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 1do6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 I N 1.711 122.259 120.570 -0.036 0.000 2.530 2 I HA -0.238 3.933 4.170 0.001 0.000 0.257 2 I C 2.200 178.290 176.117 -0.044 0.000 1.179 2 I CA 2.344 63.622 61.300 -0.036 0.000 1.440 2 I CB 0.311 38.288 38.000 -0.037 0.000 1.087 2 I HN 0.947 nan 8.210 nan 0.000 0.440 3 S N 0.611 116.280 115.700 -0.051 0.000 2.442 3 S HA -0.256 4.214 4.470 0.001 0.000 0.236 3 S C 1.780 176.347 174.600 -0.055 0.000 1.007 3 S CA 1.181 59.347 58.200 -0.056 0.000 0.965 3 S CB -0.704 62.463 63.200 -0.055 0.000 0.773 3 S HN 0.794 nan 8.310 nan 0.000 0.504 4 E N 1.503 121.675 120.200 -0.046 0.000 2.472 4 E HA -0.117 4.234 4.350 0.001 0.000 0.200 4 E C 1.413 177.979 176.600 -0.057 0.000 1.046 4 E CA 1.323 57.696 56.400 -0.045 0.000 0.871 4 E CB -0.614 29.066 29.700 -0.033 0.000 0.806 4 E HN 0.787 nan 8.360 nan 0.000 0.533 5 T N -1.513 113.004 114.554 -0.061 0.000 3.054 5 T HA 0.309 4.660 4.350 0.001 0.000 0.255 5 T C 0.704 175.327 174.700 -0.127 0.000 1.035 5 T CA -0.473 61.584 62.100 -0.071 0.000 0.941 5 T CB -0.176 68.673 68.868 -0.032 0.000 1.026 5 T HN 0.048 nan 8.240 nan 0.000 0.533 6 I N 1.965 122.453 120.570 -0.136 0.000 2.359 6 I HA 0.488 4.658 4.170 0.001 0.000 0.294 6 I C 0.192 176.145 176.117 -0.272 0.000 0.987 6 I CA -1.064 60.120 61.300 -0.193 0.000 1.225 6 I CB 1.493 39.434 38.000 -0.098 0.000 1.366 6 I HN -0.066 nan 8.210 nan 0.000 0.466 7 R N 3.040 123.227 120.500 -0.522 0.000 2.604 7 R HA 0.447 4.788 4.340 0.001 0.000 0.287 7 R C 0.363 176.520 176.300 -0.239 0.000 0.970 7 R CA -0.403 55.362 56.100 -0.557 0.000 0.946 7 R CB 1.712 31.272 30.300 -1.233 0.000 1.127 7 R HN 0.757 nan 8.270 nan 0.000 0.473 8 S N -0.910 114.784 115.700 -0.011 0.000 2.733 8 S HA 0.255 4.725 4.470 0.001 0.000 0.247 8 S C 0.332 175.071 174.600 0.231 0.000 1.043 8 S CA -0.454 57.838 58.200 0.154 0.000 1.066 8 S CB 1.254 64.512 63.200 0.097 0.000 1.045 8 S HN 0.677 nan 8.310 nan 0.000 0.586 9 G N 0.809 109.782 108.800 0.288 0.000 2.707 9 G HA2 0.539 4.500 3.960 0.001 0.000 0.299 9 G HA3 0.539 4.500 3.960 0.001 0.000 0.299 9 G C -1.456 173.697 174.900 0.423 0.000 1.442 9 G CA -0.495 44.774 45.100 0.282 0.000 1.009 9 G HN 0.046 nan 8.290 nan 0.000 0.515 10 D N 0.788 121.329 120.400 0.235 0.000 2.357 10 D HA 0.303 4.944 4.640 0.001 0.000 0.242 10 D C 0.180 176.564 176.300 0.139 0.000 1.153 10 D CA 0.356 54.370 54.000 0.022 0.000 0.918 10 D CB 1.298 41.973 40.800 -0.208 0.000 1.181 10 D HN 0.491 nan 8.370 nan 0.000 0.435 11 W N -0.067 121.309 121.300 0.126 0.000 2.497 11 W HA 0.438 5.099 4.660 0.001 0.000 0.359 11 W C -0.092 176.443 176.519 0.026 0.000 1.131 11 W CA -1.098 56.296 57.345 0.082 0.000 1.280 11 W CB 0.283 29.794 29.460 0.085 0.000 1.319 11 W HN -0.162 nan 8.180 nan 0.000 0.626 12 K N 1.338 121.924 120.400 0.309 0.000 2.350 12 K HA 0.393 4.713 4.320 0.001 0.000 0.279 12 K C 0.802 177.532 176.600 0.216 0.000 1.027 12 K CA 0.856 57.241 56.287 0.163 0.000 0.969 12 K CB 0.604 33.179 32.500 0.124 0.000 0.954 12 K HN 1.067 nan 8.250 nan 0.000 0.474 13 G N 1.987 110.824 108.800 0.061 0.000 2.307 13 G HA2 -0.224 3.737 3.960 0.001 0.000 0.210 13 G HA3 -0.224 3.737 3.960 0.001 0.000 0.210 13 G C -0.033 174.836 174.900 -0.052 0.000 1.005 13 G CA 0.074 45.210 45.100 0.060 0.000 0.634 13 G HN 0.550 nan 8.290 nan 0.000 0.496 14 E N 0.577 120.630 120.200 -0.245 0.000 2.291 14 E HA 0.524 4.875 4.350 0.001 0.000 0.276 14 E C -0.827 175.338 176.600 -0.725 0.000 0.896 14 E CA -0.837 55.284 56.400 -0.465 0.000 0.774 14 E CB 0.961 30.402 29.700 -0.433 0.000 1.227 14 E HN 0.106 nan 8.360 nan 0.000 0.413 15 K N 3.316 123.363 120.400 -0.588 0.000 2.234 15 K HA 0.257 4.577 4.320 0.001 0.000 0.277 15 K C -0.278 175.885 176.600 -0.727 0.000 1.038 15 K CA -0.345 55.611 56.287 -0.551 0.000 0.888 15 K CB 1.146 33.458 32.500 -0.313 0.000 1.091 15 K HN 0.652 nan 8.250 nan 0.000 0.467 16 H N -0.341 118.253 119.070 -0.793 0.000 2.927 16 H HA 0.086 4.642 4.556 0.001 0.000 0.255 16 H C 0.164 175.107 175.328 -0.642 0.000 0.974 16 H CA -0.144 55.271 56.048 -1.055 0.000 1.199 16 H CB 0.888 29.174 29.762 -2.461 0.000 1.447 16 H HN 0.167 nan 8.280 nan 0.000 0.467 17 V N 5.661 125.408 119.914 -0.279 0.000 2.458 17 V HA 0.014 4.135 4.120 0.001 0.000 0.287 17 V C -1.996 174.116 176.094 0.030 0.000 1.009 17 V CA -1.155 61.161 62.300 0.028 0.000 1.091 17 V CB 0.252 32.121 31.823 0.078 0.000 0.960 17 V HN 0.155 nan 8.190 nan 0.000 0.476 18 P HA 0.132 nan 4.420 nan 0.000 0.271 18 P C -0.556 176.809 177.300 0.108 0.000 1.220 18 P CA 0.049 63.219 63.100 0.116 0.000 0.768 18 P CB 0.840 32.654 31.700 0.191 0.000 0.848 19 V N 5.866 125.829 119.914 0.082 0.000 2.383 19 V HA 0.287 4.407 4.120 0.001 0.000 0.275 19 V C 0.694 176.852 176.094 0.106 0.000 1.036 19 V CA -0.461 61.884 62.300 0.075 0.000 0.889 19 V CB 0.811 32.657 31.823 0.039 0.000 0.985 19 V HN 0.374 nan 8.190 nan 0.000 0.459 20 I N 4.982 125.621 120.570 0.116 0.000 2.354 20 I HA 0.513 4.684 4.170 0.001 0.000 0.292 20 I C 0.062 176.256 176.117 0.129 0.000 0.989 20 I CA -0.216 61.172 61.300 0.146 0.000 1.188 20 I CB 1.298 39.395 38.000 0.162 0.000 1.342 20 I HN 0.611 nan 8.210 nan 0.000 0.457 21 E N 5.692 125.974 120.200 0.137 0.000 2.317 21 E HA 0.576 4.926 4.350 0.001 0.000 0.270 21 E C -1.688 175.000 176.600 0.147 0.000 0.885 21 E CA -0.810 55.632 56.400 0.071 0.000 0.760 21 E CB 2.817 32.539 29.700 0.037 0.000 1.227 21 E HN 0.513 nan 8.360 nan 0.000 0.434 22 Y N -1.015 119.306 120.300 0.035 0.000 2.597 22 Y HA 0.648 5.199 4.550 0.001 0.000 0.340 22 Y C -1.272 174.639 175.900 0.020 0.000 1.097 22 Y CA -1.108 57.004 58.100 0.021 0.000 1.037 22 Y CB 1.600 40.050 38.460 -0.016 0.000 1.305 22 Y HN 0.408 nan 8.280 nan 0.000 0.463 23 E N 1.924 122.254 120.200 0.216 0.000 2.256 23 E HA 0.434 4.785 4.350 0.001 0.000 0.268 23 E C -1.576 175.144 176.600 0.201 0.000 0.877 23 E CA -1.163 55.317 56.400 0.135 0.000 0.757 23 E CB 1.746 31.497 29.700 0.086 0.000 1.183 23 E HN 0.733 nan 8.360 nan 0.000 0.418 24 R N 3.018 123.629 120.500 0.185 0.000 2.255 24 R HA 0.225 4.566 4.340 0.001 0.000 0.326 24 R C -0.847 175.496 176.300 0.071 0.000 0.986 24 R CA -0.175 55.997 56.100 0.121 0.000 0.847 24 R CB 0.891 31.268 30.300 0.129 0.000 1.111 24 R HN 0.435 nan 8.270 nan 0.000 0.452 25 E N 3.720 123.950 120.200 0.050 0.000 2.593 25 E HA 0.287 4.638 4.350 0.001 0.000 0.232 25 E C 0.000 176.616 176.600 0.026 0.000 1.026 25 E CA 0.245 56.668 56.400 0.039 0.000 0.772 25 E CB 0.986 30.712 29.700 0.044 0.000 1.310 25 E HN 0.956 nan 8.360 nan 0.000 0.413 26 G N 3.517 112.331 108.800 0.023 0.000 2.536 26 G HA2 -0.413 3.548 3.960 0.001 0.000 0.277 26 G HA3 -0.413 3.548 3.960 0.001 0.000 0.277 26 G C 0.653 175.559 174.900 0.009 0.000 1.155 26 G CA 0.399 45.508 45.100 0.016 0.000 0.960 26 G HN 0.604 nan 8.290 nan 0.000 0.544 27 E N 0.161 120.363 120.200 0.004 0.000 2.474 27 E HA 0.463 4.814 4.350 0.001 0.000 0.195 27 E C 0.390 176.978 176.600 -0.019 0.000 1.039 27 E CA -0.332 56.064 56.400 -0.006 0.000 0.881 27 E CB 0.370 30.068 29.700 -0.004 0.000 0.970 27 E HN 0.259 nan 8.360 nan 0.000 0.486 28 L N 1.983 123.200 121.223 -0.010 0.000 2.289 28 L HA 0.266 4.607 4.340 0.001 0.000 0.285 28 L C -0.674 176.183 176.870 -0.022 0.000 1.049 28 L CA -0.894 53.936 54.840 -0.017 0.000 0.804 28 L CB 1.890 43.951 42.059 0.005 0.000 1.195 28 L HN -0.051 nan 8.230 nan 0.000 0.428 29 V N 4.589 124.467 119.914 -0.060 0.000 2.350 29 V HA 0.386 4.507 4.120 0.001 0.000 0.285 29 V C -0.130 175.923 176.094 -0.070 0.000 1.014 29 V CA -0.961 61.298 62.300 -0.069 0.000 0.831 29 V CB 1.353 33.062 31.823 -0.190 0.000 1.000 29 V HN 0.590 nan 8.190 nan 0.000 0.433 30 K N 3.979 124.374 120.400 -0.008 0.000 2.264 30 K HA 0.598 4.918 4.320 0.001 0.000 0.277 30 K C -0.793 175.785 176.600 -0.036 0.000 1.067 30 K CA -0.264 55.969 56.287 -0.090 0.000 0.900 30 K CB 1.626 34.179 32.500 0.088 0.000 1.124 30 K HN 0.482 nan 8.250 nan 0.000 0.469 31 V N 3.659 123.484 119.914 -0.147 0.000 2.417 31 V HA 0.319 4.440 4.120 0.001 0.000 0.291 31 V C -0.199 175.954 176.094 0.098 0.000 1.024 31 V CA -0.827 61.504 62.300 0.052 0.000 0.861 31 V CB 1.377 33.251 31.823 0.084 0.000 0.985 31 V HN 0.616 nan 8.190 nan 0.000 0.436 32 K N 3.821 124.351 120.400 0.216 0.000 2.274 32 K HA 0.766 5.086 4.320 0.001 0.000 0.262 32 K C -1.679 175.060 176.600 0.232 0.000 0.961 32 K CA -0.425 56.024 56.287 0.270 0.000 0.833 32 K CB 1.970 34.629 32.500 0.266 0.000 1.102 32 K HN 0.517 nan 8.250 nan 0.000 0.436 33 V N 4.615 124.680 119.914 0.251 0.000 2.656 33 V HA 0.415 4.535 4.120 0.001 0.000 0.307 33 V C -0.880 175.326 176.094 0.186 0.000 1.051 33 V CA -0.762 61.681 62.300 0.240 0.000 0.893 33 V CB 1.623 33.651 31.823 0.342 0.000 0.999 33 V HN 0.927 nan 8.190 nan 0.000 0.426 34 Q N 2.821 122.695 119.800 0.123 0.000 2.435 34 Q HA 0.806 5.147 4.340 0.001 0.000 0.282 34 Q C -2.274 173.732 176.000 0.011 0.000 1.020 34 Q CA -0.844 54.991 55.803 0.052 0.000 0.820 34 Q CB 2.599 31.344 28.738 0.010 0.000 1.436 34 Q HN 0.376 nan 8.270 nan 0.000 0.395 35 V N 1.187 121.069 119.914 -0.053 0.000 2.435 35 V HA 0.636 4.757 4.120 0.001 0.000 0.290 35 V C 0.809 176.826 176.094 -0.128 0.000 1.030 35 V CA 0.567 62.804 62.300 -0.104 0.000 0.881 35 V CB 1.067 32.791 31.823 -0.165 0.000 0.983 35 V HN 1.130 nan 8.190 nan 0.000 0.445 36 G N 3.915 112.635 108.800 -0.133 0.000 2.248 36 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 36 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 36 G C 0.783 175.625 174.900 -0.097 0.000 1.082 36 G CA 0.646 45.670 45.100 -0.126 0.000 0.863 36 G HN 0.847 nan 8.290 nan 0.000 0.495 37 K N -0.530 119.824 120.400 -0.077 0.000 1.987 37 K HA -0.162 4.159 4.320 0.001 0.000 0.216 37 K C 2.262 178.825 176.600 -0.061 0.000 1.051 37 K CA 1.902 58.155 56.287 -0.058 0.000 0.942 37 K CB -0.131 32.346 32.500 -0.039 0.000 0.722 37 K HN 0.317 nan 8.250 nan 0.000 0.444 38 E N 0.317 120.480 120.200 -0.063 0.000 2.008 38 E HA -0.044 4.306 4.350 0.001 0.000 0.191 38 E C 0.406 176.964 176.600 -0.071 0.000 0.986 38 E CA 0.765 57.129 56.400 -0.060 0.000 0.807 38 E CB -0.003 29.663 29.700 -0.055 0.000 0.766 38 E HN 0.269 nan 8.360 nan 0.000 0.450 39 I N 3.519 124.036 120.570 -0.088 0.000 2.330 39 I HA 0.202 4.373 4.170 0.001 0.000 0.286 39 I C -2.253 173.793 176.117 -0.119 0.000 1.025 39 I CA -3.468 57.772 61.300 -0.100 0.000 1.197 39 I CB 0.423 38.358 38.000 -0.109 0.000 1.358 39 I HN -0.147 nan 8.210 nan 0.000 0.467 40 P HA -0.008 nan 4.420 nan 0.000 0.266 40 P C -0.195 177.023 177.300 -0.137 0.000 1.195 40 P CA 0.206 63.238 63.100 -0.113 0.000 0.768 40 P CB 0.719 32.355 31.700 -0.107 0.000 0.838 41 H N 3.772 122.696 119.070 -0.243 0.000 2.562 41 H HA 0.281 4.837 4.556 0.001 0.000 0.352 41 H C -2.100 173.064 175.328 -0.273 0.000 1.125 41 H CA -1.730 54.131 56.048 -0.311 0.000 1.379 41 H CB 0.344 29.888 29.762 -0.364 0.000 1.464 41 H HN 0.208 nan 8.280 nan 0.000 0.563 42 P HA 0.024 nan 4.420 nan 0.000 0.268 42 P C -0.490 176.731 177.300 -0.132 0.000 1.208 42 P CA 0.039 62.894 63.100 -0.408 0.000 0.777 42 P CB 0.448 31.820 31.700 -0.547 0.000 0.875 43 N N 1.082 119.752 118.700 -0.049 0.000 2.690 43 N HA 0.236 4.977 4.740 0.001 0.000 0.255 43 N C -1.309 174.314 175.510 0.187 0.000 1.195 43 N CA -0.247 52.879 53.050 0.127 0.000 0.790 43 N CB 0.386 38.936 38.487 0.104 0.000 1.216 43 N HN 0.429 nan 8.380 nan 0.000 0.528 44 T N -2.126 112.587 114.554 0.264 0.000 2.864 44 T HA 0.368 4.719 4.350 0.001 0.000 0.289 44 T C 1.146 176.093 174.700 0.412 0.000 1.082 44 T CA -0.439 61.855 62.100 0.324 0.000 1.009 44 T CB 0.996 69.978 68.868 0.190 0.000 1.234 44 T HN 0.021 nan 8.240 nan 0.000 0.526 45 T N 1.175 115.934 114.554 0.341 0.000 2.803 45 T HA -0.091 4.259 4.350 0.001 0.000 0.269 45 T C 1.640 176.526 174.700 0.310 0.000 1.052 45 T CA 1.761 64.044 62.100 0.305 0.000 1.136 45 T CB -0.246 68.738 68.868 0.193 0.000 0.864 45 T HN 0.829 nan 8.240 nan 0.000 0.467 46 E N 0.641 120.974 120.200 0.222 0.000 2.447 46 E HA 0.012 4.363 4.350 0.001 0.000 0.195 46 E C 0.495 177.139 176.600 0.075 0.000 1.028 46 E CA 0.364 56.841 56.400 0.128 0.000 0.876 46 E CB -0.028 29.723 29.700 0.086 0.000 0.885 46 E HN 0.659 nan 8.360 nan 0.000 0.500 47 H N 0.498 119.552 119.070 -0.028 0.000 3.224 47 H HA 0.234 4.791 4.556 0.001 0.000 0.331 47 H C -1.066 174.259 175.328 -0.005 0.000 1.002 47 H CA -0.579 55.393 56.048 -0.128 0.000 1.473 47 H CB 0.817 30.547 29.762 -0.053 0.000 1.830 47 H HN 0.215 nan 8.280 nan 0.000 0.485 48 H N 3.754 122.890 119.070 0.110 0.000 3.003 48 H HA 0.196 4.752 4.556 0.001 0.000 0.327 48 H C -1.248 174.042 175.328 -0.064 0.000 1.353 48 H CA -1.058 54.972 56.048 -0.030 0.000 1.142 48 H CB 1.070 30.658 29.762 -0.290 0.000 1.864 48 H HN 0.259 nan 8.280 nan 0.000 0.529 49 I N 2.651 123.268 120.570 0.077 0.000 2.396 49 I HA 0.119 4.290 4.170 0.001 0.000 0.289 49 I C 1.573 177.912 176.117 0.370 0.000 1.056 49 I CA -0.161 61.161 61.300 0.037 0.000 1.365 49 I CB 0.959 38.911 38.000 -0.081 0.000 1.407 49 I HN 0.572 nan 8.210 nan 0.000 0.509 50 R N 5.548 126.244 120.500 0.326 0.000 2.080 50 R HA 0.028 4.369 4.340 0.001 0.000 0.222 50 R C -0.331 176.256 176.300 0.478 0.000 1.107 50 R CA 1.067 57.449 56.100 0.470 0.000 0.980 50 R CB 0.023 30.639 30.300 0.525 0.000 0.879 50 R HN 0.731 nan 8.270 nan 0.000 0.439 51 Y N -2.904 117.616 120.300 0.366 0.000 2.741 51 Y HA 0.614 5.164 4.550 0.001 0.000 0.339 51 Y C -1.281 174.761 175.900 0.238 0.000 1.226 51 Y CA -1.617 56.514 58.100 0.052 0.000 1.072 51 Y CB 0.936 39.405 38.460 0.015 0.000 1.331 51 Y HN -0.211 nan 8.280 nan 0.000 0.453 52 I N 1.724 122.549 120.570 0.425 0.000 2.569 52 I HA 0.412 4.583 4.170 0.001 0.000 0.290 52 I C -1.146 175.253 176.117 0.471 0.000 1.088 52 I CA -0.676 60.918 61.300 0.490 0.000 1.047 52 I CB 2.342 40.654 38.000 0.521 0.000 1.237 52 I HN 0.690 nan 8.210 nan 0.000 0.421 53 E N 5.183 125.637 120.200 0.424 0.000 2.256 53 E HA 0.599 4.950 4.350 0.001 0.000 0.267 53 E C -1.543 175.095 176.600 0.063 0.000 0.892 53 E CA -0.924 55.589 56.400 0.188 0.000 0.775 53 E CB 3.333 33.151 29.700 0.196 0.000 1.207 53 E HN 0.228 nan 8.360 nan 0.000 0.420 54 L N 2.919 123.935 121.223 -0.345 0.000 2.362 54 L HA 0.484 4.825 4.340 0.001 0.000 0.275 54 L C -1.859 174.756 176.870 -0.426 0.000 0.998 54 L CA -0.391 54.242 54.840 -0.346 0.000 0.820 54 L CB 0.782 42.352 42.059 -0.815 0.000 1.270 54 L HN 0.466 nan 8.230 nan 0.000 0.415 55 Y N 4.263 124.603 120.300 0.066 0.000 2.562 55 Y HA 0.655 5.205 4.550 0.001 0.000 0.343 55 Y C -1.009 175.090 175.900 0.331 0.000 1.025 55 Y CA -0.540 57.662 58.100 0.170 0.000 1.082 55 Y CB 2.072 40.628 38.460 0.160 0.000 1.264 55 Y HN 0.492 nan 8.280 nan 0.000 0.478 56 F N 3.377 123.509 119.950 0.303 0.000 2.562 56 F HA 0.559 5.086 4.527 0.001 0.000 0.319 56 F C -2.144 173.810 175.800 0.257 0.000 1.154 56 F CA -1.549 56.587 58.000 0.226 0.000 0.931 56 F CB 1.179 40.249 39.000 0.117 0.000 1.198 56 F HN 0.331 nan 8.300 nan 0.000 0.444 57 L N 9.322 130.511 121.223 -0.057 0.000 2.295 57 L HA 0.667 5.008 4.340 0.001 0.000 0.281 57 L C -2.609 173.872 176.870 -0.649 0.000 1.018 57 L CA -2.208 52.482 54.840 -0.250 0.000 0.841 57 L CB 0.817 42.917 42.059 0.070 0.000 1.218 57 L HN 0.343 nan 8.230 nan 0.000 0.424 58 P HA 0.041 nan 4.420 nan 0.000 0.269 58 P C -0.834 176.310 177.300 -0.259 0.000 1.209 58 P CA -0.249 62.443 63.100 -0.681 0.000 0.776 58 P CB 0.429 31.895 31.700 -0.390 0.000 0.876 59 E N 1.702 121.829 120.200 -0.121 0.000 2.558 59 E HA 0.109 4.460 4.350 0.001 0.000 0.255 59 E C 1.047 177.614 176.600 -0.055 0.000 0.968 59 E CA 0.874 57.241 56.400 -0.054 0.000 0.939 59 E CB -0.697 29.002 29.700 -0.002 0.000 0.921 59 E HN 0.782 nan 8.360 nan 0.000 0.477 60 G N 3.603 112.366 108.800 -0.060 0.000 2.162 60 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 60 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 60 G C -0.021 174.830 174.900 -0.081 0.000 0.976 60 G CA 0.575 45.639 45.100 -0.059 0.000 0.655 60 G HN 0.605 nan 8.290 nan 0.000 0.533 61 E N -0.655 119.478 120.200 -0.112 0.000 2.239 61 E HA 0.469 4.820 4.350 0.001 0.000 0.261 61 E C 0.437 176.896 176.600 -0.236 0.000 1.016 61 E CA -0.965 55.353 56.400 -0.137 0.000 0.882 61 E CB 0.592 30.230 29.700 -0.103 0.000 1.190 61 E HN 0.094 nan 8.360 nan 0.000 0.415 62 N N 0.107 118.581 118.700 -0.377 0.000 2.282 62 N HA 0.122 4.863 4.740 0.001 0.000 0.185 62 N C -0.686 174.285 175.510 -0.900 0.000 1.099 62 N CA 0.421 53.057 53.050 -0.689 0.000 0.878 62 N CB 0.485 38.369 38.487 -1.005 0.000 0.993 62 N HN 0.261 nan 8.380 nan 0.000 0.481 63 F N 0.103 119.908 119.950 -0.241 0.000 2.507 63 F HA 0.394 4.921 4.527 0.001 0.000 0.325 63 F C 0.328 175.830 175.800 -0.497 0.000 1.116 63 F CA -1.166 56.638 58.000 -0.326 0.000 0.930 63 F CB 1.813 40.618 39.000 -0.324 0.000 1.146 63 F HN -0.353 nan 8.300 nan 0.000 0.447 64 V N 4.444 124.249 119.914 -0.181 0.000 2.732 64 V HA 0.321 4.442 4.120 0.001 0.000 0.297 64 V C -1.109 174.867 176.094 -0.196 0.000 1.060 64 V CA -0.425 61.769 62.300 -0.177 0.000 1.038 64 V CB 1.026 32.804 31.823 -0.075 0.000 1.003 64 V HN 0.639 nan 8.190 nan 0.000 0.481 65 Y N 4.100 124.490 120.300 0.150 0.000 2.352 65 Y HA 0.414 4.965 4.550 0.001 0.000 0.339 65 Y C 0.307 176.299 175.900 0.153 0.000 0.992 65 Y CA -0.430 57.753 58.100 0.139 0.000 1.100 65 Y CB 1.567 40.095 38.460 0.113 0.000 1.192 65 Y HN 0.611 nan 8.280 nan 0.000 0.458 66 Q N 2.225 122.156 119.800 0.217 0.000 2.293 66 Q HA 0.190 4.531 4.340 0.001 0.000 0.263 66 Q C -0.202 175.720 176.000 -0.129 0.000 1.002 66 Q CA -0.157 55.541 55.803 -0.175 0.000 0.910 66 Q CB 1.100 29.704 28.738 -0.223 0.000 1.185 66 Q HN 0.811 nan 8.270 nan 0.000 0.401 67 V N 3.165 122.934 119.914 -0.243 0.000 2.599 67 V HA 0.277 4.397 4.120 0.001 0.000 0.245 67 V C 0.828 176.767 176.094 -0.258 0.000 1.046 67 V CA 1.248 63.421 62.300 -0.212 0.000 1.065 67 V CB 0.390 32.046 31.823 -0.278 0.000 0.703 67 V HN 0.905 nan 8.190 nan 0.000 0.464 68 G N -0.596 107.964 108.800 -0.399 0.000 2.466 68 G HA2 0.585 4.545 3.960 0.001 0.000 0.291 68 G HA3 0.585 4.545 3.960 0.001 0.000 0.291 68 G C -1.601 173.255 174.900 -0.073 0.000 1.460 68 G CA -0.739 44.274 45.100 -0.146 0.000 0.791 68 G HN 0.114 nan 8.290 nan 0.000 0.505 69 R N -0.243 120.366 120.500 0.182 0.000 2.564 69 R HA 0.657 4.997 4.340 0.001 0.000 0.284 69 R C -1.813 174.566 176.300 0.132 0.000 1.031 69 R CA -0.550 55.627 56.100 0.129 0.000 0.904 69 R CB 2.317 32.587 30.300 -0.050 0.000 1.199 69 R HN 0.478 nan 8.270 nan 0.000 0.443 70 V N 3.504 123.460 119.914 0.069 0.000 2.487 70 V HA 0.382 4.503 4.120 0.001 0.000 0.298 70 V C -0.571 175.251 176.094 -0.453 0.000 1.028 70 V CA -0.791 61.395 62.300 -0.191 0.000 0.860 70 V CB 1.799 33.460 31.823 -0.270 0.000 0.991 70 V HN 0.789 nan 8.190 nan 0.000 0.427 71 E N 3.993 123.969 120.200 -0.374 0.000 2.166 71 E HA 0.531 4.881 4.350 0.001 0.000 0.275 71 E C -1.470 174.929 176.600 -0.335 0.000 0.941 71 E CA -0.406 55.810 56.400 -0.307 0.000 0.784 71 E CB 1.940 31.600 29.700 -0.066 0.000 1.115 71 E HN 0.581 nan 8.360 nan 0.000 0.399 72 F N 1.552 121.617 119.950 0.191 0.000 2.334 72 F HA 0.177 4.704 4.527 0.001 0.000 0.367 72 F C 1.393 177.247 175.800 0.089 0.000 1.115 72 F CA -0.615 57.457 58.000 0.119 0.000 1.116 72 F CB 1.169 40.280 39.000 0.185 0.000 1.230 72 F HN 0.449 nan 8.300 nan 0.000 0.484 73 T N -0.860 113.729 114.554 0.058 0.000 3.023 73 T HA 0.463 4.814 4.350 0.001 0.000 0.253 73 T C 0.492 175.009 174.700 -0.304 0.000 1.038 73 T CA -0.094 61.987 62.100 -0.032 0.000 0.962 73 T CB 0.313 69.188 68.868 0.012 0.000 1.018 73 T HN 0.459 nan 8.240 nan 0.000 0.521 74 A N 1.280 123.791 122.820 -0.515 0.000 2.288 74 A HA 0.675 4.995 4.320 0.001 0.000 0.320 74 A C -0.705 176.363 177.584 -0.861 0.000 1.217 74 A CA -0.764 50.965 52.037 -0.513 0.000 0.840 74 A CB 0.313 19.134 19.000 -0.298 0.000 1.179 74 A HN 0.617 nan 8.150 nan 0.000 0.504 75 H N 1.448 120.388 119.070 -0.216 0.000 2.676 75 H HA 0.409 4.966 4.556 0.001 0.000 0.238 75 H C 1.174 176.339 175.328 -0.271 0.000 1.276 75 H CA 0.420 56.372 56.048 -0.159 0.000 0.983 75 H CB 0.810 30.447 29.762 -0.209 0.000 2.000 75 H HN 1.244 nan 8.280 nan 0.000 0.584 76 G N 0.957 109.307 108.800 -0.750 0.000 2.205 76 G HA2 -0.348 3.612 3.960 0.001 0.000 0.261 76 G HA3 -0.348 3.612 3.960 0.001 0.000 0.261 76 G C 0.503 175.290 174.900 -0.189 0.000 0.980 76 G CA 0.352 45.066 45.100 -0.643 0.000 0.632 76 G HN 0.544 nan 8.290 nan 0.000 0.533 77 E N 0.957 121.096 120.200 -0.101 0.000 2.392 77 E HA 0.498 4.848 4.350 0.001 0.000 0.264 77 E C 0.181 176.753 176.600 -0.046 0.000 1.024 77 E CA 0.590 56.975 56.400 -0.026 0.000 0.903 77 E CB 1.443 31.152 29.700 0.016 0.000 0.963 77 E HN 1.269 nan 8.360 nan 0.000 0.432 78 S N 0.131 115.821 115.700 -0.016 0.000 2.611 78 S HA 0.194 4.664 4.470 0.001 0.000 0.268 78 S C 0.732 175.332 174.600 -0.000 0.000 1.156 78 S CA -0.308 57.882 58.200 -0.017 0.000 0.817 78 S CB 0.713 63.899 63.200 -0.024 0.000 1.122 78 S HN 0.652 nan 8.310 nan 0.000 0.466 79 V N -0.186 119.727 119.914 -0.000 0.000 3.026 79 V HA 0.046 4.166 4.120 0.001 0.000 0.265 79 V C 1.218 177.318 176.094 0.009 0.000 1.121 79 V CA 1.669 63.972 62.300 0.006 0.000 1.142 79 V CB -1.238 30.587 31.823 0.004 0.000 0.730 79 V HN 0.764 nan 8.190 nan 0.000 0.503 80 N N 1.366 120.071 118.700 0.009 0.000 2.322 80 N HA 0.392 5.132 4.740 0.001 0.000 0.194 80 N C 0.827 176.349 175.510 0.020 0.000 1.126 80 N CA 1.084 54.142 53.050 0.013 0.000 0.845 80 N CB 0.878 39.372 38.487 0.012 0.000 0.976 80 N HN 0.838 nan 8.380 nan 0.000 0.475 81 G N 0.946 109.759 108.800 0.022 0.000 2.479 81 G HA2 -0.126 3.835 3.960 0.001 0.000 0.686 81 G HA3 -0.126 3.835 3.960 0.001 0.000 0.686 81 G C -3.172 171.752 174.900 0.039 0.000 1.295 81 G CA -1.122 43.997 45.100 0.031 0.000 0.922 81 G HN -0.092 nan 8.290 nan 0.000 0.582 82 P HA 0.225 nan 4.420 nan 0.000 0.269 82 P C 0.368 177.722 177.300 0.089 0.000 1.209 82 P CA 0.486 63.630 63.100 0.074 0.000 0.776 82 P CB 0.026 31.776 31.700 0.084 0.000 0.876 83 N N -0.541 118.230 118.700 0.118 0.000 2.735 83 N HA -0.176 4.564 4.740 0.001 0.000 0.248 83 N C 0.408 176.004 175.510 0.142 0.000 1.083 83 N CA 1.294 54.456 53.050 0.187 0.000 0.703 83 N CB -1.992 36.614 38.487 0.198 0.000 1.005 83 N HN 0.645 nan 8.380 nan 0.000 0.550 84 T N -5.904 108.691 114.554 0.067 0.000 2.975 84 T HA 0.124 4.474 4.350 0.001 0.000 0.257 84 T C 1.677 176.386 174.700 0.014 0.000 1.003 84 T CA 0.324 62.453 62.100 0.049 0.000 0.932 84 T CB 0.135 69.023 68.868 0.032 0.000 1.087 84 T HN 0.265 nan 8.240 nan 0.000 0.512 85 S N 2.052 117.724 115.700 -0.048 0.000 2.423 85 S HA -0.057 4.413 4.470 0.001 0.000 0.231 85 S C 1.118 175.674 174.600 -0.073 0.000 1.014 85 S CA 1.229 59.376 58.200 -0.088 0.000 0.965 85 S CB -0.791 62.310 63.200 -0.164 0.000 0.785 85 S HN 0.521 nan 8.310 nan 0.000 0.495 86 D N -0.703 119.677 120.400 -0.034 0.000 2.981 86 D HA -0.141 4.499 4.640 0.001 0.000 0.223 86 D C -1.014 175.293 176.300 0.011 0.000 1.151 86 D CA 0.870 54.930 54.000 0.100 0.000 0.827 86 D CB -1.671 39.176 40.800 0.079 0.000 1.101 86 D HN 0.382 nan 8.370 nan 0.000 0.426 87 V N 1.729 121.483 119.914 -0.266 0.000 2.409 87 V HA 0.541 4.662 4.120 0.001 0.000 0.290 87 V C -0.507 175.284 176.094 -0.505 0.000 1.017 87 V CA -0.629 61.530 62.300 -0.235 0.000 0.841 87 V CB 1.184 32.892 31.823 -0.192 0.000 1.003 87 V HN 0.100 nan 8.190 nan 0.000 0.426 88 Y N 1.380 121.645 120.300 -0.059 0.000 2.406 88 Y HA 0.545 5.096 4.550 0.001 0.000 0.340 88 Y C 0.545 176.391 175.900 -0.090 0.000 0.975 88 Y CA -0.787 57.265 58.100 -0.080 0.000 1.056 88 Y CB 2.404 40.844 38.460 -0.033 0.000 1.210 88 Y HN 0.475 nan 8.280 nan 0.000 0.448 89 T N 3.766 118.314 114.554 -0.009 0.000 2.733 89 T HA 0.219 4.570 4.350 0.001 0.000 0.294 89 T C -0.221 174.468 174.700 -0.019 0.000 0.956 89 T CA -0.856 61.249 62.100 0.010 0.000 0.987 89 T CB 0.331 69.227 68.868 0.048 0.000 0.920 89 T HN 0.355 nan 8.240 nan 0.000 0.470 90 E N 4.471 124.623 120.200 -0.081 0.000 2.373 90 E HA 0.134 4.485 4.350 0.001 0.000 0.267 90 E C -1.948 174.295 176.600 -0.594 0.000 1.032 90 E CA -2.448 53.826 56.400 -0.211 0.000 0.889 90 E CB 0.730 30.346 29.700 -0.139 0.000 0.984 90 E HN 0.346 nan 8.360 nan 0.000 0.425 91 P HA 0.210 nan 4.420 nan 0.000 0.226 91 P C -0.433 176.485 177.300 -0.638 0.000 1.783 91 P CA 0.281 62.586 63.100 -1.325 0.000 0.980 91 P CB -0.397 30.911 31.700 -0.654 0.000 1.967 92 I N 1.084 121.385 120.570 -0.448 0.000 2.447 92 I HA 0.560 4.731 4.170 0.001 0.000 0.287 92 I C -0.035 176.175 176.117 0.155 0.000 1.023 92 I CA -0.977 60.287 61.300 -0.061 0.000 1.083 92 I CB 2.264 40.231 38.000 -0.056 0.000 1.245 92 I HN 0.072 nan 8.210 nan 0.000 0.434 93 A N 5.970 128.919 122.820 0.215 0.000 2.342 93 A HA 0.725 5.046 4.320 0.001 0.000 0.323 93 A C -1.771 175.812 177.584 -0.000 0.000 1.125 93 A CA -0.411 51.686 52.037 0.100 0.000 0.785 93 A CB 1.217 20.303 19.000 0.143 0.000 1.221 93 A HN 0.623 nan 8.150 nan 0.000 0.463 94 Y N 1.446 121.526 120.300 -0.367 0.000 2.391 94 Y HA 0.717 5.267 4.550 0.001 0.000 0.341 94 Y C -1.704 173.929 175.900 -0.446 0.000 0.965 94 Y CA -1.447 56.511 58.100 -0.236 0.000 1.067 94 Y CB 1.473 39.867 38.460 -0.111 0.000 1.199 94 Y HN 0.564 nan 8.280 nan 0.000 0.450 95 F N 4.583 124.258 119.950 -0.460 0.000 2.556 95 F HA 0.626 5.153 4.527 0.001 0.000 0.314 95 F C -0.989 174.513 175.800 -0.496 0.000 1.106 95 F CA -1.222 56.578 58.000 -0.332 0.000 0.911 95 F CB 1.978 40.873 39.000 -0.175 0.000 1.190 95 F HN 0.115 nan 8.300 nan 0.000 0.448 96 V N 4.625 124.465 119.914 -0.124 0.000 2.334 96 V HA 0.404 4.525 4.120 0.001 0.000 0.281 96 V C -0.854 175.205 176.094 -0.058 0.000 1.016 96 V CA -0.565 61.658 62.300 -0.128 0.000 0.832 96 V CB 1.406 33.198 31.823 -0.052 0.000 0.999 96 V HN 0.520 nan 8.190 nan 0.000 0.439 97 L N 5.254 126.422 121.223 -0.092 0.000 2.317 97 L HA 0.610 4.951 4.340 0.001 0.000 0.281 97 L C -0.232 176.578 176.870 -0.099 0.000 1.024 97 L CA -0.359 54.415 54.840 -0.110 0.000 0.810 97 L CB 1.506 43.448 42.059 -0.194 0.000 1.240 97 L HN 0.606 nan 8.230 nan 0.000 0.427 98 K N 3.157 123.511 120.400 -0.077 0.000 2.334 98 K HA 0.635 4.956 4.320 0.001 0.000 0.265 98 K C -1.073 175.493 176.600 -0.057 0.000 1.039 98 K CA -0.172 56.081 56.287 -0.056 0.000 0.920 98 K CB 0.772 33.251 32.500 -0.035 0.000 1.160 98 K HN 0.785 nan 8.250 nan 0.000 0.451 99 T N 2.192 116.710 114.554 -0.059 0.000 2.886 99 T HA 0.268 4.618 4.350 0.001 0.000 0.330 99 T C -0.550 174.140 174.700 -0.017 0.000 1.488 99 T CA -0.650 61.433 62.100 -0.028 0.000 1.054 99 T CB 1.170 70.022 68.868 -0.026 0.000 1.348 99 T HN 0.629 nan 8.240 nan 0.000 0.489 100 K N 0.914 121.327 120.400 0.022 0.000 2.374 100 K HA 0.278 4.599 4.320 0.001 0.000 0.202 100 K C 0.493 177.126 176.600 0.055 0.000 1.040 100 K CA -0.175 56.127 56.287 0.025 0.000 1.085 100 K CB 0.540 33.055 32.500 0.025 0.000 0.873 100 K HN 0.357 nan 8.250 nan 0.000 0.539 101 K N 1.467 121.932 120.400 0.108 0.000 2.120 101 K HA 0.177 4.498 4.320 0.001 0.000 0.245 101 K C 0.018 176.748 176.600 0.217 0.000 1.024 101 K CA 0.183 56.578 56.287 0.180 0.000 0.906 101 K CB 0.648 33.314 32.500 0.277 0.000 1.051 101 K HN -0.119 nan 8.250 nan 0.000 0.491 102 K N -0.336 120.200 120.400 0.226 0.000 2.352 102 K HA 0.653 4.973 4.320 0.001 0.000 0.240 102 K C -0.126 176.645 176.600 0.286 0.000 1.017 102 K CA -0.957 55.451 56.287 0.202 0.000 0.851 102 K CB 2.095 34.653 32.500 0.097 0.000 1.261 102 K HN 0.832 nan 8.250 nan 0.000 0.451 103 G N 0.635 109.600 108.800 0.275 0.000 2.455 103 G HA2 0.106 4.066 3.960 0.001 0.000 0.223 103 G HA3 0.106 4.066 3.960 0.001 0.000 0.223 103 G C -1.764 173.242 174.900 0.177 0.000 1.226 103 G CA -0.715 44.495 45.100 0.184 0.000 0.948 103 G HN 0.343 nan 8.290 nan 0.000 0.478 104 K N 0.092 120.558 120.400 0.110 0.000 2.292 104 K HA 0.728 5.049 4.320 0.001 0.000 0.257 104 K C -0.791 175.808 176.600 -0.002 0.000 0.940 104 K CA -0.521 55.725 56.287 -0.069 0.000 0.811 104 K CB 1.595 33.918 32.500 -0.295 0.000 1.120 104 K HN 0.348 nan 8.250 nan 0.000 0.428 105 L N 4.722 125.882 121.223 -0.105 0.000 2.295 105 L HA 0.451 4.791 4.340 0.001 0.000 0.285 105 L C -1.104 175.690 176.870 -0.126 0.000 1.035 105 L CA -0.853 53.986 54.840 -0.002 0.000 0.806 105 L CB 0.701 42.740 42.059 -0.035 0.000 1.214 105 L HN 0.582 nan 8.230 nan 0.000 0.426 106 Y N 1.598 122.009 120.300 0.185 0.000 2.446 106 Y HA 0.709 5.259 4.550 0.001 0.000 0.345 106 Y C 0.172 176.210 175.900 0.230 0.000 0.984 106 Y CA -0.850 57.358 58.100 0.179 0.000 1.058 106 Y CB 2.036 40.582 38.460 0.143 0.000 1.220 106 Y HN 0.539 nan 8.280 nan 0.000 0.455 107 A N 2.977 126.017 122.820 0.365 0.000 2.355 107 A HA 0.804 5.124 4.320 0.001 0.000 0.317 107 A C -1.944 175.848 177.584 0.345 0.000 1.094 107 A CA -0.659 51.578 52.037 0.332 0.000 0.764 107 A CB 1.216 20.377 19.000 0.269 0.000 1.230 107 A HN 0.630 nan 8.150 nan 0.000 0.448 108 L N 1.402 122.857 121.223 0.387 0.000 2.362 108 L HA 0.743 5.083 4.340 0.001 0.000 0.275 108 L C -0.078 177.022 176.870 0.382 0.000 0.998 108 L CA 0.199 55.261 54.840 0.370 0.000 0.820 108 L CB 1.968 44.274 42.059 0.411 0.000 1.270 108 L HN 0.651 nan 8.230 nan 0.000 0.415 109 S N 3.046 118.938 115.700 0.321 0.000 2.542 109 S HA 0.669 5.139 4.470 0.001 0.000 0.293 109 S C -1.850 172.861 174.600 0.185 0.000 1.089 109 S CA -0.338 57.998 58.200 0.226 0.000 0.961 109 S CB 1.036 64.377 63.200 0.235 0.000 1.062 109 S HN 0.460 nan 8.310 nan 0.000 0.483 110 Y N 2.695 122.839 120.300 -0.261 0.000 2.346 110 Y HA 0.546 5.097 4.550 0.001 0.000 0.332 110 Y C -0.432 175.419 175.900 -0.080 0.000 0.985 110 Y CA -1.013 56.960 58.100 -0.212 0.000 1.112 110 Y CB 0.982 39.092 38.460 -0.585 0.000 1.170 110 Y HN 0.786 nan 8.280 nan 0.000 0.447 111 C N 7.682 126.729 119.300 -0.421 0.000 2.350 111 C HA 0.278 4.738 4.460 0.001 0.000 0.348 111 C C 1.431 175.983 174.990 -0.730 0.000 1.260 111 C CA -0.235 58.590 59.018 -0.322 0.000 1.966 111 C CB -0.223 27.573 27.740 0.092 0.000 2.380 111 C HN 1.035 nan 8.230 nan 0.000 0.535 112 N N 4.302 122.697 118.700 -0.508 0.000 2.348 112 N HA -0.177 4.563 4.740 0.001 0.000 0.185 112 N C 0.985 176.298 175.510 -0.329 0.000 1.019 112 N CA 2.326 55.104 53.050 -0.453 0.000 0.880 112 N CB -0.368 37.887 38.487 -0.386 0.000 0.965 112 N HN 0.923 nan 8.380 nan 0.000 0.437 113 I N -4.987 115.383 120.570 -0.333 0.000 4.327 113 I HA 0.313 4.483 4.170 0.001 0.000 0.331 113 I C 0.268 176.216 176.117 -0.283 0.000 1.348 113 I CA -0.369 60.727 61.300 -0.340 0.000 1.152 113 I CB -0.068 37.622 38.000 -0.516 0.000 1.151 113 I HN -0.120 nan 8.210 nan 0.000 0.410 114 H N 1.906 120.978 119.070 0.003 0.000 2.486 114 H HA 0.534 5.090 4.556 0.001 0.000 0.284 114 H C 1.223 176.642 175.328 0.152 0.000 1.103 114 H CA 0.135 56.263 56.048 0.135 0.000 1.089 114 H CB 0.531 30.375 29.762 0.136 0.000 1.603 114 H HN 0.521 nan 8.280 nan 0.000 0.557 115 G N 0.978 109.835 108.800 0.095 0.000 2.641 115 G HA2 -0.314 3.647 3.960 0.001 0.000 0.254 115 G HA3 -0.314 3.647 3.960 0.001 0.000 0.254 115 G C -0.416 174.591 174.900 0.179 0.000 1.315 115 G CA -0.525 44.653 45.100 0.130 0.000 0.907 115 G HN 0.210 nan 8.290 nan 0.000 0.572 116 L N -0.760 120.516 121.223 0.089 0.000 2.334 116 L HA 0.688 5.028 4.340 0.001 0.000 0.277 116 L C -0.218 176.464 176.870 -0.313 0.000 1.075 116 L CA -0.462 54.434 54.840 0.094 0.000 0.804 116 L CB 1.199 43.322 42.059 0.107 0.000 1.174 116 L HN 0.582 nan 8.230 nan 0.000 0.438 117 W N 1.316 122.663 121.300 0.079 0.000 2.936 117 W HA 0.547 5.208 4.660 0.001 0.000 0.338 117 W C -0.467 176.112 176.519 0.099 0.000 1.121 117 W CA -0.489 56.894 57.345 0.064 0.000 1.209 117 W CB 1.622 31.107 29.460 0.041 0.000 1.420 117 W HN 0.433 nan 8.180 nan 0.000 0.516 118 E N 1.456 121.822 120.200 0.277 0.000 2.416 118 E HA 0.762 5.112 4.350 0.001 0.000 0.273 118 E C -1.416 175.323 176.600 0.232 0.000 0.935 118 E CA -1.020 55.520 56.400 0.232 0.000 0.784 118 E CB 2.589 32.381 29.700 0.153 0.000 1.301 118 E HN 0.243 nan 8.360 nan 0.000 0.454 119 N N -0.131 118.703 118.700 0.224 0.000 2.961 119 N HA 0.265 5.005 4.740 0.001 0.000 0.245 119 N C -2.135 173.483 175.510 0.179 0.000 1.404 119 N CA -0.465 52.696 53.050 0.185 0.000 0.880 119 N CB 2.062 40.649 38.487 0.166 0.000 1.461 119 N HN 0.750 nan 8.380 nan 0.000 0.510 120 E N -0.235 120.029 120.200 0.107 0.000 2.412 120 E HA 0.677 5.028 4.350 0.001 0.000 0.279 120 E C -1.690 174.907 176.600 -0.005 0.000 0.984 120 E CA -0.866 55.536 56.400 0.003 0.000 0.788 120 E CB 2.140 31.768 29.700 -0.120 0.000 1.277 120 E HN 0.222 nan 8.360 nan 0.000 0.455 121 V N 0.551 120.442 119.914 -0.038 0.000 3.114 121 V HA 0.481 4.602 4.120 0.001 0.000 0.308 121 V C -1.160 174.934 176.094 -0.001 0.000 1.168 121 V CA -0.385 61.933 62.300 0.030 0.000 1.015 121 V CB 2.624 34.524 31.823 0.128 0.000 1.050 121 V HN 0.887 nan 8.190 nan 0.000 0.433 122 T N 5.021 119.607 114.554 0.054 0.000 2.771 122 T HA 0.442 4.792 4.350 0.001 0.000 0.291 122 T C -0.576 174.165 174.700 0.068 0.000 0.954 122 T CA 0.050 62.174 62.100 0.040 0.000 1.045 122 T CB 0.783 69.681 68.868 0.050 0.000 0.917 122 T HN 0.528 nan 8.240 nan 0.000 0.484 123 L N 6.098 127.297 121.223 -0.040 0.000 2.261 123 L HA 0.408 4.748 4.340 0.001 0.000 0.289 123 L C 0.350 177.192 176.870 -0.046 0.000 1.059 123 L CA -0.160 54.535 54.840 -0.241 0.000 0.816 123 L CB -0.133 41.717 42.059 -0.350 0.000 1.191 123 L HN 0.693 nan 8.230 nan 0.000 0.431 124 E N 0.000 120.232 120.200 0.053 0.000 2.725 124 E HA 0.000 4.351 4.350 0.001 0.000 0.291 124 E CA 0.000 56.447 56.400 0.079 0.000 0.976 124 E CB 0.000 29.765 29.700 0.109 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440