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 3erz_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYDQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERC HAEKLMKLQN QRGGRIFLQD IKKPDRDDWE SGLNAMEAAL DATA SEQUENCE QLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNCQVCA IKCLGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.711 174.700 0.019 0.000 1.109 5 T CA 0.000 62.115 62.100 0.026 0.000 1.349 5 T CB 0.000 68.881 68.868 0.022 0.000 0.612 6 S N 1.199 116.912 115.700 0.022 0.000 2.549 6 S HA 0.105 4.573 4.470 -0.004 0.000 0.279 6 S C 1.642 176.241 174.600 -0.002 0.000 1.321 6 S CA -0.218 57.986 58.200 0.007 0.000 1.054 6 S CB 0.716 63.918 63.200 0.003 0.000 0.899 6 S HN 0.764 nan 8.310 nan 0.000 0.497 7 Q N 3.436 123.230 119.800 -0.009 0.000 2.364 7 Q HA -0.074 4.264 4.340 -0.004 0.000 0.209 7 Q C 1.342 177.329 176.000 -0.022 0.000 0.977 7 Q CA 1.708 57.504 55.803 -0.012 0.000 0.885 7 Q CB -0.406 28.324 28.738 -0.013 0.000 0.941 7 Q HN 0.654 nan 8.270 nan 0.000 0.464 8 V N -2.138 117.757 119.914 -0.032 0.000 3.565 8 V HA 0.201 4.319 4.120 -0.004 0.000 0.260 8 V C 1.157 177.215 176.094 -0.060 0.000 1.231 8 V CA -0.144 62.125 62.300 -0.052 0.000 1.100 8 V CB -0.425 31.355 31.823 -0.072 0.000 0.807 8 V HN 0.218 nan 8.190 nan 0.000 0.454 9 R N 1.709 122.189 120.500 -0.034 0.000 2.585 9 R HA 0.252 4.589 4.340 -0.004 0.000 0.275 9 R C -0.265 176.034 176.300 -0.002 0.000 1.018 9 R CA 0.468 56.562 56.100 -0.010 0.000 1.072 9 R CB 0.156 30.487 30.300 0.052 0.000 0.953 9 R HN 0.723 nan 8.270 nan 0.000 0.419 10 Q N 3.499 123.303 119.800 0.006 0.000 2.443 10 Q HA 0.028 4.365 4.340 -0.004 0.000 0.241 10 Q C -1.175 174.844 176.000 0.032 0.000 0.880 10 Q CA -0.328 55.480 55.803 0.009 0.000 0.974 10 Q CB 0.838 29.564 28.738 -0.021 0.000 1.482 10 Q HN 0.889 nan 8.270 nan 0.000 0.448 11 N N 1.893 120.625 118.700 0.053 0.000 2.782 11 N HA -0.249 4.488 4.740 -0.004 0.000 0.251 11 N C -2.073 173.519 175.510 0.138 0.000 1.101 11 N CA 1.033 54.123 53.050 0.066 0.000 0.764 11 N CB -0.897 37.617 38.487 0.046 0.000 1.122 11 N HN 0.559 nan 8.380 nan 0.000 0.561 12 Y N 1.316 121.601 120.300 -0.025 0.000 2.369 12 Y HA 0.423 4.971 4.550 -0.004 0.000 0.337 12 Y C -0.028 175.864 175.900 -0.013 0.000 0.961 12 Y CA -1.565 56.522 58.100 -0.023 0.000 1.186 12 Y CB 0.533 38.972 38.460 -0.035 0.000 1.139 12 Y HN 0.123 nan 8.280 nan 0.000 0.494 13 D N 3.756 124.023 120.400 -0.223 0.000 2.283 13 D HA 0.073 4.710 4.640 -0.004 0.000 0.248 13 D C 0.515 176.616 176.300 -0.332 0.000 1.072 13 D CA -0.019 53.854 54.000 -0.212 0.000 0.929 13 D CB 1.546 42.266 40.800 -0.133 0.000 1.182 13 D HN 0.779 nan 8.370 nan 0.000 0.433 14 Q N 1.322 121.008 119.800 -0.190 0.000 2.135 14 Q HA -0.162 4.176 4.340 -0.004 0.000 0.204 14 Q C 1.142 177.044 176.000 -0.163 0.000 0.981 14 Q CA 1.280 56.987 55.803 -0.160 0.000 0.856 14 Q CB 0.180 28.866 28.738 -0.085 0.000 0.902 14 Q HN 0.542 nan 8.270 nan 0.000 0.425 15 D N 0.020 120.336 120.400 -0.140 0.000 2.144 15 D HA -0.091 4.547 4.640 -0.004 0.000 0.199 15 D C 1.991 178.208 176.300 -0.137 0.000 0.984 15 D CA 1.038 54.972 54.000 -0.111 0.000 0.834 15 D CB 0.017 40.768 40.800 -0.082 0.000 0.955 15 D HN 0.092 nan 8.370 nan 0.000 0.465 16 S N 0.667 116.237 115.700 -0.217 0.000 2.345 16 S HA -0.174 4.294 4.470 -0.004 0.000 0.220 16 S C 1.868 176.316 174.600 -0.253 0.000 1.031 16 S CA 0.930 58.989 58.200 -0.235 0.000 0.996 16 S CB -0.200 62.806 63.200 -0.324 0.000 0.882 16 S HN 0.359 nan 8.310 nan 0.000 0.445 17 E N 1.265 121.185 120.200 -0.466 0.000 2.097 17 E HA -0.230 4.118 4.350 -0.004 0.000 0.196 17 E C 2.041 178.632 176.600 -0.016 0.000 1.000 17 E CA 1.228 57.503 56.400 -0.209 0.000 0.804 17 E CB -0.244 29.350 29.700 -0.177 0.000 0.740 17 E HN 0.487 nan 8.360 nan 0.000 0.454 18 A N 0.985 123.776 122.820 -0.048 0.000 1.897 18 A HA 0.001 4.319 4.320 -0.004 0.000 0.215 18 A C 2.393 179.979 177.584 0.004 0.000 1.181 18 A CA 1.572 53.605 52.037 -0.007 0.000 0.620 18 A CB -0.681 18.298 19.000 -0.036 0.000 0.821 18 A HN 0.415 nan 8.150 nan 0.000 0.443 19 A N -0.146 122.664 122.820 -0.017 0.000 1.933 19 A HA -0.060 4.258 4.320 -0.004 0.000 0.218 19 A C 2.029 179.627 177.584 0.023 0.000 1.175 19 A CA 1.565 53.600 52.037 -0.003 0.000 0.628 19 A CB -0.439 18.552 19.000 -0.016 0.000 0.814 19 A HN 0.405 nan 8.150 nan 0.000 0.444 20 I N 0.521 121.118 120.570 0.046 0.000 2.163 20 I HA -0.191 3.977 4.170 -0.004 0.000 0.240 20 I C 2.052 178.217 176.117 0.080 0.000 1.081 20 I CA 1.202 62.548 61.300 0.078 0.000 1.353 20 I CB -1.482 36.603 38.000 0.142 0.000 1.054 20 I HN 0.367 nan 8.210 nan 0.000 0.407 21 N N 0.791 119.546 118.700 0.093 0.000 2.094 21 N HA -0.236 4.501 4.740 -0.004 0.000 0.191 21 N C 1.988 177.545 175.510 0.079 0.000 1.023 21 N CA 1.293 54.405 53.050 0.104 0.000 0.857 21 N CB -0.245 38.328 38.487 0.143 0.000 1.013 21 N HN 0.288 nan 8.380 nan 0.000 0.426 22 R N 1.031 121.565 120.500 0.056 0.000 2.073 22 R HA -0.123 4.215 4.340 -0.004 0.000 0.234 22 R C 2.205 178.530 176.300 0.042 0.000 1.134 22 R CA 1.354 57.477 56.100 0.038 0.000 0.952 22 R CB -0.249 30.062 30.300 0.019 0.000 0.850 22 R HN 0.099 nan 8.270 nan 0.000 0.433 23 Q N 0.436 120.259 119.800 0.038 0.000 2.124 23 Q HA -0.075 4.263 4.340 -0.004 0.000 0.202 23 Q C 1.787 177.823 176.000 0.059 0.000 0.977 23 Q CA 1.648 57.470 55.803 0.032 0.000 0.850 23 Q CB -0.157 28.578 28.738 -0.005 0.000 0.901 23 Q HN 0.449 nan 8.270 nan 0.000 0.429 24 I N 0.457 121.070 120.570 0.073 0.000 2.127 24 I HA -0.318 3.849 4.170 -0.004 0.000 0.241 24 I C 2.397 178.575 176.117 0.103 0.000 1.075 24 I CA 1.446 62.804 61.300 0.096 0.000 1.334 24 I CB -0.570 37.486 38.000 0.094 0.000 1.040 24 I HN 0.409 nan 8.210 nan 0.000 0.405 25 N N 1.307 120.061 118.700 0.090 0.000 2.069 25 N HA -0.224 4.514 4.740 -0.004 0.000 0.191 25 N C 2.053 177.641 175.510 0.130 0.000 1.031 25 N CA 1.551 54.658 53.050 0.095 0.000 0.852 25 N CB -0.141 38.386 38.487 0.066 0.000 1.018 25 N HN 0.179 nan 8.380 nan 0.000 0.423 26 L N 2.319 123.611 121.223 0.114 0.000 2.043 26 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 26 L C 2.202 179.200 176.870 0.214 0.000 1.075 26 L CA 1.760 56.696 54.840 0.160 0.000 0.752 26 L CB -0.707 41.418 42.059 0.109 0.000 0.891 26 L HN 0.142 nan 8.230 nan 0.000 0.432 27 E N -0.239 120.062 120.200 0.169 0.000 2.051 27 E HA -0.223 4.125 4.350 -0.004 0.000 0.192 27 E C 2.332 179.030 176.600 0.164 0.000 0.991 27 E CA 1.671 58.179 56.400 0.181 0.000 0.799 27 E CB -0.518 29.304 29.700 0.203 0.000 0.748 27 E HN 0.545 nan 8.360 nan 0.000 0.449 28 L N 0.277 121.592 121.223 0.154 0.000 2.127 28 L HA -0.213 4.125 4.340 -0.004 0.000 0.211 28 L C 2.594 179.559 176.870 0.158 0.000 1.089 28 L CA 1.114 56.027 54.840 0.122 0.000 0.757 28 L CB -0.514 41.601 42.059 0.095 0.000 0.899 28 L HN 0.134 nan 8.230 nan 0.000 0.434 29 Y N 0.859 121.205 120.300 0.077 0.000 2.109 29 Y HA -0.259 4.289 4.550 -0.004 0.000 0.285 29 Y C 2.527 178.472 175.900 0.076 0.000 1.131 29 Y CA 1.206 59.367 58.100 0.102 0.000 1.121 29 Y CB -0.603 37.902 38.460 0.075 0.000 0.987 29 Y HN 0.074 nan 8.280 nan 0.000 0.495 30 A N -0.579 122.170 122.820 -0.118 0.000 1.927 30 A HA -0.291 4.027 4.320 -0.004 0.000 0.220 30 A C 2.549 179.953 177.584 -0.299 0.000 1.185 30 A CA 2.366 54.200 52.037 -0.338 0.000 0.639 30 A CB -1.577 17.348 19.000 -0.125 0.000 0.820 30 A HN 0.572 nan 8.150 nan 0.000 0.451 31 S N -2.025 113.652 115.700 -0.038 0.000 2.359 31 S HA -0.212 4.256 4.470 -0.004 0.000 0.224 31 S C 1.950 176.599 174.600 0.082 0.000 1.035 31 S CA 1.706 59.943 58.200 0.061 0.000 1.018 31 S CB -0.543 62.694 63.200 0.062 0.000 0.876 31 S HN 0.602 nan 8.310 nan 0.000 0.448 32 Y N 2.434 122.663 120.300 -0.117 0.000 2.097 32 Y HA -0.112 4.435 4.550 -0.004 0.000 0.282 32 Y C 2.503 178.315 175.900 -0.146 0.000 1.152 32 Y CA 1.103 59.148 58.100 -0.092 0.000 1.136 32 Y CB -1.155 37.270 38.460 -0.058 0.000 0.975 32 Y HN 0.127 nan 8.280 nan 0.000 0.498 33 V N -0.401 119.352 119.914 -0.269 0.000 2.231 33 V HA -0.424 3.694 4.120 -0.004 0.000 0.250 33 V C 2.216 178.118 176.094 -0.318 0.000 1.058 33 V CA 2.376 64.434 62.300 -0.403 0.000 1.022 33 V CB -1.315 30.107 31.823 -0.668 0.000 0.640 33 V HN 0.457 nan 8.190 nan 0.000 0.445 34 Y N -0.870 119.301 120.300 -0.215 0.000 2.165 34 Y HA -0.277 4.271 4.550 -0.003 0.000 0.286 34 Y C 2.456 178.324 175.900 -0.053 0.000 1.155 34 Y CA 1.308 59.303 58.100 -0.175 0.000 1.164 34 Y CB -0.306 38.126 38.460 -0.047 0.000 0.978 34 Y HN 0.238 nan 8.280 nan 0.000 0.513 35 L N -0.287 121.058 121.223 0.203 0.000 2.081 35 L HA -0.252 4.085 4.340 -0.004 0.000 0.212 35 L C 2.544 179.585 176.870 0.285 0.000 1.080 35 L CA 2.037 57.033 54.840 0.260 0.000 0.754 35 L CB -1.084 41.144 42.059 0.282 0.000 0.893 35 L HN 0.153 nan 8.230 nan 0.000 0.433 36 S N -0.764 115.025 115.700 0.148 0.000 2.343 36 S HA -0.248 4.219 4.470 -0.004 0.000 0.219 36 S C 2.032 176.761 174.600 0.214 0.000 1.033 36 S CA 1.897 60.214 58.200 0.194 0.000 1.014 36 S CB -0.267 63.054 63.200 0.202 0.000 0.915 36 S HN 0.558 nan 8.310 nan 0.000 0.435 37 M N 0.895 120.361 119.600 -0.223 0.000 2.149 37 M HA -0.086 4.391 4.480 -0.004 0.000 0.261 37 M C 2.554 179.008 176.300 0.257 0.000 1.064 37 M CA 1.519 56.552 55.300 -0.444 0.000 1.102 37 M CB -0.810 31.076 32.600 -1.190 0.000 1.369 37 M HN 0.384 nan 8.290 nan 0.000 0.408 38 S N 0.082 115.956 115.700 0.290 0.000 2.359 38 S HA -0.170 4.298 4.470 -0.004 0.000 0.222 38 S C 1.594 176.328 174.600 0.223 0.000 1.038 38 S CA 1.479 59.891 58.200 0.353 0.000 1.051 38 S CB -0.333 62.995 63.200 0.213 0.000 0.944 38 S HN 0.510 nan 8.310 nan 0.000 0.433 39 Y N 0.124 120.594 120.300 0.283 0.000 2.578 39 Y HA 0.115 4.662 4.550 -0.004 0.000 0.297 39 Y C 1.733 177.754 175.900 0.202 0.000 1.176 39 Y CA 0.251 58.484 58.100 0.223 0.000 1.315 39 Y CB -0.474 38.085 38.460 0.165 0.000 1.031 39 Y HN 0.509 nan 8.280 nan 0.000 0.524 40 Y N -0.683 119.741 120.300 0.206 0.000 2.153 40 Y HA -0.176 4.371 4.550 -0.004 0.000 0.289 40 Y C 1.453 177.292 175.900 -0.102 0.000 1.127 40 Y CA 1.342 59.453 58.100 0.017 0.000 1.131 40 Y CB -0.779 37.631 38.460 -0.083 0.000 0.995 40 Y HN 0.048 nan 8.280 nan 0.000 0.505 41 F N 0.385 120.398 119.950 0.106 0.000 2.604 41 F HA -0.026 4.499 4.527 -0.004 0.000 0.298 41 F C 1.801 177.588 175.800 -0.022 0.000 1.131 41 F CA 1.311 59.311 58.000 0.000 0.000 1.457 41 F CB -0.405 38.736 39.000 0.235 0.000 1.095 41 F HN 0.151 nan 8.300 nan 0.000 0.574 42 D N 0.081 120.555 120.400 0.123 0.000 2.355 42 D HA -0.030 4.608 4.640 -0.004 0.000 0.218 42 D C 0.775 177.104 176.300 0.048 0.000 1.004 42 D CA 0.154 54.203 54.000 0.081 0.000 0.880 42 D CB 0.145 40.983 40.800 0.063 0.000 0.911 42 D HN 0.060 nan 8.370 nan 0.000 0.528 43 R N 0.746 121.221 120.500 -0.041 0.000 2.590 43 R HA 0.049 4.387 4.340 -0.004 0.000 0.274 43 R C 1.330 177.597 176.300 -0.054 0.000 1.061 43 R CA 0.384 56.440 56.100 -0.073 0.000 1.081 43 R CB 0.579 30.758 30.300 -0.203 0.000 0.984 43 R HN 0.283 nan 8.270 nan 0.000 0.448 44 D N 1.775 122.161 120.400 -0.023 0.000 2.309 44 D HA -0.169 4.469 4.640 -0.004 0.000 0.212 44 D C 0.197 176.483 176.300 -0.023 0.000 0.968 44 D CA 1.183 55.178 54.000 -0.008 0.000 0.882 44 D CB 0.024 40.825 40.800 0.002 0.000 0.918 44 D HN 0.612 nan 8.370 nan 0.000 0.503 45 D N -0.035 120.331 120.400 -0.056 0.000 2.349 45 D HA 0.006 4.643 4.640 -0.004 0.000 0.214 45 D C 1.735 177.985 176.300 -0.083 0.000 1.063 45 D CA -0.097 53.869 54.000 -0.058 0.000 0.847 45 D CB 0.431 41.196 40.800 -0.058 0.000 0.933 45 D HN 0.240 nan 8.370 nan 0.000 0.513 46 V N 0.060 119.896 119.914 -0.131 0.000 3.090 46 V HA 0.346 4.463 4.120 -0.004 0.000 0.237 46 V C 1.141 177.246 176.094 0.018 0.000 1.209 46 V CA 0.104 62.320 62.300 -0.139 0.000 1.209 46 V CB -0.493 31.043 31.823 -0.478 0.000 0.971 46 V HN 0.303 nan 8.190 nan 0.000 0.477 47 A N 1.269 124.103 122.820 0.023 0.000 2.103 47 A HA -0.214 4.104 4.320 -0.004 0.000 0.269 47 A C 0.057 177.738 177.584 0.163 0.000 1.346 47 A CA 1.002 53.092 52.037 0.089 0.000 0.755 47 A CB -1.730 17.313 19.000 0.071 0.000 1.146 47 A HN 0.513 nan 8.150 nan 0.000 0.330 48 L N 1.569 122.930 121.223 0.231 0.000 2.529 48 L HA 0.180 4.518 4.340 -0.004 0.000 0.246 48 L C 1.217 178.219 176.870 0.220 0.000 1.394 48 L CA -1.016 53.983 54.840 0.264 0.000 0.906 48 L CB 0.734 43.002 42.059 0.349 0.000 1.170 48 L HN 0.405 nan 8.230 nan 0.000 0.501 49 K N 0.532 121.007 120.400 0.125 0.000 2.044 49 K HA -0.239 4.079 4.320 -0.004 0.000 0.224 49 K C 1.387 178.000 176.600 0.022 0.000 1.056 49 K CA 1.793 58.118 56.287 0.064 0.000 0.962 49 K CB -0.386 32.125 32.500 0.018 0.000 0.730 49 K HN 0.485 nan 8.250 nan 0.000 0.453 50 N N 0.191 118.862 118.700 -0.048 0.000 2.149 50 N HA -0.127 4.610 4.740 -0.004 0.000 0.188 50 N C 2.032 177.407 175.510 -0.225 0.000 1.019 50 N CA 1.059 54.010 53.050 -0.165 0.000 0.857 50 N CB -0.464 37.851 38.487 -0.286 0.000 0.997 50 N HN 0.165 nan 8.380 nan 0.000 0.426 51 F N 1.562 121.340 119.950 -0.287 0.000 2.102 51 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 51 F C 2.450 178.101 175.800 -0.248 0.000 1.105 51 F CA 1.197 58.885 58.000 -0.521 0.000 1.239 51 F CB -0.474 37.926 39.000 -1.000 0.000 0.991 51 F HN 0.022 nan 8.300 nan 0.000 0.474 52 A N -0.159 122.768 122.820 0.178 0.000 1.851 52 A HA -0.273 4.045 4.320 -0.004 0.000 0.216 52 A C 2.251 179.896 177.584 0.101 0.000 1.195 52 A CA 2.036 54.220 52.037 0.246 0.000 0.622 52 A CB -0.877 18.219 19.000 0.159 0.000 0.831 52 A HN 0.320 nan 8.150 nan 0.000 0.444 53 K N -1.836 118.572 120.400 0.014 0.000 2.044 53 K HA -0.236 4.081 4.320 -0.004 0.000 0.210 53 K C 1.942 178.527 176.600 -0.025 0.000 1.049 53 K CA 1.997 58.272 56.287 -0.020 0.000 0.927 53 K CB -0.416 32.048 32.500 -0.060 0.000 0.713 53 K HN 0.563 nan 8.250 nan 0.000 0.443 54 Y N 0.539 120.690 120.300 -0.248 0.000 2.049 54 Y HA -0.274 4.273 4.550 -0.004 0.000 0.277 54 Y C 1.871 177.620 175.900 -0.252 0.000 1.143 54 Y CA 2.165 60.051 58.100 -0.356 0.000 1.115 54 Y CB -0.775 37.270 38.460 -0.691 0.000 0.975 54 Y HN 0.038 nan 8.280 nan 0.000 0.487 55 F N -0.771 119.170 119.950 -0.015 0.000 2.192 55 F HA -0.271 4.254 4.527 -0.003 0.000 0.301 55 F C 2.245 177.960 175.800 -0.141 0.000 1.079 55 F CA 0.867 58.783 58.000 -0.139 0.000 1.303 55 F CB -0.480 38.580 39.000 0.100 0.000 1.024 55 F HN 0.224 nan 8.300 nan 0.000 0.494 56 L N -0.036 121.266 121.223 0.131 0.000 2.056 56 L HA -0.238 4.100 4.340 -0.004 0.000 0.207 56 L C 2.386 179.349 176.870 0.155 0.000 1.078 56 L CA 1.977 56.900 54.840 0.139 0.000 0.749 56 L CB -1.025 41.123 42.059 0.147 0.000 0.901 56 L HN 0.124 nan 8.230 nan 0.000 0.433 57 H N -1.218 117.831 119.070 -0.034 0.000 2.352 57 H HA -0.154 4.399 4.556 -0.004 0.000 0.299 57 H C 2.149 177.380 175.328 -0.162 0.000 1.097 57 H CA 1.944 57.944 56.048 -0.079 0.000 1.311 57 H CB 0.118 29.745 29.762 -0.225 0.000 1.377 57 H HN 0.349 nan 8.280 nan 0.000 0.504 58 Q N -0.082 119.472 119.800 -0.410 0.000 2.084 58 Q HA -0.154 4.183 4.340 -0.004 0.000 0.202 58 Q C 2.645 178.473 176.000 -0.286 0.000 0.978 58 Q CA 1.464 56.928 55.803 -0.565 0.000 0.844 58 Q CB -0.744 27.357 28.738 -1.062 0.000 0.898 58 Q HN 0.467 nan 8.270 nan 0.000 0.426 59 S N -0.348 115.285 115.700 -0.112 0.000 2.359 59 S HA -0.205 4.263 4.470 -0.004 0.000 0.224 59 S C 1.726 176.277 174.600 -0.083 0.000 1.035 59 S CA 1.557 59.786 58.200 0.048 0.000 1.018 59 S CB -0.146 63.065 63.200 0.019 0.000 0.876 59 S HN 0.512 nan 8.310 nan 0.000 0.448 60 H N 0.814 119.827 119.070 -0.096 0.000 2.353 60 H HA 0.041 4.596 4.556 -0.003 0.000 0.300 60 H C 2.385 177.586 175.328 -0.213 0.000 1.090 60 H CA 1.815 57.785 56.048 -0.129 0.000 1.327 60 H CB -0.145 29.528 29.762 -0.148 0.000 1.383 60 H HN 0.508 nan 8.280 nan 0.000 0.508 61 E N 0.424 120.478 120.200 -0.244 0.000 2.049 61 E HA -0.204 4.144 4.350 -0.004 0.000 0.198 61 E C 2.068 178.445 176.600 -0.372 0.000 1.007 61 E CA 1.186 57.350 56.400 -0.392 0.000 0.809 61 E CB 0.083 29.509 29.700 -0.458 0.000 0.749 61 E HN 0.472 nan 8.360 nan 0.000 0.450 62 E N 0.285 120.421 120.200 -0.106 0.000 2.160 62 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 62 E C 1.979 178.634 176.600 0.092 0.000 0.991 62 E CA 0.630 57.091 56.400 0.101 0.000 0.810 62 E CB -0.204 29.631 29.700 0.225 0.000 0.742 62 E HN 0.172 nan 8.360 nan 0.000 0.466 63 R N 0.351 120.866 120.500 0.025 0.000 2.073 63 R HA -0.053 4.285 4.340 -0.004 0.000 0.229 63 R C 2.354 178.682 176.300 0.046 0.000 1.120 63 R CA 0.939 57.064 56.100 0.042 0.000 0.967 63 R CB -0.659 29.650 30.300 0.014 0.000 0.862 63 R HN 0.203 nan 8.270 nan 0.000 0.436 64 C N 0.152 119.437 119.300 -0.025 0.000 2.411 64 C HA -0.104 4.354 4.460 -0.004 0.000 0.279 64 C C 2.361 177.388 174.990 0.061 0.000 1.288 64 C CA 0.936 59.936 59.018 -0.031 0.000 1.764 64 C CB -1.092 26.567 27.740 -0.136 0.000 1.974 64 C HN 0.553 nan 8.230 nan 0.000 0.498 65 H N -0.428 118.686 119.070 0.073 0.000 2.389 65 H HA -0.048 4.505 4.556 -0.004 0.000 0.299 65 H C 2.398 177.873 175.328 0.245 0.000 1.081 65 H CA 1.222 57.365 56.048 0.158 0.000 1.345 65 H CB 0.011 29.895 29.762 0.203 0.000 1.393 65 H HN 0.546 nan 8.280 nan 0.000 0.520 66 A N 1.258 124.258 122.820 0.299 0.000 1.877 66 A HA -0.203 4.114 4.320 -0.004 0.000 0.216 66 A C 2.078 179.775 177.584 0.189 0.000 1.186 66 A CA 1.715 53.883 52.037 0.219 0.000 0.620 66 A CB -0.342 18.750 19.000 0.152 0.000 0.822 66 A HN 0.459 nan 8.150 nan 0.000 0.443 67 E N -0.041 120.252 120.200 0.154 0.000 2.085 67 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 67 E C 2.057 178.755 176.600 0.163 0.000 0.994 67 E CA 1.391 57.865 56.400 0.123 0.000 0.801 67 E CB -0.183 29.568 29.700 0.086 0.000 0.743 67 E HN 0.574 nan 8.360 nan 0.000 0.453 68 K N 0.366 120.902 120.400 0.227 0.000 2.057 68 K HA -0.143 4.175 4.320 -0.004 0.000 0.207 68 K C 2.106 178.942 176.600 0.393 0.000 1.049 68 K CA 0.740 57.214 56.287 0.311 0.000 0.931 68 K CB -0.095 32.618 32.500 0.355 0.000 0.714 68 K HN 0.051 nan 8.250 nan 0.000 0.440 69 L N 1.072 122.534 121.223 0.398 0.000 2.042 69 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 69 L C 2.250 179.222 176.870 0.169 0.000 1.076 69 L CA 1.699 56.729 54.840 0.316 0.000 0.749 69 L CB -0.767 41.427 42.059 0.226 0.000 0.893 69 L HN 0.296 nan 8.230 nan 0.000 0.432 70 M N -1.052 118.630 119.600 0.136 0.000 2.099 70 M HA -0.245 4.233 4.480 -0.004 0.000 0.262 70 M C 2.215 178.539 176.300 0.041 0.000 1.067 70 M CA 1.530 56.874 55.300 0.073 0.000 1.124 70 M CB -0.384 32.253 32.600 0.061 0.000 1.353 70 M HN 0.127 nan 8.290 nan 0.000 0.410 71 K N 0.802 121.240 120.400 0.063 0.000 2.113 71 K HA -0.234 4.084 4.320 -0.004 0.000 0.208 71 K C 1.920 178.501 176.600 -0.032 0.000 1.047 71 K CA 1.428 57.734 56.287 0.030 0.000 0.928 71 K CB -0.230 32.314 32.500 0.073 0.000 0.716 71 K HN 0.190 nan 8.250 nan 0.000 0.446 72 L N 1.542 122.730 121.223 -0.057 0.000 2.017 72 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 72 L C 2.529 179.273 176.870 -0.210 0.000 1.073 72 L CA 1.902 56.596 54.840 -0.244 0.000 0.745 72 L CB -0.700 41.100 42.059 -0.431 0.000 0.894 72 L HN 0.242 nan 8.230 nan 0.000 0.432 73 Q N 0.012 119.754 119.800 -0.096 0.000 2.062 73 Q HA -0.276 4.061 4.340 -0.004 0.000 0.209 73 Q C 2.112 178.042 176.000 -0.116 0.000 0.996 73 Q CA 2.490 58.257 55.803 -0.060 0.000 0.859 73 Q CB -0.388 28.366 28.738 0.027 0.000 0.920 73 Q HN 0.584 nan 8.270 nan 0.000 0.415 74 N N -0.309 118.338 118.700 -0.089 0.000 2.120 74 N HA -0.169 4.569 4.740 -0.004 0.000 0.188 74 N C 1.728 177.160 175.510 -0.130 0.000 1.024 74 N CA 1.466 54.462 53.050 -0.089 0.000 0.852 74 N CB -0.191 38.259 38.487 -0.061 0.000 1.003 74 N HN 0.450 nan 8.380 nan 0.000 0.424 75 Q N 0.356 120.059 119.800 -0.161 0.000 2.096 75 Q HA -0.025 4.313 4.340 -0.004 0.000 0.204 75 Q C 1.511 177.347 176.000 -0.273 0.000 0.982 75 Q CA 1.143 56.832 55.803 -0.190 0.000 0.850 75 Q CB -0.042 28.580 28.738 -0.192 0.000 0.901 75 Q HN 0.287 nan 8.270 nan 0.000 0.422 76 R N -1.131 119.120 120.500 -0.414 0.000 2.310 76 R HA 0.051 4.388 4.340 -0.004 0.000 0.202 76 R C 0.870 176.913 176.300 -0.428 0.000 0.933 76 R CA 0.526 56.282 56.100 -0.574 0.000 1.054 76 R CB 0.518 30.194 30.300 -1.039 0.000 0.985 76 R HN 0.430 nan 8.270 nan 0.000 0.489 77 G N -0.257 108.397 108.800 -0.243 0.000 2.175 77 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.244 77 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.244 77 G C 0.506 175.423 174.900 0.029 0.000 0.982 77 G CA -0.233 44.816 45.100 -0.084 0.000 0.641 77 G HN 0.545 nan 8.290 nan 0.000 0.527 78 G N -0.631 108.213 108.800 0.074 0.000 2.583 78 G HA2 0.507 4.465 3.960 -0.004 0.000 0.275 78 G HA3 0.507 4.465 3.960 -0.004 0.000 0.275 78 G C -0.084 174.878 174.900 0.103 0.000 1.342 78 G CA -0.304 44.949 45.100 0.256 0.000 1.030 78 G HN 0.385 nan 8.290 nan 0.000 0.520 79 R N -0.557 120.008 120.500 0.109 0.000 2.502 79 R HA 0.274 4.612 4.340 -0.004 0.000 0.298 79 R C -0.341 175.886 176.300 -0.121 0.000 1.018 79 R CA -0.652 55.426 56.100 -0.036 0.000 0.899 79 R CB 1.389 31.667 30.300 -0.037 0.000 1.181 79 R HN 0.476 nan 8.270 nan 0.000 0.444 80 I N 3.148 123.601 120.570 -0.196 0.000 2.710 80 I HA 0.074 4.241 4.170 -0.004 0.000 0.286 80 I C -0.083 175.774 176.117 -0.433 0.000 1.181 80 I CA 0.789 61.989 61.300 -0.167 0.000 1.430 80 I CB 0.210 38.144 38.000 -0.110 0.000 1.367 80 I HN 0.341 nan 8.210 nan 0.000 0.577 81 F N 6.185 126.151 119.950 0.028 0.000 2.716 81 F HA 0.410 4.935 4.527 -0.004 0.000 0.354 81 F C -0.238 175.574 175.800 0.021 0.000 1.168 81 F CA -0.547 57.465 58.000 0.020 0.000 1.045 81 F CB 1.116 40.126 39.000 0.015 0.000 1.311 81 F HN 0.182 nan 8.300 nan 0.000 0.477 82 L N 4.175 125.487 121.223 0.149 0.000 2.395 82 L HA 0.400 4.738 4.340 -0.004 0.000 0.269 82 L C -0.085 176.850 176.870 0.108 0.000 1.133 82 L CA -0.510 54.392 54.840 0.103 0.000 0.812 82 L CB 0.574 42.667 42.059 0.057 0.000 1.125 82 L HN 0.468 nan 8.230 nan 0.000 0.452 83 Q N 0.923 120.771 119.800 0.079 0.000 2.458 83 Q HA 0.346 4.683 4.340 -0.004 0.000 0.282 83 Q C -1.189 174.839 176.000 0.047 0.000 1.106 83 Q CA -0.932 54.907 55.803 0.060 0.000 0.814 83 Q CB 1.902 30.669 28.738 0.048 0.000 1.425 83 Q HN 0.467 nan 8.270 nan 0.000 0.437 84 D N 1.080 121.503 120.400 0.039 0.000 2.478 84 D HA 0.049 4.686 4.640 -0.004 0.000 0.234 84 D C -0.015 176.317 176.300 0.053 0.000 1.154 84 D CA 0.703 54.727 54.000 0.040 0.000 0.874 84 D CB 0.699 41.521 40.800 0.037 0.000 1.198 84 D HN 0.309 nan 8.370 nan 0.000 0.455 85 I N 2.831 123.443 120.570 0.070 0.000 2.310 85 I HA 0.033 4.201 4.170 -0.004 0.000 0.287 85 I C 0.629 176.879 176.117 0.222 0.000 1.073 85 I CA -0.882 60.496 61.300 0.130 0.000 1.216 85 I CB 0.496 38.537 38.000 0.069 0.000 1.415 85 I HN -0.107 nan 8.210 nan 0.000 0.480 86 K N 5.997 126.510 120.400 0.189 0.000 2.494 86 K HA 0.023 4.340 4.320 -0.004 0.000 0.273 86 K C 0.200 177.040 176.600 0.401 0.000 0.970 86 K CA -0.077 56.326 56.287 0.193 0.000 0.963 86 K CB 0.446 32.955 32.500 0.016 0.000 0.913 86 K HN 0.581 nan 8.250 nan 0.000 0.502 87 K N 1.403 121.970 120.400 0.277 0.000 2.237 87 K HA 0.286 4.604 4.320 -0.004 0.000 0.270 87 K C -2.373 174.317 176.600 0.150 0.000 1.015 87 K CA -1.620 54.769 56.287 0.169 0.000 0.949 87 K CB -0.215 32.326 32.500 0.068 0.000 0.976 87 K HN 0.146 nan 8.250 nan 0.000 0.472 88 P HA -0.099 nan 4.420 nan 0.000 0.266 88 P C -0.168 177.176 177.300 0.073 0.000 1.186 88 P CA 0.179 63.305 63.100 0.043 0.000 0.767 88 P CB 0.420 32.115 31.700 -0.009 0.000 0.820 89 D N 1.492 121.975 120.400 0.140 0.000 2.228 89 D HA -0.159 4.478 4.640 -0.004 0.000 0.203 89 D C 0.363 176.563 176.300 -0.167 0.000 0.988 89 D CA 1.534 55.553 54.000 0.032 0.000 0.864 89 D CB 0.291 41.145 40.800 0.090 0.000 0.928 89 D HN 0.334 nan 8.370 nan 0.000 0.469 90 R N -1.619 118.660 120.500 -0.368 0.000 2.846 90 R HA 0.412 4.750 4.340 -0.004 0.000 0.263 90 R C -0.184 175.780 176.300 -0.559 0.000 1.080 90 R CA -0.766 54.960 56.100 -0.625 0.000 0.961 90 R CB 0.875 30.480 30.300 -1.157 0.000 1.231 90 R HN -0.161 nan 8.270 nan 0.000 0.465 91 D N -0.607 119.477 120.400 -0.527 0.000 2.531 91 D HA -0.011 4.626 4.640 -0.004 0.000 0.263 91 D C -0.601 175.487 176.300 -0.354 0.000 1.057 91 D CA 0.797 54.616 54.000 -0.302 0.000 0.909 91 D CB 0.706 41.407 40.800 -0.165 0.000 1.236 91 D HN 0.427 nan 8.370 nan 0.000 0.494 92 D N -0.396 119.686 120.400 -0.529 0.000 2.308 92 D HA 0.064 4.702 4.640 -0.004 0.000 0.242 92 D C -0.355 175.366 176.300 -0.966 0.000 1.059 92 D CA -0.555 53.168 54.000 -0.463 0.000 0.830 92 D CB 1.015 41.715 40.800 -0.167 0.000 1.161 92 D HN -0.053 nan 8.370 nan 0.000 0.494 93 W N 3.321 123.934 121.300 -1.145 0.000 3.330 93 W HA 0.205 4.863 4.660 -0.003 0.000 0.348 93 W C 1.425 177.521 176.519 -0.705 0.000 1.205 93 W CA -0.327 56.461 57.345 -0.929 0.000 1.841 93 W CB 0.210 29.113 29.460 -0.929 0.000 1.084 93 W HN 0.597 nan 8.180 nan 0.000 0.665 94 E N -0.741 119.195 120.200 -0.441 0.000 4.052 94 E HA -0.307 4.041 4.350 -0.004 0.000 0.197 94 E C 0.597 177.244 176.600 0.079 0.000 1.231 94 E CA 2.064 58.413 56.400 -0.084 0.000 2.254 94 E CB -1.577 28.091 29.700 -0.052 0.000 1.844 94 E HN 0.242 nan 8.360 nan 0.000 0.340 95 S N -1.336 114.411 115.700 0.078 0.000 2.671 95 S HA 0.625 5.093 4.470 -0.004 0.000 0.277 95 S C 0.878 175.638 174.600 0.266 0.000 1.165 95 S CA -0.324 57.983 58.200 0.178 0.000 0.822 95 S CB 1.541 64.801 63.200 0.100 0.000 1.150 95 S HN 0.443 nan 8.310 nan 0.000 0.479 96 G N 0.328 109.213 108.800 0.141 0.000 2.421 96 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.216 96 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.216 96 G C 1.202 176.165 174.900 0.105 0.000 1.171 96 G CA 1.033 46.019 45.100 -0.189 0.000 0.775 96 G HN 0.688 nan 8.290 nan 0.000 0.543 97 L N 1.282 122.538 121.223 0.055 0.000 2.079 97 L HA -0.059 4.279 4.340 -0.004 0.000 0.210 97 L C 2.186 179.129 176.870 0.123 0.000 1.081 97 L CA 2.321 57.202 54.840 0.068 0.000 0.752 97 L CB -0.828 41.246 42.059 0.025 0.000 0.896 97 L HN 0.245 nan 8.230 nan 0.000 0.433 98 N N -0.378 118.403 118.700 0.136 0.000 2.142 98 N HA -0.095 4.643 4.740 -0.004 0.000 0.186 98 N C 1.803 177.435 175.510 0.205 0.000 1.023 98 N CA 1.482 54.619 53.050 0.145 0.000 0.852 98 N CB -0.235 38.319 38.487 0.111 0.000 0.998 98 N HN 0.479 nan 8.380 nan 0.000 0.424 99 A N 0.247 123.229 122.820 0.269 0.000 1.933 99 A HA -0.089 4.228 4.320 -0.004 0.000 0.218 99 A C 2.116 179.883 177.584 0.306 0.000 1.175 99 A CA 1.138 53.305 52.037 0.218 0.000 0.628 99 A CB -0.429 18.757 19.000 0.311 0.000 0.814 99 A HN 0.244 nan 8.150 nan 0.000 0.444 100 M N -0.475 119.366 119.600 0.402 0.000 2.175 100 M HA -0.105 4.373 4.480 -0.004 0.000 0.264 100 M C 1.900 178.352 176.300 0.254 0.000 1.063 100 M CA 1.420 56.945 55.300 0.375 0.000 1.119 100 M CB -1.323 31.433 32.600 0.260 0.000 1.377 100 M HN 0.541 nan 8.290 nan 0.000 0.415 101 E N -0.082 120.232 120.200 0.189 0.000 2.072 101 E HA -0.101 4.247 4.350 -0.004 0.000 0.191 101 E C 2.058 178.745 176.600 0.145 0.000 0.985 101 E CA 1.139 57.625 56.400 0.144 0.000 0.801 101 E CB -0.014 29.754 29.700 0.113 0.000 0.750 101 E HN 0.479 nan 8.360 nan 0.000 0.452 102 A N 1.398 124.309 122.820 0.152 0.000 1.877 102 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 102 A C 2.361 179.999 177.584 0.091 0.000 1.186 102 A CA 1.777 53.890 52.037 0.127 0.000 0.620 102 A CB -0.695 18.387 19.000 0.136 0.000 0.822 102 A HN 0.313 nan 8.150 nan 0.000 0.443 103 A N -0.380 122.525 122.820 0.142 0.000 1.858 103 A HA -0.060 4.258 4.320 -0.004 0.000 0.216 103 A C 2.115 179.829 177.584 0.217 0.000 1.190 103 A CA 1.788 53.969 52.037 0.240 0.000 0.617 103 A CB -0.834 18.485 19.000 0.533 0.000 0.827 103 A HN 0.777 nan 8.150 nan 0.000 0.443 104 L N -0.335 121.017 121.223 0.214 0.000 2.034 104 L HA -0.284 4.054 4.340 -0.004 0.000 0.217 104 L C 2.483 179.429 176.870 0.127 0.000 1.077 104 L CA 2.950 57.889 54.840 0.165 0.000 0.769 104 L CB -0.852 41.291 42.059 0.139 0.000 0.890 104 L HN 0.536 nan 8.230 nan 0.000 0.435 105 Q N -0.876 118.991 119.800 0.113 0.000 2.050 105 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 105 Q C 2.153 178.205 176.000 0.087 0.000 0.980 105 Q CA 2.249 58.107 55.803 0.092 0.000 0.840 105 Q CB -0.731 28.061 28.738 0.089 0.000 0.898 105 Q HN 0.533 nan 8.270 nan 0.000 0.424 106 L N 0.709 121.977 121.223 0.076 0.000 1.989 106 L HA -0.179 4.158 4.340 -0.004 0.000 0.211 106 L C 1.985 178.901 176.870 0.076 0.000 1.071 106 L CA 2.080 56.948 54.840 0.047 0.000 0.749 106 L CB -0.663 41.352 42.059 -0.073 0.000 0.890 106 L HN 0.221 nan 8.230 nan 0.000 0.431 107 E N 0.049 120.319 120.200 0.116 0.000 2.153 107 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 107 E C 2.170 178.835 176.600 0.107 0.000 0.988 107 E CA 1.257 57.740 56.400 0.139 0.000 0.811 107 E CB -0.192 29.618 29.700 0.183 0.000 0.746 107 E HN 0.607 nan 8.360 nan 0.000 0.466 108 K N 0.519 120.975 120.400 0.094 0.000 2.097 108 K HA -0.087 4.230 4.320 -0.004 0.000 0.205 108 K C 1.948 178.589 176.600 0.067 0.000 1.050 108 K CA 1.010 57.342 56.287 0.075 0.000 0.938 108 K CB -0.084 32.457 32.500 0.068 0.000 0.718 108 K HN -0.014 nan 8.250 nan 0.000 0.442 109 N N 0.461 119.205 118.700 0.073 0.000 2.106 109 N HA -0.126 4.612 4.740 -0.004 0.000 0.188 109 N C 1.723 177.275 175.510 0.070 0.000 1.029 109 N CA 0.894 53.985 53.050 0.068 0.000 0.848 109 N CB -0.219 38.316 38.487 0.079 0.000 1.007 109 N HN -0.107 nan 8.380 nan 0.000 0.423 110 V N 1.152 121.116 119.914 0.084 0.000 2.295 110 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 110 V C 2.110 178.246 176.094 0.070 0.000 1.049 110 V CA 1.641 63.993 62.300 0.086 0.000 1.024 110 V CB -0.734 31.155 31.823 0.110 0.000 0.648 110 V HN 0.399 nan 8.190 nan 0.000 0.447 111 N N 0.153 118.896 118.700 0.072 0.000 2.149 111 N HA -0.232 4.506 4.740 -0.004 0.000 0.188 111 N C 1.846 177.383 175.510 0.045 0.000 1.019 111 N CA 1.944 55.029 53.050 0.059 0.000 0.857 111 N CB -0.272 38.250 38.487 0.058 0.000 0.997 111 N HN 0.570 nan 8.380 nan 0.000 0.426 112 Q N 0.514 120.341 119.800 0.045 0.000 2.002 112 Q HA -0.129 4.209 4.340 -0.004 0.000 0.204 112 Q C 2.027 178.047 176.000 0.034 0.000 0.988 112 Q CA 2.866 58.691 55.803 0.037 0.000 0.843 112 Q CB -0.878 27.883 28.738 0.038 0.000 0.908 112 Q HN 0.449 nan 8.270 nan 0.000 0.420 113 S N -0.532 115.188 115.700 0.035 0.000 2.423 113 S HA -0.092 4.375 4.470 -0.004 0.000 0.231 113 S C 2.015 176.630 174.600 0.024 0.000 1.014 113 S CA 1.012 59.229 58.200 0.028 0.000 0.965 113 S CB -0.504 62.712 63.200 0.027 0.000 0.785 113 S HN 0.451 nan 8.310 nan 0.000 0.495 114 L N 0.501 121.738 121.223 0.024 0.000 2.056 114 L HA -0.005 4.333 4.340 -0.004 0.000 0.207 114 L C 2.636 179.536 176.870 0.049 0.000 1.078 114 L CA 1.200 56.049 54.840 0.014 0.000 0.749 114 L CB -0.489 41.579 42.059 0.014 0.000 0.901 114 L HN 0.346 nan 8.230 nan 0.000 0.433 115 L N -0.747 120.505 121.223 0.047 0.000 2.017 115 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 115 L C 2.714 179.633 176.870 0.081 0.000 1.073 115 L CA 1.165 56.041 54.840 0.059 0.000 0.745 115 L CB -0.625 41.451 42.059 0.030 0.000 0.894 115 L HN 0.300 nan 8.230 nan 0.000 0.432 116 E N 0.116 120.348 120.200 0.053 0.000 2.070 116 E HA -0.294 4.054 4.350 -0.004 0.000 0.197 116 E C 2.160 178.789 176.600 0.047 0.000 1.004 116 E CA 1.407 57.832 56.400 0.043 0.000 0.805 116 E CB -0.468 29.248 29.700 0.027 0.000 0.744 116 E HN 0.299 nan 8.360 nan 0.000 0.451 117 L N 1.190 122.441 121.223 0.047 0.000 2.083 117 L HA -0.180 4.157 4.340 -0.004 0.000 0.209 117 L C 2.446 179.348 176.870 0.053 0.000 1.083 117 L CA 1.841 56.703 54.840 0.037 0.000 0.752 117 L CB -0.658 41.415 42.059 0.023 0.000 0.899 117 L HN 0.212 nan 8.230 nan 0.000 0.433 118 H N -0.223 118.852 119.070 0.009 0.000 2.389 118 H HA -0.178 4.375 4.556 -0.004 0.000 0.299 118 H C 2.236 177.574 175.328 0.016 0.000 1.081 118 H CA 1.873 57.931 56.048 0.017 0.000 1.345 118 H CB 0.306 30.077 29.762 0.014 0.000 1.393 118 H HN 0.375 nan 8.280 nan 0.000 0.520 119 K N 0.195 120.678 120.400 0.139 0.000 2.032 119 K HA -0.153 4.164 4.320 -0.004 0.000 0.209 119 K C 2.364 178.969 176.600 0.008 0.000 1.048 119 K CA 1.343 57.680 56.287 0.083 0.000 0.927 119 K CB -0.171 32.370 32.500 0.069 0.000 0.712 119 K HN 0.146 nan 8.250 nan 0.000 0.441 120 L N 1.021 122.242 121.223 -0.003 0.000 1.989 120 L HA -0.152 4.186 4.340 -0.004 0.000 0.211 120 L C 2.200 179.041 176.870 -0.048 0.000 1.071 120 L CA 2.302 57.129 54.840 -0.023 0.000 0.749 120 L CB -1.001 41.046 42.059 -0.021 0.000 0.890 120 L HN 0.244 nan 8.230 nan 0.000 0.431 121 A N -1.680 121.093 122.820 -0.078 0.000 1.908 121 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 121 A C 2.287 179.809 177.584 -0.104 0.000 1.181 121 A CA 2.457 54.437 52.037 -0.095 0.000 0.627 121 A CB -1.328 17.584 19.000 -0.146 0.000 0.818 121 A HN 0.553 nan 8.150 nan 0.000 0.445 122 T N 0.115 114.585 114.554 -0.140 0.000 2.759 122 T HA -0.129 4.219 4.350 -0.004 0.000 0.269 122 T C 1.466 176.147 174.700 -0.032 0.000 1.042 122 T CA 1.587 63.638 62.100 -0.081 0.000 1.140 122 T CB -0.379 68.467 68.868 -0.036 0.000 0.864 122 T HN 0.498 nan 8.240 nan 0.000 0.455 123 D N 0.787 121.171 120.400 -0.026 0.000 2.149 123 D HA -0.016 4.622 4.640 -0.004 0.000 0.201 123 D C 1.793 178.082 176.300 -0.017 0.000 0.972 123 D CA 0.823 54.814 54.000 -0.015 0.000 0.835 123 D CB -0.024 40.768 40.800 -0.013 0.000 0.966 123 D HN 0.208 nan 8.370 nan 0.000 0.476 124 K N 1.091 121.476 120.400 -0.025 0.000 2.476 124 K HA 0.047 4.364 4.320 -0.004 0.000 0.196 124 K C 0.080 176.674 176.600 -0.010 0.000 1.025 124 K CA -0.283 55.991 56.287 -0.022 0.000 1.138 124 K CB -0.313 32.167 32.500 -0.034 0.000 0.860 124 K HN 0.072 nan 8.250 nan 0.000 0.515 125 N N 2.812 121.507 118.700 -0.009 0.000 2.699 125 N HA -0.206 4.532 4.740 -0.004 0.000 0.256 125 N C -0.891 174.627 175.510 0.014 0.000 0.993 125 N CA 0.749 53.799 53.050 0.001 0.000 0.759 125 N CB -0.552 37.938 38.487 0.006 0.000 0.906 125 N HN 0.282 nan 8.380 nan 0.000 0.541 126 D N 0.356 120.764 120.400 0.014 0.000 2.458 126 D HA 0.227 4.865 4.640 -0.004 0.000 0.258 126 D C -1.112 175.216 176.300 0.047 0.000 1.134 126 D CA -1.931 52.101 54.000 0.052 0.000 0.915 126 D CB 1.003 41.852 40.800 0.081 0.000 1.028 126 D HN 0.163 nan 8.370 nan 0.000 0.508 127 P HA -0.205 nan 4.420 nan 0.000 0.216 127 P C 1.316 178.657 177.300 0.068 0.000 1.150 127 P CA 1.143 64.272 63.100 0.047 0.000 0.837 127 P CB 0.383 32.114 31.700 0.051 0.000 0.786 128 H N 0.011 119.097 119.070 0.027 0.000 2.290 128 H HA -0.121 4.433 4.556 -0.004 0.000 0.298 128 H C 2.046 177.417 175.328 0.072 0.000 1.087 128 H CA 1.605 57.675 56.048 0.037 0.000 1.291 128 H CB -0.819 28.947 29.762 0.005 0.000 1.369 128 H HN -0.099 nan 8.280 nan 0.000 0.492 129 L N -0.011 121.311 121.223 0.165 0.000 2.042 129 L HA -0.195 4.142 4.340 -0.004 0.000 0.210 129 L C 2.381 179.293 176.870 0.070 0.000 1.076 129 L CA 1.643 56.572 54.840 0.148 0.000 0.749 129 L CB -0.833 41.327 42.059 0.169 0.000 0.893 129 L HN 0.536 nan 8.230 nan 0.000 0.432 130 C N -0.859 118.424 119.300 -0.029 0.000 2.429 130 C HA -0.135 4.322 4.460 -0.004 0.000 0.277 130 C C 2.476 177.529 174.990 0.104 0.000 1.262 130 C CA 0.900 59.866 59.018 -0.087 0.000 1.733 130 C CB -1.034 26.576 27.740 -0.217 0.000 2.010 130 C HN 0.639 nan 8.230 nan 0.000 0.483 131 D N -0.269 120.143 120.400 0.020 0.000 2.144 131 D HA -0.138 4.499 4.640 -0.004 0.000 0.200 131 D C 1.840 178.092 176.300 -0.079 0.000 0.978 131 D CA 0.868 54.853 54.000 -0.024 0.000 0.833 131 D CB -0.265 40.493 40.800 -0.070 0.000 0.961 131 D HN 0.415 nan 8.370 nan 0.000 0.470 132 F N 0.810 120.598 119.950 -0.269 0.000 2.102 132 F HA -0.135 4.390 4.527 -0.004 0.000 0.298 132 F C 1.907 177.665 175.800 -0.070 0.000 1.105 132 F CA 1.120 58.956 58.000 -0.273 0.000 1.239 132 F CB -0.160 38.725 39.000 -0.191 0.000 0.991 132 F HN -0.024 nan 8.300 nan 0.000 0.474 133 I N 0.375 120.989 120.570 0.073 0.000 2.202 133 I HA -0.232 3.936 4.170 -0.004 0.000 0.242 133 I C 2.322 178.477 176.117 0.062 0.000 1.091 133 I CA 1.267 62.630 61.300 0.106 0.000 1.368 133 I CB -1.680 36.435 38.000 0.192 0.000 1.058 133 I HN 0.235 nan 8.210 nan 0.000 0.410 134 E N 0.582 120.818 120.200 0.061 0.000 2.114 134 E HA -0.252 4.096 4.350 -0.004 0.000 0.199 134 E C 2.049 178.615 176.600 -0.056 0.000 1.008 134 E CA 2.699 59.099 56.400 -0.000 0.000 0.810 134 E CB 0.041 29.755 29.700 0.024 0.000 0.739 134 E HN 0.635 nan 8.360 nan 0.000 0.456 135 T N -2.541 111.931 114.554 -0.137 0.000 2.983 135 T HA -0.001 4.346 4.350 -0.004 0.000 0.250 135 T C 1.459 176.098 174.700 -0.101 0.000 1.037 135 T CA 0.718 62.731 62.100 -0.145 0.000 1.142 135 T CB -0.384 68.360 68.868 -0.206 0.000 0.876 135 T HN 0.308 nan 8.240 nan 0.000 0.455 136 H N -0.617 118.275 119.070 -0.296 0.000 2.548 136 H HA 0.234 4.788 4.556 -0.004 0.000 0.265 136 H C 0.754 175.579 175.328 -0.837 0.000 0.969 136 H CA 0.482 56.194 56.048 -0.561 0.000 1.155 136 H CB 0.252 29.502 29.762 -0.854 0.000 1.394 136 H HN 0.384 nan 8.280 nan 0.000 0.570 137 Y N -1.614 118.598 120.300 -0.147 0.000 3.006 137 Y HA 0.077 4.625 4.550 -0.003 0.000 0.236 137 Y C 1.875 177.716 175.900 -0.099 0.000 1.088 137 Y CA -0.317 57.684 58.100 -0.165 0.000 1.307 137 Y CB 0.045 38.405 38.460 -0.166 0.000 1.445 137 Y HN -0.085 nan 8.280 nan 0.000 0.433 138 L N 0.906 122.182 121.223 0.088 0.000 2.081 138 L HA -0.255 4.083 4.340 -0.004 0.000 0.212 138 L C 1.603 178.473 176.870 0.001 0.000 1.080 138 L CA 1.625 56.480 54.840 0.024 0.000 0.754 138 L CB -0.447 41.598 42.059 -0.023 0.000 0.893 138 L HN 0.392 nan 8.230 nan 0.000 0.433 139 N N -0.600 118.091 118.700 -0.014 0.000 2.171 139 N HA -0.122 4.615 4.740 -0.004 0.000 0.184 139 N C 1.923 177.427 175.510 -0.010 0.000 1.021 139 N CA 1.505 54.545 53.050 -0.017 0.000 0.854 139 N CB -0.566 37.907 38.487 -0.024 0.000 0.994 139 N HN 0.351 nan 8.380 nan 0.000 0.426 140 C N 1.574 120.859 119.300 -0.025 0.000 2.436 140 C HA -0.042 4.416 4.460 -0.004 0.000 0.277 140 C C 2.782 177.790 174.990 0.031 0.000 1.241 140 C CA 0.511 59.527 59.018 -0.003 0.000 1.721 140 C CB -0.779 26.942 27.740 -0.032 0.000 2.043 140 C HN 0.440 nan 8.230 nan 0.000 0.472 141 Q N 0.332 120.152 119.800 0.034 0.000 2.096 141 Q HA -0.138 4.200 4.340 -0.004 0.000 0.204 141 Q C 2.394 178.424 176.000 0.050 0.000 0.982 141 Q CA 1.355 57.195 55.803 0.061 0.000 0.850 141 Q CB -0.887 27.891 28.738 0.067 0.000 0.901 141 Q HN 0.597 nan 8.270 nan 0.000 0.422 142 V N -0.014 119.918 119.914 0.029 0.000 2.343 142 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 142 V C 2.493 178.600 176.094 0.021 0.000 1.051 142 V CA 1.575 63.888 62.300 0.021 0.000 1.036 142 V CB -0.608 31.219 31.823 0.006 0.000 0.654 142 V HN 0.367 nan 8.190 nan 0.000 0.451 143 C N -0.112 119.199 119.300 0.019 0.000 2.446 143 C HA -0.046 4.412 4.460 -0.004 0.000 0.277 143 C C 3.073 178.081 174.990 0.029 0.000 1.275 143 C CA 0.665 59.693 59.018 0.016 0.000 1.727 143 C CB -1.245 26.503 27.740 0.013 0.000 2.010 143 C HN 0.641 nan 8.230 nan 0.000 0.486 144 A N 1.034 123.886 122.820 0.054 0.000 1.865 144 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 144 A C 1.969 179.604 177.584 0.085 0.000 1.191 144 A CA 1.793 53.882 52.037 0.086 0.000 0.623 144 A CB -0.544 18.528 19.000 0.119 0.000 0.826 144 A HN 0.470 nan 8.150 nan 0.000 0.444 145 I N -0.053 120.562 120.570 0.074 0.000 2.127 145 I HA -0.225 3.943 4.170 -0.004 0.000 0.241 145 I C 2.386 178.523 176.117 0.035 0.000 1.075 145 I CA 2.137 63.477 61.300 0.067 0.000 1.334 145 I CB -1.345 36.688 38.000 0.055 0.000 1.040 145 I HN 0.334 nan 8.210 nan 0.000 0.405 146 K N 1.114 121.522 120.400 0.013 0.000 2.074 146 K HA -0.173 4.144 4.320 -0.004 0.000 0.209 146 K C 2.286 178.850 176.600 -0.060 0.000 1.048 146 K CA 1.777 58.055 56.287 -0.015 0.000 0.926 146 K CB -0.685 31.806 32.500 -0.015 0.000 0.713 146 K HN 0.316 nan 8.250 nan 0.000 0.444 147 C N -0.012 119.245 119.300 -0.072 0.000 2.473 147 C HA -0.007 4.450 4.460 -0.004 0.000 0.279 147 C C 2.550 177.336 174.990 -0.340 0.000 1.250 147 C CA 0.771 59.665 59.018 -0.207 0.000 1.713 147 C CB -1.005 26.677 27.740 -0.096 0.000 2.066 147 C HN 0.518 nan 8.230 nan 0.000 0.474 148 L N 0.738 121.929 121.223 -0.054 0.000 2.042 148 L HA -0.095 4.243 4.340 -0.004 0.000 0.210 148 L C 2.772 179.665 176.870 0.040 0.000 1.076 148 L CA 1.760 56.657 54.840 0.096 0.000 0.749 148 L CB -1.201 40.980 42.059 0.204 0.000 0.893 148 L HN 0.558 nan 8.230 nan 0.000 0.432 149 G N -0.206 108.598 108.800 0.006 0.000 2.476 149 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.218 149 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.218 149 G C 1.113 176.005 174.900 -0.014 0.000 1.164 149 G CA 1.118 46.224 45.100 0.010 0.000 0.768 149 G HN 0.307 nan 8.290 nan 0.000 0.560 150 D N -0.085 120.265 120.400 -0.082 0.000 2.123 150 D HA -0.076 4.562 4.640 -0.004 0.000 0.196 150 D C 2.270 178.573 176.300 0.005 0.000 0.992 150 D CA 0.870 54.826 54.000 -0.074 0.000 0.833 150 D CB -0.344 40.370 40.800 -0.143 0.000 0.954 150 D HN 0.325 nan 8.370 nan 0.000 0.455 151 H N 0.086 119.181 119.070 0.041 0.000 2.293 151 H HA -0.038 4.516 4.556 -0.004 0.000 0.300 151 H C 2.467 177.727 175.328 -0.112 0.000 1.082 151 H CA 0.725 56.784 56.048 0.017 0.000 1.308 151 H CB -0.731 29.044 29.762 0.023 0.000 1.375 151 H HN 0.025 nan 8.280 nan 0.000 0.495 152 V N 0.769 120.732 119.914 0.083 0.000 2.282 152 V HA -0.284 3.834 4.120 -0.004 0.000 0.249 152 V C 2.511 178.599 176.094 -0.009 0.000 1.057 152 V CA 2.371 64.684 62.300 0.021 0.000 1.032 152 V CB -1.009 30.847 31.823 0.054 0.000 0.645 152 V HN 0.461 nan 8.190 nan 0.000 0.447 153 T N 0.058 114.619 114.554 0.012 0.000 2.665 153 T HA -0.254 4.094 4.350 -0.004 0.000 0.268 153 T C 1.724 176.425 174.700 0.002 0.000 1.035 153 T CA 2.259 64.365 62.100 0.009 0.000 1.151 153 T CB -0.533 68.344 68.868 0.015 0.000 0.862 153 T HN 0.602 nan 8.240 nan 0.000 0.438 154 N N 0.444 119.150 118.700 0.011 0.000 2.142 154 N HA 0.047 4.785 4.740 -0.004 0.000 0.186 154 N C 1.837 177.312 175.510 -0.058 0.000 1.023 154 N CA 0.774 53.837 53.050 0.023 0.000 0.852 154 N CB -0.259 38.314 38.487 0.144 0.000 0.998 154 N HN 0.242 nan 8.380 nan 0.000 0.424 155 L N 0.732 121.830 121.223 -0.209 0.000 2.017 155 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 155 L C 2.454 179.277 176.870 -0.077 0.000 1.073 155 L CA 1.238 55.940 54.840 -0.229 0.000 0.745 155 L CB -0.291 41.578 42.059 -0.317 0.000 0.894 155 L HN 0.175 nan 8.230 nan 0.000 0.432 156 R N 0.103 120.574 120.500 -0.047 0.000 2.080 156 R HA -0.184 4.154 4.340 -0.004 0.000 0.236 156 R C 2.284 178.584 176.300 -0.000 0.000 1.137 156 R CA 1.517 57.610 56.100 -0.012 0.000 0.943 156 R CB -0.259 30.040 30.300 -0.002 0.000 0.846 156 R HN 0.296 nan 8.270 nan 0.000 0.431 157 K N -0.007 120.394 120.400 0.003 0.000 2.280 157 K HA -0.097 4.220 4.320 -0.004 0.000 0.202 157 K C 1.930 178.542 176.600 0.021 0.000 1.047 157 K CA 1.177 57.472 56.287 0.014 0.000 0.942 157 K CB 0.021 32.532 32.500 0.017 0.000 0.739 157 K HN 0.236 nan 8.250 nan 0.000 0.457 158 M N -1.563 118.051 119.600 0.023 0.000 2.476 158 M HA 0.032 4.510 4.480 -0.004 0.000 0.262 158 M C 1.232 177.557 176.300 0.041 0.000 1.111 158 M CA 1.059 56.384 55.300 0.042 0.000 1.127 158 M CB 0.866 33.505 32.600 0.066 0.000 1.376 158 M HN 0.398 nan 8.290 nan 0.000 0.465 159 G N -0.281 108.536 108.800 0.029 0.000 2.672 159 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.197 159 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.197 159 G C 0.146 175.063 174.900 0.028 0.000 0.995 159 G CA -0.264 44.854 45.100 0.031 0.000 0.754 159 G HN 0.566 nan 8.290 nan 0.000 0.505 160 A N 0.909 123.742 122.820 0.021 0.000 2.511 160 A HA 0.604 4.922 4.320 -0.004 0.000 0.242 160 A C -0.604 176.990 177.584 0.017 0.000 1.069 160 A CA 0.203 52.251 52.037 0.019 0.000 0.763 160 A CB 0.484 19.482 19.000 -0.002 0.000 1.001 160 A HN 0.106 nan 8.150 nan 0.000 0.498 161 P HA 0.103 nan 4.420 nan 0.000 0.257 161 P C 1.018 178.337 177.300 0.032 0.000 1.241 161 P CA 0.216 63.334 63.100 0.031 0.000 0.816 161 P CB 0.383 32.103 31.700 0.033 0.000 1.150 162 E N 0.212 120.428 120.200 0.027 0.000 2.147 162 E HA -0.143 4.205 4.350 -0.004 0.000 0.199 162 E C 0.370 176.988 176.600 0.031 0.000 1.005 162 E CA 0.820 57.235 56.400 0.026 0.000 0.810 162 E CB -0.081 29.632 29.700 0.022 0.000 0.736 162 E HN 0.068 nan 8.360 nan 0.000 0.460 163 S N -1.542 114.180 115.700 0.038 0.000 2.442 163 S HA 0.397 4.865 4.470 -0.004 0.000 0.297 163 S C 0.615 175.252 174.600 0.062 0.000 1.131 163 S CA -0.192 58.036 58.200 0.047 0.000 1.092 163 S CB 1.616 64.847 63.200 0.052 0.000 0.998 163 S HN 0.271 nan 8.310 nan 0.000 0.478 164 G N 3.839 112.675 108.800 0.060 0.000 2.551 164 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.216 164 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.216 164 G C 1.115 176.085 174.900 0.116 0.000 1.137 164 G CA 0.208 45.354 45.100 0.076 0.000 0.798 164 G HN 0.643 nan 8.290 nan 0.000 0.536 165 L N 1.241 122.526 121.223 0.104 0.000 2.141 165 L HA 0.249 4.587 4.340 -0.004 0.000 0.209 165 L C 2.999 179.997 176.870 0.213 0.000 1.094 165 L CA 1.688 56.618 54.840 0.149 0.000 0.763 165 L CB -0.475 41.645 42.059 0.102 0.000 0.908 165 L HN 0.209 nan 8.230 nan 0.000 0.437 166 A N -0.528 122.388 122.820 0.160 0.000 1.865 166 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 166 A C 2.149 179.870 177.584 0.229 0.000 1.191 166 A CA 1.983 54.120 52.037 0.165 0.000 0.623 166 A CB -0.667 18.396 19.000 0.104 0.000 0.826 166 A HN 0.577 nan 8.150 nan 0.000 0.444 167 E N -1.756 118.573 120.200 0.214 0.000 2.110 167 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 167 E C 1.897 178.719 176.600 0.369 0.000 0.988 167 E CA 1.442 58.012 56.400 0.283 0.000 0.804 167 E CB -0.340 29.449 29.700 0.149 0.000 0.745 167 E HN 0.801 nan 8.360 nan 0.000 0.458 168 Y N 1.612 122.021 120.300 0.182 0.000 2.145 168 Y HA -0.180 4.368 4.550 -0.004 0.000 0.286 168 Y C 2.026 178.006 175.900 0.133 0.000 1.145 168 Y CA 1.425 59.611 58.100 0.145 0.000 1.148 168 Y CB -0.230 38.286 38.460 0.092 0.000 0.981 168 Y HN -0.088 nan 8.280 nan 0.000 0.507 169 L N -1.180 120.152 121.223 0.182 0.000 2.291 169 L HA -0.144 4.194 4.340 -0.004 0.000 0.214 169 L C 2.147 179.098 176.870 0.134 0.000 1.120 169 L CA 1.034 55.950 54.840 0.125 0.000 0.799 169 L CB -0.562 41.671 42.059 0.290 0.000 0.925 169 L HN 0.288 nan 8.230 nan 0.000 0.446 170 F N 0.896 120.869 119.950 0.038 0.000 2.367 170 F HA -0.142 4.383 4.527 -0.003 0.000 0.298 170 F C 2.048 177.747 175.800 -0.168 0.000 1.094 170 F CA 1.331 59.319 58.000 -0.019 0.000 1.409 170 F CB -0.003 39.018 39.000 0.034 0.000 1.064 170 F HN 0.084 nan 8.300 nan 0.000 0.528 171 D N 0.042 120.413 120.400 -0.048 0.000 2.097 171 D HA -0.167 4.471 4.640 -0.004 0.000 0.197 171 D C 2.045 178.091 176.300 -0.425 0.000 0.984 171 D CA 1.347 55.202 54.000 -0.242 0.000 0.826 171 D CB 0.102 40.897 40.800 -0.010 0.000 0.973 171 D HN 0.015 nan 8.370 nan 0.000 0.460 172 K N -0.340 119.783 120.400 -0.461 0.000 2.076 172 K HA -0.054 4.263 4.320 -0.004 0.000 0.204 172 K C 2.199 178.475 176.600 -0.539 0.000 1.051 172 K CA 1.020 56.985 56.287 -0.536 0.000 0.949 172 K CB -0.589 31.500 32.500 -0.686 0.000 0.726 172 K HN 0.453 nan 8.250 nan 0.000 0.443 173 H N 0.034 118.921 119.070 -0.304 0.000 2.384 173 H HA 0.074 4.627 4.556 -0.004 0.000 0.300 173 H C 1.733 176.842 175.328 -0.364 0.000 1.057 173 H CA 1.309 57.196 56.048 -0.269 0.000 1.370 173 H CB 0.219 29.875 29.762 -0.176 0.000 1.417 173 H HN 0.116 nan 8.280 nan 0.000 0.527 174 T N 0.878 115.128 114.554 -0.507 0.000 2.953 174 T HA 0.117 4.465 4.350 -0.004 0.000 0.247 174 T C 2.053 176.343 174.700 -0.684 0.000 1.029 174 T CA 0.226 61.928 62.100 -0.664 0.000 1.144 174 T CB 0.066 68.229 68.868 -1.175 0.000 0.870 174 T HN 0.099 nan 8.240 nan 0.000 0.446 175 L N 0.871 121.567 121.223 -0.877 0.000 2.592 175 L HA 0.355 4.693 4.340 -0.004 0.000 0.227 175 L C 1.236 177.841 176.870 -0.443 0.000 1.127 175 L CA -0.438 53.984 54.840 -0.697 0.000 0.884 175 L CB -0.158 41.346 42.059 -0.925 0.000 1.065 175 L HN 0.178 nan 8.230 nan 0.000 0.457 176 G N 0.000 108.567 108.800 -0.389 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 176 G CA 0.000 44.928 45.100 -0.286 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925