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 3oab_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPXXXXXXX XXXPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVA 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 0.000 176.548 176.300 0.413 0.000 1.140 1 M CA 0.000 55.496 55.300 0.327 0.000 0.988 1 M CB 0.000 32.719 32.600 0.199 0.000 1.302 2 Q N 1.757 121.700 119.800 0.238 0.000 2.020 2 Q HA 0.048 4.389 4.340 0.001 0.000 0.202 2 Q C -0.973 175.126 176.000 0.164 0.000 0.982 2 Q CA 2.462 58.382 55.803 0.196 0.000 0.838 2 Q CB -1.983 26.823 28.738 0.113 0.000 0.899 2 Q HN 0.641 nan 8.270 nan 0.000 0.423 3 P HA -0.187 nan 4.420 nan 0.000 0.216 3 P C 1.472 178.800 177.300 0.047 0.000 1.153 3 P CA 1.219 64.358 63.100 0.066 0.000 0.844 3 P CB -0.322 31.405 31.700 0.045 0.000 0.787 4 Y N 0.064 120.282 120.300 -0.136 0.000 2.114 4 Y HA -0.169 4.381 4.550 0.001 0.000 0.284 4 Y C 2.394 178.102 175.900 -0.320 0.000 1.143 4 Y CA 1.676 59.595 58.100 -0.302 0.000 1.135 4 Y CB -1.245 36.902 38.460 -0.521 0.000 0.980 4 Y HN -0.172 nan 8.280 nan 0.000 0.499 5 W N -0.144 121.178 121.300 0.036 0.000 2.392 5 W HA -0.100 4.561 4.660 0.001 0.000 0.279 5 W C 2.552 179.005 176.519 -0.111 0.000 1.225 5 W CA 1.159 58.460 57.345 -0.073 0.000 1.233 5 W CB -0.447 29.040 29.460 0.045 0.000 1.122 5 W HN 0.175 nan 8.180 nan 0.000 0.561 6 A N 0.208 123.086 122.820 0.096 0.000 1.935 6 A HA 0.132 4.453 4.320 0.001 0.000 0.214 6 A C 2.051 179.609 177.584 -0.043 0.000 1.178 6 A CA 1.489 53.548 52.037 0.038 0.000 0.640 6 A CB -1.049 17.977 19.000 0.043 0.000 0.825 6 A HN 0.135 nan 8.150 nan 0.000 0.447 7 A N -0.000 122.757 122.820 -0.105 0.000 1.969 7 A HA -0.024 4.297 4.320 0.001 0.000 0.218 7 A C 2.062 179.538 177.584 -0.180 0.000 1.169 7 A CA 1.323 53.280 52.037 -0.134 0.000 0.635 7 A CB -0.542 18.369 19.000 -0.149 0.000 0.810 7 A HN 0.483 nan 8.150 nan 0.000 0.445 8 I N -0.545 119.862 120.570 -0.271 0.000 2.142 8 I HA -0.266 3.904 4.170 0.001 0.000 0.240 8 I C 2.569 178.615 176.117 -0.117 0.000 1.078 8 I CA 1.661 62.816 61.300 -0.242 0.000 1.343 8 I CB -0.399 37.427 38.000 -0.291 0.000 1.046 8 I HN 0.430 nan 8.210 nan 0.000 0.405 9 E N 0.750 120.910 120.200 -0.067 0.000 2.058 9 E HA -0.263 4.087 4.350 0.001 0.000 0.194 9 E C 2.300 178.870 176.600 -0.051 0.000 0.997 9 E CA 1.433 57.804 56.400 -0.048 0.000 0.801 9 E CB -0.217 29.468 29.700 -0.025 0.000 0.746 9 E HN 0.524 nan 8.360 nan 0.000 0.450 10 A N 1.572 124.362 122.820 -0.051 0.000 1.940 10 A HA -0.239 4.082 4.320 0.001 0.000 0.219 10 A C 1.761 179.324 177.584 -0.035 0.000 1.176 10 A CA 1.829 53.840 52.037 -0.044 0.000 0.631 10 A CB -0.378 18.596 19.000 -0.043 0.000 0.814 10 A HN 0.122 nan 8.150 nan 0.000 0.446 11 D N -0.082 120.289 120.400 -0.049 0.000 2.117 11 D HA -0.085 4.555 4.640 0.001 0.000 0.198 11 D C 1.874 178.178 176.300 0.006 0.000 0.982 11 D CA 1.046 55.028 54.000 -0.029 0.000 0.828 11 D CB -0.291 40.469 40.800 -0.065 0.000 0.967 11 D HN 0.531 nan 8.370 nan 0.000 0.464 12 I N 0.735 121.292 120.570 -0.022 0.000 2.226 12 I HA -0.239 3.932 4.170 0.001 0.000 0.245 12 I C 2.402 178.567 176.117 0.080 0.000 1.100 12 I CA 1.069 62.371 61.300 0.004 0.000 1.374 12 I CB -0.157 37.816 38.000 -0.046 0.000 1.057 12 I HN -0.007 nan 8.210 nan 0.000 0.413 13 E N 1.416 121.640 120.200 0.041 0.000 2.107 13 E HA -0.253 4.098 4.350 0.001 0.000 0.191 13 E C 2.338 178.988 176.600 0.084 0.000 0.982 13 E CA 0.902 57.351 56.400 0.082 0.000 0.809 13 E CB -0.042 29.652 29.700 -0.011 0.000 0.756 13 E HN 0.276 nan 8.360 nan 0.000 0.459 14 R N -0.780 119.752 120.500 0.053 0.000 2.120 14 R HA -0.200 4.141 4.340 0.001 0.000 0.234 14 R C 2.127 178.501 176.300 0.124 0.000 1.123 14 R CA 1.515 57.644 56.100 0.049 0.000 0.975 14 R CB -0.453 29.866 30.300 0.032 0.000 0.866 14 R HN 0.358 nan 8.270 nan 0.000 0.446 15 Y N 0.685 121.005 120.300 0.033 0.000 2.263 15 Y HA -0.105 4.446 4.550 0.001 0.000 0.292 15 Y C 1.773 177.738 175.900 0.109 0.000 1.130 15 Y CA 1.500 59.630 58.100 0.051 0.000 1.179 15 Y CB 0.020 38.497 38.460 0.029 0.000 0.998 15 Y HN 0.029 nan 8.280 nan 0.000 0.532 16 L N 0.169 121.568 121.223 0.294 0.000 2.027 16 L HA -0.232 4.109 4.340 0.001 0.000 0.206 16 L C 2.403 179.487 176.870 0.357 0.000 1.074 16 L CA 1.649 56.674 54.840 0.308 0.000 0.745 16 L CB -0.457 41.834 42.059 0.387 0.000 0.898 16 L HN 0.096 nan 8.230 nan 0.000 0.433 17 K N -0.030 120.567 120.400 0.328 0.000 2.097 17 K HA -0.231 4.089 4.320 0.001 0.000 0.206 17 K C 2.155 178.821 176.600 0.109 0.000 1.049 17 K CA 1.285 57.681 56.287 0.182 0.000 0.933 17 K CB -0.077 32.368 32.500 -0.092 0.000 0.717 17 K HN 0.141 nan 8.250 nan 0.000 0.442 18 K N 0.671 121.089 120.400 0.030 0.000 2.097 18 K HA -0.063 4.258 4.320 0.001 0.000 0.205 18 K C 1.927 178.498 176.600 -0.048 0.000 1.050 18 K CA 1.428 57.697 56.287 -0.029 0.000 0.938 18 K CB 0.163 32.619 32.500 -0.075 0.000 0.718 18 K HN -0.060 nan 8.250 nan 0.000 0.442 19 S N 0.325 115.986 115.700 -0.064 0.000 2.395 19 S HA 0.102 4.573 4.470 0.001 0.000 0.225 19 S C 0.691 175.366 174.600 0.124 0.000 1.027 19 S CA 0.442 58.647 58.200 0.009 0.000 0.965 19 S CB 0.097 63.294 63.200 -0.005 0.000 0.812 19 S HN 0.211 nan 8.310 nan 0.000 0.482 20 I N 2.922 123.555 120.570 0.104 0.000 2.347 20 I HA 0.203 4.373 4.170 0.001 0.000 0.283 20 I C -0.717 175.467 176.117 0.112 0.000 1.058 20 I CA -0.201 61.115 61.300 0.026 0.000 1.202 20 I CB 0.961 38.968 38.000 0.011 0.000 1.386 20 I HN -0.069 nan 8.210 nan 0.000 0.475 21 T N 6.582 121.095 114.554 -0.069 0.000 2.733 21 T HA 0.452 4.803 4.350 0.001 0.000 0.294 21 T C 0.436 175.013 174.700 -0.205 0.000 0.956 21 T CA -0.411 61.625 62.100 -0.106 0.000 0.987 21 T CB 0.906 69.671 68.868 -0.171 0.000 0.920 21 T HN 0.285 nan 8.240 nan 0.000 0.470 22 I N 5.953 126.463 120.570 -0.100 0.000 2.494 22 I HA 0.216 4.387 4.170 0.001 0.000 0.289 22 I C 1.032 177.085 176.117 -0.107 0.000 1.106 22 I CA 0.069 61.330 61.300 -0.066 0.000 1.369 22 I CB -0.194 37.751 38.000 -0.091 0.000 1.410 22 I HN 0.605 nan 8.210 nan 0.000 0.523 23 R N 7.703 128.126 120.500 -0.129 0.000 2.831 23 R HA 0.664 5.005 4.340 0.001 0.000 0.266 23 R C -3.124 173.222 176.300 0.077 0.000 1.051 23 R CA -1.906 54.137 56.100 -0.095 0.000 0.943 23 R CB 1.075 31.236 30.300 -0.231 0.000 1.228 23 R HN 0.108 nan 8.270 nan 0.000 0.467 24 P HA 0.166 nan 4.420 nan 0.000 0.275 24 P C -2.330 175.111 177.300 0.235 0.000 1.227 24 P CA -1.081 62.099 63.100 0.133 0.000 0.781 24 P CB 0.313 32.054 31.700 0.069 0.000 0.906 25 P HA 0.260 nan 4.420 nan 0.000 0.292 25 P C 0.572 177.955 177.300 0.138 0.000 1.326 25 P CA -0.240 62.933 63.100 0.122 0.000 0.787 25 P CB 1.229 32.955 31.700 0.043 0.000 0.903 26 E N 1.307 121.583 120.200 0.127 0.000 2.331 26 E HA -0.141 4.210 4.350 0.001 0.000 0.199 26 E C 1.289 177.931 176.600 0.070 0.000 1.008 26 E CA 1.661 58.136 56.400 0.124 0.000 0.843 26 E CB -0.228 29.530 29.700 0.095 0.000 0.761 26 E HN 0.609 nan 8.360 nan 0.000 0.507 27 T N -1.660 112.911 114.554 0.029 0.000 2.962 27 T HA -0.066 4.285 4.350 0.001 0.000 0.270 27 T C 1.938 176.582 174.700 -0.093 0.000 1.088 27 T CA 0.641 62.741 62.100 -0.000 0.000 1.127 27 T CB -0.035 68.831 68.868 -0.003 0.000 0.883 27 T HN -0.046 nan 8.240 nan 0.000 0.493 28 V N -0.116 119.698 119.914 -0.166 0.000 2.490 28 V HA 0.200 4.321 4.120 0.001 0.000 0.238 28 V C 2.039 177.892 176.094 -0.403 0.000 1.056 28 V CA 0.748 62.832 62.300 -0.361 0.000 1.075 28 V CB -0.574 30.910 31.823 -0.565 0.000 0.746 28 V HN 0.386 nan 8.190 nan 0.000 0.479 29 F N 1.391 121.306 119.950 -0.057 0.000 2.502 29 F HA 0.093 4.621 4.527 0.001 0.000 0.298 29 F C 2.257 178.054 175.800 -0.005 0.000 1.111 29 F CA 1.009 58.980 58.000 -0.048 0.000 1.445 29 F CB -0.802 38.176 39.000 -0.037 0.000 1.081 29 F HN 0.220 nan 8.300 nan 0.000 0.558 30 G N 1.326 110.206 108.800 0.133 0.000 2.484 30 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 30 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 30 G C -0.712 174.242 174.900 0.090 0.000 1.219 30 G CA 0.701 45.894 45.100 0.155 0.000 0.791 30 G HN 0.200 nan 8.290 nan 0.000 0.550 31 P HA -0.072 nan 4.420 nan 0.000 0.218 31 P C 2.011 179.191 177.300 -0.200 0.000 1.149 31 P CA 1.043 63.731 63.100 -0.687 0.000 0.817 31 P CB -0.127 30.926 31.700 -1.079 0.000 0.785 32 M N -1.499 118.021 119.600 -0.133 0.000 2.117 32 M HA -0.216 4.264 4.480 0.001 0.000 0.262 32 M C 2.326 178.619 176.300 -0.012 0.000 1.065 32 M CA 1.792 57.034 55.300 -0.096 0.000 1.114 32 M CB -0.622 31.914 32.600 -0.107 0.000 1.361 32 M HN -0.023 nan 8.290 nan 0.000 0.408 33 H N -0.789 118.308 119.070 0.045 0.000 2.307 33 H HA -0.212 4.344 4.556 0.001 0.000 0.303 33 H C 2.132 177.580 175.328 0.200 0.000 1.073 33 H CA 2.174 58.310 56.048 0.148 0.000 1.338 33 H CB -0.634 29.265 29.762 0.229 0.000 1.389 33 H HN 0.578 nan 8.280 nan 0.000 0.503 34 H N 1.106 120.387 119.070 0.352 0.000 2.289 34 H HA -0.125 4.432 4.556 0.001 0.000 0.296 34 H C 2.506 177.930 175.328 0.160 0.000 1.091 34 H CA 1.902 58.140 56.048 0.317 0.000 1.274 34 H CB -0.196 29.799 29.762 0.388 0.000 1.364 34 H HN 0.332 nan 8.280 nan 0.000 0.490 35 L N 0.016 121.258 121.223 0.031 0.000 2.141 35 L HA -0.120 4.221 4.340 0.001 0.000 0.209 35 L C 2.775 179.531 176.870 -0.191 0.000 1.094 35 L CA 1.263 56.056 54.840 -0.078 0.000 0.763 35 L CB -0.504 41.544 42.059 -0.018 0.000 0.908 35 L HN 0.249 nan 8.230 nan 0.000 0.437 36 T N -0.170 114.210 114.554 -0.290 0.000 2.746 36 T HA -0.133 4.217 4.350 0.001 0.000 0.267 36 T C 1.252 175.690 174.700 -0.437 0.000 1.039 36 T CA 1.527 63.357 62.100 -0.450 0.000 1.142 36 T CB -0.220 68.170 68.868 -0.796 0.000 0.866 36 T HN 0.215 nan 8.240 nan 0.000 0.444 37 F N 0.149 120.027 119.950 -0.120 0.000 2.727 37 F HA 0.483 5.011 4.527 0.001 0.000 0.302 37 F C 1.976 177.684 175.800 -0.153 0.000 1.097 37 F CA -0.363 57.560 58.000 -0.128 0.000 1.330 37 F CB 0.044 38.939 39.000 -0.174 0.000 1.084 37 F HN 0.083 nan 8.300 nan 0.000 0.578 38 A N 0.289 123.040 122.820 -0.116 0.000 2.169 38 A HA 0.564 4.884 4.320 0.001 0.000 0.210 38 A C 1.379 178.894 177.584 -0.115 0.000 1.168 38 A CA 0.302 52.248 52.037 -0.151 0.000 0.813 38 A CB -0.443 18.359 19.000 -0.330 0.000 0.861 38 A HN 0.129 nan 8.150 nan 0.000 0.481 39 A N 1.738 124.475 122.820 -0.138 0.000 2.388 39 A HA 0.550 4.871 4.320 0.001 0.000 0.257 39 A C -2.129 175.333 177.584 -0.203 0.000 1.095 39 A CA -1.291 50.540 52.037 -0.343 0.000 0.791 39 A CB -0.210 18.600 19.000 -0.317 0.000 1.029 39 A HN 0.299 nan 8.150 nan 0.000 0.489 40 P HA 0.267 nan 4.420 nan 0.000 0.270 40 P C -0.070 177.278 177.300 0.080 0.000 1.223 40 P CA 0.072 63.107 63.100 -0.108 0.000 0.785 40 P CB 0.630 32.247 31.700 -0.139 0.000 0.923 41 A N 1.523 124.356 122.820 0.022 0.000 2.386 41 A HA 0.404 4.725 4.320 0.001 0.000 0.248 41 A C 0.459 177.983 177.584 -0.100 0.000 1.082 41 A CA 0.104 52.142 52.037 0.002 0.000 0.789 41 A CB -0.272 18.693 19.000 -0.060 0.000 1.025 41 A HN 0.565 nan 8.150 nan 0.000 0.490 42 T N 0.237 114.670 114.554 -0.203 0.000 2.807 42 T HA 0.493 4.843 4.350 0.001 0.000 0.279 42 T C 0.998 175.563 174.700 -0.225 0.000 0.993 42 T CA 0.104 61.989 62.100 -0.359 0.000 0.970 42 T CB 1.098 69.516 68.868 -0.750 0.000 0.950 42 T HN 1.183 nan 8.240 nan 0.000 0.441 43 A N 3.813 126.526 122.820 -0.178 0.000 2.125 43 A HA 0.216 4.537 4.320 0.001 0.000 0.219 43 A C 2.447 179.802 177.584 -0.382 0.000 1.156 43 A CA 1.724 53.657 52.037 -0.174 0.000 0.671 43 A CB -0.901 18.094 19.000 -0.007 0.000 0.794 43 A HN 1.110 nan 8.150 nan 0.000 0.459 44 A N -0.618 121.799 122.820 -0.673 0.000 1.972 44 A HA -0.067 4.254 4.320 0.001 0.000 0.219 44 A C 2.433 179.865 177.584 -0.253 0.000 1.169 44 A CA 2.002 53.657 52.037 -0.636 0.000 0.635 44 A CB -0.666 18.018 19.000 -0.527 0.000 0.810 44 A HN 0.441 nan 8.150 nan 0.000 0.446 45 S N -0.947 114.649 115.700 -0.174 0.000 2.357 45 S HA -0.105 4.366 4.470 0.001 0.000 0.221 45 S C 2.124 176.691 174.600 -0.055 0.000 1.031 45 S CA 1.661 59.811 58.200 -0.085 0.000 0.982 45 S CB -0.475 62.698 63.200 -0.044 0.000 0.853 45 S HN 0.669 nan 8.310 nan 0.000 0.458 46 T N 2.609 117.139 114.554 -0.040 0.000 2.684 46 T HA -0.087 4.264 4.350 0.001 0.000 0.267 46 T C 1.702 176.475 174.700 0.122 0.000 1.036 46 T CA 1.110 63.242 62.100 0.053 0.000 1.148 46 T CB -0.429 68.496 68.868 0.095 0.000 0.863 46 T HN 0.130 nan 8.240 nan 0.000 0.436 47 L N 0.757 122.018 121.223 0.064 0.000 2.191 47 L HA -0.016 4.324 4.340 0.001 0.000 0.212 47 L C 2.597 179.517 176.870 0.084 0.000 1.103 47 L CA 1.283 56.194 54.840 0.118 0.000 0.769 47 L CB -1.126 40.960 42.059 0.045 0.000 0.908 47 L HN 0.424 nan 8.230 nan 0.000 0.438 48 C N -1.066 118.246 119.300 0.020 0.000 2.453 48 C HA -0.133 4.328 4.460 0.001 0.000 0.277 48 C C 2.731 177.721 174.990 -0.001 0.000 1.262 48 C CA 0.735 59.752 59.018 -0.000 0.000 1.718 48 C CB -0.934 26.787 27.740 -0.031 0.000 2.031 48 C HN 0.566 nan 8.230 nan 0.000 0.480 49 L N 0.990 122.207 121.223 -0.011 0.000 2.056 49 L HA -0.055 4.285 4.340 0.001 0.000 0.207 49 L C 3.037 179.910 176.870 0.005 0.000 1.078 49 L CA 1.612 56.432 54.840 -0.032 0.000 0.749 49 L CB -0.919 41.093 42.059 -0.078 0.000 0.901 49 L HN 0.457 nan 8.230 nan 0.000 0.433 50 A N 0.174 123.039 122.820 0.075 0.000 1.902 50 A HA -0.185 4.135 4.320 0.001 0.000 0.217 50 A C 2.511 180.131 177.584 0.061 0.000 1.181 50 A CA 1.816 53.934 52.037 0.135 0.000 0.623 50 A CB -0.624 18.589 19.000 0.356 0.000 0.818 50 A HN 0.413 nan 8.150 nan 0.000 0.443 51 A N -1.276 121.570 122.820 0.043 0.000 1.930 51 A HA -0.166 4.154 4.320 0.001 0.000 0.217 51 A C 2.380 179.940 177.584 -0.040 0.000 1.175 51 A CA 1.586 53.608 52.037 -0.025 0.000 0.627 51 A CB -1.361 17.639 19.000 -0.000 0.000 0.815 51 A HN 0.797 nan 8.150 nan 0.000 0.443 52 C N 0.015 119.304 119.300 -0.019 0.000 2.429 52 C HA -0.102 4.358 4.460 0.001 0.000 0.277 52 C C 2.523 177.498 174.990 -0.026 0.000 1.262 52 C CA 1.590 60.594 59.018 -0.022 0.000 1.733 52 C CB -1.256 26.468 27.740 -0.026 0.000 2.010 52 C HN 0.688 nan 8.230 nan 0.000 0.483 53 E N -0.063 120.125 120.200 -0.021 0.000 2.208 53 E HA -0.164 4.187 4.350 0.001 0.000 0.193 53 E C 1.911 178.485 176.600 -0.044 0.000 0.988 53 E CA 0.895 57.283 56.400 -0.020 0.000 0.828 53 E CB -0.276 29.428 29.700 0.008 0.000 0.763 53 E HN 0.619 nan 8.360 nan 0.000 0.478 54 L N 1.025 122.204 121.223 -0.074 0.000 2.131 54 L HA -0.130 4.211 4.340 0.001 0.000 0.210 54 L C 2.118 178.926 176.870 -0.103 0.000 1.092 54 L CA 1.301 56.060 54.840 -0.134 0.000 0.759 54 L CB -0.046 41.869 42.059 -0.239 0.000 0.903 54 L HN 0.057 nan 8.230 nan 0.000 0.435 55 V N -3.366 116.508 119.914 -0.065 0.000 3.649 55 V HA 0.537 4.658 4.120 0.001 0.000 0.275 55 V C 1.467 177.574 176.094 0.021 0.000 1.281 55 V CA 0.432 62.737 62.300 0.008 0.000 1.143 55 V CB -0.530 31.308 31.823 0.026 0.000 0.892 55 V HN 0.545 nan 8.190 nan 0.000 0.441 56 G N -0.687 108.113 108.800 0.000 0.000 2.184 56 G HA2 -0.091 3.869 3.960 0.001 0.000 0.206 56 G HA3 -0.091 3.869 3.960 0.001 0.000 0.206 56 G C 0.564 175.463 174.900 -0.001 0.000 0.995 56 G CA -0.171 44.931 45.100 0.004 0.000 0.651 56 G HN 1.257 nan 8.290 nan 0.000 0.511 57 G N -0.323 108.474 108.800 -0.005 0.000 2.572 57 G HA2 0.454 4.415 3.960 0.001 0.000 0.261 57 G HA3 0.454 4.415 3.960 0.001 0.000 0.261 57 G C -0.474 174.417 174.900 -0.014 0.000 1.197 57 G CA 0.424 45.519 45.100 -0.009 0.000 0.870 57 G HN 0.271 nan 8.290 nan 0.000 0.548 58 D N -0.434 119.956 120.400 -0.016 0.000 2.210 58 D HA 0.099 4.740 4.640 0.001 0.000 0.249 58 D C 1.390 177.671 176.300 -0.033 0.000 1.062 58 D CA -0.606 53.382 54.000 -0.021 0.000 0.891 58 D CB 1.304 42.094 40.800 -0.017 0.000 1.186 58 D HN 0.434 nan 8.370 nan 0.000 0.432 59 R N 1.691 122.167 120.500 -0.040 0.000 2.117 59 R HA -0.182 4.158 4.340 0.001 0.000 0.243 59 R C 1.996 178.247 176.300 -0.082 0.000 1.143 59 R CA 2.107 58.169 56.100 -0.062 0.000 0.968 59 R CB -0.148 30.111 30.300 -0.068 0.000 0.863 59 R HN 0.509 nan 8.270 nan 0.000 0.444 60 S N -0.124 115.537 115.700 -0.065 0.000 2.442 60 S HA -0.169 4.302 4.470 0.001 0.000 0.236 60 S C 1.733 176.287 174.600 -0.076 0.000 1.007 60 S CA 1.011 59.167 58.200 -0.073 0.000 0.965 60 S CB -0.136 63.045 63.200 -0.031 0.000 0.773 60 S HN 0.501 nan 8.310 nan 0.000 0.504 61 Q N 0.534 120.300 119.800 -0.056 0.000 2.291 61 Q HA 0.191 4.531 4.340 0.001 0.000 0.205 61 Q C 1.895 177.858 176.000 -0.062 0.000 0.970 61 Q CA 1.179 56.954 55.803 -0.046 0.000 0.876 61 Q CB -0.197 28.524 28.738 -0.028 0.000 0.935 61 Q HN 0.811 nan 8.270 nan 0.000 0.455 62 A N -0.681 122.088 122.820 -0.086 0.000 2.469 62 A HA 0.116 4.437 4.320 0.001 0.000 0.245 62 A C 1.504 178.995 177.584 -0.155 0.000 1.221 62 A CA -0.204 51.778 52.037 -0.092 0.000 0.946 62 A CB 0.079 19.039 19.000 -0.066 0.000 1.049 62 A HN 0.224 nan 8.150 nan 0.000 0.529 63 M N 0.674 120.131 119.600 -0.239 0.000 2.108 63 M HA -0.072 4.408 4.480 0.001 0.000 0.261 63 M C 2.065 178.056 176.300 -0.516 0.000 1.066 63 M CA 2.100 57.135 55.300 -0.441 0.000 1.107 63 M CB -0.507 31.709 32.600 -0.641 0.000 1.356 63 M HN 0.405 nan 8.290 nan 0.000 0.406 64 A N -0.462 122.139 122.820 -0.367 0.000 1.933 64 A HA 0.038 4.359 4.320 0.001 0.000 0.218 64 A C 2.342 179.870 177.584 -0.094 0.000 1.175 64 A CA 2.027 53.968 52.037 -0.160 0.000 0.628 64 A CB -1.362 17.628 19.000 -0.017 0.000 0.814 64 A HN 0.647 nan 8.150 nan 0.000 0.444 65 A N -0.288 122.477 122.820 -0.090 0.000 1.929 65 A HA 0.253 4.573 4.320 0.001 0.000 0.216 65 A C 2.473 180.019 177.584 -0.063 0.000 1.176 65 A CA 1.766 53.770 52.037 -0.055 0.000 0.628 65 A CB -0.905 18.074 19.000 -0.035 0.000 0.816 65 A HN 1.002 nan 8.150 nan 0.000 0.444 66 A N -0.056 122.710 122.820 -0.090 0.000 1.933 66 A HA 0.165 4.486 4.320 0.001 0.000 0.218 66 A C 2.464 180.029 177.584 -0.031 0.000 1.175 66 A CA 2.037 54.031 52.037 -0.073 0.000 0.628 66 A CB -0.885 18.053 19.000 -0.104 0.000 0.814 66 A HN 0.969 nan 8.150 nan 0.000 0.444 67 A N -0.208 122.591 122.820 -0.034 0.000 1.897 67 A HA 0.245 4.566 4.320 0.001 0.000 0.215 67 A C 2.512 180.115 177.584 0.032 0.000 1.181 67 A CA 1.838 53.916 52.037 0.068 0.000 0.620 67 A CB -1.040 18.067 19.000 0.179 0.000 0.821 67 A HN 1.033 nan 8.150 nan 0.000 0.443 68 A N 0.270 123.063 122.820 -0.046 0.000 1.908 68 A HA -0.149 4.172 4.320 0.001 0.000 0.218 68 A C 2.107 179.611 177.584 -0.135 0.000 1.181 68 A CA 1.666 53.615 52.037 -0.146 0.000 0.627 68 A CB -0.698 18.188 19.000 -0.190 0.000 0.818 68 A HN 0.519 nan 8.150 nan 0.000 0.445 69 I N -1.374 119.153 120.570 -0.072 0.000 2.226 69 I HA -0.278 3.893 4.170 0.001 0.000 0.245 69 I C 2.539 178.638 176.117 -0.029 0.000 1.100 69 I CA 1.922 63.190 61.300 -0.054 0.000 1.374 69 I CB -0.571 37.400 38.000 -0.047 0.000 1.057 69 I HN 0.587 nan 8.210 nan 0.000 0.413 70 H N 1.389 120.431 119.070 -0.047 0.000 2.389 70 H HA -0.096 4.460 4.556 0.001 0.000 0.299 70 H C 2.091 177.425 175.328 0.010 0.000 1.081 70 H CA 1.624 57.669 56.048 -0.005 0.000 1.345 70 H CB -0.143 29.603 29.762 -0.028 0.000 1.393 70 H HN 0.193 nan 8.280 nan 0.000 0.520 71 L N -0.685 120.406 121.223 -0.221 0.000 2.093 71 L HA -0.124 4.217 4.340 0.001 0.000 0.208 71 L C 2.475 179.193 176.870 -0.254 0.000 1.085 71 L CA 0.854 55.540 54.840 -0.257 0.000 0.755 71 L CB -0.266 41.722 42.059 -0.118 0.000 0.904 71 L HN 0.205 nan 8.230 nan 0.000 0.435 72 V N -0.639 119.154 119.914 -0.201 0.000 2.427 72 V HA -0.296 3.825 4.120 0.001 0.000 0.248 72 V C 2.446 178.456 176.094 -0.140 0.000 1.051 72 V CA 1.998 64.199 62.300 -0.164 0.000 1.048 72 V CB -0.653 31.095 31.823 -0.125 0.000 0.666 72 V HN 0.557 nan 8.190 nan 0.000 0.456 73 H N 1.015 119.958 119.070 -0.213 0.000 2.321 73 H HA -0.088 4.468 4.556 0.001 0.000 0.300 73 H C 2.106 177.324 175.328 -0.183 0.000 1.087 73 H CA 2.090 58.034 56.048 -0.172 0.000 1.319 73 H CB -0.270 29.391 29.762 -0.168 0.000 1.379 73 H HN 0.314 nan 8.280 nan 0.000 0.501 74 A N 1.154 123.614 122.820 -0.601 0.000 1.902 74 A HA -0.050 4.271 4.320 0.001 0.000 0.217 74 A C 2.662 180.049 177.584 -0.327 0.000 1.181 74 A CA 1.797 53.520 52.037 -0.522 0.000 0.623 74 A CB -1.440 17.253 19.000 -0.512 0.000 0.818 74 A HN 0.670 nan 8.150 nan 0.000 0.443 75 A N -0.101 122.525 122.820 -0.322 0.000 1.902 75 A HA 0.128 4.449 4.320 0.001 0.000 0.217 75 A C 2.511 179.861 177.584 -0.389 0.000 1.181 75 A CA 2.197 54.014 52.037 -0.367 0.000 0.623 75 A CB -1.036 17.763 19.000 -0.335 0.000 0.818 75 A HN 1.080 nan 8.150 nan 0.000 0.443 76 A N -1.584 121.085 122.820 -0.252 0.000 1.902 76 A HA -0.115 4.206 4.320 0.001 0.000 0.217 76 A C 2.144 179.694 177.584 -0.056 0.000 1.181 76 A CA 1.695 53.651 52.037 -0.136 0.000 0.623 76 A CB -0.825 18.122 19.000 -0.088 0.000 0.818 76 A HN 0.711 nan 8.150 nan 0.000 0.443 77 Y N 0.644 120.799 120.300 -0.242 0.000 2.114 77 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 77 Y C 2.432 178.334 175.900 0.003 0.000 1.143 77 Y CA 2.076 60.094 58.100 -0.136 0.000 1.135 77 Y CB -0.442 37.807 38.460 -0.351 0.000 0.980 77 Y HN 0.067 nan 8.280 nan 0.000 0.499 78 V N 0.195 120.094 119.914 -0.026 0.000 2.287 78 V HA -0.388 3.733 4.120 0.001 0.000 0.248 78 V C 2.165 178.307 176.094 0.080 0.000 1.053 78 V CA 2.549 64.824 62.300 -0.041 0.000 1.027 78 V CB -0.901 30.885 31.823 -0.061 0.000 0.646 78 V HN 0.560 nan 8.190 nan 0.000 0.447 79 H N 0.083 119.138 119.070 -0.026 0.000 2.423 79 H HA -0.146 4.410 4.556 0.001 0.000 0.297 79 H C 2.327 177.639 175.328 -0.025 0.000 1.075 79 H CA 1.263 57.300 56.048 -0.019 0.000 1.342 79 H CB 0.211 29.961 29.762 -0.021 0.000 1.395 79 H HN 0.689 nan 8.280 nan 0.000 0.530 80 E N 0.649 120.898 120.200 0.081 0.000 2.427 80 E HA -0.116 4.235 4.350 0.001 0.000 0.196 80 E C 0.326 176.801 176.600 -0.207 0.000 1.028 80 E CA 0.707 57.075 56.400 -0.053 0.000 0.864 80 E CB 0.055 29.701 29.700 -0.091 0.000 0.813 80 E HN 0.567 nan 8.360 nan 0.000 0.514 81 H N 0.702 119.707 119.070 -0.110 0.000 2.577 81 H HA 0.317 4.874 4.556 0.001 0.000 0.306 81 H C -1.078 174.300 175.328 0.082 0.000 1.109 81 H CA -0.275 55.736 56.048 -0.063 0.000 1.063 81 H CB 0.136 29.784 29.762 -0.189 0.000 1.535 81 H HN 0.152 nan 8.280 nan 0.000 0.532 82 L N -3.063 118.221 121.223 0.102 0.000 2.614 82 L HA 0.558 4.899 4.340 0.001 0.000 0.264 82 L C -2.628 174.261 176.870 0.032 0.000 0.940 82 L CA -2.141 52.765 54.840 0.110 0.000 0.903 82 L CB 0.689 42.824 42.059 0.127 0.000 1.306 82 L HN -0.190 nan 8.230 nan 0.000 0.410 95 A N 1.130 123.911 122.820 -0.065 0.000 1.957 95 A HA -0.158 4.162 4.320 0.001 0.000 0.224 95 A C 1.266 178.793 177.584 -0.096 0.000 1.287 95 A CA 2.201 54.202 52.037 -0.060 0.000 0.682 95 A CB -0.506 18.478 19.000 -0.026 0.000 0.833 95 A HN 0.507 nan 8.150 nan 0.000 0.482 96 I N -4.631 115.819 120.570 -0.200 0.000 3.911 96 I HA 0.270 4.441 4.170 0.001 0.000 0.262 96 I C -0.385 175.558 176.117 -0.289 0.000 1.097 96 I CA -1.037 60.147 61.300 -0.194 0.000 1.318 96 I CB 0.370 38.298 38.000 -0.119 0.000 1.350 96 I HN -0.030 nan 8.210 nan 0.000 0.439 97 Q N 1.663 121.344 119.800 -0.199 0.000 2.296 97 Q HA 0.387 4.727 4.340 0.001 0.000 0.257 97 Q C -1.386 174.577 176.000 -0.063 0.000 0.942 97 Q CA 0.060 55.792 55.803 -0.118 0.000 0.939 97 Q CB 1.091 29.812 28.738 -0.029 0.000 1.198 97 Q HN 0.503 nan 8.270 nan 0.000 0.429 98 H N 0.930 120.015 119.070 0.026 0.000 2.529 98 H HA 0.131 4.688 4.556 0.001 0.000 0.348 98 H C 0.742 176.057 175.328 -0.021 0.000 1.079 98 H CA -0.582 55.489 56.048 0.038 0.000 1.198 98 H CB 2.152 31.962 29.762 0.079 0.000 1.521 98 H HN 0.522 nan 8.280 nan 0.000 0.514 99 K N 2.725 123.150 120.400 0.042 0.000 2.127 99 K HA -0.147 4.174 4.320 0.001 0.000 0.208 99 K C -0.540 175.836 176.600 -0.373 0.000 1.047 99 K CA 1.620 57.755 56.287 -0.253 0.000 0.927 99 K CB 0.211 32.411 32.500 -0.499 0.000 0.716 99 K HN 0.444 nan 8.250 nan 0.000 0.450 100 Y N -0.356 119.947 120.300 0.005 0.000 2.429 100 Y HA 0.418 4.969 4.550 0.001 0.000 0.342 100 Y C 0.719 176.654 175.900 0.059 0.000 1.004 100 Y CA -0.869 57.238 58.100 0.012 0.000 1.075 100 Y CB 1.777 40.234 38.460 -0.005 0.000 1.214 100 Y HN 0.018 nan 8.280 nan 0.000 0.455 101 G N 2.427 111.349 108.800 0.203 0.000 2.594 101 G HA2 0.192 4.153 3.960 0.001 0.000 0.243 101 G HA3 0.192 4.153 3.960 0.001 0.000 0.243 101 G C -1.820 173.162 174.900 0.137 0.000 1.229 101 G CA -1.039 44.145 45.100 0.141 0.000 0.843 101 G HN 0.466 nan 8.290 nan 0.000 0.578 102 P HA -0.224 nan 4.420 nan 0.000 0.216 102 P C 1.701 179.040 177.300 0.065 0.000 1.154 102 P CA 1.758 64.919 63.100 0.101 0.000 0.865 102 P CB 0.064 31.806 31.700 0.071 0.000 0.789 103 N N -0.643 118.086 118.700 0.048 0.000 2.166 103 N HA -0.109 4.632 4.740 0.001 0.000 0.186 103 N C 1.460 176.983 175.510 0.021 0.000 1.019 103 N CA 1.395 54.460 53.050 0.025 0.000 0.856 103 N CB -1.634 36.862 38.487 0.016 0.000 0.993 103 N HN 0.052 nan 8.380 nan 0.000 0.426 104 V N 0.873 120.807 119.914 0.033 0.000 2.548 104 V HA -0.084 4.037 4.120 0.001 0.000 0.249 104 V C 2.267 178.352 176.094 -0.015 0.000 1.055 104 V CA 1.407 63.704 62.300 -0.004 0.000 1.065 104 V CB -0.555 31.274 31.823 0.010 0.000 0.681 104 V HN 0.321 nan 8.190 nan 0.000 0.462 105 E N -0.095 120.130 120.200 0.041 0.000 2.072 105 E HA -0.218 4.133 4.350 0.001 0.000 0.191 105 E C 2.150 178.810 176.600 0.101 0.000 0.985 105 E CA 1.296 57.725 56.400 0.050 0.000 0.801 105 E CB -0.167 29.581 29.700 0.080 0.000 0.750 105 E HN 0.452 nan 8.360 nan 0.000 0.452 106 L N 1.180 122.466 121.223 0.105 0.000 2.017 106 L HA -0.175 4.166 4.340 0.001 0.000 0.208 106 L C 2.088 179.066 176.870 0.180 0.000 1.073 106 L CA 1.538 56.460 54.840 0.136 0.000 0.745 106 L CB -0.299 41.726 42.059 -0.058 0.000 0.894 106 L HN 0.090 nan 8.230 nan 0.000 0.432 107 L N -1.035 120.221 121.223 0.055 0.000 2.017 107 L HA -0.204 4.137 4.340 0.001 0.000 0.208 107 L C 2.381 179.250 176.870 -0.001 0.000 1.073 107 L CA 1.827 56.678 54.840 0.019 0.000 0.745 107 L CB -1.210 40.835 42.059 -0.024 0.000 0.894 107 L HN 0.296 nan 8.230 nan 0.000 0.432 108 T N -0.284 114.247 114.554 -0.038 0.000 2.833 108 T HA -0.128 4.223 4.350 0.001 0.000 0.269 108 T C 1.830 176.478 174.700 -0.087 0.000 1.054 108 T CA 1.237 63.280 62.100 -0.095 0.000 1.135 108 T CB -0.510 68.271 68.868 -0.145 0.000 0.869 108 T HN 0.577 nan 8.240 nan 0.000 0.466 109 G N 1.486 110.257 108.800 -0.048 0.000 2.422 109 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 109 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 109 G C 1.235 176.067 174.900 -0.113 0.000 1.146 109 G CA 0.667 45.634 45.100 -0.222 0.000 0.769 109 G HN 0.386 nan 8.290 nan 0.000 0.547 110 D N 0.318 120.739 120.400 0.035 0.000 2.348 110 D HA 0.017 4.658 4.640 0.001 0.000 0.216 110 D C 2.435 178.742 176.300 0.011 0.000 0.970 110 D CA 0.921 54.948 54.000 0.046 0.000 0.889 110 D CB -0.048 40.794 40.800 0.069 0.000 0.912 110 D HN 0.366 nan 8.370 nan 0.000 0.524 111 G N 0.004 108.789 108.800 -0.026 0.000 2.656 111 G HA2 -0.001 3.959 3.960 0.001 0.000 0.211 111 G HA3 -0.001 3.959 3.960 0.001 0.000 0.211 111 G C 1.695 176.592 174.900 -0.005 0.000 1.137 111 G CA -0.193 44.891 45.100 -0.027 0.000 0.802 111 G HN 0.196 nan 8.290 nan 0.000 0.527 112 I N 0.688 121.227 120.570 -0.052 0.000 2.252 112 I HA -0.135 4.036 4.170 0.001 0.000 0.245 112 I C 2.727 178.829 176.117 -0.026 0.000 1.102 112 I CA 0.495 61.768 61.300 -0.046 0.000 1.385 112 I CB -0.042 37.877 38.000 -0.135 0.000 1.064 112 I HN 0.001 nan 8.210 nan 0.000 0.414 113 V N 1.958 121.831 119.914 -0.067 0.000 2.255 113 V HA -0.169 3.952 4.120 0.001 0.000 0.247 113 V C -0.362 175.673 176.094 -0.099 0.000 1.051 113 V CA 2.136 64.366 62.300 -0.116 0.000 1.018 113 V CB -2.150 29.651 31.823 -0.037 0.000 0.641 113 V HN 0.347 nan 8.190 nan 0.000 0.445 114 P HA -0.188 nan 4.420 nan 0.000 0.220 114 P C 1.703 179.077 177.300 0.123 0.000 1.148 114 P CA 1.473 64.681 63.100 0.181 0.000 0.803 114 P CB -0.169 31.635 31.700 0.173 0.000 0.782 115 F N 1.271 121.201 119.950 -0.034 0.000 2.293 115 F HA 0.017 4.545 4.527 0.001 0.000 0.300 115 F C 2.262 178.021 175.800 -0.069 0.000 1.086 115 F CA 1.385 59.371 58.000 -0.023 0.000 1.375 115 F CB -0.554 38.432 39.000 -0.023 0.000 1.045 115 F HN -0.105 nan 8.300 nan 0.000 0.516 116 G N -0.033 108.630 108.800 -0.229 0.000 2.421 116 G HA2 -0.272 3.688 3.960 0.001 0.000 0.216 116 G HA3 -0.272 3.688 3.960 0.001 0.000 0.216 116 G C 1.406 176.080 174.900 -0.376 0.000 1.171 116 G CA 0.822 45.690 45.100 -0.387 0.000 0.775 116 G HN 0.334 nan 8.290 nan 0.000 0.543 117 F N 0.932 120.836 119.950 -0.076 0.000 2.234 117 F HA 0.098 4.626 4.527 0.001 0.000 0.299 117 F C 2.476 178.221 175.800 -0.092 0.000 1.087 117 F CA 0.873 58.835 58.000 -0.064 0.000 1.340 117 F CB -0.490 38.491 39.000 -0.031 0.000 1.031 117 F HN 0.247 nan 8.300 nan 0.000 0.500 118 E N 0.584 120.788 120.200 0.007 0.000 2.051 118 E HA -0.187 4.163 4.350 0.001 0.000 0.192 118 E C 2.312 178.814 176.600 -0.163 0.000 0.991 118 E CA 0.968 57.324 56.400 -0.072 0.000 0.799 118 E CB -0.237 29.391 29.700 -0.120 0.000 0.748 118 E HN 0.358 nan 8.360 nan 0.000 0.449 119 L N 0.547 121.571 121.223 -0.332 0.000 2.042 119 L HA -0.236 4.104 4.340 0.001 0.000 0.210 119 L C 2.598 179.431 176.870 -0.061 0.000 1.076 119 L CA 0.939 55.634 54.840 -0.241 0.000 0.749 119 L CB -0.285 41.619 42.059 -0.258 0.000 0.893 119 L HN 0.255 nan 8.230 nan 0.000 0.432 120 L N -0.883 120.323 121.223 -0.028 0.000 2.005 120 L HA -0.191 4.150 4.340 0.001 0.000 0.207 120 L C 2.835 179.724 176.870 0.032 0.000 1.072 120 L CA 1.294 56.151 54.840 0.027 0.000 0.744 120 L CB -0.623 41.484 42.059 0.079 0.000 0.895 120 L HN 0.224 nan 8.230 nan 0.000 0.433 121 A N 0.011 122.855 122.820 0.040 0.000 1.908 121 A HA -0.191 4.130 4.320 0.001 0.000 0.218 121 A C 2.220 179.813 177.584 0.016 0.000 1.181 121 A CA 1.880 53.933 52.037 0.028 0.000 0.627 121 A CB -1.357 17.661 19.000 0.030 0.000 0.818 121 A HN 0.480 nan 8.150 nan 0.000 0.445 122 G N -0.660 108.143 108.800 0.005 0.000 2.776 122 G HA2 0.088 4.049 3.960 0.001 0.000 0.209 122 G HA3 0.088 4.049 3.960 0.001 0.000 0.209 122 G C 1.370 176.280 174.900 0.017 0.000 1.145 122 G CA 1.177 46.280 45.100 0.005 0.000 0.791 122 G HN 0.850 nan 8.290 nan 0.000 0.530 123 S N -0.607 115.108 115.700 0.024 0.000 2.556 123 S HA 0.232 4.703 4.470 0.001 0.000 0.216 123 S C 0.588 175.203 174.600 0.025 0.000 0.970 123 S CA -0.360 57.862 58.200 0.037 0.000 0.912 123 S CB 0.435 63.662 63.200 0.045 0.000 0.790 123 S HN -0.072 nan 8.310 nan 0.000 0.504 124 V N 3.738 123.663 119.914 0.019 0.000 2.425 124 V HA 0.119 4.240 4.120 0.001 0.000 0.276 124 V C 0.275 176.377 176.094 0.014 0.000 1.017 124 V CA 0.029 62.338 62.300 0.014 0.000 1.062 124 V CB 0.253 32.084 31.823 0.012 0.000 0.997 124 V HN 0.449 nan 8.190 nan 0.000 0.476 125 D N 8.846 129.254 120.400 0.013 0.000 2.316 125 D HA 0.190 4.831 4.640 0.001 0.000 0.245 125 D C -1.224 175.082 176.300 0.009 0.000 1.171 125 D CA -1.823 52.184 54.000 0.012 0.000 0.856 125 D CB 2.127 42.934 40.800 0.012 0.000 1.090 125 D HN 0.285 nan 8.370 nan 0.000 0.476 126 P HA -0.108 nan 4.420 nan 0.000 0.223 126 P C 0.781 178.084 177.300 0.007 0.000 1.144 126 P CA 0.546 63.650 63.100 0.007 0.000 0.783 126 P CB 0.251 31.956 31.700 0.007 0.000 0.771 127 A N -0.785 122.039 122.820 0.007 0.000 2.218 127 A HA 0.054 4.375 4.320 0.001 0.000 0.209 127 A C 1.134 178.721 177.584 0.006 0.000 1.168 127 A CA 0.236 52.277 52.037 0.006 0.000 0.804 127 A CB -0.267 18.736 19.000 0.006 0.000 0.834 127 A HN -0.005 nan 8.150 nan 0.000 0.482 128 R N 0.489 120.993 120.500 0.006 0.000 2.265 128 R HA 0.255 4.596 4.340 0.001 0.000 0.328 128 R C 0.829 177.132 176.300 0.005 0.000 0.969 128 R CA 0.506 56.609 56.100 0.005 0.000 0.832 128 R CB 0.705 31.008 30.300 0.006 0.000 1.139 128 R HN 0.400 nan 8.270 nan 0.000 0.457 129 T N -2.325 112.232 114.554 0.005 0.000 3.085 129 T HA -0.022 4.329 4.350 0.001 0.000 0.263 129 T C 0.673 175.376 174.700 0.005 0.000 1.127 129 T CA 0.745 62.848 62.100 0.004 0.000 1.103 129 T CB 0.157 69.028 68.868 0.004 0.000 0.921 129 T HN 0.272 nan 8.240 nan 0.000 0.510 130 D N 0.928 121.331 120.400 0.005 0.000 2.349 130 D HA 0.100 4.741 4.640 0.001 0.000 0.214 130 D C 1.004 177.307 176.300 0.006 0.000 1.063 130 D CA 0.061 54.064 54.000 0.005 0.000 0.847 130 D CB 0.185 40.989 40.800 0.006 0.000 0.933 130 D HN 0.307 nan 8.370 nan 0.000 0.513 131 D N 0.659 121.062 120.400 0.005 0.000 2.097 131 D HA -0.077 4.564 4.640 0.001 0.000 0.197 131 D C -0.773 175.531 176.300 0.006 0.000 0.984 131 D CA 0.809 54.813 54.000 0.006 0.000 0.826 131 D CB -1.067 39.737 40.800 0.007 0.000 0.973 131 D HN 0.220 nan 8.370 nan 0.000 0.460 132 P HA -0.105 nan 4.420 nan 0.000 0.214 132 P C 0.895 178.197 177.300 0.003 0.000 1.163 132 P CA 1.339 64.442 63.100 0.004 0.000 0.883 132 P CB -0.005 31.697 31.700 0.003 0.000 0.788 133 D N -0.407 119.995 120.400 0.003 0.000 2.123 133 D HA -0.176 4.465 4.640 0.001 0.000 0.196 133 D C 1.925 178.228 176.300 0.005 0.000 0.992 133 D CA 1.082 55.084 54.000 0.003 0.000 0.833 133 D CB -0.400 40.403 40.800 0.004 0.000 0.954 133 D HN 0.269 nan 8.370 nan 0.000 0.455 134 R N 0.324 120.828 120.500 0.007 0.000 2.115 134 R HA 0.040 4.380 4.340 0.001 0.000 0.226 134 R C 2.547 178.854 176.300 0.011 0.000 1.100 134 R CA 0.385 56.490 56.100 0.009 0.000 0.980 134 R CB -0.190 30.115 30.300 0.008 0.000 0.875 134 R HN 0.277 nan 8.270 nan 0.000 0.445 135 I N 0.665 121.241 120.570 0.011 0.000 2.333 135 I HA -0.214 3.957 4.170 0.001 0.000 0.246 135 I C 2.277 178.404 176.117 0.016 0.000 1.106 135 I CA 0.474 61.783 61.300 0.016 0.000 1.411 135 I CB -0.127 37.883 38.000 0.016 0.000 1.082 135 I HN 0.041 nan 8.210 nan 0.000 0.420 136 L N 1.190 122.416 121.223 0.006 0.000 2.042 136 L HA -0.211 4.130 4.340 0.001 0.000 0.210 136 L C 2.593 179.461 176.870 -0.004 0.000 1.076 136 L CA 1.844 56.680 54.840 -0.006 0.000 0.749 136 L CB -0.733 41.320 42.059 -0.010 0.000 0.893 136 L HN 0.130 nan 8.230 nan 0.000 0.432 137 R N -1.317 119.186 120.500 0.004 0.000 2.115 137 R HA -0.098 4.243 4.340 0.001 0.000 0.230 137 R C 1.991 178.301 176.300 0.016 0.000 1.111 137 R CA 1.552 57.656 56.100 0.007 0.000 0.976 137 R CB -0.167 30.139 30.300 0.010 0.000 0.870 137 R HN 0.346 nan 8.270 nan 0.000 0.445 138 V N 0.906 120.836 119.914 0.025 0.000 2.548 138 V HA -0.169 3.952 4.120 0.001 0.000 0.249 138 V C 2.212 178.350 176.094 0.073 0.000 1.055 138 V CA 1.380 63.705 62.300 0.042 0.000 1.065 138 V CB -0.197 31.648 31.823 0.037 0.000 0.681 138 V HN 0.324 nan 8.190 nan 0.000 0.462 139 I N -0.370 120.241 120.570 0.067 0.000 2.286 139 I HA -0.249 3.921 4.170 0.001 0.000 0.248 139 I C 2.208 178.331 176.117 0.010 0.000 1.115 139 I CA 1.698 63.048 61.300 0.083 0.000 1.392 139 I CB -0.196 37.790 38.000 -0.023 0.000 1.065 139 I HN 0.247 nan 8.210 nan 0.000 0.418 140 I N 0.244 120.806 120.570 -0.014 0.000 2.179 140 I HA -0.257 3.913 4.170 0.001 0.000 0.242 140 I C 2.564 178.689 176.117 0.014 0.000 1.088 140 I CA 1.226 62.512 61.300 -0.023 0.000 1.357 140 I CB -0.376 37.611 38.000 -0.020 0.000 1.051 140 I HN 0.204 nan 8.210 nan 0.000 0.409 141 E N 0.799 121.018 120.200 0.033 0.000 2.031 141 E HA -0.210 4.141 4.350 0.001 0.000 0.193 141 E C 2.330 178.967 176.600 0.061 0.000 0.994 141 E CA 1.481 57.904 56.400 0.039 0.000 0.800 141 E CB -0.280 29.441 29.700 0.036 0.000 0.752 141 E HN 0.521 nan 8.360 nan 0.000 0.447 142 I N 1.539 122.172 120.570 0.105 0.000 2.226 142 I HA -0.275 3.896 4.170 0.001 0.000 0.245 142 I C 2.726 178.958 176.117 0.193 0.000 1.100 142 I CA 1.448 62.833 61.300 0.141 0.000 1.374 142 I CB -0.317 37.792 38.000 0.181 0.000 1.057 142 I HN 0.086 nan 8.210 nan 0.000 0.413 143 S N 0.710 116.550 115.700 0.233 0.000 2.383 143 S HA -0.166 4.304 4.470 0.001 0.000 0.227 143 S C 2.145 176.795 174.600 0.082 0.000 1.026 143 S CA 0.761 59.074 58.200 0.189 0.000 0.981 143 S CB -0.383 62.808 63.200 -0.016 0.000 0.818 143 S HN 0.354 nan 8.310 nan 0.000 0.472 144 R N 1.152 121.680 120.500 0.046 0.000 2.066 144 R HA 0.145 4.486 4.340 0.001 0.000 0.232 144 R C 2.830 179.144 176.300 0.024 0.000 1.131 144 R CA 1.231 57.345 56.100 0.023 0.000 0.955 144 R CB -0.796 29.511 30.300 0.012 0.000 0.851 144 R HN 0.562 nan 8.270 nan 0.000 0.432 145 A N 0.259 123.097 122.820 0.030 0.000 1.940 145 A HA -0.096 4.225 4.320 0.001 0.000 0.219 145 A C 2.027 179.620 177.584 0.014 0.000 1.176 145 A CA 1.812 53.858 52.037 0.016 0.000 0.631 145 A CB -0.674 18.337 19.000 0.019 0.000 0.814 145 A HN 0.486 nan 8.150 nan 0.000 0.446 146 G N -1.158 107.664 108.800 0.036 0.000 3.189 146 G HA2 0.431 4.391 3.960 0.001 0.000 0.225 146 G HA3 0.431 4.391 3.960 0.001 0.000 0.225 146 G C 0.666 175.584 174.900 0.031 0.000 1.159 146 G CA 0.617 45.734 45.100 0.028 0.000 0.763 146 G HN 0.723 nan 8.290 nan 0.000 0.549 147 G N 0.559 109.376 108.800 0.029 0.000 2.510 147 G HA2 0.466 4.427 3.960 0.001 0.000 0.280 147 G HA3 0.466 4.427 3.960 0.001 0.000 0.280 147 G C -0.749 174.153 174.900 0.003 0.000 1.386 147 G CA -0.667 44.446 45.100 0.021 0.000 1.047 147 G HN -0.055 nan 8.290 nan 0.000 0.527 148 P HA -0.042 nan 4.420 nan 0.000 0.225 148 P C 0.697 177.990 177.300 -0.013 0.000 1.148 148 P CA 1.173 64.263 63.100 -0.017 0.000 0.779 148 P CB 0.387 32.073 31.700 -0.023 0.000 0.780 149 E N -0.893 119.303 120.200 -0.007 0.000 2.501 149 E HA 0.208 4.559 4.350 0.001 0.000 0.201 149 E C 1.208 177.800 176.600 -0.012 0.000 1.016 149 E CA -0.033 56.366 56.400 -0.001 0.000 0.920 149 E CB 0.673 30.374 29.700 0.002 0.000 1.023 149 E HN 0.268 nan 8.360 nan 0.000 0.474 150 G N 0.718 109.505 108.800 -0.022 0.000 3.244 150 G HA2 0.063 4.023 3.960 0.001 0.000 0.197 150 G HA3 0.063 4.023 3.960 0.001 0.000 0.197 150 G C 0.881 175.745 174.900 -0.059 0.000 1.531 150 G CA -0.154 44.920 45.100 -0.043 0.000 0.747 150 G HN 0.022 nan 8.290 nan 0.000 0.763 151 M N 0.060 119.628 119.600 -0.053 0.000 2.089 151 M HA -0.100 4.381 4.480 0.001 0.000 0.257 151 M C 2.497 178.763 176.300 -0.057 0.000 1.071 151 M CA 1.750 57.007 55.300 -0.071 0.000 1.096 151 M CB -0.416 32.155 32.600 -0.048 0.000 1.330 151 M HN 0.378 nan 8.290 nan 0.000 0.403 152 I N -0.393 120.161 120.570 -0.026 0.000 2.335 152 I HA -0.297 3.874 4.170 0.001 0.000 0.251 152 I C 2.207 178.330 176.117 0.010 0.000 1.129 152 I CA 1.230 62.526 61.300 -0.006 0.000 1.402 152 I CB -0.367 37.630 38.000 -0.005 0.000 1.069 152 I HN 0.343 nan 8.210 nan 0.000 0.424 153 S N 0.759 116.459 115.700 -0.002 0.000 2.356 153 S HA -0.139 4.332 4.470 0.001 0.000 0.223 153 S C 2.153 176.781 174.600 0.047 0.000 1.032 153 S CA 1.432 59.654 58.200 0.037 0.000 1.005 153 S CB -0.810 62.402 63.200 0.020 0.000 0.867 153 S HN 0.638 nan 8.310 nan 0.000 0.449 154 G N 1.645 110.416 108.800 -0.049 0.000 2.402 154 G HA2 -0.109 3.852 3.960 0.001 0.000 0.216 154 G HA3 -0.109 3.852 3.960 0.001 0.000 0.216 154 G C 1.355 176.236 174.900 -0.031 0.000 1.162 154 G CA 0.573 45.619 45.100 -0.089 0.000 0.777 154 G HN 0.426 nan 8.290 nan 0.000 0.539 155 L N -0.499 120.714 121.223 -0.017 0.000 2.083 155 L HA -0.097 4.244 4.340 0.001 0.000 0.209 155 L C 2.616 179.537 176.870 0.084 0.000 1.083 155 L CA 1.420 56.268 54.840 0.014 0.000 0.752 155 L CB -0.473 41.595 42.059 0.015 0.000 0.899 155 L HN 0.344 nan 8.230 nan 0.000 0.433 156 H N 0.031 119.104 119.070 0.005 0.000 2.307 156 H HA -0.066 4.491 4.556 0.001 0.000 0.303 156 H C 2.202 177.567 175.328 0.062 0.000 1.073 156 H CA 0.996 57.061 56.048 0.029 0.000 1.338 156 H CB 0.368 30.148 29.762 0.030 0.000 1.389 156 H HN 0.099 nan 8.280 nan 0.000 0.503 157 R N 1.091 121.649 120.500 0.097 0.000 2.148 157 R HA -0.112 4.229 4.340 0.001 0.000 0.227 157 R C 2.186 178.568 176.300 0.138 0.000 1.103 157 R CA 0.871 57.027 56.100 0.094 0.000 0.983 157 R CB -0.650 29.729 30.300 0.130 0.000 0.874 157 R HN 0.632 nan 8.270 nan 0.000 0.451 158 E N 1.441 121.694 120.200 0.088 0.000 2.160 158 E HA -0.199 4.152 4.350 0.001 0.000 0.195 158 E C 0.778 177.433 176.600 0.092 0.000 0.991 158 E CA 1.191 57.654 56.400 0.106 0.000 0.810 158 E CB 0.071 29.809 29.700 0.063 0.000 0.742 158 E HN 0.409 nan 8.360 nan 0.000 0.466 159 E N -0.223 119.994 120.200 0.028 0.000 2.526 159 E HA -0.103 4.248 4.350 0.001 0.000 0.198 159 E C 0.979 177.573 176.600 -0.010 0.000 1.091 159 E CA 0.275 56.673 56.400 -0.004 0.000 0.880 159 E CB 0.180 29.853 29.700 -0.045 0.000 0.873 159 E HN 0.345 nan 8.360 nan 0.000 0.527 160 E N -0.005 120.210 120.200 0.026 0.000 2.476 160 E HA 0.115 4.466 4.350 0.001 0.000 0.199 160 E C 0.011 176.574 176.600 -0.062 0.000 1.021 160 E CA -0.194 56.191 56.400 -0.025 0.000 0.907 160 E CB 0.600 30.296 29.700 -0.006 0.000 0.974 160 E HN 0.161 nan 8.360 nan 0.000 0.489 161 I N 2.237 122.830 120.570 0.037 0.000 2.436 161 I HA 0.005 4.176 4.170 0.001 0.000 0.289 161 I C -0.357 175.793 176.117 0.054 0.000 1.083 161 I CA -0.195 61.125 61.300 0.034 0.000 1.372 161 I CB 0.893 38.967 38.000 0.123 0.000 1.408 161 I HN -0.202 nan 8.210 nan 0.000 0.516 162 V N 7.070 126.991 119.914 0.012 0.000 2.304 162 V HA 0.046 4.166 4.120 0.001 0.000 0.262 162 V C 0.536 176.691 176.094 0.103 0.000 1.061 162 V CA -0.384 61.935 62.300 0.033 0.000 0.872 162 V CB 0.369 32.182 31.823 -0.017 0.000 1.077 162 V HN 0.797 nan 8.190 nan 0.000 0.480 163 D N 4.431 124.920 120.400 0.148 0.000 4.769 163 D HA -0.293 4.347 4.640 0.001 0.000 0.434 163 D C 1.795 178.194 176.300 0.165 0.000 1.471 163 D CA 2.435 56.524 54.000 0.148 0.000 1.222 163 D CB -0.300 40.494 40.800 -0.010 0.000 0.703 163 D HN 0.718 nan 8.370 nan 0.000 0.751 164 G N -1.272 107.573 108.800 0.076 0.000 3.805 164 G HA2 0.210 4.171 3.960 0.001 0.000 0.290 164 G HA3 0.210 4.171 3.960 0.001 0.000 0.290 164 G C 0.244 175.169 174.900 0.042 0.000 1.077 164 G CA -0.246 44.893 45.100 0.065 0.000 0.852 164 G HN 0.213 nan 8.290 nan 0.000 0.531 165 N N -0.012 118.708 118.700 0.034 0.000 2.475 165 N HA 0.151 4.892 4.740 0.001 0.000 0.272 165 N C -0.697 174.795 175.510 -0.030 0.000 1.482 165 N CA -0.131 52.919 53.050 -0.000 0.000 0.863 165 N CB 0.868 39.348 38.487 -0.012 0.000 1.400 165 N HN -0.067 nan 8.380 nan 0.000 0.489 166 T N -0.093 114.450 114.554 -0.019 0.000 2.848 166 T HA 0.399 4.750 4.350 0.001 0.000 0.285 166 T C -0.096 174.595 174.700 -0.016 0.000 0.995 166 T CA -0.643 61.417 62.100 -0.067 0.000 0.970 166 T CB 1.370 70.181 68.868 -0.094 0.000 0.976 166 T HN 0.263 nan 8.240 nan 0.000 0.441 167 S N 3.432 119.128 115.700 -0.006 0.000 2.576 167 S HA 0.189 4.660 4.470 0.001 0.000 0.272 167 S C 1.404 176.050 174.600 0.076 0.000 1.352 167 S CA -0.858 57.365 58.200 0.040 0.000 1.021 167 S CB 0.333 63.563 63.200 0.051 0.000 0.887 167 S HN 0.526 nan 8.310 nan 0.000 0.542 168 L N 0.848 122.108 121.223 0.061 0.000 2.141 168 L HA -0.078 4.262 4.340 0.001 0.000 0.209 168 L C 1.810 178.731 176.870 0.084 0.000 1.094 168 L CA 1.760 56.636 54.840 0.059 0.000 0.763 168 L CB -1.496 40.588 42.059 0.042 0.000 0.908 168 L HN 0.754 nan 8.230 nan 0.000 0.437 169 D N -0.842 119.617 120.400 0.098 0.000 2.144 169 D HA -0.237 4.404 4.640 0.001 0.000 0.199 169 D C 1.959 178.347 176.300 0.147 0.000 0.984 169 D CA 1.065 55.127 54.000 0.104 0.000 0.834 169 D CB -0.153 40.700 40.800 0.089 0.000 0.955 169 D HN 0.270 nan 8.370 nan 0.000 0.465 170 F N 0.763 120.732 119.950 0.033 0.000 2.206 170 F HA 0.012 4.539 4.527 0.001 0.000 0.298 170 F C 2.104 177.948 175.800 0.075 0.000 1.090 170 F CA 0.822 58.854 58.000 0.053 0.000 1.323 170 F CB 0.018 39.025 39.000 0.012 0.000 1.028 170 F HN -0.138 nan 8.300 nan 0.000 0.492 171 I N 0.137 120.849 120.570 0.237 0.000 2.315 171 I HA -0.244 3.926 4.170 0.001 0.000 0.248 171 I C 2.398 178.530 176.117 0.024 0.000 1.117 171 I CA 1.551 62.911 61.300 0.100 0.000 1.404 171 I CB -0.577 37.419 38.000 -0.007 0.000 1.071 171 I HN 0.252 nan 8.210 nan 0.000 0.419 172 E N 0.615 120.838 120.200 0.038 0.000 2.150 172 E HA -0.272 4.079 4.350 0.001 0.000 0.193 172 E C 2.216 178.810 176.600 -0.010 0.000 0.985 172 E CA 1.073 57.484 56.400 0.019 0.000 0.814 172 E CB -0.081 29.643 29.700 0.040 0.000 0.752 172 E HN 0.519 nan 8.360 nan 0.000 0.466 173 Y N 0.499 120.721 120.300 -0.129 0.000 2.200 173 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 173 Y C 2.052 177.832 175.900 -0.199 0.000 1.137 173 Y CA 1.233 59.224 58.100 -0.182 0.000 1.163 173 Y CB -0.252 38.038 38.460 -0.283 0.000 0.988 173 Y HN -0.120 nan 8.280 nan 0.000 0.518 174 V N -0.973 118.803 119.914 -0.229 0.000 2.407 174 V HA -0.348 3.773 4.120 0.001 0.000 0.248 174 V C 2.375 178.370 176.094 -0.164 0.000 1.055 174 V CA 1.992 64.158 62.300 -0.223 0.000 1.049 174 V CB -0.767 31.007 31.823 -0.082 0.000 0.662 174 V HN 0.662 nan 8.190 nan 0.000 0.455 175 C N -0.793 118.471 119.300 -0.061 0.000 2.464 175 C HA -0.060 4.401 4.460 0.001 0.000 0.278 175 C C 2.645 177.624 174.990 -0.018 0.000 1.375 175 C CA 0.792 59.863 59.018 0.088 0.000 1.761 175 C CB -0.870 26.923 27.740 0.088 0.000 1.944 175 C HN 0.584 nan 8.230 nan 0.000 0.509 176 K N 0.965 121.261 120.400 -0.174 0.000 2.057 176 K HA -0.131 4.190 4.320 0.001 0.000 0.206 176 K C 1.937 178.380 176.600 -0.261 0.000 1.050 176 K CA 1.190 57.346 56.287 -0.218 0.000 0.935 176 K CB 0.041 32.381 32.500 -0.267 0.000 0.715 176 K HN 0.214 nan 8.250 nan 0.000 0.439 177 K N 1.041 121.207 120.400 -0.391 0.000 2.044 177 K HA -0.075 4.246 4.320 0.001 0.000 0.204 177 K C 1.982 178.443 176.600 -0.231 0.000 1.049 177 K CA 1.174 57.258 56.287 -0.338 0.000 0.945 177 K CB -0.213 32.018 32.500 -0.449 0.000 0.724 177 K HN 0.138 nan 8.250 nan 0.000 0.440 178 K N -0.535 119.709 120.400 -0.260 0.000 2.057 178 K HA -0.115 4.206 4.320 0.001 0.000 0.206 178 K C 1.432 177.741 176.600 -0.484 0.000 1.050 178 K CA 1.496 57.543 56.287 -0.400 0.000 0.935 178 K CB 0.095 32.252 32.500 -0.572 0.000 0.715 178 K HN 0.102 nan 8.250 nan 0.000 0.439 179 Y N -2.019 118.247 120.300 -0.058 0.000 2.664 179 Y HA 0.272 4.823 4.550 0.001 0.000 0.278 179 Y C 2.222 178.080 175.900 -0.070 0.000 1.130 179 Y CA 0.081 58.161 58.100 -0.033 0.000 1.260 179 Y CB -0.442 37.946 38.460 -0.119 0.000 1.369 179 Y HN 0.074 nan 8.280 nan 0.000 0.499 180 G N 0.329 109.125 108.800 -0.006 0.000 2.442 180 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 180 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 180 G C 1.431 176.299 174.900 -0.053 0.000 1.141 180 G CA 1.433 46.474 45.100 -0.097 0.000 0.763 180 G HN 0.292 nan 8.290 nan 0.000 0.554 181 E N -0.407 119.759 120.200 -0.056 0.000 2.072 181 E HA -0.067 4.284 4.350 0.001 0.000 0.191 181 E C 2.349 178.953 176.600 0.007 0.000 0.985 181 E CA 0.913 57.285 56.400 -0.046 0.000 0.801 181 E CB -0.243 29.417 29.700 -0.067 0.000 0.750 181 E HN 0.337 nan 8.360 nan 0.000 0.452 182 M N -0.444 119.185 119.600 0.048 0.000 2.099 182 M HA -0.092 4.388 4.480 0.001 0.000 0.262 182 M C 1.776 178.118 176.300 0.070 0.000 1.067 182 M CA 1.750 57.087 55.300 0.063 0.000 1.124 182 M CB -0.359 32.292 32.600 0.086 0.000 1.353 182 M HN 0.245 nan 8.290 nan 0.000 0.410 183 H N -1.044 118.007 119.070 -0.030 0.000 2.387 183 H HA -0.027 4.529 4.556 0.001 0.000 0.299 183 H C 1.859 177.164 175.328 -0.039 0.000 1.090 183 H CA 1.265 57.288 56.048 -0.041 0.000 1.332 183 H CB -0.072 29.645 29.762 -0.075 0.000 1.386 183 H HN 0.500 nan 8.280 nan 0.000 0.516 184 A N 0.538 123.400 122.820 0.069 0.000 1.902 184 A HA -0.189 4.131 4.320 0.001 0.000 0.217 184 A C 2.698 180.300 177.584 0.029 0.000 1.181 184 A CA 1.361 53.411 52.037 0.021 0.000 0.623 184 A CB -1.240 17.742 19.000 -0.031 0.000 0.818 184 A HN 0.580 nan 8.150 nan 0.000 0.443 185 C N -0.529 118.784 119.300 0.021 0.000 2.436 185 C HA 0.028 4.489 4.460 0.001 0.000 0.277 185 C C 2.966 177.963 174.990 0.012 0.000 1.241 185 C CA 1.304 60.333 59.018 0.017 0.000 1.721 185 C CB -1.583 26.166 27.740 0.015 0.000 2.043 185 C HN 0.609 nan 8.230 nan 0.000 0.472 186 G N 0.248 109.044 108.800 -0.008 0.000 2.491 186 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 186 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 186 G C 2.004 176.908 174.900 0.008 0.000 1.180 186 G CA 1.456 46.541 45.100 -0.026 0.000 0.774 186 G HN 0.827 nan 8.290 nan 0.000 0.562 187 A N 0.974 123.819 122.820 0.041 0.000 1.902 187 A HA 0.287 4.608 4.320 0.001 0.000 0.217 187 A C 2.829 180.446 177.584 0.054 0.000 1.181 187 A CA 2.340 54.421 52.037 0.073 0.000 0.623 187 A CB -0.783 18.308 19.000 0.151 0.000 0.818 187 A HN 0.858 nan 8.150 nan 0.000 0.443 188 A N -0.910 121.942 122.820 0.052 0.000 1.873 188 A HA -0.163 4.158 4.320 0.001 0.000 0.215 188 A C 2.319 179.922 177.584 0.033 0.000 1.186 188 A CA 1.647 53.712 52.037 0.047 0.000 0.616 188 A CB -1.325 17.701 19.000 0.044 0.000 0.823 188 A HN 0.593 nan 8.150 nan 0.000 0.442 189 C N -0.910 118.404 119.300 0.024 0.000 2.413 189 C HA -0.037 4.424 4.460 0.001 0.000 0.276 189 C C 3.006 178.002 174.990 0.009 0.000 1.248 189 C CA 0.702 59.730 59.018 0.017 0.000 1.742 189 C CB -1.677 26.070 27.740 0.012 0.000 2.017 189 C HN 0.713 nan 8.230 nan 0.000 0.481 190 G N 0.212 109.016 108.800 0.007 0.000 2.440 190 G HA2 -0.081 3.880 3.960 0.001 0.000 0.218 190 G HA3 -0.081 3.880 3.960 0.001 0.000 0.218 190 G C 1.846 176.747 174.900 0.001 0.000 1.154 190 G CA 1.124 46.223 45.100 -0.001 0.000 0.767 190 G HN 0.637 nan 8.290 nan 0.000 0.552 191 A N 0.471 123.298 122.820 0.012 0.000 1.929 191 A HA 0.158 4.479 4.320 0.001 0.000 0.216 191 A C 2.390 179.990 177.584 0.027 0.000 1.176 191 A CA 1.047 53.096 52.037 0.019 0.000 0.628 191 A CB -0.269 18.754 19.000 0.039 0.000 0.816 191 A HN 0.367 nan 8.150 nan 0.000 0.444 192 I N -0.287 120.298 120.570 0.026 0.000 2.113 192 I HA -0.268 3.903 4.170 0.001 0.000 0.238 192 I C 2.338 178.464 176.117 0.016 0.000 1.070 192 I CA 1.308 62.623 61.300 0.024 0.000 1.332 192 I CB -0.365 37.648 38.000 0.022 0.000 1.044 192 I HN 0.265 nan 8.210 nan 0.000 0.402 193 L N 0.401 121.629 121.223 0.008 0.000 2.187 193 L HA -0.154 4.187 4.340 0.001 0.000 0.213 193 L C 2.409 179.279 176.870 -0.000 0.000 1.100 193 L CA 1.319 56.159 54.840 0.001 0.000 0.765 193 L CB -0.881 41.173 42.059 -0.009 0.000 0.904 193 L HN 0.360 nan 8.230 nan 0.000 0.437 194 G N -1.436 107.366 108.800 0.002 0.000 2.650 194 G HA2 0.181 4.141 3.960 0.001 0.000 0.214 194 G HA3 0.181 4.141 3.960 0.001 0.000 0.214 194 G C 1.241 176.149 174.900 0.013 0.000 1.136 194 G CA 0.542 45.644 45.100 0.003 0.000 0.789 194 G HN 0.520 nan 8.290 nan 0.000 0.536 195 G N -1.258 107.552 108.800 0.018 0.000 2.157 195 G HA2 0.132 4.093 3.960 0.001 0.000 0.239 195 G HA3 0.132 4.093 3.960 0.001 0.000 0.239 195 G C 0.555 175.475 174.900 0.033 0.000 0.982 195 G CA 0.272 45.385 45.100 0.022 0.000 0.650 195 G HN 1.319 nan 8.290 nan 0.000 0.527 196 A N 0.032 122.878 122.820 0.044 0.000 2.466 196 A HA 0.775 5.096 4.320 0.001 0.000 0.238 196 A C 1.141 178.760 177.584 0.059 0.000 1.074 196 A CA 1.190 53.267 52.037 0.067 0.000 0.774 196 A CB 0.313 19.367 19.000 0.090 0.000 1.015 196 A HN 2.116 nan 8.150 nan 0.000 0.498 197 A N 0.395 123.253 122.820 0.062 0.000 2.272 197 A HA 0.470 4.791 4.320 0.001 0.000 0.275 197 A C 1.164 178.780 177.584 0.054 0.000 1.096 197 A CA -0.177 51.887 52.037 0.046 0.000 0.822 197 A CB 0.058 19.078 19.000 0.034 0.000 1.088 197 A HN 0.873 nan 8.150 nan 0.000 0.495 198 E N 0.214 120.439 120.200 0.041 0.000 2.114 198 E HA -0.221 4.129 4.350 0.001 0.000 0.199 198 E C 1.750 178.381 176.600 0.051 0.000 1.008 198 E CA 1.803 58.228 56.400 0.043 0.000 0.810 198 E CB -0.188 29.531 29.700 0.032 0.000 0.739 198 E HN 0.836 nan 8.360 nan 0.000 0.456 199 E N 0.474 120.699 120.200 0.041 0.000 2.077 199 E HA -0.198 4.153 4.350 0.001 0.000 0.193 199 E C 1.843 178.486 176.600 0.073 0.000 0.989 199 E CA 1.036 57.459 56.400 0.038 0.000 0.800 199 E CB 0.076 29.778 29.700 0.005 0.000 0.746 199 E HN 0.329 nan 8.360 nan 0.000 0.452 200 E N 0.464 120.724 120.200 0.100 0.000 2.038 200 E HA -0.203 4.148 4.350 0.001 0.000 0.195 200 E C 2.264 179.004 176.600 0.233 0.000 1.000 200 E CA 1.423 57.971 56.400 0.247 0.000 0.803 200 E CB -0.161 29.720 29.700 0.302 0.000 0.750 200 E HN 0.345 nan 8.360 nan 0.000 0.448 201 I N 0.870 121.527 120.570 0.144 0.000 2.163 201 I HA -0.317 3.853 4.170 0.001 0.000 0.243 201 I C 2.699 178.881 176.117 0.109 0.000 1.085 201 I CA 1.129 62.494 61.300 0.108 0.000 1.347 201 I CB -0.211 37.833 38.000 0.074 0.000 1.044 201 I HN 0.120 nan 8.210 nan 0.000 0.408 202 Q N 1.494 121.355 119.800 0.101 0.000 2.050 202 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 202 Q C 2.059 178.137 176.000 0.130 0.000 0.980 202 Q CA 1.860 57.720 55.803 0.095 0.000 0.840 202 Q CB -0.114 28.669 28.738 0.076 0.000 0.898 202 Q HN 0.321 nan 8.270 nan 0.000 0.424 203 K N -0.392 120.106 120.400 0.164 0.000 2.009 203 K HA -0.129 4.192 4.320 0.001 0.000 0.210 203 K C 2.151 178.899 176.600 0.247 0.000 1.049 203 K CA 1.554 57.969 56.287 0.213 0.000 0.929 203 K CB -0.312 32.343 32.500 0.259 0.000 0.714 203 K HN 0.209 nan 8.250 nan 0.000 0.440 204 L N 0.606 121.965 121.223 0.227 0.000 2.083 204 L HA -0.199 4.142 4.340 0.001 0.000 0.209 204 L C 2.736 179.731 176.870 0.208 0.000 1.083 204 L CA 1.150 56.104 54.840 0.190 0.000 0.752 204 L CB -0.351 41.760 42.059 0.086 0.000 0.899 204 L HN 0.220 nan 8.230 nan 0.000 0.433 205 R N 0.274 120.860 120.500 0.144 0.000 2.083 205 R HA -0.193 4.148 4.340 0.001 0.000 0.237 205 R C 2.108 178.455 176.300 0.078 0.000 1.137 205 R CA 1.940 58.096 56.100 0.094 0.000 0.951 205 R CB -0.149 30.189 30.300 0.063 0.000 0.851 205 R HN 0.401 nan 8.270 nan 0.000 0.434 206 N N 0.287 119.056 118.700 0.115 0.000 2.120 206 N HA -0.194 4.547 4.740 0.001 0.000 0.188 206 N C 1.515 177.116 175.510 0.151 0.000 1.024 206 N CA 1.296 54.402 53.050 0.093 0.000 0.852 206 N CB -0.579 38.029 38.487 0.201 0.000 1.003 206 N HN 0.209 nan 8.380 nan 0.000 0.424 207 F N 1.660 121.687 119.950 0.128 0.000 2.095 207 F HA -0.070 4.458 4.527 0.001 0.000 0.298 207 F C 2.241 178.094 175.800 0.089 0.000 1.104 207 F CA 1.783 59.875 58.000 0.153 0.000 1.232 207 F CB -0.824 38.242 39.000 0.111 0.000 0.987 207 F HN 0.026 nan 8.300 nan 0.000 0.475 208 G N 0.660 109.468 108.800 0.013 0.000 2.442 208 G HA2 -0.301 3.660 3.960 0.001 0.000 0.219 208 G HA3 -0.301 3.660 3.960 0.001 0.000 0.219 208 G C 1.633 176.428 174.900 -0.176 0.000 1.141 208 G CA 1.023 46.067 45.100 -0.094 0.000 0.763 208 G HN 0.466 nan 8.290 nan 0.000 0.554 209 L N -0.429 120.664 121.223 -0.216 0.000 2.012 209 L HA -0.028 4.313 4.340 0.001 0.000 0.210 209 L C 2.691 179.306 176.870 -0.426 0.000 1.073 209 L CA 1.710 56.348 54.840 -0.336 0.000 0.748 209 L CB -0.630 41.154 42.059 -0.460 0.000 0.891 209 L HN 0.376 nan 8.230 nan 0.000 0.431 210 Y N -0.875 119.323 120.300 -0.169 0.000 2.163 210 Y HA -0.253 4.298 4.550 0.001 0.000 0.288 210 Y C 2.797 178.519 175.900 -0.296 0.000 1.136 210 Y CA 1.411 59.396 58.100 -0.192 0.000 1.147 210 Y CB -0.584 37.794 38.460 -0.136 0.000 0.987 210 Y HN 0.298 nan 8.280 nan 0.000 0.509 211 Q N 0.605 120.180 119.800 -0.375 0.000 2.112 211 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 211 Q C 2.419 178.182 176.000 -0.394 0.000 0.987 211 Q CA 2.230 57.765 55.803 -0.447 0.000 0.858 211 Q CB -0.741 27.583 28.738 -0.690 0.000 0.905 211 Q HN 0.462 nan 8.270 nan 0.000 0.420 212 G N -1.352 107.165 108.800 -0.473 0.000 2.403 212 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 212 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 212 G C 1.381 176.009 174.900 -0.454 0.000 1.154 212 G CA 1.092 45.680 45.100 -0.852 0.000 0.784 212 G HN 0.446 nan 8.290 nan 0.000 0.538 213 T N 1.254 115.648 114.554 -0.265 0.000 2.746 213 T HA -0.117 4.234 4.350 0.001 0.000 0.267 213 T C 2.246 176.855 174.700 -0.151 0.000 1.039 213 T CA 1.144 63.152 62.100 -0.154 0.000 1.142 213 T CB -0.229 68.580 68.868 -0.098 0.000 0.866 213 T HN 0.125 nan 8.240 nan 0.000 0.444 214 L N 1.305 122.436 121.223 -0.154 0.000 2.017 214 L HA 0.012 4.353 4.340 0.001 0.000 0.208 214 L C 2.540 179.299 176.870 -0.185 0.000 1.073 214 L CA 1.754 56.515 54.840 -0.132 0.000 0.745 214 L CB -0.543 41.446 42.059 -0.116 0.000 0.894 214 L HN 0.011 nan 8.230 nan 0.000 0.432 215 R N -0.161 120.181 120.500 -0.263 0.000 2.094 215 R HA -0.134 4.206 4.340 0.001 0.000 0.239 215 R C 2.200 178.269 176.300 -0.385 0.000 1.137 215 R CA 1.904 57.823 56.100 -0.302 0.000 0.943 215 R CB -1.343 28.728 30.300 -0.380 0.000 0.850 215 R HN 0.483 nan 8.270 nan 0.000 0.433 216 G N -0.207 108.284 108.800 -0.516 0.000 2.432 216 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 216 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 216 G C 1.340 176.047 174.900 -0.322 0.000 1.135 216 G CA 0.939 45.587 45.100 -0.754 0.000 0.767 216 G HN 0.318 nan 8.290 nan 0.000 0.550 217 M N 0.250 119.741 119.600 -0.182 0.000 2.149 217 M HA 0.053 4.534 4.480 0.001 0.000 0.261 217 M C 2.380 178.639 176.300 -0.068 0.000 1.064 217 M CA 1.188 56.438 55.300 -0.083 0.000 1.102 217 M CB -0.208 32.352 32.600 -0.066 0.000 1.369 217 M HN 0.100 nan 8.290 nan 0.000 0.408 218 M N -0.777 118.759 119.600 -0.107 0.000 2.200 218 M HA -0.097 4.384 4.480 0.001 0.000 0.265 218 M C 1.845 178.109 176.300 -0.061 0.000 1.066 218 M CA 1.300 56.556 55.300 -0.074 0.000 1.127 218 M CB -1.349 31.197 32.600 -0.089 0.000 1.379 218 M HN 0.205 nan 8.290 nan 0.000 0.420 219 E N -0.019 120.111 120.200 -0.117 0.000 2.204 219 E HA -0.110 4.241 4.350 0.001 0.000 0.195 219 E C 2.039 178.661 176.600 0.036 0.000 0.990 219 E CA 0.951 57.314 56.400 -0.061 0.000 0.821 219 E CB -0.124 29.488 29.700 -0.147 0.000 0.750 219 E HN 0.481 nan 8.360 nan 0.000 0.477 220 M N 0.456 120.089 119.600 0.054 0.000 2.193 220 M HA -0.070 4.411 4.480 0.001 0.000 0.265 220 M C 1.970 178.389 176.300 0.198 0.000 1.071 220 M CA 0.835 56.246 55.300 0.185 0.000 1.140 220 M CB -0.634 32.055 32.600 0.149 0.000 1.369 220 M HN -0.015 nan 8.290 nan 0.000 0.423 221 K N 0.895 121.357 120.400 0.104 0.000 2.007 221 K HA -0.285 4.036 4.320 0.001 0.000 0.231 221 K C 1.607 178.247 176.600 0.066 0.000 1.044 221 K CA 2.220 58.555 56.287 0.079 0.000 0.996 221 K CB -0.878 31.641 32.500 0.032 0.000 0.738 221 K HN 0.376 nan 8.250 nan 0.000 0.447 222 N N 0.318 119.039 118.700 0.035 0.000 2.165 222 N HA -0.299 4.441 4.740 0.001 0.000 0.175 222 N C 1.881 177.370 175.510 -0.035 0.000 0.833 222 N CA 2.107 55.161 53.050 0.007 0.000 0.886 222 N CB -1.007 37.487 38.487 0.012 0.000 1.015 222 N HN 0.242 nan 8.380 nan 0.000 0.938 223 S N 0.858 116.495 115.700 -0.105 0.000 2.396 223 S HA -0.117 4.354 4.470 0.001 0.000 0.204 223 S C 0.185 174.627 174.600 -0.263 0.000 1.060 223 S CA 0.670 58.700 58.200 -0.285 0.000 1.098 223 S CB -0.620 62.221 63.200 -0.598 0.000 1.022 223 S HN 0.551 nan 8.310 nan 0.000 0.413 224 H N 1.656 120.744 119.070 0.030 0.000 3.392 224 H HA 0.354 4.910 4.556 0.001 0.000 0.253 224 H C 0.077 175.419 175.328 0.024 0.000 1.682 224 H CA -0.019 56.046 56.048 0.027 0.000 1.535 224 H CB -1.195 28.590 29.762 0.037 0.000 1.823 224 H HN 0.369 nan 8.280 nan 0.000 0.576 225 Q N 2.708 122.557 119.800 0.081 0.000 2.388 225 Q HA 0.100 4.441 4.340 0.001 0.000 0.246 225 Q C -0.142 175.895 176.000 0.062 0.000 1.246 225 Q CA -0.082 55.758 55.803 0.061 0.000 0.895 225 Q CB -0.034 28.722 28.738 0.029 0.000 1.510 225 Q HN 0.648 nan 8.270 nan 0.000 0.503 226 L N 5.226 126.491 121.223 0.070 0.000 3.520 226 L HA 0.257 4.598 4.340 0.001 0.000 0.323 226 L C -0.111 176.784 176.870 0.042 0.000 1.246 226 L CA -0.187 54.685 54.840 0.053 0.000 1.085 226 L CB 0.641 42.737 42.059 0.062 0.000 1.477 226 L HN 0.697 nan 8.230 nan 0.000 0.624 227 I N -0.222 120.375 120.570 0.044 0.000 3.311 227 I HA -0.079 4.092 4.170 0.001 0.000 0.304 227 I C -0.330 175.799 176.117 0.021 0.000 1.245 227 I CA 0.509 61.827 61.300 0.031 0.000 1.369 227 I CB -0.584 37.431 38.000 0.027 0.000 1.433 227 I HN 0.244 nan 8.210 nan 0.000 0.525 228 D N 5.699 126.110 120.400 0.019 0.000 2.249 228 D HA 0.124 4.765 4.640 0.001 0.000 0.246 228 D C 1.064 177.369 176.300 0.008 0.000 1.114 228 D CA -0.391 53.617 54.000 0.014 0.000 0.854 228 D CB 1.181 41.990 40.800 0.016 0.000 1.132 228 D HN 0.445 nan 8.370 nan 0.000 0.461 229 E N 2.393 122.597 120.200 0.006 0.000 2.268 229 E HA -0.123 4.228 4.350 0.001 0.000 0.195 229 E C 1.025 177.625 176.600 0.000 0.000 0.995 229 E CA 0.483 56.884 56.400 0.002 0.000 0.836 229 E CB 0.123 29.824 29.700 0.002 0.000 0.763 229 E HN 0.522 nan 8.360 nan 0.000 0.491 230 N N 0.857 119.558 118.700 0.003 0.000 2.142 230 N HA -0.098 4.642 4.740 0.001 0.000 0.186 230 N C 1.882 177.392 175.510 -0.001 0.000 1.023 230 N CA 0.748 53.798 53.050 0.001 0.000 0.852 230 N CB -0.052 38.438 38.487 0.004 0.000 0.998 230 N HN 0.185 nan 8.380 nan 0.000 0.424 231 I N 1.681 122.253 120.570 0.004 0.000 2.286 231 I HA -0.170 4.001 4.170 0.001 0.000 0.248 231 I C 2.293 178.408 176.117 -0.003 0.000 1.115 231 I CA 0.859 62.162 61.300 0.005 0.000 1.392 231 I CB -0.954 37.053 38.000 0.011 0.000 1.065 231 I HN 0.079 nan 8.210 nan 0.000 0.418 232 I N 0.901 121.467 120.570 -0.007 0.000 2.394 232 I HA -0.174 3.997 4.170 0.001 0.000 0.251 232 I C 2.575 178.683 176.117 -0.016 0.000 1.136 232 I CA 1.392 62.684 61.300 -0.014 0.000 1.425 232 I CB -0.619 37.373 38.000 -0.014 0.000 1.079 232 I HN 0.232 nan 8.210 nan 0.000 0.425 233 G N 0.522 109.314 108.800 -0.013 0.000 2.396 233 G HA2 -0.203 3.758 3.960 0.001 0.000 0.214 233 G HA3 -0.203 3.758 3.960 0.001 0.000 0.214 233 G C 1.695 176.578 174.900 -0.028 0.000 1.166 233 G CA 0.263 45.354 45.100 -0.016 0.000 0.793 233 G HN 0.255 nan 8.290 nan 0.000 0.533 234 K N 0.049 120.432 120.400 -0.029 0.000 2.063 234 K HA 0.027 4.348 4.320 0.001 0.000 0.208 234 K C 2.419 178.969 176.600 -0.082 0.000 1.048 234 K CA 0.906 57.165 56.287 -0.047 0.000 0.928 234 K CB -0.258 32.225 32.500 -0.028 0.000 0.713 234 K HN 0.322 nan 8.250 nan 0.000 0.442 235 L N 1.307 122.501 121.223 -0.049 0.000 1.988 235 L HA -0.194 4.146 4.340 0.001 0.000 0.207 235 L C 2.606 179.441 176.870 -0.059 0.000 1.071 235 L CA 1.777 56.594 54.840 -0.039 0.000 0.744 235 L CB -0.530 41.539 42.059 0.017 0.000 0.893 235 L HN 0.275 nan 8.230 nan 0.000 0.433 236 K N 0.147 120.526 120.400 -0.034 0.000 2.063 236 K HA -0.267 4.054 4.320 0.001 0.000 0.208 236 K C 1.885 178.475 176.600 -0.017 0.000 1.048 236 K CA 1.846 58.125 56.287 -0.013 0.000 0.928 236 K CB -0.468 32.029 32.500 -0.004 0.000 0.713 236 K HN 0.331 nan 8.250 nan 0.000 0.442 237 E N 1.391 121.563 120.200 -0.046 0.000 2.038 237 E HA -0.198 4.153 4.350 0.001 0.000 0.195 237 E C 2.178 178.719 176.600 -0.099 0.000 1.000 237 E CA 1.236 57.605 56.400 -0.052 0.000 0.803 237 E CB -0.101 29.565 29.700 -0.056 0.000 0.750 237 E HN 0.384 nan 8.360 nan 0.000 0.448 238 L N 0.585 121.673 121.223 -0.226 0.000 2.042 238 L HA -0.229 4.111 4.340 0.001 0.000 0.210 238 L C 2.690 179.379 176.870 -0.302 0.000 1.076 238 L CA 1.335 55.911 54.840 -0.440 0.000 0.749 238 L CB -0.489 40.961 42.059 -1.016 0.000 0.893 238 L HN 0.247 nan 8.230 nan 0.000 0.432 239 A N 0.197 122.932 122.820 -0.143 0.000 1.859 239 A HA -0.232 4.089 4.320 0.001 0.000 0.217 239 A C 2.180 179.948 177.584 0.307 0.000 1.198 239 A CA 1.903 54.054 52.037 0.191 0.000 0.629 239 A CB -0.960 18.119 19.000 0.132 0.000 0.830 239 A HN 0.390 nan 8.150 nan 0.000 0.446 240 L N -0.952 120.381 121.223 0.184 0.000 2.131 240 L HA -0.173 4.168 4.340 0.001 0.000 0.210 240 L C 2.224 179.146 176.870 0.086 0.000 1.092 240 L CA 1.541 56.464 54.840 0.139 0.000 0.759 240 L CB -0.805 41.304 42.059 0.083 0.000 0.903 240 L HN 0.494 nan 8.230 nan 0.000 0.435 241 E N -0.198 120.033 120.200 0.051 0.000 2.516 241 E HA -0.126 4.225 4.350 0.001 0.000 0.199 241 E C 1.505 178.146 176.600 0.068 0.000 1.069 241 E CA 0.181 56.601 56.400 0.034 0.000 0.876 241 E CB 0.268 29.961 29.700 -0.011 0.000 0.843 241 E HN 0.386 nan 8.360 nan 0.000 0.530 242 E N -0.444 119.833 120.200 0.128 0.000 2.447 242 E HA 0.052 4.403 4.350 0.001 0.000 0.204 242 E C 1.321 178.009 176.600 0.148 0.000 0.977 242 E CA 0.107 56.611 56.400 0.172 0.000 0.950 242 E CB 0.432 30.309 29.700 0.294 0.000 0.975 242 E HN 0.288 nan 8.360 nan 0.000 0.496 243 L N 1.093 122.374 121.223 0.097 0.000 2.645 243 L HA 0.139 4.479 4.340 0.001 0.000 0.235 243 L C 1.035 177.884 176.870 -0.035 0.000 1.150 243 L CA -0.211 54.650 54.840 0.035 0.000 0.911 243 L CB -0.124 41.880 42.059 -0.091 0.000 1.077 243 L HN -0.063 nan 8.230 nan 0.000 0.438 244 G N -0.403 108.394 108.800 -0.005 0.000 2.508 244 G HA2 0.406 4.367 3.960 0.001 0.000 0.301 244 G HA3 0.406 4.367 3.960 0.001 0.000 0.301 244 G C 0.733 175.619 174.900 -0.023 0.000 0.965 244 G CA 0.613 45.714 45.100 0.003 0.000 1.339 244 G HN 0.411 nan 8.290 nan 0.000 0.455 245 G N 1.834 110.586 108.800 -0.080 0.000 4.003 245 G HA2 -0.103 3.858 3.960 0.001 0.000 0.204 245 G HA3 -0.103 3.858 3.960 0.001 0.000 0.204 245 G C 0.025 174.774 174.900 -0.251 0.000 1.077 245 G CA -0.724 44.271 45.100 -0.174 0.000 0.872 245 G HN 0.382 nan 8.290 nan 0.000 0.350 246 F N 3.212 123.065 119.950 -0.162 0.000 2.375 246 F HA 0.642 5.169 4.527 0.001 0.000 0.362 246 F C 0.145 175.733 175.800 -0.353 0.000 1.129 246 F CA -0.445 57.459 58.000 -0.160 0.000 1.154 246 F CB 0.784 39.688 39.000 -0.159 0.000 1.205 246 F HN 0.060 nan 8.300 nan 0.000 0.513 247 H N 1.870 121.001 119.070 0.102 0.000 2.718 247 H HA 0.693 5.250 4.556 0.001 0.000 0.295 247 H C 0.462 175.813 175.328 0.038 0.000 1.051 247 H CA -0.416 55.663 56.048 0.052 0.000 1.260 247 H CB 1.022 30.795 29.762 0.018 0.000 1.403 247 H HN 0.800 nan 8.280 nan 0.000 0.488 248 G N 1.261 110.106 108.800 0.075 0.000 2.393 248 G HA2 -0.010 3.951 3.960 0.001 0.000 0.264 248 G HA3 -0.010 3.951 3.960 0.001 0.000 0.264 248 G C -0.038 174.860 174.900 -0.004 0.000 1.221 248 G CA -0.572 44.551 45.100 0.037 0.000 0.912 248 G HN 0.315 nan 8.290 nan 0.000 0.483 249 K N 0.282 120.662 120.400 -0.033 0.000 2.017 249 K HA 0.073 4.394 4.320 0.001 0.000 0.207 249 K C 2.016 178.569 176.600 -0.078 0.000 1.035 249 K CA 1.470 57.724 56.287 -0.054 0.000 0.947 249 K CB -0.907 31.543 32.500 -0.083 0.000 0.749 249 K HN 0.496 nan 8.250 nan 0.000 0.443 250 N N 0.071 118.693 118.700 -0.131 0.000 2.205 250 N HA -0.148 4.593 4.740 0.001 0.000 0.186 250 N C 1.475 176.906 175.510 -0.132 0.000 1.015 250 N CA 0.915 53.869 53.050 -0.161 0.000 0.862 250 N CB 0.003 38.363 38.487 -0.211 0.000 0.986 250 N HN 0.274 nan 8.380 nan 0.000 0.429 251 A N 0.042 122.799 122.820 -0.106 0.000 2.168 251 A HA -0.031 4.289 4.320 0.001 0.000 0.215 251 A C 1.138 178.651 177.584 -0.117 0.000 1.152 251 A CA 1.028 53.006 52.037 -0.099 0.000 0.716 251 A CB 0.096 19.108 19.000 0.020 0.000 0.794 251 A HN 0.424 nan 8.150 nan 0.000 0.465 252 E N -1.736 118.415 120.200 -0.081 0.000 2.846 252 E HA 0.139 4.490 4.350 0.001 0.000 0.211 252 E C 0.729 177.324 176.600 -0.007 0.000 0.975 252 E CA -0.183 56.183 56.400 -0.057 0.000 1.211 252 E CB 0.489 30.173 29.700 -0.028 0.000 1.052 252 E HN 0.385 nan 8.360 nan 0.000 0.487 253 L N 0.186 121.417 121.223 0.013 0.000 2.253 253 L HA 0.096 4.437 4.340 0.001 0.000 0.205 253 L C 1.802 178.802 176.870 0.217 0.000 1.078 253 L CA 1.250 56.166 54.840 0.127 0.000 0.805 253 L CB 0.023 42.159 42.059 0.129 0.000 0.963 253 L HN 0.067 nan 8.230 nan 0.000 0.459 254 M N -0.125 119.563 119.600 0.146 0.000 2.192 254 M HA -0.193 4.287 4.480 0.001 0.000 0.256 254 M C 1.892 178.316 176.300 0.207 0.000 1.076 254 M CA 1.568 56.962 55.300 0.157 0.000 1.075 254 M CB -1.941 30.502 32.600 -0.262 0.000 1.368 254 M HN 0.390 nan 8.290 nan 0.000 0.406 255 S N 0.126 115.898 115.700 0.121 0.000 2.723 255 S HA 0.019 4.490 4.470 0.001 0.000 0.231 255 S C 1.814 176.467 174.600 0.089 0.000 0.967 255 S CA 0.407 58.693 58.200 0.144 0.000 0.958 255 S CB -0.380 62.870 63.200 0.084 0.000 0.778 255 S HN 0.406 nan 8.310 nan 0.000 0.537 256 S N 1.380 117.118 115.700 0.063 0.000 2.456 256 S HA 0.164 4.634 4.470 0.001 0.000 0.224 256 S C 1.574 176.123 174.600 -0.084 0.000 1.035 256 S CA -0.042 58.163 58.200 0.009 0.000 0.940 256 S CB -0.172 63.068 63.200 0.067 0.000 0.799 256 S HN 0.402 nan 8.310 nan 0.000 0.508 257 L N 2.787 123.914 121.223 -0.160 0.000 2.141 257 L HA 0.043 4.384 4.340 0.001 0.000 0.209 257 L C 1.281 178.093 176.870 -0.096 0.000 1.094 257 L CA 1.188 55.916 54.840 -0.187 0.000 0.763 257 L CB -0.553 41.369 42.059 -0.227 0.000 0.908 257 L HN 0.268 nan 8.230 nan 0.000 0.437 258 V N -1.362 118.527 119.914 -0.042 0.000 2.670 258 V HA 0.565 4.685 4.120 0.001 0.000 0.344 258 V C 0.525 176.611 176.094 -0.013 0.000 1.648 258 V CA 0.104 62.390 62.300 -0.022 0.000 1.673 258 V CB -2.267 29.568 31.823 0.020 0.000 1.382 258 V HN 0.328 nan 8.190 nan 0.000 0.503 259 A N 0.000 122.803 122.820 -0.028 0.000 2.254 259 A HA 0.000 4.321 4.320 0.001 0.000 0.244 259 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 259 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486