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 1od1_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.685 174.600 0.141 0.000 1.055 1 S CA 0.000 58.248 58.200 0.080 0.000 1.107 1 S CB 0.000 63.238 63.200 0.063 0.000 0.593 2 T N -1.656 112.991 114.554 0.155 0.000 2.841 2 T HA 0.929 5.280 4.350 0.002 0.000 0.296 2 T C -0.006 174.869 174.700 0.292 0.000 1.166 2 T CA -0.395 61.872 62.100 0.278 0.000 1.007 2 T CB 1.251 70.266 68.868 0.245 0.000 1.253 2 T HN 1.898 nan 8.240 nan 0.000 0.511 3 G N -0.602 108.471 108.800 0.454 0.000 2.660 3 G HA2 0.639 4.600 3.960 0.002 0.000 0.294 3 G HA3 0.639 4.600 3.960 0.002 0.000 0.294 3 G C -1.457 173.772 174.900 0.549 0.000 1.369 3 G CA -0.772 44.583 45.100 0.425 0.000 0.912 3 G HN 0.991 nan 8.290 nan 0.000 0.479 4 S N -0.933 115.012 115.700 0.409 0.000 2.668 4 S HA 0.772 5.243 4.470 0.002 0.000 0.277 4 S C -0.577 174.181 174.600 0.263 0.000 1.170 4 S CA 0.083 58.508 58.200 0.375 0.000 0.994 4 S CB 0.997 64.423 63.200 0.376 0.000 1.051 4 S HN 1.836 nan 8.310 nan 0.000 0.484 5 A N 3.360 126.326 122.820 0.243 0.000 2.449 5 A HA 0.798 5.119 4.320 0.002 0.000 0.302 5 A C -0.189 177.448 177.584 0.089 0.000 1.048 5 A CA -0.676 51.448 52.037 0.145 0.000 0.708 5 A CB 1.568 20.643 19.000 0.125 0.000 1.274 5 A HN 0.651 nan 8.150 nan 0.000 0.410 6 T N 1.657 116.236 114.554 0.042 0.000 2.869 6 T HA 0.478 4.829 4.350 0.002 0.000 0.295 6 T C 0.244 174.934 174.700 -0.017 0.000 0.987 6 T CA 0.386 62.494 62.100 0.013 0.000 1.109 6 T CB 0.870 69.748 68.868 0.016 0.000 0.932 6 T HN 0.703 nan 8.240 nan 0.000 0.518 7 T N 2.581 117.123 114.554 -0.021 0.000 2.823 7 T HA 0.565 4.916 4.350 0.002 0.000 0.279 7 T C -0.639 174.113 174.700 0.087 0.000 0.998 7 T CA -0.487 61.616 62.100 0.004 0.000 0.994 7 T CB 0.774 69.644 68.868 0.004 0.000 0.960 7 T HN 0.565 nan 8.240 nan 0.000 0.448 8 T N 7.025 121.649 114.554 0.117 0.000 2.848 8 T HA 0.552 4.903 4.350 0.002 0.000 0.285 8 T C -2.741 171.990 174.700 0.052 0.000 0.995 8 T CA -1.198 60.956 62.100 0.090 0.000 0.970 8 T CB 1.754 70.631 68.868 0.014 0.000 0.976 8 T HN 0.408 nan 8.240 nan 0.000 0.441 9 P HA 0.177 nan 4.420 nan 0.000 0.268 9 P C 1.047 178.230 177.300 -0.195 0.000 1.205 9 P CA -0.330 62.563 63.100 -0.344 0.000 0.771 9 P CB 0.367 31.859 31.700 -0.347 0.000 0.858 10 I N -0.658 119.798 120.570 -0.191 0.000 3.059 10 I HA 0.070 4.241 4.170 0.002 0.000 0.270 10 I C 0.021 176.075 176.117 -0.105 0.000 1.238 10 I CA 0.639 61.872 61.300 -0.112 0.000 1.478 10 I CB -0.376 37.577 38.000 -0.078 0.000 1.097 10 I HN 0.204 nan 8.210 nan 0.000 0.455 11 D N -0.368 119.952 120.400 -0.132 0.000 2.692 11 D HA 0.102 4.743 4.640 0.002 0.000 0.303 11 D C 0.519 176.717 176.300 -0.170 0.000 1.278 11 D CA -0.021 53.907 54.000 -0.120 0.000 0.852 11 D CB 0.767 41.519 40.800 -0.080 0.000 1.375 11 D HN -0.063 nan 8.370 nan 0.000 0.453 12 S N -0.898 114.691 115.700 -0.185 0.000 2.507 12 S HA -0.024 4.447 4.470 0.002 0.000 0.235 12 S C 1.399 175.750 174.600 -0.416 0.000 0.988 12 S CA 0.402 58.419 58.200 -0.306 0.000 0.944 12 S CB -0.576 62.480 63.200 -0.240 0.000 0.762 12 S HN 0.497 nan 8.310 nan 0.000 0.526 13 L N 0.542 121.644 121.223 -0.202 0.000 2.640 13 L HA 0.257 4.598 4.340 0.002 0.000 0.230 13 L C -0.343 176.517 176.870 -0.017 0.000 1.123 13 L CA -0.078 54.709 54.840 -0.089 0.000 0.900 13 L CB -0.316 41.790 42.059 0.078 0.000 1.146 13 L HN 0.089 nan 8.230 nan 0.000 0.484 14 D N 0.228 120.576 120.400 -0.087 0.000 2.746 14 D HA -0.205 4.436 4.640 0.002 0.000 0.236 14 D C 0.693 176.996 176.300 0.006 0.000 1.129 14 D CA 0.713 54.621 54.000 -0.154 0.000 0.691 14 D CB -0.940 39.843 40.800 -0.028 0.000 1.077 14 D HN 0.297 nan 8.370 nan 0.000 0.432 15 D N -0.632 119.797 120.400 0.048 0.000 2.178 15 D HA 0.053 4.694 4.640 0.002 0.000 0.201 15 D C 1.079 177.415 176.300 0.061 0.000 0.980 15 D CA 1.802 55.880 54.000 0.131 0.000 0.842 15 D CB 0.331 41.179 40.800 0.080 0.000 0.948 15 D HN 0.576 nan 8.370 nan 0.000 0.472 16 A N -1.025 121.751 122.820 -0.075 0.000 2.586 16 A HA 0.552 4.873 4.320 0.002 0.000 0.290 16 A C -1.934 175.522 177.584 -0.215 0.000 1.086 16 A CA -0.717 51.312 52.037 -0.013 0.000 0.665 16 A CB 0.774 19.803 19.000 0.049 0.000 1.279 16 A HN -0.015 nan 8.150 nan 0.000 0.423 17 Y N -0.114 120.224 120.300 0.063 0.000 2.409 17 Y HA 0.661 5.212 4.550 0.002 0.000 0.343 17 Y C 0.269 176.171 175.900 0.004 0.000 0.973 17 Y CA -0.652 57.469 58.100 0.035 0.000 1.064 17 Y CB 1.865 40.357 38.460 0.054 0.000 1.207 17 Y HN 0.734 nan 8.280 nan 0.000 0.452 18 I N -0.577 120.048 120.570 0.091 0.000 2.530 18 I HA 0.855 5.026 4.170 0.002 0.000 0.297 18 I C -0.869 175.203 176.117 -0.076 0.000 1.011 18 I CA -0.709 60.589 61.300 -0.004 0.000 1.107 18 I CB 2.339 40.326 38.000 -0.023 0.000 1.285 18 I HN 0.444 nan 8.210 nan 0.000 0.436 19 T N 5.110 119.543 114.554 -0.201 0.000 2.848 19 T HA 0.476 4.827 4.350 0.002 0.000 0.285 19 T C -2.730 171.859 174.700 -0.185 0.000 0.995 19 T CA -1.216 60.691 62.100 -0.321 0.000 0.970 19 T CB 1.795 70.084 68.868 -0.965 0.000 0.976 19 T HN 0.510 nan 8.240 nan 0.000 0.441 20 P HA 0.382 nan 4.420 nan 0.000 0.276 20 P C -1.065 176.206 177.300 -0.047 0.000 1.230 20 P CA -0.359 62.705 63.100 -0.061 0.000 0.776 20 P CB 0.837 32.513 31.700 -0.040 0.000 0.888 21 V N 3.969 123.853 119.914 -0.050 0.000 2.577 21 V HA 0.230 4.351 4.120 0.002 0.000 0.303 21 V C -0.128 175.915 176.094 -0.085 0.000 1.042 21 V CA -0.631 61.621 62.300 -0.080 0.000 0.872 21 V CB 1.843 33.597 31.823 -0.115 0.000 0.998 21 V HN 0.392 nan 8.190 nan 0.000 0.423 22 Q N 3.999 123.751 119.800 -0.080 0.000 2.274 22 Q HA 0.671 5.012 4.340 0.002 0.000 0.256 22 Q C -0.833 175.120 176.000 -0.078 0.000 0.927 22 Q CA 0.235 56.005 55.803 -0.055 0.000 0.939 22 Q CB 1.538 30.260 28.738 -0.027 0.000 1.201 22 Q HN 0.661 nan 8.270 nan 0.000 0.426 23 I N 1.911 122.439 120.570 -0.069 0.000 2.466 23 I HA 0.752 4.923 4.170 0.002 0.000 0.289 23 I C 0.471 176.598 176.117 0.016 0.000 1.026 23 I CA -0.685 60.555 61.300 -0.101 0.000 1.078 23 I CB 1.731 39.558 38.000 -0.288 0.000 1.249 23 I HN 0.700 nan 8.210 nan 0.000 0.429 24 G N 4.206 113.028 108.800 0.037 0.000 2.728 24 G HA2 -0.125 3.836 3.960 0.002 0.000 0.294 24 G HA3 -0.125 3.836 3.960 0.002 0.000 0.294 24 G C -0.621 174.315 174.900 0.060 0.000 1.342 24 G CA -0.815 44.344 45.100 0.097 0.000 0.866 24 G HN 0.604 nan 8.290 nan 0.000 0.534 25 T N 3.284 117.871 114.554 0.056 0.000 2.906 25 T HA 0.648 4.999 4.350 0.002 0.000 0.302 25 T C -2.310 172.406 174.700 0.028 0.000 1.002 25 T CA -0.476 61.645 62.100 0.036 0.000 0.988 25 T CB 2.467 71.353 68.868 0.031 0.000 0.972 25 T HN 0.669 nan 8.240 nan 0.000 0.447 26 P HA 0.299 nan 4.420 nan 0.000 0.271 26 P C -0.266 177.053 177.300 0.030 0.000 1.233 26 P CA -0.504 62.609 63.100 0.022 0.000 0.789 26 P CB 0.455 32.164 31.700 0.015 0.000 0.951 27 A N 2.164 125.000 122.820 0.025 0.000 2.540 27 A HA 0.033 4.354 4.320 0.002 0.000 0.239 27 A C 0.234 177.838 177.584 0.034 0.000 1.061 27 A CA 0.245 52.298 52.037 0.026 0.000 0.758 27 A CB -0.600 18.409 19.000 0.014 0.000 0.991 27 A HN 0.525 nan 8.150 nan 0.000 0.502 28 Q N 1.406 121.235 119.800 0.050 0.000 2.348 28 Q HA 0.362 4.703 4.340 0.002 0.000 0.265 28 Q C -0.866 175.150 176.000 0.027 0.000 0.998 28 Q CA -0.280 55.558 55.803 0.059 0.000 0.831 28 Q CB 1.748 30.564 28.738 0.130 0.000 1.251 28 Q HN 0.707 nan 8.270 nan 0.000 0.456 29 T N 3.588 118.149 114.554 0.012 0.000 2.743 29 T HA 0.435 4.786 4.350 0.002 0.000 0.293 29 T C -0.542 174.151 174.700 -0.012 0.000 0.945 29 T CA -0.346 61.749 62.100 -0.009 0.000 1.030 29 T CB 0.276 69.138 68.868 -0.010 0.000 0.912 29 T HN 0.207 nan 8.240 nan 0.000 0.483 30 L N 3.819 125.024 121.223 -0.030 0.000 2.354 30 L HA 0.432 4.773 4.340 0.002 0.000 0.269 30 L C 0.210 177.051 176.870 -0.050 0.000 1.005 30 L CA -0.514 54.306 54.840 -0.034 0.000 0.819 30 L CB 1.668 43.706 42.059 -0.035 0.000 1.311 30 L HN 0.578 nan 8.230 nan 0.000 0.423 31 N N 3.077 121.746 118.700 -0.051 0.000 2.462 31 N HA 0.542 5.283 4.740 0.002 0.000 0.242 31 N C -1.229 174.246 175.510 -0.059 0.000 1.010 31 N CA -0.410 52.608 53.050 -0.055 0.000 0.939 31 N CB 0.740 39.196 38.487 -0.052 0.000 1.127 31 N HN 0.326 nan 8.380 nan 0.000 0.509 32 L N 0.705 121.902 121.223 -0.043 0.000 2.334 32 L HA 0.412 4.753 4.340 0.002 0.000 0.272 32 L C -0.017 176.876 176.870 0.039 0.000 1.020 32 L CA -1.011 53.809 54.840 -0.033 0.000 0.812 32 L CB 1.335 43.376 42.059 -0.030 0.000 1.264 32 L HN 0.405 nan 8.230 nan 0.000 0.439 33 D N 1.661 122.072 120.400 0.018 0.000 2.339 33 D HA 0.186 4.827 4.640 0.002 0.000 0.241 33 D C -0.747 175.652 176.300 0.164 0.000 1.183 33 D CA -0.268 53.783 54.000 0.085 0.000 0.859 33 D CB 0.453 41.284 40.800 0.051 0.000 1.067 33 D HN 0.012 nan 8.370 nan 0.000 0.484 34 F N 2.581 122.435 119.950 -0.160 0.000 2.506 34 F HA 0.178 4.706 4.527 0.002 0.000 0.371 34 F C 0.895 176.599 175.800 -0.160 0.000 1.078 34 F CA -0.698 57.120 58.000 -0.303 0.000 1.195 34 F CB 0.531 39.095 39.000 -0.726 0.000 1.099 34 F HN 0.233 nan 8.300 nan 0.000 0.548 35 D N 2.012 122.407 120.400 -0.008 0.000 2.440 35 D HA 0.129 4.770 4.640 0.002 0.000 0.252 35 D C 0.784 177.126 176.300 0.070 0.000 1.180 35 D CA -0.348 53.695 54.000 0.072 0.000 0.894 35 D CB 0.861 41.722 40.800 0.102 0.000 1.111 35 D HN 0.511 nan 8.370 nan 0.000 0.544 36 T N -0.106 114.502 114.554 0.089 0.000 3.160 36 T HA 0.125 4.476 4.350 0.002 0.000 0.257 36 T C 1.511 176.450 174.700 0.397 0.000 1.147 36 T CA 0.310 62.507 62.100 0.161 0.000 1.064 36 T CB 0.117 68.978 68.868 -0.012 0.000 0.949 36 T HN 0.302 nan 8.240 nan 0.000 0.526 37 G N 0.757 109.777 108.800 0.368 0.000 3.088 37 G HA2 0.422 4.383 3.960 0.002 0.000 0.217 37 G HA3 0.422 4.383 3.960 0.002 0.000 0.217 37 G C 0.328 175.545 174.900 0.528 0.000 1.159 37 G CA 0.136 45.525 45.100 0.481 0.000 0.760 37 G HN 0.785 nan 8.290 nan 0.000 0.550 38 S N -1.941 113.990 115.700 0.385 0.000 2.656 38 S HA 0.632 5.103 4.470 0.002 0.000 0.273 38 S C -0.313 174.410 174.600 0.205 0.000 1.168 38 S CA -0.375 58.024 58.200 0.333 0.000 0.817 38 S CB 1.777 65.246 63.200 0.449 0.000 1.146 38 S HN -0.056 nan 8.310 nan 0.000 0.475 39 S N 0.228 116.022 115.700 0.157 0.000 2.941 39 S HA 0.406 4.877 4.470 0.002 0.000 0.251 39 S C -1.497 173.133 174.600 0.050 0.000 1.029 39 S CA -0.448 57.802 58.200 0.083 0.000 1.062 39 S CB -0.146 63.096 63.200 0.070 0.000 0.977 39 S HN 0.687 nan 8.310 nan 0.000 0.552 40 D N 1.570 122.013 120.400 0.072 0.000 2.362 40 D HA 0.381 5.022 4.640 0.002 0.000 0.247 40 D C -0.920 175.357 176.300 -0.037 0.000 1.050 40 D CA -0.333 53.675 54.000 0.013 0.000 0.839 40 D CB 1.524 42.356 40.800 0.054 0.000 1.283 40 D HN 0.113 nan 8.370 nan 0.000 0.477 41 L N 4.814 125.954 121.223 -0.139 0.000 2.264 41 L HA 0.486 4.827 4.340 0.002 0.000 0.287 41 L C -1.147 175.585 176.870 -0.230 0.000 1.039 41 L CA -0.536 54.176 54.840 -0.212 0.000 0.829 41 L CB 0.088 42.017 42.059 -0.217 0.000 1.211 41 L HN 0.492 nan 8.230 nan 0.000 0.427 42 W N 5.986 127.069 121.300 -0.362 0.000 2.950 42 W HA 0.724 5.385 4.660 0.001 0.000 0.340 42 W C -1.934 174.466 176.519 -0.198 0.000 1.139 42 W CA -1.029 56.043 57.345 -0.454 0.000 1.188 42 W CB 1.215 30.176 29.460 -0.833 0.000 1.426 42 W HN 0.268 nan 8.180 nan 0.000 0.531 43 V N -0.382 119.679 119.914 0.245 0.000 2.971 43 V HA 0.544 4.665 4.120 0.002 0.000 0.309 43 V C -0.754 175.606 176.094 0.443 0.000 1.130 43 V CA -1.236 61.165 62.300 0.168 0.000 0.964 43 V CB 1.649 33.508 31.823 0.060 0.000 1.029 43 V HN 0.522 nan 8.190 nan 0.000 0.427 44 F N 3.022 123.139 119.950 0.277 0.000 2.595 44 F HA 0.523 5.051 4.527 0.002 0.000 0.359 44 F C 1.233 177.172 175.800 0.231 0.000 1.147 44 F CA 1.813 59.978 58.000 0.275 0.000 1.341 44 F CB 0.973 40.083 39.000 0.182 0.000 1.104 44 F HN 1.038 nan 8.300 nan 0.000 0.603 45 S N -0.647 115.269 115.700 0.359 0.000 2.656 45 S HA 0.331 4.802 4.470 0.002 0.000 0.273 45 S C 0.401 175.097 174.600 0.160 0.000 1.168 45 S CA -0.256 58.092 58.200 0.247 0.000 0.817 45 S CB 1.109 64.457 63.200 0.247 0.000 1.146 45 S HN 0.564 nan 8.310 nan 0.000 0.475 46 S N 0.068 115.808 115.700 0.066 0.000 2.442 46 S HA -0.089 4.382 4.470 0.002 0.000 0.236 46 S C 0.974 175.604 174.600 0.050 0.000 1.007 46 S CA 1.164 59.385 58.200 0.034 0.000 0.965 46 S CB -0.788 62.390 63.200 -0.036 0.000 0.773 46 S HN 0.776 nan 8.310 nan 0.000 0.504 47 E N 1.134 121.376 120.200 0.070 0.000 2.435 47 E HA 0.059 4.410 4.350 0.002 0.000 0.195 47 E C -0.106 176.535 176.600 0.068 0.000 1.029 47 E CA 0.245 56.690 56.400 0.076 0.000 0.865 47 E CB -0.081 29.686 29.700 0.112 0.000 0.833 47 E HN 0.411 nan 8.360 nan 0.000 0.510 48 T N 2.165 116.772 114.554 0.089 0.000 2.888 48 T HA 0.023 4.374 4.350 0.002 0.000 0.301 48 T C 0.239 174.978 174.700 0.065 0.000 1.001 48 T CA 0.010 62.150 62.100 0.066 0.000 1.147 48 T CB 0.956 69.890 68.868 0.111 0.000 0.931 48 T HN -0.039 nan 8.240 nan 0.000 0.541 49 T N 3.650 118.224 114.554 0.033 0.000 2.800 49 T HA 0.079 4.430 4.350 0.002 0.000 0.283 49 T C 1.641 176.380 174.700 0.066 0.000 0.999 49 T CA 0.122 62.243 62.100 0.036 0.000 1.176 49 T CB 0.254 69.131 68.868 0.015 0.000 0.973 49 T HN 0.733 nan 8.240 nan 0.000 0.519 50 A N 3.901 126.757 122.820 0.060 0.000 1.978 50 A HA -0.116 4.205 4.320 0.002 0.000 0.220 50 A C 2.445 180.075 177.584 0.077 0.000 1.170 50 A CA 1.792 53.871 52.037 0.072 0.000 0.636 50 A CB -0.739 18.292 19.000 0.052 0.000 0.810 50 A HN 0.889 nan 8.150 nan 0.000 0.448 51 S N -0.436 115.302 115.700 0.063 0.000 2.507 51 S HA -0.073 4.398 4.470 0.002 0.000 0.235 51 S C 1.158 175.811 174.600 0.088 0.000 0.988 51 S CA 1.187 59.425 58.200 0.063 0.000 0.944 51 S CB -0.278 62.949 63.200 0.045 0.000 0.762 51 S HN 0.692 nan 8.310 nan 0.000 0.526 52 E N 0.443 120.711 120.200 0.113 0.000 2.474 52 E HA 0.203 4.554 4.350 0.002 0.000 0.195 52 E C -0.767 176.004 176.600 0.285 0.000 1.039 52 E CA -0.113 56.387 56.400 0.167 0.000 0.881 52 E CB 0.801 30.577 29.700 0.127 0.000 0.970 52 E HN 0.338 nan 8.360 nan 0.000 0.486 53 V N 1.742 121.801 119.914 0.242 0.000 2.398 53 V HA 0.230 4.351 4.120 0.002 0.000 0.286 53 V C -0.499 175.666 176.094 0.119 0.000 1.026 53 V CA -0.644 61.808 62.300 0.253 0.000 0.868 53 V CB 1.585 33.545 31.823 0.229 0.000 0.982 53 V HN -0.017 nan 8.190 nan 0.000 0.443 54 D N 3.239 123.676 120.400 0.061 0.000 2.714 54 D HA 0.488 5.129 4.640 0.002 0.000 0.264 54 D C 0.693 176.975 176.300 -0.031 0.000 1.231 54 D CA 0.639 54.654 54.000 0.024 0.000 0.802 54 D CB 0.608 41.434 40.800 0.043 0.000 1.319 54 D HN 0.793 nan 8.370 nan 0.000 0.528 55 G N 1.932 110.702 108.800 -0.051 0.000 2.218 55 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 55 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 55 G C 0.354 175.180 174.900 -0.124 0.000 0.994 55 G CA -0.233 44.824 45.100 -0.071 0.000 0.637 55 G HN 0.447 nan 8.290 nan 0.000 0.505 56 Q N 1.307 120.970 119.800 -0.229 0.000 2.421 56 Q HA 0.564 4.905 4.340 0.002 0.000 0.255 56 Q C 0.505 176.404 176.000 -0.168 0.000 1.013 56 Q CA 0.668 56.270 55.803 -0.334 0.000 0.895 56 Q CB 0.583 28.792 28.738 -0.883 0.000 1.271 56 Q HN 0.202 nan 8.270 nan 0.000 0.460 57 T N 2.474 116.957 114.554 -0.117 0.000 2.832 57 T HA 0.500 4.851 4.350 0.002 0.000 0.296 57 T C 0.097 174.820 174.700 0.038 0.000 0.968 57 T CA -0.470 61.613 62.100 -0.029 0.000 1.107 57 T CB -0.024 68.832 68.868 -0.020 0.000 0.916 57 T HN 0.486 nan 8.240 nan 0.000 0.517 58 I N 0.612 121.233 120.570 0.085 0.000 2.562 58 I HA 0.624 4.795 4.170 0.002 0.000 0.301 58 I C -0.835 175.385 176.117 0.173 0.000 1.003 58 I CA -1.434 59.967 61.300 0.169 0.000 1.127 58 I CB 1.318 39.414 38.000 0.160 0.000 1.304 58 I HN 0.426 nan 8.210 nan 0.000 0.446 59 Y N 3.828 124.167 120.300 0.064 0.000 2.336 59 Y HA 0.436 4.987 4.550 0.002 0.000 0.335 59 Y C -0.442 175.450 175.900 -0.012 0.000 1.046 59 Y CA -0.413 57.695 58.100 0.012 0.000 1.198 59 Y CB 1.144 39.608 38.460 0.007 0.000 1.182 59 Y HN 0.641 nan 8.280 nan 0.000 0.502 60 T N 10.084 124.395 114.554 -0.405 0.000 2.963 60 T HA 0.203 4.554 4.350 0.002 0.000 0.343 60 T C -1.959 172.290 174.700 -0.752 0.000 1.146 60 T CA -1.237 60.587 62.100 -0.460 0.000 1.016 60 T CB 1.027 69.773 68.868 -0.203 0.000 1.046 60 T HN 0.514 nan 8.240 nan 0.000 0.496 61 P HA -0.119 nan 4.420 nan 0.000 0.220 61 P C 1.745 178.778 177.300 -0.445 0.000 1.148 61 P CA 0.821 63.325 63.100 -0.994 0.000 0.803 61 P CB 0.062 30.939 31.700 -1.371 0.000 0.782 62 S N -0.098 115.414 115.700 -0.313 0.000 2.442 62 S HA -0.090 4.381 4.470 0.002 0.000 0.236 62 S C 1.685 176.216 174.600 -0.116 0.000 1.007 62 S CA 0.844 58.954 58.200 -0.150 0.000 0.965 62 S CB -0.867 62.276 63.200 -0.096 0.000 0.773 62 S HN 0.204 nan 8.310 nan 0.000 0.504 63 K N 1.058 121.371 120.400 -0.146 0.000 2.404 63 K HA 0.231 4.552 4.320 0.002 0.000 0.194 63 K C 0.304 176.867 176.600 -0.061 0.000 1.023 63 K CA 0.047 56.282 56.287 -0.087 0.000 1.094 63 K CB 0.321 32.773 32.500 -0.080 0.000 0.841 63 K HN 0.321 nan 8.250 nan 0.000 0.523 64 S N 1.052 116.707 115.700 -0.075 0.000 2.433 64 S HA 0.088 4.559 4.470 0.002 0.000 0.310 64 S C 1.082 175.685 174.600 0.004 0.000 1.097 64 S CA -0.690 57.504 58.200 -0.010 0.000 1.103 64 S CB 1.183 64.408 63.200 0.041 0.000 0.992 64 S HN 0.315 nan 8.310 nan 0.000 0.469 65 T N 1.126 115.690 114.554 0.016 0.000 3.035 65 T HA -0.080 4.271 4.350 0.002 0.000 0.268 65 T C 1.460 176.181 174.700 0.035 0.000 1.109 65 T CA 1.378 63.491 62.100 0.021 0.000 1.119 65 T CB -0.698 68.180 68.868 0.017 0.000 0.900 65 T HN 0.694 nan 8.240 nan 0.000 0.503 66 T N -0.729 113.853 114.554 0.046 0.000 3.060 66 T HA 0.604 4.955 4.350 0.002 0.000 0.249 66 T C 0.861 175.611 174.700 0.084 0.000 1.079 66 T CA -0.050 62.084 62.100 0.057 0.000 1.013 66 T CB -0.138 68.761 68.868 0.051 0.000 0.975 66 T HN 0.561 nan 8.240 nan 0.000 0.518 67 A N 1.646 124.525 122.820 0.098 0.000 2.440 67 A HA 0.602 4.923 4.320 0.002 0.000 0.251 67 A C -0.111 177.587 177.584 0.190 0.000 1.089 67 A CA -0.437 51.695 52.037 0.159 0.000 0.779 67 A CB 0.191 19.253 19.000 0.104 0.000 1.022 67 A HN 0.484 nan 8.150 nan 0.000 0.492 68 K N 1.600 122.153 120.400 0.255 0.000 2.507 68 K HA 0.430 4.751 4.320 0.002 0.000 0.251 68 K C -1.040 175.686 176.600 0.210 0.000 0.943 68 K CA -0.598 55.809 56.287 0.201 0.000 0.794 68 K CB 2.111 34.675 32.500 0.107 0.000 1.188 68 K HN 0.560 nan 8.250 nan 0.000 0.428 69 L N 3.409 124.697 121.223 0.110 0.000 2.499 69 L HA 0.136 4.476 4.340 0.002 0.000 0.273 69 L C -0.813 175.968 176.870 -0.147 0.000 1.195 69 L CA -0.114 54.573 54.840 -0.256 0.000 0.882 69 L CB 0.272 42.192 42.059 -0.232 0.000 1.133 69 L HN 0.587 nan 8.230 nan 0.000 0.483 70 L N 5.217 126.328 121.223 -0.187 0.000 2.282 70 L HA 0.299 4.640 4.340 0.002 0.000 0.287 70 L C 0.301 177.119 176.870 -0.087 0.000 1.075 70 L CA 0.551 55.340 54.840 -0.085 0.000 0.839 70 L CB 0.473 42.502 42.059 -0.051 0.000 1.219 70 L HN 0.762 nan 8.230 nan 0.000 0.434 71 S N 3.925 119.589 115.700 -0.060 0.000 2.544 71 S HA 0.389 4.860 4.470 0.002 0.000 0.290 71 S C 1.377 175.954 174.600 -0.038 0.000 1.276 71 S CA 0.675 58.844 58.200 -0.051 0.000 1.075 71 S CB -0.145 63.036 63.200 -0.032 0.000 0.849 71 S HN 1.334 nan 8.310 nan 0.000 0.494 72 G N 3.015 111.792 108.800 -0.040 0.000 2.184 72 G HA2 -0.182 3.779 3.960 0.002 0.000 0.264 72 G HA3 -0.182 3.779 3.960 0.002 0.000 0.264 72 G C 0.216 175.105 174.900 -0.019 0.000 0.975 72 G CA 0.165 45.249 45.100 -0.028 0.000 0.642 72 G HN 1.428 nan 8.290 nan 0.000 0.536 73 A N 0.470 123.280 122.820 -0.017 0.000 2.328 73 A HA 0.829 5.150 4.320 0.002 0.000 0.284 73 A C 0.612 178.223 177.584 0.046 0.000 1.160 73 A CA 1.074 53.119 52.037 0.014 0.000 0.818 73 A CB 0.669 19.678 19.000 0.015 0.000 1.087 73 A HN 1.727 nan 8.150 nan 0.000 0.504 74 T N -0.307 114.287 114.554 0.066 0.000 2.887 74 T HA 0.853 5.204 4.350 0.002 0.000 0.292 74 T C -0.663 174.144 174.700 0.179 0.000 1.087 74 T CA -0.709 61.439 62.100 0.080 0.000 1.009 74 T CB 1.629 70.471 68.868 -0.044 0.000 1.203 74 T HN 1.405 nan 8.240 nan 0.000 0.518 75 W N -0.435 120.826 121.300 -0.065 0.000 3.118 75 W HA 0.774 5.435 4.660 0.001 0.000 0.328 75 W C -1.799 174.649 176.519 -0.118 0.000 1.239 75 W CA -1.177 56.122 57.345 -0.077 0.000 1.176 75 W CB 0.949 30.373 29.460 -0.060 0.000 1.433 75 W HN 1.015 nan 8.180 nan 0.000 0.562 76 S N 2.315 117.999 115.700 -0.028 0.000 2.584 76 S HA 0.630 5.101 4.470 0.002 0.000 0.280 76 S C -1.948 172.611 174.600 -0.067 0.000 1.162 76 S CA -0.513 57.543 58.200 -0.240 0.000 0.951 76 S CB 1.124 64.181 63.200 -0.239 0.000 1.108 76 S HN 0.621 nan 8.310 nan 0.000 0.464 77 I N 3.772 124.271 120.570 -0.120 0.000 2.769 77 I HA 0.749 4.920 4.170 0.002 0.000 0.298 77 I C -0.938 175.021 176.117 -0.265 0.000 1.128 77 I CA -0.331 60.864 61.300 -0.175 0.000 1.031 77 I CB 2.239 40.136 38.000 -0.173 0.000 1.235 77 I HN 0.754 nan 8.210 nan 0.000 0.423 78 S N 4.981 120.512 115.700 -0.283 0.000 2.532 78 S HA 0.622 5.093 4.470 0.002 0.000 0.299 78 S C -1.286 173.191 174.600 -0.205 0.000 1.105 78 S CA -0.558 57.540 58.200 -0.169 0.000 1.018 78 S CB 1.154 64.321 63.200 -0.054 0.000 1.021 78 S HN 0.483 nan 8.310 nan 0.000 0.483 79 Y N 1.430 121.827 120.300 0.161 0.000 2.488 79 Y HA 0.590 5.141 4.550 0.002 0.000 0.325 79 Y C 1.873 177.833 175.900 0.100 0.000 1.204 79 Y CA -0.081 58.118 58.100 0.166 0.000 1.229 79 Y CB 0.678 39.274 38.460 0.228 0.000 1.274 79 Y HN 0.815 nan 8.280 nan 0.000 0.493 80 G N 0.187 109.144 108.800 0.262 0.000 2.475 80 G HA2 -0.307 3.654 3.960 0.002 0.000 0.220 80 G HA3 -0.307 3.654 3.960 0.002 0.000 0.220 80 G C 0.817 175.761 174.900 0.073 0.000 1.125 80 G CA 1.384 46.553 45.100 0.116 0.000 0.755 80 G HN 0.786 nan 8.290 nan 0.000 0.565 81 D N -1.174 119.285 120.400 0.099 0.000 2.328 81 D HA 0.284 4.925 4.640 0.002 0.000 0.226 81 D C 1.661 177.992 176.300 0.050 0.000 1.066 81 D CA 0.666 54.695 54.000 0.047 0.000 0.861 81 D CB -0.366 40.448 40.800 0.023 0.000 0.912 81 D HN 0.520 nan 8.370 nan 0.000 0.521 82 G N -0.021 108.832 108.800 0.089 0.000 2.194 82 G HA2 -0.281 3.680 3.960 0.002 0.000 0.236 82 G HA3 -0.281 3.680 3.960 0.002 0.000 0.236 82 G C 0.473 175.432 174.900 0.098 0.000 0.987 82 G CA 0.293 45.436 45.100 0.072 0.000 0.635 82 G HN 0.822 nan 8.290 nan 0.000 0.520 83 S N -0.024 115.760 115.700 0.141 0.000 2.614 83 S HA 0.804 5.275 4.470 0.002 0.000 0.265 83 S C 0.263 175.102 174.600 0.399 0.000 1.303 83 S CA 0.901 59.217 58.200 0.192 0.000 1.000 83 S CB 1.953 65.127 63.200 -0.043 0.000 0.935 83 S HN 2.103 nan 8.310 nan 0.000 0.551 84 S N -0.441 115.540 115.700 0.468 0.000 2.588 84 S HA 0.819 5.290 4.470 0.002 0.000 0.269 84 S C -0.967 173.718 174.600 0.142 0.000 1.157 84 S CA -0.384 57.986 58.200 0.283 0.000 0.824 84 S CB 1.054 64.293 63.200 0.064 0.000 1.126 84 S HN 1.942 nan 8.310 nan 0.000 0.464 85 S N -0.240 115.339 115.700 -0.201 0.000 2.587 85 S HA 0.925 5.396 4.470 0.002 0.000 0.269 85 S C -0.924 173.168 174.600 -0.848 0.000 1.154 85 S CA -0.246 57.598 58.200 -0.595 0.000 0.824 85 S CB 1.047 63.540 63.200 -1.178 0.000 1.118 85 S HN 2.274 nan 8.310 nan 0.000 0.462 86 S N -0.477 114.504 115.700 -1.199 0.000 2.587 86 S HA 1.006 5.477 4.470 0.002 0.000 0.269 86 S C -0.058 173.590 174.600 -1.587 0.000 1.154 86 S CA -0.278 56.932 58.200 -1.651 0.000 0.824 86 S CB 0.918 63.614 63.200 -0.840 0.000 1.118 86 S HN 2.423 nan 8.310 nan 0.000 0.462 87 G N 0.776 108.549 108.800 -1.711 0.000 2.452 87 G HA2 0.472 4.433 3.960 0.002 0.000 0.224 87 G HA3 0.472 4.433 3.960 0.002 0.000 0.224 87 G C -2.135 172.581 174.900 -0.306 0.000 1.208 87 G CA 0.110 44.803 45.100 -0.679 0.000 0.946 87 G HN 1.087 nan 8.290 nan 0.000 0.481 88 D N -1.225 119.290 120.400 0.191 0.000 2.592 88 D HA 0.709 5.350 4.640 0.002 0.000 0.259 88 D C -0.395 176.130 176.300 0.376 0.000 1.144 88 D CA -0.938 53.196 54.000 0.222 0.000 1.080 88 D CB 1.526 42.363 40.800 0.061 0.000 1.225 88 D HN 0.725 nan 8.370 nan 0.000 0.619 89 V N -0.293 119.681 119.914 0.099 0.000 2.686 89 V HA 0.395 4.516 4.120 0.002 0.000 0.306 89 V C -1.325 174.662 176.094 -0.179 0.000 1.065 89 V CA -0.805 61.536 62.300 0.068 0.000 0.894 89 V CB 1.245 33.103 31.823 0.058 0.000 1.004 89 V HN 0.514 nan 8.190 nan 0.000 0.424 90 Y N 1.153 121.522 120.300 0.114 0.000 2.509 90 Y HA 0.683 5.234 4.550 0.002 0.000 0.341 90 Y C 0.788 176.727 175.900 0.066 0.000 1.038 90 Y CA -0.770 57.397 58.100 0.111 0.000 1.089 90 Y CB 2.248 40.827 38.460 0.199 0.000 1.241 90 Y HN 0.717 nan 8.280 nan 0.000 0.468 91 T N -1.002 113.669 114.554 0.196 0.000 2.867 91 T HA 0.651 5.002 4.350 0.002 0.000 0.282 91 T C -0.995 173.791 174.700 0.144 0.000 1.000 91 T CA -0.500 61.673 62.100 0.122 0.000 1.042 91 T CB 1.892 70.801 68.868 0.067 0.000 0.973 91 T HN 0.565 nan 8.240 nan 0.000 0.465 92 D N 0.512 120.964 120.400 0.087 0.000 2.665 92 D HA 0.361 5.002 4.640 0.002 0.000 0.287 92 D C -0.776 175.545 176.300 0.034 0.000 1.266 92 D CA -0.330 53.716 54.000 0.078 0.000 0.830 92 D CB 2.176 43.036 40.800 0.100 0.000 1.356 92 D HN 0.803 nan 8.370 nan 0.000 0.437 93 T N -1.034 113.539 114.554 0.033 0.000 2.832 93 T HA 0.594 4.945 4.350 0.002 0.000 0.296 93 T C -0.030 174.672 174.700 0.003 0.000 0.968 93 T CA -0.430 61.684 62.100 0.023 0.000 1.107 93 T CB 0.624 69.509 68.868 0.027 0.000 0.916 93 T HN 0.099 nan 8.240 nan 0.000 0.517 94 V N 3.248 123.177 119.914 0.025 0.000 2.588 94 V HA 0.614 4.735 4.120 0.002 0.000 0.304 94 V C -0.181 175.951 176.094 0.064 0.000 1.042 94 V CA -0.814 61.482 62.300 -0.006 0.000 0.877 94 V CB 2.202 34.002 31.823 -0.039 0.000 0.996 94 V HN 1.104 nan 8.190 nan 0.000 0.425 95 S N 3.021 118.707 115.700 -0.023 0.000 2.521 95 S HA 0.747 5.218 4.470 0.002 0.000 0.295 95 S C -0.735 173.807 174.600 -0.096 0.000 1.098 95 S CA -0.601 57.605 58.200 0.010 0.000 0.999 95 S CB 2.031 65.245 63.200 0.023 0.000 1.034 95 S HN 0.456 nan 8.310 nan 0.000 0.483 96 V N 2.083 121.950 119.914 -0.078 0.000 2.409 96 V HA 0.616 4.737 4.120 0.002 0.000 0.290 96 V C 0.825 176.964 176.094 0.073 0.000 1.017 96 V CA -0.271 61.979 62.300 -0.084 0.000 0.841 96 V CB 0.730 32.381 31.823 -0.287 0.000 1.003 96 V HN 1.251 nan 8.190 nan 0.000 0.426 97 G N 3.601 112.455 108.800 0.090 0.000 2.305 97 G HA2 0.047 4.008 3.960 0.002 0.000 0.287 97 G HA3 0.047 4.008 3.960 0.002 0.000 0.287 97 G C 1.186 176.169 174.900 0.138 0.000 1.036 97 G CA 0.888 46.071 45.100 0.138 0.000 0.887 97 G HN 2.292 nan 8.290 nan 0.000 0.505 98 G N -2.244 106.615 108.800 0.098 0.000 2.195 98 G HA2 -0.022 3.939 3.960 0.002 0.000 0.246 98 G HA3 -0.022 3.939 3.960 0.002 0.000 0.246 98 G C 0.420 175.378 174.900 0.097 0.000 0.984 98 G CA 0.536 45.690 45.100 0.089 0.000 0.633 98 G HN 1.889 nan 8.290 nan 0.000 0.525 99 L N 2.621 123.917 121.223 0.122 0.000 2.264 99 L HA 0.788 5.129 4.340 0.002 0.000 0.289 99 L C -0.009 176.935 176.870 0.124 0.000 1.044 99 L CA -0.114 54.796 54.840 0.117 0.000 0.807 99 L CB 1.513 43.654 42.059 0.137 0.000 1.192 99 L HN 0.079 nan 8.230 nan 0.000 0.425 100 T N 4.570 119.164 114.554 0.067 0.000 2.797 100 T HA 0.616 4.967 4.350 0.002 0.000 0.279 100 T C -0.742 173.961 174.700 0.005 0.000 0.991 100 T CA -0.423 61.715 62.100 0.064 0.000 0.979 100 T CB 1.599 70.491 68.868 0.040 0.000 0.943 100 T HN 0.343 nan 8.240 nan 0.000 0.444 101 V N 3.977 123.913 119.914 0.036 0.000 2.409 101 V HA 0.515 4.636 4.120 0.002 0.000 0.291 101 V C 0.606 176.702 176.094 0.002 0.000 1.020 101 V CA -0.918 61.355 62.300 -0.045 0.000 0.848 101 V CB 1.737 33.475 31.823 -0.143 0.000 0.990 101 V HN 1.108 nan 8.190 nan 0.000 0.430 102 T N 0.707 115.252 114.554 -0.015 0.000 2.922 102 T HA 0.597 4.948 4.350 0.002 0.000 0.285 102 T C 1.022 175.719 174.700 -0.005 0.000 1.005 102 T CA 0.247 62.347 62.100 0.000 0.000 1.061 102 T CB 1.484 70.353 68.868 0.001 0.000 1.007 102 T HN 1.830 nan 8.240 nan 0.000 0.502 103 G N 0.945 109.751 108.800 0.010 0.000 2.160 103 G HA2 -0.251 3.711 3.960 0.002 0.000 0.251 103 G HA3 -0.251 3.711 3.960 0.002 0.000 0.251 103 G C -0.065 174.838 174.900 0.004 0.000 1.008 103 G CA 0.307 45.413 45.100 0.010 0.000 0.724 103 G HN 1.083 nan 8.290 nan 0.000 0.514 104 Q N 0.505 120.310 119.800 0.008 0.000 2.332 104 Q HA 0.643 4.984 4.340 0.002 0.000 0.263 104 Q C 0.609 176.610 176.000 0.001 0.000 0.979 104 Q CA 0.531 56.337 55.803 0.006 0.000 0.885 104 Q CB 0.809 29.568 28.738 0.035 0.000 1.218 104 Q HN 1.254 nan 8.270 nan 0.000 0.405 105 A N 4.293 127.106 122.820 -0.011 0.000 2.484 105 A HA 0.402 4.723 4.320 0.002 0.000 0.268 105 A C -0.724 176.828 177.584 -0.053 0.000 1.114 105 A CA -0.423 51.604 52.037 -0.017 0.000 0.780 105 A CB 0.120 19.102 19.000 -0.030 0.000 1.061 105 A HN 0.556 nan 8.150 nan 0.000 0.505 106 V N 4.632 124.530 119.914 -0.027 0.000 2.313 106 V HA 0.189 4.310 4.120 0.002 0.000 0.278 106 V C 0.053 176.140 176.094 -0.012 0.000 1.017 106 V CA -0.416 61.837 62.300 -0.080 0.000 0.823 106 V CB 0.973 32.702 31.823 -0.156 0.000 1.010 106 V HN 0.953 nan 8.190 nan 0.000 0.443 107 E N 2.686 122.777 120.200 -0.183 0.000 2.152 107 E HA 0.291 4.642 4.350 0.002 0.000 0.285 107 E C -0.054 176.561 176.600 0.025 0.000 1.043 107 E CA -0.086 56.094 56.400 -0.367 0.000 0.839 107 E CB 1.332 30.264 29.700 -1.280 0.000 1.069 107 E HN 0.594 nan 8.360 nan 0.000 0.399 108 S N 2.719 118.696 115.700 0.463 0.000 2.452 108 S HA 0.439 4.910 4.470 0.002 0.000 0.284 108 S C -0.147 174.833 174.600 0.633 0.000 1.171 108 S CA -0.735 57.791 58.200 0.544 0.000 1.064 108 S CB 0.610 64.153 63.200 0.572 0.000 0.967 108 S HN 0.549 nan 8.310 nan 0.000 0.484 109 A N 5.043 128.178 122.820 0.524 0.000 2.454 109 A HA 0.370 4.691 4.320 0.002 0.000 0.260 109 A C 0.977 178.583 177.584 0.037 0.000 1.106 109 A CA -0.322 51.854 52.037 0.231 0.000 0.780 109 A CB 0.241 19.238 19.000 -0.006 0.000 1.044 109 A HN 1.009 nan 8.150 nan 0.000 0.498 110 K N 0.982 121.317 120.400 -0.108 0.000 2.284 110 K HA 0.072 4.393 4.320 0.002 0.000 0.198 110 K C -0.065 176.450 176.600 -0.142 0.000 1.048 110 K CA 0.918 57.146 56.287 -0.098 0.000 0.987 110 K CB 0.198 32.632 32.500 -0.110 0.000 0.800 110 K HN 0.653 nan 8.250 nan 0.000 0.486 111 K N 1.026 121.282 120.400 -0.240 0.000 2.468 111 K HA 0.314 4.635 4.320 0.002 0.000 0.252 111 K C -1.231 175.190 176.600 -0.299 0.000 0.932 111 K CA -0.684 55.473 56.287 -0.218 0.000 0.794 111 K CB 2.892 35.267 32.500 -0.207 0.000 1.241 111 K HN -0.142 nan 8.250 nan 0.000 0.428 112 V N -1.154 118.647 119.914 -0.189 0.000 2.962 112 V HA 0.647 4.768 4.120 0.002 0.000 0.313 112 V C -0.039 176.105 176.094 0.084 0.000 1.099 112 V CA -0.883 61.341 62.300 -0.128 0.000 0.971 112 V CB 1.709 33.418 31.823 -0.191 0.000 1.028 112 V HN 0.871 nan 8.190 nan 0.000 0.430 113 S N 2.033 117.879 115.700 0.243 0.000 2.624 113 S HA 0.299 4.770 4.470 0.002 0.000 0.263 113 S C 1.139 175.870 174.600 0.218 0.000 1.287 113 S CA 0.279 58.599 58.200 0.200 0.000 0.990 113 S CB 1.070 64.385 63.200 0.191 0.000 0.950 113 S HN 1.041 nan 8.310 nan 0.000 0.561 114 S N 1.401 117.177 115.700 0.127 0.000 2.383 114 S HA -0.139 4.332 4.470 0.002 0.000 0.229 114 S C 2.289 176.951 174.600 0.103 0.000 1.030 114 S CA 1.459 59.724 58.200 0.109 0.000 1.002 114 S CB -0.869 62.367 63.200 0.060 0.000 0.829 114 S HN 0.941 nan 8.310 nan 0.000 0.467 115 S N 1.238 116.960 115.700 0.036 0.000 2.399 115 S HA -0.086 4.385 4.470 0.002 0.000 0.231 115 S C 1.561 176.152 174.600 -0.016 0.000 1.022 115 S CA 0.987 59.155 58.200 -0.053 0.000 0.983 115 S CB -0.744 62.342 63.200 -0.191 0.000 0.803 115 S HN 0.401 nan 8.310 nan 0.000 0.480 116 F N 2.567 122.649 119.950 0.220 0.000 2.113 116 F HA 0.028 4.556 4.527 0.002 0.000 0.297 116 F C 3.006 179.041 175.800 0.393 0.000 1.103 116 F CA 1.325 59.542 58.000 0.362 0.000 1.248 116 F CB -1.450 37.836 39.000 0.476 0.000 0.999 116 F HN 0.159 nan 8.300 nan 0.000 0.475 117 T N -0.526 114.330 114.554 0.503 0.000 2.720 117 T HA -0.218 4.133 4.350 0.002 0.000 0.268 117 T C 1.660 176.478 174.700 0.197 0.000 1.037 117 T CA 1.685 64.003 62.100 0.362 0.000 1.144 117 T CB -0.370 68.651 68.868 0.256 0.000 0.864 117 T HN 0.312 nan 8.240 nan 0.000 0.444 118 E N 0.573 120.863 120.200 0.150 0.000 2.418 118 E HA -0.032 4.319 4.350 0.002 0.000 0.197 118 E C 0.260 176.891 176.600 0.052 0.000 1.026 118 E CA 0.233 56.678 56.400 0.076 0.000 0.862 118 E CB 0.147 29.875 29.700 0.047 0.000 0.799 118 E HN 0.282 nan 8.360 nan 0.000 0.518 119 D N -0.224 120.222 120.400 0.077 0.000 2.472 119 D HA 0.037 4.678 4.640 0.002 0.000 0.234 119 D C 0.692 176.997 176.300 0.008 0.000 1.088 119 D CA -0.299 53.727 54.000 0.044 0.000 0.882 119 D CB 0.929 41.766 40.800 0.061 0.000 1.037 119 D HN -0.091 nan 8.370 nan 0.000 0.520 120 S N 1.397 117.078 115.700 -0.032 0.000 2.515 120 S HA -0.099 4.372 4.470 0.002 0.000 0.231 120 S C 1.375 175.915 174.600 -0.099 0.000 0.987 120 S CA 0.588 58.736 58.200 -0.087 0.000 0.936 120 S CB -0.100 63.061 63.200 -0.065 0.000 0.766 120 S HN 0.384 nan 8.310 nan 0.000 0.528 121 T N 1.592 116.110 114.554 -0.060 0.000 3.067 121 T HA 0.373 4.724 4.350 0.002 0.000 0.257 121 T C 0.482 175.152 174.700 -0.050 0.000 1.105 121 T CA 0.264 62.331 62.100 -0.055 0.000 1.104 121 T CB -0.194 68.649 68.868 -0.041 0.000 0.925 121 T HN 0.396 nan 8.240 nan 0.000 0.498 122 I N 2.148 122.700 120.570 -0.030 0.000 2.355 122 I HA 0.246 4.417 4.170 0.002 0.000 0.288 122 I C -0.011 176.086 176.117 -0.033 0.000 0.999 122 I CA -0.541 60.760 61.300 0.002 0.000 1.163 122 I CB 1.763 39.817 38.000 0.090 0.000 1.316 122 I HN -0.073 nan 8.210 nan 0.000 0.454 123 D N 5.019 125.380 120.400 -0.064 0.000 2.339 123 D HA 0.254 4.895 4.640 0.002 0.000 0.217 123 D C 0.804 177.128 176.300 0.040 0.000 1.050 123 D CA 0.460 54.439 54.000 -0.035 0.000 0.856 123 D CB 1.029 41.801 40.800 -0.046 0.000 0.922 123 D HN 0.787 nan 8.370 nan 0.000 0.518 124 G N -0.325 108.332 108.800 -0.239 0.000 2.343 124 G HA2 0.310 4.271 3.960 0.002 0.000 0.289 124 G HA3 0.310 4.271 3.960 0.002 0.000 0.289 124 G C -2.175 172.283 174.900 -0.737 0.000 1.295 124 G CA -0.895 43.701 45.100 -0.840 0.000 0.869 124 G HN 0.003 nan 8.290 nan 0.000 0.522 125 L N -0.338 120.301 121.223 -0.975 0.000 2.370 125 L HA 0.813 5.154 4.340 0.002 0.000 0.266 125 L C -0.465 176.166 176.870 -0.399 0.000 1.002 125 L CA -0.680 53.841 54.840 -0.532 0.000 0.818 125 L CB 1.963 43.776 42.059 -0.410 0.000 1.325 125 L HN 0.665 nan 8.230 nan 0.000 0.418 126 L N 1.841 122.885 121.223 -0.298 0.000 2.353 126 L HA 0.723 5.064 4.340 0.002 0.000 0.270 126 L C 0.197 176.849 176.870 -0.365 0.000 1.003 126 L CA -0.299 54.285 54.840 -0.426 0.000 0.862 126 L CB 1.091 42.682 42.059 -0.779 0.000 1.221 126 L HN 0.702 nan 8.230 nan 0.000 0.430 127 G N 4.379 113.056 108.800 -0.205 0.000 2.403 127 G HA2 0.419 4.380 3.960 0.002 0.000 0.259 127 G HA3 0.419 4.380 3.960 0.002 0.000 0.259 127 G C 0.084 174.902 174.900 -0.138 0.000 1.244 127 G CA -0.357 44.688 45.100 -0.090 0.000 0.849 127 G HN 0.716 nan 8.290 nan 0.000 0.532 128 L N 1.633 122.796 121.223 -0.100 0.000 3.184 128 L HA 0.320 4.661 4.340 0.002 0.000 0.283 128 L C 1.521 178.497 176.870 0.176 0.000 1.218 128 L CA -0.290 54.479 54.840 -0.118 0.000 1.028 128 L CB 0.200 41.957 42.059 -0.504 0.000 1.400 128 L HN 0.621 nan 8.230 nan 0.000 0.591 129 A N -0.115 122.822 122.820 0.194 0.000 2.260 129 A HA 0.534 4.855 4.320 0.002 0.000 0.278 129 A C -0.336 177.195 177.584 -0.090 0.000 1.269 129 A CA -0.150 51.994 52.037 0.177 0.000 0.824 129 A CB 0.068 19.237 19.000 0.282 0.000 1.238 129 A HN 0.062 nan 8.150 nan 0.000 0.507 130 F N -0.428 119.531 119.950 0.015 0.000 2.418 130 F HA 0.234 4.762 4.527 0.002 0.000 0.341 130 F C 1.753 177.547 175.800 -0.011 0.000 1.120 130 F CA 0.534 58.516 58.000 -0.030 0.000 1.232 130 F CB 1.008 39.917 39.000 -0.151 0.000 1.175 130 F HN 0.431 nan 8.300 nan 0.000 0.569 131 S N -0.066 115.728 115.700 0.157 0.000 2.507 131 S HA -0.163 4.308 4.470 0.002 0.000 0.235 131 S C 2.130 176.764 174.600 0.056 0.000 0.988 131 S CA 1.170 59.419 58.200 0.080 0.000 0.944 131 S CB -0.332 62.901 63.200 0.057 0.000 0.762 131 S HN 0.851 nan 8.310 nan 0.000 0.526 132 T N 1.778 116.368 114.554 0.060 0.000 2.946 132 T HA 0.049 4.400 4.350 0.002 0.000 0.271 132 T C 1.188 175.883 174.700 -0.007 0.000 1.104 132 T CA 0.786 62.894 62.100 0.013 0.000 1.114 132 T CB -0.343 68.516 68.868 -0.015 0.000 0.867 132 T HN 0.356 nan 8.240 nan 0.000 0.513 133 L N 0.788 122.008 121.223 -0.006 0.000 2.592 133 L HA 0.259 4.600 4.340 0.002 0.000 0.227 133 L C 0.932 177.813 176.870 0.018 0.000 1.127 133 L CA -0.381 54.447 54.840 -0.020 0.000 0.884 133 L CB -0.410 41.617 42.059 -0.052 0.000 1.065 133 L HN 0.163 nan 8.230 nan 0.000 0.457 134 N N 0.464 119.179 118.700 0.026 0.000 2.458 134 N HA -0.082 4.659 4.740 0.002 0.000 0.258 134 N C 1.265 176.798 175.510 0.039 0.000 1.219 134 N CA 0.466 53.536 53.050 0.033 0.000 0.902 134 N CB 0.873 39.373 38.487 0.022 0.000 1.076 134 N HN 0.070 nan 8.380 nan 0.000 0.455 135 T N -0.083 114.508 114.554 0.062 0.000 3.107 135 T HA 0.123 4.474 4.350 0.002 0.000 0.249 135 T C 0.394 175.157 174.700 0.106 0.000 1.096 135 T CA -0.369 61.779 62.100 0.081 0.000 1.012 135 T CB -0.287 68.647 68.868 0.111 0.000 0.977 135 T HN 0.136 nan 8.240 nan 0.000 0.527 136 V N 2.293 122.264 119.914 0.095 0.000 2.655 136 V HA 0.431 4.552 4.120 0.002 0.000 0.300 136 V C 0.492 176.624 176.094 0.064 0.000 1.044 136 V CA -0.215 62.149 62.300 0.106 0.000 1.095 136 V CB 1.067 32.930 31.823 0.067 0.000 0.952 136 V HN 0.524 nan 8.190 nan 0.000 0.485 137 S N 5.466 121.203 115.700 0.061 0.000 2.526 137 S HA 0.612 5.083 4.470 0.002 0.000 0.293 137 S C -1.938 172.674 174.600 0.020 0.000 1.092 137 S CA -1.331 56.887 58.200 0.029 0.000 0.980 137 S CB 2.274 65.485 63.200 0.017 0.000 1.048 137 S HN 0.643 nan 8.310 nan 0.000 0.483 138 P HA 0.192 nan 4.420 nan 0.000 0.255 138 P C -0.320 176.983 177.300 0.005 0.000 1.248 138 P CA 0.100 63.203 63.100 0.005 0.000 0.807 138 P CB 0.029 31.728 31.700 -0.002 0.000 1.150 139 T N 1.721 116.280 114.554 0.008 0.000 2.842 139 T HA 0.240 4.591 4.350 0.002 0.000 0.308 139 T C 0.082 174.788 174.700 0.010 0.000 1.041 139 T CA -0.536 61.567 62.100 0.006 0.000 0.964 139 T CB 0.909 69.779 68.868 0.002 0.000 0.972 139 T HN 0.154 nan 8.240 nan 0.000 0.460 140 Q N 2.959 122.764 119.800 0.009 0.000 2.361 140 Q HA 0.285 4.626 4.340 0.002 0.000 0.276 140 Q C -0.478 175.525 176.000 0.006 0.000 1.022 140 Q CA -0.461 55.349 55.803 0.012 0.000 0.898 140 Q CB 0.707 29.451 28.738 0.010 0.000 1.246 140 Q HN 0.368 nan 8.270 nan 0.000 0.410 141 Q N 1.597 121.399 119.800 0.004 0.000 2.257 141 Q HA 0.396 4.737 4.340 0.002 0.000 0.262 141 Q C -0.783 175.214 176.000 -0.005 0.000 0.997 141 Q CA -0.709 55.091 55.803 -0.005 0.000 0.873 141 Q CB 1.867 30.598 28.738 -0.012 0.000 1.312 141 Q HN 0.545 nan 8.270 nan 0.000 0.450 142 K N 0.838 121.231 120.400 -0.012 0.000 2.118 142 K HA 0.297 4.618 4.320 0.002 0.000 0.264 142 K C 0.382 176.973 176.600 -0.014 0.000 1.000 142 K CA -0.316 55.964 56.287 -0.012 0.000 0.929 142 K CB 0.681 33.164 32.500 -0.029 0.000 1.021 142 K HN 0.695 nan 8.250 nan 0.000 0.463 143 T N -1.305 113.250 114.554 0.001 0.000 2.813 143 T HA 0.023 4.374 4.350 0.002 0.000 0.297 143 T C 1.110 175.818 174.700 0.013 0.000 1.036 143 T CA -0.466 61.643 62.100 0.015 0.000 1.044 143 T CB 0.298 69.193 68.868 0.046 0.000 0.993 143 T HN 0.542 nan 8.240 nan 0.000 0.535 144 F N 0.959 120.829 119.950 -0.132 0.000 2.091 144 F HA -0.089 4.439 4.527 0.002 0.000 0.299 144 F C 1.842 177.592 175.800 -0.083 0.000 1.103 144 F CA 1.720 59.618 58.000 -0.170 0.000 1.228 144 F CB -0.402 38.413 39.000 -0.308 0.000 0.984 144 F HN 0.655 nan 8.300 nan 0.000 0.477 145 F N 1.190 121.050 119.950 -0.151 0.000 2.146 145 F HA -0.150 4.378 4.527 0.002 0.000 0.298 145 F C 2.289 178.039 175.800 -0.083 0.000 1.096 145 F CA 1.966 59.903 58.000 -0.105 0.000 1.275 145 F CB -1.031 38.014 39.000 0.075 0.000 1.008 145 F HN 0.003 nan 8.300 nan 0.000 0.480 146 D N 0.234 120.502 120.400 -0.220 0.000 2.117 146 D HA -0.199 4.442 4.640 0.002 0.000 0.197 146 D C 1.862 178.013 176.300 -0.247 0.000 0.987 146 D CA 1.316 55.168 54.000 -0.246 0.000 0.829 146 D CB -0.380 40.375 40.800 -0.075 0.000 0.961 146 D HN 0.306 nan 8.370 nan 0.000 0.460 147 N N 0.193 118.754 118.700 -0.233 0.000 2.188 147 N HA -0.105 4.636 4.740 0.002 0.000 0.184 147 N C 1.650 176.990 175.510 -0.283 0.000 1.018 147 N CA 1.182 54.094 53.050 -0.230 0.000 0.858 147 N CB -0.181 38.185 38.487 -0.201 0.000 0.989 147 N HN 0.179 nan 8.380 nan 0.000 0.426 148 A N 1.146 123.718 122.820 -0.414 0.000 2.072 148 A HA -0.036 4.285 4.320 0.002 0.000 0.216 148 A C 2.147 179.592 177.584 -0.232 0.000 1.156 148 A CA 0.639 52.456 52.037 -0.366 0.000 0.701 148 A CB -0.221 18.467 19.000 -0.520 0.000 0.816 148 A HN 0.174 nan 8.150 nan 0.000 0.458 149 K N 0.134 120.348 120.400 -0.309 0.000 2.063 149 K HA -0.164 4.157 4.320 0.002 0.000 0.208 149 K C 1.997 178.525 176.600 -0.120 0.000 1.048 149 K CA 1.366 57.484 56.287 -0.282 0.000 0.928 149 K CB -0.278 31.939 32.500 -0.471 0.000 0.713 149 K HN 0.393 nan 8.250 nan 0.000 0.442 150 A N 0.477 123.232 122.820 -0.108 0.000 2.066 150 A HA -0.101 4.220 4.320 0.002 0.000 0.218 150 A C 1.977 179.545 177.584 -0.027 0.000 1.157 150 A CA 1.775 53.780 52.037 -0.053 0.000 0.670 150 A CB -0.419 18.550 19.000 -0.052 0.000 0.804 150 A HN 0.526 nan 8.150 nan 0.000 0.453 151 S N -0.656 115.023 115.700 -0.035 0.000 2.470 151 S HA 0.202 4.673 4.470 0.002 0.000 0.225 151 S C 0.716 175.334 174.600 0.029 0.000 1.006 151 S CA -0.271 57.923 58.200 -0.010 0.000 0.934 151 S CB -0.582 62.600 63.200 -0.030 0.000 0.778 151 S HN 0.376 nan 8.310 nan 0.000 0.517 152 L N 2.255 123.509 121.223 0.051 0.000 2.467 152 L HA 0.180 4.521 4.340 0.002 0.000 0.270 152 L C 1.254 178.197 176.870 0.121 0.000 1.205 152 L CA -0.484 54.430 54.840 0.123 0.000 0.828 152 L CB 0.260 42.437 42.059 0.196 0.000 1.101 152 L HN 0.085 nan 8.230 nan 0.000 0.479 153 D N 0.164 120.654 120.400 0.149 0.000 2.123 153 D HA -0.081 4.560 4.640 0.002 0.000 0.196 153 D C 0.158 176.540 176.300 0.136 0.000 0.992 153 D CA 1.301 55.378 54.000 0.130 0.000 0.833 153 D CB 0.178 41.063 40.800 0.142 0.000 0.954 153 D HN 0.477 nan 8.370 nan 0.000 0.455 154 S N -0.250 115.557 115.700 0.178 0.000 2.541 154 S HA 0.389 4.860 4.470 0.002 0.000 0.280 154 S C -2.681 172.049 174.600 0.216 0.000 1.112 154 S CA -1.228 57.075 58.200 0.170 0.000 0.925 154 S CB 2.948 66.251 63.200 0.170 0.000 1.067 154 S HN -0.051 nan 8.310 nan 0.000 0.479 155 P HA 0.238 nan 4.420 nan 0.000 0.225 155 P C -0.535 177.048 177.300 0.472 0.000 1.813 155 P CA -0.116 63.146 63.100 0.270 0.000 1.013 155 P CB -0.405 31.390 31.700 0.158 0.000 1.961 156 V N 0.491 120.708 119.914 0.504 0.000 3.049 156 V HA 0.859 4.980 4.120 0.002 0.000 0.309 156 V C -1.055 175.161 176.094 0.203 0.000 1.148 156 V CA -1.409 61.072 62.300 0.302 0.000 0.990 156 V CB 2.220 34.108 31.823 0.108 0.000 1.039 156 V HN 0.169 nan 8.190 nan 0.000 0.430 157 F N 0.313 120.069 119.950 -0.324 0.000 2.603 157 F HA 1.000 5.529 4.527 0.002 0.000 0.317 157 F C -0.232 175.289 175.800 -0.466 0.000 1.066 157 F CA -0.249 57.411 58.000 -0.567 0.000 0.941 157 F CB 1.790 40.142 39.000 -1.079 0.000 1.291 157 F HN 0.884 nan 8.300 nan 0.000 0.472 158 T N -0.250 114.089 114.554 -0.357 0.000 2.893 158 T HA 0.863 5.214 4.350 0.002 0.000 0.291 158 T C -1.053 173.437 174.700 -0.350 0.000 1.028 158 T CA -0.616 61.182 62.100 -0.503 0.000 0.995 158 T CB 1.485 69.906 68.868 -0.745 0.000 1.051 158 T HN 1.310 nan 8.240 nan 0.000 0.470 159 A N 1.809 124.376 122.820 -0.421 0.000 2.318 159 A HA 0.686 5.007 4.320 0.002 0.000 0.317 159 A C -0.708 176.558 177.584 -0.531 0.000 1.159 159 A CA -0.641 51.105 52.037 -0.484 0.000 0.799 159 A CB 1.065 19.953 19.000 -0.187 0.000 1.194 159 A HN 0.849 nan 8.150 nan 0.000 0.479 160 D N 3.221 123.321 120.400 -0.500 0.000 2.443 160 D HA 0.348 4.989 4.640 0.002 0.000 0.281 160 D C -0.749 175.383 176.300 -0.280 0.000 1.210 160 D CA -0.077 53.771 54.000 -0.253 0.000 0.875 160 D CB 0.057 40.831 40.800 -0.043 0.000 1.125 160 D HN 0.440 nan 8.370 nan 0.000 0.503 161 L N 1.388 122.423 121.223 -0.314 0.000 2.371 161 L HA 0.577 4.918 4.340 0.002 0.000 0.272 161 L C 1.380 178.157 176.870 -0.154 0.000 1.124 161 L CA -0.746 53.852 54.840 -0.404 0.000 0.816 161 L CB 1.378 43.092 42.059 -0.575 0.000 1.129 161 L HN 0.276 nan 8.230 nan 0.000 0.448 162 G N 0.985 109.746 108.800 -0.066 0.000 2.400 162 G HA2 0.250 4.211 3.960 0.002 0.000 0.301 162 G HA3 0.250 4.211 3.960 0.002 0.000 0.301 162 G C -1.357 173.627 174.900 0.140 0.000 1.154 162 G CA -0.293 44.851 45.100 0.073 0.000 0.852 162 G HN 0.500 nan 8.290 nan 0.000 0.511 163 Y N 2.012 122.250 120.300 -0.102 0.000 2.452 163 Y HA 0.297 4.848 4.550 0.002 0.000 0.348 163 Y C 0.609 176.459 175.900 -0.084 0.000 0.985 163 Y CA -0.532 57.380 58.100 -0.313 0.000 1.214 163 Y CB -0.183 37.817 38.460 -0.766 0.000 1.136 163 Y HN 0.801 nan 8.280 nan 0.000 0.523 164 H N 2.209 120.958 119.070 -0.535 0.000 2.741 164 H HA -0.118 4.440 4.556 0.002 0.000 0.305 164 H C -0.592 174.592 175.328 -0.240 0.000 1.169 164 H CA 0.505 56.253 56.048 -0.500 0.000 1.144 164 H CB -1.522 27.768 29.762 -0.786 0.000 1.397 164 H HN 0.800 nan 8.280 nan 0.000 0.409 165 A N -1.643 121.181 122.820 0.007 0.000 2.597 165 A HA 0.650 4.971 4.320 0.002 0.000 0.292 165 A C -2.800 174.831 177.584 0.079 0.000 1.057 165 A CA -1.340 50.714 52.037 0.029 0.000 0.674 165 A CB 1.415 20.436 19.000 0.035 0.000 1.278 165 A HN -0.028 nan 8.150 nan 0.000 0.416 166 P HA 0.489 nan 4.420 nan 0.000 0.272 166 P C 0.405 177.729 177.300 0.039 0.000 1.230 166 P CA 0.416 63.555 63.100 0.065 0.000 0.788 166 P CB 1.080 32.800 31.700 0.034 0.000 0.949 167 G N -0.425 108.373 108.800 -0.003 0.000 3.135 167 G HA2 0.728 4.689 3.960 0.002 0.000 0.278 167 G HA3 0.728 4.689 3.960 0.002 0.000 0.278 167 G C -1.396 173.441 174.900 -0.104 0.000 1.302 167 G CA -0.570 44.483 45.100 -0.078 0.000 0.880 167 G HN 0.584 nan 8.290 nan 0.000 0.574 168 T N -2.679 111.766 114.554 -0.182 0.000 2.952 168 T HA 0.621 4.972 4.350 0.002 0.000 0.305 168 T C -1.818 172.701 174.700 -0.301 0.000 1.064 168 T CA -0.548 61.470 62.100 -0.137 0.000 1.008 168 T CB 1.722 70.576 68.868 -0.025 0.000 1.078 168 T HN 0.355 nan 8.240 nan 0.000 0.459 169 Y N 2.098 122.351 120.300 -0.079 0.000 2.331 169 Y HA 0.576 5.127 4.550 0.002 0.000 0.338 169 Y C 0.347 176.213 175.900 -0.057 0.000 0.976 169 Y CA -0.810 57.226 58.100 -0.106 0.000 1.137 169 Y CB 1.598 40.041 38.460 -0.028 0.000 1.172 169 Y HN 0.633 nan 8.280 nan 0.000 0.478 170 N N 2.978 121.630 118.700 -0.079 0.000 2.319 170 N HA 0.458 5.199 4.740 0.002 0.000 0.305 170 N C -1.617 173.744 175.510 -0.247 0.000 1.103 170 N CA -0.646 52.353 53.050 -0.084 0.000 0.815 170 N CB 1.470 39.693 38.487 -0.439 0.000 1.288 170 N HN 0.343 nan 8.380 nan 0.000 0.493 171 F N -0.260 119.820 119.950 0.216 0.000 2.493 171 F HA 0.487 5.015 4.527 0.002 0.000 0.329 171 F C 1.225 177.240 175.800 0.359 0.000 1.126 171 F CA -0.433 57.743 58.000 0.294 0.000 0.937 171 F CB 1.887 41.086 39.000 0.331 0.000 1.146 171 F HN 0.672 nan 8.300 nan 0.000 0.442 172 G N 2.516 111.585 108.800 0.450 0.000 2.175 172 G HA2 -0.237 3.724 3.960 0.002 0.000 0.244 172 G HA3 -0.237 3.724 3.960 0.002 0.000 0.244 172 G C -0.405 174.766 174.900 0.452 0.000 0.982 172 G CA 0.150 45.508 45.100 0.431 0.000 0.641 172 G HN 1.017 nan 8.290 nan 0.000 0.527 173 F N -1.400 118.662 119.950 0.186 0.000 2.678 173 F HA 0.781 5.309 4.527 0.002 0.000 0.308 173 F C -0.981 174.924 175.800 0.176 0.000 1.118 173 F CA -2.562 55.534 58.000 0.160 0.000 0.959 173 F CB 0.810 39.896 39.000 0.143 0.000 1.305 173 F HN 0.020 nan 8.300 nan 0.000 0.443 174 I N 2.509 123.187 120.570 0.180 0.000 2.312 174 I HA 0.203 4.374 4.170 0.002 0.000 0.290 174 I C -0.604 175.671 176.117 0.263 0.000 1.008 174 I CA -0.443 60.960 61.300 0.171 0.000 1.226 174 I CB 1.075 39.218 38.000 0.238 0.000 1.371 174 I HN 0.553 nan 8.210 nan 0.000 0.468 175 D N 5.201 125.715 120.400 0.190 0.000 2.383 175 D HA 0.004 4.645 4.640 0.002 0.000 0.245 175 D C 1.415 177.699 176.300 -0.026 0.000 1.263 175 D CA -0.099 54.015 54.000 0.191 0.000 0.936 175 D CB 0.937 41.847 40.800 0.184 0.000 1.053 175 D HN 0.653 nan 8.370 nan 0.000 0.507 176 T N -0.535 113.996 114.554 -0.037 0.000 3.113 176 T HA -0.154 4.197 4.350 0.002 0.000 0.263 176 T C 1.594 175.946 174.700 -0.580 0.000 1.143 176 T CA 1.210 63.125 62.100 -0.308 0.000 1.090 176 T CB -0.381 68.412 68.868 -0.126 0.000 0.922 176 T HN 0.375 nan 8.240 nan 0.000 0.521 177 T N -1.606 112.742 114.554 -0.342 0.000 3.129 177 T HA 0.484 4.835 4.350 0.002 0.000 0.251 177 T C 1.800 176.295 174.700 -0.342 0.000 1.117 177 T CA 0.262 62.177 62.100 -0.308 0.000 1.034 177 T CB -0.242 68.542 68.868 -0.140 0.000 0.968 177 T HN 0.442 nan 8.240 nan 0.000 0.526 178 A N 0.421 122.978 122.820 -0.439 0.000 2.275 178 A HA 0.525 4.846 4.320 0.002 0.000 0.212 178 A C 0.281 177.684 177.584 -0.301 0.000 1.201 178 A CA -0.456 51.405 52.037 -0.294 0.000 0.843 178 A CB -0.391 18.497 19.000 -0.186 0.000 0.873 178 A HN 0.825 nan 8.150 nan 0.000 0.492 179 Y N -2.985 117.069 120.300 -0.409 0.000 2.625 179 Y HA 0.683 5.234 4.550 0.002 0.000 0.338 179 Y C -0.147 175.638 175.900 -0.192 0.000 1.123 179 Y CA -0.887 57.027 58.100 -0.309 0.000 1.046 179 Y CB 0.435 38.631 38.460 -0.440 0.000 1.299 179 Y HN 0.005 nan 8.280 nan 0.000 0.464 180 T N -0.929 113.657 114.554 0.055 0.000 2.943 180 T HA 0.719 5.070 4.350 0.002 0.000 0.284 180 T C 0.651 175.419 174.700 0.114 0.000 1.015 180 T CA -0.034 62.074 62.100 0.014 0.000 1.042 180 T CB 0.979 69.841 68.868 -0.009 0.000 1.055 180 T HN 2.145 nan 8.240 nan 0.000 0.500 181 G N 1.695 110.526 108.800 0.052 0.000 2.564 181 G HA2 -0.090 3.871 3.960 0.002 0.000 0.273 181 G HA3 -0.090 3.871 3.960 0.002 0.000 0.273 181 G C 0.121 175.099 174.900 0.130 0.000 1.242 181 G CA 0.212 45.345 45.100 0.055 0.000 0.951 181 G HN 2.083 nan 8.290 nan 0.000 0.564 182 S N -0.922 114.818 115.700 0.066 0.000 2.664 182 S HA 0.763 5.234 4.470 0.002 0.000 0.304 182 S C 0.053 174.599 174.600 -0.091 0.000 1.099 182 S CA -0.607 57.623 58.200 0.050 0.000 1.003 182 S CB 1.799 65.019 63.200 0.034 0.000 1.092 182 S HN 0.975 nan 8.310 nan 0.000 0.525 183 I N 2.066 122.520 120.570 -0.193 0.000 2.352 183 I HA 0.217 4.388 4.170 0.002 0.000 0.290 183 I C 0.056 176.031 176.117 -0.238 0.000 1.036 183 I CA -0.204 60.879 61.300 -0.362 0.000 1.336 183 I CB 1.088 38.759 38.000 -0.548 0.000 1.407 183 I HN 0.597 nan 8.210 nan 0.000 0.497 184 T N 5.985 120.396 114.554 -0.239 0.000 2.744 184 T HA 0.381 4.732 4.350 0.002 0.000 0.291 184 T C -0.503 174.077 174.700 -0.201 0.000 0.957 184 T CA -0.181 61.850 62.100 -0.115 0.000 1.002 184 T CB 0.186 69.016 68.868 -0.064 0.000 0.919 184 T HN 0.158 nan 8.240 nan 0.000 0.468 185 Y N 1.458 121.739 120.300 -0.033 0.000 2.352 185 Y HA 0.584 5.135 4.550 0.001 0.000 0.326 185 Y C 1.016 176.927 175.900 0.018 0.000 1.166 185 Y CA -0.453 57.627 58.100 -0.033 0.000 1.182 185 Y CB 1.804 40.242 38.460 -0.037 0.000 1.216 185 Y HN 0.489 nan 8.280 nan 0.000 0.474 186 T N 1.249 115.911 114.554 0.181 0.000 2.900 186 T HA 0.731 5.082 4.350 0.002 0.000 0.303 186 T C -0.958 173.865 174.700 0.205 0.000 1.142 186 T CA -0.664 61.547 62.100 0.186 0.000 1.007 186 T CB 0.669 69.662 68.868 0.209 0.000 1.156 186 T HN 0.834 nan 8.240 nan 0.000 0.490 187 A N 2.416 125.359 122.820 0.206 0.000 2.445 187 A HA 0.613 4.934 4.320 0.002 0.000 0.242 187 A C -0.223 177.512 177.584 0.251 0.000 1.075 187 A CA -0.220 51.933 52.037 0.193 0.000 0.777 187 A CB 0.166 19.256 19.000 0.150 0.000 1.013 187 A HN 0.725 nan 8.150 nan 0.000 0.493 188 V N 1.568 121.614 119.914 0.220 0.000 2.555 188 V HA 0.509 4.630 4.120 0.002 0.000 0.302 188 V C 0.394 176.563 176.094 0.125 0.000 1.038 188 V CA -0.423 62.024 62.300 0.244 0.000 0.887 188 V CB 1.871 33.871 31.823 0.296 0.000 0.991 188 V HN 0.955 nan 8.190 nan 0.000 0.434 189 S N 2.141 117.917 115.700 0.126 0.000 2.442 189 S HA 0.382 4.853 4.470 0.002 0.000 0.297 189 S C 0.869 175.436 174.600 -0.055 0.000 1.131 189 S CA 0.108 58.328 58.200 0.033 0.000 1.092 189 S CB 1.186 64.429 63.200 0.072 0.000 0.998 189 S HN 1.002 nan 8.310 nan 0.000 0.478 190 T N 2.097 116.518 114.554 -0.221 0.000 3.092 190 T HA 0.270 4.621 4.350 0.002 0.000 0.258 190 T C 1.168 175.709 174.700 -0.265 0.000 1.031 190 T CA -0.409 61.421 62.100 -0.451 0.000 0.925 190 T CB 0.028 68.370 68.868 -0.877 0.000 1.036 190 T HN 0.434 nan 8.240 nan 0.000 0.544 191 K N 1.830 122.153 120.400 -0.128 0.000 2.281 191 K HA -0.000 4.321 4.320 0.002 0.000 0.203 191 K C 1.766 178.333 176.600 -0.054 0.000 1.046 191 K CA 1.099 57.340 56.287 -0.076 0.000 0.938 191 K CB -0.130 32.353 32.500 -0.027 0.000 0.737 191 K HN 0.570 nan 8.250 nan 0.000 0.458 192 Q N -1.143 118.643 119.800 -0.024 0.000 2.247 192 Q HA 0.148 4.489 4.340 0.002 0.000 0.211 192 Q C 0.535 176.354 176.000 -0.301 0.000 0.861 192 Q CA 0.346 56.132 55.803 -0.029 0.000 0.949 192 Q CB 0.941 29.808 28.738 0.215 0.000 1.115 192 Q HN 0.442 nan 8.270 nan 0.000 0.507 193 G N 0.537 109.185 108.800 -0.253 0.000 2.176 193 G HA2 -0.254 3.707 3.960 0.002 0.000 0.253 193 G HA3 -0.254 3.707 3.960 0.002 0.000 0.253 193 G C -0.153 174.670 174.900 -0.129 0.000 0.979 193 G CA -0.082 44.857 45.100 -0.268 0.000 0.641 193 G HN 0.229 nan 8.290 nan 0.000 0.530 194 F N -1.329 118.770 119.950 0.250 0.000 2.509 194 F HA 0.736 5.264 4.527 0.002 0.000 0.334 194 F C 0.290 176.330 175.800 0.399 0.000 1.060 194 F CA -1.788 56.425 58.000 0.356 0.000 0.997 194 F CB 0.572 39.765 39.000 0.321 0.000 1.271 194 F HN -0.005 nan 8.300 nan 0.000 0.488 195 W N 1.700 123.453 121.300 0.755 0.000 1.836 195 W HA 0.311 4.972 4.660 0.001 0.000 0.449 195 W C 0.043 176.910 176.519 0.580 0.000 0.787 195 W CA -0.258 57.473 57.345 0.644 0.000 1.729 195 W CB -0.252 29.557 29.460 0.582 0.000 1.802 195 W HN 0.324 nan 8.180 nan 0.000 0.257 196 E N 3.873 124.449 120.200 0.626 0.000 2.227 196 E HA 0.279 4.630 4.350 0.002 0.000 0.282 196 E C -0.210 176.708 176.600 0.530 0.000 1.015 196 E CA -0.609 56.102 56.400 0.519 0.000 0.823 196 E CB 1.161 31.077 29.700 0.359 0.000 1.081 196 E HN 0.354 nan 8.360 nan 0.000 0.396 197 W N 2.060 123.489 121.300 0.216 0.000 3.003 197 W HA 0.503 5.165 4.660 0.002 0.000 0.362 197 W C -1.705 174.887 176.519 0.121 0.000 1.213 197 W CA -1.033 56.407 57.345 0.158 0.000 1.157 197 W CB 0.529 30.086 29.460 0.162 0.000 1.493 197 W HN 0.256 nan 8.180 nan 0.000 0.589 198 T N 1.992 116.581 114.554 0.059 0.000 2.833 198 T HA 0.279 4.630 4.350 0.002 0.000 0.297 198 T C -0.223 174.351 174.700 -0.211 0.000 1.015 198 T CA -0.219 61.779 62.100 -0.171 0.000 0.963 198 T CB 1.321 70.196 68.868 0.013 0.000 0.955 198 T HN 0.531 nan 8.240 nan 0.000 0.449 199 S N 1.924 117.266 115.700 -0.597 0.000 2.576 199 S HA 0.164 4.635 4.470 0.002 0.000 0.276 199 S C 1.613 176.240 174.600 0.046 0.000 1.339 199 S CA -0.137 57.912 58.200 -0.252 0.000 1.039 199 S CB 0.463 63.514 63.200 -0.249 0.000 0.902 199 S HN 0.826 nan 8.310 nan 0.000 0.516 200 T N 1.341 116.006 114.554 0.185 0.000 3.129 200 T HA 0.524 4.875 4.350 0.002 0.000 0.251 200 T C 0.971 175.839 174.700 0.280 0.000 1.117 200 T CA 0.298 62.527 62.100 0.216 0.000 1.034 200 T CB -0.359 68.637 68.868 0.214 0.000 0.968 200 T HN 1.226 nan 8.240 nan 0.000 0.526 201 G N 0.617 109.572 108.800 0.258 0.000 2.350 201 G HA2 0.410 4.371 3.960 0.002 0.000 0.276 201 G HA3 0.410 4.371 3.960 0.002 0.000 0.276 201 G C -1.915 172.866 174.900 -0.198 0.000 1.313 201 G CA -0.503 44.549 45.100 -0.081 0.000 0.903 201 G HN 0.785 nan 8.290 nan 0.000 0.490 202 Y N -2.230 117.503 120.300 -0.944 0.000 2.638 202 Y HA 0.918 5.468 4.550 0.001 0.000 0.335 202 Y C -0.339 175.100 175.900 -0.768 0.000 1.155 202 Y CA -1.064 56.632 58.100 -0.673 0.000 1.046 202 Y CB 1.168 39.384 38.460 -0.407 0.000 1.303 202 Y HN 1.879 nan 8.280 nan 0.000 0.460 203 A N 1.069 123.590 122.820 -0.499 0.000 2.498 203 A HA 0.803 5.124 4.320 0.002 0.000 0.298 203 A C -1.988 175.443 177.584 -0.256 0.000 1.075 203 A CA -0.908 50.917 52.037 -0.354 0.000 0.714 203 A CB 1.726 20.644 19.000 -0.138 0.000 1.299 203 A HN 0.842 nan 8.150 nan 0.000 0.407 204 V N 2.244 122.107 119.914 -0.085 0.000 2.370 204 V HA 0.616 4.737 4.120 0.002 0.000 0.283 204 V C 1.195 177.271 176.094 -0.030 0.000 1.023 204 V CA 0.815 63.136 62.300 0.035 0.000 0.857 204 V CB 0.203 32.078 31.823 0.086 0.000 0.985 204 V HN 2.198 nan 8.190 nan 0.000 0.443 205 G N 5.252 114.043 108.800 -0.014 0.000 2.611 205 G HA2 -0.322 3.639 3.960 0.002 0.000 0.301 205 G HA3 -0.322 3.639 3.960 0.002 0.000 0.301 205 G C 0.967 175.834 174.900 -0.056 0.000 1.233 205 G CA 0.618 45.690 45.100 -0.047 0.000 0.993 205 G HN 1.502 nan 8.290 nan 0.000 0.553 206 S N 0.949 116.614 115.700 -0.057 0.000 2.671 206 S HA 0.500 4.971 4.470 0.002 0.000 0.220 206 S C 1.324 175.893 174.600 -0.053 0.000 0.951 206 S CA 0.861 59.029 58.200 -0.053 0.000 0.932 206 S CB -0.003 63.168 63.200 -0.048 0.000 0.777 206 S HN 1.849 nan 8.310 nan 0.000 0.508 207 G N 1.170 109.934 108.800 -0.060 0.000 2.667 207 G HA2 0.341 4.302 3.960 0.002 0.000 0.250 207 G HA3 0.341 4.302 3.960 0.002 0.000 0.250 207 G C -0.116 174.745 174.900 -0.065 0.000 1.212 207 G CA -0.285 44.776 45.100 -0.065 0.000 0.874 207 G HN 0.298 nan 8.290 nan 0.000 0.561 208 T N -0.299 114.214 114.554 -0.068 0.000 2.934 208 T HA 0.116 4.467 4.350 0.002 0.000 0.306 208 T C 0.034 174.679 174.700 -0.091 0.000 1.042 208 T CA -0.313 61.753 62.100 -0.057 0.000 1.145 208 T CB -0.272 68.558 68.868 -0.064 0.000 0.982 208 T HN 0.260 nan 8.240 nan 0.000 0.544 209 F N 4.716 124.554 119.950 -0.187 0.000 2.495 209 F HA 0.380 4.907 4.527 0.001 0.000 0.365 209 F C 0.468 176.113 175.800 -0.257 0.000 1.090 209 F CA -0.497 57.360 58.000 -0.238 0.000 1.235 209 F CB 0.608 39.503 39.000 -0.175 0.000 1.119 209 F HN 0.481 nan 8.300 nan 0.000 0.562 210 K N 4.672 124.545 120.400 -0.877 0.000 2.264 210 K HA 0.225 4.546 4.320 0.002 0.000 0.277 210 K C -0.506 175.690 176.600 -0.673 0.000 1.067 210 K CA -0.305 55.568 56.287 -0.690 0.000 0.900 210 K CB 1.065 33.038 32.500 -0.878 0.000 1.124 210 K HN 0.522 nan 8.250 nan 0.000 0.469 211 S N 3.602 119.190 115.700 -0.185 0.000 2.455 211 S HA 0.271 4.742 4.470 0.002 0.000 0.278 211 S C -0.736 173.852 174.600 -0.020 0.000 1.216 211 S CA 0.025 58.237 58.200 0.020 0.000 1.055 211 S CB -0.094 63.182 63.200 0.127 0.000 0.939 211 S HN 0.695 nan 8.310 nan 0.000 0.494 212 T N 3.539 118.098 114.554 0.008 0.000 3.047 212 T HA 0.367 4.718 4.350 0.002 0.000 0.340 212 T C -1.067 173.670 174.700 0.061 0.000 1.421 212 T CA -0.602 61.521 62.100 0.037 0.000 1.090 212 T CB 1.191 70.088 68.868 0.049 0.000 1.292 212 T HN 0.440 nan 8.240 nan 0.000 0.480 213 S N 3.572 119.302 115.700 0.051 0.000 2.505 213 S HA 0.527 4.998 4.470 0.002 0.000 0.276 213 S C -0.078 174.535 174.600 0.023 0.000 1.274 213 S CA -0.419 57.805 58.200 0.039 0.000 1.053 213 S CB -0.162 63.058 63.200 0.033 0.000 0.919 213 S HN 0.523 nan 8.310 nan 0.000 0.490 214 I N 3.260 123.830 120.570 0.000 0.000 2.420 214 I HA 0.240 4.411 4.170 0.002 0.000 0.282 214 I C -0.830 175.232 176.117 -0.093 0.000 1.019 214 I CA -0.764 60.524 61.300 -0.021 0.000 1.130 214 I CB 1.406 39.422 38.000 0.027 0.000 1.262 214 I HN 0.369 nan 8.210 nan 0.000 0.454 215 D N 5.503 125.862 120.400 -0.068 0.000 2.348 215 D HA 0.572 5.213 4.640 0.002 0.000 0.253 215 D C 0.342 176.605 176.300 -0.062 0.000 1.161 215 D CA 0.335 54.285 54.000 -0.082 0.000 0.876 215 D CB 1.945 42.735 40.800 -0.017 0.000 1.160 215 D HN 0.751 nan 8.370 nan 0.000 0.459 216 G N 0.284 109.032 108.800 -0.086 0.000 2.606 216 G HA2 0.576 4.537 3.960 0.002 0.000 0.300 216 G HA3 0.576 4.537 3.960 0.002 0.000 0.300 216 G C -1.121 173.891 174.900 0.186 0.000 1.360 216 G CA -0.867 44.275 45.100 0.069 0.000 0.783 216 G HN 0.485 nan 8.290 nan 0.000 0.484 217 I N -2.072 118.690 120.570 0.319 0.000 2.562 217 I HA 0.847 5.018 4.170 0.002 0.000 0.301 217 I C 0.230 176.743 176.117 0.660 0.000 1.003 217 I CA -1.287 60.292 61.300 0.465 0.000 1.127 217 I CB 2.359 40.478 38.000 0.198 0.000 1.304 217 I HN 0.663 nan 8.210 nan 0.000 0.446 218 A N 3.542 126.815 122.820 0.755 0.000 2.310 218 A HA 0.394 4.715 4.320 0.002 0.000 0.300 218 A C -0.700 177.206 177.584 0.537 0.000 1.269 218 A CA -0.113 52.301 52.037 0.628 0.000 0.909 218 A CB -0.071 19.167 19.000 0.398 0.000 1.144 218 A HN 0.739 nan 8.150 nan 0.000 0.540 219 D N 2.722 123.379 120.400 0.429 0.000 2.420 219 D HA 0.224 4.865 4.640 0.002 0.000 0.255 219 D C 1.361 177.833 176.300 0.288 0.000 1.185 219 D CA 0.279 54.479 54.000 0.335 0.000 0.904 219 D CB 0.961 41.918 40.800 0.262 0.000 1.102 219 D HN 0.472 nan 8.370 nan 0.000 0.534 220 T N -0.415 114.295 114.554 0.260 0.000 3.007 220 T HA 0.016 4.367 4.350 0.002 0.000 0.270 220 T C 1.617 176.460 174.700 0.237 0.000 1.107 220 T CA 0.703 62.946 62.100 0.239 0.000 1.118 220 T CB 0.086 69.097 68.868 0.239 0.000 0.889 220 T HN 0.293 nan 8.240 nan 0.000 0.506 221 G N 0.423 109.351 108.800 0.213 0.000 3.141 221 G HA2 0.310 4.271 3.960 0.002 0.000 0.218 221 G HA3 0.310 4.271 3.960 0.002 0.000 0.218 221 G C 0.117 175.122 174.900 0.174 0.000 1.170 221 G CA -0.280 44.931 45.100 0.184 0.000 0.769 221 G HN 0.481 nan 8.290 nan 0.000 0.546 222 T N 0.177 114.852 114.554 0.200 0.000 2.797 222 T HA 0.353 4.704 4.350 0.002 0.000 0.279 222 T C 1.381 176.211 174.700 0.216 0.000 0.991 222 T CA -0.360 61.860 62.100 0.200 0.000 0.979 222 T CB 1.936 70.933 68.868 0.214 0.000 0.943 222 T HN -0.006 nan 8.240 nan 0.000 0.444 223 T N 3.145 117.807 114.554 0.179 0.000 2.737 223 T HA 0.087 4.438 4.350 0.002 0.000 0.265 223 T C 0.989 175.751 174.700 0.102 0.000 1.038 223 T CA 1.004 63.196 62.100 0.152 0.000 1.144 223 T CB -0.125 68.760 68.868 0.028 0.000 0.866 223 T HN 0.344 nan 8.240 nan 0.000 0.434 224 L N 0.518 121.736 121.223 -0.009 0.000 2.416 224 L HA 0.586 4.927 4.340 0.002 0.000 0.263 224 L C -0.466 176.283 176.870 -0.202 0.000 1.065 224 L CA -1.246 53.457 54.840 -0.228 0.000 0.798 224 L CB 0.573 42.283 42.059 -0.583 0.000 1.267 224 L HN 0.095 nan 8.230 nan 0.000 0.467 225 L N 0.961 121.971 121.223 -0.355 0.000 2.262 225 L HA 0.377 4.718 4.340 0.002 0.000 0.288 225 L C -1.310 175.239 176.870 -0.534 0.000 1.035 225 L CA 0.103 54.725 54.840 -0.363 0.000 0.820 225 L CB 0.270 42.108 42.059 -0.368 0.000 1.204 225 L HN 0.193 nan 8.230 nan 0.000 0.424 226 Y N 5.989 126.115 120.300 -0.289 0.000 2.342 226 Y HA 0.648 5.199 4.550 0.001 0.000 0.338 226 Y C -0.211 175.483 175.900 -0.343 0.000 0.965 226 Y CA -0.375 57.577 58.100 -0.247 0.000 1.159 226 Y CB 1.247 39.613 38.460 -0.157 0.000 1.157 226 Y HN 0.480 nan 8.280 nan 0.000 0.486 227 L N 4.793 125.897 121.223 -0.198 0.000 2.303 227 L HA 0.621 4.962 4.340 0.002 0.000 0.256 227 L C -2.557 174.220 176.870 -0.154 0.000 1.034 227 L CA -2.732 51.949 54.840 -0.265 0.000 0.832 227 L CB 2.669 44.488 42.059 -0.401 0.000 1.403 227 L HN 0.325 nan 8.230 nan 0.000 0.419 228 P HA 0.002 nan 4.420 nan 0.000 0.267 228 P C -0.036 177.228 177.300 -0.060 0.000 1.200 228 P CA 0.090 63.142 63.100 -0.080 0.000 0.772 228 P CB 0.702 32.358 31.700 -0.074 0.000 0.855 229 A N 2.622 125.440 122.820 -0.003 0.000 1.978 229 A HA -0.211 4.110 4.320 0.002 0.000 0.220 229 A C 1.977 179.581 177.584 0.032 0.000 1.170 229 A CA 2.573 54.636 52.037 0.043 0.000 0.636 229 A CB -2.000 17.040 19.000 0.067 0.000 0.810 229 A HN 0.651 nan 8.150 nan 0.000 0.448 230 T N -2.320 112.239 114.554 0.008 0.000 2.746 230 T HA -0.124 4.227 4.350 0.002 0.000 0.267 230 T C 1.699 176.387 174.700 -0.021 0.000 1.039 230 T CA 1.586 63.696 62.100 0.017 0.000 1.142 230 T CB -0.867 68.017 68.868 0.027 0.000 0.866 230 T HN 0.103 nan 8.240 nan 0.000 0.444 231 V N 1.414 121.249 119.914 -0.133 0.000 2.358 231 V HA -0.106 4.015 4.120 0.002 0.000 0.246 231 V C 2.964 178.934 176.094 -0.207 0.000 1.047 231 V CA 1.277 63.375 62.300 -0.337 0.000 1.035 231 V CB -0.704 30.770 31.823 -0.581 0.000 0.658 231 V HN 0.384 nan 8.190 nan 0.000 0.452 232 V N -0.336 119.475 119.914 -0.172 0.000 2.343 232 V HA -0.250 3.871 4.120 0.002 0.000 0.247 232 V C 2.660 178.691 176.094 -0.106 0.000 1.051 232 V CA 2.326 64.527 62.300 -0.166 0.000 1.036 232 V CB -0.729 31.029 31.823 -0.109 0.000 0.654 232 V HN 0.603 nan 8.190 nan 0.000 0.451 233 S N -0.075 115.625 115.700 -0.000 0.000 2.368 233 S HA -0.178 4.293 4.470 0.002 0.000 0.225 233 S C 2.141 176.776 174.600 0.057 0.000 1.030 233 S CA 1.568 59.818 58.200 0.083 0.000 0.999 233 S CB -0.331 62.953 63.200 0.141 0.000 0.844 233 S HN 0.615 nan 8.310 nan 0.000 0.459 234 A N -0.027 122.821 122.820 0.046 0.000 1.933 234 A HA -0.058 4.263 4.320 0.002 0.000 0.218 234 A C 1.985 179.579 177.584 0.016 0.000 1.175 234 A CA 1.673 53.749 52.037 0.064 0.000 0.628 234 A CB -1.100 17.988 19.000 0.147 0.000 0.814 234 A HN 0.760 nan 8.150 nan 0.000 0.444 235 Y N -1.096 119.116 120.300 -0.148 0.000 2.089 235 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 235 Y C 2.082 177.738 175.900 -0.406 0.000 1.139 235 Y CA 2.009 59.918 58.100 -0.319 0.000 1.123 235 Y CB -0.554 37.574 38.460 -0.554 0.000 0.980 235 Y HN 0.422 nan 8.280 nan 0.000 0.493 236 W N -0.056 121.127 121.300 -0.194 0.000 2.525 236 W HA -0.000 4.660 4.660 0.001 0.000 0.259 236 W C 2.459 178.889 176.519 -0.148 0.000 1.253 236 W CA 0.869 58.075 57.345 -0.233 0.000 1.262 236 W CB -0.425 28.872 29.460 -0.272 0.000 1.122 236 W HN 0.173 nan 8.180 nan 0.000 0.607 237 A N -0.178 122.673 122.820 0.051 0.000 2.070 237 A HA -0.181 4.140 4.320 0.002 0.000 0.220 237 A C 1.832 179.397 177.584 -0.032 0.000 1.159 237 A CA 1.066 53.129 52.037 0.043 0.000 0.656 237 A CB -0.290 18.732 19.000 0.036 0.000 0.800 237 A HN 0.191 nan 8.150 nan 0.000 0.453 238 Q N -0.489 119.216 119.800 -0.158 0.000 2.365 238 Q HA 0.165 4.506 4.340 0.002 0.000 0.203 238 Q C -0.485 175.411 176.000 -0.173 0.000 0.929 238 Q CA 0.312 56.001 55.803 -0.191 0.000 0.948 238 Q CB 0.218 28.784 28.738 -0.287 0.000 1.043 238 Q HN 0.363 nan 8.270 nan 0.000 0.505 239 V N 0.991 120.854 119.914 -0.086 0.000 2.350 239 V HA 0.205 4.326 4.120 0.002 0.000 0.285 239 V C 0.170 176.328 176.094 0.105 0.000 1.014 239 V CA -0.760 61.549 62.300 0.014 0.000 0.831 239 V CB 1.664 33.560 31.823 0.122 0.000 1.000 239 V HN 0.014 nan 8.190 nan 0.000 0.433 240 S N 3.856 119.604 115.700 0.080 0.000 2.525 240 S HA 0.410 4.881 4.470 0.002 0.000 0.285 240 S C 1.388 176.062 174.600 0.124 0.000 1.283 240 S CA 1.099 59.351 58.200 0.087 0.000 1.072 240 S CB 0.140 63.378 63.200 0.064 0.000 0.867 240 S HN 1.765 nan 8.310 nan 0.000 0.492 241 G N 2.943 111.809 108.800 0.111 0.000 2.199 241 G HA2 -0.183 3.778 3.960 0.002 0.000 0.254 241 G HA3 -0.183 3.778 3.960 0.002 0.000 0.254 241 G C 0.300 175.281 174.900 0.135 0.000 0.982 241 G CA 0.123 45.288 45.100 0.110 0.000 0.632 241 G HN 1.367 nan 8.290 nan 0.000 0.529 242 A N 0.232 123.169 122.820 0.194 0.000 2.386 242 A HA 0.686 5.007 4.320 0.002 0.000 0.248 242 A C 0.504 178.178 177.584 0.150 0.000 1.082 242 A CA 1.265 53.427 52.037 0.208 0.000 0.789 242 A CB 0.382 19.599 19.000 0.362 0.000 1.025 242 A HN 1.596 nan 8.150 nan 0.000 0.490 243 K N -0.060 120.380 120.400 0.067 0.000 2.575 243 K HA 0.545 4.866 4.320 0.002 0.000 0.279 243 K C -0.917 175.535 176.600 -0.247 0.000 0.969 243 K CA -0.526 55.755 56.287 -0.010 0.000 0.868 243 K CB 1.245 33.727 32.500 -0.031 0.000 1.457 243 K HN 0.427 nan 8.250 nan 0.000 0.426 244 S N 0.846 116.252 115.700 -0.491 0.000 2.465 244 S HA 0.186 4.657 4.470 0.002 0.000 0.279 244 S C -0.671 173.732 174.600 -0.328 0.000 1.201 244 S CA -0.443 57.321 58.200 -0.727 0.000 1.053 244 S CB 0.389 63.014 63.200 -0.958 0.000 0.953 244 S HN 0.537 nan 8.310 nan 0.000 0.488 245 S N 3.953 119.507 115.700 -0.242 0.000 2.429 245 S HA 0.306 4.777 4.470 0.002 0.000 0.302 245 S C 1.214 175.759 174.600 -0.092 0.000 1.115 245 S CA -0.629 57.495 58.200 -0.125 0.000 1.095 245 S CB 1.200 64.356 63.200 -0.073 0.000 0.987 245 S HN 0.788 nan 8.310 nan 0.000 0.474 246 S N 3.572 119.228 115.700 -0.074 0.000 2.368 246 S HA -0.113 4.358 4.470 0.002 0.000 0.225 246 S C 2.192 176.773 174.600 -0.032 0.000 1.030 246 S CA 2.007 60.176 58.200 -0.052 0.000 0.999 246 S CB -0.510 62.664 63.200 -0.043 0.000 0.844 246 S HN 0.936 nan 8.310 nan 0.000 0.459 247 S N 0.482 116.164 115.700 -0.029 0.000 2.368 247 S HA -0.018 4.453 4.470 0.002 0.000 0.224 247 S C 1.830 176.421 174.600 -0.015 0.000 1.029 247 S CA 1.226 59.413 58.200 -0.021 0.000 0.988 247 S CB -0.709 62.478 63.200 -0.022 0.000 0.838 247 S HN 0.327 nan 8.310 nan 0.000 0.462 248 V N 1.619 121.530 119.914 -0.004 0.000 2.453 248 V HA 0.225 4.346 4.120 0.002 0.000 0.247 248 V C 2.028 178.150 176.094 0.047 0.000 1.048 248 V CA 1.191 63.504 62.300 0.021 0.000 1.049 248 V CB -1.476 30.396 31.823 0.081 0.000 0.672 248 V HN 0.880 nan 8.190 nan 0.000 0.457 249 G N -0.790 108.033 108.800 0.038 0.000 2.140 249 G HA2 0.150 4.111 3.960 0.002 0.000 0.211 249 G HA3 0.150 4.111 3.960 0.002 0.000 0.211 249 G C 0.277 175.239 174.900 0.103 0.000 1.013 249 G CA -0.050 45.080 45.100 0.050 0.000 0.705 249 G HN 1.332 nan 8.290 nan 0.000 0.508 250 G N -1.873 106.966 108.800 0.064 0.000 2.341 250 G HA2 0.543 4.504 3.960 0.002 0.000 0.299 250 G HA3 0.543 4.504 3.960 0.002 0.000 0.299 250 G C -0.928 173.844 174.900 -0.213 0.000 1.274 250 G CA -0.640 44.446 45.100 -0.023 0.000 0.853 250 G HN 0.596 nan 8.290 nan 0.000 0.493 251 Y N 0.255 120.335 120.300 -0.367 0.000 2.442 251 Y HA 0.417 4.968 4.550 0.001 0.000 0.330 251 Y C 1.169 176.675 175.900 -0.656 0.000 1.129 251 Y CA 0.345 58.078 58.100 -0.612 0.000 1.365 251 Y CB 1.268 39.058 38.460 -1.117 0.000 1.233 251 Y HN 0.518 nan 8.280 nan 0.000 0.529 252 V N 2.115 121.844 119.914 -0.307 0.000 3.074 252 V HA 0.858 4.979 4.120 0.002 0.000 0.314 252 V C -0.971 175.079 176.094 -0.073 0.000 1.117 252 V CA -1.328 60.862 62.300 -0.183 0.000 1.014 252 V CB 2.098 33.869 31.823 -0.086 0.000 1.057 252 V HN 0.619 nan 8.190 nan 0.000 0.438 253 F N -0.534 119.342 119.950 -0.122 0.000 2.645 253 F HA 0.985 5.513 4.527 0.002 0.000 0.310 253 F C -3.276 172.555 175.800 0.053 0.000 1.102 253 F CA -2.863 55.133 58.000 -0.007 0.000 0.952 253 F CB 1.155 40.215 39.000 0.100 0.000 1.326 253 F HN 0.349 nan 8.300 nan 0.000 0.456 254 P HA 0.139 nan 4.420 nan 0.000 0.267 254 P C 0.250 177.571 177.300 0.035 0.000 1.205 254 P CA -0.159 62.969 63.100 0.047 0.000 0.765 254 P CB 0.816 32.592 31.700 0.126 0.000 0.828 255 c N 1.511 120.066 118.600 -0.075 0.000 2.419 255 c HA -0.108 4.463 4.570 0.002 0.000 0.283 255 c C 2.449 176.611 174.090 0.120 0.000 1.373 255 c CA 1.695 58.008 56.329 -0.026 0.000 1.781 255 c CB -1.745 40.739 42.510 -0.044 0.000 1.886 255 c HN 0.650 nan 8.230 nan 0.000 0.520 256 S N 0.884 116.653 115.700 0.114 0.000 2.561 256 S HA 0.241 4.712 4.470 0.002 0.000 0.225 256 S C 0.804 175.500 174.600 0.160 0.000 0.977 256 S CA 0.552 58.824 58.200 0.120 0.000 0.926 256 S CB -0.270 62.980 63.200 0.083 0.000 0.769 256 S HN 0.571 nan 8.310 nan 0.000 0.533 257 A N 1.491 124.458 122.820 0.245 0.000 2.386 257 A HA 0.534 4.855 4.320 0.002 0.000 0.248 257 A C 0.313 178.010 177.584 0.188 0.000 1.082 257 A CA -0.201 51.975 52.037 0.232 0.000 0.789 257 A CB 0.089 19.288 19.000 0.332 0.000 1.025 257 A HN 0.316 nan 8.150 nan 0.000 0.490 258 T N 2.780 117.393 114.554 0.099 0.000 2.749 258 T HA 0.482 4.833 4.350 0.002 0.000 0.287 258 T C -0.082 174.611 174.700 -0.011 0.000 0.970 258 T CA -0.047 62.085 62.100 0.054 0.000 0.980 258 T CB 0.203 69.090 68.868 0.031 0.000 0.924 258 T HN 0.424 nan 8.240 nan 0.000 0.456 259 L N 6.046 127.244 121.223 -0.043 0.000 2.334 259 L HA 0.434 4.775 4.340 0.002 0.000 0.277 259 L C -1.683 175.130 176.870 -0.096 0.000 1.075 259 L CA -2.135 52.630 54.840 -0.125 0.000 0.804 259 L CB 0.670 42.645 42.059 -0.140 0.000 1.174 259 L HN 0.376 nan 8.230 nan 0.000 0.438 260 P HA 0.121 nan 4.420 nan 0.000 0.274 260 P C -0.536 176.791 177.300 0.045 0.000 1.237 260 P CA -0.529 62.513 63.100 -0.097 0.000 0.793 260 P CB 0.937 32.512 31.700 -0.209 0.000 0.977 261 S N 0.744 116.457 115.700 0.022 0.000 2.608 261 S HA 0.417 4.888 4.470 0.002 0.000 0.261 261 S C -0.549 174.164 174.600 0.188 0.000 1.314 261 S CA -0.354 57.873 58.200 0.045 0.000 0.992 261 S CB 0.076 63.250 63.200 -0.042 0.000 0.935 261 S HN 0.429 nan 8.310 nan 0.000 0.564 262 F N 0.457 120.405 119.950 -0.004 0.000 2.536 262 F HA 0.478 5.006 4.527 0.001 0.000 0.322 262 F C -0.456 175.383 175.800 0.066 0.000 1.144 262 F CA -0.268 57.747 58.000 0.024 0.000 0.924 262 F CB 1.876 40.792 39.000 -0.140 0.000 1.181 262 F HN 0.675 nan 8.300 nan 0.000 0.438 263 T N 7.166 121.485 114.554 -0.393 0.000 2.824 263 T HA 0.543 4.894 4.350 0.002 0.000 0.280 263 T C -0.947 173.678 174.700 -0.125 0.000 0.995 263 T CA -0.230 61.754 62.100 -0.192 0.000 1.009 263 T CB 0.651 69.452 68.868 -0.112 0.000 0.955 263 T HN 0.406 nan 8.240 nan 0.000 0.452 264 F N -0.067 119.920 119.950 0.062 0.000 2.546 264 F HA 0.861 5.389 4.527 0.001 0.000 0.320 264 F C 0.259 176.182 175.800 0.205 0.000 1.076 264 F CA -1.489 56.631 58.000 0.200 0.000 0.928 264 F CB 0.936 40.166 39.000 0.382 0.000 1.189 264 F HN 0.613 nan 8.300 nan 0.000 0.465 265 G N 1.039 110.122 108.800 0.471 0.000 2.377 265 G HA2 0.542 4.503 3.960 0.002 0.000 0.299 265 G HA3 0.542 4.503 3.960 0.002 0.000 0.299 265 G C -1.620 173.423 174.900 0.238 0.000 1.150 265 G CA -0.828 44.448 45.100 0.293 0.000 0.847 265 G HN 0.712 nan 8.290 nan 0.000 0.501 266 V N 2.835 122.778 119.914 0.049 0.000 2.398 266 V HA 0.639 4.760 4.120 0.002 0.000 0.282 266 V C 1.068 177.181 176.094 0.031 0.000 1.014 266 V CA 0.369 62.694 62.300 0.043 0.000 0.838 266 V CB 0.157 31.859 31.823 -0.202 0.000 1.018 266 V HN 1.597 nan 8.190 nan 0.000 0.432 267 G N 5.004 113.860 108.800 0.094 0.000 2.611 267 G HA2 -0.338 3.623 3.960 0.002 0.000 0.301 267 G HA3 -0.338 3.623 3.960 0.002 0.000 0.301 267 G C 1.155 176.051 174.900 -0.006 0.000 1.233 267 G CA 0.884 46.017 45.100 0.055 0.000 0.993 267 G HN 1.495 nan 8.290 nan 0.000 0.553 268 S N 0.537 116.214 115.700 -0.039 0.000 2.603 268 S HA 0.606 5.077 4.470 0.002 0.000 0.220 268 S C 1.137 175.646 174.600 -0.152 0.000 0.967 268 S CA 1.256 59.396 58.200 -0.099 0.000 0.920 268 S CB -0.040 63.115 63.200 -0.074 0.000 0.773 268 S HN 2.013 nan 8.310 nan 0.000 0.529 269 A N 1.862 124.604 122.820 -0.129 0.000 2.252 269 A HA 0.801 5.122 4.320 0.002 0.000 0.305 269 A C 0.131 177.585 177.584 -0.217 0.000 1.097 269 A CA -0.836 51.105 52.037 -0.160 0.000 0.849 269 A CB 0.664 19.589 19.000 -0.125 0.000 1.142 269 A HN 0.355 nan 8.150 nan 0.000 0.499 270 R N 0.369 120.725 120.500 -0.239 0.000 2.574 270 R HA 0.457 4.798 4.340 0.002 0.000 0.288 270 R C -1.591 174.510 176.300 -0.332 0.000 1.004 270 R CA -0.589 55.342 56.100 -0.282 0.000 0.895 270 R CB 1.448 31.589 30.300 -0.265 0.000 1.191 270 R HN 0.560 nan 8.270 nan 0.000 0.444 271 I N 3.177 123.420 120.570 -0.545 0.000 2.362 271 I HA 0.310 4.481 4.170 0.002 0.000 0.289 271 I C 0.123 175.965 176.117 -0.458 0.000 0.994 271 I CA -0.926 60.010 61.300 -0.608 0.000 1.158 271 I CB 1.786 39.142 38.000 -1.073 0.000 1.315 271 I HN 0.172 nan 8.210 nan 0.000 0.451 272 V N 7.480 127.248 119.914 -0.244 0.000 2.350 272 V HA 0.390 4.511 4.120 0.002 0.000 0.276 272 V C 0.401 176.413 176.094 -0.137 0.000 1.028 272 V CA -0.557 61.650 62.300 -0.156 0.000 0.860 272 V CB 1.578 33.314 31.823 -0.145 0.000 0.990 272 V HN 0.419 nan 8.190 nan 0.000 0.453 273 I N 7.815 128.355 120.570 -0.051 0.000 2.322 273 I HA 0.278 4.449 4.170 0.002 0.000 0.292 273 I C -2.199 173.731 176.117 -0.311 0.000 1.060 273 I CA -1.756 59.464 61.300 -0.133 0.000 1.309 273 I CB 1.232 39.307 38.000 0.126 0.000 1.415 273 I HN 0.382 nan 8.210 nan 0.000 0.492 274 P HA 0.017 nan 4.420 nan 0.000 0.269 274 P C 1.071 178.187 177.300 -0.308 0.000 1.209 274 P CA 0.037 62.838 63.100 -0.498 0.000 0.776 274 P CB 0.821 32.097 31.700 -0.707 0.000 0.876 275 G N 2.583 111.295 108.800 -0.146 0.000 2.442 275 G HA2 -0.277 3.684 3.960 0.002 0.000 0.219 275 G HA3 -0.277 3.684 3.960 0.002 0.000 0.219 275 G C 0.911 175.793 174.900 -0.030 0.000 1.141 275 G CA 0.931 45.997 45.100 -0.056 0.000 0.763 275 G HN 0.592 nan 8.290 nan 0.000 0.554 276 D N -0.271 120.102 120.400 -0.044 0.000 2.310 276 D HA -0.139 4.502 4.640 0.002 0.000 0.212 276 D C 1.627 177.952 176.300 0.043 0.000 0.965 276 D CA 0.459 54.477 54.000 0.029 0.000 0.879 276 D CB -0.591 40.247 40.800 0.063 0.000 0.921 276 D HN 0.368 nan 8.370 nan 0.000 0.510 277 Y N 0.415 120.521 120.300 -0.324 0.000 2.497 277 Y HA 0.148 4.699 4.550 0.002 0.000 0.292 277 Y C 2.000 177.873 175.900 -0.044 0.000 1.137 277 Y CA -0.283 57.672 58.100 -0.241 0.000 1.285 277 Y CB -0.445 37.888 38.460 -0.212 0.000 0.991 277 Y HN 0.094 nan 8.280 nan 0.000 0.556 278 I N -0.813 119.841 120.570 0.140 0.000 3.793 278 I HA -0.012 4.159 4.170 0.002 0.000 0.315 278 I C 0.233 176.541 176.117 0.318 0.000 1.275 278 I CA 0.198 61.604 61.300 0.177 0.000 1.214 278 I CB 0.119 38.093 38.000 -0.043 0.000 1.018 278 I HN -0.112 nan 8.210 nan 0.000 0.439 279 D N 0.486 121.034 120.400 0.246 0.000 2.313 279 D HA 0.122 4.763 4.640 0.002 0.000 0.239 279 D C -0.038 176.385 176.300 0.205 0.000 1.142 279 D CA -0.189 54.064 54.000 0.423 0.000 0.847 279 D CB 0.679 41.718 40.800 0.398 0.000 1.082 279 D HN 0.008 nan 8.370 nan 0.000 0.480 280 F N 2.272 122.470 119.950 0.413 0.000 2.647 280 F HA 0.365 4.893 4.527 0.002 0.000 0.300 280 F C 1.478 177.426 175.800 0.246 0.000 1.106 280 F CA 0.363 58.558 58.000 0.325 0.000 1.313 280 F CB 0.343 39.567 39.000 0.373 0.000 1.007 280 F HN 0.607 nan 8.300 nan 0.000 0.536 281 G N 0.784 109.755 108.800 0.286 0.000 2.796 281 G HA2 -0.187 3.774 3.960 0.002 0.000 0.571 281 G HA3 -0.187 3.774 3.960 0.002 0.000 0.571 281 G C -2.905 172.048 174.900 0.088 0.000 1.370 281 G CA -1.542 43.647 45.100 0.148 0.000 0.856 281 G HN -0.028 nan 8.290 nan 0.000 0.538 282 P HA 0.208 nan 4.420 nan 0.000 0.266 282 P C 1.582 178.891 177.300 0.015 0.000 1.195 282 P CA 0.391 63.488 63.100 -0.004 0.000 0.768 282 P CB 0.232 31.927 31.700 -0.008 0.000 0.838 283 I N -1.135 119.436 120.570 0.002 0.000 2.394 283 I HA -0.056 4.115 4.170 0.002 0.000 0.251 283 I C 0.315 176.412 176.117 -0.034 0.000 1.136 283 I CA 1.361 62.658 61.300 -0.004 0.000 1.425 283 I CB -0.100 37.904 38.000 0.006 0.000 1.079 283 I HN 0.058 nan 8.210 nan 0.000 0.425 284 S N -0.203 115.482 115.700 -0.026 0.000 2.556 284 S HA 0.364 4.835 4.470 0.002 0.000 0.271 284 S C -0.346 174.242 174.600 -0.019 0.000 1.135 284 S CA -0.602 57.581 58.200 -0.027 0.000 0.858 284 S CB 2.003 65.187 63.200 -0.028 0.000 1.114 284 S HN 0.211 nan 8.310 nan 0.000 0.468 285 T N 2.059 116.602 114.554 -0.018 0.000 2.908 285 T HA 0.390 4.741 4.350 0.002 0.000 0.301 285 T C 1.417 176.109 174.700 -0.013 0.000 1.019 285 T CA 1.409 63.501 62.100 -0.014 0.000 1.152 285 T CB 0.022 68.881 68.868 -0.014 0.000 0.966 285 T HN 1.256 nan 8.240 nan 0.000 0.540 286 G N 2.788 111.582 108.800 -0.011 0.000 2.199 286 G HA2 -0.282 3.679 3.960 0.002 0.000 0.254 286 G HA3 -0.282 3.679 3.960 0.002 0.000 0.254 286 G C 0.474 175.367 174.900 -0.012 0.000 0.982 286 G CA 0.247 45.341 45.100 -0.009 0.000 0.632 286 G HN 0.928 nan 8.290 nan 0.000 0.529 287 S N 0.299 115.989 115.700 -0.016 0.000 2.576 287 S HA 0.515 4.986 4.470 0.002 0.000 0.276 287 S C 1.652 176.236 174.600 -0.027 0.000 1.339 287 S CA 0.838 59.025 58.200 -0.022 0.000 1.039 287 S CB 0.967 64.151 63.200 -0.026 0.000 0.902 287 S HN 1.385 nan 8.310 nan 0.000 0.516 288 S N 2.426 118.109 115.700 -0.029 0.000 2.605 288 S HA 0.188 4.659 4.470 0.002 0.000 0.217 288 S C 0.455 175.014 174.600 -0.069 0.000 0.958 288 S CA -0.381 57.798 58.200 -0.035 0.000 0.919 288 S CB 0.034 63.224 63.200 -0.016 0.000 0.780 288 S HN 0.443 nan 8.310 nan 0.000 0.507 289 S N 0.609 116.255 115.700 -0.089 0.000 2.429 289 S HA 0.609 5.080 4.470 0.002 0.000 0.302 289 S C -0.442 174.046 174.600 -0.186 0.000 1.115 289 S CA -0.562 57.557 58.200 -0.135 0.000 1.095 289 S CB 0.221 63.375 63.200 -0.077 0.000 0.987 289 S HN 0.527 nan 8.310 nan 0.000 0.474 290 c N 4.593 122.949 118.600 -0.406 0.000 2.454 290 c HA 0.599 5.170 4.570 0.002 0.000 0.336 290 c C -0.292 173.622 174.090 -0.293 0.000 1.189 290 c CA -0.873 55.189 56.329 -0.445 0.000 1.877 290 c CB 0.701 42.689 42.510 -0.870 0.000 2.348 290 c HN 0.897 nan 8.230 nan 0.000 0.508 291 F N 1.765 121.663 119.950 -0.086 0.000 2.410 291 F HA 0.536 5.064 4.527 0.002 0.000 0.348 291 F C 0.812 176.841 175.800 0.381 0.000 1.106 291 F CA 0.054 58.106 58.000 0.086 0.000 1.163 291 F CB 0.646 39.703 39.000 0.096 0.000 1.129 291 F HN 0.689 nan 8.300 nan 0.000 0.516 292 G N 2.838 111.442 108.800 -0.328 0.000 2.444 292 G HA2 0.392 4.353 3.960 0.002 0.000 0.268 292 G HA3 0.392 4.353 3.960 0.002 0.000 0.268 292 G C 0.755 175.672 174.900 0.029 0.000 1.203 292 G CA -0.255 44.900 45.100 0.093 0.000 0.835 292 G HN 1.019 nan 8.290 nan 0.000 0.543 293 G N 0.363 109.398 108.800 0.391 0.000 2.880 293 G HA2 0.195 4.156 3.960 0.002 0.000 0.209 293 G HA3 0.195 4.156 3.960 0.002 0.000 0.209 293 G C 0.504 175.348 174.900 -0.092 0.000 1.157 293 G CA -0.070 45.168 45.100 0.231 0.000 0.779 293 G HN 0.521 nan 8.290 nan 0.000 0.539 294 I N 0.976 121.481 120.570 -0.108 0.000 2.389 294 I HA 0.375 4.546 4.170 0.002 0.000 0.288 294 I C -0.855 175.194 176.117 -0.113 0.000 0.999 294 I CA -0.638 60.464 61.300 -0.330 0.000 1.129 294 I CB 1.849 39.411 38.000 -0.730 0.000 1.288 294 I HN -0.064 nan 8.210 nan 0.000 0.444 295 Q N 3.285 122.916 119.800 -0.283 0.000 2.451 295 Q HA 0.386 4.727 4.340 0.002 0.000 0.281 295 Q C -0.664 175.330 176.000 -0.010 0.000 1.099 295 Q CA -0.758 54.979 55.803 -0.110 0.000 0.806 295 Q CB 2.468 31.090 28.738 -0.193 0.000 1.419 295 Q HN 0.595 nan 8.270 nan 0.000 0.427 296 S N 0.211 116.002 115.700 0.151 0.000 2.549 296 S HA 0.066 4.537 4.470 0.002 0.000 0.283 296 S C 0.931 175.645 174.600 0.189 0.000 1.320 296 S CA 0.296 58.580 58.200 0.140 0.000 1.058 296 S CB 0.323 63.621 63.200 0.164 0.000 0.882 296 S HN 0.616 nan 8.310 nan 0.000 0.498 297 S N 4.029 119.792 115.700 0.104 0.000 2.593 297 S HA 0.182 4.653 4.470 0.002 0.000 0.217 297 S C 1.726 176.332 174.600 0.010 0.000 0.966 297 S CA 0.201 58.433 58.200 0.054 0.000 0.914 297 S CB -0.205 62.991 63.200 -0.006 0.000 0.776 297 S HN 0.839 nan 8.310 nan 0.000 0.523 298 A N 2.015 124.853 122.820 0.031 0.000 1.908 298 A HA 0.161 4.482 4.320 0.002 0.000 0.218 298 A C 2.191 179.779 177.584 0.006 0.000 1.181 298 A CA 1.443 53.490 52.037 0.017 0.000 0.627 298 A CB -1.490 17.527 19.000 0.029 0.000 0.818 298 A HN 0.684 nan 8.150 nan 0.000 0.445 299 G N -1.287 107.518 108.800 0.009 0.000 2.920 299 G HA2 0.222 4.183 3.960 0.002 0.000 0.208 299 G HA3 0.222 4.183 3.960 0.002 0.000 0.208 299 G C 1.154 176.037 174.900 -0.029 0.000 1.159 299 G CA 0.635 45.732 45.100 -0.005 0.000 0.784 299 G HN 0.488 nan 8.290 nan 0.000 0.535 300 I N -0.970 119.569 120.570 -0.052 0.000 3.172 300 I HA 0.226 4.397 4.170 0.002 0.000 0.278 300 I C 2.133 178.216 176.117 -0.056 0.000 1.174 300 I CA 0.813 62.061 61.300 -0.087 0.000 1.445 300 I CB 0.485 38.380 38.000 -0.175 0.000 1.175 300 I HN 0.248 nan 8.210 nan 0.000 0.447 301 G N 1.957 110.734 108.800 -0.039 0.000 2.194 301 G HA2 -0.256 3.705 3.960 0.002 0.000 0.236 301 G HA3 -0.256 3.705 3.960 0.002 0.000 0.236 301 G C 0.005 174.892 174.900 -0.022 0.000 0.987 301 G CA 0.224 45.312 45.100 -0.019 0.000 0.635 301 G HN 0.312 nan 8.290 nan 0.000 0.520 302 I N 0.284 120.824 120.570 -0.050 0.000 2.841 302 I HA 0.478 4.649 4.170 0.002 0.000 0.298 302 I C -0.860 175.209 176.117 -0.079 0.000 1.304 302 I CA -1.069 60.200 61.300 -0.051 0.000 1.019 302 I CB 1.603 39.571 38.000 -0.054 0.000 1.282 302 I HN 0.147 nan 8.210 nan 0.000 0.432 303 N N 6.169 124.820 118.700 -0.082 0.000 2.530 303 N HA 0.595 5.336 4.740 0.002 0.000 0.277 303 N C -1.262 174.173 175.510 -0.125 0.000 1.168 303 N CA -0.179 52.787 53.050 -0.141 0.000 0.979 303 N CB 0.959 39.316 38.487 -0.216 0.000 1.141 303 N HN 0.327 nan 8.380 nan 0.000 0.459 304 I N 1.764 122.242 120.570 -0.153 0.000 2.468 304 I HA 0.227 4.398 4.170 0.002 0.000 0.285 304 I C -1.001 175.046 176.117 -0.117 0.000 1.039 304 I CA -0.539 60.747 61.300 -0.023 0.000 1.074 304 I CB 1.091 39.130 38.000 0.065 0.000 1.228 304 I HN 0.401 nan 8.210 nan 0.000 0.436 305 F N 5.004 125.020 119.950 0.110 0.000 2.567 305 F HA 0.376 4.903 4.527 0.001 0.000 0.352 305 F C 1.296 177.199 175.800 0.172 0.000 1.229 305 F CA -0.226 57.834 58.000 0.101 0.000 1.228 305 F CB 0.408 39.519 39.000 0.185 0.000 1.568 305 F HN 0.476 nan 8.300 nan 0.000 0.634 306 G N 1.059 109.996 108.800 0.228 0.000 2.508 306 G HA2 0.025 3.986 3.960 0.002 0.000 0.278 306 G HA3 0.025 3.986 3.960 0.002 0.000 0.278 306 G C 0.680 175.731 174.900 0.252 0.000 1.389 306 G CA -0.418 44.827 45.100 0.242 0.000 1.050 306 G HN 0.362 nan 8.290 nan 0.000 0.522 307 D N -1.032 119.527 120.400 0.265 0.000 2.149 307 D HA -0.136 4.505 4.640 0.002 0.000 0.198 307 D C 2.688 179.172 176.300 0.306 0.000 0.990 307 D CA 0.683 54.859 54.000 0.293 0.000 0.839 307 D CB -0.351 40.693 40.800 0.406 0.000 0.948 307 D HN 0.054 nan 8.370 nan 0.000 0.460 308 V N 1.258 121.355 119.914 0.305 0.000 2.324 308 V HA -0.287 3.834 4.120 0.002 0.000 0.250 308 V C 2.438 178.725 176.094 0.321 0.000 1.060 308 V CA 2.041 64.533 62.300 0.320 0.000 1.042 308 V CB -0.651 31.323 31.823 0.252 0.000 0.650 308 V HN 0.235 nan 8.190 nan 0.000 0.450 309 A N -0.697 122.291 122.820 0.281 0.000 1.878 309 A HA 0.018 4.339 4.320 0.002 0.000 0.213 309 A C 2.127 179.978 177.584 0.445 0.000 1.192 309 A CA 1.122 53.382 52.037 0.373 0.000 0.619 309 A CB -0.392 18.745 19.000 0.228 0.000 0.837 309 A HN 0.470 nan 8.150 nan 0.000 0.446 310 L N 0.287 121.721 121.223 0.350 0.000 2.141 310 L HA -0.185 4.156 4.340 0.002 0.000 0.209 310 L C 2.482 179.484 176.870 0.219 0.000 1.094 310 L CA 1.766 56.782 54.840 0.294 0.000 0.763 310 L CB -0.504 41.684 42.059 0.215 0.000 0.908 310 L HN 0.588 nan 8.230 nan 0.000 0.437 311 K N 0.746 121.278 120.400 0.220 0.000 2.442 311 K HA -0.027 4.294 4.320 0.002 0.000 0.198 311 K C 1.724 178.506 176.600 0.303 0.000 1.042 311 K CA 1.067 57.457 56.287 0.172 0.000 0.958 311 K CB -0.135 32.442 32.500 0.128 0.000 0.766 311 K HN 0.180 nan 8.250 nan 0.000 0.474 312 A N 0.894 123.946 122.820 0.386 0.000 2.238 312 A HA 0.371 4.692 4.320 0.002 0.000 0.208 312 A C 0.828 178.534 177.584 0.203 0.000 1.177 312 A CA 0.405 52.635 52.037 0.321 0.000 0.804 312 A CB -0.116 19.029 19.000 0.241 0.000 0.823 312 A HN 0.490 nan 8.150 nan 0.000 0.482 313 A N -1.367 121.578 122.820 0.209 0.000 2.527 313 A HA 0.664 4.985 4.320 0.002 0.000 0.293 313 A C -1.058 176.598 177.584 0.121 0.000 1.117 313 A CA -0.594 51.544 52.037 0.168 0.000 0.723 313 A CB 0.654 19.815 19.000 0.267 0.000 1.313 313 A HN 0.538 nan 8.150 nan 0.000 0.411 314 F N 1.851 121.760 119.950 -0.069 0.000 2.405 314 F HA 0.590 5.118 4.527 0.001 0.000 0.355 314 F C -0.686 174.911 175.800 -0.338 0.000 1.121 314 F CA -0.301 57.603 58.000 -0.159 0.000 1.112 314 F CB 1.137 40.075 39.000 -0.103 0.000 1.126 314 F HN 0.283 nan 8.300 nan 0.000 0.481 315 V N 7.063 126.482 119.914 -0.824 0.000 2.448 315 V HA 0.398 4.519 4.120 0.002 0.000 0.295 315 V C -0.621 174.792 176.094 -1.134 0.000 1.025 315 V CA -0.929 60.760 62.300 -1.018 0.000 0.859 315 V CB 1.436 32.708 31.823 -0.918 0.000 0.988 315 V HN 0.547 nan 8.190 nan 0.000 0.431 316 V N 5.284 124.518 119.914 -1.132 0.000 2.350 316 V HA 0.434 4.555 4.120 0.002 0.000 0.276 316 V C -0.551 174.901 176.094 -1.071 0.000 1.028 316 V CA -0.314 61.457 62.300 -0.882 0.000 0.860 316 V CB 1.034 32.535 31.823 -0.536 0.000 0.990 316 V HN 0.688 nan 8.190 nan 0.000 0.453 317 F N 3.918 123.178 119.950 -1.150 0.000 2.334 317 F HA 0.372 4.900 4.527 0.002 0.000 0.365 317 F C 0.679 175.997 175.800 -0.802 0.000 1.124 317 F CA -0.421 56.657 58.000 -1.536 0.000 1.166 317 F CB 0.534 37.836 39.000 -2.831 0.000 1.355 317 F HN 0.461 nan 8.300 nan 0.000 0.532 318 N N 2.222 120.862 118.700 -0.100 0.000 2.420 318 N HA 0.222 4.963 4.740 0.002 0.000 0.249 318 N C 0.602 176.411 175.510 0.498 0.000 1.033 318 N CA -0.261 52.905 53.050 0.194 0.000 0.944 318 N CB 1.439 40.032 38.487 0.176 0.000 1.113 318 N HN 0.641 nan 8.380 nan 0.000 0.502 319 G N 2.013 111.171 108.800 0.596 0.000 3.591 319 G HA2 0.394 4.355 3.960 0.002 0.000 0.282 319 G HA3 0.394 4.355 3.960 0.002 0.000 0.282 319 G C 0.561 175.680 174.900 0.366 0.000 1.238 319 G CA -0.005 45.501 45.100 0.677 0.000 0.993 319 G HN 0.778 nan 8.290 nan 0.000 0.542 320 A N -0.263 122.717 122.820 0.266 0.000 2.364 320 A HA 0.415 4.736 4.320 0.002 0.000 0.258 320 A C 1.923 179.587 177.584 0.133 0.000 1.131 320 A CA 0.736 52.868 52.037 0.158 0.000 0.800 320 A CB -0.069 18.996 19.000 0.109 0.000 1.086 320 A HN 0.201 nan 8.150 nan 0.000 0.508 321 T N 0.265 114.868 114.554 0.080 0.000 2.699 321 T HA -0.079 4.272 4.350 0.002 0.000 0.268 321 T C 0.782 175.510 174.700 0.048 0.000 1.036 321 T CA 2.101 64.234 62.100 0.055 0.000 1.147 321 T CB -0.346 68.542 68.868 0.032 0.000 0.862 321 T HN 0.671 nan 8.240 nan 0.000 0.446 322 T N 3.588 118.174 114.554 0.054 0.000 2.853 322 T HA 0.396 4.747 4.350 0.002 0.000 0.317 322 T C -2.551 172.206 174.700 0.094 0.000 1.059 322 T CA -1.288 60.841 62.100 0.048 0.000 0.954 322 T CB 1.463 70.352 68.868 0.035 0.000 0.994 322 T HN 0.052 nan 8.240 nan 0.000 0.479 323 P HA 0.284 nan 4.420 nan 0.000 0.269 323 P C -0.039 177.411 177.300 0.250 0.000 1.215 323 P CA -0.205 63.042 63.100 0.245 0.000 0.780 323 P CB 0.567 32.410 31.700 0.238 0.000 0.898 324 T N -0.688 114.062 114.554 0.327 0.000 2.841 324 T HA 0.693 5.044 4.350 0.002 0.000 0.296 324 T C -0.978 173.865 174.700 0.238 0.000 1.166 324 T CA -0.894 61.369 62.100 0.272 0.000 1.007 324 T CB 0.763 69.757 68.868 0.209 0.000 1.253 324 T HN 0.133 nan 8.240 nan 0.000 0.511 325 L N 0.625 121.887 121.223 0.066 0.000 2.346 325 L HA 0.766 5.107 4.340 0.002 0.000 0.276 325 L C 0.375 176.974 176.870 -0.452 0.000 1.006 325 L CA -0.875 53.751 54.840 -0.357 0.000 0.817 325 L CB 2.032 43.773 42.059 -0.529 0.000 1.272 325 L HN 1.082 nan 8.230 nan 0.000 0.421 326 G N 1.963 110.257 108.800 -0.844 0.000 2.452 326 G HA2 0.716 4.677 3.960 0.002 0.000 0.324 326 G HA3 0.716 4.677 3.960 0.002 0.000 0.324 326 G C -1.568 172.722 174.900 -1.016 0.000 1.214 326 G CA -0.250 44.227 45.100 -1.039 0.000 0.947 326 G HN 0.271 nan 8.290 nan 0.000 0.478 327 F N 0.624 120.202 119.950 -0.620 0.000 2.547 327 F HA 0.728 5.257 4.527 0.002 0.000 0.316 327 F C 0.390 175.977 175.800 -0.356 0.000 1.121 327 F CA -0.710 57.022 58.000 -0.446 0.000 0.911 327 F CB 2.752 41.527 39.000 -0.375 0.000 1.179 327 F HN 0.693 nan 8.300 nan 0.000 0.443 328 A N 1.575 124.339 122.820 -0.093 0.000 2.435 328 A HA 0.780 5.101 4.320 0.002 0.000 0.304 328 A C -0.560 177.031 177.584 0.012 0.000 1.064 328 A CA -0.705 51.273 52.037 -0.099 0.000 0.727 328 A CB 1.197 20.026 19.000 -0.285 0.000 1.284 328 A HN 0.621 nan 8.150 nan 0.000 0.415 329 S N 0.544 116.242 115.700 -0.004 0.000 2.589 329 S HA 0.466 4.937 4.470 0.002 0.000 0.265 329 S C 0.259 174.900 174.600 0.068 0.000 1.342 329 S CA -0.039 58.168 58.200 0.013 0.000 1.005 329 S CB 0.427 63.609 63.200 -0.029 0.000 0.909 329 S HN 0.798 nan 8.310 nan 0.000 0.555 330 K N 0.000 120.437 120.400 0.061 0.000 2.780 330 K HA 0.000 4.321 4.320 0.002 0.000 0.191 330 K CA 0.000 56.328 56.287 0.069 0.000 0.838 330 K CB 0.000 32.570 32.500 0.117 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543