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 1i1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.786 3.960 -0.291 0.000 0.244 1 G C 0.000 174.814 174.900 -0.144 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 S N 0.264 115.799 115.700 -0.275 0.000 2.489 2 S HA 0.708 5.004 4.470 -0.291 0.000 0.291 2 S C -0.629 173.706 174.600 -0.442 0.000 1.151 2 S CA -0.609 57.456 58.200 -0.225 0.000 1.082 2 S CB 0.634 63.767 63.200 -0.113 0.000 1.019 2 S HN 0.488 nan 8.310 nan 0.000 0.492 3 H N 0.812 119.879 119.070 -0.005 0.000 2.731 3 H HA 0.671 5.050 4.556 -0.294 0.000 0.368 3 H C -0.275 175.052 175.328 -0.002 0.000 1.168 3 H CA -0.561 55.467 56.048 -0.032 0.000 1.181 3 H CB 2.015 31.682 29.762 -0.157 0.000 1.743 3 H HN 0.653 nan 8.280 nan 0.000 0.547 4 S N 1.912 117.725 115.700 0.189 0.000 2.546 4 S HA 0.533 4.828 4.470 -0.291 0.000 0.274 4 S C -0.861 173.880 174.600 0.235 0.000 1.121 4 S CA -0.957 57.356 58.200 0.189 0.000 0.887 4 S CB 2.340 65.652 63.200 0.186 0.000 1.094 4 S HN 0.573 nan 8.310 nan 0.000 0.474 5 M N 3.241 122.987 119.600 0.244 0.000 2.190 5 M HA 0.548 4.854 4.480 -0.291 0.000 0.312 5 M C -1.406 175.039 176.300 0.242 0.000 0.990 5 M CA -0.346 55.127 55.300 0.290 0.000 0.927 5 M CB 1.518 34.305 32.600 0.311 0.000 1.571 5 M HN 0.936 nan 8.290 nan 0.000 0.427 6 R N 3.532 124.123 120.500 0.152 0.000 2.725 6 R HA 0.528 4.694 4.340 -0.291 0.000 0.277 6 R C -1.994 174.039 176.300 -0.445 0.000 0.987 6 R CA -0.826 55.239 56.100 -0.058 0.000 0.901 6 R CB 1.965 32.199 30.300 -0.111 0.000 1.207 6 R HN 0.553 nan 8.270 nan 0.000 0.463 7 Y N 1.027 120.994 120.300 -0.555 0.000 2.377 7 Y HA 0.450 4.829 4.550 -0.284 0.000 0.339 7 Y C -0.608 174.582 175.900 -1.184 0.000 1.011 7 Y CA -0.657 56.968 58.100 -0.793 0.000 1.093 7 Y CB 1.528 39.478 38.460 -0.851 0.000 1.201 7 Y HN 0.405 nan 8.280 nan 0.000 0.455 8 F N 4.050 123.727 119.950 -0.455 0.000 2.427 8 F HA 0.537 5.011 4.527 -0.088 0.000 0.348 8 F C -1.108 174.358 175.800 -0.557 0.000 1.125 8 F CA -0.998 56.801 58.000 -0.335 0.000 0.989 8 F CB 0.775 39.686 39.000 -0.148 0.000 1.165 8 F HN 0.208 nan 8.300 nan 0.000 0.442 9 F N 0.802 120.777 119.950 0.042 0.000 2.495 9 F HA 0.684 5.047 4.527 -0.273 0.000 0.327 9 F C 0.028 175.716 175.800 -0.186 0.000 1.103 9 F CA -0.878 57.042 58.000 -0.133 0.000 0.949 9 F CB 2.352 41.314 39.000 -0.063 0.000 1.142 9 F HN 0.187 nan 8.300 nan 0.000 0.457 10 T N 1.414 115.889 114.554 -0.131 0.000 2.937 10 T HA 0.385 4.560 4.350 -0.291 0.000 0.297 10 T C -1.012 173.657 174.700 -0.053 0.000 0.991 10 T CA -0.697 61.355 62.100 -0.081 0.000 0.990 10 T CB 1.546 70.373 68.868 -0.068 0.000 0.991 10 T HN 0.510 nan 8.240 nan 0.000 0.440 11 S N 2.472 118.204 115.700 0.055 0.000 2.478 11 S HA 0.746 5.041 4.470 -0.291 0.000 0.312 11 S C -0.781 173.907 174.600 0.147 0.000 1.094 11 S CA -0.493 57.818 58.200 0.185 0.000 1.081 11 S CB 0.682 64.061 63.200 0.298 0.000 1.007 11 S HN 0.501 nan 8.310 nan 0.000 0.475 12 V N 4.722 124.716 119.914 0.133 0.000 2.525 12 V HA 0.471 4.417 4.120 -0.291 0.000 0.299 12 V C 0.084 176.243 176.094 0.109 0.000 1.034 12 V CA -0.860 61.501 62.300 0.102 0.000 0.863 12 V CB 1.834 33.688 31.823 0.051 0.000 0.999 12 V HN 0.958 nan 8.190 nan 0.000 0.423 13 S N 5.268 121.041 115.700 0.122 0.000 2.584 13 S HA 0.602 4.898 4.470 -0.291 0.000 0.273 13 S C -0.084 174.561 174.600 0.074 0.000 1.311 13 S CA -0.717 57.551 58.200 0.113 0.000 1.034 13 S CB 0.872 64.161 63.200 0.149 0.000 0.939 13 S HN 0.713 nan 8.310 nan 0.000 0.513 14 R N 1.558 122.097 120.500 0.064 0.000 2.585 14 R HA 0.316 4.482 4.340 -0.291 0.000 0.278 14 R C -2.881 173.443 176.300 0.041 0.000 1.663 14 R CA -1.811 54.314 56.100 0.042 0.000 1.592 14 R CB 0.834 31.155 30.300 0.035 0.000 1.200 14 R HN 0.535 nan 8.270 nan 0.000 0.611 15 P HA -0.134 nan 4.420 nan 0.000 0.253 15 P C 0.865 178.183 177.300 0.029 0.000 1.159 15 P CA 1.428 64.552 63.100 0.041 0.000 0.779 15 P CB 0.474 32.199 31.700 0.041 0.000 0.745 16 G N 4.073 112.890 108.800 0.029 0.000 2.184 16 G HA2 -0.327 3.459 3.960 -0.291 0.000 0.264 16 G HA3 -0.327 3.459 3.960 -0.291 0.000 0.264 16 G C 0.800 175.712 174.900 0.019 0.000 0.975 16 G CA 0.036 45.150 45.100 0.022 0.000 0.642 16 G HN 0.582 nan 8.290 nan 0.000 0.536 17 R N 0.028 120.541 120.500 0.022 0.000 2.546 17 R HA 0.502 4.668 4.340 -0.291 0.000 0.320 17 R C 1.198 177.512 176.300 0.023 0.000 1.021 17 R CA 0.483 56.595 56.100 0.018 0.000 1.088 17 R CB 0.631 30.940 30.300 0.015 0.000 1.278 17 R HN 1.400 nan 8.270 nan 0.000 0.557 18 G N 0.882 109.698 108.800 0.027 0.000 2.483 18 G HA2 -0.185 3.601 3.960 -0.291 0.000 0.521 18 G HA3 -0.185 3.601 3.960 -0.291 0.000 0.521 18 G C -0.929 173.996 174.900 0.041 0.000 1.278 18 G CA -1.031 44.087 45.100 0.031 0.000 0.965 18 G HN 0.048 nan 8.290 nan 0.000 0.504 19 E N 1.191 121.418 120.200 0.046 0.000 2.438 19 E HA 0.263 4.438 4.350 -0.291 0.000 0.261 19 E C -1.671 174.974 176.600 0.075 0.000 1.103 19 E CA -0.480 55.956 56.400 0.060 0.000 0.959 19 E CB 0.113 29.852 29.700 0.065 0.000 0.958 19 E HN 0.341 nan 8.360 nan 0.000 0.447 20 P HA 0.105 nan 4.420 nan 0.000 0.272 20 P C -0.209 177.175 177.300 0.140 0.000 1.230 20 P CA -0.210 62.961 63.100 0.118 0.000 0.788 20 P CB 0.490 32.276 31.700 0.143 0.000 0.949 21 R N 1.419 122.000 120.500 0.135 0.000 2.410 21 R HA 0.512 4.678 4.340 -0.291 0.000 0.288 21 R C -1.482 174.956 176.300 0.230 0.000 1.051 21 R CA -0.257 55.921 56.100 0.131 0.000 1.021 21 R CB -0.329 30.011 30.300 0.066 0.000 1.032 21 R HN 0.438 nan 8.270 nan 0.000 0.481 22 F N 6.471 126.469 119.950 0.079 0.000 2.612 22 F HA 0.500 4.861 4.527 -0.277 0.000 0.332 22 F C -1.461 174.413 175.800 0.123 0.000 1.167 22 F CA -0.989 57.095 58.000 0.140 0.000 0.970 22 F CB 1.020 40.171 39.000 0.252 0.000 1.234 22 F HN 0.303 nan 8.300 nan 0.000 0.453 23 I N 5.173 125.412 120.570 -0.551 0.000 2.474 23 I HA 0.742 4.738 4.170 -0.291 0.000 0.294 23 I C -0.443 175.297 176.117 -0.629 0.000 1.005 23 I CA -0.867 60.179 61.300 -0.424 0.000 1.113 23 I CB 1.339 39.205 38.000 -0.223 0.000 1.289 23 I HN 0.722 nan 8.210 nan 0.000 0.436 24 A N 6.010 128.621 122.820 -0.349 0.000 2.398 24 A HA 0.819 4.965 4.320 -0.291 0.000 0.301 24 A C -0.712 176.789 177.584 -0.137 0.000 1.041 24 A CA -0.523 51.353 52.037 -0.269 0.000 0.711 24 A CB 1.942 20.947 19.000 0.009 0.000 1.240 24 A HN 0.623 nan 8.150 nan 0.000 0.420 25 V N -0.677 119.151 119.914 -0.143 0.000 3.040 25 V HA 1.041 4.986 4.120 -0.291 0.000 0.312 25 V C -0.002 176.015 176.094 -0.128 0.000 1.115 25 V CA -0.231 62.003 62.300 -0.109 0.000 0.998 25 V CB 1.697 33.494 31.823 -0.043 0.000 1.042 25 V HN 1.721 nan 8.190 nan 0.000 0.433 26 G N 0.841 109.384 108.800 -0.428 0.000 2.719 26 G HA2 0.687 4.473 3.960 -0.291 0.000 0.298 26 G HA3 0.687 4.473 3.960 -0.291 0.000 0.298 26 G C -2.107 172.314 174.900 -0.798 0.000 1.433 26 G CA -0.519 44.107 45.100 -0.790 0.000 1.034 26 G HN 0.680 nan 8.290 nan 0.000 0.517 27 Y N 0.370 120.541 120.300 -0.215 0.000 2.524 27 Y HA 0.621 5.061 4.550 -0.182 0.000 0.344 27 Y C -0.027 176.144 175.900 0.451 0.000 1.012 27 Y CA -0.990 57.224 58.100 0.190 0.000 1.068 27 Y CB 2.940 41.552 38.460 0.254 0.000 1.249 27 Y HN 0.342 nan 8.280 nan 0.000 0.468 28 V N 3.508 123.831 119.914 0.683 0.000 2.357 28 V HA 0.311 4.257 4.120 -0.291 0.000 0.281 28 V C -0.635 175.731 176.094 0.454 0.000 1.015 28 V CA -0.782 61.817 62.300 0.498 0.000 0.827 28 V CB 0.320 32.382 31.823 0.397 0.000 1.018 28 V HN 0.962 nan 8.190 nan 0.000 0.432 29 D N 3.420 124.042 120.400 0.371 0.000 3.639 29 D HA -0.244 4.221 4.640 -0.291 0.000 0.162 29 D C 0.620 177.126 176.300 0.344 0.000 1.054 29 D CA 1.796 55.971 54.000 0.292 0.000 1.085 29 D CB -0.379 40.604 40.800 0.305 0.000 0.547 29 D HN 0.748 nan 8.370 nan 0.000 0.595 30 D N -0.219 120.382 120.400 0.334 0.000 2.319 30 D HA 0.177 4.642 4.640 -0.291 0.000 0.230 30 D C -0.279 176.467 176.300 0.744 0.000 1.094 30 D CA 0.634 54.913 54.000 0.466 0.000 0.856 30 D CB 0.177 41.157 40.800 0.300 0.000 0.915 30 D HN 0.042 nan 8.370 nan 0.000 0.517 31 T N 0.562 115.529 114.554 0.688 0.000 2.779 31 T HA 0.194 4.369 4.350 -0.291 0.000 0.280 31 T C -0.347 174.537 174.700 0.308 0.000 0.987 31 T CA -0.724 61.685 62.100 0.515 0.000 0.966 31 T CB 2.015 71.185 68.868 0.504 0.000 0.933 31 T HN -0.049 nan 8.240 nan 0.000 0.442 32 Q N 2.469 122.214 119.800 -0.091 0.000 2.288 32 Q HA 0.303 4.468 4.340 -0.291 0.000 0.258 32 Q C -0.110 175.749 176.000 -0.235 0.000 0.957 32 Q CA -0.377 55.067 55.803 -0.598 0.000 0.919 32 Q CB 0.387 28.662 28.738 -0.772 0.000 1.185 32 Q HN 0.847 nan 8.270 nan 0.000 0.408 33 F N 2.761 122.518 119.950 -0.322 0.000 2.694 33 F HA 0.295 4.651 4.527 -0.286 0.000 0.292 33 F C -0.077 175.566 175.800 -0.262 0.000 1.121 33 F CA -0.391 57.367 58.000 -0.403 0.000 1.352 33 F CB 0.369 38.991 39.000 -0.630 0.000 1.107 33 F HN 0.171 nan 8.300 nan 0.000 0.597 34 V N 0.024 119.608 119.914 -0.550 0.000 3.188 34 V HA 0.844 4.790 4.120 -0.291 0.000 0.305 34 V C -0.937 175.043 176.094 -0.189 0.000 1.232 34 V CA -1.261 60.926 62.300 -0.187 0.000 1.043 34 V CB 1.851 33.666 31.823 -0.013 0.000 1.068 34 V HN 0.561 nan 8.190 nan 0.000 0.439 35 R N 0.984 121.472 120.500 -0.019 0.000 2.764 35 R HA 0.875 5.040 4.340 -0.291 0.000 0.270 35 R C -2.118 174.271 176.300 0.149 0.000 1.014 35 R CA -0.643 55.453 56.100 -0.005 0.000 0.904 35 R CB 1.980 32.237 30.300 -0.071 0.000 1.236 35 R HN 0.976 nan 8.270 nan 0.000 0.466 36 F N 1.105 121.050 119.950 -0.009 0.000 2.574 36 F HA 0.495 4.845 4.527 -0.295 0.000 0.313 36 F C -1.802 174.008 175.800 0.016 0.000 1.130 36 F CA -0.724 57.309 58.000 0.054 0.000 0.936 36 F CB 2.455 41.552 39.000 0.162 0.000 1.219 36 F HN 0.703 nan 8.300 nan 0.000 0.445 37 D N 2.843 122.803 120.400 -0.734 0.000 2.686 37 D HA 0.157 4.623 4.640 -0.291 0.000 0.249 37 D C 0.554 176.419 176.300 -0.726 0.000 1.260 37 D CA 0.117 53.800 54.000 -0.528 0.000 0.910 37 D CB 2.162 42.788 40.800 -0.289 0.000 1.323 37 D HN 0.571 nan 8.370 nan 0.000 0.561 38 S N 2.490 117.937 115.700 -0.422 0.000 2.465 38 S HA -0.164 4.131 4.470 -0.291 0.000 0.241 38 S C 0.711 175.240 174.600 -0.119 0.000 1.000 38 S CA 0.968 59.065 58.200 -0.172 0.000 0.964 38 S CB 0.105 63.401 63.200 0.160 0.000 0.763 38 S HN 0.364 nan 8.310 nan 0.000 0.512 39 D N 1.348 121.667 120.400 -0.135 0.000 2.369 39 D HA 0.486 4.952 4.640 -0.291 0.000 0.211 39 D C 0.700 176.937 176.300 -0.105 0.000 1.077 39 D CA 0.363 54.312 54.000 -0.085 0.000 0.842 39 D CB 0.500 41.265 40.800 -0.059 0.000 0.947 39 D HN 0.577 nan 8.370 nan 0.000 0.509 40 A N 0.378 123.096 122.820 -0.170 0.000 2.313 40 A HA 0.589 4.734 4.320 -0.291 0.000 0.261 40 A C 1.506 179.040 177.584 -0.085 0.000 1.090 40 A CA 0.270 52.225 52.037 -0.136 0.000 0.807 40 A CB 0.670 19.567 19.000 -0.172 0.000 1.055 40 A HN 0.124 nan 8.150 nan 0.000 0.492 41 A N 0.543 123.329 122.820 -0.058 0.000 1.855 41 A HA 0.023 4.168 4.320 -0.291 0.000 0.213 41 A C 2.486 180.063 177.584 -0.012 0.000 1.195 41 A CA 2.079 54.098 52.037 -0.030 0.000 0.610 41 A CB -1.397 17.586 19.000 -0.029 0.000 0.837 41 A HN 1.711 nan 8.150 nan 0.000 0.444 42 S N -1.700 113.992 115.700 -0.015 0.000 2.369 42 S HA -0.303 3.993 4.470 -0.291 0.000 0.225 42 S C 1.029 175.664 174.600 0.058 0.000 1.043 42 S CA 1.778 59.984 58.200 0.011 0.000 1.074 42 S CB -0.419 62.781 63.200 0.001 0.000 0.962 42 S HN 0.623 nan 8.310 nan 0.000 0.433 43 Q N 0.003 119.855 119.800 0.085 0.000 2.498 43 Q HA -0.094 4.072 4.340 -0.291 0.000 0.270 43 Q C -0.470 175.749 176.000 0.366 0.000 0.936 43 Q CA 0.929 56.865 55.803 0.222 0.000 1.078 43 Q CB -1.526 27.312 28.738 0.166 0.000 1.322 43 Q HN 0.856 nan 8.270 nan 0.000 0.582 44 R N -0.856 119.841 120.500 0.329 0.000 2.869 44 R HA 0.663 4.828 4.340 -0.291 0.000 0.263 44 R C -0.077 176.461 176.300 0.396 0.000 1.066 44 R CA -1.297 54.984 56.100 0.302 0.000 0.960 44 R CB 0.583 30.979 30.300 0.160 0.000 1.221 44 R HN 0.033 nan 8.270 nan 0.000 0.474 45 M N 1.958 121.762 119.600 0.340 0.000 2.188 45 M HA 0.135 4.440 4.480 -0.291 0.000 0.354 45 M C -0.775 175.712 176.300 0.312 0.000 1.342 45 M CA 0.755 56.291 55.300 0.394 0.000 1.117 45 M CB 0.452 33.284 32.600 0.385 0.000 1.670 45 M HN 0.374 nan 8.290 nan 0.000 0.466 46 E N 6.554 126.860 120.200 0.177 0.000 2.202 46 E HA 0.512 4.688 4.350 -0.291 0.000 0.272 46 E C -2.481 174.122 176.600 0.006 0.000 0.951 46 E CA -2.070 54.290 56.400 -0.066 0.000 0.813 46 E CB 1.024 30.678 29.700 -0.077 0.000 1.151 46 E HN 0.467 nan 8.360 nan 0.000 0.398 47 P HA 0.165 nan 4.420 nan 0.000 0.279 47 P C -0.324 176.934 177.300 -0.071 0.000 1.239 47 P CA -0.357 62.759 63.100 0.028 0.000 0.789 47 P CB 1.088 32.728 31.700 -0.100 0.000 0.933 48 R N 1.000 121.444 120.500 -0.093 0.000 2.531 48 R HA 0.463 4.628 4.340 -0.291 0.000 0.316 48 R C 0.200 176.399 176.300 -0.168 0.000 0.955 48 R CA -0.257 55.760 56.100 -0.139 0.000 1.120 48 R CB 0.648 30.846 30.300 -0.170 0.000 1.361 48 R HN 0.535 nan 8.270 nan 0.000 0.534 49 A N 1.566 124.240 122.820 -0.244 0.000 2.393 49 A HA 0.606 4.751 4.320 -0.291 0.000 0.306 49 A C -2.103 175.268 177.584 -0.354 0.000 1.050 49 A CA -1.398 50.423 52.037 -0.360 0.000 0.724 49 A CB 1.899 20.464 19.000 -0.724 0.000 1.248 49 A HN -0.199 nan 8.150 nan 0.000 0.424 50 P HA -0.140 nan 4.420 nan 0.000 0.218 50 P C 1.229 178.514 177.300 -0.026 0.000 1.148 50 P CA 1.389 64.449 63.100 -0.066 0.000 0.822 50 P CB -0.142 31.572 31.700 0.024 0.000 0.784 51 W N -1.024 120.289 121.300 0.021 0.000 3.077 51 W HA 0.204 4.684 4.660 -0.301 0.000 0.245 51 W C 0.876 177.402 176.519 0.012 0.000 1.316 51 W CA -0.235 57.116 57.345 0.011 0.000 1.537 51 W CB -1.018 28.434 29.460 -0.014 0.000 1.131 51 W HN -0.091 nan 8.180 nan 0.000 0.695 52 I N 1.160 121.529 120.570 -0.334 0.000 4.035 52 I HA 0.049 4.045 4.170 -0.291 0.000 0.321 52 I C 2.127 178.351 176.117 0.178 0.000 1.289 52 I CA 0.621 61.810 61.300 -0.186 0.000 1.236 52 I CB -0.055 37.665 38.000 -0.466 0.000 1.076 52 I HN -0.184 nan 8.210 nan 0.000 0.418 53 E N 0.599 120.877 120.200 0.131 0.000 2.267 53 E HA -0.310 3.865 4.350 -0.291 0.000 0.197 53 E C 1.808 178.528 176.600 0.200 0.000 0.998 53 E CA 1.441 57.936 56.400 0.159 0.000 0.830 53 E CB -0.173 29.544 29.700 0.028 0.000 0.751 53 E HN 0.721 nan 8.360 nan 0.000 0.491 54 Q N 1.068 120.970 119.800 0.170 0.000 2.224 54 Q HA -0.057 4.109 4.340 -0.291 0.000 0.203 54 Q C 0.376 176.484 176.000 0.179 0.000 0.970 54 Q CA 0.590 56.484 55.803 0.153 0.000 0.865 54 Q CB -0.106 28.710 28.738 0.131 0.000 0.922 54 Q HN 0.063 nan 8.270 nan 0.000 0.445 55 E N 1.836 122.146 120.200 0.184 0.000 2.481 55 E HA 0.058 4.234 4.350 -0.291 0.000 0.263 55 E C 0.311 177.089 176.600 0.296 0.000 0.992 55 E CA 0.802 57.243 56.400 0.070 0.000 0.938 55 E CB 0.416 29.829 29.700 -0.478 0.000 0.933 55 E HN 0.401 nan 8.360 nan 0.000 0.453 56 G N 2.764 111.692 108.800 0.214 0.000 2.651 56 G HA2 0.140 3.926 3.960 -0.291 0.000 0.260 56 G HA3 0.140 3.926 3.960 -0.291 0.000 0.260 56 G C -1.468 173.663 174.900 0.386 0.000 1.216 56 G CA -0.916 44.342 45.100 0.263 0.000 0.913 56 G HN 0.305 nan 8.290 nan 0.000 0.535 57 P HA -0.112 nan 4.420 nan 0.000 0.218 57 P C 1.344 178.811 177.300 0.279 0.000 1.148 57 P CA 1.162 64.457 63.100 0.324 0.000 0.822 57 P CB 0.320 32.139 31.700 0.199 0.000 0.784 58 E N -0.722 119.606 120.200 0.213 0.000 2.072 58 E HA -0.218 3.958 4.350 -0.291 0.000 0.191 58 E C 2.094 178.780 176.600 0.143 0.000 0.985 58 E CA 0.987 57.483 56.400 0.160 0.000 0.801 58 E CB -1.178 28.608 29.700 0.142 0.000 0.750 58 E HN 0.206 nan 8.360 nan 0.000 0.452 59 Y N -0.669 119.638 120.300 0.011 0.000 2.097 59 Y HA -0.246 4.127 4.550 -0.294 0.000 0.282 59 Y C 1.746 177.506 175.900 -0.233 0.000 1.152 59 Y CA 2.353 60.360 58.100 -0.154 0.000 1.136 59 Y CB -0.589 37.700 38.460 -0.284 0.000 0.975 59 Y HN 0.130 nan 8.280 nan 0.000 0.498 60 W N 0.728 122.147 121.300 0.199 0.000 2.363 60 W HA -0.171 4.311 4.660 -0.297 0.000 0.296 60 W C 2.172 178.682 176.519 -0.016 0.000 1.212 60 W CA 1.122 58.520 57.345 0.088 0.000 1.260 60 W CB -0.401 29.149 29.460 0.150 0.000 1.131 60 W HN 0.097 nan 8.180 nan 0.000 0.530 61 D N -0.598 119.920 120.400 0.197 0.000 2.078 61 D HA -0.125 4.341 4.640 -0.291 0.000 0.193 61 D C 2.458 178.756 176.300 -0.004 0.000 0.990 61 D CA 1.943 56.004 54.000 0.100 0.000 0.827 61 D CB -1.117 39.744 40.800 0.101 0.000 0.975 61 D HN 0.140 nan 8.370 nan 0.000 0.451 62 G N 0.600 109.359 108.800 -0.068 0.000 2.432 62 G HA2 -0.217 3.569 3.960 -0.291 0.000 0.219 62 G HA3 -0.217 3.569 3.960 -0.291 0.000 0.219 62 G C 1.443 176.209 174.900 -0.223 0.000 1.135 62 G CA 0.508 45.528 45.100 -0.134 0.000 0.767 62 G HN 0.181 nan 8.290 nan 0.000 0.550 63 E N 0.286 120.288 120.200 -0.330 0.000 2.216 63 E HA -0.033 4.143 4.350 -0.291 0.000 0.192 63 E C 2.603 179.083 176.600 -0.200 0.000 0.988 63 E CA 0.854 57.040 56.400 -0.357 0.000 0.834 63 E CB -0.346 29.017 29.700 -0.561 0.000 0.772 63 E HN 0.311 nan 8.360 nan 0.000 0.479 64 T N 0.940 115.436 114.554 -0.096 0.000 2.942 64 T HA -0.050 4.126 4.350 -0.291 0.000 0.265 64 T C 1.969 176.576 174.700 -0.154 0.000 1.062 64 T CA 0.824 62.879 62.100 -0.075 0.000 1.139 64 T CB 0.084 68.981 68.868 0.048 0.000 0.883 64 T HN 0.034 nan 8.240 nan 0.000 0.468 65 R N 1.219 121.645 120.500 -0.123 0.000 2.070 65 R HA 0.013 4.178 4.340 -0.291 0.000 0.232 65 R C 2.434 178.640 176.300 -0.156 0.000 1.138 65 R CA 1.454 57.483 56.100 -0.117 0.000 0.936 65 R CB -0.031 30.218 30.300 -0.085 0.000 0.839 65 R HN 0.229 nan 8.270 nan 0.000 0.429 66 K N -0.426 119.865 120.400 -0.181 0.000 2.032 66 K HA -0.138 4.007 4.320 -0.291 0.000 0.209 66 K C 2.010 178.423 176.600 -0.311 0.000 1.048 66 K CA 1.526 57.693 56.287 -0.201 0.000 0.927 66 K CB -0.390 31.971 32.500 -0.232 0.000 0.712 66 K HN 0.079 nan 8.250 nan 0.000 0.441 67 V N 2.743 122.427 119.914 -0.383 0.000 2.407 67 V HA -0.272 3.674 4.120 -0.291 0.000 0.248 67 V C 2.061 177.871 176.094 -0.475 0.000 1.055 67 V CA 2.005 64.053 62.300 -0.419 0.000 1.049 67 V CB -0.286 31.304 31.823 -0.388 0.000 0.662 67 V HN 0.399 nan 8.190 nan 0.000 0.455 68 K N -0.082 120.011 120.400 -0.511 0.000 2.365 68 K HA 0.204 4.349 4.320 -0.291 0.000 0.197 68 K C 2.038 178.489 176.600 -0.249 0.000 1.042 68 K CA 1.017 57.049 56.287 -0.425 0.000 0.987 68 K CB -0.311 32.002 32.500 -0.311 0.000 0.779 68 K HN 0.390 nan 8.250 nan 0.000 0.484 69 A N 2.265 124.982 122.820 -0.173 0.000 1.845 69 A HA -0.198 3.947 4.320 -0.291 0.000 0.215 69 A C 1.718 179.252 177.584 -0.083 0.000 1.195 69 A CA 1.727 53.707 52.037 -0.095 0.000 0.616 69 A CB -0.948 18.028 19.000 -0.040 0.000 0.832 69 A HN 0.358 nan 8.150 nan 0.000 0.443 70 H N -0.200 118.720 119.070 -0.249 0.000 2.289 70 H HA -0.140 4.240 4.556 -0.293 0.000 0.294 70 H C 2.643 177.746 175.328 -0.375 0.000 1.095 70 H CA 1.661 57.562 56.048 -0.245 0.000 1.256 70 H CB -0.766 28.899 29.762 -0.162 0.000 1.359 70 H HN 0.505 nan 8.280 nan 0.000 0.487 71 S N -0.345 114.920 115.700 -0.726 0.000 2.368 71 S HA -0.279 4.017 4.470 -0.291 0.000 0.226 71 S C 2.160 176.545 174.600 -0.359 0.000 1.044 71 S CA 1.747 59.280 58.200 -1.112 0.000 1.062 71 S CB -0.094 62.642 63.200 -0.773 0.000 0.931 71 S HN 0.353 nan 8.310 nan 0.000 0.440 72 Q N 0.492 120.160 119.800 -0.219 0.000 2.061 72 Q HA -0.064 4.101 4.340 -0.291 0.000 0.204 72 Q C 2.504 178.439 176.000 -0.108 0.000 0.984 72 Q CA 2.092 57.826 55.803 -0.116 0.000 0.846 72 Q CB -1.625 27.056 28.738 -0.094 0.000 0.902 72 Q HN 0.652 nan 8.270 nan 0.000 0.421 73 T N 0.235 114.697 114.554 -0.153 0.000 2.699 73 T HA -0.191 3.984 4.350 -0.291 0.000 0.268 73 T C 1.520 176.097 174.700 -0.205 0.000 1.036 73 T CA 1.935 63.917 62.100 -0.196 0.000 1.147 73 T CB -0.387 68.310 68.868 -0.284 0.000 0.862 73 T HN 0.473 nan 8.240 nan 0.000 0.446 74 H N -0.057 118.985 119.070 -0.046 0.000 2.491 74 H HA 0.140 4.524 4.556 -0.285 0.000 0.290 74 H C 2.439 177.800 175.328 0.054 0.000 1.050 74 H CA 0.822 56.906 56.048 0.060 0.000 1.309 74 H CB 0.057 29.921 29.762 0.171 0.000 1.392 74 H HN 0.117 nan 8.280 nan 0.000 0.554 75 R N 0.685 121.236 120.500 0.085 0.000 2.119 75 R HA -0.058 4.108 4.340 -0.291 0.000 0.222 75 R C 1.454 177.768 176.300 0.023 0.000 1.088 75 R CA 0.885 57.025 56.100 0.068 0.000 0.984 75 R CB 0.081 30.406 30.300 0.042 0.000 0.884 75 R HN 0.220 nan 8.270 nan 0.000 0.447 76 V N 1.357 121.261 119.914 -0.018 0.000 2.407 76 V HA -0.155 3.790 4.120 -0.291 0.000 0.245 76 V C 1.653 177.700 176.094 -0.077 0.000 1.041 76 V CA 1.697 63.965 62.300 -0.053 0.000 1.040 76 V CB -0.416 31.364 31.823 -0.071 0.000 0.671 76 V HN 0.235 nan 8.190 nan 0.000 0.455 77 D N 0.547 120.912 120.400 -0.059 0.000 2.123 77 D HA -0.159 4.306 4.640 -0.291 0.000 0.196 77 D C 2.158 178.405 176.300 -0.089 0.000 0.992 77 D CA 1.263 55.221 54.000 -0.071 0.000 0.833 77 D CB -0.304 40.530 40.800 0.055 0.000 0.954 77 D HN 0.321 nan 8.370 nan 0.000 0.455 78 L N 0.391 121.623 121.223 0.015 0.000 2.043 78 L HA -0.147 4.018 4.340 -0.291 0.000 0.212 78 L C 2.526 179.365 176.870 -0.053 0.000 1.075 78 L CA 1.557 56.420 54.840 0.038 0.000 0.752 78 L CB -0.637 41.499 42.059 0.128 0.000 0.891 78 L HN 0.116 nan 8.230 nan 0.000 0.432 79 G N -1.417 107.338 108.800 -0.076 0.000 2.421 79 G HA2 -0.178 3.608 3.960 -0.291 0.000 0.217 79 G HA3 -0.178 3.608 3.960 -0.291 0.000 0.217 79 G C 1.560 176.332 174.900 -0.212 0.000 1.143 79 G CA 1.077 46.113 45.100 -0.106 0.000 0.784 79 G HN 0.295 nan 8.290 nan 0.000 0.541 80 T N 1.479 115.835 114.554 -0.329 0.000 2.770 80 T HA -0.025 4.150 4.350 -0.291 0.000 0.263 80 T C 2.277 176.475 174.700 -0.837 0.000 1.039 80 T CA 0.572 62.314 62.100 -0.597 0.000 1.142 80 T CB -0.180 68.303 68.868 -0.640 0.000 0.868 80 T HN 0.008 nan 8.240 nan 0.000 0.435 81 L N 1.244 122.050 121.223 -0.694 0.000 2.079 81 L HA 0.017 4.183 4.340 -0.291 0.000 0.210 81 L C 2.507 179.242 176.870 -0.224 0.000 1.081 81 L CA 1.479 55.967 54.840 -0.586 0.000 0.752 81 L CB -1.030 40.386 42.059 -1.070 0.000 0.896 81 L HN 0.179 nan 8.230 nan 0.000 0.433 82 R N -0.779 119.603 120.500 -0.197 0.000 2.073 82 R HA -0.151 4.014 4.340 -0.291 0.000 0.234 82 R C 2.218 178.500 176.300 -0.030 0.000 1.134 82 R CA 1.504 57.563 56.100 -0.069 0.000 0.952 82 R CB -0.558 29.701 30.300 -0.068 0.000 0.850 82 R HN 0.452 nan 8.270 nan 0.000 0.433 83 G N -0.509 108.225 108.800 -0.110 0.000 2.404 83 G HA2 -0.251 3.535 3.960 -0.291 0.000 0.215 83 G HA3 -0.251 3.535 3.960 -0.291 0.000 0.215 83 G C 0.986 175.894 174.900 0.014 0.000 1.174 83 G CA 0.513 45.577 45.100 -0.060 0.000 0.780 83 G HN 0.266 nan 8.290 nan 0.000 0.537 84 Y N 0.084 120.277 120.300 -0.178 0.000 2.128 84 Y HA -0.084 4.291 4.550 -0.292 0.000 0.284 84 Y C 2.295 177.989 175.900 -0.343 0.000 1.154 84 Y CA 0.332 58.243 58.100 -0.315 0.000 1.149 84 Y CB -0.923 37.233 38.460 -0.508 0.000 0.976 84 Y HN 0.306 nan 8.280 nan 0.000 0.505 85 Y N -0.439 119.955 120.300 0.157 0.000 2.466 85 Y HA 0.113 4.489 4.550 -0.290 0.000 0.272 85 Y C 0.860 176.811 175.900 0.085 0.000 1.169 85 Y CA -0.157 58.021 58.100 0.130 0.000 1.285 85 Y CB -0.436 38.134 38.460 0.183 0.000 1.078 85 Y HN 0.063 nan 8.280 nan 0.000 0.523 86 N N 1.617 120.408 118.700 0.151 0.000 2.727 86 N HA -0.231 4.335 4.740 -0.291 0.000 0.251 86 N C -0.746 174.834 175.510 0.117 0.000 1.040 86 N CA 0.536 53.649 53.050 0.105 0.000 0.712 86 N CB -1.016 37.528 38.487 0.095 0.000 0.912 86 N HN 0.492 nan 8.380 nan 0.000 0.545 87 Q N -0.298 119.570 119.800 0.112 0.000 2.214 87 Q HA 0.443 4.608 4.340 -0.291 0.000 0.251 87 Q C 0.384 176.445 176.000 0.101 0.000 0.936 87 Q CA -0.511 55.360 55.803 0.113 0.000 0.894 87 Q CB 1.267 30.035 28.738 0.049 0.000 1.252 87 Q HN 0.403 nan 8.270 nan 0.000 0.448 88 S N 0.561 116.337 115.700 0.126 0.000 2.580 88 S HA -0.083 4.213 4.470 -0.291 0.000 0.266 88 S C 0.621 175.290 174.600 0.116 0.000 1.354 88 S CA 0.068 58.330 58.200 0.103 0.000 1.008 88 S CB 0.751 64.008 63.200 0.095 0.000 0.898 88 S HN 0.781 nan 8.310 nan 0.000 0.555 89 E N 1.299 121.550 120.200 0.084 0.000 2.463 89 E HA 0.247 4.423 4.350 -0.291 0.000 0.193 89 E C 1.456 178.108 176.600 0.086 0.000 1.041 89 E CA 0.361 56.812 56.400 0.085 0.000 0.879 89 E CB -0.266 29.467 29.700 0.055 0.000 0.997 89 E HN 0.755 nan 8.360 nan 0.000 0.478 90 A N 0.274 123.143 122.820 0.081 0.000 2.021 90 A HA 0.203 4.349 4.320 -0.291 0.000 0.216 90 A C 1.293 178.909 177.584 0.052 0.000 1.163 90 A CA 0.744 52.815 52.037 0.057 0.000 0.676 90 A CB 0.084 19.109 19.000 0.042 0.000 0.818 90 A HN 0.224 nan 8.150 nan 0.000 0.453 91 G N -0.368 108.476 108.800 0.074 0.000 2.371 91 G HA2 0.431 4.217 3.960 -0.291 0.000 0.326 91 G HA3 0.431 4.217 3.960 -0.291 0.000 0.326 91 G C -0.141 174.731 174.900 -0.047 0.000 1.127 91 G CA 0.167 45.261 45.100 -0.011 0.000 0.885 91 G HN 0.204 nan 8.290 nan 0.000 0.477 92 S N 0.826 116.454 115.700 -0.121 0.000 2.549 92 S HA 0.304 4.599 4.470 -0.291 0.000 0.283 92 S C -0.193 174.218 174.600 -0.314 0.000 1.320 92 S CA -0.119 58.023 58.200 -0.096 0.000 1.058 92 S CB 0.091 63.250 63.200 -0.068 0.000 0.882 92 S HN 0.612 nan 8.310 nan 0.000 0.498 93 H N 0.992 120.079 119.070 0.027 0.000 2.797 93 H HA 0.521 4.902 4.556 -0.292 0.000 0.372 93 H C -0.490 174.853 175.328 0.026 0.000 1.168 93 H CA -0.542 55.499 56.048 -0.013 0.000 1.163 93 H CB 2.028 31.832 29.762 0.069 0.000 1.778 93 H HN 0.523 nan 8.280 nan 0.000 0.551 94 T N 1.839 116.441 114.554 0.080 0.000 2.824 94 T HA 0.458 4.633 4.350 -0.291 0.000 0.282 94 T C -0.697 174.106 174.700 0.171 0.000 0.993 94 T CA -0.656 61.499 62.100 0.091 0.000 0.967 94 T CB 1.106 69.980 68.868 0.010 0.000 0.960 94 T HN 0.170 nan 8.240 nan 0.000 0.441 95 V N 3.555 123.582 119.914 0.190 0.000 2.667 95 V HA 0.574 4.519 4.120 -0.291 0.000 0.308 95 V C -0.422 175.671 176.094 -0.001 0.000 1.048 95 V CA -0.693 61.696 62.300 0.147 0.000 0.928 95 V CB 1.970 33.913 31.823 0.201 0.000 1.004 95 V HN 0.830 nan 8.190 nan 0.000 0.444 96 Q N 2.920 122.651 119.800 -0.115 0.000 2.315 96 Q HA 0.611 4.777 4.340 -0.291 0.000 0.273 96 Q C -1.000 174.924 176.000 -0.127 0.000 1.053 96 Q CA -0.659 55.107 55.803 -0.062 0.000 0.817 96 Q CB 3.154 31.908 28.738 0.027 0.000 1.326 96 Q HN 0.700 nan 8.270 nan 0.000 0.423 97 R N 2.810 123.334 120.500 0.040 0.000 2.673 97 R HA 0.685 4.851 4.340 -0.291 0.000 0.281 97 R C -1.711 174.767 176.300 0.297 0.000 0.991 97 R CA -0.608 55.593 56.100 0.169 0.000 0.896 97 R CB 1.723 32.201 30.300 0.297 0.000 1.201 97 R HN 0.617 nan 8.270 nan 0.000 0.457 98 M N 5.189 124.918 119.600 0.215 0.000 2.271 98 M HA 0.318 4.624 4.480 -0.291 0.000 0.285 98 M C -2.159 174.272 176.300 0.219 0.000 1.059 98 M CA -0.632 54.721 55.300 0.087 0.000 0.940 98 M CB 1.877 34.499 32.600 0.036 0.000 1.636 98 M HN 0.763 nan 8.290 nan 0.000 0.460 99 Y N 1.916 122.348 120.300 0.220 0.000 2.588 99 Y HA 0.958 5.341 4.550 -0.278 0.000 0.343 99 Y C -0.494 175.609 175.900 0.339 0.000 1.065 99 Y CA -0.505 57.798 58.100 0.337 0.000 1.038 99 Y CB 1.427 40.135 38.460 0.413 0.000 1.297 99 Y HN 0.876 nan 8.280 nan 0.000 0.467 100 G N -0.479 108.591 108.800 0.449 0.000 2.321 100 G HA2 0.485 4.270 3.960 -0.291 0.000 0.296 100 G HA3 0.485 4.270 3.960 -0.291 0.000 0.296 100 G C -1.756 172.931 174.900 -0.355 0.000 1.287 100 G CA -0.444 44.810 45.100 0.257 0.000 0.846 100 G HN 1.626 nan 8.290 nan 0.000 0.508 101 c N -0.771 117.744 118.600 -0.143 0.000 2.888 101 c HA 0.862 5.258 4.570 -0.291 0.000 0.308 101 c C -1.377 172.723 174.090 0.018 0.000 1.213 101 c CA -1.243 54.964 56.329 -0.204 0.000 1.461 101 c CB 1.617 44.133 42.510 0.010 0.000 1.934 101 c HN 0.688 nan 8.230 nan 0.000 0.474 102 D N 1.448 121.829 120.400 -0.031 0.000 2.185 102 D HA 0.649 5.114 4.640 -0.291 0.000 0.247 102 D C -0.128 176.106 176.300 -0.110 0.000 1.027 102 D CA -0.040 53.970 54.000 0.016 0.000 0.861 102 D CB 2.147 42.993 40.800 0.077 0.000 1.202 102 D HN 0.921 nan 8.370 nan 0.000 0.453 103 V N -1.023 118.875 119.914 -0.026 0.000 2.769 103 V HA 0.939 4.884 4.120 -0.291 0.000 0.312 103 V C 0.630 176.749 176.094 0.041 0.000 1.061 103 V CA -0.800 61.501 62.300 0.001 0.000 0.931 103 V CB 1.509 33.356 31.823 0.040 0.000 1.010 103 V HN 0.483 nan 8.190 nan 0.000 0.433 104 G N 1.701 110.543 108.800 0.070 0.000 2.516 104 G HA2 0.368 4.154 3.960 -0.291 0.000 0.276 104 G HA3 0.368 4.154 3.960 -0.291 0.000 0.276 104 G C 1.101 176.110 174.900 0.181 0.000 1.390 104 G CA 0.119 45.268 45.100 0.081 0.000 1.050 104 G HN 1.568 nan 8.290 nan 0.000 0.519 105 S N -0.539 115.243 115.700 0.137 0.000 2.419 105 S HA -0.166 4.129 4.470 -0.291 0.000 0.233 105 S C 1.486 176.200 174.600 0.190 0.000 1.016 105 S CA 1.816 60.117 58.200 0.169 0.000 0.974 105 S CB -0.267 62.977 63.200 0.073 0.000 0.786 105 S HN 0.649 nan 8.310 nan 0.000 0.492 106 D N -1.380 119.115 120.400 0.159 0.000 2.349 106 D HA -0.053 4.413 4.640 -0.291 0.000 0.224 106 D C -0.115 176.337 176.300 0.254 0.000 1.029 106 D CA -0.219 53.848 54.000 0.112 0.000 0.879 106 D CB -0.830 40.014 40.800 0.074 0.000 0.906 106 D HN 0.465 nan 8.370 nan 0.000 0.528 107 W N 0.524 121.860 121.300 0.060 0.000 3.105 107 W HA -0.218 4.271 4.660 -0.285 0.000 0.308 107 W C -0.453 176.102 176.519 0.059 0.000 1.182 107 W CA -0.530 56.854 57.345 0.065 0.000 0.612 107 W CB -2.544 26.940 29.460 0.040 0.000 2.238 107 W HN 0.070 nan 8.180 nan 0.000 1.307 108 R N 0.172 120.822 120.500 0.251 0.000 2.460 108 R HA 0.462 4.627 4.340 -0.291 0.000 0.303 108 R C 0.207 176.613 176.300 0.176 0.000 0.968 108 R CA -1.313 54.902 56.100 0.191 0.000 0.889 108 R CB 0.788 31.180 30.300 0.153 0.000 1.123 108 R HN -0.163 nan 8.270 nan 0.000 0.455 109 F N 3.029 123.010 119.950 0.052 0.000 2.537 109 F HA -0.203 4.151 4.527 -0.289 0.000 0.402 109 F C 0.456 176.283 175.800 0.045 0.000 1.005 109 F CA 0.577 58.597 58.000 0.033 0.000 1.203 109 F CB 0.451 39.459 39.000 0.012 0.000 0.955 109 F HN 0.440 nan 8.300 nan 0.000 0.547 110 L N 6.034 126.856 121.223 -0.669 0.000 2.586 110 L HA 0.364 4.530 4.340 -0.291 0.000 0.204 110 L C 0.171 176.649 176.870 -0.653 0.000 1.053 110 L CA 1.012 55.586 54.840 -0.443 0.000 0.856 110 L CB -0.251 41.690 42.059 -0.196 0.000 1.192 110 L HN 0.760 nan 8.230 nan 0.000 0.484 111 R N -1.302 118.663 120.500 -0.892 0.000 2.664 111 R HA 0.604 4.769 4.340 -0.291 0.000 0.266 111 R C -1.199 174.865 176.300 -0.393 0.000 1.046 111 R CA -0.421 55.383 56.100 -0.494 0.000 0.885 111 R CB 0.751 31.022 30.300 -0.048 0.000 1.254 111 R HN 0.029 nan 8.270 nan 0.000 0.465 112 G N 1.738 110.507 108.800 -0.052 0.000 2.591 112 G HA2 0.690 4.476 3.960 -0.291 0.000 0.306 112 G HA3 0.690 4.476 3.960 -0.291 0.000 0.306 112 G C -1.743 173.091 174.900 -0.109 0.000 1.334 112 G CA -0.766 44.241 45.100 -0.155 0.000 0.981 112 G HN 0.532 nan 8.290 nan 0.000 0.491 113 Y N -0.365 120.089 120.300 0.256 0.000 2.562 113 Y HA 0.759 5.136 4.550 -0.288 0.000 0.345 113 Y C -0.695 175.431 175.900 0.376 0.000 1.045 113 Y CA -1.574 56.676 58.100 0.250 0.000 1.028 113 Y CB 2.136 40.706 38.460 0.184 0.000 1.297 113 Y HN 0.625 nan 8.280 nan 0.000 0.463 114 H N 1.904 121.224 119.070 0.416 0.000 3.275 114 H HA 0.368 4.753 4.556 -0.285 0.000 0.326 114 H C -1.884 173.743 175.328 0.498 0.000 1.096 114 H CA -0.360 55.958 56.048 0.449 0.000 1.579 114 H CB 1.264 31.214 29.762 0.313 0.000 1.834 114 H HN 1.019 nan 8.280 nan 0.000 0.510 115 Q N 3.196 123.132 119.800 0.227 0.000 2.345 115 Q HA 0.387 4.552 4.340 -0.291 0.000 0.268 115 Q C -1.587 174.621 176.000 0.346 0.000 1.054 115 Q CA -1.015 54.984 55.803 0.327 0.000 0.835 115 Q CB 3.214 32.115 28.738 0.272 0.000 1.339 115 Q HN 0.496 nan 8.270 nan 0.000 0.447 116 Y N 0.098 120.592 120.300 0.323 0.000 2.470 116 Y HA 0.699 5.079 4.550 -0.284 0.000 0.341 116 Y C -1.588 174.527 175.900 0.359 0.000 1.021 116 Y CA -0.603 57.713 58.100 0.360 0.000 1.025 116 Y CB 1.797 40.547 38.460 0.484 0.000 1.266 116 Y HN 0.719 nan 8.280 nan 0.000 0.448 117 A N 3.972 126.954 122.820 0.269 0.000 2.454 117 A HA 0.709 4.855 4.320 -0.291 0.000 0.302 117 A C -2.603 175.165 177.584 0.308 0.000 1.079 117 A CA -0.611 51.625 52.037 0.330 0.000 0.731 117 A CB 1.375 20.492 19.000 0.196 0.000 1.299 117 A HN 0.649 nan 8.150 nan 0.000 0.413 118 Y N 1.044 121.453 120.300 0.182 0.000 2.361 118 Y HA 0.421 4.796 4.550 -0.292 0.000 0.337 118 Y C -0.324 175.617 175.900 0.068 0.000 0.965 118 Y CA -1.127 57.027 58.100 0.091 0.000 1.091 118 Y CB 1.200 39.687 38.460 0.045 0.000 1.182 118 Y HN 0.880 nan 8.280 nan 0.000 0.450 119 D N 4.611 124.857 120.400 -0.256 0.000 2.686 119 D HA -0.190 4.275 4.640 -0.291 0.000 0.235 119 D C 1.208 177.449 176.300 -0.097 0.000 1.160 119 D CA 1.911 55.762 54.000 -0.248 0.000 0.645 119 D CB -1.049 39.508 40.800 -0.405 0.000 1.039 119 D HN 1.243 nan 8.370 nan 0.000 0.423 120 G N -0.724 108.064 108.800 -0.020 0.000 2.184 120 G HA2 -0.379 3.406 3.960 -0.291 0.000 0.264 120 G HA3 -0.379 3.406 3.960 -0.291 0.000 0.264 120 G C 0.310 175.236 174.900 0.044 0.000 0.975 120 G CA 0.941 46.047 45.100 0.010 0.000 0.642 120 G HN 0.505 nan 8.290 nan 0.000 0.536 121 K N 0.652 121.099 120.400 0.078 0.000 2.316 121 K HA 0.468 4.613 4.320 -0.291 0.000 0.251 121 K C -0.666 176.053 176.600 0.200 0.000 0.934 121 K CA -1.022 55.332 56.287 0.112 0.000 0.802 121 K CB 1.189 33.743 32.500 0.089 0.000 1.171 121 K HN 0.041 nan 8.250 nan 0.000 0.426 122 D N 1.891 122.401 120.400 0.184 0.000 2.586 122 D HA -0.130 4.336 4.640 -0.291 0.000 0.234 122 D C -0.080 176.405 176.300 0.309 0.000 1.132 122 D CA 0.801 54.941 54.000 0.233 0.000 0.860 122 D CB 0.322 41.223 40.800 0.168 0.000 1.159 122 D HN 0.481 nan 8.370 nan 0.000 0.490 123 Y N 3.041 123.495 120.300 0.257 0.000 2.624 123 Y HA 0.373 4.747 4.550 -0.292 0.000 0.260 123 Y C 0.241 176.244 175.900 0.172 0.000 1.090 123 Y CA 0.054 58.308 58.100 0.256 0.000 1.347 123 Y CB 0.600 39.301 38.460 0.401 0.000 1.349 123 Y HN 0.425 nan 8.280 nan 0.000 0.502 124 I N 0.700 121.445 120.570 0.291 0.000 2.752 124 I HA 0.677 4.672 4.170 -0.291 0.000 0.295 124 I C -1.788 174.601 176.117 0.454 0.000 1.219 124 I CA -0.893 60.503 61.300 0.160 0.000 1.030 124 I CB 2.039 39.975 38.000 -0.107 0.000 1.259 124 I HN 0.205 nan 8.210 nan 0.000 0.423 125 A N 5.921 129.036 122.820 0.492 0.000 2.572 125 A HA 0.692 4.838 4.320 -0.291 0.000 0.295 125 A C -2.076 175.803 177.584 0.491 0.000 1.072 125 A CA -0.535 51.822 52.037 0.532 0.000 0.691 125 A CB 1.667 20.874 19.000 0.345 0.000 1.291 125 A HN 0.644 nan 8.150 nan 0.000 0.404 126 L N 1.764 123.182 121.223 0.326 0.000 2.290 126 L HA 0.435 4.600 4.340 -0.291 0.000 0.284 126 L C 0.235 177.105 176.870 -0.001 0.000 1.078 126 L CA -0.171 54.599 54.840 -0.116 0.000 0.815 126 L CB 0.444 42.375 42.059 -0.214 0.000 1.162 126 L HN 0.638 nan 8.230 nan 0.000 0.435 127 K N 3.465 123.817 120.400 -0.080 0.000 2.149 127 K HA 0.061 4.207 4.320 -0.291 0.000 0.245 127 K C 0.813 177.429 176.600 0.027 0.000 1.024 127 K CA -0.272 56.018 56.287 0.005 0.000 0.899 127 K CB 0.433 32.928 32.500 -0.009 0.000 1.038 127 K HN 0.636 nan 8.250 nan 0.000 0.496 128 E N 1.163 121.401 120.200 0.063 0.000 2.265 128 E HA -0.187 3.988 4.350 -0.291 0.000 0.196 128 E C 0.787 177.433 176.600 0.077 0.000 0.996 128 E CA 1.180 57.633 56.400 0.090 0.000 0.832 128 E CB 0.182 29.933 29.700 0.084 0.000 0.756 128 E HN 0.505 nan 8.360 nan 0.000 0.491 129 D N -0.115 120.307 120.400 0.037 0.000 2.355 129 D HA -0.139 4.327 4.640 -0.291 0.000 0.218 129 D C 1.075 177.370 176.300 -0.008 0.000 1.004 129 D CA 0.149 54.163 54.000 0.024 0.000 0.880 129 D CB -0.363 40.442 40.800 0.008 0.000 0.911 129 D HN 0.198 nan 8.370 nan 0.000 0.528 130 L N -1.271 119.928 121.223 -0.041 0.000 3.976 130 L HA -0.289 3.876 4.340 -0.291 0.000 0.418 130 L C 0.736 177.516 176.870 -0.149 0.000 1.177 130 L CA 0.521 55.300 54.840 -0.101 0.000 0.968 130 L CB -1.604 40.437 42.059 -0.031 0.000 1.933 130 L HN 0.200 nan 8.230 nan 0.000 0.976 131 R N -1.099 119.307 120.500 -0.157 0.000 2.539 131 R HA 0.207 4.372 4.340 -0.291 0.000 0.342 131 R C 0.062 176.281 176.300 -0.134 0.000 0.941 131 R CA 0.720 56.752 56.100 -0.112 0.000 1.146 131 R CB 1.173 31.450 30.300 -0.039 0.000 1.541 131 R HN 0.428 nan 8.270 nan 0.000 0.525 132 S N -1.211 114.341 115.700 -0.246 0.000 2.550 132 S HA 0.530 4.826 4.470 -0.291 0.000 0.270 132 S C -1.415 173.029 174.600 -0.261 0.000 1.145 132 S CA -1.033 57.079 58.200 -0.147 0.000 0.852 132 S CB 1.237 64.429 63.200 -0.013 0.000 1.119 132 S HN 0.178 nan 8.310 nan 0.000 0.465 133 W N 0.647 121.988 121.300 0.068 0.000 2.627 133 W HA 0.596 5.080 4.660 -0.294 0.000 0.339 133 W C -0.261 176.279 176.519 0.035 0.000 1.058 133 W CA -0.607 56.782 57.345 0.074 0.000 1.223 133 W CB 1.856 31.352 29.460 0.060 0.000 1.389 133 W HN 0.573 nan 8.180 nan 0.000 0.541 134 T N 2.769 117.500 114.554 0.295 0.000 2.832 134 T HA 0.557 4.732 4.350 -0.291 0.000 0.313 134 T C 0.003 174.763 174.700 0.100 0.000 1.035 134 T CA -0.414 61.783 62.100 0.162 0.000 0.950 134 T CB 0.164 69.114 68.868 0.137 0.000 0.984 134 T HN 0.482 nan 8.240 nan 0.000 0.486 135 A N 2.343 125.162 122.820 -0.001 0.000 2.310 135 A HA 0.793 4.938 4.320 -0.291 0.000 0.299 135 A C 1.190 178.704 177.584 -0.115 0.000 1.147 135 A CA -0.468 51.480 52.037 -0.149 0.000 0.818 135 A CB 0.562 19.418 19.000 -0.240 0.000 1.096 135 A HN 0.883 nan 8.150 nan 0.000 0.495 136 A N 1.802 124.529 122.820 -0.156 0.000 1.909 136 A HA 0.371 4.517 4.320 -0.291 0.000 0.209 136 A C 0.730 178.284 177.584 -0.050 0.000 1.247 136 A CA 1.437 53.441 52.037 -0.056 0.000 0.660 136 A CB -0.178 18.825 19.000 0.004 0.000 0.910 136 A HN 0.870 nan 8.150 nan 0.000 0.465 137 D N -2.897 117.451 120.400 -0.086 0.000 2.687 137 D HA 0.356 4.821 4.640 -0.291 0.000 0.264 137 D C 0.846 177.062 176.300 -0.140 0.000 1.091 137 D CA -0.688 53.290 54.000 -0.038 0.000 1.123 137 D CB 0.059 40.919 40.800 0.099 0.000 1.407 137 D HN -0.068 nan 8.370 nan 0.000 0.591 138 M N -0.073 119.454 119.600 -0.122 0.000 2.149 138 M HA -0.061 4.245 4.480 -0.291 0.000 0.261 138 M C 1.970 178.068 176.300 -0.337 0.000 1.064 138 M CA 1.690 56.870 55.300 -0.200 0.000 1.102 138 M CB -1.316 31.198 32.600 -0.144 0.000 1.369 138 M HN 0.680 nan 8.290 nan 0.000 0.408 139 A N 0.257 122.867 122.820 -0.351 0.000 1.902 139 A HA 0.024 4.169 4.320 -0.291 0.000 0.217 139 A C 2.407 179.680 177.584 -0.518 0.000 1.181 139 A CA 1.930 53.628 52.037 -0.565 0.000 0.623 139 A CB -0.814 17.817 19.000 -0.615 0.000 0.818 139 A HN 0.485 nan 8.150 nan 0.000 0.443 140 A N -1.124 121.346 122.820 -0.583 0.000 2.015 140 A HA -0.153 3.992 4.320 -0.291 0.000 0.219 140 A C 2.083 179.245 177.584 -0.703 0.000 1.163 140 A CA 1.803 53.230 52.037 -1.016 0.000 0.646 140 A CB -0.401 17.999 19.000 -1.000 0.000 0.806 140 A HN 0.614 nan 8.150 nan 0.000 0.448 141 Q N -1.036 118.427 119.800 -0.561 0.000 2.187 141 Q HA -0.073 4.093 4.340 -0.291 0.000 0.199 141 Q C 1.954 177.496 176.000 -0.762 0.000 0.957 141 Q CA 1.805 57.255 55.803 -0.588 0.000 0.857 141 Q CB -0.141 28.354 28.738 -0.406 0.000 0.929 141 Q HN 0.586 nan 8.270 nan 0.000 0.453 142 T N -0.549 113.645 114.554 -0.600 0.000 2.857 142 T HA -0.091 4.084 4.350 -0.291 0.000 0.266 142 T C 1.669 176.082 174.700 -0.479 0.000 1.048 142 T CA 1.565 63.370 62.100 -0.491 0.000 1.139 142 T CB -0.320 68.193 68.868 -0.592 0.000 0.874 142 T HN 0.327 nan 8.240 nan 0.000 0.455 143 T N 1.601 115.818 114.554 -0.562 0.000 2.788 143 T HA -0.060 4.116 4.350 -0.291 0.000 0.268 143 T C 1.951 176.104 174.700 -0.911 0.000 1.044 143 T CA 1.098 62.779 62.100 -0.699 0.000 1.139 143 T CB -0.118 68.307 68.868 -0.738 0.000 0.867 143 T HN 0.382 nan 8.240 nan 0.000 0.454 144 K N -0.008 119.905 120.400 -0.811 0.000 2.026 144 K HA -0.187 3.959 4.320 -0.291 0.000 0.208 144 K C 2.234 178.557 176.600 -0.461 0.000 1.048 144 K CA 1.379 57.230 56.287 -0.727 0.000 0.929 144 K CB -0.109 32.050 32.500 -0.569 0.000 0.713 144 K HN 0.368 nan 8.250 nan 0.000 0.439 145 H N 0.902 119.797 119.070 -0.291 0.000 2.290 145 H HA -0.097 4.285 4.556 -0.290 0.000 0.298 145 H C 2.058 177.288 175.328 -0.164 0.000 1.087 145 H CA 1.439 57.374 56.048 -0.189 0.000 1.291 145 H CB -0.245 29.418 29.762 -0.164 0.000 1.369 145 H HN 0.203 nan 8.280 nan 0.000 0.492 146 K N -0.272 120.090 120.400 -0.063 0.000 2.044 146 K HA -0.199 3.946 4.320 -0.291 0.000 0.210 146 K C 2.155 178.795 176.600 0.067 0.000 1.049 146 K CA 1.520 57.788 56.287 -0.033 0.000 0.927 146 K CB -0.147 32.298 32.500 -0.090 0.000 0.713 146 K HN 0.283 nan 8.250 nan 0.000 0.443 147 W N 1.311 122.424 121.300 -0.312 0.000 2.467 147 W HA -0.034 4.449 4.660 -0.294 0.000 0.275 147 W C 1.818 178.205 176.519 -0.220 0.000 1.239 147 W CA 0.386 57.516 57.345 -0.358 0.000 1.266 147 W CB -0.640 28.377 29.460 -0.739 0.000 1.112 147 W HN 0.237 nan 8.180 nan 0.000 0.576 148 E N 0.064 120.268 120.200 0.007 0.000 2.028 148 E HA -0.143 4.033 4.350 -0.291 0.000 0.191 148 E C 2.389 178.882 176.600 -0.178 0.000 0.988 148 E CA 1.692 58.091 56.400 -0.001 0.000 0.799 148 E CB -0.361 29.362 29.700 0.039 0.000 0.755 148 E HN 0.074 nan 8.360 nan 0.000 0.447 149 A N 1.097 123.856 122.820 -0.102 0.000 1.902 149 A HA -0.094 4.052 4.320 -0.291 0.000 0.217 149 A C 2.261 179.830 177.584 -0.025 0.000 1.181 149 A CA 1.632 53.610 52.037 -0.098 0.000 0.623 149 A CB -0.572 18.416 19.000 -0.020 0.000 0.818 149 A HN 0.294 nan 8.150 nan 0.000 0.443 150 A N -1.792 121.043 122.820 0.025 0.000 2.239 150 A HA 0.098 4.243 4.320 -0.291 0.000 0.209 150 A C 0.585 178.252 177.584 0.138 0.000 1.171 150 A CA 0.471 52.555 52.037 0.078 0.000 0.768 150 A CB -0.794 18.227 19.000 0.036 0.000 0.790 150 A HN 0.628 nan 8.150 nan 0.000 0.478 151 H N -1.613 117.486 119.070 0.050 0.000 2.592 151 H HA -0.130 4.251 4.556 -0.291 0.000 0.323 151 H C 0.936 176.287 175.328 0.038 0.000 1.117 151 H CA 0.532 56.616 56.048 0.060 0.000 1.120 151 H CB -1.609 28.170 29.762 0.028 0.000 1.561 151 H HN 0.303 nan 8.280 nan 0.000 0.409 152 V N -0.178 119.807 119.914 0.118 0.000 2.535 152 V HA -0.140 3.805 4.120 -0.291 0.000 0.246 152 V C 2.515 178.674 176.094 0.109 0.000 1.045 152 V CA 1.704 64.011 62.300 0.011 0.000 1.058 152 V CB -0.323 31.364 31.823 -0.227 0.000 0.689 152 V HN 0.693 nan 8.190 nan 0.000 0.461 153 A N 0.416 123.407 122.820 0.284 0.000 1.877 153 A HA -0.254 3.892 4.320 -0.291 0.000 0.216 153 A C 2.105 179.689 177.584 0.001 0.000 1.186 153 A CA 2.083 54.158 52.037 0.062 0.000 0.620 153 A CB -0.500 18.466 19.000 -0.056 0.000 0.822 153 A HN 0.556 nan 8.150 nan 0.000 0.443 154 E N -0.550 119.686 120.200 0.060 0.000 2.085 154 E HA -0.241 3.935 4.350 -0.291 0.000 0.194 154 E C 2.194 178.794 176.600 0.001 0.000 0.994 154 E CA 1.623 58.044 56.400 0.035 0.000 0.801 154 E CB -0.213 29.534 29.700 0.079 0.000 0.743 154 E HN 0.779 nan 8.360 nan 0.000 0.453 155 Q N -0.330 119.467 119.800 -0.006 0.000 2.119 155 Q HA -0.124 4.041 4.340 -0.291 0.000 0.201 155 Q C 1.865 177.837 176.000 -0.047 0.000 0.972 155 Q CA 0.722 56.502 55.803 -0.038 0.000 0.847 155 Q CB 0.032 28.726 28.738 -0.074 0.000 0.903 155 Q HN 0.198 nan 8.270 nan 0.000 0.433 156 L N 0.836 122.011 121.223 -0.080 0.000 2.156 156 L HA -0.109 4.056 4.340 -0.291 0.000 0.208 156 L C 2.290 179.163 176.870 0.005 0.000 1.095 156 L CA 1.623 56.416 54.840 -0.078 0.000 0.770 156 L CB -0.676 41.273 42.059 -0.183 0.000 0.914 156 L HN 0.169 nan 8.230 nan 0.000 0.439 157 R N -0.417 120.063 120.500 -0.033 0.000 2.081 157 R HA -0.148 4.017 4.340 -0.291 0.000 0.235 157 R C 2.126 178.381 176.300 -0.075 0.000 1.131 157 R CA 1.580 57.646 56.100 -0.057 0.000 0.960 157 R CB -0.330 29.927 30.300 -0.072 0.000 0.856 157 R HN 0.322 nan 8.270 nan 0.000 0.436 158 A N 0.111 122.908 122.820 -0.039 0.000 1.933 158 A HA -0.201 3.944 4.320 -0.291 0.000 0.218 158 A C 2.002 179.586 177.584 0.000 0.000 1.175 158 A CA 1.329 53.344 52.037 -0.036 0.000 0.628 158 A CB -0.871 18.124 19.000 -0.009 0.000 0.814 158 A HN 0.637 nan 8.150 nan 0.000 0.444 159 Y N 0.720 120.987 120.300 -0.054 0.000 2.060 159 Y HA -0.175 4.198 4.550 -0.295 0.000 0.276 159 Y C 2.024 177.941 175.900 0.027 0.000 1.127 159 Y CA 2.092 60.184 58.100 -0.013 0.000 1.104 159 Y CB -0.601 37.830 38.460 -0.048 0.000 0.983 159 Y HN 0.202 nan 8.280 nan 0.000 0.483 160 L N 0.066 121.292 121.223 0.005 0.000 2.012 160 L HA -0.214 3.951 4.340 -0.291 0.000 0.210 160 L C 2.405 179.267 176.870 -0.014 0.000 1.073 160 L CA 2.023 56.858 54.840 -0.009 0.000 0.748 160 L CB -0.743 41.416 42.059 0.167 0.000 0.891 160 L HN 0.253 nan 8.230 nan 0.000 0.431 161 E N -0.303 119.736 120.200 -0.269 0.000 2.268 161 E HA -0.101 4.075 4.350 -0.291 0.000 0.195 161 E C 1.812 178.233 176.600 -0.298 0.000 0.995 161 E CA 0.806 56.783 56.400 -0.706 0.000 0.836 161 E CB 0.059 29.243 29.700 -0.861 0.000 0.763 161 E HN 0.562 nan 8.360 nan 0.000 0.491 162 G N -0.764 107.926 108.800 -0.183 0.000 2.478 162 G HA2 -0.134 3.652 3.960 -0.291 0.000 0.211 162 G HA3 -0.134 3.652 3.960 -0.291 0.000 0.211 162 G C 1.317 176.172 174.900 -0.075 0.000 1.726 162 G CA 0.515 45.551 45.100 -0.107 0.000 0.725 162 G HN 0.223 nan 8.290 nan 0.000 0.654 163 T N -0.270 114.247 114.554 -0.062 0.000 2.803 163 T HA -0.199 3.976 4.350 -0.291 0.000 0.269 163 T C 2.311 177.013 174.700 0.003 0.000 1.052 163 T CA 2.268 64.405 62.100 0.061 0.000 1.136 163 T CB -0.761 68.217 68.868 0.184 0.000 0.864 163 T HN 0.315 nan 8.240 nan 0.000 0.467 164 c N 0.891 119.282 118.600 -0.348 0.000 2.473 164 c HA 0.027 4.422 4.570 -0.291 0.000 0.279 164 c C 2.877 176.949 174.090 -0.030 0.000 1.250 164 c CA 1.127 57.288 56.329 -0.280 0.000 1.713 164 c CB -1.394 40.834 42.510 -0.470 0.000 2.066 164 c HN 0.605 nan 8.230 nan 0.000 0.474 165 V N 0.595 120.503 119.914 -0.010 0.000 2.427 165 V HA -0.163 3.782 4.120 -0.291 0.000 0.248 165 V C 2.224 178.304 176.094 -0.023 0.000 1.051 165 V CA 2.643 64.960 62.300 0.029 0.000 1.048 165 V CB -1.032 30.862 31.823 0.119 0.000 0.666 165 V HN 0.683 nan 8.190 nan 0.000 0.456 166 E N -0.684 119.498 120.200 -0.030 0.000 2.085 166 E HA -0.239 3.937 4.350 -0.291 0.000 0.194 166 E C 1.787 178.265 176.600 -0.204 0.000 0.994 166 E CA 2.212 58.551 56.400 -0.102 0.000 0.801 166 E CB -0.265 29.374 29.700 -0.102 0.000 0.743 166 E HN 0.851 nan 8.360 nan 0.000 0.453 167 W N 0.093 121.244 121.300 -0.247 0.000 2.863 167 W HA 0.032 4.518 4.660 -0.291 0.000 0.258 167 W C 1.932 178.009 176.519 -0.736 0.000 1.298 167 W CA -0.225 56.832 57.345 -0.480 0.000 1.451 167 W CB -0.038 29.175 29.460 -0.411 0.000 1.107 167 W HN 0.126 nan 8.180 nan 0.000 0.641 168 L N 1.187 122.305 121.223 -0.175 0.000 1.994 168 L HA -0.103 4.062 4.340 -0.291 0.000 0.208 168 L C 2.309 179.004 176.870 -0.291 0.000 1.071 168 L CA 1.954 56.712 54.840 -0.136 0.000 0.745 168 L CB -0.937 41.091 42.059 -0.052 0.000 0.892 168 L HN -0.108 nan 8.230 nan 0.000 0.431 169 R N -0.624 119.679 120.500 -0.329 0.000 2.094 169 R HA -0.225 3.941 4.340 -0.291 0.000 0.239 169 R C 2.500 178.626 176.300 -0.289 0.000 1.137 169 R CA 2.011 57.873 56.100 -0.398 0.000 0.943 169 R CB -0.596 29.620 30.300 -0.140 0.000 0.850 169 R HN 0.400 nan 8.270 nan 0.000 0.433 170 R N 0.019 120.357 120.500 -0.270 0.000 2.096 170 R HA -0.213 3.952 4.340 -0.291 0.000 0.240 170 R C 1.964 178.202 176.300 -0.103 0.000 1.139 170 R CA 1.794 57.757 56.100 -0.227 0.000 0.952 170 R CB -0.297 29.765 30.300 -0.397 0.000 0.854 170 R HN 0.228 nan 8.270 nan 0.000 0.436 171 Y N 1.041 121.245 120.300 -0.160 0.000 2.128 171 Y HA -0.207 4.169 4.550 -0.289 0.000 0.284 171 Y C 2.319 177.865 175.900 -0.590 0.000 1.154 171 Y CA 1.017 58.933 58.100 -0.307 0.000 1.149 171 Y CB -0.907 37.404 38.460 -0.248 0.000 0.976 171 Y HN 0.058 nan 8.280 nan 0.000 0.505 172 L N 0.004 121.007 121.223 -0.367 0.000 1.990 172 L HA -0.279 3.886 4.340 -0.291 0.000 0.213 172 L C 2.350 179.068 176.870 -0.254 0.000 1.072 172 L CA 2.129 56.683 54.840 -0.477 0.000 0.755 172 L CB -0.697 40.843 42.059 -0.864 0.000 0.889 172 L HN 0.302 nan 8.230 nan 0.000 0.432 173 E N -0.410 119.730 120.200 -0.101 0.000 2.047 173 E HA -0.184 3.991 4.350 -0.291 0.000 0.191 173 E C 1.899 178.457 176.600 -0.069 0.000 0.987 173 E CA 1.057 57.459 56.400 0.004 0.000 0.799 173 E CB -0.383 29.350 29.700 0.054 0.000 0.752 173 E HN 0.448 nan 8.360 nan 0.000 0.449 174 N N 0.879 119.528 118.700 -0.085 0.000 2.149 174 N HA -0.099 4.466 4.740 -0.291 0.000 0.188 174 N C 1.523 176.972 175.510 -0.101 0.000 1.019 174 N CA 1.538 54.569 53.050 -0.030 0.000 0.857 174 N CB -0.180 38.361 38.487 0.090 0.000 0.997 174 N HN 0.287 nan 8.380 nan 0.000 0.426 175 G N 0.093 108.642 108.800 -0.418 0.000 3.805 175 G HA2 0.049 3.835 3.960 -0.291 0.000 0.290 175 G HA3 0.049 3.835 3.960 -0.291 0.000 0.290 175 G C 1.158 175.810 174.900 -0.413 0.000 1.077 175 G CA -0.348 44.365 45.100 -0.645 0.000 0.852 175 G HN 0.174 nan 8.290 nan 0.000 0.531 176 K N 0.788 121.062 120.400 -0.211 0.000 2.127 176 K HA -0.251 3.895 4.320 -0.291 0.000 0.212 176 K C 2.004 178.564 176.600 -0.067 0.000 1.050 176 K CA 2.085 58.312 56.287 -0.099 0.000 0.929 176 K CB -0.039 32.446 32.500 -0.024 0.000 0.715 176 K HN 0.434 nan 8.250 nan 0.000 0.457 177 E N -1.076 119.092 120.200 -0.053 0.000 2.153 177 E HA -0.160 4.016 4.350 -0.291 0.000 0.194 177 E C 1.796 178.377 176.600 -0.031 0.000 0.988 177 E CA 1.702 58.091 56.400 -0.019 0.000 0.811 177 E CB 0.052 29.754 29.700 0.003 0.000 0.746 177 E HN 0.605 nan 8.360 nan 0.000 0.466 178 T N -2.616 111.892 114.554 -0.077 0.000 2.975 178 T HA 0.191 4.367 4.350 -0.291 0.000 0.257 178 T C 1.610 176.217 174.700 -0.154 0.000 1.003 178 T CA -0.243 61.788 62.100 -0.114 0.000 0.932 178 T CB 0.130 68.964 68.868 -0.056 0.000 1.087 178 T HN -0.006 nan 8.240 nan 0.000 0.512 179 L N 0.104 121.244 121.223 -0.139 0.000 2.221 179 L HA 0.327 4.492 4.340 -0.291 0.000 0.202 179 L C 2.536 179.492 176.870 0.144 0.000 1.074 179 L CA 0.654 55.475 54.840 -0.030 0.000 0.795 179 L CB -0.201 41.675 42.059 -0.305 0.000 0.960 179 L HN 0.204 nan 8.230 nan 0.000 0.458 180 Q N 0.140 119.980 119.800 0.066 0.000 2.322 180 Q HA 0.057 4.222 4.340 -0.291 0.000 0.203 180 Q C 0.335 176.450 176.000 0.192 0.000 0.923 180 Q CA -0.011 55.891 55.803 0.165 0.000 0.949 180 Q CB 0.382 29.193 28.738 0.123 0.000 1.039 180 Q HN 0.195 nan 8.270 nan 0.000 0.496 181 R N 1.339 121.957 120.500 0.196 0.000 2.294 181 R HA 0.186 4.352 4.340 -0.291 0.000 0.319 181 R C -0.742 175.755 176.300 0.329 0.000 0.984 181 R CA -0.007 56.210 56.100 0.195 0.000 0.861 181 R CB 0.903 31.265 30.300 0.104 0.000 1.104 181 R HN -0.045 nan 8.270 nan 0.000 0.451 182 T N 0.758 115.482 114.554 0.283 0.000 2.821 182 T HA 0.261 4.436 4.350 -0.291 0.000 0.307 182 T C -0.675 174.215 174.700 0.316 0.000 1.034 182 T CA -1.075 61.232 62.100 0.345 0.000 0.953 182 T CB 1.022 70.046 68.868 0.261 0.000 0.968 182 T HN 0.383 nan 8.240 nan 0.000 0.462 183 D N 3.295 123.921 120.400 0.377 0.000 2.325 183 D HA 0.485 4.951 4.640 -0.291 0.000 0.251 183 D C 0.640 177.058 176.300 0.197 0.000 1.196 183 D CA -0.089 54.072 54.000 0.268 0.000 0.866 183 D CB 1.307 42.269 40.800 0.269 0.000 1.101 183 D HN 0.857 nan 8.370 nan 0.000 0.476 184 A N 4.217 127.110 122.820 0.122 0.000 2.346 184 A HA 0.461 4.607 4.320 -0.291 0.000 0.252 184 A C -2.212 175.347 177.584 -0.042 0.000 1.089 184 A CA -0.980 51.063 52.037 0.010 0.000 0.797 184 A CB -0.111 18.926 19.000 0.063 0.000 1.047 184 A HN 0.328 nan 8.150 nan 0.000 0.494 185 P HA 0.327 nan 4.420 nan 0.000 0.281 185 P C -1.041 176.312 177.300 0.089 0.000 1.252 185 P CA -0.349 62.762 63.100 0.017 0.000 0.778 185 P CB 0.516 32.140 31.700 -0.128 0.000 0.895 186 K N 1.863 122.360 120.400 0.160 0.000 2.310 186 K HA 0.316 4.462 4.320 -0.291 0.000 0.290 186 K C 0.493 177.221 176.600 0.214 0.000 1.077 186 K CA -0.008 56.368 56.287 0.149 0.000 0.922 186 K CB -0.216 32.363 32.500 0.131 0.000 1.057 186 K HN 0.492 nan 8.250 nan 0.000 0.479 187 T N 0.868 115.531 114.554 0.182 0.000 2.945 187 T HA 0.553 4.728 4.350 -0.291 0.000 0.286 187 T C -0.498 174.383 174.700 0.301 0.000 1.025 187 T CA -0.816 61.416 62.100 0.220 0.000 1.039 187 T CB 1.246 70.177 68.868 0.106 0.000 1.068 187 T HN 0.757 nan 8.240 nan 0.000 0.497 188 H N 0.923 120.120 119.070 0.211 0.000 3.024 188 H HA 0.471 4.852 4.556 -0.292 0.000 0.324 188 H C -2.200 173.324 175.328 0.326 0.000 1.347 188 H CA -1.075 55.094 56.048 0.202 0.000 1.182 188 H CB 1.465 31.303 29.762 0.127 0.000 1.889 188 H HN 0.834 nan 8.280 nan 0.000 0.528 189 M N 2.300 122.053 119.600 0.254 0.000 2.530 189 M HA 0.452 4.758 4.480 -0.291 0.000 0.307 189 M C -1.181 175.401 176.300 0.471 0.000 1.161 189 M CA -0.461 55.043 55.300 0.340 0.000 0.903 189 M CB 2.257 35.135 32.600 0.464 0.000 1.711 189 M HN 0.863 nan 8.290 nan 0.000 0.451 190 T N -0.545 114.195 114.554 0.310 0.000 2.893 190 T HA 0.475 4.650 4.350 -0.291 0.000 0.291 190 T C -1.103 173.405 174.700 -0.320 0.000 1.028 190 T CA -0.707 61.446 62.100 0.089 0.000 0.995 190 T CB 1.505 70.379 68.868 0.009 0.000 1.051 190 T HN 0.731 nan 8.240 nan 0.000 0.470 191 H N 1.801 120.415 119.070 -0.761 0.000 2.646 191 H HA 0.367 4.749 4.556 -0.291 0.000 0.328 191 H C -1.309 173.615 175.328 -0.673 0.000 0.998 191 H CA -0.456 55.047 56.048 -0.909 0.000 1.225 191 H CB 0.700 29.550 29.762 -1.519 0.000 1.457 191 H HN 0.825 nan 8.280 nan 0.000 0.505 192 H N 2.696 121.530 119.070 -0.394 0.000 2.587 192 H HA 0.451 4.832 4.556 -0.291 0.000 0.325 192 H C -0.134 175.023 175.328 -0.286 0.000 1.012 192 H CA -0.514 55.397 56.048 -0.228 0.000 1.213 192 H CB 1.432 31.079 29.762 -0.192 0.000 1.431 192 H HN 0.684 nan 8.280 nan 0.000 0.492 193 A N 2.719 125.503 122.820 -0.060 0.000 2.454 193 A HA 0.275 4.421 4.320 -0.291 0.000 0.260 193 A C 1.432 178.959 177.584 -0.096 0.000 1.106 193 A CA 0.082 52.065 52.037 -0.090 0.000 0.780 193 A CB -0.091 18.898 19.000 -0.018 0.000 1.044 193 A HN 0.797 nan 8.150 nan 0.000 0.498 194 V N 1.409 121.232 119.914 -0.152 0.000 2.492 194 V HA 0.218 4.164 4.120 -0.291 0.000 0.241 194 V C 0.862 176.875 176.094 -0.134 0.000 1.041 194 V CA 1.721 63.935 62.300 -0.144 0.000 1.057 194 V CB -0.825 30.891 31.823 -0.177 0.000 0.711 194 V HN 1.294 nan 8.190 nan 0.000 0.468 195 S N -0.947 114.643 115.700 -0.182 0.000 2.732 195 S HA 0.454 4.750 4.470 -0.291 0.000 0.293 195 S C 0.084 174.599 174.600 -0.140 0.000 1.159 195 S CA 0.056 58.156 58.200 -0.167 0.000 0.847 195 S CB 1.463 64.489 63.200 -0.291 0.000 1.169 195 S HN 0.219 nan 8.310 nan 0.000 0.501 196 D N 0.815 121.192 120.400 -0.037 0.000 2.263 196 D HA -0.044 4.422 4.640 -0.291 0.000 0.208 196 D C 1.299 177.627 176.300 0.047 0.000 0.971 196 D CA 1.606 55.623 54.000 0.027 0.000 0.867 196 D CB -0.342 40.510 40.800 0.086 0.000 0.929 196 D HN 0.805 nan 8.370 nan 0.000 0.492 197 H N -1.193 117.868 119.070 -0.015 0.000 2.592 197 H HA 0.465 4.847 4.556 -0.290 0.000 0.279 197 H C -0.157 175.154 175.328 -0.030 0.000 1.089 197 H CA -0.169 55.871 56.048 -0.015 0.000 1.150 197 H CB 0.495 30.250 29.762 -0.011 0.000 1.575 197 H HN 0.022 nan 8.280 nan 0.000 0.547 198 E N 0.394 120.383 120.200 -0.351 0.000 2.433 198 E HA 0.756 4.931 4.350 -0.291 0.000 0.278 198 E C -1.483 174.960 176.600 -0.260 0.000 0.976 198 E CA -1.147 55.078 56.400 -0.292 0.000 0.793 198 E CB 2.762 32.239 29.700 -0.372 0.000 1.311 198 E HN 0.341 nan 8.360 nan 0.000 0.460 199 A N 0.767 123.411 122.820 -0.293 0.000 2.577 199 A HA 0.529 4.675 4.320 -0.291 0.000 0.297 199 A C -1.050 176.256 177.584 -0.463 0.000 1.060 199 A CA -0.707 51.096 52.037 -0.390 0.000 0.697 199 A CB 1.664 20.375 19.000 -0.482 0.000 1.281 199 A HN 0.358 nan 8.150 nan 0.000 0.402 200 T N 1.954 116.262 114.554 -0.410 0.000 2.856 200 T HA 0.514 4.690 4.350 -0.291 0.000 0.292 200 T C -0.599 173.856 174.700 -0.408 0.000 0.980 200 T CA 0.079 61.970 62.100 -0.348 0.000 1.091 200 T CB 0.558 69.297 68.868 -0.214 0.000 0.936 200 T HN 0.447 nan 8.240 nan 0.000 0.503 201 L N 3.611 124.573 121.223 -0.434 0.000 2.319 201 L HA 0.519 4.684 4.340 -0.291 0.000 0.281 201 L C -0.016 176.809 176.870 -0.075 0.000 1.005 201 L CA -0.356 54.267 54.840 -0.363 0.000 0.828 201 L CB 1.239 42.938 42.059 -0.599 0.000 1.227 201 L HN 0.512 nan 8.230 nan 0.000 0.415 202 R N 3.343 123.902 120.500 0.098 0.000 2.393 202 R HA 0.471 4.637 4.340 -0.291 0.000 0.315 202 R C -1.245 175.169 176.300 0.189 0.000 0.952 202 R CA -0.412 55.762 56.100 0.123 0.000 0.842 202 R CB 1.224 31.458 30.300 -0.109 0.000 1.163 202 R HN 0.695 nan 8.270 nan 0.000 0.450 203 c N 6.101 124.823 118.600 0.203 0.000 2.325 203 c HA 0.463 4.859 4.570 -0.291 0.000 0.347 203 c C -0.828 173.166 174.090 -0.161 0.000 1.263 203 c CA -0.537 55.776 56.329 -0.027 0.000 1.806 203 c CB -0.523 41.784 42.510 -0.338 0.000 2.405 203 c HN 0.850 nan 8.230 nan 0.000 0.537 204 W N 3.819 125.071 121.300 -0.079 0.000 2.520 204 W HA 0.594 5.077 4.660 -0.295 0.000 0.323 204 W C -0.072 176.504 176.519 0.096 0.000 1.062 204 W CA -0.511 56.834 57.345 0.001 0.000 1.215 204 W CB 1.410 30.713 29.460 -0.262 0.000 1.340 204 W HN 0.807 nan 8.180 nan 0.000 0.516 205 A N 4.864 127.982 122.820 0.496 0.000 2.646 205 A HA 0.686 4.832 4.320 -0.291 0.000 0.312 205 A C -1.252 176.729 177.584 0.662 0.000 1.245 205 A CA -0.472 51.820 52.037 0.425 0.000 0.755 205 A CB -0.001 19.113 19.000 0.191 0.000 1.132 205 A HN 0.651 nan 8.150 nan 0.000 0.458 206 L N 1.229 122.774 121.223 0.537 0.000 2.334 206 L HA 0.562 4.728 4.340 -0.291 0.000 0.270 206 L C 0.982 178.021 176.870 0.280 0.000 1.018 206 L CA -0.314 54.763 54.840 0.394 0.000 0.811 206 L CB 1.695 43.918 42.059 0.273 0.000 1.271 206 L HN 1.073 nan 8.230 nan 0.000 0.443 207 S N 0.655 116.410 115.700 0.093 0.000 3.405 207 S HA -0.236 4.059 4.470 -0.291 0.000 0.373 207 S C -0.514 174.154 174.600 0.113 0.000 0.939 207 S CA 0.693 58.908 58.200 0.025 0.000 1.295 207 S CB -2.439 60.783 63.200 0.037 0.000 0.919 207 S HN 0.549 nan 8.310 nan 0.000 0.535 208 F N -1.196 118.844 119.950 0.150 0.000 2.556 208 F HA 0.909 5.260 4.527 -0.293 0.000 0.327 208 F C -0.528 175.501 175.800 0.382 0.000 1.059 208 F CA -2.108 55.956 58.000 0.108 0.000 0.953 208 F CB 0.876 39.769 39.000 -0.178 0.000 1.227 208 F HN 0.262 nan 8.300 nan 0.000 0.478 209 Y N 2.841 123.443 120.300 0.503 0.000 2.390 209 Y HA 0.503 4.874 4.550 -0.298 0.000 0.324 209 Y C -2.994 173.223 175.900 0.529 0.000 1.151 209 Y CA -2.223 56.188 58.100 0.518 0.000 1.053 209 Y CB 2.310 40.975 38.460 0.341 0.000 1.277 209 Y HN 0.533 nan 8.280 nan 0.000 0.432 210 P HA 0.227 nan 4.420 nan 0.000 0.289 210 P C -0.003 177.350 177.300 0.089 0.000 1.299 210 P CA 0.473 63.295 63.100 -0.463 0.000 0.766 210 P CB 0.906 32.298 31.700 -0.514 0.000 1.226 211 A N -1.224 121.419 122.820 -0.296 0.000 1.930 211 A HA -0.097 4.049 4.320 -0.291 0.000 0.217 211 A C 1.109 178.697 177.584 0.006 0.000 1.175 211 A CA 1.123 52.918 52.037 -0.403 0.000 0.627 211 A CB -1.164 17.183 19.000 -1.089 0.000 0.815 211 A HN 0.472 nan 8.150 nan 0.000 0.443 212 E N -0.247 119.875 120.200 -0.129 0.000 2.708 212 E HA 0.219 4.394 4.350 -0.291 0.000 0.260 212 E C -0.637 175.885 176.600 -0.130 0.000 0.937 212 E CA 0.700 57.014 56.400 -0.143 0.000 0.953 212 E CB 0.163 29.739 29.700 -0.207 0.000 0.915 212 E HN 0.470 nan 8.360 nan 0.000 0.487 213 I N 1.704 122.197 120.570 -0.128 0.000 2.793 213 I HA 0.115 4.111 4.170 -0.291 0.000 0.295 213 I C -1.296 174.748 176.117 -0.122 0.000 1.610 213 I CA -0.234 60.972 61.300 -0.157 0.000 0.986 213 I CB 2.060 39.855 38.000 -0.341 0.000 1.402 213 I HN 0.273 nan 8.210 nan 0.000 0.500 214 T N 6.527 121.014 114.554 -0.111 0.000 2.892 214 T HA 0.471 4.646 4.350 -0.291 0.000 0.311 214 T C -0.966 173.686 174.700 -0.080 0.000 1.033 214 T CA -0.234 61.817 62.100 -0.080 0.000 0.991 214 T CB 1.030 69.860 68.868 -0.062 0.000 0.981 214 T HN 0.273 nan 8.240 nan 0.000 0.457 215 L N 3.811 124.985 121.223 -0.080 0.000 2.295 215 L HA 0.600 4.766 4.340 -0.291 0.000 0.281 215 L C -0.165 176.658 176.870 -0.079 0.000 1.018 215 L CA 0.230 55.011 54.840 -0.099 0.000 0.841 215 L CB 0.989 42.991 42.059 -0.095 0.000 1.218 215 L HN 0.564 nan 8.230 nan 0.000 0.424 216 T N 3.236 117.743 114.554 -0.078 0.000 2.887 216 T HA 0.482 4.657 4.350 -0.291 0.000 0.288 216 T C -1.352 173.342 174.700 -0.011 0.000 1.021 216 T CA -0.181 61.920 62.100 0.002 0.000 1.000 216 T CB 0.904 69.796 68.868 0.040 0.000 1.034 216 T HN 0.440 nan 8.240 nan 0.000 0.467 217 W N 2.799 124.177 121.300 0.131 0.000 2.573 217 W HA 0.556 5.041 4.660 -0.291 0.000 0.326 217 W C -0.058 176.578 176.519 0.195 0.000 1.049 217 W CA -0.633 56.818 57.345 0.177 0.000 1.220 217 W CB 1.246 30.793 29.460 0.145 0.000 1.373 217 W HN 0.542 nan 8.180 nan 0.000 0.507 218 Q N 3.063 123.230 119.800 0.612 0.000 2.359 218 Q HA 0.593 4.759 4.340 -0.291 0.000 0.274 218 Q C -1.334 174.840 176.000 0.290 0.000 1.074 218 Q CA -1.269 54.751 55.803 0.363 0.000 0.810 218 Q CB 2.664 31.536 28.738 0.222 0.000 1.342 218 Q HN 0.584 nan 8.270 nan 0.000 0.427 219 R N 1.949 122.494 120.500 0.076 0.000 2.360 219 R HA 0.222 4.388 4.340 -0.291 0.000 0.318 219 R C -0.998 175.227 176.300 -0.125 0.000 0.950 219 R CA -0.086 55.882 56.100 -0.220 0.000 0.837 219 R CB 0.641 30.645 30.300 -0.494 0.000 1.165 219 R HN 0.859 nan 8.270 nan 0.000 0.458 220 D N 3.423 123.756 120.400 -0.111 0.000 2.870 220 D HA -0.175 4.291 4.640 -0.291 0.000 0.228 220 D C 0.792 177.089 176.300 -0.006 0.000 1.147 220 D CA 1.924 55.894 54.000 -0.050 0.000 0.757 220 D CB -1.049 39.714 40.800 -0.061 0.000 1.091 220 D HN 1.058 nan 8.370 nan 0.000 0.429 221 G N -0.644 108.174 108.800 0.030 0.000 2.234 221 G HA2 -0.361 3.424 3.960 -0.291 0.000 0.260 221 G HA3 -0.361 3.424 3.960 -0.291 0.000 0.260 221 G C 0.099 175.006 174.900 0.012 0.000 0.987 221 G CA 0.582 45.703 45.100 0.034 0.000 0.625 221 G HN 0.498 nan 8.290 nan 0.000 0.532 222 E N 1.352 121.559 120.200 0.012 0.000 2.227 222 E HA 0.415 4.591 4.350 -0.291 0.000 0.282 222 E C -0.444 176.184 176.600 0.046 0.000 1.015 222 E CA -0.811 55.597 56.400 0.012 0.000 0.823 222 E CB 1.045 30.747 29.700 0.004 0.000 1.081 222 E HN 0.192 nan 8.360 nan 0.000 0.396 223 D N 2.282 122.708 120.400 0.044 0.000 2.506 223 D HA -0.067 4.399 4.640 -0.291 0.000 0.234 223 D C -0.063 176.296 176.300 0.099 0.000 1.143 223 D CA 0.546 54.594 54.000 0.079 0.000 0.871 223 D CB 0.739 41.562 40.800 0.039 0.000 1.190 223 D HN 0.283 nan 8.370 nan 0.000 0.459 224 Q N 1.596 121.488 119.800 0.155 0.000 2.263 224 Q HA 0.062 4.228 4.340 -0.291 0.000 0.337 224 Q C 1.301 177.374 176.000 0.121 0.000 0.906 224 Q CA -0.082 55.808 55.803 0.145 0.000 1.124 224 Q CB 0.258 29.123 28.738 0.212 0.000 1.255 224 Q HN 0.603 nan 8.270 nan 0.000 0.435 225 T N -2.078 112.531 114.554 0.091 0.000 2.737 225 T HA -0.205 3.971 4.350 -0.291 0.000 0.269 225 T C 1.510 176.240 174.700 0.049 0.000 1.040 225 T CA 1.111 63.252 62.100 0.068 0.000 1.142 225 T CB 0.183 69.076 68.868 0.042 0.000 0.861 225 T HN 0.140 nan 8.240 nan 0.000 0.456 226 Q N 1.325 121.149 119.800 0.041 0.000 2.297 226 Q HA -0.007 4.159 4.340 -0.291 0.000 0.204 226 Q C 0.766 176.780 176.000 0.023 0.000 0.962 226 Q CA 1.076 56.895 55.803 0.026 0.000 0.879 226 Q CB 0.017 28.768 28.738 0.020 0.000 0.947 226 Q HN 0.773 nan 8.270 nan 0.000 0.462 227 D N 0.537 120.956 120.400 0.031 0.000 2.696 227 D HA 0.124 4.590 4.640 -0.291 0.000 0.269 227 D C -0.483 175.812 176.300 -0.008 0.000 1.319 227 D CA 0.042 54.047 54.000 0.008 0.000 0.826 227 D CB 0.913 41.715 40.800 0.004 0.000 1.086 227 D HN -0.075 nan 8.370 nan 0.000 0.481 228 T N 0.793 115.364 114.554 0.028 0.000 2.807 228 T HA 0.225 4.400 4.350 -0.291 0.000 0.279 228 T C -0.073 174.660 174.700 0.056 0.000 0.993 228 T CA -0.604 61.527 62.100 0.051 0.000 0.970 228 T CB 2.763 71.730 68.868 0.165 0.000 0.950 228 T HN 0.013 nan 8.240 nan 0.000 0.441 229 E N 2.367 122.608 120.200 0.069 0.000 2.313 229 E HA 0.453 4.629 4.350 -0.291 0.000 0.276 229 E C -1.245 175.385 176.600 0.049 0.000 1.031 229 E CA -0.672 55.765 56.400 0.061 0.000 0.857 229 E CB 0.557 30.326 29.700 0.114 0.000 1.040 229 E HN 0.387 nan 8.360 nan 0.000 0.408 230 L N 6.266 127.433 121.223 -0.094 0.000 2.441 230 L HA 0.323 4.489 4.340 -0.291 0.000 0.270 230 L C -1.063 175.592 176.870 -0.360 0.000 0.973 230 L CA -0.846 53.883 54.840 -0.185 0.000 0.842 230 L CB 1.652 43.665 42.059 -0.077 0.000 1.239 230 L HN 0.454 nan 8.230 nan 0.000 0.406 231 V N 1.776 121.301 119.914 -0.649 0.000 2.785 231 V HA 0.582 4.527 4.120 -0.291 0.000 0.300 231 V C 0.132 176.020 176.094 -0.343 0.000 1.062 231 V CA -0.542 61.381 62.300 -0.628 0.000 1.029 231 V CB 1.260 32.480 31.823 -1.005 0.000 1.024 231 V HN 0.933 nan 8.190 nan 0.000 0.477 232 E N 1.601 121.662 120.200 -0.232 0.000 2.366 232 E HA 0.221 4.396 4.350 -0.291 0.000 0.266 232 E C -0.254 176.297 176.600 -0.082 0.000 1.051 232 E CA -0.488 55.833 56.400 -0.131 0.000 0.884 232 E CB 0.653 30.295 29.700 -0.097 0.000 1.006 232 E HN 0.713 nan 8.360 nan 0.000 0.417 233 T N 4.025 118.566 114.554 -0.021 0.000 2.792 233 T HA 0.019 4.195 4.350 -0.291 0.000 0.286 233 T C -0.001 174.762 174.700 0.106 0.000 0.970 233 T CA 0.122 62.271 62.100 0.080 0.000 1.187 233 T CB -0.251 68.670 68.868 0.090 0.000 0.915 233 T HN 0.466 nan 8.240 nan 0.000 0.529 234 R N 3.758 124.352 120.500 0.156 0.000 2.637 234 R HA 0.595 4.761 4.340 -0.291 0.000 0.291 234 R C -3.115 173.312 176.300 0.212 0.000 0.963 234 R CA -2.553 53.642 56.100 0.157 0.000 0.901 234 R CB 1.078 31.431 30.300 0.088 0.000 1.160 234 R HN 0.239 nan 8.270 nan 0.000 0.457 235 P HA 0.060 nan 4.420 nan 0.000 0.275 235 P C -0.219 177.020 177.300 -0.100 0.000 1.227 235 P CA -0.169 62.885 63.100 -0.076 0.000 0.781 235 P CB 1.516 33.182 31.700 -0.056 0.000 0.906 236 A N 2.743 125.442 122.820 -0.202 0.000 2.195 236 A HA 0.376 4.522 4.320 -0.291 0.000 0.210 236 A C 1.565 179.082 177.584 -0.112 0.000 1.165 236 A CA 0.762 52.728 52.037 -0.118 0.000 0.806 236 A CB -1.137 17.787 19.000 -0.128 0.000 0.847 236 A HN 0.699 nan 8.150 nan 0.000 0.482 237 G N 0.519 109.229 108.800 -0.150 0.000 2.147 237 G HA2 -0.261 3.524 3.960 -0.291 0.000 0.244 237 G HA3 -0.261 3.524 3.960 -0.291 0.000 0.244 237 G C 0.093 174.929 174.900 -0.107 0.000 1.005 237 G CA 0.823 45.856 45.100 -0.112 0.000 0.713 237 G HN 0.933 nan 8.290 nan 0.000 0.515 238 D N -1.716 118.605 120.400 -0.133 0.000 2.594 238 D HA 0.410 4.875 4.640 -0.291 0.000 0.256 238 D C 1.473 177.701 176.300 -0.120 0.000 1.393 238 D CA 0.552 54.491 54.000 -0.102 0.000 0.797 238 D CB -0.345 40.406 40.800 -0.082 0.000 1.110 238 D HN 1.470 nan 8.370 nan 0.000 0.495 239 G N 0.360 109.059 108.800 -0.169 0.000 2.175 239 G HA2 -0.234 3.552 3.960 -0.291 0.000 0.244 239 G HA3 -0.234 3.552 3.960 -0.291 0.000 0.244 239 G C 0.409 175.183 174.900 -0.210 0.000 0.982 239 G CA 0.549 45.549 45.100 -0.167 0.000 0.641 239 G HN 0.910 nan 8.290 nan 0.000 0.527 240 T N -1.754 112.616 114.554 -0.306 0.000 2.926 240 T HA 0.818 4.993 4.350 -0.291 0.000 0.289 240 T C -0.423 173.877 174.700 -0.667 0.000 1.054 240 T CA -0.969 60.956 62.100 -0.292 0.000 1.015 240 T CB 2.393 71.193 68.868 -0.113 0.000 1.167 240 T HN 0.428 nan 8.240 nan 0.000 0.526 241 F N 0.090 119.801 119.950 -0.399 0.000 2.579 241 F HA 0.633 4.956 4.527 -0.340 0.000 0.324 241 F C 0.507 175.716 175.800 -0.984 0.000 1.058 241 F CA -0.930 56.700 58.000 -0.615 0.000 0.944 241 F CB 2.303 40.946 39.000 -0.595 0.000 1.245 241 F HN 0.578 nan 8.300 nan 0.000 0.477 242 Q N 1.153 120.820 119.800 -0.221 0.000 2.458 242 Q HA 0.712 4.878 4.340 -0.291 0.000 0.282 242 Q C -1.327 174.888 176.000 0.357 0.000 1.106 242 Q CA -1.363 54.517 55.803 0.128 0.000 0.814 242 Q CB 3.647 32.548 28.738 0.272 0.000 1.425 242 Q HN 0.547 nan 8.270 nan 0.000 0.437 243 K N 0.949 121.639 120.400 0.483 0.000 2.639 243 K HA 0.391 4.536 4.320 -0.291 0.000 0.279 243 K C -2.091 174.605 176.600 0.160 0.000 0.976 243 K CA -0.585 55.855 56.287 0.256 0.000 0.861 243 K CB 1.726 34.403 32.500 0.294 0.000 1.436 243 K HN 0.789 nan 8.250 nan 0.000 0.400 244 W N 0.796 121.982 121.300 -0.189 0.000 3.118 244 W HA 0.809 5.301 4.660 -0.280 0.000 0.328 244 W C -1.956 174.431 176.519 -0.220 0.000 1.239 244 W CA -1.038 56.064 57.345 -0.404 0.000 1.176 244 W CB 1.322 30.185 29.460 -0.995 0.000 1.433 244 W HN 0.679 nan 8.180 nan 0.000 0.562 245 A N 1.455 124.435 122.820 0.266 0.000 2.356 245 A HA 0.866 5.011 4.320 -0.291 0.000 0.310 245 A C -1.252 176.710 177.584 0.630 0.000 1.075 245 A CA -0.540 51.703 52.037 0.342 0.000 0.746 245 A CB 1.231 20.322 19.000 0.153 0.000 1.221 245 A HN 1.269 nan 8.150 nan 0.000 0.443 246 A N 1.291 124.435 122.820 0.541 0.000 2.371 246 A HA 0.795 4.941 4.320 -0.291 0.000 0.311 246 A C -1.123 176.425 177.584 -0.059 0.000 1.068 246 A CA -0.636 51.563 52.037 0.271 0.000 0.744 246 A CB 1.644 20.762 19.000 0.197 0.000 1.239 246 A HN 1.992 nan 8.150 nan 0.000 0.435 247 V N 3.291 122.928 119.914 -0.463 0.000 2.686 247 V HA 0.554 4.499 4.120 -0.291 0.000 0.306 247 V C -0.953 174.783 176.094 -0.597 0.000 1.065 247 V CA -0.465 61.455 62.300 -0.634 0.000 0.894 247 V CB 1.952 33.110 31.823 -1.109 0.000 1.004 247 V HN 0.786 nan 8.190 nan 0.000 0.424 248 V N 7.336 127.001 119.914 -0.415 0.000 2.432 248 V HA 0.466 4.412 4.120 -0.291 0.000 0.271 248 V C -0.027 175.824 176.094 -0.404 0.000 1.046 248 V CA -0.156 61.927 62.300 -0.362 0.000 0.945 248 V CB 1.410 33.094 31.823 -0.232 0.000 0.992 248 V HN 0.643 nan 8.190 nan 0.000 0.471 249 V N 7.695 127.346 119.914 -0.438 0.000 2.588 249 V HA 0.419 4.364 4.120 -0.291 0.000 0.304 249 V C -2.373 173.610 176.094 -0.185 0.000 1.042 249 V CA -2.091 59.967 62.300 -0.404 0.000 0.877 249 V CB 2.587 34.039 31.823 -0.618 0.000 0.996 249 V HN 0.730 nan 8.190 nan 0.000 0.425 250 P HA 0.126 nan 4.420 nan 0.000 0.264 250 P C -0.086 177.231 177.300 0.027 0.000 1.229 250 P CA 0.001 63.108 63.100 0.012 0.000 0.780 250 P CB 0.133 31.874 31.700 0.068 0.000 0.808 251 S N 2.864 118.567 115.700 0.005 0.000 2.702 251 S HA 0.245 4.541 4.470 -0.291 0.000 0.314 251 S C 1.653 176.296 174.600 0.072 0.000 1.244 251 S CA 0.910 59.133 58.200 0.038 0.000 1.058 251 S CB -0.565 62.657 63.200 0.038 0.000 0.783 251 S HN 0.894 nan 8.310 nan 0.000 0.503 252 G N 2.569 111.426 108.800 0.094 0.000 2.179 252 G HA2 -0.206 3.579 3.960 -0.291 0.000 0.220 252 G HA3 -0.206 3.579 3.960 -0.291 0.000 0.220 252 G C 0.214 175.179 174.900 0.109 0.000 0.990 252 G CA 0.067 45.223 45.100 0.094 0.000 0.646 252 G HN 0.640 nan 8.290 nan 0.000 0.517 253 Q N -0.620 119.259 119.800 0.132 0.000 2.135 253 Q HA 0.283 4.448 4.340 -0.291 0.000 0.222 253 Q C 1.524 177.684 176.000 0.266 0.000 0.808 253 Q CA -0.011 55.893 55.803 0.168 0.000 1.049 253 Q CB 0.507 29.349 28.738 0.173 0.000 1.168 253 Q HN 0.486 nan 8.270 nan 0.000 0.483 254 E N 1.175 121.521 120.200 0.244 0.000 2.110 254 E HA -0.256 3.919 4.350 -0.291 0.000 0.193 254 E C 1.622 178.447 176.600 0.374 0.000 0.988 254 E CA 1.568 58.148 56.400 0.299 0.000 0.804 254 E CB 0.018 29.899 29.700 0.301 0.000 0.745 254 E HN 0.430 nan 8.360 nan 0.000 0.458 255 Q N 0.500 120.472 119.800 0.287 0.000 2.443 255 Q HA -0.155 4.011 4.340 -0.291 0.000 0.213 255 Q C 1.413 177.515 176.000 0.170 0.000 0.982 255 Q CA 1.427 57.363 55.803 0.222 0.000 0.894 255 Q CB -0.330 28.498 28.738 0.151 0.000 0.947 255 Q HN 0.290 nan 8.270 nan 0.000 0.480 256 R N -1.420 119.155 120.500 0.124 0.000 2.334 256 R HA 0.195 4.360 4.340 -0.291 0.000 0.212 256 R C -0.457 175.789 176.300 -0.089 0.000 0.897 256 R CA -0.259 55.828 56.100 -0.021 0.000 1.056 256 R CB 0.100 30.323 30.300 -0.128 0.000 1.046 256 R HN 0.107 nan 8.270 nan 0.000 0.513 257 Y N 1.951 122.351 120.300 0.165 0.000 2.310 257 Y HA 0.336 4.712 4.550 -0.291 0.000 0.326 257 Y C 0.444 176.590 175.900 0.410 0.000 1.151 257 Y CA -0.178 58.075 58.100 0.255 0.000 1.195 257 Y CB 1.871 40.385 38.460 0.089 0.000 1.210 257 Y HN 0.014 nan 8.280 nan 0.000 0.483 258 T N -0.564 114.378 114.554 0.648 0.000 3.071 258 T HA 0.349 4.524 4.350 -0.291 0.000 0.311 258 T C -1.003 173.723 174.700 0.044 0.000 1.042 258 T CA -0.884 61.404 62.100 0.314 0.000 1.028 258 T CB 0.364 69.310 68.868 0.130 0.000 1.068 258 T HN 0.826 nan 8.240 nan 0.000 0.451 259 c N 4.809 123.130 118.600 -0.465 0.000 2.463 259 c HA 0.598 4.994 4.570 -0.291 0.000 0.380 259 c C -0.155 173.528 174.090 -0.679 0.000 1.264 259 c CA -0.169 55.633 56.329 -0.877 0.000 2.161 259 c CB -0.689 41.102 42.510 -1.199 0.000 2.515 259 c HN 0.987 nan 8.230 nan 0.000 0.565 260 H N 3.722 122.630 119.070 -0.270 0.000 2.529 260 H HA 0.550 4.931 4.556 -0.292 0.000 0.348 260 H C -0.918 174.321 175.328 -0.147 0.000 1.079 260 H CA -0.346 55.616 56.048 -0.143 0.000 1.198 260 H CB 1.870 31.585 29.762 -0.077 0.000 1.521 260 H HN 0.536 nan 8.280 nan 0.000 0.514 261 V N 3.798 123.694 119.914 -0.029 0.000 2.444 261 V HA 0.232 4.178 4.120 -0.291 0.000 0.294 261 V C -0.340 175.744 176.094 -0.016 0.000 1.022 261 V CA -0.773 61.495 62.300 -0.053 0.000 0.850 261 V CB 1.876 33.655 31.823 -0.074 0.000 0.992 261 V HN 0.714 nan 8.190 nan 0.000 0.426 262 Q N 3.264 123.047 119.800 -0.027 0.000 2.325 262 Q HA 0.684 4.850 4.340 -0.291 0.000 0.270 262 Q C -1.204 174.792 176.000 -0.006 0.000 1.020 262 Q CA -0.574 55.220 55.803 -0.015 0.000 0.785 262 Q CB 2.573 31.292 28.738 -0.032 0.000 1.259 262 Q HN 0.888 nan 8.270 nan 0.000 0.452 263 H N 0.099 119.111 119.070 -0.097 0.000 3.079 263 H HA 0.105 4.484 4.556 -0.295 0.000 0.356 263 H C -0.017 175.282 175.328 -0.049 0.000 1.221 263 H CA -0.369 55.613 56.048 -0.109 0.000 1.185 263 H CB 1.682 31.350 29.762 -0.158 0.000 1.882 263 H HN 0.664 nan 8.280 nan 0.000 0.543 264 E N 2.230 122.179 120.200 -0.418 0.000 2.209 264 E HA -0.120 4.056 4.350 -0.291 0.000 0.196 264 E C 1.585 178.237 176.600 0.087 0.000 0.993 264 E CA 1.208 57.514 56.400 -0.156 0.000 0.819 264 E CB -0.118 29.443 29.700 -0.232 0.000 0.745 264 E HN 0.836 nan 8.360 nan 0.000 0.477 265 G N 0.364 109.398 108.800 0.391 0.000 2.598 265 G HA2 -0.044 3.741 3.960 -0.291 0.000 0.215 265 G HA3 -0.044 3.741 3.960 -0.291 0.000 0.215 265 G C 0.648 175.664 174.900 0.193 0.000 1.131 265 G CA 0.110 45.417 45.100 0.344 0.000 0.785 265 G HN 0.025 nan 8.290 nan 0.000 0.539 266 L N 0.469 121.791 121.223 0.164 0.000 2.317 266 L HA 0.349 4.515 4.340 -0.291 0.000 0.281 266 L C -1.223 175.685 176.870 0.064 0.000 1.024 266 L CA -2.001 52.895 54.840 0.092 0.000 0.810 266 L CB 2.280 44.384 42.059 0.074 0.000 1.240 266 L HN -0.152 nan 8.230 nan 0.000 0.427 267 P HA -0.022 nan 4.420 nan 0.000 0.222 267 P C -0.039 177.277 177.300 0.028 0.000 1.153 267 P CA 0.946 64.067 63.100 0.036 0.000 0.798 267 P CB 0.494 32.213 31.700 0.032 0.000 0.796 268 K N -0.091 120.327 120.400 0.030 0.000 2.469 268 K HA 0.404 4.549 4.320 -0.291 0.000 0.254 268 K C -2.934 173.683 176.600 0.029 0.000 0.939 268 K CA -2.380 53.922 56.287 0.026 0.000 0.812 268 K CB 2.357 34.871 32.500 0.024 0.000 1.301 268 K HN -0.244 nan 8.250 nan 0.000 0.433 269 P HA 0.162 nan 4.420 nan 0.000 0.271 269 P C -0.532 176.790 177.300 0.036 0.000 1.216 269 P CA -0.147 62.974 63.100 0.035 0.000 0.771 269 P CB 0.484 32.210 31.700 0.043 0.000 0.864 270 L N 2.631 123.863 121.223 0.015 0.000 2.350 270 L HA 0.352 4.517 4.340 -0.291 0.000 0.275 270 L C 0.591 177.422 176.870 -0.065 0.000 1.099 270 L CA 0.114 54.945 54.840 -0.015 0.000 0.808 270 L CB 0.582 42.623 42.059 -0.030 0.000 1.149 270 L HN 0.317 nan 8.230 nan 0.000 0.442 271 T N 4.136 118.629 114.554 -0.102 0.000 2.934 271 T HA 0.580 4.755 4.350 -0.291 0.000 0.328 271 T C -0.394 174.197 174.700 -0.181 0.000 1.068 271 T CA -0.540 61.405 62.100 -0.258 0.000 1.018 271 T CB 0.602 69.401 68.868 -0.115 0.000 1.009 271 T HN 0.182 nan 8.240 nan 0.000 0.471 272 L N 1.471 122.567 121.223 -0.211 0.000 2.332 272 L HA 0.830 4.995 4.340 -0.291 0.000 0.269 272 L C 0.228 177.084 176.870 -0.023 0.000 1.016 272 L CA -1.093 53.697 54.840 -0.084 0.000 0.809 272 L CB 1.009 43.043 42.059 -0.043 0.000 1.280 272 L HN 0.377 nan 8.230 nan 0.000 0.447 273 R N -0.032 120.517 120.500 0.082 0.000 2.680 273 R HA 0.266 4.432 4.340 -0.291 0.000 0.269 273 R C -2.030 174.427 176.300 0.261 0.000 1.026 273 R CA -0.688 55.532 56.100 0.200 0.000 0.889 273 R CB 1.945 32.326 30.300 0.135 0.000 1.241 273 R HN 0.810 nan 8.270 nan 0.000 0.463 274 W N 5.096 126.508 121.300 0.187 0.000 2.322 274 W HA 0.278 4.763 4.660 -0.292 0.000 0.307 274 W C -0.751 175.824 176.519 0.094 0.000 1.220 274 W CA 0.403 57.839 57.345 0.151 0.000 1.210 274 W CB 0.641 30.219 29.460 0.197 0.000 1.223 274 W HN 0.838 nan 8.180 nan 0.000 0.511 275 E N 0.000 119.874 120.200 -0.544 0.000 2.725 275 E HA 0.000 4.176 4.350 -0.291 0.000 0.291 275 E CA 0.000 56.214 56.400 -0.309 0.000 0.976 275 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440