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 2iu2_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLDLYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLDKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN 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 0.000 174.707 174.700 0.011 0.000 1.109 5 T CA 0.000 62.108 62.100 0.014 0.000 1.349 5 T CB 0.000 68.873 68.868 0.008 0.000 0.612 6 S N 2.755 118.464 115.700 0.014 0.000 2.552 6 S HA 0.066 4.534 4.470 -0.002 0.000 0.289 6 S C 1.768 176.365 174.600 -0.005 0.000 1.304 6 S CA 0.737 58.938 58.200 0.003 0.000 1.063 6 S CB 0.753 63.953 63.200 -0.000 0.000 0.848 6 S HN 0.818 nan 8.310 nan 0.000 0.499 7 Q N 3.400 123.193 119.800 -0.011 0.000 2.297 7 Q HA -0.104 4.235 4.340 -0.002 0.000 0.208 7 Q C 1.538 177.525 176.000 -0.022 0.000 0.981 7 Q CA 1.863 57.657 55.803 -0.014 0.000 0.876 7 Q CB -0.567 28.162 28.738 -0.015 0.000 0.921 7 Q HN 0.740 nan 8.270 nan 0.000 0.446 8 V N -1.796 118.099 119.914 -0.032 0.000 3.354 8 V HA 0.147 4.266 4.120 -0.002 0.000 0.258 8 V C 1.210 177.272 176.094 -0.054 0.000 1.159 8 V CA 0.019 62.289 62.300 -0.050 0.000 1.125 8 V CB -0.562 31.219 31.823 -0.071 0.000 0.774 8 V HN 0.219 nan 8.190 nan 0.000 0.464 9 R N 1.750 122.232 120.500 -0.030 0.000 2.522 9 R HA 0.239 4.577 4.340 -0.002 0.000 0.284 9 R C -0.237 176.065 176.300 0.004 0.000 1.032 9 R CA 0.400 56.496 56.100 -0.006 0.000 1.049 9 R CB 0.105 30.430 30.300 0.042 0.000 0.956 9 R HN 0.741 nan 8.270 nan 0.000 0.422 10 Q N 3.629 123.436 119.800 0.011 0.000 2.313 10 Q HA 0.066 4.405 4.340 -0.002 0.000 0.255 10 Q C -1.053 174.984 176.000 0.062 0.000 0.944 10 Q CA -0.503 55.313 55.803 0.021 0.000 0.881 10 Q CB 1.149 29.880 28.738 -0.011 0.000 1.375 10 Q HN 0.819 nan 8.270 nan 0.000 0.422 11 N N 2.042 120.791 118.700 0.081 0.000 2.747 11 N HA -0.259 4.479 4.740 -0.002 0.000 0.249 11 N C -2.097 173.531 175.510 0.196 0.000 1.107 11 N CA 0.980 54.096 53.050 0.109 0.000 0.707 11 N CB -0.890 37.649 38.487 0.086 0.000 1.054 11 N HN 0.564 nan 8.380 nan 0.000 0.555 12 Y N 1.452 121.766 120.300 0.024 0.000 2.464 12 Y HA 0.371 4.920 4.550 -0.002 0.000 0.326 12 Y C 0.145 176.076 175.900 0.052 0.000 0.969 12 Y CA -1.147 56.975 58.100 0.037 0.000 1.270 12 Y CB 0.179 38.643 38.460 0.006 0.000 1.103 12 Y HN 0.167 nan 8.280 nan 0.000 0.491 13 H N 4.589 123.532 119.070 -0.212 0.000 2.707 13 H HA 0.052 4.606 4.556 -0.002 0.000 0.359 13 H C 1.027 176.169 175.328 -0.310 0.000 1.113 13 H CA 0.759 56.690 56.048 -0.195 0.000 1.422 13 H CB 1.351 31.032 29.762 -0.135 0.000 1.443 13 H HN 0.871 nan 8.280 nan 0.000 0.591 14 Q N 2.262 121.862 119.800 -0.334 0.000 2.133 14 Q HA -0.200 4.139 4.340 -0.002 0.000 0.208 14 Q C 0.905 176.894 176.000 -0.018 0.000 0.991 14 Q CA 2.113 57.817 55.803 -0.166 0.000 0.867 14 Q CB 0.210 28.835 28.738 -0.189 0.000 0.911 14 Q HN 0.678 nan 8.270 nan 0.000 0.417 15 D N -0.762 119.787 120.400 0.248 0.000 2.144 15 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 15 D C 1.984 178.259 176.300 -0.041 0.000 0.978 15 D CA 0.993 55.044 54.000 0.085 0.000 0.833 15 D CB -0.192 40.629 40.800 0.035 0.000 0.961 15 D HN 0.066 nan 8.370 nan 0.000 0.470 16 S N 0.320 115.953 115.700 -0.112 0.000 2.356 16 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 16 S C 1.840 176.290 174.600 -0.250 0.000 1.032 16 S CA 1.028 59.106 58.200 -0.205 0.000 1.005 16 S CB -0.167 62.849 63.200 -0.305 0.000 0.867 16 S HN 0.363 nan 8.310 nan 0.000 0.449 17 E N 1.308 121.245 120.200 -0.438 0.000 2.038 17 E HA -0.209 4.139 4.350 -0.002 0.000 0.195 17 E C 2.164 178.755 176.600 -0.015 0.000 1.000 17 E CA 1.196 57.475 56.400 -0.201 0.000 0.803 17 E CB -0.286 29.313 29.700 -0.169 0.000 0.750 17 E HN 0.466 nan 8.360 nan 0.000 0.448 18 A N 1.137 123.940 122.820 -0.027 0.000 1.902 18 A HA -0.128 4.190 4.320 -0.002 0.000 0.217 18 A C 2.406 179.999 177.584 0.015 0.000 1.181 18 A CA 2.022 54.064 52.037 0.008 0.000 0.623 18 A CB -0.838 18.157 19.000 -0.008 0.000 0.818 18 A HN 0.440 nan 8.150 nan 0.000 0.443 19 A N -0.197 122.621 122.820 -0.002 0.000 1.933 19 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 19 A C 2.008 179.610 177.584 0.030 0.000 1.175 19 A CA 1.526 53.568 52.037 0.009 0.000 0.628 19 A CB -0.465 18.534 19.000 -0.001 0.000 0.814 19 A HN 0.411 nan 8.150 nan 0.000 0.444 20 I N 0.790 121.386 120.570 0.043 0.000 2.226 20 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 20 I C 1.927 178.083 176.117 0.065 0.000 1.100 20 I CA 1.332 62.672 61.300 0.066 0.000 1.374 20 I CB -1.558 36.503 38.000 0.103 0.000 1.057 20 I HN 0.330 nan 8.210 nan 0.000 0.413 21 N N 1.056 119.801 118.700 0.075 0.000 2.120 21 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 21 N C 1.942 177.492 175.510 0.066 0.000 1.024 21 N CA 1.134 54.235 53.050 0.085 0.000 0.852 21 N CB -0.289 38.273 38.487 0.125 0.000 1.003 21 N HN 0.409 nan 8.380 nan 0.000 0.424 22 R N 0.426 120.955 120.500 0.048 0.000 2.092 22 R HA -0.100 4.239 4.340 -0.002 0.000 0.231 22 R C 2.095 178.416 176.300 0.035 0.000 1.119 22 R CA 1.014 57.135 56.100 0.035 0.000 0.970 22 R CB -0.172 30.140 30.300 0.019 0.000 0.864 22 R HN 0.203 nan 8.270 nan 0.000 0.440 23 Q N 1.103 120.922 119.800 0.032 0.000 2.119 23 Q HA -0.061 4.277 4.340 -0.002 0.000 0.201 23 Q C 1.815 177.834 176.000 0.032 0.000 0.972 23 Q CA 1.315 57.130 55.803 0.020 0.000 0.847 23 Q CB -0.084 28.654 28.738 0.000 0.000 0.903 23 Q HN 0.317 nan 8.270 nan 0.000 0.433 24 I N 0.602 121.201 120.570 0.049 0.000 2.163 24 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 24 I C 2.414 178.576 176.117 0.075 0.000 1.085 24 I CA 1.440 62.778 61.300 0.064 0.000 1.347 24 I CB -0.501 37.538 38.000 0.065 0.000 1.044 24 I HN 0.407 nan 8.210 nan 0.000 0.408 25 N N 1.059 119.802 118.700 0.072 0.000 2.120 25 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 25 N C 2.017 177.600 175.510 0.122 0.000 1.024 25 N CA 1.330 54.431 53.050 0.086 0.000 0.852 25 N CB 0.008 38.534 38.487 0.065 0.000 1.003 25 N HN 0.192 nan 8.380 nan 0.000 0.424 26 L N 1.721 123.005 121.223 0.102 0.000 2.093 26 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 26 L C 1.459 178.442 176.870 0.187 0.000 1.085 26 L CA 1.767 56.692 54.840 0.142 0.000 0.755 26 L CB -0.747 41.361 42.059 0.081 0.000 0.904 26 L HN 0.024 nan 8.230 nan 0.000 0.435 27 D N -0.625 119.852 120.400 0.129 0.000 2.144 27 D HA -0.150 4.489 4.640 -0.002 0.000 0.200 27 D C 2.317 178.704 176.300 0.144 0.000 0.978 27 D CA 1.372 55.452 54.000 0.133 0.000 0.833 27 D CB -0.128 40.739 40.800 0.111 0.000 0.961 27 D HN 0.349 nan 8.370 nan 0.000 0.470 28 L N -0.369 120.938 121.223 0.141 0.000 2.056 28 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 28 L C 2.380 179.354 176.870 0.174 0.000 1.078 28 L CA 0.849 55.764 54.840 0.126 0.000 0.749 28 L CB -0.469 41.645 42.059 0.093 0.000 0.901 28 L HN 0.063 nan 8.230 nan 0.000 0.433 29 Y N 1.011 121.373 120.300 0.103 0.000 2.097 29 Y HA -0.330 4.219 4.550 -0.002 0.000 0.282 29 Y C 2.510 178.489 175.900 0.131 0.000 1.152 29 Y CA 1.420 59.605 58.100 0.142 0.000 1.136 29 Y CB -0.438 38.083 38.460 0.102 0.000 0.975 29 Y HN 0.102 nan 8.280 nan 0.000 0.498 30 A N -0.788 122.060 122.820 0.046 0.000 1.908 30 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 30 A C 2.523 180.103 177.584 -0.007 0.000 1.181 30 A CA 2.136 54.132 52.037 -0.068 0.000 0.627 30 A CB -1.557 17.510 19.000 0.112 0.000 0.818 30 A HN 0.545 nan 8.150 nan 0.000 0.445 31 S N -2.040 113.725 115.700 0.108 0.000 2.374 31 S HA -0.225 4.244 4.470 -0.002 0.000 0.227 31 S C 1.940 176.645 174.600 0.175 0.000 1.037 31 S CA 1.853 60.146 58.200 0.156 0.000 1.024 31 S CB -0.515 62.762 63.200 0.129 0.000 0.861 31 S HN 0.623 nan 8.310 nan 0.000 0.456 32 Y N 1.942 122.206 120.300 -0.060 0.000 2.200 32 Y HA -0.019 4.530 4.550 -0.002 0.000 0.290 32 Y C 2.411 178.221 175.900 -0.149 0.000 1.137 32 Y CA 0.773 58.830 58.100 -0.073 0.000 1.163 32 Y CB -0.953 37.468 38.460 -0.065 0.000 0.988 32 Y HN 0.110 nan 8.280 nan 0.000 0.518 33 V N -0.723 119.005 119.914 -0.309 0.000 2.287 33 V HA -0.348 3.771 4.120 -0.002 0.000 0.248 33 V C 2.093 177.914 176.094 -0.455 0.000 1.053 33 V CA 2.184 64.200 62.300 -0.474 0.000 1.027 33 V CB -1.013 30.388 31.823 -0.705 0.000 0.646 33 V HN 0.323 nan 8.190 nan 0.000 0.447 34 Y N -0.723 119.449 120.300 -0.213 0.000 2.293 34 Y HA -0.139 4.410 4.550 -0.002 0.000 0.291 34 Y C 2.118 177.984 175.900 -0.056 0.000 1.137 34 Y CA 1.152 59.146 58.100 -0.177 0.000 1.202 34 Y CB -0.617 37.799 38.460 -0.073 0.000 0.990 34 Y HN 0.195 nan 8.280 nan 0.000 0.537 35 L N -0.867 120.464 121.223 0.179 0.000 2.046 35 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 35 L C 2.563 179.590 176.870 0.262 0.000 1.077 35 L CA 2.133 57.126 54.840 0.254 0.000 0.747 35 L CB -1.168 41.081 42.059 0.317 0.000 0.896 35 L HN 0.169 nan 8.230 nan 0.000 0.432 36 S N -1.026 114.743 115.700 0.115 0.000 2.356 36 S HA -0.220 4.249 4.470 -0.002 0.000 0.223 36 S C 2.049 176.758 174.600 0.181 0.000 1.032 36 S CA 1.704 60.008 58.200 0.172 0.000 1.005 36 S CB -0.254 63.046 63.200 0.168 0.000 0.867 36 S HN 0.520 nan 8.310 nan 0.000 0.449 37 M N 0.759 120.219 119.600 -0.234 0.000 2.080 37 M HA -0.102 4.377 4.480 -0.002 0.000 0.260 37 M C 2.589 179.018 176.300 0.216 0.000 1.068 37 M CA 1.707 56.724 55.300 -0.471 0.000 1.109 37 M CB -0.706 31.264 32.600 -1.050 0.000 1.342 37 M HN 0.457 nan 8.290 nan 0.000 0.405 38 S N -0.186 115.684 115.700 0.282 0.000 2.359 38 S HA -0.201 4.268 4.470 -0.002 0.000 0.222 38 S C 1.731 176.442 174.600 0.185 0.000 1.038 38 S CA 1.595 59.986 58.200 0.318 0.000 1.051 38 S CB -0.390 62.876 63.200 0.109 0.000 0.944 38 S HN 0.485 nan 8.310 nan 0.000 0.433 39 Y N -0.105 120.344 120.300 0.248 0.000 2.509 39 Y HA 0.038 4.587 4.550 -0.002 0.000 0.293 39 Y C 2.084 178.085 175.900 0.169 0.000 1.133 39 Y CA 0.901 59.116 58.100 0.191 0.000 1.283 39 Y CB -0.544 38.004 38.460 0.148 0.000 1.001 39 Y HN 0.501 nan 8.280 nan 0.000 0.555 40 Y N -0.437 119.962 120.300 0.166 0.000 2.128 40 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 40 Y C 1.554 177.351 175.900 -0.171 0.000 1.154 40 Y CA 1.553 59.635 58.100 -0.029 0.000 1.149 40 Y CB -0.786 37.631 38.460 -0.072 0.000 0.976 40 Y HN 0.059 nan 8.280 nan 0.000 0.505 41 F N 0.041 120.061 119.950 0.116 0.000 2.604 41 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 41 F C 1.938 177.723 175.800 -0.025 0.000 1.131 41 F CA 1.404 59.411 58.000 0.011 0.000 1.457 41 F CB -0.501 38.631 39.000 0.220 0.000 1.095 41 F HN 0.131 nan 8.300 nan 0.000 0.574 42 D N -0.155 120.304 120.400 0.098 0.000 2.355 42 D HA -0.026 4.613 4.640 -0.002 0.000 0.218 42 D C 0.790 177.113 176.300 0.038 0.000 1.004 42 D CA 0.160 54.199 54.000 0.065 0.000 0.880 42 D CB 0.151 40.989 40.800 0.064 0.000 0.911 42 D HN 0.045 nan 8.370 nan 0.000 0.528 43 R N 0.809 121.277 120.500 -0.053 0.000 2.679 43 R HA 0.031 4.370 4.340 -0.002 0.000 0.268 43 R C 1.399 177.664 176.300 -0.058 0.000 1.044 43 R CA 0.527 56.583 56.100 -0.074 0.000 1.105 43 R CB 0.480 30.664 30.300 -0.194 0.000 0.989 43 R HN 0.304 nan 8.270 nan 0.000 0.447 44 D N 1.654 122.039 120.400 -0.025 0.000 2.264 44 D HA -0.167 4.472 4.640 -0.002 0.000 0.208 44 D C 0.235 176.520 176.300 -0.024 0.000 0.966 44 D CA 1.015 55.009 54.000 -0.010 0.000 0.864 44 D CB 0.049 40.850 40.800 0.003 0.000 0.933 44 D HN 0.597 nan 8.370 nan 0.000 0.499 45 D N 0.233 120.599 120.400 -0.056 0.000 2.368 45 D HA 0.037 4.676 4.640 -0.002 0.000 0.218 45 D C 1.434 177.677 176.300 -0.094 0.000 1.112 45 D CA -0.260 53.706 54.000 -0.057 0.000 0.834 45 D CB 0.649 41.420 40.800 -0.048 0.000 0.953 45 D HN 0.243 nan 8.370 nan 0.000 0.505 46 V N -0.053 119.782 119.914 -0.132 0.000 3.278 46 V HA 0.440 4.559 4.120 -0.002 0.000 0.215 46 V C 1.046 177.134 176.094 -0.009 0.000 1.287 46 V CA 0.290 62.497 62.300 -0.156 0.000 1.302 46 V CB -0.554 30.981 31.823 -0.480 0.000 1.228 46 V HN 0.296 nan 8.190 nan 0.000 0.523 47 A N 0.848 123.674 122.820 0.010 0.000 2.800 47 A HA -0.192 4.127 4.320 -0.002 0.000 0.292 47 A C -0.068 177.593 177.584 0.129 0.000 1.474 47 A CA 0.792 52.871 52.037 0.069 0.000 0.744 47 A CB -2.179 16.856 19.000 0.059 0.000 1.044 47 A HN 0.476 nan 8.150 nan 0.000 0.489 48 L N -0.331 121.007 121.223 0.190 0.000 2.335 48 L HA 0.286 4.624 4.340 -0.002 0.000 0.268 48 L C 1.378 178.375 176.870 0.213 0.000 1.037 48 L CA -0.536 54.436 54.840 0.220 0.000 0.895 48 L CB 0.916 43.119 42.059 0.240 0.000 1.266 48 L HN 0.425 nan 8.230 nan 0.000 0.439 49 K N 0.573 121.037 120.400 0.107 0.000 2.147 49 K HA -0.095 4.223 4.320 -0.002 0.000 0.205 49 K C 1.317 177.930 176.600 0.023 0.000 1.049 49 K CA 1.105 57.427 56.287 0.058 0.000 0.936 49 K CB 0.137 32.644 32.500 0.013 0.000 0.722 49 K HN 0.514 nan 8.250 nan 0.000 0.446 50 N N 0.155 118.842 118.700 -0.022 0.000 2.333 50 N HA -0.019 4.720 4.740 -0.002 0.000 0.178 50 N C 1.603 177.005 175.510 -0.181 0.000 1.018 50 N CA 0.805 53.776 53.050 -0.130 0.000 0.882 50 N CB -0.125 38.218 38.487 -0.240 0.000 0.984 50 N HN 0.061 nan 8.380 nan 0.000 0.434 51 F N 2.020 121.824 119.950 -0.244 0.000 2.095 51 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 51 F C 2.455 178.160 175.800 -0.159 0.000 1.104 51 F CA 1.283 59.042 58.000 -0.402 0.000 1.232 51 F CB -0.504 38.028 39.000 -0.780 0.000 0.987 51 F HN 0.017 nan 8.300 nan 0.000 0.475 52 A N -0.121 122.839 122.820 0.233 0.000 1.883 52 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 52 A C 2.213 179.833 177.584 0.061 0.000 1.186 52 A CA 1.962 54.131 52.037 0.220 0.000 0.624 52 A CB -0.649 18.420 19.000 0.115 0.000 0.822 52 A HN 0.354 nan 8.150 nan 0.000 0.444 53 K N -2.012 118.384 120.400 -0.008 0.000 2.057 53 K HA -0.130 4.188 4.320 -0.002 0.000 0.206 53 K C 1.993 178.555 176.600 -0.064 0.000 1.050 53 K CA 1.524 57.781 56.287 -0.050 0.000 0.935 53 K CB -0.370 32.089 32.500 -0.068 0.000 0.715 53 K HN 0.584 nan 8.250 nan 0.000 0.439 54 Y N 0.784 120.927 120.300 -0.261 0.000 2.097 54 Y HA -0.272 4.277 4.550 -0.002 0.000 0.282 54 Y C 1.828 177.544 175.900 -0.307 0.000 1.152 54 Y CA 1.647 59.524 58.100 -0.373 0.000 1.136 54 Y CB -0.305 37.750 38.460 -0.676 0.000 0.975 54 Y HN -0.080 nan 8.280 nan 0.000 0.498 55 F N -1.010 118.920 119.950 -0.033 0.000 2.234 55 F HA -0.131 4.395 4.527 -0.002 0.000 0.299 55 F C 2.149 177.838 175.800 -0.185 0.000 1.087 55 F CA 0.857 58.789 58.000 -0.113 0.000 1.340 55 F CB -1.146 37.956 39.000 0.169 0.000 1.031 55 F HN 0.136 nan 8.300 nan 0.000 0.500 56 L N -0.285 120.934 121.223 -0.006 0.000 2.083 56 L HA -0.219 4.119 4.340 -0.002 0.000 0.209 56 L C 2.480 179.132 176.870 -0.363 0.000 1.083 56 L CA 1.856 56.588 54.840 -0.180 0.000 0.752 56 L CB -1.019 40.932 42.059 -0.180 0.000 0.899 56 L HN 0.208 nan 8.230 nan 0.000 0.433 57 H N -1.195 117.668 119.070 -0.345 0.000 2.321 57 H HA -0.156 4.399 4.556 -0.002 0.000 0.300 57 H C 2.082 177.198 175.328 -0.353 0.000 1.087 57 H CA 1.982 57.840 56.048 -0.318 0.000 1.319 57 H CB 0.135 29.716 29.762 -0.303 0.000 1.379 57 H HN 0.337 nan 8.280 nan 0.000 0.501 58 Q N 0.054 119.492 119.800 -0.603 0.000 2.084 58 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 58 Q C 2.648 178.375 176.000 -0.455 0.000 0.978 58 Q CA 1.390 56.743 55.803 -0.750 0.000 0.844 58 Q CB -0.961 26.993 28.738 -1.307 0.000 0.898 58 Q HN 0.450 nan 8.270 nan 0.000 0.426 59 S N 0.054 115.610 115.700 -0.239 0.000 2.359 59 S HA -0.217 4.252 4.470 -0.002 0.000 0.223 59 S C 1.790 176.394 174.600 0.007 0.000 1.039 59 S CA 1.539 59.738 58.200 -0.000 0.000 1.042 59 S CB -0.245 62.975 63.200 0.033 0.000 0.915 59 S HN 0.589 nan 8.310 nan 0.000 0.439 60 H N -0.398 118.610 119.070 -0.102 0.000 2.387 60 H HA -0.043 4.512 4.556 -0.002 0.000 0.299 60 H C 2.374 177.589 175.328 -0.188 0.000 1.090 60 H CA 1.350 57.336 56.048 -0.105 0.000 1.332 60 H CB -0.073 29.643 29.762 -0.077 0.000 1.386 60 H HN 0.399 nan 8.280 nan 0.000 0.516 61 E N 0.908 120.967 120.200 -0.233 0.000 2.077 61 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 61 E C 2.031 178.326 176.600 -0.508 0.000 0.989 61 E CA 1.111 57.277 56.400 -0.391 0.000 0.800 61 E CB 0.086 29.464 29.700 -0.537 0.000 0.746 61 E HN 0.357 nan 8.360 nan 0.000 0.452 62 E N 0.008 120.014 120.200 -0.324 0.000 2.110 62 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 62 E C 2.176 178.763 176.600 -0.021 0.000 0.988 62 E CA 1.079 57.379 56.400 -0.166 0.000 0.804 62 E CB -0.285 29.440 29.700 0.041 0.000 0.745 62 E HN 0.126 nan 8.360 nan 0.000 0.458 63 R N 1.460 121.966 120.500 0.011 0.000 2.083 63 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 63 R C 1.984 178.321 176.300 0.060 0.000 1.137 63 R CA 1.460 57.591 56.100 0.053 0.000 0.951 63 R CB -0.157 30.182 30.300 0.066 0.000 0.851 63 R HN -0.022 nan 8.270 nan 0.000 0.434 64 E N -0.007 120.210 120.200 0.028 0.000 2.110 64 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 64 E C 2.037 178.778 176.600 0.236 0.000 0.988 64 E CA 1.587 58.040 56.400 0.089 0.000 0.804 64 E CB -0.468 29.267 29.700 0.058 0.000 0.745 64 E HN 0.678 nan 8.360 nan 0.000 0.458 65 H N 0.275 119.443 119.070 0.163 0.000 2.319 65 H HA -0.079 4.475 4.556 -0.002 0.000 0.299 65 H C 2.067 177.521 175.328 0.209 0.000 1.092 65 H CA 0.891 57.102 56.048 0.272 0.000 1.302 65 H CB 0.099 29.991 29.762 0.217 0.000 1.373 65 H HN 0.198 nan 8.280 nan 0.000 0.497 66 A N 1.252 124.224 122.820 0.254 0.000 1.902 66 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 66 A C 2.119 179.792 177.584 0.149 0.000 1.181 66 A CA 1.669 53.803 52.037 0.162 0.000 0.623 66 A CB -0.337 18.732 19.000 0.115 0.000 0.818 66 A HN 0.455 nan 8.150 nan 0.000 0.443 67 E N -0.609 119.675 120.200 0.140 0.000 2.110 67 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 67 E C 2.083 178.761 176.600 0.131 0.000 0.988 67 E CA 1.400 57.864 56.400 0.106 0.000 0.804 67 E CB -0.109 29.640 29.700 0.082 0.000 0.745 67 E HN 0.665 nan 8.360 nan 0.000 0.458 68 K N 0.843 121.363 120.400 0.199 0.000 2.097 68 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 68 K C 2.053 178.819 176.600 0.277 0.000 1.050 68 K CA 0.665 57.088 56.287 0.227 0.000 0.938 68 K CB 0.058 32.708 32.500 0.251 0.000 0.718 68 K HN 0.051 nan 8.250 nan 0.000 0.442 69 L N 0.412 121.816 121.223 0.301 0.000 2.141 69 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 69 L C 2.474 179.377 176.870 0.054 0.000 1.094 69 L CA 1.003 55.950 54.840 0.180 0.000 0.763 69 L CB -0.207 41.954 42.059 0.170 0.000 0.908 69 L HN 0.261 nan 8.230 nan 0.000 0.437 70 M N -0.606 119.034 119.600 0.067 0.000 2.117 70 M HA -0.234 4.244 4.480 -0.002 0.000 0.262 70 M C 2.381 178.681 176.300 -0.001 0.000 1.065 70 M CA 1.654 56.969 55.300 0.026 0.000 1.114 70 M CB -0.316 32.301 32.600 0.029 0.000 1.361 70 M HN 0.108 nan 8.290 nan 0.000 0.408 71 K N 0.762 121.173 120.400 0.018 0.000 2.057 71 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 71 K C 2.034 178.600 176.600 -0.056 0.000 1.049 71 K CA 1.112 57.397 56.287 -0.003 0.000 0.931 71 K CB -0.242 32.279 32.500 0.035 0.000 0.714 71 K HN 0.260 nan 8.250 nan 0.000 0.440 72 L N 1.628 122.786 121.223 -0.108 0.000 2.012 72 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 72 L C 2.375 179.099 176.870 -0.243 0.000 1.073 72 L CA 2.038 56.707 54.840 -0.285 0.000 0.748 72 L CB -0.995 40.628 42.059 -0.726 0.000 0.891 72 L HN 0.367 nan 8.230 nan 0.000 0.431 73 Q N 0.494 120.208 119.800 -0.143 0.000 2.030 73 Q HA -0.227 4.111 4.340 -0.002 0.000 0.204 73 Q C 1.948 177.883 176.000 -0.109 0.000 0.986 73 Q CA 2.357 58.118 55.803 -0.071 0.000 0.843 73 Q CB -0.202 28.541 28.738 0.009 0.000 0.904 73 Q HN 0.500 nan 8.270 nan 0.000 0.420 74 N N -0.142 118.503 118.700 -0.091 0.000 2.166 74 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 74 N C 1.650 177.086 175.510 -0.124 0.000 1.019 74 N CA 1.298 54.294 53.050 -0.089 0.000 0.856 74 N CB -0.206 38.242 38.487 -0.064 0.000 0.993 74 N HN 0.429 nan 8.380 nan 0.000 0.426 75 Q N 0.037 119.750 119.800 -0.145 0.000 2.135 75 Q HA -0.030 4.309 4.340 -0.002 0.000 0.204 75 Q C 1.250 177.100 176.000 -0.249 0.000 0.981 75 Q CA 1.069 56.773 55.803 -0.164 0.000 0.856 75 Q CB 0.092 28.744 28.738 -0.143 0.000 0.902 75 Q HN 0.197 nan 8.270 nan 0.000 0.425 76 R N -1.059 119.212 120.500 -0.382 0.000 2.310 76 R HA 0.088 4.427 4.340 -0.002 0.000 0.202 76 R C 1.037 177.112 176.300 -0.374 0.000 0.933 76 R CA 0.774 56.528 56.100 -0.578 0.000 1.054 76 R CB 0.493 30.017 30.300 -1.294 0.000 0.985 76 R HN 0.445 nan 8.270 nan 0.000 0.489 77 G N 0.231 108.910 108.800 -0.202 0.000 2.143 77 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.249 77 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.249 77 G C 0.537 175.457 174.900 0.034 0.000 0.981 77 G CA 0.133 45.194 45.100 -0.066 0.000 0.665 77 G HN 0.586 nan 8.290 nan 0.000 0.528 78 G N -0.882 107.965 108.800 0.078 0.000 2.616 78 G HA2 0.568 4.527 3.960 -0.002 0.000 0.268 78 G HA3 0.568 4.527 3.960 -0.002 0.000 0.268 78 G C -0.067 174.890 174.900 0.095 0.000 1.213 78 G CA -0.589 44.646 45.100 0.225 0.000 0.926 78 G HN 0.330 nan 8.290 nan 0.000 0.523 79 R N -0.209 120.356 120.500 0.108 0.000 2.480 79 R HA 0.300 4.638 4.340 -0.002 0.000 0.306 79 R C -0.354 175.902 176.300 -0.073 0.000 0.958 79 R CA -0.741 55.348 56.100 -0.018 0.000 0.861 79 R CB 1.730 32.028 30.300 -0.004 0.000 1.171 79 R HN 0.450 nan 8.270 nan 0.000 0.445 80 I N 3.712 124.165 120.570 -0.195 0.000 2.533 80 I HA 0.090 4.259 4.170 -0.002 0.000 0.284 80 I C -0.240 175.636 176.117 -0.401 0.000 1.109 80 I CA 0.572 61.775 61.300 -0.162 0.000 1.412 80 I CB 0.164 38.088 38.000 -0.126 0.000 1.396 80 I HN 0.271 nan 8.210 nan 0.000 0.543 81 F N 6.641 126.602 119.950 0.019 0.000 2.499 81 F HA 0.474 5.000 4.527 -0.002 0.000 0.333 81 F C -0.119 175.690 175.800 0.015 0.000 1.138 81 F CA -0.488 57.520 58.000 0.014 0.000 0.945 81 F CB 1.243 40.249 39.000 0.010 0.000 1.181 81 F HN 0.174 nan 8.300 nan 0.000 0.435 82 L N 4.253 125.563 121.223 0.144 0.000 2.357 82 L HA 0.470 4.808 4.340 -0.002 0.000 0.273 82 L C -0.189 176.743 176.870 0.103 0.000 1.080 82 L CA -0.718 54.178 54.840 0.093 0.000 0.803 82 L CB 1.006 43.093 42.059 0.046 0.000 1.174 82 L HN 0.492 nan 8.230 nan 0.000 0.443 83 Q N 0.717 120.564 119.800 0.078 0.000 2.445 83 Q HA 0.347 4.686 4.340 -0.002 0.000 0.281 83 Q C -1.264 174.768 176.000 0.052 0.000 1.101 83 Q CA -1.030 54.811 55.803 0.063 0.000 0.833 83 Q CB 1.573 30.343 28.738 0.053 0.000 1.416 83 Q HN 0.439 nan 8.270 nan 0.000 0.451 84 D N 0.936 121.364 120.400 0.047 0.000 2.478 84 D HA 0.069 4.708 4.640 -0.002 0.000 0.234 84 D C -0.059 176.282 176.300 0.069 0.000 1.154 84 D CA 0.612 54.642 54.000 0.049 0.000 0.874 84 D CB 0.474 41.305 40.800 0.051 0.000 1.198 84 D HN 0.278 nan 8.370 nan 0.000 0.455 85 I N 2.813 123.426 120.570 0.072 0.000 2.291 85 I HA 0.015 4.183 4.170 -0.002 0.000 0.290 85 I C 0.610 176.877 176.117 0.249 0.000 1.050 85 I CA -0.766 60.616 61.300 0.137 0.000 1.245 85 I CB 0.541 38.557 38.000 0.026 0.000 1.405 85 I HN -0.042 nan 8.210 nan 0.000 0.478 86 Q N 6.268 126.250 119.800 0.304 0.000 2.361 86 Q HA 0.054 4.393 4.340 -0.002 0.000 0.276 86 Q C 0.059 176.350 176.000 0.485 0.000 1.022 86 Q CA 0.003 55.993 55.803 0.312 0.000 0.898 86 Q CB 0.744 29.579 28.738 0.162 0.000 1.246 86 Q HN 0.581 nan 8.270 nan 0.000 0.410 87 K N 2.141 122.739 120.400 0.329 0.000 2.414 87 K HA 0.277 4.596 4.320 -0.002 0.000 0.272 87 K C -2.267 174.420 176.600 0.146 0.000 0.993 87 K CA -1.272 55.113 56.287 0.162 0.000 0.964 87 K CB -0.329 32.215 32.500 0.074 0.000 0.925 87 K HN 0.166 nan 8.250 nan 0.000 0.487 88 P HA -0.009 nan 4.420 nan 0.000 0.271 88 P C -0.221 177.111 177.300 0.054 0.000 1.233 88 P CA -0.267 62.866 63.100 0.055 0.000 0.789 88 P CB 0.407 32.133 31.700 0.045 0.000 0.951 89 D N -0.738 119.711 120.400 0.083 0.000 2.219 89 D HA -0.043 4.596 4.640 -0.002 0.000 0.205 89 D C 0.175 176.319 176.300 -0.260 0.000 0.970 89 D CA 1.133 55.106 54.000 -0.044 0.000 0.851 89 D CB -0.131 40.671 40.800 0.004 0.000 0.943 89 D HN 0.284 nan 8.370 nan 0.000 0.488 90 C N 0.379 119.351 119.300 -0.547 0.000 2.561 90 C HA 0.340 4.799 4.460 -0.002 0.000 0.319 90 C C 1.153 175.646 174.990 -0.828 0.000 1.198 90 C CA -0.979 57.496 59.018 -0.906 0.000 1.665 90 C CB 2.370 29.125 27.740 -1.641 0.000 2.258 90 C HN 0.188 nan 8.230 nan 0.000 0.493 91 D N -0.045 119.986 120.400 -0.615 0.000 2.379 91 D HA 0.031 4.670 4.640 -0.002 0.000 0.218 91 D C -0.040 175.974 176.300 -0.476 0.000 1.006 91 D CA 0.995 54.758 54.000 -0.395 0.000 0.893 91 D CB 0.248 40.925 40.800 -0.205 0.000 1.019 91 D HN 0.623 nan 8.370 nan 0.000 0.503 92 D N -0.601 119.409 120.400 -0.649 0.000 2.408 92 D HA 0.082 4.721 4.640 -0.002 0.000 0.243 92 D C -0.297 175.402 176.300 -1.001 0.000 1.075 92 D CA -0.615 53.023 54.000 -0.604 0.000 0.832 92 D CB 0.876 41.520 40.800 -0.259 0.000 1.162 92 D HN -0.045 nan 8.370 nan 0.000 0.515 93 W N 3.098 123.611 121.300 -1.311 0.000 3.278 93 W HA 0.187 4.846 4.660 -0.002 0.000 0.308 93 W C 1.657 177.797 176.519 -0.633 0.000 1.253 93 W CA -0.329 56.453 57.345 -0.938 0.000 1.759 93 W CB 0.376 29.317 29.460 -0.865 0.000 1.093 93 W HN 0.671 nan 8.180 nan 0.000 0.648 94 E N -0.603 119.356 120.200 -0.402 0.000 4.363 94 E HA -0.297 4.052 4.350 -0.002 0.000 0.168 94 E C 0.300 176.987 176.600 0.144 0.000 1.142 94 E CA 1.871 58.251 56.400 -0.033 0.000 2.522 94 E CB -1.440 28.244 29.700 -0.026 0.000 1.706 94 E HN 0.154 nan 8.360 nan 0.000 0.510 95 S N -2.615 113.205 115.700 0.199 0.000 2.595 95 S HA 0.548 5.017 4.470 -0.002 0.000 0.270 95 S C 0.855 175.680 174.600 0.375 0.000 1.145 95 S CA -0.192 58.158 58.200 0.251 0.000 0.825 95 S CB 1.013 64.293 63.200 0.134 0.000 1.107 95 S HN 0.482 nan 8.310 nan 0.000 0.461 96 G N 0.549 109.446 108.800 0.162 0.000 2.476 96 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.218 96 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.218 96 G C 1.201 176.220 174.900 0.199 0.000 1.164 96 G CA 1.248 46.212 45.100 -0.226 0.000 0.768 96 G HN 0.824 nan 8.290 nan 0.000 0.560 97 L N 1.332 122.630 121.223 0.124 0.000 1.994 97 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 97 L C 2.324 179.293 176.870 0.164 0.000 1.071 97 L CA 2.626 57.535 54.840 0.115 0.000 0.745 97 L CB -1.005 41.084 42.059 0.051 0.000 0.892 97 L HN 0.307 nan 8.230 nan 0.000 0.431 98 N N -0.352 118.448 118.700 0.165 0.000 2.120 98 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 98 N C 1.792 177.431 175.510 0.215 0.000 1.024 98 N CA 1.669 54.816 53.050 0.161 0.000 0.852 98 N CB -0.280 38.283 38.487 0.127 0.000 1.003 98 N HN 0.511 nan 8.380 nan 0.000 0.424 99 A N 0.462 123.458 122.820 0.294 0.000 1.902 99 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 99 A C 2.202 179.939 177.584 0.256 0.000 1.181 99 A CA 1.469 53.637 52.037 0.217 0.000 0.623 99 A CB -0.518 18.715 19.000 0.388 0.000 0.818 99 A HN 0.317 nan 8.150 nan 0.000 0.443 100 M N -0.423 119.437 119.600 0.433 0.000 2.117 100 M HA -0.153 4.325 4.480 -0.002 0.000 0.262 100 M C 1.933 178.401 176.300 0.280 0.000 1.065 100 M CA 1.552 57.112 55.300 0.434 0.000 1.114 100 M CB -1.413 31.392 32.600 0.342 0.000 1.361 100 M HN 0.545 nan 8.290 nan 0.000 0.408 101 E N -0.434 119.890 120.200 0.206 0.000 2.077 101 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 101 E C 2.190 178.892 176.600 0.169 0.000 0.989 101 E CA 1.463 57.960 56.400 0.162 0.000 0.800 101 E CB -0.133 29.639 29.700 0.120 0.000 0.746 101 E HN 0.486 nan 8.360 nan 0.000 0.452 102 C N 0.707 120.099 119.300 0.152 0.000 2.429 102 C HA -0.119 4.340 4.460 -0.002 0.000 0.277 102 C C 2.925 177.978 174.990 0.105 0.000 1.262 102 C CA 0.824 59.920 59.018 0.131 0.000 1.733 102 C CB -0.994 26.824 27.740 0.130 0.000 2.010 102 C HN 0.529 nan 8.230 nan 0.000 0.483 103 A N 0.219 123.100 122.820 0.101 0.000 1.908 103 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 103 A C 2.044 179.781 177.584 0.256 0.000 1.181 103 A CA 1.895 54.061 52.037 0.215 0.000 0.627 103 A CB -0.724 18.595 19.000 0.533 0.000 0.818 103 A HN 0.504 nan 8.150 nan 0.000 0.445 104 L N -0.680 120.688 121.223 0.242 0.000 1.989 104 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 104 L C 2.351 179.325 176.870 0.173 0.000 1.071 104 L CA 2.978 57.935 54.840 0.195 0.000 0.749 104 L CB -1.045 41.117 42.059 0.172 0.000 0.890 104 L HN 0.641 nan 8.230 nan 0.000 0.431 105 H N -1.268 117.861 119.070 0.097 0.000 2.319 105 H HA -0.205 4.350 4.556 -0.002 0.000 0.299 105 H C 2.047 177.424 175.328 0.081 0.000 1.092 105 H CA 2.289 58.385 56.048 0.080 0.000 1.302 105 H CB -0.238 29.570 29.762 0.076 0.000 1.373 105 H HN 0.347 nan 8.280 nan 0.000 0.497 106 L N 0.643 121.948 121.223 0.137 0.000 1.989 106 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 106 L C 1.551 178.455 176.870 0.056 0.000 1.071 106 L CA 2.266 57.148 54.840 0.071 0.000 0.749 106 L CB -0.826 41.231 42.059 -0.003 0.000 0.890 106 L HN 0.280 nan 8.230 nan 0.000 0.431 107 D N -0.360 120.106 120.400 0.110 0.000 2.144 107 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 107 D C 2.178 178.512 176.300 0.057 0.000 0.984 107 D CA 1.293 55.366 54.000 0.123 0.000 0.834 107 D CB -0.055 40.844 40.800 0.166 0.000 0.955 107 D HN 0.427 nan 8.370 nan 0.000 0.465 108 K N 0.180 120.588 120.400 0.013 0.000 2.148 108 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 108 K C 1.674 178.238 176.600 -0.060 0.000 1.050 108 K CA 0.619 56.891 56.287 -0.025 0.000 0.942 108 K CB 0.029 32.505 32.500 -0.040 0.000 0.724 108 K HN 0.062 nan 8.250 nan 0.000 0.446 109 N N 0.816 119.449 118.700 -0.111 0.000 2.084 109 N HA -0.126 4.612 4.740 -0.002 0.000 0.190 109 N C 1.878 177.382 175.510 -0.011 0.000 1.030 109 N CA 0.995 53.995 53.050 -0.083 0.000 0.849 109 N CB -0.450 37.977 38.487 -0.100 0.000 1.012 109 N HN -0.065 nan 8.380 nan 0.000 0.423 110 V N 1.681 121.610 119.914 0.024 0.000 2.407 110 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 110 V C 2.169 178.280 176.094 0.028 0.000 1.055 110 V CA 1.458 63.784 62.300 0.044 0.000 1.049 110 V CB -0.660 31.212 31.823 0.083 0.000 0.662 110 V HN 0.305 nan 8.190 nan 0.000 0.455 111 N N 0.175 118.892 118.700 0.029 0.000 2.084 111 N HA -0.216 4.523 4.740 -0.002 0.000 0.190 111 N C 1.873 177.394 175.510 0.018 0.000 1.030 111 N CA 1.747 54.813 53.050 0.027 0.000 0.849 111 N CB -0.265 38.237 38.487 0.026 0.000 1.012 111 N HN 0.466 nan 8.380 nan 0.000 0.423 112 Q N 0.165 119.968 119.800 0.006 0.000 2.096 112 Q HA -0.065 4.274 4.340 -0.002 0.000 0.204 112 Q C 2.117 178.126 176.000 0.014 0.000 0.982 112 Q CA 1.861 57.667 55.803 0.005 0.000 0.850 112 Q CB -0.961 27.772 28.738 -0.008 0.000 0.901 112 Q HN 0.336 nan 8.270 nan 0.000 0.422 113 S N -0.901 114.806 115.700 0.013 0.000 2.359 113 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 113 S C 1.841 176.459 174.600 0.029 0.000 1.035 113 S CA 1.375 59.585 58.200 0.016 0.000 1.018 113 S CB -0.380 62.827 63.200 0.012 0.000 0.876 113 S HN 0.496 nan 8.310 nan 0.000 0.448 114 L N 0.893 122.133 121.223 0.028 0.000 2.079 114 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 114 L C 2.466 179.393 176.870 0.095 0.000 1.081 114 L CA 1.177 56.049 54.840 0.053 0.000 0.752 114 L CB -0.532 41.552 42.059 0.042 0.000 0.896 114 L HN 0.356 nan 8.230 nan 0.000 0.433 115 L N -0.708 120.555 121.223 0.067 0.000 2.093 115 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 115 L C 2.498 179.424 176.870 0.093 0.000 1.085 115 L CA 1.189 56.071 54.840 0.070 0.000 0.755 115 L CB -0.442 41.634 42.059 0.028 0.000 0.904 115 L HN 0.274 nan 8.230 nan 0.000 0.435 116 E N 0.061 120.299 120.200 0.063 0.000 2.110 116 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 116 E C 2.306 178.942 176.600 0.060 0.000 0.988 116 E CA 0.859 57.289 56.400 0.051 0.000 0.804 116 E CB -0.034 29.683 29.700 0.028 0.000 0.745 116 E HN 0.430 nan 8.360 nan 0.000 0.458 117 L N 0.729 121.997 121.223 0.075 0.000 2.056 117 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 117 L C 2.717 179.642 176.870 0.091 0.000 1.078 117 L CA 1.171 56.055 54.840 0.073 0.000 0.749 117 L CB -0.257 41.854 42.059 0.086 0.000 0.901 117 L HN 0.321 nan 8.230 nan 0.000 0.433 118 H N 0.560 119.663 119.070 0.056 0.000 2.387 118 H HA -0.242 4.313 4.556 -0.002 0.000 0.299 118 H C 2.184 177.534 175.328 0.038 0.000 1.090 118 H CA 2.057 58.142 56.048 0.061 0.000 1.332 118 H CB 0.241 30.040 29.762 0.061 0.000 1.386 118 H HN 0.290 nan 8.280 nan 0.000 0.516 119 K N 0.221 120.727 120.400 0.176 0.000 2.026 119 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 119 K C 2.394 179.000 176.600 0.009 0.000 1.048 119 K CA 1.328 57.676 56.287 0.102 0.000 0.929 119 K CB -0.239 32.308 32.500 0.079 0.000 0.713 119 K HN 0.179 nan 8.250 nan 0.000 0.439 120 L N 1.136 122.355 121.223 -0.008 0.000 2.012 120 L HA -0.129 4.209 4.340 -0.002 0.000 0.210 120 L C 2.257 179.080 176.870 -0.077 0.000 1.073 120 L CA 2.264 57.073 54.840 -0.051 0.000 0.748 120 L CB -0.946 41.085 42.059 -0.048 0.000 0.891 120 L HN 0.280 nan 8.230 nan 0.000 0.431 121 A N -1.653 121.117 122.820 -0.083 0.000 1.908 121 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 121 A C 2.268 179.786 177.584 -0.111 0.000 1.181 121 A CA 2.389 54.367 52.037 -0.098 0.000 0.627 121 A CB -1.288 17.633 19.000 -0.132 0.000 0.818 121 A HN 0.540 nan 8.150 nan 0.000 0.445 122 T N 0.259 114.725 114.554 -0.147 0.000 2.684 122 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 122 T C 1.506 176.181 174.700 -0.042 0.000 1.036 122 T CA 1.653 63.705 62.100 -0.079 0.000 1.148 122 T CB -0.454 68.403 68.868 -0.019 0.000 0.863 122 T HN 0.470 nan 8.240 nan 0.000 0.436 123 D N 0.805 121.176 120.400 -0.048 0.000 2.178 123 D HA -0.038 4.600 4.640 -0.002 0.000 0.201 123 D C 1.824 178.079 176.300 -0.074 0.000 0.980 123 D CA 0.871 54.839 54.000 -0.054 0.000 0.842 123 D CB -0.050 40.711 40.800 -0.066 0.000 0.948 123 D HN 0.219 nan 8.370 nan 0.000 0.472 124 K N 0.851 121.196 120.400 -0.092 0.000 2.417 124 K HA 0.081 4.400 4.320 -0.002 0.000 0.196 124 K C -0.039 176.553 176.600 -0.013 0.000 1.023 124 K CA -0.245 55.991 56.287 -0.086 0.000 1.122 124 K CB -0.198 32.216 32.500 -0.143 0.000 0.850 124 K HN 0.064 nan 8.250 nan 0.000 0.521 125 N N 2.624 121.317 118.700 -0.011 0.000 2.714 125 N HA -0.197 4.542 4.740 -0.002 0.000 0.253 125 N C -0.775 174.756 175.510 0.036 0.000 1.024 125 N CA 0.749 53.806 53.050 0.012 0.000 0.726 125 N CB -0.781 37.718 38.487 0.020 0.000 0.908 125 N HN 0.287 nan 8.380 nan 0.000 0.542 126 D N 0.398 120.817 120.400 0.033 0.000 2.460 126 D HA 0.211 4.849 4.640 -0.002 0.000 0.268 126 D C -1.230 175.109 176.300 0.065 0.000 1.153 126 D CA -1.890 52.157 54.000 0.079 0.000 0.929 126 D CB 0.964 41.829 40.800 0.109 0.000 1.015 126 D HN 0.145 nan 8.370 nan 0.000 0.502 127 P HA -0.160 nan 4.420 nan 0.000 0.221 127 P C 1.418 178.772 177.300 0.090 0.000 1.150 127 P CA 0.729 63.867 63.100 0.062 0.000 0.800 127 P CB 0.262 32.002 31.700 0.067 0.000 0.787 128 H N 0.506 119.613 119.070 0.062 0.000 2.321 128 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 128 H C 1.861 177.263 175.328 0.124 0.000 1.087 128 H CA 1.220 57.317 56.048 0.082 0.000 1.319 128 H CB -0.465 29.328 29.762 0.051 0.000 1.379 128 H HN -0.044 nan 8.280 nan 0.000 0.501 129 L N 0.832 122.112 121.223 0.095 0.000 2.093 129 L HA -0.121 4.217 4.340 -0.002 0.000 0.208 129 L C 2.792 179.704 176.870 0.070 0.000 1.085 129 L CA 1.348 56.241 54.840 0.087 0.000 0.755 129 L CB -1.083 41.071 42.059 0.159 0.000 0.904 129 L HN 0.345 nan 8.230 nan 0.000 0.435 130 C N -0.246 119.043 119.300 -0.019 0.000 2.413 130 C HA -0.191 4.267 4.460 -0.002 0.000 0.276 130 C C 2.527 177.587 174.990 0.116 0.000 1.236 130 C CA 1.175 60.134 59.018 -0.098 0.000 1.735 130 C CB -1.112 26.520 27.740 -0.179 0.000 2.031 130 C HN 0.720 nan 8.230 nan 0.000 0.474 131 D N -0.489 119.950 120.400 0.065 0.000 2.117 131 D HA -0.185 4.453 4.640 -0.002 0.000 0.197 131 D C 1.889 178.225 176.300 0.061 0.000 0.987 131 D CA 1.135 55.163 54.000 0.046 0.000 0.829 131 D CB -0.288 40.510 40.800 -0.004 0.000 0.961 131 D HN 0.468 nan 8.370 nan 0.000 0.460 132 F N 0.777 120.672 119.950 -0.091 0.000 2.095 132 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 132 F C 1.952 177.843 175.800 0.151 0.000 1.104 132 F CA 1.461 59.472 58.000 0.019 0.000 1.232 132 F CB -0.259 38.670 39.000 -0.118 0.000 0.987 132 F HN 0.013 nan 8.300 nan 0.000 0.475 133 I N 0.225 121.028 120.570 0.389 0.000 2.226 133 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 133 I C 2.277 178.506 176.117 0.187 0.000 1.100 133 I CA 1.716 63.247 61.300 0.385 0.000 1.374 133 I CB -0.610 37.646 38.000 0.426 0.000 1.057 133 I HN 0.207 nan 8.210 nan 0.000 0.413 134 E N 0.237 120.529 120.200 0.153 0.000 2.077 134 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 134 E C 2.162 178.719 176.600 -0.072 0.000 0.989 134 E CA 1.889 58.316 56.400 0.046 0.000 0.800 134 E CB -0.088 29.648 29.700 0.061 0.000 0.746 134 E HN 0.449 nan 8.360 nan 0.000 0.452 135 T N -0.344 114.116 114.554 -0.157 0.000 2.770 135 T HA -0.088 4.261 4.350 -0.002 0.000 0.263 135 T C 1.406 175.789 174.700 -0.529 0.000 1.039 135 T CA 1.335 63.233 62.100 -0.337 0.000 1.142 135 T CB -0.227 68.386 68.868 -0.425 0.000 0.868 135 T HN 0.241 nan 8.240 nan 0.000 0.435 136 H N -1.057 117.644 119.070 -0.615 0.000 2.497 136 H HA 0.194 4.749 4.556 -0.002 0.000 0.282 136 H C 1.099 175.932 175.328 -0.825 0.000 1.003 136 H CA 0.864 56.356 56.048 -0.926 0.000 1.307 136 H CB 0.203 28.965 29.762 -1.666 0.000 1.437 136 H HN 0.344 nan 8.280 nan 0.000 0.544 137 Y N -1.424 118.787 120.300 -0.148 0.000 2.723 137 Y HA 0.182 4.731 4.550 -0.002 0.000 0.272 137 Y C 1.902 177.756 175.900 -0.077 0.000 1.142 137 Y CA -0.273 57.741 58.100 -0.143 0.000 1.217 137 Y CB -0.120 38.276 38.460 -0.107 0.000 1.391 137 Y HN -0.042 nan 8.280 nan 0.000 0.479 138 L N 0.263 121.543 121.223 0.094 0.000 2.017 138 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 138 L C 1.991 178.871 176.870 0.017 0.000 1.073 138 L CA 2.108 56.975 54.840 0.046 0.000 0.745 138 L CB -0.450 41.610 42.059 0.002 0.000 0.894 138 L HN 0.249 nan 8.230 nan 0.000 0.432 139 N N -0.382 118.311 118.700 -0.013 0.000 2.216 139 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 139 N C 1.771 177.282 175.510 0.003 0.000 1.017 139 N CA 0.792 53.832 53.050 -0.017 0.000 0.861 139 N CB 0.127 38.591 38.487 -0.039 0.000 0.986 139 N HN 0.136 nan 8.380 nan 0.000 0.428 140 E N 0.299 120.505 120.200 0.010 0.000 2.085 140 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 140 E C 1.767 178.414 176.600 0.077 0.000 0.994 140 E CA 0.939 57.368 56.400 0.050 0.000 0.801 140 E CB -0.356 29.391 29.700 0.077 0.000 0.743 140 E HN 0.457 nan 8.360 nan 0.000 0.453 141 Q N 0.524 120.374 119.800 0.084 0.000 2.046 141 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 141 Q C 2.252 178.287 176.000 0.058 0.000 0.975 141 Q CA 0.934 56.789 55.803 0.087 0.000 0.836 141 Q CB -0.258 28.530 28.738 0.083 0.000 0.896 141 Q HN 0.087 nan 8.270 nan 0.000 0.428 142 V N 0.786 120.723 119.914 0.037 0.000 2.332 142 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 142 V C 2.053 178.160 176.094 0.021 0.000 1.055 142 V CA 2.131 64.445 62.300 0.023 0.000 1.038 142 V CB -0.426 31.402 31.823 0.008 0.000 0.651 142 V HN 0.379 nan 8.190 nan 0.000 0.450 143 K N 0.022 120.435 120.400 0.021 0.000 2.057 143 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 143 K C 2.315 178.926 176.600 0.018 0.000 1.050 143 K CA 1.388 57.684 56.287 0.014 0.000 0.935 143 K CB -0.400 32.108 32.500 0.013 0.000 0.715 143 K HN 0.474 nan 8.250 nan 0.000 0.439 144 A N 1.605 124.449 122.820 0.040 0.000 1.902 144 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 144 A C 2.142 179.757 177.584 0.052 0.000 1.181 144 A CA 1.312 53.380 52.037 0.051 0.000 0.623 144 A CB -0.591 18.454 19.000 0.075 0.000 0.818 144 A HN 0.167 nan 8.150 nan 0.000 0.443 145 I N -0.686 119.917 120.570 0.055 0.000 2.226 145 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 145 I C 2.512 178.645 176.117 0.027 0.000 1.100 145 I CA 1.778 63.111 61.300 0.055 0.000 1.374 145 I CB -0.139 37.891 38.000 0.050 0.000 1.057 145 I HN 0.258 nan 8.210 nan 0.000 0.413 146 K N 1.428 121.833 120.400 0.008 0.000 2.026 146 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 146 K C 1.967 178.535 176.600 -0.053 0.000 1.048 146 K CA 1.789 58.070 56.287 -0.011 0.000 0.929 146 K CB -0.317 32.177 32.500 -0.011 0.000 0.713 146 K HN 0.326 nan 8.250 nan 0.000 0.439 147 E N 0.009 120.157 120.200 -0.086 0.000 2.058 147 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 147 E C 1.992 178.359 176.600 -0.388 0.000 0.997 147 E CA 1.588 57.843 56.400 -0.241 0.000 0.801 147 E CB -0.182 29.409 29.700 -0.183 0.000 0.746 147 E HN 0.335 nan 8.360 nan 0.000 0.450 148 L N 0.102 121.244 121.223 -0.135 0.000 2.046 148 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 148 L C 2.644 179.533 176.870 0.033 0.000 1.077 148 L CA 1.200 56.043 54.840 0.005 0.000 0.747 148 L CB -0.688 41.464 42.059 0.155 0.000 0.896 148 L HN 0.330 nan 8.230 nan 0.000 0.432 149 G N -0.306 108.505 108.800 0.019 0.000 2.446 149 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 149 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 149 G C 1.128 176.045 174.900 0.029 0.000 1.168 149 G CA 0.975 46.095 45.100 0.033 0.000 0.771 149 G HN 0.295 nan 8.290 nan 0.000 0.551 150 D N 0.219 120.616 120.400 -0.006 0.000 2.104 150 D HA -0.104 4.534 4.640 -0.002 0.000 0.194 150 D C 2.248 178.638 176.300 0.151 0.000 0.994 150 D CA 1.069 55.092 54.000 0.039 0.000 0.830 150 D CB -0.425 40.375 40.800 0.001 0.000 0.959 150 D HN 0.292 nan 8.370 nan 0.000 0.452 151 H N 0.011 119.111 119.070 0.051 0.000 2.353 151 H HA -0.019 4.536 4.556 -0.002 0.000 0.300 151 H C 2.426 177.658 175.328 -0.160 0.000 1.090 151 H CA 0.449 56.513 56.048 0.027 0.000 1.327 151 H CB -0.685 29.094 29.762 0.029 0.000 1.383 151 H HN 0.005 nan 8.280 nan 0.000 0.508 152 V N 0.410 120.367 119.914 0.071 0.000 2.287 152 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 152 V C 2.421 178.505 176.094 -0.015 0.000 1.053 152 V CA 2.310 64.619 62.300 0.015 0.000 1.027 152 V CB -0.809 31.052 31.823 0.063 0.000 0.646 152 V HN 0.472 nan 8.190 nan 0.000 0.447 153 T N 0.181 114.745 114.554 0.017 0.000 2.652 153 T HA -0.201 4.147 4.350 -0.002 0.000 0.267 153 T C 1.867 176.568 174.700 0.001 0.000 1.039 153 T CA 1.768 63.878 62.100 0.016 0.000 1.153 153 T CB -0.411 68.477 68.868 0.033 0.000 0.863 153 T HN 0.447 nan 8.240 nan 0.000 0.428 154 N N 1.047 119.755 118.700 0.013 0.000 2.120 154 N HA -0.009 4.730 4.740 -0.002 0.000 0.188 154 N C 1.988 177.442 175.510 -0.093 0.000 1.024 154 N CA 0.976 54.039 53.050 0.022 0.000 0.852 154 N CB -0.425 38.173 38.487 0.186 0.000 1.003 154 N HN 0.332 nan 8.380 nan 0.000 0.424 155 L N 1.135 122.179 121.223 -0.298 0.000 2.012 155 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 155 L C 2.613 179.424 176.870 -0.099 0.000 1.073 155 L CA 1.216 55.881 54.840 -0.292 0.000 0.748 155 L CB -0.285 41.542 42.059 -0.387 0.000 0.891 155 L HN 0.118 nan 8.230 nan 0.000 0.431 156 R N -0.057 120.405 120.500 -0.062 0.000 2.083 156 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 156 R C 2.333 178.630 176.300 -0.004 0.000 1.137 156 R CA 1.287 57.376 56.100 -0.018 0.000 0.951 156 R CB -0.259 30.038 30.300 -0.004 0.000 0.851 156 R HN 0.318 nan 8.270 nan 0.000 0.434 157 K N 0.267 120.666 120.400 -0.001 0.000 2.147 157 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 157 K C 1.984 178.595 176.600 0.019 0.000 1.049 157 K CA 1.285 57.579 56.287 0.012 0.000 0.936 157 K CB -0.070 32.441 32.500 0.019 0.000 0.722 157 K HN 0.236 nan 8.250 nan 0.000 0.446 158 M N -0.694 118.918 119.600 0.020 0.000 2.557 158 M HA -0.019 4.460 4.480 -0.002 0.000 0.259 158 M C 0.969 177.291 176.300 0.036 0.000 1.086 158 M CA 1.064 56.387 55.300 0.039 0.000 1.096 158 M CB 0.362 33.000 32.600 0.064 0.000 1.424 158 M HN 0.444 nan 8.290 nan 0.000 0.488 159 G N 0.177 108.991 108.800 0.023 0.000 2.148 159 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.203 159 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.203 159 G C 0.120 175.035 174.900 0.025 0.000 0.993 159 G CA -0.180 44.935 45.100 0.024 0.000 0.661 159 G HN 0.672 nan 8.290 nan 0.000 0.518 160 A N 0.682 123.512 122.820 0.017 0.000 2.425 160 A HA 0.691 5.010 4.320 -0.002 0.000 0.242 160 A C -0.125 177.470 177.584 0.018 0.000 1.077 160 A CA -0.234 51.814 52.037 0.018 0.000 0.781 160 A CB 0.607 19.605 19.000 -0.003 0.000 1.020 160 A HN 0.169 nan 8.150 nan 0.000 0.494 161 P HA 0.077 nan 4.420 nan 0.000 0.251 161 P C 0.388 177.711 177.300 0.038 0.000 1.223 161 P CA 0.532 63.654 63.100 0.036 0.000 0.796 161 P CB 0.429 32.155 31.700 0.043 0.000 1.068 162 E N 0.326 120.545 120.200 0.031 0.000 2.150 162 E HA -0.046 4.302 4.350 -0.002 0.000 0.193 162 E C 1.026 177.646 176.600 0.032 0.000 0.985 162 E CA 0.686 57.103 56.400 0.029 0.000 0.814 162 E CB -0.457 29.256 29.700 0.022 0.000 0.752 162 E HN 0.082 nan 8.360 nan 0.000 0.466 163 S N -0.093 115.630 115.700 0.038 0.000 2.400 163 S HA 0.279 4.748 4.470 -0.002 0.000 0.295 163 S C 1.196 175.834 174.600 0.063 0.000 1.113 163 S CA -0.143 58.085 58.200 0.046 0.000 1.064 163 S CB 0.812 64.042 63.200 0.049 0.000 0.990 163 S HN 0.278 nan 8.310 nan 0.000 0.502 164 G N 4.719 113.555 108.800 0.059 0.000 2.422 164 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.218 164 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.218 164 G C 1.212 176.183 174.900 0.118 0.000 1.140 164 G CA 0.677 45.825 45.100 0.079 0.000 0.775 164 G HN 0.669 nan 8.290 nan 0.000 0.545 165 L N 1.598 122.873 121.223 0.088 0.000 1.990 165 L HA -0.025 4.314 4.340 -0.002 0.000 0.213 165 L C 3.092 180.080 176.870 0.197 0.000 1.072 165 L CA 2.305 57.218 54.840 0.120 0.000 0.755 165 L CB -0.910 41.191 42.059 0.068 0.000 0.889 165 L HN 0.249 nan 8.230 nan 0.000 0.432 166 A N -0.748 122.162 122.820 0.150 0.000 1.873 166 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 166 A C 2.148 179.865 177.584 0.222 0.000 1.193 166 A CA 2.127 54.260 52.037 0.160 0.000 0.629 166 A CB -0.796 18.263 19.000 0.099 0.000 0.826 166 A HN 0.649 nan 8.150 nan 0.000 0.447 167 E N -1.837 118.482 120.200 0.199 0.000 2.110 167 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 167 E C 1.906 178.712 176.600 0.343 0.000 0.988 167 E CA 1.417 57.969 56.400 0.253 0.000 0.804 167 E CB -0.349 29.411 29.700 0.100 0.000 0.745 167 E HN 0.810 nan 8.360 nan 0.000 0.458 168 Y N 1.673 122.072 120.300 0.166 0.000 2.097 168 Y HA -0.228 4.321 4.550 -0.002 0.000 0.282 168 Y C 2.087 178.071 175.900 0.139 0.000 1.152 168 Y CA 1.534 59.717 58.100 0.138 0.000 1.136 168 Y CB -0.235 38.275 38.460 0.084 0.000 0.975 168 Y HN -0.074 nan 8.280 nan 0.000 0.498 169 L N -1.310 120.085 121.223 0.287 0.000 2.093 169 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 169 L C 2.301 179.252 176.870 0.134 0.000 1.085 169 L CA 1.284 56.247 54.840 0.206 0.000 0.755 169 L CB -0.646 41.597 42.059 0.306 0.000 0.904 169 L HN 0.292 nan 8.230 nan 0.000 0.435 170 F N 1.091 121.067 119.950 0.042 0.000 2.113 170 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 170 F C 2.428 178.115 175.800 -0.188 0.000 1.103 170 F CA 1.877 59.849 58.000 -0.046 0.000 1.248 170 F CB -0.310 38.689 39.000 -0.002 0.000 0.999 170 F HN 0.178 nan 8.300 nan 0.000 0.475 171 D N 0.289 120.693 120.400 0.008 0.000 2.133 171 D HA -0.221 4.418 4.640 -0.002 0.000 0.195 171 D C 1.882 177.952 176.300 -0.383 0.000 0.997 171 D CA 1.392 55.270 54.000 -0.203 0.000 0.840 171 D CB 0.057 40.913 40.800 0.094 0.000 0.947 171 D HN 0.238 nan 8.370 nan 0.000 0.452 172 K N -0.238 119.923 120.400 -0.399 0.000 2.031 172 K HA -0.078 4.240 4.320 -0.002 0.000 0.205 172 K C 2.217 178.549 176.600 -0.447 0.000 1.049 172 K CA 0.935 56.945 56.287 -0.463 0.000 0.939 172 K CB -0.583 31.572 32.500 -0.575 0.000 0.717 172 K HN 0.439 nan 8.250 nan 0.000 0.438 173 H N -0.338 118.541 119.070 -0.319 0.000 2.520 173 H HA 0.137 4.691 4.556 -0.002 0.000 0.279 173 H C 1.357 176.451 175.328 -0.389 0.000 0.990 173 H CA 0.976 56.856 56.048 -0.280 0.000 1.288 173 H CB 0.797 30.448 29.762 -0.185 0.000 1.446 173 H HN 0.118 nan 8.280 nan 0.000 0.538 174 T N 0.278 114.504 114.554 -0.548 0.000 3.045 174 T HA 0.145 4.494 4.350 -0.002 0.000 0.239 174 T C 2.105 176.358 174.700 -0.744 0.000 1.008 174 T CA 0.008 61.651 62.100 -0.761 0.000 1.143 174 T CB 0.224 68.233 68.868 -1.433 0.000 0.894 174 T HN 0.082 nan 8.240 nan 0.000 0.451 175 L N 0.981 121.667 121.223 -0.894 0.000 2.509 175 L HA 0.310 4.649 4.340 -0.002 0.000 0.222 175 L C 1.516 178.124 176.870 -0.437 0.000 1.123 175 L CA -0.194 54.221 54.840 -0.708 0.000 0.856 175 L CB -0.426 41.099 42.059 -0.891 0.000 0.985 175 L HN 0.196 nan 8.230 nan 0.000 0.456 176 G N 0.000 108.567 108.800 -0.389 0.000 5.446 176 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 176 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 176 G CA 0.000 44.933 45.100 -0.278 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925