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 1t7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.158 174.090 0.113 0.000 1.270 1 c CA 0.000 56.404 56.329 0.124 0.000 1.963 1 c CB 0.000 42.555 42.510 0.074 0.000 2.134 2 G N 0.100 108.958 108.800 0.096 0.000 2.175 2 G HA2 -0.108 3.855 3.960 0.004 0.000 0.265 2 G HA3 -0.108 3.855 3.960 0.004 0.000 0.265 2 G C -0.136 175.016 174.900 0.419 0.000 0.979 2 G CA 0.581 45.765 45.100 0.141 0.000 0.663 2 G HN 1.989 nan 8.290 nan 0.000 0.533 3 V N 1.835 121.970 119.914 0.368 0.000 2.305 3 V HA 0.401 4.523 4.120 0.004 0.000 0.275 3 V C -1.844 174.403 176.094 0.255 0.000 1.020 3 V CA -1.494 60.988 62.300 0.304 0.000 0.811 3 V CB 1.683 33.603 31.823 0.162 0.000 1.031 3 V HN 0.143 nan 8.190 nan 0.000 0.439 4 P HA 0.261 nan 4.420 nan 0.000 0.271 4 P C 0.798 178.079 177.300 -0.032 0.000 1.216 4 P CA -0.127 62.974 63.100 0.001 0.000 0.771 4 P CB 1.297 32.870 31.700 -0.213 0.000 0.864 5 A N 3.883 126.667 122.820 -0.060 0.000 1.969 5 A HA -0.035 4.287 4.320 0.004 0.000 0.218 5 A C 0.944 178.474 177.584 -0.090 0.000 1.169 5 A CA 1.042 53.047 52.037 -0.053 0.000 0.635 5 A CB -0.660 18.311 19.000 -0.049 0.000 0.810 5 A HN 0.559 nan 8.150 nan 0.000 0.445 6 I N 1.108 121.586 120.570 -0.153 0.000 2.328 6 I HA 0.152 4.324 4.170 0.004 0.000 0.287 6 I C -0.594 175.376 176.117 -0.247 0.000 1.012 6 I CA -0.687 60.499 61.300 -0.189 0.000 1.195 6 I CB 1.347 39.211 38.000 -0.227 0.000 1.350 6 I HN 0.164 nan 8.210 nan 0.000 0.464 7 Q N 7.829 127.519 119.800 -0.184 0.000 2.311 7 Q HA 0.219 4.562 4.340 0.004 0.000 0.272 7 Q C -2.109 173.718 176.000 -0.288 0.000 1.012 7 Q CA -1.322 54.369 55.803 -0.187 0.000 0.891 7 Q CB 0.613 29.299 28.738 -0.087 0.000 1.201 7 Q HN 0.370 nan 8.270 nan 0.000 0.391 8 P HA 0.172 nan 4.420 nan 0.000 0.276 8 P C -0.684 176.496 177.300 -0.199 0.000 1.244 8 P CA -0.376 62.415 63.100 -0.515 0.000 0.801 8 P CB 0.917 31.972 31.700 -1.076 0.000 1.006 9 V N 3.027 122.868 119.914 -0.122 0.000 2.326 9 V HA 0.258 4.380 4.120 0.004 0.000 0.281 9 V C 0.516 176.633 176.094 0.040 0.000 1.015 9 V CA -0.514 61.769 62.300 -0.028 0.000 0.823 9 V CB 0.839 32.639 31.823 -0.038 0.000 1.009 9 V HN 0.375 nan 8.190 nan 0.000 0.436 10 L N 3.567 124.841 121.223 0.085 0.000 2.379 10 L HA 0.698 5.041 4.340 0.004 0.000 0.269 10 L C 0.728 177.646 176.870 0.079 0.000 1.084 10 L CA 0.003 54.914 54.840 0.119 0.000 0.802 10 L CB 1.475 43.642 42.059 0.180 0.000 1.175 10 L HN 0.819 nan 8.230 nan 0.000 0.448 17 V N 5.608 125.532 119.914 0.017 0.000 2.465 17 V HA 0.301 4.423 4.120 0.004 0.000 0.279 17 V C 0.872 176.973 176.094 0.011 0.000 1.045 17 V CA -0.053 62.262 62.300 0.024 0.000 0.938 17 V CB 1.218 33.065 31.823 0.040 0.000 0.986 17 V HN 0.973 nan 8.190 nan 0.000 0.467 18 N N 2.834 121.540 118.700 0.011 0.000 2.741 18 N HA -0.149 4.593 4.740 0.004 0.000 0.250 18 N C 0.292 175.802 175.510 0.000 0.000 1.115 18 N CA 1.090 54.144 53.050 0.007 0.000 0.724 18 N CB -0.884 37.608 38.487 0.008 0.000 1.090 18 N HN 1.003 nan 8.380 nan 0.000 0.558 19 G N -0.696 108.099 108.800 -0.008 0.000 2.641 19 G HA2 0.601 4.563 3.960 0.004 0.000 0.239 19 G HA3 0.601 4.563 3.960 0.004 0.000 0.239 19 G C -0.430 174.465 174.900 -0.008 0.000 1.402 19 G CA 0.111 45.201 45.100 -0.016 0.000 1.046 19 G HN 0.441 nan 8.290 nan 0.000 0.565 20 E N -0.572 119.623 120.200 -0.008 0.000 2.429 20 E HA 0.318 4.671 4.350 0.004 0.000 0.276 20 E C -1.120 175.488 176.600 0.013 0.000 0.953 20 E CA -0.793 55.612 56.400 0.008 0.000 0.787 20 E CB 1.703 31.416 29.700 0.022 0.000 1.307 20 E HN 0.479 nan 8.360 nan 0.000 0.458 21 E N 0.514 120.734 120.200 0.033 0.000 2.392 21 E HA 0.369 4.721 4.350 0.004 0.000 0.264 21 E C -0.703 175.962 176.600 0.109 0.000 1.024 21 E CA -0.197 56.245 56.400 0.069 0.000 0.903 21 E CB 0.771 30.533 29.700 0.104 0.000 0.963 21 E HN 0.555 nan 8.360 nan 0.000 0.432 22 A N 3.521 126.444 122.820 0.172 0.000 2.302 22 A HA 0.326 4.648 4.320 0.004 0.000 0.285 22 A C -0.445 177.181 177.584 0.070 0.000 1.105 22 A CA -0.706 51.434 52.037 0.172 0.000 0.816 22 A CB 1.041 20.205 19.000 0.272 0.000 1.067 22 A HN 0.497 nan 8.150 nan 0.000 0.489 23 V N 3.177 123.028 119.914 -0.106 0.000 2.529 23 V HA 0.115 4.237 4.120 0.004 0.000 0.292 23 V C -2.012 173.838 176.094 -0.407 0.000 1.028 23 V CA -0.704 61.443 62.300 -0.254 0.000 1.074 23 V CB 0.525 32.191 31.823 -0.262 0.000 0.958 23 V HN 0.740 nan 8.190 nan 0.000 0.481 24 P HA 0.110 nan 4.420 nan 0.000 0.261 24 P C 0.963 178.004 177.300 -0.431 0.000 1.183 24 P CA 1.536 64.082 63.100 -0.924 0.000 0.761 24 P CB 0.349 31.390 31.700 -1.098 0.000 0.785 25 G N 2.953 111.596 108.800 -0.263 0.000 2.189 25 G HA2 -0.329 3.634 3.960 0.004 0.000 0.267 25 G HA3 -0.329 3.634 3.960 0.004 0.000 0.267 25 G C 1.118 175.809 174.900 -0.348 0.000 0.975 25 G CA 0.631 45.596 45.100 -0.226 0.000 0.644 25 G HN 0.600 nan 8.290 nan 0.000 0.537 26 S N -1.795 113.618 115.700 -0.479 0.000 2.561 26 S HA 0.158 4.631 4.470 0.004 0.000 0.225 26 S C 0.668 174.563 174.600 -1.176 0.000 0.977 26 S CA 0.730 58.468 58.200 -0.770 0.000 0.926 26 S CB -0.265 62.418 63.200 -0.861 0.000 0.769 26 S HN 0.664 nan 8.310 nan 0.000 0.533 27 W N 2.062 122.991 121.300 -0.618 0.000 1.890 27 W HA 0.414 5.077 4.660 0.004 0.000 0.293 27 W C -2.091 173.814 176.519 -1.023 0.000 0.895 27 W CA -2.114 54.587 57.345 -1.074 0.000 1.968 27 W CB 1.062 30.038 29.460 -0.808 0.000 2.198 27 W HN 0.062 nan 8.180 nan 0.000 0.401 28 P HA -0.218 nan 4.420 nan 0.000 0.222 28 P C 0.845 178.004 177.300 -0.235 0.000 1.142 28 P CA 1.752 64.614 63.100 -0.396 0.000 0.788 28 P CB 0.044 31.562 31.700 -0.302 0.000 0.767 29 W N -0.261 121.040 121.300 0.002 0.000 3.003 29 W HA 0.324 4.987 4.660 0.004 0.000 0.257 29 W C 0.780 177.331 176.519 0.052 0.000 1.308 29 W CA -0.479 56.870 57.345 0.006 0.000 1.529 29 W CB -1.535 27.942 29.460 0.029 0.000 1.115 29 W HN -0.143 nan 8.180 nan 0.000 0.659 30 Q N 3.004 122.793 119.800 -0.017 0.000 2.271 30 Q HA 0.294 4.636 4.340 0.004 0.000 0.273 30 Q C -0.207 175.910 176.000 0.194 0.000 1.051 30 Q CA -0.047 55.807 55.803 0.086 0.000 0.901 30 Q CB 0.855 29.535 28.738 -0.097 0.000 1.174 30 Q HN 0.255 nan 8.270 nan 0.000 0.385 31 V N 0.892 120.954 119.914 0.246 0.000 3.046 31 V HA 0.829 4.952 4.120 0.004 0.000 0.316 31 V C -0.569 175.703 176.094 0.298 0.000 1.104 31 V CA -0.821 61.625 62.300 0.245 0.000 1.006 31 V CB 2.016 33.933 31.823 0.156 0.000 1.058 31 V HN 0.698 nan 8.190 nan 0.000 0.440 32 S N 2.172 117.963 115.700 0.150 0.000 2.449 32 S HA 0.706 5.178 4.470 0.004 0.000 0.310 32 S C -0.717 173.819 174.600 -0.108 0.000 1.096 32 S CA -0.718 57.510 58.200 0.048 0.000 1.095 32 S CB 0.529 63.571 63.200 -0.263 0.000 1.007 32 S HN 0.752 nan 8.310 nan 0.000 0.474 33 L N 4.958 125.982 121.223 -0.331 0.000 2.264 33 L HA 0.519 4.861 4.340 0.004 0.000 0.289 33 L C 0.138 176.658 176.870 -0.583 0.000 1.044 33 L CA -0.418 54.125 54.840 -0.495 0.000 0.807 33 L CB 1.182 42.761 42.059 -0.798 0.000 1.192 33 L HN 0.665 nan 8.230 nan 0.000 0.425 34 Q N 1.332 121.082 119.800 -0.082 0.000 2.433 34 Q HA 0.331 4.673 4.340 0.004 0.000 0.279 34 Q C -1.160 175.070 176.000 0.383 0.000 1.105 34 Q CA -1.062 54.849 55.803 0.179 0.000 0.815 34 Q CB 2.737 31.510 28.738 0.058 0.000 1.403 34 Q HN 0.634 nan 8.270 nan 0.000 0.435 35 D N -0.198 120.424 120.400 0.369 0.000 2.433 35 D HA 0.012 4.655 4.640 0.004 0.000 0.255 35 D C 0.632 177.009 176.300 0.128 0.000 1.226 35 D CA -0.470 53.647 54.000 0.195 0.000 1.015 35 D CB 0.572 41.433 40.800 0.101 0.000 1.091 35 D HN 0.584 nan 8.370 nan 0.000 0.527 36 K N -1.496 118.945 120.400 0.069 0.000 2.281 36 K HA -0.179 4.143 4.320 0.004 0.000 0.203 36 K C 1.394 178.024 176.600 0.050 0.000 1.046 36 K CA 1.696 58.011 56.287 0.047 0.000 0.938 36 K CB -0.808 31.705 32.500 0.021 0.000 0.737 36 K HN 0.552 nan 8.250 nan 0.000 0.458 37 T N -3.515 111.080 114.554 0.068 0.000 3.081 37 T HA 0.262 4.614 4.350 0.004 0.000 0.250 37 T C 1.357 176.111 174.700 0.089 0.000 1.100 37 T CA 0.295 62.436 62.100 0.068 0.000 1.038 37 T CB 0.305 69.212 68.868 0.065 0.000 0.962 37 T HN 0.487 nan 8.240 nan 0.000 0.516 38 G N 0.881 109.746 108.800 0.108 0.000 2.144 38 G HA2 -0.183 3.780 3.960 0.004 0.000 0.218 38 G HA3 -0.183 3.780 3.960 0.004 0.000 0.218 38 G C -0.235 174.733 174.900 0.113 0.000 0.988 38 G CA -0.216 44.931 45.100 0.078 0.000 0.659 38 G HN 0.611 nan 8.290 nan 0.000 0.522 39 F N 2.790 122.773 119.950 0.055 0.000 2.444 39 F HA 0.592 5.120 4.527 0.003 0.000 0.360 39 F C 0.883 176.779 175.800 0.159 0.000 1.106 39 F CA -0.981 57.071 58.000 0.087 0.000 1.170 39 F CB 0.364 39.410 39.000 0.076 0.000 1.113 39 F HN 0.299 nan 8.300 nan 0.000 0.521 40 H N 7.003 125.745 119.070 -0.548 0.000 2.899 40 H HA 0.163 4.721 4.556 0.004 0.000 0.303 40 H C 0.104 175.239 175.328 -0.322 0.000 1.042 40 H CA 0.241 56.040 56.048 -0.415 0.000 1.479 40 H CB 0.305 29.782 29.762 -0.475 0.000 1.493 40 H HN 0.609 nan 8.280 nan 0.000 0.534 41 F N 1.253 120.876 119.950 -0.545 0.000 2.784 41 F HA 0.443 4.972 4.527 0.003 0.000 0.323 41 F C -0.393 175.217 175.800 -0.317 0.000 1.085 41 F CA -0.773 57.077 58.000 -0.250 0.000 1.196 41 F CB -0.099 38.920 39.000 0.032 0.000 1.053 41 F HN 0.433 nan 8.300 nan 0.000 0.578 42 c N 0.264 118.208 118.600 -1.094 0.000 3.292 42 c HA 0.736 5.309 4.570 0.004 0.000 0.338 42 c C 0.521 174.304 174.090 -0.512 0.000 1.323 42 c CA -0.594 55.358 56.329 -0.628 0.000 1.232 42 c CB 1.182 43.395 42.510 -0.494 0.000 1.517 42 c HN 0.697 nan 8.230 nan 0.000 0.470 43 G N -0.155 108.574 108.800 -0.118 0.000 2.601 43 G HA2 0.851 4.814 3.960 0.004 0.000 0.317 43 G HA3 0.851 4.814 3.960 0.004 0.000 0.317 43 G C -0.341 174.567 174.900 0.013 0.000 1.246 43 G CA 0.156 45.302 45.100 0.076 0.000 1.012 43 G HN 1.464 nan 8.290 nan 0.000 0.494 44 G N -1.817 107.037 108.800 0.091 0.000 2.559 44 G HA2 0.531 4.493 3.960 0.004 0.000 0.291 44 G HA3 0.531 4.493 3.960 0.004 0.000 0.291 44 G C -1.447 173.547 174.900 0.157 0.000 1.424 44 G CA -0.291 44.864 45.100 0.092 0.000 0.786 44 G HN 0.880 nan 8.290 nan 0.000 0.485 45 S N -0.416 115.386 115.700 0.169 0.000 2.594 45 S HA 0.518 4.991 4.470 0.004 0.000 0.296 45 S C -0.341 174.393 174.600 0.223 0.000 1.124 45 S CA -0.491 57.847 58.200 0.230 0.000 1.011 45 S CB 1.431 64.732 63.200 0.169 0.000 1.016 45 S HN 0.559 nan 8.310 nan 0.000 0.485 46 L N 3.896 125.285 121.223 0.278 0.000 2.410 46 L HA 0.343 4.685 4.340 0.004 0.000 0.273 46 L C 1.247 178.274 176.870 0.263 0.000 1.152 46 L CA -0.014 54.998 54.840 0.287 0.000 0.855 46 L CB 0.399 42.644 42.059 0.310 0.000 1.129 46 L HN 0.779 nan 8.230 nan 0.000 0.463 47 I N -0.452 120.272 120.570 0.256 0.000 4.070 47 I HA 0.309 4.481 4.170 0.004 0.000 0.328 47 I C 0.081 176.339 176.117 0.234 0.000 1.298 47 I CA -0.184 61.225 61.300 0.181 0.000 1.173 47 I CB 0.190 38.252 38.000 0.103 0.000 1.051 47 I HN 0.748 nan 8.210 nan 0.000 0.409 48 N N -0.204 118.705 118.700 0.348 0.000 3.373 48 N HA 0.082 4.825 4.740 0.004 0.000 0.275 48 N C -0.347 175.328 175.510 0.275 0.000 1.489 48 N CA -0.626 52.612 53.050 0.314 0.000 0.872 48 N CB 0.516 39.100 38.487 0.162 0.000 1.555 48 N HN -0.109 nan 8.380 nan 0.000 0.500 49 E N -0.781 119.307 120.200 -0.186 0.000 2.409 49 E HA 0.096 4.448 4.350 0.004 0.000 0.198 49 E C 0.153 176.741 176.600 -0.020 0.000 1.024 49 E CA 0.847 57.061 56.400 -0.310 0.000 0.861 49 E CB -0.220 29.119 29.700 -0.602 0.000 0.788 49 E HN 0.454 nan 8.360 nan 0.000 0.521 50 N N -1.172 117.572 118.700 0.073 0.000 2.159 50 N HA 0.071 4.813 4.740 0.004 0.000 0.217 50 N C -0.826 174.582 175.510 -0.169 0.000 1.223 50 N CA 0.080 53.108 53.050 -0.037 0.000 0.896 50 N CB 0.659 39.107 38.487 -0.066 0.000 1.064 50 N HN 0.063 nan 8.380 nan 0.000 0.518 51 W N 0.780 122.113 121.300 0.055 0.000 2.915 51 W HA 0.558 5.220 4.660 0.004 0.000 0.337 51 W C -0.584 175.993 176.519 0.098 0.000 1.102 51 W CA -0.549 56.832 57.345 0.060 0.000 1.224 51 W CB 1.311 30.774 29.460 0.006 0.000 1.416 51 W HN -0.428 nan 8.180 nan 0.000 0.503 52 V N 3.303 123.419 119.914 0.337 0.000 2.656 52 V HA 0.548 4.671 4.120 0.004 0.000 0.307 52 V C -0.894 175.352 176.094 0.254 0.000 1.051 52 V CA -1.192 61.259 62.300 0.252 0.000 0.893 52 V CB 1.814 33.744 31.823 0.178 0.000 0.999 52 V HN 0.339 nan 8.190 nan 0.000 0.426 53 V N 4.572 124.608 119.914 0.204 0.000 2.435 53 V HA 0.844 4.966 4.120 0.004 0.000 0.290 53 V C -0.036 176.140 176.094 0.137 0.000 1.030 53 V CA 0.564 62.976 62.300 0.187 0.000 0.881 53 V CB 1.819 33.734 31.823 0.154 0.000 0.983 53 V HN 1.106 nan 8.190 nan 0.000 0.445 54 T N 4.461 119.087 114.554 0.120 0.000 2.618 54 T HA 0.773 5.125 4.350 0.004 0.000 0.293 54 T C -0.579 174.124 174.700 0.005 0.000 1.093 54 T CA 0.105 62.234 62.100 0.048 0.000 1.061 54 T CB 1.576 70.453 68.868 0.015 0.000 1.498 54 T HN 1.256 nan 8.240 nan 0.000 0.494 55 A N 0.327 123.091 122.820 -0.093 0.000 2.304 55 A HA 0.746 5.068 4.320 0.004 0.000 0.301 55 A C 1.417 178.838 177.584 -0.271 0.000 1.132 55 A CA 0.228 52.156 52.037 -0.183 0.000 0.819 55 A CB 0.368 19.168 19.000 -0.333 0.000 1.094 55 A HN 1.167 nan 8.150 nan 0.000 0.492 56 A N 0.827 123.444 122.820 -0.338 0.000 1.930 56 A HA -0.112 4.210 4.320 0.004 0.000 0.217 56 A C 1.751 179.017 177.584 -0.530 0.000 1.175 56 A CA 1.643 53.375 52.037 -0.508 0.000 0.627 56 A CB -0.973 17.471 19.000 -0.927 0.000 0.815 56 A HN 1.072 nan 8.150 nan 0.000 0.443 57 H N -1.799 117.012 119.070 -0.431 0.000 2.545 57 H HA -0.055 4.503 4.556 0.004 0.000 0.282 57 H C 1.681 176.997 175.328 -0.021 0.000 1.020 57 H CA 1.249 57.197 56.048 -0.166 0.000 1.243 57 H CB -0.781 28.983 29.762 0.004 0.000 1.377 57 H HN 0.405 nan 8.280 nan 0.000 0.581 58 c N 1.090 119.478 118.600 -0.352 0.000 2.437 58 c HA 0.109 4.681 4.570 0.004 0.000 0.283 58 c C 2.045 176.198 174.090 0.103 0.000 1.424 58 c CA 0.930 57.225 56.329 -0.055 0.000 1.782 58 c CB -1.224 41.249 42.510 -0.061 0.000 1.833 58 c HN 0.919 nan 8.230 nan 0.000 0.532 59 G N 0.988 109.795 108.800 0.012 0.000 2.305 59 G HA2 -0.225 3.737 3.960 0.004 0.000 0.287 59 G HA3 -0.225 3.737 3.960 0.004 0.000 0.287 59 G C 0.088 175.004 174.900 0.026 0.000 1.036 59 G CA 0.363 45.468 45.100 0.009 0.000 0.887 59 G HN 0.438 nan 8.290 nan 0.000 0.505 60 V N 0.726 120.710 119.914 0.116 0.000 2.763 60 V HA 0.511 4.633 4.120 0.004 0.000 0.306 60 V C 1.216 177.350 176.094 0.066 0.000 1.059 60 V CA 0.886 63.288 62.300 0.170 0.000 1.138 60 V CB 1.040 32.986 31.823 0.205 0.000 0.940 60 V HN 0.989 nan 8.190 nan 0.000 0.489 61 T N -0.499 114.083 114.554 0.047 0.000 2.888 61 T HA 0.328 4.680 4.350 0.004 0.000 0.288 61 T C 0.942 175.653 174.700 0.018 0.000 1.063 61 T CA 0.085 62.190 62.100 0.008 0.000 1.010 61 T CB 1.589 70.442 68.868 -0.025 0.000 1.214 61 T HN 0.754 nan 8.240 nan 0.000 0.533 62 T N -1.274 113.277 114.554 -0.006 0.000 3.098 62 T HA 0.027 4.379 4.350 0.004 0.000 0.266 62 T C 1.644 176.345 174.700 0.002 0.000 1.145 62 T CA 0.828 62.924 62.100 -0.006 0.000 1.092 62 T CB -0.633 68.220 68.868 -0.026 0.000 0.908 62 T HN 0.462 nan 8.240 nan 0.000 0.526 63 S N 1.049 116.751 115.700 0.002 0.000 2.501 63 S HA 0.101 4.574 4.470 0.004 0.000 0.220 63 S C 0.575 175.192 174.600 0.029 0.000 0.997 63 S CA -0.137 58.066 58.200 0.004 0.000 0.919 63 S CB -0.033 63.158 63.200 -0.014 0.000 0.778 63 S HN 0.595 nan 8.310 nan 0.000 0.523 64 D N 1.507 121.942 120.400 0.059 0.000 2.387 64 D HA 0.414 5.057 4.640 0.004 0.000 0.251 64 D C 0.118 176.482 176.300 0.106 0.000 1.141 64 D CA -0.119 53.960 54.000 0.131 0.000 0.987 64 D CB 1.474 42.432 40.800 0.264 0.000 1.116 64 D HN 0.150 nan 8.370 nan 0.000 0.491 65 V N -2.384 117.599 119.914 0.115 0.000 2.914 65 V HA 0.600 4.723 4.120 0.004 0.000 0.314 65 V C -0.428 175.691 176.094 0.042 0.000 1.084 65 V CA -0.901 61.437 62.300 0.063 0.000 0.963 65 V CB 1.812 33.662 31.823 0.046 0.000 1.025 65 V HN 0.202 nan 8.190 nan 0.000 0.432 66 V N 3.531 123.464 119.914 0.031 0.000 2.407 66 V HA 0.477 4.599 4.120 0.004 0.000 0.278 66 V C -0.081 176.027 176.094 0.025 0.000 1.037 66 V CA -0.330 61.985 62.300 0.025 0.000 0.900 66 V CB 1.560 33.412 31.823 0.047 0.000 0.983 66 V HN 0.771 nan 8.190 nan 0.000 0.459 67 V N 5.188 125.108 119.914 0.010 0.000 2.334 67 V HA 0.735 4.858 4.120 0.004 0.000 0.281 67 V C 0.411 176.531 176.094 0.042 0.000 1.016 67 V CA -0.380 61.922 62.300 0.004 0.000 0.832 67 V CB 1.303 33.092 31.823 -0.057 0.000 0.999 67 V HN 0.964 nan 8.190 nan 0.000 0.439 68 A N 3.370 126.229 122.820 0.065 0.000 2.311 68 A HA 0.810 5.132 4.320 0.004 0.000 0.334 68 A C 1.137 178.770 177.584 0.082 0.000 1.139 68 A CA 0.072 52.165 52.037 0.093 0.000 0.830 68 A CB 1.130 20.195 19.000 0.108 0.000 1.234 68 A HN 1.977 nan 8.150 nan 0.000 0.483 69 G N -0.185 108.667 108.800 0.087 0.000 2.148 69 G HA2 -0.216 3.747 3.960 0.004 0.000 0.254 69 G HA3 -0.216 3.747 3.960 0.004 0.000 0.254 69 G C 0.112 175.082 174.900 0.116 0.000 0.981 69 G CA 0.709 45.853 45.100 0.074 0.000 0.670 69 G HN 1.066 nan 8.290 nan 0.000 0.528 70 E N -1.212 119.092 120.200 0.173 0.000 2.277 70 E HA 0.700 5.053 4.350 0.004 0.000 0.274 70 E C 0.631 177.502 176.600 0.452 0.000 1.022 70 E CA -0.857 55.671 56.400 0.214 0.000 0.853 70 E CB 0.527 30.252 29.700 0.041 0.000 1.086 70 E HN 0.273 nan 8.360 nan 0.000 0.397 71 F N 2.125 122.221 119.950 0.243 0.000 2.212 71 F HA 0.268 4.798 4.527 0.005 0.000 0.262 71 F C -0.210 175.788 175.800 0.330 0.000 0.906 71 F CA -0.156 58.008 58.000 0.273 0.000 1.127 71 F CB 0.628 39.687 39.000 0.099 0.000 1.178 71 F HN 0.407 nan 8.300 nan 0.000 0.779 72 D N 1.560 121.924 120.400 -0.059 0.000 2.454 72 D HA 0.186 4.828 4.640 0.004 0.000 0.225 72 D C 0.352 176.578 176.300 -0.125 0.000 1.081 72 D CA 0.009 53.891 54.000 -0.197 0.000 0.864 72 D CB 1.383 42.152 40.800 -0.052 0.000 1.040 72 D HN 0.436 nan 8.370 nan 0.000 0.517 73 Q N 1.749 121.413 119.800 -0.227 0.000 2.500 73 Q HA 0.012 4.355 4.340 0.004 0.000 0.213 73 Q C 1.489 177.380 176.000 -0.181 0.000 0.974 73 Q CA 0.593 56.214 55.803 -0.303 0.000 0.918 73 Q CB 0.434 28.848 28.738 -0.539 0.000 0.980 73 Q HN 0.486 nan 8.270 nan 0.000 0.505 74 G N 0.275 108.999 108.800 -0.126 0.000 3.042 74 G HA2 -0.016 3.947 3.960 0.004 0.000 0.212 74 G HA3 -0.016 3.947 3.960 0.004 0.000 0.212 74 G C 0.181 175.053 174.900 -0.046 0.000 1.166 74 G CA -0.195 44.858 45.100 -0.078 0.000 0.767 74 G HN 0.112 nan 8.290 nan 0.000 0.546 75 S N 0.611 116.287 115.700 -0.040 0.000 2.420 75 S HA 0.367 4.839 4.470 0.004 0.000 0.313 75 S C 1.641 176.233 174.600 -0.013 0.000 1.079 75 S CA 0.107 58.301 58.200 -0.009 0.000 1.104 75 S CB 1.013 64.227 63.200 0.024 0.000 0.969 75 S HN 0.293 nan 8.310 nan 0.000 0.471 76 S N 3.443 119.137 115.700 -0.009 0.000 2.489 76 S HA -0.067 4.405 4.470 0.004 0.000 0.228 76 S C 1.690 176.290 174.600 -0.000 0.000 0.995 76 S CA 0.799 58.994 58.200 -0.009 0.000 0.934 76 S CB -0.334 62.862 63.200 -0.007 0.000 0.771 76 S HN 0.808 nan 8.310 nan 0.000 0.522 77 S N 0.652 116.356 115.700 0.007 0.000 2.470 77 S HA 0.141 4.613 4.470 0.004 0.000 0.222 77 S C 0.575 175.186 174.600 0.018 0.000 1.024 77 S CA -0.321 57.886 58.200 0.012 0.000 0.931 77 S CB -0.604 62.604 63.200 0.013 0.000 0.791 77 S HN 0.621 nan 8.310 nan 0.000 0.513 78 E N 2.248 122.464 120.200 0.025 0.000 2.608 78 E HA -0.028 4.325 4.350 0.004 0.000 0.259 78 E C -0.749 175.868 176.600 0.029 0.000 0.951 78 E CA 0.279 56.703 56.400 0.039 0.000 0.945 78 E CB 0.375 30.111 29.700 0.059 0.000 0.916 78 E HN 0.355 nan 8.360 nan 0.000 0.477 79 K N 5.554 125.972 120.400 0.031 0.000 2.349 79 K HA 0.257 4.580 4.320 0.004 0.000 0.288 79 K C 0.147 176.766 176.600 0.032 0.000 1.058 79 K CA 0.004 56.307 56.287 0.026 0.000 0.953 79 K CB 0.312 32.826 32.500 0.023 0.000 0.997 79 K HN 0.417 nan 8.250 nan 0.000 0.477 80 I N -1.184 119.402 120.570 0.027 0.000 3.264 80 I HA 0.352 4.525 4.170 0.004 0.000 0.315 80 I C -1.277 174.858 176.117 0.031 0.000 1.154 80 I CA -1.329 59.990 61.300 0.030 0.000 0.962 80 I CB 2.144 40.153 38.000 0.016 0.000 1.265 80 I HN 0.377 nan 8.210 nan 0.000 0.463 81 Q N 1.887 121.709 119.800 0.038 0.000 2.339 81 Q HA 0.424 4.766 4.340 0.004 0.000 0.268 81 Q C -1.420 174.601 176.000 0.035 0.000 1.027 81 Q CA -0.696 55.132 55.803 0.042 0.000 0.759 81 Q CB 2.376 31.152 28.738 0.063 0.000 1.244 81 Q HN 0.414 nan 8.270 nan 0.000 0.464 82 K N 3.578 123.993 120.400 0.025 0.000 2.263 82 K HA 0.344 4.667 4.320 0.004 0.000 0.282 82 K C -0.730 175.884 176.600 0.024 0.000 1.089 82 K CA -0.145 56.153 56.287 0.019 0.000 0.907 82 K CB 0.603 33.110 32.500 0.013 0.000 1.148 82 K HN 0.385 nan 8.250 nan 0.000 0.470 83 L N 3.658 124.899 121.223 0.029 0.000 2.295 83 L HA 0.359 4.701 4.340 0.004 0.000 0.285 83 L C 0.208 177.089 176.870 0.019 0.000 1.035 83 L CA -0.821 54.035 54.840 0.026 0.000 0.806 83 L CB 1.154 43.236 42.059 0.038 0.000 1.214 83 L HN 0.350 nan 8.230 nan 0.000 0.426 84 K N 3.178 123.583 120.400 0.008 0.000 2.202 84 K HA 0.484 4.806 4.320 0.004 0.000 0.264 84 K C -0.619 175.976 176.600 -0.008 0.000 1.010 84 K CA -0.349 55.941 56.287 0.004 0.000 0.940 84 K CB 1.241 33.739 32.500 -0.002 0.000 0.983 84 K HN 0.436 nan 8.250 nan 0.000 0.475 85 I N 2.135 122.702 120.570 -0.005 0.000 2.321 85 I HA 0.089 4.261 4.170 0.004 0.000 0.291 85 I C 0.886 176.981 176.117 -0.036 0.000 0.998 85 I CA -0.136 61.152 61.300 -0.019 0.000 1.227 85 I CB 1.717 39.722 38.000 0.008 0.000 1.368 85 I HN 0.783 nan 8.210 nan 0.000 0.466 86 A N 6.129 128.910 122.820 -0.065 0.000 1.903 86 A HA 0.089 4.411 4.320 0.004 0.000 0.213 86 A C 0.929 178.471 177.584 -0.069 0.000 1.185 86 A CA 1.081 53.080 52.037 -0.065 0.000 0.628 86 A CB 0.205 19.157 19.000 -0.081 0.000 0.830 86 A HN 0.699 nan 8.150 nan 0.000 0.446 87 K N -1.154 119.199 120.400 -0.080 0.000 2.546 87 K HA 0.538 4.860 4.320 0.004 0.000 0.264 87 K C -2.081 174.444 176.600 -0.125 0.000 0.937 87 K CA -0.552 55.649 56.287 -0.143 0.000 0.833 87 K CB 2.275 34.658 32.500 -0.196 0.000 1.378 87 K HN -0.038 nan 8.250 nan 0.000 0.432 88 V N 4.014 123.800 119.914 -0.214 0.000 2.417 88 V HA 0.486 4.608 4.120 0.004 0.000 0.291 88 V C -1.061 174.923 176.094 -0.183 0.000 1.024 88 V CA -0.579 61.686 62.300 -0.059 0.000 0.861 88 V CB 0.981 32.800 31.823 -0.007 0.000 0.985 88 V HN 0.569 nan 8.190 nan 0.000 0.436 89 F N 3.853 123.934 119.950 0.219 0.000 2.307 89 F HA 0.446 4.975 4.527 0.004 0.000 0.369 89 F C 0.424 176.461 175.800 0.396 0.000 1.076 89 F CA -0.613 57.570 58.000 0.305 0.000 1.149 89 F CB 1.067 40.270 39.000 0.338 0.000 1.410 89 F HN 0.332 nan 8.300 nan 0.000 0.481 90 K N 2.621 123.239 120.400 0.363 0.000 2.276 90 K HA 0.120 4.442 4.320 0.004 0.000 0.283 90 K C 0.292 177.030 176.600 0.229 0.000 1.044 90 K CA -0.564 55.859 56.287 0.228 0.000 0.944 90 K CB 0.556 33.117 32.500 0.101 0.000 1.012 90 K HN 0.427 nan 8.250 nan 0.000 0.472 91 N N 2.467 121.107 118.700 -0.100 0.000 2.440 91 N HA -0.092 4.651 4.740 0.004 0.000 0.265 91 N C 0.722 176.165 175.510 -0.112 0.000 1.239 91 N CA 0.421 53.178 53.050 -0.489 0.000 0.909 91 N CB 0.907 38.724 38.487 -1.118 0.000 1.066 91 N HN 0.726 nan 8.380 nan 0.000 0.474 92 S N 3.524 119.236 115.700 0.020 0.000 2.469 92 S HA -0.089 4.384 4.470 0.004 0.000 0.238 92 S C 1.092 175.702 174.600 0.017 0.000 0.998 92 S CA 0.918 59.156 58.200 0.064 0.000 0.957 92 S CB -0.012 63.253 63.200 0.109 0.000 0.764 92 S HN 0.632 nan 8.310 nan 0.000 0.514 93 K N 0.120 120.488 120.400 -0.052 0.000 2.404 93 K HA 0.142 4.464 4.320 0.004 0.000 0.194 93 K C -0.140 176.441 176.600 -0.032 0.000 1.023 93 K CA -0.356 55.901 56.287 -0.050 0.000 1.094 93 K CB -0.040 32.414 32.500 -0.077 0.000 0.841 93 K HN 0.524 nan 8.250 nan 0.000 0.523 94 Y N 2.770 122.998 120.300 -0.121 0.000 2.721 94 Y HA -0.066 4.487 4.550 0.004 0.000 0.329 94 Y C -0.018 175.849 175.900 -0.054 0.000 1.211 94 Y CA -0.501 57.546 58.100 -0.088 0.000 1.512 94 Y CB 0.058 38.475 38.460 -0.071 0.000 1.249 94 Y HN -0.041 nan 8.280 nan 0.000 0.549 95 N N 4.035 122.335 118.700 -0.666 0.000 2.462 95 N HA 0.023 4.765 4.740 0.004 0.000 0.242 95 N C 0.436 175.390 175.510 -0.926 0.000 1.010 95 N CA 0.414 53.110 53.050 -0.591 0.000 0.939 95 N CB 1.024 39.323 38.487 -0.313 0.000 1.127 95 N HN 0.789 nan 8.380 nan 0.000 0.509 96 S N 3.138 118.384 115.700 -0.757 0.000 2.547 96 S HA -0.014 4.459 4.470 0.004 0.000 0.235 96 S C 1.602 176.025 174.600 -0.295 0.000 0.980 96 S CA 0.381 58.277 58.200 -0.508 0.000 0.941 96 S CB -0.055 63.037 63.200 -0.181 0.000 0.763 96 S HN 0.584 nan 8.310 nan 0.000 0.532 97 L N 1.075 122.126 121.223 -0.287 0.000 2.349 97 L HA 0.111 4.453 4.340 0.004 0.000 0.200 97 L C 2.883 179.604 176.870 -0.247 0.000 1.064 97 L CA 1.218 55.929 54.840 -0.215 0.000 0.821 97 L CB -0.878 41.084 42.059 -0.163 0.000 1.027 97 L HN 0.492 nan 8.230 nan 0.000 0.476 98 T N -3.121 111.280 114.554 -0.255 0.000 3.065 98 T HA 0.182 4.534 4.350 0.004 0.000 0.252 98 T C 1.190 175.718 174.700 -0.286 0.000 1.099 98 T CA 0.079 62.031 62.100 -0.247 0.000 1.063 98 T CB 0.113 68.884 68.868 -0.161 0.000 0.948 98 T HN 0.257 nan 8.240 nan 0.000 0.506 99 I N -0.295 120.099 120.570 -0.293 0.000 5.582 99 I HA -0.234 3.938 4.170 0.004 0.000 0.139 99 I C 0.144 176.288 176.117 0.045 0.000 1.814 99 I CA 0.101 61.315 61.300 -0.144 0.000 2.037 99 I CB -2.565 35.279 38.000 -0.259 0.000 3.362 99 I HN 0.311 nan 8.210 nan 0.000 0.169 100 N N 2.573 121.247 118.700 -0.043 0.000 2.503 100 N HA 0.239 4.982 4.740 0.004 0.000 0.267 100 N C 0.592 176.153 175.510 0.085 0.000 1.214 100 N CA 0.498 53.574 53.050 0.044 0.000 0.959 100 N CB 0.383 38.868 38.487 -0.003 0.000 1.142 100 N HN 0.246 nan 8.380 nan 0.000 0.455 101 N N 0.613 119.370 118.700 0.096 0.000 2.758 101 N HA -0.214 4.528 4.740 0.004 0.000 0.248 101 N C -1.312 174.292 175.510 0.155 0.000 1.076 101 N CA 0.449 53.534 53.050 0.059 0.000 0.696 101 N CB -1.240 37.237 38.487 -0.017 0.000 0.979 101 N HN 0.630 nan 8.380 nan 0.000 0.550 102 D N 1.243 121.768 120.400 0.208 0.000 2.600 102 D HA 0.391 5.034 4.640 0.004 0.000 0.226 102 D C 0.038 176.330 176.300 -0.013 0.000 1.119 102 D CA 0.112 54.206 54.000 0.156 0.000 1.051 102 D CB -0.263 40.705 40.800 0.281 0.000 1.106 102 D HN 0.510 nan 8.370 nan 0.000 0.491 103 I N 0.676 121.176 120.570 -0.118 0.000 2.752 103 I HA 0.382 4.555 4.170 0.004 0.000 0.295 103 I C -1.261 174.800 176.117 -0.095 0.000 1.219 103 I CA -0.286 60.964 61.300 -0.084 0.000 1.030 103 I CB 2.213 40.187 38.000 -0.043 0.000 1.259 103 I HN -0.074 nan 8.210 nan 0.000 0.423 104 T N 6.902 121.514 114.554 0.097 0.000 2.933 104 T HA 0.546 4.898 4.350 0.004 0.000 0.305 104 T C -1.037 173.898 174.700 0.392 0.000 1.092 104 T CA -0.458 61.794 62.100 0.255 0.000 1.008 104 T CB 1.801 70.738 68.868 0.115 0.000 1.102 104 T HN 0.343 nan 8.240 nan 0.000 0.469 105 L N 2.995 124.553 121.223 0.558 0.000 2.325 105 L HA 0.652 4.994 4.340 0.004 0.000 0.278 105 L C -0.882 176.303 176.870 0.526 0.000 1.023 105 L CA -0.951 54.194 54.840 0.509 0.000 0.811 105 L CB 1.347 43.667 42.059 0.434 0.000 1.249 105 L HN 0.379 nan 8.230 nan 0.000 0.431 106 L N 3.622 125.088 121.223 0.405 0.000 2.325 106 L HA 0.484 4.827 4.340 0.004 0.000 0.281 106 L C -0.309 176.570 176.870 0.015 0.000 1.004 106 L CA -0.547 54.430 54.840 0.229 0.000 0.823 106 L CB 1.694 43.839 42.059 0.143 0.000 1.236 106 L HN 0.498 nan 8.230 nan 0.000 0.415 107 K N 4.615 124.880 120.400 -0.225 0.000 2.253 107 K HA 0.515 4.837 4.320 0.004 0.000 0.277 107 K C -0.676 175.698 176.600 -0.378 0.000 1.053 107 K CA -0.580 55.234 56.287 -0.787 0.000 0.892 107 K CB 0.863 32.787 32.500 -0.960 0.000 1.102 107 K HN 0.540 nan 8.250 nan 0.000 0.469 108 L N 3.168 124.188 121.223 -0.338 0.000 2.439 108 L HA 0.069 4.411 4.340 0.004 0.000 0.269 108 L C 1.435 178.217 176.870 -0.147 0.000 1.179 108 L CA -0.330 54.412 54.840 -0.164 0.000 0.828 108 L CB 1.327 43.327 42.059 -0.097 0.000 1.106 108 L HN 0.789 nan 8.230 nan 0.000 0.467 109 S N 0.205 115.855 115.700 -0.084 0.000 2.355 109 S HA -0.061 4.411 4.470 0.004 0.000 0.222 109 S C 0.667 175.236 174.600 -0.053 0.000 1.031 109 S CA 1.016 59.178 58.200 -0.063 0.000 0.993 109 S CB 0.074 63.252 63.200 -0.038 0.000 0.859 109 S HN 0.755 nan 8.310 nan 0.000 0.453 110 T N 1.911 116.441 114.554 -0.039 0.000 2.807 110 T HA 0.670 5.023 4.350 0.004 0.000 0.279 110 T C -0.207 174.477 174.700 -0.025 0.000 0.993 110 T CA -0.586 61.498 62.100 -0.027 0.000 0.970 110 T CB 1.658 70.519 68.868 -0.010 0.000 0.950 110 T HN 0.314 nan 8.240 nan 0.000 0.441 111 A N 2.422 125.224 122.820 -0.030 0.000 2.466 111 A HA 0.618 4.941 4.320 0.004 0.000 0.238 111 A C 0.727 178.316 177.584 0.007 0.000 1.074 111 A CA -0.407 51.611 52.037 -0.031 0.000 0.774 111 A CB -0.158 18.807 19.000 -0.058 0.000 1.015 111 A HN 1.064 nan 8.150 nan 0.000 0.498 112 A N 1.564 124.410 122.820 0.044 0.000 2.354 112 A HA 0.536 4.858 4.320 0.004 0.000 0.269 112 A C 0.521 178.193 177.584 0.147 0.000 1.109 112 A CA -0.233 51.889 52.037 0.141 0.000 0.800 112 A CB 0.065 19.241 19.000 0.293 0.000 1.045 112 A HN 0.931 nan 8.150 nan 0.000 0.489 113 S N 2.601 118.403 115.700 0.170 0.000 2.411 113 S HA 0.363 4.836 4.470 0.004 0.000 0.304 113 S C -0.352 174.439 174.600 0.317 0.000 1.098 113 S CA -0.241 58.057 58.200 0.164 0.000 1.068 113 S CB -0.559 62.703 63.200 0.104 0.000 1.032 113 S HN 0.423 nan 8.310 nan 0.000 0.511 114 F N 3.259 123.239 119.950 0.050 0.000 2.563 114 F HA 0.330 4.859 4.527 0.004 0.000 0.363 114 F C 1.448 177.274 175.800 0.044 0.000 1.123 114 F CA -0.482 57.552 58.000 0.057 0.000 1.307 114 F CB 0.264 39.305 39.000 0.068 0.000 1.115 114 F HN 0.643 nan 8.300 nan 0.000 0.592 115 S N 1.500 117.286 115.700 0.143 0.000 2.815 115 S HA 0.205 4.677 4.470 0.004 0.000 0.296 115 S C 0.505 175.109 174.600 0.005 0.000 1.224 115 S CA -0.688 57.556 58.200 0.073 0.000 0.938 115 S CB 1.366 64.600 63.200 0.058 0.000 1.285 115 S HN 0.536 nan 8.310 nan 0.000 0.549 116 Q N 0.448 120.243 119.800 -0.008 0.000 2.170 116 Q HA -0.076 4.266 4.340 0.004 0.000 0.203 116 Q C 1.429 177.380 176.000 -0.081 0.000 0.976 116 Q CA 2.042 57.821 55.803 -0.041 0.000 0.858 116 Q CB -0.362 28.352 28.738 -0.040 0.000 0.907 116 Q HN 0.900 nan 8.270 nan 0.000 0.433 117 T N -3.853 110.658 114.554 -0.072 0.000 3.044 117 T HA 0.323 4.676 4.350 0.004 0.000 0.260 117 T C -0.070 174.567 174.700 -0.103 0.000 1.019 117 T CA -0.384 61.659 62.100 -0.096 0.000 0.921 117 T CB 0.855 69.689 68.868 -0.058 0.000 1.053 117 T HN -0.057 nan 8.240 nan 0.000 0.533 118 V N 2.530 122.372 119.914 -0.119 0.000 2.488 118 V HA 0.730 4.852 4.120 0.004 0.000 0.293 118 V C -0.525 175.261 176.094 -0.512 0.000 1.027 118 V CA -0.482 61.706 62.300 -0.186 0.000 0.862 118 V CB 1.324 33.125 31.823 -0.037 0.000 1.008 118 V HN 0.693 nan 8.190 nan 0.000 0.428 119 S N 3.349 118.657 115.700 -0.652 0.000 2.672 119 S HA 0.952 5.425 4.470 0.004 0.000 0.271 119 S C -0.505 173.795 174.600 -0.500 0.000 1.171 119 S CA -0.334 57.218 58.200 -1.080 0.000 0.817 119 S CB 1.930 64.915 63.200 -0.358 0.000 1.150 119 S HN 1.328 nan 8.310 nan 0.000 0.478 120 A N 0.202 122.928 122.820 -0.156 0.000 2.295 120 A HA 0.823 5.146 4.320 0.004 0.000 0.318 120 A C -0.094 177.601 177.584 0.185 0.000 1.134 120 A CA -0.748 51.413 52.037 0.206 0.000 0.827 120 A CB 1.048 20.267 19.000 0.364 0.000 1.136 120 A HN 1.428 nan 8.150 nan 0.000 0.493 121 V N 0.969 120.853 119.914 -0.050 0.000 2.716 121 V HA 0.416 4.539 4.120 0.004 0.000 0.304 121 V C 0.173 176.112 176.094 -0.257 0.000 1.053 121 V CA -0.640 61.302 62.300 -0.597 0.000 0.984 121 V CB 1.078 32.255 31.823 -1.077 0.000 1.021 121 V HN 1.034 nan 8.190 nan 0.000 0.467 122 c N 5.600 124.054 118.600 -0.244 0.000 2.534 122 c HA 0.504 5.076 4.570 0.004 0.000 0.385 122 c C 0.203 174.238 174.090 -0.092 0.000 1.264 122 c CA -0.720 55.551 56.329 -0.098 0.000 2.342 122 c CB 0.047 42.529 42.510 -0.048 0.000 2.564 122 c HN 0.755 nan 8.230 nan 0.000 0.603 123 L N 4.309 125.508 121.223 -0.040 0.000 2.331 123 L HA 0.493 4.835 4.340 0.004 0.000 0.275 123 L C -1.743 175.137 176.870 0.017 0.000 1.022 123 L CA -1.226 53.600 54.840 -0.024 0.000 0.812 123 L CB 1.508 43.554 42.059 -0.022 0.000 1.257 123 L HN 0.513 nan 8.230 nan 0.000 0.435 124 P HA 0.248 nan 4.420 nan 0.000 0.279 124 P C -0.954 176.395 177.300 0.082 0.000 1.276 124 P CA -0.527 62.647 63.100 0.124 0.000 0.801 124 P CB 1.248 33.090 31.700 0.237 0.000 1.127 125 S N -0.544 115.203 115.700 0.079 0.000 2.585 125 S HA 0.378 4.851 4.470 0.004 0.000 0.277 125 S C 1.507 176.142 174.600 0.058 0.000 1.241 125 S CA -0.117 58.108 58.200 0.042 0.000 1.041 125 S CB 1.115 64.323 63.200 0.014 0.000 0.987 125 S HN 0.570 nan 8.310 nan 0.000 0.512 126 A N 2.061 124.908 122.820 0.044 0.000 2.032 126 A HA -0.117 4.206 4.320 0.004 0.000 0.221 126 A C 2.014 179.625 177.584 0.046 0.000 1.165 126 A CA 1.965 54.033 52.037 0.052 0.000 0.645 126 A CB -0.770 18.255 19.000 0.042 0.000 0.807 126 A HN 0.846 nan 8.150 nan 0.000 0.453 127 S N -0.573 115.142 115.700 0.024 0.000 2.575 127 S HA 0.079 4.551 4.470 0.004 0.000 0.215 127 S C -0.018 174.572 174.600 -0.017 0.000 0.966 127 S CA -0.316 57.888 58.200 0.006 0.000 0.911 127 S CB -0.222 62.973 63.200 -0.008 0.000 0.780 127 S HN 0.414 nan 8.310 nan 0.000 0.514 128 D N 3.058 123.452 120.400 -0.010 0.000 2.443 128 D HA 0.229 4.871 4.640 0.004 0.000 0.239 128 D C -0.623 175.602 176.300 -0.126 0.000 1.136 128 D CA 0.707 54.639 54.000 -0.112 0.000 0.879 128 D CB 0.822 41.588 40.800 -0.057 0.000 1.195 128 D HN 0.413 nan 8.370 nan 0.000 0.443 129 D N 1.452 121.672 120.400 -0.300 0.000 2.454 129 D HA 0.197 4.840 4.640 0.004 0.000 0.247 129 D C -1.287 174.817 176.300 -0.327 0.000 1.129 129 D CA -0.567 53.322 54.000 -0.185 0.000 0.877 129 D CB 0.024 40.756 40.800 -0.113 0.000 1.082 129 D HN 0.032 nan 8.370 nan 0.000 0.537 130 F N 2.826 122.768 119.950 -0.014 0.000 2.335 130 F HA 0.510 5.040 4.527 0.004 0.000 0.365 130 F C 1.109 176.900 175.800 -0.015 0.000 1.122 130 F CA -0.923 57.066 58.000 -0.019 0.000 1.151 130 F CB 0.944 39.930 39.000 -0.023 0.000 1.282 130 F HN 0.375 nan 8.300 nan 0.000 0.513 131 A N 2.669 125.536 122.820 0.078 0.000 2.561 131 A HA 0.467 4.789 4.320 0.004 0.000 0.234 131 A C 0.576 178.199 177.584 0.065 0.000 1.055 131 A CA -0.101 51.967 52.037 0.051 0.000 0.756 131 A CB -0.144 18.866 19.000 0.017 0.000 0.986 131 A HN 0.905 nan 8.150 nan 0.000 0.505 132 A N 1.143 123.991 122.820 0.047 0.000 2.483 132 A HA 0.506 4.829 4.320 0.004 0.000 0.238 132 A C 1.683 179.285 177.584 0.031 0.000 1.070 132 A CA 0.790 52.850 52.037 0.039 0.000 0.770 132 A CB -0.485 18.535 19.000 0.033 0.000 1.008 132 A HN 2.780 nan 8.150 nan 0.000 0.497 133 G N 1.033 109.848 108.800 0.025 0.000 2.241 133 G HA2 -0.218 3.745 3.960 0.004 0.000 0.244 133 G HA3 -0.218 3.745 3.960 0.004 0.000 0.244 133 G C 0.539 175.454 174.900 0.026 0.000 0.998 133 G CA 0.453 45.566 45.100 0.021 0.000 0.621 133 G HN 1.254 nan 8.290 nan 0.000 0.519 134 T N 2.572 117.149 114.554 0.038 0.000 2.902 134 T HA 0.427 4.780 4.350 0.004 0.000 0.301 134 T C 0.602 175.325 174.700 0.040 0.000 1.012 134 T CA 1.062 63.192 62.100 0.050 0.000 1.151 134 T CB 0.983 69.906 68.868 0.091 0.000 0.946 134 T HN 0.257 nan 8.240 nan 0.000 0.542 135 T N 4.344 118.926 114.554 0.047 0.000 2.729 135 T HA 0.353 4.705 4.350 0.004 0.000 0.296 135 T C 0.346 175.098 174.700 0.087 0.000 0.928 135 T CA -0.552 61.580 62.100 0.054 0.000 1.045 135 T CB -0.234 68.673 68.868 0.065 0.000 0.902 135 T HN 0.687 nan 8.240 nan 0.000 0.500 136 c N 2.921 121.554 118.600 0.057 0.000 2.857 136 c HA 0.889 5.462 4.570 0.004 0.000 0.397 136 c C 0.029 174.148 174.090 0.048 0.000 1.558 136 c CA -0.669 55.714 56.329 0.090 0.000 1.694 136 c CB 1.488 43.980 42.510 -0.030 0.000 2.120 136 c HN 0.589 nan 8.230 nan 0.000 0.475 137 V N 0.199 120.100 119.914 -0.021 0.000 2.841 137 V HA 0.708 4.830 4.120 0.004 0.000 0.310 137 V C -0.345 175.545 176.094 -0.340 0.000 1.090 137 V CA -0.155 62.022 62.300 -0.205 0.000 0.930 137 V CB 1.969 33.575 31.823 -0.361 0.000 1.014 137 V HN 0.966 nan 8.190 nan 0.000 0.425 138 T N 2.262 116.615 114.554 -0.334 0.000 2.893 138 T HA 0.823 5.175 4.350 0.004 0.000 0.291 138 T C -0.502 173.961 174.700 -0.395 0.000 1.028 138 T CA 0.036 61.957 62.100 -0.299 0.000 0.995 138 T CB 1.650 70.449 68.868 -0.115 0.000 1.051 138 T HN 1.102 nan 8.240 nan 0.000 0.470 139 T N 0.169 114.481 114.554 -0.404 0.000 2.883 139 T HA 0.931 5.284 4.350 0.004 0.000 0.296 139 T C -0.018 174.479 174.700 -0.337 0.000 1.117 139 T CA -0.272 61.542 62.100 -0.476 0.000 1.006 139 T CB 1.619 70.022 68.868 -0.775 0.000 1.191 139 T HN 1.263 nan 8.240 nan 0.000 0.508 140 G N -0.621 107.923 108.800 -0.427 0.000 2.336 140 G HA2 0.331 4.294 3.960 0.004 0.000 0.300 140 G HA3 0.331 4.294 3.960 0.004 0.000 0.300 140 G C -1.313 173.331 174.900 -0.427 0.000 1.375 140 G CA -0.823 44.062 45.100 -0.357 0.000 0.885 140 G HN 0.696 nan 8.290 nan 0.000 0.599 141 W N 1.280 122.485 121.300 -0.158 0.000 3.067 141 W HA 0.405 5.066 4.660 0.003 0.000 0.417 141 W C 1.115 177.530 176.519 -0.174 0.000 1.029 141 W CA -0.135 57.050 57.345 -0.265 0.000 1.992 141 W CB 0.821 29.938 29.460 -0.573 0.000 1.122 141 W HN 0.827 nan 8.180 nan 0.000 0.681 142 G N 0.861 109.718 108.800 0.096 0.000 2.667 142 G HA2 0.310 4.273 3.960 0.004 0.000 0.250 142 G HA3 0.310 4.273 3.960 0.004 0.000 0.250 142 G C 0.069 175.011 174.900 0.069 0.000 1.212 142 G CA -0.676 44.488 45.100 0.107 0.000 0.874 142 G HN -0.011 nan 8.290 nan 0.000 0.561 143 L N -0.113 121.162 121.223 0.087 0.000 2.543 143 L HA 0.024 4.367 4.340 0.004 0.000 0.285 143 L C 1.987 178.893 176.870 0.059 0.000 1.236 143 L CA 0.534 55.419 54.840 0.074 0.000 0.871 143 L CB 0.461 42.583 42.059 0.104 0.000 1.121 143 L HN 0.795 nan 8.230 nan 0.000 0.501 144 T N -0.642 113.937 114.554 0.041 0.000 3.060 144 T HA 0.127 4.480 4.350 0.004 0.000 0.249 144 T C 0.546 175.274 174.700 0.047 0.000 1.079 144 T CA -0.236 61.883 62.100 0.031 0.000 1.013 144 T CB 0.167 69.042 68.868 0.012 0.000 0.975 144 T HN 0.615 nan 8.240 nan 0.000 0.518 145 R N -0.238 120.299 120.500 0.062 0.000 2.515 145 R HA 0.449 4.791 4.340 0.004 0.000 0.278 145 R C -1.788 174.575 176.300 0.105 0.000 1.107 145 R CA -0.835 55.311 56.100 0.077 0.000 0.945 145 R CB 1.375 31.701 30.300 0.043 0.000 1.219 145 R HN 0.221 nan 8.270 nan 0.000 0.434 150 N N 0.523 119.230 118.700 0.012 0.000 2.443 150 N HA 0.725 5.467 4.740 0.004 0.000 0.293 150 N C 0.402 175.921 175.510 0.015 0.000 1.159 150 N CA 0.587 53.650 53.050 0.023 0.000 0.904 150 N CB 1.438 39.937 38.487 0.019 0.000 1.214 150 N HN 0.891 nan 8.380 nan 0.000 0.513 151 T N -0.182 114.376 114.554 0.008 0.000 2.898 151 T HA 0.336 4.688 4.350 0.004 0.000 0.301 151 T C -2.289 172.404 174.700 -0.011 0.000 1.049 151 T CA -1.134 60.967 62.100 0.001 0.000 1.095 151 T CB 0.689 69.540 68.868 -0.029 0.000 0.976 151 T HN 0.412 nan 8.240 nan 0.000 0.539 152 P HA 0.257 nan 4.420 nan 0.000 0.275 152 P C -0.006 177.302 177.300 0.012 0.000 1.228 152 P CA -0.348 62.751 63.100 -0.001 0.000 0.786 152 P CB 0.820 32.515 31.700 -0.008 0.000 0.927 153 D N 1.317 121.697 120.400 -0.032 0.000 2.149 153 D HA -0.037 4.605 4.640 0.004 0.000 0.201 153 D C 0.734 177.006 176.300 -0.048 0.000 0.972 153 D CA 1.280 55.238 54.000 -0.071 0.000 0.835 153 D CB 0.156 40.901 40.800 -0.092 0.000 0.966 153 D HN 0.392 nan 8.370 nan 0.000 0.476 154 R N 0.657 121.072 120.500 -0.142 0.000 2.349 154 R HA 0.296 4.639 4.340 0.004 0.000 0.299 154 R C -0.249 175.835 176.300 -0.360 0.000 1.027 154 R CA -1.019 54.814 56.100 -0.445 0.000 0.958 154 R CB 1.408 31.365 30.300 -0.572 0.000 1.047 154 R HN -0.029 nan 8.270 nan 0.000 0.468 155 L N 2.971 123.858 121.223 -0.560 0.000 2.578 155 L HA -0.106 4.237 4.340 0.004 0.000 0.279 155 L C -0.284 176.348 176.870 -0.397 0.000 1.227 155 L CA 1.182 55.520 54.840 -0.838 0.000 0.900 155 L CB 0.285 41.944 42.059 -0.667 0.000 1.144 155 L HN 0.471 nan 8.230 nan 0.000 0.496 156 Q N 4.427 123.971 119.800 -0.427 0.000 2.241 156 Q HA 0.524 4.867 4.340 0.004 0.000 0.262 156 Q C -0.978 174.881 176.000 -0.236 0.000 1.014 156 Q CA -0.575 55.095 55.803 -0.221 0.000 0.885 156 Q CB 1.987 30.623 28.738 -0.171 0.000 1.311 156 Q HN 0.783 nan 8.270 nan 0.000 0.461 157 Q N -1.137 118.576 119.800 -0.145 0.000 2.511 157 Q HA 0.900 5.242 4.340 0.004 0.000 0.289 157 Q C -1.771 174.160 176.000 -0.114 0.000 1.021 157 Q CA -1.234 54.454 55.803 -0.190 0.000 0.785 157 Q CB 2.198 30.888 28.738 -0.079 0.000 1.472 157 Q HN 0.547 nan 8.270 nan 0.000 0.411 158 A N 0.889 123.627 122.820 -0.137 0.000 2.555 158 A HA 0.625 4.947 4.320 0.004 0.000 0.297 158 A C -1.239 176.302 177.584 -0.071 0.000 1.060 158 A CA -0.670 51.324 52.037 -0.072 0.000 0.710 158 A CB 2.114 21.079 19.000 -0.058 0.000 1.282 158 A HN 0.551 nan 8.150 nan 0.000 0.399 159 S N 1.326 117.016 115.700 -0.018 0.000 2.525 159 S HA 0.782 5.254 4.470 0.004 0.000 0.278 159 S C -0.207 174.389 174.600 -0.007 0.000 1.234 159 S CA -0.386 57.817 58.200 0.005 0.000 1.058 159 S CB 0.518 63.750 63.200 0.054 0.000 0.983 159 S HN 1.209 nan 8.310 nan 0.000 0.495 160 L N 0.624 121.837 121.223 -0.018 0.000 2.518 160 L HA 0.797 5.140 4.340 0.004 0.000 0.257 160 L C -3.183 173.670 176.870 -0.028 0.000 0.980 160 L CA -2.406 52.420 54.840 -0.024 0.000 0.837 160 L CB 2.398 44.434 42.059 -0.039 0.000 1.410 160 L HN 0.326 nan 8.230 nan 0.000 0.410 161 P HA 0.382 nan 4.420 nan 0.000 0.286 161 P C -0.873 176.408 177.300 -0.032 0.000 1.261 161 P CA -0.506 62.585 63.100 -0.014 0.000 0.821 161 P CB 1.894 33.594 31.700 0.000 0.000 1.013 162 L N 2.274 123.480 121.223 -0.027 0.000 2.417 162 L HA 0.313 4.656 4.340 0.004 0.000 0.268 162 L C 0.627 177.497 176.870 -0.000 0.000 1.158 162 L CA -0.479 54.342 54.840 -0.033 0.000 0.819 162 L CB -0.018 42.034 42.059 -0.012 0.000 1.112 162 L HN 0.241 nan 8.230 nan 0.000 0.458 163 L N 1.408 122.637 121.223 0.010 0.000 2.342 163 L HA 0.409 4.751 4.340 0.004 0.000 0.271 163 L C 0.325 177.218 176.870 0.039 0.000 1.008 163 L CA -0.617 54.240 54.840 0.028 0.000 0.818 163 L CB 2.056 44.139 42.059 0.039 0.000 1.296 163 L HN 0.689 nan 8.230 nan 0.000 0.427 164 S N 0.274 115.999 115.700 0.042 0.000 2.585 164 S HA 0.131 4.604 4.470 0.004 0.000 0.273 164 S C 0.765 175.400 174.600 0.059 0.000 1.339 164 S CA -0.682 57.546 58.200 0.046 0.000 1.028 164 S CB 0.775 63.999 63.200 0.040 0.000 0.906 164 S HN 0.622 nan 8.310 nan 0.000 0.528 165 N N 1.643 120.380 118.700 0.061 0.000 2.223 165 N HA -0.096 4.646 4.740 0.004 0.000 0.185 165 N C 1.613 177.171 175.510 0.080 0.000 1.016 165 N CA 1.640 54.735 53.050 0.075 0.000 0.863 165 N CB -0.928 37.600 38.487 0.069 0.000 0.983 165 N HN 0.744 nan 8.380 nan 0.000 0.429 166 T N 1.140 115.732 114.554 0.064 0.000 2.746 166 T HA -0.053 4.299 4.350 0.004 0.000 0.267 166 T C 1.664 176.403 174.700 0.065 0.000 1.039 166 T CA 1.031 63.166 62.100 0.059 0.000 1.142 166 T CB -0.247 68.648 68.868 0.044 0.000 0.866 166 T HN 0.412 nan 8.240 nan 0.000 0.444 167 N N -0.221 118.516 118.700 0.061 0.000 2.270 167 N HA -0.059 4.683 4.740 0.004 0.000 0.181 167 N C 2.130 177.693 175.510 0.087 0.000 1.016 167 N CA 0.735 53.821 53.050 0.060 0.000 0.870 167 N CB -0.171 38.342 38.487 0.044 0.000 0.979 167 N HN 0.318 nan 8.380 nan 0.000 0.431 168 c N 1.858 120.526 118.600 0.113 0.000 2.453 168 c HA -0.011 4.561 4.570 0.004 0.000 0.277 168 c C 2.233 176.468 174.090 0.241 0.000 1.262 168 c CA 0.883 57.322 56.329 0.184 0.000 1.718 168 c CB -0.697 41.926 42.510 0.188 0.000 2.031 168 c HN 0.358 nan 8.230 nan 0.000 0.480 169 K N 0.340 120.854 120.400 0.190 0.000 2.360 169 K HA -0.112 4.210 4.320 0.004 0.000 0.201 169 K C 1.961 178.641 176.600 0.134 0.000 1.046 169 K CA 0.986 57.385 56.287 0.186 0.000 0.945 169 K CB -0.142 32.438 32.500 0.134 0.000 0.750 169 K HN 0.561 nan 8.250 nan 0.000 0.464 170 K N -0.426 120.039 120.400 0.108 0.000 2.360 170 K HA -0.189 4.134 4.320 0.004 0.000 0.201 170 K C 1.485 178.123 176.600 0.063 0.000 1.046 170 K CA 1.255 57.584 56.287 0.070 0.000 0.945 170 K CB 0.005 32.541 32.500 0.060 0.000 0.750 170 K HN 0.236 nan 8.250 nan 0.000 0.464 171 Y N -1.523 118.730 120.300 -0.079 0.000 2.569 171 Y HA 0.014 4.566 4.550 0.003 0.000 0.278 171 Y C 1.098 176.863 175.900 -0.226 0.000 1.130 171 Y CA 0.319 58.269 58.100 -0.249 0.000 1.280 171 Y CB 0.041 38.218 38.460 -0.471 0.000 1.379 171 Y HN -0.024 nan 8.280 nan 0.000 0.508 172 W N 1.521 122.933 121.300 0.187 0.000 3.047 172 W HA 0.297 4.958 4.660 0.003 0.000 0.250 172 W C 1.705 178.277 176.519 0.088 0.000 1.314 172 W CA 0.721 58.158 57.345 0.152 0.000 1.540 172 W CB -0.354 29.281 29.460 0.291 0.000 1.127 172 W HN 0.450 nan 8.180 nan 0.000 0.679 173 G N 1.452 110.391 108.800 0.232 0.000 2.634 173 G HA2 -0.497 3.466 3.960 0.004 0.000 0.309 173 G HA3 -0.497 3.466 3.960 0.004 0.000 0.309 173 G C 1.000 176.002 174.900 0.169 0.000 1.265 173 G CA 1.820 47.010 45.100 0.150 0.000 0.998 173 G HN 0.302 nan 8.290 nan 0.000 0.551 174 T N -0.874 113.751 114.554 0.120 0.000 3.163 174 T HA 0.193 4.545 4.350 0.004 0.000 0.260 174 T C 1.770 176.536 174.700 0.110 0.000 1.156 174 T CA 1.582 63.740 62.100 0.098 0.000 1.072 174 T CB 0.064 68.966 68.868 0.056 0.000 0.937 174 T HN 0.466 nan 8.240 nan 0.000 0.528 175 K N 0.856 121.359 120.400 0.171 0.000 2.365 175 K HA 0.181 4.503 4.320 0.004 0.000 0.199 175 K C 0.654 177.388 176.600 0.222 0.000 1.045 175 K CA 0.115 56.492 56.287 0.149 0.000 0.962 175 K CB -0.076 32.541 32.500 0.195 0.000 0.759 175 K HN 0.428 nan 8.250 nan 0.000 0.469 176 I N 3.097 123.815 120.570 0.246 0.000 2.379 176 I HA 0.032 4.205 4.170 0.004 0.000 0.290 176 I C 0.601 176.802 176.117 0.141 0.000 1.063 176 I CA -0.203 61.224 61.300 0.213 0.000 1.351 176 I CB 0.350 38.464 38.000 0.190 0.000 1.410 176 I HN -0.170 nan 8.210 nan 0.000 0.505 177 K N 4.638 125.116 120.400 0.130 0.000 2.210 177 K HA 0.226 4.549 4.320 0.004 0.000 0.236 177 K C 0.856 177.502 176.600 0.075 0.000 1.016 177 K CA -0.568 55.770 56.287 0.084 0.000 0.913 177 K CB 0.787 33.325 32.500 0.064 0.000 1.141 177 K HN 0.449 nan 8.250 nan 0.000 0.462 178 D N -0.419 120.015 120.400 0.056 0.000 2.309 178 D HA -0.105 4.538 4.640 0.004 0.000 0.212 178 D C 0.741 177.075 176.300 0.055 0.000 0.968 178 D CA 0.884 54.915 54.000 0.052 0.000 0.882 178 D CB -0.069 40.756 40.800 0.041 0.000 0.918 178 D HN 0.385 nan 8.370 nan 0.000 0.503 179 A N -0.446 122.410 122.820 0.059 0.000 2.577 179 A HA 0.449 4.771 4.320 0.004 0.000 0.280 179 A C 0.349 177.980 177.584 0.078 0.000 1.331 179 A CA -0.488 51.586 52.037 0.062 0.000 0.935 179 A CB -0.422 18.607 19.000 0.050 0.000 1.082 179 A HN 0.170 nan 8.150 nan 0.000 0.525 180 M N -0.148 119.500 119.600 0.080 0.000 2.535 180 M HA 0.615 5.097 4.480 0.004 0.000 0.314 180 M C -0.893 175.441 176.300 0.057 0.000 1.153 180 M CA -0.401 54.944 55.300 0.076 0.000 0.924 180 M CB 2.515 35.170 32.600 0.092 0.000 1.710 180 M HN 0.256 nan 8.290 nan 0.000 0.451 181 I N 0.903 121.503 120.570 0.051 0.000 2.686 181 I HA 0.578 4.751 4.170 0.004 0.000 0.295 181 I C -1.440 174.716 176.117 0.065 0.000 1.114 181 I CA -0.484 60.844 61.300 0.047 0.000 1.038 181 I CB 1.559 39.575 38.000 0.027 0.000 1.238 181 I HN 0.794 nan 8.210 nan 0.000 0.420 182 c N 5.731 124.361 118.600 0.051 0.000 2.399 182 c HA 1.015 5.587 4.570 0.004 0.000 0.348 182 c C 0.200 174.319 174.090 0.048 0.000 1.183 182 c CA -0.292 56.085 56.329 0.079 0.000 2.023 182 c CB 0.752 43.305 42.510 0.072 0.000 2.361 182 c HN 0.871 nan 8.230 nan 0.000 0.521 183 A N 1.000 123.872 122.820 0.088 0.000 2.604 183 A HA 0.936 5.258 4.320 0.004 0.000 0.295 183 A C -0.148 177.475 177.584 0.066 0.000 1.067 183 A CA 0.431 52.462 52.037 -0.010 0.000 0.683 183 A CB 0.866 19.719 19.000 -0.245 0.000 1.281 183 A HN 2.600 nan 8.150 nan 0.000 0.407 184 G N -0.137 108.673 108.800 0.017 0.000 2.443 184 G HA2 0.508 4.470 3.960 0.004 0.000 0.209 184 G HA3 0.508 4.470 3.960 0.004 0.000 0.209 184 G C 0.839 175.739 174.900 -0.000 0.000 1.176 184 G CA 1.547 46.661 45.100 0.023 0.000 1.074 184 G HN 2.671 nan 8.290 nan 0.000 0.577 185 A N -1.950 120.860 122.820 -0.017 0.000 2.816 185 A HA 0.094 4.417 4.320 0.004 0.000 0.270 185 A C 1.609 179.170 177.584 -0.040 0.000 1.413 185 A CA 2.724 54.728 52.037 -0.056 0.000 0.866 185 A CB -2.156 16.797 19.000 -0.078 0.000 1.032 185 A HN 2.634 nan 8.150 nan 0.000 0.642 186 S N -2.500 113.186 115.700 -0.023 0.000 2.663 186 S HA 0.516 4.989 4.470 0.004 0.000 0.243 186 S C 1.641 176.234 174.600 -0.012 0.000 1.009 186 S CA 1.018 59.209 58.200 -0.015 0.000 0.988 186 S CB 0.362 63.557 63.200 -0.008 0.000 0.896 186 S HN 2.446 nan 8.310 nan 0.000 0.502 187 G N 0.422 109.213 108.800 -0.015 0.000 2.201 187 G HA2 -0.183 3.779 3.960 0.004 0.000 0.212 187 G HA3 -0.183 3.779 3.960 0.004 0.000 0.212 187 G C 0.028 174.926 174.900 -0.005 0.000 0.994 187 G CA 0.021 45.115 45.100 -0.009 0.000 0.644 187 G HN 1.592 nan 8.290 nan 0.000 0.508 188 V N -2.621 117.290 119.914 -0.004 0.000 3.141 188 V HA 0.991 5.114 4.120 0.004 0.000 0.312 188 V C -0.237 175.861 176.094 0.006 0.000 1.157 188 V CA -0.164 62.136 62.300 0.000 0.000 1.041 188 V CB 1.866 33.687 31.823 -0.003 0.000 1.071 188 V HN 1.607 nan 8.190 nan 0.000 0.441 189 S N 0.576 116.283 115.700 0.012 0.000 2.560 189 S HA 0.580 5.053 4.470 0.004 0.000 0.283 189 S C -0.465 174.149 174.600 0.023 0.000 1.141 189 S CA 0.051 58.263 58.200 0.020 0.000 0.902 189 S CB 1.542 64.746 63.200 0.006 0.000 1.104 189 S HN 2.202 nan 8.310 nan 0.000 0.454 190 S N 2.600 118.317 115.700 0.028 0.000 2.600 190 S HA 0.767 5.239 4.470 0.004 0.000 0.265 190 S C 0.316 174.925 174.600 0.015 0.000 1.325 190 S CA -0.433 57.778 58.200 0.018 0.000 1.002 190 S CB 0.966 64.163 63.200 -0.005 0.000 0.921 190 S HN 1.037 nan 8.310 nan 0.000 0.554 191 c N 1.725 120.350 118.600 0.041 0.000 3.316 191 c HA 0.553 5.125 4.570 0.004 0.000 0.360 191 c C -0.110 174.045 174.090 0.110 0.000 1.560 191 c CA -1.083 55.293 56.329 0.078 0.000 1.229 191 c CB 1.365 43.938 42.510 0.105 0.000 1.823 191 c HN 1.144 nan 8.230 nan 0.000 0.440 192 M N 2.189 121.879 119.600 0.151 0.000 2.487 192 M HA 0.286 4.768 4.480 0.004 0.000 0.398 192 M C 1.136 177.537 176.300 0.168 0.000 1.685 192 M CA 2.453 57.855 55.300 0.169 0.000 0.988 192 M CB -0.462 32.254 32.600 0.193 0.000 2.129 192 M HN 1.340 nan 8.290 nan 0.000 0.485 193 G N 3.440 112.350 108.800 0.183 0.000 2.253 193 G HA2 -0.198 3.764 3.960 0.004 0.000 0.209 193 G HA3 -0.198 3.764 3.960 0.004 0.000 0.209 193 G C 0.349 175.407 174.900 0.264 0.000 0.997 193 G CA 0.148 45.392 45.100 0.239 0.000 0.640 193 G HN 0.713 nan 8.290 nan 0.000 0.496 194 D N 1.001 121.501 120.400 0.167 0.000 2.305 194 D HA 0.185 4.828 4.640 0.004 0.000 0.206 194 D C 1.443 177.801 176.300 0.097 0.000 0.974 194 D CA 0.717 54.790 54.000 0.122 0.000 0.871 194 D CB 0.090 40.928 40.800 0.063 0.000 0.947 194 D HN 0.331 nan 8.370 nan 0.000 0.516 195 S N -0.625 115.142 115.700 0.111 0.000 2.561 195 S HA 0.228 4.700 4.470 0.004 0.000 0.294 195 S C 1.559 176.166 174.600 0.011 0.000 1.294 195 S CA 0.994 59.262 58.200 0.112 0.000 1.055 195 S CB 0.755 64.116 63.200 0.267 0.000 0.819 195 S HN 0.495 nan 8.310 nan 0.000 0.503 196 G N 2.147 110.942 108.800 -0.008 0.000 2.253 196 G HA2 -0.216 3.747 3.960 0.004 0.000 0.251 196 G HA3 -0.216 3.747 3.960 0.004 0.000 0.251 196 G C 0.490 175.408 174.900 0.030 0.000 0.998 196 G CA 0.164 45.246 45.100 -0.031 0.000 0.621 196 G HN 1.153 nan 8.290 nan 0.000 0.524 197 G N 0.983 109.815 108.800 0.052 0.000 2.651 197 G HA2 0.560 4.523 3.960 0.004 0.000 0.260 197 G HA3 0.560 4.523 3.960 0.004 0.000 0.260 197 G C -1.862 173.079 174.900 0.068 0.000 1.216 197 G CA -0.054 45.084 45.100 0.063 0.000 0.913 197 G HN 0.432 nan 8.290 nan 0.000 0.535 198 P HA 0.351 nan 4.420 nan 0.000 0.287 198 P C -1.194 176.074 177.300 -0.055 0.000 1.270 198 P CA -0.602 62.508 63.100 0.017 0.000 0.844 198 P CB 2.074 33.816 31.700 0.069 0.000 1.068 199 L N 4.228 125.389 121.223 -0.103 0.000 2.377 199 L HA 0.405 4.747 4.340 0.004 0.000 0.270 199 L C -0.844 175.901 176.870 -0.207 0.000 0.991 199 L CA -0.838 53.860 54.840 -0.237 0.000 0.851 199 L CB 1.038 42.828 42.059 -0.448 0.000 1.218 199 L HN 0.201 nan 8.230 nan 0.000 0.420 200 V N 1.544 121.367 119.914 -0.151 0.000 2.667 200 V HA 0.856 4.978 4.120 0.004 0.000 0.308 200 V C -0.270 175.927 176.094 0.172 0.000 1.048 200 V CA -0.586 61.707 62.300 -0.012 0.000 0.928 200 V CB 1.282 33.171 31.823 0.110 0.000 1.004 200 V HN 0.830 nan 8.190 nan 0.000 0.444 201 c N 2.659 121.333 118.600 0.123 0.000 2.802 201 c HA 0.598 5.170 4.570 0.004 0.000 0.307 201 c C -0.004 174.127 174.090 0.068 0.000 1.222 201 c CA -1.051 55.353 56.329 0.125 0.000 1.580 201 c CB 1.732 44.205 42.510 -0.062 0.000 2.119 201 c HN 0.999 nan 8.230 nan 0.000 0.479 202 K N 1.544 121.855 120.400 -0.148 0.000 2.298 202 K HA 0.320 4.642 4.320 0.004 0.000 0.280 202 K C -0.267 176.313 176.600 -0.034 0.000 1.032 202 K CA 0.107 56.210 56.287 -0.306 0.000 0.958 202 K CB 0.682 32.854 32.500 -0.546 0.000 0.978 202 K HN 0.559 nan 8.250 nan 0.000 0.472 203 K N 3.314 123.702 120.400 -0.020 0.000 2.559 203 K HA 0.117 4.440 4.320 0.004 0.000 0.249 203 K C -1.030 175.543 176.600 -0.046 0.000 0.958 203 K CA -0.269 56.033 56.287 0.026 0.000 0.901 203 K CB 0.266 32.839 32.500 0.121 0.000 1.124 203 K HN 0.719 nan 8.250 nan 0.000 0.437 204 N N 3.198 121.858 118.700 -0.067 0.000 2.740 204 N HA -0.240 4.503 4.740 0.004 0.000 0.248 204 N C 0.463 175.924 175.510 -0.081 0.000 1.062 204 N CA 0.493 53.503 53.050 -0.066 0.000 0.704 204 N CB -0.847 37.610 38.487 -0.049 0.000 0.968 204 N HN 1.068 nan 8.380 nan 0.000 0.547 205 G N -1.749 106.975 108.800 -0.127 0.000 2.205 205 G HA2 -0.227 3.736 3.960 0.004 0.000 0.261 205 G HA3 -0.227 3.736 3.960 0.004 0.000 0.261 205 G C 0.144 174.917 174.900 -0.212 0.000 0.980 205 G CA 0.497 45.497 45.100 -0.167 0.000 0.632 205 G HN 1.028 nan 8.290 nan 0.000 0.533 206 A N -0.409 122.312 122.820 -0.164 0.000 2.304 206 A HA 0.635 4.957 4.320 0.004 0.000 0.323 206 A C -0.102 177.404 177.584 -0.129 0.000 1.195 206 A CA -0.621 51.351 52.037 -0.108 0.000 0.826 206 A CB 0.528 19.518 19.000 -0.016 0.000 1.184 206 A HN 0.594 nan 8.150 nan 0.000 0.496 207 W N 2.089 123.413 121.300 0.039 0.000 2.397 207 W HA 0.359 5.021 4.660 0.005 0.000 0.327 207 W C 0.189 176.582 176.519 -0.209 0.000 1.421 207 W CA 0.749 58.082 57.345 -0.020 0.000 1.288 207 W CB 0.826 30.355 29.460 0.115 0.000 1.312 207 W HN 0.583 nan 8.180 nan 0.000 0.559 208 T N 4.555 119.144 114.554 0.058 0.000 2.841 208 T HA 0.288 4.641 4.350 0.004 0.000 0.283 208 T C -0.876 173.728 174.700 -0.160 0.000 1.000 208 T CA -0.903 61.156 62.100 -0.067 0.000 0.977 208 T CB 1.374 70.264 68.868 0.036 0.000 0.979 208 T HN 0.140 nan 8.240 nan 0.000 0.446 209 L N 4.449 125.555 121.223 -0.196 0.000 2.485 209 L HA 0.226 4.569 4.340 0.004 0.000 0.279 209 L C 0.788 177.525 176.870 -0.222 0.000 1.124 209 L CA 0.554 55.277 54.840 -0.196 0.000 0.888 209 L CB 0.070 42.040 42.059 -0.149 0.000 1.217 209 L HN 0.611 nan 8.230 nan 0.000 0.464 210 V N 4.130 123.857 119.914 -0.312 0.000 3.263 210 V HA 0.431 4.554 4.120 0.004 0.000 0.248 210 V C 1.023 176.988 176.094 -0.215 0.000 1.145 210 V CA 0.788 62.844 62.300 -0.406 0.000 1.107 210 V CB 0.079 31.492 31.823 -0.683 0.000 0.797 210 V HN 0.842 nan 8.190 nan 0.000 0.467 211 G N -0.619 108.080 108.800 -0.168 0.000 2.690 211 G HA2 0.715 4.677 3.960 0.004 0.000 0.291 211 G HA3 0.715 4.677 3.960 0.004 0.000 0.291 211 G C -1.668 173.264 174.900 0.055 0.000 1.403 211 G CA -0.552 44.521 45.100 -0.045 0.000 0.864 211 G HN 0.027 nan 8.290 nan 0.000 0.480 212 I N 0.889 121.558 120.570 0.166 0.000 2.466 212 I HA 0.242 4.414 4.170 0.004 0.000 0.289 212 I C 0.088 176.330 176.117 0.209 0.000 1.026 212 I CA -1.046 60.348 61.300 0.157 0.000 1.078 212 I CB 2.256 40.314 38.000 0.096 0.000 1.249 212 I HN 0.157 nan 8.210 nan 0.000 0.429 213 V N 5.176 125.204 119.914 0.189 0.000 2.539 213 V HA -0.076 4.047 4.120 0.004 0.000 0.300 213 V C 0.853 176.934 176.094 -0.021 0.000 1.019 213 V CA 0.878 63.153 62.300 -0.042 0.000 1.160 213 V CB 0.648 32.477 31.823 0.010 0.000 0.901 213 V HN 0.987 nan 8.190 nan 0.000 0.481 214 S N 4.852 120.448 115.700 -0.174 0.000 3.393 214 S HA 0.381 4.854 4.470 0.004 0.000 0.209 214 S C -0.099 174.525 174.600 0.038 0.000 0.897 214 S CA 0.041 58.294 58.200 0.088 0.000 0.825 214 S CB 0.582 63.844 63.200 0.104 0.000 0.898 214 S HN 0.887 nan 8.310 nan 0.000 0.615 215 W N -0.070 121.052 121.300 -0.296 0.000 2.961 215 W HA 0.652 5.314 4.660 0.003 0.000 0.368 215 W C -0.181 176.142 176.519 -0.327 0.000 1.213 215 W CA -0.401 56.759 57.345 -0.308 0.000 1.173 215 W CB 0.272 29.535 29.460 -0.330 0.000 1.487 215 W HN 0.633 nan 8.180 nan 0.000 0.585 216 G N 0.267 109.092 108.800 0.041 0.000 2.392 216 G HA2 0.289 4.251 3.960 0.004 0.000 0.260 216 G HA3 0.289 4.251 3.960 0.004 0.000 0.260 216 G C -1.082 174.006 174.900 0.313 0.000 1.226 216 G CA -0.210 44.859 45.100 -0.052 0.000 0.913 216 G HN 0.807 nan 8.290 nan 0.000 0.483 217 S N -0.132 115.800 115.700 0.387 0.000 2.563 217 S HA 0.245 4.717 4.470 0.004 0.000 0.294 217 S C 1.561 176.232 174.600 0.118 0.000 1.279 217 S CA 0.815 59.206 58.200 0.318 0.000 1.069 217 S CB 0.544 63.810 63.200 0.111 0.000 0.828 217 S HN 0.877 nan 8.310 nan 0.000 0.497 218 S N 2.825 118.586 115.700 0.102 0.000 2.547 218 S HA -0.027 4.446 4.470 0.004 0.000 0.235 218 S C 1.528 175.911 174.600 -0.361 0.000 0.980 218 S CA 1.105 59.288 58.200 -0.029 0.000 0.941 218 S CB -0.193 63.033 63.200 0.043 0.000 0.763 218 S HN 0.977 nan 8.310 nan 0.000 0.532 219 T N -3.190 111.080 114.554 -0.473 0.000 3.145 219 T HA 0.207 4.559 4.350 0.004 0.000 0.281 219 T C 0.529 174.854 174.700 -0.625 0.000 1.003 219 T CA -0.091 61.367 62.100 -1.071 0.000 0.901 219 T CB -0.830 67.734 68.868 -0.506 0.000 1.112 219 T HN 0.213 nan 8.240 nan 0.000 0.535 220 c N 1.862 120.280 118.600 -0.303 0.000 4.350 220 c HA -0.144 4.428 4.570 0.004 0.000 0.302 220 c C 0.991 175.046 174.090 -0.059 0.000 1.390 220 c CA 0.314 56.582 56.329 -0.102 0.000 2.016 220 c CB -3.301 39.199 42.510 -0.017 0.000 1.271 220 c HN 0.908 nan 8.230 nan 0.000 0.760 221 S N 0.850 116.507 115.700 -0.072 0.000 2.537 221 S HA 0.315 4.788 4.470 0.004 0.000 0.286 221 S C 1.470 176.039 174.600 -0.053 0.000 1.299 221 S CA 0.676 58.841 58.200 -0.058 0.000 1.067 221 S CB 0.810 63.962 63.200 -0.081 0.000 0.864 221 S HN 0.979 nan 8.310 nan 0.000 0.494 222 T N 1.121 115.652 114.554 -0.038 0.000 3.148 222 T HA 0.034 4.386 4.350 0.004 0.000 0.253 222 T C 1.184 175.850 174.700 -0.055 0.000 1.134 222 T CA 0.609 62.689 62.100 -0.033 0.000 1.051 222 T CB -0.357 68.502 68.868 -0.015 0.000 0.959 222 T HN 0.625 nan 8.240 nan 0.000 0.525 223 S N -0.493 115.154 115.700 -0.089 0.000 2.578 223 S HA 0.285 4.757 4.470 0.004 0.000 0.231 223 S C 0.322 174.792 174.600 -0.217 0.000 0.994 223 S CA -0.649 57.480 58.200 -0.117 0.000 0.956 223 S CB 0.113 63.255 63.200 -0.098 0.000 0.870 223 S HN 0.344 nan 8.310 nan 0.000 0.494 224 T N 4.303 118.707 114.554 -0.251 0.000 2.855 224 T HA 0.557 4.909 4.350 0.004 0.000 0.281 224 T C -3.034 171.545 174.700 -0.202 0.000 1.007 224 T CA -1.630 60.201 62.100 -0.447 0.000 1.009 224 T CB 1.609 70.173 68.868 -0.508 0.000 0.983 224 T HN -0.014 nan 8.240 nan 0.000 0.455 225 P HA 0.284 nan 4.420 nan 0.000 0.267 225 P C -0.025 177.384 177.300 0.182 0.000 1.205 225 P CA -0.126 63.022 63.100 0.080 0.000 0.765 225 P CB 0.399 32.202 31.700 0.171 0.000 0.828 226 G N 2.097 110.948 108.800 0.085 0.000 2.420 226 G HA2 0.488 4.450 3.960 0.004 0.000 0.284 226 G HA3 0.488 4.450 3.960 0.004 0.000 0.284 226 G C -0.881 173.897 174.900 -0.204 0.000 1.177 226 G CA -0.368 44.697 45.100 -0.057 0.000 0.841 226 G HN 0.340 nan 8.290 nan 0.000 0.527 227 V N 1.548 121.027 119.914 -0.724 0.000 2.513 227 V HA 0.542 4.665 4.120 0.004 0.000 0.299 227 V C -1.001 174.603 176.094 -0.817 0.000 1.035 227 V CA -0.674 61.131 62.300 -0.825 0.000 0.889 227 V CB 1.011 31.768 31.823 -1.777 0.000 0.988 227 V HN 0.644 nan 8.190 nan 0.000 0.440 228 Y N 1.208 121.338 120.300 -0.283 0.000 2.576 228 Y HA 0.743 5.296 4.550 0.004 0.000 0.346 228 Y C 0.421 176.282 175.900 -0.064 0.000 1.018 228 Y CA -1.083 56.936 58.100 -0.136 0.000 1.050 228 Y CB 1.777 40.173 38.460 -0.106 0.000 1.280 228 Y HN 0.721 nan 8.280 nan 0.000 0.474 229 A N 2.143 125.046 122.820 0.137 0.000 2.454 229 A HA 0.340 4.663 4.320 0.004 0.000 0.260 229 A C 0.257 177.897 177.584 0.093 0.000 1.106 229 A CA -0.542 51.562 52.037 0.112 0.000 0.780 229 A CB -0.020 19.043 19.000 0.104 0.000 1.044 229 A HN 0.782 nan 8.150 nan 0.000 0.498 230 R N 3.585 124.130 120.500 0.075 0.000 2.309 230 R HA 0.239 4.581 4.340 0.004 0.000 0.331 230 R C 0.402 176.733 176.300 0.053 0.000 1.116 230 R CA -0.290 55.842 56.100 0.053 0.000 0.970 230 R CB 0.081 30.416 30.300 0.058 0.000 1.024 230 R HN 0.570 nan 8.270 nan 0.000 0.472 231 V N 3.230 123.164 119.914 0.033 0.000 2.469 231 V HA -0.285 3.838 4.120 0.004 0.000 0.251 231 V C 2.383 178.516 176.094 0.066 0.000 1.064 231 V CA 2.395 64.722 62.300 0.045 0.000 1.066 231 V CB -0.686 31.142 31.823 0.008 0.000 0.667 231 V HN 0.924 nan 8.190 nan 0.000 0.461 232 T N -0.983 113.615 114.554 0.073 0.000 2.833 232 T HA -0.123 4.229 4.350 0.004 0.000 0.269 232 T C 1.735 176.485 174.700 0.084 0.000 1.054 232 T CA 1.411 63.569 62.100 0.097 0.000 1.135 232 T CB -0.388 68.559 68.868 0.133 0.000 0.869 232 T HN 0.501 nan 8.240 nan 0.000 0.466 233 A N 0.451 123.317 122.820 0.077 0.000 2.208 233 A HA 0.519 4.842 4.320 0.004 0.000 0.209 233 A C 1.978 179.611 177.584 0.082 0.000 1.161 233 A CA 0.290 52.370 52.037 0.071 0.000 0.782 233 A CB -0.364 18.673 19.000 0.061 0.000 0.816 233 A HN 0.571 nan 8.150 nan 0.000 0.477 234 L N -1.957 119.327 121.223 0.101 0.000 2.920 234 L HA 0.168 4.511 4.340 0.004 0.000 0.257 234 L C 1.842 178.844 176.870 0.221 0.000 1.150 234 L CA 0.031 54.962 54.840 0.150 0.000 0.959 234 L CB 0.550 42.678 42.059 0.115 0.000 1.321 234 L HN 0.146 nan 8.230 nan 0.000 0.555 235 V N 0.887 120.885 119.914 0.141 0.000 2.490 235 V HA -0.209 3.914 4.120 0.004 0.000 0.250 235 V C 2.100 178.238 176.094 0.074 0.000 1.061 235 V CA 1.939 64.300 62.300 0.102 0.000 1.064 235 V CB -0.173 31.686 31.823 0.060 0.000 0.670 235 V HN 0.516 nan 8.190 nan 0.000 0.461 236 N N -0.665 118.090 118.700 0.092 0.000 2.188 236 N HA -0.202 4.541 4.740 0.004 0.000 0.184 236 N C 1.351 176.901 175.510 0.067 0.000 1.018 236 N CA 1.843 54.927 53.050 0.057 0.000 0.858 236 N CB -0.545 37.982 38.487 0.067 0.000 0.989 236 N HN 0.822 nan 8.380 nan 0.000 0.426 237 W N 1.692 122.977 121.300 -0.025 0.000 2.363 237 W HA -0.084 4.579 4.660 0.004 0.000 0.296 237 W C 1.770 178.247 176.519 -0.070 0.000 1.212 237 W CA 0.806 58.135 57.345 -0.026 0.000 1.260 237 W CB -0.322 29.142 29.460 0.006 0.000 1.131 237 W HN -0.231 nan 8.180 nan 0.000 0.530 238 V N 1.305 121.163 119.914 -0.095 0.000 2.261 238 V HA -0.342 3.780 4.120 0.004 0.000 0.246 238 V C 2.627 178.430 176.094 -0.485 0.000 1.047 238 V CA 2.219 64.288 62.300 -0.385 0.000 1.015 238 V CB -1.059 30.709 31.823 -0.092 0.000 0.642 238 V HN 0.193 nan 8.190 nan 0.000 0.446 239 Q N -0.186 119.438 119.800 -0.294 0.000 2.084 239 Q HA -0.249 4.094 4.340 0.004 0.000 0.202 239 Q C 2.254 178.056 176.000 -0.330 0.000 0.978 239 Q CA 1.761 57.394 55.803 -0.283 0.000 0.844 239 Q CB -0.444 28.197 28.738 -0.161 0.000 0.898 239 Q HN 0.714 nan 8.270 nan 0.000 0.426 240 Q N -0.322 119.294 119.800 -0.306 0.000 2.084 240 Q HA -0.103 4.239 4.340 0.004 0.000 0.202 240 Q C 2.083 177.841 176.000 -0.404 0.000 0.978 240 Q CA 1.719 57.354 55.803 -0.281 0.000 0.844 240 Q CB -0.082 28.540 28.738 -0.195 0.000 0.898 240 Q HN 0.356 nan 8.270 nan 0.000 0.426 241 T N 1.282 115.444 114.554 -0.653 0.000 2.777 241 T HA -0.073 4.279 4.350 0.004 0.000 0.266 241 T C 1.837 176.051 174.700 -0.810 0.000 1.040 241 T CA 0.825 62.454 62.100 -0.785 0.000 1.141 241 T CB -0.141 68.017 68.868 -1.183 0.000 0.868 241 T HN 0.175 nan 8.240 nan 0.000 0.444 242 L N 0.817 121.499 121.223 -0.902 0.000 2.046 242 L HA -0.059 4.284 4.340 0.004 0.000 0.208 242 L C 3.121 179.708 176.870 -0.471 0.000 1.077 242 L CA 1.267 55.536 54.840 -0.952 0.000 0.747 242 L CB -0.828 40.694 42.059 -0.896 0.000 0.896 242 L HN 0.243 nan 8.230 nan 0.000 0.432 243 A N 0.266 122.875 122.820 -0.352 0.000 1.902 243 A HA -0.133 4.189 4.320 0.004 0.000 0.217 243 A C 2.350 179.848 177.584 -0.144 0.000 1.181 243 A CA 1.767 53.682 52.037 -0.203 0.000 0.623 243 A CB -0.578 18.321 19.000 -0.168 0.000 0.818 243 A HN 0.407 nan 8.150 nan 0.000 0.443 244 A N -1.250 121.469 122.820 -0.168 0.000 2.238 244 A HA 0.214 4.536 4.320 0.004 0.000 0.208 244 A C 0.739 178.303 177.584 -0.034 0.000 1.177 244 A CA 0.122 52.107 52.037 -0.087 0.000 0.804 244 A CB -0.173 18.780 19.000 -0.080 0.000 0.823 244 A HN 0.539 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.672 118.700 -0.046 0.000 1.763 245 N HA 0.000 4.742 4.740 0.004 0.000 0.220 245 N CA 0.000 53.117 53.050 0.111 0.000 0.885 245 N CB 0.000 38.578 38.487 0.152 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667