 -0.107 0.000 0.819 147 A HN 0.310 nan 8.150 nan 0.000 0.442 148 A N -0.585 122.105 122.820 -0.217 0.000 1.933 148 A HA 0.030 4.357 4.320 0.012 0.000 0.218 148 A C 2.206 179.752 177.584 -0.064 0.000 1.175 148 A CA 1.719 53.655 52.037 -0.167 0.000 0.628 148 A CB -0.812 18.003 19.000 -0.310 0.000 0.814 148 A HN 0.368 nan 8.150 nan 0.000 0.444 149 V N -0.179 119.658 119.914 -0.129 0.000 2.358 149 V HA -0.217 3.910 4.120 0.012 0.000 0.246 149 V C 3.010 179.107 176.094 0.006 0.000 1.047 149 V CA 1.807 64.110 62.300 0.006 0.000 1.035 149 V CB -1.171 30.646 31.823 -0.011 0.000 0.658 149 V HN 0.592 nan 8.190 nan 0.000 0.452 150 A N -0.084 122.717 122.820 -0.031 0.000 2.070 150 A HA -0.017 4.310 4.320 0.012 0.000 0.220 150 A C 2.182 179.759 177.584 -0.012 0.000 1.159 150 A CA 1.705 53.730 52.037 -0.020 0.000 0.656 150 A CB -0.495 18.485 19.000 -0.033 0.000 0.800 150 A HN 0.591 nan 8.150 nan 0.000 0.453 151 A N -2.003 120.808 122.820 -0.015 0.000 2.251 151 A HA 0.432 4.759 4.320 0.012 0.000 0.209 151 A C 1.617 179.207 177.584 0.011 0.000 1.187 151 A CA 1.142 53.172 52.037 -0.010 0.000 0.823 151 A CB -0.669 18.315 19.000 -0.028 0.000 0.846 151 A HN 1.785 nan 8.150 nan 0.000 0.486 152 G N -1.400 107.420 108.800 0.033 0.000 2.168 152 G HA2 -0.148 3.820 3.960 0.012 0.000 0.197 152 G HA3 -0.148 3.820 3.960 0.012 0.000 0.197 152 G C -0.155 174.793 174.900 0.081 0.000 0.997 152 G CA 0.006 45.135 45.100 0.049 0.000 0.658 152 G HN 0.351 nan 8.290 nan 0.000 0.513 153 I N 2.142 122.788 120.570 0.127 0.000 2.339 153 I HA 0.396 4.573 4.170 0.012 0.000 0.290 153 I C 0.636 176.908 176.117 0.258 0.000 0.994 153 I CA -0.497 60.910 61.300 0.178 0.000 1.191 153 I CB 1.831 39.956 38.000 0.209 0.000 1.343 153 I HN -0.014 nan 8.210 nan 0.000 0.458 154 T N 6.452 121.106 114.554 0.166 0.000 2.817 154 T HA 0.250 4.608 4.350 0.012 0.000 0.295 154 T C -0.370 174.429 174.700 0.165 0.000 0.958 154 T CA 0.342 62.541 62.100 0.166 0.000 1.157 154 T CB -0.250 68.674 68.868 0.093 0.000 0.898 154 T HN 0.081 nan 8.240 nan 0.000 0.536 155 F N 2.808 122.783 119.950 0.041 0.000 2.420 155 F HA 0.533 5.067 4.527 0.011 0.000 0.342 155 F C 0.061 175.885 175.800 0.040 0.000 1.113 155 F CA -0.903 57.124 58.000 0.044 0.000 1.059 155 F CB 1.445 40.465 39.000 0.033 0.000 1.128 155 F HN 0.189 nan 8.300 nan 0.000 0.475 156 V N 4.689 124.670 119.914 0.113 0.000 2.531 156 V HA 0.719 4.846 4.120 0.012 0.000 0.301 156 V C -0.768 175.384 176.094 0.096 0.000 1.034 156 V CA -0.869 61.482 62.300 0.086 0.000 0.865 156 V CB 1.855 33.697 31.823 0.031 0.000 0.995 156 V HN 0.601 nan 8.190 nan 0.000 0.424 157 V N 1.857 121.831 119.914 0.100 0.000 3.007 157 V HA 1.013 5.140 4.120 0.012 0.000 0.311 157 V C 0.062 176.202 176.094 0.076 0.000 1.120 157 V CA -0.837 61.524 62.300 0.101 0.000 0.980 157 V CB 1.897 33.794 31.823 0.123 0.000 1.033 157 V HN 1.188 nan 8.190 nan 0.000 0.429 158 A N 2.563 125.429 122.820 0.077 0.000 2.425 158 A HA 0.752 5.080 4.320 0.012 0.000 0.249 158 A C 1.429 179.041 177.584 0.046 0.000 1.084 158 A CA 0.177 52.255 52.037 0.068 0.000 0.781 158 A CB 0.861 19.909 19.000 0.080 0.000 1.019 158 A HN 2.201 nan 8.150 nan 0.000 0.490 159 A N 1.969 124.811 122.820 0.035 0.000 2.014 159 A HA 0.457 4.784 4.320 0.012 0.000 0.218 159 A C 1.454 179.025 177.584 -0.022 0.000 1.163 159 A CA 1.559 53.604 52.037 0.014 0.000 0.652 159 A CB -0.852 18.143 19.000 -0.008 0.000 0.808 159 A HN 2.830 nan 8.150 nan 0.000 0.449 160 G N -1.560 107.227 108.800 -0.022 0.000 2.539 160 G HA2 -0.075 3.893 3.960 0.012 0.000 0.686 160 G HA3 -0.075 3.893 3.960 0.012 0.000 0.686 160 G C -0.530 174.356 174.900 -0.024 0.000 1.258 160 G CA -0.256 44.772 45.100 -0.120 0.000 0.846 160 G HN 0.376 nan 8.290 nan 0.000 0.647 161 N N 0.260 118.932 118.700 -0.046 0.000 2.453 161 N HA 0.235 4.982 4.740 0.012 0.000 0.270 161 N C 0.063 175.618 175.510 0.076 0.000 1.195 161 N CA -0.341 52.772 53.050 0.105 0.000 0.902 161 N CB 0.651 39.106 38.487 -0.053 0.000 1.186 161 N HN 0.470 nan 8.380 nan 0.000 0.510 162 D N 0.522 120.918 120.400 -0.008 0.000 2.369 162 D HA -0.031 4.617 4.640 0.012 0.000 0.211 162 D C 0.116 176.477 176.300 0.101 0.000 1.077 162 D CA 0.068 54.072 54.000 0.006 0.000 0.842 162 D CB 0.069 40.812 40.800 -0.096 0.000 0.947 162 D HN 0.359 nan 8.370 nan 0.000 0.509 163 N N 0.924 119.715 118.700 0.151 0.000 2.716 163 N HA -0.187 4.561 4.740 0.012 0.000 0.250 163 N C -0.974 174.686 175.510 0.250 0.000 1.033 163 N CA 0.189 53.376 53.050 0.228 0.000 0.727 163 N CB -0.383 38.225 38.487 0.202 0.000 0.950 163 N HN 0.001 nan 8.380 nan 0.000 0.541 164 S N -0.113 115.586 115.700 -0.001 0.000 2.685 164 S HA 0.276 4.754 4.470 0.012 0.000 0.282 164 S C -0.596 173.538 174.600 -0.776 0.000 1.159 164 S CA -0.784 57.300 58.200 -0.193 0.000 0.833 164 S CB 1.390 64.641 63.200 0.084 0.000 1.151 164 S HN 0.375 nan 8.310 nan 0.000 0.485 165 N N 1.477 119.821 118.700 -0.594 0.000 2.434 165 N HA 0.103 4.850 4.740 0.012 0.000 0.268 165 N C 0.916 176.340 175.510 -0.143 0.000 1.256 165 N CA 0.165 52.942 53.050 -0.455 0.000 0.914 165 N CB 1.026 39.412 38.487 -0.169 0.000 1.088 165 N HN 0.691 nan 8.380 nan 0.000 0.478 166 A N 3.513 126.270 122.820 -0.106 0.000 2.076 166 A HA -0.150 4.178 4.320 0.012 0.000 0.220 166 A C 2.217 179.868 177.584 0.111 0.000 1.160 166 A CA 0.971 53.067 52.037 0.099 0.000 0.653 166 A CB -0.579 18.436 19.000 0.026 0.000 0.801 166 A HN 0.846 nan 8.150 nan 0.000 0.455 167 c N -0.539 118.058 118.600 -0.006 0.000 2.449 167 c HA -0.022 4.555 4.570 0.012 0.000 0.283 167 c C 2.178 176.199 174.090 -0.114 0.000 1.453 167 c CA 1.073 57.381 56.329 -0.036 0.000 1.779 167 c CB -1.768 40.719 42.510 -0.039 0.000 1.779 167 c HN 0.719 nan 8.230 nan 0.000 0.546 168 N N -0.569 117.974 118.700 -0.262 0.000 2.461 168 N HA 0.045 4.792 4.740 0.012 0.000 0.188 168 N C -0.488 174.585 175.510 -0.728 0.000 1.134 168 N CA 0.397 53.113 53.050 -0.556 0.000 0.878 168 N CB 0.025 38.032 38.487 -0.800 0.000 0.972 168 N HN 0.579 nan 8.380 nan 0.000 0.456 169 Y N -1.541 118.742 120.300 -0.029 0.000 2.545 169 Y HA 0.528 5.082 4.550 0.007 0.000 0.348 169 Y C -0.110 175.781 175.900 -0.014 0.000 1.002 169 Y CA -1.145 56.944 58.100 -0.020 0.000 1.039 169 Y CB 1.835 40.285 38.460 -0.017 0.000 1.271 169 Y HN -0.311 nan 8.280 nan 0.000 0.467 170 S N 2.881 118.669 115.700 0.147 0.000 2.503 170 S HA 0.335 4.813 4.470 0.012 0.000 0.301 170 S C -2.252 172.397 174.600 0.081 0.000 1.087 170 S CA -1.331 56.917 58.200 0.080 0.000 1.042 170 S CB 1.773 64.994 63.200 0.036 0.000 1.043 170 S HN 0.507 nan 8.310 nan 0.000 0.489 171 P HA 0.166 nan 4.420 nan 0.000 0.253 171 P C 0.981 178.317 177.300 0.061 0.000 1.260 171 P CA 0.088 63.219 63.100 0.052 0.000 0.800 171 P CB -0.069 31.664 31.700 0.056 0.000 1.162 172 A N 2.623 125.491 122.820 0.081 0.000 1.927 172 A HA -0.245 4.083 4.320 0.012 0.000 0.220 172 A C 2.334 179.952 177.584 0.056 0.000 1.185 172 A CA 2.079 54.162 52.037 0.077 0.000 0.639 172 A CB -1.164 17.901 19.000 0.108 0.000 0.820 172 A HN 0.370 nan 8.150 nan 0.000 0.451 173 R N -0.558 119.971 120.500 0.049 0.000 2.275 173 R HA 0.410 4.757 4.340 0.012 0.000 0.199 173 R C 0.887 177.192 176.300 0.009 0.000 0.989 173 R CA 0.611 56.724 56.100 0.021 0.000 1.016 173 R CB -0.598 29.703 30.300 0.002 0.000 0.918 173 R HN 0.331 nan 8.270 nan 0.000 0.473 174 A N 1.358 124.183 122.820 0.009 0.000 2.566 174 A HA 0.331 4.659 4.320 0.012 0.000 0.245 174 A C 1.496 179.078 177.584 -0.004 0.000 1.056 174 A CA 0.511 52.543 52.037 -0.009 0.000 0.757 174 A CB 0.252 19.238 19.000 -0.023 0.000 0.979 174 A HN 0.521 nan 8.150 nan 0.000 0.508 175 A N 2.296 125.109 122.820 -0.011 0.000 1.917 175 A HA -0.171 4.156 4.320 0.012 0.000 0.219 175 A C 1.378 178.964 177.584 0.003 0.000 1.182 175 A CA 2.121 54.156 52.037 -0.004 0.000 0.633 175 A CB -0.290 18.704 19.000 -0.009 0.000 0.819 175 A HN 0.751 nan 8.150 nan 0.000 0.448 176 D N -0.740 119.657 120.400 -0.006 0.000 2.349 176 D HA 0.388 5.035 4.640 0.012 0.000 0.214 176 D C 0.554 176.873 176.300 0.032 0.000 1.063 176 D CA 0.638 54.642 54.000 0.007 0.000 0.847 176 D CB 0.033 40.827 40.800 -0.009 0.000 0.933 176 D HN 0.443 nan 8.370 nan 0.000 0.513 177 A N 0.667 123.507 122.820 0.034 0.000 2.407 177 A HA 0.355 4.682 4.320 0.012 0.000 0.248 177 A C 0.308 177.939 177.584 0.078 0.000 1.082 177 A CA -0.218 51.868 52.037 0.082 0.000 0.785 177 A CB 0.250 19.295 19.000 0.076 0.000 1.020 177 A HN 0.126 nan 8.150 nan 0.000 0.489 178 I N 2.152 122.781 120.570 0.098 0.000 2.322 178 I HA 0.171 4.349 4.170 0.012 0.000 0.292 178 I C 0.112 176.265 176.117 0.060 0.000 1.060 178 I CA 0.317 61.659 61.300 0.071 0.000 1.309 178 I CB 1.048 39.092 38.000 0.072 0.000 1.415 178 I HN 0.529 nan 8.210 nan 0.000 0.492 179 T N 6.201 120.777 114.554 0.036 0.000 2.767 179 T HA 0.448 4.806 4.350 0.012 0.000 0.284 179 T C -0.156 174.534 174.700 -0.017 0.000 0.973 179 T CA -0.443 61.670 62.100 0.020 0.000 0.996 179 T CB 1.462 70.340 68.868 0.016 0.000 0.927 179 T HN 0.166 nan 8.240 nan 0.000 0.456 180 V N 3.211 123.119 119.914 -0.011 0.000 2.378 180 V HA 0.657 4.784 4.120 0.012 0.000 0.288 180 V C 0.838 176.899 176.094 -0.055 0.000 1.016 180 V CA -0.863 61.419 62.300 -0.030 0.000 0.840 180 V CB 1.489 33.330 31.823 0.030 0.000 0.994 180 V HN 1.006 nan 8.190 nan 0.000 0.431 181 G N 2.487 111.156 108.800 -0.219 0.000 2.528 181 G HA2 0.491 4.458 3.960 0.012 0.000 0.289 181 G HA3 0.491 4.458 3.960 0.012 0.000 0.289 181 G C -0.283 174.714 174.900 0.161 0.000 1.192 181 G CA -0.301 44.688 45.100 -0.184 0.000 0.921 181 G HN 0.697 nan 8.290 nan 0.000 0.512 182 S N -1.067 114.828 115.700 0.324 0.000 2.509 182 S HA 0.741 5.219 4.470 0.012 0.000 0.297 182 S C 0.255 175.003 174.600 0.246 0.000 1.118 182 S CA -0.278 58.098 58.200 0.294 0.000 1.074 182 S CB 1.112 64.500 63.200 0.313 0.000 1.038 182 S HN 1.070 nan 8.310 nan 0.000 0.498 183 T N 0.688 115.362 114.554 0.200 0.000 2.926 183 T HA 0.751 5.108 4.350 0.012 0.000 0.289 183 T C 0.249 175.083 174.700 0.224 0.000 1.054 183 T CA -0.600 61.566 62.100 0.111 0.000 1.015 183 T CB 1.136 70.060 68.868 0.093 0.000 1.167 183 T HN 0.713 nan 8.240 nan 0.000 0.526 184 T N -1.732 112.870 114.554 0.082 0.000 2.923 184 T HA 0.416 4.773 4.350 0.012 0.000 0.281 184 T C 1.554 176.051 174.700 -0.339 0.000 0.995 184 T CA -0.077 61.998 62.100 -0.041 0.000 0.985 184 T CB 0.924 69.710 68.868 -0.136 0.000 1.114 184 T HN 0.919 nan 8.240 nan 0.000 0.548 185 S N 0.428 115.544 115.700 -0.974 0.000 2.547 185 S HA -0.107 4.371 4.470 0.012 0.000 0.235 185 S C 1.219 175.557 174.600 -0.437 0.000 0.980 185 S CA 0.669 58.163 58.200 -1.176 0.000 0.941 185 S CB -0.867 61.489 63.200 -1.406 0.000 0.763 185 S HN 0.894 nan 8.310 nan 0.000 0.532 186 N N 0.391 118.920 118.700 -0.285 0.000 2.235 186 N HA 0.109 4.857 4.740 0.012 0.000 0.209 186 N C -0.589 174.860 175.510 -0.101 0.000 1.122 186 N CA 0.323 53.280 53.050 -0.156 0.000 0.845 186 N CB -0.332 38.074 38.487 -0.135 0.000 1.004 186 N HN 0.079 nan 8.380 nan 0.000 0.499 187 D N -1.213 119.137 120.400 -0.084 0.000 3.099 187 D HA -0.144 4.503 4.640 0.012 0.000 0.213 187 D C -0.979 175.257 176.300 -0.106 0.000 1.121 187 D CA 0.674 54.642 54.000 -0.052 0.000 0.951 187 D CB -1.797 38.986 40.800 -0.029 0.000 1.102 187 D HN 0.336 nan 8.370 nan 0.000 0.423 188 S N -0.099 115.529 115.700 -0.120 0.000 2.580 188 S HA 0.202 4.679 4.470 0.012 0.000 0.274 188 S C 0.693 175.179 174.600 -0.189 0.000 1.329 188 S CA -0.648 57.463 58.200 -0.148 0.000 1.036 188 S CB 1.898 65.022 63.200 -0.127 0.000 0.919 188 S HN 0.253 nan 8.310 nan 0.000 0.515 189 R N 1.971 122.319 120.500 -0.253 0.000 2.504 189 R HA 0.006 4.353 4.340 0.012 0.000 0.291 189 R C -0.284 175.896 176.300 -0.199 0.000 0.974 189 R CA 0.124 56.075 56.100 -0.248 0.000 1.077 189 R CB 0.055 30.239 30.300 -0.194 0.000 0.926 189 R HN 0.608 nan 8.270 nan 0.000 0.407 190 S N 2.385 117.932 115.700 -0.254 0.000 2.558 190 S HA -0.081 4.396 4.470 0.012 0.000 0.288 190 S C 1.555 175.827 174.600 -0.546 0.000 1.318 190 S CA 0.077 57.972 58.200 -0.509 0.000 1.056 190 S CB 1.320 63.907 63.200 -1.023 0.000 0.853 190 S HN 0.827 nan 8.310 nan 0.000 0.505 191 S N 2.227 117.688 115.700 -0.397 0.000 2.419 191 S HA -0.189 4.289 4.470 0.012 0.000 0.235 191 S C 1.364 175.912 174.600 -0.087 0.000 1.019 191 S CA 1.425 59.529 58.200 -0.160 0.000 0.982 191 S CB -0.717 62.468 63.200 -0.024 0.000 0.789 191 S HN 0.828 nan 8.310 nan 0.000 0.490 192 F N 1.474 121.474 119.950 0.084 0.000 2.754 192 F HA 0.501 5.034 4.527 0.010 0.000 0.297 192 F C 0.948 176.809 175.800 0.102 0.000 1.122 192 F CA -0.637 57.411 58.000 0.079 0.000 1.400 192 F CB -0.943 38.089 39.000 0.054 0.000 1.117 192 F HN 0.108 nan 8.300 nan 0.000 0.587 193 S N 2.046 117.675 115.700 -0.117 0.000 2.516 193 S HA 0.108 4.586 4.470 0.012 0.000 0.282 193 S C 0.366 175.096 174.600 0.218 0.000 1.286 193 S CA -0.625 57.650 58.200 0.125 0.000 1.066 193 S CB -0.283 62.972 63.200 0.092 0.000 0.884 193 S HN 0.296 nan 8.310 nan 0.000 0.491 194 N N 2.685 121.473 118.700 0.146 0.000 2.340 194 N HA 0.321 5.069 4.740 0.012 0.000 0.236 194 N C -0.453 175.112 175.510 0.092 0.000 1.296 194 N CA 0.340 53.399 53.050 0.015 0.000 0.896 194 N CB 0.120 38.575 38.487 -0.055 0.000 1.127 194 N HN 0.737 nan 8.380 nan 0.000 0.442 195 Y N -3.611 116.740 120.300 0.084 0.000 2.744 195 Y HA 0.725 5.282 4.550 0.010 0.000 0.330 195 Y C 0.313 176.248 175.900 0.059 0.000 1.263 195 Y CA -0.802 57.344 58.100 0.076 0.000 1.065 195 Y CB 0.586 39.125 38.460 0.131 0.000 1.306 195 Y HN 0.800 nan 8.280 nan 0.000 0.459 196 G N -0.113 108.885 108.800 0.329 0.000 2.466 196 G HA2 0.057 4.025 3.960 0.012 0.000 0.316 196 G HA3 0.057 4.025 3.960 0.012 0.000 0.316 196 G C 0.495 175.458 174.900 0.105 0.000 1.270 196 G CA 0.318 45.556 45.100 0.229 0.000 0.982 196 G HN 1.707 nan 8.290 nan 0.000 0.506 197 T N -2.573 112.029 114.554 0.079 0.000 3.007 197 T HA -0.030 4.327 4.350 0.012 0.000 0.270 197 T C 2.164 176.882 174.700 0.030 0.000 1.107 197 T CA 2.445 64.576 62.100 0.052 0.000 1.118 197 T CB -0.490 68.405 68.868 0.045 0.000 0.889 197 T HN 0.947 nan 8.240 nan 0.000 0.506 198 c N 0.682 119.295 118.600 0.021 0.000 2.500 198 c HA 0.412 4.990 4.570 0.012 0.000 0.273 198 c C 0.949 175.040 174.090 0.002 0.000 1.428 198 c CA -0.873 55.464 56.329 0.012 0.000 1.766 198 c CB -1.609 40.908 42.510 0.011 0.000 1.817 198 c HN 0.453 nan 8.230 nan 0.000 0.543 199 L N 1.408 122.623 121.223 -0.014 0.000 2.461 199 L HA 0.114 4.462 4.340 0.012 0.000 0.272 199 L C 1.153 178.004 176.870 -0.032 0.000 1.197 199 L CA 1.166 55.971 54.840 -0.059 0.000 0.836 199 L CB 0.312 42.280 42.059 -0.152 0.000 1.105 199 L HN 0.219 nan 8.230 nan 0.000 0.477 200 D N 1.767 122.147 120.400 -0.033 0.000 2.422 200 D HA 0.292 4.940 4.640 0.012 0.000 0.218 200 D C 0.170 176.476 176.300 0.009 0.000 1.047 200 D CA 0.667 54.669 54.000 0.004 0.000 0.885 200 D CB 1.375 42.190 40.800 0.026 0.000 1.035 200 D HN 0.326 nan 8.370 nan 0.000 0.502 201 I N -0.768 119.780 120.570 -0.038 0.000 2.897 201 I HA 0.204 4.381 4.170 0.012 0.000 0.299 201 I C -1.862 174.214 176.117 -0.068 0.000 1.527 201 I CA -0.713 60.596 61.300 0.016 0.000 0.979 201 I CB 2.197 40.238 38.000 0.068 0.000 1.360 201 I HN -0.290 nan 8.210 nan 0.000 0.495 202 Y N 3.461 123.802 120.300 0.069 0.000 2.487 202 Y HA 0.852 5.416 4.550 0.024 0.000 0.337 202 Y C 0.139 176.066 175.900 0.045 0.000 1.076 202 Y CA -0.273 57.863 58.100 0.060 0.000 1.115 202 Y CB 2.134 40.629 38.460 0.058 0.000 1.235 202 Y HN 0.623 nan 8.280 nan 0.000 0.468 203 A N 3.064 126.011 122.820 0.212 0.000 2.606 203 A HA 0.671 4.999 4.320 0.012 0.000 0.293 203 A C -3.135 174.424 177.584 -0.042 0.000 1.082 203 A CA -2.100 49.961 52.037 0.040 0.000 0.685 203 A CB 1.358 20.357 19.000 -0.001 0.000 1.284 203 A HN 0.423 nan 8.150 nan 0.000 0.408 204 P HA 0.201 nan 4.420 nan 0.000 0.261 204 P C 0.760 177.906 177.300 -0.258 0.000 1.183 204 P CA 1.267 64.131 63.100 -0.393 0.000 0.761 204 P CB 0.743 31.715 31.700 -1.214 0.000 0.785 205 G N 1.452 110.330 108.800 0.130 0.000 3.040 205 G HA2 0.028 3.995 3.960 0.012 0.000 0.214 205 G HA3 0.028 3.995 3.960 0.012 0.000 0.214 205 G C 0.024 175.168 174.900 0.407 0.000 1.093 205 G CA 0.116 45.368 45.100 0.252 0.000 0.931 205 G HN 0.436 nan 8.290 nan 0.000 0.632 206 S N 1.325 117.327 115.700 0.504 0.000 2.513 206 S HA 0.479 4.956 4.470 0.012 0.000 0.276 206 S C 0.648 175.563 174.600 0.525 0.000 1.254 206 S CA -0.022 58.469 58.200 0.486 0.000 1.053 206 S CB 1.190 64.598 63.200 0.347 0.000 0.958 206 S HN 0.473 nan 8.310 nan 0.000 0.491 207 S N 1.910 117.819 115.700 0.348 0.000 3.572 207 S HA -0.123 4.355 4.470 0.012 0.000 0.394 207 S C -0.172 174.672 174.600 0.408 0.000 0.923 207 S CA 0.112 58.496 58.200 0.306 0.000 1.291 207 S CB -1.290 62.053 63.200 0.238 0.000 0.914 207 S HN 0.564 nan 8.310 nan 0.000 0.545 208 I N 2.153 122.880 120.570 0.262 0.000 2.331 208 I HA 0.280 4.458 4.170 0.012 0.000 0.292 208 I C 1.056 177.265 176.117 0.153 0.000 0.998 208 I CA 0.015 61.410 61.300 0.158 0.000 1.267 208 I CB 1.052 39.158 38.000 0.177 0.000 1.386 208 I HN 0.174 nan 8.210 nan 0.000 0.476 209 T N 5.161 119.725 114.554 0.018 0.000 2.845 209 T HA 0.540 4.897 4.350 0.012 0.000 0.288 209 T C 0.248 174.637 174.700 -0.519 0.000 0.980 209 T CA -0.302 61.708 62.100 -0.149 0.000 1.071 209 T CB 1.696 70.470 68.868 -0.156 0.000 0.941 209 T HN 0.701 nan 8.240 nan 0.000 0.487 210 S N 0.975 116.196 115.700 -0.798 0.000 2.724 210 S HA 0.581 5.059 4.470 0.012 0.000 0.278 210 S C -0.644 173.526 174.600 -0.718 0.000 1.190 210 S CA -0.784 56.806 58.200 -1.018 0.000 0.860 210 S CB 0.620 63.091 63.200 -1.215 0.000 1.206 210 S HN 0.839 nan 8.310 nan 0.000 0.507 211 S N 0.891 116.290 115.700 -0.502 0.000 2.589 211 S HA 0.397 4.874 4.470 0.012 0.000 0.265 211 S C 0.108 174.723 174.600 0.025 0.000 1.342 211 S CA -0.250 57.701 58.200 -0.414 0.000 1.005 211 S CB 0.662 63.296 63.200 -0.942 0.000 0.909 211 S HN 0.837 nan 8.310 nan 0.000 0.555 212 W N 0.758 121.988 121.300 -0.116 0.000 4.565 212 W HA 0.105 4.771 4.660 0.011 0.000 0.169 212 W C 0.578 177.173 176.519 0.127 0.000 3.393 212 W CA 0.474 57.845 57.345 0.042 0.000 1.387 212 W CB -0.604 28.892 29.460 0.059 0.000 1.999 212 W HN 1.036 nan 8.180 nan 0.000 0.487 213 S N 2.389 118.152 115.700 0.105 0.000 3.579 213 S HA -0.322 4.156 4.470 0.012 0.000 0.295 213 S C 0.550 175.131 174.600 -0.032 0.000 1.617 213 S CA 1.289 59.511 58.200 0.037 0.000 1.318 213 S CB -0.391 62.826 63.200 0.028 0.000 0.570 213 S HN 0.417 nan 8.310 nan 0.000 0.346 214 N N 1.028 119.646 118.700 -0.137 0.000 2.550 214 N HA 0.001 4.748 4.740 0.012 0.000 0.186 214 N C 1.413 176.478 175.510 -0.742 0.000 1.110 214 N CA 1.132 53.958 53.050 -0.374 0.000 0.912 214 N CB -0.383 37.982 38.487 -0.204 0.000 0.968 214 N HN 0.825 nan 8.380 nan 0.000 0.448 215 S N -1.780 113.706 115.700 -0.356 0.000 2.603 215 S HA 0.442 4.919 4.470 0.012 0.000 0.232 215 S C 0.629 175.277 174.600 0.079 0.000 1.016 215 S CA -0.630 57.458 58.200 -0.188 0.000 0.976 215 S CB 0.391 63.552 63.200 -0.065 0.000 0.921 215 S HN 0.187 nan 8.310 nan 0.000 0.516 216 A N 2.328 125.263 122.820 0.191 0.000 2.462 216 A HA 0.586 4.913 4.320 0.012 0.000 0.243 216 A C 0.673 178.468 177.584 0.351 0.000 1.076 216 A CA 0.182 52.391 52.037 0.285 0.000 0.773 216 A CB 0.043 19.237 19.000 0.324 0.000 1.010 216 A HN 0.683 nan 8.150 nan 0.000 0.493 217 T N -0.219 114.438 114.554 0.172 0.000 2.907 217 T HA 0.707 5.064 4.350 0.012 0.000 0.290 217 T C -0.553 174.110 174.700 -0.061 0.000 1.066 217 T CA -0.878 61.233 62.100 0.019 0.000 1.012 217 T CB 1.577 70.371 68.868 -0.123 0.000 1.184 217 T HN 0.795 nan 8.240 nan 0.000 0.522 218 N N -1.129 117.493 118.700 -0.130 0.000 2.598 218 N HA 0.455 5.202 4.740 0.012 0.000 0.263 218 N C -1.875 173.552 175.510 -0.138 0.000 1.254 218 N CA -0.638 52.212 53.050 -0.333 0.000 0.863 218 N CB 2.175 40.117 38.487 -0.908 0.000 1.586 218 N HN 0.717 nan 8.380 nan 0.000 0.491 219 T N 2.855 117.291 114.554 -0.197 0.000 2.815 219 T HA 0.558 4.915 4.350 0.012 0.000 0.289 219 T C -0.428 174.179 174.700 -0.156 0.000 1.000 219 T CA -0.394 61.662 62.100 -0.073 0.000 0.958 219 T CB 0.214 69.064 68.868 -0.030 0.000 0.944 219 T HN 0.443 nan 8.240 nan 0.000 0.442 220 I N -0.862 119.613 120.570 -0.158 0.000 3.191 220 I HA 0.863 5.041 4.170 0.012 0.000 0.313 220 I C -0.777 175.299 176.117 -0.069 0.000 1.193 220 I CA -1.111 60.066 61.300 -0.204 0.000 0.968 220 I CB 2.468 40.239 38.000 -0.383 0.000 1.262 220 I HN 0.334 nan 8.210 nan 0.000 0.456 221 S N 0.471 116.124 115.700 -0.077 0.000 2.542 221 S HA 0.988 5.465 4.470 0.012 0.000 0.293 221 S C -0.274 174.206 174.600 -0.201 0.000 1.089 221 S CA -0.421 57.772 58.200 -0.011 0.000 0.961 221 S CB 1.835 65.067 63.200 0.054 0.000 1.062 221 S HN 1.303 nan 8.310 nan 0.000 0.483 222 G N 0.346 109.097 108.800 -0.081 0.000 2.358 222 G HA2 0.300 4.267 3.960 0.012 0.000 0.301 222 G HA3 0.300 4.267 3.960 0.012 0.000 0.301 222 G C 0.366 175.390 174.900 0.207 0.000 1.539 222 G CA -0.044 44.939 45.100 -0.195 0.000 0.893 222 G HN 0.696 nan 8.290 nan 0.000 0.636 223 T N -1.606 113.114 114.554 0.276 0.000 2.897 223 T HA -0.087 4.270 4.350 0.012 0.000 0.271 223 T C 2.324 177.113 174.700 0.149 0.000 1.084 223 T CA 2.354 64.594 62.100 0.233 0.000 1.123 223 T CB -0.177 68.803 68.868 0.187 0.000 0.865 223 T HN 0.487 nan 8.240 nan 0.000 0.496 224 S N 1.215 116.988 115.700 0.122 0.000 2.419 224 S HA 0.022 4.499 4.470 0.012 0.000 0.233 224 S C 1.757 176.401 174.600 0.072 0.000 1.016 224 S CA 1.290 59.559 58.200 0.114 0.000 0.974 224 S CB -0.396 62.927 63.200 0.206 0.000 0.786 224 S HN 0.396 nan 8.310 nan 0.000 0.492 225 M N 0.587 120.252 119.600 0.108 0.000 2.435 225 M HA 0.272 4.759 4.480 0.012 0.000 0.265 225 M C 2.081 178.525 176.300 0.241 0.000 1.104 225 M CA 0.616 56.010 55.300 0.156 0.000 1.140 225 M CB -0.612 32.099 32.600 0.185 0.000 1.372 225 M HN 0.282 nan 8.290 nan 0.000 0.456 226 A N -1.134 121.809 122.820 0.205 0.000 1.874 226 A HA -0.087 4.241 4.320 0.012 0.000 0.214 226 A C 2.314 180.007 177.584 0.182 0.000 1.189 226 A CA 1.750 53.897 52.037 0.183 0.000 0.615 226 A CB -1.112 17.976 19.000 0.146 0.000 0.830 226 A HN 0.393 nan 8.150 nan 0.000 0.443 227 S N 0.213 115.989 115.700 0.128 0.000 2.380 227 S HA -0.146 4.332 4.470 0.012 0.000 0.229 227 S C -0.079 174.559 174.600 0.064 0.000 1.050 227 S CA 2.062 60.314 58.200 0.086 0.000 1.100 227 S CB -0.908 62.336 63.200 0.074 0.000 0.984 227 S HN 0.495 nan 8.310 nan 0.000 0.434 228 P HA -0.086 nan 4.420 nan 0.000 0.222 228 P C 0.558 177.810 177.300 -0.079 0.000 1.147 228 P CA 1.426 64.502 63.100 -0.040 0.000 0.790 228 P CB -0.326 31.320 31.700 -0.090 0.000 0.780 229 H N -0.334 118.695 119.070 -0.069 0.000 2.353 229 H HA -0.084 4.479 4.556 0.012 0.000 0.300 229 H C 2.053 177.332 175.328 -0.081 0.000 1.090 229 H CA 1.516 57.506 56.048 -0.097 0.000 1.327 229 H CB -1.033 28.663 29.762 -0.110 0.000 1.383 229 H HN -0.100 nan 8.280 nan 0.000 0.508 230 V N 0.543 120.501 119.914 0.074 0.000 2.358 230 V HA -0.234 3.893 4.120 0.012 0.000 0.246 230 V C 2.586 178.653 176.094 -0.045 0.000 1.047 230 V CA 1.525 63.829 62.300 0.007 0.000 1.035 230 V CB -1.039 30.801 31.823 0.029 0.000 0.658 230 V HN 0.578 nan 8.190 nan 0.000 0.452 231 A N 0.781 123.582 122.820 -0.032 0.000 1.908 231 A HA -0.136 4.191 4.320 0.012 0.000 0.218 231 A C 2.420 179.958 177.584 -0.075 0.000 1.181 231 A CA 2.086 54.092 52.037 -0.052 0.000 0.627 231 A CB -1.252 17.721 19.000 -0.044 0.000 0.818 231 A HN 0.534 nan 8.150 nan 0.000 0.445 232 G N -0.762 107.990 108.800 -0.080 0.000 2.418 232 G HA2 -0.090 3.877 3.960 0.012 0.000 0.217 232 G HA3 -0.090 3.877 3.960 0.012 0.000 0.217 232 G C 1.490 176.331 174.900 -0.099 0.000 1.158 232 G CA 1.230 46.281 45.100 -0.081 0.000 0.771 232 G HN 0.334 nan 8.290 nan 0.000 0.545 233 V N 1.518 121.342 119.914 -0.150 0.000 2.358 233 V HA -0.078 4.050 4.120 0.012 0.000 0.246 233 V C 3.320 179.091 176.094 -0.539 0.000 1.047 233 V CA 1.768 63.880 62.300 -0.313 0.000 1.035 233 V CB -0.820 30.806 31.823 -0.328 0.000 0.658 233 V HN 0.469 nan 8.190 nan 0.000 0.452 234 A N 0.393 122.990 122.820 -0.371 0.000 1.903 234 A HA -0.266 4.061 4.320 0.012 0.000 0.219 234 A C 2.440 179.954 177.584 -0.117 0.000 1.191 234 A CA 2.567 54.460 52.037 -0.240 0.000 0.638 234 A CB -0.909 18.035 19.000 -0.094 0.000 0.823 234 A HN 0.606 nan 8.150 nan 0.000 0.451 235 A N -0.427 122.341 122.820 -0.088 0.000 1.902 235 A HA -0.042 4.286 4.320 0.012 0.000 0.217 235 A C 2.178 179.760 177.584 -0.002 0.000 1.181 235 A CA 1.504 53.522 52.037 -0.031 0.000 0.623 235 A CB -0.609 18.373 19.000 -0.029 0.000 0.818 235 A HN 0.504 nan 8.150 nan 0.000 0.443 236 L N -1.777 119.439 121.223 -0.012 0.000 2.012 236 L HA -0.245 4.103 4.340 0.012 0.000 0.210 236 L C 2.645 179.578 176.870 0.106 0.000 1.073 236 L CA 1.749 56.635 54.840 0.077 0.000 0.748 236 L CB -0.850 41.277 42.059 0.113 0.000 0.891 236 L HN 0.539 nan 8.230 nan 0.000 0.431 237 Y N -0.398 119.860 120.300 -0.070 0.000 2.293 237 Y HA -0.199 4.357 4.550 0.010 0.000 0.291 237 Y C 2.525 178.349 175.900 -0.127 0.000 1.137 237 Y CA 0.246 58.277 58.100 -0.115 0.000 1.202 237 Y CB -0.008 38.426 38.460 -0.044 0.000 0.990 237 Y HN 0.178 nan 8.280 nan 0.000 0.537 238 L N -0.326 120.949 121.223 0.087 0.000 2.313 238 L HA -0.153 4.194 4.340 0.012 0.000 0.214 238 L C 2.029 178.898 176.870 -0.001 0.000 1.119 238 L CA 0.611 55.473 54.840 0.036 0.000 0.809 238 L CB -0.279 41.806 42.059 0.042 0.000 0.933 238 L HN 0.196 nan 8.230 nan 0.000 0.449 239 D N 0.720 121.113 120.400 -0.013 0.000 2.091 239 D HA -0.263 4.384 4.640 0.012 0.000 0.199 239 D C 1.893 178.131 176.300 -0.103 0.000 0.980 239 D CA 1.134 55.133 54.000 -0.000 0.000 0.831 239 D CB 0.095 40.944 40.800 0.082 0.000 0.987 239 D HN 0.260 nan 8.370 nan 0.000 0.460 240 E N -0.468 119.481 120.200 -0.419 0.000 2.501 240 E HA -0.119 4.239 4.350 0.012 0.000 0.203 240 E C -1.201 175.250 176.600 -0.249 0.000 1.072 240 E CA 0.544 56.519 56.400 -0.708 0.000 0.885 240 E CB 0.026 29.098 29.700 -1.047 0.000 0.813 240 E HN 0.378 nan 8.360 nan 0.000 0.556 241 P HA 0.166 nan 4.420 nan 0.000 0.491 241 P C -0.147 177.162 177.300 0.016 0.000 1.226 241 P CA -0.209 62.897 63.100 0.011 0.000 2.063 241 P CB 0.496 32.205 31.700 0.015 0.000 1.451 242 N N 0.287 118.993 118.700 0.010 0.000 2.336 242 N HA 0.148 4.895 4.740 0.012 0.000 0.189 242 N C 0.558 176.078 175.510 0.017 0.000 1.113 242 N CA 0.199 53.257 53.050 0.013 0.000 0.858 242 N CB 0.471 38.963 38.487 0.008 0.000 0.970 242 N HN 0.243 nan 8.380 nan 0.000 0.471 243 L N 1.693 122.929 121.223 0.021 0.000 2.410 243 L HA 0.072 4.419 4.340 0.012 0.000 0.273 243 L C 1.131 178.026 176.870 0.040 0.000 1.152 243 L CA -0.266 54.593 54.840 0.031 0.000 0.855 243 L CB 0.428 42.513 42.059 0.044 0.000 1.129 243 L HN 0.056 nan 8.230 nan 0.000 0.463 244 S N 2.839 118.563 115.700 0.039 0.000 2.614 244 S HA 0.286 4.763 4.470 0.012 0.000 0.265 244 S C -1.815 172.820 174.600 0.058 0.000 1.303 244 S CA -1.182 57.044 58.200 0.044 0.000 1.000 244 S CB 1.074 64.294 63.200 0.035 0.000 0.935 244 S HN 0.397 nan 8.310 nan 0.000 0.551 245 P HA -0.138 nan 4.420 nan 0.000 0.216 245 P C 1.619 178.963 177.300 0.072 0.000 1.157 245 P CA 2.215 65.362 63.100 0.079 0.000 0.880 245 P CB -0.308 31.444 31.700 0.087 0.000 0.791 246 A N -0.599 122.255 122.820 0.057 0.000 1.933 246 A HA -0.273 4.055 4.320 0.012 0.000 0.218 246 A C 2.228 179.845 177.584 0.055 0.000 1.175 246 A CA 1.724 53.792 52.037 0.051 0.000 0.628 246 A CB -1.277 17.745 19.000 0.037 0.000 0.814 246 A HN 0.234 nan 8.150 nan 0.000 0.444 247 Q N -0.610 119.222 119.800 0.053 0.000 2.123 247 Q HA -0.071 4.277 4.340 0.012 0.000 0.199 247 Q C 2.126 178.173 176.000 0.078 0.000 0.966 247 Q CA 1.385 57.219 55.803 0.052 0.000 0.845 247 Q CB -0.301 28.459 28.738 0.037 0.000 0.907 247 Q HN 0.494 nan 8.270 nan 0.000 0.439 248 V N 0.738 120.712 119.914 0.100 0.000 2.287 248 V HA -0.294 3.834 4.120 0.012 0.000 0.248 248 V C 2.183 178.375 176.094 0.163 0.000 1.053 248 V CA 2.260 64.655 62.300 0.158 0.000 1.027 248 V CB -0.955 30.950 31.823 0.136 0.000 0.646 248 V HN 0.441 nan 8.190 nan 0.000 0.447 249 T N 0.024 114.647 114.554 0.115 0.000 2.684 249 T HA -0.255 4.102 4.350 0.012 0.000 0.267 249 T C 1.906 176.670 174.700 0.107 0.000 1.036 249 T CA 1.905 64.067 62.100 0.104 0.000 1.148 249 T CB -0.548 68.368 68.868 0.079 0.000 0.863 249 T HN 0.570 nan 8.240 nan 0.000 0.436 250 N N 0.611 119.364 118.700 0.088 0.000 2.120 250 N HA -0.110 4.637 4.740 0.012 0.000 0.188 250 N C 1.970 177.532 175.510 0.087 0.000 1.024 250 N CA 0.990 54.085 53.050 0.074 0.000 0.852 250 N CB -0.170 38.348 38.487 0.051 0.000 1.003 250 N HN 0.184 nan 8.380 nan 0.000 0.424 251 L N 1.588 122.872 121.223 0.102 0.000 2.056 251 L HA -0.004 4.343 4.340 0.012 0.000 0.207 251 L C 2.323 179.326 176.870 0.221 0.000 1.078 251 L CA 1.051 55.937 54.840 0.077 0.000 0.749 251 L CB -0.675 41.371 42.059 -0.021 0.000 0.901 251 L HN 0.185 nan 8.230 nan 0.000 0.433 252 L N -0.759 120.682 121.223 0.362 0.000 2.043 252 L HA -0.296 4.052 4.340 0.012 0.000 0.212 252 L C 2.555 179.564 176.870 0.231 0.000 1.075 252 L CA 1.655 56.714 54.840 0.364 0.000 0.752 252 L CB -0.507 41.680 42.059 0.213 0.000 0.891 252 L HN 0.250 nan 8.230 nan 0.000 0.432 253 K N -0.802 119.694 120.400 0.160 0.000 2.062 253 K HA -0.119 4.208 4.320 0.012 0.000 0.205 253 K C 2.109 178.771 176.600 0.103 0.000 1.051 253 K CA 1.805 58.164 56.287 0.119 0.000 0.941 253 K CB -0.248 32.305 32.500 0.089 0.000 0.719 253 K HN 0.469 nan 8.250 nan 0.000 0.440 254 T N -1.086 113.523 114.554 0.091 0.000 2.985 254 T HA -0.026 4.332 4.350 0.012 0.000 0.266 254 T C 1.855 176.595 174.700 0.067 0.000 1.076 254 T CA 0.564 62.700 62.100 0.060 0.000 1.135 254 T CB -0.011 68.878 68.868 0.035 0.000 0.890 254 T HN 0.101 nan 8.240 nan 0.000 0.480 255 R N 1.105 121.677 120.500 0.119 0.000 2.246 255 R HA 0.465 4.813 4.340 0.012 0.000 0.199 255 R C 1.230 177.650 176.300 0.200 0.000 0.984 255 R CA 0.234 56.437 56.100 0.172 0.000 1.015 255 R CB -0.135 30.322 30.300 0.262 0.000 0.930 255 R HN 0.481 nan 8.270 nan 0.000 0.475 256 A N 1.205 124.136 122.820 0.185 0.000 2.483 256 A HA 0.105 4.432 4.320 0.012 0.000 0.238 256 A C 0.037 177.664 177.584 0.072 0.000 1.070 256 A CA 0.157 52.305 52.037 0.185 0.000 0.770 256 A CB 0.289 19.386 19.000 0.163 0.000 1.008 256 A HN 0.091 nan 8.150 nan 0.000 0.497 257 T N 2.155 116.757 114.554 0.080 0.000 2.779 257 T HA 0.457 4.814 4.350 0.012 0.000 0.296 257 T C 0.532 175.250 174.700 0.030 0.000 0.938 257 T CA 0.569 62.666 62.100 -0.005 0.000 1.119 257 T CB 0.594 69.479 68.868 0.029 0.000 0.891 257 T HN 0.978 nan 8.240 nan 0.000 0.526 258 A N 3.219 126.040 122.820 0.002 0.000 2.316 258 A HA 0.545 4.873 4.320 0.012 0.000 0.284 258 A C 0.568 178.160 177.584 0.014 0.000 1.115 258 A CA -0.688 51.360 52.037 0.019 0.000 0.812 258 A CB 0.046 19.051 19.000 0.008 0.000 1.064 258 A HN 0.859 nan 8.150 nan 0.000 0.489 259 D N 0.137 120.551 120.400 0.022 0.000 2.981 259 D HA -0.107 4.540 4.640 0.012 0.000 0.223 259 D C 0.635 176.933 176.300 -0.004 0.000 1.151 259 D CA 1.371 55.376 54.000 0.008 0.000 0.827 259 D CB -0.629 40.173 40.800 0.003 0.000 1.101 259 D HN 0.601 nan 8.370 nan 0.000 0.426 260 K N -0.587 119.811 120.400 -0.003 0.000 2.348 260 K HA 0.164 4.491 4.320 0.012 0.000 0.194 260 K C 0.750 177.321 176.600 -0.049 0.000 1.052 260 K CA 0.233 56.512 56.287 -0.013 0.000 1.004 260 K CB 0.888 33.395 32.500 0.012 0.000 0.873 260 K HN 0.119 nan 8.250 nan 0.000 0.523 261 V N 3.899 123.764 119.914 -0.082 0.000 2.455 261 V HA 0.068 4.196 4.120 0.012 0.000 0.273 261 V C 0.557 176.550 176.094 -0.168 0.000 1.045 261 V CA -0.442 61.745 62.300 -0.189 0.000 0.976 261 V CB 0.627 32.208 31.823 -0.405 0.000 0.993 261 V HN 0.294 nan 8.190 nan 0.000 0.475 262 T N 0.716 115.176 114.554 -0.157 0.000 2.913 262 T HA 0.386 4.743 4.350 0.012 0.000 0.287 262 T C 0.383 174.994 174.700 -0.148 0.000 1.008 262 T CA -0.156 61.870 62.100 -0.124 0.000 1.067 262 T CB 0.966 69.777 68.868 -0.095 0.000 0.996 262 T HN 0.789 nan 8.240 nan 0.000 0.513 263 D N 0.432 120.763 120.400 -0.116 0.000 2.751 263 D HA -0.226 4.422 4.640 0.012 0.000 0.233 263 D C 1.157 177.378 176.300 -0.132 0.000 1.149 263 D CA 0.941 54.870 54.000 -0.118 0.000 0.682 263 D CB -1.148 39.583 40.800 -0.114 0.000 1.068 263 D HN 0.890 nan 8.370 nan 0.000 0.429 264 A N 0.092 122.841 122.820 -0.119 0.000 2.067 264 A HA -0.012 4.315 4.320 0.012 0.000 0.219 264 A C 0.803 178.424 177.584 0.061 0.000 1.158 264 A CA 1.676 53.676 52.037 -0.061 0.000 0.661 264 A CB 0.119 19.100 19.000 -0.032 0.000 0.801 264 A HN 0.354 nan 8.150 nan 0.000 0.452 265 K N -1.657 118.711 120.400 -0.053 0.000 6.995 265 K HA -0.087 4.240 4.320 0.012 0.000 0.597 265 K C -0.363 176.232 176.600 -0.008 0.000 2.558 265 K CA 0.847 57.053 56.287 -0.135 0.000 2.005 265 K CB -1.958 30.275 32.500 -0.446 0.000 2.517 265 K HN 0.325 nan 8.250 nan 0.000 0.266 266 T N 1.275 115.817 114.554 -0.020 0.000 2.905 266 T HA 0.293 4.651 4.350 0.012 0.000 0.299 266 T C 1.569 176.325 174.700 0.093 0.000 1.024 266 T CA 1.938 64.059 62.100 0.036 0.000 1.151 266 T CB 0.286 69.170 68.868 0.027 0.000 0.987 266 T HN 0.931 nan 8.240 nan 0.000 0.535 267 G N 3.169 112.020 108.800 0.085 0.000 2.253 267 G HA2 -0.290 3.678 3.960 0.012 0.000 0.251 267 G HA3 -0.290 3.678 3.960 0.012 0.000 0.251 267 G C 0.437 175.402 174.900 0.110 0.000 0.998 267 G CA 0.081 45.238 45.100 0.094 0.000 0.621 267 G HN 0.810 nan 8.290 nan 0.000 0.524 268 S N 3.490 119.277 115.700 0.145 0.000 2.549 268 S HA 0.489 4.967 4.470 0.012 0.000 0.279 268 S C -1.707 172.983 174.600 0.150 0.000 1.321 268 S CA -0.330 57.970 58.200 0.168 0.000 1.054 268 S CB 1.444 64.820 63.200 0.293 0.000 0.899 268 S HN 0.471 nan 8.310 nan 0.000 0.497 269 P HA 0.094 nan 4.420 nan 0.000 0.271 269 P C -0.667 176.746 177.300 0.187 0.000 1.226 269 P CA -0.345 62.827 63.100 0.119 0.000 0.765 269 P CB 0.329 32.080 31.700 0.084 0.000 0.835 270 N N 3.964 122.752 118.700 0.146 0.000 3.124 270 N HA 0.069 4.817 4.740 0.012 0.000 0.284 270 N C -0.665 174.925 175.510 0.133 0.000 1.209 270 N CA 0.130 53.267 53.050 0.146 0.000 1.149 270 N CB -0.185 38.348 38.487 0.077 0.000 1.434 270 N HN 0.340 nan 8.380 nan 0.000 0.529 271 K N 1.782 122.296 120.400 0.190 0.000 2.507 271 K HA 0.314 4.642 4.320 0.012 0.000 0.252 271 K C -1.078 175.645 176.600 0.205 0.000 0.943 271 K CA -0.849 55.534 56.287 0.159 0.000 0.808 271 K CB 2.389 34.971 32.500 0.136 0.000 1.142 271 K HN 0.109 nan 8.250 nan 0.000 0.426 272 L N 4.277 125.602 121.223 0.170 0.000 2.307 272 L HA 0.359 4.706 4.340 0.012 0.000 0.284 272 L C -0.784 176.207 176.870 0.201 0.000 1.023 272 L CA -0.917 54.035 54.840 0.185 0.000 0.810 272 L CB 1.102 43.248 42.059 0.145 0.000 1.231 272 L HN 0.564 nan 8.230 nan 0.000 0.423 273 L N 5.030 126.365 121.223 0.187 0.000 2.615 273 L HA 0.097 4.444 4.340 0.012 0.000 0.284 273 L C -1.128 175.907 176.870 0.275 0.000 1.237 273 L CA 1.297 56.250 54.840 0.188 0.000 0.905 273 L CB -0.337 41.789 42.059 0.111 0.000 1.149 273 L HN 0.620 nan 8.230 nan 0.000 0.499 274 F N 3.689 123.720 119.950 0.136 0.000 2.539 274 F HA 0.378 4.911 4.527 0.010 0.000 0.318 274 F C 0.849 176.779 175.800 0.217 0.000 1.135 274 F CA 0.057 58.154 58.000 0.162 0.000 0.915 274 F CB 1.852 40.941 39.000 0.148 0.000 1.176 274 F HN 0.608 nan 8.300 nan 0.000 0.440 275 S N 4.784 120.253 115.700 -0.385 0.000 2.524 275 S HA 0.320 4.797 4.470 0.012 0.000 0.216 275 S C 0.274 174.849 174.600 -0.042 0.000 0.987 275 S CA -0.058 58.079 58.200 -0.105 0.000 0.909 275 S CB -0.261 62.944 63.200 0.008 0.000 0.781 275 S HN 0.480 nan 8.310 nan 0.000 0.521 276 L N 1.303 122.271 121.223 -0.426 0.000 2.352 276 L HA 0.775 5.122 4.340 0.012 0.000 0.269 276 L C 0.709 177.724 176.870 0.242 0.000 1.034 276 L CA -0.938 53.871 54.840 -0.051 0.000 0.806 276 L CB 1.146 43.139 42.059 -0.110 0.000 1.244 276 L HN 0.197 nan 8.230 nan 0.000 0.447 277 A N 0.000 122.946 122.820 0.211 0.000 2.254 277 A HA 0.000 4.327 4.320 0.012 0.000 0.244 277 A CA 0.000 52.111 52.037 0.123 0.000 0.836 277 A CB 0.000 19.062 19.000 0.103 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486