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 2wdj_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.450 32.600 -0.250 0.000 1.302 2 I N 3.690 124.291 120.570 0.052 0.000 2.428 2 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 2 I C 0.109 176.313 176.117 0.146 0.000 1.019 2 I CA 0.286 61.632 61.300 0.077 0.000 1.351 2 I CB 1.366 39.397 38.000 0.052 0.000 1.412 2 I HN 0.883 nan 8.210 nan 0.000 0.513 3 Q N 7.641 127.526 119.800 0.140 0.000 2.495 3 Q HA 0.616 4.956 4.340 -0.000 0.000 0.287 3 Q C -2.950 173.106 176.000 0.094 0.000 1.078 3 Q CA -2.085 53.808 55.803 0.150 0.000 0.793 3 Q CB 2.427 31.297 28.738 0.220 0.000 1.459 3 Q HN 0.298 nan 8.270 nan 0.000 0.422 4 P HA -0.079 nan 4.420 nan 0.000 0.264 4 P C -0.267 177.075 177.300 0.069 0.000 1.193 4 P CA 0.650 63.784 63.100 0.057 0.000 0.763 4 P CB 1.197 32.920 31.700 0.039 0.000 0.810 5 Q N -0.044 119.806 119.800 0.083 0.000 3.559 5 Q HA -0.081 4.259 4.340 -0.000 0.000 0.187 5 Q C -0.491 175.602 176.000 0.155 0.000 0.635 5 Q CA 1.185 57.052 55.803 0.107 0.000 1.165 5 Q CB -2.150 26.633 28.738 0.075 0.000 0.752 5 Q HN 0.535 nan 8.270 nan 0.000 1.152 6 T N 1.178 115.816 114.554 0.139 0.000 2.913 6 T HA 0.453 4.803 4.350 -0.000 0.000 0.297 6 T C -0.360 174.490 174.700 0.251 0.000 1.029 6 T CA 0.011 62.207 62.100 0.160 0.000 1.104 6 T CB 0.388 69.316 68.868 0.100 0.000 0.964 6 T HN 0.124 nan 8.240 nan 0.000 0.532 7 Y N 1.979 122.281 120.300 0.003 0.000 2.323 7 Y HA 0.489 5.039 4.550 -0.000 0.000 0.331 7 Y C -0.176 175.721 175.900 -0.005 0.000 1.092 7 Y CA -1.399 56.700 58.100 -0.002 0.000 1.150 7 Y CB 0.919 39.377 38.460 -0.003 0.000 1.200 7 Y HN 0.276 nan 8.280 nan 0.000 0.472 8 L N 3.381 124.590 121.223 -0.023 0.000 2.385 8 L HA 0.321 4.660 4.340 -0.000 0.000 0.273 8 L C -0.286 176.558 176.870 -0.042 0.000 0.990 8 L CA -1.088 53.739 54.840 -0.022 0.000 0.821 8 L CB 1.802 43.833 42.059 -0.047 0.000 1.279 8 L HN 0.595 nan 8.230 nan 0.000 0.412 9 E N 2.180 122.370 120.200 -0.017 0.000 2.354 9 E HA 0.301 4.651 4.350 -0.000 0.000 0.269 9 E C -0.622 175.954 176.600 -0.039 0.000 1.036 9 E CA -0.295 56.090 56.400 -0.025 0.000 0.876 9 E CB 1.396 31.087 29.700 -0.015 0.000 1.009 9 E HN 0.359 nan 8.360 nan 0.000 0.416 10 V N 2.242 122.131 119.914 -0.041 0.000 2.439 10 V HA 0.697 4.817 4.120 -0.000 0.000 0.282 10 V C 0.512 176.610 176.094 0.007 0.000 1.039 10 V CA 0.214 62.500 62.300 -0.024 0.000 0.913 10 V CB 1.110 32.919 31.823 -0.023 0.000 0.983 10 V HN 0.779 nan 8.190 nan 0.000 0.460 11 A N 3.412 126.258 122.820 0.043 0.000 2.307 11 A HA 0.344 4.664 4.320 -0.000 0.000 0.218 11 A C 0.595 178.377 177.584 0.328 0.000 1.228 11 A CA 0.422 52.545 52.037 0.144 0.000 0.857 11 A CB -0.808 18.231 19.000 0.066 0.000 0.897 11 A HN 1.065 nan 8.150 nan 0.000 0.495 12 D N -0.968 119.575 120.400 0.239 0.000 2.616 12 D HA 0.210 4.850 4.640 -0.000 0.000 0.260 12 D C -0.138 176.396 176.300 0.390 0.000 1.158 12 D CA -0.669 53.498 54.000 0.278 0.000 1.085 12 D CB 0.080 40.946 40.800 0.110 0.000 1.222 12 D HN 0.039 nan 8.370 nan 0.000 0.626 13 N N -1.522 117.373 118.700 0.326 0.000 2.535 13 N HA 0.073 4.813 4.740 -0.000 0.000 0.294 13 N C -0.164 175.413 175.510 0.112 0.000 1.408 13 N CA -0.411 52.792 53.050 0.255 0.000 0.927 13 N CB 0.112 38.801 38.487 0.335 0.000 1.276 13 N HN 0.275 nan 8.380 nan 0.000 0.505 14 T N -0.708 113.891 114.554 0.076 0.000 3.163 14 T HA 0.169 4.519 4.350 -0.000 0.000 0.260 14 T C 1.469 176.183 174.700 0.022 0.000 1.156 14 T CA 0.943 63.067 62.100 0.040 0.000 1.072 14 T CB -0.199 68.685 68.868 0.027 0.000 0.937 14 T HN 0.635 nan 8.240 nan 0.000 0.528 15 G N 1.353 110.164 108.800 0.019 0.000 2.336 15 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.233 15 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.233 15 G C 0.413 175.305 174.900 -0.013 0.000 1.053 15 G CA -0.150 44.950 45.100 0.001 0.000 0.625 15 G HN 0.930 nan 8.290 nan 0.000 0.511 16 A N 0.011 122.824 122.820 -0.012 0.000 2.488 16 A HA 0.739 5.059 4.320 -0.000 0.000 0.249 16 A C 1.137 178.699 177.584 -0.037 0.000 1.083 16 A CA 1.426 53.447 52.037 -0.027 0.000 0.768 16 A CB 0.609 19.592 19.000 -0.029 0.000 1.017 16 A HN 0.473 nan 8.150 nan 0.000 0.496 17 R N 0.471 120.944 120.500 -0.045 0.000 2.167 17 R HA 0.223 4.563 4.340 -0.000 0.000 0.201 17 R C -0.257 176.010 176.300 -0.055 0.000 1.024 17 R CA 1.269 57.338 56.100 -0.052 0.000 1.053 17 R CB 0.249 30.523 30.300 -0.044 0.000 0.987 17 R HN 0.736 nan 8.270 nan 0.000 0.493 18 K N 0.264 120.622 120.400 -0.069 0.000 2.553 18 K HA 0.385 4.704 4.320 -0.000 0.000 0.250 18 K C -1.224 175.239 176.600 -0.229 0.000 0.953 18 K CA -0.529 55.694 56.287 -0.107 0.000 0.800 18 K CB 2.507 34.988 32.500 -0.032 0.000 1.243 18 K HN 0.079 nan 8.250 nan 0.000 0.435 19 I N -0.970 119.426 120.570 -0.291 0.000 3.002 19 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 19 I C -1.033 174.777 176.117 -0.512 0.000 1.087 19 I CA -1.112 59.976 61.300 -0.354 0.000 1.017 19 I CB 2.288 40.178 38.000 -0.182 0.000 1.226 19 I HN 0.554 nan 8.210 nan 0.000 0.443 20 M N 4.509 123.847 119.600 -0.438 0.000 2.321 20 M HA 0.387 4.867 4.480 -0.000 0.000 0.315 20 M C -0.798 175.448 176.300 -0.090 0.000 1.052 20 M CA -0.493 54.634 55.300 -0.288 0.000 0.936 20 M CB 1.689 34.163 32.600 -0.211 0.000 1.639 20 M HN 1.021 nan 8.290 nan 0.000 0.433 21 C N 5.149 124.436 119.300 -0.021 0.000 2.703 21 C HA 0.186 4.646 4.460 -0.000 0.000 0.411 21 C C 1.297 176.296 174.990 0.016 0.000 1.290 21 C CA -0.191 58.829 59.018 0.003 0.000 2.054 21 C CB -0.210 27.547 27.740 0.028 0.000 2.732 21 C HN 0.909 nan 8.230 nan 0.000 0.650 22 I N 1.788 122.365 120.570 0.011 0.000 4.706 22 I HA 0.317 4.487 4.170 -0.000 0.000 0.321 22 I C 0.566 176.692 176.117 0.015 0.000 1.249 22 I CA 0.472 61.781 61.300 0.014 0.000 1.321 22 I CB -0.651 37.353 38.000 0.006 0.000 1.342 22 I HN 0.633 nan 8.210 nan 0.000 0.463 23 R N 0.009 120.516 120.500 0.012 0.000 2.629 23 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 23 R C -1.593 174.715 176.300 0.013 0.000 1.051 23 R CA -0.351 55.755 56.100 0.011 0.000 0.895 23 R CB 2.267 32.572 30.300 0.008 0.000 1.246 23 R HN -0.200 nan 8.270 nan 0.000 0.459 24 V N 5.921 125.843 119.914 0.012 0.000 2.293 24 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 24 V C -0.717 175.384 176.094 0.011 0.000 1.021 24 V CA -0.616 61.693 62.300 0.015 0.000 0.815 24 V CB 0.765 32.601 31.823 0.022 0.000 1.025 24 V HN 0.692 nan 8.190 nan 0.000 0.448 25 L N 7.704 128.936 121.223 0.015 0.000 2.597 25 L HA 0.357 4.696 4.340 -0.000 0.000 0.271 25 L C 0.537 177.419 176.870 0.020 0.000 1.157 25 L CA 0.671 55.521 54.840 0.018 0.000 0.928 25 L CB -0.270 41.804 42.059 0.025 0.000 1.216 25 L HN 0.782 nan 8.230 nan 0.000 0.481 26 K N 1.311 121.719 120.400 0.013 0.000 1.898 26 K HA 0.332 4.652 4.320 -0.000 0.000 0.251 26 K C 0.251 176.854 176.600 0.005 0.000 0.625 26 K CA -0.444 55.850 56.287 0.013 0.000 0.463 26 K CB 0.118 32.625 32.500 0.010 0.000 1.666 26 K HN 0.508 nan 8.250 nan 0.000 0.513 27 G N 0.574 109.374 108.800 0.000 0.000 2.608 27 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.291 27 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.291 27 G C 0.720 175.616 174.900 -0.007 0.000 1.306 27 G CA 0.644 45.742 45.100 -0.004 0.000 1.085 27 G HN 0.538 nan 8.290 nan 0.000 0.619 28 S N -1.462 114.233 115.700 -0.008 0.000 2.660 28 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 28 S C 0.720 175.310 174.600 -0.016 0.000 0.966 28 S CA 0.691 58.885 58.200 -0.009 0.000 0.940 28 S CB -0.415 62.780 63.200 -0.008 0.000 0.773 28 S HN 0.972 nan 8.310 nan 0.000 0.535 29 N N -0.263 118.423 118.700 -0.023 0.000 2.776 29 N HA 0.287 5.027 4.740 -0.000 0.000 0.215 29 N C -0.653 174.823 175.510 -0.057 0.000 1.347 29 N CA -0.058 52.970 53.050 -0.037 0.000 1.323 29 N CB -0.304 38.161 38.487 -0.036 0.000 1.547 29 N HN 0.282 nan 8.380 nan 0.000 0.582 30 A N 0.848 123.637 122.820 -0.052 0.000 2.492 30 A HA 0.318 4.638 4.320 -0.000 0.000 0.254 30 A C 1.172 178.675 177.584 -0.135 0.000 1.091 30 A CA -0.216 51.779 52.037 -0.071 0.000 0.768 30 A CB 0.576 19.555 19.000 -0.035 0.000 1.028 30 A HN 0.271 nan 8.150 nan 0.000 0.498 31 K N 1.624 121.876 120.400 -0.247 0.000 1.963 31 K HA -0.069 4.251 4.320 -0.000 0.000 0.216 31 K C 0.208 176.508 176.600 -0.499 0.000 1.045 31 K CA 1.681 57.659 56.287 -0.515 0.000 0.954 31 K CB -0.590 31.367 32.500 -0.905 0.000 0.732 31 K HN 0.757 nan 8.250 nan 0.000 0.442 32 Y N -0.933 119.373 120.300 0.010 0.000 2.612 32 Y HA 0.577 5.127 4.550 -0.000 0.000 0.334 32 Y C -0.045 175.860 175.900 0.008 0.000 1.227 32 Y CA -1.565 56.541 58.100 0.010 0.000 1.356 32 Y CB 0.638 39.105 38.460 0.011 0.000 1.534 32 Y HN 0.111 nan 8.280 nan 0.000 0.576 33 A N -0.011 122.928 122.820 0.198 0.000 2.459 33 A HA 0.635 4.954 4.320 -0.000 0.000 0.296 33 A C -0.655 176.975 177.584 0.076 0.000 1.039 33 A CA -0.410 51.685 52.037 0.097 0.000 0.698 33 A CB 1.654 20.689 19.000 0.058 0.000 1.261 33 A HN 0.658 nan 8.150 nan 0.000 0.405 34 T N 0.148 114.732 114.554 0.050 0.000 2.762 34 T HA 0.560 4.910 4.350 -0.000 0.000 0.272 34 T C -0.339 174.359 174.700 -0.002 0.000 0.982 34 T CA -0.292 61.827 62.100 0.032 0.000 1.013 34 T CB 0.953 69.847 68.868 0.044 0.000 1.309 34 T HN 1.004 nan 8.240 nan 0.000 0.572 35 V N 2.064 121.978 119.914 0.000 0.000 2.625 35 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 35 V C 1.846 177.904 176.094 -0.061 0.000 1.055 35 V CA 1.550 63.830 62.300 -0.033 0.000 1.209 35 V CB -0.134 31.700 31.823 0.017 0.000 0.877 35 V HN 1.331 nan 8.190 nan 0.000 0.489 36 G N 3.356 112.063 108.800 -0.156 0.000 2.195 36 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 36 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 36 G C -0.071 174.720 174.900 -0.182 0.000 0.984 36 G CA 0.078 45.052 45.100 -0.211 0.000 0.633 36 G HN 0.670 nan 8.290 nan 0.000 0.525 37 D N 0.041 120.369 120.400 -0.119 0.000 2.253 37 D HA 0.585 5.224 4.640 -0.000 0.000 0.249 37 D C 0.301 176.553 176.300 -0.080 0.000 1.049 37 D CA -0.197 53.773 54.000 -0.051 0.000 0.929 37 D CB 2.229 43.025 40.800 -0.007 0.000 1.176 37 D HN 0.098 nan 8.370 nan 0.000 0.437 38 V N 1.860 121.769 119.914 -0.008 0.000 2.630 38 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 38 V C 0.381 176.481 176.094 0.010 0.000 1.046 38 V CA -0.627 61.676 62.300 0.005 0.000 0.934 38 V CB 1.706 33.582 31.823 0.087 0.000 1.003 38 V HN 0.426 nan 8.190 nan 0.000 0.451 39 I N 1.158 121.729 120.570 0.003 0.000 3.095 39 I HA 0.779 4.949 4.170 -0.000 0.000 0.310 39 I C -1.157 174.962 176.117 0.004 0.000 1.196 39 I CA -1.020 60.282 61.300 0.004 0.000 0.985 39 I CB 2.358 40.357 38.000 -0.002 0.000 1.250 39 I HN 0.253 nan 8.210 nan 0.000 0.446 40 V N 2.740 122.657 119.914 0.004 0.000 2.532 40 V HA 0.921 5.041 4.120 -0.000 0.000 0.295 40 V C 0.445 176.535 176.094 -0.008 0.000 1.041 40 V CA 0.085 62.385 62.300 0.001 0.000 0.926 40 V CB 1.003 32.829 31.823 0.004 0.000 0.992 40 V HN 1.070 nan 8.190 nan 0.000 0.457 41 A N 2.945 125.755 122.820 -0.017 0.000 2.533 41 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 41 A C -0.711 176.850 177.584 -0.037 0.000 1.228 41 A CA -0.463 51.555 52.037 -0.032 0.000 0.689 41 A CB 1.908 20.877 19.000 -0.052 0.000 1.303 41 A HN 0.801 nan 8.150 nan 0.000 0.444 42 S N -0.092 115.573 115.700 -0.058 0.000 2.605 42 S HA 0.522 4.992 4.470 -0.000 0.000 0.308 42 S C -0.860 173.685 174.600 -0.093 0.000 1.113 42 S CA -0.438 57.729 58.200 -0.055 0.000 1.049 42 S CB 0.827 64.007 63.200 -0.034 0.000 1.001 42 S HN 1.144 nan 8.310 nan 0.000 0.480 43 V N 7.317 127.188 119.914 -0.073 0.000 2.458 43 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 43 V C 1.130 177.175 176.094 -0.081 0.000 1.009 43 V CA 0.243 62.492 62.300 -0.085 0.000 1.091 43 V CB 0.301 32.093 31.823 -0.052 0.000 0.960 43 V HN 0.816 nan 8.190 nan 0.000 0.476 44 K N 3.757 124.081 120.400 -0.127 0.000 2.121 44 K HA 0.115 4.434 4.320 -0.000 0.000 0.203 44 K C 0.755 177.345 176.600 -0.017 0.000 1.041 44 K CA 0.743 56.990 56.287 -0.067 0.000 0.969 44 K CB 0.342 32.776 32.500 -0.110 0.000 0.799 44 K HN 0.920 nan 8.250 nan 0.000 0.456 45 E N -0.084 120.100 120.200 -0.028 0.000 2.238 45 E HA 0.683 5.033 4.350 -0.000 0.000 0.267 45 E C -1.227 175.360 176.600 -0.022 0.000 0.887 45 E CA -0.946 55.452 56.400 -0.003 0.000 0.769 45 E CB 2.344 32.058 29.700 0.023 0.000 1.187 45 E HN 0.038 nan 8.360 nan 0.000 0.416 46 A N 2.516 125.327 122.820 -0.016 0.000 2.588 46 A HA 0.583 4.903 4.320 -0.000 0.000 0.290 46 A C -1.282 176.292 177.584 -0.016 0.000 1.136 46 A CA -0.807 51.218 52.037 -0.020 0.000 0.681 46 A CB 0.813 19.801 19.000 -0.019 0.000 1.282 46 A HN 0.535 nan 8.150 nan 0.000 0.421 47 I N 0.452 121.012 120.570 -0.017 0.000 2.970 47 I HA 0.405 4.574 4.170 -0.000 0.000 0.310 47 I C -1.261 174.850 176.117 -0.009 0.000 1.010 47 I CA -1.417 59.874 61.300 -0.015 0.000 1.228 47 I CB 0.534 38.523 38.000 -0.018 0.000 1.433 47 I HN 0.563 nan 8.210 nan 0.000 0.573 48 P HA -0.035 nan 4.420 nan 0.000 0.203 48 P C 0.011 177.310 177.300 -0.002 0.000 1.202 48 P CA 0.976 64.074 63.100 -0.003 0.000 0.917 48 P CB 0.189 31.888 31.700 -0.003 0.000 0.750 49 R N 0.943 121.443 120.500 0.000 0.000 4.739 49 R HA 0.257 4.597 4.340 -0.000 0.000 0.203 49 R C 0.746 177.049 176.300 0.004 0.000 2.125 49 R CA -0.207 55.895 56.100 0.002 0.000 1.743 49 R CB -1.723 28.579 30.300 0.004 0.000 1.271 49 R HN 0.194 nan 8.270 nan 0.000 0.746 50 G N -0.509 108.292 108.800 0.002 0.000 2.503 50 G HA2 0.327 4.287 3.960 -0.000 0.000 0.257 50 G HA3 0.327 4.287 3.960 -0.000 0.000 0.257 50 G C 0.614 175.517 174.900 0.005 0.000 1.214 50 G CA -0.223 44.879 45.100 0.003 0.000 0.839 50 G HN 0.345 nan 8.290 nan 0.000 0.559 51 A N 0.469 123.294 122.820 0.008 0.000 2.261 51 A HA 0.466 4.786 4.320 -0.000 0.000 0.208 51 A C 0.465 178.052 177.584 0.005 0.000 1.223 51 A CA 0.318 52.360 52.037 0.008 0.000 0.833 51 A CB -0.276 18.731 19.000 0.013 0.000 0.830 51 A HN 1.255 nan 8.150 nan 0.000 0.483 52 V N -0.193 119.723 119.914 0.002 0.000 2.903 52 V HA 0.417 4.537 4.120 -0.000 0.000 0.289 52 V C -1.714 174.377 176.094 -0.005 0.000 1.355 52 V CA -0.911 61.388 62.300 -0.002 0.000 0.953 52 V CB 2.118 33.939 31.823 -0.004 0.000 1.102 52 V HN 0.411 nan 8.190 nan 0.000 0.435 53 K N 3.327 123.723 120.400 -0.006 0.000 2.139 53 K HA 0.617 4.937 4.320 -0.000 0.000 0.243 53 K C -0.225 176.368 176.600 -0.011 0.000 0.983 53 K CA -0.607 55.676 56.287 -0.007 0.000 0.890 53 K CB 0.850 33.348 32.500 -0.004 0.000 1.090 53 K HN 0.710 nan 8.250 nan 0.000 0.445 54 E N 0.289 120.483 120.200 -0.010 0.000 2.413 54 E HA 0.199 4.548 4.350 -0.000 0.000 0.263 54 E C 0.404 176.998 176.600 -0.009 0.000 1.015 54 E CA 0.717 57.110 56.400 -0.012 0.000 0.916 54 E CB 0.250 29.946 29.700 -0.006 0.000 0.947 54 E HN 0.761 nan 8.360 nan 0.000 0.440 55 G N 2.866 111.659 108.800 -0.013 0.000 2.149 55 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 55 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 55 G C -0.544 174.350 174.900 -0.009 0.000 1.018 55 G CA -0.156 44.939 45.100 -0.008 0.000 0.728 55 G HN 0.514 nan 8.290 nan 0.000 0.508 56 D N -0.758 119.634 120.400 -0.014 0.000 2.228 56 D HA 0.558 5.198 4.640 -0.000 0.000 0.247 56 D C 0.366 176.658 176.300 -0.014 0.000 0.995 56 D CA -0.462 53.531 54.000 -0.011 0.000 0.903 56 D CB 1.927 42.720 40.800 -0.011 0.000 1.205 56 D HN 0.071 nan 8.370 nan 0.000 0.459 57 V N 2.199 122.107 119.914 -0.010 0.000 2.247 57 V HA 0.168 4.288 4.120 -0.000 0.000 0.262 57 V C 0.533 176.622 176.094 -0.008 0.000 1.096 57 V CA -0.601 61.694 62.300 -0.010 0.000 0.895 57 V CB 0.332 32.152 31.823 -0.004 0.000 1.141 57 V HN 0.394 nan 8.190 nan 0.000 0.478 58 V N 2.316 122.222 119.914 -0.013 0.000 3.170 58 V HA 0.636 4.755 4.120 -0.000 0.000 0.309 58 V C -0.081 176.010 176.094 -0.005 0.000 1.071 58 V CA -0.762 61.533 62.300 -0.009 0.000 1.063 58 V CB 1.601 33.416 31.823 -0.013 0.000 1.123 58 V HN 0.644 nan 8.190 nan 0.000 0.464 59 K N 0.946 121.348 120.400 0.004 0.000 2.208 59 K HA 0.873 5.193 4.320 -0.000 0.000 0.247 59 K C -0.648 175.960 176.600 0.012 0.000 0.953 59 K CA -0.057 56.237 56.287 0.012 0.000 0.837 59 K CB 1.886 34.401 32.500 0.025 0.000 1.131 59 K HN 1.296 nan 8.250 nan 0.000 0.431 60 A N 1.237 124.062 122.820 0.008 0.000 2.608 60 A HA 0.508 4.828 4.320 -0.000 0.000 0.292 60 A C -1.866 175.697 177.584 -0.035 0.000 1.066 60 A CA -0.661 51.372 52.037 -0.006 0.000 0.676 60 A CB 1.493 20.477 19.000 -0.026 0.000 1.277 60 A HN 0.442 nan 8.150 nan 0.000 0.413 61 V N 1.129 120.991 119.914 -0.087 0.000 2.630 61 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 61 V C -0.472 175.500 176.094 -0.203 0.000 1.046 61 V CA -0.493 61.672 62.300 -0.226 0.000 0.934 61 V CB 1.810 33.320 31.823 -0.522 0.000 1.003 61 V HN 0.937 nan 8.190 nan 0.000 0.451 62 V N 6.851 126.641 119.914 -0.207 0.000 2.461 62 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 62 V C 0.881 176.861 176.094 -0.190 0.000 1.047 62 V CA 0.435 62.642 62.300 -0.154 0.000 0.955 62 V CB 1.102 32.864 31.823 -0.102 0.000 0.988 62 V HN 0.911 nan 8.190 nan 0.000 0.471 63 V N 1.720 121.525 119.914 -0.182 0.000 3.605 63 V HA 0.512 4.632 4.120 -0.000 0.000 0.284 63 V C 0.598 176.494 176.094 -0.330 0.000 1.386 63 V CA 0.134 62.302 62.300 -0.220 0.000 1.053 63 V CB -0.270 31.436 31.823 -0.196 0.000 0.857 63 V HN 0.824 nan 8.190 nan 0.000 0.436 64 R N 0.450 120.772 120.500 -0.295 0.000 2.629 64 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 64 R C -1.113 175.149 176.300 -0.064 0.000 1.051 64 R CA 0.302 56.155 56.100 -0.412 0.000 0.895 64 R CB 2.251 32.156 30.300 -0.658 0.000 1.246 64 R HN 0.467 nan 8.270 nan 0.000 0.459 65 T N -1.585 113.067 114.554 0.163 0.000 2.906 65 T HA 0.309 4.658 4.350 -0.000 0.000 0.295 65 T C 0.312 175.118 174.700 0.178 0.000 1.061 65 T CA -0.967 61.212 62.100 0.132 0.000 1.000 65 T CB 2.359 71.286 68.868 0.098 0.000 1.103 65 T HN 0.437 nan 8.240 nan 0.000 0.486 66 K N 0.364 120.819 120.400 0.093 0.000 2.361 66 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 66 K C 0.587 177.209 176.600 0.036 0.000 1.039 66 K CA 0.510 56.841 56.287 0.073 0.000 1.001 66 K CB -0.136 32.389 32.500 0.042 0.000 0.795 66 K HN 0.498 nan 8.250 nan 0.000 0.495 67 K N 3.086 123.501 120.400 0.025 0.000 2.231 67 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 67 K C -0.946 175.655 176.600 0.003 0.000 1.105 67 K CA -0.409 55.875 56.287 -0.006 0.000 0.931 67 K CB 0.107 32.584 32.500 -0.037 0.000 1.296 67 K HN 0.166 nan 8.250 nan 0.000 0.446 68 E N 5.511 125.701 120.200 -0.018 0.000 3.311 68 E HA -0.194 4.156 4.350 -0.000 0.000 0.264 68 E C -0.462 176.129 176.600 -0.015 0.000 0.875 68 E CA 0.744 57.122 56.400 -0.036 0.000 0.969 68 E CB -0.352 29.316 29.700 -0.053 0.000 0.910 68 E HN 0.525 nan 8.360 nan 0.000 0.548 69 I N 1.794 122.362 120.570 -0.003 0.000 2.396 69 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 69 I C 0.797 176.914 176.117 -0.001 0.000 1.056 69 I CA -0.525 60.785 61.300 0.018 0.000 1.365 69 I CB 0.319 38.352 38.000 0.056 0.000 1.407 69 I HN 0.291 nan 8.210 nan 0.000 0.509 70 K N 6.312 126.714 120.400 0.003 0.000 2.248 70 K HA 0.323 4.642 4.320 -0.000 0.000 0.281 70 K C -0.288 176.315 176.600 0.005 0.000 1.054 70 K CA -0.706 55.580 56.287 -0.002 0.000 0.903 70 K CB 0.707 33.206 32.500 -0.001 0.000 1.077 70 K HN 0.489 nan 8.250 nan 0.000 0.474 71 R N 3.787 124.288 120.500 0.001 0.000 2.531 71 R HA 0.130 4.469 4.340 -0.000 0.000 0.273 71 R C -1.678 174.626 176.300 0.007 0.000 1.070 71 R CA -2.019 54.085 56.100 0.007 0.000 1.112 71 R CB 0.233 30.536 30.300 0.004 0.000 1.049 71 R HN 0.562 nan 8.270 nan 0.000 0.508 72 P HA -0.114 nan 4.420 nan 0.000 0.229 72 P C 0.326 177.630 177.300 0.006 0.000 1.160 72 P CA 1.006 64.111 63.100 0.009 0.000 0.777 72 P CB 0.174 31.881 31.700 0.012 0.000 0.814 73 D N -0.887 119.516 120.400 0.005 0.000 2.363 73 D HA 0.066 4.706 4.640 -0.000 0.000 0.220 73 D C 1.486 177.786 176.300 0.000 0.000 0.994 73 D CA 0.986 54.988 54.000 0.003 0.000 0.890 73 D CB -0.621 40.181 40.800 0.003 0.000 0.906 73 D HN 0.218 nan 8.370 nan 0.000 0.530 74 G N -0.559 108.241 108.800 -0.001 0.000 2.194 74 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 74 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 74 G C 0.389 175.284 174.900 -0.008 0.000 0.987 74 G CA 0.314 45.412 45.100 -0.004 0.000 0.635 74 G HN 0.886 nan 8.290 nan 0.000 0.520 75 S N -0.430 115.264 115.700 -0.010 0.000 2.718 75 S HA 0.979 5.449 4.470 -0.000 0.000 0.300 75 S C -0.036 174.551 174.600 -0.023 0.000 1.117 75 S CA 0.496 58.685 58.200 -0.018 0.000 1.002 75 S CB 2.626 65.815 63.200 -0.018 0.000 1.092 75 S HN 2.045 nan 8.310 nan 0.000 0.542 76 A N 0.050 122.848 122.820 -0.037 0.000 2.587 76 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 76 A C -1.462 176.070 177.584 -0.086 0.000 1.087 76 A CA -0.657 51.351 52.037 -0.048 0.000 0.692 76 A CB 1.214 20.189 19.000 -0.041 0.000 1.291 76 A HN 0.979 nan 8.150 nan 0.000 0.407 77 I N 0.217 120.716 120.570 -0.118 0.000 2.689 77 I HA 0.815 4.985 4.170 -0.000 0.000 0.299 77 I C -0.317 175.616 176.117 -0.307 0.000 1.059 77 I CA -0.538 60.619 61.300 -0.239 0.000 1.055 77 I CB 1.868 39.704 38.000 -0.273 0.000 1.243 77 I HN 0.765 nan 8.210 nan 0.000 0.425 78 R N 5.946 126.181 120.500 -0.442 0.000 2.522 78 R HA 0.536 4.876 4.340 -0.000 0.000 0.283 78 R C -2.061 173.965 176.300 -0.456 0.000 1.074 78 R CA -0.435 55.461 56.100 -0.341 0.000 0.925 78 R CB 0.931 31.140 30.300 -0.151 0.000 1.205 78 R HN 0.460 nan 8.270 nan 0.000 0.436 79 F N 1.537 121.484 119.950 -0.006 0.000 2.450 79 F HA 0.297 4.824 4.527 -0.000 0.000 0.328 79 F C 1.208 177.006 175.800 -0.003 0.000 1.068 79 F CA -0.683 57.316 58.000 -0.003 0.000 1.007 79 F CB 1.126 40.126 39.000 -0.001 0.000 1.251 79 F HN 0.523 nan 8.300 nan 0.000 0.492 80 D N 0.159 120.680 120.400 0.201 0.000 2.378 80 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 80 D C -0.226 176.130 176.300 0.093 0.000 1.012 80 D CA 1.044 55.109 54.000 0.108 0.000 0.905 80 D CB -0.346 40.501 40.800 0.078 0.000 0.895 80 D HN 0.570 nan 8.370 nan 0.000 0.532 81 D N -1.542 118.927 120.400 0.115 0.000 2.643 81 D HA 0.166 4.806 4.640 -0.000 0.000 0.283 81 D C -1.035 175.296 176.300 0.052 0.000 1.242 81 D CA -0.850 53.189 54.000 0.065 0.000 0.863 81 D CB 0.020 40.844 40.800 0.039 0.000 1.382 81 D HN -0.354 nan 8.370 nan 0.000 0.444 82 N N -0.705 118.013 118.700 0.030 0.000 2.546 82 N HA 0.668 5.408 4.740 -0.000 0.000 0.238 82 N C -0.954 174.546 175.510 -0.017 0.000 0.984 82 N CA -0.386 52.671 53.050 0.011 0.000 0.935 82 N CB 1.616 40.118 38.487 0.025 0.000 1.122 82 N HN 0.633 nan 8.380 nan 0.000 0.510 83 A N 1.252 124.037 122.820 -0.059 0.000 2.350 83 A HA 0.972 5.292 4.320 -0.000 0.000 0.318 83 A C -0.766 176.766 177.584 -0.086 0.000 1.132 83 A CA -0.605 51.389 52.037 -0.071 0.000 0.811 83 A CB 1.306 20.253 19.000 -0.090 0.000 1.313 83 A HN 0.592 nan 8.150 nan 0.000 0.454 84 A N -0.428 122.348 122.820 -0.073 0.000 2.609 84 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 84 A C -1.519 176.033 177.584 -0.054 0.000 1.096 84 A CA -0.422 51.568 52.037 -0.078 0.000 0.684 84 A CB 1.115 20.073 19.000 -0.070 0.000 1.282 84 A HN 1.371 nan 8.150 nan 0.000 0.412 85 V N 1.133 121.014 119.914 -0.055 0.000 2.604 85 V HA 0.421 4.540 4.120 -0.000 0.000 0.305 85 V C -0.813 175.276 176.094 -0.009 0.000 1.043 85 V CA -0.392 61.896 62.300 -0.019 0.000 0.888 85 V CB 1.594 33.405 31.823 -0.020 0.000 0.995 85 V HN 0.683 nan 8.190 nan 0.000 0.429 86 I N 5.965 126.540 120.570 0.008 0.000 2.496 86 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 86 I C 0.048 176.185 176.117 0.034 0.000 1.080 86 I CA 0.447 61.755 61.300 0.013 0.000 1.404 86 I CB 0.352 38.357 38.000 0.009 0.000 1.403 86 I HN 0.248 nan 8.210 nan 0.000 0.539 87 I N 5.759 126.356 120.570 0.045 0.000 2.607 87 I HA 0.346 4.516 4.170 -0.000 0.000 0.305 87 I C 0.063 176.208 176.117 0.048 0.000 0.995 87 I CA -0.688 60.656 61.300 0.072 0.000 1.148 87 I CB 1.580 39.654 38.000 0.124 0.000 1.323 87 I HN 0.691 nan 8.210 nan 0.000 0.461 88 N N 2.880 121.605 118.700 0.042 0.000 2.477 88 N HA 0.126 4.866 4.740 -0.000 0.000 0.284 88 N C 0.262 175.786 175.510 0.023 0.000 1.182 88 N CA -0.373 52.692 53.050 0.025 0.000 0.949 88 N CB 0.697 39.193 38.487 0.015 0.000 1.204 88 N HN 0.345 nan 8.380 nan 0.000 0.526 89 N N 0.118 118.828 118.700 0.015 0.000 2.242 89 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 89 N C 0.288 175.802 175.510 0.006 0.000 1.005 89 N CA 1.559 54.617 53.050 0.012 0.000 0.877 89 N CB -0.088 38.404 38.487 0.007 0.000 0.983 89 N HN 0.575 nan 8.380 nan 0.000 0.439 90 Q N -0.053 119.746 119.800 -0.001 0.000 2.228 90 Q HA 0.262 4.602 4.340 -0.000 0.000 0.211 90 Q C -0.105 175.878 176.000 -0.028 0.000 0.890 90 Q CA -0.136 55.658 55.803 -0.016 0.000 0.953 90 Q CB 0.280 29.006 28.738 -0.020 0.000 1.053 90 Q HN 0.127 nan 8.270 nan 0.000 0.471 91 L N 0.105 121.326 121.223 -0.004 0.000 4.179 91 L HA -0.279 4.061 4.340 -0.000 0.000 0.418 91 L C -0.623 176.244 176.870 -0.004 0.000 1.168 91 L CA 1.306 56.150 54.840 0.007 0.000 0.972 91 L CB -2.211 39.807 42.059 -0.069 0.000 2.005 91 L HN 0.429 nan 8.230 nan 0.000 0.935 92 E N 1.237 121.440 120.200 0.005 0.000 2.214 92 E HA 0.469 4.819 4.350 -0.000 0.000 0.274 92 E C -2.016 174.611 176.600 0.045 0.000 0.977 92 E CA -2.014 54.392 56.400 0.010 0.000 0.827 92 E CB 1.126 30.820 29.700 -0.011 0.000 1.130 92 E HN 0.075 nan 8.360 nan 0.000 0.394 93 P HA 0.009 nan 4.420 nan 0.000 0.269 93 P C -0.168 177.149 177.300 0.029 0.000 1.209 93 P CA -0.010 63.120 63.100 0.050 0.000 0.776 93 P CB 0.932 32.661 31.700 0.048 0.000 0.876 94 R N 1.336 121.852 120.500 0.028 0.000 2.312 94 R HA 0.182 4.522 4.340 -0.000 0.000 0.205 94 R C 1.313 177.626 176.300 0.021 0.000 0.904 94 R CA 0.134 56.246 56.100 0.021 0.000 1.052 94 R CB 0.230 30.542 30.300 0.019 0.000 1.014 94 R HN 0.565 nan 8.270 nan 0.000 0.503 95 G N -0.135 108.679 108.800 0.024 0.000 2.557 95 G HA2 0.203 4.162 3.960 -0.000 0.000 0.302 95 G HA3 0.203 4.162 3.960 -0.000 0.000 0.302 95 G C 0.636 175.541 174.900 0.008 0.000 1.311 95 G CA -0.082 45.034 45.100 0.026 0.000 1.030 95 G HN 0.110 nan 8.290 nan 0.000 0.509 96 T N -3.704 110.850 114.554 -0.000 0.000 3.004 96 T HA 0.387 4.737 4.350 -0.000 0.000 0.266 96 T C 0.918 175.578 174.700 -0.066 0.000 0.986 96 T CA -0.167 61.920 62.100 -0.022 0.000 0.902 96 T CB 0.376 69.238 68.868 -0.009 0.000 1.118 96 T HN 0.317 nan 8.240 nan 0.000 0.522 97 R N -0.010 120.429 120.500 -0.103 0.000 3.121 97 R HA 0.880 5.220 4.340 -0.000 0.000 0.242 97 R C -1.557 174.551 176.300 -0.321 0.000 1.402 97 R CA -0.753 55.182 56.100 -0.275 0.000 1.042 97 R CB 1.407 31.453 30.300 -0.423 0.000 1.410 97 R HN 0.175 nan 8.270 nan 0.000 0.494 98 V N 0.881 120.404 119.914 -0.651 0.000 2.901 98 V HA 0.435 4.555 4.120 -0.000 0.000 0.257 98 V C -2.024 173.701 176.094 -0.614 0.000 1.709 98 V CA -0.702 61.358 62.300 -0.400 0.000 0.926 98 V CB 1.629 33.351 31.823 -0.169 0.000 1.291 98 V HN 0.597 nan 8.190 nan 0.000 0.460 99 F N 4.432 124.364 119.950 -0.029 0.000 2.579 99 F HA 0.964 5.491 4.527 -0.000 0.000 0.324 99 F C 0.950 176.727 175.800 -0.038 0.000 1.058 99 F CA -0.023 57.961 58.000 -0.026 0.000 0.944 99 F CB 1.950 40.937 39.000 -0.021 0.000 1.245 99 F HN 1.221 nan 8.300 nan 0.000 0.477 100 G N 1.368 110.268 108.800 0.166 0.000 2.915 100 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.337 100 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.337 100 G C -3.060 171.853 174.900 0.021 0.000 1.477 100 G CA -1.409 43.739 45.100 0.080 0.000 0.916 100 G HN 0.479 nan 8.290 nan 0.000 0.550 101 P HA 0.490 nan 4.420 nan 0.000 0.272 101 P C 0.084 177.300 177.300 -0.139 0.000 1.254 101 P CA 0.506 63.615 63.100 0.015 0.000 0.795 101 P CB 0.817 32.630 31.700 0.189 0.000 1.022 102 V N -4.878 114.977 119.914 -0.099 0.000 3.077 102 V HA 0.801 4.921 4.120 -0.000 0.000 0.299 102 V C -0.936 175.156 176.094 -0.002 0.000 1.276 102 V CA -1.502 60.693 62.300 -0.175 0.000 0.993 102 V CB 1.291 33.054 31.823 -0.099 0.000 1.076 102 V HN 0.631 nan 8.190 nan 0.000 0.434 103 A N 3.407 126.236 122.820 0.015 0.000 2.363 103 A HA 0.595 4.915 4.320 -0.000 0.000 0.270 103 A C 1.218 178.850 177.584 0.080 0.000 1.121 103 A CA -0.022 52.115 52.037 0.166 0.000 0.800 103 A CB 0.377 19.498 19.000 0.202 0.000 1.052 103 A HN 1.278 nan 8.150 nan 0.000 0.493 104 R N 1.207 121.759 120.500 0.087 0.000 2.341 104 R HA -0.124 4.216 4.340 -0.000 0.000 0.213 104 R C 0.325 176.659 176.300 0.058 0.000 1.082 104 R CA 1.625 57.762 56.100 0.062 0.000 1.017 104 R CB -0.224 30.109 30.300 0.055 0.000 0.860 104 R HN 0.716 nan 8.270 nan 0.000 0.473 105 E N 1.420 121.655 120.200 0.058 0.000 2.265 105 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 105 E C 1.777 178.411 176.600 0.056 0.000 0.996 105 E CA 0.882 57.314 56.400 0.053 0.000 0.832 105 E CB -0.118 29.610 29.700 0.047 0.000 0.756 105 E HN 0.356 nan 8.360 nan 0.000 0.491 106 L N 0.038 121.286 121.223 0.042 0.000 2.012 106 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 106 L C 2.612 179.583 176.870 0.168 0.000 1.073 106 L CA 1.425 56.303 54.840 0.063 0.000 0.748 106 L CB -0.337 41.733 42.059 0.019 0.000 0.891 106 L HN 0.116 nan 8.230 nan 0.000 0.431 107 R N 0.465 121.031 120.500 0.112 0.000 2.070 107 R HA -0.200 4.140 4.340 -0.000 0.000 0.233 107 R C 2.182 178.538 176.300 0.093 0.000 1.137 107 R CA 1.903 58.062 56.100 0.098 0.000 0.945 107 R CB -0.144 30.194 30.300 0.062 0.000 0.845 107 R HN 0.403 nan 8.270 nan 0.000 0.430 108 E N 0.222 120.468 120.200 0.078 0.000 2.114 108 E HA -0.222 4.127 4.350 -0.000 0.000 0.199 108 E C 1.829 178.481 176.600 0.087 0.000 1.008 108 E CA 1.224 57.664 56.400 0.067 0.000 0.810 108 E CB -0.004 29.730 29.700 0.057 0.000 0.739 108 E HN 0.164 nan 8.360 nan 0.000 0.456 109 K N -0.637 119.845 120.400 0.136 0.000 2.432 109 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 109 K C 1.050 177.784 176.600 0.225 0.000 1.038 109 K CA 0.843 57.249 56.287 0.199 0.000 0.986 109 K CB 0.683 33.331 32.500 0.247 0.000 0.782 109 K HN 0.339 nan 8.250 nan 0.000 0.485 110 G N 1.137 110.035 108.800 0.164 0.000 2.141 110 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.195 110 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 110 G C -0.218 174.564 174.900 -0.197 0.000 1.012 110 G CA -0.569 44.521 45.100 -0.017 0.000 0.696 110 G HN 0.214 nan 8.290 nan 0.000 0.508 111 F N 1.205 121.153 119.950 -0.003 0.000 2.434 111 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 111 F C 1.900 177.695 175.800 -0.010 0.000 1.222 111 F CA -1.179 56.816 58.000 -0.007 0.000 1.207 111 F CB 0.573 39.568 39.000 -0.009 0.000 1.466 111 F HN -0.015 nan 8.300 nan 0.000 0.545 112 M N 0.032 119.661 119.600 0.048 0.000 2.084 112 M HA -0.210 4.270 4.480 -0.000 0.000 0.259 112 M C 2.200 178.521 176.300 0.035 0.000 1.072 112 M CA 1.812 57.131 55.300 0.032 0.000 1.107 112 M CB -0.997 31.599 32.600 -0.007 0.000 1.299 112 M HN 0.317 nan 8.290 nan 0.000 0.413 113 K N 0.079 120.491 120.400 0.021 0.000 2.127 113 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 113 K C 1.932 178.545 176.600 0.022 0.000 1.047 113 K CA 1.248 57.543 56.287 0.014 0.000 0.927 113 K CB -0.307 32.197 32.500 0.006 0.000 0.716 113 K HN 0.287 nan 8.250 nan 0.000 0.450 114 I N 0.687 121.291 120.570 0.057 0.000 2.113 114 I HA -0.227 3.943 4.170 -0.000 0.000 0.238 114 I C 2.422 178.549 176.117 0.017 0.000 1.070 114 I CA 1.262 62.586 61.300 0.041 0.000 1.332 114 I CB -1.587 36.460 38.000 0.079 0.000 1.044 114 I HN -0.088 nan 8.210 nan 0.000 0.402 115 V N 2.081 122.018 119.914 0.039 0.000 2.250 115 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 115 V C 2.917 179.015 176.094 0.007 0.000 1.060 115 V CA 2.658 64.973 62.300 0.024 0.000 1.030 115 V CB -1.395 30.454 31.823 0.043 0.000 0.643 115 V HN 0.619 nan 8.190 nan 0.000 0.445 116 S N -0.065 115.638 115.700 0.005 0.000 2.368 116 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 116 S C 2.041 176.628 174.600 -0.022 0.000 1.029 116 S CA 1.641 59.837 58.200 -0.006 0.000 0.988 116 S CB -0.719 62.478 63.200 -0.005 0.000 0.838 116 S HN 0.475 nan 8.310 nan 0.000 0.462 117 L N 1.606 122.810 121.223 -0.031 0.000 2.131 117 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 117 L C 1.589 178.410 176.870 -0.082 0.000 1.092 117 L CA 0.593 55.398 54.840 -0.060 0.000 0.759 117 L CB -0.798 41.222 42.059 -0.064 0.000 0.903 117 L HN 0.473 nan 8.230 nan 0.000 0.435 118 A N 0.693 123.476 122.820 -0.061 0.000 2.546 118 A HA 0.076 4.396 4.320 -0.000 0.000 0.243 118 A C -1.539 176.015 177.584 -0.050 0.000 1.063 118 A CA -0.660 51.339 52.037 -0.063 0.000 0.757 118 A CB -0.374 18.604 19.000 -0.037 0.000 0.991 118 A HN 0.195 nan 8.150 nan 0.000 0.503 119 P HA 0.080 nan 4.420 nan 0.000 0.258 119 P C -0.260 177.041 177.300 0.002 0.000 1.403 119 P CA 0.644 63.728 63.100 -0.028 0.000 0.826 119 P CB -0.302 31.383 31.700 -0.026 0.000 1.414 120 E N -1.551 118.654 120.200 0.007 0.000 3.703 120 E HA 0.116 4.466 4.350 -0.000 0.000 0.328 120 E C -2.101 174.523 176.600 0.039 0.000 1.142 120 E CA -0.449 55.967 56.400 0.027 0.000 0.894 120 E CB 0.149 29.875 29.700 0.042 0.000 1.117 120 E HN -0.266 nan 8.360 nan 0.000 0.528 121 V N 5.906 125.847 119.914 0.045 0.000 2.350 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.285 121 V C 0.172 176.315 176.094 0.081 0.000 1.014 121 V CA -0.387 61.949 62.300 0.060 0.000 0.831 121 V CB 0.876 32.724 31.823 0.043 0.000 1.000 121 V HN 0.571 nan 8.190 nan 0.000 0.433 122 L N 0.000 121.303 121.223 0.134 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.913 54.840 0.122 0.000 0.813 122 L CB 0.000 42.145 42.059 0.142 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502