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 3c06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPX DATA SEQUENCE XXXXXXXXXX XPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRXAP 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 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 L N 2.250 123.551 121.223 0.129 0.000 2.230 2 L HA -0.175 4.170 4.340 0.007 0.000 0.217 2 L C 1.545 178.599 176.870 0.306 0.000 1.090 2 L CA 2.822 57.778 54.840 0.192 0.000 0.771 2 L CB -0.277 41.889 42.059 0.179 0.000 0.892 2 L HN 0.814 nan 8.230 nan 0.000 0.438 3 E N -2.452 117.903 120.200 0.259 0.000 2.548 3 E HA -0.069 4.285 4.350 0.007 0.000 0.206 3 E C 1.632 178.421 176.600 0.316 0.000 1.005 3 E CA -0.067 56.546 56.400 0.354 0.000 0.951 3 E CB 0.020 29.851 29.700 0.218 0.000 1.035 3 E HN 0.434 nan 8.360 nan 0.000 0.470 4 Q N 1.902 121.819 119.800 0.195 0.000 2.061 4 Q HA -0.062 4.283 4.340 0.007 0.000 0.204 4 Q C -0.838 175.232 176.000 0.117 0.000 0.984 4 Q CA 2.190 58.069 55.803 0.127 0.000 0.846 4 Q CB -0.971 27.805 28.738 0.064 0.000 0.902 4 Q HN 0.289 nan 8.270 nan 0.000 0.421 5 P HA -0.203 nan 4.420 nan 0.000 0.216 5 P C 0.716 178.098 177.300 0.137 0.000 1.154 5 P CA 1.365 64.472 63.100 0.012 0.000 0.865 5 P CB -0.326 31.203 31.700 -0.286 0.000 0.789 6 Y N 0.316 120.755 120.300 0.231 0.000 2.128 6 Y HA -0.209 4.345 4.550 0.006 0.000 0.284 6 Y C 2.092 178.030 175.900 0.063 0.000 1.154 6 Y CA 1.560 59.769 58.100 0.182 0.000 1.149 6 Y CB -1.030 37.568 38.460 0.230 0.000 0.976 6 Y HN -0.203 nan 8.280 nan 0.000 0.505 7 L N -0.130 121.167 121.223 0.123 0.000 2.046 7 L HA -0.235 4.110 4.340 0.007 0.000 0.208 7 L C 2.094 178.905 176.870 -0.098 0.000 1.077 7 L CA 1.491 56.333 54.840 0.003 0.000 0.747 7 L CB -0.695 41.422 42.059 0.097 0.000 0.896 7 L HN 0.201 nan 8.230 nan 0.000 0.432 8 D N 0.199 120.565 120.400 -0.057 0.000 2.190 8 D HA -0.201 4.443 4.640 0.007 0.000 0.200 8 D C 2.044 178.246 176.300 -0.164 0.000 0.992 8 D CA 1.268 55.224 54.000 -0.074 0.000 0.854 8 D CB -0.065 40.724 40.800 -0.019 0.000 0.936 8 D HN 0.254 nan 8.370 nan 0.000 0.462 9 L N -0.037 121.011 121.223 -0.293 0.000 2.307 9 L HA 0.225 4.569 4.340 0.007 0.000 0.211 9 L C 2.004 178.611 176.870 -0.438 0.000 1.099 9 L CA 1.066 55.609 54.840 -0.495 0.000 0.816 9 L CB -0.368 41.271 42.059 -0.701 0.000 0.952 9 L HN -0.079 nan 8.230 nan 0.000 0.455 10 A N -0.057 122.498 122.820 -0.442 0.000 1.873 10 A HA -0.200 4.124 4.320 0.007 0.000 0.215 10 A C 2.403 179.872 177.584 -0.191 0.000 1.186 10 A CA 1.816 53.662 52.037 -0.318 0.000 0.616 10 A CB -0.557 18.254 19.000 -0.315 0.000 0.823 10 A HN 0.472 nan 8.150 nan 0.000 0.442 11 K N -0.136 120.168 120.400 -0.160 0.000 1.991 11 K HA -0.217 4.107 4.320 0.007 0.000 0.212 11 K C 2.220 178.758 176.600 -0.102 0.000 1.049 11 K CA 2.004 58.228 56.287 -0.105 0.000 0.932 11 K CB -0.214 32.242 32.500 -0.075 0.000 0.717 11 K HN 0.422 nan 8.250 nan 0.000 0.441 12 K N 0.178 120.511 120.400 -0.112 0.000 2.044 12 K HA -0.178 4.146 4.320 0.007 0.000 0.210 12 K C 1.829 178.386 176.600 -0.072 0.000 1.049 12 K CA 1.882 58.122 56.287 -0.078 0.000 0.927 12 K CB -0.078 32.380 32.500 -0.071 0.000 0.713 12 K HN 0.033 nan 8.250 nan 0.000 0.443 13 V N 1.274 121.118 119.914 -0.115 0.000 2.515 13 V HA -0.213 3.911 4.120 0.007 0.000 0.250 13 V C 2.191 178.254 176.094 -0.051 0.000 1.058 13 V CA 1.417 63.677 62.300 -0.067 0.000 1.064 13 V CB -0.301 31.458 31.823 -0.106 0.000 0.675 13 V HN 0.360 nan 8.190 nan 0.000 0.461 14 L N 0.106 121.269 121.223 -0.101 0.000 2.072 14 L HA -0.083 4.261 4.340 0.007 0.000 0.205 14 L C 1.816 178.595 176.870 -0.152 0.000 1.079 14 L CA 1.996 56.745 54.840 -0.152 0.000 0.752 14 L CB -0.455 41.526 42.059 -0.131 0.000 0.906 14 L HN 0.273 nan 8.230 nan 0.000 0.436 15 D N -0.791 119.552 120.400 -0.094 0.000 2.350 15 D HA -0.002 4.642 4.640 0.007 0.000 0.213 15 D C 1.143 177.418 176.300 -0.043 0.000 1.031 15 D CA 0.581 54.538 54.000 -0.071 0.000 0.861 15 D CB 0.378 41.148 40.800 -0.050 0.000 0.926 15 D HN 0.565 nan 8.370 nan 0.000 0.520 16 E N -0.564 119.625 120.200 -0.018 0.000 2.679 16 E HA 0.191 4.545 4.350 0.007 0.000 0.221 16 E C 0.925 177.590 176.600 0.108 0.000 0.928 16 E CA -0.212 56.208 56.400 0.035 0.000 1.296 16 E CB 1.200 30.937 29.700 0.062 0.000 1.235 16 E HN -0.004 nan 8.360 nan 0.000 0.622 17 G N 0.464 109.333 108.800 0.116 0.000 2.569 17 G HA2 0.222 4.186 3.960 0.007 0.000 0.249 17 G HA3 0.222 4.186 3.960 0.007 0.000 0.249 17 G C -0.841 174.222 174.900 0.271 0.000 1.216 17 G CA -0.091 45.154 45.100 0.241 0.000 0.845 17 G HN 0.070 nan 8.290 nan 0.000 0.568 18 H N -0.636 118.533 119.070 0.163 0.000 2.547 18 H HA 0.286 4.846 4.556 0.007 0.000 0.342 18 H C -0.369 174.922 175.328 -0.063 0.000 1.048 18 H CA -0.664 55.449 56.048 0.108 0.000 1.204 18 H CB 1.427 31.222 29.762 0.055 0.000 1.493 18 H HN 0.480 nan 8.280 nan 0.000 0.511 19 F N 3.242 123.031 119.950 -0.268 0.000 2.604 19 F HA 0.002 4.533 4.527 0.007 0.000 0.390 19 F C 0.101 175.756 175.800 -0.241 0.000 1.053 19 F CA 0.784 58.460 58.000 -0.539 0.000 1.256 19 F CB 0.180 38.894 39.000 -0.476 0.000 0.996 19 F HN 0.373 nan 8.300 nan 0.000 0.564 20 K N 8.251 127.843 120.400 -1.346 0.000 2.541 20 K HA 0.441 4.765 4.320 0.007 0.000 0.250 20 K C -2.765 173.186 176.600 -1.082 0.000 0.950 20 K CA -2.189 53.545 56.287 -0.922 0.000 0.805 20 K CB 1.918 34.149 32.500 -0.447 0.000 1.166 20 K HN 0.255 nan 8.250 nan 0.000 0.430 21 P HA 0.014 nan 4.420 nan 0.000 0.271 21 P C -1.373 175.807 177.300 -0.199 0.000 1.233 21 P CA 0.067 63.000 63.100 -0.278 0.000 0.789 21 P CB 0.531 32.206 31.700 -0.042 0.000 0.951 22 D N -0.486 119.871 120.400 -0.072 0.000 2.602 22 D HA 0.154 4.799 4.640 0.007 0.000 0.236 22 D C 0.712 176.966 176.300 -0.076 0.000 1.209 22 D CA -0.838 53.111 54.000 -0.084 0.000 0.831 22 D CB 1.103 41.840 40.800 -0.105 0.000 1.478 22 D HN 0.223 nan 8.370 nan 0.000 0.438 23 R N 0.720 121.161 120.500 -0.098 0.000 2.136 23 R HA -0.202 4.142 4.340 0.007 0.000 0.242 23 R C 1.354 177.414 176.300 -0.400 0.000 1.131 23 R CA 2.671 58.668 56.100 -0.173 0.000 0.937 23 R CB -0.954 29.311 30.300 -0.058 0.000 0.863 23 R HN 0.602 nan 8.270 nan 0.000 0.435 24 T N 0.038 114.473 114.554 -0.199 0.000 2.760 24 T HA -0.190 4.164 4.350 0.007 0.000 0.269 24 T C -0.004 174.583 174.700 -0.188 0.000 1.047 24 T CA 2.075 64.076 62.100 -0.165 0.000 1.139 24 T CB -0.435 68.423 68.868 -0.017 0.000 0.855 24 T HN 0.722 nan 8.240 nan 0.000 0.471 25 H N -1.057 118.039 119.070 0.044 0.000 2.936 25 H HA -0.154 4.406 4.556 0.007 0.000 0.276 25 H C 1.051 176.410 175.328 0.051 0.000 1.216 25 H CA 0.482 56.556 56.048 0.042 0.000 1.132 25 H CB -2.205 27.573 29.762 0.027 0.000 1.303 25 H HN 0.341 nan 8.280 nan 0.000 0.370 26 T N -1.060 113.582 114.554 0.148 0.000 2.976 26 T HA 0.323 4.677 4.350 0.007 0.000 0.257 26 T C 1.472 176.297 174.700 0.208 0.000 1.051 26 T CA 0.708 62.893 62.100 0.142 0.000 1.141 26 T CB 0.356 69.270 68.868 0.077 0.000 0.881 26 T HN 0.986 nan 8.240 nan 0.000 0.461 27 G N 1.598 110.509 108.800 0.186 0.000 2.716 27 G HA2 0.139 4.103 3.960 0.007 0.000 0.686 27 G HA3 0.139 4.103 3.960 0.007 0.000 0.686 27 G C -0.241 174.684 174.900 0.041 0.000 1.337 27 G CA -0.516 44.638 45.100 0.089 0.000 0.829 27 G HN 0.987 nan 8.290 nan 0.000 0.599 28 T N -1.533 112.856 114.554 -0.275 0.000 2.821 28 T HA 0.668 5.022 4.350 0.007 0.000 0.306 28 T C -1.097 173.413 174.700 -0.316 0.000 1.313 28 T CA -0.932 61.041 62.100 -0.211 0.000 1.012 28 T CB 1.802 70.443 68.868 -0.379 0.000 1.298 28 T HN 1.177 nan 8.240 nan 0.000 0.502 29 Y N 0.871 121.143 120.300 -0.047 0.000 2.341 29 Y HA 0.708 5.262 4.550 0.007 0.000 0.337 29 Y C 0.739 176.623 175.900 -0.027 0.000 1.014 29 Y CA -0.314 57.778 58.100 -0.013 0.000 1.111 29 Y CB 2.101 40.579 38.460 0.030 0.000 1.194 29 Y HN 0.973 nan 8.280 nan 0.000 0.462 30 S N 4.812 120.565 115.700 0.088 0.000 2.569 30 S HA 0.873 5.348 4.470 0.007 0.000 0.280 30 S C -1.170 173.490 174.600 0.100 0.000 1.111 30 S CA -0.649 57.591 58.200 0.067 0.000 0.887 30 S CB 0.733 63.926 63.200 -0.011 0.000 1.095 30 S HN 0.624 nan 8.310 nan 0.000 0.476 31 I N 0.159 120.781 120.570 0.086 0.000 2.892 31 I HA 0.751 4.925 4.170 0.007 0.000 0.306 31 I C -1.560 174.670 176.117 0.187 0.000 1.078 31 I CA -1.146 60.224 61.300 0.117 0.000 1.032 31 I CB 1.864 39.910 38.000 0.075 0.000 1.229 31 I HN 0.602 nan 8.210 nan 0.000 0.435 32 F N 3.265 123.232 119.950 0.028 0.000 2.426 32 F HA 0.751 5.282 4.527 0.007 0.000 0.348 32 F C 0.460 176.299 175.800 0.066 0.000 1.124 32 F CA -0.358 57.667 58.000 0.042 0.000 1.008 32 F CB 1.172 40.186 39.000 0.023 0.000 1.139 32 F HN 0.917 nan 8.300 nan 0.000 0.452 33 G N 4.362 112.931 108.800 -0.385 0.000 3.313 33 G HA2 -0.042 3.922 3.960 0.007 0.000 0.563 33 G HA3 -0.042 3.922 3.960 0.007 0.000 0.563 33 G C -1.380 173.489 174.900 -0.051 0.000 1.037 33 G CA -0.036 44.848 45.100 -0.360 0.000 0.848 33 G HN 1.311 nan 8.290 nan 0.000 0.416 34 H N 0.613 119.652 119.070 -0.052 0.000 3.064 34 H HA 0.740 5.300 4.556 0.006 0.000 0.352 34 H C -0.634 174.769 175.328 0.125 0.000 1.260 34 H CA -0.511 55.538 56.048 0.001 0.000 1.160 34 H CB 1.897 31.621 29.762 -0.064 0.000 1.879 34 H HN 0.666 nan 8.280 nan 0.000 0.544 35 Q N 3.172 122.919 119.800 -0.089 0.000 2.423 35 Q HA 0.605 4.949 4.340 0.007 0.000 0.278 35 Q C -1.620 174.419 176.000 0.066 0.000 1.097 35 Q CA -0.987 54.822 55.803 0.009 0.000 0.809 35 Q CB 2.223 30.875 28.738 -0.144 0.000 1.391 35 Q HN 0.667 nan 8.270 nan 0.000 0.428 36 M N 1.739 121.386 119.600 0.077 0.000 2.501 36 M HA 0.566 5.050 4.480 0.007 0.000 0.293 36 M C -1.224 174.911 176.300 -0.276 0.000 1.192 36 M CA -0.573 54.680 55.300 -0.079 0.000 0.886 36 M CB 2.759 35.393 32.600 0.057 0.000 1.710 36 M HN 0.441 nan 8.290 nan 0.000 0.457 37 R N 1.189 121.416 120.500 -0.455 0.000 2.664 37 R HA 0.778 5.122 4.340 0.007 0.000 0.286 37 R C -1.669 174.244 176.300 -0.644 0.000 0.967 37 R CA -0.531 55.334 56.100 -0.392 0.000 0.933 37 R CB 1.731 31.901 30.300 -0.217 0.000 1.146 37 R HN 0.466 nan 8.270 nan 0.000 0.468 38 F N 0.540 120.505 119.950 0.024 0.000 2.539 38 F HA 0.147 4.678 4.527 0.007 0.000 0.328 38 F C -0.088 175.754 175.800 0.070 0.000 1.148 38 F CA -1.040 57.005 58.000 0.075 0.000 0.940 38 F CB 1.658 40.744 39.000 0.143 0.000 1.194 38 F HN 0.372 nan 8.300 nan 0.000 0.438 39 D N 4.591 125.097 120.400 0.177 0.000 2.383 39 D HA 0.121 4.765 4.640 0.007 0.000 0.245 39 D C 0.959 177.345 176.300 0.143 0.000 1.263 39 D CA 0.241 54.318 54.000 0.127 0.000 0.936 39 D CB 0.755 41.606 40.800 0.085 0.000 1.053 39 D HN 0.622 nan 8.370 nan 0.000 0.507 40 L N 2.823 124.123 121.223 0.130 0.000 2.456 40 L HA -0.146 4.198 4.340 0.007 0.000 0.224 40 L C 2.363 179.323 176.870 0.149 0.000 1.148 40 L CA 0.770 55.680 54.840 0.116 0.000 0.825 40 L CB -0.383 41.663 42.059 -0.021 0.000 0.937 40 L HN 0.371 nan 8.230 nan 0.000 0.450 41 S N -0.870 114.902 115.700 0.119 0.000 2.481 41 S HA -0.105 4.369 4.470 0.007 0.000 0.231 41 S C 1.741 176.414 174.600 0.122 0.000 0.996 41 S CA 0.534 58.807 58.200 0.123 0.000 0.942 41 S CB -0.106 63.150 63.200 0.093 0.000 0.768 41 S HN 0.324 nan 8.310 nan 0.000 0.520 42 K N 1.464 121.937 120.400 0.122 0.000 2.417 42 K HA 0.311 4.635 4.320 0.007 0.000 0.196 42 K C 0.793 177.465 176.600 0.120 0.000 1.023 42 K CA 0.540 56.892 56.287 0.109 0.000 1.122 42 K CB 0.135 32.696 32.500 0.101 0.000 0.850 42 K HN 0.603 nan 8.250 nan 0.000 0.521 43 G N 1.144 110.033 108.800 0.149 0.000 2.440 43 G HA2 -0.180 3.784 3.960 0.007 0.000 0.684 43 G HA3 -0.180 3.784 3.960 0.007 0.000 0.684 43 G C -1.500 173.524 174.900 0.207 0.000 1.309 43 G CA -1.027 44.169 45.100 0.160 0.000 0.931 43 G HN 0.087 nan 8.290 nan 0.000 0.612 44 F N 2.701 122.670 119.950 0.032 0.000 2.410 44 F HA 0.636 5.167 4.527 0.007 0.000 0.348 44 F C -1.428 174.341 175.800 -0.052 0.000 1.106 44 F CA -2.217 55.779 58.000 -0.007 0.000 1.163 44 F CB 1.946 40.858 39.000 -0.146 0.000 1.129 44 F HN 0.217 nan 8.300 nan 0.000 0.516 45 P HA 0.120 nan 4.420 nan 0.000 0.212 45 P C -0.580 176.445 177.300 -0.458 0.000 1.816 45 P CA 0.193 63.028 63.100 -0.442 0.000 0.944 45 P CB -0.025 31.359 31.700 -0.526 0.000 1.896 46 L N 1.859 122.938 121.223 -0.240 0.000 2.290 46 L HA 0.269 4.613 4.340 0.007 0.000 0.284 46 L C 0.592 177.436 176.870 -0.043 0.000 1.078 46 L CA -0.882 53.847 54.840 -0.185 0.000 0.815 46 L CB 0.817 42.656 42.059 -0.366 0.000 1.162 46 L HN 0.055 nan 8.230 nan 0.000 0.435 47 L N 4.127 125.316 121.223 -0.058 0.000 2.540 47 L HA -0.040 4.304 4.340 0.007 0.000 0.276 47 L C 1.630 178.615 176.870 0.191 0.000 1.212 47 L CA 0.010 54.849 54.840 -0.002 0.000 0.893 47 L CB 0.777 42.746 42.059 -0.150 0.000 1.138 47 L HN 0.757 nan 8.230 nan 0.000 0.491 48 T N -2.784 111.871 114.554 0.168 0.000 2.781 48 T HA -0.145 4.209 4.350 0.007 0.000 0.252 48 T C 1.753 176.535 174.700 0.136 0.000 1.039 48 T CA 0.886 63.096 62.100 0.183 0.000 1.147 48 T CB -0.565 68.410 68.868 0.178 0.000 0.865 48 T HN 0.754 nan 8.240 nan 0.000 0.423 49 T N -0.007 114.552 114.554 0.008 0.000 3.003 49 T HA -0.083 4.271 4.350 0.007 0.000 0.270 49 T C 0.437 175.093 174.700 -0.073 0.000 1.153 49 T CA 1.127 63.101 62.100 -0.210 0.000 1.089 49 T CB -0.717 68.035 68.868 -0.194 0.000 0.838 49 T HN 0.875 nan 8.240 nan 0.000 0.562 50 K N -0.573 119.847 120.400 0.034 0.000 2.572 50 K HA 0.351 4.675 4.320 0.007 0.000 0.263 50 K C -1.466 175.182 176.600 0.080 0.000 0.932 50 K CA -1.020 55.305 56.287 0.064 0.000 0.838 50 K CB 1.404 33.922 32.500 0.029 0.000 1.366 50 K HN -0.209 nan 8.250 nan 0.000 0.425 51 K N 2.878 123.336 120.400 0.096 0.000 2.379 51 K HA 0.220 4.545 4.320 0.007 0.000 0.284 51 K C -1.211 175.471 176.600 0.136 0.000 1.044 51 K CA -0.207 56.157 56.287 0.128 0.000 0.974 51 K CB 1.098 33.653 32.500 0.092 0.000 0.962 51 K HN 0.457 nan 8.250 nan 0.000 0.474 52 V N 7.949 127.978 119.914 0.192 0.000 2.357 52 V HA 0.201 4.325 4.120 0.007 0.000 0.281 52 V C -2.213 173.845 176.094 -0.060 0.000 1.015 52 V CA -1.764 60.515 62.300 -0.034 0.000 0.827 52 V CB 1.550 33.272 31.823 -0.168 0.000 1.018 52 V HN 0.695 nan 8.190 nan 0.000 0.432 53 P HA 0.043 nan 4.420 nan 0.000 0.264 53 P C 0.461 177.725 177.300 -0.058 0.000 1.236 53 P CA 0.087 63.196 63.100 0.016 0.000 0.811 53 P CB 0.491 32.224 31.700 0.056 0.000 0.840 54 F N 4.333 124.173 119.950 -0.184 0.000 2.407 54 F HA 0.048 4.580 4.527 0.008 0.000 0.299 54 F C 2.149 177.847 175.800 -0.169 0.000 1.097 54 F CA 1.579 59.434 58.000 -0.241 0.000 1.422 54 F CB -0.521 38.301 39.000 -0.298 0.000 1.067 54 F HN 0.329 nan 8.300 nan 0.000 0.539 55 G N 0.461 109.216 108.800 -0.074 0.000 2.440 55 G HA2 -0.264 3.701 3.960 0.007 0.000 0.218 55 G HA3 -0.264 3.701 3.960 0.007 0.000 0.218 55 G C 1.591 176.386 174.900 -0.175 0.000 1.154 55 G CA 1.034 46.062 45.100 -0.120 0.000 0.767 55 G HN 0.320 nan 8.290 nan 0.000 0.552 56 L N 0.602 121.750 121.223 -0.125 0.000 2.072 56 L HA 0.110 4.455 4.340 0.007 0.000 0.205 56 L C 2.756 179.556 176.870 -0.117 0.000 1.079 56 L CA 0.709 55.511 54.840 -0.063 0.000 0.752 56 L CB -0.475 41.625 42.059 0.068 0.000 0.906 56 L HN 0.091 nan 8.230 nan 0.000 0.436 57 I N 0.353 120.768 120.570 -0.258 0.000 2.163 57 I HA -0.301 3.873 4.170 0.007 0.000 0.243 57 I C 2.441 178.337 176.117 -0.368 0.000 1.085 57 I CA 1.572 62.700 61.300 -0.287 0.000 1.347 57 I CB -1.224 36.562 38.000 -0.357 0.000 1.044 57 I HN 0.467 nan 8.210 nan 0.000 0.408 58 K N 1.093 121.162 120.400 -0.551 0.000 2.116 58 K HA -0.067 4.257 4.320 0.007 0.000 0.203 58 K C 2.080 178.505 176.600 -0.291 0.000 1.052 58 K CA 1.565 57.568 56.287 -0.473 0.000 0.952 58 K CB -0.509 31.625 32.500 -0.611 0.000 0.729 58 K HN 0.312 nan 8.250 nan 0.000 0.446 59 S N 2.186 117.733 115.700 -0.254 0.000 2.359 59 S HA -0.270 4.204 4.470 0.007 0.000 0.224 59 S C 2.211 176.768 174.600 -0.071 0.000 1.035 59 S CA 1.423 59.519 58.200 -0.174 0.000 1.018 59 S CB -0.531 62.514 63.200 -0.258 0.000 0.876 59 S HN 0.692 nan 8.310 nan 0.000 0.448 60 E N 1.143 121.242 120.200 -0.168 0.000 2.077 60 E HA -0.148 4.207 4.350 0.007 0.000 0.193 60 E C 2.075 178.287 176.600 -0.647 0.000 0.989 60 E CA 1.080 57.319 56.400 -0.269 0.000 0.800 60 E CB -0.469 29.143 29.700 -0.148 0.000 0.746 60 E HN 0.434 nan 8.360 nan 0.000 0.452 61 L N 0.750 121.668 121.223 -0.508 0.000 2.141 61 L HA -0.017 4.327 4.340 0.007 0.000 0.209 61 L C 2.178 178.878 176.870 -0.284 0.000 1.094 61 L CA 1.385 55.963 54.840 -0.436 0.000 0.763 61 L CB -0.203 41.716 42.059 -0.233 0.000 0.908 61 L HN 0.273 nan 8.230 nan 0.000 0.437 62 L N -2.642 118.410 121.223 -0.285 0.000 2.179 62 L HA -0.176 4.169 4.340 0.007 0.000 0.208 62 L C 2.249 178.651 176.870 -0.781 0.000 1.096 62 L CA 0.803 55.400 54.840 -0.404 0.000 0.779 62 L CB -0.552 41.380 42.059 -0.212 0.000 0.922 62 L HN 0.470 nan 8.230 nan 0.000 0.443 63 W N 0.898 121.697 121.300 -0.835 0.000 2.335 63 W HA -0.247 4.417 4.660 0.007 0.000 0.311 63 W C 2.234 178.464 176.519 -0.481 0.000 1.213 63 W CA 1.428 58.236 57.345 -0.896 0.000 1.274 63 W CB -0.384 28.738 29.460 -0.564 0.000 1.148 63 W HN 0.027 nan 8.180 nan 0.000 0.498 64 F N 0.109 119.837 119.950 -0.369 0.000 2.095 64 F HA -0.219 4.312 4.527 0.007 0.000 0.298 64 F C 2.190 177.856 175.800 -0.222 0.000 1.104 64 F CA 1.007 58.710 58.000 -0.496 0.000 1.232 64 F CB -1.829 36.730 39.000 -0.735 0.000 0.987 64 F HN -0.178 nan 8.300 nan 0.000 0.475 65 L N -0.459 120.809 121.223 0.075 0.000 2.191 65 L HA -0.193 4.151 4.340 0.007 0.000 0.212 65 L C 2.359 179.273 176.870 0.073 0.000 1.103 65 L CA 1.648 56.600 54.840 0.186 0.000 0.769 65 L CB -1.553 40.624 42.059 0.198 0.000 0.908 65 L HN 0.209 nan 8.230 nan 0.000 0.438 66 H N -0.583 118.428 119.070 -0.099 0.000 2.529 66 H HA 0.247 4.807 4.556 0.007 0.000 0.277 66 H C 1.723 176.915 175.328 -0.227 0.000 0.999 66 H CA 0.302 56.248 56.048 -0.169 0.000 1.256 66 H CB -0.150 29.478 29.762 -0.224 0.000 1.402 66 H HN 0.312 nan 8.280 nan 0.000 0.566 67 G N 1.112 109.826 108.800 -0.144 0.000 2.137 67 G HA2 -0.257 3.707 3.960 0.007 0.000 0.237 67 G HA3 -0.257 3.707 3.960 0.007 0.000 0.237 67 G C -0.305 174.420 174.900 -0.292 0.000 1.002 67 G CA 0.304 45.278 45.100 -0.209 0.000 0.702 67 G HN 0.438 nan 8.290 nan 0.000 0.515 68 D N 0.086 120.239 120.400 -0.411 0.000 2.255 68 D HA 0.612 5.256 4.640 0.007 0.000 0.249 68 D C 1.556 177.287 176.300 -0.948 0.000 1.078 68 D CA 0.643 54.353 54.000 -0.482 0.000 0.896 68 D CB 1.031 41.650 40.800 -0.301 0.000 1.194 68 D HN 0.343 nan 8.370 nan 0.000 0.429 69 T N -0.392 113.880 114.554 -0.469 0.000 3.209 69 T HA 0.181 4.536 4.350 0.007 0.000 0.295 69 T C 0.245 175.050 174.700 0.175 0.000 0.977 69 T CA -0.680 61.165 62.100 -0.424 0.000 0.922 69 T CB -0.130 68.546 68.868 -0.321 0.000 1.152 69 T HN 0.206 nan 8.240 nan 0.000 0.527 70 N N 1.572 120.534 118.700 0.437 0.000 2.408 70 N HA 0.303 5.047 4.740 0.007 0.000 0.280 70 N C 1.017 176.793 175.510 0.443 0.000 1.002 70 N CA -0.674 52.615 53.050 0.399 0.000 0.907 70 N CB 1.129 39.752 38.487 0.227 0.000 1.161 70 N HN -0.087 nan 8.380 nan 0.000 0.488 71 I N 3.136 123.853 120.570 0.245 0.000 2.399 71 I HA -0.261 3.913 4.170 0.007 0.000 0.254 71 I C 2.390 178.486 176.117 -0.035 0.000 1.146 71 I CA 0.959 62.272 61.300 0.022 0.000 1.412 71 I CB -0.812 37.275 38.000 0.144 0.000 1.076 71 I HN 0.673 nan 8.210 nan 0.000 0.432 72 R N 0.570 121.099 120.500 0.049 0.000 2.113 72 R HA -0.273 4.072 4.340 0.007 0.000 0.244 72 R C 2.509 178.821 176.300 0.021 0.000 1.142 72 R CA 2.065 58.170 56.100 0.008 0.000 0.953 72 R CB -0.646 29.675 30.300 0.034 0.000 0.860 72 R HN 0.284 nan 8.270 nan 0.000 0.438 73 F N 0.817 120.754 119.950 -0.023 0.000 2.161 73 F HA -0.195 4.336 4.527 0.007 0.000 0.300 73 F C 1.672 177.444 175.800 -0.047 0.000 1.089 73 F CA 1.120 59.140 58.000 0.033 0.000 1.282 73 F CB -0.180 38.934 39.000 0.190 0.000 1.010 73 F HN 0.043 nan 8.300 nan 0.000 0.485 74 L N -0.182 120.956 121.223 -0.142 0.000 2.056 74 L HA -0.167 4.177 4.340 0.007 0.000 0.207 74 L C 2.331 179.034 176.870 -0.278 0.000 1.078 74 L CA 1.191 55.852 54.840 -0.297 0.000 0.749 74 L CB -1.590 40.161 42.059 -0.514 0.000 0.901 74 L HN 0.180 nan 8.230 nan 0.000 0.433 75 L N -0.300 120.772 121.223 -0.251 0.000 2.012 75 L HA -0.214 4.130 4.340 0.007 0.000 0.210 75 L C 2.571 179.280 176.870 -0.267 0.000 1.073 75 L CA 1.558 56.246 54.840 -0.253 0.000 0.748 75 L CB -1.278 40.679 42.059 -0.170 0.000 0.891 75 L HN 0.427 nan 8.230 nan 0.000 0.431 76 Q N -1.104 118.522 119.800 -0.291 0.000 2.443 76 Q HA -0.185 4.160 4.340 0.007 0.000 0.213 76 Q C 0.711 176.332 176.000 -0.632 0.000 0.982 76 Q CA 1.218 56.769 55.803 -0.420 0.000 0.894 76 Q CB -0.462 27.986 28.738 -0.485 0.000 0.947 76 Q HN 0.656 nan 8.270 nan 0.000 0.480 77 H N -0.731 118.114 119.070 -0.374 0.000 2.662 77 H HA 0.331 4.892 4.556 0.007 0.000 0.268 77 H C -0.266 174.907 175.328 -0.259 0.000 1.152 77 H CA -0.371 55.482 56.048 -0.324 0.000 1.072 77 H CB 0.599 30.119 29.762 -0.404 0.000 1.660 77 H HN 0.083 nan 8.280 nan 0.000 0.584 78 R N 0.270 120.645 120.500 -0.208 0.000 3.758 78 R HA -0.189 4.155 4.340 0.007 0.000 0.299 78 R C -0.413 175.707 176.300 -0.299 0.000 1.182 78 R CA 0.451 56.417 56.100 -0.224 0.000 0.809 78 R CB -1.717 28.544 30.300 -0.064 0.000 1.249 78 R HN 0.241 nan 8.270 nan 0.000 0.497 79 N N 0.715 119.205 118.700 -0.349 0.000 2.462 79 N HA 0.078 4.823 4.740 0.007 0.000 0.242 79 N C 0.156 175.473 175.510 -0.322 0.000 1.010 79 N CA -0.176 52.732 53.050 -0.237 0.000 0.939 79 N CB 0.578 38.972 38.487 -0.155 0.000 1.127 79 N HN 0.222 nan 8.380 nan 0.000 0.509 80 H N 3.887 122.979 119.070 0.036 0.000 2.586 80 H HA 0.199 4.759 4.556 0.007 0.000 0.273 80 H C 1.720 177.101 175.328 0.089 0.000 0.997 80 H CA -0.239 55.836 56.048 0.046 0.000 1.177 80 H CB 0.996 30.764 29.762 0.009 0.000 1.471 80 H HN 0.556 nan 8.280 nan 0.000 0.538 81 I N -0.250 120.426 120.570 0.177 0.000 2.191 81 I HA -0.329 3.846 4.170 0.007 0.000 0.248 81 I C 1.060 177.272 176.117 0.159 0.000 1.061 81 I CA 1.968 63.349 61.300 0.135 0.000 1.329 81 I CB -0.075 38.030 38.000 0.175 0.000 1.024 81 I HN 0.320 nan 8.210 nan 0.000 0.423 82 W N -0.044 121.368 121.300 0.188 0.000 2.846 82 W HA 0.123 4.788 4.660 0.007 0.000 0.391 82 W C 1.507 178.262 176.519 0.394 0.000 1.011 82 W CA -0.543 57.019 57.345 0.360 0.000 1.832 82 W CB -0.002 29.596 29.460 0.229 0.000 1.151 82 W HN -0.023 nan 8.180 nan 0.000 0.582 83 D N 0.625 121.278 120.400 0.422 0.000 2.104 83 D HA -0.229 4.415 4.640 0.007 0.000 0.194 83 D C 1.896 178.350 176.300 0.257 0.000 0.994 83 D CA 1.541 55.742 54.000 0.335 0.000 0.830 83 D CB -0.123 40.798 40.800 0.203 0.000 0.959 83 D HN 0.209 nan 8.370 nan 0.000 0.452 84 E N -0.449 119.798 120.200 0.078 0.000 2.068 84 E HA -0.220 4.134 4.350 0.007 0.000 0.207 84 E C 2.044 178.623 176.600 -0.034 0.000 1.032 84 E CA 1.596 57.899 56.400 -0.162 0.000 0.839 84 E CB -0.257 29.042 29.700 -0.669 0.000 0.758 84 E HN 0.483 nan 8.360 nan 0.000 0.457 85 W N -0.323 121.142 121.300 0.275 0.000 2.584 85 W HA 0.145 4.809 4.660 0.007 0.000 0.264 85 W C 2.227 178.919 176.519 0.289 0.000 1.264 85 W CA 0.497 58.008 57.345 0.277 0.000 1.306 85 W CB -0.292 29.375 29.460 0.344 0.000 1.110 85 W HN 0.082 nan 8.180 nan 0.000 0.606 86 A N -0.297 122.858 122.820 0.558 0.000 1.975 86 A HA -0.044 4.280 4.320 0.007 0.000 0.215 86 A C 1.731 179.536 177.584 0.368 0.000 1.170 86 A CA 0.693 53.052 52.037 0.536 0.000 0.656 86 A CB -1.015 18.397 19.000 0.686 0.000 0.821 86 A HN 0.237 nan 8.150 nan 0.000 0.449 87 F N 1.959 121.795 119.950 -0.190 0.000 2.171 87 F HA -0.186 4.346 4.527 0.007 0.000 0.300 87 F C 2.332 177.995 175.800 -0.229 0.000 1.090 87 F CA 1.878 59.462 58.000 -0.693 0.000 1.293 87 F CB -0.203 38.455 39.000 -0.570 0.000 1.013 87 F HN 0.561 nan 8.300 nan 0.000 0.486 88 E N -0.614 119.592 120.200 0.011 0.000 2.208 88 E HA -0.211 4.143 4.350 0.007 0.000 0.193 88 E C 1.828 178.431 176.600 0.006 0.000 0.988 88 E CA 1.124 57.505 56.400 -0.030 0.000 0.828 88 E CB -0.382 29.358 29.700 0.066 0.000 0.763 88 E HN 0.161 nan 8.360 nan 0.000 0.478 89 K N -0.019 120.471 120.400 0.149 0.000 2.442 89 K HA -0.062 4.262 4.320 0.007 0.000 0.198 89 K C 1.090 177.866 176.600 0.293 0.000 1.042 89 K CA 1.220 57.658 56.287 0.252 0.000 0.958 89 K CB -0.194 32.511 32.500 0.341 0.000 0.766 89 K HN 0.525 nan 8.250 nan 0.000 0.474 90 W N -1.351 119.767 121.300 -0.303 0.000 2.893 90 W HA 0.077 4.741 4.660 0.007 0.000 0.253 90 W C 0.881 176.766 176.519 -1.057 0.000 1.171 90 W CA 0.035 56.863 57.345 -0.863 0.000 1.480 90 W CB 0.221 29.093 29.460 -0.979 0.000 0.963 90 W HN -0.264 nan 8.180 nan 0.000 0.637 91 V N 2.799 122.100 119.914 -1.020 0.000 2.828 91 V HA -0.235 3.889 4.120 0.007 0.000 0.260 91 V C 1.905 177.689 176.094 -0.516 0.000 1.101 91 V CA 1.758 63.469 62.300 -0.980 0.000 1.123 91 V CB -0.320 31.135 31.823 -0.614 0.000 0.704 91 V HN 0.087 nan 8.190 nan 0.000 0.493 92 K N -0.429 119.751 120.400 -0.366 0.000 2.399 92 K HA 0.200 4.524 4.320 0.007 0.000 0.196 92 K C 1.185 177.731 176.600 -0.089 0.000 1.103 92 K CA 0.611 56.819 56.287 -0.133 0.000 0.986 92 K CB 0.266 32.734 32.500 -0.054 0.000 0.952 92 K HN 0.561 nan 8.250 nan 0.000 0.541 93 S N 1.627 117.219 115.700 -0.181 0.000 2.580 93 S HA -0.017 4.457 4.470 0.007 0.000 0.261 93 S C 0.601 175.200 174.600 -0.002 0.000 1.366 93 S CA 0.149 58.332 58.200 -0.028 0.000 0.996 93 S CB 0.641 63.866 63.200 0.042 0.000 0.902 93 S HN 0.112 nan 8.310 nan 0.000 0.566 94 D N -0.334 120.107 120.400 0.068 0.000 2.360 94 D HA 0.053 4.698 4.640 0.007 0.000 0.210 94 D C 0.837 177.185 176.300 0.080 0.000 1.047 94 D CA 0.169 54.202 54.000 0.054 0.000 0.854 94 D CB 0.086 40.929 40.800 0.072 0.000 0.936 94 D HN 0.734 nan 8.370 nan 0.000 0.514 95 E N 0.436 120.727 120.200 0.152 0.000 2.419 95 E HA -0.045 4.309 4.350 0.007 0.000 0.190 95 E C -0.680 175.898 176.600 -0.038 0.000 1.040 95 E CA -0.335 56.201 56.400 0.226 0.000 0.900 95 E CB 0.250 30.239 29.700 0.481 0.000 1.054 95 E HN 0.093 nan 8.360 nan 0.000 0.462 96 Y N 0.719 120.645 120.300 -0.623 0.000 2.330 96 Y HA 0.292 4.847 4.550 0.007 0.000 0.336 96 Y C -1.174 174.055 175.900 -1.118 0.000 1.036 96 Y CA -0.960 56.527 58.100 -1.020 0.000 1.125 96 Y CB 0.483 38.337 38.460 -1.010 0.000 1.194 96 Y HN 0.013 nan 8.280 nan 0.000 0.469 97 H N 2.577 121.394 119.070 -0.421 0.000 2.947 97 H HA 0.745 5.305 4.556 0.007 0.000 0.354 97 H C -0.139 174.908 175.328 -0.469 0.000 1.085 97 H CA -0.616 55.167 56.048 -0.442 0.000 1.253 97 H CB 1.812 31.507 29.762 -0.113 0.000 1.757 97 H HN 0.901 nan 8.280 nan 0.000 0.523 98 G N 1.919 110.455 108.800 -0.440 0.000 2.347 98 G HA2 0.203 4.167 3.960 0.007 0.000 0.321 98 G HA3 0.203 4.167 3.960 0.007 0.000 0.321 98 G C -2.631 172.115 174.900 -0.258 0.000 1.412 98 G CA -1.271 43.696 45.100 -0.222 0.000 0.990 98 G HN 0.574 nan 8.290 nan 0.000 0.637 113 E N -0.986 119.255 120.200 0.067 0.000 2.505 113 E HA 0.101 4.455 4.350 0.007 0.000 0.197 113 E C 1.258 177.907 176.600 0.082 0.000 1.111 113 E CA 0.153 56.582 56.400 0.049 0.000 0.887 113 E CB -0.706 29.018 29.700 0.039 0.000 0.913 113 E HN 0.355 nan 8.360 nan 0.000 0.517 114 F N 0.414 120.347 119.950 -0.029 0.000 2.102 114 F HA -0.113 4.418 4.527 0.007 0.000 0.298 114 F C 2.092 177.843 175.800 -0.081 0.000 1.105 114 F CA 1.328 59.318 58.000 -0.017 0.000 1.239 114 F CB -0.535 38.447 39.000 -0.030 0.000 0.991 114 F HN 0.158 nan 8.300 nan 0.000 0.474 115 A N -0.458 122.364 122.820 0.003 0.000 2.093 115 A HA -0.122 4.203 4.320 0.007 0.000 0.222 115 A C 2.116 179.421 177.584 -0.465 0.000 1.162 115 A CA 2.128 54.058 52.037 -0.178 0.000 0.655 115 A CB -1.162 17.805 19.000 -0.055 0.000 0.805 115 A HN 0.482 nan 8.150 nan 0.000 0.461 116 A N -2.187 120.449 122.820 -0.307 0.000 2.141 116 A HA 0.417 4.741 4.320 0.007 0.000 0.201 116 A C 1.536 179.013 177.584 -0.179 0.000 1.344 116 A CA 0.831 52.703 52.037 -0.276 0.000 0.971 116 A CB 0.331 19.279 19.000 -0.086 0.000 1.035 116 A HN 0.394 nan 8.150 nan 0.000 0.480 117 V N -0.554 119.276 119.914 -0.140 0.000 3.647 117 V HA -0.039 4.085 4.120 0.007 0.000 0.279 117 V C 1.868 177.875 176.094 -0.145 0.000 1.314 117 V CA 0.969 63.220 62.300 -0.083 0.000 1.125 117 V CB -1.033 30.782 31.823 -0.014 0.000 0.907 117 V HN 0.669 nan 8.190 nan 0.000 0.434 118 Y N 1.392 121.402 120.300 -0.484 0.000 2.200 118 Y HA -0.234 4.320 4.550 0.007 0.000 0.290 118 Y C 2.670 178.473 175.900 -0.161 0.000 1.137 118 Y CA 2.016 59.799 58.100 -0.528 0.000 1.163 118 Y CB -0.163 37.815 38.460 -0.803 0.000 0.988 118 Y HN 0.360 nan 8.280 nan 0.000 0.518 119 H N 0.404 119.360 119.070 -0.190 0.000 2.387 119 H HA -0.098 4.462 4.556 0.007 0.000 0.299 119 H C 2.032 177.244 175.328 -0.193 0.000 1.090 119 H CA 1.666 57.573 56.048 -0.234 0.000 1.332 119 H CB -0.448 29.261 29.762 -0.088 0.000 1.386 119 H HN 0.558 nan 8.280 nan 0.000 0.516 120 E N 0.424 120.630 120.200 0.010 0.000 2.110 120 E HA -0.131 4.224 4.350 0.007 0.000 0.193 120 E C 1.830 178.453 176.600 0.039 0.000 0.988 120 E CA 0.837 57.249 56.400 0.020 0.000 0.804 120 E CB 0.180 29.896 29.700 0.027 0.000 0.745 120 E HN 0.473 nan 8.360 nan 0.000 0.458 121 E N 0.145 120.375 120.200 0.050 0.000 2.299 121 E HA -0.093 4.261 4.350 0.007 0.000 0.193 121 E C 1.867 178.597 176.600 0.217 0.000 0.998 121 E CA 0.445 56.970 56.400 0.208 0.000 0.851 121 E CB -0.035 29.859 29.700 0.323 0.000 0.795 121 E HN 0.194 nan 8.360 nan 0.000 0.492 122 M N 1.037 120.517 119.600 -0.199 0.000 2.156 122 M HA 0.008 4.492 4.480 0.007 0.000 0.264 122 M C 2.062 178.308 176.300 -0.090 0.000 1.067 122 M CA 1.583 56.609 55.300 -0.457 0.000 1.131 122 M CB -0.240 31.839 32.600 -0.869 0.000 1.368 122 M HN 0.028 nan 8.290 nan 0.000 0.416 123 A N -0.347 122.424 122.820 -0.081 0.000 2.070 123 A HA -0.140 4.184 4.320 0.007 0.000 0.220 123 A C 2.164 179.763 177.584 0.026 0.000 1.159 123 A CA 1.494 53.512 52.037 -0.031 0.000 0.656 123 A CB -0.643 18.333 19.000 -0.040 0.000 0.800 123 A HN 0.546 nan 8.150 nan 0.000 0.453 124 K N -1.328 119.117 120.400 0.076 0.000 1.980 124 K HA -0.065 4.259 4.320 0.007 0.000 0.208 124 K C 1.804 178.425 176.600 0.034 0.000 1.043 124 K CA 1.410 57.738 56.287 0.068 0.000 0.938 124 K CB -0.430 32.150 32.500 0.133 0.000 0.724 124 K HN 0.472 nan 8.250 nan 0.000 0.438 125 F N 3.087 123.027 119.950 -0.017 0.000 2.063 125 F HA -0.333 4.198 4.527 0.007 0.000 0.298 125 F C 1.746 177.548 175.800 0.004 0.000 1.109 125 F CA 1.954 59.932 58.000 -0.038 0.000 1.212 125 F CB -0.341 38.813 39.000 0.256 0.000 0.973 125 F HN 0.117 nan 8.300 nan 0.000 0.480 126 D N 0.436 120.869 120.400 0.056 0.000 2.116 126 D HA -0.252 4.392 4.640 0.007 0.000 0.193 126 D C 2.101 178.326 176.300 -0.125 0.000 0.998 126 D CA 1.710 55.683 54.000 -0.045 0.000 0.836 126 D CB -0.862 39.983 40.800 0.075 0.000 0.951 126 D HN 0.468 nan 8.370 nan 0.000 0.449 127 D N 0.438 120.793 120.400 -0.075 0.000 2.104 127 D HA -0.173 4.471 4.640 0.007 0.000 0.194 127 D C 1.988 178.247 176.300 -0.069 0.000 0.994 127 D CA 1.166 55.142 54.000 -0.040 0.000 0.830 127 D CB 0.173 40.971 40.800 -0.003 0.000 0.959 127 D HN 0.347 nan 8.370 nan 0.000 0.452 128 R N -0.095 120.282 120.500 -0.205 0.000 2.246 128 R HA 0.069 4.413 4.340 0.007 0.000 0.199 128 R C 2.233 178.416 176.300 -0.194 0.000 0.984 128 R CA 0.233 56.177 56.100 -0.259 0.000 1.015 128 R CB -0.260 29.729 30.300 -0.519 0.000 0.930 128 R HN -0.002 nan 8.270 nan 0.000 0.475 129 V N 1.563 121.349 119.914 -0.212 0.000 2.307 129 V HA -0.203 3.921 4.120 0.007 0.000 0.245 129 V C 2.187 178.195 176.094 -0.143 0.000 1.045 129 V CA 1.319 63.542 62.300 -0.128 0.000 1.024 129 V CB -0.436 31.212 31.823 -0.292 0.000 0.651 129 V HN 0.231 nan 8.190 nan 0.000 0.449 130 L N -0.511 120.573 121.223 -0.232 0.000 2.263 130 L HA -0.185 4.159 4.340 0.007 0.000 0.216 130 L C 1.869 178.411 176.870 -0.547 0.000 1.111 130 L CA 2.194 56.797 54.840 -0.395 0.000 0.773 130 L CB -0.884 40.882 42.059 -0.489 0.000 0.906 130 L HN 0.563 nan 8.230 nan 0.000 0.439 131 H N -4.323 114.708 119.070 -0.065 0.000 3.794 131 H HA 0.191 4.751 4.556 0.007 0.000 0.258 131 H C -0.188 175.118 175.328 -0.037 0.000 1.120 131 H CA -0.074 55.943 56.048 -0.052 0.000 1.166 131 H CB 0.837 30.560 29.762 -0.064 0.000 1.517 131 H HN 0.063 nan 8.280 nan 0.000 0.615 132 D N 0.759 121.197 120.400 0.064 0.000 2.472 132 D HA 0.053 4.697 4.640 0.007 0.000 0.234 132 D C 0.196 176.549 176.300 0.088 0.000 1.088 132 D CA -0.318 53.720 54.000 0.063 0.000 0.882 132 D CB 0.799 41.614 40.800 0.025 0.000 1.037 132 D HN 0.006 nan 8.370 nan 0.000 0.520 133 D N 2.654 123.094 120.400 0.066 0.000 2.170 133 D HA -0.219 4.425 4.640 0.007 0.000 0.193 133 D C 1.775 178.112 176.300 0.062 0.000 1.004 133 D CA 1.866 55.898 54.000 0.055 0.000 0.860 133 D CB 0.009 40.833 40.800 0.041 0.000 0.931 133 D HN 0.555 nan 8.370 nan 0.000 0.448 134 A N -0.606 122.265 122.820 0.084 0.000 1.929 134 A HA -0.056 4.269 4.320 0.007 0.000 0.216 134 A C 2.069 179.707 177.584 0.091 0.000 1.176 134 A CA 0.639 52.721 52.037 0.075 0.000 0.628 134 A CB -0.783 18.270 19.000 0.088 0.000 0.816 134 A HN 0.244 nan 8.150 nan 0.000 0.444 135 F N 0.784 120.738 119.950 0.006 0.000 2.084 135 F HA -0.002 4.529 4.527 0.007 0.000 0.296 135 F C 2.615 178.415 175.800 -0.001 0.000 1.111 135 F CA 1.204 59.225 58.000 0.036 0.000 1.224 135 F CB -0.417 38.569 39.000 -0.024 0.000 0.991 135 F HN 0.277 nan 8.300 nan 0.000 0.471 136 A N 0.823 123.725 122.820 0.136 0.000 1.863 136 A HA -0.329 3.996 4.320 0.007 0.000 0.218 136 A C 2.408 179.969 177.584 -0.038 0.000 1.233 136 A CA 2.794 54.847 52.037 0.027 0.000 0.655 136 A CB -1.811 17.210 19.000 0.035 0.000 0.839 136 A HN 0.584 nan 8.150 nan 0.000 0.454 137 A N -1.206 121.594 122.820 -0.033 0.000 1.971 137 A HA -0.276 4.048 4.320 0.007 0.000 0.222 137 A C 2.181 179.672 177.584 -0.155 0.000 1.182 137 A CA 2.436 54.435 52.037 -0.063 0.000 0.649 137 A CB -0.456 18.519 19.000 -0.042 0.000 0.818 137 A HN 0.606 nan 8.150 nan 0.000 0.458 138 K N -2.711 117.512 120.400 -0.295 0.000 2.166 138 K HA 0.042 4.366 4.320 0.007 0.000 0.201 138 K C 1.512 177.645 176.600 -0.779 0.000 1.052 138 K CA 1.072 57.011 56.287 -0.581 0.000 0.969 138 K CB 0.020 32.053 32.500 -0.778 0.000 0.761 138 K HN 0.647 nan 8.250 nan 0.000 0.459 139 Y N -1.564 118.581 120.300 -0.258 0.000 2.558 139 Y HA 0.175 4.729 4.550 0.007 0.000 0.273 139 Y C 2.153 178.116 175.900 0.104 0.000 1.100 139 Y CA 0.245 58.276 58.100 -0.115 0.000 1.276 139 Y CB 0.171 38.436 38.460 -0.325 0.000 1.196 139 Y HN 0.080 nan 8.280 nan 0.000 0.527 140 G N -0.466 108.403 108.800 0.115 0.000 2.448 140 G HA2 -0.194 3.770 3.960 0.007 0.000 0.218 140 G HA3 -0.194 3.770 3.960 0.007 0.000 0.218 140 G C 0.047 175.060 174.900 0.188 0.000 1.135 140 G CA 0.498 45.693 45.100 0.158 0.000 0.784 140 G HN 0.168 nan 8.290 nan 0.000 0.543 141 D N 0.548 121.014 120.400 0.110 0.000 2.374 141 D HA 0.159 4.803 4.640 0.007 0.000 0.240 141 D C 1.392 177.754 176.300 0.104 0.000 1.229 141 D CA -0.576 53.478 54.000 0.090 0.000 0.895 141 D CB 0.724 41.534 40.800 0.017 0.000 1.046 141 D HN -0.162 nan 8.370 nan 0.000 0.498 142 L N 3.727 125.033 121.223 0.139 0.000 2.201 142 L HA 0.143 4.487 4.340 0.007 0.000 0.212 142 L C 1.837 178.710 176.870 0.006 0.000 1.105 142 L CA 1.797 56.713 54.840 0.127 0.000 0.775 142 L CB -1.200 40.950 42.059 0.152 0.000 0.913 142 L HN 0.834 nan 8.230 nan 0.000 0.440 143 G N -1.128 107.634 108.800 -0.064 0.000 2.972 143 G HA2 -0.264 3.700 3.960 0.007 0.000 0.265 143 G HA3 -0.264 3.700 3.960 0.007 0.000 0.265 143 G C 0.000 174.793 174.900 -0.180 0.000 1.506 143 G CA -0.045 44.998 45.100 -0.096 0.000 1.016 143 G HN 0.028 nan 8.290 nan 0.000 0.563 144 L N 2.045 123.159 121.223 -0.182 0.000 2.423 144 L HA 0.708 5.053 4.340 0.007 0.000 0.249 144 L C 0.498 177.164 176.870 -0.340 0.000 1.276 144 L CA -0.116 54.573 54.840 -0.251 0.000 1.199 144 L CB -0.184 41.745 42.059 -0.216 0.000 1.407 144 L HN 0.451 nan 8.230 nan 0.000 0.410 145 V N 0.171 119.821 119.914 -0.439 0.000 3.160 145 V HA 0.234 4.358 4.120 0.007 0.000 0.310 145 V C 0.722 176.386 176.094 -0.717 0.000 1.181 145 V CA -0.686 61.240 62.300 -0.624 0.000 1.047 145 V CB 2.157 33.581 31.823 -0.665 0.000 1.068 145 V HN 0.359 nan 8.190 nan 0.000 0.441 146 Y N 1.628 121.462 120.300 -0.777 0.000 2.348 146 Y HA -0.190 4.364 4.550 0.007 0.000 0.285 146 Y C 2.247 177.470 175.900 -1.128 0.000 1.173 146 Y CA 1.814 59.225 58.100 -1.150 0.000 1.263 146 Y CB -0.744 36.466 38.460 -2.083 0.000 0.974 146 Y HN 0.795 nan 8.280 nan 0.000 0.547 147 G N -0.803 107.526 108.800 -0.785 0.000 2.402 147 G HA2 -0.232 3.732 3.960 0.007 0.000 0.216 147 G HA3 -0.232 3.732 3.960 0.007 0.000 0.216 147 G C 1.796 176.506 174.900 -0.316 0.000 1.162 147 G CA 1.163 45.947 45.100 -0.527 0.000 0.777 147 G HN 0.486 nan 8.290 nan 0.000 0.539 148 S N 0.668 116.159 115.700 -0.349 0.000 2.357 148 S HA -0.110 4.364 4.470 0.007 0.000 0.221 148 S C 2.209 176.726 174.600 -0.138 0.000 1.031 148 S CA 1.396 59.435 58.200 -0.269 0.000 0.982 148 S CB -0.467 62.527 63.200 -0.344 0.000 0.853 148 S HN 0.393 nan 8.310 nan 0.000 0.458 149 Q N 0.358 120.104 119.800 -0.090 0.000 2.112 149 Q HA -0.093 4.252 4.340 0.007 0.000 0.206 149 Q C 1.843 178.131 176.000 0.480 0.000 0.987 149 Q CA 1.948 57.890 55.803 0.233 0.000 0.858 149 Q CB -0.344 28.576 28.738 0.304 0.000 0.905 149 Q HN 0.642 nan 8.270 nan 0.000 0.420 150 W N 0.303 121.650 121.300 0.078 0.000 2.379 150 W HA -0.042 4.622 4.660 0.007 0.000 0.307 150 W C 1.366 177.901 176.519 0.026 0.000 1.200 150 W CA 0.943 58.335 57.345 0.079 0.000 1.297 150 W CB 0.001 29.493 29.460 0.054 0.000 1.140 150 W HN 0.086 nan 8.180 nan 0.000 0.507 151 R N -1.328 119.284 120.500 0.186 0.000 2.572 151 R HA 0.491 4.836 4.340 0.007 0.000 0.370 151 R C 0.078 176.369 176.300 -0.015 0.000 1.005 151 R CA 0.469 56.583 56.100 0.022 0.000 1.146 151 R CB 0.526 30.757 30.300 -0.116 0.000 1.390 151 R HN -0.028 nan 8.270 nan 0.000 0.553 152 A N 0.766 123.588 122.820 0.003 0.000 3.455 152 A HA 0.101 4.425 4.320 0.007 0.000 0.225 152 A C -1.185 176.336 177.584 -0.106 0.000 1.052 152 A CA -0.623 51.377 52.037 -0.063 0.000 1.005 152 A CB 0.030 18.944 19.000 -0.144 0.000 1.318 152 A HN 0.360 nan 8.150 nan 0.000 0.639 153 W N 2.023 123.231 121.300 -0.154 0.000 2.303 153 W HA 0.256 4.920 4.660 0.007 0.000 0.318 153 W C -0.695 175.762 176.519 -0.103 0.000 1.362 153 W CA 0.607 57.865 57.345 -0.145 0.000 1.234 153 W CB 0.082 29.511 29.460 -0.051 0.000 1.248 153 W HN 0.591 nan 8.180 nan 0.000 0.546 154 H N 4.175 123.121 119.070 -0.206 0.000 3.205 154 H HA 0.018 4.578 4.556 0.007 0.000 0.262 154 H C 1.082 176.417 175.328 0.012 0.000 1.333 154 H CA 0.107 56.091 56.048 -0.106 0.000 1.499 154 H CB 0.432 30.074 29.762 -0.199 0.000 1.609 154 H HN 0.233 nan 8.280 nan 0.000 0.498 155 T N 0.036 114.736 114.554 0.242 0.000 2.906 155 T HA -0.098 4.256 4.350 0.007 0.000 0.320 155 T C 1.916 176.693 174.700 0.128 0.000 1.088 155 T CA -0.123 62.106 62.100 0.216 0.000 1.120 155 T CB 1.186 70.155 68.868 0.168 0.000 1.000 155 T HN 0.637 nan 8.240 nan 0.000 0.550 156 S N 1.592 117.358 115.700 0.110 0.000 2.440 156 S HA -0.157 4.317 4.470 0.007 0.000 0.240 156 S C 1.316 175.936 174.600 0.034 0.000 1.014 156 S CA 0.919 59.154 58.200 0.059 0.000 0.980 156 S CB -0.603 62.634 63.200 0.062 0.000 0.775 156 S HN 0.806 nan 8.310 nan 0.000 0.499 157 K N 0.966 121.390 120.400 0.041 0.000 2.627 157 K HA 0.228 4.552 4.320 0.007 0.000 0.212 157 K C 1.261 177.872 176.600 0.018 0.000 1.041 157 K CA 0.337 56.639 56.287 0.026 0.000 1.205 157 K CB -0.636 31.881 32.500 0.029 0.000 0.936 157 K HN 0.568 nan 8.250 nan 0.000 0.489 158 G N 1.761 110.566 108.800 0.008 0.000 2.200 158 G HA2 -0.311 3.653 3.960 0.007 0.000 0.268 158 G HA3 -0.311 3.653 3.960 0.007 0.000 0.268 158 G C 0.220 175.138 174.900 0.030 0.000 0.986 158 G CA 0.881 45.976 45.100 -0.009 0.000 0.677 158 G HN 0.459 nan 8.290 nan 0.000 0.532 159 D N -0.808 119.629 120.400 0.061 0.000 2.469 159 D HA 0.657 5.301 4.640 0.007 0.000 0.278 159 D C 0.083 176.462 176.300 0.132 0.000 1.231 159 D CA 0.483 54.531 54.000 0.080 0.000 1.075 159 D CB 1.170 42.007 40.800 0.062 0.000 1.121 159 D HN 0.012 nan 8.370 nan 0.000 0.571 160 T N 0.290 114.910 114.554 0.110 0.000 3.071 160 T HA 0.451 4.805 4.350 0.007 0.000 0.311 160 T C -0.628 174.125 174.700 0.089 0.000 1.042 160 T CA -0.450 61.713 62.100 0.105 0.000 1.028 160 T CB 0.732 69.642 68.868 0.071 0.000 1.068 160 T HN 0.160 nan 8.240 nan 0.000 0.451 161 I N 2.855 123.499 120.570 0.124 0.000 2.354 161 I HA 0.306 4.480 4.170 0.007 0.000 0.292 161 I C -0.062 176.093 176.117 0.065 0.000 0.989 161 I CA -0.684 60.667 61.300 0.084 0.000 1.188 161 I CB 1.487 39.525 38.000 0.064 0.000 1.342 161 I HN 0.485 nan 8.210 nan 0.000 0.457 162 D N 5.922 126.340 120.400 0.031 0.000 2.470 162 D HA 0.028 4.672 4.640 0.007 0.000 0.226 162 D C 0.915 177.231 176.300 0.028 0.000 1.196 162 D CA 0.325 54.336 54.000 0.018 0.000 0.979 162 D CB 0.666 41.465 40.800 -0.001 0.000 1.059 162 D HN 0.507 nan 8.370 nan 0.000 0.515 163 Q N 2.138 121.956 119.800 0.031 0.000 2.020 163 Q HA -0.161 4.183 4.340 0.007 0.000 0.202 163 Q C 1.650 177.650 176.000 -0.001 0.000 0.982 163 Q CA 0.872 56.663 55.803 -0.018 0.000 0.838 163 Q CB 0.113 28.821 28.738 -0.050 0.000 0.899 163 Q HN 0.484 nan 8.270 nan 0.000 0.423 164 L N 0.228 121.478 121.223 0.045 0.000 2.017 164 L HA -0.057 4.287 4.340 0.007 0.000 0.208 164 L C 2.097 179.089 176.870 0.205 0.000 1.073 164 L CA 2.433 57.334 54.840 0.101 0.000 0.745 164 L CB -1.191 40.955 42.059 0.145 0.000 0.894 164 L HN 0.266 nan 8.230 nan 0.000 0.432 165 G N -1.058 107.909 108.800 0.279 0.000 2.446 165 G HA2 -0.291 3.673 3.960 0.007 0.000 0.217 165 G HA3 -0.291 3.673 3.960 0.007 0.000 0.217 165 G C 1.300 176.297 174.900 0.162 0.000 1.168 165 G CA 0.861 46.195 45.100 0.391 0.000 0.771 165 G HN 0.435 nan 8.290 nan 0.000 0.551 166 D N 0.127 120.579 120.400 0.086 0.000 2.149 166 D HA -0.097 4.547 4.640 0.007 0.000 0.198 166 D C 2.681 178.985 176.300 0.006 0.000 0.990 166 D CA 0.860 54.878 54.000 0.030 0.000 0.839 166 D CB -0.254 40.546 40.800 -0.000 0.000 0.948 166 D HN 0.254 nan 8.370 nan 0.000 0.460 167 V N 0.670 120.590 119.914 0.009 0.000 2.649 167 V HA -0.092 4.032 4.120 0.007 0.000 0.248 167 V C 2.421 178.482 176.094 -0.056 0.000 1.054 167 V CA 0.519 62.816 62.300 -0.005 0.000 1.073 167 V CB -0.120 31.726 31.823 0.039 0.000 0.699 167 V HN 0.120 nan 8.190 nan 0.000 0.463 168 I N -0.273 120.249 120.570 -0.079 0.000 2.179 168 I HA -0.190 3.984 4.170 0.007 0.000 0.242 168 I C 2.696 178.741 176.117 -0.120 0.000 1.088 168 I CA 1.354 62.556 61.300 -0.164 0.000 1.357 168 I CB -0.325 37.565 38.000 -0.183 0.000 1.051 168 I HN 0.246 nan 8.210 nan 0.000 0.409 169 E N 0.543 120.708 120.200 -0.060 0.000 2.070 169 E HA -0.258 4.097 4.350 0.007 0.000 0.197 169 E C 2.207 178.790 176.600 -0.028 0.000 1.004 169 E CA 1.334 57.710 56.400 -0.041 0.000 0.805 169 E CB -0.261 29.434 29.700 -0.007 0.000 0.744 169 E HN 0.489 nan 8.360 nan 0.000 0.451 170 Q N 0.024 119.813 119.800 -0.019 0.000 2.084 170 Q HA -0.105 4.240 4.340 0.007 0.000 0.202 170 Q C 2.521 178.515 176.000 -0.011 0.000 0.978 170 Q CA 0.746 56.557 55.803 0.014 0.000 0.844 170 Q CB -0.365 28.367 28.738 -0.009 0.000 0.898 170 Q HN 0.390 nan 8.270 nan 0.000 0.426 171 I N 0.863 121.382 120.570 -0.085 0.000 2.151 171 I HA -0.348 3.827 4.170 0.007 0.000 0.243 171 I C 2.330 178.356 176.117 -0.151 0.000 1.080 171 I CA 1.509 62.722 61.300 -0.144 0.000 1.339 171 I CB -0.224 37.628 38.000 -0.247 0.000 1.039 171 I HN 0.156 nan 8.210 nan 0.000 0.409 172 K N 0.079 120.398 120.400 -0.136 0.000 2.002 172 K HA -0.131 4.194 4.320 0.007 0.000 0.209 172 K C 2.109 178.633 176.600 -0.127 0.000 1.048 172 K CA 2.139 58.344 56.287 -0.136 0.000 0.930 172 K CB -0.343 32.086 32.500 -0.119 0.000 0.714 172 K HN 0.385 nan 8.250 nan 0.000 0.438 173 T N -0.485 114.024 114.554 -0.074 0.000 2.809 173 T HA -0.065 4.289 4.350 0.007 0.000 0.260 173 T C 0.564 175.079 174.700 -0.309 0.000 1.039 173 T CA 1.135 63.161 62.100 -0.123 0.000 1.141 173 T CB -0.151 68.753 68.868 0.061 0.000 0.869 173 T HN 0.233 nan 8.240 nan 0.000 0.437 174 H N 0.959 119.977 119.070 -0.085 0.000 2.429 174 H HA 0.288 4.848 4.556 0.007 0.000 0.237 174 H C -1.806 173.447 175.328 -0.124 0.000 1.378 174 H CA -2.090 53.919 56.048 -0.066 0.000 1.170 174 H CB 0.603 30.348 29.762 -0.028 0.000 1.671 174 H HN 0.166 nan 8.280 nan 0.000 0.541 175 P HA -0.251 nan 4.420 nan 0.000 0.218 175 P C 0.579 177.650 177.300 -0.383 0.000 1.146 175 P CA 1.451 64.330 63.100 -0.369 0.000 0.820 175 P CB 0.235 31.567 31.700 -0.613 0.000 0.778 176 Y N -0.489 119.776 120.300 -0.057 0.000 2.523 176 Y HA 0.157 4.711 4.550 0.006 0.000 0.279 176 Y C 1.674 177.552 175.900 -0.037 0.000 1.139 176 Y CA -0.306 57.745 58.100 -0.081 0.000 1.296 176 Y CB -0.853 37.569 38.460 -0.063 0.000 1.045 176 Y HN -0.108 nan 8.280 nan 0.000 0.538 177 S N 1.081 116.854 115.700 0.122 0.000 2.563 177 S HA -0.022 4.452 4.470 0.007 0.000 0.294 177 S C 1.038 175.689 174.600 0.086 0.000 1.279 177 S CA -0.454 57.802 58.200 0.094 0.000 1.069 177 S CB 0.393 63.634 63.200 0.068 0.000 0.828 177 S HN 0.461 nan 8.310 nan 0.000 0.497 178 R N 3.038 123.590 120.500 0.086 0.000 2.363 178 R HA 0.210 4.555 4.340 0.007 0.000 0.236 178 R C 0.983 177.315 176.300 0.054 0.000 0.966 178 R CA 0.158 56.315 56.100 0.096 0.000 1.100 178 R CB 0.007 30.363 30.300 0.094 0.000 1.125 178 R HN 0.430 nan 8.270 nan 0.000 0.514 179 R N 0.243 120.763 120.500 0.033 0.000 2.427 179 R HA 0.208 4.552 4.340 0.007 0.000 0.262 179 R C -0.170 176.131 176.300 0.002 0.000 0.943 179 R CA 0.028 56.128 56.100 -0.001 0.000 1.081 179 R CB 0.392 30.677 30.300 -0.026 0.000 1.166 179 R HN 0.098 nan 8.270 nan 0.000 0.534 180 L N 1.710 122.964 121.223 0.051 0.000 2.437 180 L HA 0.227 4.572 4.340 0.007 0.000 0.243 180 L C -0.345 176.565 176.870 0.066 0.000 1.346 180 L CA 0.229 55.129 54.840 0.100 0.000 1.233 180 L CB -0.171 42.007 42.059 0.199 0.000 1.436 180 L HN 0.026 nan 8.230 nan 0.000 0.416 181 I N 1.261 121.800 120.570 -0.052 0.000 2.433 181 I HA 0.394 4.568 4.170 0.007 0.000 0.292 181 I C -0.204 175.747 176.117 -0.278 0.000 1.001 181 I CA -0.540 60.654 61.300 -0.177 0.000 1.119 181 I CB 2.329 40.242 38.000 -0.145 0.000 1.289 181 I HN -0.065 nan 8.210 nan 0.000 0.438 182 V N 4.868 124.462 119.914 -0.534 0.000 2.495 182 V HA 0.425 4.549 4.120 0.007 0.000 0.298 182 V C 0.039 175.828 176.094 -0.508 0.000 1.031 182 V CA -0.422 61.514 62.300 -0.607 0.000 0.871 182 V CB 1.985 33.184 31.823 -1.041 0.000 0.988 182 V HN 0.840 nan 8.190 nan 0.000 0.432 183 S N 3.060 118.610 115.700 -0.250 0.000 2.566 183 S HA 0.786 5.260 4.470 0.007 0.000 0.298 183 S C 0.451 175.236 174.600 0.309 0.000 1.083 183 S CA 0.190 58.387 58.200 -0.006 0.000 0.978 183 S CB 2.029 65.219 63.200 -0.016 0.000 1.073 183 S HN 1.016 nan 8.310 nan 0.000 0.491 184 A N 3.136 126.263 122.820 0.511 0.000 2.470 184 A HA 0.304 4.629 4.320 0.007 0.000 0.251 184 A C -0.092 177.845 177.584 0.588 0.000 1.245 184 A CA -0.509 51.916 52.037 0.646 0.000 0.932 184 A CB 0.067 19.511 19.000 0.741 0.000 1.037 184 A HN 0.798 nan 8.150 nan 0.000 0.522 185 W N 1.859 123.408 121.300 0.416 0.000 2.288 185 W HA 0.400 5.064 4.660 0.007 0.000 0.325 185 W C -1.092 175.662 176.519 0.393 0.000 1.019 185 W CA -0.728 56.800 57.345 0.305 0.000 1.403 185 W CB 0.695 30.281 29.460 0.210 0.000 1.226 185 W HN 0.230 nan 8.180 nan 0.000 0.391 186 N N 7.296 125.891 118.700 -0.175 0.000 2.621 186 N HA 0.252 4.996 4.740 0.007 0.000 0.237 186 N C -1.886 173.450 175.510 -0.289 0.000 0.997 186 N CA -2.171 50.797 53.050 -0.136 0.000 0.918 186 N CB 1.693 39.818 38.487 -0.603 0.000 1.122 186 N HN 0.083 nan 8.380 nan 0.000 0.510 187 P HA -0.141 nan 4.420 nan 0.000 0.219 187 P C 0.855 178.120 177.300 -0.058 0.000 1.146 187 P CA 0.982 64.069 63.100 -0.022 0.000 0.808 187 P CB 0.376 32.165 31.700 0.149 0.000 0.779 188 E N -0.356 119.805 120.200 -0.065 0.000 2.268 188 E HA -0.174 4.180 4.350 0.007 0.000 0.195 188 E C 0.841 177.363 176.600 -0.130 0.000 0.995 188 E CA 1.284 57.639 56.400 -0.076 0.000 0.836 188 E CB -0.300 29.365 29.700 -0.059 0.000 0.763 188 E HN 0.166 nan 8.360 nan 0.000 0.491 189 D N -0.262 120.013 120.400 -0.208 0.000 2.455 189 D HA -0.036 4.608 4.640 0.007 0.000 0.228 189 D C 2.069 178.218 176.300 -0.252 0.000 1.070 189 D CA 1.002 54.865 54.000 -0.229 0.000 0.881 189 D CB 0.217 40.842 40.800 -0.291 0.000 1.087 189 D HN 0.247 nan 8.370 nan 0.000 0.498 190 V N -0.081 119.618 119.914 -0.360 0.000 2.490 190 V HA -0.087 4.037 4.120 0.007 0.000 0.250 190 V C -0.623 175.372 176.094 -0.166 0.000 1.061 190 V CA 1.092 63.154 62.300 -0.396 0.000 1.064 190 V CB -2.069 29.275 31.823 -0.799 0.000 0.670 190 V HN 0.001 nan 8.190 nan 0.000 0.461 191 P HA -0.097 nan 4.420 nan 0.000 0.214 191 P C 1.082 178.363 177.300 -0.030 0.000 1.163 191 P CA 2.476 65.559 63.100 -0.030 0.000 0.889 191 P CB -0.367 31.323 31.700 -0.017 0.000 0.790 192 T N -3.128 111.397 114.554 -0.049 0.000 3.390 192 T HA 0.576 4.930 4.350 0.007 0.000 0.315 192 T C -0.208 174.464 174.700 -0.046 0.000 1.799 192 T CA -0.519 61.561 62.100 -0.033 0.000 1.553 192 T CB -0.830 68.022 68.868 -0.027 0.000 1.002 192 T HN -0.021 nan 8.240 nan 0.000 0.715 193 M N 1.517 121.086 119.600 -0.053 0.000 2.386 193 M HA 0.735 5.219 4.480 0.007 0.000 0.293 193 M C 0.742 177.027 176.300 -0.025 0.000 1.120 193 M CA -0.875 54.385 55.300 -0.066 0.000 0.909 193 M CB 1.933 34.447 32.600 -0.143 0.000 1.661 193 M HN 0.192 nan 8.290 nan 0.000 0.452 194 A N 3.695 126.520 122.820 0.009 0.000 1.852 194 A HA -0.056 4.268 4.320 0.007 0.000 0.217 194 A C 0.698 178.310 177.584 0.046 0.000 1.215 194 A CA 1.616 53.701 52.037 0.080 0.000 0.641 194 A CB -0.374 18.718 19.000 0.154 0.000 0.838 194 A HN 0.746 nan 8.150 nan 0.000 0.450 195 L N 0.430 121.617 121.223 -0.061 0.000 2.353 195 L HA 0.466 4.810 4.340 0.007 0.000 0.270 195 L C -2.700 174.116 176.870 -0.089 0.000 1.003 195 L CA -2.252 52.536 54.840 -0.087 0.000 0.862 195 L CB 1.431 43.345 42.059 -0.242 0.000 1.221 195 L HN -0.044 nan 8.230 nan 0.000 0.430 196 P HA 0.037 nan 4.420 nan 0.000 0.260 196 P C -2.470 174.894 177.300 0.106 0.000 1.172 196 P CA -0.464 62.589 63.100 -0.079 0.000 0.760 196 P CB -0.205 31.527 31.700 0.053 0.000 0.773 197 P HA -0.050 nan 4.420 nan 0.000 0.260 197 P C 0.441 177.991 177.300 0.417 0.000 1.185 197 P CA 0.365 63.605 63.100 0.233 0.000 0.763 197 P CB 0.115 32.000 31.700 0.308 0.000 0.776 198 C N 1.874 121.327 119.300 0.255 0.000 2.432 198 C HA -0.087 4.377 4.460 0.007 0.000 0.280 198 C C 1.139 176.156 174.990 0.045 0.000 1.353 198 C CA 0.689 59.761 59.018 0.089 0.000 1.766 198 C CB -1.716 25.970 27.740 -0.089 0.000 1.924 198 C HN 0.652 nan 8.230 nan 0.000 0.509 199 H N 0.430 119.773 119.070 0.455 0.000 2.726 199 H HA 0.133 4.693 4.556 0.007 0.000 0.244 199 H C 1.227 176.807 175.328 0.419 0.000 1.669 199 H CA -0.282 55.941 56.048 0.292 0.000 1.293 199 H CB 0.215 30.051 29.762 0.122 0.000 1.640 199 H HN 0.209 nan 8.280 nan 0.000 0.553 200 T N 1.571 116.399 114.554 0.456 0.000 2.881 200 T HA -0.052 4.302 4.350 0.007 0.000 0.270 200 T C 0.508 175.462 174.700 0.423 0.000 1.068 200 T CA 0.734 63.125 62.100 0.485 0.000 1.131 200 T CB 0.186 69.246 68.868 0.321 0.000 0.871 200 T HN 0.387 nan 8.240 nan 0.000 0.479 201 L N 0.177 121.608 121.223 0.347 0.000 0.000 201 L HA 0.448 4.792 4.340 0.007 0.000 0.000 201 L C -2.106 174.869 176.870 0.175 0.000 0.000 201 L CA -1.179 53.770 54.840 0.181 0.000 0.000 201 L CB 1.012 43.127 42.059 0.093 0.000 0.000 201 L HN 0.285 nan 8.230 nan 0.000 0.000 202 Y N 1.646 121.913 120.300 -0.054 0.000 2.644 202 Y HA 0.803 5.358 4.550 0.007 0.000 0.338 202 Y C -1.195 174.554 175.900 -0.253 0.000 1.119 202 Y CA -0.866 57.132 58.100 -0.170 0.000 1.060 202 Y CB 1.585 39.904 38.460 -0.235 0.000 1.294 202 Y HN 0.752 nan 8.280 nan 0.000 0.472 203 Q N 1.605 121.317 119.800 -0.148 0.000 2.284 203 Q HA 0.494 4.839 4.340 0.007 0.000 0.269 203 Q C -2.261 173.649 176.000 -0.151 0.000 1.026 203 Q CA -0.563 55.137 55.803 -0.173 0.000 0.831 203 Q CB 1.824 30.529 28.738 -0.056 0.000 1.322 203 Q HN 0.701 nan 8.270 nan 0.000 0.419 204 F N 2.006 122.033 119.950 0.128 0.000 2.375 204 F HA 0.596 5.127 4.527 0.006 0.000 0.317 204 F C -0.497 175.422 175.800 0.198 0.000 1.124 204 F CA -0.408 57.682 58.000 0.149 0.000 1.050 204 F CB 0.963 40.018 39.000 0.092 0.000 1.314 204 F HN 0.548 nan 8.300 nan 0.000 0.511 205 Y N 0.172 120.623 120.300 0.253 0.000 2.376 205 Y HA 0.565 5.119 4.550 0.007 0.000 0.321 205 Y C -2.033 173.927 175.900 0.101 0.000 1.189 205 Y CA -1.045 57.137 58.100 0.138 0.000 1.069 205 Y CB 1.195 39.717 38.460 0.104 0.000 1.292 205 Y HN 0.329 nan 8.280 nan 0.000 0.430 206 V N 6.447 126.156 119.914 -0.341 0.000 2.409 206 V HA 0.440 4.564 4.120 0.007 0.000 0.291 206 V C -0.805 175.013 176.094 -0.460 0.000 1.020 206 V CA -0.754 61.353 62.300 -0.322 0.000 0.848 206 V CB 1.629 33.264 31.823 -0.313 0.000 0.990 206 V HN 0.815 nan 8.190 nan 0.000 0.430 207 N N 3.751 122.302 118.700 -0.249 0.000 2.480 207 N HA 0.324 5.068 4.740 0.007 0.000 0.289 207 N C -1.027 174.516 175.510 0.056 0.000 1.073 207 N CA -0.507 52.518 53.050 -0.042 0.000 0.885 207 N CB 1.215 39.718 38.487 0.027 0.000 1.421 207 N HN 0.986 nan 8.380 nan 0.000 0.503 208 D N 3.113 123.584 120.400 0.118 0.000 2.890 208 D HA -0.180 4.464 4.640 0.007 0.000 0.226 208 D C 0.842 177.166 176.300 0.039 0.000 1.207 208 D CA 1.561 55.613 54.000 0.087 0.000 0.764 208 D CB -1.547 39.300 40.800 0.078 0.000 0.948 208 D HN 0.945 nan 8.370 nan 0.000 0.404 209 G N 0.595 109.395 108.800 0.000 0.000 2.320 209 G HA2 -0.366 3.598 3.960 0.007 0.000 0.242 209 G HA3 -0.366 3.598 3.960 0.007 0.000 0.242 209 G C 0.246 175.141 174.900 -0.009 0.000 1.033 209 G CA 0.380 45.473 45.100 -0.012 0.000 0.620 209 G HN 0.777 nan 8.290 nan 0.000 0.517 210 K N 0.440 120.848 120.400 0.012 0.000 2.293 210 K HA 0.646 4.970 4.320 0.007 0.000 0.267 210 K C -0.374 176.255 176.600 0.047 0.000 1.010 210 K CA -0.784 55.526 56.287 0.039 0.000 0.875 210 K CB 2.250 34.794 32.500 0.073 0.000 1.106 210 K HN 0.211 nan 8.250 nan 0.000 0.450 211 L N 2.040 123.287 121.223 0.041 0.000 2.331 211 L HA 0.259 4.603 4.340 0.007 0.000 0.278 211 L C -0.619 176.348 176.870 0.162 0.000 1.106 211 L CA 0.577 55.467 54.840 0.083 0.000 0.824 211 L CB 1.126 43.204 42.059 0.032 0.000 1.142 211 L HN 0.506 nan 8.230 nan 0.000 0.443 212 S N 5.052 120.911 115.700 0.264 0.000 2.600 212 S HA 0.751 5.225 4.470 0.007 0.000 0.300 212 S C -1.138 173.650 174.600 0.313 0.000 1.087 212 S CA -0.639 57.721 58.200 0.267 0.000 0.965 212 S CB 1.804 65.154 63.200 0.250 0.000 1.089 212 S HN 0.708 nan 8.310 nan 0.000 0.496 213 L N 1.995 123.363 121.223 0.242 0.000 2.431 213 L HA 0.595 4.939 4.340 0.007 0.000 0.266 213 L C -1.205 175.741 176.870 0.127 0.000 0.978 213 L CA -0.354 54.575 54.840 0.149 0.000 0.822 213 L CB 1.908 44.033 42.059 0.110 0.000 1.310 213 L HN 0.702 nan 8.230 nan 0.000 0.409 214 Q N 4.385 124.195 119.800 0.018 0.000 2.333 214 Q HA 0.505 4.850 4.340 0.007 0.000 0.267 214 Q C -1.960 174.032 176.000 -0.014 0.000 1.012 214 Q CA -0.686 55.095 55.803 -0.037 0.000 0.824 214 Q CB 2.289 30.984 28.738 -0.072 0.000 1.290 214 Q HN 0.776 nan 8.270 nan 0.000 0.449 215 L N 4.805 125.980 121.223 -0.080 0.000 2.296 215 L HA 0.429 4.773 4.340 0.007 0.000 0.286 215 L C -1.495 175.319 176.870 -0.092 0.000 1.023 215 L CA -0.848 53.919 54.840 -0.122 0.000 0.812 215 L CB 0.977 42.818 42.059 -0.364 0.000 1.223 215 L HN 0.802 nan 8.230 nan 0.000 0.421 216 Y N 4.714 124.962 120.300 -0.087 0.000 2.367 216 Y HA 0.245 4.799 4.550 0.007 0.000 0.342 216 Y C -0.131 175.753 175.900 -0.026 0.000 0.979 216 Y CA -0.155 57.898 58.100 -0.079 0.000 1.161 216 Y CB 0.927 39.349 38.460 -0.063 0.000 1.155 216 Y HN 0.563 nan 8.280 nan 0.000 0.503 217 Q N 7.105 126.619 119.800 -0.476 0.000 2.394 217 Q HA 0.239 4.583 4.340 0.007 0.000 0.259 217 Q C 0.924 176.754 176.000 -0.283 0.000 1.021 217 Q CA -0.723 54.961 55.803 -0.198 0.000 0.805 217 Q CB 0.794 29.525 28.738 -0.011 0.000 1.226 217 Q HN 0.984 nan 8.270 nan 0.000 0.476 218 R N 1.465 121.926 120.500 -0.065 0.000 2.159 218 R HA -0.033 4.311 4.340 0.007 0.000 0.237 218 R C 0.180 176.559 176.300 0.131 0.000 1.131 218 R CA 1.171 57.309 56.100 0.063 0.000 0.982 218 R CB 0.136 30.510 30.300 0.123 0.000 0.868 218 R HN 0.301 nan 8.270 nan 0.000 0.453 219 S N -0.825 114.974 115.700 0.165 0.000 2.592 219 S HA 0.617 5.091 4.470 0.007 0.000 0.275 219 S C -1.870 172.892 174.600 0.270 0.000 1.169 219 S CA -0.280 58.077 58.200 0.262 0.000 0.958 219 S CB 1.925 65.279 63.200 0.256 0.000 1.095 219 S HN 0.468 nan 8.310 nan 0.000 0.471 220 A N 3.432 126.381 122.820 0.216 0.000 2.446 220 A HA 0.540 4.864 4.320 0.007 0.000 0.282 220 A C -1.163 176.129 177.584 -0.487 0.000 1.102 220 A CA -0.589 51.478 52.037 0.050 0.000 0.737 220 A CB 1.170 20.316 19.000 0.243 0.000 1.212 220 A HN 0.710 nan 8.150 nan 0.000 0.434 221 D N 3.337 123.618 120.400 -0.198 0.000 2.359 221 D HA 0.236 4.880 4.640 0.007 0.000 0.250 221 D C 0.904 177.221 176.300 0.028 0.000 1.264 221 D CA -0.140 53.788 54.000 -0.119 0.000 0.911 221 D CB 0.300 41.313 40.800 0.356 0.000 1.056 221 D HN 0.456 nan 8.370 nan 0.000 0.499 222 I N 3.324 123.856 120.570 -0.062 0.000 2.252 222 I HA -0.203 3.971 4.170 0.007 0.000 0.245 222 I C 1.878 178.153 176.117 0.264 0.000 1.102 222 I CA 0.614 61.940 61.300 0.043 0.000 1.385 222 I CB -0.207 37.720 38.000 -0.121 0.000 1.064 222 I HN 0.359 nan 8.210 nan 0.000 0.414 223 F N 0.643 120.693 119.950 0.167 0.000 2.060 223 F HA -0.209 4.322 4.527 0.006 0.000 0.295 223 F C 2.157 178.023 175.800 0.110 0.000 1.120 223 F CA 1.682 59.768 58.000 0.143 0.000 1.205 223 F CB -0.166 38.830 39.000 -0.005 0.000 0.986 223 F HN -0.122 nan 8.300 nan 0.000 0.470 224 L N -0.277 121.009 121.223 0.105 0.000 2.127 224 L HA 0.156 4.500 4.340 0.007 0.000 0.203 224 L C 2.571 179.449 176.870 0.013 0.000 1.080 224 L CA 1.924 56.760 54.840 -0.007 0.000 0.768 224 L CB -1.784 40.342 42.059 0.112 0.000 0.924 224 L HN 0.282 nan 8.230 nan 0.000 0.444 225 G N -1.784 107.090 108.800 0.123 0.000 2.441 225 G HA2 -0.040 3.924 3.960 0.007 0.000 0.212 225 G HA3 -0.040 3.924 3.960 0.007 0.000 0.212 225 G C 1.585 176.651 174.900 0.276 0.000 1.164 225 G CA 0.712 45.903 45.100 0.152 0.000 0.811 225 G HN 0.201 nan 8.290 nan 0.000 0.535 226 V N 2.023 122.116 119.914 0.299 0.000 2.358 226 V HA -0.084 4.041 4.120 0.007 0.000 0.246 226 V C 0.284 176.564 176.094 0.310 0.000 1.047 226 V CA 2.024 64.563 62.300 0.399 0.000 1.035 226 V CB -1.049 31.028 31.823 0.424 0.000 0.658 226 V HN 0.240 nan 8.190 nan 0.000 0.452 227 P HA -0.183 nan 4.420 nan 0.000 0.216 227 P C 1.622 178.992 177.300 0.117 0.000 1.157 227 P CA 1.706 64.770 63.100 -0.061 0.000 0.880 227 P CB -0.152 31.465 31.700 -0.140 0.000 0.791 228 F N -0.101 119.867 119.950 0.031 0.000 2.069 228 F HA -0.187 4.345 4.527 0.007 0.000 0.298 228 F C 2.092 177.961 175.800 0.115 0.000 1.113 228 F CA 1.700 59.748 58.000 0.079 0.000 1.214 228 F CB -1.676 37.394 39.000 0.115 0.000 0.978 228 F HN -0.021 nan 8.300 nan 0.000 0.474 229 N N 0.179 119.145 118.700 0.443 0.000 2.166 229 N HA -0.171 4.573 4.740 0.007 0.000 0.186 229 N C 1.880 177.527 175.510 0.228 0.000 1.019 229 N CA 1.212 54.489 53.050 0.379 0.000 0.856 229 N CB -0.263 38.548 38.487 0.541 0.000 0.993 229 N HN 0.213 nan 8.380 nan 0.000 0.426 230 I N 1.412 122.124 120.570 0.237 0.000 2.113 230 I HA -0.283 3.891 4.170 0.007 0.000 0.238 230 I C 2.589 178.534 176.117 -0.286 0.000 1.070 230 I CA 1.112 62.432 61.300 0.033 0.000 1.332 230 I CB -0.396 37.590 38.000 -0.023 0.000 1.044 230 I HN 0.152 nan 8.210 nan 0.000 0.402 231 A N 0.289 123.011 122.820 -0.164 0.000 1.883 231 A HA -0.226 4.098 4.320 0.007 0.000 0.217 231 A C 2.477 180.053 177.584 -0.013 0.000 1.186 231 A CA 2.382 54.371 52.037 -0.079 0.000 0.624 231 A CB -0.928 18.140 19.000 0.113 0.000 0.822 231 A HN 0.448 nan 8.150 nan 0.000 0.444 232 S N -0.831 114.845 115.700 -0.040 0.000 2.359 232 S HA -0.233 4.242 4.470 0.007 0.000 0.223 232 S C 1.805 176.180 174.600 -0.376 0.000 1.039 232 S CA 1.928 60.033 58.200 -0.158 0.000 1.042 232 S CB -0.742 62.365 63.200 -0.155 0.000 0.915 232 S HN 0.699 nan 8.310 nan 0.000 0.439 233 Y N 1.408 121.444 120.300 -0.439 0.000 2.457 233 Y HA 0.211 4.765 4.550 0.007 0.000 0.292 233 Y C 2.585 177.978 175.900 -0.845 0.000 1.125 233 Y CA 0.279 57.983 58.100 -0.660 0.000 1.254 233 Y CB -0.503 37.480 38.460 -0.795 0.000 1.012 233 Y HN 0.277 nan 8.280 nan 0.000 0.555 234 A N 0.047 122.373 122.820 -0.823 0.000 1.898 234 A HA -0.163 4.161 4.320 0.007 0.000 0.216 234 A C 2.097 179.718 177.584 0.062 0.000 1.181 234 A CA 1.437 53.162 52.037 -0.520 0.000 0.620 234 A CB -0.876 17.680 19.000 -0.739 0.000 0.819 234 A HN 0.403 nan 8.150 nan 0.000 0.442 235 L N -0.567 120.796 121.223 0.233 0.000 2.017 235 L HA -0.118 4.226 4.340 0.007 0.000 0.208 235 L C 2.227 179.173 176.870 0.127 0.000 1.073 235 L CA 2.114 57.164 54.840 0.349 0.000 0.745 235 L CB -0.879 41.305 42.059 0.209 0.000 0.894 235 L HN 0.336 nan 8.230 nan 0.000 0.432 236 L N -0.675 120.522 121.223 -0.044 0.000 2.043 236 L HA -0.243 4.101 4.340 0.007 0.000 0.212 236 L C 2.316 179.212 176.870 0.044 0.000 1.075 236 L CA 2.601 57.405 54.840 -0.060 0.000 0.752 236 L CB -1.184 40.731 42.059 -0.240 0.000 0.891 236 L HN 0.430 nan 8.230 nan 0.000 0.432 237 T N -1.642 112.943 114.554 0.052 0.000 2.643 237 T HA -0.204 4.150 4.350 0.007 0.000 0.264 237 T C 1.762 176.504 174.700 0.069 0.000 1.045 237 T CA 1.455 63.622 62.100 0.112 0.000 1.155 237 T CB -0.573 68.331 68.868 0.060 0.000 0.863 237 T HN 0.439 nan 8.240 nan 0.000 0.420 238 H N 1.265 120.397 119.070 0.105 0.000 2.267 238 H HA -0.082 4.478 4.556 0.006 0.000 0.291 238 H C 2.441 177.798 175.328 0.048 0.000 1.094 238 H CA 1.580 57.684 56.048 0.092 0.000 1.227 238 H CB -0.807 29.019 29.762 0.107 0.000 1.351 238 H HN 0.251 nan 8.280 nan 0.000 0.483 239 L N -0.026 121.277 121.223 0.133 0.000 2.043 239 L HA -0.190 4.154 4.340 0.007 0.000 0.212 239 L C 2.805 179.650 176.870 -0.043 0.000 1.075 239 L CA 1.020 55.841 54.840 -0.032 0.000 0.752 239 L CB -0.438 41.535 42.059 -0.142 0.000 0.891 239 L HN 0.087 nan 8.230 nan 0.000 0.432 240 V N -0.281 119.606 119.914 -0.044 0.000 2.379 240 V HA -0.224 3.900 4.120 0.007 0.000 0.245 240 V C 2.724 178.749 176.094 -0.114 0.000 1.044 240 V CA 1.557 63.768 62.300 -0.149 0.000 1.036 240 V CB -0.777 30.870 31.823 -0.294 0.000 0.664 240 V HN 0.464 nan 8.190 nan 0.000 0.453 241 A N -0.169 122.637 122.820 -0.023 0.000 1.873 241 A HA -0.353 3.971 4.320 0.007 0.000 0.218 241 A C 2.101 179.709 177.584 0.040 0.000 1.193 241 A CA 2.601 54.638 52.037 -0.000 0.000 0.629 241 A CB -0.973 18.054 19.000 0.044 0.000 0.826 241 A HN 0.724 nan 8.150 nan 0.000 0.447 242 H N 0.012 119.091 119.070 0.015 0.000 2.265 242 H HA -0.228 4.332 4.556 0.007 0.000 0.293 242 H C 2.034 177.378 175.328 0.027 0.000 1.089 242 H CA 2.466 58.552 56.048 0.063 0.000 1.244 242 H CB -0.313 29.509 29.762 0.100 0.000 1.355 242 H HN 0.664 nan 8.280 nan 0.000 0.485 243 E N -0.838 119.311 120.200 -0.086 0.000 2.153 243 E HA -0.119 4.235 4.350 0.007 0.000 0.194 243 E C 1.530 177.997 176.600 -0.222 0.000 0.988 243 E CA 1.371 57.664 56.400 -0.179 0.000 0.811 243 E CB -0.326 29.249 29.700 -0.208 0.000 0.746 243 E HN 0.550 nan 8.360 nan 0.000 0.466 244 C N 0.388 119.568 119.300 -0.199 0.000 2.626 244 C HA 0.374 4.839 4.460 0.007 0.000 0.266 244 C C 1.455 176.330 174.990 -0.193 0.000 1.317 244 C CA 0.293 59.190 59.018 -0.200 0.000 1.716 244 C CB -1.005 26.616 27.740 -0.199 0.000 1.819 244 C HN 0.711 nan 8.230 nan 0.000 0.578 245 G N 1.210 109.889 108.800 -0.203 0.000 2.246 245 G HA2 -0.244 3.720 3.960 0.007 0.000 0.273 245 G HA3 -0.244 3.720 3.960 0.007 0.000 0.273 245 G C -0.204 174.637 174.900 -0.098 0.000 1.055 245 G CA 0.108 45.102 45.100 -0.176 0.000 0.851 245 G HN 0.540 nan 8.290 nan 0.000 0.500 246 L N -1.175 120.008 121.223 -0.068 0.000 2.332 246 L HA 0.763 5.108 4.340 0.007 0.000 0.269 246 L C 0.812 177.688 176.870 0.009 0.000 1.016 246 L CA -1.187 53.626 54.840 -0.044 0.000 0.809 246 L CB 1.212 43.232 42.059 -0.065 0.000 1.280 246 L HN 0.190 nan 8.230 nan 0.000 0.447 247 E N -0.383 119.828 120.200 0.018 0.000 2.385 247 E HA 0.371 4.725 4.350 0.007 0.000 0.254 247 E C -1.248 175.377 176.600 0.042 0.000 1.228 247 E CA -0.310 56.119 56.400 0.048 0.000 0.956 247 E CB 1.522 31.251 29.700 0.048 0.000 1.116 247 E HN 0.204 nan 8.360 nan 0.000 0.507 248 V N 1.017 120.958 119.914 0.045 0.000 2.513 248 V HA 0.644 4.768 4.120 0.007 0.000 0.299 248 V C 0.468 176.584 176.094 0.037 0.000 1.035 248 V CA 0.421 62.722 62.300 0.002 0.000 0.889 248 V CB 1.332 33.083 31.823 -0.119 0.000 0.988 248 V HN 0.749 nan 8.190 nan 0.000 0.440 249 G N 4.607 113.444 108.800 0.061 0.000 3.198 249 G HA2 0.395 4.359 3.960 0.007 0.000 0.203 249 G HA3 0.395 4.359 3.960 0.007 0.000 0.203 249 G C -0.197 174.759 174.900 0.094 0.000 1.950 249 G CA -0.214 44.941 45.100 0.091 0.000 0.798 249 G HN 0.633 nan 8.290 nan 0.000 0.720 250 E N -0.743 119.528 120.200 0.118 0.000 2.235 250 E HA 0.479 4.833 4.350 0.007 0.000 0.265 250 E C -1.771 174.956 176.600 0.211 0.000 0.940 250 E CA -0.749 55.732 56.400 0.136 0.000 0.819 250 E CB 2.781 32.526 29.700 0.076 0.000 1.206 250 E HN 0.191 nan 8.360 nan 0.000 0.409 251 F N 2.089 122.092 119.950 0.089 0.000 2.427 251 F HA 0.438 4.969 4.527 0.006 0.000 0.346 251 F C -1.360 174.527 175.800 0.145 0.000 1.120 251 F CA -1.091 56.961 58.000 0.086 0.000 1.033 251 F CB 0.460 39.494 39.000 0.057 0.000 1.126 251 F HN 0.230 nan 8.300 nan 0.000 0.462 252 I N 6.131 126.439 120.570 -0.436 0.000 2.362 252 I HA 0.258 4.433 4.170 0.007 0.000 0.289 252 I C -0.594 175.042 176.117 -0.803 0.000 0.994 252 I CA -0.491 60.515 61.300 -0.490 0.000 1.158 252 I CB 1.276 39.131 38.000 -0.241 0.000 1.315 252 I HN 0.610 nan 8.210 nan 0.000 0.451 253 H N 4.498 123.086 119.070 -0.804 0.000 2.597 253 H HA 0.510 5.070 4.556 0.007 0.000 0.303 253 H C -0.749 174.263 175.328 -0.527 0.000 1.057 253 H CA -0.357 55.253 56.048 -0.730 0.000 1.261 253 H CB 0.764 30.280 29.762 -0.409 0.000 1.397 253 H HN 0.606 nan 8.280 nan 0.000 0.461 254 T N 5.640 119.981 114.554 -0.354 0.000 2.824 254 T HA 0.293 4.647 4.350 0.007 0.000 0.280 254 T C -0.877 173.435 174.700 -0.646 0.000 0.995 254 T CA -0.395 61.503 62.100 -0.337 0.000 1.009 254 T CB 0.513 69.287 68.868 -0.157 0.000 0.955 254 T HN 0.287 nan 8.240 nan 0.000 0.452 255 F N 0.550 120.344 119.950 -0.260 0.000 2.532 255 F HA 0.615 5.146 4.527 0.006 0.000 0.321 255 F C 1.168 176.724 175.800 -0.407 0.000 1.089 255 F CA -0.871 56.939 58.000 -0.316 0.000 0.926 255 F CB 1.453 40.344 39.000 -0.182 0.000 1.168 255 F HN 0.696 nan 8.300 nan 0.000 0.459 256 G N 0.024 108.702 108.800 -0.203 0.000 2.751 256 G HA2 -0.073 3.891 3.960 0.007 0.000 0.187 256 G HA3 -0.073 3.891 3.960 0.007 0.000 0.187 256 G C -0.425 174.622 174.900 0.246 0.000 1.733 256 G CA 0.011 45.112 45.100 0.003 0.000 0.898 256 G HN 0.550 nan 8.290 nan 0.000 0.408 257 D N 1.719 122.358 120.400 0.398 0.000 2.367 257 D HA 0.417 5.061 4.640 0.007 0.000 0.255 257 D C 0.133 176.590 176.300 0.262 0.000 1.300 257 D CA -0.164 54.036 54.000 0.334 0.000 0.959 257 D CB 0.337 41.291 40.800 0.258 0.000 1.064 257 D HN 0.335 nan 8.370 nan 0.000 0.509 258 A N 5.589 128.464 122.820 0.092 0.000 2.309 258 A HA 0.432 4.756 4.320 0.007 0.000 0.290 258 A C -0.158 177.364 177.584 -0.102 0.000 1.206 258 A CA -0.536 51.399 52.037 -0.170 0.000 0.850 258 A CB 0.311 19.011 19.000 -0.500 0.000 1.118 258 A HN 0.720 nan 8.150 nan 0.000 0.523 259 H N 1.552 120.538 119.070 -0.140 0.000 2.768 259 H HA 0.606 5.166 4.556 0.007 0.000 0.371 259 H C -1.914 173.336 175.328 -0.129 0.000 1.151 259 H CA -1.301 54.653 56.048 -0.157 0.000 1.165 259 H CB 0.878 30.488 29.762 -0.254 0.000 1.722 259 H HN 0.344 nan 8.280 nan 0.000 0.543 260 L N 2.943 124.184 121.223 0.030 0.000 2.276 260 L HA 0.226 4.571 4.340 0.007 0.000 0.286 260 L C -0.446 176.501 176.870 0.128 0.000 1.061 260 L CA -0.608 54.301 54.840 0.116 0.000 0.807 260 L CB -0.172 41.962 42.059 0.124 0.000 1.177 260 L HN 0.563 nan 8.230 nan 0.000 0.429 261 Y N 2.373 122.815 120.300 0.237 0.000 2.411 261 Y HA 0.026 4.580 4.550 0.007 0.000 0.333 261 Y C 1.360 177.273 175.900 0.021 0.000 1.186 261 Y CA 0.348 58.479 58.100 0.051 0.000 1.381 261 Y CB 0.979 39.307 38.460 -0.220 0.000 1.273 261 Y HN 0.357 nan 8.280 nan 0.000 0.546 262 V N 2.976 123.042 119.914 0.253 0.000 2.913 262 V HA -0.254 3.870 4.120 0.007 0.000 0.260 262 V C 1.122 177.297 176.094 0.135 0.000 1.098 262 V CA 1.971 64.420 62.300 0.249 0.000 1.121 262 V CB -0.491 31.520 31.823 0.312 0.000 0.714 262 V HN 0.897 nan 8.190 nan 0.000 0.487 263 N N -1.637 117.087 118.700 0.040 0.000 2.336 263 N HA -0.037 4.707 4.740 0.007 0.000 0.189 263 N C 1.221 176.777 175.510 0.076 0.000 1.113 263 N CA 0.650 53.710 53.050 0.017 0.000 0.858 263 N CB -0.582 37.891 38.487 -0.024 0.000 0.970 263 N HN 0.664 nan 8.380 nan 0.000 0.471 264 H N -0.370 118.730 119.070 0.050 0.000 2.551 264 H HA 0.275 4.835 4.556 0.007 0.000 0.271 264 H C 1.289 176.510 175.328 -0.178 0.000 0.984 264 H CA -0.509 55.474 56.048 -0.107 0.000 1.164 264 H CB 0.683 30.445 29.762 -0.000 0.000 1.437 264 H HN -0.010 nan 8.280 nan 0.000 0.550 265 L N 1.071 122.321 121.223 0.045 0.000 2.042 265 L HA -0.215 4.129 4.340 0.007 0.000 0.210 265 L C 1.578 178.409 176.870 -0.065 0.000 1.076 265 L CA 1.686 56.517 54.840 -0.015 0.000 0.749 265 L CB -0.523 41.535 42.059 -0.001 0.000 0.893 265 L HN 0.425 nan 8.230 nan 0.000 0.432 266 D N -0.383 119.980 120.400 -0.062 0.000 2.095 266 D HA -0.214 4.430 4.640 0.007 0.000 0.192 266 D C 2.132 178.361 176.300 -0.120 0.000 0.990 266 D CA 1.164 55.123 54.000 -0.069 0.000 0.836 266 D CB -0.141 40.634 40.800 -0.043 0.000 0.979 266 D HN 0.253 nan 8.370 nan 0.000 0.447 267 Q N 0.140 119.804 119.800 -0.228 0.000 2.156 267 Q HA -0.147 4.197 4.340 0.007 0.000 0.211 267 Q C 2.097 177.924 176.000 -0.288 0.000 0.995 267 Q CA 0.809 56.392 55.803 -0.367 0.000 0.877 267 Q CB -0.145 28.072 28.738 -0.869 0.000 0.920 267 Q HN 0.299 nan 8.270 nan 0.000 0.416 268 I N 0.044 120.439 120.570 -0.292 0.000 2.500 268 I HA -0.175 3.999 4.170 0.007 0.000 0.252 268 I C 1.361 177.488 176.117 0.017 0.000 1.142 268 I CA 1.112 62.396 61.300 -0.027 0.000 1.451 268 I CB -0.290 37.734 38.000 0.041 0.000 1.093 268 I HN 0.169 nan 8.210 nan 0.000 0.430 269 K N 0.598 120.979 120.400 -0.030 0.000 2.002 269 K HA -0.232 4.092 4.320 0.007 0.000 0.209 269 K C 1.812 178.416 176.600 0.006 0.000 1.048 269 K CA 1.291 57.569 56.287 -0.016 0.000 0.930 269 K CB -0.648 31.835 32.500 -0.029 0.000 0.714 269 K HN 0.369 nan 8.250 nan 0.000 0.438 270 E N 1.119 121.321 120.200 0.004 0.000 2.068 270 E HA -0.312 4.043 4.350 0.007 0.000 0.207 270 E C 2.249 178.879 176.600 0.051 0.000 1.032 270 E CA 2.022 58.441 56.400 0.030 0.000 0.839 270 E CB -0.031 29.691 29.700 0.036 0.000 0.758 270 E HN 0.371 nan 8.360 nan 0.000 0.457 271 Q N -0.358 119.499 119.800 0.095 0.000 2.119 271 Q HA -0.162 4.182 4.340 0.007 0.000 0.201 271 Q C 1.997 178.024 176.000 0.044 0.000 0.972 271 Q CA 0.899 56.769 55.803 0.110 0.000 0.847 271 Q CB -0.008 28.892 28.738 0.270 0.000 0.903 271 Q HN 0.255 nan 8.270 nan 0.000 0.433 272 L N 0.866 122.119 121.223 0.050 0.000 2.456 272 L HA -0.056 4.288 4.340 0.007 0.000 0.224 272 L C 1.999 178.867 176.870 -0.003 0.000 1.148 272 L CA 1.762 56.616 54.840 0.023 0.000 0.825 272 L CB -0.572 41.495 42.059 0.013 0.000 0.937 272 L HN 0.389 nan 8.230 nan 0.000 0.450 273 S N -2.584 113.110 115.700 -0.010 0.000 2.539 273 S HA 0.142 4.616 4.470 0.007 0.000 0.221 273 S C 1.100 175.682 174.600 -0.030 0.000 0.987 273 S CA -0.572 57.623 58.200 -0.009 0.000 0.929 273 S CB 0.345 63.550 63.200 0.009 0.000 0.832 273 S HN 0.134 nan 8.310 nan 0.000 0.492 274 R N 1.848 122.283 120.500 -0.107 0.000 2.861 274 R HA 0.341 4.685 4.340 0.007 0.000 0.268 274 R C -0.470 175.693 176.300 -0.228 0.000 1.027 274 R CA 0.838 56.749 56.100 -0.314 0.000 1.163 274 R CB 0.101 30.038 30.300 -0.605 0.000 1.060 274 R HN 0.185 nan 8.270 nan 0.000 0.483 275 T N 4.818 119.250 114.554 -0.203 0.000 2.864 275 T HA 0.337 4.691 4.350 0.007 0.000 0.310 275 T C -2.441 172.291 174.700 0.053 0.000 1.040 275 T CA -1.421 60.685 62.100 0.009 0.000 0.977 275 T CB 1.581 70.522 68.868 0.122 0.000 0.976 275 T HN 0.393 nan 8.240 nan 0.000 0.459 276 P HA 0.130 nan 4.420 nan 0.000 0.266 276 P C 0.225 177.606 177.300 0.135 0.000 1.193 276 P CA -0.129 63.014 63.100 0.072 0.000 0.770 276 P CB 0.723 32.464 31.700 0.069 0.000 0.836 280 P HA 0.479 nan 4.420 nan 0.000 0.272 280 P C -0.065 177.268 177.300 0.054 0.000 1.254 280 P CA 0.236 63.383 63.100 0.079 0.000 0.795 280 P CB 0.520 32.239 31.700 0.032 0.000 1.022 281 T N 0.065 114.611 114.554 -0.012 0.000 2.924 281 T HA 0.534 4.888 4.350 0.007 0.000 0.291 281 T C -0.603 174.005 174.700 -0.152 0.000 1.045 281 T CA -0.362 61.726 62.100 -0.020 0.000 1.015 281 T CB 1.050 69.913 68.868 -0.009 0.000 1.103 281 T HN 0.225 nan 8.240 nan 0.000 0.496 282 L N 2.317 123.420 121.223 -0.199 0.000 2.334 282 L HA 0.588 4.932 4.340 0.007 0.000 0.276 282 L C -0.631 176.072 176.870 -0.278 0.000 1.014 282 L CA -0.337 54.274 54.840 -0.381 0.000 0.815 282 L CB 1.646 43.315 42.059 -0.649 0.000 1.268 282 L HN 0.447 nan 8.230 nan 0.000 0.428 283 Q N 4.451 124.109 119.800 -0.237 0.000 2.309 283 Q HA 0.379 4.723 4.340 0.007 0.000 0.270 283 Q C -1.963 173.940 176.000 -0.162 0.000 1.023 283 Q CA -0.721 54.986 55.803 -0.161 0.000 0.758 283 Q CB 1.774 30.445 28.738 -0.111 0.000 1.247 283 Q HN 0.533 nan 8.270 nan 0.000 0.455 284 L N 3.326 124.442 121.223 -0.179 0.000 2.331 284 L HA 0.372 4.716 4.340 0.007 0.000 0.275 284 L C 0.332 177.080 176.870 -0.204 0.000 1.022 284 L CA -0.483 54.217 54.840 -0.234 0.000 0.812 284 L CB 1.234 43.023 42.059 -0.451 0.000 1.257 284 L HN 0.636 nan 8.230 nan 0.000 0.435 285 N N 3.933 122.510 118.700 -0.204 0.000 2.301 285 N HA -0.046 4.698 4.740 0.007 0.000 0.267 285 N C -1.902 173.619 175.510 0.020 0.000 1.304 285 N CA -0.604 52.348 53.050 -0.162 0.000 0.851 285 N CB 0.921 39.195 38.487 -0.355 0.000 1.070 285 N HN 0.319 nan 8.380 nan 0.000 0.483 286 P HA 0.032 nan 4.420 nan 0.000 0.229 286 P C -0.436 176.925 177.300 0.101 0.000 1.160 286 P CA 1.086 64.269 63.100 0.138 0.000 0.777 286 P CB 0.341 32.083 31.700 0.071 0.000 0.814 287 D N -1.586 118.796 120.400 -0.031 0.000 2.571 287 D HA 0.145 4.790 4.640 0.007 0.000 0.239 287 D C 0.248 176.396 176.300 -0.253 0.000 1.267 287 D CA 0.056 53.998 54.000 -0.096 0.000 0.823 287 D CB 0.989 41.769 40.800 -0.034 0.000 1.056 287 D HN 0.178 nan 8.370 nan 0.000 0.494 288 K N 0.135 120.314 120.400 -0.369 0.000 2.371 288 K HA 0.368 4.692 4.320 0.007 0.000 0.251 288 K C 0.109 176.424 176.600 -0.476 0.000 0.934 288 K CA -0.648 55.459 56.287 -0.299 0.000 0.798 288 K CB 2.183 34.618 32.500 -0.109 0.000 1.204 288 K HN -0.059 nan 8.250 nan 0.000 0.427 289 H N -0.512 118.674 119.070 0.193 0.000 3.457 289 H HA 0.022 4.582 4.556 0.007 0.000 0.255 289 H C -0.495 174.832 175.328 -0.001 0.000 1.082 289 H CA -0.120 55.944 56.048 0.026 0.000 1.189 289 H CB 0.747 30.419 29.762 -0.150 0.000 1.511 289 H HN 0.563 nan 8.280 nan 0.000 0.527 290 D N 2.649 123.131 120.400 0.136 0.000 2.470 290 D HA 0.037 4.681 4.640 0.007 0.000 0.226 290 D C 1.633 177.965 176.300 0.053 0.000 1.196 290 D CA -0.295 53.722 54.000 0.027 0.000 0.979 290 D CB -0.017 40.828 40.800 0.076 0.000 1.059 290 D HN 0.385 nan 8.370 nan 0.000 0.515 291 I N -0.338 120.103 120.570 -0.216 0.000 2.454 291 I HA -0.132 4.042 4.170 0.007 0.000 0.254 291 I C 1.139 177.287 176.117 0.051 0.000 1.156 291 I CA 0.660 61.742 61.300 -0.364 0.000 1.433 291 I CB -0.401 37.257 38.000 -0.570 0.000 1.082 291 I HN 0.051 nan 8.210 nan 0.000 0.432 292 F N 1.560 121.551 119.950 0.070 0.000 2.494 292 F HA -0.102 4.429 4.527 0.007 0.000 0.298 292 F C 1.460 177.393 175.800 0.222 0.000 1.106 292 F CA 0.841 58.930 58.000 0.148 0.000 1.452 292 F CB -0.965 38.098 39.000 0.106 0.000 1.085 292 F HN 0.265 nan 8.300 nan 0.000 0.569 293 D N -1.138 119.493 120.400 0.385 0.000 2.670 293 D HA 0.074 4.718 4.640 0.007 0.000 0.255 293 D C -0.623 175.931 176.300 0.423 0.000 1.286 293 D CA -0.104 54.093 54.000 0.328 0.000 0.830 293 D CB -0.262 40.669 40.800 0.218 0.000 1.065 293 D HN -0.197 nan 8.370 nan 0.000 0.486 294 F N 0.943 121.007 119.950 0.189 0.000 2.394 294 F HA 0.322 4.853 4.527 0.007 0.000 0.340 294 F C 0.960 176.860 175.800 0.168 0.000 1.105 294 F CA -1.097 56.980 58.000 0.128 0.000 1.124 294 F CB 1.224 40.273 39.000 0.082 0.000 1.145 294 F HN -0.081 nan 8.300 nan 0.000 0.505 295 D N 1.513 122.008 120.400 0.158 0.000 2.569 295 D HA 0.277 4.922 4.640 0.007 0.000 0.266 295 D C 1.163 177.499 176.300 0.059 0.000 1.164 295 D CA -0.419 53.676 54.000 0.159 0.000 1.071 295 D CB 1.025 41.911 40.800 0.143 0.000 1.183 295 D HN 0.300 nan 8.370 nan 0.000 0.613 296 M N 0.146 119.769 119.600 0.038 0.000 2.358 296 M HA -0.071 4.413 4.480 0.007 0.000 0.264 296 M C 1.336 177.610 176.300 -0.043 0.000 1.064 296 M CA 1.344 56.634 55.300 -0.017 0.000 1.093 296 M CB -0.996 31.597 32.600 -0.012 0.000 1.401 296 M HN 0.351 nan 8.290 nan 0.000 0.440 297 K N -0.873 119.491 120.400 -0.060 0.000 2.404 297 K HA 0.075 4.400 4.320 0.007 0.000 0.194 297 K C 0.825 177.330 176.600 -0.159 0.000 1.023 297 K CA 0.611 56.846 56.287 -0.087 0.000 1.094 297 K CB -0.203 32.254 32.500 -0.071 0.000 0.841 297 K HN 0.071 nan 8.250 nan 0.000 0.523 298 D N 0.644 120.895 120.400 -0.249 0.000 2.323 298 D HA 0.075 4.719 4.640 0.007 0.000 0.209 298 D C -0.096 176.046 176.300 -0.263 0.000 0.973 298 D CA 0.580 54.284 54.000 -0.494 0.000 0.874 298 D CB 0.221 40.295 40.800 -1.210 0.000 0.930 298 D HN 0.289 nan 8.370 nan 0.000 0.521 299 I N 1.313 121.834 120.570 -0.081 0.000 2.389 299 I HA 0.219 4.393 4.170 0.007 0.000 0.288 299 I C -0.184 175.921 176.117 -0.021 0.000 0.999 299 I CA -0.553 60.742 61.300 -0.009 0.000 1.129 299 I CB 1.540 39.553 38.000 0.020 0.000 1.288 299 I HN -0.429 nan 8.210 nan 0.000 0.444 300 K N 6.564 126.936 120.400 -0.047 0.000 2.443 300 K HA 0.596 4.920 4.320 0.007 0.000 0.252 300 K C -1.460 175.068 176.600 -0.120 0.000 0.933 300 K CA -1.004 55.256 56.287 -0.045 0.000 0.792 300 K CB 3.005 35.468 32.500 -0.062 0.000 1.185 300 K HN 0.284 nan 8.250 nan 0.000 0.425 301 L N 3.832 124.968 121.223 -0.143 0.000 2.282 301 L HA 0.384 4.729 4.340 0.007 0.000 0.288 301 L C -0.992 175.771 176.870 -0.179 0.000 1.033 301 L CA -0.477 54.161 54.840 -0.337 0.000 0.807 301 L CB 0.770 42.429 42.059 -0.668 0.000 1.209 301 L HN 0.539 nan 8.230 nan 0.000 0.423 302 L N 5.573 126.706 121.223 -0.149 0.000 2.307 302 L HA 0.418 4.762 4.340 0.007 0.000 0.282 302 L C 0.496 177.348 176.870 -0.029 0.000 1.051 302 L CA -0.726 54.073 54.840 -0.068 0.000 0.804 302 L CB 0.859 42.886 42.059 -0.053 0.000 1.197 302 L HN 0.820 nan 8.230 nan 0.000 0.431 303 N N 0.572 119.275 118.700 0.004 0.000 2.747 303 N HA -0.283 4.461 4.740 0.007 0.000 0.249 303 N C -0.759 174.799 175.510 0.079 0.000 1.107 303 N CA 0.280 53.346 53.050 0.026 0.000 0.707 303 N CB -1.478 37.019 38.487 0.017 0.000 1.054 303 N HN 0.477 nan 8.380 nan 0.000 0.555 304 Y N 1.873 122.129 120.300 -0.074 0.000 2.402 304 Y HA 0.347 4.901 4.550 0.006 0.000 0.333 304 Y C 0.109 175.987 175.900 -0.036 0.000 1.076 304 Y CA -0.884 57.176 58.100 -0.067 0.000 1.299 304 Y CB 0.755 39.147 38.460 -0.113 0.000 1.197 304 Y HN 0.137 nan 8.280 nan 0.000 0.517 305 D N 8.482 128.673 120.400 -0.348 0.000 2.772 305 D HA 0.269 4.913 4.640 0.007 0.000 0.326 305 D C -3.043 173.026 176.300 -0.383 0.000 1.207 305 D CA -1.764 52.050 54.000 -0.310 0.000 0.777 305 D CB 0.634 41.363 40.800 -0.119 0.000 1.169 305 D HN 0.285 nan 8.370 nan 0.000 0.506 306 P HA 0.202 nan 4.420 nan 0.000 0.276 306 P C -0.332 176.916 177.300 -0.087 0.000 1.244 306 P CA -0.375 62.498 63.100 -0.379 0.000 0.801 306 P CB 0.949 32.314 31.700 -0.559 0.000 1.006 307 Y N 1.012 121.247 120.300 -0.109 0.000 2.299 307 Y HA 0.223 4.776 4.550 0.006 0.000 0.335 307 Y C -1.248 174.630 175.900 -0.036 0.000 1.287 307 Y CA -1.749 56.321 58.100 -0.050 0.000 1.424 307 Y CB -0.665 37.793 38.460 -0.004 0.000 1.326 307 Y HN 0.331 nan 8.280 nan 0.000 0.567 308 P HA 0.173 nan 4.420 nan 0.000 0.274 308 P C -1.102 176.269 177.300 0.119 0.000 1.256 308 P CA -0.443 62.713 63.100 0.093 0.000 0.795 308 P CB 0.578 32.320 31.700 0.069 0.000 1.038 309 A N 1.626 124.507 122.820 0.101 0.000 2.531 309 A HA 0.208 4.532 4.320 0.007 0.000 0.236 309 A C 0.382 178.049 177.584 0.138 0.000 1.062 309 A CA 0.194 52.300 52.037 0.114 0.000 0.760 309 A CB -0.926 18.137 19.000 0.105 0.000 0.995 309 A HN 0.442 nan 8.150 nan 0.000 0.501 310 I N 2.025 122.705 120.570 0.184 0.000 2.378 310 I HA 0.252 4.426 4.170 0.007 0.000 0.291 310 I C -0.170 176.098 176.117 0.251 0.000 0.992 310 I CA -0.915 60.527 61.300 0.238 0.000 1.154 310 I CB 1.911 40.132 38.000 0.367 0.000 1.315 310 I HN 0.716 nan 8.210 nan 0.000 0.448 311 K N 5.697 126.198 120.400 0.169 0.000 2.412 311 K HA 0.635 4.959 4.320 0.007 0.000 0.284 311 K C -0.643 176.045 176.600 0.147 0.000 1.046 311 K CA -0.124 56.248 56.287 0.142 0.000 0.999 311 K CB 0.784 33.343 32.500 0.097 0.000 0.941 311 K HN 0.583 nan 8.250 nan 0.000 0.474 312 A N 4.077 127.001 122.820 0.175 0.000 2.381 312 A HA 0.545 4.870 4.320 0.007 0.000 0.299 312 A C -2.763 174.942 177.584 0.201 0.000 1.049 312 A CA -1.699 50.441 52.037 0.170 0.000 0.715 312 A CB 1.031 20.159 19.000 0.213 0.000 1.222 312 A HN 0.662 nan 8.150 nan 0.000 0.428 313 P HA 0.272 nan 4.420 nan 0.000 0.276 313 P C -0.298 177.183 177.300 0.302 0.000 1.264 313 P CA -0.136 63.074 63.100 0.183 0.000 0.769 313 P CB 0.877 32.641 31.700 0.107 0.000 0.840 314 V N 3.627 123.647 119.914 0.176 0.000 2.393 314 V HA 0.121 4.245 4.120 0.007 0.000 0.257 314 V C 1.110 177.179 176.094 -0.041 0.000 1.040 314 V CA -0.143 62.231 62.300 0.124 0.000 1.097 314 V CB -0.843 31.009 31.823 0.048 0.000 1.101 314 V HN 0.662 nan 8.190 nan 0.000 0.479 315 A N 6.237 128.924 122.820 -0.222 0.000 2.475 315 A HA 0.503 4.828 4.320 0.007 0.000 0.293 315 A C 0.573 177.892 177.584 -0.442 0.000 1.252 315 A CA -0.145 51.604 52.037 -0.479 0.000 0.920 315 A CB -0.519 17.939 19.000 -0.904 0.000 1.125 315 A HN 1.069 nan 8.150 nan 0.000 0.528 316 V N 0.000 119.782 119.914 -0.219 0.000 2.409 316 V HA 0.000 4.124 4.120 0.007 0.000 0.244 316 V CA 0.000 62.219 62.300 -0.136 0.000 1.235 316 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556