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 1pe5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 1 I CB 0.000 37.794 38.000 -0.343 0.000 1.214 2 T N 4.539 119.073 114.554 -0.033 0.000 2.749 2 T HA 0.733 5.083 4.350 0.000 0.000 0.287 2 T C 0.217 174.912 174.700 -0.009 0.000 0.970 2 T CA -0.177 61.920 62.100 -0.004 0.000 0.980 2 T CB 1.512 70.377 68.868 -0.003 0.000 0.924 2 T HN 0.905 nan 8.240 nan 0.000 0.456 3 G N 1.978 110.788 108.800 0.017 0.000 2.677 3 G HA2 0.526 4.486 3.960 0.000 0.000 0.283 3 G HA3 0.526 4.486 3.960 0.000 0.000 0.283 3 G C -1.144 173.795 174.900 0.065 0.000 1.221 3 G CA -0.533 44.581 45.100 0.023 0.000 0.851 3 G HN 0.513 nan 8.290 nan 0.000 0.504 4 T N 1.375 115.997 114.554 0.113 0.000 2.771 4 T HA 0.592 4.942 4.350 0.000 0.000 0.281 4 T C 0.173 174.971 174.700 0.162 0.000 0.982 4 T CA -0.045 62.139 62.100 0.141 0.000 0.978 4 T CB 1.230 70.218 68.868 0.200 0.000 0.930 4 T HN 0.440 nan 8.240 nan 0.000 0.447 5 S N 3.020 118.789 115.700 0.115 0.000 2.549 5 S HA 0.538 5.008 4.470 0.000 0.000 0.279 5 S C 0.725 175.400 174.600 0.126 0.000 1.321 5 S CA -0.608 57.658 58.200 0.110 0.000 1.054 5 S CB 0.452 63.689 63.200 0.063 0.000 0.899 5 S HN 0.912 nan 8.310 nan 0.000 0.497 6 T N -0.977 113.665 114.554 0.146 0.000 2.681 6 T HA 0.701 5.052 4.350 0.000 0.000 0.296 6 T C -1.027 173.736 174.700 0.106 0.000 1.157 6 T CA -0.779 61.401 62.100 0.134 0.000 1.025 6 T CB 0.848 69.829 68.868 0.189 0.000 1.441 6 T HN 0.287 nan 8.240 nan 0.000 0.504 7 V N 0.486 120.445 119.914 0.074 0.000 2.577 7 V HA 0.787 4.907 4.120 0.000 0.000 0.303 7 V C 0.612 176.725 176.094 0.032 0.000 1.042 7 V CA -0.273 62.057 62.300 0.050 0.000 0.872 7 V CB 1.318 33.161 31.823 0.033 0.000 0.998 7 V HN 1.341 nan 8.190 nan 0.000 0.423 8 G N 2.131 110.956 108.800 0.042 0.000 2.820 8 G HA2 0.765 4.725 3.960 0.000 0.000 0.291 8 G HA3 0.765 4.725 3.960 0.000 0.000 0.291 8 G C -1.326 173.590 174.900 0.028 0.000 1.323 8 G CA -0.746 44.387 45.100 0.054 0.000 1.055 8 G HN 0.782 nan 8.290 nan 0.000 0.520 9 V N -1.119 118.815 119.914 0.034 0.000 3.049 9 V HA 0.966 5.086 4.120 0.000 0.000 0.309 9 V C 0.116 176.028 176.094 -0.304 0.000 1.148 9 V CA 0.577 62.834 62.300 -0.071 0.000 0.990 9 V CB 1.808 33.646 31.823 0.026 0.000 1.039 9 V HN 1.653 nan 8.190 nan 0.000 0.430 10 G N 4.073 112.576 108.800 -0.495 0.000 2.634 10 G HA2 0.652 4.612 3.960 0.000 0.000 0.309 10 G HA3 0.652 4.612 3.960 0.000 0.000 0.309 10 G C -1.817 172.719 174.900 -0.606 0.000 1.299 10 G CA -0.964 43.594 45.100 -0.904 0.000 0.798 10 G HN 0.846 nan 8.290 nan 0.000 0.490 11 R N -0.758 119.483 120.500 -0.431 0.000 2.621 11 R HA 0.626 4.967 4.340 0.000 0.000 0.292 11 R C 0.504 176.711 176.300 -0.156 0.000 0.969 11 R CA 0.085 56.093 56.100 -0.153 0.000 0.887 11 R CB 1.651 32.003 30.300 0.086 0.000 1.180 11 R HN 0.901 nan 8.270 nan 0.000 0.450 12 G N 0.818 109.519 108.800 -0.165 0.000 2.543 12 G HA2 0.175 4.135 3.960 0.000 0.000 0.290 12 G HA3 0.175 4.135 3.960 0.000 0.000 0.290 12 G C 0.706 175.560 174.900 -0.075 0.000 1.310 12 G CA -0.572 44.426 45.100 -0.170 0.000 1.025 12 G HN 0.427 nan 8.290 nan 0.000 0.502 13 V N -0.256 119.622 119.914 -0.059 0.000 2.324 13 V HA -0.147 3.973 4.120 0.000 0.000 0.250 13 V C 2.582 178.688 176.094 0.020 0.000 1.060 13 V CA 1.361 63.659 62.300 -0.004 0.000 1.042 13 V CB -0.525 31.307 31.823 0.014 0.000 0.650 13 V HN 0.369 nan 8.190 nan 0.000 0.450 14 L N 0.400 121.633 121.223 0.017 0.000 2.612 14 L HA 0.347 4.687 4.340 0.000 0.000 0.230 14 L C 1.736 178.615 176.870 0.015 0.000 1.140 14 L CA 1.310 56.164 54.840 0.023 0.000 0.896 14 L CB -0.633 41.443 42.059 0.029 0.000 1.065 14 L HN 0.476 nan 8.230 nan 0.000 0.447 15 G N -0.794 108.012 108.800 0.010 0.000 2.143 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 15 G C -0.092 174.815 174.900 0.011 0.000 0.981 15 G CA 0.272 45.385 45.100 0.022 0.000 0.665 15 G HN 0.473 nan 8.290 nan 0.000 0.528 16 D N 0.111 120.497 120.400 -0.023 0.000 2.255 16 D HA 0.435 5.076 4.640 0.000 0.000 0.249 16 D C 0.289 176.546 176.300 -0.072 0.000 1.078 16 D CA -0.441 53.533 54.000 -0.043 0.000 0.896 16 D CB 1.118 41.878 40.800 -0.067 0.000 1.194 16 D HN 0.450 nan 8.370 nan 0.000 0.429 17 Q N 0.980 120.756 119.800 -0.040 0.000 2.261 17 Q HA 0.279 4.619 4.340 0.000 0.000 0.252 17 Q C -0.583 175.331 176.000 -0.144 0.000 0.915 17 Q CA -0.576 55.203 55.803 -0.040 0.000 0.915 17 Q CB 0.805 29.598 28.738 0.091 0.000 1.204 17 Q HN 0.595 nan 8.270 nan 0.000 0.421 18 K N 2.023 122.289 120.400 -0.224 0.000 2.495 18 K HA 0.502 4.822 4.320 0.000 0.000 0.268 18 K C -1.086 175.407 176.600 -0.178 0.000 1.008 18 K CA -1.078 55.037 56.287 -0.286 0.000 0.882 18 K CB 1.081 33.180 32.500 -0.668 0.000 1.443 18 K HN 0.405 nan 8.250 nan 0.000 0.447 19 N N 1.196 119.854 118.700 -0.071 0.000 2.456 19 N HA 0.514 5.254 4.740 0.000 0.000 0.296 19 N C -0.412 175.125 175.510 0.045 0.000 1.102 19 N CA -0.532 52.512 53.050 -0.009 0.000 0.924 19 N CB 1.280 39.786 38.487 0.032 0.000 1.186 19 N HN 0.603 nan 8.380 nan 0.000 0.492 20 I N -1.782 118.790 120.570 0.003 0.000 2.828 20 I HA 0.490 4.660 4.170 0.000 0.000 0.302 20 I C -0.688 175.451 176.117 0.036 0.000 1.101 20 I CA -1.058 60.266 61.300 0.040 0.000 1.031 20 I CB 2.030 39.994 38.000 -0.060 0.000 1.231 20 I HN 0.162 nan 8.210 nan 0.000 0.427 21 N N 2.644 121.387 118.700 0.072 0.000 2.430 21 N HA 0.440 5.180 4.740 0.000 0.000 0.265 21 N C -0.346 175.238 175.510 0.124 0.000 1.100 21 N CA -0.093 52.999 53.050 0.070 0.000 0.961 21 N CB 1.272 39.764 38.487 0.008 0.000 1.075 21 N HN 0.781 nan 8.380 nan 0.000 0.478 22 T N -1.263 113.360 114.554 0.115 0.000 2.883 22 T HA 0.581 4.931 4.350 0.000 0.000 0.284 22 T C -0.257 174.573 174.700 0.217 0.000 1.041 22 T CA -0.793 61.403 62.100 0.159 0.000 1.007 22 T CB 1.720 70.736 68.868 0.246 0.000 1.220 22 T HN 0.140 nan 8.240 nan 0.000 0.552 23 T N 1.271 116.000 114.554 0.292 0.000 2.861 23 T HA 0.502 4.852 4.350 0.000 0.000 0.287 23 T C -1.947 172.989 174.700 0.394 0.000 1.003 23 T CA -0.460 61.810 62.100 0.285 0.000 0.977 23 T CB 1.022 70.006 68.868 0.193 0.000 0.996 23 T HN 0.629 nan 8.240 nan 0.000 0.448 24 Y N 2.105 122.488 120.300 0.139 0.000 2.328 24 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 24 Y C -0.216 175.681 175.900 -0.005 0.000 0.966 24 Y CA -0.895 57.177 58.100 -0.047 0.000 1.136 24 Y CB 1.415 39.781 38.460 -0.157 0.000 1.170 24 Y HN 0.565 nan 8.280 nan 0.000 0.470 25 S N 5.186 120.603 115.700 -0.472 0.000 2.385 25 S HA 0.330 4.800 4.470 0.000 0.000 0.191 25 S C 0.327 174.702 174.600 -0.375 0.000 1.196 25 S CA 0.399 58.349 58.200 -0.418 0.000 1.178 25 S CB -0.251 62.891 63.200 -0.097 0.000 1.258 25 S HN 1.380 nan 8.310 nan 0.000 0.430 26 T N 2.585 116.690 114.554 -0.748 0.000 12.724 26 T HA -0.301 4.049 4.350 0.000 0.000 0.418 26 T C 0.159 174.598 174.700 -0.434 0.000 1.446 26 T CA 1.795 63.625 62.100 -0.450 0.000 2.382 26 T CB -1.960 66.771 68.868 -0.229 0.000 2.829 26 T HN 0.649 nan 8.240 nan 0.000 0.744 27 Y N 0.217 120.370 120.300 -0.245 0.000 2.596 27 Y HA 0.698 5.248 4.550 0.000 0.000 0.326 27 Y C 0.096 175.792 175.900 -0.340 0.000 1.167 27 Y CA -1.115 56.817 58.100 -0.279 0.000 1.246 27 Y CB 0.942 39.090 38.460 -0.520 0.000 1.347 27 Y HN 0.345 nan 8.280 nan 0.000 0.515 28 Y N 0.409 120.796 120.300 0.144 0.000 2.328 28 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 28 Y C -1.027 174.887 175.900 0.023 0.000 1.008 28 Y CA -0.704 57.525 58.100 0.214 0.000 1.129 28 Y CB 0.499 39.107 38.460 0.246 0.000 1.185 28 Y HN 0.356 nan 8.280 nan 0.000 0.476 29 Y N 1.865 122.386 120.300 0.369 0.000 2.528 29 Y HA 0.418 4.968 4.550 -0.000 0.000 0.335 29 Y C -0.122 175.849 175.900 0.119 0.000 1.093 29 Y CA -1.226 57.026 58.100 0.255 0.000 1.134 29 Y CB 1.229 39.775 38.460 0.143 0.000 1.253 29 Y HN 0.377 nan 8.280 nan 0.000 0.478 30 L N 3.076 124.376 121.223 0.129 0.000 2.384 30 L HA 0.185 4.526 4.340 0.000 0.000 0.258 30 L C -0.355 176.378 176.870 -0.228 0.000 1.266 30 L CA 0.329 54.926 54.840 -0.405 0.000 1.162 30 L CB -0.383 41.278 42.059 -0.663 0.000 1.375 30 L HN 0.550 nan 8.230 nan 0.000 0.420 31 Q N 1.878 121.648 119.800 -0.050 0.000 2.294 31 Q HA 0.184 4.524 4.340 0.000 0.000 0.264 31 Q C -1.390 174.577 176.000 -0.055 0.000 0.992 31 Q CA -0.717 55.027 55.803 -0.098 0.000 0.747 31 Q CB 2.113 30.819 28.738 -0.054 0.000 1.262 31 Q HN 0.289 nan 8.270 nan 0.000 0.452 32 D N 3.063 123.392 120.400 -0.117 0.000 2.373 32 D HA 0.186 4.826 4.640 0.000 0.000 0.227 32 D C -0.302 175.860 176.300 -0.230 0.000 1.091 32 D CA -0.217 53.709 54.000 -0.124 0.000 0.840 32 D CB 0.906 41.579 40.800 -0.212 0.000 1.060 32 D HN 0.656 nan 8.370 nan 0.000 0.502 33 N N 1.275 119.895 118.700 -0.134 0.000 2.398 33 N HA -0.035 4.705 4.740 0.000 0.000 0.188 33 N C 1.278 176.719 175.510 -0.116 0.000 1.122 33 N CA 0.431 53.408 53.050 -0.120 0.000 0.866 33 N CB 0.481 38.940 38.487 -0.047 0.000 0.970 33 N HN 0.479 nan 8.380 nan 0.000 0.462 34 T N -2.079 112.393 114.554 -0.137 0.000 3.088 34 T HA 0.131 4.481 4.350 0.000 0.000 0.259 34 T C 0.746 175.329 174.700 -0.196 0.000 1.122 34 T CA 0.225 62.248 62.100 -0.127 0.000 1.095 34 T CB 0.143 68.952 68.868 -0.099 0.000 0.930 34 T HN -0.009 nan 8.240 nan 0.000 0.508 35 R N 0.980 121.282 120.500 -0.329 0.000 2.388 35 R HA 0.555 4.895 4.340 0.000 0.000 0.314 35 R C 1.188 177.162 176.300 -0.544 0.000 0.959 35 R CA -0.064 55.657 56.100 -0.632 0.000 0.851 35 R CB 1.301 30.991 30.300 -1.016 0.000 1.168 35 R HN 0.360 nan 8.270 nan 0.000 0.472 36 G N 2.743 111.372 108.800 -0.285 0.000 2.627 36 G HA2 -0.372 3.588 3.960 0.000 0.000 0.312 36 G HA3 -0.372 3.588 3.960 0.000 0.000 0.312 36 G C 0.127 174.998 174.900 -0.047 0.000 1.299 36 G CA 0.507 45.576 45.100 -0.051 0.000 0.989 36 G HN 0.658 nan 8.290 nan 0.000 0.547 37 D N 2.896 123.302 120.400 0.010 0.000 2.323 37 D HA 0.434 5.074 4.640 0.000 0.000 0.239 37 D C 1.257 177.641 176.300 0.140 0.000 1.129 37 D CA 1.803 55.847 54.000 0.075 0.000 0.865 37 D CB -0.406 40.454 40.800 0.100 0.000 0.913 37 D HN 1.674 nan 8.370 nan 0.000 0.517 38 G N 0.331 109.118 108.800 -0.023 0.000 2.617 38 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 38 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 38 G C -0.948 173.804 174.900 -0.247 0.000 1.214 38 G CA -0.996 43.966 45.100 -0.230 0.000 0.796 38 G HN 0.135 nan 8.290 nan 0.000 0.654 39 I N 0.715 120.983 120.570 -0.502 0.000 2.436 39 I HA 0.620 4.790 4.170 0.000 0.000 0.289 39 I C -0.580 175.313 176.117 -0.372 0.000 1.010 39 I CA -0.714 60.432 61.300 -0.258 0.000 1.098 39 I CB 1.519 39.333 38.000 -0.310 0.000 1.266 39 I HN 0.358 nan 8.210 nan 0.000 0.434 40 F N 3.213 123.276 119.950 0.188 0.000 2.529 40 F HA 0.513 5.040 4.527 0.000 0.000 0.320 40 F C 0.130 176.032 175.800 0.170 0.000 1.118 40 F CA -0.660 57.430 58.000 0.149 0.000 0.915 40 F CB 2.255 41.340 39.000 0.141 0.000 1.161 40 F HN 0.193 nan 8.300 nan 0.000 0.445 41 T N 2.464 117.115 114.554 0.161 0.000 2.824 41 T HA 0.548 4.898 4.350 0.000 0.000 0.282 41 T C -1.239 173.500 174.700 0.066 0.000 0.993 41 T CA -0.687 61.523 62.100 0.184 0.000 0.967 41 T CB 0.789 69.724 68.868 0.110 0.000 0.960 41 T HN 0.320 nan 8.240 nan 0.000 0.441 42 Y N 0.734 121.221 120.300 0.311 0.000 2.562 42 Y HA 0.515 5.065 4.550 -0.000 0.000 0.343 42 Y C 0.121 176.258 175.900 0.395 0.000 1.025 42 Y CA -1.196 57.100 58.100 0.328 0.000 1.082 42 Y CB 1.403 39.984 38.460 0.201 0.000 1.264 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.699 121.387 120.400 0.481 0.000 2.280 43 D HA 0.414 5.054 4.640 0.000 0.000 0.236 43 D C 0.065 176.514 176.300 0.249 0.000 1.082 43 D CA -0.193 54.027 54.000 0.366 0.000 0.834 43 D CB 1.832 42.618 40.800 -0.024 0.000 1.100 43 D HN 0.675 nan 8.370 nan 0.000 0.486 44 A N 3.900 126.871 122.820 0.252 0.000 2.251 44 A HA 0.066 4.386 4.320 0.000 0.000 0.209 44 A C 0.808 178.455 177.584 0.106 0.000 1.187 44 A CA 0.058 52.204 52.037 0.182 0.000 0.823 44 A CB -0.399 18.740 19.000 0.233 0.000 0.846 44 A HN 0.752 nan 8.150 nan 0.000 0.486 45 K N -1.861 118.572 120.400 0.054 0.000 3.077 45 K HA -0.293 4.027 4.320 0.000 0.000 0.264 45 K C -0.474 176.077 176.600 -0.081 0.000 1.008 45 K CA 0.901 57.113 56.287 -0.125 0.000 0.740 45 K CB -2.668 29.797 32.500 -0.058 0.000 1.273 45 K HN 0.734 nan 8.250 nan 0.000 0.477 46 Y N -3.182 117.203 120.300 0.141 0.000 4.668 46 Y HA -0.354 4.196 4.550 -0.000 0.000 0.234 46 Y C 0.849 176.729 175.900 -0.034 0.000 1.056 46 Y CA 0.449 58.588 58.100 0.065 0.000 2.025 46 Y CB -1.156 37.341 38.460 0.060 0.000 1.613 46 Y HN 0.315 nan 8.280 nan 0.000 0.653 47 R N 0.041 120.581 120.500 0.067 0.000 0.000 47 R HA 0.560 4.901 4.340 0.000 0.000 0.000 47 R C 1.176 177.355 176.300 -0.201 0.000 0.000 47 R CA 0.181 56.259 56.100 -0.037 0.000 0.000 47 R CB 0.646 30.948 30.300 0.003 0.000 0.000 47 R HN 0.142 nan 8.270 nan 0.000 0.000 48 T N -3.565 110.870 114.554 -0.197 0.000 3.044 48 T HA 0.114 4.464 4.350 0.000 0.000 0.260 48 T C 0.497 175.244 174.700 0.077 0.000 1.019 48 T CA -0.181 61.784 62.100 -0.226 0.000 0.921 48 T CB 0.183 68.902 68.868 -0.248 0.000 1.053 48 T HN 0.269 nan 8.240 nan 0.000 0.533 49 T N 3.157 117.733 114.554 0.036 0.000 2.851 49 T HA 0.542 4.892 4.350 0.000 0.000 0.298 49 T C -0.353 174.379 174.700 0.053 0.000 0.977 49 T CA -0.109 62.016 62.100 0.040 0.000 1.126 49 T CB 0.270 69.147 68.868 0.015 0.000 0.916 49 T HN 0.297 nan 8.240 nan 0.000 0.529 50 L N 5.647 126.882 121.223 0.020 0.000 2.341 50 L HA 0.436 4.776 4.340 0.000 0.000 0.267 50 L C -1.060 175.739 176.870 -0.118 0.000 1.009 50 L CA -1.971 52.844 54.840 -0.041 0.000 0.819 50 L CB 1.978 43.996 42.059 -0.068 0.000 1.323 50 L HN 0.468 nan 8.230 nan 0.000 0.425 51 P HA 0.184 nan 4.420 nan 0.000 0.235 51 P C 0.522 177.737 177.300 -0.141 0.000 1.177 51 P CA 0.586 63.487 63.100 -0.332 0.000 0.785 51 P CB 0.733 31.876 31.700 -0.927 0.000 0.885 52 G N -0.356 108.418 108.800 -0.044 0.000 2.472 52 G HA2 -0.106 3.854 3.960 0.000 0.000 0.205 52 G HA3 -0.106 3.854 3.960 0.000 0.000 0.205 52 G C -0.931 174.100 174.900 0.217 0.000 1.270 52 G CA -0.432 44.726 45.100 0.097 0.000 0.974 52 G HN 0.174 nan 8.290 nan 0.000 0.542 53 S N -0.136 115.723 115.700 0.265 0.000 2.462 53 S HA 0.578 5.048 4.470 0.000 0.000 0.294 53 S C 0.283 175.057 174.600 0.290 0.000 1.144 53 S CA -0.374 57.966 58.200 0.234 0.000 1.088 53 S CB 1.501 64.731 63.200 0.051 0.000 1.009 53 S HN 1.160 nan 8.310 nan 0.000 0.484 54 L N 4.510 125.837 121.223 0.173 0.000 2.525 54 L HA 0.114 4.454 4.340 0.000 0.000 0.278 54 L C -0.057 176.894 176.870 0.135 0.000 1.218 54 L CA 0.158 54.903 54.840 -0.159 0.000 0.878 54 L CB 0.152 42.147 42.059 -0.107 0.000 1.127 54 L HN 0.727 nan 8.230 nan 0.000 0.492 55 W N 6.732 128.012 121.300 -0.033 0.000 2.308 55 W HA 0.442 5.103 4.660 0.001 0.000 0.324 55 W C -0.628 175.941 176.519 0.082 0.000 1.387 55 W CA -0.291 57.086 57.345 0.054 0.000 1.250 55 W CB 0.697 30.164 29.460 0.011 0.000 1.257 55 W HN 0.748 nan 8.180 nan 0.000 0.554 56 A N 5.153 127.913 122.820 -0.100 0.000 2.342 56 A HA 0.477 4.798 4.320 0.000 0.000 0.323 56 A C -1.499 176.004 177.584 -0.136 0.000 1.125 56 A CA -0.565 51.261 52.037 -0.352 0.000 0.785 56 A CB 1.603 20.127 19.000 -0.794 0.000 1.221 56 A HN 0.617 nan 8.150 nan 0.000 0.463 57 D N 0.947 121.405 120.400 0.096 0.000 2.819 57 D HA 0.608 5.248 4.640 0.000 0.000 0.232 57 D C 0.729 177.209 176.300 0.299 0.000 1.160 57 D CA 0.161 54.251 54.000 0.149 0.000 0.858 57 D CB 1.993 42.754 40.800 -0.065 0.000 1.610 57 D HN 0.474 nan 8.370 nan 0.000 0.481 58 A N 2.430 125.394 122.820 0.239 0.000 2.016 58 A HA 0.009 4.329 4.320 0.000 0.000 0.217 58 A C 0.991 178.708 177.584 0.222 0.000 1.162 58 A CA 1.438 53.617 52.037 0.237 0.000 0.662 58 A CB -0.092 18.990 19.000 0.138 0.000 0.812 58 A HN 0.667 nan 8.150 nan 0.000 0.450 59 D N -3.797 116.621 120.400 0.029 0.000 2.563 59 D HA 0.109 4.749 4.640 0.000 0.000 0.237 59 D C 0.255 176.265 176.300 -0.483 0.000 1.282 59 D CA -0.088 53.853 54.000 -0.099 0.000 0.816 59 D CB -0.720 40.027 40.800 -0.088 0.000 1.066 59 D HN 0.092 nan 8.370 nan 0.000 0.501 60 N N 0.321 118.611 118.700 -0.683 0.000 2.800 60 N HA -0.183 4.558 4.740 0.000 0.000 0.250 60 N C -1.097 174.167 175.510 -0.411 0.000 1.078 60 N CA 0.837 53.454 53.050 -0.721 0.000 0.804 60 N CB -0.746 36.946 38.487 -1.325 0.000 1.135 60 N HN 0.490 nan 8.380 nan 0.000 0.565 61 Q N -0.336 119.150 119.800 -0.523 0.000 2.330 61 Q HA 0.372 4.712 4.340 0.000 0.000 0.269 61 Q C -0.692 175.010 176.000 -0.498 0.000 1.022 61 Q CA -0.314 55.341 55.803 -0.246 0.000 0.796 61 Q CB 0.844 29.607 28.738 0.043 0.000 1.271 61 Q HN 0.264 nan 8.270 nan 0.000 0.450 62 F N 1.931 121.682 119.950 -0.332 0.000 2.471 62 F HA 0.330 4.857 4.527 -0.000 0.000 0.318 62 F C 0.230 175.785 175.800 -0.408 0.000 1.308 62 F CA -0.301 57.532 58.000 -0.279 0.000 1.162 62 F CB 0.283 39.094 39.000 -0.315 0.000 1.383 62 F HN 0.518 nan 8.300 nan 0.000 0.552 63 F N 0.581 120.590 119.950 0.099 0.000 2.678 63 F HA 0.402 4.929 4.527 -0.000 0.000 0.305 63 F C 1.491 177.346 175.800 0.091 0.000 1.090 63 F CA -0.392 57.653 58.000 0.075 0.000 1.272 63 F CB 0.076 39.095 39.000 0.033 0.000 1.060 63 F HN 0.230 nan 8.300 nan 0.000 0.576 64 A N 0.357 123.330 122.820 0.254 0.000 2.407 64 A HA 0.295 4.615 4.320 0.000 0.000 0.248 64 A C 1.533 179.265 177.584 0.247 0.000 1.082 64 A CA 0.349 52.528 52.037 0.237 0.000 0.785 64 A CB 0.208 19.359 19.000 0.251 0.000 1.020 64 A HN 0.346 nan 8.150 nan 0.000 0.489 65 S N 0.844 116.683 115.700 0.232 0.000 2.423 65 S HA -0.228 4.242 4.470 0.000 0.000 0.231 65 S C 1.599 176.381 174.600 0.304 0.000 1.014 65 S CA 1.603 59.939 58.200 0.226 0.000 0.965 65 S CB -0.726 62.584 63.200 0.184 0.000 0.785 65 S HN 0.804 nan 8.310 nan 0.000 0.495 66 Y N 2.593 123.040 120.300 0.244 0.000 2.403 66 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 66 Y C 1.303 177.521 175.900 0.530 0.000 1.143 66 Y CA 1.515 59.828 58.100 0.356 0.000 1.257 66 Y CB -0.219 38.383 38.460 0.237 0.000 0.984 66 Y HN 0.215 nan 8.280 nan 0.000 0.550 67 D N -0.303 120.364 120.400 0.445 0.000 2.277 67 D HA -0.045 4.595 4.640 0.000 0.000 0.208 67 D C 2.229 178.465 176.300 -0.108 0.000 0.962 67 D CA 0.929 55.075 54.000 0.243 0.000 0.865 67 D CB -0.348 40.624 40.800 0.288 0.000 0.939 67 D HN 0.452 nan 8.370 nan 0.000 0.510 68 A N 1.984 124.785 122.820 -0.032 0.000 1.873 68 A HA -0.164 4.157 4.320 0.000 0.000 0.218 68 A C -0.236 177.217 177.584 -0.220 0.000 1.193 68 A CA 1.546 53.517 52.037 -0.110 0.000 0.629 68 A CB -1.556 17.436 19.000 -0.013 0.000 0.826 68 A HN 0.203 nan 8.150 nan 0.000 0.447 69 P HA -0.029 nan 4.420 nan 0.000 0.219 69 P C 1.508 178.554 177.300 -0.423 0.000 1.150 69 P CA 1.741 64.651 63.100 -0.318 0.000 0.814 69 P CB -0.121 31.350 31.700 -0.382 0.000 0.787 70 A N -0.500 121.968 122.820 -0.586 0.000 1.930 70 A HA -0.069 4.251 4.320 0.000 0.000 0.215 70 A C 2.318 179.549 177.584 -0.589 0.000 1.176 70 A CA 1.203 52.813 52.037 -0.711 0.000 0.632 70 A CB -1.573 16.531 19.000 -1.495 0.000 0.819 70 A HN -0.001 nan 8.150 nan 0.000 0.445 71 V N 0.848 120.416 119.914 -0.576 0.000 2.287 71 V HA -0.280 3.840 4.120 0.000 0.000 0.248 71 V C 2.190 178.065 176.094 -0.366 0.000 1.053 71 V CA 2.459 64.466 62.300 -0.487 0.000 1.027 71 V CB -0.737 30.827 31.823 -0.432 0.000 0.646 71 V HN 0.504 nan 8.190 nan 0.000 0.447 72 D N 0.091 120.269 120.400 -0.370 0.000 2.117 72 D HA -0.075 4.565 4.640 0.000 0.000 0.198 72 D C 2.234 178.369 176.300 -0.275 0.000 0.982 72 D CA 1.565 55.321 54.000 -0.406 0.000 0.828 72 D CB -0.355 40.285 40.800 -0.267 0.000 0.967 72 D HN 0.430 nan 8.370 nan 0.000 0.464 73 A N 0.366 123.029 122.820 -0.261 0.000 1.902 73 A HA -0.243 4.077 4.320 0.000 0.000 0.217 73 A C 2.053 179.608 177.584 -0.049 0.000 1.181 73 A CA 1.868 53.775 52.037 -0.216 0.000 0.623 73 A CB -0.822 18.026 19.000 -0.253 0.000 0.818 73 A HN 0.268 nan 8.150 nan 0.000 0.443 74 H N -2.388 116.567 119.070 -0.193 0.000 2.326 74 H HA -0.143 4.414 4.556 0.000 0.000 0.301 74 H C 1.836 177.096 175.328 -0.114 0.000 1.081 74 H CA 2.115 58.069 56.048 -0.156 0.000 1.334 74 H CB -0.417 29.182 29.762 -0.273 0.000 1.385 74 H HN 0.580 nan 8.280 nan 0.000 0.504 75 Y N -0.384 119.759 120.300 -0.260 0.000 2.200 75 Y HA -0.249 4.301 4.550 0.000 0.000 0.290 75 Y C 1.833 177.627 175.900 -0.177 0.000 1.137 75 Y CA 1.729 59.649 58.100 -0.300 0.000 1.163 75 Y CB -0.442 37.760 38.460 -0.430 0.000 0.988 75 Y HN 0.301 nan 8.280 nan 0.000 0.518 76 Y N -0.834 119.517 120.300 0.085 0.000 2.293 76 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 76 Y C 2.584 178.481 175.900 -0.004 0.000 1.137 76 Y CA 0.187 58.314 58.100 0.045 0.000 1.202 76 Y CB -0.310 38.187 38.460 0.062 0.000 0.990 76 Y HN 0.256 nan 8.280 nan 0.000 0.537 77 A N 0.426 123.319 122.820 0.122 0.000 1.933 77 A HA -0.122 4.198 4.320 0.000 0.000 0.218 77 A C 2.463 180.078 177.584 0.051 0.000 1.175 77 A CA 1.659 53.761 52.037 0.109 0.000 0.628 77 A CB -1.395 17.646 19.000 0.068 0.000 0.814 77 A HN 0.474 nan 8.150 nan 0.000 0.444 78 G N -0.322 108.408 108.800 -0.116 0.000 2.421 78 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 78 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 78 G C 1.521 176.417 174.900 -0.008 0.000 1.171 78 G CA 1.337 46.347 45.100 -0.149 0.000 0.775 78 G HN 0.323 nan 8.290 nan 0.000 0.543 79 V N 1.105 120.985 119.914 -0.058 0.000 2.332 79 V HA -0.215 3.905 4.120 0.000 0.000 0.248 79 V C 3.164 179.360 176.094 0.169 0.000 1.055 79 V CA 2.420 64.771 62.300 0.085 0.000 1.038 79 V CB -1.101 30.800 31.823 0.130 0.000 0.651 79 V HN 0.407 nan 8.190 nan 0.000 0.450 80 T N -0.922 113.732 114.554 0.165 0.000 2.746 80 T HA -0.253 4.097 4.350 0.000 0.000 0.267 80 T C 1.738 176.596 174.700 0.264 0.000 1.039 80 T CA 2.114 64.327 62.100 0.188 0.000 1.142 80 T CB -0.429 68.567 68.868 0.213 0.000 0.866 80 T HN 0.609 nan 8.240 nan 0.000 0.444 81 Y N 2.356 122.736 120.300 0.134 0.000 2.165 81 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 81 Y C 1.996 177.937 175.900 0.069 0.000 1.155 81 Y CA 1.590 59.758 58.100 0.115 0.000 1.164 81 Y CB -0.340 38.140 38.460 0.034 0.000 0.978 81 Y HN 0.133 nan 8.280 nan 0.000 0.513 82 D N -0.715 119.826 120.400 0.236 0.000 2.117 82 D HA -0.250 4.390 4.640 0.000 0.000 0.197 82 D C 1.921 178.139 176.300 -0.137 0.000 0.987 82 D CA 1.775 55.848 54.000 0.122 0.000 0.829 82 D CB -0.970 39.967 40.800 0.228 0.000 0.961 82 D HN 0.570 nan 8.370 nan 0.000 0.460 83 Y N 0.406 120.434 120.300 -0.454 0.000 2.053 83 Y HA -0.362 4.189 4.550 0.000 0.000 0.277 83 Y C 2.258 177.792 175.900 -0.609 0.000 1.159 83 Y CA 1.740 59.270 58.100 -0.949 0.000 1.125 83 Y CB -0.638 37.257 38.460 -0.941 0.000 0.969 83 Y HN -0.031 nan 8.280 nan 0.000 0.492 84 Y N 0.579 120.654 120.300 -0.375 0.000 2.207 84 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 84 Y C 2.709 178.315 175.900 -0.490 0.000 1.156 84 Y CA 2.106 59.949 58.100 -0.429 0.000 1.182 84 Y CB -0.326 37.980 38.460 -0.257 0.000 0.979 84 Y HN 0.158 nan 8.280 nan 0.000 0.521 85 K N 0.071 120.263 120.400 -0.347 0.000 2.031 85 K HA -0.148 4.172 4.320 0.000 0.000 0.205 85 K C 1.708 178.141 176.600 -0.277 0.000 1.049 85 K CA 1.575 57.667 56.287 -0.325 0.000 0.939 85 K CB -0.051 32.230 32.500 -0.364 0.000 0.717 85 K HN 0.167 nan 8.250 nan 0.000 0.438 86 N N 0.207 118.739 118.700 -0.282 0.000 2.216 86 N HA -0.105 4.635 4.740 0.000 0.000 0.183 86 N C 1.708 177.018 175.510 -0.334 0.000 1.017 86 N CA 1.195 54.114 53.050 -0.218 0.000 0.861 86 N CB -0.004 38.438 38.487 -0.075 0.000 0.986 86 N HN 0.047 nan 8.380 nan 0.000 0.428 87 V N 0.029 119.574 119.914 -0.616 0.000 2.685 87 V HA -0.018 4.103 4.120 0.000 0.000 0.244 87 V C 1.185 176.728 176.094 -0.919 0.000 1.054 87 V CA 1.071 62.877 62.300 -0.824 0.000 1.076 87 V CB -0.219 30.827 31.823 -1.295 0.000 0.725 87 V HN 0.355 nan 8.190 nan 0.000 0.467 88 H N -0.941 117.772 119.070 -0.595 0.000 2.893 88 H HA 0.309 4.865 4.556 0.000 0.000 0.270 88 H C 0.583 175.665 175.328 -0.410 0.000 1.095 88 H CA -0.154 55.516 56.048 -0.630 0.000 1.186 88 H CB 0.270 29.302 29.762 -1.216 0.000 1.562 88 H HN 0.354 nan 8.280 nan 0.000 0.536 89 N N 1.402 119.960 118.700 -0.237 0.000 2.758 89 N HA -0.190 4.550 4.740 0.000 0.000 0.248 89 N C -0.037 175.405 175.510 -0.114 0.000 1.076 89 N CA 0.337 53.296 53.050 -0.151 0.000 0.696 89 N CB -0.477 37.952 38.487 -0.097 0.000 0.979 89 N HN 0.443 nan 8.380 nan 0.000 0.550 90 R N 0.930 121.348 120.500 -0.136 0.000 2.387 90 R HA 0.435 4.776 4.340 0.000 0.000 0.314 90 R C -0.246 175.934 176.300 -0.200 0.000 0.958 90 R CA -0.554 55.487 56.100 -0.098 0.000 0.846 90 R CB 0.785 31.069 30.300 -0.026 0.000 1.147 90 R HN 0.107 nan 8.270 nan 0.000 0.447 91 L N 4.418 125.534 121.223 -0.179 0.000 2.282 91 L HA 0.246 4.586 4.340 0.000 0.000 0.287 91 L C 0.475 177.222 176.870 -0.205 0.000 1.075 91 L CA -0.061 54.658 54.840 -0.201 0.000 0.839 91 L CB 0.870 42.882 42.059 -0.079 0.000 1.219 91 L HN 0.984 nan 8.230 nan 0.000 0.434 92 S N 1.887 117.417 115.700 -0.284 0.000 3.585 92 S HA -0.303 4.167 4.470 0.000 0.000 0.638 92 S C 0.895 175.320 174.600 -0.292 0.000 2.340 92 S CA 1.126 59.225 58.200 -0.169 0.000 2.517 92 S CB -0.441 62.692 63.200 -0.111 0.000 0.329 92 S HN 0.737 nan 8.310 nan 0.000 1.795 93 Y N 1.119 121.261 120.300 -0.264 0.000 2.293 93 Y HA 0.150 4.700 4.550 0.000 0.000 0.291 93 Y C 1.814 177.428 175.900 -0.476 0.000 1.137 93 Y CA 1.453 59.310 58.100 -0.405 0.000 1.202 93 Y CB -0.570 37.639 38.460 -0.418 0.000 0.990 93 Y HN 0.618 nan 8.280 nan 0.000 0.537 94 D N -0.560 119.351 120.400 -0.816 0.000 2.349 94 D HA 0.151 4.792 4.640 0.000 0.000 0.214 94 D C 1.777 177.886 176.300 -0.318 0.000 1.063 94 D CA 0.422 54.000 54.000 -0.704 0.000 0.847 94 D CB -0.093 40.127 40.800 -0.966 0.000 0.933 94 D HN 0.552 nan 8.370 nan 0.000 0.513 95 G N 0.946 109.576 108.800 -0.283 0.000 2.162 95 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 95 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 95 G C 0.571 175.386 174.900 -0.142 0.000 0.976 95 G CA 0.247 45.247 45.100 -0.167 0.000 0.655 95 G HN 0.471 nan 8.290 nan 0.000 0.533 96 N N 0.568 119.158 118.700 -0.184 0.000 2.433 96 N HA 0.132 4.872 4.740 0.000 0.000 0.270 96 N C 0.700 176.139 175.510 -0.119 0.000 1.354 96 N CA 0.283 53.259 53.050 -0.124 0.000 0.889 96 N CB -0.259 38.170 38.487 -0.097 0.000 1.285 96 N HN 0.533 nan 8.380 nan 0.000 0.503 97 N N -0.019 118.609 118.700 -0.119 0.000 2.747 97 N HA -0.186 4.554 4.740 0.000 0.000 0.249 97 N C -0.206 175.248 175.510 -0.095 0.000 1.107 97 N CA 0.329 53.356 53.050 -0.039 0.000 0.707 97 N CB -0.670 37.833 38.487 0.027 0.000 1.054 97 N HN 0.317 nan 8.380 nan 0.000 0.555 98 A N 0.381 123.032 122.820 -0.282 0.000 2.531 98 A HA 0.507 4.827 4.320 0.000 0.000 0.236 98 A C 0.996 178.537 177.584 -0.073 0.000 1.062 98 A CA 0.519 52.383 52.037 -0.289 0.000 0.760 98 A CB 0.313 18.894 19.000 -0.698 0.000 0.995 98 A HN 0.507 nan 8.150 nan 0.000 0.501 99 A N 1.986 124.880 122.820 0.123 0.000 2.498 99 A HA 0.475 4.795 4.320 0.000 0.000 0.239 99 A C 0.088 177.931 177.584 0.431 0.000 1.068 99 A CA 0.065 52.297 52.037 0.325 0.000 0.766 99 A CB -0.184 19.015 19.000 0.331 0.000 1.003 99 A HN 0.730 nan 8.150 nan 0.000 0.497 100 I N 2.679 123.527 120.570 0.463 0.000 2.339 100 I HA 0.357 4.527 4.170 0.000 0.000 0.290 100 I C 0.386 176.794 176.117 0.485 0.000 0.994 100 I CA -0.084 61.512 61.300 0.493 0.000 1.191 100 I CB 1.151 39.374 38.000 0.372 0.000 1.343 100 I HN 0.703 nan 8.210 nan 0.000 0.458 101 R N 4.136 124.900 120.500 0.440 0.000 2.750 101 R HA 0.746 5.086 4.340 0.000 0.000 0.281 101 R C -1.156 175.354 176.300 0.349 0.000 0.972 101 R CA -0.827 55.544 56.100 0.451 0.000 0.912 101 R CB 2.483 32.982 30.300 0.333 0.000 1.187 101 R HN 0.490 nan 8.270 nan 0.000 0.464 102 S N 0.223 116.173 115.700 0.416 0.000 2.546 102 S HA 0.490 4.960 4.470 0.000 0.000 0.274 102 S C -1.095 173.724 174.600 0.364 0.000 1.121 102 S CA -0.711 57.688 58.200 0.331 0.000 0.887 102 S CB 2.270 65.711 63.200 0.401 0.000 1.094 102 S HN 0.484 nan 8.310 nan 0.000 0.474 103 S N 1.497 117.325 115.700 0.214 0.000 2.500 103 S HA 0.755 5.225 4.470 0.000 0.000 0.301 103 S C -0.117 174.622 174.600 0.231 0.000 1.092 103 S CA -0.753 57.592 58.200 0.240 0.000 1.030 103 S CB 1.511 64.777 63.200 0.109 0.000 1.031 103 S HN 0.700 nan 8.310 nan 0.000 0.483 104 V N 0.124 120.178 119.914 0.234 0.000 3.166 104 V HA 0.669 4.789 4.120 0.000 0.000 0.317 104 V C 0.029 176.215 176.094 0.152 0.000 1.136 104 V CA -0.736 61.634 62.300 0.116 0.000 1.035 104 V CB 0.667 32.408 31.823 -0.137 0.000 1.110 104 V HN 0.988 nan 8.190 nan 0.000 0.450 105 H N -1.550 117.633 119.070 0.188 0.000 2.791 105 H HA -0.212 4.345 4.556 0.000 0.000 0.302 105 H C -0.550 174.924 175.328 0.244 0.000 1.198 105 H CA 1.258 57.405 56.048 0.164 0.000 1.145 105 H CB -1.847 27.862 29.762 -0.088 0.000 1.385 105 H HN 0.930 nan 8.280 nan 0.000 0.409 106 Y N 1.031 121.457 120.300 0.210 0.000 2.359 106 Y HA 0.367 4.918 4.550 0.001 0.000 0.334 106 Y C 1.126 177.104 175.900 0.131 0.000 1.058 106 Y CA 1.012 59.176 58.100 0.107 0.000 1.244 106 Y CB 0.797 39.233 38.460 -0.040 0.000 1.187 106 Y HN 0.488 nan 8.280 nan 0.000 0.510 107 S N 3.583 119.044 115.700 -0.398 0.000 3.307 107 S HA -0.275 4.195 4.470 0.000 0.000 0.634 107 S C -0.936 173.719 174.600 0.092 0.000 2.711 107 S CA 0.940 58.975 58.200 -0.274 0.000 2.940 107 S CB -0.721 62.161 63.200 -0.530 0.000 0.331 107 S HN 0.897 nan 8.310 nan 0.000 1.766 108 Q N 0.014 119.862 119.800 0.080 0.000 2.321 108 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 108 Q C 0.553 176.632 176.000 0.132 0.000 1.032 108 Q CA -0.028 55.813 55.803 0.064 0.000 0.784 108 Q CB 1.591 30.309 28.738 -0.033 0.000 1.264 108 Q HN 1.773 nan 8.270 nan 0.000 0.448 109 G N 1.812 110.698 108.800 0.143 0.000 2.225 109 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 109 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 109 G C -0.555 174.477 174.900 0.219 0.000 1.024 109 G CA 0.315 45.508 45.100 0.155 0.000 0.784 109 G HN 0.621 nan 8.290 nan 0.000 0.507 110 Y N 1.229 121.619 120.300 0.150 0.000 2.480 110 Y HA 0.383 4.933 4.550 0.000 0.000 0.341 110 Y C 0.696 176.682 175.900 0.144 0.000 1.031 110 Y CA -0.791 57.415 58.100 0.177 0.000 1.295 110 Y CB 0.494 39.118 38.460 0.273 0.000 1.162 110 Y HN 0.141 nan 8.280 nan 0.000 0.523 111 N N 5.740 124.240 118.700 -0.334 0.000 3.052 111 N HA 0.066 4.806 4.740 0.000 0.000 0.302 111 N C -0.845 174.345 175.510 -0.534 0.000 1.332 111 N CA 0.067 52.961 53.050 -0.259 0.000 1.129 111 N CB -0.409 38.139 38.487 0.100 0.000 1.436 111 N HN 0.625 nan 8.380 nan 0.000 0.536 112 N N -0.132 118.235 118.700 -0.555 0.000 3.106 112 N HA 0.663 5.403 4.740 0.000 0.000 0.253 112 N C -1.881 173.657 175.510 0.047 0.000 1.506 112 N CA -0.484 52.367 53.050 -0.331 0.000 0.876 112 N CB 1.544 39.859 38.487 -0.286 0.000 1.452 112 N HN 0.080 nan 8.380 nan 0.000 0.542 113 A N 0.156 123.046 122.820 0.116 0.000 2.572 113 A HA 0.833 5.153 4.320 0.000 0.000 0.295 113 A C -1.688 176.020 177.584 0.206 0.000 1.072 113 A CA -0.533 51.535 52.037 0.052 0.000 0.691 113 A CB 0.702 19.681 19.000 -0.034 0.000 1.291 113 A HN 0.698 nan 8.150 nan 0.000 0.404 114 F N -1.890 117.972 119.950 -0.146 0.000 2.773 114 F HA 0.736 5.263 4.527 -0.000 0.000 0.314 114 F C -1.360 174.423 175.800 -0.028 0.000 1.160 114 F CA -1.227 56.756 58.000 -0.029 0.000 0.920 114 F CB 1.109 40.077 39.000 -0.053 0.000 1.323 114 F HN 0.793 nan 8.300 nan 0.000 0.457 115 W N 4.466 125.822 121.300 0.093 0.000 2.417 115 W HA 0.317 4.977 4.660 0.001 0.000 0.315 115 W C -0.659 175.889 176.519 0.049 0.000 1.045 115 W CA -0.749 56.576 57.345 -0.035 0.000 1.221 115 W CB 1.857 31.307 29.460 -0.016 0.000 1.309 115 W HN 0.826 nan 8.180 nan 0.000 0.453 116 N N 4.077 122.451 118.700 -0.543 0.000 2.314 116 N HA 0.121 4.861 4.740 0.000 0.000 0.200 116 N C 1.078 176.272 175.510 -0.527 0.000 1.135 116 N CA 0.640 53.489 53.050 -0.335 0.000 0.835 116 N CB 0.248 38.638 38.487 -0.162 0.000 0.989 116 N HN 0.802 nan 8.380 nan 0.000 0.478 117 G N -1.212 106.989 108.800 -0.998 0.000 2.234 117 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 117 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 117 G C 0.722 175.278 174.900 -0.573 0.000 0.997 117 G CA 0.348 45.144 45.100 -0.506 0.000 0.623 117 G HN 0.444 nan 8.290 nan 0.000 0.514 118 S N -0.101 114.976 115.700 -1.038 0.000 2.648 118 S HA 0.412 4.882 4.470 0.000 0.000 0.270 118 S C 0.149 174.188 174.600 -0.936 0.000 1.080 118 S CA 0.802 58.586 58.200 -0.693 0.000 1.159 118 S CB 1.067 64.064 63.200 -0.338 0.000 1.091 118 S HN 1.122 nan 8.310 nan 0.000 0.605 119 E N 0.145 119.529 120.200 -1.359 0.000 2.429 119 E HA 0.513 4.863 4.350 0.000 0.000 0.280 119 E C -1.509 174.794 176.600 -0.496 0.000 1.068 119 E CA -0.966 55.051 56.400 -0.637 0.000 0.837 119 E CB 0.652 30.160 29.700 -0.320 0.000 1.357 119 E HN -0.024 nan 8.360 nan 0.000 0.455 120 M N 1.105 120.665 119.600 -0.066 0.000 2.367 120 M HA 0.550 5.030 4.480 0.000 0.000 0.339 120 M C -0.982 175.039 176.300 -0.464 0.000 1.177 120 M CA -1.009 54.195 55.300 -0.160 0.000 1.068 120 M CB 1.862 34.497 32.600 0.060 0.000 1.602 120 M HN 0.375 nan 8.290 nan 0.000 0.457 121 V N 2.444 121.814 119.914 -0.907 0.000 2.686 121 V HA 0.452 4.572 4.120 0.000 0.000 0.306 121 V C -1.625 173.849 176.094 -1.034 0.000 1.065 121 V CA -0.765 60.918 62.300 -1.029 0.000 0.894 121 V CB 1.903 32.610 31.823 -1.859 0.000 1.004 121 V HN 0.669 nan 8.190 nan 0.000 0.424 122 Y N 1.886 122.050 120.300 -0.226 0.000 2.361 122 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 122 Y C 0.817 176.789 175.900 0.120 0.000 0.965 122 Y CA -0.488 57.591 58.100 -0.035 0.000 1.091 122 Y CB 2.232 40.682 38.460 -0.017 0.000 1.182 122 Y HN 0.764 nan 8.280 nan 0.000 0.450 123 G N 1.078 110.126 108.800 0.413 0.000 2.537 123 G HA2 0.129 4.089 3.960 0.000 0.000 0.273 123 G HA3 0.129 4.089 3.960 0.000 0.000 0.273 123 G C 0.066 175.163 174.900 0.328 0.000 1.189 123 G CA -0.480 44.938 45.100 0.531 0.000 0.881 123 G HN 0.679 nan 8.290 nan 0.000 0.535 124 D N -0.230 120.370 120.400 0.334 0.000 2.349 124 D HA 0.221 4.861 4.640 0.000 0.000 0.215 124 D C 1.621 178.061 176.300 0.232 0.000 1.016 124 D CA 1.227 55.391 54.000 0.274 0.000 0.870 124 D CB 0.211 41.226 40.800 0.359 0.000 0.917 124 D HN 0.906 nan 8.370 nan 0.000 0.524 125 G N 2.057 110.990 108.800 0.222 0.000 2.814 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.677 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.677 125 G C 0.144 175.164 174.900 0.200 0.000 1.429 125 G CA 0.022 45.260 45.100 0.229 0.000 0.868 125 G HN 0.184 nan 8.290 nan 0.000 0.553 126 D N -0.767 119.741 120.400 0.179 0.000 2.339 126 D HA 0.397 5.037 4.640 0.000 0.000 0.217 126 D C 1.880 178.240 176.300 0.100 0.000 1.050 126 D CA 1.167 55.240 54.000 0.121 0.000 0.856 126 D CB -0.008 40.847 40.800 0.093 0.000 0.922 126 D HN 2.166 nan 8.370 nan 0.000 0.518 127 G N -0.235 108.636 108.800 0.119 0.000 2.175 127 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 127 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 127 G C 0.938 175.862 174.900 0.039 0.000 0.982 127 G CA 0.440 45.592 45.100 0.086 0.000 0.641 127 G HN 0.411 nan 8.290 nan 0.000 0.527 128 Q N -1.467 118.344 119.800 0.019 0.000 2.586 128 Q HA 0.096 4.436 4.340 0.000 0.000 0.243 128 Q C 2.471 178.394 176.000 -0.128 0.000 0.846 128 Q CA 1.016 56.792 55.803 -0.044 0.000 0.959 128 Q CB 0.364 29.084 28.738 -0.029 0.000 1.227 128 Q HN 0.449 nan 8.270 nan 0.000 0.611 129 T N 0.124 114.622 114.554 -0.094 0.000 2.894 129 T HA 0.110 4.460 4.350 0.000 0.000 0.258 129 T C 0.164 174.635 174.700 -0.381 0.000 1.043 129 T CA 0.980 62.930 62.100 -0.250 0.000 1.141 129 T CB 0.127 68.969 68.868 -0.043 0.000 0.873 129 T HN -0.028 nan 8.240 nan 0.000 0.449 130 F N -0.315 119.635 119.950 0.001 0.000 2.643 130 F HA 0.574 5.101 4.527 0.000 0.000 0.314 130 F C -0.531 175.300 175.800 0.053 0.000 1.096 130 F CA -1.660 56.371 58.000 0.053 0.000 0.953 130 F CB 1.695 40.757 39.000 0.103 0.000 1.345 130 F HN -0.082 nan 8.300 nan 0.000 0.468 131 I N -0.848 119.915 120.570 0.321 0.000 3.076 131 I HA 0.644 4.814 4.170 0.000 0.000 0.313 131 I C -2.742 173.506 176.117 0.220 0.000 1.053 131 I CA -2.973 58.455 61.300 0.213 0.000 1.048 131 I CB 1.207 39.293 38.000 0.144 0.000 1.264 131 I HN 0.187 nan 8.210 nan 0.000 0.498 132 P HA 0.010 nan 4.420 nan 0.000 0.260 132 P C 0.345 177.703 177.300 0.097 0.000 1.172 132 P CA 0.278 63.449 63.100 0.120 0.000 0.760 132 P CB 0.380 32.117 31.700 0.062 0.000 0.773 133 L N 3.344 124.626 121.223 0.098 0.000 2.265 133 L HA -0.173 4.168 4.340 0.000 0.000 0.215 133 L C 2.118 179.016 176.870 0.047 0.000 1.117 133 L CA 1.915 56.809 54.840 0.091 0.000 0.782 133 L CB -0.994 41.105 42.059 0.067 0.000 0.914 133 L HN 0.376 nan 8.230 nan 0.000 0.441 134 S N -1.343 114.267 115.700 -0.149 0.000 2.603 134 S HA -0.008 4.462 4.470 0.000 0.000 0.229 134 S C 1.915 176.482 174.600 -0.055 0.000 0.972 134 S CA 0.464 58.422 58.200 -0.404 0.000 0.935 134 S CB -0.641 62.070 63.200 -0.815 0.000 0.769 134 S HN 0.385 nan 8.310 nan 0.000 0.536 135 G N 0.903 109.716 108.800 0.021 0.000 2.848 135 G HA2 0.372 4.332 3.960 0.000 0.000 0.208 135 G HA3 0.372 4.332 3.960 0.000 0.000 0.208 135 G C 0.491 175.469 174.900 0.131 0.000 1.152 135 G CA 0.097 45.268 45.100 0.119 0.000 0.789 135 G HN 0.672 nan 8.290 nan 0.000 0.531 136 G N -0.058 108.767 108.800 0.043 0.000 2.384 136 G HA2 0.425 4.385 3.960 0.000 0.000 0.316 136 G HA3 0.425 4.385 3.960 0.000 0.000 0.316 136 G C 0.692 175.456 174.900 -0.227 0.000 1.160 136 G CA -0.682 44.384 45.100 -0.057 0.000 0.936 136 G HN 0.129 nan 8.290 nan 0.000 0.455 137 I N 1.947 122.193 120.570 -0.540 0.000 2.361 137 I HA -0.153 4.017 4.170 0.000 0.000 0.251 137 I C 2.173 178.131 176.117 -0.266 0.000 1.133 137 I CA 1.730 62.598 61.300 -0.721 0.000 1.413 137 I CB 0.184 37.620 38.000 -0.940 0.000 1.073 137 I HN 0.592 nan 8.210 nan 0.000 0.424 138 D N 0.320 120.619 120.400 -0.167 0.000 2.178 138 D HA -0.155 4.485 4.640 0.000 0.000 0.202 138 D C 2.044 178.370 176.300 0.042 0.000 0.974 138 D CA 1.131 55.094 54.000 -0.061 0.000 0.841 138 D CB -0.866 39.895 40.800 -0.063 0.000 0.953 138 D HN 0.297 nan 8.370 nan 0.000 0.478 139 V N 0.621 120.560 119.914 0.042 0.000 2.307 139 V HA -0.187 3.933 4.120 0.000 0.000 0.245 139 V C 2.834 179.070 176.094 0.237 0.000 1.045 139 V CA 1.176 63.550 62.300 0.123 0.000 1.024 139 V CB -0.360 31.535 31.823 0.121 0.000 0.651 139 V HN 0.121 nan 8.190 nan 0.000 0.449 140 V N 0.412 120.443 119.914 0.195 0.000 2.343 140 V HA -0.253 3.867 4.120 0.000 0.000 0.247 140 V C 2.683 178.922 176.094 0.241 0.000 1.051 140 V CA 2.114 64.589 62.300 0.292 0.000 1.036 140 V CB -1.048 30.892 31.823 0.194 0.000 0.654 140 V HN 0.560 nan 8.190 nan 0.000 0.451 141 A N -0.850 122.058 122.820 0.146 0.000 2.015 141 A HA -0.257 4.064 4.320 0.000 0.000 0.219 141 A C 2.057 179.732 177.584 0.152 0.000 1.163 141 A CA 1.927 54.043 52.037 0.132 0.000 0.646 141 A CB -0.832 18.190 19.000 0.036 0.000 0.806 141 A HN 0.796 nan 8.150 nan 0.000 0.448 142 H N -0.237 118.871 119.070 0.062 0.000 2.353 142 H HA -0.114 4.442 4.556 0.000 0.000 0.300 142 H C 1.915 177.233 175.328 -0.017 0.000 1.090 142 H CA 1.769 57.826 56.048 0.015 0.000 1.327 142 H CB 0.147 29.937 29.762 0.047 0.000 1.383 142 H HN 0.372 nan 8.280 nan 0.000 0.508 143 E N 0.812 121.198 120.200 0.310 0.000 2.051 143 E HA -0.157 4.193 4.350 0.000 0.000 0.192 143 E C 2.424 179.076 176.600 0.088 0.000 0.991 143 E CA 0.607 57.182 56.400 0.291 0.000 0.799 143 E CB -0.463 29.393 29.700 0.259 0.000 0.748 143 E HN 0.495 nan 8.360 nan 0.000 0.449 144 L N 1.146 122.402 121.223 0.054 0.000 2.217 144 L HA -0.088 4.252 4.340 0.000 0.000 0.211 144 L C 1.857 178.586 176.870 -0.234 0.000 1.107 144 L CA 1.297 56.072 54.840 -0.109 0.000 0.783 144 L CB -0.476 41.623 42.059 0.068 0.000 0.919 144 L HN 0.157 nan 8.230 nan 0.000 0.442 145 T N -1.892 112.587 114.554 -0.126 0.000 2.915 145 T HA -0.147 4.203 4.350 0.000 0.000 0.269 145 T C 1.695 176.234 174.700 -0.267 0.000 1.071 145 T CA 0.601 62.605 62.100 -0.161 0.000 1.132 145 T CB -0.210 68.647 68.868 -0.019 0.000 0.878 145 T HN 0.357 nan 8.240 nan 0.000 0.479 146 H N 1.208 120.105 119.070 -0.288 0.000 2.387 146 H HA 0.115 4.671 4.556 0.000 0.000 0.299 146 H C 2.542 177.531 175.328 -0.565 0.000 1.090 146 H CA 1.246 57.107 56.048 -0.312 0.000 1.332 146 H CB -0.534 29.102 29.762 -0.211 0.000 1.386 146 H HN 0.401 nan 8.280 nan 0.000 0.516 147 A N 0.394 122.667 122.820 -0.913 0.000 1.902 147 A HA -0.118 4.202 4.320 0.000 0.000 0.217 147 A C 2.853 180.223 177.584 -0.357 0.000 1.181 147 A CA 1.588 52.912 52.037 -1.189 0.000 0.623 147 A CB -0.849 16.847 19.000 -2.172 0.000 0.818 147 A HN 0.224 nan 8.150 nan 0.000 0.443 148 V N -0.297 119.417 119.914 -0.334 0.000 2.287 148 V HA -0.253 3.867 4.120 0.000 0.000 0.248 148 V C 2.750 178.786 176.094 -0.097 0.000 1.053 148 V CA 2.552 64.722 62.300 -0.216 0.000 1.027 148 V CB -1.274 30.298 31.823 -0.418 0.000 0.646 148 V HN 0.608 nan 8.190 nan 0.000 0.447 149 T N -0.623 113.870 114.554 -0.102 0.000 2.746 149 T HA -0.184 4.166 4.350 0.000 0.000 0.267 149 T C 1.661 176.357 174.700 -0.007 0.000 1.039 149 T CA 1.651 63.731 62.100 -0.032 0.000 1.142 149 T CB -0.394 68.489 68.868 0.026 0.000 0.866 149 T HN 0.450 nan 8.240 nan 0.000 0.444 150 D N 0.105 120.496 120.400 -0.015 0.000 2.144 150 D HA -0.053 4.587 4.640 0.000 0.000 0.199 150 D C 1.430 177.650 176.300 -0.133 0.000 0.984 150 D CA 1.021 54.998 54.000 -0.040 0.000 0.834 150 D CB -0.243 40.551 40.800 -0.009 0.000 0.955 150 D HN 0.462 nan 8.370 nan 0.000 0.465 151 Y N -0.030 120.260 120.300 -0.017 0.000 2.544 151 Y HA 0.003 4.553 4.550 0.000 0.000 0.286 151 Y C 2.102 177.980 175.900 -0.036 0.000 1.141 151 Y CA 0.884 58.988 58.100 0.005 0.000 1.299 151 Y CB 0.182 38.658 38.460 0.028 0.000 1.030 151 Y HN 0.053 nan 8.280 nan 0.000 0.543 152 T N -4.574 110.005 114.554 0.041 0.000 3.066 152 T HA 0.316 4.666 4.350 0.000 0.000 0.176 152 T C 2.157 176.831 174.700 -0.043 0.000 0.826 152 T CA 0.372 62.456 62.100 -0.027 0.000 1.280 152 T CB -0.814 67.993 68.868 -0.102 0.000 2.214 152 T HN -0.077 nan 8.240 nan 0.000 0.399 153 A N 1.161 123.953 122.820 -0.047 0.000 1.940 153 A HA 0.374 4.694 4.320 0.000 0.000 0.219 153 A C 2.215 179.797 177.584 -0.005 0.000 1.176 153 A CA 1.930 53.954 52.037 -0.022 0.000 0.631 153 A CB -1.733 17.268 19.000 0.002 0.000 0.814 153 A HN 2.050 nan 8.150 nan 0.000 0.446 154 G N -1.468 107.331 108.800 -0.002 0.000 2.176 154 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 154 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 154 G C 0.040 174.963 174.900 0.038 0.000 1.024 154 G CA 0.182 45.281 45.100 -0.001 0.000 0.755 154 G HN 0.549 nan 8.290 nan 0.000 0.507 155 L N 0.075 121.339 121.223 0.068 0.000 2.628 155 L HA 0.112 4.452 4.340 0.000 0.000 0.274 155 L C 1.532 178.482 176.870 0.133 0.000 1.209 155 L CA -0.048 54.855 54.840 0.104 0.000 0.930 155 L CB 0.228 42.371 42.059 0.140 0.000 1.183 155 L HN 0.218 nan 8.230 nan 0.000 0.492 156 I N 3.567 124.206 120.570 0.115 0.000 2.752 156 I HA -0.174 3.996 4.170 0.000 0.000 0.287 156 I C 0.420 176.660 176.117 0.206 0.000 1.188 156 I CA 0.501 61.880 61.300 0.131 0.000 1.427 156 I CB 0.172 38.223 38.000 0.085 0.000 1.365 156 I HN 0.444 nan 8.210 nan 0.000 0.585 157 Y N 6.710 127.031 120.300 0.035 0.000 2.971 157 Y HA 0.129 4.679 4.550 0.000 0.000 0.384 157 Y C 0.329 176.254 175.900 0.042 0.000 1.166 157 Y CA -0.213 57.910 58.100 0.037 0.000 1.973 157 Y CB -0.213 38.259 38.460 0.020 0.000 2.082 157 Y HN 0.571 nan 8.280 nan 0.000 0.420 158 Q N 0.371 120.169 119.800 -0.004 0.000 2.527 158 Q HA 0.334 4.674 4.340 0.000 0.000 0.280 158 Q C -0.655 175.326 176.000 -0.032 0.000 0.977 158 Q CA -1.067 54.706 55.803 -0.049 0.000 0.837 158 Q CB 1.113 29.852 28.738 0.002 0.000 1.454 158 Q HN 0.323 nan 8.270 nan 0.000 0.387 159 N N 0.844 119.521 118.700 -0.038 0.000 1.220 159 N HA -0.290 4.450 4.740 0.000 0.000 0.114 159 N C 0.509 175.989 175.510 -0.050 0.000 0.835 159 N CA 1.512 54.535 53.050 -0.045 0.000 0.863 159 N CB -0.878 37.579 38.487 -0.049 0.000 0.992 159 N HN 0.900 nan 8.380 nan 0.000 0.632 160 E N 0.468 120.607 120.200 -0.101 0.000 2.077 160 E HA -0.135 4.216 4.350 0.000 0.000 0.193 160 E C 1.946 178.614 176.600 0.114 0.000 0.989 160 E CA 1.844 58.153 56.400 -0.153 0.000 0.800 160 E CB -0.176 29.294 29.700 -0.383 0.000 0.746 160 E HN 0.624 nan 8.360 nan 0.000 0.452 161 S N 0.233 115.984 115.700 0.085 0.000 2.382 161 S HA -0.095 4.375 4.470 0.000 0.000 0.228 161 S C 2.183 176.876 174.600 0.154 0.000 1.027 161 S CA 0.993 59.277 58.200 0.140 0.000 0.991 161 S CB -0.597 62.663 63.200 0.100 0.000 0.823 161 S HN 0.313 nan 8.310 nan 0.000 0.469 162 G N 1.324 110.175 108.800 0.086 0.000 2.408 162 G HA2 0.156 4.116 3.960 0.000 0.000 0.217 162 G HA3 0.156 4.116 3.960 0.000 0.000 0.217 162 G C 1.613 176.523 174.900 0.018 0.000 1.150 162 G CA 0.630 45.732 45.100 0.004 0.000 0.776 162 G HN 0.755 nan 8.290 nan 0.000 0.542 163 A N 0.555 123.440 122.820 0.108 0.000 1.968 163 A HA 0.173 4.493 4.320 0.000 0.000 0.217 163 A C 2.339 180.083 177.584 0.267 0.000 1.169 163 A CA 0.874 53.030 52.037 0.199 0.000 0.638 163 A CB -0.252 18.968 19.000 0.368 0.000 0.812 163 A HN 0.363 nan 8.150 nan 0.000 0.446 164 I N 0.030 120.802 120.570 0.336 0.000 2.252 164 I HA -0.248 3.922 4.170 0.000 0.000 0.245 164 I C 2.500 178.745 176.117 0.212 0.000 1.102 164 I CA 1.258 62.714 61.300 0.260 0.000 1.385 164 I CB -0.413 37.752 38.000 0.274 0.000 1.064 164 I HN 0.389 nan 8.210 nan 0.000 0.414 165 N N 1.049 119.883 118.700 0.224 0.000 2.036 165 N HA -0.241 4.499 4.740 0.000 0.000 0.195 165 N C 1.781 177.431 175.510 0.235 0.000 1.037 165 N CA 1.725 54.928 53.050 0.256 0.000 0.855 165 N CB -0.079 38.630 38.487 0.369 0.000 1.033 165 N HN 0.248 nan 8.380 nan 0.000 0.423 166 E N 0.646 120.987 120.200 0.236 0.000 2.077 166 E HA -0.084 4.266 4.350 0.000 0.000 0.193 166 E C 1.901 178.567 176.600 0.109 0.000 0.989 166 E CA 1.037 57.548 56.400 0.186 0.000 0.800 166 E CB -0.566 29.170 29.700 0.060 0.000 0.746 166 E HN 0.474 nan 8.360 nan 0.000 0.452 167 A N 1.398 124.288 122.820 0.117 0.000 1.933 167 A HA -0.164 4.156 4.320 0.000 0.000 0.218 167 A C 2.181 179.807 177.584 0.069 0.000 1.175 167 A CA 1.069 53.160 52.037 0.090 0.000 0.628 167 A CB -0.438 18.608 19.000 0.076 0.000 0.814 167 A HN 0.140 nan 8.150 nan 0.000 0.444 168 I N 0.061 120.702 120.570 0.119 0.000 2.208 168 I HA -0.171 3.999 4.170 0.000 0.000 0.245 168 I C 2.591 178.788 176.117 0.133 0.000 1.097 168 I CA 1.689 63.109 61.300 0.200 0.000 1.363 168 I CB -1.505 36.650 38.000 0.258 0.000 1.051 168 I HN 0.225 nan 8.210 nan 0.000 0.413 169 S N 0.480 116.105 115.700 -0.125 0.000 2.382 169 S HA -0.165 4.305 4.470 0.000 0.000 0.228 169 S C 1.577 176.067 174.600 -0.183 0.000 1.027 169 S CA 1.268 59.207 58.200 -0.435 0.000 0.991 169 S CB -0.132 62.201 63.200 -1.445 0.000 0.823 169 S HN 0.428 nan 8.310 nan 0.000 0.469 170 D N 1.115 121.518 120.400 0.005 0.000 2.149 170 D HA 0.040 4.680 4.640 0.000 0.000 0.201 170 D C 1.841 178.167 176.300 0.042 0.000 0.972 170 D CA 0.654 54.750 54.000 0.160 0.000 0.835 170 D CB -0.272 40.634 40.800 0.176 0.000 0.966 170 D HN 0.342 nan 8.370 nan 0.000 0.476 171 I N 0.014 120.560 120.570 -0.039 0.000 2.142 171 I HA -0.272 3.898 4.170 0.000 0.000 0.240 171 I C 2.024 177.965 176.117 -0.294 0.000 1.078 171 I CA 0.980 62.160 61.300 -0.200 0.000 1.343 171 I CB -0.181 37.584 38.000 -0.392 0.000 1.046 171 I HN -0.103 nan 8.210 nan 0.000 0.405 172 F N 0.701 120.633 119.950 -0.030 0.000 2.293 172 F HA -0.050 4.477 4.527 0.000 0.000 0.300 172 F C 2.461 178.171 175.800 -0.150 0.000 1.086 172 F CA 1.225 59.185 58.000 -0.066 0.000 1.375 172 F CB -1.101 37.936 39.000 0.062 0.000 1.045 172 F HN 0.017 nan 8.300 nan 0.000 0.516 173 G N -1.043 107.792 108.800 0.059 0.000 2.422 173 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 173 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 173 G C 1.787 176.638 174.900 -0.081 0.000 1.146 173 G CA 1.508 46.616 45.100 0.014 0.000 0.769 173 G HN 0.275 nan 8.290 nan 0.000 0.547 174 T N 1.137 115.634 114.554 -0.096 0.000 2.812 174 T HA 0.024 4.374 4.350 0.000 0.000 0.264 174 T C 2.451 177.059 174.700 -0.154 0.000 1.042 174 T CA 0.703 62.710 62.100 -0.154 0.000 1.140 174 T CB -0.184 68.577 68.868 -0.179 0.000 0.870 174 T HN 0.152 nan 8.240 nan 0.000 0.445 175 L N 0.800 121.887 121.223 -0.227 0.000 2.083 175 L HA -0.087 4.253 4.340 0.000 0.000 0.209 175 L C 2.593 179.280 176.870 -0.305 0.000 1.083 175 L CA 0.866 55.570 54.840 -0.227 0.000 0.752 175 L CB -0.697 41.229 42.059 -0.221 0.000 0.899 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 V N -0.166 119.465 119.914 -0.471 0.000 2.427 176 V HA -0.278 3.842 4.120 0.000 0.000 0.248 176 V C 2.470 178.483 176.094 -0.136 0.000 1.051 176 V CA 1.868 63.903 62.300 -0.443 0.000 1.048 176 V CB -0.421 31.168 31.823 -0.390 0.000 0.666 176 V HN 0.494 nan 8.190 nan 0.000 0.456 177 E N -0.368 119.734 120.200 -0.164 0.000 2.118 177 E HA -0.237 4.113 4.350 0.000 0.000 0.195 177 E C 2.037 178.514 176.600 -0.204 0.000 0.992 177 E CA 1.559 57.836 56.400 -0.206 0.000 0.804 177 E CB -0.140 29.392 29.700 -0.280 0.000 0.741 177 E HN 0.604 nan 8.360 nan 0.000 0.458 178 F N -0.699 119.141 119.950 -0.184 0.000 2.293 178 F HA -0.082 4.445 4.527 0.000 0.000 0.297 178 F C 2.103 177.883 175.800 -0.034 0.000 1.089 178 F CA 1.075 58.994 58.000 -0.135 0.000 1.377 178 F CB -0.345 38.547 39.000 -0.180 0.000 1.051 178 F HN 0.148 nan 8.300 nan 0.000 0.511 179 Y N 0.335 120.671 120.300 0.059 0.000 2.224 179 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 179 Y C 2.206 178.126 175.900 0.034 0.000 1.146 179 Y CA 1.414 59.548 58.100 0.056 0.000 1.182 179 Y CB -0.214 38.274 38.460 0.048 0.000 0.983 179 Y HN -0.034 nan 8.280 nan 0.000 0.524 180 A N -0.220 122.631 122.820 0.052 0.000 2.178 180 A HA 0.015 4.336 4.320 0.000 0.000 0.211 180 A C 1.080 178.627 177.584 -0.061 0.000 1.157 180 A CA 0.727 52.744 52.037 -0.033 0.000 0.780 180 A CB -0.476 18.572 19.000 0.079 0.000 0.828 180 A HN 0.647 nan 8.150 nan 0.000 0.476 181 N N -0.993 117.666 118.700 -0.069 0.000 2.725 181 N HA -0.178 4.562 4.740 0.000 0.000 0.249 181 N C -0.015 175.438 175.510 -0.095 0.000 1.103 181 N CA 1.228 54.229 53.050 -0.082 0.000 0.707 181 N CB -1.559 36.894 38.487 -0.058 0.000 1.043 181 N HN 0.659 nan 8.380 nan 0.000 0.553 182 K N 1.366 121.697 120.400 -0.115 0.000 2.142 182 K HA 0.142 4.462 4.320 0.000 0.000 0.250 182 K C -0.258 176.250 176.600 -0.152 0.000 1.148 182 K CA -0.148 56.082 56.287 -0.094 0.000 1.040 182 K CB -0.575 31.881 32.500 -0.073 0.000 1.569 182 K HN 0.305 nan 8.250 nan 0.000 0.361 183 N N 2.480 121.097 118.700 -0.138 0.000 2.669 183 N HA -0.161 4.579 4.740 0.000 0.000 0.266 183 N C -2.658 172.690 175.510 -0.271 0.000 1.024 183 N CA 0.354 53.312 53.050 -0.154 0.000 0.766 183 N CB -0.428 37.997 38.487 -0.104 0.000 0.898 183 N HN 0.487 nan 8.380 nan 0.000 0.548 184 P HA 0.255 nan 4.420 nan 0.000 0.277 184 P C -0.492 176.363 177.300 -0.741 0.000 1.240 184 P CA 0.066 62.650 63.100 -0.859 0.000 0.798 184 P CB 1.182 31.865 31.700 -1.695 0.000 0.979 185 D N -0.482 119.534 120.400 -0.640 0.000 2.759 185 D HA 0.307 4.947 4.640 0.000 0.000 0.321 185 D C -1.092 175.100 176.300 -0.180 0.000 1.267 185 D CA -0.582 53.291 54.000 -0.212 0.000 0.933 185 D CB 0.032 40.804 40.800 -0.046 0.000 1.431 185 D HN 0.254 nan 8.370 nan 0.000 0.504 186 W N 0.113 121.491 121.300 0.130 0.000 3.015 186 W HA 0.328 4.988 4.660 0.000 0.000 0.429 186 W C -0.231 176.315 176.519 0.045 0.000 0.976 186 W CA -0.395 57.032 57.345 0.137 0.000 2.086 186 W CB 0.663 30.227 29.460 0.172 0.000 1.125 186 W HN 0.035 nan 8.180 nan 0.000 0.721 187 E N 0.829 121.128 120.200 0.165 0.000 2.222 187 E HA 0.397 4.747 4.350 0.000 0.000 0.267 187 E C -0.182 176.450 176.600 0.053 0.000 0.963 187 E CA -0.783 55.685 56.400 0.113 0.000 0.837 187 E CB 2.311 32.067 29.700 0.094 0.000 1.183 187 E HN -0.157 nan 8.360 nan 0.000 0.403 188 I N 0.605 121.197 120.570 0.037 0.000 2.362 188 I HA 0.262 4.432 4.170 0.000 0.000 0.289 188 I C 1.161 177.256 176.117 -0.036 0.000 0.994 188 I CA -0.189 61.114 61.300 0.005 0.000 1.158 188 I CB 0.583 38.594 38.000 0.019 0.000 1.315 188 I HN 0.801 nan 8.210 nan 0.000 0.451 189 G N 5.374 114.171 108.800 -0.005 0.000 2.148 189 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 189 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 189 G C 1.033 175.977 174.900 0.073 0.000 0.981 189 G CA 0.552 45.678 45.100 0.043 0.000 0.670 189 G HN 0.756 nan 8.290 nan 0.000 0.528 190 E N 0.880 121.103 120.200 0.037 0.000 2.171 190 E HA -0.181 4.169 4.350 0.000 0.000 0.197 190 E C 1.309 177.956 176.600 0.078 0.000 0.997 190 E CA 1.781 58.220 56.400 0.065 0.000 0.810 190 E CB -0.480 29.244 29.700 0.040 0.000 0.738 190 E HN 0.435 nan 8.360 nan 0.000 0.467 191 D N 0.663 121.098 120.400 0.058 0.000 2.317 191 D HA -0.046 4.594 4.640 0.000 0.000 0.211 191 D C 1.753 178.112 176.300 0.098 0.000 0.966 191 D CA 1.397 55.431 54.000 0.056 0.000 0.876 191 D CB 0.499 41.315 40.800 0.026 0.000 0.927 191 D HN 0.358 nan 8.370 nan 0.000 0.519 192 V N -2.874 117.142 119.914 0.171 0.000 3.432 192 V HA 0.257 4.377 4.120 0.000 0.000 0.298 192 V C -0.003 176.266 176.094 0.293 0.000 1.464 192 V CA -0.709 61.737 62.300 0.245 0.000 1.046 192 V CB -0.711 31.306 31.823 0.323 0.000 0.887 192 V HN -0.115 nan 8.190 nan 0.000 0.441 193 Y N 3.419 123.703 120.300 -0.026 0.000 2.313 193 Y HA 0.487 5.037 4.550 0.000 0.000 0.332 193 Y C 1.184 176.929 175.900 -0.259 0.000 1.071 193 Y CA 0.085 57.971 58.100 -0.358 0.000 1.169 193 Y CB 0.893 39.142 38.460 -0.352 0.000 1.192 193 Y HN 0.600 nan 8.280 nan 0.000 0.487 194 T N 5.181 119.222 114.554 -0.854 0.000 3.044 194 T HA -0.133 4.217 4.350 0.000 0.000 0.450 194 T C -1.965 172.567 174.700 -0.279 0.000 0.774 194 T CA 0.121 61.863 62.100 -0.596 0.000 2.290 194 T CB -1.140 67.283 68.868 -0.741 0.000 1.648 194 T HN 0.656 nan 8.240 nan 0.000 0.569 195 P HA -0.044 nan 4.420 nan 0.000 0.221 195 P C 1.832 179.089 177.300 -0.072 0.000 1.145 195 P CA 1.499 64.554 63.100 -0.076 0.000 0.795 195 P CB -0.489 31.192 31.700 -0.032 0.000 0.775 196 G N -0.728 108.013 108.800 -0.100 0.000 2.464 196 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 196 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 196 G C 0.651 175.507 174.900 -0.075 0.000 1.138 196 G CA 0.168 45.222 45.100 -0.077 0.000 0.793 196 G HN 0.260 nan 8.290 nan 0.000 0.539 197 I N 0.642 121.151 120.570 -0.102 0.000 2.406 197 I HA 0.320 4.490 4.170 0.000 0.000 0.290 197 I C -0.056 176.032 176.117 -0.047 0.000 0.999 197 I CA -0.544 60.712 61.300 -0.072 0.000 1.124 197 I CB 2.280 40.223 38.000 -0.095 0.000 1.289 197 I HN -0.078 nan 8.210 nan 0.000 0.441 198 S N 3.691 119.380 115.700 -0.019 0.000 2.610 198 S HA 0.597 5.067 4.470 0.000 0.000 0.273 198 S C 1.027 175.640 174.600 0.022 0.000 1.274 198 S CA 0.564 58.764 58.200 0.000 0.000 1.023 198 S CB 1.032 64.232 63.200 0.001 0.000 0.962 198 S HN 1.090 nan 8.310 nan 0.000 0.523 199 G N 2.951 111.773 108.800 0.037 0.000 2.199 199 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 199 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 199 G C -0.171 174.791 174.900 0.104 0.000 0.982 199 G CA 0.469 45.604 45.100 0.058 0.000 0.632 199 G HN 0.917 nan 8.290 nan 0.000 0.529 200 D N 0.324 120.797 120.400 0.122 0.000 2.487 200 D HA 0.786 5.426 4.640 0.000 0.000 0.262 200 D C 0.444 176.861 176.300 0.195 0.000 1.130 200 D CA 0.113 54.239 54.000 0.211 0.000 1.038 200 D CB 1.315 42.240 40.800 0.207 0.000 1.142 200 D HN 1.079 nan 8.370 nan 0.000 0.575 201 S N -1.939 113.824 115.700 0.106 0.000 2.636 201 S HA 0.293 4.763 4.470 0.000 0.000 0.268 201 S C 0.676 174.877 174.600 -0.666 0.000 1.159 201 S CA -0.923 57.209 58.200 -0.112 0.000 0.815 201 S CB 0.430 63.630 63.200 -0.000 0.000 1.130 201 S HN 0.357 nan 8.310 nan 0.000 0.471 202 L N 0.080 120.860 121.223 -0.738 0.000 2.044 202 L HA 0.223 4.563 4.340 0.000 0.000 0.205 202 L C 1.143 177.654 176.870 -0.599 0.000 1.075 202 L CA 1.001 55.333 54.840 -0.847 0.000 0.747 202 L CB -0.261 41.489 42.059 -0.515 0.000 0.903 202 L HN 0.558 nan 8.230 nan 0.000 0.435 203 R N -1.517 118.813 120.500 -0.283 0.000 2.774 203 R HA 0.431 4.771 4.340 0.000 0.000 0.272 203 R C -1.112 175.286 176.300 0.162 0.000 1.000 203 R CA -0.443 55.656 56.100 -0.002 0.000 0.906 203 R CB 2.250 32.579 30.300 0.049 0.000 1.227 203 R HN -0.162 nan 8.270 nan 0.000 0.468 204 S N 1.018 116.874 115.700 0.260 0.000 2.502 204 S HA 0.349 4.819 4.470 0.000 0.000 0.304 204 S C 0.512 175.154 174.600 0.070 0.000 1.097 204 S CA -0.638 57.663 58.200 0.170 0.000 1.045 204 S CB 1.323 64.590 63.200 0.111 0.000 1.019 204 S HN 0.673 nan 8.310 nan 0.000 0.481 205 M N 2.946 122.587 119.600 0.070 0.000 2.394 205 M HA 0.025 4.505 4.480 0.000 0.000 0.266 205 M C 2.174 178.319 176.300 -0.257 0.000 1.098 205 M CA 0.802 56.118 55.300 0.027 0.000 1.149 205 M CB -0.215 32.534 32.600 0.248 0.000 1.369 205 M HN 0.804 nan 8.290 nan 0.000 0.450 206 S N -0.830 114.593 115.700 -0.461 0.000 2.436 206 S HA -0.060 4.410 4.470 0.000 0.000 0.228 206 S C 0.566 174.759 174.600 -0.679 0.000 1.014 206 S CA 0.832 58.301 58.200 -1.218 0.000 0.950 206 S CB 0.018 62.482 63.200 -1.226 0.000 0.784 206 S HN 0.389 nan 8.310 nan 0.000 0.504 207 D N 0.854 121.044 120.400 -0.351 0.000 2.668 207 D HA 0.365 5.005 4.640 0.000 0.000 0.247 207 D C -2.513 173.702 176.300 -0.142 0.000 1.268 207 D CA -1.862 51.997 54.000 -0.236 0.000 0.842 207 D CB 1.356 42.027 40.800 -0.215 0.000 1.399 207 D HN -0.073 nan 8.370 nan 0.000 0.530 208 P HA -0.100 nan 4.420 nan 0.000 0.217 208 P C 1.220 178.525 177.300 0.008 0.000 1.148 208 P CA 1.045 64.148 63.100 0.005 0.000 0.828 208 P CB 0.236 31.962 31.700 0.042 0.000 0.783 209 A N 0.146 122.960 122.820 -0.011 0.000 2.172 209 A HA -0.176 4.144 4.320 0.000 0.000 0.216 209 A C 2.224 179.756 177.584 -0.087 0.000 1.154 209 A CA 1.295 53.331 52.037 -0.001 0.000 0.701 209 A CB -1.199 17.820 19.000 0.032 0.000 0.789 209 A HN 0.196 nan 8.150 nan 0.000 0.465 210 K N -1.061 119.208 120.400 -0.217 0.000 2.211 210 K HA -0.170 4.150 4.320 0.000 0.000 0.204 210 K C 0.429 176.691 176.600 -0.563 0.000 1.047 210 K CA 1.649 57.673 56.287 -0.438 0.000 0.935 210 K CB -0.257 31.898 32.500 -0.575 0.000 0.728 210 K HN 0.627 nan 8.250 nan 0.000 0.452 211 Y N -0.925 119.378 120.300 0.005 0.000 2.660 211 Y HA 0.274 4.824 4.550 0.000 0.000 0.254 211 Y C 1.002 176.909 175.900 0.012 0.000 1.176 211 Y CA -0.153 57.951 58.100 0.007 0.000 1.195 211 Y CB 1.458 39.915 38.460 -0.005 0.000 1.190 211 Y HN 0.271 nan 8.280 nan 0.000 0.535 212 G N -0.016 108.839 108.800 0.092 0.000 2.157 212 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 212 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 212 G C -0.304 174.650 174.900 0.090 0.000 0.979 212 G CA -0.053 45.096 45.100 0.081 0.000 0.650 212 G HN 0.277 nan 8.290 nan 0.000 0.529 213 D N 1.511 121.975 120.400 0.107 0.000 2.283 213 D HA 0.459 5.099 4.640 0.000 0.000 0.248 213 D C -1.880 174.493 176.300 0.121 0.000 1.072 213 D CA -1.140 52.925 54.000 0.109 0.000 0.929 213 D CB 1.375 42.248 40.800 0.121 0.000 1.182 213 D HN 0.150 nan 8.370 nan 0.000 0.433 214 P HA 0.083 nan 4.420 nan 0.000 0.271 214 P C -0.211 177.208 177.300 0.197 0.000 1.218 214 P CA -0.124 63.082 63.100 0.176 0.000 0.780 214 P CB 0.701 32.511 31.700 0.184 0.000 0.901 215 D N -0.829 119.738 120.400 0.277 0.000 2.620 215 D HA 0.119 4.759 4.640 0.000 0.000 0.260 215 D C -0.087 176.539 176.300 0.543 0.000 1.367 215 D CA -0.032 54.169 54.000 0.336 0.000 0.805 215 D CB -0.350 40.648 40.800 0.330 0.000 1.096 215 D HN 0.418 nan 8.370 nan 0.000 0.488 216 H N -0.753 118.489 119.070 0.286 0.000 3.094 216 H HA 0.054 4.610 4.556 0.000 0.000 0.346 216 H C -0.888 174.560 175.328 0.199 0.000 1.238 216 H CA -0.511 55.656 56.048 0.198 0.000 1.209 216 H CB 1.122 30.826 29.762 -0.097 0.000 1.911 216 H HN -0.172 nan 8.280 nan 0.000 0.540 217 Y N 3.077 123.228 120.300 -0.248 0.000 2.315 217 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 217 Y C 2.458 178.433 175.900 0.125 0.000 1.154 217 Y CA 2.408 60.520 58.100 0.020 0.000 1.229 217 Y CB 0.108 38.559 38.460 -0.016 0.000 0.980 217 Y HN 0.572 nan 8.280 nan 0.000 0.540 218 S N -1.056 114.851 115.700 0.344 0.000 2.507 218 S HA -0.106 4.364 4.470 0.000 0.000 0.235 218 S C 1.436 176.070 174.600 0.056 0.000 0.988 218 S CA 0.934 59.233 58.200 0.166 0.000 0.944 218 S CB -0.305 62.993 63.200 0.163 0.000 0.762 218 S HN 0.485 nan 8.310 nan 0.000 0.526 219 K N 0.804 121.262 120.400 0.096 0.000 2.399 219 K HA 0.226 4.546 4.320 0.000 0.000 0.204 219 K C 0.539 177.178 176.600 0.064 0.000 1.023 219 K CA -0.402 55.932 56.287 0.079 0.000 1.127 219 K CB 0.392 32.972 32.500 0.134 0.000 0.856 219 K HN 0.359 nan 8.250 nan 0.000 0.514 220 R N 1.244 121.731 120.500 -0.022 0.000 2.623 220 R HA -0.063 4.278 4.340 0.000 0.000 0.271 220 R C -0.814 175.491 176.300 0.009 0.000 1.043 220 R CA -0.056 56.024 56.100 -0.033 0.000 1.083 220 R CB 0.253 30.371 30.300 -0.302 0.000 0.974 220 R HN -0.017 nan 8.270 nan 0.000 0.436 221 Y N 3.431 123.706 120.300 -0.041 0.000 2.335 221 Y HA 0.095 4.645 4.550 0.000 0.000 0.331 221 Y C 0.634 176.499 175.900 -0.059 0.000 1.094 221 Y CA 0.418 58.500 58.100 -0.030 0.000 1.253 221 Y CB 1.374 39.837 38.460 0.005 0.000 1.203 221 Y HN 0.760 nan 8.280 nan 0.000 0.508 222 T N 1.494 115.606 114.554 -0.736 0.000 3.044 222 T HA 0.389 4.739 4.350 0.000 0.000 0.260 222 T C 0.824 175.128 174.700 -0.661 0.000 1.019 222 T CA 0.124 61.898 62.100 -0.543 0.000 0.921 222 T CB -0.362 68.316 68.868 -0.317 0.000 1.053 222 T HN 0.745 nan 8.240 nan 0.000 0.533 223 G N 1.526 109.535 108.800 -1.318 0.000 2.489 223 G HA2 0.392 4.352 3.960 0.000 0.000 0.271 223 G HA3 0.392 4.352 3.960 0.000 0.000 0.271 223 G C 0.962 175.748 174.900 -0.190 0.000 1.427 223 G CA 0.336 45.038 45.100 -0.663 0.000 1.057 223 G HN 0.389 nan 8.290 nan 0.000 0.532 224 T N -2.762 111.828 114.554 0.060 0.000 3.010 224 T HA 0.167 4.517 4.350 0.000 0.000 0.257 224 T C 1.032 175.836 174.700 0.174 0.000 1.020 224 T CA 0.286 62.447 62.100 0.100 0.000 0.938 224 T CB -0.129 68.766 68.868 0.046 0.000 1.049 224 T HN 0.698 nan 8.240 nan 0.000 0.522 225 Q N 1.341 121.299 119.800 0.263 0.000 2.396 225 Q HA 0.227 4.567 4.340 0.000 0.000 0.221 225 Q C -0.256 175.823 176.000 0.131 0.000 1.025 225 Q CA -0.235 55.660 55.803 0.153 0.000 0.946 225 Q CB 0.025 28.817 28.738 0.092 0.000 1.224 225 Q HN 0.131 nan 8.270 nan 0.000 0.539 226 D N 0.229 120.672 120.400 0.072 0.000 2.708 226 D HA -0.252 4.388 4.640 0.000 0.000 0.236 226 D C -1.031 175.308 176.300 0.064 0.000 1.146 226 D CA 1.408 55.454 54.000 0.077 0.000 0.662 226 D CB -1.877 38.962 40.800 0.066 0.000 1.059 226 D HN 0.965 nan 8.370 nan 0.000 0.428 227 N N -1.281 117.453 118.700 0.058 0.000 2.721 227 N HA -0.189 4.551 4.740 0.000 0.000 0.249 227 N C 0.868 176.392 175.510 0.024 0.000 1.072 227 N CA 1.209 54.272 53.050 0.021 0.000 0.710 227 N CB -1.198 37.255 38.487 -0.056 0.000 0.993 227 N HN 0.872 nan 8.380 nan 0.000 0.547 228 G N -1.716 107.146 108.800 0.102 0.000 2.132 228 G HA2 0.072 4.032 3.960 0.000 0.000 0.228 228 G HA3 0.072 4.032 3.960 0.000 0.000 0.228 228 G C 0.758 175.786 174.900 0.215 0.000 1.000 228 G CA 0.449 45.622 45.100 0.122 0.000 0.693 228 G HN 1.537 nan 8.290 nan 0.000 0.515 229 G N -1.947 106.991 108.800 0.231 0.000 2.182 229 G HA2 -0.002 3.958 3.960 0.000 0.000 0.248 229 G HA3 -0.002 3.958 3.960 0.000 0.000 0.248 229 G C 1.755 176.707 174.900 0.086 0.000 1.042 229 G CA 1.498 46.698 45.100 0.168 0.000 0.775 229 G HN 2.179 nan 8.290 nan 0.000 0.501 230 V N -3.187 116.718 119.914 -0.016 0.000 2.490 230 V HA -0.119 4.002 4.120 0.000 0.000 0.250 230 V C 1.966 177.977 176.094 -0.139 0.000 1.061 230 V CA 2.603 64.817 62.300 -0.144 0.000 1.064 230 V CB -0.607 30.942 31.823 -0.457 0.000 0.670 230 V HN 0.522 nan 8.190 nan 0.000 0.461 231 H N -0.826 118.263 119.070 0.032 0.000 2.539 231 H HA 0.442 4.999 4.556 0.000 0.000 0.269 231 H C 1.722 177.086 175.328 0.060 0.000 0.980 231 H CA 0.935 57.028 56.048 0.074 0.000 1.152 231 H CB 0.176 29.977 29.762 0.065 0.000 1.407 231 H HN 0.449 nan 8.280 nan 0.000 0.564 232 I N -0.389 120.261 120.570 0.133 0.000 2.900 232 I HA -0.089 4.081 4.170 0.000 0.000 0.251 232 I C 1.386 177.593 176.117 0.151 0.000 1.102 232 I CA 0.257 61.616 61.300 0.098 0.000 1.457 232 I CB 0.092 38.086 38.000 -0.009 0.000 1.285 232 I HN 0.106 nan 8.210 nan 0.000 0.459 233 N N 1.113 119.929 118.700 0.193 0.000 2.520 233 N HA -0.103 4.637 4.740 0.000 0.000 0.185 233 N C 1.888 177.593 175.510 0.325 0.000 1.068 233 N CA 1.318 54.541 53.050 0.287 0.000 0.911 233 N CB -0.267 38.406 38.487 0.310 0.000 0.961 233 N HN 0.367 nan 8.380 nan 0.000 0.446 234 S N -0.605 115.229 115.700 0.223 0.000 2.419 234 S HA -0.060 4.410 4.470 0.000 0.000 0.233 234 S C 2.145 176.816 174.600 0.119 0.000 1.016 234 S CA 0.991 59.292 58.200 0.167 0.000 0.974 234 S CB -0.869 62.414 63.200 0.138 0.000 0.786 234 S HN 0.319 nan 8.310 nan 0.000 0.492 235 G N 2.087 110.968 108.800 0.135 0.000 2.475 235 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 235 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 235 G C 1.316 176.259 174.900 0.071 0.000 1.125 235 G CA 1.064 46.225 45.100 0.102 0.000 0.755 235 G HN 0.606 nan 8.290 nan 0.000 0.565 236 I N 0.609 121.242 120.570 0.106 0.000 2.315 236 I HA -0.091 4.079 4.170 0.000 0.000 0.248 236 I C 2.382 178.446 176.117 -0.088 0.000 1.117 236 I CA 0.459 61.801 61.300 0.069 0.000 1.404 236 I CB -0.069 38.062 38.000 0.218 0.000 1.071 236 I HN 0.069 nan 8.210 nan 0.000 0.419 237 I N 0.648 121.119 120.570 -0.165 0.000 2.353 237 I HA -0.181 3.989 4.170 0.000 0.000 0.248 237 I C 2.109 178.141 176.117 -0.142 0.000 1.119 237 I CA 1.296 62.473 61.300 -0.205 0.000 1.417 237 I CB -1.553 36.347 38.000 -0.166 0.000 1.078 237 I HN 0.277 nan 8.210 nan 0.000 0.421 238 N N 1.428 120.087 118.700 -0.068 0.000 2.166 238 N HA -0.215 4.525 4.740 0.000 0.000 0.186 238 N C 1.830 177.294 175.510 -0.077 0.000 1.019 238 N CA 1.156 54.177 53.050 -0.048 0.000 0.856 238 N CB -0.275 38.226 38.487 0.022 0.000 0.993 238 N HN 0.282 nan 8.380 nan 0.000 0.426 239 K N 1.120 121.462 120.400 -0.098 0.000 2.057 239 K HA 0.063 4.383 4.320 0.000 0.000 0.207 239 K C 1.800 178.294 176.600 -0.177 0.000 1.049 239 K CA 1.212 57.412 56.287 -0.146 0.000 0.931 239 K CB -0.435 31.958 32.500 -0.178 0.000 0.714 239 K HN 0.104 nan 8.250 nan 0.000 0.440 240 A N 0.631 123.303 122.820 -0.246 0.000 1.908 240 A HA -0.109 4.211 4.320 0.000 0.000 0.218 240 A C 2.387 179.781 177.584 -0.317 0.000 1.181 240 A CA 2.111 53.925 52.037 -0.372 0.000 0.627 240 A CB -1.135 17.429 19.000 -0.727 0.000 0.818 240 A HN 0.444 nan 8.150 nan 0.000 0.445 241 A N -1.677 120.967 122.820 -0.294 0.000 1.930 241 A HA -0.094 4.226 4.320 0.000 0.000 0.217 241 A C 2.133 179.540 177.584 -0.295 0.000 1.175 241 A CA 1.602 53.429 52.037 -0.349 0.000 0.627 241 A CB -0.794 17.916 19.000 -0.482 0.000 0.815 241 A HN 0.771 nan 8.150 nan 0.000 0.443 242 Y N 0.472 120.533 120.300 -0.399 0.000 2.181 242 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 242 Y C 1.917 177.490 175.900 -0.545 0.000 1.146 242 Y CA 1.955 59.649 58.100 -0.676 0.000 1.164 242 Y CB -0.224 37.863 38.460 -0.623 0.000 0.982 242 Y HN 0.212 nan 8.280 nan 0.000 0.515 243 L N -0.317 120.685 121.223 -0.368 0.000 2.093 243 L HA -0.203 4.137 4.340 0.000 0.000 0.208 243 L C 2.378 179.043 176.870 -0.341 0.000 1.085 243 L CA 1.182 55.799 54.840 -0.371 0.000 0.755 243 L CB -0.482 41.469 42.059 -0.181 0.000 0.904 243 L HN 0.295 nan 8.230 nan 0.000 0.435 244 I N -1.021 119.392 120.570 -0.261 0.000 2.361 244 I HA -0.309 3.861 4.170 0.000 0.000 0.251 244 I C 2.774 178.773 176.117 -0.197 0.000 1.133 244 I CA 1.242 62.448 61.300 -0.157 0.000 1.413 244 I CB -0.168 37.803 38.000 -0.048 0.000 1.073 244 I HN 0.221 nan 8.210 nan 0.000 0.424 245 S N -0.060 115.455 115.700 -0.308 0.000 2.336 245 S HA -0.134 4.336 4.470 0.000 0.000 0.216 245 S C 1.962 176.344 174.600 -0.363 0.000 1.032 245 S CA 1.071 59.098 58.200 -0.288 0.000 0.973 245 S CB 0.065 63.133 63.200 -0.220 0.000 0.888 245 S HN 0.349 nan 8.310 nan 0.000 0.455 246 Q N 0.204 119.622 119.800 -0.638 0.000 2.339 246 Q HA 0.324 4.664 4.340 0.000 0.000 0.205 246 Q C 1.255 176.992 176.000 -0.437 0.000 0.925 246 Q CA 0.702 56.132 55.803 -0.622 0.000 0.898 246 Q CB -0.081 27.968 28.738 -1.150 0.000 1.013 246 Q HN 0.637 nan 8.270 nan 0.000 0.504 247 G N -0.298 108.256 108.800 -0.410 0.000 2.756 247 G HA2 0.218 4.178 3.960 0.000 0.000 0.678 247 G HA3 0.218 4.178 3.960 0.000 0.000 0.678 247 G C -0.030 174.755 174.900 -0.192 0.000 1.349 247 G CA -0.127 44.832 45.100 -0.236 0.000 0.847 247 G HN 0.732 nan 8.290 nan 0.000 0.548 248 G N -2.233 106.511 108.800 -0.093 0.000 2.369 248 G HA2 0.609 4.569 3.960 0.000 0.000 0.307 248 G HA3 0.609 4.569 3.960 0.000 0.000 0.307 248 G C -0.702 174.201 174.900 0.005 0.000 1.327 248 G CA 0.515 45.595 45.100 -0.034 0.000 0.963 248 G HN 1.770 nan 8.290 nan 0.000 0.590 249 T N 0.566 115.139 114.554 0.031 0.000 2.791 249 T HA 0.609 4.959 4.350 0.000 0.000 0.288 249 T C -0.902 173.861 174.700 0.105 0.000 0.999 249 T CA -0.192 61.940 62.100 0.054 0.000 0.952 249 T CB 1.101 69.983 68.868 0.024 0.000 0.938 249 T HN 0.821 nan 8.240 nan 0.000 0.444 250 H N 1.807 120.884 119.070 0.013 0.000 2.609 250 H HA 0.356 4.912 4.556 0.000 0.000 0.344 250 H C -0.590 174.801 175.328 0.105 0.000 1.040 250 H CA -1.020 55.027 56.048 -0.000 0.000 1.216 250 H CB 0.306 30.099 29.762 0.052 0.000 1.529 250 H HN 0.722 nan 8.280 nan 0.000 0.519 251 Y N 3.077 123.194 120.300 -0.304 0.000 3.721 251 Y HA -0.286 4.264 4.550 0.000 0.000 0.218 251 Y C 1.672 177.520 175.900 -0.087 0.000 1.188 251 Y CA 1.406 59.366 58.100 -0.233 0.000 1.607 251 Y CB -1.546 36.734 38.460 -0.300 0.000 1.496 251 Y HN 1.103 nan 8.280 nan 0.000 0.626 252 G N -2.099 106.729 108.800 0.046 0.000 2.205 252 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 252 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 252 G C -0.105 174.830 174.900 0.058 0.000 0.980 252 G CA -0.037 45.091 45.100 0.046 0.000 0.632 252 G HN 0.617 nan 8.290 nan 0.000 0.533 253 V N 1.790 121.757 119.914 0.088 0.000 2.370 253 V HA 0.642 4.762 4.120 0.000 0.000 0.279 253 V C 0.473 176.612 176.094 0.074 0.000 1.029 253 V CA -0.203 62.148 62.300 0.085 0.000 0.870 253 V CB 1.651 33.543 31.823 0.115 0.000 0.984 253 V HN 0.331 nan 8.190 nan 0.000 0.451 254 S N 3.790 119.517 115.700 0.046 0.000 2.541 254 S HA 0.732 5.202 4.470 0.000 0.000 0.283 254 S C -0.342 174.268 174.600 0.017 0.000 1.196 254 S CA -0.560 57.656 58.200 0.027 0.000 1.062 254 S CB 1.760 64.968 63.200 0.013 0.000 1.009 254 S HN 0.486 nan 8.310 nan 0.000 0.502 255 V N 2.790 122.702 119.914 -0.003 0.000 2.709 255 V HA 0.396 4.516 4.120 0.000 0.000 0.308 255 V C -0.436 175.628 176.094 -0.050 0.000 1.062 255 V CA -0.834 61.452 62.300 -0.024 0.000 0.901 255 V CB 1.972 33.770 31.823 -0.043 0.000 1.003 255 V HN 0.667 nan 8.190 nan 0.000 0.425 256 V N 3.287 123.172 119.914 -0.048 0.000 2.432 256 V HA 0.499 4.619 4.120 0.000 0.000 0.275 256 V C 1.111 177.150 176.094 -0.091 0.000 1.043 256 V CA -0.123 62.139 62.300 -0.063 0.000 0.925 256 V CB 1.381 33.175 31.823 -0.048 0.000 0.985 256 V HN 1.035 nan 8.190 nan 0.000 0.466 257 G N 4.067 112.795 108.800 -0.120 0.000 2.380 257 G HA2 0.326 4.286 3.960 0.000 0.000 0.242 257 G HA3 0.326 4.286 3.960 0.000 0.000 0.242 257 G C 0.615 175.440 174.900 -0.124 0.000 1.298 257 G CA -0.138 44.869 45.100 -0.157 0.000 0.878 257 G HN 1.000 nan 8.290 nan 0.000 0.542 258 I N 0.044 120.539 120.570 -0.124 0.000 4.154 258 I HA 0.550 4.721 4.170 0.000 0.000 0.334 258 I C 0.850 176.906 176.117 -0.102 0.000 1.371 258 I CA 0.043 61.274 61.300 -0.114 0.000 1.110 258 I CB -0.058 37.864 38.000 -0.131 0.000 1.085 258 I HN 0.920 nan 8.210 nan 0.000 0.398 259 G N 2.991 111.729 108.800 -0.104 0.000 2.662 259 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 259 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 259 G C 0.467 175.333 174.900 -0.056 0.000 1.271 259 G CA -0.147 44.903 45.100 -0.083 0.000 0.816 259 G HN 0.579 nan 8.290 nan 0.000 0.608 260 R N 0.137 120.599 120.500 -0.062 0.000 2.115 260 R HA 0.016 4.356 4.340 0.000 0.000 0.226 260 R C 1.559 177.860 176.300 0.001 0.000 1.100 260 R CA 1.941 58.008 56.100 -0.054 0.000 0.980 260 R CB -0.265 29.922 30.300 -0.187 0.000 0.875 260 R HN 0.477 nan 8.270 nan 0.000 0.445 261 D N 1.014 121.423 120.400 0.015 0.000 2.097 261 D HA -0.086 4.554 4.640 0.000 0.000 0.195 261 D C 1.698 178.073 176.300 0.124 0.000 0.989 261 D CA 1.605 55.645 54.000 0.068 0.000 0.827 261 D CB 0.140 40.969 40.800 0.048 0.000 0.966 261 D HN 0.277 nan 8.370 nan 0.000 0.456 262 K N -0.111 120.346 120.400 0.095 0.000 2.057 262 K HA -0.096 4.224 4.320 0.000 0.000 0.206 262 K C 1.996 178.723 176.600 0.211 0.000 1.050 262 K CA 0.439 56.819 56.287 0.154 0.000 0.935 262 K CB -0.186 32.309 32.500 -0.010 0.000 0.715 262 K HN 0.071 nan 8.250 nan 0.000 0.439 263 L N 1.155 122.460 121.223 0.136 0.000 1.990 263 L HA -0.158 4.182 4.340 0.000 0.000 0.213 263 L C 2.147 179.172 176.870 0.258 0.000 1.072 263 L CA 2.325 57.262 54.840 0.162 0.000 0.755 263 L CB -1.098 40.967 42.059 0.010 0.000 0.889 263 L HN 0.214 nan 8.230 nan 0.000 0.432 264 G N -1.088 107.840 108.800 0.214 0.000 2.440 264 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 264 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 264 G C 1.743 177.003 174.900 0.601 0.000 1.154 264 G CA 0.988 46.323 45.100 0.391 0.000 0.767 264 G HN 0.426 nan 8.290 nan 0.000 0.552 265 K N -0.342 120.338 120.400 0.467 0.000 2.097 265 K HA 0.117 4.437 4.320 0.000 0.000 0.205 265 K C 2.447 179.298 176.600 0.417 0.000 1.050 265 K CA 0.711 57.264 56.287 0.443 0.000 0.938 265 K CB -0.176 32.525 32.500 0.333 0.000 0.718 265 K HN 0.337 nan 8.250 nan 0.000 0.442 266 I N -0.354 120.465 120.570 0.415 0.000 2.252 266 I HA -0.234 3.936 4.170 0.000 0.000 0.245 266 I C 1.738 178.028 176.117 0.288 0.000 1.102 266 I CA 1.239 62.739 61.300 0.334 0.000 1.385 266 I CB -0.134 38.072 38.000 0.344 0.000 1.064 266 I HN 0.080 nan 8.210 nan 0.000 0.414 267 F N -0.464 119.650 119.950 0.273 0.000 2.186 267 F HA -0.247 4.280 4.527 0.000 0.000 0.299 267 F C 2.459 178.469 175.800 0.351 0.000 1.090 267 F CA 1.445 59.618 58.000 0.288 0.000 1.307 267 F CB -0.473 38.661 39.000 0.224 0.000 1.019 267 F HN 0.016 nan 8.300 nan 0.000 0.489 268 Y N 0.802 121.374 120.300 0.454 0.000 2.181 268 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 268 Y C 2.706 178.637 175.900 0.051 0.000 1.146 268 Y CA 1.741 59.915 58.100 0.123 0.000 1.164 268 Y CB -0.290 38.043 38.460 -0.210 0.000 0.982 268 Y HN -0.108 nan 8.280 nan 0.000 0.515 269 R N 0.229 120.831 120.500 0.171 0.000 2.073 269 R HA -0.155 4.186 4.340 0.000 0.000 0.234 269 R C 2.398 178.680 176.300 -0.030 0.000 1.134 269 R CA 1.328 57.450 56.100 0.036 0.000 0.952 269 R CB -0.603 29.773 30.300 0.128 0.000 0.850 269 R HN 0.417 nan 8.270 nan 0.000 0.433 270 A N 1.244 124.093 122.820 0.048 0.000 1.865 270 A HA -0.209 4.111 4.320 0.000 0.000 0.217 270 A C 2.068 179.644 177.584 -0.014 0.000 1.191 270 A CA 1.583 53.657 52.037 0.063 0.000 0.623 270 A CB -0.813 18.121 19.000 -0.111 0.000 0.826 270 A HN 0.409 nan 8.150 nan 0.000 0.444 271 L N 0.371 121.561 121.223 -0.056 0.000 2.042 271 L HA -0.145 4.195 4.340 0.000 0.000 0.210 271 L C 2.615 179.359 176.870 -0.211 0.000 1.076 271 L CA 3.026 57.806 54.840 -0.099 0.000 0.749 271 L CB -0.755 41.244 42.059 -0.100 0.000 0.893 271 L HN 0.589 nan 8.230 nan 0.000 0.432 272 T N -5.027 109.310 114.554 -0.362 0.000 3.051 272 T HA 0.019 4.369 4.350 0.000 0.000 0.255 272 T C 1.595 176.109 174.700 -0.310 0.000 1.085 272 T CA 0.446 62.312 62.100 -0.389 0.000 1.109 272 T CB 0.043 68.539 68.868 -0.620 0.000 0.921 272 T HN 0.379 nan 8.240 nan 0.000 0.488 273 Q N -0.977 118.606 119.800 -0.361 0.000 2.369 273 Q HA 0.254 4.594 4.340 0.000 0.000 0.254 273 Q C 0.781 176.452 176.000 -0.548 0.000 0.858 273 Q CA 0.512 55.995 55.803 -0.534 0.000 0.961 273 Q CB 0.470 28.624 28.738 -0.972 0.000 1.119 273 Q HN 0.618 nan 8.270 nan 0.000 0.538 274 Y N -0.147 120.103 120.300 -0.084 0.000 2.526 274 Y HA 0.284 4.834 4.550 0.000 0.000 0.265 274 Y C 1.014 176.877 175.900 -0.061 0.000 1.092 274 Y CA -0.300 57.757 58.100 -0.071 0.000 1.277 274 Y CB 0.712 39.123 38.460 -0.083 0.000 1.228 274 Y HN -0.118 nan 8.280 nan 0.000 0.507 275 L N 0.926 122.193 121.223 0.074 0.000 2.453 275 L HA 0.361 4.702 4.340 0.000 0.000 0.261 275 L C 0.673 177.558 176.870 0.024 0.000 1.179 275 L CA -0.145 54.722 54.840 0.046 0.000 0.813 275 L CB 0.892 42.974 42.059 0.038 0.000 1.110 275 L HN 0.133 nan 8.230 nan 0.000 0.466 276 T N -2.502 112.070 114.554 0.030 0.000 2.864 276 T HA 0.419 4.769 4.350 0.000 0.000 0.289 276 T C -2.313 172.406 174.700 0.032 0.000 1.082 276 T CA -1.827 60.286 62.100 0.021 0.000 1.009 276 T CB 1.897 70.776 68.868 0.020 0.000 1.234 276 T HN 0.225 nan 8.240 nan 0.000 0.526 277 P HA -0.029 nan 4.420 nan 0.000 0.218 277 P C 1.164 178.493 177.300 0.047 0.000 1.146 277 P CA 1.417 64.538 63.100 0.036 0.000 0.813 277 P CB -0.145 31.569 31.700 0.023 0.000 0.778 278 T N -6.011 108.566 114.554 0.039 0.000 3.174 278 T HA 0.266 4.616 4.350 0.000 0.000 0.269 278 T C 0.523 175.249 174.700 0.045 0.000 1.017 278 T CA -0.401 61.723 62.100 0.040 0.000 0.899 278 T CB -0.696 68.187 68.868 0.025 0.000 1.077 278 T HN -0.202 nan 8.240 nan 0.000 0.552 279 S N 3.651 119.385 115.700 0.056 0.000 2.552 279 S HA 0.196 4.666 4.470 0.000 0.000 0.289 279 S C 0.683 175.341 174.600 0.096 0.000 1.304 279 S CA -0.562 57.676 58.200 0.064 0.000 1.063 279 S CB 0.110 63.354 63.200 0.074 0.000 0.848 279 S HN 0.849 nan 8.310 nan 0.000 0.499 280 N N 1.031 119.787 118.700 0.093 0.000 2.671 280 N HA 0.334 5.074 4.740 0.000 0.000 0.303 280 N C 0.085 175.757 175.510 0.270 0.000 1.277 280 N CA -0.853 52.275 53.050 0.129 0.000 0.933 280 N CB 0.177 38.688 38.487 0.039 0.000 1.190 280 N HN 0.275 nan 8.380 nan 0.000 0.600 281 F N 0.330 120.307 119.950 0.046 0.000 2.126 281 F HA -0.132 4.395 4.527 0.000 0.000 0.299 281 F C 2.976 178.727 175.800 -0.082 0.000 1.096 281 F CA 0.795 58.813 58.000 0.030 0.000 1.255 281 F CB -1.313 37.715 39.000 0.047 0.000 0.997 281 F HN 0.585 nan 8.300 nan 0.000 0.479 282 S N -0.530 115.221 115.700 0.085 0.000 2.382 282 S HA -0.206 4.265 4.470 0.000 0.000 0.228 282 S C 1.923 176.463 174.600 -0.100 0.000 1.027 282 S CA 1.291 59.453 58.200 -0.063 0.000 0.991 282 S CB -0.184 62.970 63.200 -0.077 0.000 0.823 282 S HN 0.489 nan 8.310 nan 0.000 0.469 283 Q N 0.016 119.792 119.800 -0.040 0.000 2.172 283 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 283 Q C 2.128 178.065 176.000 -0.106 0.000 0.964 283 Q CA 1.194 56.958 55.803 -0.065 0.000 0.855 283 Q CB -0.260 28.469 28.738 -0.015 0.000 0.918 283 Q HN 0.515 nan 8.270 nan 0.000 0.444 284 L N 1.000 122.181 121.223 -0.069 0.000 2.083 284 L HA -0.183 4.158 4.340 0.000 0.000 0.209 284 L C 2.287 178.918 176.870 -0.398 0.000 1.083 284 L CA 1.772 56.535 54.840 -0.127 0.000 0.752 284 L CB -0.357 41.707 42.059 0.009 0.000 0.899 284 L HN 0.063 nan 8.230 nan 0.000 0.433 285 R N -0.302 119.837 120.500 -0.602 0.000 2.081 285 R HA -0.134 4.206 4.340 0.000 0.000 0.235 285 R C 2.114 178.068 176.300 -0.577 0.000 1.131 285 R CA 1.384 56.845 56.100 -1.066 0.000 0.960 285 R CB -0.446 29.238 30.300 -1.027 0.000 0.856 285 R HN 0.484 nan 8.270 nan 0.000 0.436 286 A N 0.861 123.462 122.820 -0.365 0.000 1.933 286 A HA -0.073 4.247 4.320 0.000 0.000 0.218 286 A C 2.364 179.759 177.584 -0.314 0.000 1.175 286 A CA 1.609 53.477 52.037 -0.281 0.000 0.628 286 A CB -0.661 18.212 19.000 -0.212 0.000 0.814 286 A HN 0.564 nan 8.150 nan 0.000 0.444 287 A N -0.211 122.432 122.820 -0.296 0.000 1.898 287 A HA 0.199 4.519 4.320 0.000 0.000 0.216 287 A C 2.479 179.898 177.584 -0.276 0.000 1.181 287 A CA 1.961 53.828 52.037 -0.285 0.000 0.620 287 A CB -0.903 18.027 19.000 -0.118 0.000 0.819 287 A HN 0.993 nan 8.150 nan 0.000 0.442 288 A N -0.700 121.934 122.820 -0.309 0.000 1.897 288 A HA 0.067 4.387 4.320 0.000 0.000 0.215 288 A C 2.216 179.704 177.584 -0.159 0.000 1.181 288 A CA 1.617 53.487 52.037 -0.278 0.000 0.620 288 A CB -0.820 17.973 19.000 -0.345 0.000 0.821 288 A HN 0.341 nan 8.150 nan 0.000 0.443 289 V N -0.125 119.671 119.914 -0.195 0.000 2.358 289 V HA -0.252 3.868 4.120 0.000 0.000 0.246 289 V C 2.755 178.771 176.094 -0.130 0.000 1.047 289 V CA 2.326 64.552 62.300 -0.123 0.000 1.035 289 V CB -0.645 31.092 31.823 -0.143 0.000 0.658 289 V HN 0.681 nan 8.190 nan 0.000 0.452 290 Q N 0.409 120.065 119.800 -0.240 0.000 2.084 290 Q HA -0.151 4.190 4.340 0.000 0.000 0.202 290 Q C 2.335 178.232 176.000 -0.172 0.000 0.978 290 Q CA 2.270 57.897 55.803 -0.294 0.000 0.844 290 Q CB -0.520 27.832 28.738 -0.644 0.000 0.898 290 Q HN 0.616 nan 8.270 nan 0.000 0.426 291 S N 0.187 115.822 115.700 -0.108 0.000 2.359 291 S HA -0.165 4.305 4.470 0.000 0.000 0.224 291 S C 1.938 176.578 174.600 0.067 0.000 1.035 291 S CA 1.171 59.432 58.200 0.102 0.000 1.018 291 S CB -0.714 62.563 63.200 0.128 0.000 0.876 291 S HN 0.611 nan 8.310 nan 0.000 0.448 292 A N 1.149 124.017 122.820 0.081 0.000 1.933 292 A HA -0.114 4.206 4.320 0.000 0.000 0.218 292 A C 2.316 179.984 177.584 0.139 0.000 1.175 292 A CA 2.021 54.177 52.037 0.197 0.000 0.628 292 A CB -1.294 17.835 19.000 0.215 0.000 0.814 292 A HN 0.474 nan 8.150 nan 0.000 0.444 293 T N 0.277 114.862 114.554 0.052 0.000 2.708 293 T HA -0.134 4.216 4.350 0.000 0.000 0.266 293 T C 1.539 176.238 174.700 -0.001 0.000 1.037 293 T CA 1.625 63.739 62.100 0.024 0.000 1.146 293 T CB -0.439 68.419 68.868 -0.018 0.000 0.865 293 T HN 0.486 nan 8.240 nan 0.000 0.435 294 D N 1.018 121.413 120.400 -0.008 0.000 2.123 294 D HA -0.030 4.611 4.640 0.000 0.000 0.196 294 D C 2.090 178.330 176.300 -0.100 0.000 0.992 294 D CA 0.925 54.916 54.000 -0.015 0.000 0.833 294 D CB -0.329 40.497 40.800 0.044 0.000 0.954 294 D HN 0.331 nan 8.370 nan 0.000 0.455 295 L N -1.435 119.661 121.223 -0.210 0.000 2.127 295 L HA -0.051 4.289 4.340 0.000 0.000 0.203 295 L C 1.470 177.916 176.870 -0.707 0.000 1.080 295 L CA 0.832 55.343 54.840 -0.548 0.000 0.768 295 L CB -0.112 41.369 42.059 -0.964 0.000 0.924 295 L HN 0.060 nan 8.230 nan 0.000 0.444 296 Y N -0.720 119.603 120.300 0.039 0.000 2.527 296 Y HA 0.478 5.028 4.550 0.000 0.000 0.247 296 Y C 0.918 176.831 175.900 0.021 0.000 1.138 296 Y CA -0.099 58.019 58.100 0.030 0.000 1.228 296 Y CB 0.980 39.459 38.460 0.032 0.000 1.252 296 Y HN 0.090 nan 8.280 nan 0.000 0.531 297 G N 0.566 109.431 108.800 0.107 0.000 2.788 297 G HA2 -0.212 3.749 3.960 0.000 0.000 0.686 297 G HA3 -0.212 3.749 3.960 0.000 0.000 0.686 297 G C 0.566 175.508 174.900 0.070 0.000 1.147 297 G CA -0.211 44.934 45.100 0.075 0.000 0.755 297 G HN 0.304 nan 8.290 nan 0.000 0.634 298 S N -0.419 115.304 115.700 0.039 0.000 2.419 298 S HA -0.114 4.356 4.470 0.000 0.000 0.235 298 S C 2.075 176.693 174.600 0.030 0.000 1.019 298 S CA 2.358 60.575 58.200 0.028 0.000 0.982 298 S CB -0.300 62.906 63.200 0.009 0.000 0.789 298 S HN 2.172 nan 8.310 nan 0.000 0.490 299 T N 0.489 115.063 114.554 0.033 0.000 3.206 299 T HA 0.319 4.669 4.350 0.000 0.000 0.253 299 T C 0.617 175.337 174.700 0.034 0.000 1.042 299 T CA -0.023 62.093 62.100 0.027 0.000 0.931 299 T CB -0.429 68.452 68.868 0.020 0.000 1.029 299 T HN 0.502 nan 8.240 nan 0.000 0.564 300 S N 0.715 116.446 115.700 0.053 0.000 2.593 300 S HA 0.163 4.633 4.470 0.000 0.000 0.269 300 S C 1.292 175.906 174.600 0.024 0.000 1.334 300 S CA -0.494 57.738 58.200 0.053 0.000 1.015 300 S CB 1.443 64.712 63.200 0.115 0.000 0.912 300 S HN 0.266 nan 8.310 nan 0.000 0.541 301 Q N 0.916 120.714 119.800 -0.004 0.000 2.224 301 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 301 Q C 1.515 177.494 176.000 -0.036 0.000 0.970 301 Q CA 1.991 57.780 55.803 -0.023 0.000 0.865 301 Q CB -0.436 28.275 28.738 -0.045 0.000 0.922 301 Q HN 0.878 nan 8.270 nan 0.000 0.445 302 E N -0.729 119.431 120.200 -0.066 0.000 2.051 302 E HA -0.120 4.231 4.350 0.000 0.000 0.192 302 E C 1.983 178.601 176.600 0.030 0.000 0.991 302 E CA 1.422 57.772 56.400 -0.084 0.000 0.799 302 E CB -0.393 29.146 29.700 -0.269 0.000 0.748 302 E HN 0.178 nan 8.360 nan 0.000 0.449 303 V N 1.057 121.012 119.914 0.067 0.000 2.332 303 V HA -0.309 3.811 4.120 0.000 0.000 0.248 303 V C 2.205 178.328 176.094 0.049 0.000 1.055 303 V CA 1.857 64.199 62.300 0.070 0.000 1.038 303 V CB -0.880 30.979 31.823 0.061 0.000 0.651 303 V HN 0.371 nan 8.190 nan 0.000 0.450 304 A N -0.488 122.351 122.820 0.032 0.000 1.892 304 A HA -0.259 4.061 4.320 0.000 0.000 0.218 304 A C 2.491 180.094 177.584 0.033 0.000 1.188 304 A CA 2.567 54.620 52.037 0.026 0.000 0.631 304 A CB -0.839 18.168 19.000 0.012 0.000 0.822 304 A HN 0.521 nan 8.150 nan 0.000 0.447 305 S N -0.695 115.019 115.700 0.022 0.000 2.368 305 S HA -0.112 4.358 4.470 0.000 0.000 0.225 305 S C 1.880 176.518 174.600 0.063 0.000 1.030 305 S CA 1.303 59.515 58.200 0.019 0.000 0.999 305 S CB -0.444 62.746 63.200 -0.015 0.000 0.844 305 S HN 0.334 nan 8.310 nan 0.000 0.459 306 V N 1.856 121.833 119.914 0.104 0.000 2.343 306 V HA -0.210 3.910 4.120 0.000 0.000 0.247 306 V C 2.262 178.512 176.094 0.259 0.000 1.051 306 V CA 1.674 64.097 62.300 0.205 0.000 1.036 306 V CB -0.521 31.419 31.823 0.195 0.000 0.654 306 V HN 0.416 nan 8.190 nan 0.000 0.451 307 K N -0.364 120.125 120.400 0.149 0.000 2.026 307 K HA -0.227 4.093 4.320 0.000 0.000 0.208 307 K C 2.284 178.969 176.600 0.141 0.000 1.048 307 K CA 1.739 58.107 56.287 0.134 0.000 0.929 307 K CB -0.256 32.282 32.500 0.063 0.000 0.713 307 K HN 0.549 nan 8.250 nan 0.000 0.439 308 Q N 0.174 120.030 119.800 0.093 0.000 2.061 308 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 308 Q C 2.212 178.256 176.000 0.073 0.000 0.984 308 Q CA 1.704 57.550 55.803 0.071 0.000 0.846 308 Q CB -0.285 28.477 28.738 0.040 0.000 0.902 308 Q HN 0.359 nan 8.270 nan 0.000 0.421 309 A N 0.454 123.302 122.820 0.046 0.000 1.877 309 A HA -0.171 4.149 4.320 0.000 0.000 0.216 309 A C 1.832 179.357 177.584 -0.098 0.000 1.186 309 A CA 1.276 53.283 52.037 -0.051 0.000 0.620 309 A CB -0.804 18.113 19.000 -0.137 0.000 0.822 309 A HN 0.314 nan 8.150 nan 0.000 0.443 310 F N 0.511 120.474 119.950 0.022 0.000 2.134 310 F HA -0.157 4.370 4.527 0.000 0.000 0.299 310 F C 2.138 177.938 175.800 -0.001 0.000 1.097 310 F CA 1.725 59.724 58.000 -0.001 0.000 1.264 310 F CB -0.332 38.654 39.000 -0.024 0.000 1.001 310 F HN 0.192 nan 8.300 nan 0.000 0.479 311 D N 0.052 120.558 120.400 0.175 0.000 2.123 311 D HA -0.169 4.472 4.640 0.000 0.000 0.196 311 D C 2.328 178.700 176.300 0.121 0.000 0.992 311 D CA 1.400 55.471 54.000 0.118 0.000 0.833 311 D CB -0.595 40.265 40.800 0.099 0.000 0.954 311 D HN 0.228 nan 8.370 nan 0.000 0.455 312 A N 0.425 123.325 122.820 0.134 0.000 1.972 312 A HA -0.131 4.189 4.320 0.000 0.000 0.219 312 A C 2.152 179.917 177.584 0.301 0.000 1.169 312 A CA 1.724 53.894 52.037 0.222 0.000 0.635 312 A CB -0.416 18.725 19.000 0.236 0.000 0.810 312 A HN 0.258 nan 8.150 nan 0.000 0.446 313 V N -4.201 115.791 119.914 0.130 0.000 3.596 313 V HA 0.555 4.675 4.120 0.000 0.000 0.289 313 V C 1.242 177.106 176.094 -0.384 0.000 1.336 313 V CA 0.542 62.843 62.300 0.001 0.000 1.137 313 V CB -0.826 30.999 31.823 0.004 0.000 0.966 313 V HN 1.433 nan 8.190 nan 0.000 0.428 314 G N 0.106 108.748 108.800 -0.264 0.000 2.143 314 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 314 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 314 G C 0.027 174.848 174.900 -0.132 0.000 0.981 314 G CA 0.106 45.035 45.100 -0.285 0.000 0.665 314 G HN 0.828 nan 8.290 nan 0.000 0.528 315 V N 1.909 121.789 119.914 -0.057 0.000 2.364 315 V HA 0.564 4.684 4.120 0.000 0.000 0.272 315 V C 0.258 176.328 176.094 -0.040 0.000 1.036 315 V CA -0.604 61.638 62.300 -0.097 0.000 0.880 315 V CB 1.500 33.395 31.823 0.119 0.000 0.991 315 V HN 0.260 nan 8.190 nan 0.000 0.460 316 K N 0.000 120.329 120.400 -0.119 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 316 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543