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 2e98_1_A DATA FIRST_RESID 15 DATA SEQUENCE AHGCRHVAII MDGNGRWAKK QGKIRAFGHK AGAKSVRRAV SFAANNGIEA DATA SEQUENCE LTLYAFSSEN WNRPAQEVSA LMELFVWALD SEVKSLHRHN VRLRIIGDTS DATA SEQUENCE RFNSRLQERI RKSEALTAGN TGLTLNIAAN YGGRWDIVQG VRQLAEKVQQ DATA SEQUENCE GNLQPDQIDE EMLNQHVCMH ELAPVDLVIR TGGEHRISNF LLWQIAYAEL DATA SEQUENCE YFTDVLWPDF DEQDFEGALN AFANRE 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.553 177.584 -0.052 0.000 1.274 15 A CA 0.000 51.967 52.037 -0.116 0.000 0.836 15 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 16 H N -0.966 118.156 119.070 0.087 0.000 2.462 16 H HA 0.391 4.947 4.556 -0.000 0.000 0.292 16 H C 1.568 177.059 175.328 0.273 0.000 1.049 16 H CA 1.338 57.490 56.048 0.174 0.000 1.334 16 H CB -0.464 29.388 29.762 0.149 0.000 1.404 16 H HN 1.367 nan 8.280 nan 0.000 0.544 17 G N -0.343 108.488 108.800 0.053 0.000 2.168 17 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 17 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 17 G C 0.127 175.258 174.900 0.385 0.000 0.997 17 G CA 0.246 45.469 45.100 0.204 0.000 0.708 17 G HN 0.764 nan 8.290 nan 0.000 0.520 18 C N 0.667 120.269 119.300 0.503 0.000 2.246 18 C HA 0.664 5.124 4.460 -0.000 0.000 0.329 18 C C 1.874 176.932 174.990 0.113 0.000 1.221 18 C CA -0.526 58.521 59.018 0.049 0.000 1.697 18 C CB -0.121 27.439 27.740 -0.299 0.000 2.312 18 C HN 0.558 nan 8.230 nan 0.000 0.509 19 R N 1.590 122.131 120.500 0.069 0.000 2.189 19 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 19 R C 0.488 176.859 176.300 0.119 0.000 1.012 19 R CA 0.532 56.689 56.100 0.095 0.000 1.015 19 R CB 0.113 30.468 30.300 0.091 0.000 0.938 19 R HN 0.837 nan 8.270 nan 0.000 0.472 20 H N 0.086 119.138 119.070 -0.030 0.000 2.934 20 H HA 0.345 4.901 4.556 -0.000 0.000 0.340 20 H C -1.647 173.658 175.328 -0.038 0.000 1.008 20 H CA -0.827 55.213 56.048 -0.013 0.000 1.317 20 H CB 1.476 31.238 29.762 -0.000 0.000 1.670 20 H HN -0.197 nan 8.280 nan 0.000 0.516 21 V N 3.695 123.780 119.914 0.285 0.000 2.513 21 V HA 0.694 4.814 4.120 -0.000 0.000 0.299 21 V C -0.150 176.053 176.094 0.182 0.000 1.035 21 V CA -0.487 61.894 62.300 0.135 0.000 0.889 21 V CB 1.372 33.324 31.823 0.214 0.000 0.988 21 V HN 0.865 nan 8.190 nan 0.000 0.440 22 A N 5.678 128.530 122.820 0.053 0.000 2.355 22 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 22 A C -0.916 176.704 177.584 0.060 0.000 1.094 22 A CA -0.532 51.583 52.037 0.129 0.000 0.764 22 A CB 0.927 20.012 19.000 0.142 0.000 1.230 22 A HN 0.745 nan 8.150 nan 0.000 0.448 23 I N 2.603 123.163 120.570 -0.016 0.000 2.466 23 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 23 I C -0.825 175.094 176.117 -0.330 0.000 1.026 23 I CA -0.362 60.809 61.300 -0.214 0.000 1.078 23 I CB 2.020 39.803 38.000 -0.363 0.000 1.249 23 I HN 0.514 nan 8.210 nan 0.000 0.429 24 I N 6.577 126.970 120.570 -0.294 0.000 2.291 24 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 24 I C -0.010 175.896 176.117 -0.351 0.000 1.050 24 I CA -0.173 60.957 61.300 -0.283 0.000 1.245 24 I CB 0.605 38.544 38.000 -0.102 0.000 1.405 24 I HN 0.419 nan 8.210 nan 0.000 0.478 25 M N 5.675 124.941 119.600 -0.557 0.000 2.211 25 M HA 0.330 4.810 4.480 -0.000 0.000 0.356 25 M C -0.600 175.507 176.300 -0.323 0.000 1.216 25 M CA 0.302 55.138 55.300 -0.773 0.000 1.134 25 M CB 0.812 32.490 32.600 -1.536 0.000 1.564 25 M HN 0.407 nan 8.290 nan 0.000 0.463 26 D N 0.569 120.919 120.400 -0.083 0.000 2.663 26 D HA 0.547 5.187 4.640 -0.000 0.000 0.233 26 D C 0.113 176.521 176.300 0.181 0.000 1.240 26 D CA 0.701 54.752 54.000 0.086 0.000 0.774 26 D CB 1.746 42.603 40.800 0.094 0.000 1.443 26 D HN 0.706 nan 8.370 nan 0.000 0.441 27 G N 2.075 110.993 108.800 0.197 0.000 2.192 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 27 G C 0.937 175.983 174.900 0.242 0.000 0.999 27 G CA 0.325 45.554 45.100 0.216 0.000 0.659 27 G HN 0.462 nan 8.290 nan 0.000 0.503 28 N N 1.049 119.880 118.700 0.218 0.000 2.084 28 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 28 N C 2.380 178.025 175.510 0.225 0.000 1.030 28 N CA 1.835 55.006 53.050 0.202 0.000 0.849 28 N CB -0.504 38.088 38.487 0.174 0.000 1.012 28 N HN 0.516 nan 8.380 nan 0.000 0.423 29 G N 1.411 110.303 108.800 0.153 0.000 2.418 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 29 G C 1.665 176.661 174.900 0.159 0.000 1.158 29 G CA 0.685 45.853 45.100 0.113 0.000 0.771 29 G HN 0.303 nan 8.290 nan 0.000 0.545 30 R N -0.955 119.652 120.500 0.177 0.000 2.096 30 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 30 R C 2.211 178.632 176.300 0.202 0.000 1.127 30 R CA 1.442 57.638 56.100 0.160 0.000 0.968 30 R CB -0.491 29.899 30.300 0.149 0.000 0.861 30 R HN 0.488 nan 8.270 nan 0.000 0.440 31 W N 0.783 122.126 121.300 0.071 0.000 2.355 31 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 31 W C 2.028 178.604 176.519 0.095 0.000 1.206 31 W CA 2.247 59.637 57.345 0.074 0.000 1.284 31 W CB -0.410 29.090 29.460 0.067 0.000 1.145 31 W HN 0.222 nan 8.180 nan 0.000 0.502 32 A N 0.415 123.446 122.820 0.353 0.000 1.877 32 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 32 A C 2.058 179.648 177.584 0.010 0.000 1.186 32 A CA 1.985 54.142 52.037 0.200 0.000 0.620 32 A CB -1.082 18.109 19.000 0.318 0.000 0.822 32 A HN 0.354 nan 8.150 nan 0.000 0.443 33 K N 0.035 120.461 120.400 0.042 0.000 2.059 33 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 33 K C 1.978 178.548 176.600 -0.049 0.000 1.050 33 K CA 2.047 58.337 56.287 0.004 0.000 0.927 33 K CB -0.206 32.313 32.500 0.032 0.000 0.714 33 K HN 0.487 nan 8.250 nan 0.000 0.447 34 K N 0.005 120.359 120.400 -0.076 0.000 2.209 34 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 34 K C 1.995 178.489 176.600 -0.176 0.000 1.048 34 K CA 1.135 57.353 56.287 -0.115 0.000 0.940 34 K CB 0.060 32.487 32.500 -0.122 0.000 0.729 34 K HN 0.269 nan 8.250 nan 0.000 0.451 35 Q N -0.495 119.148 119.800 -0.261 0.000 2.451 35 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 35 Q C 0.916 176.802 176.000 -0.190 0.000 0.947 35 Q CA 0.840 56.479 55.803 -0.273 0.000 0.937 35 Q CB 0.852 29.358 28.738 -0.387 0.000 1.025 35 Q HN 0.533 nan 8.270 nan 0.000 0.511 36 G N 1.707 110.424 108.800 -0.139 0.000 2.160 36 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 36 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 36 G C -0.076 174.747 174.900 -0.128 0.000 1.022 36 G CA 0.139 45.173 45.100 -0.111 0.000 0.741 36 G HN 0.125 nan 8.290 nan 0.000 0.508 37 K N 0.012 120.337 120.400 -0.124 0.000 2.267 37 K HA 0.647 4.967 4.320 -0.000 0.000 0.246 37 K C 1.161 177.760 176.600 -0.002 0.000 0.954 37 K CA -0.869 55.341 56.287 -0.127 0.000 0.824 37 K CB 2.138 34.502 32.500 -0.227 0.000 1.167 37 K HN 0.485 nan 8.250 nan 0.000 0.431 38 I N -1.602 118.977 120.570 0.015 0.000 3.004 38 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 38 I C 1.486 177.658 176.117 0.093 0.000 1.144 38 I CA -0.458 60.871 61.300 0.048 0.000 1.353 38 I CB 0.612 38.636 38.000 0.039 0.000 1.417 38 I HN 0.525 nan 8.210 nan 0.000 0.602 39 R N 2.572 123.094 120.500 0.037 0.000 2.119 39 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 39 R C 2.180 178.385 176.300 -0.159 0.000 1.146 39 R CA 2.108 58.169 56.100 -0.065 0.000 0.962 39 R CB -0.642 29.601 30.300 -0.096 0.000 0.863 39 R HN 0.945 nan 8.270 nan 0.000 0.442 40 A N 0.167 122.996 122.820 0.016 0.000 1.978 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 40 A C 1.889 179.592 177.584 0.199 0.000 1.170 40 A CA 1.273 53.389 52.037 0.133 0.000 0.636 40 A CB -0.633 18.476 19.000 0.182 0.000 0.810 40 A HN 0.453 nan 8.150 nan 0.000 0.448 41 F N 1.002 120.994 119.950 0.070 0.000 2.325 41 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 41 F C 2.174 178.104 175.800 0.218 0.000 1.090 41 F CA 1.040 59.127 58.000 0.144 0.000 1.392 41 F CB -0.557 38.528 39.000 0.142 0.000 1.053 41 F HN 0.183 nan 8.300 nan 0.000 0.521 42 G N -1.024 107.902 108.800 0.210 0.000 2.402 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 42 G C 1.352 176.251 174.900 -0.001 0.000 1.162 42 G CA 0.980 46.167 45.100 0.145 0.000 0.777 42 G HN 0.534 nan 8.290 nan 0.000 0.539 43 H N -0.219 118.897 119.070 0.077 0.000 2.387 43 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 43 H C 2.521 177.845 175.328 -0.006 0.000 1.090 43 H CA 1.296 57.370 56.048 0.042 0.000 1.332 43 H CB 0.228 30.028 29.762 0.063 0.000 1.386 43 H HN 0.246 nan 8.280 nan 0.000 0.516 44 K N 1.119 121.565 120.400 0.077 0.000 2.026 44 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 44 K C 2.271 178.787 176.600 -0.141 0.000 1.048 44 K CA 1.217 57.495 56.287 -0.015 0.000 0.929 44 K CB -0.346 32.142 32.500 -0.020 0.000 0.713 44 K HN 0.242 nan 8.250 nan 0.000 0.439 45 A N -0.199 122.426 122.820 -0.324 0.000 1.969 45 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 45 A C 2.343 179.706 177.584 -0.368 0.000 1.169 45 A CA 1.749 53.491 52.037 -0.491 0.000 0.635 45 A CB -1.130 17.240 19.000 -1.049 0.000 0.810 45 A HN 0.465 nan 8.150 nan 0.000 0.445 46 G N -0.551 108.137 108.800 -0.186 0.000 2.408 46 G HA2 0.061 4.021 3.960 -0.000 0.000 0.217 46 G HA3 0.061 4.021 3.960 -0.000 0.000 0.217 46 G C 1.682 176.674 174.900 0.153 0.000 1.150 46 G CA 1.209 46.350 45.100 0.070 0.000 0.776 46 G HN 0.734 nan 8.290 nan 0.000 0.542 47 A N 0.885 123.748 122.820 0.072 0.000 1.933 47 A HA -0.014 4.305 4.320 -0.000 0.000 0.218 47 A C 2.191 179.800 177.584 0.043 0.000 1.175 47 A CA 2.078 54.163 52.037 0.079 0.000 0.628 47 A CB -0.395 18.634 19.000 0.049 0.000 0.814 47 A HN 0.420 nan 8.150 nan 0.000 0.444 48 K N -0.477 119.902 120.400 -0.036 0.000 2.097 48 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 48 K C 2.201 178.752 176.600 -0.082 0.000 1.049 48 K CA 1.608 57.855 56.287 -0.066 0.000 0.933 48 K CB -0.228 32.202 32.500 -0.116 0.000 0.717 48 K HN 0.372 nan 8.250 nan 0.000 0.442 49 S N -0.057 115.553 115.700 -0.150 0.000 2.406 49 S HA -0.060 4.409 4.470 -0.000 0.000 0.228 49 S C 1.822 176.437 174.600 0.024 0.000 1.020 49 S CA 0.933 58.961 58.200 -0.287 0.000 0.965 49 S CB -0.081 62.610 63.200 -0.848 0.000 0.798 49 S HN 0.235 nan 8.310 nan 0.000 0.488 50 V N 2.325 122.424 119.914 0.307 0.000 2.295 50 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 50 V C 2.594 178.817 176.094 0.215 0.000 1.049 50 V CA 1.920 64.460 62.300 0.400 0.000 1.024 50 V CB -0.645 31.347 31.823 0.282 0.000 0.648 50 V HN 0.457 nan 8.190 nan 0.000 0.447 51 R N -0.222 120.345 120.500 0.112 0.000 2.091 51 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 51 R C 2.530 178.865 176.300 0.058 0.000 1.136 51 R CA 1.612 57.744 56.100 0.054 0.000 0.959 51 R CB -0.471 29.831 30.300 0.003 0.000 0.856 51 R HN 0.429 nan 8.270 nan 0.000 0.437 52 R N 1.032 121.564 120.500 0.053 0.000 2.092 52 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 52 R C 2.015 178.416 176.300 0.169 0.000 1.119 52 R CA 1.493 57.628 56.100 0.057 0.000 0.970 52 R CB -0.155 30.132 30.300 -0.022 0.000 0.864 52 R HN 0.219 nan 8.270 nan 0.000 0.440 53 A N 0.536 123.507 122.820 0.251 0.000 1.929 53 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 53 A C 2.278 180.137 177.584 0.458 0.000 1.176 53 A CA 1.187 53.518 52.037 0.489 0.000 0.628 53 A CB -0.364 18.982 19.000 0.577 0.000 0.816 53 A HN 0.202 nan 8.150 nan 0.000 0.444 54 V N -0.171 119.916 119.914 0.288 0.000 2.307 54 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 54 V C 2.799 178.972 176.094 0.132 0.000 1.045 54 V CA 2.296 64.714 62.300 0.197 0.000 1.024 54 V CB -0.748 31.148 31.823 0.122 0.000 0.651 54 V HN 0.554 nan 8.190 nan 0.000 0.449 55 S N -0.254 115.505 115.700 0.098 0.000 2.359 55 S HA -0.222 4.247 4.470 -0.000 0.000 0.224 55 S C 1.788 176.423 174.600 0.059 0.000 1.035 55 S CA 2.058 60.282 58.200 0.041 0.000 1.018 55 S CB -0.495 62.715 63.200 0.017 0.000 0.876 55 S HN 0.600 nan 8.310 nan 0.000 0.448 56 F N 2.512 122.445 119.950 -0.027 0.000 2.102 56 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 56 F C 2.353 178.030 175.800 -0.206 0.000 1.105 56 F CA 1.159 59.089 58.000 -0.118 0.000 1.239 56 F CB -0.800 38.117 39.000 -0.138 0.000 0.991 56 F HN 0.173 nan 8.300 nan 0.000 0.474 57 A N 0.585 123.395 122.820 -0.017 0.000 1.892 57 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 57 A C 2.436 179.916 177.584 -0.173 0.000 1.188 57 A CA 2.256 54.205 52.037 -0.146 0.000 0.631 57 A CB -1.694 17.367 19.000 0.101 0.000 0.822 57 A HN 0.561 nan 8.150 nan 0.000 0.447 58 A N 0.172 122.941 122.820 -0.085 0.000 1.883 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 58 A C 1.821 179.331 177.584 -0.124 0.000 1.186 58 A CA 1.822 53.817 52.037 -0.070 0.000 0.624 58 A CB -0.660 18.328 19.000 -0.020 0.000 0.822 58 A HN 0.561 nan 8.150 nan 0.000 0.444 59 N N 0.434 119.027 118.700 -0.178 0.000 2.512 59 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 59 N C 0.428 175.762 175.510 -0.293 0.000 1.073 59 N CA 0.593 53.521 53.050 -0.202 0.000 0.911 59 N CB -0.292 38.081 38.487 -0.190 0.000 0.964 59 N HN 0.496 nan 8.380 nan 0.000 0.447 60 N N 0.062 118.512 118.700 -0.416 0.000 2.273 60 N HA 0.090 4.830 4.740 -0.000 0.000 0.231 60 N C 0.521 175.956 175.510 -0.125 0.000 1.134 60 N CA 0.126 52.940 53.050 -0.393 0.000 0.856 60 N CB 0.876 38.874 38.487 -0.814 0.000 1.068 60 N HN 0.151 nan 8.380 nan 0.000 0.510 61 G N 1.530 110.267 108.800 -0.104 0.000 2.203 61 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 61 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 61 G C 0.224 175.137 174.900 0.022 0.000 1.012 61 G CA 0.015 45.094 45.100 -0.035 0.000 0.749 61 G HN 0.385 nan 8.290 nan 0.000 0.512 62 I N 0.239 120.804 120.570 -0.009 0.000 2.588 62 I HA 0.122 4.292 4.170 -0.000 0.000 0.283 62 I C 1.574 177.695 176.117 0.007 0.000 1.119 62 I CA -0.049 61.264 61.300 0.020 0.000 1.419 62 I CB 0.830 38.808 38.000 -0.037 0.000 1.394 62 I HN 0.267 nan 8.210 nan 0.000 0.562 63 E N 4.394 124.603 120.200 0.015 0.000 2.122 63 E HA 0.108 4.458 4.350 -0.000 0.000 0.190 63 E C 0.221 176.782 176.600 -0.064 0.000 0.977 63 E CA 0.437 56.825 56.400 -0.020 0.000 0.820 63 E CB 0.247 29.936 29.700 -0.019 0.000 0.770 63 E HN 0.706 nan 8.360 nan 0.000 0.462 64 A N 0.950 123.711 122.820 -0.098 0.000 2.449 64 A HA 0.593 4.913 4.320 -0.000 0.000 0.302 64 A C -1.654 175.889 177.584 -0.068 0.000 1.048 64 A CA -0.638 51.261 52.037 -0.230 0.000 0.708 64 A CB 1.428 20.001 19.000 -0.711 0.000 1.274 64 A HN 0.091 nan 8.150 nan 0.000 0.410 65 L N 1.453 122.679 121.223 0.004 0.000 2.376 65 L HA 0.761 5.100 4.340 -0.000 0.000 0.275 65 L C -0.638 176.322 176.870 0.151 0.000 0.987 65 L CA 0.319 55.255 54.840 0.159 0.000 0.828 65 L CB 2.185 44.353 42.059 0.182 0.000 1.249 65 L HN 0.619 nan 8.230 nan 0.000 0.409 66 T N 6.212 120.907 114.554 0.236 0.000 2.807 66 T HA 0.656 5.005 4.350 -0.000 0.000 0.279 66 T C -0.594 174.197 174.700 0.152 0.000 0.993 66 T CA -0.311 61.922 62.100 0.221 0.000 0.970 66 T CB 0.972 70.049 68.868 0.348 0.000 0.950 66 T HN 0.443 nan 8.240 nan 0.000 0.441 67 L N 3.518 124.778 121.223 0.061 0.000 2.341 67 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 67 L C -1.159 175.608 176.870 -0.172 0.000 1.005 67 L CA -1.170 53.612 54.840 -0.097 0.000 0.818 67 L CB 1.660 43.651 42.059 -0.113 0.000 1.259 67 L HN 0.685 nan 8.230 nan 0.000 0.418 68 Y N 2.355 122.318 120.300 -0.562 0.000 2.338 68 Y HA 0.665 5.215 4.550 0.000 0.000 0.333 68 Y C -0.275 175.325 175.900 -0.501 0.000 0.968 68 Y CA -0.826 56.893 58.100 -0.635 0.000 1.123 68 Y CB 1.732 39.377 38.460 -1.359 0.000 1.165 68 Y HN 0.631 nan 8.280 nan 0.000 0.452 69 A N 7.133 129.473 122.820 -0.799 0.000 2.310 69 A HA 0.320 4.640 4.320 -0.000 0.000 0.300 69 A C -1.334 175.783 177.584 -0.779 0.000 1.269 69 A CA -0.339 51.300 52.037 -0.663 0.000 0.909 69 A CB -0.566 18.136 19.000 -0.496 0.000 1.144 69 A HN 0.721 nan 8.150 nan 0.000 0.540 70 F N 3.646 123.228 119.950 -0.612 0.000 2.420 70 F HA 0.462 4.989 4.527 -0.000 0.000 0.352 70 F C 0.611 176.285 175.800 -0.211 0.000 1.108 70 F CA 0.013 57.786 58.000 -0.377 0.000 1.162 70 F CB 1.172 40.112 39.000 -0.098 0.000 1.118 70 F HN 0.389 nan 8.300 nan 0.000 0.510 71 S N 3.954 119.161 115.700 -0.823 0.000 2.422 71 S HA 0.279 4.749 4.470 -0.000 0.000 0.308 71 S C 0.558 174.812 174.600 -0.578 0.000 1.097 71 S CA -0.555 57.344 58.200 -0.501 0.000 1.099 71 S CB 0.928 63.927 63.200 -0.335 0.000 0.976 71 S HN 0.787 nan 8.310 nan 0.000 0.471 72 S N 3.752 119.338 115.700 -0.189 0.000 2.470 72 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 72 S C 1.535 176.159 174.600 0.040 0.000 1.006 72 S CA 0.454 58.666 58.200 0.019 0.000 0.934 72 S CB -0.094 63.212 63.200 0.177 0.000 0.778 72 S HN 0.831 nan 8.310 nan 0.000 0.517 73 E N 2.106 122.320 120.200 0.022 0.000 2.340 73 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 73 E C 1.445 178.072 176.600 0.045 0.000 0.996 73 E CA 0.418 56.855 56.400 0.061 0.000 0.869 73 E CB -0.418 29.323 29.700 0.068 0.000 0.835 73 E HN 0.464 nan 8.360 nan 0.000 0.493 74 N N -0.503 118.188 118.700 -0.015 0.000 2.247 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 74 N C 1.015 176.544 175.510 0.031 0.000 1.009 74 N CA 1.035 54.068 53.050 -0.027 0.000 0.872 74 N CB -0.233 38.200 38.487 -0.090 0.000 0.980 74 N HN 0.300 nan 8.380 nan 0.000 0.436 75 W N 2.161 123.419 121.300 -0.069 0.000 2.374 75 W HA 0.005 4.665 4.660 -0.000 0.000 0.288 75 W C 1.195 177.699 176.519 -0.024 0.000 1.218 75 W CA 0.840 58.162 57.345 -0.039 0.000 1.245 75 W CB -0.151 29.296 29.460 -0.022 0.000 1.126 75 W HN 0.032 nan 8.180 nan 0.000 0.545 76 N N 0.518 119.190 118.700 -0.046 0.000 2.383 76 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 76 N C -0.348 175.063 175.510 -0.164 0.000 1.141 76 N CA 0.427 53.370 53.050 -0.179 0.000 0.851 76 N CB -0.058 38.426 38.487 -0.005 0.000 0.976 76 N HN 0.162 nan 8.380 nan 0.000 0.465 77 R N 1.416 121.830 120.500 -0.143 0.000 2.445 77 R HA 0.365 4.705 4.340 -0.000 0.000 0.308 77 R C -2.296 173.921 176.300 -0.139 0.000 0.961 77 R CA -1.551 54.483 56.100 -0.111 0.000 0.862 77 R CB 1.219 31.478 30.300 -0.068 0.000 1.144 77 R HN -0.001 nan 8.270 nan 0.000 0.447 78 P HA -0.035 nan 4.420 nan 0.000 0.269 78 P C 0.170 177.412 177.300 -0.096 0.000 1.209 78 P CA 0.114 63.144 63.100 -0.117 0.000 0.776 78 P CB 0.900 32.544 31.700 -0.094 0.000 0.876 79 A N 3.312 126.078 122.820 -0.090 0.000 1.986 79 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 79 A C 2.016 179.559 177.584 -0.069 0.000 1.171 79 A CA 1.738 53.731 52.037 -0.072 0.000 0.640 79 A CB -1.000 17.966 19.000 -0.057 0.000 0.811 79 A HN 0.698 nan 8.150 nan 0.000 0.451 80 Q N -0.982 118.778 119.800 -0.067 0.000 2.378 80 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 80 Q C 1.890 177.847 176.000 -0.070 0.000 0.954 80 Q CA 1.043 56.806 55.803 -0.066 0.000 0.901 80 Q CB -0.072 28.631 28.738 -0.058 0.000 0.981 80 Q HN 0.876 nan 8.270 nan 0.000 0.483 81 E N 0.877 121.035 120.200 -0.070 0.000 2.086 81 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 81 E C 1.921 178.477 176.600 -0.073 0.000 0.975 81 E CA 0.663 57.023 56.400 -0.066 0.000 0.813 81 E CB 0.268 29.933 29.700 -0.059 0.000 0.768 81 E HN 0.149 nan 8.360 nan 0.000 0.457 82 V N 1.141 121.008 119.914 -0.079 0.000 2.231 82 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 82 V C 2.438 178.469 176.094 -0.105 0.000 1.054 82 V CA 2.120 64.367 62.300 -0.088 0.000 1.015 82 V CB -0.848 30.924 31.823 -0.084 0.000 0.638 82 V HN 0.261 nan 8.190 nan 0.000 0.444 83 S N 0.220 115.853 115.700 -0.111 0.000 2.368 83 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 83 S C 2.162 176.666 174.600 -0.160 0.000 1.044 83 S CA 1.771 59.882 58.200 -0.148 0.000 1.062 83 S CB -0.677 62.448 63.200 -0.124 0.000 0.931 83 S HN 0.705 nan 8.310 nan 0.000 0.440 84 A N 0.937 123.688 122.820 -0.116 0.000 2.015 84 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 84 A C 2.059 179.595 177.584 -0.081 0.000 1.163 84 A CA 0.915 52.891 52.037 -0.102 0.000 0.646 84 A CB -0.590 18.360 19.000 -0.082 0.000 0.806 84 A HN 0.467 nan 8.150 nan 0.000 0.448 85 L N -1.198 119.979 121.223 -0.076 0.000 2.141 85 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 85 L C 2.625 179.482 176.870 -0.022 0.000 1.094 85 L CA 0.842 55.653 54.840 -0.048 0.000 0.763 85 L CB -0.436 41.582 42.059 -0.069 0.000 0.908 85 L HN 0.346 nan 8.230 nan 0.000 0.437 86 M N -0.455 119.092 119.600 -0.089 0.000 2.229 86 M HA -0.164 4.315 4.480 -0.000 0.000 0.264 86 M C 2.051 178.344 176.300 -0.012 0.000 1.063 86 M CA 1.543 56.792 55.300 -0.086 0.000 1.114 86 M CB -0.781 31.607 32.600 -0.353 0.000 1.387 86 M HN 0.283 nan 8.290 nan 0.000 0.420 87 E N -0.065 120.086 120.200 -0.082 0.000 2.072 87 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 87 E C 2.140 178.802 176.600 0.102 0.000 0.982 87 E CA 0.869 57.256 56.400 -0.022 0.000 0.803 87 E CB -0.138 29.520 29.700 -0.070 0.000 0.755 87 E HN 0.445 nan 8.360 nan 0.000 0.453 88 L N 0.421 121.712 121.223 0.114 0.000 2.093 88 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 88 L C 2.479 179.500 176.870 0.253 0.000 1.085 88 L CA 0.763 55.739 54.840 0.227 0.000 0.755 88 L CB -0.428 41.731 42.059 0.167 0.000 0.904 88 L HN 0.131 nan 8.230 nan 0.000 0.435 89 F N 0.748 120.745 119.950 0.079 0.000 2.069 89 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 89 F C 2.257 178.108 175.800 0.084 0.000 1.113 89 F CA 1.709 59.742 58.000 0.053 0.000 1.214 89 F CB -0.528 38.484 39.000 0.021 0.000 0.978 89 F HN -0.256 nan 8.300 nan 0.000 0.474 90 V N -0.436 119.382 119.914 -0.160 0.000 2.343 90 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 90 V C 2.071 178.093 176.094 -0.121 0.000 1.051 90 V CA 1.961 64.133 62.300 -0.213 0.000 1.036 90 V CB -1.262 30.625 31.823 0.107 0.000 0.654 90 V HN 0.698 nan 8.190 nan 0.000 0.451 91 W N 1.330 122.548 121.300 -0.137 0.000 2.335 91 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 91 W C 2.463 178.908 176.519 -0.123 0.000 1.213 91 W CA 2.153 59.438 57.345 -0.099 0.000 1.274 91 W CB -0.557 28.868 29.460 -0.059 0.000 1.148 91 W HN 0.187 nan 8.180 nan 0.000 0.498 92 A N -0.135 122.492 122.820 -0.322 0.000 2.019 92 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 92 A C 1.808 179.135 177.584 -0.429 0.000 1.164 92 A CA 1.432 53.172 52.037 -0.496 0.000 0.644 92 A CB -1.026 17.832 19.000 -0.238 0.000 0.805 92 A HN 0.320 nan 8.150 nan 0.000 0.449 93 L N -0.375 120.584 121.223 -0.440 0.000 2.737 93 L HA -0.001 4.339 4.340 -0.000 0.000 0.246 93 L C 0.534 177.244 176.870 -0.267 0.000 1.153 93 L CA 1.039 55.643 54.840 -0.393 0.000 0.920 93 L CB -0.258 41.451 42.059 -0.584 0.000 1.090 93 L HN 0.217 nan 8.230 nan 0.000 0.430 94 D N -2.896 117.331 120.400 -0.288 0.000 2.423 94 D HA 0.031 4.670 4.640 -0.000 0.000 0.212 94 D C 2.102 178.283 176.300 -0.197 0.000 1.060 94 D CA 0.802 54.676 54.000 -0.210 0.000 0.872 94 D CB 0.664 41.344 40.800 -0.199 0.000 1.012 94 D HN 0.226 nan 8.370 nan 0.000 0.503 95 S N -0.129 115.416 115.700 -0.258 0.000 2.441 95 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 95 S C 1.580 176.103 174.600 -0.129 0.000 1.043 95 S CA 0.507 58.591 58.200 -0.193 0.000 0.948 95 S CB 0.108 63.161 63.200 -0.245 0.000 0.810 95 S HN -0.013 nan 8.310 nan 0.000 0.504 96 E N 1.442 121.555 120.200 -0.143 0.000 2.106 96 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 96 E C 2.267 178.844 176.600 -0.039 0.000 0.984 96 E CA 1.051 57.402 56.400 -0.081 0.000 0.806 96 E CB -0.700 28.948 29.700 -0.086 0.000 0.750 96 E HN 0.482 nan 8.360 nan 0.000 0.458 97 V N 1.958 121.838 119.914 -0.057 0.000 2.392 97 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 97 V C 2.263 178.376 176.094 0.032 0.000 1.059 97 V CA 1.854 64.144 62.300 -0.016 0.000 1.051 97 V CB -0.604 31.190 31.823 -0.048 0.000 0.658 97 V HN 0.215 nan 8.190 nan 0.000 0.455 98 K N 0.422 120.829 120.400 0.011 0.000 2.063 98 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 98 K C 2.547 179.203 176.600 0.094 0.000 1.048 98 K CA 1.842 58.159 56.287 0.050 0.000 0.928 98 K CB -0.422 32.084 32.500 0.011 0.000 0.713 98 K HN 0.477 nan 8.250 nan 0.000 0.442 99 S N 1.007 116.753 115.700 0.077 0.000 2.368 99 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 99 S C 1.969 176.693 174.600 0.206 0.000 1.029 99 S CA 0.692 58.972 58.200 0.134 0.000 0.988 99 S CB -0.159 63.095 63.200 0.089 0.000 0.838 99 S HN 0.202 nan 8.310 nan 0.000 0.462 100 L N 0.445 121.750 121.223 0.138 0.000 2.046 100 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 100 L C 2.680 179.649 176.870 0.164 0.000 1.077 100 L CA 1.943 56.866 54.840 0.139 0.000 0.747 100 L CB -0.748 41.367 42.059 0.092 0.000 0.896 100 L HN 0.473 nan 8.230 nan 0.000 0.432 101 H N 0.435 119.530 119.070 0.043 0.000 2.353 101 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 101 H C 2.361 177.688 175.328 -0.003 0.000 1.090 101 H CA 1.590 57.648 56.048 0.016 0.000 1.327 101 H CB 0.113 29.875 29.762 -0.001 0.000 1.383 101 H HN 0.068 nan 8.280 nan 0.000 0.508 102 R N -0.873 119.590 120.500 -0.061 0.000 2.120 102 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 102 R C 0.981 177.080 176.300 -0.336 0.000 1.123 102 R CA 1.462 57.431 56.100 -0.219 0.000 0.975 102 R CB -0.197 29.997 30.300 -0.175 0.000 0.866 102 R HN 0.560 nan 8.270 nan 0.000 0.446 103 H N -0.550 118.482 119.070 -0.064 0.000 2.538 103 H HA 0.114 4.670 4.556 -0.000 0.000 0.286 103 H C 0.068 175.362 175.328 -0.057 0.000 1.035 103 H CA -0.111 55.907 56.048 -0.050 0.000 1.169 103 H CB 0.065 29.816 29.762 -0.019 0.000 1.417 103 H HN 0.094 nan 8.280 nan 0.000 0.567 104 N N -0.041 118.628 118.700 -0.052 0.000 2.747 104 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 104 N C -1.230 174.288 175.510 0.014 0.000 1.107 104 N CA 0.436 53.456 53.050 -0.051 0.000 0.707 104 N CB -1.395 37.059 38.487 -0.054 0.000 1.054 104 N HN 0.118 nan 8.380 nan 0.000 0.555 105 V N 0.898 120.845 119.914 0.054 0.000 2.439 105 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 105 V C 0.984 177.119 176.094 0.070 0.000 1.039 105 V CA -0.544 61.793 62.300 0.061 0.000 0.913 105 V CB 1.532 33.401 31.823 0.076 0.000 0.983 105 V HN 0.261 nan 8.190 nan 0.000 0.460 106 R N 4.159 124.687 120.500 0.045 0.000 2.229 106 R HA 0.545 4.885 4.340 -0.000 0.000 0.328 106 R C -1.079 175.241 176.300 0.034 0.000 1.009 106 R CA -0.596 55.529 56.100 0.041 0.000 0.864 106 R CB 0.929 31.240 30.300 0.019 0.000 1.085 106 R HN 0.591 nan 8.270 nan 0.000 0.453 107 L N 4.388 125.634 121.223 0.038 0.000 2.309 107 L HA 0.553 4.892 4.340 -0.000 0.000 0.282 107 L C -0.946 175.942 176.870 0.031 0.000 1.036 107 L CA -0.152 54.710 54.840 0.037 0.000 0.806 107 L CB 1.205 43.287 42.059 0.039 0.000 1.220 107 L HN 0.640 nan 8.230 nan 0.000 0.429 108 R N 5.677 126.200 120.500 0.039 0.000 2.686 108 R HA 0.569 4.908 4.340 -0.000 0.000 0.283 108 R C -1.392 174.950 176.300 0.070 0.000 0.978 108 R CA -0.817 55.308 56.100 0.042 0.000 0.897 108 R CB 2.049 32.364 30.300 0.026 0.000 1.192 108 R HN 0.489 nan 8.270 nan 0.000 0.457 109 I N 4.547 125.164 120.570 0.079 0.000 2.377 109 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 109 I C 0.616 176.796 176.117 0.106 0.000 0.987 109 I CA -0.876 60.490 61.300 0.110 0.000 1.185 109 I CB 1.370 39.439 38.000 0.116 0.000 1.341 109 I HN 0.545 nan 8.210 nan 0.000 0.455 110 I N 2.458 123.104 120.570 0.127 0.000 2.530 110 I HA 1.023 5.193 4.170 -0.000 0.000 0.297 110 I C 0.152 176.429 176.117 0.266 0.000 1.011 110 I CA -0.444 60.979 61.300 0.204 0.000 1.107 110 I CB 2.197 40.300 38.000 0.172 0.000 1.285 110 I HN 0.666 nan 8.210 nan 0.000 0.436 111 G N 3.290 112.282 108.800 0.320 0.000 2.351 111 G HA2 0.004 3.963 3.960 -0.000 0.000 0.353 111 G HA3 0.004 3.963 3.960 -0.000 0.000 0.353 111 G C -1.918 172.625 174.900 -0.595 0.000 1.358 111 G CA -0.819 44.231 45.100 -0.084 0.000 0.995 111 G HN 0.871 nan 8.290 nan 0.000 0.611 112 D N 0.591 120.313 120.400 -1.130 0.000 2.470 112 D HA 0.414 5.054 4.640 -0.000 0.000 0.226 112 D C 1.763 177.773 176.300 -0.483 0.000 1.196 112 D CA 0.498 53.991 54.000 -0.845 0.000 0.979 112 D CB 0.245 40.393 40.800 -1.087 0.000 1.059 112 D HN 0.636 nan 8.370 nan 0.000 0.515 113 T N -1.084 113.172 114.554 -0.497 0.000 3.122 113 T HA -0.028 4.322 4.350 -0.000 0.000 0.250 113 T C 1.763 176.191 174.700 -0.453 0.000 1.067 113 T CA 0.277 61.786 62.100 -0.985 0.000 0.966 113 T CB -0.155 68.162 68.868 -0.918 0.000 1.002 113 T HN 0.184 nan 8.240 nan 0.000 0.542 114 S N 1.913 117.524 115.700 -0.149 0.000 2.442 114 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 114 S C 1.984 176.629 174.600 0.076 0.000 1.007 114 S CA 0.619 58.818 58.200 -0.001 0.000 0.965 114 S CB -0.527 62.708 63.200 0.057 0.000 0.773 114 S HN 0.633 nan 8.310 nan 0.000 0.504 115 R N -0.603 119.992 120.500 0.159 0.000 2.312 115 R HA 0.230 4.570 4.340 -0.000 0.000 0.205 115 R C -0.531 175.961 176.300 0.318 0.000 0.904 115 R CA -0.349 55.876 56.100 0.207 0.000 1.052 115 R CB -0.058 30.342 30.300 0.168 0.000 1.014 115 R HN 0.304 nan 8.270 nan 0.000 0.503 116 F N 2.550 122.506 119.950 0.009 0.000 2.490 116 F HA 0.056 4.583 4.527 -0.000 0.000 0.336 116 F C 0.721 176.532 175.800 0.018 0.000 1.178 116 F CA -1.091 56.919 58.000 0.017 0.000 1.301 116 F CB 0.008 39.027 39.000 0.030 0.000 1.175 116 F HN 0.145 nan 8.300 nan 0.000 0.593 117 N N -0.873 117.935 118.700 0.180 0.000 2.453 117 N HA 0.099 4.839 4.740 -0.000 0.000 0.253 117 N C 0.825 176.404 175.510 0.115 0.000 1.252 117 N CA 0.283 53.398 53.050 0.107 0.000 0.917 117 N CB 0.274 38.794 38.487 0.055 0.000 1.117 117 N HN 0.532 nan 8.380 nan 0.000 0.442 118 S N 0.961 116.708 115.700 0.078 0.000 2.380 118 S HA -0.371 4.098 4.470 -0.000 0.000 0.229 118 S C 1.757 176.395 174.600 0.064 0.000 1.043 118 S CA 1.247 59.486 58.200 0.064 0.000 1.038 118 S CB -0.549 62.678 63.200 0.045 0.000 0.872 118 S HN 0.723 nan 8.310 nan 0.000 0.456 119 R N 0.372 120.909 120.500 0.061 0.000 2.091 119 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 119 R C 2.141 178.488 176.300 0.078 0.000 1.136 119 R CA 1.560 57.695 56.100 0.058 0.000 0.959 119 R CB -0.439 29.891 30.300 0.050 0.000 0.856 119 R HN 0.418 nan 8.270 nan 0.000 0.437 120 L N 1.213 122.503 121.223 0.111 0.000 2.005 120 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 120 L C 2.519 179.469 176.870 0.134 0.000 1.072 120 L CA 1.747 56.681 54.840 0.156 0.000 0.744 120 L CB -0.785 41.433 42.059 0.265 0.000 0.895 120 L HN 0.242 nan 8.230 nan 0.000 0.433 121 Q N -0.821 119.053 119.800 0.123 0.000 2.112 121 Q HA -0.291 4.048 4.340 -0.000 0.000 0.206 121 Q C 2.141 178.165 176.000 0.040 0.000 0.987 121 Q CA 1.881 57.720 55.803 0.060 0.000 0.858 121 Q CB -0.273 28.493 28.738 0.047 0.000 0.905 121 Q HN 0.611 nan 8.270 nan 0.000 0.420 122 E N 1.210 121.437 120.200 0.045 0.000 2.051 122 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 122 E C 2.003 178.616 176.600 0.022 0.000 0.991 122 E CA 0.871 57.288 56.400 0.029 0.000 0.799 122 E CB 0.085 29.802 29.700 0.028 0.000 0.748 122 E HN 0.232 nan 8.360 nan 0.000 0.449 123 R N 0.234 120.753 120.500 0.031 0.000 2.103 123 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 123 R C 2.533 178.835 176.300 0.002 0.000 1.142 123 R CA 1.825 57.934 56.100 0.016 0.000 0.960 123 R CB -0.390 29.927 30.300 0.029 0.000 0.858 123 R HN 0.323 nan 8.270 nan 0.000 0.439 124 I N 0.154 120.734 120.570 0.017 0.000 2.179 124 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 124 I C 2.847 178.964 176.117 0.001 0.000 1.088 124 I CA 1.262 62.568 61.300 0.010 0.000 1.357 124 I CB -0.314 37.698 38.000 0.021 0.000 1.051 124 I HN 0.183 nan 8.210 nan 0.000 0.409 125 R N 1.405 121.907 120.500 0.003 0.000 2.081 125 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 125 R C 2.234 178.528 176.300 -0.010 0.000 1.131 125 R CA 1.392 57.492 56.100 -0.001 0.000 0.960 125 R CB -0.084 30.218 30.300 0.003 0.000 0.856 125 R HN 0.266 nan 8.270 nan 0.000 0.436 126 K N 0.025 120.417 120.400 -0.013 0.000 2.147 126 K HA -0.066 4.253 4.320 -0.000 0.000 0.205 126 K C 2.080 178.654 176.600 -0.045 0.000 1.049 126 K CA 1.541 57.812 56.287 -0.027 0.000 0.936 126 K CB -0.011 32.474 32.500 -0.026 0.000 0.722 126 K HN 0.150 nan 8.250 nan 0.000 0.446 127 S N 1.134 116.810 115.700 -0.040 0.000 2.387 127 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 127 S C 1.686 176.263 174.600 -0.039 0.000 1.026 127 S CA 1.098 59.267 58.200 -0.051 0.000 0.972 127 S CB -0.006 63.168 63.200 -0.044 0.000 0.814 127 S HN 0.364 nan 8.310 nan 0.000 0.477 128 E N 1.330 121.517 120.200 -0.020 0.000 2.107 128 E HA 0.015 4.364 4.350 -0.000 0.000 0.191 128 E C 2.338 178.927 176.600 -0.018 0.000 0.982 128 E CA 0.828 57.222 56.400 -0.009 0.000 0.809 128 E CB -0.208 29.493 29.700 0.002 0.000 0.756 128 E HN 0.478 nan 8.360 nan 0.000 0.459 129 A N 1.590 124.395 122.820 -0.026 0.000 1.877 129 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 129 A C 2.215 179.768 177.584 -0.050 0.000 1.186 129 A CA 1.071 53.091 52.037 -0.029 0.000 0.620 129 A CB -0.607 18.376 19.000 -0.027 0.000 0.822 129 A HN 0.247 nan 8.150 nan 0.000 0.443 130 L N 0.602 121.769 121.223 -0.092 0.000 2.043 130 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 130 L C 2.342 179.108 176.870 -0.173 0.000 1.075 130 L CA 3.029 57.758 54.840 -0.185 0.000 0.752 130 L CB -0.778 41.115 42.059 -0.277 0.000 0.891 130 L HN 0.525 nan 8.230 nan 0.000 0.432 131 T N -4.173 110.339 114.554 -0.069 0.000 3.086 131 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 131 T C 1.726 176.462 174.700 0.060 0.000 1.074 131 T CA 0.280 62.419 62.100 0.065 0.000 0.988 131 T CB -0.291 68.631 68.868 0.089 0.000 0.988 131 T HN 0.321 nan 8.240 nan 0.000 0.530 132 A N 1.685 124.518 122.820 0.022 0.000 1.978 132 A HA 0.226 4.545 4.320 -0.000 0.000 0.220 132 A C 2.417 180.015 177.584 0.022 0.000 1.170 132 A CA 1.410 53.456 52.037 0.016 0.000 0.636 132 A CB -1.272 17.730 19.000 0.003 0.000 0.810 132 A HN 0.620 nan 8.150 nan 0.000 0.448 133 G N -0.720 108.102 108.800 0.036 0.000 2.985 133 G HA2 0.077 4.037 3.960 -0.000 0.000 0.209 133 G HA3 0.077 4.037 3.960 -0.000 0.000 0.209 133 G C 0.243 175.165 174.900 0.036 0.000 1.165 133 G CA -0.351 44.768 45.100 0.033 0.000 0.776 133 G HN 0.429 nan 8.290 nan 0.000 0.541 134 N N 0.805 119.536 118.700 0.052 0.000 2.508 134 N HA 0.179 4.919 4.740 -0.000 0.000 0.264 134 N C 1.283 176.799 175.510 0.010 0.000 1.216 134 N CA 0.517 53.586 53.050 0.032 0.000 0.943 134 N CB 1.365 39.882 38.487 0.049 0.000 1.113 134 N HN 0.116 nan 8.380 nan 0.000 0.447 135 T N -2.988 111.563 114.554 -0.005 0.000 3.092 135 T HA 0.297 4.647 4.350 -0.000 0.000 0.258 135 T C 1.008 175.701 174.700 -0.013 0.000 1.031 135 T CA -0.411 61.683 62.100 -0.010 0.000 0.925 135 T CB -0.031 68.828 68.868 -0.014 0.000 1.036 135 T HN 0.384 nan 8.240 nan 0.000 0.544 136 G N 1.736 110.530 108.800 -0.009 0.000 2.666 136 G HA2 0.530 4.489 3.960 -0.000 0.000 0.207 136 G HA3 0.530 4.489 3.960 -0.000 0.000 0.207 136 G C -0.277 174.619 174.900 -0.007 0.000 1.481 136 G CA -0.936 44.159 45.100 -0.008 0.000 1.071 136 G HN 0.458 nan 8.290 nan 0.000 0.572 137 L N -0.012 121.211 121.223 -0.001 0.000 2.485 137 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 137 L C 0.323 177.192 176.870 -0.003 0.000 1.207 137 L CA 0.371 55.209 54.840 -0.003 0.000 0.855 137 L CB 0.784 42.851 42.059 0.012 0.000 1.114 137 L HN 0.288 nan 8.230 nan 0.000 0.485 138 T N 6.517 121.055 114.554 -0.027 0.000 2.733 138 T HA 0.424 4.774 4.350 -0.000 0.000 0.294 138 T C -0.622 174.061 174.700 -0.027 0.000 0.956 138 T CA -0.165 61.914 62.100 -0.035 0.000 0.987 138 T CB 0.531 69.353 68.868 -0.077 0.000 0.920 138 T HN 0.475 nan 8.240 nan 0.000 0.470 139 L N 5.253 126.481 121.223 0.008 0.000 2.280 139 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 139 L C -0.644 176.250 176.870 0.039 0.000 1.023 139 L CA -0.409 54.452 54.840 0.035 0.000 0.819 139 L CB 0.541 42.634 42.059 0.058 0.000 1.212 139 L HN 0.499 nan 8.230 nan 0.000 0.420 140 N N 5.978 124.706 118.700 0.047 0.000 2.425 140 N HA 0.560 5.300 4.740 -0.000 0.000 0.268 140 N C -1.044 174.514 175.510 0.080 0.000 0.991 140 N CA -0.337 52.749 53.050 0.060 0.000 0.931 140 N CB 1.522 40.046 38.487 0.062 0.000 1.130 140 N HN 0.511 nan 8.380 nan 0.000 0.493 141 I N 1.741 122.367 120.570 0.093 0.000 2.378 141 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 141 I C 0.083 176.242 176.117 0.070 0.000 0.992 141 I CA -0.952 60.402 61.300 0.090 0.000 1.154 141 I CB 1.539 39.648 38.000 0.181 0.000 1.315 141 I HN 0.494 nan 8.210 nan 0.000 0.448 142 A N 5.455 128.290 122.820 0.025 0.000 2.366 142 A HA 0.792 5.112 4.320 -0.000 0.000 0.272 142 A C -0.127 177.428 177.584 -0.047 0.000 1.135 142 A CA -0.266 51.812 52.037 0.069 0.000 0.804 142 A CB 0.482 19.611 19.000 0.214 0.000 1.064 142 A HN 0.831 nan 8.150 nan 0.000 0.499 143 A N 3.135 125.966 122.820 0.018 0.000 2.446 143 A HA 0.596 4.916 4.320 -0.000 0.000 0.282 143 A C 0.162 177.772 177.584 0.044 0.000 1.102 143 A CA -0.430 51.568 52.037 -0.065 0.000 0.737 143 A CB 0.203 19.240 19.000 0.062 0.000 1.212 143 A HN 1.643 nan 8.150 nan 0.000 0.434 144 N N -0.114 118.608 118.700 0.037 0.000 2.740 144 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 144 N C -0.766 174.666 175.510 -0.130 0.000 1.062 144 N CA 1.347 54.392 53.050 -0.008 0.000 0.704 144 N CB -1.788 36.739 38.487 0.067 0.000 0.968 144 N HN 0.873 nan 8.380 nan 0.000 0.547 145 Y N -0.361 119.914 120.300 -0.041 0.000 2.352 145 Y HA 0.640 5.190 4.550 -0.000 0.000 0.326 145 Y C 0.784 176.794 175.900 0.184 0.000 1.166 145 Y CA 0.226 58.348 58.100 0.037 0.000 1.182 145 Y CB 1.487 40.084 38.460 0.227 0.000 1.216 145 Y HN 0.161 nan 8.280 nan 0.000 0.474 146 G N 1.933 110.341 108.800 -0.654 0.000 2.731 146 G HA2 0.407 4.367 3.960 -0.000 0.000 0.298 146 G HA3 0.407 4.367 3.960 -0.000 0.000 0.298 146 G C 0.253 174.856 174.900 -0.495 0.000 1.424 146 G CA -0.324 44.611 45.100 -0.276 0.000 1.029 146 G HN 1.012 nan 8.290 nan 0.000 0.518 147 G N 0.725 109.440 108.800 -0.141 0.000 2.422 147 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.218 147 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.218 147 G C 1.603 176.493 174.900 -0.017 0.000 1.140 147 G CA 0.516 45.609 45.100 -0.012 0.000 0.775 147 G HN 0.587 nan 8.290 nan 0.000 0.545 148 R N -1.019 119.488 120.500 0.013 0.000 2.075 148 R HA -0.065 4.274 4.340 -0.000 0.000 0.232 148 R C 2.245 178.532 176.300 -0.021 0.000 1.126 148 R CA 1.233 57.341 56.100 0.014 0.000 0.963 148 R CB -0.402 29.925 30.300 0.044 0.000 0.858 148 R HN 0.569 nan 8.270 nan 0.000 0.435 149 W N 2.663 123.879 121.300 -0.141 0.000 2.358 149 W HA -0.212 4.448 4.660 0.000 0.000 0.303 149 W C 1.662 178.095 176.519 -0.143 0.000 1.208 149 W CA 1.635 58.898 57.345 -0.135 0.000 1.274 149 W CB -0.396 28.966 29.460 -0.163 0.000 1.138 149 W HN 0.017 nan 8.180 nan 0.000 0.515 150 D N 0.673 120.779 120.400 -0.489 0.000 2.092 150 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 150 D C 2.072 178.036 176.300 -0.558 0.000 0.994 150 D CA 2.552 56.122 54.000 -0.716 0.000 0.828 150 D CB -0.606 40.109 40.800 -0.140 0.000 0.963 150 D HN 0.335 nan 8.370 nan 0.000 0.450 151 I N -0.189 120.186 120.570 -0.325 0.000 2.226 151 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 151 I C 2.592 178.514 176.117 -0.325 0.000 1.100 151 I CA 0.526 61.650 61.300 -0.294 0.000 1.374 151 I CB -0.093 37.831 38.000 -0.127 0.000 1.057 151 I HN -0.048 nan 8.210 nan 0.000 0.413 152 V N 1.189 120.913 119.914 -0.316 0.000 2.407 152 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 152 V C 2.503 178.388 176.094 -0.347 0.000 1.055 152 V CA 2.187 64.325 62.300 -0.271 0.000 1.049 152 V CB -0.823 30.893 31.823 -0.178 0.000 0.662 152 V HN 0.597 nan 8.190 nan 0.000 0.455 153 Q N 1.170 120.621 119.800 -0.582 0.000 2.224 153 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 153 Q C 2.064 177.868 176.000 -0.326 0.000 0.970 153 Q CA 2.134 57.648 55.803 -0.482 0.000 0.865 153 Q CB -1.141 27.148 28.738 -0.748 0.000 0.922 153 Q HN 0.431 nan 8.270 nan 0.000 0.445 154 G N 0.587 109.174 108.800 -0.354 0.000 2.403 154 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 154 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 154 G C 1.447 176.188 174.900 -0.265 0.000 1.154 154 G CA 0.699 45.645 45.100 -0.257 0.000 0.784 154 G HN 0.254 nan 8.290 nan 0.000 0.538 155 V N 0.723 120.479 119.914 -0.263 0.000 2.392 155 V HA -0.192 3.927 4.120 -0.000 0.000 0.249 155 V C 2.924 178.910 176.094 -0.181 0.000 1.059 155 V CA 1.977 64.147 62.300 -0.216 0.000 1.051 155 V CB -0.463 31.256 31.823 -0.173 0.000 0.658 155 V HN 0.309 nan 8.190 nan 0.000 0.455 156 R N -0.482 119.920 120.500 -0.163 0.000 2.081 156 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 156 R C 2.450 178.679 176.300 -0.118 0.000 1.131 156 R CA 1.563 57.593 56.100 -0.118 0.000 0.960 156 R CB -0.315 29.929 30.300 -0.093 0.000 0.856 156 R HN 0.605 nan 8.270 nan 0.000 0.436 157 Q N 0.373 120.091 119.800 -0.137 0.000 2.096 157 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 157 Q C 2.195 178.078 176.000 -0.196 0.000 0.982 157 Q CA 1.280 57.010 55.803 -0.122 0.000 0.850 157 Q CB -0.074 28.634 28.738 -0.050 0.000 0.901 157 Q HN 0.367 nan 8.270 nan 0.000 0.422 158 L N -0.133 120.914 121.223 -0.293 0.000 2.056 158 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 158 L C 2.519 179.290 176.870 -0.165 0.000 1.078 158 L CA 0.800 55.467 54.840 -0.289 0.000 0.749 158 L CB -0.650 41.217 42.059 -0.319 0.000 0.901 158 L HN 0.214 nan 8.230 nan 0.000 0.433 159 A N -0.316 122.423 122.820 -0.135 0.000 1.940 159 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 159 A C 2.218 179.759 177.584 -0.072 0.000 1.176 159 A CA 1.478 53.460 52.037 -0.091 0.000 0.631 159 A CB -0.350 18.604 19.000 -0.077 0.000 0.814 159 A HN 0.334 nan 8.150 nan 0.000 0.446 160 E N 0.244 120.401 120.200 -0.072 0.000 2.077 160 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 160 E C 1.999 178.571 176.600 -0.047 0.000 0.989 160 E CA 1.286 57.656 56.400 -0.050 0.000 0.800 160 E CB -0.273 29.403 29.700 -0.041 0.000 0.746 160 E HN 0.664 nan 8.360 nan 0.000 0.452 161 K N 0.369 120.731 120.400 -0.063 0.000 2.057 161 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 161 K C 2.283 178.855 176.600 -0.047 0.000 1.049 161 K CA 1.066 57.321 56.287 -0.053 0.000 0.931 161 K CB -0.201 32.257 32.500 -0.069 0.000 0.714 161 K HN -0.033 nan 8.250 nan 0.000 0.440 162 V N 1.778 121.658 119.914 -0.056 0.000 2.287 162 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 162 V C 2.557 178.631 176.094 -0.033 0.000 1.053 162 V CA 1.893 64.166 62.300 -0.045 0.000 1.027 162 V CB -0.503 31.291 31.823 -0.050 0.000 0.646 162 V HN 0.417 nan 8.190 nan 0.000 0.447 163 Q N -0.628 119.152 119.800 -0.033 0.000 2.084 163 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 163 Q C 2.349 178.337 176.000 -0.019 0.000 0.978 163 Q CA 1.583 57.371 55.803 -0.024 0.000 0.844 163 Q CB -0.092 28.632 28.738 -0.023 0.000 0.898 163 Q HN 0.615 nan 8.270 nan 0.000 0.426 164 Q N -1.047 118.741 119.800 -0.020 0.000 2.297 164 Q HA -0.095 4.245 4.340 -0.000 0.000 0.208 164 Q C 1.306 177.298 176.000 -0.014 0.000 0.981 164 Q CA 1.362 57.156 55.803 -0.015 0.000 0.876 164 Q CB 0.101 28.831 28.738 -0.014 0.000 0.921 164 Q HN 0.678 nan 8.270 nan 0.000 0.446 165 G N 0.639 109.429 108.800 -0.017 0.000 2.176 165 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 165 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 165 G C 0.598 175.489 174.900 -0.014 0.000 0.986 165 G CA 0.263 45.354 45.100 -0.014 0.000 0.643 165 G HN 0.316 nan 8.290 nan 0.000 0.522 166 N N -0.378 118.312 118.700 -0.017 0.000 2.398 166 N HA 0.252 4.992 4.740 -0.000 0.000 0.188 166 N C 0.130 175.628 175.510 -0.020 0.000 1.122 166 N CA 0.733 53.774 53.050 -0.015 0.000 0.866 166 N CB 0.813 39.292 38.487 -0.013 0.000 0.970 166 N HN 0.597 nan 8.380 nan 0.000 0.462 167 L N 0.915 122.122 121.223 -0.026 0.000 2.493 167 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 167 L C -1.464 175.388 176.870 -0.030 0.000 0.954 167 L CA -0.542 54.279 54.840 -0.031 0.000 0.844 167 L CB 1.978 44.007 42.059 -0.049 0.000 1.302 167 L HN -0.184 nan 8.230 nan 0.000 0.405 168 Q N 5.313 125.099 119.800 -0.024 0.000 2.243 168 Q HA 0.379 4.719 4.340 -0.000 0.000 0.252 168 Q C -2.008 173.977 176.000 -0.025 0.000 0.909 168 Q CA -1.940 53.850 55.803 -0.021 0.000 0.922 168 Q CB 1.522 30.252 28.738 -0.014 0.000 1.215 168 Q HN 0.445 nan 8.270 nan 0.000 0.427 169 P HA -0.230 nan 4.420 nan 0.000 0.216 169 P C 0.528 177.817 177.300 -0.019 0.000 1.154 169 P CA 1.737 64.822 63.100 -0.026 0.000 0.865 169 P CB 0.199 31.886 31.700 -0.021 0.000 0.789 170 D N -1.158 119.235 120.400 -0.013 0.000 2.378 170 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 170 D C 1.611 177.908 176.300 -0.006 0.000 0.980 170 D CA 0.945 54.941 54.000 -0.007 0.000 0.907 170 D CB -1.035 39.763 40.800 -0.004 0.000 0.899 170 D HN 0.267 nan 8.370 nan 0.000 0.527 171 Q N -0.672 119.121 119.800 -0.011 0.000 2.398 171 Q HA 0.132 4.471 4.340 -0.000 0.000 0.204 171 Q C -0.081 175.913 176.000 -0.010 0.000 0.932 171 Q CA -0.146 55.651 55.803 -0.009 0.000 0.916 171 Q CB 0.307 29.038 28.738 -0.013 0.000 1.024 171 Q HN 0.310 nan 8.270 nan 0.000 0.504 172 I N 2.865 123.424 120.570 -0.018 0.000 2.581 172 I HA -0.052 4.117 4.170 -0.000 0.000 0.285 172 I C 0.042 176.164 176.117 0.007 0.000 1.129 172 I CA 0.251 61.537 61.300 -0.023 0.000 1.397 172 I CB 0.075 38.050 38.000 -0.043 0.000 1.399 172 I HN 0.100 nan 8.210 nan 0.000 0.537 173 D N 3.295 123.711 120.400 0.026 0.000 2.732 173 D HA 0.299 4.938 4.640 -0.000 0.000 0.292 173 D C 0.496 176.865 176.300 0.116 0.000 1.135 173 D CA -0.692 53.345 54.000 0.063 0.000 1.071 173 D CB 0.423 41.257 40.800 0.056 0.000 1.457 173 D HN 0.379 nan 8.370 nan 0.000 0.547 174 E N -0.490 119.813 120.200 0.173 0.000 2.051 174 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 174 E C 1.325 178.111 176.600 0.311 0.000 0.991 174 E CA 1.375 57.972 56.400 0.328 0.000 0.799 174 E CB -0.005 29.847 29.700 0.253 0.000 0.748 174 E HN 0.441 nan 8.360 nan 0.000 0.449 175 E N 0.553 120.868 120.200 0.191 0.000 2.085 175 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 175 E C 1.879 178.551 176.600 0.120 0.000 0.994 175 E CA 1.172 57.666 56.400 0.156 0.000 0.801 175 E CB -0.164 29.597 29.700 0.101 0.000 0.743 175 E HN 0.254 nan 8.360 nan 0.000 0.453 176 M N -0.122 119.530 119.600 0.086 0.000 2.156 176 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 176 M C 1.931 178.255 176.300 0.040 0.000 1.067 176 M CA 1.076 56.411 55.300 0.057 0.000 1.131 176 M CB 0.036 32.644 32.600 0.013 0.000 1.368 176 M HN 0.265 nan 8.290 nan 0.000 0.416 177 L N 1.129 122.326 121.223 -0.042 0.000 2.083 177 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 177 L C 1.807 178.471 176.870 -0.342 0.000 1.083 177 L CA 2.018 56.712 54.840 -0.244 0.000 0.752 177 L CB -1.249 40.589 42.059 -0.369 0.000 0.899 177 L HN 0.413 nan 8.230 nan 0.000 0.433 178 N N -0.885 117.730 118.700 -0.142 0.000 2.149 178 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 178 N C 1.674 177.131 175.510 -0.088 0.000 1.019 178 N CA 1.147 54.185 53.050 -0.019 0.000 0.857 178 N CB -0.060 38.645 38.487 0.364 0.000 0.997 178 N HN 0.372 nan 8.380 nan 0.000 0.426 179 Q N -0.727 119.003 119.800 -0.116 0.000 2.488 179 Q HA -0.052 4.288 4.340 -0.000 0.000 0.211 179 Q C 0.419 175.831 176.000 -0.981 0.000 0.967 179 Q CA 0.976 56.522 55.803 -0.428 0.000 0.926 179 Q CB -0.170 28.394 28.738 -0.290 0.000 0.992 179 Q HN 0.666 nan 8.270 nan 0.000 0.506 180 H N -1.734 117.041 119.070 -0.491 0.000 2.784 180 H HA 0.195 4.751 4.556 -0.000 0.000 0.273 180 H C 0.264 175.405 175.328 -0.312 0.000 1.112 180 H CA -0.332 55.466 56.048 -0.417 0.000 1.162 180 H CB 0.587 30.160 29.762 -0.315 0.000 1.586 180 H HN -0.011 nan 8.280 nan 0.000 0.548 181 V N -2.271 117.517 119.914 -0.210 0.000 2.973 181 V HA 0.325 4.445 4.120 -0.000 0.000 0.314 181 V C 0.698 176.845 176.094 0.089 0.000 1.066 181 V CA -1.361 60.843 62.300 -0.159 0.000 1.021 181 V CB 1.252 32.878 31.823 -0.329 0.000 1.076 181 V HN 0.138 nan 8.190 nan 0.000 0.462 182 C N 4.266 123.627 119.300 0.101 0.000 2.634 182 C HA 0.272 4.732 4.460 -0.000 0.000 0.417 182 C C 1.556 176.622 174.990 0.126 0.000 1.334 182 C CA 0.438 59.554 59.018 0.164 0.000 1.829 182 C CB -0.834 27.058 27.740 0.253 0.000 2.665 182 C HN 1.095 nan 8.230 nan 0.000 0.614 183 M N 1.020 120.643 119.600 0.039 0.000 2.899 183 M HA -0.206 4.274 4.480 -0.000 0.000 0.195 183 M C 1.311 177.586 176.300 -0.043 0.000 0.603 183 M CA 1.284 56.576 55.300 -0.012 0.000 0.712 183 M CB -1.996 30.664 32.600 0.100 0.000 2.569 183 M HN 1.037 nan 8.290 nan 0.000 0.406 184 H N 1.077 120.171 119.070 0.041 0.000 2.457 184 H HA -0.079 4.476 4.556 -0.000 0.000 0.297 184 H C 1.664 177.013 175.328 0.035 0.000 1.092 184 H CA 1.698 57.770 56.048 0.041 0.000 1.309 184 H CB -0.414 29.343 29.762 -0.009 0.000 1.382 184 H HN 0.780 nan 8.280 nan 0.000 0.535 185 E N 1.801 121.730 120.200 -0.450 0.000 2.481 185 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 185 E C 0.623 177.171 176.600 -0.086 0.000 1.047 185 E CA -0.091 56.183 56.400 -0.210 0.000 0.867 185 E CB -0.135 29.399 29.700 -0.276 0.000 0.858 185 E HN 0.482 nan 8.360 nan 0.000 0.513 186 L N 0.752 121.941 121.223 -0.057 0.000 2.365 186 L HA 0.577 4.916 4.340 -0.000 0.000 0.267 186 L C 0.563 177.471 176.870 0.063 0.000 1.033 186 L CA -1.079 53.751 54.840 -0.016 0.000 0.802 186 L CB 1.009 43.032 42.059 -0.059 0.000 1.267 186 L HN -0.086 nan 8.230 nan 0.000 0.457 187 A N 1.407 124.269 122.820 0.070 0.000 2.555 187 A HA 0.300 4.620 4.320 -0.000 0.000 0.233 187 A C -2.223 175.489 177.584 0.215 0.000 1.060 187 A CA -0.666 51.442 52.037 0.119 0.000 0.759 187 A CB -0.865 18.198 19.000 0.105 0.000 0.995 187 A HN 0.408 nan 8.150 nan 0.000 0.506 188 P HA 0.179 nan 4.420 nan 0.000 0.272 188 P C -0.371 176.959 177.300 0.049 0.000 1.223 188 P CA -0.237 62.937 63.100 0.124 0.000 0.784 188 P CB 0.368 32.131 31.700 0.105 0.000 0.923 189 V N 3.234 123.061 119.914 -0.146 0.000 2.485 189 V HA -0.038 4.082 4.120 -0.000 0.000 0.287 189 V C 1.328 177.345 176.094 -0.127 0.000 1.022 189 V CA 0.988 63.062 62.300 -0.376 0.000 1.067 189 V CB -0.229 31.324 31.823 -0.450 0.000 0.967 189 V HN 0.560 nan 8.190 nan 0.000 0.479 190 D N 3.034 123.369 120.400 -0.109 0.000 2.338 190 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 190 D C 0.096 176.361 176.300 -0.058 0.000 0.997 190 D CA 0.534 54.515 54.000 -0.032 0.000 0.880 190 D CB 1.064 41.759 40.800 -0.175 0.000 0.980 190 D HN 0.358 nan 8.370 nan 0.000 0.509 191 L N 0.662 121.788 121.223 -0.161 0.000 2.482 191 L HA 0.357 4.697 4.340 -0.000 0.000 0.263 191 L C -1.722 175.092 176.870 -0.092 0.000 0.957 191 L CA -0.727 54.046 54.840 -0.111 0.000 0.836 191 L CB 2.403 44.306 42.059 -0.259 0.000 1.324 191 L HN -0.350 nan 8.230 nan 0.000 0.406 192 V N 5.974 125.848 119.914 -0.068 0.000 2.448 192 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 192 V C -0.067 175.959 176.094 -0.113 0.000 1.025 192 V CA -0.391 61.865 62.300 -0.074 0.000 0.859 192 V CB 1.647 33.427 31.823 -0.072 0.000 0.988 192 V HN 0.628 nan 8.190 nan 0.000 0.431 193 I N 4.928 125.429 120.570 -0.115 0.000 2.377 193 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 193 I C 0.079 176.096 176.117 -0.168 0.000 0.987 193 I CA -0.505 60.727 61.300 -0.113 0.000 1.185 193 I CB 1.605 39.497 38.000 -0.181 0.000 1.341 193 I HN 0.543 nan 8.210 nan 0.000 0.455 194 R N 4.604 125.013 120.500 -0.151 0.000 2.439 194 R HA 0.475 4.815 4.340 -0.000 0.000 0.310 194 R C -0.439 175.885 176.300 0.041 0.000 0.955 194 R CA -0.400 55.669 56.100 -0.052 0.000 0.853 194 R CB 1.486 31.853 30.300 0.112 0.000 1.171 194 R HN 0.809 nan 8.270 nan 0.000 0.449 195 T N 0.290 114.835 114.554 -0.016 0.000 2.897 195 T HA 0.556 4.906 4.350 -0.000 0.000 0.278 195 T C 1.016 175.783 174.700 0.111 0.000 0.981 195 T CA 0.243 62.393 62.100 0.083 0.000 0.973 195 T CB 1.629 70.569 68.868 0.119 0.000 1.092 195 T HN 0.815 nan 8.240 nan 0.000 0.543 196 G N -0.816 108.074 108.800 0.150 0.000 2.175 196 G HA2 0.171 4.131 3.960 -0.000 0.000 0.244 196 G HA3 0.171 4.131 3.960 -0.000 0.000 0.244 196 G C 1.200 176.154 174.900 0.090 0.000 0.982 196 G CA 0.576 45.753 45.100 0.128 0.000 0.641 196 G HN 2.356 nan 8.290 nan 0.000 0.527 197 G N -0.517 108.345 108.800 0.104 0.000 2.241 197 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.244 197 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.244 197 G C 0.181 175.043 174.900 -0.064 0.000 0.998 197 G CA 1.283 46.411 45.100 0.047 0.000 0.621 197 G HN 1.477 nan 8.290 nan 0.000 0.519 198 E N 0.517 120.687 120.200 -0.049 0.000 2.331 198 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 198 E C -0.096 176.463 176.600 -0.068 0.000 1.036 198 E CA -0.602 55.703 56.400 -0.157 0.000 0.864 198 E CB 0.206 29.781 29.700 -0.207 0.000 1.035 198 E HN 0.588 nan 8.360 nan 0.000 0.408 199 H N 4.747 123.576 119.070 -0.402 0.000 2.452 199 H HA 0.328 4.884 4.556 -0.000 0.000 0.240 199 H C -0.507 174.503 175.328 -0.530 0.000 1.498 199 H CA -0.551 54.964 56.048 -0.888 0.000 1.142 199 H CB 0.323 29.555 29.762 -0.882 0.000 1.599 199 H HN 0.144 nan 8.280 nan 0.000 0.527 200 R N 0.384 120.831 120.500 -0.087 0.000 2.808 200 R HA 0.269 4.609 4.340 -0.000 0.000 0.272 200 R C 0.081 176.464 176.300 0.139 0.000 0.995 200 R CA -0.936 55.172 56.100 0.013 0.000 0.917 200 R CB 1.795 32.066 30.300 -0.048 0.000 1.217 200 R HN 0.172 nan 8.270 nan 0.000 0.471 201 I N 0.645 121.298 120.570 0.139 0.000 3.030 201 I HA -0.044 4.126 4.170 -0.000 0.000 0.270 201 I C 0.295 176.500 176.117 0.146 0.000 1.211 201 I CA 0.857 62.252 61.300 0.159 0.000 1.479 201 I CB -0.644 37.434 38.000 0.130 0.000 1.105 201 I HN 0.673 nan 8.210 nan 0.000 0.447 202 S N 2.511 118.286 115.700 0.125 0.000 3.559 202 S HA -0.268 4.202 4.470 -0.000 0.000 0.369 202 S C 0.711 175.448 174.600 0.229 0.000 0.987 202 S CA 0.945 59.267 58.200 0.204 0.000 1.187 202 S CB -1.851 61.529 63.200 0.300 0.000 0.914 202 S HN 0.686 nan 8.310 nan 0.000 0.480 203 N N -1.137 117.661 118.700 0.163 0.000 2.735 203 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 203 N C -0.140 175.472 175.510 0.169 0.000 1.083 203 N CA 1.256 54.393 53.050 0.146 0.000 0.703 203 N CB -1.373 37.200 38.487 0.143 0.000 1.005 203 N HN 0.570 nan 8.380 nan 0.000 0.550 204 F N 0.582 120.478 119.950 -0.091 0.000 2.261 204 F HA 0.501 5.028 4.527 0.000 0.000 0.228 204 F C 0.804 176.675 175.800 0.118 0.000 0.816 204 F CA -0.610 57.257 58.000 -0.221 0.000 1.114 204 F CB -0.388 38.317 39.000 -0.491 0.000 2.090 204 F HN 0.012 nan 8.300 nan 0.000 0.634 205 L N 2.090 122.930 121.223 -0.640 0.000 2.525 205 L HA -0.014 4.326 4.340 -0.000 0.000 0.278 205 L C 0.527 177.317 176.870 -0.133 0.000 1.218 205 L CA 0.222 54.833 54.840 -0.381 0.000 0.878 205 L CB 0.046 41.665 42.059 -0.734 0.000 1.127 205 L HN 0.600 nan 8.230 nan 0.000 0.492 206 L N 2.133 123.361 121.223 0.008 0.000 2.666 206 L HA 0.025 4.365 4.340 -0.000 0.000 0.184 206 L C 1.836 178.736 176.870 0.050 0.000 1.092 206 L CA 0.088 54.943 54.840 0.026 0.000 0.857 206 L CB -0.471 41.628 42.059 0.065 0.000 1.281 206 L HN 0.760 nan 8.230 nan 0.000 0.489 207 W N 2.234 123.496 121.300 -0.062 0.000 2.335 207 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 207 W C 1.852 178.331 176.519 -0.067 0.000 1.213 207 W CA 1.972 59.282 57.345 -0.058 0.000 1.274 207 W CB -0.003 29.437 29.460 -0.033 0.000 1.148 207 W HN 0.274 nan 8.180 nan 0.000 0.498 208 Q N 0.351 120.266 119.800 0.192 0.000 2.436 208 Q HA -0.075 4.265 4.340 -0.000 0.000 0.209 208 Q C 1.760 177.719 176.000 -0.069 0.000 0.965 208 Q CA 1.531 57.380 55.803 0.077 0.000 0.910 208 Q CB -0.500 28.262 28.738 0.040 0.000 0.980 208 Q HN 0.607 nan 8.270 nan 0.000 0.491 209 I N -4.569 115.928 120.570 -0.121 0.000 3.941 209 I HA 0.433 4.603 4.170 -0.000 0.000 0.335 209 I C 1.447 177.456 176.117 -0.180 0.000 1.402 209 I CA -0.106 61.113 61.300 -0.136 0.000 1.112 209 I CB 0.080 38.002 38.000 -0.131 0.000 1.043 209 I HN -0.066 nan 8.210 nan 0.000 0.395 210 A N 1.408 124.046 122.820 -0.302 0.000 1.958 210 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 210 A C 1.517 178.689 177.584 -0.685 0.000 1.178 210 A CA 1.853 53.545 52.037 -0.575 0.000 0.642 210 A CB -0.790 17.700 19.000 -0.850 0.000 0.816 210 A HN 0.681 nan 8.150 nan 0.000 0.453 211 Y N -1.741 118.514 120.300 -0.076 0.000 2.641 211 Y HA 0.575 5.125 4.550 -0.000 0.000 0.248 211 Y C 1.029 176.930 175.900 0.003 0.000 1.170 211 Y CA -0.649 57.430 58.100 -0.035 0.000 1.201 211 Y CB -0.247 38.194 38.460 -0.032 0.000 1.232 211 Y HN 0.320 nan 8.280 nan 0.000 0.537 212 A N 0.511 123.379 122.820 0.079 0.000 2.322 212 A HA 0.398 4.718 4.320 -0.000 0.000 0.269 212 A C 0.023 177.665 177.584 0.097 0.000 1.094 212 A CA -0.434 51.653 52.037 0.084 0.000 0.807 212 A CB 0.333 19.331 19.000 -0.003 0.000 1.047 212 A HN 0.287 nan 8.150 nan 0.000 0.487 213 E N 0.731 121.033 120.200 0.171 0.000 2.373 213 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 213 E C -1.147 175.502 176.600 0.081 0.000 1.032 213 E CA 0.158 56.663 56.400 0.175 0.000 0.889 213 E CB 0.312 30.230 29.700 0.364 0.000 0.984 213 E HN 0.452 nan 8.360 nan 0.000 0.425 214 L N 5.058 126.297 121.223 0.026 0.000 2.313 214 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 214 L C -1.073 175.682 176.870 -0.193 0.000 1.013 214 L CA -1.111 53.638 54.840 -0.152 0.000 0.816 214 L CB 1.000 42.977 42.059 -0.137 0.000 1.236 214 L HN 0.619 nan 8.230 nan 0.000 0.419 215 Y N 3.901 123.912 120.300 -0.482 0.000 2.326 215 Y HA 0.568 5.118 4.550 -0.000 0.000 0.329 215 Y C -1.354 174.257 175.900 -0.481 0.000 0.973 215 Y CA -0.783 57.127 58.100 -0.316 0.000 1.162 215 Y CB 1.144 39.545 38.460 -0.099 0.000 1.147 215 Y HN 0.303 nan 8.280 nan 0.000 0.456 216 F N 3.620 123.326 119.950 -0.407 0.000 2.443 216 F HA 0.617 5.144 4.527 -0.000 0.000 0.335 216 F C 0.301 175.901 175.800 -0.332 0.000 1.104 216 F CA -0.679 57.147 58.000 -0.291 0.000 1.013 216 F CB 2.217 40.977 39.000 -0.399 0.000 1.136 216 F HN 0.388 nan 8.300 nan 0.000 0.470 217 T N 0.865 115.481 114.554 0.103 0.000 2.912 217 T HA 0.269 4.619 4.350 -0.000 0.000 0.299 217 T C 0.203 175.014 174.700 0.184 0.000 1.052 217 T CA -0.668 61.505 62.100 0.121 0.000 0.996 217 T CB 1.193 70.219 68.868 0.264 0.000 1.070 217 T HN 0.522 nan 8.240 nan 0.000 0.465 218 D N 1.769 122.263 120.400 0.157 0.000 2.312 218 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 218 D C 0.937 177.330 176.300 0.156 0.000 0.964 218 D CA 0.506 54.590 54.000 0.139 0.000 0.877 218 D CB -0.069 40.793 40.800 0.103 0.000 0.924 218 D HN 0.372 nan 8.370 nan 0.000 0.515 219 V N 2.223 122.251 119.914 0.189 0.000 2.644 219 V HA -0.112 4.008 4.120 -0.000 0.000 0.305 219 V C 0.924 177.149 176.094 0.218 0.000 1.053 219 V CA 0.058 62.481 62.300 0.204 0.000 1.186 219 V CB 0.171 32.146 31.823 0.254 0.000 0.895 219 V HN 0.052 nan 8.190 nan 0.000 0.490 220 L N 5.104 126.447 121.223 0.201 0.000 2.397 220 L HA 0.096 4.436 4.340 -0.000 0.000 0.271 220 L C 1.467 178.429 176.870 0.153 0.000 1.148 220 L CA -0.116 54.850 54.840 0.211 0.000 0.825 220 L CB 0.388 42.615 42.059 0.279 0.000 1.117 220 L HN 0.848 nan 8.230 nan 0.000 0.456 221 W N 3.971 125.261 121.300 -0.017 0.000 2.304 221 W HA -0.170 4.490 4.660 -0.000 0.000 0.315 221 W C -0.863 175.566 176.519 -0.150 0.000 1.233 221 W CA 1.642 58.938 57.345 -0.081 0.000 1.261 221 W CB -0.902 28.491 29.460 -0.113 0.000 1.150 221 W HN 0.502 nan 8.180 nan 0.000 0.494 222 P HA -0.135 nan 4.420 nan 0.000 0.219 222 P C 0.833 177.721 177.300 -0.686 0.000 1.146 222 P CA 2.009 64.561 63.100 -0.912 0.000 0.808 222 P CB -0.276 30.338 31.700 -1.811 0.000 0.779 223 D N -2.239 117.920 120.400 -0.401 0.000 2.350 223 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 223 D C 0.256 176.449 176.300 -0.179 0.000 1.031 223 D CA -0.002 53.898 54.000 -0.167 0.000 0.861 223 D CB -0.342 40.483 40.800 0.041 0.000 0.926 223 D HN 0.168 nan 8.370 nan 0.000 0.520 224 F N 3.281 122.975 119.950 -0.428 0.000 2.487 224 F HA 0.093 4.620 4.527 -0.000 0.000 0.364 224 F C 0.500 176.028 175.800 -0.453 0.000 1.126 224 F CA -0.608 57.147 58.000 -0.409 0.000 1.135 224 F CB 0.237 38.933 39.000 -0.506 0.000 1.127 224 F HN -0.161 nan 8.300 nan 0.000 0.559 225 D N 2.781 122.806 120.400 -0.626 0.000 2.666 225 D HA 0.195 4.835 4.640 -0.000 0.000 0.252 225 D C 0.729 176.700 176.300 -0.548 0.000 1.143 225 D CA -0.448 53.279 54.000 -0.455 0.000 1.096 225 D CB 0.352 40.983 40.800 -0.282 0.000 1.260 225 D HN 0.375 nan 8.370 nan 0.000 0.633 226 E N -0.770 119.203 120.200 -0.378 0.000 2.085 226 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 226 E C 1.868 178.143 176.600 -0.543 0.000 0.994 226 E CA 1.746 57.832 56.400 -0.523 0.000 0.801 226 E CB -0.158 29.444 29.700 -0.164 0.000 0.743 226 E HN 0.367 nan 8.360 nan 0.000 0.453 227 Q N 0.492 120.091 119.800 -0.334 0.000 2.119 227 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 227 Q C 1.544 177.359 176.000 -0.309 0.000 0.972 227 Q CA 1.309 56.967 55.803 -0.241 0.000 0.847 227 Q CB 0.022 28.671 28.738 -0.149 0.000 0.903 227 Q HN 0.307 nan 8.270 nan 0.000 0.433 228 D N -0.688 119.416 120.400 -0.493 0.000 2.144 228 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 228 D C 1.459 177.410 176.300 -0.580 0.000 0.978 228 D CA 0.747 54.392 54.000 -0.592 0.000 0.833 228 D CB -0.103 40.057 40.800 -1.067 0.000 0.961 228 D HN 0.171 nan 8.370 nan 0.000 0.470 229 F N 2.206 121.593 119.950 -0.938 0.000 2.146 229 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 229 F C 2.219 177.766 175.800 -0.423 0.000 1.096 229 F CA 1.035 58.687 58.000 -0.581 0.000 1.275 229 F CB -0.325 38.151 39.000 -0.873 0.000 1.008 229 F HN -0.091 nan 8.300 nan 0.000 0.480 230 E N -0.556 119.487 120.200 -0.263 0.000 2.118 230 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 230 E C 2.473 179.080 176.600 0.013 0.000 0.992 230 E CA 1.006 57.406 56.400 -0.000 0.000 0.804 230 E CB -0.710 29.015 29.700 0.042 0.000 0.741 230 E HN 0.512 nan 8.360 nan 0.000 0.458 231 G N 1.198 109.971 108.800 -0.045 0.000 2.440 231 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 231 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 231 G C 1.673 176.521 174.900 -0.087 0.000 1.154 231 G CA 0.908 46.003 45.100 -0.007 0.000 0.767 231 G HN 0.356 nan 8.290 nan 0.000 0.552 232 A N 0.399 123.059 122.820 -0.267 0.000 1.897 232 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 232 A C 2.413 179.854 177.584 -0.238 0.000 1.181 232 A CA 1.052 52.637 52.037 -0.753 0.000 0.620 232 A CB -0.340 18.203 19.000 -0.763 0.000 0.821 232 A HN 0.342 nan 8.150 nan 0.000 0.443 233 L N -0.161 121.061 121.223 -0.002 0.000 2.141 233 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 233 L C 2.053 179.037 176.870 0.191 0.000 1.094 233 L CA 0.988 55.886 54.840 0.097 0.000 0.763 233 L CB -0.505 41.581 42.059 0.046 0.000 0.908 233 L HN 0.353 nan 8.230 nan 0.000 0.437 234 N N 0.096 118.871 118.700 0.125 0.000 2.300 234 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 234 N C 1.887 177.472 175.510 0.125 0.000 1.016 234 N CA 1.233 54.363 53.050 0.133 0.000 0.876 234 N CB -0.172 38.374 38.487 0.099 0.000 0.979 234 N HN 0.262 nan 8.380 nan 0.000 0.432 235 A N 0.645 123.533 122.820 0.113 0.000 1.902 235 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 235 A C 2.083 179.758 177.584 0.152 0.000 1.181 235 A CA 0.907 53.034 52.037 0.150 0.000 0.623 235 A CB -0.904 18.242 19.000 0.243 0.000 0.818 235 A HN 0.280 nan 8.150 nan 0.000 0.443 236 F N 1.083 121.052 119.950 0.031 0.000 2.051 236 F HA -0.067 4.460 4.527 -0.000 0.000 0.296 236 F C 2.560 178.399 175.800 0.065 0.000 1.122 236 F CA 1.388 59.418 58.000 0.049 0.000 1.201 236 F CB -0.699 38.323 39.000 0.037 0.000 0.978 236 F HN 0.253 nan 8.300 nan 0.000 0.472 237 A N 0.435 123.322 122.820 0.112 0.000 1.903 237 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 237 A C 2.003 179.528 177.584 -0.100 0.000 1.191 237 A CA 2.490 54.534 52.037 0.012 0.000 0.638 237 A CB -1.437 17.658 19.000 0.158 0.000 0.823 237 A HN 0.684 nan 8.150 nan 0.000 0.451 238 N N -1.254 117.423 118.700 -0.039 0.000 2.270 238 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 238 N C 1.702 177.170 175.510 -0.071 0.000 1.016 238 N CA 0.618 53.648 53.050 -0.033 0.000 0.870 238 N CB -0.052 38.445 38.487 0.018 0.000 0.979 238 N HN 0.366 nan 8.380 nan 0.000 0.431 239 R N 1.832 122.264 120.500 -0.113 0.000 2.299 239 R HA -0.003 4.337 4.340 -0.000 0.000 0.197 239 R C 0.143 176.326 176.300 -0.194 0.000 0.971 239 R CA 0.164 56.197 56.100 -0.111 0.000 1.030 239 R CB -0.471 29.789 30.300 -0.066 0.000 0.932 239 R HN 0.516 nan 8.270 nan 0.000 0.477 240 E N 0.000 120.017 120.200 -0.304 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.216 56.400 -0.306 0.000 0.976 240 E CB 0.000 29.604 29.700 -0.160 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440