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 1jwu_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKXX DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.614 176.600 0.023 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 S N -0.236 115.488 115.700 0.040 0.000 2.601 2 S HA 0.476 4.946 4.470 -0.001 0.000 0.271 2 S C 0.480 175.120 174.600 0.068 0.000 1.305 2 S CA -0.021 58.219 58.200 0.067 0.000 1.022 2 S CB 1.259 64.510 63.200 0.086 0.000 0.940 2 S HN 0.914 nan 8.310 nan 0.000 0.525 3 Q N 1.387 121.240 119.800 0.089 0.000 2.300 3 Q HA 0.197 4.536 4.340 -0.001 0.000 0.280 3 Q C -2.406 173.693 176.000 0.164 0.000 1.033 3 Q CA -1.430 54.425 55.803 0.088 0.000 0.903 3 Q CB -0.049 28.702 28.738 0.022 0.000 1.195 3 Q HN 0.411 nan 8.270 nan 0.000 0.386 4 P HA 0.023 nan 4.420 nan 0.000 0.268 4 P C -1.094 176.314 177.300 0.179 0.000 1.204 4 P CA -0.108 63.064 63.100 0.119 0.000 0.768 4 P CB 0.537 32.281 31.700 0.073 0.000 0.842 5 D N 3.503 123.873 120.400 -0.051 0.000 2.378 5 D HA 0.084 4.723 4.640 -0.001 0.000 0.238 5 D C -1.842 174.158 176.300 -0.500 0.000 1.180 5 D CA -0.677 53.078 54.000 -0.409 0.000 0.895 5 D CB -0.314 40.243 40.800 -0.404 0.000 1.192 5 D HN 0.307 nan 8.370 nan 0.000 0.438 6 P HA 0.220 nan 4.420 nan 0.000 0.284 6 P C -0.692 176.325 177.300 -0.472 0.000 1.258 6 P CA -0.614 62.022 63.100 -0.774 0.000 0.824 6 P CB 0.978 31.827 31.700 -1.418 0.000 1.038 7 M N 2.601 122.051 119.600 -0.251 0.000 2.528 7 M HA 0.292 4.771 4.480 -0.001 0.000 0.318 7 M C -1.529 174.705 176.300 -0.111 0.000 1.195 7 M CA -2.859 52.352 55.300 -0.148 0.000 1.000 7 M CB 0.415 32.966 32.600 -0.082 0.000 1.615 7 M HN 0.122 nan 8.290 nan 0.000 0.469 8 P HA -0.199 nan 4.420 nan 0.000 0.218 8 P C 0.316 177.617 177.300 0.003 0.000 1.154 8 P CA 1.617 64.708 63.100 -0.016 0.000 0.872 8 P CB 0.207 31.909 31.700 0.003 0.000 0.790 9 D N -1.299 119.102 120.400 0.002 0.000 2.178 9 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 9 D C 1.387 177.709 176.300 0.037 0.000 0.980 9 D CA 1.030 55.045 54.000 0.025 0.000 0.842 9 D CB -0.661 40.152 40.800 0.020 0.000 0.948 9 D HN 0.214 nan 8.370 nan 0.000 0.472 10 D N -0.186 120.220 120.400 0.010 0.000 2.269 10 D HA -0.001 4.639 4.640 -0.001 0.000 0.208 10 D C 0.533 176.858 176.300 0.041 0.000 0.963 10 D CA 0.378 54.399 54.000 0.034 0.000 0.864 10 D CB 0.086 40.894 40.800 0.013 0.000 0.936 10 D HN 0.251 nan 8.370 nan 0.000 0.505 11 L N 0.423 121.654 121.223 0.013 0.000 2.357 11 L HA 0.274 4.614 4.340 -0.001 0.000 0.273 11 L C 0.514 177.464 176.870 0.134 0.000 1.080 11 L CA -0.603 54.257 54.840 0.034 0.000 0.803 11 L CB 0.942 43.026 42.059 0.042 0.000 1.174 11 L HN -0.050 nan 8.230 nan 0.000 0.443 12 H N 1.118 120.276 119.070 0.147 0.000 2.707 12 H HA 0.166 4.721 4.556 -0.001 0.000 0.359 12 H C -0.687 174.708 175.328 0.111 0.000 1.113 12 H CA -0.475 55.648 56.048 0.124 0.000 1.422 12 H CB 0.854 30.689 29.762 0.122 0.000 1.443 12 H HN 0.316 nan 8.280 nan 0.000 0.591 13 K N 0.970 121.508 120.400 0.230 0.000 2.307 13 K HA 0.072 4.391 4.320 -0.001 0.000 0.263 13 K C 0.765 177.460 176.600 0.157 0.000 0.973 13 K CA -0.397 55.989 56.287 0.165 0.000 0.846 13 K CB 1.601 34.179 32.500 0.129 0.000 1.100 13 K HN 0.630 nan 8.250 nan 0.000 0.438 14 S N 0.696 116.487 115.700 0.152 0.000 2.440 14 S HA -0.217 4.253 4.470 -0.001 0.000 0.238 14 S C 1.689 176.387 174.600 0.162 0.000 1.010 14 S CA 1.584 59.881 58.200 0.162 0.000 0.972 14 S CB -0.384 62.906 63.200 0.150 0.000 0.774 14 S HN 0.571 nan 8.310 nan 0.000 0.501 15 S N 1.281 117.052 115.700 0.119 0.000 2.481 15 S HA 0.052 4.522 4.470 -0.001 0.000 0.231 15 S C 1.339 175.987 174.600 0.080 0.000 0.996 15 S CA 0.522 58.773 58.200 0.085 0.000 0.942 15 S CB -0.443 62.796 63.200 0.065 0.000 0.768 15 S HN 0.732 nan 8.310 nan 0.000 0.520 16 E N -0.153 120.113 120.200 0.110 0.000 2.474 16 E HA 0.239 4.588 4.350 -0.001 0.000 0.195 16 E C -0.700 175.977 176.600 0.128 0.000 1.039 16 E CA -0.324 56.133 56.400 0.095 0.000 0.881 16 E CB 0.234 29.991 29.700 0.095 0.000 0.970 16 E HN 0.598 nan 8.360 nan 0.000 0.486 17 F N 1.071 121.013 119.950 -0.014 0.000 2.385 17 F HA 0.201 4.727 4.527 -0.001 0.000 0.360 17 F C 0.813 176.591 175.800 -0.036 0.000 1.122 17 F CA -0.277 57.701 58.000 -0.036 0.000 1.090 17 F CB 1.299 40.260 39.000 -0.065 0.000 1.150 17 F HN -0.272 nan 8.300 nan 0.000 0.472 18 T N 3.951 118.119 114.554 -0.642 0.000 3.057 18 T HA 0.177 4.526 4.350 -0.001 0.000 0.254 18 T C 1.331 175.567 174.700 -0.773 0.000 1.094 18 T CA 0.540 62.320 62.100 -0.532 0.000 1.088 18 T CB -0.224 68.469 68.868 -0.293 0.000 0.934 18 T HN 0.707 nan 8.240 nan 0.000 0.497 19 G N 1.454 109.335 108.800 -1.531 0.000 2.527 19 G HA2 0.253 4.212 3.960 -0.001 0.000 0.279 19 G HA3 0.253 4.212 3.960 -0.001 0.000 0.279 19 G C -0.344 174.226 174.900 -0.551 0.000 1.374 19 G CA -0.333 44.164 45.100 -1.005 0.000 1.053 19 G HN 0.253 nan 8.290 nan 0.000 0.539 20 T N 1.120 115.591 114.554 -0.137 0.000 2.762 20 T HA 0.163 4.513 4.350 -0.001 0.000 0.303 20 T C 1.307 176.020 174.700 0.022 0.000 0.977 20 T CA -0.333 61.665 62.100 -0.170 0.000 0.961 20 T CB 1.198 69.877 68.868 -0.315 0.000 0.944 20 T HN 0.380 nan 8.240 nan 0.000 0.481 21 M N 3.463 123.091 119.600 0.046 0.000 2.346 21 M HA 0.016 4.495 4.480 -0.001 0.000 0.263 21 M C 2.172 178.394 176.300 -0.131 0.000 1.064 21 M CA 1.368 56.647 55.300 -0.034 0.000 1.083 21 M CB -0.824 31.792 32.600 0.026 0.000 1.399 21 M HN 0.708 nan 8.290 nan 0.000 0.435 22 G N -0.170 108.539 108.800 -0.151 0.000 2.462 22 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.220 22 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.220 22 G C 1.420 176.349 174.900 0.049 0.000 1.121 22 G CA 0.927 46.012 45.100 -0.026 0.000 0.758 22 G HN 0.510 nan 8.290 nan 0.000 0.559 23 N N -0.196 118.516 118.700 0.021 0.000 2.459 23 N HA -0.029 4.710 4.740 -0.001 0.000 0.181 23 N C 1.954 177.592 175.510 0.214 0.000 1.046 23 N CA 1.002 54.148 53.050 0.161 0.000 0.904 23 N CB -0.017 38.626 38.487 0.260 0.000 0.964 23 N HN 0.397 nan 8.380 nan 0.000 0.444 24 M N 1.055 120.556 119.600 -0.165 0.000 2.299 24 M HA 0.057 4.536 4.480 -0.001 0.000 0.264 24 M C 1.912 178.095 176.300 -0.196 0.000 1.095 24 M CA 1.382 56.423 55.300 -0.430 0.000 1.165 24 M CB -0.164 31.726 32.600 -1.183 0.000 1.349 24 M HN -0.177 nan 8.290 nan 0.000 0.446 25 K N -0.925 119.385 120.400 -0.150 0.000 2.074 25 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 25 K C 2.119 178.852 176.600 0.222 0.000 1.048 25 K CA 2.125 58.505 56.287 0.155 0.000 0.926 25 K CB -0.708 31.924 32.500 0.219 0.000 0.713 25 K HN 0.480 nan 8.250 nan 0.000 0.444 26 Y N 1.578 121.912 120.300 0.056 0.000 2.139 26 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 26 Y C 1.624 177.413 175.900 -0.185 0.000 1.179 26 Y CA 1.855 59.939 58.100 -0.027 0.000 1.161 26 Y CB -0.257 38.180 38.460 -0.038 0.000 0.970 26 Y HN 0.071 nan 8.280 nan 0.000 0.511 27 L N -1.563 119.556 121.223 -0.173 0.000 2.376 27 L HA -0.176 4.163 4.340 -0.001 0.000 0.219 27 L C 1.042 177.757 176.870 -0.259 0.000 1.133 27 L CA 1.100 55.759 54.840 -0.301 0.000 0.816 27 L CB -0.393 41.603 42.059 -0.104 0.000 0.933 27 L HN 0.273 nan 8.230 nan 0.000 0.449 28 Y N -2.650 117.767 120.300 0.194 0.000 2.471 28 Y HA 0.174 4.723 4.550 -0.001 0.000 0.249 28 Y C 0.520 176.588 175.900 0.279 0.000 1.116 28 Y CA -0.948 57.334 58.100 0.304 0.000 1.240 28 Y CB 0.471 39.159 38.460 0.380 0.000 1.251 28 Y HN -0.078 nan 8.280 nan 0.000 0.527 29 D N 1.701 122.297 120.400 0.325 0.000 2.393 29 D HA 0.066 4.706 4.640 -0.001 0.000 0.232 29 D C -0.254 176.191 176.300 0.243 0.000 1.192 29 D CA 0.169 54.330 54.000 0.268 0.000 0.882 29 D CB -0.046 40.888 40.800 0.223 0.000 1.038 29 D HN 0.175 nan 8.370 nan 0.000 0.499 30 D N 2.817 123.388 120.400 0.285 0.000 2.704 30 D HA -0.310 4.330 4.640 -0.001 0.000 0.232 30 D C -1.282 175.148 176.300 0.216 0.000 1.183 30 D CA 1.044 55.213 54.000 0.282 0.000 0.647 30 D CB -1.319 39.600 40.800 0.197 0.000 1.013 30 D HN 0.589 nan 8.370 nan 0.000 0.415 31 H N 0.853 120.003 119.070 0.133 0.000 2.924 31 H HA 0.561 5.117 4.556 -0.001 0.000 0.333 31 H C -1.113 174.235 175.328 0.033 0.000 0.979 31 H CA -0.531 55.478 56.048 -0.064 0.000 1.326 31 H CB 0.492 30.130 29.762 -0.207 0.000 1.600 31 H HN 0.184 nan 8.280 nan 0.000 0.520 32 Y N 1.426 121.451 120.300 -0.458 0.000 2.717 32 Y HA 0.447 4.997 4.550 -0.001 0.000 0.345 32 Y C -2.422 173.210 175.900 -0.447 0.000 1.187 32 Y CA -1.315 56.492 58.100 -0.489 0.000 1.128 32 Y CB -0.018 38.159 38.460 -0.472 0.000 1.360 32 Y HN 0.334 nan 8.280 nan 0.000 0.467 33 V N 2.476 122.205 119.914 -0.308 0.000 2.427 33 V HA 0.740 4.860 4.120 -0.001 0.000 0.286 33 V C -0.524 175.454 176.094 -0.192 0.000 1.034 33 V CA -0.164 62.002 62.300 -0.222 0.000 0.893 33 V CB 1.518 33.194 31.823 -0.245 0.000 0.982 33 V HN 0.812 nan 8.190 nan 0.000 0.452 34 S N 3.572 119.237 115.700 -0.058 0.000 2.619 34 S HA 0.858 5.328 4.470 -0.001 0.000 0.280 34 S C -0.773 173.858 174.600 0.050 0.000 1.150 34 S CA 0.066 58.275 58.200 0.014 0.000 0.978 34 S CB 1.361 64.667 63.200 0.177 0.000 1.041 34 S HN 1.205 nan 8.310 nan 0.000 0.485 35 A N 3.239 126.080 122.820 0.036 0.000 2.539 35 A HA 0.881 5.201 4.320 -0.001 0.000 0.296 35 A C -0.700 176.918 177.584 0.057 0.000 1.073 35 A CA -0.678 51.375 52.037 0.026 0.000 0.700 35 A CB 1.948 20.926 19.000 -0.036 0.000 1.296 35 A HN 0.639 nan 8.150 nan 0.000 0.405 36 T N 1.340 115.932 114.554 0.063 0.000 2.881 36 T HA 0.549 4.898 4.350 -0.001 0.000 0.290 36 T C -0.579 174.113 174.700 -0.012 0.000 1.000 36 T CA -0.511 61.648 62.100 0.099 0.000 0.978 36 T CB 1.056 69.998 68.868 0.123 0.000 0.997 36 T HN 0.722 nan 8.240 nan 0.000 0.443 37 K N 1.252 121.588 120.400 -0.106 0.000 3.939 37 K HA -0.093 4.226 4.320 -0.001 0.000 0.281 37 K C -0.395 176.147 176.600 -0.098 0.000 0.981 37 K CA 0.170 56.274 56.287 -0.305 0.000 0.833 37 K CB -1.414 30.828 32.500 -0.430 0.000 1.501 37 K HN 0.572 nan 8.250 nan 0.000 0.445 38 V N -2.306 117.603 119.914 -0.008 0.000 3.130 38 V HA 0.772 4.891 4.120 -0.001 0.000 0.310 38 V C -0.581 175.626 176.094 0.190 0.000 1.158 38 V CA -1.010 61.340 62.300 0.084 0.000 1.029 38 V CB 2.380 34.271 31.823 0.113 0.000 1.057 38 V HN 0.312 nan 8.190 nan 0.000 0.436 39 K N 1.351 121.885 120.400 0.224 0.000 2.464 39 K HA 0.621 4.940 4.320 -0.001 0.000 0.253 39 K C -0.071 176.528 176.600 -0.001 0.000 0.933 39 K CA -0.106 56.295 56.287 0.190 0.000 0.801 39 K CB 2.322 34.865 32.500 0.070 0.000 1.271 39 K HN 1.270 nan 8.250 nan 0.000 0.430 40 S N 1.287 116.775 115.700 -0.353 0.000 2.558 40 S HA 0.040 4.509 4.470 -0.001 0.000 0.288 40 S C 0.879 175.267 174.600 -0.353 0.000 1.318 40 S CA -0.145 57.550 58.200 -0.841 0.000 1.056 40 S CB 0.852 63.599 63.200 -0.755 0.000 0.853 40 S HN 0.561 nan 8.310 nan 0.000 0.505 41 V N -1.915 117.813 119.914 -0.309 0.000 3.477 41 V HA 0.477 4.596 4.120 -0.001 0.000 0.297 41 V C 0.030 176.043 176.094 -0.136 0.000 1.433 41 V CA 0.329 62.537 62.300 -0.154 0.000 1.052 41 V CB -0.658 31.113 31.823 -0.087 0.000 0.895 41 V HN 0.903 nan 8.190 nan 0.000 0.438 42 D N -0.816 119.471 120.400 -0.189 0.000 2.769 42 D HA 0.552 5.191 4.640 -0.001 0.000 0.309 42 D C -1.444 174.750 176.300 -0.177 0.000 1.315 42 D CA 0.537 54.453 54.000 -0.140 0.000 0.780 42 D CB 1.721 42.471 40.800 -0.083 0.000 1.312 42 D HN 0.275 nan 8.370 nan 0.000 0.437 43 S N 0.028 115.648 115.700 -0.134 0.000 2.535 43 S HA 0.445 4.914 4.470 -0.001 0.000 0.272 43 S C -0.907 173.628 174.600 -0.108 0.000 1.149 43 S CA -0.602 57.511 58.200 -0.144 0.000 0.888 43 S CB 0.723 63.841 63.200 -0.137 0.000 1.110 43 S HN 0.420 nan 8.310 nan 0.000 0.463 44 F N 3.472 123.238 119.950 -0.307 0.000 2.289 44 F HA 0.563 5.089 4.527 -0.001 0.000 0.280 44 F C 0.036 175.521 175.800 -0.524 0.000 1.045 44 F CA 0.066 57.832 58.000 -0.389 0.000 1.236 44 F CB 0.221 38.986 39.000 -0.391 0.000 1.116 44 F HN 0.604 nan 8.300 nan 0.000 0.550 45 F N 0.638 120.331 119.950 -0.430 0.000 2.497 45 F HA 0.300 4.827 4.527 -0.000 0.000 0.331 45 F C 1.328 176.689 175.800 -0.732 0.000 1.060 45 F CA -1.013 56.494 58.000 -0.821 0.000 0.989 45 F CB 1.326 39.451 39.000 -1.459 0.000 1.245 45 F HN -0.316 nan 8.300 nan 0.000 0.486 46 K N 0.850 121.030 120.400 -0.367 0.000 2.218 46 K HA -0.206 4.113 4.320 -0.001 0.000 0.205 46 K C 1.132 177.718 176.600 -0.024 0.000 1.046 46 K CA 2.069 58.279 56.287 -0.128 0.000 0.933 46 K CB -0.135 32.388 32.500 0.038 0.000 0.728 46 K HN 0.739 nan 8.250 nan 0.000 0.454 47 W N 1.627 123.006 121.300 0.133 0.000 3.388 47 W HA 0.172 4.832 4.660 0.000 0.000 0.324 47 W C -0.468 176.126 176.519 0.125 0.000 1.250 47 W CA -0.617 56.796 57.345 0.113 0.000 1.809 47 W CB -0.405 29.114 29.460 0.099 0.000 1.083 47 W HN -0.080 nan 8.180 nan 0.000 0.685 48 D N 0.200 120.561 120.400 -0.066 0.000 2.523 48 D HA 0.661 5.301 4.640 -0.001 0.000 0.236 48 D C -1.089 175.179 176.300 -0.053 0.000 1.094 48 D CA -0.742 53.255 54.000 -0.005 0.000 0.942 48 D CB 1.601 42.368 40.800 -0.053 0.000 1.447 48 D HN 0.034 nan 8.370 nan 0.000 0.479 49 L N 0.050 121.242 121.223 -0.051 0.000 2.422 49 L HA 0.553 4.892 4.340 -0.001 0.000 0.264 49 L C -0.791 175.952 176.870 -0.210 0.000 0.984 49 L CA -1.067 53.691 54.840 -0.136 0.000 0.819 49 L CB 2.049 44.073 42.059 -0.058 0.000 1.330 49 L HN 0.424 nan 8.230 nan 0.000 0.410 50 I N 1.563 121.915 120.570 -0.363 0.000 2.441 50 I HA 0.454 4.624 4.170 -0.001 0.000 0.295 50 I C -1.169 174.713 176.117 -0.391 0.000 0.994 50 I CA -0.509 60.586 61.300 -0.342 0.000 1.144 50 I CB 1.739 39.523 38.000 -0.361 0.000 1.314 50 I HN 0.373 nan 8.210 nan 0.000 0.445 51 Y N 3.329 123.559 120.300 -0.117 0.000 2.570 51 Y HA 0.386 4.935 4.550 -0.001 0.000 0.345 51 Y C 0.054 175.950 175.900 -0.007 0.000 1.014 51 Y CA -1.096 56.974 58.100 -0.050 0.000 1.063 51 Y CB 1.374 39.807 38.460 -0.045 0.000 1.272 51 Y HN 0.388 nan 8.280 nan 0.000 0.477 52 N N 3.007 121.813 118.700 0.177 0.000 2.558 52 N HA 0.395 5.135 4.740 -0.001 0.000 0.233 52 N C -1.301 174.288 175.510 0.131 0.000 1.038 52 N CA 0.142 53.267 53.050 0.126 0.000 0.934 52 N CB 0.285 38.819 38.487 0.078 0.000 1.175 52 N HN 0.521 nan 8.380 nan 0.000 0.512 53 I N 0.781 121.440 120.570 0.149 0.000 2.499 53 I HA 0.221 4.391 4.170 -0.001 0.000 0.288 53 I C -0.039 176.156 176.117 0.130 0.000 1.048 53 I CA -0.554 60.823 61.300 0.130 0.000 1.062 53 I CB 1.926 40.010 38.000 0.140 0.000 1.238 53 I HN 0.075 nan 8.210 nan 0.000 0.426 54 S N 2.884 118.584 115.700 -0.000 0.000 2.617 54 S HA 0.187 4.656 4.470 -0.001 0.000 0.283 54 S C -0.309 174.066 174.600 -0.375 0.000 1.189 54 S CA -0.489 57.609 58.200 -0.171 0.000 1.036 54 S CB 1.403 64.533 63.200 -0.116 0.000 1.014 54 S HN 0.577 nan 8.310 nan 0.000 0.522 55 D N 2.200 122.140 120.400 -0.766 0.000 2.441 55 D HA 0.073 4.712 4.640 -0.001 0.000 0.243 55 D C 1.110 177.221 176.300 -0.314 0.000 1.257 55 D CA -0.145 53.400 54.000 -0.758 0.000 1.027 55 D CB 0.191 40.452 40.800 -0.899 0.000 1.084 55 D HN 0.299 nan 8.370 nan 0.000 0.514 56 K N 3.236 123.519 120.400 -0.196 0.000 2.089 56 K HA -0.222 4.098 4.320 -0.001 0.000 0.210 56 K C 1.470 178.014 176.600 -0.094 0.000 1.048 56 K CA 1.171 57.393 56.287 -0.108 0.000 0.926 56 K CB -0.274 32.190 32.500 -0.060 0.000 0.714 56 K HN 0.398 nan 8.250 nan 0.000 0.448 57 K N 0.603 120.942 120.400 -0.102 0.000 1.981 57 K HA -0.055 4.264 4.320 -0.001 0.000 0.227 57 K C 1.704 178.269 176.600 -0.058 0.000 1.030 57 K CA 1.031 57.278 56.287 -0.068 0.000 1.042 57 K CB -0.139 32.322 32.500 -0.065 0.000 0.749 57 K HN -0.008 nan 8.250 nan 0.000 0.445 58 L N 1.144 122.333 121.223 -0.056 0.000 2.741 58 L HA 0.128 4.467 4.340 -0.001 0.000 0.237 58 L C -0.280 176.550 176.870 -0.066 0.000 1.178 58 L CA 0.479 55.294 54.840 -0.041 0.000 0.973 58 L CB -0.524 41.531 42.059 -0.006 0.000 1.255 58 L HN 0.403 nan 8.230 nan 0.000 0.498 59 K N 0.563 120.890 120.400 -0.122 0.000 3.096 59 K HA -0.239 4.080 4.320 -0.001 0.000 0.266 59 K C 0.425 176.958 176.600 -0.113 0.000 1.043 59 K CA 0.442 56.645 56.287 -0.141 0.000 0.758 59 K CB -2.117 30.333 32.500 -0.084 0.000 1.260 59 K HN 0.534 nan 8.250 nan 0.000 0.481 60 N N -0.294 118.336 118.700 -0.116 0.000 2.270 60 N HA 0.026 4.766 4.740 -0.001 0.000 0.198 60 N C -0.324 175.315 175.510 0.214 0.000 1.117 60 N CA 0.061 53.140 53.050 0.048 0.000 0.845 60 N CB 0.248 38.819 38.487 0.139 0.000 0.980 60 N HN 0.478 nan 8.380 nan 0.000 0.486 61 Y N -2.277 118.065 120.300 0.069 0.000 2.721 61 Y HA 0.189 4.739 4.550 -0.001 0.000 0.357 61 Y C -1.672 174.253 175.900 0.041 0.000 1.183 61 Y CA -1.455 56.688 58.100 0.072 0.000 1.231 61 Y CB 0.301 38.830 38.460 0.115 0.000 1.390 61 Y HN -0.153 nan 8.280 nan 0.000 0.488 62 D N -0.640 119.881 120.400 0.202 0.000 2.516 62 D HA 0.210 4.850 4.640 -0.001 0.000 0.241 62 D C -0.667 175.759 176.300 0.210 0.000 1.246 62 D CA -0.130 53.947 54.000 0.128 0.000 0.808 62 D CB 0.613 41.436 40.800 0.040 0.000 1.147 62 D HN 0.328 nan 8.370 nan 0.000 0.527 63 K N 0.871 121.443 120.400 0.286 0.000 2.426 63 K HA 0.581 4.901 4.320 -0.001 0.000 0.254 63 K C -1.199 175.556 176.600 0.258 0.000 0.936 63 K CA -0.767 55.681 56.287 0.268 0.000 0.801 63 K CB 3.185 35.883 32.500 0.329 0.000 1.139 63 K HN -0.107 nan 8.250 nan 0.000 0.424 64 V N 2.837 122.818 119.914 0.111 0.000 2.487 64 V HA 0.372 4.491 4.120 -0.001 0.000 0.298 64 V C -0.213 175.750 176.094 -0.218 0.000 1.028 64 V CA -0.934 61.324 62.300 -0.071 0.000 0.860 64 V CB 2.034 33.798 31.823 -0.098 0.000 0.991 64 V HN 0.573 nan 8.190 nan 0.000 0.427 65 K N 2.497 122.639 120.400 -0.430 0.000 2.235 65 K HA 0.613 4.932 4.320 -0.001 0.000 0.266 65 K C -0.728 175.679 176.600 -0.322 0.000 0.980 65 K CA -0.215 55.726 56.287 -0.577 0.000 0.849 65 K CB 1.707 33.537 32.500 -1.116 0.000 1.098 65 K HN 0.746 nan 8.250 nan 0.000 0.445 66 T N 2.943 117.393 114.554 -0.173 0.000 2.807 66 T HA 0.286 4.635 4.350 -0.001 0.000 0.279 66 T C -1.052 173.623 174.700 -0.043 0.000 0.993 66 T CA -0.584 61.444 62.100 -0.119 0.000 0.970 66 T CB 0.976 69.820 68.868 -0.040 0.000 0.950 66 T HN 0.645 nan 8.240 nan 0.000 0.441 67 E N 3.542 123.707 120.200 -0.058 0.000 2.204 67 E HA 0.563 4.912 4.350 -0.001 0.000 0.276 67 E C -0.525 176.280 176.600 0.342 0.000 0.974 67 E CA -0.634 55.887 56.400 0.201 0.000 0.815 67 E CB 1.618 31.474 29.700 0.260 0.000 1.119 67 E HN 0.527 nan 8.360 nan 0.000 0.393 68 L N 2.329 123.789 121.223 0.395 0.000 2.304 68 L HA 0.284 4.623 4.340 -0.001 0.000 0.268 68 L C 0.934 177.951 176.870 0.246 0.000 1.010 68 L CA -0.740 54.280 54.840 0.299 0.000 0.813 68 L CB 0.627 42.844 42.059 0.264 0.000 1.315 68 L HN 0.496 nan 8.230 nan 0.000 0.445 69 L N 1.112 122.415 121.223 0.133 0.000 2.141 69 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 69 L C 0.381 177.250 176.870 -0.002 0.000 1.094 69 L CA 1.675 56.529 54.840 0.022 0.000 0.763 69 L CB -0.491 41.566 42.059 -0.003 0.000 0.908 69 L HN 0.961 nan 8.230 nan 0.000 0.437 70 N N -3.923 114.834 118.700 0.095 0.000 3.039 70 N HA 0.109 4.848 4.740 -0.001 0.000 0.257 70 N C 0.308 175.944 175.510 0.209 0.000 1.497 70 N CA -0.341 52.774 53.050 0.109 0.000 0.861 70 N CB 0.179 38.694 38.487 0.046 0.000 1.479 70 N HN -0.036 nan 8.380 nan 0.000 0.547 71 E N -0.671 119.644 120.200 0.192 0.000 2.072 71 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 71 E C 0.158 176.826 176.600 0.112 0.000 0.985 71 E CA 1.366 57.873 56.400 0.178 0.000 0.801 71 E CB -0.118 29.669 29.700 0.146 0.000 0.750 71 E HN 0.539 nan 8.360 nan 0.000 0.452 72 D N 0.786 121.231 120.400 0.075 0.000 2.133 72 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 72 D C 2.028 178.352 176.300 0.039 0.000 0.997 72 D CA 0.701 54.724 54.000 0.038 0.000 0.840 72 D CB -0.279 40.531 40.800 0.017 0.000 0.947 72 D HN 0.174 nan 8.370 nan 0.000 0.452 73 L N 1.043 122.313 121.223 0.079 0.000 2.042 73 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 73 L C 2.268 179.248 176.870 0.183 0.000 1.076 73 L CA 1.634 56.548 54.840 0.122 0.000 0.749 73 L CB -0.874 41.285 42.059 0.167 0.000 0.893 73 L HN -0.027 nan 8.230 nan 0.000 0.432 74 A N -1.321 121.606 122.820 0.177 0.000 1.897 74 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 74 A C 2.338 179.990 177.584 0.112 0.000 1.181 74 A CA 1.517 53.659 52.037 0.176 0.000 0.620 74 A CB -0.386 18.701 19.000 0.146 0.000 0.821 74 A HN 0.418 nan 8.150 nan 0.000 0.443 75 K N -0.155 120.281 120.400 0.060 0.000 2.057 75 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 75 K C 2.205 178.793 176.600 -0.020 0.000 1.049 75 K CA 1.567 57.864 56.287 0.017 0.000 0.931 75 K CB -0.150 32.353 32.500 0.005 0.000 0.714 75 K HN 0.491 nan 8.250 nan 0.000 0.440 76 K N 0.330 120.682 120.400 -0.080 0.000 2.044 76 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 76 K C 1.596 178.037 176.600 -0.265 0.000 1.049 76 K CA 1.794 57.934 56.287 -0.246 0.000 0.927 76 K CB -0.084 32.136 32.500 -0.467 0.000 0.713 76 K HN 0.234 nan 8.250 nan 0.000 0.443 77 Y N 0.187 120.518 120.300 0.052 0.000 2.500 77 Y HA 0.080 4.629 4.550 -0.001 0.000 0.270 77 Y C 2.136 178.074 175.900 0.063 0.000 1.134 77 Y CA 0.139 58.282 58.100 0.072 0.000 1.293 77 Y CB 0.194 38.718 38.460 0.107 0.000 1.063 77 Y HN 0.058 nan 8.280 nan 0.000 0.534 78 K N 0.784 121.273 120.400 0.149 0.000 2.077 78 K HA -0.246 4.073 4.320 -0.001 0.000 0.213 78 K C 0.437 177.057 176.600 0.032 0.000 1.051 78 K CA 2.344 58.664 56.287 0.054 0.000 0.929 78 K CB -0.105 32.402 32.500 0.011 0.000 0.715 78 K HN 0.265 nan 8.250 nan 0.000 0.451 79 D N 0.210 120.635 120.400 0.042 0.000 2.395 79 D HA 0.056 4.696 4.640 -0.001 0.000 0.213 79 D C -0.263 176.074 176.300 0.061 0.000 1.110 79 D CA 0.160 54.179 54.000 0.032 0.000 0.835 79 D CB 0.418 41.224 40.800 0.011 0.000 0.965 79 D HN 0.313 nan 8.370 nan 0.000 0.505 80 E N 0.740 121.007 120.200 0.111 0.000 2.319 80 E HA 0.269 4.618 4.350 -0.001 0.000 0.268 80 E C -0.176 176.518 176.600 0.157 0.000 1.050 80 E CA -0.561 55.920 56.400 0.135 0.000 0.878 80 E CB 2.613 32.423 29.700 0.183 0.000 1.066 80 E HN -0.185 nan 8.360 nan 0.000 0.406 81 V N 3.372 123.363 119.914 0.128 0.000 2.488 81 V HA 0.147 4.267 4.120 -0.001 0.000 0.277 81 V C 0.526 176.717 176.094 0.163 0.000 1.046 81 V CA -0.044 62.321 62.300 0.108 0.000 0.986 81 V CB 0.517 32.372 31.823 0.052 0.000 0.989 81 V HN 0.472 nan 8.190 nan 0.000 0.475 82 V N 1.815 121.819 119.914 0.151 0.000 3.105 82 V HA 0.794 4.913 4.120 -0.001 0.000 0.311 82 V C -1.245 174.913 176.094 0.107 0.000 1.287 82 V CA -0.925 61.464 62.300 0.148 0.000 1.066 82 V CB 2.661 34.538 31.823 0.090 0.000 1.105 82 V HN 0.633 nan 8.190 nan 0.000 0.462 83 D N -0.159 120.284 120.400 0.071 0.000 2.433 83 D HA 0.776 5.416 4.640 -0.001 0.000 0.236 83 D C -1.233 175.025 176.300 -0.070 0.000 1.026 83 D CA -0.137 53.903 54.000 0.067 0.000 0.884 83 D CB 2.394 43.299 40.800 0.174 0.000 1.384 83 D HN 0.594 nan 8.370 nan 0.000 0.477 84 V N 1.597 121.469 119.914 -0.070 0.000 2.709 84 V HA 0.455 4.574 4.120 -0.001 0.000 0.308 84 V C -1.390 174.713 176.094 0.015 0.000 1.062 84 V CA -0.782 61.443 62.300 -0.125 0.000 0.901 84 V CB 2.122 33.764 31.823 -0.303 0.000 1.003 84 V HN 0.548 nan 8.190 nan 0.000 0.425 85 Y N 2.127 122.365 120.300 -0.103 0.000 2.399 85 Y HA 0.752 5.301 4.550 -0.001 0.000 0.327 85 Y C 0.022 175.868 175.900 -0.089 0.000 1.111 85 Y CA 0.183 58.247 58.100 -0.060 0.000 1.047 85 Y CB 2.215 40.634 38.460 -0.069 0.000 1.259 85 Y HN 0.939 nan 8.280 nan 0.000 0.434 86 G N 1.642 110.356 108.800 -0.144 0.000 2.451 86 G HA2 0.365 4.325 3.960 -0.001 0.000 0.292 86 G HA3 0.365 4.325 3.960 -0.001 0.000 0.292 86 G C -1.875 172.954 174.900 -0.117 0.000 1.427 86 G CA -0.832 44.222 45.100 -0.078 0.000 0.792 86 G HN 0.552 nan 8.290 nan 0.000 0.498 87 S N -0.617 115.058 115.700 -0.043 0.000 2.422 87 S HA 0.490 4.959 4.470 -0.001 0.000 0.298 87 S C 0.565 175.195 174.600 0.050 0.000 1.118 87 S CA -0.530 57.664 58.200 -0.011 0.000 1.083 87 S CB -0.440 62.765 63.200 0.008 0.000 0.971 87 S HN 0.836 nan 8.310 nan 0.000 0.478 88 N N 3.085 121.734 118.700 -0.086 0.000 2.458 88 N HA 0.657 5.396 4.740 -0.001 0.000 0.271 88 N C -0.801 174.814 175.510 0.175 0.000 1.210 88 N CA -0.781 52.212 53.050 -0.095 0.000 0.978 88 N CB 0.542 38.748 38.487 -0.469 0.000 1.206 88 N HN 0.623 nan 8.380 nan 0.000 0.536 89 Y N -4.120 116.078 120.300 -0.170 0.000 2.615 89 Y HA 0.477 5.027 4.550 -0.000 0.000 0.341 89 Y C -0.991 174.720 175.900 -0.316 0.000 1.089 89 Y CA -1.182 56.892 58.100 -0.043 0.000 1.049 89 Y CB 0.906 39.395 38.460 0.048 0.000 1.296 89 Y HN 0.581 nan 8.280 nan 0.000 0.470 90 Y N -0.008 120.339 120.300 0.078 0.000 2.585 90 Y HA 0.330 4.879 4.550 -0.001 0.000 0.272 90 Y C 0.379 176.250 175.900 -0.049 0.000 1.119 90 Y CA -0.290 57.761 58.100 -0.081 0.000 1.255 90 Y CB 0.647 39.102 38.460 -0.009 0.000 1.284 90 Y HN 0.367 nan 8.280 nan 0.000 0.499 91 V N 2.986 123.044 119.914 0.239 0.000 2.493 91 V HA -0.068 4.052 4.120 -0.001 0.000 0.292 91 V C 0.254 176.408 176.094 0.099 0.000 1.016 91 V CA 0.615 62.992 62.300 0.129 0.000 1.097 91 V CB -0.618 31.271 31.823 0.111 0.000 0.947 91 V HN 0.661 nan 8.190 nan 0.000 0.479 92 N N 1.351 119.980 118.700 -0.118 0.000 2.776 92 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 92 N C 0.094 175.209 175.510 -0.658 0.000 1.111 92 N CA 0.564 53.376 53.050 -0.397 0.000 0.711 92 N CB -0.891 37.609 38.487 0.022 0.000 1.065 92 N HN 0.746 nan 8.380 nan 0.000 0.556 93 c N 1.831 120.012 118.600 -0.698 0.000 2.281 93 c HA 0.565 5.135 4.570 -0.001 0.000 0.336 93 c C -0.543 173.143 174.090 -0.673 0.000 1.217 93 c CA -0.341 55.633 56.329 -0.591 0.000 1.730 93 c CB -1.121 41.041 42.510 -0.580 0.000 2.338 93 c HN 0.262 nan 8.230 nan 0.000 0.521 94 Y N 5.814 126.081 120.300 -0.055 0.000 2.477 94 Y HA 0.815 5.365 4.550 -0.001 0.000 0.347 94 Y C -0.128 175.582 175.900 -0.317 0.000 0.981 94 Y CA -1.158 56.823 58.100 -0.198 0.000 1.033 94 Y CB 1.323 39.706 38.460 -0.128 0.000 1.245 94 Y HN 0.774 nan 8.280 nan 0.000 0.455 95 F N -1.767 117.880 119.950 -0.505 0.000 2.780 95 F HA 0.368 4.894 4.527 -0.001 0.000 0.320 95 F C -0.129 175.399 175.800 -0.453 0.000 1.118 95 F CA -0.833 56.547 58.000 -1.035 0.000 0.964 95 F CB 0.558 39.077 39.000 -0.802 0.000 1.249 95 F HN 0.332 nan 8.300 nan 0.000 0.455 96 S N 1.345 117.017 115.700 -0.047 0.000 2.341 96 S HA 0.194 4.664 4.470 -0.001 0.000 0.216 96 S C 0.574 175.268 174.600 0.156 0.000 1.034 96 S CA 1.283 59.552 58.200 0.114 0.000 0.964 96 S CB -0.449 62.917 63.200 0.277 0.000 0.882 96 S HN 2.044 nan 8.310 nan 0.000 0.469 97 S N 0.574 116.450 115.700 0.293 0.000 2.994 97 S HA -0.043 4.427 4.470 -0.001 0.000 0.848 97 S C -0.675 173.986 174.600 0.103 0.000 0.929 97 S CA 0.920 59.251 58.200 0.217 0.000 1.388 97 S CB -1.404 61.970 63.200 0.289 0.000 1.001 97 S HN 0.886 nan 8.310 nan 0.000 0.347 107 G N -0.569 108.269 108.800 0.063 0.000 2.667 107 G HA2 0.554 4.513 3.960 -0.001 0.000 0.250 107 G HA3 0.554 4.513 3.960 -0.001 0.000 0.250 107 G C 0.044 175.038 174.900 0.156 0.000 1.212 107 G CA 0.067 45.231 45.100 0.108 0.000 0.874 107 G HN 0.965 nan 8.290 nan 0.000 0.561 108 K N -1.348 119.119 120.400 0.111 0.000 2.426 108 K HA 0.743 5.062 4.320 -0.001 0.000 0.251 108 K C -1.214 175.386 176.600 -0.000 0.000 0.941 108 K CA -0.857 55.459 56.287 0.048 0.000 0.808 108 K CB 2.374 34.667 32.500 -0.344 0.000 1.265 108 K HN 0.469 nan 8.250 nan 0.000 0.432 109 T N 0.524 114.998 114.554 -0.133 0.000 2.883 109 T HA 0.538 4.888 4.350 -0.001 0.000 0.301 109 T C -1.296 173.117 174.700 -0.478 0.000 1.158 109 T CA -0.443 61.318 62.100 -0.565 0.000 1.007 109 T CB 1.094 69.323 68.868 -1.065 0.000 1.186 109 T HN 0.776 nan 8.240 nan 0.000 0.499 110 c N 3.769 121.903 118.600 -0.776 0.000 2.719 110 c HA 0.984 5.553 4.570 -0.001 0.000 0.327 110 c C -0.075 173.669 174.090 -0.577 0.000 1.238 110 c CA -0.680 55.203 56.329 -0.745 0.000 1.727 110 c CB 0.898 42.763 42.510 -1.074 0.000 2.256 110 c HN 1.094 nan 8.230 nan 0.000 0.489 111 M N 0.263 119.675 119.600 -0.313 0.000 3.644 111 M HA 0.638 5.117 4.480 -0.001 0.000 0.311 111 M C -2.308 173.810 176.300 -0.304 0.000 1.411 111 M CA -0.699 54.547 55.300 -0.090 0.000 0.878 111 M CB 1.478 34.025 32.600 -0.089 0.000 1.848 111 M HN 0.564 nan 8.290 nan 0.000 0.502 112 Y N -0.279 120.101 120.300 0.133 0.000 2.553 112 Y HA 0.705 5.255 4.550 -0.000 0.000 0.347 112 Y C 0.942 176.884 175.900 0.071 0.000 1.019 112 Y CA 0.270 58.442 58.100 0.120 0.000 1.032 112 Y CB 1.898 40.437 38.460 0.132 0.000 1.284 112 Y HN 1.148 nan 8.280 nan 0.000 0.466 113 G N 1.262 110.191 108.800 0.215 0.000 2.632 113 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.322 113 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.322 113 G C 1.117 176.013 174.900 -0.007 0.000 1.326 113 G CA 0.926 46.081 45.100 0.092 0.000 0.986 113 G HN 2.107 nan 8.290 nan 0.000 0.541 114 G N -1.801 106.970 108.800 -0.049 0.000 2.162 114 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.260 114 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.260 114 G C 0.372 175.186 174.900 -0.144 0.000 0.976 114 G CA 0.904 45.956 45.100 -0.080 0.000 0.655 114 G HN 1.420 nan 8.290 nan 0.000 0.533 115 I N 1.718 122.146 120.570 -0.237 0.000 2.392 115 I HA 0.594 4.764 4.170 -0.001 0.000 0.295 115 I C 0.476 176.328 176.117 -0.441 0.000 0.985 115 I CA -0.075 60.981 61.300 -0.407 0.000 1.221 115 I CB 1.911 39.511 38.000 -0.667 0.000 1.366 115 I HN 0.247 nan 8.210 nan 0.000 0.467 116 T N 1.930 116.314 114.554 -0.282 0.000 2.952 116 T HA 0.322 4.672 4.350 -0.001 0.000 0.305 116 T C -0.642 174.066 174.700 0.014 0.000 1.064 116 T CA -1.097 60.934 62.100 -0.115 0.000 1.008 116 T CB 1.774 70.597 68.868 -0.076 0.000 1.078 116 T HN 0.547 nan 8.240 nan 0.000 0.459 117 K N 1.369 121.859 120.400 0.150 0.000 2.489 117 K HA -0.029 4.290 4.320 -0.001 0.000 0.278 117 K C 0.858 177.541 176.600 0.138 0.000 1.000 117 K CA -0.227 56.174 56.287 0.190 0.000 1.012 117 K CB 0.301 32.911 32.500 0.183 0.000 0.903 117 K HN 0.847 nan 8.250 nan 0.000 0.485 118 H N 2.632 121.759 119.070 0.096 0.000 2.448 118 H HA -0.003 4.552 4.556 -0.001 0.000 0.292 118 H C -0.371 175.036 175.328 0.132 0.000 1.035 118 H CA 0.589 56.718 56.048 0.135 0.000 1.349 118 H CB 0.478 30.316 29.762 0.127 0.000 1.425 118 H HN 0.644 nan 8.280 nan 0.000 0.539 119 E N 0.318 120.642 120.200 0.207 0.000 2.415 119 E HA 0.159 4.509 4.350 -0.001 0.000 0.260 119 E C 0.773 177.386 176.600 0.021 0.000 1.016 119 E CA 0.871 57.349 56.400 0.130 0.000 0.924 119 E CB -0.214 29.553 29.700 0.113 0.000 0.961 119 E HN 0.583 nan 8.360 nan 0.000 0.459 120 G N 4.427 113.221 108.800 -0.012 0.000 2.258 120 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.274 120 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.274 120 G C 0.742 175.562 174.900 -0.133 0.000 1.021 120 G CA 0.779 45.844 45.100 -0.057 0.000 0.798 120 G HN 0.613 nan 8.290 nan 0.000 0.507 121 N N -0.702 117.884 118.700 -0.191 0.000 2.187 121 N HA 0.138 4.877 4.740 -0.001 0.000 0.212 121 N C 0.642 175.786 175.510 -0.611 0.000 1.152 121 N CA -0.094 52.754 53.050 -0.337 0.000 0.872 121 N CB 0.286 38.600 38.487 -0.287 0.000 1.025 121 N HN 0.605 nan 8.380 nan 0.000 0.514 122 H N -1.119 117.678 119.070 -0.455 0.000 2.693 122 H HA 0.289 4.845 4.556 -0.001 0.000 0.348 122 H C -0.778 174.197 175.328 -0.588 0.000 1.222 122 H CA -0.501 55.250 56.048 -0.495 0.000 1.270 122 H CB 0.925 30.511 29.762 -0.292 0.000 1.798 122 H HN -0.101 nan 8.280 nan 0.000 0.592 123 F N 0.766 120.774 119.950 0.097 0.000 2.427 123 F HA 0.078 4.605 4.527 -0.001 0.000 0.346 123 F C 0.336 176.165 175.800 0.049 0.000 1.120 123 F CA -1.108 56.920 58.000 0.047 0.000 1.033 123 F CB 0.752 39.767 39.000 0.025 0.000 1.126 123 F HN 0.449 nan 8.300 nan 0.000 0.462 124 D N 0.751 121.259 120.400 0.180 0.000 2.736 124 D HA 0.022 4.662 4.640 -0.001 0.000 0.228 124 D C 0.002 176.365 176.300 0.105 0.000 1.077 124 D CA 0.383 54.449 54.000 0.111 0.000 1.096 124 D CB -0.508 40.338 40.800 0.077 0.000 1.138 124 D HN 0.753 nan 8.370 nan 0.000 0.461 125 N N -0.473 118.295 118.700 0.113 0.000 2.446 125 N HA 0.051 4.791 4.740 -0.001 0.000 0.205 125 N C 0.741 176.298 175.510 0.079 0.000 1.393 125 N CA 0.042 53.140 53.050 0.080 0.000 1.642 125 N CB 0.186 38.712 38.487 0.066 0.000 1.081 125 N HN 0.336 nan 8.380 nan 0.000 0.692 126 G N 1.166 110.031 108.800 0.108 0.000 2.179 126 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 126 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 126 G C -0.255 174.697 174.900 0.088 0.000 1.010 126 G CA 0.447 45.607 45.100 0.100 0.000 0.736 126 G HN 0.367 nan 8.290 nan 0.000 0.513 127 N N -0.013 118.745 118.700 0.096 0.000 2.458 127 N HA 0.594 5.334 4.740 -0.001 0.000 0.270 127 N C 0.711 176.168 175.510 -0.087 0.000 1.102 127 N CA -0.126 52.918 53.050 -0.011 0.000 0.967 127 N CB 0.611 39.067 38.487 -0.051 0.000 1.078 127 N HN 0.350 nan 8.380 nan 0.000 0.471 128 L N 1.140 122.276 121.223 -0.145 0.000 2.400 128 L HA 0.487 4.827 4.340 -0.001 0.000 0.264 128 L C 0.216 176.853 176.870 -0.388 0.000 1.061 128 L CA -0.959 53.776 54.840 -0.175 0.000 0.799 128 L CB 1.195 43.215 42.059 -0.065 0.000 1.240 128 L HN 0.418 nan 8.230 nan 0.000 0.461 129 Q N 1.232 120.829 119.800 -0.338 0.000 2.312 129 Q HA 0.335 4.674 4.340 -0.001 0.000 0.263 129 Q C -1.214 174.691 176.000 -0.158 0.000 0.995 129 Q CA -0.476 55.133 55.803 -0.323 0.000 0.853 129 Q CB 1.475 30.059 28.738 -0.258 0.000 1.300 129 Q HN 0.404 nan 8.270 nan 0.000 0.448 130 N N 2.320 120.933 118.700 -0.144 0.000 2.479 130 N HA 0.407 5.146 4.740 -0.001 0.000 0.285 130 N C -1.291 174.154 175.510 -0.108 0.000 1.075 130 N CA -0.217 52.763 53.050 -0.116 0.000 0.967 130 N CB 1.722 40.143 38.487 -0.110 0.000 1.137 130 N HN 0.359 nan 8.380 nan 0.000 0.472 131 V N 2.619 122.459 119.914 -0.123 0.000 2.487 131 V HA 0.245 4.365 4.120 -0.001 0.000 0.298 131 V C 0.032 176.000 176.094 -0.211 0.000 1.028 131 V CA -0.950 61.272 62.300 -0.130 0.000 0.860 131 V CB 1.915 33.680 31.823 -0.095 0.000 0.991 131 V HN 0.469 nan 8.190 nan 0.000 0.427 132 L N 6.615 127.715 121.223 -0.204 0.000 2.410 132 L HA 0.459 4.799 4.340 -0.001 0.000 0.273 132 L C -0.331 176.314 176.870 -0.376 0.000 1.152 132 L CA 0.760 55.438 54.840 -0.269 0.000 0.855 132 L CB 1.043 42.991 42.059 -0.185 0.000 1.129 132 L HN 0.468 nan 8.230 nan 0.000 0.463 133 V N 6.463 126.028 119.914 -0.581 0.000 2.443 133 V HA 0.529 4.648 4.120 -0.001 0.000 0.293 133 V C -0.065 175.719 176.094 -0.517 0.000 1.021 133 V CA -0.666 61.218 62.300 -0.692 0.000 0.848 133 V CB 1.421 32.457 31.823 -1.312 0.000 0.998 133 V HN 0.699 nan 8.190 nan 0.000 0.424 134 R N 3.251 123.584 120.500 -0.277 0.000 2.343 134 R HA 0.680 5.020 4.340 -0.001 0.000 0.320 134 R C -1.097 175.089 176.300 -0.190 0.000 0.956 134 R CA -0.586 55.388 56.100 -0.211 0.000 0.836 134 R CB 2.215 32.434 30.300 -0.135 0.000 1.151 134 R HN 0.532 nan 8.270 nan 0.000 0.450 135 V N 4.592 124.367 119.914 -0.233 0.000 2.439 135 V HA 0.308 4.428 4.120 -0.001 0.000 0.282 135 V C -0.778 175.056 176.094 -0.432 0.000 1.039 135 V CA -0.564 61.617 62.300 -0.199 0.000 0.913 135 V CB 0.835 32.626 31.823 -0.052 0.000 0.983 135 V HN 0.558 nan 8.190 nan 0.000 0.460 136 Y N 2.160 122.239 120.300 -0.368 0.000 2.364 136 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 136 Y C 0.282 176.027 175.900 -0.258 0.000 0.975 136 Y CA -0.958 56.937 58.100 -0.343 0.000 1.089 136 Y CB 1.704 39.829 38.460 -0.558 0.000 1.192 136 Y HN 0.598 nan 8.280 nan 0.000 0.454 137 E N 3.281 123.467 120.200 -0.024 0.000 2.182 137 E HA 0.280 4.630 4.350 -0.001 0.000 0.258 137 E C -0.736 175.894 176.600 0.050 0.000 0.879 137 E CA -0.653 55.757 56.400 0.018 0.000 0.754 137 E CB 0.802 30.543 29.700 0.069 0.000 1.162 137 E HN 0.607 nan 8.360 nan 0.000 0.419 138 N N 3.657 122.392 118.700 0.059 0.000 2.758 138 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 138 N C -0.496 175.052 175.510 0.063 0.000 1.076 138 N CA 1.325 54.411 53.050 0.060 0.000 0.696 138 N CB -0.801 37.719 38.487 0.055 0.000 0.979 138 N HN 0.811 nan 8.380 nan 0.000 0.550 139 K N -2.863 117.588 120.400 0.084 0.000 3.553 139 K HA -0.235 4.085 4.320 -0.001 0.000 0.303 139 K C -0.197 176.509 176.600 0.177 0.000 1.327 139 K CA 1.334 57.689 56.287 0.114 0.000 0.983 139 K CB -0.652 31.892 32.500 0.073 0.000 1.275 139 K HN 0.443 nan 8.250 nan 0.000 0.453 140 R N 1.309 121.887 120.500 0.131 0.000 2.494 140 R HA 0.230 4.569 4.340 -0.001 0.000 0.305 140 R C -0.329 175.923 176.300 -0.079 0.000 0.959 140 R CA -1.000 55.145 56.100 0.074 0.000 0.864 140 R CB 1.111 31.422 30.300 0.019 0.000 1.159 140 R HN 0.018 nan 8.270 nan 0.000 0.446 141 N N 1.547 120.079 118.700 -0.280 0.000 2.434 141 N HA -0.062 4.677 4.740 -0.001 0.000 0.268 141 N C 0.668 175.987 175.510 -0.317 0.000 1.256 141 N CA 0.425 53.077 53.050 -0.663 0.000 0.914 141 N CB 0.920 39.017 38.487 -0.651 0.000 1.088 141 N HN 0.674 nan 8.380 nan 0.000 0.478 142 T N 1.389 115.782 114.554 -0.269 0.000 3.021 142 T HA 0.164 4.513 4.350 -0.001 0.000 0.245 142 T C 0.984 175.623 174.700 -0.102 0.000 1.028 142 T CA 0.173 62.193 62.100 -0.134 0.000 1.139 142 T CB -0.052 68.770 68.868 -0.076 0.000 0.884 142 T HN 0.487 nan 8.240 nan 0.000 0.457 143 I N -0.516 119.993 120.570 -0.101 0.000 2.913 143 I HA 0.766 4.936 4.170 -0.001 0.000 0.302 143 I C -1.971 174.153 176.117 0.012 0.000 1.246 143 I CA -0.954 60.334 61.300 -0.021 0.000 1.010 143 I CB 2.065 40.089 38.000 0.040 0.000 1.259 143 I HN 0.034 nan 8.210 nan 0.000 0.434 144 S N 4.326 120.061 115.700 0.058 0.000 2.570 144 S HA 0.987 5.456 4.470 -0.001 0.000 0.286 144 S C -0.863 173.855 174.600 0.197 0.000 1.099 144 S CA -0.398 57.835 58.200 0.056 0.000 0.913 144 S CB 2.159 65.312 63.200 -0.078 0.000 1.085 144 S HN 0.792 nan 8.310 nan 0.000 0.480 145 F N -0.567 119.257 119.950 -0.210 0.000 3.397 145 F HA 0.746 5.272 4.527 -0.001 0.000 0.327 145 F C -1.665 173.974 175.800 -0.268 0.000 1.143 145 F CA -1.164 56.668 58.000 -0.279 0.000 0.864 145 F CB 0.702 39.392 39.000 -0.518 0.000 1.530 145 F HN 0.469 nan 8.300 nan 0.000 0.498 146 E N 0.918 120.979 120.200 -0.232 0.000 2.314 146 E HA 0.618 4.967 4.350 -0.001 0.000 0.272 146 E C -1.377 175.121 176.600 -0.170 0.000 0.884 146 E CA -1.315 54.907 56.400 -0.298 0.000 0.753 146 E CB 3.219 32.817 29.700 -0.169 0.000 1.213 146 E HN 0.711 nan 8.360 nan 0.000 0.432 147 V N -0.817 118.982 119.914 -0.192 0.000 3.093 147 V HA 0.563 4.683 4.120 -0.001 0.000 0.320 147 V C -0.575 175.473 176.094 -0.078 0.000 1.093 147 V CA -0.796 61.460 62.300 -0.073 0.000 1.016 147 V CB 1.546 33.340 31.823 -0.048 0.000 1.096 147 V HN 0.641 nan 8.190 nan 0.000 0.452 148 Q N 0.449 120.216 119.800 -0.055 0.000 2.377 148 Q HA 0.703 5.042 4.340 -0.001 0.000 0.271 148 Q C -0.849 175.103 176.000 -0.078 0.000 1.077 148 Q CA -0.515 55.250 55.803 -0.064 0.000 0.820 148 Q CB 2.331 31.042 28.738 -0.045 0.000 1.347 148 Q HN 0.936 nan 8.270 nan 0.000 0.444 149 T N -0.329 114.190 114.554 -0.060 0.000 2.903 149 T HA 0.215 4.565 4.350 -0.001 0.000 0.299 149 T C -0.862 173.871 174.700 0.056 0.000 1.093 149 T CA -0.611 61.457 62.100 -0.054 0.000 1.002 149 T CB 1.112 69.940 68.868 -0.066 0.000 1.127 149 T HN 0.729 nan 8.240 nan 0.000 0.488 150 D N 1.875 122.322 120.400 0.078 0.000 2.368 150 D HA 0.188 4.827 4.640 -0.001 0.000 0.218 150 D C -0.034 176.314 176.300 0.080 0.000 1.112 150 D CA -0.200 53.931 54.000 0.218 0.000 0.834 150 D CB 0.238 41.175 40.800 0.228 0.000 0.953 150 D HN 0.417 nan 8.370 nan 0.000 0.505 151 K N 0.265 120.659 120.400 -0.009 0.000 2.259 151 K HA 0.378 4.697 4.320 -0.001 0.000 0.249 151 K C 0.611 177.132 176.600 -0.131 0.000 0.942 151 K CA -0.789 55.331 56.287 -0.278 0.000 0.816 151 K CB 2.616 34.954 32.500 -0.270 0.000 1.155 151 K HN -0.279 nan 8.250 nan 0.000 0.428 152 K N 0.312 120.498 120.400 -0.356 0.000 2.076 152 K HA -0.017 4.303 4.320 -0.001 0.000 0.204 152 K C 0.762 177.327 176.600 -0.058 0.000 1.051 152 K CA 0.797 56.981 56.287 -0.172 0.000 0.949 152 K CB 0.215 32.533 32.500 -0.303 0.000 0.726 152 K HN 0.336 nan 8.250 nan 0.000 0.443 153 S N 1.378 117.016 115.700 -0.104 0.000 2.520 153 S HA 0.298 4.767 4.470 -0.001 0.000 0.324 153 S C -1.044 173.521 174.600 -0.059 0.000 1.069 153 S CA -0.707 57.463 58.200 -0.049 0.000 1.121 153 S CB 0.892 64.067 63.200 -0.042 0.000 0.971 153 S HN 0.046 nan 8.310 nan 0.000 0.463 154 V N 5.582 125.479 119.914 -0.029 0.000 2.715 154 V HA 0.732 4.852 4.120 -0.001 0.000 0.310 154 V C 0.388 176.470 176.094 -0.021 0.000 1.054 154 V CA -0.468 61.807 62.300 -0.042 0.000 0.928 154 V CB 1.963 33.761 31.823 -0.043 0.000 1.007 154 V HN 0.989 nan 8.190 nan 0.000 0.437 155 T N 3.839 118.368 114.554 -0.041 0.000 2.926 155 T HA 0.370 4.720 4.350 -0.001 0.000 0.307 155 T C 1.271 175.958 174.700 -0.021 0.000 1.059 155 T CA 0.258 62.336 62.100 -0.037 0.000 1.122 155 T CB 1.285 70.120 68.868 -0.056 0.000 0.972 155 T HN 1.320 nan 8.240 nan 0.000 0.545 156 A N 1.666 124.464 122.820 -0.037 0.000 1.972 156 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 156 A C 2.425 180.032 177.584 0.039 0.000 1.169 156 A CA 1.831 53.787 52.037 -0.135 0.000 0.635 156 A CB -1.043 17.758 19.000 -0.332 0.000 0.810 156 A HN 1.032 nan 8.150 nan 0.000 0.446 157 Q N -0.060 119.708 119.800 -0.054 0.000 2.045 157 Q HA -0.288 4.051 4.340 -0.001 0.000 0.206 157 Q C 2.062 178.018 176.000 -0.074 0.000 0.991 157 Q CA 2.249 57.859 55.803 -0.321 0.000 0.851 157 Q CB -0.304 28.011 28.738 -0.705 0.000 0.911 157 Q HN 0.782 nan 8.270 nan 0.000 0.418 158 E N -0.035 120.146 120.200 -0.032 0.000 2.058 158 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 158 E C 2.099 178.671 176.600 -0.047 0.000 0.997 158 E CA 1.468 57.816 56.400 -0.086 0.000 0.801 158 E CB -0.195 29.290 29.700 -0.358 0.000 0.746 158 E HN 0.510 nan 8.360 nan 0.000 0.450 159 L N 0.787 122.049 121.223 0.064 0.000 2.046 159 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 159 L C 2.573 179.610 176.870 0.279 0.000 1.077 159 L CA 1.340 56.277 54.840 0.160 0.000 0.747 159 L CB -0.563 41.676 42.059 0.299 0.000 0.896 159 L HN 0.266 nan 8.230 nan 0.000 0.432 160 D N 0.839 121.512 120.400 0.456 0.000 2.092 160 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 160 D C 2.200 178.776 176.300 0.459 0.000 0.994 160 D CA 1.507 55.830 54.000 0.538 0.000 0.828 160 D CB -0.082 41.165 40.800 0.744 0.000 0.963 160 D HN 0.235 nan 8.370 nan 0.000 0.450 161 I N 0.171 121.038 120.570 0.494 0.000 2.151 161 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 161 I C 2.521 178.907 176.117 0.448 0.000 1.080 161 I CA 1.365 63.026 61.300 0.601 0.000 1.339 161 I CB -0.205 38.071 38.000 0.460 0.000 1.039 161 I HN 0.028 nan 8.210 nan 0.000 0.409 162 K N 0.559 121.131 120.400 0.286 0.000 2.097 162 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 162 K C 2.253 179.035 176.600 0.302 0.000 1.049 162 K CA 1.415 57.840 56.287 0.230 0.000 0.933 162 K CB -0.250 32.301 32.500 0.086 0.000 0.717 162 K HN 0.342 nan 8.250 nan 0.000 0.442 163 A N 1.700 124.689 122.820 0.282 0.000 1.858 163 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 163 A C 2.032 179.831 177.584 0.359 0.000 1.190 163 A CA 1.442 53.680 52.037 0.335 0.000 0.617 163 A CB -0.421 18.689 19.000 0.182 0.000 0.827 163 A HN 0.211 nan 8.150 nan 0.000 0.443 164 R N -0.682 119.980 120.500 0.270 0.000 2.092 164 R HA -0.143 4.197 4.340 -0.001 0.000 0.231 164 R C 2.155 178.606 176.300 0.251 0.000 1.119 164 R CA 1.409 57.614 56.100 0.174 0.000 0.970 164 R CB -0.524 29.776 30.300 0.001 0.000 0.864 164 R HN 0.693 nan 8.270 nan 0.000 0.440 165 N N 0.969 119.879 118.700 0.350 0.000 2.069 165 N HA -0.222 4.518 4.740 -0.001 0.000 0.191 165 N C 1.536 177.183 175.510 0.229 0.000 1.031 165 N CA 1.317 54.559 53.050 0.320 0.000 0.852 165 N CB -0.260 38.432 38.487 0.341 0.000 1.018 165 N HN 0.143 nan 8.380 nan 0.000 0.423 166 F N 0.883 120.895 119.950 0.104 0.000 2.102 166 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 166 F C 1.822 177.555 175.800 -0.113 0.000 1.105 166 F CA 1.278 59.258 58.000 -0.033 0.000 1.239 166 F CB -0.268 38.666 39.000 -0.110 0.000 0.991 166 F HN 0.074 nan 8.300 nan 0.000 0.474 167 L N -0.172 121.083 121.223 0.053 0.000 2.362 167 L HA -0.186 4.154 4.340 -0.001 0.000 0.219 167 L C 2.313 179.103 176.870 -0.133 0.000 1.134 167 L CA 0.775 55.563 54.840 -0.086 0.000 0.807 167 L CB -0.580 41.479 42.059 0.000 0.000 0.927 167 L HN 0.269 nan 8.230 nan 0.000 0.447 168 I N -0.175 120.356 120.570 -0.065 0.000 2.286 168 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 168 I C 2.096 178.181 176.117 -0.054 0.000 1.104 168 I CA 0.996 62.287 61.300 -0.015 0.000 1.397 168 I CB -0.175 37.896 38.000 0.118 0.000 1.072 168 I HN 0.352 nan 8.210 nan 0.000 0.417 169 N N 0.614 119.241 118.700 -0.121 0.000 2.250 169 N HA -0.073 4.667 4.740 -0.001 0.000 0.181 169 N C 1.545 176.904 175.510 -0.251 0.000 1.017 169 N CA 0.897 53.856 53.050 -0.152 0.000 0.866 169 N CB 0.012 38.409 38.487 -0.149 0.000 0.985 169 N HN 0.262 nan 8.380 nan 0.000 0.429 170 K N 0.494 120.629 120.400 -0.443 0.000 2.379 170 K HA 0.164 4.483 4.320 -0.001 0.000 0.194 170 K C 0.791 177.236 176.600 -0.259 0.000 1.031 170 K CA 0.404 56.415 56.287 -0.460 0.000 1.037 170 K CB 0.714 32.663 32.500 -0.918 0.000 0.824 170 K HN 0.008 nan 8.250 nan 0.000 0.516 171 K N 0.466 120.758 120.400 -0.180 0.000 2.586 171 K HA 0.124 4.444 4.320 -0.001 0.000 0.198 171 K C -0.513 176.100 176.600 0.021 0.000 1.170 171 K CA -0.132 56.127 56.287 -0.047 0.000 1.069 171 K CB 0.673 33.174 32.500 0.001 0.000 0.944 171 K HN -0.019 nan 8.250 nan 0.000 0.572 172 N N 1.917 120.605 118.700 -0.019 0.000 2.725 172 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 172 N C 0.939 176.476 175.510 0.045 0.000 1.031 172 N CA 0.461 53.520 53.050 0.016 0.000 0.720 172 N CB -1.123 37.367 38.487 0.005 0.000 0.930 172 N HN 0.182 nan 8.380 nan 0.000 0.543 173 L N -0.443 120.765 121.223 -0.026 0.000 2.021 173 L HA -0.130 4.210 4.340 -0.001 0.000 0.215 173 L C 0.272 176.984 176.870 -0.264 0.000 1.074 173 L CA 1.971 56.691 54.840 -0.201 0.000 0.760 173 L CB -0.150 41.601 42.059 -0.514 0.000 0.889 173 L HN 0.363 nan 8.230 nan 0.000 0.433 174 Y N -0.958 119.397 120.300 0.093 0.000 2.442 174 Y HA 0.555 5.104 4.550 -0.001 0.000 0.344 174 Y C 0.132 176.079 175.900 0.080 0.000 0.976 174 Y CA -1.146 56.996 58.100 0.069 0.000 1.040 174 Y CB 1.390 39.880 38.460 0.050 0.000 1.228 174 Y HN 0.006 nan 8.280 nan 0.000 0.451 175 E N 1.267 121.608 120.200 0.236 0.000 2.355 175 E HA 0.222 4.572 4.350 -0.001 0.000 0.261 175 E C -0.057 176.664 176.600 0.202 0.000 0.943 175 E CA -0.872 55.644 56.400 0.194 0.000 0.806 175 E CB 1.690 31.477 29.700 0.145 0.000 1.286 175 E HN 0.580 nan 8.360 nan 0.000 0.424 176 F N 2.204 122.208 119.950 0.089 0.000 2.024 176 F HA -0.229 4.298 4.527 -0.000 0.000 0.296 176 F C 0.855 176.702 175.800 0.077 0.000 1.137 176 F CA 1.680 59.727 58.000 0.078 0.000 1.200 176 F CB 0.071 39.105 39.000 0.056 0.000 0.954 176 F HN 0.436 nan 8.300 nan 0.000 0.497 177 N N 0.736 119.429 118.700 -0.011 0.000 2.626 177 N HA 0.345 5.085 4.740 -0.001 0.000 0.242 177 N C -0.580 174.940 175.510 0.017 0.000 1.005 177 N CA 0.571 53.542 53.050 -0.130 0.000 0.905 177 N CB 1.321 39.757 38.487 -0.085 0.000 1.128 177 N HN 0.408 nan 8.380 nan 0.000 0.512 178 S N 0.647 116.370 115.700 0.039 0.000 4.122 178 S HA -0.082 4.387 4.470 -0.001 0.000 0.650 178 S C -1.339 173.329 174.600 0.113 0.000 1.049 178 S CA -0.120 58.133 58.200 0.088 0.000 1.216 178 S CB -1.131 62.107 63.200 0.063 0.000 0.338 178 S HN 1.099 nan 8.310 nan 0.000 1.492 179 S N 0.558 116.325 115.700 0.112 0.000 2.569 179 S HA 0.799 5.268 4.470 -0.001 0.000 0.280 179 S C -2.358 172.247 174.600 0.007 0.000 1.111 179 S CA -0.829 57.437 58.200 0.110 0.000 0.887 179 S CB 1.605 64.931 63.200 0.211 0.000 1.095 179 S HN 0.477 nan 8.310 nan 0.000 0.476 180 P HA 0.065 nan 4.420 nan 0.000 0.220 180 P C -0.739 176.284 177.300 -0.462 0.000 1.148 180 P CA 1.083 63.967 63.100 -0.360 0.000 0.803 180 P CB -0.075 31.264 31.700 -0.601 0.000 0.782 181 Y N -1.225 119.077 120.300 0.004 0.000 2.352 181 Y HA 0.255 4.805 4.550 -0.001 0.000 0.326 181 Y C 1.843 177.764 175.900 0.036 0.000 1.166 181 Y CA -0.641 57.464 58.100 0.008 0.000 1.182 181 Y CB 0.931 39.381 38.460 -0.017 0.000 1.216 181 Y HN -0.254 nan 8.280 nan 0.000 0.474 182 E N 0.869 121.185 120.200 0.195 0.000 2.102 182 E HA 0.009 4.359 4.350 -0.001 0.000 0.190 182 E C 0.183 176.878 176.600 0.158 0.000 0.971 182 E CA 1.085 57.571 56.400 0.143 0.000 0.821 182 E CB 0.249 30.013 29.700 0.108 0.000 0.777 182 E HN 0.702 nan 8.360 nan 0.000 0.460 183 T N -3.034 111.616 114.554 0.159 0.000 2.883 183 T HA 0.799 5.149 4.350 -0.001 0.000 0.296 183 T C -0.132 174.633 174.700 0.108 0.000 1.117 183 T CA -0.523 61.665 62.100 0.146 0.000 1.006 183 T CB 1.861 70.809 68.868 0.132 0.000 1.191 183 T HN 0.215 nan 8.240 nan 0.000 0.508 184 G N 0.814 109.687 108.800 0.121 0.000 2.658 184 G HA2 0.567 4.526 3.960 -0.001 0.000 0.301 184 G HA3 0.567 4.526 3.960 -0.001 0.000 0.301 184 G C -1.856 173.146 174.900 0.171 0.000 1.481 184 G CA -0.832 44.287 45.100 0.032 0.000 0.931 184 G HN 1.365 nan 8.290 nan 0.000 0.573 185 Y N 0.370 120.705 120.300 0.059 0.000 2.513 185 Y HA 0.791 5.342 4.550 0.000 0.000 0.340 185 Y C -1.056 174.923 175.900 0.131 0.000 1.055 185 Y CA -1.831 56.353 58.100 0.140 0.000 1.020 185 Y CB 1.645 40.132 38.460 0.045 0.000 1.301 185 Y HN 0.660 nan 8.280 nan 0.000 0.453 186 I N 4.436 125.217 120.570 0.353 0.000 2.336 186 I HA 0.455 4.625 4.170 -0.001 0.000 0.292 186 I C -0.905 175.349 176.117 0.227 0.000 0.991 186 I CA -0.709 60.696 61.300 0.176 0.000 1.227 186 I CB 0.925 39.043 38.000 0.197 0.000 1.366 186 I HN 0.862 nan 8.210 nan 0.000 0.466 187 K N 6.995 127.417 120.400 0.037 0.000 2.221 187 K HA 0.457 4.777 4.320 -0.001 0.000 0.258 187 K C -1.832 174.550 176.600 -0.362 0.000 0.944 187 K CA -0.520 55.769 56.287 0.004 0.000 0.823 187 K CB 1.201 33.756 32.500 0.091 0.000 1.113 187 K HN 0.435 nan 8.250 nan 0.000 0.431 188 F N 4.279 123.915 119.950 -0.522 0.000 2.443 188 F HA 0.478 5.004 4.527 -0.001 0.000 0.335 188 F C -0.017 175.523 175.800 -0.433 0.000 1.104 188 F CA -0.714 56.924 58.000 -0.603 0.000 1.013 188 F CB 1.345 39.650 39.000 -1.159 0.000 1.136 188 F HN 0.262 nan 8.300 nan 0.000 0.470 189 I N 2.922 123.438 120.570 -0.089 0.000 2.411 189 I HA 0.273 4.443 4.170 -0.001 0.000 0.284 189 I C -0.379 175.763 176.117 0.042 0.000 1.012 189 I CA -0.531 60.756 61.300 -0.022 0.000 1.119 189 I CB 1.445 39.422 38.000 -0.039 0.000 1.261 189 I HN 0.575 nan 8.210 nan 0.000 0.448 190 E N 4.087 124.342 120.200 0.093 0.000 2.318 190 E HA 0.118 4.468 4.350 -0.001 0.000 0.265 190 E C 0.472 177.111 176.600 0.065 0.000 1.069 190 E CA -0.484 55.981 56.400 0.108 0.000 0.893 190 E CB 0.897 30.691 29.700 0.156 0.000 1.076 190 E HN 0.583 nan 8.360 nan 0.000 0.414 191 N N 1.196 119.930 118.700 0.056 0.000 2.573 191 N HA -0.170 4.569 4.740 -0.001 0.000 0.187 191 N C 0.512 176.042 175.510 0.034 0.000 1.107 191 N CA 0.776 53.847 53.050 0.036 0.000 0.918 191 N CB -0.336 38.170 38.487 0.031 0.000 0.966 191 N HN 0.394 nan 8.380 nan 0.000 0.448 192 N N -1.597 117.128 118.700 0.042 0.000 2.230 192 N HA 0.231 4.971 4.740 -0.001 0.000 0.202 192 N C 1.071 176.603 175.510 0.036 0.000 1.119 192 N CA 0.267 53.338 53.050 0.035 0.000 0.851 192 N CB 0.261 38.769 38.487 0.036 0.000 0.990 192 N HN 0.223 nan 8.380 nan 0.000 0.497 193 G N -0.166 108.658 108.800 0.040 0.000 2.195 193 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.246 193 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.246 193 G C -0.112 174.821 174.900 0.055 0.000 0.984 193 G CA 0.023 45.145 45.100 0.037 0.000 0.633 193 G HN 0.696 nan 8.290 nan 0.000 0.525 194 N N 1.426 120.173 118.700 0.078 0.000 2.497 194 N HA 0.512 5.251 4.740 -0.001 0.000 0.268 194 N C 0.382 175.990 175.510 0.164 0.000 1.171 194 N CA 1.108 54.228 53.050 0.116 0.000 0.948 194 N CB 0.723 39.286 38.487 0.127 0.000 1.069 194 N HN 0.635 nan 8.380 nan 0.000 0.460 195 T N 0.312 114.968 114.554 0.171 0.000 2.916 195 T HA 0.780 5.129 4.350 -0.001 0.000 0.292 195 T C -0.664 174.199 174.700 0.272 0.000 1.055 195 T CA -0.835 61.351 62.100 0.143 0.000 1.009 195 T CB 0.779 69.683 68.868 0.060 0.000 1.118 195 T HN 0.446 nan 8.240 nan 0.000 0.497 196 F N -1.117 118.888 119.950 0.092 0.000 2.693 196 F HA 0.855 5.381 4.527 -0.002 0.000 0.309 196 F C -1.916 173.907 175.800 0.038 0.000 1.129 196 F CA -1.473 56.514 58.000 -0.021 0.000 0.948 196 F CB 1.190 40.097 39.000 -0.156 0.000 1.315 196 F HN 0.955 nan 8.300 nan 0.000 0.447 197 W N 0.465 121.703 121.300 -0.103 0.000 3.075 197 W HA 0.732 5.390 4.660 -0.003 0.000 0.334 197 W C -2.751 173.673 176.519 -0.159 0.000 1.243 197 W CA -1.897 55.334 57.345 -0.191 0.000 1.170 197 W CB 0.877 30.290 29.460 -0.079 0.000 1.452 197 W HN 0.773 nan 8.180 nan 0.000 0.572 198 Y N 0.963 121.553 120.300 0.483 0.000 2.462 198 Y HA 0.182 4.731 4.550 -0.001 0.000 0.346 198 Y C 0.287 176.492 175.900 0.508 0.000 0.976 198 Y CA -1.114 57.153 58.100 0.278 0.000 1.044 198 Y CB 2.026 40.627 38.460 0.235 0.000 1.230 198 Y HN 0.243 nan 8.280 nan 0.000 0.455 199 D N 2.919 123.657 120.400 0.563 0.000 2.383 199 D HA 0.103 4.743 4.640 -0.001 0.000 0.252 199 D C 0.193 176.788 176.300 0.493 0.000 1.166 199 D CA 0.244 54.541 54.000 0.495 0.000 0.879 199 D CB 1.212 42.151 40.800 0.231 0.000 1.164 199 D HN 0.658 nan 8.370 nan 0.000 0.462 200 M N 2.637 122.487 119.600 0.417 0.000 2.495 200 M HA 0.084 4.563 4.480 -0.001 0.000 0.237 200 M C 0.126 176.603 176.300 0.296 0.000 1.131 200 M CA 0.288 55.813 55.300 0.376 0.000 1.032 200 M CB 0.304 33.054 32.600 0.250 0.000 1.513 200 M HN 0.198 nan 8.290 nan 0.000 0.488 201 M N 1.424 121.182 119.600 0.263 0.000 2.472 201 M HA 0.460 4.939 4.480 -0.001 0.000 0.331 201 M C -2.387 173.953 176.300 0.066 0.000 1.170 201 M CA -2.686 52.688 55.300 0.124 0.000 1.009 201 M CB 1.061 33.774 32.600 0.188 0.000 1.672 201 M HN -0.234 nan 8.290 nan 0.000 0.453 202 P HA 0.213 nan 4.420 nan 0.000 0.271 202 P C -0.719 176.347 177.300 -0.389 0.000 1.218 202 P CA -0.296 62.484 63.100 -0.533 0.000 0.780 202 P CB 0.420 31.244 31.700 -1.461 0.000 0.901 203 A N 5.094 127.679 122.820 -0.391 0.000 2.492 203 A HA 0.291 4.610 4.320 -0.001 0.000 0.236 203 A C -1.731 175.743 177.584 -0.184 0.000 1.078 203 A CA -0.879 50.755 52.037 -0.673 0.000 0.773 203 A CB -1.498 17.329 19.000 -0.287 0.000 1.023 203 A HN 0.488 nan 8.150 nan 0.000 0.504 204 P HA 0.440 nan 4.420 nan 0.000 0.270 204 P C 0.407 177.791 177.300 0.139 0.000 1.223 204 P CA 1.130 64.281 63.100 0.086 0.000 0.785 204 P CB 0.754 32.485 31.700 0.052 0.000 0.923 205 G N 2.028 110.908 108.800 0.133 0.000 2.343 205 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.562 205 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.562 205 G C -0.406 174.467 174.900 -0.045 0.000 1.269 205 G CA 0.100 45.239 45.100 0.064 0.000 1.011 205 G HN 0.534 nan 8.290 nan 0.000 0.498 206 D N -0.442 119.913 120.400 -0.074 0.000 2.349 206 D HA 0.311 4.951 4.640 -0.001 0.000 0.214 206 D C 0.654 176.886 176.300 -0.113 0.000 1.063 206 D CA 0.470 54.354 54.000 -0.195 0.000 0.847 206 D CB 0.379 41.105 40.800 -0.123 0.000 0.933 206 D HN 0.545 nan 8.370 nan 0.000 0.513 207 K N -0.420 120.033 120.400 0.088 0.000 2.435 207 K HA 0.478 4.798 4.320 -0.001 0.000 0.251 207 K C -1.705 175.173 176.600 0.462 0.000 0.954 207 K CA -0.996 55.416 56.287 0.208 0.000 0.820 207 K CB 2.166 34.734 32.500 0.113 0.000 1.292 207 K HN -0.046 nan 8.250 nan 0.000 0.436 208 F N 2.564 122.657 119.950 0.239 0.000 2.445 208 F HA 0.249 4.775 4.527 -0.001 0.000 0.348 208 F C -0.756 175.069 175.800 0.041 0.000 1.125 208 F CA -1.356 56.710 58.000 0.110 0.000 0.983 208 F CB 1.032 40.037 39.000 0.009 0.000 1.198 208 F HN 0.415 nan 8.300 nan 0.000 0.436 209 D N 5.826 125.998 120.400 -0.381 0.000 2.422 209 D HA 0.092 4.731 4.640 -0.001 0.000 0.227 209 D C 0.856 176.688 176.300 -0.779 0.000 1.190 209 D CA 0.292 54.049 54.000 -0.405 0.000 0.905 209 D CB 0.964 41.652 40.800 -0.185 0.000 1.034 209 D HN 0.787 nan 8.370 nan 0.000 0.507 210 Q N 1.430 120.745 119.800 -0.807 0.000 2.061 210 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 210 Q C 1.850 177.581 176.000 -0.448 0.000 0.984 210 Q CA 1.328 56.721 55.803 -0.684 0.000 0.846 210 Q CB -0.056 28.539 28.738 -0.238 0.000 0.902 210 Q HN 0.385 nan 8.270 nan 0.000 0.421 211 S N 0.552 115.931 115.700 -0.535 0.000 2.356 211 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 211 S C 1.826 176.213 174.600 -0.354 0.000 1.032 211 S CA 1.379 59.156 58.200 -0.705 0.000 1.005 211 S CB -0.006 62.814 63.200 -0.634 0.000 0.867 211 S HN 0.208 nan 8.310 nan 0.000 0.449 212 K N -0.883 119.357 120.400 -0.267 0.000 2.147 212 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 212 K C 1.993 178.451 176.600 -0.236 0.000 1.049 212 K CA 1.573 57.733 56.287 -0.212 0.000 0.936 212 K CB -0.320 32.103 32.500 -0.128 0.000 0.722 212 K HN 0.562 nan 8.250 nan 0.000 0.446 213 Y N 1.124 121.235 120.300 -0.314 0.000 2.184 213 Y HA -0.123 4.426 4.550 -0.001 0.000 0.290 213 Y C 1.584 177.305 175.900 -0.298 0.000 1.129 213 Y CA 1.323 59.300 58.100 -0.206 0.000 1.144 213 Y CB -0.101 38.322 38.460 -0.060 0.000 0.995 213 Y HN -0.079 nan 8.280 nan 0.000 0.513 214 L N -0.020 121.027 121.223 -0.292 0.000 2.265 214 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 214 L C 2.587 179.021 176.870 -0.727 0.000 1.117 214 L CA 1.246 55.898 54.840 -0.314 0.000 0.782 214 L CB -0.532 41.626 42.059 0.164 0.000 0.914 214 L HN 0.381 nan 8.230 nan 0.000 0.441 215 M N 0.487 119.422 119.600 -1.110 0.000 2.260 215 M HA -0.274 4.205 4.480 -0.001 0.000 0.261 215 M C 2.393 178.220 176.300 -0.788 0.000 1.066 215 M CA 1.715 56.148 55.300 -1.444 0.000 1.082 215 M CB -0.084 31.977 32.600 -0.899 0.000 1.388 215 M HN 0.392 nan 8.290 nan 0.000 0.419 216 M N -1.610 117.549 119.600 -0.736 0.000 2.267 216 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 216 M C 0.938 176.919 176.300 -0.531 0.000 1.063 216 M CA 1.764 56.677 55.300 -0.645 0.000 1.090 216 M CB -1.244 30.860 32.600 -0.827 0.000 1.392 216 M HN 0.233 nan 8.290 nan 0.000 0.422 217 Y N 1.216 121.276 120.300 -0.400 0.000 2.578 217 Y HA 0.046 4.596 4.550 -0.001 0.000 0.297 217 Y C 2.026 177.869 175.900 -0.095 0.000 1.176 217 Y CA -0.043 57.917 58.100 -0.234 0.000 1.315 217 Y CB -0.808 37.585 38.460 -0.112 0.000 1.031 217 Y HN 0.503 nan 8.280 nan 0.000 0.524 218 N N 1.166 119.859 118.700 -0.012 0.000 2.037 218 N HA -0.257 4.482 4.740 -0.001 0.000 0.196 218 N C 1.376 176.921 175.510 0.059 0.000 1.034 218 N CA 1.738 54.816 53.050 0.047 0.000 0.861 218 N CB -0.137 38.306 38.487 -0.074 0.000 1.039 218 N HN 0.461 nan 8.380 nan 0.000 0.427 219 D N 0.009 120.408 120.400 -0.002 0.000 2.354 219 D HA -0.194 4.446 4.640 -0.001 0.000 0.216 219 D C 0.283 176.595 176.300 0.020 0.000 0.970 219 D CA 0.661 54.656 54.000 -0.008 0.000 0.905 219 D CB -0.802 39.957 40.800 -0.068 0.000 0.903 219 D HN 0.294 nan 8.370 nan 0.000 0.508 220 N N -0.661 118.063 118.700 0.041 0.000 2.735 220 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 220 N C -0.931 174.579 175.510 0.000 0.000 1.083 220 N CA 0.519 53.587 53.050 0.031 0.000 0.703 220 N CB -0.752 37.772 38.487 0.063 0.000 1.005 220 N HN 0.096 nan 8.380 nan 0.000 0.550 221 K N 1.065 121.441 120.400 -0.040 0.000 2.453 221 K HA 0.060 4.380 4.320 -0.001 0.000 0.280 221 K C 0.023 176.581 176.600 -0.071 0.000 1.045 221 K CA 0.602 56.819 56.287 -0.116 0.000 1.059 221 K CB -0.237 32.098 32.500 -0.274 0.000 0.901 221 K HN 0.423 nan 8.250 nan 0.000 0.475 222 T N 0.055 114.581 114.554 -0.046 0.000 2.918 222 T HA 0.699 5.048 4.350 -0.001 0.000 0.286 222 T C 0.186 174.897 174.700 0.019 0.000 1.026 222 T CA -0.914 61.181 62.100 -0.008 0.000 1.031 222 T CB 1.614 70.487 68.868 0.008 0.000 1.046 222 T HN 0.284 nan 8.240 nan 0.000 0.479 223 V N -1.445 118.502 119.914 0.055 0.000 3.130 223 V HA 0.713 4.832 4.120 -0.001 0.000 0.310 223 V C -1.196 174.943 176.094 0.074 0.000 1.158 223 V CA -1.280 61.080 62.300 0.100 0.000 1.029 223 V CB 1.835 33.773 31.823 0.192 0.000 1.057 223 V HN 0.953 nan 8.190 nan 0.000 0.436 224 D N 1.471 121.917 120.400 0.077 0.000 2.336 224 D HA 0.345 4.985 4.640 -0.001 0.000 0.249 224 D C 1.438 177.780 176.300 0.070 0.000 1.213 224 D CA 0.671 54.707 54.000 0.060 0.000 0.870 224 D CB 1.622 42.453 40.800 0.052 0.000 1.076 224 D HN 0.875 nan 8.370 nan 0.000 0.483 225 S N 3.793 119.536 115.700 0.072 0.000 2.419 225 S HA -0.275 4.195 4.470 -0.001 0.000 0.233 225 S C 1.563 176.196 174.600 0.055 0.000 1.016 225 S CA 1.013 59.257 58.200 0.072 0.000 0.974 225 S CB -0.389 62.869 63.200 0.097 0.000 0.786 225 S HN 0.692 nan 8.310 nan 0.000 0.492 226 K N 1.362 121.804 120.400 0.070 0.000 2.418 226 K HA 0.147 4.467 4.320 -0.001 0.000 0.195 226 K C 1.692 178.304 176.600 0.019 0.000 1.035 226 K CA 1.053 57.363 56.287 0.039 0.000 1.003 226 K CB -0.127 32.411 32.500 0.063 0.000 0.793 226 K HN 0.541 nan 8.250 nan 0.000 0.494 227 S N -0.417 115.299 115.700 0.028 0.000 2.628 227 S HA 0.110 4.579 4.470 -0.001 0.000 0.246 227 S C 0.495 175.108 174.600 0.022 0.000 1.062 227 S CA -0.524 57.688 58.200 0.020 0.000 1.028 227 S CB 0.191 63.407 63.200 0.027 0.000 0.985 227 S HN 0.079 nan 8.310 nan 0.000 0.551 228 V N 3.086 123.024 119.914 0.040 0.000 2.843 228 V HA 0.366 4.485 4.120 -0.001 0.000 0.305 228 V C -0.742 175.350 176.094 -0.002 0.000 1.065 228 V CA 0.279 62.612 62.300 0.054 0.000 1.116 228 V CB 0.822 32.720 31.823 0.126 0.000 0.968 228 V HN 0.328 nan 8.190 nan 0.000 0.487 229 K N 6.457 126.839 120.400 -0.031 0.000 2.378 229 K HA 0.586 4.906 4.320 -0.001 0.000 0.252 229 K C -1.050 175.435 176.600 -0.192 0.000 0.931 229 K CA -0.383 55.845 56.287 -0.098 0.000 0.794 229 K CB 2.216 34.673 32.500 -0.072 0.000 1.181 229 K HN 0.587 nan 8.250 nan 0.000 0.425 230 I N 1.601 122.004 120.570 -0.278 0.000 2.530 230 I HA 0.306 4.475 4.170 -0.001 0.000 0.297 230 I C -0.199 175.740 176.117 -0.297 0.000 1.011 230 I CA -0.611 60.422 61.300 -0.446 0.000 1.107 230 I CB 1.898 39.557 38.000 -0.569 0.000 1.285 230 I HN 0.361 nan 8.210 nan 0.000 0.436 231 E N 4.811 124.856 120.200 -0.257 0.000 2.241 231 E HA 0.422 4.772 4.350 -0.001 0.000 0.263 231 E C -1.431 175.120 176.600 -0.083 0.000 0.882 231 E CA -0.614 55.739 56.400 -0.078 0.000 0.769 231 E CB 2.973 32.713 29.700 0.067 0.000 1.185 231 E HN 0.213 nan 8.360 nan 0.000 0.415 232 V N 3.653 123.498 119.914 -0.116 0.000 2.350 232 V HA 0.201 4.320 4.120 -0.001 0.000 0.276 232 V C -0.850 175.063 176.094 -0.301 0.000 1.028 232 V CA -0.640 61.564 62.300 -0.159 0.000 0.860 232 V CB 0.649 32.399 31.823 -0.122 0.000 0.990 232 V HN 0.639 nan 8.190 nan 0.000 0.453 233 H N 5.253 123.996 119.070 -0.545 0.000 2.623 233 H HA 0.628 5.184 4.556 -0.000 0.000 0.299 233 H C -0.332 174.695 175.328 -0.500 0.000 1.052 233 H CA -0.197 55.480 56.048 -0.617 0.000 1.231 233 H CB 0.779 29.830 29.762 -1.184 0.000 1.389 233 H HN 0.500 nan 8.280 nan 0.000 0.469 234 L N 2.160 123.222 121.223 -0.268 0.000 2.313 234 L HA 0.705 5.045 4.340 -0.001 0.000 0.268 234 L C 0.139 176.982 176.870 -0.046 0.000 1.010 234 L CA -0.945 53.745 54.840 -0.250 0.000 0.814 234 L CB 1.977 43.656 42.059 -0.633 0.000 1.304 234 L HN 0.605 nan 8.230 nan 0.000 0.441 235 T N -2.743 111.864 114.554 0.087 0.000 2.956 235 T HA 0.502 4.852 4.350 -0.001 0.000 0.312 235 T C -0.459 174.377 174.700 0.227 0.000 1.151 235 T CA -0.780 61.407 62.100 0.145 0.000 1.024 235 T CB 1.682 70.608 68.868 0.097 0.000 1.140 235 T HN 0.657 nan 8.240 nan 0.000 0.473 236 T N 0.003 114.657 114.554 0.166 0.000 2.882 236 T HA 0.408 4.758 4.350 -0.001 0.000 0.287 236 T C 1.277 176.012 174.700 0.059 0.000 0.992 236 T CA -0.956 61.196 62.100 0.085 0.000 1.076 236 T CB 1.873 70.752 68.868 0.018 0.000 0.961 236 T HN 0.844 nan 8.240 nan 0.000 0.490 237 K N 2.018 122.443 120.400 0.042 0.000 2.052 237 K HA -0.300 4.019 4.320 -0.001 0.000 0.215 237 K C 1.718 178.336 176.600 0.031 0.000 1.053 237 K CA 2.641 58.952 56.287 0.040 0.000 0.934 237 K CB -0.247 32.270 32.500 0.029 0.000 0.717 237 K HN 0.873 nan 8.250 nan 0.000 0.450 238 N N -1.525 117.186 118.700 0.019 0.000 2.388 238 N HA 0.133 4.873 4.740 -0.001 0.000 0.176 238 N C 0.489 176.010 175.510 0.018 0.000 1.062 238 N CA 0.538 53.598 53.050 0.016 0.000 0.895 238 N CB 0.953 39.444 38.487 0.008 0.000 1.018 238 N HN 0.354 nan 8.380 nan 0.000 0.456 239 G N 0.000 108.812 108.800 0.020 0.000 5.446 239 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 239 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 239 G CA 0.000 45.114 45.100 0.024 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925