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 1ofi_1_G DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELPN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.712 174.700 0.020 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 T N 2.266 116.812 114.554 -0.014 0.000 2.971 2 T HA 0.686 5.036 4.350 0.000 0.000 0.304 2 T C -1.113 173.529 174.700 -0.097 0.000 1.038 2 T CA -0.503 61.562 62.100 -0.059 0.000 1.007 2 T CB 0.782 69.612 68.868 -0.064 0.000 1.055 2 T HN 0.514 nan 8.240 nan 0.000 0.451 3 I N 3.309 123.821 120.570 -0.096 0.000 2.497 3 I HA 0.541 4.711 4.170 0.000 0.000 0.284 3 I C -0.899 175.154 176.117 -0.107 0.000 1.060 3 I CA -0.852 60.384 61.300 -0.106 0.000 1.071 3 I CB 1.839 39.792 38.000 -0.077 0.000 1.216 3 I HN 0.291 nan 8.210 nan 0.000 0.442 4 V N 5.376 125.216 119.914 -0.123 0.000 2.914 4 V HA 0.733 4.853 4.120 0.000 0.000 0.314 4 V C -0.837 175.200 176.094 -0.096 0.000 1.084 4 V CA -0.174 62.065 62.300 -0.101 0.000 0.963 4 V CB 2.493 34.257 31.823 -0.097 0.000 1.025 4 V HN 0.710 nan 8.190 nan 0.000 0.432 5 S N 3.869 119.524 115.700 -0.074 0.000 2.575 5 S HA 0.826 5.296 4.470 0.000 0.000 0.278 5 S C -1.555 173.019 174.600 -0.043 0.000 1.139 5 S CA -0.455 57.708 58.200 -0.062 0.000 0.954 5 S CB 1.684 64.850 63.200 -0.056 0.000 1.054 5 S HN 0.806 nan 8.310 nan 0.000 0.483 6 V N 4.655 124.549 119.914 -0.034 0.000 2.735 6 V HA 0.697 4.817 4.120 0.000 0.000 0.310 6 V C -0.180 175.911 176.094 -0.005 0.000 1.061 6 V CA -0.938 61.352 62.300 -0.017 0.000 0.913 6 V CB 1.935 33.750 31.823 -0.013 0.000 1.005 6 V HN 0.900 nan 8.190 nan 0.000 0.428 7 R N 4.408 124.909 120.500 0.001 0.000 2.473 7 R HA 0.752 5.092 4.340 0.000 0.000 0.303 7 R C -0.821 175.486 176.300 0.012 0.000 1.002 7 R CA -0.637 55.468 56.100 0.009 0.000 0.884 7 R CB 1.376 31.681 30.300 0.008 0.000 1.173 7 R HN 0.978 nan 8.270 nan 0.000 0.464 8 R N 2.829 123.340 120.500 0.018 0.000 2.594 8 R HA 0.264 4.604 4.340 0.000 0.000 0.265 8 R C -1.252 175.060 176.300 0.020 0.000 1.070 8 R CA -0.662 55.448 56.100 0.017 0.000 0.909 8 R CB 0.884 31.194 30.300 0.016 0.000 1.243 8 R HN 0.714 nan 8.270 nan 0.000 0.455 9 N N 1.586 120.296 118.700 0.017 0.000 2.671 9 N HA -0.182 4.558 4.740 0.000 0.000 0.261 9 N C 0.806 176.327 175.510 0.019 0.000 1.053 9 N CA 1.739 54.799 53.050 0.017 0.000 0.732 9 N CB -0.945 37.552 38.487 0.016 0.000 0.887 9 N HN 1.143 nan 8.380 nan 0.000 0.546 10 G N -1.620 107.192 108.800 0.019 0.000 2.186 10 G HA2 -0.374 3.586 3.960 0.000 0.000 0.266 10 G HA3 -0.374 3.586 3.960 0.000 0.000 0.266 10 G C -0.171 174.745 174.900 0.026 0.000 0.982 10 G CA 0.676 45.788 45.100 0.021 0.000 0.670 10 G HN 0.497 nan 8.290 nan 0.000 0.533 11 Q N -0.502 119.315 119.800 0.029 0.000 2.312 11 Q HA 0.659 4.999 4.340 0.000 0.000 0.263 11 Q C -0.470 175.551 176.000 0.036 0.000 0.995 11 Q CA -0.560 55.265 55.803 0.038 0.000 0.853 11 Q CB 2.469 31.235 28.738 0.046 0.000 1.300 11 Q HN 0.254 nan 8.270 nan 0.000 0.448 12 V N 2.747 122.684 119.914 0.039 0.000 2.443 12 V HA 0.427 4.547 4.120 0.000 0.000 0.293 12 V C -0.510 175.599 176.094 0.025 0.000 1.021 12 V CA -0.709 61.607 62.300 0.027 0.000 0.848 12 V CB 2.011 33.850 31.823 0.027 0.000 0.998 12 V HN 0.482 nan 8.190 nan 0.000 0.424 13 V N 5.338 125.255 119.914 0.005 0.000 2.448 13 V HA 0.635 4.755 4.120 0.000 0.000 0.295 13 V C -0.422 175.639 176.094 -0.056 0.000 1.025 13 V CA -0.698 61.586 62.300 -0.026 0.000 0.859 13 V CB 1.975 33.768 31.823 -0.050 0.000 0.988 13 V HN 0.552 nan 8.190 nan 0.000 0.431 14 V N 3.591 123.463 119.914 -0.069 0.000 2.419 14 V HA 0.876 4.996 4.120 0.000 0.000 0.287 14 V C 0.436 176.465 176.094 -0.108 0.000 1.017 14 V CA -0.138 62.112 62.300 -0.084 0.000 0.844 14 V CB 1.408 33.189 31.823 -0.070 0.000 1.011 14 V HN 1.044 nan 8.190 nan 0.000 0.429 15 G N 2.112 110.833 108.800 -0.132 0.000 2.619 15 G HA2 0.880 4.840 3.960 0.000 0.000 0.296 15 G HA3 0.880 4.840 3.960 0.000 0.000 0.296 15 G C -0.559 174.234 174.900 -0.178 0.000 1.334 15 G CA -0.334 44.680 45.100 -0.143 0.000 0.934 15 G HN 1.058 nan 8.290 nan 0.000 0.476 16 G N -0.298 108.400 108.800 -0.170 0.000 2.684 16 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 16 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 16 G C -0.563 174.242 174.900 -0.158 0.000 1.425 16 G CA -0.246 44.733 45.100 -0.202 0.000 0.822 16 G HN 0.792 nan 8.290 nan 0.000 0.482 17 D N -1.024 119.283 120.400 -0.156 0.000 2.223 17 D HA 0.358 4.998 4.640 0.000 0.000 0.250 17 D C 0.915 177.294 176.300 0.132 0.000 1.287 17 D CA 0.556 54.598 54.000 0.070 0.000 0.977 17 D CB 0.679 41.530 40.800 0.084 0.000 1.177 17 D HN 0.957 nan 8.370 nan 0.000 0.536 18 G N -1.365 107.535 108.800 0.166 0.000 4.530 18 G HA2 0.044 4.004 3.960 0.000 0.000 0.284 18 G HA3 0.044 4.004 3.960 0.000 0.000 0.284 18 G C -0.058 174.912 174.900 0.117 0.000 1.008 18 G CA -0.248 44.932 45.100 0.133 0.000 0.770 18 G HN 0.575 nan 8.290 nan 0.000 0.424 19 Q N 1.251 121.122 119.800 0.118 0.000 2.296 19 Q HA 0.517 4.857 4.340 0.000 0.000 0.257 19 Q C -1.019 175.040 176.000 0.099 0.000 0.942 19 Q CA -0.329 55.540 55.803 0.110 0.000 0.939 19 Q CB 1.556 30.370 28.738 0.127 0.000 1.198 19 Q HN -0.037 nan 8.270 nan 0.000 0.429 20 V N 4.181 124.146 119.914 0.084 0.000 2.333 20 V HA 0.280 4.400 4.120 0.000 0.000 0.274 20 V C -0.544 175.592 176.094 0.070 0.000 1.028 20 V CA -0.578 61.759 62.300 0.062 0.000 0.851 20 V CB 1.188 33.041 31.823 0.050 0.000 1.000 20 V HN 0.803 nan 8.190 nan 0.000 0.456 21 S N 6.171 121.912 115.700 0.069 0.000 2.422 21 S HA 0.559 5.029 4.470 0.000 0.000 0.308 21 S C -0.446 174.170 174.600 0.026 0.000 1.097 21 S CA -0.433 57.829 58.200 0.102 0.000 1.099 21 S CB 1.238 64.582 63.200 0.241 0.000 0.976 21 S HN 0.618 nan 8.310 nan 0.000 0.471 22 L N 4.580 125.828 121.223 0.042 0.000 2.255 22 L HA 0.672 5.012 4.340 0.000 0.000 0.289 22 L C 0.803 177.693 176.870 0.033 0.000 1.046 22 L CA 0.874 55.722 54.840 0.014 0.000 0.816 22 L CB -0.441 41.628 42.059 0.016 0.000 1.197 22 L HN 0.902 nan 8.230 nan 0.000 0.427 23 G N 4.627 113.429 108.800 0.004 0.000 2.594 23 G HA2 -0.393 3.567 3.960 0.000 0.000 0.297 23 G HA3 -0.393 3.567 3.960 0.000 0.000 0.297 23 G C 0.526 175.505 174.900 0.130 0.000 1.273 23 G CA 0.633 45.753 45.100 0.034 0.000 0.974 23 G HN 0.851 nan 8.290 nan 0.000 0.552 24 N N 1.590 120.379 118.700 0.148 0.000 2.389 24 N HA 0.309 5.049 4.740 0.000 0.000 0.237 24 N C 0.448 176.040 175.510 0.136 0.000 1.148 24 N CA 0.567 53.740 53.050 0.205 0.000 0.854 24 N CB 0.130 38.701 38.487 0.139 0.000 1.115 24 N HN 0.836 nan 8.380 nan 0.000 0.492 25 T N -3.721 110.907 114.554 0.123 0.000 2.888 25 T HA 0.452 4.802 4.350 0.000 0.000 0.288 25 T C -0.359 174.397 174.700 0.093 0.000 1.063 25 T CA -0.691 61.459 62.100 0.083 0.000 1.010 25 T CB 2.139 71.038 68.868 0.053 0.000 1.214 25 T HN -0.309 nan 8.240 nan 0.000 0.533 26 V N 2.498 122.452 119.914 0.068 0.000 2.347 26 V HA 0.297 4.417 4.120 0.000 0.000 0.280 26 V C 0.941 177.065 176.094 0.051 0.000 1.021 26 V CA -0.650 61.691 62.300 0.069 0.000 0.847 26 V CB 1.120 32.980 31.823 0.060 0.000 0.990 26 V HN 1.007 nan 8.190 nan 0.000 0.444 27 M N 5.421 125.051 119.600 0.050 0.000 2.081 27 M HA 0.096 4.576 4.480 0.000 0.000 0.261 27 M C 0.620 176.941 176.300 0.036 0.000 1.075 27 M CA 1.658 56.979 55.300 0.036 0.000 1.133 27 M CB -0.022 32.595 32.600 0.029 0.000 1.330 27 M HN 0.637 nan 8.290 nan 0.000 0.414 28 K N -2.000 118.428 120.400 0.045 0.000 2.561 28 K HA 0.474 4.794 4.320 0.000 0.000 0.254 28 K C 0.371 177.006 176.600 0.058 0.000 0.942 28 K CA -0.122 56.193 56.287 0.046 0.000 0.818 28 K CB 0.492 33.017 32.500 0.043 0.000 1.306 28 K HN 0.083 nan 8.250 nan 0.000 0.435 29 G N 2.225 111.057 108.800 0.054 0.000 2.421 29 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 29 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 29 G C 0.243 175.185 174.900 0.070 0.000 1.143 29 G CA 0.344 45.481 45.100 0.062 0.000 0.784 29 G HN 0.824 nan 8.290 nan 0.000 0.541 30 N N 0.610 119.347 118.700 0.062 0.000 2.422 30 N HA 0.540 5.280 4.740 0.000 0.000 0.266 30 N C -0.910 174.648 175.510 0.080 0.000 1.007 30 N CA -0.047 53.043 53.050 0.067 0.000 0.941 30 N CB 1.883 40.401 38.487 0.052 0.000 1.115 30 N HN 0.168 nan 8.380 nan 0.000 0.492 31 A N 2.974 125.851 122.820 0.096 0.000 2.513 31 A HA 0.470 4.790 4.320 0.000 0.000 0.296 31 A C -0.762 176.893 177.584 0.118 0.000 1.052 31 A CA -0.913 51.196 52.037 0.119 0.000 0.714 31 A CB 1.239 20.318 19.000 0.133 0.000 1.279 31 A HN 0.664 nan 8.150 nan 0.000 0.397 32 R N 1.745 122.316 120.500 0.119 0.000 2.248 32 R HA 0.287 4.627 4.340 0.000 0.000 0.337 32 R C 0.288 176.606 176.300 0.029 0.000 1.106 32 R CA -0.141 55.992 56.100 0.056 0.000 0.959 32 R CB 0.807 31.122 30.300 0.026 0.000 1.075 32 R HN 0.699 nan 8.270 nan 0.000 0.480 33 K N 1.019 121.425 120.400 0.010 0.000 2.367 33 K HA 0.117 4.438 4.320 0.000 0.000 0.194 33 K C 0.039 176.377 176.600 -0.436 0.000 1.027 33 K CA 0.321 56.607 56.287 -0.002 0.000 1.075 33 K CB 0.851 33.442 32.500 0.151 0.000 0.845 33 K HN 0.188 nan 8.250 nan 0.000 0.529 34 V N 1.844 121.562 119.914 -0.326 0.000 2.540 34 V HA 0.399 4.519 4.120 0.000 0.000 0.302 34 V C -0.298 175.615 176.094 -0.302 0.000 1.035 34 V CA -0.858 61.247 62.300 -0.325 0.000 0.873 34 V CB 1.756 33.475 31.823 -0.173 0.000 0.992 34 V HN 0.163 nan 8.190 nan 0.000 0.428 35 R N 2.921 123.233 120.500 -0.312 0.000 2.846 35 R HA 0.685 5.025 4.340 0.000 0.000 0.263 35 R C -1.129 175.152 176.300 -0.032 0.000 1.080 35 R CA -1.175 54.813 56.100 -0.185 0.000 0.961 35 R CB 2.465 32.584 30.300 -0.303 0.000 1.231 35 R HN 0.571 nan 8.270 nan 0.000 0.465 36 R N 0.654 121.182 120.500 0.047 0.000 2.604 36 R HA 0.595 4.935 4.340 0.000 0.000 0.287 36 R C -0.587 175.814 176.300 0.168 0.000 0.970 36 R CA -0.641 55.517 56.100 0.097 0.000 0.946 36 R CB 1.122 31.463 30.300 0.068 0.000 1.127 36 R HN 0.298 nan 8.270 nan 0.000 0.473 37 L N 0.990 122.317 121.223 0.174 0.000 2.303 37 L HA 0.402 4.742 4.340 0.000 0.000 0.256 37 L C -0.346 176.647 176.870 0.204 0.000 1.034 37 L CA -1.118 53.831 54.840 0.182 0.000 0.832 37 L CB 1.313 43.483 42.059 0.184 0.000 1.403 37 L HN 0.661 nan 8.230 nan 0.000 0.419 38 Y N 3.808 124.109 120.300 0.001 0.000 2.945 38 Y HA -0.366 4.184 4.550 0.000 0.000 0.161 38 Y C 0.609 176.508 175.900 -0.002 0.000 1.672 38 Y CA 0.361 58.449 58.100 -0.020 0.000 0.920 38 Y CB -0.594 37.845 38.460 -0.036 0.000 1.489 38 Y HN 0.917 nan 8.280 nan 0.000 0.354 39 N N 0.401 119.105 118.700 0.007 0.000 2.717 39 N HA -0.237 4.503 4.740 0.000 0.000 0.248 39 N C 0.656 176.144 175.510 -0.036 0.000 1.099 39 N CA 2.062 55.069 53.050 -0.070 0.000 0.843 39 N CB -1.538 36.822 38.487 -0.212 0.000 1.155 39 N HN 1.685 nan 8.380 nan 0.000 0.580 40 G N -0.593 108.218 108.800 0.019 0.000 2.270 40 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 40 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 40 G C 0.391 175.306 174.900 0.026 0.000 1.079 40 G CA 0.456 45.576 45.100 0.034 0.000 0.807 40 G HN 0.319 nan 8.290 nan 0.000 0.492 41 K N -0.777 119.649 120.400 0.043 0.000 2.438 41 K HA 0.384 4.704 4.320 0.000 0.000 0.206 41 K C 0.580 177.244 176.600 0.106 0.000 1.081 41 K CA 0.829 57.144 56.287 0.048 0.000 1.053 41 K CB 1.455 33.950 32.500 -0.008 0.000 0.908 41 K HN 1.206 nan 8.250 nan 0.000 0.556 42 V N -1.369 118.627 119.914 0.138 0.000 2.623 42 V HA 0.542 4.662 4.120 0.000 0.000 0.304 42 V C -0.452 175.723 176.094 0.136 0.000 1.054 42 V CA -1.104 61.288 62.300 0.153 0.000 0.882 42 V CB 1.942 33.889 31.823 0.206 0.000 1.002 42 V HN -0.073 nan 8.190 nan 0.000 0.424 43 L N 4.235 125.517 121.223 0.099 0.000 2.350 43 L HA 0.917 5.257 4.340 0.000 0.000 0.275 43 L C 0.526 177.423 176.870 0.045 0.000 1.099 43 L CA -0.210 54.666 54.840 0.058 0.000 0.808 43 L CB 1.574 43.645 42.059 0.021 0.000 1.149 43 L HN 1.014 nan 8.230 nan 0.000 0.442 44 A N 1.670 124.493 122.820 0.004 0.000 2.475 44 A HA 0.881 5.201 4.320 0.000 0.000 0.301 44 A C -0.460 176.988 177.584 -0.226 0.000 1.059 44 A CA -0.364 51.643 52.037 -0.050 0.000 0.710 44 A CB 1.981 21.064 19.000 0.138 0.000 1.288 44 A HN 0.754 nan 8.150 nan 0.000 0.408 45 G N 1.066 109.714 108.800 -0.253 0.000 2.711 45 G HA2 0.613 4.573 3.960 0.000 0.000 0.288 45 G HA3 0.613 4.573 3.960 0.000 0.000 0.288 45 G C -0.720 174.070 174.900 -0.183 0.000 1.451 45 G CA -0.517 44.396 45.100 -0.312 0.000 1.186 45 G HN 1.098 nan 8.290 nan 0.000 0.560 46 F N 1.264 121.078 119.950 -0.227 0.000 2.458 46 F HA 0.894 5.421 4.527 0.000 0.000 0.330 46 F C 0.191 175.888 175.800 -0.172 0.000 1.082 46 F CA -1.374 56.502 58.000 -0.207 0.000 0.995 46 F CB 2.062 40.894 39.000 -0.280 0.000 1.170 46 F HN 0.639 nan 8.300 nan 0.000 0.478 47 A N 1.697 124.563 122.820 0.078 0.000 2.485 47 A HA 0.971 5.291 4.320 0.000 0.000 0.292 47 A C 0.135 177.663 177.584 -0.093 0.000 1.147 47 A CA -0.406 51.615 52.037 -0.027 0.000 0.750 47 A CB 1.050 20.031 19.000 -0.032 0.000 1.331 47 A HN 2.008 nan 8.150 nan 0.000 0.419 48 G N -0.611 108.126 108.800 -0.105 0.000 2.516 48 G HA2 0.393 4.353 3.960 0.000 0.000 0.220 48 G HA3 0.393 4.353 3.960 0.000 0.000 0.220 48 G C 0.504 175.329 174.900 -0.125 0.000 1.165 48 G CA 0.082 45.116 45.100 -0.111 0.000 1.013 48 G HN 2.110 nan 8.290 nan 0.000 0.590 49 G N -0.414 108.322 108.800 -0.107 0.000 2.333 49 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 49 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 49 G C 1.038 175.884 174.900 -0.090 0.000 1.150 49 G CA 1.374 46.420 45.100 -0.090 0.000 0.895 49 G HN 1.563 nan 8.290 nan 0.000 0.444 50 T N 2.768 117.276 114.554 -0.078 0.000 2.594 50 T HA -0.362 3.988 4.350 0.000 0.000 0.266 50 T C 2.680 177.443 174.700 0.104 0.000 1.070 50 T CA 3.168 65.262 62.100 -0.010 0.000 1.166 50 T CB -0.399 68.470 68.868 0.000 0.000 0.862 50 T HN 0.750 nan 8.240 nan 0.000 0.436 51 A N 1.240 124.080 122.820 0.033 0.000 1.841 51 A HA -0.134 4.186 4.320 0.000 0.000 0.216 51 A C 2.217 179.860 177.584 0.098 0.000 1.199 51 A CA 2.333 54.401 52.037 0.051 0.000 0.621 51 A CB -1.131 17.877 19.000 0.013 0.000 0.835 51 A HN 0.600 nan 8.150 nan 0.000 0.445 52 D N -0.377 120.053 120.400 0.051 0.000 2.264 52 D HA 0.066 4.706 4.640 0.000 0.000 0.208 52 D C 2.090 178.427 176.300 0.062 0.000 0.966 52 D CA 1.194 55.232 54.000 0.063 0.000 0.864 52 D CB -0.270 40.549 40.800 0.032 0.000 0.933 52 D HN 0.433 nan 8.370 nan 0.000 0.499 53 A N 0.011 122.816 122.820 -0.025 0.000 1.854 53 A HA -0.113 4.207 4.320 0.000 0.000 0.214 53 A C 2.003 179.580 177.584 -0.011 0.000 1.192 53 A CA 0.782 52.741 52.037 -0.131 0.000 0.611 53 A CB -0.996 17.694 19.000 -0.516 0.000 0.832 53 A HN 0.138 nan 8.150 nan 0.000 0.442 54 F N 0.232 120.135 119.950 -0.078 0.000 2.126 54 F HA -0.167 4.360 4.527 0.000 0.000 0.299 54 F C 2.913 178.882 175.800 0.282 0.000 1.096 54 F CA 1.967 60.076 58.000 0.183 0.000 1.255 54 F CB -0.582 38.470 39.000 0.086 0.000 0.997 54 F HN 0.279 nan 8.300 nan 0.000 0.479 55 T N -0.328 114.437 114.554 0.351 0.000 3.035 55 T HA -0.105 4.245 4.350 0.000 0.000 0.268 55 T C 2.049 176.908 174.700 0.265 0.000 1.109 55 T CA 0.755 63.017 62.100 0.269 0.000 1.119 55 T CB -0.301 68.680 68.868 0.188 0.000 0.900 55 T HN 0.286 nan 8.240 nan 0.000 0.503 56 L N -0.608 120.783 121.223 0.280 0.000 2.049 56 L HA 0.156 4.496 4.340 0.000 0.000 0.203 56 L C 2.175 179.240 176.870 0.325 0.000 1.074 56 L CA 1.494 56.509 54.840 0.291 0.000 0.749 56 L CB -0.548 41.641 42.059 0.217 0.000 0.907 56 L HN 0.391 nan 8.230 nan 0.000 0.439 57 F N 1.366 121.434 119.950 0.196 0.000 2.027 57 F HA -0.380 4.147 4.527 0.000 0.000 0.297 57 F C 2.271 178.202 175.800 0.219 0.000 1.129 57 F CA 2.365 60.480 58.000 0.192 0.000 1.195 57 F CB -0.170 38.945 39.000 0.190 0.000 0.960 57 F HN 0.110 nan 8.300 nan 0.000 0.485 58 E N 0.335 120.597 120.200 0.103 0.000 2.114 58 E HA -0.267 4.083 4.350 0.000 0.000 0.199 58 E C 1.978 178.548 176.600 -0.050 0.000 1.008 58 E CA 1.896 58.264 56.400 -0.053 0.000 0.810 58 E CB -0.436 29.348 29.700 0.140 0.000 0.739 58 E HN 0.359 nan 8.360 nan 0.000 0.456 59 L N -0.605 120.655 121.223 0.061 0.000 2.141 59 L HA -0.105 4.235 4.340 0.000 0.000 0.209 59 L C 1.938 178.834 176.870 0.044 0.000 1.094 59 L CA 1.276 56.143 54.840 0.045 0.000 0.763 59 L CB -0.379 41.732 42.059 0.087 0.000 0.908 59 L HN 0.163 nan 8.230 nan 0.000 0.437 60 F N 0.172 120.076 119.950 -0.076 0.000 2.325 60 F HA -0.139 4.388 4.527 0.000 0.000 0.299 60 F C 2.456 178.145 175.800 -0.184 0.000 1.090 60 F CA 1.365 59.307 58.000 -0.096 0.000 1.392 60 F CB -0.054 38.916 39.000 -0.050 0.000 1.053 60 F HN 0.242 nan 8.300 nan 0.000 0.521 61 E N 0.211 120.272 120.200 -0.231 0.000 2.072 61 E HA -0.208 4.142 4.350 0.000 0.000 0.191 61 E C 2.339 178.773 176.600 -0.276 0.000 0.985 61 E CA 1.055 57.257 56.400 -0.330 0.000 0.801 61 E CB -0.094 29.364 29.700 -0.404 0.000 0.750 61 E HN 0.403 nan 8.360 nan 0.000 0.452 62 R N 0.254 120.633 120.500 -0.202 0.000 2.081 62 R HA -0.120 4.220 4.340 0.000 0.000 0.235 62 R C 2.391 178.578 176.300 -0.189 0.000 1.131 62 R CA 1.357 57.364 56.100 -0.154 0.000 0.960 62 R CB -0.172 30.067 30.300 -0.102 0.000 0.856 62 R HN -0.048 nan 8.270 nan 0.000 0.436 63 K N 1.048 121.293 120.400 -0.258 0.000 2.009 63 K HA -0.103 4.217 4.320 0.000 0.000 0.210 63 K C 2.023 178.409 176.600 -0.357 0.000 1.049 63 K CA 1.332 57.430 56.287 -0.315 0.000 0.929 63 K CB -0.642 31.601 32.500 -0.428 0.000 0.714 63 K HN 0.101 nan 8.250 nan 0.000 0.440 64 L N 0.940 121.840 121.223 -0.539 0.000 1.956 64 L HA -0.253 4.087 4.340 0.000 0.000 0.216 64 L C 2.192 178.745 176.870 -0.528 0.000 1.073 64 L CA 1.523 56.002 54.840 -0.601 0.000 0.762 64 L CB -0.698 40.955 42.059 -0.677 0.000 0.889 64 L HN 0.242 nan 8.230 nan 0.000 0.433 65 E N 0.004 119.969 120.200 -0.392 0.000 2.187 65 E HA -0.258 4.092 4.350 0.000 0.000 0.199 65 E C 2.027 178.531 176.600 -0.161 0.000 1.004 65 E CA 1.580 57.838 56.400 -0.237 0.000 0.813 65 E CB -0.300 29.332 29.700 -0.113 0.000 0.736 65 E HN 0.616 nan 8.360 nan 0.000 0.468 66 M N -0.293 119.248 119.600 -0.097 0.000 2.561 66 M HA -0.002 4.478 4.480 0.000 0.000 0.238 66 M C 0.023 176.301 176.300 -0.037 0.000 1.131 66 M CA 0.537 55.833 55.300 -0.008 0.000 1.046 66 M CB 0.109 32.762 32.600 0.087 0.000 1.532 66 M HN -0.014 nan 8.290 nan 0.000 0.497 67 H N -0.175 118.745 119.070 -0.250 0.000 2.616 67 H HA 0.279 4.835 4.556 0.000 0.000 0.229 67 H C -0.513 174.594 175.328 -0.369 0.000 1.418 67 H CA -0.595 55.327 56.048 -0.210 0.000 1.248 67 H CB -0.046 29.626 29.762 -0.151 0.000 1.822 67 H HN 0.114 nan 8.280 nan 0.000 0.522 68 Q N 0.456 120.075 119.800 -0.302 0.000 2.346 68 Q HA -0.283 4.057 4.340 0.000 0.000 0.302 68 Q C 1.620 177.243 176.000 -0.629 0.000 1.196 68 Q CA 1.243 56.796 55.803 -0.416 0.000 0.929 68 Q CB -1.569 26.871 28.738 -0.498 0.000 1.245 68 Q HN 0.956 nan 8.270 nan 0.000 0.502 69 G N -1.059 107.267 108.800 -0.791 0.000 2.196 69 G HA2 -0.377 3.583 3.960 0.000 0.000 0.268 69 G HA3 -0.377 3.583 3.960 0.000 0.000 0.268 69 G C -0.120 174.616 174.900 -0.274 0.000 0.975 69 G CA 0.407 45.019 45.100 -0.815 0.000 0.648 69 G HN 0.640 nan 8.290 nan 0.000 0.538 70 H N 1.313 120.348 119.070 -0.059 0.000 3.440 70 H HA 0.124 4.680 4.556 0.000 0.000 0.232 70 H C 1.810 177.115 175.328 -0.038 0.000 1.130 70 H CA 0.247 56.292 56.048 -0.004 0.000 1.459 70 H CB 0.132 29.909 29.762 0.025 0.000 1.607 70 H HN 0.181 nan 8.280 nan 0.000 0.515 71 L N 3.775 125.057 121.223 0.098 0.000 1.988 71 L HA -0.294 4.046 4.340 0.000 0.000 0.240 71 L C 2.367 179.300 176.870 0.104 0.000 1.096 71 L CA 1.548 56.447 54.840 0.098 0.000 0.827 71 L CB -0.813 41.339 42.059 0.156 0.000 0.916 71 L HN 0.511 nan 8.230 nan 0.000 0.440 72 L N 0.103 121.391 121.223 0.109 0.000 2.077 72 L HA -0.359 3.981 4.340 0.000 0.000 0.231 72 L C 2.716 179.622 176.870 0.061 0.000 1.100 72 L CA 2.791 57.682 54.840 0.085 0.000 0.819 72 L CB -1.135 40.960 42.059 0.060 0.000 0.913 72 L HN 0.505 nan 8.230 nan 0.000 0.446 73 K N -0.163 120.267 120.400 0.050 0.000 1.977 73 K HA -0.173 4.147 4.320 0.000 0.000 0.218 73 K C 2.094 178.644 176.600 -0.083 0.000 1.051 73 K CA 2.337 58.637 56.287 0.022 0.000 0.953 73 K CB -0.666 31.890 32.500 0.093 0.000 0.727 73 K HN 0.389 nan 8.250 nan 0.000 0.445 74 S N 0.458 116.047 115.700 -0.184 0.000 2.393 74 S HA -0.326 4.144 4.470 0.000 0.000 0.234 74 S C 1.969 176.466 174.600 -0.172 0.000 1.064 74 S CA 1.624 59.591 58.200 -0.388 0.000 1.088 74 S CB -0.916 61.987 63.200 -0.494 0.000 0.939 74 S HN 0.567 nan 8.310 nan 0.000 0.448 75 A N 1.298 124.161 122.820 0.072 0.000 1.834 75 A HA -0.080 4.240 4.320 0.000 0.000 0.216 75 A C 2.370 180.025 177.584 0.119 0.000 1.203 75 A CA 1.881 54.060 52.037 0.238 0.000 0.621 75 A CB -1.239 17.907 19.000 0.243 0.000 0.841 75 A HN 0.341 nan 8.150 nan 0.000 0.446 76 V N 0.543 120.499 119.914 0.069 0.000 2.439 76 V HA -0.297 3.823 4.120 0.000 0.000 0.253 76 V C 2.603 178.719 176.094 0.038 0.000 1.074 76 V CA 2.334 64.667 62.300 0.055 0.000 1.076 76 V CB -0.896 30.949 31.823 0.037 0.000 0.664 76 V HN 0.517 nan 8.190 nan 0.000 0.461 77 E N -0.274 119.912 120.200 -0.024 0.000 2.017 77 E HA -0.216 4.134 4.350 0.000 0.000 0.193 77 E C 2.165 178.754 176.600 -0.018 0.000 0.997 77 E CA 1.424 57.788 56.400 -0.059 0.000 0.804 77 E CB -0.600 28.966 29.700 -0.222 0.000 0.757 77 E HN 0.482 nan 8.360 nan 0.000 0.448 78 L N 1.199 122.424 121.223 0.003 0.000 2.013 78 L HA -0.201 4.139 4.340 0.000 0.000 0.212 78 L C 2.247 179.239 176.870 0.204 0.000 1.073 78 L CA 2.463 57.344 54.840 0.068 0.000 0.753 78 L CB -0.940 41.246 42.059 0.212 0.000 0.890 78 L HN 0.089 nan 8.230 nan 0.000 0.432 79 A N -0.432 122.558 122.820 0.283 0.000 1.892 79 A HA -0.333 3.987 4.320 0.000 0.000 0.218 79 A C 2.359 180.113 177.584 0.284 0.000 1.188 79 A CA 2.292 54.545 52.037 0.360 0.000 0.631 79 A CB -0.808 18.307 19.000 0.190 0.000 0.822 79 A HN 0.503 nan 8.150 nan 0.000 0.447 80 K N 0.293 120.774 120.400 0.135 0.000 2.089 80 K HA -0.221 4.099 4.320 0.000 0.000 0.210 80 K C 1.285 177.910 176.600 0.041 0.000 1.048 80 K CA 2.162 58.495 56.287 0.077 0.000 0.926 80 K CB -0.586 31.934 32.500 0.033 0.000 0.714 80 K HN 0.439 nan 8.250 nan 0.000 0.448 81 D N -0.793 119.579 120.400 -0.048 0.000 2.228 81 D HA -0.195 4.445 4.640 0.000 0.000 0.203 81 D C 1.409 177.576 176.300 -0.221 0.000 0.988 81 D CA 0.879 54.756 54.000 -0.204 0.000 0.864 81 D CB -0.129 40.426 40.800 -0.407 0.000 0.928 81 D HN 0.408 nan 8.370 nan 0.000 0.469 82 W N 0.374 121.678 121.300 0.006 0.000 2.640 82 W HA 0.120 4.780 4.660 0.000 0.000 0.268 82 W C 1.820 178.341 176.519 0.004 0.000 1.263 82 W CA 0.020 57.369 57.345 0.006 0.000 1.344 82 W CB -0.104 29.359 29.460 0.006 0.000 1.093 82 W HN 0.030 nan 8.180 nan 0.000 0.603 83 R N 0.053 120.669 120.500 0.194 0.000 2.297 83 R HA -0.020 4.320 4.340 0.000 0.000 0.197 83 R C 2.150 178.489 176.300 0.064 0.000 0.943 83 R CA 1.175 57.344 56.100 0.117 0.000 1.038 83 R CB -0.241 30.118 30.300 0.098 0.000 0.957 83 R HN 0.020 nan 8.270 nan 0.000 0.484 84 T N 0.564 115.142 114.554 0.040 0.000 2.411 84 T HA -0.191 4.159 4.350 0.000 0.000 0.240 84 T C 1.196 175.907 174.700 0.018 0.000 1.311 84 T CA 1.834 63.943 62.100 0.014 0.000 1.306 84 T CB -0.167 68.692 68.868 -0.014 0.000 0.872 84 T HN 0.333 nan 8.240 nan 0.000 0.390 85 D N -1.030 119.377 120.400 0.012 0.000 1.921 85 D HA 0.048 4.688 4.640 0.000 0.000 0.470 85 D C 0.817 177.126 176.300 0.015 0.000 0.957 85 D CA -0.348 53.661 54.000 0.014 0.000 0.974 85 D CB -0.444 40.360 40.800 0.007 0.000 1.682 85 D HN 0.524 nan 8.370 nan 0.000 0.528 86 R N 1.614 122.116 120.500 0.004 0.000 2.280 86 R HA 0.663 5.003 4.340 0.000 0.000 0.326 86 R C -0.370 175.937 176.300 0.013 0.000 1.080 86 R CA -0.369 55.734 56.100 0.004 0.000 1.002 86 R CB 0.423 30.716 30.300 -0.011 0.000 1.136 86 R HN 0.094 nan 8.270 nan 0.000 0.509 87 A N 6.206 129.052 122.820 0.043 0.000 2.532 87 A HA -0.005 4.315 4.320 0.000 0.000 0.269 87 A C 0.393 178.027 177.584 0.084 0.000 1.079 87 A CA 0.079 52.169 52.037 0.088 0.000 0.800 87 A CB -0.206 18.846 19.000 0.087 0.000 1.000 87 A HN 0.621 nan 8.150 nan 0.000 0.522 88 L N 2.832 124.106 121.223 0.084 0.000 2.476 88 L HA 0.131 4.471 4.340 0.000 0.000 0.264 88 L C 1.969 178.943 176.870 0.174 0.000 1.224 88 L CA 0.379 55.241 54.840 0.036 0.000 0.821 88 L CB -0.196 41.733 42.059 -0.216 0.000 1.101 88 L HN 0.908 nan 8.230 nan 0.000 0.488 89 R N 0.645 121.225 120.500 0.133 0.000 2.265 89 R HA -0.249 4.091 4.340 0.000 0.000 0.268 89 R C 0.351 176.766 176.300 0.192 0.000 1.178 89 R CA 1.832 58.018 56.100 0.143 0.000 1.005 89 R CB -0.273 30.101 30.300 0.122 0.000 0.891 89 R HN 0.536 nan 8.270 nan 0.000 0.472 90 K N 0.220 120.833 120.400 0.356 0.000 4.326 90 K HA -0.169 4.151 4.320 0.000 0.000 0.299 90 K C -1.364 175.299 176.600 0.104 0.000 1.005 90 K CA -0.063 56.358 56.287 0.225 0.000 0.935 90 K CB -0.932 31.633 32.500 0.107 0.000 1.551 90 K HN -0.015 nan 8.250 nan 0.000 0.438 91 L N 2.832 124.144 121.223 0.148 0.000 2.499 91 L HA 0.053 4.393 4.340 0.000 0.000 0.273 91 L C 1.027 177.881 176.870 -0.026 0.000 1.195 91 L CA 1.021 55.908 54.840 0.079 0.000 0.882 91 L CB 0.648 42.795 42.059 0.146 0.000 1.133 91 L HN 0.263 nan 8.230 nan 0.000 0.483 92 E N 3.341 123.525 120.200 -0.026 0.000 1.924 92 E HA 0.579 4.929 4.350 0.000 0.000 0.261 92 E C -0.326 176.234 176.600 -0.066 0.000 1.088 92 E CA -0.210 56.154 56.400 -0.060 0.000 0.909 92 E CB 0.640 30.309 29.700 -0.052 0.000 1.112 92 E HN 0.730 nan 8.360 nan 0.000 0.425 93 A N 3.074 125.845 122.820 -0.082 0.000 2.467 93 A HA 0.751 5.071 4.320 0.000 0.000 0.301 93 A C -1.388 176.144 177.584 -0.087 0.000 1.126 93 A CA -0.747 51.244 52.037 -0.077 0.000 0.632 93 A CB 1.508 20.475 19.000 -0.054 0.000 1.331 93 A HN 0.391 nan 8.150 nan 0.000 0.482 94 M N 0.231 119.791 119.600 -0.066 0.000 2.413 94 M HA 0.484 4.964 4.480 0.000 0.000 0.287 94 M C -1.910 174.366 176.300 -0.040 0.000 1.186 94 M CA -0.120 55.136 55.300 -0.073 0.000 0.927 94 M CB 2.256 34.804 32.600 -0.086 0.000 1.715 94 M HN 0.567 nan 8.290 nan 0.000 0.478 95 L N 3.211 124.390 121.223 -0.072 0.000 2.365 95 L HA 0.654 4.994 4.340 0.000 0.000 0.273 95 L C -1.124 175.659 176.870 -0.145 0.000 1.000 95 L CA -0.644 54.142 54.840 -0.091 0.000 0.819 95 L CB 2.522 44.504 42.059 -0.128 0.000 1.284 95 L HN 0.631 nan 8.230 nan 0.000 0.418 96 I N 4.103 124.591 120.570 -0.136 0.000 2.354 96 I HA 0.382 4.552 4.170 0.000 0.000 0.286 96 I C -0.611 175.418 176.117 -0.146 0.000 1.007 96 I CA -0.694 60.527 61.300 -0.130 0.000 1.167 96 I CB 1.665 39.605 38.000 -0.101 0.000 1.320 96 I HN 0.261 nan 8.210 nan 0.000 0.458 97 V N 3.450 123.264 119.914 -0.166 0.000 2.823 97 V HA 1.046 5.166 4.120 0.000 0.000 0.312 97 V C -0.369 175.707 176.094 -0.030 0.000 1.072 97 V CA -0.492 61.734 62.300 -0.123 0.000 0.937 97 V CB 1.583 33.244 31.823 -0.272 0.000 1.013 97 V HN 0.784 nan 8.190 nan 0.000 0.430 98 A N 2.702 125.539 122.820 0.028 0.000 2.586 98 A HA 0.922 5.242 4.320 0.000 0.000 0.291 98 A C -1.394 176.234 177.584 0.073 0.000 1.062 98 A CA 0.074 52.139 52.037 0.048 0.000 0.666 98 A CB 1.932 20.943 19.000 0.017 0.000 1.281 98 A HN 1.460 nan 8.150 nan 0.000 0.421 99 D N -0.847 119.598 120.400 0.075 0.000 3.236 99 D HA 0.337 4.977 4.640 0.000 0.000 0.325 99 D C 0.494 176.833 176.300 0.065 0.000 1.352 99 D CA -0.150 53.899 54.000 0.080 0.000 0.979 99 D CB -0.104 40.762 40.800 0.110 0.000 1.410 99 D HN 0.276 nan 8.370 nan 0.000 0.588 100 E N -0.242 119.998 120.200 0.066 0.000 2.267 100 E HA -0.088 4.262 4.350 0.000 0.000 0.197 100 E C 1.406 178.037 176.600 0.052 0.000 0.998 100 E CA 1.545 57.978 56.400 0.054 0.000 0.830 100 E CB 0.065 29.796 29.700 0.053 0.000 0.751 100 E HN 0.367 nan 8.360 nan 0.000 0.491 101 K N -0.620 119.817 120.400 0.062 0.000 2.019 101 K HA 0.072 4.392 4.320 0.000 0.000 0.209 101 K C 0.577 177.204 176.600 0.045 0.000 1.032 101 K CA 0.712 57.032 56.287 0.055 0.000 0.947 101 K CB 0.226 32.767 32.500 0.070 0.000 0.757 101 K HN -0.074 nan 8.250 nan 0.000 0.444 102 E N -0.353 119.878 120.200 0.051 0.000 2.458 102 E HA 0.334 4.684 4.350 0.000 0.000 0.278 102 E C -1.265 175.357 176.600 0.037 0.000 1.004 102 E CA -0.441 55.982 56.400 0.039 0.000 0.823 102 E CB 2.383 32.104 29.700 0.036 0.000 1.396 102 E HN -0.049 nan 8.360 nan 0.000 0.463 103 S N 0.155 115.867 115.700 0.020 0.000 2.638 103 S HA 0.789 5.259 4.470 0.000 0.000 0.298 103 S C -0.958 173.641 174.600 -0.002 0.000 1.111 103 S CA -0.590 57.614 58.200 0.006 0.000 1.027 103 S CB 1.270 64.466 63.200 -0.007 0.000 1.064 103 S HN 0.336 nan 8.310 nan 0.000 0.525 104 L N 2.110 123.318 121.223 -0.024 0.000 2.703 104 L HA 0.528 4.868 4.340 0.000 0.000 0.257 104 L C -1.587 175.235 176.870 -0.081 0.000 0.923 104 L CA -0.349 54.470 54.840 -0.035 0.000 0.936 104 L CB 1.391 43.446 42.059 -0.007 0.000 1.482 104 L HN 0.786 nan 8.230 nan 0.000 0.432 105 I N 1.681 122.203 120.570 -0.080 0.000 2.525 105 I HA 0.777 4.947 4.170 0.000 0.000 0.301 105 I C -1.032 175.020 176.117 -0.110 0.000 0.992 105 I CA -0.626 60.610 61.300 -0.107 0.000 1.162 105 I CB 1.894 39.840 38.000 -0.090 0.000 1.332 105 I HN 0.493 nan 8.210 nan 0.000 0.458 106 I N 4.241 124.727 120.570 -0.139 0.000 2.478 106 I HA 0.325 4.495 4.170 0.000 0.000 0.287 106 I C 0.262 176.288 176.117 -0.151 0.000 1.042 106 I CA -0.527 60.696 61.300 -0.129 0.000 1.067 106 I CB 2.300 40.221 38.000 -0.132 0.000 1.233 106 I HN 0.765 nan 8.210 nan 0.000 0.431 107 T N 1.036 115.481 114.554 -0.182 0.000 2.874 107 T HA 0.353 4.703 4.350 0.000 0.000 0.281 107 T C 1.084 175.542 174.700 -0.404 0.000 0.994 107 T CA -0.321 61.638 62.100 -0.235 0.000 1.015 107 T CB 1.692 70.427 68.868 -0.221 0.000 1.028 107 T HN 0.753 nan 8.240 nan 0.000 0.523 108 G N -0.214 108.326 108.800 -0.434 0.000 3.141 108 G HA2 0.196 4.156 3.960 0.000 0.000 0.218 108 G HA3 0.196 4.156 3.960 0.000 0.000 0.218 108 G C 1.134 175.389 174.900 -1.074 0.000 1.170 108 G CA 0.080 44.759 45.100 -0.702 0.000 0.769 108 G HN 0.908 nan 8.290 nan 0.000 0.546 109 I N -3.778 116.324 120.570 -0.779 0.000 3.427 109 I HA 0.438 4.608 4.170 0.000 0.000 0.288 109 I C 1.304 177.013 176.117 -0.680 0.000 1.249 109 I CA 0.594 61.515 61.300 -0.631 0.000 1.421 109 I CB 0.488 38.306 38.000 -0.303 0.000 1.086 109 I HN 0.090 nan 8.210 nan 0.000 0.448 110 G N 2.213 110.592 108.800 -0.701 0.000 2.215 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.187 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.187 110 G C -0.653 174.214 174.900 -0.056 0.000 1.039 110 G CA 0.022 44.985 45.100 -0.228 0.000 0.771 110 G HN 0.616 nan 8.290 nan 0.000 0.507 111 D N -0.479 119.849 120.400 -0.120 0.000 2.581 111 D HA 0.623 5.263 4.640 0.000 0.000 0.232 111 D C -0.197 176.077 176.300 -0.043 0.000 1.143 111 D CA -0.642 53.329 54.000 -0.049 0.000 0.881 111 D CB 2.346 43.112 40.800 -0.058 0.000 1.500 111 D HN 0.744 nan 8.370 nan 0.000 0.458 112 V N -1.605 118.302 119.914 -0.011 0.000 2.487 112 V HA 0.742 4.862 4.120 0.000 0.000 0.298 112 V C -0.418 175.666 176.094 -0.017 0.000 1.028 112 V CA -0.660 61.635 62.300 -0.009 0.000 0.860 112 V CB 1.154 32.992 31.823 0.026 0.000 0.991 112 V HN 0.503 nan 8.190 nan 0.000 0.427 113 V N 4.058 123.954 119.914 -0.031 0.000 2.823 113 V HA 0.567 4.687 4.120 0.000 0.000 0.312 113 V C -0.290 175.789 176.094 -0.025 0.000 1.072 113 V CA -0.594 61.689 62.300 -0.028 0.000 0.937 113 V CB 1.926 33.725 31.823 -0.039 0.000 1.013 113 V HN 1.008 nan 8.190 nan 0.000 0.430 114 Q N 2.021 121.810 119.800 -0.018 0.000 2.257 114 Q HA 0.505 4.845 4.340 0.000 0.000 0.262 114 Q C -2.496 173.493 176.000 -0.017 0.000 0.997 114 Q CA -1.740 54.054 55.803 -0.014 0.000 0.873 114 Q CB 2.002 30.737 28.738 -0.005 0.000 1.312 114 Q HN 0.520 nan 8.270 nan 0.000 0.450 115 P HA -0.047 nan 4.420 nan 0.000 0.269 115 P C 0.214 177.506 177.300 -0.013 0.000 1.215 115 P CA -0.140 62.949 63.100 -0.017 0.000 0.780 115 P CB 0.759 32.450 31.700 -0.015 0.000 0.898 116 E N 1.506 121.698 120.200 -0.014 0.000 1.995 116 E HA -0.197 4.153 4.350 0.000 0.000 0.207 116 E C 0.725 177.321 176.600 -0.007 0.000 1.016 116 E CA 1.578 57.972 56.400 -0.010 0.000 0.865 116 E CB -0.079 29.615 29.700 -0.010 0.000 0.797 116 E HN 0.535 nan 8.360 nan 0.000 0.491 117 E N -1.138 119.059 120.200 -0.006 0.000 2.521 117 E HA -0.048 4.302 4.350 0.000 0.000 0.199 117 E C 1.013 177.612 176.600 -0.002 0.000 1.006 117 E CA 0.680 57.078 56.400 -0.003 0.000 1.630 117 E CB -0.238 29.461 29.700 -0.001 0.000 2.725 117 E HN 0.210 nan 8.360 nan 0.000 1.103 118 D N 1.721 122.119 120.400 -0.003 0.000 2.403 118 D HA -0.117 4.523 4.640 0.000 0.000 0.227 118 D C 0.238 176.535 176.300 -0.004 0.000 0.995 118 D CA 0.475 54.474 54.000 -0.003 0.000 0.928 118 D CB -0.131 40.667 40.800 -0.004 0.000 0.887 118 D HN -0.157 nan 8.370 nan 0.000 0.529 119 Q N -0.699 119.098 119.800 -0.005 0.000 2.435 119 Q HA -0.182 4.158 4.340 0.000 0.000 0.312 119 Q C -0.589 175.404 176.000 -0.012 0.000 1.333 119 Q CA 0.707 56.506 55.803 -0.006 0.000 0.883 119 Q CB -1.902 26.835 28.738 -0.001 0.000 1.170 119 Q HN 0.625 nan 8.270 nan 0.000 0.443 120 I N 0.572 121.132 120.570 -0.016 0.000 2.406 120 I HA 0.472 4.642 4.170 0.000 0.000 0.290 120 I C 0.250 176.348 176.117 -0.031 0.000 0.999 120 I CA -0.649 60.638 61.300 -0.023 0.000 1.124 120 I CB 1.465 39.453 38.000 -0.019 0.000 1.289 120 I HN -0.001 nan 8.210 nan 0.000 0.441 121 L N 5.685 126.884 121.223 -0.040 0.000 2.401 121 L HA 0.879 5.219 4.340 0.000 0.000 0.266 121 L C -0.645 176.188 176.870 -0.061 0.000 0.991 121 L CA -0.665 54.145 54.840 -0.050 0.000 0.818 121 L CB 2.287 44.315 42.059 -0.052 0.000 1.321 121 L HN 0.729 nan 8.230 nan 0.000 0.413 122 A N 4.119 126.898 122.820 -0.068 0.000 2.500 122 A HA 0.682 5.002 4.320 0.000 0.000 0.288 122 A C -0.983 176.548 177.584 -0.087 0.000 1.045 122 A CA -0.440 51.550 52.037 -0.079 0.000 0.830 122 A CB 1.100 20.053 19.000 -0.078 0.000 1.337 122 A HN 0.691 nan 8.150 nan 0.000 0.400 123 I N -0.012 120.506 120.570 -0.087 0.000 3.217 123 I HA 1.009 5.179 4.170 0.000 0.000 0.308 123 I C 0.554 176.619 176.117 -0.086 0.000 1.091 123 I CA -0.468 60.780 61.300 -0.087 0.000 1.013 123 I CB 2.023 39.977 38.000 -0.078 0.000 1.250 123 I HN 1.859 nan 8.210 nan 0.000 0.496 124 G N 1.599 110.349 108.800 -0.083 0.000 2.592 124 G HA2 -0.157 3.803 3.960 0.000 0.000 0.684 124 G HA3 -0.157 3.803 3.960 0.000 0.000 0.684 124 G C 0.213 175.060 174.900 -0.088 0.000 1.291 124 G CA -0.035 45.022 45.100 -0.071 0.000 0.891 124 G HN 1.335 nan 8.290 nan 0.000 0.544 125 S N -1.219 114.450 115.700 -0.053 0.000 2.436 125 S HA 0.207 4.677 4.470 0.000 0.000 0.228 125 S C 2.269 176.795 174.600 -0.125 0.000 1.014 125 S CA 1.738 59.911 58.200 -0.045 0.000 0.950 125 S CB 0.087 63.331 63.200 0.073 0.000 0.784 125 S HN 2.090 nan 8.310 nan 0.000 0.504 126 G N 0.732 109.488 108.800 -0.073 0.000 2.838 126 G HA2 0.399 4.359 3.960 0.000 0.000 0.210 126 G HA3 0.399 4.359 3.960 0.000 0.000 0.210 126 G C 1.198 175.966 174.900 -0.220 0.000 1.153 126 G CA 0.235 45.284 45.100 -0.085 0.000 0.778 126 G HN 0.598 nan 8.290 nan 0.000 0.539 127 G N 2.179 110.865 108.800 -0.190 0.000 2.839 127 G HA2 -0.419 3.541 3.960 0.000 0.000 0.221 127 G HA3 -0.419 3.541 3.960 0.000 0.000 0.221 127 G C 1.669 176.457 174.900 -0.186 0.000 1.271 127 G CA 1.315 46.318 45.100 -0.162 0.000 0.789 127 G HN 0.383 nan 8.290 nan 0.000 0.659 128 N N 0.236 118.782 118.700 -0.257 0.000 2.144 128 N HA -0.200 4.540 4.740 0.000 0.000 0.195 128 N C 1.923 177.369 175.510 -0.106 0.000 1.006 128 N CA 1.885 54.813 53.050 -0.204 0.000 0.880 128 N CB -0.636 37.701 38.487 -0.250 0.000 1.018 128 N HN 0.710 nan 8.380 nan 0.000 0.443 129 Y N 0.896 121.187 120.300 -0.016 0.000 2.070 129 Y HA -0.181 4.369 4.550 0.000 0.000 0.279 129 Y C 2.669 178.556 175.900 -0.021 0.000 1.134 129 Y CA 0.820 58.912 58.100 -0.014 0.000 1.113 129 Y CB -0.465 37.990 38.460 -0.009 0.000 0.981 129 Y HN 0.063 nan 8.280 nan 0.000 0.487 130 A N 0.262 123.149 122.820 0.111 0.000 1.948 130 A HA -0.239 4.081 4.320 0.000 0.000 0.220 130 A C 2.125 179.714 177.584 0.008 0.000 1.177 130 A CA 1.816 53.872 52.037 0.030 0.000 0.636 130 A CB -1.102 17.878 19.000 -0.033 0.000 0.815 130 A HN 0.489 nan 8.150 nan 0.000 0.449 131 L N 0.198 121.415 121.223 -0.009 0.000 1.932 131 L HA -0.178 4.162 4.340 0.000 0.000 0.217 131 L C 2.497 179.371 176.870 0.006 0.000 1.077 131 L CA 2.857 57.687 54.840 -0.017 0.000 0.765 131 L CB -1.120 40.917 42.059 -0.035 0.000 0.888 131 L HN 0.318 nan 8.230 nan 0.000 0.433 132 S N 0.181 115.897 115.700 0.026 0.000 2.393 132 S HA -0.367 4.103 4.470 0.000 0.000 0.235 132 S C 2.025 176.644 174.600 0.031 0.000 1.061 132 S CA 1.871 60.093 58.200 0.036 0.000 1.129 132 S CB -1.211 62.030 63.200 0.067 0.000 1.011 132 S HN 0.772 nan 8.310 nan 0.000 0.436 133 A N 1.855 124.699 122.820 0.040 0.000 1.852 133 A HA -0.086 4.234 4.320 0.000 0.000 0.217 133 A C 2.456 180.050 177.584 0.018 0.000 1.215 133 A CA 2.473 54.528 52.037 0.030 0.000 0.641 133 A CB -1.555 17.466 19.000 0.034 0.000 0.838 133 A HN 0.640 nan 8.150 nan 0.000 0.450 134 A N -1.027 121.799 122.820 0.010 0.000 1.865 134 A HA -0.216 4.104 4.320 0.000 0.000 0.217 134 A C 2.224 179.810 177.584 0.004 0.000 1.191 134 A CA 1.741 53.780 52.037 0.003 0.000 0.623 134 A CB -0.625 18.370 19.000 -0.009 0.000 0.826 134 A HN 0.496 nan 8.150 nan 0.000 0.444 135 R N -0.512 119.989 120.500 0.002 0.000 2.154 135 R HA -0.204 4.136 4.340 0.000 0.000 0.248 135 R C 2.228 178.532 176.300 0.006 0.000 1.155 135 R CA 1.323 57.424 56.100 0.002 0.000 0.979 135 R CB -0.652 29.649 30.300 0.001 0.000 0.869 135 R HN 0.603 nan 8.270 nan 0.000 0.452 136 A N 1.022 123.848 122.820 0.010 0.000 1.909 136 A HA -0.076 4.244 4.320 0.000 0.000 0.215 136 A C 1.895 179.485 177.584 0.010 0.000 1.392 136 A CA 0.354 52.398 52.037 0.011 0.000 0.599 136 A CB -0.930 18.078 19.000 0.014 0.000 1.029 136 A HN 0.086 nan 8.150 nan 0.000 0.480 137 L N -0.394 120.836 121.223 0.013 0.000 2.241 137 L HA -0.360 3.980 4.340 0.000 0.000 0.244 137 L C 2.550 179.427 176.870 0.012 0.000 1.128 137 L CA 2.550 57.398 54.840 0.014 0.000 0.849 137 L CB -1.376 40.693 42.059 0.016 0.000 0.965 137 L HN 0.290 nan 8.230 nan 0.000 0.444 138 V N -0.898 119.022 119.914 0.010 0.000 2.277 138 V HA -0.401 3.719 4.120 0.000 0.000 0.255 138 V C 2.355 178.454 176.094 0.008 0.000 1.074 138 V CA 2.410 64.715 62.300 0.009 0.000 1.058 138 V CB -0.711 31.115 31.823 0.006 0.000 0.656 138 V HN 0.574 nan 8.190 nan 0.000 0.449 139 E N -0.196 120.008 120.200 0.007 0.000 2.418 139 E HA -0.070 4.280 4.350 0.000 0.000 0.197 139 E C 0.289 176.893 176.600 0.007 0.000 1.026 139 E CA 0.585 56.989 56.400 0.007 0.000 0.862 139 E CB -0.011 29.693 29.700 0.006 0.000 0.799 139 E HN 0.605 nan 8.360 nan 0.000 0.518 140 N N 0.386 119.091 118.700 0.009 0.000 2.651 140 N HA 0.078 4.818 4.740 0.000 0.000 0.277 140 N C -1.308 174.208 175.510 0.010 0.000 1.787 140 N CA 0.090 53.145 53.050 0.009 0.000 0.818 140 N CB 1.709 40.201 38.487 0.008 0.000 1.316 140 N HN -0.091 nan 8.380 nan 0.000 0.503 141 T N -0.432 114.129 114.554 0.011 0.000 3.619 141 T HA -0.015 4.335 4.350 0.000 0.000 0.445 141 T C -1.003 173.705 174.700 0.014 0.000 1.406 141 T CA -0.389 61.719 62.100 0.013 0.000 1.078 141 T CB 0.387 69.264 68.868 0.015 0.000 1.447 141 T HN -0.042 nan 8.240 nan 0.000 0.441 142 E N 3.709 123.917 120.200 0.013 0.000 2.335 142 E HA 0.181 4.531 4.350 0.000 0.000 0.191 142 E C 0.781 177.392 176.600 0.018 0.000 1.150 142 E CA -0.041 56.367 56.400 0.014 0.000 1.001 142 E CB -0.276 29.431 29.700 0.012 0.000 1.127 142 E HN 0.597 nan 8.360 nan 0.000 0.462 143 L N 1.022 122.258 121.223 0.021 0.000 2.485 143 L HA -0.028 4.312 4.340 0.000 0.000 0.275 143 L C 1.278 178.167 176.870 0.032 0.000 1.207 143 L CA 0.083 54.939 54.840 0.028 0.000 0.855 143 L CB 0.401 42.478 42.059 0.030 0.000 1.114 143 L HN 0.055 nan 8.230 nan 0.000 0.485 144 S N 1.948 117.673 115.700 0.041 0.000 2.611 144 S HA 0.117 4.587 4.470 0.000 0.000 0.252 144 S C 1.097 175.732 174.600 0.059 0.000 1.369 144 S CA 0.310 58.541 58.200 0.051 0.000 0.975 144 S CB 1.012 64.249 63.200 0.063 0.000 0.937 144 S HN 0.692 nan 8.310 nan 0.000 0.584 145 A N 0.847 123.708 122.820 0.067 0.000 1.935 145 A HA 0.028 4.348 4.320 0.000 0.000 0.214 145 A C 2.053 179.684 177.584 0.078 0.000 1.178 145 A CA 1.022 53.093 52.037 0.056 0.000 0.640 145 A CB -1.021 18.008 19.000 0.048 0.000 0.825 145 A HN 0.984 nan 8.150 nan 0.000 0.447 146 H N -0.007 119.071 119.070 0.014 0.000 2.563 146 H HA 0.089 4.645 4.556 0.000 0.000 0.272 146 H C 1.309 176.653 175.328 0.027 0.000 1.005 146 H CA 1.299 57.358 56.048 0.019 0.000 1.171 146 H CB 0.216 29.989 29.762 0.019 0.000 1.351 146 H HN 0.668 nan 8.280 nan 0.000 0.602 147 E N -0.432 119.867 120.200 0.165 0.000 2.175 147 E HA 0.033 4.383 4.350 0.000 0.000 0.195 147 E C 2.402 179.043 176.600 0.068 0.000 0.934 147 E CA 0.096 56.571 56.400 0.126 0.000 0.870 147 E CB 0.494 30.252 29.700 0.096 0.000 0.838 147 E HN 0.314 nan 8.360 nan 0.000 0.474 148 I N 1.390 121.987 120.570 0.045 0.000 2.118 148 I HA -0.297 3.873 4.170 0.000 0.000 0.241 148 I C 2.433 178.554 176.117 0.007 0.000 1.070 148 I CA 1.036 62.351 61.300 0.025 0.000 1.327 148 I CB -0.388 37.621 38.000 0.015 0.000 1.034 148 I HN -0.000 nan 8.210 nan 0.000 0.405 149 V N 0.658 120.561 119.914 -0.019 0.000 2.252 149 V HA -0.326 3.794 4.120 0.000 0.000 0.249 149 V C 2.640 178.703 176.094 -0.051 0.000 1.056 149 V CA 2.116 64.378 62.300 -0.063 0.000 1.022 149 V CB -0.692 31.064 31.823 -0.112 0.000 0.641 149 V HN 0.473 nan 8.190 nan 0.000 0.445 150 E N 0.306 120.503 120.200 -0.004 0.000 2.070 150 E HA -0.256 4.094 4.350 0.000 0.000 0.197 150 E C 2.284 178.985 176.600 0.168 0.000 1.004 150 E CA 1.773 58.238 56.400 0.107 0.000 0.805 150 E CB -0.094 29.679 29.700 0.122 0.000 0.744 150 E HN 0.622 nan 8.360 nan 0.000 0.451 151 K N -0.235 120.227 120.400 0.102 0.000 2.116 151 K HA 0.015 4.335 4.320 0.000 0.000 0.203 151 K C 2.418 179.066 176.600 0.080 0.000 1.052 151 K CA 1.024 57.372 56.287 0.101 0.000 0.952 151 K CB -0.025 32.515 32.500 0.066 0.000 0.729 151 K HN -0.057 nan 8.250 nan 0.000 0.446 152 S N 1.738 117.457 115.700 0.032 0.000 2.356 152 S HA -0.093 4.377 4.470 0.000 0.000 0.223 152 S C 1.950 176.537 174.600 -0.022 0.000 1.032 152 S CA 1.030 59.234 58.200 0.007 0.000 1.005 152 S CB -0.292 62.898 63.200 -0.018 0.000 0.867 152 S HN 0.175 nan 8.310 nan 0.000 0.449 153 L N 1.009 122.157 121.223 -0.125 0.000 1.971 153 L HA -0.198 4.142 4.340 0.000 0.000 0.215 153 L C 2.802 179.628 176.870 -0.074 0.000 1.072 153 L CA 1.703 56.336 54.840 -0.345 0.000 0.758 153 L CB -0.644 40.760 42.059 -1.090 0.000 0.889 153 L HN 0.286 nan 8.230 nan 0.000 0.433 154 R N 0.435 121.098 120.500 0.271 0.000 2.112 154 R HA -0.223 4.117 4.340 0.000 0.000 0.242 154 R C 2.337 178.751 176.300 0.190 0.000 1.137 154 R CA 1.828 58.191 56.100 0.437 0.000 0.944 154 R CB -0.338 30.163 30.300 0.333 0.000 0.857 154 R HN 0.308 nan 8.270 nan 0.000 0.435 155 I N 0.358 120.996 120.570 0.113 0.000 2.248 155 I HA -0.339 3.831 4.170 0.000 0.000 0.248 155 I C 2.464 178.613 176.117 0.053 0.000 1.107 155 I CA 1.430 62.767 61.300 0.063 0.000 1.373 155 I CB -0.463 37.565 38.000 0.047 0.000 1.055 155 I HN 0.386 nan 8.210 nan 0.000 0.418 156 A N 0.871 123.742 122.820 0.085 0.000 1.835 156 A HA -0.136 4.184 4.320 0.000 0.000 0.215 156 A C 2.472 180.118 177.584 0.103 0.000 1.199 156 A CA 1.803 53.919 52.037 0.131 0.000 0.615 156 A CB -1.583 17.499 19.000 0.136 0.000 0.838 156 A HN 0.429 nan 8.150 nan 0.000 0.444 157 G N -0.108 108.767 108.800 0.125 0.000 2.550 157 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 157 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 157 G C 0.825 175.767 174.900 0.070 0.000 1.113 157 G CA 1.484 46.666 45.100 0.136 0.000 0.748 157 G HN 0.502 nan 8.290 nan 0.000 0.585 158 D N -0.497 119.931 120.400 0.047 0.000 2.363 158 D HA 0.152 4.792 4.640 0.000 0.000 0.226 158 D C 1.990 178.256 176.300 -0.057 0.000 1.020 158 D CA 0.218 54.217 54.000 -0.002 0.000 0.892 158 D CB 0.368 41.169 40.800 0.002 0.000 0.900 158 D HN 0.450 nan 8.370 nan 0.000 0.531 159 I N -1.094 119.426 120.570 -0.084 0.000 3.739 159 I HA 0.048 4.218 4.170 0.000 0.000 0.272 159 I C 0.557 176.591 176.117 -0.138 0.000 1.167 159 I CA -0.033 61.145 61.300 -0.204 0.000 1.386 159 I CB 0.769 38.483 38.000 -0.477 0.000 1.490 159 I HN -0.070 nan 8.210 nan 0.000 0.452 160 C N 3.373 122.680 119.300 0.012 0.000 2.482 160 C HA 0.214 4.674 4.460 0.000 0.000 0.378 160 C C 2.139 177.127 174.990 -0.003 0.000 1.284 160 C CA -0.599 58.494 59.018 0.125 0.000 1.826 160 C CB 0.023 27.945 27.740 0.302 0.000 2.473 160 C HN 0.379 nan 8.230 nan 0.000 0.562 161 V N 3.820 123.639 119.914 -0.159 0.000 3.241 161 V HA 0.049 4.169 4.120 0.000 0.000 0.269 161 V C 1.003 176.835 176.094 -0.437 0.000 1.151 161 V CA 1.459 63.556 62.300 -0.338 0.000 1.158 161 V CB -1.049 30.466 31.823 -0.513 0.000 0.764 161 V HN 0.813 nan 8.190 nan 0.000 0.508 162 F N 0.666 120.648 119.950 0.054 0.000 2.653 162 F HA 0.421 4.948 4.527 0.000 0.000 0.304 162 F C 0.854 176.684 175.800 0.050 0.000 1.092 162 F CA -0.233 57.793 58.000 0.044 0.000 1.279 162 F CB 0.150 39.169 39.000 0.033 0.000 1.044 162 F HN 0.048 nan 8.300 nan 0.000 0.564 163 T N 1.466 116.119 114.554 0.166 0.000 2.833 163 T HA 0.249 4.599 4.350 0.000 0.000 0.297 163 T C 0.065 174.849 174.700 0.139 0.000 1.015 163 T CA -0.852 61.335 62.100 0.145 0.000 0.963 163 T CB 0.873 69.820 68.868 0.133 0.000 0.955 163 T HN 0.276 nan 8.240 nan 0.000 0.449 164 N N 0.990 119.787 118.700 0.161 0.000 2.531 164 N HA 0.268 5.008 4.740 0.000 0.000 0.301 164 N C 1.103 176.789 175.510 0.293 0.000 1.310 164 N CA -0.613 52.536 53.050 0.165 0.000 0.949 164 N CB 0.596 39.153 38.487 0.117 0.000 1.111 164 N HN 0.395 nan 8.380 nan 0.000 0.565 165 T N -4.286 110.359 114.554 0.153 0.000 3.040 165 T HA 0.086 4.436 4.350 0.000 0.000 0.250 165 T C 0.531 175.044 174.700 -0.312 0.000 1.058 165 T CA -0.235 61.824 62.100 -0.070 0.000 0.988 165 T CB -0.425 68.338 68.868 -0.175 0.000 0.993 165 T HN 0.414 nan 8.240 nan 0.000 0.519 166 N N 1.991 120.698 118.700 0.012 0.000 2.739 166 N HA 0.215 4.955 4.740 0.000 0.000 0.266 166 N C -0.685 174.969 175.510 0.241 0.000 1.168 166 N CA -0.389 52.675 53.050 0.023 0.000 1.055 166 N CB -0.477 38.040 38.487 0.050 0.000 1.393 166 N HN 0.458 nan 8.380 nan 0.000 0.514 167 F N 0.267 120.224 119.950 0.012 0.000 2.390 167 F HA 0.236 4.763 4.527 0.000 0.000 0.307 167 F C 1.131 176.930 175.800 -0.002 0.000 1.227 167 F CA -0.530 57.472 58.000 0.002 0.000 1.179 167 F CB 0.919 39.914 39.000 -0.008 0.000 1.280 167 F HN 0.028 nan 8.300 nan 0.000 0.548 168 T N 1.927 116.605 114.554 0.207 0.000 3.355 168 T HA 0.345 4.695 4.350 0.000 0.000 0.324 168 T C -0.709 174.007 174.700 0.027 0.000 0.932 168 T CA -0.454 61.700 62.100 0.089 0.000 1.032 168 T CB 0.623 69.520 68.868 0.048 0.000 1.027 168 T HN 0.288 nan 8.240 nan 0.000 0.456 169 I N 3.243 123.822 120.570 0.015 0.000 2.371 169 I HA 0.314 4.484 4.170 0.000 0.000 0.282 169 I C 0.130 176.221 176.117 -0.043 0.000 1.031 169 I CA -0.710 60.542 61.300 -0.079 0.000 1.180 169 I CB 0.940 38.799 38.000 -0.236 0.000 1.336 169 I HN 0.343 nan 8.210 nan 0.000 0.467 170 E N 6.845 127.022 120.200 -0.038 0.000 2.130 170 E HA 0.202 4.552 4.350 0.000 0.000 0.284 170 E C -0.219 176.389 176.600 0.013 0.000 1.018 170 E CA -0.218 56.184 56.400 0.004 0.000 0.817 170 E CB 1.573 31.267 29.700 -0.010 0.000 1.078 170 E HN 0.660 nan 8.360 nan 0.000 0.396 171 E N 2.760 123.006 120.200 0.077 0.000 2.284 171 E HA 0.570 4.920 4.350 0.000 0.000 0.255 171 E C -0.712 175.930 176.600 0.071 0.000 1.052 171 E CA -0.870 55.589 56.400 0.098 0.000 0.904 171 E CB 1.313 31.151 29.700 0.231 0.000 1.217 171 E HN 0.252 nan 8.360 nan 0.000 0.438 172 L N 1.937 123.198 121.223 0.063 0.000 2.442 172 L HA 0.304 4.644 4.340 0.000 0.000 0.261 172 L C -2.146 174.750 176.870 0.043 0.000 1.000 172 L CA -2.048 52.821 54.840 0.049 0.000 0.882 172 L CB 1.595 43.681 42.059 0.045 0.000 1.207 172 L HN 0.546 nan 8.230 nan 0.000 0.443 173 P HA -0.180 nan 4.420 nan 0.000 0.219 173 P C 0.158 177.473 177.300 0.025 0.000 1.161 173 P CA 1.835 64.951 63.100 0.026 0.000 0.909 173 P CB 0.103 31.814 31.700 0.018 0.000 0.793 174 N N 0.000 118.715 118.700 0.026 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667