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 2x9u_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 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.228 0.000 1.302 2 I N 3.433 124.082 120.570 0.133 0.000 2.498 2 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 2 I C -0.390 175.822 176.117 0.159 0.000 1.032 2 I CA -0.218 61.153 61.300 0.119 0.000 1.073 2 I CB 2.166 40.211 38.000 0.074 0.000 1.251 2 I HN 0.725 nan 8.210 nan 0.000 0.426 3 Q N 7.068 126.949 119.800 0.136 0.000 2.605 3 Q HA 0.671 5.011 4.340 -0.000 0.000 0.296 3 Q C -2.960 173.078 176.000 0.063 0.000 1.056 3 Q CA -2.090 53.771 55.803 0.096 0.000 0.778 3 Q CB 2.333 31.136 28.738 0.108 0.000 1.497 3 Q HN 0.250 nan 8.270 nan 0.000 0.443 4 P HA -0.057 nan 4.420 nan 0.000 0.267 4 P C -0.326 177.005 177.300 0.051 0.000 1.205 4 P CA 0.630 63.751 63.100 0.035 0.000 0.765 4 P CB 1.293 33.002 31.700 0.014 0.000 0.828 5 Q N -0.355 119.489 119.800 0.074 0.000 6.516 5 Q HA -0.096 4.244 4.340 -0.000 0.000 0.310 5 Q C -0.117 175.971 176.000 0.147 0.000 0.961 5 Q CA 1.564 57.424 55.803 0.096 0.000 0.731 5 Q CB -2.304 26.469 28.738 0.058 0.000 0.457 5 Q HN 0.525 nan 8.270 nan 0.000 0.997 6 T N 1.181 115.815 114.554 0.133 0.000 2.932 6 T HA 0.282 4.632 4.350 -0.000 0.000 0.312 6 T C -0.328 174.529 174.700 0.262 0.000 1.071 6 T CA 0.288 62.483 62.100 0.158 0.000 1.128 6 T CB 0.143 69.079 68.868 0.113 0.000 0.984 6 T HN 0.117 nan 8.240 nan 0.000 0.549 7 Y N 2.344 122.649 120.300 0.009 0.000 2.330 7 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 7 Y C -0.167 175.732 175.900 -0.002 0.000 1.036 7 Y CA -1.438 56.663 58.100 0.002 0.000 1.125 7 Y CB 0.893 39.353 38.460 0.000 0.000 1.194 7 Y HN 0.277 nan 8.280 nan 0.000 0.469 8 L N 3.167 124.385 121.223 -0.009 0.000 2.362 8 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 8 L C -0.242 176.596 176.870 -0.053 0.000 1.002 8 L CA -1.187 53.640 54.840 -0.020 0.000 0.818 8 L CB 1.779 43.811 42.059 -0.045 0.000 1.298 8 L HN 0.567 nan 8.230 nan 0.000 0.420 9 E N 1.831 122.014 120.200 -0.029 0.000 2.259 9 E HA 0.350 4.700 4.350 -0.000 0.000 0.281 9 E C -0.653 175.918 176.600 -0.048 0.000 1.027 9 E CA -0.480 55.898 56.400 -0.036 0.000 0.838 9 E CB 1.427 31.114 29.700 -0.020 0.000 1.066 9 E HN 0.360 nan 8.360 nan 0.000 0.401 10 V N 2.272 122.155 119.914 -0.051 0.000 2.498 10 V HA 0.726 4.846 4.120 -0.000 0.000 0.279 10 V C 0.127 176.225 176.094 0.006 0.000 1.048 10 V CA -0.096 62.184 62.300 -0.033 0.000 0.967 10 V CB 0.932 32.735 31.823 -0.033 0.000 0.988 10 V HN 0.765 nan 8.190 nan 0.000 0.473 11 A N 4.915 127.758 122.820 0.039 0.000 3.056 11 A HA 0.743 5.063 4.320 -0.000 0.000 0.328 11 A C -0.233 177.495 177.584 0.240 0.000 1.233 11 A CA 0.009 52.133 52.037 0.146 0.000 0.965 11 A CB -0.811 18.227 19.000 0.063 0.000 1.123 11 A HN 1.336 nan 8.150 nan 0.000 0.502 12 D N -1.078 119.545 120.400 0.372 0.000 2.926 12 D HA -0.016 4.624 4.640 -0.000 0.000 0.282 12 D C -0.590 175.961 176.300 0.419 0.000 1.201 12 D CA -0.495 53.690 54.000 0.309 0.000 0.735 12 D CB -0.336 40.508 40.800 0.074 0.000 1.257 12 D HN 0.090 nan 8.370 nan 0.000 0.428 13 N N -1.332 117.564 118.700 0.327 0.000 2.362 13 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 13 N C 0.926 176.500 175.510 0.107 0.000 1.166 13 N CA 0.434 53.633 53.050 0.249 0.000 0.831 13 N CB -0.485 38.135 38.487 0.221 0.000 1.008 13 N HN 0.532 nan 8.380 nan 0.000 0.472 14 T N -4.298 110.301 114.554 0.075 0.000 3.118 14 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 14 T C 1.657 176.370 174.700 0.022 0.000 1.166 14 T CA 0.629 62.749 62.100 0.034 0.000 1.073 14 T CB -0.782 68.096 68.868 0.016 0.000 0.884 14 T HN 0.492 nan 8.240 nan 0.000 0.550 15 G N 0.862 109.679 108.800 0.028 0.000 2.253 15 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.251 15 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.251 15 G C 0.368 175.263 174.900 -0.009 0.000 0.998 15 G CA -0.093 45.012 45.100 0.008 0.000 0.621 15 G HN 1.256 nan 8.290 nan 0.000 0.524 16 A N -0.220 122.593 122.820 -0.011 0.000 2.351 16 A HA 0.787 5.107 4.320 -0.000 0.000 0.257 16 A C 1.331 178.891 177.584 -0.040 0.000 1.087 16 A CA 0.772 52.791 52.037 -0.030 0.000 0.798 16 A CB 0.570 19.548 19.000 -0.036 0.000 1.033 16 A HN 0.234 nan 8.150 nan 0.000 0.488 17 R N -0.142 120.325 120.500 -0.054 0.000 2.243 17 R HA 0.247 4.587 4.340 -0.000 0.000 0.193 17 R C -0.349 175.907 176.300 -0.072 0.000 0.933 17 R CA 0.998 57.062 56.100 -0.060 0.000 1.105 17 R CB 0.160 30.430 30.300 -0.050 0.000 1.169 17 R HN 0.777 nan 8.270 nan 0.000 0.599 18 K N 0.819 121.159 120.400 -0.100 0.000 2.535 18 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 18 K C -0.779 175.658 176.600 -0.272 0.000 0.942 18 K CA -0.440 55.744 56.287 -0.172 0.000 0.798 18 K CB 2.785 35.192 32.500 -0.156 0.000 1.267 18 K HN 0.013 nan 8.250 nan 0.000 0.434 19 I N -0.795 119.588 120.570 -0.311 0.000 2.740 19 I HA 0.594 4.764 4.170 -0.000 0.000 0.303 19 I C -0.789 175.066 176.117 -0.438 0.000 1.044 19 I CA -1.119 59.997 61.300 -0.307 0.000 1.064 19 I CB 2.158 40.059 38.000 -0.165 0.000 1.249 19 I HN 0.556 nan 8.210 nan 0.000 0.433 20 M N 5.301 124.701 119.600 -0.333 0.000 2.243 20 M HA 0.378 4.858 4.480 -0.000 0.000 0.324 20 M C -0.806 175.464 176.300 -0.050 0.000 1.031 20 M CA -0.491 54.694 55.300 -0.191 0.000 0.949 20 M CB 1.491 34.062 32.600 -0.047 0.000 1.615 20 M HN 0.989 nan 8.290 nan 0.000 0.430 21 C N 6.199 125.502 119.300 0.004 0.000 2.596 21 C HA 0.123 4.583 4.460 -0.000 0.000 0.414 21 C C 1.440 176.442 174.990 0.019 0.000 1.396 21 C CA -0.300 58.724 59.018 0.012 0.000 1.698 21 C CB -0.550 27.209 27.740 0.032 0.000 2.572 21 C HN 0.933 nan 8.230 nan 0.000 0.604 22 I N 3.635 124.209 120.570 0.007 0.000 3.616 22 I HA 0.255 4.425 4.170 -0.000 0.000 0.296 22 I C 0.946 177.067 176.117 0.006 0.000 1.226 22 I CA 0.879 62.184 61.300 0.008 0.000 1.394 22 I CB -0.662 37.338 38.000 0.001 0.000 1.171 22 I HN 0.827 nan 8.210 nan 0.000 0.442 23 R N 0.294 120.797 120.500 0.004 0.000 2.728 23 R HA 0.363 4.703 4.340 -0.000 0.000 0.259 23 R C -1.807 174.495 176.300 0.004 0.000 1.057 23 R CA -0.496 55.604 56.100 0.001 0.000 0.908 23 R CB 1.591 31.891 30.300 -0.001 0.000 1.259 23 R HN -0.200 nan 8.270 nan 0.000 0.472 24 V N 4.515 124.431 119.914 0.003 0.000 2.370 24 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 24 V C -0.054 176.046 176.094 0.011 0.000 1.029 24 V CA -0.505 61.802 62.300 0.012 0.000 0.870 24 V CB 1.311 33.145 31.823 0.018 0.000 0.984 24 V HN 0.840 nan 8.190 nan 0.000 0.451 25 L N 5.424 126.658 121.223 0.018 0.000 2.855 25 L HA 0.250 4.590 4.340 -0.000 0.000 0.245 25 L C 1.448 178.333 176.870 0.026 0.000 1.276 25 L CA 0.181 55.034 54.840 0.021 0.000 1.118 25 L CB -0.745 41.330 42.059 0.026 0.000 1.444 25 L HN 0.817 nan 8.230 nan 0.000 0.440 26 K N 0.095 120.509 120.400 0.024 0.000 3.502 26 K HA 0.264 4.584 4.320 -0.000 0.000 0.163 26 K C 1.257 177.867 176.600 0.017 0.000 1.142 26 K CA 0.273 56.576 56.287 0.027 0.000 1.539 26 K CB -0.193 32.327 32.500 0.033 0.000 2.125 26 K HN 0.265 nan 8.250 nan 0.000 0.491 27 G N 0.254 109.061 108.800 0.012 0.000 2.443 27 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.286 27 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.286 27 G C 0.559 175.460 174.900 0.001 0.000 1.393 27 G CA 0.449 45.552 45.100 0.006 0.000 1.080 27 G HN 0.508 nan 8.290 nan 0.000 0.566 28 S N -1.026 114.672 115.700 -0.003 0.000 2.597 28 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 28 S C 0.731 175.324 174.600 -0.012 0.000 0.955 28 S CA 0.505 58.702 58.200 -0.005 0.000 0.933 28 S CB -0.160 63.038 63.200 -0.004 0.000 0.788 28 S HN 0.865 nan 8.310 nan 0.000 0.488 29 N N 0.273 118.962 118.700 -0.017 0.000 2.425 29 N HA 0.125 4.865 4.740 -0.000 0.000 0.237 29 N C -0.425 175.057 175.510 -0.047 0.000 1.406 29 N CA 0.029 53.061 53.050 -0.031 0.000 1.198 29 N CB -0.543 37.928 38.487 -0.028 0.000 1.331 29 N HN 0.288 nan 8.380 nan 0.000 0.550 30 A N 1.203 124.000 122.820 -0.039 0.000 2.520 30 A HA 0.234 4.554 4.320 -0.000 0.000 0.245 30 A C 1.214 178.725 177.584 -0.121 0.000 1.072 30 A CA -0.007 52.002 52.037 -0.047 0.000 0.761 30 A CB 0.548 19.543 19.000 -0.009 0.000 1.004 30 A HN 0.339 nan 8.150 nan 0.000 0.499 31 K N 0.992 121.260 120.400 -0.221 0.000 1.984 31 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 31 K C -0.415 175.788 176.600 -0.661 0.000 1.046 31 K CA 1.513 57.463 56.287 -0.561 0.000 0.934 31 K CB -0.171 31.776 32.500 -0.923 0.000 0.717 31 K HN 0.803 nan 8.250 nan 0.000 0.438 32 Y N -1.174 119.136 120.300 0.016 0.000 2.633 32 Y HA 0.627 5.177 4.550 -0.000 0.000 0.339 32 Y C -0.449 175.462 175.900 0.018 0.000 1.045 32 Y CA -1.718 56.393 58.100 0.018 0.000 1.098 32 Y CB 1.363 39.835 38.460 0.019 0.000 1.296 32 Y HN -0.123 nan 8.280 nan 0.000 0.494 33 A N 0.371 123.308 122.820 0.196 0.000 2.355 33 A HA 0.827 5.147 4.320 -0.000 0.000 0.324 33 A C -0.435 177.207 177.584 0.096 0.000 1.117 33 A CA -0.463 51.641 52.037 0.112 0.000 0.785 33 A CB 1.803 20.844 19.000 0.068 0.000 1.254 33 A HN 0.752 nan 8.150 nan 0.000 0.453 34 T N -0.459 114.137 114.554 0.069 0.000 2.669 34 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 34 T C -0.680 174.040 174.700 0.034 0.000 1.019 34 T CA -0.280 61.851 62.100 0.052 0.000 1.039 34 T CB 0.814 69.715 68.868 0.054 0.000 1.374 34 T HN 0.925 nan 8.240 nan 0.000 0.523 35 V N 2.222 122.157 119.914 0.034 0.000 2.583 35 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 35 V C 1.894 178.006 176.094 0.030 0.000 1.033 35 V CA 1.481 63.792 62.300 0.018 0.000 1.194 35 V CB -0.301 31.553 31.823 0.051 0.000 0.879 35 V HN 1.361 nan 8.190 nan 0.000 0.482 36 G N 3.268 112.063 108.800 -0.009 0.000 2.234 36 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 36 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 36 G C 0.008 174.970 174.900 0.104 0.000 0.997 36 G CA 0.110 45.251 45.100 0.069 0.000 0.623 36 G HN 0.664 nan 8.290 nan 0.000 0.514 37 D N 0.170 120.598 120.400 0.047 0.000 2.354 37 D HA 0.543 5.183 4.640 -0.000 0.000 0.247 37 D C 0.438 176.749 176.300 0.019 0.000 1.138 37 D CA 0.016 54.053 54.000 0.061 0.000 0.958 37 D CB 1.974 42.806 40.800 0.053 0.000 1.144 37 D HN 0.161 nan 8.370 nan 0.000 0.458 38 V N 1.736 121.677 119.914 0.045 0.000 2.581 38 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 38 V C 0.407 176.509 176.094 0.013 0.000 1.041 38 V CA -0.703 61.609 62.300 0.021 0.000 0.907 38 V CB 1.626 33.490 31.823 0.068 0.000 0.994 38 V HN 0.394 nan 8.190 nan 0.000 0.442 39 I N 1.344 121.910 120.570 -0.006 0.000 3.042 39 I HA 0.825 4.995 4.170 -0.000 0.000 0.310 39 I C -1.042 175.071 176.117 -0.007 0.000 1.117 39 I CA -1.041 60.257 61.300 -0.003 0.000 1.003 39 I CB 2.359 40.355 38.000 -0.006 0.000 1.228 39 I HN 0.265 nan 8.210 nan 0.000 0.443 40 V N 2.539 122.451 119.914 -0.005 0.000 2.612 40 V HA 0.922 5.042 4.120 -0.000 0.000 0.301 40 V C 0.346 176.431 176.094 -0.014 0.000 1.046 40 V CA -0.062 62.233 62.300 -0.007 0.000 0.946 40 V CB 1.219 33.040 31.823 -0.002 0.000 1.003 40 V HN 1.063 nan 8.190 nan 0.000 0.459 41 A N 2.684 125.490 122.820 -0.022 0.000 2.602 41 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 41 A C -0.790 176.771 177.584 -0.039 0.000 1.114 41 A CA -0.491 51.526 52.037 -0.034 0.000 0.683 41 A CB 1.955 20.923 19.000 -0.053 0.000 1.281 41 A HN 0.743 nan 8.150 nan 0.000 0.416 42 S N -0.127 115.542 115.700 -0.052 0.000 2.454 42 S HA 0.560 5.030 4.470 -0.000 0.000 0.306 42 S C -0.679 173.870 174.600 -0.085 0.000 1.100 42 S CA -0.417 57.753 58.200 -0.050 0.000 1.087 42 S CB 0.982 64.164 63.200 -0.029 0.000 1.019 42 S HN 1.057 nan 8.310 nan 0.000 0.480 43 V N 6.860 126.732 119.914 -0.069 0.000 2.470 43 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 43 V C 0.970 177.012 176.094 -0.086 0.000 1.040 43 V CA 0.066 62.315 62.300 -0.084 0.000 1.008 43 V CB 0.952 32.742 31.823 -0.055 0.000 0.990 43 V HN 0.836 nan 8.190 nan 0.000 0.477 44 K N 3.424 123.742 120.400 -0.137 0.000 2.308 44 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 44 K C 0.483 177.058 176.600 -0.043 0.000 1.049 44 K CA 0.552 56.782 56.287 -0.094 0.000 0.991 44 K CB 0.465 32.857 32.500 -0.181 0.000 0.836 44 K HN 0.946 nan 8.250 nan 0.000 0.500 45 E N -0.825 119.338 120.200 -0.061 0.000 2.378 45 E HA 0.664 5.014 4.350 -0.000 0.000 0.283 45 E C -1.547 175.029 176.600 -0.039 0.000 0.979 45 E CA -1.012 55.370 56.400 -0.030 0.000 0.795 45 E CB 1.854 31.550 29.700 -0.007 0.000 1.221 45 E HN -0.062 nan 8.360 nan 0.000 0.428 46 A N 2.871 125.675 122.820 -0.027 0.000 2.574 46 A HA 0.559 4.878 4.320 -0.000 0.000 0.297 46 A C -0.879 176.692 177.584 -0.021 0.000 1.062 46 A CA -0.837 51.183 52.037 -0.027 0.000 0.686 46 A CB 1.090 20.075 19.000 -0.025 0.000 1.285 46 A HN 0.651 nan 8.150 nan 0.000 0.403 47 I N 2.641 123.197 120.570 -0.023 0.000 2.648 47 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 47 I C -1.070 175.040 176.117 -0.012 0.000 1.153 47 I CA -0.841 60.447 61.300 -0.019 0.000 1.426 47 I CB 0.678 38.663 38.000 -0.023 0.000 1.381 47 I HN 0.629 nan 8.210 nan 0.000 0.571 48 P HA -0.275 nan 4.420 nan 0.000 0.255 48 P C -0.242 177.056 177.300 -0.004 0.000 0.840 48 P CA 1.392 64.488 63.100 -0.006 0.000 1.096 48 P CB -0.048 31.649 31.700 -0.005 0.000 0.790 49 R N 0.775 121.274 120.500 -0.002 0.000 3.235 49 R HA 0.473 4.813 4.340 -0.000 0.000 0.232 49 R C 0.410 176.711 176.300 0.002 0.000 1.475 49 R CA 0.035 56.135 56.100 -0.000 0.000 1.405 49 R CB -0.832 29.468 30.300 0.001 0.000 1.266 49 R HN 0.309 nan 8.270 nan 0.000 0.650 50 G N 0.090 108.891 108.800 0.001 0.000 2.557 50 G HA2 0.426 4.386 3.960 -0.000 0.000 0.302 50 G HA3 0.426 4.386 3.960 -0.000 0.000 0.302 50 G C 0.452 175.354 174.900 0.003 0.000 1.311 50 G CA -0.320 44.783 45.100 0.004 0.000 1.030 50 G HN 0.424 nan 8.290 nan 0.000 0.509 51 A N -1.471 121.353 122.820 0.005 0.000 2.239 51 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 51 A C 0.447 178.031 177.584 -0.000 0.000 1.171 51 A CA 0.636 52.675 52.037 0.003 0.000 0.768 51 A CB -0.268 18.736 19.000 0.006 0.000 0.790 51 A HN 0.538 nan 8.150 nan 0.000 0.478 52 V N 0.555 120.468 119.914 -0.003 0.000 2.841 52 V HA 0.415 4.535 4.120 -0.000 0.000 0.310 52 V C -0.939 175.149 176.094 -0.010 0.000 1.090 52 V CA -1.167 61.128 62.300 -0.008 0.000 0.930 52 V CB 2.143 33.959 31.823 -0.012 0.000 1.014 52 V HN 0.189 nan 8.190 nan 0.000 0.425 53 K N 1.768 122.161 120.400 -0.011 0.000 2.267 53 K HA 0.543 4.863 4.320 -0.000 0.000 0.246 53 K C -0.276 176.315 176.600 -0.015 0.000 0.954 53 K CA -0.766 55.514 56.287 -0.011 0.000 0.824 53 K CB 1.909 34.404 32.500 -0.008 0.000 1.167 53 K HN 0.715 nan 8.250 nan 0.000 0.431 54 E N 0.129 120.320 120.200 -0.015 0.000 2.465 54 E HA 0.155 4.505 4.350 -0.000 0.000 0.260 54 E C 0.637 177.229 176.600 -0.013 0.000 0.980 54 E CA 0.876 57.266 56.400 -0.017 0.000 0.927 54 E CB 0.131 29.824 29.700 -0.011 0.000 0.934 54 E HN 0.848 nan 8.360 nan 0.000 0.459 55 G N 3.413 112.203 108.800 -0.017 0.000 2.201 55 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 55 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 55 G C -0.321 174.571 174.900 -0.013 0.000 0.994 55 G CA -0.400 44.693 45.100 -0.012 0.000 0.644 55 G HN 0.549 nan 8.290 nan 0.000 0.508 56 D N 0.988 121.378 120.400 -0.017 0.000 2.371 56 D HA 0.412 5.052 4.640 -0.000 0.000 0.256 56 D C 0.627 176.916 176.300 -0.019 0.000 1.193 56 D CA 0.043 54.034 54.000 -0.016 0.000 0.881 56 D CB 1.735 42.525 40.800 -0.016 0.000 1.143 56 D HN 0.123 nan 8.370 nan 0.000 0.473 57 V N 4.054 123.960 119.914 -0.014 0.000 2.387 57 V HA 0.180 4.300 4.120 -0.000 0.000 0.260 57 V C 0.688 176.774 176.094 -0.014 0.000 1.054 57 V CA -0.241 62.051 62.300 -0.014 0.000 0.967 57 V CB 0.469 32.287 31.823 -0.008 0.000 1.036 57 V HN 0.379 nan 8.190 nan 0.000 0.481 58 V N 3.314 123.216 119.914 -0.020 0.000 3.181 58 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 58 V C -0.430 175.653 176.094 -0.018 0.000 1.173 58 V CA -1.203 61.087 62.300 -0.018 0.000 1.052 58 V CB 2.273 34.083 31.823 -0.023 0.000 1.123 58 V HN 0.609 nan 8.190 nan 0.000 0.454 59 K N 0.333 120.724 120.400 -0.015 0.000 2.185 59 K HA 0.932 5.252 4.320 -0.000 0.000 0.240 59 K C -0.578 176.004 176.600 -0.029 0.000 0.983 59 K CA 0.033 56.311 56.287 -0.014 0.000 0.873 59 K CB 1.874 34.375 32.500 0.001 0.000 1.118 59 K HN 1.318 nan 8.250 nan 0.000 0.441 60 A N 0.470 123.266 122.820 -0.041 0.000 2.608 60 A HA 0.541 4.861 4.320 -0.000 0.000 0.292 60 A C -1.927 175.591 177.584 -0.110 0.000 1.066 60 A CA -0.660 51.333 52.037 -0.074 0.000 0.676 60 A CB 1.670 20.627 19.000 -0.072 0.000 1.277 60 A HN 0.417 nan 8.150 nan 0.000 0.413 61 V N 1.831 121.630 119.914 -0.192 0.000 2.443 61 V HA 0.557 4.677 4.120 -0.000 0.000 0.293 61 V C -0.433 175.507 176.094 -0.258 0.000 1.021 61 V CA -0.517 61.600 62.300 -0.304 0.000 0.848 61 V CB 1.349 32.753 31.823 -0.698 0.000 0.998 61 V HN 1.025 nan 8.190 nan 0.000 0.424 62 V N 7.508 127.317 119.914 -0.175 0.000 2.617 62 V HA 0.027 4.147 4.120 -0.000 0.000 0.304 62 V C 1.271 177.269 176.094 -0.160 0.000 1.040 62 V CA 1.319 63.541 62.300 -0.130 0.000 1.149 62 V CB 1.248 33.030 31.823 -0.068 0.000 0.914 62 V HN 1.011 nan 8.190 nan 0.000 0.487 63 V N 2.585 122.399 119.914 -0.168 0.000 3.484 63 V HA 0.453 4.573 4.120 -0.000 0.000 0.252 63 V C 0.683 176.597 176.094 -0.299 0.000 1.282 63 V CA 0.138 62.317 62.300 -0.202 0.000 1.104 63 V CB 0.087 31.789 31.823 -0.202 0.000 0.868 63 V HN 0.766 nan 8.190 nan 0.000 0.457 64 R N 1.198 121.513 120.500 -0.310 0.000 2.604 64 R HA 0.642 4.982 4.340 -0.000 0.000 0.281 64 R C -0.867 175.376 176.300 -0.094 0.000 1.020 64 R CA 0.270 56.085 56.100 -0.475 0.000 0.899 64 R CB 2.229 32.028 30.300 -0.836 0.000 1.205 64 R HN 0.518 nan 8.270 nan 0.000 0.450 65 T N -1.983 112.652 114.554 0.134 0.000 2.932 65 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 65 T C 0.594 175.412 174.700 0.197 0.000 1.039 65 T CA -0.973 61.206 62.100 0.132 0.000 1.024 65 T CB 2.578 71.511 68.868 0.108 0.000 1.090 65 T HN 0.593 nan 8.240 nan 0.000 0.496 66 K N -0.163 120.305 120.400 0.113 0.000 2.323 66 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 66 K C 0.584 177.217 176.600 0.054 0.000 1.043 66 K CA 0.117 56.461 56.287 0.096 0.000 0.997 66 K CB 0.148 32.687 32.500 0.064 0.000 0.807 66 K HN 0.495 nan 8.250 nan 0.000 0.497 67 K N 2.943 123.366 120.400 0.039 0.000 2.262 67 K HA 0.002 4.321 4.320 -0.000 0.000 0.282 67 K C -0.712 175.894 176.600 0.010 0.000 1.066 67 K CA -0.562 55.727 56.287 0.004 0.000 0.901 67 K CB 0.727 33.211 32.500 -0.027 0.000 1.089 67 K HN 0.067 nan 8.250 nan 0.000 0.476 68 E N 3.898 124.093 120.200 -0.010 0.000 2.696 68 E HA -0.148 4.202 4.350 -0.000 0.000 0.270 68 E C -0.618 175.981 176.600 -0.003 0.000 0.958 68 E CA 0.534 56.923 56.400 -0.019 0.000 0.964 68 E CB 0.035 29.714 29.700 -0.036 0.000 0.948 68 E HN 0.412 nan 8.360 nan 0.000 0.472 69 I N 2.231 122.805 120.570 0.007 0.000 2.354 69 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 69 I C 0.626 176.747 176.117 0.007 0.000 0.989 69 I CA -0.551 60.763 61.300 0.024 0.000 1.188 69 I CB 1.317 39.353 38.000 0.060 0.000 1.342 69 I HN 0.412 nan 8.210 nan 0.000 0.457 70 K N 5.337 125.741 120.400 0.007 0.000 2.130 70 K HA 0.562 4.881 4.320 -0.000 0.000 0.268 70 K C -0.591 176.015 176.600 0.010 0.000 0.983 70 K CA -0.712 55.576 56.287 0.002 0.000 0.893 70 K CB 0.818 33.318 32.500 -0.001 0.000 1.066 70 K HN 0.393 nan 8.250 nan 0.000 0.450 71 R N 3.560 124.064 120.500 0.007 0.000 2.532 71 R HA 0.226 4.566 4.340 -0.000 0.000 0.295 71 R C -1.868 174.437 176.300 0.008 0.000 0.968 71 R CA -2.164 53.942 56.100 0.011 0.000 0.916 71 R CB 0.891 31.196 30.300 0.009 0.000 1.124 71 R HN 0.558 nan 8.270 nan 0.000 0.463 72 P HA -0.169 nan 4.420 nan 0.000 0.219 72 P C 0.376 177.680 177.300 0.006 0.000 1.146 72 P CA 1.225 64.330 63.100 0.009 0.000 0.808 72 P CB 0.167 31.873 31.700 0.011 0.000 0.779 73 D N -0.923 119.481 120.400 0.006 0.000 2.392 73 D HA 0.024 4.664 4.640 -0.000 0.000 0.228 73 D C 1.478 177.779 176.300 0.001 0.000 1.003 73 D CA 1.131 55.133 54.000 0.003 0.000 0.917 73 D CB -0.849 39.953 40.800 0.004 0.000 0.890 73 D HN 0.302 nan 8.370 nan 0.000 0.532 74 G N -0.858 107.942 108.800 -0.000 0.000 2.195 74 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 74 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 74 G C 0.421 175.317 174.900 -0.007 0.000 0.990 74 G CA 0.293 45.391 45.100 -0.003 0.000 0.639 74 G HN 0.877 nan 8.290 nan 0.000 0.514 75 S N -0.386 115.309 115.700 -0.007 0.000 2.758 75 S HA 0.982 5.452 4.470 -0.000 0.000 0.292 75 S C 0.034 174.624 174.600 -0.017 0.000 1.131 75 S CA 0.502 58.694 58.200 -0.014 0.000 0.997 75 S CB 2.511 65.702 63.200 -0.015 0.000 1.111 75 S HN 2.061 nan 8.310 nan 0.000 0.552 76 A N -0.334 122.469 122.820 -0.029 0.000 2.587 76 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 76 A C -1.474 176.070 177.584 -0.068 0.000 1.087 76 A CA -0.609 51.406 52.037 -0.037 0.000 0.692 76 A CB 1.193 20.172 19.000 -0.035 0.000 1.291 76 A HN 0.965 nan 8.150 nan 0.000 0.407 77 I N 0.131 120.649 120.570 -0.087 0.000 2.785 77 I HA 0.866 5.035 4.170 -0.000 0.000 0.302 77 I C -0.352 175.625 176.117 -0.233 0.000 1.069 77 I CA -0.730 60.456 61.300 -0.190 0.000 1.045 77 I CB 1.948 39.839 38.000 -0.181 0.000 1.236 77 I HN 0.801 nan 8.210 nan 0.000 0.429 78 R N 5.277 125.533 120.500 -0.407 0.000 2.522 78 R HA 0.491 4.831 4.340 -0.000 0.000 0.273 78 R C -1.988 174.037 176.300 -0.458 0.000 1.133 78 R CA -0.431 55.493 56.100 -0.294 0.000 0.969 78 R CB 0.875 31.095 30.300 -0.134 0.000 1.235 78 R HN 0.468 nan 8.270 nan 0.000 0.433 79 F N 1.218 121.168 119.950 0.000 0.000 2.461 79 F HA 0.337 4.864 4.527 -0.000 0.000 0.337 79 F C 1.164 176.965 175.800 0.003 0.000 1.079 79 F CA -0.530 57.472 58.000 0.003 0.000 1.032 79 F CB 0.947 39.950 39.000 0.005 0.000 1.327 79 F HN 0.553 nan 8.300 nan 0.000 0.491 80 D N -0.730 119.802 120.400 0.220 0.000 2.339 80 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 80 D C -0.914 175.446 176.300 0.101 0.000 1.050 80 D CA 0.653 54.722 54.000 0.116 0.000 0.856 80 D CB -0.216 40.636 40.800 0.087 0.000 0.922 80 D HN 0.545 nan 8.370 nan 0.000 0.518 81 D N -2.224 118.251 120.400 0.125 0.000 2.671 81 D HA 0.229 4.869 4.640 -0.000 0.000 0.273 81 D C -1.107 175.231 176.300 0.063 0.000 1.264 81 D CA -0.872 53.173 54.000 0.076 0.000 0.788 81 D CB 0.257 41.087 40.800 0.050 0.000 1.324 81 D HN -0.285 nan 8.370 nan 0.000 0.424 82 N N -0.795 117.928 118.700 0.038 0.000 2.492 82 N HA 0.812 5.552 4.740 -0.000 0.000 0.289 82 N C -1.097 174.399 175.510 -0.024 0.000 1.133 82 N CA -0.573 52.484 53.050 0.013 0.000 0.961 82 N CB 1.981 40.486 38.487 0.031 0.000 1.186 82 N HN 0.735 nan 8.380 nan 0.000 0.493 83 A N -0.012 122.768 122.820 -0.066 0.000 2.589 83 A HA 0.863 5.183 4.320 -0.000 0.000 0.296 83 A C -1.516 176.009 177.584 -0.099 0.000 1.062 83 A CA -0.561 51.428 52.037 -0.079 0.000 0.686 83 A CB 0.976 19.920 19.000 -0.094 0.000 1.282 83 A HN 0.739 nan 8.150 nan 0.000 0.404 84 A N 0.040 122.808 122.820 -0.087 0.000 2.483 84 A HA 0.908 5.228 4.320 -0.000 0.000 0.286 84 A C -1.367 176.163 177.584 -0.091 0.000 1.207 84 A CA -0.656 51.319 52.037 -0.103 0.000 0.764 84 A CB 1.444 20.388 19.000 -0.094 0.000 1.341 84 A HN 1.689 nan 8.150 nan 0.000 0.428 85 V N 1.308 121.155 119.914 -0.111 0.000 2.525 85 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 85 V C -0.432 175.612 176.094 -0.083 0.000 1.034 85 V CA -0.328 61.921 62.300 -0.085 0.000 0.863 85 V CB 1.517 33.276 31.823 -0.106 0.000 0.999 85 V HN 0.719 nan 8.190 nan 0.000 0.423 86 I N 6.156 126.696 120.570 -0.050 0.000 2.618 86 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 86 I C -0.259 175.839 176.117 -0.030 0.000 1.146 86 I CA 0.431 61.707 61.300 -0.040 0.000 1.425 86 I CB 0.390 38.375 38.000 -0.026 0.000 1.383 86 I HN 0.340 nan 8.210 nan 0.000 0.562 87 I N 5.587 126.144 120.570 -0.023 0.000 2.797 87 I HA 0.315 4.485 4.170 -0.000 0.000 0.307 87 I C -0.046 176.079 176.117 0.013 0.000 1.033 87 I CA -0.780 60.522 61.300 0.004 0.000 1.071 87 I CB 1.675 39.686 38.000 0.019 0.000 1.255 87 I HN 0.590 nan 8.210 nan 0.000 0.445 88 N N 2.200 120.915 118.700 0.025 0.000 2.482 88 N HA 0.161 4.901 4.740 -0.000 0.000 0.279 88 N C 0.200 175.727 175.510 0.028 0.000 1.182 88 N CA -0.383 52.680 53.050 0.021 0.000 0.969 88 N CB 0.452 38.950 38.487 0.019 0.000 1.201 88 N HN 0.329 nan 8.380 nan 0.000 0.523 89 N N 0.343 119.055 118.700 0.021 0.000 2.137 89 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 89 N C 1.092 176.618 175.510 0.026 0.000 1.017 89 N CA 1.563 54.626 53.050 0.022 0.000 0.859 89 N CB -0.190 38.305 38.487 0.014 0.000 1.002 89 N HN 0.644 nan 8.380 nan 0.000 0.428 90 Q N -0.463 119.350 119.800 0.023 0.000 2.437 90 Q HA 0.051 4.390 4.340 -0.000 0.000 0.210 90 Q C -0.038 175.982 176.000 0.033 0.000 0.972 90 Q CA 0.345 56.160 55.803 0.020 0.000 0.903 90 Q CB 0.402 29.148 28.738 0.014 0.000 0.967 90 Q HN 0.199 nan 8.270 nan 0.000 0.486 91 L N -0.072 121.185 121.223 0.056 0.000 4.609 91 L HA -0.163 4.177 4.340 -0.000 0.000 0.396 91 L C -0.275 176.681 176.870 0.143 0.000 1.028 91 L CA 1.003 55.907 54.840 0.107 0.000 1.232 91 L CB -2.212 39.909 42.059 0.104 0.000 2.071 91 L HN 0.462 nan 8.230 nan 0.000 0.613 92 E N 1.082 121.336 120.200 0.090 0.000 2.222 92 E HA 0.675 5.025 4.350 -0.000 0.000 0.267 92 E C -2.453 174.184 176.600 0.063 0.000 0.963 92 E CA -2.265 54.188 56.400 0.089 0.000 0.837 92 E CB 1.575 31.305 29.700 0.049 0.000 1.183 92 E HN 0.032 nan 8.360 nan 0.000 0.403 93 P HA -0.041 nan 4.420 nan 0.000 0.266 93 P C -0.172 177.134 177.300 0.010 0.000 1.195 93 P CA 0.023 63.133 63.100 0.017 0.000 0.768 93 P CB 0.861 32.563 31.700 0.003 0.000 0.838 94 R N 1.574 122.076 120.500 0.003 0.000 2.254 94 R HA 0.144 4.483 4.340 -0.000 0.000 0.195 94 R C 1.391 177.692 176.300 0.001 0.000 0.957 94 R CA 0.235 56.337 56.100 0.003 0.000 1.024 94 R CB 0.094 30.395 30.300 0.002 0.000 0.952 94 R HN 0.549 nan 8.270 nan 0.000 0.484 95 G N 0.110 108.909 108.800 -0.002 0.000 2.528 95 G HA2 0.151 4.111 3.960 -0.000 0.000 0.289 95 G HA3 0.151 4.111 3.960 -0.000 0.000 0.289 95 G C 0.720 175.609 174.900 -0.019 0.000 1.192 95 G CA -0.251 44.848 45.100 -0.002 0.000 0.921 95 G HN 0.129 nan 8.290 nan 0.000 0.512 96 T N -2.869 111.669 114.554 -0.027 0.000 3.069 96 T HA 0.369 4.719 4.350 -0.000 0.000 0.252 96 T C 0.891 175.536 174.700 -0.092 0.000 1.053 96 T CA -0.059 62.015 62.100 -0.044 0.000 0.964 96 T CB 0.191 69.041 68.868 -0.029 0.000 1.005 96 T HN 0.323 nan 8.240 nan 0.000 0.532 97 R N 0.200 120.616 120.500 -0.141 0.000 2.795 97 R HA 0.728 5.068 4.340 -0.000 0.000 0.268 97 R C -1.788 174.307 176.300 -0.342 0.000 1.041 97 R CA -0.697 55.226 56.100 -0.295 0.000 0.927 97 R CB 1.935 31.952 30.300 -0.472 0.000 1.235 97 R HN 0.215 nan 8.270 nan 0.000 0.463 98 V N 0.340 119.956 119.914 -0.496 0.000 2.697 98 V HA 0.576 4.696 4.120 -0.000 0.000 0.300 98 V C -1.652 174.189 176.094 -0.423 0.000 1.115 98 V CA -0.749 61.352 62.300 -0.332 0.000 0.912 98 V CB 1.421 33.157 31.823 -0.145 0.000 1.024 98 V HN 0.575 nan 8.190 nan 0.000 0.431 99 F N 4.524 124.452 119.950 -0.036 0.000 2.403 99 F HA 0.970 5.497 4.527 -0.000 0.000 0.326 99 F C 1.194 176.970 175.800 -0.040 0.000 1.081 99 F CA 0.353 58.336 58.000 -0.030 0.000 1.041 99 F CB 1.551 40.536 39.000 -0.025 0.000 1.234 99 F HN 1.244 nan 8.300 nan 0.000 0.503 100 G N 1.520 110.416 108.800 0.161 0.000 2.814 100 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.677 100 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.677 100 G C -3.061 171.853 174.900 0.023 0.000 1.429 100 G CA -1.269 43.877 45.100 0.076 0.000 0.868 100 G HN 0.543 nan 8.290 nan 0.000 0.553 101 P HA 0.594 nan 4.420 nan 0.000 0.276 101 P C 0.009 177.250 177.300 -0.097 0.000 1.261 101 P CA 0.325 63.445 63.100 0.033 0.000 0.800 101 P CB 1.525 33.331 31.700 0.177 0.000 1.066 102 V N -4.213 115.675 119.914 -0.043 0.000 3.087 102 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 102 V C -0.496 175.623 176.094 0.041 0.000 1.187 102 V CA -1.488 60.739 62.300 -0.121 0.000 0.999 102 V CB 1.200 32.970 31.823 -0.088 0.000 1.049 102 V HN 0.717 nan 8.190 nan 0.000 0.431 103 A N 3.500 126.350 122.820 0.049 0.000 2.477 103 A HA 0.469 4.789 4.320 -0.000 0.000 0.246 103 A C 1.313 178.958 177.584 0.101 0.000 1.078 103 A CA 0.190 52.330 52.037 0.173 0.000 0.770 103 A CB 0.138 19.249 19.000 0.185 0.000 1.011 103 A HN 1.221 nan 8.150 nan 0.000 0.494 104 R N 1.318 121.879 120.500 0.102 0.000 2.241 104 R HA -0.131 4.209 4.340 -0.000 0.000 0.224 104 R C 0.467 176.814 176.300 0.077 0.000 1.101 104 R CA 1.467 57.613 56.100 0.076 0.000 0.995 104 R CB -0.252 30.086 30.300 0.063 0.000 0.870 104 R HN 0.665 nan 8.270 nan 0.000 0.463 105 E N 1.567 121.818 120.200 0.084 0.000 2.233 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 105 E C 1.821 178.485 176.600 0.108 0.000 1.004 105 E CA 1.104 57.555 56.400 0.085 0.000 0.819 105 E CB -0.256 29.495 29.700 0.085 0.000 0.738 105 E HN 0.410 nan 8.360 nan 0.000 0.478 106 L N -0.259 121.034 121.223 0.117 0.000 2.046 106 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 106 L C 2.587 179.570 176.870 0.187 0.000 1.077 106 L CA 1.376 56.334 54.840 0.195 0.000 0.747 106 L CB -0.350 41.792 42.059 0.139 0.000 0.896 106 L HN 0.109 nan 8.230 nan 0.000 0.432 107 R N 0.729 121.295 120.500 0.109 0.000 2.113 107 R HA -0.210 4.130 4.340 -0.000 0.000 0.231 107 R C 2.014 178.340 176.300 0.044 0.000 1.129 107 R CA 2.091 58.232 56.100 0.069 0.000 0.915 107 R CB -0.341 29.987 30.300 0.048 0.000 0.837 107 R HN 0.397 nan 8.270 nan 0.000 0.430 108 E N 0.354 120.581 120.200 0.044 0.000 2.510 108 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 108 E C 0.728 177.340 176.600 0.021 0.000 1.072 108 E CA 0.859 57.274 56.400 0.026 0.000 0.883 108 E CB 0.107 29.824 29.700 0.030 0.000 0.818 108 E HN 0.218 nan 8.360 nan 0.000 0.548 109 K N -0.355 120.071 120.400 0.043 0.000 2.355 109 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 109 K C 0.972 177.455 176.600 -0.196 0.000 1.039 109 K CA 0.494 56.798 56.287 0.029 0.000 1.075 109 K CB 0.954 33.589 32.500 0.225 0.000 0.870 109 K HN 0.332 nan 8.250 nan 0.000 0.540 110 G N 1.277 109.965 108.800 -0.187 0.000 2.157 110 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 110 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 110 G C 0.065 174.705 174.900 -0.433 0.000 0.982 110 G CA -0.300 44.604 45.100 -0.327 0.000 0.650 110 G HN 0.207 nan 8.290 nan 0.000 0.527 111 F N 1.639 121.587 119.950 -0.004 0.000 2.980 111 F HA 0.451 4.978 4.527 -0.000 0.000 0.299 111 F C 2.194 177.988 175.800 -0.010 0.000 1.211 111 F CA -0.638 57.357 58.000 -0.008 0.000 1.328 111 F CB 0.045 39.039 39.000 -0.010 0.000 1.154 111 F HN -0.009 nan 8.300 nan 0.000 0.528 112 M N -0.277 119.364 119.600 0.069 0.000 2.088 112 M HA -0.277 4.203 4.480 -0.000 0.000 0.256 112 M C 2.473 178.805 176.300 0.053 0.000 1.071 112 M CA 1.689 57.017 55.300 0.046 0.000 1.097 112 M CB -0.946 31.659 32.600 0.009 0.000 1.315 112 M HN 0.185 nan 8.290 nan 0.000 0.406 113 K N 0.628 121.059 120.400 0.052 0.000 2.077 113 K HA -0.184 4.136 4.320 -0.000 0.000 0.213 113 K C 1.635 178.257 176.600 0.037 0.000 1.051 113 K CA 1.711 58.021 56.287 0.039 0.000 0.929 113 K CB -0.488 32.039 32.500 0.044 0.000 0.715 113 K HN 0.197 nan 8.250 nan 0.000 0.451 114 I N -0.302 120.310 120.570 0.070 0.000 2.113 114 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 114 I C 2.158 178.284 176.117 0.015 0.000 1.070 114 I CA 0.986 62.306 61.300 0.033 0.000 1.332 114 I CB -0.737 37.285 38.000 0.037 0.000 1.044 114 I HN -0.069 nan 8.210 nan 0.000 0.402 115 V N 1.076 121.016 119.914 0.044 0.000 2.233 115 V HA -0.378 3.742 4.120 -0.000 0.000 0.252 115 V C 2.672 178.772 176.094 0.010 0.000 1.063 115 V CA 2.570 64.888 62.300 0.030 0.000 1.032 115 V CB -1.529 30.322 31.823 0.048 0.000 0.645 115 V HN 0.654 nan 8.190 nan 0.000 0.446 116 S N 0.394 116.100 115.700 0.010 0.000 2.365 116 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 116 S C 1.958 176.547 174.600 -0.018 0.000 1.039 116 S CA 2.004 60.203 58.200 -0.002 0.000 1.033 116 S CB -0.896 62.304 63.200 -0.001 0.000 0.887 116 S HN 0.486 nan 8.310 nan 0.000 0.447 117 L N 1.590 122.796 121.223 -0.029 0.000 2.191 117 L HA 0.087 4.426 4.340 -0.000 0.000 0.212 117 L C 1.689 178.514 176.870 -0.076 0.000 1.103 117 L CA 0.492 55.297 54.840 -0.058 0.000 0.769 117 L CB -0.821 41.195 42.059 -0.070 0.000 0.908 117 L HN 0.427 nan 8.230 nan 0.000 0.438 118 A N 0.414 123.202 122.820 -0.054 0.000 2.483 118 A HA 0.149 4.469 4.320 -0.000 0.000 0.238 118 A C -1.190 176.373 177.584 -0.034 0.000 1.070 118 A CA -0.819 51.187 52.037 -0.051 0.000 0.770 118 A CB -0.256 18.726 19.000 -0.030 0.000 1.008 118 A HN 0.070 nan 8.150 nan 0.000 0.497 119 P HA -0.021 nan 4.420 nan 0.000 0.225 119 P C 0.094 177.401 177.300 0.012 0.000 1.156 119 P CA 1.062 64.157 63.100 -0.008 0.000 0.787 119 P CB 0.352 32.056 31.700 0.006 0.000 0.802 120 E N -0.923 119.289 120.200 0.020 0.000 2.422 120 E HA 0.342 4.692 4.350 -0.000 0.000 0.289 120 E C -1.946 174.685 176.600 0.050 0.000 0.985 120 E CA -0.613 55.809 56.400 0.036 0.000 0.812 120 E CB 2.083 31.813 29.700 0.049 0.000 1.226 120 E HN -0.331 nan 8.360 nan 0.000 0.419 121 V N 4.946 124.891 119.914 0.053 0.000 2.581 121 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 121 V C -0.039 176.108 176.094 0.088 0.000 1.041 121 V CA -0.375 61.967 62.300 0.069 0.000 0.907 121 V CB 1.397 33.250 31.823 0.051 0.000 0.994 121 V HN 0.632 nan 8.190 nan 0.000 0.442 122 L N 0.000 121.301 121.223 0.129 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.907 54.840 0.112 0.000 0.813 122 L CB 0.000 42.132 42.059 0.121 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502