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 3i7u_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKEFSAGGV LFKDGEVLLI KTPSNVWSFP KGNIEPGEKP EETAVREVWE DATA SEQUENCE ETGVKGEILD YIGEIHYWYT LKGERIFKTV KYYLMKYKEG EPRPSWEVKD DATA SEQUENCE AKFFPIKEAK KLLKYKGDKE IFEKALKLKE KFKL 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1 M CB 0.000 32.697 32.600 0.163 0.000 1.302 2 K N 2.230 122.676 120.400 0.077 0.000 2.555 2 K HA 0.618 4.938 4.320 -0.000 0.000 0.279 2 K C -1.783 174.781 176.600 -0.059 0.000 0.986 2 K CA -0.906 55.386 56.287 0.009 0.000 0.880 2 K CB 2.619 35.112 32.500 -0.012 0.000 1.474 2 K HN 0.622 nan 8.250 nan 0.000 0.433 3 K N 1.255 121.592 120.400 -0.105 0.000 2.156 3 K HA 0.292 4.612 4.320 -0.000 0.000 0.250 3 K C -1.144 175.244 176.600 -0.354 0.000 0.955 3 K CA -0.671 55.456 56.287 -0.267 0.000 0.855 3 K CB 1.914 34.246 32.500 -0.280 0.000 1.101 3 K HN 0.471 nan 8.250 nan 0.000 0.434 4 E N 2.144 122.009 120.200 -0.558 0.000 2.272 4 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 4 E C -1.602 174.599 176.600 -0.664 0.000 0.877 4 E CA -0.647 55.504 56.400 -0.417 0.000 0.755 4 E CB 0.966 30.548 29.700 -0.197 0.000 1.192 4 E HN 0.263 nan 8.360 nan 0.000 0.422 5 F N 1.583 121.483 119.950 -0.084 0.000 2.507 5 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 5 F C -0.036 175.716 175.800 -0.081 0.000 1.116 5 F CA -0.376 57.570 58.000 -0.091 0.000 0.930 5 F CB 2.350 41.318 39.000 -0.054 0.000 1.146 5 F HN 0.244 nan 8.300 nan 0.000 0.447 6 S N 1.166 116.912 115.700 0.075 0.000 2.618 6 S HA 0.963 5.433 4.470 -0.000 0.000 0.277 6 S C -1.246 173.336 174.600 -0.029 0.000 1.138 6 S CA -0.838 57.362 58.200 0.000 0.000 0.844 6 S CB 2.246 65.403 63.200 -0.071 0.000 1.127 6 S HN 0.803 nan 8.310 nan 0.000 0.474 7 A N 0.275 123.070 122.820 -0.043 0.000 2.594 7 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 7 A C -0.275 177.276 177.584 -0.054 0.000 1.071 7 A CA -0.263 51.749 52.037 -0.041 0.000 0.685 7 A CB 1.528 20.597 19.000 0.114 0.000 1.285 7 A HN 1.224 nan 8.150 nan 0.000 0.405 8 G N -1.001 107.753 108.800 -0.077 0.000 2.706 8 G HA2 0.828 4.788 3.960 -0.000 0.000 0.307 8 G HA3 0.828 4.788 3.960 -0.000 0.000 0.307 8 G C -0.395 174.618 174.900 0.189 0.000 1.307 8 G CA 0.013 45.142 45.100 0.047 0.000 0.790 8 G HN 1.747 nan 8.290 nan 0.000 0.503 9 G N -1.887 107.040 108.800 0.212 0.000 2.690 9 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 9 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 9 G C -1.727 173.183 174.900 0.018 0.000 1.403 9 G CA -0.453 44.751 45.100 0.172 0.000 0.864 9 G HN 1.037 nan 8.290 nan 0.000 0.480 10 V N 1.488 121.337 119.914 -0.108 0.000 2.275 10 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 10 V C -0.059 175.956 176.094 -0.132 0.000 1.028 10 V CA -0.501 61.612 62.300 -0.312 0.000 0.810 10 V CB 0.789 32.385 31.823 -0.378 0.000 1.043 10 V HN 0.621 nan 8.190 nan 0.000 0.453 11 L N 5.370 126.519 121.223 -0.125 0.000 2.307 11 L HA 0.699 5.038 4.340 -0.000 0.000 0.284 11 L C -1.187 175.663 176.870 -0.033 0.000 1.023 11 L CA -0.252 54.610 54.840 0.038 0.000 0.810 11 L CB 1.294 43.446 42.059 0.153 0.000 1.231 11 L HN 0.422 nan 8.230 nan 0.000 0.423 12 F N 4.212 124.337 119.950 0.291 0.000 2.469 12 F HA 0.526 5.053 4.527 -0.000 0.000 0.332 12 F C -0.080 175.850 175.800 0.217 0.000 1.103 12 F CA -0.602 57.566 58.000 0.279 0.000 0.979 12 F CB 1.732 40.839 39.000 0.178 0.000 1.137 12 F HN 0.301 nan 8.300 nan 0.000 0.463 13 K N 2.651 123.179 120.400 0.214 0.000 2.578 13 K HA 0.245 4.565 4.320 -0.000 0.000 0.250 13 K C -1.067 175.417 176.600 -0.195 0.000 0.955 13 K CA -0.476 55.702 56.287 -0.181 0.000 0.825 13 K CB 0.890 32.794 32.500 -0.995 0.000 1.151 13 K HN 0.679 nan 8.250 nan 0.000 0.432 14 D N 3.495 123.843 120.400 -0.087 0.000 2.751 14 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 14 D C 0.674 176.976 176.300 0.003 0.000 1.149 14 D CA 1.893 55.854 54.000 -0.065 0.000 0.682 14 D CB -1.136 39.577 40.800 -0.145 0.000 1.068 14 D HN 1.112 nan 8.370 nan 0.000 0.429 15 G N -0.690 108.166 108.800 0.093 0.000 2.176 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 15 G C 0.111 175.187 174.900 0.293 0.000 0.979 15 G CA 0.563 45.753 45.100 0.149 0.000 0.641 15 G HN 0.504 nan 8.290 nan 0.000 0.530 16 E N -0.575 119.785 120.200 0.267 0.000 2.227 16 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 16 E C -0.574 176.287 176.600 0.436 0.000 0.990 16 E CA -0.716 55.874 56.400 0.316 0.000 0.856 16 E CB 2.878 32.677 29.700 0.166 0.000 1.159 16 E HN 0.263 nan 8.360 nan 0.000 0.401 17 V N 2.674 122.788 119.914 0.333 0.000 2.581 17 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 17 V C -1.018 175.124 176.094 0.081 0.000 1.041 17 V CA -0.847 61.478 62.300 0.041 0.000 0.907 17 V CB 1.602 33.350 31.823 -0.125 0.000 0.994 17 V HN 0.467 nan 8.190 nan 0.000 0.442 18 L N 7.618 128.774 121.223 -0.112 0.000 2.315 18 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 18 L C -0.699 176.107 176.870 -0.105 0.000 1.089 18 L CA 0.658 55.243 54.840 -0.424 0.000 0.833 18 L CB 0.168 41.906 42.059 -0.534 0.000 1.170 18 L HN 0.604 nan 8.230 nan 0.000 0.442 19 L N 5.638 126.843 121.223 -0.029 0.000 2.319 19 L HA 0.653 4.993 4.340 -0.000 0.000 0.267 19 L C -0.521 176.517 176.870 0.280 0.000 1.011 19 L CA -1.118 53.792 54.840 0.117 0.000 0.818 19 L CB 1.955 44.096 42.059 0.136 0.000 1.316 19 L HN 0.602 nan 8.230 nan 0.000 0.432 20 I N -1.146 119.569 120.570 0.241 0.000 2.846 20 I HA 0.558 4.728 4.170 -0.000 0.000 0.307 20 I C -0.663 175.397 176.117 -0.094 0.000 1.053 20 I CA -0.894 60.480 61.300 0.122 0.000 1.050 20 I CB 1.680 39.676 38.000 -0.007 0.000 1.239 20 I HN 0.407 nan 8.210 nan 0.000 0.439 21 K N 2.321 122.438 120.400 -0.470 0.000 2.265 21 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 21 K C -0.228 176.111 176.600 -0.434 0.000 0.994 21 K CA -0.421 55.365 56.287 -0.835 0.000 0.860 21 K CB 0.953 32.672 32.500 -1.301 0.000 1.099 21 K HN 0.981 nan 8.250 nan 0.000 0.448 22 T N 1.251 115.608 114.554 -0.329 0.000 2.766 22 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 22 T C -1.823 172.760 174.700 -0.194 0.000 1.024 22 T CA -1.397 60.582 62.100 -0.202 0.000 1.018 22 T CB 0.850 69.653 68.868 -0.109 0.000 1.002 22 T HN 0.361 nan 8.240 nan 0.000 0.532 23 P HA 0.015 nan 4.420 nan 0.000 0.221 23 P C 1.165 178.406 177.300 -0.098 0.000 1.145 23 P CA 0.739 63.773 63.100 -0.109 0.000 0.795 23 P CB -0.014 31.640 31.700 -0.077 0.000 0.775 24 S N -1.307 114.338 115.700 -0.092 0.000 2.650 24 S HA 0.048 4.518 4.470 -0.000 0.000 0.219 24 S C 0.481 175.012 174.600 -0.116 0.000 0.960 24 S CA 0.039 58.195 58.200 -0.073 0.000 0.925 24 S CB -1.139 62.047 63.200 -0.023 0.000 0.775 24 S HN 0.158 nan 8.310 nan 0.000 0.525 25 N N 0.381 118.976 118.700 -0.176 0.000 2.776 25 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 25 N C -1.172 174.162 175.510 -0.294 0.000 1.111 25 N CA 0.420 53.327 53.050 -0.240 0.000 0.711 25 N CB -1.320 37.070 38.487 -0.161 0.000 1.065 25 N HN 0.174 nan 8.380 nan 0.000 0.556 26 V N 0.285 120.014 119.914 -0.307 0.000 2.555 26 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 26 V C 0.253 176.137 176.094 -0.351 0.000 1.038 26 V CA -0.744 61.376 62.300 -0.300 0.000 0.887 26 V CB 1.173 32.834 31.823 -0.270 0.000 0.991 26 V HN 0.206 nan 8.190 nan 0.000 0.434 27 W N 2.947 124.108 121.300 -0.232 0.000 2.266 27 W HA 0.599 5.259 4.660 -0.000 0.000 0.317 27 W C 0.814 177.144 176.519 -0.316 0.000 1.310 27 W CA 0.705 57.892 57.345 -0.264 0.000 1.207 27 W CB 1.265 30.510 29.460 -0.358 0.000 1.199 27 W HN 0.649 nan 8.180 nan 0.000 0.544 28 S N 1.981 117.628 115.700 -0.088 0.000 2.843 28 S HA 0.650 5.120 4.470 -0.000 0.000 0.301 28 S C -1.515 172.888 174.600 -0.328 0.000 1.206 28 S CA -0.812 57.231 58.200 -0.262 0.000 0.875 28 S CB 0.147 63.327 63.200 -0.034 0.000 1.248 28 S HN 0.103 nan 8.310 nan 0.000 0.555 29 F N 2.751 122.726 119.950 0.040 0.000 2.397 29 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 29 F C -1.887 173.966 175.800 0.088 0.000 1.090 29 F CA -2.050 55.983 58.000 0.054 0.000 1.065 29 F CB 0.778 39.828 39.000 0.085 0.000 1.184 29 F HN 0.263 nan 8.300 nan 0.000 0.499 30 P HA 0.221 nan 4.420 nan 0.000 0.276 30 P C -1.243 176.150 177.300 0.155 0.000 1.230 30 P CA -0.295 62.891 63.100 0.142 0.000 0.776 30 P CB 1.064 32.820 31.700 0.094 0.000 0.888 31 K N 1.156 121.603 120.400 0.079 0.000 2.658 31 K HA 0.820 5.140 4.320 -0.000 0.000 0.293 31 K C -1.194 175.403 176.600 -0.006 0.000 1.026 31 K CA -1.061 55.248 56.287 0.037 0.000 0.871 31 K CB 1.213 33.726 32.500 0.021 0.000 1.524 31 K HN 0.534 nan 8.250 nan 0.000 0.400 32 G N 0.285 109.076 108.800 -0.015 0.000 2.559 32 G HA2 0.308 4.268 3.960 -0.000 0.000 0.291 32 G HA3 0.308 4.268 3.960 -0.000 0.000 0.291 32 G C -1.753 173.146 174.900 -0.002 0.000 1.424 32 G CA -1.168 43.922 45.100 -0.017 0.000 0.786 32 G HN 0.614 nan 8.290 nan 0.000 0.485 33 N N -0.264 118.443 118.700 0.012 0.000 2.518 33 N HA 0.234 4.974 4.740 -0.000 0.000 0.266 33 N C 0.545 176.084 175.510 0.049 0.000 1.196 33 N CA -0.359 52.712 53.050 0.036 0.000 0.947 33 N CB 1.787 40.302 38.487 0.046 0.000 1.098 33 N HN 0.514 nan 8.380 nan 0.000 0.450 34 I N 1.146 121.758 120.570 0.070 0.000 2.892 34 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 34 I C 0.237 176.384 176.117 0.049 0.000 1.205 34 I CA 0.320 61.654 61.300 0.057 0.000 1.409 34 I CB 0.438 38.484 38.000 0.076 0.000 1.367 34 I HN 0.522 nan 8.210 nan 0.000 0.597 35 E N 6.501 126.719 120.200 0.029 0.000 2.264 35 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 35 E C -2.382 174.227 176.600 0.015 0.000 0.961 35 E CA -1.887 54.531 56.400 0.029 0.000 0.834 35 E CB 0.925 30.642 29.700 0.029 0.000 1.230 35 E HN 0.415 nan 8.360 nan 0.000 0.412 36 P HA 0.029 nan 4.420 nan 0.000 0.263 36 P C 0.490 177.784 177.300 -0.010 0.000 1.195 36 P CA 1.178 64.281 63.100 0.005 0.000 0.762 36 P CB 0.227 31.933 31.700 0.010 0.000 0.799 37 G N 2.205 110.991 108.800 -0.023 0.000 2.205 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 37 G C 0.072 174.943 174.900 -0.048 0.000 0.980 37 G CA -0.259 44.820 45.100 -0.035 0.000 0.632 37 G HN 0.551 nan 8.290 nan 0.000 0.533 38 E N 0.797 120.968 120.200 -0.049 0.000 2.366 38 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 38 E C 0.320 176.869 176.600 -0.085 0.000 1.051 38 E CA -0.192 56.172 56.400 -0.060 0.000 0.884 38 E CB 0.830 30.502 29.700 -0.047 0.000 1.006 38 E HN 0.339 nan 8.360 nan 0.000 0.417 39 K N 2.670 123.016 120.400 -0.090 0.000 2.098 39 K HA 0.126 4.446 4.320 -0.000 0.000 0.257 39 K C -1.577 174.961 176.600 -0.104 0.000 0.999 39 K CA -1.717 54.508 56.287 -0.104 0.000 0.924 39 K CB 0.748 33.188 32.500 -0.100 0.000 1.028 39 K HN 0.291 nan 8.250 nan 0.000 0.466 40 P HA -0.204 nan 4.420 nan 0.000 0.216 40 P C 0.214 177.413 177.300 -0.168 0.000 1.150 40 P CA 1.599 64.685 63.100 -0.022 0.000 0.843 40 P CB 0.305 32.077 31.700 0.118 0.000 0.787 41 E N 0.304 120.285 120.200 -0.366 0.000 2.150 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 41 E C 2.085 178.476 176.600 -0.348 0.000 0.985 41 E CA 1.077 57.072 56.400 -0.675 0.000 0.814 41 E CB -0.546 28.833 29.700 -0.534 0.000 0.752 41 E HN 0.484 nan 8.360 nan 0.000 0.466 42 E N -0.008 120.068 120.200 -0.206 0.000 2.072 42 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 42 E C 1.944 178.488 176.600 -0.094 0.000 0.982 42 E CA 1.388 57.708 56.400 -0.133 0.000 0.803 42 E CB -0.089 29.551 29.700 -0.101 0.000 0.755 42 E HN 0.167 nan 8.360 nan 0.000 0.453 43 T N 1.204 115.711 114.554 -0.078 0.000 2.746 43 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 43 T C 2.041 176.732 174.700 -0.016 0.000 1.039 43 T CA 1.252 63.335 62.100 -0.029 0.000 1.142 43 T CB -0.251 68.612 68.868 -0.008 0.000 0.866 43 T HN 0.252 nan 8.240 nan 0.000 0.444 44 A N 1.071 123.864 122.820 -0.044 0.000 1.865 44 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 44 A C 2.602 180.193 177.584 0.012 0.000 1.191 44 A CA 1.649 53.688 52.037 0.002 0.000 0.623 44 A CB -1.136 17.865 19.000 0.001 0.000 0.826 44 A HN 0.346 nan 8.150 nan 0.000 0.444 45 V N 0.131 120.020 119.914 -0.041 0.000 2.295 45 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 45 V C 2.691 178.815 176.094 0.050 0.000 1.049 45 V CA 2.413 64.707 62.300 -0.010 0.000 1.024 45 V CB -0.852 30.929 31.823 -0.070 0.000 0.648 45 V HN 0.687 nan 8.190 nan 0.000 0.447 46 R N -0.148 120.372 120.500 0.033 0.000 2.073 46 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 46 R C 2.339 178.748 176.300 0.180 0.000 1.134 46 R CA 1.710 57.871 56.100 0.103 0.000 0.952 46 R CB -0.210 30.124 30.300 0.057 0.000 0.850 46 R HN 0.480 nan 8.270 nan 0.000 0.433 47 E N 0.147 120.412 120.200 0.109 0.000 2.106 47 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 47 E C 2.064 178.722 176.600 0.097 0.000 0.984 47 E CA 1.065 57.520 56.400 0.091 0.000 0.806 47 E CB -0.058 29.671 29.700 0.048 0.000 0.750 47 E HN 0.220 nan 8.360 nan 0.000 0.458 48 V N 0.177 120.162 119.914 0.117 0.000 2.407 48 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 48 V C 1.982 178.164 176.094 0.147 0.000 1.055 48 V CA 1.694 64.063 62.300 0.115 0.000 1.049 48 V CB -0.519 31.379 31.823 0.127 0.000 0.662 48 V HN 0.359 nan 8.190 nan 0.000 0.455 49 W N 1.171 122.475 121.300 0.008 0.000 2.355 49 W HA -0.143 4.517 4.660 -0.000 0.000 0.309 49 W C 2.428 178.954 176.519 0.012 0.000 1.206 49 W CA 1.900 59.251 57.345 0.009 0.000 1.284 49 W CB -0.131 29.329 29.460 0.001 0.000 1.145 49 W HN 0.262 nan 8.180 nan 0.000 0.502 50 E N -0.410 119.846 120.200 0.094 0.000 2.110 50 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 50 E C 1.898 178.413 176.600 -0.141 0.000 0.988 50 E CA 1.568 57.917 56.400 -0.086 0.000 0.804 50 E CB -0.268 29.474 29.700 0.069 0.000 0.745 50 E HN 0.413 nan 8.360 nan 0.000 0.458 51 E N -0.202 119.948 120.200 -0.084 0.000 2.216 51 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 51 E C 1.583 178.115 176.600 -0.114 0.000 0.988 51 E CA 1.513 57.847 56.400 -0.109 0.000 0.834 51 E CB 0.353 30.008 29.700 -0.076 0.000 0.772 51 E HN 0.255 nan 8.360 nan 0.000 0.479 52 T N -5.323 109.165 114.554 -0.110 0.000 2.986 52 T HA 0.311 4.661 4.350 -0.000 0.000 0.264 52 T C 1.366 175.988 174.700 -0.129 0.000 0.964 52 T CA 0.382 62.424 62.100 -0.097 0.000 0.895 52 T CB 0.899 69.733 68.868 -0.058 0.000 1.163 52 T HN 0.219 nan 8.240 nan 0.000 0.517 53 G N 1.164 109.804 108.800 -0.267 0.000 2.162 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 53 G C -0.000 174.832 174.900 -0.113 0.000 0.976 53 G CA 0.110 44.969 45.100 -0.401 0.000 0.655 53 G HN 0.818 nan 8.290 nan 0.000 0.533 54 V N 0.725 120.676 119.914 0.061 0.000 2.394 54 V HA 0.594 4.714 4.120 -0.000 0.000 0.282 54 V C 0.449 176.740 176.094 0.329 0.000 1.031 54 V CA -0.828 61.615 62.300 0.238 0.000 0.881 54 V CB 1.711 33.694 31.823 0.268 0.000 0.982 54 V HN 0.350 nan 8.190 nan 0.000 0.451 55 K N 3.861 124.423 120.400 0.269 0.000 2.227 55 K HA 0.655 4.975 4.320 -0.000 0.000 0.280 55 K C 0.051 176.651 176.600 -0.000 0.000 1.041 55 K CA 0.093 56.464 56.287 0.140 0.000 0.905 55 K CB 1.038 33.536 32.500 -0.004 0.000 1.068 55 K HN 0.828 nan 8.250 nan 0.000 0.470 56 G N 2.474 111.296 108.800 0.037 0.000 2.537 56 G HA2 0.407 4.367 3.960 -0.000 0.000 0.308 56 G HA3 0.407 4.367 3.960 -0.000 0.000 0.308 56 G C -1.413 173.486 174.900 -0.002 0.000 1.237 56 G CA -0.608 44.513 45.100 0.035 0.000 0.968 56 G HN 0.626 nan 8.290 nan 0.000 0.481 57 E N 0.812 121.014 120.200 0.003 0.000 2.176 57 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 57 E C -0.336 176.258 176.600 -0.010 0.000 0.893 57 E CA -0.674 55.715 56.400 -0.019 0.000 0.761 57 E CB 1.401 31.087 29.700 -0.023 0.000 1.133 57 E HN 0.330 nan 8.360 nan 0.000 0.409 58 I N 6.142 126.699 120.570 -0.022 0.000 2.533 58 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 58 I C 0.972 177.079 176.117 -0.018 0.000 1.109 58 I CA 0.205 61.505 61.300 0.000 0.000 1.412 58 I CB 0.700 38.678 38.000 -0.036 0.000 1.396 58 I HN 0.688 nan 8.210 nan 0.000 0.543 59 L N 4.331 125.513 121.223 -0.067 0.000 2.470 59 L HA 0.314 4.654 4.340 -0.000 0.000 0.219 59 L C 0.123 176.983 176.870 -0.017 0.000 1.071 59 L CA 0.409 55.115 54.840 -0.224 0.000 0.850 59 L CB 0.117 41.686 42.059 -0.816 0.000 1.040 59 L HN 0.633 nan 8.230 nan 0.000 0.475 60 D N -2.503 117.959 120.400 0.104 0.000 2.798 60 D HA 0.110 4.750 4.640 -0.000 0.000 0.265 60 D C -1.762 174.728 176.300 0.315 0.000 1.223 60 D CA -0.567 53.578 54.000 0.242 0.000 0.743 60 D CB 1.118 42.079 40.800 0.269 0.000 1.276 60 D HN -0.169 nan 8.370 nan 0.000 0.421 61 Y N 1.991 122.389 120.300 0.163 0.000 2.316 61 Y HA 0.440 4.990 4.550 -0.000 0.000 0.331 61 Y C 0.693 176.551 175.900 -0.069 0.000 1.083 61 Y CA 0.030 58.104 58.100 -0.044 0.000 1.206 61 Y CB 0.533 38.990 38.460 -0.005 0.000 1.195 61 Y HN 0.438 nan 8.280 nan 0.000 0.497 62 I N 3.842 123.971 120.570 -0.735 0.000 2.499 62 I HA 0.308 4.478 4.170 -0.000 0.000 0.243 62 I C 1.227 176.877 176.117 -0.779 0.000 1.085 62 I CA 0.932 61.906 61.300 -0.544 0.000 1.422 62 I CB -0.091 37.723 38.000 -0.311 0.000 1.165 62 I HN 0.808 nan 8.210 nan 0.000 0.440 63 G N 0.535 108.680 108.800 -1.091 0.000 2.333 63 G HA2 0.312 4.272 3.960 -0.000 0.000 0.288 63 G HA3 0.312 4.272 3.960 -0.000 0.000 0.288 63 G C -1.849 172.929 174.900 -0.202 0.000 1.286 63 G CA -0.579 44.132 45.100 -0.649 0.000 0.865 63 G HN 0.279 nan 8.290 nan 0.000 0.506 64 E N -1.511 118.731 120.200 0.071 0.000 2.416 64 E HA 0.791 5.141 4.350 -0.000 0.000 0.273 64 E C -1.356 175.333 176.600 0.148 0.000 0.935 64 E CA -1.092 55.420 56.400 0.187 0.000 0.784 64 E CB 2.700 32.540 29.700 0.235 0.000 1.301 64 E HN 0.506 nan 8.360 nan 0.000 0.454 65 I N 1.386 122.051 120.570 0.158 0.000 2.545 65 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 65 I C -1.111 174.981 176.117 -0.041 0.000 1.040 65 I CA -0.904 60.426 61.300 0.050 0.000 1.068 65 I CB 1.804 39.929 38.000 0.208 0.000 1.251 65 I HN 0.701 nan 8.210 nan 0.000 0.424 66 H N 4.133 123.194 119.070 -0.015 0.000 2.928 66 H HA 0.841 5.397 4.556 -0.000 0.000 0.371 66 H C -1.503 173.739 175.328 -0.144 0.000 1.186 66 H CA -1.085 54.765 56.048 -0.329 0.000 1.134 66 H CB 1.519 31.074 29.762 -0.346 0.000 1.824 66 H HN 0.503 nan 8.280 nan 0.000 0.554 67 Y N -2.679 117.519 120.300 -0.171 0.000 2.732 67 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 67 Y C -2.311 173.575 175.900 -0.024 0.000 1.203 67 Y CA -2.240 55.882 58.100 0.037 0.000 1.092 67 Y CB 0.508 38.990 38.460 0.037 0.000 1.345 67 Y HN 0.733 nan 8.280 nan 0.000 0.458 68 W N 2.553 124.117 121.300 0.440 0.000 2.496 68 W HA 0.685 5.345 4.660 -0.000 0.000 0.327 68 W C -0.706 176.089 176.519 0.461 0.000 1.086 68 W CA -0.315 57.254 57.345 0.373 0.000 1.222 68 W CB 1.500 31.133 29.460 0.289 0.000 1.304 68 W HN 0.675 nan 8.180 nan 0.000 0.547 69 Y N -0.976 119.580 120.300 0.427 0.000 2.670 69 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 69 Y C -0.925 175.105 175.900 0.215 0.000 1.185 69 Y CA -1.512 56.756 58.100 0.280 0.000 1.053 69 Y CB 1.122 39.734 38.460 0.255 0.000 1.298 69 Y HN 0.115 nan 8.280 nan 0.000 0.459 70 T N 3.511 118.077 114.554 0.021 0.000 2.771 70 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 70 T C -1.623 172.980 174.700 -0.162 0.000 0.982 70 T CA -0.386 61.646 62.100 -0.114 0.000 0.978 70 T CB 1.123 70.001 68.868 0.018 0.000 0.930 70 T HN 0.656 nan 8.240 nan 0.000 0.447 71 L N 4.012 125.084 121.223 -0.253 0.000 2.376 71 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 71 L C -0.131 176.710 176.870 -0.047 0.000 0.987 71 L CA -0.332 54.439 54.840 -0.115 0.000 0.828 71 L CB 0.939 42.891 42.059 -0.178 0.000 1.249 71 L HN 0.661 nan 8.230 nan 0.000 0.409 72 K N 4.684 125.086 120.400 0.004 0.000 3.451 72 K HA -0.202 4.118 4.320 -0.000 0.000 0.273 72 K C 0.857 177.456 176.600 -0.002 0.000 0.944 72 K CA 0.739 57.031 56.287 0.009 0.000 0.734 72 K CB -1.751 30.757 32.500 0.014 0.000 1.437 72 K HN 1.279 nan 8.250 nan 0.000 0.454 73 G N 0.364 109.163 108.800 -0.002 0.000 2.225 73 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 73 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 73 G C -0.213 174.682 174.900 -0.008 0.000 1.024 73 G CA 0.888 45.986 45.100 -0.002 0.000 0.784 73 G HN 0.615 nan 8.290 nan 0.000 0.507 74 E N -0.982 119.205 120.200 -0.023 0.000 2.321 74 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 74 E C 0.188 176.771 176.600 -0.029 0.000 0.902 74 E CA -1.114 55.276 56.400 -0.017 0.000 0.758 74 E CB 1.222 30.913 29.700 -0.015 0.000 1.213 74 E HN 0.310 nan 8.360 nan 0.000 0.426 75 R N 3.120 123.641 120.500 0.036 0.000 2.389 75 R HA 0.319 4.659 4.340 -0.000 0.000 0.295 75 R C -0.246 176.164 176.300 0.183 0.000 1.075 75 R CA -0.117 56.062 56.100 0.132 0.000 1.005 75 R CB 0.509 30.911 30.300 0.170 0.000 0.987 75 R HN 0.358 nan 8.270 nan 0.000 0.452 76 I N 3.967 124.585 120.570 0.080 0.000 2.436 76 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 76 I C -0.596 175.440 176.117 -0.136 0.000 1.010 76 I CA -0.852 60.390 61.300 -0.096 0.000 1.098 76 I CB 1.347 39.090 38.000 -0.429 0.000 1.266 76 I HN 0.499 nan 8.210 nan 0.000 0.434 77 F N 6.933 126.503 119.950 -0.634 0.000 2.350 77 F HA 0.412 4.939 4.527 -0.000 0.000 0.365 77 F C 0.246 175.637 175.800 -0.682 0.000 1.122 77 F CA -0.577 56.759 58.000 -1.106 0.000 1.139 77 F CB 0.574 38.655 39.000 -1.532 0.000 1.220 77 F HN 0.427 nan 8.300 nan 0.000 0.499 78 K N 4.201 123.908 120.400 -1.155 0.000 2.159 78 K HA 0.546 4.866 4.320 -0.000 0.000 0.266 78 K C -1.050 174.859 176.600 -1.152 0.000 0.975 78 K CA -0.446 55.245 56.287 -0.993 0.000 0.865 78 K CB 1.266 33.329 32.500 -0.729 0.000 1.087 78 K HN 0.640 nan 8.250 nan 0.000 0.446 79 T N 2.697 116.791 114.554 -0.767 0.000 2.841 79 T HA 0.366 4.715 4.350 -0.000 0.000 0.285 79 T C -1.225 173.345 174.700 -0.216 0.000 0.991 79 T CA -0.653 61.196 62.100 -0.419 0.000 0.966 79 T CB 1.408 70.174 68.868 -0.169 0.000 0.962 79 T HN 0.277 nan 8.240 nan 0.000 0.438 80 V N 4.105 123.920 119.914 -0.165 0.000 2.407 80 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 80 V C -0.042 175.925 176.094 -0.211 0.000 1.018 80 V CA -0.973 61.205 62.300 -0.204 0.000 0.842 80 V CB 1.558 33.231 31.823 -0.251 0.000 0.996 80 V HN 0.709 nan 8.190 nan 0.000 0.426 81 K N 3.791 124.088 120.400 -0.172 0.000 2.156 81 K HA 0.626 4.946 4.320 -0.000 0.000 0.271 81 K C -1.508 174.897 176.600 -0.325 0.000 0.995 81 K CA -0.517 55.735 56.287 -0.059 0.000 0.890 81 K CB 1.534 34.139 32.500 0.175 0.000 1.073 81 K HN 0.563 nan 8.250 nan 0.000 0.454 82 Y N 1.412 121.589 120.300 -0.206 0.000 2.429 82 Y HA 0.347 4.897 4.550 -0.000 0.000 0.342 82 Y C -0.697 174.862 175.900 -0.568 0.000 1.004 82 Y CA -0.640 57.307 58.100 -0.256 0.000 1.075 82 Y CB 1.286 39.604 38.460 -0.237 0.000 1.214 82 Y HN 0.420 nan 8.280 nan 0.000 0.455 83 Y N 2.171 122.553 120.300 0.138 0.000 2.462 83 Y HA 0.445 4.995 4.550 -0.000 0.000 0.346 83 Y C -0.719 175.216 175.900 0.057 0.000 0.976 83 Y CA -1.256 56.904 58.100 0.100 0.000 1.044 83 Y CB 1.658 40.181 38.460 0.105 0.000 1.230 83 Y HN 0.454 nan 8.280 nan 0.000 0.455 84 L N 4.194 125.514 121.223 0.162 0.000 2.367 84 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 84 L C -0.944 175.995 176.870 0.115 0.000 1.129 84 L CA 0.202 55.119 54.840 0.128 0.000 0.839 84 L CB -0.009 42.089 42.059 0.065 0.000 1.133 84 L HN 0.646 nan 8.230 nan 0.000 0.453 85 M N 4.928 124.621 119.600 0.154 0.000 2.591 85 M HA 0.438 4.918 4.480 -0.000 0.000 0.306 85 M C -0.830 175.575 176.300 0.175 0.000 1.190 85 M CA -0.746 54.629 55.300 0.125 0.000 0.889 85 M CB 2.311 34.990 32.600 0.132 0.000 1.728 85 M HN 0.506 nan 8.290 nan 0.000 0.458 86 K N 1.542 122.010 120.400 0.113 0.000 2.206 86 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 86 K C -1.392 175.320 176.600 0.186 0.000 0.967 86 K CA -0.550 55.828 56.287 0.152 0.000 0.844 86 K CB 1.276 33.813 32.500 0.062 0.000 1.099 86 K HN 0.631 nan 8.250 nan 0.000 0.441 87 Y N 4.361 124.747 120.300 0.143 0.000 2.610 87 Y HA -0.043 4.507 4.550 -0.000 0.000 0.332 87 Y C 0.235 176.190 175.900 0.092 0.000 1.201 87 Y CA 0.862 59.049 58.100 0.145 0.000 1.465 87 Y CB 0.791 39.322 38.460 0.120 0.000 1.283 87 Y HN 0.664 nan 8.280 nan 0.000 0.563 88 K N 3.517 123.519 120.400 -0.663 0.000 2.412 88 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 88 K C -0.496 175.701 176.600 -0.672 0.000 1.275 88 K CA 0.292 56.300 56.287 -0.466 0.000 0.910 88 K CB 0.618 32.986 32.500 -0.221 0.000 1.346 88 K HN 0.776 nan 8.250 nan 0.000 0.490 89 E N -1.064 118.661 120.200 -0.793 0.000 2.407 89 E HA 0.468 4.818 4.350 -0.000 0.000 0.279 89 E C -1.313 175.226 176.600 -0.102 0.000 1.012 89 E CA -0.281 55.905 56.400 -0.357 0.000 0.800 89 E CB 2.070 31.709 29.700 -0.102 0.000 1.276 89 E HN 0.255 nan 8.360 nan 0.000 0.452 90 G N 1.947 110.846 108.800 0.165 0.000 2.619 90 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 90 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 90 G C -1.407 173.704 174.900 0.351 0.000 1.256 90 G CA -0.796 44.456 45.100 0.253 0.000 0.826 90 G HN 0.326 nan 8.290 nan 0.000 0.619 91 E N 1.048 121.381 120.200 0.221 0.000 2.199 91 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 91 E C -2.224 174.455 176.600 0.131 0.000 0.882 91 E CA -1.654 54.859 56.400 0.189 0.000 0.759 91 E CB 2.357 32.126 29.700 0.115 0.000 1.148 91 E HN 0.457 nan 8.360 nan 0.000 0.412 92 P HA 0.117 nan 4.420 nan 0.000 0.267 92 P C -0.541 176.759 177.300 0.001 0.000 1.209 92 P CA 0.081 63.198 63.100 0.028 0.000 0.763 92 P CB 0.754 32.425 31.700 -0.048 0.000 0.816 93 R N 3.907 124.389 120.500 -0.030 0.000 2.548 93 R HA 0.394 4.734 4.340 -0.000 0.000 0.280 93 R C -2.615 173.652 176.300 -0.055 0.000 1.061 93 R CA -2.019 54.061 56.100 -0.034 0.000 0.915 93 R CB 2.727 33.004 30.300 -0.039 0.000 1.210 93 R HN 0.378 nan 8.270 nan 0.000 0.442 94 P HA 0.003 nan 4.420 nan 0.000 0.275 94 P C -0.186 177.075 177.300 -0.064 0.000 1.227 94 P CA -0.096 62.966 63.100 -0.062 0.000 0.781 94 P CB 1.272 32.939 31.700 -0.055 0.000 0.906 95 S N 2.986 118.625 115.700 -0.102 0.000 2.652 95 S HA 0.157 4.627 4.470 -0.000 0.000 0.267 95 S C 1.460 176.023 174.600 -0.062 0.000 1.201 95 S CA -0.805 57.342 58.200 -0.089 0.000 0.996 95 S CB 0.023 63.110 63.200 -0.188 0.000 1.054 95 S HN 0.717 nan 8.310 nan 0.000 0.561 96 W N 0.037 121.309 121.300 -0.047 0.000 2.525 96 W HA 0.070 4.730 4.660 -0.000 0.000 0.259 96 W C 0.711 177.208 176.519 -0.036 0.000 1.253 96 W CA 0.921 58.244 57.345 -0.038 0.000 1.262 96 W CB -0.980 28.462 29.460 -0.030 0.000 1.122 96 W HN 0.742 nan 8.180 nan 0.000 0.607 97 E N 1.111 120.830 120.200 -0.802 0.000 2.442 97 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 97 E C 0.815 177.198 176.600 -0.362 0.000 1.030 97 E CA 0.433 56.367 56.400 -0.777 0.000 0.869 97 E CB 0.442 29.561 29.700 -0.968 0.000 0.857 97 E HN 0.132 nan 8.360 nan 0.000 0.505 98 V N -2.400 117.359 119.914 -0.257 0.000 3.001 98 V HA 0.304 4.424 4.120 -0.000 0.000 0.314 98 V C 0.376 176.382 176.094 -0.148 0.000 1.099 98 V CA -1.026 61.159 62.300 -0.192 0.000 0.989 98 V CB 2.183 33.897 31.823 -0.181 0.000 1.040 98 V HN -0.167 nan 8.190 nan 0.000 0.434 99 K N 0.417 120.712 120.400 -0.175 0.000 2.305 99 K HA 0.240 4.560 4.320 -0.000 0.000 0.199 99 K C -0.081 176.439 176.600 -0.133 0.000 1.047 99 K CA 0.933 57.128 56.287 -0.153 0.000 0.976 99 K CB 0.119 32.500 32.500 -0.199 0.000 0.765 99 K HN 0.854 nan 8.250 nan 0.000 0.474 100 D N -1.555 118.751 120.400 -0.157 0.000 2.694 100 D HA 0.418 5.058 4.640 -0.000 0.000 0.260 100 D C -2.026 174.286 176.300 0.020 0.000 1.250 100 D CA -0.526 53.447 54.000 -0.045 0.000 0.763 100 D CB 1.911 42.724 40.800 0.022 0.000 1.311 100 D HN -0.019 nan 8.370 nan 0.000 0.420 101 A N 1.805 124.678 122.820 0.088 0.000 2.402 101 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 101 A C -1.050 176.547 177.584 0.023 0.000 1.051 101 A CA -0.611 51.463 52.037 0.063 0.000 0.716 101 A CB 1.252 20.234 19.000 -0.031 0.000 1.223 101 A HN 0.434 nan 8.150 nan 0.000 0.425 102 K N 2.090 122.473 120.400 -0.029 0.000 2.568 102 K HA 0.612 4.932 4.320 -0.000 0.000 0.273 102 K C -1.877 174.402 176.600 -0.535 0.000 0.951 102 K CA -0.640 55.471 56.287 -0.292 0.000 0.854 102 K CB 1.289 33.570 32.500 -0.364 0.000 1.424 102 K HN 0.435 nan 8.250 nan 0.000 0.427 103 F N 2.424 122.122 119.950 -0.420 0.000 2.396 103 F HA 0.478 5.005 4.527 -0.000 0.000 0.343 103 F C -0.332 175.106 175.800 -0.604 0.000 1.104 103 F CA 0.158 57.956 58.000 -0.337 0.000 1.161 103 F CB 0.681 39.553 39.000 -0.214 0.000 1.146 103 F HN 0.285 nan 8.300 nan 0.000 0.522 104 F N 2.642 122.619 119.950 0.045 0.000 2.588 104 F HA 0.494 5.021 4.527 -0.000 0.000 0.310 104 F C -2.396 173.426 175.800 0.036 0.000 1.082 104 F CA -2.661 55.307 58.000 -0.053 0.000 0.929 104 F CB 1.671 40.537 39.000 -0.223 0.000 1.254 104 F HN 0.238 nan 8.300 nan 0.000 0.455 105 P HA 0.215 nan 4.420 nan 0.000 0.269 105 P C 1.041 178.478 177.300 0.229 0.000 1.215 105 P CA 0.085 63.298 63.100 0.188 0.000 0.780 105 P CB 0.795 32.568 31.700 0.122 0.000 0.898 106 I N 1.415 122.153 120.570 0.279 0.000 2.194 106 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 106 I C 2.285 178.565 176.117 0.271 0.000 1.093 106 I CA 1.798 63.325 61.300 0.379 0.000 1.355 106 I CB -0.428 37.771 38.000 0.332 0.000 1.046 106 I HN 0.489 nan 8.210 nan 0.000 0.413 107 K N 1.077 121.571 120.400 0.158 0.000 2.097 107 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 107 K C 2.090 178.724 176.600 0.058 0.000 1.049 107 K CA 1.831 58.177 56.287 0.098 0.000 0.933 107 K CB -0.054 32.483 32.500 0.061 0.000 0.717 107 K HN 0.335 nan 8.250 nan 0.000 0.442 108 E N -0.368 119.855 120.200 0.038 0.000 2.112 108 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 108 E C 1.768 178.260 176.600 -0.179 0.000 0.979 108 E CA 0.823 57.187 56.400 -0.061 0.000 0.814 108 E CB -0.111 29.569 29.700 -0.033 0.000 0.762 108 E HN 0.403 nan 8.360 nan 0.000 0.460 109 A N 1.557 124.300 122.820 -0.127 0.000 1.908 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 109 A C 2.040 179.502 177.584 -0.204 0.000 1.181 109 A CA 1.746 53.611 52.037 -0.287 0.000 0.627 109 A CB -0.432 18.434 19.000 -0.223 0.000 0.818 109 A HN 0.173 nan 8.150 nan 0.000 0.445 110 K N -0.154 120.287 120.400 0.069 0.000 2.103 110 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 110 K C 1.947 178.540 176.600 -0.013 0.000 1.048 110 K CA 1.806 58.175 56.287 0.136 0.000 0.930 110 K CB -0.170 32.444 32.500 0.190 0.000 0.716 110 K HN 0.512 nan 8.250 nan 0.000 0.444 111 K N 0.477 120.834 120.400 -0.071 0.000 2.167 111 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 111 K C 2.057 178.561 176.600 -0.160 0.000 1.052 111 K CA 0.701 56.929 56.287 -0.099 0.000 0.956 111 K CB 0.044 32.487 32.500 -0.095 0.000 0.735 111 K HN 0.070 nan 8.250 nan 0.000 0.451 112 L N 1.207 122.272 121.223 -0.263 0.000 2.072 112 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 112 L C 0.972 177.710 176.870 -0.220 0.000 1.079 112 L CA 0.334 54.990 54.840 -0.307 0.000 0.752 112 L CB -0.334 41.340 42.059 -0.641 0.000 0.906 112 L HN 0.106 nan 8.230 nan 0.000 0.436 113 L N 0.957 122.026 121.223 -0.258 0.000 2.490 113 L HA -0.040 4.300 4.340 -0.000 0.000 0.274 113 L C 1.183 177.937 176.870 -0.193 0.000 1.201 113 L CA 0.278 54.971 54.840 -0.245 0.000 0.869 113 L CB 0.358 42.264 42.059 -0.256 0.000 1.123 113 L HN 0.158 nan 8.230 nan 0.000 0.484 114 K N 1.928 122.172 120.400 -0.259 0.000 2.403 114 K HA 0.141 4.461 4.320 -0.000 0.000 0.199 114 K C -0.202 176.232 176.600 -0.275 0.000 1.199 114 K CA 0.206 56.310 56.287 -0.304 0.000 0.924 114 K CB 0.303 32.511 32.500 -0.487 0.000 1.137 114 K HN 0.254 nan 8.250 nan 0.000 0.510 115 Y N 2.482 122.729 120.300 -0.088 0.000 2.425 115 Y HA -0.012 4.538 4.550 -0.000 0.000 0.331 115 Y C 1.680 177.550 175.900 -0.048 0.000 1.157 115 Y CA -0.189 57.866 58.100 -0.075 0.000 1.372 115 Y CB 0.725 39.132 38.460 -0.088 0.000 1.253 115 Y HN -0.105 nan 8.280 nan 0.000 0.536 116 K N 2.319 122.797 120.400 0.131 0.000 2.063 116 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 116 K C 2.079 178.723 176.600 0.073 0.000 1.048 116 K CA 1.791 58.122 56.287 0.074 0.000 0.928 116 K CB -0.732 31.801 32.500 0.056 0.000 0.713 116 K HN 0.925 nan 8.250 nan 0.000 0.442 117 G N 0.461 109.307 108.800 0.076 0.000 2.440 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 117 G C 1.180 176.111 174.900 0.051 0.000 1.154 117 G CA 1.088 46.218 45.100 0.051 0.000 0.767 117 G HN 0.355 nan 8.290 nan 0.000 0.552 118 D N 0.692 121.149 120.400 0.095 0.000 2.117 118 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 118 D C 2.507 178.926 176.300 0.199 0.000 0.987 118 D CA 0.873 54.956 54.000 0.139 0.000 0.829 118 D CB -0.156 40.666 40.800 0.037 0.000 0.961 118 D HN 0.312 nan 8.370 nan 0.000 0.460 119 K N 0.583 121.060 120.400 0.129 0.000 2.057 119 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 119 K C 2.117 178.816 176.600 0.164 0.000 1.049 119 K CA 0.950 57.334 56.287 0.161 0.000 0.931 119 K CB -0.043 32.511 32.500 0.091 0.000 0.714 119 K HN 0.244 nan 8.250 nan 0.000 0.440 120 E N 0.571 120.828 120.200 0.095 0.000 2.072 120 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 120 E C 2.049 178.670 176.600 0.035 0.000 0.985 120 E CA 0.721 57.152 56.400 0.053 0.000 0.801 120 E CB 0.035 29.750 29.700 0.025 0.000 0.750 120 E HN 0.172 nan 8.360 nan 0.000 0.452 121 I N 0.648 121.224 120.570 0.009 0.000 2.226 121 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 121 I C 2.260 178.385 176.117 0.014 0.000 1.100 121 I CA 1.152 62.394 61.300 -0.096 0.000 1.374 121 I CB -0.798 36.977 38.000 -0.375 0.000 1.057 121 I HN 0.108 nan 8.210 nan 0.000 0.413 122 F N 1.979 121.933 119.950 0.007 0.000 2.134 122 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 122 F C 2.605 178.451 175.800 0.077 0.000 1.097 122 F CA 1.921 59.985 58.000 0.105 0.000 1.264 122 F CB -0.557 38.620 39.000 0.296 0.000 1.001 122 F HN 0.186 nan 8.300 nan 0.000 0.479 123 E N 0.157 120.383 120.200 0.043 0.000 2.085 123 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 123 E C 2.177 178.727 176.600 -0.083 0.000 0.994 123 E CA 1.637 57.992 56.400 -0.076 0.000 0.801 123 E CB -0.085 29.609 29.700 -0.009 0.000 0.743 123 E HN 0.411 nan 8.360 nan 0.000 0.453 124 K N -0.075 120.297 120.400 -0.047 0.000 2.097 124 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 124 K C 2.185 178.755 176.600 -0.049 0.000 1.050 124 K CA 0.918 57.173 56.287 -0.053 0.000 0.938 124 K CB -0.105 32.354 32.500 -0.068 0.000 0.718 124 K HN 0.130 nan 8.250 nan 0.000 0.442 125 A N 1.640 124.440 122.820 -0.034 0.000 1.902 125 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 125 A C 2.139 179.724 177.584 0.002 0.000 1.181 125 A CA 1.244 53.301 52.037 0.033 0.000 0.623 125 A CB -0.676 18.409 19.000 0.143 0.000 0.818 125 A HN 0.151 nan 8.150 nan 0.000 0.443 126 L N -0.871 120.283 121.223 -0.115 0.000 2.083 126 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 126 L C 2.594 179.384 176.870 -0.134 0.000 1.083 126 L CA 1.773 56.492 54.840 -0.202 0.000 0.752 126 L CB -0.365 41.496 42.059 -0.331 0.000 0.899 126 L HN 0.350 nan 8.230 nan 0.000 0.433 127 K N 0.842 121.187 120.400 -0.091 0.000 2.057 127 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 127 K C 1.928 178.516 176.600 -0.020 0.000 1.050 127 K CA 1.493 57.746 56.287 -0.057 0.000 0.935 127 K CB -0.330 32.143 32.500 -0.045 0.000 0.715 127 K HN 0.175 nan 8.250 nan 0.000 0.439 128 L N 0.508 121.741 121.223 0.016 0.000 2.141 128 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 128 L C 2.496 179.487 176.870 0.203 0.000 1.094 128 L CA 1.213 56.118 54.840 0.109 0.000 0.763 128 L CB -0.391 41.750 42.059 0.137 0.000 0.908 128 L HN 0.231 nan 8.230 nan 0.000 0.437 129 K N 0.737 121.184 120.400 0.079 0.000 2.211 129 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 129 K C 1.741 178.386 176.600 0.076 0.000 1.047 129 K CA 1.293 57.604 56.287 0.040 0.000 0.935 129 K CB 0.066 32.372 32.500 -0.324 0.000 0.728 129 K HN 0.368 nan 8.250 nan 0.000 0.452 130 E N 0.329 120.529 120.200 0.001 0.000 2.204 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 130 E C 1.461 178.025 176.600 -0.060 0.000 0.990 130 E CA 1.094 57.472 56.400 -0.035 0.000 0.821 130 E CB 0.123 29.791 29.700 -0.053 0.000 0.750 130 E HN 0.335 nan 8.360 nan 0.000 0.477 131 K N -0.130 120.202 120.400 -0.113 0.000 2.432 131 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 131 K C 0.092 176.364 176.600 -0.548 0.000 1.038 131 K CA 0.404 56.463 56.287 -0.380 0.000 0.986 131 K CB 0.218 32.362 32.500 -0.593 0.000 0.782 131 K HN -0.017 nan 8.250 nan 0.000 0.485 132 F N 0.532 120.461 119.950 -0.034 0.000 2.557 132 F HA 0.295 4.822 4.527 -0.000 0.000 0.336 132 F C 1.016 176.796 175.800 -0.032 0.000 1.058 132 F CA -1.265 56.722 58.000 -0.022 0.000 0.988 132 F CB 0.863 39.858 39.000 -0.008 0.000 1.275 132 F HN -0.388 nan 8.300 nan 0.000 0.488 133 K N 1.149 121.660 120.400 0.186 0.000 2.665 133 K HA 0.202 4.522 4.320 -0.000 0.000 0.214 133 K C -0.266 176.384 176.600 0.083 0.000 1.032 133 K CA -0.043 56.299 56.287 0.092 0.000 1.198 133 K CB -0.292 32.252 32.500 0.072 0.000 0.941 133 K HN 0.520 nan 8.250 nan 0.000 0.491 134 L N 0.000 121.282 121.223 0.099 0.000 2.949 134 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 134 L CA 0.000 54.861 54.840 0.036 0.000 0.813 134 L CB 0.000 42.062 42.059 0.006 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502