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 2z6m_1_D 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 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.115 62.100 0.025 0.000 1.349 5 T CB 0.000 68.881 68.868 0.022 0.000 0.612 6 S N 1.114 116.829 115.700 0.024 0.000 2.565 6 S HA 0.127 4.595 4.470 -0.004 0.000 0.276 6 S C 1.613 176.216 174.600 0.005 0.000 1.326 6 S CA -0.240 57.968 58.200 0.013 0.000 1.045 6 S CB 0.747 63.956 63.200 0.014 0.000 0.918 6 S HN 0.769 nan 8.310 nan 0.000 0.505 7 Q N 3.435 123.233 119.800 -0.004 0.000 2.291 7 Q HA -0.065 4.273 4.340 -0.004 0.000 0.205 7 Q C 1.446 177.436 176.000 -0.016 0.000 0.970 7 Q CA 1.686 57.484 55.803 -0.008 0.000 0.876 7 Q CB -0.473 28.259 28.738 -0.010 0.000 0.935 7 Q HN 0.669 nan 8.270 nan 0.000 0.455 8 V N -1.802 118.097 119.914 -0.025 0.000 3.506 8 V HA 0.175 4.292 4.120 -0.004 0.000 0.263 8 V C 1.157 177.221 176.094 -0.050 0.000 1.203 8 V CA -0.086 62.187 62.300 -0.045 0.000 1.133 8 V CB -0.600 31.184 31.823 -0.065 0.000 0.802 8 V HN 0.189 nan 8.190 nan 0.000 0.459 9 R N 1.857 122.344 120.500 -0.021 0.000 2.538 9 R HA 0.245 4.582 4.340 -0.004 0.000 0.282 9 R C -0.156 176.149 176.300 0.009 0.000 1.009 9 R CA 0.530 56.635 56.100 0.007 0.000 1.063 9 R CB 0.072 30.406 30.300 0.058 0.000 0.945 9 R HN 0.763 nan 8.270 nan 0.000 0.414 10 Q N 3.682 123.490 119.800 0.014 0.000 2.364 10 Q HA 0.054 4.392 4.340 -0.004 0.000 0.257 10 Q C -1.105 174.920 176.000 0.042 0.000 0.956 10 Q CA -0.498 55.313 55.803 0.014 0.000 0.924 10 Q CB 1.136 29.862 28.738 -0.021 0.000 1.413 10 Q HN 0.827 nan 8.270 nan 0.000 0.418 11 N N 2.066 120.801 118.700 0.058 0.000 2.721 11 N HA -0.262 4.476 4.740 -0.004 0.000 0.249 11 N C -2.045 173.557 175.510 0.154 0.000 1.072 11 N CA 1.054 54.148 53.050 0.074 0.000 0.710 11 N CB -0.726 37.791 38.487 0.050 0.000 0.993 11 N HN 0.551 nan 8.380 nan 0.000 0.547 12 Y N 0.999 121.290 120.300 -0.016 0.000 2.712 12 Y HA 0.338 4.886 4.550 -0.003 0.000 0.328 12 Y C -0.089 175.807 175.900 -0.007 0.000 0.995 12 Y CA -1.740 56.353 58.100 -0.012 0.000 1.283 12 Y CB 0.075 38.522 38.460 -0.021 0.000 1.092 12 Y HN 0.134 nan 8.280 nan 0.000 0.519 13 D N 3.628 123.938 120.400 -0.151 0.000 2.443 13 D HA -0.074 4.564 4.640 -0.004 0.000 0.239 13 D C 1.102 177.212 176.300 -0.317 0.000 1.136 13 D CA 0.342 54.233 54.000 -0.181 0.000 0.879 13 D CB 1.217 41.949 40.800 -0.114 0.000 1.195 13 D HN 0.842 nan 8.370 nan 0.000 0.443 14 Q N 2.519 122.200 119.800 -0.198 0.000 2.234 14 Q HA -0.202 4.136 4.340 -0.004 0.000 0.206 14 Q C 0.557 176.452 176.000 -0.175 0.000 0.980 14 Q CA 1.329 57.024 55.803 -0.181 0.000 0.869 14 Q CB 0.126 28.807 28.738 -0.094 0.000 0.912 14 Q HN 0.437 nan 8.270 nan 0.000 0.436 15 D N 0.595 120.903 120.400 -0.153 0.000 2.162 15 D HA -0.030 4.608 4.640 -0.004 0.000 0.203 15 D C 1.894 178.110 176.300 -0.140 0.000 0.967 15 D CA 1.099 55.030 54.000 -0.116 0.000 0.840 15 D CB 0.067 40.818 40.800 -0.081 0.000 0.972 15 D HN 0.252 nan 8.370 nan 0.000 0.482 16 S N 0.832 116.403 115.700 -0.214 0.000 2.356 16 S HA -0.193 4.275 4.470 -0.004 0.000 0.223 16 S C 1.873 176.323 174.600 -0.249 0.000 1.032 16 S CA 1.181 59.253 58.200 -0.214 0.000 1.005 16 S CB -0.156 62.879 63.200 -0.274 0.000 0.867 16 S HN 0.386 nan 8.310 nan 0.000 0.449 17 E N 1.366 121.273 120.200 -0.488 0.000 2.070 17 E HA -0.211 4.137 4.350 -0.004 0.000 0.197 17 E C 2.060 178.630 176.600 -0.049 0.000 1.004 17 E CA 1.266 57.498 56.400 -0.281 0.000 0.805 17 E CB -0.316 29.210 29.700 -0.288 0.000 0.744 17 E HN 0.471 nan 8.360 nan 0.000 0.451 18 A N 0.900 123.682 122.820 -0.064 0.000 1.930 18 A HA -0.023 4.295 4.320 -0.004 0.000 0.217 18 A C 2.369 179.952 177.584 -0.001 0.000 1.175 18 A CA 1.669 53.698 52.037 -0.013 0.000 0.627 18 A CB -0.666 18.311 19.000 -0.037 0.000 0.815 18 A HN 0.444 nan 8.150 nan 0.000 0.443 19 A N -0.207 122.602 122.820 -0.019 0.000 1.930 19 A HA 0.013 4.330 4.320 -0.004 0.000 0.217 19 A C 1.967 179.563 177.584 0.020 0.000 1.175 19 A CA 1.364 53.399 52.037 -0.003 0.000 0.627 19 A CB -0.394 18.598 19.000 -0.013 0.000 0.815 19 A HN 0.384 nan 8.150 nan 0.000 0.443 20 I N 0.838 121.432 120.570 0.040 0.000 2.286 20 I HA -0.201 3.967 4.170 -0.004 0.000 0.248 20 I C 1.970 178.128 176.117 0.070 0.000 1.115 20 I CA 1.162 62.502 61.300 0.066 0.000 1.392 20 I CB -1.397 36.680 38.000 0.128 0.000 1.065 20 I HN 0.386 nan 8.210 nan 0.000 0.418 21 N N 0.695 119.443 118.700 0.080 0.000 2.188 21 N HA -0.165 4.573 4.740 -0.004 0.000 0.184 21 N C 1.985 177.540 175.510 0.074 0.000 1.018 21 N CA 0.993 54.100 53.050 0.094 0.000 0.858 21 N CB -0.099 38.468 38.487 0.133 0.000 0.989 21 N HN 0.359 nan 8.380 nan 0.000 0.426 22 R N 0.806 121.338 120.500 0.052 0.000 2.081 22 R HA -0.131 4.207 4.340 -0.004 0.000 0.235 22 R C 2.190 178.516 176.300 0.043 0.000 1.131 22 R CA 1.266 57.389 56.100 0.038 0.000 0.960 22 R CB -0.097 30.214 30.300 0.019 0.000 0.856 22 R HN 0.112 nan 8.270 nan 0.000 0.436 23 Q N 0.804 120.627 119.800 0.039 0.000 2.084 23 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 23 Q C 1.804 177.847 176.000 0.071 0.000 0.978 23 Q CA 1.589 57.414 55.803 0.037 0.000 0.844 23 Q CB -0.164 28.570 28.738 -0.006 0.000 0.898 23 Q HN 0.364 nan 8.270 nan 0.000 0.426 24 I N 0.639 121.257 120.570 0.080 0.000 2.151 24 I HA -0.324 3.843 4.170 -0.004 0.000 0.243 24 I C 2.375 178.559 176.117 0.110 0.000 1.080 24 I CA 1.527 62.889 61.300 0.104 0.000 1.339 24 I CB -0.541 37.516 38.000 0.094 0.000 1.039 24 I HN 0.410 nan 8.210 nan 0.000 0.409 25 N N 1.124 119.881 118.700 0.096 0.000 2.244 25 N HA -0.188 4.550 4.740 -0.004 0.000 0.183 25 N C 1.968 177.560 175.510 0.137 0.000 1.016 25 N CA 1.127 54.238 53.050 0.102 0.000 0.866 25 N CB 0.054 38.586 38.487 0.075 0.000 0.980 25 N HN 0.207 nan 8.380 nan 0.000 0.430 26 L N 2.042 123.338 121.223 0.123 0.000 2.056 26 L HA -0.027 4.311 4.340 -0.004 0.000 0.207 26 L C 2.102 179.107 176.870 0.224 0.000 1.078 26 L CA 1.639 56.574 54.840 0.159 0.000 0.749 26 L CB -0.692 41.430 42.059 0.105 0.000 0.901 26 L HN 0.042 nan 8.230 nan 0.000 0.433 27 E N -0.144 120.172 120.200 0.194 0.000 2.077 27 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 27 E C 2.335 179.051 176.600 0.195 0.000 0.989 27 E CA 1.444 57.977 56.400 0.221 0.000 0.800 27 E CB -0.412 29.440 29.700 0.253 0.000 0.746 27 E HN 0.521 nan 8.360 nan 0.000 0.452 28 L N 0.151 121.478 121.223 0.173 0.000 2.083 28 L HA -0.205 4.132 4.340 -0.004 0.000 0.209 28 L C 2.601 179.571 176.870 0.168 0.000 1.083 28 L CA 1.174 56.096 54.840 0.136 0.000 0.752 28 L CB -0.497 41.624 42.059 0.103 0.000 0.899 28 L HN 0.131 nan 8.230 nan 0.000 0.433 29 Y N 0.742 121.102 120.300 0.100 0.000 2.114 29 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 29 Y C 2.502 178.472 175.900 0.118 0.000 1.143 29 Y CA 1.349 59.526 58.100 0.127 0.000 1.135 29 Y CB -0.460 38.058 38.460 0.097 0.000 0.980 29 Y HN 0.089 nan 8.280 nan 0.000 0.499 30 A N -0.544 122.308 122.820 0.052 0.000 1.892 30 A HA -0.279 4.039 4.320 -0.004 0.000 0.218 30 A C 2.530 180.051 177.584 -0.105 0.000 1.188 30 A CA 2.312 54.284 52.037 -0.108 0.000 0.631 30 A CB -1.623 17.428 19.000 0.085 0.000 0.822 30 A HN 0.569 nan 8.150 nan 0.000 0.447 31 S N -2.006 113.733 115.700 0.066 0.000 2.374 31 S HA -0.237 4.231 4.470 -0.004 0.000 0.227 31 S C 1.948 176.613 174.600 0.109 0.000 1.037 31 S CA 1.881 60.147 58.200 0.110 0.000 1.024 31 S CB -0.541 62.710 63.200 0.085 0.000 0.861 31 S HN 0.624 nan 8.310 nan 0.000 0.456 32 Y N 2.005 122.239 120.300 -0.111 0.000 2.293 32 Y HA 0.010 4.558 4.550 -0.004 0.000 0.291 32 Y C 2.291 178.082 175.900 -0.182 0.000 1.137 32 Y CA 0.688 58.717 58.100 -0.118 0.000 1.202 32 Y CB -0.760 37.637 38.460 -0.105 0.000 0.990 32 Y HN 0.153 nan 8.280 nan 0.000 0.537 33 V N -1.017 118.719 119.914 -0.297 0.000 2.358 33 V HA -0.335 3.783 4.120 -0.004 0.000 0.246 33 V C 1.999 177.830 176.094 -0.439 0.000 1.047 33 V CA 2.051 64.079 62.300 -0.454 0.000 1.035 33 V CB -1.074 30.362 31.823 -0.644 0.000 0.658 33 V HN 0.366 nan 8.190 nan 0.000 0.452 34 Y N -0.802 119.354 120.300 -0.241 0.000 2.293 34 Y HA -0.186 4.362 4.550 -0.003 0.000 0.291 34 Y C 2.321 178.158 175.900 -0.105 0.000 1.137 34 Y CA 1.074 59.046 58.100 -0.214 0.000 1.202 34 Y CB -0.114 38.292 38.460 -0.090 0.000 0.990 34 Y HN 0.218 nan 8.280 nan 0.000 0.537 35 L N -0.541 120.756 121.223 0.122 0.000 2.017 35 L HA -0.209 4.129 4.340 -0.004 0.000 0.208 35 L C 2.572 179.568 176.870 0.209 0.000 1.073 35 L CA 2.022 56.975 54.840 0.188 0.000 0.745 35 L CB -1.173 41.020 42.059 0.223 0.000 0.894 35 L HN 0.138 nan 8.230 nan 0.000 0.432 36 S N -1.029 114.704 115.700 0.056 0.000 2.356 36 S HA -0.271 4.197 4.470 -0.004 0.000 0.223 36 S C 2.131 176.814 174.600 0.140 0.000 1.032 36 S CA 1.880 60.144 58.200 0.107 0.000 1.005 36 S CB -0.325 62.927 63.200 0.088 0.000 0.867 36 S HN 0.515 nan 8.310 nan 0.000 0.449 37 M N 0.825 120.276 119.600 -0.249 0.000 2.080 37 M HA -0.122 4.356 4.480 -0.004 0.000 0.260 37 M C 2.492 178.878 176.300 0.144 0.000 1.068 37 M CA 1.896 56.874 55.300 -0.537 0.000 1.109 37 M CB -0.511 31.434 32.600 -1.091 0.000 1.342 37 M HN 0.528 nan 8.290 nan 0.000 0.405 38 S N -0.353 115.487 115.700 0.234 0.000 2.377 38 S HA -0.238 4.229 4.470 -0.004 0.000 0.224 38 S C 1.640 176.358 174.600 0.197 0.000 1.042 38 S CA 1.744 60.134 58.200 0.317 0.000 1.086 38 S CB -0.612 62.676 63.200 0.147 0.000 0.995 38 S HN 0.549 nan 8.310 nan 0.000 0.428 39 Y N 0.237 120.678 120.300 0.234 0.000 2.639 39 Y HA 0.014 4.562 4.550 -0.004 0.000 0.297 39 Y C 2.043 178.042 175.900 0.165 0.000 1.151 39 Y CA 0.866 59.076 58.100 0.183 0.000 1.335 39 Y CB -0.606 37.935 38.460 0.136 0.000 0.994 39 Y HN 0.556 nan 8.280 nan 0.000 0.548 40 Y N -0.821 119.580 120.300 0.168 0.000 2.220 40 Y HA -0.180 4.368 4.550 -0.004 0.000 0.291 40 Y C 1.334 177.149 175.900 -0.143 0.000 1.129 40 Y CA 1.184 59.279 58.100 -0.007 0.000 1.161 40 Y CB -0.767 37.652 38.460 -0.068 0.000 0.997 40 Y HN 0.064 nan 8.280 nan 0.000 0.522 41 F N 0.014 119.930 119.950 -0.057 0.000 2.811 41 F HA 0.051 4.576 4.527 -0.003 0.000 0.301 41 F C 1.746 177.496 175.800 -0.085 0.000 1.151 41 F CA 1.015 58.938 58.000 -0.129 0.000 1.412 41 F CB -0.197 38.872 39.000 0.115 0.000 1.113 41 F HN 0.120 nan 8.300 nan 0.000 0.579 42 D N 0.013 120.452 120.400 0.065 0.000 2.348 42 D HA -0.006 4.632 4.640 -0.004 0.000 0.211 42 D C 0.798 177.113 176.300 0.026 0.000 0.998 42 D CA 0.125 54.152 54.000 0.045 0.000 0.873 42 D CB 0.213 41.025 40.800 0.020 0.000 0.925 42 D HN 0.027 nan 8.370 nan 0.000 0.524 43 R N 1.024 121.495 120.500 -0.049 0.000 2.623 43 R HA 0.029 4.366 4.340 -0.004 0.000 0.271 43 R C 1.291 177.561 176.300 -0.051 0.000 1.043 43 R CA 0.561 56.625 56.100 -0.059 0.000 1.083 43 R CB 0.487 30.696 30.300 -0.152 0.000 0.974 43 R HN 0.318 nan 8.270 nan 0.000 0.436 44 D N 1.957 122.347 120.400 -0.017 0.000 2.309 44 D HA -0.170 4.467 4.640 -0.004 0.000 0.212 44 D C 0.305 176.593 176.300 -0.021 0.000 0.968 44 D CA 1.036 55.032 54.000 -0.007 0.000 0.882 44 D CB 0.027 40.831 40.800 0.006 0.000 0.918 44 D HN 0.597 nan 8.370 nan 0.000 0.503 45 D N 0.216 120.588 120.400 -0.046 0.000 2.340 45 D HA 0.012 4.650 4.640 -0.004 0.000 0.217 45 D C 1.572 177.823 176.300 -0.081 0.000 1.081 45 D CA -0.172 53.799 54.000 -0.047 0.000 0.842 45 D CB 0.510 41.290 40.800 -0.033 0.000 0.934 45 D HN 0.259 nan 8.370 nan 0.000 0.511 46 V N -0.013 119.823 119.914 -0.130 0.000 3.029 46 V HA 0.373 4.491 4.120 -0.004 0.000 0.230 46 V C 0.973 177.047 176.094 -0.034 0.000 1.254 46 V CA 0.153 62.350 62.300 -0.173 0.000 1.276 46 V CB -0.554 30.960 31.823 -0.514 0.000 1.080 46 V HN 0.305 nan 8.190 nan 0.000 0.495 47 A N 1.380 124.191 122.820 -0.015 0.000 2.091 47 A HA -0.194 4.124 4.320 -0.004 0.000 0.270 47 A C -0.212 177.444 177.584 0.121 0.000 1.368 47 A CA 0.981 53.052 52.037 0.057 0.000 0.745 47 A CB -1.769 17.263 19.000 0.053 0.000 1.173 47 A HN 0.534 nan 8.150 nan 0.000 0.322 48 L N 1.686 123.010 121.223 0.168 0.000 2.514 48 L HA 0.266 4.603 4.340 -0.004 0.000 0.257 48 L C 1.166 178.148 176.870 0.188 0.000 1.101 48 L CA -0.927 54.032 54.840 0.199 0.000 0.911 48 L CB 1.187 43.384 42.059 0.231 0.000 1.162 48 L HN 0.340 nan 8.230 nan 0.000 0.477 49 K N 0.691 121.149 120.400 0.096 0.000 2.097 49 K HA -0.053 4.264 4.320 -0.004 0.000 0.206 49 K C 1.400 178.007 176.600 0.011 0.000 1.049 49 K CA 1.274 57.590 56.287 0.049 0.000 0.933 49 K CB 0.103 32.610 32.500 0.011 0.000 0.717 49 K HN 0.489 nan 8.250 nan 0.000 0.442 50 N N 0.041 118.719 118.700 -0.037 0.000 2.309 50 N HA -0.078 4.659 4.740 -0.004 0.000 0.182 50 N C 1.827 177.223 175.510 -0.191 0.000 1.018 50 N CA 0.735 53.700 53.050 -0.142 0.000 0.876 50 N CB -0.248 38.092 38.487 -0.245 0.000 0.972 50 N HN 0.113 nan 8.380 nan 0.000 0.434 51 F N 1.600 121.400 119.950 -0.250 0.000 2.113 51 F HA -0.040 4.485 4.527 -0.003 0.000 0.297 51 F C 2.429 178.131 175.800 -0.164 0.000 1.103 51 F CA 1.070 58.815 58.000 -0.425 0.000 1.248 51 F CB -0.501 37.980 39.000 -0.866 0.000 0.999 51 F HN -0.007 nan 8.300 nan 0.000 0.475 52 A N -0.368 122.575 122.820 0.205 0.000 1.908 52 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 52 A C 2.145 179.773 177.584 0.073 0.000 1.181 52 A CA 2.111 54.277 52.037 0.215 0.000 0.627 52 A CB -0.751 18.320 19.000 0.117 0.000 0.818 52 A HN 0.330 nan 8.150 nan 0.000 0.445 53 K N -1.904 118.501 120.400 0.008 0.000 2.057 53 K HA -0.152 4.166 4.320 -0.004 0.000 0.206 53 K C 1.888 178.471 176.600 -0.029 0.000 1.050 53 K CA 1.582 57.855 56.287 -0.023 0.000 0.935 53 K CB -0.404 32.064 32.500 -0.054 0.000 0.715 53 K HN 0.564 nan 8.250 nan 0.000 0.439 54 Y N 0.095 120.248 120.300 -0.245 0.000 2.114 54 Y HA -0.222 4.325 4.550 -0.004 0.000 0.284 54 Y C 1.566 177.286 175.900 -0.299 0.000 1.143 54 Y CA 1.844 59.718 58.100 -0.375 0.000 1.135 54 Y CB -0.446 37.589 38.460 -0.709 0.000 0.980 54 Y HN 0.029 nan 8.280 nan 0.000 0.499 55 F N -1.014 118.856 119.950 -0.132 0.000 2.293 55 F HA -0.175 4.350 4.527 -0.003 0.000 0.300 55 F C 2.163 177.835 175.800 -0.212 0.000 1.086 55 F CA 0.570 58.434 58.000 -0.226 0.000 1.375 55 F CB -0.365 38.688 39.000 0.089 0.000 1.045 55 F HN 0.189 nan 8.300 nan 0.000 0.516 56 L N -0.017 121.236 121.223 0.050 0.000 2.083 56 L HA -0.233 4.104 4.340 -0.004 0.000 0.209 56 L C 2.369 179.216 176.870 -0.038 0.000 1.083 56 L CA 1.965 56.806 54.840 0.002 0.000 0.752 56 L CB -1.001 41.089 42.059 0.050 0.000 0.899 56 L HN 0.141 nan 8.230 nan 0.000 0.433 57 H N -1.251 117.744 119.070 -0.125 0.000 2.293 57 H HA -0.136 4.418 4.556 -0.003 0.000 0.300 57 H C 2.166 177.344 175.328 -0.250 0.000 1.082 57 H CA 1.915 57.889 56.048 -0.123 0.000 1.308 57 H CB 0.007 29.644 29.762 -0.209 0.000 1.375 57 H HN 0.287 nan 8.280 nan 0.000 0.495 58 Q N 0.029 119.488 119.800 -0.569 0.000 2.181 58 Q HA -0.156 4.181 4.340 -0.004 0.000 0.205 58 Q C 2.580 178.250 176.000 -0.550 0.000 0.980 58 Q CA 1.454 56.794 55.803 -0.772 0.000 0.862 58 Q CB -0.555 27.422 28.738 -1.270 0.000 0.905 58 Q HN 0.472 nan 8.270 nan 0.000 0.429 59 S N -0.501 114.997 115.700 -0.335 0.000 2.355 59 S HA -0.151 4.316 4.470 -0.004 0.000 0.222 59 S C 1.702 176.188 174.600 -0.190 0.000 1.031 59 S CA 0.808 58.935 58.200 -0.121 0.000 0.993 59 S CB -0.135 62.997 63.200 -0.114 0.000 0.859 59 S HN 0.466 nan 8.310 nan 0.000 0.453 60 H N 1.070 120.052 119.070 -0.146 0.000 2.456 60 H HA 0.049 4.603 4.556 -0.003 0.000 0.296 60 H C 2.288 177.466 175.328 -0.249 0.000 1.079 60 H CA 1.311 57.269 56.048 -0.150 0.000 1.322 60 H CB -0.192 29.493 29.762 -0.129 0.000 1.388 60 H HN 0.481 nan 8.280 nan 0.000 0.538 61 E N 0.880 120.897 120.200 -0.306 0.000 2.028 61 E HA -0.122 4.225 4.350 -0.004 0.000 0.191 61 E C 2.121 178.392 176.600 -0.548 0.000 0.988 61 E CA 0.507 56.624 56.400 -0.472 0.000 0.799 61 E CB 0.145 29.508 29.700 -0.561 0.000 0.755 61 E HN 0.449 nan 8.360 nan 0.000 0.447 62 E N 0.543 120.554 120.200 -0.316 0.000 2.130 62 E HA -0.210 4.138 4.350 -0.004 0.000 0.196 62 E C 2.092 178.675 176.600 -0.028 0.000 0.998 62 E CA 0.783 57.112 56.400 -0.119 0.000 0.806 62 E CB -0.302 29.458 29.700 0.100 0.000 0.738 62 E HN 0.198 nan 8.360 nan 0.000 0.459 63 R N 0.055 120.538 120.500 -0.030 0.000 2.115 63 R HA -0.054 4.284 4.340 -0.004 0.000 0.226 63 R C 2.375 178.698 176.300 0.038 0.000 1.100 63 R CA 1.190 57.310 56.100 0.034 0.000 0.980 63 R CB -0.341 29.988 30.300 0.049 0.000 0.875 63 R HN 0.136 nan 8.270 nan 0.000 0.445 64 C N -0.003 119.276 119.300 -0.035 0.000 2.429 64 C HA -0.077 4.381 4.460 -0.004 0.000 0.277 64 C C 2.274 177.338 174.990 0.123 0.000 1.262 64 C CA 0.989 60.007 59.018 -0.000 0.000 1.733 64 C CB -1.031 26.663 27.740 -0.076 0.000 2.010 64 C HN 0.606 nan 8.230 nan 0.000 0.483 65 H N 0.155 119.270 119.070 0.075 0.000 2.321 65 H HA -0.108 4.445 4.556 -0.004 0.000 0.300 65 H C 2.433 177.924 175.328 0.271 0.000 1.087 65 H CA 1.256 57.412 56.048 0.179 0.000 1.319 65 H CB -0.143 29.767 29.762 0.247 0.000 1.379 65 H HN 0.517 nan 8.280 nan 0.000 0.501 66 A N 1.343 124.354 122.820 0.319 0.000 1.883 66 A HA -0.237 4.081 4.320 -0.004 0.000 0.217 66 A C 2.116 179.818 177.584 0.196 0.000 1.186 66 A CA 1.921 54.098 52.037 0.232 0.000 0.624 66 A CB -0.428 18.669 19.000 0.161 0.000 0.822 66 A HN 0.468 nan 8.150 nan 0.000 0.444 67 E N -0.756 119.542 120.200 0.162 0.000 2.110 67 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 67 E C 2.109 178.804 176.600 0.159 0.000 0.988 67 E CA 1.282 57.759 56.400 0.128 0.000 0.804 67 E CB -0.100 29.653 29.700 0.089 0.000 0.745 67 E HN 0.641 nan 8.360 nan 0.000 0.458 68 K N 0.496 121.030 120.400 0.223 0.000 2.097 68 K HA -0.146 4.172 4.320 -0.004 0.000 0.205 68 K C 2.035 178.854 176.600 0.364 0.000 1.050 68 K CA 0.493 56.953 56.287 0.289 0.000 0.938 68 K CB 0.091 32.776 32.500 0.309 0.000 0.718 68 K HN 0.011 nan 8.250 nan 0.000 0.442 69 L N 1.338 122.789 121.223 0.380 0.000 2.017 69 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 69 L C 2.201 179.154 176.870 0.138 0.000 1.073 69 L CA 1.696 56.712 54.840 0.294 0.000 0.745 69 L CB -0.552 41.651 42.059 0.241 0.000 0.894 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 M N -1.133 118.540 119.600 0.122 0.000 2.159 70 M HA -0.265 4.213 4.480 -0.004 0.000 0.263 70 M C 2.228 178.550 176.300 0.036 0.000 1.063 70 M CA 1.619 56.958 55.300 0.065 0.000 1.110 70 M CB -0.431 32.204 32.600 0.058 0.000 1.374 70 M HN 0.189 nan 8.290 nan 0.000 0.411 71 K N 0.896 121.331 120.400 0.059 0.000 2.057 71 K HA -0.191 4.127 4.320 -0.004 0.000 0.206 71 K C 1.931 178.511 176.600 -0.033 0.000 1.050 71 K CA 1.087 57.392 56.287 0.031 0.000 0.935 71 K CB -0.152 32.394 32.500 0.076 0.000 0.715 71 K HN 0.148 nan 8.250 nan 0.000 0.439 72 L N 1.826 123.002 121.223 -0.079 0.000 1.989 72 L HA -0.231 4.107 4.340 -0.004 0.000 0.211 72 L C 2.451 179.193 176.870 -0.214 0.000 1.071 72 L CA 1.983 56.656 54.840 -0.278 0.000 0.749 72 L CB -0.920 40.820 42.059 -0.532 0.000 0.890 72 L HN 0.293 nan 8.230 nan 0.000 0.431 73 Q N 0.025 119.764 119.800 -0.101 0.000 2.062 73 Q HA -0.272 4.066 4.340 -0.004 0.000 0.209 73 Q C 2.068 178.019 176.000 -0.081 0.000 0.996 73 Q CA 2.518 58.298 55.803 -0.039 0.000 0.859 73 Q CB -0.454 28.302 28.738 0.029 0.000 0.920 73 Q HN 0.612 nan 8.270 nan 0.000 0.415 74 N N -0.355 118.303 118.700 -0.070 0.000 2.244 74 N HA -0.125 4.613 4.740 -0.004 0.000 0.183 74 N C 1.647 177.094 175.510 -0.105 0.000 1.016 74 N CA 1.167 54.174 53.050 -0.071 0.000 0.866 74 N CB -0.125 38.332 38.487 -0.049 0.000 0.980 74 N HN 0.467 nan 8.380 nan 0.000 0.430 75 Q N 0.142 119.860 119.800 -0.137 0.000 2.124 75 Q HA 0.011 4.349 4.340 -0.004 0.000 0.202 75 Q C 1.535 177.390 176.000 -0.241 0.000 0.977 75 Q CA 0.933 56.640 55.803 -0.160 0.000 0.850 75 Q CB 0.094 28.739 28.738 -0.156 0.000 0.901 75 Q HN 0.161 nan 8.270 nan 0.000 0.429 76 R N -1.116 119.166 120.500 -0.363 0.000 2.240 76 R HA 0.064 4.401 4.340 -0.004 0.000 0.203 76 R C 1.321 177.433 176.300 -0.314 0.000 1.011 76 R CA 0.958 56.737 56.100 -0.536 0.000 1.007 76 R CB 0.432 29.981 30.300 -1.251 0.000 0.911 76 R HN 0.488 nan 8.270 nan 0.000 0.468 77 G N -0.677 108.027 108.800 -0.159 0.000 2.201 77 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.212 77 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.212 77 G C 0.597 175.544 174.900 0.079 0.000 0.994 77 G CA -0.122 44.965 45.100 -0.022 0.000 0.644 77 G HN 0.614 nan 8.290 nan 0.000 0.508 78 G N -0.404 108.492 108.800 0.160 0.000 2.683 78 G HA2 0.487 4.445 3.960 -0.004 0.000 0.260 78 G HA3 0.487 4.445 3.960 -0.004 0.000 0.260 78 G C -0.111 174.852 174.900 0.106 0.000 1.238 78 G CA -0.219 45.044 45.100 0.271 0.000 0.934 78 G HN 0.354 nan 8.290 nan 0.000 0.534 79 R N -0.604 119.952 120.500 0.092 0.000 2.561 79 R HA 0.325 4.663 4.340 -0.004 0.000 0.297 79 R C -0.319 175.880 176.300 -0.168 0.000 0.969 79 R CA -0.732 55.330 56.100 -0.064 0.000 0.879 79 R CB 1.714 31.968 30.300 -0.076 0.000 1.178 79 R HN 0.457 nan 8.270 nan 0.000 0.445 80 I N 3.116 123.523 120.570 -0.273 0.000 2.529 80 I HA 0.187 4.355 4.170 -0.004 0.000 0.284 80 I C -0.206 175.583 176.117 -0.547 0.000 1.082 80 I CA 0.402 61.560 61.300 -0.237 0.000 1.406 80 I CB 0.339 38.256 38.000 -0.138 0.000 1.405 80 I HN 0.360 nan 8.210 nan 0.000 0.548 81 F N 6.229 126.194 119.950 0.024 0.000 2.902 81 F HA 0.386 4.911 4.527 -0.003 0.000 0.368 81 F C -0.232 175.580 175.800 0.019 0.000 1.202 81 F CA -0.529 57.482 58.000 0.018 0.000 1.109 81 F CB 0.973 39.980 39.000 0.013 0.000 1.418 81 F HN 0.167 nan 8.300 nan 0.000 0.527 82 L N 3.949 125.259 121.223 0.144 0.000 2.417 82 L HA 0.339 4.677 4.340 -0.004 0.000 0.268 82 L C -0.070 176.862 176.870 0.104 0.000 1.158 82 L CA -0.415 54.485 54.840 0.100 0.000 0.819 82 L CB 0.531 42.624 42.059 0.057 0.000 1.112 82 L HN 0.470 nan 8.230 nan 0.000 0.458 83 Q N 0.656 120.503 119.800 0.079 0.000 2.496 83 Q HA 0.348 4.685 4.340 -0.004 0.000 0.286 83 Q C -1.254 174.777 176.000 0.051 0.000 1.103 83 Q CA -1.003 54.837 55.803 0.062 0.000 0.813 83 Q CB 1.575 30.345 28.738 0.053 0.000 1.444 83 Q HN 0.424 nan 8.270 nan 0.000 0.443 84 D N 0.892 121.319 120.400 0.045 0.000 2.472 84 D HA 0.086 4.724 4.640 -0.004 0.000 0.237 84 D C -0.067 176.272 176.300 0.066 0.000 1.141 84 D CA 0.541 54.568 54.000 0.046 0.000 0.875 84 D CB 0.447 41.275 40.800 0.046 0.000 1.192 84 D HN 0.279 nan 8.370 nan 0.000 0.450 85 I N 2.517 123.127 120.570 0.066 0.000 2.291 85 I HA 0.039 4.207 4.170 -0.004 0.000 0.292 85 I C 0.906 177.155 176.117 0.220 0.000 1.064 85 I CA -0.714 60.661 61.300 0.125 0.000 1.269 85 I CB 0.437 38.444 38.000 0.011 0.000 1.418 85 I HN -0.058 nan 8.210 nan 0.000 0.485 86 K N 7.863 128.429 120.400 0.276 0.000 2.401 86 K HA 0.094 4.412 4.320 -0.004 0.000 0.278 86 K C 0.077 176.961 176.600 0.474 0.000 1.018 86 K CA -0.199 56.260 56.287 0.287 0.000 0.981 86 K CB 0.746 33.333 32.500 0.146 0.000 0.933 86 K HN 0.614 nan 8.250 nan 0.000 0.477 87 K N 3.818 124.426 120.400 0.347 0.000 2.397 87 K HA 0.116 4.434 4.320 -0.004 0.000 0.265 87 K C -2.275 174.430 176.600 0.176 0.000 0.982 87 K CA -1.044 55.378 56.287 0.225 0.000 0.931 87 K CB -0.310 32.253 32.500 0.105 0.000 0.943 87 K HN 0.239 nan 8.250 nan 0.000 0.501 88 P HA 0.059 nan 4.420 nan 0.000 0.274 88 P C -0.306 177.016 177.300 0.038 0.000 1.260 88 P CA -0.386 62.733 63.100 0.032 0.000 0.793 88 P CB 0.472 32.167 31.700 -0.008 0.000 1.048 89 D N -0.538 119.888 120.400 0.044 0.000 2.081 89 D HA -0.059 4.579 4.640 -0.004 0.000 0.194 89 D C 0.708 176.851 176.300 -0.263 0.000 0.986 89 D CA 1.655 55.608 54.000 -0.078 0.000 0.837 89 D CB -0.282 40.475 40.800 -0.073 0.000 0.985 89 D HN 0.195 nan 8.370 nan 0.000 0.448 90 R N 0.131 120.283 120.500 -0.580 0.000 2.580 90 R HA 0.323 4.661 4.340 -0.004 0.000 0.267 90 R C 0.477 176.341 176.300 -0.727 0.000 1.125 90 R CA 0.124 55.728 56.100 -0.827 0.000 1.188 90 R CB 0.400 29.840 30.300 -1.433 0.000 1.155 90 R HN 0.014 nan 8.270 nan 0.000 0.586 91 D N -1.475 118.541 120.400 -0.640 0.000 2.486 91 D HA 0.035 4.673 4.640 -0.004 0.000 0.243 91 D C -0.834 175.216 176.300 -0.417 0.000 1.146 91 D CA 0.302 54.078 54.000 -0.374 0.000 0.821 91 D CB 0.776 41.454 40.800 -0.203 0.000 1.201 91 D HN 0.343 nan 8.370 nan 0.000 0.525 92 D N -0.257 119.742 120.400 -0.668 0.000 2.505 92 D HA 0.094 4.732 4.640 -0.004 0.000 0.250 92 D C -0.289 175.382 176.300 -1.049 0.000 1.164 92 D CA -0.542 53.069 54.000 -0.648 0.000 0.870 92 D CB 0.578 41.185 40.800 -0.321 0.000 1.160 92 D HN -0.082 nan 8.370 nan 0.000 0.549 93 W N 3.311 123.808 121.300 -1.339 0.000 3.388 93 W HA 0.167 4.826 4.660 -0.003 0.000 0.324 93 W C 1.426 177.561 176.519 -0.639 0.000 1.250 93 W CA -0.237 56.554 57.345 -0.922 0.000 1.809 93 W CB 0.207 29.172 29.460 -0.824 0.000 1.083 93 W HN 0.586 nan 8.180 nan 0.000 0.685 94 E N -0.702 119.232 120.200 -0.444 0.000 4.474 94 E HA -0.335 4.013 4.350 -0.004 0.000 0.187 94 E C 0.677 177.365 176.600 0.146 0.000 1.300 94 E CA 2.260 58.629 56.400 -0.051 0.000 2.301 94 E CB -1.491 28.181 29.700 -0.047 0.000 1.864 94 E HN 0.237 nan 8.360 nan 0.000 0.361 95 S N -1.802 114.002 115.700 0.173 0.000 2.638 95 S HA 0.637 5.105 4.470 -0.004 0.000 0.274 95 S C 0.917 175.746 174.600 0.382 0.000 1.157 95 S CA -0.484 57.862 58.200 0.243 0.000 0.826 95 S CB 1.538 64.821 63.200 0.138 0.000 1.139 95 S HN 0.418 nan 8.310 nan 0.000 0.474 96 G N 0.426 109.389 108.800 0.270 0.000 2.421 96 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.216 96 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.216 96 G C 1.207 176.260 174.900 0.254 0.000 1.171 96 G CA 1.053 46.162 45.100 0.015 0.000 0.775 96 G HN 0.734 nan 8.290 nan 0.000 0.543 97 L N 1.445 122.755 121.223 0.146 0.000 2.042 97 L HA -0.077 4.261 4.340 -0.004 0.000 0.210 97 L C 2.234 179.211 176.870 0.178 0.000 1.076 97 L CA 2.571 57.488 54.840 0.128 0.000 0.749 97 L CB -1.017 41.080 42.059 0.063 0.000 0.893 97 L HN 0.319 nan 8.230 nan 0.000 0.432 98 N N -0.273 118.540 118.700 0.189 0.000 2.058 98 N HA -0.154 4.584 4.740 -0.004 0.000 0.191 98 N C 1.861 177.523 175.510 0.252 0.000 1.037 98 N CA 1.820 54.982 53.050 0.186 0.000 0.848 98 N CB -0.377 38.200 38.487 0.149 0.000 1.021 98 N HN 0.466 nan 8.380 nan 0.000 0.422 99 A N 0.559 123.585 122.820 0.342 0.000 1.917 99 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 99 A C 2.217 179.986 177.584 0.307 0.000 1.182 99 A CA 1.602 53.814 52.037 0.292 0.000 0.633 99 A CB -0.619 18.691 19.000 0.517 0.000 0.819 99 A HN 0.361 nan 8.150 nan 0.000 0.448 100 M N -0.695 119.180 119.600 0.457 0.000 2.159 100 M HA -0.138 4.340 4.480 -0.004 0.000 0.263 100 M C 1.928 178.408 176.300 0.300 0.000 1.063 100 M CA 1.576 57.147 55.300 0.452 0.000 1.110 100 M CB -1.254 31.552 32.600 0.343 0.000 1.374 100 M HN 0.562 nan 8.290 nan 0.000 0.411 101 E N -0.078 120.256 120.200 0.223 0.000 2.072 101 E HA -0.075 4.273 4.350 -0.004 0.000 0.190 101 E C 2.082 178.776 176.600 0.157 0.000 0.982 101 E CA 1.102 57.602 56.400 0.167 0.000 0.803 101 E CB -0.078 29.701 29.700 0.133 0.000 0.755 101 E HN 0.482 nan 8.360 nan 0.000 0.453 102 A N 1.484 124.399 122.820 0.159 0.000 1.908 102 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 102 A C 2.378 180.004 177.584 0.070 0.000 1.181 102 A CA 1.844 53.959 52.037 0.130 0.000 0.627 102 A CB -0.735 18.376 19.000 0.185 0.000 0.818 102 A HN 0.309 nan 8.150 nan 0.000 0.445 103 A N -0.397 122.479 122.820 0.094 0.000 1.902 103 A HA -0.051 4.267 4.320 -0.004 0.000 0.217 103 A C 2.126 179.838 177.584 0.213 0.000 1.181 103 A CA 1.784 53.924 52.037 0.171 0.000 0.623 103 A CB -0.673 18.628 19.000 0.503 0.000 0.818 103 A HN 0.865 nan 8.150 nan 0.000 0.443 104 L N -0.438 120.913 121.223 0.214 0.000 2.042 104 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 104 L C 2.365 179.316 176.870 0.134 0.000 1.076 104 L CA 2.841 57.786 54.840 0.176 0.000 0.749 104 L CB -0.853 41.297 42.059 0.151 0.000 0.893 104 L HN 0.467 nan 8.230 nan 0.000 0.432 105 Q N -0.680 119.189 119.800 0.116 0.000 2.046 105 Q HA -0.179 4.159 4.340 -0.004 0.000 0.200 105 Q C 2.113 178.168 176.000 0.093 0.000 0.975 105 Q CA 2.087 57.947 55.803 0.096 0.000 0.836 105 Q CB -0.722 28.070 28.738 0.091 0.000 0.896 105 Q HN 0.519 nan 8.270 nan 0.000 0.428 106 L N 0.816 122.086 121.223 0.077 0.000 2.013 106 L HA -0.182 4.156 4.340 -0.004 0.000 0.212 106 L C 1.868 178.800 176.870 0.104 0.000 1.073 106 L CA 2.073 56.949 54.840 0.061 0.000 0.753 106 L CB -0.814 41.199 42.059 -0.076 0.000 0.890 106 L HN 0.223 nan 8.230 nan 0.000 0.432 107 E N 0.182 120.465 120.200 0.138 0.000 2.077 107 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 107 E C 2.167 178.843 176.600 0.128 0.000 0.989 107 E CA 1.387 57.886 56.400 0.164 0.000 0.800 107 E CB -0.237 29.580 29.700 0.195 0.000 0.746 107 E HN 0.606 nan 8.360 nan 0.000 0.452 108 K N 0.533 120.998 120.400 0.108 0.000 2.211 108 K HA -0.039 4.279 4.320 -0.004 0.000 0.203 108 K C 1.773 178.421 176.600 0.079 0.000 1.050 108 K CA 0.664 57.003 56.287 0.086 0.000 0.945 108 K CB 0.052 32.598 32.500 0.076 0.000 0.732 108 K HN 0.009 nan 8.250 nan 0.000 0.451 109 N N 0.474 119.226 118.700 0.086 0.000 2.207 109 N HA -0.082 4.656 4.740 -0.004 0.000 0.182 109 N C 1.860 177.420 175.510 0.084 0.000 1.020 109 N CA 0.814 53.911 53.050 0.078 0.000 0.858 109 N CB -0.273 38.263 38.487 0.082 0.000 0.991 109 N HN -0.094 nan 8.380 nan 0.000 0.427 110 V N 1.923 121.901 119.914 0.108 0.000 2.392 110 V HA -0.215 3.903 4.120 -0.004 0.000 0.249 110 V C 2.157 178.311 176.094 0.100 0.000 1.059 110 V CA 1.545 63.916 62.300 0.119 0.000 1.051 110 V CB -0.686 31.233 31.823 0.161 0.000 0.658 110 V HN 0.310 nan 8.190 nan 0.000 0.455 111 N N 0.044 118.802 118.700 0.097 0.000 2.106 111 N HA -0.210 4.528 4.740 -0.004 0.000 0.188 111 N C 1.870 177.416 175.510 0.060 0.000 1.029 111 N CA 1.639 54.737 53.050 0.080 0.000 0.848 111 N CB -0.249 38.283 38.487 0.075 0.000 1.007 111 N HN 0.405 nan 8.380 nan 0.000 0.423 112 Q N 0.142 119.976 119.800 0.056 0.000 2.077 112 Q HA -0.124 4.214 4.340 -0.004 0.000 0.206 112 Q C 2.118 178.144 176.000 0.043 0.000 0.989 112 Q CA 1.965 57.795 55.803 0.045 0.000 0.853 112 Q CB -0.905 27.858 28.738 0.042 0.000 0.907 112 Q HN 0.381 nan 8.270 nan 0.000 0.418 113 S N -1.154 114.573 115.700 0.045 0.000 2.368 113 S HA -0.100 4.368 4.470 -0.004 0.000 0.225 113 S C 1.802 176.423 174.600 0.035 0.000 1.030 113 S CA 1.161 59.383 58.200 0.037 0.000 0.999 113 S CB -0.251 62.973 63.200 0.039 0.000 0.844 113 S HN 0.471 nan 8.310 nan 0.000 0.459 114 L N 0.758 122.004 121.223 0.040 0.000 2.093 114 L HA -0.028 4.310 4.340 -0.004 0.000 0.208 114 L C 2.434 179.343 176.870 0.065 0.000 1.085 114 L CA 0.969 55.829 54.840 0.034 0.000 0.755 114 L CB -0.432 41.652 42.059 0.041 0.000 0.904 114 L HN 0.345 nan 8.230 nan 0.000 0.435 115 L N -0.647 120.612 121.223 0.060 0.000 2.046 115 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 115 L C 2.483 179.409 176.870 0.093 0.000 1.077 115 L CA 1.268 56.150 54.840 0.069 0.000 0.747 115 L CB -0.454 41.629 42.059 0.040 0.000 0.896 115 L HN 0.263 nan 8.230 nan 0.000 0.432 116 E N 0.049 120.287 120.200 0.063 0.000 2.038 116 E HA -0.284 4.064 4.350 -0.004 0.000 0.195 116 E C 2.093 178.725 176.600 0.054 0.000 1.000 116 E CA 1.367 57.798 56.400 0.050 0.000 0.803 116 E CB -0.194 29.525 29.700 0.032 0.000 0.750 116 E HN 0.226 nan 8.360 nan 0.000 0.448 117 L N 0.934 122.188 121.223 0.052 0.000 2.043 117 L HA -0.245 4.093 4.340 -0.004 0.000 0.212 117 L C 2.299 179.205 176.870 0.060 0.000 1.075 117 L CA 1.965 56.830 54.840 0.042 0.000 0.752 117 L CB -0.570 41.507 42.059 0.029 0.000 0.891 117 L HN 0.291 nan 8.230 nan 0.000 0.432 118 H N -0.242 118.837 119.070 0.015 0.000 2.357 118 H HA -0.193 4.361 4.556 -0.004 0.000 0.301 118 H C 2.214 177.555 175.328 0.022 0.000 1.082 118 H CA 2.013 58.075 56.048 0.024 0.000 1.342 118 H CB 0.279 30.055 29.762 0.023 0.000 1.389 118 H HN 0.386 nan 8.280 nan 0.000 0.511 119 K N 0.198 120.662 120.400 0.106 0.000 2.148 119 K HA -0.113 4.204 4.320 -0.004 0.000 0.204 119 K C 2.328 178.919 176.600 -0.015 0.000 1.050 119 K CA 0.877 57.194 56.287 0.050 0.000 0.942 119 K CB -0.045 32.495 32.500 0.067 0.000 0.724 119 K HN 0.148 nan 8.250 nan 0.000 0.446 120 L N 0.918 122.134 121.223 -0.012 0.000 2.017 120 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 120 L C 2.097 178.938 176.870 -0.048 0.000 1.073 120 L CA 2.171 56.996 54.840 -0.025 0.000 0.745 120 L CB -0.873 41.175 42.059 -0.018 0.000 0.894 120 L HN 0.149 nan 8.230 nan 0.000 0.432 121 A N -1.551 121.224 122.820 -0.075 0.000 1.972 121 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 121 A C 2.209 179.728 177.584 -0.108 0.000 1.169 121 A CA 2.149 54.135 52.037 -0.086 0.000 0.635 121 A CB -1.135 17.796 19.000 -0.115 0.000 0.810 121 A HN 0.562 nan 8.150 nan 0.000 0.446 122 T N 0.208 114.670 114.554 -0.153 0.000 2.770 122 T HA -0.097 4.251 4.350 -0.004 0.000 0.263 122 T C 1.420 176.093 174.700 -0.045 0.000 1.039 122 T CA 1.347 63.382 62.100 -0.107 0.000 1.142 122 T CB -0.382 68.433 68.868 -0.089 0.000 0.868 122 T HN 0.450 nan 8.240 nan 0.000 0.435 123 D N 1.164 121.544 120.400 -0.033 0.000 2.218 123 D HA -0.043 4.595 4.640 -0.004 0.000 0.204 123 D C 1.578 177.866 176.300 -0.018 0.000 0.976 123 D CA 0.855 54.845 54.000 -0.018 0.000 0.853 123 D CB -0.038 40.754 40.800 -0.014 0.000 0.939 123 D HN 0.239 nan 8.370 nan 0.000 0.481 124 K N 1.031 121.417 120.400 -0.025 0.000 2.500 124 K HA 0.060 4.378 4.320 -0.004 0.000 0.206 124 K C -0.026 176.570 176.600 -0.007 0.000 1.034 124 K CA -0.339 55.937 56.287 -0.019 0.000 1.179 124 K CB -0.084 32.399 32.500 -0.027 0.000 0.884 124 K HN 0.021 nan 8.250 nan 0.000 0.493 125 N N 2.868 121.563 118.700 -0.008 0.000 2.698 125 N HA -0.220 4.518 4.740 -0.004 0.000 0.258 125 N C -0.634 174.886 175.510 0.017 0.000 0.978 125 N CA 0.963 54.014 53.050 0.001 0.000 0.777 125 N CB -0.647 37.844 38.487 0.006 0.000 0.907 125 N HN 0.320 nan 8.380 nan 0.000 0.543 126 D N 0.053 120.463 120.400 0.017 0.000 2.460 126 D HA 0.219 4.857 4.640 -0.004 0.000 0.268 126 D C -1.185 175.144 176.300 0.048 0.000 1.153 126 D CA -2.013 52.021 54.000 0.056 0.000 0.929 126 D CB 0.985 41.839 40.800 0.091 0.000 1.015 126 D HN 0.123 nan 8.370 nan 0.000 0.502 127 P HA -0.203 nan 4.420 nan 0.000 0.218 127 P C 1.287 178.630 177.300 0.071 0.000 1.148 127 P CA 1.100 64.228 63.100 0.047 0.000 0.822 127 P CB 0.356 32.087 31.700 0.051 0.000 0.784 128 H N 0.306 119.393 119.070 0.028 0.000 2.321 128 H HA -0.107 4.447 4.556 -0.004 0.000 0.300 128 H C 1.884 177.253 175.328 0.069 0.000 1.087 128 H CA 1.469 57.538 56.048 0.035 0.000 1.319 128 H CB -0.775 28.986 29.762 -0.002 0.000 1.379 128 H HN -0.065 nan 8.280 nan 0.000 0.501 129 L N -0.250 121.027 121.223 0.089 0.000 2.275 129 L HA -0.068 4.270 4.340 -0.004 0.000 0.215 129 L C 2.026 178.932 176.870 0.059 0.000 1.119 129 L CA 1.119 56.005 54.840 0.077 0.000 0.790 129 L CB -0.911 41.239 42.059 0.152 0.000 0.919 129 L HN 0.493 nan 8.230 nan 0.000 0.443 130 C N -0.683 118.619 119.300 0.002 0.000 2.518 130 C HA -0.068 4.390 4.460 -0.004 0.000 0.279 130 C C 2.427 177.497 174.990 0.133 0.000 1.279 130 C CA 0.873 59.879 59.018 -0.020 0.000 1.703 130 C CB -0.633 27.049 27.740 -0.097 0.000 2.072 130 C HN 0.628 nan 8.230 nan 0.000 0.487 131 D N -0.515 119.911 120.400 0.044 0.000 2.178 131 D HA -0.139 4.499 4.640 -0.004 0.000 0.201 131 D C 1.805 178.067 176.300 -0.064 0.000 0.980 131 D CA 0.885 54.882 54.000 -0.004 0.000 0.842 131 D CB -0.196 40.577 40.800 -0.045 0.000 0.948 131 D HN 0.445 nan 8.370 nan 0.000 0.472 132 F N 0.558 120.375 119.950 -0.223 0.000 2.102 132 F HA -0.120 4.405 4.527 -0.004 0.000 0.298 132 F C 1.952 177.752 175.800 -0.001 0.000 1.105 132 F CA 1.009 58.876 58.000 -0.222 0.000 1.239 132 F CB -0.070 38.819 39.000 -0.184 0.000 0.991 132 F HN -0.031 nan 8.300 nan 0.000 0.474 133 I N 0.486 121.186 120.570 0.218 0.000 2.226 133 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 133 I C 2.237 178.429 176.117 0.127 0.000 1.100 133 I CA 1.363 62.802 61.300 0.232 0.000 1.374 133 I CB -1.517 36.647 38.000 0.274 0.000 1.057 133 I HN 0.267 nan 8.210 nan 0.000 0.413 134 E N 0.538 120.780 120.200 0.071 0.000 2.012 134 E HA -0.200 4.147 4.350 -0.004 0.000 0.197 134 E C 2.148 178.703 176.600 -0.074 0.000 1.007 134 E CA 2.336 58.722 56.400 -0.023 0.000 0.816 134 E CB -0.228 29.466 29.700 -0.011 0.000 0.762 134 E HN 0.404 nan 8.360 nan 0.000 0.451 135 T N -0.153 114.308 114.554 -0.156 0.000 2.684 135 T HA -0.167 4.181 4.350 -0.004 0.000 0.267 135 T C 1.506 176.107 174.700 -0.164 0.000 1.036 135 T CA 1.637 63.611 62.100 -0.211 0.000 1.148 135 T CB -0.363 68.279 68.868 -0.377 0.000 0.863 135 T HN 0.349 nan 8.240 nan 0.000 0.436 136 H N -1.742 117.106 119.070 -0.371 0.000 2.592 136 H HA 0.199 4.753 4.556 -0.004 0.000 0.265 136 H C 1.100 175.937 175.328 -0.818 0.000 0.955 136 H CA 0.326 55.999 56.048 -0.625 0.000 1.175 136 H CB 0.466 29.638 29.762 -0.984 0.000 1.433 136 H HN 0.366 nan 8.280 nan 0.000 0.537 137 Y N -0.922 119.280 120.300 -0.163 0.000 2.784 137 Y HA 0.088 4.637 4.550 -0.003 0.000 0.267 137 Y C 2.019 177.863 175.900 -0.094 0.000 1.117 137 Y CA -0.247 57.756 58.100 -0.163 0.000 1.231 137 Y CB 0.020 38.410 38.460 -0.117 0.000 1.441 137 Y HN -0.075 nan 8.280 nan 0.000 0.469 138 L N 0.516 121.789 121.223 0.083 0.000 1.990 138 L HA -0.290 4.048 4.340 -0.004 0.000 0.213 138 L C 2.009 178.879 176.870 -0.001 0.000 1.072 138 L CA 2.342 57.195 54.840 0.022 0.000 0.755 138 L CB -0.590 41.449 42.059 -0.033 0.000 0.889 138 L HN 0.299 nan 8.230 nan 0.000 0.432 139 N N -0.727 117.960 118.700 -0.022 0.000 2.331 139 N HA -0.132 4.605 4.740 -0.004 0.000 0.180 139 N C 1.845 177.348 175.510 -0.012 0.000 1.019 139 N CA 1.063 54.101 53.050 -0.020 0.000 0.881 139 N CB -0.118 38.352 38.487 -0.028 0.000 0.972 139 N HN 0.257 nan 8.380 nan 0.000 0.435 140 C N 0.296 119.580 119.300 -0.026 0.000 2.429 140 C HA -0.016 4.441 4.460 -0.004 0.000 0.277 140 C C 2.578 177.588 174.990 0.034 0.000 1.262 140 C CA 0.395 59.405 59.018 -0.013 0.000 1.733 140 C CB -0.874 26.822 27.740 -0.073 0.000 2.010 140 C HN 0.527 nan 8.230 nan 0.000 0.483 141 Q N 0.349 120.176 119.800 0.046 0.000 2.050 141 Q HA -0.116 4.222 4.340 -0.004 0.000 0.202 141 Q C 2.471 178.509 176.000 0.063 0.000 0.980 141 Q CA 1.296 57.146 55.803 0.079 0.000 0.840 141 Q CB -0.971 27.820 28.738 0.088 0.000 0.898 141 Q HN 0.567 nan 8.270 nan 0.000 0.424 142 V N 0.569 120.506 119.914 0.038 0.000 2.324 142 V HA -0.337 3.781 4.120 -0.004 0.000 0.250 142 V C 2.543 178.654 176.094 0.028 0.000 1.060 142 V CA 1.776 64.093 62.300 0.028 0.000 1.042 142 V CB -0.723 31.106 31.823 0.011 0.000 0.650 142 V HN 0.367 nan 8.190 nan 0.000 0.450 143 C N -0.164 119.151 119.300 0.025 0.000 2.436 143 C HA -0.088 4.370 4.460 -0.004 0.000 0.277 143 C C 3.100 178.114 174.990 0.039 0.000 1.241 143 C CA 0.757 59.788 59.018 0.022 0.000 1.721 143 C CB -1.397 26.354 27.740 0.018 0.000 2.043 143 C HN 0.647 nan 8.230 nan 0.000 0.472 144 A N 0.943 123.802 122.820 0.065 0.000 1.892 144 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 144 A C 2.006 179.652 177.584 0.104 0.000 1.188 144 A CA 1.966 54.063 52.037 0.099 0.000 0.631 144 A CB -0.630 18.447 19.000 0.128 0.000 0.822 144 A HN 0.506 nan 8.150 nan 0.000 0.447 145 I N -0.143 120.481 120.570 0.090 0.000 2.127 145 I HA -0.250 3.918 4.170 -0.004 0.000 0.241 145 I C 2.432 178.579 176.117 0.049 0.000 1.075 145 I CA 2.279 63.629 61.300 0.083 0.000 1.334 145 I CB -1.279 36.762 38.000 0.068 0.000 1.040 145 I HN 0.439 nan 8.210 nan 0.000 0.405 146 K N 0.497 120.911 120.400 0.023 0.000 2.103 146 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 146 K C 2.402 178.968 176.600 -0.057 0.000 1.048 146 K CA 1.586 57.868 56.287 -0.009 0.000 0.930 146 K CB -0.379 32.113 32.500 -0.013 0.000 0.716 146 K HN 0.281 nan 8.250 nan 0.000 0.444 147 C N 0.232 119.496 119.300 -0.060 0.000 2.436 147 C HA -0.010 4.448 4.460 -0.004 0.000 0.277 147 C C 2.427 177.240 174.990 -0.296 0.000 1.241 147 C CA 0.691 59.596 59.018 -0.187 0.000 1.721 147 C CB -0.909 26.809 27.740 -0.037 0.000 2.043 147 C HN 0.543 nan 8.230 nan 0.000 0.472 148 L N 0.363 121.593 121.223 0.011 0.000 2.046 148 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 148 L C 2.773 179.691 176.870 0.081 0.000 1.077 148 L CA 1.772 56.708 54.840 0.159 0.000 0.747 148 L CB -1.103 41.099 42.059 0.239 0.000 0.896 148 L HN 0.528 nan 8.230 nan 0.000 0.432 149 G N -0.470 108.348 108.800 0.031 0.000 2.418 149 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.217 149 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.217 149 G C 1.122 176.016 174.900 -0.009 0.000 1.158 149 G CA 0.880 45.995 45.100 0.025 0.000 0.771 149 G HN 0.289 nan 8.290 nan 0.000 0.545 150 D N 0.055 120.404 120.400 -0.085 0.000 2.117 150 D HA -0.072 4.566 4.640 -0.004 0.000 0.197 150 D C 2.257 178.542 176.300 -0.025 0.000 0.987 150 D CA 0.801 54.746 54.000 -0.091 0.000 0.829 150 D CB -0.342 40.353 40.800 -0.175 0.000 0.961 150 D HN 0.303 nan 8.370 nan 0.000 0.460 151 H N 0.050 119.155 119.070 0.058 0.000 2.353 151 H HA -0.029 4.525 4.556 -0.004 0.000 0.300 151 H C 2.416 177.666 175.328 -0.129 0.000 1.090 151 H CA 0.532 56.600 56.048 0.033 0.000 1.327 151 H CB -0.600 29.186 29.762 0.041 0.000 1.383 151 H HN 0.031 nan 8.280 nan 0.000 0.508 152 V N 0.754 120.715 119.914 0.079 0.000 2.295 152 V HA -0.261 3.857 4.120 -0.004 0.000 0.246 152 V C 2.468 178.555 176.094 -0.011 0.000 1.049 152 V CA 2.251 64.568 62.300 0.028 0.000 1.024 152 V CB -0.803 31.060 31.823 0.066 0.000 0.648 152 V HN 0.467 nan 8.190 nan 0.000 0.447 153 T N 0.425 114.983 114.554 0.007 0.000 2.607 153 T HA -0.223 4.125 4.350 -0.004 0.000 0.267 153 T C 1.832 176.530 174.700 -0.004 0.000 1.049 153 T CA 1.889 63.993 62.100 0.007 0.000 1.162 153 T CB -0.458 68.419 68.868 0.015 0.000 0.863 153 T HN 0.468 nan 8.240 nan 0.000 0.424 154 N N 1.220 119.924 118.700 0.007 0.000 2.069 154 N HA -0.035 4.703 4.740 -0.004 0.000 0.191 154 N C 2.017 177.475 175.510 -0.087 0.000 1.031 154 N CA 1.037 54.102 53.050 0.024 0.000 0.852 154 N CB -0.557 38.049 38.487 0.199 0.000 1.018 154 N HN 0.330 nan 8.380 nan 0.000 0.423 155 L N 1.065 122.120 121.223 -0.280 0.000 2.012 155 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 155 L C 2.663 179.484 176.870 -0.081 0.000 1.073 155 L CA 1.243 55.924 54.840 -0.264 0.000 0.748 155 L CB -0.303 41.565 42.059 -0.319 0.000 0.891 155 L HN 0.137 nan 8.230 nan 0.000 0.431 156 R N -0.036 120.436 120.500 -0.047 0.000 2.083 156 R HA -0.177 4.161 4.340 -0.004 0.000 0.237 156 R C 2.355 178.657 176.300 0.004 0.000 1.137 156 R CA 1.481 57.577 56.100 -0.008 0.000 0.951 156 R CB -0.192 30.110 30.300 0.004 0.000 0.851 156 R HN 0.297 nan 8.270 nan 0.000 0.434 157 K N 0.023 120.426 120.400 0.005 0.000 2.148 157 K HA -0.065 4.253 4.320 -0.004 0.000 0.204 157 K C 1.963 178.580 176.600 0.029 0.000 1.050 157 K CA 1.284 57.582 56.287 0.019 0.000 0.942 157 K CB 0.022 32.537 32.500 0.023 0.000 0.724 157 K HN 0.163 nan 8.250 nan 0.000 0.446 158 M N -0.779 118.842 119.600 0.035 0.000 2.557 158 M HA 0.007 4.484 4.480 -0.004 0.000 0.259 158 M C 0.694 177.024 176.300 0.050 0.000 1.086 158 M CA 0.976 56.310 55.300 0.058 0.000 1.096 158 M CB 0.584 33.239 32.600 0.092 0.000 1.424 158 M HN 0.384 nan 8.290 nan 0.000 0.488 159 G N 0.672 109.493 108.800 0.034 0.000 2.181 159 G HA2 -0.028 3.929 3.960 -0.004 0.000 0.152 159 G HA3 -0.028 3.929 3.960 -0.004 0.000 0.152 159 G C -0.119 174.801 174.900 0.034 0.000 1.026 159 G CA -0.220 44.900 45.100 0.034 0.000 0.699 159 G HN 0.636 nan 8.290 nan 0.000 0.497 160 A N 0.410 123.246 122.820 0.026 0.000 2.302 160 A HA 0.873 5.191 4.320 -0.004 0.000 0.285 160 A C -0.496 177.105 177.584 0.029 0.000 1.105 160 A CA -0.905 51.149 52.037 0.029 0.000 0.816 160 A CB 1.070 20.076 19.000 0.011 0.000 1.067 160 A HN 0.145 nan 8.150 nan 0.000 0.489 161 P HA 0.041 nan 4.420 nan 0.000 0.267 161 P C 0.526 177.851 177.300 0.042 0.000 1.289 161 P CA 0.217 63.343 63.100 0.044 0.000 0.866 161 P CB 0.473 32.204 31.700 0.053 0.000 1.309 162 E N 0.632 120.853 120.200 0.035 0.000 2.097 162 E HA -0.123 4.225 4.350 -0.004 0.000 0.196 162 E C 0.857 177.478 176.600 0.034 0.000 1.000 162 E CA 0.939 57.357 56.400 0.031 0.000 0.804 162 E CB -1.203 28.513 29.700 0.026 0.000 0.740 162 E HN 0.125 nan 8.360 nan 0.000 0.454 163 S N 0.358 116.082 115.700 0.041 0.000 2.439 163 S HA 0.394 4.862 4.470 -0.004 0.000 0.282 163 S C 1.017 175.655 174.600 0.063 0.000 1.170 163 S CA -0.023 58.206 58.200 0.049 0.000 1.054 163 S CB 1.154 64.387 63.200 0.055 0.000 0.956 163 S HN 0.281 nan 8.310 nan 0.000 0.490 164 G N 4.364 113.198 108.800 0.056 0.000 2.403 164 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.216 164 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.216 164 G C 1.214 176.180 174.900 0.111 0.000 1.154 164 G CA 0.532 45.674 45.100 0.070 0.000 0.784 164 G HN 0.665 nan 8.290 nan 0.000 0.538 165 L N 1.457 122.734 121.223 0.090 0.000 2.127 165 L HA 0.097 4.435 4.340 -0.004 0.000 0.211 165 L C 2.995 179.988 176.870 0.204 0.000 1.089 165 L CA 1.960 56.878 54.840 0.130 0.000 0.757 165 L CB -0.594 41.512 42.059 0.079 0.000 0.899 165 L HN 0.232 nan 8.230 nan 0.000 0.434 166 A N -0.653 122.261 122.820 0.157 0.000 1.865 166 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 166 A C 2.167 179.887 177.584 0.226 0.000 1.191 166 A CA 1.931 54.067 52.037 0.166 0.000 0.623 166 A CB -0.619 18.445 19.000 0.106 0.000 0.826 166 A HN 0.616 nan 8.150 nan 0.000 0.444 167 E N -1.835 118.489 120.200 0.207 0.000 2.107 167 E HA -0.170 4.177 4.350 -0.004 0.000 0.191 167 E C 1.891 178.697 176.600 0.344 0.000 0.982 167 E CA 1.231 57.785 56.400 0.258 0.000 0.809 167 E CB -0.316 29.448 29.700 0.106 0.000 0.756 167 E HN 0.793 nan 8.360 nan 0.000 0.459 168 Y N 1.833 122.229 120.300 0.160 0.000 2.145 168 Y HA -0.218 4.330 4.550 -0.003 0.000 0.286 168 Y C 2.019 177.992 175.900 0.121 0.000 1.145 168 Y CA 1.483 59.659 58.100 0.127 0.000 1.148 168 Y CB -0.216 38.289 38.460 0.075 0.000 0.981 168 Y HN -0.080 nan 8.280 nan 0.000 0.507 169 L N -1.309 120.061 121.223 0.245 0.000 2.093 169 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 169 L C 2.330 179.272 176.870 0.120 0.000 1.085 169 L CA 1.437 56.369 54.840 0.154 0.000 0.755 169 L CB -0.730 41.520 42.059 0.319 0.000 0.904 169 L HN 0.281 nan 8.230 nan 0.000 0.435 170 F N 1.056 121.048 119.950 0.071 0.000 2.171 170 F HA -0.270 4.255 4.527 -0.003 0.000 0.300 170 F C 2.360 178.085 175.800 -0.126 0.000 1.090 170 F CA 1.759 59.769 58.000 0.016 0.000 1.293 170 F CB -0.274 38.771 39.000 0.075 0.000 1.013 170 F HN 0.185 nan 8.300 nan 0.000 0.486 171 D N 0.172 120.591 120.400 0.032 0.000 2.104 171 D HA -0.200 4.438 4.640 -0.004 0.000 0.194 171 D C 1.947 178.021 176.300 -0.377 0.000 0.994 171 D CA 1.262 55.168 54.000 -0.156 0.000 0.830 171 D CB 0.102 40.920 40.800 0.030 0.000 0.959 171 D HN 0.210 nan 8.370 nan 0.000 0.452 172 K N -0.042 120.095 120.400 -0.439 0.000 2.031 172 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 172 K C 2.183 178.479 176.600 -0.506 0.000 1.049 172 K CA 0.923 56.898 56.287 -0.521 0.000 0.939 172 K CB -0.673 31.414 32.500 -0.688 0.000 0.717 172 K HN 0.449 nan 8.250 nan 0.000 0.438 173 H N -0.256 118.643 119.070 -0.285 0.000 2.448 173 H HA 0.074 4.628 4.556 -0.004 0.000 0.292 173 H C 1.510 176.617 175.328 -0.368 0.000 1.035 173 H CA 1.181 57.071 56.048 -0.264 0.000 1.349 173 H CB 0.402 30.058 29.762 -0.176 0.000 1.425 173 H HN 0.137 nan 8.280 nan 0.000 0.539 174 T N 0.285 114.528 114.554 -0.517 0.000 3.056 174 T HA 0.172 4.519 4.350 -0.004 0.000 0.241 174 T C 2.078 176.374 174.700 -0.674 0.000 1.006 174 T CA -0.069 61.628 62.100 -0.671 0.000 1.115 174 T CB 0.309 68.451 68.868 -1.211 0.000 0.939 174 T HN 0.087 nan 8.240 nan 0.000 0.462 175 L N 0.990 121.719 121.223 -0.823 0.000 2.558 175 L HA 0.329 4.667 4.340 -0.004 0.000 0.225 175 L C 1.429 178.036 176.870 -0.439 0.000 1.128 175 L CA -0.256 54.165 54.840 -0.698 0.000 0.868 175 L CB -0.271 41.243 42.059 -0.907 0.000 1.006 175 L HN 0.192 nan 8.230 nan 0.000 0.454 176 G N 0.000 108.570 108.800 -0.383 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 44.934 45.100 -0.277 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925