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 1x0r_1_J DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.228 177.300 -0.120 0.000 1.155 2 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 2 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 3 G N -0.494 108.222 108.800 -0.140 0.000 2.733 3 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 3 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 3 G C -1.541 173.293 174.900 -0.109 0.000 1.422 3 G CA -0.364 44.644 45.100 -0.152 0.000 0.942 3 G HN -0.019 nan 8.290 nan 0.000 0.510 4 S N 0.451 116.111 115.700 -0.067 0.000 2.429 4 S HA 0.726 5.196 4.470 -0.000 0.000 0.302 4 S C 0.130 174.734 174.600 0.007 0.000 1.115 4 S CA -0.786 57.395 58.200 -0.031 0.000 1.095 4 S CB -0.000 63.187 63.200 -0.022 0.000 0.987 4 S HN 0.842 nan 8.310 nan 0.000 0.474 5 I N 2.064 122.657 120.570 0.038 0.000 2.892 5 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 5 I C -2.715 173.480 176.117 0.131 0.000 1.078 5 I CA -2.964 58.417 61.300 0.134 0.000 1.032 5 I CB 1.708 39.831 38.000 0.205 0.000 1.229 5 I HN 0.351 nan 8.210 nan 0.000 0.435 6 P HA 0.441 nan 4.420 nan 0.000 0.274 6 P C -1.078 176.331 177.300 0.181 0.000 1.256 6 P CA -0.276 62.893 63.100 0.116 0.000 0.795 6 P CB 0.781 32.517 31.700 0.060 0.000 1.038 7 L N 0.073 121.371 121.223 0.124 0.000 2.323 7 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 7 L C 0.543 177.478 176.870 0.107 0.000 1.012 7 L CA -1.329 53.581 54.840 0.115 0.000 0.820 7 L CB 1.211 43.312 42.059 0.069 0.000 1.334 7 L HN 0.241 nan 8.230 nan 0.000 0.427 8 I N 1.482 122.105 120.570 0.088 0.000 2.775 8 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 8 I C 1.319 177.462 176.117 0.042 0.000 1.203 8 I CA 1.615 62.953 61.300 0.063 0.000 1.433 8 I CB 0.397 38.422 38.000 0.043 0.000 1.354 8 I HN 0.966 nan 8.210 nan 0.000 0.579 9 G N 4.045 112.862 108.800 0.028 0.000 2.241 9 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 9 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 9 G C 0.166 175.077 174.900 0.018 0.000 0.998 9 G CA -0.311 44.797 45.100 0.013 0.000 0.621 9 G HN 0.623 nan 8.290 nan 0.000 0.519 10 E N 0.433 120.654 120.200 0.035 0.000 2.318 10 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 10 E C 0.495 177.120 176.600 0.041 0.000 1.069 10 E CA -0.905 55.513 56.400 0.031 0.000 0.893 10 E CB 1.003 30.723 29.700 0.032 0.000 1.076 10 E HN 0.217 nan 8.360 nan 0.000 0.414 11 R N 1.559 122.082 120.500 0.037 0.000 2.537 11 R HA 0.046 4.386 4.340 -0.000 0.000 0.280 11 R C -0.389 175.972 176.300 0.102 0.000 1.058 11 R CA -0.167 55.972 56.100 0.065 0.000 1.057 11 R CB 0.250 30.581 30.300 0.052 0.000 0.973 11 R HN 0.407 nan 8.270 nan 0.000 0.438 12 F N 6.176 126.129 119.950 0.004 0.000 2.602 12 F HA 0.097 4.624 4.527 -0.000 0.000 0.367 12 F C -1.643 174.163 175.800 0.009 0.000 1.126 12 F CA -1.405 56.596 58.000 0.001 0.000 1.321 12 F CB 0.381 39.412 39.000 0.052 0.000 1.094 12 F HN 0.461 nan 8.300 nan 0.000 0.594 13 P HA -0.035 nan 4.420 nan 0.000 0.263 13 P C -0.514 176.715 177.300 -0.118 0.000 1.195 13 P CA 0.162 63.058 63.100 -0.341 0.000 0.762 13 P CB 0.423 31.863 31.700 -0.433 0.000 0.799 17 V N 0.138 120.042 119.914 -0.017 0.000 2.914 17 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 17 V C -0.229 175.846 176.094 -0.031 0.000 1.084 17 V CA -0.642 61.650 62.300 -0.014 0.000 0.963 17 V CB 1.939 33.760 31.823 -0.003 0.000 1.025 17 V HN 0.588 nan 8.190 nan 0.000 0.432 18 T N 3.408 117.949 114.554 -0.022 0.000 2.767 18 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 18 T C 0.235 174.922 174.700 -0.023 0.000 0.963 18 T CA 0.190 62.272 62.100 -0.031 0.000 1.019 18 T CB 0.978 69.825 68.868 -0.034 0.000 0.923 18 T HN 1.262 nan 8.240 nan 0.000 0.468 19 T N -0.927 113.609 114.554 -0.030 0.000 2.907 19 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 19 T C 0.632 175.337 174.700 0.008 0.000 1.066 19 T CA -0.923 61.172 62.100 -0.009 0.000 1.012 19 T CB 1.480 70.310 68.868 -0.064 0.000 1.184 19 T HN 0.428 nan 8.240 nan 0.000 0.522 20 D N -0.997 119.433 120.400 0.050 0.000 2.392 20 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 20 D C 0.942 177.361 176.300 0.198 0.000 1.003 20 D CA 0.760 54.804 54.000 0.073 0.000 0.917 20 D CB -0.642 40.228 40.800 0.118 0.000 0.890 20 D HN 0.852 nan 8.370 nan 0.000 0.532 21 H N -0.960 118.098 119.070 -0.020 0.000 2.705 21 H HA 0.411 4.967 4.556 -0.000 0.000 0.269 21 H C 0.901 176.206 175.328 -0.040 0.000 0.998 21 H CA -0.150 55.884 56.048 -0.023 0.000 1.193 21 H CB 0.956 30.711 29.762 -0.012 0.000 1.485 21 H HN 0.303 nan 8.280 nan 0.000 0.521 22 G N 0.507 109.343 108.800 0.059 0.000 2.371 22 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.663 22 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.663 22 G C -1.133 173.746 174.900 -0.036 0.000 1.311 22 G CA -0.757 44.345 45.100 0.004 0.000 0.985 22 G HN 0.041 nan 8.290 nan 0.000 0.566 23 V N 1.163 121.051 119.914 -0.044 0.000 2.470 23 V HA 0.507 4.626 4.120 -0.000 0.000 0.276 23 V C 1.126 177.156 176.094 -0.106 0.000 1.040 23 V CA 0.845 63.109 62.300 -0.060 0.000 1.008 23 V CB 0.065 31.867 31.823 -0.035 0.000 0.990 23 V HN 0.988 nan 8.190 nan 0.000 0.477 24 I N 1.864 122.342 120.570 -0.153 0.000 3.239 24 I HA 0.727 4.896 4.170 -0.000 0.000 0.314 24 I C -0.602 175.432 176.117 -0.139 0.000 1.126 24 I CA -1.283 59.878 61.300 -0.232 0.000 0.973 24 I CB 2.244 39.897 38.000 -0.578 0.000 1.252 24 I HN 0.445 nan 8.210 nan 0.000 0.463 25 K N 2.867 123.204 120.400 -0.105 0.000 2.274 25 K HA 0.667 4.987 4.320 -0.000 0.000 0.262 25 K C -1.794 174.792 176.600 -0.023 0.000 0.961 25 K CA -0.590 55.677 56.287 -0.034 0.000 0.833 25 K CB 1.461 33.961 32.500 0.001 0.000 1.102 25 K HN 0.711 nan 8.250 nan 0.000 0.436 26 L N 7.439 128.683 121.223 0.035 0.000 2.322 26 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 26 L C -2.118 174.907 176.870 0.259 0.000 1.014 26 L CA -1.271 53.617 54.840 0.080 0.000 0.815 26 L CB 2.110 44.248 42.059 0.131 0.000 1.247 26 L HN 0.795 nan 8.230 nan 0.000 0.421 27 P HA -0.091 nan 4.420 nan 0.000 0.535 27 P C 0.038 177.444 177.300 0.177 0.000 0.513 27 P CA -0.051 63.269 63.100 0.367 0.000 2.509 27 P CB 0.175 32.084 31.700 0.348 0.000 1.141 28 D N 0.051 120.519 120.400 0.113 0.000 2.160 28 D HA -0.229 4.411 4.640 -0.000 0.000 0.189 28 D C 1.846 178.137 176.300 -0.016 0.000 1.003 28 D CA 2.267 56.298 54.000 0.052 0.000 0.846 28 D CB -1.313 39.509 40.800 0.038 0.000 0.949 28 D HN 0.456 nan 8.370 nan 0.000 0.446 29 H N -1.082 117.863 119.070 -0.209 0.000 2.394 29 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 29 H C 1.651 176.705 175.328 -0.457 0.000 1.113 29 H CA 1.803 57.624 56.048 -0.378 0.000 1.277 29 H CB -0.240 29.160 29.762 -0.604 0.000 1.370 29 H HN 0.344 nan 8.280 nan 0.000 0.506 30 Y N -1.767 118.486 120.300 -0.078 0.000 2.301 30 Y HA -0.034 4.516 4.550 -0.000 0.000 0.295 30 Y C 2.732 178.643 175.900 0.020 0.000 1.119 30 Y CA 0.660 58.734 58.100 -0.044 0.000 1.162 30 Y CB -0.199 38.251 38.460 -0.016 0.000 1.046 30 Y HN 0.021 nan 8.280 nan 0.000 0.538 31 V N -0.627 119.395 119.914 0.180 0.000 2.287 31 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 31 V C 2.331 178.455 176.094 0.049 0.000 1.053 31 V CA 2.201 64.573 62.300 0.120 0.000 1.027 31 V CB -0.855 31.029 31.823 0.101 0.000 0.646 31 V HN 0.366 nan 8.190 nan 0.000 0.447 32 S N -0.545 115.148 115.700 -0.011 0.000 2.389 32 S HA -0.326 4.143 4.470 -0.000 0.000 0.231 32 S C 1.791 176.365 174.600 -0.045 0.000 1.052 32 S CA 1.953 60.122 58.200 -0.052 0.000 1.053 32 S CB -0.330 62.789 63.200 -0.135 0.000 0.886 32 S HN 0.754 nan 8.310 nan 0.000 0.456 33 Q N -0.547 119.225 119.800 -0.047 0.000 2.360 33 Q HA 0.291 4.631 4.340 -0.000 0.000 0.202 33 Q C 1.307 177.343 176.000 0.060 0.000 0.915 33 Q CA 0.360 56.159 55.803 -0.007 0.000 0.943 33 Q CB 0.322 29.049 28.738 -0.017 0.000 1.064 33 Q HN 0.592 nan 8.270 nan 0.000 0.511 34 G N 1.691 110.540 108.800 0.083 0.000 2.155 34 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 34 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 34 G C -0.076 174.943 174.900 0.198 0.000 0.983 34 G CA 0.202 45.372 45.100 0.117 0.000 0.676 34 G HN 0.208 nan 8.290 nan 0.000 0.528 35 K N -0.835 119.706 120.400 0.235 0.000 2.123 35 K HA 0.497 4.817 4.320 -0.000 0.000 0.259 35 K C -0.059 176.803 176.600 0.436 0.000 0.960 35 K CA -0.889 55.599 56.287 0.334 0.000 0.872 35 K CB 0.910 33.601 32.500 0.319 0.000 1.079 35 K HN 0.123 nan 8.250 nan 0.000 0.440 36 W N 2.662 124.034 121.300 0.120 0.000 2.213 36 W HA 0.348 5.007 4.660 -0.000 0.000 0.356 36 W C 0.103 176.677 176.519 0.092 0.000 1.273 36 W CA -0.255 57.137 57.345 0.078 0.000 1.391 36 W CB 0.188 29.654 29.460 0.009 0.000 1.187 36 W HN 0.439 nan 8.180 nan 0.000 0.649 37 F N -1.457 118.490 119.950 -0.004 0.000 2.645 37 F HA 0.779 5.306 4.527 -0.000 0.000 0.310 37 F C -1.546 174.141 175.800 -0.188 0.000 1.102 37 F CA -1.667 56.160 58.000 -0.288 0.000 0.952 37 F CB 0.785 39.263 39.000 -0.870 0.000 1.326 37 F HN -0.057 nan 8.300 nan 0.000 0.456 38 V N 3.424 123.284 119.914 -0.090 0.000 2.407 38 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 38 V C -1.004 175.073 176.094 -0.028 0.000 1.018 38 V CA -0.576 61.657 62.300 -0.112 0.000 0.842 38 V CB 1.344 33.046 31.823 -0.202 0.000 0.996 38 V HN 0.773 nan 8.190 nan 0.000 0.426 39 L N 7.812 129.075 121.223 0.067 0.000 2.289 39 L HA 0.794 5.134 4.340 -0.000 0.000 0.285 39 L C -0.704 176.252 176.870 0.143 0.000 1.049 39 L CA -0.078 54.804 54.840 0.071 0.000 0.804 39 L CB 0.805 42.942 42.059 0.130 0.000 1.195 39 L HN 0.557 nan 8.230 nan 0.000 0.428 40 F N 1.952 121.829 119.950 -0.123 0.000 2.603 40 F HA 0.907 5.433 4.527 -0.000 0.000 0.317 40 F C -0.346 175.489 175.800 0.060 0.000 1.066 40 F CA -0.692 57.268 58.000 -0.066 0.000 0.941 40 F CB 1.308 40.155 39.000 -0.254 0.000 1.291 40 F HN 0.582 nan 8.300 nan 0.000 0.472 41 S N 0.446 116.222 115.700 0.126 0.000 2.607 41 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 41 S C -1.350 173.449 174.600 0.331 0.000 1.086 41 S CA -0.543 57.736 58.200 0.130 0.000 0.995 41 S CB 1.583 64.871 63.200 0.148 0.000 1.084 41 S HN 1.165 nan 8.310 nan 0.000 0.507 42 H N -0.874 118.321 119.070 0.208 0.000 2.961 42 H HA 0.504 5.060 4.556 -0.000 0.000 0.371 42 H C -2.946 172.481 175.328 0.165 0.000 1.190 42 H CA -1.990 54.219 56.048 0.269 0.000 1.138 42 H CB 0.985 31.018 29.762 0.452 0.000 1.816 42 H HN 0.403 nan 8.280 nan 0.000 0.551 43 P HA 0.049 nan 4.420 nan 0.000 0.219 43 P C 0.097 177.302 177.300 -0.158 0.000 1.150 43 P CA 1.401 64.496 63.100 -0.008 0.000 0.814 43 P CB 0.563 32.295 31.700 0.053 0.000 0.787 44 A N -0.605 122.088 122.820 -0.211 0.000 2.565 44 A HA 0.393 4.713 4.320 -0.000 0.000 0.298 44 A C -1.246 176.100 177.584 -0.395 0.000 1.062 44 A CA -0.685 51.176 52.037 -0.293 0.000 0.723 44 A CB 0.540 19.288 19.000 -0.421 0.000 1.282 44 A HN -0.189 nan 8.150 nan 0.000 0.400 45 D N 0.443 120.482 120.400 -0.601 0.000 2.378 45 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 45 D C 0.472 176.096 176.300 -1.127 0.000 1.180 45 D CA 0.687 53.750 54.000 -1.561 0.000 0.895 45 D CB -0.190 40.046 40.800 -0.939 0.000 1.192 45 D HN 0.600 nan 8.370 nan 0.000 0.438 46 F N -1.959 117.020 119.950 -1.618 0.000 3.093 46 F HA -0.253 4.274 4.527 -0.000 0.000 0.287 46 F C 0.635 176.154 175.800 -0.468 0.000 0.882 46 F CA 0.747 58.287 58.000 -0.766 0.000 1.063 46 F CB -2.324 36.378 39.000 -0.496 0.000 1.097 46 F HN 0.248 nan 8.300 nan 0.000 0.604 47 T N -2.814 111.552 114.554 -0.314 0.000 2.876 47 T HA 0.536 4.886 4.350 -0.000 0.000 0.289 47 T C -1.206 173.499 174.700 0.007 0.000 1.014 47 T CA -1.504 60.524 62.100 -0.120 0.000 0.986 47 T CB 3.144 71.941 68.868 -0.118 0.000 1.021 47 T HN -0.151 nan 8.240 nan 0.000 0.458 48 P HA -0.069 nan 4.420 nan 0.000 0.216 48 P C 1.531 178.916 177.300 0.142 0.000 1.153 48 P CA 0.640 63.796 63.100 0.094 0.000 0.848 48 P CB 0.041 31.779 31.700 0.063 0.000 0.787 49 V N 0.537 120.533 119.914 0.135 0.000 2.453 49 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 49 V C 3.017 179.254 176.094 0.238 0.000 1.048 49 V CA 1.912 64.307 62.300 0.159 0.000 1.049 49 V CB -1.473 30.435 31.823 0.142 0.000 0.672 49 V HN 0.182 nan 8.190 nan 0.000 0.457 50 C N -0.237 119.233 119.300 0.283 0.000 2.413 50 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 50 C C 2.952 178.281 174.990 0.564 0.000 1.236 50 C CA 1.652 60.947 59.018 0.461 0.000 1.735 50 C CB -1.516 26.487 27.740 0.438 0.000 2.031 50 C HN 0.590 nan 8.230 nan 0.000 0.474 51 T N 1.403 116.256 114.554 0.499 0.000 2.684 51 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 51 T C 1.948 176.810 174.700 0.270 0.000 1.036 51 T CA 2.554 64.873 62.100 0.364 0.000 1.148 51 T CB -0.756 68.303 68.868 0.319 0.000 0.863 51 T HN 0.854 nan 8.240 nan 0.000 0.436 52 T N 1.000 115.695 114.554 0.234 0.000 2.788 52 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 52 T C 1.740 176.533 174.700 0.155 0.000 1.044 52 T CA 1.330 63.531 62.100 0.168 0.000 1.139 52 T CB -0.393 68.550 68.868 0.126 0.000 0.867 52 T HN 0.513 nan 8.240 nan 0.000 0.454 53 E N 0.292 120.619 120.200 0.213 0.000 2.072 53 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 53 E C 1.858 178.598 176.600 0.234 0.000 0.985 53 E CA 0.958 57.447 56.400 0.148 0.000 0.801 53 E CB -0.317 29.509 29.700 0.210 0.000 0.750 53 E HN 0.496 nan 8.360 nan 0.000 0.452 54 F N 0.712 120.799 119.950 0.227 0.000 2.171 54 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 54 F C 2.296 178.189 175.800 0.156 0.000 1.090 54 F CA 0.779 58.920 58.000 0.235 0.000 1.293 54 F CB -0.385 38.545 39.000 -0.117 0.000 1.013 54 F HN -0.126 nan 8.300 nan 0.000 0.486 55 V N -1.280 118.770 119.914 0.228 0.000 2.407 55 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 55 V C 2.504 178.663 176.094 0.108 0.000 1.055 55 V CA 2.052 64.433 62.300 0.134 0.000 1.049 55 V CB -0.660 31.228 31.823 0.108 0.000 0.662 55 V HN 0.430 nan 8.190 nan 0.000 0.455 56 S N -0.739 114.992 115.700 0.052 0.000 2.371 56 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 56 S C 1.908 176.457 174.600 -0.084 0.000 1.029 56 S CA 1.357 59.519 58.200 -0.065 0.000 0.978 56 S CB -0.416 62.684 63.200 -0.167 0.000 0.833 56 S HN 0.512 nan 8.310 nan 0.000 0.466 57 F N 1.933 121.830 119.950 -0.087 0.000 2.134 57 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 57 F C 2.720 178.613 175.800 0.155 0.000 1.097 57 F CA 0.987 58.922 58.000 -0.108 0.000 1.264 57 F CB -0.621 38.081 39.000 -0.498 0.000 1.001 57 F HN 0.310 nan 8.300 nan 0.000 0.479 58 A N 0.325 123.409 122.820 0.439 0.000 1.877 58 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 58 A C 2.247 179.986 177.584 0.258 0.000 1.186 58 A CA 1.402 53.646 52.037 0.346 0.000 0.620 58 A CB -0.590 18.509 19.000 0.163 0.000 0.822 58 A HN 0.239 nan 8.150 nan 0.000 0.443 59 R N -0.708 119.897 120.500 0.174 0.000 2.237 59 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 59 R C 1.277 177.666 176.300 0.149 0.000 1.080 59 R CA 1.098 57.275 56.100 0.128 0.000 0.995 59 R CB -0.179 30.162 30.300 0.068 0.000 0.875 59 R HN 0.488 nan 8.270 nan 0.000 0.462 60 R N -0.864 119.757 120.500 0.202 0.000 2.468 60 R HA 0.051 4.390 4.340 -0.000 0.000 0.280 60 R C 1.097 177.618 176.300 0.369 0.000 0.963 60 R CA -0.225 55.980 56.100 0.174 0.000 1.083 60 R CB 0.100 30.443 30.300 0.070 0.000 1.200 60 R HN 0.121 nan 8.270 nan 0.000 0.541 61 Y N 2.137 122.607 120.300 0.284 0.000 2.128 61 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 61 Y C 2.199 178.250 175.900 0.252 0.000 1.154 61 Y CA 2.023 60.319 58.100 0.328 0.000 1.149 61 Y CB -0.004 38.623 38.460 0.279 0.000 0.976 61 Y HN 0.002 nan 8.280 nan 0.000 0.505 62 E N 0.401 120.736 120.200 0.225 0.000 2.086 62 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 62 E C 1.850 178.446 176.600 -0.008 0.000 1.012 62 E CA 2.107 58.547 56.400 0.066 0.000 0.812 62 E CB -0.419 29.342 29.700 0.100 0.000 0.743 62 E HN 0.504 nan 8.360 nan 0.000 0.453 63 D N -0.879 119.513 120.400 -0.013 0.000 2.123 63 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 63 D C 1.816 177.981 176.300 -0.224 0.000 0.992 63 D CA 0.994 54.922 54.000 -0.120 0.000 0.833 63 D CB -0.393 40.266 40.800 -0.235 0.000 0.954 63 D HN 0.250 nan 8.370 nan 0.000 0.455 64 F N 1.172 121.043 119.950 -0.132 0.000 2.146 64 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 64 F C 2.706 178.388 175.800 -0.196 0.000 1.096 64 F CA 0.944 58.841 58.000 -0.171 0.000 1.275 64 F CB -0.144 38.758 39.000 -0.165 0.000 1.008 64 F HN -0.078 nan 8.300 nan 0.000 0.480 65 Q N -0.069 119.680 119.800 -0.086 0.000 2.084 65 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 65 Q C 2.313 178.274 176.000 -0.066 0.000 0.978 65 Q CA 1.319 57.035 55.803 -0.144 0.000 0.844 65 Q CB -0.297 28.281 28.738 -0.267 0.000 0.898 65 Q HN 0.415 nan 8.270 nan 0.000 0.426 66 R N 0.313 120.778 120.500 -0.059 0.000 2.127 66 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 66 R C 2.005 178.274 176.300 -0.051 0.000 1.134 66 R CA 0.925 57.000 56.100 -0.041 0.000 0.975 66 R CB -0.184 30.096 30.300 -0.034 0.000 0.865 66 R HN 0.249 nan 8.270 nan 0.000 0.447 67 L N -0.421 120.757 121.223 -0.075 0.000 2.599 67 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 67 L C 0.881 177.688 176.870 -0.105 0.000 1.141 67 L CA 0.288 55.062 54.840 -0.110 0.000 0.877 67 L CB 0.174 42.128 42.059 -0.174 0.000 1.009 67 L HN 0.417 nan 8.230 nan 0.000 0.447 68 G N 0.793 109.570 108.800 -0.039 0.000 2.212 68 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.255 68 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.255 68 G C -0.234 174.708 174.900 0.071 0.000 1.062 68 G CA 0.048 45.159 45.100 0.019 0.000 0.815 68 G HN 0.121 nan 8.290 nan 0.000 0.497 69 V N 0.391 120.346 119.914 0.069 0.000 2.483 69 V HA 0.510 4.630 4.120 -0.000 0.000 0.297 69 V C -0.187 175.958 176.094 0.086 0.000 1.027 69 V CA -1.161 61.220 62.300 0.135 0.000 0.855 69 V CB 1.904 33.855 31.823 0.212 0.000 0.995 69 V HN 0.305 nan 8.190 nan 0.000 0.424 70 D N 3.161 123.594 120.400 0.054 0.000 2.326 70 D HA 0.681 5.321 4.640 -0.000 0.000 0.251 70 D C -0.781 175.401 176.300 -0.196 0.000 1.023 70 D CA -0.293 53.696 54.000 -0.019 0.000 0.966 70 D CB 2.486 43.317 40.800 0.052 0.000 1.156 70 D HN 0.296 nan 8.370 nan 0.000 0.494 71 L N 1.523 122.629 121.223 -0.194 0.000 2.362 71 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 71 L C -0.369 176.314 176.870 -0.311 0.000 1.002 71 L CA -0.777 53.781 54.840 -0.470 0.000 0.818 71 L CB 2.430 43.891 42.059 -0.997 0.000 1.298 71 L HN 0.224 nan 8.230 nan 0.000 0.420 72 I N 0.809 121.192 120.570 -0.312 0.000 2.644 72 I HA 0.628 4.798 4.170 -0.000 0.000 0.291 72 I C -0.200 175.631 176.117 -0.476 0.000 1.180 72 I CA -0.141 61.035 61.300 -0.207 0.000 1.040 72 I CB 1.964 39.875 38.000 -0.148 0.000 1.255 72 I HN 0.638 nan 8.210 nan 0.000 0.422 73 G N 6.544 115.078 108.800 -0.443 0.000 2.557 73 G HA2 0.731 4.691 3.960 -0.000 0.000 0.302 73 G HA3 0.731 4.691 3.960 -0.000 0.000 0.302 73 G C -1.566 173.136 174.900 -0.330 0.000 1.311 73 G CA -0.708 43.885 45.100 -0.845 0.000 1.030 73 G HN 0.634 nan 8.290 nan 0.000 0.509 74 L N 0.229 121.346 121.223 -0.177 0.000 2.641 74 L HA 0.539 4.879 4.340 -0.000 0.000 0.261 74 L C -0.586 176.271 176.870 -0.021 0.000 0.926 74 L CA -0.499 54.318 54.840 -0.038 0.000 0.917 74 L CB 1.691 43.728 42.059 -0.035 0.000 1.361 74 L HN 0.962 nan 8.230 nan 0.000 0.417 75 S N 1.967 117.668 115.700 0.001 0.000 2.705 75 S HA 0.449 4.919 4.470 -0.000 0.000 0.280 75 S C 0.444 175.048 174.600 0.007 0.000 1.174 75 S CA -0.051 58.058 58.200 -0.152 0.000 0.823 75 S CB 1.550 64.406 63.200 -0.573 0.000 1.162 75 S HN 0.770 nan 8.310 nan 0.000 0.487 76 V N -1.346 118.564 119.914 -0.007 0.000 3.510 76 V HA 0.204 4.324 4.120 -0.000 0.000 0.270 76 V C 0.376 176.469 176.094 -0.003 0.000 1.201 76 V CA 0.380 62.682 62.300 0.004 0.000 1.166 76 V CB -1.434 30.376 31.823 -0.021 0.000 0.825 76 V HN 0.726 nan 8.190 nan 0.000 0.484 77 D N 2.260 122.660 120.400 0.000 0.000 2.363 77 D HA 0.211 4.851 4.640 -0.000 0.000 0.240 77 D C 0.665 176.818 176.300 -0.245 0.000 1.236 77 D CA 0.924 54.882 54.000 -0.070 0.000 0.927 77 D CB 1.188 41.961 40.800 -0.045 0.000 1.150 77 D HN 0.605 nan 8.370 nan 0.000 0.458 78 S N -1.230 114.322 115.700 -0.247 0.000 2.707 78 S HA 0.192 4.661 4.470 -0.000 0.000 0.276 78 S C 1.419 175.658 174.600 -0.602 0.000 1.179 78 S CA -0.607 57.423 58.200 -0.282 0.000 0.992 78 S CB 1.307 64.501 63.200 -0.010 0.000 1.030 78 S HN 0.358 nan 8.310 nan 0.000 0.554 79 V N -1.420 118.137 119.914 -0.595 0.000 2.594 79 V HA -0.047 4.073 4.120 -0.000 0.000 0.253 79 V C 1.784 177.574 176.094 -0.506 0.000 1.069 79 V CA 1.340 63.309 62.300 -0.552 0.000 1.082 79 V CB -1.662 29.841 31.823 -0.533 0.000 0.680 79 V HN 0.787 nan 8.190 nan 0.000 0.469 80 F N 1.329 121.256 119.950 -0.039 0.000 2.146 80 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 80 F C 2.826 178.677 175.800 0.085 0.000 1.096 80 F CA 1.591 59.610 58.000 0.031 0.000 1.275 80 F CB -1.101 37.914 39.000 0.025 0.000 1.008 80 F HN 0.054 nan 8.300 nan 0.000 0.480 81 S N -0.847 114.957 115.700 0.173 0.000 2.368 81 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 81 S C 1.877 176.651 174.600 0.291 0.000 1.030 81 S CA 1.295 59.648 58.200 0.256 0.000 0.999 81 S CB -0.442 62.844 63.200 0.145 0.000 0.844 81 S HN 0.365 nan 8.310 nan 0.000 0.459 82 H N 1.321 120.465 119.070 0.123 0.000 2.290 82 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 82 H C 2.151 177.546 175.328 0.112 0.000 1.087 82 H CA 1.278 57.397 56.048 0.118 0.000 1.291 82 H CB -0.828 28.959 29.762 0.042 0.000 1.369 82 H HN 0.370 nan 8.280 nan 0.000 0.492 83 I N 0.486 121.192 120.570 0.226 0.000 2.226 83 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 83 I C 2.317 178.560 176.117 0.209 0.000 1.100 83 I CA 1.090 62.489 61.300 0.165 0.000 1.374 83 I CB -0.160 37.920 38.000 0.134 0.000 1.057 83 I HN 0.085 nan 8.210 nan 0.000 0.413 84 K N -0.040 120.542 120.400 0.303 0.000 2.057 84 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 84 K C 1.774 178.679 176.600 0.509 0.000 1.049 84 K CA 1.321 57.855 56.287 0.412 0.000 0.931 84 K CB -0.683 32.117 32.500 0.500 0.000 0.714 84 K HN 0.414 nan 8.250 nan 0.000 0.440 85 W N 2.565 123.905 121.300 0.067 0.000 2.381 85 W HA -0.096 4.564 4.660 -0.000 0.000 0.301 85 W C 1.675 178.115 176.519 -0.132 0.000 1.205 85 W CA 1.210 58.246 57.345 -0.514 0.000 1.285 85 W CB -0.150 28.750 29.460 -0.932 0.000 1.133 85 W HN 0.008 nan 8.180 nan 0.000 0.521 86 K N -0.058 120.292 120.400 -0.083 0.000 2.097 86 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 86 K C 1.882 178.460 176.600 -0.036 0.000 1.050 86 K CA 1.777 57.936 56.287 -0.212 0.000 0.938 86 K CB -0.298 32.106 32.500 -0.161 0.000 0.718 86 K HN 0.208 nan 8.250 nan 0.000 0.442 87 E N -0.089 120.169 120.200 0.096 0.000 2.051 87 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 87 E C 1.721 178.448 176.600 0.212 0.000 0.991 87 E CA 1.228 57.706 56.400 0.131 0.000 0.799 87 E CB -0.172 29.636 29.700 0.179 0.000 0.748 87 E HN 0.398 nan 8.360 nan 0.000 0.449 88 W N 1.482 122.875 121.300 0.155 0.000 2.338 88 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 88 W C 1.833 178.475 176.519 0.204 0.000 1.212 88 W CA 1.420 58.944 57.345 0.298 0.000 1.264 88 W CB -0.090 29.599 29.460 0.382 0.000 1.142 88 W HN -0.035 nan 8.180 nan 0.000 0.512 89 I N 0.145 120.940 120.570 0.374 0.000 2.252 89 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 89 I C 2.467 178.557 176.117 -0.046 0.000 1.102 89 I CA 1.853 63.256 61.300 0.172 0.000 1.385 89 I CB -0.677 37.258 38.000 -0.109 0.000 1.064 89 I HN 0.075 nan 8.210 nan 0.000 0.414 90 E N 0.988 121.147 120.200 -0.067 0.000 2.051 90 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 90 E C 2.337 178.842 176.600 -0.159 0.000 0.991 90 E CA 1.337 57.678 56.400 -0.099 0.000 0.799 90 E CB 0.031 29.685 29.700 -0.076 0.000 0.748 90 E HN 0.247 nan 8.360 nan 0.000 0.449 91 R N -0.579 119.797 120.500 -0.207 0.000 2.081 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 91 R C 2.174 178.078 176.300 -0.660 0.000 1.131 91 R CA 1.820 57.686 56.100 -0.390 0.000 0.960 91 R CB -0.069 29.995 30.300 -0.394 0.000 0.856 91 R HN 0.338 nan 8.270 nan 0.000 0.436 92 H N -1.377 117.354 119.070 -0.564 0.000 2.553 92 H HA 0.132 4.688 4.556 -0.000 0.000 0.276 92 H C 1.659 176.766 175.328 -0.369 0.000 0.979 92 H CA 1.059 56.730 56.048 -0.627 0.000 1.268 92 H CB 0.620 29.574 29.762 -1.346 0.000 1.450 92 H HN 0.252 nan 8.280 nan 0.000 0.527 93 I N -0.697 119.758 120.570 -0.191 0.000 4.035 93 I HA 0.110 4.280 4.170 -0.000 0.000 0.321 93 I C 1.363 177.438 176.117 -0.070 0.000 1.289 93 I CA 0.554 61.816 61.300 -0.062 0.000 1.236 93 I CB 0.895 38.917 38.000 0.036 0.000 1.076 93 I HN 0.282 nan 8.210 nan 0.000 0.418 94 G N 1.710 110.446 108.800 -0.107 0.000 2.143 94 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 94 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 94 G C 0.071 174.937 174.900 -0.057 0.000 0.981 94 G CA 0.029 45.078 45.100 -0.086 0.000 0.665 94 G HN 0.158 nan 8.290 nan 0.000 0.528 95 V N 0.729 120.612 119.914 -0.051 0.000 2.448 95 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 95 V C 0.661 176.715 176.094 -0.066 0.000 1.025 95 V CA -0.927 61.351 62.300 -0.037 0.000 0.859 95 V CB 1.696 33.513 31.823 -0.009 0.000 0.988 95 V HN 0.432 nan 8.190 nan 0.000 0.431 96 R N 4.259 124.719 120.500 -0.067 0.000 2.349 96 R HA 0.497 4.837 4.340 -0.000 0.000 0.299 96 R C -0.960 175.246 176.300 -0.157 0.000 1.027 96 R CA -0.723 55.316 56.100 -0.102 0.000 0.958 96 R CB 0.871 31.122 30.300 -0.080 0.000 1.047 96 R HN 0.505 nan 8.270 nan 0.000 0.468 97 I N 7.690 128.111 120.570 -0.248 0.000 2.301 97 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 97 I C -1.522 174.306 176.117 -0.481 0.000 1.046 97 I CA -2.869 58.163 61.300 -0.448 0.000 1.282 97 I CB 1.254 38.925 38.000 -0.549 0.000 1.409 97 I HN 0.621 nan 8.210 nan 0.000 0.484 98 P HA 0.105 nan 4.420 nan 0.000 0.261 98 P C -0.262 176.937 177.300 -0.169 0.000 1.268 98 P CA 0.293 63.180 63.100 -0.354 0.000 0.833 98 P CB 0.109 31.493 31.700 -0.528 0.000 1.231 99 F N -0.253 119.599 119.950 -0.163 0.000 2.541 99 F HA 0.830 5.357 4.527 -0.000 0.000 0.331 99 F C -2.738 172.869 175.800 -0.323 0.000 1.057 99 F CA -3.782 54.157 58.000 -0.103 0.000 0.975 99 F CB -0.359 38.609 39.000 -0.054 0.000 1.246 99 F HN -0.361 nan 8.300 nan 0.000 0.484 100 P HA 0.314 nan 4.420 nan 0.000 0.272 100 P C -0.832 176.389 177.300 -0.131 0.000 1.223 100 P CA 0.086 62.820 63.100 -0.610 0.000 0.784 100 P CB 1.681 33.124 31.700 -0.430 0.000 0.923 101 I N 2.190 122.659 120.570 -0.169 0.000 2.498 101 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 101 I C 0.659 176.740 176.117 -0.060 0.000 1.032 101 I CA -1.203 60.011 61.300 -0.144 0.000 1.073 101 I CB 1.887 39.611 38.000 -0.459 0.000 1.251 101 I HN 0.170 nan 8.210 nan 0.000 0.426 102 I N 4.673 125.235 120.570 -0.013 0.000 2.692 102 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 102 I C 0.689 176.957 176.117 0.252 0.000 1.159 102 I CA 0.156 61.498 61.300 0.070 0.000 1.423 102 I CB 0.919 38.935 38.000 0.026 0.000 1.380 102 I HN 0.644 nan 8.210 nan 0.000 0.580 103 A N 5.539 128.463 122.820 0.173 0.000 2.258 103 A HA 0.454 4.774 4.320 -0.000 0.000 0.316 103 A C -0.618 176.980 177.584 0.023 0.000 1.279 103 A CA -0.589 51.502 52.037 0.091 0.000 0.876 103 A CB 0.185 19.106 19.000 -0.131 0.000 1.170 103 A HN 0.735 nan 8.150 nan 0.000 0.520 104 D N 2.992 123.406 120.400 0.023 0.000 2.607 104 D HA 0.286 4.926 4.640 -0.000 0.000 0.318 104 D C -3.040 173.255 176.300 -0.007 0.000 1.212 104 D CA -1.773 52.231 54.000 0.006 0.000 0.861 104 D CB 0.550 41.357 40.800 0.011 0.000 1.064 104 D HN 0.147 nan 8.370 nan 0.000 0.500 105 P HA 0.065 nan 4.420 nan 0.000 0.268 105 P C 0.657 177.947 177.300 -0.018 0.000 1.204 105 P CA 0.321 63.409 63.100 -0.019 0.000 0.768 105 P CB 1.137 32.828 31.700 -0.013 0.000 0.842 106 Q N 2.627 122.412 119.800 -0.026 0.000 6.027 106 Q HA -0.145 4.195 4.340 -0.000 0.000 0.290 106 Q C 1.182 177.169 176.000 -0.022 0.000 1.224 106 Q CA 2.333 58.123 55.803 -0.022 0.000 0.731 106 Q CB -2.348 26.382 28.738 -0.013 0.000 0.521 106 Q HN 0.849 nan 8.270 nan 0.000 0.977 107 G N -0.973 107.817 108.800 -0.017 0.000 2.143 107 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.248 107 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.248 107 G C 0.730 175.629 174.900 -0.002 0.000 0.991 107 G CA 1.508 46.603 45.100 -0.010 0.000 0.689 107 G HN 0.431 nan 8.290 nan 0.000 0.522 108 T N 0.144 114.696 114.554 -0.004 0.000 2.674 108 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 108 T C 2.594 177.291 174.700 -0.004 0.000 1.039 108 T CA 1.859 63.956 62.100 -0.006 0.000 1.150 108 T CB -0.198 68.665 68.868 -0.007 0.000 0.864 108 T HN 0.328 nan 8.240 nan 0.000 0.427 109 V N 1.839 121.754 119.914 0.002 0.000 2.295 109 V HA -0.175 3.944 4.120 -0.000 0.000 0.246 109 V C 2.922 179.027 176.094 0.018 0.000 1.049 109 V CA 1.659 63.962 62.300 0.004 0.000 1.024 109 V CB -1.349 30.488 31.823 0.023 0.000 0.648 109 V HN 0.536 nan 8.190 nan 0.000 0.447 110 A N 0.231 123.074 122.820 0.038 0.000 1.892 110 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 110 A C 2.370 180.000 177.584 0.076 0.000 1.188 110 A CA 2.381 54.462 52.037 0.074 0.000 0.631 110 A CB -0.555 18.484 19.000 0.064 0.000 0.822 110 A HN 0.547 nan 8.150 nan 0.000 0.447 111 R N -1.511 119.012 120.500 0.038 0.000 2.092 111 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 111 R C 2.451 178.761 176.300 0.017 0.000 1.119 111 R CA 1.436 57.553 56.100 0.028 0.000 0.970 111 R CB -0.255 30.048 30.300 0.006 0.000 0.864 111 R HN 0.487 nan 8.270 nan 0.000 0.440 112 R N 0.973 121.467 120.500 -0.009 0.000 2.127 112 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 112 R C 1.407 177.677 176.300 -0.050 0.000 1.134 112 R CA 1.267 57.340 56.100 -0.046 0.000 0.975 112 R CB -0.089 30.162 30.300 -0.082 0.000 0.865 112 R HN 0.193 nan 8.270 nan 0.000 0.447 113 L N -0.918 120.305 121.223 -0.000 0.000 2.628 113 L HA 0.339 4.679 4.340 -0.000 0.000 0.229 113 L C 0.807 177.881 176.870 0.340 0.000 1.137 113 L CA 0.209 55.097 54.840 0.080 0.000 0.909 113 L CB 0.350 42.396 42.059 -0.021 0.000 1.137 113 L HN 0.466 nan 8.230 nan 0.000 0.470 114 G N 0.942 109.869 108.800 0.212 0.000 2.246 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 114 G C 0.541 175.666 174.900 0.375 0.000 1.055 114 G CA 0.224 45.453 45.100 0.215 0.000 0.851 114 G HN 0.380 nan 8.290 nan 0.000 0.500 115 L N -1.096 120.343 121.223 0.360 0.000 2.585 115 L HA 0.358 4.697 4.340 -0.000 0.000 0.226 115 L C 1.271 178.348 176.870 0.345 0.000 1.113 115 L CA 0.061 55.142 54.840 0.401 0.000 0.876 115 L CB 0.233 42.483 42.059 0.318 0.000 1.072 115 L HN 0.236 nan 8.230 nan 0.000 0.468 116 L N 0.409 121.793 121.223 0.268 0.000 2.270 116 L HA 0.262 4.602 4.340 -0.000 0.000 0.286 116 L C -0.117 176.892 176.870 0.233 0.000 1.059 116 L CA -0.402 54.557 54.840 0.198 0.000 0.839 116 L CB 0.258 42.365 42.059 0.081 0.000 1.221 116 L HN 0.093 nan 8.230 nan 0.000 0.431 117 H N 1.206 120.292 119.070 0.027 0.000 2.645 117 H HA 0.394 4.950 4.556 -0.000 0.000 0.308 117 H C 0.889 176.220 175.328 0.003 0.000 1.495 117 H CA -0.210 55.836 56.048 -0.003 0.000 1.518 117 H CB 1.003 30.764 29.762 -0.003 0.000 1.752 117 H HN 0.505 nan 8.280 nan 0.000 0.797 118 A N -0.133 122.740 122.820 0.089 0.000 2.066 118 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 118 A C 1.928 179.552 177.584 0.065 0.000 1.157 118 A CA 1.203 53.268 52.037 0.047 0.000 0.670 118 A CB -0.473 18.536 19.000 0.015 0.000 0.804 118 A HN 0.747 nan 8.150 nan 0.000 0.453 119 E N -0.467 119.792 120.200 0.099 0.000 2.153 119 E HA -0.056 4.293 4.350 -0.000 0.000 0.194 119 E C 0.117 176.765 176.600 0.080 0.000 0.988 119 E CA 0.980 57.431 56.400 0.084 0.000 0.811 119 E CB 0.056 29.813 29.700 0.097 0.000 0.746 119 E HN 0.413 nan 8.360 nan 0.000 0.466 120 S N -2.259 113.495 115.700 0.091 0.000 2.566 120 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 120 S C -0.327 174.305 174.600 0.053 0.000 1.157 120 S CA -0.211 58.037 58.200 0.080 0.000 0.938 120 S CB 1.738 65.011 63.200 0.122 0.000 1.087 120 S HN 0.073 nan 8.310 nan 0.000 0.474 121 A N 2.882 125.714 122.820 0.020 0.000 2.251 121 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 121 A C 1.684 179.235 177.584 -0.056 0.000 1.187 121 A CA 1.203 53.236 52.037 -0.008 0.000 0.823 121 A CB -0.359 18.633 19.000 -0.013 0.000 0.846 121 A HN 0.844 nan 8.150 nan 0.000 0.486 122 T N -2.010 112.481 114.554 -0.106 0.000 2.964 122 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 122 T C 0.187 174.576 174.700 -0.520 0.000 1.000 122 T CA 0.062 61.983 62.100 -0.298 0.000 0.992 122 T CB -0.030 68.641 68.868 -0.327 0.000 1.087 122 T HN 0.424 nan 8.240 nan 0.000 0.489 123 H N 2.058 121.135 119.070 0.012 0.000 2.637 123 H HA 0.424 4.980 4.556 -0.000 0.000 0.363 123 H C 0.062 175.407 175.328 0.028 0.000 1.131 123 H CA -0.283 55.765 56.048 0.000 0.000 1.183 123 H CB 1.748 31.504 29.762 -0.010 0.000 1.637 123 H HN 0.371 nan 8.280 nan 0.000 0.531 124 T N -0.714 113.915 114.554 0.125 0.000 2.856 124 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 124 T C 1.202 175.981 174.700 0.132 0.000 1.062 124 T CA -0.677 61.498 62.100 0.126 0.000 1.083 124 T CB 0.485 69.422 68.868 0.115 0.000 0.984 124 T HN 0.381 nan 8.240 nan 0.000 0.542 125 V N 0.161 120.140 119.914 0.108 0.000 3.799 125 V HA 0.419 4.539 4.120 -0.000 0.000 0.273 125 V C 0.637 176.820 176.094 0.148 0.000 0.973 125 V CA -1.151 61.192 62.300 0.072 0.000 0.979 125 V CB -0.244 31.494 31.823 -0.142 0.000 1.242 125 V HN 0.874 nan 8.190 nan 0.000 0.426 126 R N 1.004 121.609 120.500 0.176 0.000 2.593 126 R HA 0.490 4.830 4.340 -0.000 0.000 0.282 126 R C 0.262 176.669 176.300 0.179 0.000 1.300 126 R CA 0.240 56.475 56.100 0.224 0.000 1.221 126 R CB 0.398 30.844 30.300 0.243 0.000 1.157 126 R HN 1.000 nan 8.270 nan 0.000 0.555 127 G N 0.795 109.687 108.800 0.153 0.000 2.425 127 G HA2 0.463 4.423 3.960 -0.000 0.000 0.302 127 G HA3 0.463 4.423 3.960 -0.000 0.000 0.302 127 G C -0.706 174.185 174.900 -0.014 0.000 1.159 127 G CA -0.317 44.758 45.100 -0.042 0.000 0.865 127 G HN 0.234 nan 8.290 nan 0.000 0.515 128 V N 1.358 121.118 119.914 -0.257 0.000 2.525 128 V HA 0.451 4.570 4.120 -0.000 0.000 0.299 128 V C -1.199 174.699 176.094 -0.326 0.000 1.034 128 V CA -0.625 61.611 62.300 -0.106 0.000 0.863 128 V CB 1.353 33.136 31.823 -0.065 0.000 0.999 128 V HN 0.593 nan 8.190 nan 0.000 0.423 129 F N 4.650 124.579 119.950 -0.035 0.000 2.444 129 F HA 0.627 5.153 4.527 -0.000 0.000 0.342 129 F C 0.135 175.853 175.800 -0.136 0.000 1.121 129 F CA -0.582 57.387 58.000 -0.053 0.000 0.997 129 F CB 1.710 40.736 39.000 0.043 0.000 1.130 129 F HN 0.263 nan 8.300 nan 0.000 0.454 130 I N 4.483 125.057 120.570 0.007 0.000 2.312 130 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 130 I C -0.898 175.130 176.117 -0.149 0.000 1.008 130 I CA -0.573 60.711 61.300 -0.028 0.000 1.226 130 I CB 1.086 39.132 38.000 0.076 0.000 1.371 130 I HN 0.202 nan 8.210 nan 0.000 0.468 131 V N 5.849 125.497 119.914 -0.442 0.000 2.448 131 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 131 V C -0.226 175.473 176.094 -0.658 0.000 1.025 131 V CA -0.773 61.135 62.300 -0.654 0.000 0.859 131 V CB 1.888 32.838 31.823 -1.454 0.000 0.988 131 V HN 0.778 nan 8.190 nan 0.000 0.431 132 D N 4.412 124.309 120.400 -0.838 0.000 2.447 132 D HA 0.340 4.980 4.640 -0.000 0.000 0.265 132 D C 1.135 176.918 176.300 -0.862 0.000 1.250 132 D CA 0.023 53.082 54.000 -1.570 0.000 1.046 132 D CB 1.250 41.060 40.800 -1.650 0.000 1.095 132 D HN 0.485 nan 8.370 nan 0.000 0.555 133 A N -0.530 121.767 122.820 -0.872 0.000 2.168 133 A HA -0.067 4.252 4.320 -0.000 0.000 0.215 133 A C 1.874 179.385 177.584 -0.121 0.000 1.152 133 A CA 0.604 52.512 52.037 -0.216 0.000 0.716 133 A CB -0.532 18.495 19.000 0.044 0.000 0.794 133 A HN 0.522 nan 8.150 nan 0.000 0.465 134 R N -1.269 119.112 120.500 -0.197 0.000 2.334 134 R HA 0.243 4.583 4.340 -0.000 0.000 0.220 134 R C 1.168 177.436 176.300 -0.053 0.000 0.917 134 R CA 0.485 56.533 56.100 -0.087 0.000 1.073 134 R CB 0.044 30.294 30.300 -0.084 0.000 1.056 134 R HN 0.585 nan 8.270 nan 0.000 0.506 135 G N 0.718 109.476 108.800 -0.070 0.000 2.143 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 135 G C 0.088 174.982 174.900 -0.010 0.000 0.981 135 G CA -0.033 45.089 45.100 0.037 0.000 0.665 135 G HN 0.147 nan 8.290 nan 0.000 0.528 136 V N 1.583 121.423 119.914 -0.125 0.000 2.481 136 V HA 0.508 4.627 4.120 -0.000 0.000 0.286 136 V C 1.155 177.178 176.094 -0.117 0.000 1.042 136 V CA -0.788 61.463 62.300 -0.082 0.000 0.928 136 V CB 1.675 33.439 31.823 -0.098 0.000 0.986 136 V HN 0.310 nan 8.190 nan 0.000 0.462 137 I N 5.574 126.146 120.570 0.003 0.000 2.556 137 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 137 I C 1.215 177.333 176.117 0.001 0.000 1.114 137 I CA 0.079 61.411 61.300 0.054 0.000 1.418 137 I CB 0.521 38.653 38.000 0.219 0.000 1.394 137 I HN 0.598 nan 8.210 nan 0.000 0.552 138 R N 2.979 123.467 120.500 -0.019 0.000 2.342 138 R HA 0.331 4.670 4.340 -0.000 0.000 0.204 138 R C 0.066 176.380 176.300 0.023 0.000 0.882 138 R CA 0.428 56.522 56.100 -0.010 0.000 1.041 138 R CB 0.769 31.055 30.300 -0.022 0.000 1.188 138 R HN 0.608 nan 8.270 nan 0.000 0.598 142 Y N 1.253 121.604 120.300 0.085 0.000 2.376 142 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 142 Y C -0.574 175.396 175.900 0.116 0.000 0.970 142 Y CA -0.492 57.643 58.100 0.058 0.000 1.248 142 Y CB 1.419 39.854 38.460 -0.042 0.000 1.117 142 Y HN 0.268 nan 8.280 nan 0.000 0.476 143 Y N 5.096 125.430 120.300 0.056 0.000 2.403 143 Y HA 0.467 5.017 4.550 -0.000 0.000 0.323 143 Y C -1.995 173.936 175.900 0.052 0.000 1.226 143 Y CA -2.449 55.684 58.100 0.055 0.000 1.235 143 Y CB 1.134 39.624 38.460 0.052 0.000 1.248 143 Y HN 0.347 nan 8.280 nan 0.000 0.489 147 L N 1.778 123.087 121.223 0.144 0.000 2.441 147 L HA 0.721 5.061 4.340 -0.000 0.000 0.270 147 L C 0.045 177.049 176.870 0.224 0.000 0.973 147 L CA -0.432 54.512 54.840 0.173 0.000 0.842 147 L CB 1.560 43.736 42.059 0.195 0.000 1.239 147 L HN 0.203 nan 8.230 nan 0.000 0.406 148 G N 3.834 112.721 108.800 0.146 0.000 2.569 148 G HA2 0.363 4.323 3.960 -0.000 0.000 0.249 148 G HA3 0.363 4.323 3.960 -0.000 0.000 0.249 148 G C -0.165 174.728 174.900 -0.012 0.000 1.216 148 G CA -0.466 44.683 45.100 0.081 0.000 0.845 148 G HN 0.678 nan 8.290 nan 0.000 0.568 149 R N -0.989 119.365 120.500 -0.244 0.000 2.637 149 R HA 0.320 4.660 4.340 -0.000 0.000 0.269 149 R C -0.391 175.712 176.300 -0.328 0.000 1.089 149 R CA -0.706 55.039 56.100 -0.591 0.000 1.177 149 R CB 0.762 30.652 30.300 -0.683 0.000 1.091 149 R HN 0.323 nan 8.270 nan 0.000 0.540 150 L N 2.480 123.525 121.223 -0.297 0.000 2.270 150 L HA 0.142 4.481 4.340 -0.000 0.000 0.286 150 L C 0.432 177.132 176.870 -0.285 0.000 1.059 150 L CA 0.144 54.871 54.840 -0.188 0.000 0.839 150 L CB 1.368 43.388 42.059 -0.066 0.000 1.221 150 L HN 0.519 nan 8.230 nan 0.000 0.431 151 V N 3.364 123.044 119.914 -0.390 0.000 2.626 151 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 151 V C 1.574 177.462 176.094 -0.342 0.000 1.067 151 V CA 1.602 63.585 62.300 -0.528 0.000 1.081 151 V CB -0.653 30.657 31.823 -0.855 0.000 0.686 151 V HN 0.755 nan 8.190 nan 0.000 0.468 152 D N 0.026 120.270 120.400 -0.260 0.000 2.218 152 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 152 D C 2.147 178.333 176.300 -0.190 0.000 0.976 152 D CA 1.241 55.101 54.000 -0.233 0.000 0.853 152 D CB 0.069 40.803 40.800 -0.110 0.000 0.939 152 D HN 0.512 nan 8.370 nan 0.000 0.481 153 E N 1.259 121.382 120.200 -0.128 0.000 2.106 153 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 153 E C 2.103 178.655 176.600 -0.081 0.000 0.984 153 E CA 0.646 57.006 56.400 -0.066 0.000 0.806 153 E CB -0.375 29.311 29.700 -0.023 0.000 0.750 153 E HN 0.288 nan 8.360 nan 0.000 0.458 154 I N 0.158 120.664 120.570 -0.106 0.000 2.286 154 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 154 I C 2.214 178.284 176.117 -0.079 0.000 1.115 154 I CA 0.806 62.090 61.300 -0.027 0.000 1.392 154 I CB -0.229 37.802 38.000 0.053 0.000 1.065 154 I HN 0.147 nan 8.210 nan 0.000 0.418 155 L N 0.190 121.194 121.223 -0.364 0.000 2.056 155 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 155 L C 2.772 179.338 176.870 -0.506 0.000 1.078 155 L CA 1.205 55.557 54.840 -0.814 0.000 0.749 155 L CB -0.530 40.473 42.059 -1.759 0.000 0.901 155 L HN 0.194 nan 8.230 nan 0.000 0.433 156 R N 0.699 121.055 120.500 -0.240 0.000 2.092 156 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 156 R C 2.269 178.603 176.300 0.057 0.000 1.119 156 R CA 1.371 57.519 56.100 0.080 0.000 0.970 156 R CB -0.222 30.165 30.300 0.146 0.000 0.864 156 R HN 0.295 nan 8.270 nan 0.000 0.440 157 I N 0.923 121.496 120.570 0.005 0.000 2.179 157 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 157 I C 2.414 178.529 176.117 -0.003 0.000 1.088 157 I CA 1.355 62.670 61.300 0.026 0.000 1.357 157 I CB -0.284 37.738 38.000 0.037 0.000 1.051 157 I HN 0.093 nan 8.210 nan 0.000 0.409 158 V N -0.848 119.035 119.914 -0.051 0.000 2.343 158 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 158 V C 2.556 178.485 176.094 -0.274 0.000 1.051 158 V CA 1.808 64.007 62.300 -0.170 0.000 1.036 158 V CB -0.952 30.767 31.823 -0.174 0.000 0.654 158 V HN 0.251 nan 8.190 nan 0.000 0.451 159 K N 1.886 122.198 120.400 -0.148 0.000 2.032 159 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 159 K C 2.142 178.707 176.600 -0.058 0.000 1.048 159 K CA 2.165 58.416 56.287 -0.060 0.000 0.927 159 K CB -1.193 31.419 32.500 0.187 0.000 0.712 159 K HN 0.576 nan 8.250 nan 0.000 0.441 160 A N 0.180 122.994 122.820 -0.010 0.000 1.898 160 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 160 A C 2.026 179.522 177.584 -0.147 0.000 1.181 160 A CA 1.155 53.121 52.037 -0.119 0.000 0.620 160 A CB -0.506 18.476 19.000 -0.030 0.000 0.819 160 A HN 0.261 nan 8.150 nan 0.000 0.442 161 L N 0.032 121.217 121.223 -0.063 0.000 2.046 161 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 161 L C 2.296 179.188 176.870 0.037 0.000 1.077 161 L CA 1.898 56.764 54.840 0.044 0.000 0.747 161 L CB -0.881 41.308 42.059 0.216 0.000 0.896 161 L HN 0.378 nan 8.230 nan 0.000 0.432 162 K N -1.034 119.270 120.400 -0.160 0.000 2.057 162 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 162 K C 2.139 178.697 176.600 -0.070 0.000 1.050 162 K CA 0.988 57.178 56.287 -0.162 0.000 0.935 162 K CB -0.171 32.100 32.500 -0.381 0.000 0.715 162 K HN 0.234 nan 8.250 nan 0.000 0.439 163 L N 0.026 121.181 121.223 -0.113 0.000 2.027 163 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 163 L C 2.525 179.325 176.870 -0.116 0.000 1.074 163 L CA 1.383 56.155 54.840 -0.114 0.000 0.745 163 L CB -0.787 41.153 42.059 -0.197 0.000 0.898 163 L HN 0.356 nan 8.230 nan 0.000 0.433 164 G N -0.415 108.293 108.800 -0.153 0.000 2.476 164 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 164 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 164 G C 1.120 176.000 174.900 -0.033 0.000 1.164 164 G CA 1.157 46.186 45.100 -0.118 0.000 0.768 164 G HN 0.315 nan 8.290 nan 0.000 0.560 165 D N 0.255 120.669 120.400 0.023 0.000 2.117 165 D HA -0.106 4.533 4.640 -0.000 0.000 0.197 165 D C 2.930 179.258 176.300 0.046 0.000 0.987 165 D CA 1.613 55.651 54.000 0.064 0.000 0.829 165 D CB -0.372 40.520 40.800 0.153 0.000 0.961 165 D HN 0.448 nan 8.370 nan 0.000 0.460 166 S N -0.397 115.325 115.700 0.037 0.000 2.436 166 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 166 S C 1.471 176.081 174.600 0.016 0.000 1.014 166 S CA 0.352 58.571 58.200 0.031 0.000 0.950 166 S CB 0.059 63.276 63.200 0.028 0.000 0.784 166 S HN 0.029 nan 8.310 nan 0.000 0.504 167 L N 1.143 122.363 121.223 -0.004 0.000 2.640 167 L HA 0.457 4.797 4.340 -0.000 0.000 0.230 167 L C 0.512 177.382 176.870 -0.000 0.000 1.123 167 L CA 0.324 55.164 54.840 -0.000 0.000 0.900 167 L CB -1.230 40.819 42.059 -0.015 0.000 1.146 167 L HN 0.314 nan 8.230 nan 0.000 0.484 168 K N 0.688 121.086 120.400 -0.003 0.000 3.244 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.270 168 K C -0.202 176.381 176.600 -0.029 0.000 1.016 168 K CA 0.380 56.664 56.287 -0.005 0.000 0.754 168 K CB -0.878 31.629 32.500 0.012 0.000 1.326 168 K HN 0.154 nan 8.250 nan 0.000 0.465 169 R N -0.545 119.924 120.500 -0.053 0.000 2.808 169 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 169 R C -0.514 175.724 176.300 -0.103 0.000 0.995 169 R CA -0.527 55.524 56.100 -0.081 0.000 0.917 169 R CB 1.830 32.073 30.300 -0.096 0.000 1.217 169 R HN 0.234 nan 8.270 nan 0.000 0.471 170 A N 1.089 123.845 122.820 -0.108 0.000 2.282 170 A HA 0.655 4.975 4.320 -0.000 0.000 0.319 170 A C -0.522 176.960 177.584 -0.171 0.000 1.121 170 A CA -0.556 51.411 52.037 -0.116 0.000 0.836 170 A CB 1.096 20.039 19.000 -0.095 0.000 1.146 170 A HN 0.302 nan 8.150 nan 0.000 0.494 171 V N 3.783 123.587 119.914 -0.184 0.000 2.384 171 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 171 V C -1.849 174.183 176.094 -0.103 0.000 1.020 171 V CA -1.199 60.945 62.300 -0.261 0.000 0.850 171 V CB 1.240 32.877 31.823 -0.310 0.000 0.987 171 V HN 0.944 nan 8.190 nan 0.000 0.436 172 P HA 0.221 nan 4.420 nan 0.000 0.271 172 P C -0.231 177.119 177.300 0.083 0.000 1.233 172 P CA -0.197 62.918 63.100 0.025 0.000 0.789 172 P CB 0.786 32.515 31.700 0.048 0.000 0.951 173 A N 1.902 124.755 122.820 0.054 0.000 2.565 173 A HA 0.050 4.370 4.320 -0.000 0.000 0.237 173 A C 0.570 178.205 177.584 0.085 0.000 1.053 173 A CA 0.493 52.564 52.037 0.058 0.000 0.755 173 A CB -1.276 17.746 19.000 0.038 0.000 0.980 173 A HN 0.793 nan 8.150 nan 0.000 0.506 174 D N -0.723 119.730 120.400 0.088 0.000 2.745 174 D HA -0.227 4.413 4.640 -0.000 0.000 0.225 174 D C -0.424 175.927 176.300 0.084 0.000 1.212 174 D CA 1.282 55.334 54.000 0.085 0.000 0.632 174 D CB -1.952 38.870 40.800 0.036 0.000 0.994 174 D HN 0.676 nan 8.370 nan 0.000 0.407 175 W N 0.810 122.096 121.300 -0.023 0.000 2.170 175 W HA 0.411 5.070 4.660 -0.000 0.000 0.336 175 W C -1.657 174.848 176.519 -0.023 0.000 1.283 175 W CA -2.370 54.958 57.345 -0.028 0.000 1.224 175 W CB 0.880 30.326 29.460 -0.023 0.000 1.132 175 W HN -0.073 nan 8.180 nan 0.000 0.571 176 P HA -0.032 nan 4.420 nan 0.000 0.242 176 P C -0.367 176.542 177.300 -0.651 0.000 1.197 176 P CA 1.080 63.227 63.100 -1.589 0.000 0.765 176 P CB 0.254 31.168 31.700 -1.311 0.000 0.936 177 N N 0.042 118.543 118.700 -0.331 0.000 2.541 177 N HA 0.044 4.784 4.740 -0.000 0.000 0.297 177 N C -0.209 175.242 175.510 -0.097 0.000 1.503 177 N CA -0.192 52.748 53.050 -0.184 0.000 0.919 177 N CB -0.287 38.113 38.487 -0.144 0.000 1.305 177 N HN 0.189 nan 8.380 nan 0.000 0.501 178 N N 1.075 119.737 118.700 -0.064 0.000 2.492 178 N HA -0.010 4.730 4.740 -0.000 0.000 0.260 178 N C 0.488 175.966 175.510 -0.053 0.000 1.215 178 N CA 0.359 53.396 53.050 -0.021 0.000 0.923 178 N CB 1.206 39.708 38.487 0.024 0.000 1.092 178 N HN 0.171 nan 8.380 nan 0.000 0.448 179 E N 2.565 122.739 120.200 -0.043 0.000 2.358 179 E HA -0.031 4.318 4.350 -0.000 0.000 0.195 179 E C 1.263 177.817 176.600 -0.077 0.000 1.010 179 E CA 0.755 57.123 56.400 -0.053 0.000 0.856 179 E CB 0.319 29.998 29.700 -0.036 0.000 0.795 179 E HN 0.656 nan 8.360 nan 0.000 0.504 180 I N 0.441 120.950 120.570 -0.101 0.000 2.556 180 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 180 I C 2.058 178.005 176.117 -0.283 0.000 1.105 180 I CA 0.749 61.944 61.300 -0.175 0.000 1.436 180 I CB 0.196 38.088 38.000 -0.180 0.000 1.139 180 I HN 0.104 nan 8.210 nan 0.000 0.438 181 I N -2.482 117.896 120.570 -0.320 0.000 4.147 181 I HA 0.555 4.725 4.170 -0.000 0.000 0.329 181 I C 1.127 177.131 176.117 -0.188 0.000 1.424 181 I CA 0.027 61.045 61.300 -0.469 0.000 1.127 181 I CB 0.214 37.531 38.000 -1.139 0.000 1.128 181 I HN 0.243 nan 8.210 nan 0.000 0.417 182 G N 3.740 112.475 108.800 -0.109 0.000 2.574 182 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 182 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 182 G C 0.549 175.409 174.900 -0.066 0.000 1.166 182 G CA 0.718 45.773 45.100 -0.075 0.000 0.971 182 G HN 0.703 nan 8.290 nan 0.000 0.542 183 E N 1.727 121.903 120.200 -0.041 0.000 2.444 183 E HA 0.406 4.756 4.350 -0.000 0.000 0.191 183 E C 1.292 178.171 176.600 0.465 0.000 1.041 183 E CA 0.169 56.565 56.400 -0.007 0.000 0.883 183 E CB 0.132 29.779 29.700 -0.089 0.000 1.024 183 E HN 0.854 nan 8.360 nan 0.000 0.470 184 G N 1.554 110.539 108.800 0.308 0.000 2.559 184 G HA2 0.308 4.268 3.960 -0.000 0.000 0.235 184 G HA3 0.308 4.268 3.960 -0.000 0.000 0.235 184 G C -0.404 174.684 174.900 0.314 0.000 1.266 184 G CA -0.256 45.061 45.100 0.362 0.000 0.847 184 G HN 0.116 nan 8.290 nan 0.000 0.583 185 L N 0.821 122.208 121.223 0.274 0.000 2.381 185 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 185 L C -0.210 176.735 176.870 0.125 0.000 0.997 185 L CA -0.855 54.020 54.840 0.057 0.000 0.818 185 L CB 2.301 44.332 42.059 -0.048 0.000 1.310 185 L HN 0.354 nan 8.230 nan 0.000 0.416 186 I N 2.228 122.808 120.570 0.015 0.000 2.396 186 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 186 I C -0.043 176.033 176.117 -0.068 0.000 0.999 186 I CA -0.621 60.684 61.300 0.008 0.000 1.310 186 I CB 1.797 39.728 38.000 -0.115 0.000 1.404 186 I HN 0.193 nan 8.210 nan 0.000 0.496 187 V N 8.207 128.049 119.914 -0.120 0.000 2.555 187 V HA 0.144 4.264 4.120 -0.000 0.000 0.286 187 V C -2.032 173.989 176.094 -0.121 0.000 1.044 187 V CA -1.509 60.661 62.300 -0.216 0.000 1.026 187 V CB 0.486 31.996 31.823 -0.522 0.000 0.981 187 V HN 0.608 nan 8.190 nan 0.000 0.480 188 P HA 0.081 nan 4.420 nan 0.000 0.261 188 P C -2.313 174.997 177.300 0.017 0.000 1.183 188 P CA -0.619 62.465 63.100 -0.028 0.000 0.761 188 P CB -0.249 31.443 31.700 -0.013 0.000 0.785 189 P HA 0.080 nan 4.420 nan 0.000 0.266 189 P C -2.483 174.938 177.300 0.202 0.000 1.193 189 P CA -1.012 62.175 63.100 0.145 0.000 0.770 189 P CB -0.653 31.140 31.700 0.155 0.000 0.836 190 P HA 0.065 nan 4.420 nan 0.000 0.269 190 P C 0.701 178.167 177.300 0.277 0.000 1.209 190 P CA 0.278 63.541 63.100 0.272 0.000 0.776 190 P CB 0.064 31.977 31.700 0.354 0.000 0.876 191 T N -3.208 111.437 114.554 0.153 0.000 3.132 191 T HA 0.270 4.620 4.350 -0.000 0.000 0.274 191 T C 0.233 174.965 174.700 0.052 0.000 1.011 191 T CA -0.167 62.002 62.100 0.115 0.000 0.899 191 T CB -0.598 68.317 68.868 0.078 0.000 1.089 191 T HN 0.538 nan 8.240 nan 0.000 0.543 192 T N -2.019 112.543 114.554 0.013 0.000 2.868 192 T HA 0.489 4.839 4.350 -0.000 0.000 0.306 192 T C 0.445 175.075 174.700 -0.117 0.000 1.224 192 T CA -0.813 61.263 62.100 -0.040 0.000 1.012 192 T CB 2.251 71.106 68.868 -0.021 0.000 1.221 192 T HN -0.043 nan 8.240 nan 0.000 0.499 193 E N 0.476 120.590 120.200 -0.144 0.000 2.085 193 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 193 E C 1.135 177.646 176.600 -0.148 0.000 0.994 193 E CA 1.499 57.776 56.400 -0.205 0.000 0.801 193 E CB -0.056 29.550 29.700 -0.158 0.000 0.743 193 E HN 0.626 nan 8.360 nan 0.000 0.453 194 D N 0.362 120.712 120.400 -0.083 0.000 2.144 194 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 194 D C 1.887 178.169 176.300 -0.030 0.000 0.984 194 D CA 0.916 54.886 54.000 -0.051 0.000 0.834 194 D CB -0.183 40.600 40.800 -0.029 0.000 0.955 194 D HN 0.170 nan 8.370 nan 0.000 0.465 195 Q N -0.002 119.788 119.800 -0.017 0.000 2.167 195 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 195 Q C 1.976 178.001 176.000 0.043 0.000 0.970 195 Q CA 1.233 57.051 55.803 0.025 0.000 0.855 195 Q CB 0.036 28.801 28.738 0.045 0.000 0.911 195 Q HN 0.197 nan 8.270 nan 0.000 0.438 196 A N 1.106 123.909 122.820 -0.027 0.000 1.877 196 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 196 A C 2.063 179.657 177.584 0.017 0.000 1.186 196 A CA 1.625 53.655 52.037 -0.012 0.000 0.620 196 A CB -0.607 18.102 19.000 -0.486 0.000 0.822 196 A HN 0.395 nan 8.150 nan 0.000 0.443 197 R N -0.384 120.083 120.500 -0.055 0.000 2.096 197 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 197 R C 2.197 178.512 176.300 0.024 0.000 1.127 197 R CA 1.508 57.597 56.100 -0.018 0.000 0.968 197 R CB -0.411 29.861 30.300 -0.046 0.000 0.861 197 R HN 0.425 nan 8.270 nan 0.000 0.440 198 A N 1.199 124.036 122.820 0.028 0.000 1.969 198 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 198 A C 1.204 178.828 177.584 0.066 0.000 1.169 198 A CA 0.539 52.599 52.037 0.038 0.000 0.635 198 A CB -0.364 18.657 19.000 0.036 0.000 0.810 198 A HN 0.179 nan 8.150 nan 0.000 0.445 202 S N 0.839 116.528 115.700 -0.017 0.000 2.399 202 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 202 S C 1.925 176.460 174.600 -0.109 0.000 1.022 202 S CA 1.349 59.513 58.200 -0.060 0.000 0.983 202 S CB -0.445 62.717 63.200 -0.063 0.000 0.803 202 S HN 0.507 nan 8.310 nan 0.000 0.480 203 G N 0.747 109.493 108.800 -0.089 0.000 2.212 203 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 203 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 203 G C 0.609 175.383 174.900 -0.210 0.000 1.002 203 G CA 0.844 45.879 45.100 -0.109 0.000 0.729 203 G HN 0.583 nan 8.290 nan 0.000 0.517 204 Q N -1.192 118.381 119.800 -0.380 0.000 2.369 204 Q HA 0.258 4.598 4.340 -0.000 0.000 0.206 204 Q C 0.523 176.105 176.000 -0.696 0.000 0.963 204 Q CA 0.971 56.404 55.803 -0.617 0.000 0.894 204 Q CB 0.009 28.215 28.738 -0.888 0.000 0.965 204 Q HN 0.769 nan 8.270 nan 0.000 0.475 205 Y N -1.284 118.947 120.300 -0.115 0.000 2.602 205 Y HA 0.505 5.055 4.550 -0.000 0.000 0.342 205 Y C 0.073 175.778 175.900 -0.325 0.000 1.029 205 Y CA -1.558 56.419 58.100 -0.206 0.000 1.080 205 Y CB 1.181 39.546 38.460 -0.157 0.000 1.284 205 Y HN -0.334 nan 8.280 nan 0.000 0.485 206 R N 0.601 120.851 120.500 -0.416 0.000 2.615 206 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 206 R C -0.712 175.193 176.300 -0.658 0.000 1.081 206 R CA -0.161 55.523 56.100 -0.694 0.000 1.154 206 R CB 1.059 30.593 30.300 -1.276 0.000 1.063 206 R HN 0.617 nan 8.270 nan 0.000 0.519 207 S N 0.956 116.408 115.700 -0.413 0.000 2.542 207 S HA 0.309 4.779 4.470 -0.000 0.000 0.276 207 S C -0.779 173.769 174.600 -0.088 0.000 1.148 207 S CA -0.627 57.494 58.200 -0.132 0.000 0.886 207 S CB 1.210 64.367 63.200 -0.071 0.000 1.109 207 S HN 0.386 nan 8.310 nan 0.000 0.458 208 L N 2.637 123.778 121.223 -0.136 0.000 2.537 208 L HA 0.611 4.951 4.340 -0.000 0.000 0.224 208 L C 0.338 177.009 176.870 -0.331 0.000 1.065 208 L CA 1.036 55.708 54.840 -0.280 0.000 0.860 208 L CB 0.132 41.823 42.059 -0.614 0.000 1.086 208 L HN 0.766 nan 8.230 nan 0.000 0.482 209 D N -3.143 117.003 120.400 -0.423 0.000 2.738 209 D HA 0.051 4.691 4.640 -0.000 0.000 0.308 209 D C 0.351 176.407 176.300 -0.406 0.000 1.311 209 D CA -0.368 53.343 54.000 -0.481 0.000 0.799 209 D CB 0.176 40.444 40.800 -0.886 0.000 1.332 209 D HN -0.024 nan 8.370 nan 0.000 0.441 210 W N 0.978 122.226 121.300 -0.087 0.000 2.425 210 W HA 0.004 4.664 4.660 -0.000 0.000 0.277 210 W C 1.122 177.723 176.519 0.137 0.000 1.231 210 W CA 0.475 57.855 57.345 0.059 0.000 1.248 210 W CB -0.817 28.725 29.460 0.136 0.000 1.117 210 W HN 0.512 nan 8.180 nan 0.000 0.568 211 W N -1.357 119.488 121.300 -0.757 0.000 3.290 211 W HA 0.320 4.980 4.660 -0.000 0.000 0.287 211 W C -0.455 175.944 176.519 -0.200 0.000 1.288 211 W CA -0.773 56.234 57.345 -0.562 0.000 1.725 211 W CB -1.587 27.211 29.460 -1.104 0.000 1.103 211 W HN -0.155 nan 8.180 nan 0.000 0.670 212 F N 2.231 121.838 119.950 -0.571 0.000 2.550 212 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 212 F C -0.687 175.046 175.800 -0.112 0.000 1.219 212 F CA -0.339 57.420 58.000 -0.402 0.000 1.203 212 F CB 0.134 38.631 39.000 -0.838 0.000 1.436 212 F HN -0.307 nan 8.300 nan 0.000 0.541 213 C N 2.279 121.732 119.300 0.256 0.000 2.529 213 C HA 0.749 5.209 4.460 -0.000 0.000 0.329 213 C C -0.869 174.284 174.990 0.272 0.000 1.194 213 C CA -0.621 58.512 59.018 0.193 0.000 1.779 213 C CB 0.844 28.584 27.740 0.000 0.000 2.322 213 C HN 0.933 nan 8.230 nan 0.000 0.500 214 W N 0.985 122.316 121.300 0.052 0.000 3.005 214 W HA 0.757 5.417 4.660 -0.000 0.000 0.343 214 W C -1.720 174.857 176.519 0.097 0.000 1.243 214 W CA -0.457 56.902 57.345 0.023 0.000 1.186 214 W CB 0.478 30.008 29.460 0.116 0.000 1.453 214 W HN 0.377 nan 8.180 nan 0.000 0.575 215 D N -0.266 120.232 120.400 0.164 0.000 2.533 215 D HA 0.592 5.232 4.640 -0.000 0.000 0.247 215 D C -0.719 175.758 176.300 0.295 0.000 1.056 215 D CA -0.519 53.577 54.000 0.161 0.000 1.054 215 D CB 2.333 43.222 40.800 0.150 0.000 1.400 215 D HN 0.448 nan 8.370 nan 0.000 0.533 216 T N -1.440 113.237 114.554 0.206 0.000 3.504 216 T HA 0.361 4.710 4.350 -0.000 0.000 0.286 216 T C -2.021 172.771 174.700 0.153 0.000 1.530 216 T CA -0.913 61.320 62.100 0.221 0.000 1.652 216 T CB 1.015 70.006 68.868 0.204 0.000 0.895 216 T HN 0.168 nan 8.240 nan 0.000 0.674 217 P HA 0.354 nan 4.420 nan 0.000 0.251 217 P C 0.549 177.906 177.300 0.095 0.000 1.223 217 P CA -0.131 63.028 63.100 0.099 0.000 0.796 217 P CB 0.135 31.885 31.700 0.083 0.000 1.068 218 A N 1.117 124.019 122.820 0.136 0.000 2.371 218 A HA 0.458 4.778 4.320 -0.000 0.000 0.257 218 A C 0.795 178.448 177.584 0.115 0.000 1.089 218 A CA -0.195 51.926 52.037 0.141 0.000 0.794 218 A CB 0.162 19.326 19.000 0.272 0.000 1.029 218 A HN 0.305 nan 8.150 nan 0.000 0.488 219 S N 1.903 117.652 115.700 0.082 0.000 2.614 219 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 219 S C 1.084 175.711 174.600 0.045 0.000 1.303 219 S CA -0.521 57.710 58.200 0.053 0.000 1.000 219 S CB 0.640 63.860 63.200 0.033 0.000 0.935 219 S HN 0.662 nan 8.310 nan 0.000 0.551 220 R N 0.782 121.294 120.500 0.021 0.000 2.096 220 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 220 R C 1.388 177.674 176.300 -0.024 0.000 1.127 220 R CA 1.607 57.704 56.100 -0.005 0.000 0.968 220 R CB -0.931 29.360 30.300 -0.015 0.000 0.861 220 R HN 0.718 nan 8.270 nan 0.000 0.440 221 D N 0.822 121.211 120.400 -0.019 0.000 2.123 221 D HA -0.141 4.498 4.640 -0.000 0.000 0.196 221 D C 1.441 177.716 176.300 -0.040 0.000 0.992 221 D CA 1.165 55.144 54.000 -0.035 0.000 0.833 221 D CB -0.207 40.577 40.800 -0.026 0.000 0.954 221 D HN 0.157 nan 8.370 nan 0.000 0.455 222 D N 0.010 120.411 120.400 0.002 0.000 2.097 222 D HA -0.085 4.554 4.640 -0.000 0.000 0.197 222 D C 2.352 178.671 176.300 0.032 0.000 0.984 222 D CA 0.395 54.417 54.000 0.036 0.000 0.826 222 D CB -0.266 40.596 40.800 0.103 0.000 0.973 222 D HN 0.042 nan 8.370 nan 0.000 0.460 223 V N 1.308 121.237 119.914 0.025 0.000 2.287 223 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 223 V C 2.301 178.253 176.094 -0.237 0.000 1.053 223 V CA 1.758 63.980 62.300 -0.129 0.000 1.027 223 V CB -0.427 31.328 31.823 -0.114 0.000 0.646 223 V HN 0.202 nan 8.190 nan 0.000 0.447 224 E N -0.328 119.771 120.200 -0.170 0.000 2.072 224 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 224 E C 2.279 178.722 176.600 -0.261 0.000 0.985 224 E CA 1.300 57.584 56.400 -0.194 0.000 0.801 224 E CB -0.153 29.465 29.700 -0.136 0.000 0.750 224 E HN 0.708 nan 8.360 nan 0.000 0.452 225 E N 0.686 120.729 120.200 -0.263 0.000 2.118 225 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 225 E C 1.942 178.054 176.600 -0.814 0.000 0.992 225 E CA 1.109 57.251 56.400 -0.431 0.000 0.804 225 E CB -0.043 29.475 29.700 -0.302 0.000 0.741 225 E HN 0.232 nan 8.360 nan 0.000 0.458 226 A N 1.128 123.629 122.820 -0.531 0.000 1.897 226 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 226 A C 2.209 179.547 177.584 -0.409 0.000 1.181 226 A CA 1.305 53.065 52.037 -0.461 0.000 0.620 226 A CB -0.447 18.474 19.000 -0.132 0.000 0.821 226 A HN 0.201 nan 8.150 nan 0.000 0.443 227 R N -0.686 119.586 120.500 -0.379 0.000 2.115 227 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 227 R C 2.340 178.499 176.300 -0.236 0.000 1.111 227 R CA 1.201 57.130 56.100 -0.286 0.000 0.976 227 R CB -0.182 29.952 30.300 -0.277 0.000 0.870 227 R HN 0.491 nan 8.270 nan 0.000 0.445 228 R N -0.880 119.437 120.500 -0.305 0.000 2.081 228 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 228 R C 1.987 178.194 176.300 -0.156 0.000 1.131 228 R CA 1.899 57.857 56.100 -0.235 0.000 0.960 228 R CB -0.274 29.863 30.300 -0.272 0.000 0.856 228 R HN 0.380 nan 8.270 nan 0.000 0.436 229 Y N 0.417 120.648 120.300 -0.115 0.000 2.165 229 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 229 Y C 2.236 178.074 175.900 -0.104 0.000 1.155 229 Y CA 0.649 58.675 58.100 -0.123 0.000 1.164 229 Y CB -0.197 38.182 38.460 -0.136 0.000 0.978 229 Y HN 0.038 nan 8.280 nan 0.000 0.513 230 L N -0.273 120.984 121.223 0.057 0.000 2.093 230 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 230 L C 2.513 179.369 176.870 -0.023 0.000 1.085 230 L CA 1.233 56.075 54.840 0.002 0.000 0.755 230 L CB -0.532 41.508 42.059 -0.033 0.000 0.904 230 L HN 0.205 nan 8.230 nan 0.000 0.435 231 R N -0.123 120.350 120.500 -0.045 0.000 2.073 231 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 231 R C 2.426 178.709 176.300 -0.029 0.000 1.134 231 R CA 1.505 57.577 56.100 -0.046 0.000 0.952 231 R CB -0.369 29.893 30.300 -0.063 0.000 0.850 231 R HN 0.278 nan 8.270 nan 0.000 0.433 232 R N 0.819 121.308 120.500 -0.019 0.000 2.081 232 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 232 R C 2.197 178.488 176.300 -0.015 0.000 1.131 232 R CA 1.572 57.665 56.100 -0.011 0.000 0.960 232 R CB -0.283 30.020 30.300 0.004 0.000 0.856 232 R HN 0.230 nan 8.270 nan 0.000 0.436 233 A N 0.595 123.406 122.820 -0.015 0.000 1.908 233 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 233 A C 2.316 179.889 177.584 -0.018 0.000 1.181 233 A CA 1.839 53.862 52.037 -0.024 0.000 0.627 233 A CB -0.778 18.207 19.000 -0.024 0.000 0.818 233 A HN 0.562 nan 8.150 nan 0.000 0.445 234 A N -0.796 122.014 122.820 -0.017 0.000 2.067 234 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 234 A C 1.128 178.705 177.584 -0.012 0.000 1.156 234 A CA 0.674 52.702 52.037 -0.015 0.000 0.683 234 A CB -0.235 18.753 19.000 -0.020 0.000 0.808 234 A HN 0.609 nan 8.150 nan 0.000 0.455 235 E N 0.888 121.080 120.200 -0.013 0.000 2.290 235 E HA 0.206 4.556 4.350 -0.000 0.000 0.277 235 E C -0.217 176.381 176.600 -0.004 0.000 1.035 235 E CA -0.407 55.987 56.400 -0.010 0.000 0.873 235 E CB 0.376 30.069 29.700 -0.013 0.000 1.029 235 E HN 0.295 nan 8.360 nan 0.000 0.419 236 K N 5.712 126.113 120.400 0.001 0.000 2.368 236 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 236 K C -2.108 174.499 176.600 0.011 0.000 1.035 236 K CA -1.555 54.737 56.287 0.009 0.000 0.973 236 K CB 0.541 33.048 32.500 0.013 0.000 0.957 236 K HN 0.331 nan 8.250 nan 0.000 0.474 237 P HA 0.023 nan 4.420 nan 0.000 0.271 237 P C -0.361 176.952 177.300 0.020 0.000 1.216 237 P CA -0.098 63.012 63.100 0.017 0.000 0.776 237 P CB 1.360 33.074 31.700 0.024 0.000 0.881 238 A N 3.191 126.018 122.820 0.012 0.000 1.969 238 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 238 A C 1.022 178.613 177.584 0.011 0.000 1.169 238 A CA 1.345 53.388 52.037 0.010 0.000 0.635 238 A CB -0.366 18.635 19.000 0.002 0.000 0.810 238 A HN 0.586 nan 8.150 nan 0.000 0.445 239 K N -0.159 120.246 120.400 0.009 0.000 2.468 239 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 239 K C -1.571 175.035 176.600 0.010 0.000 0.932 239 K CA -0.634 55.651 56.287 -0.003 0.000 0.794 239 K CB 1.204 33.691 32.500 -0.022 0.000 1.241 239 K HN 0.228 nan 8.250 nan 0.000 0.428 240 L N 5.624 126.858 121.223 0.017 0.000 2.325 240 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 240 L C 1.490 178.360 176.870 0.000 0.000 1.054 240 L CA -0.632 54.256 54.840 0.080 0.000 0.804 240 L CB 1.201 43.431 42.059 0.285 0.000 1.200 240 L HN 0.721 nan 8.230 nan 0.000 0.436 241 L N 1.768 123.023 121.223 0.054 0.000 2.191 241 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 241 L C 2.244 179.118 176.870 0.006 0.000 1.103 241 L CA 1.367 56.219 54.840 0.020 0.000 0.769 241 L CB -0.531 41.564 42.059 0.060 0.000 0.908 241 L HN 0.740 nan 8.230 nan 0.000 0.438 242 Y N -0.108 120.217 120.300 0.042 0.000 2.352 242 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 242 Y C 2.091 178.012 175.900 0.034 0.000 1.136 242 Y CA 0.758 58.889 58.100 0.051 0.000 1.227 242 Y CB -0.595 37.903 38.460 0.063 0.000 0.991 242 Y HN 0.123 nan 8.280 nan 0.000 0.545 243 E N 0.386 119.913 120.200 -1.123 0.000 2.023 243 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 243 E C 1.927 178.297 176.600 -0.384 0.000 1.003 243 E CA 1.468 57.310 56.400 -0.930 0.000 0.809 243 E CB -0.149 29.201 29.700 -0.584 0.000 0.755 243 E HN 0.311 nan 8.360 nan 0.000 0.449 244 E N 0.459 120.512 120.200 -0.244 0.000 2.502 244 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 244 E C -0.104 176.430 176.600 -0.110 0.000 1.062 244 E CA 0.046 56.360 56.400 -0.142 0.000 0.867 244 E CB -0.006 29.631 29.700 -0.104 0.000 0.888 244 E HN 0.213 nan 8.360 nan 0.000 0.510 245 A N 0.000 122.756 122.820 -0.106 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 245 A CB 0.000 19.010 19.000 0.017 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486