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 3oh5_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 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.445 32.600 -0.259 0.000 1.302 2 I N 3.432 124.064 120.570 0.104 0.000 2.499 2 I HA 0.611 4.781 4.170 -0.000 0.000 0.296 2 I C 0.073 176.286 176.117 0.160 0.000 0.992 2 I CA 0.304 61.669 61.300 0.108 0.000 1.297 2 I CB 1.581 39.622 38.000 0.067 0.000 1.410 2 I HN 0.933 nan 8.210 nan 0.000 0.507 3 Q N 7.309 127.189 119.800 0.134 0.000 2.590 3 Q HA 0.524 4.864 4.340 -0.000 0.000 0.295 3 Q C -3.089 172.955 176.000 0.073 0.000 0.973 3 Q CA -1.762 54.108 55.803 0.113 0.000 0.768 3 Q CB 2.735 31.569 28.738 0.161 0.000 1.479 3 Q HN 0.251 nan 8.270 nan 0.000 0.419 4 P HA -0.107 nan 4.420 nan 0.000 0.260 4 P C -0.300 177.034 177.300 0.056 0.000 1.172 4 P CA 0.945 64.067 63.100 0.037 0.000 0.760 4 P CB 0.766 32.477 31.700 0.018 0.000 0.773 5 Q N -1.206 118.638 119.800 0.072 0.000 6.516 5 Q HA -0.085 4.255 4.340 -0.000 0.000 0.310 5 Q C 0.156 176.260 176.000 0.173 0.000 0.961 5 Q CA 1.166 57.034 55.803 0.109 0.000 0.731 5 Q CB -2.389 26.398 28.738 0.082 0.000 0.457 5 Q HN 0.497 nan 8.270 nan 0.000 0.997 6 T N 1.737 116.376 114.554 0.142 0.000 2.932 6 T HA 0.255 4.605 4.350 -0.000 0.000 0.312 6 T C -0.175 174.667 174.700 0.237 0.000 1.071 6 T CA 0.377 62.576 62.100 0.166 0.000 1.128 6 T CB 0.168 69.101 68.868 0.109 0.000 0.984 6 T HN 0.015 nan 8.240 nan 0.000 0.549 7 Y N 2.225 122.531 120.300 0.011 0.000 2.341 7 Y HA 0.459 5.009 4.550 -0.000 0.000 0.337 7 Y C -0.131 175.770 175.900 0.002 0.000 1.014 7 Y CA -1.300 56.803 58.100 0.005 0.000 1.111 7 Y CB 1.009 39.471 38.460 0.003 0.000 1.194 7 Y HN 0.290 nan 8.280 nan 0.000 0.462 8 L N 3.395 124.632 121.223 0.024 0.000 2.341 8 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 8 L C -0.129 176.739 176.870 -0.002 0.000 1.005 8 L CA -1.101 53.745 54.840 0.009 0.000 0.818 8 L CB 1.753 43.795 42.059 -0.028 0.000 1.259 8 L HN 0.566 nan 8.230 nan 0.000 0.418 9 E N 2.065 122.273 120.200 0.013 0.000 2.344 9 E HA 0.208 4.558 4.350 -0.000 0.000 0.270 9 E C -0.504 176.089 176.600 -0.012 0.000 1.021 9 E CA -0.179 56.223 56.400 0.005 0.000 0.887 9 E CB 1.111 30.815 29.700 0.007 0.000 0.997 9 E HN 0.366 nan 8.360 nan 0.000 0.429 10 V N 2.310 122.219 119.914 -0.009 0.000 2.406 10 V HA 0.678 4.798 4.120 -0.000 0.000 0.272 10 V C 0.224 176.347 176.094 0.048 0.000 1.043 10 V CA -0.186 62.115 62.300 0.002 0.000 0.915 10 V CB 1.113 32.936 31.823 -0.001 0.000 0.988 10 V HN 0.703 nan 8.190 nan 0.000 0.466 11 A N 4.595 127.454 122.820 0.065 0.000 3.293 11 A HA 0.675 4.995 4.320 -0.000 0.000 0.282 11 A C -0.008 177.727 177.584 0.251 0.000 1.394 11 A CA 0.009 52.147 52.037 0.169 0.000 1.118 11 A CB -1.048 17.995 19.000 0.072 0.000 1.133 11 A HN 1.203 nan 8.150 nan 0.000 0.627 12 D N -1.963 118.637 120.400 0.334 0.000 2.692 12 D HA 0.107 4.747 4.640 -0.000 0.000 0.290 12 D C -0.298 176.276 176.300 0.457 0.000 1.281 12 D CA -0.589 53.565 54.000 0.257 0.000 0.804 12 D CB -0.118 40.703 40.800 0.034 0.000 1.331 12 D HN 0.008 nan 8.370 nan 0.000 0.432 13 N N -1.194 117.687 118.700 0.301 0.000 2.362 13 N HA 0.025 4.765 4.740 -0.000 0.000 0.204 13 N C 0.632 176.211 175.510 0.114 0.000 1.166 13 N CA 0.002 53.208 53.050 0.260 0.000 0.831 13 N CB -0.280 38.341 38.487 0.224 0.000 1.008 13 N HN 0.391 nan 8.380 nan 0.000 0.472 14 T N -0.196 114.409 114.554 0.084 0.000 2.751 14 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 14 T C 1.564 176.288 174.700 0.039 0.000 1.045 14 T CA 2.176 64.303 62.100 0.044 0.000 1.142 14 T CB -0.592 68.295 68.868 0.031 0.000 0.851 14 T HN 0.684 nan 8.240 nan 0.000 0.474 15 G N 0.563 109.393 108.800 0.049 0.000 2.254 15 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.225 15 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.225 15 G C 0.302 175.211 174.900 0.014 0.000 1.003 15 G CA 0.035 45.152 45.100 0.028 0.000 0.622 15 G HN 0.969 nan 8.290 nan 0.000 0.507 16 A N 0.053 122.880 122.820 0.012 0.000 2.425 16 A HA 0.729 5.049 4.320 -0.000 0.000 0.242 16 A C 1.376 178.957 177.584 -0.005 0.000 1.077 16 A CA 1.041 53.076 52.037 -0.003 0.000 0.781 16 A CB 0.470 19.463 19.000 -0.012 0.000 1.020 16 A HN 0.263 nan 8.150 nan 0.000 0.494 17 R N 0.230 120.721 120.500 -0.015 0.000 2.197 17 R HA 0.244 4.584 4.340 -0.000 0.000 0.188 17 R C -0.186 176.105 176.300 -0.016 0.000 1.015 17 R CA 1.037 57.128 56.100 -0.016 0.000 1.132 17 R CB -0.242 30.051 30.300 -0.012 0.000 1.134 17 R HN 0.761 nan 8.270 nan 0.000 0.560 18 K N 0.867 121.252 120.400 -0.025 0.000 2.378 18 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 18 K C -0.571 175.925 176.600 -0.174 0.000 0.931 18 K CA -0.452 55.803 56.287 -0.054 0.000 0.794 18 K CB 2.607 35.133 32.500 0.043 0.000 1.181 18 K HN 0.050 nan 8.250 nan 0.000 0.425 19 I N -0.654 119.773 120.570 -0.238 0.000 2.740 19 I HA 0.557 4.727 4.170 -0.000 0.000 0.303 19 I C -0.831 174.995 176.117 -0.485 0.000 1.044 19 I CA -1.129 59.988 61.300 -0.306 0.000 1.064 19 I CB 2.098 40.001 38.000 -0.161 0.000 1.249 19 I HN 0.581 nan 8.210 nan 0.000 0.433 20 M N 6.564 125.873 119.600 -0.484 0.000 2.167 20 M HA 0.396 4.876 4.480 -0.000 0.000 0.333 20 M C -0.616 175.602 176.300 -0.136 0.000 1.030 20 M CA -0.500 54.571 55.300 -0.380 0.000 0.963 20 M CB 1.315 33.717 32.600 -0.330 0.000 1.589 20 M HN 0.993 nan 8.290 nan 0.000 0.431 21 C N 6.623 125.887 119.300 -0.059 0.000 2.648 21 C HA 0.115 4.575 4.460 -0.000 0.000 0.406 21 C C 1.501 176.486 174.990 -0.008 0.000 1.406 21 C CA -0.475 58.529 59.018 -0.024 0.000 1.610 21 C CB -0.734 27.009 27.740 0.006 0.000 2.451 21 C HN 1.012 nan 8.230 nan 0.000 0.608 22 I N 3.729 124.290 120.570 -0.015 0.000 2.400 22 I HA 0.208 4.378 4.170 -0.000 0.000 0.248 22 I C 1.283 177.399 176.117 -0.001 0.000 1.109 22 I CA 1.182 62.479 61.300 -0.006 0.000 1.425 22 I CB -0.688 37.305 38.000 -0.011 0.000 1.094 22 I HN 0.883 nan 8.210 nan 0.000 0.425 23 R N -0.902 119.596 120.500 -0.002 0.000 2.710 23 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 23 R C -1.764 174.537 176.300 0.001 0.000 1.021 23 R CA -0.562 55.537 56.100 -0.002 0.000 0.889 23 R CB 1.897 32.195 30.300 -0.003 0.000 1.243 23 R HN -0.211 nan 8.270 nan 0.000 0.464 24 V N 5.429 125.343 119.914 0.000 0.000 2.347 24 V HA 0.424 4.543 4.120 -0.000 0.000 0.280 24 V C -0.640 175.457 176.094 0.006 0.000 1.021 24 V CA -0.653 61.651 62.300 0.007 0.000 0.847 24 V CB 1.178 33.008 31.823 0.012 0.000 0.990 24 V HN 0.765 nan 8.190 nan 0.000 0.444 25 L N 8.343 129.574 121.223 0.015 0.000 2.382 25 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 25 L C 0.867 177.751 176.870 0.023 0.000 1.291 25 L CA 0.175 55.025 54.840 0.017 0.000 1.176 25 L CB -0.597 41.476 42.059 0.024 0.000 1.373 25 L HN 0.748 nan 8.230 nan 0.000 0.426 26 K N 0.715 121.124 120.400 0.015 0.000 3.430 26 K HA 0.466 4.786 4.320 -0.000 0.000 0.275 26 K C 0.852 177.457 176.600 0.007 0.000 0.982 26 K CA -0.393 55.904 56.287 0.016 0.000 1.580 26 K CB -0.009 32.502 32.500 0.018 0.000 3.291 26 K HN 0.375 nan 8.250 nan 0.000 0.986 27 G N 0.387 109.188 108.800 0.002 0.000 2.590 27 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.276 27 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.276 27 G C 0.913 175.809 174.900 -0.007 0.000 1.337 27 G CA 0.467 45.566 45.100 -0.002 0.000 1.030 27 G HN 0.459 nan 8.290 nan 0.000 0.534 28 S N -0.859 114.837 115.700 -0.007 0.000 2.428 28 S HA -0.248 4.222 4.470 -0.000 0.000 0.240 28 S C 1.375 175.965 174.600 -0.017 0.000 1.036 28 S CA 2.321 60.515 58.200 -0.010 0.000 1.009 28 S CB -0.481 62.714 63.200 -0.009 0.000 0.803 28 S HN 0.987 nan 8.310 nan 0.000 0.486 29 N N -1.168 117.519 118.700 -0.023 0.000 2.228 29 N HA 0.405 5.145 4.740 -0.000 0.000 0.237 29 N C -0.258 175.219 175.510 -0.056 0.000 1.382 29 N CA 0.015 53.043 53.050 -0.036 0.000 0.787 29 N CB 0.264 38.732 38.487 -0.032 0.000 1.320 29 N HN 0.360 nan 8.380 nan 0.000 0.507 30 A N 1.063 123.853 122.820 -0.050 0.000 2.531 30 A HA 0.154 4.474 4.320 -0.000 0.000 0.236 30 A C 1.119 178.621 177.584 -0.137 0.000 1.062 30 A CA -0.066 51.932 52.037 -0.066 0.000 0.760 30 A CB 0.521 19.503 19.000 -0.030 0.000 0.995 30 A HN 0.250 nan 8.150 nan 0.000 0.501 31 K N 0.780 121.037 120.400 -0.239 0.000 2.029 31 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 31 K C -0.297 175.884 176.600 -0.697 0.000 1.042 31 K CA 1.447 57.394 56.287 -0.566 0.000 0.949 31 K CB -0.196 31.792 32.500 -0.853 0.000 0.740 31 K HN 0.774 nan 8.250 nan 0.000 0.442 32 Y N -0.675 119.634 120.300 0.014 0.000 2.598 32 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 32 Y C -0.160 175.748 175.900 0.014 0.000 1.038 32 Y CA -1.471 56.637 58.100 0.015 0.000 1.100 32 Y CB 1.409 39.879 38.460 0.016 0.000 1.281 32 Y HN -0.077 nan 8.280 nan 0.000 0.488 33 A N 0.795 123.719 122.820 0.174 0.000 2.325 33 A HA 0.751 5.071 4.320 -0.000 0.000 0.333 33 A C -0.270 177.368 177.584 0.091 0.000 1.155 33 A CA -0.407 51.691 52.037 0.101 0.000 0.814 33 A CB 1.415 20.450 19.000 0.059 0.000 1.206 33 A HN 0.715 nan 8.150 nan 0.000 0.482 34 T N -0.226 114.367 114.554 0.064 0.000 2.773 34 T HA 0.526 4.876 4.350 -0.000 0.000 0.278 34 T C -0.362 174.348 174.700 0.017 0.000 1.011 34 T CA -0.006 62.121 62.100 0.045 0.000 1.014 34 T CB 0.829 69.729 68.868 0.052 0.000 1.293 34 T HN 1.355 nan 8.240 nan 0.000 0.554 35 V N 1.545 121.467 119.914 0.013 0.000 2.625 35 V HA 0.427 4.547 4.120 -0.000 0.000 0.305 35 V C 1.662 177.740 176.094 -0.027 0.000 1.055 35 V CA 0.570 62.857 62.300 -0.021 0.000 1.209 35 V CB -0.552 31.276 31.823 0.009 0.000 0.877 35 V HN 1.458 nan 8.190 nan 0.000 0.489 36 G N 2.423 111.162 108.800 -0.101 0.000 2.176 36 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.232 36 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.232 36 G C -0.163 174.737 174.900 -0.001 0.000 0.986 36 G CA 0.116 45.161 45.100 -0.092 0.000 0.643 36 G HN 0.785 nan 8.290 nan 0.000 0.522 37 D N -0.059 120.335 120.400 -0.010 0.000 2.294 37 D HA 0.591 5.231 4.640 -0.000 0.000 0.250 37 D C 0.529 176.839 176.300 0.017 0.000 1.058 37 D CA -0.229 53.795 54.000 0.039 0.000 0.950 37 D CB 1.973 42.797 40.800 0.041 0.000 1.158 37 D HN 0.165 nan 8.370 nan 0.000 0.453 38 V N 1.636 121.586 119.914 0.059 0.000 2.532 38 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 38 V C 0.441 176.551 176.094 0.026 0.000 1.041 38 V CA -0.712 61.618 62.300 0.051 0.000 0.926 38 V CB 1.242 33.123 31.823 0.097 0.000 0.992 38 V HN 0.417 nan 8.190 nan 0.000 0.457 39 I N 1.488 122.064 120.570 0.010 0.000 2.934 39 I HA 0.832 5.002 4.170 -0.000 0.000 0.306 39 I C -0.749 175.367 176.117 -0.000 0.000 1.110 39 I CA -1.021 60.281 61.300 0.004 0.000 1.019 39 I CB 2.293 40.291 38.000 -0.003 0.000 1.227 39 I HN 0.282 nan 8.210 nan 0.000 0.434 40 V N 2.651 122.564 119.914 -0.002 0.000 2.837 40 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 40 V C 0.324 176.407 176.094 -0.018 0.000 1.059 40 V CA -0.142 62.154 62.300 -0.008 0.000 1.004 40 V CB 1.237 33.057 31.823 -0.004 0.000 1.045 40 V HN 1.074 nan 8.190 nan 0.000 0.465 41 A N 1.693 124.496 122.820 -0.028 0.000 2.573 41 A HA 0.612 4.932 4.320 -0.000 0.000 0.299 41 A C -0.452 177.098 177.584 -0.056 0.000 1.060 41 A CA -0.078 51.930 52.037 -0.048 0.000 0.736 41 A CB 1.354 20.316 19.000 -0.063 0.000 1.280 41 A HN 1.067 nan 8.150 nan 0.000 0.401 42 S N 1.070 116.730 115.700 -0.067 0.000 2.580 42 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 42 S C -0.015 174.523 174.600 -0.103 0.000 1.329 42 S CA -0.228 57.932 58.200 -0.066 0.000 1.036 42 S CB 0.686 63.856 63.200 -0.051 0.000 0.919 42 S HN 1.425 nan 8.310 nan 0.000 0.515 43 V N 6.174 126.041 119.914 -0.077 0.000 2.339 43 V HA 0.267 4.387 4.120 -0.000 0.000 0.261 43 V C 0.986 177.033 176.094 -0.079 0.000 1.058 43 V CA -0.454 61.797 62.300 -0.083 0.000 0.897 43 V CB 0.660 32.454 31.823 -0.048 0.000 1.052 43 V HN 0.860 nan 8.190 nan 0.000 0.480 44 K N 3.346 123.669 120.400 -0.128 0.000 2.314 44 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 44 K C 0.616 177.213 176.600 -0.005 0.000 1.045 44 K CA 0.520 56.764 56.287 -0.071 0.000 0.988 44 K CB 0.397 32.816 32.500 -0.135 0.000 0.783 44 K HN 0.955 nan 8.250 nan 0.000 0.484 45 E N -1.093 119.095 120.200 -0.021 0.000 2.363 45 E HA 0.643 4.993 4.350 -0.000 0.000 0.281 45 E C -1.562 175.033 176.600 -0.008 0.000 0.953 45 E CA -0.946 55.456 56.400 0.004 0.000 0.778 45 E CB 1.773 31.492 29.700 0.033 0.000 1.220 45 E HN -0.079 nan 8.360 nan 0.000 0.431 46 A N 2.210 125.028 122.820 -0.004 0.000 2.594 46 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 46 A C -1.306 176.277 177.584 -0.003 0.000 1.105 46 A CA -0.790 51.244 52.037 -0.005 0.000 0.694 46 A CB 1.060 20.056 19.000 -0.007 0.000 1.291 46 A HN 0.461 nan 8.150 nan 0.000 0.410 47 I N 1.082 121.650 120.570 -0.003 0.000 2.823 47 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 47 I C -1.172 174.945 176.117 0.001 0.000 1.091 47 I CA -1.595 59.704 61.300 -0.003 0.000 1.365 47 I CB 0.384 38.382 38.000 -0.004 0.000 1.427 47 I HN 0.480 nan 8.210 nan 0.000 0.583 48 P HA -0.161 nan 4.420 nan 0.000 0.213 48 P C 0.926 178.229 177.300 0.004 0.000 1.176 48 P CA 1.534 64.635 63.100 0.002 0.000 0.919 48 P CB 0.135 31.836 31.700 0.002 0.000 0.791 49 R N -0.226 120.277 120.500 0.005 0.000 2.328 49 R HA 0.156 4.496 4.340 -0.000 0.000 0.200 49 R C 1.131 177.436 176.300 0.008 0.000 0.983 49 R CA 0.150 56.254 56.100 0.007 0.000 1.062 49 R CB -1.608 28.697 30.300 0.008 0.000 0.956 49 R HN 0.184 nan 8.270 nan 0.000 0.479 50 G N 0.612 109.417 108.800 0.008 0.000 2.341 50 G HA2 0.018 3.977 3.960 -0.000 0.000 0.231 50 G HA3 0.018 3.977 3.960 -0.000 0.000 0.231 50 G C 1.046 175.952 174.900 0.009 0.000 1.206 50 G CA 0.364 45.470 45.100 0.010 0.000 0.865 50 G HN 0.310 nan 8.290 nan 0.000 0.515 51 A N 1.385 124.212 122.820 0.012 0.000 2.225 51 A HA 0.349 4.669 4.320 -0.000 0.000 0.215 51 A C 0.834 178.421 177.584 0.006 0.000 1.164 51 A CA 1.067 53.109 52.037 0.009 0.000 0.710 51 A CB 0.005 19.011 19.000 0.011 0.000 0.780 51 A HN 0.881 nan 8.150 nan 0.000 0.473 52 V N 0.204 120.121 119.914 0.005 0.000 2.851 52 V HA 0.290 4.410 4.120 -0.000 0.000 0.307 52 V C -0.742 175.351 176.094 -0.001 0.000 1.129 52 V CA -1.201 61.099 62.300 0.001 0.000 0.932 52 V CB 2.232 34.054 31.823 -0.001 0.000 1.024 52 V HN 0.304 nan 8.190 nan 0.000 0.426 53 K N 1.578 121.976 120.400 -0.003 0.000 2.211 53 K HA 0.593 4.913 4.320 -0.000 0.000 0.237 53 K C -0.379 176.217 176.600 -0.007 0.000 1.002 53 K CA -0.852 55.433 56.287 -0.003 0.000 0.885 53 K CB 1.872 34.371 32.500 -0.002 0.000 1.136 53 K HN 0.672 nan 8.250 nan 0.000 0.448 54 E N -0.031 120.165 120.200 -0.006 0.000 2.415 54 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 54 E C 0.682 177.277 176.600 -0.008 0.000 0.995 54 E CA 0.910 57.305 56.400 -0.008 0.000 0.915 54 E CB 0.236 29.935 29.700 -0.001 0.000 0.951 54 E HN 0.882 nan 8.360 nan 0.000 0.449 55 G N 3.511 112.302 108.800 -0.014 0.000 2.232 55 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 55 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 55 G C -0.253 174.639 174.900 -0.013 0.000 0.996 55 G CA -0.162 44.931 45.100 -0.011 0.000 0.626 55 G HN 0.585 nan 8.290 nan 0.000 0.509 56 D N 1.040 121.431 120.400 -0.015 0.000 2.450 56 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 56 D C 0.683 176.971 176.300 -0.018 0.000 1.162 56 D CA 0.091 54.083 54.000 -0.013 0.000 0.879 56 D CB 1.539 42.332 40.800 -0.012 0.000 1.163 56 D HN 0.212 nan 8.370 nan 0.000 0.472 57 V N 3.618 123.523 119.914 -0.015 0.000 2.427 57 V HA 0.281 4.401 4.120 -0.000 0.000 0.268 57 V C 0.556 176.641 176.094 -0.014 0.000 1.046 57 V CA -0.218 62.073 62.300 -0.016 0.000 0.970 57 V CB 0.850 32.667 31.823 -0.011 0.000 1.001 57 V HN 0.421 nan 8.190 nan 0.000 0.476 58 V N 3.895 123.798 119.914 -0.019 0.000 3.130 58 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 58 V C -0.701 175.386 176.094 -0.012 0.000 1.158 58 V CA -1.108 61.183 62.300 -0.014 0.000 1.029 58 V CB 2.492 34.305 31.823 -0.017 0.000 1.057 58 V HN 0.716 nan 8.190 nan 0.000 0.436 59 K N 1.588 121.986 120.400 -0.004 0.000 2.123 59 K HA 0.911 5.231 4.320 -0.000 0.000 0.259 59 K C -0.505 176.095 176.600 -0.000 0.000 0.960 59 K CA -0.158 56.130 56.287 0.003 0.000 0.872 59 K CB 1.912 34.422 32.500 0.017 0.000 1.079 59 K HN 1.288 nan 8.250 nan 0.000 0.440 60 A N 1.120 123.936 122.820 -0.006 0.000 2.610 60 A HA 0.508 4.827 4.320 -0.000 0.000 0.291 60 A C -1.829 175.729 177.584 -0.044 0.000 1.086 60 A CA -0.680 51.343 52.037 -0.024 0.000 0.677 60 A CB 1.756 20.733 19.000 -0.038 0.000 1.278 60 A HN 0.420 nan 8.150 nan 0.000 0.414 61 V N 1.649 121.501 119.914 -0.103 0.000 2.448 61 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 61 V C -0.342 175.623 176.094 -0.215 0.000 1.025 61 V CA -0.524 61.656 62.300 -0.199 0.000 0.859 61 V CB 1.381 32.930 31.823 -0.457 0.000 0.988 61 V HN 0.970 nan 8.190 nan 0.000 0.431 62 V N 7.370 127.186 119.914 -0.164 0.000 2.617 62 V HA 0.036 4.156 4.120 -0.000 0.000 0.304 62 V C 1.167 177.144 176.094 -0.196 0.000 1.040 62 V CA 1.296 63.513 62.300 -0.137 0.000 1.149 62 V CB 1.263 33.039 31.823 -0.079 0.000 0.914 62 V HN 1.052 nan 8.190 nan 0.000 0.487 63 V N 2.700 122.498 119.914 -0.193 0.000 3.502 63 V HA 0.534 4.653 4.120 -0.000 0.000 0.288 63 V C 0.501 176.421 176.094 -0.291 0.000 1.461 63 V CA 0.045 62.209 62.300 -0.227 0.000 1.029 63 V CB 0.069 31.759 31.823 -0.221 0.000 0.843 63 V HN 0.767 nan 8.190 nan 0.000 0.438 64 R N 0.066 120.401 120.500 -0.275 0.000 2.561 64 R HA 0.585 4.925 4.340 -0.000 0.000 0.266 64 R C -1.451 174.768 176.300 -0.135 0.000 1.091 64 R CA 0.430 56.271 56.100 -0.432 0.000 0.927 64 R CB 2.174 32.094 30.300 -0.633 0.000 1.240 64 R HN 0.398 nan 8.270 nan 0.000 0.449 65 T N 0.986 115.580 114.554 0.067 0.000 2.916 65 T HA 0.224 4.573 4.350 -0.000 0.000 0.298 65 T C 0.357 175.170 174.700 0.189 0.000 1.031 65 T CA -0.666 61.504 62.100 0.118 0.000 0.993 65 T CB 1.788 70.706 68.868 0.083 0.000 1.045 65 T HN 0.624 nan 8.240 nan 0.000 0.454 66 K N 2.622 123.088 120.400 0.111 0.000 2.217 66 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 66 K C 0.685 177.318 176.600 0.054 0.000 1.051 66 K CA 0.923 57.265 56.287 0.091 0.000 0.952 66 K CB -0.026 32.509 32.500 0.057 0.000 0.736 66 K HN 0.448 nan 8.250 nan 0.000 0.453 67 K N 2.472 122.895 120.400 0.038 0.000 2.234 67 K HA 0.012 4.332 4.320 -0.000 0.000 0.282 67 K C -0.680 175.931 176.600 0.018 0.000 1.039 67 K CA -0.465 55.826 56.287 0.006 0.000 0.928 67 K CB 0.573 33.056 32.500 -0.028 0.000 1.039 67 K HN 0.204 nan 8.250 nan 0.000 0.470 68 E N 4.117 124.313 120.200 -0.005 0.000 2.436 68 E HA -0.006 4.344 4.350 -0.000 0.000 0.262 68 E C -0.677 175.922 176.600 -0.001 0.000 1.063 68 E CA 0.123 56.514 56.400 -0.015 0.000 0.944 68 E CB 0.456 30.134 29.700 -0.036 0.000 0.950 68 E HN 0.505 nan 8.360 nan 0.000 0.444 69 I N 1.922 122.495 120.570 0.006 0.000 2.404 69 I HA 0.234 4.403 4.170 -0.000 0.000 0.293 69 I C 0.363 176.484 176.117 0.006 0.000 0.992 69 I CA -0.634 60.678 61.300 0.019 0.000 1.149 69 I CB 1.610 39.639 38.000 0.049 0.000 1.315 69 I HN 0.319 nan 8.210 nan 0.000 0.446 70 K N 6.047 126.451 120.400 0.007 0.000 2.205 70 K HA 0.499 4.818 4.320 -0.000 0.000 0.279 70 K C -0.483 176.123 176.600 0.011 0.000 1.027 70 K CA -0.696 55.593 56.287 0.003 0.000 0.932 70 K CB 0.911 33.413 32.500 0.002 0.000 1.032 70 K HN 0.418 nan 8.250 nan 0.000 0.466 71 R N 2.829 123.333 120.500 0.007 0.000 2.589 71 R HA 0.199 4.539 4.340 -0.000 0.000 0.293 71 R C -1.909 174.397 176.300 0.009 0.000 0.963 71 R CA -1.992 54.115 56.100 0.012 0.000 0.905 71 R CB 1.198 31.504 30.300 0.010 0.000 1.144 71 R HN 0.437 nan 8.270 nan 0.000 0.459 72 P HA -0.111 nan 4.420 nan 0.000 0.234 72 P C 0.154 177.459 177.300 0.007 0.000 1.167 72 P CA 1.020 64.126 63.100 0.010 0.000 0.763 72 P CB 0.023 31.731 31.700 0.013 0.000 0.835 73 D N -1.955 118.449 120.400 0.006 0.000 2.319 73 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 73 D C 1.382 177.682 176.300 0.001 0.000 1.094 73 D CA 0.272 54.274 54.000 0.004 0.000 0.856 73 D CB -0.699 40.104 40.800 0.004 0.000 0.915 73 D HN 0.135 nan 8.370 nan 0.000 0.517 74 G N -0.253 108.547 108.800 0.000 0.000 2.179 74 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 74 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 74 G C 0.467 175.362 174.900 -0.007 0.000 0.977 74 G CA 0.385 45.483 45.100 -0.003 0.000 0.641 74 G HN 0.688 nan 8.290 nan 0.000 0.533 75 S N -0.168 115.527 115.700 -0.008 0.000 2.655 75 S HA 0.871 5.341 4.470 -0.000 0.000 0.265 75 S C 0.397 174.986 174.600 -0.018 0.000 1.240 75 S CA 1.010 59.201 58.200 -0.015 0.000 0.986 75 S CB 1.534 64.726 63.200 -0.014 0.000 0.985 75 S HN 1.994 nan 8.310 nan 0.000 0.562 76 A N 1.026 123.827 122.820 -0.031 0.000 2.566 76 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 76 A C -1.401 176.140 177.584 -0.072 0.000 1.112 76 A CA -0.649 51.364 52.037 -0.039 0.000 0.707 76 A CB 1.220 20.197 19.000 -0.037 0.000 1.302 76 A HN 0.852 nan 8.150 nan 0.000 0.409 77 I N -0.004 120.511 120.570 -0.091 0.000 2.730 77 I HA 0.794 4.964 4.170 -0.000 0.000 0.298 77 I C -0.420 175.545 176.117 -0.253 0.000 1.089 77 I CA -0.511 60.670 61.300 -0.198 0.000 1.041 77 I CB 1.969 39.862 38.000 -0.178 0.000 1.235 77 I HN 0.784 nan 8.210 nan 0.000 0.423 78 R N 5.598 125.837 120.500 -0.435 0.000 2.584 78 R HA 0.609 4.949 4.340 -0.000 0.000 0.276 78 R C -1.998 173.997 176.300 -0.508 0.000 1.046 78 R CA -0.404 55.504 56.100 -0.320 0.000 0.906 78 R CB 1.112 31.323 30.300 -0.148 0.000 1.215 78 R HN 0.475 nan 8.270 nan 0.000 0.449 79 F N 0.944 120.891 119.950 -0.005 0.000 2.572 79 F HA 0.341 4.868 4.527 -0.000 0.000 0.342 79 F C 0.943 176.742 175.800 -0.002 0.000 1.064 79 F CA -0.640 57.359 58.000 -0.002 0.000 1.008 79 F CB 1.395 40.395 39.000 -0.000 0.000 1.303 79 F HN 0.545 nan 8.300 nan 0.000 0.492 80 D N -0.436 120.096 120.400 0.221 0.000 2.339 80 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 80 D C -0.639 175.719 176.300 0.098 0.000 1.050 80 D CA 0.719 54.787 54.000 0.113 0.000 0.856 80 D CB -0.133 40.717 40.800 0.084 0.000 0.922 80 D HN 0.497 nan 8.370 nan 0.000 0.518 81 D N -1.499 118.973 120.400 0.120 0.000 2.639 81 D HA 0.147 4.786 4.640 -0.000 0.000 0.271 81 D C -1.032 175.299 176.300 0.052 0.000 1.254 81 D CA -0.818 53.222 54.000 0.068 0.000 0.810 81 D CB 0.067 40.892 40.800 0.042 0.000 1.351 81 D HN -0.251 nan 8.370 nan 0.000 0.427 82 N N -0.627 118.093 118.700 0.033 0.000 2.426 82 N HA 0.637 5.377 4.740 -0.000 0.000 0.257 82 N C -0.870 174.628 175.510 -0.019 0.000 1.002 82 N CA -0.550 52.506 53.050 0.010 0.000 0.942 82 N CB 1.818 40.322 38.487 0.028 0.000 1.112 82 N HN 0.612 nan 8.380 nan 0.000 0.499 83 A N 1.465 124.244 122.820 -0.069 0.000 2.374 83 A HA 0.915 5.235 4.320 -0.000 0.000 0.317 83 A C -0.902 176.624 177.584 -0.096 0.000 1.094 83 A CA -0.647 51.343 52.037 -0.079 0.000 0.765 83 A CB 1.338 20.274 19.000 -0.106 0.000 1.268 83 A HN 0.642 nan 8.150 nan 0.000 0.438 84 A N 0.551 123.324 122.820 -0.078 0.000 2.469 84 A HA 0.749 5.069 4.320 -0.000 0.000 0.299 84 A C -1.150 176.387 177.584 -0.078 0.000 1.098 84 A CA -0.502 51.478 52.037 -0.095 0.000 0.737 84 A CB 1.353 20.305 19.000 -0.081 0.000 1.312 84 A HN 1.207 nan 8.150 nan 0.000 0.414 85 V N 1.809 121.665 119.914 -0.097 0.000 2.427 85 V HA 0.285 4.404 4.120 -0.000 0.000 0.286 85 V C -0.275 175.790 176.094 -0.048 0.000 1.034 85 V CA -0.289 61.972 62.300 -0.065 0.000 0.893 85 V CB 1.201 32.976 31.823 -0.079 0.000 0.982 85 V HN 0.692 nan 8.190 nan 0.000 0.452 86 I N 6.272 126.827 120.570 -0.024 0.000 2.618 86 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 86 I C 0.148 176.265 176.117 0.000 0.000 1.146 86 I CA 0.886 62.178 61.300 -0.013 0.000 1.425 86 I CB 0.172 38.168 38.000 -0.007 0.000 1.383 86 I HN 0.313 nan 8.210 nan 0.000 0.562 87 I N 6.773 127.351 120.570 0.012 0.000 2.750 87 I HA 0.324 4.494 4.170 -0.000 0.000 0.308 87 I C 0.053 176.190 176.117 0.034 0.000 1.016 87 I CA -0.729 60.596 61.300 0.041 0.000 1.098 87 I CB 1.672 39.718 38.000 0.076 0.000 1.279 87 I HN 0.677 nan 8.210 nan 0.000 0.454 88 N N 2.819 121.542 118.700 0.039 0.000 2.472 88 N HA 0.164 4.904 4.740 -0.000 0.000 0.289 88 N C 0.186 175.713 175.510 0.028 0.000 1.156 88 N CA -0.286 52.779 53.050 0.025 0.000 0.940 88 N CB 1.163 39.660 38.487 0.018 0.000 1.200 88 N HN 0.497 nan 8.380 nan 0.000 0.511 89 N N 0.320 119.030 118.700 0.017 0.000 2.348 89 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 89 N C 0.918 176.433 175.510 0.008 0.000 1.019 89 N CA 1.357 54.416 53.050 0.014 0.000 0.880 89 N CB 0.144 38.635 38.487 0.007 0.000 0.965 89 N HN 0.591 nan 8.380 nan 0.000 0.437 90 Q N -0.274 119.528 119.800 0.004 0.000 2.425 90 Q HA 0.214 4.554 4.340 -0.000 0.000 0.204 90 Q C 0.189 176.180 176.000 -0.014 0.000 0.933 90 Q CA 0.204 56.001 55.803 -0.009 0.000 0.939 90 Q CB 0.805 29.537 28.738 -0.011 0.000 1.044 90 Q HN 0.264 nan 8.270 nan 0.000 0.513 91 L N 0.183 121.414 121.223 0.014 0.000 4.461 91 L HA -0.169 4.171 4.340 -0.000 0.000 0.399 91 L C -0.780 176.130 176.870 0.067 0.000 0.913 91 L CA 0.182 55.048 54.840 0.043 0.000 1.652 91 L CB -1.455 40.574 42.059 -0.050 0.000 1.831 91 L HN 0.337 nan 8.230 nan 0.000 0.559 92 E N 2.268 122.494 120.200 0.042 0.000 2.277 92 E HA 0.374 4.724 4.350 -0.000 0.000 0.274 92 E C -2.086 174.545 176.600 0.051 0.000 1.022 92 E CA -1.854 54.573 56.400 0.045 0.000 0.853 92 E CB 0.851 30.561 29.700 0.016 0.000 1.086 92 E HN 0.010 nan 8.360 nan 0.000 0.397 93 P HA 0.010 nan 4.420 nan 0.000 0.268 93 P C -0.252 177.054 177.300 0.011 0.000 1.204 93 P CA 0.172 63.286 63.100 0.024 0.000 0.768 93 P CB 0.724 32.426 31.700 0.004 0.000 0.842 94 R N 1.727 122.232 120.500 0.009 0.000 2.236 94 R HA 0.085 4.424 4.340 -0.000 0.000 0.208 94 R C 1.537 177.838 176.300 0.000 0.000 1.036 94 R CA 0.450 56.553 56.100 0.005 0.000 1.001 94 R CB -0.256 30.048 30.300 0.007 0.000 0.896 94 R HN 0.556 nan 8.270 nan 0.000 0.464 95 G N -0.327 108.470 108.800 -0.005 0.000 2.616 95 G HA2 0.084 4.044 3.960 -0.000 0.000 0.268 95 G HA3 0.084 4.044 3.960 -0.000 0.000 0.268 95 G C 0.743 175.626 174.900 -0.030 0.000 1.213 95 G CA 0.084 45.176 45.100 -0.014 0.000 0.926 95 G HN 0.172 nan 8.290 nan 0.000 0.523 96 T N -2.768 111.760 114.554 -0.044 0.000 3.000 96 T HA 0.276 4.626 4.350 -0.000 0.000 0.248 96 T C 1.033 175.670 174.700 -0.105 0.000 1.034 96 T CA 0.120 62.188 62.100 -0.054 0.000 1.060 96 T CB 0.232 69.080 68.868 -0.033 0.000 0.983 96 T HN 0.316 nan 8.240 nan 0.000 0.482 97 R N 0.486 120.879 120.500 -0.179 0.000 2.919 97 R HA 0.739 5.079 4.340 -0.000 0.000 0.260 97 R C -1.464 174.567 176.300 -0.448 0.000 1.067 97 R CA -0.718 55.179 56.100 -0.338 0.000 1.003 97 R CB 2.131 32.131 30.300 -0.499 0.000 1.192 97 R HN 0.221 nan 8.270 nan 0.000 0.488 98 V N 1.586 121.188 119.914 -0.519 0.000 2.668 98 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 98 V C -1.504 174.307 176.094 -0.473 0.000 1.071 98 V CA -0.708 61.313 62.300 -0.466 0.000 0.894 98 V CB 1.348 33.053 31.823 -0.197 0.000 1.008 98 V HN 0.565 nan 8.190 nan 0.000 0.425 99 F N 4.580 124.511 119.950 -0.032 0.000 2.399 99 F HA 0.950 5.477 4.527 -0.000 0.000 0.328 99 F C 1.078 176.853 175.800 -0.041 0.000 1.084 99 F CA 0.220 58.203 58.000 -0.028 0.000 1.053 99 F CB 1.440 40.426 39.000 -0.022 0.000 1.209 99 F HN 1.166 nan 8.300 nan 0.000 0.502 100 G N 1.766 110.659 108.800 0.156 0.000 2.755 100 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 100 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 100 G C -3.082 171.825 174.900 0.013 0.000 1.427 100 G CA -1.448 43.693 45.100 0.069 0.000 0.873 100 G HN 0.531 nan 8.290 nan 0.000 0.580 101 P HA 0.510 nan 4.420 nan 0.000 0.272 101 P C 0.183 177.411 177.300 -0.121 0.000 1.240 101 P CA 0.352 63.464 63.100 0.021 0.000 0.791 101 P CB 1.295 33.094 31.700 0.165 0.000 0.978 102 V N -3.345 116.522 119.914 -0.078 0.000 3.049 102 V HA 0.805 4.924 4.120 -0.000 0.000 0.309 102 V C -0.405 175.682 176.094 -0.011 0.000 1.148 102 V CA -1.561 60.641 62.300 -0.164 0.000 0.990 102 V CB 1.268 33.014 31.823 -0.129 0.000 1.039 102 V HN 0.698 nan 8.190 nan 0.000 0.430 103 A N 2.902 125.718 122.820 -0.008 0.000 2.440 103 A HA 0.516 4.836 4.320 -0.000 0.000 0.251 103 A C 1.221 178.848 177.584 0.071 0.000 1.089 103 A CA 0.129 52.245 52.037 0.132 0.000 0.779 103 A CB 0.215 19.310 19.000 0.158 0.000 1.022 103 A HN 1.265 nan 8.150 nan 0.000 0.492 104 R N 0.994 121.544 120.500 0.083 0.000 2.328 104 R HA -0.091 4.249 4.340 -0.000 0.000 0.207 104 R C 0.376 176.713 176.300 0.061 0.000 1.056 104 R CA 1.620 57.757 56.100 0.062 0.000 1.016 104 R CB -0.173 30.161 30.300 0.056 0.000 0.872 104 R HN 0.711 nan 8.270 nan 0.000 0.471 105 E N 1.244 121.482 120.200 0.063 0.000 2.265 105 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 105 E C 1.732 178.381 176.600 0.082 0.000 0.996 105 E CA 0.862 57.301 56.400 0.065 0.000 0.832 105 E CB -0.094 29.642 29.700 0.061 0.000 0.756 105 E HN 0.348 nan 8.360 nan 0.000 0.491 106 L N 0.029 121.292 121.223 0.067 0.000 2.131 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 106 L C 2.395 179.381 176.870 0.193 0.000 1.092 106 L CA 0.921 55.820 54.840 0.099 0.000 0.759 106 L CB -0.145 41.915 42.059 0.002 0.000 0.903 106 L HN 0.109 nan 8.230 nan 0.000 0.435 107 R N 0.998 121.568 120.500 0.116 0.000 2.127 107 R HA -0.227 4.113 4.340 -0.000 0.000 0.228 107 R C 2.166 178.520 176.300 0.090 0.000 1.125 107 R CA 2.241 58.398 56.100 0.095 0.000 0.904 107 R CB -0.628 29.709 30.300 0.061 0.000 0.831 107 R HN 0.425 nan 8.270 nan 0.000 0.431 108 E N 0.459 120.703 120.200 0.073 0.000 2.233 108 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 108 E C 1.199 177.837 176.600 0.064 0.000 1.004 108 E CA 1.135 57.568 56.400 0.056 0.000 0.819 108 E CB -0.231 29.498 29.700 0.050 0.000 0.738 108 E HN 0.293 nan 8.360 nan 0.000 0.478 109 K N 0.303 120.777 120.400 0.123 0.000 2.444 109 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 109 K C 0.732 177.347 176.600 0.024 0.000 1.024 109 K CA 0.646 57.025 56.287 0.153 0.000 1.077 109 K CB 0.406 33.100 32.500 0.322 0.000 0.833 109 K HN 0.312 nan 8.250 nan 0.000 0.517 110 G N 1.702 110.502 108.800 0.001 0.000 2.417 110 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.291 110 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.291 110 G C -0.192 174.466 174.900 -0.403 0.000 1.094 110 G CA -0.362 44.642 45.100 -0.160 0.000 1.146 110 G HN 0.292 nan 8.290 nan 0.000 0.519 111 F N 0.456 120.402 119.950 -0.007 0.000 2.749 111 F HA 0.350 4.877 4.527 -0.000 0.000 0.380 111 F C 1.944 177.736 175.800 -0.014 0.000 1.365 111 F CA -0.832 57.161 58.000 -0.012 0.000 1.186 111 F CB 0.383 39.374 39.000 -0.014 0.000 1.080 111 F HN 0.193 nan 8.300 nan 0.000 0.513 112 M N -0.113 119.538 119.600 0.084 0.000 2.116 112 M HA -0.276 4.204 4.480 -0.000 0.000 0.255 112 M C 2.111 178.443 176.300 0.053 0.000 1.075 112 M CA 1.754 57.087 55.300 0.055 0.000 1.087 112 M CB -0.843 31.766 32.600 0.016 0.000 1.340 112 M HN 0.241 nan 8.290 nan 0.000 0.402 113 K N -0.244 120.188 120.400 0.053 0.000 2.147 113 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 113 K C 1.998 178.619 176.600 0.035 0.000 1.049 113 K CA 1.128 57.436 56.287 0.035 0.000 0.936 113 K CB -0.161 32.357 32.500 0.030 0.000 0.722 113 K HN 0.409 nan 8.250 nan 0.000 0.446 114 I N 0.581 121.192 120.570 0.069 0.000 2.235 114 I HA -0.210 3.960 4.170 -0.000 0.000 0.241 114 I C 2.284 178.403 176.117 0.002 0.000 1.085 114 I CA 0.695 62.009 61.300 0.024 0.000 1.378 114 I CB -0.545 37.464 38.000 0.016 0.000 1.076 114 I HN -0.150 nan 8.210 nan 0.000 0.415 115 V N 1.652 121.583 119.914 0.029 0.000 2.277 115 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 115 V C 2.781 178.878 176.094 0.005 0.000 1.067 115 V CA 2.474 64.784 62.300 0.018 0.000 1.047 115 V CB -1.339 30.508 31.823 0.039 0.000 0.649 115 V HN 0.647 nan 8.190 nan 0.000 0.447 116 S N 0.854 116.558 115.700 0.007 0.000 2.365 116 S HA -0.234 4.236 4.470 -0.000 0.000 0.221 116 S C 1.992 176.580 174.600 -0.019 0.000 1.037 116 S CA 2.100 60.298 58.200 -0.003 0.000 1.060 116 S CB -0.890 62.309 63.200 -0.002 0.000 0.974 116 S HN 0.508 nan 8.310 nan 0.000 0.427 117 L N 2.036 123.239 121.223 -0.033 0.000 2.042 117 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 117 L C 1.890 178.718 176.870 -0.071 0.000 1.076 117 L CA 0.652 55.455 54.840 -0.062 0.000 0.749 117 L CB -1.311 40.696 42.059 -0.087 0.000 0.893 117 L HN 0.490 nan 8.230 nan 0.000 0.432 118 A N 0.671 123.455 122.820 -0.060 0.000 2.565 118 A HA 0.048 4.368 4.320 -0.000 0.000 0.237 118 A C -1.083 176.484 177.584 -0.029 0.000 1.053 118 A CA -0.775 51.230 52.037 -0.054 0.000 0.755 118 A CB -0.283 18.692 19.000 -0.041 0.000 0.980 118 A HN 0.103 nan 8.150 nan 0.000 0.506 119 P HA -0.109 nan 4.420 nan 0.000 0.215 119 P C 0.432 177.742 177.300 0.017 0.000 1.157 119 P CA 1.403 64.505 63.100 0.004 0.000 0.868 119 P CB 0.270 31.983 31.700 0.022 0.000 0.788 120 E N -1.185 119.031 120.200 0.026 0.000 2.317 120 E HA 0.476 4.826 4.350 -0.000 0.000 0.270 120 E C -1.745 174.883 176.600 0.046 0.000 0.885 120 E CA -0.895 55.530 56.400 0.041 0.000 0.760 120 E CB 2.533 32.268 29.700 0.059 0.000 1.227 120 E HN -0.350 nan 8.360 nan 0.000 0.434 121 V N 5.163 125.108 119.914 0.051 0.000 2.409 121 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 121 V C -0.207 175.934 176.094 0.079 0.000 1.017 121 V CA -0.461 61.874 62.300 0.059 0.000 0.841 121 V CB 1.080 32.928 31.823 0.040 0.000 1.003 121 V HN 0.670 nan 8.190 nan 0.000 0.426 122 L N 0.000 121.299 121.223 0.126 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.910 54.840 0.116 0.000 0.813 122 L CB 0.000 42.152 42.059 0.155 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502