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 2afi_1_P DATA FIRST_RESID 6 DATA SEQUENCE AIYGKGGIGK STTTQNLVAA LAEMGKKVMI VGCDPKADST RLILHSKAQN DATA SEQUENCE TIMEMAAEAG TVEDLELEDV LKAGYGGVKC VESGGPEPGV GCAGRGVITA DATA SEQUENCE INFLEEEGAY EDDLDFVFYD VLGDVVCGGF AMPIRENKAQ EIYIVCSGEM DATA SEQUENCE MAMYAANNIS KGIVKYANSG SVRLGGLICN SRNTDREDEL IIALANKLGT DATA SEQUENCE QMIHFVPRDN VVQRAEIRRM TVIEYDPKAK QADEYRALAR KVVDNKLLVI DATA SEQUENCE PNPITMDELE ELLMEFG 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.910 177.584 0.543 0.000 1.274 6 A CA 0.000 52.352 52.037 0.525 0.000 0.836 6 A CB 0.000 19.336 19.000 0.560 0.000 0.831 7 I N 0.087 120.943 120.570 0.476 0.000 2.509 7 I HA 0.598 4.768 4.170 -0.000 0.000 0.293 7 I C -1.250 175.059 176.117 0.321 0.000 1.020 7 I CA -0.559 60.992 61.300 0.417 0.000 1.088 7 I CB 1.111 39.294 38.000 0.305 0.000 1.267 7 I HN 0.650 nan 8.210 nan 0.000 0.430 8 Y N 2.451 122.843 120.300 0.152 0.000 2.499 8 Y HA 0.804 5.354 4.550 -0.000 0.000 0.347 8 Y C 0.578 176.523 175.900 0.075 0.000 0.987 8 Y CA -0.485 57.675 58.100 0.100 0.000 1.044 8 Y CB 2.613 41.120 38.460 0.078 0.000 1.245 8 Y HN 0.759 nan 8.280 nan 0.000 0.461 9 G N 1.717 110.626 108.800 0.182 0.000 2.451 9 G HA2 0.284 4.244 3.960 -0.000 0.000 0.292 9 G HA3 0.284 4.244 3.960 -0.000 0.000 0.292 9 G C -2.044 172.895 174.900 0.065 0.000 1.427 9 G CA -1.251 43.920 45.100 0.117 0.000 0.792 9 G HN 0.510 nan 8.290 nan 0.000 0.498 10 K N 0.217 120.651 120.400 0.058 0.000 2.326 10 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 10 K C 0.882 177.494 176.600 0.020 0.000 1.018 10 K CA 0.154 56.465 56.287 0.039 0.000 0.962 10 K CB 0.532 33.064 32.500 0.053 0.000 0.953 10 K HN 0.797 nan 8.250 nan 0.000 0.475 11 G N 1.126 109.926 108.800 0.001 0.000 2.491 11 G HA2 0.313 4.273 3.960 -0.000 0.000 0.238 11 G HA3 0.313 4.273 3.960 -0.000 0.000 0.238 11 G C 0.805 175.706 174.900 0.003 0.000 1.277 11 G CA 0.091 45.188 45.100 -0.005 0.000 0.851 11 G HN 1.046 nan 8.290 nan 0.000 0.573 12 G N 0.681 109.482 108.800 0.001 0.000 2.184 12 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 12 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 12 G C 1.102 176.006 174.900 0.007 0.000 0.975 12 G CA 0.893 45.994 45.100 0.002 0.000 0.642 12 G HN 1.627 nan 8.290 nan 0.000 0.536 13 I N -2.636 117.942 120.570 0.014 0.000 3.793 13 I HA 0.542 4.712 4.170 -0.000 0.000 0.315 13 I C 1.562 177.690 176.117 0.018 0.000 1.275 13 I CA 0.667 61.979 61.300 0.019 0.000 1.214 13 I CB 0.195 38.215 38.000 0.032 0.000 1.018 13 I HN 1.161 nan 8.210 nan 0.000 0.439 14 G N 2.186 110.994 108.800 0.013 0.000 2.141 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.195 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.195 14 G C 0.598 175.506 174.900 0.014 0.000 1.012 14 G CA 0.285 45.392 45.100 0.012 0.000 0.696 14 G HN 0.497 nan 8.290 nan 0.000 0.508 15 K N 0.198 120.609 120.400 0.018 0.000 2.057 15 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 15 K C 2.610 179.206 176.600 -0.007 0.000 1.049 15 K CA 1.571 57.874 56.287 0.026 0.000 0.931 15 K CB -0.246 32.275 32.500 0.034 0.000 0.714 15 K HN 0.260 nan 8.250 nan 0.000 0.440 16 S N 0.206 115.892 115.700 -0.023 0.000 2.368 16 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 16 S C 1.986 176.527 174.600 -0.099 0.000 1.029 16 S CA 1.505 59.673 58.200 -0.053 0.000 0.988 16 S CB -0.207 62.967 63.200 -0.043 0.000 0.838 16 S HN 0.323 nan 8.310 nan 0.000 0.462 17 T N 1.084 115.584 114.554 -0.089 0.000 2.777 17 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 17 T C 1.979 176.547 174.700 -0.219 0.000 1.040 17 T CA 1.658 63.677 62.100 -0.136 0.000 1.141 17 T CB -0.592 68.233 68.868 -0.071 0.000 0.868 17 T HN 0.388 nan 8.240 nan 0.000 0.444 18 T N 1.684 116.174 114.554 -0.106 0.000 2.777 18 T HA -0.086 4.263 4.350 -0.000 0.000 0.266 18 T C 2.294 176.870 174.700 -0.207 0.000 1.040 18 T CA 1.517 63.577 62.100 -0.067 0.000 1.141 18 T CB -0.589 68.323 68.868 0.073 0.000 0.868 18 T HN 0.382 nan 8.240 nan 0.000 0.444 19 T N 2.108 116.546 114.554 -0.193 0.000 2.746 19 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 19 T C 2.140 176.597 174.700 -0.405 0.000 1.039 19 T CA 1.196 63.108 62.100 -0.313 0.000 1.142 19 T CB -0.261 68.494 68.868 -0.188 0.000 0.866 19 T HN 0.435 nan 8.240 nan 0.000 0.444 20 Q N 0.713 120.325 119.800 -0.313 0.000 2.079 20 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 20 Q C 2.202 177.989 176.000 -0.355 0.000 0.974 20 Q CA 1.409 57.033 55.803 -0.300 0.000 0.840 20 Q CB -0.196 28.400 28.738 -0.236 0.000 0.898 20 Q HN 0.611 nan 8.270 nan 0.000 0.430 21 N N 0.193 118.584 118.700 -0.514 0.000 2.309 21 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 21 N C 1.523 176.768 175.510 -0.442 0.000 1.018 21 N CA 0.477 53.145 53.050 -0.638 0.000 0.876 21 N CB -0.007 37.607 38.487 -1.455 0.000 0.972 21 N HN 0.116 nan 8.380 nan 0.000 0.434 22 L N 0.576 121.551 121.223 -0.414 0.000 2.056 22 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 22 L C 1.684 178.365 176.870 -0.314 0.000 1.078 22 L CA 1.466 56.114 54.840 -0.320 0.000 0.749 22 L CB -0.620 41.176 42.059 -0.438 0.000 0.901 22 L HN -0.050 nan 8.230 nan 0.000 0.433 23 V N 0.564 120.265 119.914 -0.354 0.000 2.358 23 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 23 V C 2.918 178.954 176.094 -0.096 0.000 1.047 23 V CA 1.503 63.666 62.300 -0.228 0.000 1.035 23 V CB -1.513 30.183 31.823 -0.210 0.000 0.658 23 V HN 0.620 nan 8.190 nan 0.000 0.452 24 A N 0.189 122.964 122.820 -0.074 0.000 1.908 24 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 24 A C 2.416 180.044 177.584 0.072 0.000 1.181 24 A CA 2.204 54.291 52.037 0.084 0.000 0.627 24 A CB -0.784 18.215 19.000 -0.001 0.000 0.818 24 A HN 0.569 nan 8.150 nan 0.000 0.445 25 A N -0.381 122.427 122.820 -0.019 0.000 1.930 25 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 25 A C 2.153 179.712 177.584 -0.042 0.000 1.175 25 A CA 1.361 53.388 52.037 -0.017 0.000 0.627 25 A CB -0.531 18.448 19.000 -0.036 0.000 0.815 25 A HN 0.472 nan 8.150 nan 0.000 0.443 26 L N -0.901 120.274 121.223 -0.081 0.000 2.056 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 26 L C 3.086 179.931 176.870 -0.041 0.000 1.078 26 L CA 1.105 55.887 54.840 -0.097 0.000 0.749 26 L CB -0.645 41.328 42.059 -0.143 0.000 0.901 26 L HN 0.439 nan 8.230 nan 0.000 0.433 27 A N -0.411 122.390 122.820 -0.031 0.000 1.898 27 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 27 A C 2.253 179.796 177.584 -0.069 0.000 1.181 27 A CA 1.459 53.463 52.037 -0.056 0.000 0.620 27 A CB -0.434 18.508 19.000 -0.097 0.000 0.819 27 A HN 0.394 nan 8.150 nan 0.000 0.442 28 E N -0.543 119.641 120.200 -0.028 0.000 2.077 28 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 28 E C 2.056 178.648 176.600 -0.013 0.000 0.989 28 E CA 1.439 57.834 56.400 -0.008 0.000 0.800 28 E CB -0.188 29.543 29.700 0.051 0.000 0.746 28 E HN 0.670 nan 8.360 nan 0.000 0.452 29 M N -1.472 118.121 119.600 -0.012 0.000 2.296 29 M HA -0.026 4.454 4.480 -0.000 0.000 0.265 29 M C 1.473 177.771 176.300 -0.003 0.000 1.064 29 M CA 1.372 56.668 55.300 -0.008 0.000 1.109 29 M CB 0.394 32.987 32.600 -0.012 0.000 1.396 29 M HN 0.343 nan 8.290 nan 0.000 0.430 30 G N 0.292 109.086 108.800 -0.009 0.000 2.164 30 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.154 30 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.154 30 G C -0.136 174.779 174.900 0.024 0.000 1.014 30 G CA -0.560 44.539 45.100 -0.003 0.000 0.683 30 G HN 0.198 nan 8.290 nan 0.000 0.500 31 K N 1.243 121.670 120.400 0.045 0.000 2.249 31 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 31 K C 0.595 177.257 176.600 0.103 0.000 1.033 31 K CA -0.204 56.154 56.287 0.118 0.000 0.946 31 K CB 0.981 33.584 32.500 0.173 0.000 1.005 31 K HN 0.334 nan 8.250 nan 0.000 0.469 32 K N 1.725 122.191 120.400 0.109 0.000 2.322 32 K HA 0.255 4.575 4.320 -0.000 0.000 0.283 32 K C -0.270 176.403 176.600 0.121 0.000 1.042 32 K CA -0.386 55.945 56.287 0.072 0.000 0.958 32 K CB 0.841 33.366 32.500 0.042 0.000 0.984 32 K HN 0.170 nan 8.250 nan 0.000 0.473 33 V N 3.902 123.869 119.914 0.089 0.000 2.841 33 V HA 0.389 4.509 4.120 -0.000 0.000 0.310 33 V C -0.695 175.437 176.094 0.063 0.000 1.090 33 V CA -0.929 61.447 62.300 0.128 0.000 0.930 33 V CB 1.985 33.904 31.823 0.161 0.000 1.014 33 V HN 0.778 nan 8.190 nan 0.000 0.425 34 M N 4.837 124.473 119.600 0.060 0.000 2.243 34 M HA 0.666 5.146 4.480 -0.000 0.000 0.324 34 M C -1.552 174.744 176.300 -0.006 0.000 1.031 34 M CA -0.442 54.851 55.300 -0.012 0.000 0.949 34 M CB 1.403 33.950 32.600 -0.089 0.000 1.615 34 M HN 0.577 nan 8.290 nan 0.000 0.430 35 I N 5.040 125.597 120.570 -0.020 0.000 2.406 35 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 35 I C -1.034 175.065 176.117 -0.029 0.000 0.999 35 I CA -0.970 60.319 61.300 -0.017 0.000 1.124 35 I CB 1.738 39.732 38.000 -0.010 0.000 1.289 35 I HN 0.303 nan 8.210 nan 0.000 0.441 36 V N 4.591 124.483 119.914 -0.035 0.000 2.487 36 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 36 V C 0.412 176.572 176.094 0.110 0.000 1.028 36 V CA -0.550 61.782 62.300 0.054 0.000 0.860 36 V CB 1.827 33.734 31.823 0.139 0.000 0.991 36 V HN 0.900 nan 8.190 nan 0.000 0.427 37 G N 1.920 110.775 108.800 0.092 0.000 2.322 37 G HA2 0.422 4.382 3.960 -0.000 0.000 0.309 37 G HA3 0.422 4.382 3.960 -0.000 0.000 0.309 37 G C 0.409 175.373 174.900 0.106 0.000 1.121 37 G CA -0.255 44.898 45.100 0.088 0.000 0.886 37 G HN 0.867 nan 8.290 nan 0.000 0.447 38 C N 1.460 120.829 119.300 0.116 0.000 2.906 38 C HA 0.199 4.659 4.460 -0.000 0.000 0.274 38 C C 0.853 175.915 174.990 0.120 0.000 1.257 38 C CA -0.818 58.260 59.018 0.101 0.000 1.695 38 C CB -0.756 27.036 27.740 0.086 0.000 1.958 38 C HN 0.671 nan 8.230 nan 0.000 0.619 39 D N 1.429 121.882 120.400 0.089 0.000 2.302 39 D HA 0.127 4.767 4.640 -0.000 0.000 0.248 39 D C -1.721 174.632 176.300 0.089 0.000 1.094 39 D CA -1.106 52.947 54.000 0.088 0.000 0.897 39 D CB 1.705 42.523 40.800 0.029 0.000 1.200 39 D HN 0.024 nan 8.370 nan 0.000 0.429 40 P HA -0.051 nan 4.420 nan 0.000 0.225 40 P C 1.048 178.374 177.300 0.044 0.000 1.148 40 P CA 0.861 64.013 63.100 0.086 0.000 0.779 40 P CB 0.404 32.172 31.700 0.114 0.000 0.780 41 K N -0.529 119.890 120.400 0.031 0.000 2.057 41 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 41 K C 1.123 177.728 176.600 0.009 0.000 1.050 41 K CA 1.085 57.380 56.287 0.014 0.000 0.935 41 K CB -0.412 32.091 32.500 0.004 0.000 0.715 41 K HN -0.028 nan 8.250 nan 0.000 0.439 42 A N 2.288 125.114 122.820 0.010 0.000 2.925 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.265 42 A C 0.612 178.192 177.584 -0.007 0.000 1.419 42 A CA 1.500 53.540 52.037 0.004 0.000 0.807 42 A CB -2.296 16.706 19.000 0.004 0.000 1.043 42 A HN 0.713 nan 8.150 nan 0.000 0.600 43 D N -1.147 119.246 120.400 -0.012 0.000 2.369 43 D HA 0.195 4.835 4.640 -0.000 0.000 0.211 43 D C 1.460 177.741 176.300 -0.032 0.000 1.077 43 D CA 0.854 54.841 54.000 -0.022 0.000 0.842 43 D CB -0.195 40.593 40.800 -0.021 0.000 0.947 43 D HN 0.509 nan 8.370 nan 0.000 0.509 44 S N -0.001 115.684 115.700 -0.025 0.000 2.368 44 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 44 S C 1.994 176.565 174.600 -0.048 0.000 1.029 44 S CA 1.469 59.650 58.200 -0.032 0.000 0.988 44 S CB -1.136 62.059 63.200 -0.010 0.000 0.838 44 S HN 0.490 nan 8.310 nan 0.000 0.462 45 T N -0.909 113.621 114.554 -0.041 0.000 3.107 45 T HA 0.320 4.670 4.350 -0.000 0.000 0.249 45 T C 1.396 176.054 174.700 -0.071 0.000 1.096 45 T CA -0.184 61.885 62.100 -0.052 0.000 1.012 45 T CB -0.004 68.845 68.868 -0.033 0.000 0.977 45 T HN 0.289 nan 8.240 nan 0.000 0.527 46 R N 0.776 121.236 120.500 -0.068 0.000 2.075 46 R HA 0.148 4.488 4.340 -0.000 0.000 0.232 46 R C 2.118 178.356 176.300 -0.104 0.000 1.126 46 R CA 1.057 57.114 56.100 -0.071 0.000 0.963 46 R CB -0.447 29.822 30.300 -0.051 0.000 0.858 46 R HN 0.405 nan 8.270 nan 0.000 0.435 47 L N 0.351 121.499 121.223 -0.125 0.000 2.056 47 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 47 L C 2.332 179.029 176.870 -0.288 0.000 1.078 47 L CA 0.857 55.603 54.840 -0.155 0.000 0.749 47 L CB -0.465 41.504 42.059 -0.150 0.000 0.901 47 L HN 0.228 nan 8.230 nan 0.000 0.433 48 I N 0.039 120.444 120.570 -0.275 0.000 2.252 48 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 48 I C 2.529 178.334 176.117 -0.520 0.000 1.102 48 I CA 1.578 62.684 61.300 -0.324 0.000 1.385 48 I CB -0.730 37.190 38.000 -0.133 0.000 1.064 48 I HN 0.284 nan 8.210 nan 0.000 0.414 49 L N -0.108 120.921 121.223 -0.323 0.000 2.201 49 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 49 L C 0.656 177.454 176.870 -0.119 0.000 1.105 49 L CA 0.787 55.508 54.840 -0.198 0.000 0.775 49 L CB -0.490 41.520 42.059 -0.082 0.000 0.913 49 L HN 0.372 nan 8.230 nan 0.000 0.440 50 H N -0.540 118.518 119.070 -0.021 0.000 2.839 50 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 50 H C 0.225 175.541 175.328 -0.019 0.000 1.224 50 H CA 0.667 56.699 56.048 -0.025 0.000 1.144 50 H CB -2.221 27.533 29.762 -0.014 0.000 1.372 50 H HN 0.458 nan 8.280 nan 0.000 0.408 51 S N -1.438 114.299 115.700 0.061 0.000 2.536 51 S HA 0.542 5.011 4.470 -0.000 0.000 0.298 51 S C 1.122 175.728 174.600 0.011 0.000 1.083 51 S CA -0.746 57.473 58.200 0.032 0.000 0.995 51 S CB 3.520 66.730 63.200 0.016 0.000 1.058 51 S HN 0.202 nan 8.310 nan 0.000 0.488 52 K N 1.266 121.670 120.400 0.006 0.000 2.057 52 K HA 0.148 4.468 4.320 -0.000 0.000 0.207 52 K C 0.538 177.134 176.600 -0.008 0.000 1.049 52 K CA 1.495 57.780 56.287 -0.003 0.000 0.931 52 K CB -0.189 32.308 32.500 -0.004 0.000 0.714 52 K HN 0.879 nan 8.250 nan 0.000 0.440 53 A N -0.043 122.774 122.820 -0.006 0.000 2.539 53 A HA 0.405 4.725 4.320 -0.000 0.000 0.296 53 A C -1.619 175.961 177.584 -0.008 0.000 1.073 53 A CA -0.737 51.295 52.037 -0.008 0.000 0.700 53 A CB 1.451 20.447 19.000 -0.007 0.000 1.296 53 A HN 0.242 nan 8.150 nan 0.000 0.405 54 Q N 0.936 120.730 119.800 -0.010 0.000 2.282 54 Q HA 0.380 4.720 4.340 -0.000 0.000 0.260 54 Q C -0.828 175.167 176.000 -0.009 0.000 0.964 54 Q CA -0.423 55.374 55.803 -0.009 0.000 0.880 54 Q CB 0.915 29.646 28.738 -0.011 0.000 1.286 54 Q HN 0.803 nan 8.270 nan 0.000 0.445 55 N N 2.063 120.757 118.700 -0.009 0.000 2.430 55 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 55 N C -0.476 175.022 175.510 -0.019 0.000 1.100 55 N CA -0.129 52.913 53.050 -0.014 0.000 0.961 55 N CB 0.933 39.411 38.487 -0.014 0.000 1.075 55 N HN 0.661 nan 8.380 nan 0.000 0.478 56 T N 0.003 114.542 114.554 -0.024 0.000 2.849 56 T HA 0.261 4.611 4.350 -0.000 0.000 0.284 56 T C 1.637 176.300 174.700 -0.061 0.000 1.004 56 T CA -0.669 61.412 62.100 -0.031 0.000 1.021 56 T CB 0.709 69.563 68.868 -0.023 0.000 1.013 56 T HN 0.306 nan 8.240 nan 0.000 0.527 57 I N 0.603 121.128 120.570 -0.077 0.000 2.226 57 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 57 I C 2.540 178.570 176.117 -0.144 0.000 1.100 57 I CA 1.301 62.509 61.300 -0.153 0.000 1.374 57 I CB -0.380 37.527 38.000 -0.155 0.000 1.057 57 I HN 0.606 nan 8.210 nan 0.000 0.413 58 M N 0.159 119.704 119.600 -0.091 0.000 2.132 58 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 58 M C 2.147 178.409 176.300 -0.064 0.000 1.065 58 M CA 1.716 56.971 55.300 -0.075 0.000 1.122 58 M CB -1.152 31.419 32.600 -0.050 0.000 1.365 58 M HN 0.256 nan 8.290 nan 0.000 0.411 59 E N -0.254 119.915 120.200 -0.051 0.000 2.072 59 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 59 E C 2.117 178.689 176.600 -0.048 0.000 0.985 59 E CA 1.045 57.421 56.400 -0.040 0.000 0.801 59 E CB -0.148 29.534 29.700 -0.030 0.000 0.750 59 E HN 0.434 nan 8.360 nan 0.000 0.452 60 M N 0.445 120.007 119.600 -0.062 0.000 2.132 60 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 60 M C 2.429 178.681 176.300 -0.080 0.000 1.065 60 M CA 1.363 56.623 55.300 -0.067 0.000 1.122 60 M CB -0.121 32.431 32.600 -0.081 0.000 1.365 60 M HN 0.140 nan 8.290 nan 0.000 0.411 61 A N 0.046 122.800 122.820 -0.110 0.000 1.933 61 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 61 A C 2.262 179.804 177.584 -0.069 0.000 1.175 61 A CA 1.786 53.754 52.037 -0.114 0.000 0.628 61 A CB -0.904 18.005 19.000 -0.151 0.000 0.814 61 A HN 0.537 nan 8.150 nan 0.000 0.444 62 A N -0.403 122.383 122.820 -0.056 0.000 1.908 62 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 62 A C 1.933 179.499 177.584 -0.029 0.000 1.181 62 A CA 2.072 54.086 52.037 -0.038 0.000 0.627 62 A CB -0.471 18.510 19.000 -0.032 0.000 0.818 62 A HN 0.444 nan 8.150 nan 0.000 0.445 63 E N -0.241 119.943 120.200 -0.028 0.000 2.204 63 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 63 E C 2.106 178.695 176.600 -0.018 0.000 0.989 63 E CA 1.018 57.406 56.400 -0.020 0.000 0.824 63 E CB -0.402 29.287 29.700 -0.017 0.000 0.756 63 E HN 0.548 nan 8.360 nan 0.000 0.477 64 A N -0.233 122.574 122.820 -0.022 0.000 1.877 64 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 64 A C 2.167 179.744 177.584 -0.011 0.000 1.186 64 A CA 1.712 53.739 52.037 -0.016 0.000 0.620 64 A CB -0.677 18.311 19.000 -0.019 0.000 0.822 64 A HN 0.316 nan 8.150 nan 0.000 0.443 65 G N -0.928 107.864 108.800 -0.013 0.000 3.393 65 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 65 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 65 G C 0.295 175.180 174.900 -0.025 0.000 1.097 65 G CA 0.493 45.579 45.100 -0.023 0.000 0.780 65 G HN 0.392 nan 8.290 nan 0.000 0.540 66 T N 1.024 115.569 114.554 -0.014 0.000 2.919 66 T HA 0.393 4.743 4.350 -0.000 0.000 0.302 66 T C 0.547 175.243 174.700 -0.007 0.000 1.031 66 T CA -0.432 61.665 62.100 -0.005 0.000 1.127 66 T CB 2.494 71.367 68.868 0.008 0.000 0.952 66 T HN -0.076 nan 8.240 nan 0.000 0.540 67 V N 2.142 122.058 119.914 0.004 0.000 3.083 67 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 67 V C 1.434 177.602 176.094 0.123 0.000 1.077 67 V CA -0.430 61.882 62.300 0.020 0.000 1.073 67 V CB 0.716 32.554 31.823 0.024 0.000 1.081 67 V HN 1.138 nan 8.190 nan 0.000 0.474 68 E N -0.032 120.343 120.200 0.291 0.000 3.370 68 E HA -0.275 4.075 4.350 -0.000 0.000 0.291 68 E C 0.507 177.213 176.600 0.177 0.000 0.916 68 E CA 1.028 57.609 56.400 0.301 0.000 0.981 68 E CB -0.342 29.456 29.700 0.164 0.000 1.498 68 E HN 0.869 nan 8.360 nan 0.000 0.452 69 D N -0.449 120.034 120.400 0.139 0.000 2.469 69 D HA 0.146 4.786 4.640 -0.000 0.000 0.213 69 D C -0.715 175.634 176.300 0.082 0.000 1.135 69 D CA -0.139 53.909 54.000 0.080 0.000 0.834 69 D CB 0.438 41.264 40.800 0.043 0.000 1.009 69 D HN 0.078 nan 8.370 nan 0.000 0.507 70 L N 1.821 123.125 121.223 0.136 0.000 2.272 70 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 70 L C 0.158 177.182 176.870 0.255 0.000 1.032 70 L CA -0.442 54.459 54.840 0.102 0.000 0.810 70 L CB 1.497 43.488 42.059 -0.113 0.000 1.205 70 L HN -0.164 nan 8.230 nan 0.000 0.422 71 E N 2.172 122.465 120.200 0.155 0.000 2.373 71 E HA -0.001 4.349 4.350 -0.000 0.000 0.267 71 E C 0.663 177.386 176.600 0.205 0.000 1.032 71 E CA -0.251 56.239 56.400 0.151 0.000 0.889 71 E CB 1.258 31.004 29.700 0.077 0.000 0.984 71 E HN 0.560 nan 8.360 nan 0.000 0.425 72 L N 4.203 125.536 121.223 0.183 0.000 2.141 72 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 72 L C 1.426 178.357 176.870 0.100 0.000 1.094 72 L CA 1.844 56.786 54.840 0.170 0.000 0.763 72 L CB -0.145 41.929 42.059 0.024 0.000 0.908 72 L HN 0.512 nan 8.230 nan 0.000 0.437 73 E N 0.036 120.273 120.200 0.062 0.000 2.072 73 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 73 E C 1.783 178.408 176.600 0.041 0.000 0.985 73 E CA 1.579 58.002 56.400 0.037 0.000 0.801 73 E CB -0.333 29.381 29.700 0.024 0.000 0.750 73 E HN 0.578 nan 8.360 nan 0.000 0.452 74 D N -0.274 120.155 120.400 0.049 0.000 2.117 74 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 74 D C 1.840 178.160 176.300 0.033 0.000 0.982 74 D CA 0.933 54.954 54.000 0.034 0.000 0.828 74 D CB -0.075 40.744 40.800 0.030 0.000 0.967 74 D HN -0.011 nan 8.370 nan 0.000 0.464 75 V N 0.245 120.195 119.914 0.060 0.000 2.358 75 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 75 V C 0.916 177.042 176.094 0.054 0.000 1.047 75 V CA 0.742 63.072 62.300 0.051 0.000 1.035 75 V CB -0.251 31.636 31.823 0.107 0.000 0.658 75 V HN 0.128 nan 8.190 nan 0.000 0.452 76 L N 1.662 122.925 121.223 0.066 0.000 2.280 76 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 76 L C -0.401 176.479 176.870 0.018 0.000 1.023 76 L CA 0.003 54.865 54.840 0.036 0.000 0.819 76 L CB 0.799 42.876 42.059 0.029 0.000 1.212 76 L HN -0.019 nan 8.230 nan 0.000 0.420 77 K N 4.784 125.189 120.400 0.009 0.000 2.323 77 K HA 0.623 4.943 4.320 -0.000 0.000 0.259 77 K C -0.615 175.984 176.600 -0.002 0.000 0.947 77 K CA -0.574 55.717 56.287 0.006 0.000 0.819 77 K CB 1.954 34.459 32.500 0.008 0.000 1.109 77 K HN 0.627 nan 8.250 nan 0.000 0.429 78 A N 2.577 125.395 122.820 -0.002 0.000 2.409 78 A HA 0.516 4.836 4.320 -0.000 0.000 0.262 78 A C 0.754 178.338 177.584 -0.001 0.000 1.113 78 A CA 0.154 52.186 52.037 -0.008 0.000 0.790 78 A CB 0.231 19.224 19.000 -0.012 0.000 1.046 78 A HN 0.760 nan 8.150 nan 0.000 0.496 79 G N 0.163 108.959 108.800 -0.006 0.000 2.531 79 G HA2 0.402 4.362 3.960 -0.000 0.000 0.253 79 G HA3 0.402 4.362 3.960 -0.000 0.000 0.253 79 G C -0.083 174.840 174.900 0.038 0.000 1.439 79 G CA -0.510 44.592 45.100 0.003 0.000 1.056 79 G HN 0.872 nan 8.290 nan 0.000 0.555 80 Y N -0.114 120.142 120.300 -0.073 0.000 2.497 80 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 80 Y C 1.319 177.203 175.900 -0.027 0.000 1.199 80 Y CA 0.917 59.001 58.100 -0.027 0.000 1.425 80 Y CB 0.779 39.213 38.460 -0.043 0.000 1.291 80 Y HN 1.171 nan 8.280 nan 0.000 0.562 81 G N 2.752 111.127 108.800 -0.709 0.000 2.184 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 81 G C 1.023 175.778 174.900 -0.241 0.000 0.975 81 G CA 0.652 45.398 45.100 -0.590 0.000 0.642 81 G HN 2.188 nan 8.290 nan 0.000 0.536 82 G N -1.967 106.741 108.800 -0.154 0.000 2.148 82 G HA2 0.058 4.018 3.960 -0.000 0.000 0.254 82 G HA3 0.058 4.018 3.960 -0.000 0.000 0.254 82 G C 1.073 175.941 174.900 -0.054 0.000 0.981 82 G CA 1.470 46.523 45.100 -0.078 0.000 0.670 82 G HN 2.359 nan 8.290 nan 0.000 0.528 83 V N -1.793 118.090 119.914 -0.052 0.000 2.637 83 V HA 0.626 4.746 4.120 -0.000 0.000 0.296 83 V C 0.542 176.624 176.094 -0.021 0.000 1.046 83 V CA -1.224 61.061 62.300 -0.025 0.000 1.066 83 V CB 1.206 33.022 31.823 -0.011 0.000 0.968 83 V HN 0.202 nan 8.190 nan 0.000 0.483 84 K N 3.987 124.374 120.400 -0.022 0.000 2.322 84 K HA 0.432 4.752 4.320 -0.000 0.000 0.283 84 K C -0.593 175.991 176.600 -0.027 0.000 1.042 84 K CA 0.019 56.288 56.287 -0.030 0.000 0.958 84 K CB 0.863 33.332 32.500 -0.051 0.000 0.984 84 K HN 0.920 nan 8.250 nan 0.000 0.473 85 C N 2.302 121.589 119.300 -0.022 0.000 2.396 85 C HA 0.610 5.070 4.460 -0.000 0.000 0.321 85 C C -0.068 174.918 174.990 -0.006 0.000 1.233 85 C CA -1.037 57.970 59.018 -0.018 0.000 1.440 85 C CB 1.395 29.119 27.740 -0.026 0.000 2.110 85 C HN 0.615 nan 8.230 nan 0.000 0.473 86 V N 2.897 122.813 119.914 0.004 0.000 2.971 86 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 86 V C -1.482 174.630 176.094 0.029 0.000 1.130 86 V CA -0.149 62.165 62.300 0.022 0.000 0.964 86 V CB 2.222 34.071 31.823 0.043 0.000 1.029 86 V HN 0.861 nan 8.190 nan 0.000 0.427 87 E N 2.798 123.012 120.200 0.023 0.000 2.165 87 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 87 E C 0.425 177.037 176.600 0.021 0.000 0.889 87 E CA -0.240 56.173 56.400 0.023 0.000 0.756 87 E CB 2.112 31.816 29.700 0.007 0.000 1.131 87 E HN 0.732 nan 8.360 nan 0.000 0.411 88 S N 1.749 117.473 115.700 0.039 0.000 2.368 88 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 88 S C 1.153 175.752 174.600 -0.002 0.000 1.029 88 S CA 0.754 58.970 58.200 0.027 0.000 0.988 88 S CB -0.273 62.952 63.200 0.042 0.000 0.838 88 S HN 0.868 nan 8.310 nan 0.000 0.462 89 G N 0.604 109.410 108.800 0.009 0.000 2.601 89 G HA2 0.166 4.126 3.960 -0.000 0.000 0.261 89 G HA3 0.166 4.126 3.960 -0.000 0.000 0.261 89 G C 0.044 174.941 174.900 -0.004 0.000 1.289 89 G CA -0.226 44.876 45.100 0.003 0.000 0.920 89 G HN 1.316 nan 8.290 nan 0.000 0.571 90 G N -1.651 107.144 108.800 -0.008 0.000 2.428 90 G HA2 0.809 4.769 3.960 -0.000 0.000 0.304 90 G HA3 0.809 4.769 3.960 -0.000 0.000 0.304 90 G C -3.011 171.883 174.900 -0.010 0.000 1.303 90 G CA 0.438 45.529 45.100 -0.015 0.000 0.825 90 G HN 1.120 nan 8.290 nan 0.000 0.484 91 P HA 0.286 nan 4.420 nan 0.000 0.274 91 P C -0.353 176.951 177.300 0.006 0.000 1.237 91 P CA -0.204 62.892 63.100 -0.006 0.000 0.793 91 P CB 0.868 32.562 31.700 -0.008 0.000 0.977 92 E N 1.455 121.657 120.200 0.004 0.000 2.398 92 E HA 0.166 4.516 4.350 -0.000 0.000 0.263 92 E C -2.109 174.501 176.600 0.015 0.000 1.046 92 E CA -1.673 54.732 56.400 0.009 0.000 0.908 92 E CB -0.870 28.833 29.700 0.005 0.000 0.963 92 E HN 0.334 nan 8.360 nan 0.000 0.431 93 P HA -0.062 nan 4.420 nan 0.000 0.265 93 P C 0.705 178.018 177.300 0.021 0.000 1.187 93 P CA 1.278 64.394 63.100 0.026 0.000 0.766 93 P CB 0.402 32.117 31.700 0.024 0.000 0.820 94 G N 1.179 109.994 108.800 0.026 0.000 2.199 94 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 94 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 94 G C -0.004 174.907 174.900 0.018 0.000 0.982 94 G CA 0.104 45.217 45.100 0.022 0.000 0.632 94 G HN 0.750 nan 8.290 nan 0.000 0.529 95 V N -0.549 119.375 119.914 0.016 0.000 2.448 95 V HA 0.826 4.946 4.120 -0.000 0.000 0.295 95 V C 1.131 177.230 176.094 0.007 0.000 1.025 95 V CA 1.080 63.386 62.300 0.010 0.000 0.859 95 V CB 1.053 32.879 31.823 0.005 0.000 0.988 95 V HN 2.350 nan 8.190 nan 0.000 0.431 96 G N 4.227 113.030 108.800 0.005 0.000 2.583 96 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 96 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 96 G C 0.402 175.303 174.900 0.002 0.000 1.203 96 G CA 0.588 45.687 45.100 -0.002 0.000 0.987 96 G HN 2.246 nan 8.290 nan 0.000 0.554 97 C N -0.312 118.979 119.300 -0.016 0.000 2.797 97 C HA 0.865 5.325 4.460 -0.000 0.000 0.306 97 C C 1.832 176.784 174.990 -0.063 0.000 1.207 97 C CA 0.491 59.497 59.018 -0.020 0.000 1.507 97 C CB 0.974 28.690 27.740 -0.041 0.000 2.028 97 C HN 2.135 nan 8.230 nan 0.000 0.475 98 A N 3.240 126.036 122.820 -0.040 0.000 1.898 98 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 98 A C 2.095 179.424 177.584 -0.425 0.000 1.181 98 A CA 2.119 54.108 52.037 -0.080 0.000 0.620 98 A CB -1.242 17.904 19.000 0.243 0.000 0.819 98 A HN 1.687 nan 8.150 nan 0.000 0.442 99 G N -0.631 107.640 108.800 -0.881 0.000 2.448 99 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 99 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 99 G C 1.557 176.206 174.900 -0.419 0.000 1.127 99 G CA 0.646 45.163 45.100 -0.971 0.000 0.766 99 G HN 0.391 nan 8.290 nan 0.000 0.552 100 R N 0.634 120.976 120.500 -0.264 0.000 2.170 100 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 100 R C 2.715 178.942 176.300 -0.122 0.000 1.145 100 R CA 1.137 57.146 56.100 -0.151 0.000 0.984 100 R CB -1.113 29.128 30.300 -0.099 0.000 0.869 100 R HN 0.387 nan 8.270 nan 0.000 0.455 101 G N 0.252 108.969 108.800 -0.138 0.000 2.418 101 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 101 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 101 G C 1.557 176.414 174.900 -0.072 0.000 1.158 101 G CA 0.723 45.769 45.100 -0.090 0.000 0.771 101 G HN 0.186 nan 8.290 nan 0.000 0.545 102 V N 1.318 121.165 119.914 -0.112 0.000 2.358 102 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 102 V C 2.793 178.853 176.094 -0.056 0.000 1.047 102 V CA 1.471 63.727 62.300 -0.073 0.000 1.035 102 V CB -0.418 31.329 31.823 -0.126 0.000 0.658 102 V HN 0.399 nan 8.190 nan 0.000 0.452 103 I N 0.422 120.940 120.570 -0.088 0.000 2.179 103 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 103 I C 2.528 178.637 176.117 -0.013 0.000 1.088 103 I CA 2.006 63.269 61.300 -0.062 0.000 1.357 103 I CB -0.903 37.051 38.000 -0.077 0.000 1.051 103 I HN 0.325 nan 8.210 nan 0.000 0.409 104 T N 0.810 115.356 114.554 -0.013 0.000 2.777 104 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 104 T C 2.110 176.849 174.700 0.065 0.000 1.040 104 T CA 1.259 63.369 62.100 0.017 0.000 1.141 104 T CB -0.348 68.512 68.868 -0.015 0.000 0.868 104 T HN 0.459 nan 8.240 nan 0.000 0.444 105 A N 1.434 124.285 122.820 0.052 0.000 1.902 105 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 105 A C 2.309 180.011 177.584 0.198 0.000 1.181 105 A CA 1.159 53.258 52.037 0.104 0.000 0.623 105 A CB -0.771 18.276 19.000 0.078 0.000 0.818 105 A HN 0.524 nan 8.150 nan 0.000 0.443 106 I N -0.174 120.496 120.570 0.165 0.000 2.252 106 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 106 I C 2.215 178.448 176.117 0.193 0.000 1.102 106 I CA 1.533 62.956 61.300 0.206 0.000 1.385 106 I CB -0.659 37.409 38.000 0.113 0.000 1.064 106 I HN 0.446 nan 8.210 nan 0.000 0.414 107 N N 0.674 119.457 118.700 0.139 0.000 2.142 107 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 107 N C 1.953 177.550 175.510 0.144 0.000 1.023 107 N CA 1.061 54.177 53.050 0.110 0.000 0.852 107 N CB -0.178 38.358 38.487 0.082 0.000 0.998 107 N HN 0.221 nan 8.380 nan 0.000 0.424 108 F N 1.966 121.946 119.950 0.050 0.000 2.134 108 F HA -0.073 4.453 4.527 -0.000 0.000 0.299 108 F C 1.872 177.707 175.800 0.058 0.000 1.097 108 F CA 1.098 59.123 58.000 0.042 0.000 1.264 108 F CB -0.144 38.873 39.000 0.029 0.000 1.001 108 F HN -0.070 nan 8.300 nan 0.000 0.479 109 L N 0.168 121.491 121.223 0.166 0.000 2.056 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 109 L C 2.385 179.288 176.870 0.056 0.000 1.078 109 L CA 1.692 56.563 54.840 0.053 0.000 0.749 109 L CB -0.799 41.358 42.059 0.164 0.000 0.901 109 L HN 0.145 nan 8.230 nan 0.000 0.433 110 E N -0.093 120.224 120.200 0.195 0.000 2.077 110 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 110 E C 2.151 178.777 176.600 0.043 0.000 0.989 110 E CA 1.208 57.733 56.400 0.208 0.000 0.800 110 E CB -0.014 29.758 29.700 0.120 0.000 0.746 110 E HN 0.469 nan 8.360 nan 0.000 0.452 111 E N 0.472 120.650 120.200 -0.036 0.000 2.072 111 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 111 E C 1.770 178.270 176.600 -0.168 0.000 0.985 111 E CA 0.628 56.975 56.400 -0.088 0.000 0.801 111 E CB 0.133 29.784 29.700 -0.082 0.000 0.750 111 E HN 0.128 nan 8.360 nan 0.000 0.452 112 E N -0.370 119.632 120.200 -0.330 0.000 2.515 112 E HA -0.064 4.286 4.350 -0.000 0.000 0.201 112 E C 0.959 177.442 176.600 -0.195 0.000 1.071 112 E CA 0.733 56.907 56.400 -0.377 0.000 0.880 112 E CB 0.148 29.436 29.700 -0.688 0.000 0.828 112 E HN 0.421 nan 8.360 nan 0.000 0.540 113 G N 0.618 109.352 108.800 -0.111 0.000 2.160 113 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 113 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 113 G C 1.069 175.922 174.900 -0.079 0.000 1.022 113 G CA 0.684 45.749 45.100 -0.058 0.000 0.741 113 G HN 0.447 nan 8.290 nan 0.000 0.508 114 A N -1.011 121.723 122.820 -0.143 0.000 1.898 114 A HA 0.375 4.695 4.320 -0.000 0.000 0.216 114 A C 0.976 178.397 177.584 -0.271 0.000 1.181 114 A CA 1.323 53.201 52.037 -0.265 0.000 0.620 114 A CB -0.122 18.618 19.000 -0.435 0.000 0.819 114 A HN 0.807 nan 8.150 nan 0.000 0.442 115 Y N 0.336 120.625 120.300 -0.018 0.000 2.323 115 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 115 Y C -0.331 175.555 175.900 -0.025 0.000 1.092 115 Y CA -0.938 57.153 58.100 -0.015 0.000 1.150 115 Y CB 0.865 39.324 38.460 -0.003 0.000 1.200 115 Y HN 0.173 nan 8.280 nan 0.000 0.472 116 E N 2.008 122.274 120.200 0.110 0.000 2.113 116 E HA 0.325 4.675 4.350 -0.000 0.000 0.273 116 E C -1.359 175.260 176.600 0.032 0.000 0.924 116 E CA -0.525 55.931 56.400 0.093 0.000 0.764 116 E CB 0.974 30.709 29.700 0.058 0.000 1.104 116 E HN 0.417 nan 8.360 nan 0.000 0.406 117 D N 1.396 121.805 120.400 0.015 0.000 2.340 117 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 117 D C -0.950 175.348 176.300 -0.002 0.000 1.001 117 D CA -0.734 53.258 54.000 -0.013 0.000 0.888 117 D CB 1.299 42.071 40.800 -0.046 0.000 1.310 117 D HN 0.192 nan 8.370 nan 0.000 0.474 118 D N 1.216 121.613 120.400 -0.006 0.000 2.688 118 D HA 0.162 4.802 4.640 -0.000 0.000 0.228 118 D C -0.358 175.941 176.300 -0.002 0.000 1.116 118 D CA 0.055 54.053 54.000 -0.004 0.000 1.023 118 D CB -0.170 40.627 40.800 -0.005 0.000 1.100 118 D HN 0.113 nan 8.370 nan 0.000 0.487 119 L N 1.281 122.504 121.223 -0.000 0.000 2.265 119 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 119 L C 0.831 177.701 176.870 0.000 0.000 1.058 119 L CA -0.552 54.294 54.840 0.010 0.000 0.809 119 L CB 1.424 43.483 42.059 0.001 0.000 1.179 119 L HN 0.064 nan 8.230 nan 0.000 0.429 120 D N 2.531 122.949 120.400 0.029 0.000 2.117 120 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 120 D C -0.462 175.682 176.300 -0.260 0.000 0.982 120 D CA 1.817 55.795 54.000 -0.036 0.000 0.828 120 D CB 0.120 41.019 40.800 0.165 0.000 0.967 120 D HN 0.139 nan 8.370 nan 0.000 0.464 121 F N -0.805 119.159 119.950 0.023 0.000 2.578 121 F HA 0.465 4.992 4.527 -0.000 0.000 0.311 121 F C -0.588 175.200 175.800 -0.020 0.000 1.094 121 F CA -1.174 56.820 58.000 -0.010 0.000 0.923 121 F CB 2.035 41.059 39.000 0.039 0.000 1.230 121 F HN -0.438 nan 8.300 nan 0.000 0.450 122 V N 3.359 123.296 119.914 0.038 0.000 2.487 122 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 122 V C -1.088 174.863 176.094 -0.238 0.000 1.028 122 V CA -0.853 61.417 62.300 -0.051 0.000 0.860 122 V CB 1.623 33.445 31.823 -0.002 0.000 0.991 122 V HN 0.517 nan 8.190 nan 0.000 0.427 123 F N 3.863 123.723 119.950 -0.150 0.000 2.507 123 F HA 0.665 5.192 4.527 -0.000 0.000 0.325 123 F C -0.600 175.035 175.800 -0.276 0.000 1.116 123 F CA -0.642 57.298 58.000 -0.101 0.000 0.930 123 F CB 1.928 40.925 39.000 -0.006 0.000 1.146 123 F HN 0.360 nan 8.300 nan 0.000 0.447 124 Y N 1.099 121.576 120.300 0.295 0.000 2.328 124 Y HA 0.282 4.832 4.550 -0.000 0.000 0.336 124 Y C -0.374 175.610 175.900 0.141 0.000 0.960 124 Y CA -1.335 56.871 58.100 0.177 0.000 1.134 124 Y CB 1.491 40.033 38.460 0.136 0.000 1.166 124 Y HN 0.488 nan 8.280 nan 0.000 0.464 125 D N 2.992 123.515 120.400 0.204 0.000 2.313 125 D HA 0.512 5.152 4.640 -0.000 0.000 0.239 125 D C -1.387 174.929 176.300 0.027 0.000 1.142 125 D CA -0.177 53.883 54.000 0.099 0.000 0.847 125 D CB 0.759 41.593 40.800 0.055 0.000 1.082 125 D HN 0.244 nan 8.370 nan 0.000 0.480 126 V N 4.587 124.422 119.914 -0.131 0.000 2.540 126 V HA 0.278 4.398 4.120 -0.000 0.000 0.302 126 V C -0.141 175.740 176.094 -0.356 0.000 1.035 126 V CA -1.165 60.931 62.300 -0.340 0.000 0.873 126 V CB 1.524 32.818 31.823 -0.883 0.000 0.992 126 V HN 0.579 nan 8.190 nan 0.000 0.428 127 L N 3.997 125.106 121.223 -0.189 0.000 2.462 127 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 127 L C 1.217 177.960 176.870 -0.212 0.000 1.166 127 L CA 1.018 55.739 54.840 -0.197 0.000 0.880 127 L CB 1.011 42.916 42.059 -0.256 0.000 1.142 127 L HN 0.773 nan 8.230 nan 0.000 0.473 128 G N 2.883 111.648 108.800 -0.059 0.000 3.337 128 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.246 128 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.246 128 G C 0.832 175.745 174.900 0.022 0.000 1.131 128 G CA -0.005 45.156 45.100 0.103 0.000 0.773 128 G HN 0.758 nan 8.290 nan 0.000 0.544 129 D N -0.062 120.296 120.400 -0.070 0.000 2.117 129 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 129 D C 0.921 177.206 176.300 -0.025 0.000 0.982 129 D CA 0.939 54.918 54.000 -0.036 0.000 0.828 129 D CB 0.539 41.298 40.800 -0.067 0.000 0.967 129 D HN 0.181 nan 8.370 nan 0.000 0.464 130 V N 1.312 121.165 119.914 -0.101 0.000 2.487 130 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 130 V C -0.675 175.426 176.094 0.012 0.000 1.028 130 V CA -0.625 61.654 62.300 -0.034 0.000 0.860 130 V CB 2.031 33.829 31.823 -0.042 0.000 0.991 130 V HN -0.250 nan 8.190 nan 0.000 0.427 131 V N 7.228 127.175 119.914 0.054 0.000 2.408 131 V HA 0.404 4.524 4.120 -0.000 0.000 0.267 131 V C 0.265 176.438 176.094 0.132 0.000 1.047 131 V CA 0.013 62.374 62.300 0.102 0.000 0.937 131 V CB 0.852 32.709 31.823 0.056 0.000 0.999 131 V HN 1.027 nan 8.190 nan 0.000 0.472 132 C N 3.289 122.714 119.300 0.209 0.000 2.971 132 C HA 0.674 5.134 4.460 -0.000 0.000 0.310 132 C C 1.831 176.928 174.990 0.177 0.000 1.285 132 C CA 0.098 59.245 59.018 0.215 0.000 1.593 132 C CB 1.780 29.712 27.740 0.319 0.000 2.076 132 C HN 0.952 nan 8.230 nan 0.000 0.472 133 G N 1.232 110.100 108.800 0.114 0.000 2.418 133 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 133 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 133 G C 1.536 176.424 174.900 -0.019 0.000 1.158 133 G CA 1.367 46.493 45.100 0.044 0.000 0.771 133 G HN 1.113 nan 8.290 nan 0.000 0.545 134 G N 0.224 108.989 108.800 -0.058 0.000 2.402 134 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 134 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 134 G C 1.637 176.378 174.900 -0.265 0.000 1.162 134 G CA 0.587 45.559 45.100 -0.214 0.000 0.777 134 G HN 0.386 nan 8.290 nan 0.000 0.539 135 F N 1.463 121.420 119.950 0.012 0.000 2.146 135 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 135 F C 2.865 178.717 175.800 0.087 0.000 1.096 135 F CA 0.939 58.960 58.000 0.036 0.000 1.275 135 F CB 0.087 39.122 39.000 0.058 0.000 1.008 135 F HN 0.207 nan 8.300 nan 0.000 0.480 136 A N -0.211 122.749 122.820 0.234 0.000 2.276 136 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 136 A C 1.975 179.521 177.584 -0.065 0.000 1.230 136 A CA 0.071 52.177 52.037 0.116 0.000 0.844 136 A CB -0.726 18.315 19.000 0.068 0.000 0.860 136 A HN 0.385 nan 8.150 nan 0.000 0.486 137 M N 0.412 119.977 119.600 -0.060 0.000 2.132 137 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 137 M C -1.143 175.064 176.300 -0.155 0.000 1.065 137 M CA 1.765 56.979 55.300 -0.142 0.000 1.122 137 M CB -0.999 31.523 32.600 -0.130 0.000 1.365 137 M HN 0.130 nan 8.290 nan 0.000 0.411 138 P HA -0.082 nan 4.420 nan 0.000 0.222 138 P C 1.531 178.745 177.300 -0.144 0.000 1.147 138 P CA 1.159 64.146 63.100 -0.188 0.000 0.790 138 P CB -0.149 31.408 31.700 -0.239 0.000 0.780 139 I N -0.774 119.728 120.570 -0.114 0.000 2.252 139 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 139 I C 2.379 178.340 176.117 -0.260 0.000 1.102 139 I CA 1.464 62.669 61.300 -0.158 0.000 1.385 139 I CB -0.287 37.623 38.000 -0.151 0.000 1.064 139 I HN -0.054 nan 8.210 nan 0.000 0.414 140 R N 0.510 120.742 120.500 -0.446 0.000 2.066 140 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 140 R C 0.569 176.737 176.300 -0.220 0.000 1.131 140 R CA 0.715 56.486 56.100 -0.548 0.000 0.955 140 R CB -0.300 29.628 30.300 -0.621 0.000 0.851 140 R HN 0.313 nan 8.270 nan 0.000 0.432 141 E N 1.837 121.927 120.200 -0.182 0.000 2.319 141 E HA 0.097 4.447 4.350 -0.000 0.000 0.268 141 E C -0.444 176.084 176.600 -0.119 0.000 1.050 141 E CA -0.391 55.936 56.400 -0.122 0.000 0.878 141 E CB 0.487 30.116 29.700 -0.119 0.000 1.066 141 E HN 0.105 nan 8.360 nan 0.000 0.406 142 N N 2.265 120.909 118.700 -0.093 0.000 3.254 142 N HA 0.019 4.759 4.740 -0.000 0.000 0.308 142 N C 0.504 175.955 175.510 -0.098 0.000 1.281 142 N CA 0.043 53.042 53.050 -0.085 0.000 1.212 142 N CB 0.345 38.794 38.487 -0.063 0.000 1.478 142 N HN 0.238 nan 8.380 nan 0.000 0.548 143 K N 0.722 121.042 120.400 -0.134 0.000 2.057 143 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 143 K C 0.578 177.161 176.600 -0.028 0.000 1.050 143 K CA 0.736 56.925 56.287 -0.164 0.000 0.935 143 K CB 0.229 32.497 32.500 -0.386 0.000 0.715 143 K HN 0.345 nan 8.250 nan 0.000 0.439 144 A N 0.271 123.074 122.820 -0.027 0.000 2.285 144 A HA 0.300 4.620 4.320 -0.000 0.000 0.310 144 A C 0.107 177.694 177.584 0.005 0.000 1.266 144 A CA -0.593 51.490 52.037 0.077 0.000 0.832 144 A CB 1.167 20.260 19.000 0.154 0.000 1.163 144 A HN 0.047 nan 8.150 nan 0.000 0.499 145 Q N 1.062 120.859 119.800 -0.005 0.000 2.079 145 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 145 Q C -0.111 175.852 176.000 -0.062 0.000 0.974 145 Q CA 1.728 57.510 55.803 -0.035 0.000 0.840 145 Q CB 0.127 28.843 28.738 -0.035 0.000 0.898 145 Q HN 0.856 nan 8.270 nan 0.000 0.430 146 E N 0.131 120.285 120.200 -0.077 0.000 2.165 146 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 146 E C -0.853 175.592 176.600 -0.258 0.000 0.889 146 E CA -0.364 55.910 56.400 -0.210 0.000 0.756 146 E CB 1.756 31.333 29.700 -0.206 0.000 1.131 146 E HN 0.046 nan 8.360 nan 0.000 0.411 147 I N 3.428 123.813 120.570 -0.309 0.000 2.354 147 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 147 I C -0.779 175.186 176.117 -0.255 0.000 0.989 147 I CA -0.714 60.496 61.300 -0.150 0.000 1.188 147 I CB 0.401 38.326 38.000 -0.126 0.000 1.342 147 I HN 0.522 nan 8.210 nan 0.000 0.457 148 Y N 5.929 126.342 120.300 0.188 0.000 2.335 148 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 148 Y C 0.318 176.326 175.900 0.180 0.000 0.977 148 Y CA -0.687 57.518 58.100 0.176 0.000 1.114 148 Y CB 1.730 40.320 38.460 0.218 0.000 1.182 148 Y HN 0.324 nan 8.280 nan 0.000 0.463 149 I N 4.496 125.221 120.570 0.259 0.000 2.328 149 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 149 I C -0.647 175.575 176.117 0.175 0.000 1.012 149 I CA -0.929 60.491 61.300 0.201 0.000 1.195 149 I CB 0.832 38.906 38.000 0.122 0.000 1.350 149 I HN 0.245 nan 8.210 nan 0.000 0.464 150 V N 5.861 125.873 119.914 0.164 0.000 2.583 150 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 150 V C 0.336 176.487 176.094 0.095 0.000 1.051 150 V CA -0.287 62.084 62.300 0.119 0.000 1.010 150 V CB 1.045 32.927 31.823 0.098 0.000 0.988 150 V HN 1.038 nan 8.190 nan 0.000 0.478 151 C N 2.545 121.890 119.300 0.076 0.000 3.321 151 C HA 0.919 5.379 4.460 -0.000 0.000 0.329 151 C C -0.268 174.753 174.990 0.050 0.000 1.394 151 C CA -0.560 58.497 59.018 0.064 0.000 1.291 151 C CB 1.394 29.174 27.740 0.067 0.000 1.606 151 C HN 0.815 nan 8.230 nan 0.000 0.463 152 S N -0.252 115.475 115.700 0.045 0.000 2.671 152 S HA 0.698 5.168 4.470 -0.000 0.000 0.299 152 S C 0.918 175.537 174.600 0.031 0.000 1.116 152 S CA 0.040 58.263 58.200 0.037 0.000 0.912 152 S CB 1.343 64.561 63.200 0.030 0.000 1.130 152 S HN 1.715 nan 8.310 nan 0.000 0.501 153 G N 0.413 109.226 108.800 0.022 0.000 2.498 153 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 153 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 153 G C 0.435 175.345 174.900 0.018 0.000 1.119 153 G CA 0.622 45.724 45.100 0.002 0.000 0.766 153 G HN 0.836 nan 8.290 nan 0.000 0.552 154 E N -0.569 119.647 120.200 0.027 0.000 2.404 154 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 154 E C 1.546 178.172 176.600 0.044 0.000 1.074 154 E CA -0.514 55.905 56.400 0.032 0.000 0.917 154 E CB 0.629 30.346 29.700 0.028 0.000 0.965 154 E HN 0.005 nan 8.360 nan 0.000 0.433 155 M N 2.834 122.459 119.600 0.041 0.000 2.117 155 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 155 M C 1.558 177.904 176.300 0.077 0.000 1.065 155 M CA 1.946 57.276 55.300 0.051 0.000 1.114 155 M CB -0.283 32.333 32.600 0.026 0.000 1.361 155 M HN 0.726 nan 8.290 nan 0.000 0.408 156 M N -0.142 119.495 119.600 0.062 0.000 2.175 156 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 156 M C 2.296 178.680 176.300 0.141 0.000 1.063 156 M CA 1.669 57.028 55.300 0.098 0.000 1.119 156 M CB -1.604 31.030 32.600 0.056 0.000 1.377 156 M HN 0.524 nan 8.290 nan 0.000 0.415 157 A N 0.140 123.018 122.820 0.096 0.000 1.930 157 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 157 A C 2.187 179.826 177.584 0.091 0.000 1.175 157 A CA 1.355 53.444 52.037 0.086 0.000 0.627 157 A CB -0.497 18.542 19.000 0.064 0.000 0.815 157 A HN 0.474 nan 8.150 nan 0.000 0.443 158 M N -2.269 117.389 119.600 0.097 0.000 2.132 158 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 158 M C 2.276 178.638 176.300 0.105 0.000 1.065 158 M CA 1.902 57.256 55.300 0.090 0.000 1.122 158 M CB -0.523 32.130 32.600 0.087 0.000 1.365 158 M HN 0.610 nan 8.290 nan 0.000 0.411 159 Y N 1.071 121.387 120.300 0.026 0.000 2.242 159 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 159 Y C 2.355 178.270 175.900 0.025 0.000 1.137 159 Y CA 1.459 59.573 58.100 0.024 0.000 1.181 159 Y CB -0.195 38.277 38.460 0.020 0.000 0.989 159 Y HN 0.139 nan 8.280 nan 0.000 0.527 160 A N 0.672 123.518 122.820 0.043 0.000 1.898 160 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 160 A C 2.390 179.947 177.584 -0.045 0.000 1.181 160 A CA 1.701 53.729 52.037 -0.015 0.000 0.620 160 A CB -1.450 17.597 19.000 0.078 0.000 0.819 160 A HN 0.606 nan 8.150 nan 0.000 0.442 161 A N 0.385 123.203 122.820 -0.004 0.000 1.898 161 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 161 A C 1.959 179.518 177.584 -0.041 0.000 1.181 161 A CA 2.084 54.123 52.037 0.003 0.000 0.620 161 A CB -0.746 18.274 19.000 0.033 0.000 0.819 161 A HN 0.659 nan 8.150 nan 0.000 0.442 162 N N 0.115 118.776 118.700 -0.064 0.000 2.188 162 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 162 N C 1.580 177.004 175.510 -0.144 0.000 1.018 162 N CA 1.945 54.945 53.050 -0.084 0.000 0.858 162 N CB -0.468 37.977 38.487 -0.069 0.000 0.989 162 N HN 0.603 nan 8.380 nan 0.000 0.426 163 N N -0.293 118.263 118.700 -0.241 0.000 2.142 163 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 163 N C 1.568 176.994 175.510 -0.140 0.000 1.023 163 N CA 1.225 54.124 53.050 -0.252 0.000 0.852 163 N CB -0.043 38.217 38.487 -0.378 0.000 0.998 163 N HN 0.313 nan 8.380 nan 0.000 0.424 164 I N 0.682 121.181 120.570 -0.119 0.000 2.394 164 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 164 I C 2.226 178.262 176.117 -0.135 0.000 1.136 164 I CA 0.636 61.854 61.300 -0.136 0.000 1.425 164 I CB -0.108 37.795 38.000 -0.162 0.000 1.079 164 I HN 0.023 nan 8.210 nan 0.000 0.425 165 S N 0.671 116.310 115.700 -0.101 0.000 2.368 165 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 165 S C 1.959 176.518 174.600 -0.069 0.000 1.030 165 S CA 1.256 59.409 58.200 -0.078 0.000 0.999 165 S CB -0.158 63.008 63.200 -0.056 0.000 0.844 165 S HN 0.395 nan 8.310 nan 0.000 0.459 166 K N 0.583 120.940 120.400 -0.072 0.000 2.147 166 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 166 K C 2.330 178.911 176.600 -0.033 0.000 1.049 166 K CA 1.116 57.369 56.287 -0.056 0.000 0.936 166 K CB -0.488 31.972 32.500 -0.066 0.000 0.722 166 K HN 0.436 nan 8.250 nan 0.000 0.446 167 G N 1.512 110.294 108.800 -0.030 0.000 2.418 167 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 167 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 167 G C 1.514 176.447 174.900 0.055 0.000 1.158 167 G CA 0.552 45.673 45.100 0.035 0.000 0.771 167 G HN 0.130 nan 8.290 nan 0.000 0.545 168 I N 0.432 120.986 120.570 -0.026 0.000 2.252 168 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 168 I C 2.761 178.872 176.117 -0.011 0.000 1.102 168 I CA 0.429 61.715 61.300 -0.023 0.000 1.385 168 I CB -0.071 37.887 38.000 -0.069 0.000 1.064 168 I HN 0.031 nan 8.210 nan 0.000 0.414 169 V N 0.721 120.617 119.914 -0.029 0.000 2.343 169 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 169 V C 2.469 178.527 176.094 -0.060 0.000 1.051 169 V CA 1.897 64.174 62.300 -0.039 0.000 1.036 169 V CB -0.711 31.087 31.823 -0.043 0.000 0.654 169 V HN 0.339 nan 8.190 nan 0.000 0.451 170 K N -0.162 120.188 120.400 -0.083 0.000 2.057 170 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 170 K C 1.633 178.043 176.600 -0.317 0.000 1.050 170 K CA 1.679 57.844 56.287 -0.204 0.000 0.935 170 K CB -0.342 32.007 32.500 -0.252 0.000 0.715 170 K HN 0.520 nan 8.250 nan 0.000 0.439 171 Y N -0.335 119.941 120.300 -0.041 0.000 2.493 171 Y HA 0.364 4.914 4.550 -0.000 0.000 0.275 171 Y C 1.502 177.377 175.900 -0.042 0.000 1.183 171 Y CA 0.071 58.147 58.100 -0.039 0.000 1.258 171 Y CB 0.046 38.481 38.460 -0.042 0.000 1.108 171 Y HN 0.113 nan 8.280 nan 0.000 0.521 172 A N 0.257 123.103 122.820 0.043 0.000 1.898 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 172 A C 1.987 179.575 177.584 0.007 0.000 1.181 172 A CA 2.039 54.085 52.037 0.015 0.000 0.620 172 A CB -0.587 18.406 19.000 -0.012 0.000 0.819 172 A HN 0.555 nan 8.150 nan 0.000 0.442 173 N N -0.526 118.169 118.700 -0.008 0.000 2.142 173 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 173 N C 1.979 177.493 175.510 0.008 0.000 1.023 173 N CA 1.236 54.281 53.050 -0.009 0.000 0.852 173 N CB -0.094 38.377 38.487 -0.026 0.000 0.998 173 N HN 0.397 nan 8.380 nan 0.000 0.424 174 S N -0.317 115.402 115.700 0.031 0.000 2.368 174 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 174 S C 1.076 175.699 174.600 0.038 0.000 1.029 174 S CA 0.812 59.041 58.200 0.048 0.000 0.988 174 S CB -0.210 63.051 63.200 0.103 0.000 0.838 174 S HN 0.423 nan 8.310 nan 0.000 0.462 175 G N 0.202 109.031 108.800 0.048 0.000 2.531 175 G HA2 0.417 4.377 3.960 -0.000 0.000 0.313 175 G HA3 0.417 4.377 3.960 -0.000 0.000 0.313 175 G C 0.426 175.327 174.900 0.001 0.000 1.238 175 G CA 0.113 45.223 45.100 0.017 0.000 0.994 175 G HN 0.351 nan 8.290 nan 0.000 0.493 176 S N -1.482 114.209 115.700 -0.014 0.000 2.568 176 S HA 0.216 4.686 4.470 -0.000 0.000 0.232 176 S C 0.376 174.959 174.600 -0.027 0.000 0.975 176 S CA -0.352 57.836 58.200 -0.020 0.000 0.949 176 S CB 0.104 63.289 63.200 -0.026 0.000 0.829 176 S HN 0.345 nan 8.310 nan 0.000 0.479 177 V N 3.459 123.356 119.914 -0.027 0.000 2.572 177 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 177 V C 0.206 176.272 176.094 -0.046 0.000 1.039 177 V CA -0.152 62.123 62.300 -0.041 0.000 1.055 177 V CB 0.075 31.871 31.823 -0.044 0.000 0.969 177 V HN 0.423 nan 8.190 nan 0.000 0.482 178 R N 3.442 123.902 120.500 -0.067 0.000 2.725 178 R HA 0.532 4.872 4.340 -0.000 0.000 0.277 178 R C -1.111 175.121 176.300 -0.114 0.000 0.987 178 R CA -1.024 55.033 56.100 -0.072 0.000 0.901 178 R CB 2.157 32.424 30.300 -0.056 0.000 1.207 178 R HN 0.661 nan 8.270 nan 0.000 0.463 179 L N 0.558 121.717 121.223 -0.108 0.000 2.281 179 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 179 L C 1.059 177.842 176.870 -0.145 0.000 1.074 179 L CA 0.443 55.197 54.840 -0.144 0.000 0.817 179 L CB 1.389 43.394 42.059 -0.090 0.000 1.168 179 L HN 0.804 nan 8.230 nan 0.000 0.434 180 G N 3.237 111.860 108.800 -0.295 0.000 2.402 180 G HA2 0.383 4.343 3.960 -0.000 0.000 0.216 180 G HA3 0.383 4.343 3.960 -0.000 0.000 0.216 180 G C 0.545 175.474 174.900 0.048 0.000 1.162 180 G CA 0.603 45.606 45.100 -0.162 0.000 0.777 180 G HN 1.178 nan 8.290 nan 0.000 0.539 181 G N -1.757 107.107 108.800 0.107 0.000 2.430 181 G HA2 0.446 4.406 3.960 -0.000 0.000 0.300 181 G HA3 0.446 4.406 3.960 -0.000 0.000 0.300 181 G C -2.275 172.758 174.900 0.221 0.000 1.330 181 G CA -0.821 44.393 45.100 0.189 0.000 0.813 181 G HN 0.253 nan 8.290 nan 0.000 0.487 182 L N 0.684 122.013 121.223 0.177 0.000 2.325 182 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 182 L C 0.171 177.136 176.870 0.159 0.000 1.004 182 L CA -0.499 54.437 54.840 0.160 0.000 0.823 182 L CB 1.520 43.644 42.059 0.108 0.000 1.236 182 L HN 0.465 nan 8.230 nan 0.000 0.415 183 I N 2.590 123.259 120.570 0.165 0.000 2.519 183 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 183 I C -0.065 176.109 176.117 0.095 0.000 1.047 183 I CA -0.257 61.122 61.300 0.133 0.000 1.381 183 I CB 1.189 39.266 38.000 0.128 0.000 1.417 183 I HN 0.576 nan 8.210 nan 0.000 0.540 184 C N 7.269 126.607 119.300 0.063 0.000 2.345 184 C HA 0.456 4.916 4.460 -0.000 0.000 0.323 184 C C -0.267 174.675 174.990 -0.079 0.000 1.276 184 C CA -0.537 58.503 59.018 0.038 0.000 1.543 184 C CB 0.442 28.266 27.740 0.140 0.000 2.211 184 C HN 0.779 nan 8.230 nan 0.000 0.493 185 N N 3.353 122.020 118.700 -0.055 0.000 2.400 185 N HA 0.303 5.043 4.740 -0.000 0.000 0.288 185 N C -0.713 174.736 175.510 -0.102 0.000 1.024 185 N CA 0.194 53.186 53.050 -0.096 0.000 0.894 185 N CB 2.078 40.549 38.487 -0.026 0.000 1.173 185 N HN 0.764 nan 8.380 nan 0.000 0.487 186 S N 2.242 117.836 115.700 -0.178 0.000 2.523 186 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 186 S C 0.967 175.545 174.600 -0.037 0.000 1.281 186 S CA -0.329 57.809 58.200 -0.103 0.000 1.050 186 S CB 0.302 63.399 63.200 -0.171 0.000 0.937 186 S HN 0.512 nan 8.310 nan 0.000 0.492 187 R N 2.973 123.475 120.500 0.004 0.000 2.468 187 R HA 0.211 4.551 4.340 -0.000 0.000 0.280 187 R C -0.113 176.197 176.300 0.018 0.000 0.963 187 R CA -0.256 55.849 56.100 0.008 0.000 1.083 187 R CB -0.120 30.189 30.300 0.015 0.000 1.200 187 R HN 0.684 nan 8.270 nan 0.000 0.541 188 N N 1.353 120.071 118.700 0.029 0.000 2.754 188 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 188 N C -0.749 174.784 175.510 0.039 0.000 1.093 188 N CA 1.160 54.233 53.050 0.039 0.000 0.699 188 N CB -1.107 37.393 38.487 0.022 0.000 1.016 188 N HN 0.164 nan 8.380 nan 0.000 0.552 189 T N -0.227 114.354 114.554 0.045 0.000 2.899 189 T HA 0.049 4.399 4.350 -0.000 0.000 0.295 189 T C 1.468 176.182 174.700 0.023 0.000 1.033 189 T CA -0.052 62.066 62.100 0.030 0.000 1.084 189 T CB 1.338 70.221 68.868 0.025 0.000 0.979 189 T HN 0.183 nan 8.240 nan 0.000 0.532 190 D N 1.158 121.566 120.400 0.013 0.000 2.097 190 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 190 D C 0.859 177.147 176.300 -0.021 0.000 0.984 190 D CA 1.229 55.233 54.000 0.006 0.000 0.826 190 D CB 0.292 41.104 40.800 0.019 0.000 0.973 190 D HN 0.339 nan 8.370 nan 0.000 0.460 191 R N -0.002 120.474 120.500 -0.041 0.000 2.782 191 R HA 0.194 4.534 4.340 -0.000 0.000 0.293 191 R C 0.313 176.477 176.300 -0.227 0.000 1.333 191 R CA -0.110 55.920 56.100 -0.116 0.000 1.479 191 R CB 0.646 30.929 30.300 -0.029 0.000 1.306 191 R HN 0.133 nan 8.270 nan 0.000 0.654 192 E N 1.351 121.465 120.200 -0.143 0.000 2.072 192 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 192 E C 1.319 177.827 176.600 -0.152 0.000 0.985 192 E CA 2.031 58.377 56.400 -0.089 0.000 0.801 192 E CB 0.359 30.111 29.700 0.088 0.000 0.750 192 E HN 0.436 nan 8.360 nan 0.000 0.452 193 D N 0.432 120.659 120.400 -0.289 0.000 2.117 193 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 193 D C 1.550 177.669 176.300 -0.302 0.000 0.982 193 D CA 1.202 54.973 54.000 -0.381 0.000 0.828 193 D CB -0.571 39.770 40.800 -0.765 0.000 0.967 193 D HN 0.339 nan 8.370 nan 0.000 0.464 194 E N -0.112 119.872 120.200 -0.359 0.000 2.072 194 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 194 E C 2.253 178.366 176.600 -0.811 0.000 0.985 194 E CA 0.418 56.578 56.400 -0.400 0.000 0.801 194 E CB -0.155 29.407 29.700 -0.230 0.000 0.750 194 E HN 0.205 nan 8.360 nan 0.000 0.452 195 L N 1.385 121.975 121.223 -1.054 0.000 2.056 195 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 195 L C 2.084 178.757 176.870 -0.329 0.000 1.078 195 L CA 1.374 55.639 54.840 -0.959 0.000 0.749 195 L CB -0.284 41.419 42.059 -0.592 0.000 0.901 195 L HN 0.043 nan 8.230 nan 0.000 0.433 196 I N -0.183 120.266 120.570 -0.201 0.000 2.252 196 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 196 I C 2.617 178.714 176.117 -0.033 0.000 1.102 196 I CA 1.444 62.706 61.300 -0.064 0.000 1.385 196 I CB -1.097 36.899 38.000 -0.007 0.000 1.064 196 I HN 0.277 nan 8.210 nan 0.000 0.414 197 I N 0.852 121.387 120.570 -0.057 0.000 2.493 197 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 197 I C 2.656 178.788 176.117 0.026 0.000 1.160 197 I CA 0.975 62.268 61.300 -0.011 0.000 1.445 197 I CB -0.376 37.609 38.000 -0.025 0.000 1.086 197 I HN 0.111 nan 8.210 nan 0.000 0.433 198 A N 0.895 123.735 122.820 0.034 0.000 1.898 198 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 198 A C 2.364 180.007 177.584 0.097 0.000 1.181 198 A CA 1.171 53.294 52.037 0.144 0.000 0.620 198 A CB -0.698 18.521 19.000 0.365 0.000 0.819 198 A HN 0.424 nan 8.150 nan 0.000 0.442 199 L N -0.868 120.393 121.223 0.064 0.000 2.141 199 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 199 L C 2.794 179.691 176.870 0.044 0.000 1.094 199 L CA 1.236 56.108 54.840 0.053 0.000 0.763 199 L CB -0.361 41.722 42.059 0.040 0.000 0.908 199 L HN 0.427 nan 8.230 nan 0.000 0.437 200 A N -0.082 122.763 122.820 0.041 0.000 1.898 200 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 200 A C 1.926 179.535 177.584 0.040 0.000 1.181 200 A CA 1.908 53.970 52.037 0.043 0.000 0.620 200 A CB -0.757 18.270 19.000 0.046 0.000 0.819 200 A HN 0.594 nan 8.150 nan 0.000 0.442 201 N N -0.585 118.141 118.700 0.044 0.000 2.244 201 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 201 N C 1.642 177.175 175.510 0.038 0.000 1.016 201 N CA 0.935 54.010 53.050 0.041 0.000 0.866 201 N CB -0.079 38.436 38.487 0.047 0.000 0.980 201 N HN 0.432 nan 8.380 nan 0.000 0.430 202 K N 1.048 121.473 120.400 0.043 0.000 2.057 202 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 202 K C 2.074 178.690 176.600 0.027 0.000 1.050 202 K CA 0.725 57.035 56.287 0.038 0.000 0.935 202 K CB -0.186 32.342 32.500 0.047 0.000 0.715 202 K HN 0.194 nan 8.250 nan 0.000 0.439 203 L N -0.508 120.731 121.223 0.026 0.000 2.056 203 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 203 L C 1.599 178.478 176.870 0.015 0.000 1.078 203 L CA 1.457 56.307 54.840 0.017 0.000 0.749 203 L CB -0.255 41.814 42.059 0.017 0.000 0.901 203 L HN 0.557 nan 8.230 nan 0.000 0.433 204 G N -1.058 107.755 108.800 0.021 0.000 2.192 204 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 204 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 204 G C 0.403 175.317 174.900 0.022 0.000 0.999 204 G CA 0.111 45.223 45.100 0.019 0.000 0.659 204 G HN 0.310 nan 8.290 nan 0.000 0.503 205 T N 0.824 115.394 114.554 0.026 0.000 2.823 205 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 205 T C 0.556 175.284 174.700 0.048 0.000 0.998 205 T CA 0.395 62.516 62.100 0.034 0.000 0.994 205 T CB 1.257 70.142 68.868 0.028 0.000 0.960 205 T HN 0.723 nan 8.240 nan 0.000 0.448 206 Q N 4.174 124.008 119.800 0.057 0.000 2.364 206 Q HA 0.324 4.664 4.340 -0.000 0.000 0.267 206 Q C 0.228 176.280 176.000 0.086 0.000 0.999 206 Q CA -0.231 55.612 55.803 0.066 0.000 0.886 206 Q CB 0.230 29.009 28.738 0.068 0.000 1.243 206 Q HN 0.789 nan 8.270 nan 0.000 0.415 207 M N 4.192 123.840 119.600 0.080 0.000 2.268 207 M HA 0.083 4.563 4.480 -0.000 0.000 0.349 207 M C 0.220 176.594 176.300 0.124 0.000 1.485 207 M CA -0.024 55.334 55.300 0.096 0.000 1.094 207 M CB 0.432 33.076 32.600 0.073 0.000 1.843 207 M HN 1.042 nan 8.290 nan 0.000 0.460 208 I N 3.981 124.646 120.570 0.158 0.000 2.163 208 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 208 I C 0.174 176.424 176.117 0.222 0.000 1.081 208 I CA 1.507 62.914 61.300 0.179 0.000 1.353 208 I CB 0.132 38.253 38.000 0.201 0.000 1.054 208 I HN 0.817 nan 8.210 nan 0.000 0.407 209 H N -1.610 117.507 119.070 0.078 0.000 3.079 209 H HA 0.314 4.870 4.556 -0.000 0.000 0.356 209 H C -1.650 173.738 175.328 0.100 0.000 1.221 209 H CA -1.050 55.039 56.048 0.069 0.000 1.185 209 H CB 1.273 31.044 29.762 0.015 0.000 1.882 209 H HN 0.012 nan 8.280 nan 0.000 0.543 210 F N 5.170 124.788 119.950 -0.554 0.000 2.427 210 F HA 0.596 5.123 4.527 -0.000 0.000 0.346 210 F C -1.409 174.127 175.800 -0.439 0.000 1.120 210 F CA -0.606 57.180 58.000 -0.357 0.000 1.033 210 F CB 0.757 39.587 39.000 -0.284 0.000 1.126 210 F HN 0.274 nan 8.300 nan 0.000 0.462 211 V N 7.970 127.336 119.914 -0.913 0.000 2.384 211 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 211 V C -2.173 173.401 176.094 -0.866 0.000 1.020 211 V CA -1.975 59.896 62.300 -0.715 0.000 0.850 211 V CB 1.147 32.754 31.823 -0.361 0.000 0.987 211 V HN 0.661 nan 8.190 nan 0.000 0.436 212 P HA 0.225 nan 4.420 nan 0.000 0.271 212 P C -0.538 176.606 177.300 -0.261 0.000 1.218 212 P CA -0.536 62.322 63.100 -0.404 0.000 0.780 212 P CB 0.754 32.331 31.700 -0.205 0.000 0.901 213 R N 2.335 122.738 120.500 -0.162 0.000 2.234 213 R HA 0.297 4.637 4.340 -0.000 0.000 0.324 213 R C -0.585 175.680 176.300 -0.060 0.000 1.054 213 R CA -0.060 55.983 56.100 -0.094 0.000 0.912 213 R CB 0.155 30.421 30.300 -0.058 0.000 1.030 213 R HN 0.479 nan 8.270 nan 0.000 0.455 214 D N 2.361 122.736 120.400 -0.042 0.000 2.732 214 D HA 0.124 4.764 4.640 -0.000 0.000 0.229 214 D C -0.118 176.184 176.300 0.004 0.000 1.152 214 D CA -0.525 53.464 54.000 -0.018 0.000 0.854 214 D CB 1.717 42.505 40.800 -0.021 0.000 1.590 214 D HN 0.646 nan 8.370 nan 0.000 0.468 215 N N 0.508 119.214 118.700 0.010 0.000 2.453 215 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 215 N C 1.738 177.268 175.510 0.033 0.000 1.041 215 N CA 0.260 53.319 53.050 0.016 0.000 0.900 215 N CB 0.637 39.133 38.487 0.014 0.000 0.961 215 N HN 0.131 nan 8.380 nan 0.000 0.443 216 V N 0.594 120.540 119.914 0.053 0.000 2.515 216 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 216 V C 1.889 178.045 176.094 0.103 0.000 1.058 216 V CA 1.305 63.667 62.300 0.104 0.000 1.064 216 V CB -0.146 31.735 31.823 0.097 0.000 0.675 216 V HN 0.051 nan 8.190 nan 0.000 0.461 217 V N -0.134 119.822 119.914 0.070 0.000 2.358 217 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 217 V C 2.480 178.574 176.094 0.001 0.000 1.047 217 V CA 2.541 64.879 62.300 0.064 0.000 1.035 217 V CB -0.668 31.201 31.823 0.077 0.000 0.658 217 V HN 0.605 nan 8.190 nan 0.000 0.452 218 Q N -0.550 119.245 119.800 -0.008 0.000 2.079 218 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 218 Q C 2.551 178.506 176.000 -0.076 0.000 0.974 218 Q CA 1.498 57.280 55.803 -0.035 0.000 0.840 218 Q CB -0.036 28.689 28.738 -0.021 0.000 0.898 218 Q HN 0.514 nan 8.270 nan 0.000 0.430 219 R N -0.467 119.988 120.500 -0.075 0.000 2.081 219 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 219 R C 2.213 178.275 176.300 -0.397 0.000 1.131 219 R CA 1.096 57.110 56.100 -0.143 0.000 0.960 219 R CB -0.256 30.031 30.300 -0.023 0.000 0.856 219 R HN 0.219 nan 8.270 nan 0.000 0.436 220 A N 1.095 123.657 122.820 -0.431 0.000 1.902 220 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 220 A C 1.881 179.241 177.584 -0.373 0.000 1.181 220 A CA 1.286 52.923 52.037 -0.666 0.000 0.623 220 A CB -0.301 18.582 19.000 -0.194 0.000 0.818 220 A HN 0.290 nan 8.150 nan 0.000 0.443 221 E N -0.716 119.359 120.200 -0.209 0.000 2.150 221 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 221 E C 1.917 178.442 176.600 -0.126 0.000 0.985 221 E CA 0.968 57.286 56.400 -0.137 0.000 0.814 221 E CB -0.194 29.450 29.700 -0.093 0.000 0.752 221 E HN 0.751 nan 8.360 nan 0.000 0.466 222 I N 0.953 121.439 120.570 -0.140 0.000 2.252 222 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 222 I C 1.951 177.995 176.117 -0.122 0.000 1.102 222 I CA 1.012 62.247 61.300 -0.108 0.000 1.385 222 I CB 0.113 38.055 38.000 -0.097 0.000 1.064 222 I HN -0.046 nan 8.210 nan 0.000 0.414 223 R N 1.258 121.640 120.500 -0.197 0.000 2.357 223 R HA -0.035 4.305 4.340 -0.000 0.000 0.202 223 R C 0.452 176.676 176.300 -0.127 0.000 1.047 223 R CA 0.262 56.242 56.100 -0.199 0.000 1.034 223 R CB -0.466 29.607 30.300 -0.379 0.000 0.875 223 R HN 0.460 nan 8.270 nan 0.000 0.473 224 R N 0.109 120.549 120.500 -0.100 0.000 3.651 224 R HA -0.162 4.178 4.340 -0.000 0.000 0.292 224 R C -0.110 176.224 176.300 0.057 0.000 1.161 224 R CA 1.254 57.339 56.100 -0.026 0.000 0.787 224 R CB -1.657 28.650 30.300 0.010 0.000 1.249 224 R HN 0.323 nan 8.270 nan 0.000 0.476 225 M N -2.679 116.911 119.600 -0.018 0.000 2.593 225 M HA 0.474 4.954 4.480 -0.000 0.000 0.290 225 M C 0.446 176.709 176.300 -0.062 0.000 1.244 225 M CA -0.952 54.376 55.300 0.047 0.000 0.857 225 M CB 1.931 34.587 32.600 0.095 0.000 1.738 225 M HN 0.031 nan 8.290 nan 0.000 0.461 226 T N -0.817 113.677 114.554 -0.101 0.000 2.766 226 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 226 T C 1.117 175.800 174.700 -0.029 0.000 1.024 226 T CA -0.636 61.385 62.100 -0.131 0.000 1.018 226 T CB 0.787 69.526 68.868 -0.213 0.000 1.002 226 T HN 0.521 nan 8.240 nan 0.000 0.532 227 V N 1.164 121.072 119.914 -0.010 0.000 2.358 227 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 227 V C 2.620 178.769 176.094 0.090 0.000 1.047 227 V CA 1.522 63.891 62.300 0.114 0.000 1.035 227 V CB -1.045 30.884 31.823 0.177 0.000 0.658 227 V HN 0.817 nan 8.190 nan 0.000 0.452 228 I N 0.218 120.803 120.570 0.025 0.000 2.202 228 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 228 I C 2.683 178.786 176.117 -0.023 0.000 1.091 228 I CA 2.034 63.342 61.300 0.014 0.000 1.368 228 I CB -0.325 37.685 38.000 0.017 0.000 1.058 228 I HN 0.415 nan 8.210 nan 0.000 0.410 229 E N 0.563 120.689 120.200 -0.122 0.000 2.072 229 E HA -0.285 4.065 4.350 -0.000 0.000 0.191 229 E C 2.318 178.890 176.600 -0.047 0.000 0.985 229 E CA 1.270 57.550 56.400 -0.200 0.000 0.801 229 E CB -0.222 29.122 29.700 -0.594 0.000 0.750 229 E HN 0.559 nan 8.360 nan 0.000 0.452 230 Y N 0.270 120.502 120.300 -0.113 0.000 2.200 230 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 230 Y C 0.468 176.344 175.900 -0.040 0.000 1.137 230 Y CA 1.387 59.446 58.100 -0.068 0.000 1.163 230 Y CB 0.555 38.982 38.460 -0.056 0.000 0.988 230 Y HN -0.056 nan 8.280 nan 0.000 0.518 231 D N -0.504 119.793 120.400 -0.173 0.000 2.429 231 D HA 0.192 4.832 4.640 -0.000 0.000 0.255 231 D C -2.204 174.050 176.300 -0.076 0.000 1.257 231 D CA -2.050 51.812 54.000 -0.230 0.000 0.890 231 D CB 1.183 41.827 40.800 -0.260 0.000 1.267 231 D HN 0.051 nan 8.370 nan 0.000 0.521 232 P HA -0.110 nan 4.420 nan 0.000 0.221 232 P C 1.137 178.428 177.300 -0.016 0.000 1.150 232 P CA 0.516 63.606 63.100 -0.015 0.000 0.800 232 P CB 0.642 32.341 31.700 -0.002 0.000 0.787 233 K N 0.423 120.801 120.400 -0.036 0.000 2.057 233 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 233 K C 1.478 178.066 176.600 -0.020 0.000 1.050 233 K CA 0.543 56.813 56.287 -0.029 0.000 0.935 233 K CB -1.012 31.463 32.500 -0.041 0.000 0.715 233 K HN 0.095 nan 8.250 nan 0.000 0.439 234 A N 2.189 124.996 122.820 -0.023 0.000 2.547 234 A HA -0.091 4.229 4.320 -0.000 0.000 0.233 234 A C 1.319 178.904 177.584 0.001 0.000 1.067 234 A CA 0.287 52.319 52.037 -0.008 0.000 0.763 234 A CB 0.226 19.226 19.000 -0.000 0.000 1.007 234 A HN 0.227 nan 8.150 nan 0.000 0.506 235 K N -0.173 120.225 120.400 -0.002 0.000 2.097 235 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 235 K C 2.057 178.644 176.600 -0.021 0.000 1.050 235 K CA 1.818 58.100 56.287 -0.007 0.000 0.938 235 K CB -0.025 32.469 32.500 -0.009 0.000 0.718 235 K HN 0.797 nan 8.250 nan 0.000 0.442 236 Q N 0.385 120.171 119.800 -0.023 0.000 2.167 236 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 236 Q C 1.579 177.578 176.000 -0.002 0.000 0.970 236 Q CA 1.659 57.422 55.803 -0.068 0.000 0.855 236 Q CB -0.123 28.600 28.738 -0.024 0.000 0.911 236 Q HN 0.325 nan 8.270 nan 0.000 0.438 237 A N 0.284 123.144 122.820 0.067 0.000 1.969 237 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 237 A C 1.715 179.343 177.584 0.074 0.000 1.169 237 A CA 1.603 53.710 52.037 0.116 0.000 0.635 237 A CB -0.511 18.529 19.000 0.067 0.000 0.810 237 A HN 0.434 nan 8.150 nan 0.000 0.445 238 D N -0.145 120.268 120.400 0.022 0.000 2.117 238 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 238 D C 1.836 178.126 176.300 -0.017 0.000 0.982 238 D CA 1.096 55.098 54.000 0.004 0.000 0.828 238 D CB -0.244 40.556 40.800 0.001 0.000 0.967 238 D HN 0.403 nan 8.370 nan 0.000 0.464 239 E N 0.209 120.379 120.200 -0.051 0.000 2.077 239 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 239 E C 2.134 178.645 176.600 -0.148 0.000 0.989 239 E CA 0.659 57.021 56.400 -0.063 0.000 0.800 239 E CB -0.359 29.258 29.700 -0.138 0.000 0.746 239 E HN 0.430 nan 8.360 nan 0.000 0.452 240 Y N 1.077 121.344 120.300 -0.054 0.000 2.352 240 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 240 Y C 2.392 178.212 175.900 -0.134 0.000 1.136 240 Y CA 0.760 58.802 58.100 -0.097 0.000 1.227 240 Y CB -0.151 38.263 38.460 -0.078 0.000 0.991 240 Y HN -0.014 nan 8.280 nan 0.000 0.545 241 R N -0.675 119.840 120.500 0.025 0.000 2.075 241 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 241 R C 2.445 178.686 176.300 -0.098 0.000 1.126 241 R CA 1.089 57.173 56.100 -0.026 0.000 0.963 241 R CB -0.542 29.751 30.300 -0.012 0.000 0.858 241 R HN 0.277 nan 8.270 nan 0.000 0.435 242 A N 1.253 123.973 122.820 -0.166 0.000 1.930 242 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 242 A C 2.085 179.405 177.584 -0.439 0.000 1.175 242 A CA 0.918 52.784 52.037 -0.286 0.000 0.627 242 A CB -0.357 18.439 19.000 -0.339 0.000 0.815 242 A HN 0.217 nan 8.150 nan 0.000 0.443 243 L N -0.356 120.585 121.223 -0.471 0.000 2.056 243 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 243 L C 2.646 179.396 176.870 -0.200 0.000 1.078 243 L CA 2.123 56.762 54.840 -0.334 0.000 0.749 243 L CB -0.659 41.323 42.059 -0.129 0.000 0.901 243 L HN 0.318 nan 8.230 nan 0.000 0.433 244 A N -0.699 122.023 122.820 -0.163 0.000 1.898 244 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 244 A C 2.509 180.007 177.584 -0.143 0.000 1.181 244 A CA 1.539 53.480 52.037 -0.160 0.000 0.620 244 A CB -0.562 18.357 19.000 -0.135 0.000 0.819 244 A HN 0.437 nan 8.150 nan 0.000 0.442 245 R N -0.339 120.090 120.500 -0.118 0.000 2.081 245 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 245 R C 2.167 178.432 176.300 -0.059 0.000 1.131 245 R CA 1.768 57.821 56.100 -0.078 0.000 0.960 245 R CB -0.207 30.051 30.300 -0.070 0.000 0.856 245 R HN 0.502 nan 8.270 nan 0.000 0.436 246 K N -0.305 120.046 120.400 -0.081 0.000 2.097 246 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 246 K C 1.988 178.585 176.600 -0.005 0.000 1.050 246 K CA 1.030 57.297 56.287 -0.034 0.000 0.938 246 K CB 0.023 32.496 32.500 -0.045 0.000 0.718 246 K HN -0.005 nan 8.250 nan 0.000 0.442 247 V N 0.880 120.758 119.914 -0.061 0.000 2.343 247 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 247 V C 2.166 178.293 176.094 0.055 0.000 1.051 247 V CA 1.548 63.817 62.300 -0.051 0.000 1.036 247 V CB -0.221 31.505 31.823 -0.162 0.000 0.654 247 V HN 0.087 nan 8.190 nan 0.000 0.451 248 V N -0.376 119.541 119.914 0.004 0.000 2.358 248 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 248 V C 2.300 178.484 176.094 0.149 0.000 1.047 248 V CA 2.088 64.462 62.300 0.123 0.000 1.035 248 V CB -0.665 31.204 31.823 0.075 0.000 0.658 248 V HN 0.525 nan 8.190 nan 0.000 0.452 249 D N 0.323 120.776 120.400 0.088 0.000 2.117 249 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 249 D C 1.161 177.517 176.300 0.095 0.000 0.982 249 D CA 0.731 54.779 54.000 0.081 0.000 0.828 249 D CB -0.337 40.494 40.800 0.052 0.000 0.967 249 D HN 0.516 nan 8.370 nan 0.000 0.464 250 N N 0.659 119.426 118.700 0.112 0.000 2.440 250 N HA -0.089 4.651 4.740 -0.000 0.000 0.265 250 N C 0.349 175.936 175.510 0.128 0.000 1.239 250 N CA 0.171 53.295 53.050 0.124 0.000 0.909 250 N CB 0.769 39.354 38.487 0.163 0.000 1.066 250 N HN -0.257 nan 8.380 nan 0.000 0.474 251 K N 2.944 123.401 120.400 0.094 0.000 2.358 251 K HA 0.274 4.594 4.320 -0.000 0.000 0.200 251 K C -0.670 175.966 176.600 0.060 0.000 1.030 251 K CA -0.289 56.043 56.287 0.075 0.000 1.097 251 K CB 0.011 32.546 32.500 0.058 0.000 0.862 251 K HN 0.594 nan 8.250 nan 0.000 0.534 252 L N 1.733 122.995 121.223 0.066 0.000 2.265 252 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 252 L C -1.478 175.414 176.870 0.036 0.000 1.058 252 L CA -0.226 54.643 54.840 0.048 0.000 0.809 252 L CB 0.605 42.695 42.059 0.051 0.000 1.179 252 L HN 0.004 nan 8.230 nan 0.000 0.429 253 L N 6.686 127.918 121.223 0.015 0.000 2.376 253 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 253 L C -0.974 175.890 176.870 -0.010 0.000 0.987 253 L CA -0.869 53.965 54.840 -0.009 0.000 0.828 253 L CB 2.005 44.053 42.059 -0.017 0.000 1.249 253 L HN 0.513 nan 8.230 nan 0.000 0.409 254 V N 0.952 120.857 119.914 -0.016 0.000 2.760 254 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 254 V C -0.190 175.892 176.094 -0.021 0.000 1.077 254 V CA -0.744 61.549 62.300 -0.012 0.000 0.910 254 V CB 1.977 33.799 31.823 -0.001 0.000 1.008 254 V HN 0.555 nan 8.190 nan 0.000 0.424 255 I N 6.453 127.012 120.570 -0.019 0.000 2.533 255 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 255 I C -1.697 174.408 176.117 -0.020 0.000 1.109 255 I CA -1.245 60.041 61.300 -0.024 0.000 1.412 255 I CB 1.513 39.501 38.000 -0.021 0.000 1.396 255 I HN 0.576 nan 8.210 nan 0.000 0.543 256 P HA 0.140 nan 4.420 nan 0.000 0.277 256 P C -1.228 176.062 177.300 -0.017 0.000 1.240 256 P CA -0.468 62.621 63.100 -0.018 0.000 0.798 256 P CB 0.696 32.382 31.700 -0.023 0.000 0.979 257 N N 2.402 121.096 118.700 -0.010 0.000 2.469 257 N HA 0.297 5.037 4.740 -0.000 0.000 0.253 257 N C -2.472 173.033 175.510 -0.008 0.000 0.970 257 N CA -1.534 51.511 53.050 -0.009 0.000 0.940 257 N CB 0.757 39.242 38.487 -0.003 0.000 1.128 257 N HN 0.257 nan 8.380 nan 0.000 0.503 258 P HA 0.079 nan 4.420 nan 0.000 0.271 258 P C -0.282 177.016 177.300 -0.003 0.000 1.220 258 P CA -0.078 63.013 63.100 -0.015 0.000 0.768 258 P CB 0.584 32.267 31.700 -0.029 0.000 0.848 259 I N -0.133 120.440 120.570 0.005 0.000 2.764 259 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 259 I C 0.629 176.761 176.117 0.025 0.000 1.045 259 I CA -0.659 60.652 61.300 0.018 0.000 1.340 259 I CB 0.727 38.744 38.000 0.030 0.000 1.436 259 I HN 0.235 nan 8.210 nan 0.000 0.567 260 T N 1.662 116.234 114.554 0.031 0.000 2.849 260 T HA 0.264 4.613 4.350 -0.000 0.000 0.284 260 T C 1.166 175.900 174.700 0.056 0.000 1.004 260 T CA -0.826 61.297 62.100 0.039 0.000 1.021 260 T CB 1.094 69.981 68.868 0.031 0.000 1.013 260 T HN 0.612 nan 8.240 nan 0.000 0.527 261 M N 0.734 120.374 119.600 0.067 0.000 2.132 261 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 261 M C 1.438 177.771 176.300 0.054 0.000 1.065 261 M CA 1.390 56.736 55.300 0.077 0.000 1.122 261 M CB -1.644 31.002 32.600 0.076 0.000 1.365 261 M HN 0.605 nan 8.290 nan 0.000 0.411 262 D N 0.802 121.227 120.400 0.041 0.000 2.117 262 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 262 D C 2.057 178.377 176.300 0.033 0.000 0.987 262 D CA 1.068 55.087 54.000 0.031 0.000 0.829 262 D CB -0.257 40.557 40.800 0.024 0.000 0.961 262 D HN 0.450 nan 8.370 nan 0.000 0.460 263 E N -0.097 120.125 120.200 0.036 0.000 2.110 263 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 263 E C 2.142 178.773 176.600 0.051 0.000 0.988 263 E CA 0.344 56.767 56.400 0.039 0.000 0.804 263 E CB -0.144 29.579 29.700 0.039 0.000 0.745 263 E HN 0.204 nan 8.360 nan 0.000 0.458 264 L N 1.364 122.622 121.223 0.060 0.000 2.141 264 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 264 L C 2.000 178.908 176.870 0.064 0.000 1.094 264 L CA 1.564 56.447 54.840 0.072 0.000 0.763 264 L CB 0.004 42.115 42.059 0.087 0.000 0.908 264 L HN 0.002 nan 8.230 nan 0.000 0.437 265 E N -0.478 119.751 120.200 0.049 0.000 2.072 265 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 265 E C 2.040 178.663 176.600 0.039 0.000 0.985 265 E CA 1.449 57.872 56.400 0.038 0.000 0.801 265 E CB -0.023 29.693 29.700 0.027 0.000 0.750 265 E HN 0.568 nan 8.360 nan 0.000 0.452 266 E N 0.328 120.549 120.200 0.036 0.000 2.204 266 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 266 E C 2.137 178.765 176.600 0.047 0.000 0.989 266 E CA 0.533 56.949 56.400 0.027 0.000 0.824 266 E CB 0.030 29.741 29.700 0.017 0.000 0.756 266 E HN 0.309 nan 8.360 nan 0.000 0.477 267 L N 0.455 121.727 121.223 0.081 0.000 2.056 267 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 267 L C 2.440 179.420 176.870 0.184 0.000 1.078 267 L CA 0.957 55.885 54.840 0.147 0.000 0.749 267 L CB -0.494 41.651 42.059 0.145 0.000 0.901 267 L HN 0.163 nan 8.230 nan 0.000 0.433 268 L N -1.055 120.241 121.223 0.122 0.000 2.093 268 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 268 L C 2.631 179.560 176.870 0.098 0.000 1.085 268 L CA 1.157 56.064 54.840 0.112 0.000 0.755 268 L CB -0.492 41.610 42.059 0.071 0.000 0.904 268 L HN 0.286 nan 8.230 nan 0.000 0.435 269 M N -0.034 119.603 119.600 0.061 0.000 2.132 269 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 269 M C 2.200 178.497 176.300 -0.004 0.000 1.065 269 M CA 1.775 57.091 55.300 0.027 0.000 1.122 269 M CB 0.065 32.672 32.600 0.012 0.000 1.365 269 M HN 0.197 nan 8.290 nan 0.000 0.411 270 E N -0.436 119.741 120.200 -0.038 0.000 2.028 270 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 270 E C 1.690 178.158 176.600 -0.221 0.000 0.988 270 E CA 1.649 57.944 56.400 -0.174 0.000 0.799 270 E CB -0.122 29.401 29.700 -0.294 0.000 0.755 270 E HN 0.534 nan 8.360 nan 0.000 0.447 271 F N 0.497 120.449 119.950 0.002 0.000 2.146 271 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 271 F C 1.589 177.390 175.800 0.001 0.000 1.096 271 F CA 0.729 58.729 58.000 0.000 0.000 1.275 271 F CB -0.157 38.843 39.000 0.002 0.000 1.008 271 F HN -0.005 nan 8.300 nan 0.000 0.480 272 G N 0.000 108.904 108.800 0.173 0.000 5.446 272 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 272 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 272 G CA 0.000 45.161 45.100 0.101 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925