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 1u19_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD DEASTTVSKT ETSQVAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 N N 0.324 119.014 118.700 -0.016 0.000 2.396 2 N HA 0.077 4.824 4.740 0.011 0.000 0.180 2 N C 0.774 176.220 175.510 -0.107 0.000 1.028 2 N CA 0.978 53.985 53.050 -0.071 0.000 0.893 2 N CB 0.757 39.196 38.487 -0.080 0.000 0.967 2 N HN 0.813 nan 8.380 nan 0.000 0.440 3 G N -1.162 107.591 108.800 -0.077 0.000 2.949 3 G HA2 0.446 4.413 3.960 0.011 0.000 0.285 3 G HA3 0.446 4.413 3.960 0.011 0.000 0.285 3 G C -1.244 173.497 174.900 -0.266 0.000 1.395 3 G CA -0.278 44.660 45.100 -0.270 0.000 0.901 3 G HN -0.094 nan 8.290 nan 0.000 0.519 4 T N 1.016 115.354 114.554 -0.360 0.000 3.042 4 T HA 0.340 4.697 4.350 0.011 0.000 0.356 4 T C -0.027 174.582 174.700 -0.152 0.000 1.233 4 T CA -0.280 61.747 62.100 -0.122 0.000 1.038 4 T CB 0.835 69.746 68.868 0.070 0.000 1.089 4 T HN 0.542 nan 8.240 nan 0.000 0.531 5 E N 2.368 122.529 120.200 -0.065 0.000 2.373 5 E HA 0.475 4.832 4.350 0.011 0.000 0.267 5 E C 0.290 176.723 176.600 -0.278 0.000 1.032 5 E CA -0.385 56.049 56.400 0.058 0.000 0.889 5 E CB 0.592 30.442 29.700 0.250 0.000 0.984 5 E HN 0.683 nan 8.360 nan 0.000 0.425 6 G N 2.775 111.082 108.800 -0.822 0.000 2.788 6 G HA2 0.352 4.319 3.960 0.011 0.000 0.293 6 G HA3 0.352 4.319 3.960 0.011 0.000 0.293 6 G C -2.073 172.398 174.900 -0.715 0.000 1.305 6 G CA -1.037 43.196 45.100 -1.445 0.000 1.005 6 G HN 0.510 nan 8.290 nan 0.000 0.496 7 P HA -0.013 nan 4.420 nan 0.000 0.236 7 P C 0.485 177.683 177.300 -0.171 0.000 1.177 7 P CA 0.913 63.901 63.100 -0.188 0.000 0.773 7 P CB 0.580 32.251 31.700 -0.049 0.000 0.878 8 N N -1.845 116.776 118.700 -0.131 0.000 2.113 8 N HA 0.123 4.870 4.740 0.011 0.000 0.223 8 N C -0.087 175.612 175.510 0.316 0.000 1.310 8 N CA -0.216 52.920 53.050 0.143 0.000 0.896 8 N CB 0.808 39.540 38.487 0.407 0.000 1.097 8 N HN -0.004 nan 8.380 nan 0.000 0.507 9 F N -1.794 118.250 119.950 0.155 0.000 2.950 9 F HA 0.548 5.082 4.527 0.011 0.000 0.327 9 F C -1.743 174.155 175.800 0.164 0.000 1.197 9 F CA -1.115 56.956 58.000 0.118 0.000 0.954 9 F CB 1.083 40.108 39.000 0.043 0.000 1.442 9 F HN -0.218 nan 8.300 nan 0.000 0.509 10 Y N 1.311 121.788 120.300 0.294 0.000 2.323 10 Y HA 0.540 5.097 4.550 0.012 0.000 0.333 10 Y C -1.912 174.121 175.900 0.222 0.000 1.173 10 Y CA -1.051 57.160 58.100 0.186 0.000 1.342 10 Y CB 0.910 39.419 38.460 0.081 0.000 1.168 10 Y HN 0.638 nan 8.280 nan 0.000 0.464 11 V N 7.839 127.763 119.914 0.016 0.000 2.488 11 V HA 0.262 4.389 4.120 0.011 0.000 0.277 11 V C -1.776 174.245 176.094 -0.122 0.000 1.046 11 V CA -1.391 60.920 62.300 0.020 0.000 0.986 11 V CB 1.132 33.026 31.823 0.120 0.000 0.989 11 V HN 0.618 nan 8.190 nan 0.000 0.475 12 P HA 0.182 nan 4.420 nan 0.000 0.228 12 P C -0.791 176.634 177.300 0.208 0.000 1.748 12 P CA 0.301 63.498 63.100 0.163 0.000 0.909 12 P CB -0.422 31.569 31.700 0.484 0.000 1.882 13 F N -0.299 119.617 119.950 -0.058 0.000 2.628 13 F HA 0.355 4.889 4.527 0.011 0.000 0.309 13 F C -0.320 175.459 175.800 -0.036 0.000 1.108 13 F CA -0.701 57.303 58.000 0.006 0.000 0.971 13 F CB 1.976 41.056 39.000 0.133 0.000 1.279 13 F HN -0.272 nan 8.300 nan 0.000 0.441 14 S N 2.536 118.005 115.700 -0.384 0.000 2.592 14 S HA 0.184 4.660 4.470 0.011 0.000 0.271 14 S C 0.177 174.713 174.600 -0.106 0.000 1.326 14 S CA -0.148 57.905 58.200 -0.244 0.000 1.024 14 S CB 0.514 63.526 63.200 -0.313 0.000 0.921 14 S HN 0.691 nan 8.310 nan 0.000 0.527 15 N N 1.657 120.333 118.700 -0.039 0.000 2.389 15 N HA 0.189 4.935 4.740 0.011 0.000 0.260 15 N C 1.045 176.536 175.510 -0.032 0.000 1.191 15 N CA -0.155 52.892 53.050 -0.004 0.000 0.885 15 N CB 0.092 38.584 38.487 0.010 0.000 1.162 15 N HN 0.642 nan 8.380 nan 0.000 0.512 16 K N -0.786 119.578 120.400 -0.060 0.000 2.209 16 K HA -0.063 4.264 4.320 0.011 0.000 0.204 16 K C 0.812 177.390 176.600 -0.037 0.000 1.048 16 K CA 1.590 57.846 56.287 -0.052 0.000 0.940 16 K CB 0.060 32.517 32.500 -0.071 0.000 0.729 16 K HN 0.302 nan 8.250 nan 0.000 0.451 17 T N -3.242 111.294 114.554 -0.030 0.000 3.145 17 T HA 0.203 4.560 4.350 0.011 0.000 0.255 17 T C 0.994 175.679 174.700 -0.026 0.000 1.039 17 T CA 0.232 62.322 62.100 -0.016 0.000 0.928 17 T CB 0.403 69.275 68.868 0.008 0.000 1.029 17 T HN 0.293 nan 8.240 nan 0.000 0.554 18 G N 0.948 109.727 108.800 -0.034 0.000 2.337 18 G HA2 -0.269 3.698 3.960 0.011 0.000 0.290 18 G HA3 -0.269 3.698 3.960 0.011 0.000 0.290 18 G C 0.753 175.591 174.900 -0.104 0.000 1.003 18 G CA 0.467 45.535 45.100 -0.053 0.000 0.825 18 G HN 0.725 nan 8.290 nan 0.000 0.509 19 V N -0.636 119.192 119.914 -0.143 0.000 3.608 19 V HA 0.242 4.369 4.120 0.011 0.000 0.269 19 V C 1.536 177.203 176.094 -0.711 0.000 1.245 19 V CA 0.801 62.920 62.300 -0.301 0.000 1.138 19 V CB 0.316 32.022 31.823 -0.196 0.000 0.841 19 V HN 0.272 nan 8.190 nan 0.000 0.451 20 V N 2.703 122.302 119.914 -0.525 0.000 2.715 20 V HA 0.371 4.498 4.120 0.011 0.000 0.299 20 V C 0.268 176.168 176.094 -0.323 0.000 1.054 20 V CA 0.048 62.000 62.300 -0.579 0.000 1.077 20 V CB 0.891 32.673 31.823 -0.070 0.000 0.972 20 V HN 0.430 nan 8.190 nan 0.000 0.484 21 R N 2.329 122.717 120.500 -0.187 0.000 2.604 21 R HA 0.343 4.690 4.340 0.011 0.000 0.281 21 R C -0.536 175.619 176.300 -0.242 0.000 1.020 21 R CA -0.638 55.376 56.100 -0.143 0.000 0.899 21 R CB 1.925 32.146 30.300 -0.132 0.000 1.205 21 R HN 0.700 nan 8.270 nan 0.000 0.450 22 S N 3.492 118.984 115.700 -0.347 0.000 2.784 22 S HA -0.007 4.470 4.470 0.011 0.000 0.322 22 S C -1.190 173.120 174.600 -0.482 0.000 1.234 22 S CA -0.681 57.117 58.200 -0.670 0.000 1.064 22 S CB 0.361 63.415 63.200 -0.243 0.000 0.787 22 S HN 0.412 nan 8.310 nan 0.000 0.506 23 P HA 0.083 nan 4.420 nan 0.000 0.252 23 P C -0.043 177.174 177.300 -0.139 0.000 1.265 23 P CA 0.419 63.315 63.100 -0.340 0.000 0.775 23 P CB -0.189 31.291 31.700 -0.366 0.000 1.128 24 F N -0.579 119.438 119.950 0.111 0.000 2.683 24 F HA 0.338 4.871 4.527 0.011 0.000 0.306 24 F C 1.583 177.515 175.800 0.220 0.000 1.102 24 F CA -0.043 58.118 58.000 0.269 0.000 1.244 24 F CB 0.496 39.603 39.000 0.178 0.000 1.029 24 F HN -0.103 nan 8.300 nan 0.000 0.545 25 E N -0.564 119.692 120.200 0.093 0.000 2.640 25 E HA 0.520 4.877 4.350 0.011 0.000 0.197 25 E C 0.114 176.306 176.600 -0.680 0.000 0.925 25 E CA 0.082 56.401 56.400 -0.135 0.000 1.604 25 E CB 1.123 30.791 29.700 -0.052 0.000 1.769 25 E HN 0.064 nan 8.360 nan 0.000 0.965 26 A N 1.235 123.462 122.820 -0.989 0.000 2.606 26 A HA 0.624 4.951 4.320 0.011 0.000 0.293 26 A C -2.927 174.086 177.584 -0.952 0.000 1.082 26 A CA -1.461 49.975 52.037 -1.002 0.000 0.685 26 A CB 1.035 19.765 19.000 -0.451 0.000 1.284 26 A HN -0.208 nan 8.150 nan 0.000 0.408 27 P HA 0.123 nan 4.420 nan 0.000 0.268 27 P C -0.385 176.469 177.300 -0.742 0.000 1.208 27 P CA 0.281 62.931 63.100 -0.750 0.000 0.777 27 P CB 0.424 31.587 31.700 -0.895 0.000 0.875 28 Q N 1.275 120.500 119.800 -0.959 0.000 2.201 28 Q HA 0.111 4.458 4.340 0.011 0.000 0.236 28 Q C 0.245 175.706 176.000 -0.897 0.000 0.857 28 Q CA -0.078 55.187 55.803 -0.897 0.000 1.025 28 Q CB 0.000 28.423 28.738 -0.526 0.000 1.124 28 Q HN 0.541 nan 8.270 nan 0.000 0.473 29 Y N -0.252 119.707 120.300 -0.569 0.000 2.716 29 Y HA -0.184 4.373 4.550 0.011 0.000 0.302 29 Y C 1.700 177.448 175.900 -0.253 0.000 1.160 29 Y CA 0.243 58.123 58.100 -0.367 0.000 1.362 29 Y CB -0.885 37.401 38.460 -0.291 0.000 0.988 29 Y HN 0.338 nan 8.280 nan 0.000 0.546 30 Y N -3.190 117.034 120.300 -0.126 0.000 2.490 30 Y HA 0.247 4.804 4.550 0.012 0.000 0.281 30 Y C 1.326 176.974 175.900 -0.419 0.000 1.174 30 Y CA -0.059 57.915 58.100 -0.211 0.000 1.295 30 Y CB -0.927 37.377 38.460 -0.260 0.000 1.062 30 Y HN 0.051 nan 8.280 nan 0.000 0.522 31 L N 0.198 120.976 121.223 -0.743 0.000 2.354 31 L HA 0.507 4.854 4.340 0.011 0.000 0.212 31 L C 0.908 177.666 176.870 -0.187 0.000 1.091 31 L CA 0.408 54.911 54.840 -0.563 0.000 0.828 31 L CB 0.068 41.825 42.059 -0.503 0.000 0.973 31 L HN 0.331 nan 8.230 nan 0.000 0.461 32 A N -0.953 121.823 122.820 -0.073 0.000 2.586 32 A HA 0.492 4.819 4.320 0.011 0.000 0.290 32 A C -1.182 176.417 177.584 0.025 0.000 1.086 32 A CA -0.771 51.233 52.037 -0.055 0.000 0.665 32 A CB 0.888 19.759 19.000 -0.215 0.000 1.279 32 A HN -0.078 nan 8.150 nan 0.000 0.423 33 E N 0.443 120.562 120.200 -0.134 0.000 2.415 33 E HA 0.177 4.534 4.350 0.011 0.000 0.262 33 E C -1.841 174.656 176.600 -0.172 0.000 1.038 33 E CA -1.592 54.718 56.400 -0.151 0.000 0.921 33 E CB 0.140 29.694 29.700 -0.245 0.000 0.950 33 E HN 0.256 nan 8.360 nan 0.000 0.438 34 P HA -0.143 nan 4.420 nan 0.000 0.218 34 P C 1.357 178.583 177.300 -0.123 0.000 1.149 34 P CA 1.238 64.109 63.100 -0.383 0.000 0.817 34 P CB -0.091 31.220 31.700 -0.649 0.000 0.785 35 W N 0.246 121.496 121.300 -0.082 0.000 2.392 35 W HA -0.113 4.554 4.660 0.011 0.000 0.279 35 W C 1.164 177.658 176.519 -0.040 0.000 1.225 35 W CA 0.749 58.056 57.345 -0.063 0.000 1.233 35 W CB -1.482 27.938 29.460 -0.066 0.000 1.122 35 W HN 0.097 nan 8.180 nan 0.000 0.561 36 Q N 0.045 119.316 119.800 -0.882 0.000 2.167 36 Q HA -0.122 4.225 4.340 0.011 0.000 0.202 36 Q C 2.073 177.778 176.000 -0.493 0.000 0.970 36 Q CA 1.620 56.852 55.803 -0.952 0.000 0.855 36 Q CB -0.588 27.418 28.738 -1.219 0.000 0.911 36 Q HN 0.245 nan 8.270 nan 0.000 0.438 37 F N 0.474 120.229 119.950 -0.325 0.000 2.259 37 F HA -0.120 4.414 4.527 0.012 0.000 0.298 37 F C 2.465 178.179 175.800 -0.143 0.000 1.088 37 F CA 0.931 58.815 58.000 -0.194 0.000 1.358 37 F CB -0.131 38.851 39.000 -0.030 0.000 1.040 37 F HN -0.077 nan 8.300 nan 0.000 0.505 38 S N -0.193 115.552 115.700 0.075 0.000 2.399 38 S HA -0.187 4.290 4.470 0.011 0.000 0.231 38 S C 2.143 176.770 174.600 0.045 0.000 1.022 38 S CA 0.974 59.205 58.200 0.052 0.000 0.983 38 S CB -0.235 63.008 63.200 0.071 0.000 0.803 38 S HN 0.232 nan 8.310 nan 0.000 0.480 39 M N 1.069 120.681 119.600 0.020 0.000 2.067 39 M HA -0.037 4.450 4.480 0.011 0.000 0.260 39 M C 2.140 178.432 176.300 -0.012 0.000 1.069 39 M CA 1.429 56.737 55.300 0.014 0.000 1.117 39 M CB -1.379 31.186 32.600 -0.057 0.000 1.334 39 M HN 0.313 nan 8.290 nan 0.000 0.407 40 L N -0.227 120.904 121.223 -0.153 0.000 2.013 40 L HA -0.228 4.119 4.340 0.011 0.000 0.212 40 L C 2.781 179.725 176.870 0.123 0.000 1.073 40 L CA 1.481 56.228 54.840 -0.154 0.000 0.753 40 L CB -1.110 40.678 42.059 -0.452 0.000 0.890 40 L HN 0.297 nan 8.230 nan 0.000 0.432 41 A N 0.060 122.927 122.820 0.079 0.000 1.858 41 A HA -0.191 4.136 4.320 0.011 0.000 0.216 41 A C 2.566 180.243 177.584 0.155 0.000 1.190 41 A CA 1.920 54.020 52.037 0.106 0.000 0.617 41 A CB -0.880 18.142 19.000 0.037 0.000 0.827 41 A HN 0.409 nan 8.150 nan 0.000 0.443 42 A N -1.345 121.552 122.820 0.128 0.000 1.883 42 A HA -0.173 4.154 4.320 0.011 0.000 0.217 42 A C 2.174 179.925 177.584 0.278 0.000 1.186 42 A CA 1.938 54.067 52.037 0.154 0.000 0.624 42 A CB -0.975 18.090 19.000 0.109 0.000 0.822 42 A HN 0.816 nan 8.150 nan 0.000 0.444 43 Y N -0.057 120.309 120.300 0.110 0.000 2.070 43 Y HA -0.255 4.302 4.550 0.011 0.000 0.280 43 Y C 2.306 178.272 175.900 0.110 0.000 1.148 43 Y CA 2.329 60.493 58.100 0.106 0.000 1.125 43 Y CB -0.355 38.149 38.460 0.074 0.000 0.975 43 Y HN 0.232 nan 8.280 nan 0.000 0.492 44 M N -0.584 119.060 119.600 0.073 0.000 2.202 44 M HA -0.203 4.284 4.480 0.011 0.000 0.262 44 M C 2.179 178.448 176.300 -0.053 0.000 1.063 44 M CA 1.320 56.545 55.300 -0.125 0.000 1.097 44 M CB -1.805 30.813 32.600 0.031 0.000 1.382 44 M HN 0.504 nan 8.290 nan 0.000 0.413 45 F N 0.993 120.921 119.950 -0.037 0.000 2.084 45 F HA -0.170 4.364 4.527 0.012 0.000 0.296 45 F C 1.994 177.780 175.800 -0.024 0.000 1.111 45 F CA 1.522 59.517 58.000 -0.007 0.000 1.224 45 F CB -0.333 38.679 39.000 0.022 0.000 0.991 45 F HN 0.012 nan 8.300 nan 0.000 0.471 46 L N -0.091 121.150 121.223 0.031 0.000 2.083 46 L HA -0.233 4.114 4.340 0.011 0.000 0.209 46 L C 2.556 179.322 176.870 -0.174 0.000 1.083 46 L CA 0.989 55.792 54.840 -0.063 0.000 0.752 46 L CB -0.797 41.317 42.059 0.092 0.000 0.899 46 L HN 0.274 nan 8.230 nan 0.000 0.433 47 L N -0.322 120.758 121.223 -0.238 0.000 2.083 47 L HA -0.221 4.126 4.340 0.011 0.000 0.209 47 L C 2.460 179.263 176.870 -0.111 0.000 1.083 47 L CA 1.384 56.095 54.840 -0.214 0.000 0.752 47 L CB -0.201 41.629 42.059 -0.381 0.000 0.899 47 L HN 0.264 nan 8.230 nan 0.000 0.433 48 I N -0.853 119.626 120.570 -0.152 0.000 2.439 48 I HA -0.315 3.862 4.170 0.011 0.000 0.251 48 I C 2.497 178.505 176.117 -0.181 0.000 1.139 48 I CA 1.095 62.307 61.300 -0.146 0.000 1.438 48 I CB -0.060 37.838 38.000 -0.171 0.000 1.085 48 I HN 0.318 nan 8.210 nan 0.000 0.427 49 M N 0.142 119.569 119.600 -0.288 0.000 2.394 49 M HA -0.125 4.362 4.480 0.011 0.000 0.264 49 M C 1.922 178.167 176.300 -0.091 0.000 1.073 49 M CA 1.631 56.798 55.300 -0.221 0.000 1.111 49 M CB 0.270 32.653 32.600 -0.361 0.000 1.401 49 M HN 0.194 nan 8.290 nan 0.000 0.448 50 L N -1.357 119.815 121.223 -0.085 0.000 2.200 50 L HA 0.159 4.506 4.340 0.011 0.000 0.200 50 L C 2.467 179.313 176.870 -0.039 0.000 1.072 50 L CA 0.864 55.676 54.840 -0.047 0.000 0.787 50 L CB -0.756 41.283 42.059 -0.034 0.000 0.957 50 L HN 0.394 nan 8.230 nan 0.000 0.459 51 G N -0.278 108.498 108.800 -0.040 0.000 2.432 51 G HA2 -0.321 3.646 3.960 0.011 0.000 0.219 51 G HA3 -0.321 3.646 3.960 0.011 0.000 0.219 51 G C 1.404 176.292 174.900 -0.021 0.000 1.135 51 G CA 0.512 45.585 45.100 -0.044 0.000 0.767 51 G HN 0.254 nan 8.290 nan 0.000 0.550 52 F N 3.231 123.080 119.950 -0.168 0.000 2.039 52 F HA 0.048 4.581 4.527 0.011 0.000 0.294 52 F C 0.179 176.000 175.800 0.035 0.000 1.130 52 F CA 0.802 58.727 58.000 -0.125 0.000 1.189 52 F CB -1.194 37.712 39.000 -0.156 0.000 0.983 52 F HN 0.081 nan 8.300 nan 0.000 0.471 53 P HA -0.225 nan 4.420 nan 0.000 0.215 53 P C 2.277 179.458 177.300 -0.199 0.000 1.157 53 P CA 2.254 65.075 63.100 -0.464 0.000 0.874 53 P CB -0.248 31.305 31.700 -0.244 0.000 0.790 54 I N -0.225 120.283 120.570 -0.103 0.000 2.226 54 I HA -0.221 3.956 4.170 0.011 0.000 0.245 54 I C 2.426 178.540 176.117 -0.005 0.000 1.100 54 I CA 1.373 62.654 61.300 -0.033 0.000 1.374 54 I CB -0.634 37.359 38.000 -0.011 0.000 1.057 54 I HN -0.032 nan 8.210 nan 0.000 0.413 55 N N 0.178 118.873 118.700 -0.009 0.000 2.250 55 N HA -0.126 4.621 4.740 0.011 0.000 0.181 55 N C 1.805 177.346 175.510 0.051 0.000 1.017 55 N CA 1.065 54.128 53.050 0.022 0.000 0.866 55 N CB -0.141 38.357 38.487 0.018 0.000 0.985 55 N HN 0.245 nan 8.380 nan 0.000 0.429 56 F N 2.168 122.066 119.950 -0.086 0.000 2.163 56 F HA 0.022 4.556 4.527 0.012 0.000 0.297 56 F C 2.222 178.024 175.800 0.003 0.000 1.094 56 F CA 0.662 58.633 58.000 -0.047 0.000 1.290 56 F CB -0.381 38.483 39.000 -0.226 0.000 1.017 56 F HN -0.078 nan 8.300 nan 0.000 0.483 57 L N -0.344 120.832 121.223 -0.080 0.000 2.012 57 L HA -0.255 4.092 4.340 0.011 0.000 0.210 57 L C 2.255 179.115 176.870 -0.015 0.000 1.073 57 L CA 2.227 57.016 54.840 -0.085 0.000 0.748 57 L CB -0.903 41.131 42.059 -0.042 0.000 0.891 57 L HN 0.186 nan 8.230 nan 0.000 0.431 58 T N 0.498 115.100 114.554 0.080 0.000 2.665 58 T HA -0.258 4.099 4.350 0.011 0.000 0.268 58 T C 1.715 176.529 174.700 0.189 0.000 1.035 58 T CA 1.881 64.146 62.100 0.275 0.000 1.151 58 T CB -0.378 68.602 68.868 0.187 0.000 0.862 58 T HN 0.279 nan 8.240 nan 0.000 0.438 59 L N 0.106 121.325 121.223 -0.008 0.000 2.017 59 L HA -0.050 4.297 4.340 0.011 0.000 0.208 59 L C 2.155 178.951 176.870 -0.123 0.000 1.073 59 L CA 1.777 56.566 54.840 -0.086 0.000 0.745 59 L CB -0.980 40.978 42.059 -0.169 0.000 0.894 59 L HN 0.268 nan 8.230 nan 0.000 0.432 60 Y N -0.583 119.476 120.300 -0.402 0.000 2.145 60 Y HA -0.207 4.350 4.550 0.011 0.000 0.286 60 Y C 2.374 178.205 175.900 -0.115 0.000 1.145 60 Y CA 2.117 60.017 58.100 -0.334 0.000 1.148 60 Y CB -0.478 37.704 38.460 -0.464 0.000 0.981 60 Y HN 0.046 nan 8.280 nan 0.000 0.507 61 V N -0.538 119.484 119.914 0.180 0.000 2.295 61 V HA -0.348 3.778 4.120 0.011 0.000 0.246 61 V C 2.263 178.434 176.094 0.129 0.000 1.049 61 V CA 2.476 64.841 62.300 0.108 0.000 1.024 61 V CB -1.167 30.531 31.823 -0.207 0.000 0.648 61 V HN 0.476 nan 8.190 nan 0.000 0.447 62 T N -0.020 114.658 114.554 0.207 0.000 2.665 62 T HA -0.208 4.149 4.350 0.011 0.000 0.268 62 T C 1.897 176.627 174.700 0.050 0.000 1.035 62 T CA 1.846 64.056 62.100 0.184 0.000 1.151 62 T CB -0.336 68.603 68.868 0.118 0.000 0.862 62 T HN 0.281 nan 8.240 nan 0.000 0.438 63 V N 1.496 121.389 119.914 -0.034 0.000 2.270 63 V HA -0.204 3.923 4.120 0.011 0.000 0.245 63 V C 2.691 178.732 176.094 -0.088 0.000 1.043 63 V CA 2.047 64.288 62.300 -0.100 0.000 1.014 63 V CB -0.761 30.953 31.823 -0.182 0.000 0.645 63 V HN 0.516 nan 8.190 nan 0.000 0.447 64 Q N -0.168 119.566 119.800 -0.109 0.000 2.152 64 Q HA -0.211 4.136 4.340 0.011 0.000 0.206 64 Q C 0.861 176.813 176.000 -0.079 0.000 0.985 64 Q CA 1.443 57.183 55.803 -0.105 0.000 0.863 64 Q CB -0.131 28.576 28.738 -0.053 0.000 0.904 64 Q HN 0.698 nan 8.270 nan 0.000 0.422 65 H N 0.908 119.947 119.070 -0.051 0.000 2.908 65 H HA 0.069 4.632 4.556 0.011 0.000 0.269 65 H C 0.301 175.616 175.328 -0.021 0.000 1.303 65 H CA -0.438 55.593 56.048 -0.029 0.000 1.341 65 H CB 1.109 30.858 29.762 -0.022 0.000 1.519 65 H HN 0.101 nan 8.280 nan 0.000 0.505 66 K N 1.445 121.851 120.400 0.011 0.000 2.442 66 K HA -0.135 4.191 4.320 0.011 0.000 0.200 66 K C 1.369 177.992 176.600 0.037 0.000 1.045 66 K CA 0.939 57.230 56.287 0.008 0.000 0.937 66 K CB 0.212 32.701 32.500 -0.018 0.000 0.757 66 K HN 0.352 nan 8.250 nan 0.000 0.474 67 K N -0.358 120.081 120.400 0.066 0.000 2.354 67 K HA 0.170 4.497 4.320 0.011 0.000 0.194 67 K C 0.274 176.927 176.600 0.088 0.000 1.038 67 K CA 0.100 56.429 56.287 0.070 0.000 1.052 67 K CB 0.456 32.995 32.500 0.066 0.000 0.861 67 K HN 0.123 nan 8.250 nan 0.000 0.535 68 L N 3.150 124.435 121.223 0.103 0.000 2.388 68 L HA 0.092 4.439 4.340 0.011 0.000 0.252 68 L C 0.550 177.453 176.870 0.054 0.000 1.357 68 L CA 0.077 54.982 54.840 0.109 0.000 1.214 68 L CB -0.139 42.012 42.059 0.154 0.000 1.392 68 L HN -0.161 nan 8.230 nan 0.000 0.432 69 R N 0.185 120.745 120.500 0.099 0.000 2.659 69 R HA 0.162 4.509 4.340 0.011 0.000 0.418 69 R C 0.532 177.038 176.300 0.343 0.000 1.076 69 R CA -0.111 56.099 56.100 0.183 0.000 1.093 69 R CB 0.245 30.667 30.300 0.202 0.000 1.400 69 R HN 0.421 nan 8.270 nan 0.000 0.583 70 T N -2.473 112.227 114.554 0.244 0.000 2.816 70 T HA 0.274 4.631 4.350 0.011 0.000 0.282 70 T C -1.710 173.160 174.700 0.283 0.000 0.993 70 T CA -1.393 60.836 62.100 0.215 0.000 0.994 70 T CB 1.632 70.587 68.868 0.145 0.000 1.025 70 T HN -0.210 nan 8.240 nan 0.000 0.529 71 P HA -0.031 nan 4.420 nan 0.000 0.218 71 P C 1.595 178.953 177.300 0.097 0.000 1.148 71 P CA 0.330 63.467 63.100 0.062 0.000 0.822 71 P CB -0.035 31.597 31.700 -0.113 0.000 0.784 72 L N -0.468 120.797 121.223 0.070 0.000 2.072 72 L HA -0.055 4.291 4.340 0.011 0.000 0.205 72 L C 1.726 178.587 176.870 -0.016 0.000 1.079 72 L CA 1.891 56.739 54.840 0.013 0.000 0.752 72 L CB -1.205 40.871 42.059 0.028 0.000 0.906 72 L HN -0.114 nan 8.230 nan 0.000 0.436 73 N N -1.271 117.470 118.700 0.067 0.000 2.289 73 N HA -0.208 4.539 4.740 0.011 0.000 0.184 73 N C 1.746 177.206 175.510 -0.084 0.000 1.016 73 N CA 1.513 54.568 53.050 0.008 0.000 0.872 73 N CB -0.301 38.216 38.487 0.051 0.000 0.973 73 N HN 0.466 nan 8.380 nan 0.000 0.433 74 Y N 1.026 121.312 120.300 -0.023 0.000 2.130 74 Y HA 0.003 4.560 4.550 0.012 0.000 0.287 74 Y C 2.343 178.223 175.900 -0.032 0.000 1.124 74 Y CA 0.470 58.566 58.100 -0.007 0.000 1.118 74 Y CB -0.224 38.247 38.460 0.018 0.000 0.994 74 Y HN -0.075 nan 8.280 nan 0.000 0.497 75 I N -0.170 120.469 120.570 0.115 0.000 2.248 75 I HA -0.296 3.881 4.170 0.011 0.000 0.248 75 I C 2.051 178.112 176.117 -0.093 0.000 1.107 75 I CA 1.687 63.000 61.300 0.020 0.000 1.373 75 I CB -1.168 36.822 38.000 -0.017 0.000 1.055 75 I HN 0.273 nan 8.210 nan 0.000 0.418 76 L N -0.753 120.328 121.223 -0.236 0.000 2.313 76 L HA -0.112 4.234 4.340 0.011 0.000 0.214 76 L C 2.199 178.910 176.870 -0.264 0.000 1.119 76 L CA 0.444 55.038 54.840 -0.410 0.000 0.809 76 L CB -0.370 41.093 42.059 -0.994 0.000 0.933 76 L HN 0.161 nan 8.230 nan 0.000 0.449 77 L N -0.189 120.939 121.223 -0.159 0.000 2.072 77 L HA -0.140 4.206 4.340 0.011 0.000 0.205 77 L C 2.179 179.052 176.870 0.005 0.000 1.079 77 L CA 1.603 56.396 54.840 -0.079 0.000 0.752 77 L CB -0.824 41.180 42.059 -0.091 0.000 0.906 77 L HN 0.317 nan 8.230 nan 0.000 0.436 78 N N -0.480 118.253 118.700 0.056 0.000 2.043 78 N HA -0.224 4.523 4.740 0.011 0.000 0.193 78 N C 1.719 177.292 175.510 0.105 0.000 1.037 78 N CA 1.890 55.041 53.050 0.168 0.000 0.851 78 N CB -0.349 38.254 38.487 0.194 0.000 1.027 78 N HN 0.252 nan 8.380 nan 0.000 0.422 79 L N 0.660 121.878 121.223 -0.009 0.000 2.079 79 L HA 0.008 4.355 4.340 0.011 0.000 0.210 79 L C 2.384 179.228 176.870 -0.043 0.000 1.081 79 L CA 1.719 56.524 54.840 -0.059 0.000 0.752 79 L CB -1.705 40.275 42.059 -0.131 0.000 0.896 79 L HN 0.319 nan 8.230 nan 0.000 0.433 80 A N -1.174 121.622 122.820 -0.040 0.000 1.930 80 A HA -0.119 4.208 4.320 0.011 0.000 0.217 80 A C 2.404 180.003 177.584 0.026 0.000 1.175 80 A CA 1.674 53.699 52.037 -0.020 0.000 0.627 80 A CB -0.687 18.302 19.000 -0.019 0.000 0.815 80 A HN 0.224 nan 8.150 nan 0.000 0.443 81 V N -0.191 119.771 119.914 0.081 0.000 2.307 81 V HA -0.204 3.923 4.120 0.011 0.000 0.245 81 V C 3.040 179.262 176.094 0.213 0.000 1.045 81 V CA 1.832 64.208 62.300 0.127 0.000 1.024 81 V CB -1.256 30.714 31.823 0.246 0.000 0.651 81 V HN 0.585 nan 8.190 nan 0.000 0.449 82 A N -0.066 122.921 122.820 0.278 0.000 1.972 82 A HA -0.243 4.084 4.320 0.011 0.000 0.219 82 A C 1.914 179.560 177.584 0.103 0.000 1.169 82 A CA 2.019 54.206 52.037 0.250 0.000 0.635 82 A CB -0.550 18.434 19.000 -0.025 0.000 0.810 82 A HN 0.554 nan 8.150 nan 0.000 0.446 83 D N -0.259 120.139 120.400 -0.004 0.000 2.224 83 D HA -0.021 4.626 4.640 0.011 0.000 0.205 83 D C 1.798 178.006 176.300 -0.153 0.000 0.965 83 D CA 0.677 54.611 54.000 -0.109 0.000 0.852 83 D CB -0.203 40.528 40.800 -0.114 0.000 0.947 83 D HN 0.451 nan 8.370 nan 0.000 0.494 84 L N -0.527 120.649 121.223 -0.079 0.000 2.240 84 L HA -0.054 4.293 4.340 0.011 0.000 0.211 84 L C 1.959 178.743 176.870 -0.143 0.000 1.106 84 L CA 0.395 55.186 54.840 -0.081 0.000 0.793 84 L CB -0.127 41.955 42.059 0.039 0.000 0.927 84 L HN -0.071 nan 8.230 nan 0.000 0.446 85 F N -0.309 119.600 119.950 -0.069 0.000 2.206 85 F HA -0.145 4.389 4.527 0.011 0.000 0.298 85 F C 2.426 177.951 175.800 -0.457 0.000 1.090 85 F CA 1.158 59.021 58.000 -0.228 0.000 1.323 85 F CB -0.423 38.565 39.000 -0.020 0.000 1.028 85 F HN -0.015 nan 8.300 nan 0.000 0.492 86 M N -0.796 118.683 119.600 -0.202 0.000 2.059 86 M HA -0.214 4.273 4.480 0.011 0.000 0.259 86 M C 2.209 177.968 176.300 -0.901 0.000 1.072 86 M CA 1.557 56.549 55.300 -0.513 0.000 1.117 86 M CB -0.882 31.329 32.600 -0.648 0.000 1.320 86 M HN -0.060 nan 8.290 nan 0.000 0.408 87 V N 0.136 119.525 119.914 -0.876 0.000 2.233 87 V HA -0.276 3.851 4.120 0.011 0.000 0.247 87 V C 2.128 177.907 176.094 -0.525 0.000 1.050 87 V CA 2.134 63.970 62.300 -0.774 0.000 1.010 87 V CB -0.807 30.562 31.823 -0.757 0.000 0.637 87 V HN 0.270 nan 8.190 nan 0.000 0.444 88 F N 0.935 120.742 119.950 -0.239 0.000 2.270 88 F HA 0.194 4.728 4.527 0.011 0.000 0.295 88 F C 2.339 178.009 175.800 -0.216 0.000 1.087 88 F CA 0.892 58.774 58.000 -0.198 0.000 1.365 88 F CB -1.352 37.510 39.000 -0.230 0.000 1.056 88 F HN 0.154 nan 8.300 nan 0.000 0.506 89 G N -0.395 108.242 108.800 -0.272 0.000 2.434 89 G HA2 -0.046 3.921 3.960 0.011 0.000 0.214 89 G HA3 -0.046 3.921 3.960 0.011 0.000 0.214 89 G C 1.920 176.822 174.900 0.003 0.000 1.202 89 G CA 0.991 45.693 45.100 -0.664 0.000 0.788 89 G HN 0.493 nan 8.290 nan 0.000 0.539 90 G N -0.946 107.937 108.800 0.140 0.000 2.728 90 G HA2 0.201 4.168 3.960 0.011 0.000 0.203 90 G HA3 0.201 4.168 3.960 0.011 0.000 0.203 90 G C 1.362 176.519 174.900 0.428 0.000 1.073 90 G CA 0.029 45.355 45.100 0.377 0.000 0.778 90 G HN 0.187 nan 8.290 nan 0.000 0.553 91 F N 3.080 123.048 119.950 0.031 0.000 2.269 91 F HA -0.049 4.485 4.527 0.011 0.000 0.301 91 F C 3.023 178.851 175.800 0.046 0.000 1.082 91 F CA 1.253 59.249 58.000 -0.007 0.000 1.360 91 F CB -1.016 37.922 39.000 -0.104 0.000 1.041 91 F HN 0.210 nan 8.300 nan 0.000 0.512 92 T N -4.068 110.647 114.554 0.268 0.000 2.821 92 T HA -0.139 4.218 4.350 0.011 0.000 0.267 92 T C 1.970 176.849 174.700 0.299 0.000 1.046 92 T CA 1.805 64.044 62.100 0.231 0.000 1.139 92 T CB -0.907 68.073 68.868 0.187 0.000 0.871 92 T HN 0.142 nan 8.240 nan 0.000 0.454 93 T N 1.632 116.383 114.554 0.328 0.000 2.896 93 T HA -0.039 4.318 4.350 0.011 0.000 0.263 93 T C 2.261 177.167 174.700 0.344 0.000 1.050 93 T CA 1.653 64.008 62.100 0.424 0.000 1.140 93 T CB -0.721 68.431 68.868 0.475 0.000 0.877 93 T HN 0.636 nan 8.240 nan 0.000 0.457 94 T N 1.412 116.121 114.554 0.259 0.000 2.915 94 T HA -0.029 4.328 4.350 0.011 0.000 0.269 94 T C 1.885 176.667 174.700 0.136 0.000 1.071 94 T CA 0.788 62.972 62.100 0.140 0.000 1.132 94 T CB -0.302 68.572 68.868 0.010 0.000 0.878 94 T HN 0.191 nan 8.240 nan 0.000 0.479 95 L N -0.228 121.095 121.223 0.165 0.000 2.131 95 L HA 0.225 4.572 4.340 0.011 0.000 0.206 95 L C 2.055 179.008 176.870 0.138 0.000 1.087 95 L CA 1.558 56.491 54.840 0.156 0.000 0.767 95 L CB -1.123 41.042 42.059 0.177 0.000 0.917 95 L HN 0.361 nan 8.230 nan 0.000 0.441 96 Y N 0.212 120.565 120.300 0.089 0.000 2.224 96 Y HA -0.214 4.343 4.550 0.011 0.000 0.289 96 Y C 2.333 178.226 175.900 -0.012 0.000 1.146 96 Y CA 2.295 60.439 58.100 0.073 0.000 1.182 96 Y CB -0.500 38.078 38.460 0.196 0.000 0.983 96 Y HN 0.214 nan 8.280 nan 0.000 0.524 97 T N -0.976 113.576 114.554 -0.003 0.000 2.812 97 T HA -0.145 4.212 4.350 0.011 0.000 0.264 97 T C 2.110 176.686 174.700 -0.208 0.000 1.042 97 T CA 1.563 63.505 62.100 -0.262 0.000 1.140 97 T CB -0.384 68.143 68.868 -0.569 0.000 0.870 97 T HN 0.284 nan 8.240 nan 0.000 0.445 98 S N 1.420 117.081 115.700 -0.065 0.000 2.383 98 S HA 0.028 4.505 4.470 0.011 0.000 0.229 98 S C 1.972 176.565 174.600 -0.012 0.000 1.030 98 S CA 0.832 59.063 58.200 0.051 0.000 1.002 98 S CB -0.464 62.792 63.200 0.094 0.000 0.829 98 S HN 0.356 nan 8.310 nan 0.000 0.467 99 L N 0.374 121.482 121.223 -0.193 0.000 2.265 99 L HA -0.104 4.243 4.340 0.011 0.000 0.215 99 L C 1.894 178.441 176.870 -0.539 0.000 1.117 99 L CA 1.011 55.623 54.840 -0.381 0.000 0.782 99 L CB -0.349 41.369 42.059 -0.568 0.000 0.914 99 L HN 0.422 nan 8.230 nan 0.000 0.441 100 H N -1.292 117.611 119.070 -0.278 0.000 2.827 100 H HA 0.216 4.779 4.556 0.011 0.000 0.269 100 H C 1.631 176.837 175.328 -0.202 0.000 1.031 100 H CA 0.804 56.694 56.048 -0.263 0.000 1.202 100 H CB 0.965 30.422 29.762 -0.509 0.000 1.511 100 H HN 0.312 nan 8.280 nan 0.000 0.517 101 G N 1.114 109.806 108.800 -0.180 0.000 2.148 101 G HA2 -0.283 3.684 3.960 0.011 0.000 0.254 101 G HA3 -0.283 3.684 3.960 0.011 0.000 0.254 101 G C -0.150 174.607 174.900 -0.238 0.000 0.981 101 G CA 0.814 45.589 45.100 -0.542 0.000 0.670 101 G HN 0.605 nan 8.290 nan 0.000 0.528 102 Y N -3.993 116.133 120.300 -0.291 0.000 2.810 102 Y HA 0.601 5.158 4.550 0.011 0.000 0.355 102 Y C -1.021 174.759 175.900 -0.199 0.000 1.211 102 Y CA -3.056 54.900 58.100 -0.241 0.000 1.112 102 Y CB 0.112 38.436 38.460 -0.227 0.000 1.383 102 Y HN 0.097 nan 8.280 nan 0.000 0.458 103 F N 3.329 123.231 119.950 -0.081 0.000 2.679 103 F HA 0.263 4.797 4.527 0.011 0.000 0.351 103 F C 1.702 177.420 175.800 -0.137 0.000 1.279 103 F CA 0.284 58.277 58.000 -0.012 0.000 1.227 103 F CB 0.455 39.630 39.000 0.292 0.000 1.623 103 F HN 0.650 nan 8.300 nan 0.000 0.666 104 V N 0.402 119.944 119.914 -0.621 0.000 2.380 104 V HA -0.292 3.835 4.120 0.011 0.000 0.251 104 V C 1.756 177.800 176.094 -0.083 0.000 1.063 104 V CA 1.821 63.786 62.300 -0.559 0.000 1.055 104 V CB -0.915 30.448 31.823 -0.767 0.000 0.657 104 V HN 0.402 nan 8.190 nan 0.000 0.455 105 F N 2.677 122.761 119.950 0.224 0.000 2.795 105 F HA 0.563 5.097 4.527 0.011 0.000 0.303 105 F C 1.840 177.758 175.800 0.196 0.000 1.186 105 F CA -0.018 58.095 58.000 0.189 0.000 1.415 105 F CB -1.328 37.775 39.000 0.171 0.000 1.106 105 F HN 0.561 nan 8.300 nan 0.000 0.558 106 G N 1.702 110.762 108.800 0.433 0.000 2.622 106 G HA2 -0.296 3.671 3.960 0.011 0.000 0.272 106 G HA3 -0.296 3.671 3.960 0.011 0.000 0.272 106 G C -1.209 173.645 174.900 -0.077 0.000 1.308 106 G CA -0.157 45.074 45.100 0.218 0.000 0.919 106 G HN 0.188 nan 8.290 nan 0.000 0.565 107 P HA -0.144 nan 4.420 nan 0.000 0.218 107 P C 1.761 178.991 177.300 -0.117 0.000 1.146 107 P CA 2.578 65.385 63.100 -0.489 0.000 0.820 107 P CB -0.379 31.015 31.700 -0.511 0.000 0.778 108 T N -0.252 114.280 114.554 -0.038 0.000 2.708 108 T HA -0.077 4.279 4.350 0.011 0.000 0.266 108 T C 2.188 176.945 174.700 0.095 0.000 1.037 108 T CA 1.842 63.953 62.100 0.019 0.000 1.146 108 T CB -1.230 67.649 68.868 0.018 0.000 0.865 108 T HN 0.206 nan 8.240 nan 0.000 0.435 109 G N -0.052 108.899 108.800 0.252 0.000 2.432 109 G HA2 -0.245 3.722 3.960 0.011 0.000 0.219 109 G HA3 -0.245 3.722 3.960 0.011 0.000 0.219 109 G C 1.949 177.019 174.900 0.283 0.000 1.135 109 G CA 0.973 46.334 45.100 0.434 0.000 0.767 109 G HN 0.590 nan 8.290 nan 0.000 0.550 110 c N 0.499 119.046 118.600 -0.088 0.000 2.450 110 c HA 0.054 4.631 4.570 0.011 0.000 0.279 110 c C 2.666 176.681 174.090 -0.125 0.000 1.335 110 c CA 0.996 57.045 56.329 -0.467 0.000 1.749 110 c CB -1.028 41.251 42.510 -0.384 0.000 1.963 110 c HN 0.409 nan 8.230 nan 0.000 0.501 111 N N 0.803 119.481 118.700 -0.037 0.000 2.171 111 N HA -0.011 4.736 4.740 0.011 0.000 0.184 111 N C 1.752 177.184 175.510 -0.129 0.000 1.021 111 N CA 1.232 54.244 53.050 -0.065 0.000 0.854 111 N CB -0.428 38.062 38.487 0.005 0.000 0.994 111 N HN 0.524 nan 8.380 nan 0.000 0.426 112 L N 1.276 122.519 121.223 0.033 0.000 1.994 112 L HA -0.133 4.214 4.340 0.011 0.000 0.208 112 L C 2.541 179.552 176.870 0.234 0.000 1.071 112 L CA 1.151 56.101 54.840 0.183 0.000 0.745 112 L CB -0.450 41.781 42.059 0.287 0.000 0.892 112 L HN 0.091 nan 8.230 nan 0.000 0.431 113 E N 0.554 120.891 120.200 0.228 0.000 2.033 113 E HA -0.215 4.142 4.350 0.011 0.000 0.199 113 E C 2.061 178.696 176.600 0.059 0.000 1.011 113 E CA 1.790 58.342 56.400 0.255 0.000 0.815 113 E CB -0.406 29.547 29.700 0.421 0.000 0.755 113 E HN 0.468 nan 8.360 nan 0.000 0.451 114 G N 0.169 108.852 108.800 -0.195 0.000 2.414 114 G HA2 -0.273 3.694 3.960 0.011 0.000 0.215 114 G HA3 -0.273 3.694 3.960 0.011 0.000 0.215 114 G C 1.599 176.058 174.900 -0.735 0.000 1.188 114 G CA 0.707 45.492 45.100 -0.525 0.000 0.783 114 G HN 0.333 nan 8.290 nan 0.000 0.537 115 F N 1.014 120.311 119.950 -1.089 0.000 2.065 115 F HA -0.047 4.487 4.527 0.012 0.000 0.298 115 F C 2.278 177.824 175.800 -0.424 0.000 1.112 115 F CA 1.426 59.007 58.000 -0.698 0.000 1.212 115 F CB -0.389 38.206 39.000 -0.676 0.000 0.975 115 F HN 0.104 nan 8.300 nan 0.000 0.476 116 F N 0.376 120.206 119.950 -0.200 0.000 2.234 116 F HA -0.012 4.521 4.527 0.011 0.000 0.299 116 F C 2.514 178.185 175.800 -0.215 0.000 1.087 116 F CA 1.007 58.863 58.000 -0.240 0.000 1.340 116 F CB -1.423 37.577 39.000 -0.001 0.000 1.031 116 F HN 0.088 nan 8.300 nan 0.000 0.500 117 A N -0.790 122.055 122.820 0.042 0.000 1.929 117 A HA -0.099 4.228 4.320 0.011 0.000 0.216 117 A C 2.243 179.810 177.584 -0.028 0.000 1.176 117 A CA 1.970 54.054 52.037 0.079 0.000 0.628 117 A CB -1.109 17.969 19.000 0.130 0.000 0.816 117 A HN 0.313 nan 8.150 nan 0.000 0.444 118 T N 0.226 114.699 114.554 -0.135 0.000 2.732 118 T HA -0.050 4.307 4.350 0.011 0.000 0.261 118 T C 1.866 176.384 174.700 -0.305 0.000 1.040 118 T CA 1.123 63.116 62.100 -0.179 0.000 1.145 118 T CB -0.385 68.454 68.868 -0.047 0.000 0.866 118 T HN 0.317 nan 8.240 nan 0.000 0.427 119 L N 0.666 121.598 121.223 -0.485 0.000 2.013 119 L HA -0.159 4.188 4.340 0.011 0.000 0.212 119 L C 2.748 179.388 176.870 -0.384 0.000 1.073 119 L CA 1.915 56.418 54.840 -0.562 0.000 0.753 119 L CB -0.963 40.577 42.059 -0.866 0.000 0.890 119 L HN 0.426 nan 8.230 nan 0.000 0.432 120 G N -1.290 107.362 108.800 -0.246 0.000 2.421 120 G HA2 -0.211 3.756 3.960 0.011 0.000 0.216 120 G HA3 -0.211 3.756 3.960 0.011 0.000 0.216 120 G C 1.456 176.284 174.900 -0.121 0.000 1.171 120 G CA 0.652 45.661 45.100 -0.151 0.000 0.775 120 G HN 0.537 nan 8.290 nan 0.000 0.543 121 G N 0.274 108.989 108.800 -0.142 0.000 2.418 121 G HA2 -0.103 3.864 3.960 0.011 0.000 0.217 121 G HA3 -0.103 3.864 3.960 0.011 0.000 0.217 121 G C 1.662 176.389 174.900 -0.287 0.000 1.158 121 G CA 0.969 45.894 45.100 -0.293 0.000 0.771 121 G HN 0.342 nan 8.290 nan 0.000 0.545 122 E N 0.239 120.254 120.200 -0.309 0.000 2.208 122 E HA 0.031 4.388 4.350 0.011 0.000 0.193 122 E C 2.517 179.040 176.600 -0.128 0.000 0.988 122 E CA 0.247 56.511 56.400 -0.227 0.000 0.828 122 E CB -0.054 29.533 29.700 -0.189 0.000 0.763 122 E HN 0.508 nan 8.360 nan 0.000 0.478 123 I N 0.583 121.025 120.570 -0.215 0.000 2.546 123 I HA -0.184 3.993 4.170 0.011 0.000 0.255 123 I C 2.296 178.324 176.117 -0.149 0.000 1.163 123 I CA 0.672 61.820 61.300 -0.253 0.000 1.457 123 I CB -0.120 37.580 38.000 -0.500 0.000 1.092 123 I HN -0.018 nan 8.210 nan 0.000 0.434 124 A N 0.790 123.544 122.820 -0.110 0.000 1.873 124 A HA -0.197 4.130 4.320 0.011 0.000 0.215 124 A C 2.212 179.672 177.584 -0.206 0.000 1.186 124 A CA 1.285 53.294 52.037 -0.047 0.000 0.616 124 A CB -0.785 18.318 19.000 0.171 0.000 0.823 124 A HN 0.350 nan 8.150 nan 0.000 0.442 125 L N -1.230 119.772 121.223 -0.369 0.000 2.012 125 L HA -0.145 4.202 4.340 0.011 0.000 0.210 125 L C 2.199 178.716 176.870 -0.589 0.000 1.073 125 L CA 2.032 56.395 54.840 -0.796 0.000 0.748 125 L CB -0.851 40.737 42.059 -0.786 0.000 0.891 125 L HN 0.592 nan 8.230 nan 0.000 0.431 126 W N -0.808 120.341 121.300 -0.251 0.000 2.436 126 W HA -0.073 4.593 4.660 0.010 0.000 0.284 126 W C 2.682 179.146 176.519 -0.092 0.000 1.225 126 W CA 0.937 58.175 57.345 -0.179 0.000 1.271 126 W CB -0.401 28.867 29.460 -0.319 0.000 1.114 126 W HN 0.050 nan 8.180 nan 0.000 0.559 127 S N 0.617 116.355 115.700 0.064 0.000 2.447 127 S HA -0.099 4.378 4.470 0.011 0.000 0.233 127 S C 1.720 176.316 174.600 -0.007 0.000 1.006 127 S CA 0.796 59.023 58.200 0.045 0.000 0.957 127 S CB -0.311 62.879 63.200 -0.016 0.000 0.773 127 S HN 0.215 nan 8.310 nan 0.000 0.507 128 L N 0.513 121.673 121.223 -0.105 0.000 2.179 128 L HA -0.003 4.344 4.340 0.011 0.000 0.208 128 L C 2.124 178.935 176.870 -0.099 0.000 1.096 128 L CA 0.624 55.373 54.840 -0.152 0.000 0.779 128 L CB -0.382 41.487 42.059 -0.318 0.000 0.922 128 L HN 0.207 nan 8.230 nan 0.000 0.443 129 V N -0.845 119.047 119.914 -0.037 0.000 2.358 129 V HA -0.208 3.919 4.120 0.011 0.000 0.246 129 V C 2.417 178.570 176.094 0.098 0.000 1.047 129 V CA 1.242 63.572 62.300 0.050 0.000 1.035 129 V CB -0.167 31.787 31.823 0.218 0.000 0.658 129 V HN 0.178 nan 8.190 nan 0.000 0.452 130 V N -0.273 119.733 119.914 0.153 0.000 2.287 130 V HA -0.248 3.879 4.120 0.011 0.000 0.248 130 V C 2.410 178.500 176.094 -0.006 0.000 1.053 130 V CA 1.729 64.079 62.300 0.083 0.000 1.027 130 V CB -0.658 31.245 31.823 0.133 0.000 0.646 130 V HN 0.371 nan 8.190 nan 0.000 0.447 131 L N 0.541 121.758 121.223 -0.010 0.000 2.012 131 L HA -0.131 4.216 4.340 0.011 0.000 0.210 131 L C 2.674 179.546 176.870 0.004 0.000 1.073 131 L CA 2.260 57.083 54.840 -0.029 0.000 0.748 131 L CB -1.603 40.436 42.059 -0.032 0.000 0.891 131 L HN 0.304 nan 8.230 nan 0.000 0.431 132 A N -0.300 122.525 122.820 0.008 0.000 1.892 132 A HA -0.223 4.104 4.320 0.011 0.000 0.218 132 A C 2.182 179.828 177.584 0.103 0.000 1.188 132 A CA 1.911 53.972 52.037 0.040 0.000 0.631 132 A CB -0.627 18.373 19.000 -0.000 0.000 0.822 132 A HN 0.292 nan 8.150 nan 0.000 0.447 133 I N -0.208 120.412 120.570 0.083 0.000 2.094 133 I HA -0.187 3.990 4.170 0.011 0.000 0.234 133 I C 2.498 178.739 176.117 0.208 0.000 1.063 133 I CA 1.585 62.971 61.300 0.144 0.000 1.328 133 I CB -1.691 36.357 38.000 0.079 0.000 1.058 133 I HN 0.480 nan 8.210 nan 0.000 0.400 134 E N 1.121 121.337 120.200 0.027 0.000 2.108 134 E HA -0.320 4.037 4.350 0.011 0.000 0.203 134 E C 2.351 179.050 176.600 0.165 0.000 1.022 134 E CA 1.979 58.330 56.400 -0.081 0.000 0.823 134 E CB -0.111 29.321 29.700 -0.447 0.000 0.744 134 E HN 0.206 nan 8.360 nan 0.000 0.456 135 R N -0.424 120.145 120.500 0.115 0.000 2.083 135 R HA -0.195 4.151 4.340 0.011 0.000 0.237 135 R C 2.378 178.781 176.300 0.173 0.000 1.137 135 R CA 1.916 58.094 56.100 0.131 0.000 0.951 135 R CB -1.065 29.301 30.300 0.110 0.000 0.851 135 R HN 0.327 nan 8.270 nan 0.000 0.434 136 Y N -0.122 120.239 120.300 0.102 0.000 2.089 136 Y HA -0.172 4.381 4.550 0.005 0.000 0.282 136 Y C 2.024 178.006 175.900 0.135 0.000 1.139 136 Y CA 1.934 60.091 58.100 0.096 0.000 1.123 136 Y CB -0.581 37.929 38.460 0.084 0.000 0.980 136 Y HN -0.110 nan 8.280 nan 0.000 0.493 137 V N 0.327 120.403 119.914 0.269 0.000 2.439 137 V HA -0.353 3.774 4.120 0.011 0.000 0.253 137 V C 2.425 178.593 176.094 0.124 0.000 1.074 137 V CA 2.037 64.469 62.300 0.221 0.000 1.076 137 V CB -1.178 30.947 31.823 0.503 0.000 0.664 137 V HN 0.584 nan 8.190 nan 0.000 0.461 138 V N -3.283 116.732 119.914 0.168 0.000 2.446 138 V HA -0.027 4.100 4.120 0.011 0.000 0.244 138 V C 2.089 178.181 176.094 -0.003 0.000 1.039 138 V CA 1.454 63.818 62.300 0.107 0.000 1.045 138 V CB -0.337 31.577 31.823 0.151 0.000 0.681 138 V HN 0.227 nan 8.190 nan 0.000 0.459 139 V N 0.310 120.197 119.914 -0.046 0.000 2.221 139 V HA -0.205 3.922 4.120 0.011 0.000 0.240 139 V C 2.622 178.610 176.094 -0.177 0.000 1.041 139 V CA 2.492 64.739 62.300 -0.089 0.000 0.991 139 V CB -0.782 31.002 31.823 -0.066 0.000 0.634 139 V HN 0.669 nan 8.190 nan 0.000 0.450 140 C N -0.071 119.006 119.300 -0.372 0.000 2.525 140 C HA 0.098 4.565 4.460 0.011 0.000 0.279 140 C C 1.314 176.104 174.990 -0.334 0.000 1.437 140 C CA -0.686 58.079 59.018 -0.422 0.000 1.704 140 C CB -2.130 25.156 27.740 -0.756 0.000 1.672 140 C HN 0.584 nan 8.230 nan 0.000 0.582 141 K N 0.973 121.227 120.400 -0.242 0.000 4.892 141 K HA -0.241 4.086 4.320 0.011 0.000 0.344 141 K C -1.784 174.771 176.600 -0.076 0.000 0.694 141 K CA -0.025 56.199 56.287 -0.105 0.000 0.860 141 K CB 0.210 32.683 32.500 -0.045 0.000 2.037 141 K HN 0.300 nan 8.250 nan 0.000 0.334 142 P HA -0.117 nan 4.420 nan 0.000 0.217 142 P C -0.010 177.284 177.300 -0.009 0.000 1.151 142 P CA 1.076 64.177 63.100 0.002 0.000 0.828 142 P CB 0.247 31.978 31.700 0.052 0.000 0.788 143 M N -1.674 117.921 119.600 -0.009 0.000 2.471 143 M HA 0.200 4.687 4.480 0.011 0.000 0.309 143 M C 0.983 177.300 176.300 0.029 0.000 1.186 143 M CA 0.288 55.593 55.300 0.007 0.000 1.008 143 M CB 0.592 33.216 32.600 0.039 0.000 1.551 143 M HN -0.408 nan 8.290 nan 0.000 0.477 144 S N 1.412 117.129 115.700 0.028 0.000 2.582 144 S HA 0.229 4.706 4.470 0.011 0.000 0.234 144 S C 0.020 174.638 174.600 0.029 0.000 0.961 144 S CA -0.248 57.965 58.200 0.022 0.000 0.953 144 S CB -0.680 62.528 63.200 0.013 0.000 0.800 144 S HN 0.750 nan 8.310 nan 0.000 0.471 145 N N -0.007 118.725 118.700 0.054 0.000 2.706 145 N HA 0.003 4.750 4.740 0.011 0.000 0.219 145 N C -0.899 174.659 175.510 0.081 0.000 1.336 145 N CA -0.346 52.731 53.050 0.045 0.000 1.663 145 N CB -0.935 37.572 38.487 0.033 0.000 1.373 145 N HN 0.238 nan 8.380 nan 0.000 0.619 146 F N 2.013 121.917 119.950 -0.077 0.000 2.470 146 F HA 0.717 5.251 4.527 0.011 0.000 0.329 146 F C -0.156 175.558 175.800 -0.142 0.000 1.072 146 F CA -0.579 57.351 58.000 -0.118 0.000 0.989 146 F CB 1.639 40.534 39.000 -0.175 0.000 1.193 146 F HN 0.131 nan 8.300 nan 0.000 0.481 147 R N 4.831 124.493 120.500 -1.396 0.000 2.535 147 R HA 0.327 4.674 4.340 0.011 0.000 0.274 147 R C -2.003 173.608 176.300 -1.149 0.000 1.090 147 R CA -0.671 54.847 56.100 -0.971 0.000 0.930 147 R CB 0.962 31.013 30.300 -0.416 0.000 1.223 147 R HN 0.592 nan 8.270 nan 0.000 0.441 148 F N 2.429 122.111 119.950 -0.447 0.000 2.502 148 F HA 0.263 4.797 4.527 0.011 0.000 0.371 148 F C 1.400 177.019 175.800 -0.302 0.000 1.083 148 F CA 0.884 58.868 58.000 -0.026 0.000 1.174 148 F CB 0.927 40.009 39.000 0.137 0.000 1.096 148 F HN 0.598 nan 8.300 nan 0.000 0.545 149 G N 2.804 111.234 108.800 -0.617 0.000 2.588 149 G HA2 0.147 4.114 3.960 0.011 0.000 0.281 149 G HA3 0.147 4.114 3.960 0.011 0.000 0.281 149 G C 0.619 175.317 174.900 -0.338 0.000 1.236 149 G CA -0.453 44.369 45.100 -0.463 0.000 0.969 149 G HN 0.693 nan 8.290 nan 0.000 0.504 150 E N -0.010 120.041 120.200 -0.248 0.000 2.204 150 E HA -0.146 4.211 4.350 0.011 0.000 0.194 150 E C 2.357 178.741 176.600 -0.360 0.000 0.989 150 E CA 1.025 57.224 56.400 -0.335 0.000 0.824 150 E CB 0.100 29.745 29.700 -0.091 0.000 0.756 150 E HN 0.571 nan 8.360 nan 0.000 0.477 151 N N 0.756 119.321 118.700 -0.225 0.000 2.043 151 N HA -0.246 4.501 4.740 0.011 0.000 0.193 151 N C 1.477 176.992 175.510 0.009 0.000 1.037 151 N CA 1.752 54.746 53.050 -0.093 0.000 0.851 151 N CB -1.005 37.457 38.487 -0.041 0.000 1.027 151 N HN 0.452 nan 8.380 nan 0.000 0.422 152 H N 1.078 120.154 119.070 0.011 0.000 2.289 152 H HA -0.007 4.556 4.556 0.012 0.000 0.296 152 H C 2.298 177.605 175.328 -0.035 0.000 1.091 152 H CA 1.353 57.455 56.048 0.091 0.000 1.274 152 H CB -0.140 29.831 29.762 0.348 0.000 1.364 152 H HN 0.443 nan 8.280 nan 0.000 0.490 153 A N 1.319 124.089 122.820 -0.083 0.000 1.917 153 A HA -0.185 4.142 4.320 0.011 0.000 0.219 153 A C 2.368 179.840 177.584 -0.187 0.000 1.182 153 A CA 1.740 53.612 52.037 -0.275 0.000 0.633 153 A CB -0.781 17.729 19.000 -0.818 0.000 0.819 153 A HN 0.376 nan 8.150 nan 0.000 0.448 154 I N -0.806 119.633 120.570 -0.218 0.000 2.830 154 I HA -0.204 3.973 4.170 0.011 0.000 0.263 154 I C 2.332 178.489 176.117 0.067 0.000 1.230 154 I CA 0.540 61.827 61.300 -0.022 0.000 1.480 154 I CB -0.308 37.683 38.000 -0.016 0.000 1.095 154 I HN 0.273 nan 8.210 nan 0.000 0.455 155 M N 0.448 120.092 119.600 0.073 0.000 2.134 155 M HA 0.015 4.502 4.480 0.011 0.000 0.262 155 M C 2.501 178.892 176.300 0.152 0.000 1.076 155 M CA 1.664 57.031 55.300 0.112 0.000 1.143 155 M CB -1.855 30.813 32.600 0.113 0.000 1.346 155 M HN 0.262 nan 8.290 nan 0.000 0.421 156 G N -0.018 108.859 108.800 0.127 0.000 2.446 156 G HA2 -0.125 3.842 3.960 0.011 0.000 0.217 156 G HA3 -0.125 3.842 3.960 0.011 0.000 0.217 156 G C 1.684 176.751 174.900 0.279 0.000 1.168 156 G CA 1.028 46.241 45.100 0.188 0.000 0.771 156 G HN 0.322 nan 8.290 nan 0.000 0.551 157 V N 1.521 121.567 119.914 0.221 0.000 2.332 157 V HA -0.153 3.974 4.120 0.011 0.000 0.248 157 V C 3.326 179.632 176.094 0.354 0.000 1.055 157 V CA 2.079 64.549 62.300 0.284 0.000 1.038 157 V CB -0.788 31.204 31.823 0.281 0.000 0.651 157 V HN 0.487 nan 8.190 nan 0.000 0.450 158 A N -0.588 122.391 122.820 0.266 0.000 1.972 158 A HA -0.225 4.102 4.320 0.011 0.000 0.219 158 A C 2.083 179.822 177.584 0.258 0.000 1.169 158 A CA 1.903 54.080 52.037 0.234 0.000 0.635 158 A CB -0.657 18.433 19.000 0.149 0.000 0.810 158 A HN 0.585 nan 8.150 nan 0.000 0.446 159 F N 2.112 122.118 119.950 0.093 0.000 2.146 159 F HA -0.158 4.377 4.527 0.013 0.000 0.298 159 F C 2.571 178.350 175.800 -0.034 0.000 1.096 159 F CA 2.323 60.327 58.000 0.008 0.000 1.275 159 F CB -0.816 38.176 39.000 -0.013 0.000 1.008 159 F HN 0.303 nan 8.300 nan 0.000 0.480 160 T N -2.788 111.671 114.554 -0.159 0.000 2.833 160 T HA -0.262 4.095 4.350 0.011 0.000 0.269 160 T C 1.744 176.257 174.700 -0.312 0.000 1.054 160 T CA 1.480 63.389 62.100 -0.318 0.000 1.135 160 T CB -1.221 67.609 68.868 -0.064 0.000 0.869 160 T HN 0.505 nan 8.240 nan 0.000 0.466 161 W N 0.903 122.111 121.300 -0.153 0.000 2.518 161 W HA 0.237 4.903 4.660 0.011 0.000 0.273 161 W C 2.490 178.923 176.519 -0.143 0.000 1.247 161 W CA -0.044 57.239 57.345 -0.103 0.000 1.288 161 W CB -0.309 29.134 29.460 -0.027 0.000 1.107 161 W HN 0.082 nan 8.180 nan 0.000 0.586 162 V N 0.068 119.993 119.914 0.018 0.000 2.323 162 V HA -0.297 3.830 4.120 0.011 0.000 0.244 162 V C 2.244 178.218 176.094 -0.199 0.000 1.041 162 V CA 1.348 63.621 62.300 -0.045 0.000 1.025 162 V CB -0.726 31.073 31.823 -0.039 0.000 0.656 162 V HN 0.045 nan 8.190 nan 0.000 0.451 163 M N 0.324 119.598 119.600 -0.544 0.000 2.117 163 M HA -0.092 4.395 4.480 0.011 0.000 0.262 163 M C 2.393 178.443 176.300 -0.416 0.000 1.065 163 M CA 2.221 57.050 55.300 -0.785 0.000 1.114 163 M CB -1.624 29.670 32.600 -2.177 0.000 1.361 163 M HN 0.393 nan 8.290 nan 0.000 0.408 164 A N 0.075 122.702 122.820 -0.322 0.000 1.930 164 A HA -0.079 4.248 4.320 0.011 0.000 0.217 164 A C 2.217 179.712 177.584 -0.148 0.000 1.175 164 A CA 1.021 52.946 52.037 -0.186 0.000 0.627 164 A CB -0.602 18.229 19.000 -0.283 0.000 0.815 164 A HN 0.355 nan 8.150 nan 0.000 0.443 165 L N -0.599 120.594 121.223 -0.050 0.000 2.093 165 L HA -0.117 4.230 4.340 0.011 0.000 0.208 165 L C 2.945 179.882 176.870 0.110 0.000 1.085 165 L CA 1.847 56.742 54.840 0.092 0.000 0.755 165 L CB -1.556 40.599 42.059 0.161 0.000 0.904 165 L HN 0.460 nan 8.230 nan 0.000 0.435 166 A N -1.535 121.324 122.820 0.065 0.000 2.076 166 A HA -0.260 4.067 4.320 0.011 0.000 0.220 166 A C 2.520 180.251 177.584 0.244 0.000 1.160 166 A CA 1.781 53.928 52.037 0.183 0.000 0.653 166 A CB -0.815 18.314 19.000 0.215 0.000 0.801 166 A HN 0.565 nan 8.150 nan 0.000 0.455 167 C N -2.376 116.897 119.300 -0.046 0.000 2.535 167 C HA 0.552 5.019 4.460 0.011 0.000 0.310 167 C C 2.963 178.066 174.990 0.188 0.000 1.344 167 C CA 0.865 59.824 59.018 -0.098 0.000 1.831 167 C CB -0.620 26.665 27.740 -0.759 0.000 2.284 167 C HN 0.636 nan 8.230 nan 0.000 0.523 168 A N 0.310 123.196 122.820 0.110 0.000 1.935 168 A HA 0.384 4.711 4.320 0.011 0.000 0.214 168 A C 2.320 180.183 177.584 0.465 0.000 1.178 168 A CA 1.536 53.707 52.037 0.224 0.000 0.640 168 A CB -0.850 18.072 19.000 -0.130 0.000 0.825 168 A HN 0.729 nan 8.150 nan 0.000 0.447 169 A N 0.365 123.428 122.820 0.405 0.000 1.929 169 A HA 0.120 4.447 4.320 0.011 0.000 0.216 169 A C 0.114 177.798 177.584 0.167 0.000 1.176 169 A CA 1.332 53.541 52.037 0.288 0.000 0.628 169 A CB -1.422 17.702 19.000 0.207 0.000 0.816 169 A HN 0.409 nan 8.150 nan 0.000 0.444 170 P HA -0.164 nan 4.420 nan 0.000 0.216 170 P C -1.457 175.821 177.300 -0.037 0.000 1.157 170 P CA 1.909 65.128 63.100 0.198 0.000 0.880 170 P CB -0.954 31.052 31.700 0.510 0.000 0.791 171 P HA -0.089 nan 4.420 nan 0.000 0.226 171 P C 0.985 178.161 177.300 -0.207 0.000 1.146 171 P CA 1.134 63.929 63.100 -0.508 0.000 0.773 171 P CB -0.513 30.544 31.700 -1.072 0.000 0.772 172 L N -1.774 119.422 121.223 -0.046 0.000 2.567 172 L HA 0.066 4.412 4.340 0.011 0.000 0.225 172 L C 1.135 177.988 176.870 -0.028 0.000 1.119 172 L CA 0.347 55.180 54.840 -0.012 0.000 0.871 172 L CB 0.027 42.050 42.059 -0.061 0.000 1.036 172 L HN -0.094 nan 8.230 nan 0.000 0.459 173 V N -4.101 115.804 119.914 -0.014 0.000 2.841 173 V HA 0.670 4.797 4.120 0.011 0.000 0.363 173 V C 0.786 176.894 176.094 0.023 0.000 1.330 173 V CA 0.085 62.386 62.300 0.002 0.000 1.207 173 V CB 0.063 31.890 31.823 0.008 0.000 1.318 173 V HN 0.310 nan 8.190 nan 0.000 0.603 174 G N -0.686 108.129 108.800 0.024 0.000 2.194 174 G HA2 -0.286 3.681 3.960 0.011 0.000 0.236 174 G HA3 -0.286 3.681 3.960 0.011 0.000 0.236 174 G C -0.395 174.588 174.900 0.138 0.000 0.987 174 G CA 0.152 45.284 45.100 0.053 0.000 0.635 174 G HN 0.947 nan 8.290 nan 0.000 0.520 175 W N 1.864 123.089 121.300 -0.124 0.000 2.296 175 W HA 0.662 5.328 4.660 0.011 0.000 0.316 175 W C 0.650 176.959 176.519 -0.350 0.000 1.022 175 W CA -0.192 57.076 57.345 -0.128 0.000 1.324 175 W CB 0.487 29.931 29.460 -0.026 0.000 1.227 175 W HN 1.057 nan 8.180 nan 0.000 0.409 176 S N 3.288 118.899 115.700 -0.149 0.000 3.569 176 S HA -0.187 4.290 4.470 0.011 0.000 0.635 176 S C -0.377 174.017 174.600 -0.343 0.000 2.396 176 S CA 1.472 59.440 58.200 -0.386 0.000 2.612 176 S CB -0.694 61.908 63.200 -0.996 0.000 0.331 176 S HN 1.114 nan 8.310 nan 0.000 1.764 177 R N -0.771 119.470 120.500 -0.431 0.000 2.765 177 R HA 0.551 4.898 4.340 0.011 0.000 0.277 177 R C -2.022 174.040 176.300 -0.396 0.000 1.028 177 R CA -1.065 54.829 56.100 -0.343 0.000 0.860 177 R CB -0.167 30.073 30.300 -0.100 0.000 1.270 177 R HN 0.521 nan 8.270 nan 0.000 0.484 178 Y N 0.871 121.134 120.300 -0.061 0.000 2.308 178 Y HA 0.657 5.214 4.550 0.011 0.000 0.329 178 Y C 0.392 176.309 175.900 0.028 0.000 1.111 178 Y CA -0.594 57.492 58.100 -0.022 0.000 1.179 178 Y CB 1.408 39.864 38.460 -0.007 0.000 1.201 178 Y HN 0.468 nan 8.280 nan 0.000 0.483 179 I N 5.708 126.403 120.570 0.207 0.000 2.722 179 I HA 0.421 4.598 4.170 0.011 0.000 0.295 179 I C -2.636 173.573 176.117 0.154 0.000 1.161 179 I CA -2.849 58.557 61.300 0.177 0.000 1.032 179 I CB 2.764 40.847 38.000 0.139 0.000 1.244 179 I HN 0.363 nan 8.210 nan 0.000 0.421 180 P HA 0.129 nan 4.420 nan 0.000 0.269 180 P C -1.446 175.955 177.300 0.169 0.000 1.209 180 P CA 0.217 63.421 63.100 0.174 0.000 0.776 180 P CB 0.569 32.351 31.700 0.136 0.000 0.876 181 E N 0.268 120.629 120.200 0.267 0.000 2.369 181 E HA 0.510 4.867 4.350 0.011 0.000 0.270 181 E C 0.612 177.379 176.600 0.278 0.000 0.909 181 E CA -0.904 55.664 56.400 0.280 0.000 0.775 181 E CB 1.523 31.489 29.700 0.443 0.000 1.270 181 E HN 0.619 nan 8.360 nan 0.000 0.445 182 G N 1.378 110.349 108.800 0.285 0.000 2.596 182 G HA2 -0.398 3.569 3.960 0.011 0.000 0.304 182 G HA3 -0.398 3.569 3.960 0.011 0.000 0.304 182 G C 0.722 175.685 174.900 0.106 0.000 1.189 182 G CA 0.713 45.942 45.100 0.215 0.000 0.986 182 G HN 0.567 nan 8.290 nan 0.000 0.548 183 M N 1.457 121.046 119.600 -0.019 0.000 2.682 183 M HA 0.111 4.598 4.480 0.011 0.000 0.235 183 M C 0.968 177.274 176.300 0.010 0.000 1.114 183 M CA 1.433 56.651 55.300 -0.137 0.000 1.053 183 M CB -0.088 32.182 32.600 -0.549 0.000 1.599 183 M HN 0.509 nan 8.290 nan 0.000 0.520 184 Q N -2.387 117.470 119.800 0.095 0.000 2.504 184 Q HA -0.221 4.126 4.340 0.011 0.000 0.274 184 Q C 0.366 176.468 176.000 0.170 0.000 1.103 184 Q CA 0.699 56.592 55.803 0.151 0.000 0.962 184 Q CB -2.881 25.885 28.738 0.045 0.000 1.322 184 Q HN 0.614 nan 8.270 nan 0.000 0.500 185 C N 0.023 119.424 119.300 0.169 0.000 3.183 185 C HA 0.270 4.737 4.460 0.011 0.000 0.285 185 C C 1.286 176.382 174.990 0.176 0.000 1.313 185 C CA 0.526 59.551 59.018 0.012 0.000 1.711 185 C CB 0.064 27.869 27.740 0.107 0.000 2.135 185 C HN 0.622 nan 8.230 nan 0.000 0.651 186 S N -1.165 114.797 115.700 0.436 0.000 2.634 186 S HA 0.767 5.244 4.470 0.011 0.000 0.296 186 S C -1.095 173.813 174.600 0.513 0.000 1.104 186 S CA -0.506 57.941 58.200 0.411 0.000 0.920 186 S CB 1.410 64.711 63.200 0.167 0.000 1.111 186 S HN 0.252 nan 8.310 nan 0.000 0.493 187 c N 0.854 119.674 118.600 0.367 0.000 2.482 187 c HA 0.954 5.531 4.570 0.011 0.000 0.317 187 c C 0.806 175.067 174.090 0.285 0.000 1.197 187 c CA 0.010 56.499 56.329 0.267 0.000 1.432 187 c CB 0.840 43.399 42.510 0.082 0.000 2.062 187 c HN 1.247 nan 8.230 nan 0.000 0.471 188 G N 2.322 111.344 108.800 0.370 0.000 3.176 188 G HA2 0.686 4.653 3.960 0.011 0.000 0.272 188 G HA3 0.686 4.653 3.960 0.011 0.000 0.272 188 G C -0.643 174.430 174.900 0.289 0.000 1.349 188 G CA -0.452 44.911 45.100 0.439 0.000 0.953 188 G HN 0.512 nan 8.290 nan 0.000 0.559 189 I N 0.437 121.022 120.570 0.026 0.000 3.138 189 I HA 0.171 4.347 4.170 0.011 0.000 0.288 189 I C -0.181 175.554 176.117 -0.637 0.000 1.148 189 I CA -0.371 60.707 61.300 -0.371 0.000 1.315 189 I CB 1.136 38.975 38.000 -0.267 0.000 1.426 189 I HN 0.300 nan 8.210 nan 0.000 0.615 190 D N 2.309 122.441 120.400 -0.447 0.000 2.428 190 D HA 0.155 4.802 4.640 0.011 0.000 0.221 190 D C 0.008 176.206 176.300 -0.169 0.000 1.123 190 D CA -0.116 53.761 54.000 -0.204 0.000 0.869 190 D CB 0.237 41.019 40.800 -0.030 0.000 1.032 190 D HN 0.256 nan 8.370 nan 0.000 0.506 191 Y N 1.995 122.382 120.300 0.146 0.000 2.467 191 Y HA 0.121 4.678 4.550 0.011 0.000 0.250 191 Y C 1.056 176.908 175.900 -0.080 0.000 1.155 191 Y CA -0.329 57.812 58.100 0.068 0.000 1.249 191 Y CB -0.302 38.074 38.460 -0.140 0.000 1.146 191 Y HN 0.349 nan 8.280 nan 0.000 0.524 192 Y N 0.730 121.141 120.300 0.185 0.000 2.262 192 Y HA 0.061 4.618 4.550 0.012 0.000 0.295 192 Y C 1.431 177.241 175.900 -0.149 0.000 1.121 192 Y CA 0.572 58.663 58.100 -0.015 0.000 1.144 192 Y CB -0.358 38.050 38.460 -0.087 0.000 1.043 192 Y HN -0.056 nan 8.280 nan 0.000 0.528 193 T N -2.717 111.900 114.554 0.105 0.000 2.912 193 T HA 0.367 4.724 4.350 0.011 0.000 0.288 193 T C -2.442 172.331 174.700 0.121 0.000 1.030 193 T CA -2.389 59.748 62.100 0.061 0.000 1.020 193 T CB 2.284 71.195 68.868 0.072 0.000 1.056 193 T HN -0.244 nan 8.240 nan 0.000 0.480 194 P HA 0.085 nan 4.420 nan 0.000 0.245 194 P C 0.385 177.793 177.300 0.181 0.000 1.206 194 P CA 0.009 63.186 63.100 0.128 0.000 0.781 194 P CB -0.407 31.334 31.700 0.069 0.000 0.994 195 H N 1.261 120.372 119.070 0.067 0.000 1.432 195 H HA -0.190 4.373 4.556 0.011 0.000 0.323 195 H C 0.622 175.994 175.328 0.075 0.000 0.734 195 H CA 0.073 56.158 56.048 0.062 0.000 1.107 195 H CB -0.242 29.554 29.762 0.056 0.000 1.415 195 H HN 0.324 nan 8.280 nan 0.000 0.230 196 E N 2.786 122.978 120.200 -0.014 0.000 2.118 196 E HA -0.233 4.124 4.350 0.011 0.000 0.195 196 E C 1.964 178.483 176.600 -0.135 0.000 0.992 196 E CA 1.037 57.419 56.400 -0.030 0.000 0.804 196 E CB -0.019 29.676 29.700 -0.010 0.000 0.741 196 E HN 0.731 nan 8.360 nan 0.000 0.458 197 E N -0.020 119.977 120.200 -0.339 0.000 2.233 197 E HA -0.216 4.141 4.350 0.011 0.000 0.199 197 E C 1.361 177.802 176.600 -0.264 0.000 1.004 197 E CA 1.258 57.442 56.400 -0.360 0.000 0.819 197 E CB 0.100 29.470 29.700 -0.549 0.000 0.738 197 E HN 0.063 nan 8.360 nan 0.000 0.478 198 T N -1.019 113.387 114.554 -0.247 0.000 3.111 198 T HA 0.109 4.466 4.350 0.011 0.000 0.284 198 T C -0.641 174.157 174.700 0.164 0.000 0.983 198 T CA 0.183 62.288 62.100 0.008 0.000 0.900 198 T CB -0.123 68.823 68.868 0.131 0.000 1.132 198 T HN 0.297 nan 8.240 nan 0.000 0.531 199 N N 2.308 121.096 118.700 0.146 0.000 2.708 199 N HA -0.146 4.601 4.740 0.011 0.000 0.255 199 N C 0.300 176.026 175.510 0.360 0.000 1.046 199 N CA 0.439 53.660 53.050 0.285 0.000 0.715 199 N CB -1.025 37.683 38.487 0.369 0.000 0.895 199 N HN 0.306 nan 8.380 nan 0.000 0.545 200 N N 0.801 119.643 118.700 0.236 0.000 2.109 200 N HA -0.082 4.665 4.740 0.011 0.000 0.188 200 N C 1.353 177.019 175.510 0.259 0.000 1.034 200 N CA 1.077 54.242 53.050 0.191 0.000 0.846 200 N CB -0.024 38.575 38.487 0.186 0.000 1.010 200 N HN 0.468 nan 8.380 nan 0.000 0.425 201 E N 0.716 121.108 120.200 0.319 0.000 2.130 201 E HA -0.152 4.204 4.350 0.011 0.000 0.196 201 E C 1.947 178.765 176.600 0.365 0.000 0.998 201 E CA 1.481 58.142 56.400 0.435 0.000 0.806 201 E CB -0.287 29.626 29.700 0.355 0.000 0.738 201 E HN 0.493 nan 8.360 nan 0.000 0.459 202 S N 0.771 116.686 115.700 0.359 0.000 2.368 202 S HA -0.144 4.333 4.470 0.011 0.000 0.224 202 S C 1.979 176.780 174.600 0.335 0.000 1.029 202 S CA 0.695 59.133 58.200 0.398 0.000 0.988 202 S CB -0.733 62.772 63.200 0.509 0.000 0.838 202 S HN 0.270 nan 8.310 nan 0.000 0.462 203 F N 2.845 122.765 119.950 -0.049 0.000 2.134 203 F HA -0.069 4.465 4.527 0.012 0.000 0.299 203 F C 2.226 177.876 175.800 -0.251 0.000 1.097 203 F CA 1.268 58.847 58.000 -0.702 0.000 1.264 203 F CB -0.440 37.770 39.000 -1.317 0.000 1.001 203 F HN 0.038 nan 8.300 nan 0.000 0.479 204 V N 0.793 120.695 119.914 -0.020 0.000 2.392 204 V HA -0.324 3.803 4.120 0.011 0.000 0.249 204 V C 2.309 178.355 176.094 -0.079 0.000 1.059 204 V CA 2.180 64.398 62.300 -0.137 0.000 1.051 204 V CB -0.605 30.940 31.823 -0.463 0.000 0.658 204 V HN 0.390 nan 8.190 nan 0.000 0.455 205 I N -1.143 119.435 120.570 0.013 0.000 2.500 205 I HA -0.192 3.985 4.170 0.011 0.000 0.252 205 I C 2.370 178.551 176.117 0.106 0.000 1.142 205 I CA 1.351 62.737 61.300 0.144 0.000 1.451 205 I CB -0.386 37.739 38.000 0.209 0.000 1.093 205 I HN 0.425 nan 8.210 nan 0.000 0.430 206 Y N 1.313 121.550 120.300 -0.105 0.000 2.293 206 Y HA -0.232 4.325 4.550 0.011 0.000 0.291 206 Y C 2.370 178.132 175.900 -0.230 0.000 1.137 206 Y CA 1.580 59.592 58.100 -0.146 0.000 1.202 206 Y CB -0.148 38.188 38.460 -0.208 0.000 0.990 206 Y HN 0.099 nan 8.280 nan 0.000 0.537 207 M N -1.564 117.634 119.600 -0.670 0.000 2.248 207 M HA -0.056 4.431 4.480 0.011 0.000 0.265 207 M C 1.207 177.312 176.300 -0.325 0.000 1.079 207 M CA 1.536 56.442 55.300 -0.656 0.000 1.150 207 M CB -0.261 31.929 32.600 -0.684 0.000 1.366 207 M HN 0.255 nan 8.290 nan 0.000 0.433 208 F N -0.127 119.744 119.950 -0.131 0.000 2.502 208 F HA -0.068 4.465 4.527 0.011 0.000 0.298 208 F C 1.918 177.764 175.800 0.076 0.000 1.111 208 F CA 0.773 58.798 58.000 0.043 0.000 1.445 208 F CB -0.321 38.720 39.000 0.069 0.000 1.081 208 F HN -0.017 nan 8.300 nan 0.000 0.558 209 V N -1.961 118.025 119.914 0.121 0.000 2.490 209 V HA -0.082 4.045 4.120 0.011 0.000 0.238 209 V C 2.070 178.124 176.094 -0.067 0.000 1.056 209 V CA 0.848 63.175 62.300 0.045 0.000 1.075 209 V CB -0.407 31.447 31.823 0.051 0.000 0.746 209 V HN -0.021 nan 8.190 nan 0.000 0.479 210 V N -0.023 119.756 119.914 -0.225 0.000 2.453 210 V HA -0.115 4.012 4.120 0.011 0.000 0.247 210 V C 1.300 177.100 176.094 -0.491 0.000 1.048 210 V CA 1.447 63.508 62.300 -0.398 0.000 1.049 210 V CB -0.684 30.714 31.823 -0.708 0.000 0.672 210 V HN 0.627 nan 8.190 nan 0.000 0.457 211 H N -2.029 116.969 119.070 -0.120 0.000 2.476 211 H HA 0.376 4.939 4.556 0.012 0.000 0.256 211 H C 0.155 175.438 175.328 -0.076 0.000 1.321 211 H CA -0.047 55.937 56.048 -0.107 0.000 1.056 211 H CB 0.748 30.416 29.762 -0.156 0.000 1.643 211 H HN 0.429 nan 8.280 nan 0.000 0.541 212 F N -0.350 119.478 119.950 -0.203 0.000 1.846 212 F HA -0.009 4.526 4.527 0.013 0.000 0.241 212 F C 0.883 176.635 175.800 -0.081 0.000 1.280 212 F CA -0.154 57.770 58.000 -0.127 0.000 1.195 212 F CB -0.587 38.410 39.000 -0.003 0.000 2.104 212 F HN 0.004 nan 8.300 nan 0.000 0.103 213 I N 2.190 122.608 120.570 -0.254 0.000 2.113 213 I HA -0.339 3.837 4.170 0.011 0.000 0.242 213 I C 2.244 178.232 176.117 -0.216 0.000 1.064 213 I CA 2.410 63.502 61.300 -0.346 0.000 1.320 213 I CB -0.512 37.401 38.000 -0.144 0.000 1.028 213 I HN 0.321 nan 8.210 nan 0.000 0.406 214 I N 0.522 121.013 120.570 -0.132 0.000 2.090 214 I HA -0.200 3.977 4.170 0.011 0.000 0.236 214 I C -0.337 175.709 176.117 -0.119 0.000 1.064 214 I CA 1.750 62.999 61.300 -0.086 0.000 1.324 214 I CB -1.638 36.346 38.000 -0.027 0.000 1.044 214 I HN 0.127 nan 8.210 nan 0.000 0.399 215 P HA -0.176 nan 4.420 nan 0.000 0.217 215 P C 1.766 178.902 177.300 -0.274 0.000 1.148 215 P CA 1.155 64.046 63.100 -0.349 0.000 0.828 215 P CB 0.056 31.254 31.700 -0.838 0.000 0.783 216 L N -1.106 119.968 121.223 -0.249 0.000 2.017 216 L HA -0.133 4.214 4.340 0.011 0.000 0.208 216 L C 2.337 179.244 176.870 0.063 0.000 1.073 216 L CA 1.763 56.514 54.840 -0.148 0.000 0.745 216 L CB -1.527 40.466 42.059 -0.110 0.000 0.894 216 L HN 0.017 nan 8.230 nan 0.000 0.432 217 I N -1.228 119.375 120.570 0.056 0.000 2.127 217 I HA -0.320 3.857 4.170 0.011 0.000 0.241 217 I C 2.512 178.719 176.117 0.149 0.000 1.075 217 I CA 0.968 62.344 61.300 0.126 0.000 1.334 217 I CB -0.475 37.538 38.000 0.022 0.000 1.040 217 I HN 0.005 nan 8.210 nan 0.000 0.405 218 V N 1.315 121.264 119.914 0.058 0.000 2.231 218 V HA -0.336 3.791 4.120 0.011 0.000 0.248 218 V C 2.344 178.481 176.094 0.073 0.000 1.054 218 V CA 2.340 64.685 62.300 0.076 0.000 1.015 218 V CB -0.503 31.341 31.823 0.035 0.000 0.638 218 V HN 0.334 nan 8.190 nan 0.000 0.444 219 I N -1.239 119.293 120.570 -0.064 0.000 2.151 219 I HA -0.286 3.891 4.170 0.011 0.000 0.243 219 I C 2.342 178.362 176.117 -0.162 0.000 1.080 219 I CA 1.906 63.096 61.300 -0.183 0.000 1.339 219 I CB -0.449 37.308 38.000 -0.404 0.000 1.039 219 I HN 0.224 nan 8.210 nan 0.000 0.409 220 F N 0.144 120.123 119.950 0.048 0.000 2.084 220 F HA -0.185 4.348 4.527 0.010 0.000 0.296 220 F C 2.337 178.237 175.800 0.166 0.000 1.111 220 F CA 1.428 59.484 58.000 0.094 0.000 1.224 220 F CB -1.045 37.989 39.000 0.057 0.000 0.991 220 F HN -0.048 nan 8.300 nan 0.000 0.471 221 F N 0.114 120.198 119.950 0.223 0.000 2.043 221 F HA -0.336 4.194 4.527 0.006 0.000 0.297 221 F C 2.789 178.646 175.800 0.096 0.000 1.121 221 F CA 1.952 60.026 58.000 0.123 0.000 1.199 221 F CB -0.938 38.087 39.000 0.041 0.000 0.968 221 F HN 0.121 nan 8.300 nan 0.000 0.478 222 C N 0.341 119.637 119.300 -0.007 0.000 2.396 222 C HA -0.300 4.167 4.460 0.011 0.000 0.279 222 C C 2.668 177.642 174.990 -0.027 0.000 1.229 222 C CA 1.639 60.587 59.018 -0.116 0.000 1.801 222 C CB -1.942 25.802 27.740 0.007 0.000 2.050 222 C HN 0.714 nan 8.230 nan 0.000 0.491 223 Y N 1.719 121.979 120.300 -0.068 0.000 2.163 223 Y HA 0.112 4.672 4.550 0.016 0.000 0.288 223 Y C 2.353 178.230 175.900 -0.038 0.000 1.136 223 Y CA 1.837 59.930 58.100 -0.012 0.000 1.147 223 Y CB -1.054 37.432 38.460 0.044 0.000 0.987 223 Y HN 0.250 nan 8.280 nan 0.000 0.509 224 G N 0.069 108.791 108.800 -0.129 0.000 2.615 224 G HA2 -0.183 3.783 3.960 0.011 0.000 0.213 224 G HA3 -0.183 3.783 3.960 0.011 0.000 0.213 224 G C 1.255 175.971 174.900 -0.306 0.000 1.135 224 G CA 0.790 45.732 45.100 -0.263 0.000 0.772 224 G HN 0.394 nan 8.290 nan 0.000 0.542 225 Q N -0.490 119.141 119.800 -0.281 0.000 2.178 225 Q HA 0.158 4.505 4.340 0.011 0.000 0.195 225 Q C 1.543 177.527 176.000 -0.027 0.000 0.960 225 Q CA 0.291 56.029 55.803 -0.108 0.000 0.843 225 Q CB -0.477 28.295 28.738 0.057 0.000 0.927 225 Q HN 0.389 nan 8.270 nan 0.000 0.487 226 L N 1.547 122.746 121.223 -0.041 0.000 2.930 226 L HA 0.032 4.379 4.340 0.011 0.000 0.250 226 L C 1.409 178.168 176.870 -0.186 0.000 1.320 226 L CA 0.389 55.199 54.840 -0.051 0.000 1.163 226 L CB -0.415 41.664 42.059 0.035 0.000 1.542 226 L HN -0.018 nan 8.230 nan 0.000 0.428 227 V N -1.163 118.629 119.914 -0.203 0.000 2.743 227 V HA -0.025 4.102 4.120 0.011 0.000 0.237 227 V C 1.770 177.845 176.094 -0.032 0.000 1.113 227 V CA 0.663 62.825 62.300 -0.229 0.000 1.141 227 V CB 0.177 31.835 31.823 -0.274 0.000 0.873 227 V HN 0.416 nan 8.190 nan 0.000 0.486 228 F N 1.543 121.422 119.950 -0.118 0.000 2.259 228 F HA 0.063 4.595 4.527 0.008 0.000 0.298 228 F C 1.652 177.418 175.800 -0.057 0.000 1.088 228 F CA 1.746 59.703 58.000 -0.071 0.000 1.358 228 F CB -0.493 38.475 39.000 -0.055 0.000 1.040 228 F HN 0.212 nan 8.300 nan 0.000 0.505 229 T N -0.074 114.425 114.554 -0.092 0.000 4.536 229 T HA 0.071 4.428 4.350 0.011 0.000 0.337 229 T C 0.032 174.646 174.700 -0.144 0.000 1.148 229 T CA -0.020 61.978 62.100 -0.170 0.000 0.923 229 T CB -0.435 68.385 68.868 -0.081 0.000 1.977 229 T HN -0.170 nan 8.240 nan 0.000 0.477 230 V N 2.464 122.324 119.914 -0.091 0.000 2.625 230 V HA 0.042 4.169 4.120 0.011 0.000 0.305 230 V C 0.030 176.100 176.094 -0.041 0.000 1.055 230 V CA 0.926 63.192 62.300 -0.057 0.000 1.209 230 V CB -0.508 31.302 31.823 -0.022 0.000 0.877 230 V HN 0.487 nan 8.190 nan 0.000 0.489 231 K N 4.465 124.846 120.400 -0.032 0.000 2.306 231 K HA 0.441 4.768 4.320 0.011 0.000 0.236 231 K C 0.878 177.494 176.600 0.027 0.000 1.013 231 K CA -0.773 55.509 56.287 -0.008 0.000 0.857 231 K CB 1.663 34.149 32.500 -0.023 0.000 1.214 231 K HN 0.644 nan 8.250 nan 0.000 0.449 232 E N 0.558 120.792 120.200 0.056 0.000 2.204 232 E HA -0.133 4.224 4.350 0.011 0.000 0.195 232 E C 0.208 176.833 176.600 0.041 0.000 0.990 232 E CA 0.568 57.007 56.400 0.065 0.000 0.821 232 E CB -0.056 29.696 29.700 0.086 0.000 0.750 232 E HN 0.525 nan 8.360 nan 0.000 0.477 233 A N 1.719 124.556 122.820 0.027 0.000 2.618 233 A HA 0.311 4.638 4.320 0.011 0.000 0.293 233 A C 0.048 177.639 177.584 0.011 0.000 1.413 233 A CA 0.293 52.340 52.037 0.017 0.000 1.074 233 A CB -0.402 18.602 19.000 0.006 0.000 1.087 233 A HN 0.188 nan 8.150 nan 0.000 0.553 234 A N 2.713 125.543 122.820 0.017 0.000 2.271 234 A HA 0.740 5.067 4.320 0.011 0.000 0.317 234 A C 0.648 178.239 177.584 0.012 0.000 1.245 234 A CA 0.126 52.171 52.037 0.014 0.000 0.857 234 A CB 0.543 19.556 19.000 0.022 0.000 1.175 234 A HN 1.587 nan 8.150 nan 0.000 0.512 235 A N 2.248 125.072 122.820 0.006 0.000 3.033 235 A HA 0.662 4.989 4.320 0.011 0.000 0.223 235 A C 0.744 178.332 177.584 0.007 0.000 1.797 235 A CA -0.058 51.982 52.037 0.005 0.000 0.856 235 A CB -0.006 18.994 19.000 0.001 0.000 1.798 235 A HN 0.922 nan 8.150 nan 0.000 0.629 236 Q N -1.063 118.740 119.800 0.005 0.000 2.270 236 Q HA 0.431 4.778 4.340 0.011 0.000 0.167 236 Q C -1.050 174.953 176.000 0.005 0.000 1.023 236 Q CA -0.842 54.965 55.803 0.006 0.000 1.070 236 Q CB -0.288 28.453 28.738 0.005 0.000 1.504 236 Q HN 0.530 nan 8.270 nan 0.000 0.536 237 Q N 1.580 121.382 119.800 0.005 0.000 2.436 237 Q HA -0.098 4.248 4.340 0.011 0.000 0.326 237 Q C -0.798 175.204 176.000 0.003 0.000 1.079 237 Q CA 1.069 56.875 55.803 0.004 0.000 1.049 237 Q CB -0.208 28.533 28.738 0.004 0.000 1.047 237 Q HN 0.536 nan 8.270 nan 0.000 0.386 238 Q N 0.880 120.682 119.800 0.003 0.000 3.177 238 Q HA -0.253 4.094 4.340 0.011 0.000 0.038 238 Q C -0.782 175.216 176.000 -0.002 0.000 1.678 238 Q CA 0.638 56.441 55.803 0.000 0.000 0.268 238 Q CB -0.086 28.652 28.738 -0.001 0.000 0.584 238 Q HN 0.855 nan 8.270 nan 0.000 0.322 239 E N 1.304 121.501 120.200 -0.005 0.000 2.514 239 E HA 0.289 4.646 4.350 0.011 0.000 0.215 239 E C -0.100 176.491 176.600 -0.015 0.000 0.946 239 E CA 0.791 57.186 56.400 -0.010 0.000 1.038 239 E CB 0.797 30.491 29.700 -0.010 0.000 1.069 239 E HN 0.532 nan 8.360 nan 0.000 0.503 240 S N -1.193 114.500 115.700 -0.012 0.000 4.487 240 S HA 0.448 4.925 4.470 0.011 0.000 0.061 240 S C -1.151 173.443 174.600 -0.010 0.000 0.856 240 S CA -0.004 58.188 58.200 -0.014 0.000 0.965 240 S CB 0.197 63.384 63.200 -0.021 0.000 0.573 240 S HN 0.420 nan 8.310 nan 0.000 0.780 241 A N -0.265 122.551 122.820 -0.006 0.000 1.772 241 A HA 0.403 4.730 4.320 0.011 0.000 0.252 241 A C 0.523 178.108 177.584 0.000 0.000 0.832 241 A CA -0.016 52.020 52.037 -0.003 0.000 0.593 241 A CB -0.842 18.156 19.000 -0.003 0.000 0.879 241 A HN 0.089 nan 8.150 nan 0.000 0.329 242 T N 1.672 116.227 114.554 0.003 0.000 2.918 242 T HA -0.112 4.245 4.350 0.011 0.000 0.271 242 T C 2.036 176.741 174.700 0.009 0.000 1.104 242 T CA 2.493 64.597 62.100 0.006 0.000 1.114 242 T CB -0.231 68.641 68.868 0.007 0.000 0.855 242 T HN 0.836 nan 8.240 nan 0.000 0.518 243 T N 1.534 116.092 114.554 0.008 0.000 2.588 243 T HA -0.137 4.220 4.350 0.011 0.000 0.261 243 T C 2.062 176.768 174.700 0.011 0.000 1.069 243 T CA 1.112 63.219 62.100 0.011 0.000 1.172 243 T CB -0.358 68.514 68.868 0.007 0.000 0.863 243 T HN 0.280 nan 8.240 nan 0.000 0.408 244 Q N 1.266 121.068 119.800 0.004 0.000 2.112 244 Q HA -0.235 4.112 4.340 0.011 0.000 0.206 244 Q C 2.235 178.238 176.000 0.004 0.000 0.987 244 Q CA 2.032 57.836 55.803 0.000 0.000 0.858 244 Q CB -0.321 28.412 28.738 -0.009 0.000 0.905 244 Q HN 0.356 nan 8.270 nan 0.000 0.420 245 K N 0.679 121.081 120.400 0.004 0.000 1.977 245 K HA -0.131 4.196 4.320 0.011 0.000 0.218 245 K C 1.824 178.433 176.600 0.015 0.000 1.051 245 K CA 2.339 58.630 56.287 0.007 0.000 0.953 245 K CB -1.070 31.435 32.500 0.007 0.000 0.727 245 K HN 0.188 nan 8.250 nan 0.000 0.445 246 A N 0.096 122.928 122.820 0.019 0.000 2.259 246 A HA -0.107 4.220 4.320 0.011 0.000 0.212 246 A C 1.865 179.469 177.584 0.034 0.000 1.178 246 A CA 1.735 53.788 52.037 0.028 0.000 0.734 246 A CB -0.617 18.401 19.000 0.029 0.000 0.774 246 A HN 0.545 nan 8.150 nan 0.000 0.481 247 E N 0.189 120.407 120.200 0.029 0.000 2.170 247 E HA -0.027 4.329 4.350 0.011 0.000 0.191 247 E C 1.841 178.461 176.600 0.034 0.000 0.981 247 E CA 1.079 57.499 56.400 0.033 0.000 0.830 247 E CB -0.166 29.548 29.700 0.024 0.000 0.775 247 E HN 0.581 nan 8.360 nan 0.000 0.470 248 K N 0.382 120.798 120.400 0.027 0.000 2.211 248 K HA -0.124 4.203 4.320 0.011 0.000 0.203 248 K C 2.012 178.636 176.600 0.040 0.000 1.050 248 K CA 1.305 57.609 56.287 0.028 0.000 0.945 248 K CB 0.033 32.544 32.500 0.017 0.000 0.732 248 K HN 0.138 nan 8.250 nan 0.000 0.451 249 E N -0.106 120.119 120.200 0.041 0.000 2.028 249 E HA -0.145 4.212 4.350 0.011 0.000 0.190 249 E C 1.785 178.421 176.600 0.060 0.000 0.984 249 E CA 1.152 57.582 56.400 0.049 0.000 0.800 249 E CB 0.118 29.846 29.700 0.046 0.000 0.758 249 E HN 0.078 nan 8.360 nan 0.000 0.448 250 V N 1.319 121.270 119.914 0.062 0.000 2.332 250 V HA -0.281 3.846 4.120 0.011 0.000 0.248 250 V C 2.416 178.549 176.094 0.065 0.000 1.055 250 V CA 2.276 64.618 62.300 0.070 0.000 1.038 250 V CB -0.817 31.047 31.823 0.069 0.000 0.651 250 V HN 0.415 nan 8.190 nan 0.000 0.450 251 T N -0.722 113.870 114.554 0.064 0.000 2.746 251 T HA -0.190 4.166 4.350 0.011 0.000 0.267 251 T C 2.150 176.896 174.700 0.077 0.000 1.039 251 T CA 1.087 63.231 62.100 0.072 0.000 1.142 251 T CB -0.294 68.618 68.868 0.074 0.000 0.866 251 T HN 0.164 nan 8.240 nan 0.000 0.444 252 R N 0.968 121.511 120.500 0.072 0.000 2.105 252 R HA 0.047 4.394 4.340 0.011 0.000 0.239 252 R C 2.306 178.645 176.300 0.065 0.000 1.135 252 R CA 1.381 57.523 56.100 0.071 0.000 0.967 252 R CB -0.817 29.520 30.300 0.062 0.000 0.861 252 R HN 0.510 nan 8.270 nan 0.000 0.442 253 M N -0.417 119.224 119.600 0.068 0.000 2.123 253 M HA -0.106 4.381 4.480 0.011 0.000 0.263 253 M C 1.839 178.174 176.300 0.059 0.000 1.069 253 M CA 1.374 56.717 55.300 0.073 0.000 1.133 253 M CB 0.016 32.670 32.600 0.091 0.000 1.356 253 M HN -0.111 nan 8.290 nan 0.000 0.415 254 V N 1.159 121.102 119.914 0.048 0.000 2.568 254 V HA -0.282 3.845 4.120 0.011 0.000 0.253 254 V C 2.215 178.315 176.094 0.010 0.000 1.072 254 V CA 1.680 63.995 62.300 0.025 0.000 1.084 254 V CB -0.762 31.076 31.823 0.025 0.000 0.676 254 V HN 0.536 nan 8.190 nan 0.000 0.469 255 I N -1.025 119.557 120.570 0.020 0.000 2.333 255 I HA -0.128 4.049 4.170 0.011 0.000 0.246 255 I C 2.240 178.349 176.117 -0.013 0.000 1.106 255 I CA 0.876 62.164 61.300 -0.019 0.000 1.411 255 I CB -0.243 37.766 38.000 0.014 0.000 1.082 255 I HN 0.190 nan 8.210 nan 0.000 0.420 256 I N 0.688 121.274 120.570 0.026 0.000 2.226 256 I HA -0.272 3.905 4.170 0.011 0.000 0.245 256 I C 2.563 178.714 176.117 0.056 0.000 1.100 256 I CA 1.830 63.153 61.300 0.038 0.000 1.374 256 I CB -0.724 37.311 38.000 0.058 0.000 1.057 256 I HN 0.287 nan 8.210 nan 0.000 0.413 257 M N -0.238 119.409 119.600 0.080 0.000 2.267 257 M HA -0.180 4.307 4.480 0.011 0.000 0.263 257 M C 2.231 178.617 176.300 0.142 0.000 1.063 257 M CA 1.309 56.695 55.300 0.144 0.000 1.090 257 M CB -0.248 32.414 32.600 0.104 0.000 1.392 257 M HN 0.042 nan 8.290 nan 0.000 0.422 258 V N -0.071 119.869 119.914 0.043 0.000 2.407 258 V HA -0.205 3.922 4.120 0.011 0.000 0.245 258 V C 2.247 178.387 176.094 0.077 0.000 1.041 258 V CA 1.070 63.374 62.300 0.006 0.000 1.040 258 V CB -0.475 31.259 31.823 -0.147 0.000 0.671 258 V HN 0.359 nan 8.190 nan 0.000 0.455 259 I N 0.991 121.583 120.570 0.036 0.000 2.226 259 I HA -0.196 3.980 4.170 0.011 0.000 0.245 259 I C 2.696 178.824 176.117 0.020 0.000 1.100 259 I CA 1.932 63.257 61.300 0.042 0.000 1.374 259 I CB -1.603 36.406 38.000 0.015 0.000 1.057 259 I HN 0.304 nan 8.210 nan 0.000 0.413 260 A N 0.280 123.072 122.820 -0.047 0.000 1.933 260 A HA -0.248 4.079 4.320 0.011 0.000 0.218 260 A C 2.314 179.697 177.584 -0.335 0.000 1.175 260 A CA 1.259 53.102 52.037 -0.322 0.000 0.628 260 A CB -0.994 17.681 19.000 -0.541 0.000 0.814 260 A HN 0.375 nan 8.150 nan 0.000 0.444 261 F N 0.580 120.486 119.950 -0.073 0.000 2.075 261 F HA -0.132 4.403 4.527 0.013 0.000 0.297 261 F C 1.916 177.858 175.800 0.237 0.000 1.113 261 F CA 1.849 59.972 58.000 0.206 0.000 1.218 261 F CB -0.252 38.889 39.000 0.235 0.000 0.984 261 F HN 0.146 nan 8.300 nan 0.000 0.472 262 L N 0.083 121.524 121.223 0.363 0.000 2.017 262 L HA -0.254 4.093 4.340 0.011 0.000 0.208 262 L C 2.471 179.426 176.870 0.142 0.000 1.073 262 L CA 1.448 56.471 54.840 0.304 0.000 0.745 262 L CB -0.822 41.414 42.059 0.295 0.000 0.894 262 L HN 0.183 nan 8.230 nan 0.000 0.432 263 I N -0.921 119.688 120.570 0.065 0.000 2.194 263 I HA -0.400 3.777 4.170 0.011 0.000 0.246 263 I C 2.755 178.927 176.117 0.092 0.000 1.093 263 I CA 1.363 62.702 61.300 0.065 0.000 1.355 263 I CB -0.421 37.596 38.000 0.028 0.000 1.046 263 I HN 0.448 nan 8.210 nan 0.000 0.413 264 C N -0.307 118.891 119.300 -0.171 0.000 2.450 264 C HA -0.135 4.332 4.460 0.011 0.000 0.279 264 C C 2.302 176.856 174.990 -0.727 0.000 1.335 264 C CA 0.427 59.100 59.018 -0.574 0.000 1.749 264 C CB -1.066 26.198 27.740 -0.793 0.000 1.963 264 C HN 0.660 nan 8.230 nan 0.000 0.501 265 W N -1.503 119.653 121.300 -0.240 0.000 2.940 265 W HA 0.288 4.955 4.660 0.011 0.000 0.297 265 W C 1.857 178.386 176.519 0.016 0.000 1.149 265 W CA -0.455 56.782 57.345 -0.181 0.000 1.564 265 W CB -0.291 28.885 29.460 -0.475 0.000 1.010 265 W HN 0.012 nan 8.180 nan 0.000 0.578 266 L N 1.994 123.362 121.223 0.242 0.000 2.017 266 L HA -0.112 4.235 4.340 0.011 0.000 0.208 266 L C -0.126 176.833 176.870 0.148 0.000 1.073 266 L CA 1.906 56.884 54.840 0.229 0.000 0.745 266 L CB -2.341 39.841 42.059 0.205 0.000 0.894 266 L HN -0.172 nan 8.230 nan 0.000 0.432 267 P HA -0.257 nan 4.420 nan 0.000 0.215 267 P C 1.622 178.949 177.300 0.046 0.000 1.153 267 P CA 1.568 64.706 63.100 0.063 0.000 0.853 267 P CB -0.222 31.515 31.700 0.061 0.000 0.788 268 Y N 1.636 121.939 120.300 0.005 0.000 2.070 268 Y HA -0.132 4.425 4.550 0.011 0.000 0.279 268 Y C 2.691 178.587 175.900 -0.007 0.000 1.134 268 Y CA 1.956 60.057 58.100 0.001 0.000 1.113 268 Y CB -1.341 37.165 38.460 0.076 0.000 0.981 268 Y HN -0.063 nan 8.280 nan 0.000 0.487 269 A N 0.316 123.121 122.820 -0.025 0.000 1.948 269 A HA -0.202 4.124 4.320 0.011 0.000 0.220 269 A C 2.480 180.012 177.584 -0.088 0.000 1.177 269 A CA 2.096 54.053 52.037 -0.133 0.000 0.636 269 A CB -1.812 17.096 19.000 -0.153 0.000 0.815 269 A HN 0.674 nan 8.150 nan 0.000 0.449 270 G N -0.730 108.046 108.800 -0.040 0.000 2.433 270 G HA2 -0.112 3.855 3.960 0.011 0.000 0.216 270 G HA3 -0.112 3.855 3.960 0.011 0.000 0.216 270 G C 1.523 176.383 174.900 -0.067 0.000 1.186 270 G CA 1.241 46.340 45.100 -0.003 0.000 0.779 270 G HN 0.344 nan 8.290 nan 0.000 0.543 271 V N 1.659 121.425 119.914 -0.247 0.000 2.343 271 V HA -0.140 3.987 4.120 0.011 0.000 0.247 271 V C 3.342 179.192 176.094 -0.407 0.000 1.051 271 V CA 2.022 64.055 62.300 -0.444 0.000 1.036 271 V CB -0.888 30.485 31.823 -0.751 0.000 0.654 271 V HN 0.484 nan 8.190 nan 0.000 0.451 272 A N -0.553 121.925 122.820 -0.570 0.000 1.908 272 A HA -0.254 4.073 4.320 0.011 0.000 0.218 272 A C 2.117 179.432 177.584 -0.448 0.000 1.181 272 A CA 2.103 53.630 52.037 -0.852 0.000 0.627 272 A CB -0.708 17.527 19.000 -1.274 0.000 0.818 272 A HN 0.515 nan 8.150 nan 0.000 0.445 273 F N -1.069 118.711 119.950 -0.284 0.000 2.146 273 F HA -0.116 4.418 4.527 0.012 0.000 0.298 273 F C 2.071 177.847 175.800 -0.039 0.000 1.096 273 F CA 1.511 59.355 58.000 -0.261 0.000 1.275 273 F CB -0.615 38.128 39.000 -0.427 0.000 1.008 273 F HN 0.393 nan 8.300 nan 0.000 0.480 274 Y N 0.873 121.122 120.300 -0.085 0.000 2.030 274 Y HA -0.322 4.234 4.550 0.011 0.000 0.274 274 Y C 2.322 178.190 175.900 -0.054 0.000 1.153 274 Y CA 2.462 60.527 58.100 -0.059 0.000 1.115 274 Y CB -0.842 37.599 38.460 -0.031 0.000 0.969 274 Y HN 0.096 nan 8.280 nan 0.000 0.488 275 I N -0.684 119.912 120.570 0.043 0.000 2.185 275 I HA -0.369 3.808 4.170 0.011 0.000 0.246 275 I C 2.293 178.340 176.117 -0.116 0.000 1.088 275 I CA 1.830 63.066 61.300 -0.106 0.000 1.347 275 I CB -0.584 37.173 38.000 -0.405 0.000 1.041 275 I HN 0.323 nan 8.210 nan 0.000 0.415 276 F N 1.825 121.596 119.950 -0.298 0.000 2.134 276 F HA -0.243 4.291 4.527 0.012 0.000 0.299 276 F C 2.671 178.278 175.800 -0.322 0.000 1.097 276 F CA 1.971 59.819 58.000 -0.252 0.000 1.264 276 F CB -0.627 38.216 39.000 -0.262 0.000 1.001 276 F HN 0.134 nan 8.300 nan 0.000 0.479 277 T N -3.388 110.878 114.554 -0.479 0.000 3.129 277 T HA 0.038 4.395 4.350 0.011 0.000 0.251 277 T C 0.086 174.450 174.700 -0.560 0.000 1.117 277 T CA 0.632 62.396 62.100 -0.559 0.000 1.034 277 T CB -0.625 67.932 68.868 -0.518 0.000 0.968 277 T HN 0.401 nan 8.240 nan 0.000 0.526 278 H N 0.919 119.720 119.070 -0.449 0.000 2.901 278 H HA 0.338 4.901 4.556 0.011 0.000 0.227 278 H C -0.489 174.810 175.328 -0.048 0.000 1.390 278 H CA -0.828 55.033 56.048 -0.312 0.000 1.120 278 H CB 0.002 29.425 29.762 -0.565 0.000 2.131 278 H HN 0.427 nan 8.280 nan 0.000 0.549 279 Q N 0.126 119.907 119.800 -0.032 0.000 2.330 279 Q HA 0.289 4.636 4.340 0.011 0.000 0.279 279 Q C 1.031 177.086 176.000 0.092 0.000 1.024 279 Q CA 0.975 56.804 55.803 0.044 0.000 0.900 279 Q CB 0.769 29.450 28.738 -0.096 0.000 1.221 279 Q HN 0.734 nan 8.270 nan 0.000 0.396 280 G N 1.410 110.302 108.800 0.152 0.000 2.205 280 G HA2 -0.347 3.619 3.960 0.011 0.000 0.261 280 G HA3 -0.347 3.619 3.960 0.011 0.000 0.261 280 G C 0.373 175.332 174.900 0.098 0.000 0.980 280 G CA 0.333 45.518 45.100 0.142 0.000 0.632 280 G HN 0.777 nan 8.290 nan 0.000 0.533 281 S N -0.395 115.392 115.700 0.144 0.000 2.633 281 S HA 0.462 4.939 4.470 0.011 0.000 0.257 281 S C 0.074 174.629 174.600 -0.076 0.000 1.265 281 S CA 0.307 58.574 58.200 0.113 0.000 0.980 281 S CB 1.324 64.693 63.200 0.281 0.000 1.017 281 S HN 0.206 nan 8.310 nan 0.000 0.577 282 D N 0.997 121.382 120.400 -0.026 0.000 2.563 282 D HA 0.354 5.001 4.640 0.011 0.000 0.222 282 D C -0.797 175.452 176.300 -0.085 0.000 1.145 282 D CA -0.639 53.290 54.000 -0.119 0.000 1.001 282 D CB -1.069 39.696 40.800 -0.058 0.000 1.049 282 D HN 0.427 nan 8.370 nan 0.000 0.515 283 F N -0.521 119.476 119.950 0.078 0.000 2.483 283 F HA 0.857 5.391 4.527 0.012 0.000 0.329 283 F C 0.781 176.645 175.800 0.106 0.000 1.064 283 F CA -1.291 56.682 58.000 -0.045 0.000 0.986 283 F CB 0.842 39.799 39.000 -0.072 0.000 1.218 283 F HN 0.012 nan 8.300 nan 0.000 0.484 284 G N -0.254 108.734 108.800 0.314 0.000 2.705 284 G HA2 0.528 4.495 3.960 0.011 0.000 0.299 284 G HA3 0.528 4.495 3.960 0.011 0.000 0.299 284 G C -2.194 172.952 174.900 0.409 0.000 1.315 284 G CA -1.836 43.446 45.100 0.303 0.000 1.045 284 G HN 0.470 nan 8.290 nan 0.000 0.517 285 P HA -0.074 nan 4.420 nan 0.000 0.218 285 P C 1.674 179.073 177.300 0.166 0.000 1.149 285 P CA 0.789 64.019 63.100 0.217 0.000 0.817 285 P CB 0.237 31.985 31.700 0.080 0.000 0.785 286 I N -1.371 119.279 120.570 0.134 0.000 2.439 286 I HA -0.158 4.019 4.170 0.011 0.000 0.251 286 I C 2.407 178.633 176.117 0.182 0.000 1.139 286 I CA 0.576 61.922 61.300 0.076 0.000 1.438 286 I CB -1.879 36.140 38.000 0.031 0.000 1.085 286 I HN -0.133 nan 8.210 nan 0.000 0.427 287 F N 2.160 122.160 119.950 0.084 0.000 2.039 287 F HA -0.341 4.193 4.527 0.012 0.000 0.296 287 F C 2.513 178.352 175.800 0.065 0.000 1.119 287 F CA 2.527 60.570 58.000 0.071 0.000 1.211 287 F CB -0.489 38.593 39.000 0.136 0.000 0.956 287 F HN 0.103 nan 8.300 nan 0.000 0.496 288 M N -0.647 119.005 119.600 0.086 0.000 2.509 288 M HA 0.065 4.552 4.480 0.011 0.000 0.250 288 M C 1.733 178.120 176.300 0.145 0.000 1.132 288 M CA 1.207 56.505 55.300 -0.003 0.000 1.080 288 M CB -0.731 31.939 32.600 0.115 0.000 1.408 288 M HN 0.065 nan 8.290 nan 0.000 0.484 289 T N 1.086 115.721 114.554 0.135 0.000 2.746 289 T HA -0.076 4.281 4.350 0.011 0.000 0.267 289 T C 1.756 176.533 174.700 0.127 0.000 1.039 289 T CA 1.622 63.799 62.100 0.128 0.000 1.142 289 T CB -0.205 68.616 68.868 -0.079 0.000 0.866 289 T HN 0.282 nan 8.240 nan 0.000 0.444 290 I N 1.960 122.554 120.570 0.040 0.000 2.099 290 I HA -0.099 4.078 4.170 0.011 0.000 0.239 290 I C -0.303 175.878 176.117 0.107 0.000 1.066 290 I CA 1.469 62.783 61.300 0.022 0.000 1.324 290 I CB -2.639 35.344 38.000 -0.029 0.000 1.037 290 I HN 0.234 nan 8.210 nan 0.000 0.401 291 P HA -0.041 nan 4.420 nan 0.000 0.220 291 P C 1.583 179.002 177.300 0.199 0.000 1.152 291 P CA 1.629 64.833 63.100 0.174 0.000 0.812 291 P CB 0.129 31.897 31.700 0.113 0.000 0.792 292 A N -0.247 122.724 122.820 0.251 0.000 1.877 292 A HA -0.153 4.173 4.320 0.011 0.000 0.216 292 A C 2.037 179.612 177.584 -0.014 0.000 1.186 292 A CA 1.402 53.530 52.037 0.150 0.000 0.620 292 A CB -1.732 17.449 19.000 0.301 0.000 0.822 292 A HN 0.060 nan 8.150 nan 0.000 0.443 293 F N -1.768 118.179 119.950 -0.005 0.000 2.293 293 F HA 0.039 4.573 4.527 0.012 0.000 0.297 293 F C 1.887 177.716 175.800 0.049 0.000 1.089 293 F CA 0.841 58.847 58.000 0.011 0.000 1.377 293 F CB -0.455 38.525 39.000 -0.033 0.000 1.051 293 F HN 0.369 nan 8.300 nan 0.000 0.511 294 F N 0.930 120.896 119.950 0.028 0.000 2.186 294 F HA -0.047 4.487 4.527 0.011 0.000 0.299 294 F C 2.214 177.922 175.800 -0.154 0.000 1.090 294 F CA 1.105 59.084 58.000 -0.034 0.000 1.307 294 F CB -0.773 38.175 39.000 -0.087 0.000 1.019 294 F HN -0.104 nan 8.300 nan 0.000 0.489 295 A N 0.430 122.898 122.820 -0.587 0.000 2.070 295 A HA -0.172 4.155 4.320 0.011 0.000 0.220 295 A C 2.111 179.217 177.584 -0.797 0.000 1.159 295 A CA 1.361 52.755 52.037 -1.072 0.000 0.656 295 A CB -0.768 17.436 19.000 -1.327 0.000 0.800 295 A HN 0.498 nan 8.150 nan 0.000 0.453 296 K N 0.020 120.169 120.400 -0.419 0.000 2.515 296 K HA -0.062 4.265 4.320 0.011 0.000 0.196 296 K C 1.516 178.074 176.600 -0.071 0.000 1.038 296 K CA 1.285 57.472 56.287 -0.166 0.000 0.967 296 K CB -0.286 32.014 32.500 -0.333 0.000 0.780 296 K HN 0.718 nan 8.250 nan 0.000 0.483 297 T N -1.665 112.761 114.554 -0.213 0.000 3.160 297 T HA -0.069 4.287 4.350 0.011 0.000 0.257 297 T C 1.833 176.534 174.700 0.002 0.000 1.147 297 T CA 0.850 62.893 62.100 -0.094 0.000 1.064 297 T CB -0.158 68.628 68.868 -0.136 0.000 0.949 297 T HN 0.153 nan 8.240 nan 0.000 0.526 298 S N 1.439 117.109 115.700 -0.051 0.000 2.469 298 S HA 0.156 4.633 4.470 0.011 0.000 0.238 298 S C 2.080 176.601 174.600 -0.133 0.000 0.998 298 S CA 0.406 58.627 58.200 0.035 0.000 0.957 298 S CB -0.580 62.728 63.200 0.180 0.000 0.764 298 S HN 0.683 nan 8.310 nan 0.000 0.514 299 A N 0.725 123.514 122.820 -0.052 0.000 2.251 299 A HA 0.488 4.815 4.320 0.011 0.000 0.209 299 A C 1.900 179.408 177.584 -0.127 0.000 1.187 299 A CA 0.592 52.561 52.037 -0.113 0.000 0.823 299 A CB -0.348 18.558 19.000 -0.157 0.000 0.846 299 A HN 1.129 nan 8.150 nan 0.000 0.486 300 V N -4.599 115.243 119.914 -0.120 0.000 3.305 300 V HA 0.081 4.208 4.120 0.011 0.000 0.247 300 V C 1.921 177.974 176.094 -0.068 0.000 1.426 300 V CA 0.721 62.976 62.300 -0.074 0.000 1.162 300 V CB -1.329 30.492 31.823 -0.004 0.000 0.961 300 V HN 0.488 nan 8.190 nan 0.000 0.449 301 Y N 2.591 122.891 120.300 -0.001 0.000 2.274 301 Y HA 0.039 4.596 4.550 0.011 0.000 0.290 301 Y C 1.895 177.815 175.900 0.034 0.000 1.145 301 Y CA 1.828 59.937 58.100 0.016 0.000 1.203 301 Y CB -1.715 36.747 38.460 0.003 0.000 0.984 301 Y HN 0.325 nan 8.280 nan 0.000 0.533 302 N N 1.594 119.976 118.700 -0.529 0.000 2.036 302 N HA -0.135 4.612 4.740 0.011 0.000 0.195 302 N C -0.957 174.530 175.510 -0.038 0.000 1.037 302 N CA 2.317 55.219 53.050 -0.246 0.000 0.855 302 N CB -1.050 37.227 38.487 -0.349 0.000 1.033 302 N HN 0.305 nan 8.380 nan 0.000 0.423 303 P HA -0.092 nan 4.420 nan 0.000 0.218 303 P C 1.155 178.546 177.300 0.152 0.000 1.148 303 P CA 0.802 63.955 63.100 0.088 0.000 0.822 303 P CB 0.138 31.872 31.700 0.057 0.000 0.784 304 V N -0.309 119.675 119.914 0.117 0.000 2.307 304 V HA -0.224 3.903 4.120 0.011 0.000 0.245 304 V C 2.326 178.507 176.094 0.146 0.000 1.045 304 V CA 1.612 63.987 62.300 0.125 0.000 1.024 304 V CB -1.094 30.802 31.823 0.120 0.000 0.651 304 V HN 0.066 nan 8.190 nan 0.000 0.449 305 I N -1.014 119.661 120.570 0.174 0.000 2.286 305 I HA -0.271 3.906 4.170 0.011 0.000 0.248 305 I C 2.469 178.700 176.117 0.191 0.000 1.115 305 I CA 1.880 63.283 61.300 0.172 0.000 1.392 305 I CB -0.481 37.638 38.000 0.198 0.000 1.065 305 I HN 0.355 nan 8.210 nan 0.000 0.418 306 Y N 1.892 122.204 120.300 0.020 0.000 2.114 306 Y HA -0.200 4.357 4.550 0.011 0.000 0.284 306 Y C 2.337 178.267 175.900 0.051 0.000 1.143 306 Y CA 1.434 59.515 58.100 -0.031 0.000 1.135 306 Y CB -0.486 37.875 38.460 -0.164 0.000 0.980 306 Y HN 0.019 nan 8.280 nan 0.000 0.499 307 I N -0.487 120.140 120.570 0.095 0.000 2.394 307 I HA -0.304 3.872 4.170 0.011 0.000 0.251 307 I C 1.939 178.079 176.117 0.038 0.000 1.136 307 I CA 0.959 62.295 61.300 0.061 0.000 1.425 307 I CB -0.358 37.709 38.000 0.111 0.000 1.079 307 I HN 0.217 nan 8.210 nan 0.000 0.425 308 M N -0.527 119.111 119.600 0.064 0.000 2.388 308 M HA 0.027 4.514 4.480 0.011 0.000 0.265 308 M C 1.682 178.012 176.300 0.050 0.000 1.088 308 M CA 1.408 56.739 55.300 0.051 0.000 1.134 308 M CB -0.626 32.011 32.600 0.062 0.000 1.384 308 M HN 0.235 nan 8.290 nan 0.000 0.447 309 M N -0.691 118.950 119.600 0.068 0.000 2.576 309 M HA 0.199 4.685 4.480 0.011 0.000 0.322 309 M C -0.057 176.282 176.300 0.064 0.000 1.184 309 M CA 0.055 55.397 55.300 0.070 0.000 0.967 309 M CB 0.229 32.884 32.600 0.092 0.000 1.372 309 M HN 0.109 nan 8.290 nan 0.000 0.509 310 N N 1.026 119.742 118.700 0.028 0.000 2.653 310 N HA 0.122 4.869 4.740 0.011 0.000 0.261 310 N C 0.146 175.652 175.510 -0.008 0.000 1.216 310 N CA 0.084 53.141 53.050 0.012 0.000 0.784 310 N CB 1.316 39.776 38.487 -0.044 0.000 1.327 310 N HN 0.012 nan 8.380 nan 0.000 0.539 311 K N 1.215 121.617 120.400 0.003 0.000 2.113 311 K HA -0.189 4.138 4.320 0.011 0.000 0.208 311 K C 1.847 178.430 176.600 -0.028 0.000 1.047 311 K CA 1.709 57.988 56.287 -0.012 0.000 0.928 311 K CB 0.189 32.688 32.500 -0.001 0.000 0.716 311 K HN 0.547 nan 8.250 nan 0.000 0.446 312 Q N -1.095 118.700 119.800 -0.008 0.000 2.083 312 Q HA -0.159 4.188 4.340 0.011 0.000 0.198 312 Q C 1.915 177.879 176.000 -0.059 0.000 0.969 312 Q CA 1.465 57.258 55.803 -0.016 0.000 0.838 312 Q CB -0.179 28.575 28.738 0.027 0.000 0.900 312 Q HN 0.378 nan 8.270 nan 0.000 0.436 313 F N 1.069 120.881 119.950 -0.230 0.000 2.206 313 F HA -0.042 4.492 4.527 0.012 0.000 0.298 313 F C 2.429 178.039 175.800 -0.317 0.000 1.090 313 F CA 1.432 59.221 58.000 -0.352 0.000 1.323 313 F CB -0.120 38.458 39.000 -0.703 0.000 1.028 313 F HN -0.022 nan 8.300 nan 0.000 0.492 314 R N 0.424 120.795 120.500 -0.216 0.000 2.091 314 R HA -0.198 4.149 4.340 0.011 0.000 0.238 314 R C 2.169 178.315 176.300 -0.257 0.000 1.136 314 R CA 1.881 57.850 56.100 -0.219 0.000 0.959 314 R CB -0.502 29.741 30.300 -0.095 0.000 0.856 314 R HN 0.296 nan 8.270 nan 0.000 0.437 315 N N -0.010 118.568 118.700 -0.205 0.000 2.142 315 N HA -0.152 4.595 4.740 0.011 0.000 0.186 315 N C 1.751 177.122 175.510 -0.231 0.000 1.023 315 N CA 1.479 54.430 53.050 -0.165 0.000 0.852 315 N CB -0.264 38.162 38.487 -0.102 0.000 0.998 315 N HN 0.320 nan 8.380 nan 0.000 0.424 316 C N 0.934 120.007 119.300 -0.377 0.000 2.419 316 C HA -0.007 4.460 4.460 0.011 0.000 0.281 316 C C 2.772 177.389 174.990 -0.621 0.000 1.336 316 C CA 0.370 59.023 59.018 -0.608 0.000 1.770 316 C CB -0.892 26.260 27.740 -0.980 0.000 1.929 316 C HN 0.473 nan 8.230 nan 0.000 0.509 317 M N 0.058 119.287 119.600 -0.617 0.000 2.160 317 M HA -0.081 4.406 4.480 0.011 0.000 0.264 317 M C 2.092 178.246 176.300 -0.244 0.000 1.073 317 M CA 1.794 56.810 55.300 -0.473 0.000 1.142 317 M CB -0.176 32.108 32.600 -0.528 0.000 1.358 317 M HN 0.202 nan 8.290 nan 0.000 0.422 318 V N 0.438 120.231 119.914 -0.202 0.000 2.343 318 V HA -0.261 3.865 4.120 0.011 0.000 0.247 318 V C 2.314 178.360 176.094 -0.081 0.000 1.051 318 V CA 2.309 64.539 62.300 -0.117 0.000 1.036 318 V CB -1.257 30.509 31.823 -0.095 0.000 0.654 318 V HN 0.559 nan 8.190 nan 0.000 0.451 319 T N -0.266 114.243 114.554 -0.074 0.000 2.684 319 T HA -0.209 4.147 4.350 0.011 0.000 0.267 319 T C 1.966 176.680 174.700 0.022 0.000 1.036 319 T CA 2.257 64.354 62.100 -0.005 0.000 1.148 319 T CB -0.343 68.562 68.868 0.062 0.000 0.863 319 T HN 0.594 nan 8.240 nan 0.000 0.436 320 T N 2.358 116.930 114.554 0.031 0.000 2.668 320 T HA 0.047 4.404 4.350 0.011 0.000 0.262 320 T C 2.025 176.714 174.700 -0.018 0.000 1.045 320 T CA 0.896 63.033 62.100 0.061 0.000 1.152 320 T CB -0.571 68.345 68.868 0.081 0.000 0.864 320 T HN 0.209 nan 8.240 nan 0.000 0.419 321 L N 0.807 121.993 121.223 -0.063 0.000 2.013 321 L HA -0.141 4.206 4.340 0.011 0.000 0.212 321 L C 2.093 178.934 176.870 -0.049 0.000 1.073 321 L CA 0.943 55.740 54.840 -0.071 0.000 0.753 321 L CB -0.714 41.298 42.059 -0.079 0.000 0.890 321 L HN 0.363 nan 8.230 nan 0.000 0.432 322 C N -0.486 118.791 119.300 -0.038 0.000 2.420 322 C HA 0.039 4.506 4.460 0.011 0.000 0.373 322 C C 2.097 177.076 174.990 -0.018 0.000 1.356 322 C CA -0.486 58.516 59.018 -0.027 0.000 1.531 322 C CB -2.548 25.177 27.740 -0.024 0.000 1.613 322 C HN 0.760 nan 8.230 nan 0.000 0.597 323 C N 0.293 119.581 119.300 -0.020 0.000 5.885 323 C HA -0.314 4.153 4.460 0.011 0.000 0.328 323 C C 2.545 177.534 174.990 -0.002 0.000 2.433 323 C CA 1.585 60.596 59.018 -0.012 0.000 2.197 323 C CB -1.841 25.891 27.740 -0.013 0.000 3.236 323 C HN 0.746 nan 8.230 nan 0.000 0.260 324 G N -0.363 108.434 108.800 -0.004 0.000 2.679 324 G HA2 0.318 4.285 3.960 0.011 0.000 0.185 324 G HA3 0.318 4.285 3.960 0.011 0.000 0.185 324 G C 0.598 175.497 174.900 -0.001 0.000 1.656 324 G CA 1.527 46.625 45.100 -0.003 0.000 0.892 324 G HN 0.773 nan 8.290 nan 0.000 0.389 325 K N -1.450 118.948 120.400 -0.003 0.000 2.769 325 K HA 0.195 4.522 4.320 0.011 0.000 0.313 325 K C -0.496 176.102 176.600 -0.004 0.000 0.981 325 K CA 0.073 56.361 56.287 0.001 0.000 1.048 325 K CB 0.119 32.618 32.500 -0.001 0.000 3.495 325 K HN 0.287 nan 8.250 nan 0.000 1.181 326 N N 1.785 120.481 118.700 -0.005 0.000 2.608 326 N HA -0.073 4.674 4.740 0.011 0.000 0.273 326 N C -2.391 173.111 175.510 -0.013 0.000 1.133 326 N CA 0.399 53.444 53.050 -0.008 0.000 0.726 326 N CB -0.172 38.309 38.487 -0.009 0.000 0.890 326 N HN 0.268 nan 8.380 nan 0.000 0.548 327 P HA -0.072 nan 4.420 nan 0.000 0.279 327 P C 1.373 178.658 177.300 -0.025 0.000 1.451 327 P CA -0.319 62.767 63.100 -0.023 0.000 0.783 327 P CB 0.051 31.739 31.700 -0.020 0.000 1.490 328 L N -0.718 120.493 121.223 -0.020 0.000 3.637 328 L HA -0.372 3.975 4.340 0.011 0.000 0.119 328 L C 2.086 178.945 176.870 -0.018 0.000 3.802 328 L CA 2.620 57.449 54.840 -0.018 0.000 1.267 328 L CB -2.765 39.283 42.059 -0.019 0.000 3.122 328 L HN 0.359 nan 8.230 nan 0.000 0.622 329 G N -0.078 108.709 108.800 -0.022 0.000 2.572 329 G HA2 -0.367 3.600 3.960 0.011 0.000 0.547 329 G HA3 -0.367 3.600 3.960 0.011 0.000 0.547 329 G C 0.428 175.319 174.900 -0.015 0.000 1.354 329 G CA 1.249 46.337 45.100 -0.021 0.000 0.935 329 G HN 0.661 nan 8.290 nan 0.000 0.528 330 D N 0.575 120.967 120.400 -0.014 0.000 2.503 330 D HA 0.284 4.931 4.640 0.011 0.000 0.218 330 D C 0.889 177.183 176.300 -0.010 0.000 1.183 330 D CA 0.488 54.483 54.000 -0.009 0.000 0.827 330 D CB 0.327 41.123 40.800 -0.006 0.000 1.034 330 D HN 0.518 nan 8.370 nan 0.000 0.510 331 D N 0.278 120.669 120.400 -0.015 0.000 3.439 331 D HA -0.215 4.432 4.640 0.011 0.000 0.238 331 D C 0.547 176.839 176.300 -0.013 0.000 1.727 331 D CA 0.791 54.782 54.000 -0.016 0.000 1.145 331 D CB -0.075 40.721 40.800 -0.008 0.000 0.764 331 D HN 0.095 nan 8.370 nan 0.000 0.938 332 E N 0.467 120.663 120.200 -0.007 0.000 2.526 332 E HA 0.363 4.720 4.350 0.011 0.000 0.208 332 E C 1.146 177.748 176.600 0.004 0.000 0.997 332 E CA 1.175 57.575 56.400 -0.001 0.000 0.961 332 E CB 0.284 29.986 29.700 0.004 0.000 1.030 332 E HN 0.549 nan 8.360 nan 0.000 0.483 333 A N -0.176 122.646 122.820 0.003 0.000 4.320 333 A HA -0.264 4.063 4.320 0.011 0.000 0.253 333 A C 1.268 178.856 177.584 0.006 0.000 0.699 333 A CA 1.943 53.982 52.037 0.004 0.000 1.188 333 A CB -1.576 17.427 19.000 0.005 0.000 1.126 333 A HN 0.347 nan 8.150 nan 0.000 0.699 334 S N -0.954 114.751 115.700 0.009 0.000 2.667 334 S HA 0.622 5.099 4.470 0.011 0.000 0.292 334 S C 0.721 175.330 174.600 0.014 0.000 1.108 334 S CA 0.093 58.300 58.200 0.012 0.000 0.992 334 S CB 0.618 63.828 63.200 0.016 0.000 1.269 334 S HN 1.509 nan 8.310 nan 0.000 0.528 335 T N 1.307 115.873 114.554 0.019 0.000 2.836 335 T HA 0.234 4.591 4.350 0.011 0.000 0.343 335 T C 0.217 174.931 174.700 0.024 0.000 1.081 335 T CA 0.003 62.117 62.100 0.023 0.000 1.126 335 T CB -0.529 68.357 68.868 0.030 0.000 1.060 335 T HN 0.740 nan 8.240 nan 0.000 0.536 336 T N -1.786 112.786 114.554 0.030 0.000 2.669 336 T HA 0.799 5.156 4.350 0.011 0.000 0.283 336 T C -0.296 174.440 174.700 0.061 0.000 1.019 336 T CA -0.352 61.769 62.100 0.036 0.000 1.039 336 T CB 1.537 70.422 68.868 0.028 0.000 1.374 336 T HN 1.675 nan 8.240 nan 0.000 0.523 337 V N -0.841 119.136 119.914 0.106 0.000 3.155 337 V HA 0.668 4.795 4.120 0.011 0.000 0.272 337 V C -1.643 174.658 176.094 0.346 0.000 1.639 337 V CA 0.066 62.460 62.300 0.157 0.000 1.006 337 V CB 1.328 33.242 31.823 0.151 0.000 1.244 337 V HN 1.460 nan 8.190 nan 0.000 0.458 338 S N 4.041 119.766 115.700 0.042 0.000 3.483 338 S HA 0.410 4.887 4.470 0.011 0.000 0.296 338 S C 0.127 174.500 174.600 -0.378 0.000 1.197 338 S CA -0.043 57.818 58.200 -0.564 0.000 1.357 338 S CB 1.122 64.073 63.200 -0.414 0.000 1.590 338 S HN 0.973 nan 8.310 nan 0.000 0.444 339 K N 0.148 120.334 120.400 -0.355 0.000 2.290 339 K HA 0.256 4.583 4.320 0.011 0.000 0.225 339 K C 1.646 178.178 176.600 -0.113 0.000 1.060 339 K CA 1.055 57.225 56.287 -0.196 0.000 0.903 339 K CB -0.195 32.194 32.500 -0.184 0.000 1.158 339 K HN 0.498 nan 8.250 nan 0.000 0.460 340 T N 0.927 115.423 114.554 -0.096 0.000 3.001 340 T HA 0.036 4.393 4.350 0.011 0.000 0.251 340 T C 0.892 175.563 174.700 -0.048 0.000 1.040 340 T CA 0.259 62.324 62.100 -0.059 0.000 0.985 340 T CB 0.134 68.975 68.868 -0.044 0.000 1.011 340 T HN 0.448 nan 8.240 nan 0.000 0.509 341 E N 0.563 120.728 120.200 -0.057 0.000 3.840 341 E HA 0.016 4.373 4.350 0.011 0.000 0.562 341 E C 0.917 177.501 176.600 -0.026 0.000 0.276 341 E CA 0.684 57.062 56.400 -0.036 0.000 3.476 341 E CB -0.744 28.936 29.700 -0.033 0.000 2.293 341 E HN 0.043 nan 8.360 nan 0.000 0.336 342 T N -0.446 114.099 114.554 -0.016 0.000 3.256 342 T HA 0.154 4.511 4.350 0.011 0.000 0.237 342 T C 0.448 175.147 174.700 -0.001 0.000 0.908 342 T CA -0.041 62.055 62.100 -0.005 0.000 0.966 342 T CB -0.695 68.174 68.868 0.003 0.000 1.134 342 T HN 0.299 nan 8.240 nan 0.000 0.573 343 S N 1.859 117.551 115.700 -0.014 0.000 2.671 343 S HA 0.071 4.548 4.470 0.011 0.000 0.220 343 S C 1.018 175.617 174.600 -0.003 0.000 0.951 343 S CA -0.480 57.716 58.200 -0.008 0.000 0.932 343 S CB -0.146 63.033 63.200 -0.036 0.000 0.777 343 S HN 0.822 nan 8.310 nan 0.000 0.508 344 Q N 1.579 121.377 119.800 -0.003 0.000 2.292 344 Q HA 0.055 4.402 4.340 0.011 0.000 0.290 344 Q C -0.202 175.800 176.000 0.003 0.000 1.161 344 Q CA -0.050 55.752 55.803 -0.002 0.000 0.974 344 Q CB -0.191 28.546 28.738 -0.002 0.000 1.136 344 Q HN 0.080 nan 8.270 nan 0.000 0.398 345 V N 2.728 122.644 119.914 0.003 0.000 2.681 345 V HA 0.093 4.220 4.120 0.011 0.000 0.306 345 V C 0.754 176.852 176.094 0.006 0.000 1.077 345 V CA 1.169 63.473 62.300 0.006 0.000 1.224 345 V CB 0.297 32.122 31.823 0.004 0.000 0.879 345 V HN 0.914 nan 8.190 nan 0.000 0.494 346 A N 5.316 128.141 122.820 0.008 0.000 3.415 346 A HA 0.626 4.953 4.320 0.011 0.000 0.244 346 A C -1.466 176.122 177.584 0.006 0.000 0.988 346 A CA -0.654 51.386 52.037 0.007 0.000 0.991 346 A CB -0.121 18.884 19.000 0.008 0.000 1.240 346 A HN 0.788 nan 8.150 nan 0.000 0.541 347 P HA 0.647 nan 4.420 nan 0.000 0.223 347 P C 0.682 177.982 177.300 0.000 0.000 1.128 347 P CA 0.751 63.852 63.100 0.002 0.000 0.664 347 P CB 0.321 32.020 31.700 -0.001 0.000 0.973 348 A N 0.000 122.819 122.820 -0.002 0.000 2.254 348 A HA 0.000 4.327 4.320 0.011 0.000 0.244 348 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 348 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486