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 3otb_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKFEYVRDFE ADDTCLAHCW VVVRLDGRNF HRFAEKHNFA KPNDSRALQL DATA SEQUENCE MTKCAQTVME ELEDIVIAYG QSDEYSFVFK RKTNWFKRRA SKFMTHVASQ DATA SEQUENCE FASSYVFYWR DYFEDQPLLY PPGFDGRVVV YPSNQTLKDY LSWRQADCHI DATA SEQUENCE NNLYNTVFWA LIQQSGLTPV QAQGRLQGTL AADKNEILFS EFNINYNNEL DATA SEQUENCE PMYRKGTVLI WQXXXXXXXX XXXXXXXXXX XXXXXXXXXT KPVPLHCDII DATA SEQUENCE GDAFWKEHPE ILDE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.627 174.600 0.044 0.000 1.055 4 S CA 0.000 58.240 58.200 0.067 0.000 1.107 4 S CB 0.000 63.253 63.200 0.089 0.000 0.593 5 K N -0.796 119.607 120.400 0.004 0.000 3.548 5 K HA -0.090 4.228 4.320 -0.004 0.000 0.296 5 K C 0.068 176.528 176.600 -0.233 0.000 1.324 5 K CA 1.763 57.953 56.287 -0.161 0.000 0.976 5 K CB -1.548 30.773 32.500 -0.298 0.000 1.294 5 K HN 0.453 nan 8.250 nan 0.000 0.464 6 F N -1.505 118.550 119.950 0.175 0.000 2.885 6 F HA 0.225 4.751 4.527 -0.001 0.000 0.389 6 F C 1.519 177.355 175.800 0.060 0.000 0.904 6 F CA 0.025 58.123 58.000 0.164 0.000 1.047 6 F CB 0.288 39.322 39.000 0.055 0.000 1.113 6 F HN 0.042 nan 8.300 nan 0.000 0.579 7 E N 0.456 120.815 120.200 0.266 0.000 2.463 7 E HA -0.216 4.132 4.350 -0.004 0.000 0.201 7 E C 1.962 178.636 176.600 0.122 0.000 1.045 7 E CA 1.398 57.879 56.400 0.135 0.000 0.872 7 E CB -0.183 29.589 29.700 0.120 0.000 0.797 7 E HN 0.645 nan 8.360 nan 0.000 0.538 8 Y N -1.243 119.137 120.300 0.134 0.000 2.274 8 Y HA -0.179 4.369 4.550 -0.004 0.000 0.290 8 Y C 1.979 178.027 175.900 0.247 0.000 1.145 8 Y CA 0.884 59.081 58.100 0.160 0.000 1.203 8 Y CB -1.002 37.551 38.460 0.155 0.000 0.984 8 Y HN 0.012 nan 8.280 nan 0.000 0.533 9 V N 0.104 119.574 119.914 -0.740 0.000 2.688 9 V HA -0.271 3.846 4.120 -0.004 0.000 0.256 9 V C 2.464 178.500 176.094 -0.097 0.000 1.084 9 V CA 2.093 64.017 62.300 -0.626 0.000 1.103 9 V CB -1.091 30.307 31.823 -0.708 0.000 0.688 9 V HN 0.560 nan 8.190 nan 0.000 0.480 10 R N 0.336 120.828 120.500 -0.013 0.000 2.148 10 R HA -0.150 4.188 4.340 -0.004 0.000 0.227 10 R C 1.854 178.234 176.300 0.134 0.000 1.103 10 R CA 1.626 57.754 56.100 0.047 0.000 0.983 10 R CB -0.380 29.940 30.300 0.034 0.000 0.874 10 R HN 0.562 nan 8.270 nan 0.000 0.451 11 D N 0.167 120.694 120.400 0.212 0.000 2.221 11 D HA -0.174 4.463 4.640 -0.004 0.000 0.204 11 D C 1.215 177.571 176.300 0.093 0.000 0.982 11 D CA 1.117 55.199 54.000 0.137 0.000 0.857 11 D CB -0.242 40.611 40.800 0.088 0.000 0.934 11 D HN 0.331 nan 8.370 nan 0.000 0.475 12 F N 1.092 121.030 119.950 -0.020 0.000 2.771 12 F HA 0.019 4.543 4.527 -0.005 0.000 0.299 12 F C 0.900 176.684 175.800 -0.028 0.000 1.177 12 F CA 0.142 58.130 58.000 -0.019 0.000 1.450 12 F CB -0.215 38.767 39.000 -0.030 0.000 1.114 12 F HN -0.266 nan 8.300 nan 0.000 0.587 13 E N 1.765 122.045 120.200 0.134 0.000 2.104 13 E HA 0.315 4.662 4.350 -0.004 0.000 0.278 13 E C 0.154 176.767 176.600 0.021 0.000 1.127 13 E CA -0.539 55.896 56.400 0.058 0.000 0.897 13 E CB 0.731 30.449 29.700 0.031 0.000 1.043 13 E HN 0.171 nan 8.360 nan 0.000 0.410 14 A N 3.913 126.740 122.820 0.012 0.000 2.407 14 A HA 0.036 4.353 4.320 -0.004 0.000 0.248 14 A C 0.109 177.680 177.584 -0.022 0.000 1.082 14 A CA -0.455 51.575 52.037 -0.010 0.000 0.785 14 A CB 0.410 19.404 19.000 -0.011 0.000 1.020 14 A HN 0.691 nan 8.150 nan 0.000 0.489 15 D N -0.181 120.202 120.400 -0.028 0.000 2.382 15 D HA 0.293 4.931 4.640 -0.004 0.000 0.240 15 D C -0.086 176.187 176.300 -0.044 0.000 1.146 15 D CA 0.809 54.789 54.000 -0.033 0.000 0.897 15 D CB 0.594 41.374 40.800 -0.033 0.000 1.197 15 D HN 0.533 nan 8.370 nan 0.000 0.432 16 D N -0.290 120.078 120.400 -0.053 0.000 2.740 16 D HA 0.080 4.717 4.640 -0.004 0.000 0.305 16 D C -0.641 175.605 176.300 -0.089 0.000 1.583 16 D CA -0.403 53.554 54.000 -0.070 0.000 0.790 16 D CB -0.650 40.105 40.800 -0.074 0.000 1.187 16 D HN 0.178 nan 8.370 nan 0.000 0.447 17 T N 0.775 115.284 114.554 -0.076 0.000 2.934 17 T HA 0.130 4.477 4.350 -0.004 0.000 0.306 17 T C 0.480 175.111 174.700 -0.115 0.000 1.042 17 T CA 0.019 62.067 62.100 -0.086 0.000 1.145 17 T CB 0.524 69.358 68.868 -0.057 0.000 0.982 17 T HN 0.330 nan 8.240 nan 0.000 0.544 18 C N 3.702 122.906 119.300 -0.160 0.000 2.466 18 C HA 0.362 4.819 4.460 -0.004 0.000 0.379 18 C C 0.778 175.696 174.990 -0.119 0.000 1.251 18 C CA -0.974 57.940 59.018 -0.174 0.000 2.263 18 C CB -0.070 27.505 27.740 -0.275 0.000 2.511 18 C HN 0.787 nan 8.230 nan 0.000 0.573 19 L N 3.934 125.095 121.223 -0.103 0.000 2.615 19 L HA 0.275 4.612 4.340 -0.004 0.000 0.271 19 L C 0.932 177.771 176.870 -0.051 0.000 1.183 19 L CA 0.488 55.283 54.840 -0.075 0.000 0.933 19 L CB -0.522 41.493 42.059 -0.073 0.000 1.199 19 L HN 0.882 nan 8.230 nan 0.000 0.487 20 A N 4.327 127.131 122.820 -0.027 0.000 2.614 20 A HA 0.034 4.351 4.320 -0.004 0.000 0.231 20 A C 0.726 178.376 177.584 0.110 0.000 1.076 20 A CA 0.560 52.626 52.037 0.048 0.000 0.767 20 A CB -0.483 18.540 19.000 0.037 0.000 1.012 20 A HN 1.012 nan 8.150 nan 0.000 0.512 21 H N -2.448 116.555 119.070 -0.110 0.000 2.741 21 H HA -0.174 4.380 4.556 -0.005 0.000 0.305 21 H C -0.180 175.018 175.328 -0.216 0.000 1.169 21 H CA 0.495 56.448 56.048 -0.159 0.000 1.144 21 H CB -2.285 27.408 29.762 -0.116 0.000 1.397 21 H HN 0.711 nan 8.280 nan 0.000 0.409 22 C N -0.663 118.569 119.300 -0.114 0.000 2.712 22 C HA 0.389 4.846 4.460 -0.004 0.000 0.308 22 C C 0.252 175.157 174.990 -0.141 0.000 1.201 22 C CA -1.104 57.834 59.018 -0.134 0.000 1.554 22 C CB 0.786 28.500 27.740 -0.043 0.000 2.117 22 C HN 0.605 nan 8.230 nan 0.000 0.480 23 W N 2.265 123.633 121.300 0.114 0.000 2.303 23 W HA 0.471 5.128 4.660 -0.004 0.000 0.318 23 W C -0.086 176.509 176.519 0.126 0.000 1.362 23 W CA -0.302 57.140 57.345 0.161 0.000 1.234 23 W CB 0.429 30.014 29.460 0.209 0.000 1.248 23 W HN 0.313 nan 8.180 nan 0.000 0.546 24 V N 4.963 125.103 119.914 0.377 0.000 2.539 24 V HA 0.506 4.623 4.120 -0.004 0.000 0.292 24 V C -0.139 176.181 176.094 0.377 0.000 1.045 24 V CA -0.988 61.420 62.300 0.180 0.000 0.945 24 V CB 1.447 33.211 31.823 -0.097 0.000 0.993 24 V HN 0.244 nan 8.190 nan 0.000 0.464 25 V N 4.570 124.639 119.914 0.259 0.000 2.623 25 V HA 0.426 4.544 4.120 -0.004 0.000 0.304 25 V C -0.551 175.721 176.094 0.297 0.000 1.054 25 V CA -0.547 61.953 62.300 0.333 0.000 0.882 25 V CB 2.209 34.128 31.823 0.159 0.000 1.002 25 V HN 0.597 nan 8.190 nan 0.000 0.424 26 V N 5.333 125.539 119.914 0.486 0.000 2.370 26 V HA 0.563 4.681 4.120 -0.004 0.000 0.283 26 V C 0.044 176.403 176.094 0.443 0.000 1.023 26 V CA -0.644 61.913 62.300 0.429 0.000 0.857 26 V CB 1.647 33.791 31.823 0.535 0.000 0.985 26 V HN 0.851 nan 8.190 nan 0.000 0.443 27 R N 4.825 125.508 120.500 0.304 0.000 2.360 27 R HA 0.633 4.970 4.340 -0.004 0.000 0.318 27 R C -1.418 174.997 176.300 0.192 0.000 0.950 27 R CA -0.545 55.721 56.100 0.277 0.000 0.837 27 R CB 1.080 31.551 30.300 0.285 0.000 1.165 27 R HN 0.719 nan 8.270 nan 0.000 0.458 28 L N 3.413 124.735 121.223 0.165 0.000 2.325 28 L HA 0.430 4.767 4.340 -0.004 0.000 0.279 28 L C -0.573 176.290 176.870 -0.012 0.000 1.054 28 L CA -0.228 54.640 54.840 0.046 0.000 0.804 28 L CB 1.552 43.550 42.059 -0.102 0.000 1.200 28 L HN 0.694 nan 8.230 nan 0.000 0.436 29 D N 2.755 123.128 120.400 -0.044 0.000 2.764 29 D HA 0.183 4.820 4.640 -0.004 0.000 0.227 29 D C -0.214 175.876 176.300 -0.349 0.000 1.347 29 D CA -0.415 53.489 54.000 -0.159 0.000 0.953 29 D CB 1.973 42.709 40.800 -0.108 0.000 1.476 29 D HN 0.608 nan 8.370 nan 0.000 0.585 30 G N 2.962 111.293 108.800 -0.782 0.000 2.287 30 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.235 30 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.235 30 G C 0.362 174.799 174.900 -0.771 0.000 1.258 30 G CA -0.129 44.064 45.100 -1.511 0.000 0.884 30 G HN 0.548 nan 8.290 nan 0.000 0.518 31 R N 2.020 122.172 120.500 -0.580 0.000 2.441 31 R HA 0.094 4.431 4.340 -0.004 0.000 0.284 31 R C 1.213 177.461 176.300 -0.087 0.000 1.070 31 R CA -0.068 55.885 56.100 -0.245 0.000 1.047 31 R CB 0.016 30.204 30.300 -0.186 0.000 1.016 31 R HN 0.859 nan 8.270 nan 0.000 0.477 32 N N 2.340 121.036 118.700 -0.007 0.000 2.654 32 N HA -0.256 4.481 4.740 -0.004 0.000 0.248 32 N C 0.087 175.719 175.510 0.204 0.000 1.116 32 N CA 0.201 53.304 53.050 0.088 0.000 0.730 32 N CB -0.327 38.196 38.487 0.060 0.000 1.040 32 N HN 0.538 nan 8.380 nan 0.000 0.548 33 F N 0.189 120.089 119.950 -0.082 0.000 2.307 33 F HA -0.141 4.384 4.527 -0.004 0.000 0.301 33 F C 2.272 178.085 175.800 0.023 0.000 1.076 33 F CA 1.753 59.717 58.000 -0.059 0.000 1.383 33 F CB -0.659 38.246 39.000 -0.158 0.000 1.055 33 F HN 0.383 nan 8.300 nan 0.000 0.526 34 H N 0.158 119.307 119.070 0.132 0.000 2.319 34 H HA -0.167 4.386 4.556 -0.004 0.000 0.299 34 H C 2.576 177.931 175.328 0.045 0.000 1.092 34 H CA 2.290 58.381 56.048 0.071 0.000 1.302 34 H CB -0.184 29.623 29.762 0.076 0.000 1.373 34 H HN 0.142 nan 8.280 nan 0.000 0.497 35 R N -0.880 119.671 120.500 0.086 0.000 2.148 35 R HA -0.121 4.217 4.340 -0.004 0.000 0.227 35 R C 1.864 178.194 176.300 0.051 0.000 1.103 35 R CA 1.183 57.315 56.100 0.054 0.000 0.983 35 R CB -0.397 30.003 30.300 0.168 0.000 0.874 35 R HN 0.406 nan 8.270 nan 0.000 0.451 36 F N 1.105 120.959 119.950 -0.160 0.000 2.098 36 F HA 0.011 4.536 4.527 -0.004 0.000 0.294 36 F C 2.203 177.724 175.800 -0.467 0.000 1.107 36 F CA 1.447 59.254 58.000 -0.322 0.000 1.234 36 F CB -0.586 38.003 39.000 -0.686 0.000 1.002 36 F HN 0.066 nan 8.300 nan 0.000 0.472 37 A N -0.201 122.187 122.820 -0.720 0.000 1.978 37 A HA -0.256 4.062 4.320 -0.004 0.000 0.220 37 A C 2.069 179.510 177.584 -0.239 0.000 1.170 37 A CA 1.933 53.364 52.037 -1.011 0.000 0.636 37 A CB -1.018 17.462 19.000 -0.866 0.000 0.810 37 A HN 0.562 nan 8.150 nan 0.000 0.448 38 E N 0.247 120.313 120.200 -0.223 0.000 2.005 38 E HA -0.194 4.153 4.350 -0.004 0.000 0.198 38 E C 1.799 178.365 176.600 -0.057 0.000 1.010 38 E CA 1.653 57.980 56.400 -0.123 0.000 0.825 38 E CB -0.102 29.515 29.700 -0.139 0.000 0.769 38 E HN 0.388 nan 8.360 nan 0.000 0.456 39 K N -0.356 120.002 120.400 -0.069 0.000 2.360 39 K HA -0.151 4.166 4.320 -0.004 0.000 0.201 39 K C 0.917 177.428 176.600 -0.148 0.000 1.046 39 K CA 1.066 57.292 56.287 -0.102 0.000 0.940 39 K CB -0.186 32.222 32.500 -0.152 0.000 0.748 39 K HN 0.381 nan 8.250 nan 0.000 0.465 40 H N 0.292 119.257 119.070 -0.176 0.000 2.581 40 H HA 0.187 4.740 4.556 -0.004 0.000 0.275 40 H C -0.614 174.813 175.328 0.165 0.000 1.126 40 H CA -0.791 55.249 56.048 -0.013 0.000 1.097 40 H CB -0.011 29.729 29.762 -0.037 0.000 1.626 40 H HN 0.107 nan 8.280 nan 0.000 0.565 41 N N 1.214 120.031 118.700 0.195 0.000 2.629 41 N HA -0.217 4.520 4.740 -0.004 0.000 0.278 41 N C -1.070 174.550 175.510 0.184 0.000 1.102 41 N CA 0.640 53.767 53.050 0.128 0.000 0.759 41 N CB -1.332 37.172 38.487 0.028 0.000 0.911 41 N HN 0.193 nan 8.380 nan 0.000 0.553 42 F N 0.659 120.596 119.950 -0.022 0.000 2.375 42 F HA 0.456 4.980 4.527 -0.004 0.000 0.333 42 F C 1.296 177.039 175.800 -0.094 0.000 1.104 42 F CA -0.934 57.068 58.000 0.003 0.000 1.149 42 F CB 0.767 39.782 39.000 0.025 0.000 1.190 42 F HN 0.334 nan 8.300 nan 0.000 0.533 43 A N 3.217 126.044 122.820 0.011 0.000 2.366 43 A HA 0.537 4.855 4.320 -0.004 0.000 0.272 43 A C -0.332 177.161 177.584 -0.152 0.000 1.135 43 A CA -0.661 51.314 52.037 -0.103 0.000 0.804 43 A CB 0.021 18.950 19.000 -0.120 0.000 1.064 43 A HN 0.665 nan 8.150 nan 0.000 0.499 44 K N 3.389 123.600 120.400 -0.316 0.000 2.156 44 K HA 0.443 4.760 4.320 -0.004 0.000 0.271 44 K C -1.892 174.545 176.600 -0.270 0.000 0.995 44 K CA -1.666 54.333 56.287 -0.479 0.000 0.890 44 K CB 1.232 32.935 32.500 -1.329 0.000 1.073 44 K HN 0.460 nan 8.250 nan 0.000 0.454 45 P HA 0.024 nan 4.420 nan 0.000 0.251 45 P C -0.828 176.411 177.300 -0.101 0.000 1.223 45 P CA 0.384 63.505 63.100 0.035 0.000 0.796 45 P CB 0.626 32.469 31.700 0.238 0.000 1.068 46 N N 0.400 118.919 118.700 -0.301 0.000 2.262 46 N HA 0.191 4.929 4.740 -0.004 0.000 0.295 46 N C -1.319 174.010 175.510 -0.301 0.000 1.161 46 N CA -0.281 52.467 53.050 -0.504 0.000 0.767 46 N CB 2.087 39.612 38.487 -1.603 0.000 1.499 46 N HN -0.118 nan 8.380 nan 0.000 0.476 47 D N 0.630 120.947 120.400 -0.137 0.000 2.363 47 D HA 0.184 4.822 4.640 -0.004 0.000 0.258 47 D C 0.336 176.613 176.300 -0.038 0.000 1.259 47 D CA -0.278 53.678 54.000 -0.073 0.000 0.921 47 D CB 0.800 41.587 40.800 -0.022 0.000 1.201 47 D HN 0.307 nan 8.370 nan 0.000 0.524 48 S N 2.243 117.952 115.700 0.014 0.000 2.422 48 S HA -0.293 4.175 4.470 -0.004 0.000 0.241 48 S C 1.827 176.402 174.600 -0.042 0.000 1.076 48 S CA 1.478 59.711 58.200 0.055 0.000 1.066 48 S CB 0.087 63.309 63.200 0.035 0.000 0.890 48 S HN 0.573 nan 8.310 nan 0.000 0.465 49 R N 0.920 121.275 120.500 -0.242 0.000 2.075 49 R HA -0.050 4.287 4.340 -0.004 0.000 0.230 49 R C 2.726 178.938 176.300 -0.147 0.000 1.140 49 R CA 1.356 57.172 56.100 -0.475 0.000 0.928 49 R CB -0.786 28.654 30.300 -1.432 0.000 0.834 49 R HN 0.420 nan 8.270 nan 0.000 0.429 50 A N 1.677 124.552 122.820 0.091 0.000 1.859 50 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 50 A C 2.286 180.113 177.584 0.405 0.000 1.209 50 A CA 1.684 54.057 52.037 0.560 0.000 0.639 50 A CB -1.036 18.432 19.000 0.779 0.000 0.835 50 A HN 0.255 nan 8.150 nan 0.000 0.450 51 L N -0.999 120.397 121.223 0.288 0.000 2.089 51 L HA -0.322 4.015 4.340 -0.004 0.000 0.213 51 L C 2.921 179.892 176.870 0.170 0.000 1.079 51 L CA 2.036 57.023 54.840 0.245 0.000 0.758 51 L CB -0.532 41.649 42.059 0.203 0.000 0.891 51 L HN 0.571 nan 8.230 nan 0.000 0.433 52 Q N -1.079 118.748 119.800 0.046 0.000 2.269 52 Q HA -0.153 4.184 4.340 -0.004 0.000 0.201 52 Q C 2.116 177.799 176.000 -0.528 0.000 0.946 52 Q CA 0.657 56.392 55.803 -0.113 0.000 0.877 52 Q CB -0.033 28.706 28.738 0.002 0.000 0.963 52 Q HN 0.343 nan 8.270 nan 0.000 0.472 53 L N 0.315 121.198 121.223 -0.567 0.000 2.027 53 L HA -0.132 4.205 4.340 -0.004 0.000 0.206 53 L C 2.015 178.817 176.870 -0.114 0.000 1.074 53 L CA 1.726 56.193 54.840 -0.622 0.000 0.745 53 L CB -0.384 41.629 42.059 -0.077 0.000 0.898 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 M N -0.877 118.858 119.600 0.226 0.000 2.080 54 M HA -0.177 4.300 4.480 -0.004 0.000 0.260 54 M C 2.140 178.509 176.300 0.115 0.000 1.068 54 M CA 2.148 57.694 55.300 0.410 0.000 1.109 54 M CB -1.619 31.373 32.600 0.652 0.000 1.342 54 M HN 0.287 nan 8.290 nan 0.000 0.405 55 T N 0.248 114.871 114.554 0.114 0.000 2.929 55 T HA -0.128 4.219 4.350 -0.004 0.000 0.271 55 T C 1.749 176.331 174.700 -0.196 0.000 1.085 55 T CA 1.316 63.408 62.100 -0.014 0.000 1.125 55 T CB -0.118 68.810 68.868 0.099 0.000 0.874 55 T HN 0.171 nan 8.240 nan 0.000 0.494 56 K N 1.404 121.655 120.400 -0.248 0.000 1.974 56 K HA 0.004 4.321 4.320 -0.004 0.000 0.211 56 K C 2.355 178.744 176.600 -0.352 0.000 1.039 56 K CA 1.418 57.521 56.287 -0.306 0.000 0.947 56 K CB -1.220 31.047 32.500 -0.388 0.000 0.735 56 K HN 0.298 nan 8.250 nan 0.000 0.441 57 C N 0.900 119.947 119.300 -0.421 0.000 2.369 57 C HA -0.233 4.224 4.460 -0.004 0.000 0.273 57 C C 2.738 177.486 174.990 -0.403 0.000 1.172 57 C CA 1.296 59.945 59.018 -0.616 0.000 1.791 57 C CB -1.589 25.276 27.740 -1.459 0.000 2.086 57 C HN 0.650 nan 8.230 nan 0.000 0.459 58 A N -0.119 122.544 122.820 -0.263 0.000 1.927 58 A HA -0.317 4.000 4.320 -0.004 0.000 0.220 58 A C 2.052 179.629 177.584 -0.012 0.000 1.185 58 A CA 2.287 54.292 52.037 -0.053 0.000 0.639 58 A CB -0.671 17.759 19.000 -0.950 0.000 0.820 58 A HN 0.820 nan 8.150 nan 0.000 0.451 59 Q N -1.268 118.435 119.800 -0.162 0.000 2.123 59 Q HA -0.092 4.246 4.340 -0.004 0.000 0.199 59 Q C 2.209 178.137 176.000 -0.120 0.000 0.966 59 Q CA 1.636 57.342 55.803 -0.162 0.000 0.845 59 Q CB -0.427 28.197 28.738 -0.191 0.000 0.907 59 Q HN 0.690 nan 8.270 nan 0.000 0.439 60 T N 0.994 115.464 114.554 -0.140 0.000 2.607 60 T HA -0.187 4.160 4.350 -0.004 0.000 0.267 60 T C 2.062 176.722 174.700 -0.067 0.000 1.049 60 T CA 1.660 63.702 62.100 -0.096 0.000 1.162 60 T CB -0.491 68.313 68.868 -0.108 0.000 0.863 60 T HN 0.050 nan 8.240 nan 0.000 0.424 61 V N 1.806 121.677 119.914 -0.072 0.000 2.231 61 V HA -0.239 3.878 4.120 -0.004 0.000 0.248 61 V C 2.505 178.537 176.094 -0.103 0.000 1.054 61 V CA 2.032 64.262 62.300 -0.116 0.000 1.015 61 V CB -0.669 31.009 31.823 -0.242 0.000 0.638 61 V HN 0.527 nan 8.190 nan 0.000 0.444 62 M N -0.746 118.834 119.600 -0.033 0.000 2.530 62 M HA -0.197 4.281 4.480 -0.004 0.000 0.261 62 M C 1.862 178.241 176.300 0.132 0.000 1.067 62 M CA 1.617 56.922 55.300 0.009 0.000 1.071 62 M CB -0.423 32.112 32.600 -0.108 0.000 1.405 62 M HN 0.505 nan 8.290 nan 0.000 0.478 63 E N -0.462 119.779 120.200 0.068 0.000 2.206 63 E HA -0.037 4.310 4.350 -0.004 0.000 0.195 63 E C 1.865 178.489 176.600 0.039 0.000 0.935 63 E CA 0.166 56.648 56.400 0.136 0.000 0.875 63 E CB 0.209 29.963 29.700 0.089 0.000 0.841 63 E HN 0.347 nan 8.360 nan 0.000 0.477 64 E N 0.823 121.016 120.200 -0.012 0.000 2.208 64 E HA -0.018 4.329 4.350 -0.004 0.000 0.193 64 E C 1.290 177.850 176.600 -0.067 0.000 0.988 64 E CA 0.637 57.017 56.400 -0.034 0.000 0.828 64 E CB 0.172 29.848 29.700 -0.040 0.000 0.763 64 E HN 0.232 nan 8.360 nan 0.000 0.478 65 L N 0.385 121.530 121.223 -0.130 0.000 2.874 65 L HA 0.274 4.611 4.340 -0.004 0.000 0.229 65 L C 0.937 177.530 176.870 -0.460 0.000 1.200 65 L CA -0.721 53.932 54.840 -0.311 0.000 0.976 65 L CB 0.348 42.226 42.059 -0.301 0.000 1.887 65 L HN -0.115 nan 8.230 nan 0.000 0.543 66 E N -1.237 118.444 120.200 -0.865 0.000 2.442 66 E HA 0.184 4.531 4.350 -0.004 0.000 0.261 66 E C -1.028 175.327 176.600 -0.409 0.000 0.935 66 E CA -0.758 55.273 56.400 -0.615 0.000 0.856 66 E CB 0.623 29.891 29.700 -0.721 0.000 1.571 66 E HN 0.486 nan 8.360 nan 0.000 0.431 67 D N 0.291 120.571 120.400 -0.200 0.000 2.901 67 D HA -0.201 4.436 4.640 -0.004 0.000 0.226 67 D C -0.129 176.205 176.300 0.055 0.000 1.175 67 D CA 1.045 55.057 54.000 0.020 0.000 0.720 67 D CB -1.090 39.844 40.800 0.223 0.000 1.069 67 D HN 0.342 nan 8.370 nan 0.000 0.418 68 I N 1.158 121.668 120.570 -0.099 0.000 2.322 68 I HA -0.001 4.167 4.170 -0.004 0.000 0.292 68 I C 1.796 178.072 176.117 0.264 0.000 1.060 68 I CA -0.375 60.849 61.300 -0.126 0.000 1.309 68 I CB 1.336 39.190 38.000 -0.243 0.000 1.415 68 I HN -0.188 nan 8.210 nan 0.000 0.492 69 V N 5.581 125.663 119.914 0.281 0.000 3.649 69 V HA 0.406 4.523 4.120 -0.004 0.000 0.275 69 V C 0.481 176.749 176.094 0.289 0.000 1.281 69 V CA 0.308 62.823 62.300 0.359 0.000 1.143 69 V CB -0.321 31.697 31.823 0.325 0.000 0.892 69 V HN 0.707 nan 8.190 nan 0.000 0.441 70 I N -0.777 119.916 120.570 0.204 0.000 2.614 70 I HA 0.623 4.790 4.170 -0.004 0.000 0.300 70 I C -1.558 174.625 176.117 0.111 0.000 1.825 70 I CA -0.038 61.338 61.300 0.127 0.000 0.951 70 I CB 1.519 39.613 38.000 0.158 0.000 1.487 70 I HN 0.220 nan 8.210 nan 0.000 0.581 71 A N 4.122 126.977 122.820 0.059 0.000 2.556 71 A HA 0.864 5.181 4.320 -0.004 0.000 0.294 71 A C -2.359 175.269 177.584 0.073 0.000 1.091 71 A CA -0.390 51.659 52.037 0.019 0.000 0.704 71 A CB 1.792 20.758 19.000 -0.057 0.000 1.300 71 A HN 0.896 nan 8.150 nan 0.000 0.406 72 Y N 0.016 120.223 120.300 -0.154 0.000 2.441 72 Y HA 0.598 5.146 4.550 -0.005 0.000 0.334 72 Y C -0.021 175.393 175.900 -0.810 0.000 1.061 72 Y CA 0.043 57.953 58.100 -0.316 0.000 1.032 72 Y CB 1.730 40.058 38.460 -0.221 0.000 1.266 72 Y HN 1.156 nan 8.280 nan 0.000 0.441 73 G N 4.136 111.784 108.800 -1.921 0.000 2.630 73 G HA2 0.624 4.581 3.960 -0.004 0.000 0.296 73 G HA3 0.624 4.581 3.960 -0.004 0.000 0.296 73 G C -1.983 172.167 174.900 -1.250 0.000 1.285 73 G CA -0.721 43.124 45.100 -2.093 0.000 0.958 73 G HN 0.819 nan 8.290 nan 0.000 0.479 74 Q N -0.545 118.868 119.800 -0.645 0.000 2.939 74 Q HA 0.376 4.713 4.340 -0.004 0.000 0.274 74 Q C 0.044 175.980 176.000 -0.107 0.000 0.941 74 Q CA 0.210 55.841 55.803 -0.288 0.000 0.824 74 Q CB 0.477 29.088 28.738 -0.213 0.000 1.779 74 Q HN 1.592 nan 8.270 nan 0.000 0.470 75 S N 0.629 116.329 115.700 -0.000 0.000 3.276 75 S HA -0.277 4.190 4.470 -0.004 0.000 0.600 75 S C 0.282 174.952 174.600 0.116 0.000 2.832 75 S CA 2.026 60.268 58.200 0.070 0.000 4.020 75 S CB -0.820 62.397 63.200 0.029 0.000 0.685 75 S HN 1.058 nan 8.310 nan 0.000 1.252 76 D N 1.991 122.441 120.400 0.082 0.000 2.870 76 D HA 0.243 4.880 4.640 -0.004 0.000 0.241 76 D C 0.309 176.530 176.300 -0.132 0.000 1.234 76 D CA 0.476 54.464 54.000 -0.020 0.000 0.844 76 D CB -0.904 39.776 40.800 -0.199 0.000 1.051 76 D HN 0.772 nan 8.370 nan 0.000 0.469 77 E N -1.485 118.697 120.200 -0.030 0.000 2.433 77 E HA 0.548 4.896 4.350 -0.004 0.000 0.278 77 E C -1.676 174.882 176.600 -0.069 0.000 0.976 77 E CA -1.084 55.284 56.400 -0.053 0.000 0.793 77 E CB 1.365 31.015 29.700 -0.083 0.000 1.311 77 E HN -0.005 nan 8.360 nan 0.000 0.460 78 Y N 0.014 120.219 120.300 -0.159 0.000 2.552 78 Y HA 0.463 5.010 4.550 -0.004 0.000 0.337 78 Y C -1.130 174.617 175.900 -0.255 0.000 1.094 78 Y CA -0.429 57.507 58.100 -0.275 0.000 1.028 78 Y CB 3.063 41.308 38.460 -0.359 0.000 1.321 78 Y HN 0.632 nan 8.280 nan 0.000 0.456 79 S N 3.545 119.150 115.700 -0.160 0.000 2.502 79 S HA 0.682 5.149 4.470 -0.004 0.000 0.304 79 S C -1.563 172.947 174.600 -0.152 0.000 1.097 79 S CA -0.575 57.658 58.200 0.054 0.000 1.045 79 S CB 0.583 63.976 63.200 0.322 0.000 1.019 79 S HN 0.388 nan 8.310 nan 0.000 0.481 80 F N 1.442 121.587 119.950 0.325 0.000 2.482 80 F HA 0.523 5.047 4.527 -0.004 0.000 0.331 80 F C -0.164 175.846 175.800 0.350 0.000 1.115 80 F CA -0.919 57.237 58.000 0.260 0.000 0.955 80 F CB 1.509 40.632 39.000 0.204 0.000 1.136 80 F HN 0.168 nan 8.300 nan 0.000 0.452 81 V N 4.812 124.964 119.914 0.398 0.000 2.293 81 V HA 0.303 4.421 4.120 -0.004 0.000 0.275 81 V C -0.236 176.151 176.094 0.489 0.000 1.021 81 V CA -0.891 61.680 62.300 0.452 0.000 0.815 81 V CB 0.241 32.220 31.823 0.260 0.000 1.025 81 V HN 0.529 nan 8.190 nan 0.000 0.448 82 F N 3.336 123.577 119.950 0.486 0.000 2.418 82 F HA 0.295 4.819 4.527 -0.004 0.000 0.341 82 F C 1.021 177.173 175.800 0.586 0.000 1.120 82 F CA -0.613 57.689 58.000 0.503 0.000 1.232 82 F CB 0.741 40.104 39.000 0.604 0.000 1.175 82 F HN 0.422 nan 8.300 nan 0.000 0.569 83 K N 3.779 124.571 120.400 0.653 0.000 2.472 83 K HA -0.012 4.305 4.320 -0.004 0.000 0.280 83 K C 1.167 177.938 176.600 0.285 0.000 1.028 83 K CA -0.372 56.265 56.287 0.583 0.000 1.045 83 K CB 0.643 33.352 32.500 0.349 0.000 0.902 83 K HN 0.872 nan 8.250 nan 0.000 0.478 84 R N 3.851 124.188 120.500 -0.272 0.000 2.170 84 R HA -0.171 4.166 4.340 -0.004 0.000 0.242 84 R C 0.380 176.512 176.300 -0.279 0.000 1.145 84 R CA 1.635 57.399 56.100 -0.559 0.000 0.984 84 R CB -0.266 29.149 30.300 -1.474 0.000 0.869 84 R HN 0.669 nan 8.270 nan 0.000 0.455 85 K N 1.127 121.407 120.400 -0.199 0.000 2.437 85 K HA 0.078 4.395 4.320 -0.004 0.000 0.198 85 K C 0.258 176.868 176.600 0.017 0.000 1.024 85 K CA 0.142 56.341 56.287 -0.147 0.000 1.148 85 K CB 0.423 32.813 32.500 -0.183 0.000 0.860 85 K HN 0.061 nan 8.250 nan 0.000 0.515 86 T N 1.727 116.355 114.554 0.123 0.000 2.908 86 T HA -0.072 4.276 4.350 -0.004 0.000 0.325 86 T C 0.634 175.482 174.700 0.248 0.000 1.092 86 T CA 0.507 62.765 62.100 0.263 0.000 1.125 86 T CB 0.267 69.424 68.868 0.482 0.000 1.016 86 T HN 0.358 nan 8.240 nan 0.000 0.550 87 N N 2.035 120.911 118.700 0.293 0.000 2.167 87 N HA 0.099 4.836 4.740 -0.004 0.000 0.234 87 N C -1.239 174.464 175.510 0.321 0.000 1.312 87 N CA -0.549 52.645 53.050 0.241 0.000 0.861 87 N CB 0.117 38.691 38.487 0.145 0.000 1.217 87 N HN 0.679 nan 8.380 nan 0.000 0.504 88 W N 1.205 122.649 121.300 0.240 0.000 2.489 88 W HA 0.208 4.865 4.660 -0.003 0.000 0.327 88 W C -0.343 176.383 176.519 0.345 0.000 1.436 88 W CA 0.409 57.865 57.345 0.185 0.000 1.315 88 W CB -0.587 28.974 29.460 0.168 0.000 1.373 88 W HN 0.150 nan 8.180 nan 0.000 0.557 89 F N 4.440 124.240 119.950 -0.250 0.000 2.988 89 F HA -0.392 4.132 4.527 -0.005 0.000 0.287 89 F C 1.309 177.084 175.800 -0.043 0.000 0.781 89 F CA 1.254 59.080 58.000 -0.290 0.000 1.221 89 F CB -1.479 37.161 39.000 -0.600 0.000 1.392 89 F HN 0.489 nan 8.300 nan 0.000 0.425 90 K N -0.657 119.834 120.400 0.152 0.000 3.129 90 K HA -0.267 4.051 4.320 -0.004 0.000 0.273 90 K C 0.738 177.410 176.600 0.120 0.000 1.123 90 K CA 1.246 57.601 56.287 0.114 0.000 0.800 90 K CB -1.682 30.857 32.500 0.066 0.000 1.238 90 K HN 0.750 nan 8.250 nan 0.000 0.492 91 R N -1.214 119.418 120.500 0.221 0.000 3.863 91 R HA -0.208 4.130 4.340 -0.004 0.000 0.313 91 R C -0.280 175.956 176.300 -0.108 0.000 1.202 91 R CA 1.167 57.272 56.100 0.008 0.000 0.852 91 R CB -1.489 28.763 30.300 -0.080 0.000 1.292 91 R HN 0.337 nan 8.270 nan 0.000 0.519 92 R N 0.727 121.265 120.500 0.064 0.000 2.402 92 R HA 0.149 4.486 4.340 -0.004 0.000 0.331 92 R C 1.625 177.885 176.300 -0.066 0.000 1.040 92 R CA 0.428 56.515 56.100 -0.023 0.000 0.980 92 R CB 0.570 30.864 30.300 -0.010 0.000 0.967 92 R HN 0.322 nan 8.270 nan 0.000 0.440 93 A N 2.906 125.624 122.820 -0.169 0.000 1.927 93 A HA -0.299 4.018 4.320 -0.004 0.000 0.220 93 A C 2.228 179.759 177.584 -0.088 0.000 1.185 93 A CA 2.387 54.319 52.037 -0.175 0.000 0.639 93 A CB -0.536 18.368 19.000 -0.160 0.000 0.820 93 A HN 0.821 nan 8.150 nan 0.000 0.451 94 S N -0.417 115.219 115.700 -0.107 0.000 2.383 94 S HA -0.228 4.239 4.470 -0.004 0.000 0.229 94 S C 1.931 176.400 174.600 -0.219 0.000 1.030 94 S CA 1.493 59.613 58.200 -0.133 0.000 1.002 94 S CB -0.297 62.823 63.200 -0.134 0.000 0.829 94 S HN 0.504 nan 8.310 nan 0.000 0.467 95 K N 1.161 121.370 120.400 -0.318 0.000 1.973 95 K HA 0.079 4.396 4.320 -0.004 0.000 0.212 95 K C 1.815 178.141 176.600 -0.457 0.000 1.047 95 K CA 1.368 57.239 56.287 -0.694 0.000 0.937 95 K CB -1.214 30.552 32.500 -1.224 0.000 0.721 95 K HN 0.498 nan 8.250 nan 0.000 0.440 96 F N 2.120 121.818 119.950 -0.419 0.000 2.082 96 F HA -0.334 4.190 4.527 -0.005 0.000 0.298 96 F C 2.589 178.358 175.800 -0.052 0.000 1.091 96 F CA 2.068 59.966 58.000 -0.170 0.000 1.230 96 F CB -0.533 38.289 39.000 -0.296 0.000 0.983 96 F HN 0.145 nan 8.300 nan 0.000 0.485 97 M N -0.629 119.031 119.600 0.100 0.000 2.236 97 M HA -0.042 4.435 4.480 -0.004 0.000 0.266 97 M C 2.055 178.367 176.300 0.020 0.000 1.070 97 M CA 1.914 57.259 55.300 0.074 0.000 1.137 97 M CB -1.250 31.376 32.600 0.043 0.000 1.378 97 M HN 0.122 nan 8.290 nan 0.000 0.426 98 T N -2.089 112.422 114.554 -0.072 0.000 2.904 98 T HA -0.088 4.260 4.350 -0.004 0.000 0.267 98 T C 1.749 176.443 174.700 -0.009 0.000 1.059 98 T CA 1.332 63.384 62.100 -0.080 0.000 1.137 98 T CB -0.717 68.052 68.868 -0.165 0.000 0.879 98 T HN 0.396 nan 8.240 nan 0.000 0.467 99 H N 1.146 120.184 119.070 -0.052 0.000 2.299 99 H HA 0.138 4.691 4.556 -0.004 0.000 0.302 99 H C 2.638 177.982 175.328 0.026 0.000 1.078 99 H CA 1.029 57.078 56.048 0.001 0.000 1.323 99 H CB -0.831 28.970 29.762 0.065 0.000 1.381 99 H HN 0.207 nan 8.280 nan 0.000 0.498 100 V N 1.271 121.291 119.914 0.177 0.000 2.250 100 V HA -0.336 3.781 4.120 -0.004 0.000 0.250 100 V C 2.787 178.883 176.094 0.003 0.000 1.060 100 V CA 2.103 64.409 62.300 0.010 0.000 1.030 100 V CB -1.248 30.562 31.823 -0.022 0.000 0.643 100 V HN 0.531 nan 8.190 nan 0.000 0.445 101 A N 0.563 123.401 122.820 0.030 0.000 1.883 101 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 101 A C 2.567 180.170 177.584 0.032 0.000 1.186 101 A CA 2.866 54.915 52.037 0.019 0.000 0.624 101 A CB -0.922 18.100 19.000 0.037 0.000 0.822 101 A HN 0.729 nan 8.150 nan 0.000 0.444 102 S N -0.719 115.015 115.700 0.056 0.000 2.345 102 S HA -0.272 4.195 4.470 -0.004 0.000 0.220 102 S C 2.086 176.710 174.600 0.040 0.000 1.031 102 S CA 1.661 59.895 58.200 0.056 0.000 0.996 102 S CB -0.657 62.591 63.200 0.080 0.000 0.882 102 S HN 0.515 nan 8.310 nan 0.000 0.445 103 Q N 1.089 120.915 119.800 0.043 0.000 2.029 103 Q HA -0.169 4.169 4.340 -0.004 0.000 0.209 103 Q C 1.804 177.802 176.000 -0.003 0.000 0.999 103 Q CA 2.277 58.084 55.803 0.007 0.000 0.857 103 Q CB -1.191 27.543 28.738 -0.006 0.000 0.926 103 Q HN 0.583 nan 8.270 nan 0.000 0.415 104 F N 0.131 119.984 119.950 -0.163 0.000 2.063 104 F HA -0.268 4.256 4.527 -0.005 0.000 0.298 104 F C 2.085 177.705 175.800 -0.299 0.000 1.109 104 F CA 2.094 59.950 58.000 -0.239 0.000 1.212 104 F CB -0.726 38.065 39.000 -0.348 0.000 0.973 104 F HN 0.225 nan 8.300 nan 0.000 0.480 105 A N -0.772 121.964 122.820 -0.140 0.000 1.972 105 A HA -0.185 4.132 4.320 -0.004 0.000 0.219 105 A C 2.264 179.896 177.584 0.080 0.000 1.169 105 A CA 1.994 53.962 52.037 -0.116 0.000 0.635 105 A CB -1.176 17.831 19.000 0.011 0.000 0.810 105 A HN 0.521 nan 8.150 nan 0.000 0.446 106 S N -1.264 114.468 115.700 0.053 0.000 2.425 106 S HA -0.031 4.436 4.470 -0.004 0.000 0.225 106 S C 1.932 176.606 174.600 0.122 0.000 1.024 106 S CA 1.220 59.467 58.200 0.080 0.000 0.951 106 S CB -0.439 62.770 63.200 0.014 0.000 0.796 106 S HN 0.366 nan 8.310 nan 0.000 0.498 107 S N 0.611 116.361 115.700 0.084 0.000 2.402 107 S HA 0.051 4.519 4.470 -0.004 0.000 0.229 107 S C 1.380 176.194 174.600 0.356 0.000 1.021 107 S CA 0.849 59.179 58.200 0.216 0.000 0.974 107 S CB -0.557 62.676 63.200 0.055 0.000 0.800 107 S HN 0.616 nan 8.310 nan 0.000 0.484 108 Y N 2.440 122.782 120.300 0.070 0.000 2.036 108 Y HA -0.195 4.353 4.550 -0.004 0.000 0.273 108 Y C 2.395 178.524 175.900 0.382 0.000 1.135 108 Y CA 1.345 59.565 58.100 0.201 0.000 1.106 108 Y CB -0.874 37.715 38.460 0.214 0.000 0.976 108 Y HN 0.002 nan 8.280 nan 0.000 0.483 109 V N 0.108 120.270 119.914 0.414 0.000 2.380 109 V HA -0.323 3.794 4.120 -0.004 0.000 0.251 109 V C 2.119 178.405 176.094 0.319 0.000 1.063 109 V CA 1.929 64.411 62.300 0.303 0.000 1.055 109 V CB -1.080 30.887 31.823 0.239 0.000 0.657 109 V HN 0.432 nan 8.190 nan 0.000 0.455 110 F N 0.750 120.777 119.950 0.129 0.000 1.988 110 F HA -0.208 4.317 4.527 -0.004 0.000 0.296 110 F C 1.956 177.746 175.800 -0.017 0.000 1.178 110 F CA 1.724 59.712 58.000 -0.019 0.000 1.174 110 F CB -0.713 38.194 39.000 -0.154 0.000 0.963 110 F HN 0.203 nan 8.300 nan 0.000 0.489 111 Y N 0.330 120.808 120.300 0.297 0.000 2.542 111 Y HA -0.157 4.391 4.550 -0.005 0.000 0.326 111 Y C 1.941 177.986 175.900 0.241 0.000 1.218 111 Y CA 0.287 58.502 58.100 0.190 0.000 1.277 111 Y CB -1.173 37.462 38.460 0.292 0.000 1.064 111 Y HN 0.420 nan 8.280 nan 0.000 0.499 112 W N 1.368 122.750 121.300 0.136 0.000 2.355 112 W HA -0.225 4.432 4.660 -0.004 0.000 0.309 112 W C 1.501 178.132 176.519 0.187 0.000 1.206 112 W CA 1.696 59.095 57.345 0.089 0.000 1.284 112 W CB -0.258 29.198 29.460 -0.006 0.000 1.145 112 W HN 0.135 nan 8.180 nan 0.000 0.502 113 R N 0.307 120.899 120.500 0.154 0.000 2.091 113 R HA -0.190 4.148 4.340 -0.004 0.000 0.238 113 R C 1.635 177.874 176.300 -0.101 0.000 1.136 113 R CA 2.189 58.294 56.100 0.009 0.000 0.959 113 R CB -0.716 29.601 30.300 0.029 0.000 0.856 113 R HN 0.063 nan 8.270 nan 0.000 0.437 114 D N -1.004 119.344 120.400 -0.087 0.000 2.271 114 D HA -0.177 4.461 4.640 -0.004 0.000 0.207 114 D C 0.865 176.805 176.300 -0.600 0.000 0.983 114 D CA 1.371 55.198 54.000 -0.289 0.000 0.878 114 D CB 0.002 40.655 40.800 -0.245 0.000 0.920 114 D HN 0.374 nan 8.370 nan 0.000 0.479 115 Y N -2.272 117.946 120.300 -0.135 0.000 2.526 115 Y HA 0.297 4.844 4.550 -0.004 0.000 0.265 115 Y C 0.489 176.044 175.900 -0.575 0.000 1.092 115 Y CA -0.162 57.778 58.100 -0.268 0.000 1.277 115 Y CB 0.590 38.973 38.460 -0.128 0.000 1.228 115 Y HN -0.169 nan 8.280 nan 0.000 0.507 116 F N 1.142 120.757 119.950 -0.558 0.000 2.597 116 F HA 0.219 4.743 4.527 -0.004 0.000 0.336 116 F C 1.215 176.771 175.800 -0.406 0.000 1.432 116 F CA -0.781 56.838 58.000 -0.635 0.000 1.120 116 F CB 0.129 38.378 39.000 -1.252 0.000 1.253 116 F HN 0.064 nan 8.300 nan 0.000 0.546 117 E N -0.408 119.692 120.200 -0.167 0.000 2.097 117 E HA -0.238 4.109 4.350 -0.004 0.000 0.196 117 E C 0.580 177.161 176.600 -0.031 0.000 1.000 117 E CA 2.079 58.423 56.400 -0.093 0.000 0.804 117 E CB -0.132 29.496 29.700 -0.120 0.000 0.740 117 E HN 0.450 nan 8.360 nan 0.000 0.454 118 D N 0.830 121.203 120.400 -0.045 0.000 2.110 118 D HA -0.120 4.518 4.640 -0.004 0.000 0.202 118 D C 0.996 177.326 176.300 0.049 0.000 0.975 118 D CA 0.656 54.648 54.000 -0.013 0.000 0.839 118 D CB -0.404 40.370 40.800 -0.045 0.000 0.996 118 D HN 0.108 nan 8.370 nan 0.000 0.464 119 Q N 2.555 122.412 119.800 0.095 0.000 2.311 119 Q HA 0.111 4.448 4.340 -0.004 0.000 0.272 119 Q C -2.501 173.722 176.000 0.371 0.000 1.012 119 Q CA -1.297 54.627 55.803 0.201 0.000 0.891 119 Q CB 1.008 29.926 28.738 0.300 0.000 1.201 119 Q HN 0.009 nan 8.270 nan 0.000 0.391 120 P HA 0.090 nan 4.420 nan 0.000 0.293 120 P C -1.039 176.240 177.300 -0.036 0.000 1.313 120 P CA -0.631 62.562 63.100 0.156 0.000 0.787 120 P CB 0.814 32.522 31.700 0.013 0.000 0.910 121 L N 5.013 126.121 121.223 -0.191 0.000 2.597 121 L HA -0.021 4.317 4.340 -0.004 0.000 0.271 121 L C 1.232 177.933 176.870 -0.283 0.000 1.157 121 L CA 0.538 54.992 54.840 -0.644 0.000 0.928 121 L CB -0.474 40.887 42.059 -1.163 0.000 1.216 121 L HN 0.357 nan 8.230 nan 0.000 0.481 122 L N 5.844 126.871 121.223 -0.326 0.000 2.093 122 L HA -0.079 4.258 4.340 -0.004 0.000 0.208 122 L C -0.051 176.776 176.870 -0.071 0.000 1.085 122 L CA 0.790 55.456 54.840 -0.291 0.000 0.755 122 L CB -0.467 41.275 42.059 -0.528 0.000 0.904 122 L HN 0.747 nan 8.230 nan 0.000 0.435 123 Y N -3.063 117.292 120.300 0.093 0.000 2.705 123 Y HA 0.615 5.163 4.550 -0.004 0.000 0.332 123 Y C -3.093 172.866 175.900 0.098 0.000 1.221 123 Y CA -4.269 53.881 58.100 0.083 0.000 1.059 123 Y CB -0.738 37.780 38.460 0.097 0.000 1.298 123 Y HN -0.268 nan 8.280 nan 0.000 0.459 124 P HA 0.288 nan 4.420 nan 0.000 0.287 124 P C -2.674 174.643 177.300 0.029 0.000 1.294 124 P CA -0.965 62.236 63.100 0.168 0.000 0.776 124 P CB 1.404 33.166 31.700 0.103 0.000 0.889 125 P HA 0.240 nan 4.420 nan 0.000 0.277 125 P C 0.074 177.345 177.300 -0.048 0.000 1.240 125 P CA 0.080 63.093 63.100 -0.145 0.000 0.798 125 P CB 1.035 32.554 31.700 -0.302 0.000 0.979 126 G N 1.054 109.728 108.800 -0.210 0.000 2.400 126 G HA2 0.645 4.603 3.960 -0.004 0.000 0.333 126 G HA3 0.645 4.603 3.960 -0.004 0.000 0.333 126 G C -1.516 173.190 174.900 -0.323 0.000 1.143 126 G CA -0.546 44.485 45.100 -0.116 0.000 0.914 126 G HN 0.381 nan 8.290 nan 0.000 0.480 127 F N 0.115 119.979 119.950 -0.142 0.000 2.599 127 F HA 0.407 4.931 4.527 -0.004 0.000 0.311 127 F C -0.273 175.455 175.800 -0.119 0.000 1.076 127 F CA -0.882 57.010 58.000 -0.181 0.000 0.937 127 F CB 2.885 41.792 39.000 -0.154 0.000 1.282 127 F HN 0.504 nan 8.300 nan 0.000 0.460 128 D N 0.634 121.065 120.400 0.051 0.000 2.350 128 D HA 0.675 5.312 4.640 -0.004 0.000 0.238 128 D C -0.720 175.607 176.300 0.046 0.000 0.989 128 D CA -0.375 53.641 54.000 0.026 0.000 0.921 128 D CB 2.235 43.026 40.800 -0.016 0.000 1.297 128 D HN 0.700 nan 8.370 nan 0.000 0.490 129 G N -0.016 108.810 108.800 0.044 0.000 2.818 129 G HA2 0.795 4.752 3.960 -0.004 0.000 0.286 129 G HA3 0.795 4.752 3.960 -0.004 0.000 0.286 129 G C -1.070 173.865 174.900 0.058 0.000 1.364 129 G CA -1.088 44.049 45.100 0.063 0.000 0.938 129 G HN 0.840 nan 8.290 nan 0.000 0.490 130 R N -1.917 118.631 120.500 0.079 0.000 2.824 130 R HA 0.507 4.844 4.340 -0.004 0.000 0.267 130 R C -2.270 174.074 176.300 0.073 0.000 1.035 130 R CA -0.785 55.351 56.100 0.060 0.000 0.887 130 R CB 0.869 31.208 30.300 0.065 0.000 1.262 130 R HN 0.526 nan 8.270 nan 0.000 0.487 131 V N 1.388 121.315 119.914 0.022 0.000 2.715 131 V HA 0.736 4.853 4.120 -0.004 0.000 0.310 131 V C -0.625 175.438 176.094 -0.052 0.000 1.054 131 V CA -0.767 61.529 62.300 -0.006 0.000 0.928 131 V CB 1.949 33.727 31.823 -0.075 0.000 1.007 131 V HN 0.567 nan 8.190 nan 0.000 0.437 132 V N 3.668 123.533 119.914 -0.082 0.000 2.711 132 V HA 0.416 4.533 4.120 -0.004 0.000 0.304 132 V C -0.650 175.260 176.094 -0.307 0.000 1.097 132 V CA -0.591 61.582 62.300 -0.212 0.000 0.906 132 V CB 2.291 33.988 31.823 -0.210 0.000 1.015 132 V HN 0.607 nan 8.190 nan 0.000 0.427 133 V N 4.941 124.617 119.914 -0.397 0.000 2.394 133 V HA 0.477 4.594 4.120 -0.004 0.000 0.282 133 V C -1.054 174.747 176.094 -0.488 0.000 1.031 133 V CA -0.606 61.510 62.300 -0.306 0.000 0.881 133 V CB 1.197 32.904 31.823 -0.193 0.000 0.982 133 V HN 0.733 nan 8.190 nan 0.000 0.451 134 Y N 6.719 127.077 120.300 0.096 0.000 2.334 134 Y HA 0.393 4.941 4.550 -0.004 0.000 0.336 134 Y C -1.336 174.667 175.900 0.171 0.000 0.960 134 Y CA -2.322 55.856 58.100 0.130 0.000 1.164 134 Y CB 2.035 40.590 38.460 0.160 0.000 1.155 134 Y HN 0.442 nan 8.280 nan 0.000 0.478 135 P HA -0.068 nan 4.420 nan 0.000 0.223 135 P C -0.079 177.320 177.300 0.164 0.000 1.151 135 P CA 0.865 64.043 63.100 0.130 0.000 0.787 135 P CB 0.693 32.437 31.700 0.073 0.000 0.788 136 S N -1.909 113.943 115.700 0.253 0.000 2.599 136 S HA 0.366 4.833 4.470 -0.004 0.000 0.287 136 S C 0.916 175.712 174.600 0.328 0.000 1.105 136 S CA -0.873 57.469 58.200 0.237 0.000 0.899 136 S CB 1.057 64.338 63.200 0.134 0.000 1.100 136 S HN -0.171 nan 8.310 nan 0.000 0.482 137 N N 0.788 119.663 118.700 0.293 0.000 2.166 137 N HA -0.156 4.581 4.740 -0.004 0.000 0.186 137 N C 1.532 177.005 175.510 -0.062 0.000 1.019 137 N CA 1.376 54.525 53.050 0.166 0.000 0.856 137 N CB -0.456 38.109 38.487 0.130 0.000 0.993 137 N HN 0.706 nan 8.380 nan 0.000 0.426 138 Q N 1.186 120.973 119.800 -0.022 0.000 2.050 138 Q HA -0.100 4.237 4.340 -0.004 0.000 0.202 138 Q C 2.008 177.960 176.000 -0.079 0.000 0.980 138 Q CA 2.261 58.020 55.803 -0.075 0.000 0.840 138 Q CB -0.774 27.947 28.738 -0.028 0.000 0.898 138 Q HN 0.549 nan 8.270 nan 0.000 0.424 139 T N -0.949 113.604 114.554 -0.001 0.000 2.788 139 T HA -0.159 4.188 4.350 -0.004 0.000 0.268 139 T C 1.741 176.332 174.700 -0.183 0.000 1.044 139 T CA 1.215 63.312 62.100 -0.005 0.000 1.139 139 T CB -0.555 68.424 68.868 0.185 0.000 0.867 139 T HN 0.245 nan 8.240 nan 0.000 0.454 140 L N 1.197 122.339 121.223 -0.135 0.000 1.994 140 L HA 0.130 4.467 4.340 -0.004 0.000 0.208 140 L C 2.598 179.310 176.870 -0.263 0.000 1.071 140 L CA 1.907 56.588 54.840 -0.265 0.000 0.745 140 L CB -0.904 40.950 42.059 -0.341 0.000 0.892 140 L HN 0.140 nan 8.230 nan 0.000 0.431 141 K N -0.337 119.861 120.400 -0.337 0.000 2.044 141 K HA -0.242 4.075 4.320 -0.004 0.000 0.210 141 K C 1.753 178.229 176.600 -0.207 0.000 1.049 141 K CA 2.211 58.263 56.287 -0.392 0.000 0.927 141 K CB -0.299 31.873 32.500 -0.547 0.000 0.713 141 K HN 0.429 nan 8.250 nan 0.000 0.443 142 D N -1.192 119.104 120.400 -0.174 0.000 2.149 142 D HA -0.188 4.449 4.640 -0.004 0.000 0.198 142 D C 1.515 177.760 176.300 -0.091 0.000 0.990 142 D CA 1.037 54.969 54.000 -0.114 0.000 0.839 142 D CB -0.153 40.586 40.800 -0.101 0.000 0.948 142 D HN 0.279 nan 8.370 nan 0.000 0.460 143 Y N 1.096 121.233 120.300 -0.272 0.000 2.114 143 Y HA -0.182 4.365 4.550 -0.004 0.000 0.284 143 Y C 1.877 177.752 175.900 -0.040 0.000 1.143 143 Y CA 1.391 59.364 58.100 -0.210 0.000 1.135 143 Y CB -0.503 37.621 38.460 -0.561 0.000 0.980 143 Y HN -0.043 nan 8.280 nan 0.000 0.499 144 L N -0.725 120.352 121.223 -0.243 0.000 1.970 144 L HA -0.296 4.041 4.340 -0.004 0.000 0.212 144 L C 2.571 179.193 176.870 -0.414 0.000 1.071 144 L CA 1.833 56.453 54.840 -0.367 0.000 0.751 144 L CB -0.959 41.023 42.059 -0.127 0.000 0.889 144 L HN 0.151 nan 8.230 nan 0.000 0.432 145 S N -0.963 114.610 115.700 -0.213 0.000 2.380 145 S HA -0.280 4.187 4.470 -0.004 0.000 0.229 145 S C 1.490 176.012 174.600 -0.129 0.000 1.043 145 S CA 1.773 59.882 58.200 -0.152 0.000 1.038 145 S CB -0.622 62.542 63.200 -0.061 0.000 0.872 145 S HN 0.556 nan 8.310 nan 0.000 0.456 146 W N 3.089 124.202 121.300 -0.312 0.000 2.342 146 W HA -0.128 4.530 4.660 -0.005 0.000 0.297 146 W C 2.014 178.352 176.519 -0.302 0.000 1.213 146 W CA 1.149 58.331 57.345 -0.273 0.000 1.251 146 W CB -0.276 29.019 29.460 -0.275 0.000 1.136 146 W HN 0.069 nan 8.180 nan 0.000 0.526 147 R N 0.015 120.179 120.500 -0.561 0.000 2.055 147 R HA -0.130 4.207 4.340 -0.004 0.000 0.228 147 R C 2.148 178.205 176.300 -0.406 0.000 1.143 147 R CA 1.915 57.636 56.100 -0.631 0.000 0.945 147 R CB -1.635 28.279 30.300 -0.643 0.000 0.841 147 R HN 0.443 nan 8.270 nan 0.000 0.429 148 Q N 0.404 119.878 119.800 -0.543 0.000 2.061 148 Q HA -0.125 4.213 4.340 -0.004 0.000 0.204 148 Q C 1.874 177.831 176.000 -0.072 0.000 0.984 148 Q CA 2.136 57.782 55.803 -0.262 0.000 0.846 148 Q CB -0.150 28.378 28.738 -0.349 0.000 0.902 148 Q HN 0.343 nan 8.270 nan 0.000 0.421 149 A N 0.609 123.362 122.820 -0.113 0.000 1.933 149 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 149 A C 1.722 179.299 177.584 -0.011 0.000 1.175 149 A CA 1.882 53.905 52.037 -0.024 0.000 0.628 149 A CB -0.871 18.114 19.000 -0.024 0.000 0.814 149 A HN 0.686 nan 8.150 nan 0.000 0.444 150 D N -0.847 119.463 120.400 -0.150 0.000 2.117 150 D HA -0.179 4.458 4.640 -0.004 0.000 0.197 150 D C 1.902 178.158 176.300 -0.072 0.000 0.987 150 D CA 1.596 55.486 54.000 -0.184 0.000 0.829 150 D CB -0.562 39.982 40.800 -0.426 0.000 0.961 150 D HN 0.365 nan 8.370 nan 0.000 0.460 151 C N 0.269 119.553 119.300 -0.027 0.000 2.413 151 C HA -0.182 4.275 4.460 -0.004 0.000 0.278 151 C C 2.670 177.719 174.990 0.098 0.000 1.224 151 C CA 1.540 60.589 59.018 0.051 0.000 1.732 151 C CB -1.641 26.175 27.740 0.128 0.000 2.050 151 C HN 0.515 nan 8.230 nan 0.000 0.463 152 H N 0.321 119.427 119.070 0.060 0.000 2.422 152 H HA -0.100 4.453 4.556 -0.004 0.000 0.298 152 H C 1.982 177.357 175.328 0.077 0.000 1.098 152 H CA 2.304 58.414 56.048 0.104 0.000 1.315 152 H CB -0.390 29.422 29.762 0.084 0.000 1.382 152 H HN 0.592 nan 8.280 nan 0.000 0.523 153 I N 0.645 121.255 120.570 0.067 0.000 2.761 153 I HA -0.178 3.989 4.170 -0.004 0.000 0.261 153 I C 1.777 177.883 176.117 -0.018 0.000 1.198 153 I CA 0.409 61.718 61.300 0.015 0.000 1.482 153 I CB -0.137 37.896 38.000 0.054 0.000 1.100 153 I HN 0.222 nan 8.210 nan 0.000 0.445 154 N N 0.656 119.352 118.700 -0.006 0.000 2.336 154 N HA -0.088 4.650 4.740 -0.004 0.000 0.177 154 N C 1.618 177.184 175.510 0.092 0.000 1.018 154 N CA 0.806 53.867 53.050 0.019 0.000 0.878 154 N CB -0.352 38.132 38.487 -0.006 0.000 0.997 154 N HN 0.253 nan 8.380 nan 0.000 0.433 155 N N 1.334 120.082 118.700 0.080 0.000 2.142 155 N HA -0.067 4.670 4.740 -0.004 0.000 0.186 155 N C 1.608 177.216 175.510 0.164 0.000 1.023 155 N CA 0.476 53.617 53.050 0.151 0.000 0.852 155 N CB -0.202 38.402 38.487 0.194 0.000 0.998 155 N HN 0.053 nan 8.380 nan 0.000 0.424 156 L N -0.428 120.774 121.223 -0.036 0.000 2.201 156 L HA -0.045 4.292 4.340 -0.004 0.000 0.212 156 L C 1.819 178.631 176.870 -0.097 0.000 1.105 156 L CA 1.410 56.069 54.840 -0.302 0.000 0.775 156 L CB -0.667 40.988 42.059 -0.672 0.000 0.913 156 L HN 0.309 nan 8.230 nan 0.000 0.440 157 Y N -0.609 119.633 120.300 -0.097 0.000 2.269 157 Y HA -0.075 4.472 4.550 -0.004 0.000 0.294 157 Y C 2.334 178.243 175.900 0.016 0.000 1.120 157 Y CA 1.452 59.516 58.100 -0.060 0.000 1.159 157 Y CB -0.015 38.386 38.460 -0.099 0.000 1.024 157 Y HN 0.235 nan 8.280 nan 0.000 0.532 158 N N -0.541 118.319 118.700 0.267 0.000 2.216 158 N HA -0.133 4.604 4.740 -0.004 0.000 0.183 158 N C 1.691 177.373 175.510 0.288 0.000 1.017 158 N CA 1.763 54.998 53.050 0.308 0.000 0.861 158 N CB -0.563 38.155 38.487 0.386 0.000 0.986 158 N HN 0.348 nan 8.380 nan 0.000 0.428 159 T N 1.105 115.789 114.554 0.218 0.000 2.635 159 T HA -0.117 4.231 4.350 -0.004 0.000 0.267 159 T C 1.929 176.671 174.700 0.070 0.000 1.040 159 T CA 1.117 63.330 62.100 0.188 0.000 1.156 159 T CB -0.444 68.579 68.868 0.258 0.000 0.863 159 T HN 0.043 nan 8.240 nan 0.000 0.430 160 V N 0.695 120.606 119.914 -0.004 0.000 3.217 160 V HA 0.093 4.211 4.120 -0.004 0.000 0.264 160 V C 1.676 177.670 176.094 -0.166 0.000 1.135 160 V CA 0.857 63.101 62.300 -0.093 0.000 1.142 160 V CB -0.631 31.152 31.823 -0.067 0.000 0.754 160 V HN 0.514 nan 8.190 nan 0.000 0.484 161 F N -0.600 119.141 119.950 -0.348 0.000 2.270 161 F HA 0.034 4.559 4.527 -0.004 0.000 0.295 161 F C 1.587 177.136 175.800 -0.419 0.000 1.087 161 F CA 1.297 59.001 58.000 -0.494 0.000 1.365 161 F CB -0.194 38.411 39.000 -0.659 0.000 1.056 161 F HN 0.259 nan 8.300 nan 0.000 0.506 162 W N -0.311 120.857 121.300 -0.219 0.000 2.863 162 W HA 0.238 4.895 4.660 -0.005 0.000 0.258 162 W C 2.324 178.646 176.519 -0.329 0.000 1.298 162 W CA 0.711 57.887 57.345 -0.282 0.000 1.451 162 W CB -0.267 29.143 29.460 -0.084 0.000 1.107 162 W HN 0.039 nan 8.180 nan 0.000 0.641 163 A N -0.056 122.624 122.820 -0.233 0.000 2.014 163 A HA -0.052 4.265 4.320 -0.004 0.000 0.218 163 A C 1.786 178.974 177.584 -0.661 0.000 1.163 163 A CA 0.914 52.587 52.037 -0.606 0.000 0.652 163 A CB -0.593 17.773 19.000 -1.055 0.000 0.808 163 A HN 0.302 nan 8.150 nan 0.000 0.449 164 L N -0.845 120.143 121.223 -0.392 0.000 2.341 164 L HA 0.060 4.397 4.340 -0.004 0.000 0.214 164 L C 2.059 178.852 176.870 -0.128 0.000 1.115 164 L CA 0.457 55.226 54.840 -0.119 0.000 0.820 164 L CB -0.204 41.793 42.059 -0.104 0.000 0.944 164 L HN 0.370 nan 8.230 nan 0.000 0.452 165 I N -1.249 119.195 120.570 -0.209 0.000 2.556 165 I HA -0.125 4.042 4.170 -0.004 0.000 0.251 165 I C 2.262 178.377 176.117 -0.003 0.000 1.105 165 I CA 0.671 61.897 61.300 -0.123 0.000 1.436 165 I CB -0.049 37.860 38.000 -0.151 0.000 1.139 165 I HN 0.225 nan 8.210 nan 0.000 0.438 166 Q N 0.855 120.666 119.800 0.018 0.000 1.940 166 Q HA -0.118 4.219 4.340 -0.004 0.000 0.200 166 Q C 1.977 177.986 176.000 0.015 0.000 0.977 166 Q CA 1.011 56.826 55.803 0.021 0.000 0.841 166 Q CB -0.226 28.519 28.738 0.012 0.000 0.901 166 Q HN 0.380 nan 8.270 nan 0.000 0.446 167 Q N -0.001 119.795 119.800 -0.008 0.000 2.541 167 Q HA 0.007 4.345 4.340 -0.004 0.000 0.215 167 Q C 1.140 177.275 176.000 0.224 0.000 0.977 167 Q CA 0.698 56.548 55.803 0.080 0.000 0.934 167 Q CB 0.262 29.041 28.738 0.068 0.000 0.988 167 Q HN 0.066 nan 8.270 nan 0.000 0.521 168 S N -1.507 114.311 115.700 0.195 0.000 2.632 168 S HA 0.247 4.715 4.470 -0.004 0.000 0.237 168 S C 0.676 175.336 174.600 0.099 0.000 1.037 168 S CA 0.346 58.690 58.200 0.239 0.000 1.009 168 S CB 0.937 64.370 63.200 0.388 0.000 0.974 168 S HN 0.521 nan 8.310 nan 0.000 0.544 169 G N 2.059 110.894 108.800 0.058 0.000 2.338 169 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.296 169 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.296 169 G C -0.596 174.313 174.900 0.015 0.000 1.040 169 G CA 0.130 45.249 45.100 0.031 0.000 1.004 169 G HN 0.339 nan 8.290 nan 0.000 0.509 170 L N 0.763 121.981 121.223 -0.007 0.000 2.346 170 L HA 0.696 5.033 4.340 -0.004 0.000 0.274 170 L C 1.177 178.017 176.870 -0.051 0.000 1.007 170 L CA -0.147 54.677 54.840 -0.027 0.000 0.818 170 L CB 1.810 43.846 42.059 -0.039 0.000 1.284 170 L HN 0.422 nan 8.230 nan 0.000 0.424 171 T N -0.077 114.460 114.554 -0.027 0.000 2.900 171 T HA 0.228 4.575 4.350 -0.004 0.000 0.307 171 T C -1.942 172.728 174.700 -0.049 0.000 1.065 171 T CA -1.184 60.906 62.100 -0.017 0.000 1.105 171 T CB 0.727 69.601 68.868 0.010 0.000 0.979 171 T HN 0.420 nan 8.240 nan 0.000 0.544 172 P HA -0.160 nan 4.420 nan 0.000 0.214 172 P C 1.859 179.207 177.300 0.081 0.000 1.163 172 P CA 0.750 63.842 63.100 -0.014 0.000 0.889 172 P CB -0.277 31.487 31.700 0.106 0.000 0.790 173 V N -0.516 119.440 119.914 0.071 0.000 2.439 173 V HA -0.366 3.751 4.120 -0.004 0.000 0.253 173 V C 2.036 178.164 176.094 0.057 0.000 1.074 173 V CA 2.080 64.420 62.300 0.067 0.000 1.076 173 V CB -0.915 30.936 31.823 0.046 0.000 0.664 173 V HN 0.173 nan 8.190 nan 0.000 0.461 174 Q N -0.168 119.651 119.800 0.032 0.000 1.984 174 Q HA 0.011 4.349 4.340 -0.004 0.000 0.196 174 Q C 2.492 178.507 176.000 0.025 0.000 0.975 174 Q CA 1.454 57.269 55.803 0.019 0.000 0.827 174 Q CB -0.510 28.227 28.738 -0.001 0.000 0.894 174 Q HN 0.707 nan 8.270 nan 0.000 0.438 175 A N 1.795 124.607 122.820 -0.013 0.000 1.997 175 A HA -0.317 4.000 4.320 -0.004 0.000 0.221 175 A C 2.067 179.723 177.584 0.120 0.000 1.172 175 A CA 2.118 54.138 52.037 -0.028 0.000 0.645 175 A CB -0.745 18.073 19.000 -0.304 0.000 0.813 175 A HN 0.566 nan 8.150 nan 0.000 0.454 176 Q N -1.067 118.860 119.800 0.212 0.000 2.096 176 Q HA 0.041 4.379 4.340 -0.004 0.000 0.197 176 Q C 1.980 178.048 176.000 0.113 0.000 0.964 176 Q CA 1.404 57.330 55.803 0.206 0.000 0.838 176 Q CB -0.753 28.094 28.738 0.182 0.000 0.906 176 Q HN 0.388 nan 8.270 nan 0.000 0.444 177 G N 1.150 109.997 108.800 0.079 0.000 2.443 177 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.219 177 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.219 177 G C 1.670 176.596 174.900 0.043 0.000 1.131 177 G CA 0.737 45.868 45.100 0.052 0.000 0.775 177 G HN 0.318 nan 8.290 nan 0.000 0.547 178 R N 0.191 120.715 120.500 0.040 0.000 2.127 178 R HA 0.257 4.594 4.340 -0.004 0.000 0.217 178 R C 2.133 178.449 176.300 0.026 0.000 1.074 178 R CA 0.780 56.896 56.100 0.027 0.000 0.991 178 R CB -0.636 29.675 30.300 0.019 0.000 0.895 178 R HN 0.356 nan 8.270 nan 0.000 0.450 179 L N 0.461 121.702 121.223 0.031 0.000 2.509 179 L HA 0.174 4.511 4.340 -0.004 0.000 0.222 179 L C 0.326 177.237 176.870 0.069 0.000 1.123 179 L CA 0.061 54.913 54.840 0.019 0.000 0.856 179 L CB -0.078 41.935 42.059 -0.076 0.000 0.985 179 L HN 0.225 nan 8.230 nan 0.000 0.456 180 Q N 0.253 120.099 119.800 0.076 0.000 2.247 180 Q HA 0.130 4.467 4.340 -0.004 0.000 0.288 180 Q C 1.144 177.174 176.000 0.050 0.000 1.079 180 Q CA 0.907 56.752 55.803 0.070 0.000 0.932 180 Q CB 0.356 29.126 28.738 0.053 0.000 1.133 180 Q HN 0.402 nan 8.270 nan 0.000 0.377 181 G N 2.019 110.849 108.800 0.050 0.000 2.175 181 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.244 181 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.244 181 G C 0.272 175.193 174.900 0.036 0.000 0.982 181 G CA 0.169 45.290 45.100 0.036 0.000 0.641 181 G HN 0.697 nan 8.290 nan 0.000 0.527 182 T N 0.112 114.691 114.554 0.043 0.000 2.918 182 T HA 0.684 5.031 4.350 -0.004 0.000 0.302 182 T C 1.049 175.770 174.700 0.036 0.000 1.045 182 T CA -0.317 61.803 62.100 0.034 0.000 1.114 182 T CB 1.936 70.820 68.868 0.027 0.000 0.965 182 T HN 0.469 nan 8.240 nan 0.000 0.540 183 L N 1.527 122.767 121.223 0.028 0.000 2.770 183 L HA 0.566 4.903 4.340 -0.004 0.000 0.229 183 L C 2.281 179.165 176.870 0.024 0.000 1.173 183 L CA -0.989 53.868 54.840 0.028 0.000 0.871 183 L CB -0.226 41.848 42.059 0.025 0.000 1.682 183 L HN 0.827 nan 8.230 nan 0.000 0.523 184 A N 0.110 122.946 122.820 0.026 0.000 1.841 184 A HA -0.098 4.220 4.320 -0.004 0.000 0.214 184 A C 2.233 179.821 177.584 0.007 0.000 1.195 184 A CA 1.761 53.811 52.037 0.020 0.000 0.611 184 A CB -1.120 17.907 19.000 0.045 0.000 0.835 184 A HN 0.812 nan 8.150 nan 0.000 0.443 185 A N -0.563 122.268 122.820 0.019 0.000 2.070 185 A HA -0.128 4.190 4.320 -0.004 0.000 0.220 185 A C 1.682 179.284 177.584 0.029 0.000 1.159 185 A CA 1.980 54.032 52.037 0.024 0.000 0.656 185 A CB -0.639 18.377 19.000 0.027 0.000 0.800 185 A HN 0.520 nan 8.150 nan 0.000 0.453 186 D N -0.306 120.108 120.400 0.024 0.000 2.084 186 D HA -0.097 4.541 4.640 -0.004 0.000 0.196 186 D C 2.108 178.424 176.300 0.026 0.000 0.985 186 D CA 1.479 55.495 54.000 0.027 0.000 0.826 186 D CB -0.020 40.794 40.800 0.023 0.000 0.978 186 D HN 0.456 nan 8.370 nan 0.000 0.456 187 K N 0.143 120.545 120.400 0.004 0.000 2.031 187 K HA -0.070 4.247 4.320 -0.004 0.000 0.205 187 K C 1.917 178.524 176.600 0.011 0.000 1.049 187 K CA 0.652 56.932 56.287 -0.011 0.000 0.939 187 K CB -0.176 32.285 32.500 -0.065 0.000 0.717 187 K HN 0.050 nan 8.250 nan 0.000 0.438 188 N N 1.401 120.094 118.700 -0.012 0.000 2.258 188 N HA -0.211 4.526 4.740 -0.004 0.000 0.187 188 N C 1.652 177.236 175.510 0.123 0.000 1.012 188 N CA 1.386 54.452 53.050 0.025 0.000 0.870 188 N CB 0.192 38.683 38.487 0.006 0.000 0.977 188 N HN 0.198 nan 8.380 nan 0.000 0.434 189 E N 0.554 120.823 120.200 0.115 0.000 2.102 189 E HA 0.143 4.491 4.350 -0.004 0.000 0.190 189 E C 2.068 178.760 176.600 0.153 0.000 0.971 189 E CA 0.296 56.796 56.400 0.166 0.000 0.821 189 E CB -0.289 29.482 29.700 0.117 0.000 0.777 189 E HN 0.289 nan 8.360 nan 0.000 0.460 190 I N 0.522 121.160 120.570 0.112 0.000 2.502 190 I HA -0.277 3.890 4.170 -0.004 0.000 0.258 190 I C 1.820 178.068 176.117 0.219 0.000 1.172 190 I CA 0.730 62.100 61.300 0.116 0.000 1.430 190 I CB -0.023 38.045 38.000 0.114 0.000 1.086 190 I HN 0.233 nan 8.210 nan 0.000 0.440 191 L N -0.903 120.473 121.223 0.256 0.000 2.056 191 L HA -0.174 4.163 4.340 -0.004 0.000 0.202 191 L C 2.411 179.475 176.870 0.322 0.000 1.086 191 L CA 0.999 56.052 54.840 0.355 0.000 0.758 191 L CB -0.746 41.485 42.059 0.286 0.000 0.912 191 L HN 0.123 nan 8.230 nan 0.000 0.446 192 F N 0.722 120.752 119.950 0.132 0.000 2.147 192 F HA -0.291 4.234 4.527 -0.004 0.000 0.301 192 F C 2.335 178.165 175.800 0.049 0.000 1.084 192 F CA 1.984 60.038 58.000 0.091 0.000 1.268 192 F CB -0.215 38.829 39.000 0.074 0.000 1.009 192 F HN -0.020 nan 8.300 nan 0.000 0.486 193 S N -1.374 114.252 115.700 -0.123 0.000 2.492 193 S HA 0.029 4.497 4.470 -0.004 0.000 0.218 193 S C 1.619 176.068 174.600 -0.253 0.000 1.016 193 S CA 0.174 58.207 58.200 -0.279 0.000 0.916 193 S CB 0.107 63.211 63.200 -0.160 0.000 0.791 193 S HN 0.322 nan 8.310 nan 0.000 0.513 194 E N -0.223 119.823 120.200 -0.256 0.000 2.476 194 E HA 0.257 4.604 4.350 -0.004 0.000 0.199 194 E C -0.320 175.623 176.600 -1.096 0.000 1.021 194 E CA 0.363 56.395 56.400 -0.612 0.000 0.907 194 E CB 0.369 29.689 29.700 -0.633 0.000 0.974 194 E HN 0.530 nan 8.360 nan 0.000 0.489 195 F N -0.656 119.281 119.950 -0.021 0.000 3.031 195 F HA 0.250 4.774 4.527 -0.004 0.000 0.365 195 F C 0.692 176.494 175.800 0.002 0.000 1.128 195 F CA -0.438 57.561 58.000 -0.003 0.000 1.068 195 F CB 0.240 39.255 39.000 0.024 0.000 1.280 195 F HN -0.199 nan 8.300 nan 0.000 0.529 196 N N 2.081 120.822 118.700 0.069 0.000 2.735 196 N HA -0.205 4.533 4.740 -0.004 0.000 0.248 196 N C -0.669 174.946 175.510 0.175 0.000 1.083 196 N CA 0.508 53.583 53.050 0.042 0.000 0.703 196 N CB -0.933 37.557 38.487 0.004 0.000 1.005 196 N HN 0.341 nan 8.380 nan 0.000 0.550 197 I N 1.028 121.751 120.570 0.254 0.000 2.330 197 I HA 0.157 4.325 4.170 -0.004 0.000 0.289 197 I C 0.610 176.907 176.117 0.299 0.000 1.001 197 I CA -0.635 60.814 61.300 0.248 0.000 1.193 197 I CB 1.350 39.489 38.000 0.230 0.000 1.345 197 I HN 0.023 nan 8.210 nan 0.000 0.461 198 N N 5.826 124.672 118.700 0.244 0.000 2.521 198 N HA 0.001 4.739 4.740 -0.004 0.000 0.236 198 N C 0.733 176.337 175.510 0.155 0.000 1.067 198 N CA 0.016 53.182 53.050 0.195 0.000 0.939 198 N CB 0.494 39.047 38.487 0.111 0.000 1.201 198 N HN 0.568 nan 8.380 nan 0.000 0.511 199 Y N 5.100 125.451 120.300 0.084 0.000 2.030 199 Y HA -0.316 4.231 4.550 -0.004 0.000 0.272 199 Y C 1.633 177.564 175.900 0.052 0.000 1.185 199 Y CA 2.026 60.167 58.100 0.070 0.000 1.120 199 Y CB -0.192 38.307 38.460 0.066 0.000 0.955 199 Y HN 0.577 nan 8.280 nan 0.000 0.495 200 N N 0.629 119.387 118.700 0.097 0.000 2.580 200 N HA -0.204 4.533 4.740 -0.004 0.000 0.193 200 N C 0.714 176.176 175.510 -0.080 0.000 1.075 200 N CA 1.297 54.350 53.050 0.004 0.000 0.921 200 N CB -0.368 38.154 38.487 0.059 0.000 0.950 200 N HN 0.582 nan 8.380 nan 0.000 0.449 201 N N 0.658 119.307 118.700 -0.085 0.000 2.254 201 N HA 0.010 4.748 4.740 -0.004 0.000 0.190 201 N C 0.150 175.581 175.510 -0.131 0.000 1.107 201 N CA 0.129 53.132 53.050 -0.080 0.000 0.869 201 N CB 0.465 38.935 38.487 -0.028 0.000 0.983 201 N HN 0.203 nan 8.380 nan 0.000 0.487 202 E N 1.052 121.126 120.200 -0.210 0.000 2.438 202 E HA -0.015 4.332 4.350 -0.004 0.000 0.261 202 E C 0.147 176.581 176.600 -0.275 0.000 1.103 202 E CA -0.166 56.099 56.400 -0.225 0.000 0.959 202 E CB 0.875 30.375 29.700 -0.334 0.000 0.958 202 E HN 0.036 nan 8.360 nan 0.000 0.447 203 L N 4.512 125.500 121.223 -0.392 0.000 2.578 203 L HA -0.048 4.289 4.340 -0.004 0.000 0.279 203 L C -1.061 175.524 176.870 -0.476 0.000 1.227 203 L CA -0.166 54.327 54.840 -0.578 0.000 0.900 203 L CB -0.307 41.070 42.059 -1.136 0.000 1.144 203 L HN 0.393 nan 8.230 nan 0.000 0.496 204 P HA -0.190 nan 4.420 nan 0.000 0.236 204 P C 1.067 178.205 177.300 -0.270 0.000 1.172 204 P CA 1.153 64.126 63.100 -0.211 0.000 0.759 204 P CB 0.208 31.850 31.700 -0.097 0.000 0.843 205 M N -2.259 117.009 119.600 -0.553 0.000 2.441 205 M HA 0.043 4.521 4.480 -0.004 0.000 0.244 205 M C 0.712 177.032 176.300 0.033 0.000 1.122 205 M CA 0.520 55.505 55.300 -0.524 0.000 1.041 205 M CB 0.239 32.316 32.600 -0.871 0.000 1.438 205 M HN -0.196 nan 8.290 nan 0.000 0.484 206 Y N 0.282 120.497 120.300 -0.142 0.000 2.522 206 Y HA 0.179 4.726 4.550 -0.004 0.000 0.277 206 Y C 2.099 177.995 175.900 -0.006 0.000 1.104 206 Y CA 0.585 58.649 58.100 -0.060 0.000 1.260 206 Y CB -0.267 38.153 38.460 -0.066 0.000 1.151 206 Y HN 0.366 nan 8.280 nan 0.000 0.539 207 R N -0.854 119.726 120.500 0.133 0.000 2.397 207 R HA 0.260 4.598 4.340 -0.004 0.000 0.241 207 R C 0.695 177.108 176.300 0.189 0.000 0.914 207 R CA 0.208 56.407 56.100 0.165 0.000 1.071 207 R CB 0.274 30.616 30.300 0.069 0.000 1.116 207 R HN -0.133 nan 8.270 nan 0.000 0.524 208 K N 0.299 120.780 120.400 0.134 0.000 2.538 208 K HA 0.247 4.564 4.320 -0.004 0.000 0.215 208 K C 0.731 177.438 176.600 0.178 0.000 1.345 208 K CA 0.701 57.075 56.287 0.146 0.000 0.985 208 K CB 1.603 34.166 32.500 0.106 0.000 1.116 208 K HN 0.327 nan 8.250 nan 0.000 0.582 209 G N 1.155 110.024 108.800 0.116 0.000 2.498 209 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.245 209 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.245 209 G C -0.655 174.248 174.900 0.007 0.000 1.204 209 G CA 0.012 45.100 45.100 -0.020 0.000 0.933 209 G HN 0.090 nan 8.290 nan 0.000 0.574 210 T N -0.435 113.933 114.554 -0.311 0.000 2.952 210 T HA 0.635 4.982 4.350 -0.004 0.000 0.305 210 T C -0.389 174.135 174.700 -0.293 0.000 1.064 210 T CA -0.049 61.951 62.100 -0.167 0.000 1.008 210 T CB 2.264 71.093 68.868 -0.064 0.000 1.078 210 T HN 1.162 nan 8.240 nan 0.000 0.459 211 V N 2.885 122.697 119.914 -0.169 0.000 3.019 211 V HA 0.700 4.817 4.120 -0.004 0.000 0.317 211 V C -0.766 175.262 176.094 -0.109 0.000 1.094 211 V CA -0.975 61.261 62.300 -0.107 0.000 1.000 211 V CB 1.988 33.713 31.823 -0.163 0.000 1.060 211 V HN 0.733 nan 8.190 nan 0.000 0.443 212 L N 3.631 124.804 121.223 -0.083 0.000 2.476 212 L HA 0.636 4.973 4.340 -0.004 0.000 0.269 212 L C -1.132 175.620 176.870 -0.196 0.000 0.965 212 L CA -0.004 54.748 54.840 -0.146 0.000 0.845 212 L CB 1.792 43.774 42.059 -0.128 0.000 1.259 212 L HN 0.483 nan 8.230 nan 0.000 0.403 213 I N 0.023 120.444 120.570 -0.249 0.000 3.074 213 I HA 0.391 4.559 4.170 -0.004 0.000 0.310 213 I C -1.163 174.774 176.117 -0.300 0.000 1.153 213 I CA -0.667 60.491 61.300 -0.238 0.000 0.993 213 I CB 2.359 40.263 38.000 -0.161 0.000 1.237 213 I HN 0.423 nan 8.210 nan 0.000 0.443 214 W N 3.057 124.335 121.300 -0.037 0.000 2.272 214 W HA 0.490 5.148 4.660 -0.004 0.000 0.318 214 W C 0.130 176.631 176.519 -0.031 0.000 1.255 214 W CA 0.006 57.335 57.345 -0.027 0.000 1.200 214 W CB 0.595 30.046 29.460 -0.015 0.000 1.170 214 W HN 0.273 nan 8.180 nan 0.000 0.549 244 K N 0.568 121.117 120.400 0.249 0.000 2.533 244 K HA 0.571 4.889 4.320 -0.004 0.000 0.272 244 K C -3.025 173.531 176.600 -0.074 0.000 0.985 244 K CA -2.411 53.966 56.287 0.149 0.000 0.876 244 K CB 2.570 35.101 32.500 0.051 0.000 1.452 244 K HN 0.480 nan 8.250 nan 0.000 0.439 245 P HA 0.034 nan 4.420 nan 0.000 0.268 245 P C -0.136 176.996 177.300 -0.280 0.000 1.541 245 P CA -0.278 62.501 63.100 -0.535 0.000 1.093 245 P CB -0.035 31.279 31.700 -0.645 0.000 1.551 246 V N 3.074 122.861 119.914 -0.213 0.000 2.455 246 V HA 0.400 4.518 4.120 -0.004 0.000 0.273 246 V C -2.128 173.868 176.094 -0.164 0.000 1.045 246 V CA -2.441 59.772 62.300 -0.145 0.000 0.976 246 V CB 0.575 32.339 31.823 -0.097 0.000 0.993 246 V HN 0.295 nan 8.190 nan 0.000 0.475 247 P HA 0.477 nan 4.420 nan 0.000 0.274 247 P C -0.872 176.252 177.300 -0.293 0.000 1.231 247 P CA -0.258 62.717 63.100 -0.208 0.000 0.790 247 P CB 1.570 33.169 31.700 -0.168 0.000 0.951 248 L N 1.790 122.771 121.223 -0.403 0.000 2.479 248 L HA 0.397 4.734 4.340 -0.004 0.000 0.255 248 L C 0.116 176.637 176.870 -0.581 0.000 1.026 248 L CA -0.706 53.890 54.840 -0.407 0.000 0.842 248 L CB 2.115 44.078 42.059 -0.161 0.000 1.444 248 L HN 0.458 nan 8.230 nan 0.000 0.409 249 H N -0.693 118.354 119.070 -0.038 0.000 2.790 249 H HA 0.261 4.815 4.556 -0.004 0.000 0.232 249 H C -0.332 174.974 175.328 -0.036 0.000 1.313 249 H CA -0.676 55.346 56.048 -0.044 0.000 1.011 249 H CB 0.568 30.300 29.762 -0.050 0.000 2.105 249 H HN 0.625 nan 8.280 nan 0.000 0.580 250 C N -1.496 117.812 119.300 0.013 0.000 2.325 250 C HA 0.526 4.983 4.460 -0.004 0.000 0.370 250 C C 0.632 175.572 174.990 -0.082 0.000 1.217 250 C CA -1.032 57.989 59.018 0.005 0.000 2.254 250 C CB 1.333 29.113 27.740 0.066 0.000 2.282 250 C HN 0.516 nan 8.230 nan 0.000 0.564 251 D N -0.074 120.296 120.400 -0.051 0.000 2.389 251 D HA 0.370 5.008 4.640 -0.004 0.000 0.247 251 D C 0.839 177.001 176.300 -0.230 0.000 1.128 251 D CA -0.334 53.613 54.000 -0.088 0.000 0.884 251 D CB 0.454 41.246 40.800 -0.014 0.000 1.194 251 D HN 0.639 nan 8.370 nan 0.000 0.441 252 I N 0.863 121.248 120.570 -0.308 0.000 4.082 252 I HA 0.225 4.392 4.170 -0.004 0.000 0.337 252 I C 0.963 177.168 176.117 0.146 0.000 1.352 252 I CA -0.312 60.727 61.300 -0.435 0.000 1.097 252 I CB 0.125 37.735 38.000 -0.650 0.000 1.048 252 I HN 0.345 nan 8.210 nan 0.000 0.393 253 I N 2.192 122.806 120.570 0.073 0.000 2.876 253 I HA 0.137 4.304 4.170 -0.004 0.000 0.264 253 I C 1.453 177.677 176.117 0.179 0.000 1.204 253 I CA 0.394 61.763 61.300 0.115 0.000 1.485 253 I CB -0.126 37.879 38.000 0.009 0.000 1.103 253 I HN 0.325 nan 8.210 nan 0.000 0.446 254 G N 0.523 109.437 108.800 0.190 0.000 2.332 254 G HA2 0.117 4.074 3.960 -0.004 0.000 0.310 254 G HA3 0.117 4.074 3.960 -0.004 0.000 0.310 254 G C 0.389 175.481 174.900 0.321 0.000 1.123 254 G CA -0.370 44.847 45.100 0.194 0.000 0.873 254 G HN 0.094 nan 8.290 nan 0.000 0.460 255 D N 2.139 122.701 120.400 0.270 0.000 2.218 255 D HA -0.327 4.311 4.640 -0.004 0.000 0.194 255 D C 2.583 179.043 176.300 0.267 0.000 1.007 255 D CA 1.739 55.914 54.000 0.292 0.000 0.879 255 D CB -0.116 40.774 40.800 0.151 0.000 0.918 255 D HN 0.489 nan 8.370 nan 0.000 0.449 256 A N 1.494 124.414 122.820 0.167 0.000 1.863 256 A HA -0.274 4.043 4.320 -0.004 0.000 0.218 256 A C 2.147 179.756 177.584 0.041 0.000 1.233 256 A CA 2.008 54.096 52.037 0.084 0.000 0.655 256 A CB -1.463 17.578 19.000 0.067 0.000 0.839 256 A HN 0.272 nan 8.150 nan 0.000 0.454 257 F N -0.701 119.201 119.950 -0.081 0.000 2.111 257 F HA -0.299 4.226 4.527 -0.005 0.000 0.300 257 F C 1.917 177.541 175.800 -0.294 0.000 1.088 257 F CA 2.313 60.175 58.000 -0.231 0.000 1.243 257 F CB -0.457 38.296 39.000 -0.412 0.000 0.996 257 F HN 0.448 nan 8.300 nan 0.000 0.483 258 W N 0.490 121.825 121.300 0.059 0.000 2.443 258 W HA 0.026 4.683 4.660 -0.004 0.000 0.296 258 W C 2.376 178.835 176.519 -0.100 0.000 1.202 258 W CA 0.912 58.246 57.345 -0.019 0.000 1.312 258 W CB -0.577 28.944 29.460 0.102 0.000 1.120 258 W HN -0.206 nan 8.180 nan 0.000 0.536 259 K N 0.512 120.973 120.400 0.102 0.000 2.283 259 K HA -0.178 4.140 4.320 -0.004 0.000 0.202 259 K C 1.717 178.242 176.600 -0.126 0.000 1.048 259 K CA 1.384 57.681 56.287 0.017 0.000 0.948 259 K CB -0.165 32.350 32.500 0.025 0.000 0.742 259 K HN 0.270 nan 8.250 nan 0.000 0.458 260 E N 0.326 120.344 120.200 -0.305 0.000 2.230 260 E HA -0.094 4.253 4.350 -0.004 0.000 0.192 260 E C -0.141 175.962 176.600 -0.829 0.000 0.987 260 E CA 0.562 56.616 56.400 -0.577 0.000 0.841 260 E CB 0.405 29.655 29.700 -0.750 0.000 0.783 260 E HN 0.285 nan 8.360 nan 0.000 0.481 261 H N -0.058 118.810 119.070 -0.337 0.000 2.569 261 H HA 0.173 4.726 4.556 -0.004 0.000 0.247 261 H C -2.084 173.186 175.328 -0.097 0.000 1.346 261 H CA -1.767 54.101 56.048 -0.300 0.000 1.502 261 H CB 1.533 30.929 29.762 -0.610 0.000 1.512 261 H HN 0.213 nan 8.280 nan 0.000 0.502 262 P HA -0.034 nan 4.420 nan 0.000 0.245 262 P C 1.177 178.561 177.300 0.139 0.000 1.203 262 P CA 0.408 63.580 63.100 0.121 0.000 0.792 262 P CB 0.664 32.410 31.700 0.077 0.000 0.997 263 E N 0.361 120.635 120.200 0.123 0.000 2.347 263 E HA -0.091 4.256 4.350 -0.004 0.000 0.196 263 E C 1.885 178.586 176.600 0.169 0.000 1.008 263 E CA 0.395 56.871 56.400 0.126 0.000 0.852 263 E CB -1.007 28.755 29.700 0.103 0.000 0.783 263 E HN 0.300 nan 8.360 nan 0.000 0.505 264 I N -0.267 120.422 120.570 0.199 0.000 2.235 264 I HA -0.207 3.961 4.170 -0.004 0.000 0.241 264 I C 1.897 178.182 176.117 0.280 0.000 1.085 264 I CA 0.687 62.133 61.300 0.244 0.000 1.378 264 I CB 0.153 38.309 38.000 0.260 0.000 1.076 264 I HN 0.083 nan 8.210 nan 0.000 0.415 265 L N -0.171 121.226 121.223 0.290 0.000 2.189 265 L HA 0.027 4.364 4.340 -0.004 0.000 0.199 265 L C 0.342 177.440 176.870 0.380 0.000 1.074 265 L CA 1.323 56.354 54.840 0.318 0.000 0.783 265 L CB -0.645 41.531 42.059 0.196 0.000 0.955 265 L HN 0.022 nan 8.230 nan 0.000 0.460 266 D N 0.876 121.427 120.400 0.252 0.000 2.416 266 D HA 0.210 4.848 4.640 -0.004 0.000 0.240 266 D C 0.113 176.513 176.300 0.168 0.000 1.250 266 D CA 0.286 54.401 54.000 0.191 0.000 0.967 266 D CB 0.336 41.217 40.800 0.136 0.000 1.059 266 D HN 0.192 nan 8.370 nan 0.000 0.512 267 E N 0.000 120.304 120.200 0.173 0.000 2.725 267 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 267 E CA 0.000 56.478 56.400 0.129 0.000 0.976 267 E CB 0.000 29.807 29.700 0.178 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440