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 2v00_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 0.000 174.684 174.600 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 0.064 0.000 0.593 2 T N -1.662 112.983 114.554 0.153 0.000 2.841 2 T HA 0.936 5.594 4.350 0.514 0.000 0.296 2 T C -0.032 174.845 174.700 0.295 0.000 1.166 2 T CA -0.421 61.847 62.100 0.280 0.000 1.007 2 T CB 1.262 70.251 68.868 0.203 0.000 1.253 2 T HN 1.942 nan 8.240 nan 0.000 0.511 3 G N -0.577 108.506 108.800 0.471 0.000 2.696 3 G HA2 0.628 4.896 3.960 0.514 0.000 0.295 3 G HA3 0.628 4.896 3.960 0.514 0.000 0.295 3 G C -1.480 173.764 174.900 0.572 0.000 1.398 3 G CA -0.705 44.652 45.100 0.428 0.000 0.920 3 G HN 0.976 nan 8.290 nan 0.000 0.492 4 S N -0.836 115.120 115.700 0.427 0.000 2.572 4 S HA 0.822 5.601 4.470 0.514 0.000 0.274 4 S C -0.585 174.181 174.600 0.276 0.000 1.150 4 S CA 0.146 58.588 58.200 0.403 0.000 0.944 4 S CB 1.224 64.667 63.200 0.406 0.000 1.071 4 S HN 1.943 nan 8.310 nan 0.000 0.479 5 A N 3.111 126.085 122.820 0.257 0.000 2.515 5 A HA 0.796 5.425 4.320 0.514 0.000 0.298 5 A C -0.305 177.338 177.584 0.098 0.000 1.059 5 A CA -0.683 51.442 52.037 0.148 0.000 0.698 5 A CB 1.607 20.673 19.000 0.111 0.000 1.289 5 A HN 0.657 nan 8.150 nan 0.000 0.404 6 T N 1.565 116.147 114.554 0.047 0.000 2.869 6 T HA 0.507 5.165 4.350 0.514 0.000 0.295 6 T C 0.183 174.880 174.700 -0.005 0.000 0.987 6 T CA 0.339 62.453 62.100 0.024 0.000 1.109 6 T CB 0.928 69.810 68.868 0.022 0.000 0.932 6 T HN 0.714 nan 8.240 nan 0.000 0.518 7 T N 2.480 117.038 114.554 0.006 0.000 2.823 7 T HA 0.570 5.229 4.350 0.514 0.000 0.279 7 T C -0.704 174.063 174.700 0.111 0.000 0.998 7 T CA -0.484 61.638 62.100 0.037 0.000 0.994 7 T CB 0.819 69.737 68.868 0.083 0.000 0.960 7 T HN 0.559 nan 8.240 nan 0.000 0.448 8 T N 7.030 121.656 114.554 0.120 0.000 2.848 8 T HA 0.537 5.195 4.350 0.514 0.000 0.285 8 T C -2.754 171.945 174.700 -0.002 0.000 0.995 8 T CA -1.164 60.979 62.100 0.071 0.000 0.970 8 T CB 1.749 70.618 68.868 0.002 0.000 0.976 8 T HN 0.384 nan 8.240 nan 0.000 0.441 9 P HA 0.162 nan 4.420 nan 0.000 0.266 9 P C 1.098 178.256 177.300 -0.238 0.000 1.195 9 P CA -0.313 62.515 63.100 -0.453 0.000 0.768 9 P CB 0.299 31.758 31.700 -0.403 0.000 0.838 10 I N -0.460 119.976 120.570 -0.223 0.000 2.928 10 I HA 0.035 4.514 4.170 0.514 0.000 0.266 10 I C 0.113 176.166 176.117 -0.106 0.000 1.234 10 I CA 0.774 62.001 61.300 -0.121 0.000 1.483 10 I CB -0.446 37.507 38.000 -0.078 0.000 1.097 10 I HN 0.216 nan 8.210 nan 0.000 0.455 11 D N -0.417 119.904 120.400 -0.131 0.000 2.768 11 D HA 0.101 5.050 4.640 0.514 0.000 0.327 11 D C 0.518 176.729 176.300 -0.149 0.000 1.302 11 D CA 0.009 53.942 54.000 -0.112 0.000 0.897 11 D CB 0.584 41.341 40.800 -0.071 0.000 1.420 11 D HN -0.068 nan 8.370 nan 0.000 0.494 12 S N -1.077 114.528 115.700 -0.158 0.000 2.555 12 S HA 0.023 4.802 4.470 0.514 0.000 0.230 12 S C 1.368 175.792 174.600 -0.293 0.000 0.978 12 S CA 0.283 58.326 58.200 -0.261 0.000 0.934 12 S CB -0.568 62.492 63.200 -0.235 0.000 0.766 12 S HN 0.478 nan 8.310 nan 0.000 0.533 13 L N 0.657 121.797 121.223 -0.138 0.000 2.693 13 L HA 0.277 4.925 4.340 0.514 0.000 0.235 13 L C -0.417 176.428 176.870 -0.042 0.000 1.127 13 L CA -0.138 54.647 54.840 -0.093 0.000 0.914 13 L CB -0.287 41.774 42.059 0.004 0.000 1.193 13 L HN 0.070 nan 8.230 nan 0.000 0.502 14 D N 0.279 120.643 120.400 -0.061 0.000 2.723 14 D HA -0.210 4.738 4.640 0.514 0.000 0.236 14 D C 0.679 177.008 176.300 0.049 0.000 1.138 14 D CA 0.715 54.635 54.000 -0.132 0.000 0.676 14 D CB -0.897 39.904 40.800 0.001 0.000 1.069 14 D HN 0.290 nan 8.370 nan 0.000 0.430 15 D N -0.668 119.771 120.400 0.066 0.000 2.264 15 D HA 0.108 5.056 4.640 0.514 0.000 0.208 15 D C 1.071 177.429 176.300 0.097 0.000 0.966 15 D CA 1.711 55.808 54.000 0.161 0.000 0.864 15 D CB 0.339 41.206 40.800 0.111 0.000 0.933 15 D HN 0.594 nan 8.370 nan 0.000 0.499 16 A N -1.047 121.752 122.820 -0.035 0.000 2.544 16 A HA 0.543 5.171 4.320 0.514 0.000 0.291 16 A C -1.967 175.515 177.584 -0.171 0.000 1.055 16 A CA -0.759 51.304 52.037 0.044 0.000 0.651 16 A CB 0.556 19.602 19.000 0.076 0.000 1.296 16 A HN 0.016 nan 8.150 nan 0.000 0.431 17 Y N -0.203 120.138 120.300 0.068 0.000 2.425 17 Y HA 0.665 5.348 4.550 0.222 0.000 0.344 17 Y C 0.284 176.186 175.900 0.004 0.000 0.969 17 Y CA -0.649 57.476 58.100 0.041 0.000 1.052 17 Y CB 1.998 40.500 38.460 0.070 0.000 1.215 17 Y HN 0.753 nan 8.280 nan 0.000 0.451 18 I N -0.537 120.082 120.570 0.082 0.000 2.603 18 I HA 0.855 5.334 4.170 0.514 0.000 0.300 18 I C -0.934 175.123 176.117 -0.101 0.000 1.017 18 I CA -0.692 60.596 61.300 -0.020 0.000 1.098 18 I CB 2.343 40.321 38.000 -0.037 0.000 1.279 18 I HN 0.449 nan 8.210 nan 0.000 0.437 19 T N 4.709 119.118 114.554 -0.243 0.000 2.879 19 T HA 0.455 5.114 4.350 0.514 0.000 0.290 19 T C -2.776 171.780 174.700 -0.240 0.000 0.993 19 T CA -1.122 60.744 62.100 -0.389 0.000 0.975 19 T CB 1.867 70.063 68.868 -1.121 0.000 0.981 19 T HN 0.507 nan 8.240 nan 0.000 0.439 20 P HA 0.396 nan 4.420 nan 0.000 0.276 20 P C -1.038 176.222 177.300 -0.067 0.000 1.230 20 P CA -0.347 62.704 63.100 -0.082 0.000 0.776 20 P CB 0.883 32.551 31.700 -0.053 0.000 0.888 21 V N 3.825 123.700 119.914 -0.065 0.000 2.638 21 V HA 0.234 4.662 4.120 0.514 0.000 0.306 21 V C -0.166 175.871 176.094 -0.094 0.000 1.052 21 V CA -0.663 61.580 62.300 -0.094 0.000 0.885 21 V CB 1.949 33.693 31.823 -0.132 0.000 0.999 21 V HN 0.385 nan 8.190 nan 0.000 0.424 22 Q N 3.854 123.601 119.800 -0.088 0.000 2.274 22 Q HA 0.664 5.313 4.340 0.514 0.000 0.256 22 Q C -0.845 175.105 176.000 -0.083 0.000 0.927 22 Q CA 0.238 56.005 55.803 -0.060 0.000 0.939 22 Q CB 1.497 30.218 28.738 -0.029 0.000 1.201 22 Q HN 0.649 nan 8.270 nan 0.000 0.426 23 I N 2.032 122.556 120.570 -0.076 0.000 2.436 23 I HA 0.737 5.215 4.170 0.514 0.000 0.289 23 I C 0.518 176.638 176.117 0.006 0.000 1.010 23 I CA -0.629 60.600 61.300 -0.118 0.000 1.098 23 I CB 1.637 39.450 38.000 -0.313 0.000 1.266 23 I HN 0.707 nan 8.210 nan 0.000 0.434 24 G N 4.337 113.154 108.800 0.029 0.000 2.728 24 G HA2 -0.131 4.138 3.960 0.514 0.000 0.294 24 G HA3 -0.131 4.138 3.960 0.514 0.000 0.294 24 G C -0.602 174.337 174.900 0.064 0.000 1.342 24 G CA -0.797 44.365 45.100 0.103 0.000 0.866 24 G HN 0.598 nan 8.290 nan 0.000 0.534 25 T N 3.256 117.847 114.554 0.062 0.000 2.949 25 T HA 0.653 5.312 4.350 0.514 0.000 0.300 25 T C -2.313 172.405 174.700 0.030 0.000 0.988 25 T CA -0.430 61.693 62.100 0.039 0.000 0.993 25 T CB 2.556 71.444 68.868 0.034 0.000 0.984 25 T HN 0.674 nan 8.240 nan 0.000 0.442 26 P HA 0.295 nan 4.420 nan 0.000 0.271 26 P C -0.314 177.005 177.300 0.032 0.000 1.233 26 P CA -0.506 62.608 63.100 0.023 0.000 0.789 26 P CB 0.454 32.164 31.700 0.016 0.000 0.951 27 A N 1.856 124.691 122.820 0.026 0.000 2.540 27 A HA 0.055 4.683 4.320 0.514 0.000 0.239 27 A C 0.226 177.830 177.584 0.034 0.000 1.061 27 A CA 0.215 52.268 52.037 0.026 0.000 0.758 27 A CB -0.584 18.424 19.000 0.013 0.000 0.991 27 A HN 0.517 nan 8.150 nan 0.000 0.502 28 Q N 1.326 121.155 119.800 0.050 0.000 2.341 28 Q HA 0.382 5.031 4.340 0.514 0.000 0.268 28 Q C -0.914 175.102 176.000 0.027 0.000 1.013 28 Q CA -0.300 55.539 55.803 0.060 0.000 0.798 28 Q CB 1.863 30.683 28.738 0.137 0.000 1.253 28 Q HN 0.700 nan 8.270 nan 0.000 0.457 29 T N 3.533 118.093 114.554 0.011 0.000 2.744 29 T HA 0.467 5.125 4.350 0.514 0.000 0.291 29 T C -0.614 174.077 174.700 -0.015 0.000 0.957 29 T CA -0.371 61.722 62.100 -0.013 0.000 1.002 29 T CB 0.308 69.167 68.868 -0.014 0.000 0.919 29 T HN 0.208 nan 8.240 nan 0.000 0.468 30 L N 3.812 125.015 121.223 -0.035 0.000 2.354 30 L HA 0.443 5.091 4.340 0.514 0.000 0.269 30 L C 0.150 176.986 176.870 -0.057 0.000 1.005 30 L CA -0.526 54.291 54.840 -0.038 0.000 0.819 30 L CB 1.727 43.762 42.059 -0.039 0.000 1.311 30 L HN 0.573 nan 8.230 nan 0.000 0.423 31 N N 2.990 121.655 118.700 -0.058 0.000 2.462 31 N HA 0.554 5.603 4.740 0.514 0.000 0.242 31 N C -1.213 174.255 175.510 -0.070 0.000 1.010 31 N CA -0.412 52.599 53.050 -0.066 0.000 0.939 31 N CB 0.794 39.245 38.487 -0.061 0.000 1.127 31 N HN 0.329 nan 8.380 nan 0.000 0.509 32 L N 0.739 121.927 121.223 -0.058 0.000 2.334 32 L HA 0.400 5.049 4.340 0.514 0.000 0.272 32 L C -0.028 176.855 176.870 0.022 0.000 1.020 32 L CA -0.968 53.844 54.840 -0.047 0.000 0.812 32 L CB 1.359 43.397 42.059 -0.035 0.000 1.264 32 L HN 0.424 nan 8.230 nan 0.000 0.439 33 D N 1.757 122.160 120.400 0.004 0.000 2.411 33 D HA 0.169 5.118 4.640 0.514 0.000 0.225 33 D C -0.671 175.715 176.300 0.144 0.000 1.156 33 D CA -0.328 53.712 54.000 0.067 0.000 0.874 33 D CB 0.339 41.157 40.800 0.031 0.000 1.034 33 D HN 0.005 nan 8.370 nan 0.000 0.502 34 F N 2.587 122.416 119.950 -0.202 0.000 2.502 34 F HA 0.153 4.985 4.527 0.509 0.000 0.371 34 F C 0.949 176.631 175.800 -0.197 0.000 1.083 34 F CA -0.531 57.255 58.000 -0.356 0.000 1.174 34 F CB 0.404 38.898 39.000 -0.843 0.000 1.096 34 F HN 0.236 nan 8.300 nan 0.000 0.545 35 D N 2.262 122.642 120.400 -0.033 0.000 2.454 35 D HA 0.115 5.064 4.640 0.514 0.000 0.247 35 D C 0.904 177.241 176.300 0.063 0.000 1.129 35 D CA -0.301 53.731 54.000 0.053 0.000 0.877 35 D CB 0.908 41.759 40.800 0.084 0.000 1.082 35 D HN 0.529 nan 8.370 nan 0.000 0.537 36 T N -0.123 114.475 114.554 0.072 0.000 3.160 36 T HA 0.116 4.774 4.350 0.514 0.000 0.257 36 T C 1.425 176.366 174.700 0.401 0.000 1.147 36 T CA 0.359 62.547 62.100 0.146 0.000 1.064 36 T CB 0.122 68.928 68.868 -0.103 0.000 0.949 36 T HN 0.294 nan 8.240 nan 0.000 0.526 37 G N 0.653 109.658 108.800 0.342 0.000 3.337 37 G HA2 0.461 4.730 3.960 0.514 0.000 0.246 37 G HA3 0.461 4.730 3.960 0.514 0.000 0.246 37 G C 0.240 175.450 174.900 0.516 0.000 1.131 37 G CA 0.106 45.458 45.100 0.420 0.000 0.773 37 G HN 0.785 nan 8.290 nan 0.000 0.544 38 S N -1.871 114.079 115.700 0.417 0.000 2.688 38 S HA 0.657 5.435 4.470 0.514 0.000 0.275 38 S C -0.246 174.513 174.600 0.264 0.000 1.175 38 S CA -0.289 58.150 58.200 0.397 0.000 0.818 38 S CB 1.745 65.255 63.200 0.518 0.000 1.157 38 S HN -0.012 nan 8.310 nan 0.000 0.482 39 S N 0.091 115.918 115.700 0.211 0.000 3.031 39 S HA 0.394 5.172 4.470 0.514 0.000 0.253 39 S C -1.545 173.102 174.600 0.079 0.000 0.996 39 S CA -0.435 57.841 58.200 0.127 0.000 1.098 39 S CB -0.049 63.223 63.200 0.120 0.000 1.042 39 S HN 0.688 nan 8.310 nan 0.000 0.593 40 D N 1.621 122.081 120.400 0.099 0.000 2.278 40 D HA 0.386 5.335 4.640 0.514 0.000 0.245 40 D C -0.899 175.384 176.300 -0.028 0.000 1.052 40 D CA -0.313 53.705 54.000 0.030 0.000 0.834 40 D CB 1.489 42.331 40.800 0.070 0.000 1.194 40 D HN 0.113 nan 8.370 nan 0.000 0.481 41 L N 4.800 125.944 121.223 -0.132 0.000 2.270 41 L HA 0.458 5.106 4.340 0.514 0.000 0.286 41 L C -1.050 175.678 176.870 -0.236 0.000 1.059 41 L CA -0.568 54.147 54.840 -0.209 0.000 0.839 41 L CB 0.067 41.999 42.059 -0.211 0.000 1.221 41 L HN 0.478 nan 8.230 nan 0.000 0.431 42 W N 6.045 127.118 121.300 -0.378 0.000 2.864 42 W HA 0.715 5.684 4.660 0.516 0.000 0.343 42 W C -1.799 174.588 176.519 -0.220 0.000 1.109 42 W CA -1.042 56.010 57.345 -0.488 0.000 1.192 42 W CB 1.173 30.083 29.460 -0.916 0.000 1.426 42 W HN 0.261 nan 8.180 nan 0.000 0.529 43 V N -0.112 119.939 119.914 0.229 0.000 2.876 43 V HA 0.551 4.979 4.120 0.514 0.000 0.312 43 V C -0.672 175.698 176.094 0.459 0.000 1.085 43 V CA -1.274 61.133 62.300 0.178 0.000 0.945 43 V CB 1.654 33.523 31.823 0.076 0.000 1.017 43 V HN 0.522 nan 8.190 nan 0.000 0.428 44 F N 3.036 123.164 119.950 0.296 0.000 2.602 44 F HA 0.497 5.330 4.527 0.510 0.000 0.367 44 F C 1.220 177.167 175.800 0.245 0.000 1.126 44 F CA 1.793 59.971 58.000 0.297 0.000 1.321 44 F CB 0.944 40.064 39.000 0.200 0.000 1.094 44 F HN 1.023 nan 8.300 nan 0.000 0.594 45 S N -0.436 115.486 115.700 0.369 0.000 2.671 45 S HA 0.342 5.120 4.470 0.514 0.000 0.277 45 S C 0.495 175.189 174.600 0.157 0.000 1.165 45 S CA -0.225 58.124 58.200 0.248 0.000 0.822 45 S CB 1.134 64.480 63.200 0.243 0.000 1.150 45 S HN 0.596 nan 8.310 nan 0.000 0.479 46 S N 0.038 115.771 115.700 0.055 0.000 2.465 46 S HA -0.111 4.668 4.470 0.514 0.000 0.241 46 S C 0.918 175.547 174.600 0.049 0.000 1.000 46 S CA 1.309 59.525 58.200 0.027 0.000 0.964 46 S CB -0.785 62.386 63.200 -0.047 0.000 0.763 46 S HN 0.784 nan 8.310 nan 0.000 0.512 47 E N 0.930 121.174 120.200 0.074 0.000 2.474 47 E HA 0.084 4.742 4.350 0.514 0.000 0.194 47 E C -0.197 176.446 176.600 0.072 0.000 1.041 47 E CA 0.088 56.535 56.400 0.078 0.000 0.874 47 E CB 0.108 29.875 29.700 0.112 0.000 0.914 47 E HN 0.416 nan 8.360 nan 0.000 0.498 48 T N 2.246 116.859 114.554 0.097 0.000 2.888 48 T HA 0.028 4.687 4.350 0.514 0.000 0.301 48 T C 0.239 174.985 174.700 0.076 0.000 1.001 48 T CA -0.021 62.126 62.100 0.078 0.000 1.147 48 T CB 0.920 69.868 68.868 0.134 0.000 0.931 48 T HN -0.027 nan 8.240 nan 0.000 0.541 49 T N 3.686 118.264 114.554 0.040 0.000 2.765 49 T HA 0.056 4.714 4.350 0.514 0.000 0.275 49 T C 1.702 176.448 174.700 0.076 0.000 1.007 49 T CA 0.130 62.255 62.100 0.042 0.000 1.175 49 T CB 0.223 69.103 68.868 0.020 0.000 0.993 49 T HN 0.740 nan 8.240 nan 0.000 0.510 50 A N 4.038 126.897 122.820 0.066 0.000 1.917 50 A HA -0.153 4.475 4.320 0.514 0.000 0.219 50 A C 2.459 180.092 177.584 0.082 0.000 1.182 50 A CA 2.027 54.108 52.037 0.074 0.000 0.633 50 A CB -0.900 18.131 19.000 0.051 0.000 0.819 50 A HN 0.920 nan 8.150 nan 0.000 0.448 51 S N -0.516 115.225 115.700 0.068 0.000 2.547 51 S HA -0.056 4.722 4.470 0.514 0.000 0.235 51 S C 1.136 175.794 174.600 0.097 0.000 0.980 51 S CA 1.151 59.392 58.200 0.069 0.000 0.941 51 S CB -0.257 62.972 63.200 0.049 0.000 0.763 51 S HN 0.700 nan 8.310 nan 0.000 0.532 52 E N 0.484 120.760 120.200 0.127 0.000 2.481 52 E HA 0.209 4.867 4.350 0.514 0.000 0.198 52 E C -0.775 176.016 176.600 0.319 0.000 1.027 52 E CA -0.108 56.403 56.400 0.185 0.000 0.900 52 E CB 0.864 30.648 29.700 0.140 0.000 0.993 52 E HN 0.327 nan 8.360 nan 0.000 0.482 53 V N 1.838 121.909 119.914 0.261 0.000 2.398 53 V HA 0.225 4.653 4.120 0.514 0.000 0.286 53 V C -0.460 175.706 176.094 0.119 0.000 1.026 53 V CA -0.601 61.857 62.300 0.263 0.000 0.868 53 V CB 1.569 33.534 31.823 0.237 0.000 0.982 53 V HN -0.006 nan 8.190 nan 0.000 0.443 54 D N 3.276 123.705 120.400 0.049 0.000 2.714 54 D HA 0.471 5.419 4.640 0.514 0.000 0.264 54 D C 0.701 176.974 176.300 -0.044 0.000 1.231 54 D CA 0.591 54.600 54.000 0.015 0.000 0.802 54 D CB 0.533 41.358 40.800 0.043 0.000 1.319 54 D HN 0.801 nan 8.370 nan 0.000 0.528 55 G N 1.795 110.558 108.800 -0.062 0.000 2.195 55 G HA2 -0.268 4.000 3.960 0.514 0.000 0.224 55 G HA3 -0.268 4.000 3.960 0.514 0.000 0.224 55 G C 0.361 175.182 174.900 -0.131 0.000 0.990 55 G CA -0.171 44.883 45.100 -0.076 0.000 0.639 55 G HN 0.448 nan 8.290 nan 0.000 0.514 56 Q N 1.225 120.879 119.800 -0.243 0.000 2.421 56 Q HA 0.564 5.212 4.340 0.514 0.000 0.255 56 Q C 0.580 176.475 176.000 -0.175 0.000 1.013 56 Q CA 0.638 56.235 55.803 -0.345 0.000 0.895 56 Q CB 0.575 28.772 28.738 -0.901 0.000 1.271 56 Q HN 0.207 nan 8.270 nan 0.000 0.460 57 T N 2.451 116.936 114.554 -0.115 0.000 2.832 57 T HA 0.480 5.138 4.350 0.514 0.000 0.296 57 T C 0.121 174.848 174.700 0.045 0.000 0.968 57 T CA -0.443 61.641 62.100 -0.026 0.000 1.107 57 T CB -0.051 68.806 68.868 -0.018 0.000 0.916 57 T HN 0.485 nan 8.240 nan 0.000 0.517 58 I N 0.750 121.374 120.570 0.089 0.000 2.525 58 I HA 0.617 5.095 4.170 0.514 0.000 0.301 58 I C -0.740 175.483 176.117 0.178 0.000 0.992 58 I CA -1.419 59.985 61.300 0.173 0.000 1.162 58 I CB 1.209 39.306 38.000 0.161 0.000 1.332 58 I HN 0.449 nan 8.210 nan 0.000 0.458 59 Y N 4.150 124.490 120.300 0.067 0.000 2.336 59 Y HA 0.429 5.288 4.550 0.516 0.000 0.335 59 Y C -0.431 175.462 175.900 -0.011 0.000 1.046 59 Y CA -0.356 57.753 58.100 0.014 0.000 1.198 59 Y CB 1.116 39.581 38.460 0.009 0.000 1.182 59 Y HN 0.651 nan 8.280 nan 0.000 0.502 60 T N 10.226 124.532 114.554 -0.413 0.000 2.947 60 T HA 0.198 4.857 4.350 0.514 0.000 0.337 60 T C -1.892 172.345 174.700 -0.773 0.000 1.139 60 T CA -1.244 60.571 62.100 -0.476 0.000 0.992 60 T CB 1.029 69.771 68.868 -0.210 0.000 1.043 60 T HN 0.534 nan 8.240 nan 0.000 0.498 61 P HA -0.134 nan 4.420 nan 0.000 0.218 61 P C 1.751 178.774 177.300 -0.463 0.000 1.149 61 P CA 0.907 63.390 63.100 -1.027 0.000 0.817 61 P CB 0.063 30.892 31.700 -1.451 0.000 0.785 62 S N -0.624 114.880 115.700 -0.326 0.000 2.469 62 S HA -0.078 4.701 4.470 0.514 0.000 0.238 62 S C 1.702 176.232 174.600 -0.116 0.000 0.998 62 S CA 0.823 58.931 58.200 -0.153 0.000 0.957 62 S CB -0.758 62.383 63.200 -0.098 0.000 0.764 62 S HN 0.065 nan 8.310 nan 0.000 0.514 63 K N 1.279 121.590 120.400 -0.148 0.000 2.404 63 K HA 0.271 4.900 4.320 0.514 0.000 0.194 63 K C 0.386 176.951 176.600 -0.058 0.000 1.023 63 K CA 0.093 56.328 56.287 -0.087 0.000 1.094 63 K CB 0.413 32.864 32.500 -0.081 0.000 0.841 63 K HN 0.389 nan 8.250 nan 0.000 0.523 64 S N 1.279 116.937 115.700 -0.071 0.000 2.438 64 S HA 0.114 4.892 4.470 0.514 0.000 0.316 64 S C 1.119 175.725 174.600 0.011 0.000 1.084 64 S CA -0.497 57.702 58.200 -0.002 0.000 1.107 64 S CB 1.019 64.254 63.200 0.059 0.000 0.981 64 S HN 0.337 nan 8.310 nan 0.000 0.466 65 T N 1.181 115.747 114.554 0.020 0.000 3.072 65 T HA -0.072 4.587 4.350 0.514 0.000 0.266 65 T C 1.387 176.110 174.700 0.038 0.000 1.127 65 T CA 1.320 63.434 62.100 0.024 0.000 1.107 65 T CB -0.632 68.247 68.868 0.020 0.000 0.910 65 T HN 0.688 nan 8.240 nan 0.000 0.513 66 T N -1.071 113.513 114.554 0.051 0.000 3.040 66 T HA 0.618 5.277 4.350 0.514 0.000 0.250 66 T C 0.852 175.606 174.700 0.090 0.000 1.058 66 T CA -0.060 62.076 62.100 0.061 0.000 0.988 66 T CB -0.052 68.848 68.868 0.054 0.000 0.993 66 T HN 0.543 nan 8.240 nan 0.000 0.519 67 A N 1.801 124.685 122.820 0.107 0.000 2.440 67 A HA 0.568 5.197 4.320 0.514 0.000 0.251 67 A C 0.009 177.713 177.584 0.199 0.000 1.089 67 A CA -0.307 51.832 52.037 0.170 0.000 0.779 67 A CB 0.193 19.255 19.000 0.103 0.000 1.022 67 A HN 0.484 nan 8.150 nan 0.000 0.492 68 K N 1.844 122.405 120.400 0.268 0.000 2.507 68 K HA 0.373 5.002 4.320 0.514 0.000 0.251 68 K C -1.225 175.502 176.600 0.212 0.000 0.943 68 K CA -0.774 55.638 56.287 0.208 0.000 0.794 68 K CB 2.144 34.711 32.500 0.111 0.000 1.188 68 K HN 0.581 nan 8.250 nan 0.000 0.428 69 L N 3.623 124.907 121.223 0.102 0.000 2.499 69 L HA 0.092 4.741 4.340 0.514 0.000 0.273 69 L C -0.729 176.044 176.870 -0.163 0.000 1.195 69 L CA -0.096 54.570 54.840 -0.290 0.000 0.882 69 L CB 0.242 42.155 42.059 -0.245 0.000 1.133 69 L HN 0.530 nan 8.230 nan 0.000 0.483 70 L N 5.250 126.350 121.223 -0.205 0.000 2.295 70 L HA 0.286 4.935 4.340 0.514 0.000 0.288 70 L C 0.338 177.155 176.870 -0.090 0.000 1.079 70 L CA 0.576 55.361 54.840 -0.092 0.000 0.830 70 L CB 0.514 42.541 42.059 -0.055 0.000 1.200 70 L HN 0.769 nan 8.230 nan 0.000 0.438 71 S N 4.073 119.738 115.700 -0.059 0.000 2.546 71 S HA 0.375 5.153 4.470 0.514 0.000 0.290 71 S C 1.373 175.950 174.600 -0.038 0.000 1.262 71 S CA 0.698 58.869 58.200 -0.049 0.000 1.083 71 S CB -0.256 62.926 63.200 -0.030 0.000 0.859 71 S HN 1.357 nan 8.310 nan 0.000 0.495 72 G N 3.032 111.808 108.800 -0.040 0.000 2.184 72 G HA2 -0.179 4.089 3.960 0.514 0.000 0.264 72 G HA3 -0.179 4.089 3.960 0.514 0.000 0.264 72 G C 0.208 175.095 174.900 -0.021 0.000 0.975 72 G CA 0.169 45.252 45.100 -0.028 0.000 0.642 72 G HN 1.426 nan 8.290 nan 0.000 0.536 73 A N 0.393 123.201 122.820 -0.020 0.000 2.301 73 A HA 0.852 5.480 4.320 0.514 0.000 0.298 73 A C 0.577 178.184 177.584 0.038 0.000 1.185 73 A CA 1.022 53.066 52.037 0.011 0.000 0.830 73 A CB 0.764 19.773 19.000 0.015 0.000 1.112 73 A HN 1.719 nan 8.150 nan 0.000 0.508 74 T N -0.386 114.204 114.554 0.060 0.000 2.887 74 T HA 0.847 5.506 4.350 0.514 0.000 0.292 74 T C -0.691 174.106 174.700 0.161 0.000 1.087 74 T CA -0.707 61.432 62.100 0.065 0.000 1.009 74 T CB 1.615 70.450 68.868 -0.055 0.000 1.203 74 T HN 1.386 nan 8.240 nan 0.000 0.518 75 W N -0.447 120.815 121.300 -0.062 0.000 3.118 75 W HA 0.778 5.745 4.660 0.513 0.000 0.328 75 W C -1.798 174.653 176.519 -0.114 0.000 1.239 75 W CA -1.222 56.079 57.345 -0.073 0.000 1.176 75 W CB 1.032 30.460 29.460 -0.054 0.000 1.433 75 W HN 0.950 nan 8.180 nan 0.000 0.562 76 S N 2.481 118.156 115.700 -0.041 0.000 2.626 76 S HA 0.600 5.378 4.470 0.514 0.000 0.275 76 S C -1.837 172.726 174.600 -0.062 0.000 1.175 76 S CA -0.490 57.568 58.200 -0.237 0.000 0.982 76 S CB 0.983 64.049 63.200 -0.223 0.000 1.093 76 S HN 0.556 nan 8.310 nan 0.000 0.472 77 I N 3.314 123.824 120.570 -0.101 0.000 2.730 77 I HA 0.692 5.170 4.170 0.514 0.000 0.298 77 I C -1.019 174.955 176.117 -0.238 0.000 1.089 77 I CA -0.278 60.929 61.300 -0.155 0.000 1.041 77 I CB 2.258 40.150 38.000 -0.180 0.000 1.235 77 I HN 0.614 nan 8.210 nan 0.000 0.423 78 S N 5.354 120.906 115.700 -0.247 0.000 2.605 78 S HA 0.528 5.307 4.470 0.514 0.000 0.308 78 S C -1.057 173.455 174.600 -0.146 0.000 1.113 78 S CA -0.427 57.694 58.200 -0.131 0.000 1.049 78 S CB 0.955 64.131 63.200 -0.039 0.000 1.001 78 S HN 0.395 nan 8.310 nan 0.000 0.480 79 Y N 0.890 121.298 120.300 0.180 0.000 2.334 79 Y HA 0.440 5.306 4.550 0.526 0.000 0.325 79 Y C 1.881 177.852 175.900 0.117 0.000 1.308 79 Y CA -0.153 58.058 58.100 0.185 0.000 1.389 79 Y CB 0.287 38.894 38.460 0.246 0.000 1.328 79 Y HN 0.758 nan 8.280 nan 0.000 0.532 80 G N 0.092 109.063 108.800 0.284 0.000 2.462 80 G HA2 -0.274 3.994 3.960 0.514 0.000 0.220 80 G HA3 -0.274 3.994 3.960 0.514 0.000 0.220 80 G C 0.940 175.886 174.900 0.077 0.000 1.121 80 G CA 1.238 46.416 45.100 0.130 0.000 0.758 80 G HN 0.779 nan 8.290 nan 0.000 0.559 81 D N -0.818 119.648 120.400 0.110 0.000 2.340 81 D HA 0.218 5.167 4.640 0.514 0.000 0.220 81 D C 1.681 178.016 176.300 0.058 0.000 1.039 81 D CA 0.741 54.772 54.000 0.053 0.000 0.866 81 D CB -0.398 40.422 40.800 0.032 0.000 0.913 81 D HN 0.513 nan 8.370 nan 0.000 0.523 82 G N 0.304 109.163 108.800 0.099 0.000 2.195 82 G HA2 -0.284 3.984 3.960 0.514 0.000 0.246 82 G HA3 -0.284 3.984 3.960 0.514 0.000 0.246 82 G C 0.437 175.400 174.900 0.105 0.000 0.984 82 G CA 0.385 45.533 45.100 0.079 0.000 0.633 82 G HN 0.804 nan 8.290 nan 0.000 0.525 83 S N -0.052 115.740 115.700 0.154 0.000 2.614 83 S HA 0.795 5.573 4.470 0.514 0.000 0.265 83 S C 0.243 175.093 174.600 0.416 0.000 1.303 83 S CA 0.855 59.174 58.200 0.199 0.000 1.000 83 S CB 1.974 65.151 63.200 -0.038 0.000 0.935 83 S HN 2.103 nan 8.310 nan 0.000 0.551 84 S N -0.376 115.615 115.700 0.485 0.000 2.588 84 S HA 0.825 5.603 4.470 0.514 0.000 0.269 84 S C -0.975 173.710 174.600 0.142 0.000 1.157 84 S CA -0.395 57.972 58.200 0.278 0.000 0.824 84 S CB 1.111 64.349 63.200 0.063 0.000 1.126 84 S HN 1.905 nan 8.310 nan 0.000 0.464 85 S N -0.120 115.453 115.700 -0.211 0.000 2.567 85 S HA 0.918 5.696 4.470 0.514 0.000 0.270 85 S C -0.936 173.132 174.600 -0.887 0.000 1.152 85 S CA -0.291 57.547 58.200 -0.604 0.000 0.835 85 S CB 1.059 63.523 63.200 -1.226 0.000 1.115 85 S HN 2.230 nan 8.310 nan 0.000 0.459 86 S N -0.403 114.552 115.700 -1.242 0.000 2.565 86 S HA 1.007 5.786 4.470 0.514 0.000 0.269 86 S C -0.087 173.558 174.600 -1.592 0.000 1.153 86 S CA -0.297 56.878 58.200 -1.709 0.000 0.835 86 S CB 1.028 63.712 63.200 -0.859 0.000 1.122 86 S HN 2.310 nan 8.310 nan 0.000 0.462 87 G N 0.809 108.555 108.800 -1.758 0.000 2.435 87 G HA2 0.513 4.782 3.960 0.514 0.000 0.228 87 G HA3 0.513 4.782 3.960 0.514 0.000 0.228 87 G C -2.097 172.639 174.900 -0.274 0.000 1.198 87 G CA 0.059 44.767 45.100 -0.653 0.000 0.948 87 G HN 1.016 nan 8.290 nan 0.000 0.487 88 D N -1.247 119.259 120.400 0.176 0.000 2.592 88 D HA 0.692 5.640 4.640 0.514 0.000 0.259 88 D C -0.369 176.153 176.300 0.370 0.000 1.144 88 D CA -0.910 53.215 54.000 0.208 0.000 1.080 88 D CB 1.421 42.251 40.800 0.050 0.000 1.225 88 D HN 0.642 nan 8.370 nan 0.000 0.619 89 V N -0.305 119.669 119.914 0.100 0.000 2.638 89 V HA 0.398 4.826 4.120 0.514 0.000 0.306 89 V C -1.270 174.713 176.094 -0.185 0.000 1.052 89 V CA -0.803 61.540 62.300 0.072 0.000 0.885 89 V CB 1.178 33.043 31.823 0.069 0.000 0.999 89 V HN 0.499 nan 8.190 nan 0.000 0.424 90 Y N 1.122 121.495 120.300 0.122 0.000 2.549 90 Y HA 0.692 5.550 4.550 0.513 0.000 0.339 90 Y C 0.796 176.738 175.900 0.070 0.000 1.053 90 Y CA -0.789 57.381 58.100 0.117 0.000 1.105 90 Y CB 2.197 40.779 38.460 0.203 0.000 1.258 90 Y HN 0.711 nan 8.280 nan 0.000 0.478 91 T N -1.092 113.582 114.554 0.200 0.000 2.859 91 T HA 0.657 5.315 4.350 0.514 0.000 0.281 91 T C -1.051 173.737 174.700 0.146 0.000 1.005 91 T CA -0.533 61.642 62.100 0.124 0.000 1.025 91 T CB 1.958 70.867 68.868 0.069 0.000 0.977 91 T HN 0.554 nan 8.240 nan 0.000 0.458 92 D N 0.186 120.638 120.400 0.087 0.000 2.665 92 D HA 0.350 5.299 4.640 0.514 0.000 0.287 92 D C -0.952 175.367 176.300 0.031 0.000 1.266 92 D CA -0.406 53.640 54.000 0.078 0.000 0.830 92 D CB 2.181 43.043 40.800 0.103 0.000 1.356 92 D HN 0.568 nan 8.370 nan 0.000 0.437 93 T N 0.582 115.154 114.554 0.031 0.000 2.794 93 T HA 0.492 5.150 4.350 0.514 0.000 0.296 93 T C -0.186 174.514 174.700 0.000 0.000 0.949 93 T CA -0.246 61.867 62.100 0.021 0.000 1.101 93 T CB 0.670 69.554 68.868 0.027 0.000 0.905 93 T HN 0.120 nan 8.240 nan 0.000 0.516 94 V N 3.317 123.246 119.914 0.025 0.000 2.588 94 V HA 0.560 4.988 4.120 0.514 0.000 0.304 94 V C -0.255 175.885 176.094 0.077 0.000 1.042 94 V CA -0.749 61.549 62.300 -0.004 0.000 0.877 94 V CB 2.246 34.053 31.823 -0.025 0.000 0.996 94 V HN 0.943 nan 8.190 nan 0.000 0.425 95 S N 3.043 118.731 115.700 -0.019 0.000 2.526 95 S HA 0.768 5.547 4.470 0.514 0.000 0.293 95 S C -0.784 173.756 174.600 -0.099 0.000 1.092 95 S CA -0.642 57.569 58.200 0.018 0.000 0.980 95 S CB 2.124 65.341 63.200 0.028 0.000 1.048 95 S HN 0.446 nan 8.310 nan 0.000 0.483 96 V N 1.915 121.789 119.914 -0.067 0.000 2.409 96 V HA 0.619 5.047 4.120 0.514 0.000 0.290 96 V C 0.753 176.884 176.094 0.062 0.000 1.017 96 V CA -0.280 61.965 62.300 -0.090 0.000 0.841 96 V CB 0.755 32.396 31.823 -0.303 0.000 1.003 96 V HN 1.274 nan 8.190 nan 0.000 0.426 97 G N 3.613 112.458 108.800 0.076 0.000 2.356 97 G HA2 0.078 4.346 3.960 0.514 0.000 0.296 97 G HA3 0.078 4.346 3.960 0.514 0.000 0.296 97 G C 1.169 176.149 174.900 0.132 0.000 1.022 97 G CA 0.888 46.062 45.100 0.123 0.000 0.961 97 G HN 2.302 nan 8.290 nan 0.000 0.510 98 G N -2.282 106.575 108.800 0.094 0.000 2.194 98 G HA2 0.001 4.270 3.960 0.514 0.000 0.236 98 G HA3 0.001 4.270 3.960 0.514 0.000 0.236 98 G C 0.362 175.319 174.900 0.095 0.000 0.987 98 G CA 0.483 45.636 45.100 0.087 0.000 0.635 98 G HN 1.883 nan 8.290 nan 0.000 0.520 99 L N 2.468 123.763 121.223 0.120 0.000 2.272 99 L HA 0.817 5.465 4.340 0.514 0.000 0.289 99 L C -0.086 176.863 176.870 0.132 0.000 1.032 99 L CA -0.210 54.702 54.840 0.120 0.000 0.810 99 L CB 1.753 43.898 42.059 0.144 0.000 1.205 99 L HN 0.071 nan 8.230 nan 0.000 0.422 100 T N 4.547 119.143 114.554 0.070 0.000 2.807 100 T HA 0.622 5.280 4.350 0.514 0.000 0.279 100 T C -0.762 173.939 174.700 0.002 0.000 0.993 100 T CA -0.419 61.721 62.100 0.066 0.000 0.970 100 T CB 1.572 70.465 68.868 0.040 0.000 0.950 100 T HN 0.341 nan 8.240 nan 0.000 0.441 101 V N 3.993 123.928 119.914 0.034 0.000 2.409 101 V HA 0.501 4.930 4.120 0.514 0.000 0.291 101 V C 0.635 176.730 176.094 0.001 0.000 1.020 101 V CA -0.952 61.318 62.300 -0.051 0.000 0.848 101 V CB 1.690 33.419 31.823 -0.157 0.000 0.990 101 V HN 1.101 nan 8.190 nan 0.000 0.430 102 T N 0.753 115.298 114.554 -0.016 0.000 2.909 102 T HA 0.580 5.238 4.350 0.514 0.000 0.286 102 T C 1.051 175.748 174.700 -0.005 0.000 1.002 102 T CA 0.300 62.400 62.100 -0.000 0.000 1.074 102 T CB 1.435 70.303 68.868 0.001 0.000 0.984 102 T HN 1.836 nan 8.240 nan 0.000 0.495 103 G N 1.120 109.927 108.800 0.011 0.000 2.160 103 G HA2 -0.258 4.010 3.960 0.514 0.000 0.251 103 G HA3 -0.258 4.010 3.960 0.514 0.000 0.251 103 G C -0.051 174.853 174.900 0.005 0.000 1.008 103 G CA 0.303 45.410 45.100 0.012 0.000 0.724 103 G HN 1.106 nan 8.290 nan 0.000 0.514 104 Q N 0.533 120.337 119.800 0.008 0.000 2.337 104 Q HA 0.625 5.274 4.340 0.514 0.000 0.270 104 Q C 0.615 176.616 176.000 0.002 0.000 1.002 104 Q CA 0.595 56.401 55.803 0.005 0.000 0.888 104 Q CB 0.768 29.527 28.738 0.035 0.000 1.222 104 Q HN 1.273 nan 8.270 nan 0.000 0.400 105 A N 4.285 127.099 122.820 -0.010 0.000 2.444 105 A HA 0.431 5.059 4.320 0.514 0.000 0.273 105 A C -0.776 176.776 177.584 -0.052 0.000 1.136 105 A CA -0.469 51.559 52.037 -0.015 0.000 0.799 105 A CB 0.171 19.156 19.000 -0.025 0.000 1.081 105 A HN 0.553 nan 8.150 nan 0.000 0.509 106 V N 4.470 124.369 119.914 -0.025 0.000 2.334 106 V HA 0.206 4.635 4.120 0.514 0.000 0.281 106 V C -0.019 176.071 176.094 -0.006 0.000 1.016 106 V CA -0.450 61.801 62.300 -0.082 0.000 0.832 106 V CB 1.097 32.816 31.823 -0.175 0.000 0.999 106 V HN 0.956 nan 8.190 nan 0.000 0.439 107 E N 2.672 122.764 120.200 -0.181 0.000 2.089 107 E HA 0.303 4.961 4.350 0.514 0.000 0.284 107 E C -0.119 176.499 176.600 0.031 0.000 1.023 107 E CA -0.106 56.072 56.400 -0.369 0.000 0.819 107 E CB 1.384 30.273 29.700 -1.352 0.000 1.076 107 E HN 0.579 nan 8.360 nan 0.000 0.396 108 S N 2.661 118.642 115.700 0.468 0.000 2.452 108 S HA 0.427 5.205 4.470 0.514 0.000 0.284 108 S C -0.138 174.850 174.600 0.648 0.000 1.171 108 S CA -0.712 57.819 58.200 0.551 0.000 1.064 108 S CB 0.528 64.077 63.200 0.582 0.000 0.967 108 S HN 0.556 nan 8.310 nan 0.000 0.484 109 A N 4.972 128.112 122.820 0.534 0.000 2.409 109 A HA 0.382 5.010 4.320 0.514 0.000 0.267 109 A C 0.898 178.517 177.584 0.060 0.000 1.127 109 A CA -0.332 51.867 52.037 0.271 0.000 0.795 109 A CB 0.257 19.273 19.000 0.026 0.000 1.061 109 A HN 1.011 nan 8.150 nan 0.000 0.502 110 K N 0.995 121.341 120.400 -0.091 0.000 2.242 110 K HA 0.073 4.701 4.320 0.514 0.000 0.200 110 K C -0.093 176.424 176.600 -0.137 0.000 1.050 110 K CA 0.935 57.167 56.287 -0.090 0.000 0.981 110 K CB 0.190 32.623 32.500 -0.111 0.000 0.795 110 K HN 0.668 nan 8.250 nan 0.000 0.477 111 K N 1.118 121.370 120.400 -0.247 0.000 2.468 111 K HA 0.358 4.987 4.320 0.514 0.000 0.252 111 K C -1.198 175.216 176.600 -0.309 0.000 0.932 111 K CA -0.791 55.361 56.287 -0.226 0.000 0.794 111 K CB 2.891 35.261 32.500 -0.217 0.000 1.241 111 K HN -0.145 nan 8.250 nan 0.000 0.428 112 V N -1.306 118.494 119.914 -0.190 0.000 2.876 112 V HA 0.604 5.033 4.120 0.514 0.000 0.312 112 V C 0.077 176.228 176.094 0.095 0.000 1.085 112 V CA -0.914 61.308 62.300 -0.130 0.000 0.945 112 V CB 1.656 33.376 31.823 -0.172 0.000 1.017 112 V HN 0.896 nan 8.190 nan 0.000 0.428 113 S N 2.090 117.942 115.700 0.253 0.000 2.608 113 S HA 0.229 5.007 4.470 0.514 0.000 0.261 113 S C 1.477 176.209 174.600 0.220 0.000 1.314 113 S CA 0.224 58.547 58.200 0.206 0.000 0.992 113 S CB 1.067 64.381 63.200 0.190 0.000 0.935 113 S HN 2.017 nan 8.310 nan 0.000 0.564 114 S N 0.846 116.619 115.700 0.121 0.000 2.399 114 S HA -0.163 4.615 4.470 0.514 0.000 0.231 114 S C 2.023 176.680 174.600 0.096 0.000 1.022 114 S CA 1.137 59.402 58.200 0.108 0.000 0.983 114 S CB -1.407 61.829 63.200 0.060 0.000 0.803 114 S HN 1.105 nan 8.310 nan 0.000 0.480 115 S N 1.388 117.094 115.700 0.009 0.000 2.382 115 S HA -0.048 4.730 4.470 0.514 0.000 0.228 115 S C 1.528 176.102 174.600 -0.043 0.000 1.027 115 S CA 0.859 59.008 58.200 -0.087 0.000 0.991 115 S CB -0.984 62.077 63.200 -0.232 0.000 0.823 115 S HN 0.457 nan 8.310 nan 0.000 0.469 116 F N 2.644 122.742 119.950 0.246 0.000 2.084 116 F HA 0.019 4.853 4.527 0.511 0.000 0.296 116 F C 3.030 179.088 175.800 0.431 0.000 1.111 116 F CA 1.374 59.613 58.000 0.400 0.000 1.224 116 F CB -1.558 37.768 39.000 0.543 0.000 0.991 116 F HN 0.158 nan 8.300 nan 0.000 0.471 117 T N -0.358 114.531 114.554 0.557 0.000 2.699 117 T HA -0.249 4.410 4.350 0.514 0.000 0.268 117 T C 1.642 176.463 174.700 0.201 0.000 1.036 117 T CA 1.877 64.207 62.100 0.382 0.000 1.147 117 T CB -0.452 68.579 68.868 0.273 0.000 0.862 117 T HN 0.329 nan 8.240 nan 0.000 0.446 118 E N 0.602 120.893 120.200 0.151 0.000 2.418 118 E HA -0.031 4.628 4.350 0.514 0.000 0.197 118 E C 0.297 176.929 176.600 0.054 0.000 1.026 118 E CA 0.252 56.698 56.400 0.077 0.000 0.862 118 E CB 0.131 29.859 29.700 0.047 0.000 0.799 118 E HN 0.289 nan 8.360 nan 0.000 0.518 119 D N -0.152 120.298 120.400 0.084 0.000 2.472 119 D HA 0.035 4.983 4.640 0.514 0.000 0.234 119 D C 0.624 176.933 176.300 0.015 0.000 1.088 119 D CA -0.322 53.709 54.000 0.052 0.000 0.882 119 D CB 0.918 41.763 40.800 0.075 0.000 1.037 119 D HN -0.086 nan 8.370 nan 0.000 0.520 120 S N 1.326 117.008 115.700 -0.030 0.000 2.555 120 S HA -0.134 4.644 4.470 0.514 0.000 0.230 120 S C 1.603 176.146 174.600 -0.094 0.000 0.978 120 S CA 1.033 59.181 58.200 -0.087 0.000 0.934 120 S CB -0.436 62.724 63.200 -0.066 0.000 0.766 120 S HN 0.486 nan 8.310 nan 0.000 0.533 121 T N -0.814 113.708 114.554 -0.054 0.000 3.067 121 T HA 0.385 5.044 4.350 0.514 0.000 0.257 121 T C 0.500 175.172 174.700 -0.046 0.000 1.105 121 T CA -0.161 61.909 62.100 -0.051 0.000 1.104 121 T CB -0.455 68.390 68.868 -0.039 0.000 0.925 121 T HN 0.437 nan 8.240 nan 0.000 0.498 122 I N 2.338 122.893 120.570 -0.025 0.000 2.355 122 I HA 0.326 4.804 4.170 0.514 0.000 0.288 122 I C -0.176 175.926 176.117 -0.024 0.000 0.999 122 I CA -0.751 60.552 61.300 0.005 0.000 1.163 122 I CB 1.834 39.893 38.000 0.098 0.000 1.316 122 I HN -0.014 nan 8.210 nan 0.000 0.454 123 D N 5.084 125.449 120.400 -0.059 0.000 2.339 123 D HA 0.265 5.214 4.640 0.514 0.000 0.217 123 D C 0.785 177.110 176.300 0.043 0.000 1.050 123 D CA 0.445 54.431 54.000 -0.023 0.000 0.856 123 D CB 1.056 41.833 40.800 -0.038 0.000 0.922 123 D HN 0.785 nan 8.370 nan 0.000 0.518 124 G N -0.243 108.414 108.800 -0.238 0.000 2.356 124 G HA2 0.287 4.556 3.960 0.514 0.000 0.288 124 G HA3 0.287 4.556 3.960 0.514 0.000 0.288 124 G C -2.172 172.271 174.900 -0.761 0.000 1.302 124 G CA -0.922 43.667 45.100 -0.851 0.000 0.887 124 G HN -0.012 nan 8.290 nan 0.000 0.521 125 L N -0.262 120.333 121.223 -1.047 0.000 2.354 125 L HA 0.813 5.461 4.340 0.514 0.000 0.269 125 L C -0.263 176.360 176.870 -0.412 0.000 1.005 125 L CA -0.766 53.730 54.840 -0.574 0.000 0.819 125 L CB 1.790 43.562 42.059 -0.478 0.000 1.311 125 L HN 0.672 nan 8.230 nan 0.000 0.423 126 L N 1.794 122.841 121.223 -0.294 0.000 2.353 126 L HA 0.717 5.365 4.340 0.514 0.000 0.270 126 L C 0.260 176.926 176.870 -0.341 0.000 1.003 126 L CA -0.321 54.276 54.840 -0.406 0.000 0.862 126 L CB 1.118 42.744 42.059 -0.722 0.000 1.221 126 L HN 0.711 nan 8.230 nan 0.000 0.430 127 G N 4.366 113.057 108.800 -0.182 0.000 2.406 127 G HA2 0.394 4.662 3.960 0.514 0.000 0.251 127 G HA3 0.394 4.662 3.960 0.514 0.000 0.251 127 G C 0.108 174.944 174.900 -0.106 0.000 1.271 127 G CA -0.325 44.739 45.100 -0.061 0.000 0.859 127 G HN 0.723 nan 8.290 nan 0.000 0.540 128 L N 1.639 122.825 121.223 -0.062 0.000 3.184 128 L HA 0.316 4.965 4.340 0.514 0.000 0.283 128 L C 1.528 178.544 176.870 0.245 0.000 1.218 128 L CA -0.286 54.510 54.840 -0.073 0.000 1.028 128 L CB 0.185 41.962 42.059 -0.470 0.000 1.400 128 L HN 0.626 nan 8.230 nan 0.000 0.591 129 A N -0.100 122.880 122.820 0.267 0.000 2.260 129 A HA 0.531 5.159 4.320 0.514 0.000 0.278 129 A C -0.378 177.223 177.584 0.028 0.000 1.269 129 A CA -0.136 52.079 52.037 0.297 0.000 0.824 129 A CB 0.063 19.323 19.000 0.434 0.000 1.238 129 A HN 0.062 nan 8.150 nan 0.000 0.507 130 F N -0.288 119.708 119.950 0.077 0.000 2.389 130 F HA 0.226 5.061 4.527 0.514 0.000 0.337 130 F C 1.769 177.583 175.800 0.023 0.000 1.112 130 F CA 0.539 58.545 58.000 0.010 0.000 1.192 130 F CB 1.068 39.994 39.000 -0.122 0.000 1.185 130 F HN 0.454 nan 8.300 nan 0.000 0.552 131 S N -0.066 115.735 115.700 0.168 0.000 2.469 131 S HA -0.178 4.601 4.470 0.514 0.000 0.238 131 S C 2.175 176.818 174.600 0.072 0.000 0.998 131 S CA 1.416 59.673 58.200 0.095 0.000 0.957 131 S CB -0.637 62.601 63.200 0.063 0.000 0.764 131 S HN 0.890 nan 8.310 nan 0.000 0.514 132 T N 0.773 115.374 114.554 0.078 0.000 2.897 132 T HA 0.011 4.670 4.350 0.514 0.000 0.271 132 T C 1.366 176.072 174.700 0.009 0.000 1.084 132 T CA 0.859 62.974 62.100 0.026 0.000 1.123 132 T CB -0.498 68.366 68.868 -0.007 0.000 0.865 132 T HN 0.375 nan 8.240 nan 0.000 0.496 133 L N 0.762 121.999 121.223 0.023 0.000 2.591 133 L HA 0.224 4.873 4.340 0.514 0.000 0.228 133 L C 1.395 178.291 176.870 0.043 0.000 1.133 133 L CA -0.288 54.560 54.840 0.013 0.000 0.880 133 L CB -0.549 41.515 42.059 0.008 0.000 1.033 133 L HN 0.349 nan 8.230 nan 0.000 0.450 134 N N 1.277 120.006 118.700 0.048 0.000 2.412 134 N HA -0.090 4.958 4.740 0.514 0.000 0.254 134 N C 1.101 176.642 175.510 0.051 0.000 1.232 134 N CA 0.769 53.849 53.050 0.050 0.000 0.880 134 N CB 1.293 39.802 38.487 0.037 0.000 1.076 134 N HN 0.086 nan 8.380 nan 0.000 0.458 135 T N -0.122 114.477 114.554 0.074 0.000 3.107 135 T HA 0.068 4.726 4.350 0.514 0.000 0.249 135 T C 0.832 175.599 174.700 0.112 0.000 1.096 135 T CA -0.213 61.941 62.100 0.090 0.000 1.012 135 T CB -0.121 68.818 68.868 0.118 0.000 0.977 135 T HN 0.162 nan 8.240 nan 0.000 0.527 136 V N 2.552 122.531 119.914 0.108 0.000 2.599 136 V HA 0.361 4.789 4.120 0.514 0.000 0.300 136 V C 0.558 176.694 176.094 0.070 0.000 1.034 136 V CA -0.077 62.293 62.300 0.117 0.000 1.115 136 V CB 0.816 32.687 31.823 0.079 0.000 0.934 136 V HN 0.559 nan 8.190 nan 0.000 0.485 137 S N 5.841 121.580 115.700 0.064 0.000 2.526 137 S HA 0.635 5.413 4.470 0.514 0.000 0.293 137 S C -1.982 172.631 174.600 0.021 0.000 1.092 137 S CA -1.410 56.808 58.200 0.031 0.000 0.980 137 S CB 2.320 65.530 63.200 0.017 0.000 1.048 137 S HN 0.623 nan 8.310 nan 0.000 0.483 138 P HA 0.217 nan 4.420 nan 0.000 0.261 138 P C -0.369 176.935 177.300 0.007 0.000 1.268 138 P CA 0.084 63.187 63.100 0.005 0.000 0.833 138 P CB 0.046 31.745 31.700 -0.002 0.000 1.231 139 T N 0.511 115.071 114.554 0.011 0.000 2.864 139 T HA 0.233 4.892 4.350 0.514 0.000 0.310 139 T C -0.246 174.462 174.700 0.014 0.000 1.040 139 T CA -0.314 61.791 62.100 0.008 0.000 0.977 139 T CB 1.178 70.049 68.868 0.004 0.000 0.976 139 T HN -0.028 nan 8.240 nan 0.000 0.459 140 Q N 2.714 122.523 119.800 0.014 0.000 2.333 140 Q HA 0.077 4.725 4.340 0.514 0.000 0.299 140 Q C -0.023 175.984 176.000 0.012 0.000 1.067 140 Q CA 0.376 56.189 55.803 0.017 0.000 0.943 140 Q CB 0.506 29.253 28.738 0.014 0.000 1.233 140 Q HN 0.453 nan 8.270 nan 0.000 0.401 141 Q N 2.064 121.871 119.800 0.012 0.000 2.297 141 Q HA 0.411 5.060 4.340 0.514 0.000 0.269 141 Q C -0.964 175.036 176.000 0.001 0.000 1.051 141 Q CA -0.643 55.161 55.803 0.002 0.000 0.869 141 Q CB 1.623 30.358 28.738 -0.005 0.000 1.346 141 Q HN 0.508 nan 8.270 nan 0.000 0.457 142 K N 0.841 121.237 120.400 -0.008 0.000 2.098 142 K HA 0.323 4.952 4.320 0.514 0.000 0.261 142 K C 0.297 176.892 176.600 -0.008 0.000 0.987 142 K CA -0.344 55.938 56.287 -0.009 0.000 0.916 142 K CB 0.790 33.273 32.500 -0.028 0.000 1.039 142 K HN 0.692 nan 8.250 nan 0.000 0.455 143 T N -1.256 113.303 114.554 0.008 0.000 2.813 143 T HA 0.020 4.679 4.350 0.514 0.000 0.297 143 T C 1.095 175.809 174.700 0.024 0.000 1.036 143 T CA -0.475 61.640 62.100 0.024 0.000 1.044 143 T CB 0.286 69.192 68.868 0.063 0.000 0.993 143 T HN 0.521 nan 8.240 nan 0.000 0.535 144 F N 1.088 120.958 119.950 -0.134 0.000 2.120 144 F HA -0.069 4.767 4.527 0.515 0.000 0.300 144 F C 1.755 177.505 175.800 -0.084 0.000 1.095 144 F CA 1.526 59.423 58.000 -0.171 0.000 1.249 144 F CB -0.516 38.296 39.000 -0.313 0.000 0.995 144 F HN 0.665 nan 8.300 nan 0.000 0.480 145 F N 1.189 121.068 119.950 -0.119 0.000 2.163 145 F HA -0.093 4.748 4.527 0.522 0.000 0.297 145 F C 2.115 177.873 175.800 -0.069 0.000 1.094 145 F CA 1.816 59.769 58.000 -0.079 0.000 1.290 145 F CB -0.984 38.072 39.000 0.094 0.000 1.017 145 F HN -0.094 nan 8.300 nan 0.000 0.483 146 D N 0.294 120.582 120.400 -0.187 0.000 2.123 146 D HA -0.190 4.759 4.640 0.514 0.000 0.196 146 D C 1.961 178.109 176.300 -0.254 0.000 0.992 146 D CA 1.262 55.111 54.000 -0.250 0.000 0.833 146 D CB -0.396 40.350 40.800 -0.091 0.000 0.954 146 D HN 0.262 nan 8.370 nan 0.000 0.455 147 N N 0.018 118.576 118.700 -0.237 0.000 2.188 147 N HA -0.068 4.981 4.740 0.514 0.000 0.184 147 N C 1.528 176.859 175.510 -0.298 0.000 1.018 147 N CA 1.069 53.978 53.050 -0.236 0.000 0.858 147 N CB -0.138 38.220 38.487 -0.215 0.000 0.989 147 N HN 0.127 nan 8.380 nan 0.000 0.426 148 A N 0.812 123.373 122.820 -0.431 0.000 2.072 148 A HA -0.012 4.616 4.320 0.514 0.000 0.216 148 A C 2.120 179.566 177.584 -0.231 0.000 1.156 148 A CA 0.572 52.376 52.037 -0.388 0.000 0.701 148 A CB -0.174 18.474 19.000 -0.588 0.000 0.816 148 A HN 0.149 nan 8.150 nan 0.000 0.458 149 K N 0.174 120.392 120.400 -0.304 0.000 2.063 149 K HA -0.166 4.463 4.320 0.514 0.000 0.208 149 K C 2.096 178.631 176.600 -0.110 0.000 1.048 149 K CA 1.323 57.443 56.287 -0.279 0.000 0.928 149 K CB -0.288 31.928 32.500 -0.474 0.000 0.713 149 K HN 0.393 nan 8.250 nan 0.000 0.442 150 A N 0.736 123.491 122.820 -0.108 0.000 1.972 150 A HA -0.147 4.482 4.320 0.514 0.000 0.219 150 A C 2.036 179.605 177.584 -0.024 0.000 1.169 150 A CA 2.137 54.142 52.037 -0.053 0.000 0.635 150 A CB -0.523 18.444 19.000 -0.055 0.000 0.810 150 A HN 0.550 nan 8.150 nan 0.000 0.446 151 S N -0.663 115.017 115.700 -0.033 0.000 2.470 151 S HA 0.205 4.983 4.470 0.514 0.000 0.225 151 S C 0.718 175.338 174.600 0.034 0.000 1.006 151 S CA -0.256 57.939 58.200 -0.008 0.000 0.934 151 S CB -0.669 62.513 63.200 -0.030 0.000 0.778 151 S HN 0.378 nan 8.310 nan 0.000 0.517 152 L N 2.369 123.628 121.223 0.060 0.000 2.483 152 L HA 0.129 4.777 4.340 0.514 0.000 0.276 152 L C 1.283 178.232 176.870 0.131 0.000 1.213 152 L CA -0.457 54.465 54.840 0.137 0.000 0.843 152 L CB 0.210 42.403 42.059 0.224 0.000 1.107 152 L HN 0.071 nan 8.230 nan 0.000 0.487 153 D N 0.087 120.581 120.400 0.156 0.000 2.123 153 D HA -0.110 4.838 4.640 0.514 0.000 0.196 153 D C 0.785 177.170 176.300 0.143 0.000 0.992 153 D CA 1.282 55.363 54.000 0.135 0.000 0.833 153 D CB 0.177 41.063 40.800 0.143 0.000 0.954 153 D HN 0.426 nan 8.370 nan 0.000 0.455 154 S N -0.805 115.008 115.700 0.190 0.000 2.536 154 S HA 0.401 5.179 4.470 0.514 0.000 0.287 154 S C -2.736 172.002 174.600 0.230 0.000 1.101 154 S CA -1.560 56.749 58.200 0.180 0.000 0.950 154 S CB 2.126 65.434 63.200 0.181 0.000 1.056 154 S HN -0.218 nan 8.310 nan 0.000 0.481 155 P HA 0.225 nan 4.420 nan 0.000 0.230 155 P C -0.528 177.066 177.300 0.490 0.000 1.791 155 P CA -0.079 63.194 63.100 0.288 0.000 1.020 155 P CB -0.578 31.230 31.700 0.180 0.000 1.977 156 V N -0.068 120.150 119.914 0.507 0.000 3.049 156 V HA 0.857 5.286 4.120 0.514 0.000 0.309 156 V C -1.010 175.182 176.094 0.162 0.000 1.148 156 V CA -1.450 61.017 62.300 0.277 0.000 0.990 156 V CB 2.237 34.117 31.823 0.094 0.000 1.039 156 V HN 0.159 nan 8.190 nan 0.000 0.430 157 F N 0.225 119.947 119.950 -0.380 0.000 2.613 157 F HA 1.000 5.829 4.527 0.503 0.000 0.314 157 F C -0.259 175.233 175.800 -0.514 0.000 1.075 157 F CA -0.220 57.406 58.000 -0.623 0.000 0.945 157 F CB 1.819 40.105 39.000 -1.190 0.000 1.310 157 F HN 0.890 nan 8.300 nan 0.000 0.467 158 T N -0.200 114.124 114.554 -0.383 0.000 2.893 158 T HA 0.861 5.519 4.350 0.514 0.000 0.291 158 T C -1.043 173.410 174.700 -0.411 0.000 1.028 158 T CA -0.618 61.160 62.100 -0.537 0.000 0.995 158 T CB 1.501 69.909 68.868 -0.766 0.000 1.051 158 T HN 1.310 nan 8.240 nan 0.000 0.470 159 A N 1.816 124.339 122.820 -0.495 0.000 2.304 159 A HA 0.668 5.297 4.320 0.514 0.000 0.314 159 A C -0.683 176.540 177.584 -0.603 0.000 1.187 159 A CA -0.635 51.055 52.037 -0.579 0.000 0.810 159 A CB 0.960 19.801 19.000 -0.266 0.000 1.183 159 A HN 0.842 nan 8.150 nan 0.000 0.487 160 D N 3.358 123.425 120.400 -0.556 0.000 2.412 160 D HA 0.368 5.316 4.640 0.514 0.000 0.276 160 D C -0.760 175.364 176.300 -0.293 0.000 1.196 160 D CA -0.060 53.765 54.000 -0.292 0.000 0.905 160 D CB 0.100 40.846 40.800 -0.090 0.000 1.081 160 D HN 0.440 nan 8.370 nan 0.000 0.502 161 L N 1.495 122.526 121.223 -0.321 0.000 2.350 161 L HA 0.598 5.247 4.340 0.514 0.000 0.275 161 L C 1.392 178.188 176.870 -0.122 0.000 1.099 161 L CA -0.847 53.759 54.840 -0.390 0.000 0.808 161 L CB 1.500 43.174 42.059 -0.641 0.000 1.149 161 L HN 0.262 nan 8.230 nan 0.000 0.442 162 G N 0.904 109.706 108.800 0.003 0.000 2.448 162 G HA2 0.257 4.526 3.960 0.514 0.000 0.285 162 G HA3 0.257 4.526 3.960 0.514 0.000 0.285 162 G C -1.417 173.576 174.900 0.155 0.000 1.176 162 G CA -0.262 44.902 45.100 0.106 0.000 0.852 162 G HN 0.512 nan 8.290 nan 0.000 0.530 163 Y N 0.900 121.135 120.300 -0.108 0.000 2.383 163 Y HA 0.290 5.128 4.550 0.481 0.000 0.344 163 Y C 1.046 176.858 175.900 -0.146 0.000 0.986 163 Y CA -0.312 57.573 58.100 -0.358 0.000 1.175 163 Y CB -0.483 37.462 38.460 -0.858 0.000 1.152 163 Y HN 0.939 nan 8.280 nan 0.000 0.511 164 H N 2.857 121.592 119.070 -0.559 0.000 2.741 164 H HA -0.132 4.730 4.556 0.509 0.000 0.305 164 H C -0.419 174.758 175.328 -0.252 0.000 1.169 164 H CA 0.305 56.047 56.048 -0.511 0.000 1.144 164 H CB -1.002 28.283 29.762 -0.794 0.000 1.397 164 H HN 0.759 nan 8.280 nan 0.000 0.409 165 A N -0.647 122.169 122.820 -0.008 0.000 2.597 165 A HA 0.589 5.217 4.320 0.514 0.000 0.292 165 A C -2.805 174.817 177.584 0.063 0.000 1.057 165 A CA -1.376 50.673 52.037 0.020 0.000 0.674 165 A CB 1.326 20.346 19.000 0.033 0.000 1.278 165 A HN -0.038 nan 8.150 nan 0.000 0.416 166 P HA 0.497 nan 4.420 nan 0.000 0.272 166 P C 0.421 177.753 177.300 0.053 0.000 1.240 166 P CA 0.443 63.578 63.100 0.059 0.000 0.791 166 P CB 1.032 32.751 31.700 0.032 0.000 0.978 167 G N -0.550 108.267 108.800 0.029 0.000 2.911 167 G HA2 0.681 4.950 3.960 0.514 0.000 0.299 167 G HA3 0.681 4.950 3.960 0.514 0.000 0.299 167 G C -1.600 173.260 174.900 -0.067 0.000 1.283 167 G CA -0.490 44.590 45.100 -0.035 0.000 0.805 167 G HN 0.413 nan 8.290 nan 0.000 0.548 168 T N -0.274 114.188 114.554 -0.154 0.000 2.952 168 T HA 0.499 5.158 4.350 0.514 0.000 0.305 168 T C -1.866 172.665 174.700 -0.283 0.000 1.064 168 T CA -0.194 61.838 62.100 -0.114 0.000 1.008 168 T CB 1.573 70.435 68.868 -0.010 0.000 1.078 168 T HN 0.327 nan 8.240 nan 0.000 0.459 169 Y N 2.023 122.285 120.300 -0.064 0.000 2.331 169 Y HA 0.451 5.301 4.550 0.500 0.000 0.338 169 Y C 0.728 176.611 175.900 -0.027 0.000 0.976 169 Y CA -0.590 57.459 58.100 -0.086 0.000 1.137 169 Y CB 1.172 39.645 38.460 0.022 0.000 1.172 169 Y HN 0.576 nan 8.280 nan 0.000 0.478 170 N N 2.940 121.597 118.700 -0.072 0.000 2.361 170 N HA 0.555 5.603 4.740 0.514 0.000 0.302 170 N C -1.754 173.624 175.510 -0.221 0.000 1.074 170 N CA -0.691 52.314 53.050 -0.076 0.000 0.850 170 N CB 1.401 39.569 38.487 -0.531 0.000 1.228 170 N HN 0.283 nan 8.380 nan 0.000 0.491 171 F N 0.366 120.463 119.950 0.244 0.000 2.493 171 F HA 0.493 5.329 4.527 0.515 0.000 0.329 171 F C 1.152 177.188 175.800 0.393 0.000 1.126 171 F CA -0.364 57.824 58.000 0.313 0.000 0.937 171 F CB 1.968 41.176 39.000 0.346 0.000 1.146 171 F HN 0.701 nan 8.300 nan 0.000 0.442 172 G N 2.428 111.515 108.800 0.478 0.000 2.176 172 G HA2 -0.229 4.040 3.960 0.514 0.000 0.232 172 G HA3 -0.229 4.040 3.960 0.514 0.000 0.232 172 G C -0.402 174.788 174.900 0.483 0.000 0.986 172 G CA 0.134 45.509 45.100 0.458 0.000 0.643 172 G HN 0.999 nan 8.290 nan 0.000 0.522 173 F N -1.407 118.656 119.950 0.189 0.000 2.693 173 F HA 0.801 5.640 4.527 0.519 0.000 0.309 173 F C -1.019 174.887 175.800 0.176 0.000 1.129 173 F CA -2.627 55.470 58.000 0.161 0.000 0.948 173 F CB 0.842 39.929 39.000 0.146 0.000 1.315 173 F HN 0.013 nan 8.300 nan 0.000 0.447 174 I N 2.334 123.014 120.570 0.182 0.000 2.330 174 I HA 0.211 4.689 4.170 0.514 0.000 0.289 174 I C -0.739 175.524 176.117 0.244 0.000 1.001 174 I CA -0.451 60.943 61.300 0.157 0.000 1.193 174 I CB 1.144 39.284 38.000 0.234 0.000 1.345 174 I HN 0.561 nan 8.210 nan 0.000 0.461 175 D N 5.021 125.517 120.400 0.159 0.000 2.383 175 D HA 0.005 4.954 4.640 0.514 0.000 0.245 175 D C 1.411 177.677 176.300 -0.056 0.000 1.263 175 D CA -0.113 53.989 54.000 0.169 0.000 0.936 175 D CB 0.934 41.838 40.800 0.173 0.000 1.053 175 D HN 0.642 nan 8.370 nan 0.000 0.507 176 T N -0.453 114.059 114.554 -0.070 0.000 3.098 176 T HA -0.148 4.511 4.350 0.514 0.000 0.266 176 T C 1.529 175.851 174.700 -0.630 0.000 1.145 176 T CA 1.207 63.084 62.100 -0.371 0.000 1.092 176 T CB -0.364 68.413 68.868 -0.152 0.000 0.908 176 T HN 0.372 nan 8.240 nan 0.000 0.526 177 T N -2.082 112.249 114.554 -0.371 0.000 3.107 177 T HA 0.537 5.196 4.350 0.514 0.000 0.249 177 T C 1.798 176.298 174.700 -0.333 0.000 1.096 177 T CA 0.200 62.110 62.100 -0.316 0.000 1.012 177 T CB -0.142 68.639 68.868 -0.144 0.000 0.977 177 T HN 0.413 nan 8.240 nan 0.000 0.527 178 A N 0.473 123.038 122.820 -0.425 0.000 2.275 178 A HA 0.526 5.154 4.320 0.514 0.000 0.212 178 A C 0.326 177.750 177.584 -0.268 0.000 1.201 178 A CA -0.369 51.507 52.037 -0.268 0.000 0.843 178 A CB -0.404 18.512 19.000 -0.140 0.000 0.873 178 A HN 0.833 nan 8.150 nan 0.000 0.492 179 Y N -2.980 117.070 120.300 -0.417 0.000 2.644 179 Y HA 0.691 5.549 4.550 0.513 0.000 0.338 179 Y C -0.135 175.648 175.900 -0.195 0.000 1.119 179 Y CA -0.828 57.088 58.100 -0.306 0.000 1.060 179 Y CB 0.478 38.666 38.460 -0.453 0.000 1.294 179 Y HN 0.001 nan 8.280 nan 0.000 0.472 180 T N -1.146 113.451 114.554 0.070 0.000 2.952 180 T HA 0.707 5.366 4.350 0.514 0.000 0.286 180 T C 0.678 175.443 174.700 0.108 0.000 1.024 180 T CA -0.092 62.017 62.100 0.014 0.000 1.029 180 T CB 0.997 69.860 68.868 -0.007 0.000 1.094 180 T HN 2.090 nan 8.240 nan 0.000 0.515 181 G N 1.715 110.541 108.800 0.045 0.000 2.582 181 G HA2 -0.126 4.143 3.960 0.514 0.000 0.288 181 G HA3 -0.126 4.143 3.960 0.514 0.000 0.288 181 G C 0.177 175.156 174.900 0.131 0.000 1.247 181 G CA 0.370 45.500 45.100 0.051 0.000 0.972 181 G HN 2.089 nan 8.290 nan 0.000 0.557 182 S N -0.955 114.785 115.700 0.067 0.000 2.664 182 S HA 0.761 5.540 4.470 0.514 0.000 0.304 182 S C -0.009 174.536 174.600 -0.092 0.000 1.099 182 S CA -0.653 57.577 58.200 0.050 0.000 1.003 182 S CB 1.849 65.067 63.200 0.029 0.000 1.092 182 S HN 0.933 nan 8.310 nan 0.000 0.525 183 I N 1.950 122.407 120.570 -0.188 0.000 2.342 183 I HA 0.244 4.722 4.170 0.514 0.000 0.291 183 I C 0.013 175.982 176.117 -0.247 0.000 1.010 183 I CA -0.245 60.835 61.300 -0.367 0.000 1.308 183 I CB 1.338 39.008 38.000 -0.550 0.000 1.400 183 I HN 0.604 nan 8.210 nan 0.000 0.488 184 T N 5.879 120.278 114.554 -0.258 0.000 2.749 184 T HA 0.400 5.058 4.350 0.514 0.000 0.287 184 T C -0.547 174.022 174.700 -0.218 0.000 0.970 184 T CA -0.223 61.800 62.100 -0.128 0.000 0.980 184 T CB 0.241 69.064 68.868 -0.075 0.000 0.924 184 T HN 0.163 nan 8.240 nan 0.000 0.456 185 Y N 1.441 121.717 120.300 -0.040 0.000 2.352 185 Y HA 0.569 5.430 4.550 0.518 0.000 0.326 185 Y C 1.051 176.957 175.900 0.011 0.000 1.166 185 Y CA -0.384 57.691 58.100 -0.041 0.000 1.182 185 Y CB 1.764 40.199 38.460 -0.043 0.000 1.216 185 Y HN 0.475 nan 8.280 nan 0.000 0.474 186 T N 1.423 116.079 114.554 0.170 0.000 2.900 186 T HA 0.719 5.377 4.350 0.514 0.000 0.303 186 T C -0.900 173.923 174.700 0.206 0.000 1.142 186 T CA -0.674 61.535 62.100 0.182 0.000 1.007 186 T CB 0.686 69.678 68.868 0.207 0.000 1.156 186 T HN 0.819 nan 8.240 nan 0.000 0.490 187 A N 2.341 125.287 122.820 0.211 0.000 2.445 187 A HA 0.598 5.226 4.320 0.514 0.000 0.242 187 A C -0.269 177.466 177.584 0.253 0.000 1.075 187 A CA -0.178 51.977 52.037 0.196 0.000 0.777 187 A CB 0.139 19.230 19.000 0.153 0.000 1.013 187 A HN 0.707 nan 8.150 nan 0.000 0.493 188 V N 1.580 121.624 119.914 0.217 0.000 2.604 188 V HA 0.522 4.950 4.120 0.514 0.000 0.305 188 V C 0.326 176.490 176.094 0.116 0.000 1.043 188 V CA -0.412 62.031 62.300 0.239 0.000 0.888 188 V CB 1.935 33.931 31.823 0.288 0.000 0.995 188 V HN 0.991 nan 8.190 nan 0.000 0.429 189 S N 2.169 117.935 115.700 0.111 0.000 2.462 189 S HA 0.396 5.174 4.470 0.514 0.000 0.294 189 S C 0.810 175.352 174.600 -0.097 0.000 1.144 189 S CA 0.152 58.358 58.200 0.009 0.000 1.088 189 S CB 1.300 64.529 63.200 0.049 0.000 1.009 189 S HN 1.012 nan 8.310 nan 0.000 0.484 190 T N 1.905 116.295 114.554 -0.275 0.000 3.134 190 T HA 0.311 4.970 4.350 0.514 0.000 0.260 190 T C 1.026 175.539 174.700 -0.312 0.000 1.027 190 T CA -0.293 61.495 62.100 -0.520 0.000 0.913 190 T CB -0.111 68.151 68.868 -1.009 0.000 1.046 190 T HN 0.633 nan 8.240 nan 0.000 0.553 191 K N 1.135 121.439 120.400 -0.161 0.000 2.211 191 K HA 0.004 4.633 4.320 0.514 0.000 0.203 191 K C 1.943 178.478 176.600 -0.108 0.000 1.050 191 K CA 1.093 57.314 56.287 -0.111 0.000 0.945 191 K CB 0.008 32.475 32.500 -0.054 0.000 0.732 191 K HN 0.492 nan 8.250 nan 0.000 0.451 192 Q N -0.759 118.980 119.800 -0.102 0.000 2.247 192 Q HA 0.102 4.751 4.340 0.514 0.000 0.204 192 Q C 0.582 176.292 176.000 -0.483 0.000 0.872 192 Q CA 0.304 56.001 55.803 -0.177 0.000 0.951 192 Q CB 1.193 29.943 28.738 0.020 0.000 1.099 192 Q HN 0.484 nan 8.270 nan 0.000 0.501 193 G N 0.707 109.303 108.800 -0.340 0.000 2.179 193 G HA2 -0.263 4.006 3.960 0.514 0.000 0.260 193 G HA3 -0.263 4.006 3.960 0.514 0.000 0.260 193 G C -0.173 174.679 174.900 -0.081 0.000 0.977 193 G CA 0.009 44.943 45.100 -0.277 0.000 0.641 193 G HN 0.239 nan 8.290 nan 0.000 0.533 194 F N -1.388 118.692 119.950 0.215 0.000 2.509 194 F HA 0.731 5.573 4.527 0.525 0.000 0.334 194 F C 0.357 176.385 175.800 0.380 0.000 1.060 194 F CA -2.047 56.164 58.000 0.352 0.000 0.997 194 F CB 0.524 39.722 39.000 0.330 0.000 1.271 194 F HN 0.005 nan 8.300 nan 0.000 0.488 195 W N 1.739 123.512 121.300 0.788 0.000 1.836 195 W HA 0.302 5.273 4.660 0.520 0.000 0.449 195 W C 0.089 176.958 176.519 0.583 0.000 0.787 195 W CA -0.215 57.529 57.345 0.664 0.000 1.729 195 W CB -0.278 29.547 29.460 0.608 0.000 1.802 195 W HN 0.334 nan 8.180 nan 0.000 0.257 196 E N 4.186 124.755 120.200 0.615 0.000 2.197 196 E HA 0.293 4.951 4.350 0.514 0.000 0.281 196 E C -0.220 176.693 176.600 0.522 0.000 0.995 196 E CA -0.661 56.054 56.400 0.525 0.000 0.808 196 E CB 1.207 31.128 29.700 0.369 0.000 1.093 196 E HN 0.369 nan 8.360 nan 0.000 0.394 197 W N 2.119 123.547 121.300 0.213 0.000 3.098 197 W HA 0.537 5.496 4.660 0.499 0.000 0.367 197 W C -1.644 174.946 176.519 0.118 0.000 1.163 197 W CA -1.057 56.379 57.345 0.152 0.000 1.113 197 W CB 0.506 30.054 29.460 0.148 0.000 1.501 197 W HN 0.258 nan 8.180 nan 0.000 0.598 198 T N 1.891 116.458 114.554 0.022 0.000 2.892 198 T HA 0.266 4.925 4.350 0.514 0.000 0.311 198 T C -0.291 174.267 174.700 -0.238 0.000 1.033 198 T CA -0.230 61.755 62.100 -0.192 0.000 0.991 198 T CB 1.280 70.154 68.868 0.010 0.000 0.981 198 T HN 0.527 nan 8.240 nan 0.000 0.457 199 S N 1.909 117.218 115.700 -0.651 0.000 2.572 199 S HA 0.159 4.938 4.470 0.514 0.000 0.279 199 S C 1.606 176.238 174.600 0.054 0.000 1.341 199 S CA -0.147 57.892 58.200 -0.268 0.000 1.043 199 S CB 0.414 63.481 63.200 -0.222 0.000 0.887 199 S HN 0.818 nan 8.310 nan 0.000 0.516 200 T N 1.419 116.093 114.554 0.200 0.000 3.129 200 T HA 0.524 5.182 4.350 0.514 0.000 0.251 200 T C 0.967 175.835 174.700 0.282 0.000 1.117 200 T CA 0.261 62.496 62.100 0.226 0.000 1.034 200 T CB -0.355 68.652 68.868 0.231 0.000 0.968 200 T HN 1.207 nan 8.240 nan 0.000 0.526 201 G N 0.664 109.620 108.800 0.260 0.000 2.339 201 G HA2 0.404 4.672 3.960 0.514 0.000 0.275 201 G HA3 0.404 4.672 3.960 0.514 0.000 0.275 201 G C -1.850 172.964 174.900 -0.144 0.000 1.323 201 G CA -0.513 44.526 45.100 -0.101 0.000 0.927 201 G HN 0.797 nan 8.290 nan 0.000 0.486 202 Y N -2.374 117.391 120.300 -0.891 0.000 2.656 202 Y HA 0.915 5.775 4.550 0.516 0.000 0.334 202 Y C -0.329 175.155 175.900 -0.692 0.000 1.179 202 Y CA -0.959 56.784 58.100 -0.594 0.000 1.050 202 Y CB 1.123 39.359 38.460 -0.373 0.000 1.308 202 Y HN 1.926 nan 8.280 nan 0.000 0.456 203 A N 1.010 123.580 122.820 -0.416 0.000 2.498 203 A HA 0.816 5.445 4.320 0.514 0.000 0.298 203 A C -2.045 175.396 177.584 -0.238 0.000 1.075 203 A CA -0.902 50.961 52.037 -0.289 0.000 0.714 203 A CB 1.778 20.720 19.000 -0.097 0.000 1.299 203 A HN 0.858 nan 8.150 nan 0.000 0.407 204 V N 2.029 121.902 119.914 -0.069 0.000 2.409 204 V HA 0.632 5.061 4.120 0.514 0.000 0.291 204 V C 1.152 177.230 176.094 -0.026 0.000 1.020 204 V CA 0.758 63.079 62.300 0.035 0.000 0.848 204 V CB 0.403 32.284 31.823 0.098 0.000 0.990 204 V HN 2.239 nan 8.190 nan 0.000 0.430 205 G N 5.120 113.913 108.800 -0.011 0.000 2.614 205 G HA2 -0.325 3.944 3.960 0.514 0.000 0.303 205 G HA3 -0.325 3.944 3.960 0.514 0.000 0.303 205 G C 1.013 175.881 174.900 -0.052 0.000 1.270 205 G CA 0.661 45.736 45.100 -0.043 0.000 0.988 205 G HN 1.528 nan 8.290 nan 0.000 0.551 206 S N 0.953 116.621 115.700 -0.053 0.000 2.650 206 S HA 0.473 5.252 4.470 0.514 0.000 0.219 206 S C 1.339 175.909 174.600 -0.049 0.000 0.960 206 S CA 0.873 59.043 58.200 -0.050 0.000 0.925 206 S CB -0.126 63.047 63.200 -0.045 0.000 0.775 206 S HN 1.849 nan 8.310 nan 0.000 0.525 207 G N 2.087 110.855 108.800 -0.054 0.000 2.636 207 G HA2 0.400 4.668 3.960 0.514 0.000 0.246 207 G HA3 0.400 4.668 3.960 0.514 0.000 0.246 207 G C 0.217 175.083 174.900 -0.057 0.000 1.216 207 G CA -0.108 44.957 45.100 -0.057 0.000 0.854 207 G HN 0.480 nan 8.290 nan 0.000 0.572 208 T N -1.711 112.808 114.554 -0.060 0.000 2.898 208 T HA 0.336 4.994 4.350 0.514 0.000 0.301 208 T C -0.028 174.631 174.700 -0.068 0.000 1.049 208 T CA -0.486 61.588 62.100 -0.042 0.000 1.095 208 T CB 0.930 69.774 68.868 -0.040 0.000 0.976 208 T HN 0.285 nan 8.240 nan 0.000 0.539 209 F N 1.657 121.498 119.950 -0.181 0.000 2.456 209 F HA 0.430 5.263 4.527 0.511 0.000 0.358 209 F C 0.498 176.135 175.800 -0.272 0.000 1.095 209 F CA -0.763 57.094 58.000 -0.237 0.000 1.216 209 F CB 0.822 39.715 39.000 -0.179 0.000 1.125 209 F HN 0.597 nan 8.300 nan 0.000 0.549 210 K N 4.212 123.996 120.400 -1.026 0.000 2.253 210 K HA 0.303 4.931 4.320 0.514 0.000 0.277 210 K C -0.901 175.185 176.600 -0.857 0.000 1.053 210 K CA -0.244 55.546 56.287 -0.829 0.000 0.892 210 K CB 0.833 32.717 32.500 -1.026 0.000 1.102 210 K HN 0.556 nan 8.250 nan 0.000 0.469 211 S N 3.027 118.535 115.700 -0.319 0.000 2.448 211 S HA 0.321 5.099 4.470 0.514 0.000 0.279 211 S C -0.586 173.968 174.600 -0.076 0.000 1.195 211 S CA -0.358 57.797 58.200 -0.075 0.000 1.051 211 S CB 0.644 63.905 63.200 0.102 0.000 0.948 211 S HN 0.671 nan 8.310 nan 0.000 0.493 212 T N 2.336 116.864 114.554 -0.043 0.000 3.159 212 T HA 0.282 4.941 4.350 0.514 0.000 0.343 212 T C -0.936 173.794 174.700 0.051 0.000 1.364 212 T CA -0.591 61.516 62.100 0.011 0.000 1.102 212 T CB 0.941 69.825 68.868 0.026 0.000 1.263 212 T HN 0.322 nan 8.240 nan 0.000 0.477 213 S N 3.864 119.592 115.700 0.047 0.000 2.481 213 S HA 0.490 5.268 4.470 0.514 0.000 0.276 213 S C -0.045 174.570 174.600 0.026 0.000 1.247 213 S CA -0.364 57.860 58.200 0.039 0.000 1.053 213 S CB -0.258 62.961 63.200 0.033 0.000 0.925 213 S HN 0.521 nan 8.310 nan 0.000 0.491 214 I N 3.349 123.923 120.570 0.005 0.000 2.420 214 I HA 0.231 4.710 4.170 0.514 0.000 0.282 214 I C -0.772 175.293 176.117 -0.087 0.000 1.019 214 I CA -0.752 60.541 61.300 -0.011 0.000 1.130 214 I CB 1.383 39.410 38.000 0.045 0.000 1.262 214 I HN 0.365 nan 8.210 nan 0.000 0.454 215 D N 5.441 125.804 120.400 -0.062 0.000 2.348 215 D HA 0.567 5.516 4.640 0.514 0.000 0.253 215 D C 0.346 176.616 176.300 -0.049 0.000 1.161 215 D CA 0.381 54.336 54.000 -0.075 0.000 0.876 215 D CB 1.836 42.632 40.800 -0.007 0.000 1.160 215 D HN 0.745 nan 8.370 nan 0.000 0.459 216 G N 0.336 109.087 108.800 -0.082 0.000 2.606 216 G HA2 0.570 4.838 3.960 0.514 0.000 0.300 216 G HA3 0.570 4.838 3.960 0.514 0.000 0.300 216 G C -1.170 173.853 174.900 0.206 0.000 1.360 216 G CA -0.855 44.299 45.100 0.090 0.000 0.783 216 G HN 0.489 nan 8.290 nan 0.000 0.484 217 I N -2.155 118.636 120.570 0.367 0.000 2.530 217 I HA 0.842 5.321 4.170 0.514 0.000 0.297 217 I C 0.187 176.714 176.117 0.684 0.000 1.011 217 I CA -1.295 60.305 61.300 0.501 0.000 1.107 217 I CB 2.370 40.498 38.000 0.214 0.000 1.285 217 I HN 0.672 nan 8.210 nan 0.000 0.436 218 A N 3.754 127.028 122.820 0.757 0.000 2.343 218 A HA 0.391 5.020 4.320 0.514 0.000 0.305 218 A C -0.683 177.225 177.584 0.539 0.000 1.308 218 A CA -0.091 52.316 52.037 0.617 0.000 0.949 218 A CB -0.154 19.050 19.000 0.341 0.000 1.148 218 A HN 0.740 nan 8.150 nan 0.000 0.545 219 D N 2.730 123.379 120.400 0.415 0.000 2.389 219 D HA 0.208 5.156 4.640 0.514 0.000 0.256 219 D C 1.329 177.783 176.300 0.256 0.000 1.239 219 D CA 0.264 54.449 54.000 0.309 0.000 0.925 219 D CB 0.964 41.891 40.800 0.211 0.000 1.145 219 D HN 0.441 nan 8.370 nan 0.000 0.542 220 T N -0.253 114.437 114.554 0.226 0.000 3.007 220 T HA -0.002 4.656 4.350 0.514 0.000 0.270 220 T C 1.706 176.529 174.700 0.204 0.000 1.107 220 T CA 0.819 63.037 62.100 0.197 0.000 1.118 220 T CB 0.007 68.993 68.868 0.197 0.000 0.889 220 T HN 0.308 nan 8.240 nan 0.000 0.506 221 G N 0.444 109.355 108.800 0.185 0.000 2.985 221 G HA2 0.249 4.518 3.960 0.514 0.000 0.209 221 G HA3 0.249 4.518 3.960 0.514 0.000 0.209 221 G C 0.292 175.283 174.900 0.152 0.000 1.165 221 G CA -0.112 45.084 45.100 0.160 0.000 0.776 221 G HN 0.504 nan 8.290 nan 0.000 0.541 222 T N 0.135 114.794 114.554 0.174 0.000 2.823 222 T HA 0.374 5.032 4.350 0.514 0.000 0.279 222 T C 1.320 176.141 174.700 0.202 0.000 0.998 222 T CA -0.368 61.838 62.100 0.176 0.000 0.994 222 T CB 1.943 70.917 68.868 0.175 0.000 0.960 222 T HN -0.025 nan 8.240 nan 0.000 0.448 223 T N 2.923 117.586 114.554 0.182 0.000 2.770 223 T HA 0.130 4.788 4.350 0.514 0.000 0.263 223 T C 0.978 175.718 174.700 0.066 0.000 1.039 223 T CA 0.899 63.093 62.100 0.155 0.000 1.142 223 T CB -0.080 68.841 68.868 0.087 0.000 0.868 223 T HN 0.328 nan 8.240 nan 0.000 0.435 224 L N 0.479 121.691 121.223 -0.019 0.000 2.440 224 L HA 0.581 5.229 4.340 0.514 0.000 0.262 224 L C -0.502 176.215 176.870 -0.256 0.000 1.072 224 L CA -1.283 53.391 54.840 -0.276 0.000 0.798 224 L CB 0.555 42.268 42.059 -0.576 0.000 1.307 224 L HN 0.081 nan 8.230 nan 0.000 0.475 225 L N 0.924 121.881 121.223 -0.442 0.000 2.262 225 L HA 0.365 5.013 4.340 0.514 0.000 0.288 225 L C -1.277 175.215 176.870 -0.630 0.000 1.035 225 L CA 0.039 54.615 54.840 -0.440 0.000 0.820 225 L CB 0.103 41.895 42.059 -0.446 0.000 1.204 225 L HN 0.181 nan 8.230 nan 0.000 0.424 226 Y N 6.010 126.111 120.300 -0.332 0.000 2.342 226 Y HA 0.648 5.499 4.550 0.502 0.000 0.338 226 Y C -0.178 175.499 175.900 -0.373 0.000 0.965 226 Y CA -0.385 57.549 58.100 -0.277 0.000 1.159 226 Y CB 1.217 39.571 38.460 -0.177 0.000 1.157 226 Y HN 0.477 nan 8.280 nan 0.000 0.486 227 L N 4.669 125.752 121.223 -0.233 0.000 2.303 227 L HA 0.629 5.278 4.340 0.514 0.000 0.256 227 L C -2.583 174.191 176.870 -0.160 0.000 1.034 227 L CA -2.787 51.883 54.840 -0.284 0.000 0.832 227 L CB 2.497 44.304 42.059 -0.421 0.000 1.403 227 L HN 0.317 nan 8.230 nan 0.000 0.419 228 P HA -0.001 nan 4.420 nan 0.000 0.267 228 P C 0.018 177.284 177.300 -0.057 0.000 1.200 228 P CA 0.114 63.170 63.100 -0.073 0.000 0.772 228 P CB 0.727 32.390 31.700 -0.062 0.000 0.855 229 A N 2.977 125.797 122.820 0.000 0.000 1.958 229 A HA -0.240 4.388 4.320 0.514 0.000 0.221 229 A C 2.008 179.612 177.584 0.033 0.000 1.178 229 A CA 2.730 54.794 52.037 0.045 0.000 0.642 229 A CB -2.060 16.981 19.000 0.068 0.000 0.816 229 A HN 0.650 nan 8.150 nan 0.000 0.453 230 T N -2.398 112.162 114.554 0.011 0.000 2.746 230 T HA -0.118 4.540 4.350 0.514 0.000 0.267 230 T C 1.694 176.383 174.700 -0.020 0.000 1.039 230 T CA 1.576 63.688 62.100 0.021 0.000 1.142 230 T CB -0.879 68.009 68.868 0.033 0.000 0.866 230 T HN 0.120 nan 8.240 nan 0.000 0.444 231 V N 1.368 121.206 119.914 -0.127 0.000 2.307 231 V HA -0.105 4.324 4.120 0.514 0.000 0.245 231 V C 2.956 178.911 176.094 -0.231 0.000 1.045 231 V CA 1.293 63.389 62.300 -0.341 0.000 1.024 231 V CB -0.734 30.749 31.823 -0.568 0.000 0.651 231 V HN 0.381 nan 8.190 nan 0.000 0.449 232 V N -0.343 119.460 119.914 -0.184 0.000 2.427 232 V HA -0.236 4.193 4.120 0.514 0.000 0.248 232 V C 2.665 178.693 176.094 -0.110 0.000 1.051 232 V CA 2.271 64.465 62.300 -0.176 0.000 1.048 232 V CB -0.597 31.159 31.823 -0.112 0.000 0.666 232 V HN 0.604 nan 8.190 nan 0.000 0.456 233 S N -0.069 115.628 115.700 -0.003 0.000 2.368 233 S HA -0.174 4.605 4.470 0.514 0.000 0.225 233 S C 2.170 176.800 174.600 0.049 0.000 1.030 233 S CA 1.554 59.802 58.200 0.080 0.000 0.999 233 S CB -0.325 62.958 63.200 0.139 0.000 0.844 233 S HN 0.609 nan 8.310 nan 0.000 0.459 234 A N 0.106 122.948 122.820 0.036 0.000 1.940 234 A HA -0.090 4.539 4.320 0.514 0.000 0.219 234 A C 2.001 179.586 177.584 0.001 0.000 1.176 234 A CA 1.801 53.870 52.037 0.053 0.000 0.631 234 A CB -1.166 17.918 19.000 0.140 0.000 0.814 234 A HN 0.760 nan 8.150 nan 0.000 0.446 235 Y N -1.162 119.040 120.300 -0.163 0.000 2.089 235 Y HA -0.232 4.635 4.550 0.528 0.000 0.282 235 Y C 2.119 177.759 175.900 -0.433 0.000 1.139 235 Y CA 1.987 59.884 58.100 -0.338 0.000 1.123 235 Y CB -0.605 37.497 38.460 -0.597 0.000 0.980 235 Y HN 0.428 nan 8.280 nan 0.000 0.493 236 W N -0.081 121.079 121.300 -0.234 0.000 2.465 236 W HA -0.026 4.934 4.660 0.500 0.000 0.268 236 W C 2.508 178.924 176.519 -0.172 0.000 1.242 236 W CA 1.005 58.189 57.345 -0.268 0.000 1.248 236 W CB -0.467 28.789 29.460 -0.340 0.000 1.118 236 W HN 0.172 nan 8.180 nan 0.000 0.587 237 A N -0.214 122.629 122.820 0.038 0.000 2.070 237 A HA -0.197 4.431 4.320 0.514 0.000 0.220 237 A C 1.848 179.408 177.584 -0.040 0.000 1.159 237 A CA 1.136 53.194 52.037 0.035 0.000 0.656 237 A CB -0.325 18.693 19.000 0.031 0.000 0.800 237 A HN 0.205 nan 8.150 nan 0.000 0.453 238 Q N -0.579 119.118 119.800 -0.171 0.000 2.403 238 Q HA 0.142 4.790 4.340 0.514 0.000 0.203 238 Q C -0.379 175.514 176.000 -0.178 0.000 0.932 238 Q CA 0.349 56.032 55.803 -0.200 0.000 0.945 238 Q CB 0.195 28.753 28.738 -0.300 0.000 1.045 238 Q HN 0.377 nan 8.270 nan 0.000 0.511 239 V N 1.456 121.307 119.914 -0.104 0.000 2.350 239 V HA 0.205 4.634 4.120 0.514 0.000 0.285 239 V C 0.114 176.269 176.094 0.102 0.000 1.014 239 V CA -0.638 61.663 62.300 0.000 0.000 0.831 239 V CB 1.625 33.507 31.823 0.098 0.000 1.000 239 V HN 0.003 nan 8.190 nan 0.000 0.433 240 S N 3.820 119.567 115.700 0.078 0.000 2.546 240 S HA 0.364 5.143 4.470 0.514 0.000 0.290 240 S C 1.356 176.033 174.600 0.128 0.000 1.262 240 S CA 0.872 59.125 58.200 0.088 0.000 1.083 240 S CB 0.362 63.601 63.200 0.065 0.000 0.859 240 S HN 1.528 nan 8.310 nan 0.000 0.495 241 G N 2.109 110.980 108.800 0.119 0.000 2.199 241 G HA2 -0.184 4.085 3.960 0.514 0.000 0.254 241 G HA3 -0.184 4.085 3.960 0.514 0.000 0.254 241 G C 0.228 175.216 174.900 0.147 0.000 0.982 241 G CA -0.128 45.042 45.100 0.117 0.000 0.632 241 G HN 1.208 nan 8.290 nan 0.000 0.529 242 A N 0.115 123.063 122.820 0.212 0.000 2.462 242 A HA 0.654 5.282 4.320 0.514 0.000 0.243 242 A C 0.460 178.150 177.584 0.176 0.000 1.076 242 A CA 0.930 53.111 52.037 0.239 0.000 0.773 242 A CB 0.345 19.596 19.000 0.419 0.000 1.010 242 A HN 0.585 nan 8.150 nan 0.000 0.493 243 K N 1.010 121.457 120.400 0.078 0.000 2.527 243 K HA 0.422 5.050 4.320 0.514 0.000 0.260 243 K C -0.872 175.562 176.600 -0.276 0.000 0.937 243 K CA -0.555 55.720 56.287 -0.020 0.000 0.826 243 K CB 2.121 34.599 32.500 -0.037 0.000 1.359 243 K HN 0.565 nan 8.250 nan 0.000 0.434 244 S N 0.944 116.298 115.700 -0.576 0.000 2.499 244 S HA 0.175 4.954 4.470 0.514 0.000 0.275 244 S C -0.495 173.884 174.600 -0.368 0.000 1.257 244 S CA -0.325 57.370 58.200 -0.841 0.000 1.050 244 S CB 0.491 63.048 63.200 -1.073 0.000 0.937 244 S HN 0.487 nan 8.310 nan 0.000 0.490 245 S N 3.521 119.067 115.700 -0.257 0.000 2.438 245 S HA 0.334 5.112 4.470 0.514 0.000 0.316 245 S C 1.264 175.812 174.600 -0.086 0.000 1.084 245 S CA -0.355 57.770 58.200 -0.126 0.000 1.107 245 S CB 0.805 63.964 63.200 -0.069 0.000 0.981 245 S HN 0.876 nan 8.310 nan 0.000 0.466 246 S N 4.090 119.745 115.700 -0.074 0.000 2.383 246 S HA -0.138 4.641 4.470 0.514 0.000 0.227 246 S C 2.025 176.608 174.600 -0.027 0.000 1.026 246 S CA 1.388 59.560 58.200 -0.048 0.000 0.981 246 S CB -0.864 62.311 63.200 -0.043 0.000 0.818 246 S HN 0.910 nan 8.310 nan 0.000 0.472 247 S N 1.702 117.385 115.700 -0.028 0.000 2.368 247 S HA -0.011 4.768 4.470 0.514 0.000 0.224 247 S C 1.855 176.445 174.600 -0.018 0.000 1.029 247 S CA 1.018 59.205 58.200 -0.022 0.000 0.988 247 S CB -0.996 62.191 63.200 -0.023 0.000 0.838 247 S HN 0.376 nan 8.310 nan 0.000 0.462 248 V N 1.528 121.438 119.914 -0.006 0.000 2.488 248 V HA 0.262 4.691 4.120 0.514 0.000 0.246 248 V C 1.934 178.047 176.094 0.032 0.000 1.046 248 V CA 1.153 63.458 62.300 0.009 0.000 1.053 248 V CB -1.230 30.630 31.823 0.062 0.000 0.679 248 V HN 0.865 nan 8.190 nan 0.000 0.458 249 G N -0.914 107.921 108.800 0.059 0.000 2.141 249 G HA2 0.216 4.484 3.960 0.514 0.000 0.195 249 G HA3 0.216 4.484 3.960 0.514 0.000 0.195 249 G C 0.266 175.279 174.900 0.189 0.000 1.012 249 G CA -0.192 44.958 45.100 0.084 0.000 0.696 249 G HN 1.354 nan 8.290 nan 0.000 0.508 250 G N -1.795 107.096 108.800 0.152 0.000 2.317 250 G HA2 0.525 4.793 3.960 0.514 0.000 0.293 250 G HA3 0.525 4.793 3.960 0.514 0.000 0.293 250 G C -0.875 173.912 174.900 -0.189 0.000 1.287 250 G CA -0.580 44.548 45.100 0.046 0.000 0.850 250 G HN 0.666 nan 8.290 nan 0.000 0.515 251 Y N 0.191 120.245 120.300 -0.410 0.000 2.442 251 Y HA 0.412 5.270 4.550 0.512 0.000 0.330 251 Y C 1.210 176.689 175.900 -0.700 0.000 1.129 251 Y CA 0.494 58.200 58.100 -0.657 0.000 1.365 251 Y CB 1.243 38.959 38.460 -1.240 0.000 1.233 251 Y HN 0.555 nan 8.280 nan 0.000 0.529 252 V N 2.028 121.757 119.914 -0.308 0.000 3.074 252 V HA 0.856 5.284 4.120 0.514 0.000 0.314 252 V C -0.986 175.064 176.094 -0.072 0.000 1.117 252 V CA -1.343 60.851 62.300 -0.175 0.000 1.014 252 V CB 2.102 33.886 31.823 -0.065 0.000 1.057 252 V HN 0.619 nan 8.190 nan 0.000 0.438 253 F N -0.588 119.298 119.950 -0.107 0.000 2.668 253 F HA 0.977 5.808 4.527 0.506 0.000 0.309 253 F C -3.265 172.573 175.800 0.064 0.000 1.117 253 F CA -2.859 55.144 58.000 0.006 0.000 0.951 253 F CB 1.120 40.192 39.000 0.119 0.000 1.323 253 F HN 0.353 nan 8.300 nan 0.000 0.451 254 P HA 0.122 nan 4.420 nan 0.000 0.267 254 P C 0.291 177.620 177.300 0.049 0.000 1.205 254 P CA -0.127 63.004 63.100 0.051 0.000 0.765 254 P CB 0.734 32.511 31.700 0.129 0.000 0.828 255 c N 1.621 120.171 118.600 -0.083 0.000 2.419 255 c HA -0.110 4.769 4.570 0.514 0.000 0.283 255 c C 2.462 176.639 174.090 0.144 0.000 1.373 255 c CA 1.688 58.003 56.329 -0.023 0.000 1.781 255 c CB -1.758 40.724 42.510 -0.046 0.000 1.886 255 c HN 0.654 nan 8.230 nan 0.000 0.520 256 S N 0.875 116.653 115.700 0.129 0.000 2.561 256 S HA 0.241 5.020 4.470 0.514 0.000 0.225 256 S C 0.808 175.510 174.600 0.170 0.000 0.977 256 S CA 0.550 58.828 58.200 0.130 0.000 0.926 256 S CB -0.271 62.983 63.200 0.089 0.000 0.769 256 S HN 0.567 nan 8.310 nan 0.000 0.533 257 A N 1.542 124.518 122.820 0.261 0.000 2.407 257 A HA 0.518 5.146 4.320 0.514 0.000 0.248 257 A C 0.310 178.009 177.584 0.192 0.000 1.082 257 A CA -0.166 52.015 52.037 0.239 0.000 0.785 257 A CB 0.053 19.254 19.000 0.335 0.000 1.020 257 A HN 0.328 nan 8.150 nan 0.000 0.489 258 T N 3.215 117.831 114.554 0.103 0.000 2.743 258 T HA 0.465 5.124 4.350 0.514 0.000 0.292 258 T C 0.002 174.702 174.700 0.000 0.000 0.972 258 T CA -0.045 62.092 62.100 0.062 0.000 0.967 258 T CB 0.151 69.045 68.868 0.044 0.000 0.926 258 T HN 0.432 nan 8.240 nan 0.000 0.459 259 L N 6.131 127.337 121.223 -0.028 0.000 2.350 259 L HA 0.415 5.063 4.340 0.514 0.000 0.275 259 L C -1.607 175.213 176.870 -0.084 0.000 1.099 259 L CA -2.057 52.716 54.840 -0.111 0.000 0.808 259 L CB 0.585 42.569 42.059 -0.126 0.000 1.149 259 L HN 0.372 nan 8.230 nan 0.000 0.442 260 P HA 0.133 nan 4.420 nan 0.000 0.276 260 P C -0.609 176.722 177.300 0.051 0.000 1.252 260 P CA -0.542 62.507 63.100 -0.085 0.000 0.802 260 P CB 1.038 32.625 31.700 -0.189 0.000 1.035 261 S N 0.728 116.444 115.700 0.027 0.000 2.608 261 S HA 0.436 5.214 4.470 0.514 0.000 0.261 261 S C -0.519 174.197 174.600 0.192 0.000 1.314 261 S CA -0.319 57.907 58.200 0.044 0.000 0.992 261 S CB 0.082 63.257 63.200 -0.043 0.000 0.935 261 S HN 0.461 nan 8.310 nan 0.000 0.564 262 F N 0.102 120.042 119.950 -0.017 0.000 2.539 262 F HA 0.508 5.347 4.527 0.520 0.000 0.318 262 F C -0.634 175.202 175.800 0.061 0.000 1.135 262 F CA -0.266 57.743 58.000 0.016 0.000 0.915 262 F CB 2.009 40.913 39.000 -0.160 0.000 1.176 262 F HN 0.674 nan 8.300 nan 0.000 0.440 263 T N 7.066 121.354 114.554 -0.443 0.000 2.797 263 T HA 0.550 5.209 4.350 0.514 0.000 0.279 263 T C -0.997 173.623 174.700 -0.133 0.000 0.991 263 T CA -0.274 61.706 62.100 -0.201 0.000 0.979 263 T CB 0.725 69.518 68.868 -0.125 0.000 0.943 263 T HN 0.411 nan 8.240 nan 0.000 0.444 264 F N 0.053 120.043 119.950 0.066 0.000 2.538 264 F HA 0.870 5.704 4.527 0.512 0.000 0.325 264 F C 0.292 176.217 175.800 0.208 0.000 1.066 264 F CA -1.511 56.621 58.000 0.221 0.000 0.946 264 F CB 0.886 40.141 39.000 0.425 0.000 1.199 264 F HN 0.606 nan 8.300 nan 0.000 0.473 265 G N 1.139 110.225 108.800 0.477 0.000 2.356 265 G HA2 0.536 4.805 3.960 0.514 0.000 0.298 265 G HA3 0.536 4.805 3.960 0.514 0.000 0.298 265 G C -1.608 173.438 174.900 0.244 0.000 1.145 265 G CA -0.792 44.473 45.100 0.275 0.000 0.850 265 G HN 0.695 nan 8.290 nan 0.000 0.487 266 V N 3.103 123.038 119.914 0.034 0.000 2.325 266 V HA 0.649 5.078 4.120 0.514 0.000 0.280 266 V C 1.120 177.229 176.094 0.025 0.000 1.016 266 V CA 0.442 62.768 62.300 0.044 0.000 0.818 266 V CB 0.152 31.844 31.823 -0.218 0.000 1.019 266 V HN 1.550 nan 8.190 nan 0.000 0.434 267 G N 5.115 113.972 108.800 0.096 0.000 2.634 267 G HA2 -0.345 3.923 3.960 0.514 0.000 0.309 267 G HA3 -0.345 3.923 3.960 0.514 0.000 0.309 267 G C 1.193 176.083 174.900 -0.017 0.000 1.265 267 G CA 0.893 46.023 45.100 0.050 0.000 0.998 267 G HN 1.462 nan 8.290 nan 0.000 0.551 268 S N 0.543 116.210 115.700 -0.055 0.000 2.562 268 S HA 0.582 5.360 4.470 0.514 0.000 0.221 268 S C 1.208 175.698 174.600 -0.182 0.000 0.975 268 S CA 1.301 59.427 58.200 -0.123 0.000 0.918 268 S CB -0.112 63.032 63.200 -0.094 0.000 0.772 268 S HN 2.030 nan 8.310 nan 0.000 0.531 269 A N 1.872 124.600 122.820 -0.153 0.000 2.257 269 A HA 0.780 5.409 4.320 0.514 0.000 0.289 269 A C 0.146 177.580 177.584 -0.249 0.000 1.095 269 A CA -0.793 51.134 52.037 -0.183 0.000 0.836 269 A CB 0.599 19.511 19.000 -0.146 0.000 1.111 269 A HN 0.360 nan 8.150 nan 0.000 0.497 270 R N 0.496 120.834 120.500 -0.269 0.000 2.574 270 R HA 0.453 5.101 4.340 0.514 0.000 0.288 270 R C -1.569 174.513 176.300 -0.363 0.000 1.004 270 R CA -0.569 55.342 56.100 -0.316 0.000 0.895 270 R CB 1.397 31.523 30.300 -0.290 0.000 1.191 270 R HN 0.567 nan 8.270 nan 0.000 0.444 271 I N 3.302 123.518 120.570 -0.590 0.000 2.362 271 I HA 0.303 4.782 4.170 0.514 0.000 0.289 271 I C 0.129 175.969 176.117 -0.461 0.000 0.994 271 I CA -0.909 60.014 61.300 -0.628 0.000 1.158 271 I CB 1.841 39.167 38.000 -1.123 0.000 1.315 271 I HN 0.166 nan 8.210 nan 0.000 0.451 272 V N 7.588 127.354 119.914 -0.248 0.000 2.350 272 V HA 0.377 4.806 4.120 0.514 0.000 0.276 272 V C 0.396 176.403 176.094 -0.144 0.000 1.028 272 V CA -0.527 61.677 62.300 -0.161 0.000 0.860 272 V CB 1.538 33.271 31.823 -0.150 0.000 0.990 272 V HN 0.418 nan 8.190 nan 0.000 0.453 273 I N 7.908 128.443 120.570 -0.058 0.000 2.301 273 I HA 0.288 4.767 4.170 0.514 0.000 0.292 273 I C -2.205 173.719 176.117 -0.321 0.000 1.046 273 I CA -1.821 59.386 61.300 -0.156 0.000 1.282 273 I CB 1.267 39.331 38.000 0.107 0.000 1.409 273 I HN 0.390 nan 8.210 nan 0.000 0.484 274 P HA -0.000 nan 4.420 nan 0.000 0.267 274 P C 1.095 178.214 177.300 -0.301 0.000 1.200 274 P CA 0.094 62.894 63.100 -0.501 0.000 0.772 274 P CB 0.798 32.081 31.700 -0.696 0.000 0.855 275 G N 2.794 111.513 108.800 -0.135 0.000 2.469 275 G HA2 -0.298 3.970 3.960 0.514 0.000 0.219 275 G HA3 -0.298 3.970 3.960 0.514 0.000 0.219 275 G C 0.978 175.878 174.900 -0.001 0.000 1.150 275 G CA 1.103 46.179 45.100 -0.041 0.000 0.763 275 G HN 0.606 nan 8.290 nan 0.000 0.561 276 D N -0.327 120.072 120.400 -0.002 0.000 2.264 276 D HA -0.142 4.806 4.640 0.514 0.000 0.208 276 D C 1.705 178.081 176.300 0.127 0.000 0.966 276 D CA 0.514 54.567 54.000 0.088 0.000 0.864 276 D CB -0.640 40.235 40.800 0.125 0.000 0.933 276 D HN 0.373 nan 8.370 nan 0.000 0.499 277 Y N 0.464 120.608 120.300 -0.260 0.000 2.497 277 Y HA 0.119 4.985 4.550 0.528 0.000 0.292 277 Y C 2.007 177.965 175.900 0.097 0.000 1.137 277 Y CA -0.157 57.846 58.100 -0.161 0.000 1.285 277 Y CB -0.464 37.902 38.460 -0.157 0.000 0.991 277 Y HN 0.096 nan 8.280 nan 0.000 0.556 278 I N -0.813 119.905 120.570 0.246 0.000 3.793 278 I HA -0.008 4.471 4.170 0.514 0.000 0.315 278 I C 0.260 176.645 176.117 0.447 0.000 1.275 278 I CA 0.206 61.670 61.300 0.273 0.000 1.214 278 I CB 0.111 38.099 38.000 -0.020 0.000 1.018 278 I HN -0.105 nan 8.210 nan 0.000 0.439 279 D N 0.546 121.162 120.400 0.359 0.000 2.359 279 D HA 0.123 5.072 4.640 0.514 0.000 0.230 279 D C -0.022 176.433 176.300 0.258 0.000 1.118 279 D CA -0.258 54.032 54.000 0.483 0.000 0.844 279 D CB 0.744 41.791 40.800 0.412 0.000 1.059 279 D HN 0.005 nan 8.370 nan 0.000 0.493 280 F N 2.191 122.391 119.950 0.417 0.000 2.647 280 F HA 0.335 5.101 4.527 0.399 0.000 0.300 280 F C 1.531 177.482 175.800 0.251 0.000 1.106 280 F CA 0.368 58.565 58.000 0.328 0.000 1.313 280 F CB 0.267 39.487 39.000 0.367 0.000 1.007 280 F HN 0.603 nan 8.300 nan 0.000 0.536 281 G N 0.848 109.812 108.800 0.272 0.000 2.782 281 G HA2 -0.210 4.059 3.960 0.514 0.000 0.228 281 G HA3 -0.210 4.059 3.960 0.514 0.000 0.228 281 G C -2.844 172.109 174.900 0.088 0.000 1.372 281 G CA -1.473 43.710 45.100 0.137 0.000 0.862 281 G HN 0.000 nan 8.290 nan 0.000 0.547 282 P HA 0.222 nan 4.420 nan 0.000 0.266 282 P C 1.527 178.838 177.300 0.018 0.000 1.195 282 P CA 0.409 63.507 63.100 -0.002 0.000 0.768 282 P CB 0.226 31.922 31.700 -0.008 0.000 0.838 283 I N -0.969 119.603 120.570 0.003 0.000 2.394 283 I HA -0.064 4.415 4.170 0.514 0.000 0.251 283 I C 0.296 176.392 176.117 -0.035 0.000 1.136 283 I CA 1.327 62.623 61.300 -0.006 0.000 1.425 283 I CB -0.130 37.871 38.000 0.001 0.000 1.079 283 I HN 0.060 nan 8.210 nan 0.000 0.425 284 S N -0.273 115.412 115.700 -0.026 0.000 2.588 284 S HA 0.370 5.149 4.470 0.514 0.000 0.275 284 S C -0.322 174.267 174.600 -0.019 0.000 1.130 284 S CA -0.632 57.552 58.200 -0.027 0.000 0.855 284 S CB 1.922 65.105 63.200 -0.028 0.000 1.116 284 S HN 0.185 nan 8.310 nan 0.000 0.472 285 T N 2.109 116.653 114.554 -0.018 0.000 2.871 285 T HA 0.396 5.054 4.350 0.514 0.000 0.296 285 T C 1.392 176.084 174.700 -0.013 0.000 0.998 285 T CA 1.406 63.498 62.100 -0.014 0.000 1.162 285 T CB -0.086 68.773 68.868 -0.014 0.000 0.947 285 T HN 1.260 nan 8.240 nan 0.000 0.536 286 G N 2.851 111.644 108.800 -0.012 0.000 2.199 286 G HA2 -0.277 3.991 3.960 0.514 0.000 0.254 286 G HA3 -0.277 3.991 3.960 0.514 0.000 0.254 286 G C 0.464 175.357 174.900 -0.012 0.000 0.982 286 G CA 0.218 45.312 45.100 -0.011 0.000 0.632 286 G HN 0.935 nan 8.290 nan 0.000 0.529 287 S N 0.296 115.986 115.700 -0.017 0.000 2.576 287 S HA 0.524 5.302 4.470 0.514 0.000 0.276 287 S C 1.622 176.206 174.600 -0.028 0.000 1.339 287 S CA 0.862 59.049 58.200 -0.022 0.000 1.039 287 S CB 0.989 64.172 63.200 -0.027 0.000 0.902 287 S HN 1.409 nan 8.310 nan 0.000 0.516 288 S N 2.417 118.099 115.700 -0.030 0.000 2.577 288 S HA 0.208 4.987 4.470 0.514 0.000 0.219 288 S C 0.438 174.995 174.600 -0.071 0.000 0.962 288 S CA -0.406 57.772 58.200 -0.036 0.000 0.921 288 S CB 0.044 63.235 63.200 -0.016 0.000 0.789 288 S HN 0.467 nan 8.310 nan 0.000 0.497 289 S N 0.567 116.217 115.700 -0.083 0.000 2.457 289 S HA 0.606 5.385 4.470 0.514 0.000 0.289 289 S C -0.387 174.099 174.600 -0.190 0.000 1.163 289 S CA -0.538 57.583 58.200 -0.132 0.000 1.078 289 S CB 0.334 63.488 63.200 -0.077 0.000 0.987 289 S HN 0.527 nan 8.310 nan 0.000 0.482 290 c N 4.627 122.970 118.600 -0.429 0.000 2.454 290 c HA 0.606 5.485 4.570 0.514 0.000 0.336 290 c C -0.322 173.574 174.090 -0.323 0.000 1.189 290 c CA -0.822 55.222 56.329 -0.476 0.000 1.877 290 c CB 0.660 42.634 42.510 -0.892 0.000 2.348 290 c HN 0.898 nan 8.230 nan 0.000 0.508 291 F N 1.756 121.655 119.950 -0.085 0.000 2.404 291 F HA 0.545 5.370 4.527 0.496 0.000 0.345 291 F C 0.797 176.832 175.800 0.392 0.000 1.110 291 F CA -0.018 58.039 58.000 0.095 0.000 1.130 291 F CB 0.700 39.765 39.000 0.109 0.000 1.129 291 F HN 0.685 nan 8.300 nan 0.000 0.500 292 G N 2.688 111.280 108.800 -0.346 0.000 2.444 292 G HA2 0.396 4.665 3.960 0.514 0.000 0.268 292 G HA3 0.396 4.665 3.960 0.514 0.000 0.268 292 G C 0.716 175.589 174.900 -0.045 0.000 1.203 292 G CA -0.251 44.890 45.100 0.069 0.000 0.835 292 G HN 1.016 nan 8.290 nan 0.000 0.543 293 G N 0.280 109.244 108.800 0.273 0.000 3.042 293 G HA2 0.240 4.509 3.960 0.514 0.000 0.212 293 G HA3 0.240 4.509 3.960 0.514 0.000 0.212 293 G C 0.458 175.219 174.900 -0.232 0.000 1.166 293 G CA -0.141 44.950 45.100 -0.015 0.000 0.767 293 G HN 0.512 nan 8.290 nan 0.000 0.546 294 I N 1.033 121.496 120.570 -0.178 0.000 2.389 294 I HA 0.384 4.862 4.170 0.514 0.000 0.288 294 I C -0.882 175.134 176.117 -0.169 0.000 0.999 294 I CA -0.641 60.424 61.300 -0.392 0.000 1.129 294 I CB 1.880 39.410 38.000 -0.783 0.000 1.288 294 I HN -0.060 nan 8.210 nan 0.000 0.444 295 Q N 3.379 122.967 119.800 -0.353 0.000 2.456 295 Q HA 0.378 5.026 4.340 0.514 0.000 0.283 295 Q C -0.699 175.280 176.000 -0.035 0.000 1.084 295 Q CA -0.752 54.961 55.803 -0.151 0.000 0.801 295 Q CB 2.446 31.068 28.738 -0.193 0.000 1.434 295 Q HN 0.596 nan 8.270 nan 0.000 0.419 296 S N 0.209 115.991 115.700 0.136 0.000 2.562 296 S HA 0.087 4.865 4.470 0.514 0.000 0.281 296 S C 0.834 175.543 174.600 0.181 0.000 1.333 296 S CA 0.237 58.515 58.200 0.129 0.000 1.052 296 S CB 0.319 63.615 63.200 0.160 0.000 0.884 296 S HN 0.604 nan 8.310 nan 0.000 0.506 297 S N 3.549 119.309 115.700 0.100 0.000 2.605 297 S HA 0.364 5.142 4.470 0.514 0.000 0.217 297 S C 0.614 175.228 174.600 0.023 0.000 0.958 297 S CA -0.079 58.160 58.200 0.065 0.000 0.919 297 S CB -0.256 62.947 63.200 0.005 0.000 0.780 297 S HN 0.944 nan 8.310 nan 0.000 0.507 298 A N 1.055 123.899 122.820 0.040 0.000 2.520 298 A HA 0.538 5.166 4.320 0.514 0.000 0.245 298 A C 1.582 179.177 177.584 0.018 0.000 1.072 298 A CA 0.203 52.256 52.037 0.027 0.000 0.761 298 A CB -0.982 18.040 19.000 0.036 0.000 1.004 298 A HN 1.497 nan 8.150 nan 0.000 0.499 299 G N 1.398 110.203 108.800 0.009 0.000 2.184 299 G HA2 -0.340 3.929 3.960 0.514 0.000 0.264 299 G HA3 -0.340 3.929 3.960 0.514 0.000 0.264 299 G C 0.766 175.661 174.900 -0.009 0.000 0.975 299 G CA 1.093 46.195 45.100 0.004 0.000 0.642 299 G HN 1.777 nan 8.290 nan 0.000 0.536 300 I N -2.960 117.593 120.570 -0.028 0.000 3.783 300 I HA 0.537 5.015 4.170 0.514 0.000 0.310 300 I C 1.878 177.974 176.117 -0.035 0.000 1.274 300 I CA 0.844 62.109 61.300 -0.058 0.000 1.294 300 I CB 0.229 38.139 38.000 -0.150 0.000 1.051 300 I HN 1.135 nan 8.210 nan 0.000 0.435 301 G N 2.224 111.013 108.800 -0.017 0.000 2.176 301 G HA2 -0.282 3.986 3.960 0.514 0.000 0.253 301 G HA3 -0.282 3.986 3.960 0.514 0.000 0.253 301 G C -0.032 174.873 174.900 0.008 0.000 0.979 301 G CA 0.454 45.557 45.100 0.005 0.000 0.641 301 G HN 0.532 nan 8.290 nan 0.000 0.530 302 I N 0.175 120.733 120.570 -0.019 0.000 2.775 302 I HA 0.397 4.876 4.170 0.514 0.000 0.295 302 I C -1.174 174.909 176.117 -0.055 0.000 1.287 302 I CA -1.179 60.110 61.300 -0.019 0.000 1.029 302 I CB 1.513 39.508 38.000 -0.008 0.000 1.282 302 I HN 0.003 nan 8.210 nan 0.000 0.426 303 N N 7.211 125.876 118.700 -0.058 0.000 2.530 303 N HA 0.492 5.540 4.740 0.514 0.000 0.273 303 N C -1.057 174.383 175.510 -0.117 0.000 1.173 303 N CA 0.152 53.128 53.050 -0.124 0.000 0.967 303 N CB 1.478 39.853 38.487 -0.188 0.000 1.109 303 N HN 0.394 nan 8.380 nan 0.000 0.453 304 I N 1.981 122.456 120.570 -0.159 0.000 2.468 304 I HA 0.236 4.715 4.170 0.514 0.000 0.284 304 I C -0.664 175.368 176.117 -0.142 0.000 1.038 304 I CA -0.576 60.700 61.300 -0.040 0.000 1.083 304 I CB 0.919 38.949 38.000 0.050 0.000 1.223 304 I HN 0.277 nan 8.210 nan 0.000 0.443 305 F N 5.083 125.088 119.950 0.091 0.000 2.619 305 F HA 0.351 5.178 4.527 0.499 0.000 0.350 305 F C 1.355 177.241 175.800 0.143 0.000 1.259 305 F CA -0.198 57.846 58.000 0.073 0.000 1.204 305 F CB 0.238 39.333 39.000 0.158 0.000 1.556 305 F HN 0.491 nan 8.300 nan 0.000 0.650 306 G N 0.985 109.901 108.800 0.192 0.000 2.494 306 G HA2 0.016 4.285 3.960 0.514 0.000 0.270 306 G HA3 0.016 4.285 3.960 0.514 0.000 0.270 306 G C 0.696 175.725 174.900 0.215 0.000 1.423 306 G CA -0.414 44.812 45.100 0.210 0.000 1.055 306 G HN 0.358 nan 8.290 nan 0.000 0.536 307 D N -1.020 119.515 120.400 0.225 0.000 2.182 307 D HA -0.135 4.814 4.640 0.514 0.000 0.201 307 D C 2.677 179.142 176.300 0.275 0.000 0.986 307 D CA 0.644 54.794 54.000 0.249 0.000 0.847 307 D CB -0.333 40.691 40.800 0.373 0.000 0.942 307 D HN 0.051 nan 8.370 nan 0.000 0.467 308 V N 1.313 121.385 119.914 0.262 0.000 2.324 308 V HA -0.290 4.139 4.120 0.514 0.000 0.250 308 V C 2.462 178.742 176.094 0.310 0.000 1.060 308 V CA 2.061 64.537 62.300 0.295 0.000 1.042 308 V CB -0.656 31.278 31.823 0.185 0.000 0.650 308 V HN 0.235 nan 8.190 nan 0.000 0.450 309 A N -0.653 122.319 122.820 0.254 0.000 1.874 309 A HA -0.009 4.620 4.320 0.514 0.000 0.214 309 A C 2.131 179.979 177.584 0.440 0.000 1.189 309 A CA 1.234 53.485 52.037 0.356 0.000 0.615 309 A CB -0.428 18.683 19.000 0.185 0.000 0.830 309 A HN 0.474 nan 8.150 nan 0.000 0.443 310 L N 0.300 121.728 121.223 0.341 0.000 2.131 310 L HA -0.192 4.456 4.340 0.514 0.000 0.210 310 L C 2.505 179.498 176.870 0.205 0.000 1.092 310 L CA 1.792 56.804 54.840 0.288 0.000 0.759 310 L CB -0.549 41.628 42.059 0.198 0.000 0.903 310 L HN 0.599 nan 8.230 nan 0.000 0.435 311 K N 0.828 121.352 120.400 0.206 0.000 2.442 311 K HA -0.037 4.591 4.320 0.514 0.000 0.198 311 K C 1.730 178.511 176.600 0.301 0.000 1.042 311 K CA 1.095 57.480 56.287 0.164 0.000 0.958 311 K CB -0.119 32.461 32.500 0.134 0.000 0.766 311 K HN 0.187 nan 8.250 nan 0.000 0.474 312 A N 0.900 123.952 122.820 0.386 0.000 2.238 312 A HA 0.371 5.000 4.320 0.514 0.000 0.208 312 A C 0.845 178.552 177.584 0.205 0.000 1.177 312 A CA 0.394 52.626 52.037 0.324 0.000 0.804 312 A CB -0.101 19.043 19.000 0.239 0.000 0.823 312 A HN 0.490 nan 8.150 nan 0.000 0.482 313 A N -1.357 121.591 122.820 0.213 0.000 2.479 313 A HA 0.666 5.294 4.320 0.514 0.000 0.296 313 A C -1.007 176.643 177.584 0.110 0.000 1.121 313 A CA -0.606 51.533 52.037 0.170 0.000 0.743 313 A CB 0.633 19.803 19.000 0.284 0.000 1.323 313 A HN 0.493 nan 8.150 nan 0.000 0.415 314 F N 1.801 121.701 119.950 -0.083 0.000 2.411 314 F HA 0.574 5.413 4.527 0.519 0.000 0.355 314 F C -0.603 174.977 175.800 -0.366 0.000 1.117 314 F CA -0.220 57.673 58.000 -0.179 0.000 1.139 314 F CB 1.088 40.012 39.000 -0.126 0.000 1.120 314 F HN 0.265 nan 8.300 nan 0.000 0.493 315 V N 7.182 126.563 119.914 -0.888 0.000 2.409 315 V HA 0.384 4.813 4.120 0.514 0.000 0.291 315 V C -0.632 174.769 176.094 -1.154 0.000 1.020 315 V CA -0.911 60.761 62.300 -1.046 0.000 0.848 315 V CB 1.445 32.722 31.823 -0.911 0.000 0.990 315 V HN 0.547 nan 8.190 nan 0.000 0.430 316 V N 5.379 124.599 119.914 -1.156 0.000 2.370 316 V HA 0.447 4.875 4.120 0.514 0.000 0.279 316 V C -0.573 174.843 176.094 -1.129 0.000 1.029 316 V CA -0.326 61.430 62.300 -0.906 0.000 0.870 316 V CB 1.163 32.663 31.823 -0.538 0.000 0.984 316 V HN 0.686 nan 8.190 nan 0.000 0.451 317 F N 3.760 122.995 119.950 -1.192 0.000 2.303 317 F HA 0.379 5.205 4.527 0.499 0.000 0.368 317 F C 0.609 175.887 175.800 -0.871 0.000 1.105 317 F CA -0.586 56.461 58.000 -1.589 0.000 1.153 317 F CB 0.569 37.814 39.000 -2.925 0.000 1.362 317 F HN 0.462 nan 8.300 nan 0.000 0.511 318 N N 2.071 120.680 118.700 -0.150 0.000 2.420 318 N HA 0.231 5.279 4.740 0.514 0.000 0.249 318 N C 0.659 176.464 175.510 0.492 0.000 1.033 318 N CA -0.197 52.956 53.050 0.171 0.000 0.944 318 N CB 1.314 39.905 38.487 0.173 0.000 1.113 318 N HN 0.641 nan 8.380 nan 0.000 0.502 319 G N 2.125 111.275 108.800 0.584 0.000 3.591 319 G HA2 0.385 4.654 3.960 0.514 0.000 0.282 319 G HA3 0.385 4.654 3.960 0.514 0.000 0.282 319 G C 0.557 175.670 174.900 0.356 0.000 1.238 319 G CA -0.014 45.480 45.100 0.657 0.000 0.993 319 G HN 0.793 nan 8.290 nan 0.000 0.542 320 A N -0.203 122.777 122.820 0.266 0.000 2.433 320 A HA 0.351 4.980 4.320 0.514 0.000 0.250 320 A C 1.954 179.621 177.584 0.138 0.000 1.113 320 A CA 0.847 52.979 52.037 0.159 0.000 0.794 320 A CB -0.053 19.012 19.000 0.108 0.000 1.067 320 A HN 0.243 nan 8.150 nan 0.000 0.510 321 T N 0.301 114.907 114.554 0.086 0.000 2.653 321 T HA -0.105 4.554 4.350 0.514 0.000 0.268 321 T C 0.861 175.598 174.700 0.061 0.000 1.035 321 T CA 2.160 64.298 62.100 0.063 0.000 1.154 321 T CB -0.399 68.492 68.868 0.038 0.000 0.862 321 T HN 0.703 nan 8.240 nan 0.000 0.441 322 T N 3.600 118.193 114.554 0.064 0.000 2.853 322 T HA 0.391 5.049 4.350 0.514 0.000 0.317 322 T C -2.553 172.214 174.700 0.110 0.000 1.059 322 T CA -1.295 60.842 62.100 0.061 0.000 0.954 322 T CB 1.385 70.278 68.868 0.042 0.000 0.994 322 T HN 0.063 nan 8.240 nan 0.000 0.479 323 P HA 0.232 nan 4.420 nan 0.000 0.267 323 P C 0.012 177.474 177.300 0.271 0.000 1.200 323 P CA -0.100 63.166 63.100 0.276 0.000 0.772 323 P CB 0.517 32.388 31.700 0.285 0.000 0.855 324 T N -0.574 114.188 114.554 0.348 0.000 2.841 324 T HA 0.704 5.362 4.350 0.514 0.000 0.296 324 T C -0.968 173.885 174.700 0.255 0.000 1.166 324 T CA -0.900 61.370 62.100 0.283 0.000 1.007 324 T CB 0.770 69.770 68.868 0.221 0.000 1.253 324 T HN 0.123 nan 8.240 nan 0.000 0.511 325 L N 0.523 121.789 121.223 0.072 0.000 2.346 325 L HA 0.777 5.426 4.340 0.514 0.000 0.274 325 L C 0.407 177.009 176.870 -0.446 0.000 1.007 325 L CA -0.897 53.725 54.840 -0.364 0.000 0.818 325 L CB 2.119 43.852 42.059 -0.544 0.000 1.284 325 L HN 1.079 nan 8.230 nan 0.000 0.424 326 G N 1.693 109.976 108.800 -0.862 0.000 2.452 326 G HA2 0.719 4.988 3.960 0.514 0.000 0.324 326 G HA3 0.719 4.988 3.960 0.514 0.000 0.324 326 G C -1.584 172.675 174.900 -1.068 0.000 1.214 326 G CA -0.244 44.179 45.100 -1.129 0.000 0.947 326 G HN 0.262 nan 8.290 nan 0.000 0.478 327 F N 0.665 120.222 119.950 -0.656 0.000 2.547 327 F HA 0.722 5.549 4.527 0.499 0.000 0.316 327 F C 0.416 175.990 175.800 -0.377 0.000 1.121 327 F CA -0.627 57.092 58.000 -0.468 0.000 0.911 327 F CB 2.733 41.497 39.000 -0.392 0.000 1.179 327 F HN 0.698 nan 8.300 nan 0.000 0.443 328 A N 1.586 124.339 122.820 -0.111 0.000 2.413 328 A HA 0.797 5.426 4.320 0.514 0.000 0.307 328 A C -0.566 177.020 177.584 0.003 0.000 1.087 328 A CA -0.707 51.263 52.037 -0.113 0.000 0.750 328 A CB 1.172 19.988 19.000 -0.307 0.000 1.296 328 A HN 0.618 nan 8.150 nan 0.000 0.423 329 S N 0.366 116.061 115.700 -0.009 0.000 2.600 329 S HA 0.483 5.262 4.470 0.514 0.000 0.265 329 S C 0.222 174.865 174.600 0.072 0.000 1.325 329 S CA -0.031 58.176 58.200 0.012 0.000 1.002 329 S CB 0.437 63.618 63.200 -0.031 0.000 0.921 329 S HN 0.799 nan 8.310 nan 0.000 0.554 330 K N 0.000 120.441 120.400 0.068 0.000 2.780 330 K HA 0.000 4.628 4.320 0.514 0.000 0.191 330 K CA 0.000 56.336 56.287 0.081 0.000 0.838 330 K CB 0.000 32.582 32.500 0.137 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543