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 1azn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AECSVDIQGN DQMQFNTNAI TVDKSCKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTAPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 2 E N -0.351 119.797 120.200 -0.086 0.000 2.130 2 E HA 0.496 4.846 4.350 0.000 0.000 0.284 2 E C -0.126 176.393 176.600 -0.136 0.000 1.018 2 E CA 0.451 56.806 56.400 -0.074 0.000 0.817 2 E CB 0.232 29.898 29.700 -0.057 0.000 1.078 2 E HN 1.172 nan 8.360 nan 0.000 0.396 3 C N 1.747 120.977 119.300 -0.116 0.000 6.068 3 C HA -0.153 4.307 4.460 0.000 0.000 0.224 3 C C 0.062 174.814 174.990 -0.398 0.000 1.356 3 C CA 0.084 58.965 59.018 -0.229 0.000 1.183 3 C CB -2.235 25.433 27.740 -0.120 0.000 2.389 3 C HN 0.771 nan 8.230 nan 0.000 0.647 4 S N -1.169 114.304 115.700 -0.378 0.000 2.583 4 S HA 0.609 5.079 4.470 0.000 0.000 0.294 4 S C -1.438 172.992 174.600 -0.283 0.000 1.121 4 S CA -0.020 57.823 58.200 -0.595 0.000 0.910 4 S CB 1.466 64.426 63.200 -0.399 0.000 1.102 4 S HN 1.541 nan 8.310 nan 0.000 0.451 5 V N 1.826 121.547 119.914 -0.321 0.000 2.604 5 V HA 0.614 4.734 4.120 0.000 0.000 0.305 5 V C -1.650 174.317 176.094 -0.212 0.000 1.043 5 V CA -0.528 61.685 62.300 -0.146 0.000 0.888 5 V CB 1.913 33.724 31.823 -0.020 0.000 0.995 5 V HN 1.039 nan 8.190 nan 0.000 0.429 6 D N 6.091 126.405 120.400 -0.143 0.000 2.392 6 D HA 0.448 5.088 4.640 0.000 0.000 0.228 6 D C -0.097 176.145 176.300 -0.097 0.000 1.074 6 D CA -0.014 53.907 54.000 -0.131 0.000 0.838 6 D CB 1.817 42.560 40.800 -0.095 0.000 1.067 6 D HN 0.503 nan 8.370 nan 0.000 0.511 7 I N 1.275 121.774 120.570 -0.119 0.000 2.677 7 I HA 0.223 4.393 4.170 0.000 0.000 0.305 7 I C -0.530 175.613 176.117 0.043 0.000 0.988 7 I CA -0.539 60.728 61.300 -0.056 0.000 1.260 7 I CB 0.933 38.838 38.000 -0.159 0.000 1.410 7 I HN 0.217 nan 8.210 nan 0.000 0.523 8 Q N 4.372 124.237 119.800 0.108 0.000 2.327 8 Q HA 0.385 4.726 4.340 0.000 0.000 0.270 8 Q C -0.548 175.543 176.000 0.151 0.000 1.022 8 Q CA -0.624 55.252 55.803 0.122 0.000 0.773 8 Q CB 1.913 30.703 28.738 0.086 0.000 1.251 8 Q HN 0.813 nan 8.270 nan 0.000 0.457 9 G N 2.859 111.696 108.800 0.062 0.000 2.607 9 G HA2 0.226 4.186 3.960 0.000 0.000 0.332 9 G HA3 0.226 4.186 3.960 0.000 0.000 0.332 9 G C -0.083 174.626 174.900 -0.318 0.000 1.046 9 G CA -0.463 44.474 45.100 -0.272 0.000 1.099 9 G HN 0.617 nan 8.290 nan 0.000 0.451 10 N N 0.967 119.568 118.700 -0.166 0.000 2.431 10 N HA 0.175 4.915 4.740 0.000 0.000 0.289 10 N C 0.578 176.158 175.510 0.117 0.000 1.277 10 N CA -0.790 52.266 53.050 0.010 0.000 0.972 10 N CB 0.930 39.449 38.487 0.052 0.000 1.143 10 N HN 0.057 nan 8.380 nan 0.000 0.578 11 D N -1.599 118.917 120.400 0.194 0.000 2.224 11 D HA -0.056 4.584 4.640 0.000 0.000 0.205 11 D C -0.139 176.237 176.300 0.127 0.000 0.965 11 D CA 1.154 55.281 54.000 0.211 0.000 0.852 11 D CB 0.001 40.910 40.800 0.183 0.000 0.947 11 D HN 0.472 nan 8.370 nan 0.000 0.494 12 Q N 0.063 119.902 119.800 0.065 0.000 2.916 12 Q HA 0.299 4.640 4.340 0.000 0.000 0.314 12 Q C -0.008 175.967 176.000 -0.041 0.000 1.194 12 Q CA -0.197 55.615 55.803 0.016 0.000 1.079 12 Q CB 0.138 28.887 28.738 0.017 0.000 1.322 12 Q HN 0.139 nan 8.270 nan 0.000 0.500 13 M N 0.839 120.382 119.600 -0.095 0.000 2.027 13 M HA -0.332 4.149 4.480 0.000 0.000 0.181 13 M C -0.749 175.433 176.300 -0.198 0.000 0.532 13 M CA 1.213 56.368 55.300 -0.240 0.000 0.393 13 M CB -1.374 30.967 32.600 -0.431 0.000 0.977 13 M HN 0.410 nan 8.290 nan 0.000 0.928 14 Q N 0.459 120.162 119.800 -0.161 0.000 2.394 14 Q HA 0.464 4.805 4.340 0.000 0.000 0.261 14 Q C -0.838 175.136 176.000 -0.043 0.000 1.023 14 Q CA -0.535 55.224 55.803 -0.073 0.000 0.720 14 Q CB 1.180 29.914 28.738 -0.007 0.000 1.241 14 Q HN 0.219 nan 8.270 nan 0.000 0.483 15 F N 2.305 122.209 119.950 -0.078 0.000 2.518 15 F HA -0.040 4.487 4.527 0.000 0.000 0.359 15 F C 1.728 177.553 175.800 0.041 0.000 1.118 15 F CA -0.147 57.845 58.000 -0.014 0.000 1.287 15 F CB 0.448 39.523 39.000 0.125 0.000 1.132 15 F HN 0.573 nan 8.300 nan 0.000 0.587 16 N N -0.335 118.514 118.700 0.247 0.000 2.192 16 N HA -0.167 4.573 4.740 0.000 0.000 0.188 16 N C 0.529 176.131 175.510 0.154 0.000 1.013 16 N CA 1.504 54.644 53.050 0.149 0.000 0.863 16 N CB -0.495 38.055 38.487 0.104 0.000 0.990 16 N HN 0.539 nan 8.380 nan 0.000 0.430 17 T N -1.556 113.123 114.554 0.208 0.000 2.864 17 T HA 0.447 4.797 4.350 0.000 0.000 0.289 17 T C -0.389 174.492 174.700 0.303 0.000 1.082 17 T CA -0.519 61.707 62.100 0.212 0.000 1.009 17 T CB 1.207 70.177 68.868 0.170 0.000 1.234 17 T HN 0.441 nan 8.240 nan 0.000 0.526 18 N N 0.066 118.909 118.700 0.238 0.000 2.159 18 N HA 0.527 5.267 4.740 0.000 0.000 0.217 18 N C -0.591 175.009 175.510 0.149 0.000 1.223 18 N CA -0.169 52.955 53.050 0.124 0.000 0.896 18 N CB 1.098 39.616 38.487 0.053 0.000 1.064 18 N HN 0.630 nan 8.380 nan 0.000 0.518 19 A N 0.414 123.432 122.820 0.331 0.000 2.512 19 A HA 0.604 4.924 4.320 0.000 0.000 0.294 19 A C -1.736 176.012 177.584 0.273 0.000 1.054 19 A CA -0.611 51.613 52.037 0.311 0.000 0.756 19 A CB 0.735 19.830 19.000 0.160 0.000 1.293 19 A HN 0.195 nan 8.150 nan 0.000 0.395 20 I N 1.977 122.713 120.570 0.277 0.000 2.498 20 I HA 0.513 4.683 4.170 0.000 0.000 0.290 20 I C -0.250 175.925 176.117 0.097 0.000 1.032 20 I CA -0.482 60.903 61.300 0.142 0.000 1.073 20 I CB 2.759 40.789 38.000 0.050 0.000 1.251 20 I HN 0.649 nan 8.210 nan 0.000 0.426 21 T N 4.705 119.302 114.554 0.070 0.000 2.855 21 T HA 0.551 4.901 4.350 0.000 0.000 0.281 21 T C -0.342 174.309 174.700 -0.082 0.000 1.007 21 T CA -0.643 61.468 62.100 0.017 0.000 1.009 21 T CB 2.254 71.153 68.868 0.053 0.000 0.983 21 T HN 0.221 nan 8.240 nan 0.000 0.455 22 V N 2.371 122.184 119.914 -0.168 0.000 2.320 22 V HA 0.229 4.349 4.120 0.000 0.000 0.268 22 V C -0.088 175.975 176.094 -0.053 0.000 1.021 22 V CA -1.027 61.092 62.300 -0.302 0.000 0.813 22 V CB 0.748 32.202 31.823 -0.615 0.000 1.054 22 V HN 0.963 nan 8.190 nan 0.000 0.444 23 D N 3.239 123.669 120.400 0.050 0.000 2.525 23 D HA 0.008 4.648 4.640 0.000 0.000 0.235 23 D C 1.364 177.689 176.300 0.042 0.000 1.137 23 D CA 0.489 54.518 54.000 0.048 0.000 0.868 23 D CB 0.995 41.828 40.800 0.055 0.000 1.180 23 D HN 0.454 nan 8.370 nan 0.000 0.465 24 K N 1.303 121.722 120.400 0.032 0.000 2.173 24 K HA -0.127 4.194 4.320 0.000 0.000 0.207 24 K C 1.201 177.820 176.600 0.031 0.000 1.046 24 K CA 1.009 57.314 56.287 0.031 0.000 0.929 24 K CB -0.078 32.439 32.500 0.028 0.000 0.720 24 K HN 0.274 nan 8.250 nan 0.000 0.453 25 S N 0.724 116.442 115.700 0.031 0.000 3.054 25 S HA -0.000 4.470 4.470 0.000 0.000 0.243 25 S C -0.265 174.351 174.600 0.027 0.000 1.013 25 S CA 0.021 58.236 58.200 0.026 0.000 1.119 25 S CB -0.742 62.470 63.200 0.021 0.000 0.838 25 S HN 0.238 nan 8.310 nan 0.000 0.505 26 C N -0.162 119.159 119.300 0.034 0.000 2.880 26 C HA 0.447 4.908 4.460 0.000 0.000 0.320 26 C C 0.852 175.860 174.990 0.030 0.000 1.176 26 C CA -1.088 57.950 59.018 0.033 0.000 1.390 26 C CB 2.137 29.916 27.740 0.065 0.000 1.846 26 C HN 0.227 nan 8.230 nan 0.000 0.478 27 K N -0.091 120.318 120.400 0.016 0.000 2.308 27 K HA 0.168 4.488 4.320 0.000 0.000 0.197 27 K C 0.227 176.837 176.600 0.016 0.000 1.049 27 K CA 0.998 57.296 56.287 0.018 0.000 0.991 27 K CB 0.139 32.644 32.500 0.008 0.000 0.836 27 K HN 0.761 nan 8.250 nan 0.000 0.500 28 Q N -1.076 118.717 119.800 -0.013 0.000 2.379 28 Q HA 0.436 4.776 4.340 0.000 0.000 0.278 28 Q C -1.386 174.539 176.000 -0.126 0.000 1.068 28 Q CA -0.792 54.968 55.803 -0.071 0.000 0.816 28 Q CB 2.236 30.919 28.738 -0.091 0.000 1.387 28 Q HN -0.044 nan 8.270 nan 0.000 0.413 29 F N 0.160 119.762 119.950 -0.580 0.000 2.618 29 F HA 0.758 5.285 4.527 0.000 0.000 0.332 29 F C -0.908 174.394 175.800 -0.829 0.000 1.061 29 F CA -0.330 57.228 58.000 -0.735 0.000 0.974 29 F CB 2.513 41.029 39.000 -0.808 0.000 1.310 29 F HN 0.450 nan 8.300 nan 0.000 0.491 30 T N 2.590 116.537 114.554 -1.011 0.000 3.032 30 T HA 0.520 4.871 4.350 0.000 0.000 0.312 30 T C -1.659 172.598 174.700 -0.738 0.000 1.078 30 T CA -0.544 61.136 62.100 -0.700 0.000 1.028 30 T CB 1.602 70.175 68.868 -0.492 0.000 1.091 30 T HN 0.372 nan 8.240 nan 0.000 0.457 31 V N 4.135 123.727 119.914 -0.536 0.000 2.495 31 V HA 0.505 4.625 4.120 0.000 0.000 0.298 31 V C -0.531 175.304 176.094 -0.432 0.000 1.031 31 V CA -1.071 60.886 62.300 -0.572 0.000 0.871 31 V CB 1.835 33.069 31.823 -0.982 0.000 0.988 31 V HN 0.777 nan 8.190 nan 0.000 0.432 32 N N 4.230 122.719 118.700 -0.352 0.000 2.485 32 N HA 0.340 5.080 4.740 0.000 0.000 0.243 32 N C -0.800 174.611 175.510 -0.164 0.000 0.987 32 N CA -0.425 52.492 53.050 -0.221 0.000 0.940 32 N CB 2.027 40.410 38.487 -0.173 0.000 1.122 32 N HN 0.533 nan 8.380 nan 0.000 0.509 33 L N 2.904 124.066 121.223 -0.100 0.000 2.315 33 L HA 0.253 4.594 4.340 0.000 0.000 0.278 33 L C 0.467 177.382 176.870 0.075 0.000 1.088 33 L CA -0.293 54.557 54.840 0.016 0.000 0.899 33 L CB -0.437 41.677 42.059 0.090 0.000 1.277 33 L HN 0.437 nan 8.230 nan 0.000 0.431 34 S N 2.740 118.487 115.700 0.079 0.000 2.661 34 S HA 0.430 4.900 4.470 0.000 0.000 0.265 34 S C -0.052 174.672 174.600 0.208 0.000 1.225 34 S CA -0.460 57.808 58.200 0.115 0.000 0.986 34 S CB 0.966 64.213 63.200 0.077 0.000 1.008 34 S HN 0.687 nan 8.310 nan 0.000 0.565 35 H N 1.014 120.151 119.070 0.111 0.000 2.661 35 H HA 0.420 4.976 4.556 0.000 0.000 0.243 35 H C -3.174 172.219 175.328 0.107 0.000 1.410 35 H CA -2.062 54.072 56.048 0.144 0.000 1.509 35 H CB 0.336 30.197 29.762 0.165 0.000 1.761 35 H HN 0.394 nan 8.280 nan 0.000 0.576 36 P HA 0.417 nan 4.420 nan 0.000 0.268 36 P C 0.030 177.547 177.300 0.361 0.000 1.204 36 P CA 0.602 63.847 63.100 0.240 0.000 0.768 36 P CB 0.981 32.770 31.700 0.149 0.000 0.842 37 G N 2.557 111.480 108.800 0.204 0.000 2.801 37 G HA2 -0.118 3.842 3.960 0.000 0.000 0.648 37 G HA3 -0.118 3.842 3.960 0.000 0.000 0.648 37 G C 0.012 174.921 174.900 0.016 0.000 1.415 37 G CA -0.861 44.334 45.100 0.158 0.000 0.887 37 G HN 0.407 nan 8.290 nan 0.000 0.627 38 N N -0.429 118.283 118.700 0.020 0.000 2.521 38 N HA 0.126 4.866 4.740 0.000 0.000 0.188 38 N C 0.662 176.151 175.510 -0.035 0.000 1.146 38 N CA 0.362 53.404 53.050 -0.014 0.000 0.893 38 N CB 0.180 38.670 38.487 0.005 0.000 0.975 38 N HN 0.484 nan 8.380 nan 0.000 0.451 39 L N 1.375 122.576 121.223 -0.037 0.000 2.257 39 L HA 0.387 4.727 4.340 0.000 0.000 0.290 39 L C -2.054 174.765 176.870 -0.084 0.000 1.044 39 L CA -2.116 52.706 54.840 -0.029 0.000 0.810 39 L CB 1.029 43.111 42.059 0.038 0.000 1.193 39 L HN -0.215 nan 8.230 nan 0.000 0.425 40 P HA -0.116 nan 4.420 nan 0.000 0.271 40 P C 0.602 177.870 177.300 -0.053 0.000 1.212 40 P CA 0.120 63.181 63.100 -0.064 0.000 0.788 40 P CB 0.659 32.340 31.700 -0.033 0.000 0.865 41 K N 2.186 122.556 120.400 -0.049 0.000 1.980 41 K HA -0.273 4.048 4.320 0.000 0.000 0.223 41 K C 1.811 178.399 176.600 -0.020 0.000 1.052 41 K CA 2.404 58.672 56.287 -0.031 0.000 0.974 41 K CB -0.939 31.541 32.500 -0.034 0.000 0.734 41 K HN 0.623 nan 8.250 nan 0.000 0.447 42 N N 0.684 119.375 118.700 -0.015 0.000 2.182 42 N HA -0.185 4.556 4.740 0.000 0.000 0.192 42 N C 1.744 177.267 175.510 0.021 0.000 1.007 42 N CA 1.836 54.891 53.050 0.009 0.000 0.873 42 N CB -0.634 37.854 38.487 0.001 0.000 0.998 42 N HN 0.041 nan 8.380 nan 0.000 0.436 43 V N 0.993 120.912 119.914 0.009 0.000 2.298 43 V HA -0.065 4.056 4.120 0.000 0.000 0.226 43 V C 1.682 177.788 176.094 0.020 0.000 1.053 43 V CA 1.611 63.922 62.300 0.019 0.000 1.029 43 V CB -0.389 31.446 31.823 0.020 0.000 0.659 43 V HN 0.347 nan 8.190 nan 0.000 0.470 44 M N 1.089 120.704 119.600 0.025 0.000 3.043 44 M HA 0.498 4.978 4.480 0.000 0.000 0.309 44 M C 0.341 176.549 176.300 -0.154 0.000 1.202 44 M CA -0.476 54.846 55.300 0.038 0.000 0.869 44 M CB -0.265 32.417 32.600 0.136 0.000 1.327 44 M HN 0.260 nan 8.290 nan 0.000 0.524 45 G N 0.932 109.641 108.800 -0.151 0.000 2.474 45 G HA2 0.204 4.164 3.960 0.000 0.000 0.233 45 G HA3 0.204 4.164 3.960 0.000 0.000 0.233 45 G C -0.679 174.035 174.900 -0.310 0.000 1.278 45 G CA -0.088 44.924 45.100 -0.147 0.000 0.861 45 G HN 0.671 nan 8.290 nan 0.000 0.567 46 H N 0.651 119.839 119.070 0.197 0.000 2.797 46 H HA 0.493 5.049 4.556 0.000 0.000 0.372 46 H C 0.152 175.609 175.328 0.215 0.000 1.168 46 H CA -0.746 55.392 56.048 0.151 0.000 1.163 46 H CB 2.409 32.188 29.762 0.027 0.000 1.778 46 H HN 0.712 nan 8.280 nan 0.000 0.551 47 N N -0.169 118.786 118.700 0.426 0.000 3.204 47 N HA 0.235 4.975 4.740 0.000 0.000 0.285 47 N C -1.796 174.087 175.510 0.622 0.000 1.536 47 N CA -0.972 52.330 53.050 0.421 0.000 0.832 47 N CB 1.895 40.575 38.487 0.323 0.000 1.645 47 N HN 0.724 nan 8.380 nan 0.000 0.586 48 W N 0.693 122.155 121.300 0.270 0.000 2.835 48 W HA 0.642 5.302 4.660 0.000 0.000 0.326 48 W C -2.105 174.435 176.519 0.035 0.000 1.024 48 W CA -0.397 57.067 57.345 0.197 0.000 1.267 48 W CB 1.060 30.583 29.460 0.105 0.000 1.267 48 W HN 0.414 nan 8.180 nan 0.000 0.412 49 V N 6.593 126.275 119.914 -0.386 0.000 2.715 49 V HA 0.619 4.739 4.120 0.000 0.000 0.310 49 V C -0.963 174.453 176.094 -1.129 0.000 1.054 49 V CA -1.038 60.881 62.300 -0.636 0.000 0.928 49 V CB 1.741 33.163 31.823 -0.669 0.000 1.007 49 V HN 0.401 nan 8.190 nan 0.000 0.437 50 L N 4.097 124.888 121.223 -0.720 0.000 2.410 50 L HA 0.904 5.244 4.340 0.000 0.000 0.270 50 L C -0.283 176.460 176.870 -0.212 0.000 0.983 50 L CA 0.460 54.958 54.840 -0.571 0.000 0.822 50 L CB 2.041 43.733 42.059 -0.612 0.000 1.285 50 L HN 0.966 nan 8.230 nan 0.000 0.409 51 S N 0.504 116.202 115.700 -0.003 0.000 2.636 51 S HA 0.582 5.053 4.470 0.000 0.000 0.266 51 S C -0.454 174.331 174.600 0.309 0.000 1.147 51 S CA -0.342 57.963 58.200 0.174 0.000 0.815 51 S CB 0.752 64.090 63.200 0.230 0.000 1.119 51 S HN 0.855 nan 8.310 nan 0.000 0.470 52 T N -0.994 113.699 114.554 0.232 0.000 2.795 52 T HA 0.537 4.887 4.350 0.000 0.000 0.314 52 T C 1.581 176.290 174.700 0.014 0.000 1.069 52 T CA -0.144 61.963 62.100 0.012 0.000 1.071 52 T CB 0.167 69.000 68.868 -0.058 0.000 0.988 52 T HN 1.510 nan 8.240 nan 0.000 0.543 53 A N 0.874 123.655 122.820 -0.065 0.000 2.121 53 A HA 0.277 4.598 4.320 0.000 0.000 0.218 53 A C 2.556 180.096 177.584 -0.072 0.000 1.154 53 A CA 1.291 53.290 52.037 -0.063 0.000 0.679 53 A CB -1.338 17.611 19.000 -0.084 0.000 0.795 53 A HN 1.173 nan 8.150 nan 0.000 0.458 54 A N -0.140 122.641 122.820 -0.064 0.000 1.930 54 A HA -0.149 4.172 4.320 0.000 0.000 0.217 54 A C 1.760 179.320 177.584 -0.040 0.000 1.175 54 A CA 1.646 53.650 52.037 -0.055 0.000 0.627 54 A CB -0.290 18.678 19.000 -0.053 0.000 0.815 54 A HN 0.519 nan 8.150 nan 0.000 0.443 55 D N -1.249 119.143 120.400 -0.013 0.000 2.327 55 D HA 0.001 4.641 4.640 0.000 0.000 0.205 55 D C 1.807 178.101 176.300 -0.011 0.000 0.989 55 D CA 0.691 54.694 54.000 0.006 0.000 0.873 55 D CB -0.100 40.724 40.800 0.041 0.000 0.955 55 D HN 0.515 nan 8.370 nan 0.000 0.515 56 M N 1.363 120.932 119.600 -0.052 0.000 2.758 56 M HA -0.441 4.039 4.480 0.000 0.000 0.262 56 M C 2.275 178.424 176.300 -0.253 0.000 1.052 56 M CA 2.171 57.317 55.300 -0.257 0.000 1.059 56 M CB -0.164 32.142 32.600 -0.489 0.000 1.265 56 M HN -0.148 nan 8.290 nan 0.000 0.486 57 Q N -0.154 119.532 119.800 -0.191 0.000 2.047 57 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 57 Q C 1.914 177.863 176.000 -0.085 0.000 1.005 57 Q CA 2.971 58.690 55.803 -0.140 0.000 0.866 57 Q CB -1.207 27.470 28.738 -0.103 0.000 0.938 57 Q HN 0.768 nan 8.270 nan 0.000 0.414 58 G N -1.041 107.729 108.800 -0.049 0.000 2.432 58 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 58 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 58 G C 1.401 176.307 174.900 0.010 0.000 1.135 58 G CA 1.012 46.103 45.100 -0.016 0.000 0.767 58 G HN 0.318 nan 8.290 nan 0.000 0.550 59 V N 0.070 120.003 119.914 0.031 0.000 2.379 59 V HA -0.083 4.038 4.120 0.000 0.000 0.243 59 V C 2.947 179.111 176.094 0.116 0.000 1.035 59 V CA 1.046 63.414 62.300 0.113 0.000 1.035 59 V CB -0.032 31.927 31.823 0.226 0.000 0.673 59 V HN 0.220 nan 8.190 nan 0.000 0.457 60 V N 0.172 120.104 119.914 0.030 0.000 2.324 60 V HA -0.312 3.808 4.120 0.000 0.000 0.250 60 V C 2.494 178.589 176.094 0.002 0.000 1.060 60 V CA 2.752 65.058 62.300 0.010 0.000 1.042 60 V CB -0.997 30.739 31.823 -0.144 0.000 0.650 60 V HN 0.623 nan 8.190 nan 0.000 0.450 61 T N -0.210 114.331 114.554 -0.021 0.000 2.542 61 T HA -0.201 4.149 4.350 0.000 0.000 0.257 61 T C 1.690 176.391 174.700 0.002 0.000 1.111 61 T CA 1.700 63.788 62.100 -0.021 0.000 1.203 61 T CB -0.556 68.295 68.868 -0.029 0.000 0.866 61 T HN 0.473 nan 8.240 nan 0.000 0.399 62 D N 0.882 121.291 120.400 0.015 0.000 2.172 62 D HA -0.107 4.533 4.640 0.000 0.000 0.196 62 D C 2.194 178.521 176.300 0.044 0.000 0.999 62 D CA 1.384 55.399 54.000 0.025 0.000 0.856 62 D CB -0.878 39.937 40.800 0.024 0.000 0.934 62 D HN 0.500 nan 8.370 nan 0.000 0.453 63 G N 1.322 110.158 108.800 0.061 0.000 2.587 63 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 63 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 63 G C 1.567 176.537 174.900 0.117 0.000 1.240 63 G CA 1.191 46.352 45.100 0.100 0.000 0.794 63 G HN 0.247 nan 8.290 nan 0.000 0.580 64 M N 0.922 120.537 119.600 0.025 0.000 2.204 64 M HA -0.227 4.254 4.480 0.000 0.000 0.255 64 M C 2.570 178.865 176.300 -0.009 0.000 1.073 64 M CA 2.401 57.639 55.300 -0.104 0.000 1.084 64 M CB -0.252 32.275 32.600 -0.122 0.000 1.289 64 M HN 0.276 nan 8.290 nan 0.000 0.419 65 A N -1.256 121.575 122.820 0.018 0.000 2.259 65 A HA -0.058 4.262 4.320 0.000 0.000 0.212 65 A C 1.865 179.494 177.584 0.075 0.000 1.178 65 A CA 1.709 53.768 52.037 0.036 0.000 0.734 65 A CB -0.526 18.486 19.000 0.020 0.000 0.774 65 A HN 0.634 nan 8.150 nan 0.000 0.481 66 S N -1.617 114.162 115.700 0.131 0.000 2.505 66 S HA 0.454 4.925 4.470 0.000 0.000 0.216 66 S C 0.812 175.494 174.600 0.136 0.000 1.018 66 S CA 0.616 58.889 58.200 0.122 0.000 0.911 66 S CB 0.276 63.525 63.200 0.080 0.000 0.818 66 S HN 1.713 nan 8.310 nan 0.000 0.497 67 G N 1.261 110.228 108.800 0.279 0.000 2.719 67 G HA2 -0.143 3.818 3.960 0.000 0.000 0.686 67 G HA3 -0.143 3.818 3.960 0.000 0.000 0.686 67 G C 0.025 174.712 174.900 -0.355 0.000 1.201 67 G CA -0.375 44.793 45.100 0.114 0.000 0.768 67 G HN 0.243 nan 8.290 nan 0.000 0.629 68 L N 0.608 121.460 121.223 -0.617 0.000 2.261 68 L HA 0.037 4.378 4.340 0.000 0.000 0.216 68 L C 2.341 179.006 176.870 -0.343 0.000 1.114 68 L CA 2.765 57.169 54.840 -0.728 0.000 0.777 68 L CB -0.118 41.689 42.059 -0.421 0.000 0.910 68 L HN 0.775 nan 8.230 nan 0.000 0.440 69 D N -1.684 118.595 120.400 -0.201 0.000 2.370 69 D HA -0.026 4.614 4.640 0.000 0.000 0.230 69 D C 0.110 176.359 176.300 -0.085 0.000 1.143 69 D CA 0.064 53.998 54.000 -0.108 0.000 0.834 69 D CB 0.211 40.974 40.800 -0.062 0.000 0.944 69 D HN 0.251 nan 8.370 nan 0.000 0.504 70 K N 0.927 121.253 120.400 -0.123 0.000 3.066 70 K HA 0.041 4.361 4.320 0.000 0.000 0.168 70 K C -0.640 175.908 176.600 -0.087 0.000 1.076 70 K CA -0.333 55.913 56.287 -0.068 0.000 1.082 70 K CB -0.065 32.418 32.500 -0.029 0.000 0.700 70 K HN -0.031 nan 8.250 nan 0.000 0.403 71 D N 0.987 121.298 120.400 -0.148 0.000 2.764 71 D HA -0.239 4.401 4.640 0.000 0.000 0.225 71 D C -0.752 175.536 176.300 -0.019 0.000 1.190 71 D CA 0.783 54.705 54.000 -0.130 0.000 0.612 71 D CB -1.563 39.240 40.800 0.005 0.000 1.024 71 D HN 0.295 nan 8.370 nan 0.000 0.411 72 Y N -2.797 117.508 120.300 0.009 0.000 3.001 72 Y HA -0.245 4.305 4.550 0.000 0.000 0.207 72 Y C 0.240 176.139 175.900 -0.002 0.000 1.231 72 Y CA 0.304 58.407 58.100 0.005 0.000 1.024 72 Y CB -1.718 36.746 38.460 0.007 0.000 1.267 72 Y HN 0.341 nan 8.280 nan 0.000 0.501 73 L N -0.177 121.092 121.223 0.077 0.000 2.393 73 L HA 0.489 4.830 4.340 0.000 0.000 0.260 73 L C -0.011 176.856 176.870 -0.006 0.000 1.002 73 L CA -1.188 53.643 54.840 -0.014 0.000 0.818 73 L CB 2.255 44.201 42.059 -0.188 0.000 1.369 73 L HN 0.026 nan 8.230 nan 0.000 0.412 74 K N 2.855 123.250 120.400 -0.009 0.000 2.262 74 K HA 0.368 4.688 4.320 0.000 0.000 0.282 74 K C -2.383 174.215 176.600 -0.003 0.000 1.066 74 K CA -1.627 54.664 56.287 0.007 0.000 0.901 74 K CB 1.188 33.698 32.500 0.017 0.000 1.089 74 K HN 0.156 nan 8.250 nan 0.000 0.476 75 P HA -0.161 nan 4.420 nan 0.000 0.260 75 P C -1.113 176.202 177.300 0.025 0.000 1.147 75 P CA 0.847 63.959 63.100 0.020 0.000 0.758 75 P CB 0.188 31.901 31.700 0.021 0.000 0.744 76 D N 0.425 120.848 120.400 0.039 0.000 2.737 76 D HA -0.189 4.451 4.640 0.000 0.000 0.238 76 D C -0.203 176.120 176.300 0.039 0.000 1.157 76 D CA 1.029 55.057 54.000 0.048 0.000 0.694 76 D CB -1.209 39.616 40.800 0.041 0.000 1.021 76 D HN 0.413 nan 8.370 nan 0.000 0.420 77 D N 0.046 120.464 120.400 0.031 0.000 2.402 77 D HA 0.145 4.786 4.640 0.000 0.000 0.235 77 D C 1.363 177.688 176.300 0.042 0.000 1.226 77 D CA 0.152 54.168 54.000 0.026 0.000 0.918 77 D CB 0.541 41.349 40.800 0.013 0.000 1.043 77 D HN 0.125 nan 8.370 nan 0.000 0.506 78 S N 3.601 119.326 115.700 0.041 0.000 2.461 78 S HA -0.244 4.227 4.470 0.000 0.000 0.246 78 S C 1.621 176.250 174.600 0.048 0.000 1.007 78 S CA 0.841 59.067 58.200 0.044 0.000 0.976 78 S CB -0.064 63.158 63.200 0.037 0.000 0.763 78 S HN 0.494 nan 8.310 nan 0.000 0.508 79 R N 0.389 120.919 120.500 0.050 0.000 2.161 79 R HA 0.203 4.544 4.340 0.000 0.000 0.213 79 R C -0.051 176.289 176.300 0.065 0.000 1.055 79 R CA 0.445 56.581 56.100 0.061 0.000 0.996 79 R CB -0.108 30.229 30.300 0.063 0.000 0.901 79 R HN 0.311 nan 8.270 nan 0.000 0.456 80 V N 2.172 122.119 119.914 0.055 0.000 2.415 80 V HA 0.029 4.149 4.120 0.000 0.000 0.267 80 V C 1.378 177.497 176.094 0.042 0.000 1.042 80 V CA 0.296 62.623 62.300 0.045 0.000 1.000 80 V CB 1.029 32.876 31.823 0.040 0.000 1.015 80 V HN 0.235 nan 8.190 nan 0.000 0.478 81 I N 3.474 124.033 120.570 -0.018 0.000 2.876 81 I HA 0.248 4.419 4.170 0.000 0.000 0.264 81 I C 1.000 177.071 176.117 -0.078 0.000 1.204 81 I CA 0.983 62.239 61.300 -0.073 0.000 1.485 81 I CB 0.278 38.170 38.000 -0.181 0.000 1.103 81 I HN 0.773 nan 8.210 nan 0.000 0.446 82 A N 0.312 123.115 122.820 -0.029 0.000 2.590 82 A HA 0.508 4.829 4.320 0.000 0.000 0.309 82 A C -1.285 176.442 177.584 0.238 0.000 1.039 82 A CA -0.642 51.438 52.037 0.072 0.000 0.824 82 A CB 0.093 19.081 19.000 -0.019 0.000 1.247 82 A HN 0.436 nan 8.150 nan 0.000 0.394 83 H N -0.562 118.613 119.070 0.175 0.000 2.930 83 H HA 0.853 5.409 4.556 0.000 0.000 0.371 83 H C 0.164 175.623 175.328 0.218 0.000 1.169 83 H CA -0.131 56.051 56.048 0.224 0.000 1.157 83 H CB 1.343 31.170 29.762 0.109 0.000 1.789 83 H HN 0.998 nan 8.280 nan 0.000 0.547 84 T N -0.000 114.733 114.554 0.299 0.000 2.865 84 T HA 0.388 4.738 4.350 0.000 0.000 0.302 84 T C 0.124 174.975 174.700 0.251 0.000 1.078 84 T CA -0.905 61.293 62.100 0.165 0.000 0.942 84 T CB 0.591 69.544 68.868 0.143 0.000 1.387 84 T HN 0.536 nan 8.240 nan 0.000 0.557 85 K N -0.219 120.289 120.400 0.179 0.000 2.240 85 K HA 0.541 4.862 4.320 0.000 0.000 0.237 85 K C -0.488 176.219 176.600 0.178 0.000 1.027 85 K CA -1.012 55.377 56.287 0.171 0.000 0.937 85 K CB 0.244 32.803 32.500 0.099 0.000 1.171 85 K HN 0.594 nan 8.250 nan 0.000 0.479 86 L N 2.057 123.355 121.223 0.125 0.000 2.255 86 L HA 0.381 4.721 4.340 0.000 0.000 0.289 86 L C -0.360 176.567 176.870 0.095 0.000 1.046 86 L CA -0.314 54.595 54.840 0.114 0.000 0.816 86 L CB 0.022 42.118 42.059 0.061 0.000 1.197 86 L HN 0.547 nan 8.230 nan 0.000 0.427 87 I N 3.002 123.662 120.570 0.151 0.000 2.331 87 I HA 0.752 4.923 4.170 0.000 0.000 0.292 87 I C 0.758 176.958 176.117 0.139 0.000 0.998 87 I CA -0.419 60.970 61.300 0.149 0.000 1.267 87 I CB 1.146 39.259 38.000 0.188 0.000 1.386 87 I HN 0.644 nan 8.210 nan 0.000 0.476 88 G N 4.333 113.147 108.800 0.023 0.000 2.468 88 G HA2 0.234 4.194 3.960 0.000 0.000 0.264 88 G HA3 0.234 4.194 3.960 0.000 0.000 0.264 88 G C -0.082 174.658 174.900 -0.267 0.000 1.460 88 G CA -0.265 44.789 45.100 -0.077 0.000 1.060 88 G HN 0.914 nan 8.290 nan 0.000 0.543 89 S N -1.132 114.400 115.700 -0.281 0.000 2.516 89 S HA 0.389 4.859 4.470 0.000 0.000 0.282 89 S C 1.509 175.980 174.600 -0.215 0.000 1.286 89 S CA 0.379 58.358 58.200 -0.369 0.000 1.066 89 S CB 0.774 63.855 63.200 -0.198 0.000 0.884 89 S HN 2.240 nan 8.310 nan 0.000 0.491 90 G N 1.977 110.657 108.800 -0.200 0.000 2.249 90 G HA2 -0.332 3.629 3.960 0.000 0.000 0.269 90 G HA3 -0.332 3.629 3.960 0.000 0.000 0.269 90 G C 0.106 175.014 174.900 0.012 0.000 0.979 90 G CA 0.818 45.899 45.100 -0.033 0.000 0.644 90 G HN 0.842 nan 8.290 nan 0.000 0.546 91 E N -0.106 120.094 120.200 0.000 0.000 2.455 91 E HA 0.436 4.786 4.350 0.000 0.000 0.259 91 E C 0.358 177.004 176.600 0.076 0.000 1.245 91 E CA 0.542 56.961 56.400 0.032 0.000 1.013 91 E CB 0.426 30.143 29.700 0.029 0.000 0.978 91 E HN 0.411 nan 8.360 nan 0.000 0.479 92 K N 0.366 120.801 120.400 0.058 0.000 2.551 92 K HA 0.319 4.639 4.320 0.000 0.000 0.269 92 K C -2.079 174.544 176.600 0.038 0.000 0.949 92 K CA -0.513 55.808 56.287 0.056 0.000 0.849 92 K CB 1.933 34.455 32.500 0.037 0.000 1.411 92 K HN 0.453 nan 8.250 nan 0.000 0.432 93 D N 0.274 120.692 120.400 0.030 0.000 2.722 93 D HA 0.368 5.009 4.640 0.000 0.000 0.231 93 D C -1.772 174.513 176.300 -0.025 0.000 1.218 93 D CA -0.158 53.848 54.000 0.011 0.000 0.753 93 D CB 2.134 42.956 40.800 0.036 0.000 1.471 93 D HN 0.378 nan 8.370 nan 0.000 0.455 94 S N 0.334 115.999 115.700 -0.059 0.000 2.634 94 S HA 0.850 5.321 4.470 0.000 0.000 0.296 94 S C -1.409 173.127 174.600 -0.107 0.000 1.104 94 S CA -0.686 57.443 58.200 -0.117 0.000 0.920 94 S CB 1.982 65.098 63.200 -0.140 0.000 1.111 94 S HN 0.417 nan 8.310 nan 0.000 0.493 95 V N 1.602 121.424 119.914 -0.153 0.000 2.841 95 V HA 0.822 4.942 4.120 0.000 0.000 0.310 95 V C -0.877 175.137 176.094 -0.134 0.000 1.090 95 V CA -0.278 61.974 62.300 -0.080 0.000 0.930 95 V CB 2.222 34.066 31.823 0.035 0.000 1.014 95 V HN 0.982 nan 8.190 nan 0.000 0.425 96 T N 5.239 119.748 114.554 -0.075 0.000 2.841 96 T HA 0.812 5.163 4.350 0.000 0.000 0.285 96 T C -1.139 173.539 174.700 -0.037 0.000 0.991 96 T CA -0.385 61.610 62.100 -0.175 0.000 0.966 96 T CB 0.963 69.737 68.868 -0.158 0.000 0.962 96 T HN 1.010 nan 8.240 nan 0.000 0.438 97 F N 0.403 120.359 119.950 0.008 0.000 2.645 97 F HA 0.692 5.219 4.527 0.000 0.000 0.310 97 F C -1.216 174.609 175.800 0.042 0.000 1.102 97 F CA -1.606 56.412 58.000 0.031 0.000 0.952 97 F CB 0.377 39.411 39.000 0.057 0.000 1.326 97 F HN 0.401 nan 8.300 nan 0.000 0.456 98 D N 1.657 122.219 120.400 0.269 0.000 2.359 98 D HA 0.288 4.929 4.640 0.000 0.000 0.250 98 D C 1.111 177.551 176.300 0.234 0.000 1.264 98 D CA -0.277 53.825 54.000 0.169 0.000 0.911 98 D CB 1.415 42.278 40.800 0.106 0.000 1.056 98 D HN 0.462 nan 8.370 nan 0.000 0.499 99 V N 2.325 122.350 119.914 0.185 0.000 2.546 99 V HA -0.285 3.835 4.120 0.000 0.000 0.254 99 V C 2.289 178.438 176.094 0.092 0.000 1.076 99 V CA 2.056 64.452 62.300 0.160 0.000 1.087 99 V CB -0.695 31.187 31.823 0.099 0.000 0.674 99 V HN 0.733 nan 8.190 nan 0.000 0.470 100 S N -0.752 114.995 115.700 0.077 0.000 2.660 100 S HA -0.068 4.402 4.470 0.000 0.000 0.228 100 S C 1.601 176.232 174.600 0.053 0.000 0.966 100 S CA 0.746 58.979 58.200 0.056 0.000 0.940 100 S CB -0.387 62.841 63.200 0.047 0.000 0.773 100 S HN 0.678 nan 8.310 nan 0.000 0.535 101 K N 0.282 120.712 120.400 0.051 0.000 2.262 101 K HA 0.279 4.599 4.320 0.000 0.000 0.200 101 K C 0.201 176.800 176.600 -0.001 0.000 1.049 101 K CA 0.207 56.509 56.287 0.024 0.000 0.979 101 K CB -0.014 32.490 32.500 0.008 0.000 0.773 101 K HN 0.427 nan 8.250 nan 0.000 0.474 102 L N 1.841 123.043 121.223 -0.034 0.000 2.331 102 L HA 0.228 4.568 4.340 0.000 0.000 0.278 102 L C -0.164 176.774 176.870 0.112 0.000 1.106 102 L CA -0.186 54.639 54.840 -0.025 0.000 0.824 102 L CB 0.617 42.594 42.059 -0.137 0.000 1.142 102 L HN -0.077 nan 8.230 nan 0.000 0.443 103 K N 2.786 123.329 120.400 0.238 0.000 2.450 103 K HA 0.237 4.558 4.320 0.000 0.000 0.257 103 K C -0.452 176.251 176.600 0.171 0.000 0.953 103 K CA -0.577 55.809 56.287 0.164 0.000 0.844 103 K CB 1.808 34.398 32.500 0.150 0.000 1.103 103 K HN 0.513 nan 8.250 nan 0.000 0.429 104 E N 1.403 121.668 120.200 0.107 0.000 2.422 104 E HA 0.045 4.396 4.350 0.000 0.000 0.260 104 E C 0.708 177.333 176.600 0.043 0.000 1.108 104 E CA 1.411 57.860 56.400 0.082 0.000 0.943 104 E CB 0.385 30.118 29.700 0.055 0.000 0.961 104 E HN 0.788 nan 8.360 nan 0.000 0.443 105 G N 2.150 110.965 108.800 0.024 0.000 2.184 105 G HA2 -0.343 3.618 3.960 0.000 0.000 0.264 105 G HA3 -0.343 3.618 3.960 0.000 0.000 0.264 105 G C 0.192 175.057 174.900 -0.058 0.000 0.975 105 G CA 0.730 45.824 45.100 -0.011 0.000 0.642 105 G HN 0.590 nan 8.290 nan 0.000 0.536 106 E N 0.378 120.516 120.200 -0.102 0.000 2.319 106 E HA 0.608 4.958 4.350 0.000 0.000 0.268 106 E C 0.386 176.790 176.600 -0.327 0.000 1.050 106 E CA -0.322 55.911 56.400 -0.277 0.000 0.878 106 E CB 0.399 29.783 29.700 -0.525 0.000 1.066 106 E HN 0.382 nan 8.360 nan 0.000 0.406 107 Q N 2.371 121.961 119.800 -0.349 0.000 2.360 107 Q HA 0.264 4.605 4.340 0.000 0.000 0.254 107 Q C -1.294 174.509 176.000 -0.329 0.000 0.975 107 Q CA -0.381 55.283 55.803 -0.231 0.000 0.912 107 Q CB 0.796 29.451 28.738 -0.137 0.000 1.212 107 Q HN 0.480 nan 8.270 nan 0.000 0.452 108 Y N 1.859 122.154 120.300 -0.008 0.000 2.387 108 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 108 Y C 0.159 176.060 175.900 0.001 0.000 1.133 108 Y CA -0.614 57.482 58.100 -0.006 0.000 1.152 108 Y CB 1.214 39.665 38.460 -0.016 0.000 1.215 108 Y HN 0.388 nan 8.280 nan 0.000 0.466 109 M N 4.345 124.065 119.600 0.200 0.000 2.446 109 M HA 0.357 4.838 4.480 0.000 0.000 0.294 109 M C -1.245 175.151 176.300 0.160 0.000 1.158 109 M CA -0.764 54.605 55.300 0.115 0.000 0.899 109 M CB 2.106 34.753 32.600 0.079 0.000 1.687 109 M HN 0.628 nan 8.290 nan 0.000 0.455 110 F N 1.574 121.497 119.950 -0.046 0.000 2.523 110 F HA 0.996 5.523 4.527 0.000 0.000 0.329 110 F C -1.037 174.741 175.800 -0.036 0.000 1.061 110 F CA -1.176 56.546 58.000 -0.463 0.000 0.967 110 F CB 1.365 39.853 39.000 -0.852 0.000 1.218 110 F HN 0.569 nan 8.300 nan 0.000 0.480 111 F N -0.435 119.543 119.950 0.048 0.000 2.919 111 F HA 0.406 4.933 4.527 0.000 0.000 0.330 111 F C -1.596 174.444 175.800 0.401 0.000 1.136 111 F CA -2.018 56.182 58.000 0.333 0.000 0.901 111 F CB -0.241 38.803 39.000 0.074 0.000 1.321 111 F HN 0.882 nan 8.300 nan 0.000 0.449 112 C N 1.668 121.307 119.300 0.566 0.000 2.463 112 C HA 0.642 5.102 4.460 0.000 0.000 0.380 112 C C 1.453 176.684 174.990 0.402 0.000 1.264 112 C CA 0.732 59.975 59.018 0.375 0.000 2.161 112 C CB 0.721 28.578 27.740 0.195 0.000 2.515 112 C HN 0.980 nan 8.230 nan 0.000 0.565 113 T N 2.477 117.227 114.554 0.328 0.000 3.086 113 T HA 0.295 4.645 4.350 0.000 0.000 0.250 113 T C 0.628 175.374 174.700 0.076 0.000 1.074 113 T CA 0.339 62.587 62.100 0.246 0.000 0.988 113 T CB -0.222 68.799 68.868 0.255 0.000 0.988 113 T HN 1.047 nan 8.240 nan 0.000 0.530 114 A N 2.990 125.840 122.820 0.048 0.000 2.524 114 A HA 0.411 4.731 4.320 0.000 0.000 0.250 114 A C -2.166 175.189 177.584 -0.382 0.000 1.078 114 A CA -1.203 50.674 52.037 -0.267 0.000 0.761 114 A CB -0.533 18.216 19.000 -0.418 0.000 1.012 114 A HN 0.133 nan 8.150 nan 0.000 0.500 115 P HA -0.050 nan 4.420 nan 0.000 0.240 115 P C 0.880 178.114 177.300 -0.111 0.000 1.079 115 P CA 2.626 65.536 63.100 -0.317 0.000 0.839 115 P CB -0.188 31.294 31.700 -0.364 0.000 0.750 116 G N 2.637 111.416 108.800 -0.036 0.000 2.367 116 G HA2 -0.271 3.689 3.960 0.000 0.000 0.295 116 G HA3 -0.271 3.689 3.960 0.000 0.000 0.295 116 G C 0.481 175.495 174.900 0.190 0.000 1.019 116 G CA -0.038 45.089 45.100 0.045 0.000 1.224 116 G HN 0.737 nan 8.290 nan 0.000 0.510 117 H N -0.733 118.317 119.070 -0.033 0.000 2.824 117 H HA 0.012 4.568 4.556 0.000 0.000 0.238 117 H C 2.636 177.956 175.328 -0.012 0.000 0.931 117 H CA 0.510 56.553 56.048 -0.009 0.000 1.090 117 H CB 0.289 30.067 29.762 0.027 0.000 1.433 117 H HN 0.652 nan 8.280 nan 0.000 0.437 118 S N 1.316 117.082 115.700 0.110 0.000 2.500 118 S HA -0.072 4.398 4.470 0.000 0.000 0.239 118 S C 2.088 176.676 174.600 -0.019 0.000 0.989 118 S CA 0.632 58.861 58.200 0.048 0.000 0.951 118 S CB -0.181 63.007 63.200 -0.020 0.000 0.759 118 S HN 0.415 nan 8.310 nan 0.000 0.523 119 A N 2.211 125.016 122.820 -0.025 0.000 1.884 119 A HA -0.052 4.269 4.320 0.000 0.000 0.219 119 A C 2.226 179.783 177.584 -0.045 0.000 1.197 119 A CA 1.839 53.851 52.037 -0.042 0.000 0.637 119 A CB -0.576 18.403 19.000 -0.035 0.000 0.827 119 A HN 0.544 nan 8.150 nan 0.000 0.450 120 L N -1.913 119.279 121.223 -0.051 0.000 2.537 120 L HA 0.260 4.600 4.340 0.000 0.000 0.224 120 L C 0.777 177.637 176.870 -0.016 0.000 1.065 120 L CA 0.462 55.273 54.840 -0.047 0.000 0.860 120 L CB -0.503 41.505 42.059 -0.085 0.000 1.086 120 L HN 0.430 nan 8.230 nan 0.000 0.482 121 M N 2.774 122.359 119.600 -0.024 0.000 2.852 121 M HA 0.220 4.701 4.480 0.000 0.000 0.321 121 M C -0.227 176.231 176.300 0.264 0.000 1.337 121 M CA 0.101 55.422 55.300 0.034 0.000 1.406 121 M CB 0.012 32.436 32.600 -0.294 0.000 1.152 121 M HN -0.003 nan 8.290 nan 0.000 0.508 122 K N 1.019 121.547 120.400 0.213 0.000 2.607 122 K HA 0.893 5.213 4.320 0.000 0.000 0.287 122 K C -1.197 175.168 176.600 -0.391 0.000 0.996 122 K CA -0.490 55.790 56.287 -0.012 0.000 0.876 122 K CB 1.596 34.064 32.500 -0.053 0.000 1.496 122 K HN 0.496 nan 8.250 nan 0.000 0.415 123 G N -0.223 108.079 108.800 -0.829 0.000 2.427 123 G HA2 0.429 4.390 3.960 0.000 0.000 0.306 123 G HA3 0.429 4.390 3.960 0.000 0.000 0.306 123 G C -1.719 172.735 174.900 -0.744 0.000 1.280 123 G CA -0.208 44.311 45.100 -0.967 0.000 0.837 123 G HN 0.901 nan 8.290 nan 0.000 0.482 124 T N -0.894 113.478 114.554 -0.303 0.000 2.786 124 T HA 0.617 4.967 4.350 0.000 0.000 0.283 124 T C -0.782 174.091 174.700 0.288 0.000 0.992 124 T CA -0.423 61.700 62.100 0.038 0.000 0.954 124 T CB 1.883 70.769 68.868 0.030 0.000 0.934 124 T HN 0.660 nan 8.240 nan 0.000 0.440 125 L N 3.407 124.793 121.223 0.271 0.000 2.265 125 L HA 0.534 4.874 4.340 0.000 0.000 0.289 125 L C -0.273 176.691 176.870 0.156 0.000 1.033 125 L CA 0.062 55.037 54.840 0.224 0.000 0.814 125 L CB 1.267 43.444 42.059 0.198 0.000 1.203 125 L HN 0.806 nan 8.230 nan 0.000 0.423 126 T N 6.363 120.977 114.554 0.101 0.000 2.821 126 T HA 0.253 4.603 4.350 0.000 0.000 0.307 126 T C -0.279 174.448 174.700 0.046 0.000 1.034 126 T CA -0.342 61.805 62.100 0.079 0.000 0.953 126 T CB 0.741 69.649 68.868 0.066 0.000 0.968 126 T HN 0.416 nan 8.240 nan 0.000 0.462 127 L N 6.256 127.520 121.223 0.067 0.000 2.536 127 L HA 0.282 4.623 4.340 0.000 0.000 0.282 127 L C 0.643 177.535 176.870 0.037 0.000 1.147 127 L CA 0.161 55.024 54.840 0.038 0.000 0.936 127 L CB -0.603 41.497 42.059 0.067 0.000 1.279 127 L HN 0.663 nan 8.230 nan 0.000 0.461 128 K N 0.000 120.414 120.400 0.024 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.304 56.287 0.028 0.000 0.838 128 K CB 0.000 32.517 32.500 0.029 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543