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 1a2o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKIRVLSVD DSALMRQIMT EIINSHSDME MVATAPDPLV ARDLIKKFNP DATA SEQUENCE DVLTLDVEMP RMDGLDFLEK LMRLRPMPVV MVSSLTGKGS EVTLRALELG DATA SEQUENCE AIDFVTKPQL GIREGMLAYS EMIAEKVRTA ARARIAAHKP MAAPTTLKAG DATA SEQUENCE PLLSSEKLIA IGASTGGTEA IRHVLQPLPL SSPAVIITQH MPPGFTRSFA DATA SEQUENCE ERLNKLCQIS VKEAEDGERV LPGHAYIAPG DKHMELARSG ANYQIKIHDG DATA SEQUENCE PPVNRHRPSV DVLFHSVAKH AGRNAVGVIL TGMGNDGAAG MLAMYQAGAW DATA SEQUENCE TIAQNEASCV VFGMPREAIN MGGVSEVVDL SQVSQQMLAK ISAGQAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 S N -0.174 115.535 115.700 0.015 0.000 3.244 2 S HA -0.221 4.249 4.470 -0.000 0.000 0.291 2 S C -0.018 174.591 174.600 0.014 0.000 0.833 2 S CA 1.620 59.830 58.200 0.017 0.000 1.348 2 S CB -1.723 61.485 63.200 0.013 0.000 0.910 2 S HN 0.892 nan 8.310 nan 0.000 0.461 3 K N 0.841 121.249 120.400 0.012 0.000 2.344 3 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 3 K C 0.736 177.342 176.600 0.011 0.000 1.132 3 K CA -0.065 56.228 56.287 0.011 0.000 0.935 3 K CB 0.110 32.615 32.500 0.008 0.000 1.089 3 K HN 0.564 nan 8.250 nan 0.000 0.496 4 I N 3.567 124.140 120.570 0.005 0.000 2.668 4 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 4 I C -0.107 176.014 176.117 0.006 0.000 1.168 4 I CA 0.008 61.308 61.300 0.001 0.000 1.424 4 I CB 0.355 38.347 38.000 -0.012 0.000 1.377 4 I HN 0.121 nan 8.210 nan 0.000 0.560 5 R N 5.776 126.283 120.500 0.013 0.000 2.229 5 R HA 0.520 4.860 4.340 -0.000 0.000 0.328 5 R C -0.635 175.671 176.300 0.010 0.000 1.009 5 R CA -0.469 55.643 56.100 0.020 0.000 0.864 5 R CB 1.780 32.105 30.300 0.042 0.000 1.085 5 R HN 0.510 nan 8.270 nan 0.000 0.453 6 V N 4.502 124.413 119.914 -0.004 0.000 2.864 6 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 6 V C -1.629 174.447 176.094 -0.031 0.000 1.073 6 V CA -1.053 61.239 62.300 -0.013 0.000 0.956 6 V CB 2.036 33.846 31.823 -0.023 0.000 1.023 6 V HN 0.545 nan 8.190 nan 0.000 0.435 7 L N 4.995 126.202 121.223 -0.026 0.000 2.372 7 L HA 0.732 5.072 4.340 -0.000 0.000 0.274 7 L C -0.354 176.505 176.870 -0.018 0.000 0.988 7 L CA 0.061 54.871 54.840 -0.051 0.000 0.833 7 L CB 1.352 43.381 42.059 -0.049 0.000 1.236 7 L HN 0.767 nan 8.230 nan 0.000 0.410 8 S N 4.091 119.773 115.700 -0.030 0.000 2.442 8 S HA 0.703 5.173 4.470 -0.000 0.000 0.297 8 S C -0.403 174.198 174.600 0.001 0.000 1.131 8 S CA -0.499 57.700 58.200 -0.002 0.000 1.092 8 S CB 1.498 64.694 63.200 -0.007 0.000 0.998 8 S HN 0.451 nan 8.310 nan 0.000 0.478 9 V N 3.964 123.899 119.914 0.035 0.000 2.481 9 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 9 V C -0.053 176.063 176.094 0.037 0.000 1.042 9 V CA -0.406 61.911 62.300 0.029 0.000 0.928 9 V CB 1.501 33.365 31.823 0.069 0.000 0.986 9 V HN 0.839 nan 8.190 nan 0.000 0.462 10 D N 2.169 122.580 120.400 0.018 0.000 2.787 10 D HA 0.097 4.737 4.640 -0.000 0.000 0.215 10 D C 0.102 176.411 176.300 0.014 0.000 1.246 10 D CA -0.412 53.604 54.000 0.028 0.000 0.798 10 D CB 2.628 43.447 40.800 0.031 0.000 1.649 10 D HN 0.513 nan 8.370 nan 0.000 0.507 11 D N 0.735 121.147 120.400 0.020 0.000 2.117 11 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 11 D C 0.592 176.898 176.300 0.010 0.000 0.987 11 D CA 0.918 54.926 54.000 0.012 0.000 0.829 11 D CB 0.328 41.138 40.800 0.017 0.000 0.961 11 D HN 0.272 nan 8.370 nan 0.000 0.460 12 S N -0.868 114.841 115.700 0.016 0.000 2.513 12 S HA 0.468 4.937 4.470 -0.000 0.000 0.276 12 S C 0.914 175.521 174.600 0.012 0.000 1.254 12 S CA -0.019 58.190 58.200 0.015 0.000 1.053 12 S CB 1.811 65.024 63.200 0.020 0.000 0.958 12 S HN 0.148 nan 8.310 nan 0.000 0.491 13 A N 5.245 128.069 122.820 0.007 0.000 1.929 13 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 13 A C 2.031 179.618 177.584 0.006 0.000 1.176 13 A CA 0.851 52.890 52.037 0.003 0.000 0.628 13 A CB -0.781 18.219 19.000 0.000 0.000 0.816 13 A HN 0.893 nan 8.150 nan 0.000 0.444 14 L N -1.243 119.986 121.223 0.011 0.000 2.017 14 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 14 L C 2.637 179.520 176.870 0.021 0.000 1.073 14 L CA 2.471 57.320 54.840 0.014 0.000 0.745 14 L CB -0.333 41.736 42.059 0.016 0.000 0.894 14 L HN 0.530 nan 8.230 nan 0.000 0.432 15 M N -0.146 119.471 119.600 0.029 0.000 2.149 15 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 15 M C 2.233 178.553 176.300 0.034 0.000 1.064 15 M CA 1.752 57.078 55.300 0.045 0.000 1.102 15 M CB -0.419 32.214 32.600 0.054 0.000 1.369 15 M HN 0.035 nan 8.290 nan 0.000 0.408 16 R N -0.866 119.645 120.500 0.018 0.000 2.092 16 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 16 R C 2.224 178.522 176.300 -0.004 0.000 1.119 16 R CA 1.379 57.481 56.100 0.003 0.000 0.970 16 R CB -0.201 30.094 30.300 -0.008 0.000 0.864 16 R HN 0.429 nan 8.270 nan 0.000 0.440 17 Q N 0.097 119.897 119.800 -0.001 0.000 2.172 17 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 17 Q C 1.968 177.968 176.000 -0.001 0.000 0.964 17 Q CA 0.971 56.772 55.803 -0.004 0.000 0.855 17 Q CB 0.037 28.774 28.738 -0.002 0.000 0.918 17 Q HN 0.243 nan 8.270 nan 0.000 0.444 18 I N 0.248 120.824 120.570 0.011 0.000 2.202 18 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 18 I C 2.091 178.209 176.117 0.002 0.000 1.091 18 I CA 1.067 62.377 61.300 0.016 0.000 1.368 18 I CB -1.114 36.911 38.000 0.042 0.000 1.058 18 I HN 0.199 nan 8.210 nan 0.000 0.410 19 M N 0.472 120.073 119.600 0.002 0.000 2.149 19 M HA -0.190 4.289 4.480 -0.000 0.000 0.261 19 M C 2.423 178.704 176.300 -0.032 0.000 1.064 19 M CA 2.256 57.541 55.300 -0.025 0.000 1.102 19 M CB -1.784 30.808 32.600 -0.013 0.000 1.369 19 M HN 0.482 nan 8.290 nan 0.000 0.408 20 T N -1.652 112.888 114.554 -0.024 0.000 2.708 20 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 20 T C 1.702 176.390 174.700 -0.021 0.000 1.037 20 T CA 1.180 63.265 62.100 -0.026 0.000 1.146 20 T CB -0.319 68.533 68.868 -0.027 0.000 0.865 20 T HN 0.199 nan 8.240 nan 0.000 0.435 21 E N 1.596 121.784 120.200 -0.020 0.000 2.085 21 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 21 E C 2.359 178.942 176.600 -0.028 0.000 0.994 21 E CA 1.045 57.432 56.400 -0.023 0.000 0.801 21 E CB -0.550 29.138 29.700 -0.019 0.000 0.743 21 E HN 0.662 nan 8.360 nan 0.000 0.453 22 I N -0.164 120.390 120.570 -0.027 0.000 2.394 22 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 22 I C 1.776 177.932 176.117 0.065 0.000 1.136 22 I CA 1.269 62.560 61.300 -0.014 0.000 1.425 22 I CB -0.639 37.328 38.000 -0.056 0.000 1.079 22 I HN -0.089 nan 8.210 nan 0.000 0.425 23 I N 2.128 122.717 120.570 0.031 0.000 2.133 23 I HA -0.155 4.015 4.170 -0.000 0.000 0.238 23 I C 0.787 176.941 176.117 0.062 0.000 1.074 23 I CA 0.861 62.194 61.300 0.056 0.000 1.342 23 I CB -1.774 36.224 38.000 -0.002 0.000 1.053 23 I HN 0.264 nan 8.210 nan 0.000 0.404 24 N N 1.610 120.317 118.700 0.012 0.000 2.819 24 N HA 0.038 4.778 4.740 -0.000 0.000 0.284 24 N C 0.831 176.322 175.510 -0.033 0.000 1.196 24 N CA 0.409 53.456 53.050 -0.004 0.000 1.114 24 N CB 0.302 38.782 38.487 -0.013 0.000 1.437 24 N HN 0.337 nan 8.380 nan 0.000 0.518 25 S N 0.021 115.688 115.700 -0.055 0.000 3.029 25 S HA -0.037 4.432 4.470 -0.000 0.000 0.146 25 S C -0.842 173.568 174.600 -0.317 0.000 0.800 25 S CA -0.363 57.736 58.200 -0.168 0.000 1.619 25 S CB -0.401 62.675 63.200 -0.208 0.000 1.119 25 S HN 0.459 nan 8.310 nan 0.000 0.632 26 H N 2.260 121.309 119.070 -0.035 0.000 2.587 26 H HA 0.445 5.001 4.556 -0.000 0.000 0.325 26 H C -0.378 174.934 175.328 -0.027 0.000 1.012 26 H CA -0.170 55.857 56.048 -0.034 0.000 1.213 26 H CB 1.685 31.422 29.762 -0.043 0.000 1.431 26 H HN 0.212 nan 8.280 nan 0.000 0.492 27 S N 3.434 119.169 115.700 0.059 0.000 3.988 27 S HA -0.024 4.446 4.470 -0.000 0.000 0.180 27 S C 0.912 175.534 174.600 0.037 0.000 1.242 27 S CA 0.053 58.272 58.200 0.030 0.000 0.947 27 S CB -0.477 62.730 63.200 0.011 0.000 1.519 27 S HN 0.809 nan 8.310 nan 0.000 0.439 28 D N -0.252 120.173 120.400 0.042 0.000 2.481 28 D HA -0.042 4.598 4.640 -0.000 0.000 0.568 28 D C 0.106 176.417 176.300 0.018 0.000 0.968 28 D CA -0.135 53.880 54.000 0.024 0.000 1.126 28 D CB -0.430 40.381 40.800 0.017 0.000 1.576 28 D HN 0.564 nan 8.370 nan 0.000 0.365 29 M N 0.327 119.945 119.600 0.031 0.000 2.667 29 M HA 0.729 5.209 4.480 -0.000 0.000 0.286 29 M C -1.959 174.354 176.300 0.021 0.000 1.270 29 M CA -0.643 54.668 55.300 0.018 0.000 0.826 29 M CB 3.128 35.731 32.600 0.004 0.000 1.743 29 M HN -0.024 nan 8.290 nan 0.000 0.460 30 E N 1.318 121.525 120.200 0.012 0.000 2.352 30 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 30 E C -1.774 174.824 176.600 -0.003 0.000 0.930 30 E CA -0.938 55.467 56.400 0.009 0.000 0.765 30 E CB 2.365 32.074 29.700 0.014 0.000 1.219 30 E HN 0.743 nan 8.360 nan 0.000 0.434 31 M N 4.024 123.616 119.600 -0.013 0.000 2.319 31 M HA 0.115 4.595 4.480 -0.000 0.000 0.343 31 M C 0.028 176.298 176.300 -0.050 0.000 1.364 31 M CA -0.262 55.017 55.300 -0.036 0.000 1.292 31 M CB 0.908 33.482 32.600 -0.043 0.000 1.432 31 M HN 0.666 nan 8.290 nan 0.000 0.448 32 V N 4.548 124.429 119.914 -0.056 0.000 2.515 32 V HA 0.230 4.350 4.120 -0.000 0.000 0.250 32 V C 0.718 176.646 176.094 -0.277 0.000 1.058 32 V CA 1.850 64.115 62.300 -0.059 0.000 1.064 32 V CB -0.323 31.522 31.823 0.036 0.000 0.675 32 V HN 0.978 nan 8.190 nan 0.000 0.461 33 A N -1.299 121.315 122.820 -0.345 0.000 2.438 33 A HA 0.667 4.987 4.320 -0.000 0.000 0.301 33 A C -0.289 177.132 177.584 -0.272 0.000 1.101 33 A CA 0.150 51.907 52.037 -0.468 0.000 0.621 33 A CB 0.919 19.257 19.000 -1.104 0.000 1.350 33 A HN 0.716 nan 8.150 nan 0.000 0.496 34 T N -2.351 112.067 114.554 -0.227 0.000 2.843 34 T HA 0.957 5.307 4.350 -0.000 0.000 0.302 34 T C -0.611 174.021 174.700 -0.112 0.000 1.232 34 T CA 0.002 62.025 62.100 -0.128 0.000 1.009 34 T CB 1.435 70.254 68.868 -0.082 0.000 1.254 34 T HN 2.484 nan 8.240 nan 0.000 0.504 35 A N 1.840 124.615 122.820 -0.074 0.000 2.520 35 A HA 0.832 5.152 4.320 -0.000 0.000 0.298 35 A C -2.550 175.004 177.584 -0.049 0.000 1.051 35 A CA -1.741 50.256 52.037 -0.067 0.000 0.690 35 A CB 1.723 20.675 19.000 -0.080 0.000 1.281 35 A HN 0.584 nan 8.150 nan 0.000 0.402 36 P HA 0.104 nan 4.420 nan 0.000 0.235 36 P C -0.299 176.976 177.300 -0.042 0.000 1.177 36 P CA 1.265 64.346 63.100 -0.033 0.000 0.785 36 P CB 0.040 31.724 31.700 -0.027 0.000 0.885 37 D N -3.859 116.496 120.400 -0.075 0.000 2.692 37 D HA 0.222 4.862 4.640 -0.000 0.000 0.303 37 D C -2.666 173.504 176.300 -0.216 0.000 1.278 37 D CA -1.890 52.049 54.000 -0.101 0.000 0.852 37 D CB -0.152 40.603 40.800 -0.075 0.000 1.375 37 D HN -0.334 nan 8.370 nan 0.000 0.453 38 P HA -0.006 nan 4.420 nan 0.000 0.217 38 P C 1.357 178.376 177.300 -0.469 0.000 1.150 38 P CA 0.508 63.248 63.100 -0.599 0.000 0.832 38 P CB 0.229 31.717 31.700 -0.353 0.000 0.787 39 L N -1.136 119.949 121.223 -0.230 0.000 2.240 39 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 39 L C 2.017 178.814 176.870 -0.122 0.000 1.106 39 L CA 1.471 56.222 54.840 -0.148 0.000 0.793 39 L CB -0.820 41.193 42.059 -0.077 0.000 0.927 39 L HN -0.195 nan 8.230 nan 0.000 0.446 40 V N -0.762 119.078 119.914 -0.123 0.000 2.535 40 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 40 V C 2.642 178.682 176.094 -0.090 0.000 1.045 40 V CA 1.102 63.355 62.300 -0.077 0.000 1.058 40 V CB -0.843 30.944 31.823 -0.059 0.000 0.689 40 V HN 0.490 nan 8.190 nan 0.000 0.461 41 A N 1.965 124.678 122.820 -0.179 0.000 1.859 41 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 41 A C 2.339 179.861 177.584 -0.103 0.000 1.198 41 A CA 2.520 54.446 52.037 -0.186 0.000 0.629 41 A CB -0.668 18.080 19.000 -0.419 0.000 0.830 41 A HN 0.685 nan 8.150 nan 0.000 0.446 42 R N -0.312 120.091 120.500 -0.162 0.000 2.117 42 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 42 R C 1.271 177.594 176.300 0.038 0.000 1.143 42 R CA 2.044 58.143 56.100 -0.002 0.000 0.968 42 R CB -0.882 29.418 30.300 0.000 0.000 0.863 42 R HN 0.412 nan 8.270 nan 0.000 0.444 43 D N 1.435 121.846 120.400 0.017 0.000 2.075 43 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 43 D C 2.186 178.553 176.300 0.111 0.000 0.985 43 D CA 1.467 55.497 54.000 0.051 0.000 0.834 43 D CB -0.380 40.443 40.800 0.038 0.000 0.987 43 D HN 0.225 nan 8.370 nan 0.000 0.452 44 L N 0.709 122.014 121.223 0.136 0.000 2.187 44 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 44 L C 2.516 179.561 176.870 0.293 0.000 1.100 44 L CA 0.673 55.689 54.840 0.294 0.000 0.765 44 L CB -0.476 41.641 42.059 0.096 0.000 0.904 44 L HN 0.076 nan 8.230 nan 0.000 0.437 45 I N 0.907 121.573 120.570 0.160 0.000 2.142 45 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 45 I C 2.674 178.873 176.117 0.137 0.000 1.078 45 I CA 1.739 63.128 61.300 0.149 0.000 1.343 45 I CB -0.358 37.728 38.000 0.144 0.000 1.046 45 I HN 0.400 nan 8.210 nan 0.000 0.405 46 K N 1.329 121.794 120.400 0.108 0.000 2.148 46 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 46 K C 1.870 178.500 176.600 0.049 0.000 1.050 46 K CA 1.087 57.417 56.287 0.072 0.000 0.942 46 K CB -0.188 32.344 32.500 0.053 0.000 0.724 46 K HN 0.308 nan 8.250 nan 0.000 0.446 47 K N 0.191 120.627 120.400 0.059 0.000 2.044 47 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 47 K C 1.818 178.333 176.600 -0.141 0.000 1.045 47 K CA 1.083 57.331 56.287 -0.065 0.000 0.951 47 K CB -0.119 32.315 32.500 -0.111 0.000 0.738 47 K HN 0.063 nan 8.250 nan 0.000 0.443 48 F N 1.332 121.289 119.950 0.012 0.000 2.512 48 F HA 0.046 4.573 4.527 -0.000 0.000 0.296 48 F C 0.560 176.368 175.800 0.014 0.000 1.110 48 F CA 0.092 58.099 58.000 0.011 0.000 1.446 48 F CB -0.473 38.534 39.000 0.011 0.000 1.092 48 F HN 0.190 nan 8.300 nan 0.000 0.554 49 N N 1.732 120.539 118.700 0.177 0.000 2.666 49 N HA -0.153 4.587 4.740 -0.000 0.000 0.274 49 N C -2.631 172.941 175.510 0.104 0.000 1.043 49 N CA -0.531 52.585 53.050 0.110 0.000 0.782 49 N CB -0.297 38.228 38.487 0.062 0.000 0.912 49 N HN 0.016 nan 8.380 nan 0.000 0.556 50 P HA 0.155 nan 4.420 nan 0.000 0.272 50 P C 0.180 177.509 177.300 0.048 0.000 1.240 50 P CA -0.199 62.947 63.100 0.077 0.000 0.791 50 P CB 0.528 32.266 31.700 0.062 0.000 0.978 51 D N -0.894 119.525 120.400 0.031 0.000 2.271 51 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 51 D C 0.247 176.550 176.300 0.004 0.000 0.967 51 D CA 1.043 55.052 54.000 0.016 0.000 0.867 51 D CB 0.268 41.073 40.800 0.009 0.000 0.960 51 D HN 0.057 nan 8.370 nan 0.000 0.509 52 V N 1.445 121.361 119.914 0.004 0.000 2.888 52 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 52 V C -0.821 175.276 176.094 0.005 0.000 1.114 52 V CA -0.864 61.432 62.300 -0.007 0.000 0.940 52 V CB 3.416 35.225 31.823 -0.023 0.000 1.021 52 V HN -0.014 nan 8.190 nan 0.000 0.426 53 L N 3.941 125.170 121.223 0.011 0.000 2.346 53 L HA 0.794 5.134 4.340 -0.000 0.000 0.276 53 L C -0.155 176.732 176.870 0.029 0.000 1.006 53 L CA -0.083 54.777 54.840 0.033 0.000 0.817 53 L CB 2.292 44.386 42.059 0.058 0.000 1.272 53 L HN 0.970 nan 8.230 nan 0.000 0.421 54 T N 2.843 117.421 114.554 0.040 0.000 2.807 54 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 54 T C -0.683 174.065 174.700 0.080 0.000 0.993 54 T CA -0.665 61.462 62.100 0.046 0.000 0.970 54 T CB 1.663 70.547 68.868 0.027 0.000 0.950 54 T HN 0.514 nan 8.240 nan 0.000 0.441 55 L N 2.902 124.181 121.223 0.092 0.000 2.372 55 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 55 L C -0.939 175.996 176.870 0.109 0.000 0.989 55 L CA -0.669 54.242 54.840 0.118 0.000 0.841 55 L CB 1.686 43.816 42.059 0.117 0.000 1.225 55 L HN 0.891 nan 8.230 nan 0.000 0.414 56 D N 3.489 123.952 120.400 0.106 0.000 2.564 56 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 56 D C -0.007 176.346 176.300 0.089 0.000 1.149 56 D CA -0.358 53.699 54.000 0.096 0.000 0.994 56 D CB 0.686 41.540 40.800 0.089 0.000 1.029 56 D HN 0.171 nan 8.370 nan 0.000 0.517 57 V N 3.678 123.646 119.914 0.091 0.000 1.959 57 V HA 0.082 4.202 4.120 -0.000 0.000 0.242 57 V C 0.408 176.539 176.094 0.061 0.000 1.613 57 V CA 0.465 62.817 62.300 0.087 0.000 1.566 57 V CB -0.744 31.130 31.823 0.085 0.000 1.547 57 V HN 0.480 nan 8.190 nan 0.000 0.503 58 E N 2.958 123.191 120.200 0.055 0.000 3.575 58 E HA 0.407 4.757 4.350 -0.000 0.000 0.201 58 E C -0.451 176.170 176.600 0.036 0.000 0.999 58 E CA -0.167 56.256 56.400 0.039 0.000 1.315 58 E CB 0.737 30.458 29.700 0.035 0.000 1.146 58 E HN 0.749 nan 8.360 nan 0.000 0.453 59 M N -0.711 118.914 119.600 0.042 0.000 2.098 59 M HA 0.452 4.932 4.480 -0.000 0.000 0.265 59 M C -2.788 173.535 176.300 0.038 0.000 0.940 59 M CA -1.728 53.593 55.300 0.034 0.000 1.007 59 M CB 1.399 34.019 32.600 0.034 0.000 1.823 59 M HN -0.206 nan 8.290 nan 0.000 0.453 60 P HA 0.219 nan 4.420 nan 0.000 0.313 60 P C -0.442 176.873 177.300 0.025 0.000 1.419 60 P CA -0.172 62.945 63.100 0.029 0.000 0.842 60 P CB 0.162 31.874 31.700 0.020 0.000 2.041 61 R N -0.766 119.745 120.500 0.018 0.000 2.362 61 R HA -0.159 4.181 4.340 -0.000 0.000 0.325 61 R C -0.028 176.282 176.300 0.018 0.000 1.082 61 R CA 0.659 56.766 56.100 0.011 0.000 0.940 61 R CB -2.220 28.080 30.300 0.000 0.000 2.664 61 R HN 0.421 nan 8.270 nan 0.000 0.501 62 M N 0.079 119.694 119.600 0.025 0.000 2.620 62 M HA -0.262 4.218 4.480 -0.000 0.000 0.208 62 M C 0.044 176.383 176.300 0.065 0.000 0.468 62 M CA 1.511 56.834 55.300 0.038 0.000 0.603 62 M CB -2.482 30.136 32.600 0.029 0.000 2.246 62 M HN 0.885 nan 8.290 nan 0.000 0.753 63 D N 0.542 120.975 120.400 0.056 0.000 6.755 63 D HA -0.042 4.598 4.640 -0.000 0.000 0.101 63 D C 1.461 177.830 176.300 0.115 0.000 1.006 63 D CA 1.516 55.557 54.000 0.068 0.000 0.724 63 D CB 0.244 41.074 40.800 0.050 0.000 1.450 63 D HN 0.543 nan 8.370 nan 0.000 0.822 64 G N 3.466 112.348 108.800 0.137 0.000 2.507 64 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 64 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 64 G C 1.407 176.417 174.900 0.183 0.000 1.119 64 G CA 0.668 45.913 45.100 0.241 0.000 0.751 64 G HN 0.547 nan 8.290 nan 0.000 0.574 65 L N 0.998 122.277 121.223 0.093 0.000 2.083 65 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 65 L C 2.299 179.187 176.870 0.030 0.000 1.083 65 L CA 1.741 56.603 54.840 0.037 0.000 0.752 65 L CB -0.912 41.162 42.059 0.025 0.000 0.899 65 L HN 0.262 nan 8.230 nan 0.000 0.433 66 D N -1.132 119.310 120.400 0.069 0.000 2.144 66 D HA -0.231 4.409 4.640 -0.000 0.000 0.200 66 D C 1.953 178.322 176.300 0.115 0.000 0.978 66 D CA 1.011 55.054 54.000 0.072 0.000 0.833 66 D CB -0.018 40.827 40.800 0.073 0.000 0.961 66 D HN 0.269 nan 8.370 nan 0.000 0.470 67 F N 2.530 122.491 119.950 0.019 0.000 1.997 67 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 67 F C 2.239 178.054 175.800 0.025 0.000 1.160 67 F CA 0.948 58.960 58.000 0.021 0.000 1.176 67 F CB -1.106 37.906 39.000 0.021 0.000 0.964 67 F HN -0.116 nan 8.300 nan 0.000 0.484 68 L N 1.193 122.021 121.223 -0.659 0.000 2.064 68 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 68 L C 2.486 179.178 176.870 -0.297 0.000 1.077 68 L CA 2.542 56.994 54.840 -0.647 0.000 0.766 68 L CB -1.207 40.647 42.059 -0.342 0.000 0.890 68 L HN 0.511 nan 8.230 nan 0.000 0.435 69 E N -0.338 119.776 120.200 -0.145 0.000 2.038 69 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 69 E C 2.011 178.583 176.600 -0.046 0.000 1.000 69 E CA 1.437 57.798 56.400 -0.065 0.000 0.803 69 E CB -0.005 29.682 29.700 -0.022 0.000 0.750 69 E HN 0.351 nan 8.360 nan 0.000 0.448 70 K N 0.907 121.298 120.400 -0.016 0.000 2.228 70 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 70 K C 1.979 178.592 176.600 0.022 0.000 1.051 70 K CA 0.003 56.304 56.287 0.023 0.000 0.960 70 K CB -0.678 31.863 32.500 0.069 0.000 0.743 70 K HN 0.207 nan 8.250 nan 0.000 0.458 71 L N 0.332 121.536 121.223 -0.032 0.000 1.937 71 L HA -0.182 4.157 4.340 -0.000 0.000 0.213 71 L C 1.790 178.633 176.870 -0.044 0.000 1.077 71 L CA 1.774 56.592 54.840 -0.037 0.000 0.758 71 L CB -0.582 41.305 42.059 -0.286 0.000 0.888 71 L HN 0.147 nan 8.230 nan 0.000 0.433 72 M N -0.369 119.175 119.600 -0.095 0.000 2.143 72 M HA -0.252 4.227 4.480 -0.000 0.000 0.258 72 M C 2.292 178.584 176.300 -0.013 0.000 1.071 72 M CA 1.639 56.916 55.300 -0.039 0.000 1.088 72 M CB -1.577 31.001 32.600 -0.037 0.000 1.360 72 M HN 0.253 nan 8.290 nan 0.000 0.404 73 R N -0.117 120.372 120.500 -0.017 0.000 2.096 73 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 73 R C 2.008 178.313 176.300 0.009 0.000 1.127 73 R CA 1.359 57.456 56.100 -0.004 0.000 0.968 73 R CB -0.215 30.085 30.300 -0.000 0.000 0.861 73 R HN 0.437 nan 8.270 nan 0.000 0.440 74 L N -2.062 119.172 121.223 0.017 0.000 2.541 74 L HA 0.286 4.626 4.340 -0.000 0.000 0.187 74 L C 0.617 177.506 176.870 0.032 0.000 1.098 74 L CA -0.139 54.717 54.840 0.027 0.000 0.846 74 L CB 0.064 42.145 42.059 0.036 0.000 1.151 74 L HN -0.190 nan 8.230 nan 0.000 0.492 75 R N 1.777 122.302 120.500 0.041 0.000 3.301 75 R HA 0.339 4.679 4.340 -0.000 0.000 0.286 75 R C -2.503 173.823 176.300 0.042 0.000 1.386 75 R CA -1.927 54.202 56.100 0.049 0.000 1.607 75 R CB -0.036 30.309 30.300 0.074 0.000 1.305 75 R HN 0.125 nan 8.270 nan 0.000 0.637 76 P HA 0.295 nan 4.420 nan 0.000 0.284 76 P C -0.141 177.179 177.300 0.032 0.000 1.253 76 P CA -0.204 62.914 63.100 0.030 0.000 0.800 76 P CB 1.412 33.136 31.700 0.040 0.000 0.961 77 M N 0.988 120.602 119.600 0.023 0.000 3.008 77 M HA 0.587 5.067 4.480 -0.000 0.000 0.271 77 M C -3.201 173.086 176.300 -0.021 0.000 1.265 77 M CA -2.532 52.773 55.300 0.009 0.000 0.817 77 M CB 1.323 33.934 32.600 0.018 0.000 1.638 77 M HN -0.118 nan 8.290 nan 0.000 0.479 78 P HA 0.247 nan 4.420 nan 0.000 0.263 78 P C -1.148 176.116 177.300 -0.059 0.000 1.195 78 P CA -0.120 62.926 63.100 -0.089 0.000 0.762 78 P CB 0.411 32.064 31.700 -0.079 0.000 0.799 79 V N 4.795 124.668 119.914 -0.068 0.000 2.407 79 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 79 V C 0.096 176.179 176.094 -0.017 0.000 1.018 79 V CA -0.747 61.535 62.300 -0.030 0.000 0.842 79 V CB 2.054 33.860 31.823 -0.029 0.000 0.996 79 V HN 0.182 nan 8.190 nan 0.000 0.426 80 V N 6.109 126.022 119.914 -0.001 0.000 2.333 80 V HA 0.385 4.505 4.120 -0.000 0.000 0.274 80 V C 0.348 176.479 176.094 0.062 0.000 1.028 80 V CA -0.427 61.884 62.300 0.019 0.000 0.851 80 V CB 1.346 33.163 31.823 -0.010 0.000 1.000 80 V HN 0.752 nan 8.190 nan 0.000 0.456 81 M N 4.824 124.490 119.600 0.109 0.000 2.242 81 M HA 0.351 4.831 4.480 -0.000 0.000 0.344 81 M C -0.342 176.058 176.300 0.166 0.000 1.140 81 M CA -0.208 55.171 55.300 0.132 0.000 1.160 81 M CB 1.096 33.781 32.600 0.141 0.000 1.491 81 M HN 0.271 nan 8.290 nan 0.000 0.459 82 V N 1.817 121.821 119.914 0.150 0.000 2.313 82 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 82 V C 0.133 176.323 176.094 0.159 0.000 1.017 82 V CA -0.363 62.041 62.300 0.174 0.000 0.823 82 V CB 1.197 33.125 31.823 0.175 0.000 1.010 82 V HN 0.979 nan 8.190 nan 0.000 0.443 83 S N 3.135 118.948 115.700 0.188 0.000 2.648 83 S HA 0.744 5.214 4.470 -0.000 0.000 0.305 83 S C -0.001 174.698 174.600 0.164 0.000 1.094 83 S CA -0.432 57.876 58.200 0.180 0.000 0.983 83 S CB 1.887 65.237 63.200 0.250 0.000 1.101 83 S HN 0.914 nan 8.310 nan 0.000 0.514 84 S N 3.358 119.142 115.700 0.141 0.000 2.462 84 S HA 0.451 4.921 4.470 -0.000 0.000 0.294 84 S C -0.141 174.552 174.600 0.155 0.000 1.144 84 S CA -0.878 57.384 58.200 0.103 0.000 1.088 84 S CB 0.519 63.746 63.200 0.044 0.000 1.009 84 S HN 0.570 nan 8.310 nan 0.000 0.484 85 L N 4.883 126.202 121.223 0.160 0.000 2.597 85 L HA 0.190 4.530 4.340 -0.000 0.000 0.261 85 L C 1.076 177.979 176.870 0.055 0.000 1.389 85 L CA 0.476 55.427 54.840 0.185 0.000 1.203 85 L CB -2.563 39.584 42.059 0.148 0.000 1.401 85 L HN 1.045 nan 8.230 nan 0.000 0.443 86 T N -3.087 111.457 114.554 -0.017 0.000 2.626 86 T HA 0.683 5.033 4.350 -0.000 0.000 0.279 86 T C 1.021 175.640 174.700 -0.135 0.000 0.983 86 T CA -0.057 62.009 62.100 -0.057 0.000 1.059 86 T CB 1.651 70.497 68.868 -0.036 0.000 1.396 86 T HN 0.156 nan 8.240 nan 0.000 0.519 87 G N 0.261 108.997 108.800 -0.106 0.000 2.557 87 G HA2 0.056 4.016 3.960 -0.000 0.000 0.213 87 G HA3 0.056 4.016 3.960 -0.000 0.000 0.213 87 G C 1.343 176.159 174.900 -0.141 0.000 1.221 87 G CA 0.100 45.124 45.100 -0.126 0.000 0.832 87 G HN 0.616 nan 8.290 nan 0.000 0.556 88 K N 0.950 121.295 120.400 -0.091 0.000 2.000 88 K HA -0.097 4.223 4.320 -0.000 0.000 0.218 88 K C 1.720 178.262 176.600 -0.097 0.000 1.053 88 K CA 1.052 57.293 56.287 -0.076 0.000 0.946 88 K CB -1.253 31.221 32.500 -0.044 0.000 0.723 88 K HN 0.245 nan 8.250 nan 0.000 0.446 89 G N 0.618 109.368 108.800 -0.083 0.000 2.335 89 G HA2 0.228 4.188 3.960 -0.000 0.000 0.268 89 G HA3 0.228 4.188 3.960 -0.000 0.000 0.268 89 G C 0.488 175.251 174.900 -0.229 0.000 1.228 89 G CA 0.640 45.696 45.100 -0.072 0.000 0.968 89 G HN 0.339 nan 8.290 nan 0.000 0.459 90 S N 1.156 116.664 115.700 -0.321 0.000 1.324 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.253 90 S C 1.407 175.779 174.600 -0.381 0.000 0.577 90 S CA 0.869 58.589 58.200 -0.800 0.000 0.931 90 S CB -1.413 61.170 63.200 -1.028 0.000 0.793 90 S HN 0.493 nan 8.310 nan 0.000 0.485 91 E N 1.489 121.550 120.200 -0.231 0.000 2.028 91 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 91 E C 1.985 178.536 176.600 -0.081 0.000 0.984 91 E CA 1.820 58.145 56.400 -0.125 0.000 0.800 91 E CB -0.483 29.162 29.700 -0.091 0.000 0.758 91 E HN 0.490 nan 8.360 nan 0.000 0.448 92 V N 1.057 120.928 119.914 -0.072 0.000 2.287 92 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 92 V C 2.483 178.557 176.094 -0.032 0.000 1.053 92 V CA 2.259 64.538 62.300 -0.035 0.000 1.027 92 V CB -0.859 30.954 31.823 -0.016 0.000 0.646 92 V HN 0.317 nan 8.190 nan 0.000 0.447 93 T N 0.213 114.740 114.554 -0.046 0.000 2.708 93 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 93 T C 1.881 176.526 174.700 -0.093 0.000 1.037 93 T CA 1.599 63.658 62.100 -0.069 0.000 1.146 93 T CB -0.323 68.494 68.868 -0.085 0.000 0.865 93 T HN 0.282 nan 8.240 nan 0.000 0.435 94 L N 0.404 121.578 121.223 -0.082 0.000 2.141 94 L HA -0.010 4.329 4.340 -0.000 0.000 0.209 94 L C 2.780 179.646 176.870 -0.006 0.000 1.094 94 L CA 0.859 55.673 54.840 -0.043 0.000 0.763 94 L CB -0.259 41.801 42.059 0.002 0.000 0.908 94 L HN 0.079 nan 8.230 nan 0.000 0.437 95 R N 0.590 121.083 120.500 -0.012 0.000 2.075 95 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 95 R C 2.138 178.440 176.300 0.002 0.000 1.126 95 R CA 1.658 57.758 56.100 0.000 0.000 0.963 95 R CB -0.589 29.707 30.300 -0.006 0.000 0.858 95 R HN 0.272 nan 8.270 nan 0.000 0.435 96 A N 0.340 123.159 122.820 -0.003 0.000 1.969 96 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 96 A C 2.233 179.831 177.584 0.023 0.000 1.169 96 A CA 1.182 53.221 52.037 0.003 0.000 0.635 96 A CB -0.494 18.509 19.000 0.006 0.000 0.810 96 A HN 0.349 nan 8.150 nan 0.000 0.445 97 L N -0.670 120.569 121.223 0.027 0.000 2.027 97 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 97 L C 2.448 179.357 176.870 0.065 0.000 1.074 97 L CA 1.514 56.391 54.840 0.061 0.000 0.745 97 L CB -0.448 41.635 42.059 0.040 0.000 0.898 97 L HN 0.463 nan 8.230 nan 0.000 0.433 98 E N -0.466 119.760 120.200 0.043 0.000 2.371 98 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 98 E C 1.170 177.776 176.600 0.011 0.000 1.012 98 E CA 0.316 56.740 56.400 0.039 0.000 0.860 98 E CB 0.245 29.980 29.700 0.059 0.000 0.811 98 E HN 0.194 nan 8.360 nan 0.000 0.502 99 L N -0.279 120.950 121.223 0.009 0.000 2.728 99 L HA 0.236 4.576 4.340 -0.000 0.000 0.235 99 L C 0.940 177.804 176.870 -0.010 0.000 1.197 99 L CA 0.831 55.667 54.840 -0.007 0.000 0.992 99 L CB 0.180 42.233 42.059 -0.010 0.000 1.263 99 L HN 0.175 nan 8.230 nan 0.000 0.484 100 G N -1.403 107.402 108.800 0.009 0.000 2.612 100 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.200 100 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.200 100 G C 0.687 175.730 174.900 0.238 0.000 1.053 100 G CA -0.021 45.123 45.100 0.073 0.000 0.707 100 G HN 0.713 nan 8.290 nan 0.000 0.497 101 A N 0.145 123.042 122.820 0.127 0.000 2.577 101 A HA 0.552 4.872 4.320 -0.000 0.000 0.233 101 A C 1.399 179.065 177.584 0.137 0.000 1.076 101 A CA 1.237 53.334 52.037 0.099 0.000 0.767 101 A CB 0.171 19.215 19.000 0.073 0.000 1.017 101 A HN 1.034 nan 8.150 nan 0.000 0.511 102 I N -1.557 119.001 120.570 -0.019 0.000 3.616 102 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 102 I C 0.341 176.449 176.117 -0.015 0.000 1.226 102 I CA 0.545 61.766 61.300 -0.132 0.000 1.394 102 I CB 0.305 38.099 38.000 -0.343 0.000 1.171 102 I HN 0.776 nan 8.210 nan 0.000 0.442 103 D N -1.317 119.098 120.400 0.025 0.000 2.768 103 D HA 0.314 4.954 4.640 -0.000 0.000 0.327 103 D C -1.640 174.758 176.300 0.163 0.000 1.302 103 D CA -0.216 53.813 54.000 0.049 0.000 0.897 103 D CB 1.947 42.694 40.800 -0.088 0.000 1.420 103 D HN -0.102 nan 8.370 nan 0.000 0.494 104 F N -0.883 119.025 119.950 -0.069 0.000 2.686 104 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 104 F C -1.224 174.532 175.800 -0.074 0.000 1.128 104 F CA -1.020 56.944 58.000 -0.061 0.000 0.946 104 F CB 0.690 39.648 39.000 -0.071 0.000 1.336 104 F HN 0.117 nan 8.300 nan 0.000 0.457 105 V N -0.845 119.120 119.914 0.084 0.000 2.864 105 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 105 V C -0.360 175.828 176.094 0.156 0.000 1.073 105 V CA -0.112 62.204 62.300 0.028 0.000 0.956 105 V CB 1.067 32.956 31.823 0.111 0.000 1.023 105 V HN 1.342 nan 8.190 nan 0.000 0.435 106 T N 0.417 115.020 114.554 0.082 0.000 2.927 106 T HA 0.654 5.003 4.350 -0.000 0.000 0.286 106 T C -0.351 174.318 174.700 -0.053 0.000 1.040 106 T CA -0.814 61.323 62.100 0.062 0.000 1.010 106 T CB 1.822 70.716 68.868 0.042 0.000 1.177 106 T HN 0.659 nan 8.240 nan 0.000 0.546 107 K N 2.719 123.020 120.400 -0.166 0.000 2.150 107 K HA 0.375 4.695 4.320 -0.000 0.000 0.261 107 K C -2.520 173.980 176.600 -0.167 0.000 1.127 107 K CA -2.256 53.806 56.287 -0.375 0.000 0.989 107 K CB 0.085 32.381 32.500 -0.340 0.000 1.475 107 K HN 0.414 nan 8.250 nan 0.000 0.391 108 P HA -0.235 nan 4.420 nan 0.000 0.240 108 P C -0.881 176.402 177.300 -0.028 0.000 1.079 108 P CA 0.763 63.847 63.100 -0.027 0.000 0.839 108 P CB -0.024 31.685 31.700 0.015 0.000 0.750 109 Q N 0.389 120.181 119.800 -0.012 0.000 3.166 109 Q HA -0.211 4.128 4.340 -0.000 0.000 0.034 109 Q C 0.129 176.121 176.000 -0.014 0.000 1.672 109 Q CA 0.231 56.032 55.803 -0.003 0.000 0.271 109 Q CB -0.492 28.246 28.738 0.001 0.000 0.583 109 Q HN 0.407 nan 8.270 nan 0.000 0.322 110 L N 0.179 121.397 121.223 -0.008 0.000 2.672 110 L HA 0.597 4.937 4.340 -0.000 0.000 0.238 110 L C 0.726 177.592 176.870 -0.007 0.000 1.392 110 L CA 1.101 55.933 54.840 -0.015 0.000 1.238 110 L CB 0.085 42.138 42.059 -0.010 0.000 1.548 110 L HN 0.620 nan 8.230 nan 0.000 0.423 111 G N -1.143 107.653 108.800 -0.007 0.000 2.325 111 G HA2 0.502 4.461 3.960 -0.000 0.000 0.295 111 G HA3 0.502 4.461 3.960 -0.000 0.000 0.295 111 G C -0.569 174.331 174.900 -0.000 0.000 1.274 111 G CA -0.290 44.809 45.100 -0.002 0.000 0.857 111 G HN 0.368 nan 8.290 nan 0.000 0.499 112 I N -2.520 118.052 120.570 0.002 0.000 9.022 112 I HA -0.270 3.900 4.170 -0.000 0.000 0.274 112 I C 1.518 177.638 176.117 0.004 0.000 1.980 112 I CA 1.054 62.356 61.300 0.004 0.000 2.005 112 I CB -1.273 36.729 38.000 0.004 0.000 3.895 112 I HN 0.750 nan 8.210 nan 0.000 0.250 113 R N 0.682 121.185 120.500 0.005 0.000 2.140 113 R HA 0.170 4.510 4.340 -0.000 0.000 0.213 113 R C 0.438 176.742 176.300 0.007 0.000 1.059 113 R CA 0.948 57.051 56.100 0.005 0.000 1.000 113 R CB -0.148 30.154 30.300 0.004 0.000 0.910 113 R HN 0.515 nan 8.270 nan 0.000 0.455 114 E N 0.417 120.621 120.200 0.006 0.000 2.029 114 E HA 0.241 4.591 4.350 -0.000 0.000 0.276 114 E C 0.036 176.646 176.600 0.017 0.000 1.163 114 E CA -0.105 56.301 56.400 0.010 0.000 0.909 114 E CB 0.847 30.549 29.700 0.004 0.000 1.046 114 E HN 0.360 nan 8.360 nan 0.000 0.406 115 G N 2.154 110.973 108.800 0.030 0.000 3.356 115 G HA2 0.032 3.991 3.960 -0.000 0.000 0.178 115 G HA3 0.032 3.991 3.960 -0.000 0.000 0.178 115 G C 0.882 175.836 174.900 0.090 0.000 1.130 115 G CA -0.282 44.841 45.100 0.040 0.000 0.800 115 G HN 0.308 nan 8.290 nan 0.000 0.669 116 M N 0.198 119.858 119.600 0.100 0.000 2.144 116 M HA -0.007 4.473 4.480 -0.000 0.000 0.260 116 M C 2.443 178.821 176.300 0.129 0.000 1.067 116 M CA 0.991 56.386 55.300 0.158 0.000 1.095 116 M CB -0.899 31.765 32.600 0.107 0.000 1.365 116 M HN 0.192 nan 8.290 nan 0.000 0.406 117 L N -0.689 120.581 121.223 0.078 0.000 2.141 117 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 117 L C 2.521 179.428 176.870 0.061 0.000 1.094 117 L CA 1.612 56.484 54.840 0.053 0.000 0.763 117 L CB -1.520 40.557 42.059 0.030 0.000 0.908 117 L HN 0.228 nan 8.230 nan 0.000 0.437 118 A N -1.252 121.613 122.820 0.076 0.000 1.855 118 A HA -0.251 4.069 4.320 -0.000 0.000 0.213 118 A C 2.187 179.840 177.584 0.115 0.000 1.195 118 A CA 0.930 53.007 52.037 0.067 0.000 0.610 118 A CB -0.925 18.106 19.000 0.051 0.000 0.837 118 A HN 0.378 nan 8.150 nan 0.000 0.444 119 Y N 1.613 121.909 120.300 -0.007 0.000 2.114 119 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 119 Y C 2.958 178.860 175.900 0.002 0.000 1.165 119 Y CA 1.517 59.613 58.100 -0.006 0.000 1.148 119 Y CB -0.908 37.554 38.460 0.004 0.000 0.972 119 Y HN 0.382 nan 8.280 nan 0.000 0.504 120 S N -0.536 115.148 115.700 -0.026 0.000 2.370 120 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 120 S C 2.075 176.670 174.600 -0.008 0.000 1.033 120 S CA 1.809 59.967 58.200 -0.070 0.000 1.011 120 S CB -0.540 62.680 63.200 0.033 0.000 0.852 120 S HN 0.586 nan 8.310 nan 0.000 0.457 121 E N 0.546 120.760 120.200 0.024 0.000 2.158 121 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 121 E C 2.073 178.618 176.600 -0.092 0.000 0.982 121 E CA 0.975 57.368 56.400 -0.012 0.000 0.823 121 E CB -0.462 29.252 29.700 0.023 0.000 0.766 121 E HN 0.667 nan 8.360 nan 0.000 0.468 122 M N -0.311 119.252 119.600 -0.063 0.000 2.086 122 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 122 M C 1.865 178.092 176.300 -0.123 0.000 1.067 122 M CA 1.465 56.721 55.300 -0.074 0.000 1.116 122 M CB -0.110 32.491 32.600 0.003 0.000 1.348 122 M HN 0.204 nan 8.290 nan 0.000 0.407 123 I N 0.082 120.555 120.570 -0.161 0.000 2.208 123 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 123 I C 2.530 178.513 176.117 -0.224 0.000 1.097 123 I CA 1.511 62.689 61.300 -0.204 0.000 1.363 123 I CB -0.486 37.326 38.000 -0.313 0.000 1.051 123 I HN 0.347 nan 8.210 nan 0.000 0.413 124 A N 0.971 123.598 122.820 -0.322 0.000 1.902 124 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 124 A C 2.180 179.600 177.584 -0.274 0.000 1.181 124 A CA 1.945 53.713 52.037 -0.449 0.000 0.623 124 A CB -0.769 17.642 19.000 -0.982 0.000 0.818 124 A HN 0.632 nan 8.150 nan 0.000 0.443 125 E N -0.457 119.618 120.200 -0.207 0.000 2.150 125 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 125 E C 1.728 178.252 176.600 -0.126 0.000 0.985 125 E CA 1.400 57.714 56.400 -0.142 0.000 0.814 125 E CB -0.169 29.461 29.700 -0.116 0.000 0.752 125 E HN 0.332 nan 8.360 nan 0.000 0.466 126 K N 0.725 121.044 120.400 -0.137 0.000 2.103 126 K HA 0.028 4.347 4.320 -0.000 0.000 0.204 126 K C 2.008 178.545 176.600 -0.105 0.000 1.052 126 K CA 0.705 56.919 56.287 -0.122 0.000 0.945 126 K CB -0.358 32.067 32.500 -0.125 0.000 0.722 126 K HN 0.059 nan 8.250 nan 0.000 0.443 127 V N 0.755 120.600 119.914 -0.115 0.000 2.307 127 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 127 V C 2.167 178.212 176.094 -0.083 0.000 1.045 127 V CA 1.740 63.983 62.300 -0.095 0.000 1.024 127 V CB -0.318 31.441 31.823 -0.106 0.000 0.651 127 V HN 0.258 nan 8.190 nan 0.000 0.449 128 R N -0.248 120.196 120.500 -0.094 0.000 2.073 128 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 128 R C 2.412 178.677 176.300 -0.059 0.000 1.134 128 R CA 2.014 58.071 56.100 -0.072 0.000 0.952 128 R CB -0.858 29.395 30.300 -0.078 0.000 0.850 128 R HN 0.516 nan 8.270 nan 0.000 0.433 129 T N 1.027 115.542 114.554 -0.066 0.000 2.652 129 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 129 T C 1.993 176.658 174.700 -0.057 0.000 1.039 129 T CA 1.562 63.629 62.100 -0.055 0.000 1.153 129 T CB -0.397 68.434 68.868 -0.061 0.000 0.863 129 T HN 0.403 nan 8.240 nan 0.000 0.428 130 A N 1.712 124.490 122.820 -0.069 0.000 1.865 130 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 130 A C 2.708 180.256 177.584 -0.060 0.000 1.191 130 A CA 2.063 54.055 52.037 -0.076 0.000 0.623 130 A CB -1.313 17.640 19.000 -0.078 0.000 0.826 130 A HN 0.535 nan 8.150 nan 0.000 0.444 131 A N -0.785 122.006 122.820 -0.048 0.000 1.978 131 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 131 A C 2.183 179.750 177.584 -0.028 0.000 1.170 131 A CA 1.782 53.798 52.037 -0.034 0.000 0.636 131 A CB -0.370 18.613 19.000 -0.029 0.000 0.810 131 A HN 0.527 nan 8.150 nan 0.000 0.448 132 R N -0.855 119.628 120.500 -0.028 0.000 2.317 132 R HA 0.334 4.674 4.340 -0.000 0.000 0.208 132 R C 0.688 176.979 176.300 -0.014 0.000 0.914 132 R CA 0.323 56.413 56.100 -0.017 0.000 1.060 132 R CB 0.022 30.314 30.300 -0.013 0.000 1.015 132 R HN 0.459 nan 8.270 nan 0.000 0.498 133 A N 1.291 124.094 122.820 -0.029 0.000 2.407 133 A HA 0.108 4.428 4.320 -0.000 0.000 0.248 133 A C -0.092 177.480 177.584 -0.020 0.000 1.082 133 A CA -0.197 51.821 52.037 -0.031 0.000 0.785 133 A CB 0.219 19.177 19.000 -0.070 0.000 1.020 133 A HN 0.266 nan 8.150 nan 0.000 0.489 134 R N 3.237 123.733 120.500 -0.006 0.000 3.266 134 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 134 R C 0.971 177.281 176.300 0.018 0.000 1.525 134 R CA -0.487 55.614 56.100 0.001 0.000 1.364 134 R CB -0.247 30.052 30.300 -0.002 0.000 1.276 134 R HN 0.775 nan 8.270 nan 0.000 0.660 135 I N 0.814 121.391 120.570 0.013 0.000 2.657 135 I HA -0.159 4.011 4.170 -0.000 0.000 0.261 135 I C 1.396 177.578 176.117 0.108 0.000 1.212 135 I CA 1.356 62.694 61.300 0.064 0.000 1.453 135 I CB -1.531 36.493 38.000 0.040 0.000 1.092 135 I HN 0.391 nan 8.210 nan 0.000 0.452 136 A N 0.960 123.810 122.820 0.050 0.000 2.172 136 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 136 A C 2.347 179.942 177.584 0.019 0.000 1.154 136 A CA 1.231 53.285 52.037 0.030 0.000 0.701 136 A CB -0.598 18.407 19.000 0.008 0.000 0.789 136 A HN 0.591 nan 8.150 nan 0.000 0.465 137 A N -1.876 120.963 122.820 0.031 0.000 2.238 137 A HA 0.189 4.508 4.320 -0.000 0.000 0.210 137 A C 1.606 179.209 177.584 0.031 0.000 1.179 137 A CA 1.108 53.150 52.037 0.007 0.000 0.827 137 A CB -0.478 18.523 19.000 0.001 0.000 0.856 137 A HN 0.700 nan 8.150 nan 0.000 0.488 138 H N 0.678 119.727 119.070 -0.036 0.000 2.648 138 H HA 0.213 4.769 4.556 -0.000 0.000 0.265 138 H C 0.871 176.186 175.328 -0.022 0.000 0.961 138 H CA 0.442 56.473 56.048 -0.029 0.000 1.185 138 H CB 0.034 29.785 29.762 -0.019 0.000 1.449 138 H HN 0.435 nan 8.280 nan 0.000 0.523 139 K N 1.265 121.619 120.400 -0.076 0.000 2.219 139 K HA 0.227 4.547 4.320 -0.000 0.000 0.258 139 K C -2.311 174.221 176.600 -0.114 0.000 1.008 139 K CA -1.700 54.526 56.287 -0.103 0.000 0.928 139 K CB 0.015 32.501 32.500 -0.024 0.000 0.983 139 K HN -0.009 nan 8.250 nan 0.000 0.484 140 P HA -0.056 nan 4.420 nan 0.000 0.264 140 P C -0.922 176.371 177.300 -0.013 0.000 1.183 140 P CA 0.412 63.484 63.100 -0.047 0.000 0.763 140 P CB 0.338 32.019 31.700 -0.032 0.000 0.807 141 M N 2.430 122.049 119.600 0.031 0.000 2.255 141 M HA 0.541 5.021 4.480 -0.000 0.000 0.275 141 M C -1.149 175.253 176.300 0.170 0.000 1.050 141 M CA -0.662 54.685 55.300 0.078 0.000 0.978 141 M CB 1.801 34.430 32.600 0.048 0.000 1.761 141 M HN 0.378 nan 8.290 nan 0.000 0.479 142 A N 3.478 126.353 122.820 0.093 0.000 2.511 142 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 142 A C 0.450 178.053 177.584 0.032 0.000 1.069 142 A CA 0.339 52.403 52.037 0.046 0.000 0.763 142 A CB -0.022 18.986 19.000 0.013 0.000 1.001 142 A HN 1.085 nan 8.150 nan 0.000 0.498 143 A N 4.001 126.706 122.820 -0.191 0.000 2.406 143 A HA 0.571 4.891 4.320 -0.000 0.000 0.243 143 A C -1.998 175.493 177.584 -0.154 0.000 1.082 143 A CA -0.972 50.781 52.037 -0.473 0.000 0.786 143 A CB -0.628 18.007 19.000 -0.607 0.000 1.029 143 A HN 0.701 nan 8.150 nan 0.000 0.495 144 P HA 0.213 nan 4.420 nan 0.000 0.274 144 P C 0.988 178.262 177.300 -0.044 0.000 1.246 144 P CA 0.228 63.312 63.100 -0.027 0.000 0.795 144 P CB 0.600 32.306 31.700 0.009 0.000 1.006 145 T N -2.975 111.564 114.554 -0.026 0.000 2.755 145 T HA -0.118 4.231 4.350 -0.000 0.000 0.251 145 T C 1.426 176.114 174.700 -0.020 0.000 1.044 145 T CA 1.779 63.863 62.100 -0.026 0.000 1.154 145 T CB -1.977 66.879 68.868 -0.019 0.000 0.866 145 T HN 0.410 nan 8.240 nan 0.000 0.416 146 T N 2.460 117.007 114.554 -0.012 0.000 3.524 146 T HA -0.217 4.132 4.350 -0.000 0.000 0.230 146 T C 0.730 175.426 174.700 -0.006 0.000 0.956 146 T CA 1.495 63.591 62.100 -0.006 0.000 1.231 146 T CB -1.045 67.824 68.868 0.002 0.000 0.752 146 T HN 0.539 nan 8.240 nan 0.000 0.540 147 L N 1.675 122.893 121.223 -0.008 0.000 2.387 147 L HA 0.558 4.898 4.340 -0.000 0.000 0.259 147 L C -0.931 175.932 176.870 -0.012 0.000 1.050 147 L CA -0.378 54.458 54.840 -0.007 0.000 0.922 147 L CB 0.087 42.145 42.059 -0.001 0.000 1.280 147 L HN 0.272 nan 8.230 nan 0.000 0.449 148 K N 4.178 124.570 120.400 -0.013 0.000 2.557 148 K HA 0.873 5.192 4.320 -0.000 0.000 0.257 148 K C -0.899 175.692 176.600 -0.015 0.000 0.933 148 K CA -0.409 55.868 56.287 -0.016 0.000 0.820 148 K CB 2.076 34.564 32.500 -0.019 0.000 1.330 148 K HN 0.718 nan 8.250 nan 0.000 0.432 149 A N 0.651 123.462 122.820 -0.015 0.000 2.435 149 A HA 0.373 4.693 4.320 -0.000 0.000 0.686 149 A C 0.003 177.581 177.584 -0.011 0.000 0.138 149 A CA -0.319 51.709 52.037 -0.014 0.000 0.024 149 A CB -1.398 17.594 19.000 -0.013 0.000 3.974 149 A HN 1.906 nan 8.150 nan 0.000 0.548 150 G N 0.841 109.635 108.800 -0.010 0.000 2.312 150 G HA2 0.589 4.549 3.960 -0.000 0.000 0.347 150 G HA3 0.589 4.549 3.960 -0.000 0.000 0.347 150 G C -3.128 171.769 174.900 -0.004 0.000 1.564 150 G CA 0.097 45.193 45.100 -0.007 0.000 0.981 150 G HN 1.480 nan 8.290 nan 0.000 0.678 151 P HA 0.472 nan 4.420 nan 0.000 0.277 151 P C 0.555 177.858 177.300 0.006 0.000 1.240 151 P CA -0.556 62.545 63.100 0.001 0.000 0.798 151 P CB 0.716 32.416 31.700 0.000 0.000 0.979 152 L N 1.674 122.903 121.223 0.011 0.000 2.525 152 L HA 0.053 4.392 4.340 -0.000 0.000 0.278 152 L C 0.751 177.633 176.870 0.020 0.000 1.218 152 L CA 0.206 55.057 54.840 0.019 0.000 0.878 152 L CB -0.333 41.740 42.059 0.024 0.000 1.127 152 L HN 0.241 nan 8.230 nan 0.000 0.492 153 L N 2.140 123.379 121.223 0.028 0.000 2.375 153 L HA 0.304 4.644 4.340 -0.000 0.000 0.268 153 L C 0.742 177.634 176.870 0.038 0.000 1.058 153 L CA -0.377 54.481 54.840 0.029 0.000 0.803 153 L CB 1.629 43.707 42.059 0.031 0.000 1.212 153 L HN 0.628 nan 8.230 nan 0.000 0.451 154 S N 0.197 115.917 115.700 0.035 0.000 2.559 154 S HA -0.051 4.419 4.470 -0.000 0.000 0.282 154 S C 1.090 175.727 174.600 0.061 0.000 1.336 154 S CA -0.320 57.903 58.200 0.037 0.000 1.037 154 S CB 0.667 63.884 63.200 0.029 0.000 0.853 154 S HN 0.619 nan 8.310 nan 0.000 0.523 155 S N 2.648 118.382 115.700 0.055 0.000 2.603 155 S HA 0.018 4.488 4.470 -0.000 0.000 0.229 155 S C 1.413 176.099 174.600 0.142 0.000 0.972 155 S CA 0.094 58.347 58.200 0.088 0.000 0.935 155 S CB -0.203 63.026 63.200 0.049 0.000 0.769 155 S HN 0.688 nan 8.310 nan 0.000 0.536 156 E N 1.150 121.421 120.200 0.119 0.000 2.216 156 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 156 E C 0.272 177.071 176.600 0.331 0.000 0.988 156 E CA 0.585 57.116 56.400 0.217 0.000 0.834 156 E CB 0.037 29.793 29.700 0.094 0.000 0.772 156 E HN 0.239 nan 8.360 nan 0.000 0.479 157 K N 1.380 121.892 120.400 0.186 0.000 2.412 157 K HA 0.258 4.578 4.320 -0.000 0.000 0.281 157 K C 0.538 177.208 176.600 0.117 0.000 1.027 157 K CA -0.061 56.302 56.287 0.127 0.000 0.989 157 K CB 0.362 32.912 32.500 0.083 0.000 0.935 157 K HN 0.124 nan 8.250 nan 0.000 0.475 158 L N 0.704 121.966 121.223 0.065 0.000 2.710 158 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 158 L C -1.534 175.347 176.870 0.019 0.000 0.993 158 L CA -0.892 53.966 54.840 0.031 0.000 0.877 158 L CB 1.619 43.646 42.059 -0.052 0.000 1.461 158 L HN 0.499 nan 8.230 nan 0.000 0.413 159 I N 2.388 122.977 120.570 0.033 0.000 2.436 159 I HA 0.775 4.945 4.170 -0.000 0.000 0.289 159 I C -0.217 175.926 176.117 0.042 0.000 1.010 159 I CA -0.625 60.696 61.300 0.035 0.000 1.098 159 I CB 1.975 40.007 38.000 0.053 0.000 1.266 159 I HN 0.798 nan 8.210 nan 0.000 0.434 160 A N 7.888 130.720 122.820 0.019 0.000 2.318 160 A HA 0.882 5.202 4.320 -0.000 0.000 0.317 160 A C -0.773 176.893 177.584 0.136 0.000 1.159 160 A CA -0.426 51.660 52.037 0.082 0.000 0.799 160 A CB 0.831 19.862 19.000 0.051 0.000 1.194 160 A HN 0.666 nan 8.150 nan 0.000 0.479 161 I N 1.665 122.385 120.570 0.252 0.000 2.608 161 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 161 I C 0.471 176.754 176.117 0.276 0.000 1.049 161 I CA -0.653 60.808 61.300 0.268 0.000 1.063 161 I CB 2.692 40.782 38.000 0.151 0.000 1.248 161 I HN 0.738 nan 8.210 nan 0.000 0.424 162 G N 3.374 112.315 108.800 0.236 0.000 2.591 162 G HA2 0.869 4.829 3.960 -0.000 0.000 0.306 162 G HA3 0.869 4.829 3.960 -0.000 0.000 0.306 162 G C -1.518 173.335 174.900 -0.077 0.000 1.334 162 G CA -0.503 44.573 45.100 -0.039 0.000 0.981 162 G HN 0.864 nan 8.290 nan 0.000 0.491 163 A N 0.593 123.295 122.820 -0.196 0.000 2.581 163 A HA 0.927 5.247 4.320 -0.000 0.000 0.290 163 A C -0.217 177.141 177.584 -0.378 0.000 1.119 163 A CA 0.289 52.212 52.037 -0.190 0.000 0.670 163 A CB 1.358 20.334 19.000 -0.041 0.000 1.280 163 A HN 1.538 nan 8.150 nan 0.000 0.425 164 S N -1.564 113.979 115.700 -0.261 0.000 4.174 164 S HA 0.513 4.983 4.470 -0.000 0.000 0.210 164 S C -0.219 174.325 174.600 -0.094 0.000 1.163 164 S CA 0.587 58.645 58.200 -0.236 0.000 1.560 164 S CB 0.309 63.375 63.200 -0.224 0.000 1.473 164 S HN 1.055 nan 8.310 nan 0.000 0.742 165 T N 1.878 116.395 114.554 -0.062 0.000 2.793 165 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 165 T C 0.984 175.677 174.700 -0.013 0.000 0.956 165 T CA 1.247 63.323 62.100 -0.040 0.000 1.177 165 T CB 0.048 68.890 68.868 -0.043 0.000 0.897 165 T HN 1.253 nan 8.240 nan 0.000 0.533 166 G N 3.164 111.970 108.800 0.011 0.000 2.232 166 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 166 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 166 G C 1.269 176.197 174.900 0.047 0.000 0.996 166 G CA 0.225 45.351 45.100 0.045 0.000 0.626 166 G HN 1.006 nan 8.290 nan 0.000 0.509 167 G N -0.098 108.718 108.800 0.027 0.000 2.470 167 G HA2 0.080 4.040 3.960 -0.000 0.000 0.220 167 G HA3 0.080 4.040 3.960 -0.000 0.000 0.220 167 G C 1.543 176.531 174.900 0.146 0.000 1.121 167 G CA 2.393 47.532 45.100 0.065 0.000 0.766 167 G HN 0.600 nan 8.290 nan 0.000 0.553 168 T N 0.643 115.243 114.554 0.075 0.000 2.580 168 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 168 T C 2.312 177.170 174.700 0.262 0.000 1.063 168 T CA 1.601 63.755 62.100 0.090 0.000 1.170 168 T CB -0.112 68.714 68.868 -0.070 0.000 0.863 168 T HN 0.249 nan 8.240 nan 0.000 0.418 169 E N 0.643 120.944 120.200 0.170 0.000 2.072 169 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 169 E C 2.484 179.209 176.600 0.208 0.000 0.982 169 E CA 0.988 57.498 56.400 0.184 0.000 0.803 169 E CB -0.502 29.253 29.700 0.092 0.000 0.755 169 E HN 0.494 nan 8.360 nan 0.000 0.453 170 A N 2.044 124.938 122.820 0.122 0.000 1.902 170 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 170 A C 2.294 179.972 177.584 0.156 0.000 1.181 170 A CA 1.495 53.590 52.037 0.096 0.000 0.623 170 A CB -0.824 18.209 19.000 0.055 0.000 0.818 170 A HN 0.400 nan 8.150 nan 0.000 0.443 171 I N -2.384 118.294 120.570 0.180 0.000 2.493 171 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 171 I C 2.271 178.466 176.117 0.131 0.000 1.160 171 I CA 1.737 63.130 61.300 0.156 0.000 1.445 171 I CB -0.274 37.825 38.000 0.165 0.000 1.086 171 I HN 0.280 nan 8.210 nan 0.000 0.433 172 R N 0.111 120.715 120.500 0.174 0.000 2.092 172 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 172 R C 2.179 178.527 176.300 0.080 0.000 1.119 172 R CA 1.710 57.877 56.100 0.111 0.000 0.970 172 R CB -0.367 30.009 30.300 0.127 0.000 0.864 172 R HN 0.484 nan 8.270 nan 0.000 0.440 173 H N -0.830 118.262 119.070 0.036 0.000 2.491 173 H HA -0.094 4.462 4.556 -0.000 0.000 0.290 173 H C 1.838 177.180 175.328 0.023 0.000 1.050 173 H CA 1.514 57.578 56.048 0.025 0.000 1.309 173 H CB 0.198 29.976 29.762 0.027 0.000 1.392 173 H HN 0.184 nan 8.280 nan 0.000 0.554 174 V N -2.078 117.917 119.914 0.134 0.000 2.825 174 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 174 V C 1.847 177.967 176.094 0.043 0.000 1.068 174 V CA 0.876 63.227 62.300 0.085 0.000 1.088 174 V CB -0.255 31.621 31.823 0.088 0.000 0.733 174 V HN 0.307 nan 8.190 nan 0.000 0.468 175 L N -0.251 120.987 121.223 0.025 0.000 2.127 175 L HA -0.013 4.326 4.340 -0.000 0.000 0.203 175 L C 2.877 179.728 176.870 -0.032 0.000 1.080 175 L CA 1.776 56.611 54.840 -0.009 0.000 0.768 175 L CB -0.557 41.484 42.059 -0.030 0.000 0.924 175 L HN 0.400 nan 8.230 nan 0.000 0.444 176 Q N 0.655 120.429 119.800 -0.045 0.000 2.096 176 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 176 Q C -0.841 175.123 176.000 -0.060 0.000 0.993 176 Q CA 2.155 57.918 55.803 -0.067 0.000 0.862 176 Q CB -0.567 28.108 28.738 -0.106 0.000 0.915 176 Q HN 0.335 nan 8.270 nan 0.000 0.416 177 P HA 0.023 nan 4.420 nan 0.000 0.245 177 P C -0.422 176.861 177.300 -0.028 0.000 1.212 177 P CA 0.479 63.556 63.100 -0.039 0.000 0.774 177 P CB -0.074 31.609 31.700 -0.029 0.000 0.999 178 L N 2.181 123.388 121.223 -0.027 0.000 2.416 178 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 178 L C -1.807 175.044 176.870 -0.031 0.000 1.161 178 L CA -2.019 52.808 54.840 -0.022 0.000 0.845 178 L CB -0.127 41.922 42.059 -0.017 0.000 1.119 178 L HN -0.098 nan 8.230 nan 0.000 0.464 179 P HA 0.044 nan 4.420 nan 0.000 0.276 179 P C 0.471 177.749 177.300 -0.035 0.000 1.261 179 P CA -0.621 62.461 63.100 -0.029 0.000 0.800 179 P CB 1.103 32.791 31.700 -0.021 0.000 1.066 180 L N 1.152 122.351 121.223 -0.041 0.000 2.191 180 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 180 L C 2.234 179.082 176.870 -0.036 0.000 1.103 180 L CA 2.180 56.988 54.840 -0.053 0.000 0.769 180 L CB -2.058 39.969 42.059 -0.054 0.000 0.908 180 L HN 0.466 nan 8.230 nan 0.000 0.438 181 S N -2.802 112.888 115.700 -0.018 0.000 2.603 181 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 181 S C 1.028 175.634 174.600 0.011 0.000 0.967 181 S CA -0.337 57.862 58.200 -0.001 0.000 0.920 181 S CB -0.362 62.837 63.200 -0.001 0.000 0.773 181 S HN 0.269 nan 8.310 nan 0.000 0.529 182 S N 4.216 119.920 115.700 0.006 0.000 2.568 182 S HA 0.278 4.748 4.470 -0.000 0.000 0.282 182 S C -2.230 172.397 174.600 0.045 0.000 1.338 182 S CA -0.718 57.494 58.200 0.019 0.000 1.045 182 S CB 0.181 63.388 63.200 0.011 0.000 0.873 182 S HN 0.331 nan 8.310 nan 0.000 0.516 183 P HA 0.130 nan 4.420 nan 0.000 0.271 183 P C -0.663 176.702 177.300 0.109 0.000 1.238 183 P CA -0.288 62.862 63.100 0.083 0.000 0.794 183 P CB 0.250 31.993 31.700 0.072 0.000 0.959 184 A N 0.739 123.648 122.820 0.149 0.000 2.466 184 A HA 0.389 4.709 4.320 -0.000 0.000 0.238 184 A C -0.163 177.516 177.584 0.159 0.000 1.074 184 A CA 0.005 52.166 52.037 0.207 0.000 0.774 184 A CB -0.217 18.934 19.000 0.251 0.000 1.015 184 A HN 0.445 nan 8.150 nan 0.000 0.498 185 V N 4.296 124.321 119.914 0.186 0.000 2.577 185 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 185 V C -0.636 175.582 176.094 0.207 0.000 1.042 185 V CA -0.787 61.598 62.300 0.142 0.000 0.872 185 V CB 1.378 33.252 31.823 0.086 0.000 0.998 185 V HN 0.923 nan 8.190 nan 0.000 0.423 186 I N 5.066 125.737 120.570 0.170 0.000 2.433 186 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 186 I C -1.065 175.145 176.117 0.156 0.000 1.001 186 I CA -0.763 60.651 61.300 0.190 0.000 1.119 186 I CB 1.933 40.009 38.000 0.125 0.000 1.289 186 I HN 0.529 nan 8.210 nan 0.000 0.438 187 I N 4.755 125.412 120.570 0.145 0.000 2.466 187 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 187 I C -0.446 175.734 176.117 0.105 0.000 1.026 187 I CA -0.444 60.930 61.300 0.123 0.000 1.078 187 I CB 2.380 40.440 38.000 0.100 0.000 1.249 187 I HN 0.572 nan 8.210 nan 0.000 0.429 188 T N 4.765 119.361 114.554 0.071 0.000 2.788 188 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 188 T C -0.427 174.270 174.700 -0.005 0.000 1.009 188 T CA -0.376 61.744 62.100 0.033 0.000 0.949 188 T CB 0.965 69.826 68.868 -0.012 0.000 0.946 188 T HN 0.471 nan 8.240 nan 0.000 0.453 189 Q N 3.027 122.863 119.800 0.061 0.000 2.348 189 Q HA 0.235 4.575 4.340 -0.000 0.000 0.265 189 Q C -0.696 175.344 176.000 0.066 0.000 0.998 189 Q CA -0.452 55.374 55.803 0.039 0.000 0.831 189 Q CB 0.342 29.200 28.738 0.200 0.000 1.251 189 Q HN 0.716 nan 8.270 nan 0.000 0.456 190 H N 4.143 123.168 119.070 -0.076 0.000 3.217 190 H HA 0.164 4.719 4.556 -0.000 0.000 0.272 190 H C -0.262 175.045 175.328 -0.035 0.000 0.929 190 H CA 0.373 56.366 56.048 -0.091 0.000 1.425 190 H CB 0.301 29.928 29.762 -0.224 0.000 1.505 190 H HN 0.579 nan 8.280 nan 0.000 0.542 191 M N 4.222 123.897 119.600 0.125 0.000 2.562 191 M HA 0.285 4.765 4.480 -0.000 0.000 0.281 191 M C -2.806 173.554 176.300 0.099 0.000 1.195 191 M CA -1.917 53.449 55.300 0.109 0.000 0.888 191 M CB 2.233 34.927 32.600 0.158 0.000 1.731 191 M HN 0.235 nan 8.290 nan 0.000 0.493 192 P HA 0.359 nan 4.420 nan 0.000 0.273 192 P C -2.734 174.702 177.300 0.225 0.000 1.250 192 P CA -0.725 62.433 63.100 0.098 0.000 0.793 192 P CB -0.495 31.211 31.700 0.009 0.000 1.011 193 P HA 0.022 nan 4.420 nan 0.000 0.268 193 P C 1.140 178.595 177.300 0.258 0.000 1.208 193 P CA 1.132 64.342 63.100 0.184 0.000 0.777 193 P CB 0.000 31.775 31.700 0.125 0.000 0.875 194 G N 0.716 109.608 108.800 0.154 0.000 3.163 194 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.227 194 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.227 194 G C 1.140 176.071 174.900 0.053 0.000 1.300 194 G CA 0.546 45.685 45.100 0.065 0.000 0.867 194 G HN 0.439 nan 8.290 nan 0.000 0.533 195 F N 2.510 122.486 119.950 0.044 0.000 2.202 195 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 195 F C 3.117 178.980 175.800 0.105 0.000 1.082 195 F CA 2.422 60.440 58.000 0.029 0.000 1.313 195 F CB -0.771 38.231 39.000 0.004 0.000 1.024 195 F HN 0.415 nan 8.300 nan 0.000 0.495 196 T N -1.770 112.968 114.554 0.307 0.000 2.881 196 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 196 T C 2.055 176.894 174.700 0.230 0.000 1.068 196 T CA 1.100 63.374 62.100 0.290 0.000 1.131 196 T CB -0.330 68.668 68.868 0.217 0.000 0.871 196 T HN 0.283 nan 8.240 nan 0.000 0.479 197 R N 0.951 121.540 120.500 0.148 0.000 2.055 197 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 197 R C 2.664 179.007 176.300 0.072 0.000 1.135 197 R CA 1.253 57.403 56.100 0.084 0.000 0.959 197 R CB -0.464 29.862 30.300 0.044 0.000 0.854 197 R HN 0.330 nan 8.270 nan 0.000 0.431 198 S N 0.783 116.515 115.700 0.053 0.000 2.402 198 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 198 S C 1.422 176.103 174.600 0.134 0.000 1.030 198 S CA 1.344 59.566 58.200 0.035 0.000 1.003 198 S CB -0.406 62.766 63.200 -0.047 0.000 0.813 198 S HN 0.340 nan 8.310 nan 0.000 0.477 199 F N 2.585 122.541 119.950 0.011 0.000 2.084 199 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 199 F C 2.364 178.176 175.800 0.020 0.000 1.111 199 F CA 0.811 58.829 58.000 0.031 0.000 1.224 199 F CB -1.244 37.800 39.000 0.072 0.000 0.991 199 F HN 0.166 nan 8.300 nan 0.000 0.471 200 A N 0.331 123.099 122.820 -0.087 0.000 1.892 200 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 200 A C 2.120 179.625 177.584 -0.131 0.000 1.188 200 A CA 2.051 53.972 52.037 -0.193 0.000 0.631 200 A CB -1.074 17.878 19.000 -0.080 0.000 0.822 200 A HN 0.577 nan 8.150 nan 0.000 0.447 201 E N -1.070 119.100 120.200 -0.051 0.000 2.204 201 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 201 E C 2.251 178.828 176.600 -0.038 0.000 0.990 201 E CA 0.909 57.285 56.400 -0.039 0.000 0.821 201 E CB -0.116 29.574 29.700 -0.017 0.000 0.750 201 E HN 0.553 nan 8.360 nan 0.000 0.477 202 R N 0.288 120.774 120.500 -0.023 0.000 2.093 202 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 202 R C 2.242 178.515 176.300 -0.045 0.000 1.101 202 R CA 0.490 56.587 56.100 -0.006 0.000 0.979 202 R CB 0.065 30.404 30.300 0.065 0.000 0.877 202 R HN 0.139 nan 8.270 nan 0.000 0.441 203 L N 0.499 121.651 121.223 -0.119 0.000 2.072 203 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 203 L C 2.131 178.930 176.870 -0.118 0.000 1.079 203 L CA 1.051 55.801 54.840 -0.149 0.000 0.752 203 L CB -0.450 41.437 42.059 -0.286 0.000 0.906 203 L HN 0.213 nan 8.230 nan 0.000 0.436 204 N N 0.639 119.267 118.700 -0.120 0.000 2.192 204 N HA -0.269 4.470 4.740 -0.000 0.000 0.188 204 N C 1.727 177.192 175.510 -0.075 0.000 1.013 204 N CA 1.504 54.494 53.050 -0.099 0.000 0.863 204 N CB -0.043 38.392 38.487 -0.087 0.000 0.990 204 N HN 0.171 nan 8.380 nan 0.000 0.430 205 K N -0.562 119.802 120.400 -0.061 0.000 2.418 205 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 205 K C 1.210 177.784 176.600 -0.044 0.000 1.035 205 K CA 0.349 56.608 56.287 -0.046 0.000 1.003 205 K CB 0.227 32.707 32.500 -0.033 0.000 0.793 205 K HN 0.240 nan 8.250 nan 0.000 0.494 206 L N -0.133 121.059 121.223 -0.051 0.000 2.575 206 L HA 0.183 4.523 4.340 -0.000 0.000 0.228 206 L C 0.473 177.307 176.870 -0.059 0.000 1.075 206 L CA -0.383 54.428 54.840 -0.049 0.000 0.867 206 L CB 0.761 42.795 42.059 -0.041 0.000 1.097 206 L HN 0.067 nan 8.230 nan 0.000 0.485 207 C N -0.538 118.721 119.300 -0.069 0.000 2.349 207 C HA 0.271 4.731 4.460 -0.000 0.000 0.361 207 C C 1.621 176.567 174.990 -0.073 0.000 1.189 207 C CA -0.681 58.294 59.018 -0.072 0.000 2.155 207 C CB 1.703 29.393 27.740 -0.083 0.000 2.336 207 C HN 0.329 nan 8.230 nan 0.000 0.540 208 Q N 0.874 120.632 119.800 -0.069 0.000 2.016 208 Q HA -0.005 4.334 4.340 -0.000 0.000 0.200 208 Q C 0.955 176.901 176.000 -0.091 0.000 0.978 208 Q CA 1.110 56.871 55.803 -0.070 0.000 0.833 208 Q CB -0.239 28.463 28.738 -0.060 0.000 0.895 208 Q HN 0.834 nan 8.270 nan 0.000 0.427 209 I N -1.875 118.635 120.570 -0.100 0.000 3.112 209 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 209 I C 0.321 176.339 176.117 -0.165 0.000 1.227 209 I CA -0.421 60.796 61.300 -0.139 0.000 1.369 209 I CB 0.625 38.552 38.000 -0.121 0.000 1.376 209 I HN -0.143 nan 8.210 nan 0.000 0.608 210 S N 2.390 117.945 115.700 -0.242 0.000 2.562 210 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 210 S C -0.449 174.035 174.600 -0.195 0.000 1.281 210 S CA -0.601 57.468 58.200 -0.219 0.000 1.045 210 S CB 0.807 63.829 63.200 -0.297 0.000 0.962 210 S HN 0.456 nan 8.310 nan 0.000 0.503 211 V N 5.309 125.128 119.914 -0.159 0.000 2.638 211 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 211 V C -0.539 175.470 176.094 -0.141 0.000 1.052 211 V CA -0.873 61.322 62.300 -0.175 0.000 0.885 211 V CB 1.632 33.348 31.823 -0.178 0.000 0.999 211 V HN 0.974 nan 8.190 nan 0.000 0.424 212 K N 1.802 122.117 120.400 -0.143 0.000 2.555 212 K HA 0.612 4.932 4.320 -0.000 0.000 0.279 212 K C -1.019 175.572 176.600 -0.016 0.000 0.986 212 K CA -0.915 55.332 56.287 -0.066 0.000 0.880 212 K CB 2.714 35.194 32.500 -0.034 0.000 1.474 212 K HN 0.530 nan 8.250 nan 0.000 0.433 213 E N 1.181 121.399 120.200 0.029 0.000 2.257 213 E HA 0.222 4.572 4.350 -0.000 0.000 0.278 213 E C -0.401 176.266 176.600 0.112 0.000 1.049 213 E CA -0.361 56.081 56.400 0.070 0.000 0.876 213 E CB 0.859 30.598 29.700 0.065 0.000 1.035 213 E HN 0.626 nan 8.360 nan 0.000 0.419 214 A N 5.020 127.936 122.820 0.159 0.000 2.565 214 A HA -0.018 4.302 4.320 -0.000 0.000 0.237 214 A C -0.145 177.503 177.584 0.107 0.000 1.053 214 A CA 0.521 52.673 52.037 0.191 0.000 0.755 214 A CB 0.255 19.352 19.000 0.161 0.000 0.980 214 A HN 0.737 nan 8.150 nan 0.000 0.506 215 E N 1.089 121.343 120.200 0.090 0.000 2.187 215 E HA 0.230 4.580 4.350 -0.000 0.000 0.268 215 E C -1.234 175.381 176.600 0.023 0.000 0.896 215 E CA -0.839 55.593 56.400 0.053 0.000 0.766 215 E CB 1.541 31.275 29.700 0.055 0.000 1.142 215 E HN 0.738 nan 8.360 nan 0.000 0.408 216 D N 1.543 121.957 120.400 0.023 0.000 2.502 216 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 216 D C 1.055 177.358 176.300 0.006 0.000 1.188 216 D CA 2.072 56.082 54.000 0.016 0.000 0.890 216 D CB 0.211 41.029 40.800 0.029 0.000 1.140 216 D HN 0.672 nan 8.370 nan 0.000 0.505 217 G N 3.052 111.846 108.800 -0.010 0.000 2.217 217 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 217 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 217 G C 0.316 175.198 174.900 -0.029 0.000 0.990 217 G CA 0.394 45.485 45.100 -0.016 0.000 0.627 217 G HN 0.784 nan 8.290 nan 0.000 0.522 218 E N 1.039 121.218 120.200 -0.034 0.000 2.408 218 E HA 0.461 4.811 4.350 -0.000 0.000 0.259 218 E C 0.422 176.970 176.600 -0.087 0.000 1.110 218 E CA -0.546 55.832 56.400 -0.037 0.000 0.929 218 E CB 0.657 30.357 29.700 -0.001 0.000 0.971 218 E HN 0.502 nan 8.360 nan 0.000 0.438 219 R N 0.869 121.328 120.500 -0.069 0.000 2.641 219 R HA 0.234 4.573 4.340 -0.000 0.000 0.269 219 R C -0.674 175.526 176.300 -0.166 0.000 1.074 219 R CA -0.543 55.507 56.100 -0.083 0.000 1.133 219 R CB 0.976 31.251 30.300 -0.042 0.000 1.029 219 R HN 0.353 nan 8.270 nan 0.000 0.488 220 V N 5.150 124.980 119.914 -0.140 0.000 2.294 220 V HA 0.291 4.410 4.120 -0.000 0.000 0.272 220 V C -0.199 175.924 176.094 0.047 0.000 1.027 220 V CA -0.256 61.931 62.300 -0.188 0.000 0.823 220 V CB 0.500 32.211 31.823 -0.187 0.000 1.030 220 V HN 0.490 nan 8.190 nan 0.000 0.457 221 L N 7.056 128.344 121.223 0.108 0.000 2.323 221 L HA 0.648 4.988 4.340 -0.000 0.000 0.265 221 L C -2.257 174.797 176.870 0.306 0.000 1.012 221 L CA -2.223 52.703 54.840 0.143 0.000 0.820 221 L CB 2.744 44.831 42.059 0.046 0.000 1.334 221 L HN 0.333 nan 8.230 nan 0.000 0.427 222 P HA -0.007 nan 4.420 nan 0.000 0.268 222 P C 0.548 177.992 177.300 0.240 0.000 1.208 222 P CA 0.568 63.799 63.100 0.218 0.000 0.777 222 P CB 0.622 32.401 31.700 0.132 0.000 0.875 223 G N 0.562 109.419 108.800 0.095 0.000 2.176 223 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 223 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 223 G C -0.316 174.436 174.900 -0.246 0.000 1.024 223 G CA 0.256 45.313 45.100 -0.071 0.000 0.755 223 G HN 0.797 nan 8.290 nan 0.000 0.507 224 H N -0.808 118.225 119.070 -0.060 0.000 2.961 224 H HA 0.783 5.339 4.556 -0.000 0.000 0.371 224 H C 0.099 175.264 175.328 -0.272 0.000 1.190 224 H CA 0.122 56.041 56.048 -0.216 0.000 1.138 224 H CB 1.940 31.485 29.762 -0.362 0.000 1.816 224 H HN 0.727 nan 8.280 nan 0.000 0.551 225 A N 1.517 124.172 122.820 -0.276 0.000 2.365 225 A HA 0.671 4.991 4.320 -0.000 0.000 0.318 225 A C -1.750 175.586 177.584 -0.413 0.000 1.091 225 A CA -0.655 51.255 52.037 -0.213 0.000 0.763 225 A CB 0.713 19.648 19.000 -0.108 0.000 1.248 225 A HN 0.610 nan 8.150 nan 0.000 0.442 226 Y N 2.727 123.046 120.300 0.032 0.000 2.338 226 Y HA 0.436 4.986 4.550 -0.000 0.000 0.328 226 Y C -0.003 175.910 175.900 0.022 0.000 0.965 226 Y CA -0.912 57.202 58.100 0.025 0.000 1.208 226 Y CB 1.309 39.782 38.460 0.021 0.000 1.132 226 Y HN 0.416 nan 8.280 nan 0.000 0.469 227 I N 3.048 123.684 120.570 0.111 0.000 2.365 227 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 227 I C 0.697 176.887 176.117 0.122 0.000 1.004 227 I CA -0.971 60.387 61.300 0.098 0.000 1.311 227 I CB 0.844 38.877 38.000 0.055 0.000 1.401 227 I HN 0.697 nan 8.210 nan 0.000 0.491 228 A N 9.799 132.688 122.820 0.114 0.000 2.548 228 A HA 0.318 4.638 4.320 -0.000 0.000 0.247 228 A C -2.035 175.606 177.584 0.094 0.000 1.067 228 A CA -0.698 51.391 52.037 0.087 0.000 0.757 228 A CB -0.779 18.259 19.000 0.062 0.000 0.996 228 A HN 0.534 nan 8.150 nan 0.000 0.504 229 P HA 0.143 nan 4.420 nan 0.000 0.271 229 P C 0.431 177.772 177.300 0.068 0.000 1.218 229 P CA 0.211 63.359 63.100 0.080 0.000 0.780 229 P CB 0.646 32.383 31.700 0.062 0.000 0.901 230 G N 1.268 110.124 108.800 0.093 0.000 2.365 230 G HA2 0.133 4.093 3.960 -0.000 0.000 0.249 230 G HA3 0.133 4.093 3.960 -0.000 0.000 0.249 230 G C 0.211 175.137 174.900 0.043 0.000 1.288 230 G CA 0.123 45.274 45.100 0.084 0.000 0.887 230 G HN 0.693 nan 8.290 nan 0.000 0.524 231 D N -0.482 119.918 120.400 -0.000 0.000 3.051 231 D HA -0.142 4.498 4.640 -0.000 0.000 0.218 231 D C 0.204 176.479 176.300 -0.042 0.000 1.129 231 D CA 1.444 55.428 54.000 -0.027 0.000 0.868 231 D CB -0.939 39.868 40.800 0.011 0.000 1.100 231 D HN 0.589 nan 8.370 nan 0.000 0.429 232 K N -0.216 120.136 120.400 -0.080 0.000 2.542 232 K HA 0.266 4.585 4.320 -0.000 0.000 0.259 232 K C -0.935 175.574 176.600 -0.151 0.000 0.932 232 K CA -0.793 55.457 56.287 -0.063 0.000 0.820 232 K CB 1.561 34.060 32.500 -0.001 0.000 1.345 232 K HN 0.128 nan 8.250 nan 0.000 0.432 233 H N 2.245 121.218 119.070 -0.162 0.000 2.548 233 H HA 0.222 4.778 4.556 -0.000 0.000 0.331 233 H C -0.390 174.755 175.328 -0.305 0.000 1.093 233 H CA -0.023 55.871 56.048 -0.257 0.000 1.367 233 H CB 1.472 30.996 29.762 -0.397 0.000 1.455 233 H HN 0.379 nan 8.280 nan 0.000 0.519 234 M N 3.012 122.583 119.600 -0.047 0.000 2.472 234 M HA 0.282 4.762 4.480 -0.000 0.000 0.331 234 M C -0.812 175.492 176.300 0.007 0.000 1.170 234 M CA -0.377 54.907 55.300 -0.027 0.000 1.009 234 M CB 1.778 34.389 32.600 0.019 0.000 1.672 234 M HN 0.826 nan 8.290 nan 0.000 0.453 235 E N 3.233 123.448 120.200 0.025 0.000 2.445 235 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 235 E C -2.070 174.563 176.600 0.055 0.000 1.018 235 E CA -1.084 55.365 56.400 0.082 0.000 0.816 235 E CB 1.638 31.429 29.700 0.152 0.000 1.356 235 E HN 0.636 nan 8.360 nan 0.000 0.462 236 L N 1.569 122.841 121.223 0.081 0.000 2.305 236 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 236 L C -0.764 176.104 176.870 -0.003 0.000 1.085 236 L CA 0.125 54.970 54.840 0.008 0.000 0.813 236 L CB 0.873 42.910 42.059 -0.036 0.000 1.157 236 L HN 0.776 nan 8.230 nan 0.000 0.436 237 A N 4.989 127.715 122.820 -0.157 0.000 2.389 237 A HA 0.899 5.218 4.320 -0.000 0.000 0.293 237 A C -0.747 176.621 177.584 -0.359 0.000 1.186 237 A CA -0.793 51.015 52.037 -0.381 0.000 0.828 237 A CB 1.131 20.042 19.000 -0.148 0.000 1.369 237 A HN 0.672 nan 8.150 nan 0.000 0.446 238 R N 0.078 120.366 120.500 -0.353 0.000 2.721 238 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 238 R C -1.349 174.901 176.300 -0.084 0.000 1.721 238 R CA 0.174 56.184 56.100 -0.150 0.000 1.325 238 R CB 1.059 31.297 30.300 -0.103 0.000 1.271 238 R HN 0.603 nan 8.270 nan 0.000 0.556 239 S N 2.158 117.819 115.700 -0.064 0.000 2.448 239 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 239 S C 0.725 175.294 174.600 -0.051 0.000 1.195 239 S CA 0.671 58.844 58.200 -0.046 0.000 1.051 239 S CB 1.102 64.280 63.200 -0.037 0.000 0.948 239 S HN 0.919 nan 8.310 nan 0.000 0.493 240 G N 3.905 112.682 108.800 -0.039 0.000 2.622 240 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.307 240 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.307 240 G C 0.989 175.851 174.900 -0.063 0.000 1.226 240 G CA 0.305 45.381 45.100 -0.041 0.000 0.997 240 G HN 1.179 nan 8.290 nan 0.000 0.551 241 A N 0.307 123.081 122.820 -0.076 0.000 2.208 241 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 241 A C 0.991 178.462 177.584 -0.190 0.000 1.161 241 A CA 1.494 53.464 52.037 -0.111 0.000 0.782 241 A CB -0.350 18.599 19.000 -0.085 0.000 0.816 241 A HN 0.761 nan 8.150 nan 0.000 0.477 242 N N -1.887 116.711 118.700 -0.169 0.000 2.402 242 N HA 0.539 5.279 4.740 -0.000 0.000 0.294 242 N C -1.357 174.044 175.510 -0.182 0.000 1.203 242 N CA -0.636 52.281 53.050 -0.221 0.000 0.838 242 N CB 0.660 39.078 38.487 -0.115 0.000 1.306 242 N HN 0.116 nan 8.380 nan 0.000 0.510 243 Y N 0.830 121.094 120.300 -0.061 0.000 2.309 243 Y HA 0.232 4.782 4.550 -0.000 0.000 0.327 243 Y C 0.492 176.320 175.900 -0.119 0.000 1.172 243 Y CA -0.433 57.612 58.100 -0.091 0.000 1.280 243 Y CB 0.675 39.091 38.460 -0.074 0.000 1.234 243 Y HN 0.483 nan 8.280 nan 0.000 0.512 244 Q N 0.970 120.797 119.800 0.044 0.000 2.544 244 Q HA 0.647 4.987 4.340 -0.000 0.000 0.291 244 Q C -1.667 174.272 176.000 -0.101 0.000 1.068 244 Q CA -1.159 54.611 55.803 -0.054 0.000 0.785 244 Q CB 1.984 30.693 28.738 -0.048 0.000 1.481 244 Q HN 0.342 nan 8.270 nan 0.000 0.430 245 I N 1.586 122.074 120.570 -0.137 0.000 2.472 245 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 245 I C -0.322 175.765 176.117 -0.050 0.000 1.016 245 I CA -0.324 60.901 61.300 -0.125 0.000 1.348 245 I CB 1.160 39.069 38.000 -0.152 0.000 1.417 245 I HN 0.643 nan 8.210 nan 0.000 0.521 246 K N 6.875 127.265 120.400 -0.017 0.000 2.394 246 K HA 0.474 4.793 4.320 -0.000 0.000 0.260 246 K C -1.321 175.298 176.600 0.031 0.000 0.967 246 K CA -0.370 55.936 56.287 0.031 0.000 0.855 246 K CB 0.598 33.142 32.500 0.073 0.000 1.101 246 K HN 0.280 nan 8.250 nan 0.000 0.433 247 I N 6.349 126.943 120.570 0.040 0.000 2.354 247 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 247 I C -0.428 175.737 176.117 0.080 0.000 1.007 247 I CA -0.638 60.673 61.300 0.018 0.000 1.167 247 I CB 0.442 38.457 38.000 0.025 0.000 1.320 247 I HN 0.819 nan 8.210 nan 0.000 0.458 248 H N 2.343 121.468 119.070 0.092 0.000 2.797 248 H HA 0.643 5.199 4.556 -0.000 0.000 0.372 248 H C -1.313 174.094 175.328 0.132 0.000 1.168 248 H CA -1.065 55.036 56.048 0.088 0.000 1.163 248 H CB 1.060 30.859 29.762 0.063 0.000 1.778 248 H HN 0.290 nan 8.280 nan 0.000 0.551 249 D N 1.480 122.066 120.400 0.310 0.000 3.163 249 D HA 0.277 4.917 4.640 -0.000 0.000 0.284 249 D C 0.733 177.200 176.300 0.278 0.000 1.368 249 D CA -0.151 53.997 54.000 0.247 0.000 0.895 249 D CB 0.436 41.319 40.800 0.139 0.000 1.061 249 D HN 0.836 nan 8.370 nan 0.000 0.496 250 G N 1.324 110.378 108.800 0.424 0.000 2.588 250 G HA2 0.382 4.342 3.960 -0.000 0.000 0.278 250 G HA3 0.382 4.342 3.960 -0.000 0.000 0.278 250 G C -2.182 172.840 174.900 0.203 0.000 1.307 250 G CA -1.068 44.151 45.100 0.199 0.000 1.016 250 G HN 0.045 nan 8.290 nan 0.000 0.503 251 P HA 0.273 nan 4.420 nan 0.000 0.277 251 P C -2.606 174.830 177.300 0.228 0.000 1.240 251 P CA -1.263 61.911 63.100 0.123 0.000 0.798 251 P CB 0.540 32.268 31.700 0.047 0.000 0.979 252 P HA 0.008 nan 4.420 nan 0.000 0.267 252 P C -0.590 176.818 177.300 0.181 0.000 1.195 252 P CA 0.442 63.671 63.100 0.214 0.000 0.773 252 P CB 0.226 31.955 31.700 0.047 0.000 0.837 253 V N 2.726 122.777 119.914 0.228 0.000 2.623 253 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 253 V C 0.209 176.378 176.094 0.124 0.000 1.054 253 V CA -0.622 61.771 62.300 0.155 0.000 0.882 253 V CB 0.933 32.855 31.823 0.165 0.000 1.002 253 V HN 0.684 nan 8.190 nan 0.000 0.424 254 N N 3.983 122.729 118.700 0.077 0.000 2.735 254 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 254 N C 0.432 175.951 175.510 0.016 0.000 1.083 254 N CA 0.398 53.492 53.050 0.073 0.000 0.703 254 N CB -0.478 38.083 38.487 0.122 0.000 1.005 254 N HN 0.699 nan 8.380 nan 0.000 0.550 255 R N -2.910 117.546 120.500 -0.073 0.000 3.953 255 R HA -0.193 4.147 4.340 -0.000 0.000 0.340 255 R C -0.982 175.027 176.300 -0.485 0.000 1.195 255 R CA 1.383 57.337 56.100 -0.242 0.000 0.929 255 R CB -2.902 27.233 30.300 -0.276 0.000 1.402 255 R HN 0.736 nan 8.270 nan 0.000 0.540 256 H N -1.284 117.689 119.070 -0.162 0.000 2.538 256 H HA 0.482 5.038 4.556 -0.000 0.000 0.353 256 H C 1.108 176.320 175.328 -0.192 0.000 1.109 256 H CA -0.683 55.199 56.048 -0.277 0.000 1.192 256 H CB 2.195 31.591 29.762 -0.610 0.000 1.555 256 H HN -0.046 nan 8.280 nan 0.000 0.518 257 R N 2.582 122.988 120.500 -0.158 0.000 2.060 257 R HA 0.107 4.447 4.340 -0.000 0.000 0.218 257 R C -1.681 174.200 176.300 -0.699 0.000 1.200 257 R CA 0.109 55.941 56.100 -0.446 0.000 0.935 257 R CB -0.892 29.232 30.300 -0.292 0.000 0.814 257 R HN 0.461 nan 8.270 nan 0.000 0.460 258 P HA 0.020 nan 4.420 nan 0.000 0.254 258 P C -1.228 176.050 177.300 -0.036 0.000 1.186 258 P CA 0.667 63.668 63.100 -0.166 0.000 0.868 258 P CB 0.786 32.473 31.700 -0.023 0.000 0.856 259 S N 2.747 118.457 115.700 0.016 0.000 2.475 259 S HA 0.237 4.707 4.470 -0.000 0.000 0.298 259 S C 1.308 175.931 174.600 0.038 0.000 1.119 259 S CA -0.802 57.479 58.200 0.135 0.000 1.085 259 S CB 0.744 64.113 63.200 0.281 0.000 1.028 259 S HN 0.060 nan 8.310 nan 0.000 0.489 260 V N 4.193 124.060 119.914 -0.077 0.000 2.515 260 V HA -0.081 4.039 4.120 -0.000 0.000 0.250 260 V C 2.030 177.798 176.094 -0.543 0.000 1.058 260 V CA 1.758 63.792 62.300 -0.442 0.000 1.064 260 V CB -0.593 30.887 31.823 -0.571 0.000 0.675 260 V HN 0.794 nan 8.190 nan 0.000 0.461 261 D N 0.286 120.557 120.400 -0.215 0.000 2.123 261 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 261 D C 2.234 178.574 176.300 0.066 0.000 0.976 261 D CA 1.206 55.141 54.000 -0.108 0.000 0.831 261 D CB -0.057 40.772 40.800 0.048 0.000 0.974 261 D HN 0.338 nan 8.370 nan 0.000 0.469 262 V N 1.472 121.464 119.914 0.130 0.000 2.332 262 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 262 V C 2.526 178.724 176.094 0.174 0.000 1.055 262 V CA 1.211 63.625 62.300 0.190 0.000 1.038 262 V CB -0.492 31.454 31.823 0.204 0.000 0.651 262 V HN 0.137 nan 8.190 nan 0.000 0.450 263 L N -0.859 120.422 121.223 0.097 0.000 2.044 263 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 263 L C 2.297 179.334 176.870 0.279 0.000 1.075 263 L CA 1.980 56.904 54.840 0.141 0.000 0.747 263 L CB -0.675 41.434 42.059 0.082 0.000 0.903 263 L HN 0.163 nan 8.230 nan 0.000 0.435 264 F N 0.398 120.347 119.950 -0.002 0.000 2.095 264 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 264 F C 2.646 178.416 175.800 -0.050 0.000 1.104 264 F CA 1.730 59.693 58.000 -0.061 0.000 1.232 264 F CB -1.600 37.316 39.000 -0.141 0.000 0.987 264 F HN 0.317 nan 8.300 nan 0.000 0.475 265 H N -0.426 118.782 119.070 0.229 0.000 2.426 265 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 265 H C 2.420 177.796 175.328 0.079 0.000 1.107 265 H CA 1.760 57.880 56.048 0.121 0.000 1.298 265 H CB -0.047 29.766 29.762 0.086 0.000 1.377 265 H HN 0.233 nan 8.280 nan 0.000 0.519 266 S N -0.202 115.634 115.700 0.226 0.000 2.414 266 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 266 S C 2.217 176.915 174.600 0.162 0.000 1.022 266 S CA 0.921 59.237 58.200 0.193 0.000 0.958 266 S CB -0.475 62.885 63.200 0.267 0.000 0.797 266 S HN 0.150 nan 8.310 nan 0.000 0.493 267 V N 2.653 122.645 119.914 0.130 0.000 2.307 267 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 267 V C 3.171 179.285 176.094 0.032 0.000 1.045 267 V CA 1.515 63.849 62.300 0.057 0.000 1.024 267 V CB -1.558 30.277 31.823 0.020 0.000 0.651 267 V HN 0.634 nan 8.190 nan 0.000 0.449 268 A N -0.375 122.466 122.820 0.035 0.000 1.948 268 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 268 A C 2.349 179.935 177.584 0.003 0.000 1.177 268 A CA 2.365 54.416 52.037 0.023 0.000 0.636 268 A CB -0.448 18.587 19.000 0.058 0.000 0.815 268 A HN 0.520 nan 8.150 nan 0.000 0.449 269 K N -1.608 118.765 120.400 -0.044 0.000 1.980 269 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 269 K C 2.019 178.501 176.600 -0.197 0.000 1.043 269 K CA 1.399 57.574 56.287 -0.187 0.000 0.938 269 K CB -0.242 32.030 32.500 -0.380 0.000 0.724 269 K HN 0.642 nan 8.250 nan 0.000 0.438 270 H N -1.210 117.914 119.070 0.091 0.000 2.482 270 H HA 0.103 4.659 4.556 -0.000 0.000 0.286 270 H C 1.584 177.040 175.328 0.214 0.000 1.017 270 H CA 1.153 57.291 56.048 0.150 0.000 1.322 270 H CB 0.457 30.321 29.762 0.170 0.000 1.426 270 H HN 0.283 nan 8.280 nan 0.000 0.546 271 A N 0.445 123.387 122.820 0.204 0.000 2.035 271 A HA 0.375 4.695 4.320 -0.000 0.000 0.208 271 A C 1.896 179.550 177.584 0.117 0.000 1.206 271 A CA 0.980 53.120 52.037 0.171 0.000 0.773 271 A CB -0.293 18.695 19.000 -0.021 0.000 0.878 271 A HN 0.456 nan 8.150 nan 0.000 0.469 272 G N 1.260 110.100 108.800 0.066 0.000 2.634 272 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.309 272 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.309 272 G C 0.914 175.832 174.900 0.030 0.000 1.265 272 G CA 1.020 46.143 45.100 0.038 0.000 0.998 272 G HN 1.098 nan 8.290 nan 0.000 0.551 273 R N 1.144 121.661 120.500 0.029 0.000 2.346 273 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 273 R C 0.970 177.297 176.300 0.045 0.000 1.015 273 R CA 1.061 57.177 56.100 0.027 0.000 1.058 273 R CB -0.197 30.113 30.300 0.017 0.000 0.921 273 R HN 0.321 nan 8.270 nan 0.000 0.475 274 N N 0.648 119.386 118.700 0.063 0.000 2.235 274 N HA 0.168 4.907 4.740 -0.000 0.000 0.209 274 N C -0.478 175.071 175.510 0.065 0.000 1.122 274 N CA 0.210 53.307 53.050 0.079 0.000 0.845 274 N CB 1.300 39.864 38.487 0.128 0.000 1.004 274 N HN 0.350 nan 8.380 nan 0.000 0.499 275 A N -0.226 122.618 122.820 0.041 0.000 2.386 275 A HA 0.755 5.074 4.320 -0.000 0.000 0.308 275 A C -0.667 176.936 177.584 0.033 0.000 1.128 275 A CA -0.477 51.570 52.037 0.016 0.000 0.789 275 A CB 1.692 20.676 19.000 -0.026 0.000 1.325 275 A HN -0.076 nan 8.150 nan 0.000 0.437 276 V N 0.516 120.447 119.914 0.028 0.000 2.531 276 V HA 0.673 4.793 4.120 -0.000 0.000 0.301 276 V C 0.514 176.597 176.094 -0.018 0.000 1.034 276 V CA -0.046 62.294 62.300 0.068 0.000 0.865 276 V CB 1.816 33.708 31.823 0.115 0.000 0.995 276 V HN 1.263 nan 8.190 nan 0.000 0.424 277 G N 3.203 111.956 108.800 -0.078 0.000 2.415 277 G HA2 0.653 4.613 3.960 -0.000 0.000 0.327 277 G HA3 0.653 4.613 3.960 -0.000 0.000 0.327 277 G C -1.357 173.466 174.900 -0.128 0.000 1.182 277 G CA -0.501 44.441 45.100 -0.263 0.000 0.924 277 G HN 0.554 nan 8.290 nan 0.000 0.470 278 V N 3.077 122.947 119.914 -0.074 0.000 2.525 278 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 278 V C -0.929 175.245 176.094 0.134 0.000 1.034 278 V CA -0.739 61.588 62.300 0.045 0.000 0.863 278 V CB 1.543 33.415 31.823 0.081 0.000 0.999 278 V HN 0.696 nan 8.190 nan 0.000 0.423 279 I N 6.294 126.938 120.570 0.122 0.000 2.378 279 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 279 I C -0.495 175.680 176.117 0.097 0.000 0.992 279 I CA -0.204 61.188 61.300 0.153 0.000 1.154 279 I CB 1.164 39.256 38.000 0.153 0.000 1.315 279 I HN 0.498 nan 8.210 nan 0.000 0.448 280 L N 4.618 125.884 121.223 0.072 0.000 2.298 280 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 280 L C 0.563 177.455 176.870 0.038 0.000 1.010 280 L CA -1.173 53.704 54.840 0.062 0.000 0.812 280 L CB 1.412 43.507 42.059 0.061 0.000 1.331 280 L HN 0.539 nan 8.230 nan 0.000 0.450 281 T N 0.172 114.759 114.554 0.055 0.000 2.809 281 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 281 T C -0.011 174.684 174.700 -0.008 0.000 1.031 281 T CA 0.899 63.029 62.100 0.050 0.000 1.135 281 T CB -0.253 68.643 68.868 0.047 0.000 1.070 281 T HN 0.987 nan 8.240 nan 0.000 0.488 282 G N 3.706 112.501 108.800 -0.009 0.000 2.368 282 G HA2 0.340 4.300 3.960 -0.000 0.000 0.303 282 G HA3 0.340 4.300 3.960 -0.000 0.000 0.303 282 G C -1.057 173.826 174.900 -0.029 0.000 1.590 282 G CA -0.591 44.479 45.100 -0.050 0.000 0.938 282 G HN 0.962 nan 8.290 nan 0.000 0.675 283 M N 1.594 121.187 119.600 -0.013 0.000 2.216 283 M HA 0.575 5.055 4.480 -0.000 0.000 0.356 283 M C 0.889 177.203 176.300 0.023 0.000 1.205 283 M CA 1.590 56.892 55.300 0.002 0.000 1.122 283 M CB 0.823 33.428 32.600 0.010 0.000 1.571 283 M HN 2.503 nan 8.290 nan 0.000 0.464 284 G N 3.616 112.418 108.800 0.004 0.000 2.447 284 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 284 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 284 G C -0.594 174.300 174.900 -0.009 0.000 1.261 284 G CA -0.027 45.085 45.100 0.021 0.000 1.000 284 G HN 1.009 nan 8.290 nan 0.000 0.515 285 N N 0.135 118.842 118.700 0.012 0.000 2.238 285 N HA 0.201 4.941 4.740 -0.000 0.000 0.235 285 N C -0.307 175.205 175.510 0.004 0.000 1.209 285 N CA 0.450 53.494 53.050 -0.011 0.000 0.879 285 N CB 0.718 39.196 38.487 -0.015 0.000 1.136 285 N HN 0.541 nan 8.380 nan 0.000 0.517 286 D N 0.462 120.881 120.400 0.032 0.000 2.425 286 D HA 0.390 5.030 4.640 -0.000 0.000 0.247 286 D C 1.364 177.613 176.300 -0.085 0.000 1.147 286 D CA 2.001 56.014 54.000 0.022 0.000 0.879 286 D CB 0.457 41.332 40.800 0.124 0.000 1.179 286 D HN 0.470 nan 8.370 nan 0.000 0.456 287 G N 2.548 111.265 108.800 -0.138 0.000 2.232 287 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 287 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 287 G C 1.181 176.108 174.900 0.046 0.000 0.996 287 G CA 0.581 45.556 45.100 -0.207 0.000 0.626 287 G HN 0.809 nan 8.290 nan 0.000 0.509 288 A N 0.853 123.677 122.820 0.008 0.000 1.858 288 A HA 0.410 4.729 4.320 -0.000 0.000 0.216 288 A C 2.835 180.427 177.584 0.013 0.000 1.190 288 A CA 3.182 55.224 52.037 0.009 0.000 0.617 288 A CB -0.978 18.007 19.000 -0.025 0.000 0.827 288 A HN 1.775 nan 8.150 nan 0.000 0.443 289 A N -0.733 122.096 122.820 0.015 0.000 1.930 289 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 289 A C 2.370 179.924 177.584 -0.051 0.000 1.175 289 A CA 1.744 53.803 52.037 0.036 0.000 0.627 289 A CB -1.264 17.806 19.000 0.117 0.000 0.815 289 A HN 0.732 nan 8.150 nan 0.000 0.443 290 G N -0.628 108.045 108.800 -0.211 0.000 2.422 290 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 290 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 290 G C 1.618 176.517 174.900 -0.003 0.000 1.146 290 G CA 1.175 46.035 45.100 -0.401 0.000 0.769 290 G HN 0.505 nan 8.290 nan 0.000 0.547 291 M N -0.321 119.363 119.600 0.140 0.000 2.254 291 M HA 0.132 4.612 4.480 -0.000 0.000 0.265 291 M C 2.262 178.552 176.300 -0.016 0.000 1.066 291 M CA 0.924 56.206 55.300 -0.029 0.000 1.123 291 M CB -0.045 32.554 32.600 -0.002 0.000 1.388 291 M HN 0.215 nan 8.290 nan 0.000 0.425 292 L N 0.915 122.136 121.223 -0.003 0.000 2.017 292 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 292 L C 2.467 179.394 176.870 0.095 0.000 1.073 292 L CA 2.300 57.151 54.840 0.019 0.000 0.745 292 L CB -1.140 40.921 42.059 0.004 0.000 0.894 292 L HN 0.328 nan 8.230 nan 0.000 0.432 293 A N -0.711 122.155 122.820 0.076 0.000 1.908 293 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 293 A C 2.305 179.934 177.584 0.076 0.000 1.181 293 A CA 2.291 54.395 52.037 0.112 0.000 0.627 293 A CB -0.602 18.524 19.000 0.210 0.000 0.818 293 A HN 0.552 nan 8.150 nan 0.000 0.445 294 M N -2.521 117.095 119.600 0.026 0.000 2.159 294 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 294 M C 2.204 178.518 176.300 0.024 0.000 1.063 294 M CA 1.701 56.993 55.300 -0.013 0.000 1.110 294 M CB -0.405 32.119 32.600 -0.128 0.000 1.374 294 M HN 0.620 nan 8.290 nan 0.000 0.411 295 Y N 1.809 122.059 120.300 -0.083 0.000 2.145 295 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 295 Y C 2.617 178.493 175.900 -0.040 0.000 1.145 295 Y CA 1.869 59.922 58.100 -0.079 0.000 1.148 295 Y CB -0.291 38.111 38.460 -0.098 0.000 0.981 295 Y HN 0.275 nan 8.280 nan 0.000 0.507 296 Q N 0.031 119.885 119.800 0.091 0.000 2.061 296 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 296 Q C 2.329 178.302 176.000 -0.046 0.000 0.984 296 Q CA 1.558 57.368 55.803 0.012 0.000 0.846 296 Q CB -0.987 27.791 28.738 0.068 0.000 0.902 296 Q HN 0.563 nan 8.270 nan 0.000 0.421 297 A N 0.701 123.511 122.820 -0.017 0.000 2.248 297 A HA 0.229 4.549 4.320 -0.000 0.000 0.210 297 A C 1.558 179.120 177.584 -0.037 0.000 1.174 297 A CA 1.101 53.129 52.037 -0.016 0.000 0.750 297 A CB -0.635 18.368 19.000 0.004 0.000 0.780 297 A HN 0.630 nan 8.150 nan 0.000 0.478 298 G N -2.793 105.954 108.800 -0.089 0.000 2.159 298 G HA2 0.145 4.105 3.960 -0.000 0.000 0.227 298 G HA3 0.145 4.105 3.960 -0.000 0.000 0.227 298 G C 0.325 175.190 174.900 -0.057 0.000 0.986 298 G CA 0.144 45.188 45.100 -0.093 0.000 0.651 298 G HN 1.577 nan 8.290 nan 0.000 0.523 299 A N 0.383 123.173 122.820 -0.050 0.000 2.354 299 A HA 0.523 4.843 4.320 -0.000 0.000 0.269 299 A C 0.380 177.997 177.584 0.055 0.000 1.109 299 A CA -0.239 51.807 52.037 0.015 0.000 0.800 299 A CB 0.394 19.386 19.000 -0.013 0.000 1.045 299 A HN 0.976 nan 8.150 nan 0.000 0.489 300 W N 3.524 124.799 121.300 -0.041 0.000 2.304 300 W HA 0.366 5.026 4.660 -0.000 0.000 0.313 300 W C -0.491 176.038 176.519 0.017 0.000 1.323 300 W CA 0.622 57.966 57.345 -0.001 0.000 1.223 300 W CB 1.096 30.553 29.460 -0.004 0.000 1.237 300 W HN 0.802 nan 8.180 nan 0.000 0.535 301 T N 4.559 118.888 114.554 -0.375 0.000 2.829 301 T HA 0.683 5.032 4.350 -0.000 0.000 0.280 301 T C -0.682 173.857 174.700 -0.269 0.000 0.999 301 T CA -0.736 61.233 62.100 -0.217 0.000 0.983 301 T CB 2.149 70.938 68.868 -0.132 0.000 0.968 301 T HN 0.331 nan 8.240 nan 0.000 0.446 302 I N 1.875 122.396 120.570 -0.081 0.000 2.509 302 I HA 0.691 4.861 4.170 -0.000 0.000 0.293 302 I C -0.112 176.013 176.117 0.013 0.000 1.020 302 I CA -1.121 60.180 61.300 0.001 0.000 1.088 302 I CB 2.071 40.140 38.000 0.114 0.000 1.267 302 I HN 0.976 nan 8.210 nan 0.000 0.430 303 A N 5.221 128.059 122.820 0.031 0.000 2.343 303 A HA 0.515 4.835 4.320 -0.000 0.000 0.316 303 A C -0.655 176.994 177.584 0.108 0.000 1.104 303 A CA -0.562 51.515 52.037 0.068 0.000 0.768 303 A CB 1.365 20.404 19.000 0.064 0.000 1.213 303 A HN 0.718 nan 8.150 nan 0.000 0.456 304 Q N 2.138 122.014 119.800 0.127 0.000 2.311 304 Q HA 0.101 4.441 4.340 -0.000 0.000 0.272 304 Q C 0.374 176.451 176.000 0.128 0.000 1.012 304 Q CA -0.442 55.428 55.803 0.111 0.000 0.891 304 Q CB 0.514 29.310 28.738 0.096 0.000 1.201 304 Q HN 0.865 nan 8.270 nan 0.000 0.391 305 N N 2.275 120.985 118.700 0.017 0.000 2.371 305 N HA -0.133 4.607 4.740 -0.000 0.000 0.243 305 N C 0.384 175.660 175.510 -0.390 0.000 1.287 305 N CA 0.343 53.322 53.050 -0.118 0.000 0.911 305 N CB 0.604 39.032 38.487 -0.098 0.000 1.142 305 N HN 0.852 nan 8.380 nan 0.000 0.451 306 E N 0.343 120.048 120.200 -0.825 0.000 2.110 306 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 306 E C 1.640 177.969 176.600 -0.451 0.000 0.988 306 E CA 1.353 57.077 56.400 -1.127 0.000 0.804 306 E CB -0.251 28.752 29.700 -1.162 0.000 0.745 306 E HN 0.732 nan 8.360 nan 0.000 0.458 307 A N 0.769 123.417 122.820 -0.287 0.000 1.877 307 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 307 A C 2.293 179.810 177.584 -0.112 0.000 1.186 307 A CA 1.975 53.918 52.037 -0.158 0.000 0.620 307 A CB -0.662 18.269 19.000 -0.115 0.000 0.822 307 A HN 0.412 nan 8.150 nan 0.000 0.443 308 S N -1.932 113.705 115.700 -0.104 0.000 2.561 308 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 308 S C 0.612 175.181 174.600 -0.051 0.000 0.977 308 S CA 0.182 58.340 58.200 -0.070 0.000 0.926 308 S CB -1.094 62.071 63.200 -0.058 0.000 0.769 308 S HN 0.423 nan 8.310 nan 0.000 0.533 309 C N 1.634 120.900 119.300 -0.057 0.000 2.527 309 C HA 0.441 4.901 4.460 -0.000 0.000 0.396 309 C C 1.944 176.943 174.990 0.016 0.000 1.289 309 C CA -0.491 58.532 59.018 0.008 0.000 2.047 309 C CB 0.723 28.517 27.740 0.090 0.000 2.568 309 C HN 0.481 nan 8.230 nan 0.000 0.573 310 V N 4.949 124.884 119.914 0.035 0.000 2.951 310 V HA 0.147 4.267 4.120 -0.000 0.000 0.255 310 V C 0.319 176.432 176.094 0.031 0.000 1.088 310 V CA 1.457 63.777 62.300 0.033 0.000 1.109 310 V CB 0.127 31.978 31.823 0.047 0.000 0.724 310 V HN 0.699 nan 8.190 nan 0.000 0.471 311 V N 0.473 120.421 119.914 0.057 0.000 2.577 311 V HA 0.367 4.486 4.120 -0.000 0.000 0.294 311 V C -0.023 176.162 176.094 0.151 0.000 1.052 311 V CA -0.434 61.910 62.300 0.073 0.000 0.891 311 V CB 1.111 32.951 31.823 0.028 0.000 1.017 311 V HN 0.239 nan 8.190 nan 0.000 0.436 312 F N 3.359 123.298 119.950 -0.018 0.000 2.797 312 F HA 0.349 4.875 4.527 -0.000 0.000 0.302 312 F C 1.724 177.515 175.800 -0.016 0.000 1.130 312 F CA 0.316 58.307 58.000 -0.016 0.000 1.387 312 F CB -0.154 38.837 39.000 -0.014 0.000 1.107 312 F HN 0.585 nan 8.300 nan 0.000 0.577 313 G N 1.304 110.065 108.800 -0.066 0.000 2.721 313 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.218 313 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.218 313 G C 1.728 176.498 174.900 -0.217 0.000 1.265 313 G CA 1.450 46.458 45.100 -0.152 0.000 0.796 313 G HN 0.355 nan 8.290 nan 0.000 0.620 314 M N 0.985 120.506 119.600 -0.132 0.000 2.073 314 M HA -0.088 4.392 4.480 -0.000 0.000 0.258 314 M C -0.024 176.186 176.300 -0.150 0.000 1.070 314 M CA 2.285 57.515 55.300 -0.117 0.000 1.103 314 M CB -0.933 31.612 32.600 -0.092 0.000 1.321 314 M HN 0.188 nan 8.290 nan 0.000 0.405 315 P HA -0.152 nan 4.420 nan 0.000 0.217 315 P C 1.253 178.347 177.300 -0.343 0.000 1.150 315 P CA 1.120 64.141 63.100 -0.131 0.000 0.832 315 P CB -0.227 31.539 31.700 0.110 0.000 0.787 316 R N 0.461 120.472 120.500 -0.816 0.000 2.080 316 R HA -0.170 4.169 4.340 -0.000 0.000 0.236 316 R C 1.952 178.028 176.300 -0.373 0.000 1.137 316 R CA 1.592 57.166 56.100 -0.875 0.000 0.943 316 R CB -0.586 29.074 30.300 -1.066 0.000 0.846 316 R HN 0.120 nan 8.270 nan 0.000 0.431 317 E N 0.212 120.243 120.200 -0.283 0.000 2.118 317 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 317 E C 1.860 178.384 176.600 -0.126 0.000 0.992 317 E CA 1.228 57.530 56.400 -0.162 0.000 0.804 317 E CB -0.195 29.435 29.700 -0.117 0.000 0.741 317 E HN 0.457 nan 8.360 nan 0.000 0.458 318 A N 1.249 123.993 122.820 -0.126 0.000 1.873 318 A HA -0.139 4.180 4.320 -0.000 0.000 0.215 318 A C 2.323 179.831 177.584 -0.126 0.000 1.186 318 A CA 1.104 53.085 52.037 -0.093 0.000 0.616 318 A CB -0.657 18.312 19.000 -0.053 0.000 0.823 318 A HN 0.151 nan 8.150 nan 0.000 0.442 319 I N 0.423 120.913 120.570 -0.133 0.000 2.286 319 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 319 I C 1.512 177.558 176.117 -0.118 0.000 1.115 319 I CA 1.125 62.352 61.300 -0.122 0.000 1.392 319 I CB -0.328 37.627 38.000 -0.075 0.000 1.065 319 I HN 0.273 nan 8.210 nan 0.000 0.418 320 N N -0.023 118.610 118.700 -0.112 0.000 2.467 320 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 320 N C 1.453 176.913 175.510 -0.083 0.000 1.106 320 N CA 0.764 53.761 53.050 -0.088 0.000 0.892 320 N CB 0.165 38.602 38.487 -0.084 0.000 0.969 320 N HN 0.410 nan 8.380 nan 0.000 0.454 321 M N -0.909 118.632 119.600 -0.097 0.000 2.371 321 M HA 0.146 4.626 4.480 -0.000 0.000 0.246 321 M C 0.545 176.774 176.300 -0.119 0.000 1.103 321 M CA 0.026 55.276 55.300 -0.085 0.000 1.010 321 M CB 0.520 33.081 32.600 -0.065 0.000 1.457 321 M HN 0.154 nan 8.290 nan 0.000 0.486 322 G N 0.715 109.415 108.800 -0.167 0.000 2.137 322 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.237 322 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.237 322 G C 0.417 175.025 174.900 -0.485 0.000 1.002 322 G CA 0.115 45.071 45.100 -0.241 0.000 0.702 322 G HN 0.602 nan 8.290 nan 0.000 0.515 323 G N -0.872 107.611 108.800 -0.528 0.000 4.547 323 G HA2 0.547 4.506 3.960 -0.000 0.000 0.301 323 G HA3 0.547 4.506 3.960 -0.000 0.000 0.301 323 G C -0.389 174.081 174.900 -0.716 0.000 1.240 323 G CA 0.248 44.820 45.100 -0.880 0.000 0.970 323 G HN 0.930 nan 8.290 nan 0.000 0.574 324 V N 1.039 120.574 119.914 -0.631 0.000 2.409 324 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 324 V C 1.123 176.995 176.094 -0.370 0.000 1.017 324 V CA -0.258 61.823 62.300 -0.366 0.000 0.841 324 V CB 1.309 33.001 31.823 -0.219 0.000 1.003 324 V HN 0.337 nan 8.190 nan 0.000 0.426 325 S N 3.170 118.628 115.700 -0.403 0.000 2.368 325 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 325 S C 0.617 174.957 174.600 -0.433 0.000 1.030 325 S CA 1.136 58.984 58.200 -0.586 0.000 0.999 325 S CB 0.116 62.312 63.200 -1.673 0.000 0.844 325 S HN 0.846 nan 8.310 nan 0.000 0.459 326 E N -0.187 119.828 120.200 -0.308 0.000 2.363 326 E HA 0.378 4.728 4.350 -0.000 0.000 0.281 326 E C -1.974 174.624 176.600 -0.004 0.000 0.953 326 E CA -0.460 55.906 56.400 -0.057 0.000 0.778 326 E CB 1.689 31.472 29.700 0.139 0.000 1.220 326 E HN -0.076 nan 8.360 nan 0.000 0.431 327 V N 3.442 123.374 119.914 0.030 0.000 2.432 327 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 327 V C -0.182 175.949 176.094 0.062 0.000 1.043 327 V CA -0.407 61.923 62.300 0.051 0.000 0.925 327 V CB 1.160 33.017 31.823 0.056 0.000 0.985 327 V HN 0.450 nan 8.190 nan 0.000 0.466 328 V N 3.410 123.364 119.914 0.067 0.000 2.823 328 V HA 0.373 4.493 4.120 -0.000 0.000 0.312 328 V C -0.359 175.759 176.094 0.041 0.000 1.072 328 V CA -0.948 61.391 62.300 0.065 0.000 0.937 328 V CB 2.345 34.225 31.823 0.095 0.000 1.013 328 V HN 0.974 nan 8.190 nan 0.000 0.430 329 D N 1.654 122.071 120.400 0.028 0.000 2.424 329 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 329 D C 1.006 177.321 176.300 0.025 0.000 1.134 329 D CA -0.219 53.787 54.000 0.010 0.000 0.881 329 D CB 1.174 41.975 40.800 0.003 0.000 1.191 329 D HN 0.417 nan 8.370 nan 0.000 0.445 330 L N 3.415 124.646 121.223 0.013 0.000 2.064 330 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 330 L C 1.930 178.835 176.870 0.058 0.000 1.077 330 L CA 1.892 56.748 54.840 0.027 0.000 0.766 330 L CB -0.651 41.396 42.059 -0.020 0.000 0.890 330 L HN 0.500 nan 8.230 nan 0.000 0.435 331 S N -1.470 114.261 115.700 0.052 0.000 2.603 331 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 331 S C 1.608 176.249 174.600 0.068 0.000 0.972 331 S CA 0.650 58.903 58.200 0.088 0.000 0.935 331 S CB -0.104 63.141 63.200 0.075 0.000 0.769 331 S HN 0.489 nan 8.310 nan 0.000 0.536 332 Q N -0.264 119.570 119.800 0.057 0.000 2.246 332 Q HA 0.297 4.637 4.340 -0.000 0.000 0.222 332 Q C 1.655 177.691 176.000 0.060 0.000 0.851 332 Q CA 0.092 55.926 55.803 0.051 0.000 0.945 332 Q CB 0.162 28.927 28.738 0.046 0.000 1.122 332 Q HN 0.309 nan 8.270 nan 0.000 0.508 333 V N -0.305 119.651 119.914 0.070 0.000 2.358 333 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 333 V C 2.094 178.230 176.094 0.070 0.000 1.047 333 V CA 1.957 64.304 62.300 0.078 0.000 1.035 333 V CB -0.660 31.213 31.823 0.083 0.000 0.658 333 V HN 0.372 nan 8.190 nan 0.000 0.452 334 S N -0.732 115.006 115.700 0.063 0.000 2.370 334 S HA -0.323 4.146 4.470 -0.000 0.000 0.226 334 S C 2.118 176.738 174.600 0.034 0.000 1.033 334 S CA 2.334 60.562 58.200 0.047 0.000 1.011 334 S CB -0.300 62.921 63.200 0.035 0.000 0.852 334 S HN 0.718 nan 8.310 nan 0.000 0.457 335 Q N -0.390 119.428 119.800 0.030 0.000 2.049 335 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 335 Q C 2.171 178.179 176.000 0.013 0.000 0.971 335 Q CA 1.151 56.964 55.803 0.016 0.000 0.833 335 Q CB -0.326 28.421 28.738 0.015 0.000 0.896 335 Q HN 0.501 nan 8.270 nan 0.000 0.434 336 Q N 0.600 120.419 119.800 0.031 0.000 2.084 336 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 336 Q C 2.268 178.285 176.000 0.028 0.000 0.978 336 Q CA 2.027 57.850 55.803 0.033 0.000 0.844 336 Q CB -0.432 28.361 28.738 0.093 0.000 0.898 336 Q HN 0.657 nan 8.270 nan 0.000 0.426 337 M N -1.346 118.289 119.600 0.058 0.000 2.229 337 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 337 M C 1.951 178.264 176.300 0.022 0.000 1.063 337 M CA 1.268 56.606 55.300 0.063 0.000 1.114 337 M CB -0.445 32.202 32.600 0.077 0.000 1.387 337 M HN 0.074 nan 8.290 nan 0.000 0.420 338 L N 1.574 122.803 121.223 0.011 0.000 2.072 338 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 338 L C 2.769 179.623 176.870 -0.027 0.000 1.079 338 L CA 2.057 56.895 54.840 -0.002 0.000 0.752 338 L CB -0.986 41.072 42.059 -0.001 0.000 0.906 338 L HN 0.366 nan 8.230 nan 0.000 0.436 339 A N -1.009 121.785 122.820 -0.044 0.000 1.930 339 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 339 A C 2.193 179.700 177.584 -0.129 0.000 1.175 339 A CA 1.309 53.300 52.037 -0.077 0.000 0.627 339 A CB -0.384 18.570 19.000 -0.078 0.000 0.815 339 A HN 0.305 nan 8.150 nan 0.000 0.443 340 K N -0.530 119.765 120.400 -0.176 0.000 2.103 340 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 340 K C 1.674 178.188 176.600 -0.144 0.000 1.052 340 K CA 0.941 57.059 56.287 -0.281 0.000 0.945 340 K CB -0.689 31.504 32.500 -0.511 0.000 0.722 340 K HN 0.502 nan 8.250 nan 0.000 0.443 341 I N 0.961 121.493 120.570 -0.063 0.000 2.614 341 I HA -0.153 4.017 4.170 -0.000 0.000 0.258 341 I C 1.510 177.614 176.117 -0.021 0.000 1.189 341 I CA 1.113 62.403 61.300 -0.016 0.000 1.462 341 I CB 0.095 38.103 38.000 0.013 0.000 1.092 341 I HN -0.064 nan 8.210 nan 0.000 0.442 342 S N 0.552 116.229 115.700 -0.038 0.000 2.478 342 S HA 0.331 4.801 4.470 -0.000 0.000 0.222 342 S C 1.132 175.706 174.600 -0.043 0.000 1.008 342 S CA 0.322 58.504 58.200 -0.032 0.000 0.928 342 S CB -0.313 62.868 63.200 -0.032 0.000 0.781 342 S HN 0.503 nan 8.310 nan 0.000 0.518 343 A N 1.197 123.975 122.820 -0.070 0.000 2.520 343 A HA 0.499 4.819 4.320 -0.000 0.000 0.245 343 A C 1.541 179.093 177.584 -0.053 0.000 1.072 343 A CA 0.484 52.476 52.037 -0.076 0.000 0.761 343 A CB -0.836 18.090 19.000 -0.124 0.000 1.004 343 A HN 0.674 nan 8.150 nan 0.000 0.499 344 G N 0.472 109.247 108.800 -0.042 0.000 4.430 344 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.332 344 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.332 344 G C 0.631 175.521 174.900 -0.017 0.000 1.338 344 G CA 1.301 46.385 45.100 -0.027 0.000 1.024 344 G HN 1.887 nan 8.290 nan 0.000 0.750 345 Q N -1.852 117.940 119.800 -0.012 0.000 0.581 345 Q HA 0.042 4.382 4.340 -0.000 0.000 0.257 345 Q C 0.311 176.312 176.000 0.002 0.000 1.086 345 Q CA 1.004 56.806 55.803 -0.002 0.000 0.461 345 Q CB -1.416 27.321 28.738 -0.001 0.000 5.200 345 Q HN 2.372 nan 8.270 nan 0.000 0.315 346 A N 1.125 123.949 122.820 0.007 0.000 2.457 346 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 346 A C -0.258 177.327 177.584 0.002 0.000 1.288 346 A CA 0.388 52.429 52.037 0.007 0.000 0.956 346 A CB -0.369 18.637 19.000 0.010 0.000 1.135 346 A HN 0.401 nan 8.150 nan 0.000 0.535 347 I N 0.000 120.570 120.570 0.001 0.000 2.984 347 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 347 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 347 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 347 I HN 0.000 nan 8.210 nan 0.000 0.494