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 3c3n_1_C DATA FIRST_RESID 3 DATA SEQUENCE CLKLNLLDHV FANPFMNAAG VLCSTEEDLR CMTASSSGAL VSKSCTSAPR DATA SEQUENCE DGNPEPRYMA VPLGSINSMG LPNLGFDFYL KYASDLHDYS KKPLFLSISG DATA SEQUENCE LSVEENVAMV RRLAPVAQEK GVLLELNLSC PNVPGKPQVA YDFEAMRTYL DATA SEQUENCE QQVSLAYGLP FGVKMPPYFD IAHFDTAAAV LNEFPLVKFV TCVNSVGNGL DATA SEQUENCE VIDAESESVV IKPKQGFGGL GGKYILPTAL ANVNAFYRRC PDKLVFGCGG DATA SEQUENCE VYSGEDAFLH ILAGASMVQV GTALQEEGPG IFTRLEDELL EIMARKGYRT DATA SEQUENCE LEEFRGRVKT I 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 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.053 174.990 0.105 0.000 1.270 3 C CA 0.000 59.076 59.018 0.096 0.000 1.963 3 C CB 0.000 27.786 27.740 0.077 0.000 2.134 4 L N 0.827 122.110 121.223 0.100 0.000 2.592 4 L HA 0.164 4.500 4.340 -0.007 0.000 0.227 4 L C 1.315 178.212 176.870 0.045 0.000 1.127 4 L CA 0.151 55.039 54.840 0.080 0.000 0.884 4 L CB -0.491 41.632 42.059 0.106 0.000 1.065 4 L HN 0.625 nan 8.230 nan 0.000 0.457 5 K N 2.358 122.796 120.400 0.064 0.000 2.402 5 K HA 0.291 4.607 4.320 -0.007 0.000 0.265 5 K C -0.230 176.402 176.600 0.053 0.000 0.978 5 K CA 0.355 56.684 56.287 0.070 0.000 0.913 5 K CB 0.564 33.106 32.500 0.070 0.000 0.954 5 K HN 0.142 nan 8.250 nan 0.000 0.511 6 L N -1.546 119.732 121.223 0.092 0.000 2.703 6 L HA 0.377 4.713 4.340 -0.007 0.000 0.257 6 L C -1.535 175.448 176.870 0.189 0.000 0.923 6 L CA -1.133 53.754 54.840 0.078 0.000 0.936 6 L CB 1.492 43.538 42.059 -0.022 0.000 1.482 6 L HN 0.219 nan 8.230 nan 0.000 0.432 7 N N 3.634 122.426 118.700 0.154 0.000 2.457 7 N HA 0.816 5.552 4.740 -0.007 0.000 0.250 7 N C -1.294 174.353 175.510 0.228 0.000 0.982 7 N CA -0.095 53.079 53.050 0.208 0.000 0.941 7 N CB 1.545 40.106 38.487 0.123 0.000 1.120 7 N HN 0.560 nan 8.380 nan 0.000 0.505 8 L N 2.114 123.572 121.223 0.393 0.000 2.422 8 L HA 0.477 4.813 4.340 -0.007 0.000 0.264 8 L C -0.071 177.088 176.870 0.482 0.000 0.984 8 L CA -1.091 53.951 54.840 0.336 0.000 0.819 8 L CB 1.945 44.085 42.059 0.135 0.000 1.330 8 L HN 0.439 nan 8.230 nan 0.000 0.410 9 L N 3.067 124.503 121.223 0.356 0.000 3.677 9 L HA -0.268 4.068 4.340 -0.007 0.000 0.464 9 L C -0.147 176.981 176.870 0.430 0.000 1.278 9 L CA 0.215 55.283 54.840 0.380 0.000 0.806 9 L CB -1.698 40.624 42.059 0.438 0.000 1.610 9 L HN 0.841 nan 8.230 nan 0.000 0.867 10 D N -1.966 118.582 120.400 0.246 0.000 2.955 10 D HA -0.211 4.425 4.640 -0.007 0.000 0.226 10 D C 0.382 176.642 176.300 -0.066 0.000 1.178 10 D CA 1.734 55.784 54.000 0.082 0.000 0.808 10 D CB -0.701 40.104 40.800 0.008 0.000 1.099 10 D HN 0.740 nan 8.370 nan 0.000 0.421 11 H N -1.978 117.145 119.070 0.089 0.000 2.797 11 H HA 0.631 5.183 4.556 -0.006 0.000 0.372 11 H C -0.191 175.095 175.328 -0.070 0.000 1.168 11 H CA -0.715 55.288 56.048 -0.075 0.000 1.163 11 H CB 1.708 31.302 29.762 -0.279 0.000 1.778 11 H HN -0.191 nan 8.280 nan 0.000 0.551 12 V N 2.886 122.737 119.914 -0.105 0.000 2.435 12 V HA 0.311 4.427 4.120 -0.007 0.000 0.290 12 V C -0.833 175.120 176.094 -0.235 0.000 1.030 12 V CA -0.495 61.781 62.300 -0.040 0.000 0.881 12 V CB 0.477 32.284 31.823 -0.026 0.000 0.983 12 V HN 0.528 nan 8.190 nan 0.000 0.445 13 F N 2.345 122.325 119.950 0.050 0.000 2.493 13 F HA 0.584 5.107 4.527 -0.007 0.000 0.329 13 F C 1.136 176.943 175.800 0.012 0.000 1.126 13 F CA -0.433 57.582 58.000 0.025 0.000 0.937 13 F CB 1.985 40.979 39.000 -0.010 0.000 1.146 13 F HN 0.562 nan 8.300 nan 0.000 0.442 14 A N 3.312 126.223 122.820 0.153 0.000 1.908 14 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 14 A C 0.505 178.160 177.584 0.118 0.000 1.181 14 A CA 2.179 54.281 52.037 0.109 0.000 0.627 14 A CB -0.803 18.247 19.000 0.084 0.000 0.818 14 A HN 0.902 nan 8.150 nan 0.000 0.445 15 N N -3.904 114.874 118.700 0.129 0.000 2.934 15 N HA 0.419 5.155 4.740 -0.007 0.000 0.253 15 N C -2.651 172.836 175.510 -0.038 0.000 1.466 15 N CA -1.212 51.880 53.050 0.071 0.000 0.858 15 N CB 0.976 39.566 38.487 0.172 0.000 1.459 15 N HN -0.169 nan 8.380 nan 0.000 0.532 16 P HA 0.028 nan 4.420 nan 0.000 0.225 16 P C -0.481 176.557 177.300 -0.437 0.000 1.156 16 P CA 0.684 63.510 63.100 -0.457 0.000 0.787 16 P CB 0.002 31.349 31.700 -0.589 0.000 0.802 17 F N 2.165 122.074 119.950 -0.068 0.000 2.484 17 F HA 0.276 4.799 4.527 -0.007 0.000 0.360 17 F C 1.370 177.086 175.800 -0.140 0.000 1.101 17 F CA 0.162 58.153 58.000 -0.014 0.000 1.251 17 F CB -0.012 39.113 39.000 0.208 0.000 1.132 17 F HN -0.066 nan 8.300 nan 0.000 0.570 18 M N 1.639 121.313 119.600 0.123 0.000 3.008 18 M HA 0.452 4.928 4.480 -0.007 0.000 0.271 18 M C -1.482 174.918 176.300 0.168 0.000 1.265 18 M CA -1.221 54.007 55.300 -0.120 0.000 0.817 18 M CB 2.216 34.731 32.600 -0.143 0.000 1.638 18 M HN 0.484 nan 8.290 nan 0.000 0.479 19 N N 1.154 119.912 118.700 0.096 0.000 2.518 19 N HA 0.509 5.245 4.740 -0.007 0.000 0.283 19 N C -0.769 174.783 175.510 0.070 0.000 1.119 19 N CA -0.293 52.902 53.050 0.241 0.000 0.983 19 N CB 1.568 40.167 38.487 0.187 0.000 1.139 19 N HN 0.836 nan 8.380 nan 0.000 0.465 20 A N 1.363 124.215 122.820 0.052 0.000 2.450 20 A HA 0.487 4.803 4.320 -0.007 0.000 0.255 20 A C 0.726 178.311 177.584 0.001 0.000 1.096 20 A CA -0.438 51.601 52.037 0.003 0.000 0.778 20 A CB -0.367 18.634 19.000 0.000 0.000 1.031 20 A HN 0.970 nan 8.150 nan 0.000 0.494 21 A N 1.708 124.521 122.820 -0.012 0.000 2.587 21 A HA 0.439 4.755 4.320 -0.007 0.000 0.235 21 A C 1.691 179.262 177.584 -0.022 0.000 1.044 21 A CA 1.063 53.089 52.037 -0.019 0.000 0.754 21 A CB -0.669 18.322 19.000 -0.016 0.000 0.968 21 A HN 2.766 nan 8.150 nan 0.000 0.509 22 G N 0.742 109.519 108.800 -0.037 0.000 2.258 22 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.233 22 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.233 22 G C 0.188 175.066 174.900 -0.036 0.000 1.006 22 G CA 0.106 45.186 45.100 -0.034 0.000 0.620 22 G HN 1.587 nan 8.290 nan 0.000 0.511 23 V N 1.901 121.799 119.914 -0.027 0.000 2.350 23 V HA 0.638 4.754 4.120 -0.007 0.000 0.276 23 V C 0.954 177.043 176.094 -0.009 0.000 1.028 23 V CA 0.101 62.379 62.300 -0.036 0.000 0.860 23 V CB 1.273 33.080 31.823 -0.027 0.000 0.990 23 V HN 1.321 nan 8.190 nan 0.000 0.453 24 L N 6.563 127.772 121.223 -0.022 0.000 3.746 24 L HA -0.216 4.120 4.340 -0.007 0.000 0.542 24 L C 0.420 177.298 176.870 0.013 0.000 1.268 24 L CA 1.506 56.348 54.840 0.004 0.000 0.818 24 L CB -0.621 41.459 42.059 0.035 0.000 1.472 24 L HN 1.106 nan 8.230 nan 0.000 0.843 25 C N -3.314 115.987 119.300 0.002 0.000 3.959 25 C HA 0.438 4.895 4.460 -0.007 0.000 0.353 25 C C 1.547 176.561 174.990 0.040 0.000 2.916 25 C CA 0.020 59.032 59.018 -0.010 0.000 1.579 25 C CB -0.613 27.105 27.740 -0.036 0.000 3.028 25 C HN 0.510 nan 8.230 nan 0.000 0.342 26 S N 1.574 117.327 115.700 0.088 0.000 2.475 26 S HA 0.162 4.628 4.470 -0.007 0.000 0.224 26 S C 1.164 175.936 174.600 0.287 0.000 1.042 26 S CA 1.365 59.686 58.200 0.203 0.000 0.935 26 S CB 0.299 63.559 63.200 0.100 0.000 0.801 26 S HN 0.950 nan 8.310 nan 0.000 0.509 27 T N -0.562 114.075 114.554 0.139 0.000 2.922 27 T HA 0.463 4.809 4.350 -0.007 0.000 0.281 27 T C 0.731 175.556 174.700 0.208 0.000 1.005 27 T CA -0.713 61.416 62.100 0.048 0.000 0.982 27 T CB 1.585 70.428 68.868 -0.040 0.000 1.158 27 T HN 0.069 nan 8.240 nan 0.000 0.566 28 E N -0.258 120.098 120.200 0.260 0.000 2.106 28 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 28 E C 1.816 178.496 176.600 0.133 0.000 0.984 28 E CA 0.898 57.495 56.400 0.328 0.000 0.806 28 E CB 0.007 29.922 29.700 0.358 0.000 0.750 28 E HN 0.700 nan 8.360 nan 0.000 0.458 29 E N 1.087 121.337 120.200 0.084 0.000 2.107 29 E HA -0.166 4.180 4.350 -0.007 0.000 0.191 29 E C 1.418 178.045 176.600 0.046 0.000 0.982 29 E CA 1.428 57.863 56.400 0.059 0.000 0.809 29 E CB -0.123 29.598 29.700 0.034 0.000 0.756 29 E HN 0.276 nan 8.360 nan 0.000 0.459 30 D N -0.038 120.383 120.400 0.034 0.000 2.097 30 D HA -0.138 4.498 4.640 -0.007 0.000 0.195 30 D C 2.067 178.374 176.300 0.013 0.000 0.989 30 D CA 0.901 54.915 54.000 0.024 0.000 0.827 30 D CB -0.216 40.596 40.800 0.021 0.000 0.966 30 D HN 0.258 nan 8.370 nan 0.000 0.456 31 L N 0.384 121.580 121.223 -0.044 0.000 2.083 31 L HA -0.101 4.235 4.340 -0.007 0.000 0.209 31 L C 2.570 179.489 176.870 0.082 0.000 1.083 31 L CA 1.039 55.803 54.840 -0.127 0.000 0.752 31 L CB -0.211 41.411 42.059 -0.728 0.000 0.899 31 L HN -0.072 nan 8.230 nan 0.000 0.433 32 R N -1.206 119.365 120.500 0.118 0.000 2.148 32 R HA -0.126 4.210 4.340 -0.007 0.000 0.223 32 R C 2.427 178.787 176.300 0.100 0.000 1.088 32 R CA 1.240 57.433 56.100 0.155 0.000 0.985 32 R CB -0.606 29.775 30.300 0.136 0.000 0.880 32 R HN 0.436 nan 8.270 nan 0.000 0.451 33 C N 0.472 119.818 119.300 0.077 0.000 2.466 33 C HA 0.014 4.470 4.460 -0.007 0.000 0.278 33 C C 2.543 177.580 174.990 0.078 0.000 1.288 33 C CA 0.470 59.529 59.018 0.068 0.000 1.722 33 C CB -0.408 27.366 27.740 0.058 0.000 2.017 33 C HN 0.387 nan 8.230 nan 0.000 0.488 34 M N 0.560 120.205 119.600 0.076 0.000 2.175 34 M HA -0.062 4.414 4.480 -0.007 0.000 0.264 34 M C 2.107 178.430 176.300 0.038 0.000 1.063 34 M CA 1.782 57.117 55.300 0.058 0.000 1.119 34 M CB -1.821 30.803 32.600 0.039 0.000 1.377 34 M HN 0.434 nan 8.290 nan 0.000 0.415 35 T N 0.780 115.392 114.554 0.096 0.000 2.821 35 T HA -0.026 4.320 4.350 -0.007 0.000 0.267 35 T C 1.814 176.546 174.700 0.052 0.000 1.046 35 T CA 1.456 63.626 62.100 0.115 0.000 1.139 35 T CB -0.238 68.743 68.868 0.189 0.000 0.871 35 T HN 0.462 nan 8.240 nan 0.000 0.454 36 A N 1.834 124.686 122.820 0.053 0.000 2.014 36 A HA 0.141 4.457 4.320 -0.007 0.000 0.218 36 A C 1.753 179.362 177.584 0.042 0.000 1.163 36 A CA 0.768 52.829 52.037 0.039 0.000 0.652 36 A CB -0.609 18.417 19.000 0.044 0.000 0.808 36 A HN 0.569 nan 8.150 nan 0.000 0.449 37 S N 0.110 115.841 115.700 0.052 0.000 2.598 37 S HA 0.159 4.625 4.470 -0.007 0.000 0.256 37 S C 1.088 175.713 174.600 0.041 0.000 1.350 37 S CA 0.339 58.586 58.200 0.078 0.000 0.984 37 S CB 0.564 63.853 63.200 0.148 0.000 0.930 37 S HN 0.882 nan 8.310 nan 0.000 0.577 38 S N -0.129 115.620 115.700 0.083 0.000 2.603 38 S HA 0.113 4.579 4.470 -0.007 0.000 0.220 38 S C 0.794 175.408 174.600 0.024 0.000 0.967 38 S CA -0.013 58.230 58.200 0.071 0.000 0.920 38 S CB -1.233 62.034 63.200 0.111 0.000 0.773 38 S HN 1.095 nan 8.310 nan 0.000 0.529 39 S N 0.769 116.363 115.700 -0.178 0.000 2.558 39 S HA 0.369 4.835 4.470 -0.007 0.000 0.288 39 S C 1.280 175.800 174.600 -0.135 0.000 1.318 39 S CA -0.151 57.784 58.200 -0.442 0.000 1.056 39 S CB 0.766 63.244 63.200 -1.203 0.000 0.853 39 S HN 0.419 nan 8.310 nan 0.000 0.505 40 G N 1.302 110.093 108.800 -0.016 0.000 2.679 40 G HA2 0.457 4.413 3.960 -0.007 0.000 0.212 40 G HA3 0.457 4.413 3.960 -0.007 0.000 0.212 40 G C 0.395 175.411 174.900 0.193 0.000 1.137 40 G CA 0.322 45.489 45.100 0.112 0.000 0.787 40 G HN 1.430 nan 8.290 nan 0.000 0.534 41 A N -1.154 121.720 122.820 0.091 0.000 2.483 41 A HA 0.681 4.997 4.320 -0.007 0.000 0.294 41 A C -1.590 176.025 177.584 0.052 0.000 1.077 41 A CA -0.375 51.772 52.037 0.184 0.000 0.633 41 A CB 0.381 19.712 19.000 0.552 0.000 1.318 41 A HN 1.005 nan 8.150 nan 0.000 0.455 42 L N -1.928 119.379 121.223 0.141 0.000 2.469 42 L HA 0.992 5.329 4.340 -0.007 0.000 0.256 42 L C -1.474 175.509 176.870 0.189 0.000 1.006 42 L CA -1.057 53.824 54.840 0.069 0.000 0.832 42 L CB 1.805 43.870 42.059 0.010 0.000 1.421 42 L HN 1.289 nan 8.230 nan 0.000 0.410 43 V N 1.285 121.262 119.914 0.104 0.000 2.709 43 V HA 0.674 4.790 4.120 -0.007 0.000 0.308 43 V C 0.083 176.189 176.094 0.020 0.000 1.062 43 V CA 0.335 62.715 62.300 0.133 0.000 0.901 43 V CB 2.371 34.233 31.823 0.066 0.000 1.003 43 V HN 1.167 nan 8.190 nan 0.000 0.425 44 S N 4.954 120.642 115.700 -0.019 0.000 2.614 44 S HA 0.482 4.948 4.470 -0.007 0.000 0.265 44 S C -0.040 174.422 174.600 -0.230 0.000 1.303 44 S CA -0.454 57.651 58.200 -0.160 0.000 1.000 44 S CB 0.918 63.977 63.200 -0.236 0.000 0.935 44 S HN 0.980 nan 8.310 nan 0.000 0.551 45 K N 1.272 121.467 120.400 -0.341 0.000 2.489 45 K HA 0.104 4.420 4.320 -0.007 0.000 0.278 45 K C -0.196 176.215 176.600 -0.316 0.000 1.000 45 K CA 0.462 56.587 56.287 -0.269 0.000 1.012 45 K CB -0.157 32.231 32.500 -0.186 0.000 0.903 45 K HN 0.555 nan 8.250 nan 0.000 0.485 46 S N 3.711 119.327 115.700 -0.140 0.000 2.571 46 S HA 0.016 4.482 4.470 -0.007 0.000 0.297 46 S C 0.134 174.696 174.600 -0.063 0.000 1.234 46 S CA -0.193 57.957 58.200 -0.085 0.000 1.120 46 S CB -1.173 62.007 63.200 -0.034 0.000 0.923 46 S HN 0.701 nan 8.310 nan 0.000 0.504 47 C N 3.678 122.957 119.300 -0.035 0.000 2.349 47 C HA 0.950 5.406 4.460 -0.007 0.000 0.361 47 C C 0.608 175.694 174.990 0.159 0.000 1.189 47 C CA -0.804 58.295 59.018 0.135 0.000 2.155 47 C CB 0.657 28.602 27.740 0.342 0.000 2.336 47 C HN 0.760 nan 8.230 nan 0.000 0.540 48 T N -1.337 113.334 114.554 0.196 0.000 2.927 48 T HA 0.442 4.788 4.350 -0.007 0.000 0.286 48 T C 1.032 175.832 174.700 0.166 0.000 1.040 48 T CA 0.257 62.430 62.100 0.122 0.000 1.010 48 T CB 1.167 70.087 68.868 0.087 0.000 1.177 48 T HN 1.335 nan 8.240 nan 0.000 0.546 49 S N 0.463 116.208 115.700 0.074 0.000 2.372 49 S HA 0.003 4.469 4.470 -0.007 0.000 0.227 49 S C 0.959 175.652 174.600 0.154 0.000 1.044 49 S CA 0.996 59.246 58.200 0.082 0.000 1.050 49 S CB -1.066 62.137 63.200 0.006 0.000 0.901 49 S HN 1.220 nan 8.310 nan 0.000 0.447 50 A N 0.909 123.796 122.820 0.111 0.000 2.309 50 A HA 0.818 5.134 4.320 -0.007 0.000 0.317 50 A C -2.916 174.729 177.584 0.101 0.000 1.134 50 A CA -2.240 49.856 52.037 0.099 0.000 0.866 50 A CB 0.466 19.502 19.000 0.061 0.000 1.329 50 A HN 0.368 nan 8.150 nan 0.000 0.477 51 P HA 0.338 nan 4.420 nan 0.000 0.271 51 P C -0.801 176.532 177.300 0.055 0.000 1.216 51 P CA 0.174 63.310 63.100 0.060 0.000 0.776 51 P CB 0.471 32.181 31.700 0.016 0.000 0.881 52 R N 2.011 122.549 120.500 0.063 0.000 2.599 52 R HA 0.240 4.576 4.340 -0.007 0.000 0.295 52 R C 0.157 176.480 176.300 0.039 0.000 0.963 52 R CA -0.583 55.547 56.100 0.051 0.000 0.883 52 R CB 1.438 31.774 30.300 0.061 0.000 1.171 52 R HN 0.378 nan 8.270 nan 0.000 0.450 53 D N 1.369 121.785 120.400 0.027 0.000 2.347 53 D HA 0.088 4.724 4.640 -0.007 0.000 0.213 53 D C 1.015 177.330 176.300 0.026 0.000 0.985 53 D CA 1.054 55.067 54.000 0.020 0.000 0.879 53 D CB 0.346 41.155 40.800 0.015 0.000 0.919 53 D HN 0.841 nan 8.370 nan 0.000 0.526 54 G N 0.668 109.487 108.800 0.032 0.000 2.725 54 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.220 54 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.220 54 G C -0.195 174.724 174.900 0.032 0.000 1.357 54 G CA -0.684 44.437 45.100 0.034 0.000 0.866 54 G HN 0.143 nan 8.290 nan 0.000 0.548 55 N N 1.095 119.817 118.700 0.036 0.000 2.424 55 N HA 0.528 5.264 4.740 -0.007 0.000 0.257 55 N C -2.389 173.143 175.510 0.036 0.000 1.250 55 N CA -1.002 52.070 53.050 0.036 0.000 0.946 55 N CB 0.058 38.571 38.487 0.042 0.000 1.175 55 N HN 0.358 nan 8.380 nan 0.000 0.477 56 P HA 0.085 nan 4.420 nan 0.000 0.268 56 P C -0.369 176.954 177.300 0.037 0.000 1.204 56 P CA 0.288 63.407 63.100 0.031 0.000 0.768 56 P CB 0.554 32.270 31.700 0.028 0.000 0.842 57 E N 4.075 124.296 120.200 0.036 0.000 2.318 57 E HA 0.251 4.597 4.350 -0.007 0.000 0.265 57 E C -1.858 174.763 176.600 0.036 0.000 1.069 57 E CA -1.895 54.530 56.400 0.042 0.000 0.893 57 E CB 0.018 29.743 29.700 0.041 0.000 1.076 57 E HN 0.433 nan 8.360 nan 0.000 0.414 58 P HA 0.002 nan 4.420 nan 0.000 0.271 58 P C -0.555 176.780 177.300 0.058 0.000 1.216 58 P CA 0.221 63.351 63.100 0.050 0.000 0.771 58 P CB 0.640 32.363 31.700 0.039 0.000 0.864 59 R N 1.598 122.150 120.500 0.088 0.000 2.549 59 R HA 0.270 4.606 4.340 -0.007 0.000 0.361 59 R C -0.693 175.704 176.300 0.162 0.000 0.969 59 R CA -0.505 55.655 56.100 0.099 0.000 1.158 59 R CB 0.243 30.597 30.300 0.090 0.000 1.456 59 R HN 0.432 nan 8.270 nan 0.000 0.540 60 Y N 1.032 121.345 120.300 0.023 0.000 2.479 60 Y HA 0.600 5.146 4.550 -0.006 0.000 0.338 60 Y C -1.752 174.164 175.900 0.027 0.000 1.055 60 Y CA -1.414 56.702 58.100 0.026 0.000 1.023 60 Y CB 2.447 40.922 38.460 0.025 0.000 1.287 60 Y HN 0.043 nan 8.280 nan 0.000 0.447 61 M N 5.705 124.867 119.600 -0.729 0.000 2.206 61 M HA 0.731 5.207 4.480 -0.007 0.000 0.272 61 M C -1.661 174.276 176.300 -0.606 0.000 1.012 61 M CA -0.641 54.377 55.300 -0.470 0.000 0.986 61 M CB 1.476 33.954 32.600 -0.204 0.000 1.740 61 M HN 0.718 nan 8.290 nan 0.000 0.472 62 A N 4.358 126.941 122.820 -0.394 0.000 2.366 62 A HA 0.706 5.022 4.320 -0.007 0.000 0.272 62 A C -0.466 177.070 177.584 -0.080 0.000 1.135 62 A CA -0.243 51.688 52.037 -0.176 0.000 0.804 62 A CB 0.017 19.040 19.000 0.038 0.000 1.064 62 A HN 1.308 nan 8.150 nan 0.000 0.499 63 V N 0.327 120.220 119.914 -0.035 0.000 3.074 63 V HA 0.583 4.700 4.120 -0.007 0.000 0.314 63 V C -2.225 173.847 176.094 -0.036 0.000 1.117 63 V CA -1.955 60.338 62.300 -0.012 0.000 1.014 63 V CB 1.104 32.956 31.823 0.048 0.000 1.057 63 V HN 0.557 nan 8.190 nan 0.000 0.438 64 P HA -0.121 nan 4.420 nan 0.000 0.218 64 P C 0.960 178.142 177.300 -0.196 0.000 1.154 64 P CA 1.399 64.438 63.100 -0.102 0.000 0.872 64 P CB 0.045 31.691 31.700 -0.088 0.000 0.790 65 L N -2.191 118.836 121.223 -0.327 0.000 2.848 65 L HA 0.381 4.717 4.340 -0.007 0.000 0.240 65 L C 1.396 177.936 176.870 -0.550 0.000 1.232 65 L CA 0.726 55.197 54.840 -0.615 0.000 1.031 65 L CB -0.790 40.602 42.059 -1.112 0.000 1.338 65 L HN 0.165 nan 8.230 nan 0.000 0.509 66 G N -0.041 108.679 108.800 -0.134 0.000 2.254 66 G HA2 -0.051 3.905 3.960 -0.007 0.000 0.193 66 G HA3 -0.051 3.905 3.960 -0.007 0.000 0.193 66 G C -0.539 174.441 174.900 0.134 0.000 1.233 66 G CA 0.035 45.212 45.100 0.128 0.000 1.290 66 G HN 0.424 nan 8.290 nan 0.000 0.517 67 S N -1.081 114.730 115.700 0.184 0.000 2.588 67 S HA 0.769 5.235 4.470 -0.007 0.000 0.269 67 S C -1.144 173.471 174.600 0.026 0.000 1.157 67 S CA 0.066 58.273 58.200 0.012 0.000 0.824 67 S CB 2.041 65.185 63.200 -0.094 0.000 1.126 67 S HN 1.987 nan 8.310 nan 0.000 0.464 68 I N 1.526 122.020 120.570 -0.126 0.000 2.730 68 I HA 0.791 4.957 4.170 -0.007 0.000 0.298 68 I C -2.062 174.001 176.117 -0.090 0.000 1.089 68 I CA -0.604 60.650 61.300 -0.078 0.000 1.041 68 I CB 1.973 39.915 38.000 -0.096 0.000 1.235 68 I HN 1.108 nan 8.210 nan 0.000 0.423 69 N N 2.830 121.542 118.700 0.020 0.000 2.635 69 N HA 0.184 4.920 4.740 -0.007 0.000 0.260 69 N C -1.772 173.793 175.510 0.091 0.000 1.078 69 N CA -0.655 52.453 53.050 0.097 0.000 1.012 69 N CB 1.872 40.517 38.487 0.263 0.000 1.677 69 N HN 0.258 nan 8.380 nan 0.000 0.514 70 S N 2.795 118.547 115.700 0.087 0.000 2.449 70 S HA 0.195 4.661 4.470 -0.007 0.000 0.237 70 S C 1.165 175.810 174.600 0.075 0.000 1.214 70 S CA -0.657 57.590 58.200 0.077 0.000 1.226 70 S CB -0.410 62.834 63.200 0.074 0.000 0.904 70 S HN 0.580 nan 8.310 nan 0.000 0.490 71 M N 1.188 120.841 119.600 0.087 0.000 2.124 71 M HA -0.100 4.376 4.480 -0.007 0.000 0.253 71 M C 1.846 178.177 176.300 0.052 0.000 1.077 71 M CA 1.971 57.314 55.300 0.072 0.000 1.085 71 M CB -1.891 30.747 32.600 0.063 0.000 1.320 71 M HN 0.733 nan 8.290 nan 0.000 0.404 72 G N 0.083 108.910 108.800 0.045 0.000 2.165 72 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.226 72 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.226 72 G C 0.278 175.200 174.900 0.036 0.000 1.035 72 G CA 0.111 45.233 45.100 0.037 0.000 0.744 72 G HN 0.537 nan 8.290 nan 0.000 0.501 73 L N -1.791 119.453 121.223 0.034 0.000 3.677 73 L HA -0.122 4.214 4.340 -0.007 0.000 0.464 73 L C -1.449 175.453 176.870 0.053 0.000 1.278 73 L CA 0.617 55.479 54.840 0.038 0.000 0.806 73 L CB -1.121 40.959 42.059 0.036 0.000 1.610 73 L HN 0.428 nan 8.230 nan 0.000 0.867 74 P HA 0.127 nan 4.420 nan 0.000 0.276 74 P C -0.629 176.725 177.300 0.089 0.000 1.264 74 P CA 0.244 63.378 63.100 0.057 0.000 0.769 74 P CB 0.958 32.681 31.700 0.039 0.000 0.840 75 N N 3.345 122.123 118.700 0.131 0.000 2.647 75 N HA 0.190 4.926 4.740 -0.007 0.000 0.266 75 N C 0.066 175.698 175.510 0.203 0.000 1.373 75 N CA -0.875 52.333 53.050 0.262 0.000 0.807 75 N CB 1.021 39.726 38.487 0.362 0.000 1.513 75 N HN 0.098 nan 8.380 nan 0.000 0.505 76 L N 0.083 121.419 121.223 0.187 0.000 2.645 76 L HA 0.280 4.616 4.340 -0.007 0.000 0.235 76 L C 0.962 177.785 176.870 -0.079 0.000 1.150 76 L CA 0.385 55.135 54.840 -0.151 0.000 0.911 76 L CB -1.148 40.536 42.059 -0.624 0.000 1.077 76 L HN 0.974 nan 8.230 nan 0.000 0.438 77 G N -0.689 108.199 108.800 0.147 0.000 2.692 77 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.686 77 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.686 77 G C -0.095 174.983 174.900 0.297 0.000 1.243 77 G CA -0.227 44.991 45.100 0.196 0.000 0.782 77 G HN 0.037 nan 8.290 nan 0.000 0.625 78 F N 1.266 121.342 119.950 0.209 0.000 2.126 78 F HA -0.071 4.452 4.527 -0.007 0.000 0.299 78 F C 2.244 178.141 175.800 0.160 0.000 1.096 78 F CA 2.669 60.809 58.000 0.233 0.000 1.255 78 F CB -0.234 38.848 39.000 0.136 0.000 0.997 78 F HN 0.572 nan 8.300 nan 0.000 0.479 79 D N 0.066 120.512 120.400 0.077 0.000 2.154 79 D HA -0.296 4.340 4.640 -0.007 0.000 0.190 79 D C 2.047 178.270 176.300 -0.127 0.000 1.003 79 D CA 2.028 55.992 54.000 -0.060 0.000 0.849 79 D CB -0.883 39.948 40.800 0.052 0.000 0.942 79 D HN 0.381 nan 8.370 nan 0.000 0.446 80 F N 0.250 120.046 119.950 -0.256 0.000 2.065 80 F HA -0.284 4.239 4.527 -0.007 0.000 0.298 80 F C 1.984 177.623 175.800 -0.268 0.000 1.112 80 F CA 1.465 59.269 58.000 -0.327 0.000 1.212 80 F CB -0.717 37.954 39.000 -0.550 0.000 0.975 80 F HN 0.019 nan 8.300 nan 0.000 0.476 81 Y N -0.404 119.710 120.300 -0.311 0.000 2.263 81 Y HA -0.076 4.470 4.550 -0.007 0.000 0.292 81 Y C 2.249 177.961 175.900 -0.314 0.000 1.130 81 Y CA 1.048 58.914 58.100 -0.389 0.000 1.179 81 Y CB -1.193 37.191 38.460 -0.126 0.000 0.998 81 Y HN 0.153 nan 8.280 nan 0.000 0.532 82 L N 0.733 121.746 121.223 -0.351 0.000 2.042 82 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 82 L C 2.399 179.148 176.870 -0.201 0.000 1.076 82 L CA 1.844 56.458 54.840 -0.376 0.000 0.749 82 L CB -0.578 41.027 42.059 -0.758 0.000 0.893 82 L HN 0.112 nan 8.230 nan 0.000 0.432 83 K N -1.872 118.398 120.400 -0.217 0.000 2.057 83 K HA -0.271 4.045 4.320 -0.007 0.000 0.207 83 K C 2.278 178.803 176.600 -0.125 0.000 1.049 83 K CA 1.866 58.070 56.287 -0.138 0.000 0.931 83 K CB -0.422 32.016 32.500 -0.103 0.000 0.714 83 K HN 0.384 nan 8.250 nan 0.000 0.440 84 Y N 0.904 120.985 120.300 -0.366 0.000 2.145 84 Y HA -0.245 4.301 4.550 -0.006 0.000 0.286 84 Y C 2.026 177.864 175.900 -0.102 0.000 1.145 84 Y CA 1.766 59.691 58.100 -0.292 0.000 1.148 84 Y CB -0.554 37.623 38.460 -0.473 0.000 0.981 84 Y HN 0.154 nan 8.280 nan 0.000 0.507 85 A N -0.347 122.457 122.820 -0.027 0.000 1.908 85 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 85 A C 2.470 180.119 177.584 0.109 0.000 1.181 85 A CA 2.637 54.700 52.037 0.044 0.000 0.627 85 A CB -1.392 17.673 19.000 0.109 0.000 0.818 85 A HN 0.615 nan 8.150 nan 0.000 0.445 86 S N -1.702 114.010 115.700 0.020 0.000 2.446 86 S HA -0.038 4.428 4.470 -0.007 0.000 0.225 86 S C 1.227 175.833 174.600 0.011 0.000 1.016 86 S CA 1.202 59.417 58.200 0.025 0.000 0.943 86 S CB -0.075 63.119 63.200 -0.010 0.000 0.786 86 S HN 0.580 nan 8.310 nan 0.000 0.508 87 D N 0.292 120.670 120.400 -0.037 0.000 2.434 87 D HA 0.287 4.923 4.640 -0.007 0.000 0.288 87 D C 1.825 178.068 176.300 -0.095 0.000 1.083 87 D CA 0.263 54.236 54.000 -0.045 0.000 0.903 87 D CB 0.183 40.964 40.800 -0.032 0.000 1.476 87 D HN 0.312 nan 8.370 nan 0.000 0.502 88 L N 0.574 121.686 121.223 -0.184 0.000 2.127 88 L HA 0.055 4.391 4.340 -0.007 0.000 0.203 88 L C 1.162 177.755 176.870 -0.462 0.000 1.080 88 L CA 0.364 55.061 54.840 -0.238 0.000 0.768 88 L CB -0.370 41.649 42.059 -0.068 0.000 0.924 88 L HN 0.007 nan 8.230 nan 0.000 0.444 89 H N 1.371 119.842 119.070 -0.998 0.000 2.886 89 H HA 0.020 4.573 4.556 -0.006 0.000 0.329 89 H C -0.507 174.466 175.328 -0.590 0.000 1.044 89 H CA -0.577 54.864 56.048 -1.013 0.000 1.456 89 H CB 0.311 29.271 29.762 -1.336 0.000 1.464 89 H HN -0.023 nan 8.280 nan 0.000 0.573 90 D N 4.306 124.081 120.400 -1.042 0.000 2.411 90 D HA -0.026 4.610 4.640 -0.007 0.000 0.225 90 D C -0.061 175.735 176.300 -0.840 0.000 1.156 90 D CA -0.174 53.441 54.000 -0.641 0.000 0.874 90 D CB -0.095 40.477 40.800 -0.381 0.000 1.034 90 D HN 0.585 nan 8.370 nan 0.000 0.502 91 Y N 1.595 121.667 120.300 -0.381 0.000 2.616 91 Y HA -0.112 4.434 4.550 -0.007 0.000 0.296 91 Y C 2.566 178.394 175.900 -0.119 0.000 1.154 91 Y CA 0.862 58.870 58.100 -0.154 0.000 1.325 91 Y CB -0.079 38.368 38.460 -0.021 0.000 1.007 91 Y HN 0.453 nan 8.280 nan 0.000 0.542 92 S N -0.818 114.862 115.700 -0.033 0.000 2.453 92 S HA -0.102 4.364 4.470 -0.007 0.000 0.231 92 S C 1.866 176.434 174.600 -0.054 0.000 1.005 92 S CA 0.447 58.627 58.200 -0.033 0.000 0.949 92 S CB 0.015 63.189 63.200 -0.044 0.000 0.774 92 S HN 0.200 nan 8.310 nan 0.000 0.510 93 K N 1.934 122.268 120.400 -0.110 0.000 2.007 93 K HA 0.128 4.444 4.320 -0.007 0.000 0.206 93 K C 0.766 177.348 176.600 -0.030 0.000 1.047 93 K CA 1.287 57.524 56.287 -0.084 0.000 0.937 93 K CB -0.253 32.166 32.500 -0.135 0.000 0.718 93 K HN 0.813 nan 8.250 nan 0.000 0.438 94 K N -0.815 119.589 120.400 0.006 0.000 2.660 94 K HA 0.307 4.623 4.320 -0.007 0.000 0.285 94 K C -3.292 173.361 176.600 0.089 0.000 0.997 94 K CA -1.495 54.808 56.287 0.027 0.000 0.861 94 K CB 1.224 33.751 32.500 0.044 0.000 1.469 94 K HN -0.303 nan 8.250 nan 0.000 0.395 95 P HA 0.063 nan 4.420 nan 0.000 0.268 95 P C -1.134 176.069 177.300 -0.161 0.000 1.205 95 P CA -0.438 62.551 63.100 -0.184 0.000 0.771 95 P CB 0.383 31.680 31.700 -0.671 0.000 0.858 96 L N 4.430 125.495 121.223 -0.262 0.000 2.322 96 L HA 0.590 4.926 4.340 -0.007 0.000 0.281 96 L C -1.460 175.256 176.870 -0.256 0.000 1.014 96 L CA -0.373 54.262 54.840 -0.341 0.000 0.815 96 L CB 0.332 41.981 42.059 -0.684 0.000 1.247 96 L HN 0.134 nan 8.230 nan 0.000 0.421 97 F N 5.119 125.069 119.950 0.001 0.000 2.469 97 F HA 0.553 5.076 4.527 -0.006 0.000 0.332 97 F C -0.283 175.553 175.800 0.061 0.000 1.103 97 F CA -0.487 57.565 58.000 0.087 0.000 0.979 97 F CB 1.801 40.871 39.000 0.117 0.000 1.137 97 F HN 0.361 nan 8.300 nan 0.000 0.463 98 L N 3.005 124.383 121.223 0.259 0.000 2.318 98 L HA 0.459 4.796 4.340 -0.007 0.000 0.277 98 L C -0.277 176.682 176.870 0.147 0.000 1.008 98 L CA -0.261 54.672 54.840 0.156 0.000 0.846 98 L CB 1.012 43.165 42.059 0.156 0.000 1.220 98 L HN 0.606 nan 8.230 nan 0.000 0.423 99 S N 5.592 121.336 115.700 0.073 0.000 2.523 99 S HA 0.515 4.981 4.470 -0.007 0.000 0.275 99 S C -0.217 174.394 174.600 0.019 0.000 1.281 99 S CA -0.608 57.622 58.200 0.050 0.000 1.050 99 S CB 0.332 63.539 63.200 0.011 0.000 0.937 99 S HN 0.480 nan 8.310 nan 0.000 0.492 100 I N 3.880 124.464 120.570 0.023 0.000 2.493 100 I HA 0.402 4.568 4.170 -0.007 0.000 0.298 100 I C 0.289 176.402 176.117 -0.006 0.000 0.998 100 I CA -0.344 60.965 61.300 0.014 0.000 1.137 100 I CB 1.761 39.733 38.000 -0.046 0.000 1.310 100 I HN 0.662 nan 8.210 nan 0.000 0.445 101 S N 3.919 119.621 115.700 0.004 0.000 2.539 101 S HA 0.394 4.860 4.470 -0.007 0.000 0.185 101 S C 0.152 174.763 174.600 0.019 0.000 1.181 101 S CA -0.508 57.696 58.200 0.007 0.000 1.216 101 S CB -0.057 63.144 63.200 0.000 0.000 1.476 101 S HN 0.885 nan 8.310 nan 0.000 0.395 102 G N 1.089 109.893 108.800 0.006 0.000 2.484 102 G HA2 0.310 4.267 3.960 -0.007 0.000 0.235 102 G HA3 0.310 4.267 3.960 -0.007 0.000 0.235 102 G C 0.661 175.589 174.900 0.048 0.000 1.282 102 G CA -0.428 44.672 45.100 -0.001 0.000 0.857 102 G HN 0.646 nan 8.290 nan 0.000 0.571 103 L N 1.045 122.289 121.223 0.035 0.000 2.627 103 L HA 0.215 4.551 4.340 -0.007 0.000 0.233 103 L C 1.114 178.032 176.870 0.079 0.000 1.144 103 L CA 0.259 55.130 54.840 0.052 0.000 0.892 103 L CB -0.937 41.139 42.059 0.029 0.000 1.039 103 L HN 0.590 nan 8.230 nan 0.000 0.442 104 S N -3.302 112.439 115.700 0.068 0.000 2.565 104 S HA 0.189 4.655 4.470 -0.007 0.000 0.269 104 S C 0.105 174.590 174.600 -0.192 0.000 1.153 104 S CA -0.476 57.742 58.200 0.029 0.000 0.835 104 S CB 1.957 65.144 63.200 -0.022 0.000 1.122 104 S HN -0.233 nan 8.310 nan 0.000 0.462 105 V N 1.395 121.024 119.914 -0.475 0.000 2.490 105 V HA -0.105 4.011 4.120 -0.007 0.000 0.250 105 V C 2.036 177.878 176.094 -0.420 0.000 1.061 105 V CA 2.726 64.519 62.300 -0.845 0.000 1.064 105 V CB -1.070 30.248 31.823 -0.842 0.000 0.670 105 V HN 0.933 nan 8.190 nan 0.000 0.461 106 E N 0.072 120.120 120.200 -0.254 0.000 2.072 106 E HA -0.209 4.137 4.350 -0.007 0.000 0.191 106 E C 2.179 178.678 176.600 -0.170 0.000 0.985 106 E CA 1.508 57.802 56.400 -0.176 0.000 0.801 106 E CB -0.322 29.308 29.700 -0.116 0.000 0.750 106 E HN 0.727 nan 8.360 nan 0.000 0.452 107 E N 0.601 120.707 120.200 -0.157 0.000 2.051 107 E HA -0.197 4.149 4.350 -0.007 0.000 0.192 107 E C 1.667 178.144 176.600 -0.204 0.000 0.991 107 E CA 0.966 57.278 56.400 -0.147 0.000 0.799 107 E CB 0.034 29.675 29.700 -0.098 0.000 0.748 107 E HN 0.186 nan 8.360 nan 0.000 0.449 108 N N 0.232 118.800 118.700 -0.220 0.000 2.120 108 N HA -0.140 4.596 4.740 -0.007 0.000 0.188 108 N C 1.950 177.294 175.510 -0.277 0.000 1.024 108 N CA 0.954 53.855 53.050 -0.248 0.000 0.852 108 N CB -0.284 38.066 38.487 -0.229 0.000 1.003 108 N HN 0.055 nan 8.380 nan 0.000 0.424 109 V N 1.715 121.477 119.914 -0.253 0.000 2.343 109 V HA -0.188 3.928 4.120 -0.007 0.000 0.247 109 V C 2.447 178.436 176.094 -0.175 0.000 1.051 109 V CA 1.765 63.942 62.300 -0.204 0.000 1.036 109 V CB -0.911 30.808 31.823 -0.175 0.000 0.654 109 V HN 0.283 nan 8.190 nan 0.000 0.451 110 A N -0.697 122.015 122.820 -0.180 0.000 1.902 110 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 110 A C 2.246 179.690 177.584 -0.232 0.000 1.181 110 A CA 2.223 54.165 52.037 -0.158 0.000 0.623 110 A CB -0.422 18.495 19.000 -0.138 0.000 0.818 110 A HN 0.498 nan 8.150 nan 0.000 0.443 111 M N -0.295 119.065 119.600 -0.400 0.000 2.098 111 M HA -0.111 4.365 4.480 -0.007 0.000 0.262 111 M C 2.286 178.312 176.300 -0.456 0.000 1.072 111 M CA 1.822 56.643 55.300 -0.798 0.000 1.133 111 M CB -0.613 31.336 32.600 -1.085 0.000 1.344 111 M HN 0.447 nan 8.290 nan 0.000 0.414 112 V N -1.190 118.546 119.914 -0.296 0.000 2.594 112 V HA -0.221 3.895 4.120 -0.007 0.000 0.253 112 V C 2.075 178.237 176.094 0.114 0.000 1.069 112 V CA 1.620 63.838 62.300 -0.137 0.000 1.082 112 V CB -1.034 30.601 31.823 -0.313 0.000 0.680 112 V HN 0.408 nan 8.190 nan 0.000 0.469 113 R N 0.330 120.842 120.500 0.020 0.000 2.096 113 R HA -0.038 4.298 4.340 -0.007 0.000 0.235 113 R C 2.612 178.972 176.300 0.099 0.000 1.127 113 R CA 1.926 58.060 56.100 0.056 0.000 0.968 113 R CB -0.305 29.997 30.300 0.003 0.000 0.861 113 R HN 0.533 nan 8.270 nan 0.000 0.440 114 R N -0.011 120.563 120.500 0.123 0.000 2.127 114 R HA -0.027 4.309 4.340 -0.007 0.000 0.217 114 R C 2.126 178.607 176.300 0.302 0.000 1.074 114 R CA 0.484 56.715 56.100 0.218 0.000 0.991 114 R CB -0.207 30.294 30.300 0.335 0.000 0.895 114 R HN 0.079 nan 8.270 nan 0.000 0.450 115 L N 0.936 122.394 121.223 0.391 0.000 2.109 115 L HA 0.049 4.385 4.340 -0.007 0.000 0.207 115 L C 2.147 179.231 176.870 0.356 0.000 1.086 115 L CA 1.549 56.641 54.840 0.420 0.000 0.760 115 L CB -0.676 41.645 42.059 0.438 0.000 0.910 115 L HN 0.106 nan 8.230 nan 0.000 0.437 116 A N 1.325 124.350 122.820 0.343 0.000 1.870 116 A HA -0.220 4.096 4.320 -0.007 0.000 0.219 116 A C 0.141 177.735 177.584 0.016 0.000 1.224 116 A CA 2.541 54.616 52.037 0.062 0.000 0.650 116 A CB -2.448 16.530 19.000 -0.036 0.000 0.836 116 A HN 0.515 nan 8.150 nan 0.000 0.454 117 P HA -0.137 nan 4.420 nan 0.000 0.216 117 P C 1.652 178.963 177.300 0.018 0.000 1.150 117 P CA 1.888 64.997 63.100 0.016 0.000 0.843 117 P CB -0.304 31.413 31.700 0.028 0.000 0.787 118 V N 1.059 121.006 119.914 0.056 0.000 2.244 118 V HA -0.216 3.900 4.120 -0.007 0.000 0.244 118 V C 2.951 179.062 176.094 0.028 0.000 1.042 118 V CA 2.365 64.691 62.300 0.043 0.000 1.006 118 V CB -1.738 30.128 31.823 0.072 0.000 0.641 118 V HN 0.109 nan 8.190 nan 0.000 0.446 119 A N -0.452 122.419 122.820 0.085 0.000 1.917 119 A HA -0.346 3.971 4.320 -0.007 0.000 0.219 119 A C 2.165 179.748 177.584 -0.001 0.000 1.182 119 A CA 2.389 54.475 52.037 0.081 0.000 0.633 119 A CB -0.681 18.434 19.000 0.192 0.000 0.819 119 A HN 0.555 nan 8.150 nan 0.000 0.448 120 Q N -0.087 119.694 119.800 -0.032 0.000 2.152 120 Q HA -0.225 4.111 4.340 -0.007 0.000 0.206 120 Q C 1.878 177.839 176.000 -0.065 0.000 0.985 120 Q CA 2.522 58.291 55.803 -0.057 0.000 0.863 120 Q CB -0.267 28.433 28.738 -0.062 0.000 0.904 120 Q HN 0.818 nan 8.270 nan 0.000 0.422 121 E N -1.671 118.487 120.200 -0.070 0.000 2.251 121 E HA -0.054 4.292 4.350 -0.007 0.000 0.194 121 E C 1.237 177.738 176.600 -0.165 0.000 0.964 121 E CA 0.321 56.664 56.400 -0.095 0.000 0.868 121 E CB 0.229 29.886 29.700 -0.072 0.000 0.828 121 E HN 0.051 nan 8.360 nan 0.000 0.481 122 K N -0.584 119.684 120.400 -0.220 0.000 2.308 122 K HA 0.155 4.471 4.320 -0.007 0.000 0.197 122 K C 1.161 177.426 176.600 -0.558 0.000 1.049 122 K CA 0.924 56.911 56.287 -0.501 0.000 0.991 122 K CB 1.076 33.228 32.500 -0.580 0.000 0.836 122 K HN 0.273 nan 8.250 nan 0.000 0.500 123 G N 1.679 110.351 108.800 -0.213 0.000 2.141 123 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.231 123 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.231 123 G C 0.125 175.096 174.900 0.118 0.000 0.984 123 G CA 0.275 45.393 45.100 0.030 0.000 0.660 123 G HN 0.190 nan 8.290 nan 0.000 0.525 124 V N 1.198 121.149 119.914 0.062 0.000 2.673 124 V HA 0.508 4.624 4.120 -0.007 0.000 0.303 124 V C 0.799 176.950 176.094 0.095 0.000 1.046 124 V CA 0.078 62.469 62.300 0.152 0.000 1.126 124 V CB 0.767 32.723 31.823 0.222 0.000 0.934 124 V HN 0.347 nan 8.190 nan 0.000 0.487 125 L N 6.802 128.000 121.223 -0.042 0.000 2.309 125 L HA 0.467 4.803 4.340 -0.007 0.000 0.282 125 L C -0.272 176.783 176.870 0.308 0.000 1.036 125 L CA -0.724 54.168 54.840 0.086 0.000 0.806 125 L CB 1.557 43.466 42.059 -0.249 0.000 1.220 125 L HN 0.616 nan 8.230 nan 0.000 0.429 126 L N 3.275 124.732 121.223 0.389 0.000 2.326 126 L HA 0.327 4.663 4.340 -0.007 0.000 0.278 126 L C -0.197 176.888 176.870 0.358 0.000 1.092 126 L CA 0.372 55.360 54.840 0.247 0.000 0.810 126 L CB 1.009 42.981 42.059 -0.145 0.000 1.153 126 L HN 0.623 nan 8.230 nan 0.000 0.439 127 E N 4.639 125.012 120.200 0.288 0.000 2.207 127 E HA 0.246 4.592 4.350 -0.007 0.000 0.250 127 E C -1.490 175.157 176.600 0.079 0.000 0.890 127 E CA -0.847 55.701 56.400 0.247 0.000 0.749 127 E CB 1.124 31.042 29.700 0.363 0.000 1.193 127 E HN 0.664 nan 8.360 nan 0.000 0.423 128 L N 4.912 126.155 121.223 0.033 0.000 2.369 128 L HA 0.213 4.549 4.340 -0.007 0.000 0.279 128 L C -0.323 176.536 176.870 -0.019 0.000 1.108 128 L CA 0.021 54.861 54.840 -0.001 0.000 0.852 128 L CB 0.424 42.508 42.059 0.042 0.000 1.169 128 L HN 0.393 nan 8.230 nan 0.000 0.452 129 N N 5.475 124.161 118.700 -0.023 0.000 2.482 129 N HA 0.154 4.890 4.740 -0.007 0.000 0.242 129 N C -0.328 175.134 175.510 -0.079 0.000 1.100 129 N CA 0.041 53.063 53.050 -0.047 0.000 0.946 129 N CB 0.189 38.656 38.487 -0.034 0.000 1.227 129 N HN 0.703 nan 8.380 nan 0.000 0.508 130 L N 2.016 123.165 121.223 -0.122 0.000 2.984 130 L HA 0.211 4.547 4.340 -0.007 0.000 0.246 130 L C 0.586 177.308 176.870 -0.247 0.000 1.268 130 L CA -0.105 54.614 54.840 -0.200 0.000 1.054 130 L CB -0.130 41.806 42.059 -0.204 0.000 1.393 130 L HN 0.525 nan 8.230 nan 0.000 0.532 131 S N -2.998 112.573 115.700 -0.215 0.000 3.053 131 S HA 0.036 4.502 4.470 -0.007 0.000 0.255 131 S C 0.206 174.691 174.600 -0.193 0.000 0.976 131 S CA -0.544 57.490 58.200 -0.275 0.000 1.159 131 S CB -0.367 62.661 63.200 -0.286 0.000 1.110 131 S HN 0.298 nan 8.310 nan 0.000 0.633 132 C N 5.370 124.591 119.300 -0.131 0.000 2.633 132 C HA 0.432 4.888 4.460 -0.007 0.000 0.415 132 C C -1.487 173.459 174.990 -0.075 0.000 1.393 132 C CA -0.826 58.147 59.018 -0.076 0.000 1.700 132 C CB 0.415 28.127 27.740 -0.047 0.000 2.541 132 C HN 0.505 nan 8.230 nan 0.000 0.603 133 P HA 0.194 nan 4.420 nan 0.000 0.278 133 P C 0.005 177.316 177.300 0.020 0.000 1.502 133 P CA 0.346 63.439 63.100 -0.012 0.000 1.114 133 P CB 0.123 31.828 31.700 0.009 0.000 1.541 134 N N -0.559 118.151 118.700 0.016 0.000 2.171 134 N HA 0.085 4.821 4.740 -0.007 0.000 0.212 134 N C 0.101 175.625 175.510 0.024 0.000 1.184 134 N CA 0.119 53.188 53.050 0.032 0.000 0.888 134 N CB 1.152 39.665 38.487 0.043 0.000 1.038 134 N HN -0.019 nan 8.380 nan 0.000 0.517 135 V N 3.953 123.873 119.914 0.011 0.000 2.405 135 V HA 0.212 4.328 4.120 -0.007 0.000 0.264 135 V C -2.083 174.014 176.094 0.004 0.000 1.048 135 V CA -1.375 60.931 62.300 0.009 0.000 0.966 135 V CB 0.760 32.586 31.823 0.004 0.000 1.015 135 V HN -0.085 nan 8.190 nan 0.000 0.477 136 P HA 0.182 nan 4.420 nan 0.000 0.264 136 P C 1.096 178.391 177.300 -0.007 0.000 1.183 136 P CA 1.417 64.514 63.100 -0.003 0.000 0.763 136 P CB 0.647 32.347 31.700 0.000 0.000 0.807 137 G N 2.370 111.160 108.800 -0.016 0.000 2.304 137 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.252 137 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.252 137 G C 0.062 174.955 174.900 -0.012 0.000 1.014 137 G CA -0.134 44.957 45.100 -0.014 0.000 0.619 137 G HN 0.549 nan 8.290 nan 0.000 0.525 138 K N 2.116 122.509 120.400 -0.011 0.000 2.354 138 K HA 0.360 4.676 4.320 -0.007 0.000 0.257 138 K C -2.511 174.072 176.600 -0.028 0.000 1.062 138 K CA -1.395 54.883 56.287 -0.015 0.000 0.971 138 K CB 2.336 34.830 32.500 -0.010 0.000 1.305 138 K HN 0.294 nan 8.250 nan 0.000 0.449 139 P HA 0.089 nan 4.420 nan 0.000 0.275 139 P C -0.716 176.542 177.300 -0.069 0.000 1.228 139 P CA -0.506 62.578 63.100 -0.027 0.000 0.786 139 P CB 0.703 32.396 31.700 -0.012 0.000 0.927 140 Q N 0.749 120.496 119.800 -0.089 0.000 2.436 140 Q HA -0.040 4.296 4.340 -0.007 0.000 0.326 140 Q C 1.380 177.235 176.000 -0.242 0.000 1.079 140 Q CA 0.311 55.975 55.803 -0.231 0.000 1.049 140 Q CB -0.238 28.209 28.738 -0.486 0.000 1.047 140 Q HN 0.176 nan 8.270 nan 0.000 0.386 141 V N 2.802 122.536 119.914 -0.301 0.000 2.261 141 V HA -0.330 3.786 4.120 -0.007 0.000 0.246 141 V C 1.873 177.797 176.094 -0.282 0.000 1.047 141 V CA 2.289 64.371 62.300 -0.363 0.000 1.015 141 V CB -0.837 30.590 31.823 -0.659 0.000 0.642 141 V HN 1.013 nan 8.190 nan 0.000 0.446 142 A N -1.611 121.042 122.820 -0.278 0.000 2.194 142 A HA -0.225 4.091 4.320 -0.007 0.000 0.220 142 A C 1.939 179.479 177.584 -0.074 0.000 1.162 142 A CA 1.547 53.512 52.037 -0.121 0.000 0.674 142 A CB -0.658 18.277 19.000 -0.110 0.000 0.789 142 A HN 0.627 nan 8.150 nan 0.000 0.470 143 Y N -0.465 119.679 120.300 -0.260 0.000 2.490 143 Y HA 0.094 4.639 4.550 -0.008 0.000 0.285 143 Y C 0.677 176.211 175.900 -0.610 0.000 1.117 143 Y CA -0.232 57.631 58.100 -0.395 0.000 1.262 143 Y CB 0.130 38.438 38.460 -0.254 0.000 1.043 143 Y HN 0.331 nan 8.280 nan 0.000 0.553 144 D N -0.175 120.068 120.400 -0.263 0.000 2.443 144 D HA 0.062 4.698 4.640 -0.007 0.000 0.221 144 D C 0.498 176.690 176.300 -0.180 0.000 1.097 144 D CA -0.330 53.531 54.000 -0.231 0.000 0.865 144 D CB 0.061 40.799 40.800 -0.102 0.000 1.034 144 D HN -0.089 nan 8.370 nan 0.000 0.511 145 F N 2.223 122.211 119.950 0.064 0.000 2.202 145 F HA -0.111 4.414 4.527 -0.004 0.000 0.301 145 F C 2.314 178.160 175.800 0.075 0.000 1.082 145 F CA 1.154 59.197 58.000 0.072 0.000 1.313 145 F CB -0.498 38.537 39.000 0.058 0.000 1.024 145 F HN 0.480 nan 8.300 nan 0.000 0.495 146 E N 0.670 120.997 120.200 0.212 0.000 2.072 146 E HA -0.115 4.231 4.350 -0.007 0.000 0.190 146 E C 2.189 178.874 176.600 0.142 0.000 0.982 146 E CA 1.259 57.758 56.400 0.165 0.000 0.803 146 E CB -0.416 29.356 29.700 0.120 0.000 0.755 146 E HN 0.181 nan 8.360 nan 0.000 0.453 147 A N 1.158 124.034 122.820 0.094 0.000 1.902 147 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 147 A C 2.386 180.016 177.584 0.075 0.000 1.181 147 A CA 1.836 53.920 52.037 0.078 0.000 0.623 147 A CB -0.755 18.228 19.000 -0.029 0.000 0.818 147 A HN 0.524 nan 8.150 nan 0.000 0.443 148 M N -0.934 118.686 119.600 0.034 0.000 2.117 148 M HA -0.164 4.312 4.480 -0.007 0.000 0.262 148 M C 2.328 178.688 176.300 0.100 0.000 1.065 148 M CA 2.111 57.432 55.300 0.034 0.000 1.114 148 M CB -0.175 32.496 32.600 0.118 0.000 1.361 148 M HN 0.468 nan 8.290 nan 0.000 0.408 149 R N -0.645 119.967 120.500 0.187 0.000 2.091 149 R HA -0.144 4.192 4.340 -0.007 0.000 0.238 149 R C 1.717 178.122 176.300 0.176 0.000 1.136 149 R CA 2.345 58.600 56.100 0.259 0.000 0.959 149 R CB -0.445 30.042 30.300 0.312 0.000 0.856 149 R HN 0.399 nan 8.270 nan 0.000 0.437 150 T N -0.278 114.379 114.554 0.172 0.000 2.737 150 T HA -0.141 4.205 4.350 -0.007 0.000 0.265 150 T C 1.456 176.208 174.700 0.087 0.000 1.038 150 T CA 1.502 63.686 62.100 0.140 0.000 1.144 150 T CB -0.413 68.545 68.868 0.150 0.000 0.866 150 T HN 0.339 nan 8.240 nan 0.000 0.434 151 Y N 1.060 121.311 120.300 -0.081 0.000 2.224 151 Y HA -0.040 4.506 4.550 -0.006 0.000 0.289 151 Y C 2.215 177.994 175.900 -0.200 0.000 1.146 151 Y CA 0.705 58.732 58.100 -0.120 0.000 1.182 151 Y CB -0.285 38.114 38.460 -0.102 0.000 0.983 151 Y HN 0.136 nan 8.280 nan 0.000 0.524 152 L N -0.714 120.391 121.223 -0.196 0.000 2.179 152 L HA -0.187 4.149 4.340 -0.007 0.000 0.208 152 L C 2.265 178.774 176.870 -0.603 0.000 1.096 152 L CA 0.940 55.437 54.840 -0.572 0.000 0.779 152 L CB -0.490 40.790 42.059 -1.298 0.000 0.922 152 L HN 0.285 nan 8.230 nan 0.000 0.443 153 Q N -0.399 119.201 119.800 -0.333 0.000 2.016 153 Q HA -0.210 4.126 4.340 -0.007 0.000 0.200 153 Q C 2.312 178.337 176.000 0.042 0.000 0.978 153 Q CA 1.188 57.073 55.803 0.137 0.000 0.833 153 Q CB -0.100 28.785 28.738 0.245 0.000 0.895 153 Q HN 0.443 nan 8.270 nan 0.000 0.427 154 Q N 0.120 119.896 119.800 -0.040 0.000 2.061 154 Q HA -0.127 4.209 4.340 -0.007 0.000 0.204 154 Q C 2.309 178.241 176.000 -0.114 0.000 0.984 154 Q CA 1.173 56.927 55.803 -0.082 0.000 0.846 154 Q CB -0.553 28.091 28.738 -0.156 0.000 0.902 154 Q HN 0.235 nan 8.270 nan 0.000 0.421 155 V N 0.788 120.597 119.914 -0.175 0.000 2.261 155 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 155 V C 2.391 178.360 176.094 -0.208 0.000 1.047 155 V CA 1.900 64.027 62.300 -0.288 0.000 1.015 155 V CB -0.741 30.793 31.823 -0.481 0.000 0.642 155 V HN 0.290 nan 8.190 nan 0.000 0.446 156 S N -0.086 115.594 115.700 -0.032 0.000 2.365 156 S HA -0.240 4.226 4.470 -0.007 0.000 0.225 156 S C 1.861 176.544 174.600 0.138 0.000 1.039 156 S CA 1.949 60.277 58.200 0.214 0.000 1.033 156 S CB -0.449 62.982 63.200 0.385 0.000 0.887 156 S HN 0.378 nan 8.310 nan 0.000 0.447 157 L N 1.245 122.522 121.223 0.090 0.000 1.988 157 L HA -0.020 4.316 4.340 -0.007 0.000 0.207 157 L C 2.492 179.381 176.870 0.031 0.000 1.071 157 L CA 1.889 56.767 54.840 0.063 0.000 0.744 157 L CB -0.838 41.251 42.059 0.050 0.000 0.893 157 L HN 0.292 nan 8.230 nan 0.000 0.433 158 A N -2.298 120.523 122.820 0.003 0.000 1.968 158 A HA -0.228 4.088 4.320 -0.007 0.000 0.217 158 A C 2.147 179.760 177.584 0.048 0.000 1.169 158 A CA 1.554 53.590 52.037 -0.002 0.000 0.638 158 A CB -0.777 18.196 19.000 -0.045 0.000 0.812 158 A HN 0.547 nan 8.150 nan 0.000 0.446 159 Y N -0.367 119.854 120.300 -0.132 0.000 2.230 159 Y HA 0.283 4.830 4.550 -0.006 0.000 0.294 159 Y C 1.943 177.817 175.900 -0.044 0.000 1.120 159 Y CA 0.962 58.983 58.100 -0.131 0.000 1.129 159 Y CB -0.451 37.833 38.460 -0.294 0.000 1.040 159 Y HN 0.468 nan 8.280 nan 0.000 0.519 160 G N 0.704 109.512 108.800 0.014 0.000 2.175 160 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.265 160 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.265 160 G C -0.053 174.799 174.900 -0.079 0.000 0.979 160 G CA 0.757 45.847 45.100 -0.016 0.000 0.663 160 G HN 0.379 nan 8.290 nan 0.000 0.533 161 L N 0.736 121.834 121.223 -0.208 0.000 2.301 161 L HA 0.570 4.907 4.340 -0.007 0.000 0.264 161 L C -1.885 175.128 176.870 0.238 0.000 1.016 161 L CA -2.748 51.985 54.840 -0.178 0.000 0.821 161 L CB 2.210 43.891 42.059 -0.631 0.000 1.346 161 L HN -0.150 nan 8.230 nan 0.000 0.429 162 P HA 0.134 nan 4.420 nan 0.000 0.268 162 P C -1.300 176.323 177.300 0.539 0.000 1.205 162 P CA 0.326 63.621 63.100 0.325 0.000 0.771 162 P CB 0.416 32.250 31.700 0.223 0.000 0.858 163 F N -0.269 119.770 119.950 0.149 0.000 2.779 163 F HA 0.811 5.334 4.527 -0.007 0.000 0.316 163 F C -0.861 174.650 175.800 -0.482 0.000 1.164 163 F CA -1.087 56.925 58.000 0.019 0.000 0.924 163 F CB 0.872 39.884 39.000 0.021 0.000 1.348 163 F HN 0.448 nan 8.300 nan 0.000 0.467 164 G N 0.176 108.377 108.800 -0.999 0.000 2.537 164 G HA2 0.649 4.605 3.960 -0.007 0.000 0.308 164 G HA3 0.649 4.605 3.960 -0.007 0.000 0.308 164 G C -2.206 172.150 174.900 -0.908 0.000 1.237 164 G CA -1.221 42.567 45.100 -2.187 0.000 0.968 164 G HN 0.721 nan 8.290 nan 0.000 0.481 165 V N 0.537 120.022 119.914 -0.715 0.000 2.487 165 V HA 0.412 4.528 4.120 -0.007 0.000 0.298 165 V C -0.265 175.708 176.094 -0.202 0.000 1.028 165 V CA -1.083 61.034 62.300 -0.304 0.000 0.860 165 V CB 1.644 33.320 31.823 -0.246 0.000 0.991 165 V HN 0.693 nan 8.190 nan 0.000 0.427 166 K N 5.841 126.176 120.400 -0.109 0.000 2.273 166 K HA 0.419 4.735 4.320 -0.007 0.000 0.287 166 K C -0.240 176.287 176.600 -0.123 0.000 1.089 166 K CA -0.091 56.151 56.287 -0.074 0.000 0.909 166 K CB 0.217 32.694 32.500 -0.039 0.000 1.123 166 K HN 0.493 nan 8.250 nan 0.000 0.473 167 M N 6.355 125.867 119.600 -0.147 0.000 2.274 167 M HA 0.334 4.810 4.480 -0.007 0.000 0.344 167 M C -2.090 174.091 176.300 -0.199 0.000 1.161 167 M CA -2.616 52.578 55.300 -0.177 0.000 1.126 167 M CB 0.726 33.180 32.600 -0.245 0.000 1.522 167 M HN 0.459 nan 8.290 nan 0.000 0.461 168 P HA 0.378 nan 4.420 nan 0.000 0.282 168 P C -2.800 174.282 177.300 -0.363 0.000 1.259 168 P CA -1.685 61.157 63.100 -0.431 0.000 0.826 168 P CB 0.257 31.406 31.700 -0.918 0.000 1.064 169 P HA 0.166 nan 4.420 nan 0.000 0.276 169 P C -1.109 176.102 177.300 -0.149 0.000 1.230 169 P CA 0.294 63.337 63.100 -0.096 0.000 0.776 169 P CB 0.233 31.903 31.700 -0.050 0.000 0.888 170 Y N 1.433 121.793 120.300 0.100 0.000 2.420 170 Y HA 0.404 4.951 4.550 -0.006 0.000 0.334 170 Y C 0.790 176.407 175.900 -0.471 0.000 1.094 170 Y CA -0.457 57.712 58.100 0.114 0.000 1.126 170 Y CB 1.310 39.931 38.460 0.270 0.000 1.217 170 Y HN 0.224 nan 8.280 nan 0.000 0.462 171 F N -0.028 119.959 119.950 0.061 0.000 2.791 171 F HA 0.240 4.766 4.527 -0.003 0.000 0.316 171 F C -0.326 175.322 175.800 -0.254 0.000 1.134 171 F CA -0.548 57.418 58.000 -0.057 0.000 1.222 171 F CB 0.708 39.723 39.000 0.025 0.000 1.034 171 F HN 0.331 nan 8.300 nan 0.000 0.516 172 D N 0.408 120.569 120.400 -0.397 0.000 2.787 172 D HA 0.299 4.935 4.640 -0.007 0.000 0.246 172 D C 1.045 176.929 176.300 -0.693 0.000 1.150 172 D CA -0.306 53.384 54.000 -0.518 0.000 0.864 172 D CB 1.580 41.837 40.800 -0.905 0.000 1.481 172 D HN -0.151 nan 8.370 nan 0.000 0.509 173 I N 2.602 122.938 120.570 -0.391 0.000 2.286 173 I HA -0.186 3.980 4.170 -0.007 0.000 0.248 173 I C 2.297 178.321 176.117 -0.155 0.000 1.115 173 I CA 1.072 62.269 61.300 -0.170 0.000 1.392 173 I CB -1.506 36.490 38.000 -0.006 0.000 1.065 173 I HN 0.522 nan 8.210 nan 0.000 0.418 174 A N 0.296 123.001 122.820 -0.191 0.000 1.908 174 A HA -0.237 4.079 4.320 -0.007 0.000 0.218 174 A C 2.191 179.746 177.584 -0.049 0.000 1.181 174 A CA 1.675 53.650 52.037 -0.104 0.000 0.627 174 A CB -1.209 17.745 19.000 -0.076 0.000 0.818 174 A HN 0.543 nan 8.150 nan 0.000 0.445 175 H N -2.448 116.527 119.070 -0.158 0.000 2.389 175 H HA -0.099 4.452 4.556 -0.008 0.000 0.299 175 H C 1.843 176.943 175.328 -0.380 0.000 1.081 175 H CA 1.061 57.023 56.048 -0.143 0.000 1.345 175 H CB -0.142 29.684 29.762 0.106 0.000 1.393 175 H HN 0.522 nan 8.280 nan 0.000 0.520 176 F N 1.462 121.291 119.950 -0.201 0.000 2.102 176 F HA -0.176 4.348 4.527 -0.005 0.000 0.298 176 F C 2.082 177.587 175.800 -0.491 0.000 1.105 176 F CA 0.900 58.606 58.000 -0.490 0.000 1.239 176 F CB -0.607 38.145 39.000 -0.413 0.000 0.991 176 F HN 0.121 nan 8.300 nan 0.000 0.474 177 D N -0.423 119.905 120.400 -0.121 0.000 2.092 177 D HA -0.140 4.496 4.640 -0.007 0.000 0.193 177 D C 2.291 178.452 176.300 -0.233 0.000 0.994 177 D CA 2.139 56.044 54.000 -0.158 0.000 0.828 177 D CB -0.930 39.805 40.800 -0.108 0.000 0.963 177 D HN 0.188 nan 8.370 nan 0.000 0.450 178 T N 0.784 115.127 114.554 -0.351 0.000 2.777 178 T HA -0.064 4.282 4.350 -0.007 0.000 0.266 178 T C 2.038 176.325 174.700 -0.687 0.000 1.040 178 T CA 1.450 63.209 62.100 -0.569 0.000 1.141 178 T CB -0.347 68.011 68.868 -0.850 0.000 0.868 178 T HN 0.196 nan 8.240 nan 0.000 0.444 179 A N 1.680 124.067 122.820 -0.722 0.000 1.883 179 A HA 0.102 4.418 4.320 -0.007 0.000 0.217 179 A C 2.671 180.324 177.584 0.116 0.000 1.186 179 A CA 1.962 53.881 52.037 -0.195 0.000 0.624 179 A CB -1.226 17.773 19.000 -0.001 0.000 0.822 179 A HN 0.510 nan 8.150 nan 0.000 0.444 180 A N -0.157 122.726 122.820 0.105 0.000 1.877 180 A HA 0.139 4.455 4.320 -0.007 0.000 0.216 180 A C 2.546 180.149 177.584 0.032 0.000 1.186 180 A CA 2.281 54.400 52.037 0.137 0.000 0.620 180 A CB -1.185 17.777 19.000 -0.064 0.000 0.822 180 A HN 1.182 nan 8.150 nan 0.000 0.443 181 A N -0.619 122.163 122.820 -0.063 0.000 1.917 181 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 181 A C 2.261 179.831 177.584 -0.024 0.000 1.182 181 A CA 2.107 54.104 52.037 -0.067 0.000 0.633 181 A CB -0.964 17.968 19.000 -0.112 0.000 0.819 181 A HN 0.423 nan 8.150 nan 0.000 0.448 182 V N -0.360 119.560 119.914 0.010 0.000 2.283 182 V HA -0.214 3.902 4.120 -0.007 0.000 0.243 182 V C 2.547 178.793 176.094 0.253 0.000 1.039 182 V CA 1.842 64.224 62.300 0.137 0.000 1.016 182 V CB -0.749 31.187 31.823 0.189 0.000 0.650 182 V HN 0.565 nan 8.190 nan 0.000 0.449 183 L N 0.465 121.817 121.223 0.214 0.000 2.042 183 L HA -0.202 4.134 4.340 -0.007 0.000 0.210 183 L C 2.187 179.156 176.870 0.165 0.000 1.076 183 L CA 1.509 56.478 54.840 0.215 0.000 0.749 183 L CB -0.663 41.474 42.059 0.131 0.000 0.893 183 L HN 0.386 nan 8.230 nan 0.000 0.432 184 N N -0.128 118.614 118.700 0.070 0.000 2.571 184 N HA -0.173 4.563 4.740 -0.007 0.000 0.189 184 N C 1.495 176.953 175.510 -0.087 0.000 1.154 184 N CA 0.628 53.676 53.050 -0.004 0.000 0.907 184 N CB 0.029 38.503 38.487 -0.021 0.000 0.977 184 N HN 0.512 nan 8.380 nan 0.000 0.449 185 E N -0.371 119.717 120.200 -0.186 0.000 2.442 185 E HA 0.002 4.348 4.350 -0.007 0.000 0.195 185 E C -0.643 175.515 176.600 -0.737 0.000 1.030 185 E CA 0.112 56.219 56.400 -0.487 0.000 0.869 185 E CB 0.206 29.497 29.700 -0.682 0.000 0.857 185 E HN 0.072 nan 8.360 nan 0.000 0.505 186 F N 1.339 121.286 119.950 -0.006 0.000 2.359 186 F HA 0.330 4.853 4.527 -0.006 0.000 0.369 186 F C -1.674 174.099 175.800 -0.044 0.000 1.084 186 F CA -2.517 55.482 58.000 -0.002 0.000 1.096 186 F CB 1.626 40.635 39.000 0.014 0.000 1.335 186 F HN -0.064 nan 8.300 nan 0.000 0.457 187 P HA -0.176 nan 4.420 nan 0.000 0.219 187 P C 1.568 178.891 177.300 0.038 0.000 1.146 187 P CA 1.327 64.447 63.100 0.034 0.000 0.808 187 P CB 0.509 32.224 31.700 0.026 0.000 0.779 188 L N -0.749 120.531 121.223 0.095 0.000 2.201 188 L HA -0.036 4.300 4.340 -0.007 0.000 0.212 188 L C 1.085 177.828 176.870 -0.213 0.000 1.105 188 L CA 0.496 55.395 54.840 0.098 0.000 0.775 188 L CB -0.548 41.731 42.059 0.367 0.000 0.913 188 L HN -0.227 nan 8.230 nan 0.000 0.440 189 V N 2.154 121.831 119.914 -0.395 0.000 2.356 189 V HA -0.055 4.061 4.120 -0.007 0.000 0.244 189 V C 1.259 177.140 176.094 -0.355 0.000 1.120 189 V CA 0.333 62.217 62.300 -0.694 0.000 1.181 189 V CB -0.105 31.432 31.823 -0.477 0.000 1.244 189 V HN 0.283 nan 8.190 nan 0.000 0.487 190 K N 3.642 123.872 120.400 -0.284 0.000 2.296 190 K HA 0.094 4.410 4.320 -0.007 0.000 0.200 190 K C 0.284 176.883 176.600 -0.002 0.000 1.048 190 K CA 0.763 57.018 56.287 -0.053 0.000 0.966 190 K CB 0.042 32.603 32.500 0.103 0.000 0.754 190 K HN 0.677 nan 8.250 nan 0.000 0.466 191 F N -1.163 118.624 119.950 -0.272 0.000 2.601 191 F HA 0.536 5.059 4.527 -0.007 0.000 0.309 191 F C -1.040 174.512 175.800 -0.415 0.000 1.089 191 F CA -1.893 55.862 58.000 -0.408 0.000 0.940 191 F CB 1.274 39.773 39.000 -0.836 0.000 1.273 191 F HN -0.279 nan 8.300 nan 0.000 0.450 192 V N 0.132 119.963 119.914 -0.138 0.000 2.483 192 V HA 0.597 4.713 4.120 -0.007 0.000 0.297 192 V C -0.507 175.561 176.094 -0.044 0.000 1.027 192 V CA -0.694 61.490 62.300 -0.192 0.000 0.855 192 V CB 0.897 32.572 31.823 -0.246 0.000 0.995 192 V HN 0.920 nan 8.190 nan 0.000 0.424 193 T N 4.207 118.756 114.554 -0.008 0.000 2.727 193 T HA 0.373 4.719 4.350 -0.007 0.000 0.298 193 T C -0.110 174.592 174.700 0.003 0.000 0.942 193 T CA -0.020 62.122 62.100 0.071 0.000 0.997 193 T CB 0.197 69.133 68.868 0.114 0.000 0.917 193 T HN 0.894 nan 8.240 nan 0.000 0.487 194 C N 4.878 124.204 119.300 0.042 0.000 2.298 194 C HA 0.816 5.272 4.460 -0.007 0.000 0.323 194 C C 0.561 175.617 174.990 0.110 0.000 1.284 194 C CA -0.951 58.099 59.018 0.054 0.000 1.577 194 C CB -0.730 27.071 27.740 0.103 0.000 2.249 194 C HN 0.819 nan 8.230 nan 0.000 0.497 195 V N 1.553 121.524 119.914 0.096 0.000 3.167 195 V HA 0.692 4.808 4.120 -0.007 0.000 0.310 195 V C -0.499 175.612 176.094 0.029 0.000 1.207 195 V CA -0.632 61.696 62.300 0.046 0.000 1.059 195 V CB 1.614 33.474 31.823 0.062 0.000 1.079 195 V HN 0.729 nan 8.190 nan 0.000 0.446 196 N N 0.380 119.073 118.700 -0.013 0.000 2.322 196 N HA 0.301 5.037 4.740 -0.007 0.000 0.270 196 N C 0.225 175.752 175.510 0.029 0.000 1.286 196 N CA 0.019 53.061 53.050 -0.013 0.000 0.948 196 N CB 1.272 39.719 38.487 -0.067 0.000 1.164 196 N HN 0.912 nan 8.380 nan 0.000 0.551 197 S N -0.139 115.584 115.700 0.038 0.000 2.560 197 S HA 0.049 4.515 4.470 -0.007 0.000 0.284 197 S C 0.048 174.711 174.600 0.105 0.000 1.327 197 S CA -0.574 57.673 58.200 0.078 0.000 1.055 197 S CB 0.426 63.669 63.200 0.071 0.000 0.868 197 S HN 0.316 nan 8.310 nan 0.000 0.506 198 V N 3.605 123.613 119.914 0.156 0.000 2.434 198 V HA 0.177 4.293 4.120 -0.007 0.000 0.281 198 V C 1.288 177.462 176.094 0.133 0.000 1.005 198 V CA -0.033 62.397 62.300 0.216 0.000 1.089 198 V CB -0.586 31.382 31.823 0.241 0.000 0.978 198 V HN 0.970 nan 8.190 nan 0.000 0.474 199 G N 4.109 113.005 108.800 0.159 0.000 2.483 199 G HA2 0.220 4.176 3.960 -0.007 0.000 0.248 199 G HA3 0.220 4.176 3.960 -0.007 0.000 0.248 199 G C 0.440 175.402 174.900 0.103 0.000 1.248 199 G CA -0.353 44.820 45.100 0.123 0.000 0.838 199 G HN 0.885 nan 8.290 nan 0.000 0.566 200 N N -0.347 118.424 118.700 0.118 0.000 2.725 200 N HA -0.151 4.585 4.740 -0.007 0.000 0.251 200 N C 0.794 176.376 175.510 0.120 0.000 1.031 200 N CA 0.994 54.169 53.050 0.208 0.000 0.720 200 N CB -0.905 37.740 38.487 0.264 0.000 0.930 200 N HN 0.891 nan 8.380 nan 0.000 0.543 201 G N -0.216 108.555 108.800 -0.048 0.000 2.528 201 G HA2 0.578 4.534 3.960 -0.007 0.000 0.289 201 G HA3 0.578 4.534 3.960 -0.007 0.000 0.289 201 G C -0.278 174.401 174.900 -0.368 0.000 1.192 201 G CA -0.455 44.527 45.100 -0.196 0.000 0.921 201 G HN 0.204 nan 8.290 nan 0.000 0.512 202 L N 1.104 122.060 121.223 -0.444 0.000 2.446 202 L HA 0.505 4.841 4.340 -0.007 0.000 0.268 202 L C -0.638 176.039 176.870 -0.322 0.000 0.975 202 L CA -0.575 53.940 54.840 -0.542 0.000 0.848 202 L CB 1.950 43.503 42.059 -0.844 0.000 1.225 202 L HN 0.262 nan 8.230 nan 0.000 0.410 203 V N 6.623 126.393 119.914 -0.240 0.000 2.383 203 V HA 0.461 4.577 4.120 -0.007 0.000 0.275 203 V C 0.210 176.232 176.094 -0.119 0.000 1.036 203 V CA -0.184 62.027 62.300 -0.149 0.000 0.889 203 V CB 1.306 33.068 31.823 -0.102 0.000 0.985 203 V HN 0.578 nan 8.190 nan 0.000 0.459 204 I N 3.786 124.301 120.570 -0.092 0.000 2.406 204 I HA 0.348 4.514 4.170 -0.007 0.000 0.290 204 I C -0.400 175.693 176.117 -0.041 0.000 0.999 204 I CA -0.562 60.698 61.300 -0.067 0.000 1.124 204 I CB 2.006 39.966 38.000 -0.066 0.000 1.289 204 I HN 0.542 nan 8.210 nan 0.000 0.441 205 D N 4.513 124.894 120.400 -0.031 0.000 2.317 205 D HA 0.373 5.009 4.640 -0.007 0.000 0.252 205 D C 0.859 177.149 176.300 -0.017 0.000 1.174 205 D CA -0.029 53.959 54.000 -0.020 0.000 0.866 205 D CB 1.819 42.609 40.800 -0.016 0.000 1.127 205 D HN 0.617 nan 8.370 nan 0.000 0.467 206 A N 4.094 126.906 122.820 -0.014 0.000 1.858 206 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 206 A C 1.925 179.504 177.584 -0.009 0.000 1.190 206 A CA 1.759 53.789 52.037 -0.011 0.000 0.617 206 A CB -0.745 18.250 19.000 -0.009 0.000 0.827 206 A HN 0.819 nan 8.150 nan 0.000 0.443 207 E N 0.427 120.623 120.200 -0.007 0.000 2.023 207 E HA -0.223 4.123 4.350 -0.007 0.000 0.196 207 E C 2.106 178.703 176.600 -0.005 0.000 1.003 207 E CA 2.175 58.572 56.400 -0.005 0.000 0.809 207 E CB -0.230 29.468 29.700 -0.005 0.000 0.755 207 E HN 0.681 nan 8.360 nan 0.000 0.449 208 S N -0.266 115.431 115.700 -0.006 0.000 2.481 208 S HA -0.077 4.389 4.470 -0.007 0.000 0.231 208 S C 0.502 175.099 174.600 -0.005 0.000 0.996 208 S CA 0.893 59.090 58.200 -0.004 0.000 0.942 208 S CB -0.215 62.982 63.200 -0.004 0.000 0.768 208 S HN 0.452 nan 8.310 nan 0.000 0.520 209 E N 0.820 121.015 120.200 -0.008 0.000 2.586 209 E HA -0.182 4.164 4.350 -0.007 0.000 0.259 209 E C -0.101 176.494 176.600 -0.008 0.000 1.107 209 E CA 0.669 57.064 56.400 -0.008 0.000 0.754 209 E CB -2.106 27.591 29.700 -0.005 0.000 1.335 209 E HN 0.732 nan 8.360 nan 0.000 0.411 210 S N -0.965 114.728 115.700 -0.010 0.000 2.569 210 S HA 0.652 5.118 4.470 -0.007 0.000 0.280 210 S C 0.183 174.772 174.600 -0.019 0.000 1.111 210 S CA -0.482 57.712 58.200 -0.009 0.000 0.887 210 S CB 2.002 65.201 63.200 -0.002 0.000 1.095 210 S HN 0.571 nan 8.310 nan 0.000 0.476 211 V N 2.047 121.949 119.914 -0.020 0.000 2.999 211 V HA 0.315 4.431 4.120 -0.007 0.000 0.307 211 V C 1.651 177.728 176.094 -0.029 0.000 1.084 211 V CA 0.298 62.575 62.300 -0.038 0.000 1.155 211 V CB 0.314 32.118 31.823 -0.033 0.000 0.975 211 V HN 1.373 nan 8.190 nan 0.000 0.490 212 V N 1.916 121.805 119.914 -0.043 0.000 3.129 212 V HA 0.254 4.370 4.120 -0.007 0.000 0.259 212 V C 0.843 176.923 176.094 -0.023 0.000 1.116 212 V CA 1.108 63.388 62.300 -0.034 0.000 1.127 212 V CB -1.366 30.428 31.823 -0.048 0.000 0.742 212 V HN 0.881 nan 8.190 nan 0.000 0.474 213 I N -2.853 117.706 120.570 -0.019 0.000 2.740 213 I HA 0.563 4.729 4.170 -0.007 0.000 0.303 213 I C 0.894 177.024 176.117 0.022 0.000 1.044 213 I CA -0.986 60.316 61.300 0.005 0.000 1.064 213 I CB 2.185 40.189 38.000 0.006 0.000 1.249 213 I HN -0.107 nan 8.210 nan 0.000 0.433 214 K N 2.256 122.676 120.400 0.033 0.000 2.186 214 K HA 0.303 4.619 4.320 -0.007 0.000 0.202 214 K C -1.699 174.930 176.600 0.048 0.000 1.052 214 K CA 0.067 56.377 56.287 0.037 0.000 0.965 214 K CB -0.629 31.890 32.500 0.032 0.000 0.746 214 K HN 0.530 nan 8.250 nan 0.000 0.457 215 P HA 0.068 nan 4.420 nan 0.000 0.274 215 P C -1.151 176.200 177.300 0.085 0.000 1.237 215 P CA 0.079 63.215 63.100 0.059 0.000 0.793 215 P CB 0.621 32.356 31.700 0.058 0.000 0.977 216 K N 1.406 121.848 120.400 0.070 0.000 3.213 216 K HA -0.289 4.027 4.320 -0.007 0.000 0.266 216 K C -0.055 176.645 176.600 0.166 0.000 0.911 216 K CA 0.656 56.989 56.287 0.076 0.000 0.684 216 K CB -1.694 30.854 32.500 0.080 0.000 1.402 216 K HN 0.509 nan 8.250 nan 0.000 0.465 217 Q N -2.965 116.916 119.800 0.134 0.000 2.450 217 Q HA -0.307 4.029 4.340 -0.007 0.000 0.255 217 Q C 0.817 176.964 176.000 0.246 0.000 1.003 217 Q CA 0.933 56.842 55.803 0.177 0.000 1.097 217 Q CB -1.846 26.998 28.738 0.176 0.000 1.544 217 Q HN 0.974 nan 8.270 nan 0.000 0.531 218 G N -1.317 107.593 108.800 0.184 0.000 2.159 218 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.227 218 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.227 218 G C -0.273 174.623 174.900 -0.007 0.000 0.986 218 G CA -0.124 45.012 45.100 0.060 0.000 0.651 218 G HN 0.246 nan 8.290 nan 0.000 0.523 219 F N 1.570 121.510 119.950 -0.017 0.000 2.411 219 F HA 0.630 5.152 4.527 -0.008 0.000 0.355 219 F C 1.008 176.800 175.800 -0.013 0.000 1.117 219 F CA 0.184 58.171 58.000 -0.021 0.000 1.139 219 F CB 1.683 40.671 39.000 -0.020 0.000 1.120 219 F HN 0.318 nan 8.300 nan 0.000 0.493 220 G N 1.175 110.019 108.800 0.072 0.000 2.695 220 G HA2 0.532 4.488 3.960 -0.007 0.000 0.290 220 G HA3 0.532 4.488 3.960 -0.007 0.000 0.290 220 G C -0.780 174.141 174.900 0.034 0.000 1.410 220 G CA -0.855 44.281 45.100 0.059 0.000 0.844 220 G HN 0.818 nan 8.290 nan 0.000 0.478 221 G N -0.625 108.206 108.800 0.051 0.000 2.406 221 G HA2 0.484 4.440 3.960 -0.007 0.000 0.251 221 G HA3 0.484 4.440 3.960 -0.007 0.000 0.251 221 G C 0.028 174.955 174.900 0.045 0.000 1.271 221 G CA -0.280 44.852 45.100 0.053 0.000 0.859 221 G HN 0.567 nan 8.290 nan 0.000 0.540 222 L N 1.654 122.899 121.223 0.037 0.000 2.357 222 L HA 0.740 5.076 4.340 -0.007 0.000 0.273 222 L C 0.907 177.863 176.870 0.143 0.000 1.080 222 L CA -0.421 54.446 54.840 0.046 0.000 0.803 222 L CB 1.643 43.659 42.059 -0.072 0.000 1.174 222 L HN 0.670 nan 8.230 nan 0.000 0.443 223 G N -0.154 108.774 108.800 0.213 0.000 2.695 223 G HA2 0.678 4.634 3.960 -0.007 0.000 0.290 223 G HA3 0.678 4.634 3.960 -0.007 0.000 0.290 223 G C -0.463 174.604 174.900 0.278 0.000 1.410 223 G CA -0.078 45.151 45.100 0.216 0.000 0.844 223 G HN 0.973 nan 8.290 nan 0.000 0.478 224 G N 0.041 108.990 108.800 0.249 0.000 2.475 224 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.223 224 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.223 224 G C 1.032 176.173 174.900 0.401 0.000 1.201 224 G CA 0.473 45.794 45.100 0.368 0.000 0.962 224 G HN 0.809 nan 8.290 nan 0.000 0.586 225 K N -0.510 120.056 120.400 0.277 0.000 2.063 225 K HA -0.099 4.217 4.320 -0.007 0.000 0.208 225 K C 2.164 178.805 176.600 0.068 0.000 1.048 225 K CA 2.330 58.634 56.287 0.027 0.000 0.928 225 K CB -0.592 31.744 32.500 -0.274 0.000 0.713 225 K HN 0.540 nan 8.250 nan 0.000 0.442 226 Y N 1.082 121.443 120.300 0.102 0.000 2.228 226 Y HA -0.182 4.366 4.550 -0.003 0.000 0.285 226 Y C 2.076 178.048 175.900 0.121 0.000 1.178 226 Y CA 1.428 59.583 58.100 0.090 0.000 1.202 226 Y CB -0.519 37.989 38.460 0.081 0.000 0.974 226 Y HN 0.220 nan 8.280 nan 0.000 0.527 227 I N -4.334 116.424 120.570 0.314 0.000 4.147 227 I HA 0.181 4.347 4.170 -0.007 0.000 0.329 227 I C 1.438 177.687 176.117 0.219 0.000 1.424 227 I CA -0.033 61.429 61.300 0.271 0.000 1.127 227 I CB -0.024 38.136 38.000 0.265 0.000 1.128 227 I HN -0.041 nan 8.210 nan 0.000 0.417 228 L N 3.035 124.378 121.223 0.200 0.000 1.989 228 L HA 0.101 4.437 4.340 -0.007 0.000 0.211 228 L C -0.593 176.326 176.870 0.082 0.000 1.071 228 L CA 2.538 57.472 54.840 0.157 0.000 0.749 228 L CB -1.685 40.464 42.059 0.150 0.000 0.890 228 L HN 0.122 nan 8.230 nan 0.000 0.431 229 P HA -0.114 nan 4.420 nan 0.000 0.215 229 P C 1.654 179.007 177.300 0.088 0.000 1.153 229 P CA 1.921 65.065 63.100 0.074 0.000 0.853 229 P CB -0.134 31.626 31.700 0.100 0.000 0.788 230 T N -0.963 113.677 114.554 0.142 0.000 2.821 230 T HA -0.093 4.253 4.350 -0.007 0.000 0.267 230 T C 1.820 176.572 174.700 0.086 0.000 1.046 230 T CA 1.523 63.704 62.100 0.134 0.000 1.139 230 T CB -0.758 68.250 68.868 0.233 0.000 0.871 230 T HN 0.040 nan 8.240 nan 0.000 0.454 231 A N 1.049 123.934 122.820 0.108 0.000 1.929 231 A HA 0.118 4.434 4.320 -0.007 0.000 0.216 231 A C 2.232 179.841 177.584 0.041 0.000 1.176 231 A CA 0.896 53.015 52.037 0.136 0.000 0.628 231 A CB -0.628 18.533 19.000 0.268 0.000 0.816 231 A HN 0.470 nan 8.150 nan 0.000 0.444 232 L N -0.764 120.397 121.223 -0.102 0.000 2.093 232 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 232 L C 3.079 179.899 176.870 -0.083 0.000 1.085 232 L CA 0.924 55.652 54.840 -0.187 0.000 0.755 232 L CB -0.665 41.271 42.059 -0.205 0.000 0.904 232 L HN 0.434 nan 8.230 nan 0.000 0.435 233 A N 0.549 123.348 122.820 -0.035 0.000 1.858 233 A HA -0.225 4.091 4.320 -0.007 0.000 0.216 233 A C 2.126 179.603 177.584 -0.178 0.000 1.190 233 A CA 1.951 53.953 52.037 -0.059 0.000 0.617 233 A CB -0.679 18.363 19.000 0.070 0.000 0.827 233 A HN 0.450 nan 8.150 nan 0.000 0.443 234 N N 0.019 118.704 118.700 -0.025 0.000 2.084 234 N HA -0.133 4.603 4.740 -0.007 0.000 0.190 234 N C 1.816 177.429 175.510 0.172 0.000 1.030 234 N CA 1.731 54.840 53.050 0.098 0.000 0.849 234 N CB -0.383 38.291 38.487 0.310 0.000 1.012 234 N HN 0.253 nan 8.380 nan 0.000 0.423 235 V N 1.919 121.911 119.914 0.130 0.000 2.332 235 V HA -0.242 3.874 4.120 -0.007 0.000 0.248 235 V C 2.136 178.294 176.094 0.106 0.000 1.055 235 V CA 1.715 64.103 62.300 0.147 0.000 1.038 235 V CB -0.667 31.233 31.823 0.129 0.000 0.651 235 V HN 0.353 nan 8.190 nan 0.000 0.450 236 N N 0.113 118.806 118.700 -0.011 0.000 2.135 236 N HA -0.079 4.657 4.740 -0.007 0.000 0.186 236 N C 1.786 177.247 175.510 -0.081 0.000 1.027 236 N CA 1.453 54.487 53.050 -0.025 0.000 0.849 236 N CB -0.351 38.085 38.487 -0.085 0.000 1.002 236 N HN 0.375 nan 8.380 nan 0.000 0.425 237 A N -0.353 122.265 122.820 -0.337 0.000 1.892 237 A HA -0.122 4.195 4.320 -0.007 0.000 0.218 237 A C 1.927 179.219 177.584 -0.486 0.000 1.188 237 A CA 1.374 53.023 52.037 -0.647 0.000 0.631 237 A CB -1.107 16.880 19.000 -1.689 0.000 0.822 237 A HN 0.403 nan 8.150 nan 0.000 0.447 238 F N -2.563 117.289 119.950 -0.163 0.000 2.367 238 F HA 0.015 4.538 4.527 -0.007 0.000 0.298 238 F C 2.081 177.876 175.800 -0.008 0.000 1.094 238 F CA 0.962 58.932 58.000 -0.050 0.000 1.409 238 F CB -0.544 38.463 39.000 0.012 0.000 1.064 238 F HN 0.416 nan 8.300 nan 0.000 0.528 239 Y N 1.135 121.474 120.300 0.065 0.000 2.274 239 Y HA -0.153 4.392 4.550 -0.007 0.000 0.290 239 Y C 2.295 178.182 175.900 -0.021 0.000 1.145 239 Y CA 1.486 59.599 58.100 0.022 0.000 1.203 239 Y CB -0.267 38.187 38.460 -0.010 0.000 0.984 239 Y HN -0.111 nan 8.280 nan 0.000 0.533 240 R N -0.445 120.011 120.500 -0.073 0.000 2.075 240 R HA 0.006 4.342 4.340 -0.007 0.000 0.226 240 R C 2.303 178.506 176.300 -0.163 0.000 1.114 240 R CA 1.334 57.346 56.100 -0.148 0.000 0.972 240 R CB -0.172 30.078 30.300 -0.084 0.000 0.869 240 R HN 0.274 nan 8.270 nan 0.000 0.437 241 R N -0.443 119.968 120.500 -0.148 0.000 2.153 241 R HA 0.079 4.415 4.340 -0.007 0.000 0.218 241 R C 0.495 176.751 176.300 -0.073 0.000 1.072 241 R CA 0.500 56.523 56.100 -0.128 0.000 0.990 241 R CB 0.300 30.483 30.300 -0.194 0.000 0.889 241 R HN 0.119 nan 8.270 nan 0.000 0.452 242 C N 2.101 121.376 119.300 -0.041 0.000 2.842 242 C HA 0.264 4.720 4.460 -0.007 0.000 0.311 242 C C -1.263 173.672 174.990 -0.092 0.000 1.312 242 C CA -1.410 57.598 59.018 -0.017 0.000 1.651 242 C CB 0.680 28.467 27.740 0.077 0.000 1.826 242 C HN 0.289 nan 8.230 nan 0.000 0.491 243 P HA -0.136 nan 4.420 nan 0.000 0.219 243 P C 0.634 177.861 177.300 -0.121 0.000 1.146 243 P CA 1.613 64.597 63.100 -0.193 0.000 0.808 243 P CB 0.337 31.940 31.700 -0.162 0.000 0.779 244 D N -0.468 119.889 120.400 -0.072 0.000 2.349 244 D HA 0.070 4.706 4.640 -0.007 0.000 0.215 244 D C 0.707 176.996 176.300 -0.017 0.000 1.016 244 D CA 0.648 54.624 54.000 -0.039 0.000 0.870 244 D CB 0.329 41.111 40.800 -0.031 0.000 0.917 244 D HN 0.351 nan 8.370 nan 0.000 0.524 245 K N 0.134 120.524 120.400 -0.018 0.000 2.238 245 K HA 0.534 4.851 4.320 -0.007 0.000 0.239 245 K C -0.160 176.470 176.600 0.049 0.000 0.987 245 K CA -0.782 55.510 56.287 0.010 0.000 0.857 245 K CB 2.319 34.815 32.500 -0.007 0.000 1.154 245 K HN -0.181 nan 8.250 nan 0.000 0.439 246 L N 1.321 122.602 121.223 0.096 0.000 2.357 246 L HA 0.422 4.758 4.340 -0.007 0.000 0.273 246 L C -0.563 176.415 176.870 0.181 0.000 1.080 246 L CA -1.075 53.867 54.840 0.170 0.000 0.803 246 L CB 1.433 43.636 42.059 0.241 0.000 1.174 246 L HN 0.231 nan 8.230 nan 0.000 0.443 247 V N 2.454 122.528 119.914 0.266 0.000 2.409 247 V HA 0.361 4.477 4.120 -0.007 0.000 0.291 247 V C -0.508 175.801 176.094 0.357 0.000 1.020 247 V CA -0.497 61.957 62.300 0.256 0.000 0.848 247 V CB 1.461 33.448 31.823 0.273 0.000 0.990 247 V HN 0.314 nan 8.190 nan 0.000 0.430 248 F N 3.038 122.977 119.950 -0.018 0.000 2.411 248 F HA 0.656 5.179 4.527 -0.007 0.000 0.350 248 F C 1.031 176.773 175.800 -0.097 0.000 1.114 248 F CA -1.102 56.813 58.000 -0.141 0.000 1.135 248 F CB 1.385 40.236 39.000 -0.248 0.000 1.120 248 F HN 0.549 nan 8.300 nan 0.000 0.495 249 G N 1.437 110.242 108.800 0.009 0.000 2.448 249 G HA2 0.453 4.409 3.960 -0.007 0.000 0.285 249 G HA3 0.453 4.409 3.960 -0.007 0.000 0.285 249 G C -1.365 173.394 174.900 -0.236 0.000 1.176 249 G CA -0.345 44.733 45.100 -0.037 0.000 0.852 249 G HN 0.849 nan 8.290 nan 0.000 0.530 250 C N 0.396 119.581 119.300 -0.191 0.000 3.146 250 C HA 0.802 5.258 4.460 -0.007 0.000 0.405 250 C C -0.127 174.885 174.990 0.036 0.000 1.012 250 C CA 0.661 59.587 59.018 -0.153 0.000 1.217 250 C CB 0.412 28.124 27.740 -0.047 0.000 1.599 250 C HN 2.240 nan 8.230 nan 0.000 0.567 251 G N 3.397 112.225 108.800 0.048 0.000 3.088 251 G HA2 0.500 4.456 3.960 -0.007 0.000 0.620 251 G HA3 0.500 4.456 3.960 -0.007 0.000 0.620 251 G C 0.648 175.724 174.900 0.294 0.000 1.375 251 G CA 0.721 45.932 45.100 0.185 0.000 1.016 251 G HN 2.673 nan 8.290 nan 0.000 0.590 252 G N -0.716 108.220 108.800 0.227 0.000 2.168 252 G HA2 0.007 3.963 3.960 -0.007 0.000 0.257 252 G HA3 0.007 3.963 3.960 -0.007 0.000 0.257 252 G C 0.593 175.689 174.900 0.326 0.000 0.997 252 G CA 0.814 46.105 45.100 0.318 0.000 0.708 252 G HN 1.859 nan 8.290 nan 0.000 0.520 253 V N 0.219 120.208 119.914 0.124 0.000 2.427 253 V HA 0.470 4.586 4.120 -0.007 0.000 0.268 253 V C 0.862 176.884 176.094 -0.119 0.000 1.046 253 V CA 0.246 62.606 62.300 0.100 0.000 0.970 253 V CB 0.668 32.515 31.823 0.041 0.000 1.001 253 V HN 0.332 nan 8.190 nan 0.000 0.476 254 Y N 1.975 122.297 120.300 0.037 0.000 2.441 254 Y HA 0.208 4.754 4.550 -0.007 0.000 0.266 254 Y C 1.322 177.206 175.900 -0.028 0.000 1.093 254 Y CA 0.239 58.329 58.100 -0.016 0.000 1.246 254 Y CB 0.847 39.301 38.460 -0.010 0.000 1.262 254 Y HN 0.695 nan 8.280 nan 0.000 0.518 255 S N -1.517 114.284 115.700 0.169 0.000 2.704 255 S HA 0.578 5.044 4.470 -0.007 0.000 0.296 255 S C 1.139 175.821 174.600 0.136 0.000 1.138 255 S CA -0.260 58.002 58.200 0.104 0.000 0.875 255 S CB 1.269 64.530 63.200 0.103 0.000 1.151 255 S HN 0.169 nan 8.310 nan 0.000 0.500 256 G N -0.338 108.534 108.800 0.120 0.000 2.534 256 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.217 256 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.217 256 G C 0.982 176.038 174.900 0.259 0.000 1.128 256 G CA 0.763 45.998 45.100 0.224 0.000 0.784 256 G HN 0.863 nan 8.290 nan 0.000 0.542 257 E N 0.419 120.731 120.200 0.186 0.000 2.112 257 E HA -0.090 4.256 4.350 -0.007 0.000 0.190 257 E C 1.573 178.346 176.600 0.289 0.000 0.979 257 E CA 0.825 57.349 56.400 0.208 0.000 0.814 257 E CB 0.058 29.826 29.700 0.112 0.000 0.762 257 E HN 0.260 nan 8.360 nan 0.000 0.460 258 D N 0.625 121.178 120.400 0.255 0.000 2.097 258 D HA -0.137 4.499 4.640 -0.007 0.000 0.197 258 D C 1.861 178.376 176.300 0.358 0.000 0.984 258 D CA 1.343 55.508 54.000 0.276 0.000 0.826 258 D CB -0.271 40.700 40.800 0.284 0.000 0.973 258 D HN 0.284 nan 8.370 nan 0.000 0.460 259 A N 0.642 123.691 122.820 0.382 0.000 1.933 259 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 259 A C 2.052 179.825 177.584 0.314 0.000 1.175 259 A CA 0.857 53.118 52.037 0.373 0.000 0.628 259 A CB -0.933 18.384 19.000 0.530 0.000 0.814 259 A HN 0.214 nan 8.150 nan 0.000 0.444 260 F N 0.762 120.834 119.950 0.203 0.000 2.134 260 F HA -0.153 4.370 4.527 -0.007 0.000 0.299 260 F C 1.882 177.773 175.800 0.153 0.000 1.097 260 F CA 1.661 59.766 58.000 0.175 0.000 1.264 260 F CB -0.290 38.746 39.000 0.060 0.000 1.001 260 F HN 0.149 nan 8.300 nan 0.000 0.479 261 L N -0.850 120.412 121.223 0.066 0.000 2.046 261 L HA -0.254 4.082 4.340 -0.007 0.000 0.208 261 L C 2.696 179.478 176.870 -0.147 0.000 1.077 261 L CA 1.364 56.154 54.840 -0.084 0.000 0.747 261 L CB -1.165 40.888 42.059 -0.010 0.000 0.896 261 L HN 0.206 nan 8.230 nan 0.000 0.432 262 H N 0.182 119.222 119.070 -0.051 0.000 2.290 262 H HA -0.147 4.405 4.556 -0.007 0.000 0.298 262 H C 2.426 177.647 175.328 -0.179 0.000 1.087 262 H CA 2.045 58.045 56.048 -0.079 0.000 1.291 262 H CB -0.056 29.687 29.762 -0.032 0.000 1.369 262 H HN 0.314 nan 8.280 nan 0.000 0.492 263 I N 0.185 120.717 120.570 -0.064 0.000 2.226 263 I HA -0.252 3.914 4.170 -0.007 0.000 0.245 263 I C 2.557 178.449 176.117 -0.375 0.000 1.100 263 I CA 0.523 61.672 61.300 -0.252 0.000 1.374 263 I CB -0.169 37.698 38.000 -0.222 0.000 1.057 263 I HN 0.096 nan 8.210 nan 0.000 0.413 264 L N 1.175 122.191 121.223 -0.346 0.000 2.083 264 L HA -0.138 4.198 4.340 -0.007 0.000 0.209 264 L C 2.503 179.173 176.870 -0.333 0.000 1.083 264 L CA 2.029 56.650 54.840 -0.365 0.000 0.752 264 L CB -0.814 40.960 42.059 -0.475 0.000 0.899 264 L HN 0.204 nan 8.230 nan 0.000 0.433 265 A N -1.549 121.093 122.820 -0.296 0.000 2.067 265 A HA 0.285 4.601 4.320 -0.007 0.000 0.219 265 A C 1.794 179.117 177.584 -0.435 0.000 1.158 265 A CA 1.197 53.075 52.037 -0.266 0.000 0.661 265 A CB -0.599 18.285 19.000 -0.193 0.000 0.801 265 A HN 0.746 nan 8.150 nan 0.000 0.452 266 G N -3.099 105.319 108.800 -0.638 0.000 2.370 266 G HA2 0.279 4.235 3.960 -0.007 0.000 0.174 266 G HA3 0.279 4.235 3.960 -0.007 0.000 0.174 266 G C 0.251 174.829 174.900 -0.537 0.000 1.002 266 G CA 0.001 44.342 45.100 -1.265 0.000 0.730 266 G HN 1.315 nan 8.290 nan 0.000 0.497 267 A N 0.654 123.310 122.820 -0.273 0.000 2.450 267 A HA 0.779 5.095 4.320 -0.007 0.000 0.255 267 A C 1.324 178.784 177.584 -0.207 0.000 1.096 267 A CA 1.167 53.129 52.037 -0.126 0.000 0.778 267 A CB 0.722 19.688 19.000 -0.057 0.000 1.031 267 A HN 0.636 nan 8.150 nan 0.000 0.494 268 S N 1.720 117.332 115.700 -0.147 0.000 2.324 268 S HA 0.126 4.593 4.470 -0.007 0.000 0.210 268 S C 0.897 175.208 174.600 -0.482 0.000 1.027 268 S CA 0.524 58.573 58.200 -0.252 0.000 0.945 268 S CB -0.213 62.917 63.200 -0.117 0.000 0.908 268 S HN 0.730 nan 8.310 nan 0.000 0.496 269 M N 2.100 121.233 119.600 -0.779 0.000 2.314 269 M HA 0.438 4.914 4.480 -0.007 0.000 0.342 269 M C -0.802 175.124 176.300 -0.622 0.000 1.171 269 M CA -0.271 54.426 55.300 -1.005 0.000 1.098 269 M CB 1.025 32.431 32.600 -1.991 0.000 1.559 269 M HN -0.034 nan 8.290 nan 0.000 0.459 270 V N 3.125 122.745 119.914 -0.490 0.000 2.444 270 V HA 0.377 4.493 4.120 -0.007 0.000 0.294 270 V C -0.341 175.659 176.094 -0.157 0.000 1.022 270 V CA -0.856 61.256 62.300 -0.314 0.000 0.850 270 V CB 1.823 33.487 31.823 -0.264 0.000 0.992 270 V HN 0.776 nan 8.190 nan 0.000 0.426 271 Q N 3.096 122.800 119.800 -0.161 0.000 2.274 271 Q HA 0.752 5.088 4.340 -0.007 0.000 0.260 271 Q C -1.237 174.755 176.000 -0.013 0.000 0.974 271 Q CA -0.828 54.944 55.803 -0.051 0.000 0.876 271 Q CB 2.921 31.605 28.738 -0.089 0.000 1.297 271 Q HN 0.539 nan 8.270 nan 0.000 0.446 272 V N 1.469 121.424 119.914 0.070 0.000 2.409 272 V HA 0.468 4.584 4.120 -0.007 0.000 0.291 272 V C 0.363 176.428 176.094 -0.048 0.000 1.020 272 V CA -0.256 62.020 62.300 -0.040 0.000 0.848 272 V CB 1.196 32.929 31.823 -0.149 0.000 0.990 272 V HN 1.045 nan 8.190 nan 0.000 0.430 273 G N 2.530 111.282 108.800 -0.081 0.000 2.529 273 G HA2 0.063 4.019 3.960 -0.007 0.000 0.220 273 G HA3 0.063 4.019 3.960 -0.007 0.000 0.220 273 G C 1.250 176.109 174.900 -0.068 0.000 1.976 273 G CA 1.022 46.095 45.100 -0.046 0.000 0.789 273 G HN 0.532 nan 8.290 nan 0.000 0.695 274 T N 2.287 116.818 114.554 -0.039 0.000 2.597 274 T HA -0.175 4.171 4.350 -0.007 0.000 0.267 274 T C 2.719 177.348 174.700 -0.117 0.000 1.053 274 T CA 2.370 64.476 62.100 0.009 0.000 1.165 274 T CB -0.705 68.208 68.868 0.075 0.000 0.863 274 T HN 0.435 nan 8.240 nan 0.000 0.427 275 A N 1.103 123.675 122.820 -0.412 0.000 1.948 275 A HA -0.105 4.211 4.320 -0.007 0.000 0.220 275 A C 2.281 179.707 177.584 -0.263 0.000 1.177 275 A CA 1.813 53.555 52.037 -0.492 0.000 0.636 275 A CB -0.830 17.660 19.000 -0.850 0.000 0.815 275 A HN 0.444 nan 8.150 nan 0.000 0.449 276 L N -0.751 120.316 121.223 -0.260 0.000 2.072 276 L HA -0.115 4.221 4.340 -0.007 0.000 0.205 276 L C 2.406 179.200 176.870 -0.128 0.000 1.079 276 L CA 2.654 57.353 54.840 -0.235 0.000 0.752 276 L CB -0.755 41.174 42.059 -0.217 0.000 0.906 276 L HN 0.447 nan 8.230 nan 0.000 0.436 277 Q N -0.036 119.709 119.800 -0.091 0.000 2.112 277 Q HA -0.224 4.112 4.340 -0.007 0.000 0.206 277 Q C 1.954 177.933 176.000 -0.035 0.000 0.987 277 Q CA 2.215 57.971 55.803 -0.078 0.000 0.858 277 Q CB -0.156 28.540 28.738 -0.069 0.000 0.905 277 Q HN 0.591 nan 8.270 nan 0.000 0.420 278 E N -0.525 119.676 120.200 0.002 0.000 2.318 278 E HA -0.048 4.298 4.350 -0.007 0.000 0.193 278 E C 1.318 177.917 176.600 -0.003 0.000 0.998 278 E CA 0.699 57.118 56.400 0.032 0.000 0.859 278 E CB 0.164 29.913 29.700 0.083 0.000 0.812 278 E HN 0.606 nan 8.360 nan 0.000 0.492 279 E N 0.124 120.296 120.200 -0.047 0.000 2.290 279 E HA 0.189 4.535 4.350 -0.007 0.000 0.197 279 E C 0.366 176.923 176.600 -0.070 0.000 0.948 279 E CA 0.577 56.940 56.400 -0.061 0.000 0.895 279 E CB 0.593 30.235 29.700 -0.096 0.000 0.865 279 E HN 0.150 nan 8.360 nan 0.000 0.486 280 G N 1.098 109.847 108.800 -0.086 0.000 2.663 280 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.686 280 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.686 280 G C -2.090 172.757 174.900 -0.088 0.000 1.288 280 G CA -0.298 44.767 45.100 -0.058 0.000 0.836 280 G HN 0.017 nan 8.290 nan 0.000 0.584 281 P HA -0.087 nan 4.420 nan 0.000 0.226 281 P C 1.747 179.089 177.300 0.071 0.000 1.146 281 P CA 1.804 64.978 63.100 0.124 0.000 0.773 281 P CB -0.314 31.513 31.700 0.212 0.000 0.772 282 G N 0.573 109.361 108.800 -0.020 0.000 2.471 282 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.219 282 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.219 282 G C 1.489 176.320 174.900 -0.114 0.000 1.125 282 G CA 0.089 45.172 45.100 -0.028 0.000 0.775 282 G HN 0.322 nan 8.290 nan 0.000 0.548 283 I N -0.424 119.990 120.570 -0.260 0.000 2.248 283 I HA -0.219 3.947 4.170 -0.007 0.000 0.248 283 I C 2.295 178.132 176.117 -0.466 0.000 1.107 283 I CA 1.320 62.383 61.300 -0.395 0.000 1.373 283 I CB -0.064 37.609 38.000 -0.545 0.000 1.055 283 I HN 0.166 nan 8.210 nan 0.000 0.418 284 F N 0.892 120.724 119.950 -0.197 0.000 2.126 284 F HA -0.225 4.298 4.527 -0.007 0.000 0.299 284 F C 2.622 178.279 175.800 -0.239 0.000 1.096 284 F CA 1.900 59.738 58.000 -0.270 0.000 1.255 284 F CB -1.527 37.411 39.000 -0.103 0.000 0.997 284 F HN 0.051 nan 8.300 nan 0.000 0.479 285 T N -0.287 114.288 114.554 0.035 0.000 2.737 285 T HA -0.201 4.145 4.350 -0.007 0.000 0.265 285 T C 2.089 176.764 174.700 -0.042 0.000 1.038 285 T CA 1.470 63.583 62.100 0.022 0.000 1.144 285 T CB -0.302 68.585 68.868 0.031 0.000 0.866 285 T HN 0.161 nan 8.240 nan 0.000 0.434 286 R N 0.728 121.174 120.500 -0.091 0.000 2.083 286 R HA -0.040 4.296 4.340 -0.007 0.000 0.237 286 R C 2.401 178.616 176.300 -0.142 0.000 1.137 286 R CA 1.307 57.348 56.100 -0.098 0.000 0.951 286 R CB -0.529 29.705 30.300 -0.111 0.000 0.851 286 R HN 0.349 nan 8.270 nan 0.000 0.434 287 L N 0.454 121.489 121.223 -0.313 0.000 2.012 287 L HA -0.206 4.130 4.340 -0.007 0.000 0.210 287 L C 2.430 179.148 176.870 -0.255 0.000 1.073 287 L CA 1.812 56.353 54.840 -0.499 0.000 0.748 287 L CB -0.514 40.770 42.059 -1.292 0.000 0.891 287 L HN 0.347 nan 8.230 nan 0.000 0.431 288 E N -0.051 120.054 120.200 -0.159 0.000 2.051 288 E HA -0.226 4.121 4.350 -0.007 0.000 0.192 288 E C 1.845 178.551 176.600 0.177 0.000 0.991 288 E CA 1.413 57.971 56.400 0.263 0.000 0.799 288 E CB -0.057 29.783 29.700 0.233 0.000 0.748 288 E HN 0.456 nan 8.360 nan 0.000 0.449 289 D N 0.630 121.076 120.400 0.076 0.000 2.097 289 D HA -0.147 4.489 4.640 -0.007 0.000 0.195 289 D C 1.790 178.123 176.300 0.056 0.000 0.989 289 D CA 1.049 55.084 54.000 0.058 0.000 0.827 289 D CB -0.153 40.661 40.800 0.024 0.000 0.966 289 D HN 0.267 nan 8.370 nan 0.000 0.456 290 E N 0.161 120.388 120.200 0.045 0.000 2.051 290 E HA -0.148 4.198 4.350 -0.007 0.000 0.192 290 E C 2.097 178.741 176.600 0.072 0.000 0.991 290 E CA 0.341 56.765 56.400 0.041 0.000 0.799 290 E CB -0.096 29.621 29.700 0.029 0.000 0.748 290 E HN 0.096 nan 8.360 nan 0.000 0.449 291 L N 1.049 122.376 121.223 0.174 0.000 2.083 291 L HA -0.136 4.200 4.340 -0.007 0.000 0.209 291 L C 1.928 178.877 176.870 0.132 0.000 1.083 291 L CA 1.508 56.481 54.840 0.221 0.000 0.752 291 L CB -0.289 42.029 42.059 0.430 0.000 0.899 291 L HN 0.111 nan 8.230 nan 0.000 0.433 292 L N -0.838 120.465 121.223 0.134 0.000 2.072 292 L HA -0.110 4.226 4.340 -0.007 0.000 0.205 292 L C 2.617 179.507 176.870 0.034 0.000 1.079 292 L CA 0.862 55.761 54.840 0.097 0.000 0.752 292 L CB -0.572 41.549 42.059 0.103 0.000 0.906 292 L HN 0.264 nan 8.230 nan 0.000 0.436 293 E N 0.221 120.428 120.200 0.011 0.000 2.153 293 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 293 E C 2.238 178.790 176.600 -0.080 0.000 0.988 293 E CA 1.220 57.605 56.400 -0.026 0.000 0.811 293 E CB -0.065 29.621 29.700 -0.024 0.000 0.746 293 E HN 0.530 nan 8.360 nan 0.000 0.466 294 I N 0.446 120.939 120.570 -0.128 0.000 2.233 294 I HA -0.258 3.908 4.170 -0.007 0.000 0.243 294 I C 2.566 178.517 176.117 -0.277 0.000 1.093 294 I CA 0.889 62.017 61.300 -0.287 0.000 1.380 294 I CB -0.206 37.503 38.000 -0.486 0.000 1.067 294 I HN 0.064 nan 8.210 nan 0.000 0.413 295 M N 0.268 119.771 119.600 -0.162 0.000 2.108 295 M HA -0.226 4.250 4.480 -0.007 0.000 0.261 295 M C 2.522 178.811 176.300 -0.018 0.000 1.066 295 M CA 1.987 57.281 55.300 -0.010 0.000 1.107 295 M CB -0.579 32.092 32.600 0.119 0.000 1.356 295 M HN 0.347 nan 8.290 nan 0.000 0.406 296 A N 0.869 123.671 122.820 -0.031 0.000 1.851 296 A HA -0.200 4.117 4.320 -0.007 0.000 0.216 296 A C 2.161 179.695 177.584 -0.082 0.000 1.195 296 A CA 1.839 53.854 52.037 -0.036 0.000 0.622 296 A CB -0.781 18.204 19.000 -0.024 0.000 0.831 296 A HN 0.438 nan 8.150 nan 0.000 0.444 297 R N -0.319 120.118 120.500 -0.105 0.000 2.103 297 R HA -0.152 4.184 4.340 -0.007 0.000 0.242 297 R C 1.824 178.027 176.300 -0.162 0.000 1.142 297 R CA 1.813 57.840 56.100 -0.121 0.000 0.960 297 R CB -0.335 29.887 30.300 -0.130 0.000 0.858 297 R HN 0.497 nan 8.270 nan 0.000 0.439 298 K N -0.632 119.635 120.400 -0.221 0.000 2.487 298 K HA 0.066 4.382 4.320 -0.007 0.000 0.192 298 K C 0.846 177.134 176.600 -0.520 0.000 1.027 298 K CA 0.500 56.575 56.287 -0.354 0.000 1.054 298 K CB 0.570 32.861 32.500 -0.348 0.000 0.824 298 K HN 0.404 nan 8.250 nan 0.000 0.510 299 G N 0.978 109.595 108.800 -0.304 0.000 2.143 299 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.248 299 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.248 299 G C -0.572 174.213 174.900 -0.192 0.000 0.991 299 G CA -0.136 44.827 45.100 -0.229 0.000 0.689 299 G HN 0.217 nan 8.290 nan 0.000 0.522 300 Y N 0.040 120.353 120.300 0.021 0.000 2.365 300 Y HA 0.533 5.079 4.550 -0.006 0.000 0.340 300 Y C 1.757 177.722 175.900 0.109 0.000 1.016 300 Y CA -0.759 57.401 58.100 0.099 0.000 1.196 300 Y CB 0.884 39.417 38.460 0.122 0.000 1.167 300 Y HN 0.111 nan 8.280 nan 0.000 0.509 301 R N 0.514 121.182 120.500 0.281 0.000 2.189 301 R HA 0.085 4.421 4.340 -0.007 0.000 0.203 301 R C 0.160 176.579 176.300 0.199 0.000 1.012 301 R CA 0.921 57.133 56.100 0.187 0.000 1.015 301 R CB 0.328 30.706 30.300 0.130 0.000 0.938 301 R HN 0.718 nan 8.270 nan 0.000 0.472 302 T N -3.486 111.214 114.554 0.243 0.000 2.896 302 T HA 0.338 4.684 4.350 -0.007 0.000 0.297 302 T C 0.917 175.723 174.700 0.177 0.000 1.108 302 T CA -0.845 61.359 62.100 0.172 0.000 1.004 302 T CB 1.790 70.714 68.868 0.094 0.000 1.159 302 T HN -0.128 nan 8.240 nan 0.000 0.499 303 L N 0.245 121.469 121.223 0.002 0.000 2.093 303 L HA 0.001 4.337 4.340 -0.007 0.000 0.208 303 L C 2.443 178.931 176.870 -0.636 0.000 1.085 303 L CA 1.234 55.825 54.840 -0.415 0.000 0.755 303 L CB -0.616 41.234 42.059 -0.347 0.000 0.904 303 L HN 0.676 nan 8.230 nan 0.000 0.435 304 E N 0.213 120.244 120.200 -0.282 0.000 2.396 304 E HA -0.211 4.135 4.350 -0.007 0.000 0.200 304 E C 1.891 178.392 176.600 -0.166 0.000 1.023 304 E CA 0.694 56.967 56.400 -0.210 0.000 0.857 304 E CB -0.158 29.492 29.700 -0.082 0.000 0.775 304 E HN 0.445 nan 8.360 nan 0.000 0.525 305 E N -0.955 119.182 120.200 -0.105 0.000 2.152 305 E HA -0.094 4.253 4.350 -0.007 0.000 0.192 305 E C 0.790 177.372 176.600 -0.029 0.000 0.983 305 E CA 0.959 57.394 56.400 0.059 0.000 0.818 305 E CB 0.068 29.960 29.700 0.320 0.000 0.758 305 E HN 0.487 nan 8.360 nan 0.000 0.467 306 F N -1.339 118.368 119.950 -0.404 0.000 2.746 306 F HA 0.371 4.894 4.527 -0.007 0.000 0.320 306 F C 0.406 175.974 175.800 -0.387 0.000 1.097 306 F CA -0.787 56.901 58.000 -0.521 0.000 1.195 306 F CB -0.166 38.204 39.000 -1.050 0.000 1.056 306 F HN -0.337 nan 8.300 nan 0.000 0.562 307 R N 1.792 121.849 120.500 -0.738 0.000 2.449 307 R HA 0.356 4.692 4.340 -0.007 0.000 0.296 307 R C 1.314 177.346 176.300 -0.446 0.000 1.047 307 R CA 1.151 56.873 56.100 -0.630 0.000 1.018 307 R CB 0.119 30.103 30.300 -0.528 0.000 0.962 307 R HN 0.696 nan 8.270 nan 0.000 0.428 308 G N 4.205 112.631 108.800 -0.623 0.000 2.187 308 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.261 308 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.261 308 G C 0.364 175.155 174.900 -0.181 0.000 1.000 308 G CA 0.328 45.033 45.100 -0.659 0.000 0.718 308 G HN 0.617 nan 8.290 nan 0.000 0.519 309 R N -0.183 120.221 120.500 -0.160 0.000 2.568 309 R HA 0.295 4.631 4.340 -0.007 0.000 0.288 309 R C 1.008 177.291 176.300 -0.029 0.000 1.077 309 R CA -0.033 56.042 56.100 -0.042 0.000 1.102 309 R CB -0.486 29.815 30.300 0.002 0.000 1.278 309 R HN 0.629 nan 8.270 nan 0.000 0.560 310 V N 1.872 121.742 119.914 -0.074 0.000 2.617 310 V HA -0.022 4.094 4.120 -0.007 0.000 0.304 310 V C 0.136 176.228 176.094 -0.004 0.000 1.040 310 V CA 0.059 62.328 62.300 -0.051 0.000 1.149 310 V CB 0.328 32.105 31.823 -0.077 0.000 0.914 310 V HN 0.231 nan 8.190 nan 0.000 0.487 311 K N 4.858 125.270 120.400 0.019 0.000 2.143 311 K HA 0.479 4.795 4.320 -0.007 0.000 0.272 311 K C 0.171 176.784 176.600 0.021 0.000 1.001 311 K CA -0.185 56.120 56.287 0.029 0.000 0.915 311 K CB 1.319 33.846 32.500 0.045 0.000 1.047 311 K HN 0.915 nan 8.250 nan 0.000 0.458 312 T N -0.669 113.897 114.554 0.020 0.000 2.952 312 T HA 0.547 4.894 4.350 -0.007 0.000 0.286 312 T C 0.551 175.263 174.700 0.019 0.000 1.024 312 T CA -0.917 61.193 62.100 0.016 0.000 1.029 312 T CB 0.808 69.684 68.868 0.013 0.000 1.094 312 T HN 0.323 nan 8.240 nan 0.000 0.515 313 I N 0.000 120.581 120.570 0.018 0.000 2.984 313 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 313 I CA 0.000 61.310 61.300 0.017 0.000 1.566 313 I CB 0.000 38.010 38.000 0.017 0.000 1.214 313 I HN 0.000 nan 8.210 nan 0.000 0.494