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 3ik0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KA 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 0.000 176.366 176.300 0.111 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 L N 1.522 122.825 121.223 0.135 0.000 2.021 2 L HA -0.219 4.118 4.340 -0.004 0.000 0.215 2 L C 2.042 179.090 176.870 0.295 0.000 1.074 2 L CA 2.834 57.792 54.840 0.196 0.000 0.760 2 L CB -0.230 41.939 42.059 0.183 0.000 0.889 2 L HN 0.871 nan 8.230 nan 0.000 0.433 3 E N -1.199 119.157 120.200 0.260 0.000 2.502 3 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 3 E C 1.819 178.610 176.600 0.318 0.000 1.062 3 E CA 0.143 56.745 56.400 0.337 0.000 0.867 3 E CB 0.031 29.867 29.700 0.227 0.000 0.888 3 E HN 0.375 nan 8.360 nan 0.000 0.510 4 Q N 1.679 121.598 119.800 0.199 0.000 2.152 4 Q HA -0.109 4.229 4.340 -0.004 0.000 0.206 4 Q C -0.763 175.307 176.000 0.117 0.000 0.985 4 Q CA 2.051 57.934 55.803 0.133 0.000 0.863 4 Q CB -1.017 27.765 28.738 0.073 0.000 0.904 4 Q HN 0.353 nan 8.270 nan 0.000 0.422 5 P HA -0.139 nan 4.420 nan 0.000 0.220 5 P C 0.581 177.976 177.300 0.158 0.000 1.148 5 P CA 1.008 64.131 63.100 0.038 0.000 0.803 5 P CB -0.240 31.325 31.700 -0.224 0.000 0.782 6 Y N 0.583 121.011 120.300 0.213 0.000 2.145 6 Y HA -0.173 4.374 4.550 -0.004 0.000 0.286 6 Y C 1.991 177.946 175.900 0.092 0.000 1.145 6 Y CA 1.522 59.745 58.100 0.205 0.000 1.148 6 Y CB -1.037 37.574 38.460 0.252 0.000 0.981 6 Y HN -0.222 nan 8.280 nan 0.000 0.507 7 L N -0.084 121.173 121.223 0.056 0.000 2.046 7 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 7 L C 2.058 178.858 176.870 -0.116 0.000 1.077 7 L CA 1.587 56.403 54.840 -0.039 0.000 0.747 7 L CB -0.685 41.424 42.059 0.084 0.000 0.896 7 L HN 0.223 nan 8.230 nan 0.000 0.432 8 D N 0.095 120.460 120.400 -0.058 0.000 2.144 8 D HA -0.173 4.465 4.640 -0.004 0.000 0.200 8 D C 2.254 178.454 176.300 -0.166 0.000 0.978 8 D CA 0.872 54.830 54.000 -0.071 0.000 0.833 8 D CB -0.120 40.678 40.800 -0.004 0.000 0.961 8 D HN 0.245 nan 8.370 nan 0.000 0.470 9 L N 0.737 121.813 121.223 -0.245 0.000 2.012 9 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 9 L C 2.257 178.862 176.870 -0.441 0.000 1.073 9 L CA 1.565 56.112 54.840 -0.489 0.000 0.748 9 L CB -0.302 41.476 42.059 -0.468 0.000 0.891 9 L HN -0.024 nan 8.230 nan 0.000 0.431 10 A N -0.253 122.297 122.820 -0.450 0.000 1.908 10 A HA -0.281 4.036 4.320 -0.004 0.000 0.218 10 A C 2.393 179.837 177.584 -0.233 0.000 1.181 10 A CA 2.055 53.878 52.037 -0.357 0.000 0.627 10 A CB -0.550 18.225 19.000 -0.374 0.000 0.818 10 A HN 0.429 nan 8.150 nan 0.000 0.445 11 K N -0.246 120.035 120.400 -0.199 0.000 2.155 11 K HA -0.124 4.194 4.320 -0.004 0.000 0.203 11 K C 2.147 178.654 176.600 -0.155 0.000 1.052 11 K CA 1.502 57.701 56.287 -0.146 0.000 0.948 11 K CB -0.158 32.278 32.500 -0.106 0.000 0.728 11 K HN 0.485 nan 8.250 nan 0.000 0.448 12 K N 0.522 120.813 120.400 -0.182 0.000 2.057 12 K HA -0.085 4.233 4.320 -0.004 0.000 0.206 12 K C 1.816 178.307 176.600 -0.181 0.000 1.050 12 K CA 1.110 57.296 56.287 -0.169 0.000 0.935 12 K CB 0.119 32.509 32.500 -0.184 0.000 0.715 12 K HN -0.042 nan 8.250 nan 0.000 0.439 13 V N 1.635 121.423 119.914 -0.210 0.000 2.515 13 V HA -0.199 3.919 4.120 -0.004 0.000 0.250 13 V C 2.230 178.219 176.094 -0.174 0.000 1.058 13 V CA 1.226 63.427 62.300 -0.166 0.000 1.064 13 V CB -0.245 31.484 31.823 -0.156 0.000 0.675 13 V HN 0.357 nan 8.190 nan 0.000 0.461 14 L N -0.314 120.794 121.223 -0.192 0.000 2.093 14 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 14 L C 2.072 178.787 176.870 -0.258 0.000 1.085 14 L CA 1.571 56.270 54.840 -0.234 0.000 0.755 14 L CB -0.329 41.626 42.059 -0.174 0.000 0.904 14 L HN 0.384 nan 8.230 nan 0.000 0.435 15 D N -0.976 119.310 120.400 -0.190 0.000 2.338 15 D HA -0.049 4.589 4.640 -0.004 0.000 0.208 15 D C 1.298 177.508 176.300 -0.150 0.000 0.997 15 D CA 0.707 54.612 54.000 -0.158 0.000 0.880 15 D CB 0.363 41.095 40.800 -0.113 0.000 0.980 15 D HN 0.456 nan 8.370 nan 0.000 0.509 16 E N 0.241 120.344 120.200 -0.160 0.000 2.676 16 E HA 0.241 4.589 4.350 -0.004 0.000 0.222 16 E C 0.969 177.415 176.600 -0.256 0.000 0.968 16 E CA -0.279 56.020 56.400 -0.168 0.000 1.090 16 E CB 1.004 30.625 29.700 -0.131 0.000 1.066 16 E HN -0.059 nan 8.360 nan 0.000 0.496 17 G N 1.270 109.959 108.800 -0.185 0.000 2.491 17 G HA2 0.050 4.008 3.960 -0.004 0.000 0.238 17 G HA3 0.050 4.008 3.960 -0.004 0.000 0.238 17 G C -0.680 174.215 174.900 -0.009 0.000 1.277 17 G CA -0.101 44.947 45.100 -0.086 0.000 0.851 17 G HN 0.176 nan 8.290 nan 0.000 0.573 18 H N 0.269 119.464 119.070 0.210 0.000 2.620 18 H HA 0.270 4.824 4.556 -0.004 0.000 0.313 18 H C -0.351 175.062 175.328 0.142 0.000 1.075 18 H CA -0.402 55.751 56.048 0.175 0.000 1.397 18 H CB 1.258 31.065 29.762 0.075 0.000 1.446 18 H HN 0.438 nan 8.280 nan 0.000 0.493 19 F N 3.116 123.105 119.950 0.065 0.000 2.427 19 F HA 0.322 4.847 4.527 -0.004 0.000 0.352 19 F C -0.451 175.260 175.800 -0.148 0.000 1.100 19 F CA -0.411 57.427 58.000 -0.270 0.000 1.191 19 F CB 0.344 39.140 39.000 -0.339 0.000 1.128 19 F HN 0.399 nan 8.300 nan 0.000 0.533 20 K N 7.181 126.853 120.400 -1.213 0.000 2.535 20 K HA 0.396 4.714 4.320 -0.004 0.000 0.250 20 K C -2.708 173.220 176.600 -1.119 0.000 0.948 20 K CA -1.939 53.792 56.287 -0.927 0.000 0.796 20 K CB 2.098 34.332 32.500 -0.442 0.000 1.216 20 K HN 0.300 nan 8.250 nan 0.000 0.432 21 P HA -0.013 nan 4.420 nan 0.000 0.266 21 P C -1.135 176.017 177.300 -0.248 0.000 1.195 21 P CA 0.013 62.885 63.100 -0.380 0.000 0.768 21 P CB 0.530 32.142 31.700 -0.146 0.000 0.838 22 D N 0.530 120.850 120.400 -0.133 0.000 2.350 22 D HA 0.241 4.879 4.640 -0.004 0.000 0.245 22 D C 1.134 177.436 176.300 0.003 0.000 1.036 22 D CA -0.667 53.294 54.000 -0.064 0.000 0.848 22 D CB 1.182 41.986 40.800 0.007 0.000 1.307 22 D HN 0.073 nan 8.370 nan 0.000 0.469 23 R N 0.072 120.578 120.500 0.010 0.000 2.159 23 R HA -0.155 4.182 4.340 -0.004 0.000 0.249 23 R C 0.875 177.212 176.300 0.062 0.000 1.136 23 R CA 1.888 58.008 56.100 0.034 0.000 0.951 23 R CB -0.733 29.590 30.300 0.038 0.000 0.876 23 R HN 0.544 nan 8.270 nan 0.000 0.440 24 T N -2.060 112.534 114.554 0.067 0.000 3.477 24 T HA 0.103 4.451 4.350 -0.004 0.000 0.347 24 T C -0.085 174.698 174.700 0.139 0.000 1.567 24 T CA -0.439 61.702 62.100 0.067 0.000 1.169 24 T CB -0.096 68.762 68.868 -0.017 0.000 1.196 24 T HN 0.436 nan 8.240 nan 0.000 0.768 25 H N 0.422 119.499 119.070 0.011 0.000 2.884 25 H HA -0.234 4.319 4.556 -0.005 0.000 0.289 25 H C 0.560 175.897 175.328 0.016 0.000 1.142 25 H CA 1.319 57.380 56.048 0.022 0.000 1.158 25 H CB -1.242 28.551 29.762 0.052 0.000 1.325 25 H HN 0.908 nan 8.280 nan 0.000 0.366 26 T N -3.427 111.177 114.554 0.084 0.000 2.544 26 T HA 0.692 5.040 4.350 -0.004 0.000 0.231 26 T C 0.682 175.438 174.700 0.093 0.000 0.794 26 T CA -0.228 61.924 62.100 0.086 0.000 1.261 26 T CB 2.122 71.058 68.868 0.113 0.000 1.525 26 T HN 0.293 nan 8.240 nan 0.000 0.477 27 G N 0.085 108.958 108.800 0.121 0.000 2.727 27 G HA2 0.645 4.603 3.960 -0.004 0.000 0.289 27 G HA3 0.645 4.603 3.960 -0.004 0.000 0.289 27 G C -1.066 173.785 174.900 -0.081 0.000 1.418 27 G CA -0.263 44.794 45.100 -0.072 0.000 0.818 27 G HN 1.098 nan 8.290 nan 0.000 0.486 28 T N -2.570 111.775 114.554 -0.349 0.000 2.901 28 T HA 0.706 5.054 4.350 -0.004 0.000 0.293 28 T C -1.437 173.069 174.700 -0.322 0.000 1.084 28 T CA -0.712 61.233 62.100 -0.258 0.000 1.008 28 T CB 1.873 70.530 68.868 -0.352 0.000 1.170 28 T HN 0.395 nan 8.240 nan 0.000 0.509 29 Y N 0.993 121.304 120.300 0.019 0.000 2.377 29 Y HA 0.632 5.181 4.550 -0.003 0.000 0.339 29 Y C 0.794 176.696 175.900 0.003 0.000 1.011 29 Y CA -0.347 57.776 58.100 0.039 0.000 1.093 29 Y CB 2.129 40.617 38.460 0.046 0.000 1.201 29 Y HN 1.077 nan 8.280 nan 0.000 0.455 30 S N 3.540 119.335 115.700 0.158 0.000 2.579 30 S HA 0.864 5.332 4.470 -0.004 0.000 0.272 30 S C -1.114 173.568 174.600 0.137 0.000 1.141 30 S CA -0.905 57.365 58.200 0.117 0.000 0.843 30 S CB 1.580 64.844 63.200 0.106 0.000 1.122 30 S HN 0.676 nan 8.310 nan 0.000 0.468 31 I N -1.527 119.110 120.570 0.111 0.000 3.002 31 I HA 0.851 5.018 4.170 -0.004 0.000 0.310 31 I C -1.545 174.739 176.117 0.278 0.000 1.087 31 I CA -1.203 60.210 61.300 0.188 0.000 1.017 31 I CB 1.835 39.880 38.000 0.075 0.000 1.226 31 I HN 0.624 nan 8.210 nan 0.000 0.443 32 F N 2.462 122.489 119.950 0.129 0.000 2.482 32 F HA 0.704 5.229 4.527 -0.003 0.000 0.331 32 F C 0.804 176.684 175.800 0.134 0.000 1.115 32 F CA -0.068 58.004 58.000 0.119 0.000 0.955 32 F CB 1.666 40.724 39.000 0.096 0.000 1.136 32 F HN 0.893 nan 8.300 nan 0.000 0.452 33 G N 2.984 111.587 108.800 -0.329 0.000 2.157 33 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.248 33 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.248 33 G C 0.033 174.897 174.900 -0.060 0.000 0.979 33 G CA 0.218 45.117 45.100 -0.334 0.000 0.650 33 G HN 1.039 nan 8.290 nan 0.000 0.529 34 H N 0.766 119.833 119.070 -0.004 0.000 2.790 34 H HA 0.592 5.146 4.556 -0.004 0.000 0.358 34 H C 0.367 175.759 175.328 0.106 0.000 1.103 34 H CA 0.991 57.067 56.048 0.047 0.000 1.426 34 H CB 0.598 30.384 29.762 0.041 0.000 1.424 34 H HN 0.369 nan 8.280 nan 0.000 0.599 35 Q N 3.952 123.531 119.800 -0.367 0.000 2.375 35 Q HA 0.400 4.738 4.340 -0.004 0.000 0.271 35 Q C -1.285 174.574 176.000 -0.236 0.000 1.074 35 Q CA -0.985 54.679 55.803 -0.231 0.000 0.808 35 Q CB 1.569 30.149 28.738 -0.264 0.000 1.327 35 Q HN 0.674 nan 8.270 nan 0.000 0.441 36 M N 2.328 121.859 119.600 -0.115 0.000 2.598 36 M HA 0.603 5.081 4.480 -0.004 0.000 0.317 36 M C -0.830 175.196 176.300 -0.458 0.000 1.179 36 M CA -0.641 54.516 55.300 -0.238 0.000 0.936 36 M CB 2.258 34.822 32.600 -0.061 0.000 1.713 36 M HN 0.381 nan 8.290 nan 0.000 0.460 37 R N 1.277 121.390 120.500 -0.644 0.000 2.686 37 R HA 0.741 5.079 4.340 -0.004 0.000 0.286 37 R C -1.778 174.099 176.300 -0.706 0.000 0.969 37 R CA -0.550 55.234 56.100 -0.526 0.000 0.898 37 R CB 1.874 31.999 30.300 -0.292 0.000 1.183 37 R HN 0.487 nan 8.270 nan 0.000 0.456 38 F N 0.643 120.591 119.950 -0.002 0.000 2.539 38 F HA 0.174 4.698 4.527 -0.004 0.000 0.328 38 F C -0.104 175.736 175.800 0.068 0.000 1.148 38 F CA -1.049 56.992 58.000 0.067 0.000 0.940 38 F CB 1.768 40.856 39.000 0.148 0.000 1.194 38 F HN 0.377 nan 8.300 nan 0.000 0.438 39 D N 4.407 124.924 120.400 0.196 0.000 2.374 39 D HA 0.163 4.801 4.640 -0.004 0.000 0.240 39 D C 0.928 177.323 176.300 0.158 0.000 1.229 39 D CA 0.151 54.233 54.000 0.138 0.000 0.895 39 D CB 0.848 41.701 40.800 0.089 0.000 1.046 39 D HN 0.610 nan 8.370 nan 0.000 0.498 40 L N 2.783 124.097 121.223 0.152 0.000 2.362 40 L HA -0.139 4.198 4.340 -0.004 0.000 0.219 40 L C 2.268 179.227 176.870 0.149 0.000 1.134 40 L CA 0.784 55.714 54.840 0.149 0.000 0.807 40 L CB -0.421 41.680 42.059 0.071 0.000 0.927 40 L HN 0.381 nan 8.230 nan 0.000 0.447 41 S N -0.971 114.797 115.700 0.113 0.000 2.515 41 S HA -0.062 4.406 4.470 -0.004 0.000 0.231 41 S C 1.660 176.329 174.600 0.114 0.000 0.987 41 S CA 0.388 58.653 58.200 0.108 0.000 0.936 41 S CB -0.047 63.203 63.200 0.082 0.000 0.766 41 S HN 0.288 nan 8.310 nan 0.000 0.528 42 K N 1.420 121.891 120.400 0.119 0.000 2.404 42 K HA 0.415 4.732 4.320 -0.004 0.000 0.194 42 K C 1.032 177.704 176.600 0.119 0.000 1.023 42 K CA 0.602 56.954 56.287 0.108 0.000 1.094 42 K CB 0.231 32.792 32.500 0.103 0.000 0.841 42 K HN 0.561 nan 8.250 nan 0.000 0.523 43 G N 0.962 109.850 108.800 0.147 0.000 2.351 43 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.353 43 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.353 43 G C -1.903 173.106 174.900 0.182 0.000 1.358 43 G CA -1.117 44.075 45.100 0.153 0.000 0.995 43 G HN 0.017 nan 8.290 nan 0.000 0.611 44 F N 2.818 122.767 119.950 -0.003 0.000 2.411 44 F HA 0.636 5.160 4.527 -0.004 0.000 0.355 44 F C -1.456 174.288 175.800 -0.093 0.000 1.117 44 F CA -2.397 55.560 58.000 -0.071 0.000 1.139 44 F CB 2.079 40.931 39.000 -0.247 0.000 1.120 44 F HN 0.182 nan 8.300 nan 0.000 0.493 45 P HA 0.062 nan 4.420 nan 0.000 0.220 45 P C -0.569 176.435 177.300 -0.493 0.000 1.778 45 P CA -0.000 62.810 63.100 -0.483 0.000 0.912 45 P CB 0.014 31.358 31.700 -0.594 0.000 1.861 46 L N 1.334 122.383 121.223 -0.290 0.000 2.315 46 L HA 0.152 4.490 4.340 -0.004 0.000 0.283 46 L C 0.366 177.228 176.870 -0.013 0.000 1.089 46 L CA -0.471 54.268 54.840 -0.169 0.000 0.833 46 L CB 0.023 41.928 42.059 -0.257 0.000 1.170 46 L HN 0.042 nan 8.230 nan 0.000 0.442 47 L N 4.738 125.944 121.223 -0.030 0.000 2.615 47 L HA -0.029 4.309 4.340 -0.004 0.000 0.284 47 L C 1.458 178.453 176.870 0.209 0.000 1.237 47 L CA 0.614 55.476 54.840 0.036 0.000 0.905 47 L CB 0.163 42.162 42.059 -0.099 0.000 1.149 47 L HN 0.838 nan 8.230 nan 0.000 0.499 48 T N -3.720 110.945 114.554 0.185 0.000 3.057 48 T HA -0.066 4.282 4.350 -0.004 0.000 0.254 48 T C 1.471 176.295 174.700 0.206 0.000 1.094 48 T CA 0.523 62.731 62.100 0.181 0.000 1.088 48 T CB -0.134 68.837 68.868 0.171 0.000 0.934 48 T HN 0.755 nan 8.240 nan 0.000 0.497 49 T N -1.182 113.437 114.554 0.108 0.000 3.148 49 T HA 0.249 4.597 4.350 -0.004 0.000 0.253 49 T C 0.377 175.078 174.700 0.001 0.000 1.134 49 T CA -0.148 61.922 62.100 -0.049 0.000 1.051 49 T CB -0.179 68.620 68.868 -0.116 0.000 0.959 49 T HN 0.503 nan 8.240 nan 0.000 0.525 50 K N 0.752 121.199 120.400 0.079 0.000 2.561 50 K HA 0.302 4.620 4.320 -0.004 0.000 0.254 50 K C -1.430 175.233 176.600 0.104 0.000 0.942 50 K CA -0.711 55.634 56.287 0.095 0.000 0.818 50 K CB 1.966 34.510 32.500 0.073 0.000 1.306 50 K HN 0.064 nan 8.250 nan 0.000 0.435 51 K N 2.994 123.459 120.400 0.108 0.000 2.451 51 K HA 0.156 4.473 4.320 -0.004 0.000 0.280 51 K C -1.043 175.639 176.600 0.137 0.000 1.020 51 K CA -0.173 56.197 56.287 0.139 0.000 1.008 51 K CB 0.671 33.228 32.500 0.095 0.000 0.917 51 K HN 0.290 nan 8.250 nan 0.000 0.478 52 V N 7.438 127.454 119.914 0.170 0.000 2.487 52 V HA 0.316 4.434 4.120 -0.004 0.000 0.298 52 V C -2.189 173.862 176.094 -0.071 0.000 1.028 52 V CA -1.865 60.410 62.300 -0.041 0.000 0.860 52 V CB 1.469 33.193 31.823 -0.166 0.000 0.991 52 V HN 0.873 nan 8.190 nan 0.000 0.427 53 P HA 0.108 nan 4.420 nan 0.000 0.273 53 P C 0.353 177.581 177.300 -0.119 0.000 1.319 53 P CA -0.030 63.042 63.100 -0.046 0.000 0.885 53 P CB 0.446 32.164 31.700 0.029 0.000 1.015 54 F N 4.296 124.109 119.950 -0.229 0.000 2.325 54 F HA 0.044 4.569 4.527 -0.004 0.000 0.299 54 F C 2.164 177.849 175.800 -0.191 0.000 1.090 54 F CA 1.673 59.514 58.000 -0.265 0.000 1.392 54 F CB -0.676 38.132 39.000 -0.320 0.000 1.053 54 F HN 0.317 nan 8.300 nan 0.000 0.521 55 G N 1.090 109.798 108.800 -0.153 0.000 2.476 55 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.218 55 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.218 55 G C 1.796 176.568 174.900 -0.213 0.000 1.164 55 G CA 1.350 46.334 45.100 -0.194 0.000 0.768 55 G HN 0.434 nan 8.290 nan 0.000 0.560 56 L N -0.189 120.961 121.223 -0.122 0.000 2.093 56 L HA 0.048 4.386 4.340 -0.004 0.000 0.208 56 L C 2.857 179.683 176.870 -0.075 0.000 1.085 56 L CA 0.464 55.283 54.840 -0.036 0.000 0.755 56 L CB -0.355 41.788 42.059 0.139 0.000 0.904 56 L HN 0.206 nan 8.230 nan 0.000 0.435 57 I N 0.068 120.527 120.570 -0.185 0.000 2.202 57 I HA -0.303 3.865 4.170 -0.004 0.000 0.242 57 I C 2.716 178.632 176.117 -0.335 0.000 1.091 57 I CA 1.327 62.504 61.300 -0.205 0.000 1.368 57 I CB -0.224 37.618 38.000 -0.264 0.000 1.058 57 I HN 0.190 nan 8.210 nan 0.000 0.410 58 K N 0.943 121.001 120.400 -0.570 0.000 2.009 58 K HA -0.233 4.085 4.320 -0.004 0.000 0.210 58 K C 2.310 178.710 176.600 -0.334 0.000 1.049 58 K CA 2.235 58.194 56.287 -0.545 0.000 0.929 58 K CB -0.126 31.940 32.500 -0.723 0.000 0.714 58 K HN 0.395 nan 8.250 nan 0.000 0.440 59 S N 0.102 115.621 115.700 -0.301 0.000 2.387 59 S HA -0.156 4.312 4.470 -0.004 0.000 0.226 59 S C 1.997 176.525 174.600 -0.121 0.000 1.026 59 S CA 1.147 59.191 58.200 -0.260 0.000 0.972 59 S CB -0.209 62.790 63.200 -0.335 0.000 0.814 59 S HN 0.470 nan 8.310 nan 0.000 0.477 60 E N 0.601 120.700 120.200 -0.169 0.000 2.077 60 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 60 E C 2.013 178.244 176.600 -0.615 0.000 0.989 60 E CA 1.231 57.487 56.400 -0.240 0.000 0.800 60 E CB -0.195 29.446 29.700 -0.099 0.000 0.746 60 E HN 0.495 nan 8.360 nan 0.000 0.452 61 L N 0.962 121.911 121.223 -0.456 0.000 2.109 61 L HA -0.087 4.251 4.340 -0.004 0.000 0.207 61 L C 2.228 178.979 176.870 -0.198 0.000 1.086 61 L CA 1.274 55.896 54.840 -0.363 0.000 0.760 61 L CB -0.373 41.586 42.059 -0.165 0.000 0.910 61 L HN 0.202 nan 8.230 nan 0.000 0.437 62 L N -2.181 118.933 121.223 -0.182 0.000 2.083 62 L HA -0.254 4.084 4.340 -0.004 0.000 0.209 62 L C 2.384 178.956 176.870 -0.497 0.000 1.083 62 L CA 1.517 56.213 54.840 -0.239 0.000 0.752 62 L CB -0.821 41.148 42.059 -0.149 0.000 0.899 62 L HN 0.487 nan 8.230 nan 0.000 0.433 63 W N 1.113 122.066 121.300 -0.579 0.000 2.333 63 W HA -0.262 4.396 4.660 -0.004 0.000 0.316 63 W C 2.388 178.692 176.519 -0.357 0.000 1.215 63 W CA 1.486 58.435 57.345 -0.660 0.000 1.278 63 W CB -0.607 28.636 29.460 -0.361 0.000 1.154 63 W HN 0.015 nan 8.180 nan 0.000 0.486 64 F N 0.074 119.819 119.950 -0.341 0.000 2.091 64 F HA -0.228 4.296 4.527 -0.004 0.000 0.299 64 F C 2.211 177.870 175.800 -0.234 0.000 1.103 64 F CA 1.051 58.741 58.000 -0.518 0.000 1.228 64 F CB -1.866 36.696 39.000 -0.729 0.000 0.984 64 F HN -0.177 nan 8.300 nan 0.000 0.477 65 L N -0.528 120.790 121.223 0.157 0.000 2.353 65 L HA -0.183 4.155 4.340 -0.004 0.000 0.220 65 L C 2.140 179.119 176.870 0.181 0.000 1.133 65 L CA 1.510 56.520 54.840 0.283 0.000 0.798 65 L CB -1.634 40.631 42.059 0.344 0.000 0.922 65 L HN 0.357 nan 8.230 nan 0.000 0.445 66 H N -1.517 117.487 119.070 -0.109 0.000 2.548 66 H HA 0.141 4.695 4.556 -0.004 0.000 0.265 66 H C 1.517 176.699 175.328 -0.244 0.000 0.969 66 H CA 0.256 56.193 56.048 -0.185 0.000 1.155 66 H CB 0.388 29.974 29.762 -0.292 0.000 1.394 66 H HN 0.408 nan 8.280 nan 0.000 0.570 67 G N 1.916 110.626 108.800 -0.150 0.000 2.153 67 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.252 67 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.252 67 G C -0.201 174.520 174.900 -0.298 0.000 0.994 67 G CA 0.495 45.467 45.100 -0.213 0.000 0.698 67 G HN 0.420 nan 8.290 nan 0.000 0.521 68 D N 0.033 120.187 120.400 -0.409 0.000 2.302 68 D HA 0.565 5.203 4.640 -0.004 0.000 0.248 68 D C 1.612 177.380 176.300 -0.887 0.000 1.094 68 D CA 0.638 54.356 54.000 -0.469 0.000 0.897 68 D CB 0.993 41.605 40.800 -0.313 0.000 1.200 68 D HN 0.337 nan 8.370 nan 0.000 0.429 69 T N -0.269 114.019 114.554 -0.443 0.000 3.144 69 T HA 0.155 4.503 4.350 -0.004 0.000 0.290 69 T C 0.432 175.249 174.700 0.196 0.000 0.966 69 T CA -0.649 61.218 62.100 -0.389 0.000 0.907 69 T CB -0.094 68.584 68.868 -0.316 0.000 1.152 69 T HN 0.223 nan 8.240 nan 0.000 0.532 70 N N 1.256 120.172 118.700 0.361 0.000 2.434 70 N HA 0.343 5.081 4.740 -0.004 0.000 0.272 70 N C 0.633 176.433 175.510 0.484 0.000 1.040 70 N CA -0.396 52.878 53.050 0.374 0.000 0.956 70 N CB 1.320 39.931 38.487 0.208 0.000 1.108 70 N HN 0.087 nan 8.380 nan 0.000 0.481 71 I N 3.576 124.316 120.570 0.283 0.000 2.700 71 I HA -0.161 4.006 4.170 -0.004 0.000 0.261 71 I C 2.494 178.593 176.117 -0.030 0.000 1.219 71 I CA 0.616 61.942 61.300 0.043 0.000 1.463 71 I CB -0.143 37.933 38.000 0.126 0.000 1.092 71 I HN 0.609 nan 8.210 nan 0.000 0.452 72 R N 0.329 120.855 120.500 0.044 0.000 2.103 72 R HA -0.279 4.059 4.340 -0.004 0.000 0.242 72 R C 2.382 178.675 176.300 -0.012 0.000 1.142 72 R CA 2.049 58.140 56.100 -0.015 0.000 0.960 72 R CB -0.648 29.656 30.300 0.008 0.000 0.858 72 R HN 0.361 nan 8.270 nan 0.000 0.439 73 F N 1.264 121.193 119.950 -0.036 0.000 2.126 73 F HA -0.167 4.358 4.527 -0.004 0.000 0.299 73 F C 1.792 177.539 175.800 -0.089 0.000 1.096 73 F CA 1.515 59.520 58.000 0.007 0.000 1.255 73 F CB -0.100 39.021 39.000 0.202 0.000 0.997 73 F HN -0.000 nan 8.300 nan 0.000 0.479 74 L N -0.273 120.822 121.223 -0.213 0.000 2.027 74 L HA -0.218 4.120 4.340 -0.004 0.000 0.206 74 L C 2.492 179.164 176.870 -0.331 0.000 1.074 74 L CA 1.124 55.755 54.840 -0.348 0.000 0.745 74 L CB -0.881 40.867 42.059 -0.517 0.000 0.898 74 L HN 0.203 nan 8.230 nan 0.000 0.433 75 L N -0.482 120.548 121.223 -0.322 0.000 2.043 75 L HA -0.279 4.059 4.340 -0.004 0.000 0.212 75 L C 2.592 179.265 176.870 -0.328 0.000 1.075 75 L CA 1.446 56.072 54.840 -0.356 0.000 0.752 75 L CB -0.544 41.354 42.059 -0.267 0.000 0.891 75 L HN 0.351 nan 8.230 nan 0.000 0.432 76 Q N -1.157 118.429 119.800 -0.356 0.000 2.437 76 Q HA -0.167 4.171 4.340 -0.004 0.000 0.210 76 Q C 0.998 176.624 176.000 -0.623 0.000 0.972 76 Q CA 0.973 56.504 55.803 -0.454 0.000 0.903 76 Q CB 0.005 28.442 28.738 -0.502 0.000 0.967 76 Q HN 0.622 nan 8.270 nan 0.000 0.486 77 H N -0.816 118.015 119.070 -0.398 0.000 2.542 77 H HA 0.296 4.849 4.556 -0.004 0.000 0.283 77 H C -0.390 174.796 175.328 -0.237 0.000 1.059 77 H CA -0.283 55.565 56.048 -0.334 0.000 1.162 77 H CB 0.525 30.037 29.762 -0.417 0.000 1.539 77 H HN 0.045 nan 8.280 nan 0.000 0.543 78 R N 0.416 120.812 120.500 -0.174 0.000 3.651 78 R HA -0.172 4.166 4.340 -0.004 0.000 0.292 78 R C -0.636 175.592 176.300 -0.119 0.000 1.161 78 R CA 0.285 56.308 56.100 -0.128 0.000 0.787 78 R CB -2.041 28.247 30.300 -0.020 0.000 1.249 78 R HN 0.262 nan 8.270 nan 0.000 0.476 79 N N 0.635 119.189 118.700 -0.242 0.000 2.444 79 N HA 0.133 4.871 4.740 -0.004 0.000 0.262 79 N C 0.240 175.587 175.510 -0.272 0.000 0.974 79 N CA -0.364 52.594 53.050 -0.154 0.000 0.933 79 N CB 0.695 39.112 38.487 -0.117 0.000 1.137 79 N HN 0.213 nan 8.380 nan 0.000 0.498 80 H N 3.649 122.729 119.070 0.017 0.000 2.652 80 H HA 0.110 4.663 4.556 -0.004 0.000 0.274 80 H C 1.577 176.958 175.328 0.087 0.000 1.021 80 H CA 0.132 56.203 56.048 0.038 0.000 1.187 80 H CB 1.144 30.910 29.762 0.007 0.000 1.505 80 H HN 0.657 nan 8.280 nan 0.000 0.530 81 I N -2.593 118.071 120.570 0.156 0.000 2.756 81 I HA -0.129 4.039 4.170 -0.004 0.000 0.262 81 I C 1.134 177.286 176.117 0.059 0.000 1.225 81 I CA 1.195 62.547 61.300 0.086 0.000 1.472 81 I CB -0.265 37.740 38.000 0.007 0.000 1.094 81 I HN 0.010 nan 8.210 nan 0.000 0.454 82 W N 1.468 122.876 121.300 0.179 0.000 3.220 82 W HA 0.191 4.848 4.660 -0.004 0.000 0.328 82 W C 1.579 178.355 176.519 0.428 0.000 1.205 82 W CA -0.314 57.218 57.345 0.310 0.000 1.773 82 W CB 0.024 29.576 29.460 0.154 0.000 1.086 82 W HN 0.055 nan 8.180 nan 0.000 0.622 83 D N 0.942 121.629 120.400 0.478 0.000 2.158 83 D HA -0.216 4.422 4.640 -0.004 0.000 0.197 83 D C 1.668 178.245 176.300 0.462 0.000 0.995 83 D CA 1.646 55.914 54.000 0.446 0.000 0.846 83 D CB -0.062 40.935 40.800 0.328 0.000 0.941 83 D HN 0.118 nan 8.370 nan 0.000 0.456 84 E N -0.306 120.129 120.200 0.392 0.000 2.047 84 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 84 E C 2.132 178.826 176.600 0.158 0.000 0.987 84 E CA 0.633 57.139 56.400 0.177 0.000 0.799 84 E CB -0.432 29.167 29.700 -0.169 0.000 0.752 84 E HN 0.489 nan 8.360 nan 0.000 0.449 85 W N 0.452 121.962 121.300 0.349 0.000 2.392 85 W HA -0.006 4.651 4.660 -0.004 0.000 0.279 85 W C 2.120 178.818 176.519 0.299 0.000 1.225 85 W CA 0.869 58.407 57.345 0.322 0.000 1.233 85 W CB -0.335 29.336 29.460 0.351 0.000 1.122 85 W HN 0.150 nan 8.180 nan 0.000 0.561 86 A N 0.100 123.256 122.820 0.560 0.000 1.872 86 A HA -0.162 4.155 4.320 -0.004 0.000 0.214 86 A C 1.760 179.451 177.584 0.178 0.000 1.187 86 A CA 1.131 53.462 52.037 0.491 0.000 0.614 86 A CB -1.333 18.075 19.000 0.680 0.000 0.826 86 A HN 0.180 nan 8.150 nan 0.000 0.442 87 F N 0.868 120.687 119.950 -0.217 0.000 2.095 87 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 87 F C 2.143 177.702 175.800 -0.400 0.000 1.104 87 F CA 2.157 59.751 58.000 -0.677 0.000 1.232 87 F CB -0.381 38.337 39.000 -0.470 0.000 0.987 87 F HN 0.381 nan 8.300 nan 0.000 0.475 88 E N -0.246 119.899 120.200 -0.092 0.000 2.273 88 E HA -0.261 4.087 4.350 -0.004 0.000 0.198 88 E C 2.115 178.664 176.600 -0.085 0.000 1.002 88 E CA 1.098 57.469 56.400 -0.049 0.000 0.828 88 E CB -0.046 29.724 29.700 0.116 0.000 0.747 88 E HN 0.387 nan 8.360 nan 0.000 0.491 89 K N -0.258 120.124 120.400 -0.030 0.000 2.214 89 K HA -0.060 4.258 4.320 -0.004 0.000 0.201 89 K C 1.950 178.551 176.600 0.001 0.000 1.049 89 K CA 0.463 56.781 56.287 0.052 0.000 0.978 89 K CB -0.207 32.412 32.500 0.199 0.000 0.842 89 K HN 0.284 nan 8.250 nan 0.000 0.474 90 W N 1.457 122.555 121.300 -0.337 0.000 2.388 90 W HA -0.157 4.502 4.660 -0.001 0.000 0.294 90 W C 1.168 177.274 176.519 -0.688 0.000 1.212 90 W CA 0.751 57.722 57.345 -0.623 0.000 1.271 90 W CB -0.260 28.711 29.460 -0.816 0.000 1.126 90 W HN -0.187 nan 8.180 nan 0.000 0.535 91 V N 1.906 121.099 119.914 -1.201 0.000 2.490 91 V HA -0.261 3.857 4.120 -0.004 0.000 0.250 91 V C 1.861 177.527 176.094 -0.713 0.000 1.061 91 V CA 2.028 63.470 62.300 -1.430 0.000 1.064 91 V CB -0.687 30.322 31.823 -1.358 0.000 0.670 91 V HN 0.062 nan 8.190 nan 0.000 0.461 92 K N 0.378 120.525 120.400 -0.420 0.000 2.551 92 K HA 0.109 4.427 4.320 -0.004 0.000 0.204 92 K C 0.622 177.148 176.600 -0.123 0.000 1.033 92 K CA 0.011 56.181 56.287 -0.195 0.000 1.187 92 K CB 0.128 32.566 32.500 -0.102 0.000 0.900 92 K HN 0.622 nan 8.250 nan 0.000 0.499 93 S N -1.397 114.192 115.700 -0.185 0.000 2.739 93 S HA 0.237 4.705 4.470 -0.004 0.000 0.306 93 S C 0.574 175.142 174.600 -0.054 0.000 1.115 93 S CA -0.935 57.236 58.200 -0.049 0.000 0.985 93 S CB 1.525 64.790 63.200 0.108 0.000 1.133 93 S HN 0.001 nan 8.310 nan 0.000 0.541 94 D N 0.683 121.100 120.400 0.029 0.000 2.097 94 D HA -0.128 4.510 4.640 -0.004 0.000 0.195 94 D C 1.568 177.877 176.300 0.015 0.000 0.989 94 D CA 1.558 55.572 54.000 0.024 0.000 0.827 94 D CB -0.240 40.592 40.800 0.052 0.000 0.966 94 D HN 0.795 nan 8.370 nan 0.000 0.456 95 E N 0.181 120.431 120.200 0.084 0.000 2.209 95 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 95 E C 0.378 176.985 176.600 0.011 0.000 0.993 95 E CA 0.270 56.763 56.400 0.155 0.000 0.819 95 E CB -0.342 29.648 29.700 0.484 0.000 0.745 95 E HN 0.214 nan 8.360 nan 0.000 0.477 96 Y N 1.737 121.756 120.300 -0.468 0.000 2.730 96 Y HA 0.027 4.574 4.550 -0.005 0.000 0.357 96 Y C -0.803 175.001 175.900 -0.160 0.000 1.167 96 Y CA 0.205 57.916 58.100 -0.648 0.000 1.579 96 Y CB -0.453 37.360 38.460 -1.079 0.000 1.262 96 Y HN 0.044 nan 8.280 nan 0.000 0.510 97 H N 5.537 124.330 119.070 -0.462 0.000 2.572 97 H HA 0.471 5.024 4.556 -0.005 0.000 0.248 97 H C 0.030 175.085 175.328 -0.456 0.000 1.397 97 H CA -0.030 55.782 56.048 -0.393 0.000 1.319 97 H CB -0.027 29.644 29.762 -0.151 0.000 1.452 97 H HN 0.930 nan 8.280 nan 0.000 0.535 98 G N 3.291 111.615 108.800 -0.793 0.000 2.772 98 G HA2 0.258 4.215 3.960 -0.004 0.000 0.284 98 G HA3 0.258 4.215 3.960 -0.004 0.000 0.284 98 G C -2.736 171.929 174.900 -0.392 0.000 1.217 98 G CA -0.833 43.946 45.100 -0.535 0.000 0.831 98 G HN 0.263 nan 8.290 nan 0.000 0.523 99 P HA 0.365 nan 4.420 nan 0.000 0.278 99 P C -1.057 176.332 177.300 0.147 0.000 1.238 99 P CA -0.338 62.772 63.100 0.017 0.000 0.794 99 P CB 1.064 32.825 31.700 0.101 0.000 0.955 100 D N 1.800 122.281 120.400 0.135 0.000 2.450 100 D HA 0.036 4.674 4.640 -0.004 0.000 0.247 100 D C 0.077 176.533 176.300 0.261 0.000 1.162 100 D CA 0.452 54.554 54.000 0.170 0.000 0.879 100 D CB 0.274 41.125 40.800 0.085 0.000 1.163 100 D HN 0.111 nan 8.370 nan 0.000 0.472 101 M N 2.989 122.730 119.600 0.236 0.000 2.785 101 M HA 0.103 4.580 4.480 -0.004 0.000 0.374 101 M C -0.299 176.152 176.300 0.252 0.000 1.221 101 M CA -0.312 55.170 55.300 0.304 0.000 0.912 101 M CB -0.157 32.528 32.600 0.141 0.000 1.355 101 M HN 0.248 nan 8.290 nan 0.000 0.513 102 T N 1.367 115.998 114.554 0.128 0.000 2.870 102 T HA 0.136 4.484 4.350 -0.004 0.000 0.300 102 T C 0.226 174.934 174.700 0.013 0.000 0.989 102 T CA -0.061 62.077 62.100 0.062 0.000 1.139 102 T CB 0.363 69.230 68.868 -0.002 0.000 0.920 102 T HN 0.364 nan 8.240 nan 0.000 0.537 103 D N 0.959 121.348 120.400 -0.018 0.000 2.697 103 D HA -0.196 4.442 4.640 -0.004 0.000 0.238 103 D C 0.691 176.902 176.300 -0.148 0.000 1.152 103 D CA 0.664 54.576 54.000 -0.147 0.000 0.666 103 D CB -1.626 39.060 40.800 -0.189 0.000 1.037 103 D HN 0.747 nan 8.370 nan 0.000 0.423 104 F N -1.662 118.260 119.950 -0.046 0.000 2.293 104 F HA 0.089 4.613 4.527 -0.005 0.000 0.300 104 F C 2.165 177.936 175.800 -0.049 0.000 1.086 104 F CA 0.852 58.894 58.000 0.071 0.000 1.375 104 F CB -0.627 38.451 39.000 0.130 0.000 1.045 104 F HN 0.072 nan 8.300 nan 0.000 0.516 105 G N -0.191 108.145 108.800 -0.774 0.000 2.404 105 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.215 105 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.215 105 G C 1.415 176.174 174.900 -0.235 0.000 1.174 105 G CA 1.159 45.940 45.100 -0.531 0.000 0.780 105 G HN 0.554 nan 8.290 nan 0.000 0.537 106 H N 0.513 119.405 119.070 -0.296 0.000 2.352 106 H HA 0.022 4.577 4.556 -0.002 0.000 0.299 106 H C 2.733 177.962 175.328 -0.166 0.000 1.097 106 H CA 1.465 57.378 56.048 -0.225 0.000 1.311 106 H CB 0.160 29.765 29.762 -0.262 0.000 1.377 106 H HN 0.268 nan 8.280 nan 0.000 0.504 107 R N -0.507 119.977 120.500 -0.026 0.000 2.275 107 R HA 0.065 4.403 4.340 -0.004 0.000 0.199 107 R C 2.270 178.662 176.300 0.153 0.000 0.989 107 R CA 0.728 56.754 56.100 -0.123 0.000 1.016 107 R CB 0.319 30.194 30.300 -0.709 0.000 0.918 107 R HN 0.159 nan 8.270 nan 0.000 0.473 108 S N 0.977 116.824 115.700 0.246 0.000 2.387 108 S HA -0.112 4.355 4.470 -0.004 0.000 0.226 108 S C 1.570 176.281 174.600 0.186 0.000 1.026 108 S CA 1.152 59.539 58.200 0.311 0.000 0.972 108 S CB 0.086 63.387 63.200 0.169 0.000 0.814 108 S HN 0.268 nan 8.310 nan 0.000 0.477 109 Q N 1.040 120.893 119.800 0.087 0.000 2.123 109 Q HA 0.156 4.494 4.340 -0.004 0.000 0.196 109 Q C 2.149 178.182 176.000 0.054 0.000 0.958 109 Q CA 0.813 56.647 55.803 0.053 0.000 0.841 109 Q CB -0.075 28.659 28.738 -0.005 0.000 0.915 109 Q HN 0.219 nan 8.270 nan 0.000 0.455 110 K N 0.672 121.101 120.400 0.048 0.000 2.001 110 K HA -0.055 4.263 4.320 -0.004 0.000 0.208 110 K C 0.127 176.766 176.600 0.066 0.000 1.048 110 K CA 0.954 57.270 56.287 0.049 0.000 0.932 110 K CB -0.263 32.270 32.500 0.055 0.000 0.715 110 K HN 0.137 nan 8.250 nan 0.000 0.437 111 D N 0.836 121.295 120.400 0.098 0.000 2.427 111 D HA 0.147 4.785 4.640 -0.004 0.000 0.226 111 D C -2.154 174.239 176.300 0.155 0.000 1.076 111 D CA -2.443 51.628 54.000 0.117 0.000 0.849 111 D CB 1.592 42.465 40.800 0.121 0.000 1.052 111 D HN -0.185 nan 8.370 nan 0.000 0.515 112 P HA -0.040 nan 4.420 nan 0.000 0.234 112 P C 0.791 178.134 177.300 0.072 0.000 1.167 112 P CA 0.524 63.670 63.100 0.076 0.000 0.763 112 P CB 0.468 32.194 31.700 0.042 0.000 0.835 113 E N -1.380 118.884 120.200 0.107 0.000 2.075 113 E HA -0.043 4.305 4.350 -0.004 0.000 0.190 113 E C 1.617 178.305 176.600 0.148 0.000 0.969 113 E CA 0.735 57.196 56.400 0.102 0.000 0.815 113 E CB -0.708 29.051 29.700 0.099 0.000 0.776 113 E HN 0.298 nan 8.360 nan 0.000 0.457 114 F N 1.837 121.828 119.950 0.068 0.000 2.325 114 F HA -0.019 4.506 4.527 -0.002 0.000 0.299 114 F C 2.091 177.989 175.800 0.164 0.000 1.090 114 F CA 1.124 59.186 58.000 0.104 0.000 1.392 114 F CB -0.066 38.989 39.000 0.092 0.000 1.053 114 F HN -0.054 nan 8.300 nan 0.000 0.521 115 A N 0.853 123.739 122.820 0.111 0.000 1.883 115 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 115 A C 2.398 180.013 177.584 0.051 0.000 1.186 115 A CA 1.858 53.961 52.037 0.110 0.000 0.624 115 A CB -1.573 17.512 19.000 0.141 0.000 0.822 115 A HN 0.502 nan 8.150 nan 0.000 0.444 116 A N -0.896 121.886 122.820 -0.064 0.000 2.066 116 A HA 0.181 4.499 4.320 -0.004 0.000 0.218 116 A C 2.124 179.682 177.584 -0.043 0.000 1.157 116 A CA 1.392 53.365 52.037 -0.106 0.000 0.670 116 A CB -0.554 18.384 19.000 -0.103 0.000 0.804 116 A HN 0.330 nan 8.150 nan 0.000 0.453 117 V N -1.245 118.628 119.914 -0.069 0.000 2.283 117 V HA -0.248 3.870 4.120 -0.004 0.000 0.243 117 V C 2.350 178.401 176.094 -0.073 0.000 1.039 117 V CA 1.972 64.232 62.300 -0.066 0.000 1.016 117 V CB -1.096 30.687 31.823 -0.067 0.000 0.650 117 V HN 0.761 nan 8.190 nan 0.000 0.449 118 Y N 1.017 121.112 120.300 -0.342 0.000 2.181 118 Y HA -0.293 4.255 4.550 -0.003 0.000 0.288 118 Y C 2.512 178.302 175.900 -0.184 0.000 1.146 118 Y CA 2.117 60.043 58.100 -0.290 0.000 1.164 118 Y CB -0.694 37.484 38.460 -0.470 0.000 0.982 118 Y HN 0.391 nan 8.280 nan 0.000 0.515 119 H N -0.364 118.413 119.070 -0.489 0.000 2.426 119 H HA -0.137 4.417 4.556 -0.004 0.000 0.298 119 H C 2.019 177.139 175.328 -0.348 0.000 1.107 119 H CA 1.991 57.754 56.048 -0.474 0.000 1.298 119 H CB 0.013 29.637 29.762 -0.230 0.000 1.377 119 H HN 0.396 nan 8.280 nan 0.000 0.519 120 E N -0.000 120.136 120.200 -0.107 0.000 2.166 120 E HA -0.053 4.295 4.350 -0.004 0.000 0.192 120 E C 1.833 178.421 176.600 -0.021 0.000 0.967 120 E CA 0.554 56.922 56.400 -0.054 0.000 0.840 120 E CB 0.173 29.868 29.700 -0.009 0.000 0.795 120 E HN 0.331 nan 8.360 nan 0.000 0.470 121 E N -0.070 120.140 120.200 0.016 0.000 2.150 121 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 121 E C 1.858 178.575 176.600 0.195 0.000 0.985 121 E CA 0.934 57.461 56.400 0.212 0.000 0.814 121 E CB -0.212 29.732 29.700 0.407 0.000 0.752 121 E HN 0.276 nan 8.360 nan 0.000 0.466 122 M N 0.485 119.912 119.600 -0.289 0.000 2.319 122 M HA 0.036 4.514 4.480 -0.004 0.000 0.265 122 M C 1.890 178.091 176.300 -0.165 0.000 1.068 122 M CA 1.156 56.146 55.300 -0.516 0.000 1.118 122 M CB -0.075 31.827 32.600 -1.163 0.000 1.395 122 M HN 0.015 nan 8.290 nan 0.000 0.435 123 A N -0.200 122.531 122.820 -0.148 0.000 1.929 123 A HA -0.109 4.209 4.320 -0.004 0.000 0.216 123 A C 2.138 179.727 177.584 0.009 0.000 1.176 123 A CA 1.500 53.496 52.037 -0.067 0.000 0.628 123 A CB -0.475 18.480 19.000 -0.074 0.000 0.816 123 A HN 0.554 nan 8.150 nan 0.000 0.444 124 K N -1.400 119.036 120.400 0.061 0.000 2.025 124 K HA -0.084 4.233 4.320 -0.004 0.000 0.207 124 K C 1.759 178.397 176.600 0.063 0.000 1.049 124 K CA 1.501 57.833 56.287 0.075 0.000 0.933 124 K CB -0.344 32.247 32.500 0.153 0.000 0.714 124 K HN 0.455 nan 8.250 nan 0.000 0.438 125 F N 2.827 122.791 119.950 0.024 0.000 2.069 125 F HA -0.261 4.264 4.527 -0.003 0.000 0.298 125 F C 1.631 177.440 175.800 0.014 0.000 1.113 125 F CA 1.749 59.747 58.000 -0.003 0.000 1.214 125 F CB -0.301 38.833 39.000 0.224 0.000 0.978 125 F HN 0.023 nan 8.300 nan 0.000 0.474 126 D N 0.198 120.590 120.400 -0.012 0.000 2.092 126 D HA -0.230 4.408 4.640 -0.004 0.000 0.193 126 D C 1.941 178.160 176.300 -0.135 0.000 0.994 126 D CA 1.866 55.810 54.000 -0.093 0.000 0.828 126 D CB -0.832 40.002 40.800 0.057 0.000 0.963 126 D HN 0.448 nan 8.370 nan 0.000 0.450 127 D N 0.036 120.393 120.400 -0.071 0.000 2.123 127 D HA -0.147 4.491 4.640 -0.004 0.000 0.196 127 D C 2.072 178.353 176.300 -0.031 0.000 0.992 127 D CA 1.023 55.015 54.000 -0.013 0.000 0.833 127 D CB 0.080 40.889 40.800 0.015 0.000 0.954 127 D HN -0.020 nan 8.370 nan 0.000 0.455 128 R N -0.499 119.887 120.500 -0.190 0.000 2.075 128 R HA -0.056 4.282 4.340 -0.004 0.000 0.232 128 R C 2.328 178.498 176.300 -0.216 0.000 1.126 128 R CA 1.034 56.923 56.100 -0.352 0.000 0.963 128 R CB -0.240 29.569 30.300 -0.820 0.000 0.858 128 R HN 0.111 nan 8.270 nan 0.000 0.435 129 V N 1.167 120.973 119.914 -0.181 0.000 2.332 129 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 129 V C 2.223 178.246 176.094 -0.118 0.000 1.055 129 V CA 1.646 63.899 62.300 -0.078 0.000 1.038 129 V CB -0.344 31.292 31.823 -0.312 0.000 0.651 129 V HN 0.354 nan 8.190 nan 0.000 0.450 130 L N -1.047 120.049 121.223 -0.212 0.000 2.131 130 L HA -0.180 4.157 4.340 -0.004 0.000 0.210 130 L C 2.178 178.761 176.870 -0.478 0.000 1.092 130 L CA 1.740 56.356 54.840 -0.373 0.000 0.759 130 L CB -0.361 41.385 42.059 -0.521 0.000 0.903 130 L HN 0.487 nan 8.230 nan 0.000 0.435 131 H N -3.618 115.411 119.070 -0.068 0.000 3.017 131 H HA 0.130 4.684 4.556 -0.004 0.000 0.255 131 H C -0.054 175.252 175.328 -0.035 0.000 0.990 131 H CA -0.312 55.704 56.048 -0.054 0.000 1.205 131 H CB 0.720 30.440 29.762 -0.069 0.000 1.460 131 H HN -0.013 nan 8.280 nan 0.000 0.478 132 D N 0.626 121.062 120.400 0.061 0.000 2.427 132 D HA 0.037 4.675 4.640 -0.004 0.000 0.226 132 D C 0.195 176.559 176.300 0.106 0.000 1.076 132 D CA -0.236 53.806 54.000 0.071 0.000 0.849 132 D CB 0.872 41.690 40.800 0.029 0.000 1.052 132 D HN 0.050 nan 8.370 nan 0.000 0.515 133 D N 2.826 123.271 120.400 0.075 0.000 2.097 133 D HA -0.150 4.488 4.640 -0.004 0.000 0.195 133 D C 1.828 178.169 176.300 0.068 0.000 0.989 133 D CA 1.495 55.530 54.000 0.059 0.000 0.827 133 D CB -0.107 40.718 40.800 0.041 0.000 0.966 133 D HN 0.552 nan 8.370 nan 0.000 0.456 134 A N -0.031 122.839 122.820 0.083 0.000 1.972 134 A HA -0.166 4.152 4.320 -0.004 0.000 0.219 134 A C 2.098 179.744 177.584 0.103 0.000 1.169 134 A CA 1.000 53.083 52.037 0.077 0.000 0.635 134 A CB -0.875 18.176 19.000 0.086 0.000 0.810 134 A HN 0.261 nan 8.150 nan 0.000 0.446 135 F N 0.581 120.537 119.950 0.010 0.000 2.163 135 F HA 0.095 4.620 4.527 -0.004 0.000 0.297 135 F C 2.537 178.345 175.800 0.014 0.000 1.094 135 F CA 0.936 58.962 58.000 0.043 0.000 1.290 135 F CB -0.389 38.614 39.000 0.004 0.000 1.017 135 F HN 0.249 nan 8.300 nan 0.000 0.483 136 A N 0.699 123.593 122.820 0.123 0.000 1.892 136 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 136 A C 2.429 179.986 177.584 -0.045 0.000 1.188 136 A CA 2.235 54.282 52.037 0.017 0.000 0.631 136 A CB -1.664 17.356 19.000 0.034 0.000 0.822 136 A HN 0.515 nan 8.150 nan 0.000 0.447 137 A N -0.528 122.266 122.820 -0.043 0.000 1.883 137 A HA -0.212 4.105 4.320 -0.004 0.000 0.217 137 A C 2.117 179.609 177.584 -0.153 0.000 1.186 137 A CA 2.587 54.583 52.037 -0.069 0.000 0.624 137 A CB -0.433 18.538 19.000 -0.049 0.000 0.822 137 A HN 0.457 nan 8.150 nan 0.000 0.444 138 K N -1.635 118.592 120.400 -0.288 0.000 2.031 138 K HA -0.044 4.273 4.320 -0.004 0.000 0.205 138 K C 1.333 177.555 176.600 -0.629 0.000 1.049 138 K CA 1.723 57.682 56.287 -0.547 0.000 0.939 138 K CB -0.378 31.630 32.500 -0.820 0.000 0.717 138 K HN 0.561 nan 8.250 nan 0.000 0.438 139 Y N -1.975 118.185 120.300 -0.232 0.000 2.483 139 Y HA 0.339 4.887 4.550 -0.004 0.000 0.258 139 Y C 1.970 177.911 175.900 0.069 0.000 1.083 139 Y CA 0.296 58.336 58.100 -0.099 0.000 1.283 139 Y CB -0.152 38.156 38.460 -0.254 0.000 1.178 139 Y HN 0.113 nan 8.280 nan 0.000 0.515 140 G N -0.592 108.251 108.800 0.071 0.000 2.484 140 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.218 140 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.218 140 G C 0.107 175.113 174.900 0.176 0.000 1.130 140 G CA 0.397 45.567 45.100 0.117 0.000 0.784 140 G HN 0.135 nan 8.290 nan 0.000 0.543 141 D N 0.323 120.791 120.400 0.114 0.000 2.325 141 D HA 0.233 4.871 4.640 -0.004 0.000 0.251 141 D C 1.435 177.804 176.300 0.115 0.000 1.196 141 D CA -0.312 53.748 54.000 0.099 0.000 0.866 141 D CB 1.022 41.834 40.800 0.019 0.000 1.101 141 D HN 0.046 nan 8.370 nan 0.000 0.476 142 L N 3.117 124.421 121.223 0.135 0.000 2.554 142 L HA 0.200 4.538 4.340 -0.004 0.000 0.226 142 L C 1.960 178.828 176.870 -0.003 0.000 1.137 142 L CA 0.319 55.231 54.840 0.119 0.000 0.863 142 L CB -0.483 41.677 42.059 0.169 0.000 0.985 142 L HN 0.725 nan 8.230 nan 0.000 0.451 143 G N 1.201 109.964 108.800 -0.062 0.000 4.026 143 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.309 143 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.309 143 G C 0.323 175.106 174.900 -0.194 0.000 1.411 143 G CA 0.097 45.127 45.100 -0.117 0.000 1.037 143 G HN 0.155 nan 8.290 nan 0.000 0.687 144 L N 1.643 122.743 121.223 -0.205 0.000 2.512 144 L HA 0.571 4.909 4.340 -0.004 0.000 0.247 144 L C 0.191 176.844 176.870 -0.363 0.000 1.204 144 L CA -0.497 54.172 54.840 -0.285 0.000 1.153 144 L CB 0.523 42.418 42.059 -0.273 0.000 1.415 144 L HN 0.282 nan 8.230 nan 0.000 0.406 145 V N -0.880 118.761 119.914 -0.455 0.000 3.181 145 V HA 0.245 4.363 4.120 -0.004 0.000 0.314 145 V C 0.697 176.335 176.094 -0.760 0.000 1.173 145 V CA -0.544 61.358 62.300 -0.663 0.000 1.052 145 V CB 1.991 33.374 31.823 -0.733 0.000 1.123 145 V HN 0.283 nan 8.190 nan 0.000 0.454 146 Y N 1.564 121.351 120.300 -0.855 0.000 2.193 146 Y HA -0.198 4.350 4.550 -0.003 0.000 0.285 146 Y C 2.375 177.607 175.900 -1.114 0.000 1.166 146 Y CA 2.081 59.469 58.100 -1.188 0.000 1.181 146 Y CB -0.935 36.248 38.460 -2.129 0.000 0.976 146 Y HN 0.794 nan 8.280 nan 0.000 0.520 147 G N -0.764 107.551 108.800 -0.808 0.000 2.440 147 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.218 147 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.218 147 G C 1.909 176.619 174.900 -0.316 0.000 1.154 147 G CA 1.489 46.271 45.100 -0.530 0.000 0.767 147 G HN 0.506 nan 8.290 nan 0.000 0.552 148 S N 0.065 115.561 115.700 -0.340 0.000 2.368 148 S HA -0.095 4.372 4.470 -0.004 0.000 0.224 148 S C 2.257 176.810 174.600 -0.079 0.000 1.029 148 S CA 1.627 59.704 58.200 -0.206 0.000 0.988 148 S CB -0.314 62.741 63.200 -0.243 0.000 0.838 148 S HN 0.425 nan 8.310 nan 0.000 0.462 149 Q N -0.215 119.535 119.800 -0.083 0.000 2.123 149 Q HA 0.050 4.388 4.340 -0.004 0.000 0.199 149 Q C 1.771 178.080 176.000 0.515 0.000 0.966 149 Q CA 1.641 57.542 55.803 0.165 0.000 0.845 149 Q CB -0.246 28.582 28.738 0.150 0.000 0.907 149 Q HN 0.693 nan 8.270 nan 0.000 0.439 150 W N 0.251 121.644 121.300 0.156 0.000 2.418 150 W HA 0.027 4.685 4.660 -0.004 0.000 0.292 150 W C 1.583 178.164 176.519 0.102 0.000 1.213 150 W CA 0.746 58.195 57.345 0.173 0.000 1.283 150 W CB -0.063 29.502 29.460 0.174 0.000 1.119 150 W HN 0.080 nan 8.180 nan 0.000 0.542 151 R N -1.377 119.271 120.500 0.246 0.000 2.446 151 R HA 0.400 4.738 4.340 -0.004 0.000 0.254 151 R C 0.473 176.799 176.300 0.043 0.000 0.918 151 R CA 0.621 56.765 56.100 0.073 0.000 1.069 151 R CB 0.647 30.896 30.300 -0.086 0.000 1.194 151 R HN -0.080 nan 8.270 nan 0.000 0.534 152 A N 0.449 123.318 122.820 0.082 0.000 3.106 152 A HA 0.094 4.412 4.320 -0.004 0.000 0.227 152 A C -1.007 176.656 177.584 0.132 0.000 0.920 152 A CA -0.585 51.491 52.037 0.065 0.000 1.088 152 A CB -0.036 18.956 19.000 -0.014 0.000 1.233 152 A HN 0.321 nan 8.150 nan 0.000 0.503 153 W N 2.028 123.337 121.300 0.014 0.000 2.397 153 W HA 0.138 4.796 4.660 -0.003 0.000 0.327 153 W C -0.016 176.525 176.519 0.036 0.000 1.421 153 W CA 0.721 58.084 57.345 0.029 0.000 1.288 153 W CB -0.144 29.336 29.460 0.033 0.000 1.312 153 W HN 0.649 nan 8.180 nan 0.000 0.559 154 H N 4.406 123.423 119.070 -0.089 0.000 2.848 154 H HA 0.163 4.717 4.556 -0.003 0.000 0.317 154 H C 0.247 175.654 175.328 0.132 0.000 1.046 154 H CA 0.626 56.665 56.048 -0.015 0.000 1.470 154 H CB 0.887 30.573 29.762 -0.125 0.000 1.483 154 H HN 0.266 nan 8.280 nan 0.000 0.548 155 T N 1.396 115.766 114.554 -0.307 0.000 2.929 155 T HA 0.159 4.507 4.350 -0.004 0.000 0.284 155 T C 1.630 176.152 174.700 -0.297 0.000 1.014 155 T CA -0.298 61.721 62.100 -0.135 0.000 1.051 155 T CB 1.339 70.179 68.868 -0.046 0.000 1.028 155 T HN 0.751 nan 8.240 nan 0.000 0.485 156 S N 2.010 117.674 115.700 -0.059 0.000 2.428 156 S HA -0.238 4.229 4.470 -0.004 0.000 0.240 156 S C 1.157 175.730 174.600 -0.045 0.000 1.036 156 S CA 1.319 59.512 58.200 -0.011 0.000 1.009 156 S CB -0.776 62.441 63.200 0.029 0.000 0.803 156 S HN 0.873 nan 8.310 nan 0.000 0.486 157 K N 0.727 121.074 120.400 -0.088 0.000 2.500 157 K HA 0.470 4.788 4.320 -0.004 0.000 0.206 157 K C 1.236 177.789 176.600 -0.080 0.000 1.034 157 K CA 0.255 56.507 56.287 -0.058 0.000 1.179 157 K CB -0.112 32.363 32.500 -0.042 0.000 0.884 157 K HN 0.452 nan 8.250 nan 0.000 0.493 158 G N 1.091 109.800 108.800 -0.151 0.000 2.184 158 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.264 158 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.264 158 G C 0.084 174.901 174.900 -0.138 0.000 0.975 158 G CA 0.577 45.621 45.100 -0.094 0.000 0.642 158 G HN 0.453 nan 8.290 nan 0.000 0.536 159 D N -0.550 119.738 120.400 -0.186 0.000 2.511 159 D HA 0.741 5.379 4.640 -0.004 0.000 0.276 159 D C 0.255 176.501 176.300 -0.091 0.000 1.220 159 D CA 0.542 54.485 54.000 -0.095 0.000 1.077 159 D CB 1.385 42.153 40.800 -0.054 0.000 1.126 159 D HN 0.050 nan 8.370 nan 0.000 0.583 160 T N 0.226 114.775 114.554 -0.009 0.000 2.956 160 T HA 0.533 4.881 4.350 -0.004 0.000 0.312 160 T C -1.348 173.389 174.700 0.061 0.000 1.151 160 T CA -0.615 61.512 62.100 0.046 0.000 1.024 160 T CB 0.612 69.510 68.868 0.050 0.000 1.140 160 T HN 0.151 nan 8.240 nan 0.000 0.473 161 I N 3.266 123.905 120.570 0.115 0.000 2.499 161 I HA 0.319 4.487 4.170 -0.004 0.000 0.288 161 I C -0.453 175.726 176.117 0.103 0.000 1.048 161 I CA -0.738 60.614 61.300 0.087 0.000 1.062 161 I CB 1.895 39.930 38.000 0.059 0.000 1.238 161 I HN 0.664 nan 8.210 nan 0.000 0.426 162 D N 5.806 126.244 120.400 0.063 0.000 2.517 162 D HA 0.163 4.800 4.640 -0.004 0.000 0.220 162 D C 1.143 177.490 176.300 0.079 0.000 1.158 162 D CA 0.078 54.114 54.000 0.061 0.000 0.992 162 D CB 0.598 41.415 40.800 0.028 0.000 1.058 162 D HN 0.441 nan 8.370 nan 0.000 0.516 163 Q N 1.852 121.707 119.800 0.091 0.000 2.050 163 Q HA -0.145 4.192 4.340 -0.004 0.000 0.202 163 Q C 1.917 177.960 176.000 0.071 0.000 0.980 163 Q CA 0.821 56.645 55.803 0.036 0.000 0.840 163 Q CB 0.204 28.934 28.738 -0.012 0.000 0.898 163 Q HN 0.530 nan 8.270 nan 0.000 0.424 164 L N 0.278 121.585 121.223 0.140 0.000 2.056 164 L HA -0.102 4.236 4.340 -0.004 0.000 0.207 164 L C 2.205 179.254 176.870 0.298 0.000 1.078 164 L CA 1.445 56.409 54.840 0.206 0.000 0.749 164 L CB -0.772 41.475 42.059 0.315 0.000 0.901 164 L HN 0.346 nan 8.230 nan 0.000 0.433 165 G N -0.472 108.554 108.800 0.377 0.000 2.440 165 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.218 165 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.218 165 G C 1.082 176.100 174.900 0.196 0.000 1.154 165 G CA 0.957 46.328 45.100 0.453 0.000 0.767 165 G HN 0.375 nan 8.290 nan 0.000 0.552 166 D N -0.005 120.466 120.400 0.120 0.000 2.144 166 D HA -0.056 4.581 4.640 -0.004 0.000 0.200 166 D C 2.710 179.028 176.300 0.029 0.000 0.978 166 D CA 0.442 54.477 54.000 0.057 0.000 0.833 166 D CB -0.356 40.460 40.800 0.028 0.000 0.961 166 D HN 0.201 nan 8.370 nan 0.000 0.470 167 V N 1.043 120.975 119.914 0.030 0.000 2.358 167 V HA -0.183 3.935 4.120 -0.004 0.000 0.246 167 V C 2.453 178.496 176.094 -0.084 0.000 1.047 167 V CA 0.940 63.237 62.300 -0.006 0.000 1.035 167 V CB -0.257 31.589 31.823 0.038 0.000 0.658 167 V HN 0.181 nan 8.190 nan 0.000 0.452 168 I N -0.479 120.036 120.570 -0.093 0.000 2.163 168 I HA -0.215 3.952 4.170 -0.004 0.000 0.243 168 I C 2.668 178.709 176.117 -0.127 0.000 1.085 168 I CA 1.353 62.548 61.300 -0.175 0.000 1.347 168 I CB -0.435 37.455 38.000 -0.184 0.000 1.044 168 I HN 0.280 nan 8.210 nan 0.000 0.408 169 E N 0.560 120.723 120.200 -0.061 0.000 2.085 169 E HA -0.234 4.113 4.350 -0.004 0.000 0.194 169 E C 2.198 178.773 176.600 -0.041 0.000 0.994 169 E CA 1.228 57.601 56.400 -0.045 0.000 0.801 169 E CB -0.200 29.497 29.700 -0.005 0.000 0.743 169 E HN 0.455 nan 8.360 nan 0.000 0.453 170 Q N -0.061 119.727 119.800 -0.021 0.000 2.119 170 Q HA -0.046 4.291 4.340 -0.004 0.000 0.201 170 Q C 2.478 178.464 176.000 -0.023 0.000 0.972 170 Q CA 0.612 56.428 55.803 0.021 0.000 0.847 170 Q CB -0.228 28.526 28.738 0.026 0.000 0.903 170 Q HN 0.404 nan 8.270 nan 0.000 0.433 171 I N 0.571 121.083 120.570 -0.097 0.000 2.264 171 I HA -0.308 3.860 4.170 -0.004 0.000 0.248 171 I C 2.155 178.181 176.117 -0.153 0.000 1.111 171 I CA 1.320 62.535 61.300 -0.141 0.000 1.382 171 I CB -0.147 37.708 38.000 -0.243 0.000 1.060 171 I HN 0.131 nan 8.210 nan 0.000 0.418 172 K N -0.045 120.266 120.400 -0.149 0.000 2.167 172 K HA -0.079 4.239 4.320 -0.004 0.000 0.203 172 K C 2.023 178.509 176.600 -0.190 0.000 1.052 172 K CA 1.845 58.036 56.287 -0.160 0.000 0.956 172 K CB -0.033 32.383 32.500 -0.140 0.000 0.735 172 K HN 0.467 nan 8.250 nan 0.000 0.451 173 T N -2.692 111.742 114.554 -0.200 0.000 3.023 173 T HA 0.061 4.409 4.350 -0.004 0.000 0.249 173 T C 0.781 175.120 174.700 -0.602 0.000 1.050 173 T CA 0.165 62.054 62.100 -0.352 0.000 1.088 173 T CB 0.151 68.828 68.868 -0.318 0.000 0.946 173 T HN 0.053 nan 8.240 nan 0.000 0.480 174 H N 1.589 120.582 119.070 -0.129 0.000 2.439 174 H HA 0.297 4.851 4.556 -0.004 0.000 0.230 174 H C -2.018 173.214 175.328 -0.160 0.000 1.420 174 H CA -1.729 54.241 56.048 -0.129 0.000 1.305 174 H CB 1.140 30.860 29.762 -0.071 0.000 1.667 174 H HN 0.273 nan 8.280 nan 0.000 0.515 175 P HA -0.185 nan 4.420 nan 0.000 0.220 175 P C 0.584 177.829 177.300 -0.091 0.000 1.144 175 P CA 1.274 64.232 63.100 -0.237 0.000 0.800 175 P CB 0.145 31.572 31.700 -0.455 0.000 0.772 176 Y N -0.668 119.609 120.300 -0.038 0.000 2.468 176 Y HA 0.252 4.799 4.550 -0.004 0.000 0.268 176 Y C 1.480 177.365 175.900 -0.025 0.000 1.177 176 Y CA -1.382 56.675 58.100 -0.072 0.000 1.265 176 Y CB -1.053 37.365 38.460 -0.069 0.000 1.103 176 Y HN -0.106 nan 8.280 nan 0.000 0.522 177 S N 1.134 116.915 115.700 0.136 0.000 2.558 177 S HA 0.005 4.473 4.470 -0.004 0.000 0.291 177 S C 1.162 175.820 174.600 0.096 0.000 1.306 177 S CA -0.227 58.026 58.200 0.087 0.000 1.056 177 S CB 0.514 63.747 63.200 0.056 0.000 0.836 177 S HN 0.520 nan 8.310 nan 0.000 0.504 178 R N 2.722 123.266 120.500 0.073 0.000 2.426 178 R HA 0.229 4.567 4.340 -0.004 0.000 0.263 178 R C 0.625 176.959 176.300 0.058 0.000 0.961 178 R CA 0.063 56.214 56.100 0.085 0.000 1.086 178 R CB 0.187 30.529 30.300 0.069 0.000 1.186 178 R HN 0.547 nan 8.270 nan 0.000 0.537 179 R N 0.383 120.911 120.500 0.046 0.000 2.659 179 R HA 0.230 4.568 4.340 -0.004 0.000 0.418 179 R C -0.387 175.933 176.300 0.032 0.000 1.076 179 R CA -0.169 55.942 56.100 0.017 0.000 1.093 179 R CB 0.702 30.993 30.300 -0.015 0.000 1.400 179 R HN 0.014 nan 8.270 nan 0.000 0.583 180 L N 2.275 123.552 121.223 0.091 0.000 2.391 180 L HA 0.301 4.639 4.340 -0.004 0.000 0.249 180 L C -0.337 176.628 176.870 0.160 0.000 1.308 180 L CA 0.247 55.182 54.840 0.158 0.000 1.209 180 L CB -0.100 42.114 42.059 0.258 0.000 1.401 180 L HN 0.064 nan 8.230 nan 0.000 0.416 181 I N 1.588 122.171 120.570 0.022 0.000 2.509 181 I HA 0.411 4.578 4.170 -0.004 0.000 0.293 181 I C -0.308 175.685 176.117 -0.207 0.000 1.020 181 I CA -0.561 60.680 61.300 -0.098 0.000 1.088 181 I CB 2.523 40.468 38.000 -0.092 0.000 1.267 181 I HN -0.077 nan 8.210 nan 0.000 0.430 182 V N 4.629 124.268 119.914 -0.457 0.000 2.444 182 V HA 0.351 4.469 4.120 -0.004 0.000 0.294 182 V C 0.074 175.934 176.094 -0.389 0.000 1.022 182 V CA -0.460 61.512 62.300 -0.546 0.000 0.850 182 V CB 1.887 33.093 31.823 -1.028 0.000 0.992 182 V HN 0.829 nan 8.190 nan 0.000 0.426 183 S N 3.330 118.954 115.700 -0.127 0.000 2.549 183 S HA 0.735 5.202 4.470 -0.004 0.000 0.297 183 S C 0.704 175.567 174.600 0.438 0.000 1.115 183 S CA 0.200 58.469 58.200 0.116 0.000 1.059 183 S CB 1.831 65.080 63.200 0.081 0.000 1.046 183 S HN 0.980 nan 8.310 nan 0.000 0.506 184 A N 4.150 127.325 122.820 0.591 0.000 2.430 184 A HA 0.281 4.599 4.320 -0.004 0.000 0.243 184 A C -0.010 177.900 177.584 0.543 0.000 1.254 184 A CA -0.518 51.916 52.037 0.661 0.000 0.914 184 A CB 0.065 19.501 19.000 0.727 0.000 0.998 184 A HN 0.815 nan 8.150 nan 0.000 0.515 185 W N 1.714 123.267 121.300 0.421 0.000 2.278 185 W HA 0.418 5.076 4.660 -0.004 0.000 0.317 185 W C -1.272 175.474 176.519 0.377 0.000 1.030 185 W CA -0.786 56.735 57.345 0.293 0.000 1.334 185 W CB 0.764 30.363 29.460 0.231 0.000 1.215 185 W HN 0.187 nan 8.180 nan 0.000 0.405 186 N N 7.458 126.077 118.700 -0.135 0.000 2.511 186 N HA 0.260 4.998 4.740 -0.004 0.000 0.249 186 N C -1.883 173.486 175.510 -0.235 0.000 0.971 186 N CA -2.080 50.936 53.050 -0.058 0.000 0.938 186 N CB 1.979 40.218 38.487 -0.414 0.000 1.131 186 N HN 0.095 nan 8.380 nan 0.000 0.505 187 P HA -0.157 nan 4.420 nan 0.000 0.217 187 P C 0.921 178.200 177.300 -0.034 0.000 1.148 187 P CA 1.086 64.198 63.100 0.019 0.000 0.828 187 P CB 0.424 32.224 31.700 0.165 0.000 0.783 188 E N -0.423 119.760 120.200 -0.028 0.000 2.150 188 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 188 E C 1.101 177.633 176.600 -0.114 0.000 0.985 188 E CA 1.279 57.651 56.400 -0.046 0.000 0.814 188 E CB -0.316 29.375 29.700 -0.015 0.000 0.752 188 E HN 0.154 nan 8.360 nan 0.000 0.466 189 D N -0.100 120.182 120.400 -0.198 0.000 2.262 189 D HA -0.051 4.587 4.640 -0.004 0.000 0.212 189 D C 2.025 178.180 176.300 -0.241 0.000 0.964 189 D CA 0.461 54.321 54.000 -0.235 0.000 0.875 189 D CB -0.047 40.563 40.800 -0.317 0.000 0.996 189 D HN 0.073 nan 8.370 nan 0.000 0.497 190 V N 1.990 121.706 119.914 -0.331 0.000 2.568 190 V HA -0.166 3.952 4.120 -0.004 0.000 0.253 190 V C -0.701 175.287 176.094 -0.176 0.000 1.072 190 V CA 1.597 63.666 62.300 -0.385 0.000 1.084 190 V CB -1.068 30.312 31.823 -0.738 0.000 0.676 190 V HN 0.158 nan 8.190 nan 0.000 0.469 191 P HA -0.062 nan 4.420 nan 0.000 0.221 191 P C 1.501 178.779 177.300 -0.037 0.000 1.150 191 P CA 1.730 64.807 63.100 -0.038 0.000 0.800 191 P CB -0.025 31.663 31.700 -0.020 0.000 0.787 192 T N -5.482 109.035 114.554 -0.061 0.000 2.987 192 T HA 0.203 4.550 4.350 -0.004 0.000 0.248 192 T C 0.936 175.609 174.700 -0.045 0.000 0.997 192 T CA -0.308 61.766 62.100 -0.044 0.000 1.013 192 T CB -0.778 68.062 68.868 -0.047 0.000 1.077 192 T HN 0.004 nan 8.240 nan 0.000 0.483 193 M N 1.395 120.945 119.600 -0.084 0.000 2.245 193 M HA 0.546 5.023 4.480 -0.004 0.000 0.312 193 M C 1.643 177.929 176.300 -0.024 0.000 1.070 193 M CA 0.244 55.495 55.300 -0.082 0.000 1.162 193 M CB 0.328 32.834 32.600 -0.156 0.000 1.448 193 M HN 0.074 nan 8.290 nan 0.000 0.446 194 A N 2.831 125.660 122.820 0.014 0.000 1.849 194 A HA 0.020 4.338 4.320 -0.004 0.000 0.217 194 A C 1.016 178.657 177.584 0.095 0.000 1.202 194 A CA 1.660 53.759 52.037 0.103 0.000 0.629 194 A CB -0.338 18.768 19.000 0.176 0.000 0.834 194 A HN 0.822 nan 8.150 nan 0.000 0.447 195 L N -0.294 120.935 121.223 0.010 0.000 2.446 195 L HA 0.483 4.821 4.340 -0.004 0.000 0.268 195 L C -2.872 173.964 176.870 -0.057 0.000 0.975 195 L CA -2.052 52.789 54.840 0.003 0.000 0.848 195 L CB 2.017 44.063 42.059 -0.022 0.000 1.225 195 L HN -0.073 nan 8.230 nan 0.000 0.410 196 P HA 0.107 nan 4.420 nan 0.000 0.261 196 P C -2.495 174.857 177.300 0.087 0.000 1.183 196 P CA -0.478 62.549 63.100 -0.122 0.000 0.761 196 P CB -0.089 31.581 31.700 -0.051 0.000 0.785 197 P HA -0.005 nan 4.420 nan 0.000 0.267 197 P C 0.420 177.960 177.300 0.400 0.000 1.205 197 P CA 0.191 63.394 63.100 0.172 0.000 0.765 197 P CB 0.287 32.084 31.700 0.161 0.000 0.828 198 C N 1.619 121.079 119.300 0.266 0.000 2.435 198 C HA -0.087 4.371 4.460 -0.004 0.000 0.279 198 C C 1.046 176.204 174.990 0.279 0.000 1.321 198 C CA 0.696 59.846 59.018 0.220 0.000 1.752 198 C CB -1.732 26.054 27.740 0.077 0.000 1.959 198 C HN 0.644 nan 8.230 nan 0.000 0.500 199 H N 0.210 119.611 119.070 0.551 0.000 2.821 199 H HA 0.167 4.721 4.556 -0.003 0.000 0.262 199 H C 1.098 176.741 175.328 0.524 0.000 1.402 199 H CA -0.348 55.939 56.048 0.397 0.000 1.293 199 H CB 0.436 30.354 29.762 0.259 0.000 1.533 199 H HN 0.150 nan 8.280 nan 0.000 0.528 200 T N 2.510 117.383 114.554 0.531 0.000 2.812 200 T HA -0.034 4.314 4.350 -0.004 0.000 0.264 200 T C 0.507 175.493 174.700 0.477 0.000 1.042 200 T CA 0.673 63.093 62.100 0.533 0.000 1.140 200 T CB 0.228 69.352 68.868 0.426 0.000 0.870 200 T HN 0.279 nan 8.240 nan 0.000 0.445 201 L N 0.718 122.177 121.223 0.394 0.000 2.591 201 L HA 0.457 4.795 4.340 -0.004 0.000 0.257 201 L C -2.143 174.863 176.870 0.228 0.000 0.935 201 L CA -1.018 53.970 54.840 0.247 0.000 0.873 201 L CB 1.676 43.819 42.059 0.141 0.000 1.397 201 L HN 0.376 nan 8.230 nan 0.000 0.414 202 Y N 1.503 121.791 120.300 -0.019 0.000 2.576 202 Y HA 0.794 5.342 4.550 -0.004 0.000 0.346 202 Y C -0.904 174.875 175.900 -0.203 0.000 1.018 202 Y CA -0.935 57.078 58.100 -0.146 0.000 1.050 202 Y CB 1.460 39.785 38.460 -0.225 0.000 1.280 202 Y HN 0.742 nan 8.280 nan 0.000 0.474 203 Q N 2.114 121.858 119.800 -0.092 0.000 2.331 203 Q HA 0.550 4.888 4.340 -0.004 0.000 0.272 203 Q C -2.139 173.776 176.000 -0.142 0.000 1.062 203 Q CA -0.681 55.057 55.803 -0.107 0.000 0.806 203 Q CB 1.825 30.553 28.738 -0.017 0.000 1.312 203 Q HN 0.737 nan 8.270 nan 0.000 0.431 204 F N 2.073 122.108 119.950 0.142 0.000 2.380 204 F HA 0.575 5.100 4.527 -0.004 0.000 0.321 204 F C -0.462 175.472 175.800 0.223 0.000 1.103 204 F CA -0.420 57.682 58.000 0.170 0.000 1.067 204 F CB 1.030 40.108 39.000 0.129 0.000 1.265 204 F HN 0.536 nan 8.300 nan 0.000 0.517 205 Y N 0.152 120.616 120.300 0.273 0.000 2.521 205 Y HA 0.640 5.188 4.550 -0.004 0.000 0.332 205 Y C -2.030 173.974 175.900 0.173 0.000 1.121 205 Y CA -1.085 57.123 58.100 0.179 0.000 1.037 205 Y CB 1.501 40.029 38.460 0.113 0.000 1.330 205 Y HN 0.358 nan 8.280 nan 0.000 0.452 206 V N 6.913 126.747 119.914 -0.133 0.000 2.588 206 V HA 0.544 4.662 4.120 -0.004 0.000 0.304 206 V C -1.264 174.726 176.094 -0.173 0.000 1.042 206 V CA -0.800 61.481 62.300 -0.032 0.000 0.877 206 V CB 1.875 33.717 31.823 0.032 0.000 0.996 206 V HN 0.795 nan 8.190 nan 0.000 0.425 207 N N 2.327 121.022 118.700 -0.009 0.000 2.324 207 N HA 0.276 5.014 4.740 -0.004 0.000 0.285 207 N C -0.857 174.695 175.510 0.070 0.000 1.076 207 N CA -0.543 52.509 53.050 0.003 0.000 0.864 207 N CB 2.363 40.862 38.487 0.020 0.000 1.632 207 N HN 0.622 nan 8.380 nan 0.000 0.478 208 D N 0.881 121.323 120.400 0.070 0.000 2.837 208 D HA -0.157 4.481 4.640 -0.004 0.000 0.230 208 D C 0.977 177.310 176.300 0.056 0.000 1.152 208 D CA 1.712 55.748 54.000 0.060 0.000 0.736 208 D CB -1.512 39.317 40.800 0.048 0.000 1.084 208 D HN 1.176 nan 8.370 nan 0.000 0.429 209 G N -0.334 108.502 108.800 0.060 0.000 2.153 209 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.252 209 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.252 209 G C 0.149 175.070 174.900 0.035 0.000 0.994 209 G CA 0.893 46.012 45.100 0.031 0.000 0.698 209 G HN 0.491 nan 8.290 nan 0.000 0.521 210 K N -0.686 119.749 120.400 0.057 0.000 2.270 210 K HA 0.682 4.999 4.320 -0.004 0.000 0.255 210 K C -0.738 175.920 176.600 0.096 0.000 0.936 210 K CA -1.082 55.246 56.287 0.069 0.000 0.809 210 K CB 2.396 34.944 32.500 0.080 0.000 1.131 210 K HN 0.088 nan 8.250 nan 0.000 0.427 211 L N 1.630 122.910 121.223 0.096 0.000 2.282 211 L HA 0.352 4.690 4.340 -0.004 0.000 0.288 211 L C -0.840 176.149 176.870 0.199 0.000 1.033 211 L CA 0.284 55.213 54.840 0.150 0.000 0.807 211 L CB 1.544 43.674 42.059 0.118 0.000 1.209 211 L HN 0.525 nan 8.230 nan 0.000 0.423 212 S N 5.087 120.954 115.700 0.278 0.000 2.621 212 S HA 0.757 5.225 4.470 -0.004 0.000 0.302 212 S C -1.033 173.733 174.600 0.277 0.000 1.093 212 S CA -0.601 57.752 58.200 0.253 0.000 1.017 212 S CB 1.780 65.114 63.200 0.224 0.000 1.077 212 S HN 0.684 nan 8.310 nan 0.000 0.517 213 L N 1.970 123.314 121.223 0.202 0.000 2.401 213 L HA 0.584 4.922 4.340 -0.004 0.000 0.266 213 L C -1.135 175.782 176.870 0.079 0.000 0.991 213 L CA -0.422 54.469 54.840 0.086 0.000 0.818 213 L CB 1.959 44.031 42.059 0.021 0.000 1.321 213 L HN 0.672 nan 8.230 nan 0.000 0.413 214 Q N 4.303 124.089 119.800 -0.022 0.000 2.331 214 Q HA 0.468 4.806 4.340 -0.004 0.000 0.267 214 Q C -1.853 174.118 176.000 -0.049 0.000 1.006 214 Q CA -0.608 55.148 55.803 -0.080 0.000 0.818 214 Q CB 2.074 30.754 28.738 -0.097 0.000 1.276 214 Q HN 0.739 nan 8.270 nan 0.000 0.450 215 L N 4.938 126.093 121.223 -0.113 0.000 2.295 215 L HA 0.415 4.753 4.340 -0.004 0.000 0.285 215 L C -1.452 175.341 176.870 -0.127 0.000 1.035 215 L CA -0.796 53.949 54.840 -0.159 0.000 0.806 215 L CB 0.853 42.666 42.059 -0.409 0.000 1.214 215 L HN 0.788 nan 8.230 nan 0.000 0.426 216 Y N 4.772 125.015 120.300 -0.094 0.000 2.385 216 Y HA 0.280 4.828 4.550 -0.004 0.000 0.341 216 Y C -0.210 175.703 175.900 0.022 0.000 0.965 216 Y CA -0.325 57.737 58.100 -0.063 0.000 1.180 216 Y CB 1.001 39.436 38.460 -0.042 0.000 1.139 216 Y HN 0.579 nan 8.280 nan 0.000 0.502 217 Q N 6.807 126.341 119.800 -0.443 0.000 2.368 217 Q HA 0.278 4.616 4.340 -0.004 0.000 0.263 217 Q C 0.611 176.557 176.000 -0.089 0.000 1.009 217 Q CA -0.796 54.985 55.803 -0.037 0.000 0.818 217 Q CB 0.920 29.769 28.738 0.185 0.000 1.239 217 Q HN 0.953 nan 8.270 nan 0.000 0.464 218 R N 1.503 122.067 120.500 0.107 0.000 2.237 218 R HA 0.048 4.386 4.340 -0.004 0.000 0.219 218 R C 0.125 176.571 176.300 0.242 0.000 1.080 218 R CA 0.837 57.048 56.100 0.185 0.000 0.995 218 R CB 0.239 30.680 30.300 0.235 0.000 0.875 218 R HN 0.319 nan 8.270 nan 0.000 0.462 219 S N -0.617 115.253 115.700 0.284 0.000 2.563 219 S HA 0.636 5.104 4.470 -0.004 0.000 0.279 219 S C -1.799 172.989 174.600 0.312 0.000 1.155 219 S CA -0.280 58.110 58.200 0.317 0.000 0.928 219 S CB 1.848 65.235 63.200 0.312 0.000 1.107 219 S HN 0.435 nan 8.310 nan 0.000 0.462 220 A N 3.002 125.923 122.820 0.169 0.000 2.488 220 A HA 0.639 4.957 4.320 -0.004 0.000 0.298 220 A C -1.542 175.768 177.584 -0.457 0.000 1.044 220 A CA -0.590 51.464 52.037 0.028 0.000 0.693 220 A CB 1.678 20.722 19.000 0.073 0.000 1.272 220 A HN 0.722 nan 8.150 nan 0.000 0.402 221 D N 2.945 123.207 120.400 -0.230 0.000 2.428 221 D HA 0.341 4.978 4.640 -0.004 0.000 0.221 221 D C 0.885 177.149 176.300 -0.061 0.000 1.123 221 D CA -0.308 53.552 54.000 -0.234 0.000 0.869 221 D CB 0.354 41.255 40.800 0.169 0.000 1.032 221 D HN 0.412 nan 8.370 nan 0.000 0.506 222 I N 3.046 123.532 120.570 -0.140 0.000 2.208 222 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 222 I C 1.836 178.096 176.117 0.238 0.000 1.097 222 I CA 0.832 62.126 61.300 -0.010 0.000 1.363 222 I CB -0.199 37.714 38.000 -0.144 0.000 1.051 222 I HN 0.382 nan 8.210 nan 0.000 0.413 223 F N 1.256 121.269 119.950 0.104 0.000 2.074 223 F HA -0.136 4.388 4.527 -0.004 0.000 0.293 223 F C 2.111 177.983 175.800 0.120 0.000 1.116 223 F CA 1.750 59.825 58.000 0.125 0.000 1.212 223 F CB -0.340 38.658 39.000 -0.003 0.000 0.998 223 F HN -0.165 nan 8.300 nan 0.000 0.471 224 L N -0.860 120.287 121.223 -0.127 0.000 2.145 224 L HA 0.126 4.464 4.340 -0.004 0.000 0.201 224 L C 2.675 179.510 176.870 -0.058 0.000 1.075 224 L CA 1.059 55.774 54.840 -0.208 0.000 0.773 224 L CB -1.429 40.600 42.059 -0.051 0.000 0.936 224 L HN 0.294 nan 8.230 nan 0.000 0.451 225 G N -0.338 108.498 108.800 0.060 0.000 2.408 225 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.213 225 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.213 225 G C 1.581 176.640 174.900 0.264 0.000 1.177 225 G CA 0.522 45.700 45.100 0.129 0.000 0.802 225 G HN 0.087 nan 8.290 nan 0.000 0.533 226 V N 2.079 122.157 119.914 0.273 0.000 2.392 226 V HA -0.108 4.010 4.120 -0.004 0.000 0.249 226 V C 0.211 176.495 176.094 0.317 0.000 1.059 226 V CA 2.163 64.691 62.300 0.381 0.000 1.051 226 V CB -0.930 31.125 31.823 0.386 0.000 0.658 226 V HN 0.280 nan 8.190 nan 0.000 0.455 227 P HA -0.116 nan 4.420 nan 0.000 0.217 227 P C 1.564 178.927 177.300 0.104 0.000 1.150 227 P CA 1.412 64.498 63.100 -0.024 0.000 0.832 227 P CB -0.093 31.513 31.700 -0.156 0.000 0.787 228 F N -0.018 119.950 119.950 0.029 0.000 2.113 228 F HA -0.156 4.369 4.527 -0.003 0.000 0.297 228 F C 2.111 177.971 175.800 0.100 0.000 1.103 228 F CA 1.391 59.431 58.000 0.068 0.000 1.248 228 F CB -1.257 37.799 39.000 0.094 0.000 0.999 228 F HN -0.092 nan 8.300 nan 0.000 0.475 229 N N 0.670 119.608 118.700 0.396 0.000 2.069 229 N HA -0.190 4.548 4.740 -0.004 0.000 0.191 229 N C 2.082 177.713 175.510 0.201 0.000 1.031 229 N CA 1.627 54.870 53.050 0.322 0.000 0.852 229 N CB -0.764 37.991 38.487 0.446 0.000 1.018 229 N HN 0.267 nan 8.380 nan 0.000 0.423 230 I N 1.358 122.067 120.570 0.232 0.000 2.127 230 I HA -0.281 3.887 4.170 -0.004 0.000 0.241 230 I C 2.397 178.340 176.117 -0.289 0.000 1.075 230 I CA 1.378 62.695 61.300 0.029 0.000 1.334 230 I CB -0.370 37.590 38.000 -0.067 0.000 1.040 230 I HN 0.085 nan 8.210 nan 0.000 0.405 231 A N 0.336 123.051 122.820 -0.174 0.000 1.902 231 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 231 A C 2.483 180.066 177.584 -0.001 0.000 1.181 231 A CA 2.266 54.236 52.037 -0.111 0.000 0.623 231 A CB -0.820 18.218 19.000 0.065 0.000 0.818 231 A HN 0.460 nan 8.150 nan 0.000 0.443 232 S N -1.114 114.557 115.700 -0.048 0.000 2.368 232 S HA -0.184 4.284 4.470 -0.004 0.000 0.225 232 S C 1.824 176.209 174.600 -0.359 0.000 1.030 232 S CA 1.635 59.748 58.200 -0.145 0.000 0.999 232 S CB -0.652 62.454 63.200 -0.157 0.000 0.844 232 S HN 0.661 nan 8.310 nan 0.000 0.459 233 Y N 1.623 121.667 120.300 -0.426 0.000 2.337 233 Y HA 0.126 4.674 4.550 -0.004 0.000 0.293 233 Y C 2.714 178.172 175.900 -0.736 0.000 1.123 233 Y CA 0.517 58.202 58.100 -0.692 0.000 1.201 233 Y CB -0.561 37.293 38.460 -1.010 0.000 1.011 233 Y HN 0.278 nan 8.280 nan 0.000 0.545 234 A N 0.061 122.473 122.820 -0.679 0.000 1.902 234 A HA -0.167 4.150 4.320 -0.004 0.000 0.217 234 A C 2.233 179.919 177.584 0.170 0.000 1.181 234 A CA 1.355 53.195 52.037 -0.328 0.000 0.623 234 A CB -1.014 17.649 19.000 -0.561 0.000 0.818 234 A HN 0.502 nan 8.150 nan 0.000 0.443 235 L N -0.563 120.818 121.223 0.262 0.000 1.989 235 L HA -0.172 4.166 4.340 -0.004 0.000 0.211 235 L C 2.547 179.497 176.870 0.133 0.000 1.071 235 L CA 1.767 56.794 54.840 0.311 0.000 0.749 235 L CB -0.314 41.854 42.059 0.183 0.000 0.890 235 L HN 0.504 nan 8.230 nan 0.000 0.431 236 L N -0.472 120.740 121.223 -0.018 0.000 2.051 236 L HA -0.299 4.038 4.340 -0.004 0.000 0.214 236 L C 2.428 179.338 176.870 0.066 0.000 1.076 236 L CA 2.333 57.153 54.840 -0.034 0.000 0.758 236 L CB -0.577 41.351 42.059 -0.219 0.000 0.890 236 L HN 0.424 nan 8.230 nan 0.000 0.433 237 T N -1.914 112.685 114.554 0.074 0.000 2.708 237 T HA -0.239 4.109 4.350 -0.004 0.000 0.266 237 T C 1.607 176.380 174.700 0.121 0.000 1.037 237 T CA 1.682 63.870 62.100 0.147 0.000 1.146 237 T CB -0.500 68.432 68.868 0.106 0.000 0.865 237 T HN 0.491 nan 8.240 nan 0.000 0.435 238 H N 0.615 119.748 119.070 0.104 0.000 2.352 238 H HA 0.049 4.603 4.556 -0.004 0.000 0.299 238 H C 2.172 177.528 175.328 0.047 0.000 1.097 238 H CA 1.262 57.368 56.048 0.097 0.000 1.311 238 H CB -0.348 29.478 29.762 0.106 0.000 1.377 238 H HN 0.187 nan 8.280 nan 0.000 0.504 239 L N -0.695 120.596 121.223 0.113 0.000 2.027 239 L HA -0.160 4.178 4.340 -0.004 0.000 0.206 239 L C 2.298 179.135 176.870 -0.055 0.000 1.074 239 L CA 0.719 55.520 54.840 -0.064 0.000 0.745 239 L CB -0.285 41.683 42.059 -0.151 0.000 0.898 239 L HN 0.173 nan 8.230 nan 0.000 0.433 240 V N 0.097 120.002 119.914 -0.015 0.000 2.295 240 V HA -0.316 3.801 4.120 -0.004 0.000 0.246 240 V C 2.767 178.824 176.094 -0.062 0.000 1.049 240 V CA 1.858 64.113 62.300 -0.075 0.000 1.024 240 V CB -0.973 30.795 31.823 -0.092 0.000 0.648 240 V HN 0.491 nan 8.190 nan 0.000 0.447 241 A N -0.386 122.439 122.820 0.009 0.000 1.892 241 A HA -0.356 3.962 4.320 -0.004 0.000 0.218 241 A C 2.109 179.722 177.584 0.049 0.000 1.188 241 A CA 2.599 54.646 52.037 0.017 0.000 0.631 241 A CB -1.012 18.008 19.000 0.034 0.000 0.822 241 A HN 0.762 nan 8.150 nan 0.000 0.447 242 H N -0.301 118.775 119.070 0.009 0.000 2.353 242 H HA -0.185 4.369 4.556 -0.004 0.000 0.298 242 H C 2.024 177.397 175.328 0.074 0.000 1.103 242 H CA 2.223 58.307 56.048 0.060 0.000 1.293 242 H CB -0.111 29.681 29.762 0.051 0.000 1.372 242 H HN 0.678 nan 8.280 nan 0.000 0.501 243 E N -0.837 119.383 120.200 0.033 0.000 2.152 243 E HA -0.107 4.241 4.350 -0.004 0.000 0.192 243 E C 1.350 177.882 176.600 -0.114 0.000 0.983 243 E CA 1.257 57.634 56.400 -0.039 0.000 0.818 243 E CB -0.160 29.467 29.700 -0.123 0.000 0.758 243 E HN 0.553 nan 8.360 nan 0.000 0.467 244 C N 0.405 119.632 119.300 -0.122 0.000 2.626 244 C HA 0.378 4.836 4.460 -0.004 0.000 0.266 244 C C 1.463 176.370 174.990 -0.138 0.000 1.317 244 C CA 0.293 59.226 59.018 -0.142 0.000 1.716 244 C CB -0.908 26.741 27.740 -0.151 0.000 1.819 244 C HN 0.716 nan 8.230 nan 0.000 0.578 245 G N 1.050 109.767 108.800 -0.140 0.000 2.176 245 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.252 245 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.252 245 G C -0.149 174.705 174.900 -0.076 0.000 1.024 245 G CA 0.194 45.212 45.100 -0.135 0.000 0.755 245 G HN 0.546 nan 8.290 nan 0.000 0.507 246 L N -0.683 120.511 121.223 -0.047 0.000 2.331 246 L HA 0.677 5.015 4.340 -0.004 0.000 0.268 246 L C 0.530 177.409 176.870 0.015 0.000 1.015 246 L CA -1.402 53.426 54.840 -0.020 0.000 0.807 246 L CB 0.870 42.917 42.059 -0.021 0.000 1.293 246 L HN -0.051 nan 8.230 nan 0.000 0.451 247 E N 0.382 120.596 120.200 0.023 0.000 2.345 247 E HA 0.233 4.581 4.350 -0.004 0.000 0.259 247 E C -0.747 175.867 176.600 0.022 0.000 1.117 247 E CA -0.476 55.945 56.400 0.035 0.000 0.913 247 E CB 1.946 31.670 29.700 0.040 0.000 1.057 247 E HN 0.162 nan 8.360 nan 0.000 0.432 248 V N 1.214 121.126 119.914 -0.002 0.000 2.546 248 V HA 0.461 4.579 4.120 -0.004 0.000 0.284 248 V C 0.689 176.793 176.094 0.016 0.000 1.050 248 V CA 0.533 62.802 62.300 -0.052 0.000 0.981 248 V CB 1.230 32.899 31.823 -0.257 0.000 0.990 248 V HN 0.746 nan 8.190 nan 0.000 0.474 249 G N 4.839 113.670 108.800 0.053 0.000 3.441 249 G HA2 0.346 4.304 3.960 -0.004 0.000 0.195 249 G HA3 0.346 4.304 3.960 -0.004 0.000 0.195 249 G C -0.220 174.741 174.900 0.101 0.000 1.633 249 G CA -0.235 44.919 45.100 0.091 0.000 0.895 249 G HN 0.564 nan 8.290 nan 0.000 0.654 250 E N -0.252 120.020 120.200 0.120 0.000 2.242 250 E HA 0.421 4.769 4.350 -0.004 0.000 0.275 250 E C -1.626 175.097 176.600 0.205 0.000 1.002 250 E CA -0.646 55.831 56.400 0.129 0.000 0.841 250 E CB 2.333 32.064 29.700 0.052 0.000 1.109 250 E HN 0.174 nan 8.360 nan 0.000 0.394 251 F N 2.902 122.916 119.950 0.107 0.000 2.427 251 F HA 0.465 4.989 4.527 -0.004 0.000 0.346 251 F C -0.849 175.044 175.800 0.155 0.000 1.120 251 F CA -0.889 57.175 58.000 0.106 0.000 1.033 251 F CB 0.497 39.550 39.000 0.088 0.000 1.126 251 F HN 0.280 nan 8.300 nan 0.000 0.462 252 I N 6.436 126.641 120.570 -0.609 0.000 2.382 252 I HA 0.212 4.379 4.170 -0.004 0.000 0.286 252 I C -0.974 174.618 176.117 -0.875 0.000 1.002 252 I CA -0.494 60.459 61.300 -0.578 0.000 1.135 252 I CB 1.391 39.211 38.000 -0.299 0.000 1.288 252 I HN 0.639 nan 8.210 nan 0.000 0.448 253 H N 5.018 123.548 119.070 -0.901 0.000 2.661 253 H HA 0.407 4.961 4.556 -0.004 0.000 0.290 253 H C -0.829 174.073 175.328 -0.710 0.000 1.082 253 H CA -0.403 55.147 56.048 -0.829 0.000 1.234 253 H CB 0.802 30.268 29.762 -0.493 0.000 1.387 253 H HN 0.480 nan 8.280 nan 0.000 0.476 254 T N 5.590 119.877 114.554 -0.444 0.000 2.794 254 T HA 0.254 4.601 4.350 -0.004 0.000 0.280 254 T C -0.702 173.586 174.700 -0.687 0.000 0.987 254 T CA -0.387 61.446 62.100 -0.445 0.000 0.993 254 T CB 0.453 69.189 68.868 -0.220 0.000 0.939 254 T HN 0.267 nan 8.240 nan 0.000 0.449 255 F N 0.736 120.532 119.950 -0.257 0.000 2.458 255 F HA 0.618 5.143 4.527 -0.004 0.000 0.330 255 F C 1.277 176.825 175.800 -0.420 0.000 1.082 255 F CA -0.734 57.081 58.000 -0.307 0.000 0.995 255 F CB 1.177 40.099 39.000 -0.130 0.000 1.170 255 F HN 0.689 nan 8.300 nan 0.000 0.478 256 G N 0.193 108.889 108.800 -0.174 0.000 2.751 256 G HA2 -0.045 3.912 3.960 -0.004 0.000 0.187 256 G HA3 -0.045 3.912 3.960 -0.004 0.000 0.187 256 G C -0.399 174.744 174.900 0.405 0.000 1.733 256 G CA 0.018 45.202 45.100 0.141 0.000 0.898 256 G HN 0.583 nan 8.290 nan 0.000 0.408 257 D N 1.056 121.727 120.400 0.453 0.000 2.304 257 D HA 0.469 5.106 4.640 -0.004 0.000 0.250 257 D C -0.467 175.959 176.300 0.210 0.000 1.107 257 D CA -0.099 54.114 54.000 0.355 0.000 0.885 257 D CB 1.426 42.389 40.800 0.272 0.000 1.192 257 D HN 0.332 nan 8.370 nan 0.000 0.436 258 A N 4.511 127.362 122.820 0.052 0.000 2.359 258 A HA 0.574 4.891 4.320 -0.004 0.000 0.303 258 A C -0.823 176.676 177.584 -0.141 0.000 1.066 258 A CA -0.786 51.099 52.037 -0.254 0.000 0.730 258 A CB 1.270 19.836 19.000 -0.724 0.000 1.211 258 A HN 0.778 nan 8.150 nan 0.000 0.439 259 H N 1.108 120.077 119.070 -0.168 0.000 2.980 259 H HA 0.752 5.306 4.556 -0.003 0.000 0.367 259 H C -2.227 173.008 175.328 -0.155 0.000 1.206 259 H CA -1.145 54.806 56.048 -0.161 0.000 1.126 259 H CB 1.166 30.797 29.762 -0.219 0.000 1.838 259 H HN 0.427 nan 8.280 nan 0.000 0.552 260 L N 2.299 123.535 121.223 0.021 0.000 2.341 260 L HA 0.310 4.648 4.340 -0.004 0.000 0.278 260 L C -0.873 176.039 176.870 0.070 0.000 1.005 260 L CA -0.887 54.005 54.840 0.086 0.000 0.818 260 L CB 0.728 42.868 42.059 0.135 0.000 1.259 260 L HN 0.565 nan 8.230 nan 0.000 0.418 261 Y N 2.660 123.135 120.300 0.291 0.000 2.359 261 Y HA 0.087 4.635 4.550 -0.004 0.000 0.330 261 Y C 1.539 177.517 175.900 0.131 0.000 1.143 261 Y CA -0.028 58.165 58.100 0.155 0.000 1.318 261 Y CB 0.741 39.214 38.460 0.022 0.000 1.234 261 Y HN 0.354 nan 8.280 nan 0.000 0.522 262 V N 2.513 122.593 119.914 0.276 0.000 2.660 262 V HA -0.326 3.792 4.120 -0.004 0.000 0.257 262 V C 1.857 178.044 176.094 0.154 0.000 1.088 262 V CA 2.276 64.725 62.300 0.249 0.000 1.106 262 V CB -0.493 31.467 31.823 0.229 0.000 0.686 262 V HN 0.916 nan 8.190 nan 0.000 0.481 263 N N -0.966 117.780 118.700 0.077 0.000 2.336 263 N HA -0.089 4.648 4.740 -0.004 0.000 0.189 263 N C 1.185 176.690 175.510 -0.009 0.000 1.113 263 N CA 0.521 53.564 53.050 -0.012 0.000 0.858 263 N CB -0.161 38.270 38.487 -0.094 0.000 0.970 263 N HN 0.664 nan 8.380 nan 0.000 0.471 264 H N -0.573 118.544 119.070 0.079 0.000 2.594 264 H HA 0.238 4.792 4.556 -0.003 0.000 0.279 264 H C 1.070 176.306 175.328 -0.153 0.000 1.042 264 H CA -0.540 55.475 56.048 -0.056 0.000 1.177 264 H CB 0.754 30.532 29.762 0.026 0.000 1.524 264 H HN 0.006 nan 8.280 nan 0.000 0.537 265 L N 0.726 121.983 121.223 0.055 0.000 2.083 265 L HA -0.176 4.162 4.340 -0.004 0.000 0.209 265 L C 1.616 178.448 176.870 -0.064 0.000 1.083 265 L CA 1.577 56.414 54.840 -0.005 0.000 0.752 265 L CB -0.308 41.764 42.059 0.022 0.000 0.899 265 L HN 0.297 nan 8.230 nan 0.000 0.433 266 D N -1.207 119.159 120.400 -0.056 0.000 2.144 266 D HA -0.166 4.472 4.640 -0.004 0.000 0.200 266 D C 2.258 178.500 176.300 -0.096 0.000 0.978 266 D CA 0.747 54.712 54.000 -0.059 0.000 0.833 266 D CB -0.028 40.754 40.800 -0.031 0.000 0.961 266 D HN 0.300 nan 8.370 nan 0.000 0.470 267 Q N 0.236 119.923 119.800 -0.188 0.000 2.020 267 Q HA -0.091 4.246 4.340 -0.004 0.000 0.202 267 Q C 2.187 178.039 176.000 -0.246 0.000 0.982 267 Q CA 0.741 56.366 55.803 -0.296 0.000 0.838 267 Q CB -0.274 28.026 28.738 -0.730 0.000 0.899 267 Q HN 0.260 nan 8.270 nan 0.000 0.423 268 I N 0.232 120.619 120.570 -0.305 0.000 2.439 268 I HA -0.209 3.959 4.170 -0.004 0.000 0.251 268 I C 1.837 177.936 176.117 -0.031 0.000 1.139 268 I CA 1.378 62.630 61.300 -0.080 0.000 1.438 268 I CB -0.015 37.959 38.000 -0.043 0.000 1.085 268 I HN 0.034 nan 8.210 nan 0.000 0.427 269 K N 0.168 120.531 120.400 -0.062 0.000 2.026 269 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 269 K C 2.229 178.813 176.600 -0.026 0.000 1.048 269 K CA 1.488 57.749 56.287 -0.045 0.000 0.929 269 K CB -0.226 32.244 32.500 -0.050 0.000 0.713 269 K HN 0.254 nan 8.250 nan 0.000 0.439 270 E N 0.937 121.124 120.200 -0.022 0.000 2.110 270 E HA -0.266 4.081 4.350 -0.004 0.000 0.193 270 E C 1.906 178.506 176.600 0.000 0.000 0.988 270 E CA 1.408 57.806 56.400 -0.004 0.000 0.804 270 E CB 0.044 29.749 29.700 0.009 0.000 0.745 270 E HN 0.382 nan 8.360 nan 0.000 0.458 271 Q N 0.080 119.895 119.800 0.026 0.000 2.170 271 Q HA -0.105 4.233 4.340 -0.004 0.000 0.203 271 Q C 2.376 178.368 176.000 -0.012 0.000 0.976 271 Q CA 0.951 56.774 55.803 0.034 0.000 0.858 271 Q CB -0.042 28.794 28.738 0.163 0.000 0.907 271 Q HN 0.319 nan 8.270 nan 0.000 0.433 272 L N 0.587 121.809 121.223 -0.001 0.000 2.465 272 L HA -0.080 4.258 4.340 -0.004 0.000 0.224 272 L C 2.268 179.119 176.870 -0.033 0.000 1.145 272 L CA 0.936 55.767 54.840 -0.015 0.000 0.834 272 L CB -0.211 41.836 42.059 -0.021 0.000 0.944 272 L HN 0.286 nan 8.230 nan 0.000 0.451 273 S N -0.952 114.725 115.700 -0.039 0.000 2.603 273 S HA 0.048 4.516 4.470 -0.004 0.000 0.220 273 S C 0.914 175.477 174.600 -0.061 0.000 0.967 273 S CA -0.309 57.873 58.200 -0.032 0.000 0.920 273 S CB -0.054 63.139 63.200 -0.011 0.000 0.773 273 S HN 0.311 nan 8.310 nan 0.000 0.529 274 R N 1.011 121.415 120.500 -0.160 0.000 2.486 274 R HA 0.496 4.833 4.340 -0.004 0.000 0.286 274 R C -0.801 175.356 176.300 -0.239 0.000 0.999 274 R CA -0.277 55.594 56.100 -0.381 0.000 0.993 274 R CB 1.058 30.798 30.300 -0.934 0.000 1.084 274 R HN 0.081 nan 8.270 nan 0.000 0.487 275 T N 4.266 118.765 114.554 -0.092 0.000 2.756 275 T HA 0.256 4.604 4.350 -0.004 0.000 0.290 275 T C -2.334 172.462 174.700 0.161 0.000 0.985 275 T CA -1.657 60.489 62.100 0.076 0.000 0.955 275 T CB 1.401 70.352 68.868 0.138 0.000 0.930 275 T HN 0.285 nan 8.240 nan 0.000 0.451 276 P HA 0.099 nan 4.420 nan 0.000 0.264 276 P C 0.038 177.434 177.300 0.161 0.000 1.179 276 P CA 0.047 63.233 63.100 0.143 0.000 0.763 276 P CB 0.615 32.384 31.700 0.115 0.000 0.806 277 R N 3.445 124.044 120.500 0.165 0.000 2.782 277 R HA 0.532 4.870 4.340 -0.004 0.000 0.258 277 R C -2.263 174.095 176.300 0.096 0.000 1.055 277 R CA -2.149 54.019 56.100 0.113 0.000 1.065 277 R CB -0.338 30.010 30.300 0.080 0.000 1.172 277 R HN 0.295 nan 8.270 nan 0.000 0.510 278 P HA -0.076 nan 4.420 nan 0.000 0.264 278 P C -0.906 176.449 177.300 0.091 0.000 1.179 278 P CA 0.419 63.563 63.100 0.074 0.000 0.763 278 P CB 0.460 32.193 31.700 0.055 0.000 0.806 279 A N 5.220 128.100 122.820 0.100 0.000 2.332 279 A HA 0.528 4.846 4.320 -0.004 0.000 0.258 279 A C -1.958 175.693 177.584 0.113 0.000 1.087 279 A CA -1.109 51.000 52.037 0.120 0.000 0.802 279 A CB -0.774 18.293 19.000 0.112 0.000 1.042 279 A HN 0.419 nan 8.150 nan 0.000 0.489 280 P HA 0.377 nan 4.420 nan 0.000 0.277 280 P C -0.470 176.854 177.300 0.040 0.000 1.271 280 P CA -0.071 63.072 63.100 0.072 0.000 0.795 280 P CB 0.712 32.431 31.700 0.033 0.000 1.101 281 T N 0.528 115.065 114.554 -0.029 0.000 2.863 281 T HA 0.471 4.818 4.350 -0.004 0.000 0.285 281 T C -0.500 174.098 174.700 -0.170 0.000 1.009 281 T CA -0.341 61.738 62.100 -0.034 0.000 0.989 281 T CB 0.981 69.849 68.868 0.001 0.000 1.004 281 T HN 0.218 nan 8.240 nan 0.000 0.455 282 L N 2.753 123.839 121.223 -0.229 0.000 2.322 282 L HA 0.552 4.890 4.340 -0.004 0.000 0.279 282 L C -0.552 176.200 176.870 -0.198 0.000 1.036 282 L CA -0.090 54.523 54.840 -0.379 0.000 0.807 282 L CB 1.332 42.976 42.059 -0.691 0.000 1.226 282 L HN 0.566 nan 8.230 nan 0.000 0.433 283 Q N 4.911 124.614 119.800 -0.163 0.000 2.337 283 Q HA 0.590 4.927 4.340 -0.004 0.000 0.270 283 Q C -1.608 174.340 176.000 -0.086 0.000 1.043 283 Q CA -0.679 55.074 55.803 -0.084 0.000 0.794 283 Q CB 2.581 31.285 28.738 -0.056 0.000 1.281 283 Q HN 0.584 nan 8.270 nan 0.000 0.446 284 L N 1.423 122.600 121.223 -0.077 0.000 2.342 284 L HA 0.429 4.767 4.340 -0.004 0.000 0.271 284 L C 0.200 177.012 176.870 -0.098 0.000 1.008 284 L CA -0.862 53.900 54.840 -0.131 0.000 0.818 284 L CB 1.653 43.484 42.059 -0.380 0.000 1.296 284 L HN 0.622 nan 8.230 nan 0.000 0.427 285 N N 3.973 122.609 118.700 -0.107 0.000 2.394 285 N HA -0.017 4.720 4.740 -0.004 0.000 0.277 285 N C -1.546 173.995 175.510 0.052 0.000 1.346 285 N CA -0.931 52.062 53.050 -0.094 0.000 0.910 285 N CB 0.817 39.138 38.487 -0.277 0.000 1.201 285 N HN 0.407 nan 8.380 nan 0.000 0.488 286 P HA -0.080 nan 4.420 nan 0.000 0.231 286 P C -0.329 177.000 177.300 0.048 0.000 1.158 286 P CA 0.988 64.180 63.100 0.155 0.000 0.763 286 P CB 0.369 32.141 31.700 0.119 0.000 0.805 287 D N -0.742 119.636 120.400 -0.037 0.000 2.407 287 D HA 0.107 4.745 4.640 -0.004 0.000 0.208 287 D C 0.487 176.714 176.300 -0.122 0.000 1.083 287 D CA 0.403 54.377 54.000 -0.043 0.000 0.844 287 D CB 0.632 41.418 40.800 -0.025 0.000 0.967 287 D HN 0.246 nan 8.370 nan 0.000 0.506 288 K N 0.454 120.727 120.400 -0.213 0.000 2.292 288 K HA 0.323 4.641 4.320 -0.004 0.000 0.257 288 K C 0.175 176.727 176.600 -0.081 0.000 0.940 288 K CA -0.531 55.701 56.287 -0.091 0.000 0.811 288 K CB 1.897 34.302 32.500 -0.157 0.000 1.120 288 K HN -0.008 nan 8.250 nan 0.000 0.428 289 H N -0.207 119.048 119.070 0.308 0.000 3.440 289 H HA 0.031 4.584 4.556 -0.004 0.000 0.259 289 H C -0.526 174.857 175.328 0.092 0.000 1.120 289 H CA -0.112 56.042 56.048 0.177 0.000 1.191 289 H CB 0.984 30.741 29.762 -0.008 0.000 1.537 289 H HN 0.547 nan 8.280 nan 0.000 0.547 290 D N 2.217 122.747 120.400 0.217 0.000 2.411 290 D HA 0.062 4.699 4.640 -0.004 0.000 0.225 290 D C 1.500 177.875 176.300 0.125 0.000 1.156 290 D CA -0.411 53.641 54.000 0.087 0.000 0.874 290 D CB 0.458 41.323 40.800 0.108 0.000 1.034 290 D HN 0.335 nan 8.370 nan 0.000 0.502 291 I N -0.030 120.447 120.570 -0.156 0.000 2.830 291 I HA -0.049 4.118 4.170 -0.004 0.000 0.263 291 I C 0.997 177.215 176.117 0.168 0.000 1.230 291 I CA 0.418 61.589 61.300 -0.216 0.000 1.480 291 I CB -0.315 37.424 38.000 -0.435 0.000 1.095 291 I HN 0.051 nan 8.210 nan 0.000 0.455 292 F N 1.694 121.735 119.950 0.151 0.000 2.604 292 F HA -0.012 4.513 4.527 -0.003 0.000 0.298 292 F C 1.205 177.154 175.800 0.249 0.000 1.131 292 F CA 0.532 58.651 58.000 0.199 0.000 1.457 292 F CB -0.745 38.335 39.000 0.134 0.000 1.095 292 F HN 0.209 nan 8.300 nan 0.000 0.574 293 D N -1.635 119.017 120.400 0.421 0.000 2.501 293 D HA 0.065 4.703 4.640 -0.004 0.000 0.224 293 D C 0.012 176.553 176.300 0.403 0.000 1.202 293 D CA -0.046 54.152 54.000 0.330 0.000 0.829 293 D CB -0.026 40.904 40.800 0.216 0.000 1.023 293 D HN -0.104 nan 8.370 nan 0.000 0.499 294 F N 1.796 121.868 119.950 0.202 0.000 2.418 294 F HA 0.190 4.714 4.527 -0.004 0.000 0.341 294 F C 1.134 177.023 175.800 0.148 0.000 1.120 294 F CA -0.130 57.943 58.000 0.122 0.000 1.232 294 F CB 0.730 39.767 39.000 0.061 0.000 1.175 294 F HN -0.200 nan 8.300 nan 0.000 0.569 295 D N 2.920 123.360 120.400 0.067 0.000 2.414 295 D HA 0.205 4.842 4.640 -0.004 0.000 0.241 295 D C 1.244 177.535 176.300 -0.014 0.000 1.008 295 D CA -0.411 53.630 54.000 0.067 0.000 1.001 295 D CB 1.455 42.276 40.800 0.034 0.000 1.277 295 D HN 0.280 nan 8.370 nan 0.000 0.538 296 M N 0.388 119.967 119.600 -0.036 0.000 2.144 296 M HA -0.190 4.287 4.480 -0.004 0.000 0.260 296 M C 1.320 177.573 176.300 -0.077 0.000 1.067 296 M CA 1.869 57.115 55.300 -0.090 0.000 1.095 296 M CB -0.851 31.690 32.600 -0.097 0.000 1.365 296 M HN 0.224 nan 8.290 nan 0.000 0.406 297 K N 0.102 120.458 120.400 -0.073 0.000 2.432 297 K HA -0.024 4.293 4.320 -0.004 0.000 0.196 297 K C 1.055 177.577 176.600 -0.130 0.000 1.038 297 K CA 0.609 56.847 56.287 -0.082 0.000 0.986 297 K CB -0.313 32.147 32.500 -0.067 0.000 0.782 297 K HN 0.257 nan 8.250 nan 0.000 0.485 298 D N 0.350 120.627 120.400 -0.205 0.000 2.363 298 D HA 0.036 4.674 4.640 -0.004 0.000 0.226 298 D C -0.121 176.098 176.300 -0.134 0.000 1.020 298 D CA 0.608 54.397 54.000 -0.352 0.000 0.892 298 D CB 0.175 40.384 40.800 -0.985 0.000 0.900 298 D HN 0.226 nan 8.370 nan 0.000 0.531 299 I N 0.709 121.247 120.570 -0.053 0.000 2.468 299 I HA 0.226 4.394 4.170 -0.004 0.000 0.285 299 I C -0.437 175.669 176.117 -0.019 0.000 1.039 299 I CA -0.664 60.631 61.300 -0.008 0.000 1.074 299 I CB 1.835 39.842 38.000 0.011 0.000 1.228 299 I HN -0.462 nan 8.210 nan 0.000 0.436 300 K N 6.098 126.473 120.400 -0.042 0.000 2.324 300 K HA 0.635 4.953 4.320 -0.004 0.000 0.253 300 K C -1.344 175.184 176.600 -0.120 0.000 0.932 300 K CA -0.905 55.353 56.287 -0.048 0.000 0.799 300 K CB 3.065 35.531 32.500 -0.057 0.000 1.154 300 K HN 0.293 nan 8.250 nan 0.000 0.425 301 L N 3.825 124.962 121.223 -0.143 0.000 2.280 301 L HA 0.393 4.731 4.340 -0.004 0.000 0.287 301 L C -1.599 175.164 176.870 -0.180 0.000 1.023 301 L CA -0.647 53.994 54.840 -0.331 0.000 0.819 301 L CB 0.704 42.398 42.059 -0.609 0.000 1.212 301 L HN 0.468 nan 8.230 nan 0.000 0.420 302 L N 5.872 127.005 121.223 -0.149 0.000 2.309 302 L HA 0.536 4.874 4.340 -0.004 0.000 0.282 302 L C 0.420 177.278 176.870 -0.019 0.000 1.036 302 L CA -0.038 54.764 54.840 -0.062 0.000 0.806 302 L CB 1.071 43.102 42.059 -0.047 0.000 1.220 302 L HN 0.731 nan 8.230 nan 0.000 0.429 303 N N 1.330 120.038 118.700 0.014 0.000 2.780 303 N HA -0.291 4.447 4.740 -0.004 0.000 0.248 303 N C -0.798 174.763 175.510 0.085 0.000 1.102 303 N CA 0.461 53.530 53.050 0.032 0.000 0.697 303 N CB -1.521 36.979 38.487 0.022 0.000 1.028 303 N HN 0.515 nan 8.380 nan 0.000 0.554 304 Y N 1.967 122.229 120.300 -0.064 0.000 2.393 304 Y HA 0.320 4.867 4.550 -0.004 0.000 0.338 304 Y C 0.241 176.120 175.900 -0.035 0.000 1.029 304 Y CA -0.908 57.155 58.100 -0.061 0.000 1.239 304 Y CB 0.616 39.019 38.460 -0.096 0.000 1.170 304 Y HN 0.057 nan 8.280 nan 0.000 0.515 305 D N 8.865 129.090 120.400 -0.292 0.000 2.607 305 D HA 0.301 4.939 4.640 -0.004 0.000 0.318 305 D C -3.039 173.036 176.300 -0.375 0.000 1.212 305 D CA -1.971 51.857 54.000 -0.288 0.000 0.861 305 D CB 0.620 41.345 40.800 -0.125 0.000 1.064 305 D HN 0.293 nan 8.370 nan 0.000 0.500 306 P HA 0.235 nan 4.420 nan 0.000 0.282 306 P C -0.357 176.854 177.300 -0.148 0.000 1.259 306 P CA -0.488 62.378 63.100 -0.389 0.000 0.826 306 P CB 1.085 32.426 31.700 -0.598 0.000 1.064 307 Y N 0.784 121.018 120.300 -0.110 0.000 2.385 307 Y HA 0.162 4.709 4.550 -0.004 0.000 0.346 307 Y C -1.348 174.533 175.900 -0.031 0.000 1.270 307 Y CA -1.184 56.889 58.100 -0.046 0.000 1.472 307 Y CB -1.043 37.416 38.460 -0.002 0.000 1.354 307 Y HN 0.317 nan 8.280 nan 0.000 0.611 308 P HA 0.046 nan 4.420 nan 0.000 0.268 308 P C -1.029 176.344 177.300 0.121 0.000 1.208 308 P CA -0.042 63.120 63.100 0.105 0.000 0.777 308 P CB 0.394 32.155 31.700 0.101 0.000 0.875 309 A N 2.846 125.726 122.820 0.100 0.000 2.492 309 A HA 0.171 4.489 4.320 -0.004 0.000 0.236 309 A C 0.133 177.796 177.584 0.132 0.000 1.078 309 A CA 0.286 52.390 52.037 0.110 0.000 0.773 309 A CB -0.612 18.449 19.000 0.102 0.000 1.023 309 A HN 0.480 nan 8.150 nan 0.000 0.504 310 I N 2.045 122.713 120.570 0.163 0.000 2.382 310 I HA 0.219 4.387 4.170 -0.004 0.000 0.285 310 I C 0.306 176.559 176.117 0.227 0.000 1.007 310 I CA -0.500 60.930 61.300 0.217 0.000 1.142 310 I CB 1.345 39.548 38.000 0.338 0.000 1.289 310 I HN 0.498 nan 8.210 nan 0.000 0.453 311 K N 6.396 126.900 120.400 0.174 0.000 2.284 311 K HA 0.736 5.053 4.320 -0.004 0.000 0.287 311 K C -0.923 175.781 176.600 0.173 0.000 1.081 311 K CA 0.071 56.455 56.287 0.162 0.000 0.910 311 K CB 1.165 33.737 32.500 0.120 0.000 1.088 311 K HN 0.785 nan 8.250 nan 0.000 0.478 312 A N 0.000 122.951 122.820 0.218 0.000 2.254 312 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 312 A CA 0.000 52.163 52.037 0.210 0.000 0.836 312 A CB 0.000 19.119 19.000 0.199 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486