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 2c0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSEEVNDIK RTWEVVAAKM TEAGVEMLKR YFKKYPHNLN HFPWFKEIPF DATA SEQUENCE DDLPENARFK THGTRILRQV DEGVKALSVD FGDKKFDDVW KKLAQTHHEK DATA SEQUENCE KVERRSYNEL KDIIIEVVCS CVKLNEKQVH AYHKFFDRAY DIAFAEMAKM 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 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.066 55.300 -0.391 0.000 0.988 1 M CB 0.000 32.022 32.600 -0.964 0.000 1.302 2 N N 1.047 119.642 118.700 -0.176 0.000 2.239 2 N HA -0.012 2.950 4.740 -2.964 0.000 0.225 2 N C 0.571 175.995 175.510 -0.143 0.000 1.283 2 N CA 1.077 54.052 53.050 -0.125 0.000 0.868 2 N CB 0.918 39.359 38.487 -0.077 0.000 1.098 2 N HN 0.802 nan 8.380 nan 0.000 0.436 3 S N 0.937 116.575 115.700 -0.103 0.000 2.395 3 S HA -0.052 2.640 4.470 -2.964 0.000 0.225 3 S C 1.262 175.817 174.600 -0.075 0.000 1.027 3 S CA 1.000 59.146 58.200 -0.091 0.000 0.965 3 S CB -0.016 63.145 63.200 -0.067 0.000 0.812 3 S HN 0.558 nan 8.310 nan 0.000 0.482 4 E N 0.549 120.713 120.200 -0.059 0.000 2.152 4 E HA -0.092 2.480 4.350 -2.964 0.000 0.192 4 E C 2.007 178.575 176.600 -0.054 0.000 0.983 4 E CA 0.957 57.331 56.400 -0.044 0.000 0.818 4 E CB -0.099 29.586 29.700 -0.025 0.000 0.758 4 E HN 0.647 nan 8.360 nan 0.000 0.467 5 E N 0.591 120.747 120.200 -0.074 0.000 2.072 5 E HA -0.121 2.451 4.350 -2.964 0.000 0.190 5 E C 2.197 178.709 176.600 -0.147 0.000 0.982 5 E CA 0.794 57.138 56.400 -0.093 0.000 0.803 5 E CB 0.151 29.793 29.700 -0.096 0.000 0.755 5 E HN 0.028 nan 8.360 nan 0.000 0.453 6 V N 1.998 121.815 119.914 -0.162 0.000 2.295 6 V HA -0.291 2.051 4.120 -2.964 0.000 0.246 6 V C 2.213 178.231 176.094 -0.127 0.000 1.049 6 V CA 1.862 64.058 62.300 -0.173 0.000 1.024 6 V CB -0.601 31.122 31.823 -0.168 0.000 0.648 6 V HN 0.391 nan 8.190 nan 0.000 0.447 7 N N -0.241 118.406 118.700 -0.088 0.000 2.244 7 N HA -0.190 2.772 4.740 -2.964 0.000 0.183 7 N C 1.493 176.980 175.510 -0.039 0.000 1.016 7 N CA 1.372 54.391 53.050 -0.053 0.000 0.866 7 N CB -0.016 38.449 38.487 -0.037 0.000 0.980 7 N HN 0.454 nan 8.380 nan 0.000 0.430 8 D N 0.958 121.329 120.400 -0.048 0.000 2.144 8 D HA -0.056 2.805 4.640 -2.964 0.000 0.200 8 D C 2.036 178.318 176.300 -0.030 0.000 0.978 8 D CA 0.554 54.543 54.000 -0.018 0.000 0.833 8 D CB -0.082 40.714 40.800 -0.007 0.000 0.961 8 D HN 0.383 nan 8.370 nan 0.000 0.470 9 I N 0.966 121.439 120.570 -0.163 0.000 2.315 9 I HA -0.227 2.165 4.170 -2.964 0.000 0.248 9 I C 2.279 178.345 176.117 -0.086 0.000 1.117 9 I CA 0.987 62.095 61.300 -0.321 0.000 1.404 9 I CB -0.017 37.615 38.000 -0.613 0.000 1.071 9 I HN -0.046 nan 8.210 nan 0.000 0.419 10 K N 0.403 120.773 120.400 -0.050 0.000 2.001 10 K HA -0.183 2.359 4.320 -2.964 0.000 0.208 10 K C 2.258 178.923 176.600 0.109 0.000 1.048 10 K CA 1.116 57.433 56.287 0.051 0.000 0.932 10 K CB -0.330 32.180 32.500 0.016 0.000 0.715 10 K HN 0.216 nan 8.250 nan 0.000 0.437 11 R N 1.119 121.659 120.500 0.066 0.000 2.080 11 R HA -0.156 2.406 4.340 -2.964 0.000 0.236 11 R C 2.518 178.873 176.300 0.092 0.000 1.137 11 R CA 2.420 58.559 56.100 0.065 0.000 0.943 11 R CB -0.449 29.876 30.300 0.042 0.000 0.846 11 R HN 0.400 nan 8.270 nan 0.000 0.431 12 T N -2.129 112.505 114.554 0.133 0.000 2.904 12 T HA -0.173 2.399 4.350 -2.964 0.000 0.267 12 T C 1.786 176.605 174.700 0.198 0.000 1.059 12 T CA 0.875 63.072 62.100 0.160 0.000 1.137 12 T CB -0.621 68.383 68.868 0.226 0.000 0.879 12 T HN 0.553 nan 8.240 nan 0.000 0.467 13 W N 2.103 123.458 121.300 0.092 0.000 2.388 13 W HA -0.090 2.792 4.660 -2.964 0.000 0.294 13 W C 1.679 178.223 176.519 0.040 0.000 1.212 13 W CA 1.137 58.532 57.345 0.083 0.000 1.271 13 W CB -0.100 29.390 29.460 0.050 0.000 1.126 13 W HN 0.239 nan 8.180 nan 0.000 0.535 14 E N 0.579 120.776 120.200 -0.005 0.000 2.147 14 E HA -0.211 2.361 4.350 -2.964 0.000 0.199 14 E C 2.138 178.631 176.600 -0.179 0.000 1.005 14 E CA 1.527 57.869 56.400 -0.096 0.000 0.810 14 E CB -0.852 28.849 29.700 0.002 0.000 0.736 14 E HN 0.235 nan 8.360 nan 0.000 0.460 15 V N 0.602 120.430 119.914 -0.144 0.000 2.407 15 V HA -0.195 2.146 4.120 -2.964 0.000 0.248 15 V C 2.486 178.444 176.094 -0.227 0.000 1.055 15 V CA 1.244 63.461 62.300 -0.138 0.000 1.049 15 V CB -0.363 31.414 31.823 -0.077 0.000 0.662 15 V HN 0.076 nan 8.190 nan 0.000 0.455 16 V N 0.170 119.855 119.914 -0.381 0.000 2.453 16 V HA -0.115 2.227 4.120 -2.964 0.000 0.247 16 V C 2.609 178.375 176.094 -0.547 0.000 1.048 16 V CA 1.618 63.623 62.300 -0.491 0.000 1.049 16 V CB -0.849 30.540 31.823 -0.724 0.000 0.672 16 V HN 0.541 nan 8.190 nan 0.000 0.457 17 A N 0.013 122.411 122.820 -0.703 0.000 2.121 17 A HA 0.012 2.554 4.320 -2.964 0.000 0.218 17 A C 2.295 179.747 177.584 -0.218 0.000 1.154 17 A CA 1.538 53.302 52.037 -0.455 0.000 0.679 17 A CB -0.477 18.293 19.000 -0.382 0.000 0.795 17 A HN 0.545 nan 8.150 nan 0.000 0.458 18 A N 0.314 123.017 122.820 -0.196 0.000 2.066 18 A HA -0.004 2.538 4.320 -2.964 0.000 0.218 18 A C 1.349 178.879 177.584 -0.091 0.000 1.157 18 A CA 1.342 53.310 52.037 -0.114 0.000 0.670 18 A CB -0.243 18.700 19.000 -0.096 0.000 0.804 18 A HN 0.624 nan 8.150 nan 0.000 0.453 19 K N -1.535 118.797 120.400 -0.113 0.000 3.309 19 K HA 0.422 2.963 4.320 -2.964 0.000 0.187 19 K C 0.342 176.895 176.600 -0.079 0.000 1.085 19 K CA -0.454 55.786 56.287 -0.079 0.000 0.867 19 K CB 0.342 32.799 32.500 -0.071 0.000 0.846 19 K HN 0.003 nan 8.250 nan 0.000 0.522 20 M N 0.423 119.979 119.600 -0.072 0.000 2.082 20 M HA -0.140 2.562 4.480 -2.964 0.000 0.258 20 M C 1.363 177.646 176.300 -0.028 0.000 1.069 20 M CA 1.975 57.242 55.300 -0.055 0.000 1.102 20 M CB -0.880 31.710 32.600 -0.018 0.000 1.336 20 M HN 0.421 nan 8.290 nan 0.000 0.404 21 T N -0.024 114.522 114.554 -0.013 0.000 2.777 21 T HA -0.120 2.452 4.350 -2.964 0.000 0.266 21 T C 1.729 176.431 174.700 0.002 0.000 1.040 21 T CA 1.213 63.315 62.100 0.003 0.000 1.141 21 T CB -0.129 68.749 68.868 0.017 0.000 0.868 21 T HN 0.444 nan 8.240 nan 0.000 0.444 22 E N 0.737 120.932 120.200 -0.009 0.000 2.150 22 E HA -0.009 2.563 4.350 -2.964 0.000 0.193 22 E C 2.424 179.014 176.600 -0.016 0.000 0.985 22 E CA 0.847 57.243 56.400 -0.008 0.000 0.814 22 E CB -0.106 29.584 29.700 -0.016 0.000 0.752 22 E HN 0.449 nan 8.360 nan 0.000 0.466 23 A N 0.819 123.617 122.820 -0.036 0.000 1.929 23 A HA -0.010 2.531 4.320 -2.964 0.000 0.216 23 A C 2.347 179.913 177.584 -0.030 0.000 1.176 23 A CA 1.369 53.380 52.037 -0.043 0.000 0.628 23 A CB -0.782 18.169 19.000 -0.081 0.000 0.816 23 A HN 0.347 nan 8.150 nan 0.000 0.444 24 G N -0.425 108.358 108.800 -0.029 0.000 2.402 24 G HA2 -0.087 2.094 3.960 -2.964 0.000 0.216 24 G HA3 -0.087 2.094 3.960 -2.964 0.000 0.216 24 G C 1.517 176.375 174.900 -0.071 0.000 1.162 24 G CA 1.193 46.262 45.100 -0.052 0.000 0.777 24 G HN 0.270 nan 8.290 nan 0.000 0.539 25 V N 0.788 120.697 119.914 -0.009 0.000 2.261 25 V HA -0.179 2.163 4.120 -2.964 0.000 0.246 25 V C 2.694 178.842 176.094 0.090 0.000 1.047 25 V CA 2.404 64.756 62.300 0.087 0.000 1.015 25 V CB -0.403 31.498 31.823 0.130 0.000 0.642 25 V HN 0.445 nan 8.190 nan 0.000 0.446 26 E N -0.078 120.149 120.200 0.044 0.000 2.070 26 E HA -0.292 2.280 4.350 -2.964 0.000 0.197 26 E C 2.169 178.784 176.600 0.025 0.000 1.004 26 E CA 2.234 58.656 56.400 0.037 0.000 0.805 26 E CB -0.415 29.293 29.700 0.014 0.000 0.744 26 E HN 0.528 nan 8.360 nan 0.000 0.451 27 M N -0.425 119.165 119.600 -0.017 0.000 2.067 27 M HA -0.183 2.519 4.480 -2.964 0.000 0.260 27 M C 1.990 178.240 176.300 -0.083 0.000 1.069 27 M CA 1.601 56.869 55.300 -0.053 0.000 1.117 27 M CB -0.148 32.401 32.600 -0.087 0.000 1.334 27 M HN 0.226 nan 8.290 nan 0.000 0.407 28 L N 0.439 121.579 121.223 -0.138 0.000 2.093 28 L HA -0.206 2.355 4.340 -2.964 0.000 0.208 28 L C 2.584 179.460 176.870 0.010 0.000 1.085 28 L CA 1.674 56.359 54.840 -0.258 0.000 0.755 28 L CB -0.620 41.127 42.059 -0.519 0.000 0.904 28 L HN 0.433 nan 8.230 nan 0.000 0.435 29 K N -0.088 120.441 120.400 0.215 0.000 2.167 29 K HA -0.110 2.431 4.320 -2.964 0.000 0.203 29 K C 2.124 178.908 176.600 0.306 0.000 1.052 29 K CA 0.647 57.116 56.287 0.303 0.000 0.956 29 K CB -0.139 32.453 32.500 0.155 0.000 0.735 29 K HN 0.119 nan 8.250 nan 0.000 0.451 30 R N -0.186 120.420 120.500 0.177 0.000 2.081 30 R HA -0.146 2.416 4.340 -2.964 0.000 0.235 30 R C 2.287 178.677 176.300 0.150 0.000 1.131 30 R CA 1.775 57.958 56.100 0.138 0.000 0.960 30 R CB -0.589 29.766 30.300 0.091 0.000 0.856 30 R HN 0.274 nan 8.270 nan 0.000 0.436 31 Y N 0.316 120.592 120.300 -0.041 0.000 2.145 31 Y HA -0.196 2.573 4.550 -2.967 0.000 0.286 31 Y C 1.646 177.547 175.900 0.001 0.000 1.145 31 Y CA 1.385 59.441 58.100 -0.073 0.000 1.148 31 Y CB -0.203 38.056 38.460 -0.336 0.000 0.981 31 Y HN -0.095 nan 8.280 nan 0.000 0.507 32 F N 0.204 120.228 119.950 0.124 0.000 2.367 32 F HA -0.012 2.740 4.527 -2.957 0.000 0.298 32 F C 2.363 178.174 175.800 0.019 0.000 1.094 32 F CA 0.890 58.914 58.000 0.040 0.000 1.409 32 F CB -0.601 38.543 39.000 0.240 0.000 1.064 32 F HN -0.053 nan 8.300 nan 0.000 0.528 33 K N 0.658 121.194 120.400 0.227 0.000 2.062 33 K HA -0.153 2.389 4.320 -2.964 0.000 0.205 33 K C 2.132 178.650 176.600 -0.137 0.000 1.051 33 K CA 1.075 57.328 56.287 -0.056 0.000 0.941 33 K CB -0.130 32.383 32.500 0.022 0.000 0.719 33 K HN 0.209 nan 8.250 nan 0.000 0.440 34 K N -0.863 119.435 120.400 -0.170 0.000 2.243 34 K HA -0.053 2.489 4.320 -2.964 0.000 0.201 34 K C -0.112 176.119 176.600 -0.616 0.000 1.051 34 K CA 0.709 56.744 56.287 -0.420 0.000 0.970 34 K CB 0.352 32.531 32.500 -0.535 0.000 0.755 34 K HN 0.031 nan 8.250 nan 0.000 0.465 35 Y N -0.311 119.878 120.300 -0.186 0.000 2.490 35 Y HA 0.266 3.035 4.550 -2.968 0.000 0.346 35 Y C -2.240 173.350 175.900 -0.517 0.000 1.023 35 Y CA -2.006 55.856 58.100 -0.397 0.000 1.142 35 Y CB 1.556 39.677 38.460 -0.566 0.000 1.126 35 Y HN 0.092 nan 8.280 nan 0.000 0.647 36 P HA -0.174 nan 4.420 nan 0.000 0.226 36 P C 1.364 178.666 177.300 0.003 0.000 1.153 36 P CA 1.495 64.585 63.100 -0.017 0.000 0.777 36 P CB 0.035 31.735 31.700 0.001 0.000 0.794 37 H N -0.435 118.680 119.070 0.076 0.000 2.422 37 H HA -0.058 2.718 4.556 -2.967 0.000 0.298 37 H C 1.056 176.452 175.328 0.113 0.000 1.098 37 H CA 1.339 57.428 56.048 0.068 0.000 1.315 37 H CB -1.780 28.021 29.762 0.066 0.000 1.382 37 H HN 0.222 nan 8.280 nan 0.000 0.523 38 N N 0.498 119.164 118.700 -0.058 0.000 2.520 38 N HA -0.066 2.896 4.740 -2.964 0.000 0.185 38 N C 1.554 177.316 175.510 0.420 0.000 1.068 38 N CA 0.132 53.317 53.050 0.226 0.000 0.911 38 N CB 0.032 38.528 38.487 0.015 0.000 0.961 38 N HN 0.046 nan 8.380 nan 0.000 0.446 39 L N 1.320 122.651 121.223 0.181 0.000 2.131 39 L HA -0.120 2.441 4.340 -2.964 0.000 0.210 39 L C 1.234 178.109 176.870 0.009 0.000 1.092 39 L CA 1.505 56.331 54.840 -0.023 0.000 0.759 39 L CB -0.986 40.988 42.059 -0.143 0.000 0.903 39 L HN 0.267 nan 8.230 nan 0.000 0.435 40 N N -1.724 116.969 118.700 -0.011 0.000 2.348 40 N HA -0.203 2.758 4.740 -2.964 0.000 0.185 40 N C 1.333 176.689 175.510 -0.258 0.000 1.019 40 N CA 0.640 53.605 53.050 -0.141 0.000 0.880 40 N CB -0.090 38.296 38.487 -0.168 0.000 0.965 40 N HN 0.489 nan 8.380 nan 0.000 0.437 41 H N -1.015 117.999 119.070 -0.094 0.000 2.535 41 H HA 0.063 2.842 4.556 -2.962 0.000 0.273 41 H C -0.193 174.698 175.328 -0.728 0.000 0.983 41 H CA 0.671 56.521 56.048 -0.329 0.000 1.238 41 H CB 0.289 29.857 29.762 -0.324 0.000 1.412 41 H HN 0.171 nan 8.280 nan 0.000 0.562 42 F N 0.491 120.173 119.950 -0.446 0.000 2.471 42 F HA 0.289 3.036 4.527 -2.967 0.000 0.318 42 F C -1.754 173.297 175.800 -1.248 0.000 1.308 42 F CA -2.380 54.919 58.000 -1.168 0.000 1.162 42 F CB 1.296 39.886 39.000 -0.683 0.000 1.383 42 F HN -0.101 nan 8.300 nan 0.000 0.552 43 P HA -0.224 nan 4.420 nan 0.000 0.216 43 P C 1.487 178.664 177.300 -0.205 0.000 1.154 43 P CA 2.026 64.911 63.100 -0.358 0.000 0.865 43 P CB -0.107 31.525 31.700 -0.113 0.000 0.789 44 W N -2.024 119.224 121.300 -0.087 0.000 2.364 44 W HA -0.033 2.849 4.660 -2.964 0.000 0.281 44 W C 1.860 178.391 176.519 0.019 0.000 1.219 44 W CA 0.396 57.678 57.345 -0.105 0.000 1.220 44 W CB -2.020 27.297 29.460 -0.239 0.000 1.127 44 W HN -0.094 nan 8.180 nan 0.000 0.556 45 F N 1.689 121.536 119.950 -0.173 0.000 2.416 45 F HA 0.019 2.767 4.527 -2.965 0.000 0.296 45 F C 2.329 178.042 175.800 -0.145 0.000 1.099 45 F CA 0.747 58.680 58.000 -0.111 0.000 1.427 45 F CB -0.057 38.810 39.000 -0.222 0.000 1.079 45 F HN -0.100 nan 8.300 nan 0.000 0.536 46 K N -0.018 120.386 120.400 0.006 0.000 2.288 46 K HA -0.131 2.411 4.320 -2.964 0.000 0.201 46 K C 1.238 177.853 176.600 0.024 0.000 1.048 46 K CA 0.959 57.238 56.287 -0.014 0.000 0.956 46 K CB -0.255 32.213 32.500 -0.052 0.000 0.746 46 K HN -0.012 nan 8.250 nan 0.000 0.461 47 E N 1.049 121.280 120.200 0.051 0.000 2.515 47 E HA 0.088 2.659 4.350 -2.964 0.000 0.201 47 E C -0.416 176.220 176.600 0.061 0.000 1.071 47 E CA 0.428 56.863 56.400 0.059 0.000 0.880 47 E CB 0.026 29.775 29.700 0.083 0.000 0.828 47 E HN 0.310 nan 8.360 nan 0.000 0.540 48 I N 1.426 122.032 120.570 0.060 0.000 2.498 48 I HA 0.273 2.665 4.170 -2.964 0.000 0.290 48 I C -2.211 173.912 176.117 0.009 0.000 1.032 48 I CA -2.757 58.565 61.300 0.037 0.000 1.073 48 I CB 2.046 40.073 38.000 0.045 0.000 1.251 48 I HN -0.164 nan 8.210 nan 0.000 0.426 49 P HA -0.068 nan 4.420 nan 0.000 0.264 49 P C 0.504 177.804 177.300 0.001 0.000 1.183 49 P CA 0.165 63.278 63.100 0.021 0.000 0.763 49 P CB 0.616 32.322 31.700 0.011 0.000 0.807 50 F N 3.127 123.029 119.950 -0.081 0.000 2.126 50 F HA -0.206 2.541 4.527 -2.966 0.000 0.299 50 F C 1.402 177.123 175.800 -0.132 0.000 1.096 50 F CA 1.821 59.757 58.000 -0.106 0.000 1.255 50 F CB -0.217 38.742 39.000 -0.067 0.000 0.997 50 F HN 0.195 nan 8.300 nan 0.000 0.479 51 D N -0.160 120.232 120.400 -0.014 0.000 2.371 51 D HA -0.074 2.788 4.640 -2.964 0.000 0.221 51 D C 1.307 177.492 176.300 -0.192 0.000 0.986 51 D CA 0.757 54.703 54.000 -0.089 0.000 0.899 51 D CB -0.289 40.531 40.800 0.033 0.000 0.902 51 D HN 0.344 nan 8.370 nan 0.000 0.530 52 D N -0.847 119.423 120.400 -0.218 0.000 2.367 52 D HA 0.099 2.961 4.640 -2.964 0.000 0.207 52 D C 2.056 178.155 176.300 -0.334 0.000 1.034 52 D CA -0.008 53.870 54.000 -0.204 0.000 0.861 52 D CB 0.274 41.003 40.800 -0.119 0.000 0.943 52 D HN 0.188 nan 8.370 nan 0.000 0.515 53 L N 0.968 121.847 121.223 -0.573 0.000 2.017 53 L HA -0.096 2.466 4.340 -2.964 0.000 0.208 53 L C -0.554 175.661 176.870 -1.092 0.000 1.073 53 L CA 1.320 55.570 54.840 -0.984 0.000 0.745 53 L CB -1.281 39.902 42.059 -1.461 0.000 0.894 53 L HN 0.007 nan 8.230 nan 0.000 0.432 54 P HA -0.231 nan 4.420 nan 0.000 0.218 54 P C 0.784 177.992 177.300 -0.154 0.000 1.146 54 P CA 1.489 64.374 63.100 -0.358 0.000 0.820 54 P CB 0.047 31.612 31.700 -0.225 0.000 0.778 55 E N -1.312 118.782 120.200 -0.177 0.000 2.496 55 E HA 0.074 2.646 4.350 -2.964 0.000 0.202 55 E C -0.006 176.573 176.600 -0.034 0.000 1.021 55 E CA -0.330 56.029 56.400 -0.069 0.000 1.015 55 E CB -0.260 29.402 29.700 -0.065 0.000 1.102 55 E HN 0.102 nan 8.360 nan 0.000 0.452 56 N N -0.193 118.490 118.700 -0.028 0.000 2.399 56 N HA 0.185 3.147 4.740 -2.964 0.000 0.295 56 N C 0.509 176.128 175.510 0.181 0.000 1.048 56 N CA 0.135 53.223 53.050 0.064 0.000 0.886 56 N CB 1.710 40.224 38.487 0.045 0.000 1.185 56 N HN 0.067 nan 8.380 nan 0.000 0.487 57 A N 4.162 127.083 122.820 0.169 0.000 1.898 57 A HA -0.122 2.420 4.320 -2.964 0.000 0.216 57 A C 2.059 179.784 177.584 0.234 0.000 1.181 57 A CA 1.054 53.190 52.037 0.165 0.000 0.620 57 A CB -0.352 18.717 19.000 0.115 0.000 0.819 57 A HN 0.845 nan 8.150 nan 0.000 0.442 58 R N -1.956 118.728 120.500 0.306 0.000 2.189 58 R HA -0.058 2.504 4.340 -2.964 0.000 0.223 58 R C 1.725 178.388 176.300 0.605 0.000 1.092 58 R CA 1.349 57.678 56.100 0.381 0.000 0.989 58 R CB -0.285 30.222 30.300 0.345 0.000 0.876 58 R HN 0.551 nan 8.270 nan 0.000 0.457 59 F N 0.841 121.019 119.950 0.379 0.000 2.317 59 F HA 0.089 2.838 4.527 -2.963 0.000 0.293 59 F C 1.699 177.570 175.800 0.117 0.000 1.085 59 F CA 0.934 59.027 58.000 0.154 0.000 1.390 59 F CB 0.227 39.055 39.000 -0.288 0.000 1.077 59 F HN -0.153 nan 8.300 nan 0.000 0.517 60 K N -0.333 120.253 120.400 0.311 0.000 2.057 60 K HA -0.102 2.440 4.320 -2.964 0.000 0.206 60 K C 1.871 178.540 176.600 0.115 0.000 1.050 60 K CA 1.884 58.272 56.287 0.168 0.000 0.935 60 K CB -0.611 31.983 32.500 0.156 0.000 0.715 60 K HN 0.207 nan 8.250 nan 0.000 0.439 61 T N 0.182 114.835 114.554 0.165 0.000 2.788 61 T HA -0.173 2.399 4.350 -2.964 0.000 0.268 61 T C 1.725 176.528 174.700 0.172 0.000 1.044 61 T CA 1.591 63.782 62.100 0.151 0.000 1.139 61 T CB -0.316 68.649 68.868 0.161 0.000 0.867 61 T HN 0.341 nan 8.240 nan 0.000 0.454 62 H N 0.824 119.973 119.070 0.130 0.000 2.363 62 H HA 0.132 2.910 4.556 -2.963 0.000 0.301 62 H C 2.347 177.708 175.328 0.056 0.000 1.074 62 H CA 1.509 57.647 56.048 0.150 0.000 1.354 62 H CB -0.767 29.173 29.762 0.296 0.000 1.397 62 H HN 0.299 nan 8.280 nan 0.000 0.516 63 G N -0.622 108.112 108.800 -0.110 0.000 2.491 63 G HA2 -0.332 1.849 3.960 -2.964 0.000 0.218 63 G HA3 -0.332 1.849 3.960 -2.964 0.000 0.218 63 G C 1.746 176.589 174.900 -0.095 0.000 1.180 63 G CA 1.670 46.662 45.100 -0.181 0.000 0.774 63 G HN 0.493 nan 8.290 nan 0.000 0.562 64 T N 0.915 115.451 114.554 -0.030 0.000 2.665 64 T HA -0.154 2.418 4.350 -2.964 0.000 0.268 64 T C 2.423 177.133 174.700 0.017 0.000 1.035 64 T CA 1.366 63.471 62.100 0.008 0.000 1.151 64 T CB -0.207 68.679 68.868 0.030 0.000 0.862 64 T HN 0.221 nan 8.240 nan 0.000 0.438 65 R N 0.471 120.970 120.500 -0.000 0.000 2.096 65 R HA 0.032 2.593 4.340 -2.964 0.000 0.235 65 R C 2.527 178.833 176.300 0.010 0.000 1.127 65 R CA 1.039 57.149 56.100 0.017 0.000 0.968 65 R CB -0.697 29.632 30.300 0.048 0.000 0.861 65 R HN 0.458 nan 8.270 nan 0.000 0.440 66 I N 1.009 121.538 120.570 -0.069 0.000 2.163 66 I HA -0.304 2.088 4.170 -2.964 0.000 0.243 66 I C 2.359 178.553 176.117 0.128 0.000 1.085 66 I CA 1.430 62.736 61.300 0.010 0.000 1.347 66 I CB -0.318 37.642 38.000 -0.068 0.000 1.044 66 I HN 0.141 nan 8.210 nan 0.000 0.408 67 L N -0.101 121.204 121.223 0.136 0.000 2.217 67 L HA -0.103 2.459 4.340 -2.964 0.000 0.211 67 L C 2.705 179.758 176.870 0.305 0.000 1.107 67 L CA 0.740 55.748 54.840 0.280 0.000 0.783 67 L CB -0.512 41.690 42.059 0.238 0.000 0.919 67 L HN 0.225 nan 8.230 nan 0.000 0.442 68 R N 0.014 120.621 120.500 0.179 0.000 2.115 68 R HA -0.150 2.411 4.340 -2.964 0.000 0.226 68 R C 2.066 178.427 176.300 0.102 0.000 1.100 68 R CA 0.999 57.187 56.100 0.148 0.000 0.980 68 R CB -0.293 30.061 30.300 0.089 0.000 0.875 68 R HN 0.473 nan 8.270 nan 0.000 0.445 69 Q N 0.542 120.386 119.800 0.074 0.000 2.083 69 Q HA -0.071 2.491 4.340 -2.964 0.000 0.198 69 Q C 1.920 177.893 176.000 -0.046 0.000 0.969 69 Q CA 1.239 57.029 55.803 -0.022 0.000 0.838 69 Q CB 0.106 28.835 28.738 -0.015 0.000 0.900 69 Q HN 0.019 nan 8.270 nan 0.000 0.436 70 V N 1.620 121.622 119.914 0.147 0.000 2.324 70 V HA -0.295 2.046 4.120 -2.964 0.000 0.250 70 V C 1.993 178.075 176.094 -0.020 0.000 1.060 70 V CA 2.176 64.592 62.300 0.194 0.000 1.042 70 V CB -0.792 31.186 31.823 0.260 0.000 0.650 70 V HN 0.534 nan 8.190 nan 0.000 0.450 71 D N 0.092 120.574 120.400 0.137 0.000 2.116 71 D HA -0.217 2.644 4.640 -2.964 0.000 0.193 71 D C 2.209 178.541 176.300 0.055 0.000 0.998 71 D CA 1.828 55.962 54.000 0.224 0.000 0.836 71 D CB -0.133 40.887 40.800 0.367 0.000 0.951 71 D HN 0.594 nan 8.370 nan 0.000 0.449 72 E N -0.546 119.648 120.200 -0.010 0.000 2.110 72 E HA -0.099 2.473 4.350 -2.964 0.000 0.193 72 E C 2.211 178.751 176.600 -0.100 0.000 0.988 72 E CA 0.883 57.240 56.400 -0.072 0.000 0.804 72 E CB -0.301 29.312 29.700 -0.145 0.000 0.745 72 E HN 0.408 nan 8.360 nan 0.000 0.458 73 G N 1.272 109.981 108.800 -0.151 0.000 2.440 73 G HA2 -0.248 1.933 3.960 -2.964 0.000 0.218 73 G HA3 -0.248 1.933 3.960 -2.964 0.000 0.218 73 G C 1.757 176.891 174.900 0.389 0.000 1.154 73 G CA 0.719 45.841 45.100 0.037 0.000 0.767 73 G HN 0.138 nan 8.290 nan 0.000 0.552 74 V N 0.429 120.428 119.914 0.142 0.000 2.490 74 V HA -0.119 2.223 4.120 -2.964 0.000 0.250 74 V C 2.732 178.854 176.094 0.046 0.000 1.061 74 V CA 2.002 64.273 62.300 -0.049 0.000 1.064 74 V CB -0.281 31.232 31.823 -0.517 0.000 0.670 74 V HN 0.350 nan 8.190 nan 0.000 0.461 75 K N 0.122 120.559 120.400 0.062 0.000 2.155 75 K HA 0.044 2.586 4.320 -2.964 0.000 0.203 75 K C 1.894 178.542 176.600 0.080 0.000 1.052 75 K CA 1.235 57.561 56.287 0.064 0.000 0.948 75 K CB -0.181 32.351 32.500 0.053 0.000 0.728 75 K HN 0.457 nan 8.250 nan 0.000 0.448 76 A N 1.003 123.900 122.820 0.129 0.000 2.307 76 A HA 0.112 2.654 4.320 -2.964 0.000 0.218 76 A C 0.525 178.250 177.584 0.235 0.000 1.228 76 A CA -0.223 51.911 52.037 0.162 0.000 0.857 76 A CB 0.001 19.092 19.000 0.152 0.000 0.897 76 A HN 0.168 nan 8.150 nan 0.000 0.495 77 L N 2.369 123.723 121.223 0.218 0.000 2.418 77 L HA 0.272 2.833 4.340 -2.964 0.000 0.274 77 L C 0.056 176.894 176.870 -0.053 0.000 1.135 77 L CA 0.223 55.115 54.840 0.087 0.000 0.870 77 L CB 0.832 42.960 42.059 0.114 0.000 1.154 77 L HN 0.471 nan 8.230 nan 0.000 0.462 78 S N 3.550 119.165 115.700 -0.141 0.000 2.709 78 S HA 0.511 3.203 4.470 -2.964 0.000 0.302 78 S C -0.289 174.141 174.600 -0.285 0.000 1.127 78 S CA -0.923 57.182 58.200 -0.159 0.000 0.905 78 S CB 1.667 64.816 63.200 -0.085 0.000 1.151 78 S HN 0.299 nan 8.310 nan 0.000 0.510 79 V N 2.556 122.333 119.914 -0.228 0.000 2.644 79 V HA 0.044 2.386 4.120 -2.964 0.000 0.305 79 V C 0.158 176.077 176.094 -0.293 0.000 1.053 79 V CA 1.067 63.210 62.300 -0.262 0.000 1.186 79 V CB -0.696 31.032 31.823 -0.159 0.000 0.895 79 V HN 1.056 nan 8.190 nan 0.000 0.490 80 D N 3.725 123.883 120.400 -0.404 0.000 2.882 80 D HA -0.273 2.588 4.640 -2.964 0.000 0.229 80 D C 0.294 176.477 176.300 -0.196 0.000 1.167 80 D CA 1.170 54.991 54.000 -0.298 0.000 0.759 80 D CB -1.238 39.499 40.800 -0.105 0.000 1.088 80 D HN 0.703 nan 8.370 nan 0.000 0.425 81 F N -2.278 117.523 119.950 -0.248 0.000 3.004 81 F HA -0.230 2.509 4.527 -2.979 0.000 0.264 81 F C 1.805 177.495 175.800 -0.184 0.000 0.979 81 F CA 0.550 58.330 58.000 -0.367 0.000 0.896 81 F CB -1.814 36.889 39.000 -0.496 0.000 0.813 81 F HN 0.207 nan 8.300 nan 0.000 0.804 82 G N -0.776 108.002 108.800 -0.036 0.000 2.572 82 G HA2 -0.092 2.089 3.960 -2.964 0.000 0.216 82 G HA3 -0.092 2.089 3.960 -2.964 0.000 0.216 82 G C 0.211 175.129 174.900 0.030 0.000 1.133 82 G CA 0.574 45.676 45.100 0.002 0.000 0.791 82 G HN 0.423 nan 8.290 nan 0.000 0.538 83 D N -0.091 120.334 120.400 0.043 0.000 2.274 83 D HA 0.290 3.152 4.640 -2.964 0.000 0.239 83 D C 1.301 177.673 176.300 0.121 0.000 1.104 83 D CA -0.409 53.631 54.000 0.067 0.000 0.840 83 D CB 1.475 42.310 40.800 0.058 0.000 1.100 83 D HN -0.142 nan 8.370 nan 0.000 0.477 84 K N 2.515 122.968 120.400 0.089 0.000 2.360 84 K HA -0.109 2.433 4.320 -2.964 0.000 0.201 84 K C 1.773 178.427 176.600 0.089 0.000 1.046 84 K CA 1.012 57.354 56.287 0.091 0.000 0.945 84 K CB -0.165 32.366 32.500 0.052 0.000 0.750 84 K HN 0.465 nan 8.250 nan 0.000 0.464 85 K N -0.853 119.595 120.400 0.080 0.000 2.211 85 K HA -0.079 2.463 4.320 -2.964 0.000 0.204 85 K C 1.738 178.371 176.600 0.055 0.000 1.047 85 K CA 1.655 57.969 56.287 0.047 0.000 0.935 85 K CB -0.304 32.220 32.500 0.039 0.000 0.728 85 K HN 0.317 nan 8.250 nan 0.000 0.452 86 F N 2.008 121.957 119.950 -0.001 0.000 2.075 86 F HA -0.217 2.526 4.527 -2.973 0.000 0.297 86 F C 1.322 177.139 175.800 0.028 0.000 1.113 86 F CA 1.885 59.902 58.000 0.028 0.000 1.218 86 F CB -0.210 38.872 39.000 0.137 0.000 0.984 86 F HN 0.052 nan 8.300 nan 0.000 0.472 87 D N 0.277 120.792 120.400 0.191 0.000 2.158 87 D HA -0.218 2.644 4.640 -2.964 0.000 0.197 87 D C 1.810 178.078 176.300 -0.055 0.000 0.995 87 D CA 1.648 55.699 54.000 0.086 0.000 0.846 87 D CB -0.423 40.438 40.800 0.102 0.000 0.941 87 D HN 0.303 nan 8.370 nan 0.000 0.456 88 D N -0.072 120.273 120.400 -0.091 0.000 2.106 88 D HA -0.135 2.727 4.640 -2.964 0.000 0.191 88 D C 2.278 178.421 176.300 -0.261 0.000 0.997 88 D CA 0.761 54.680 54.000 -0.135 0.000 0.834 88 D CB -0.529 40.204 40.800 -0.112 0.000 0.956 88 D HN 0.095 nan 8.370 nan 0.000 0.448 89 V N -0.333 119.285 119.914 -0.493 0.000 2.380 89 V HA -0.231 2.111 4.120 -2.964 0.000 0.251 89 V C 1.927 177.558 176.094 -0.773 0.000 1.063 89 V CA 1.649 63.466 62.300 -0.806 0.000 1.055 89 V CB -0.622 30.381 31.823 -1.367 0.000 0.657 89 V HN 0.329 nan 8.190 nan 0.000 0.455 90 W N -0.696 120.440 121.300 -0.274 0.000 3.114 90 W HA 0.217 3.113 4.660 -2.940 0.000 0.279 90 W C 2.273 178.699 176.519 -0.155 0.000 1.277 90 W CA -0.398 56.803 57.345 -0.240 0.000 1.630 90 W CB -0.012 29.238 29.460 -0.349 0.000 1.087 90 W HN 0.020 nan 8.180 nan 0.000 0.637 91 K N 1.094 121.500 120.400 0.010 0.000 2.155 91 K HA -0.131 2.411 4.320 -2.964 0.000 0.203 91 K C 1.883 178.471 176.600 -0.021 0.000 1.052 91 K CA 1.060 57.341 56.287 -0.009 0.000 0.948 91 K CB -0.049 32.436 32.500 -0.025 0.000 0.728 91 K HN 0.009 nan 8.250 nan 0.000 0.448 92 K N 1.154 121.519 120.400 -0.058 0.000 2.097 92 K HA -0.126 2.415 4.320 -2.964 0.000 0.205 92 K C 2.041 178.658 176.600 0.028 0.000 1.050 92 K CA 0.744 57.007 56.287 -0.040 0.000 0.938 92 K CB -0.019 32.425 32.500 -0.094 0.000 0.718 92 K HN 0.000 nan 8.250 nan 0.000 0.442 93 L N 0.807 122.059 121.223 0.049 0.000 2.017 93 L HA -0.078 2.483 4.340 -2.964 0.000 0.208 93 L C 2.230 179.179 176.870 0.132 0.000 1.073 93 L CA 1.960 56.880 54.840 0.132 0.000 0.745 93 L CB -0.664 41.495 42.059 0.167 0.000 0.894 93 L HN 0.238 nan 8.230 nan 0.000 0.432 94 A N -0.192 122.661 122.820 0.055 0.000 1.915 94 A HA -0.354 2.188 4.320 -2.964 0.000 0.220 94 A C 2.198 179.816 177.584 0.058 0.000 1.198 94 A CA 2.438 54.479 52.037 0.006 0.000 0.647 94 A CB -0.913 18.066 19.000 -0.035 0.000 0.825 94 A HN 0.793 nan 8.150 nan 0.000 0.456 95 Q N -2.654 117.180 119.800 0.057 0.000 2.424 95 Q HA 0.044 2.606 4.340 -2.964 0.000 0.204 95 Q C 1.363 177.422 176.000 0.098 0.000 0.933 95 Q CA 1.349 57.185 55.803 0.055 0.000 0.929 95 Q CB -0.280 28.468 28.738 0.017 0.000 1.037 95 Q HN 0.406 nan 8.270 nan 0.000 0.511 96 T N -0.353 114.292 114.554 0.151 0.000 3.044 96 T HA 0.043 2.614 4.350 -2.964 0.000 0.255 96 T C 0.439 175.199 174.700 0.101 0.000 1.073 96 T CA 0.769 62.957 62.100 0.147 0.000 1.125 96 T CB 0.061 69.058 68.868 0.215 0.000 0.908 96 T HN 0.444 nan 8.240 nan 0.000 0.480 97 H N -0.841 118.282 119.070 0.089 0.000 2.740 97 H HA 0.281 3.061 4.556 -2.960 0.000 0.265 97 H C 1.780 177.142 175.328 0.056 0.000 0.978 97 H CA 0.160 56.260 56.048 0.087 0.000 1.198 97 H CB 0.023 29.874 29.762 0.147 0.000 1.467 97 H HN 0.327 nan 8.280 nan 0.000 0.511 98 H N 1.034 120.141 119.070 0.062 0.000 2.456 98 H HA -0.141 2.636 4.556 -2.965 0.000 0.296 98 H C 1.969 177.299 175.328 0.004 0.000 1.079 98 H CA 1.680 57.726 56.048 -0.004 0.000 1.322 98 H CB 0.479 30.226 29.762 -0.025 0.000 1.388 98 H HN 0.639 nan 8.280 nan 0.000 0.538 99 E N 1.751 121.884 120.200 -0.111 0.000 2.106 99 E HA -0.081 2.491 4.350 -2.964 0.000 0.192 99 E C 1.460 177.978 176.600 -0.136 0.000 0.984 99 E CA 0.969 57.277 56.400 -0.153 0.000 0.806 99 E CB -0.169 nan 29.700 nan 0.000 0.750 99 E HN 0.456 nan 8.360 nan 0.000 0.458 100 K N 1.022 121.373 120.400 -0.081 0.000 2.185 100 K HA 0.150 2.692 4.320 -2.964 0.000 0.271 100 K C -0.339 176.245 176.600 -0.026 0.000 1.013 100 K CA -0.413 55.856 56.287 -0.030 0.000 0.943 100 K CB 1.018 33.519 32.500 0.001 0.000 0.998 100 K HN -0.003 nan 8.250 nan 0.000 0.468 101 K N 3.409 123.824 120.400 0.025 0.000 2.518 101 K HA 0.148 2.689 4.320 -2.964 0.000 0.244 101 K C -0.748 175.946 176.600 0.157 0.000 1.232 101 K CA -0.327 55.996 56.287 0.060 0.000 1.189 101 K CB -0.096 32.433 32.500 0.049 0.000 1.737 101 K HN 0.237 nan 8.250 nan 0.000 0.333 102 V N 2.938 122.914 119.914 0.105 0.000 2.470 102 V HA -0.025 2.317 4.120 -2.964 0.000 0.276 102 V C 0.930 177.175 176.094 0.252 0.000 1.040 102 V CA -0.322 61.991 62.300 0.021 0.000 1.008 102 V CB 0.125 31.804 31.823 -0.240 0.000 0.990 102 V HN 0.566 nan 8.190 nan 0.000 0.477 103 E N 4.737 125.083 120.200 0.244 0.000 2.314 103 E HA 0.352 2.923 4.350 -2.964 0.000 0.262 103 E C 0.900 177.721 176.600 0.368 0.000 1.093 103 E CA -0.885 55.700 56.400 0.309 0.000 0.908 103 E CB 1.103 30.917 29.700 0.189 0.000 1.091 103 E HN 0.365 nan 8.360 nan 0.000 0.425 104 R N 1.025 121.656 120.500 0.219 0.000 2.117 104 R HA -0.181 2.381 4.340 -2.964 0.000 0.243 104 R C 2.207 178.519 176.300 0.020 0.000 1.143 104 R CA 1.887 57.949 56.100 -0.063 0.000 0.968 104 R CB -0.376 29.632 30.300 -0.486 0.000 0.863 104 R HN 0.687 nan 8.270 nan 0.000 0.444 105 R N -0.268 120.251 120.500 0.032 0.000 2.105 105 R HA -0.077 2.485 4.340 -2.964 0.000 0.239 105 R C 1.884 178.192 176.300 0.013 0.000 1.135 105 R CA 1.854 57.964 56.100 0.016 0.000 0.967 105 R CB -0.292 30.028 30.300 0.032 0.000 0.861 105 R HN 0.278 nan 8.270 nan 0.000 0.442 106 S N -0.307 115.419 115.700 0.044 0.000 2.383 106 S HA -0.110 2.582 4.470 -2.964 0.000 0.227 106 S C 1.519 176.061 174.600 -0.097 0.000 1.026 106 S CA 1.045 59.236 58.200 -0.016 0.000 0.981 106 S CB -0.205 62.952 63.200 -0.072 0.000 0.818 106 S HN 0.411 nan 8.310 nan 0.000 0.472 107 Y N 2.171 122.370 120.300 -0.168 0.000 2.263 107 Y HA 0.013 2.781 4.550 -2.971 0.000 0.292 107 Y C 2.401 178.141 175.900 -0.267 0.000 1.130 107 Y CA 0.628 58.487 58.100 -0.401 0.000 1.179 107 Y CB -0.402 37.489 38.460 -0.948 0.000 0.998 107 Y HN 0.199 nan 8.280 nan 0.000 0.532 108 N N 0.458 119.152 118.700 -0.010 0.000 2.120 108 N HA -0.168 2.794 4.740 -2.964 0.000 0.188 108 N C 1.569 177.088 175.510 0.015 0.000 1.024 108 N CA 1.491 54.584 53.050 0.071 0.000 0.852 108 N CB -0.345 38.166 38.487 0.041 0.000 1.003 108 N HN 0.497 nan 8.380 nan 0.000 0.424 109 E N 0.124 120.267 120.200 -0.095 0.000 2.150 109 E HA -0.123 2.448 4.350 -2.964 0.000 0.193 109 E C 1.766 178.349 176.600 -0.028 0.000 0.985 109 E CA 0.424 56.663 56.400 -0.269 0.000 0.814 109 E CB -0.022 29.183 29.700 -0.825 0.000 0.752 109 E HN 0.124 nan 8.360 nan 0.000 0.466 110 L N 1.499 122.684 121.223 -0.063 0.000 2.072 110 L HA -0.120 2.442 4.340 -2.964 0.000 0.205 110 L C 2.158 178.880 176.870 -0.246 0.000 1.079 110 L CA 1.762 56.408 54.840 -0.324 0.000 0.752 110 L CB -0.317 41.408 42.059 -0.556 0.000 0.906 110 L HN -0.108 nan 8.230 nan 0.000 0.436 111 K N -0.432 119.849 120.400 -0.198 0.000 2.059 111 K HA -0.308 2.234 4.320 -2.964 0.000 0.212 111 K C 1.958 178.408 176.600 -0.250 0.000 1.050 111 K CA 2.133 58.180 56.287 -0.400 0.000 0.927 111 K CB -0.441 31.929 32.500 -0.217 0.000 0.714 111 K HN 0.495 nan 8.250 nan 0.000 0.447 112 D N 0.505 120.878 120.400 -0.046 0.000 2.116 112 D HA -0.204 2.658 4.640 -2.964 0.000 0.193 112 D C 1.846 178.167 176.300 0.035 0.000 0.998 112 D CA 1.638 55.676 54.000 0.064 0.000 0.836 112 D CB -0.012 40.904 40.800 0.193 0.000 0.951 112 D HN 0.233 nan 8.370 nan 0.000 0.449 113 I N 0.478 121.075 120.570 0.045 0.000 2.163 113 I HA -0.175 2.217 4.170 -2.964 0.000 0.240 113 I C 2.684 178.770 176.117 -0.052 0.000 1.081 113 I CA 0.708 62.031 61.300 0.038 0.000 1.353 113 I CB -1.078 36.975 38.000 0.088 0.000 1.054 113 I HN 0.168 nan 8.210 nan 0.000 0.407 114 I N 0.943 121.431 120.570 -0.137 0.000 2.145 114 I HA -0.341 2.051 4.170 -2.964 0.000 0.244 114 I C 2.573 178.631 176.117 -0.098 0.000 1.075 114 I CA 1.679 62.910 61.300 -0.114 0.000 1.332 114 I CB -0.279 37.604 38.000 -0.195 0.000 1.033 114 I HN 0.144 nan 8.210 nan 0.000 0.410 115 I N 0.069 120.539 120.570 -0.167 0.000 2.394 115 I HA -0.261 2.131 4.170 -2.964 0.000 0.251 115 I C 2.459 178.505 176.117 -0.119 0.000 1.136 115 I CA 1.326 62.514 61.300 -0.187 0.000 1.425 115 I CB -0.372 37.493 38.000 -0.225 0.000 1.079 115 I HN 0.301 nan 8.210 nan 0.000 0.425 116 E N 0.395 120.562 120.200 -0.055 0.000 2.072 116 E HA -0.207 2.364 4.350 -2.964 0.000 0.191 116 E C 2.325 178.908 176.600 -0.029 0.000 0.985 116 E CA 1.346 57.735 56.400 -0.019 0.000 0.801 116 E CB 0.068 29.778 29.700 0.016 0.000 0.750 116 E HN 0.361 nan 8.360 nan 0.000 0.452 117 V N 0.029 119.925 119.914 -0.031 0.000 2.427 117 V HA -0.186 2.155 4.120 -2.964 0.000 0.248 117 V C 2.062 178.129 176.094 -0.046 0.000 1.051 117 V CA 1.523 63.806 62.300 -0.028 0.000 1.048 117 V CB -0.156 31.655 31.823 -0.020 0.000 0.666 117 V HN 0.111 nan 8.190 nan 0.000 0.456 118 V N -0.278 119.596 119.914 -0.066 0.000 2.282 118 V HA -0.323 2.019 4.120 -2.964 0.000 0.249 118 V C 2.769 178.815 176.094 -0.079 0.000 1.057 118 V CA 2.507 64.752 62.300 -0.092 0.000 1.032 118 V CB -1.291 30.417 31.823 -0.193 0.000 0.645 118 V HN 0.745 nan 8.190 nan 0.000 0.447 119 C N 0.687 119.941 119.300 -0.075 0.000 2.403 119 C HA -0.165 2.517 4.460 -2.964 0.000 0.277 119 C C 3.250 178.227 174.990 -0.021 0.000 1.248 119 C CA 1.770 60.766 59.018 -0.036 0.000 1.762 119 C CB -1.122 26.607 27.740 -0.018 0.000 2.014 119 C HN 0.799 nan 8.230 nan 0.000 0.486 120 S N -1.373 114.313 115.700 -0.024 0.000 2.489 120 S HA -0.082 2.610 4.470 -2.964 0.000 0.228 120 S C 1.517 176.103 174.600 -0.023 0.000 0.995 120 S CA 1.457 59.647 58.200 -0.017 0.000 0.934 120 S CB -0.581 62.612 63.200 -0.013 0.000 0.771 120 S HN 0.699 nan 8.310 nan 0.000 0.522 121 C N 1.078 120.357 119.300 -0.036 0.000 2.522 121 C HA 0.406 3.087 4.460 -2.964 0.000 0.280 121 C C 0.890 175.862 174.990 -0.030 0.000 1.303 121 C CA -0.236 58.757 59.018 -0.043 0.000 1.709 121 C CB -0.751 26.946 27.740 -0.071 0.000 2.071 121 C HN 0.523 nan 8.230 nan 0.000 0.492 122 V N -0.595 119.305 119.914 -0.023 0.000 2.735 122 V HA 0.667 3.009 4.120 -2.964 0.000 0.310 122 V C -0.138 175.959 176.094 0.006 0.000 1.061 122 V CA -0.969 61.329 62.300 -0.003 0.000 0.913 122 V CB 1.062 32.892 31.823 0.013 0.000 1.005 122 V HN 0.232 nan 8.190 nan 0.000 0.428 123 K N 3.938 124.347 120.400 0.015 0.000 2.315 123 K HA 0.613 3.155 4.320 -2.964 0.000 0.291 123 K C -0.477 176.147 176.600 0.039 0.000 1.074 123 K CA -0.091 56.209 56.287 0.022 0.000 0.936 123 K CB -0.351 32.161 32.500 0.021 0.000 1.049 123 K HN 0.679 nan 8.250 nan 0.000 0.471 124 L N 2.335 123.586 121.223 0.047 0.000 2.418 124 L HA 0.333 2.894 4.340 -2.964 0.000 0.265 124 L C 0.803 177.717 176.870 0.074 0.000 1.143 124 L CA -0.983 53.904 54.840 0.078 0.000 0.809 124 L CB 1.107 43.223 42.059 0.095 0.000 1.124 124 L HN 0.976 nan 8.230 nan 0.000 0.456 125 N N -0.240 118.510 118.700 0.084 0.000 2.538 125 N HA 0.180 3.142 4.740 -2.964 0.000 0.292 125 N C 0.295 175.862 175.510 0.096 0.000 1.262 125 N CA -0.755 52.339 53.050 0.074 0.000 0.976 125 N CB 0.496 39.018 38.487 0.059 0.000 1.161 125 N HN 0.484 nan 8.380 nan 0.000 0.598 126 E N -0.071 120.176 120.200 0.078 0.000 2.110 126 E HA -0.152 2.420 4.350 -2.964 0.000 0.193 126 E C 1.139 177.812 176.600 0.122 0.000 0.988 126 E CA 1.442 57.895 56.400 0.088 0.000 0.804 126 E CB -0.243 29.483 29.700 0.044 0.000 0.745 126 E HN 0.578 nan 8.360 nan 0.000 0.458 127 K N 0.281 120.743 120.400 0.103 0.000 2.148 127 K HA -0.089 2.453 4.320 -2.964 0.000 0.204 127 K C 2.227 178.935 176.600 0.179 0.000 1.050 127 K CA 1.256 57.619 56.287 0.127 0.000 0.942 127 K CB 0.004 32.551 32.500 0.078 0.000 0.724 127 K HN 0.174 nan 8.250 nan 0.000 0.446 128 Q N -0.156 119.746 119.800 0.170 0.000 2.163 128 Q HA -0.053 2.509 4.340 -2.964 0.000 0.198 128 Q C 2.065 178.263 176.000 0.330 0.000 0.954 128 Q CA 0.718 56.647 55.803 0.210 0.000 0.851 128 Q CB 0.206 29.064 28.738 0.201 0.000 0.928 128 Q HN 0.039 nan 8.270 nan 0.000 0.459 129 V N 0.843 120.933 119.914 0.293 0.000 2.255 129 V HA -0.344 1.997 4.120 -2.964 0.000 0.247 129 V C 2.271 178.625 176.094 0.435 0.000 1.051 129 V CA 2.203 64.705 62.300 0.336 0.000 1.018 129 V CB -0.754 31.225 31.823 0.259 0.000 0.641 129 V HN 0.547 nan 8.190 nan 0.000 0.445 130 H N 0.118 119.335 119.070 0.245 0.000 2.319 130 H HA -0.218 2.552 4.556 -2.976 0.000 0.297 130 H C 2.245 177.710 175.328 0.229 0.000 1.097 130 H CA 1.912 58.088 56.048 0.212 0.000 1.285 130 H CB 0.114 29.945 29.762 0.115 0.000 1.368 130 H HN 0.433 nan 8.280 nan 0.000 0.495 131 A N 0.160 123.069 122.820 0.150 0.000 1.930 131 A HA -0.183 2.359 4.320 -2.964 0.000 0.217 131 A C 2.189 179.801 177.584 0.047 0.000 1.175 131 A CA 1.172 53.222 52.037 0.022 0.000 0.627 131 A CB -1.138 17.848 19.000 -0.022 0.000 0.815 131 A HN 0.552 nan 8.150 nan 0.000 0.443 132 Y N -0.682 119.676 120.300 0.096 0.000 2.274 132 Y HA -0.260 2.492 4.550 -2.997 0.000 0.290 132 Y C 2.505 178.516 175.900 0.185 0.000 1.145 132 Y CA 2.080 60.240 58.100 0.101 0.000 1.203 132 Y CB -0.323 38.182 38.460 0.076 0.000 0.984 132 Y HN 0.522 nan 8.280 nan 0.000 0.533 133 H N -0.640 118.609 119.070 0.298 0.000 2.357 133 H HA -0.103 4.526 4.556 0.121 0.000 0.301 133 H C 2.065 177.465 175.328 0.121 0.000 1.082 133 H CA 1.642 57.813 56.048 0.205 0.000 1.342 133 H CB 0.055 29.885 29.762 0.113 0.000 1.389 133 H HN 0.156 nan 8.280 nan 0.000 0.511 134 K N -0.126 120.364 120.400 0.150 0.000 2.097 134 K HA -0.161 2.381 4.320 -2.964 0.000 0.206 134 K C 1.901 178.580 176.600 0.133 0.000 1.049 134 K CA 1.219 57.559 56.287 0.089 0.000 0.933 134 K CB -0.246 32.284 32.500 0.050 0.000 0.717 134 K HN 0.178 nan 8.250 nan 0.000 0.442 135 F N 1.083 121.043 119.950 0.016 0.000 2.043 135 F HA -0.279 2.453 4.527 -2.991 0.000 0.297 135 F C 1.862 177.474 175.800 -0.313 0.000 1.121 135 F CA 1.685 59.640 58.000 -0.075 0.000 1.199 135 F CB -0.363 38.488 39.000 -0.249 0.000 0.968 135 F HN -0.120 nan 8.300 nan 0.000 0.478 136 F N 0.842 120.691 119.950 -0.169 0.000 2.206 136 F HA -0.124 2.605 4.527 -2.997 0.000 0.298 136 F C 2.293 177.623 175.800 -0.784 0.000 1.090 136 F CA 1.486 59.091 58.000 -0.659 0.000 1.323 136 F CB -0.904 37.817 39.000 -0.465 0.000 1.028 136 F HN -0.024 nan 8.300 nan 0.000 0.492 137 D N -0.111 120.183 120.400 -0.177 0.000 2.126 137 D HA -0.220 2.641 4.640 -2.964 0.000 0.190 137 D C 2.329 178.456 176.300 -0.288 0.000 1.001 137 D CA 1.273 55.190 54.000 -0.139 0.000 0.841 137 D CB -0.297 40.475 40.800 -0.046 0.000 0.949 137 D HN -0.009 nan 8.370 nan 0.000 0.446 138 R N 0.972 121.209 120.500 -0.440 0.000 2.066 138 R HA 0.035 2.597 4.340 -2.964 0.000 0.232 138 R C 1.989 177.938 176.300 -0.586 0.000 1.131 138 R CA 1.764 57.519 56.100 -0.574 0.000 0.955 138 R CB -0.978 28.662 30.300 -1.100 0.000 0.851 138 R HN 0.095 nan 8.270 nan 0.000 0.432 139 A N -0.316 121.942 122.820 -0.938 0.000 1.892 139 A HA -0.208 2.333 4.320 -2.964 0.000 0.218 139 A C 2.303 179.408 177.584 -0.797 0.000 1.188 139 A CA 1.744 52.842 52.037 -1.565 0.000 0.631 139 A CB -1.045 16.286 19.000 -2.782 0.000 0.822 139 A HN 0.587 nan 8.150 nan 0.000 0.447 140 Y N -0.371 119.603 120.300 -0.545 0.000 2.242 140 Y HA -0.191 2.577 4.550 -2.971 0.000 0.291 140 Y C 2.332 178.140 175.900 -0.154 0.000 1.137 140 Y CA 0.428 58.360 58.100 -0.280 0.000 1.181 140 Y CB -0.111 38.213 38.460 -0.227 0.000 0.989 140 Y HN 0.303 nan 8.280 nan 0.000 0.527 141 D N 0.537 120.899 120.400 -0.064 0.000 2.117 141 D HA -0.151 2.711 4.640 -2.964 0.000 0.198 141 D C 2.043 178.330 176.300 -0.022 0.000 0.982 141 D CA 1.197 55.163 54.000 -0.058 0.000 0.828 141 D CB -0.247 40.484 40.800 -0.114 0.000 0.967 141 D HN 0.355 nan 8.370 nan 0.000 0.464 142 I N 1.265 121.790 120.570 -0.076 0.000 2.142 142 I HA -0.257 2.135 4.170 -2.964 0.000 0.240 142 I C 2.546 178.675 176.117 0.020 0.000 1.078 142 I CA 1.081 62.367 61.300 -0.024 0.000 1.343 142 I CB -0.286 37.704 38.000 -0.015 0.000 1.046 142 I HN -0.086 nan 8.210 nan 0.000 0.405 143 A N 0.670 123.506 122.820 0.027 0.000 1.892 143 A HA -0.253 2.289 4.320 -2.964 0.000 0.218 143 A C 2.131 179.674 177.584 -0.069 0.000 1.188 143 A CA 1.898 53.934 52.037 -0.001 0.000 0.631 143 A CB -1.072 17.911 19.000 -0.030 0.000 0.822 143 A HN 0.369 nan 8.150 nan 0.000 0.447 144 F N -0.316 119.565 119.950 -0.115 0.000 2.293 144 F HA 0.083 2.835 4.527 -2.957 0.000 0.297 144 F C 2.710 178.477 175.800 -0.055 0.000 1.089 144 F CA 0.763 58.703 58.000 -0.099 0.000 1.377 144 F CB -0.320 38.605 39.000 -0.126 0.000 1.051 144 F HN 0.250 nan 8.300 nan 0.000 0.511 145 A N -0.542 122.344 122.820 0.110 0.000 2.019 145 A HA -0.216 2.326 4.320 -2.964 0.000 0.219 145 A C 2.024 179.613 177.584 0.008 0.000 1.164 145 A CA 1.955 54.022 52.037 0.050 0.000 0.644 145 A CB -0.555 18.461 19.000 0.027 0.000 0.805 145 A HN 0.332 nan 8.150 nan 0.000 0.449 146 E N -0.440 119.750 120.200 -0.016 0.000 2.122 146 E HA 0.034 2.606 4.350 -2.964 0.000 0.190 146 E C 1.860 178.403 176.600 -0.096 0.000 0.977 146 E CA 0.958 57.329 56.400 -0.048 0.000 0.820 146 E CB -0.325 29.350 29.700 -0.042 0.000 0.770 146 E HN 0.588 nan 8.360 nan 0.000 0.462 147 M N -0.191 119.340 119.600 -0.114 0.000 2.460 147 M HA 0.022 2.724 4.480 -2.964 0.000 0.263 147 M C 1.663 177.915 176.300 -0.081 0.000 1.071 147 M CA 0.997 56.211 55.300 -0.143 0.000 1.096 147 M CB 0.020 32.529 32.600 -0.151 0.000 1.408 147 M HN 0.159 nan 8.290 nan 0.000 0.463 148 A N 0.745 123.547 122.820 -0.029 0.000 2.263 148 A HA -0.043 2.499 4.320 -2.964 0.000 0.205 148 A C 0.200 177.773 177.584 -0.019 0.000 1.226 148 A CA 0.769 52.812 52.037 0.011 0.000 0.810 148 A CB -0.587 18.432 19.000 0.032 0.000 0.784 148 A HN 0.385 nan 8.150 nan 0.000 0.486 149 K N -0.803 119.549 120.400 -0.081 0.000 2.626 149 K HA 0.640 3.181 4.320 -2.964 0.000 0.223 149 K C -0.476 176.021 176.600 -0.171 0.000 0.992 149 K CA 0.629 56.862 56.287 -0.090 0.000 1.024 149 K CB 1.324 33.776 32.500 -0.080 0.000 1.225 149 K HN 0.371 nan 8.250 nan 0.000 0.498 150 M N 0.000 119.548 119.600 -0.086 0.000 2.572 150 M HA 0.000 2.702 4.480 -2.964 0.000 0.227 150 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 150 M CB 0.000 nan 32.600 nan 0.000 1.302 150 M HN 0.000 nan 8.290 nan 0.000 0.411