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 1k4d_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FSCRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYCQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 2 I N 1.797 122.350 120.570 -0.029 0.000 2.587 2 I HA 0.109 4.279 4.170 0.000 0.000 0.284 2 I C 0.217 176.312 176.117 -0.036 0.000 1.134 2 I CA -0.209 61.073 61.300 -0.029 0.000 1.410 2 I CB -0.080 37.890 38.000 -0.051 0.000 1.392 2 I HN 0.376 nan 8.210 nan 0.000 0.545 3 L N 8.619 129.834 121.223 -0.015 0.000 2.275 3 L HA 0.428 4.768 4.340 0.000 0.000 0.288 3 L C -0.592 176.274 176.870 -0.006 0.000 1.046 3 L CA -0.023 54.813 54.840 -0.006 0.000 0.805 3 L CB 0.778 42.843 42.059 0.010 0.000 1.193 3 L HN 0.372 nan 8.230 nan 0.000 0.426 4 L N 5.236 126.452 121.223 -0.012 0.000 2.298 4 L HA 0.460 4.800 4.340 0.000 0.000 0.284 4 L C -0.227 176.658 176.870 0.025 0.000 1.013 4 L CA -0.439 54.392 54.840 -0.015 0.000 0.824 4 L CB 1.509 43.524 42.059 -0.073 0.000 1.221 4 L HN 0.576 nan 8.230 nan 0.000 0.418 5 T N 2.802 117.384 114.554 0.046 0.000 2.749 5 T HA 0.317 4.667 4.350 0.000 0.000 0.287 5 T C -0.214 174.541 174.700 0.092 0.000 0.970 5 T CA -0.427 61.712 62.100 0.065 0.000 0.980 5 T CB 1.107 70.013 68.868 0.063 0.000 0.924 5 T HN 0.468 nan 8.240 nan 0.000 0.456 6 Q N 2.166 122.027 119.800 0.101 0.000 2.368 6 Q HA 0.579 4.919 4.340 0.000 0.000 0.263 6 Q C -0.727 175.350 176.000 0.127 0.000 1.009 6 Q CA -0.496 55.394 55.803 0.144 0.000 0.818 6 Q CB 1.642 30.472 28.738 0.154 0.000 1.239 6 Q HN 0.613 nan 8.270 nan 0.000 0.464 7 S N 3.017 118.794 115.700 0.127 0.000 2.546 7 S HA 0.623 5.093 4.470 0.000 0.000 0.272 7 S C -2.538 172.112 174.600 0.083 0.000 1.140 7 S CA -1.185 57.071 58.200 0.092 0.000 0.920 7 S CB 1.262 64.504 63.200 0.069 0.000 1.083 7 S HN 0.426 nan 8.310 nan 0.000 0.476 8 P HA 0.307 nan 4.420 nan 0.000 0.272 8 P C 0.405 177.751 177.300 0.076 0.000 1.240 8 P CA -0.375 62.756 63.100 0.051 0.000 0.791 8 P CB 0.804 32.519 31.700 0.023 0.000 0.978 9 A N 1.687 124.548 122.820 0.067 0.000 2.067 9 A HA 0.134 4.454 4.320 0.000 0.000 0.217 9 A C 1.235 178.870 177.584 0.085 0.000 1.156 9 A CA 0.762 52.845 52.037 0.075 0.000 0.683 9 A CB -0.420 18.614 19.000 0.057 0.000 0.808 9 A HN 0.548 nan 8.150 nan 0.000 0.455 10 I N -0.318 120.294 120.570 0.070 0.000 2.582 10 I HA 0.417 4.587 4.170 0.000 0.000 0.292 10 I C -1.573 174.568 176.117 0.040 0.000 1.066 10 I CA -0.782 60.562 61.300 0.073 0.000 1.053 10 I CB 2.225 40.263 38.000 0.063 0.000 1.241 10 I HN 0.005 nan 8.210 nan 0.000 0.421 11 L N 4.846 126.087 121.223 0.031 0.000 2.376 11 L HA 0.509 4.849 4.340 0.000 0.000 0.275 11 L C -0.606 176.250 176.870 -0.022 0.000 0.987 11 L CA 0.008 54.818 54.840 -0.050 0.000 0.828 11 L CB 1.911 43.849 42.059 -0.201 0.000 1.249 11 L HN 0.491 nan 8.230 nan 0.000 0.409 12 S N 3.419 119.108 115.700 -0.018 0.000 2.437 12 S HA 0.834 5.304 4.470 0.000 0.000 0.305 12 S C -0.788 173.800 174.600 -0.019 0.000 1.109 12 S CA -0.539 57.669 58.200 0.013 0.000 1.099 12 S CB 1.818 65.041 63.200 0.040 0.000 1.004 12 S HN 0.495 nan 8.310 nan 0.000 0.475 13 V N 2.481 122.386 119.914 -0.014 0.000 3.114 13 V HA 0.649 4.769 4.120 0.000 0.000 0.308 13 V C -0.595 175.486 176.094 -0.023 0.000 1.168 13 V CA -0.534 61.744 62.300 -0.038 0.000 1.015 13 V CB 2.552 34.327 31.823 -0.080 0.000 1.050 13 V HN 0.844 nan 8.190 nan 0.000 0.433 14 S N 4.439 120.119 115.700 -0.034 0.000 2.610 14 S HA 0.560 5.030 4.470 0.000 0.000 0.273 14 S C -2.660 171.912 174.600 -0.046 0.000 1.274 14 S CA -0.814 57.364 58.200 -0.037 0.000 1.023 14 S CB 1.332 64.512 63.200 -0.034 0.000 0.962 14 S HN 0.743 nan 8.310 nan 0.000 0.523 15 P HA 0.164 nan 4.420 nan 0.000 0.265 15 P C 0.932 178.202 177.300 -0.050 0.000 1.187 15 P CA 0.973 64.043 63.100 -0.050 0.000 0.766 15 P CB 0.184 31.852 31.700 -0.053 0.000 0.820 16 G N 0.798 109.566 108.800 -0.053 0.000 2.212 16 G HA2 -0.272 3.688 3.960 0.000 0.000 0.266 16 G HA3 -0.272 3.688 3.960 0.000 0.000 0.266 16 G C 0.332 175.194 174.900 -0.064 0.000 0.978 16 G CA 0.373 45.440 45.100 -0.056 0.000 0.632 16 G HN 0.621 nan 8.290 nan 0.000 0.537 17 E N 0.335 120.494 120.200 -0.068 0.000 2.318 17 E HA 0.612 4.962 4.350 0.000 0.000 0.265 17 E C 0.734 177.275 176.600 -0.099 0.000 1.069 17 E CA -0.938 55.417 56.400 -0.076 0.000 0.893 17 E CB 0.392 30.049 29.700 -0.071 0.000 1.076 17 E HN 0.385 nan 8.360 nan 0.000 0.414 18 R N 2.080 122.519 120.500 -0.102 0.000 2.390 18 R HA 0.451 4.791 4.340 0.000 0.000 0.291 18 R C -1.184 175.025 176.300 -0.150 0.000 1.070 18 R CA -0.461 55.565 56.100 -0.124 0.000 1.014 18 R CB 0.796 31.033 30.300 -0.105 0.000 1.007 18 R HN 0.369 nan 8.270 nan 0.000 0.466 19 V N 2.798 122.596 119.914 -0.193 0.000 2.914 19 V HA 0.553 4.673 4.120 0.000 0.000 0.314 19 V C -1.261 174.649 176.094 -0.307 0.000 1.084 19 V CA -0.388 61.748 62.300 -0.275 0.000 0.963 19 V CB 2.675 34.288 31.823 -0.349 0.000 1.025 19 V HN 0.899 nan 8.190 nan 0.000 0.432 20 S N 5.143 120.619 115.700 -0.372 0.000 2.594 20 S HA 0.695 5.165 4.470 0.000 0.000 0.296 20 S C -1.156 173.220 174.600 -0.372 0.000 1.124 20 S CA -0.268 57.764 58.200 -0.281 0.000 1.011 20 S CB 1.203 64.313 63.200 -0.150 0.000 1.016 20 S HN 0.517 nan 8.310 nan 0.000 0.485 21 F N 1.687 121.511 119.950 -0.211 0.000 2.399 21 F HA 0.611 5.138 4.527 0.000 0.000 0.334 21 F C 0.988 176.813 175.800 0.042 0.000 1.097 21 F CA -0.560 57.377 58.000 -0.106 0.000 1.076 21 F CB 1.396 40.288 39.000 -0.181 0.000 1.162 21 F HN 0.442 nan 8.300 nan 0.000 0.495 22 S N 1.700 117.596 115.700 0.328 0.000 2.509 22 S HA 0.650 5.120 4.470 0.000 0.000 0.297 22 S C -1.204 173.660 174.600 0.440 0.000 1.118 22 S CA -0.496 57.904 58.200 0.333 0.000 1.074 22 S CB 1.130 64.438 63.200 0.180 0.000 1.038 22 S HN 0.858 nan 8.310 nan 0.000 0.498 23 C N 4.066 123.630 119.300 0.439 0.000 2.522 23 C HA 0.854 5.314 4.460 0.000 0.000 0.344 23 C C -0.047 175.116 174.990 0.288 0.000 1.104 23 C CA -0.237 58.964 59.018 0.304 0.000 1.317 23 C CB -0.242 27.588 27.740 0.150 0.000 1.896 23 C HN 1.115 nan 8.230 nan 0.000 0.443 24 R N 3.570 124.183 120.500 0.187 0.000 2.338 24 R HA 0.890 5.230 4.340 0.000 0.000 0.317 24 R C 0.037 176.414 176.300 0.128 0.000 0.968 24 R CA 0.311 56.513 56.100 0.171 0.000 0.849 24 R CB 1.091 31.459 30.300 0.113 0.000 1.128 24 R HN 1.775 nan 8.270 nan 0.000 0.448 25 A N 1.282 124.198 122.820 0.161 0.000 2.310 25 A HA 0.491 4.811 4.320 0.000 0.000 0.299 25 A C 1.420 179.047 177.584 0.072 0.000 1.147 25 A CA 0.138 52.229 52.037 0.090 0.000 0.818 25 A CB 0.738 19.803 19.000 0.108 0.000 1.096 25 A HN 1.572 nan 8.150 nan 0.000 0.495 26 S N 0.799 116.524 115.700 0.041 0.000 2.507 26 S HA -0.007 4.463 4.470 0.000 0.000 0.235 26 S C 0.548 175.171 174.600 0.039 0.000 0.988 26 S CA 1.047 59.268 58.200 0.036 0.000 0.944 26 S CB -0.552 62.663 63.200 0.024 0.000 0.762 26 S HN 0.916 nan 8.310 nan 0.000 0.526 27 Q N -0.510 119.318 119.800 0.046 0.000 2.534 27 Q HA 0.560 4.900 4.340 0.000 0.000 0.290 27 Q C -1.087 174.953 176.000 0.067 0.000 0.991 27 Q CA -0.908 54.923 55.803 0.047 0.000 0.783 27 Q CB 1.033 29.794 28.738 0.038 0.000 1.470 27 Q HN -0.013 nan 8.270 nan 0.000 0.406 28 S N 0.814 116.552 115.700 0.065 0.000 2.537 28 S HA 0.217 4.687 4.470 0.000 0.000 0.286 28 S C 0.491 175.145 174.600 0.092 0.000 1.299 28 S CA -0.231 58.020 58.200 0.084 0.000 1.067 28 S CB -0.290 62.946 63.200 0.060 0.000 0.864 28 S HN 0.577 nan 8.310 nan 0.000 0.494 29 I N 2.543 123.197 120.570 0.139 0.000 3.621 29 I HA 0.498 4.668 4.170 0.000 0.000 0.325 29 I C 0.966 177.164 176.117 0.135 0.000 1.554 29 I CA -0.438 60.920 61.300 0.097 0.000 1.053 29 I CB -0.380 37.625 38.000 0.008 0.000 1.302 29 I HN 0.835 nan 8.210 nan 0.000 0.518 30 G N 3.055 111.953 108.800 0.164 0.000 2.629 30 G HA2 -0.410 3.550 3.960 0.000 0.000 0.313 30 G HA3 -0.410 3.550 3.960 0.000 0.000 0.313 30 G C 0.642 175.709 174.900 0.278 0.000 1.217 30 G CA 1.266 46.464 45.100 0.165 0.000 0.994 30 G HN 0.812 nan 8.290 nan 0.000 0.549 31 T N -2.820 111.876 114.554 0.236 0.000 3.288 31 T HA 0.445 4.795 4.350 0.000 0.000 0.293 31 T C -0.029 174.742 174.700 0.118 0.000 1.008 31 T CA 0.768 63.048 62.100 0.300 0.000 0.929 31 T CB 0.615 69.646 68.868 0.272 0.000 1.152 31 T HN 0.321 nan 8.240 nan 0.000 0.517 32 D N 2.024 122.406 120.400 -0.031 0.000 2.934 32 D HA 0.334 4.974 4.640 0.000 0.000 0.237 32 D C -0.477 175.355 176.300 -0.779 0.000 1.158 32 D CA -0.083 53.748 54.000 -0.281 0.000 0.971 32 D CB 0.062 40.788 40.800 -0.124 0.000 1.123 32 D HN 0.416 nan 8.370 nan 0.000 0.467 33 I N 0.868 120.859 120.570 -0.964 0.000 2.545 33 I HA 0.226 4.396 4.170 0.000 0.000 0.292 33 I C -1.019 174.425 176.117 -1.121 0.000 1.040 33 I CA -0.668 59.956 61.300 -1.127 0.000 1.068 33 I CB 1.520 38.731 38.000 -1.315 0.000 1.251 33 I HN 0.037 nan 8.210 nan 0.000 0.424 34 H N 4.587 123.325 119.070 -0.554 0.000 2.690 34 H HA 0.384 4.940 4.556 0.000 0.000 0.368 34 H C -1.695 173.338 175.328 -0.491 0.000 1.150 34 H CA -0.558 55.223 56.048 -0.444 0.000 1.174 34 H CB 1.226 30.722 29.762 -0.444 0.000 1.684 34 H HN 0.545 nan 8.280 nan 0.000 0.538 35 W N 1.661 122.813 121.300 -0.247 0.000 2.632 35 W HA 0.448 5.108 4.660 0.000 0.000 0.328 35 W C -0.880 175.398 176.519 -0.402 0.000 1.044 35 W CA -0.506 56.739 57.345 -0.167 0.000 1.225 35 W CB 1.017 30.444 29.460 -0.055 0.000 1.396 35 W HN 0.396 nan 8.180 nan 0.000 0.499 36 Y N 0.973 121.463 120.300 0.316 0.000 2.524 36 Y HA 0.404 4.954 4.550 0.000 0.000 0.344 36 Y C -0.064 175.902 175.900 0.110 0.000 1.012 36 Y CA -1.492 56.709 58.100 0.169 0.000 1.068 36 Y CB 1.967 40.504 38.460 0.128 0.000 1.249 36 Y HN 0.306 nan 8.280 nan 0.000 0.468 37 Q N 2.543 122.389 119.800 0.077 0.000 2.333 37 Q HA 0.383 4.723 4.340 0.000 0.000 0.267 37 Q C -1.531 174.391 176.000 -0.130 0.000 1.012 37 Q CA -0.868 54.783 55.803 -0.253 0.000 0.824 37 Q CB 1.861 30.401 28.738 -0.330 0.000 1.290 37 Q HN 0.829 nan 8.270 nan 0.000 0.449 38 Q N 4.493 124.198 119.800 -0.159 0.000 2.337 38 Q HA 0.361 4.701 4.340 0.000 0.000 0.264 38 Q C -1.131 174.817 176.000 -0.086 0.000 1.007 38 Q CA -0.492 55.275 55.803 -0.061 0.000 0.727 38 Q CB 1.261 30.022 28.738 0.038 0.000 1.256 38 Q HN 0.631 nan 8.270 nan 0.000 0.467 39 R N 1.056 121.510 120.500 -0.077 0.000 2.583 39 R HA 0.316 4.656 4.340 0.000 0.000 0.268 39 R C -0.151 176.132 176.300 -0.029 0.000 1.101 39 R CA -0.447 55.620 56.100 -0.054 0.000 1.180 39 R CB 0.593 30.868 30.300 -0.042 0.000 1.128 39 R HN 0.529 nan 8.270 nan 0.000 0.568 40 T N 3.072 117.615 114.554 -0.018 0.000 2.866 40 T HA -0.057 4.293 4.350 0.000 0.000 0.293 40 T C 0.706 175.397 174.700 -0.014 0.000 1.005 40 T CA 0.396 62.491 62.100 -0.008 0.000 1.162 40 T CB -0.117 68.747 68.868 -0.006 0.000 0.968 40 T HN 0.637 nan 8.240 nan 0.000 0.530 41 N N -0.013 118.680 118.700 -0.012 0.000 2.900 41 N HA -0.146 4.594 4.740 0.000 0.000 0.240 41 N C 0.550 176.044 175.510 -0.026 0.000 0.953 41 N CA 1.500 54.540 53.050 -0.017 0.000 0.950 41 N CB -1.213 37.265 38.487 -0.014 0.000 1.102 41 N HN 0.806 nan 8.380 nan 0.000 0.593 42 G N -0.274 108.508 108.800 -0.030 0.000 2.511 42 G HA2 0.589 4.549 3.960 0.000 0.000 0.316 42 G HA3 0.589 4.549 3.960 0.000 0.000 0.316 42 G C 0.125 174.996 174.900 -0.048 0.000 1.210 42 G CA 0.369 45.447 45.100 -0.036 0.000 0.969 42 G HN 0.266 nan 8.290 nan 0.000 0.492 43 S N -0.032 115.637 115.700 -0.051 0.000 2.687 43 S HA 0.657 5.127 4.470 0.000 0.000 0.283 43 S C -2.709 171.852 174.600 -0.065 0.000 1.170 43 S CA -1.183 56.976 58.200 -0.070 0.000 1.008 43 S CB 1.622 64.785 63.200 -0.063 0.000 1.026 43 S HN 0.334 nan 8.310 nan 0.000 0.541 44 P HA 0.236 nan 4.420 nan 0.000 0.267 44 P C -0.704 176.621 177.300 0.043 0.000 1.200 44 P CA -0.113 62.956 63.100 -0.052 0.000 0.772 44 P CB 0.328 31.910 31.700 -0.196 0.000 0.855 45 R N 3.025 123.593 120.500 0.113 0.000 2.532 45 R HA 0.388 4.728 4.340 0.000 0.000 0.297 45 R C -0.916 175.451 176.300 0.111 0.000 0.984 45 R CA -0.818 55.335 56.100 0.088 0.000 0.884 45 R CB 0.888 31.181 30.300 -0.011 0.000 1.182 45 R HN 0.461 nan 8.270 nan 0.000 0.442 46 L N 6.321 127.585 121.223 0.068 0.000 2.462 46 L HA 0.056 4.396 4.340 0.000 0.000 0.272 46 L C 0.130 176.892 176.870 -0.180 0.000 1.166 46 L CA 0.349 55.076 54.840 -0.189 0.000 0.880 46 L CB 0.718 42.685 42.059 -0.153 0.000 1.142 46 L HN 0.878 nan 8.230 nan 0.000 0.473 47 L N 5.578 126.671 121.223 -0.217 0.000 2.526 47 L HA 0.284 4.624 4.340 0.000 0.000 0.210 47 L C -0.113 176.697 176.870 -0.100 0.000 1.048 47 L CA 0.148 54.871 54.840 -0.195 0.000 0.852 47 L CB 0.583 42.502 42.059 -0.234 0.000 1.128 47 L HN 0.465 nan 8.230 nan 0.000 0.482 48 I N 0.891 121.442 120.570 -0.031 0.000 2.656 48 I HA 0.243 4.413 4.170 0.000 0.000 0.292 48 I C -0.787 175.377 176.117 0.079 0.000 1.144 48 I CA -0.485 60.857 61.300 0.069 0.000 1.038 48 I CB 2.048 40.147 38.000 0.165 0.000 1.244 48 I HN 0.140 nan 8.210 nan 0.000 0.420 49 K N 4.102 124.565 120.400 0.105 0.000 2.267 49 K HA 0.570 4.890 4.320 0.000 0.000 0.246 49 K C -1.014 175.760 176.600 0.290 0.000 0.954 49 K CA -0.635 55.751 56.287 0.164 0.000 0.824 49 K CB 1.514 34.031 32.500 0.028 0.000 1.167 49 K HN 0.346 nan 8.250 nan 0.000 0.431 50 Y N 0.894 121.392 120.300 0.328 0.000 3.168 50 Y HA -0.342 4.208 4.550 0.000 0.000 0.207 50 Y C 1.068 177.020 175.900 0.087 0.000 1.280 50 Y CA 1.143 59.300 58.100 0.095 0.000 1.235 50 Y CB -2.330 36.202 38.460 0.120 0.000 1.370 50 Y HN 1.067 nan 8.280 nan 0.000 0.537 51 A N -1.595 121.320 122.820 0.158 0.000 3.292 51 A HA -0.388 3.932 4.320 0.000 0.000 0.241 51 A C 1.690 179.451 177.584 0.296 0.000 0.569 51 A CA 2.853 55.069 52.037 0.298 0.000 1.149 51 A CB -2.003 17.237 19.000 0.400 0.000 1.321 51 A HN 1.747 nan 8.150 nan 0.000 0.679 52 S N -1.496 114.342 115.700 0.230 0.000 2.800 52 S HA 0.354 4.824 4.470 0.000 0.000 0.266 52 S C -0.225 174.457 174.600 0.137 0.000 1.029 52 S CA 0.483 58.783 58.200 0.167 0.000 1.302 52 S CB 0.059 63.341 63.200 0.136 0.000 1.212 52 S HN 0.612 nan 8.310 nan 0.000 0.683 53 E N 3.459 123.755 120.200 0.160 0.000 2.223 53 E HA 0.357 4.707 4.350 0.000 0.000 0.282 53 E C -0.062 176.598 176.600 0.099 0.000 1.046 53 E CA -0.271 56.205 56.400 0.127 0.000 0.857 53 E CB 1.117 30.909 29.700 0.153 0.000 1.055 53 E HN 0.583 nan 8.360 nan 0.000 0.409 54 S N 3.578 119.323 115.700 0.074 0.000 2.572 54 S HA 0.192 4.662 4.470 0.000 0.000 0.279 54 S C 0.275 174.900 174.600 0.041 0.000 1.341 54 S CA -0.601 57.633 58.200 0.057 0.000 1.043 54 S CB 0.656 63.888 63.200 0.054 0.000 0.887 54 S HN 0.317 nan 8.310 nan 0.000 0.516 55 I N 2.503 123.085 120.570 0.019 0.000 2.441 55 I HA 0.283 4.453 4.170 0.000 0.000 0.295 55 I C 0.747 176.866 176.117 0.004 0.000 0.994 55 I CA -0.516 60.786 61.300 0.003 0.000 1.144 55 I CB 1.388 39.371 38.000 -0.029 0.000 1.314 55 I HN 0.962 nan 8.210 nan 0.000 0.445 56 S N 3.276 118.981 115.700 0.008 0.000 2.549 56 S HA 0.472 4.942 4.470 0.000 0.000 0.283 56 S C 1.015 175.617 174.600 0.003 0.000 1.320 56 S CA 0.338 58.544 58.200 0.010 0.000 1.058 56 S CB 1.083 64.290 63.200 0.011 0.000 0.882 56 S HN 1.294 nan 8.310 nan 0.000 0.498 57 G N 1.897 110.702 108.800 0.008 0.000 2.195 57 G HA2 -0.172 3.788 3.960 0.000 0.000 0.224 57 G HA3 -0.172 3.788 3.960 0.000 0.000 0.224 57 G C -0.081 174.819 174.900 0.000 0.000 0.990 57 G CA -0.063 45.040 45.100 0.004 0.000 0.639 57 G HN 0.683 nan 8.290 nan 0.000 0.514 58 I N 1.895 122.465 120.570 -0.000 0.000 2.359 58 I HA 0.387 4.557 4.170 0.000 0.000 0.294 58 I C -1.796 174.370 176.117 0.081 0.000 0.987 58 I CA -2.868 58.427 61.300 -0.008 0.000 1.225 58 I CB 0.712 38.670 38.000 -0.070 0.000 1.366 58 I HN -0.145 nan 8.210 nan 0.000 0.466 59 P HA 0.022 nan 4.420 nan 0.000 0.265 59 P C 0.887 178.323 177.300 0.227 0.000 1.187 59 P CA 0.077 63.303 63.100 0.210 0.000 0.766 59 P CB 0.507 32.381 31.700 0.291 0.000 0.820 60 S N 2.746 118.519 115.700 0.122 0.000 2.507 60 S HA -0.164 4.306 4.470 0.000 0.000 0.235 60 S C 1.323 175.956 174.600 0.056 0.000 0.988 60 S CA 0.369 58.620 58.200 0.085 0.000 0.944 60 S CB -0.586 62.641 63.200 0.045 0.000 0.762 60 S HN 0.565 nan 8.310 nan 0.000 0.526 61 R N -0.281 120.232 120.500 0.022 0.000 2.323 61 R HA 0.217 4.557 4.340 0.000 0.000 0.198 61 R C -0.720 175.437 176.300 -0.238 0.000 0.988 61 R CA 0.033 56.060 56.100 -0.122 0.000 1.041 61 R CB -0.471 29.711 30.300 -0.196 0.000 0.926 61 R HN 0.402 nan 8.270 nan 0.000 0.476 62 F N 2.053 121.990 119.950 -0.021 0.000 2.415 62 F HA 0.307 4.834 4.527 0.000 0.000 0.348 62 F C 0.417 176.189 175.800 -0.048 0.000 1.119 62 F CA -0.279 57.696 58.000 -0.042 0.000 1.069 62 F CB 1.753 40.737 39.000 -0.026 0.000 1.124 62 F HN 0.068 nan 8.300 nan 0.000 0.472 63 S N 1.666 117.413 115.700 0.079 0.000 2.607 63 S HA 0.960 5.430 4.470 0.000 0.000 0.273 63 S C -0.717 173.873 174.600 -0.016 0.000 1.148 63 S CA -0.833 57.390 58.200 0.039 0.000 0.833 63 S CB 1.837 65.045 63.200 0.013 0.000 1.130 63 S HN 0.883 nan 8.310 nan 0.000 0.470 64 G N 0.044 108.855 108.800 0.019 0.000 2.619 64 G HA2 0.767 4.727 3.960 0.000 0.000 0.296 64 G HA3 0.767 4.727 3.960 0.000 0.000 0.296 64 G C -0.825 174.133 174.900 0.096 0.000 1.334 64 G CA -0.366 44.751 45.100 0.029 0.000 0.934 64 G HN 1.654 nan 8.290 nan 0.000 0.476 65 S N -1.096 114.684 115.700 0.133 0.000 2.625 65 S HA 0.955 5.425 4.470 0.000 0.000 0.271 65 S C -0.068 174.612 174.600 0.134 0.000 1.161 65 S CA 0.121 58.390 58.200 0.114 0.000 0.820 65 S CB 1.635 64.863 63.200 0.045 0.000 1.137 65 S HN 2.722 nan 8.310 nan 0.000 0.470 66 G N -0.030 108.784 108.800 0.024 0.000 2.497 66 G HA2 0.456 4.416 3.960 0.000 0.000 0.686 66 G HA3 0.456 4.416 3.960 0.000 0.000 0.686 66 G C -0.548 174.193 174.900 -0.266 0.000 1.288 66 G CA 0.088 45.075 45.100 -0.189 0.000 0.899 66 G HN 2.442 nan 8.290 nan 0.000 0.608 67 S N -0.851 114.519 115.700 -0.551 0.000 2.595 67 S HA 0.983 5.453 4.470 0.000 0.000 0.270 67 S C 0.978 175.349 174.600 -0.383 0.000 1.145 67 S CA 0.741 58.759 58.200 -0.305 0.000 0.825 67 S CB 1.322 64.491 63.200 -0.052 0.000 1.107 67 S HN 3.173 nan 8.310 nan 0.000 0.461 68 G N 1.517 110.283 108.800 -0.056 0.000 3.127 68 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 68 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 68 G C 0.845 175.801 174.900 0.093 0.000 1.491 68 G CA 1.284 46.385 45.100 0.000 0.000 1.029 68 G HN 2.299 nan 8.290 nan 0.000 0.582 69 T N -2.421 112.112 114.554 -0.034 0.000 2.986 69 T HA 0.404 4.754 4.350 0.000 0.000 0.264 69 T C -0.039 174.695 174.700 0.058 0.000 0.964 69 T CA 1.041 63.214 62.100 0.120 0.000 0.895 69 T CB 0.734 69.643 68.868 0.069 0.000 1.163 69 T HN 0.472 nan 8.240 nan 0.000 0.517 70 D N 1.152 121.367 120.400 -0.309 0.000 2.408 70 D HA 0.538 5.178 4.640 0.000 0.000 0.243 70 D C -1.382 174.569 176.300 -0.581 0.000 1.075 70 D CA -0.229 53.630 54.000 -0.234 0.000 0.832 70 D CB 1.522 42.241 40.800 -0.135 0.000 1.162 70 D HN 0.223 nan 8.370 nan 0.000 0.515 71 F N 0.171 120.205 119.950 0.140 0.000 2.577 71 F HA 0.447 4.974 4.527 0.000 0.000 0.318 71 F C 0.505 176.505 175.800 0.334 0.000 1.065 71 F CA -0.620 57.520 58.000 0.232 0.000 0.929 71 F CB 2.310 41.467 39.000 0.262 0.000 1.237 71 F HN -0.090 nan 8.300 nan 0.000 0.468 72 T N 2.951 117.769 114.554 0.439 0.000 2.916 72 T HA 0.540 4.890 4.350 0.000 0.000 0.298 72 T C -1.681 172.984 174.700 -0.058 0.000 1.031 72 T CA -0.464 61.764 62.100 0.214 0.000 0.993 72 T CB 1.808 70.722 68.868 0.076 0.000 1.045 72 T HN 0.457 nan 8.240 nan 0.000 0.454 73 L N 2.785 123.723 121.223 -0.474 0.000 2.296 73 L HA 0.779 5.119 4.340 0.000 0.000 0.286 73 L C -0.513 176.201 176.870 -0.259 0.000 1.023 73 L CA 0.162 54.518 54.840 -0.806 0.000 0.812 73 L CB 1.378 42.376 42.059 -1.769 0.000 1.223 73 L HN 0.594 nan 8.230 nan 0.000 0.421 74 S N 5.416 121.011 115.700 -0.176 0.000 2.536 74 S HA 0.728 5.198 4.470 0.000 0.000 0.298 74 S C -0.650 173.852 174.600 -0.162 0.000 1.083 74 S CA -0.471 57.655 58.200 -0.123 0.000 0.995 74 S CB 1.455 64.590 63.200 -0.109 0.000 1.058 74 S HN 0.521 nan 8.310 nan 0.000 0.488 75 I N 2.905 123.344 120.570 -0.218 0.000 2.439 75 I HA 0.328 4.498 4.170 0.000 0.000 0.285 75 I C -0.952 175.000 176.117 -0.275 0.000 1.021 75 I CA -0.754 60.311 61.300 -0.392 0.000 1.091 75 I CB 1.735 39.467 38.000 -0.446 0.000 1.242 75 I HN 0.464 nan 8.210 nan 0.000 0.439 76 N N 3.539 122.089 118.700 -0.250 0.000 2.472 76 N HA 0.202 4.942 4.740 0.000 0.000 0.277 76 N C 0.093 175.506 175.510 -0.161 0.000 1.081 76 N CA 0.156 53.107 53.050 -0.166 0.000 0.973 76 N CB 1.128 39.542 38.487 -0.122 0.000 1.105 76 N HN 0.599 nan 8.380 nan 0.000 0.470 77 S N 0.651 116.277 115.700 -0.124 0.000 3.477 77 S HA -0.148 4.322 4.470 0.000 0.000 0.426 77 S C -0.202 174.330 174.600 -0.114 0.000 0.874 77 S CA -0.383 57.757 58.200 -0.101 0.000 1.341 77 S CB -1.073 62.080 63.200 -0.080 0.000 0.917 77 S HN 0.358 nan 8.310 nan 0.000 0.607 78 V N 4.516 124.361 119.914 -0.115 0.000 2.763 78 V HA 0.329 4.449 4.120 0.000 0.000 0.306 78 V C 0.742 176.802 176.094 -0.056 0.000 1.059 78 V CA 1.038 63.278 62.300 -0.100 0.000 1.138 78 V CB 0.822 32.596 31.823 -0.081 0.000 0.940 78 V HN 0.819 nan 8.190 nan 0.000 0.489 79 E N 2.249 122.432 120.200 -0.029 0.000 2.392 79 E HA 0.481 4.831 4.350 0.000 0.000 0.269 79 E C 0.486 177.099 176.600 0.020 0.000 0.924 79 E CA -0.634 55.761 56.400 -0.009 0.000 0.784 79 E CB 1.594 31.290 29.700 -0.007 0.000 1.292 79 E HN 0.249 nan 8.360 nan 0.000 0.447 80 S N 0.568 116.273 115.700 0.008 0.000 2.389 80 S HA -0.307 4.163 4.470 0.000 0.000 0.231 80 S C 1.495 176.117 174.600 0.037 0.000 1.052 80 S CA 2.255 60.462 58.200 0.011 0.000 1.053 80 S CB -0.611 62.582 63.200 -0.011 0.000 0.886 80 S HN 0.741 nan 8.310 nan 0.000 0.456 81 E N 0.885 121.115 120.200 0.050 0.000 2.409 81 E HA -0.132 4.218 4.350 0.000 0.000 0.198 81 E C 0.517 177.196 176.600 0.130 0.000 1.024 81 E CA 1.077 57.519 56.400 0.071 0.000 0.861 81 E CB -0.202 29.540 29.700 0.069 0.000 0.788 81 E HN 0.421 nan 8.360 nan 0.000 0.521 82 D N 1.057 121.560 120.400 0.172 0.000 2.355 82 D HA 0.077 4.717 4.640 0.000 0.000 0.218 82 D C 0.539 177.027 176.300 0.313 0.000 1.004 82 D CA 0.183 54.368 54.000 0.309 0.000 0.880 82 D CB 0.121 41.087 40.800 0.277 0.000 0.911 82 D HN 0.300 nan 8.370 nan 0.000 0.528 83 I N 1.555 122.234 120.570 0.181 0.000 2.664 83 I HA 0.148 4.318 4.170 0.000 0.000 0.284 83 I C 0.677 176.866 176.117 0.120 0.000 1.154 83 I CA 0.237 61.630 61.300 0.155 0.000 1.402 83 I CB 0.170 38.208 38.000 0.064 0.000 1.395 83 I HN -0.051 nan 8.210 nan 0.000 0.545 84 A N 5.884 128.793 122.820 0.149 0.000 2.375 84 A HA 0.376 4.696 4.320 0.000 0.000 0.299 84 A C -1.443 176.124 177.584 -0.028 0.000 1.044 84 A CA -0.839 51.189 52.037 -0.015 0.000 0.585 84 A CB 0.686 19.572 19.000 -0.191 0.000 1.438 84 A HN 0.653 nan 8.150 nan 0.000 0.574 85 N N -0.544 118.053 118.700 -0.172 0.000 2.443 85 N HA 0.626 5.366 4.740 0.000 0.000 0.295 85 N C -1.879 173.378 175.510 -0.422 0.000 1.076 85 N CA -0.058 52.896 53.050 -0.161 0.000 0.919 85 N CB 1.065 39.496 38.487 -0.094 0.000 1.176 85 N HN 0.476 nan 8.380 nan 0.000 0.487 86 Y N 1.571 121.732 120.300 -0.233 0.000 2.376 86 Y HA 0.383 4.933 4.550 0.000 0.000 0.340 86 Y C -0.920 174.881 175.900 -0.165 0.000 0.965 86 Y CA -0.646 57.355 58.100 -0.164 0.000 1.078 86 Y CB 0.935 39.113 38.460 -0.470 0.000 1.193 86 Y HN 0.431 nan 8.280 nan 0.000 0.452 87 Y N 1.553 122.038 120.300 0.308 0.000 2.485 87 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 87 Y C 0.088 176.092 175.900 0.172 0.000 0.998 87 Y CA -1.428 56.816 58.100 0.239 0.000 1.059 87 Y CB 1.494 40.053 38.460 0.165 0.000 1.234 87 Y HN 0.734 nan 8.280 nan 0.000 0.461 88 C N 1.408 120.711 119.300 0.005 0.000 2.399 88 C HA 0.845 5.305 4.460 0.000 0.000 0.348 88 C C -0.741 174.143 174.990 -0.177 0.000 1.183 88 C CA -0.652 58.049 59.018 -0.529 0.000 2.023 88 C CB 1.544 28.598 27.740 -1.143 0.000 2.361 88 C HN 0.859 nan 8.230 nan 0.000 0.521 89 Q N 1.515 121.120 119.800 -0.324 0.000 2.309 89 Q HA 0.469 4.809 4.340 0.000 0.000 0.273 89 Q C -1.652 174.039 176.000 -0.516 0.000 1.040 89 Q CA 0.013 55.583 55.803 -0.388 0.000 0.834 89 Q CB 2.445 30.998 28.738 -0.309 0.000 1.345 89 Q HN 1.014 nan 8.270 nan 0.000 0.414 90 Q N 0.653 120.143 119.800 -0.517 0.000 2.306 90 Q HA 0.629 4.969 4.340 0.000 0.000 0.265 90 Q C -0.556 175.123 176.000 -0.536 0.000 1.022 90 Q CA -0.394 55.097 55.803 -0.521 0.000 0.853 90 Q CB 1.906 30.414 28.738 -0.384 0.000 1.327 90 Q HN 0.525 nan 8.270 nan 0.000 0.449 91 S N 0.441 115.822 115.700 -0.532 0.000 2.952 91 S HA 0.177 4.647 4.470 0.000 0.000 0.251 91 S C 0.373 174.899 174.600 -0.124 0.000 1.021 91 S CA -0.112 57.725 58.200 -0.605 0.000 1.067 91 S CB -0.250 62.462 63.200 -0.814 0.000 1.002 91 S HN 0.680 nan 8.310 nan 0.000 0.574 92 N N 2.085 120.735 118.700 -0.083 0.000 2.171 92 N HA 0.091 4.831 4.740 0.000 0.000 0.184 92 N C 0.414 175.986 175.510 0.104 0.000 1.021 92 N CA 0.934 53.998 53.050 0.023 0.000 0.854 92 N CB 0.195 38.679 38.487 -0.006 0.000 0.994 92 N HN 0.413 nan 8.380 nan 0.000 0.426 93 R N -1.407 119.160 120.500 0.113 0.000 2.795 93 R HA 0.217 4.557 4.340 0.000 0.000 0.275 93 R C -1.589 174.841 176.300 0.216 0.000 0.981 93 R CA -0.888 55.309 56.100 0.162 0.000 0.917 93 R CB 1.254 31.618 30.300 0.107 0.000 1.202 93 R HN 0.130 nan 8.270 nan 0.000 0.469 94 W N 5.274 126.617 121.300 0.072 0.000 2.272 94 W HA 0.284 4.944 4.660 0.000 0.000 0.318 94 W C -1.755 174.764 176.519 -0.000 0.000 1.255 94 W CA -0.935 56.416 57.345 0.010 0.000 1.200 94 W CB 0.711 30.139 29.460 -0.054 0.000 1.170 94 W HN 0.374 nan 8.180 nan 0.000 0.549 95 P HA 0.266 nan 4.420 nan 0.000 0.282 95 P C -0.817 176.156 177.300 -0.544 0.000 1.259 95 P CA -0.370 61.819 63.100 -1.519 0.000 0.826 95 P CB 0.931 31.578 31.700 -1.754 0.000 1.064 96 F N 0.642 120.227 119.950 -0.608 0.000 2.553 96 F HA 0.147 4.674 4.527 0.000 0.000 0.356 96 F C 1.430 176.956 175.800 -0.455 0.000 1.142 96 F CA 0.225 57.966 58.000 -0.432 0.000 1.322 96 F CB 0.684 39.452 39.000 -0.388 0.000 1.126 96 F HN 0.350 nan 8.300 nan 0.000 0.599 97 T N -0.427 113.961 114.554 -0.276 0.000 2.883 97 T HA 0.622 4.972 4.350 0.000 0.000 0.301 97 T C -1.062 173.375 174.700 -0.437 0.000 1.158 97 T CA -0.894 61.037 62.100 -0.281 0.000 1.007 97 T CB 1.899 70.676 68.868 -0.152 0.000 1.186 97 T HN 0.246 nan 8.240 nan 0.000 0.499 98 F N 0.054 119.948 119.950 -0.092 0.000 2.523 98 F HA 0.741 5.269 4.527 0.000 0.000 0.329 98 F C 1.143 176.927 175.800 -0.026 0.000 1.061 98 F CA -0.474 57.480 58.000 -0.077 0.000 0.967 98 F CB 1.826 40.765 39.000 -0.102 0.000 1.218 98 F HN 1.027 nan 8.300 nan 0.000 0.480 99 G N -0.351 108.587 108.800 0.230 0.000 2.528 99 G HA2 0.364 4.324 3.960 0.000 0.000 0.289 99 G HA3 0.364 4.324 3.960 0.000 0.000 0.289 99 G C 0.543 175.593 174.900 0.250 0.000 1.192 99 G CA -0.155 45.038 45.100 0.154 0.000 0.921 99 G HN 0.726 nan 8.290 nan 0.000 0.512 100 S N -1.039 114.759 115.700 0.164 0.000 2.515 100 S HA 0.359 4.829 4.470 0.000 0.000 0.231 100 S C 1.279 175.936 174.600 0.096 0.000 0.987 100 S CA 0.636 58.931 58.200 0.159 0.000 0.936 100 S CB -0.619 62.640 63.200 0.099 0.000 0.766 100 S HN 2.396 nan 8.310 nan 0.000 0.528 101 G N -0.331 108.452 108.800 -0.029 0.000 2.721 101 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 101 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 101 G C -0.632 174.190 174.900 -0.129 0.000 1.236 101 G CA -0.504 44.342 45.100 -0.424 0.000 0.786 101 G HN 0.493 nan 8.290 nan 0.000 0.616 102 T N 1.967 116.506 114.554 -0.024 0.000 2.848 102 T HA 0.566 4.916 4.350 0.000 0.000 0.285 102 T C 0.199 175.052 174.700 0.255 0.000 0.995 102 T CA -0.599 61.617 62.100 0.194 0.000 0.970 102 T CB 1.775 70.911 68.868 0.447 0.000 0.976 102 T HN 0.743 nan 8.240 nan 0.000 0.441 103 K N 3.132 123.661 120.400 0.214 0.000 2.227 103 K HA 0.525 4.845 4.320 0.000 0.000 0.280 103 K C -0.764 176.022 176.600 0.310 0.000 1.041 103 K CA -0.795 55.629 56.287 0.229 0.000 0.905 103 K CB 0.640 33.219 32.500 0.131 0.000 1.068 103 K HN 0.344 nan 8.250 nan 0.000 0.470 104 L N 3.600 125.067 121.223 0.407 0.000 2.292 104 L HA 0.363 4.703 4.340 0.000 0.000 0.284 104 L C -0.832 176.165 176.870 0.212 0.000 1.065 104 L CA 0.344 55.391 54.840 0.345 0.000 0.806 104 L CB 1.217 43.580 42.059 0.507 0.000 1.175 104 L HN 0.805 nan 8.230 nan 0.000 0.431 105 E N 4.814 125.101 120.200 0.144 0.000 2.256 105 E HA 0.478 4.828 4.350 0.000 0.000 0.268 105 E C -1.470 175.197 176.600 0.111 0.000 0.877 105 E CA -0.627 55.856 56.400 0.138 0.000 0.757 105 E CB 1.466 31.256 29.700 0.149 0.000 1.183 105 E HN 0.661 nan 8.360 nan 0.000 0.418 106 I N 3.456 124.095 120.570 0.114 0.000 2.460 106 I HA 0.309 4.479 4.170 0.000 0.000 0.298 106 I C -0.181 175.992 176.117 0.094 0.000 0.989 106 I CA -0.832 60.509 61.300 0.067 0.000 1.173 106 I CB 1.651 39.661 38.000 0.018 0.000 1.338 106 I HN 0.320 nan 8.210 nan 0.000 0.456 107 K N 6.653 127.075 120.400 0.036 0.000 2.354 107 K HA 0.336 4.656 4.320 0.000 0.000 0.257 107 K C -0.383 176.105 176.600 -0.187 0.000 1.062 107 K CA -0.585 55.716 56.287 0.024 0.000 0.971 107 K CB 0.907 33.462 32.500 0.092 0.000 1.305 107 K HN 0.562 nan 8.250 nan 0.000 0.449 108 R N 0.721 120.891 120.500 -0.551 0.000 2.602 108 R HA 0.660 5.000 4.340 0.000 0.000 0.237 108 R C -0.197 175.821 176.300 -0.470 0.000 1.219 108 R CA -0.886 54.930 56.100 -0.472 0.000 1.121 108 R CB 0.439 30.469 30.300 -0.450 0.000 1.408 108 R HN 0.300 nan 8.270 nan 0.000 0.559 109 A N 0.948 123.630 122.820 -0.230 0.000 2.425 109 A HA 0.134 4.454 4.320 0.000 0.000 0.242 109 A C -0.631 176.963 177.584 0.017 0.000 1.077 109 A CA -0.379 51.615 52.037 -0.071 0.000 0.781 109 A CB -0.101 18.884 19.000 -0.024 0.000 1.020 109 A HN 0.734 nan 8.150 nan 0.000 0.494 110 D N 0.217 120.722 120.400 0.176 0.000 2.423 110 D HA 0.469 5.109 4.640 0.000 0.000 0.238 110 D C 0.076 176.523 176.300 0.245 0.000 1.142 110 D CA 1.399 55.597 54.000 0.331 0.000 0.884 110 D CB 0.949 41.914 40.800 0.276 0.000 1.199 110 D HN 0.771 nan 8.370 nan 0.000 0.438 111 A N 0.812 123.814 122.820 0.304 0.000 2.427 111 A HA 0.684 5.004 4.320 0.000 0.000 0.298 111 A C -0.560 177.087 177.584 0.106 0.000 1.036 111 A CA -0.713 51.434 52.037 0.184 0.000 0.701 111 A CB 1.429 20.530 19.000 0.168 0.000 1.250 111 A HN 0.550 nan 8.150 nan 0.000 0.412 112 A N 3.787 126.631 122.820 0.040 0.000 2.371 112 A HA 0.718 5.038 4.320 0.000 0.000 0.257 112 A C -2.145 175.415 177.584 -0.041 0.000 1.089 112 A CA -1.281 50.713 52.037 -0.072 0.000 0.794 112 A CB -0.274 18.724 19.000 -0.003 0.000 1.029 112 A HN 0.620 nan 8.150 nan 0.000 0.488 113 P HA 0.166 nan 4.420 nan 0.000 0.275 113 P C -0.527 176.808 177.300 0.058 0.000 1.228 113 P CA 0.082 63.221 63.100 0.064 0.000 0.786 113 P CB 0.701 32.370 31.700 -0.051 0.000 0.927 114 T N 2.126 116.745 114.554 0.108 0.000 2.753 114 T HA 0.301 4.651 4.350 0.000 0.000 0.297 114 T C 0.191 174.954 174.700 0.105 0.000 0.981 114 T CA -0.317 61.833 62.100 0.084 0.000 0.956 114 T CB 0.276 69.197 68.868 0.088 0.000 0.936 114 T HN 0.097 nan 8.240 nan 0.000 0.463 115 V N 3.352 123.303 119.914 0.061 0.000 2.539 115 V HA 0.654 4.774 4.120 0.000 0.000 0.292 115 V C 0.165 176.281 176.094 0.036 0.000 1.045 115 V CA -0.639 61.694 62.300 0.055 0.000 0.945 115 V CB 1.788 33.602 31.823 -0.015 0.000 0.993 115 V HN 0.907 nan 8.190 nan 0.000 0.464 116 S N 4.187 119.918 115.700 0.052 0.000 2.619 116 S HA 0.615 5.086 4.470 0.000 0.000 0.280 116 S C -0.751 173.696 174.600 -0.256 0.000 1.150 116 S CA -0.362 57.772 58.200 -0.109 0.000 0.978 116 S CB 1.728 64.953 63.200 0.041 0.000 1.041 116 S HN 0.693 nan 8.310 nan 0.000 0.485 117 I N 3.045 123.364 120.570 -0.418 0.000 2.493 117 I HA 0.672 4.842 4.170 0.000 0.000 0.298 117 I C -1.838 173.952 176.117 -0.545 0.000 0.998 117 I CA -1.049 60.102 61.300 -0.249 0.000 1.137 117 I CB 0.847 38.854 38.000 0.012 0.000 1.310 117 I HN 0.551 nan 8.210 nan 0.000 0.445 118 F N 6.761 126.707 119.950 -0.007 0.000 2.518 118 F HA 0.535 5.062 4.527 0.000 0.000 0.323 118 F C -2.365 173.316 175.800 -0.199 0.000 1.129 118 F CA -2.382 55.541 58.000 -0.129 0.000 0.920 118 F CB 1.332 40.231 39.000 -0.169 0.000 1.160 118 F HN 0.249 nan 8.300 nan 0.000 0.440 119 P HA 0.171 nan 4.420 nan 0.000 0.274 119 P C -2.378 174.748 177.300 -0.290 0.000 1.231 119 P CA -1.008 61.707 63.100 -0.643 0.000 0.790 119 P CB 0.071 31.141 31.700 -1.050 0.000 0.951 120 P HA -0.028 nan 4.420 nan 0.000 0.269 120 P C -0.306 176.873 177.300 -0.202 0.000 1.217 120 P CA 0.195 63.114 63.100 -0.303 0.000 0.783 120 P CB 0.331 31.715 31.700 -0.527 0.000 0.898 121 S N 0.084 115.694 115.700 -0.149 0.000 2.632 121 S HA 0.203 4.673 4.470 0.000 0.000 0.271 121 S C 1.415 175.971 174.600 -0.074 0.000 1.260 121 S CA -0.445 57.697 58.200 -0.096 0.000 1.010 121 S CB 0.672 63.825 63.200 -0.079 0.000 0.965 121 S HN 0.392 nan 8.310 nan 0.000 0.534 122 S N 1.589 117.261 115.700 -0.046 0.000 2.353 122 S HA -0.150 4.320 4.470 0.000 0.000 0.222 122 S C 1.730 176.313 174.600 -0.028 0.000 1.035 122 S CA 1.872 60.057 58.200 -0.025 0.000 1.025 122 S CB -0.731 62.460 63.200 -0.015 0.000 0.902 122 S HN 0.867 nan 8.310 nan 0.000 0.440 123 E N 1.362 121.543 120.200 -0.032 0.000 2.097 123 E HA -0.214 4.136 4.350 0.000 0.000 0.196 123 E C 2.140 178.718 176.600 -0.038 0.000 1.000 123 E CA 1.304 57.686 56.400 -0.031 0.000 0.804 123 E CB -0.268 29.413 29.700 -0.032 0.000 0.740 123 E HN 0.625 nan 8.360 nan 0.000 0.454 124 Q N 0.416 120.183 119.800 -0.055 0.000 2.016 124 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 124 Q C 2.175 178.140 176.000 -0.060 0.000 0.978 124 Q CA 1.035 56.798 55.803 -0.066 0.000 0.833 124 Q CB -0.130 28.549 28.738 -0.097 0.000 0.895 124 Q HN 0.297 nan 8.270 nan 0.000 0.427 125 L N 0.416 121.601 121.223 -0.062 0.000 2.089 125 L HA -0.238 4.102 4.340 0.000 0.000 0.213 125 L C 2.401 179.266 176.870 -0.008 0.000 1.079 125 L CA 1.696 56.517 54.840 -0.032 0.000 0.758 125 L CB -0.684 41.375 42.059 -0.000 0.000 0.891 125 L HN 0.317 nan 8.230 nan 0.000 0.433 126 T N -1.372 113.176 114.554 -0.010 0.000 2.946 126 T HA -0.128 4.222 4.350 0.000 0.000 0.271 126 T C 1.841 176.537 174.700 -0.007 0.000 1.104 126 T CA 1.345 63.443 62.100 -0.004 0.000 1.114 126 T CB -0.084 68.779 68.868 -0.007 0.000 0.867 126 T HN 0.289 nan 8.240 nan 0.000 0.513 127 S N -0.169 115.522 115.700 -0.015 0.000 2.575 127 S HA 0.370 4.840 4.470 0.000 0.000 0.215 127 S C 1.637 176.231 174.600 -0.011 0.000 0.966 127 S CA 0.352 58.542 58.200 -0.015 0.000 0.911 127 S CB 0.259 63.444 63.200 -0.025 0.000 0.780 127 S HN 0.703 nan 8.310 nan 0.000 0.514 128 G N 1.027 109.824 108.800 -0.005 0.000 2.149 128 G HA2 -0.077 3.883 3.960 0.000 0.000 0.235 128 G HA3 -0.077 3.883 3.960 0.000 0.000 0.235 128 G C 0.094 174.992 174.900 -0.004 0.000 1.018 128 G CA -0.212 44.891 45.100 0.005 0.000 0.728 128 G HN 0.853 nan 8.290 nan 0.000 0.508 129 G N -1.383 107.401 108.800 -0.026 0.000 2.612 129 G HA2 0.974 4.934 3.960 0.000 0.000 0.298 129 G HA3 0.974 4.934 3.960 0.000 0.000 0.298 129 G C -0.641 174.194 174.900 -0.108 0.000 1.336 129 G CA 0.028 45.097 45.100 -0.052 0.000 0.953 129 G HN 1.753 nan 8.290 nan 0.000 0.482 130 A N 0.631 123.356 122.820 -0.157 0.000 2.442 130 A HA 0.769 5.089 4.320 0.000 0.000 0.284 130 A C -0.479 176.922 177.584 -0.305 0.000 1.058 130 A CA -0.493 51.348 52.037 -0.327 0.000 0.738 130 A CB 1.486 20.148 19.000 -0.564 0.000 1.242 130 A HN 0.878 nan 8.150 nan 0.000 0.421 131 S N 1.082 116.611 115.700 -0.286 0.000 2.478 131 S HA 0.562 5.032 4.470 0.000 0.000 0.312 131 S C -0.316 174.152 174.600 -0.220 0.000 1.094 131 S CA -0.501 57.562 58.200 -0.229 0.000 1.081 131 S CB 1.493 64.597 63.200 -0.161 0.000 1.007 131 S HN 0.673 nan 8.310 nan 0.000 0.475 132 V N 4.038 123.832 119.914 -0.201 0.000 2.383 132 V HA 0.430 4.550 4.120 0.000 0.000 0.275 132 V C -0.107 176.035 176.094 0.080 0.000 1.036 132 V CA -0.601 61.685 62.300 -0.022 0.000 0.889 132 V CB 1.222 33.081 31.823 0.059 0.000 0.985 132 V HN 0.650 nan 8.190 nan 0.000 0.459 133 V N 4.260 124.263 119.914 0.149 0.000 2.483 133 V HA 0.483 4.603 4.120 0.000 0.000 0.295 133 V C -0.142 176.060 176.094 0.181 0.000 1.035 133 V CA -0.430 61.925 62.300 0.092 0.000 0.896 133 V CB 1.793 33.503 31.823 -0.189 0.000 0.986 133 V HN 1.020 nan 8.190 nan 0.000 0.447 134 C N 6.138 125.516 119.300 0.131 0.000 2.482 134 C HA 0.780 5.240 4.460 0.000 0.000 0.317 134 C C -1.111 173.898 174.990 0.032 0.000 1.197 134 C CA -0.622 58.425 59.018 0.047 0.000 1.432 134 C CB 0.448 28.160 27.740 -0.048 0.000 2.062 134 C HN 0.668 nan 8.230 nan 0.000 0.471 135 F N 6.135 126.217 119.950 0.219 0.000 2.458 135 F HA 0.644 5.171 4.527 0.000 0.000 0.336 135 F C -0.071 175.804 175.800 0.127 0.000 1.114 135 F CA -1.275 56.830 58.000 0.174 0.000 0.987 135 F CB 1.548 40.682 39.000 0.222 0.000 1.130 135 F HN 0.216 nan 8.300 nan 0.000 0.458 136 L N 4.091 125.525 121.223 0.352 0.000 2.356 136 L HA 0.371 4.711 4.340 0.000 0.000 0.264 136 L C -0.485 176.638 176.870 0.422 0.000 1.029 136 L CA -0.318 54.696 54.840 0.290 0.000 0.897 136 L CB 0.417 42.589 42.059 0.189 0.000 1.256 136 L HN 0.634 nan 8.230 nan 0.000 0.444 137 N N 3.310 122.191 118.700 0.301 0.000 2.456 137 N HA 0.322 5.062 4.740 0.000 0.000 0.296 137 N C -0.078 175.533 175.510 0.167 0.000 1.102 137 N CA -0.760 52.403 53.050 0.188 0.000 0.924 137 N CB 0.977 39.514 38.487 0.083 0.000 1.186 137 N HN 0.387 nan 8.380 nan 0.000 0.492 138 N N 1.133 119.845 118.700 0.020 0.000 2.688 138 N HA -0.192 4.548 4.740 0.000 0.000 0.258 138 N C -1.275 174.286 175.510 0.085 0.000 1.016 138 N CA 0.924 53.971 53.050 -0.005 0.000 0.747 138 N CB -1.195 37.305 38.487 0.021 0.000 0.895 138 N HN 0.391 nan 8.380 nan 0.000 0.543 139 F N -1.018 119.000 119.950 0.114 0.000 2.541 139 F HA 0.824 5.351 4.527 0.000 0.000 0.331 139 F C -0.381 175.588 175.800 0.282 0.000 1.057 139 F CA -1.400 56.636 58.000 0.060 0.000 0.975 139 F CB 1.149 40.053 39.000 -0.161 0.000 1.246 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 2.110 122.679 120.300 0.449 0.000 2.474 140 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 140 Y C -2.954 173.221 175.900 0.458 0.000 1.160 140 Y CA -2.383 55.974 58.100 0.429 0.000 1.056 140 Y CB 2.099 40.719 38.460 0.266 0.000 1.330 140 Y HN 0.563 nan 8.280 nan 0.000 0.447 141 P HA 0.109 nan 4.420 nan 0.000 0.274 141 P C -0.013 177.164 177.300 -0.205 0.000 1.264 141 P CA 0.613 63.262 63.100 -0.752 0.000 0.795 141 P CB 0.667 32.057 31.700 -0.516 0.000 1.064 142 K N -0.392 119.677 120.400 -0.553 0.000 2.288 142 K HA -0.046 4.274 4.320 0.000 0.000 0.201 142 K C 0.785 177.398 176.600 0.022 0.000 1.048 142 K CA 1.217 57.257 56.287 -0.412 0.000 0.956 142 K CB -0.980 30.848 32.500 -1.120 0.000 0.746 142 K HN 0.526 nan 8.250 nan 0.000 0.461 143 D N -0.100 120.232 120.400 -0.114 0.000 2.390 143 D HA 0.404 5.044 4.640 0.000 0.000 0.249 143 D C -0.326 175.924 176.300 -0.083 0.000 1.144 143 D CA 0.380 54.316 54.000 -0.106 0.000 0.880 143 D CB 0.970 41.669 40.800 -0.170 0.000 1.182 143 D HN 0.439 nan 8.370 nan 0.000 0.451 144 I N 1.347 121.898 120.570 -0.032 0.000 2.842 144 I HA 0.142 4.312 4.170 0.000 0.000 0.296 144 I C -1.881 174.254 176.117 0.029 0.000 1.538 144 I CA -0.717 60.543 61.300 -0.066 0.000 0.994 144 I CB 2.070 39.898 38.000 -0.287 0.000 1.372 144 I HN 0.151 nan 8.210 nan 0.000 0.478 145 N N 4.904 123.603 118.700 -0.002 0.000 2.284 145 N HA 0.537 5.277 4.740 0.000 0.000 0.300 145 N C -1.533 173.980 175.510 0.006 0.000 1.047 145 N CA -0.359 52.715 53.050 0.039 0.000 0.821 145 N CB 3.075 41.573 38.487 0.017 0.000 1.337 145 N HN 0.315 nan 8.380 nan 0.000 0.482 146 V N 1.422 121.357 119.914 0.035 0.000 2.555 146 V HA 0.494 4.614 4.120 0.000 0.000 0.302 146 V C -0.706 175.372 176.094 -0.027 0.000 1.038 146 V CA -0.559 61.716 62.300 -0.042 0.000 0.887 146 V CB 1.675 33.475 31.823 -0.039 0.000 0.991 146 V HN 0.607 nan 8.190 nan 0.000 0.434 147 K N 5.537 125.861 120.400 -0.126 0.000 2.443 147 K HA 0.472 4.792 4.320 0.000 0.000 0.252 147 K C -1.921 174.590 176.600 -0.148 0.000 0.933 147 K CA -0.618 55.640 56.287 -0.049 0.000 0.792 147 K CB 1.572 34.055 32.500 -0.028 0.000 1.185 147 K HN 0.690 nan 8.250 nan 0.000 0.425 148 W N 2.850 124.148 121.300 -0.004 0.000 2.570 148 W HA 0.469 5.129 4.660 0.000 0.000 0.337 148 W C -0.382 176.115 176.519 -0.038 0.000 1.067 148 W CA -0.513 56.825 57.345 -0.011 0.000 1.229 148 W CB 1.564 31.028 29.460 0.006 0.000 1.355 148 W HN 0.299 nan 8.180 nan 0.000 0.555 149 K N 3.064 123.575 120.400 0.185 0.000 2.482 149 K HA 0.551 4.871 4.320 0.000 0.000 0.251 149 K C -1.206 175.373 176.600 -0.036 0.000 0.936 149 K CA -0.764 55.548 56.287 0.041 0.000 0.791 149 K CB 2.231 34.721 32.500 -0.016 0.000 1.213 149 K HN 0.336 nan 8.250 nan 0.000 0.428 150 I N 2.797 123.276 120.570 -0.152 0.000 2.382 150 I HA 0.133 4.303 4.170 0.000 0.000 0.286 150 I C -0.465 175.480 176.117 -0.287 0.000 1.002 150 I CA -0.439 60.631 61.300 -0.383 0.000 1.135 150 I CB 1.491 39.152 38.000 -0.565 0.000 1.288 150 I HN 0.697 nan 8.210 nan 0.000 0.448 151 D N 5.688 125.925 120.400 -0.272 0.000 2.689 151 D HA -0.196 4.444 4.640 0.000 0.000 0.237 151 D C 1.167 177.409 176.300 -0.096 0.000 1.148 151 D CA 1.466 55.378 54.000 -0.146 0.000 0.656 151 D CB -0.724 40.031 40.800 -0.076 0.000 1.050 151 D HN 1.161 nan 8.370 nan 0.000 0.426 152 G N -1.101 107.642 108.800 -0.094 0.000 2.245 152 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 152 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 152 G C 0.395 175.265 174.900 -0.051 0.000 0.985 152 G CA 0.600 45.663 45.100 -0.062 0.000 0.625 152 G HN 0.579 nan 8.290 nan 0.000 0.536 153 S N 0.802 116.465 115.700 -0.063 0.000 2.429 153 S HA 0.481 4.951 4.470 0.000 0.000 0.302 153 S C 0.107 174.684 174.600 -0.038 0.000 1.115 153 S CA -0.426 57.747 58.200 -0.046 0.000 1.095 153 S CB 1.851 65.023 63.200 -0.046 0.000 0.987 153 S HN 0.517 nan 8.310 nan 0.000 0.474 154 E N 2.169 122.362 120.200 -0.011 0.000 2.652 154 E HA -0.048 4.302 4.350 0.000 0.000 0.255 154 E C 0.016 176.628 176.600 0.021 0.000 0.952 154 E CA 0.108 56.520 56.400 0.019 0.000 0.947 154 E CB 0.425 30.139 29.700 0.023 0.000 0.912 154 E HN 0.295 nan 8.360 nan 0.000 0.489 155 R N 3.103 123.638 120.500 0.060 0.000 2.589 155 R HA 0.192 4.532 4.340 0.000 0.000 0.293 155 R C -0.109 176.231 176.300 0.067 0.000 0.963 155 R CA -0.037 56.083 56.100 0.033 0.000 0.905 155 R CB 1.163 31.462 30.300 -0.001 0.000 1.144 155 R HN 0.690 nan 8.270 nan 0.000 0.459 156 Q N 1.286 121.101 119.800 0.026 0.000 2.384 156 Q HA 0.261 4.601 4.340 0.000 0.000 0.264 156 Q C -0.406 175.592 176.000 -0.003 0.000 0.825 156 Q CA -0.215 55.610 55.803 0.036 0.000 0.984 156 Q CB 0.590 29.354 28.738 0.044 0.000 1.183 156 Q HN 0.520 nan 8.270 nan 0.000 0.537 157 N N 0.563 119.251 118.700 -0.020 0.000 2.518 157 N HA 0.287 5.027 4.740 0.000 0.000 0.266 157 N C 0.534 176.003 175.510 -0.069 0.000 1.196 157 N CA 1.389 54.421 53.050 -0.030 0.000 0.947 157 N CB 0.865 39.340 38.487 -0.019 0.000 1.098 157 N HN 0.360 nan 8.380 nan 0.000 0.450 158 G N -0.395 108.366 108.800 -0.066 0.000 2.143 158 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 158 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 158 G C -0.453 174.352 174.900 -0.159 0.000 0.991 158 G CA 0.124 45.165 45.100 -0.099 0.000 0.689 158 G HN 0.451 nan 8.290 nan 0.000 0.522 159 V N 1.227 121.061 119.914 -0.134 0.000 2.398 159 V HA 0.706 4.826 4.120 0.000 0.000 0.286 159 V C 0.434 176.500 176.094 -0.046 0.000 1.026 159 V CA -0.631 61.577 62.300 -0.154 0.000 0.868 159 V CB 1.737 33.483 31.823 -0.129 0.000 0.982 159 V HN 0.295 nan 8.190 nan 0.000 0.443 160 L N 5.325 126.521 121.223 -0.046 0.000 2.381 160 L HA 0.620 4.960 4.340 0.000 0.000 0.274 160 L C -0.496 176.355 176.870 -0.033 0.000 0.988 160 L CA -0.528 54.305 54.840 -0.012 0.000 0.824 160 L CB 2.055 44.104 42.059 -0.017 0.000 1.263 160 L HN 0.575 nan 8.230 nan 0.000 0.410 161 N N 1.301 119.952 118.700 -0.081 0.000 2.384 161 N HA 0.528 5.268 4.740 0.000 0.000 0.301 161 N C -1.039 174.182 175.510 -0.481 0.000 1.133 161 N CA -0.441 52.401 53.050 -0.346 0.000 0.853 161 N CB 2.330 40.474 38.487 -0.571 0.000 1.241 161 N HN 0.423 nan 8.380 nan 0.000 0.502 162 S N 0.465 115.795 115.700 -0.618 0.000 2.575 162 S HA 0.577 5.047 4.470 0.000 0.000 0.278 162 S C -1.763 172.623 174.600 -0.356 0.000 1.139 162 S CA -0.753 57.269 58.200 -0.296 0.000 0.954 162 S CB 0.678 63.847 63.200 -0.053 0.000 1.054 162 S HN 0.411 nan 8.310 nan 0.000 0.483 163 W N 3.087 124.470 121.300 0.139 0.000 2.666 163 W HA 0.395 5.055 4.660 0.000 0.000 0.334 163 W C 0.385 176.978 176.519 0.124 0.000 1.051 163 W CA -0.787 56.654 57.345 0.160 0.000 1.224 163 W CB 1.747 31.311 29.460 0.173 0.000 1.405 163 W HN 0.756 nan 8.180 nan 0.000 0.513 164 T N -1.173 113.565 114.554 0.307 0.000 2.918 164 T HA 0.318 4.668 4.350 0.000 0.000 0.283 164 T C -0.216 174.599 174.700 0.192 0.000 1.001 164 T CA -0.505 61.698 62.100 0.171 0.000 1.041 164 T CB 1.787 70.688 68.868 0.054 0.000 1.028 164 T HN 0.159 nan 8.240 nan 0.000 0.511 165 D N 0.301 120.757 120.400 0.094 0.000 2.414 165 D HA 0.225 4.865 4.640 0.000 0.000 0.251 165 D C 0.314 176.501 176.300 -0.187 0.000 1.252 165 D CA -0.355 53.682 54.000 0.062 0.000 0.999 165 D CB 0.353 41.179 40.800 0.044 0.000 1.093 165 D HN 0.714 nan 8.370 nan 0.000 0.515 166 Q N 0.484 120.050 119.800 -0.389 0.000 2.349 166 Q HA -0.026 4.314 4.340 0.000 0.000 0.287 166 Q C -0.856 174.931 176.000 -0.355 0.000 1.044 166 Q CA 0.002 55.346 55.803 -0.766 0.000 0.918 166 Q CB 0.555 28.971 28.738 -0.538 0.000 1.242 166 Q HN 0.339 nan 8.270 nan 0.000 0.405 167 D N 0.825 121.021 120.400 -0.339 0.000 2.348 167 D HA 0.016 4.656 4.640 0.000 0.000 0.253 167 D C 0.494 176.728 176.300 -0.109 0.000 1.161 167 D CA 0.172 54.065 54.000 -0.178 0.000 0.876 167 D CB 0.854 41.559 40.800 -0.158 0.000 1.160 167 D HN 0.548 nan 8.370 nan 0.000 0.459 168 S N 2.805 118.465 115.700 -0.067 0.000 2.660 168 S HA -0.001 4.469 4.470 0.000 0.000 0.223 168 S C 1.087 175.673 174.600 -0.023 0.000 0.963 168 S CA 0.280 58.462 58.200 -0.029 0.000 0.932 168 S CB 0.016 63.209 63.200 -0.010 0.000 0.775 168 S HN 0.468 nan 8.310 nan 0.000 0.531 169 K N 0.916 121.292 120.400 -0.040 0.000 2.287 169 K HA 0.098 4.418 4.320 0.000 0.000 0.199 169 K C 0.436 177.016 176.600 -0.033 0.000 1.061 169 K CA 1.074 57.342 56.287 -0.031 0.000 0.976 169 K CB 0.189 32.668 32.500 -0.035 0.000 0.898 169 K HN 0.560 nan 8.250 nan 0.000 0.492 170 D N -1.835 118.536 120.400 -0.047 0.000 2.530 170 D HA 0.090 4.730 4.640 0.000 0.000 0.253 170 D C -0.191 176.075 176.300 -0.058 0.000 1.338 170 D CA -0.171 53.802 54.000 -0.045 0.000 0.806 170 D CB 0.639 41.418 40.800 -0.035 0.000 1.160 170 D HN -0.132 nan 8.370 nan 0.000 0.514 171 S N -0.867 114.790 115.700 -0.072 0.000 3.382 171 S HA -0.191 4.279 4.470 0.000 0.000 0.293 171 S C 0.688 175.260 174.600 -0.046 0.000 1.262 171 S CA 1.225 59.379 58.200 -0.077 0.000 0.969 171 S CB -2.502 60.654 63.200 -0.074 0.000 1.136 171 S HN 0.883 nan 8.310 nan 0.000 0.635 172 T N -1.434 113.079 114.554 -0.068 0.000 2.880 172 T HA 0.767 5.117 4.350 0.000 0.000 0.279 172 T C -0.271 174.285 174.700 -0.240 0.000 0.990 172 T CA -0.552 61.565 62.100 0.029 0.000 0.938 172 T CB 0.917 69.793 68.868 0.014 0.000 1.206 172 T HN 0.150 nan 8.240 nan 0.000 0.573 173 Y N -1.073 119.043 120.300 -0.307 0.000 2.598 173 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 173 Y C 0.342 175.760 175.900 -0.803 0.000 1.038 173 Y CA -0.968 56.848 58.100 -0.472 0.000 1.100 173 Y CB 2.547 40.721 38.460 -0.476 0.000 1.281 173 Y HN 0.829 nan 8.280 nan 0.000 0.488 174 S N 1.815 117.348 115.700 -0.277 0.000 2.588 174 S HA 0.728 5.198 4.470 0.000 0.000 0.275 174 S C -1.459 173.254 174.600 0.189 0.000 1.130 174 S CA -0.900 57.244 58.200 -0.094 0.000 0.855 174 S CB 2.204 65.369 63.200 -0.057 0.000 1.116 174 S HN 0.633 nan 8.310 nan 0.000 0.472 175 M N 2.259 122.049 119.600 0.316 0.000 2.520 175 M HA 0.591 5.071 4.480 0.000 0.000 0.283 175 M C -1.680 174.706 176.300 0.144 0.000 1.237 175 M CA -0.407 54.982 55.300 0.149 0.000 0.885 175 M CB 2.077 34.774 32.600 0.161 0.000 1.727 175 M HN 0.787 nan 8.290 nan 0.000 0.468 176 S N 1.734 117.450 115.700 0.027 0.000 2.526 176 S HA 0.739 5.209 4.470 0.000 0.000 0.293 176 S C -1.074 173.540 174.600 0.025 0.000 1.092 176 S CA -0.646 57.667 58.200 0.187 0.000 0.980 176 S CB 1.951 65.332 63.200 0.301 0.000 1.048 176 S HN 0.687 nan 8.310 nan 0.000 0.483 177 S N 1.594 117.373 115.700 0.132 0.000 2.605 177 S HA 0.666 5.136 4.470 0.000 0.000 0.308 177 S C -1.102 173.687 174.600 0.316 0.000 1.113 177 S CA -0.408 57.928 58.200 0.226 0.000 1.049 177 S CB 1.052 64.482 63.200 0.383 0.000 1.001 177 S HN 0.805 nan 8.310 nan 0.000 0.480 178 T N 5.430 120.049 114.554 0.109 0.000 2.815 178 T HA 0.397 4.747 4.350 0.000 0.000 0.289 178 T C -0.947 173.594 174.700 -0.265 0.000 1.000 178 T CA -0.402 61.672 62.100 -0.043 0.000 0.958 178 T CB 0.909 69.746 68.868 -0.052 0.000 0.944 178 T HN 0.531 nan 8.240 nan 0.000 0.442 179 L N 4.488 125.375 121.223 -0.561 0.000 2.255 179 L HA 0.548 4.888 4.340 0.000 0.000 0.289 179 L C -0.249 176.401 176.870 -0.368 0.000 1.046 179 L CA 0.164 54.600 54.840 -0.673 0.000 0.816 179 L CB 0.595 41.911 42.059 -1.239 0.000 1.197 179 L HN 0.520 nan 8.230 nan 0.000 0.427 180 T N 6.899 121.307 114.554 -0.243 0.000 2.756 180 T HA 0.609 4.959 4.350 0.000 0.000 0.290 180 T C -0.077 174.558 174.700 -0.110 0.000 0.985 180 T CA -0.271 61.731 62.100 -0.163 0.000 0.955 180 T CB 0.537 69.334 68.868 -0.119 0.000 0.930 180 T HN 0.463 nan 8.240 nan 0.000 0.451 181 L N 2.199 123.372 121.223 -0.084 0.000 2.279 181 L HA 0.655 4.995 4.340 0.000 0.000 0.262 181 L C 1.003 177.879 176.870 0.010 0.000 1.019 181 L CA -1.316 53.523 54.840 -0.001 0.000 0.823 181 L CB 1.889 44.006 42.059 0.097 0.000 1.358 181 L HN 0.601 nan 8.230 nan 0.000 0.432 182 T N -3.199 111.388 114.554 0.054 0.000 2.882 182 T HA 0.145 4.495 4.350 0.000 0.000 0.287 182 T C 0.823 175.584 174.700 0.102 0.000 1.014 182 T CA -0.572 61.559 62.100 0.051 0.000 1.049 182 T CB 1.529 70.428 68.868 0.052 0.000 1.001 182 T HN 0.678 nan 8.240 nan 0.000 0.525 183 K N 0.730 121.181 120.400 0.085 0.000 2.044 183 K HA -0.217 4.103 4.320 0.000 0.000 0.210 183 K C 1.477 178.186 176.600 0.182 0.000 1.049 183 K CA 2.284 58.656 56.287 0.142 0.000 0.927 183 K CB -0.442 32.112 32.500 0.091 0.000 0.713 183 K HN 0.707 nan 8.250 nan 0.000 0.443 184 D N 0.234 120.702 120.400 0.114 0.000 2.104 184 D HA -0.190 4.450 4.640 0.000 0.000 0.194 184 D C 1.819 178.187 176.300 0.114 0.000 0.994 184 D CA 1.446 55.500 54.000 0.089 0.000 0.830 184 D CB -0.158 40.676 40.800 0.056 0.000 0.959 184 D HN 0.310 nan 8.370 nan 0.000 0.452 185 E N -0.480 119.809 120.200 0.147 0.000 2.085 185 E HA -0.242 4.109 4.350 0.000 0.000 0.194 185 E C 1.903 178.707 176.600 0.341 0.000 0.994 185 E CA 1.015 57.538 56.400 0.205 0.000 0.801 185 E CB -0.402 29.405 29.700 0.179 0.000 0.743 185 E HN 0.471 nan 8.360 nan 0.000 0.453 186 Y N 1.078 121.493 120.300 0.192 0.000 2.263 186 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 186 Y C 1.732 177.781 175.900 0.247 0.000 1.130 186 Y CA 1.650 59.901 58.100 0.250 0.000 1.179 186 Y CB 0.026 38.538 38.460 0.088 0.000 0.998 186 Y HN 0.021 nan 8.280 nan 0.000 0.532 187 E N 0.992 121.223 120.200 0.052 0.000 2.338 187 E HA -0.140 4.210 4.350 0.000 0.000 0.197 187 E C 0.763 177.308 176.600 -0.091 0.000 1.007 187 E CA 0.889 57.248 56.400 -0.069 0.000 0.849 187 E CB -0.236 29.477 29.700 0.022 0.000 0.774 187 E HN 0.671 nan 8.360 nan 0.000 0.506 188 R N 0.499 120.943 120.500 -0.094 0.000 3.130 188 R HA 0.272 4.612 4.340 0.000 0.000 0.348 188 R C -0.301 175.659 176.300 -0.567 0.000 1.241 188 R CA -0.226 55.724 56.100 -0.251 0.000 1.141 188 R CB 0.131 30.285 30.300 -0.244 0.000 1.453 188 R HN -0.071 nan 8.270 nan 0.000 0.590 189 H N -0.867 118.163 119.070 -0.067 0.000 3.085 189 H HA 0.194 4.750 4.556 0.000 0.000 0.356 189 H C 0.091 175.351 175.328 -0.114 0.000 1.178 189 H CA -0.062 55.911 56.048 -0.125 0.000 1.214 189 H CB 1.757 31.399 29.762 -0.199 0.000 1.881 189 H HN 0.252 nan 8.280 nan 0.000 0.538 190 N N 1.480 120.165 118.700 -0.025 0.000 2.255 190 N HA -0.022 4.718 4.740 0.000 0.000 0.192 190 N C 0.863 176.363 175.510 -0.017 0.000 1.049 190 N CA 1.064 54.105 53.050 -0.014 0.000 0.886 190 N CB -0.010 38.461 38.487 -0.027 0.000 1.064 190 N HN 0.516 nan 8.380 nan 0.000 0.457 191 S N -0.980 114.633 115.700 -0.145 0.000 2.525 191 S HA 0.670 5.140 4.470 0.000 0.000 0.290 191 S C -1.422 172.934 174.600 -0.407 0.000 1.152 191 S CA -0.573 57.515 58.200 -0.186 0.000 1.072 191 S CB 0.697 63.818 63.200 -0.131 0.000 1.027 191 S HN 0.431 nan 8.310 nan 0.000 0.500 192 Y N 0.541 120.563 120.300 -0.463 0.000 2.376 192 Y HA 0.681 5.231 4.550 0.000 0.000 0.340 192 Y C 0.590 176.336 175.900 -0.257 0.000 0.965 192 Y CA -0.585 57.321 58.100 -0.324 0.000 1.078 192 Y CB 2.391 40.617 38.460 -0.391 0.000 1.193 192 Y HN 0.871 nan 8.280 nan 0.000 0.452 193 T N 2.060 116.642 114.554 0.047 0.000 2.900 193 T HA 0.572 4.922 4.350 0.000 0.000 0.295 193 T C -1.606 172.982 174.700 -0.188 0.000 1.044 193 T CA -0.487 61.580 62.100 -0.056 0.000 0.995 193 T CB 0.998 69.816 68.868 -0.083 0.000 1.072 193 T HN 0.826 nan 8.240 nan 0.000 0.473 194 C N 4.167 123.238 119.300 -0.380 0.000 2.396 194 C HA 0.744 5.204 4.460 0.000 0.000 0.321 194 C C -0.775 173.976 174.990 -0.398 0.000 1.233 194 C CA -0.340 58.250 59.018 -0.714 0.000 1.440 194 C CB 0.154 27.329 27.740 -0.941 0.000 2.110 194 C HN 0.979 nan 8.230 nan 0.000 0.473 195 E N 3.751 123.740 120.200 -0.351 0.000 2.199 195 E HA 0.608 4.958 4.350 0.000 0.000 0.265 195 E C -0.780 175.716 176.600 -0.173 0.000 0.882 195 E CA -0.354 55.924 56.400 -0.202 0.000 0.759 195 E CB 1.977 31.595 29.700 -0.136 0.000 1.148 195 E HN 0.817 nan 8.360 nan 0.000 0.412 196 A N 2.634 125.375 122.820 -0.133 0.000 2.288 196 A HA 0.525 4.845 4.320 0.000 0.000 0.320 196 A C -0.338 177.204 177.584 -0.069 0.000 1.217 196 A CA -0.543 51.429 52.037 -0.110 0.000 0.840 196 A CB 0.995 19.923 19.000 -0.120 0.000 1.179 196 A HN 0.479 nan 8.150 nan 0.000 0.504 197 T N 3.463 117.986 114.554 -0.053 0.000 2.758 197 T HA 0.531 4.881 4.350 0.000 0.000 0.285 197 T C -0.673 174.028 174.700 0.002 0.000 0.981 197 T CA -0.053 62.032 62.100 -0.026 0.000 0.965 197 T CB 0.213 69.062 68.868 -0.033 0.000 0.927 197 T HN 0.709 nan 8.240 nan 0.000 0.448 198 H N 2.003 121.012 119.070 -0.101 0.000 2.996 198 H HA 0.303 4.859 4.556 0.000 0.000 0.368 198 H C 0.764 176.058 175.328 -0.057 0.000 1.185 198 H CA -0.688 55.293 56.048 -0.111 0.000 1.160 198 H CB 1.858 31.521 29.762 -0.164 0.000 1.820 198 H HN 0.587 nan 8.280 nan 0.000 0.547 199 K N 1.289 121.395 120.400 -0.489 0.000 2.207 199 K HA -0.198 4.122 4.320 0.000 0.000 0.208 199 K C 1.268 177.876 176.600 0.015 0.000 1.046 199 K CA 2.495 58.637 56.287 -0.242 0.000 0.929 199 K CB -0.048 32.246 32.500 -0.344 0.000 0.720 199 K HN 0.685 nan 8.250 nan 0.000 0.463 200 T N -2.459 112.262 114.554 0.279 0.000 3.007 200 T HA -0.031 4.319 4.350 0.000 0.000 0.270 200 T C 0.876 175.651 174.700 0.125 0.000 1.107 200 T CA 0.651 62.892 62.100 0.235 0.000 1.118 200 T CB 0.085 69.120 68.868 0.279 0.000 0.889 200 T HN 0.101 nan 8.240 nan 0.000 0.506 201 S N 0.427 116.188 115.700 0.102 0.000 2.614 201 S HA 0.437 4.907 4.470 0.000 0.000 0.275 201 S C 1.054 175.670 174.600 0.026 0.000 1.161 201 S CA -0.102 58.129 58.200 0.051 0.000 0.969 201 S CB 1.662 64.887 63.200 0.042 0.000 1.059 201 S HN 0.399 nan 8.310 nan 0.000 0.482 202 T N 1.567 116.129 114.554 0.014 0.000 2.833 202 T HA 0.058 4.408 4.350 0.000 0.000 0.269 202 T C 0.785 175.483 174.700 -0.002 0.000 1.054 202 T CA 0.876 62.977 62.100 0.001 0.000 1.135 202 T CB -0.243 68.625 68.868 0.000 0.000 0.869 202 T HN 0.415 nan 8.240 nan 0.000 0.466 203 S N 3.475 119.175 115.700 0.000 0.000 2.541 203 S HA 0.497 4.967 4.470 0.000 0.000 0.283 203 S C -2.389 172.206 174.600 -0.009 0.000 1.196 203 S CA -1.292 56.904 58.200 -0.006 0.000 1.062 203 S CB 1.405 64.602 63.200 -0.006 0.000 1.009 203 S HN 0.402 nan 8.310 nan 0.000 0.502 204 P HA 0.240 nan 4.420 nan 0.000 0.272 204 P C -0.871 176.409 177.300 -0.034 0.000 1.223 204 P CA -0.262 62.821 63.100 -0.029 0.000 0.784 204 P CB 0.551 32.227 31.700 -0.040 0.000 0.923 205 I N 2.355 122.900 120.570 -0.042 0.000 2.342 205 I HA 0.207 4.377 4.170 0.000 0.000 0.291 205 I C 0.635 176.711 176.117 -0.068 0.000 1.010 205 I CA -0.723 60.550 61.300 -0.045 0.000 1.308 205 I CB 1.384 39.359 38.000 -0.042 0.000 1.400 205 I HN 0.163 nan 8.210 nan 0.000 0.488 206 V N 4.016 123.892 119.914 -0.063 0.000 2.769 206 V HA 0.719 4.839 4.120 0.000 0.000 0.312 206 V C -0.713 175.336 176.094 -0.074 0.000 1.061 206 V CA -0.696 61.554 62.300 -0.083 0.000 0.931 206 V CB 2.122 33.902 31.823 -0.072 0.000 1.010 206 V HN 0.571 nan 8.190 nan 0.000 0.433 207 K N 2.432 122.775 120.400 -0.095 0.000 2.498 207 K HA 0.826 5.146 4.320 0.000 0.000 0.254 207 K C -0.883 175.681 176.600 -0.060 0.000 0.933 207 K CA -0.226 56.020 56.287 -0.070 0.000 0.806 207 K CB 2.294 34.744 32.500 -0.082 0.000 1.301 207 K HN 1.278 nan 8.250 nan 0.000 0.432 208 S N 0.448 116.144 115.700 -0.006 0.000 2.636 208 S HA 0.825 5.295 4.470 0.000 0.000 0.268 208 S C -1.131 173.540 174.600 0.119 0.000 1.159 208 S CA -0.995 57.208 58.200 0.006 0.000 0.815 208 S CB 1.355 64.519 63.200 -0.061 0.000 1.130 208 S HN 0.539 nan 8.310 nan 0.000 0.471 209 F N -1.057 118.947 119.950 0.089 0.000 2.686 209 F HA 0.763 5.290 4.527 0.000 0.000 0.311 209 F C -1.625 174.262 175.800 0.145 0.000 1.128 209 F CA -1.042 57.011 58.000 0.088 0.000 0.946 209 F CB 0.918 39.961 39.000 0.072 0.000 1.336 209 F HN 0.546 nan 8.300 nan 0.000 0.457 210 N N 1.614 120.526 118.700 0.353 0.000 2.399 210 N HA 0.299 5.039 4.740 0.000 0.000 0.295 210 N C 0.545 176.307 175.510 0.420 0.000 1.048 210 N CA -0.711 52.484 53.050 0.241 0.000 0.886 210 N CB 2.434 41.002 38.487 0.134 0.000 1.185 210 N HN 0.828 nan 8.380 nan 0.000 0.487 211 R N 1.293 121.999 120.500 0.344 0.000 2.226 211 R HA -0.180 4.160 4.340 0.000 0.000 0.246 211 R C 0.718 177.126 176.300 0.181 0.000 1.161 211 R CA 1.504 57.778 56.100 0.290 0.000 0.997 211 R CB -0.150 30.175 30.300 0.042 0.000 0.870 211 R HN 0.757 nan 8.270 nan 0.000 0.465 212 N N 0.000 118.784 118.700 0.140 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.105 53.050 0.091 0.000 0.885 212 N CB 0.000 38.520 38.487 0.055 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667