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 2b2g_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.174 115.928 115.700 0.091 0.000 2.604 2 S HA 0.471 4.941 4.470 0.000 0.000 0.296 2 S C -0.698 173.987 174.600 0.142 0.000 1.097 2 S CA 0.174 58.452 58.200 0.130 0.000 0.883 2 S CB 0.772 64.056 63.200 0.140 0.000 1.081 2 S HN 1.774 nan 8.310 nan 0.000 0.448 3 N N 2.500 121.311 118.700 0.185 0.000 2.177 3 N HA 0.131 4.871 4.740 0.000 0.000 0.218 3 N C -0.310 175.404 175.510 0.340 0.000 1.182 3 N CA -0.186 52.980 53.050 0.193 0.000 0.882 3 N CB 0.013 38.584 38.487 0.141 0.000 1.052 3 N HN 0.403 nan 8.380 nan 0.000 0.519 4 F N 3.315 123.350 119.950 0.143 0.000 2.573 4 F HA 0.418 4.945 4.527 0.000 0.000 0.349 4 F C 0.027 175.920 175.800 0.155 0.000 1.213 4 F CA -0.699 57.366 58.000 0.109 0.000 1.300 4 F CB -0.622 38.324 39.000 -0.090 0.000 1.661 4 F HN 0.041 nan 8.300 nan 0.000 0.616 5 T N -0.194 114.509 114.554 0.248 0.000 2.858 5 T HA 0.334 4.684 4.350 0.000 0.000 0.285 5 T C -0.490 174.434 174.700 0.373 0.000 1.052 5 T CA -0.983 61.202 62.100 0.143 0.000 1.009 5 T CB 1.511 70.460 68.868 0.134 0.000 1.241 5 T HN 0.389 nan 8.240 nan 0.000 0.542 6 Q N 0.473 120.392 119.800 0.199 0.000 2.352 6 Q HA 0.499 4.839 4.340 0.000 0.000 0.260 6 Q C -1.268 174.877 176.000 0.242 0.000 0.976 6 Q CA -0.532 55.383 55.803 0.186 0.000 0.881 6 Q CB 0.168 28.935 28.738 0.047 0.000 1.235 6 Q HN 0.650 nan 8.270 nan 0.000 0.419 7 F N -0.065 119.868 119.950 -0.028 0.000 2.686 7 F HA 0.545 5.072 4.527 -0.000 0.000 0.311 7 F C -1.758 173.973 175.800 -0.116 0.000 1.128 7 F CA -1.337 56.609 58.000 -0.090 0.000 0.946 7 F CB 0.691 39.602 39.000 -0.148 0.000 1.336 7 F HN 0.136 nan 8.300 nan 0.000 0.457 8 V N 3.430 123.357 119.914 0.022 0.000 2.408 8 V HA 0.114 4.234 4.120 0.000 0.000 0.267 8 V C 0.618 176.664 176.094 -0.081 0.000 1.047 8 V CA -0.099 62.136 62.300 -0.107 0.000 0.937 8 V CB 0.755 32.554 31.823 -0.039 0.000 0.999 8 V HN 0.896 nan 8.190 nan 0.000 0.472 9 L N 6.669 127.717 121.223 -0.292 0.000 2.168 9 L HA 0.263 4.603 4.340 0.000 0.000 0.203 9 L C 0.671 177.464 176.870 -0.128 0.000 1.078 9 L CA 1.693 56.415 54.840 -0.196 0.000 0.780 9 L CB 0.503 42.357 42.059 -0.342 0.000 0.939 9 L HN 0.432 nan 8.230 nan 0.000 0.451 10 V N 0.925 120.718 119.914 -0.201 0.000 2.487 10 V HA 0.342 4.462 4.120 0.000 0.000 0.298 10 V C -1.161 174.866 176.094 -0.112 0.000 1.028 10 V CA -0.866 61.350 62.300 -0.140 0.000 0.860 10 V CB 1.403 33.116 31.823 -0.183 0.000 0.991 10 V HN 0.087 nan 8.190 nan 0.000 0.427 11 D N 3.879 124.241 120.400 -0.063 0.000 2.443 11 D HA 0.253 4.893 4.640 0.000 0.000 0.221 11 D C -0.055 176.222 176.300 -0.039 0.000 1.097 11 D CA -0.242 53.728 54.000 -0.049 0.000 0.865 11 D CB 0.697 41.479 40.800 -0.031 0.000 1.034 11 D HN 0.427 nan 8.370 nan 0.000 0.511 12 N N 2.986 121.660 118.700 -0.043 0.000 2.671 12 N HA 0.278 5.018 4.740 0.000 0.000 0.303 12 N C 1.053 176.547 175.510 -0.026 0.000 1.351 12 N CA 0.208 53.240 53.050 -0.031 0.000 0.991 12 N CB 0.990 39.457 38.487 -0.033 0.000 1.307 12 N HN 0.732 nan 8.380 nan 0.000 0.512 13 G N 0.956 109.742 108.800 -0.023 0.000 4.163 13 G HA2 -0.304 3.656 3.960 0.000 0.000 0.300 13 G HA3 -0.304 3.656 3.960 0.000 0.000 0.300 13 G C 0.534 175.420 174.900 -0.023 0.000 1.488 13 G CA 0.186 45.275 45.100 -0.019 0.000 1.052 13 G HN 0.575 nan 8.290 nan 0.000 0.687 14 G N -0.853 107.932 108.800 -0.024 0.000 4.517 14 G HA2 0.577 4.537 3.960 0.000 0.000 0.258 14 G HA3 0.577 4.537 3.960 0.000 0.000 0.258 14 G C 0.790 175.674 174.900 -0.028 0.000 1.038 14 G CA 1.629 46.714 45.100 -0.026 0.000 0.810 14 G HN 1.685 nan 8.290 nan 0.000 0.383 15 T N -2.936 111.601 114.554 -0.029 0.000 3.571 15 T HA 0.270 4.620 4.350 0.000 0.000 0.217 15 T C 2.327 177.004 174.700 -0.038 0.000 0.925 15 T CA 1.337 63.419 62.100 -0.029 0.000 1.376 15 T CB -0.499 68.356 68.868 -0.022 0.000 1.375 15 T HN 0.284 nan 8.240 nan 0.000 0.404 16 G N 1.874 110.652 108.800 -0.037 0.000 2.615 16 G HA2 0.018 3.978 3.960 0.000 0.000 0.213 16 G HA3 0.018 3.978 3.960 0.000 0.000 0.213 16 G C -0.104 174.752 174.900 -0.073 0.000 1.135 16 G CA 0.051 45.124 45.100 -0.045 0.000 0.772 16 G HN 0.590 nan 8.290 nan 0.000 0.542 17 D N 0.220 120.574 120.400 -0.076 0.000 2.819 17 D HA 0.071 4.711 4.640 0.000 0.000 0.236 17 D C 0.314 176.520 176.300 -0.155 0.000 1.181 17 D CA 0.413 54.350 54.000 -0.104 0.000 0.855 17 D CB 0.957 41.707 40.800 -0.083 0.000 1.146 17 D HN -0.053 nan 8.370 nan 0.000 0.540 18 V N 4.042 123.816 119.914 -0.233 0.000 2.368 18 V HA 0.182 4.302 4.120 0.000 0.000 0.266 18 V C 0.732 176.616 176.094 -0.351 0.000 1.045 18 V CA -0.192 61.888 62.300 -0.367 0.000 0.899 18 V CB 1.241 32.652 31.823 -0.687 0.000 1.006 18 V HN 0.455 nan 8.190 nan 0.000 0.470 19 T N 4.771 119.154 114.554 -0.286 0.000 2.824 19 T HA 0.536 4.886 4.350 0.000 0.000 0.280 19 T C -0.523 173.997 174.700 -0.300 0.000 0.995 19 T CA -0.301 61.629 62.100 -0.282 0.000 1.009 19 T CB 1.905 70.667 68.868 -0.178 0.000 0.955 19 T HN 0.408 nan 8.240 nan 0.000 0.452 20 V N 2.467 122.127 119.914 -0.423 0.000 2.540 20 V HA 0.848 4.968 4.120 0.000 0.000 0.302 20 V C -0.592 175.405 176.094 -0.162 0.000 1.035 20 V CA -0.546 61.566 62.300 -0.313 0.000 0.873 20 V CB 1.242 32.799 31.823 -0.443 0.000 0.992 20 V HN 1.104 nan 8.190 nan 0.000 0.428 21 A N 7.466 130.294 122.820 0.013 0.000 2.356 21 A HA 0.987 5.307 4.320 0.000 0.000 0.323 21 A C -2.894 174.692 177.584 0.004 0.000 1.119 21 A CA -2.095 49.979 52.037 0.062 0.000 0.790 21 A CB 1.692 20.674 19.000 -0.029 0.000 1.273 21 A HN 0.681 nan 8.150 nan 0.000 0.452 22 P HA 0.019 nan 4.420 nan 0.000 0.266 22 P C 0.628 177.740 177.300 -0.313 0.000 1.193 22 P CA 0.989 63.620 63.100 -0.782 0.000 0.770 22 P CB 0.844 31.716 31.700 -1.381 0.000 0.836 23 S N 0.782 116.391 115.700 -0.152 0.000 2.918 23 S HA 0.148 4.618 4.470 0.000 0.000 0.264 23 S C 0.241 174.883 174.600 0.070 0.000 1.078 23 S CA -0.123 58.068 58.200 -0.015 0.000 0.918 23 S CB 0.108 63.320 63.200 0.020 0.000 0.882 23 S HN 0.571 nan 8.310 nan 0.000 0.466 24 N N -0.330 118.460 118.700 0.151 0.000 2.815 24 N HA 0.267 5.007 4.740 0.000 0.000 0.253 24 N C -2.348 173.280 175.510 0.197 0.000 1.202 24 N CA -0.273 52.879 53.050 0.171 0.000 0.925 24 N CB 1.517 40.064 38.487 0.099 0.000 1.622 24 N HN 0.148 nan 8.380 nan 0.000 0.497 25 F N 2.113 122.017 119.950 -0.078 0.000 2.566 25 F HA 0.581 5.108 4.527 -0.000 0.000 0.347 25 F C -0.883 174.816 175.800 -0.169 0.000 1.515 25 F CA -0.797 57.039 58.000 -0.274 0.000 1.103 25 F CB -0.186 38.455 39.000 -0.598 0.000 1.385 25 F HN 0.578 nan 8.300 nan 0.000 0.560 26 A N 1.482 124.362 122.820 0.101 0.000 2.306 26 A HA 0.549 4.869 4.320 0.000 0.000 0.314 26 A C 0.489 178.070 177.584 -0.005 0.000 1.164 26 A CA -0.268 51.760 52.037 -0.014 0.000 0.822 26 A CB 0.135 19.138 19.000 0.004 0.000 1.130 26 A HN 0.581 nan 8.150 nan 0.000 0.496 27 N N 0.337 118.994 118.700 -0.071 0.000 2.740 27 N HA -0.166 4.574 4.740 0.000 0.000 0.248 27 N C 0.797 176.297 175.510 -0.015 0.000 1.062 27 N CA 2.042 55.063 53.050 -0.047 0.000 0.704 27 N CB -1.328 37.153 38.487 -0.011 0.000 0.968 27 N HN 2.051 nan 8.380 nan 0.000 0.547 28 G N -2.385 106.379 108.800 -0.060 0.000 2.187 28 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 28 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 28 G C -0.000 175.064 174.900 0.274 0.000 1.000 28 G CA 0.505 45.656 45.100 0.084 0.000 0.718 28 G HN 0.598 nan 8.290 nan 0.000 0.519 29 V N 0.743 120.820 119.914 0.272 0.000 2.326 29 V HA 0.738 4.858 4.120 0.000 0.000 0.281 29 V C 0.680 176.827 176.094 0.088 0.000 1.015 29 V CA -0.540 61.860 62.300 0.168 0.000 0.823 29 V CB 1.173 33.062 31.823 0.110 0.000 1.009 29 V HN 0.947 nan 8.190 nan 0.000 0.436 30 A N 4.273 126.937 122.820 -0.261 0.000 2.388 30 A HA 0.667 4.987 4.320 0.000 0.000 0.257 30 A C 0.020 177.468 177.584 -0.225 0.000 1.095 30 A CA -0.196 51.389 52.037 -0.753 0.000 0.791 30 A CB 0.528 18.789 19.000 -1.232 0.000 1.029 30 A HN 0.872 nan 8.150 nan 0.000 0.489 31 E N 2.290 122.379 120.200 -0.185 0.000 2.275 31 E HA 0.427 4.777 4.350 0.000 0.000 0.270 31 E C -1.674 174.949 176.600 0.039 0.000 0.882 31 E CA -0.539 55.911 56.400 0.084 0.000 0.758 31 E CB 1.171 30.935 29.700 0.106 0.000 1.195 31 E HN 0.748 nan 8.360 nan 0.000 0.419 32 W N 5.238 126.631 121.300 0.155 0.000 2.666 32 W HA 0.532 5.192 4.660 -0.000 0.000 0.334 32 W C -0.576 175.957 176.519 0.024 0.000 1.051 32 W CA -0.818 56.567 57.345 0.066 0.000 1.224 32 W CB 1.762 31.262 29.460 0.066 0.000 1.405 32 W HN 0.376 nan 8.180 nan 0.000 0.513 33 I N 2.109 122.793 120.570 0.190 0.000 2.686 33 I HA 0.119 4.289 4.170 0.000 0.000 0.295 33 I C 0.520 176.670 176.117 0.056 0.000 1.114 33 I CA -0.774 60.594 61.300 0.114 0.000 1.038 33 I CB 1.796 39.844 38.000 0.079 0.000 1.238 33 I HN 0.306 nan 8.210 nan 0.000 0.420 34 S N 3.446 119.177 115.700 0.053 0.000 2.600 34 S HA 0.362 4.832 4.470 0.000 0.000 0.265 34 S C 0.381 174.987 174.600 0.009 0.000 1.325 34 S CA -0.365 57.835 58.200 -0.000 0.000 1.002 34 S CB 1.496 64.710 63.200 0.023 0.000 0.921 34 S HN 0.641 nan 8.310 nan 0.000 0.554 35 S N 1.046 116.736 115.700 -0.016 0.000 2.617 35 S HA 0.346 4.816 4.470 0.000 0.000 0.259 35 S C 0.331 174.932 174.600 0.001 0.000 1.301 35 S CA -0.168 58.026 58.200 -0.011 0.000 0.984 35 S CB -0.782 62.404 63.200 -0.024 0.000 0.954 35 S HN 0.890 nan 8.310 nan 0.000 0.572 36 N N -0.326 118.372 118.700 -0.003 0.000 6.874 36 N HA -0.181 4.559 4.740 0.000 0.000 0.421 36 N C -0.860 174.651 175.510 0.001 0.000 0.945 36 N CA 0.800 53.848 53.050 -0.002 0.000 1.414 36 N CB -1.182 37.303 38.487 -0.003 0.000 0.811 36 N HN 0.744 nan 8.380 nan 0.000 0.316 37 S N 0.902 116.600 115.700 -0.003 0.000 3.799 37 S HA -0.190 4.280 4.470 0.000 0.000 0.454 37 S C 1.534 176.132 174.600 -0.003 0.000 1.130 37 S CA 0.745 58.941 58.200 -0.005 0.000 0.966 37 S CB 0.420 63.612 63.200 -0.013 0.000 0.680 37 S HN 0.565 nan 8.310 nan 0.000 0.496 38 R N 4.056 124.557 120.500 0.002 0.000 2.105 38 R HA -0.141 4.199 4.340 0.000 0.000 0.239 38 R C 2.324 178.622 176.300 -0.004 0.000 1.135 38 R CA 2.251 58.356 56.100 0.007 0.000 0.967 38 R CB -1.095 29.212 30.300 0.013 0.000 0.861 38 R HN 0.759 nan 8.270 nan 0.000 0.442 39 S N -0.477 115.216 115.700 -0.012 0.000 2.419 39 S HA -0.176 4.294 4.470 0.000 0.000 0.235 39 S C 1.249 175.817 174.600 -0.054 0.000 1.019 39 S CA 1.277 59.463 58.200 -0.025 0.000 0.982 39 S CB -0.203 62.984 63.200 -0.022 0.000 0.789 39 S HN 0.614 nan 8.310 nan 0.000 0.490 40 Q N 0.490 120.257 119.800 -0.054 0.000 2.155 40 Q HA 0.553 4.893 4.340 0.000 0.000 0.220 40 Q C 0.110 176.065 176.000 -0.075 0.000 0.819 40 Q CA -0.090 55.659 55.803 -0.090 0.000 1.032 40 Q CB 1.013 29.707 28.738 -0.074 0.000 1.151 40 Q HN 0.625 nan 8.270 nan 0.000 0.487 41 A N 0.320 123.119 122.820 -0.036 0.000 2.286 41 A HA 0.496 4.816 4.320 0.000 0.000 0.286 41 A C -0.989 176.600 177.584 0.010 0.000 1.097 41 A CA -0.311 51.748 52.037 0.037 0.000 0.821 41 A CB 0.332 19.361 19.000 0.049 0.000 1.076 41 A HN 0.186 nan 8.150 nan 0.000 0.490 42 Y N 0.459 120.723 120.300 -0.059 0.000 2.304 42 Y HA 0.475 5.025 4.550 0.000 0.000 0.327 42 Y C 0.685 176.574 175.900 -0.019 0.000 1.209 42 Y CA 0.415 58.480 58.100 -0.059 0.000 1.299 42 Y CB 1.085 39.498 38.460 -0.078 0.000 1.249 42 Y HN 0.672 nan 8.280 nan 0.000 0.519 43 K N 1.522 122.004 120.400 0.136 0.000 2.422 43 K HA 0.792 5.112 4.320 0.000 0.000 0.251 43 K C -2.197 174.509 176.600 0.176 0.000 0.933 43 K CA -0.644 55.731 56.287 0.147 0.000 0.798 43 K CB 1.607 34.172 32.500 0.107 0.000 1.238 43 K HN 0.488 nan 8.250 nan 0.000 0.428 44 V N 2.621 122.689 119.914 0.256 0.000 2.668 44 V HA 0.445 4.565 4.120 0.000 0.000 0.304 44 V C -0.675 175.687 176.094 0.447 0.000 1.071 44 V CA -0.702 61.772 62.300 0.291 0.000 0.894 44 V CB 1.842 33.807 31.823 0.237 0.000 1.008 44 V HN 1.025 nan 8.190 nan 0.000 0.425 45 T N 0.475 115.238 114.554 0.348 0.000 2.906 45 T HA 0.823 5.173 4.350 0.000 0.000 0.295 45 T C -0.823 174.068 174.700 0.317 0.000 1.075 45 T CA -0.781 61.530 62.100 0.352 0.000 1.005 45 T CB 1.937 70.938 68.868 0.222 0.000 1.136 45 T HN 1.024 nan 8.240 nan 0.000 0.498 46 C N 1.889 121.370 119.300 0.302 0.000 3.171 46 C HA 0.918 5.378 4.460 0.000 0.000 0.336 46 C C -1.272 173.811 174.990 0.155 0.000 1.198 46 C CA 0.297 59.463 59.018 0.246 0.000 1.319 46 C CB 0.731 28.668 27.740 0.327 0.000 1.682 46 C HN 1.674 nan 8.230 nan 0.000 0.497 47 S N 2.935 118.717 115.700 0.137 0.000 2.552 47 S HA 0.813 5.283 4.470 0.000 0.000 0.272 47 S C -1.575 173.018 174.600 -0.012 0.000 1.150 47 S CA -0.576 57.668 58.200 0.073 0.000 0.849 47 S CB 1.009 64.251 63.200 0.070 0.000 1.113 47 S HN 1.479 nan 8.310 nan 0.000 0.458 48 V N 1.641 121.486 119.914 -0.115 0.000 2.823 48 V HA 0.958 5.078 4.120 0.000 0.000 0.312 48 V C -0.307 175.669 176.094 -0.195 0.000 1.072 48 V CA -0.763 61.332 62.300 -0.341 0.000 0.937 48 V CB 1.742 33.220 31.823 -0.575 0.000 1.013 48 V HN 1.261 nan 8.190 nan 0.000 0.430 49 R N 2.689 123.071 120.500 -0.197 0.000 2.664 49 R HA 0.333 4.673 4.340 0.000 0.000 0.260 49 R C -1.645 174.592 176.300 -0.105 0.000 1.062 49 R CA -0.785 55.245 56.100 -0.116 0.000 0.902 49 R CB 1.910 32.169 30.300 -0.068 0.000 1.258 49 R HN 0.683 nan 8.270 nan 0.000 0.465 50 Q N 1.943 121.695 119.800 -0.081 0.000 2.409 50 Q HA 0.105 4.445 4.340 0.000 0.000 0.240 50 Q C 0.746 176.717 176.000 -0.047 0.000 1.226 50 Q CA 0.605 56.368 55.803 -0.067 0.000 0.895 50 Q CB 0.733 29.435 28.738 -0.060 0.000 1.491 50 Q HN 0.719 nan 8.270 nan 0.000 0.509 51 S N 1.339 117.014 115.700 -0.041 0.000 2.355 51 S HA -0.066 4.404 4.470 0.000 0.000 0.222 51 S C 0.934 175.523 174.600 -0.017 0.000 1.031 51 S CA 0.786 58.972 58.200 -0.023 0.000 0.993 51 S CB -0.157 63.036 63.200 -0.011 0.000 0.859 51 S HN 0.612 nan 8.310 nan 0.000 0.453 52 S N -0.321 115.367 115.700 -0.020 0.000 2.851 52 S HA 0.842 5.312 4.470 0.000 0.000 0.317 52 S C 1.060 175.645 174.600 -0.025 0.000 1.144 52 S CA -0.364 57.828 58.200 -0.014 0.000 0.862 52 S CB 0.865 64.064 63.200 -0.002 0.000 1.259 52 S HN 0.514 nan 8.310 nan 0.000 0.564 53 A N 0.271 123.081 122.820 -0.017 0.000 1.933 53 A HA -0.010 4.310 4.320 0.000 0.000 0.218 53 A C 1.959 179.510 177.584 -0.055 0.000 1.175 53 A CA 1.440 53.462 52.037 -0.025 0.000 0.628 53 A CB -0.886 18.112 19.000 -0.003 0.000 0.814 53 A HN 0.795 nan 8.150 nan 0.000 0.444 54 Q N -0.819 118.952 119.800 -0.050 0.000 2.247 54 Q HA 0.173 4.513 4.340 0.000 0.000 0.211 54 Q C -0.712 175.211 176.000 -0.129 0.000 0.861 54 Q CA -0.220 55.510 55.803 -0.122 0.000 0.949 54 Q CB 0.433 29.163 28.738 -0.014 0.000 1.115 54 Q HN 0.474 nan 8.270 nan 0.000 0.507 55 N N 1.138 119.798 118.700 -0.066 0.000 2.269 55 N HA 0.375 5.115 4.740 0.000 0.000 0.304 55 N C -0.867 174.614 175.510 -0.049 0.000 1.072 55 N CA -0.392 52.631 53.050 -0.044 0.000 0.802 55 N CB 1.799 40.283 38.487 -0.004 0.000 1.348 55 N HN -0.013 nan 8.380 nan 0.000 0.484 56 R N 0.866 121.343 120.500 -0.040 0.000 2.664 56 R HA 0.447 4.787 4.340 0.000 0.000 0.286 56 R C -0.372 175.910 176.300 -0.031 0.000 0.967 56 R CA -0.689 55.371 56.100 -0.066 0.000 0.933 56 R CB 2.177 32.426 30.300 -0.084 0.000 1.146 56 R HN 0.436 nan 8.270 nan 0.000 0.468 57 K N 2.475 122.825 120.400 -0.083 0.000 2.541 57 K HA 0.268 4.588 4.320 0.000 0.000 0.250 57 K C -1.578 174.990 176.600 -0.053 0.000 0.950 57 K CA -0.526 55.758 56.287 -0.005 0.000 0.805 57 K CB 1.031 33.536 32.500 0.007 0.000 1.166 57 K HN 0.401 nan 8.250 nan 0.000 0.430 58 Y N 1.260 121.571 120.300 0.017 0.000 2.310 58 Y HA 0.275 4.825 4.550 0.000 0.000 0.326 58 Y C 0.248 176.166 175.900 0.031 0.000 1.151 58 Y CA -0.138 57.977 58.100 0.025 0.000 1.195 58 Y CB 2.171 40.644 38.460 0.020 0.000 1.210 58 Y HN 0.396 nan 8.280 nan 0.000 0.483 59 T N 5.212 119.878 114.554 0.186 0.000 2.991 59 T HA 0.425 4.775 4.350 0.000 0.000 0.347 59 T C -0.559 174.229 174.700 0.146 0.000 1.122 59 T CA -0.545 61.636 62.100 0.135 0.000 1.062 59 T CB -0.072 68.851 68.868 0.093 0.000 1.043 59 T HN 0.220 nan 8.240 nan 0.000 0.491 60 I N 2.669 123.320 120.570 0.135 0.000 2.488 60 I HA 0.579 4.749 4.170 0.000 0.000 0.299 60 I C 0.272 176.459 176.117 0.118 0.000 0.984 60 I CA -0.902 60.472 61.300 0.124 0.000 1.250 60 I CB 1.382 39.430 38.000 0.080 0.000 1.389 60 I HN 0.486 nan 8.210 nan 0.000 0.488 61 K N 3.817 124.298 120.400 0.135 0.000 2.553 61 K HA 0.668 4.988 4.320 0.000 0.000 0.250 61 K C -1.935 174.752 176.600 0.145 0.000 0.953 61 K CA -0.406 55.965 56.287 0.139 0.000 0.800 61 K CB 2.302 34.891 32.500 0.149 0.000 1.243 61 K HN 0.385 nan 8.250 nan 0.000 0.435 62 V N 2.642 122.634 119.914 0.129 0.000 2.823 62 V HA 0.462 4.582 4.120 0.000 0.000 0.312 62 V C -0.949 175.186 176.094 0.068 0.000 1.072 62 V CA -0.819 61.547 62.300 0.110 0.000 0.937 62 V CB 2.046 33.928 31.823 0.097 0.000 1.013 62 V HN 0.794 nan 8.190 nan 0.000 0.430 63 E N 1.848 122.056 120.200 0.013 0.000 2.218 63 E HA 0.594 4.944 4.350 0.000 0.000 0.263 63 E C -1.652 174.821 176.600 -0.212 0.000 0.879 63 E CA -0.488 55.816 56.400 -0.159 0.000 0.762 63 E CB 2.533 32.129 29.700 -0.173 0.000 1.166 63 E HN 0.440 nan 8.360 nan 0.000 0.415 64 V N 5.546 125.291 119.914 -0.282 0.000 2.357 64 V HA 0.382 4.502 4.120 0.000 0.000 0.284 64 V C -2.126 173.673 176.094 -0.491 0.000 1.018 64 V CA -1.661 60.400 62.300 -0.399 0.000 0.841 64 V CB 1.245 32.994 31.823 -0.124 0.000 0.991 64 V HN 0.558 nan 8.190 nan 0.000 0.437 65 P HA 0.398 nan 4.420 nan 0.000 0.287 65 P C -1.256 175.655 177.300 -0.649 0.000 1.270 65 P CA -0.943 61.800 63.100 -0.595 0.000 0.844 65 P CB 1.907 33.291 31.700 -0.526 0.000 1.068 66 K N 2.531 122.432 120.400 -0.831 0.000 2.354 66 K HA 0.273 4.593 4.320 0.000 0.000 0.257 66 K C -0.869 175.380 176.600 -0.586 0.000 1.062 66 K CA -0.744 54.958 56.287 -0.975 0.000 0.971 66 K CB -0.691 30.553 32.500 -2.094 0.000 1.305 66 K HN 0.132 nan 8.250 nan 0.000 0.449 67 V N 3.230 122.925 119.914 -0.365 0.000 2.617 67 V HA 0.416 4.536 4.120 0.000 0.000 0.304 67 V C 0.429 176.409 176.094 -0.190 0.000 1.040 67 V CA 0.566 62.729 62.300 -0.228 0.000 1.149 67 V CB 0.124 31.864 31.823 -0.138 0.000 0.914 67 V HN 0.876 nan 8.190 nan 0.000 0.487 68 A N 3.979 126.710 122.820 -0.148 0.000 2.608 68 A HA 0.748 5.068 4.320 0.000 0.000 0.292 68 A C -0.487 177.057 177.584 -0.068 0.000 1.066 68 A CA -0.640 51.336 52.037 -0.101 0.000 0.676 68 A CB 1.705 20.639 19.000 -0.110 0.000 1.277 68 A HN 0.616 nan 8.150 nan 0.000 0.413 69 T N 1.580 116.108 114.554 -0.044 0.000 2.829 69 T HA 0.537 4.887 4.350 0.000 0.000 0.282 69 T C -0.317 174.371 174.700 -0.020 0.000 0.990 69 T CA -0.170 61.912 62.100 -0.030 0.000 1.028 69 T CB 1.190 70.045 68.868 -0.021 0.000 0.951 69 T HN 0.603 nan 8.240 nan 0.000 0.460 70 Q N 2.330 122.120 119.800 -0.016 0.000 2.347 70 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 70 Q C -1.162 174.835 176.000 -0.004 0.000 0.980 70 Q CA -0.502 55.296 55.803 -0.008 0.000 0.867 70 Q CB 0.864 29.598 28.738 -0.006 0.000 1.242 70 Q HN 0.554 nan 8.270 nan 0.000 0.453 71 T N 3.262 117.816 114.554 -0.000 0.000 2.758 71 T HA 0.511 4.861 4.350 0.000 0.000 0.285 71 T C -0.962 173.740 174.700 0.003 0.000 0.981 71 T CA -0.389 61.711 62.100 0.001 0.000 0.965 71 T CB 1.123 69.992 68.868 0.001 0.000 0.927 71 T HN 0.385 nan 8.240 nan 0.000 0.448 72 V N 2.300 122.215 119.914 0.003 0.000 2.612 72 V HA 0.629 4.749 4.120 0.000 0.000 0.301 72 V C 0.860 176.956 176.094 0.004 0.000 1.059 72 V CA -0.385 61.918 62.300 0.004 0.000 0.886 72 V CB 1.390 33.216 31.823 0.005 0.000 1.007 72 V HN 1.116 nan 8.190 nan 0.000 0.426 73 G N 3.199 112.001 108.800 0.004 0.000 2.155 73 G HA2 0.044 4.004 3.960 0.000 0.000 0.257 73 G HA3 0.044 4.004 3.960 0.000 0.000 0.257 73 G C 1.222 176.123 174.900 0.002 0.000 0.983 73 G CA 0.880 45.982 45.100 0.003 0.000 0.676 73 G HN 2.456 nan 8.290 nan 0.000 0.528 74 G N -2.918 105.883 108.800 0.002 0.000 2.176 74 G HA2 0.004 3.964 3.960 0.000 0.000 0.253 74 G HA3 0.004 3.964 3.960 0.000 0.000 0.253 74 G C 0.298 175.199 174.900 0.001 0.000 0.979 74 G CA 0.501 45.602 45.100 0.001 0.000 0.641 74 G HN 1.687 nan 8.290 nan 0.000 0.530 75 V N 2.153 122.068 119.914 0.001 0.000 2.350 75 V HA 0.537 4.657 4.120 0.000 0.000 0.276 75 V C 0.323 176.416 176.094 -0.001 0.000 1.028 75 V CA -0.393 61.907 62.300 -0.000 0.000 0.860 75 V CB 1.348 33.171 31.823 0.000 0.000 0.990 75 V HN 0.524 nan 8.190 nan 0.000 0.453 76 E N 6.216 126.414 120.200 -0.003 0.000 2.191 76 E HA 0.769 5.119 4.350 0.000 0.000 0.278 76 E C -1.369 175.227 176.600 -0.006 0.000 0.972 76 E CA -0.802 55.595 56.400 -0.005 0.000 0.804 76 E CB 2.193 31.890 29.700 -0.006 0.000 1.110 76 E HN 0.495 nan 8.360 nan 0.000 0.394 77 L N 2.825 124.044 121.223 -0.008 0.000 2.370 77 L HA 0.477 4.817 4.340 0.000 0.000 0.266 77 L C -2.475 174.385 176.870 -0.017 0.000 1.002 77 L CA -2.738 52.096 54.840 -0.010 0.000 0.818 77 L CB 2.375 44.429 42.059 -0.008 0.000 1.325 77 L HN 0.408 nan 8.230 nan 0.000 0.418 78 P HA 0.190 nan 4.420 nan 0.000 0.282 78 P C -0.839 176.440 177.300 -0.035 0.000 1.274 78 P CA -0.165 62.917 63.100 -0.029 0.000 0.770 78 P CB 1.126 32.811 31.700 -0.026 0.000 0.867 79 V N 0.565 120.449 119.914 -0.050 0.000 3.076 79 V HA 0.967 5.087 4.120 0.000 0.000 0.311 79 V C -1.256 174.779 176.094 -0.099 0.000 1.346 79 V CA -1.631 60.635 62.300 -0.057 0.000 1.056 79 V CB 1.591 33.391 31.823 -0.039 0.000 1.093 79 V HN 0.388 nan 8.190 nan 0.000 0.468 80 A N -0.411 122.342 122.820 -0.111 0.000 2.291 80 A HA 0.879 5.199 4.320 0.000 0.000 0.311 80 A C 0.979 178.456 177.584 -0.177 0.000 1.224 80 A CA -0.057 51.863 52.037 -0.195 0.000 0.821 80 A CB 1.098 19.979 19.000 -0.199 0.000 1.172 80 A HN 2.138 nan 8.150 nan 0.000 0.494 81 A N 3.175 125.834 122.820 -0.268 0.000 1.917 81 A HA 0.138 4.458 4.320 0.000 0.000 0.219 81 A C 0.900 178.485 177.584 0.002 0.000 1.182 81 A CA 1.866 53.810 52.037 -0.155 0.000 0.633 81 A CB -0.432 18.432 19.000 -0.228 0.000 0.819 81 A HN 1.488 nan 8.150 nan 0.000 0.448 82 W N -4.000 117.283 121.300 -0.028 0.000 2.881 82 W HA 0.718 5.378 4.660 -0.000 0.000 0.380 82 W C -1.086 175.388 176.519 -0.075 0.000 1.170 82 W CA -1.143 56.193 57.345 -0.016 0.000 1.171 82 W CB 0.406 29.867 29.460 0.003 0.000 1.464 82 W HN -0.069 nan 8.180 nan 0.000 0.574 83 R N 0.784 121.487 120.500 0.339 0.000 2.725 83 R HA 0.503 4.843 4.340 0.000 0.000 0.277 83 R C -0.955 175.380 176.300 0.059 0.000 0.987 83 R CA -0.790 55.298 56.100 -0.020 0.000 0.901 83 R CB 2.569 32.606 30.300 -0.439 0.000 1.207 83 R HN 0.405 nan 8.270 nan 0.000 0.463 84 S N 1.731 117.402 115.700 -0.049 0.000 2.442 84 S HA 0.479 4.949 4.470 0.000 0.000 0.297 84 S C -1.327 173.173 174.600 -0.167 0.000 1.131 84 S CA -0.463 57.762 58.200 0.042 0.000 1.092 84 S CB 0.357 63.638 63.200 0.135 0.000 0.998 84 S HN 0.392 nan 8.310 nan 0.000 0.478 85 Y N 3.881 124.228 120.300 0.079 0.000 2.335 85 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 85 Y C -0.162 175.772 175.900 0.057 0.000 0.977 85 Y CA -1.023 57.114 58.100 0.063 0.000 1.114 85 Y CB 1.379 39.872 38.460 0.055 0.000 1.182 85 Y HN 0.536 nan 8.280 nan 0.000 0.463 86 L N 2.962 124.296 121.223 0.184 0.000 2.305 86 L HA 0.673 5.013 4.340 0.000 0.000 0.284 86 L C -0.710 176.239 176.870 0.132 0.000 1.013 86 L CA -0.221 54.698 54.840 0.131 0.000 0.819 86 L CB 1.423 43.538 42.059 0.094 0.000 1.227 86 L HN 0.510 nan 8.230 nan 0.000 0.417 87 S N 7.043 122.808 115.700 0.109 0.000 2.718 87 S HA 0.658 5.128 4.470 0.000 0.000 0.294 87 S C -0.428 174.217 174.600 0.074 0.000 1.157 87 S CA -0.685 57.572 58.200 0.095 0.000 1.121 87 S CB 0.758 64.009 63.200 0.085 0.000 1.015 87 S HN 0.721 nan 8.310 nan 0.000 0.479 88 M N 1.528 121.171 119.600 0.073 0.000 2.528 88 M HA 0.699 5.179 4.480 0.000 0.000 0.321 88 M C -1.075 175.267 176.300 0.070 0.000 1.153 88 M CA -0.550 54.786 55.300 0.060 0.000 0.951 88 M CB 1.857 34.485 32.600 0.046 0.000 1.705 88 M HN 0.205 nan 8.290 nan 0.000 0.451 89 E N 2.639 122.877 120.200 0.064 0.000 2.241 89 E HA 0.521 4.871 4.350 0.000 0.000 0.263 89 E C -1.883 174.763 176.600 0.076 0.000 0.882 89 E CA -0.854 55.592 56.400 0.078 0.000 0.769 89 E CB 3.040 32.778 29.700 0.064 0.000 1.185 89 E HN 0.617 nan 8.360 nan 0.000 0.415 90 L N 2.383 123.673 121.223 0.111 0.000 2.305 90 L HA 0.405 4.745 4.340 0.000 0.000 0.284 90 L C -0.827 176.135 176.870 0.153 0.000 1.013 90 L CA -0.041 54.859 54.840 0.100 0.000 0.819 90 L CB 1.786 43.872 42.059 0.046 0.000 1.227 90 L HN 0.346 nan 8.230 nan 0.000 0.417 91 T N 6.799 121.414 114.554 0.101 0.000 2.771 91 T HA 0.646 4.996 4.350 0.000 0.000 0.281 91 T C -0.244 174.510 174.700 0.091 0.000 0.982 91 T CA -0.048 62.109 62.100 0.095 0.000 0.978 91 T CB 0.540 69.444 68.868 0.061 0.000 0.930 91 T HN 0.430 nan 8.240 nan 0.000 0.447 92 I N 5.244 125.876 120.570 0.104 0.000 2.478 92 I HA 0.327 4.497 4.170 0.000 0.000 0.287 92 I C -2.492 173.652 176.117 0.045 0.000 1.042 92 I CA -2.688 58.663 61.300 0.086 0.000 1.067 92 I CB 2.450 40.523 38.000 0.122 0.000 1.233 92 I HN 0.307 nan 8.210 nan 0.000 0.431 93 P HA 0.081 nan 4.420 nan 0.000 0.268 93 P C 1.110 178.333 177.300 -0.127 0.000 1.208 93 P CA -0.173 62.919 63.100 -0.015 0.000 0.777 93 P CB 0.595 32.379 31.700 0.140 0.000 0.875 94 I N -2.476 117.867 120.570 -0.378 0.000 3.334 94 I HA -0.068 4.102 4.170 0.000 0.000 0.282 94 I C 0.468 176.335 176.117 -0.417 0.000 1.313 94 I CA 1.221 62.280 61.300 -0.402 0.000 1.396 94 I CB -0.691 37.031 38.000 -0.464 0.000 1.054 94 I HN 0.086 nan 8.210 nan 0.000 0.495 95 F N 2.354 122.316 119.950 0.020 0.000 2.743 95 F HA 0.414 4.941 4.527 -0.000 0.000 0.297 95 F C 1.845 177.656 175.800 0.018 0.000 1.131 95 F CA -0.321 57.688 58.000 0.016 0.000 1.426 95 F CB -0.624 38.383 39.000 0.013 0.000 1.116 95 F HN 0.024 nan 8.300 nan 0.000 0.583 96 A N 1.169 124.065 122.820 0.128 0.000 2.492 96 A HA 0.392 4.712 4.320 0.000 0.000 0.254 96 A C 0.813 178.436 177.584 0.066 0.000 1.091 96 A CA 0.086 52.179 52.037 0.093 0.000 0.768 96 A CB -0.433 18.607 19.000 0.068 0.000 1.028 96 A HN 0.309 nan 8.150 nan 0.000 0.498 97 T N 0.610 115.201 114.554 0.062 0.000 2.824 97 T HA 0.233 4.583 4.350 0.000 0.000 0.277 97 T C 0.958 175.678 174.700 0.034 0.000 0.975 97 T CA -0.212 61.916 62.100 0.046 0.000 0.966 97 T CB 0.441 69.334 68.868 0.043 0.000 1.054 97 T HN 0.478 nan 8.240 nan 0.000 0.533 98 N N 0.224 118.941 118.700 0.027 0.000 2.289 98 N HA -0.056 4.684 4.740 0.000 0.000 0.184 98 N C 2.058 177.576 175.510 0.013 0.000 1.016 98 N CA 1.312 54.374 53.050 0.020 0.000 0.872 98 N CB -0.447 38.050 38.487 0.017 0.000 0.973 98 N HN 0.584 nan 8.380 nan 0.000 0.433 99 S N 0.345 116.054 115.700 0.015 0.000 2.368 99 S HA -0.076 4.394 4.470 0.000 0.000 0.224 99 S C 1.171 175.777 174.600 0.010 0.000 1.029 99 S CA 0.914 59.121 58.200 0.010 0.000 0.988 99 S CB -0.225 62.982 63.200 0.012 0.000 0.838 99 S HN 0.354 nan 8.310 nan 0.000 0.462 100 D N 1.150 121.561 120.400 0.019 0.000 2.149 100 D HA -0.077 4.563 4.640 0.000 0.000 0.198 100 D C 2.027 178.334 176.300 0.011 0.000 0.990 100 D CA 0.892 54.905 54.000 0.021 0.000 0.839 100 D CB -0.494 40.328 40.800 0.038 0.000 0.948 100 D HN 0.364 nan 8.370 nan 0.000 0.460 101 C N 0.865 120.171 119.300 0.009 0.000 2.440 101 C HA -0.052 4.408 4.460 0.000 0.000 0.278 101 C C 2.596 177.571 174.990 -0.026 0.000 1.295 101 C CA 0.218 59.231 59.018 -0.008 0.000 1.738 101 C CB -0.745 26.994 27.740 -0.002 0.000 1.987 101 C HN 0.401 nan 8.230 nan 0.000 0.492 102 E N 0.431 120.621 120.200 -0.018 0.000 2.110 102 E HA -0.229 4.121 4.350 0.000 0.000 0.193 102 E C 1.978 178.563 176.600 -0.025 0.000 0.988 102 E CA 0.954 57.339 56.400 -0.024 0.000 0.804 102 E CB -0.224 29.467 29.700 -0.016 0.000 0.745 102 E HN 0.502 nan 8.360 nan 0.000 0.458 103 L N 0.989 122.202 121.223 -0.016 0.000 2.017 103 L HA -0.158 4.182 4.340 0.000 0.000 0.208 103 L C 2.063 178.920 176.870 -0.021 0.000 1.073 103 L CA 1.477 56.308 54.840 -0.014 0.000 0.745 103 L CB -0.203 41.853 42.059 -0.006 0.000 0.894 103 L HN 0.116 nan 8.230 nan 0.000 0.432 104 I N -1.620 118.936 120.570 -0.023 0.000 2.208 104 I HA -0.316 3.854 4.170 0.000 0.000 0.245 104 I C 2.311 178.399 176.117 -0.049 0.000 1.097 104 I CA 1.255 62.536 61.300 -0.032 0.000 1.363 104 I CB -0.424 37.555 38.000 -0.035 0.000 1.051 104 I HN 0.097 nan 8.210 nan 0.000 0.413 105 V N 0.812 120.690 119.914 -0.061 0.000 2.343 105 V HA -0.272 3.848 4.120 0.000 0.000 0.247 105 V C 2.410 178.472 176.094 -0.054 0.000 1.051 105 V CA 1.775 64.031 62.300 -0.072 0.000 1.036 105 V CB -0.661 31.113 31.823 -0.081 0.000 0.654 105 V HN 0.386 nan 8.190 nan 0.000 0.451 106 K N 0.203 120.578 120.400 -0.041 0.000 2.152 106 K HA -0.148 4.172 4.320 0.000 0.000 0.206 106 K C 2.276 178.858 176.600 -0.029 0.000 1.048 106 K CA 1.433 57.701 56.287 -0.032 0.000 0.933 106 K CB -0.377 32.108 32.500 -0.025 0.000 0.721 106 K HN 0.493 nan 8.250 nan 0.000 0.447 107 A N 1.263 124.067 122.820 -0.027 0.000 1.898 107 A HA -0.143 4.177 4.320 0.000 0.000 0.216 107 A C 2.113 179.682 177.584 -0.025 0.000 1.181 107 A CA 1.359 53.383 52.037 -0.023 0.000 0.620 107 A CB -0.374 18.615 19.000 -0.019 0.000 0.819 107 A HN 0.176 nan 8.150 nan 0.000 0.442 108 M N -0.847 118.733 119.600 -0.034 0.000 2.175 108 M HA -0.202 4.278 4.480 0.000 0.000 0.264 108 M C 2.412 178.692 176.300 -0.032 0.000 1.063 108 M CA 1.544 56.823 55.300 -0.035 0.000 1.119 108 M CB -0.361 32.209 32.600 -0.051 0.000 1.377 108 M HN 0.512 nan 8.290 nan 0.000 0.415 109 Q N -0.442 119.337 119.800 -0.036 0.000 2.119 109 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 109 Q C 2.209 178.195 176.000 -0.023 0.000 0.972 109 Q CA 1.370 57.154 55.803 -0.032 0.000 0.847 109 Q CB -0.403 28.314 28.738 -0.036 0.000 0.903 109 Q HN 0.653 nan 8.270 nan 0.000 0.433 110 G N 1.458 110.245 108.800 -0.022 0.000 2.418 110 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 110 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 110 G C 1.429 176.319 174.900 -0.016 0.000 1.158 110 G CA 0.600 45.690 45.100 -0.018 0.000 0.771 110 G HN 0.247 nan 8.290 nan 0.000 0.545 111 L N 0.275 121.488 121.223 -0.016 0.000 2.043 111 L HA 0.008 4.348 4.340 0.000 0.000 0.212 111 L C 2.230 179.094 176.870 -0.011 0.000 1.075 111 L CA 1.629 56.462 54.840 -0.013 0.000 0.752 111 L CB -0.188 41.864 42.059 -0.012 0.000 0.891 111 L HN 0.220 nan 8.230 nan 0.000 0.432 112 L N -0.897 120.320 121.223 -0.011 0.000 2.628 112 L HA 0.122 4.462 4.340 0.000 0.000 0.229 112 L C 0.932 177.798 176.870 -0.006 0.000 1.137 112 L CA -0.266 54.570 54.840 -0.006 0.000 0.909 112 L CB -0.429 41.628 42.059 -0.004 0.000 1.137 112 L HN 0.116 nan 8.230 nan 0.000 0.470 113 K N 1.362 121.756 120.400 -0.010 0.000 2.485 113 K HA -0.041 4.279 4.320 0.000 0.000 0.277 113 K C -0.328 176.268 176.600 -0.006 0.000 0.990 113 K CA -0.265 56.017 56.287 -0.009 0.000 0.994 113 K CB 0.516 33.009 32.500 -0.011 0.000 0.906 113 K HN -0.093 nan 8.250 nan 0.000 0.488 114 D N 1.941 122.339 120.400 -0.004 0.000 2.533 114 D HA 0.084 4.724 4.640 0.000 0.000 0.236 114 D C 1.047 177.346 176.300 -0.003 0.000 1.137 114 D CA 2.106 56.105 54.000 -0.001 0.000 0.867 114 D CB 0.536 41.336 40.800 -0.000 0.000 1.170 114 D HN 0.745 nan 8.370 nan 0.000 0.474 115 G N 2.402 111.201 108.800 -0.002 0.000 2.258 115 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 115 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 115 G C 0.535 175.428 174.900 -0.012 0.000 1.006 115 G CA -0.291 44.807 45.100 -0.004 0.000 0.620 115 G HN 0.538 nan 8.290 nan 0.000 0.511 116 N N 1.781 120.473 118.700 -0.013 0.000 2.444 116 N HA 0.421 5.161 4.740 0.000 0.000 0.255 116 N C -0.973 174.521 175.510 -0.027 0.000 1.255 116 N CA -1.193 51.845 53.050 -0.021 0.000 0.933 116 N CB 0.743 39.219 38.487 -0.018 0.000 1.143 116 N HN 0.045 nan 8.380 nan 0.000 0.453 117 P HA -0.174 nan 4.420 nan 0.000 0.214 117 P C 1.379 178.655 177.300 -0.039 0.000 1.172 117 P CA 1.417 64.482 63.100 -0.059 0.000 0.925 117 P CB 0.209 31.867 31.700 -0.069 0.000 0.793 118 I N -0.292 120.263 120.570 -0.025 0.000 2.099 118 I HA -0.161 4.009 4.170 0.000 0.000 0.239 118 I C -0.314 175.804 176.117 0.001 0.000 1.066 118 I CA 2.052 63.346 61.300 -0.010 0.000 1.324 118 I CB -2.141 35.855 38.000 -0.006 0.000 1.037 118 I HN 0.107 nan 8.210 nan 0.000 0.401 119 P HA -0.153 nan 4.420 nan 0.000 0.217 119 P C 1.711 179.020 177.300 0.015 0.000 1.150 119 P CA 2.059 65.164 63.100 0.010 0.000 0.832 119 P CB -0.140 31.564 31.700 0.006 0.000 0.787 120 S N -0.194 115.512 115.700 0.010 0.000 2.423 120 S HA 0.014 4.484 4.470 0.000 0.000 0.231 120 S C 2.229 176.850 174.600 0.035 0.000 1.014 120 S CA 0.908 59.119 58.200 0.019 0.000 0.965 120 S CB -1.187 62.019 63.200 0.011 0.000 0.785 120 S HN 0.143 nan 8.310 nan 0.000 0.495 121 A N 2.141 124.979 122.820 0.029 0.000 1.872 121 A HA 0.195 4.515 4.320 0.000 0.000 0.214 121 A C 2.193 179.809 177.584 0.053 0.000 1.187 121 A CA 1.185 53.255 52.037 0.056 0.000 0.614 121 A CB -0.770 18.252 19.000 0.037 0.000 0.826 121 A HN 0.548 nan 8.150 nan 0.000 0.442 122 I N 0.047 120.640 120.570 0.037 0.000 2.163 122 I HA -0.297 3.873 4.170 0.000 0.000 0.243 122 I C 2.873 179.012 176.117 0.037 0.000 1.085 122 I CA 1.188 62.509 61.300 0.035 0.000 1.347 122 I CB -0.369 37.650 38.000 0.032 0.000 1.044 122 I HN 0.341 nan 8.210 nan 0.000 0.408 123 A N 0.439 123.281 122.820 0.038 0.000 2.131 123 A HA 0.013 4.333 4.320 0.000 0.000 0.220 123 A C 1.906 179.514 177.584 0.039 0.000 1.158 123 A CA 1.687 53.747 52.037 0.039 0.000 0.665 123 A CB -0.523 18.498 19.000 0.035 0.000 0.795 123 A HN 0.469 nan 8.150 nan 0.000 0.460 124 A N -1.058 121.788 122.820 0.043 0.000 2.637 124 A HA 0.404 4.724 4.320 0.000 0.000 0.293 124 A C 0.553 178.156 177.584 0.033 0.000 1.216 124 A CA -0.074 51.987 52.037 0.041 0.000 0.956 124 A CB -0.322 18.713 19.000 0.057 0.000 1.174 124 A HN 0.354 nan 8.150 nan 0.000 0.525 125 N N 0.163 118.878 118.700 0.025 0.000 2.696 125 N HA -0.146 4.594 4.740 0.000 0.000 0.249 125 N C -0.110 175.411 175.510 0.019 0.000 1.090 125 N CA 1.403 54.459 53.050 0.010 0.000 0.716 125 N CB -0.942 37.542 38.487 -0.005 0.000 1.020 125 N HN 0.536 nan 8.380 nan 0.000 0.548 126 S N -1.626 114.102 115.700 0.046 0.000 2.726 126 S HA 0.851 5.321 4.470 0.000 0.000 0.308 126 S C 0.920 175.574 174.600 0.090 0.000 1.115 126 S CA -0.187 58.058 58.200 0.075 0.000 0.965 126 S CB 2.420 65.704 63.200 0.140 0.000 1.145 126 S HN 0.379 nan 8.310 nan 0.000 0.532 127 G N -0.116 108.761 108.800 0.128 0.000 3.119 127 G HA2 0.631 4.591 3.960 0.000 0.000 0.206 127 G HA3 0.631 4.591 3.960 0.000 0.000 0.206 127 G C -0.973 174.022 174.900 0.159 0.000 1.313 127 G CA -0.572 44.594 45.100 0.109 0.000 1.010 127 G HN 0.497 nan 8.290 nan 0.000 0.578 128 I N 0.654 121.286 120.570 0.103 0.000 2.428 128 I HA 0.519 4.689 4.170 0.000 0.000 0.296 128 I C -0.274 175.918 176.117 0.126 0.000 0.985 128 I CA -0.565 60.751 61.300 0.027 0.000 1.260 128 I CB 0.568 38.557 38.000 -0.018 0.000 1.389 128 I HN 0.695 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758