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 1jmf_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 DIFLGVPFAI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.357 55.300 0.096 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 L N 3.070 124.384 121.223 0.152 0.000 2.013 2 L HA -0.159 4.182 4.340 0.001 0.000 0.212 2 L C 2.104 179.190 176.870 0.359 0.000 1.073 2 L CA 2.794 57.773 54.840 0.231 0.000 0.753 2 L CB -0.344 41.844 42.059 0.215 0.000 0.890 2 L HN 0.874 nan 8.230 nan 0.000 0.432 3 E N -1.509 118.874 120.200 0.305 0.000 2.511 3 E HA -0.235 4.116 4.350 0.001 0.000 0.196 3 E C 1.766 178.576 176.600 0.349 0.000 1.066 3 E CA 0.318 56.957 56.400 0.399 0.000 0.871 3 E CB -0.167 29.673 29.700 0.233 0.000 0.863 3 E HN 0.518 nan 8.360 nan 0.000 0.520 4 Q N 1.652 121.585 119.800 0.222 0.000 2.112 4 Q HA -0.108 4.233 4.340 0.001 0.000 0.206 4 Q C -0.728 175.340 176.000 0.113 0.000 0.987 4 Q CA 2.058 57.944 55.803 0.138 0.000 0.858 4 Q CB -1.067 27.718 28.738 0.079 0.000 0.905 4 Q HN 0.325 nan 8.270 nan 0.000 0.420 5 P HA -0.171 nan 4.420 nan 0.000 0.217 5 P C 0.608 177.971 177.300 0.105 0.000 1.148 5 P CA 1.190 64.278 63.100 -0.021 0.000 0.828 5 P CB -0.241 31.259 31.700 -0.335 0.000 0.783 6 Y N 0.082 120.485 120.300 0.171 0.000 2.220 6 Y HA -0.101 4.450 4.550 0.001 0.000 0.291 6 Y C 1.982 177.925 175.900 0.072 0.000 1.129 6 Y CA 1.319 59.524 58.100 0.175 0.000 1.161 6 Y CB -0.921 37.698 38.460 0.264 0.000 0.997 6 Y HN -0.220 nan 8.280 nan 0.000 0.522 7 L N -0.057 121.207 121.223 0.069 0.000 2.046 7 L HA -0.215 4.126 4.340 0.001 0.000 0.208 7 L C 2.112 178.911 176.870 -0.118 0.000 1.077 7 L CA 1.420 56.237 54.840 -0.038 0.000 0.747 7 L CB -0.631 41.471 42.059 0.071 0.000 0.896 7 L HN 0.198 nan 8.230 nan 0.000 0.432 8 D N 0.210 120.571 120.400 -0.066 0.000 2.092 8 D HA -0.212 4.429 4.640 0.001 0.000 0.193 8 D C 2.243 178.456 176.300 -0.144 0.000 0.994 8 D CA 1.115 55.075 54.000 -0.068 0.000 0.828 8 D CB -0.242 40.548 40.800 -0.017 0.000 0.963 8 D HN 0.204 nan 8.370 nan 0.000 0.450 9 L N 0.571 121.661 121.223 -0.223 0.000 2.013 9 L HA -0.247 4.093 4.340 0.001 0.000 0.212 9 L C 2.228 178.842 176.870 -0.426 0.000 1.073 9 L CA 1.728 56.309 54.840 -0.432 0.000 0.753 9 L CB -0.302 41.429 42.059 -0.547 0.000 0.890 9 L HN -0.031 nan 8.230 nan 0.000 0.432 10 A N 0.005 122.555 122.820 -0.449 0.000 1.858 10 A HA -0.293 4.028 4.320 0.001 0.000 0.216 10 A C 2.349 179.801 177.584 -0.219 0.000 1.190 10 A CA 2.008 53.831 52.037 -0.356 0.000 0.617 10 A CB -0.611 18.160 19.000 -0.382 0.000 0.827 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 K N -0.036 120.259 120.400 -0.175 0.000 2.074 11 K HA -0.235 4.086 4.320 0.001 0.000 0.209 11 K C 2.178 178.712 176.600 -0.110 0.000 1.048 11 K CA 1.985 58.202 56.287 -0.118 0.000 0.926 11 K CB -0.185 32.264 32.500 -0.085 0.000 0.713 11 K HN 0.471 nan 8.250 nan 0.000 0.444 12 K N 0.318 120.645 120.400 -0.122 0.000 2.026 12 K HA -0.126 4.195 4.320 0.001 0.000 0.208 12 K C 1.860 178.402 176.600 -0.096 0.000 1.048 12 K CA 1.621 57.850 56.287 -0.096 0.000 0.929 12 K CB -0.025 32.416 32.500 -0.098 0.000 0.713 12 K HN 0.036 nan 8.250 nan 0.000 0.439 13 V N 1.941 121.772 119.914 -0.137 0.000 2.407 13 V HA -0.250 3.870 4.120 0.001 0.000 0.248 13 V C 2.346 178.408 176.094 -0.053 0.000 1.055 13 V CA 1.506 63.751 62.300 -0.091 0.000 1.049 13 V CB -0.380 31.367 31.823 -0.127 0.000 0.662 13 V HN 0.315 nan 8.190 nan 0.000 0.455 14 L N -0.232 120.927 121.223 -0.106 0.000 2.012 14 L HA -0.201 4.139 4.340 0.001 0.000 0.210 14 L C 2.360 179.176 176.870 -0.089 0.000 1.073 14 L CA 1.764 56.516 54.840 -0.146 0.000 0.748 14 L CB -0.682 41.286 42.059 -0.151 0.000 0.891 14 L HN 0.360 nan 8.230 nan 0.000 0.431 15 D N -0.200 120.159 120.400 -0.069 0.000 2.087 15 D HA -0.146 4.494 4.640 0.001 0.000 0.201 15 D C 2.108 178.375 176.300 -0.055 0.000 0.980 15 D CA 1.178 55.147 54.000 -0.052 0.000 0.849 15 D CB -0.193 40.578 40.800 -0.047 0.000 1.001 15 D HN 0.170 nan 8.370 nan 0.000 0.452 16 E N 0.266 120.434 120.200 -0.054 0.000 2.435 16 E HA 0.167 4.517 4.350 0.001 0.000 0.195 16 E C 0.793 177.302 176.600 -0.151 0.000 1.029 16 E CA 0.060 56.410 56.400 -0.084 0.000 0.865 16 E CB -0.084 29.616 29.700 0.000 0.000 0.833 16 E HN 0.143 nan 8.360 nan 0.000 0.510 17 G N 0.799 109.580 108.800 -0.030 0.000 2.298 17 G HA2 0.030 3.990 3.960 0.001 0.000 0.263 17 G HA3 0.030 3.990 3.960 0.001 0.000 0.263 17 G C -0.825 174.085 174.900 0.017 0.000 1.229 17 G CA -0.167 44.974 45.100 0.068 0.000 0.976 17 G HN 0.172 nan 8.290 nan 0.000 0.459 18 H N 1.276 120.369 119.070 0.039 0.000 2.511 18 H HA 0.329 4.885 4.556 0.001 0.000 0.346 18 H C -0.010 175.208 175.328 -0.184 0.000 1.128 18 H CA -0.586 55.448 56.048 -0.023 0.000 1.342 18 H CB 1.148 30.907 29.762 -0.006 0.000 1.470 18 H HN 0.493 nan 8.280 nan 0.000 0.546 19 F N 2.154 121.894 119.950 -0.350 0.000 2.506 19 F HA 0.242 4.769 4.527 0.001 0.000 0.351 19 F C 0.136 175.791 175.800 -0.242 0.000 1.136 19 F CA 0.177 57.852 58.000 -0.541 0.000 1.298 19 F CB 0.298 38.997 39.000 -0.502 0.000 1.145 19 F HN 0.472 nan 8.300 nan 0.000 0.593 20 K N 7.886 127.798 120.400 -0.812 0.000 2.571 20 K HA 0.388 4.708 4.320 0.001 0.000 0.252 20 K C -3.087 173.154 176.600 -0.599 0.000 0.956 20 K CA -1.785 54.252 56.287 -0.416 0.000 0.822 20 K CB 1.998 34.335 32.500 -0.272 0.000 1.286 20 K HN 0.276 nan 8.250 nan 0.000 0.439 21 P HA 0.161 nan 4.420 nan 0.000 0.274 21 P C -1.300 175.922 177.300 -0.131 0.000 1.256 21 P CA 0.065 63.104 63.100 -0.102 0.000 0.795 21 P CB 0.947 32.720 31.700 0.123 0.000 1.038 22 D N -1.266 119.087 120.400 -0.077 0.000 2.752 22 D HA 0.159 4.800 4.640 0.001 0.000 0.313 22 D C 0.894 177.113 176.300 -0.135 0.000 1.225 22 D CA -0.771 53.162 54.000 -0.112 0.000 0.976 22 D CB 1.032 41.721 40.800 -0.184 0.000 1.443 22 D HN 0.191 nan 8.370 nan 0.000 0.515 23 R N -0.119 120.302 120.500 -0.132 0.000 2.171 23 R HA -0.118 4.223 4.340 0.001 0.000 0.226 23 R C 0.732 176.840 176.300 -0.321 0.000 1.113 23 R CA 2.345 58.339 56.100 -0.177 0.000 0.887 23 R CB -1.117 29.150 30.300 -0.054 0.000 0.830 23 R HN 0.722 nan 8.270 nan 0.000 0.432 24 T N -0.735 113.741 114.554 -0.130 0.000 2.902 24 T HA -0.031 4.320 4.350 0.001 0.000 0.301 24 T C 0.272 174.910 174.700 -0.104 0.000 1.012 24 T CA 0.027 62.075 62.100 -0.087 0.000 1.151 24 T CB 0.514 69.375 68.868 -0.012 0.000 0.946 24 T HN 0.392 nan 8.240 nan 0.000 0.542 25 H N 1.585 120.714 119.070 0.099 0.000 2.832 25 H HA 0.162 4.719 4.556 0.001 0.000 0.297 25 H C 0.751 176.146 175.328 0.113 0.000 1.103 25 H CA -0.104 55.999 56.048 0.092 0.000 1.201 25 H CB -0.476 29.326 29.762 0.067 0.000 1.291 25 H HN 0.633 nan 8.280 nan 0.000 0.614 26 T N -0.500 114.168 114.554 0.190 0.000 2.899 26 T HA 0.371 4.722 4.350 0.001 0.000 0.284 26 T C 1.142 175.952 174.700 0.184 0.000 1.004 26 T CA -0.487 61.731 62.100 0.196 0.000 1.043 26 T CB 1.634 70.611 68.868 0.182 0.000 1.013 26 T HN 0.447 nan 8.240 nan 0.000 0.518 27 G N 0.789 109.688 108.800 0.165 0.000 2.476 27 G HA2 0.566 4.527 3.960 0.001 0.000 0.286 27 G HA3 0.566 4.527 3.960 0.001 0.000 0.286 27 G C -0.219 174.539 174.900 -0.236 0.000 1.177 27 G CA -0.555 44.514 45.100 -0.052 0.000 0.870 27 G HN 0.900 nan 8.290 nan 0.000 0.528 28 T N -1.937 112.224 114.554 -0.655 0.000 2.903 28 T HA 0.568 4.918 4.350 0.001 0.000 0.299 28 T C -1.457 172.918 174.700 -0.542 0.000 1.093 28 T CA -0.776 61.029 62.100 -0.491 0.000 1.002 28 T CB 1.678 70.177 68.868 -0.615 0.000 1.127 28 T HN 0.326 nan 8.240 nan 0.000 0.488 29 Y N 1.217 121.348 120.300 -0.282 0.000 2.335 29 Y HA 0.657 5.208 4.550 0.001 0.000 0.339 29 Y C 0.739 176.573 175.900 -0.109 0.000 0.987 29 Y CA -0.288 57.720 58.100 -0.153 0.000 1.140 29 Y CB 1.812 40.228 38.460 -0.074 0.000 1.173 29 Y HN 0.888 nan 8.280 nan 0.000 0.486 30 S N 5.118 120.809 115.700 -0.016 0.000 2.568 30 S HA 0.862 5.332 4.470 0.001 0.000 0.293 30 S C -0.990 173.669 174.600 0.099 0.000 1.089 30 S CA -0.650 57.568 58.200 0.031 0.000 0.945 30 S CB 0.576 63.758 63.200 -0.029 0.000 1.077 30 S HN 0.591 nan 8.310 nan 0.000 0.485 31 I N 0.654 121.282 120.570 0.097 0.000 2.730 31 I HA 0.764 4.934 4.170 0.001 0.000 0.298 31 I C -1.653 174.584 176.117 0.200 0.000 1.089 31 I CA -1.001 60.380 61.300 0.134 0.000 1.041 31 I CB 1.909 39.942 38.000 0.055 0.000 1.235 31 I HN 0.566 nan 8.210 nan 0.000 0.423 32 F N 4.515 124.494 119.950 0.047 0.000 2.467 32 F HA 0.798 5.325 4.527 0.001 0.000 0.336 32 F C 0.398 176.245 175.800 0.080 0.000 1.123 32 F CA -0.282 57.752 58.000 0.056 0.000 0.964 32 F CB 1.503 40.524 39.000 0.035 0.000 1.136 32 F HN 0.982 nan 8.300 nan 0.000 0.447 33 G N 4.203 112.728 108.800 -0.458 0.000 3.313 33 G HA2 0.034 3.994 3.960 0.001 0.000 0.563 33 G HA3 0.034 3.994 3.960 0.001 0.000 0.563 33 G C -1.489 173.392 174.900 -0.031 0.000 1.037 33 G CA -0.085 44.808 45.100 -0.344 0.000 0.848 33 G HN 1.364 nan 8.290 nan 0.000 0.416 34 H N 0.585 119.622 119.070 -0.056 0.000 3.094 34 H HA 0.723 5.279 4.556 0.001 0.000 0.346 34 H C -0.781 174.618 175.328 0.118 0.000 1.238 34 H CA -0.277 55.779 56.048 0.013 0.000 1.209 34 H CB 1.887 31.624 29.762 -0.041 0.000 1.911 34 H HN 0.787 nan 8.280 nan 0.000 0.540 35 Q N 5.381 125.034 119.800 -0.244 0.000 2.315 35 Q HA 0.510 4.851 4.340 0.001 0.000 0.273 35 Q C -1.543 174.381 176.000 -0.126 0.000 1.053 35 Q CA -0.948 54.820 55.803 -0.059 0.000 0.817 35 Q CB 1.927 30.589 28.738 -0.127 0.000 1.326 35 Q HN 0.718 nan 8.270 nan 0.000 0.423 36 M N 1.398 121.011 119.600 0.022 0.000 2.755 36 M HA 0.717 5.197 4.480 0.001 0.000 0.298 36 M C -1.243 174.925 176.300 -0.220 0.000 1.251 36 M CA -1.092 54.160 55.300 -0.080 0.000 0.817 36 M CB 2.617 35.231 32.600 0.024 0.000 1.760 36 M HN 0.619 nan 8.290 nan 0.000 0.473 37 R N 1.159 121.423 120.500 -0.392 0.000 2.508 37 R HA 0.567 4.908 4.340 0.001 0.000 0.283 37 R C -2.502 173.554 176.300 -0.407 0.000 1.120 37 R CA -0.304 55.604 56.100 -0.320 0.000 0.958 37 R CB 1.636 31.820 30.300 -0.193 0.000 1.215 37 R HN 0.768 nan 8.270 nan 0.000 0.427 38 F N 2.182 122.150 119.950 0.030 0.000 2.436 38 F HA 0.247 4.775 4.527 0.001 0.000 0.340 38 F C 0.463 176.315 175.800 0.086 0.000 1.113 38 F CA -0.752 57.303 58.000 0.091 0.000 1.022 38 F CB 1.568 40.667 39.000 0.165 0.000 1.128 38 F HN 0.377 nan 8.300 nan 0.000 0.466 39 D N 4.333 124.870 120.400 0.228 0.000 2.468 39 D HA 0.157 4.798 4.640 0.001 0.000 0.218 39 D C 0.956 177.366 176.300 0.183 0.000 1.155 39 D CA 0.036 54.133 54.000 0.161 0.000 0.924 39 D CB 0.495 41.360 40.800 0.109 0.000 1.029 39 D HN 0.559 nan 8.370 nan 0.000 0.515 40 L N 2.368 123.704 121.223 0.188 0.000 2.651 40 L HA -0.154 4.187 4.340 0.001 0.000 0.236 40 L C 2.082 179.063 176.870 0.185 0.000 1.173 40 L CA 0.785 55.738 54.840 0.188 0.000 0.843 40 L CB -0.590 41.547 42.059 0.130 0.000 0.964 40 L HN 0.335 nan 8.230 nan 0.000 0.454 41 S N -1.460 114.326 115.700 0.142 0.000 2.478 41 S HA -0.002 4.468 4.470 0.001 0.000 0.222 41 S C 1.791 176.467 174.600 0.127 0.000 1.008 41 S CA -0.091 58.187 58.200 0.130 0.000 0.928 41 S CB 0.104 63.362 63.200 0.098 0.000 0.781 41 S HN 0.247 nan 8.310 nan 0.000 0.518 42 K N 1.579 122.056 120.400 0.128 0.000 2.365 42 K HA 0.380 4.700 4.320 0.001 0.000 0.197 42 K C 1.189 177.861 176.600 0.119 0.000 1.042 42 K CA 0.748 57.103 56.287 0.114 0.000 0.987 42 K CB -0.170 32.396 32.500 0.110 0.000 0.779 42 K HN 0.587 nan 8.250 nan 0.000 0.484 43 G N 0.354 109.242 108.800 0.146 0.000 2.359 43 G HA2 0.084 4.045 3.960 0.001 0.000 0.293 43 G HA3 0.084 4.045 3.960 0.001 0.000 0.293 43 G C -1.927 173.082 174.900 0.182 0.000 1.300 43 G CA -1.056 44.131 45.100 0.145 0.000 0.888 43 G HN -0.025 nan 8.290 nan 0.000 0.541 44 F N 3.002 122.933 119.950 -0.032 0.000 2.411 44 F HA 0.587 5.114 4.527 0.001 0.000 0.355 44 F C -1.228 174.503 175.800 -0.116 0.000 1.117 44 F CA -2.465 55.479 58.000 -0.094 0.000 1.139 44 F CB 1.905 40.761 39.000 -0.240 0.000 1.120 44 F HN 0.160 nan 8.300 nan 0.000 0.493 45 P HA -0.035 nan 4.420 nan 0.000 0.277 45 P C -0.404 176.562 177.300 -0.557 0.000 1.617 45 P CA 0.173 62.928 63.100 -0.574 0.000 0.829 45 P CB -0.187 31.005 31.700 -0.847 0.000 1.774 46 L N 0.834 121.825 121.223 -0.387 0.000 2.281 46 L HA 0.179 4.519 4.340 0.001 0.000 0.285 46 L C 0.334 177.136 176.870 -0.113 0.000 1.074 46 L CA -0.644 54.031 54.840 -0.276 0.000 0.817 46 L CB 0.201 42.049 42.059 -0.353 0.000 1.168 46 L HN -0.020 nan 8.230 nan 0.000 0.434 47 L N 4.551 125.713 121.223 -0.103 0.000 2.578 47 L HA 0.015 4.355 4.340 0.001 0.000 0.279 47 L C 1.340 178.317 176.870 0.178 0.000 1.227 47 L CA 0.625 55.462 54.840 -0.005 0.000 0.900 47 L CB 0.336 42.330 42.059 -0.108 0.000 1.144 47 L HN 0.864 nan 8.230 nan 0.000 0.496 48 T N -4.035 110.624 114.554 0.176 0.000 3.023 48 T HA -0.027 4.324 4.350 0.001 0.000 0.253 48 T C 1.250 176.088 174.700 0.230 0.000 1.038 48 T CA 0.329 62.551 62.100 0.204 0.000 0.962 48 T CB -0.071 68.911 68.868 0.190 0.000 1.018 48 T HN 0.718 nan 8.240 nan 0.000 0.521 49 T N 0.061 114.694 114.554 0.132 0.000 3.169 49 T HA 0.302 4.652 4.350 0.001 0.000 0.250 49 T C 0.207 174.909 174.700 0.003 0.000 1.111 49 T CA -0.410 61.678 62.100 -0.019 0.000 1.010 49 T CB -0.646 68.175 68.868 -0.078 0.000 0.984 49 T HN 0.788 nan 8.240 nan 0.000 0.537 50 K N -0.237 120.217 120.400 0.091 0.000 2.663 50 K HA 0.222 4.543 4.320 0.001 0.000 0.267 50 K C -1.611 175.032 176.600 0.072 0.000 1.004 50 K CA -0.886 55.451 56.287 0.083 0.000 0.947 50 K CB 0.841 33.374 32.500 0.055 0.000 1.372 50 K HN -0.043 nan 8.250 nan 0.000 0.411 51 K N 3.105 123.544 120.400 0.064 0.000 2.412 51 K HA 0.170 4.490 4.320 0.001 0.000 0.284 51 K C -0.808 175.841 176.600 0.081 0.000 1.046 51 K CA -0.400 55.930 56.287 0.071 0.000 0.999 51 K CB 0.725 33.242 32.500 0.028 0.000 0.941 51 K HN 0.427 nan 8.250 nan 0.000 0.474 52 V N 7.444 127.431 119.914 0.122 0.000 2.435 52 V HA 0.282 4.402 4.120 0.001 0.000 0.290 52 V C -1.984 174.099 176.094 -0.018 0.000 1.030 52 V CA -1.823 60.435 62.300 -0.070 0.000 0.881 52 V CB 1.343 33.027 31.823 -0.232 0.000 0.983 52 V HN 0.830 nan 8.190 nan 0.000 0.445 53 P HA 0.100 nan 4.420 nan 0.000 0.268 53 P C 0.562 177.861 177.300 -0.001 0.000 1.541 53 P CA -0.151 62.965 63.100 0.028 0.000 1.093 53 P CB 0.342 32.092 31.700 0.084 0.000 1.551 54 F N 4.188 124.054 119.950 -0.140 0.000 2.192 54 F HA -0.125 4.402 4.527 0.001 0.000 0.301 54 F C 2.207 177.943 175.800 -0.106 0.000 1.079 54 F CA 2.236 60.131 58.000 -0.174 0.000 1.303 54 F CB -0.782 38.088 39.000 -0.216 0.000 1.024 54 F HN 0.302 nan 8.300 nan 0.000 0.494 55 G N 0.453 109.253 108.800 0.001 0.000 2.440 55 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 55 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 55 G C 1.839 176.685 174.900 -0.090 0.000 1.154 55 G CA 1.062 46.122 45.100 -0.067 0.000 0.767 55 G HN 0.425 nan 8.290 nan 0.000 0.552 56 L N -0.055 121.157 121.223 -0.018 0.000 2.017 56 L HA -0.032 4.308 4.340 0.001 0.000 0.208 56 L C 2.904 179.770 176.870 -0.006 0.000 1.073 56 L CA 0.833 55.698 54.840 0.042 0.000 0.745 56 L CB -0.426 41.754 42.059 0.202 0.000 0.894 56 L HN 0.219 nan 8.230 nan 0.000 0.432 57 I N -0.061 120.465 120.570 -0.073 0.000 2.179 57 I HA -0.327 3.843 4.170 0.001 0.000 0.242 57 I C 2.713 178.657 176.117 -0.287 0.000 1.088 57 I CA 1.394 62.615 61.300 -0.132 0.000 1.357 57 I CB -0.323 37.559 38.000 -0.197 0.000 1.051 57 I HN 0.230 nan 8.210 nan 0.000 0.409 58 K N 1.146 121.272 120.400 -0.458 0.000 2.002 58 K HA -0.208 4.112 4.320 0.001 0.000 0.209 58 K C 2.323 178.769 176.600 -0.257 0.000 1.048 58 K CA 2.180 58.192 56.287 -0.458 0.000 0.930 58 K CB -0.116 32.029 32.500 -0.593 0.000 0.714 58 K HN 0.378 nan 8.250 nan 0.000 0.438 59 S N 0.306 115.890 115.700 -0.194 0.000 2.423 59 S HA -0.185 4.285 4.470 0.001 0.000 0.231 59 S C 1.948 176.472 174.600 -0.126 0.000 1.014 59 S CA 1.336 59.437 58.200 -0.164 0.000 0.965 59 S CB -0.206 62.876 63.200 -0.197 0.000 0.785 59 S HN 0.504 nan 8.310 nan 0.000 0.495 60 E N 0.943 121.024 120.200 -0.197 0.000 2.028 60 E HA -0.129 4.221 4.350 0.001 0.000 0.190 60 E C 2.079 178.281 176.600 -0.664 0.000 0.984 60 E CA 1.059 57.262 56.400 -0.328 0.000 0.800 60 E CB -0.275 29.274 29.700 -0.252 0.000 0.758 60 E HN 0.425 nan 8.360 nan 0.000 0.448 61 L N 1.259 122.159 121.223 -0.538 0.000 2.043 61 L HA -0.182 4.159 4.340 0.001 0.000 0.212 61 L C 2.201 178.924 176.870 -0.246 0.000 1.075 61 L CA 1.560 56.147 54.840 -0.422 0.000 0.752 61 L CB -0.537 41.385 42.059 -0.229 0.000 0.891 61 L HN 0.258 nan 8.230 nan 0.000 0.432 62 L N -2.343 118.737 121.223 -0.239 0.000 2.046 62 L HA -0.243 4.098 4.340 0.001 0.000 0.208 62 L C 2.364 178.853 176.870 -0.635 0.000 1.077 62 L CA 1.621 56.264 54.840 -0.329 0.000 0.747 62 L CB -0.916 41.012 42.059 -0.217 0.000 0.896 62 L HN 0.478 nan 8.230 nan 0.000 0.432 63 W N 0.701 121.573 121.300 -0.713 0.000 2.321 63 W HA -0.273 4.387 4.660 0.001 0.000 0.306 63 W C 2.321 178.642 176.519 -0.330 0.000 1.217 63 W CA 1.476 58.380 57.345 -0.734 0.000 1.257 63 W CB -0.412 28.799 29.460 -0.415 0.000 1.145 63 W HN 0.023 nan 8.180 nan 0.000 0.509 64 F N 0.147 119.888 119.950 -0.348 0.000 2.075 64 F HA -0.162 4.365 4.527 0.001 0.000 0.297 64 F C 2.349 178.019 175.800 -0.216 0.000 1.113 64 F CA 1.164 58.874 58.000 -0.483 0.000 1.218 64 F CB -1.633 37.029 39.000 -0.564 0.000 0.984 64 F HN -0.160 nan 8.300 nan 0.000 0.472 65 L N -0.865 120.460 121.223 0.171 0.000 2.353 65 L HA -0.212 4.128 4.340 0.001 0.000 0.220 65 L C 1.708 178.731 176.870 0.255 0.000 1.133 65 L CA 1.224 56.263 54.840 0.331 0.000 0.798 65 L CB -0.886 41.389 42.059 0.360 0.000 0.922 65 L HN 0.342 nan 8.230 nan 0.000 0.445 66 H N -0.623 118.404 119.070 -0.072 0.000 2.539 66 H HA 0.113 4.669 4.556 0.001 0.000 0.269 66 H C 1.540 176.721 175.328 -0.246 0.000 0.980 66 H CA 0.094 56.033 56.048 -0.182 0.000 1.152 66 H CB 0.366 29.969 29.762 -0.265 0.000 1.407 66 H HN 0.435 nan 8.280 nan 0.000 0.564 67 G N 2.091 110.809 108.800 -0.137 0.000 2.258 67 G HA2 -0.294 3.666 3.960 0.001 0.000 0.274 67 G HA3 -0.294 3.666 3.960 0.001 0.000 0.274 67 G C -0.251 174.475 174.900 -0.289 0.000 1.021 67 G CA 0.651 45.628 45.100 -0.204 0.000 0.798 67 G HN 0.440 nan 8.290 nan 0.000 0.507 68 D N -0.427 119.722 120.400 -0.419 0.000 2.225 68 D HA 0.607 5.247 4.640 0.001 0.000 0.249 68 D C 1.531 177.331 176.300 -0.833 0.000 1.052 68 D CA 0.398 54.118 54.000 -0.466 0.000 0.909 68 D CB 1.045 41.630 40.800 -0.358 0.000 1.186 68 D HN 0.284 nan 8.370 nan 0.000 0.431 69 T N -0.318 113.974 114.554 -0.438 0.000 3.144 69 T HA 0.185 4.536 4.350 0.001 0.000 0.290 69 T C 0.415 175.225 174.700 0.185 0.000 0.966 69 T CA -0.664 61.202 62.100 -0.390 0.000 0.907 69 T CB -0.153 68.533 68.868 -0.304 0.000 1.152 69 T HN 0.241 nan 8.240 nan 0.000 0.532 70 N N 0.947 119.876 118.700 0.381 0.000 2.473 70 N HA 0.342 5.082 4.740 0.001 0.000 0.291 70 N C 0.479 176.269 175.510 0.467 0.000 1.083 70 N CA -0.464 52.813 53.050 0.380 0.000 0.951 70 N CB 1.387 40.000 38.487 0.210 0.000 1.164 70 N HN -0.078 nan 8.380 nan 0.000 0.480 71 I N 3.156 123.862 120.570 0.226 0.000 2.493 71 I HA -0.072 4.098 4.170 0.001 0.000 0.254 71 I C 2.473 178.563 176.117 -0.045 0.000 1.160 71 I CA 0.603 61.912 61.300 0.015 0.000 1.445 71 I CB -0.589 37.488 38.000 0.128 0.000 1.086 71 I HN 0.637 nan 8.210 nan 0.000 0.433 72 R N 0.057 120.575 120.500 0.030 0.000 2.133 72 R HA -0.286 4.055 4.340 0.001 0.000 0.247 72 R C 2.390 178.703 176.300 0.022 0.000 1.151 72 R CA 2.002 58.102 56.100 -0.000 0.000 0.971 72 R CB -0.563 29.754 30.300 0.029 0.000 0.866 72 R HN 0.332 nan 8.270 nan 0.000 0.447 73 F N 0.763 120.676 119.950 -0.063 0.000 2.146 73 F HA -0.087 4.440 4.527 0.001 0.000 0.298 73 F C 1.749 177.449 175.800 -0.167 0.000 1.096 73 F CA 1.311 59.281 58.000 -0.050 0.000 1.275 73 F CB -0.097 38.932 39.000 0.049 0.000 1.008 73 F HN -0.026 nan 8.300 nan 0.000 0.480 74 L N -0.150 120.886 121.223 -0.311 0.000 2.056 74 L HA -0.222 4.119 4.340 0.001 0.000 0.207 74 L C 2.489 179.152 176.870 -0.345 0.000 1.078 74 L CA 1.074 55.659 54.840 -0.424 0.000 0.749 74 L CB -0.873 40.859 42.059 -0.544 0.000 0.901 74 L HN 0.231 nan 8.230 nan 0.000 0.433 75 L N -0.509 120.523 121.223 -0.318 0.000 2.042 75 L HA -0.254 4.086 4.340 0.001 0.000 0.210 75 L C 2.637 179.346 176.870 -0.269 0.000 1.076 75 L CA 1.373 56.006 54.840 -0.344 0.000 0.749 75 L CB -0.527 41.383 42.059 -0.248 0.000 0.893 75 L HN 0.368 nan 8.230 nan 0.000 0.432 76 Q N -0.959 118.707 119.800 -0.222 0.000 2.439 76 Q HA -0.193 4.147 4.340 0.001 0.000 0.211 76 Q C 0.832 176.621 176.000 -0.351 0.000 0.978 76 Q CA 1.000 56.667 55.803 -0.227 0.000 0.897 76 Q CB -0.008 28.627 28.738 -0.172 0.000 0.956 76 Q HN 0.594 nan 8.270 nan 0.000 0.483 77 H N -1.092 117.734 119.070 -0.407 0.000 2.528 77 H HA 0.302 4.859 4.556 0.001 0.000 0.282 77 H C -0.105 175.078 175.328 -0.241 0.000 1.097 77 H CA -0.160 55.676 56.048 -0.352 0.000 1.121 77 H CB 0.496 29.975 29.762 -0.472 0.000 1.590 77 H HN 0.078 nan 8.280 nan 0.000 0.553 78 R N -0.547 119.850 120.500 -0.172 0.000 3.994 78 R HA -0.188 4.152 4.340 0.001 0.000 0.403 78 R C -0.166 176.081 176.300 -0.089 0.000 1.126 78 R CA 0.591 56.635 56.100 -0.093 0.000 1.143 78 R CB -1.435 28.857 30.300 -0.013 0.000 1.695 78 R HN 0.255 nan 8.270 nan 0.000 0.555 79 N N 0.702 119.282 118.700 -0.200 0.000 2.444 79 N HA 0.070 4.810 4.740 0.001 0.000 0.271 79 N C 0.108 175.449 175.510 -0.282 0.000 1.069 79 N CA 0.282 53.257 53.050 -0.125 0.000 0.965 79 N CB 0.561 38.978 38.487 -0.117 0.000 1.092 79 N HN 0.248 nan 8.380 nan 0.000 0.476 80 H N 3.818 122.891 119.070 0.006 0.000 2.916 80 H HA 0.206 4.762 4.556 0.001 0.000 0.262 80 H C 1.382 176.742 175.328 0.052 0.000 1.178 80 H CA -0.097 55.963 56.048 0.020 0.000 1.090 80 H CB 1.003 30.752 29.762 -0.023 0.000 1.657 80 H HN 0.516 nan 8.280 nan 0.000 0.601 81 I N -0.252 120.415 120.570 0.162 0.000 2.381 81 I HA -0.272 3.899 4.170 0.001 0.000 0.255 81 I C 1.056 177.169 176.117 -0.007 0.000 1.140 81 I CA 1.839 63.178 61.300 0.064 0.000 1.404 81 I CB -0.108 37.939 38.000 0.079 0.000 1.075 81 I HN 0.278 nan 8.210 nan 0.000 0.433 82 W N 0.332 121.738 121.300 0.178 0.000 3.123 82 W HA 0.136 4.797 4.660 0.001 0.000 0.383 82 W C 1.561 178.271 176.519 0.318 0.000 1.102 82 W CA -0.520 57.041 57.345 0.361 0.000 1.865 82 W CB -0.168 29.466 29.460 0.290 0.000 1.111 82 W HN -0.023 nan 8.180 nan 0.000 0.621 83 D N 0.961 121.564 120.400 0.338 0.000 2.108 83 D HA -0.232 4.409 4.640 0.001 0.000 0.190 83 D C 1.697 178.134 176.300 0.229 0.000 0.995 83 D CA 1.790 55.958 54.000 0.279 0.000 0.834 83 D CB -0.360 40.544 40.800 0.173 0.000 0.967 83 D HN 0.264 nan 8.370 nan 0.000 0.446 84 E N -0.480 119.782 120.200 0.104 0.000 2.187 84 E HA -0.221 4.129 4.350 0.001 0.000 0.199 84 E C 2.223 178.906 176.600 0.138 0.000 1.004 84 E CA 0.988 57.472 56.400 0.139 0.000 0.813 84 E CB -0.300 29.347 29.700 -0.088 0.000 0.736 84 E HN 0.517 nan 8.360 nan 0.000 0.468 85 W N 0.465 121.946 121.300 0.302 0.000 2.388 85 W HA -0.104 4.557 4.660 0.001 0.000 0.294 85 W C 2.594 179.270 176.519 0.262 0.000 1.212 85 W CA 0.656 58.180 57.345 0.299 0.000 1.271 85 W CB -0.098 29.610 29.460 0.414 0.000 1.126 85 W HN 0.074 nan 8.180 nan 0.000 0.535 86 A N -0.662 122.446 122.820 0.480 0.000 1.935 86 A HA -0.089 4.231 4.320 0.001 0.000 0.214 86 A C 1.662 179.263 177.584 0.029 0.000 1.178 86 A CA 0.863 53.119 52.037 0.365 0.000 0.640 86 A CB -1.132 18.190 19.000 0.538 0.000 0.825 86 A HN 0.310 nan 8.150 nan 0.000 0.447 87 F N 1.287 120.967 119.950 -0.451 0.000 2.126 87 F HA -0.173 4.354 4.527 0.001 0.000 0.299 87 F C 2.055 177.635 175.800 -0.367 0.000 1.096 87 F CA 2.120 59.600 58.000 -0.867 0.000 1.255 87 F CB -0.229 38.362 39.000 -0.681 0.000 0.997 87 F HN 0.423 nan 8.300 nan 0.000 0.479 88 E N -0.058 120.033 120.200 -0.182 0.000 2.204 88 E HA -0.263 4.088 4.350 0.001 0.000 0.195 88 E C 2.079 178.636 176.600 -0.071 0.000 0.990 88 E CA 1.051 57.402 56.400 -0.082 0.000 0.821 88 E CB -0.064 29.792 29.700 0.260 0.000 0.750 88 E HN 0.352 nan 8.360 nan 0.000 0.477 89 K N 0.389 120.816 120.400 0.047 0.000 2.062 89 K HA -0.116 4.204 4.320 0.001 0.000 0.205 89 K C 1.755 178.484 176.600 0.215 0.000 1.051 89 K CA 1.269 57.654 56.287 0.164 0.000 0.941 89 K CB -0.430 32.225 32.500 0.258 0.000 0.719 89 K HN 0.352 nan 8.250 nan 0.000 0.440 90 W N 0.333 121.549 121.300 -0.139 0.000 2.335 90 W HA -0.219 4.442 4.660 0.001 0.000 0.311 90 W C 1.174 177.432 176.519 -0.436 0.000 1.213 90 W CA 1.154 58.303 57.345 -0.327 0.000 1.274 90 W CB 0.004 29.196 29.460 -0.447 0.000 1.148 90 W HN -0.136 nan 8.180 nan 0.000 0.498 91 V N 2.221 121.620 119.914 -0.859 0.000 2.667 91 V HA -0.286 3.834 4.120 0.001 0.000 0.252 91 V C 2.070 177.928 176.094 -0.394 0.000 1.065 91 V CA 2.451 64.123 62.300 -1.046 0.000 1.083 91 V CB -0.826 30.271 31.823 -1.209 0.000 0.692 91 V HN 0.210 nan 8.190 nan 0.000 0.468 92 K N 1.550 121.829 120.400 -0.202 0.000 2.444 92 K HA 0.091 4.412 4.320 0.001 0.000 0.193 92 K C 0.646 177.249 176.600 0.004 0.000 1.024 92 K CA 0.373 56.629 56.287 -0.052 0.000 1.077 92 K CB -0.237 32.266 32.500 0.005 0.000 0.833 92 K HN 0.523 nan 8.250 nan 0.000 0.517 93 S N -0.166 115.534 115.700 0.001 0.000 2.651 93 S HA 0.253 4.724 4.470 0.001 0.000 0.291 93 S C 0.014 174.625 174.600 0.018 0.000 1.141 93 S CA -0.767 57.495 58.200 0.103 0.000 1.027 93 S CB 1.474 64.900 63.200 0.377 0.000 1.043 93 S HN 0.055 nan 8.310 nan 0.000 0.530 94 D N 0.892 121.344 120.400 0.086 0.000 2.172 94 D HA -0.143 4.497 4.640 0.001 0.000 0.196 94 D C 1.641 177.892 176.300 -0.082 0.000 0.999 94 D CA 1.327 55.366 54.000 0.066 0.000 0.856 94 D CB -0.070 40.809 40.800 0.131 0.000 0.934 94 D HN 0.649 nan 8.370 nan 0.000 0.453 95 E N -0.171 119.978 120.200 -0.086 0.000 2.072 95 E HA -0.142 4.209 4.350 0.001 0.000 0.190 95 E C 0.292 176.364 176.600 -0.880 0.000 0.982 95 E CA 0.106 56.331 56.400 -0.292 0.000 0.803 95 E CB -0.324 29.553 29.700 0.295 0.000 0.755 95 E HN 0.343 nan 8.360 nan 0.000 0.453 96 Y N 2.295 121.920 120.300 -1.126 0.000 2.735 96 Y HA -0.137 4.413 4.550 0.001 0.000 0.367 96 Y C -0.634 174.866 175.900 -0.668 0.000 1.333 96 Y CA 0.672 58.010 58.100 -1.271 0.000 1.861 96 Y CB -1.056 36.519 38.460 -1.475 0.000 1.457 96 Y HN -0.003 nan 8.280 nan 0.000 0.457 97 H N 3.765 122.469 119.070 -0.610 0.000 2.702 97 H HA 0.505 5.061 4.556 0.001 0.000 0.252 97 H C 0.630 175.589 175.328 -0.615 0.000 1.493 97 H CA -0.126 55.641 56.048 -0.468 0.000 1.273 97 H CB 0.317 29.951 29.762 -0.213 0.000 1.537 97 H HN 0.739 nan 8.280 nan 0.000 0.547 98 G N 1.797 110.032 108.800 -0.941 0.000 3.086 98 G HA2 0.406 4.367 3.960 0.001 0.000 0.282 98 G HA3 0.406 4.367 3.960 0.001 0.000 0.282 98 G C -2.419 172.297 174.900 -0.308 0.000 1.343 98 G CA -1.418 43.266 45.100 -0.693 0.000 0.895 98 G HN 0.203 nan 8.290 nan 0.000 0.557 99 P HA 0.210 nan 4.420 nan 0.000 0.282 99 P C -0.747 176.697 177.300 0.239 0.000 1.286 99 P CA -0.492 62.679 63.100 0.119 0.000 0.777 99 P CB 0.244 32.046 31.700 0.171 0.000 1.184 100 D N -0.306 120.263 120.400 0.281 0.000 2.458 100 D HA 0.039 4.679 4.640 0.001 0.000 0.243 100 D C 0.094 176.718 176.300 0.540 0.000 1.146 100 D CA 0.131 54.335 54.000 0.340 0.000 0.877 100 D CB 0.441 41.399 40.800 0.264 0.000 1.176 100 D HN 0.120 nan 8.370 nan 0.000 0.461 101 M N 0.340 120.215 119.600 0.458 0.000 2.204 101 M HA 0.026 4.507 4.480 0.001 0.000 0.407 101 M C -0.448 176.146 176.300 0.490 0.000 0.920 101 M CA -0.103 55.486 55.300 0.482 0.000 1.037 101 M CB 0.531 33.223 32.600 0.152 0.000 2.010 101 M HN 0.423 nan 8.290 nan 0.000 0.674 102 T N -0.627 114.123 114.554 0.326 0.000 2.829 102 T HA 0.264 4.615 4.350 0.001 0.000 0.293 102 T C 0.503 175.323 174.700 0.199 0.000 0.970 102 T CA 0.563 62.796 62.100 0.221 0.000 1.168 102 T CB 0.457 69.394 68.868 0.114 0.000 0.911 102 T HN 0.452 nan 8.240 nan 0.000 0.535 103 D N 0.768 121.234 120.400 0.110 0.000 3.068 103 D HA -0.225 4.416 4.640 0.001 0.000 0.218 103 D C 0.544 176.829 176.300 -0.025 0.000 1.145 103 D CA 1.109 55.078 54.000 -0.051 0.000 0.896 103 D CB -1.764 39.012 40.800 -0.039 0.000 1.105 103 D HN 0.714 nan 8.370 nan 0.000 0.423 104 F N -1.456 118.588 119.950 0.157 0.000 2.063 104 F HA -0.151 4.376 4.527 0.001 0.000 0.297 104 F C 2.395 178.100 175.800 -0.158 0.000 1.099 104 F CA 1.801 59.881 58.000 0.133 0.000 1.220 104 F CB -1.391 37.546 39.000 -0.105 0.000 0.972 104 F HN 0.030 nan 8.300 nan 0.000 0.487 105 G N -0.444 107.891 108.800 -0.775 0.000 2.446 105 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 105 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 105 G C 1.701 176.461 174.900 -0.234 0.000 1.168 105 G CA 1.288 46.083 45.100 -0.509 0.000 0.771 105 G HN 0.582 nan 8.290 nan 0.000 0.551 106 H N 1.130 120.052 119.070 -0.245 0.000 2.326 106 H HA 0.068 4.625 4.556 0.001 0.000 0.301 106 H C 2.867 178.164 175.328 -0.052 0.000 1.081 106 H CA 1.340 57.310 56.048 -0.130 0.000 1.334 106 H CB 0.020 29.708 29.762 -0.122 0.000 1.385 106 H HN 0.292 nan 8.280 nan 0.000 0.504 107 R N 0.014 120.615 120.500 0.168 0.000 2.127 107 R HA -0.085 4.255 4.340 0.001 0.000 0.238 107 R C 2.571 178.999 176.300 0.212 0.000 1.134 107 R CA 1.230 57.414 56.100 0.141 0.000 0.975 107 R CB -0.109 30.196 30.300 0.008 0.000 0.865 107 R HN 0.167 nan 8.270 nan 0.000 0.447 108 S N 1.355 117.186 115.700 0.218 0.000 2.402 108 S HA -0.231 4.240 4.470 0.001 0.000 0.233 108 S C 1.810 176.486 174.600 0.127 0.000 1.030 108 S CA 1.363 59.681 58.200 0.197 0.000 1.003 108 S CB -0.167 63.099 63.200 0.110 0.000 0.813 108 S HN 0.417 nan 8.310 nan 0.000 0.477 109 Q N 0.525 120.360 119.800 0.058 0.000 2.077 109 Q HA -0.096 4.244 4.340 0.001 0.000 0.206 109 Q C 0.293 176.323 176.000 0.051 0.000 0.989 109 Q CA 1.189 57.006 55.803 0.024 0.000 0.853 109 Q CB -0.091 28.617 28.738 -0.048 0.000 0.907 109 Q HN 0.258 nan 8.270 nan 0.000 0.418 110 K N 1.901 122.342 120.400 0.067 0.000 2.682 110 K HA 0.084 4.405 4.320 0.001 0.000 0.189 110 K C -1.405 175.232 176.600 0.062 0.000 1.062 110 K CA -0.240 56.081 56.287 0.056 0.000 0.997 110 K CB 0.642 33.169 32.500 0.045 0.000 1.405 110 K HN 0.183 nan 8.250 nan 0.000 0.588 111 D N 0.659 121.115 120.400 0.094 0.000 2.424 111 D HA 0.035 4.676 4.640 0.001 0.000 0.244 111 D C -1.666 174.685 176.300 0.086 0.000 1.134 111 D CA -1.108 52.974 54.000 0.136 0.000 0.881 111 D CB 1.703 42.608 40.800 0.173 0.000 1.191 111 D HN 0.082 nan 8.370 nan 0.000 0.445 112 P HA 0.037 nan 4.420 nan 0.000 0.235 112 P C -0.114 177.231 177.300 0.075 0.000 1.177 112 P CA 0.788 63.913 63.100 0.042 0.000 0.785 112 P CB 0.429 32.127 31.700 -0.003 0.000 0.885 113 E N -5.810 114.470 120.200 0.133 0.000 1.314 113 E HA -0.052 4.299 4.350 0.001 0.000 0.200 113 E C 1.067 177.786 176.600 0.198 0.000 0.874 113 E CA -0.268 56.208 56.400 0.127 0.000 0.958 113 E CB -1.836 27.931 29.700 0.111 0.000 4.488 113 E HN -0.189 nan 8.360 nan 0.000 0.638 114 F N 2.702 122.681 119.950 0.049 0.000 2.079 114 F HA -0.279 4.249 4.527 0.001 0.000 0.296 114 F C 2.458 178.321 175.800 0.105 0.000 1.084 114 F CA 2.331 60.384 58.000 0.089 0.000 1.236 114 F CB -1.017 38.036 39.000 0.088 0.000 0.984 114 F HN 0.283 nan 8.300 nan 0.000 0.488 115 A N -0.139 122.756 122.820 0.124 0.000 1.863 115 A HA -0.241 4.079 4.320 0.001 0.000 0.218 115 A C 2.454 179.811 177.584 -0.378 0.000 1.233 115 A CA 3.008 54.956 52.037 -0.149 0.000 0.655 115 A CB -1.670 17.199 19.000 -0.218 0.000 0.839 115 A HN 0.512 nan 8.150 nan 0.000 0.454 116 A N -1.302 121.375 122.820 -0.238 0.000 2.019 116 A HA 0.074 4.395 4.320 0.001 0.000 0.219 116 A C 2.228 179.778 177.584 -0.056 0.000 1.164 116 A CA 1.802 53.740 52.037 -0.164 0.000 0.644 116 A CB -0.801 18.149 19.000 -0.082 0.000 0.805 116 A HN 0.440 nan 8.150 nan 0.000 0.449 117 V N -1.355 118.548 119.914 -0.018 0.000 2.270 117 V HA -0.245 3.876 4.120 0.001 0.000 0.245 117 V C 2.329 178.418 176.094 -0.008 0.000 1.043 117 V CA 2.017 64.322 62.300 0.008 0.000 1.014 117 V CB -1.033 30.817 31.823 0.046 0.000 0.645 117 V HN 0.735 nan 8.190 nan 0.000 0.447 118 Y N 1.554 121.729 120.300 -0.208 0.000 2.097 118 Y HA -0.296 4.254 4.550 0.001 0.000 0.282 118 Y C 2.614 178.467 175.900 -0.079 0.000 1.152 118 Y CA 2.179 60.149 58.100 -0.217 0.000 1.136 118 Y CB -0.818 37.501 38.460 -0.236 0.000 0.975 118 Y HN 0.437 nan 8.280 nan 0.000 0.498 119 H N -0.511 118.306 119.070 -0.422 0.000 2.489 119 H HA -0.053 4.504 4.556 0.001 0.000 0.295 119 H C 1.994 177.120 175.328 -0.337 0.000 1.082 119 H CA 1.569 57.328 56.048 -0.482 0.000 1.295 119 H CB -0.185 29.437 29.762 -0.233 0.000 1.380 119 H HN 0.417 nan 8.280 nan 0.000 0.548 120 E N 0.261 120.409 120.200 -0.086 0.000 2.166 120 E HA -0.046 4.305 4.350 0.001 0.000 0.192 120 E C 1.884 178.465 176.600 -0.032 0.000 0.967 120 E CA 0.401 56.772 56.400 -0.047 0.000 0.840 120 E CB 0.210 29.910 29.700 -0.001 0.000 0.795 120 E HN 0.219 nan 8.360 nan 0.000 0.470 121 E N 0.005 120.193 120.200 -0.020 0.000 2.118 121 E HA -0.198 4.152 4.350 0.001 0.000 0.195 121 E C 1.875 178.510 176.600 0.059 0.000 0.992 121 E CA 1.027 57.505 56.400 0.131 0.000 0.804 121 E CB -0.238 29.615 29.700 0.256 0.000 0.741 121 E HN 0.277 nan 8.360 nan 0.000 0.458 122 M N 0.587 119.988 119.600 -0.333 0.000 2.132 122 M HA -0.025 4.455 4.480 0.001 0.000 0.263 122 M C 2.067 178.314 176.300 -0.088 0.000 1.065 122 M CA 1.607 56.651 55.300 -0.426 0.000 1.122 122 M CB -0.438 31.656 32.600 -0.843 0.000 1.365 122 M HN 0.042 nan 8.290 nan 0.000 0.411 123 A N 0.121 122.877 122.820 -0.106 0.000 1.978 123 A HA -0.187 4.134 4.320 0.001 0.000 0.220 123 A C 2.102 179.709 177.584 0.037 0.000 1.170 123 A CA 1.661 53.680 52.037 -0.029 0.000 0.636 123 A CB -0.618 18.359 19.000 -0.038 0.000 0.810 123 A HN 0.444 nan 8.150 nan 0.000 0.448 124 K N -1.043 119.405 120.400 0.081 0.000 1.991 124 K HA -0.070 4.251 4.320 0.001 0.000 0.207 124 K C 1.788 178.449 176.600 0.102 0.000 1.045 124 K CA 1.349 57.698 56.287 0.104 0.000 0.937 124 K CB -1.020 31.588 32.500 0.181 0.000 0.720 124 K HN 0.517 nan 8.250 nan 0.000 0.438 125 F N 3.219 123.213 119.950 0.074 0.000 2.063 125 F HA -0.287 4.241 4.527 0.001 0.000 0.298 125 F C 1.586 177.432 175.800 0.077 0.000 1.109 125 F CA 1.955 59.982 58.000 0.045 0.000 1.212 125 F CB -0.297 38.808 39.000 0.174 0.000 0.973 125 F HN 0.073 nan 8.300 nan 0.000 0.480 126 D N 0.136 120.581 120.400 0.074 0.000 2.104 126 D HA -0.202 4.439 4.640 0.001 0.000 0.194 126 D C 1.893 178.121 176.300 -0.120 0.000 0.994 126 D CA 1.814 55.791 54.000 -0.039 0.000 0.830 126 D CB -0.687 40.182 40.800 0.115 0.000 0.959 126 D HN 0.451 nan 8.370 nan 0.000 0.452 127 D N -0.355 120.016 120.400 -0.048 0.000 2.117 127 D HA -0.085 4.555 4.640 0.001 0.000 0.197 127 D C 2.001 178.288 176.300 -0.022 0.000 0.987 127 D CA 0.829 54.824 54.000 -0.007 0.000 0.829 127 D CB 0.266 41.118 40.800 0.086 0.000 0.961 127 D HN -0.028 nan 8.370 nan 0.000 0.460 128 R N -0.097 120.347 120.500 -0.093 0.000 2.075 128 R HA -0.066 4.275 4.340 0.001 0.000 0.232 128 R C 2.367 178.673 176.300 0.009 0.000 1.126 128 R CA 0.662 56.685 56.100 -0.128 0.000 0.963 128 R CB -0.622 29.346 30.300 -0.554 0.000 0.858 128 R HN 0.208 nan 8.270 nan 0.000 0.435 129 V N 1.747 121.605 119.914 -0.093 0.000 2.287 129 V HA -0.246 3.874 4.120 0.001 0.000 0.248 129 V C 2.397 178.395 176.094 -0.159 0.000 1.053 129 V CA 1.660 63.852 62.300 -0.179 0.000 1.027 129 V CB -0.373 31.204 31.823 -0.411 0.000 0.646 129 V HN 0.269 nan 8.190 nan 0.000 0.447 130 L N -1.328 119.734 121.223 -0.267 0.000 2.201 130 L HA -0.150 4.191 4.340 0.001 0.000 0.212 130 L C 2.217 178.803 176.870 -0.473 0.000 1.105 130 L CA 1.598 56.189 54.840 -0.415 0.000 0.775 130 L CB -0.354 41.325 42.059 -0.635 0.000 0.913 130 L HN 0.514 nan 8.230 nan 0.000 0.440 131 H N -3.158 115.895 119.070 -0.028 0.000 2.373 131 H HA 0.062 4.619 4.556 0.001 0.000 0.290 131 H C 0.515 175.840 175.328 -0.005 0.000 0.989 131 H CA -0.259 55.776 56.048 -0.022 0.000 1.250 131 H CB 0.268 30.008 29.762 -0.038 0.000 1.477 131 H HN -0.029 nan 8.280 nan 0.000 0.551 132 D N 1.860 122.325 120.400 0.109 0.000 2.441 132 D HA -0.074 4.567 4.640 0.001 0.000 0.243 132 D C 0.896 177.265 176.300 0.115 0.000 1.257 132 D CA 0.057 54.114 54.000 0.094 0.000 1.027 132 D CB -0.071 40.764 40.800 0.059 0.000 1.084 132 D HN 0.200 nan 8.370 nan 0.000 0.514 133 D N 2.961 123.408 120.400 0.078 0.000 2.191 133 D HA -0.258 4.383 4.640 0.001 0.000 0.195 133 D C 1.449 177.787 176.300 0.064 0.000 1.003 133 D CA 1.433 55.468 54.000 0.058 0.000 0.867 133 D CB 0.274 41.102 40.800 0.047 0.000 0.926 133 D HN 0.533 nan 8.370 nan 0.000 0.450 134 A N -0.751 122.123 122.820 0.090 0.000 2.021 134 A HA -0.057 4.264 4.320 0.001 0.000 0.216 134 A C 1.990 179.657 177.584 0.138 0.000 1.163 134 A CA 0.368 52.460 52.037 0.092 0.000 0.676 134 A CB -0.668 18.390 19.000 0.098 0.000 0.818 134 A HN 0.274 nan 8.150 nan 0.000 0.453 135 F N 1.220 121.175 119.950 0.008 0.000 2.146 135 F HA -0.018 4.510 4.527 0.001 0.000 0.298 135 F C 2.503 178.308 175.800 0.008 0.000 1.096 135 F CA 0.800 58.818 58.000 0.031 0.000 1.275 135 F CB -0.600 38.355 39.000 -0.075 0.000 1.008 135 F HN 0.247 nan 8.300 nan 0.000 0.480 136 A N 0.493 123.297 122.820 -0.027 0.000 1.883 136 A HA -0.133 4.187 4.320 0.001 0.000 0.217 136 A C 2.432 179.951 177.584 -0.108 0.000 1.186 136 A CA 2.097 54.063 52.037 -0.117 0.000 0.624 136 A CB -1.641 17.335 19.000 -0.041 0.000 0.822 136 A HN 0.474 nan 8.150 nan 0.000 0.444 137 A N -1.069 121.712 122.820 -0.065 0.000 2.024 137 A HA -0.158 4.162 4.320 0.001 0.000 0.220 137 A C 2.093 179.596 177.584 -0.135 0.000 1.164 137 A CA 2.077 54.074 52.037 -0.067 0.000 0.643 137 A CB -0.316 18.663 19.000 -0.035 0.000 0.806 137 A HN 0.585 nan 8.150 nan 0.000 0.451 138 K N -2.117 118.141 120.400 -0.237 0.000 2.108 138 K HA 0.068 4.389 4.320 0.001 0.000 0.204 138 K C 0.948 177.177 176.600 -0.619 0.000 1.036 138 K CA 0.918 56.920 56.287 -0.474 0.000 0.965 138 K CB 0.014 32.139 32.500 -0.624 0.000 0.804 138 K HN 0.506 nan 8.250 nan 0.000 0.454 139 Y N -1.201 118.913 120.300 -0.309 0.000 2.458 139 Y HA 0.278 4.829 4.550 0.001 0.000 0.256 139 Y C 1.512 177.408 175.900 -0.005 0.000 1.159 139 Y CA -0.040 57.956 58.100 -0.172 0.000 1.261 139 Y CB 1.057 39.339 38.460 -0.297 0.000 1.119 139 Y HN 0.162 nan 8.280 nan 0.000 0.524 140 G N -1.234 107.561 108.800 -0.009 0.000 3.044 140 G HA2 -0.051 3.910 3.960 0.001 0.000 0.223 140 G HA3 -0.051 3.910 3.960 0.001 0.000 0.223 140 G C -0.320 174.657 174.900 0.128 0.000 1.123 140 G CA -0.060 45.087 45.100 0.077 0.000 0.765 140 G HN 0.076 nan 8.290 nan 0.000 0.546 141 D N 0.972 121.415 120.400 0.071 0.000 2.380 141 D HA 0.257 4.897 4.640 0.001 0.000 0.230 141 D C 1.618 177.967 176.300 0.082 0.000 1.154 141 D CA -0.405 53.635 54.000 0.066 0.000 0.859 141 D CB 1.041 41.841 40.800 -0.000 0.000 1.045 141 D HN 0.011 nan 8.370 nan 0.000 0.495 142 L N 3.059 124.355 121.223 0.122 0.000 2.275 142 L HA 0.089 4.430 4.340 0.001 0.000 0.215 142 L C 1.885 178.750 176.870 -0.008 0.000 1.119 142 L CA 0.708 55.615 54.840 0.111 0.000 0.790 142 L CB -0.595 41.556 42.059 0.152 0.000 0.919 142 L HN 0.720 nan 8.230 nan 0.000 0.443 143 G N 0.464 109.224 108.800 -0.067 0.000 2.972 143 G HA2 -0.302 3.658 3.960 0.001 0.000 0.265 143 G HA3 -0.302 3.658 3.960 0.001 0.000 0.265 143 G C -0.014 174.751 174.900 -0.224 0.000 1.506 143 G CA -0.203 44.823 45.100 -0.124 0.000 1.016 143 G HN 0.094 nan 8.290 nan 0.000 0.563 144 L N 1.667 122.738 121.223 -0.254 0.000 2.375 144 L HA 0.607 4.948 4.340 0.001 0.000 0.276 144 L C 0.184 176.817 176.870 -0.394 0.000 1.162 144 L CA -0.465 54.164 54.840 -0.351 0.000 0.991 144 L CB 0.759 42.605 42.059 -0.354 0.000 1.315 144 L HN 0.356 nan 8.230 nan 0.000 0.431 145 V N 0.922 120.556 119.914 -0.467 0.000 3.074 145 V HA 0.232 4.352 4.120 0.001 0.000 0.314 145 V C 0.609 176.288 176.094 -0.692 0.000 1.117 145 V CA -0.581 61.357 62.300 -0.604 0.000 1.014 145 V CB 2.078 33.505 31.823 -0.660 0.000 1.057 145 V HN 0.428 nan 8.190 nan 0.000 0.438 146 Y N 1.919 121.722 120.300 -0.829 0.000 2.172 146 Y HA -0.293 4.258 4.550 0.001 0.000 0.280 146 Y C 2.318 177.478 175.900 -1.233 0.000 1.209 146 Y CA 2.275 59.664 58.100 -1.186 0.000 1.171 146 Y CB -0.846 36.460 38.460 -1.923 0.000 0.965 146 Y HN 0.817 nan 8.280 nan 0.000 0.520 147 G N -0.933 107.317 108.800 -0.917 0.000 2.421 147 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 147 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 147 G C 1.766 176.444 174.900 -0.370 0.000 1.171 147 G CA 1.296 46.020 45.100 -0.626 0.000 0.775 147 G HN 0.497 nan 8.290 nan 0.000 0.543 148 S N -0.212 115.251 115.700 -0.396 0.000 2.489 148 S HA 0.020 4.491 4.470 0.001 0.000 0.228 148 S C 2.070 176.558 174.600 -0.187 0.000 0.995 148 S CA 1.054 59.085 58.200 -0.281 0.000 0.934 148 S CB 0.000 62.991 63.200 -0.349 0.000 0.771 148 S HN 0.518 nan 8.310 nan 0.000 0.522 149 Q N -0.304 119.400 119.800 -0.159 0.000 2.123 149 Q HA 0.089 4.429 4.340 0.001 0.000 0.196 149 Q C 1.599 177.865 176.000 0.443 0.000 0.958 149 Q CA 1.015 56.877 55.803 0.098 0.000 0.841 149 Q CB -0.097 28.674 28.738 0.055 0.000 0.915 149 Q HN 0.604 nan 8.270 nan 0.000 0.455 150 W N 0.899 122.270 121.300 0.118 0.000 2.407 150 W HA 0.016 4.677 4.660 0.001 0.000 0.305 150 W C 1.492 178.076 176.519 0.109 0.000 1.196 150 W CA 0.692 58.129 57.345 0.154 0.000 1.311 150 W CB -0.159 29.408 29.460 0.179 0.000 1.135 150 W HN 0.044 nan 8.180 nan 0.000 0.514 151 R N -0.427 120.234 120.500 0.268 0.000 2.468 151 R HA 0.456 4.797 4.340 0.001 0.000 0.280 151 R C 0.317 176.658 176.300 0.067 0.000 0.963 151 R CA 0.505 56.678 56.100 0.120 0.000 1.083 151 R CB 0.391 30.698 30.300 0.012 0.000 1.200 151 R HN -0.048 nan 8.270 nan 0.000 0.541 152 A N 0.376 123.257 122.820 0.101 0.000 3.241 152 A HA 0.042 4.363 4.320 0.001 0.000 0.198 152 A C -1.062 176.607 177.584 0.142 0.000 1.003 152 A CA -0.640 51.458 52.037 0.103 0.000 1.134 152 A CB -0.121 18.900 19.000 0.034 0.000 1.289 152 A HN 0.377 nan 8.150 nan 0.000 0.623 153 W N 2.821 124.124 121.300 0.005 0.000 2.417 153 W HA 0.172 4.833 4.660 0.001 0.000 0.332 153 W C -0.867 175.715 176.519 0.105 0.000 1.413 153 W CA 1.003 58.342 57.345 -0.009 0.000 1.299 153 W CB 0.227 29.696 29.460 0.016 0.000 1.304 153 W HN 0.491 nan 8.180 nan 0.000 0.565 154 H N 3.542 122.552 119.070 -0.099 0.000 2.767 154 H HA 0.120 4.677 4.556 0.001 0.000 0.316 154 H C 0.823 176.189 175.328 0.063 0.000 1.059 154 H CA 0.111 56.134 56.048 -0.041 0.000 1.461 154 H CB 0.640 30.320 29.762 -0.136 0.000 1.475 154 H HN 0.197 nan 8.280 nan 0.000 0.531 155 T N -1.224 113.467 114.554 0.228 0.000 2.912 155 T HA 0.198 4.549 4.350 0.001 0.000 0.280 155 T C 1.378 176.139 174.700 0.102 0.000 0.989 155 T CA -0.364 61.854 62.100 0.197 0.000 0.995 155 T CB 0.887 69.850 68.868 0.159 0.000 1.077 155 T HN 0.461 nan 8.240 nan 0.000 0.531 156 S N -0.188 115.567 115.700 0.091 0.000 2.584 156 S HA -0.013 4.457 4.470 0.001 0.000 0.240 156 S C 0.906 175.523 174.600 0.028 0.000 0.975 156 S CA 0.122 58.353 58.200 0.051 0.000 0.949 156 S CB -0.416 62.815 63.200 0.051 0.000 0.761 156 S HN 0.656 nan 8.310 nan 0.000 0.536 157 K N 0.925 121.341 120.400 0.027 0.000 2.593 157 K HA 0.358 4.679 4.320 0.001 0.000 0.208 157 K C 0.997 177.590 176.600 -0.011 0.000 1.051 157 K CA 0.178 56.470 56.287 0.009 0.000 1.111 157 K CB -0.119 32.390 32.500 0.014 0.000 0.849 157 K HN 0.403 nan 8.250 nan 0.000 0.479 158 G N 1.897 110.680 108.800 -0.027 0.000 2.258 158 G HA2 -0.292 3.668 3.960 0.001 0.000 0.274 158 G HA3 -0.292 3.668 3.960 0.001 0.000 0.274 158 G C -0.120 174.726 174.900 -0.091 0.000 1.021 158 G CA 0.906 45.960 45.100 -0.077 0.000 0.798 158 G HN 0.418 nan 8.290 nan 0.000 0.507 159 D N -1.389 118.985 120.400 -0.043 0.000 2.592 159 D HA 0.799 5.440 4.640 0.001 0.000 0.259 159 D C 0.099 176.411 176.300 0.020 0.000 1.144 159 D CA -0.058 53.929 54.000 -0.021 0.000 1.080 159 D CB 1.630 42.438 40.800 0.013 0.000 1.225 159 D HN -0.031 nan 8.370 nan 0.000 0.619 160 T N 0.561 115.152 114.554 0.061 0.000 2.893 160 T HA 0.556 4.907 4.350 0.001 0.000 0.293 160 T C -0.912 173.871 174.700 0.137 0.000 1.027 160 T CA -0.617 61.572 62.100 0.149 0.000 0.988 160 T CB 0.600 69.542 68.868 0.124 0.000 1.043 160 T HN 0.169 nan 8.240 nan 0.000 0.461 161 I N 2.868 123.555 120.570 0.195 0.000 2.474 161 I HA 0.371 4.541 4.170 0.001 0.000 0.294 161 I C -0.332 175.867 176.117 0.137 0.000 1.005 161 I CA -0.710 60.672 61.300 0.138 0.000 1.113 161 I CB 1.911 39.978 38.000 0.112 0.000 1.289 161 I HN 0.596 nan 8.210 nan 0.000 0.436 162 D N 5.220 125.672 120.400 0.086 0.000 2.638 162 D HA 0.195 4.835 4.640 0.001 0.000 0.245 162 D C 1.109 177.463 176.300 0.090 0.000 1.176 162 D CA -0.206 53.845 54.000 0.085 0.000 0.996 162 D CB 0.588 41.414 40.800 0.042 0.000 1.012 162 D HN 0.416 nan 8.370 nan 0.000 0.515 163 Q N 0.683 120.537 119.800 0.091 0.000 2.062 163 Q HA -0.225 4.116 4.340 0.001 0.000 0.209 163 Q C 1.595 177.635 176.000 0.066 0.000 0.996 163 Q CA 1.211 57.035 55.803 0.034 0.000 0.859 163 Q CB -0.015 28.719 28.738 -0.008 0.000 0.920 163 Q HN 0.414 nan 8.270 nan 0.000 0.415 164 L N 0.638 121.949 121.223 0.146 0.000 2.017 164 L HA -0.056 4.284 4.340 0.001 0.000 0.208 164 L C 2.191 179.192 176.870 0.218 0.000 1.073 164 L CA 2.355 57.313 54.840 0.196 0.000 0.745 164 L CB -1.212 41.045 42.059 0.330 0.000 0.894 164 L HN 0.206 nan 8.230 nan 0.000 0.432 165 G N -0.949 108.026 108.800 0.291 0.000 2.491 165 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 165 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 165 G C 1.280 176.262 174.900 0.136 0.000 1.180 165 G CA 0.968 46.254 45.100 0.310 0.000 0.774 165 G HN 0.437 nan 8.290 nan 0.000 0.562 166 D N 0.187 120.638 120.400 0.085 0.000 2.104 166 D HA -0.105 4.536 4.640 0.001 0.000 0.194 166 D C 2.766 179.070 176.300 0.008 0.000 0.994 166 D CA 0.953 54.974 54.000 0.036 0.000 0.830 166 D CB -0.709 40.104 40.800 0.022 0.000 0.959 166 D HN 0.191 nan 8.370 nan 0.000 0.452 167 V N 1.174 121.094 119.914 0.010 0.000 2.392 167 V HA -0.226 3.895 4.120 0.001 0.000 0.249 167 V C 2.478 178.505 176.094 -0.112 0.000 1.059 167 V CA 1.095 63.384 62.300 -0.020 0.000 1.051 167 V CB -0.382 31.467 31.823 0.043 0.000 0.658 167 V HN 0.201 nan 8.190 nan 0.000 0.455 168 I N -0.154 120.341 120.570 -0.124 0.000 2.226 168 I HA -0.233 3.938 4.170 0.001 0.000 0.245 168 I C 2.574 178.601 176.117 -0.150 0.000 1.100 168 I CA 1.658 62.838 61.300 -0.200 0.000 1.374 168 I CB -0.286 37.605 38.000 -0.182 0.000 1.057 168 I HN 0.306 nan 8.210 nan 0.000 0.413 169 E N 0.467 120.614 120.200 -0.089 0.000 2.150 169 E HA -0.222 4.129 4.350 0.001 0.000 0.193 169 E C 2.195 178.723 176.600 -0.121 0.000 0.985 169 E CA 1.114 57.461 56.400 -0.089 0.000 0.814 169 E CB 0.086 29.757 29.700 -0.048 0.000 0.752 169 E HN 0.314 nan 8.360 nan 0.000 0.466 170 Q N -0.006 119.738 119.800 -0.094 0.000 2.046 170 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 170 Q C 2.412 178.343 176.000 -0.114 0.000 0.975 170 Q CA 1.156 56.913 55.803 -0.076 0.000 0.836 170 Q CB -0.310 28.426 28.738 -0.003 0.000 0.896 170 Q HN 0.432 nan 8.270 nan 0.000 0.428 171 I N 0.837 121.324 120.570 -0.138 0.000 2.264 171 I HA -0.312 3.858 4.170 0.001 0.000 0.248 171 I C 2.209 178.214 176.117 -0.186 0.000 1.111 171 I CA 1.287 62.485 61.300 -0.170 0.000 1.382 171 I CB -0.196 37.661 38.000 -0.239 0.000 1.060 171 I HN 0.187 nan 8.210 nan 0.000 0.418 172 K N 0.038 120.327 120.400 -0.184 0.000 2.097 172 K HA -0.141 4.180 4.320 0.001 0.000 0.205 172 K C 1.993 178.471 176.600 -0.205 0.000 1.050 172 K CA 2.020 58.200 56.287 -0.179 0.000 0.938 172 K CB -0.186 32.221 32.500 -0.156 0.000 0.718 172 K HN 0.497 nan 8.250 nan 0.000 0.442 173 T N -2.677 111.710 114.554 -0.278 0.000 3.015 173 T HA 0.056 4.407 4.350 0.001 0.000 0.250 173 T C 0.537 174.928 174.700 -0.514 0.000 1.057 173 T CA 0.034 61.877 62.100 -0.428 0.000 1.066 173 T CB 0.211 68.720 68.868 -0.598 0.000 0.959 173 T HN 0.049 nan 8.240 nan 0.000 0.488 174 H N 1.152 120.170 119.070 -0.087 0.000 2.600 174 H HA 0.305 4.861 4.556 0.001 0.000 0.224 174 H C -2.270 172.983 175.328 -0.126 0.000 1.413 174 H CA -2.134 53.870 56.048 -0.073 0.000 1.401 174 H CB 0.996 30.738 29.762 -0.033 0.000 1.772 174 H HN 0.228 nan 8.280 nan 0.000 0.528 175 P HA -0.154 nan 4.420 nan 0.000 0.222 175 P C 0.527 177.622 177.300 -0.342 0.000 1.147 175 P CA 1.124 64.034 63.100 -0.317 0.000 0.790 175 P CB 0.195 31.590 31.700 -0.508 0.000 0.780 176 Y N -0.307 119.962 120.300 -0.053 0.000 2.461 176 Y HA 0.230 4.780 4.550 0.001 0.000 0.277 176 Y C 1.647 177.509 175.900 -0.063 0.000 1.182 176 Y CA -0.535 57.504 58.100 -0.103 0.000 1.276 176 Y CB -0.703 37.707 38.460 -0.082 0.000 1.087 176 Y HN -0.086 nan 8.280 nan 0.000 0.519 177 S N 0.801 116.554 115.700 0.089 0.000 2.572 177 S HA 0.151 4.622 4.470 0.001 0.000 0.279 177 S C 1.052 175.702 174.600 0.083 0.000 1.341 177 S CA -0.413 57.830 58.200 0.072 0.000 1.043 177 S CB 0.601 63.844 63.200 0.072 0.000 0.887 177 S HN 0.515 nan 8.310 nan 0.000 0.516 178 R N 2.073 122.620 120.500 0.077 0.000 2.507 178 R HA 0.274 4.614 4.340 0.001 0.000 0.298 178 R C 0.485 176.826 176.300 0.067 0.000 0.999 178 R CA -0.029 56.131 56.100 0.101 0.000 1.082 178 R CB 0.279 30.631 30.300 0.087 0.000 1.246 178 R HN 0.425 nan 8.270 nan 0.000 0.553 179 R N 0.414 120.946 120.500 0.054 0.000 2.652 179 R HA 0.256 4.597 4.340 0.001 0.000 0.372 179 R C -0.373 175.950 176.300 0.038 0.000 1.104 179 R CA -0.088 56.029 56.100 0.028 0.000 1.072 179 R CB 0.614 30.919 30.300 0.008 0.000 1.367 179 R HN 0.039 nan 8.270 nan 0.000 0.577 180 L N 1.750 123.023 121.223 0.084 0.000 2.423 180 L HA 0.331 4.672 4.340 0.001 0.000 0.249 180 L C -0.419 176.522 176.870 0.119 0.000 1.276 180 L CA 0.162 55.082 54.840 0.134 0.000 1.199 180 L CB -0.272 41.920 42.059 0.222 0.000 1.407 180 L HN 0.091 nan 8.230 nan 0.000 0.410 181 I N 0.676 121.250 120.570 0.008 0.000 2.509 181 I HA 0.437 4.607 4.170 0.001 0.000 0.293 181 I C -0.392 175.606 176.117 -0.199 0.000 1.020 181 I CA -0.761 60.476 61.300 -0.105 0.000 1.088 181 I CB 2.631 40.570 38.000 -0.103 0.000 1.267 181 I HN -0.093 nan 8.210 nan 0.000 0.430 182 V N 4.242 123.902 119.914 -0.424 0.000 2.487 182 V HA 0.467 4.587 4.120 0.001 0.000 0.298 182 V C -0.264 175.561 176.094 -0.448 0.000 1.028 182 V CA -0.446 61.539 62.300 -0.525 0.000 0.860 182 V CB 1.812 33.033 31.823 -1.002 0.000 0.991 182 V HN 0.757 nan 8.190 nan 0.000 0.427 183 S N 2.750 118.329 115.700 -0.202 0.000 2.532 183 S HA 0.771 5.242 4.470 0.001 0.000 0.301 183 S C 0.626 175.445 174.600 0.365 0.000 1.083 183 S CA 0.270 58.482 58.200 0.020 0.000 1.025 183 S CB 1.955 65.129 63.200 -0.043 0.000 1.056 183 S HN 0.965 nan 8.310 nan 0.000 0.494 184 A N 3.699 126.829 122.820 0.517 0.000 2.324 184 A HA 0.284 4.605 4.320 0.001 0.000 0.220 184 A C 0.321 178.208 177.584 0.505 0.000 1.209 184 A CA -0.431 51.960 52.037 0.590 0.000 0.918 184 A CB 0.046 19.432 19.000 0.644 0.000 0.959 184 A HN 0.819 nan 8.150 nan 0.000 0.507 185 W N 2.299 123.798 121.300 0.332 0.000 2.437 185 W HA 0.331 4.992 4.660 0.001 0.000 0.312 185 W C -0.885 175.843 176.519 0.349 0.000 1.242 185 W CA -0.342 57.150 57.345 0.245 0.000 1.340 185 W CB 0.511 30.084 29.460 0.187 0.000 1.327 185 W HN 0.211 nan 8.180 nan 0.000 0.476 186 N N 7.569 126.163 118.700 -0.175 0.000 2.518 186 N HA 0.234 4.974 4.740 0.001 0.000 0.254 186 N C -1.881 173.436 175.510 -0.322 0.000 0.979 186 N CA -2.062 50.905 53.050 -0.137 0.000 0.930 186 N CB 1.916 40.073 38.487 -0.550 0.000 1.152 186 N HN 0.073 nan 8.380 nan 0.000 0.505 187 P HA -0.197 nan 4.420 nan 0.000 0.216 187 P C 0.981 178.211 177.300 -0.117 0.000 1.154 187 P CA 1.266 64.322 63.100 -0.073 0.000 0.865 187 P CB 0.448 32.196 31.700 0.081 0.000 0.789 188 E N -0.662 119.473 120.200 -0.108 0.000 2.077 188 E HA -0.209 4.142 4.350 0.001 0.000 0.193 188 E C 1.080 177.579 176.600 -0.169 0.000 0.989 188 E CA 1.382 57.715 56.400 -0.111 0.000 0.800 188 E CB -0.235 29.409 29.700 -0.095 0.000 0.746 188 E HN 0.180 nan 8.360 nan 0.000 0.452 189 D N -0.058 120.187 120.400 -0.259 0.000 2.240 189 D HA -0.103 4.538 4.640 0.001 0.000 0.206 189 D C 2.099 178.222 176.300 -0.296 0.000 0.963 189 D CA 1.193 55.023 54.000 -0.283 0.000 0.863 189 D CB -0.095 40.488 40.800 -0.360 0.000 0.973 189 D HN 0.268 nan 8.370 nan 0.000 0.501 190 V N -0.373 119.299 119.914 -0.403 0.000 2.469 190 V HA -0.124 3.997 4.120 0.001 0.000 0.251 190 V C -0.772 175.200 176.094 -0.204 0.000 1.064 190 V CA 1.165 63.218 62.300 -0.412 0.000 1.066 190 V CB -2.037 29.350 31.823 -0.728 0.000 0.667 190 V HN 0.034 nan 8.190 nan 0.000 0.461 191 P HA -0.057 nan 4.420 nan 0.000 0.219 191 P C 1.249 178.515 177.300 -0.057 0.000 1.146 191 P CA 2.249 65.309 63.100 -0.067 0.000 0.808 191 P CB -0.267 31.402 31.700 -0.052 0.000 0.779 192 T N -6.418 108.087 114.554 -0.081 0.000 3.339 192 T HA 0.390 4.740 4.350 0.001 0.000 0.292 192 T C 0.276 174.934 174.700 -0.069 0.000 1.012 192 T CA -0.286 61.779 62.100 -0.057 0.000 0.937 192 T CB -0.581 68.257 68.868 -0.051 0.000 1.164 192 T HN -0.134 nan 8.240 nan 0.000 0.509 193 M N 1.158 120.699 119.600 -0.100 0.000 2.314 193 M HA 0.628 5.108 4.480 0.001 0.000 0.342 193 M C 1.665 177.931 176.300 -0.058 0.000 1.171 193 M CA -0.620 54.611 55.300 -0.115 0.000 1.098 193 M CB 1.438 33.922 32.600 -0.193 0.000 1.559 193 M HN 0.279 nan 8.290 nan 0.000 0.459 194 A N 2.886 125.681 122.820 -0.042 0.000 1.855 194 A HA -0.001 4.320 4.320 0.001 0.000 0.215 194 A C 0.602 178.189 177.584 0.004 0.000 1.191 194 A CA 1.389 53.456 52.037 0.050 0.000 0.613 194 A CB 0.041 19.128 19.000 0.145 0.000 0.829 194 A HN 0.586 nan 8.150 nan 0.000 0.442 195 L N 0.315 121.432 121.223 -0.176 0.000 2.492 195 L HA 0.506 4.846 4.340 0.001 0.000 0.258 195 L C -2.917 173.879 176.870 -0.124 0.000 1.028 195 L CA -2.323 52.432 54.840 -0.141 0.000 0.900 195 L CB 1.253 43.124 42.059 -0.313 0.000 1.191 195 L HN -0.090 nan 8.230 nan 0.000 0.459 196 P HA 0.151 nan 4.420 nan 0.000 0.265 196 P C -2.494 174.872 177.300 0.111 0.000 1.187 196 P CA -0.554 62.521 63.100 -0.041 0.000 0.766 196 P CB -0.166 31.573 31.700 0.064 0.000 0.820 197 P HA -0.058 nan 4.420 nan 0.000 0.261 197 P C 0.307 177.840 177.300 0.388 0.000 1.183 197 P CA 0.340 63.543 63.100 0.171 0.000 0.761 197 P CB 0.096 31.875 31.700 0.131 0.000 0.785 198 C N 1.797 121.269 119.300 0.286 0.000 2.500 198 C HA -0.064 4.397 4.460 0.001 0.000 0.279 198 C C 1.255 176.374 174.990 0.214 0.000 1.288 198 C CA 0.549 59.669 59.018 0.169 0.000 1.710 198 C CB -1.640 26.087 27.740 -0.023 0.000 2.052 198 C HN 0.659 nan 8.230 nan 0.000 0.488 199 H N 1.218 120.599 119.070 0.517 0.000 2.998 199 H HA 0.092 4.648 4.556 0.001 0.000 0.241 199 H C 1.329 176.978 175.328 0.536 0.000 1.852 199 H CA -0.201 56.102 56.048 0.425 0.000 1.419 199 H CB 0.018 30.051 29.762 0.451 0.000 1.793 199 H HN 0.328 nan 8.280 nan 0.000 0.553 200 T N 1.604 116.450 114.554 0.487 0.000 2.720 200 T HA -0.133 4.217 4.350 0.001 0.000 0.268 200 T C 0.754 175.708 174.700 0.422 0.000 1.037 200 T CA 1.224 63.601 62.100 0.461 0.000 1.144 200 T CB 0.103 69.154 68.868 0.305 0.000 0.864 200 T HN 0.489 nan 8.240 nan 0.000 0.444 201 L N -0.533 120.897 121.223 0.345 0.000 2.789 201 L HA 0.544 4.884 4.340 0.001 0.000 0.258 201 L C -2.143 174.826 176.870 0.165 0.000 0.966 201 L CA -1.432 53.522 54.840 0.191 0.000 0.916 201 L CB 1.304 43.412 42.059 0.081 0.000 1.475 201 L HN 0.260 nan 8.230 nan 0.000 0.418 202 Y N 0.752 121.004 120.300 -0.080 0.000 2.581 202 Y HA 0.778 5.328 4.550 0.001 0.000 0.345 202 Y C -1.075 174.679 175.900 -0.243 0.000 1.036 202 Y CA -0.916 57.053 58.100 -0.218 0.000 1.042 202 Y CB 1.518 39.770 38.460 -0.346 0.000 1.289 202 Y HN 0.813 nan 8.280 nan 0.000 0.471 203 Q N 1.708 121.441 119.800 -0.111 0.000 2.323 203 Q HA 0.526 4.867 4.340 0.001 0.000 0.271 203 Q C -2.148 173.766 176.000 -0.143 0.000 1.048 203 Q CA -0.651 55.083 55.803 -0.115 0.000 0.792 203 Q CB 1.709 30.424 28.738 -0.038 0.000 1.280 203 Q HN 0.713 nan 8.270 nan 0.000 0.441 204 F N 2.319 122.341 119.950 0.121 0.000 2.380 204 F HA 0.572 5.099 4.527 0.001 0.000 0.321 204 F C -0.476 175.443 175.800 0.199 0.000 1.103 204 F CA -0.161 57.923 58.000 0.139 0.000 1.067 204 F CB 1.110 40.164 39.000 0.090 0.000 1.265 204 F HN 0.540 nan 8.300 nan 0.000 0.517 205 Y N 0.232 120.683 120.300 0.250 0.000 2.521 205 Y HA 0.615 5.165 4.550 0.001 0.000 0.328 205 Y C -2.099 173.871 175.900 0.117 0.000 1.151 205 Y CA -1.059 57.128 58.100 0.144 0.000 1.054 205 Y CB 1.227 39.748 38.460 0.102 0.000 1.338 205 Y HN 0.361 nan 8.280 nan 0.000 0.453 206 V N 4.907 124.644 119.914 -0.294 0.000 2.876 206 V HA 0.685 4.806 4.120 0.001 0.000 0.312 206 V C -1.119 174.766 176.094 -0.347 0.000 1.085 206 V CA -0.795 61.369 62.300 -0.226 0.000 0.945 206 V CB 2.041 33.714 31.823 -0.250 0.000 1.017 206 V HN 0.783 nan 8.190 nan 0.000 0.428 207 N N 1.301 119.950 118.700 -0.084 0.000 3.340 207 N HA 0.262 5.003 4.740 0.001 0.000 0.234 207 N C -0.981 174.595 175.510 0.110 0.000 1.196 207 N CA -0.218 52.882 53.050 0.083 0.000 0.958 207 N CB 1.601 40.130 38.487 0.070 0.000 1.608 207 N HN 0.686 nan 8.380 nan 0.000 0.515 208 D N 1.831 122.312 120.400 0.135 0.000 2.882 208 D HA -0.157 4.483 4.640 0.001 0.000 0.229 208 D C 0.747 177.085 176.300 0.063 0.000 1.167 208 D CA 2.000 56.056 54.000 0.093 0.000 0.759 208 D CB -1.378 39.473 40.800 0.086 0.000 1.088 208 D HN 1.144 nan 8.370 nan 0.000 0.425 209 G N -0.530 108.294 108.800 0.040 0.000 2.153 209 G HA2 -0.369 3.591 3.960 0.001 0.000 0.252 209 G HA3 -0.369 3.591 3.960 0.001 0.000 0.252 209 G C 0.167 175.073 174.900 0.010 0.000 0.994 209 G CA 0.936 46.039 45.100 0.004 0.000 0.698 209 G HN 0.506 nan 8.290 nan 0.000 0.521 210 K N -0.883 119.536 120.400 0.031 0.000 2.316 210 K HA 0.737 5.057 4.320 0.001 0.000 0.251 210 K C -0.572 176.069 176.600 0.068 0.000 0.934 210 K CA -1.047 55.270 56.287 0.050 0.000 0.802 210 K CB 2.387 34.933 32.500 0.076 0.000 1.171 210 K HN 0.105 nan 8.250 nan 0.000 0.426 211 L N 0.905 122.171 121.223 0.072 0.000 2.322 211 L HA 0.485 4.825 4.340 0.001 0.000 0.279 211 L C -0.886 176.093 176.870 0.182 0.000 1.036 211 L CA 0.266 55.179 54.840 0.123 0.000 0.807 211 L CB 1.819 43.929 42.059 0.086 0.000 1.226 211 L HN 0.546 nan 8.230 nan 0.000 0.433 212 S N 4.260 120.122 115.700 0.270 0.000 2.570 212 S HA 0.755 5.226 4.470 0.001 0.000 0.286 212 S C -1.401 173.334 174.600 0.225 0.000 1.099 212 S CA -0.569 57.766 58.200 0.226 0.000 0.913 212 S CB 1.827 65.140 63.200 0.188 0.000 1.085 212 S HN 0.682 nan 8.310 nan 0.000 0.480 213 L N 2.532 123.840 121.223 0.142 0.000 2.436 213 L HA 0.612 4.952 4.340 0.001 0.000 0.268 213 L C -1.192 175.675 176.870 -0.005 0.000 0.974 213 L CA -0.370 54.478 54.840 0.013 0.000 0.826 213 L CB 1.903 43.934 42.059 -0.047 0.000 1.291 213 L HN 0.732 nan 8.230 nan 0.000 0.406 214 Q N 4.216 123.957 119.800 -0.097 0.000 2.333 214 Q HA 0.515 4.856 4.340 0.001 0.000 0.268 214 Q C -1.847 174.073 176.000 -0.132 0.000 1.007 214 Q CA -0.710 55.003 55.803 -0.150 0.000 0.810 214 Q CB 2.005 30.664 28.738 -0.131 0.000 1.264 214 Q HN 0.673 nan 8.270 nan 0.000 0.452 215 L N 4.482 125.572 121.223 -0.220 0.000 2.322 215 L HA 0.498 4.839 4.340 0.001 0.000 0.279 215 L C -1.882 174.893 176.870 -0.159 0.000 1.036 215 L CA -0.515 54.180 54.840 -0.243 0.000 0.807 215 L CB 1.346 43.083 42.059 -0.536 0.000 1.226 215 L HN 0.745 nan 8.230 nan 0.000 0.433 216 Y N 4.105 124.328 120.300 -0.129 0.000 2.388 216 Y HA 0.433 4.984 4.550 0.001 0.000 0.328 216 Y C -0.598 175.297 175.900 -0.009 0.000 0.963 216 Y CA -0.349 57.702 58.100 -0.083 0.000 1.240 216 Y CB 0.873 39.292 38.460 -0.067 0.000 1.118 216 Y HN 0.726 nan 8.280 nan 0.000 0.484 217 Q N 6.730 126.283 119.800 -0.411 0.000 2.372 217 Q HA 0.256 4.597 4.340 0.001 0.000 0.259 217 Q C 0.976 176.857 176.000 -0.197 0.000 0.993 217 Q CA -0.650 55.082 55.803 -0.119 0.000 0.854 217 Q CB 0.917 29.704 28.738 0.081 0.000 1.231 217 Q HN 0.989 nan 8.270 nan 0.000 0.462 218 R N 1.571 122.055 120.500 -0.028 0.000 2.105 218 R HA -0.035 4.306 4.340 0.001 0.000 0.239 218 R C 0.397 176.785 176.300 0.147 0.000 1.135 218 R CA 1.187 57.321 56.100 0.057 0.000 0.967 218 R CB 0.057 30.405 30.300 0.080 0.000 0.861 218 R HN 0.307 nan 8.270 nan 0.000 0.442 219 S N -0.606 115.208 115.700 0.189 0.000 2.575 219 S HA 0.676 5.146 4.470 0.001 0.000 0.278 219 S C -1.686 173.080 174.600 0.278 0.000 1.139 219 S CA -0.354 58.017 58.200 0.284 0.000 0.954 219 S CB 2.039 65.418 63.200 0.300 0.000 1.054 219 S HN 0.480 nan 8.310 nan 0.000 0.483 220 A N 3.278 126.218 122.820 0.199 0.000 2.402 220 A HA 0.555 4.876 4.320 0.001 0.000 0.291 220 A C -1.136 176.173 177.584 -0.458 0.000 1.051 220 A CA -0.633 51.441 52.037 0.062 0.000 0.716 220 A CB 1.300 20.529 19.000 0.383 0.000 1.223 220 A HN 0.747 nan 8.150 nan 0.000 0.425 221 D N 3.742 124.009 120.400 -0.222 0.000 2.359 221 D HA 0.122 4.762 4.640 0.001 0.000 0.250 221 D C 1.205 177.546 176.300 0.069 0.000 1.264 221 D CA -0.453 53.480 54.000 -0.112 0.000 0.911 221 D CB 0.226 41.193 40.800 0.277 0.000 1.056 221 D HN 0.331 nan 8.370 nan 0.000 0.499 222 I N 3.820 124.383 120.570 -0.011 0.000 2.145 222 I HA -0.284 3.887 4.170 0.001 0.000 0.244 222 I C 1.927 178.261 176.117 0.361 0.000 1.075 222 I CA 1.115 62.472 61.300 0.095 0.000 1.332 222 I CB -1.063 36.903 38.000 -0.058 0.000 1.033 222 I HN 0.412 nan 8.210 nan 0.000 0.410 223 F N 1.142 121.237 119.950 0.241 0.000 2.074 223 F HA -0.113 4.415 4.527 0.001 0.000 0.293 223 F C 2.414 178.348 175.800 0.224 0.000 1.116 223 F CA 1.597 59.751 58.000 0.256 0.000 1.212 223 F CB -0.438 38.674 39.000 0.187 0.000 0.998 223 F HN -0.138 nan 8.300 nan 0.000 0.471 224 L N -0.928 120.390 121.223 0.159 0.000 2.084 224 L HA 0.051 4.392 4.340 0.001 0.000 0.202 224 L C 2.633 179.544 176.870 0.069 0.000 1.074 224 L CA 1.278 56.123 54.840 0.009 0.000 0.757 224 L CB -1.294 40.829 42.059 0.107 0.000 0.918 224 L HN 0.297 nan 8.230 nan 0.000 0.444 225 G N -0.924 107.973 108.800 0.161 0.000 2.459 225 G HA2 -0.078 3.882 3.960 0.001 0.000 0.213 225 G HA3 -0.078 3.882 3.960 0.001 0.000 0.213 225 G C 1.569 176.677 174.900 0.347 0.000 1.155 225 G CA 0.407 45.629 45.100 0.203 0.000 0.811 225 G HN 0.101 nan 8.290 nan 0.000 0.534 226 V N 2.077 122.203 119.914 0.354 0.000 2.287 226 V HA -0.123 3.998 4.120 0.001 0.000 0.248 226 V C 0.304 176.597 176.094 0.333 0.000 1.053 226 V CA 2.233 64.793 62.300 0.434 0.000 1.027 226 V CB -1.111 30.996 31.823 0.473 0.000 0.646 226 V HN 0.261 nan 8.190 nan 0.000 0.447 227 P HA -0.147 nan 4.420 nan 0.000 0.216 227 P C 1.497 178.834 177.300 0.062 0.000 1.150 227 P CA 1.594 64.653 63.100 -0.068 0.000 0.843 227 P CB -0.094 31.512 31.700 -0.157 0.000 0.787 228 F N -0.173 119.803 119.950 0.042 0.000 2.118 228 F HA -0.004 4.524 4.527 0.001 0.000 0.293 228 F C 2.517 178.376 175.800 0.098 0.000 1.102 228 F CA 1.227 59.270 58.000 0.071 0.000 1.247 228 F CB -1.500 37.567 39.000 0.112 0.000 1.017 228 F HN -0.159 nan 8.300 nan 0.000 0.475 229 A N 0.356 123.432 122.820 0.427 0.000 1.948 229 A HA -0.192 4.128 4.320 0.001 0.000 0.220 229 A C 2.249 179.957 177.584 0.207 0.000 1.177 229 A CA 1.801 54.045 52.037 0.345 0.000 0.636 229 A CB -1.212 18.135 19.000 0.578 0.000 0.815 229 A HN 0.431 nan 8.150 nan 0.000 0.449 230 I N -0.642 120.062 120.570 0.223 0.000 2.315 230 I HA -0.250 3.921 4.170 0.001 0.000 0.248 230 I C 2.900 178.807 176.117 -0.351 0.000 1.117 230 I CA 1.007 62.322 61.300 0.026 0.000 1.404 230 I CB -0.308 37.660 38.000 -0.052 0.000 1.071 230 I HN 0.374 nan 8.210 nan 0.000 0.419 231 A N -0.000 122.687 122.820 -0.221 0.000 1.897 231 A HA -0.122 4.198 4.320 0.001 0.000 0.215 231 A C 2.478 180.021 177.584 -0.070 0.000 1.181 231 A CA 1.679 53.607 52.037 -0.181 0.000 0.620 231 A CB -0.572 18.396 19.000 -0.054 0.000 0.821 231 A HN 0.329 nan 8.150 nan 0.000 0.443 232 S N -0.891 114.744 115.700 -0.108 0.000 2.354 232 S HA -0.181 4.290 4.470 0.001 0.000 0.219 232 S C 1.827 176.214 174.600 -0.356 0.000 1.035 232 S CA 1.810 59.885 58.200 -0.210 0.000 1.037 232 S CB -0.681 62.356 63.200 -0.270 0.000 0.956 232 S HN 0.653 nan 8.310 nan 0.000 0.428 233 Y N 1.545 121.599 120.300 -0.409 0.000 2.352 233 Y HA -0.002 4.549 4.550 0.001 0.000 0.292 233 Y C 2.500 177.993 175.900 -0.678 0.000 1.136 233 Y CA 0.568 58.314 58.100 -0.591 0.000 1.227 233 Y CB -0.520 37.516 38.460 -0.707 0.000 0.991 233 Y HN 0.286 nan 8.280 nan 0.000 0.545 234 A N -0.372 122.067 122.820 -0.635 0.000 1.929 234 A HA -0.112 4.208 4.320 0.001 0.000 0.216 234 A C 2.095 179.768 177.584 0.147 0.000 1.176 234 A CA 1.202 53.017 52.037 -0.369 0.000 0.628 234 A CB -0.850 17.824 19.000 -0.542 0.000 0.816 234 A HN 0.418 nan 8.150 nan 0.000 0.444 235 L N -0.664 120.686 121.223 0.211 0.000 2.046 235 L HA -0.093 4.248 4.340 0.001 0.000 0.208 235 L C 2.177 179.092 176.870 0.074 0.000 1.077 235 L CA 1.869 56.853 54.840 0.239 0.000 0.747 235 L CB -0.583 41.541 42.059 0.107 0.000 0.896 235 L HN 0.323 nan 8.230 nan 0.000 0.432 236 L N -0.730 120.469 121.223 -0.040 0.000 2.017 236 L HA -0.193 4.147 4.340 0.001 0.000 0.208 236 L C 2.356 179.255 176.870 0.049 0.000 1.073 236 L CA 2.500 57.312 54.840 -0.048 0.000 0.745 236 L CB -1.114 40.850 42.059 -0.159 0.000 0.894 236 L HN 0.353 nan 8.230 nan 0.000 0.432 237 T N -1.719 112.878 114.554 0.071 0.000 2.803 237 T HA -0.231 4.119 4.350 0.001 0.000 0.269 237 T C 1.668 176.394 174.700 0.044 0.000 1.052 237 T CA 1.900 64.070 62.100 0.116 0.000 1.136 237 T CB -0.479 68.437 68.868 0.079 0.000 0.864 237 T HN 0.520 nan 8.240 nan 0.000 0.467 238 H N 0.344 119.448 119.070 0.057 0.000 2.333 238 H HA 0.179 4.735 4.556 0.001 0.000 0.302 238 H C 2.202 177.511 175.328 -0.033 0.000 1.075 238 H CA 1.031 57.100 56.048 0.034 0.000 1.348 238 H CB -0.273 29.509 29.762 0.033 0.000 1.393 238 H HN 0.169 nan 8.280 nan 0.000 0.509 239 L N -0.316 120.909 121.223 0.005 0.000 1.971 239 L HA -0.226 4.115 4.340 0.001 0.000 0.215 239 L C 2.352 179.136 176.870 -0.142 0.000 1.072 239 L CA 1.243 55.964 54.840 -0.198 0.000 0.758 239 L CB -0.647 41.232 42.059 -0.300 0.000 0.889 239 L HN 0.180 nan 8.230 nan 0.000 0.433 240 V N 0.157 120.002 119.914 -0.115 0.000 2.324 240 V HA -0.341 3.779 4.120 0.001 0.000 0.250 240 V C 2.746 178.764 176.094 -0.126 0.000 1.060 240 V CA 1.952 64.150 62.300 -0.170 0.000 1.042 240 V CB -1.080 30.611 31.823 -0.221 0.000 0.650 240 V HN 0.522 nan 8.190 nan 0.000 0.450 241 A N -0.320 122.473 122.820 -0.045 0.000 1.873 241 A HA -0.291 4.029 4.320 0.001 0.000 0.215 241 A C 2.128 179.728 177.584 0.028 0.000 1.186 241 A CA 2.171 54.196 52.037 -0.019 0.000 0.616 241 A CB -0.930 18.069 19.000 -0.001 0.000 0.823 241 A HN 0.750 nan 8.150 nan 0.000 0.442 242 H N -0.026 119.028 119.070 -0.028 0.000 2.422 242 H HA -0.177 4.379 4.556 0.001 0.000 0.298 242 H C 1.933 177.296 175.328 0.058 0.000 1.098 242 H CA 2.139 58.196 56.048 0.015 0.000 1.315 242 H CB -0.053 29.697 29.762 -0.019 0.000 1.382 242 H HN 0.649 nan 8.280 nan 0.000 0.523 243 E N -0.568 119.639 120.200 0.012 0.000 2.072 243 E HA -0.082 4.269 4.350 0.001 0.000 0.190 243 E C 1.399 177.958 176.600 -0.068 0.000 0.982 243 E CA 1.411 57.796 56.400 -0.024 0.000 0.803 243 E CB -0.443 29.187 29.700 -0.117 0.000 0.755 243 E HN 0.515 nan 8.360 nan 0.000 0.453 244 C N 0.930 120.169 119.300 -0.102 0.000 2.613 244 C HA 0.442 4.903 4.460 0.001 0.000 0.273 244 C C 1.342 176.271 174.990 -0.103 0.000 1.304 244 C CA 0.182 59.127 59.018 -0.122 0.000 1.702 244 C CB -1.195 26.452 27.740 -0.155 0.000 1.792 244 C HN 0.700 nan 8.230 nan 0.000 0.588 245 G N 1.353 110.105 108.800 -0.079 0.000 2.323 245 G HA2 -0.242 3.719 3.960 0.001 0.000 0.292 245 G HA3 -0.242 3.719 3.960 0.001 0.000 0.292 245 G C -0.272 174.599 174.900 -0.048 0.000 1.040 245 G CA 0.229 45.289 45.100 -0.066 0.000 0.942 245 G HN 0.571 nan 8.290 nan 0.000 0.506 246 L N -1.339 119.864 121.223 -0.034 0.000 2.286 246 L HA 0.673 5.013 4.340 0.001 0.000 0.265 246 L C 0.636 177.510 176.870 0.008 0.000 1.012 246 L CA -1.251 53.574 54.840 -0.026 0.000 0.818 246 L CB 1.324 43.355 42.059 -0.046 0.000 1.337 246 L HN 0.132 nan 8.230 nan 0.000 0.438 247 E N -0.033 120.175 120.200 0.014 0.000 2.283 247 E HA 0.334 4.684 4.350 0.001 0.000 0.267 247 E C -1.152 175.457 176.600 0.015 0.000 1.045 247 E CA -0.661 55.757 56.400 0.030 0.000 0.884 247 E CB 2.586 32.309 29.700 0.037 0.000 1.106 247 E HN 0.147 nan 8.360 nan 0.000 0.408 248 V N 1.792 121.703 119.914 -0.005 0.000 2.509 248 V HA 0.355 4.476 4.120 0.001 0.000 0.284 248 V C 0.550 176.644 176.094 0.000 0.000 1.047 248 V CA 0.469 62.728 62.300 -0.068 0.000 0.952 248 V CB 1.286 32.925 31.823 -0.307 0.000 0.988 248 V HN 0.842 nan 8.190 nan 0.000 0.469 249 G N 4.761 113.581 108.800 0.034 0.000 2.930 249 G HA2 0.367 4.328 3.960 0.001 0.000 0.209 249 G HA3 0.367 4.328 3.960 0.001 0.000 0.209 249 G C -0.143 174.814 174.900 0.094 0.000 2.018 249 G CA -0.190 44.956 45.100 0.077 0.000 0.751 249 G HN 0.612 nan 8.290 nan 0.000 0.770 250 E N -0.754 119.514 120.200 0.113 0.000 2.263 250 E HA 0.501 4.852 4.350 0.001 0.000 0.264 250 E C -1.825 174.892 176.600 0.195 0.000 0.923 250 E CA -0.734 55.748 56.400 0.136 0.000 0.802 250 E CB 2.830 32.575 29.700 0.076 0.000 1.228 250 E HN 0.171 nan 8.360 nan 0.000 0.417 251 F N 2.314 122.322 119.950 0.097 0.000 2.458 251 F HA 0.514 5.042 4.527 0.001 0.000 0.336 251 F C -1.272 174.604 175.800 0.126 0.000 1.114 251 F CA -1.038 57.013 58.000 0.084 0.000 0.987 251 F CB 0.587 39.639 39.000 0.087 0.000 1.130 251 F HN 0.292 nan 8.300 nan 0.000 0.458 252 I N 6.232 126.370 120.570 -0.721 0.000 2.410 252 I HA 0.243 4.414 4.170 0.001 0.000 0.286 252 I C -1.058 174.577 176.117 -0.804 0.000 1.009 252 I CA -0.542 60.399 61.300 -0.599 0.000 1.111 252 I CB 1.655 39.477 38.000 -0.295 0.000 1.262 252 I HN 0.632 nan 8.210 nan 0.000 0.443 253 H N 4.561 123.205 119.070 -0.711 0.000 2.541 253 H HA 0.459 5.015 4.556 0.001 0.000 0.316 253 H C -0.824 174.237 175.328 -0.445 0.000 1.043 253 H CA -0.363 55.329 56.048 -0.592 0.000 1.232 253 H CB 1.076 30.635 29.762 -0.338 0.000 1.406 253 H HN 0.505 nan 8.280 nan 0.000 0.469 254 T N 5.407 119.799 114.554 -0.270 0.000 2.855 254 T HA 0.320 4.670 4.350 0.001 0.000 0.281 254 T C -0.895 173.510 174.700 -0.492 0.000 1.007 254 T CA -0.456 61.504 62.100 -0.232 0.000 1.009 254 T CB 0.639 69.440 68.868 -0.110 0.000 0.983 254 T HN 0.265 nan 8.240 nan 0.000 0.455 255 F N 0.182 120.023 119.950 -0.183 0.000 2.561 255 F HA 0.665 5.193 4.527 0.001 0.000 0.321 255 F C 1.119 176.717 175.800 -0.337 0.000 1.065 255 F CA -0.834 57.022 58.000 -0.240 0.000 0.934 255 F CB 1.631 40.561 39.000 -0.117 0.000 1.215 255 F HN 0.694 nan 8.300 nan 0.000 0.471 256 G N -0.385 108.367 108.800 -0.080 0.000 2.548 256 G HA2 -0.000 3.960 3.960 0.001 0.000 0.221 256 G HA3 -0.000 3.960 3.960 0.001 0.000 0.221 256 G C -0.581 174.493 174.900 0.290 0.000 1.796 256 G CA 0.094 45.205 45.100 0.018 0.000 0.889 256 G HN 0.499 nan 8.290 nan 0.000 0.599 257 D N 1.758 122.382 120.400 0.373 0.000 2.468 257 D HA 0.512 5.153 4.640 0.001 0.000 0.218 257 D C -0.062 176.417 176.300 0.299 0.000 1.155 257 D CA -0.311 53.908 54.000 0.366 0.000 0.924 257 D CB 0.554 41.523 40.800 0.283 0.000 1.029 257 D HN 0.268 nan 8.370 nan 0.000 0.515 258 A N 5.228 128.121 122.820 0.121 0.000 2.309 258 A HA 0.462 4.783 4.320 0.001 0.000 0.290 258 A C -0.107 177.433 177.584 -0.072 0.000 1.206 258 A CA -0.454 51.493 52.037 -0.150 0.000 0.850 258 A CB 0.267 18.957 19.000 -0.515 0.000 1.118 258 A HN 0.709 nan 8.150 nan 0.000 0.523 259 H N 0.879 119.875 119.070 -0.124 0.000 2.928 259 H HA 0.725 5.281 4.556 0.001 0.000 0.371 259 H C -2.119 173.130 175.328 -0.132 0.000 1.186 259 H CA -1.317 54.637 56.048 -0.156 0.000 1.134 259 H CB 1.520 31.131 29.762 -0.251 0.000 1.824 259 H HN 0.493 nan 8.280 nan 0.000 0.554 260 L N 2.440 123.663 121.223 0.001 0.000 2.377 260 L HA 0.295 4.635 4.340 0.001 0.000 0.270 260 L C -1.363 175.517 176.870 0.016 0.000 0.991 260 L CA -0.562 54.300 54.840 0.037 0.000 0.851 260 L CB 0.489 42.562 42.059 0.022 0.000 1.218 260 L HN 0.520 nan 8.230 nan 0.000 0.420 261 Y N 3.581 123.893 120.300 0.021 0.000 2.712 261 Y HA -0.059 4.492 4.550 0.001 0.000 0.333 261 Y C 1.591 177.439 175.900 -0.086 0.000 1.225 261 Y CA 0.693 58.715 58.100 -0.129 0.000 1.499 261 Y CB 0.728 38.919 38.460 -0.448 0.000 1.288 261 Y HN 0.461 nan 8.280 nan 0.000 0.575 262 V N 2.511 122.522 119.914 0.161 0.000 2.453 262 V HA -0.357 3.764 4.120 0.001 0.000 0.252 262 V C 1.662 177.822 176.094 0.109 0.000 1.068 262 V CA 2.322 64.733 62.300 0.185 0.000 1.070 262 V CB -0.476 31.511 31.823 0.273 0.000 0.664 262 V HN 0.920 nan 8.190 nan 0.000 0.461 263 N N -1.344 117.399 118.700 0.072 0.000 2.449 263 N HA -0.083 4.657 4.740 0.001 0.000 0.191 263 N C 1.221 176.833 175.510 0.171 0.000 1.161 263 N CA 0.925 54.023 53.050 0.080 0.000 0.863 263 N CB -0.640 37.884 38.487 0.062 0.000 0.980 263 N HN 0.683 nan 8.380 nan 0.000 0.458 264 H N -0.495 118.572 119.070 -0.006 0.000 2.740 264 H HA 0.305 4.861 4.556 0.001 0.000 0.265 264 H C 1.498 176.667 175.328 -0.265 0.000 0.978 264 H CA -0.325 55.618 56.048 -0.174 0.000 1.198 264 H CB 0.706 30.395 29.762 -0.121 0.000 1.467 264 H HN 0.032 nan 8.280 nan 0.000 0.511 265 L N 0.782 121.981 121.223 -0.041 0.000 2.051 265 L HA -0.257 4.083 4.340 0.001 0.000 0.214 265 L C 1.810 178.602 176.870 -0.130 0.000 1.076 265 L CA 1.273 56.045 54.840 -0.114 0.000 0.758 265 L CB -0.263 41.719 42.059 -0.127 0.000 0.890 265 L HN 0.334 nan 8.230 nan 0.000 0.433 266 D N -0.511 119.825 120.400 -0.107 0.000 2.117 266 D HA -0.159 4.481 4.640 0.001 0.000 0.198 266 D C 2.343 178.564 176.300 -0.132 0.000 0.982 266 D CA 1.043 54.986 54.000 -0.095 0.000 0.828 266 D CB -0.087 40.678 40.800 -0.058 0.000 0.967 266 D HN 0.311 nan 8.370 nan 0.000 0.464 267 Q N 0.233 119.899 119.800 -0.223 0.000 2.096 267 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 267 Q C 2.081 177.907 176.000 -0.289 0.000 0.982 267 Q CA 0.655 56.274 55.803 -0.305 0.000 0.850 267 Q CB -0.166 28.194 28.738 -0.631 0.000 0.901 267 Q HN 0.224 nan 8.270 nan 0.000 0.422 268 I N 0.533 120.889 120.570 -0.357 0.000 2.353 268 I HA -0.211 3.960 4.170 0.001 0.000 0.248 268 I C 1.419 177.503 176.117 -0.054 0.000 1.119 268 I CA 1.482 62.700 61.300 -0.137 0.000 1.417 268 I CB -0.072 37.862 38.000 -0.110 0.000 1.078 268 I HN 0.056 nan 8.210 nan 0.000 0.421 269 K N -0.101 120.249 120.400 -0.083 0.000 2.097 269 K HA -0.222 4.099 4.320 0.001 0.000 0.206 269 K C 2.063 178.641 176.600 -0.038 0.000 1.049 269 K CA 1.466 57.717 56.287 -0.059 0.000 0.933 269 K CB -0.235 32.226 32.500 -0.065 0.000 0.717 269 K HN 0.420 nan 8.250 nan 0.000 0.442 270 E N 1.447 121.624 120.200 -0.037 0.000 2.038 270 E HA -0.290 4.060 4.350 0.001 0.000 0.195 270 E C 2.233 178.827 176.600 -0.009 0.000 1.000 270 E CA 1.428 57.818 56.400 -0.017 0.000 0.803 270 E CB 0.079 29.773 29.700 -0.010 0.000 0.750 270 E HN 0.268 nan 8.360 nan 0.000 0.448 271 Q N 0.130 119.945 119.800 0.025 0.000 2.124 271 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 271 Q C 2.121 178.110 176.000 -0.017 0.000 0.977 271 Q CA 0.935 56.758 55.803 0.033 0.000 0.850 271 Q CB -0.005 28.837 28.738 0.174 0.000 0.901 271 Q HN 0.350 nan 8.270 nan 0.000 0.429 272 L N 0.892 122.113 121.223 -0.004 0.000 2.675 272 L HA -0.042 4.298 4.340 0.001 0.000 0.238 272 L C 1.687 178.536 176.870 -0.035 0.000 1.155 272 L CA 0.589 55.418 54.840 -0.019 0.000 0.881 272 L CB -0.043 42.002 42.059 -0.024 0.000 1.008 272 L HN 0.236 nan 8.230 nan 0.000 0.443 273 S N -1.986 113.684 115.700 -0.050 0.000 2.540 273 S HA 0.192 4.663 4.470 0.001 0.000 0.218 273 S C 0.736 175.296 174.600 -0.067 0.000 0.977 273 S CA -0.604 57.572 58.200 -0.041 0.000 0.918 273 S CB 0.268 63.454 63.200 -0.024 0.000 0.806 273 S HN 0.239 nan 8.310 nan 0.000 0.496 274 R N 1.044 121.451 120.500 -0.154 0.000 2.598 274 R HA 0.622 4.962 4.340 0.001 0.000 0.279 274 R C -0.752 175.452 176.300 -0.160 0.000 0.984 274 R CA -0.191 55.723 56.100 -0.309 0.000 0.999 274 R CB 1.206 30.977 30.300 -0.881 0.000 1.114 274 R HN 0.070 nan 8.270 nan 0.000 0.493 275 T N 3.858 118.396 114.554 -0.026 0.000 2.771 275 T HA 0.339 4.689 4.350 0.001 0.000 0.281 275 T C -2.385 172.413 174.700 0.164 0.000 0.982 275 T CA -1.576 60.573 62.100 0.083 0.000 0.978 275 T CB 1.546 70.489 68.868 0.124 0.000 0.930 275 T HN 0.303 nan 8.240 nan 0.000 0.447 276 P HA 0.156 nan 4.420 nan 0.000 0.267 276 P C -0.039 177.360 177.300 0.165 0.000 1.200 276 P CA -0.344 62.848 63.100 0.154 0.000 0.772 276 P CB 0.613 32.386 31.700 0.121 0.000 0.855 277 R N 2.721 123.321 120.500 0.167 0.000 2.782 277 R HA 0.574 4.914 4.340 0.001 0.000 0.258 277 R C -2.470 173.888 176.300 0.096 0.000 1.055 277 R CA -2.217 53.949 56.100 0.110 0.000 1.065 277 R CB -1.031 29.311 30.300 0.071 0.000 1.172 277 R HN 0.265 nan 8.270 nan 0.000 0.510 278 P HA -0.013 nan 4.420 nan 0.000 0.266 278 P C -0.772 176.581 177.300 0.088 0.000 1.193 278 P CA 0.343 63.487 63.100 0.074 0.000 0.770 278 P CB 0.410 32.142 31.700 0.055 0.000 0.836 279 A N 4.693 127.569 122.820 0.092 0.000 2.388 279 A HA 0.458 4.779 4.320 0.001 0.000 0.257 279 A C -1.840 175.796 177.584 0.087 0.000 1.095 279 A CA -1.174 50.922 52.037 0.098 0.000 0.791 279 A CB -0.787 18.267 19.000 0.091 0.000 1.029 279 A HN 0.430 nan 8.150 nan 0.000 0.489 280 P HA 0.172 nan 4.420 nan 0.000 0.272 280 P C -0.236 177.066 177.300 0.004 0.000 1.254 280 P CA 0.106 63.224 63.100 0.031 0.000 0.795 280 P CB 0.414 32.086 31.700 -0.047 0.000 1.022 281 T N 0.643 115.155 114.554 -0.070 0.000 2.841 281 T HA 0.422 4.773 4.350 0.001 0.000 0.283 281 T C -0.479 174.082 174.700 -0.232 0.000 1.000 281 T CA -0.338 61.711 62.100 -0.086 0.000 0.977 281 T CB 0.765 69.605 68.868 -0.047 0.000 0.979 281 T HN 0.189 nan 8.240 nan 0.000 0.446 282 L N 3.499 124.543 121.223 -0.299 0.000 2.289 282 L HA 0.532 4.872 4.340 0.001 0.000 0.285 282 L C -0.203 176.503 176.870 -0.273 0.000 1.049 282 L CA -0.131 54.431 54.840 -0.463 0.000 0.804 282 L CB 1.319 42.903 42.059 -0.792 0.000 1.195 282 L HN 0.622 nan 8.230 nan 0.000 0.428 283 Q N 5.367 125.040 119.800 -0.212 0.000 2.320 283 Q HA 0.499 4.839 4.340 0.001 0.000 0.268 283 Q C -1.909 174.025 176.000 -0.112 0.000 1.023 283 Q CA -0.572 55.157 55.803 -0.124 0.000 0.744 283 Q CB 1.202 29.886 28.738 -0.090 0.000 1.246 283 Q HN 0.719 nan 8.270 nan 0.000 0.462 284 L N 2.937 124.092 121.223 -0.113 0.000 2.322 284 L HA 0.391 4.731 4.340 0.001 0.000 0.279 284 L C 0.448 177.239 176.870 -0.132 0.000 1.036 284 L CA -0.982 53.782 54.840 -0.127 0.000 0.807 284 L CB 1.189 43.061 42.059 -0.310 0.000 1.226 284 L HN 0.646 nan 8.230 nan 0.000 0.433 285 N N 3.327 121.942 118.700 -0.141 0.000 2.411 285 N HA -0.004 4.736 4.740 0.001 0.000 0.265 285 N C -1.953 173.526 175.510 -0.053 0.000 1.266 285 N CA -0.973 51.983 53.050 -0.157 0.000 0.889 285 N CB 1.308 39.598 38.487 -0.328 0.000 1.069 285 N HN 0.307 nan 8.380 nan 0.000 0.476 286 P HA 0.040 nan 4.420 nan 0.000 0.227 286 P C 0.331 177.660 177.300 0.049 0.000 1.161 286 P CA 0.628 63.795 63.100 0.112 0.000 0.788 286 P CB 0.474 32.227 31.700 0.088 0.000 0.822 287 D N -0.192 120.215 120.400 0.011 0.000 2.103 287 D HA -0.042 4.598 4.640 0.001 0.000 0.199 287 D C 0.781 177.099 176.300 0.029 0.000 0.978 287 D CA 1.065 55.082 54.000 0.029 0.000 0.829 287 D CB -0.312 40.486 40.800 -0.002 0.000 0.981 287 D HN 0.177 nan 8.370 nan 0.000 0.464 288 K N 0.520 120.889 120.400 -0.052 0.000 2.298 288 K HA 0.110 4.430 4.320 0.001 0.000 0.280 288 K C 0.616 177.256 176.600 0.068 0.000 1.032 288 K CA 0.000 56.280 56.287 -0.012 0.000 0.958 288 K CB 1.085 33.433 32.500 -0.254 0.000 0.978 288 K HN 0.201 nan 8.250 nan 0.000 0.472 289 H N 0.019 119.244 119.070 0.260 0.000 3.400 289 H HA -0.011 4.546 4.556 0.001 0.000 0.251 289 H C -0.441 174.991 175.328 0.174 0.000 1.040 289 H CA 0.018 56.184 56.048 0.197 0.000 1.175 289 H CB 0.863 30.632 29.762 0.012 0.000 1.487 289 H HN 0.603 nan 8.280 nan 0.000 0.505 290 D N 2.463 123.028 120.400 0.275 0.000 2.422 290 D HA 0.026 4.666 4.640 0.001 0.000 0.227 290 D C 1.737 178.174 176.300 0.230 0.000 1.190 290 D CA -0.303 53.801 54.000 0.173 0.000 0.905 290 D CB 0.104 41.008 40.800 0.175 0.000 1.034 290 D HN 0.368 nan 8.370 nan 0.000 0.507 291 I N 0.151 120.711 120.570 -0.017 0.000 2.423 291 I HA -0.193 3.977 4.170 0.001 0.000 0.254 291 I C 1.024 177.204 176.117 0.105 0.000 1.151 291 I CA 0.886 62.091 61.300 -0.159 0.000 1.421 291 I CB -0.426 37.296 38.000 -0.462 0.000 1.079 291 I HN 0.113 nan 8.210 nan 0.000 0.431 292 F N 1.898 121.944 119.950 0.159 0.000 2.451 292 F HA -0.098 4.430 4.527 0.001 0.000 0.299 292 F C 1.954 177.871 175.800 0.195 0.000 1.101 292 F CA 1.298 59.402 58.000 0.174 0.000 1.436 292 F CB -0.828 38.238 39.000 0.110 0.000 1.074 292 F HN 0.303 nan 8.300 nan 0.000 0.553 293 D N -1.375 119.257 120.400 0.386 0.000 2.379 293 D HA -0.025 4.615 4.640 0.001 0.000 0.208 293 D C 0.491 176.982 176.300 0.318 0.000 1.065 293 D CA 0.017 54.180 54.000 0.273 0.000 0.848 293 D CB -0.084 40.831 40.800 0.192 0.000 0.949 293 D HN -0.132 nan 8.370 nan 0.000 0.509 294 F N 1.259 121.301 119.950 0.154 0.000 2.628 294 F HA 0.188 4.716 4.527 0.001 0.000 0.362 294 F C 1.026 176.918 175.800 0.153 0.000 1.148 294 F CA 0.259 58.324 58.000 0.109 0.000 1.352 294 F CB 0.425 39.459 39.000 0.056 0.000 1.081 294 F HN -0.089 nan 8.300 nan 0.000 0.605 295 D N 1.481 121.956 120.400 0.124 0.000 2.490 295 D HA 0.285 4.926 4.640 0.001 0.000 0.232 295 D C 0.921 177.280 176.300 0.099 0.000 1.053 295 D CA -0.506 53.577 54.000 0.139 0.000 0.914 295 D CB 1.216 42.054 40.800 0.063 0.000 1.431 295 D HN 0.290 nan 8.370 nan 0.000 0.483 296 M N 1.111 120.788 119.600 0.128 0.000 2.192 296 M HA -0.171 4.310 4.480 0.001 0.000 0.259 296 M C 1.292 177.606 176.300 0.023 0.000 1.071 296 M CA 1.551 56.899 55.300 0.079 0.000 1.082 296 M CB -0.628 32.044 32.600 0.120 0.000 1.373 296 M HN 0.322 nan 8.290 nan 0.000 0.408 297 K N 0.374 120.774 120.400 0.000 0.000 2.486 297 K HA -0.039 4.282 4.320 0.001 0.000 0.194 297 K C 0.971 177.522 176.600 -0.081 0.000 1.033 297 K CA 0.628 56.894 56.287 -0.036 0.000 1.004 297 K CB -0.055 32.422 32.500 -0.040 0.000 0.798 297 K HN 0.282 nan 8.250 nan 0.000 0.495 298 D N -0.285 120.038 120.400 -0.128 0.000 2.339 298 D HA 0.070 4.711 4.640 0.001 0.000 0.217 298 D C -0.249 176.002 176.300 -0.082 0.000 1.050 298 D CA 0.417 54.261 54.000 -0.261 0.000 0.856 298 D CB 0.518 40.858 40.800 -0.768 0.000 0.922 298 D HN 0.165 nan 8.370 nan 0.000 0.518 299 I N 1.604 122.176 120.570 0.003 0.000 2.448 299 I HA 0.154 4.324 4.170 0.001 0.000 0.281 299 I C -0.151 175.977 176.117 0.018 0.000 1.027 299 I CA -0.702 60.617 61.300 0.033 0.000 1.111 299 I CB 1.433 39.461 38.000 0.047 0.000 1.236 299 I HN -0.480 nan 8.210 nan 0.000 0.452 300 K N 5.830 126.214 120.400 -0.027 0.000 2.164 300 K HA 0.637 4.958 4.320 0.001 0.000 0.258 300 K C -1.091 175.436 176.600 -0.122 0.000 0.951 300 K CA -0.986 55.275 56.287 -0.043 0.000 0.844 300 K CB 2.934 35.398 32.500 -0.059 0.000 1.099 300 K HN 0.344 nan 8.250 nan 0.000 0.435 301 L N 3.728 124.856 121.223 -0.158 0.000 2.342 301 L HA 0.386 4.727 4.340 0.001 0.000 0.276 301 L C -1.217 175.528 176.870 -0.207 0.000 0.997 301 L CA -0.391 54.231 54.840 -0.364 0.000 0.838 301 L CB 0.787 42.424 42.059 -0.703 0.000 1.224 301 L HN 0.490 nan 8.230 nan 0.000 0.416 302 L N 5.007 126.128 121.223 -0.171 0.000 2.343 302 L HA 0.477 4.817 4.340 0.001 0.000 0.275 302 L C 0.621 177.463 176.870 -0.047 0.000 1.056 302 L CA -0.847 53.942 54.840 -0.084 0.000 0.804 302 L CB 1.084 43.104 42.059 -0.066 0.000 1.203 302 L HN 0.761 nan 8.230 nan 0.000 0.440 303 N N 0.324 119.019 118.700 -0.008 0.000 2.740 303 N HA -0.280 4.460 4.740 0.001 0.000 0.248 303 N C -1.032 174.528 175.510 0.083 0.000 1.062 303 N CA 0.301 53.364 53.050 0.021 0.000 0.704 303 N CB -1.009 37.487 38.487 0.015 0.000 0.968 303 N HN 0.412 nan 8.380 nan 0.000 0.547 304 Y N 1.731 121.978 120.300 -0.088 0.000 2.477 304 Y HA 0.376 4.926 4.550 0.001 0.000 0.349 304 Y C -0.270 175.595 175.900 -0.059 0.000 0.977 304 Y CA -1.456 56.592 58.100 -0.088 0.000 1.214 304 Y CB 0.475 38.855 38.460 -0.133 0.000 1.124 304 Y HN 0.095 nan 8.280 nan 0.000 0.521 305 D N 8.931 129.206 120.400 -0.209 0.000 2.412 305 D HA 0.345 4.986 4.640 0.001 0.000 0.276 305 D C -3.014 173.091 176.300 -0.324 0.000 1.196 305 D CA -1.894 51.945 54.000 -0.269 0.000 0.905 305 D CB 1.114 41.835 40.800 -0.131 0.000 1.081 305 D HN 0.247 nan 8.370 nan 0.000 0.502 306 P HA 0.292 nan 4.420 nan 0.000 0.285 306 P C -0.715 176.500 177.300 -0.142 0.000 1.285 306 P CA -0.591 62.334 63.100 -0.292 0.000 0.854 306 P CB 1.154 32.573 31.700 -0.468 0.000 1.180 307 Y N 0.474 120.713 120.300 -0.101 0.000 2.314 307 Y HA 0.205 4.756 4.550 0.001 0.000 0.334 307 Y C -1.211 174.663 175.900 -0.045 0.000 1.266 307 Y CA -1.503 56.568 58.100 -0.049 0.000 1.391 307 Y CB -0.552 37.904 38.460 -0.007 0.000 1.306 307 Y HN 0.297 nan 8.280 nan 0.000 0.558 308 P HA -0.010 nan 4.420 nan 0.000 0.267 308 P C -0.941 176.417 177.300 0.098 0.000 1.201 308 P CA -0.069 63.079 63.100 0.081 0.000 0.775 308 P CB 0.449 32.196 31.700 0.078 0.000 0.854 309 A N 2.923 125.786 122.820 0.071 0.000 2.386 309 A HA 0.392 4.712 4.320 0.001 0.000 0.248 309 A C 0.394 178.037 177.584 0.098 0.000 1.082 309 A CA -0.386 51.697 52.037 0.077 0.000 0.789 309 A CB -0.318 18.721 19.000 0.065 0.000 1.025 309 A HN 0.477 nan 8.150 nan 0.000 0.490 310 I N 1.415 122.060 120.570 0.125 0.000 2.354 310 I HA 0.260 4.431 4.170 0.001 0.000 0.292 310 I C 0.117 176.353 176.117 0.199 0.000 0.989 310 I CA -0.340 61.072 61.300 0.185 0.000 1.188 310 I CB 1.699 39.883 38.000 0.306 0.000 1.342 310 I HN 0.613 nan 8.210 nan 0.000 0.457 311 K N 4.986 125.478 120.400 0.154 0.000 2.156 311 K HA 0.809 5.130 4.320 0.001 0.000 0.271 311 K C -0.727 175.956 176.600 0.138 0.000 0.995 311 K CA -0.447 55.919 56.287 0.132 0.000 0.890 311 K CB 1.940 34.491 32.500 0.085 0.000 1.073 311 K HN 0.736 nan 8.250 nan 0.000 0.454 312 A N 3.478 126.383 122.820 0.142 0.000 2.574 312 A HA 0.506 4.826 4.320 0.001 0.000 0.297 312 A C -2.707 174.932 177.584 0.092 0.000 1.062 312 A CA -1.360 50.729 52.037 0.086 0.000 0.686 312 A CB 0.961 19.963 19.000 0.004 0.000 1.285 312 A HN 0.542 nan 8.150 nan 0.000 0.403 313 P HA 0.299 nan 4.420 nan 0.000 0.271 313 P C -0.358 177.037 177.300 0.158 0.000 1.216 313 P CA -0.039 63.124 63.100 0.105 0.000 0.771 313 P CB 0.900 32.643 31.700 0.071 0.000 0.864 314 V N 2.878 122.820 119.914 0.046 0.000 2.364 314 V HA 0.161 4.282 4.120 0.001 0.000 0.252 314 V C 1.235 177.243 176.094 -0.143 0.000 1.075 314 V CA -0.533 61.762 62.300 -0.009 0.000 1.033 314 V CB -0.612 31.176 31.823 -0.058 0.000 1.116 314 V HN 0.741 nan 8.190 nan 0.000 0.488 315 A N 6.369 129.031 122.820 -0.264 0.000 2.537 315 A HA 0.464 4.785 4.320 0.001 0.000 0.260 315 A C 0.227 177.551 177.584 -0.435 0.000 1.082 315 A CA 0.337 52.088 52.037 -0.478 0.000 0.765 315 A CB -0.264 18.150 19.000 -0.977 0.000 1.019 315 A HN 1.310 nan 8.150 nan 0.000 0.507 316 V N 0.000 119.722 119.914 -0.321 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.169 62.300 -0.219 0.000 1.235 316 V CB 0.000 31.675 31.823 -0.247 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556