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 2d10_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPINVRVTTM DAELEFAIQP NTTGKQLFDQ VVKTVGLREV WFFGLQYVDS DATA SEQUENCE KGYSTWLKLN KKVTQQDVKK ENPLQFKFRA KFFPEDVSEE LIQEITQRLF DATA SEQUENCE FLQVKEAILN DEIYCPPETA VLLASYAVQA KYGDYNKEIH KPGYLANDRL DATA SEQUENCE LPQRVLEQHK LTKEQWEERI QNWHEEHRGM LREDSMMEYL KIAQDLEMYG DATA SEQUENCE VNYFEIKNKK GTELWLGVDA LGLNIYEHDD KLTPKIGFPW SEIRNISFND DATA SEQUENCE KKFVIKPIDK KAPDFVFYAP RLRINKRILA LCMGNHELYM RRRKP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.298 56.287 0.019 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 P HA 0.761 nan 4.420 nan 0.000 0.296 4 P C -0.782 176.539 177.300 0.035 0.000 1.310 4 P CA -0.825 62.292 63.100 0.028 0.000 0.900 4 P CB 0.966 32.682 31.700 0.027 0.000 1.111 5 I N 1.507 122.104 120.570 0.044 0.000 2.330 5 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 5 I C 0.252 176.414 176.117 0.075 0.000 1.001 5 I CA -0.548 60.786 61.300 0.056 0.000 1.193 5 I CB 0.507 38.544 38.000 0.062 0.000 1.345 5 I HN 0.242 nan 8.210 nan 0.000 0.461 6 N N 5.653 124.395 118.700 0.070 0.000 2.497 6 N HA 0.355 5.095 4.740 -0.000 0.000 0.268 6 N C -0.693 174.887 175.510 0.117 0.000 1.171 6 N CA -0.318 52.780 53.050 0.079 0.000 0.948 6 N CB 1.225 39.743 38.487 0.051 0.000 1.069 6 N HN 0.406 nan 8.380 nan 0.000 0.460 7 V N 0.156 120.162 119.914 0.153 0.000 2.876 7 V HA 0.598 4.717 4.120 -0.000 0.000 0.312 7 V C -0.502 175.708 176.094 0.193 0.000 1.085 7 V CA -1.119 61.324 62.300 0.239 0.000 0.945 7 V CB 2.028 34.049 31.823 0.330 0.000 1.017 7 V HN 0.653 nan 8.190 nan 0.000 0.428 8 R N 2.432 123.065 120.500 0.222 0.000 2.439 8 R HA 0.789 5.129 4.340 -0.000 0.000 0.310 8 R C -1.741 174.710 176.300 0.252 0.000 0.955 8 R CA -0.463 55.721 56.100 0.140 0.000 0.853 8 R CB 2.026 32.366 30.300 0.067 0.000 1.171 8 R HN 0.787 nan 8.270 nan 0.000 0.449 9 V N 3.240 123.272 119.914 0.197 0.000 2.398 9 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 9 V C 0.029 176.206 176.094 0.138 0.000 1.026 9 V CA -0.569 61.880 62.300 0.249 0.000 0.868 9 V CB 1.743 33.724 31.823 0.263 0.000 0.982 9 V HN 0.734 nan 8.190 nan 0.000 0.443 10 T N 3.725 118.377 114.554 0.164 0.000 2.770 10 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 10 T C 0.243 175.034 174.700 0.153 0.000 0.988 10 T CA -0.198 61.966 62.100 0.107 0.000 0.957 10 T CB 0.928 69.840 68.868 0.074 0.000 0.930 10 T HN 1.011 nan 8.240 nan 0.000 0.443 11 T N 3.072 117.694 114.554 0.115 0.000 2.814 11 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 11 T C 1.844 176.609 174.700 0.108 0.000 0.998 11 T CA -0.854 61.344 62.100 0.163 0.000 0.935 11 T CB 0.465 69.392 68.868 0.098 0.000 1.167 11 T HN 0.400 nan 8.240 nan 0.000 0.545 12 M N 1.403 121.068 119.600 0.109 0.000 2.279 12 M HA 0.006 4.485 4.480 -0.000 0.000 0.264 12 M C 0.993 177.318 176.300 0.042 0.000 1.062 12 M CA 1.559 56.898 55.300 0.064 0.000 1.099 12 M CB -1.348 31.289 32.600 0.062 0.000 1.394 12 M HN 0.904 nan 8.290 nan 0.000 0.426 13 D N -1.865 118.561 120.400 0.043 0.000 2.556 13 D HA 0.421 5.061 4.640 -0.000 0.000 0.237 13 D C -0.177 176.126 176.300 0.006 0.000 1.296 13 D CA -0.117 53.897 54.000 0.024 0.000 0.807 13 D CB 0.040 40.860 40.800 0.034 0.000 1.084 13 D HN 0.076 nan 8.370 nan 0.000 0.510 14 A N 0.720 123.541 122.820 0.002 0.000 2.539 14 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 14 A C -1.210 176.359 177.584 -0.025 0.000 1.073 14 A CA -0.921 51.102 52.037 -0.023 0.000 0.700 14 A CB 1.536 20.510 19.000 -0.043 0.000 1.296 14 A HN 0.176 nan 8.150 nan 0.000 0.405 15 E N 2.079 122.251 120.200 -0.047 0.000 2.165 15 E HA 0.646 4.996 4.350 -0.000 0.000 0.266 15 E C -1.562 174.965 176.600 -0.122 0.000 0.889 15 E CA -0.589 55.777 56.400 -0.057 0.000 0.756 15 E CB 1.356 31.030 29.700 -0.043 0.000 1.131 15 E HN 0.500 nan 8.360 nan 0.000 0.411 16 L N 2.475 123.599 121.223 -0.165 0.000 2.329 16 L HA 0.456 4.796 4.340 -0.000 0.000 0.279 16 L C -0.165 176.411 176.870 -0.489 0.000 1.014 16 L CA -0.856 53.754 54.840 -0.383 0.000 0.814 16 L CB 1.648 43.464 42.059 -0.404 0.000 1.257 16 L HN 0.587 nan 8.230 nan 0.000 0.424 17 E N 3.280 123.088 120.200 -0.654 0.000 2.155 17 E HA 0.554 4.904 4.350 -0.000 0.000 0.264 17 E C -1.335 174.907 176.600 -0.597 0.000 0.886 17 E CA -0.290 55.841 56.400 -0.448 0.000 0.752 17 E CB 1.732 31.296 29.700 -0.226 0.000 1.133 17 E HN 0.296 nan 8.360 nan 0.000 0.414 18 F N 0.857 120.807 119.950 -0.001 0.000 2.661 18 F HA 0.800 5.327 4.527 -0.000 0.000 0.347 18 F C 0.011 175.813 175.800 0.004 0.000 1.086 18 F CA -1.243 56.750 58.000 -0.012 0.000 1.016 18 F CB 1.521 40.501 39.000 -0.033 0.000 1.368 18 F HN 0.389 nan 8.300 nan 0.000 0.505 19 A N 1.178 124.136 122.820 0.230 0.000 2.422 19 A HA 0.839 5.159 4.320 -0.000 0.000 0.302 19 A C -1.169 176.465 177.584 0.084 0.000 1.041 19 A CA -0.587 51.524 52.037 0.124 0.000 0.708 19 A CB 1.185 20.235 19.000 0.083 0.000 1.257 19 A HN 0.718 nan 8.150 nan 0.000 0.414 20 I N -1.451 119.158 120.570 0.065 0.000 2.846 20 I HA 0.711 4.880 4.170 -0.000 0.000 0.307 20 I C -0.644 175.490 176.117 0.029 0.000 1.053 20 I CA -0.963 60.356 61.300 0.032 0.000 1.050 20 I CB 1.950 39.962 38.000 0.021 0.000 1.239 20 I HN 0.439 nan 8.210 nan 0.000 0.439 21 Q N 2.656 122.465 119.800 0.015 0.000 2.215 21 Q HA 0.413 4.753 4.340 -0.000 0.000 0.256 21 Q C -2.054 173.955 176.000 0.015 0.000 0.972 21 Q CA -2.009 53.803 55.803 0.015 0.000 0.889 21 Q CB 1.725 30.468 28.738 0.008 0.000 1.281 21 Q HN 0.441 nan 8.270 nan 0.000 0.456 22 P HA -0.159 nan 4.420 nan 0.000 0.218 22 P C 0.461 177.768 177.300 0.012 0.000 1.146 22 P CA 1.512 64.621 63.100 0.017 0.000 0.820 22 P CB 0.320 32.029 31.700 0.015 0.000 0.778 23 N N -2.098 116.607 118.700 0.008 0.000 2.353 23 N HA 0.016 4.756 4.740 -0.000 0.000 0.185 23 N C -0.173 175.337 175.510 0.001 0.000 1.098 23 N CA 0.143 53.196 53.050 0.005 0.000 0.872 23 N CB -0.021 38.468 38.487 0.004 0.000 0.970 23 N HN 0.128 nan 8.380 nan 0.000 0.467 24 T N 0.837 115.389 114.554 -0.002 0.000 2.867 24 T HA -0.032 4.318 4.350 -0.000 0.000 0.297 24 T C 0.475 175.167 174.700 -0.012 0.000 0.989 24 T CA 0.584 62.676 62.100 -0.014 0.000 1.159 24 T CB 1.340 70.195 68.868 -0.023 0.000 0.928 24 T HN -0.056 nan 8.240 nan 0.000 0.538 25 T N 1.979 116.526 114.554 -0.012 0.000 2.899 25 T HA 0.452 4.801 4.350 -0.000 0.000 0.284 25 T C 1.768 176.463 174.700 -0.008 0.000 1.004 25 T CA -0.106 61.992 62.100 -0.004 0.000 1.043 25 T CB 0.819 69.689 68.868 0.004 0.000 1.013 25 T HN 0.658 nan 8.240 nan 0.000 0.518 26 G N 2.313 111.117 108.800 0.006 0.000 2.475 26 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 26 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 26 G C 1.484 176.415 174.900 0.053 0.000 1.125 26 G CA 1.183 46.295 45.100 0.019 0.000 0.755 26 G HN 0.664 nan 8.290 nan 0.000 0.565 27 K N 0.327 120.752 120.400 0.042 0.000 2.148 27 K HA 0.012 4.331 4.320 -0.000 0.000 0.204 27 K C 2.518 179.174 176.600 0.094 0.000 1.050 27 K CA 1.303 57.634 56.287 0.073 0.000 0.942 27 K CB -0.247 32.274 32.500 0.036 0.000 0.724 27 K HN 0.419 nan 8.250 nan 0.000 0.446 28 Q N -0.520 119.295 119.800 0.024 0.000 2.049 28 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 28 Q C 1.886 177.836 176.000 -0.084 0.000 0.971 28 Q CA 1.334 57.122 55.803 -0.026 0.000 0.833 28 Q CB -0.210 28.501 28.738 -0.045 0.000 0.896 28 Q HN 0.221 nan 8.270 nan 0.000 0.434 29 L N 0.056 121.219 121.223 -0.100 0.000 2.042 29 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 29 L C 1.970 178.752 176.870 -0.145 0.000 1.076 29 L CA 1.698 56.420 54.840 -0.195 0.000 0.749 29 L CB -0.637 41.279 42.059 -0.239 0.000 0.893 29 L HN 0.224 nan 8.230 nan 0.000 0.432 30 F N 0.314 120.191 119.950 -0.121 0.000 2.134 30 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 30 F C 2.153 177.914 175.800 -0.065 0.000 1.097 30 F CA 1.976 59.963 58.000 -0.022 0.000 1.264 30 F CB -0.289 38.753 39.000 0.070 0.000 1.001 30 F HN 0.196 nan 8.300 nan 0.000 0.479 31 D N -0.213 120.207 120.400 0.034 0.000 2.178 31 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 31 D C 2.091 178.252 176.300 -0.233 0.000 0.974 31 D CA 0.964 54.921 54.000 -0.072 0.000 0.841 31 D CB -0.386 40.426 40.800 0.019 0.000 0.953 31 D HN 0.315 nan 8.370 nan 0.000 0.478 32 Q N 0.768 120.383 119.800 -0.309 0.000 2.050 32 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 32 Q C 2.121 177.829 176.000 -0.487 0.000 0.980 32 Q CA 1.014 56.543 55.803 -0.457 0.000 0.840 32 Q CB -0.465 27.838 28.738 -0.725 0.000 0.898 32 Q HN 0.091 nan 8.270 nan 0.000 0.424 33 V N -0.475 119.133 119.914 -0.511 0.000 2.287 33 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 33 V C 2.304 178.060 176.094 -0.563 0.000 1.053 33 V CA 1.725 63.755 62.300 -0.451 0.000 1.027 33 V CB -0.715 30.785 31.823 -0.539 0.000 0.646 33 V HN 0.228 nan 8.190 nan 0.000 0.447 34 V N -0.634 118.905 119.914 -0.625 0.000 2.407 34 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 34 V C 2.618 178.527 176.094 -0.309 0.000 1.055 34 V CA 1.694 63.682 62.300 -0.520 0.000 1.049 34 V CB -0.571 30.969 31.823 -0.472 0.000 0.662 34 V HN 0.471 nan 8.190 nan 0.000 0.455 35 K N -0.218 120.034 120.400 -0.247 0.000 2.026 35 K HA -0.127 4.192 4.320 -0.000 0.000 0.208 35 K C 2.212 178.733 176.600 -0.133 0.000 1.048 35 K CA 1.914 58.105 56.287 -0.159 0.000 0.929 35 K CB -0.856 31.562 32.500 -0.137 0.000 0.713 35 K HN 0.475 nan 8.250 nan 0.000 0.439 36 T N 1.338 115.816 114.554 -0.127 0.000 2.720 36 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 36 T C 2.002 176.641 174.700 -0.103 0.000 1.037 36 T CA 1.247 63.315 62.100 -0.054 0.000 1.144 36 T CB -0.112 68.810 68.868 0.091 0.000 0.864 36 T HN -0.067 nan 8.240 nan 0.000 0.444 37 V N 0.154 119.956 119.914 -0.187 0.000 2.951 37 V HA 0.235 4.354 4.120 -0.000 0.000 0.255 37 V C 1.981 177.979 176.094 -0.159 0.000 1.088 37 V CA 1.070 63.248 62.300 -0.203 0.000 1.109 37 V CB -0.672 30.945 31.823 -0.344 0.000 0.724 37 V HN 0.735 nan 8.190 nan 0.000 0.471 38 G N 0.655 109.361 108.800 -0.156 0.000 2.137 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 38 G C -0.009 174.827 174.900 -0.107 0.000 1.002 38 G CA 0.430 45.465 45.100 -0.109 0.000 0.702 38 G HN 0.479 nan 8.290 nan 0.000 0.515 39 L N -0.733 120.394 121.223 -0.160 0.000 2.349 39 L HA 0.750 5.090 4.340 -0.000 0.000 0.275 39 L C 1.408 178.207 176.870 -0.119 0.000 1.115 39 L CA -0.689 54.066 54.840 -0.142 0.000 0.820 39 L CB 0.668 42.589 42.059 -0.230 0.000 1.135 39 L HN 0.160 nan 8.230 nan 0.000 0.445 40 R N 1.362 121.807 120.500 -0.091 0.000 2.287 40 R HA 0.121 4.460 4.340 -0.000 0.000 0.197 40 R C 0.065 176.189 176.300 -0.294 0.000 0.900 40 R CA 0.042 56.083 56.100 -0.098 0.000 1.052 40 R CB 0.396 30.684 30.300 -0.020 0.000 1.117 40 R HN 0.605 nan 8.270 nan 0.000 0.568 41 E N 1.808 121.780 120.200 -0.380 0.000 2.467 41 E HA -0.048 4.301 4.350 -0.000 0.000 0.321 41 E C 1.113 177.244 176.600 -0.782 0.000 1.388 41 E CA -0.111 55.688 56.400 -1.002 0.000 1.508 41 E CB 0.409 29.932 29.700 -0.296 0.000 1.250 41 E HN 0.193 nan 8.360 nan 0.000 0.500 42 V N -1.592 117.969 119.914 -0.587 0.000 2.970 42 V HA -0.135 3.985 4.120 -0.000 0.000 0.260 42 V C 1.465 177.687 176.094 0.213 0.000 1.100 42 V CA 0.638 62.990 62.300 0.087 0.000 1.122 42 V CB -0.868 31.119 31.823 0.272 0.000 0.721 42 V HN 0.675 nan 8.190 nan 0.000 0.483 43 W N -0.688 120.682 121.300 0.117 0.000 2.825 43 W HA 0.285 4.945 4.660 -0.000 0.000 0.243 43 W C 1.601 178.035 176.519 -0.141 0.000 1.293 43 W CA -0.131 57.147 57.345 -0.112 0.000 1.403 43 W CB -1.335 27.931 29.460 -0.324 0.000 1.134 43 W HN 0.207 nan 8.180 nan 0.000 0.666 44 F N -1.002 119.030 119.950 0.136 0.000 2.664 44 F HA 0.227 4.754 4.527 -0.000 0.000 0.296 44 F C 0.728 176.335 175.800 -0.322 0.000 1.125 44 F CA -0.257 57.709 58.000 -0.056 0.000 1.444 44 F CB -0.223 38.582 39.000 -0.325 0.000 1.114 44 F HN -0.296 nan 8.300 nan 0.000 0.576 45 F N -0.457 119.590 119.950 0.162 0.000 2.497 45 F HA 0.702 5.229 4.527 -0.001 0.000 0.331 45 F C 0.691 176.514 175.800 0.038 0.000 1.060 45 F CA -0.830 57.140 58.000 -0.049 0.000 0.989 45 F CB 1.083 39.918 39.000 -0.275 0.000 1.245 45 F HN -0.203 nan 8.300 nan 0.000 0.486 46 G N 0.072 109.032 108.800 0.266 0.000 2.682 46 G HA2 0.679 4.639 3.960 -0.000 0.000 0.303 46 G HA3 0.679 4.639 3.960 -0.000 0.000 0.303 46 G C -2.186 173.129 174.900 0.691 0.000 1.341 46 G CA -0.887 44.467 45.100 0.424 0.000 0.784 46 G HN 0.506 nan 8.290 nan 0.000 0.497 47 L N 0.226 121.885 121.223 0.727 0.000 2.346 47 L HA 0.539 4.878 4.340 -0.000 0.000 0.274 47 L C -0.156 177.021 176.870 0.512 0.000 1.007 47 L CA -0.679 54.528 54.840 0.611 0.000 0.818 47 L CB 2.200 44.577 42.059 0.530 0.000 1.284 47 L HN 0.454 nan 8.230 nan 0.000 0.424 48 Q N 2.127 122.073 119.800 0.242 0.000 2.274 48 Q HA 0.562 4.902 4.340 -0.000 0.000 0.260 48 Q C -1.552 174.565 176.000 0.196 0.000 0.974 48 Q CA -0.721 55.044 55.803 -0.064 0.000 0.876 48 Q CB 2.528 31.002 28.738 -0.441 0.000 1.297 48 Q HN 0.508 nan 8.270 nan 0.000 0.446 49 Y N -2.301 117.967 120.300 -0.054 0.000 2.638 49 Y HA 0.763 5.312 4.550 -0.000 0.000 0.339 49 Y C -1.289 174.533 175.900 -0.130 0.000 1.084 49 Y CA -1.447 56.555 58.100 -0.163 0.000 1.068 49 Y CB 0.702 39.029 38.460 -0.222 0.000 1.294 49 Y HN 0.279 nan 8.280 nan 0.000 0.480 50 V N 3.210 123.063 119.914 -0.101 0.000 2.427 50 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 50 V C -0.462 175.645 176.094 0.021 0.000 1.034 50 V CA -0.603 61.618 62.300 -0.131 0.000 0.893 50 V CB 0.941 32.708 31.823 -0.094 0.000 0.982 50 V HN 0.903 nan 8.190 nan 0.000 0.452 51 D N 3.153 123.538 120.400 -0.024 0.000 2.451 51 D HA 0.124 4.764 4.640 -0.000 0.000 0.259 51 D C 1.378 177.718 176.300 0.067 0.000 1.201 51 D CA 0.035 54.120 54.000 0.143 0.000 1.028 51 D CB 0.706 41.610 40.800 0.173 0.000 1.095 51 D HN 0.445 nan 8.370 nan 0.000 0.539 52 S N -0.870 114.880 115.700 0.084 0.000 2.469 52 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 52 S C 1.249 175.845 174.600 -0.006 0.000 0.998 52 S CA 0.637 58.858 58.200 0.035 0.000 0.957 52 S CB -0.475 62.754 63.200 0.048 0.000 0.764 52 S HN 0.523 nan 8.310 nan 0.000 0.514 53 K N 0.523 120.919 120.400 -0.007 0.000 2.400 53 K HA 0.290 4.610 4.320 -0.000 0.000 0.194 53 K C 1.369 177.766 176.600 -0.338 0.000 1.033 53 K CA 0.453 56.680 56.287 -0.101 0.000 1.021 53 K CB 0.026 32.554 32.500 0.047 0.000 0.808 53 K HN 0.540 nan 8.250 nan 0.000 0.505 54 G N 0.692 109.334 108.800 -0.263 0.000 2.184 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 54 G C -0.293 174.421 174.900 -0.309 0.000 0.995 54 G CA -0.492 44.429 45.100 -0.298 0.000 0.651 54 G HN 0.228 nan 8.290 nan 0.000 0.511 55 Y N 1.868 122.127 120.300 -0.069 0.000 2.319 55 Y HA 0.539 5.089 4.550 -0.000 0.000 0.328 55 Y C 1.162 176.952 175.900 -0.184 0.000 1.133 55 Y CA -0.168 57.874 58.100 -0.096 0.000 1.265 55 Y CB 1.295 39.715 38.460 -0.067 0.000 1.218 55 Y HN 0.075 nan 8.280 nan 0.000 0.508 56 S N 2.287 117.971 115.700 -0.028 0.000 2.505 56 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 56 S C -0.252 174.189 174.600 -0.265 0.000 1.274 56 S CA -0.499 57.583 58.200 -0.197 0.000 1.053 56 S CB 0.174 63.263 63.200 -0.185 0.000 0.919 56 S HN 0.601 nan 8.310 nan 0.000 0.490 57 T N 2.517 116.780 114.554 -0.485 0.000 2.893 57 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 57 T C -0.794 173.699 174.700 -0.345 0.000 1.027 57 T CA -0.651 61.189 62.100 -0.433 0.000 0.988 57 T CB 0.646 69.158 68.868 -0.594 0.000 1.043 57 T HN 0.585 nan 8.240 nan 0.000 0.461 58 W N 2.288 123.596 121.300 0.013 0.000 2.266 58 W HA 0.465 5.125 4.660 -0.000 0.000 0.317 58 W C 0.311 177.010 176.519 0.299 0.000 1.310 58 W CA -0.734 56.695 57.345 0.139 0.000 1.207 58 W CB 0.416 29.930 29.460 0.091 0.000 1.199 58 W HN 0.417 nan 8.180 nan 0.000 0.544 59 L N 4.796 126.425 121.223 0.677 0.000 2.455 59 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 59 L C 0.060 177.143 176.870 0.354 0.000 1.174 59 L CA 0.205 55.383 54.840 0.563 0.000 0.869 59 L CB 0.120 42.465 42.059 0.476 0.000 1.130 59 L HN 0.288 nan 8.230 nan 0.000 0.474 60 K N 5.345 125.904 120.400 0.265 0.000 2.276 60 K HA 0.210 4.529 4.320 -0.000 0.000 0.283 60 K C 0.817 177.475 176.600 0.097 0.000 1.044 60 K CA -0.240 56.143 56.287 0.160 0.000 0.944 60 K CB 1.004 33.590 32.500 0.142 0.000 1.012 60 K HN 0.631 nan 8.250 nan 0.000 0.472 61 L N 1.925 123.175 121.223 0.045 0.000 2.068 61 L HA -0.129 4.210 4.340 -0.000 0.000 0.204 61 L C 1.283 178.162 176.870 0.014 0.000 1.076 61 L CA 0.769 55.613 54.840 0.007 0.000 0.753 61 L CB -0.364 41.651 42.059 -0.074 0.000 0.910 61 L HN 0.711 nan 8.230 nan 0.000 0.439 62 N N 0.795 119.503 118.700 0.014 0.000 2.542 62 N HA -0.007 4.733 4.740 -0.000 0.000 0.234 62 N C -0.290 175.233 175.510 0.023 0.000 1.257 62 N CA 0.262 53.320 53.050 0.014 0.000 0.883 62 N CB -0.043 38.450 38.487 0.009 0.000 1.197 62 N HN 0.325 nan 8.380 nan 0.000 0.488 63 K N 0.089 120.506 120.400 0.029 0.000 2.546 63 K HA 0.257 4.576 4.320 -0.000 0.000 0.264 63 K C -0.935 175.680 176.600 0.026 0.000 0.937 63 K CA -0.752 55.554 56.287 0.032 0.000 0.833 63 K CB 2.075 34.604 32.500 0.048 0.000 1.378 63 K HN -0.083 nan 8.250 nan 0.000 0.432 64 K N 1.738 122.150 120.400 0.021 0.000 2.436 64 K HA 0.006 4.326 4.320 -0.000 0.000 0.275 64 K C 1.024 177.631 176.600 0.012 0.000 0.999 64 K CA -0.231 56.065 56.287 0.014 0.000 0.980 64 K CB 0.858 33.367 32.500 0.015 0.000 0.919 64 K HN 0.319 nan 8.250 nan 0.000 0.484 65 V N 2.122 122.039 119.914 0.005 0.000 2.343 65 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 65 V C 2.122 178.219 176.094 0.005 0.000 1.051 65 V CA 2.315 64.618 62.300 0.004 0.000 1.036 65 V CB -0.807 31.025 31.823 0.016 0.000 0.654 65 V HN 0.978 nan 8.190 nan 0.000 0.451 66 T N -1.855 112.709 114.554 0.017 0.000 3.113 66 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 66 T C 1.217 175.927 174.700 0.018 0.000 1.143 66 T CA 0.720 62.831 62.100 0.020 0.000 1.090 66 T CB -0.228 68.655 68.868 0.024 0.000 0.922 66 T HN 0.540 nan 8.240 nan 0.000 0.521 67 Q N 0.319 120.130 119.800 0.017 0.000 2.241 67 Q HA 0.304 4.644 4.340 -0.000 0.000 0.296 67 Q C 0.635 176.658 176.000 0.038 0.000 0.889 67 Q CA -0.111 55.709 55.803 0.028 0.000 1.089 67 Q CB 0.479 29.235 28.738 0.030 0.000 1.195 67 Q HN 0.539 nan 8.270 nan 0.000 0.451 68 Q N -0.144 119.668 119.800 0.022 0.000 2.093 68 Q HA 0.040 4.380 4.340 -0.000 0.000 0.217 68 Q C -0.847 175.210 176.000 0.094 0.000 0.785 68 Q CA -0.110 55.721 55.803 0.047 0.000 1.038 68 Q CB 0.878 29.597 28.738 -0.032 0.000 1.190 68 Q HN 0.288 nan 8.270 nan 0.000 0.468 69 D N 0.553 120.999 120.400 0.076 0.000 2.699 69 D HA -0.142 4.498 4.640 -0.000 0.000 0.239 69 D C -0.934 175.469 176.300 0.172 0.000 1.136 69 D CA 0.251 54.323 54.000 0.120 0.000 0.668 69 D CB -0.908 39.983 40.800 0.152 0.000 1.060 69 D HN 0.032 nan 8.370 nan 0.000 0.429 70 V N 1.145 121.081 119.914 0.038 0.000 2.637 70 V HA 0.012 4.132 4.120 -0.000 0.000 0.296 70 V C 1.324 177.452 176.094 0.058 0.000 1.046 70 V CA -0.118 62.198 62.300 0.026 0.000 1.066 70 V CB 1.291 33.008 31.823 -0.177 0.000 0.968 70 V HN 0.297 nan 8.190 nan 0.000 0.483 71 K N 3.677 124.123 120.400 0.076 0.000 2.466 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 71 K C -0.109 176.490 176.600 -0.002 0.000 1.048 71 K CA -0.002 56.300 56.287 0.025 0.000 1.088 71 K CB 0.106 32.606 32.500 0.000 0.000 0.884 71 K HN 0.524 nan 8.250 nan 0.000 0.478 72 K N 4.830 125.234 120.400 0.006 0.000 2.336 72 K HA 0.032 4.352 4.320 -0.000 0.000 0.290 72 K C -0.700 175.899 176.600 -0.002 0.000 1.067 72 K CA 0.133 56.423 56.287 0.005 0.000 0.962 72 K CB 0.450 32.957 32.500 0.011 0.000 1.008 72 K HN 0.632 nan 8.250 nan 0.000 0.467 73 E N 0.939 121.137 120.200 -0.004 0.000 2.423 73 E HA 0.260 4.610 4.350 -0.000 0.000 0.280 73 E C -1.396 175.207 176.600 0.004 0.000 1.030 73 E CA -1.193 55.204 56.400 -0.005 0.000 0.812 73 E CB 0.941 30.631 29.700 -0.016 0.000 1.313 73 E HN 0.205 nan 8.360 nan 0.000 0.456 74 N N 1.791 120.495 118.700 0.005 0.000 2.511 74 N HA 0.372 5.112 4.740 -0.000 0.000 0.249 74 N C -2.395 173.121 175.510 0.010 0.000 0.971 74 N CA -1.389 51.668 53.050 0.013 0.000 0.938 74 N CB 1.017 39.511 38.487 0.012 0.000 1.131 74 N HN 0.442 nan 8.380 nan 0.000 0.505 75 P HA 0.318 nan 4.420 nan 0.000 0.281 75 P C -0.476 176.842 177.300 0.031 0.000 1.281 75 P CA -0.612 62.511 63.100 0.038 0.000 0.811 75 P CB 1.138 32.870 31.700 0.053 0.000 1.154 76 L N 1.003 122.261 121.223 0.059 0.000 2.453 76 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 76 L C 0.859 177.697 176.870 -0.054 0.000 1.182 76 L CA -0.153 54.682 54.840 -0.008 0.000 0.858 76 L CB -0.082 42.018 42.059 0.069 0.000 1.120 76 L HN 0.254 nan 8.230 nan 0.000 0.474 77 Q N 3.740 123.395 119.800 -0.242 0.000 2.290 77 Q HA 0.527 4.867 4.340 -0.000 0.000 0.259 77 Q C -1.093 174.654 176.000 -0.422 0.000 0.941 77 Q CA -0.122 55.572 55.803 -0.183 0.000 0.912 77 Q CB 1.977 30.653 28.738 -0.104 0.000 1.244 77 Q HN 0.337 nan 8.270 nan 0.000 0.441 78 F N 0.681 120.694 119.950 0.104 0.000 2.565 78 F HA 0.437 4.964 4.527 -0.000 0.000 0.313 78 F C 0.309 176.183 175.800 0.124 0.000 1.091 78 F CA -0.859 57.224 58.000 0.138 0.000 0.915 78 F CB 1.999 41.106 39.000 0.178 0.000 1.208 78 F HN 0.067 nan 8.300 nan 0.000 0.453 79 K N 2.540 123.119 120.400 0.298 0.000 2.274 79 K HA 0.337 4.656 4.320 -0.000 0.000 0.262 79 K C -1.440 175.344 176.600 0.307 0.000 0.961 79 K CA -0.716 55.702 56.287 0.218 0.000 0.833 79 K CB 2.070 34.613 32.500 0.071 0.000 1.102 79 K HN 0.506 nan 8.250 nan 0.000 0.436 80 F N 4.898 124.954 119.950 0.177 0.000 2.413 80 F HA 0.264 4.791 4.527 -0.001 0.000 0.359 80 F C -0.251 175.694 175.800 0.241 0.000 1.122 80 F CA -0.197 57.929 58.000 0.210 0.000 1.160 80 F CB 0.346 39.396 39.000 0.083 0.000 1.146 80 F HN 0.309 nan 8.300 nan 0.000 0.514 81 R N 3.883 124.361 120.500 -0.036 0.000 2.836 81 R HA 0.610 4.949 4.340 -0.000 0.000 0.269 81 R C -1.109 175.181 176.300 -0.017 0.000 1.010 81 R CA -1.199 54.928 56.100 0.043 0.000 0.930 81 R CB 1.417 31.778 30.300 0.101 0.000 1.218 81 R HN 0.617 nan 8.270 nan 0.000 0.473 82 A N 1.439 124.031 122.820 -0.381 0.000 2.409 82 A HA 0.164 4.484 4.320 -0.000 0.000 0.267 82 A C 0.954 178.179 177.584 -0.599 0.000 1.127 82 A CA 0.094 51.551 52.037 -0.965 0.000 0.795 82 A CB 0.282 18.230 19.000 -1.754 0.000 1.061 82 A HN 0.736 nan 8.150 nan 0.000 0.502 83 K N 1.743 121.752 120.400 -0.652 0.000 2.334 83 K HA 0.231 4.551 4.320 -0.000 0.000 0.195 83 K C -0.853 175.211 176.600 -0.893 0.000 1.045 83 K CA 0.549 56.311 56.287 -0.876 0.000 1.004 83 K CB 0.164 31.730 32.500 -1.557 0.000 0.837 83 K HN 0.671 nan 8.250 nan 0.000 0.510 84 F N -0.455 119.317 119.950 -0.296 0.000 2.577 84 F HA 0.434 4.960 4.527 -0.000 0.000 0.318 84 F C -0.621 175.120 175.800 -0.099 0.000 1.065 84 F CA -1.155 56.860 58.000 0.025 0.000 0.929 84 F CB 1.442 40.563 39.000 0.202 0.000 1.237 84 F HN -0.285 nan 8.300 nan 0.000 0.468 85 F N 2.126 122.316 119.950 0.401 0.000 2.540 85 F HA 0.531 5.058 4.527 -0.001 0.000 0.317 85 F C -2.252 173.664 175.800 0.193 0.000 1.104 85 F CA -2.463 55.651 58.000 0.190 0.000 0.913 85 F CB 1.484 40.532 39.000 0.081 0.000 1.170 85 F HN 0.128 nan 8.300 nan 0.000 0.450 86 P HA 0.111 nan 4.420 nan 0.000 0.272 86 P C 0.002 177.446 177.300 0.240 0.000 1.230 86 P CA -0.060 63.159 63.100 0.197 0.000 0.788 86 P CB 1.064 32.731 31.700 -0.056 0.000 0.949 87 E N -0.208 120.127 120.200 0.225 0.000 2.204 87 E HA -0.116 4.233 4.350 -0.000 0.000 0.194 87 E C 0.006 176.677 176.600 0.117 0.000 0.989 87 E CA 1.094 57.606 56.400 0.187 0.000 0.824 87 E CB 0.095 29.890 29.700 0.158 0.000 0.756 87 E HN 0.518 nan 8.360 nan 0.000 0.477 88 D N -1.187 119.261 120.400 0.081 0.000 2.890 88 D HA 0.026 4.666 4.640 -0.000 0.000 0.233 88 D C 0.735 177.032 176.300 -0.005 0.000 1.306 88 D CA -0.329 53.687 54.000 0.027 0.000 0.929 88 D CB 1.867 42.679 40.800 0.021 0.000 1.512 88 D HN -0.136 nan 8.370 nan 0.000 0.568 89 V N 1.533 121.418 119.914 -0.048 0.000 2.407 89 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 89 V C 1.860 177.920 176.094 -0.057 0.000 1.055 89 V CA 1.706 63.948 62.300 -0.097 0.000 1.049 89 V CB -0.861 30.901 31.823 -0.101 0.000 0.662 89 V HN 0.464 nan 8.190 nan 0.000 0.455 90 S N 0.255 115.934 115.700 -0.035 0.000 2.368 90 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 90 S C 1.953 176.556 174.600 0.005 0.000 1.030 90 S CA 1.733 59.922 58.200 -0.019 0.000 0.999 90 S CB -0.368 62.819 63.200 -0.022 0.000 0.844 90 S HN 0.691 nan 8.310 nan 0.000 0.459 91 E N 0.579 120.788 120.200 0.016 0.000 2.385 91 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 91 E C 1.448 178.092 176.600 0.074 0.000 1.013 91 E CA 0.497 56.919 56.400 0.037 0.000 0.866 91 E CB 0.074 29.792 29.700 0.030 0.000 0.832 91 E HN 0.617 nan 8.360 nan 0.000 0.500 92 E N -0.228 120.026 120.200 0.090 0.000 2.421 92 E HA 0.180 4.529 4.350 -0.000 0.000 0.209 92 E C 0.244 176.975 176.600 0.217 0.000 0.871 92 E CA -0.053 56.464 56.400 0.194 0.000 1.064 92 E CB 0.763 30.624 29.700 0.268 0.000 1.075 92 E HN 0.046 nan 8.360 nan 0.000 0.513 93 L N 2.336 123.600 121.223 0.068 0.000 2.315 93 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 93 L C 0.659 177.576 176.870 0.079 0.000 1.088 93 L CA -0.256 54.614 54.840 0.050 0.000 0.899 93 L CB 0.343 42.341 42.059 -0.101 0.000 1.277 93 L HN 0.051 nan 8.230 nan 0.000 0.431 94 I N 0.551 121.195 120.570 0.124 0.000 2.296 94 I HA -0.050 4.120 4.170 -0.000 0.000 0.242 94 I C 1.421 177.585 176.117 0.078 0.000 1.087 94 I CA 0.736 62.095 61.300 0.098 0.000 1.393 94 I CB 0.052 38.123 38.000 0.117 0.000 1.093 94 I HN 0.569 nan 8.210 nan 0.000 0.421 95 Q N 0.865 120.718 119.800 0.089 0.000 2.394 95 Q HA -0.021 4.319 4.340 -0.000 0.000 0.248 95 Q C 1.181 177.223 176.000 0.070 0.000 0.992 95 Q CA 0.063 55.907 55.803 0.069 0.000 0.888 95 Q CB 0.858 29.634 28.738 0.063 0.000 1.257 95 Q HN 0.293 nan 8.270 nan 0.000 0.462 96 E N 1.443 121.673 120.200 0.049 0.000 2.216 96 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 96 E C 1.327 177.966 176.600 0.065 0.000 0.988 96 E CA 0.926 57.352 56.400 0.045 0.000 0.834 96 E CB -0.212 29.500 29.700 0.020 0.000 0.772 96 E HN 0.672 nan 8.360 nan 0.000 0.479 97 I N 1.216 121.822 120.570 0.060 0.000 2.226 97 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 97 I C 1.769 177.970 176.117 0.140 0.000 1.100 97 I CA 1.815 63.154 61.300 0.065 0.000 1.374 97 I CB -0.520 37.487 38.000 0.012 0.000 1.057 97 I HN 0.166 nan 8.210 nan 0.000 0.413 98 T N 0.234 114.898 114.554 0.183 0.000 2.746 98 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 98 T C 1.820 176.761 174.700 0.402 0.000 1.039 98 T CA 1.729 64.043 62.100 0.356 0.000 1.142 98 T CB -0.331 68.735 68.868 0.331 0.000 0.866 98 T HN 0.490 nan 8.240 nan 0.000 0.444 99 Q N 0.511 120.452 119.800 0.235 0.000 2.050 99 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 99 Q C 2.580 178.737 176.000 0.262 0.000 0.980 99 Q CA 1.215 57.139 55.803 0.201 0.000 0.840 99 Q CB -0.170 28.622 28.738 0.090 0.000 0.898 99 Q HN 0.388 nan 8.270 nan 0.000 0.424 100 R N 0.702 121.322 120.500 0.201 0.000 2.080 100 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 100 R C 2.264 178.742 176.300 0.296 0.000 1.137 100 R CA 1.243 57.473 56.100 0.216 0.000 0.943 100 R CB -0.243 30.133 30.300 0.127 0.000 0.846 100 R HN 0.220 nan 8.270 nan 0.000 0.431 101 L N -0.467 120.917 121.223 0.268 0.000 2.079 101 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 101 L C 2.277 179.280 176.870 0.222 0.000 1.081 101 L CA 1.341 56.329 54.840 0.247 0.000 0.752 101 L CB -0.489 41.736 42.059 0.275 0.000 0.896 101 L HN 0.206 nan 8.230 nan 0.000 0.433 102 F N -0.536 119.547 119.950 0.221 0.000 2.084 102 F HA -0.239 4.287 4.527 -0.001 0.000 0.296 102 F C 2.449 178.361 175.800 0.187 0.000 1.111 102 F CA 1.655 59.754 58.000 0.164 0.000 1.224 102 F CB -0.544 38.529 39.000 0.121 0.000 0.991 102 F HN -0.064 nan 8.300 nan 0.000 0.471 103 F N 0.915 121.019 119.950 0.256 0.000 2.063 103 F HA -0.309 4.217 4.527 -0.001 0.000 0.298 103 F C 1.981 177.770 175.800 -0.019 0.000 1.109 103 F CA 1.875 59.919 58.000 0.074 0.000 1.212 103 F CB -0.840 38.156 39.000 -0.007 0.000 0.973 103 F HN -0.109 nan 8.300 nan 0.000 0.480 104 L N -0.191 120.955 121.223 -0.129 0.000 2.046 104 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 104 L C 2.685 179.444 176.870 -0.185 0.000 1.077 104 L CA 1.817 56.498 54.840 -0.266 0.000 0.747 104 L CB -0.860 41.194 42.059 -0.009 0.000 0.896 104 L HN 0.348 nan 8.230 nan 0.000 0.432 105 Q N -0.151 119.612 119.800 -0.061 0.000 2.046 105 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 105 Q C 2.259 178.259 176.000 -0.000 0.000 0.975 105 Q CA 1.674 57.458 55.803 -0.032 0.000 0.836 105 Q CB 0.118 28.826 28.738 -0.050 0.000 0.896 105 Q HN 0.321 nan 8.270 nan 0.000 0.428 106 V N 1.179 121.132 119.914 0.065 0.000 2.358 106 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 106 V C 2.361 178.492 176.094 0.062 0.000 1.047 106 V CA 2.102 64.491 62.300 0.149 0.000 1.035 106 V CB -0.603 31.441 31.823 0.369 0.000 0.658 106 V HN 0.380 nan 8.190 nan 0.000 0.452 107 K N 0.239 120.553 120.400 -0.144 0.000 2.032 107 K HA -0.281 4.038 4.320 -0.000 0.000 0.209 107 K C 2.255 178.788 176.600 -0.111 0.000 1.048 107 K CA 2.177 58.338 56.287 -0.209 0.000 0.927 107 K CB -0.233 31.834 32.500 -0.723 0.000 0.712 107 K HN 0.559 nan 8.250 nan 0.000 0.441 108 E N -0.321 119.801 120.200 -0.130 0.000 2.085 108 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 108 E C 1.724 178.294 176.600 -0.050 0.000 0.994 108 E CA 1.149 57.499 56.400 -0.083 0.000 0.801 108 E CB -0.140 29.516 29.700 -0.074 0.000 0.743 108 E HN 0.464 nan 8.360 nan 0.000 0.453 109 A N 0.595 123.396 122.820 -0.031 0.000 2.015 109 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 109 A C 2.066 179.633 177.584 -0.028 0.000 1.163 109 A CA 0.804 52.825 52.037 -0.027 0.000 0.646 109 A CB -0.347 18.643 19.000 -0.018 0.000 0.806 109 A HN 0.298 nan 8.150 nan 0.000 0.448 110 I N -0.956 119.609 120.570 -0.008 0.000 2.333 110 I HA -0.152 4.018 4.170 -0.000 0.000 0.246 110 I C 1.967 178.054 176.117 -0.050 0.000 1.106 110 I CA 0.567 61.854 61.300 -0.021 0.000 1.411 110 I CB -0.101 37.915 38.000 0.026 0.000 1.082 110 I HN 0.193 nan 8.210 nan 0.000 0.420 111 L N 0.477 121.673 121.223 -0.045 0.000 2.156 111 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 111 L C 1.732 178.564 176.870 -0.063 0.000 1.095 111 L CA 1.557 56.361 54.840 -0.061 0.000 0.770 111 L CB -1.141 40.883 42.059 -0.058 0.000 0.914 111 L HN 0.232 nan 8.230 nan 0.000 0.439 112 N N 0.194 118.861 118.700 -0.056 0.000 2.449 112 N HA -0.060 4.680 4.740 -0.000 0.000 0.191 112 N C -0.174 175.302 175.510 -0.056 0.000 1.161 112 N CA 0.337 53.355 53.050 -0.054 0.000 0.863 112 N CB -0.226 38.231 38.487 -0.050 0.000 0.980 112 N HN 0.267 nan 8.380 nan 0.000 0.458 113 D N -0.867 119.497 120.400 -0.060 0.000 3.012 113 D HA -0.194 4.446 4.640 -0.000 0.000 0.222 113 D C 0.670 176.932 176.300 -0.064 0.000 1.167 113 D CA 0.875 54.840 54.000 -0.057 0.000 0.854 113 D CB -1.031 39.740 40.800 -0.048 0.000 1.107 113 D HN 0.444 nan 8.370 nan 0.000 0.421 114 E N -0.374 119.784 120.200 -0.069 0.000 2.170 114 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 114 E C 0.654 177.201 176.600 -0.088 0.000 0.981 114 E CA 0.575 56.922 56.400 -0.089 0.000 0.830 114 E CB 0.496 30.149 29.700 -0.078 0.000 0.775 114 E HN 0.433 nan 8.360 nan 0.000 0.470 115 I N 1.622 122.158 120.570 -0.057 0.000 2.339 115 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 115 I C -0.497 175.610 176.117 -0.017 0.000 0.994 115 I CA -0.983 60.298 61.300 -0.031 0.000 1.191 115 I CB 0.702 38.695 38.000 -0.010 0.000 1.343 115 I HN 0.029 nan 8.210 nan 0.000 0.458 116 Y N 7.123 127.359 120.300 -0.107 0.000 2.610 116 Y HA 0.187 4.737 4.550 -0.000 0.000 0.332 116 Y C -0.197 175.662 175.900 -0.068 0.000 1.201 116 Y CA -0.050 57.990 58.100 -0.099 0.000 1.465 116 Y CB 0.760 39.149 38.460 -0.120 0.000 1.283 116 Y HN 0.643 nan 8.280 nan 0.000 0.563 117 C N 10.564 129.260 119.300 -1.007 0.000 2.607 117 C HA 0.525 4.985 4.460 -0.000 0.000 0.350 117 C C -2.595 171.851 174.990 -0.908 0.000 1.101 117 C CA -1.770 56.769 59.018 -0.798 0.000 1.282 117 C CB 0.560 28.072 27.740 -0.381 0.000 1.825 117 C HN 0.843 nan 8.230 nan 0.000 0.460 118 P HA 0.287 nan 4.420 nan 0.000 0.272 118 P C -2.294 174.910 177.300 -0.161 0.000 1.240 118 P CA -0.788 62.136 63.100 -0.293 0.000 0.791 118 P CB 0.393 32.061 31.700 -0.054 0.000 0.978 119 P HA -0.177 nan 4.420 nan 0.000 0.213 119 P C 1.527 178.831 177.300 0.006 0.000 1.170 119 P CA 1.637 64.727 63.100 -0.018 0.000 0.898 119 P CB -0.060 31.720 31.700 0.133 0.000 0.787 120 E N -0.651 119.586 120.200 0.061 0.000 2.070 120 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 120 E C 2.052 178.654 176.600 0.005 0.000 1.004 120 E CA 1.616 58.067 56.400 0.085 0.000 0.805 120 E CB -1.514 28.250 29.700 0.107 0.000 0.744 120 E HN 0.268 nan 8.360 nan 0.000 0.451 121 T N 1.403 115.925 114.554 -0.053 0.000 2.720 121 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 121 T C 1.956 176.555 174.700 -0.168 0.000 1.037 121 T CA 1.672 63.697 62.100 -0.125 0.000 1.144 121 T CB -0.306 68.481 68.868 -0.136 0.000 0.864 121 T HN 0.310 nan 8.240 nan 0.000 0.444 122 A N 1.031 123.753 122.820 -0.164 0.000 1.908 122 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 122 A C 2.609 180.115 177.584 -0.130 0.000 1.181 122 A CA 1.538 53.470 52.037 -0.174 0.000 0.627 122 A CB -1.108 17.763 19.000 -0.215 0.000 0.818 122 A HN 0.357 nan 8.150 nan 0.000 0.445 123 V N -0.337 119.528 119.914 -0.082 0.000 2.295 123 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 123 V C 2.503 178.534 176.094 -0.106 0.000 1.049 123 V CA 2.024 64.323 62.300 -0.001 0.000 1.024 123 V CB -0.799 31.127 31.823 0.172 0.000 0.648 123 V HN 0.605 nan 8.190 nan 0.000 0.447 124 L N -0.465 120.593 121.223 -0.274 0.000 2.046 124 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 124 L C 2.185 178.863 176.870 -0.321 0.000 1.077 124 L CA 1.815 56.295 54.840 -0.600 0.000 0.747 124 L CB -0.539 41.114 42.059 -0.676 0.000 0.896 124 L HN 0.196 nan 8.230 nan 0.000 0.432 125 L N -0.683 120.428 121.223 -0.186 0.000 2.017 125 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 125 L C 2.694 179.682 176.870 0.197 0.000 1.073 125 L CA 1.284 56.059 54.840 -0.109 0.000 0.745 125 L CB -0.952 40.866 42.059 -0.403 0.000 0.894 125 L HN 0.395 nan 8.230 nan 0.000 0.432 126 A N -0.880 121.997 122.820 0.094 0.000 1.908 126 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 126 A C 2.530 180.190 177.584 0.126 0.000 1.181 126 A CA 2.164 54.276 52.037 0.125 0.000 0.627 126 A CB -0.845 18.176 19.000 0.034 0.000 0.818 126 A HN 0.390 nan 8.150 nan 0.000 0.445 127 S N -1.610 114.117 115.700 0.045 0.000 2.374 127 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 127 S C 1.849 176.521 174.600 0.120 0.000 1.037 127 S CA 1.880 60.111 58.200 0.052 0.000 1.024 127 S CB -0.539 62.618 63.200 -0.070 0.000 0.861 127 S HN 0.675 nan 8.310 nan 0.000 0.456 128 Y N 1.008 121.442 120.300 0.224 0.000 2.314 128 Y HA 0.099 4.648 4.550 -0.000 0.000 0.293 128 Y C 2.675 178.713 175.900 0.229 0.000 1.129 128 Y CA 0.531 58.735 58.100 0.174 0.000 1.201 128 Y CB -0.408 38.134 38.460 0.136 0.000 0.999 128 Y HN 0.375 nan 8.280 nan 0.000 0.541 129 A N -0.312 122.783 122.820 0.458 0.000 1.902 129 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 129 A C 2.311 180.044 177.584 0.249 0.000 1.181 129 A CA 1.843 54.107 52.037 0.378 0.000 0.623 129 A CB -1.118 18.059 19.000 0.295 0.000 0.818 129 A HN 0.244 nan 8.150 nan 0.000 0.443 130 V N -0.203 119.818 119.914 0.179 0.000 2.307 130 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 130 V C 2.749 178.889 176.094 0.077 0.000 1.045 130 V CA 2.353 64.707 62.300 0.090 0.000 1.024 130 V CB -0.724 30.986 31.823 -0.189 0.000 0.651 130 V HN 0.707 nan 8.190 nan 0.000 0.449 131 Q N 0.646 120.541 119.800 0.158 0.000 2.096 131 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 131 Q C 2.081 178.216 176.000 0.226 0.000 0.982 131 Q CA 2.321 58.318 55.803 0.323 0.000 0.850 131 Q CB -0.602 28.401 28.738 0.441 0.000 0.901 131 Q HN 0.605 nan 8.270 nan 0.000 0.422 132 A N 0.271 123.180 122.820 0.147 0.000 1.898 132 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 132 A C 2.063 179.669 177.584 0.038 0.000 1.181 132 A CA 1.690 53.743 52.037 0.027 0.000 0.620 132 A CB -0.534 18.379 19.000 -0.145 0.000 0.819 132 A HN 0.399 nan 8.150 nan 0.000 0.442 133 K N -2.035 118.408 120.400 0.071 0.000 2.044 133 K HA -0.065 4.254 4.320 -0.000 0.000 0.204 133 K C 1.660 178.201 176.600 -0.097 0.000 1.049 133 K CA 1.304 57.567 56.287 -0.040 0.000 0.945 133 K CB -0.221 32.225 32.500 -0.091 0.000 0.724 133 K HN 0.499 nan 8.250 nan 0.000 0.440 134 Y N 0.106 120.452 120.300 0.076 0.000 2.503 134 Y HA 0.172 4.722 4.550 -0.000 0.000 0.278 134 Y C 1.233 177.258 175.900 0.209 0.000 1.111 134 Y CA 0.617 58.798 58.100 0.135 0.000 1.270 134 Y CB 0.605 39.094 38.460 0.049 0.000 1.063 134 Y HN 0.402 nan 8.280 nan 0.000 0.548 135 G N 0.459 109.460 108.800 0.334 0.000 2.693 135 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 135 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 135 G C -1.104 174.045 174.900 0.415 0.000 1.354 135 G CA -0.557 44.724 45.100 0.303 0.000 0.873 135 G HN 0.132 nan 8.290 nan 0.000 0.562 136 D N -0.260 120.313 120.400 0.289 0.000 2.506 136 D HA 0.331 4.970 4.640 -0.000 0.000 0.234 136 D C 0.660 177.105 176.300 0.241 0.000 1.143 136 D CA 0.393 54.529 54.000 0.226 0.000 0.871 136 D CB 0.142 41.029 40.800 0.144 0.000 1.190 136 D HN 0.598 nan 8.370 nan 0.000 0.459 137 Y N 2.312 122.523 120.300 -0.149 0.000 2.712 137 Y HA 0.040 4.589 4.550 -0.001 0.000 0.333 137 Y C 0.126 176.074 175.900 0.079 0.000 1.225 137 Y CA 0.386 58.392 58.100 -0.156 0.000 1.499 137 Y CB 0.380 38.572 38.460 -0.447 0.000 1.288 137 Y HN 0.254 nan 8.280 nan 0.000 0.575 138 N N 5.289 123.643 118.700 -0.578 0.000 2.549 138 N HA 0.102 4.842 4.740 -0.000 0.000 0.290 138 N C -0.026 174.987 175.510 -0.830 0.000 1.122 138 N CA -0.525 52.176 53.050 -0.581 0.000 0.885 138 N CB 1.596 39.829 38.487 -0.424 0.000 1.455 138 N HN 0.729 nan 8.380 nan 0.000 0.521 139 K N 1.793 121.847 120.400 -0.577 0.000 2.152 139 K HA -0.078 4.241 4.320 -0.000 0.000 0.206 139 K C 1.381 177.823 176.600 -0.263 0.000 1.048 139 K CA 1.439 57.525 56.287 -0.335 0.000 0.933 139 K CB 0.190 32.649 32.500 -0.068 0.000 0.721 139 K HN 0.647 nan 8.250 nan 0.000 0.447 140 E N -0.354 119.694 120.200 -0.253 0.000 2.107 140 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 140 E C 1.689 178.149 176.600 -0.234 0.000 0.982 140 E CA 1.165 57.451 56.400 -0.191 0.000 0.809 140 E CB 0.094 29.703 29.700 -0.150 0.000 0.756 140 E HN 0.330 nan 8.360 nan 0.000 0.459 141 I N -0.795 119.542 120.570 -0.389 0.000 2.628 141 I HA -0.097 4.073 4.170 -0.000 0.000 0.255 141 I C 0.671 176.528 176.117 -0.433 0.000 1.119 141 I CA 0.475 61.520 61.300 -0.425 0.000 1.448 141 I CB 0.020 37.677 38.000 -0.572 0.000 1.133 141 I HN 0.024 nan 8.210 nan 0.000 0.438 142 H N 3.047 121.843 119.070 -0.457 0.000 2.638 142 H HA 0.166 4.722 4.556 -0.000 0.000 0.232 142 H C -0.121 174.908 175.328 -0.498 0.000 1.756 142 H CA -0.599 54.977 56.048 -0.788 0.000 1.234 142 H CB -0.280 28.601 29.762 -1.468 0.000 1.616 142 H HN 0.244 nan 8.280 nan 0.000 0.510 143 K N 0.778 121.119 120.400 -0.098 0.000 2.276 143 K HA 0.175 4.495 4.320 -0.000 0.000 0.259 143 K C -2.490 174.223 176.600 0.189 0.000 1.001 143 K CA -1.906 54.402 56.287 0.035 0.000 0.927 143 K CB -0.067 32.448 32.500 0.025 0.000 0.969 143 K HN 0.080 nan 8.250 nan 0.000 0.490 144 P HA -0.109 nan 4.420 nan 0.000 0.263 144 P C 0.674 178.091 177.300 0.195 0.000 1.175 144 P CA 1.117 64.349 63.100 0.219 0.000 0.761 144 P CB 0.304 32.082 31.700 0.129 0.000 0.794 145 G N 2.675 111.583 108.800 0.181 0.000 2.194 145 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.236 145 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.236 145 G C 0.670 175.642 174.900 0.120 0.000 0.987 145 G CA 0.290 45.457 45.100 0.112 0.000 0.635 145 G HN 0.633 nan 8.290 nan 0.000 0.520 146 Y N 0.180 120.510 120.300 0.049 0.000 2.483 146 Y HA 0.448 4.998 4.550 -0.001 0.000 0.291 146 Y C 1.928 177.829 175.900 0.002 0.000 1.143 146 Y CA 1.193 59.319 58.100 0.044 0.000 1.289 146 Y CB -0.100 38.394 38.460 0.057 0.000 0.983 146 Y HN 0.245 nan 8.280 nan 0.000 0.556 147 L N 0.530 121.448 121.223 -0.509 0.000 2.769 147 L HA 0.397 4.737 4.340 -0.000 0.000 0.240 147 L C 2.242 179.024 176.870 -0.147 0.000 1.163 147 L CA 0.245 54.823 54.840 -0.436 0.000 0.962 147 L CB -0.053 41.629 42.059 -0.628 0.000 1.258 147 L HN 0.367 nan 8.230 nan 0.000 0.513 148 A N 0.306 123.088 122.820 -0.063 0.000 2.015 148 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 148 A C 1.709 179.299 177.584 0.009 0.000 1.163 148 A CA 1.498 53.529 52.037 -0.010 0.000 0.646 148 A CB -0.321 18.689 19.000 0.018 0.000 0.806 148 A HN 0.414 nan 8.150 nan 0.000 0.448 149 N N 0.429 119.146 118.700 0.029 0.000 2.320 149 N HA 0.162 4.902 4.740 -0.000 0.000 0.237 149 N C -1.545 173.991 175.510 0.044 0.000 1.129 149 N CA -0.160 52.914 53.050 0.040 0.000 0.854 149 N CB -0.077 38.444 38.487 0.057 0.000 1.083 149 N HN 0.373 nan 8.380 nan 0.000 0.504 150 D N -0.516 119.901 120.400 0.028 0.000 2.362 150 D HA 0.252 4.891 4.640 -0.000 0.000 0.247 150 D C -0.473 175.827 176.300 0.000 0.000 1.050 150 D CA -0.521 53.498 54.000 0.032 0.000 0.839 150 D CB 1.665 42.498 40.800 0.054 0.000 1.283 150 D HN -0.018 nan 8.370 nan 0.000 0.477 151 R N 3.199 123.696 120.500 -0.004 0.000 2.205 151 R HA 0.287 4.627 4.340 -0.000 0.000 0.342 151 R C -0.028 176.254 176.300 -0.030 0.000 1.058 151 R CA -0.072 56.013 56.100 -0.026 0.000 0.904 151 R CB 0.133 30.415 30.300 -0.030 0.000 1.089 151 R HN 0.585 nan 8.270 nan 0.000 0.471 152 L N 4.207 125.402 121.223 -0.047 0.000 2.577 152 L HA 0.269 4.609 4.340 -0.000 0.000 0.225 152 L C 0.121 176.944 176.870 -0.078 0.000 1.053 152 L CA 0.200 55.015 54.840 -0.042 0.000 0.866 152 L CB 0.368 42.404 42.059 -0.039 0.000 1.132 152 L HN 0.460 nan 8.230 nan 0.000 0.486 153 L N 0.525 121.664 121.223 -0.141 0.000 2.354 153 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 153 L C -2.332 174.423 176.870 -0.192 0.000 1.005 153 L CA -1.968 52.739 54.840 -0.221 0.000 0.819 153 L CB 1.986 43.797 42.059 -0.413 0.000 1.311 153 L HN -0.229 nan 8.230 nan 0.000 0.423 154 P HA 0.024 nan 4.420 nan 0.000 0.269 154 P C -0.225 176.980 177.300 -0.159 0.000 1.209 154 P CA -0.235 62.774 63.100 -0.151 0.000 0.776 154 P CB 1.072 32.681 31.700 -0.151 0.000 0.876 155 Q N 2.297 122.032 119.800 -0.109 0.000 2.135 155 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 155 Q C 2.247 178.205 176.000 -0.070 0.000 0.981 155 Q CA 1.860 57.612 55.803 -0.085 0.000 0.856 155 Q CB -0.563 28.142 28.738 -0.055 0.000 0.902 155 Q HN 0.284 nan 8.270 nan 0.000 0.425 156 R N -1.070 119.397 120.500 -0.056 0.000 2.133 156 R HA -0.142 4.197 4.340 -0.000 0.000 0.247 156 R C 1.925 178.214 176.300 -0.017 0.000 1.151 156 R CA 1.631 57.721 56.100 -0.018 0.000 0.971 156 R CB -0.535 29.772 30.300 0.011 0.000 0.866 156 R HN 0.219 nan 8.270 nan 0.000 0.447 157 V N 0.210 120.062 119.914 -0.104 0.000 2.379 157 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 157 V C 2.091 178.094 176.094 -0.153 0.000 1.044 157 V CA 1.614 63.817 62.300 -0.161 0.000 1.036 157 V CB -0.353 31.226 31.823 -0.406 0.000 0.664 157 V HN 0.307 nan 8.190 nan 0.000 0.453 158 L N -0.276 120.813 121.223 -0.224 0.000 2.362 158 L HA -0.142 4.197 4.340 -0.000 0.000 0.219 158 L C 2.284 179.206 176.870 0.087 0.000 1.134 158 L CA 1.299 56.065 54.840 -0.123 0.000 0.807 158 L CB -0.463 41.510 42.059 -0.144 0.000 0.927 158 L HN 0.437 nan 8.230 nan 0.000 0.447 159 E N -0.302 119.942 120.200 0.073 0.000 2.201 159 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 159 E C 2.093 178.763 176.600 0.117 0.000 0.957 159 E CA 0.445 56.896 56.400 0.086 0.000 0.858 159 E CB 0.131 29.857 29.700 0.043 0.000 0.816 159 E HN 0.569 nan 8.360 nan 0.000 0.475 160 Q N 0.059 119.946 119.800 0.145 0.000 2.297 160 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 160 Q C 0.316 176.346 176.000 0.051 0.000 0.962 160 Q CA 0.962 56.822 55.803 0.095 0.000 0.879 160 Q CB -0.101 28.695 28.738 0.098 0.000 0.947 160 Q HN 0.260 nan 8.270 nan 0.000 0.462 161 H N 0.175 119.366 119.070 0.202 0.000 2.559 161 H HA 0.193 4.749 4.556 -0.000 0.000 0.343 161 H C 0.271 175.679 175.328 0.133 0.000 1.209 161 H CA -0.571 55.597 56.048 0.200 0.000 1.287 161 H CB 1.396 31.371 29.762 0.355 0.000 1.650 161 H HN 0.061 nan 8.280 nan 0.000 0.567 162 K N 0.439 120.947 120.400 0.181 0.000 2.361 162 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 162 K C -0.203 176.421 176.600 0.041 0.000 1.039 162 K CA 0.228 56.565 56.287 0.083 0.000 1.001 162 K CB -0.144 32.374 32.500 0.030 0.000 0.795 162 K HN 0.167 nan 8.250 nan 0.000 0.495 163 L N 2.964 124.172 121.223 -0.025 0.000 2.525 163 L HA 0.025 4.365 4.340 -0.000 0.000 0.278 163 L C 0.737 177.555 176.870 -0.086 0.000 1.218 163 L CA 0.398 55.068 54.840 -0.284 0.000 0.878 163 L CB 0.226 41.666 42.059 -1.032 0.000 1.127 163 L HN 0.365 nan 8.230 nan 0.000 0.492 164 T N -0.533 113.972 114.554 -0.081 0.000 2.828 164 T HA 0.181 4.531 4.350 -0.000 0.000 0.290 164 T C 1.098 175.890 174.700 0.154 0.000 1.019 164 T CA -0.563 61.566 62.100 0.048 0.000 1.031 164 T CB 0.914 69.792 68.868 0.016 0.000 1.001 164 T HN 0.581 nan 8.240 nan 0.000 0.531 165 K N 0.887 121.405 120.400 0.197 0.000 2.044 165 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 165 K C 2.248 178.948 176.600 0.167 0.000 1.049 165 K CA 2.135 58.555 56.287 0.221 0.000 0.927 165 K CB -0.304 32.267 32.500 0.119 0.000 0.713 165 K HN 0.774 nan 8.250 nan 0.000 0.443 166 E N 0.528 120.780 120.200 0.086 0.000 2.110 166 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 166 E C 2.080 178.697 176.600 0.029 0.000 0.988 166 E CA 1.371 57.800 56.400 0.050 0.000 0.804 166 E CB -0.404 29.314 29.700 0.031 0.000 0.745 166 E HN 0.560 nan 8.360 nan 0.000 0.458 167 Q N -0.027 119.761 119.800 -0.020 0.000 2.084 167 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 167 Q C 2.024 177.959 176.000 -0.108 0.000 0.978 167 Q CA 1.455 57.190 55.803 -0.114 0.000 0.844 167 Q CB -0.269 28.331 28.738 -0.231 0.000 0.898 167 Q HN 0.387 nan 8.270 nan 0.000 0.426 168 W N 1.213 122.496 121.300 -0.029 0.000 2.358 168 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 168 W C 1.991 178.488 176.519 -0.037 0.000 1.208 168 W CA 0.795 58.117 57.345 -0.038 0.000 1.274 168 W CB 0.094 29.530 29.460 -0.040 0.000 1.138 168 W HN 0.208 nan 8.180 nan 0.000 0.515 169 E N -0.029 120.283 120.200 0.187 0.000 2.150 169 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 169 E C 1.851 178.476 176.600 0.041 0.000 0.985 169 E CA 1.352 57.788 56.400 0.060 0.000 0.814 169 E CB -0.189 29.507 29.700 -0.006 0.000 0.752 169 E HN 0.416 nan 8.360 nan 0.000 0.466 170 E N 1.004 121.231 120.200 0.044 0.000 2.047 170 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 170 E C 2.073 178.686 176.600 0.022 0.000 0.987 170 E CA 0.702 57.118 56.400 0.027 0.000 0.799 170 E CB 0.201 29.898 29.700 -0.006 0.000 0.752 170 E HN 0.002 nan 8.360 nan 0.000 0.449 171 R N 0.369 120.889 120.500 0.033 0.000 2.091 171 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 171 R C 2.443 178.828 176.300 0.142 0.000 1.136 171 R CA 1.387 57.524 56.100 0.062 0.000 0.959 171 R CB -0.641 29.721 30.300 0.103 0.000 0.856 171 R HN 0.402 nan 8.270 nan 0.000 0.437 172 I N 0.701 121.366 120.570 0.159 0.000 2.286 172 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 172 I C 2.874 179.079 176.117 0.147 0.000 1.104 172 I CA 1.005 62.401 61.300 0.162 0.000 1.397 172 I CB -0.385 37.669 38.000 0.089 0.000 1.072 172 I HN 0.225 nan 8.210 nan 0.000 0.417 173 Q N 1.251 121.116 119.800 0.109 0.000 2.061 173 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 173 Q C 1.975 177.979 176.000 0.006 0.000 0.984 173 Q CA 1.922 57.820 55.803 0.159 0.000 0.846 173 Q CB -0.028 28.834 28.738 0.208 0.000 0.902 173 Q HN 0.480 nan 8.270 nan 0.000 0.421 174 N N -0.154 118.513 118.700 -0.054 0.000 2.094 174 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 174 N C 1.200 176.573 175.510 -0.228 0.000 1.023 174 N CA 1.442 54.380 53.050 -0.187 0.000 0.857 174 N CB -0.597 37.763 38.487 -0.213 0.000 1.013 174 N HN 0.414 nan 8.380 nan 0.000 0.426 175 W N 0.786 121.979 121.300 -0.178 0.000 2.409 175 W HA -0.046 4.614 4.660 -0.000 0.000 0.299 175 W C 2.557 178.774 176.519 -0.504 0.000 1.203 175 W CA 0.851 58.014 57.345 -0.303 0.000 1.298 175 W CB -0.443 28.889 29.460 -0.213 0.000 1.127 175 W HN 0.314 nan 8.180 nan 0.000 0.528 176 H N 0.702 119.716 119.070 -0.094 0.000 2.352 176 H HA -0.204 4.351 4.556 -0.001 0.000 0.299 176 H C 1.721 176.986 175.328 -0.105 0.000 1.097 176 H CA 2.003 58.010 56.048 -0.068 0.000 1.311 176 H CB -0.038 29.777 29.762 0.089 0.000 1.377 176 H HN 0.219 nan 8.280 nan 0.000 0.504 177 E N 0.265 120.241 120.200 -0.373 0.000 2.171 177 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 177 E C 1.853 178.307 176.600 -0.242 0.000 0.997 177 E CA 1.297 57.422 56.400 -0.458 0.000 0.810 177 E CB -0.025 29.311 29.700 -0.607 0.000 0.738 177 E HN 0.708 nan 8.360 nan 0.000 0.467 178 E N -0.367 119.686 120.200 -0.245 0.000 2.481 178 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 178 E C 0.728 177.350 176.600 0.036 0.000 1.047 178 E CA 0.266 56.590 56.400 -0.127 0.000 0.867 178 E CB 0.057 29.676 29.700 -0.135 0.000 0.858 178 E HN 0.513 nan 8.360 nan 0.000 0.513 179 H N -0.042 119.099 119.070 0.118 0.000 2.519 179 H HA 0.219 4.775 4.556 -0.000 0.000 0.289 179 H C 1.212 176.620 175.328 0.133 0.000 1.040 179 H CA -0.649 55.498 56.048 0.164 0.000 1.165 179 H CB 0.294 30.186 29.762 0.217 0.000 1.462 179 H HN 0.005 nan 8.280 nan 0.000 0.555 180 R N 0.483 121.082 120.500 0.165 0.000 2.386 180 R HA -0.234 4.106 4.340 -0.000 0.000 0.194 180 R C 1.801 178.185 176.300 0.140 0.000 1.052 180 R CA 1.811 57.983 56.100 0.121 0.000 0.564 180 R CB -1.065 29.286 30.300 0.085 0.000 0.826 180 R HN 0.432 nan 8.270 nan 0.000 0.304 181 G N 0.298 109.173 108.800 0.125 0.000 3.440 181 G HA2 0.194 4.154 3.960 -0.000 0.000 0.263 181 G HA3 0.194 4.154 3.960 -0.000 0.000 0.263 181 G C 0.126 175.092 174.900 0.110 0.000 1.236 181 G CA -0.410 44.753 45.100 0.106 0.000 0.927 181 G HN 0.123 nan 8.290 nan 0.000 0.530 182 M N 1.466 121.153 119.600 0.145 0.000 2.146 182 M HA 0.396 4.875 4.480 -0.000 0.000 0.357 182 M C -0.132 176.231 176.300 0.104 0.000 1.261 182 M CA -0.356 55.019 55.300 0.125 0.000 1.106 182 M CB 0.851 33.549 32.600 0.164 0.000 1.612 182 M HN -0.058 nan 8.290 nan 0.000 0.470 183 L N 3.620 124.879 121.223 0.061 0.000 2.453 183 L HA 0.241 4.580 4.340 -0.000 0.000 0.261 183 L C 1.510 178.389 176.870 0.015 0.000 1.179 183 L CA -0.188 54.676 54.840 0.040 0.000 0.813 183 L CB 0.323 42.395 42.059 0.022 0.000 1.110 183 L HN 0.789 nan 8.230 nan 0.000 0.466 184 R N 0.701 121.201 120.500 0.001 0.000 2.094 184 R HA -0.208 4.131 4.340 -0.000 0.000 0.239 184 R C 1.796 178.029 176.300 -0.112 0.000 1.137 184 R CA 2.072 58.143 56.100 -0.048 0.000 0.943 184 R CB 0.062 30.336 30.300 -0.044 0.000 0.850 184 R HN 0.685 nan 8.270 nan 0.000 0.433 185 E N 0.506 120.657 120.200 -0.081 0.000 2.077 185 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 185 E C 1.695 178.235 176.600 -0.100 0.000 0.989 185 E CA 1.686 58.033 56.400 -0.089 0.000 0.800 185 E CB -0.164 29.509 29.700 -0.045 0.000 0.746 185 E HN 0.415 nan 8.360 nan 0.000 0.452 186 D N -0.551 119.804 120.400 -0.074 0.000 2.144 186 D HA -0.080 4.559 4.640 -0.000 0.000 0.200 186 D C 1.920 178.138 176.300 -0.136 0.000 0.978 186 D CA 0.881 54.831 54.000 -0.083 0.000 0.833 186 D CB -0.345 40.428 40.800 -0.044 0.000 0.961 186 D HN 0.019 nan 8.370 nan 0.000 0.470 187 S N -0.304 115.326 115.700 -0.117 0.000 2.368 187 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 187 S C 1.972 176.446 174.600 -0.210 0.000 1.029 187 S CA 0.732 58.860 58.200 -0.119 0.000 0.988 187 S CB -0.063 63.145 63.200 0.013 0.000 0.838 187 S HN 0.144 nan 8.310 nan 0.000 0.462 188 M N 0.184 119.583 119.600 -0.335 0.000 2.175 188 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 188 M C 2.105 178.331 176.300 -0.123 0.000 1.063 188 M CA 1.142 56.135 55.300 -0.512 0.000 1.119 188 M CB -0.305 31.842 32.600 -0.754 0.000 1.377 188 M HN 0.332 nan 8.290 nan 0.000 0.415 189 M N -0.349 119.176 119.600 -0.124 0.000 2.175 189 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 189 M C 1.889 178.116 176.300 -0.122 0.000 1.063 189 M CA 1.566 56.821 55.300 -0.074 0.000 1.119 189 M CB -1.142 31.411 32.600 -0.079 0.000 1.377 189 M HN 0.134 nan 8.290 nan 0.000 0.415 190 E N -0.350 119.692 120.200 -0.262 0.000 2.110 190 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 190 E C 1.913 178.256 176.600 -0.428 0.000 0.988 190 E CA 1.246 57.361 56.400 -0.474 0.000 0.804 190 E CB -0.415 28.732 29.700 -0.922 0.000 0.745 190 E HN 0.503 nan 8.360 nan 0.000 0.458 191 Y N 0.285 120.365 120.300 -0.367 0.000 2.128 191 Y HA -0.210 4.340 4.550 -0.001 0.000 0.284 191 Y C 1.893 177.785 175.900 -0.014 0.000 1.154 191 Y CA 1.762 59.828 58.100 -0.056 0.000 1.149 191 Y CB -0.092 38.520 38.460 0.254 0.000 0.976 191 Y HN 0.031 nan 8.280 nan 0.000 0.505 192 L N -0.066 121.334 121.223 0.294 0.000 2.083 192 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 192 L C 2.376 179.214 176.870 -0.055 0.000 1.083 192 L CA 1.580 56.534 54.840 0.189 0.000 0.752 192 L CB -0.443 41.729 42.059 0.188 0.000 0.899 192 L HN 0.161 nan 8.230 nan 0.000 0.433 193 K N 0.128 120.468 120.400 -0.100 0.000 2.097 193 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 193 K C 1.980 178.469 176.600 -0.185 0.000 1.049 193 K CA 1.269 57.468 56.287 -0.147 0.000 0.933 193 K CB -0.060 32.359 32.500 -0.135 0.000 0.717 193 K HN 0.212 nan 8.250 nan 0.000 0.442 194 I N 0.244 120.693 120.570 -0.202 0.000 2.286 194 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 194 I C 2.336 178.302 176.117 -0.252 0.000 1.104 194 I CA 0.944 62.117 61.300 -0.212 0.000 1.397 194 I CB -0.265 37.601 38.000 -0.223 0.000 1.072 194 I HN 0.137 nan 8.210 nan 0.000 0.417 195 A N 1.099 123.747 122.820 -0.287 0.000 1.902 195 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 195 A C 2.295 179.575 177.584 -0.506 0.000 1.181 195 A CA 1.881 53.754 52.037 -0.273 0.000 0.623 195 A CB -0.872 18.074 19.000 -0.090 0.000 0.818 195 A HN 0.645 nan 8.150 nan 0.000 0.443 196 Q N -0.981 118.341 119.800 -0.796 0.000 2.364 196 Q HA -0.172 4.168 4.340 -0.000 0.000 0.209 196 Q C 0.377 176.035 176.000 -0.571 0.000 0.977 196 Q CA 1.565 56.559 55.803 -1.350 0.000 0.885 196 Q CB -0.311 27.898 28.738 -0.882 0.000 0.941 196 Q HN 0.464 nan 8.270 nan 0.000 0.464 197 D N 0.610 120.822 120.400 -0.313 0.000 2.349 197 D HA 0.143 4.783 4.640 -0.000 0.000 0.215 197 D C 0.114 176.370 176.300 -0.072 0.000 1.016 197 D CA 0.115 54.031 54.000 -0.141 0.000 0.870 197 D CB 0.172 40.907 40.800 -0.108 0.000 0.917 197 D HN 0.263 nan 8.370 nan 0.000 0.524 198 L N 1.193 122.368 121.223 -0.080 0.000 2.453 198 L HA 0.025 4.364 4.340 -0.000 0.000 0.272 198 L C 1.693 178.611 176.870 0.079 0.000 1.182 198 L CA -0.090 54.753 54.840 0.006 0.000 0.858 198 L CB 0.746 42.808 42.059 0.005 0.000 1.120 198 L HN -0.141 nan 8.230 nan 0.000 0.474 199 E N 2.083 122.341 120.200 0.097 0.000 2.130 199 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 199 E C 1.685 178.363 176.600 0.130 0.000 0.998 199 E CA 1.611 58.082 56.400 0.119 0.000 0.806 199 E CB -0.029 29.743 29.700 0.121 0.000 0.738 199 E HN 0.626 nan 8.360 nan 0.000 0.459 200 M N -0.239 119.432 119.600 0.118 0.000 2.556 200 M HA 0.024 4.504 4.480 -0.000 0.000 0.245 200 M C 0.214 176.542 176.300 0.047 0.000 1.128 200 M CA -0.050 55.315 55.300 0.109 0.000 1.069 200 M CB 0.262 32.898 32.600 0.061 0.000 1.469 200 M HN 0.087 nan 8.290 nan 0.000 0.494 201 Y N 1.120 121.377 120.300 -0.073 0.000 2.526 201 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 201 Y C 1.205 176.954 175.900 -0.252 0.000 1.156 201 Y CA 0.987 58.991 58.100 -0.159 0.000 1.419 201 Y CB 0.468 38.864 38.460 -0.106 0.000 1.250 201 Y HN 0.456 nan 8.280 nan 0.000 0.540 202 G N 3.708 111.821 108.800 -1.144 0.000 2.166 202 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 202 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 202 G C -0.456 174.144 174.900 -0.499 0.000 0.986 202 G CA 0.336 44.734 45.100 -1.170 0.000 0.683 202 G HN 1.299 nan 8.290 nan 0.000 0.527 203 V N -0.187 119.477 119.914 -0.417 0.000 2.417 203 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 203 V C -0.172 175.616 176.094 -0.509 0.000 1.024 203 V CA -1.171 60.883 62.300 -0.409 0.000 0.861 203 V CB 1.170 32.693 31.823 -0.500 0.000 0.985 203 V HN 0.272 nan 8.190 nan 0.000 0.436 204 N N 5.966 124.450 118.700 -0.360 0.000 2.422 204 N HA 0.446 5.186 4.740 -0.000 0.000 0.264 204 N C -1.399 173.735 175.510 -0.626 0.000 1.063 204 N CA -0.089 52.726 53.050 -0.392 0.000 0.959 204 N CB 0.707 39.120 38.487 -0.123 0.000 1.087 204 N HN 0.723 nan 8.380 nan 0.000 0.483 205 Y N 1.690 121.647 120.300 -0.572 0.000 2.323 205 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 205 Y C -0.401 175.196 175.900 -0.504 0.000 1.092 205 Y CA -0.465 57.378 58.100 -0.427 0.000 1.150 205 Y CB 0.768 38.868 38.460 -0.600 0.000 1.200 205 Y HN 0.377 nan 8.280 nan 0.000 0.472 206 F N 1.059 121.322 119.950 0.521 0.000 2.565 206 F HA 0.316 4.843 4.527 -0.000 0.000 0.313 206 F C -0.175 175.817 175.800 0.321 0.000 1.091 206 F CA -1.407 56.828 58.000 0.392 0.000 0.915 206 F CB 1.438 40.530 39.000 0.153 0.000 1.208 206 F HN 0.339 nan 8.300 nan 0.000 0.453 207 E N 3.016 123.359 120.200 0.239 0.000 2.417 207 E HA 0.228 4.578 4.350 -0.000 0.000 0.261 207 E C -0.685 175.909 176.600 -0.010 0.000 1.000 207 E CA 0.412 56.710 56.400 -0.169 0.000 0.919 207 E CB 1.165 30.787 29.700 -0.130 0.000 0.955 207 E HN 0.390 nan 8.360 nan 0.000 0.455 208 I N 2.697 123.221 120.570 -0.076 0.000 3.074 208 I HA 0.307 4.477 4.170 -0.000 0.000 0.310 208 I C -0.438 175.690 176.117 0.018 0.000 1.153 208 I CA -0.571 60.746 61.300 0.027 0.000 0.993 208 I CB 2.011 39.995 38.000 -0.026 0.000 1.237 208 I HN 0.247 nan 8.210 nan 0.000 0.443 209 K N 2.020 122.498 120.400 0.131 0.000 2.477 209 K HA 0.481 4.801 4.320 -0.000 0.000 0.255 209 K C -1.150 175.577 176.600 0.212 0.000 0.952 209 K CA -0.886 55.472 56.287 0.118 0.000 0.826 209 K CB 1.742 34.293 32.500 0.085 0.000 1.331 209 K HN 0.669 nan 8.250 nan 0.000 0.437 210 N N 0.434 119.218 118.700 0.140 0.000 2.593 210 N HA 0.194 4.934 4.740 -0.000 0.000 0.304 210 N C 0.337 175.934 175.510 0.145 0.000 1.296 210 N CA -0.322 52.823 53.050 0.159 0.000 0.950 210 N CB 0.293 38.842 38.487 0.103 0.000 1.127 210 N HN 0.396 nan 8.380 nan 0.000 0.587 211 K N 0.066 120.538 120.400 0.120 0.000 2.026 211 K HA -0.066 4.253 4.320 -0.000 0.000 0.208 211 K C 1.489 178.078 176.600 -0.018 0.000 1.048 211 K CA 1.358 57.679 56.287 0.057 0.000 0.929 211 K CB -0.231 32.306 32.500 0.063 0.000 0.713 211 K HN 0.444 nan 8.250 nan 0.000 0.439 212 K N -0.139 120.262 120.400 0.001 0.000 2.442 212 K HA -0.065 4.255 4.320 -0.000 0.000 0.198 212 K C 1.005 177.582 176.600 -0.038 0.000 1.044 212 K CA 0.757 57.034 56.287 -0.016 0.000 0.948 212 K CB -0.009 32.491 32.500 -0.001 0.000 0.762 212 K HN 0.497 nan 8.250 nan 0.000 0.472 213 G N 1.082 109.856 108.800 -0.044 0.000 2.141 213 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 213 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 213 G C 0.046 174.911 174.900 -0.059 0.000 0.982 213 G CA 0.128 45.190 45.100 -0.064 0.000 0.662 213 G HN 0.258 nan 8.290 nan 0.000 0.527 214 T N 1.694 116.225 114.554 -0.038 0.000 2.834 214 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 214 T C 0.444 175.091 174.700 -0.088 0.000 0.966 214 T CA 0.154 62.222 62.100 -0.055 0.000 1.141 214 T CB 1.040 69.897 68.868 -0.017 0.000 0.905 214 T HN 0.410 nan 8.240 nan 0.000 0.535 215 E N 3.110 123.195 120.200 -0.191 0.000 2.257 215 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 215 E C -0.417 176.028 176.600 -0.259 0.000 1.049 215 E CA -0.458 55.740 56.400 -0.337 0.000 0.876 215 E CB 0.457 29.750 29.700 -0.678 0.000 1.035 215 E HN 0.202 nan 8.360 nan 0.000 0.419 216 L N 2.014 123.147 121.223 -0.149 0.000 2.194 216 L HA 0.504 4.844 4.340 -0.000 0.000 0.248 216 L C -0.795 176.009 176.870 -0.110 0.000 1.071 216 L CA -0.854 53.982 54.840 -0.006 0.000 0.901 216 L CB 0.478 42.584 42.059 0.079 0.000 1.497 216 L HN 0.615 nan 8.230 nan 0.000 0.442 217 W N 0.929 122.379 121.300 0.250 0.000 2.573 217 W HA 0.617 5.277 4.660 -0.000 0.000 0.326 217 W C -0.323 176.346 176.519 0.251 0.000 1.049 217 W CA -0.432 57.067 57.345 0.257 0.000 1.220 217 W CB 1.434 31.047 29.460 0.255 0.000 1.373 217 W HN 0.061 nan 8.180 nan 0.000 0.507 218 L N 3.250 124.741 121.223 0.445 0.000 2.295 218 L HA 0.753 5.093 4.340 -0.000 0.000 0.285 218 L C -0.023 177.040 176.870 0.321 0.000 1.035 218 L CA -0.187 54.786 54.840 0.223 0.000 0.806 218 L CB 0.981 42.989 42.059 -0.085 0.000 1.214 218 L HN 0.616 nan 8.230 nan 0.000 0.426 219 G N 4.553 113.494 108.800 0.235 0.000 2.487 219 G HA2 0.542 4.502 3.960 -0.000 0.000 0.314 219 G HA3 0.542 4.502 3.960 -0.000 0.000 0.314 219 G C -1.197 173.722 174.900 0.033 0.000 1.267 219 G CA -0.271 44.866 45.100 0.062 0.000 0.937 219 G HN 0.407 nan 8.290 nan 0.000 0.481 220 V N 3.417 123.363 119.914 0.053 0.000 2.384 220 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 220 V C -0.480 175.703 176.094 0.148 0.000 1.020 220 V CA -0.586 61.811 62.300 0.162 0.000 0.850 220 V CB 1.073 33.094 31.823 0.330 0.000 0.987 220 V HN 1.001 nan 8.190 nan 0.000 0.436 221 D N 3.945 124.470 120.400 0.209 0.000 2.812 221 D HA 0.586 5.226 4.640 -0.000 0.000 0.318 221 D C 0.874 177.458 176.300 0.474 0.000 1.234 221 D CA -0.007 54.141 54.000 0.247 0.000 0.989 221 D CB 1.359 42.219 40.800 0.100 0.000 1.442 221 D HN 0.403 nan 8.370 nan 0.000 0.537 222 A N -0.802 122.277 122.820 0.432 0.000 2.015 222 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 222 A C 1.717 179.685 177.584 0.639 0.000 1.163 222 A CA 1.137 53.492 52.037 0.530 0.000 0.646 222 A CB -0.617 18.637 19.000 0.422 0.000 0.806 222 A HN 0.370 nan 8.150 nan 0.000 0.448 223 L N -2.600 118.860 121.223 0.394 0.000 2.463 223 L HA 0.374 4.714 4.340 -0.000 0.000 0.219 223 L C 1.275 177.978 176.870 -0.277 0.000 1.088 223 L CA 1.239 56.225 54.840 0.244 0.000 0.849 223 L CB -0.307 41.841 42.059 0.148 0.000 1.012 223 L HN 0.570 nan 8.230 nan 0.000 0.468 224 G N -1.637 106.767 108.800 -0.660 0.000 2.373 224 G HA2 0.146 4.105 3.960 -0.000 0.000 0.250 224 G HA3 0.146 4.105 3.960 -0.000 0.000 0.250 224 G C -1.581 172.779 174.900 -0.900 0.000 1.304 224 G CA -0.797 43.361 45.100 -1.570 0.000 0.948 224 G HN -0.102 nan 8.290 nan 0.000 0.474 225 L N 1.187 121.998 121.223 -0.687 0.000 2.331 225 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 225 L C -0.435 176.357 176.870 -0.131 0.000 1.022 225 L CA -1.031 53.621 54.840 -0.312 0.000 0.812 225 L CB 1.794 43.681 42.059 -0.287 0.000 1.257 225 L HN 0.466 nan 8.230 nan 0.000 0.435 226 N N 2.239 120.883 118.700 -0.094 0.000 2.242 226 N HA 0.542 5.281 4.740 -0.000 0.000 0.292 226 N C -1.383 174.034 175.510 -0.155 0.000 1.125 226 N CA -0.492 52.453 53.050 -0.176 0.000 0.783 226 N CB 3.049 41.346 38.487 -0.316 0.000 1.558 226 N HN 0.279 nan 8.380 nan 0.000 0.472 227 I N 2.190 122.633 120.570 -0.212 0.000 2.378 227 I HA 0.350 4.519 4.170 -0.000 0.000 0.291 227 I C -0.928 175.083 176.117 -0.177 0.000 0.992 227 I CA -0.296 60.968 61.300 -0.061 0.000 1.154 227 I CB 0.599 38.642 38.000 0.073 0.000 1.315 227 I HN 0.351 nan 8.210 nan 0.000 0.448 228 Y N 3.714 124.130 120.300 0.194 0.000 2.468 228 Y HA 0.469 5.019 4.550 -0.000 0.000 0.342 228 Y C 0.415 176.458 175.900 0.238 0.000 1.021 228 Y CA -0.958 57.270 58.100 0.214 0.000 1.079 228 Y CB 1.157 39.784 38.460 0.279 0.000 1.226 228 Y HN 0.463 nan 8.280 nan 0.000 0.460 229 E N 1.541 121.938 120.200 0.328 0.000 2.398 229 E HA -0.057 4.292 4.350 -0.000 0.000 0.263 229 E C 0.757 177.580 176.600 0.370 0.000 1.046 229 E CA -0.063 56.498 56.400 0.269 0.000 0.908 229 E CB 0.509 30.312 29.700 0.172 0.000 0.963 229 E HN 0.787 nan 8.360 nan 0.000 0.431 230 H N 2.159 121.340 119.070 0.185 0.000 2.457 230 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 230 H C 0.650 176.174 175.328 0.327 0.000 1.092 230 H CA 1.630 57.791 56.048 0.189 0.000 1.309 230 H CB 0.524 30.276 29.762 -0.018 0.000 1.382 230 H HN 0.506 nan 8.280 nan 0.000 0.535 231 D N -0.772 119.742 120.400 0.190 0.000 2.424 231 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 231 D C -0.472 175.830 176.300 0.003 0.000 1.150 231 D CA -0.112 53.926 54.000 0.064 0.000 0.831 231 D CB 0.007 40.844 40.800 0.062 0.000 0.981 231 D HN 0.088 nan 8.370 nan 0.000 0.500 232 D N 0.667 121.088 120.400 0.036 0.000 2.381 232 D HA 0.144 4.783 4.640 -0.000 0.000 0.245 232 D C 0.335 176.616 176.300 -0.031 0.000 1.297 232 D CA -0.323 53.666 54.000 -0.018 0.000 0.931 232 D CB 0.954 41.780 40.800 0.043 0.000 1.334 232 D HN -0.147 nan 8.370 nan 0.000 0.535 233 K N 1.602 121.810 120.400 -0.320 0.000 2.525 233 K HA 0.143 4.463 4.320 -0.000 0.000 0.192 233 K C 1.452 177.810 176.600 -0.403 0.000 1.029 233 K CA 0.401 56.285 56.287 -0.670 0.000 1.029 233 K CB 0.750 32.501 32.500 -1.248 0.000 0.814 233 K HN 0.413 nan 8.250 nan 0.000 0.503 234 L N 0.072 121.223 121.223 -0.120 0.000 2.477 234 L HA 0.049 4.389 4.340 -0.000 0.000 0.220 234 L C 0.344 177.331 176.870 0.195 0.000 1.106 234 L CA 0.489 55.341 54.840 0.020 0.000 0.851 234 L CB 0.134 42.156 42.059 -0.062 0.000 0.994 234 L HN -0.086 nan 8.230 nan 0.000 0.462 235 T N 1.542 116.258 114.554 0.271 0.000 2.893 235 T HA 0.354 4.704 4.350 -0.000 0.000 0.324 235 T C -2.495 172.294 174.700 0.149 0.000 1.082 235 T CA -1.318 60.897 62.100 0.192 0.000 0.983 235 T CB 1.473 70.397 68.868 0.094 0.000 1.005 235 T HN -0.192 nan 8.240 nan 0.000 0.475 236 P HA 0.287 nan 4.420 nan 0.000 0.268 236 P C 0.475 177.636 177.300 -0.233 0.000 1.204 236 P CA -0.293 62.541 63.100 -0.443 0.000 0.768 236 P CB 0.983 32.481 31.700 -0.337 0.000 0.842 237 K N 2.103 122.357 120.400 -0.243 0.000 2.329 237 K HA 0.332 4.652 4.320 -0.000 0.000 0.198 237 K C 0.299 176.811 176.600 -0.147 0.000 1.085 237 K CA 0.666 56.880 56.287 -0.123 0.000 0.961 237 K CB 0.333 32.805 32.500 -0.047 0.000 0.971 237 K HN 0.377 nan 8.250 nan 0.000 0.502 238 I N -0.241 120.209 120.570 -0.199 0.000 2.619 238 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 238 I C -0.452 175.456 176.117 -0.348 0.000 1.100 238 I CA -1.171 59.968 61.300 -0.268 0.000 1.043 238 I CB 2.462 40.335 38.000 -0.212 0.000 1.239 238 I HN -0.028 nan 8.210 nan 0.000 0.420 239 G N 4.208 112.721 108.800 -0.479 0.000 2.495 239 G HA2 0.748 4.708 3.960 -0.000 0.000 0.318 239 G HA3 0.748 4.708 3.960 -0.000 0.000 0.318 239 G C -1.411 173.071 174.900 -0.697 0.000 1.257 239 G CA -0.332 44.508 45.100 -0.434 0.000 0.962 239 G HN 0.363 nan 8.290 nan 0.000 0.483 240 F N 2.069 121.806 119.950 -0.354 0.000 2.564 240 F HA 0.334 4.861 4.527 -0.000 0.000 0.368 240 F C -2.166 173.377 175.800 -0.429 0.000 1.127 240 F CA -1.892 55.892 58.000 -0.361 0.000 1.170 240 F CB 2.355 41.123 39.000 -0.387 0.000 1.397 240 F HN 0.167 nan 8.300 nan 0.000 0.493 241 P HA -0.036 nan 4.420 nan 0.000 0.269 241 P C 0.516 177.661 177.300 -0.257 0.000 1.209 241 P CA 0.070 63.008 63.100 -0.271 0.000 0.776 241 P CB 0.680 32.308 31.700 -0.120 0.000 0.876 242 W N 1.191 122.300 121.300 -0.319 0.000 2.350 242 W HA -0.198 4.462 4.660 -0.001 0.000 0.289 242 W C 2.385 178.798 176.519 -0.176 0.000 1.215 242 W CA 1.318 58.461 57.345 -0.338 0.000 1.236 242 W CB -0.883 28.116 29.460 -0.769 0.000 1.130 242 W HN 0.357 nan 8.180 nan 0.000 0.541 243 S N -0.114 115.594 115.700 0.014 0.000 2.474 243 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 243 S C 1.177 175.863 174.600 0.144 0.000 0.997 243 S CA 1.183 59.491 58.200 0.181 0.000 0.949 243 S CB -0.356 62.991 63.200 0.245 0.000 0.766 243 S HN 0.403 nan 8.310 nan 0.000 0.517 244 E N 0.262 120.520 120.200 0.097 0.000 2.463 244 E HA 0.349 4.699 4.350 -0.000 0.000 0.193 244 E C -0.462 176.203 176.600 0.108 0.000 1.041 244 E CA -0.115 56.335 56.400 0.083 0.000 0.879 244 E CB 0.263 29.985 29.700 0.037 0.000 0.997 244 E HN 0.590 nan 8.360 nan 0.000 0.478 245 I N 0.657 121.309 120.570 0.137 0.000 2.404 245 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 245 I C 1.101 177.256 176.117 0.064 0.000 0.992 245 I CA -0.388 60.979 61.300 0.111 0.000 1.149 245 I CB 1.850 39.937 38.000 0.146 0.000 1.315 245 I HN -0.088 nan 8.210 nan 0.000 0.446 246 R N 3.858 124.382 120.500 0.041 0.000 2.123 246 R HA 0.205 4.545 4.340 -0.000 0.000 0.209 246 R C 0.165 176.451 176.300 -0.022 0.000 1.078 246 R CA 0.513 56.626 56.100 0.022 0.000 1.028 246 R CB 0.437 30.759 30.300 0.037 0.000 0.939 246 R HN 0.734 nan 8.270 nan 0.000 0.463 247 N N -0.730 117.963 118.700 -0.012 0.000 2.405 247 N HA 0.358 5.098 4.740 -0.000 0.000 0.274 247 N C -1.930 173.590 175.510 0.017 0.000 1.170 247 N CA -0.593 52.447 53.050 -0.017 0.000 0.848 247 N CB 1.821 40.301 38.487 -0.011 0.000 1.629 247 N HN 0.020 nan 8.380 nan 0.000 0.481 248 I N 1.640 122.230 120.570 0.032 0.000 2.499 248 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 248 I C -0.771 175.394 176.117 0.079 0.000 1.048 248 I CA -0.391 60.972 61.300 0.105 0.000 1.062 248 I CB 1.877 39.994 38.000 0.196 0.000 1.238 248 I HN 0.678 nan 8.210 nan 0.000 0.426 249 S N 5.256 120.981 115.700 0.042 0.000 2.607 249 S HA 0.830 5.300 4.470 -0.000 0.000 0.273 249 S C -0.997 173.461 174.600 -0.237 0.000 1.148 249 S CA -0.791 57.352 58.200 -0.095 0.000 0.833 249 S CB 2.256 65.362 63.200 -0.158 0.000 1.130 249 S HN 0.515 nan 8.310 nan 0.000 0.470 250 F N -0.448 119.176 119.950 -0.542 0.000 2.613 250 F HA 0.819 5.346 4.527 -0.000 0.000 0.310 250 F C -1.191 174.323 175.800 -0.477 0.000 1.085 250 F CA -0.829 56.672 58.000 -0.832 0.000 0.945 250 F CB 1.676 39.619 39.000 -1.761 0.000 1.298 250 F HN 0.638 nan 8.300 nan 0.000 0.455 251 N N 2.822 121.380 118.700 -0.237 0.000 2.500 251 N HA 0.235 4.975 4.740 -0.000 0.000 0.291 251 N C -0.396 175.099 175.510 -0.025 0.000 1.092 251 N CA 0.245 53.191 53.050 -0.173 0.000 0.890 251 N CB 1.779 40.156 38.487 -0.183 0.000 1.466 251 N HN 0.998 nan 8.380 nan 0.000 0.507 252 D N 2.654 123.078 120.400 0.041 0.000 4.520 252 D HA -0.272 4.368 4.640 -0.000 0.000 0.212 252 D C 0.087 176.436 176.300 0.082 0.000 0.773 252 D CA 2.301 56.340 54.000 0.064 0.000 1.822 252 D CB -0.465 40.354 40.800 0.030 0.000 1.073 252 D HN 0.645 nan 8.370 nan 0.000 0.411 253 K N -0.532 119.909 120.400 0.068 0.000 2.517 253 K HA 0.244 4.564 4.320 -0.000 0.000 0.210 253 K C -0.235 176.419 176.600 0.090 0.000 1.166 253 K CA -0.156 56.189 56.287 0.096 0.000 1.030 253 K CB 1.110 33.694 32.500 0.140 0.000 0.974 253 K HN 0.100 nan 8.250 nan 0.000 0.585 254 K N 0.945 121.312 120.400 -0.054 0.000 2.274 254 K HA 0.315 4.635 4.320 -0.000 0.000 0.262 254 K C -1.338 175.004 176.600 -0.429 0.000 0.961 254 K CA -0.536 55.563 56.287 -0.315 0.000 0.833 254 K CB 0.659 32.978 32.500 -0.301 0.000 1.102 254 K HN -0.206 nan 8.250 nan 0.000 0.436 255 F N 3.292 122.827 119.950 -0.692 0.000 2.408 255 F HA 0.301 4.827 4.527 -0.000 0.000 0.344 255 F C -0.187 175.204 175.800 -0.683 0.000 1.112 255 F CA -0.500 57.055 58.000 -0.741 0.000 1.096 255 F CB 1.676 39.814 39.000 -1.436 0.000 1.129 255 F HN 0.092 nan 8.300 nan 0.000 0.486 256 V N 5.873 125.649 119.914 -0.231 0.000 2.409 256 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 256 V C -0.169 175.906 176.094 -0.032 0.000 1.020 256 V CA -0.753 61.451 62.300 -0.159 0.000 0.848 256 V CB 1.589 33.329 31.823 -0.138 0.000 0.990 256 V HN 0.485 nan 8.190 nan 0.000 0.430 257 I N 4.924 125.510 120.570 0.025 0.000 2.328 257 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 257 I C 0.078 176.244 176.117 0.082 0.000 1.012 257 I CA -0.429 60.919 61.300 0.080 0.000 1.195 257 I CB 1.240 39.297 38.000 0.095 0.000 1.350 257 I HN 0.473 nan 8.210 nan 0.000 0.464 258 K N 7.923 128.357 120.400 0.057 0.000 2.183 258 K HA 0.461 4.780 4.320 -0.000 0.000 0.274 258 K C -2.436 174.206 176.600 0.070 0.000 1.009 258 K CA -1.512 54.809 56.287 0.057 0.000 0.888 258 K CB 1.193 33.710 32.500 0.029 0.000 1.078 258 K HN 0.242 nan 8.250 nan 0.000 0.459 259 P HA 0.155 nan 4.420 nan 0.000 0.280 259 P C 0.442 177.783 177.300 0.069 0.000 1.272 259 P CA -0.539 62.615 63.100 0.089 0.000 0.819 259 P CB 0.763 32.523 31.700 0.100 0.000 1.122 260 I N 0.128 120.740 120.570 0.071 0.000 2.202 260 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 260 I C 2.045 178.193 176.117 0.051 0.000 1.091 260 I CA 1.606 62.944 61.300 0.063 0.000 1.368 260 I CB -1.317 36.727 38.000 0.073 0.000 1.058 260 I HN 0.467 nan 8.210 nan 0.000 0.410 261 D N 1.362 121.792 120.400 0.050 0.000 2.170 261 D HA -0.339 4.301 4.640 -0.000 0.000 0.193 261 D C 1.800 178.122 176.300 0.036 0.000 1.004 261 D CA 3.073 57.097 54.000 0.040 0.000 0.860 261 D CB 0.340 41.164 40.800 0.039 0.000 0.931 261 D HN 0.418 nan 8.370 nan 0.000 0.448 262 K N -2.112 118.312 120.400 0.039 0.000 3.443 262 K HA -0.305 4.015 4.320 -0.000 0.000 0.323 262 K C 1.713 178.331 176.600 0.031 0.000 0.757 262 K CA 2.855 59.161 56.287 0.033 0.000 1.417 262 K CB -2.741 29.776 32.500 0.027 0.000 1.338 262 K HN 0.653 nan 8.250 nan 0.000 0.459 263 K N 0.414 120.832 120.400 0.030 0.000 2.476 263 K HA 0.788 5.108 4.320 -0.000 0.000 0.196 263 K C 1.049 177.669 176.600 0.033 0.000 1.025 263 K CA 1.319 57.623 56.287 0.027 0.000 1.138 263 K CB -0.335 32.179 32.500 0.023 0.000 0.860 263 K HN 2.001 nan 8.250 nan 0.000 0.515 264 A N 1.912 124.757 122.820 0.042 0.000 2.340 264 A HA 0.744 5.064 4.320 -0.000 0.000 0.331 264 A C -2.640 174.984 177.584 0.066 0.000 1.140 264 A CA -1.739 50.330 52.037 0.053 0.000 0.801 264 A CB 0.864 19.899 19.000 0.058 0.000 1.234 264 A HN 0.236 nan 8.150 nan 0.000 0.469 265 P HA 0.206 nan 4.420 nan 0.000 0.272 265 P C -0.957 176.414 177.300 0.119 0.000 1.223 265 P CA -0.140 63.013 63.100 0.088 0.000 0.784 265 P CB 0.462 32.219 31.700 0.095 0.000 0.923 266 D N 0.669 121.128 120.400 0.098 0.000 2.382 266 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 266 D C -0.517 175.884 176.300 0.169 0.000 1.120 266 D CA 0.230 54.295 54.000 0.109 0.000 0.890 266 D CB -0.064 40.760 40.800 0.042 0.000 1.201 266 D HN 0.205 nan 8.370 nan 0.000 0.433 267 F N 3.155 123.129 119.950 0.040 0.000 2.410 267 F HA 0.393 4.920 4.527 -0.000 0.000 0.349 267 F C -0.378 175.412 175.800 -0.017 0.000 1.117 267 F CA -0.736 57.291 58.000 0.046 0.000 1.104 267 F CB 0.730 39.748 39.000 0.031 0.000 1.122 267 F HN 0.088 nan 8.300 nan 0.000 0.483 268 V N 5.162 124.722 119.914 -0.590 0.000 2.735 268 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 268 V C -1.169 174.534 176.094 -0.652 0.000 1.061 268 V CA -0.896 61.065 62.300 -0.565 0.000 0.913 268 V CB 1.392 32.974 31.823 -0.402 0.000 1.005 268 V HN 0.827 nan 8.190 nan 0.000 0.428 269 F N 1.646 121.241 119.950 -0.591 0.000 2.715 269 F HA 0.892 5.419 4.527 -0.000 0.000 0.318 269 F C -1.826 173.699 175.800 -0.459 0.000 1.141 269 F CA -1.538 56.198 58.000 -0.440 0.000 0.950 269 F CB 1.526 40.367 39.000 -0.265 0.000 1.374 269 F HN 0.503 nan 8.300 nan 0.000 0.477 270 Y N 0.912 121.353 120.300 0.236 0.000 2.393 270 Y HA 0.781 5.331 4.550 -0.000 0.000 0.341 270 Y C -0.223 175.820 175.900 0.239 0.000 0.988 270 Y CA -1.099 57.090 58.100 0.149 0.000 1.078 270 Y CB 2.181 40.676 38.460 0.058 0.000 1.203 270 Y HN 0.967 nan 8.280 nan 0.000 0.453 271 A N 4.341 127.362 122.820 0.335 0.000 2.381 271 A HA 0.605 4.925 4.320 -0.000 0.000 0.299 271 A C -2.487 175.188 177.584 0.151 0.000 1.049 271 A CA -1.747 50.440 52.037 0.249 0.000 0.715 271 A CB 1.491 20.661 19.000 0.283 0.000 1.222 271 A HN 0.516 nan 8.150 nan 0.000 0.428 272 P HA -0.043 nan 4.420 nan 0.000 0.216 272 P C 0.145 177.465 177.300 0.033 0.000 1.153 272 P CA 1.063 64.200 63.100 0.062 0.000 0.844 272 P CB 0.213 31.939 31.700 0.044 0.000 0.787 273 R N -0.486 120.023 120.500 0.015 0.000 2.393 273 R HA 0.274 4.614 4.340 -0.000 0.000 0.310 273 R C 0.885 177.150 176.300 -0.057 0.000 0.968 273 R CA -0.707 55.381 56.100 -0.019 0.000 0.867 273 R CB 1.179 31.460 30.300 -0.032 0.000 1.124 273 R HN -0.047 nan 8.270 nan 0.000 0.450 274 L N 3.632 124.830 121.223 -0.042 0.000 2.017 274 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 274 L C 2.382 179.222 176.870 -0.050 0.000 1.073 274 L CA 1.860 56.682 54.840 -0.030 0.000 0.745 274 L CB -0.376 41.711 42.059 0.046 0.000 0.894 274 L HN 0.619 nan 8.230 nan 0.000 0.432 275 R N -0.189 120.274 120.500 -0.063 0.000 2.112 275 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 275 R C 2.293 178.558 176.300 -0.059 0.000 1.137 275 R CA 2.615 58.667 56.100 -0.079 0.000 0.944 275 R CB -0.523 29.650 30.300 -0.212 0.000 0.857 275 R HN 0.517 nan 8.270 nan 0.000 0.435 276 I N 0.966 121.494 120.570 -0.070 0.000 2.252 276 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 276 I C 1.787 177.814 176.117 -0.150 0.000 1.102 276 I CA 1.046 62.329 61.300 -0.029 0.000 1.385 276 I CB -0.476 37.552 38.000 0.045 0.000 1.064 276 I HN 0.224 nan 8.210 nan 0.000 0.414 277 N N 1.342 119.897 118.700 -0.242 0.000 2.149 277 N HA -0.168 4.571 4.740 -0.000 0.000 0.188 277 N C 1.708 176.962 175.510 -0.427 0.000 1.019 277 N CA 1.209 53.976 53.050 -0.472 0.000 0.857 277 N CB -0.274 37.564 38.487 -1.082 0.000 0.997 277 N HN 0.367 nan 8.380 nan 0.000 0.426 278 K N 0.570 120.876 120.400 -0.157 0.000 2.032 278 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 278 K C 2.136 178.813 176.600 0.128 0.000 1.048 278 K CA 1.055 57.433 56.287 0.152 0.000 0.927 278 K CB -0.091 32.512 32.500 0.172 0.000 0.712 278 K HN 0.128 nan 8.250 nan 0.000 0.441 279 R N 1.203 121.747 120.500 0.073 0.000 2.096 279 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 279 R C 2.168 178.487 176.300 0.032 0.000 1.127 279 R CA 1.121 57.294 56.100 0.120 0.000 0.968 279 R CB -0.178 30.254 30.300 0.219 0.000 0.861 279 R HN 0.134 nan 8.270 nan 0.000 0.440 280 I N 0.721 121.166 120.570 -0.209 0.000 2.142 280 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 280 I C 2.445 178.583 176.117 0.036 0.000 1.078 280 I CA 0.986 62.073 61.300 -0.355 0.000 1.343 280 I CB -0.403 37.182 38.000 -0.691 0.000 1.046 280 I HN 0.307 nan 8.210 nan 0.000 0.405 281 L N 1.131 122.485 121.223 0.218 0.000 1.989 281 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 281 L C 2.747 179.750 176.870 0.222 0.000 1.071 281 L CA 2.447 57.490 54.840 0.339 0.000 0.749 281 L CB -0.808 41.545 42.059 0.491 0.000 0.890 281 L HN 0.277 nan 8.230 nan 0.000 0.431 282 A N -0.225 122.707 122.820 0.187 0.000 1.933 282 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 282 A C 2.233 179.939 177.584 0.204 0.000 1.175 282 A CA 1.572 53.705 52.037 0.160 0.000 0.628 282 A CB -0.613 18.466 19.000 0.132 0.000 0.814 282 A HN 0.526 nan 8.150 nan 0.000 0.444 283 L N -1.078 120.266 121.223 0.202 0.000 2.109 283 L HA -0.197 4.142 4.340 -0.000 0.000 0.207 283 L C 2.663 179.748 176.870 0.360 0.000 1.086 283 L CA 0.944 55.959 54.840 0.292 0.000 0.760 283 L CB -0.530 41.668 42.059 0.232 0.000 0.910 283 L HN 0.490 nan 8.230 nan 0.000 0.437 284 C N -0.428 119.042 119.300 0.283 0.000 2.436 284 C HA -0.173 4.286 4.460 -0.000 0.000 0.277 284 C C 2.907 177.849 174.990 -0.080 0.000 1.241 284 C CA 0.718 59.895 59.018 0.264 0.000 1.721 284 C CB -0.610 27.343 27.740 0.354 0.000 2.043 284 C HN 0.469 nan 8.230 nan 0.000 0.472 285 M N 0.913 120.519 119.600 0.009 0.000 2.080 285 M HA -0.077 4.402 4.480 -0.000 0.000 0.260 285 M C 2.458 178.667 176.300 -0.151 0.000 1.068 285 M CA 2.300 57.564 55.300 -0.059 0.000 1.109 285 M CB -1.368 31.236 32.600 0.008 0.000 1.342 285 M HN 0.606 nan 8.290 nan 0.000 0.405 286 G N 0.459 109.195 108.800 -0.107 0.000 2.421 286 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 286 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 286 G C 1.238 175.752 174.900 -0.643 0.000 1.171 286 G CA 1.322 46.145 45.100 -0.462 0.000 0.775 286 G HN 0.473 nan 8.290 nan 0.000 0.543 287 N N -0.800 117.728 118.700 -0.287 0.000 2.223 287 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 287 N C 1.919 176.998 175.510 -0.718 0.000 1.016 287 N CA 0.783 53.697 53.050 -0.228 0.000 0.863 287 N CB -0.223 38.425 38.487 0.269 0.000 0.983 287 N HN 0.441 nan 8.380 nan 0.000 0.429 288 H N 0.614 118.989 119.070 -1.159 0.000 2.363 288 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 288 H C 1.826 176.874 175.328 -0.468 0.000 1.074 288 H CA 1.180 56.549 56.048 -1.131 0.000 1.354 288 H CB 0.293 29.484 29.762 -0.952 0.000 1.397 288 H HN 0.316 nan 8.280 nan 0.000 0.516 289 E N 0.586 120.537 120.200 -0.415 0.000 2.072 289 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 289 E C 2.509 178.908 176.600 -0.335 0.000 0.985 289 E CA 0.661 56.856 56.400 -0.342 0.000 0.801 289 E CB 0.092 29.630 29.700 -0.270 0.000 0.750 289 E HN 0.466 nan 8.360 nan 0.000 0.452 290 L N 0.058 121.069 121.223 -0.353 0.000 2.141 290 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 290 L C 2.467 179.232 176.870 -0.174 0.000 1.094 290 L CA 0.971 55.635 54.840 -0.294 0.000 0.763 290 L CB -0.483 41.409 42.059 -0.278 0.000 0.908 290 L HN 0.269 nan 8.230 nan 0.000 0.437 291 Y N 0.113 120.250 120.300 -0.272 0.000 2.145 291 Y HA -0.313 4.236 4.550 -0.000 0.000 0.286 291 Y C 2.589 178.382 175.900 -0.178 0.000 1.145 291 Y CA 1.644 59.649 58.100 -0.158 0.000 1.148 291 Y CB 0.032 38.413 38.460 -0.131 0.000 0.981 291 Y HN 0.049 nan 8.280 nan 0.000 0.507 292 M N 0.658 120.185 119.600 -0.121 0.000 2.099 292 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 292 M C 2.603 178.780 176.300 -0.205 0.000 1.067 292 M CA 2.346 57.546 55.300 -0.166 0.000 1.124 292 M CB -1.132 31.344 32.600 -0.207 0.000 1.353 292 M HN 0.267 nan 8.290 nan 0.000 0.410 293 R N 0.269 120.631 120.500 -0.230 0.000 2.103 293 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 293 R C 2.158 178.322 176.300 -0.227 0.000 1.142 293 R CA 2.317 58.272 56.100 -0.241 0.000 0.960 293 R CB -1.742 28.371 30.300 -0.312 0.000 0.858 293 R HN 0.574 nan 8.270 nan 0.000 0.439 294 R N -0.441 119.918 120.500 -0.234 0.000 2.193 294 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 294 R C 1.777 177.964 176.300 -0.189 0.000 1.110 294 R CA 1.449 57.429 56.100 -0.200 0.000 0.988 294 R CB -0.011 30.174 30.300 -0.190 0.000 0.871 294 R HN 0.406 nan 8.270 nan 0.000 0.458 295 R N -0.140 120.232 120.500 -0.213 0.000 2.546 295 R HA 0.119 4.459 4.340 -0.000 0.000 0.320 295 R C 0.166 176.393 176.300 -0.121 0.000 1.021 295 R CA 0.199 56.196 56.100 -0.170 0.000 1.088 295 R CB 1.241 31.415 30.300 -0.209 0.000 1.278 295 R HN -0.048 nan 8.270 nan 0.000 0.557 296 K N 0.565 120.890 120.400 -0.124 0.000 3.333 296 K HA 0.351 4.671 4.320 -0.000 0.000 0.173 296 K C -2.015 174.521 176.600 -0.107 0.000 1.138 296 K CA -0.388 55.839 56.287 -0.100 0.000 0.771 296 K CB -0.321 32.123 32.500 -0.093 0.000 0.982 296 K HN 0.178 nan 8.250 nan 0.000 0.572 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 297 P CB 0.000 31.648 31.700 -0.087 0.000 0.726