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 1zdq_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGGNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.077 52.037 0.066 0.000 0.836 4 A CB 0.000 19.063 19.000 0.105 0.000 0.831 5 T N -0.435 114.126 114.554 0.012 0.000 2.849 5 T HA 0.605 4.956 4.350 0.001 0.000 0.284 5 T C 1.503 176.187 174.700 -0.028 0.000 1.004 5 T CA 0.341 62.439 62.100 -0.003 0.000 1.021 5 T CB 1.341 70.205 68.868 -0.006 0.000 1.013 5 T HN 2.059 nan 8.240 nan 0.000 0.527 6 A N 1.206 124.007 122.820 -0.031 0.000 1.948 6 A HA 0.084 4.404 4.320 0.001 0.000 0.220 6 A C 2.618 180.164 177.584 -0.063 0.000 1.177 6 A CA 2.058 54.063 52.037 -0.053 0.000 0.636 6 A CB -1.562 17.416 19.000 -0.038 0.000 0.815 6 A HN 1.252 nan 8.150 nan 0.000 0.449 7 A N -0.439 122.355 122.820 -0.045 0.000 1.898 7 A HA -0.145 4.176 4.320 0.001 0.000 0.216 7 A C 1.920 179.473 177.584 -0.051 0.000 1.181 7 A CA 1.585 53.596 52.037 -0.043 0.000 0.620 7 A CB -0.507 18.475 19.000 -0.029 0.000 0.819 7 A HN 0.628 nan 8.150 nan 0.000 0.442 8 E N -0.384 119.789 120.200 -0.045 0.000 2.110 8 E HA -0.147 4.203 4.350 0.001 0.000 0.193 8 E C 1.798 178.353 176.600 -0.075 0.000 0.988 8 E CA 1.236 57.611 56.400 -0.041 0.000 0.804 8 E CB -0.261 29.428 29.700 -0.017 0.000 0.745 8 E HN 0.717 nan 8.360 nan 0.000 0.458 9 I N 0.753 121.246 120.570 -0.128 0.000 2.353 9 I HA -0.182 3.988 4.170 0.001 0.000 0.248 9 I C 2.389 178.385 176.117 -0.201 0.000 1.119 9 I CA 0.692 61.841 61.300 -0.251 0.000 1.417 9 I CB -0.148 37.606 38.000 -0.411 0.000 1.078 9 I HN 0.053 nan 8.210 nan 0.000 0.421 10 A N 0.584 123.321 122.820 -0.138 0.000 2.067 10 A HA 0.038 4.359 4.320 0.001 0.000 0.219 10 A C 2.352 179.886 177.584 -0.082 0.000 1.158 10 A CA 1.482 53.456 52.037 -0.106 0.000 0.661 10 A CB -0.490 18.463 19.000 -0.079 0.000 0.801 10 A HN 0.413 nan 8.150 nan 0.000 0.452 11 A N -0.785 121.991 122.820 -0.073 0.000 2.178 11 A HA 0.441 4.762 4.320 0.001 0.000 0.211 11 A C 0.863 178.416 177.584 -0.051 0.000 1.157 11 A CA -0.228 51.777 52.037 -0.053 0.000 0.780 11 A CB -0.247 18.729 19.000 -0.041 0.000 0.828 11 A HN 0.415 nan 8.150 nan 0.000 0.476 12 L N 1.068 122.252 121.223 -0.066 0.000 2.439 12 L HA 0.215 4.556 4.340 0.001 0.000 0.269 12 L C -2.148 174.693 176.870 -0.047 0.000 1.179 12 L CA -1.842 52.968 54.840 -0.049 0.000 0.828 12 L CB 0.192 42.218 42.059 -0.054 0.000 1.106 12 L HN 0.066 nan 8.230 nan 0.000 0.467 13 P HA 0.138 nan 4.420 nan 0.000 0.267 13 P C -0.941 176.333 177.300 -0.043 0.000 1.200 13 P CA -0.209 62.870 63.100 -0.036 0.000 0.772 13 P CB 0.538 32.222 31.700 -0.028 0.000 0.855 14 R N 1.613 122.082 120.500 -0.052 0.000 2.460 14 R HA 0.465 4.805 4.340 0.001 0.000 0.303 14 R C -0.230 176.028 176.300 -0.070 0.000 0.968 14 R CA -0.433 55.628 56.100 -0.065 0.000 0.889 14 R CB 1.042 31.300 30.300 -0.070 0.000 1.123 14 R HN 0.431 nan 8.270 nan 0.000 0.455 15 Q N 2.182 121.926 119.800 -0.093 0.000 2.310 15 Q HA 0.320 4.660 4.340 0.001 0.000 0.270 15 Q C -1.120 174.772 176.000 -0.180 0.000 1.025 15 Q CA -0.700 55.037 55.803 -0.109 0.000 0.772 15 Q CB 1.344 30.031 28.738 -0.086 0.000 1.253 15 Q HN 0.364 nan 8.270 nan 0.000 0.450 16 K N 2.302 122.604 120.400 -0.162 0.000 2.258 16 K HA 0.371 4.691 4.320 0.001 0.000 0.284 16 K C -0.943 175.511 176.600 -0.242 0.000 1.051 16 K CA -0.318 55.845 56.287 -0.206 0.000 0.923 16 K CB 1.406 33.828 32.500 -0.130 0.000 1.046 16 K HN 0.344 nan 8.250 nan 0.000 0.474 17 V N 4.161 123.830 119.914 -0.408 0.000 2.532 17 V HA 0.156 4.276 4.120 0.001 0.000 0.295 17 V C -0.140 175.811 176.094 -0.239 0.000 1.041 17 V CA -0.761 61.297 62.300 -0.404 0.000 0.926 17 V CB 1.635 32.972 31.823 -0.811 0.000 0.992 17 V HN 0.759 nan 8.190 nan 0.000 0.457 18 E N 5.499 125.631 120.200 -0.113 0.000 2.092 18 E HA 0.417 4.767 4.350 0.001 0.000 0.271 18 E C -0.937 175.692 176.600 0.048 0.000 0.919 18 E CA -0.601 55.790 56.400 -0.015 0.000 0.760 18 E CB 1.524 31.233 29.700 0.014 0.000 1.106 18 E HN 0.493 nan 8.360 nan 0.000 0.408 19 L N 2.459 123.736 121.223 0.091 0.000 2.417 19 L HA 0.283 4.623 4.340 0.001 0.000 0.268 19 L C 0.574 177.554 176.870 0.183 0.000 1.158 19 L CA -0.759 54.184 54.840 0.172 0.000 0.819 19 L CB 1.040 43.211 42.059 0.188 0.000 1.112 19 L HN 0.508 nan 8.230 nan 0.000 0.458 20 V N -1.810 118.247 119.914 0.238 0.000 2.960 20 V HA 0.522 4.642 4.120 0.001 0.000 0.315 20 V C -0.651 175.587 176.094 0.240 0.000 1.087 20 V CA -1.087 61.340 62.300 0.212 0.000 0.982 20 V CB 1.971 33.918 31.823 0.206 0.000 1.039 20 V HN 0.524 nan 8.190 nan 0.000 0.437 21 D N 3.049 123.585 120.400 0.226 0.000 2.389 21 D HA 0.390 5.031 4.640 0.001 0.000 0.247 21 D C -2.488 173.982 176.300 0.283 0.000 1.128 21 D CA -1.117 53.020 54.000 0.228 0.000 0.884 21 D CB 1.072 41.985 40.800 0.188 0.000 1.194 21 D HN 0.509 nan 8.370 nan 0.000 0.441 22 P HA 0.025 nan 4.420 nan 0.000 0.266 22 P C -1.890 175.449 177.300 0.065 0.000 1.193 22 P CA -0.763 62.429 63.100 0.153 0.000 0.770 22 P CB 0.143 31.877 31.700 0.055 0.000 0.836 23 P HA 0.096 nan 4.420 nan 0.000 0.257 23 P C -0.305 176.961 177.300 -0.057 0.000 1.281 23 P CA 0.180 63.198 63.100 -0.137 0.000 0.826 23 P CB 0.120 31.643 31.700 -0.295 0.000 1.237 24 F N 0.020 120.082 119.950 0.186 0.000 2.403 24 F HA 0.271 4.798 4.527 0.000 0.000 0.320 24 F C 1.088 176.969 175.800 0.135 0.000 1.176 24 F CA -0.493 57.590 58.000 0.139 0.000 1.206 24 F CB 0.581 39.652 39.000 0.117 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.748 120.834 119.914 0.287 0.000 2.656 25 V HA 0.210 4.330 4.120 0.001 0.000 0.307 25 V C -0.047 176.159 176.094 0.186 0.000 1.051 25 V CA -1.081 61.324 62.300 0.176 0.000 0.893 25 V CB 1.525 33.380 31.823 0.054 0.000 0.999 25 V HN 0.798 nan 8.190 nan 0.000 0.426 26 H N 2.837 122.041 119.070 0.224 0.000 2.822 26 H HA 0.479 5.036 4.556 0.001 0.000 0.373 26 H C 0.187 175.688 175.328 0.288 0.000 1.223 26 H CA 0.048 56.228 56.048 0.220 0.000 1.436 26 H CB 0.927 30.817 29.762 0.215 0.000 1.439 26 H HN 0.781 nan 8.280 nan 0.000 0.618 27 A N 2.979 125.986 122.820 0.312 0.000 2.511 27 A HA 0.230 4.551 4.320 0.001 0.000 0.242 27 A C 0.115 177.872 177.584 0.288 0.000 1.069 27 A CA 0.315 52.471 52.037 0.198 0.000 0.763 27 A CB -0.292 18.786 19.000 0.130 0.000 1.001 27 A HN 1.057 nan 8.150 nan 0.000 0.498 28 H N -0.390 118.716 119.070 0.060 0.000 2.967 28 H HA 0.634 5.190 4.556 0.001 0.000 0.318 28 H C -1.393 173.979 175.328 0.074 0.000 1.375 28 H CA -0.193 55.908 56.048 0.087 0.000 1.132 28 H CB 0.778 30.553 29.762 0.022 0.000 1.848 28 H HN 0.594 nan 8.280 nan 0.000 0.524 29 S N -0.247 115.549 115.700 0.160 0.000 2.472 29 S HA 0.185 4.656 4.470 0.001 0.000 0.303 29 S C 0.808 175.555 174.600 0.245 0.000 1.099 29 S CA -0.471 57.766 58.200 0.061 0.000 1.077 29 S CB 1.763 64.985 63.200 0.037 0.000 1.031 29 S HN 0.666 nan 8.310 nan 0.000 0.487 30 Q N 1.860 121.699 119.800 0.065 0.000 2.016 30 Q HA 0.020 4.360 4.340 0.001 0.000 0.200 30 Q C 0.203 176.311 176.000 0.180 0.000 0.978 30 Q CA 1.087 56.935 55.803 0.076 0.000 0.833 30 Q CB -0.096 28.508 28.738 -0.224 0.000 0.895 30 Q HN 0.564 nan 8.270 nan 0.000 0.427 31 V N 1.759 121.691 119.914 0.031 0.000 2.530 31 V HA 0.214 4.334 4.120 0.001 0.000 0.282 31 V C 0.055 176.072 176.094 -0.128 0.000 1.048 31 V CA -0.553 61.735 62.300 -0.019 0.000 0.997 31 V CB 0.878 32.664 31.823 -0.062 0.000 0.987 31 V HN 0.275 nan 8.190 nan 0.000 0.477 32 A N 4.584 127.177 122.820 -0.378 0.000 2.511 32 A HA 0.224 4.544 4.320 0.001 0.000 0.242 32 A C 0.483 177.905 177.584 -0.271 0.000 1.069 32 A CA -0.195 51.450 52.037 -0.654 0.000 0.763 32 A CB -0.098 18.490 19.000 -0.686 0.000 1.001 32 A HN 0.890 nan 8.150 nan 0.000 0.498 33 E N 2.002 122.081 120.200 -0.203 0.000 2.026 33 E HA 0.460 4.811 4.350 0.001 0.000 0.253 33 E C 0.619 177.166 176.600 -0.089 0.000 1.056 33 E CA 0.408 56.744 56.400 -0.108 0.000 0.927 33 E CB 0.118 29.778 29.700 -0.067 0.000 1.172 33 E HN 1.198 nan 8.360 nan 0.000 0.445 34 G N 1.452 110.200 108.800 -0.086 0.000 2.396 34 G HA2 -0.036 3.924 3.960 0.001 0.000 0.254 34 G HA3 -0.036 3.924 3.960 0.001 0.000 0.254 34 G C 0.061 174.926 174.900 -0.059 0.000 1.248 34 G CA -0.743 44.321 45.100 -0.060 0.000 1.033 34 G HN 0.564 nan 8.290 nan 0.000 0.502 35 G N -0.246 108.533 108.800 -0.035 0.000 2.543 35 G HA2 0.707 4.667 3.960 0.001 0.000 0.290 35 G HA3 0.707 4.667 3.960 0.001 0.000 0.290 35 G C -2.328 172.567 174.900 -0.009 0.000 1.310 35 G CA -0.550 44.537 45.100 -0.021 0.000 1.025 35 G HN 0.651 nan 8.290 nan 0.000 0.502 36 P HA 0.139 nan 4.420 nan 0.000 0.264 36 P C -0.454 176.884 177.300 0.063 0.000 1.183 36 P CA 0.546 63.676 63.100 0.049 0.000 0.763 36 P CB 0.479 32.232 31.700 0.090 0.000 0.807 37 K N 1.011 121.455 120.400 0.075 0.000 2.400 37 K HA 0.521 4.842 4.320 0.001 0.000 0.246 37 K C -1.068 175.590 176.600 0.097 0.000 0.995 37 K CA -1.160 55.160 56.287 0.054 0.000 0.840 37 K CB 1.905 34.414 32.500 0.016 0.000 1.293 37 K HN 0.004 nan 8.250 nan 0.000 0.445 38 V N 2.481 122.413 119.914 0.031 0.000 2.334 38 V HA 0.115 4.236 4.120 0.001 0.000 0.267 38 V C -0.250 175.815 176.094 -0.047 0.000 1.040 38 V CA -0.726 61.579 62.300 0.008 0.000 0.866 38 V CB 0.952 32.734 31.823 -0.069 0.000 1.019 38 V HN 0.408 nan 8.190 nan 0.000 0.468 39 V N 5.311 125.195 119.914 -0.051 0.000 2.406 39 V HA 0.320 4.440 4.120 0.001 0.000 0.272 39 V C 0.269 176.206 176.094 -0.261 0.000 1.043 39 V CA -0.566 61.639 62.300 -0.159 0.000 0.915 39 V CB 1.020 32.801 31.823 -0.070 0.000 0.988 39 V HN 0.868 nan 8.190 nan 0.000 0.466 40 E N 4.440 124.395 120.200 -0.409 0.000 2.175 40 E HA 0.638 4.988 4.350 0.001 0.000 0.278 40 E C -1.375 174.880 176.600 -0.575 0.000 0.969 40 E CA -0.271 55.936 56.400 -0.321 0.000 0.796 40 E CB 1.651 31.233 29.700 -0.196 0.000 1.104 40 E HN 0.551 nan 8.360 nan 0.000 0.395 41 F N 0.509 120.415 119.950 -0.074 0.000 2.563 41 F HA 0.451 4.978 4.527 0.000 0.000 0.316 41 F C 0.182 175.964 175.800 -0.031 0.000 1.076 41 F CA -0.738 57.222 58.000 -0.066 0.000 0.921 41 F CB 2.403 41.361 39.000 -0.071 0.000 1.209 41 F HN 0.167 nan 8.300 nan 0.000 0.462 42 T N 3.691 118.342 114.554 0.162 0.000 2.861 42 T HA 0.699 5.049 4.350 0.001 0.000 0.287 42 T C -0.682 174.089 174.700 0.119 0.000 1.003 42 T CA -0.681 61.486 62.100 0.112 0.000 0.977 42 T CB 1.266 70.172 68.868 0.063 0.000 0.996 42 T HN 0.418 nan 8.240 nan 0.000 0.448 43 M N 2.795 122.462 119.600 0.112 0.000 2.271 43 M HA 0.420 4.900 4.480 0.001 0.000 0.285 43 M C -1.175 175.196 176.300 0.118 0.000 1.059 43 M CA -0.939 54.437 55.300 0.127 0.000 0.940 43 M CB 2.464 35.155 32.600 0.152 0.000 1.636 43 M HN 0.237 nan 8.290 nan 0.000 0.460 44 V N 4.342 124.313 119.914 0.095 0.000 2.407 44 V HA 0.420 4.541 4.120 0.001 0.000 0.278 44 V C 0.072 176.187 176.094 0.036 0.000 1.037 44 V CA -0.518 61.817 62.300 0.059 0.000 0.900 44 V CB 1.415 33.262 31.823 0.040 0.000 0.983 44 V HN 0.690 nan 8.190 nan 0.000 0.459 45 I N 4.850 125.403 120.570 -0.029 0.000 2.371 45 I HA 0.285 4.455 4.170 0.001 0.000 0.290 45 I C 0.319 176.335 176.117 -0.169 0.000 1.028 45 I CA 0.043 61.237 61.300 -0.177 0.000 1.345 45 I CB 0.535 38.315 38.000 -0.366 0.000 1.407 45 I HN 0.552 nan 8.210 nan 0.000 0.501 46 E N 6.731 126.834 120.200 -0.161 0.000 2.155 46 E HA 0.294 4.645 4.350 0.001 0.000 0.264 46 E C -0.901 175.618 176.600 -0.135 0.000 0.886 46 E CA -0.559 55.777 56.400 -0.107 0.000 0.752 46 E CB 1.730 31.401 29.700 -0.048 0.000 1.133 46 E HN 0.520 nan 8.360 nan 0.000 0.414 47 E N 3.058 123.195 120.200 -0.106 0.000 2.223 47 E HA 0.158 4.509 4.350 0.001 0.000 0.282 47 E C -0.179 176.407 176.600 -0.024 0.000 1.046 47 E CA 0.013 56.373 56.400 -0.065 0.000 0.857 47 E CB 0.702 30.395 29.700 -0.011 0.000 1.055 47 E HN 0.329 nan 8.360 nan 0.000 0.409 48 K N 1.801 122.183 120.400 -0.030 0.000 2.546 48 K HA 0.381 4.701 4.320 0.001 0.000 0.264 48 K C -0.978 175.568 176.600 -0.090 0.000 0.937 48 K CA -1.066 55.199 56.287 -0.036 0.000 0.833 48 K CB 1.519 33.995 32.500 -0.041 0.000 1.378 48 K HN 0.045 nan 8.250 nan 0.000 0.432 49 K N 2.529 122.847 120.400 -0.138 0.000 2.368 49 K HA 0.233 4.554 4.320 0.001 0.000 0.282 49 K C 0.080 176.573 176.600 -0.179 0.000 1.035 49 K CA -0.198 55.938 56.287 -0.252 0.000 0.973 49 K CB 0.247 32.596 32.500 -0.250 0.000 0.957 49 K HN 0.603 nan 8.250 nan 0.000 0.474 50 I N -0.935 119.506 120.570 -0.215 0.000 2.608 50 I HA 0.404 4.574 4.170 0.001 0.000 0.295 50 I C -0.555 175.431 176.117 -0.219 0.000 1.049 50 I CA -1.328 59.865 61.300 -0.177 0.000 1.063 50 I CB 1.888 39.800 38.000 -0.147 0.000 1.248 50 I HN 0.061 nan 8.210 nan 0.000 0.424 51 V N 6.098 125.914 119.914 -0.164 0.000 2.383 51 V HA 0.271 4.391 4.120 0.001 0.000 0.275 51 V C 0.961 176.956 176.094 -0.164 0.000 1.036 51 V CA -0.333 61.868 62.300 -0.166 0.000 0.889 51 V CB 1.285 33.044 31.823 -0.107 0.000 0.985 51 V HN 0.856 nan 8.190 nan 0.000 0.459 52 I N 0.423 120.855 120.570 -0.230 0.000 4.057 52 I HA 0.433 4.603 4.170 0.001 0.000 0.334 52 I C 0.228 176.288 176.117 -0.094 0.000 1.308 52 I CA -0.017 61.163 61.300 -0.201 0.000 1.125 52 I CB 0.568 38.322 38.000 -0.410 0.000 1.034 52 I HN 0.663 nan 8.210 nan 0.000 0.401 53 D N -0.176 120.178 120.400 -0.078 0.000 2.664 53 D HA 0.124 4.764 4.640 0.001 0.000 0.292 53 D C -0.180 176.117 176.300 -0.005 0.000 1.214 53 D CA -0.307 53.694 54.000 0.001 0.000 0.932 53 D CB 0.518 41.372 40.800 0.090 0.000 1.420 53 D HN 0.046 nan 8.370 nan 0.000 0.471 54 D N -1.053 119.354 120.400 0.013 0.000 2.349 54 D HA 0.149 4.790 4.640 0.001 0.000 0.224 54 D C 1.159 177.471 176.300 0.020 0.000 1.029 54 D CA 0.354 54.360 54.000 0.010 0.000 0.879 54 D CB -0.253 40.553 40.800 0.010 0.000 0.906 54 D HN 0.433 nan 8.370 nan 0.000 0.528 55 A N -0.069 122.774 122.820 0.039 0.000 2.307 55 A HA 0.563 4.883 4.320 0.001 0.000 0.218 55 A C 1.863 179.470 177.584 0.039 0.000 1.228 55 A CA 0.220 52.291 52.037 0.056 0.000 0.857 55 A CB -0.630 18.439 19.000 0.116 0.000 0.897 55 A HN 0.519 nan 8.150 nan 0.000 0.495 56 G N -0.561 108.241 108.800 0.003 0.000 2.143 56 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 56 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 56 G C 0.327 175.198 174.900 -0.048 0.000 0.991 56 G CA 0.413 45.499 45.100 -0.024 0.000 0.689 56 G HN 0.592 nan 8.290 nan 0.000 0.522 57 T N 1.048 115.559 114.554 -0.071 0.000 2.902 57 T HA 0.411 4.761 4.350 0.001 0.000 0.301 57 T C 0.390 174.942 174.700 -0.247 0.000 1.012 57 T CA 0.557 62.559 62.100 -0.164 0.000 1.151 57 T CB 1.151 69.813 68.868 -0.342 0.000 0.946 57 T HN 0.475 nan 8.240 nan 0.000 0.542 58 E N 1.389 121.456 120.200 -0.221 0.000 2.207 58 E HA 0.605 4.956 4.350 0.001 0.000 0.270 58 E C -1.012 175.405 176.600 -0.305 0.000 0.927 58 E CA -0.863 55.387 56.400 -0.251 0.000 0.799 58 E CB 1.992 31.585 29.700 -0.179 0.000 1.172 58 E HN 0.245 nan 8.360 nan 0.000 0.404 59 V N 2.503 122.181 119.914 -0.394 0.000 2.656 59 V HA 0.139 4.259 4.120 0.001 0.000 0.307 59 V C -0.554 175.349 176.094 -0.318 0.000 1.051 59 V CA -0.849 61.225 62.300 -0.377 0.000 0.893 59 V CB 1.737 33.127 31.823 -0.721 0.000 0.999 59 V HN 0.700 nan 8.190 nan 0.000 0.426 60 H N 3.722 122.727 119.070 -0.109 0.000 3.157 60 H HA 0.411 4.967 4.556 0.001 0.000 0.260 60 H C 0.408 175.648 175.328 -0.146 0.000 1.232 60 H CA 0.170 56.160 56.048 -0.097 0.000 1.488 60 H CB 0.966 30.696 29.762 -0.053 0.000 1.548 60 H HN 0.779 nan 8.280 nan 0.000 0.487 61 A N 4.276 127.050 122.820 -0.077 0.000 2.340 61 A HA 0.308 4.629 4.320 0.001 0.000 0.268 61 A C 0.450 177.966 177.584 -0.113 0.000 1.100 61 A CA -0.586 51.407 52.037 -0.073 0.000 0.803 61 A CB 0.691 19.660 19.000 -0.051 0.000 1.043 61 A HN 0.737 nan 8.150 nan 0.000 0.488 62 M N 3.065 122.579 119.600 -0.145 0.000 2.055 62 M HA 0.509 4.989 4.480 0.001 0.000 0.347 62 M C -0.339 175.827 176.300 -0.222 0.000 1.123 62 M CA -0.283 54.875 55.300 -0.235 0.000 1.035 62 M CB 0.607 33.058 32.600 -0.247 0.000 1.484 62 M HN 0.727 nan 8.290 nan 0.000 0.428 63 A N 5.889 128.582 122.820 -0.211 0.000 2.511 63 A HA 0.521 4.842 4.320 0.001 0.000 0.340 63 A C -0.888 176.648 177.584 -0.080 0.000 1.396 63 A CA -0.559 51.427 52.037 -0.085 0.000 0.887 63 A CB -0.165 18.820 19.000 -0.026 0.000 1.145 63 A HN 0.786 nan 8.150 nan 0.000 0.497 64 F N 1.915 121.881 119.950 0.027 0.000 2.604 64 F HA -0.019 4.509 4.527 0.001 0.000 0.393 64 F C 1.520 177.361 175.800 0.067 0.000 1.043 64 F CA 1.719 59.751 58.000 0.054 0.000 1.227 64 F CB -0.048 39.043 39.000 0.151 0.000 1.016 64 F HN 0.837 nan 8.300 nan 0.000 0.556 65 N N 1.893 120.731 118.700 0.231 0.000 2.713 65 N HA -0.237 4.504 4.740 0.001 0.000 0.251 65 N C 0.943 176.523 175.510 0.117 0.000 1.117 65 N CA 1.493 54.640 53.050 0.161 0.000 0.770 65 N CB -1.069 37.529 38.487 0.184 0.000 1.137 65 N HN 1.181 nan 8.380 nan 0.000 0.566 66 G N -2.752 106.099 108.800 0.085 0.000 2.159 66 G HA2 -0.276 3.685 3.960 0.001 0.000 0.256 66 G HA3 -0.276 3.685 3.960 0.001 0.000 0.256 66 G C 0.132 175.071 174.900 0.064 0.000 0.977 66 G CA 1.292 46.423 45.100 0.053 0.000 0.652 66 G HN 1.373 nan 8.290 nan 0.000 0.531 67 T N -2.737 111.878 114.554 0.101 0.000 2.924 67 T HA 0.746 5.096 4.350 0.001 0.000 0.291 67 T C -0.696 174.070 174.700 0.109 0.000 1.045 67 T CA -0.537 61.622 62.100 0.099 0.000 1.015 67 T CB 3.072 72.011 68.868 0.118 0.000 1.103 67 T HN 0.864 nan 8.240 nan 0.000 0.496 68 V N 3.562 123.526 119.914 0.082 0.000 2.409 68 V HA 0.483 4.603 4.120 0.001 0.000 0.290 68 V C -2.161 173.947 176.094 0.024 0.000 1.017 68 V CA -1.839 60.508 62.300 0.077 0.000 0.841 68 V CB 1.548 33.433 31.823 0.104 0.000 1.003 68 V HN 0.853 nan 8.190 nan 0.000 0.426 69 P HA 0.216 nan 4.420 nan 0.000 0.275 69 P C 0.372 177.762 177.300 0.150 0.000 1.266 69 P CA 0.043 63.164 63.100 0.036 0.000 0.793 69 P CB 0.900 32.572 31.700 -0.047 0.000 1.074 70 G N 0.595 109.531 108.800 0.227 0.000 2.664 70 G HA2 0.287 4.247 3.960 0.001 0.000 0.242 70 G HA3 0.287 4.247 3.960 0.001 0.000 0.242 70 G C -2.278 172.817 174.900 0.325 0.000 1.225 70 G CA -0.885 44.412 45.100 0.330 0.000 0.849 70 G HN 0.419 nan 8.290 nan 0.000 0.581 71 P HA 0.117 nan 4.420 nan 0.000 0.272 71 P C -0.368 177.054 177.300 0.204 0.000 1.230 71 P CA -0.581 62.688 63.100 0.283 0.000 0.788 71 P CB 1.060 32.901 31.700 0.235 0.000 0.949 72 L N 2.533 123.816 121.223 0.101 0.000 2.360 72 L HA 0.232 4.572 4.340 0.001 0.000 0.276 72 L C 0.289 177.186 176.870 0.045 0.000 1.121 72 L CA 0.300 55.071 54.840 -0.116 0.000 0.845 72 L CB -0.252 41.640 42.059 -0.279 0.000 1.143 72 L HN 0.280 nan 8.230 nan 0.000 0.452 73 M N 5.265 124.831 119.600 -0.057 0.000 2.238 73 M HA 0.453 4.934 4.480 0.001 0.000 0.350 73 M C -0.976 175.320 176.300 -0.007 0.000 1.138 73 M CA -0.689 54.494 55.300 -0.195 0.000 1.040 73 M CB 1.703 33.802 32.600 -0.834 0.000 1.639 73 M HN 0.240 nan 8.290 nan 0.000 0.451 74 V N 4.475 124.582 119.914 0.321 0.000 2.444 74 V HA 0.650 4.770 4.120 0.001 0.000 0.294 74 V C -0.141 176.089 176.094 0.225 0.000 1.022 74 V CA -0.704 61.649 62.300 0.088 0.000 0.850 74 V CB 1.545 33.193 31.823 -0.291 0.000 0.992 74 V HN 0.776 nan 8.190 nan 0.000 0.426 75 V N 2.053 122.006 119.914 0.064 0.000 3.119 75 V HA 0.765 4.885 4.120 0.001 0.000 0.311 75 V C -0.885 175.147 176.094 -0.104 0.000 1.259 75 V CA -0.809 61.540 62.300 0.082 0.000 1.067 75 V CB 2.288 34.154 31.823 0.071 0.000 1.123 75 V HN 0.806 nan 8.190 nan 0.000 0.463 76 H N -0.433 118.663 119.070 0.043 0.000 2.651 76 H HA 0.550 5.106 4.556 0.000 0.000 0.353 76 H C -0.290 175.038 175.328 0.001 0.000 1.178 76 H CA -0.345 55.723 56.048 0.033 0.000 1.224 76 H CB 1.220 30.998 29.762 0.028 0.000 1.702 76 H HN 0.888 nan 8.280 nan 0.000 0.550 77 Q N 1.199 121.079 119.800 0.134 0.000 2.263 77 Q HA -0.068 4.273 4.340 0.001 0.000 0.289 77 Q C -0.441 175.562 176.000 0.003 0.000 1.061 77 Q CA 0.516 56.353 55.803 0.056 0.000 0.927 77 Q CB 0.147 28.932 28.738 0.078 0.000 1.154 77 Q HN 0.719 nan 8.270 nan 0.000 0.378 78 D N 1.745 122.092 120.400 -0.088 0.000 2.911 78 D HA -0.159 4.481 4.640 0.001 0.000 0.199 78 D C -0.814 175.347 176.300 -0.232 0.000 1.041 78 D CA 1.055 54.951 54.000 -0.174 0.000 1.013 78 D CB -0.604 40.144 40.800 -0.087 0.000 1.093 78 D HN 0.619 nan 8.370 nan 0.000 0.431 79 D N -0.581 119.728 120.400 -0.151 0.000 2.363 79 D HA 0.188 4.829 4.640 0.001 0.000 0.240 79 D C 0.488 176.566 176.300 -0.369 0.000 1.236 79 D CA 0.378 54.304 54.000 -0.123 0.000 0.927 79 D CB 0.219 41.012 40.800 -0.011 0.000 1.150 79 D HN 0.075 nan 8.370 nan 0.000 0.458 80 Y N -0.092 120.120 120.300 -0.147 0.000 2.360 80 Y HA 0.390 4.941 4.550 0.000 0.000 0.337 80 Y C 0.230 175.942 175.900 -0.313 0.000 1.039 80 Y CA -0.814 57.136 58.100 -0.251 0.000 1.109 80 Y CB 1.271 39.628 38.460 -0.173 0.000 1.201 80 Y HN 0.110 nan 8.280 nan 0.000 0.458 81 L N 3.544 124.477 121.223 -0.484 0.000 2.272 81 L HA 0.464 4.804 4.340 0.001 0.000 0.289 81 L C -0.587 176.083 176.870 -0.333 0.000 1.032 81 L CA -0.387 54.186 54.840 -0.446 0.000 0.810 81 L CB 0.890 42.413 42.059 -0.894 0.000 1.205 81 L HN 0.722 nan 8.230 nan 0.000 0.422 82 E N 5.014 125.164 120.200 -0.084 0.000 2.141 82 E HA 0.279 4.629 4.350 0.001 0.000 0.259 82 E C -1.490 175.145 176.600 0.058 0.000 0.883 82 E CA -0.813 55.569 56.400 -0.030 0.000 0.744 82 E CB 1.387 31.066 29.700 -0.035 0.000 1.150 82 E HN 0.500 nan 8.360 nan 0.000 0.420 83 L N 4.210 125.480 121.223 0.078 0.000 2.275 83 L HA 0.416 4.756 4.340 0.001 0.000 0.288 83 L C -0.688 176.247 176.870 0.108 0.000 1.046 83 L CA 0.046 54.970 54.840 0.139 0.000 0.805 83 L CB 1.676 43.852 42.059 0.194 0.000 1.193 83 L HN 0.371 nan 8.230 nan 0.000 0.426 84 T N 6.628 121.240 114.554 0.097 0.000 2.728 84 T HA 0.463 4.814 4.350 0.001 0.000 0.296 84 T C -0.591 174.163 174.700 0.091 0.000 0.940 84 T CA -0.076 62.071 62.100 0.078 0.000 1.013 84 T CB 0.462 69.363 68.868 0.055 0.000 0.912 84 T HN 0.458 nan 8.240 nan 0.000 0.484 85 L N 5.561 126.840 121.223 0.094 0.000 2.313 85 L HA 0.681 5.022 4.340 0.001 0.000 0.283 85 L C -1.148 175.775 176.870 0.088 0.000 1.013 85 L CA -0.552 54.352 54.840 0.107 0.000 0.816 85 L CB 0.934 43.071 42.059 0.130 0.000 1.236 85 L HN 0.600 nan 8.230 nan 0.000 0.419 86 I N 4.532 125.150 120.570 0.080 0.000 2.436 86 I HA 0.384 4.554 4.170 0.001 0.000 0.289 86 I C -0.613 175.531 176.117 0.044 0.000 1.010 86 I CA -0.569 60.766 61.300 0.058 0.000 1.098 86 I CB 1.780 39.809 38.000 0.048 0.000 1.266 86 I HN 0.539 nan 8.210 nan 0.000 0.434 87 N N 8.638 127.366 118.700 0.047 0.000 2.546 87 N HA 0.406 5.146 4.740 0.001 0.000 0.238 87 N C -2.647 172.887 175.510 0.040 0.000 0.984 87 N CA -2.149 50.928 53.050 0.045 0.000 0.935 87 N CB 1.270 39.814 38.487 0.094 0.000 1.122 87 N HN 0.181 nan 8.380 nan 0.000 0.510 88 P HA 0.093 nan 4.420 nan 0.000 0.272 88 P C 0.384 177.702 177.300 0.030 0.000 1.240 88 P CA -0.008 63.106 63.100 0.023 0.000 0.791 88 P CB 0.829 32.537 31.700 0.014 0.000 0.978 89 E N -0.042 120.173 120.200 0.026 0.000 2.268 89 E HA -0.130 4.221 4.350 0.001 0.000 0.195 89 E C 1.029 177.645 176.600 0.026 0.000 0.995 89 E CA 1.466 57.882 56.400 0.026 0.000 0.836 89 E CB -1.048 28.666 29.700 0.022 0.000 0.763 89 E HN 0.471 nan 8.360 nan 0.000 0.491 90 T N -1.019 113.550 114.554 0.024 0.000 3.007 90 T HA -0.052 4.299 4.350 0.001 0.000 0.270 90 T C 0.847 175.564 174.700 0.030 0.000 1.107 90 T CA 0.270 62.384 62.100 0.024 0.000 1.118 90 T CB -0.306 68.573 68.868 0.018 0.000 0.889 90 T HN -0.029 nan 8.240 nan 0.000 0.506 91 N N 2.044 120.766 118.700 0.036 0.000 2.424 91 N HA 0.257 4.997 4.740 0.001 0.000 0.257 91 N C 1.394 176.941 175.510 0.061 0.000 1.250 91 N CA 0.518 53.603 53.050 0.057 0.000 0.946 91 N CB 1.370 39.907 38.487 0.084 0.000 1.175 91 N HN 0.491 nan 8.380 nan 0.000 0.477 92 T N -2.698 111.897 114.554 0.069 0.000 2.990 92 T HA 0.335 4.685 4.350 0.001 0.000 0.250 92 T C 0.609 175.329 174.700 0.032 0.000 1.041 92 T CA 0.118 62.244 62.100 0.044 0.000 1.010 92 T CB 0.024 68.912 68.868 0.032 0.000 1.003 92 T HN 0.221 nan 8.240 nan 0.000 0.499 93 L N 1.490 122.737 121.223 0.039 0.000 2.333 93 L HA 0.604 4.944 4.340 0.001 0.000 0.269 93 L C 0.123 176.888 176.870 -0.176 0.000 1.010 93 L CA -1.404 53.387 54.840 -0.081 0.000 0.818 93 L CB 2.017 43.971 42.059 -0.174 0.000 1.306 93 L HN 0.135 nan 8.230 nan 0.000 0.430 94 M N 2.298 121.778 119.600 -0.200 0.000 2.238 94 M HA 0.252 4.732 4.480 0.001 0.000 0.347 94 M C -0.932 175.081 176.300 -0.479 0.000 1.173 94 M CA 0.577 55.762 55.300 -0.190 0.000 1.147 94 M CB 0.095 32.628 32.600 -0.112 0.000 1.547 94 M HN 0.567 nan 8.290 nan 0.000 0.455 95 H N 2.652 121.706 119.070 -0.027 0.000 2.949 95 H HA 0.581 5.138 4.556 0.001 0.000 0.356 95 H C -0.928 174.387 175.328 -0.023 0.000 1.212 95 H CA -0.796 55.217 56.048 -0.059 0.000 1.136 95 H CB 1.885 31.617 29.762 -0.051 0.000 1.869 95 H HN 0.786 nan 8.280 nan 0.000 0.556 96 N N 0.366 119.149 118.700 0.139 0.000 3.439 96 N HA 0.388 5.129 4.740 0.001 0.000 0.313 96 N C -1.496 174.117 175.510 0.171 0.000 1.598 96 N CA -0.682 52.439 53.050 0.119 0.000 0.830 96 N CB 1.892 40.407 38.487 0.046 0.000 1.849 96 N HN 0.641 nan 8.380 nan 0.000 0.598 97 I N -0.553 120.058 120.570 0.068 0.000 2.692 97 I HA 0.337 4.508 4.170 0.001 0.000 0.293 97 I C -1.928 174.084 176.117 -0.174 0.000 1.200 97 I CA -0.476 60.782 61.300 -0.070 0.000 1.036 97 I CB 1.954 39.810 38.000 -0.240 0.000 1.258 97 I HN 0.625 nan 8.210 nan 0.000 0.421 98 D N 7.147 127.357 120.400 -0.316 0.000 2.440 98 D HA 0.326 4.966 4.640 0.001 0.000 0.239 98 D C -1.525 174.572 176.300 -0.337 0.000 1.084 98 D CA -0.079 53.750 54.000 -0.284 0.000 0.843 98 D CB 0.760 41.338 40.800 -0.369 0.000 1.097 98 D HN 0.189 nan 8.370 nan 0.000 0.531 99 F N 2.982 122.808 119.950 -0.208 0.000 2.404 99 F HA 0.244 4.772 4.527 0.001 0.000 0.358 99 F C 1.931 177.655 175.800 -0.127 0.000 1.120 99 F CA -0.430 57.440 58.000 -0.217 0.000 1.144 99 F CB 1.023 39.712 39.000 -0.518 0.000 1.133 99 F HN 0.517 nan 8.300 nan 0.000 0.495 100 H N 2.053 121.147 119.070 0.040 0.000 2.489 100 H HA -0.131 4.426 4.556 0.001 0.000 0.293 100 H C 1.920 177.197 175.328 -0.084 0.000 1.066 100 H CA 0.611 56.704 56.048 0.074 0.000 1.305 100 H CB 0.419 30.328 29.762 0.245 0.000 1.386 100 H HN 0.760 nan 8.280 nan 0.000 0.551 101 A N 1.018 123.687 122.820 -0.251 0.000 2.119 101 A HA 0.247 4.567 4.320 0.001 0.000 0.216 101 A C 1.404 178.614 177.584 -0.622 0.000 1.152 101 A CA 0.595 52.055 52.037 -0.961 0.000 0.708 101 A CB -0.030 18.519 19.000 -0.753 0.000 0.805 101 A HN 0.322 nan 8.150 nan 0.000 0.460 102 A N -1.027 121.393 122.820 -0.667 0.000 2.269 102 A HA 0.637 4.958 4.320 0.001 0.000 0.319 102 A C -0.104 177.285 177.584 -0.325 0.000 1.110 102 A CA -0.221 51.355 52.037 -0.767 0.000 0.847 102 A CB 0.590 18.759 19.000 -1.385 0.000 1.161 102 A HN 0.132 nan 8.150 nan 0.000 0.497 103 T N 0.606 115.040 114.554 -0.201 0.000 2.833 103 T HA 0.669 5.019 4.350 0.001 0.000 0.297 103 T C -0.044 174.620 174.700 -0.060 0.000 1.015 103 T CA 0.491 62.534 62.100 -0.095 0.000 0.963 103 T CB 0.771 69.609 68.868 -0.050 0.000 0.955 103 T HN 2.140 nan 8.240 nan 0.000 0.449 104 G N 1.877 110.646 108.800 -0.052 0.000 2.484 104 G HA2 0.448 4.408 3.960 0.001 0.000 0.685 104 G HA3 0.448 4.408 3.960 0.001 0.000 0.685 104 G C 0.093 174.978 174.900 -0.025 0.000 1.294 104 G CA -0.268 44.817 45.100 -0.025 0.000 0.879 104 G HN 1.656 nan 8.290 nan 0.000 0.646 105 A N -0.280 122.534 122.820 -0.009 0.000 2.596 105 A HA 0.098 4.418 4.320 0.001 0.000 0.300 105 A C 1.449 179.029 177.584 -0.007 0.000 1.495 105 A CA 1.651 53.687 52.037 -0.002 0.000 0.769 105 A CB -1.893 17.112 19.000 0.008 0.000 1.047 105 A HN 2.539 nan 8.150 nan 0.000 0.436 106 L N -3.657 117.560 121.223 -0.011 0.000 3.678 106 L HA -0.271 4.070 4.340 0.001 0.000 0.425 106 L C 1.606 178.462 176.870 -0.024 0.000 1.240 106 L CA 0.784 55.618 54.840 -0.010 0.000 0.876 106 L CB -2.025 40.036 42.059 0.004 0.000 1.766 106 L HN 2.365 nan 8.230 nan 0.000 0.917 107 G N -1.771 107.003 108.800 -0.044 0.000 2.162 107 G HA2 0.016 3.976 3.960 0.001 0.000 0.260 107 G HA3 0.016 3.976 3.960 0.001 0.000 0.260 107 G C 1.154 176.023 174.900 -0.052 0.000 0.976 107 G CA 0.708 45.766 45.100 -0.071 0.000 0.655 107 G HN 1.849 nan 8.290 nan 0.000 0.533 108 G N -1.737 107.052 108.800 -0.019 0.000 2.253 108 G HA2 0.119 4.079 3.960 0.001 0.000 0.209 108 G HA3 0.119 4.079 3.960 0.001 0.000 0.209 108 G C 2.012 176.930 174.900 0.030 0.000 0.997 108 G CA 1.049 46.171 45.100 0.035 0.000 0.640 108 G HN 1.843 nan 8.290 nan 0.000 0.496 109 G N 0.954 109.753 108.800 -0.002 0.000 2.442 109 G HA2 0.157 4.118 3.960 0.001 0.000 0.219 109 G HA3 0.157 4.118 3.960 0.001 0.000 0.219 109 G C 1.780 176.687 174.900 0.011 0.000 1.141 109 G CA 1.938 47.036 45.100 -0.003 0.000 0.763 109 G HN 1.531 nan 8.290 nan 0.000 0.554 110 G N 0.167 108.973 108.800 0.011 0.000 2.509 110 G HA2 0.039 3.999 3.960 0.001 0.000 0.218 110 G HA3 0.039 3.999 3.960 0.001 0.000 0.218 110 G C 1.461 176.373 174.900 0.020 0.000 1.124 110 G CA 0.417 45.525 45.100 0.014 0.000 0.776 110 G HN 0.458 nan 8.290 nan 0.000 0.547 111 L N 0.510 121.751 121.223 0.029 0.000 2.766 111 L HA 0.202 4.542 4.340 0.001 0.000 0.242 111 L C 1.608 178.506 176.870 0.047 0.000 1.136 111 L CA 0.773 55.636 54.840 0.037 0.000 0.933 111 L CB 0.604 42.690 42.059 0.045 0.000 1.241 111 L HN 0.236 nan 8.230 nan 0.000 0.522 112 T N -4.989 109.594 114.554 0.049 0.000 3.288 112 T HA 0.205 4.556 4.350 0.001 0.000 0.293 112 T C 0.318 175.051 174.700 0.055 0.000 1.008 112 T CA -0.416 61.721 62.100 0.062 0.000 0.929 112 T CB -0.046 68.871 68.868 0.082 0.000 1.152 112 T HN 0.060 nan 8.240 nan 0.000 0.517 113 E N 2.708 122.929 120.200 0.036 0.000 2.081 113 E HA 0.293 4.643 4.350 0.001 0.000 0.270 113 E C -0.034 176.585 176.600 0.031 0.000 1.180 113 E CA -0.151 56.264 56.400 0.024 0.000 0.926 113 E CB 0.151 29.855 29.700 0.006 0.000 1.035 113 E HN 0.706 nan 8.360 nan 0.000 0.418 114 I N 0.634 121.232 120.570 0.047 0.000 2.418 114 I HA 0.379 4.549 4.170 0.001 0.000 0.287 114 I C -0.336 175.813 176.117 0.054 0.000 1.008 114 I CA -1.041 60.291 61.300 0.053 0.000 1.104 114 I CB 1.395 39.436 38.000 0.069 0.000 1.264 114 I HN 0.142 nan 8.210 nan 0.000 0.438 115 N N 6.157 124.879 118.700 0.037 0.000 2.424 115 N HA 0.342 5.083 4.740 0.001 0.000 0.257 115 N C -2.583 172.958 175.510 0.052 0.000 1.250 115 N CA -1.093 51.976 53.050 0.033 0.000 0.946 115 N CB 0.287 38.785 38.487 0.018 0.000 1.175 115 N HN 0.447 nan 8.380 nan 0.000 0.477 116 P HA 0.008 nan 4.420 nan 0.000 0.264 116 P C 0.638 177.962 177.300 0.039 0.000 1.183 116 P CA 0.949 64.082 63.100 0.055 0.000 0.763 116 P CB 0.382 32.112 31.700 0.050 0.000 0.807 117 G N 1.351 110.173 108.800 0.037 0.000 2.175 117 G HA2 -0.208 3.753 3.960 0.001 0.000 0.244 117 G HA3 -0.208 3.753 3.960 0.001 0.000 0.244 117 G C -0.026 174.892 174.900 0.030 0.000 0.982 117 G CA -0.221 44.897 45.100 0.029 0.000 0.641 117 G HN 0.554 nan 8.290 nan 0.000 0.527 118 E N -0.052 120.170 120.200 0.036 0.000 2.281 118 E HA 0.664 5.014 4.350 0.001 0.000 0.262 118 E C -0.011 176.615 176.600 0.042 0.000 0.933 118 E CA -0.782 55.639 56.400 0.036 0.000 0.809 118 E CB 1.608 31.329 29.700 0.036 0.000 1.242 118 E HN 0.487 nan 8.360 nan 0.000 0.418 119 K N -0.451 119.973 120.400 0.040 0.000 2.509 119 K HA 0.693 5.013 4.320 0.001 0.000 0.266 119 K C -1.112 175.516 176.600 0.046 0.000 0.987 119 K CA -0.763 55.552 56.287 0.047 0.000 0.868 119 K CB 2.413 34.938 32.500 0.042 0.000 1.421 119 K HN 0.412 nan 8.250 nan 0.000 0.444 120 T N 0.537 115.124 114.554 0.055 0.000 2.868 120 T HA 0.558 4.909 4.350 0.001 0.000 0.306 120 T C -1.636 173.101 174.700 0.061 0.000 1.224 120 T CA -0.847 61.286 62.100 0.055 0.000 1.012 120 T CB 1.019 69.923 68.868 0.061 0.000 1.221 120 T HN 0.575 nan 8.240 nan 0.000 0.499 121 I N 3.767 124.370 120.570 0.054 0.000 2.410 121 I HA 0.501 4.672 4.170 0.001 0.000 0.286 121 I C -1.072 175.084 176.117 0.064 0.000 1.009 121 I CA -0.967 60.366 61.300 0.056 0.000 1.111 121 I CB 1.790 39.810 38.000 0.034 0.000 1.262 121 I HN 0.411 nan 8.210 nan 0.000 0.443 122 L N 7.369 128.646 121.223 0.090 0.000 2.329 122 L HA 0.600 4.940 4.340 0.001 0.000 0.279 122 L C -0.524 176.400 176.870 0.089 0.000 1.014 122 L CA -0.153 54.753 54.840 0.110 0.000 0.814 122 L CB 1.482 43.645 42.059 0.174 0.000 1.257 122 L HN 0.588 nan 8.230 nan 0.000 0.424 123 R N 4.544 125.095 120.500 0.084 0.000 2.534 123 R HA 0.657 4.997 4.340 0.001 0.000 0.301 123 R C -1.772 174.616 176.300 0.148 0.000 0.961 123 R CA -0.571 55.559 56.100 0.050 0.000 0.871 123 R CB 1.269 31.581 30.300 0.019 0.000 1.170 123 R HN 0.676 nan 8.270 nan 0.000 0.446 124 F N 0.626 120.554 119.950 -0.037 0.000 2.626 124 F HA 0.510 5.038 4.527 0.000 0.000 0.311 124 F C -1.336 174.416 175.800 -0.080 0.000 1.088 124 F CA -1.242 56.726 58.000 -0.054 0.000 0.949 124 F CB 1.340 40.246 39.000 -0.157 0.000 1.322 124 F HN 0.276 nan 8.300 nan 0.000 0.461 125 K N 2.194 122.603 120.400 0.014 0.000 2.248 125 K HA 0.675 4.996 4.320 0.001 0.000 0.281 125 K C -0.409 176.105 176.600 -0.144 0.000 1.054 125 K CA -0.580 55.491 56.287 -0.360 0.000 0.903 125 K CB 1.226 33.512 32.500 -0.356 0.000 1.077 125 K HN 0.928 nan 8.250 nan 0.000 0.474 126 A N 4.012 126.660 122.820 -0.287 0.000 2.990 126 A HA 0.059 4.379 4.320 0.001 0.000 0.282 126 A C 1.044 178.567 177.584 -0.102 0.000 1.688 126 A CA -0.252 51.711 52.037 -0.124 0.000 1.391 126 A CB -0.717 18.179 19.000 -0.173 0.000 1.112 126 A HN 0.921 nan 8.150 nan 0.000 0.588 127 T N -1.398 113.113 114.554 -0.072 0.000 3.055 127 T HA 0.092 4.442 4.350 0.001 0.000 0.265 127 T C 0.630 175.331 174.700 0.002 0.000 1.111 127 T CA 0.808 62.879 62.100 -0.048 0.000 1.118 127 T CB -0.155 68.692 68.868 -0.036 0.000 0.909 127 T HN 0.511 nan 8.240 nan 0.000 0.501 128 K N 2.650 123.060 120.400 0.016 0.000 2.376 128 K HA 0.439 4.759 4.320 0.001 0.000 0.257 128 K C -3.063 173.673 176.600 0.227 0.000 0.939 128 K CA -2.413 53.947 56.287 0.121 0.000 0.809 128 K CB 2.154 34.761 32.500 0.177 0.000 1.121 128 K HN 0.084 nan 8.250 nan 0.000 0.425 129 P HA 0.290 nan 4.420 nan 0.000 0.286 129 P C -0.307 177.064 177.300 0.117 0.000 1.269 129 P CA -0.060 63.198 63.100 0.262 0.000 0.787 129 P CB 1.522 33.383 31.700 0.269 0.000 0.920 130 G N 1.257 110.031 108.800 -0.043 0.000 2.321 130 G HA2 0.349 4.309 3.960 0.001 0.000 0.298 130 G HA3 0.349 4.309 3.960 0.001 0.000 0.298 130 G C -1.121 173.454 174.900 -0.542 0.000 1.385 130 G CA -0.496 44.050 45.100 -0.924 0.000 0.856 130 G HN 0.466 nan 8.290 nan 0.000 0.584 131 V N -1.768 117.702 119.914 -0.740 0.000 2.509 131 V HA 0.898 5.019 4.120 0.001 0.000 0.284 131 V C -0.540 175.277 176.094 -0.463 0.000 1.047 131 V CA -0.802 61.307 62.300 -0.319 0.000 0.952 131 V CB 0.640 32.345 31.823 -0.197 0.000 0.988 131 V HN 0.681 nan 8.190 nan 0.000 0.469 132 F N 1.888 121.805 119.950 -0.056 0.000 2.578 132 F HA 0.635 5.162 4.527 0.001 0.000 0.311 132 F C 0.124 175.909 175.800 -0.026 0.000 1.094 132 F CA -1.080 56.929 58.000 0.015 0.000 0.923 132 F CB 2.196 41.248 39.000 0.086 0.000 1.230 132 F HN 0.407 nan 8.300 nan 0.000 0.450 133 V N 2.697 122.666 119.914 0.091 0.000 2.843 133 V HA 0.067 4.187 4.120 0.001 0.000 0.305 133 V C -0.683 175.281 176.094 -0.215 0.000 1.065 133 V CA -0.091 62.108 62.300 -0.168 0.000 1.116 133 V CB 0.590 32.237 31.823 -0.294 0.000 0.968 133 V HN 0.642 nan 8.190 nan 0.000 0.487 134 Y N 2.750 122.886 120.300 -0.273 0.000 2.536 134 Y HA 0.872 5.422 4.550 0.001 0.000 0.347 134 Y C -0.564 175.159 175.900 -0.295 0.000 1.000 134 Y CA -1.525 56.300 58.100 -0.458 0.000 1.051 134 Y CB 1.445 39.434 38.460 -0.784 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.070 118.959 119.070 -0.067 0.000 3.037 135 H HA 0.487 5.044 4.556 0.001 0.000 0.336 135 H C -1.495 173.955 175.328 0.203 0.000 1.323 135 H CA -1.479 54.625 56.048 0.094 0.000 1.159 135 H CB 0.740 30.514 29.762 0.019 0.000 1.882 135 H HN 1.132 nan 8.280 nan 0.000 0.535 136 C N 1.844 121.446 119.300 0.504 0.000 2.676 136 C HA 0.729 5.189 4.460 0.001 0.000 0.416 136 C C 0.726 175.905 174.990 0.315 0.000 1.299 136 C CA 0.786 60.016 59.018 0.353 0.000 2.048 136 C CB -1.057 26.867 27.740 0.307 0.000 2.713 136 C HN 0.998 nan 8.230 nan 0.000 0.624 137 A N 6.243 129.140 122.820 0.129 0.000 3.277 137 A HA 0.495 4.815 4.320 0.001 0.000 0.281 137 A C -2.941 174.641 177.584 -0.004 0.000 1.179 137 A CA -0.632 51.477 52.037 0.120 0.000 0.879 137 A CB 0.210 19.313 19.000 0.171 0.000 1.374 137 A HN 0.694 nan 8.150 nan 0.000 0.590 138 P HA 0.367 nan 4.420 nan 0.000 0.276 138 P C -2.669 174.600 177.300 -0.051 0.000 1.253 138 P CA -1.054 61.955 63.100 -0.151 0.000 0.766 138 P CB 0.224 31.706 31.700 -0.363 0.000 0.845 139 P HA -0.029 nan 4.420 nan 0.000 0.260 139 P C 1.178 178.489 177.300 0.017 0.000 1.172 139 P CA 1.523 64.629 63.100 0.010 0.000 0.760 139 P CB -0.008 31.695 31.700 0.005 0.000 0.773 140 G N 3.027 111.853 108.800 0.043 0.000 2.199 140 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 140 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 140 G C 0.503 175.463 174.900 0.100 0.000 0.982 140 G CA 0.072 45.205 45.100 0.055 0.000 0.632 140 G HN 0.490 nan 8.290 nan 0.000 0.529 141 M N 0.632 120.310 119.600 0.130 0.000 2.687 141 M HA 0.316 4.797 4.480 0.001 0.000 0.413 141 M C 1.848 178.349 176.300 0.335 0.000 1.216 141 M CA -0.011 55.456 55.300 0.279 0.000 0.871 141 M CB 0.396 33.185 32.600 0.316 0.000 1.481 141 M HN 0.051 nan 8.290 nan 0.000 0.521 142 V N 2.253 122.292 119.914 0.209 0.000 2.237 142 V HA -0.147 3.974 4.120 0.001 0.000 0.245 142 V C -0.330 175.901 176.094 0.227 0.000 1.046 142 V CA 2.215 64.629 62.300 0.189 0.000 1.007 142 V CB -1.764 30.147 31.823 0.148 0.000 0.638 142 V HN 0.246 nan 8.190 nan 0.000 0.445 143 P HA -0.192 nan 4.420 nan 0.000 0.217 143 P C 1.427 178.878 177.300 0.252 0.000 1.150 143 P CA 1.597 64.787 63.100 0.150 0.000 0.832 143 P CB -0.205 31.540 31.700 0.075 0.000 0.787 144 W N 1.295 122.678 121.300 0.138 0.000 2.318 144 W HA -0.195 4.466 4.660 0.000 0.000 0.313 144 W C 2.462 179.060 176.519 0.132 0.000 1.221 144 W CA 1.665 59.098 57.345 0.146 0.000 1.266 144 W CB -1.421 28.188 29.460 0.248 0.000 1.150 144 W HN 0.121 nan 8.180 nan 0.000 0.496 145 H N -1.371 117.725 119.070 0.043 0.000 2.389 145 H HA -0.121 4.436 4.556 0.001 0.000 0.299 145 H C 2.195 177.518 175.328 -0.009 0.000 1.081 145 H CA 2.014 57.998 56.048 -0.106 0.000 1.345 145 H CB -0.493 29.266 29.762 -0.006 0.000 1.393 145 H HN 0.031 nan 8.280 nan 0.000 0.520 146 V N 1.245 121.264 119.914 0.174 0.000 2.307 146 V HA -0.182 3.938 4.120 0.001 0.000 0.245 146 V C 2.718 178.851 176.094 0.066 0.000 1.045 146 V CA 1.636 63.995 62.300 0.099 0.000 1.024 146 V CB -0.466 31.354 31.823 -0.005 0.000 0.651 146 V HN 0.376 nan 8.190 nan 0.000 0.449 147 V N -2.657 117.317 119.914 0.100 0.000 3.510 147 V HA 0.088 4.209 4.120 0.001 0.000 0.270 147 V C 1.583 177.816 176.094 0.232 0.000 1.201 147 V CA 1.378 63.772 62.300 0.156 0.000 1.166 147 V CB -0.207 31.782 31.823 0.277 0.000 0.825 147 V HN 0.419 nan 8.190 nan 0.000 0.484 148 S N 0.977 116.745 115.700 0.115 0.000 2.634 148 S HA 0.484 4.954 4.470 0.001 0.000 0.221 148 S C 1.557 176.242 174.600 0.141 0.000 0.952 148 S CA 0.627 58.887 58.200 0.099 0.000 0.930 148 S CB 0.136 63.186 63.200 -0.251 0.000 0.780 148 S HN 1.334 nan 8.310 nan 0.000 0.498 149 G N 1.159 110.037 108.800 0.130 0.000 2.157 149 G HA2 -0.183 3.778 3.960 0.001 0.000 0.239 149 G HA3 -0.183 3.778 3.960 0.001 0.000 0.239 149 G C 0.375 175.325 174.900 0.083 0.000 0.982 149 G CA -0.358 44.800 45.100 0.097 0.000 0.650 149 G HN 0.697 nan 8.290 nan 0.000 0.527 150 G N 0.539 109.388 108.800 0.081 0.000 3.213 150 G HA2 0.553 4.514 3.960 0.001 0.000 0.263 150 G HA3 0.553 4.514 3.960 0.001 0.000 0.263 150 G C 0.067 175.208 174.900 0.401 0.000 0.829 150 G CA 0.438 45.626 45.100 0.146 0.000 1.983 150 G HN 1.438 nan 8.290 nan 0.000 0.616 151 N N -0.612 118.291 118.700 0.338 0.000 2.859 151 N HA 0.731 5.471 4.740 0.001 0.000 0.250 151 N C -0.081 175.324 175.510 -0.174 0.000 1.341 151 N CA -0.377 52.733 53.050 0.100 0.000 0.881 151 N CB 1.175 39.672 38.487 0.018 0.000 1.516 151 N HN 0.252 nan 8.380 nan 0.000 0.503 152 G N -0.744 107.563 108.800 -0.822 0.000 2.772 152 G HA2 0.909 4.869 3.960 0.001 0.000 0.284 152 G HA3 0.909 4.869 3.960 0.001 0.000 0.284 152 G C -1.743 172.593 174.900 -0.939 0.000 1.217 152 G CA -0.288 44.298 45.100 -0.857 0.000 0.831 152 G HN 1.090 nan 8.290 nan 0.000 0.523 153 A N -1.043 121.321 122.820 -0.761 0.000 2.602 153 A HA 0.820 5.141 4.320 0.001 0.000 0.290 153 A C -1.087 176.440 177.584 -0.095 0.000 1.114 153 A CA -0.138 51.668 52.037 -0.385 0.000 0.683 153 A CB 1.192 19.972 19.000 -0.367 0.000 1.281 153 A HN 1.910 nan 8.150 nan 0.000 0.416 154 I N -1.871 118.740 120.570 0.068 0.000 3.002 154 I HA 0.867 5.037 4.170 0.001 0.000 0.310 154 I C -0.735 175.412 176.117 0.051 0.000 1.087 154 I CA -1.153 60.188 61.300 0.068 0.000 1.017 154 I CB 2.249 40.354 38.000 0.174 0.000 1.226 154 I HN 0.791 nan 8.210 nan 0.000 0.443 155 M N 4.701 124.305 119.600 0.006 0.000 2.190 155 M HA 0.550 5.031 4.480 0.001 0.000 0.312 155 M C -1.872 174.464 176.300 0.059 0.000 0.990 155 M CA -0.691 54.631 55.300 0.037 0.000 0.927 155 M CB 1.824 34.399 32.600 -0.042 0.000 1.571 155 M HN 0.535 nan 8.290 nan 0.000 0.427 156 V N 6.774 126.784 119.914 0.161 0.000 2.288 156 V HA 0.324 4.445 4.120 0.001 0.000 0.266 156 V C 0.019 176.218 176.094 0.175 0.000 1.048 156 V CA -0.585 61.788 62.300 0.122 0.000 0.842 156 V CB 0.536 32.459 31.823 0.166 0.000 1.064 156 V HN 0.830 nan 8.190 nan 0.000 0.472 157 L N 7.094 128.296 121.223 -0.036 0.000 2.439 157 L HA 0.333 4.673 4.340 0.001 0.000 0.269 157 L C -2.022 174.869 176.870 0.036 0.000 1.179 157 L CA -1.565 53.225 54.840 -0.084 0.000 0.828 157 L CB 0.810 42.668 42.059 -0.334 0.000 1.106 157 L HN 0.366 nan 8.230 nan 0.000 0.467 158 P HA 0.073 nan 4.420 nan 0.000 0.269 158 P C -0.014 177.388 177.300 0.170 0.000 1.209 158 P CA -0.173 62.985 63.100 0.096 0.000 0.776 158 P CB 0.458 32.186 31.700 0.047 0.000 0.876 159 R N 2.225 122.820 120.500 0.159 0.000 2.200 159 R HA -0.138 4.203 4.340 0.001 0.000 0.234 159 R C 1.371 177.710 176.300 0.064 0.000 1.127 159 R CA 1.201 57.373 56.100 0.120 0.000 0.989 159 R CB -0.206 30.119 30.300 0.043 0.000 0.869 159 R HN 0.643 nan 8.270 nan 0.000 0.459 160 E N 0.670 120.917 120.200 0.078 0.000 2.465 160 E HA 0.114 4.465 4.350 0.001 0.000 0.195 160 E C 0.564 177.162 176.600 -0.003 0.000 1.028 160 E CA 0.505 56.947 56.400 0.070 0.000 0.899 160 E CB 0.198 29.989 29.700 0.152 0.000 1.032 160 E HN 0.243 nan 8.360 nan 0.000 0.468 161 G N 1.249 110.033 108.800 -0.026 0.000 2.741 161 G HA2 -0.258 3.703 3.960 0.001 0.000 0.222 161 G HA3 -0.258 3.703 3.960 0.001 0.000 0.222 161 G C -0.393 174.330 174.900 -0.295 0.000 1.364 161 G CA -0.200 44.807 45.100 -0.155 0.000 0.866 161 G HN 0.231 nan 8.290 nan 0.000 0.555 162 L N 0.283 121.267 121.223 -0.398 0.000 2.436 162 L HA 0.651 4.992 4.340 0.001 0.000 0.265 162 L C 0.736 177.306 176.870 -0.501 0.000 1.168 162 L CA -0.370 54.196 54.840 -0.457 0.000 0.815 162 L CB 0.964 42.760 42.059 -0.439 0.000 1.109 162 L HN 0.721 nan 8.230 nan 0.000 0.462 163 H N -1.430 117.573 119.070 -0.111 0.000 2.980 163 H HA 0.261 4.817 4.556 0.001 0.000 0.367 163 H C -0.983 174.330 175.328 -0.025 0.000 1.206 163 H CA -0.918 55.081 56.048 -0.083 0.000 1.126 163 H CB 1.633 31.368 29.762 -0.045 0.000 1.838 163 H HN 0.662 nan 8.280 nan 0.000 0.552 164 D N -0.037 120.354 120.400 -0.015 0.000 2.478 164 D HA 0.126 4.766 4.640 0.001 0.000 0.269 164 D C 1.554 177.882 176.300 0.047 0.000 1.232 164 D CA -0.298 53.646 54.000 -0.092 0.000 1.059 164 D CB 0.060 40.719 40.800 -0.234 0.000 1.104 164 D HN 0.647 nan 8.370 nan 0.000 0.566 165 G N -1.208 107.618 108.800 0.042 0.000 2.559 165 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 165 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 165 G C 0.926 175.844 174.900 0.030 0.000 1.126 165 G CA 0.391 45.519 45.100 0.048 0.000 0.778 165 G HN 0.458 nan 8.290 nan 0.000 0.543 166 K N -0.562 119.850 120.400 0.020 0.000 2.399 166 K HA 0.393 4.713 4.320 0.001 0.000 0.204 166 K C 1.420 178.010 176.600 -0.017 0.000 1.023 166 K CA 0.393 56.682 56.287 0.003 0.000 1.127 166 K CB 0.828 33.332 32.500 0.007 0.000 0.856 166 K HN 0.173 nan 8.250 nan 0.000 0.514 167 G N 1.490 110.276 108.800 -0.023 0.000 2.179 167 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 167 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 167 G C -0.250 174.647 174.900 -0.004 0.000 0.977 167 G CA -0.100 44.931 45.100 -0.114 0.000 0.641 167 G HN 0.141 nan 8.290 nan 0.000 0.533 168 K N 0.924 121.363 120.400 0.065 0.000 2.326 168 K HA 0.656 4.976 4.320 0.001 0.000 0.275 168 K C 0.680 177.367 176.600 0.145 0.000 1.018 168 K CA 0.217 56.558 56.287 0.090 0.000 0.962 168 K CB 0.807 33.314 32.500 0.011 0.000 0.953 168 K HN 0.880 nan 8.250 nan 0.000 0.475 169 A N 3.501 126.367 122.820 0.077 0.000 2.462 169 A HA 0.315 4.635 4.320 0.001 0.000 0.243 169 A C -0.156 177.268 177.584 -0.266 0.000 1.076 169 A CA -0.330 51.591 52.037 -0.193 0.000 0.773 169 A CB -0.062 18.828 19.000 -0.183 0.000 1.010 169 A HN 0.647 nan 8.150 nan 0.000 0.493 170 L N 2.622 123.611 121.223 -0.391 0.000 2.342 170 L HA 0.410 4.750 4.340 0.001 0.000 0.276 170 L C -0.420 176.309 176.870 -0.236 0.000 0.997 170 L CA -0.173 54.383 54.840 -0.472 0.000 0.838 170 L CB 2.044 43.616 42.059 -0.812 0.000 1.224 170 L HN 0.715 nan 8.230 nan 0.000 0.416 171 T N 1.884 116.427 114.554 -0.018 0.000 2.809 171 T HA 0.436 4.787 4.350 0.001 0.000 0.284 171 T C -0.655 174.194 174.700 0.248 0.000 0.992 171 T CA -0.462 61.643 62.100 0.009 0.000 0.957 171 T CB 0.637 69.451 68.868 -0.090 0.000 0.942 171 T HN 0.286 nan 8.240 nan 0.000 0.439 172 Y N 0.731 121.187 120.300 0.260 0.000 2.301 172 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 172 Y C 0.770 176.678 175.900 0.012 0.000 1.203 172 Y CA -1.133 57.021 58.100 0.090 0.000 1.255 172 Y CB 0.576 39.044 38.460 0.014 0.000 1.232 172 Y HN 0.433 nan 8.280 nan 0.000 0.501 173 D N 1.365 121.844 120.400 0.132 0.000 2.213 173 D HA 0.019 4.659 4.640 0.001 0.000 0.205 173 D C -0.087 176.285 176.300 0.120 0.000 0.961 173 D CA 1.186 55.234 54.000 0.079 0.000 0.853 173 D CB 0.333 41.163 40.800 0.051 0.000 0.967 173 D HN 0.571 nan 8.370 nan 0.000 0.496 174 K N 0.043 120.534 120.400 0.152 0.000 2.477 174 K HA 0.602 4.922 4.320 0.001 0.000 0.255 174 K C -1.067 175.502 176.600 -0.051 0.000 0.952 174 K CA -0.656 55.654 56.287 0.038 0.000 0.826 174 K CB 3.308 35.795 32.500 -0.021 0.000 1.331 174 K HN -0.130 nan 8.250 nan 0.000 0.437 175 I N 1.789 122.220 120.570 -0.232 0.000 2.619 175 I HA 0.436 4.606 4.170 0.001 0.000 0.292 175 I C -1.827 174.040 176.117 -0.416 0.000 1.100 175 I CA -0.710 60.403 61.300 -0.312 0.000 1.043 175 I CB 1.250 39.074 38.000 -0.293 0.000 1.239 175 I HN 0.567 nan 8.210 nan 0.000 0.420 176 Y N 6.127 126.409 120.300 -0.031 0.000 2.512 176 Y HA 0.443 4.993 4.550 0.001 0.000 0.348 176 Y C -1.195 174.705 175.900 0.001 0.000 0.990 176 Y CA -0.618 57.446 58.100 -0.060 0.000 1.033 176 Y CB 1.851 40.240 38.460 -0.117 0.000 1.259 176 Y HN 0.410 nan 8.280 nan 0.000 0.461 177 Y N 2.313 122.619 120.300 0.010 0.000 2.338 177 Y HA 0.673 5.223 4.550 0.001 0.000 0.328 177 Y C -1.556 174.260 175.900 -0.140 0.000 0.965 177 Y CA -1.875 56.192 58.100 -0.055 0.000 1.208 177 Y CB 0.893 39.331 38.460 -0.037 0.000 1.132 177 Y HN 0.357 nan 8.280 nan 0.000 0.469 178 V N 6.452 126.094 119.914 -0.453 0.000 2.318 178 V HA 0.513 4.633 4.120 0.001 0.000 0.271 178 V C 0.592 176.118 176.094 -0.948 0.000 1.030 178 V CA -0.439 61.406 62.300 -0.758 0.000 0.844 178 V CB 1.020 32.368 31.823 -0.791 0.000 1.015 178 V HN 0.996 nan 8.190 nan 0.000 0.460 179 G N 3.636 111.846 108.800 -0.984 0.000 2.320 179 G HA2 0.483 4.443 3.960 0.001 0.000 0.300 179 G HA3 0.483 4.443 3.960 0.001 0.000 0.300 179 G C -0.391 174.332 174.900 -0.295 0.000 1.126 179 G CA -0.275 44.466 45.100 -0.597 0.000 0.896 179 G HN 0.728 nan 8.290 nan 0.000 0.436 180 E N 1.496 121.597 120.200 -0.165 0.000 2.175 180 E HA 0.432 4.782 4.350 0.001 0.000 0.278 180 E C -0.755 175.804 176.600 -0.068 0.000 0.969 180 E CA -0.703 55.731 56.400 0.057 0.000 0.796 180 E CB 1.210 31.070 29.700 0.268 0.000 1.104 180 E HN 0.333 nan 8.360 nan 0.000 0.395 181 Q N 3.542 123.240 119.800 -0.170 0.000 2.310 181 Q HA 0.199 4.539 4.340 0.001 0.000 0.270 181 Q C -1.826 173.887 176.000 -0.478 0.000 1.025 181 Q CA -0.833 54.735 55.803 -0.392 0.000 0.772 181 Q CB 1.342 29.695 28.738 -0.642 0.000 1.253 181 Q HN 0.563 nan 8.270 nan 0.000 0.450 182 D N 3.394 123.577 120.400 -0.362 0.000 2.280 182 D HA 0.276 4.916 4.640 0.001 0.000 0.243 182 D C -0.772 175.294 176.300 -0.390 0.000 1.129 182 D CA -0.124 53.684 54.000 -0.321 0.000 0.848 182 D CB 0.371 41.101 40.800 -0.116 0.000 1.107 182 D HN 0.198 nan 8.370 nan 0.000 0.471 183 F N 1.131 120.932 119.950 -0.248 0.000 2.507 183 F HA 0.375 4.902 4.527 0.001 0.000 0.327 183 F C -0.357 175.189 175.800 -0.422 0.000 1.068 183 F CA -1.087 56.809 58.000 -0.174 0.000 0.965 183 F CB 1.449 40.351 39.000 -0.164 0.000 1.192 183 F HN 0.201 nan 8.300 nan 0.000 0.476 184 Y N 1.436 121.909 120.300 0.289 0.000 2.705 184 Y HA 0.483 5.033 4.550 0.001 0.000 0.355 184 Y C -0.715 175.294 175.900 0.183 0.000 1.039 184 Y CA -0.928 57.296 58.100 0.207 0.000 1.233 184 Y CB 1.056 39.612 38.460 0.161 0.000 1.103 184 Y HN 0.147 nan 8.280 nan 0.000 0.624 185 V N 4.412 124.475 119.914 0.248 0.000 2.383 185 V HA 0.370 4.490 4.120 0.001 0.000 0.275 185 V C -2.151 174.158 176.094 0.358 0.000 1.036 185 V CA -2.326 60.099 62.300 0.208 0.000 0.889 185 V CB 1.179 32.959 31.823 -0.072 0.000 0.985 185 V HN 0.391 nan 8.190 nan 0.000 0.459 186 P HA 0.301 nan 4.420 nan 0.000 0.269 186 P C -0.457 177.017 177.300 0.289 0.000 1.209 186 P CA -0.107 63.165 63.100 0.287 0.000 0.776 186 P CB 0.622 32.499 31.700 0.294 0.000 0.876 187 R N 1.002 121.594 120.500 0.153 0.000 2.892 187 R HA 0.449 4.790 4.340 0.001 0.000 0.265 187 R C -0.013 176.294 176.300 0.012 0.000 1.025 187 R CA -0.809 55.307 56.100 0.026 0.000 0.982 187 R CB 0.882 31.112 30.300 -0.116 0.000 1.185 187 R HN 0.475 nan 8.270 nan 0.000 0.484 188 D N -0.308 120.076 120.400 -0.027 0.000 2.511 188 D HA 0.039 4.679 4.640 0.001 0.000 0.276 188 D C 0.460 176.739 176.300 -0.035 0.000 1.220 188 D CA -0.441 53.544 54.000 -0.025 0.000 1.077 188 D CB 0.443 41.222 40.800 -0.034 0.000 1.126 188 D HN 0.298 nan 8.370 nan 0.000 0.583 189 E N -0.657 119.526 120.200 -0.029 0.000 2.204 189 E HA -0.132 4.218 4.350 0.001 0.000 0.195 189 E C 0.685 177.262 176.600 -0.038 0.000 0.990 189 E CA 0.909 57.292 56.400 -0.028 0.000 0.821 189 E CB -0.569 29.119 29.700 -0.021 0.000 0.750 189 E HN 0.534 nan 8.360 nan 0.000 0.477 190 N N -0.454 118.218 118.700 -0.046 0.000 2.276 190 N HA 0.157 4.898 4.740 0.001 0.000 0.212 190 N C 0.721 176.184 175.510 -0.077 0.000 1.127 190 N CA 0.409 53.428 53.050 -0.052 0.000 0.834 190 N CB 0.949 39.410 38.487 -0.043 0.000 1.014 190 N HN 0.160 nan 8.380 nan 0.000 0.491 191 G N 1.320 110.060 108.800 -0.101 0.000 2.148 191 G HA2 -0.342 3.619 3.960 0.001 0.000 0.254 191 G HA3 -0.342 3.619 3.960 0.001 0.000 0.254 191 G C 0.067 174.813 174.900 -0.256 0.000 0.981 191 G CA -0.008 44.993 45.100 -0.165 0.000 0.670 191 G HN 0.403 nan 8.290 nan 0.000 0.528 192 K N 0.277 120.567 120.400 -0.183 0.000 2.205 192 K HA 0.489 4.809 4.320 0.001 0.000 0.279 192 K C 0.007 176.513 176.600 -0.157 0.000 1.027 192 K CA -0.812 55.375 56.287 -0.166 0.000 0.932 192 K CB 0.418 32.877 32.500 -0.069 0.000 1.032 192 K HN 0.161 nan 8.250 nan 0.000 0.466 193 Y N 3.043 123.354 120.300 0.019 0.000 2.511 193 Y HA -0.000 4.550 4.550 0.001 0.000 0.332 193 Y C 0.608 176.503 175.900 -0.008 0.000 1.177 193 Y CA 0.126 58.244 58.100 0.030 0.000 1.422 193 Y CB 0.659 39.148 38.460 0.048 0.000 1.271 193 Y HN 0.366 nan 8.280 nan 0.000 0.550 194 K N 3.806 124.300 120.400 0.157 0.000 2.154 194 K HA 0.345 4.665 4.320 0.001 0.000 0.264 194 K C -0.618 175.917 176.600 -0.109 0.000 1.008 194 K CA -0.758 55.495 56.287 -0.057 0.000 0.937 194 K CB 0.846 33.249 32.500 -0.161 0.000 1.002 194 K HN 0.503 nan 8.250 nan 0.000 0.469 195 K N 1.850 122.083 120.400 -0.278 0.000 2.259 195 K HA 0.398 4.719 4.320 0.001 0.000 0.249 195 K C -1.174 175.194 176.600 -0.387 0.000 0.942 195 K CA -0.745 55.442 56.287 -0.167 0.000 0.816 195 K CB 1.320 33.781 32.500 -0.065 0.000 1.155 195 K HN 0.410 nan 8.250 nan 0.000 0.428 196 Y N -0.103 120.302 120.300 0.174 0.000 2.576 196 Y HA 0.181 4.732 4.550 0.001 0.000 0.346 196 Y C 0.425 176.471 175.900 0.244 0.000 1.018 196 Y CA -0.871 57.335 58.100 0.177 0.000 1.050 196 Y CB 1.914 40.457 38.460 0.137 0.000 1.280 196 Y HN 0.589 nan 8.280 nan 0.000 0.474 197 E N 0.714 121.081 120.200 0.278 0.000 2.476 197 E HA 0.518 4.869 4.350 0.001 0.000 0.196 197 E C -0.584 176.103 176.600 0.145 0.000 1.029 197 E CA -0.060 56.461 56.400 0.201 0.000 0.896 197 E CB 0.867 30.636 29.700 0.115 0.000 1.012 197 E HN 0.506 nan 8.360 nan 0.000 0.475 198 A N 0.586 123.415 122.820 0.016 0.000 2.566 198 A HA 0.450 4.771 4.320 0.001 0.000 0.297 198 A C -2.416 174.882 177.584 -0.477 0.000 1.059 198 A CA -1.339 50.614 52.037 -0.140 0.000 0.691 198 A CB 1.102 20.086 19.000 -0.028 0.000 1.282 198 A HN -0.152 nan 8.150 nan 0.000 0.401 199 P HA -0.072 nan 4.420 nan 0.000 0.215 199 P C 1.731 179.046 177.300 0.024 0.000 1.157 199 P CA 2.173 65.058 63.100 -0.358 0.000 0.868 199 P CB 0.195 31.813 31.700 -0.136 0.000 0.788 200 G N -0.104 108.740 108.800 0.075 0.000 2.450 200 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 200 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 200 G C 1.113 175.995 174.900 -0.029 0.000 1.130 200 G CA 0.895 46.046 45.100 0.085 0.000 0.760 200 G HN 0.181 nan 8.290 nan 0.000 0.557 201 D N 0.726 121.088 120.400 -0.064 0.000 2.218 201 D HA 0.023 4.663 4.640 0.001 0.000 0.204 201 D C 2.524 178.685 176.300 -0.232 0.000 0.976 201 D CA 1.084 55.061 54.000 -0.038 0.000 0.853 201 D CB -0.159 40.710 40.800 0.115 0.000 0.939 201 D HN 0.362 nan 8.370 nan 0.000 0.481 202 A N -0.794 121.693 122.820 -0.555 0.000 2.275 202 A HA 0.017 4.338 4.320 0.001 0.000 0.212 202 A C 1.731 179.085 177.584 -0.383 0.000 1.201 202 A CA -0.172 51.301 52.037 -0.940 0.000 0.843 202 A CB -0.567 17.712 19.000 -1.202 0.000 0.873 202 A HN 0.281 nan 8.150 nan 0.000 0.492 203 Y N 0.764 120.783 120.300 -0.467 0.000 2.070 203 Y HA -0.293 4.257 4.550 0.001 0.000 0.280 203 Y C 2.326 177.934 175.900 -0.488 0.000 1.148 203 Y CA 2.466 60.108 58.100 -0.764 0.000 1.125 203 Y CB -0.107 37.768 38.460 -0.976 0.000 0.975 203 Y HN 0.463 nan 8.280 nan 0.000 0.492 204 E N -0.165 119.795 120.200 -0.400 0.000 2.058 204 E HA -0.257 4.094 4.350 0.001 0.000 0.194 204 E C 1.705 178.133 176.600 -0.288 0.000 0.997 204 E CA 1.687 57.864 56.400 -0.371 0.000 0.801 204 E CB -0.157 29.460 29.700 -0.139 0.000 0.746 204 E HN 0.547 nan 8.360 nan 0.000 0.450 205 D N -0.453 119.846 120.400 -0.168 0.000 2.144 205 D HA -0.119 4.521 4.640 0.001 0.000 0.199 205 D C 1.903 178.160 176.300 -0.072 0.000 0.984 205 D CA 1.428 55.395 54.000 -0.055 0.000 0.834 205 D CB -0.448 40.406 40.800 0.090 0.000 0.955 205 D HN 0.173 nan 8.370 nan 0.000 0.465 206 T N 0.307 114.771 114.554 -0.151 0.000 2.777 206 T HA -0.064 4.286 4.350 0.001 0.000 0.266 206 T C 2.239 176.845 174.700 -0.156 0.000 1.040 206 T CA 0.506 62.563 62.100 -0.073 0.000 1.141 206 T CB -0.238 68.624 68.868 -0.011 0.000 0.868 206 T HN -0.037 nan 8.240 nan 0.000 0.444 207 V N 1.686 121.374 119.914 -0.377 0.000 2.392 207 V HA -0.201 3.919 4.120 0.001 0.000 0.249 207 V C 2.487 178.459 176.094 -0.203 0.000 1.059 207 V CA 1.694 63.772 62.300 -0.370 0.000 1.051 207 V CB -0.517 30.948 31.823 -0.596 0.000 0.658 207 V HN 0.452 nan 8.190 nan 0.000 0.455 208 K N -0.177 120.130 120.400 -0.155 0.000 2.057 208 K HA -0.151 4.169 4.320 0.001 0.000 0.207 208 K C 1.998 178.588 176.600 -0.018 0.000 1.049 208 K CA 1.599 57.841 56.287 -0.075 0.000 0.931 208 K CB -0.100 32.369 32.500 -0.050 0.000 0.714 208 K HN 0.363 nan 8.250 nan 0.000 0.440 209 V N 1.307 121.235 119.914 0.024 0.000 2.379 209 V HA -0.237 3.883 4.120 0.001 0.000 0.245 209 V C 2.317 178.482 176.094 0.118 0.000 1.044 209 V CA 1.735 64.108 62.300 0.121 0.000 1.036 209 V CB -0.378 31.577 31.823 0.219 0.000 0.664 209 V HN 0.367 nan 8.190 nan 0.000 0.453 210 M N -0.534 119.035 119.600 -0.051 0.000 2.149 210 M HA -0.203 4.277 4.480 0.001 0.000 0.261 210 M C 2.356 178.559 176.300 -0.163 0.000 1.064 210 M CA 1.852 56.949 55.300 -0.338 0.000 1.102 210 M CB -0.479 31.878 32.600 -0.405 0.000 1.369 210 M HN 0.176 nan 8.290 nan 0.000 0.408 211 R N -0.284 120.164 120.500 -0.085 0.000 2.189 211 R HA -0.087 4.253 4.340 0.001 0.000 0.223 211 R C 2.192 178.491 176.300 -0.002 0.000 1.092 211 R CA 1.698 57.769 56.100 -0.048 0.000 0.989 211 R CB -0.621 29.650 30.300 -0.049 0.000 0.876 211 R HN 0.534 nan 8.270 nan 0.000 0.457 212 T N -1.405 113.169 114.554 0.034 0.000 3.072 212 T HA 0.015 4.366 4.350 0.001 0.000 0.266 212 T C 1.131 175.885 174.700 0.090 0.000 1.127 212 T CA 0.335 62.474 62.100 0.065 0.000 1.107 212 T CB -0.233 68.690 68.868 0.090 0.000 0.910 212 T HN 0.299 nan 8.240 nan 0.000 0.513 213 L N 0.317 121.603 121.223 0.105 0.000 3.976 213 L HA -0.145 4.196 4.340 0.001 0.000 0.418 213 L C -0.474 176.527 176.870 0.219 0.000 1.177 213 L CA 0.627 55.556 54.840 0.148 0.000 0.968 213 L CB -2.836 39.273 42.059 0.083 0.000 1.933 213 L HN 0.396 nan 8.230 nan 0.000 0.976 214 T N 0.381 115.095 114.554 0.268 0.000 2.934 214 T HA 0.430 4.781 4.350 0.001 0.000 0.328 214 T C -2.208 172.562 174.700 0.117 0.000 1.068 214 T CA -1.045 61.152 62.100 0.160 0.000 1.018 214 T CB 1.842 70.770 68.868 0.101 0.000 1.009 214 T HN -0.043 nan 8.240 nan 0.000 0.471 215 P HA 0.145 nan 4.420 nan 0.000 0.271 215 P C 1.127 178.312 177.300 -0.192 0.000 1.216 215 P CA -0.251 62.528 63.100 -0.535 0.000 0.776 215 P CB 0.767 32.114 31.700 -0.588 0.000 0.881 216 T N -0.978 113.523 114.554 -0.088 0.000 2.985 216 T HA -0.016 4.334 4.350 0.001 0.000 0.266 216 T C 0.258 174.875 174.700 -0.139 0.000 1.076 216 T CA 0.977 63.111 62.100 0.056 0.000 1.135 216 T CB -0.551 68.518 68.868 0.335 0.000 0.890 216 T HN 0.501 nan 8.240 nan 0.000 0.480 217 H N -0.720 118.282 119.070 -0.114 0.000 2.894 217 H HA 0.709 5.265 4.556 0.001 0.000 0.367 217 H C -1.448 173.794 175.328 -0.144 0.000 1.144 217 H CA -0.965 55.032 56.048 -0.085 0.000 1.180 217 H CB 2.220 31.985 29.762 0.005 0.000 1.758 217 H HN 0.020 nan 8.280 nan 0.000 0.541 218 V N 3.279 123.150 119.914 -0.071 0.000 2.447 218 V HA 0.515 4.635 4.120 0.001 0.000 0.292 218 V C -0.522 175.429 176.094 -0.239 0.000 1.021 218 V CA -0.768 61.427 62.300 -0.175 0.000 0.850 218 V CB 1.305 33.010 31.823 -0.197 0.000 1.005 218 V HN 0.690 nan 8.190 nan 0.000 0.426 219 V N 1.157 120.934 119.914 -0.227 0.000 3.102 219 V HA 0.786 4.906 4.120 0.001 0.000 0.312 219 V C -1.210 174.786 176.094 -0.164 0.000 1.135 219 V CA -0.841 61.316 62.300 -0.238 0.000 1.022 219 V CB 2.512 34.316 31.823 -0.032 0.000 1.056 219 V HN 0.406 nan 8.190 nan 0.000 0.436 220 F N 1.476 121.353 119.950 -0.122 0.000 2.422 220 F HA 0.570 5.097 4.527 0.001 0.000 0.333 220 F C 1.276 176.985 175.800 -0.152 0.000 1.095 220 F CA -0.740 57.160 58.000 -0.166 0.000 1.038 220 F CB 0.646 39.551 39.000 -0.158 0.000 1.156 220 F HN 0.941 nan 8.300 nan 0.000 0.483 221 N N 1.438 120.141 118.700 0.006 0.000 2.721 221 N HA -0.250 4.491 4.740 0.001 0.000 0.249 221 N C 1.017 176.531 175.510 0.008 0.000 1.072 221 N CA 0.757 53.777 53.050 -0.050 0.000 0.710 221 N CB -0.680 37.763 38.487 -0.073 0.000 0.993 221 N HN 1.163 nan 8.380 nan 0.000 0.547 222 G N -2.132 106.694 108.800 0.044 0.000 2.217 222 G HA2 -0.033 3.928 3.960 0.001 0.000 0.246 222 G HA3 -0.033 3.928 3.960 0.001 0.000 0.246 222 G C -0.014 174.971 174.900 0.142 0.000 0.990 222 G CA 0.727 45.902 45.100 0.124 0.000 0.627 222 G HN 1.384 nan 8.290 nan 0.000 0.522 223 A N -1.191 121.671 122.820 0.070 0.000 2.608 223 A HA 0.761 5.081 4.320 0.001 0.000 0.292 223 A C -0.179 177.403 177.584 -0.003 0.000 1.066 223 A CA 0.119 52.176 52.037 0.033 0.000 0.676 223 A CB 1.053 20.049 19.000 -0.006 0.000 1.277 223 A HN 1.466 nan 8.150 nan 0.000 0.413 224 V N 1.498 121.407 119.914 -0.008 0.000 2.557 224 V HA 0.368 4.488 4.120 0.001 0.000 0.301 224 V C 1.690 177.756 176.094 -0.047 0.000 1.026 224 V CA 2.077 64.353 62.300 -0.040 0.000 1.137 224 V CB 0.263 32.077 31.823 -0.016 0.000 0.917 224 V HN 2.471 nan 8.190 nan 0.000 0.484 225 G N 3.936 112.691 108.800 -0.075 0.000 2.155 225 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 225 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 225 G C 0.971 175.831 174.900 -0.066 0.000 0.983 225 G CA 0.501 45.552 45.100 -0.081 0.000 0.676 225 G HN 1.404 nan 8.290 nan 0.000 0.528 226 A N -0.610 122.183 122.820 -0.045 0.000 2.019 226 A HA 0.352 4.673 4.320 0.001 0.000 0.219 226 A C 1.880 179.432 177.584 -0.053 0.000 1.164 226 A CA 1.626 53.643 52.037 -0.032 0.000 0.644 226 A CB -0.112 18.881 19.000 -0.013 0.000 0.805 226 A HN 0.956 nan 8.150 nan 0.000 0.449 227 L N 0.524 121.704 121.223 -0.071 0.000 3.141 227 L HA 0.207 4.547 4.340 0.001 0.000 0.267 227 L C 0.491 177.263 176.870 -0.163 0.000 1.281 227 L CA 0.028 54.792 54.840 -0.127 0.000 1.037 227 L CB 0.067 42.040 42.059 -0.143 0.000 1.407 227 L HN 0.457 nan 8.230 nan 0.000 0.566 228 T N -4.641 109.814 114.554 -0.164 0.000 2.773 228 T HA 0.794 5.144 4.350 0.001 0.000 0.278 228 T C 0.858 175.525 174.700 -0.055 0.000 1.011 228 T CA 0.073 62.037 62.100 -0.226 0.000 1.014 228 T CB 2.240 70.807 68.868 -0.502 0.000 1.293 228 T HN 0.226 nan 8.240 nan 0.000 0.554 229 G N 1.855 110.683 108.800 0.047 0.000 2.634 229 G HA2 -0.405 3.556 3.960 0.001 0.000 0.318 229 G HA3 -0.405 3.556 3.960 0.001 0.000 0.318 229 G C 0.764 175.700 174.900 0.060 0.000 1.207 229 G CA 1.227 46.370 45.100 0.073 0.000 0.987 229 G HN 1.242 nan 8.290 nan 0.000 0.547 230 D N 0.768 121.191 120.400 0.038 0.000 2.224 230 D HA -0.018 4.622 4.640 0.001 0.000 0.205 230 D C 1.697 178.019 176.300 0.035 0.000 0.965 230 D CA 1.438 55.462 54.000 0.040 0.000 0.852 230 D CB -0.214 40.608 40.800 0.037 0.000 0.947 230 D HN 0.560 nan 8.370 nan 0.000 0.494 231 K N 0.599 121.006 120.400 0.012 0.000 2.500 231 K HA 0.346 4.666 4.320 0.001 0.000 0.206 231 K C 0.310 176.860 176.600 -0.084 0.000 1.034 231 K CA -0.260 56.022 56.287 -0.009 0.000 1.179 231 K CB 0.830 33.321 32.500 -0.015 0.000 0.884 231 K HN 0.120 nan 8.250 nan 0.000 0.493 232 A N 1.452 124.235 122.820 -0.061 0.000 2.540 232 A HA 0.094 4.415 4.320 0.001 0.000 0.239 232 A C 0.431 177.863 177.584 -0.253 0.000 1.061 232 A CA 0.029 51.992 52.037 -0.124 0.000 0.758 232 A CB -0.029 18.981 19.000 0.016 0.000 0.991 232 A HN 0.282 nan 8.150 nan 0.000 0.502 233 M N 1.813 121.060 119.600 -0.590 0.000 2.245 233 M HA 0.291 4.771 4.480 0.001 0.000 0.330 233 M C 0.827 176.915 176.300 -0.353 0.000 1.098 233 M CA 0.637 55.426 55.300 -0.853 0.000 1.172 233 M CB 0.589 32.041 32.600 -1.914 0.000 1.467 233 M HN 0.848 nan 8.290 nan 0.000 0.454 234 T N -0.481 114.049 114.554 -0.039 0.000 2.893 234 T HA 0.932 5.282 4.350 0.001 0.000 0.291 234 T C -0.789 174.033 174.700 0.203 0.000 1.028 234 T CA -0.860 61.314 62.100 0.124 0.000 0.995 234 T CB 1.999 70.951 68.868 0.139 0.000 1.051 234 T HN 0.870 nan 8.240 nan 0.000 0.470 235 A N 0.876 123.705 122.820 0.014 0.000 2.515 235 A HA 1.023 5.344 4.320 0.001 0.000 0.299 235 A C -1.169 176.340 177.584 -0.126 0.000 1.179 235 A CA -0.696 51.297 52.037 -0.073 0.000 0.656 235 A CB 0.888 19.711 19.000 -0.296 0.000 1.306 235 A HN 1.790 nan 8.150 nan 0.000 0.459 236 A N -0.700 122.067 122.820 -0.088 0.000 2.469 236 A HA 0.706 5.026 4.320 0.001 0.000 0.299 236 A C -0.534 177.048 177.584 -0.003 0.000 1.098 236 A CA -0.491 51.526 52.037 -0.033 0.000 0.737 236 A CB 0.906 19.915 19.000 0.016 0.000 1.312 236 A HN 1.609 nan 8.150 nan 0.000 0.414 237 V N 1.216 121.154 119.914 0.041 0.000 2.617 237 V HA 0.374 4.494 4.120 0.001 0.000 0.304 237 V C 1.612 177.738 176.094 0.053 0.000 1.040 237 V CA 2.223 64.570 62.300 0.077 0.000 1.149 237 V CB 0.296 32.164 31.823 0.075 0.000 0.914 237 V HN 2.178 nan 8.190 nan 0.000 0.487 238 G N 3.513 112.341 108.800 0.047 0.000 2.213 238 G HA2 -0.191 3.769 3.960 0.001 0.000 0.236 238 G HA3 -0.191 3.769 3.960 0.001 0.000 0.236 238 G C 0.113 175.027 174.900 0.024 0.000 0.991 238 G CA 0.096 45.209 45.100 0.021 0.000 0.629 238 G HN 0.645 nan 8.290 nan 0.000 0.517 239 E N 0.920 121.151 120.200 0.051 0.000 2.331 239 E HA 0.413 4.763 4.350 0.001 0.000 0.272 239 E C -0.070 176.546 176.600 0.027 0.000 1.036 239 E CA -0.235 56.198 56.400 0.054 0.000 0.864 239 E CB 0.701 30.447 29.700 0.076 0.000 1.035 239 E HN 0.293 nan 8.360 nan 0.000 0.408 240 K N 1.880 122.264 120.400 -0.027 0.000 2.234 240 K HA 0.378 4.698 4.320 0.001 0.000 0.277 240 K C -0.930 175.525 176.600 -0.241 0.000 1.038 240 K CA -0.471 55.693 56.287 -0.206 0.000 0.888 240 K CB 1.468 33.898 32.500 -0.118 0.000 1.091 240 K HN 0.150 nan 8.250 nan 0.000 0.467 241 V N 4.228 123.930 119.914 -0.355 0.000 2.588 241 V HA 0.328 4.448 4.120 0.001 0.000 0.304 241 V C -0.968 174.956 176.094 -0.283 0.000 1.042 241 V CA -1.036 61.172 62.300 -0.154 0.000 0.877 241 V CB 1.740 33.649 31.823 0.143 0.000 0.996 241 V HN 0.566 nan 8.190 nan 0.000 0.425 242 L N 6.030 127.117 121.223 -0.227 0.000 2.272 242 L HA 0.638 4.978 4.340 0.001 0.000 0.289 242 L C -0.583 176.276 176.870 -0.018 0.000 1.032 242 L CA 0.180 54.928 54.840 -0.154 0.000 0.810 242 L CB 1.040 42.847 42.059 -0.419 0.000 1.205 242 L HN 0.556 nan 8.230 nan 0.000 0.422 243 I N 6.067 126.697 120.570 0.101 0.000 2.328 243 I HA 0.313 4.484 4.170 0.001 0.000 0.287 243 I C -0.546 175.702 176.117 0.220 0.000 1.012 243 I CA -0.769 60.625 61.300 0.157 0.000 1.195 243 I CB 1.474 39.552 38.000 0.129 0.000 1.350 243 I HN 0.223 nan 8.210 nan 0.000 0.464 244 V N 5.827 125.860 119.914 0.199 0.000 2.498 244 V HA 0.252 4.373 4.120 0.001 0.000 0.279 244 V C -0.400 175.905 176.094 0.351 0.000 1.048 244 V CA -0.362 62.087 62.300 0.249 0.000 0.967 244 V CB 1.101 33.014 31.823 0.150 0.000 0.988 244 V HN 0.653 nan 8.190 nan 0.000 0.473 245 H N 2.626 121.845 119.070 0.249 0.000 2.759 245 H HA 0.653 5.209 4.556 0.001 0.000 0.354 245 H C -0.327 175.102 175.328 0.169 0.000 1.074 245 H CA -0.187 55.979 56.048 0.196 0.000 1.226 245 H CB 1.629 31.534 29.762 0.238 0.000 1.648 245 H HN 0.801 nan 8.280 nan 0.000 0.529 246 S N 4.568 120.427 115.700 0.265 0.000 2.599 246 S HA 0.499 4.970 4.470 0.001 0.000 0.294 246 S C -1.178 173.505 174.600 0.138 0.000 1.094 246 S CA -0.924 57.396 58.200 0.200 0.000 0.931 246 S CB 2.491 65.804 63.200 0.188 0.000 1.093 246 S HN 0.615 nan 8.310 nan 0.000 0.488 247 Q N 0.467 120.312 119.800 0.076 0.000 2.406 247 Q HA 0.474 4.815 4.340 0.001 0.000 0.244 247 Q C 0.024 176.018 176.000 -0.009 0.000 0.884 247 Q CA -0.299 55.520 55.803 0.026 0.000 0.813 247 Q CB 1.672 30.430 28.738 0.033 0.000 1.368 247 Q HN 0.977 nan 8.270 nan 0.000 0.439 248 A N 3.065 125.859 122.820 -0.044 0.000 2.119 248 A HA -0.031 4.289 4.320 0.001 0.000 0.216 248 A C 1.188 178.720 177.584 -0.087 0.000 1.152 248 A CA 1.597 53.584 52.037 -0.083 0.000 0.708 248 A CB 0.161 19.086 19.000 -0.125 0.000 0.805 248 A HN 0.619 nan 8.150 nan 0.000 0.460 249 N N -1.905 116.768 118.700 -0.046 0.000 2.266 249 N HA 0.154 4.894 4.740 0.001 0.000 0.217 249 N C 0.132 175.650 175.510 0.015 0.000 1.211 249 N CA 0.030 53.067 53.050 -0.021 0.000 0.881 249 N CB 0.557 39.045 38.487 0.002 0.000 1.153 249 N HN 0.333 nan 8.380 nan 0.000 0.489 250 R N 0.096 120.602 120.500 0.010 0.000 2.643 250 R HA 0.248 4.588 4.340 0.001 0.000 0.269 250 R C -1.577 174.708 176.300 -0.026 0.000 1.037 250 R CA -0.638 55.474 56.100 0.020 0.000 0.894 250 R CB 0.929 31.259 30.300 0.050 0.000 1.238 250 R HN 0.009 nan 8.270 nan 0.000 0.459 251 D N 1.141 121.522 120.400 -0.032 0.000 2.423 251 D HA 0.132 4.773 4.640 0.001 0.000 0.238 251 D C -0.172 176.031 176.300 -0.162 0.000 1.142 251 D CA 0.737 54.642 54.000 -0.158 0.000 0.884 251 D CB 1.515 42.304 40.800 -0.018 0.000 1.199 251 D HN 0.413 nan 8.370 nan 0.000 0.438 252 T N -0.399 113.960 114.554 -0.325 0.000 2.864 252 T HA 0.581 4.931 4.350 0.001 0.000 0.299 252 T C -1.395 173.119 174.700 -0.310 0.000 1.166 252 T CA -0.995 60.971 62.100 -0.223 0.000 1.007 252 T CB 1.037 69.828 68.868 -0.128 0.000 1.219 252 T HN 0.508 nan 8.240 nan 0.000 0.506 253 R N 1.955 122.332 120.500 -0.204 0.000 2.639 253 R HA 0.403 4.743 4.340 0.001 0.000 0.273 253 R C -3.185 172.872 176.300 -0.404 0.000 1.732 253 R CA -1.780 54.216 56.100 -0.174 0.000 1.586 253 R CB 0.700 31.037 30.300 0.062 0.000 1.263 253 R HN 0.312 nan 8.270 nan 0.000 0.615 254 P HA 0.056 nan 4.420 nan 0.000 0.269 254 P C -1.095 175.420 177.300 -1.309 0.000 1.209 254 P CA 0.106 62.551 63.100 -1.092 0.000 0.776 254 P CB 0.483 31.425 31.700 -1.263 0.000 0.876 255 H N 1.192 119.651 119.070 -1.019 0.000 3.026 255 H HA 0.489 5.045 4.556 0.001 0.000 0.352 255 H C -1.716 173.455 175.328 -0.261 0.000 1.090 255 H CA -0.930 54.739 56.048 -0.631 0.000 1.268 255 H CB 0.799 30.418 29.762 -0.239 0.000 1.816 255 H HN 0.188 nan 8.280 nan 0.000 0.518 256 L N 6.809 127.947 121.223 -0.142 0.000 2.259 256 L HA 0.397 4.738 4.340 0.001 0.000 0.288 256 L C -0.904 176.064 176.870 0.162 0.000 1.051 256 L CA -0.160 54.789 54.840 0.181 0.000 0.824 256 L CB -0.001 42.099 42.059 0.068 0.000 1.206 256 L HN 0.608 nan 8.230 nan 0.000 0.429 257 I N 6.489 127.327 120.570 0.447 0.000 2.505 257 I HA 0.259 4.429 4.170 0.001 0.000 0.287 257 I C 1.393 177.671 176.117 0.268 0.000 1.104 257 I CA 0.873 62.417 61.300 0.407 0.000 1.387 257 I CB 0.120 38.327 38.000 0.345 0.000 1.404 257 I HN 0.913 nan 8.210 nan 0.000 0.528 258 G N 4.078 112.966 108.800 0.145 0.000 2.194 258 G HA2 -0.152 3.808 3.960 0.001 0.000 0.236 258 G HA3 -0.152 3.808 3.960 0.001 0.000 0.236 258 G C 0.273 175.268 174.900 0.158 0.000 0.987 258 G CA -0.232 44.900 45.100 0.053 0.000 0.635 258 G HN 0.976 nan 8.290 nan 0.000 0.520 259 G N -1.374 107.422 108.800 -0.007 0.000 3.243 259 G HA2 0.770 4.731 3.960 0.001 0.000 0.248 259 G HA3 0.770 4.731 3.960 0.001 0.000 0.248 259 G C -0.961 173.384 174.900 -0.925 0.000 1.267 259 G CA -0.168 44.721 45.100 -0.352 0.000 0.906 259 G HN 0.630 nan 8.290 nan 0.000 0.592 260 H N -2.467 116.123 119.070 -0.801 0.000 2.960 260 H HA 0.552 5.108 4.556 0.001 0.000 0.323 260 H C -0.025 175.010 175.328 -0.488 0.000 1.326 260 H CA -0.176 55.622 56.048 -0.417 0.000 1.124 260 H CB 1.766 31.431 29.762 -0.162 0.000 1.853 260 H HN 0.786 nan 8.280 nan 0.000 0.536 261 G N 0.336 109.051 108.800 -0.143 0.000 2.475 261 G HA2 0.113 4.073 3.960 0.001 0.000 0.322 261 G HA3 0.113 4.073 3.960 0.001 0.000 0.322 261 G C -0.126 174.646 174.900 -0.214 0.000 1.044 261 G CA -0.371 44.473 45.100 -0.427 0.000 1.047 261 G HN 0.594 nan 8.290 nan 0.000 0.436 262 D N 1.261 121.647 120.400 -0.023 0.000 2.104 262 D HA -0.074 4.566 4.640 0.001 0.000 0.194 262 D C -0.059 175.877 176.300 -0.607 0.000 0.994 262 D CA 1.592 55.466 54.000 -0.211 0.000 0.830 262 D CB 0.097 40.866 40.800 -0.053 0.000 0.959 262 D HN 0.505 nan 8.370 nan 0.000 0.452 263 Y N -0.936 119.260 120.300 -0.173 0.000 2.391 263 Y HA 0.489 5.039 4.550 0.001 0.000 0.341 263 Y C -0.369 175.209 175.900 -0.536 0.000 0.965 263 Y CA -0.961 56.885 58.100 -0.423 0.000 1.067 263 Y CB 2.331 40.438 38.460 -0.588 0.000 1.199 263 Y HN -0.417 nan 8.280 nan 0.000 0.450 264 V N 2.530 122.144 119.914 -0.499 0.000 2.488 264 V HA 0.184 4.304 4.120 0.001 0.000 0.293 264 V C -1.042 174.843 176.094 -0.348 0.000 1.027 264 V CA -1.203 60.821 62.300 -0.460 0.000 0.862 264 V CB 1.374 32.821 31.823 -0.626 0.000 1.008 264 V HN 0.791 nan 8.190 nan 0.000 0.428 265 W N 4.049 125.353 121.300 0.006 0.000 2.081 265 W HA 0.320 4.980 4.660 0.001 0.000 0.433 265 W C 1.099 177.617 176.519 -0.003 0.000 0.876 265 W CA -0.196 57.169 57.345 0.035 0.000 1.631 265 W CB 0.483 30.003 29.460 0.101 0.000 1.757 265 W HN 0.816 nan 8.180 nan 0.000 0.298 266 A N 1.721 124.623 122.820 0.137 0.000 2.015 266 A HA -0.174 4.146 4.320 0.001 0.000 0.219 266 A C 2.112 179.780 177.584 0.139 0.000 1.163 266 A CA 2.085 54.218 52.037 0.160 0.000 0.646 266 A CB -0.507 18.600 19.000 0.179 0.000 0.806 266 A HN 0.474 nan 8.150 nan 0.000 0.448 267 T N -4.660 109.959 114.554 0.107 0.000 3.088 267 T HA 0.356 4.706 4.350 0.001 0.000 0.259 267 T C 1.488 176.157 174.700 -0.052 0.000 1.122 267 T CA 1.199 63.324 62.100 0.043 0.000 1.095 267 T CB -0.064 68.826 68.868 0.037 0.000 0.930 267 T HN 1.654 nan 8.240 nan 0.000 0.508 268 G N 1.277 110.054 108.800 -0.039 0.000 2.176 268 G HA2 -0.193 3.768 3.960 0.001 0.000 0.253 268 G HA3 -0.193 3.768 3.960 0.001 0.000 0.253 268 G C -0.110 174.445 174.900 -0.575 0.000 0.979 268 G CA 0.035 44.993 45.100 -0.237 0.000 0.641 268 G HN 0.613 nan 8.290 nan 0.000 0.530 269 K N 0.050 120.228 120.400 -0.370 0.000 2.307 269 K HA 0.582 4.902 4.320 0.001 0.000 0.263 269 K C 0.569 177.046 176.600 -0.206 0.000 0.973 269 K CA -1.117 54.916 56.287 -0.424 0.000 0.846 269 K CB 0.883 33.258 32.500 -0.208 0.000 1.100 269 K HN 0.136 nan 8.250 nan 0.000 0.438 270 F N 0.606 120.476 119.950 -0.133 0.000 2.661 270 F HA -0.053 4.475 4.527 0.000 0.000 0.298 270 F C 1.372 177.207 175.800 0.058 0.000 1.137 270 F CA 0.168 58.060 58.000 -0.180 0.000 1.454 270 F CB 0.197 39.003 39.000 -0.325 0.000 1.103 270 F HN 0.405 nan 8.300 nan 0.000 0.577 271 N N -0.403 118.421 118.700 0.206 0.000 2.412 271 N HA -0.007 4.734 4.740 0.001 0.000 0.184 271 N C 0.082 175.690 175.510 0.164 0.000 1.101 271 N CA 0.510 53.663 53.050 0.171 0.000 0.881 271 N CB -0.090 38.469 38.487 0.120 0.000 0.969 271 N HN -0.026 nan 8.380 nan 0.000 0.459 272 T N 3.657 118.325 114.554 0.189 0.000 2.727 272 T HA 0.270 4.620 4.350 0.001 0.000 0.298 272 T C -2.452 172.402 174.700 0.257 0.000 0.942 272 T CA -1.328 60.878 62.100 0.176 0.000 0.997 272 T CB 1.720 70.671 68.868 0.139 0.000 0.917 272 T HN 0.013 nan 8.240 nan 0.000 0.487 273 P HA 0.128 nan 4.420 nan 0.000 0.266 273 P C -2.427 174.887 177.300 0.023 0.000 1.193 273 P CA -1.215 61.970 63.100 0.142 0.000 0.770 273 P CB -0.398 31.345 31.700 0.072 0.000 0.836 274 P HA 0.144 nan 4.420 nan 0.000 0.275 274 P C -0.474 176.668 177.300 -0.263 0.000 1.228 274 P CA -0.042 62.748 63.100 -0.516 0.000 0.786 274 P CB 0.714 31.721 31.700 -1.156 0.000 0.927 275 D N 0.181 120.444 120.400 -0.229 0.000 2.357 275 D HA 0.253 4.893 4.640 0.001 0.000 0.242 275 D C 0.238 176.398 176.300 -0.234 0.000 1.153 275 D CA 0.124 54.025 54.000 -0.165 0.000 0.918 275 D CB 0.848 41.586 40.800 -0.103 0.000 1.181 275 D HN 0.200 nan 8.370 nan 0.000 0.435 276 V N -2.545 117.243 119.914 -0.210 0.000 3.040 276 V HA 0.439 4.559 4.120 0.001 0.000 0.312 276 V C -0.436 175.519 176.094 -0.232 0.000 1.115 276 V CA -0.975 61.145 62.300 -0.300 0.000 0.998 276 V CB 2.083 33.701 31.823 -0.341 0.000 1.042 276 V HN 0.506 nan 8.190 nan 0.000 0.433 277 D N 0.185 120.422 120.400 -0.272 0.000 2.837 277 D HA -0.138 4.502 4.640 0.001 0.000 0.230 277 D C 0.193 176.436 176.300 -0.095 0.000 1.152 277 D CA 1.053 54.927 54.000 -0.210 0.000 0.736 277 D CB -0.661 40.016 40.800 -0.204 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.429 278 Q N 0.159 119.924 119.800 -0.059 0.000 2.332 278 Q HA 0.104 4.445 4.340 0.001 0.000 0.263 278 Q C 1.773 177.914 176.000 0.236 0.000 0.979 278 Q CA 0.284 56.136 55.803 0.082 0.000 0.885 278 Q CB 0.925 29.703 28.738 0.066 0.000 1.218 278 Q HN 0.596 nan 8.270 nan 0.000 0.405 279 E N 0.972 121.308 120.200 0.226 0.000 2.075 279 E HA 0.029 4.379 4.350 0.001 0.000 0.190 279 E C -0.298 176.354 176.600 0.087 0.000 0.969 279 E CA 0.578 57.062 56.400 0.140 0.000 0.815 279 E CB 0.355 30.141 29.700 0.143 0.000 0.776 279 E HN 0.357 nan 8.360 nan 0.000 0.457 280 T N 1.086 115.756 114.554 0.194 0.000 2.991 280 T HA 0.383 4.733 4.350 0.001 0.000 0.303 280 T C -1.481 173.338 174.700 0.200 0.000 1.015 280 T CA -0.875 61.250 62.100 0.041 0.000 1.007 280 T CB 0.811 69.674 68.868 -0.009 0.000 1.034 280 T HN 0.364 nan 8.240 nan 0.000 0.446 281 W N 2.254 123.578 121.300 0.041 0.000 2.594 281 W HA 0.882 5.542 4.660 0.001 0.000 0.365 281 W C -1.248 175.351 176.519 0.132 0.000 1.196 281 W CA -1.459 55.929 57.345 0.071 0.000 1.258 281 W CB 0.657 30.143 29.460 0.043 0.000 1.405 281 W HN 0.506 nan 8.180 nan 0.000 0.640 282 F N 1.939 122.000 119.950 0.186 0.000 2.539 282 F HA 0.611 5.138 4.527 0.001 0.000 0.318 282 F C -1.234 174.620 175.800 0.090 0.000 1.135 282 F CA -1.658 56.378 58.000 0.060 0.000 0.915 282 F CB 0.996 40.025 39.000 0.048 0.000 1.176 282 F HN 0.249 nan 8.300 nan 0.000 0.440 283 I N 8.438 128.660 120.570 -0.580 0.000 2.410 283 I HA 0.362 4.532 4.170 0.001 0.000 0.286 283 I C -2.327 173.396 176.117 -0.657 0.000 1.009 283 I CA -2.102 58.962 61.300 -0.393 0.000 1.111 283 I CB 1.963 39.861 38.000 -0.171 0.000 1.262 283 I HN 0.366 nan 8.210 nan 0.000 0.443 284 P HA 0.111 nan 4.420 nan 0.000 0.274 284 P C 0.186 177.418 177.300 -0.115 0.000 1.231 284 P CA -0.122 62.833 63.100 -0.242 0.000 0.790 284 P CB 0.753 32.469 31.700 0.027 0.000 0.951 285 G N 0.554 109.317 108.800 -0.063 0.000 2.321 285 G HA2 0.275 4.236 3.960 0.001 0.000 0.237 285 G HA3 0.275 4.236 3.960 0.001 0.000 0.237 285 G C 1.027 175.947 174.900 0.033 0.000 1.282 285 G CA 0.369 45.462 45.100 -0.011 0.000 0.886 285 G HN 0.905 nan 8.290 nan 0.000 0.528 286 G N -0.247 108.585 108.800 0.053 0.000 2.132 286 G HA2 0.270 4.230 3.960 0.001 0.000 0.234 286 G HA3 0.270 4.230 3.960 0.001 0.000 0.234 286 G C 0.334 175.363 174.900 0.215 0.000 0.989 286 G CA 0.748 45.947 45.100 0.165 0.000 0.676 286 G HN 2.127 nan 8.290 nan 0.000 0.522 287 A N -1.255 121.624 122.820 0.099 0.000 2.566 287 A HA 1.109 5.429 4.320 0.001 0.000 0.292 287 A C -0.119 177.489 177.584 0.039 0.000 1.112 287 A CA 0.245 52.332 52.037 0.082 0.000 0.707 287 A CB 1.290 20.317 19.000 0.044 0.000 1.302 287 A HN 2.083 nan 8.150 nan 0.000 0.409 288 A N -0.437 122.389 122.820 0.009 0.000 2.356 288 A HA 0.926 5.246 4.320 0.001 0.000 0.323 288 A C 0.165 177.754 177.584 0.008 0.000 1.119 288 A CA -0.053 52.001 52.037 0.027 0.000 0.790 288 A CB 1.487 20.484 19.000 -0.004 0.000 1.273 288 A HN 2.157 nan 8.150 nan 0.000 0.452 289 G N -1.050 107.814 108.800 0.106 0.000 2.730 289 G HA2 0.842 4.802 3.960 0.001 0.000 0.289 289 G HA3 0.842 4.802 3.960 0.001 0.000 0.289 289 G C -0.848 174.186 174.900 0.223 0.000 1.341 289 G CA -0.139 45.050 45.100 0.148 0.000 0.932 289 G HN 1.841 nan 8.290 nan 0.000 0.481 290 A N -1.200 121.788 122.820 0.281 0.000 2.488 290 A HA 0.905 5.225 4.320 0.001 0.000 0.298 290 A C -0.514 177.274 177.584 0.339 0.000 1.044 290 A CA 0.048 52.292 52.037 0.345 0.000 0.693 290 A CB 1.527 20.750 19.000 0.371 0.000 1.272 290 A HN 2.144 nan 8.150 nan 0.000 0.402 291 A N 1.097 124.053 122.820 0.227 0.000 2.365 291 A HA 0.813 5.133 4.320 0.001 0.000 0.318 291 A C -1.371 176.336 177.584 0.206 0.000 1.091 291 A CA -0.407 51.633 52.037 0.004 0.000 0.763 291 A CB 0.885 19.657 19.000 -0.380 0.000 1.248 291 A HN 1.484 nan 8.150 nan 0.000 0.442 292 F N 2.309 122.305 119.950 0.077 0.000 2.467 292 F HA 0.670 5.198 4.527 0.001 0.000 0.336 292 F C -1.286 174.606 175.800 0.152 0.000 1.123 292 F CA -0.524 57.579 58.000 0.172 0.000 0.964 292 F CB 1.377 40.543 39.000 0.277 0.000 1.136 292 F HN 0.595 nan 8.300 nan 0.000 0.447 293 Y N 3.624 123.777 120.300 -0.244 0.000 2.470 293 Y HA 0.464 5.014 4.550 0.001 0.000 0.341 293 Y C -1.007 174.679 175.900 -0.356 0.000 1.021 293 Y CA -1.091 56.847 58.100 -0.269 0.000 1.025 293 Y CB 2.031 40.206 38.460 -0.475 0.000 1.266 293 Y HN 0.506 nan 8.280 nan 0.000 0.448 294 T N 7.230 121.307 114.554 -0.795 0.000 2.753 294 T HA 0.367 4.717 4.350 0.001 0.000 0.297 294 T C -0.571 173.517 174.700 -1.020 0.000 0.981 294 T CA -0.235 61.490 62.100 -0.624 0.000 0.956 294 T CB -0.455 68.261 68.868 -0.253 0.000 0.936 294 T HN 0.364 nan 8.240 nan 0.000 0.463 295 F N 2.559 122.137 119.950 -0.621 0.000 2.572 295 F HA 0.121 4.648 4.527 0.001 0.000 0.370 295 F C 1.813 177.478 175.800 -0.225 0.000 1.103 295 F CA 0.217 57.972 58.000 -0.408 0.000 1.286 295 F CB 0.807 39.683 39.000 -0.207 0.000 1.105 295 F HN 0.477 nan 8.300 nan 0.000 0.583 296 Q N 1.095 120.942 119.800 0.077 0.000 2.245 296 Q HA 0.170 4.511 4.340 0.001 0.000 0.250 296 Q C -0.314 175.722 176.000 0.060 0.000 0.830 296 Q CA 0.326 56.150 55.803 0.035 0.000 0.950 296 Q CB 1.204 29.938 28.738 -0.006 0.000 1.124 296 Q HN 0.616 nan 8.270 nan 0.000 0.502 297 Q N 1.012 120.941 119.800 0.215 0.000 2.359 297 Q HA 0.462 4.802 4.340 0.001 0.000 0.274 297 Q C -2.517 173.710 176.000 0.378 0.000 1.074 297 Q CA -1.775 54.120 55.803 0.154 0.000 0.810 297 Q CB 2.986 31.733 28.738 0.015 0.000 1.342 297 Q HN -0.013 nan 8.270 nan 0.000 0.427 298 P HA 0.530 nan 4.420 nan 0.000 0.278 298 P C 0.050 177.579 177.300 0.381 0.000 1.266 298 P CA 0.289 63.593 63.100 0.340 0.000 0.807 298 P CB 1.099 32.967 31.700 0.280 0.000 1.094 299 G N -0.480 108.490 108.800 0.284 0.000 2.362 299 G HA2 -0.044 3.916 3.960 0.001 0.000 0.517 299 G HA3 -0.044 3.916 3.960 0.001 0.000 0.517 299 G C -1.210 173.818 174.900 0.213 0.000 1.256 299 G CA -0.707 44.505 45.100 0.187 0.000 1.027 299 G HN 0.488 nan 8.290 nan 0.000 0.491 300 I N 0.731 121.358 120.570 0.095 0.000 2.365 300 I HA 0.505 4.676 4.170 0.001 0.000 0.291 300 I C -0.403 175.773 176.117 0.097 0.000 1.004 300 I CA -0.537 60.830 61.300 0.111 0.000 1.311 300 I CB 0.898 38.874 38.000 -0.040 0.000 1.401 300 I HN 0.404 nan 8.210 nan 0.000 0.491 301 Y N 4.152 124.562 120.300 0.183 0.000 2.446 301 Y HA 0.711 5.262 4.550 0.001 0.000 0.338 301 Y C 0.289 176.374 175.900 0.308 0.000 1.055 301 Y CA -1.013 57.251 58.100 0.273 0.000 1.101 301 Y CB 1.853 40.552 38.460 0.399 0.000 1.221 301 Y HN 0.560 nan 8.280 nan 0.000 0.460 302 A N 2.472 125.575 122.820 0.471 0.000 2.317 302 A HA 0.590 4.911 4.320 0.001 0.000 0.327 302 A C -2.049 175.874 177.584 0.566 0.000 1.178 302 A CA -0.603 51.756 52.037 0.537 0.000 0.817 302 A CB 0.371 19.656 19.000 0.475 0.000 1.189 302 A HN 0.706 nan 8.150 nan 0.000 0.489 303 Y N 3.013 123.568 120.300 0.425 0.000 2.328 303 Y HA 0.544 5.095 4.550 0.001 0.000 0.336 303 Y C -0.367 175.732 175.900 0.332 0.000 0.960 303 Y CA -0.622 57.698 58.100 0.366 0.000 1.134 303 Y CB 1.580 40.288 38.460 0.414 0.000 1.166 303 Y HN 0.879 nan 8.280 nan 0.000 0.464 304 V N 3.141 122.968 119.914 -0.145 0.000 3.078 304 V HA 0.544 4.664 4.120 0.001 0.000 0.311 304 V C -0.996 174.979 176.094 -0.199 0.000 1.138 304 V CA -1.225 61.002 62.300 -0.122 0.000 1.007 304 V CB 1.949 33.594 31.823 -0.295 0.000 1.045 304 V HN 0.832 nan 8.190 nan 0.000 0.432 305 N N 1.652 120.285 118.700 -0.111 0.000 2.420 305 N HA 0.105 4.845 4.740 0.001 0.000 0.262 305 N C 0.345 175.739 175.510 -0.194 0.000 1.144 305 N CA 0.176 53.139 53.050 -0.146 0.000 0.952 305 N CB 0.237 38.654 38.487 -0.115 0.000 1.081 305 N HN 0.970 nan 8.380 nan 0.000 0.480 306 H N 3.212 122.152 119.070 -0.215 0.000 2.592 306 H HA 0.049 4.605 4.556 0.001 0.000 0.291 306 H C -0.301 174.952 175.328 -0.124 0.000 1.052 306 H CA -0.044 55.889 56.048 -0.192 0.000 1.175 306 H CB -0.035 29.596 29.762 -0.219 0.000 1.378 306 H HN 0.523 nan 8.280 nan 0.000 0.576 307 N N 1.572 120.249 118.700 -0.037 0.000 2.415 307 N HA -0.024 4.716 4.740 0.001 0.000 0.250 307 N C 1.085 176.510 175.510 -0.141 0.000 1.127 307 N CA -0.125 52.897 53.050 -0.048 0.000 0.945 307 N CB 0.375 38.843 38.487 -0.030 0.000 1.196 307 N HN 0.364 nan 8.380 nan 0.000 0.499 308 L N 3.849 124.984 121.223 -0.146 0.000 2.275 308 L HA -0.078 4.262 4.340 0.001 0.000 0.215 308 L C 1.943 178.792 176.870 -0.035 0.000 1.119 308 L CA 0.644 55.405 54.840 -0.132 0.000 0.790 308 L CB -0.127 41.900 42.059 -0.053 0.000 0.919 308 L HN 0.567 nan 8.230 nan 0.000 0.443 309 I N -0.100 120.444 120.570 -0.043 0.000 2.179 309 I HA -0.260 3.911 4.170 0.001 0.000 0.242 309 I C 2.403 178.465 176.117 -0.093 0.000 1.088 309 I CA 1.401 62.677 61.300 -0.039 0.000 1.357 309 I CB -0.315 37.665 38.000 -0.033 0.000 1.051 309 I HN 0.272 nan 8.210 nan 0.000 0.409 310 E N 1.084 121.205 120.200 -0.131 0.000 2.110 310 E HA -0.200 4.150 4.350 0.001 0.000 0.193 310 E C 2.352 178.781 176.600 -0.286 0.000 0.988 310 E CA 1.295 57.587 56.400 -0.180 0.000 0.804 310 E CB -0.195 29.410 29.700 -0.158 0.000 0.745 310 E HN 0.533 nan 8.360 nan 0.000 0.458 311 A N 0.507 123.094 122.820 -0.388 0.000 1.873 311 A HA -0.096 4.224 4.320 0.001 0.000 0.215 311 A C 1.728 178.919 177.584 -0.654 0.000 1.186 311 A CA 1.156 52.786 52.037 -0.678 0.000 0.616 311 A CB -0.438 17.941 19.000 -1.036 0.000 0.823 311 A HN 0.220 nan 8.150 nan 0.000 0.442 312 F N -1.555 118.307 119.950 -0.146 0.000 2.720 312 F HA 0.191 4.718 4.527 0.001 0.000 0.301 312 F C 2.266 178.006 175.800 -0.100 0.000 1.103 312 F CA 0.088 58.021 58.000 -0.112 0.000 1.291 312 F CB 0.574 39.516 39.000 -0.098 0.000 1.086 312 F HN 0.104 nan 8.300 nan 0.000 0.592 313 E N 0.141 120.357 120.200 0.026 0.000 2.244 313 E HA 0.180 4.530 4.350 0.001 0.000 0.196 313 E C 2.034 178.582 176.600 -0.087 0.000 0.939 313 E CA 0.656 57.043 56.400 -0.022 0.000 0.884 313 E CB 0.264 29.948 29.700 -0.027 0.000 0.850 313 E HN 0.368 nan 8.360 nan 0.000 0.481 314 L N -0.976 120.166 121.223 -0.134 0.000 2.513 314 L HA 0.285 4.626 4.340 0.001 0.000 0.222 314 L C 1.339 178.100 176.870 -0.182 0.000 1.096 314 L CA 0.679 55.413 54.840 -0.176 0.000 0.857 314 L CB 0.483 42.439 42.059 -0.170 0.000 1.026 314 L HN 0.256 nan 8.230 nan 0.000 0.469 315 G N -0.043 108.626 108.800 -0.218 0.000 2.227 315 G HA2 -0.157 3.804 3.960 0.001 0.000 0.168 315 G HA3 -0.157 3.804 3.960 0.001 0.000 0.168 315 G C 0.418 175.051 174.900 -0.444 0.000 1.006 315 G CA -0.153 44.801 45.100 -0.242 0.000 0.684 315 G HN 0.273 nan 8.290 nan 0.000 0.489 316 A N 0.317 122.781 122.820 -0.594 0.000 3.091 316 A HA 0.844 5.165 4.320 0.001 0.000 0.264 316 A C 0.678 177.643 177.584 -1.032 0.000 1.673 316 A CA 1.117 52.508 52.037 -1.076 0.000 1.362 316 A CB -0.667 17.864 19.000 -0.781 0.000 1.137 316 A HN 2.003 nan 8.150 nan 0.000 0.617 317 A N 0.442 122.814 122.820 -0.747 0.000 2.427 317 A HA 0.829 5.149 4.320 0.001 0.000 0.298 317 A C -0.209 177.398 177.584 0.039 0.000 1.036 317 A CA 0.180 52.064 52.037 -0.254 0.000 0.701 317 A CB 1.118 19.930 19.000 -0.313 0.000 1.250 317 A HN 1.696 nan 8.150 nan 0.000 0.412 318 A N 1.576 124.591 122.820 0.325 0.000 2.435 318 A HA 0.906 5.226 4.320 0.001 0.000 0.296 318 A C -0.707 177.021 177.584 0.241 0.000 1.147 318 A CA -0.559 51.592 52.037 0.190 0.000 0.775 318 A CB 0.971 20.106 19.000 0.225 0.000 1.340 318 A HN 0.961 nan 8.150 nan 0.000 0.427 319 H N -1.184 117.907 119.070 0.035 0.000 2.622 319 H HA 0.573 5.129 4.556 0.001 0.000 0.363 319 H C -1.724 173.527 175.328 -0.129 0.000 1.151 319 H CA -0.424 55.670 56.048 0.078 0.000 1.184 319 H CB 1.935 31.745 29.762 0.080 0.000 1.643 319 H HN 0.503 nan 8.280 nan 0.000 0.531 320 F N 1.531 121.613 119.950 0.221 0.000 2.458 320 F HA 0.343 4.870 4.527 0.001 0.000 0.336 320 F C 0.020 175.876 175.800 0.093 0.000 1.114 320 F CA -0.785 57.249 58.000 0.057 0.000 0.987 320 F CB 1.533 40.526 39.000 -0.012 0.000 1.130 320 F HN 0.198 nan 8.300 nan 0.000 0.458 321 K N 3.333 123.837 120.400 0.174 0.000 2.265 321 K HA 0.634 4.954 4.320 0.001 0.000 0.267 321 K C -1.292 175.351 176.600 0.072 0.000 0.994 321 K CA -0.653 55.715 56.287 0.135 0.000 0.860 321 K CB 2.099 34.653 32.500 0.091 0.000 1.099 321 K HN 0.321 nan 8.250 nan 0.000 0.448 322 V N 2.675 122.637 119.914 0.080 0.000 2.540 322 V HA 0.262 4.383 4.120 0.001 0.000 0.302 322 V C 0.268 176.400 176.094 0.062 0.000 1.035 322 V CA -0.863 61.422 62.300 -0.025 0.000 0.873 322 V CB 1.735 33.476 31.823 -0.137 0.000 0.992 322 V HN 0.902 nan 8.190 nan 0.000 0.428 323 T N 1.197 115.773 114.554 0.037 0.000 2.902 323 T HA 0.916 5.266 4.350 0.001 0.000 0.280 323 T C 0.295 175.042 174.700 0.078 0.000 0.992 323 T CA 0.151 62.289 62.100 0.065 0.000 1.015 323 T CB 1.770 70.669 68.868 0.051 0.000 1.044 323 T HN 1.759 nan 8.240 nan 0.000 0.520 324 G N 0.139 108.995 108.800 0.092 0.000 2.315 324 G HA2 0.154 4.115 3.960 0.001 0.000 0.296 324 G HA3 0.154 4.115 3.960 0.001 0.000 0.296 324 G C -1.424 173.551 174.900 0.125 0.000 1.289 324 G CA -0.786 44.371 45.100 0.094 0.000 0.996 324 G HN 0.982 nan 8.290 nan 0.000 0.487 325 E N -0.042 120.228 120.200 0.116 0.000 2.227 325 E HA 0.357 4.707 4.350 0.001 0.000 0.282 325 E C -0.014 176.695 176.600 0.182 0.000 1.015 325 E CA -0.909 55.576 56.400 0.141 0.000 0.823 325 E CB 0.777 30.535 29.700 0.096 0.000 1.081 325 E HN 0.556 nan 8.360 nan 0.000 0.396 326 W N 5.079 126.410 121.300 0.052 0.000 2.181 326 W HA 0.076 4.737 4.660 0.001 0.000 0.335 326 W C -0.541 176.009 176.519 0.052 0.000 1.310 326 W CA -0.152 57.226 57.345 0.056 0.000 1.226 326 W CB 0.819 30.305 29.460 0.044 0.000 1.155 326 W HN 0.487 nan 8.180 nan 0.000 0.565 327 N N 4.467 122.728 118.700 -0.732 0.000 2.546 327 N HA 0.027 4.768 4.740 0.001 0.000 0.238 327 N C 0.318 175.526 175.510 -0.504 0.000 0.984 327 N CA -0.060 52.716 53.050 -0.457 0.000 0.935 327 N CB 0.597 38.874 38.487 -0.350 0.000 1.122 327 N HN 0.384 nan 8.380 nan 0.000 0.510 328 D N 1.500 121.845 120.400 -0.092 0.000 2.269 328 D HA -0.135 4.505 4.640 0.001 0.000 0.208 328 D C 0.819 177.142 176.300 0.038 0.000 0.963 328 D CA 0.657 54.720 54.000 0.106 0.000 0.864 328 D CB 0.460 41.379 40.800 0.198 0.000 0.936 328 D HN 0.618 nan 8.370 nan 0.000 0.505 329 D N 0.813 121.202 120.400 -0.018 0.000 2.097 329 D HA -0.099 4.541 4.640 0.001 0.000 0.195 329 D C 2.311 178.595 176.300 -0.028 0.000 0.989 329 D CA 0.706 54.698 54.000 -0.013 0.000 0.827 329 D CB -0.151 40.635 40.800 -0.022 0.000 0.966 329 D HN 0.149 nan 8.370 nan 0.000 0.456 330 L N -1.146 120.027 121.223 -0.084 0.000 2.093 330 L HA 0.029 4.369 4.340 0.001 0.000 0.208 330 L C 1.273 178.119 176.870 -0.040 0.000 1.085 330 L CA 0.565 55.357 54.840 -0.080 0.000 0.755 330 L CB -0.098 41.875 42.059 -0.142 0.000 0.904 330 L HN 0.175 nan 8.230 nan 0.000 0.435 331 M N -1.339 118.236 119.600 -0.041 0.000 2.333 331 M HA 0.289 4.770 4.480 0.001 0.000 0.286 331 M C -1.497 175.009 176.300 0.343 0.000 1.113 331 M CA -0.103 55.277 55.300 0.133 0.000 0.959 331 M CB 2.334 35.047 32.600 0.189 0.000 1.776 331 M HN -0.253 nan 8.290 nan 0.000 0.492 332 T N 1.478 116.203 114.554 0.285 0.000 2.956 332 T HA 0.387 4.737 4.350 0.001 0.000 0.312 332 T C -1.425 173.371 174.700 0.159 0.000 1.151 332 T CA -0.343 61.926 62.100 0.281 0.000 1.024 332 T CB 1.867 70.859 68.868 0.207 0.000 1.140 332 T HN 0.645 nan 8.240 nan 0.000 0.473 333 S N 3.344 119.103 115.700 0.099 0.000 2.494 333 S HA 0.264 4.734 4.470 0.001 0.000 0.312 333 S C 1.486 176.108 174.600 0.036 0.000 1.121 333 S CA -0.649 57.576 58.200 0.042 0.000 1.068 333 S CB -0.255 62.937 63.200 -0.012 0.000 1.141 333 S HN 0.543 nan 8.310 nan 0.000 0.527 334 V N 5.088 125.027 119.914 0.041 0.000 2.358 334 V HA 0.026 4.147 4.120 0.001 0.000 0.246 334 V C 0.763 176.868 176.094 0.019 0.000 1.047 334 V CA 1.190 63.509 62.300 0.033 0.000 1.035 334 V CB -0.441 31.402 31.823 0.033 0.000 0.658 334 V HN 0.730 nan 8.190 nan 0.000 0.452 335 L N 0.161 121.392 121.223 0.013 0.000 2.404 335 L HA 0.771 5.111 4.340 0.001 0.000 0.272 335 L C -0.037 176.832 176.870 -0.002 0.000 0.980 335 L CA -0.528 54.315 54.840 0.005 0.000 0.836 335 L CB 1.010 43.072 42.059 0.005 0.000 1.238 335 L HN 0.055 nan 8.230 nan 0.000 0.408 336 A N 5.765 128.579 122.820 -0.010 0.000 2.425 336 A HA 0.594 4.915 4.320 0.001 0.000 0.242 336 A C -2.197 175.377 177.584 -0.016 0.000 1.077 336 A CA -0.966 51.059 52.037 -0.020 0.000 0.781 336 A CB -0.770 18.212 19.000 -0.030 0.000 1.020 336 A HN 0.678 nan 8.150 nan 0.000 0.494 337 P HA 0.068 nan 4.420 nan 0.000 0.257 337 P C -0.346 176.945 177.300 -0.016 0.000 1.162 337 P CA 1.100 64.190 63.100 -0.017 0.000 0.762 337 P CB 0.142 31.829 31.700 -0.022 0.000 0.753 338 S N 1.320 117.012 115.700 -0.012 0.000 2.567 338 S HA 0.665 5.135 4.470 0.001 0.000 0.270 338 S C 0.109 174.704 174.600 -0.008 0.000 1.152 338 S CA -0.678 57.515 58.200 -0.011 0.000 0.835 338 S CB 0.959 64.153 63.200 -0.010 0.000 1.115 338 S HN 0.496 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925