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 1rlc_1_S DATA FIRST_RESID 1 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVEEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 1.844 121.682 119.800 0.063 0.000 2.351 2 Q HA 0.808 5.148 4.340 -0.000 0.000 0.273 2 Q C -1.284 174.780 176.000 0.107 0.000 1.077 2 Q CA -0.843 55.009 55.803 0.083 0.000 0.843 2 Q CB 2.912 31.717 28.738 0.111 0.000 1.367 2 Q HN 0.597 nan 8.270 nan 0.000 0.449 3 V N 1.597 121.572 119.914 0.101 0.000 2.465 3 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 3 V C -0.657 175.553 176.094 0.194 0.000 1.045 3 V CA -0.637 61.737 62.300 0.124 0.000 0.938 3 V CB 0.746 32.611 31.823 0.070 0.000 0.986 3 V HN 0.711 nan 8.190 nan 0.000 0.467 4 W N 8.014 129.323 121.300 0.014 0.000 2.356 4 W HA 0.242 4.902 4.660 -0.000 0.000 0.311 4 W C -2.009 174.517 176.519 0.012 0.000 1.328 4 W CA -1.940 55.417 57.345 0.021 0.000 1.251 4 W CB 1.177 30.657 29.460 0.032 0.000 1.280 4 W HN 0.444 nan 8.180 nan 0.000 0.524 5 P HA -0.052 nan 4.420 nan 0.000 0.263 5 P C -1.734 175.358 177.300 -0.347 0.000 1.195 5 P CA -0.396 62.497 63.100 -0.344 0.000 0.762 5 P CB 0.789 32.263 31.700 -0.376 0.000 0.799 6 P HA -0.013 nan 4.420 nan 0.000 0.222 6 P C 0.514 177.738 177.300 -0.126 0.000 1.153 6 P CA 0.967 64.003 63.100 -0.107 0.000 0.798 6 P CB 0.346 32.015 31.700 -0.051 0.000 0.796 7 I N -1.985 118.497 120.570 -0.148 0.000 2.707 7 I HA 0.329 4.499 4.170 -0.000 0.000 0.309 7 I C 0.318 176.334 176.117 -0.169 0.000 1.001 7 I CA -1.062 60.157 61.300 -0.134 0.000 1.129 7 I CB 0.478 38.415 38.000 -0.106 0.000 1.308 7 I HN -0.314 nan 8.210 nan 0.000 0.466 8 N N 1.232 119.846 118.700 -0.142 0.000 2.714 8 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 8 N C -0.154 175.272 175.510 -0.139 0.000 1.117 8 N CA 0.895 53.866 53.050 -0.131 0.000 0.719 8 N CB -1.005 37.403 38.487 -0.131 0.000 1.081 8 N HN 0.548 nan 8.380 nan 0.000 0.557 9 K N 0.401 120.701 120.400 -0.167 0.000 3.202 9 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 9 K C -0.489 176.034 176.600 -0.129 0.000 1.142 9 K CA -0.194 55.992 56.287 -0.168 0.000 0.979 9 K CB 0.427 32.736 32.500 -0.318 0.000 0.863 9 K HN 0.105 nan 8.250 nan 0.000 0.479 10 K N 1.494 121.826 120.400 -0.112 0.000 2.368 10 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 10 K C -0.022 176.434 176.600 -0.240 0.000 1.035 10 K CA -0.063 56.082 56.287 -0.235 0.000 0.973 10 K CB 0.619 32.816 32.500 -0.505 0.000 0.957 10 K HN -0.065 nan 8.250 nan 0.000 0.474 11 K N 1.938 122.173 120.400 -0.275 0.000 2.168 11 K HA 0.257 4.577 4.320 -0.000 0.000 0.239 11 K C -0.292 176.050 176.600 -0.431 0.000 0.999 11 K CA -0.466 55.653 56.287 -0.280 0.000 0.900 11 K CB 0.733 33.140 32.500 -0.154 0.000 1.111 11 K HN 0.477 nan 8.250 nan 0.000 0.452 12 Y N 1.009 121.371 120.300 0.103 0.000 2.577 12 Y HA 0.126 4.676 4.550 -0.000 0.000 0.307 12 Y C 0.165 176.066 175.900 0.003 0.000 0.940 12 Y CA -0.474 57.636 58.100 0.017 0.000 1.132 12 Y CB 0.259 38.719 38.460 -0.001 0.000 1.184 12 Y HN 0.561 nan 8.280 nan 0.000 0.611 13 E N -1.366 118.901 120.200 0.112 0.000 3.454 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.262 13 E C -0.143 176.544 176.600 0.146 0.000 1.466 13 E CA 1.112 57.570 56.400 0.097 0.000 2.118 13 E CB -1.030 28.670 29.700 -0.000 0.000 2.041 13 E HN 0.355 nan 8.360 nan 0.000 0.490 14 T N 2.183 116.800 114.554 0.104 0.000 2.777 14 T HA 0.084 4.434 4.350 -0.000 0.000 0.273 14 T C 1.407 176.205 174.700 0.163 0.000 1.016 14 T CA 1.375 63.545 62.100 0.117 0.000 1.156 14 T CB -0.393 68.530 68.868 0.091 0.000 1.019 14 T HN 0.443 nan 8.240 nan 0.000 0.503 15 L N 1.168 122.473 121.223 0.137 0.000 4.813 15 L HA -0.267 4.073 4.340 -0.000 0.000 0.434 15 L C 1.837 178.820 176.870 0.187 0.000 1.106 15 L CA 1.051 55.968 54.840 0.129 0.000 0.991 15 L CB -2.617 39.482 42.059 0.066 0.000 2.005 15 L HN 0.839 nan 8.230 nan 0.000 0.817 16 S N -2.180 113.665 115.700 0.241 0.000 2.650 16 S HA 0.065 4.535 4.470 -0.000 0.000 0.219 16 S C 1.015 175.712 174.600 0.161 0.000 0.960 16 S CA 0.366 58.704 58.200 0.230 0.000 0.925 16 S CB -0.185 63.179 63.200 0.274 0.000 0.775 16 S HN 0.576 nan 8.310 nan 0.000 0.525 17 Y N 0.953 121.329 120.300 0.127 0.000 2.467 17 Y HA 0.508 5.058 4.550 -0.000 0.000 0.250 17 Y C 0.577 176.534 175.900 0.095 0.000 1.155 17 Y CA -0.683 57.490 58.100 0.122 0.000 1.249 17 Y CB 0.238 38.742 38.460 0.073 0.000 1.146 17 Y HN 0.212 nan 8.280 nan 0.000 0.524 18 L N 0.190 121.535 121.223 0.204 0.000 2.416 18 L HA 0.414 4.754 4.340 -0.000 0.000 0.262 18 L C -1.902 175.039 176.870 0.118 0.000 1.093 18 L CA -2.240 52.679 54.840 0.131 0.000 0.801 18 L CB -0.067 42.040 42.059 0.081 0.000 1.191 18 L HN -0.175 nan 8.230 nan 0.000 0.459 19 P HA -0.099 nan 4.420 nan 0.000 0.268 19 P C -1.142 176.202 177.300 0.074 0.000 1.189 19 P CA 0.176 63.323 63.100 0.077 0.000 0.771 19 P CB 0.221 31.957 31.700 0.059 0.000 0.822 20 D N 1.861 122.304 120.400 0.070 0.000 2.425 20 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 20 D C 0.358 176.694 176.300 0.061 0.000 1.147 20 D CA 0.173 54.216 54.000 0.072 0.000 0.879 20 D CB 0.528 41.367 40.800 0.064 0.000 1.179 20 D HN 0.233 nan 8.370 nan 0.000 0.456 21 L N 2.059 123.322 121.223 0.067 0.000 2.453 21 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 21 L C 1.405 178.305 176.870 0.051 0.000 1.182 21 L CA -0.269 54.600 54.840 0.049 0.000 0.858 21 L CB 0.445 42.530 42.059 0.043 0.000 1.120 21 L HN 0.423 nan 8.230 nan 0.000 0.474 22 S N 1.820 117.540 115.700 0.034 0.000 2.600 22 S HA 0.074 4.544 4.470 -0.000 0.000 0.265 22 S C 0.619 175.240 174.600 0.035 0.000 1.325 22 S CA -0.643 57.577 58.200 0.032 0.000 1.002 22 S CB 1.463 64.676 63.200 0.021 0.000 0.921 22 S HN 0.581 nan 8.310 nan 0.000 0.554 23 Q N 0.836 120.657 119.800 0.034 0.000 2.291 23 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 23 Q C 1.933 177.951 176.000 0.030 0.000 0.970 23 Q CA 1.879 57.704 55.803 0.037 0.000 0.876 23 Q CB -0.419 28.338 28.738 0.031 0.000 0.935 23 Q HN 0.949 nan 8.270 nan 0.000 0.455 24 E N -0.423 119.789 120.200 0.020 0.000 2.107 24 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 24 E C 1.884 178.488 176.600 0.006 0.000 0.982 24 E CA 0.879 57.287 56.400 0.014 0.000 0.809 24 E CB -0.172 29.533 29.700 0.008 0.000 0.756 24 E HN 0.389 nan 8.360 nan 0.000 0.459 25 Q N 0.398 120.199 119.800 0.001 0.000 2.046 25 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 25 Q C 2.190 178.167 176.000 -0.038 0.000 0.975 25 Q CA 0.841 56.630 55.803 -0.024 0.000 0.836 25 Q CB -0.110 28.615 28.738 -0.022 0.000 0.896 25 Q HN 0.165 nan 8.270 nan 0.000 0.428 26 L N 0.736 121.965 121.223 0.010 0.000 1.971 26 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 26 L C 2.154 179.066 176.870 0.071 0.000 1.072 26 L CA 1.692 56.572 54.840 0.067 0.000 0.758 26 L CB -0.864 41.267 42.059 0.120 0.000 0.889 26 L HN 0.256 nan 8.230 nan 0.000 0.433 27 L N -1.362 119.897 121.223 0.060 0.000 1.997 27 L HA -0.342 3.998 4.340 -0.000 0.000 0.216 27 L C 2.465 179.363 176.870 0.046 0.000 1.074 27 L CA 1.874 56.749 54.840 0.058 0.000 0.763 27 L CB -0.540 41.543 42.059 0.039 0.000 0.890 27 L HN 0.282 nan 8.230 nan 0.000 0.434 28 S N -0.982 114.726 115.700 0.013 0.000 2.419 28 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 28 S C 1.764 176.373 174.600 0.016 0.000 1.016 28 S CA 0.944 59.149 58.200 0.009 0.000 0.974 28 S CB -0.177 63.011 63.200 -0.019 0.000 0.786 28 S HN 0.396 nan 8.310 nan 0.000 0.492 29 E N 1.011 121.183 120.200 -0.046 0.000 2.072 29 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 29 E C 2.287 178.968 176.600 0.135 0.000 0.982 29 E CA 0.746 57.090 56.400 -0.093 0.000 0.803 29 E CB -0.578 28.770 29.700 -0.587 0.000 0.755 29 E HN 0.376 nan 8.360 nan 0.000 0.453 30 V N 1.531 121.551 119.914 0.177 0.000 2.515 30 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 30 V C 2.107 178.287 176.094 0.143 0.000 1.058 30 V CA 1.564 63.996 62.300 0.221 0.000 1.064 30 V CB -0.495 31.443 31.823 0.193 0.000 0.675 30 V HN 0.208 nan 8.190 nan 0.000 0.461 31 E N -0.618 119.646 120.200 0.107 0.000 2.047 31 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 31 E C 2.121 178.763 176.600 0.069 0.000 0.987 31 E CA 1.540 57.982 56.400 0.070 0.000 0.799 31 E CB -0.309 29.424 29.700 0.055 0.000 0.752 31 E HN 0.687 nan 8.360 nan 0.000 0.449 32 Y N 1.601 121.888 120.300 -0.021 0.000 2.102 32 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 32 Y C 2.146 177.980 175.900 -0.110 0.000 1.178 32 Y CA 1.490 59.557 58.100 -0.056 0.000 1.146 32 Y CB -0.469 37.980 38.460 -0.019 0.000 0.968 32 Y HN 0.062 nan 8.280 nan 0.000 0.504 33 L N 0.245 121.495 121.223 0.046 0.000 1.971 33 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 33 L C 2.329 179.087 176.870 -0.186 0.000 1.072 33 L CA 2.067 56.941 54.840 0.056 0.000 0.758 33 L CB -1.182 41.054 42.059 0.295 0.000 0.889 33 L HN 0.396 nan 8.230 nan 0.000 0.433 34 L N -0.255 120.920 121.223 -0.080 0.000 2.046 34 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 34 L C 2.634 179.374 176.870 -0.217 0.000 1.077 34 L CA 1.874 56.654 54.840 -0.099 0.000 0.747 34 L CB -0.804 41.241 42.059 -0.024 0.000 0.896 34 L HN 0.437 nan 8.230 nan 0.000 0.432 35 K N 0.491 120.734 120.400 -0.261 0.000 2.280 35 K HA -0.190 4.130 4.320 -0.000 0.000 0.202 35 K C 1.206 177.545 176.600 -0.435 0.000 1.047 35 K CA 1.982 58.101 56.287 -0.279 0.000 0.942 35 K CB -0.142 32.231 32.500 -0.211 0.000 0.739 35 K HN 0.339 nan 8.250 nan 0.000 0.457 36 N N -0.391 117.851 118.700 -0.763 0.000 2.353 36 N HA 0.102 4.842 4.740 -0.000 0.000 0.185 36 N C 0.375 175.409 175.510 -0.794 0.000 1.098 36 N CA 0.743 53.205 53.050 -0.979 0.000 0.872 36 N CB 1.155 38.485 38.487 -1.929 0.000 0.970 36 N HN 0.440 nan 8.380 nan 0.000 0.467 37 G N -0.678 107.803 108.800 -0.532 0.000 2.130 37 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 37 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 37 G C -0.848 174.059 174.900 0.013 0.000 0.999 37 G CA -0.585 44.395 45.100 -0.200 0.000 0.686 37 G HN 0.107 nan 8.290 nan 0.000 0.515 38 W N 0.382 121.672 121.300 -0.016 0.000 2.351 38 W HA 0.605 5.265 4.660 0.000 0.000 0.311 38 W C 0.580 177.109 176.519 0.017 0.000 1.168 38 W CA -1.665 55.687 57.345 0.012 0.000 1.200 38 W CB 0.864 30.318 29.460 -0.009 0.000 1.221 38 W HN 0.097 nan 8.180 nan 0.000 0.519 39 V N 6.112 126.171 119.914 0.241 0.000 2.450 39 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 39 V C -1.719 174.436 176.094 0.102 0.000 1.019 39 V CA -1.139 61.193 62.300 0.053 0.000 1.062 39 V CB -0.202 31.498 31.823 -0.206 0.000 0.979 39 V HN 0.234 nan 8.190 nan 0.000 0.477 40 P HA 0.430 nan 4.420 nan 0.000 0.274 40 P C -0.601 176.747 177.300 0.080 0.000 1.237 40 P CA -0.376 62.770 63.100 0.077 0.000 0.793 40 P CB 0.845 32.594 31.700 0.080 0.000 0.977 41 C N 2.373 121.728 119.300 0.092 0.000 3.239 41 C HA 0.654 5.114 4.460 -0.000 0.000 0.329 41 C C -1.748 173.324 174.990 0.136 0.000 1.252 41 C CA -0.454 58.658 59.018 0.156 0.000 1.323 41 C CB 0.155 28.075 27.740 0.300 0.000 1.663 41 C HN 0.448 nan 8.230 nan 0.000 0.487 42 L N 3.538 124.893 121.223 0.219 0.000 2.334 42 L HA 0.726 5.066 4.340 -0.000 0.000 0.273 42 L C -0.102 176.974 176.870 0.344 0.000 1.013 42 L CA 0.310 55.279 54.840 0.215 0.000 0.816 42 L CB 1.711 43.889 42.059 0.199 0.000 1.278 42 L HN 0.734 nan 8.230 nan 0.000 0.431 43 E N 2.409 122.811 120.200 0.337 0.000 2.317 43 E HA 0.599 4.949 4.350 -0.000 0.000 0.270 43 E C -1.622 175.341 176.600 0.605 0.000 0.885 43 E CA -0.602 56.078 56.400 0.467 0.000 0.760 43 E CB 2.834 32.752 29.700 0.362 0.000 1.227 43 E HN 0.345 nan 8.360 nan 0.000 0.434 44 F N -0.304 119.818 119.950 0.286 0.000 2.685 44 F HA 0.800 5.327 4.527 0.000 0.000 0.315 44 F C -1.388 174.235 175.800 -0.295 0.000 1.126 44 F CA -1.036 57.006 58.000 0.070 0.000 0.950 44 F CB 1.748 40.765 39.000 0.029 0.000 1.360 44 F HN 0.357 nan 8.300 nan 0.000 0.469 45 E N -0.503 119.302 120.200 -0.658 0.000 2.388 45 E HA 0.386 4.736 4.350 -0.000 0.000 0.289 45 E C -0.740 175.670 176.600 -0.316 0.000 0.944 45 E CA 0.012 55.882 56.400 -0.882 0.000 0.792 45 E CB 1.750 30.306 29.700 -1.907 0.000 1.239 45 E HN 0.827 nan 8.360 nan 0.000 0.412 46 T N 0.623 115.037 114.554 -0.232 0.000 2.990 46 T HA 0.143 4.493 4.350 -0.000 0.000 0.249 46 T C 0.857 175.573 174.700 0.026 0.000 1.039 46 T CA 0.815 62.882 62.100 -0.055 0.000 1.036 46 T CB 0.036 68.867 68.868 -0.062 0.000 0.994 46 T HN 0.554 nan 8.240 nan 0.000 0.489 47 E N 0.334 120.510 120.200 -0.040 0.000 2.713 47 E HA 0.109 4.459 4.350 -0.000 0.000 0.201 47 E C -0.151 176.319 176.600 -0.217 0.000 0.935 47 E CA -0.328 56.013 56.400 -0.098 0.000 1.273 47 E CB -0.216 29.347 29.700 -0.227 0.000 1.221 47 E HN 0.505 nan 8.360 nan 0.000 0.547 48 H N 0.914 119.924 119.070 -0.099 0.000 2.821 48 H HA 0.320 4.876 4.556 -0.000 0.000 0.262 48 H C 0.853 176.012 175.328 -0.281 0.000 1.402 48 H CA 0.013 55.969 56.048 -0.153 0.000 1.293 48 H CB 1.280 30.938 29.762 -0.173 0.000 1.533 48 H HN 0.377 nan 8.280 nan 0.000 0.528 49 G N 2.485 110.953 108.800 -0.554 0.000 2.776 49 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.209 49 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.209 49 G C -0.187 174.136 174.900 -0.962 0.000 1.145 49 G CA 0.386 44.621 45.100 -1.441 0.000 0.791 49 G HN 0.319 nan 8.290 nan 0.000 0.530 50 F N -2.047 117.851 119.950 -0.088 0.000 2.631 50 F HA 0.399 4.926 4.527 -0.000 0.000 0.308 50 F C 0.026 175.891 175.800 0.109 0.000 1.097 50 F CA -1.214 56.767 58.000 -0.031 0.000 0.952 50 F CB 1.489 40.440 39.000 -0.082 0.000 1.307 50 F HN -0.263 nan 8.300 nan 0.000 0.450 51 V N 2.769 122.825 119.914 0.236 0.000 2.814 51 V HA -0.003 4.117 4.120 -0.000 0.000 0.307 51 V C -0.550 175.747 176.094 0.337 0.000 1.089 51 V CA 0.664 63.090 62.300 0.211 0.000 1.212 51 V CB -0.240 31.599 31.823 0.026 0.000 0.912 51 V HN 0.700 nan 8.190 nan 0.000 0.497 52 Y N 2.886 123.240 120.300 0.090 0.000 2.728 52 Y HA 0.828 5.378 4.550 -0.000 0.000 0.330 52 Y C -0.569 175.397 175.900 0.109 0.000 1.234 52 Y CA -2.324 55.826 58.100 0.084 0.000 1.070 52 Y CB 1.594 40.062 38.460 0.014 0.000 1.300 52 Y HN 0.403 nan 8.280 nan 0.000 0.467 53 R N 0.965 121.510 120.500 0.075 0.000 2.680 53 R HA 0.229 4.569 4.340 -0.000 0.000 0.278 53 R C -0.401 175.915 176.300 0.027 0.000 1.582 53 R CA -0.395 55.708 56.100 0.005 0.000 1.177 53 R CB 1.683 32.005 30.300 0.036 0.000 1.232 53 R HN 0.969 nan 8.270 nan 0.000 0.528 54 E N 1.534 121.709 120.200 -0.041 0.000 2.127 54 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 54 E C 0.550 177.147 176.600 -0.005 0.000 0.964 54 E CA 0.983 57.415 56.400 0.053 0.000 0.832 54 E CB 0.415 30.198 29.700 0.138 0.000 0.790 54 E HN 0.455 nan 8.360 nan 0.000 0.465 55 N N 0.093 118.763 118.700 -0.050 0.000 2.282 55 N HA 0.088 4.828 4.740 -0.000 0.000 0.185 55 N C -0.503 174.792 175.510 -0.359 0.000 1.099 55 N CA -0.002 52.956 53.050 -0.152 0.000 0.878 55 N CB 0.661 39.090 38.487 -0.098 0.000 0.993 55 N HN -0.030 nan 8.380 nan 0.000 0.481 56 N N -0.070 118.348 118.700 -0.471 0.000 3.171 56 N HA 0.099 4.839 4.740 -0.000 0.000 0.239 56 N C -1.484 173.840 175.510 -0.310 0.000 1.275 56 N CA -0.244 52.486 53.050 -0.532 0.000 0.920 56 N CB 1.039 38.923 38.487 -1.005 0.000 1.554 56 N HN -0.170 nan 8.380 nan 0.000 0.504 57 K N 0.580 120.858 120.400 -0.202 0.000 2.592 57 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 57 K C 0.246 176.772 176.600 -0.124 0.000 1.070 57 K CA -0.313 55.898 56.287 -0.128 0.000 1.062 57 K CB 0.660 33.111 32.500 -0.082 0.000 0.814 57 K HN 0.600 nan 8.250 nan 0.000 0.502 58 S N 1.029 116.653 115.700 -0.128 0.000 2.624 58 S HA 0.319 4.789 4.470 -0.000 0.000 0.263 58 S C -2.561 171.989 174.600 -0.084 0.000 1.287 58 S CA -1.194 56.953 58.200 -0.088 0.000 0.990 58 S CB 0.340 63.492 63.200 -0.080 0.000 0.950 58 S HN -0.122 nan 8.310 nan 0.000 0.561 59 P HA 0.218 nan 4.420 nan 0.000 0.256 59 P C 0.874 178.141 177.300 -0.053 0.000 1.173 59 P CA 1.563 64.637 63.100 -0.044 0.000 0.768 59 P CB -0.253 31.439 31.700 -0.013 0.000 0.758 60 G N 2.041 110.774 108.800 -0.112 0.000 2.157 60 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 60 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 60 G C -0.344 174.459 174.900 -0.162 0.000 0.982 60 G CA -0.417 44.659 45.100 -0.041 0.000 0.650 60 G HN 0.554 nan 8.290 nan 0.000 0.527 61 Y N 0.787 120.809 120.300 -0.464 0.000 2.330 61 Y HA 0.702 5.252 4.550 0.000 0.000 0.336 61 Y C -0.490 174.978 175.900 -0.719 0.000 1.036 61 Y CA -1.418 56.457 58.100 -0.376 0.000 1.125 61 Y CB 0.856 39.161 38.460 -0.259 0.000 1.194 61 Y HN 0.153 nan 8.280 nan 0.000 0.469 62 Y N 3.414 123.353 120.300 -0.601 0.000 2.534 62 Y HA 0.318 4.868 4.550 0.000 0.000 0.345 62 Y C -0.473 175.039 175.900 -0.646 0.000 1.031 62 Y CA -1.305 56.558 58.100 -0.394 0.000 1.022 62 Y CB 1.609 39.919 38.460 -0.250 0.000 1.292 62 Y HN 0.543 nan 8.280 nan 0.000 0.459 63 D N 0.205 120.357 120.400 -0.413 0.000 2.332 63 D HA 0.463 5.103 4.640 -0.000 0.000 0.252 63 D C 0.897 176.970 176.300 -0.377 0.000 1.050 63 D CA 0.928 54.577 54.000 -0.585 0.000 0.970 63 D CB 1.828 41.980 40.800 -1.080 0.000 1.141 63 D HN 0.867 nan 8.370 nan 0.000 0.485 64 G N 0.820 109.572 108.800 -0.079 0.000 2.234 64 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.235 64 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.235 64 G C 1.219 176.177 174.900 0.097 0.000 0.997 64 G CA 0.311 45.547 45.100 0.226 0.000 0.623 64 G HN 0.492 nan 8.290 nan 0.000 0.514 65 R N -0.693 119.739 120.500 -0.113 0.000 2.073 65 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 65 R C 0.754 176.919 176.300 -0.226 0.000 1.134 65 R CA 1.217 57.161 56.100 -0.261 0.000 0.952 65 R CB -0.247 29.810 30.300 -0.405 0.000 0.850 65 R HN 0.417 nan 8.270 nan 0.000 0.433 66 Y N -0.491 119.820 120.300 0.017 0.000 2.411 66 Y HA -0.050 4.500 4.550 -0.000 0.000 0.333 66 Y C 0.439 176.515 175.900 0.293 0.000 1.186 66 Y CA -0.279 57.870 58.100 0.081 0.000 1.381 66 Y CB 0.248 38.745 38.460 0.063 0.000 1.273 66 Y HN 0.012 nan 8.280 nan 0.000 0.546 67 W N 0.134 121.505 121.300 0.120 0.000 2.958 67 W HA 0.453 5.113 4.660 -0.000 0.000 0.339 67 W C -0.486 176.006 176.519 -0.046 0.000 1.174 67 W CA -1.445 55.895 57.345 -0.008 0.000 1.064 67 W CB 0.819 30.255 29.460 -0.041 0.000 1.471 67 W HN 0.174 nan 8.180 nan 0.000 0.599 68 T N 2.654 117.169 114.554 -0.065 0.000 2.832 68 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 68 T C 0.248 175.010 174.700 0.103 0.000 0.968 68 T CA -0.380 61.626 62.100 -0.158 0.000 1.107 68 T CB 0.279 68.766 68.868 -0.636 0.000 0.916 68 T HN 0.193 nan 8.240 nan 0.000 0.517 69 M N 4.359 124.078 119.600 0.198 0.000 2.219 69 M HA 0.160 4.640 4.480 -0.000 0.000 0.353 69 M C -0.549 176.011 176.300 0.434 0.000 1.304 69 M CA -0.289 55.189 55.300 0.297 0.000 1.115 69 M CB 0.407 33.121 32.600 0.189 0.000 1.664 69 M HN 0.679 nan 8.290 nan 0.000 0.459 70 W N 8.389 129.891 121.300 0.336 0.000 2.314 70 W HA 0.249 4.909 4.660 -0.000 0.000 0.310 70 W C -0.105 176.492 176.519 0.130 0.000 1.075 70 W CA -0.351 57.130 57.345 0.225 0.000 1.253 70 W CB 0.688 30.196 29.460 0.080 0.000 1.238 70 W HN 0.878 nan 8.180 nan 0.000 0.440 71 K N 1.767 121.894 120.400 -0.455 0.000 1.804 71 K HA -0.320 4.000 4.320 -0.000 0.000 0.138 71 K C -0.027 176.552 176.600 -0.035 0.000 0.925 71 K CA 1.789 57.895 56.287 -0.300 0.000 0.308 71 K CB -1.348 30.947 32.500 -0.342 0.000 0.710 71 K HN 0.536 nan 8.250 nan 0.000 0.806 72 L N 0.577 121.826 121.223 0.044 0.000 2.277 72 L HA 0.469 4.809 4.340 -0.000 0.000 0.254 72 L C -2.464 174.476 176.870 0.116 0.000 1.044 72 L CA -2.184 52.711 54.840 0.091 0.000 0.842 72 L CB 1.963 44.080 42.059 0.095 0.000 1.422 72 L HN 0.270 nan 8.230 nan 0.000 0.422 73 P HA 0.183 nan 4.420 nan 0.000 0.271 73 P C -0.753 176.487 177.300 -0.100 0.000 1.220 73 P CA 0.153 63.217 63.100 -0.060 0.000 0.768 73 P CB 0.371 31.900 31.700 -0.285 0.000 0.848 74 M N 3.579 123.126 119.600 -0.088 0.000 3.213 74 M HA 0.209 4.689 4.480 -0.000 0.000 0.275 74 M C -0.388 175.872 176.300 -0.067 0.000 1.424 74 M CA -0.269 55.031 55.300 -0.001 0.000 1.561 74 M CB -0.700 31.928 32.600 0.047 0.000 1.109 74 M HN 0.227 nan 8.290 nan 0.000 0.552 75 F N 1.223 121.217 119.950 0.073 0.000 2.578 75 F HA 0.195 4.722 4.527 -0.000 0.000 0.376 75 F C 1.614 177.446 175.800 0.054 0.000 1.085 75 F CA 0.966 59.002 58.000 0.060 0.000 1.260 75 F CB 0.356 39.376 39.000 0.034 0.000 1.095 75 F HN 0.786 nan 8.300 nan 0.000 0.573 76 G N 2.522 111.448 108.800 0.209 0.000 2.338 76 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.296 76 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.296 76 G C 0.059 175.013 174.900 0.091 0.000 1.040 76 G CA -0.145 45.034 45.100 0.132 0.000 1.004 76 G HN 0.954 nan 8.290 nan 0.000 0.509 77 C N 0.646 119.989 119.300 0.072 0.000 2.593 77 C HA 0.686 5.146 4.460 -0.000 0.000 0.409 77 C C 2.066 177.085 174.990 0.048 0.000 1.304 77 C CA 0.858 59.912 59.018 0.059 0.000 2.007 77 C CB 0.316 28.089 27.740 0.054 0.000 2.614 77 C HN 0.899 nan 8.230 nan 0.000 0.585 78 T N 0.237 114.816 114.554 0.042 0.000 2.978 78 T HA 0.208 4.558 4.350 -0.000 0.000 0.248 78 T C -0.027 174.689 174.700 0.027 0.000 1.018 78 T CA 0.151 62.269 62.100 0.030 0.000 1.026 78 T CB -0.030 68.855 68.868 0.027 0.000 1.032 78 T HN 0.863 nan 8.240 nan 0.000 0.485 79 D N 0.874 121.293 120.400 0.032 0.000 2.629 79 D HA 0.525 5.165 4.640 -0.000 0.000 0.250 79 D C 1.028 177.352 176.300 0.041 0.000 1.126 79 D CA -0.647 53.372 54.000 0.032 0.000 0.852 79 D CB 2.155 42.971 40.800 0.027 0.000 1.335 79 D HN 0.096 nan 8.370 nan 0.000 0.518 80 A N 2.779 125.625 122.820 0.044 0.000 2.104 80 A HA -0.230 4.090 4.320 -0.000 0.000 0.223 80 A C 1.889 179.505 177.584 0.054 0.000 1.164 80 A CA 2.077 54.149 52.037 0.058 0.000 0.659 80 A CB -0.875 18.163 19.000 0.063 0.000 0.808 80 A HN 0.716 nan 8.150 nan 0.000 0.465 81 T N -0.120 114.459 114.554 0.042 0.000 2.833 81 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 81 T C 1.923 176.646 174.700 0.039 0.000 1.054 81 T CA 1.662 63.784 62.100 0.036 0.000 1.135 81 T CB -0.261 68.624 68.868 0.029 0.000 0.869 81 T HN 0.719 nan 8.240 nan 0.000 0.466 82 Q N 0.393 120.220 119.800 0.044 0.000 2.030 82 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 82 Q C 2.606 178.640 176.000 0.058 0.000 0.986 82 Q CA 1.364 57.198 55.803 0.051 0.000 0.843 82 Q CB -0.580 28.191 28.738 0.055 0.000 0.904 82 Q HN 0.344 nan 8.270 nan 0.000 0.420 83 V N 0.801 120.753 119.914 0.062 0.000 2.255 83 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 83 V C 2.190 178.309 176.094 0.041 0.000 1.051 83 V CA 1.625 63.964 62.300 0.064 0.000 1.018 83 V CB -0.528 31.342 31.823 0.079 0.000 0.641 83 V HN 0.294 nan 8.190 nan 0.000 0.445 84 L N 0.270 121.518 121.223 0.042 0.000 2.127 84 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 84 L C 2.491 179.358 176.870 -0.006 0.000 1.089 84 L CA 2.118 56.972 54.840 0.024 0.000 0.757 84 L CB -0.908 41.171 42.059 0.034 0.000 0.899 84 L HN 0.290 nan 8.230 nan 0.000 0.434 85 A N -1.116 121.708 122.820 0.007 0.000 1.908 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 85 A C 2.188 179.761 177.584 -0.018 0.000 1.181 85 A CA 1.673 53.710 52.037 -0.000 0.000 0.627 85 A CB -0.469 18.545 19.000 0.023 0.000 0.818 85 A HN 0.424 nan 8.150 nan 0.000 0.445 86 E N -0.107 120.093 120.200 0.000 0.000 2.077 86 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 86 E C 2.207 178.665 176.600 -0.236 0.000 0.989 86 E CA 1.388 57.773 56.400 -0.025 0.000 0.800 86 E CB -0.642 29.096 29.700 0.065 0.000 0.746 86 E HN 0.412 nan 8.360 nan 0.000 0.452 87 V N 1.083 120.879 119.914 -0.196 0.000 2.490 87 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 87 V C 2.307 178.223 176.094 -0.297 0.000 1.061 87 V CA 1.722 63.861 62.300 -0.269 0.000 1.064 87 V CB -0.419 31.326 31.823 -0.131 0.000 0.670 87 V HN 0.135 nan 8.190 nan 0.000 0.461 88 E N 0.173 120.254 120.200 -0.198 0.000 2.152 88 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 88 E C 2.181 178.656 176.600 -0.209 0.000 0.983 88 E CA 0.980 57.269 56.400 -0.185 0.000 0.818 88 E CB -0.113 29.525 29.700 -0.103 0.000 0.758 88 E HN 0.610 nan 8.360 nan 0.000 0.467 89 E N -0.123 119.966 120.200 -0.185 0.000 2.005 89 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 89 E C 2.038 178.441 176.600 -0.329 0.000 1.010 89 E CA 1.144 57.459 56.400 -0.142 0.000 0.825 89 E CB -0.336 29.384 29.700 0.034 0.000 0.769 89 E HN 0.320 nan 8.360 nan 0.000 0.456 90 A N 1.659 123.993 122.820 -0.810 0.000 1.927 90 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 90 A C 1.987 179.251 177.584 -0.533 0.000 1.185 90 A CA 2.249 53.627 52.037 -1.099 0.000 0.639 90 A CB -0.559 17.467 19.000 -1.623 0.000 0.820 90 A HN 0.175 nan 8.150 nan 0.000 0.451 91 K N -0.138 119.938 120.400 -0.539 0.000 2.057 91 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 91 K C 1.997 178.360 176.600 -0.396 0.000 1.049 91 K CA 1.810 57.711 56.287 -0.645 0.000 0.931 91 K CB -0.189 31.839 32.500 -0.788 0.000 0.714 91 K HN 0.663 nan 8.250 nan 0.000 0.440 92 K N 0.832 121.059 120.400 -0.289 0.000 2.217 92 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 92 K C 1.876 178.361 176.600 -0.192 0.000 1.051 92 K CA 1.324 57.493 56.287 -0.196 0.000 0.952 92 K CB -0.240 32.174 32.500 -0.143 0.000 0.736 92 K HN 0.058 nan 8.250 nan 0.000 0.453 93 A N -0.207 122.478 122.820 -0.224 0.000 1.929 93 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 93 A C -0.001 177.244 177.584 -0.565 0.000 1.176 93 A CA 0.707 52.541 52.037 -0.338 0.000 0.628 93 A CB -0.300 18.584 19.000 -0.193 0.000 0.816 93 A HN 0.358 nan 8.150 nan 0.000 0.444 94 Y N -1.737 118.498 120.300 -0.108 0.000 2.541 94 Y HA 0.365 4.915 4.550 -0.000 0.000 0.350 94 Y C -2.467 173.387 175.900 -0.077 0.000 1.075 94 Y CA -2.100 55.971 58.100 -0.049 0.000 1.302 94 Y CB 1.470 39.928 38.460 -0.003 0.000 1.094 94 Y HN 0.127 nan 8.280 nan 0.000 0.579 95 P HA 0.027 nan 4.420 nan 0.000 0.251 95 P C 0.464 177.871 177.300 0.178 0.000 1.223 95 P CA 0.696 63.860 63.100 0.107 0.000 0.796 95 P CB 0.562 32.286 31.700 0.039 0.000 1.068 96 Q N -0.886 118.981 119.800 0.112 0.000 2.319 96 Q HA 0.298 4.638 4.340 -0.000 0.000 0.202 96 Q C 0.850 176.795 176.000 -0.093 0.000 0.896 96 Q CA -0.062 55.727 55.803 -0.023 0.000 0.942 96 Q CB -0.504 28.229 28.738 -0.008 0.000 1.083 96 Q HN 0.055 nan 8.270 nan 0.000 0.510 97 A N 0.341 123.222 122.820 0.103 0.000 2.366 97 A HA 0.310 4.630 4.320 -0.000 0.000 0.249 97 A C -0.755 176.805 177.584 -0.040 0.000 1.084 97 A CA -0.296 51.791 52.037 0.085 0.000 0.794 97 A CB 0.335 19.476 19.000 0.236 0.000 1.034 97 A HN 0.364 nan 8.150 nan 0.000 0.491 98 W N 1.000 122.203 121.300 -0.161 0.000 2.478 98 W HA 0.564 5.224 4.660 -0.000 0.000 0.318 98 W C -0.859 175.643 176.519 -0.028 0.000 1.062 98 W CA -0.239 56.980 57.345 -0.209 0.000 1.210 98 W CB 1.517 30.725 29.460 -0.420 0.000 1.325 98 W HN 0.405 nan 8.180 nan 0.000 0.496 99 I N 4.126 124.901 120.570 0.342 0.000 2.569 99 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 99 I C -0.138 176.135 176.117 0.260 0.000 1.028 99 I CA -1.031 60.444 61.300 0.292 0.000 1.082 99 I CB 2.244 40.326 38.000 0.138 0.000 1.264 99 I HN 0.341 nan 8.210 nan 0.000 0.429 100 R N 5.368 125.992 120.500 0.207 0.000 2.774 100 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 100 R C -1.739 174.460 176.300 -0.168 0.000 1.000 100 R CA -0.891 55.198 56.100 -0.019 0.000 0.906 100 R CB 1.926 32.188 30.300 -0.064 0.000 1.227 100 R HN 0.452 nan 8.270 nan 0.000 0.468 101 I N 2.990 123.273 120.570 -0.478 0.000 2.474 101 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 101 I C -0.035 175.812 176.117 -0.450 0.000 1.005 101 I CA -1.154 59.878 61.300 -0.447 0.000 1.113 101 I CB 1.892 39.523 38.000 -0.615 0.000 1.289 101 I HN 0.640 nan 8.210 nan 0.000 0.436 102 I N 1.895 122.312 120.570 -0.255 0.000 3.002 102 I HA 0.985 5.155 4.170 -0.000 0.000 0.310 102 I C -0.526 175.430 176.117 -0.269 0.000 1.087 102 I CA -0.724 60.397 61.300 -0.299 0.000 1.017 102 I CB 2.475 40.253 38.000 -0.370 0.000 1.226 102 I HN 0.568 nan 8.210 nan 0.000 0.443 103 G N 2.999 111.578 108.800 -0.368 0.000 2.741 103 G HA2 0.637 4.597 3.960 -0.000 0.000 0.293 103 G HA3 0.637 4.597 3.960 -0.000 0.000 0.293 103 G C -1.662 173.003 174.900 -0.390 0.000 1.457 103 G CA -0.422 44.560 45.100 -0.197 0.000 1.098 103 G HN 0.467 nan 8.290 nan 0.000 0.536 104 F N 1.084 121.006 119.950 -0.047 0.000 2.399 104 F HA 0.409 4.936 4.527 -0.000 0.000 0.334 104 F C 0.315 176.082 175.800 -0.054 0.000 1.097 104 F CA -0.732 57.220 58.000 -0.080 0.000 1.076 104 F CB 2.343 41.322 39.000 -0.034 0.000 1.162 104 F HN 0.408 nan 8.300 nan 0.000 0.495 105 D N 2.331 122.753 120.400 0.037 0.000 2.485 105 D HA 0.050 4.690 4.640 -0.000 0.000 0.256 105 D C 1.058 177.447 176.300 0.148 0.000 1.141 105 D CA -0.434 53.603 54.000 0.061 0.000 0.942 105 D CB -0.062 40.602 40.800 -0.225 0.000 1.003 105 D HN 0.488 nan 8.370 nan 0.000 0.507 106 N N 2.789 121.612 118.700 0.206 0.000 2.132 106 N HA -0.265 4.475 4.740 -0.000 0.000 0.191 106 N C 1.619 177.200 175.510 0.119 0.000 1.015 106 N CA 2.553 55.702 53.050 0.165 0.000 0.864 106 N CB -0.601 37.997 38.487 0.186 0.000 1.006 106 N HN 0.347 nan 8.380 nan 0.000 0.430 107 V N -1.173 118.815 119.914 0.122 0.000 2.307 107 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 107 V C 2.540 178.679 176.094 0.075 0.000 1.045 107 V CA 1.881 64.237 62.300 0.093 0.000 1.024 107 V CB -1.047 30.835 31.823 0.098 0.000 0.651 107 V HN 0.220 nan 8.190 nan 0.000 0.449 108 R N 0.159 120.703 120.500 0.074 0.000 2.334 108 R HA 0.082 4.422 4.340 -0.000 0.000 0.220 108 R C 1.421 177.747 176.300 0.043 0.000 0.917 108 R CA 0.505 56.635 56.100 0.050 0.000 1.073 108 R CB -0.231 30.094 30.300 0.041 0.000 1.056 108 R HN 0.676 nan 8.270 nan 0.000 0.506 109 Q N -0.787 119.050 119.800 0.061 0.000 2.436 109 Q HA -0.175 4.165 4.340 -0.000 0.000 0.264 109 Q C -1.455 174.588 176.000 0.071 0.000 1.093 109 Q CA 1.179 57.025 55.803 0.073 0.000 0.994 109 Q CB -1.761 27.009 28.738 0.054 0.000 1.434 109 Q HN 0.225 nan 8.270 nan 0.000 0.520 110 V N -0.116 119.820 119.914 0.037 0.000 2.834 110 V HA 0.493 4.613 4.120 -0.000 0.000 0.313 110 V C 0.553 176.630 176.094 -0.028 0.000 1.060 110 V CA -0.309 61.987 62.300 -0.007 0.000 0.989 110 V CB 1.665 33.448 31.823 -0.067 0.000 1.041 110 V HN 0.392 nan 8.190 nan 0.000 0.459 111 Q N 0.916 120.662 119.800 -0.091 0.000 2.259 111 Q HA 0.376 4.716 4.340 -0.000 0.000 0.246 111 Q C 0.326 176.128 176.000 -0.330 0.000 0.920 111 Q CA -0.161 55.474 55.803 -0.279 0.000 0.895 111 Q CB 1.279 29.835 28.738 -0.304 0.000 1.220 111 Q HN 1.086 nan 8.270 nan 0.000 0.439 112 C N 2.960 121.980 119.300 -0.467 0.000 3.772 112 C HA 0.636 5.096 4.460 -0.000 0.000 0.293 112 C C -0.310 174.416 174.990 -0.440 0.000 1.659 112 C CA -0.662 58.038 59.018 -0.531 0.000 1.810 112 C CB -0.104 27.066 27.740 -0.951 0.000 3.059 112 C HN 0.655 nan 8.230 nan 0.000 0.617 113 I N 1.105 121.498 120.570 -0.295 0.000 2.918 113 I HA 0.667 4.837 4.170 -0.000 0.000 0.301 113 I C -1.165 174.901 176.117 -0.086 0.000 1.312 113 I CA 0.373 61.636 61.300 -0.061 0.000 1.007 113 I CB 2.228 40.296 38.000 0.112 0.000 1.281 113 I HN 0.298 nan 8.210 nan 0.000 0.440 114 S N 5.391 121.120 115.700 0.048 0.000 2.556 114 S HA 0.841 5.311 4.470 -0.000 0.000 0.280 114 S C -1.815 172.891 174.600 0.177 0.000 1.141 114 S CA -0.405 57.761 58.200 -0.056 0.000 0.883 114 S CB 1.197 64.320 63.200 -0.128 0.000 1.103 114 S HN 0.533 nan 8.310 nan 0.000 0.453 115 F N 1.486 121.419 119.950 -0.028 0.000 2.714 115 F HA 0.586 5.113 4.527 0.000 0.000 0.313 115 F C -1.334 174.476 175.800 0.015 0.000 1.104 115 F CA -1.205 56.800 58.000 0.008 0.000 1.005 115 F CB -0.000 39.019 39.000 0.032 0.000 1.268 115 F HN 0.524 nan 8.300 nan 0.000 0.449 116 I N 2.506 123.146 120.570 0.116 0.000 2.720 116 I HA 0.668 4.838 4.170 -0.000 0.000 0.287 116 I C 0.615 176.810 176.117 0.130 0.000 1.090 116 I CA 0.255 61.578 61.300 0.039 0.000 1.384 116 I CB 1.775 39.774 38.000 -0.002 0.000 1.420 116 I HN 0.937 nan 8.210 nan 0.000 0.575 117 A N 5.492 128.362 122.820 0.084 0.000 2.138 117 A HA 0.255 4.575 4.320 -0.000 0.000 0.203 117 A C -0.217 177.467 177.584 0.166 0.000 1.286 117 A CA 0.202 52.320 52.037 0.135 0.000 0.929 117 A CB 0.059 19.100 19.000 0.070 0.000 0.975 117 A HN 0.719 nan 8.150 nan 0.000 0.480 118 Y N -0.560 119.734 120.300 -0.010 0.000 2.581 118 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 118 Y C -1.642 174.207 175.900 -0.085 0.000 1.108 118 Y CA -1.194 56.879 58.100 -0.045 0.000 1.033 118 Y CB 1.111 39.529 38.460 -0.069 0.000 1.318 118 Y HN -0.024 nan 8.280 nan 0.000 0.459 119 K N 5.399 125.182 120.400 -1.029 0.000 2.435 119 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 119 K C -2.852 173.030 176.600 -1.197 0.000 0.954 119 K CA -2.146 53.579 56.287 -0.936 0.000 0.820 119 K CB 2.022 34.254 32.500 -0.447 0.000 1.292 119 K HN 0.367 nan 8.250 nan 0.000 0.436 120 P HA -0.007 nan 4.420 nan 0.000 0.273 120 P C -0.632 176.566 177.300 -0.170 0.000 1.250 120 P CA -0.249 62.569 63.100 -0.470 0.000 0.793 120 P CB 0.495 31.892 31.700 -0.505 0.000 1.011 121 E N 0.496 120.641 120.200 -0.091 0.000 2.694 121 E HA 0.038 4.388 4.350 -0.000 0.000 0.250 121 E C 1.103 177.661 176.600 -0.070 0.000 0.963 121 E CA 1.478 57.843 56.400 -0.057 0.000 0.949 121 E CB -0.746 28.928 29.700 -0.044 0.000 0.911 121 E HN 0.782 nan 8.360 nan 0.000 0.500 122 G N 3.667 112.417 108.800 -0.084 0.000 2.248 122 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 122 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 122 G C -0.549 174.189 174.900 -0.269 0.000 1.082 122 G CA 0.399 45.403 45.100 -0.161 0.000 0.863 122 G HN 0.460 nan 8.290 nan 0.000 0.495 123 Y N 0.000 120.306 120.300 0.009 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.178 58.100 0.129 0.000 1.940 123 Y CB 0.000 38.585 38.460 0.208 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758