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 3kra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY 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 0.000 176.521 176.300 0.369 0.000 1.140 1 M CA 0.000 55.453 55.300 0.255 0.000 0.988 1 M CB 0.000 32.748 32.600 0.247 0.000 1.302 2 Q N -0.411 119.572 119.800 0.304 0.000 2.506 2 Q HA 0.262 4.602 4.340 0.001 0.000 0.239 2 Q C -1.881 174.260 176.000 0.235 0.000 0.782 2 Q CA 0.109 56.091 55.803 0.299 0.000 0.972 2 Q CB -0.810 28.025 28.738 0.162 0.000 1.304 2 Q HN 0.586 nan 8.270 nan 0.000 0.534 3 P HA -0.171 nan 4.420 nan 0.000 0.217 3 P C 1.446 178.775 177.300 0.048 0.000 1.150 3 P CA 1.128 64.279 63.100 0.085 0.000 0.832 3 P CB -0.231 31.503 31.700 0.056 0.000 0.787 4 Y N 0.090 120.309 120.300 -0.135 0.000 2.097 4 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 4 Y C 2.331 178.011 175.900 -0.367 0.000 1.152 4 Y CA 1.675 59.578 58.100 -0.329 0.000 1.136 4 Y CB -1.236 36.885 38.460 -0.566 0.000 0.975 4 Y HN -0.166 nan 8.280 nan 0.000 0.498 5 W N -0.007 121.329 121.300 0.060 0.000 2.358 5 W HA -0.142 4.518 4.660 0.001 0.000 0.303 5 W C 2.727 179.190 176.519 -0.093 0.000 1.208 5 W CA 1.604 58.923 57.345 -0.044 0.000 1.274 5 W CB -0.867 28.628 29.460 0.059 0.000 1.138 5 W HN 0.149 nan 8.180 nan 0.000 0.515 6 A N 0.468 123.367 122.820 0.131 0.000 1.969 6 A HA -0.010 4.310 4.320 0.001 0.000 0.218 6 A C 2.068 179.635 177.584 -0.029 0.000 1.169 6 A CA 2.030 54.101 52.037 0.057 0.000 0.635 6 A CB -1.131 17.904 19.000 0.058 0.000 0.810 6 A HN 0.199 nan 8.150 nan 0.000 0.445 7 A N -0.418 122.342 122.820 -0.099 0.000 2.014 7 A HA 0.061 4.382 4.320 0.001 0.000 0.218 7 A C 2.042 179.520 177.584 -0.176 0.000 1.163 7 A CA 1.164 53.123 52.037 -0.130 0.000 0.652 7 A CB -0.472 18.440 19.000 -0.146 0.000 0.808 7 A HN 0.484 nan 8.150 nan 0.000 0.449 8 I N -0.558 119.855 120.570 -0.262 0.000 2.202 8 I HA -0.224 3.947 4.170 0.001 0.000 0.242 8 I C 2.515 178.566 176.117 -0.110 0.000 1.091 8 I CA 1.350 62.504 61.300 -0.243 0.000 1.368 8 I CB -0.270 37.549 38.000 -0.302 0.000 1.058 8 I HN 0.413 nan 8.210 nan 0.000 0.410 9 E N 0.766 120.932 120.200 -0.057 0.000 2.077 9 E HA -0.225 4.126 4.350 0.001 0.000 0.193 9 E C 2.312 178.892 176.600 -0.033 0.000 0.989 9 E CA 1.329 57.713 56.400 -0.027 0.000 0.800 9 E CB -0.159 29.544 29.700 0.005 0.000 0.746 9 E HN 0.502 nan 8.360 nan 0.000 0.452 10 A N 1.507 124.306 122.820 -0.036 0.000 1.972 10 A HA -0.206 4.114 4.320 0.001 0.000 0.219 10 A C 1.659 179.228 177.584 -0.024 0.000 1.169 10 A CA 1.638 53.657 52.037 -0.029 0.000 0.635 10 A CB -0.279 18.702 19.000 -0.031 0.000 0.810 10 A HN 0.089 nan 8.150 nan 0.000 0.446 11 D N -0.060 120.315 120.400 -0.042 0.000 2.144 11 D HA -0.078 4.563 4.640 0.001 0.000 0.200 11 D C 1.794 178.101 176.300 0.013 0.000 0.978 11 D CA 0.967 54.950 54.000 -0.027 0.000 0.833 11 D CB -0.252 40.506 40.800 -0.071 0.000 0.961 11 D HN 0.528 nan 8.370 nan 0.000 0.470 12 I N 0.689 121.254 120.570 -0.008 0.000 2.202 12 I HA -0.210 3.961 4.170 0.001 0.000 0.242 12 I C 2.414 178.588 176.117 0.095 0.000 1.091 12 I CA 1.017 62.333 61.300 0.026 0.000 1.368 12 I CB -0.164 37.819 38.000 -0.028 0.000 1.058 12 I HN -0.000 nan 8.210 nan 0.000 0.410 13 E N 1.418 121.648 120.200 0.050 0.000 2.077 13 E HA -0.300 4.050 4.350 0.001 0.000 0.193 13 E C 2.386 179.042 176.600 0.093 0.000 0.989 13 E CA 1.326 57.784 56.400 0.096 0.000 0.800 13 E CB -0.069 29.649 29.700 0.029 0.000 0.746 13 E HN 0.322 nan 8.360 nan 0.000 0.452 14 R N -0.502 120.031 120.500 0.054 0.000 2.120 14 R HA -0.218 4.123 4.340 0.001 0.000 0.234 14 R C 2.270 178.632 176.300 0.103 0.000 1.123 14 R CA 1.633 57.758 56.100 0.043 0.000 0.975 14 R CB -0.519 29.798 30.300 0.029 0.000 0.866 14 R HN 0.349 nan 8.270 nan 0.000 0.446 15 Y N 0.889 121.205 120.300 0.027 0.000 2.220 15 Y HA -0.082 4.469 4.550 0.001 0.000 0.291 15 Y C 1.855 177.814 175.900 0.097 0.000 1.129 15 Y CA 1.473 59.599 58.100 0.043 0.000 1.161 15 Y CB -0.106 38.365 38.460 0.019 0.000 0.997 15 Y HN 0.012 nan 8.280 nan 0.000 0.522 16 L N 0.317 121.668 121.223 0.213 0.000 2.017 16 L HA -0.251 4.090 4.340 0.001 0.000 0.208 16 L C 2.462 179.477 176.870 0.241 0.000 1.073 16 L CA 1.790 56.756 54.840 0.211 0.000 0.745 16 L CB -0.490 41.757 42.059 0.312 0.000 0.894 16 L HN 0.141 nan 8.230 nan 0.000 0.432 17 K N -0.065 120.460 120.400 0.209 0.000 2.103 17 K HA -0.245 4.075 4.320 0.001 0.000 0.207 17 K C 2.167 178.810 176.600 0.072 0.000 1.048 17 K CA 1.417 57.756 56.287 0.087 0.000 0.930 17 K CB -0.060 32.371 32.500 -0.114 0.000 0.716 17 K HN 0.151 nan 8.250 nan 0.000 0.444 18 K N 0.220 120.621 120.400 0.002 0.000 2.103 18 K HA -0.055 4.265 4.320 0.001 0.000 0.204 18 K C 1.765 178.332 176.600 -0.055 0.000 1.052 18 K CA 1.409 57.673 56.287 -0.040 0.000 0.945 18 K CB 0.153 32.606 32.500 -0.077 0.000 0.722 18 K HN -0.043 nan 8.250 nan 0.000 0.443 19 S N 0.420 116.064 115.700 -0.094 0.000 2.436 19 S HA 0.099 4.569 4.470 0.001 0.000 0.228 19 S C 0.691 175.401 174.600 0.182 0.000 1.014 19 S CA 0.417 58.628 58.200 0.019 0.000 0.950 19 S CB 0.128 63.291 63.200 -0.061 0.000 0.784 19 S HN 0.222 nan 8.310 nan 0.000 0.504 20 I N 2.416 123.074 120.570 0.147 0.000 2.428 20 I HA 0.214 4.384 4.170 0.001 0.000 0.279 20 I C -0.771 175.453 176.117 0.178 0.000 1.040 20 I CA -0.147 61.221 61.300 0.113 0.000 1.171 20 I CB 1.327 39.416 38.000 0.148 0.000 1.312 20 I HN -0.130 nan 8.210 nan 0.000 0.470 21 T N 6.731 121.290 114.554 0.008 0.000 2.743 21 T HA 0.467 4.818 4.350 0.001 0.000 0.292 21 T C 0.469 175.075 174.700 -0.156 0.000 0.972 21 T CA -0.381 61.685 62.100 -0.056 0.000 0.967 21 T CB 0.647 69.438 68.868 -0.128 0.000 0.926 21 T HN 0.269 nan 8.240 nan 0.000 0.459 22 I N 5.650 126.166 120.570 -0.089 0.000 2.668 22 I HA 0.196 4.366 4.170 0.001 0.000 0.285 22 I C 0.952 176.981 176.117 -0.147 0.000 1.168 22 I CA 0.311 61.565 61.300 -0.076 0.000 1.424 22 I CB -0.015 37.922 38.000 -0.106 0.000 1.377 22 I HN 0.660 nan 8.210 nan 0.000 0.560 23 R N 5.434 125.828 120.500 -0.177 0.000 2.741 23 R HA 0.562 4.903 4.340 0.001 0.000 0.274 23 R C -3.227 173.042 176.300 -0.053 0.000 1.029 23 R CA -1.831 54.158 56.100 -0.184 0.000 0.880 23 R CB 0.487 30.583 30.300 -0.340 0.000 1.264 23 R HN 0.081 nan 8.270 nan 0.000 0.465 24 P HA 0.166 nan 4.420 nan 0.000 0.271 24 P C -2.316 175.096 177.300 0.187 0.000 1.216 24 P CA -0.859 62.288 63.100 0.078 0.000 0.771 24 P CB 0.218 31.939 31.700 0.035 0.000 0.864 25 P HA 0.103 nan 4.420 nan 0.000 0.287 25 P C 0.496 177.924 177.300 0.213 0.000 1.281 25 P CA -0.126 63.075 63.100 0.169 0.000 0.781 25 P CB 1.167 32.926 31.700 0.098 0.000 0.903 26 E N 2.606 122.890 120.200 0.140 0.000 2.268 26 E HA -0.117 4.233 4.350 0.001 0.000 0.195 26 E C 1.179 177.835 176.600 0.093 0.000 0.995 26 E CA 1.622 58.102 56.400 0.134 0.000 0.836 26 E CB -0.317 29.435 29.700 0.086 0.000 0.763 26 E HN 0.541 nan 8.360 nan 0.000 0.491 27 T N -2.187 112.401 114.554 0.056 0.000 2.929 27 T HA -0.061 4.289 4.350 0.001 0.000 0.271 27 T C 1.967 176.627 174.700 -0.067 0.000 1.085 27 T CA 1.219 63.329 62.100 0.015 0.000 1.125 27 T CB -0.149 68.726 68.868 0.012 0.000 0.874 27 T HN -0.029 nan 8.240 nan 0.000 0.494 28 V N -0.324 119.533 119.914 -0.095 0.000 2.436 28 V HA 0.204 4.324 4.120 0.001 0.000 0.240 28 V C 2.135 178.035 176.094 -0.322 0.000 1.040 28 V CA 0.787 62.918 62.300 -0.282 0.000 1.052 28 V CB -0.649 30.880 31.823 -0.491 0.000 0.707 28 V HN 0.382 nan 8.190 nan 0.000 0.469 29 F N 1.479 121.394 119.950 -0.059 0.000 2.456 29 F HA 0.133 4.661 4.527 0.001 0.000 0.298 29 F C 2.338 178.138 175.800 0.000 0.000 1.104 29 F CA 1.081 59.054 58.000 -0.045 0.000 1.435 29 F CB -0.849 38.126 39.000 -0.041 0.000 1.078 29 F HN 0.198 nan 8.300 nan 0.000 0.546 30 G N 1.526 110.414 108.800 0.146 0.000 2.480 30 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 30 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 30 G C -0.573 174.396 174.900 0.115 0.000 1.200 30 G CA 0.793 45.984 45.100 0.152 0.000 0.782 30 G HN 0.208 nan 8.290 nan 0.000 0.554 31 P HA -0.049 nan 4.420 nan 0.000 0.220 31 P C 2.029 179.262 177.300 -0.112 0.000 1.152 31 P CA 0.923 63.722 63.100 -0.503 0.000 0.812 31 P CB -0.093 30.942 31.700 -1.108 0.000 0.792 32 M N -0.982 118.564 119.600 -0.091 0.000 2.080 32 M HA -0.207 4.274 4.480 0.001 0.000 0.260 32 M C 2.477 178.807 176.300 0.050 0.000 1.068 32 M CA 1.808 57.070 55.300 -0.064 0.000 1.109 32 M CB -0.716 31.809 32.600 -0.125 0.000 1.342 32 M HN -0.025 nan 8.290 nan 0.000 0.405 33 H N -1.323 117.807 119.070 0.100 0.000 2.299 33 H HA -0.216 4.340 4.556 0.001 0.000 0.302 33 H C 1.967 177.478 175.328 0.306 0.000 1.078 33 H CA 2.442 58.629 56.048 0.231 0.000 1.323 33 H CB -0.437 29.492 29.762 0.277 0.000 1.381 33 H HN 0.584 nan 8.280 nan 0.000 0.498 34 H N 0.612 119.928 119.070 0.410 0.000 2.289 34 H HA -0.107 4.449 4.556 0.001 0.000 0.296 34 H C 2.644 178.108 175.328 0.226 0.000 1.091 34 H CA 2.256 58.529 56.048 0.375 0.000 1.274 34 H CB -0.492 29.534 29.762 0.440 0.000 1.364 34 H HN 0.257 nan 8.280 nan 0.000 0.490 35 L N -0.656 120.625 121.223 0.097 0.000 2.131 35 L HA -0.150 4.190 4.340 0.001 0.000 0.210 35 L C 2.479 179.260 176.870 -0.149 0.000 1.092 35 L CA 1.515 56.340 54.840 -0.025 0.000 0.759 35 L CB -0.476 41.619 42.059 0.060 0.000 0.903 35 L HN 0.373 nan 8.230 nan 0.000 0.435 36 T N -0.419 113.987 114.554 -0.246 0.000 2.777 36 T HA -0.130 4.220 4.350 0.001 0.000 0.266 36 T C 1.409 175.784 174.700 -0.541 0.000 1.040 36 T CA 1.482 63.318 62.100 -0.441 0.000 1.141 36 T CB -0.215 68.219 68.868 -0.725 0.000 0.868 36 T HN 0.195 nan 8.240 nan 0.000 0.444 37 F N 0.554 120.459 119.950 -0.076 0.000 2.754 37 F HA 0.395 4.922 4.527 0.001 0.000 0.297 37 F C 2.294 178.024 175.800 -0.116 0.000 1.122 37 F CA -0.049 57.897 58.000 -0.092 0.000 1.400 37 F CB -0.119 38.804 39.000 -0.129 0.000 1.117 37 F HN 0.087 nan 8.300 nan 0.000 0.587 38 A N 0.450 123.202 122.820 -0.113 0.000 2.072 38 A HA 0.398 4.718 4.320 0.001 0.000 0.216 38 A C 1.490 178.976 177.584 -0.162 0.000 1.156 38 A CA 0.529 52.474 52.037 -0.153 0.000 0.701 38 A CB -0.749 18.081 19.000 -0.284 0.000 0.816 38 A HN 0.130 nan 8.150 nan 0.000 0.458 39 A N 1.503 124.193 122.820 -0.217 0.000 2.440 39 A HA 0.532 4.852 4.320 0.001 0.000 0.251 39 A C -2.063 175.374 177.584 -0.245 0.000 1.089 39 A CA -1.274 50.461 52.037 -0.503 0.000 0.779 39 A CB -0.140 18.568 19.000 -0.486 0.000 1.022 39 A HN 0.322 nan 8.150 nan 0.000 0.492 40 P HA 0.306 nan 4.420 nan 0.000 0.272 40 P C -0.039 177.361 177.300 0.167 0.000 1.240 40 P CA -0.040 63.038 63.100 -0.036 0.000 0.791 40 P CB 0.699 32.374 31.700 -0.043 0.000 0.978 41 A N 1.140 124.021 122.820 0.102 0.000 2.425 41 A HA 0.380 4.700 4.320 0.001 0.000 0.242 41 A C 0.493 178.067 177.584 -0.018 0.000 1.077 41 A CA 0.304 52.398 52.037 0.094 0.000 0.781 41 A CB -0.477 18.533 19.000 0.016 0.000 1.020 41 A HN 0.578 nan 8.150 nan 0.000 0.494 42 T N 0.160 114.653 114.554 -0.103 0.000 2.841 42 T HA 0.504 4.854 4.350 0.001 0.000 0.283 42 T C 0.944 175.534 174.700 -0.183 0.000 1.000 42 T CA 0.110 62.039 62.100 -0.285 0.000 0.977 42 T CB 1.190 69.689 68.868 -0.615 0.000 0.979 42 T HN 1.234 nan 8.240 nan 0.000 0.446 43 A N 3.577 126.306 122.820 -0.151 0.000 2.178 43 A HA 0.244 4.565 4.320 0.001 0.000 0.218 43 A C 2.428 179.813 177.584 -0.330 0.000 1.157 43 A CA 1.696 53.652 52.037 -0.135 0.000 0.689 43 A CB -0.905 18.105 19.000 0.018 0.000 0.787 43 A HN 1.117 nan 8.150 nan 0.000 0.465 44 A N -0.371 122.045 122.820 -0.674 0.000 1.933 44 A HA -0.074 4.247 4.320 0.001 0.000 0.218 44 A C 2.419 179.871 177.584 -0.220 0.000 1.175 44 A CA 2.020 53.702 52.037 -0.592 0.000 0.628 44 A CB -0.669 18.014 19.000 -0.529 0.000 0.814 44 A HN 0.461 nan 8.150 nan 0.000 0.444 45 S N -0.712 114.899 115.700 -0.148 0.000 2.371 45 S HA -0.101 4.370 4.470 0.001 0.000 0.224 45 S C 2.048 176.629 174.600 -0.031 0.000 1.029 45 S CA 1.611 59.776 58.200 -0.060 0.000 0.978 45 S CB -0.479 62.712 63.200 -0.015 0.000 0.833 45 S HN 0.673 nan 8.310 nan 0.000 0.466 46 T N 2.704 117.252 114.554 -0.010 0.000 2.708 46 T HA -0.017 4.333 4.350 0.001 0.000 0.266 46 T C 1.720 176.502 174.700 0.136 0.000 1.037 46 T CA 0.885 63.030 62.100 0.076 0.000 1.146 46 T CB -0.413 68.544 68.868 0.148 0.000 0.865 46 T HN 0.099 nan 8.240 nan 0.000 0.435 47 L N 0.921 122.208 121.223 0.107 0.000 2.127 47 L HA -0.053 4.287 4.340 0.001 0.000 0.211 47 L C 2.678 179.605 176.870 0.096 0.000 1.089 47 L CA 1.247 56.178 54.840 0.152 0.000 0.757 47 L CB -1.090 41.028 42.059 0.099 0.000 0.899 47 L HN 0.427 nan 8.230 nan 0.000 0.434 48 C N -0.976 118.343 119.300 0.032 0.000 2.436 48 C HA -0.168 4.292 4.460 0.001 0.000 0.277 48 C C 2.755 177.748 174.990 0.004 0.000 1.241 48 C CA 0.864 59.887 59.018 0.008 0.000 1.721 48 C CB -0.933 26.793 27.740 -0.023 0.000 2.043 48 C HN 0.540 nan 8.230 nan 0.000 0.472 49 L N 1.048 122.266 121.223 -0.009 0.000 2.056 49 L HA -0.048 4.293 4.340 0.001 0.000 0.207 49 L C 3.047 179.918 176.870 0.002 0.000 1.078 49 L CA 1.644 56.464 54.840 -0.033 0.000 0.749 49 L CB -1.030 40.980 42.059 -0.082 0.000 0.901 49 L HN 0.448 nan 8.230 nan 0.000 0.433 50 A N 0.263 123.119 122.820 0.060 0.000 1.933 50 A HA -0.161 4.159 4.320 0.001 0.000 0.218 50 A C 2.532 180.156 177.584 0.066 0.000 1.175 50 A CA 1.755 53.866 52.037 0.124 0.000 0.628 50 A CB -0.576 18.619 19.000 0.325 0.000 0.814 50 A HN 0.410 nan 8.150 nan 0.000 0.444 51 A N -1.232 121.617 122.820 0.050 0.000 1.898 51 A HA -0.174 4.146 4.320 0.001 0.000 0.216 51 A C 2.380 179.953 177.584 -0.018 0.000 1.181 51 A CA 1.573 53.604 52.037 -0.009 0.000 0.620 51 A CB -1.374 17.636 19.000 0.016 0.000 0.819 51 A HN 0.763 nan 8.150 nan 0.000 0.442 52 C N 0.015 119.314 119.300 -0.001 0.000 2.432 52 C HA -0.121 4.339 4.460 0.001 0.000 0.277 52 C C 2.591 177.579 174.990 -0.004 0.000 1.249 52 C CA 1.612 60.628 59.018 -0.003 0.000 1.725 52 C CB -1.294 26.438 27.740 -0.014 0.000 2.028 52 C HN 0.695 nan 8.230 nan 0.000 0.477 53 E N 0.141 120.339 120.200 -0.002 0.000 2.106 53 E HA -0.190 4.161 4.350 0.001 0.000 0.192 53 E C 2.188 178.776 176.600 -0.019 0.000 0.984 53 E CA 1.105 57.506 56.400 0.000 0.000 0.806 53 E CB -0.409 29.310 29.700 0.032 0.000 0.750 53 E HN 0.714 nan 8.360 nan 0.000 0.458 54 L N 1.478 122.671 121.223 -0.050 0.000 2.043 54 L HA -0.161 4.179 4.340 0.001 0.000 0.212 54 L C 2.370 179.220 176.870 -0.033 0.000 1.075 54 L CA 1.455 56.232 54.840 -0.105 0.000 0.752 54 L CB -0.133 41.785 42.059 -0.235 0.000 0.891 54 L HN 0.131 nan 8.230 nan 0.000 0.432 55 V N -3.162 116.758 119.914 0.010 0.000 3.623 55 V HA 0.367 4.487 4.120 0.001 0.000 0.271 55 V C 1.299 177.436 176.094 0.071 0.000 1.248 55 V CA 0.625 62.989 62.300 0.107 0.000 1.156 55 V CB -0.264 31.639 31.823 0.132 0.000 0.870 55 V HN 0.616 nan 8.190 nan 0.000 0.453 56 G N -0.924 107.897 108.800 0.035 0.000 2.201 56 G HA2 -0.095 3.866 3.960 0.001 0.000 0.212 56 G HA3 -0.095 3.866 3.960 0.001 0.000 0.212 56 G C 0.597 175.505 174.900 0.013 0.000 0.994 56 G CA -0.116 44.998 45.100 0.024 0.000 0.644 56 G HN 1.335 nan 8.290 nan 0.000 0.508 57 G N -0.180 108.627 108.800 0.011 0.000 2.572 57 G HA2 0.475 4.435 3.960 0.001 0.000 0.261 57 G HA3 0.475 4.435 3.960 0.001 0.000 0.261 57 G C -0.342 174.555 174.900 -0.005 0.000 1.197 57 G CA 0.516 45.617 45.100 0.003 0.000 0.870 57 G HN 0.414 nan 8.290 nan 0.000 0.548 58 D N -1.242 119.152 120.400 -0.011 0.000 2.302 58 D HA 0.131 4.771 4.640 0.001 0.000 0.248 58 D C 1.629 177.910 176.300 -0.030 0.000 1.094 58 D CA -0.529 53.460 54.000 -0.017 0.000 0.897 58 D CB 1.058 41.847 40.800 -0.017 0.000 1.200 58 D HN 0.363 nan 8.370 nan 0.000 0.429 59 R N 1.866 122.343 120.500 -0.038 0.000 2.119 59 R HA -0.192 4.148 4.340 0.001 0.000 0.246 59 R C 1.550 177.801 176.300 -0.082 0.000 1.146 59 R CA 1.828 57.891 56.100 -0.062 0.000 0.962 59 R CB -0.236 30.020 30.300 -0.074 0.000 0.863 59 R HN 0.433 nan 8.270 nan 0.000 0.442 60 S N 0.526 116.183 115.700 -0.072 0.000 2.442 60 S HA -0.138 4.333 4.470 0.001 0.000 0.236 60 S C 1.594 176.141 174.600 -0.089 0.000 1.007 60 S CA 1.129 59.276 58.200 -0.088 0.000 0.965 60 S CB -0.064 63.105 63.200 -0.051 0.000 0.773 60 S HN 0.480 nan 8.310 nan 0.000 0.504 61 Q N -0.004 119.759 119.800 -0.062 0.000 2.364 61 Q HA 0.066 4.406 4.340 0.001 0.000 0.207 61 Q C 1.717 177.678 176.000 -0.064 0.000 0.970 61 Q CA 1.128 56.901 55.803 -0.050 0.000 0.888 61 Q CB -0.091 28.629 28.738 -0.029 0.000 0.951 61 Q HN 0.558 nan 8.270 nan 0.000 0.469 62 A N -0.485 122.283 122.820 -0.086 0.000 2.431 62 A HA 0.111 4.432 4.320 0.001 0.000 0.239 62 A C 1.547 179.040 177.584 -0.152 0.000 1.230 62 A CA -0.193 51.789 52.037 -0.092 0.000 0.928 62 A CB 0.096 19.056 19.000 -0.066 0.000 1.006 62 A HN 0.219 nan 8.150 nan 0.000 0.520 63 M N 0.578 120.038 119.600 -0.234 0.000 2.132 63 M HA 0.021 4.502 4.480 0.001 0.000 0.263 63 M C 2.016 178.024 176.300 -0.487 0.000 1.065 63 M CA 1.957 57.007 55.300 -0.417 0.000 1.122 63 M CB -0.590 31.646 32.600 -0.606 0.000 1.365 63 M HN 0.371 nan 8.290 nan 0.000 0.411 64 A N -0.281 122.324 122.820 -0.358 0.000 1.933 64 A HA 0.071 4.391 4.320 0.001 0.000 0.218 64 A C 2.364 179.883 177.584 -0.109 0.000 1.175 64 A CA 1.990 53.923 52.037 -0.173 0.000 0.628 64 A CB -1.374 17.596 19.000 -0.050 0.000 0.814 64 A HN 0.642 nan 8.150 nan 0.000 0.444 65 A N -0.167 122.591 122.820 -0.103 0.000 1.898 65 A HA 0.212 4.533 4.320 0.001 0.000 0.216 65 A C 2.501 180.042 177.584 -0.072 0.000 1.181 65 A CA 1.920 53.915 52.037 -0.071 0.000 0.620 65 A CB -0.994 17.978 19.000 -0.047 0.000 0.819 65 A HN 1.029 nan 8.150 nan 0.000 0.442 66 A N -0.106 122.661 122.820 -0.089 0.000 1.933 66 A HA 0.162 4.483 4.320 0.001 0.000 0.218 66 A C 2.480 180.053 177.584 -0.019 0.000 1.175 66 A CA 2.057 54.056 52.037 -0.063 0.000 0.628 66 A CB -0.943 18.006 19.000 -0.084 0.000 0.814 66 A HN 1.012 nan 8.150 nan 0.000 0.444 67 A N -0.124 122.685 122.820 -0.019 0.000 1.898 67 A HA 0.182 4.502 4.320 0.001 0.000 0.216 67 A C 2.507 180.125 177.584 0.057 0.000 1.181 67 A CA 2.013 54.110 52.037 0.100 0.000 0.620 67 A CB -1.019 18.143 19.000 0.269 0.000 0.819 67 A HN 1.054 nan 8.150 nan 0.000 0.442 68 A N -0.113 122.681 122.820 -0.042 0.000 1.933 68 A HA -0.082 4.239 4.320 0.001 0.000 0.218 68 A C 2.107 179.610 177.584 -0.135 0.000 1.175 68 A CA 1.522 53.465 52.037 -0.156 0.000 0.628 68 A CB -0.598 18.248 19.000 -0.257 0.000 0.814 68 A HN 0.505 nan 8.150 nan 0.000 0.444 69 I N -1.397 119.131 120.570 -0.071 0.000 2.252 69 I HA -0.256 3.915 4.170 0.001 0.000 0.245 69 I C 2.497 178.609 176.117 -0.008 0.000 1.102 69 I CA 1.775 63.045 61.300 -0.050 0.000 1.385 69 I CB -0.437 37.538 38.000 -0.043 0.000 1.064 69 I HN 0.584 nan 8.210 nan 0.000 0.414 70 H N 1.343 120.394 119.070 -0.031 0.000 2.353 70 H HA -0.139 4.418 4.556 0.001 0.000 0.300 70 H C 2.114 177.445 175.328 0.006 0.000 1.090 70 H CA 1.775 57.835 56.048 0.020 0.000 1.327 70 H CB -0.160 29.601 29.762 -0.002 0.000 1.383 70 H HN 0.174 nan 8.280 nan 0.000 0.508 71 L N -0.658 120.484 121.223 -0.136 0.000 2.046 71 L HA -0.169 4.172 4.340 0.001 0.000 0.208 71 L C 2.603 179.345 176.870 -0.213 0.000 1.077 71 L CA 1.102 55.829 54.840 -0.188 0.000 0.747 71 L CB -0.489 41.533 42.059 -0.060 0.000 0.896 71 L HN 0.200 nan 8.230 nan 0.000 0.432 72 V N -0.370 119.442 119.914 -0.170 0.000 2.295 72 V HA -0.342 3.778 4.120 0.001 0.000 0.246 72 V C 2.535 178.564 176.094 -0.108 0.000 1.049 72 V CA 2.285 64.507 62.300 -0.131 0.000 1.024 72 V CB -0.749 31.017 31.823 -0.095 0.000 0.648 72 V HN 0.587 nan 8.190 nan 0.000 0.447 73 H N 0.886 119.847 119.070 -0.182 0.000 2.353 73 H HA -0.101 4.455 4.556 0.000 0.000 0.300 73 H C 2.078 177.307 175.328 -0.164 0.000 1.090 73 H CA 2.123 58.084 56.048 -0.145 0.000 1.327 73 H CB -0.353 29.323 29.762 -0.144 0.000 1.383 73 H HN 0.323 nan 8.280 nan 0.000 0.508 74 A N 1.199 123.653 122.820 -0.610 0.000 1.902 74 A HA -0.049 4.272 4.320 0.001 0.000 0.217 74 A C 2.689 180.097 177.584 -0.294 0.000 1.181 74 A CA 1.885 53.574 52.037 -0.581 0.000 0.623 74 A CB -1.466 17.196 19.000 -0.563 0.000 0.818 74 A HN 0.679 nan 8.150 nan 0.000 0.443 75 A N -0.123 122.533 122.820 -0.272 0.000 1.902 75 A HA 0.127 4.447 4.320 0.001 0.000 0.217 75 A C 2.508 179.915 177.584 -0.296 0.000 1.181 75 A CA 2.212 54.071 52.037 -0.297 0.000 0.623 75 A CB -1.035 17.785 19.000 -0.300 0.000 0.818 75 A HN 1.093 nan 8.150 nan 0.000 0.443 76 A N -1.619 121.093 122.820 -0.181 0.000 1.933 76 A HA -0.104 4.216 4.320 0.001 0.000 0.218 76 A C 2.138 179.718 177.584 -0.007 0.000 1.175 76 A CA 1.652 53.643 52.037 -0.075 0.000 0.628 76 A CB -0.787 18.194 19.000 -0.032 0.000 0.814 76 A HN 0.759 nan 8.150 nan 0.000 0.444 77 Y N 0.526 120.733 120.300 -0.155 0.000 2.145 77 Y HA -0.177 4.374 4.550 0.000 0.000 0.286 77 Y C 2.321 178.303 175.900 0.136 0.000 1.145 77 Y CA 2.018 60.103 58.100 -0.025 0.000 1.148 77 Y CB -0.325 38.009 38.460 -0.210 0.000 0.981 77 Y HN 0.063 nan 8.280 nan 0.000 0.507 78 V N 0.422 120.422 119.914 0.143 0.000 2.261 78 V HA -0.373 3.747 4.120 0.001 0.000 0.246 78 V C 2.204 178.402 176.094 0.173 0.000 1.047 78 V CA 2.538 64.921 62.300 0.140 0.000 1.015 78 V CB -0.933 30.955 31.823 0.108 0.000 0.642 78 V HN 0.553 nan 8.190 nan 0.000 0.446 79 H N 0.190 119.261 119.070 0.002 0.000 2.387 79 H HA -0.185 4.372 4.556 0.000 0.000 0.299 79 H C 2.375 177.661 175.328 -0.071 0.000 1.090 79 H CA 1.419 57.452 56.048 -0.025 0.000 1.332 79 H CB 0.162 29.910 29.762 -0.025 0.000 1.386 79 H HN 0.695 nan 8.280 nan 0.000 0.516 80 E N 0.607 120.801 120.200 -0.011 0.000 2.347 80 E HA -0.150 4.200 4.350 0.001 0.000 0.196 80 E C 0.736 177.114 176.600 -0.370 0.000 1.008 80 E CA 1.166 57.449 56.400 -0.194 0.000 0.852 80 E CB -0.037 29.499 29.700 -0.273 0.000 0.783 80 E HN 0.632 nan 8.360 nan 0.000 0.505 81 H N -0.012 119.013 119.070 -0.076 0.000 2.549 81 H HA 0.320 4.877 4.556 0.001 0.000 0.279 81 H C -0.119 175.232 175.328 0.038 0.000 1.018 81 H CA -0.470 55.560 56.048 -0.030 0.000 1.175 81 H CB 0.329 30.038 29.762 -0.089 0.000 1.485 81 H HN 0.030 nan 8.280 nan 0.000 0.543 82 L N 3.540 124.796 121.223 0.055 0.000 2.525 82 L HA 0.057 4.398 4.340 0.001 0.000 0.278 82 L C -1.769 175.052 176.870 -0.082 0.000 1.218 82 L CA -1.500 53.317 54.840 -0.038 0.000 0.878 82 L CB 0.369 42.396 42.059 -0.054 0.000 1.127 82 L HN 0.058 nan 8.230 nan 0.000 0.492 83 P HA 0.195 nan 4.420 nan 0.000 0.277 83 P C -0.665 176.590 177.300 -0.075 0.000 1.354 83 P CA -0.085 62.949 63.100 -0.110 0.000 0.891 83 P CB 0.298 31.903 31.700 -0.158 0.000 1.058 84 L N 2.671 123.863 121.223 -0.051 0.000 2.421 84 L HA 0.312 4.653 4.340 0.001 0.000 0.263 84 L C 2.019 178.870 176.870 -0.033 0.000 1.122 84 L CA -0.344 54.470 54.840 -0.045 0.000 0.804 84 L CB 0.527 42.562 42.059 -0.040 0.000 1.150 84 L HN 0.272 nan 8.230 nan 0.000 0.457 85 T N -4.160 110.377 114.554 -0.029 0.000 3.060 85 T HA -0.009 4.342 4.350 0.001 0.000 0.249 85 T C 0.658 175.349 174.700 -0.016 0.000 1.079 85 T CA 0.338 62.425 62.100 -0.022 0.000 1.013 85 T CB -0.169 68.687 68.868 -0.021 0.000 0.975 85 T HN 0.731 nan 8.240 nan 0.000 0.518 86 D N 0.378 120.768 120.400 -0.016 0.000 2.440 86 D HA 0.243 4.884 4.640 0.001 0.000 0.216 86 D C 1.462 177.757 176.300 -0.009 0.000 1.150 86 D CA 0.038 54.031 54.000 -0.011 0.000 0.832 86 D CB -0.569 40.224 40.800 -0.011 0.000 0.992 86 D HN 0.437 nan 8.370 nan 0.000 0.502 87 G N 1.028 109.822 108.800 -0.009 0.000 2.225 87 G HA2 -0.362 3.599 3.960 0.001 0.000 0.267 87 G HA3 -0.362 3.599 3.960 0.001 0.000 0.267 87 G C 1.043 175.939 174.900 -0.007 0.000 1.024 87 G CA 0.923 46.019 45.100 -0.007 0.000 0.784 87 G HN 0.653 nan 8.290 nan 0.000 0.507 88 S N -1.454 114.241 115.700 -0.008 0.000 2.496 88 S HA 0.216 4.686 4.470 0.001 0.000 0.224 88 S C 1.007 175.604 174.600 -0.005 0.000 0.996 88 S CA 0.943 59.141 58.200 -0.004 0.000 0.927 88 S CB 0.491 63.691 63.200 0.000 0.000 0.774 88 S HN 0.746 nan 8.310 nan 0.000 0.524 89 R N 2.237 122.731 120.500 -0.010 0.000 2.500 89 R HA 0.370 4.710 4.340 0.001 0.000 0.299 89 R C -3.054 173.239 176.300 -0.012 0.000 1.038 89 R CA -1.831 54.261 56.100 -0.014 0.000 0.903 89 R CB 1.317 31.604 30.300 -0.022 0.000 1.177 89 R HN 0.146 nan 8.270 nan 0.000 0.455 90 P HA -0.017 nan 4.420 nan 0.000 0.264 90 P C -0.083 177.220 177.300 0.006 0.000 1.193 90 P CA -0.172 62.929 63.100 0.002 0.000 0.763 90 P CB 0.867 32.571 31.700 0.005 0.000 0.810 91 V N 3.412 123.336 119.914 0.017 0.000 2.673 91 V HA -0.030 4.091 4.120 0.001 0.000 0.303 91 V C 1.486 177.610 176.094 0.050 0.000 1.046 91 V CA 0.123 62.446 62.300 0.038 0.000 1.126 91 V CB 0.133 31.985 31.823 0.049 0.000 0.934 91 V HN 0.851 nan 8.190 nan 0.000 0.487 92 S N 4.177 119.925 115.700 0.079 0.000 2.563 92 S HA 0.078 4.548 4.470 0.001 0.000 0.284 92 S C 0.908 175.560 174.600 0.087 0.000 1.331 92 S CA 0.020 58.280 58.200 0.100 0.000 1.047 92 S CB 0.634 63.954 63.200 0.201 0.000 0.859 92 S HN 0.767 nan 8.310 nan 0.000 0.514 93 K N 2.781 123.222 120.400 0.068 0.000 1.974 93 K HA -0.106 4.214 4.320 0.001 0.000 0.232 93 K C -1.781 174.849 176.600 0.050 0.000 1.027 93 K CA 1.435 57.749 56.287 0.046 0.000 1.049 93 K CB -1.484 31.038 32.500 0.035 0.000 0.732 93 K HN 0.609 nan 8.250 nan 0.000 0.452 94 P HA 0.182 nan 4.420 nan 0.000 0.282 94 P C -1.705 175.624 177.300 0.049 0.000 1.262 94 P CA -0.147 62.977 63.100 0.041 0.000 0.773 94 P CB 1.757 33.477 31.700 0.033 0.000 0.879 95 A N 4.706 127.555 122.820 0.047 0.000 2.450 95 A HA 0.394 4.715 4.320 0.001 0.000 0.255 95 A C 0.726 178.301 177.584 -0.014 0.000 1.096 95 A CA -0.525 51.548 52.037 0.061 0.000 0.778 95 A CB -0.563 18.486 19.000 0.082 0.000 1.031 95 A HN 0.687 nan 8.150 nan 0.000 0.494 96 I N -0.356 120.153 120.570 -0.101 0.000 3.138 96 I HA 0.330 4.500 4.170 0.001 0.000 0.288 96 I C 0.022 175.937 176.117 -0.336 0.000 1.148 96 I CA -0.851 60.309 61.300 -0.233 0.000 1.315 96 I CB 0.404 38.161 38.000 -0.404 0.000 1.426 96 I HN 0.455 nan 8.210 nan 0.000 0.615 97 Q N 1.728 121.345 119.800 -0.305 0.000 2.260 97 Q HA 0.412 4.752 4.340 0.001 0.000 0.238 97 Q C -0.873 174.822 176.000 -0.508 0.000 0.948 97 Q CA -0.154 55.481 55.803 -0.280 0.000 0.895 97 Q CB 0.930 29.612 28.738 -0.094 0.000 1.218 97 Q HN 0.605 nan 8.270 nan 0.000 0.470 98 H N 1.230 120.332 119.070 0.054 0.000 2.887 98 H HA 0.154 4.710 4.556 0.001 0.000 0.300 98 H C 0.419 175.754 175.328 0.013 0.000 1.038 98 H CA -0.279 55.813 56.048 0.074 0.000 1.352 98 H CB 1.273 31.076 29.762 0.069 0.000 1.473 98 H HN 0.603 nan 8.280 nan 0.000 0.503 99 K N 2.785 123.209 120.400 0.041 0.000 2.148 99 K HA -0.037 4.283 4.320 0.001 0.000 0.204 99 K C -0.447 175.906 176.600 -0.411 0.000 1.050 99 K CA 1.164 57.295 56.287 -0.259 0.000 0.942 99 K CB 0.412 32.579 32.500 -0.556 0.000 0.724 99 K HN 0.276 nan 8.250 nan 0.000 0.446 100 Y N -0.402 119.946 120.300 0.080 0.000 2.528 100 Y HA 0.439 4.989 4.550 0.001 0.000 0.335 100 Y C 0.891 176.834 175.900 0.072 0.000 1.093 100 Y CA -0.919 57.218 58.100 0.062 0.000 1.134 100 Y CB 1.296 39.797 38.460 0.069 0.000 1.253 100 Y HN -0.012 nan 8.280 nan 0.000 0.478 101 G N 1.080 110.004 108.800 0.205 0.000 2.699 101 G HA2 0.199 4.160 3.960 0.001 0.000 0.246 101 G HA3 0.199 4.160 3.960 0.001 0.000 0.246 101 G C -2.003 172.940 174.900 0.073 0.000 1.219 101 G CA -0.968 44.192 45.100 0.100 0.000 0.866 101 G HN 0.455 nan 8.290 nan 0.000 0.572 102 P HA -0.133 nan 4.420 nan 0.000 0.216 102 P C 1.654 178.952 177.300 -0.003 0.000 1.153 102 P CA 1.389 64.472 63.100 -0.027 0.000 0.848 102 P CB 0.081 31.743 31.700 -0.064 0.000 0.787 103 N N -0.290 118.411 118.700 0.001 0.000 2.120 103 N HA -0.121 4.619 4.740 0.001 0.000 0.188 103 N C 1.530 177.044 175.510 0.007 0.000 1.024 103 N CA 1.427 54.475 53.050 -0.002 0.000 0.852 103 N CB -1.738 36.748 38.487 -0.003 0.000 1.003 103 N HN 0.025 nan 8.380 nan 0.000 0.424 104 V N 1.137 121.066 119.914 0.025 0.000 2.358 104 V HA -0.149 3.972 4.120 0.001 0.000 0.246 104 V C 2.364 178.459 176.094 0.002 0.000 1.047 104 V CA 1.685 63.984 62.300 -0.002 0.000 1.035 104 V CB -0.622 31.210 31.823 0.014 0.000 0.658 104 V HN 0.324 nan 8.190 nan 0.000 0.452 105 E N -0.174 120.067 120.200 0.069 0.000 2.077 105 E HA -0.246 4.104 4.350 0.001 0.000 0.193 105 E C 2.150 178.831 176.600 0.135 0.000 0.989 105 E CA 1.458 57.925 56.400 0.112 0.000 0.800 105 E CB -0.215 29.580 29.700 0.159 0.000 0.746 105 E HN 0.460 nan 8.360 nan 0.000 0.452 106 L N 1.086 122.364 121.223 0.092 0.000 1.994 106 L HA -0.183 4.157 4.340 0.001 0.000 0.208 106 L C 2.149 179.129 176.870 0.183 0.000 1.071 106 L CA 1.581 56.473 54.840 0.087 0.000 0.745 106 L CB -0.342 41.677 42.059 -0.067 0.000 0.892 106 L HN 0.084 nan 8.230 nan 0.000 0.431 107 L N -1.007 120.254 121.223 0.063 0.000 2.046 107 L HA -0.212 4.128 4.340 0.001 0.000 0.208 107 L C 2.395 179.270 176.870 0.007 0.000 1.077 107 L CA 1.808 56.665 54.840 0.028 0.000 0.747 107 L CB -1.147 40.899 42.059 -0.021 0.000 0.896 107 L HN 0.316 nan 8.230 nan 0.000 0.432 108 T N -0.346 114.195 114.554 -0.021 0.000 2.746 108 T HA -0.129 4.221 4.350 0.001 0.000 0.267 108 T C 1.859 176.521 174.700 -0.064 0.000 1.039 108 T CA 1.326 63.380 62.100 -0.077 0.000 1.142 108 T CB -0.575 68.227 68.868 -0.110 0.000 0.866 108 T HN 0.570 nan 8.240 nan 0.000 0.444 109 G N 1.616 110.397 108.800 -0.033 0.000 2.422 109 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 109 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 109 G C 1.252 176.064 174.900 -0.147 0.000 1.146 109 G CA 0.865 45.831 45.100 -0.225 0.000 0.769 109 G HN 0.389 nan 8.290 nan 0.000 0.547 110 D N 0.433 120.851 120.400 0.029 0.000 2.264 110 D HA -0.016 4.624 4.640 0.001 0.000 0.208 110 D C 2.531 178.838 176.300 0.013 0.000 0.966 110 D CA 1.080 55.111 54.000 0.052 0.000 0.864 110 D CB -0.345 40.506 40.800 0.085 0.000 0.933 110 D HN 0.361 nan 8.370 nan 0.000 0.499 111 G N 0.032 108.816 108.800 -0.026 0.000 2.539 111 G HA2 -0.030 3.931 3.960 0.001 0.000 0.215 111 G HA3 -0.030 3.931 3.960 0.001 0.000 0.215 111 G C 1.707 176.599 174.900 -0.014 0.000 1.141 111 G CA -0.157 44.920 45.100 -0.038 0.000 0.806 111 G HN 0.217 nan 8.290 nan 0.000 0.533 112 I N 0.502 121.046 120.570 -0.044 0.000 2.286 112 I HA -0.106 4.064 4.170 0.001 0.000 0.245 112 I C 2.705 178.829 176.117 0.012 0.000 1.104 112 I CA 0.320 61.608 61.300 -0.020 0.000 1.397 112 I CB -0.050 37.892 38.000 -0.098 0.000 1.072 112 I HN -0.009 nan 8.210 nan 0.000 0.417 113 V N 2.216 122.116 119.914 -0.025 0.000 2.255 113 V HA -0.182 3.939 4.120 0.001 0.000 0.247 113 V C -0.251 175.862 176.094 0.033 0.000 1.051 113 V CA 2.258 64.542 62.300 -0.026 0.000 1.018 113 V CB -2.127 29.713 31.823 0.029 0.000 0.641 113 V HN 0.359 nan 8.190 nan 0.000 0.445 114 P HA -0.211 nan 4.420 nan 0.000 0.220 114 P C 1.761 179.178 177.300 0.194 0.000 1.148 114 P CA 1.538 64.785 63.100 0.246 0.000 0.803 114 P CB -0.194 31.622 31.700 0.193 0.000 0.782 115 F N 1.477 121.426 119.950 -0.001 0.000 2.202 115 F HA -0.096 4.431 4.527 0.001 0.000 0.301 115 F C 2.346 178.118 175.800 -0.047 0.000 1.082 115 F CA 1.488 59.486 58.000 -0.004 0.000 1.313 115 F CB -0.598 38.396 39.000 -0.009 0.000 1.024 115 F HN -0.077 nan 8.300 nan 0.000 0.495 116 G N -0.100 108.573 108.800 -0.211 0.000 2.421 116 G HA2 -0.291 3.669 3.960 0.001 0.000 0.216 116 G HA3 -0.291 3.669 3.960 0.001 0.000 0.216 116 G C 1.381 176.030 174.900 -0.418 0.000 1.171 116 G CA 0.948 45.806 45.100 -0.404 0.000 0.775 116 G HN 0.350 nan 8.290 nan 0.000 0.543 117 F N 0.948 120.859 119.950 -0.064 0.000 2.234 117 F HA 0.083 4.610 4.527 0.001 0.000 0.299 117 F C 2.484 178.238 175.800 -0.077 0.000 1.087 117 F CA 1.048 59.017 58.000 -0.052 0.000 1.340 117 F CB -0.469 38.519 39.000 -0.020 0.000 1.031 117 F HN 0.278 nan 8.300 nan 0.000 0.500 118 E N 0.784 121.004 120.200 0.033 0.000 2.051 118 E HA -0.198 4.153 4.350 0.001 0.000 0.192 118 E C 2.229 178.741 176.600 -0.146 0.000 0.991 118 E CA 1.181 57.561 56.400 -0.032 0.000 0.799 118 E CB -0.260 29.426 29.700 -0.024 0.000 0.748 118 E HN 0.395 nan 8.360 nan 0.000 0.449 119 L N 0.530 121.545 121.223 -0.346 0.000 2.042 119 L HA -0.222 4.118 4.340 0.001 0.000 0.210 119 L C 2.667 179.485 176.870 -0.086 0.000 1.076 119 L CA 0.944 55.620 54.840 -0.273 0.000 0.749 119 L CB -0.374 41.482 42.059 -0.340 0.000 0.893 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 L N -0.557 120.630 121.223 -0.061 0.000 2.017 120 L HA -0.218 4.122 4.340 0.001 0.000 0.208 120 L C 2.861 179.745 176.870 0.024 0.000 1.073 120 L CA 1.354 56.196 54.840 0.003 0.000 0.745 120 L CB -0.681 41.410 42.059 0.053 0.000 0.894 120 L HN 0.241 nan 8.230 nan 0.000 0.432 121 A N 0.021 122.865 122.820 0.039 0.000 1.902 121 A HA -0.141 4.179 4.320 0.001 0.000 0.217 121 A C 2.334 179.931 177.584 0.022 0.000 1.181 121 A CA 1.744 53.803 52.037 0.036 0.000 0.623 121 A CB -1.255 17.772 19.000 0.045 0.000 0.818 121 A HN 0.468 nan 8.150 nan 0.000 0.443 122 G N -0.350 108.456 108.800 0.011 0.000 2.534 122 G HA2 -0.053 3.907 3.960 0.001 0.000 0.217 122 G HA3 -0.053 3.907 3.960 0.001 0.000 0.217 122 G C 1.679 176.592 174.900 0.021 0.000 1.128 122 G CA 1.353 46.461 45.100 0.014 0.000 0.784 122 G HN 0.845 nan 8.290 nan 0.000 0.542 123 S N -0.228 115.485 115.700 0.022 0.000 2.561 123 S HA 0.166 4.637 4.470 0.001 0.000 0.225 123 S C 0.821 175.433 174.600 0.020 0.000 0.977 123 S CA -0.300 57.917 58.200 0.029 0.000 0.926 123 S CB 0.005 63.219 63.200 0.024 0.000 0.769 123 S HN -0.028 nan 8.310 nan 0.000 0.533 124 V N 3.509 123.433 119.914 0.018 0.000 2.493 124 V HA 0.098 4.218 4.120 0.001 0.000 0.292 124 V C 0.280 176.383 176.094 0.015 0.000 1.016 124 V CA 0.133 62.442 62.300 0.015 0.000 1.097 124 V CB 0.328 32.160 31.823 0.015 0.000 0.947 124 V HN 0.425 nan 8.190 nan 0.000 0.479 125 D N 8.445 128.852 120.400 0.012 0.000 2.313 125 D HA 0.243 4.883 4.640 0.001 0.000 0.239 125 D C -1.197 175.109 176.300 0.010 0.000 1.142 125 D CA -2.110 51.897 54.000 0.012 0.000 0.847 125 D CB 2.031 42.837 40.800 0.010 0.000 1.082 125 D HN 0.282 nan 8.370 nan 0.000 0.480 126 P HA -0.054 nan 4.420 nan 0.000 0.228 126 P C 0.674 177.979 177.300 0.008 0.000 1.151 126 P CA 0.373 63.479 63.100 0.009 0.000 0.770 126 P CB 0.306 32.012 31.700 0.010 0.000 0.786 127 A N -0.479 122.345 122.820 0.008 0.000 2.251 127 A HA 0.086 4.406 4.320 0.001 0.000 0.209 127 A C 0.992 178.580 177.584 0.006 0.000 1.187 127 A CA 0.166 52.207 52.037 0.007 0.000 0.823 127 A CB -0.196 18.808 19.000 0.007 0.000 0.846 127 A HN -0.013 nan 8.150 nan 0.000 0.486 128 R N 0.501 121.005 120.500 0.006 0.000 2.275 128 R HA 0.242 4.583 4.340 0.001 0.000 0.326 128 R C 0.924 177.228 176.300 0.005 0.000 0.973 128 R CA 0.449 56.552 56.100 0.005 0.000 0.854 128 R CB 0.333 30.636 30.300 0.005 0.000 1.156 128 R HN 0.407 nan 8.270 nan 0.000 0.487 129 T N -2.046 112.511 114.554 0.005 0.000 2.929 129 T HA -0.097 4.253 4.350 0.001 0.000 0.271 129 T C 0.718 175.421 174.700 0.005 0.000 1.085 129 T CA 1.094 63.196 62.100 0.005 0.000 1.125 129 T CB 0.104 68.974 68.868 0.004 0.000 0.874 129 T HN 0.272 nan 8.240 nan 0.000 0.494 130 D N 0.952 121.355 120.400 0.005 0.000 2.354 130 D HA 0.071 4.711 4.640 0.001 0.000 0.209 130 D C 1.406 177.710 176.300 0.006 0.000 1.015 130 D CA 0.229 54.233 54.000 0.006 0.000 0.867 130 D CB -0.134 40.670 40.800 0.006 0.000 0.933 130 D HN 0.338 nan 8.370 nan 0.000 0.520 131 D N 0.927 121.331 120.400 0.006 0.000 2.092 131 D HA -0.122 4.519 4.640 0.001 0.000 0.193 131 D C -0.758 175.547 176.300 0.008 0.000 0.994 131 D CA 1.114 55.118 54.000 0.007 0.000 0.828 131 D CB -1.223 39.581 40.800 0.007 0.000 0.963 131 D HN 0.215 nan 8.370 nan 0.000 0.450 132 P HA -0.111 nan 4.420 nan 0.000 0.214 132 P C 0.909 178.214 177.300 0.008 0.000 1.163 132 P CA 1.401 64.506 63.100 0.008 0.000 0.889 132 P CB 0.039 31.743 31.700 0.007 0.000 0.790 133 D N -0.852 119.552 120.400 0.007 0.000 2.104 133 D HA -0.146 4.495 4.640 0.001 0.000 0.194 133 D C 2.077 178.382 176.300 0.010 0.000 0.994 133 D CA 1.181 55.186 54.000 0.007 0.000 0.830 133 D CB -0.475 40.329 40.800 0.007 0.000 0.959 133 D HN 0.207 nan 8.370 nan 0.000 0.452 134 R N 0.022 120.529 120.500 0.010 0.000 2.073 134 R HA -0.033 4.307 4.340 0.001 0.000 0.229 134 R C 2.283 178.593 176.300 0.016 0.000 1.120 134 R CA 0.529 56.636 56.100 0.012 0.000 0.967 134 R CB -0.082 30.224 30.300 0.010 0.000 0.862 134 R HN 0.157 nan 8.270 nan 0.000 0.436 135 I N 0.988 121.567 120.570 0.016 0.000 2.226 135 I HA -0.206 3.964 4.170 0.001 0.000 0.245 135 I C 2.299 178.434 176.117 0.030 0.000 1.100 135 I CA 0.968 62.281 61.300 0.023 0.000 1.374 135 I CB -1.026 36.987 38.000 0.021 0.000 1.057 135 I HN 0.149 nan 8.210 nan 0.000 0.413 136 L N 0.992 122.227 121.223 0.020 0.000 2.017 136 L HA -0.175 4.165 4.340 0.001 0.000 0.208 136 L C 2.746 179.625 176.870 0.016 0.000 1.073 136 L CA 1.811 56.659 54.840 0.014 0.000 0.745 136 L CB -0.719 41.343 42.059 0.004 0.000 0.894 136 L HN 0.108 nan 8.230 nan 0.000 0.432 137 R N -1.093 119.417 120.500 0.016 0.000 2.091 137 R HA -0.150 4.191 4.340 0.001 0.000 0.238 137 R C 2.107 178.424 176.300 0.028 0.000 1.136 137 R CA 1.905 58.016 56.100 0.018 0.000 0.959 137 R CB -0.318 29.992 30.300 0.017 0.000 0.856 137 R HN 0.370 nan 8.270 nan 0.000 0.437 138 V N 0.957 120.893 119.914 0.035 0.000 2.427 138 V HA -0.229 3.891 4.120 0.001 0.000 0.248 138 V C 2.222 178.370 176.094 0.089 0.000 1.051 138 V CA 1.606 63.935 62.300 0.049 0.000 1.048 138 V CB -0.291 31.555 31.823 0.038 0.000 0.666 138 V HN 0.343 nan 8.190 nan 0.000 0.456 139 I N -0.500 120.130 120.570 0.100 0.000 2.286 139 I HA -0.245 3.925 4.170 0.001 0.000 0.248 139 I C 2.237 178.410 176.117 0.092 0.000 1.115 139 I CA 1.674 63.074 61.300 0.165 0.000 1.392 139 I CB -0.229 37.826 38.000 0.091 0.000 1.065 139 I HN 0.246 nan 8.210 nan 0.000 0.418 140 I N 0.314 120.903 120.570 0.031 0.000 2.179 140 I HA -0.263 3.907 4.170 0.001 0.000 0.242 140 I C 2.588 178.726 176.117 0.036 0.000 1.088 140 I CA 1.242 62.546 61.300 0.007 0.000 1.357 140 I CB -0.384 37.614 38.000 -0.002 0.000 1.051 140 I HN 0.207 nan 8.210 nan 0.000 0.409 141 E N 0.804 121.033 120.200 0.048 0.000 2.058 141 E HA -0.218 4.132 4.350 0.001 0.000 0.194 141 E C 2.297 178.938 176.600 0.068 0.000 0.997 141 E CA 1.529 57.957 56.400 0.046 0.000 0.801 141 E CB -0.264 29.460 29.700 0.040 0.000 0.746 141 E HN 0.540 nan 8.360 nan 0.000 0.450 142 I N 1.409 122.047 120.570 0.113 0.000 2.202 142 I HA -0.248 3.922 4.170 0.001 0.000 0.242 142 I C 2.654 178.897 176.117 0.209 0.000 1.091 142 I CA 1.345 62.732 61.300 0.144 0.000 1.368 142 I CB -0.426 37.668 38.000 0.157 0.000 1.058 142 I HN 0.068 nan 8.210 nan 0.000 0.410 143 S N 0.904 116.766 115.700 0.272 0.000 2.399 143 S HA -0.161 4.309 4.470 0.001 0.000 0.231 143 S C 2.103 176.754 174.600 0.084 0.000 1.022 143 S CA 0.748 59.067 58.200 0.198 0.000 0.983 143 S CB -0.452 62.711 63.200 -0.062 0.000 0.803 143 S HN 0.373 nan 8.310 nan 0.000 0.480 144 R N 1.376 121.907 120.500 0.053 0.000 2.062 144 R HA 0.096 4.437 4.340 0.001 0.000 0.231 144 R C 2.807 179.123 176.300 0.026 0.000 1.136 144 R CA 1.322 57.437 56.100 0.025 0.000 0.948 144 R CB -0.803 29.506 30.300 0.014 0.000 0.845 144 R HN 0.559 nan 8.270 nan 0.000 0.430 145 A N 0.327 123.167 122.820 0.033 0.000 1.972 145 A HA -0.069 4.251 4.320 0.001 0.000 0.219 145 A C 2.074 179.669 177.584 0.019 0.000 1.169 145 A CA 1.694 53.742 52.037 0.018 0.000 0.635 145 A CB -0.611 18.401 19.000 0.020 0.000 0.810 145 A HN 0.483 nan 8.150 nan 0.000 0.446 146 G N -0.963 107.865 108.800 0.045 0.000 3.042 146 G HA2 0.410 4.370 3.960 0.001 0.000 0.212 146 G HA3 0.410 4.370 3.960 0.001 0.000 0.212 146 G C 0.702 175.624 174.900 0.038 0.000 1.166 146 G CA 0.609 45.734 45.100 0.041 0.000 0.767 146 G HN 0.715 nan 8.290 nan 0.000 0.546 147 G N 0.435 109.253 108.800 0.030 0.000 2.525 147 G HA2 0.467 4.427 3.960 0.001 0.000 0.287 147 G HA3 0.467 4.427 3.960 0.001 0.000 0.287 147 G C -0.660 174.242 174.900 0.003 0.000 1.350 147 G CA -0.639 44.473 45.100 0.019 0.000 1.039 147 G HN -0.055 nan 8.290 nan 0.000 0.513 148 P HA -0.089 nan 4.420 nan 0.000 0.219 148 P C 0.738 178.030 177.300 -0.013 0.000 1.146 148 P CA 1.315 64.406 63.100 -0.016 0.000 0.808 148 P CB 0.340 32.026 31.700 -0.023 0.000 0.779 149 E N -0.757 119.438 120.200 -0.008 0.000 2.476 149 E HA 0.194 4.544 4.350 0.001 0.000 0.196 149 E C 1.390 177.980 176.600 -0.017 0.000 1.029 149 E CA -0.138 56.260 56.400 -0.004 0.000 0.896 149 E CB 0.362 30.063 29.700 0.001 0.000 1.012 149 E HN 0.271 nan 8.360 nan 0.000 0.475 150 G N 0.955 109.741 108.800 -0.022 0.000 3.345 150 G HA2 0.030 3.990 3.960 0.001 0.000 0.202 150 G HA3 0.030 3.990 3.960 0.001 0.000 0.202 150 G C 0.960 175.824 174.900 -0.059 0.000 1.740 150 G CA -0.243 44.832 45.100 -0.041 0.000 0.806 150 G HN 0.047 nan 8.290 nan 0.000 0.718 151 M N -0.006 119.563 119.600 -0.052 0.000 2.144 151 M HA -0.039 4.442 4.480 0.001 0.000 0.260 151 M C 2.458 178.725 176.300 -0.055 0.000 1.067 151 M CA 1.529 56.786 55.300 -0.072 0.000 1.095 151 M CB -0.359 32.212 32.600 -0.048 0.000 1.365 151 M HN 0.363 nan 8.290 nan 0.000 0.406 152 I N -0.622 119.935 120.570 -0.023 0.000 2.286 152 I HA -0.286 3.885 4.170 0.001 0.000 0.248 152 I C 2.292 178.421 176.117 0.019 0.000 1.115 152 I CA 1.147 62.446 61.300 -0.001 0.000 1.392 152 I CB -0.401 37.599 38.000 0.000 0.000 1.065 152 I HN 0.297 nan 8.210 nan 0.000 0.418 153 S N 0.660 116.364 115.700 0.008 0.000 2.368 153 S HA -0.129 4.341 4.470 0.001 0.000 0.225 153 S C 2.097 176.729 174.600 0.053 0.000 1.030 153 S CA 1.432 59.663 58.200 0.052 0.000 0.999 153 S CB -0.606 62.615 63.200 0.035 0.000 0.844 153 S HN 0.652 nan 8.310 nan 0.000 0.459 154 G N 1.415 110.188 108.800 -0.045 0.000 2.402 154 G HA2 -0.102 3.859 3.960 0.001 0.000 0.216 154 G HA3 -0.102 3.859 3.960 0.001 0.000 0.216 154 G C 1.342 176.217 174.900 -0.042 0.000 1.162 154 G CA 0.463 45.506 45.100 -0.094 0.000 0.777 154 G HN 0.426 nan 8.290 nan 0.000 0.539 155 L N -0.331 120.873 121.223 -0.032 0.000 2.079 155 L HA -0.108 4.232 4.340 0.001 0.000 0.210 155 L C 2.629 179.535 176.870 0.060 0.000 1.081 155 L CA 1.571 56.408 54.840 -0.005 0.000 0.752 155 L CB -0.420 41.636 42.059 -0.005 0.000 0.896 155 L HN 0.337 nan 8.230 nan 0.000 0.433 156 H N -0.118 118.952 119.070 -0.001 0.000 2.307 156 H HA -0.056 4.500 4.556 0.000 0.000 0.303 156 H C 2.330 177.696 175.328 0.063 0.000 1.073 156 H CA 1.366 57.429 56.048 0.025 0.000 1.338 156 H CB 0.192 29.969 29.762 0.025 0.000 1.389 156 H HN -0.054 nan 8.280 nan 0.000 0.503 157 R N 0.758 121.289 120.500 0.051 0.000 2.148 157 R HA -0.100 4.240 4.340 0.001 0.000 0.227 157 R C 2.235 178.615 176.300 0.134 0.000 1.103 157 R CA 1.121 57.261 56.100 0.065 0.000 0.983 157 R CB -0.494 29.863 30.300 0.095 0.000 0.874 157 R HN 0.631 nan 8.270 nan 0.000 0.451 158 E N 1.407 121.655 120.200 0.080 0.000 2.118 158 E HA -0.197 4.153 4.350 0.001 0.000 0.195 158 E C 1.046 177.703 176.600 0.095 0.000 0.992 158 E CA 1.124 57.589 56.400 0.109 0.000 0.804 158 E CB 0.129 29.863 29.700 0.056 0.000 0.741 158 E HN 0.449 nan 8.360 nan 0.000 0.458 159 E N 0.017 120.230 120.200 0.021 0.000 2.401 159 E HA -0.170 4.180 4.350 0.001 0.000 0.199 159 E C 1.375 177.971 176.600 -0.007 0.000 1.023 159 E CA 0.663 57.059 56.400 -0.007 0.000 0.859 159 E CB 0.011 29.677 29.700 -0.055 0.000 0.780 159 E HN 0.392 nan 8.360 nan 0.000 0.523 160 E N 0.420 120.635 120.200 0.025 0.000 2.474 160 E HA 0.076 4.427 4.350 0.001 0.000 0.194 160 E C 0.336 176.889 176.600 -0.078 0.000 1.041 160 E CA -0.149 56.234 56.400 -0.029 0.000 0.874 160 E CB 0.339 30.033 29.700 -0.009 0.000 0.914 160 E HN 0.209 nan 8.360 nan 0.000 0.498 161 I N 1.842 122.439 120.570 0.045 0.000 2.588 161 I HA -0.006 4.164 4.170 0.001 0.000 0.283 161 I C -0.179 175.962 176.117 0.040 0.000 1.119 161 I CA -0.139 61.187 61.300 0.044 0.000 1.419 161 I CB 0.903 39.010 38.000 0.178 0.000 1.394 161 I HN -0.204 nan 8.210 nan 0.000 0.562 162 V N 5.702 125.633 119.914 0.028 0.000 2.378 162 V HA 0.166 4.286 4.120 0.001 0.000 0.288 162 V C -0.180 176.015 176.094 0.169 0.000 1.016 162 V CA -0.921 61.411 62.300 0.054 0.000 0.840 162 V CB 1.402 33.221 31.823 -0.007 0.000 0.994 162 V HN 0.601 nan 8.190 nan 0.000 0.431 163 D N 3.860 124.351 120.400 0.152 0.000 2.533 163 D HA 0.218 4.858 4.640 0.001 0.000 0.236 163 D C 1.373 177.732 176.300 0.099 0.000 1.137 163 D CA 1.781 55.836 54.000 0.091 0.000 0.867 163 D CB 1.226 41.976 40.800 -0.083 0.000 1.170 163 D HN 0.972 nan 8.370 nan 0.000 0.474 164 G N 3.374 112.285 108.800 0.185 0.000 2.302 164 G HA2 -0.380 3.580 3.960 0.001 0.000 0.263 164 G HA3 -0.380 3.580 3.960 0.001 0.000 0.263 164 G C 0.854 175.827 174.900 0.122 0.000 0.995 164 G CA 0.647 45.830 45.100 0.139 0.000 0.622 164 G HN 0.585 nan 8.290 nan 0.000 0.538 165 N N 0.413 119.179 118.700 0.109 0.000 2.480 165 N HA 0.399 5.139 4.740 0.001 0.000 0.281 165 N C -0.394 175.110 175.510 -0.010 0.000 1.381 165 N CA 0.557 53.630 53.050 0.038 0.000 0.903 165 N CB 0.707 39.201 38.487 0.011 0.000 1.274 165 N HN 0.233 nan 8.380 nan 0.000 0.505 166 T N -0.437 114.105 114.554 -0.019 0.000 2.893 166 T HA 0.374 4.724 4.350 0.001 0.000 0.293 166 T C -0.253 174.409 174.700 -0.063 0.000 1.027 166 T CA -0.695 61.348 62.100 -0.095 0.000 0.988 166 T CB 1.402 70.188 68.868 -0.136 0.000 1.043 166 T HN 0.251 nan 8.240 nan 0.000 0.461 167 S N 2.373 118.058 115.700 -0.025 0.000 2.584 167 S HA 0.258 4.728 4.470 0.001 0.000 0.270 167 S C 1.502 176.124 174.600 0.037 0.000 1.346 167 S CA -0.704 57.507 58.200 0.017 0.000 1.018 167 S CB 0.144 63.369 63.200 0.042 0.000 0.899 167 S HN 0.632 nan 8.310 nan 0.000 0.542 168 L N 0.583 121.821 121.223 0.025 0.000 2.131 168 L HA -0.097 4.243 4.340 0.001 0.000 0.210 168 L C 2.129 179.033 176.870 0.057 0.000 1.092 168 L CA 1.262 56.117 54.840 0.025 0.000 0.759 168 L CB -0.688 41.384 42.059 0.021 0.000 0.903 168 L HN 0.671 nan 8.230 nan 0.000 0.435 169 D N -0.176 120.268 120.400 0.073 0.000 2.117 169 D HA -0.215 4.425 4.640 0.001 0.000 0.197 169 D C 1.925 178.294 176.300 0.115 0.000 0.987 169 D CA 1.250 55.299 54.000 0.082 0.000 0.829 169 D CB -0.117 40.727 40.800 0.072 0.000 0.961 169 D HN 0.208 nan 8.370 nan 0.000 0.460 170 F N 0.804 120.760 119.950 0.010 0.000 2.146 170 F HA -0.059 4.469 4.527 0.000 0.000 0.298 170 F C 2.214 178.047 175.800 0.055 0.000 1.096 170 F CA 0.949 58.966 58.000 0.028 0.000 1.275 170 F CB -0.093 38.900 39.000 -0.013 0.000 1.008 170 F HN -0.131 nan 8.300 nan 0.000 0.480 171 I N 0.202 120.883 120.570 0.185 0.000 2.226 171 I HA -0.284 3.886 4.170 0.001 0.000 0.245 171 I C 2.458 178.592 176.117 0.028 0.000 1.100 171 I CA 1.728 63.075 61.300 0.079 0.000 1.374 171 I CB -0.541 37.441 38.000 -0.029 0.000 1.057 171 I HN 0.240 nan 8.210 nan 0.000 0.413 172 E N 0.400 120.620 120.200 0.033 0.000 2.077 172 E HA -0.302 4.048 4.350 0.001 0.000 0.193 172 E C 2.270 178.871 176.600 0.002 0.000 0.989 172 E CA 1.433 57.847 56.400 0.023 0.000 0.800 172 E CB -0.192 29.530 29.700 0.038 0.000 0.746 172 E HN 0.510 nan 8.360 nan 0.000 0.452 173 Y N 0.679 120.901 120.300 -0.131 0.000 2.181 173 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 173 Y C 2.099 177.881 175.900 -0.196 0.000 1.146 173 Y CA 1.560 59.551 58.100 -0.181 0.000 1.164 173 Y CB -0.301 37.989 38.460 -0.283 0.000 0.982 173 Y HN -0.094 nan 8.280 nan 0.000 0.515 174 V N -1.099 118.707 119.914 -0.179 0.000 2.407 174 V HA -0.376 3.744 4.120 0.001 0.000 0.248 174 V C 2.526 178.534 176.094 -0.142 0.000 1.055 174 V CA 1.878 64.068 62.300 -0.183 0.000 1.049 174 V CB -0.990 30.791 31.823 -0.069 0.000 0.662 174 V HN 0.636 nan 8.190 nan 0.000 0.455 175 C N -0.570 118.703 119.300 -0.046 0.000 2.440 175 C HA -0.119 4.342 4.460 0.001 0.000 0.278 175 C C 2.761 177.737 174.990 -0.024 0.000 1.295 175 C CA 1.180 60.249 59.018 0.084 0.000 1.738 175 C CB -0.841 26.950 27.740 0.086 0.000 1.987 175 C HN 0.599 nan 8.230 nan 0.000 0.492 176 K N 0.797 121.103 120.400 -0.157 0.000 2.097 176 K HA -0.159 4.162 4.320 0.001 0.000 0.206 176 K C 1.961 178.399 176.600 -0.271 0.000 1.049 176 K CA 1.278 57.437 56.287 -0.212 0.000 0.933 176 K CB 0.035 32.380 32.500 -0.258 0.000 0.717 176 K HN 0.302 nan 8.250 nan 0.000 0.442 177 K N 0.824 120.988 120.400 -0.393 0.000 2.067 177 K HA -0.083 4.238 4.320 0.001 0.000 0.203 177 K C 2.020 178.476 176.600 -0.239 0.000 1.048 177 K CA 1.104 57.191 56.287 -0.334 0.000 0.954 177 K CB -0.222 32.028 32.500 -0.418 0.000 0.737 177 K HN 0.155 nan 8.250 nan 0.000 0.444 178 K N -0.299 119.932 120.400 -0.282 0.000 2.057 178 K HA -0.116 4.204 4.320 0.001 0.000 0.206 178 K C 1.404 177.682 176.600 -0.537 0.000 1.050 178 K CA 1.454 57.487 56.287 -0.422 0.000 0.935 178 K CB 0.118 32.275 32.500 -0.572 0.000 0.715 178 K HN 0.112 nan 8.250 nan 0.000 0.439 179 Y N -1.827 118.433 120.300 -0.067 0.000 2.673 179 Y HA 0.243 4.794 4.550 0.001 0.000 0.278 179 Y C 2.295 178.137 175.900 -0.097 0.000 1.127 179 Y CA 0.092 58.154 58.100 -0.063 0.000 1.261 179 Y CB -0.455 37.892 38.460 -0.190 0.000 1.412 179 Y HN 0.073 nan 8.280 nan 0.000 0.496 180 G N 0.855 109.637 108.800 -0.030 0.000 2.476 180 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 180 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 180 G C 1.436 176.310 174.900 -0.044 0.000 1.164 180 G CA 1.379 46.419 45.100 -0.099 0.000 0.768 180 G HN 0.263 nan 8.290 nan 0.000 0.560 181 E N -0.213 119.952 120.200 -0.058 0.000 2.110 181 E HA -0.123 4.227 4.350 0.001 0.000 0.193 181 E C 2.347 178.953 176.600 0.009 0.000 0.988 181 E CA 1.023 57.396 56.400 -0.046 0.000 0.804 181 E CB -0.314 29.346 29.700 -0.066 0.000 0.745 181 E HN 0.485 nan 8.360 nan 0.000 0.458 182 M N 0.084 119.718 119.600 0.058 0.000 2.288 182 M HA -0.058 4.423 4.480 0.001 0.000 0.266 182 M C 1.824 178.170 176.300 0.076 0.000 1.072 182 M CA 1.521 56.861 55.300 0.068 0.000 1.132 182 M CB -0.166 32.483 32.600 0.082 0.000 1.386 182 M HN 0.101 nan 8.290 nan 0.000 0.432 183 H N -1.019 118.035 119.070 -0.027 0.000 2.428 183 H HA 0.052 4.609 4.556 0.000 0.000 0.296 183 H C 1.902 177.211 175.328 -0.032 0.000 1.062 183 H CA 1.090 57.119 56.048 -0.032 0.000 1.350 183 H CB -0.007 29.720 29.762 -0.060 0.000 1.403 183 H HN 0.512 nan 8.280 nan 0.000 0.533 184 A N 0.686 123.547 122.820 0.068 0.000 1.902 184 A HA -0.183 4.137 4.320 0.001 0.000 0.217 184 A C 2.666 180.265 177.584 0.025 0.000 1.181 184 A CA 1.288 53.334 52.037 0.016 0.000 0.623 184 A CB -1.247 17.730 19.000 -0.038 0.000 0.818 184 A HN 0.572 nan 8.150 nan 0.000 0.443 185 C N -0.443 118.868 119.300 0.019 0.000 2.413 185 C HA -0.024 4.436 4.460 0.001 0.000 0.278 185 C C 2.971 177.969 174.990 0.014 0.000 1.224 185 C CA 1.477 60.504 59.018 0.016 0.000 1.732 185 C CB -1.592 26.156 27.740 0.014 0.000 2.050 185 C HN 0.610 nan 8.230 nan 0.000 0.463 186 G N 0.156 108.954 108.800 -0.003 0.000 2.491 186 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 186 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 186 G C 2.010 176.922 174.900 0.020 0.000 1.180 186 G CA 1.535 46.627 45.100 -0.014 0.000 0.774 186 G HN 0.868 nan 8.290 nan 0.000 0.562 187 A N 1.059 123.909 122.820 0.050 0.000 1.902 187 A HA 0.242 4.563 4.320 0.001 0.000 0.217 187 A C 2.850 180.471 177.584 0.061 0.000 1.181 187 A CA 2.472 54.558 52.037 0.082 0.000 0.623 187 A CB -0.866 18.222 19.000 0.148 0.000 0.818 187 A HN 0.895 nan 8.150 nan 0.000 0.443 188 A N -0.885 121.967 122.820 0.053 0.000 1.877 188 A HA -0.179 4.141 4.320 0.001 0.000 0.216 188 A C 2.336 179.942 177.584 0.037 0.000 1.186 188 A CA 1.718 53.783 52.037 0.047 0.000 0.620 188 A CB -1.350 17.674 19.000 0.039 0.000 0.822 188 A HN 0.612 nan 8.150 nan 0.000 0.443 189 C N -0.951 118.365 119.300 0.027 0.000 2.413 189 C HA -0.017 4.444 4.460 0.001 0.000 0.276 189 C C 3.016 178.015 174.990 0.014 0.000 1.236 189 C CA 0.630 59.659 59.018 0.019 0.000 1.735 189 C CB -1.706 26.041 27.740 0.011 0.000 2.031 189 C HN 0.713 nan 8.230 nan 0.000 0.474 190 G N 0.392 109.200 108.800 0.013 0.000 2.440 190 G HA2 -0.099 3.861 3.960 0.001 0.000 0.218 190 G HA3 -0.099 3.861 3.960 0.001 0.000 0.218 190 G C 1.871 176.781 174.900 0.017 0.000 1.154 190 G CA 1.186 46.291 45.100 0.008 0.000 0.767 190 G HN 0.636 nan 8.290 nan 0.000 0.552 191 A N 0.694 123.533 122.820 0.031 0.000 1.877 191 A HA 0.057 4.377 4.320 0.001 0.000 0.216 191 A C 2.417 180.027 177.584 0.045 0.000 1.186 191 A CA 1.319 53.385 52.037 0.048 0.000 0.620 191 A CB -0.364 18.680 19.000 0.074 0.000 0.822 191 A HN 0.375 nan 8.150 nan 0.000 0.443 192 I N -0.363 120.229 120.570 0.036 0.000 2.163 192 I HA -0.273 3.898 4.170 0.001 0.000 0.243 192 I C 2.278 178.408 176.117 0.021 0.000 1.085 192 I CA 1.283 62.600 61.300 0.029 0.000 1.347 192 I CB -0.308 37.707 38.000 0.025 0.000 1.044 192 I HN 0.273 nan 8.210 nan 0.000 0.408 193 L N 0.176 121.407 121.223 0.014 0.000 2.275 193 L HA -0.081 4.260 4.340 0.001 0.000 0.215 193 L C 2.324 179.197 176.870 0.005 0.000 1.119 193 L CA 1.103 55.946 54.840 0.005 0.000 0.790 193 L CB -0.724 41.331 42.059 -0.008 0.000 0.919 193 L HN 0.310 nan 8.230 nan 0.000 0.443 194 G N -1.346 107.462 108.800 0.013 0.000 2.985 194 G HA2 0.248 4.208 3.960 0.001 0.000 0.209 194 G HA3 0.248 4.208 3.960 0.001 0.000 0.209 194 G C 1.194 176.108 174.900 0.023 0.000 1.165 194 G CA 0.449 45.558 45.100 0.015 0.000 0.776 194 G HN 0.467 nan 8.290 nan 0.000 0.541 195 G N -1.019 107.796 108.800 0.025 0.000 2.132 195 G HA2 0.137 4.098 3.960 0.001 0.000 0.228 195 G HA3 0.137 4.098 3.960 0.001 0.000 0.228 195 G C 0.530 175.450 174.900 0.034 0.000 1.000 195 G CA 0.203 45.317 45.100 0.025 0.000 0.693 195 G HN 1.260 nan 8.290 nan 0.000 0.515 196 A N -0.318 122.532 122.820 0.050 0.000 2.386 196 A HA 0.847 5.167 4.320 0.001 0.000 0.246 196 A C 1.073 178.682 177.584 0.042 0.000 1.089 196 A CA 1.028 53.104 52.037 0.065 0.000 0.790 196 A CB 0.437 19.505 19.000 0.115 0.000 1.042 196 A HN 2.121 nan 8.150 nan 0.000 0.497 197 A N -0.169 122.668 122.820 0.027 0.000 2.271 197 A HA 0.523 4.844 4.320 0.001 0.000 0.288 197 A C 1.036 178.632 177.584 0.020 0.000 1.094 197 A CA -0.317 51.727 52.037 0.011 0.000 0.828 197 A CB 0.110 19.104 19.000 -0.011 0.000 1.091 197 A HN 0.838 nan 8.150 nan 0.000 0.493 198 E N 0.464 120.673 120.200 0.015 0.000 2.114 198 E HA -0.256 4.095 4.350 0.001 0.000 0.199 198 E C 1.618 178.232 176.600 0.024 0.000 1.008 198 E CA 1.858 58.271 56.400 0.021 0.000 0.810 198 E CB -0.260 29.448 29.700 0.014 0.000 0.739 198 E HN 0.885 nan 8.360 nan 0.000 0.456 199 E N 0.717 120.919 120.200 0.004 0.000 2.077 199 E HA -0.206 4.144 4.350 0.001 0.000 0.193 199 E C 1.784 178.397 176.600 0.022 0.000 0.989 199 E CA 1.180 57.579 56.400 -0.002 0.000 0.800 199 E CB 0.103 29.779 29.700 -0.040 0.000 0.746 199 E HN 0.340 nan 8.360 nan 0.000 0.452 200 E N 0.413 120.628 120.200 0.025 0.000 2.047 200 E HA -0.158 4.192 4.350 0.001 0.000 0.191 200 E C 2.240 178.976 176.600 0.226 0.000 0.987 200 E CA 1.169 57.667 56.400 0.163 0.000 0.799 200 E CB -0.108 29.721 29.700 0.215 0.000 0.752 200 E HN 0.335 nan 8.360 nan 0.000 0.449 201 I N 1.126 121.777 120.570 0.136 0.000 2.118 201 I HA -0.354 3.816 4.170 0.001 0.000 0.241 201 I C 2.714 178.892 176.117 0.102 0.000 1.070 201 I CA 1.359 62.723 61.300 0.107 0.000 1.327 201 I CB -0.262 37.779 38.000 0.069 0.000 1.034 201 I HN 0.118 nan 8.210 nan 0.000 0.405 202 Q N 1.405 121.257 119.800 0.086 0.000 2.096 202 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 202 Q C 2.072 178.137 176.000 0.108 0.000 0.982 202 Q CA 1.831 57.680 55.803 0.078 0.000 0.850 202 Q CB -0.080 28.693 28.738 0.059 0.000 0.901 202 Q HN 0.354 nan 8.270 nan 0.000 0.422 203 K N -0.381 120.105 120.400 0.144 0.000 2.057 203 K HA -0.094 4.226 4.320 0.001 0.000 0.206 203 K C 2.153 178.877 176.600 0.206 0.000 1.050 203 K CA 1.300 57.698 56.287 0.185 0.000 0.935 203 K CB -0.201 32.437 32.500 0.231 0.000 0.715 203 K HN 0.247 nan 8.250 nan 0.000 0.439 204 L N 0.677 122.014 121.223 0.189 0.000 2.056 204 L HA -0.155 4.185 4.340 0.001 0.000 0.207 204 L C 2.763 179.740 176.870 0.178 0.000 1.078 204 L CA 1.032 55.964 54.840 0.152 0.000 0.749 204 L CB -0.349 41.757 42.059 0.078 0.000 0.901 204 L HN 0.191 nan 8.230 nan 0.000 0.433 205 R N 0.330 120.903 120.500 0.121 0.000 2.083 205 R HA -0.200 4.140 4.340 0.001 0.000 0.237 205 R C 2.102 178.424 176.300 0.038 0.000 1.137 205 R CA 2.017 58.160 56.100 0.071 0.000 0.951 205 R CB -0.154 30.172 30.300 0.044 0.000 0.851 205 R HN 0.392 nan 8.270 nan 0.000 0.434 206 N N 0.207 118.944 118.700 0.061 0.000 2.120 206 N HA -0.189 4.552 4.740 0.001 0.000 0.188 206 N C 1.460 176.991 175.510 0.035 0.000 1.024 206 N CA 1.280 54.325 53.050 -0.009 0.000 0.852 206 N CB -0.573 37.995 38.487 0.134 0.000 1.003 206 N HN 0.209 nan 8.380 nan 0.000 0.424 207 F N 1.493 121.490 119.950 0.079 0.000 2.069 207 F HA -0.065 4.462 4.527 0.000 0.000 0.298 207 F C 2.248 178.088 175.800 0.066 0.000 1.113 207 F CA 1.851 59.925 58.000 0.124 0.000 1.214 207 F CB -0.820 38.229 39.000 0.081 0.000 0.978 207 F HN 0.035 nan 8.300 nan 0.000 0.474 208 G N 0.781 109.593 108.800 0.020 0.000 2.440 208 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 208 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 208 G C 1.612 176.420 174.900 -0.153 0.000 1.154 208 G CA 1.075 46.136 45.100 -0.065 0.000 0.767 208 G HN 0.470 nan 8.290 nan 0.000 0.552 209 L N -0.245 120.854 121.223 -0.207 0.000 1.970 209 L HA -0.065 4.275 4.340 0.001 0.000 0.212 209 L C 2.722 179.383 176.870 -0.348 0.000 1.071 209 L CA 1.806 56.457 54.840 -0.315 0.000 0.751 209 L CB -0.877 40.888 42.059 -0.490 0.000 0.889 209 L HN 0.394 nan 8.230 nan 0.000 0.432 210 Y N -0.917 119.285 120.300 -0.163 0.000 2.181 210 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 210 Y C 2.854 178.586 175.900 -0.281 0.000 1.146 210 Y CA 1.440 59.427 58.100 -0.188 0.000 1.164 210 Y CB -0.447 37.925 38.460 -0.147 0.000 0.982 210 Y HN 0.371 nan 8.280 nan 0.000 0.515 211 Q N 0.682 120.290 119.800 -0.320 0.000 2.050 211 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 211 Q C 2.461 178.259 176.000 -0.337 0.000 0.980 211 Q CA 1.784 57.344 55.803 -0.405 0.000 0.840 211 Q CB -0.654 27.677 28.738 -0.678 0.000 0.898 211 Q HN 0.560 nan 8.270 nan 0.000 0.424 212 G N -0.346 108.220 108.800 -0.389 0.000 2.422 212 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 212 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 212 G C 1.417 176.056 174.900 -0.435 0.000 1.146 212 G CA 1.297 45.924 45.100 -0.788 0.000 0.769 212 G HN 0.407 nan 8.290 nan 0.000 0.547 213 T N 1.048 115.459 114.554 -0.238 0.000 2.746 213 T HA -0.113 4.238 4.350 0.001 0.000 0.267 213 T C 2.260 176.881 174.700 -0.131 0.000 1.039 213 T CA 1.119 63.142 62.100 -0.129 0.000 1.142 213 T CB -0.182 68.649 68.868 -0.063 0.000 0.866 213 T HN 0.130 nan 8.240 nan 0.000 0.444 214 L N 1.069 122.204 121.223 -0.147 0.000 1.994 214 L HA -0.011 4.329 4.340 0.001 0.000 0.208 214 L C 2.587 179.350 176.870 -0.179 0.000 1.071 214 L CA 1.733 56.493 54.840 -0.133 0.000 0.745 214 L CB -0.374 41.608 42.059 -0.128 0.000 0.892 214 L HN 0.024 nan 8.230 nan 0.000 0.431 215 R N -0.490 119.857 120.500 -0.255 0.000 2.105 215 R HA -0.118 4.223 4.340 0.001 0.000 0.239 215 R C 2.107 178.165 176.300 -0.403 0.000 1.135 215 R CA 1.650 57.573 56.100 -0.295 0.000 0.967 215 R CB -0.982 29.122 30.300 -0.326 0.000 0.861 215 R HN 0.487 nan 8.270 nan 0.000 0.442 216 G N -0.096 108.401 108.800 -0.504 0.000 2.394 216 G HA2 -0.259 3.702 3.960 0.001 0.000 0.215 216 G HA3 -0.259 3.702 3.960 0.001 0.000 0.215 216 G C 1.315 176.068 174.900 -0.245 0.000 1.165 216 G CA 0.746 45.436 45.100 -0.685 0.000 0.784 216 G HN 0.293 nan 8.290 nan 0.000 0.535 217 M N 0.380 119.899 119.600 -0.135 0.000 2.089 217 M HA -0.050 4.430 4.480 0.001 0.000 0.257 217 M C 2.578 178.847 176.300 -0.051 0.000 1.071 217 M CA 1.662 56.930 55.300 -0.053 0.000 1.096 217 M CB -0.337 32.231 32.600 -0.053 0.000 1.330 217 M HN 0.241 nan 8.290 nan 0.000 0.403 218 M N -1.064 118.479 119.600 -0.095 0.000 2.132 218 M HA -0.184 4.296 4.480 0.001 0.000 0.263 218 M C 1.856 178.116 176.300 -0.067 0.000 1.065 218 M CA 1.260 56.515 55.300 -0.075 0.000 1.122 218 M CB -0.516 32.028 32.600 -0.093 0.000 1.365 218 M HN 0.133 nan 8.290 nan 0.000 0.411 219 E N 0.137 120.263 120.200 -0.124 0.000 2.204 219 E HA -0.140 4.210 4.350 0.001 0.000 0.195 219 E C 1.768 178.373 176.600 0.008 0.000 0.990 219 E CA 1.220 57.572 56.400 -0.080 0.000 0.821 219 E CB -0.179 29.423 29.700 -0.164 0.000 0.750 219 E HN 0.611 nan 8.360 nan 0.000 0.477 220 M N -0.312 119.309 119.600 0.035 0.000 2.509 220 M HA 0.031 4.512 4.480 0.001 0.000 0.250 220 M C 1.698 178.076 176.300 0.130 0.000 1.132 220 M CA 0.226 55.602 55.300 0.126 0.000 1.080 220 M CB 0.202 32.925 32.600 0.206 0.000 1.408 220 M HN -0.108 nan 8.290 nan 0.000 0.484 221 K N 0.851 121.294 120.400 0.072 0.000 2.218 221 K HA -0.147 4.173 4.320 0.001 0.000 0.205 221 K C 1.304 177.924 176.600 0.034 0.000 1.046 221 K CA 1.115 57.439 56.287 0.061 0.000 0.933 221 K CB -0.368 32.148 32.500 0.026 0.000 0.728 221 K HN 0.463 nan 8.250 nan 0.000 0.454 222 N N 0.255 118.963 118.700 0.013 0.000 2.381 222 N HA -0.074 4.667 4.740 0.001 0.000 0.182 222 N C 1.166 176.640 175.510 -0.061 0.000 1.025 222 N CA 0.996 54.038 53.050 -0.012 0.000 0.888 222 N CB 0.109 38.594 38.487 -0.003 0.000 0.965 222 N HN 0.037 nan 8.380 nan 0.000 0.438 223 S N -0.477 115.145 115.700 -0.130 0.000 2.524 223 S HA 0.106 4.577 4.470 0.001 0.000 0.215 223 S C 0.046 174.274 174.600 -0.621 0.000 0.986 223 S CA -0.197 57.792 58.200 -0.351 0.000 0.911 223 S CB 0.292 63.234 63.200 -0.430 0.000 0.805 223 S HN 0.381 nan 8.310 nan 0.000 0.501 224 H N 1.523 120.609 119.070 0.027 0.000 2.597 224 H HA 0.222 4.778 4.556 0.001 0.000 0.225 224 H C -0.639 174.701 175.328 0.020 0.000 1.422 224 H CA -0.489 55.574 56.048 0.026 0.000 1.335 224 H CB 0.006 29.789 29.762 0.036 0.000 1.783 224 H HN 0.180 nan 8.280 nan 0.000 0.513 225 Q N 1.872 121.711 119.800 0.065 0.000 2.385 225 Q HA -0.020 4.320 4.340 0.001 0.000 0.273 225 Q C 0.406 176.441 176.000 0.059 0.000 1.281 225 Q CA 0.303 56.135 55.803 0.048 0.000 0.952 225 Q CB 0.305 29.056 28.738 0.022 0.000 1.419 225 Q HN 0.417 nan 8.270 nan 0.000 0.472 226 L N 2.576 123.838 121.223 0.066 0.000 3.859 226 L HA 0.218 4.558 4.340 0.001 0.000 0.385 226 L C -0.253 176.643 176.870 0.043 0.000 1.296 226 L CA 0.086 54.958 54.840 0.053 0.000 1.178 226 L CB 0.507 42.606 42.059 0.066 0.000 1.409 226 L HN 0.471 nan 8.230 nan 0.000 0.600 227 I N 1.665 122.259 120.570 0.040 0.000 3.262 227 I HA -0.097 4.073 4.170 0.001 0.000 0.319 227 I C 0.288 176.415 176.117 0.017 0.000 1.159 227 I CA 0.523 61.839 61.300 0.027 0.000 2.207 227 I CB -0.654 37.358 38.000 0.019 0.000 1.674 227 I HN 0.337 nan 8.210 nan 0.000 1.058 228 D N 4.339 124.749 120.400 0.016 0.000 2.383 228 D HA -0.047 4.593 4.640 0.001 0.000 0.252 228 D C 1.160 177.461 176.300 0.003 0.000 1.166 228 D CA 0.134 54.140 54.000 0.010 0.000 0.879 228 D CB 0.925 41.731 40.800 0.011 0.000 1.164 228 D HN 0.409 nan 8.370 nan 0.000 0.462 229 E N 3.109 123.309 120.200 0.001 0.000 2.427 229 E HA -0.138 4.212 4.350 0.001 0.000 0.196 229 E C 0.756 177.352 176.600 -0.007 0.000 1.028 229 E CA 0.227 56.624 56.400 -0.004 0.000 0.864 229 E CB 0.238 29.936 29.700 -0.004 0.000 0.813 229 E HN 0.476 nan 8.360 nan 0.000 0.514 230 N N 0.840 119.538 118.700 -0.004 0.000 2.142 230 N HA -0.128 4.612 4.740 0.001 0.000 0.186 230 N C 1.768 177.273 175.510 -0.009 0.000 1.023 230 N CA 0.884 53.931 53.050 -0.006 0.000 0.852 230 N CB 0.023 38.509 38.487 -0.002 0.000 0.998 230 N HN 0.255 nan 8.380 nan 0.000 0.424 231 I N 1.539 122.106 120.570 -0.006 0.000 2.500 231 I HA -0.072 4.099 4.170 0.001 0.000 0.252 231 I C 2.302 178.409 176.117 -0.017 0.000 1.142 231 I CA 0.471 61.767 61.300 -0.007 0.000 1.451 231 I CB -0.904 37.098 38.000 0.002 0.000 1.093 231 I HN 0.040 nan 8.210 nan 0.000 0.430 232 I N 1.097 121.657 120.570 -0.017 0.000 2.127 232 I HA -0.226 3.944 4.170 0.001 0.000 0.241 232 I C 2.712 178.810 176.117 -0.031 0.000 1.075 232 I CA 1.792 63.077 61.300 -0.025 0.000 1.334 232 I CB -0.948 37.039 38.000 -0.021 0.000 1.040 232 I HN 0.220 nan 8.210 nan 0.000 0.405 233 G N 0.681 109.466 108.800 -0.026 0.000 2.404 233 G HA2 -0.274 3.687 3.960 0.001 0.000 0.215 233 G HA3 -0.274 3.687 3.960 0.001 0.000 0.215 233 G C 1.703 176.575 174.900 -0.046 0.000 1.174 233 G CA 0.699 45.781 45.100 -0.030 0.000 0.780 233 G HN 0.305 nan 8.290 nan 0.000 0.537 234 K N 0.037 120.409 120.400 -0.047 0.000 2.113 234 K HA -0.041 4.279 4.320 0.001 0.000 0.208 234 K C 2.446 178.972 176.600 -0.123 0.000 1.047 234 K CA 1.059 57.305 56.287 -0.068 0.000 0.928 234 K CB -0.240 32.231 32.500 -0.049 0.000 0.716 234 K HN 0.372 nan 8.250 nan 0.000 0.446 235 L N 1.054 122.211 121.223 -0.110 0.000 2.044 235 L HA -0.152 4.189 4.340 0.001 0.000 0.205 235 L C 2.493 179.262 176.870 -0.169 0.000 1.075 235 L CA 1.478 56.224 54.840 -0.157 0.000 0.747 235 L CB -0.427 41.602 42.059 -0.050 0.000 0.903 235 L HN 0.236 nan 8.230 nan 0.000 0.435 236 K N 0.177 120.524 120.400 -0.088 0.000 2.147 236 K HA -0.249 4.071 4.320 0.001 0.000 0.205 236 K C 1.851 178.422 176.600 -0.048 0.000 1.049 236 K CA 1.673 57.932 56.287 -0.045 0.000 0.936 236 K CB -0.352 32.137 32.500 -0.019 0.000 0.722 236 K HN 0.326 nan 8.250 nan 0.000 0.446 237 E N 1.417 121.566 120.200 -0.086 0.000 2.072 237 E HA -0.152 4.198 4.350 0.001 0.000 0.191 237 E C 2.051 178.572 176.600 -0.130 0.000 0.985 237 E CA 0.931 57.283 56.400 -0.080 0.000 0.801 237 E CB -0.022 29.630 29.700 -0.080 0.000 0.750 237 E HN 0.427 nan 8.360 nan 0.000 0.452 238 L N 0.302 121.341 121.223 -0.306 0.000 2.156 238 L HA -0.079 4.261 4.340 0.001 0.000 0.208 238 L C 2.524 179.216 176.870 -0.297 0.000 1.095 238 L CA 0.765 55.296 54.840 -0.515 0.000 0.770 238 L CB -0.311 40.965 42.059 -1.305 0.000 0.914 238 L HN 0.184 nan 8.230 nan 0.000 0.439 239 A N 0.556 123.293 122.820 -0.139 0.000 1.823 239 A HA -0.137 4.183 4.320 0.001 0.000 0.214 239 A C 2.151 179.925 177.584 0.316 0.000 1.225 239 A CA 1.171 53.352 52.037 0.239 0.000 0.604 239 A CB -0.923 18.161 19.000 0.139 0.000 0.878 239 A HN 0.252 nan 8.150 nan 0.000 0.450 240 L N -0.540 120.816 121.223 0.220 0.000 2.034 240 L HA -0.314 4.026 4.340 0.001 0.000 0.217 240 L C 2.664 179.605 176.870 0.117 0.000 1.077 240 L CA 2.140 57.078 54.840 0.164 0.000 0.769 240 L CB -0.741 41.378 42.059 0.100 0.000 0.890 240 L HN 0.616 nan 8.230 nan 0.000 0.435 241 E N 0.388 120.637 120.200 0.080 0.000 2.114 241 E HA -0.264 4.086 4.350 0.001 0.000 0.199 241 E C 2.069 178.725 176.600 0.094 0.000 1.008 241 E CA 1.523 57.962 56.400 0.064 0.000 0.810 241 E CB -0.063 29.650 29.700 0.022 0.000 0.739 241 E HN 0.317 nan 8.360 nan 0.000 0.456 242 E N -0.199 120.090 120.200 0.147 0.000 2.338 242 E HA -0.112 4.239 4.350 0.001 0.000 0.197 242 E C 1.999 178.689 176.600 0.150 0.000 1.007 242 E CA 0.597 57.106 56.400 0.181 0.000 0.849 242 E CB -0.045 29.828 29.700 0.289 0.000 0.774 242 E HN 0.434 nan 8.360 nan 0.000 0.506 243 L N -0.092 121.195 121.223 0.107 0.000 2.341 243 L HA 0.073 4.413 4.340 0.001 0.000 0.214 243 L C 1.383 178.255 176.870 0.004 0.000 1.115 243 L CA 0.108 54.969 54.840 0.034 0.000 0.820 243 L CB -0.295 41.719 42.059 -0.075 0.000 0.944 243 L HN -0.025 nan 8.230 nan 0.000 0.452 244 G N -0.132 108.663 108.800 -0.007 0.000 2.254 244 G HA2 0.330 4.291 3.960 0.001 0.000 0.253 244 G HA3 0.330 4.291 3.960 0.001 0.000 0.253 244 G C 0.897 175.663 174.900 -0.222 0.000 1.246 244 G CA 0.527 45.560 45.100 -0.112 0.000 0.946 244 G HN 0.420 nan 8.290 nan 0.000 0.474 245 G N 0.964 109.403 108.800 -0.602 0.000 2.183 245 G HA2 -0.193 3.767 3.960 0.001 0.000 0.168 245 G HA3 -0.193 3.767 3.960 0.001 0.000 0.168 245 G C 0.391 175.053 174.900 -0.398 0.000 1.008 245 G CA 0.282 45.154 45.100 -0.380 0.000 0.677 245 G HN 0.635 nan 8.290 nan 0.000 0.498 246 F N 1.224 120.910 119.950 -0.440 0.000 2.876 246 F HA 0.332 4.860 4.527 0.000 0.000 0.344 246 F C 1.202 176.915 175.800 -0.146 0.000 1.029 246 F CA -0.546 57.322 58.000 -0.220 0.000 1.154 246 F CB 0.250 39.150 39.000 -0.168 0.000 1.040 246 F HN 0.204 nan 8.300 nan 0.000 0.576 247 H N 0.986 120.146 119.070 0.150 0.000 2.972 247 H HA 0.163 4.720 4.556 0.001 0.000 0.245 247 H C 0.820 176.186 175.328 0.064 0.000 0.753 247 H CA 1.325 57.419 56.048 0.077 0.000 1.475 247 H CB -0.738 29.049 29.762 0.041 0.000 1.257 247 H HN 0.531 nan 8.280 nan 0.000 0.497 248 G N 1.797 110.688 108.800 0.152 0.000 2.352 248 G HA2 0.056 4.016 3.960 0.001 0.000 0.283 248 G HA3 0.056 4.016 3.960 0.001 0.000 0.283 248 G C 0.446 175.360 174.900 0.024 0.000 1.308 248 G CA 0.012 45.156 45.100 0.074 0.000 0.892 248 G HN 0.439 nan 8.290 nan 0.000 0.504 249 K N 0.298 120.690 120.400 -0.014 0.000 2.103 249 K HA -0.061 4.259 4.320 0.001 0.000 0.207 249 K C 2.100 178.661 176.600 -0.066 0.000 1.048 249 K CA 2.836 59.094 56.287 -0.047 0.000 0.930 249 K CB -0.641 31.804 32.500 -0.093 0.000 0.716 249 K HN 0.413 nan 8.250 nan 0.000 0.444 250 N N 0.214 118.859 118.700 -0.091 0.000 2.106 250 N HA -0.063 4.677 4.740 0.001 0.000 0.188 250 N C 1.524 176.933 175.510 -0.169 0.000 1.029 250 N CA 1.404 54.363 53.050 -0.151 0.000 0.848 250 N CB -0.458 37.898 38.487 -0.217 0.000 1.007 250 N HN 0.301 nan 8.380 nan 0.000 0.423 251 A N 0.032 122.793 122.820 -0.099 0.000 2.245 251 A HA -0.155 4.166 4.320 0.001 0.000 0.217 251 A C 1.699 179.248 177.584 -0.057 0.000 1.171 251 A CA 1.530 53.525 52.037 -0.071 0.000 0.688 251 A CB -0.333 18.698 19.000 0.051 0.000 0.781 251 A HN 0.470 nan 8.150 nan 0.000 0.479 252 E N -1.474 118.700 120.200 -0.044 0.000 2.712 252 E HA 0.089 4.439 4.350 0.001 0.000 0.221 252 E C 1.233 177.845 176.600 0.021 0.000 0.943 252 E CA 0.340 56.737 56.400 -0.006 0.000 1.259 252 E CB 0.099 29.812 29.700 0.022 0.000 1.167 252 E HN 0.458 nan 8.360 nan 0.000 0.569 253 L N -0.779 120.452 121.223 0.014 0.000 2.209 253 L HA 0.197 4.538 4.340 0.001 0.000 0.207 253 L C 1.866 178.896 176.870 0.268 0.000 1.094 253 L CA 1.065 55.976 54.840 0.119 0.000 0.790 253 L CB -0.386 41.666 42.059 -0.012 0.000 0.932 253 L HN 0.056 nan 8.230 nan 0.000 0.447 254 M N 0.265 119.908 119.600 0.071 0.000 2.175 254 M HA -0.053 4.427 4.480 0.001 0.000 0.264 254 M C 2.376 178.724 176.300 0.080 0.000 1.063 254 M CA 1.356 56.653 55.300 -0.004 0.000 1.119 254 M CB -1.437 30.816 32.600 -0.579 0.000 1.377 254 M HN 0.428 nan 8.290 nan 0.000 0.415 255 S N 1.153 116.877 115.700 0.039 0.000 2.392 255 S HA -0.146 4.324 4.470 0.001 0.000 0.232 255 S C 2.027 176.668 174.600 0.068 0.000 1.041 255 S CA 1.739 59.994 58.200 0.091 0.000 1.026 255 S CB -0.440 62.794 63.200 0.057 0.000 0.845 255 S HN 0.519 nan 8.310 nan 0.000 0.465 256 S N 1.774 117.505 115.700 0.051 0.000 2.419 256 S HA -0.012 4.459 4.470 0.001 0.000 0.235 256 S C 1.663 176.146 174.600 -0.195 0.000 1.019 256 S CA 0.892 59.077 58.200 -0.025 0.000 0.982 256 S CB -0.414 62.839 63.200 0.088 0.000 0.789 256 S HN 0.407 nan 8.310 nan 0.000 0.490 257 L N 1.225 122.323 121.223 -0.207 0.000 2.217 257 L HA 0.036 4.377 4.340 0.001 0.000 0.211 257 L C 1.622 178.428 176.870 -0.107 0.000 1.107 257 L CA 0.572 55.259 54.840 -0.256 0.000 0.783 257 L CB -0.335 41.642 42.059 -0.137 0.000 0.919 257 L HN 0.327 nan 8.230 nan 0.000 0.442 258 V N -3.465 116.445 119.914 -0.007 0.000 3.110 258 V HA 0.544 4.664 4.120 0.001 0.000 0.368 258 V C 0.716 176.794 176.094 -0.027 0.000 1.332 258 V CA -0.409 61.876 62.300 -0.024 0.000 1.287 258 V CB -0.850 30.989 31.823 0.026 0.000 1.277 258 V HN 0.125 nan 8.190 nan 0.000 0.502 259 A N 0.000 122.791 122.820 -0.048 0.000 2.254 259 A HA 0.000 4.320 4.320 0.001 0.000 0.244 259 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 259 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486