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 2cbf_1_A DATA FIRST_RESID 18 DATA SEQUENCE GSHMKLYIIG AGPGDPDLIT VKGLKLLQQA DVVLYADSLV SQDLIAKSKP DATA SEQUENCE GAEVLKTAGM HLEEMVGTML DRMREGKMVV RVHTGDPAMY GAIMEQMVLL DATA SEQUENCE KREGVDIEIV PGVTSVFAAA AAAEAELTIP DLTQTVILTR AEGRTPVPEF DATA SEQUENCE EKLTDLAKHK CTIALFLSST LTKKVMKEFI NAGWSEDTPV VVVYKATWPD DATA SEQUENCE EKIVRTTVKD LDDAMRTNGI RKQAMILAGW ALDP 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 18 G C 0.000 174.693 174.900 -0.346 0.000 0.946 18 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 19 S N 0.070 115.722 115.700 -0.079 0.000 2.607 19 S HA -0.045 4.424 4.470 -0.001 0.000 0.224 19 S C 1.833 176.428 174.600 -0.008 0.000 0.969 19 S CA 1.006 59.180 58.200 -0.043 0.000 0.927 19 S CB -0.488 62.743 63.200 0.052 0.000 0.772 19 S HN 0.647 nan 8.310 nan 0.000 0.533 20 H N -0.407 118.665 119.070 0.003 0.000 2.525 20 H HA 0.321 4.876 4.556 -0.001 0.000 0.275 20 H C 0.328 175.648 175.328 -0.014 0.000 0.984 20 H CA -0.208 55.843 56.048 0.006 0.000 1.264 20 H CB -0.626 29.140 29.762 0.008 0.000 1.432 20 H HN 0.368 nan 8.280 nan 0.000 0.549 21 M N 2.141 121.273 119.600 -0.780 0.000 2.618 21 M HA 0.233 4.713 4.480 -0.001 0.000 0.322 21 M C -0.247 175.912 176.300 -0.236 0.000 1.471 21 M CA 0.267 55.342 55.300 -0.376 0.000 1.450 21 M CB -0.727 31.626 32.600 -0.411 0.000 1.444 21 M HN 0.253 nan 8.290 nan 0.000 0.471 22 K N 2.432 122.727 120.400 -0.174 0.000 2.583 22 K HA 0.382 4.702 4.320 -0.001 0.000 0.260 22 K C -2.161 174.314 176.600 -0.207 0.000 0.931 22 K CA -0.758 55.389 56.287 -0.233 0.000 0.849 22 K CB 2.205 34.532 32.500 -0.289 0.000 1.347 22 K HN 0.379 nan 8.250 nan 0.000 0.425 23 L N 4.553 125.633 121.223 -0.238 0.000 2.287 23 L HA 0.453 4.792 4.340 -0.001 0.000 0.287 23 L C -1.384 175.321 176.870 -0.275 0.000 1.022 23 L CA -0.280 54.472 54.840 -0.147 0.000 0.814 23 L CB 0.550 42.568 42.059 -0.068 0.000 1.217 23 L HN 0.452 nan 8.230 nan 0.000 0.420 24 Y N 5.219 125.511 120.300 -0.013 0.000 2.319 24 Y HA 0.401 4.950 4.550 -0.001 0.000 0.328 24 Y C 0.335 176.233 175.900 -0.002 0.000 1.133 24 Y CA -0.280 57.814 58.100 -0.011 0.000 1.265 24 Y CB 0.688 39.143 38.460 -0.009 0.000 1.218 24 Y HN 0.363 nan 8.280 nan 0.000 0.508 25 I N 5.494 126.148 120.570 0.139 0.000 2.347 25 I HA 0.241 4.411 4.170 -0.001 0.000 0.283 25 I C -0.563 175.606 176.117 0.087 0.000 1.058 25 I CA -0.226 61.120 61.300 0.077 0.000 1.202 25 I CB 0.225 38.202 38.000 -0.039 0.000 1.386 25 I HN 0.462 nan 8.210 nan 0.000 0.475 26 I N 5.447 126.092 120.570 0.125 0.000 2.337 26 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 26 I C 1.165 177.349 176.117 0.111 0.000 1.046 26 I CA -0.170 61.190 61.300 0.101 0.000 1.324 26 I CB 0.830 38.877 38.000 0.078 0.000 1.409 26 I HN 0.569 nan 8.210 nan 0.000 0.494 27 G N 4.433 113.287 108.800 0.090 0.000 2.356 27 G HA2 0.330 4.289 3.960 -0.001 0.000 0.273 27 G HA3 0.330 4.289 3.960 -0.001 0.000 0.273 27 G C 0.719 175.682 174.900 0.105 0.000 1.213 27 G CA -0.225 44.939 45.100 0.107 0.000 0.955 27 G HN 0.870 nan 8.290 nan 0.000 0.454 28 A N 2.096 124.995 122.820 0.131 0.000 2.238 28 A HA 0.641 4.961 4.320 -0.001 0.000 0.210 28 A C 1.502 179.133 177.584 0.077 0.000 1.179 28 A CA 1.121 53.225 52.037 0.111 0.000 0.827 28 A CB -0.441 18.637 19.000 0.130 0.000 0.856 28 A HN 2.385 nan 8.150 nan 0.000 0.488 29 G N -1.009 107.848 108.800 0.096 0.000 2.655 29 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.680 29 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.680 29 G C -2.259 172.699 174.900 0.097 0.000 1.302 29 G CA -0.222 44.924 45.100 0.078 0.000 0.872 29 G HN 0.004 nan 8.290 nan 0.000 0.540 30 P HA 0.231 nan 4.420 nan 0.000 0.235 30 P C 1.366 178.764 177.300 0.163 0.000 1.177 30 P CA 2.300 65.483 63.100 0.138 0.000 0.785 30 P CB 0.517 32.289 31.700 0.120 0.000 0.885 31 G N -1.551 107.221 108.800 -0.047 0.000 4.444 31 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.158 31 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.158 31 G C -0.469 173.960 174.900 -0.785 0.000 1.789 31 G CA -0.229 44.636 45.100 -0.392 0.000 0.886 31 G HN 0.221 nan 8.290 nan 0.000 0.284 32 D N 1.820 121.887 120.400 -0.556 0.000 2.548 32 D HA 0.155 4.794 4.640 -0.001 0.000 0.231 32 D C -1.493 174.657 176.300 -0.251 0.000 1.142 32 D CA -0.455 53.325 54.000 -0.367 0.000 0.866 32 D CB 1.734 42.428 40.800 -0.177 0.000 1.190 32 D HN 0.023 nan 8.370 nan 0.000 0.469 33 P HA 0.083 nan 4.420 nan 0.000 0.239 33 P C -0.154 177.089 177.300 -0.096 0.000 1.188 33 P CA 0.443 63.448 63.100 -0.157 0.000 0.794 33 P CB 0.483 32.103 31.700 -0.134 0.000 0.937 34 D N -1.625 118.719 120.400 -0.094 0.000 2.398 34 D HA 0.142 4.781 4.640 -0.001 0.000 0.210 34 D C 1.035 177.310 176.300 -0.042 0.000 1.094 34 D CA 0.198 54.163 54.000 -0.058 0.000 0.839 34 D CB 0.019 40.791 40.800 -0.047 0.000 0.963 34 D HN 0.185 nan 8.370 nan 0.000 0.506 35 L N 1.191 122.386 121.223 -0.047 0.000 2.718 35 L HA 0.245 4.584 4.340 -0.001 0.000 0.242 35 L C 0.619 177.486 176.870 -0.005 0.000 1.203 35 L CA 0.074 54.903 54.840 -0.019 0.000 1.011 35 L CB -0.007 42.042 42.059 -0.017 0.000 1.250 35 L HN -0.028 nan 8.230 nan 0.000 0.437 36 I N 0.345 120.908 120.570 -0.011 0.000 2.359 36 I HA 0.193 4.362 4.170 -0.001 0.000 0.294 36 I C 0.949 177.068 176.117 0.003 0.000 0.987 36 I CA -0.417 60.885 61.300 0.004 0.000 1.225 36 I CB 1.601 39.605 38.000 0.007 0.000 1.366 36 I HN 0.153 nan 8.210 nan 0.000 0.466 37 T N 3.491 118.051 114.554 0.010 0.000 2.640 37 T HA 0.045 4.394 4.350 -0.001 0.000 0.316 37 T C 1.174 175.872 174.700 -0.004 0.000 1.036 37 T CA -0.500 61.602 62.100 0.004 0.000 1.009 37 T CB 0.991 69.864 68.868 0.007 0.000 1.017 37 T HN 0.432 nan 8.240 nan 0.000 0.530 38 V N 1.019 120.929 119.914 -0.006 0.000 2.255 38 V HA -0.072 4.047 4.120 -0.001 0.000 0.243 38 V C 2.929 179.013 176.094 -0.016 0.000 1.038 38 V CA 2.119 64.412 62.300 -0.011 0.000 1.008 38 V CB -0.840 30.977 31.823 -0.010 0.000 0.645 38 V HN 1.003 nan 8.190 nan 0.000 0.449 39 K N -0.202 120.190 120.400 -0.014 0.000 2.173 39 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 39 K C 1.966 178.547 176.600 -0.032 0.000 1.046 39 K CA 1.739 58.012 56.287 -0.022 0.000 0.929 39 K CB -0.556 31.939 32.500 -0.009 0.000 0.720 39 K HN 0.552 nan 8.250 nan 0.000 0.453 40 G N 0.992 109.782 108.800 -0.016 0.000 2.403 40 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 40 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 40 G C 1.316 176.203 174.900 -0.022 0.000 1.154 40 G CA 0.443 45.534 45.100 -0.014 0.000 0.784 40 G HN 0.312 nan 8.290 nan 0.000 0.538 41 L N -0.216 120.997 121.223 -0.017 0.000 2.362 41 L HA 0.223 4.562 4.340 -0.001 0.000 0.219 41 L C 2.376 179.228 176.870 -0.030 0.000 1.134 41 L CA 1.486 56.316 54.840 -0.016 0.000 0.807 41 L CB -0.029 42.022 42.059 -0.013 0.000 0.927 41 L HN 0.115 nan 8.230 nan 0.000 0.447 42 K N -1.519 118.851 120.400 -0.049 0.000 2.276 42 K HA 0.116 4.435 4.320 -0.001 0.000 0.198 42 K C 1.869 178.416 176.600 -0.089 0.000 1.052 42 K CA 0.342 56.595 56.287 -0.057 0.000 0.984 42 K CB 0.229 32.697 32.500 -0.054 0.000 0.836 42 K HN 0.310 nan 8.250 nan 0.000 0.490 43 L N 0.860 122.009 121.223 -0.124 0.000 2.162 43 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 43 L C 2.274 179.054 176.870 -0.151 0.000 1.086 43 L CA 0.431 55.139 54.840 -0.220 0.000 0.778 43 L CB -0.146 41.712 42.059 -0.336 0.000 0.928 43 L HN 0.185 nan 8.230 nan 0.000 0.446 44 L N -0.586 120.584 121.223 -0.087 0.000 2.201 44 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 44 L C 2.446 179.306 176.870 -0.016 0.000 1.105 44 L CA 1.542 56.364 54.840 -0.032 0.000 0.775 44 L CB -0.293 41.782 42.059 0.026 0.000 0.913 44 L HN 0.247 nan 8.230 nan 0.000 0.440 45 Q N -0.468 119.317 119.800 -0.026 0.000 2.172 45 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 45 Q C 1.703 177.690 176.000 -0.023 0.000 0.964 45 Q CA 1.667 57.460 55.803 -0.018 0.000 0.855 45 Q CB 0.067 28.792 28.738 -0.021 0.000 0.918 45 Q HN 0.817 nan 8.270 nan 0.000 0.444 46 Q N -0.939 118.835 119.800 -0.042 0.000 2.214 46 Q HA 0.380 4.719 4.340 -0.001 0.000 0.229 46 Q C 0.201 176.181 176.000 -0.033 0.000 0.835 46 Q CA -0.050 55.731 55.803 -0.036 0.000 0.953 46 Q CB 0.513 29.223 28.738 -0.047 0.000 1.131 46 Q HN 0.025 nan 8.270 nan 0.000 0.501 47 A N 1.669 124.463 122.820 -0.043 0.000 2.477 47 A HA 0.037 4.356 4.320 -0.001 0.000 0.246 47 A C 0.213 177.793 177.584 -0.008 0.000 1.078 47 A CA -0.067 51.953 52.037 -0.028 0.000 0.770 47 A CB 0.296 19.260 19.000 -0.060 0.000 1.011 47 A HN 0.251 nan 8.150 nan 0.000 0.494 48 D N 1.121 121.524 120.400 0.005 0.000 2.084 48 D HA -0.049 4.591 4.640 -0.001 0.000 0.196 48 D C 0.301 176.604 176.300 0.005 0.000 0.985 48 D CA 1.591 55.597 54.000 0.009 0.000 0.826 48 D CB -0.044 40.766 40.800 0.017 0.000 0.978 48 D HN 0.258 nan 8.370 nan 0.000 0.456 49 V N 2.001 121.915 119.914 -0.001 0.000 2.334 49 V HA 0.186 4.306 4.120 -0.001 0.000 0.281 49 V C -0.069 175.996 176.094 -0.049 0.000 1.016 49 V CA -0.593 61.699 62.300 -0.013 0.000 0.832 49 V CB 2.080 33.901 31.823 -0.003 0.000 0.999 49 V HN -0.188 nan 8.190 nan 0.000 0.439 50 V N 7.268 127.131 119.914 -0.086 0.000 2.385 50 V HA 0.365 4.484 4.120 -0.001 0.000 0.269 50 V C -0.019 175.876 176.094 -0.331 0.000 1.043 50 V CA -0.373 61.773 62.300 -0.256 0.000 0.906 50 V CB 1.157 32.807 31.823 -0.287 0.000 0.995 50 V HN 0.671 nan 8.190 nan 0.000 0.467 51 L N 5.897 126.930 121.223 -0.317 0.000 2.287 51 L HA 0.473 4.812 4.340 -0.001 0.000 0.280 51 L C -0.966 175.739 176.870 -0.274 0.000 1.055 51 L CA -0.462 54.256 54.840 -0.204 0.000 0.863 51 L CB -0.161 41.840 42.059 -0.096 0.000 1.245 51 L HN 0.474 nan 8.230 nan 0.000 0.432 52 Y N 2.250 122.539 120.300 -0.019 0.000 2.594 52 Y HA 0.511 5.060 4.550 -0.001 0.000 0.342 52 Y C 0.741 176.609 175.900 -0.055 0.000 1.010 52 Y CA -0.612 57.469 58.100 -0.032 0.000 1.270 52 Y CB 1.026 39.484 38.460 -0.003 0.000 1.125 52 Y HN 0.629 nan 8.280 nan 0.000 0.513 53 A N 3.445 126.257 122.820 -0.013 0.000 2.276 53 A HA 0.604 4.923 4.320 -0.001 0.000 0.300 53 A C -0.370 177.201 177.584 -0.021 0.000 1.235 53 A CA -0.075 51.929 52.037 -0.055 0.000 0.867 53 A CB 0.274 19.168 19.000 -0.175 0.000 1.137 53 A HN 0.762 nan 8.150 nan 0.000 0.527 54 D N 0.590 121.001 120.400 0.019 0.000 10.645 54 D HA -0.145 4.494 4.640 -0.001 0.000 0.291 54 D C -0.803 175.530 176.300 0.055 0.000 3.063 54 D CA 0.775 54.798 54.000 0.038 0.000 2.875 54 D CB -0.570 40.254 40.800 0.040 0.000 1.157 54 D HN 0.852 nan 8.370 nan 0.000 0.901 55 S N 3.976 119.702 115.700 0.044 0.000 2.426 55 S HA 0.672 5.141 4.470 -0.001 0.000 0.236 55 S C 0.392 175.014 174.600 0.036 0.000 1.368 55 S CA -0.361 57.862 58.200 0.037 0.000 1.154 55 S CB -0.235 62.974 63.200 0.015 0.000 1.037 55 S HN 0.433 nan 8.310 nan 0.000 0.481 56 L N 2.990 124.266 121.223 0.088 0.000 4.931 56 L HA 0.216 4.555 4.340 -0.001 0.000 0.503 56 L C -0.869 176.157 176.870 0.260 0.000 0.912 56 L CA -0.096 54.832 54.840 0.146 0.000 1.950 56 L CB 0.141 42.257 42.059 0.095 0.000 1.595 56 L HN 0.413 nan 8.230 nan 0.000 0.561 57 V N 0.183 120.229 119.914 0.220 0.000 2.667 57 V HA 0.505 4.624 4.120 -0.001 0.000 0.308 57 V C 0.355 176.553 176.094 0.173 0.000 1.048 57 V CA -0.204 62.184 62.300 0.147 0.000 0.928 57 V CB 2.345 34.176 31.823 0.013 0.000 1.004 57 V HN 0.254 nan 8.190 nan 0.000 0.444 58 S N 2.547 118.202 115.700 -0.074 0.000 2.617 58 S HA 0.222 4.691 4.470 -0.001 0.000 0.269 58 S C 0.648 175.169 174.600 -0.131 0.000 1.292 58 S CA -0.102 58.024 58.200 -0.123 0.000 1.010 58 S CB 1.556 64.403 63.200 -0.590 0.000 0.944 58 S HN 0.706 nan 8.310 nan 0.000 0.536 59 Q N 1.347 121.107 119.800 -0.066 0.000 2.062 59 Q HA 0.061 4.400 4.340 -0.001 0.000 0.196 59 Q C 1.200 177.140 176.000 -0.100 0.000 0.967 59 Q CA 1.661 57.423 55.803 -0.068 0.000 0.832 59 Q CB -0.337 28.391 28.738 -0.017 0.000 0.899 59 Q HN 0.741 nan 8.270 nan 0.000 0.442 60 D N -0.323 120.019 120.400 -0.098 0.000 2.384 60 D HA -0.090 4.550 4.640 -0.001 0.000 0.222 60 D C 1.442 177.661 176.300 -0.135 0.000 0.976 60 D CA 0.410 54.340 54.000 -0.116 0.000 0.915 60 D CB 0.103 40.827 40.800 -0.127 0.000 0.896 60 D HN 0.235 nan 8.370 nan 0.000 0.523 61 L N -0.014 121.109 121.223 -0.166 0.000 2.102 61 L HA 0.004 4.343 4.340 -0.001 0.000 0.202 61 L C 2.268 179.060 176.870 -0.129 0.000 1.076 61 L CA 0.404 55.167 54.840 -0.128 0.000 0.761 61 L CB -0.022 41.987 42.059 -0.083 0.000 0.921 61 L HN -0.011 nan 8.230 nan 0.000 0.444 62 I N 0.112 120.531 120.570 -0.252 0.000 2.315 62 I HA -0.312 3.857 4.170 -0.001 0.000 0.251 62 I C 2.313 178.370 176.117 -0.099 0.000 1.125 62 I CA 1.402 62.479 61.300 -0.371 0.000 1.392 62 I CB -0.428 37.302 38.000 -0.451 0.000 1.065 62 I HN 0.234 nan 8.210 nan 0.000 0.424 63 A N 0.153 122.931 122.820 -0.070 0.000 2.275 63 A HA 0.031 4.351 4.320 -0.001 0.000 0.212 63 A C 1.618 179.200 177.584 -0.004 0.000 1.201 63 A CA 0.077 52.100 52.037 -0.024 0.000 0.843 63 A CB -0.116 18.863 19.000 -0.034 0.000 0.873 63 A HN 0.243 nan 8.150 nan 0.000 0.492 64 K N 1.635 122.036 120.400 0.002 0.000 2.589 64 K HA 0.081 4.400 4.320 -0.001 0.000 0.204 64 K C -0.016 176.606 176.600 0.038 0.000 1.029 64 K CA 0.223 56.517 56.287 0.011 0.000 1.177 64 K CB -0.217 32.287 32.500 0.007 0.000 0.902 64 K HN 0.531 nan 8.250 nan 0.000 0.501 65 S N 1.555 117.293 115.700 0.063 0.000 2.652 65 S HA 0.213 4.682 4.470 -0.001 0.000 0.270 65 S C 0.289 174.910 174.600 0.035 0.000 1.243 65 S CA -1.063 57.174 58.200 0.061 0.000 0.999 65 S CB 1.436 64.689 63.200 0.089 0.000 0.973 65 S HN 0.271 nan 8.310 nan 0.000 0.544 66 K N -0.340 120.073 120.400 0.021 0.000 2.234 66 K HA 0.226 4.545 4.320 -0.001 0.000 0.251 66 K C -2.903 173.709 176.600 0.020 0.000 1.011 66 K CA -1.127 55.169 56.287 0.015 0.000 0.889 66 K CB -1.069 31.436 32.500 0.008 0.000 1.011 66 K HN 0.244 nan 8.250 nan 0.000 0.505 67 P HA 0.135 nan 4.420 nan 0.000 0.276 67 P C 0.246 177.554 177.300 0.014 0.000 1.243 67 P CA 0.330 63.439 63.100 0.014 0.000 0.768 67 P CB 1.152 32.858 31.700 0.010 0.000 0.856 68 G N 2.250 111.060 108.800 0.016 0.000 2.909 68 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.198 68 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.198 68 G C 0.335 175.245 174.900 0.017 0.000 1.124 68 G CA -0.075 45.034 45.100 0.014 0.000 0.796 68 G HN 0.769 nan 8.290 nan 0.000 0.489 69 A N 1.451 124.285 122.820 0.022 0.000 2.587 69 A HA 0.429 4.748 4.320 -0.001 0.000 0.235 69 A C 0.630 178.230 177.584 0.027 0.000 1.044 69 A CA 1.350 53.402 52.037 0.024 0.000 0.754 69 A CB -0.076 18.945 19.000 0.035 0.000 0.968 69 A HN 1.244 nan 8.150 nan 0.000 0.509 70 E N 2.295 122.507 120.200 0.021 0.000 2.289 70 E HA 0.410 4.759 4.350 -0.001 0.000 0.278 70 E C -1.108 175.512 176.600 0.034 0.000 1.032 70 E CA -0.681 55.733 56.400 0.024 0.000 0.854 70 E CB 0.915 30.625 29.700 0.017 0.000 1.046 70 E HN 0.300 nan 8.360 nan 0.000 0.409 71 V N 6.320 126.268 119.914 0.058 0.000 2.385 71 V HA 0.229 4.348 4.120 -0.001 0.000 0.269 71 V C 0.140 176.282 176.094 0.080 0.000 1.043 71 V CA -0.432 61.923 62.300 0.091 0.000 0.906 71 V CB 0.418 32.340 31.823 0.165 0.000 0.995 71 V HN 0.643 nan 8.190 nan 0.000 0.467 72 L N 5.189 126.450 121.223 0.063 0.000 2.329 72 L HA 0.591 4.931 4.340 -0.001 0.000 0.279 72 L C -0.205 176.711 176.870 0.077 0.000 1.014 72 L CA -0.880 53.991 54.840 0.053 0.000 0.814 72 L CB 1.994 44.063 42.059 0.018 0.000 1.257 72 L HN 0.493 nan 8.230 nan 0.000 0.424 73 K N 1.517 121.960 120.400 0.072 0.000 2.183 73 K HA 0.500 4.820 4.320 -0.001 0.000 0.274 73 K C -0.216 176.407 176.600 0.040 0.000 1.009 73 K CA -0.391 55.940 56.287 0.073 0.000 0.888 73 K CB 1.588 34.130 32.500 0.069 0.000 1.078 73 K HN 0.605 nan 8.250 nan 0.000 0.459 74 T N -0.923 113.646 114.554 0.026 0.000 2.905 74 T HA 0.812 5.161 4.350 -0.001 0.000 0.283 74 T C 0.582 175.289 174.700 0.011 0.000 1.031 74 T CA -0.221 61.884 62.100 0.008 0.000 1.002 74 T CB 1.845 70.704 68.868 -0.015 0.000 1.200 74 T HN 0.551 nan 8.240 nan 0.000 0.560 75 A N -0.156 122.671 122.820 0.012 0.000 2.826 75 A HA 0.079 4.398 4.320 -0.001 0.000 0.200 75 A C 1.558 179.160 177.584 0.030 0.000 0.638 75 A CA 0.617 52.664 52.037 0.018 0.000 1.921 75 A CB -1.753 17.258 19.000 0.018 0.000 0.981 75 A HN 1.651 nan 8.150 nan 0.000 0.633 76 G N -0.408 108.412 108.800 0.033 0.000 3.189 76 G HA2 0.454 4.414 3.960 -0.001 0.000 0.225 76 G HA3 0.454 4.414 3.960 -0.001 0.000 0.225 76 G C 0.461 175.399 174.900 0.064 0.000 1.159 76 G CA 0.819 45.944 45.100 0.042 0.000 0.763 76 G HN 0.564 nan 8.290 nan 0.000 0.549 77 M N 1.483 121.118 119.600 0.059 0.000 2.368 77 M HA 0.371 4.850 4.480 -0.001 0.000 0.311 77 M C -0.295 176.062 176.300 0.096 0.000 1.168 77 M CA -0.910 54.431 55.300 0.069 0.000 1.044 77 M CB 1.254 33.856 32.600 0.003 0.000 1.506 77 M HN 0.331 nan 8.290 nan 0.000 0.475 78 H N 2.314 121.390 119.070 0.011 0.000 2.495 78 H HA 0.251 4.806 4.556 -0.001 0.000 0.348 78 H C 0.250 175.585 175.328 0.012 0.000 1.113 78 H CA -0.850 55.204 56.048 0.011 0.000 1.195 78 H CB 0.913 30.681 29.762 0.009 0.000 1.521 78 H HN 0.735 nan 8.280 nan 0.000 0.509 79 L N 2.378 123.614 121.223 0.022 0.000 2.229 79 L HA -0.404 3.935 4.340 -0.001 0.000 0.250 79 L C 2.326 179.137 176.870 -0.098 0.000 1.110 79 L CA 2.665 57.494 54.840 -0.018 0.000 0.838 79 L CB -0.657 41.419 42.059 0.029 0.000 0.962 79 L HN 0.871 nan 8.230 nan 0.000 0.437 80 E N -1.138 119.042 120.200 -0.034 0.000 2.187 80 E HA -0.312 4.037 4.350 -0.001 0.000 0.199 80 E C 2.062 178.543 176.600 -0.198 0.000 1.004 80 E CA 1.500 57.858 56.400 -0.070 0.000 0.813 80 E CB -0.364 29.349 29.700 0.022 0.000 0.736 80 E HN 0.651 nan 8.360 nan 0.000 0.468 81 E N 0.742 120.639 120.200 -0.505 0.000 2.077 81 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 81 E C 2.134 178.595 176.600 -0.232 0.000 0.989 81 E CA 0.966 57.105 56.400 -0.436 0.000 0.800 81 E CB -0.085 29.112 29.700 -0.840 0.000 0.746 81 E HN 0.238 nan 8.360 nan 0.000 0.452 82 M N 0.295 119.772 119.600 -0.206 0.000 2.080 82 M HA -0.193 4.287 4.480 -0.001 0.000 0.260 82 M C 2.139 178.399 176.300 -0.067 0.000 1.068 82 M CA 1.533 56.770 55.300 -0.105 0.000 1.109 82 M CB -0.045 32.511 32.600 -0.073 0.000 1.342 82 M HN 0.000 nan 8.290 nan 0.000 0.405 83 V N 0.603 120.475 119.914 -0.070 0.000 2.261 83 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 83 V C 2.657 178.728 176.094 -0.038 0.000 1.047 83 V CA 2.191 64.465 62.300 -0.043 0.000 1.015 83 V CB -1.842 29.962 31.823 -0.032 0.000 0.642 83 V HN 0.756 nan 8.190 nan 0.000 0.446 84 G N -0.558 108.215 108.800 -0.045 0.000 2.418 84 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 84 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 84 G C 1.690 176.575 174.900 -0.025 0.000 1.158 84 G CA 1.533 46.615 45.100 -0.029 0.000 0.771 84 G HN 0.473 nan 8.290 nan 0.000 0.545 85 T N 1.050 115.583 114.554 -0.035 0.000 2.684 85 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 85 T C 2.386 177.079 174.700 -0.012 0.000 1.036 85 T CA 1.457 63.544 62.100 -0.021 0.000 1.148 85 T CB -0.234 68.617 68.868 -0.027 0.000 0.863 85 T HN 0.168 nan 8.240 nan 0.000 0.436 86 M N 0.151 119.742 119.600 -0.015 0.000 2.073 86 M HA -0.115 4.365 4.480 -0.001 0.000 0.258 86 M C 2.139 178.440 176.300 0.002 0.000 1.070 86 M CA 1.524 56.821 55.300 -0.005 0.000 1.103 86 M CB -0.402 32.191 32.600 -0.011 0.000 1.321 86 M HN 0.147 nan 8.290 nan 0.000 0.405 87 L N 0.748 121.970 121.223 -0.002 0.000 2.051 87 L HA -0.312 4.027 4.340 -0.001 0.000 0.214 87 L C 1.936 178.816 176.870 0.017 0.000 1.076 87 L CA 1.968 56.811 54.840 0.005 0.000 0.758 87 L CB -1.170 40.889 42.059 -0.000 0.000 0.890 87 L HN 0.326 nan 8.230 nan 0.000 0.433 88 D N -1.119 119.288 120.400 0.011 0.000 2.104 88 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 88 D C 2.319 178.631 176.300 0.020 0.000 0.994 88 D CA 0.940 54.948 54.000 0.014 0.000 0.830 88 D CB -0.157 40.647 40.800 0.007 0.000 0.959 88 D HN 0.204 nan 8.370 nan 0.000 0.452 89 R N -0.033 120.479 120.500 0.020 0.000 2.092 89 R HA 0.056 4.395 4.340 -0.001 0.000 0.231 89 R C 2.378 178.705 176.300 0.045 0.000 1.119 89 R CA 0.404 56.519 56.100 0.025 0.000 0.970 89 R CB -0.574 29.738 30.300 0.019 0.000 0.864 89 R HN 0.326 nan 8.270 nan 0.000 0.440 90 M N -0.009 119.626 119.600 0.058 0.000 2.086 90 M HA -0.137 4.342 4.480 -0.001 0.000 0.261 90 M C 2.171 178.567 176.300 0.161 0.000 1.067 90 M CA 1.658 57.022 55.300 0.106 0.000 1.116 90 M CB -0.156 32.486 32.600 0.069 0.000 1.348 90 M HN 0.009 nan 8.290 nan 0.000 0.407 91 R N -0.285 120.279 120.500 0.105 0.000 2.193 91 R HA -0.138 4.201 4.340 -0.001 0.000 0.229 91 R C 1.643 177.958 176.300 0.026 0.000 1.110 91 R CA 0.934 57.091 56.100 0.095 0.000 0.988 91 R CB -0.350 29.982 30.300 0.052 0.000 0.871 91 R HN 0.505 nan 8.270 nan 0.000 0.458 92 E N -0.280 119.935 120.200 0.025 0.000 2.482 92 E HA -0.043 4.307 4.350 -0.001 0.000 0.196 92 E C 0.728 177.294 176.600 -0.057 0.000 1.047 92 E CA 0.422 56.814 56.400 -0.014 0.000 0.869 92 E CB 0.254 29.954 29.700 0.000 0.000 0.836 92 E HN 0.551 nan 8.360 nan 0.000 0.520 93 G N 1.786 110.531 108.800 -0.091 0.000 2.157 93 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.248 93 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.248 93 G C 0.296 175.186 174.900 -0.016 0.000 0.979 93 G CA 0.538 45.541 45.100 -0.162 0.000 0.650 93 G HN 0.172 nan 8.290 nan 0.000 0.529 94 K N -0.224 120.196 120.400 0.034 0.000 2.107 94 K HA 0.687 5.006 4.320 -0.001 0.000 0.251 94 K C 0.638 177.289 176.600 0.085 0.000 1.012 94 K CA -0.563 55.753 56.287 0.048 0.000 0.920 94 K CB 0.566 33.086 32.500 0.032 0.000 1.033 94 K HN 0.161 nan 8.250 nan 0.000 0.478 95 M N 3.830 123.477 119.600 0.078 0.000 2.069 95 M HA 0.239 4.718 4.480 -0.001 0.000 0.349 95 M C -1.465 174.886 176.300 0.085 0.000 1.194 95 M CA -0.666 54.696 55.300 0.103 0.000 1.081 95 M CB 0.575 33.230 32.600 0.092 0.000 1.500 95 M HN 0.246 nan 8.290 nan 0.000 0.438 96 V N 4.973 124.954 119.914 0.110 0.000 2.850 96 V HA 0.701 4.821 4.120 -0.001 0.000 0.315 96 V C -0.540 175.641 176.094 0.144 0.000 1.064 96 V CA -0.685 61.662 62.300 0.080 0.000 0.979 96 V CB 2.252 34.109 31.823 0.055 0.000 1.039 96 V HN 0.615 nan 8.190 nan 0.000 0.452 97 V N 3.054 123.015 119.914 0.079 0.000 2.777 97 V HA 0.522 4.641 4.120 -0.001 0.000 0.306 97 V C -0.547 175.538 176.094 -0.015 0.000 1.112 97 V CA -0.727 61.614 62.300 0.068 0.000 0.917 97 V CB 2.215 34.022 31.823 -0.027 0.000 1.018 97 V HN 0.864 nan 8.190 nan 0.000 0.426 98 R N 3.113 123.628 120.500 0.025 0.000 2.494 98 R HA 0.809 5.148 4.340 -0.001 0.000 0.305 98 R C -1.777 174.593 176.300 0.117 0.000 0.959 98 R CA -0.422 55.689 56.100 0.018 0.000 0.864 98 R CB 2.023 32.385 30.300 0.103 0.000 1.159 98 R HN 0.513 nan 8.270 nan 0.000 0.446 99 V N 5.264 125.180 119.914 0.004 0.000 2.326 99 V HA 0.318 4.438 4.120 -0.001 0.000 0.281 99 V C -0.183 175.999 176.094 0.147 0.000 1.015 99 V CA -0.768 61.592 62.300 0.100 0.000 0.823 99 V CB 0.987 32.887 31.823 0.129 0.000 1.009 99 V HN 0.775 nan 8.190 nan 0.000 0.436 100 H N 1.943 121.073 119.070 0.100 0.000 2.487 100 H HA 0.341 4.896 4.556 -0.001 0.000 0.333 100 H C 0.281 175.686 175.328 0.128 0.000 1.114 100 H CA -0.643 55.472 56.048 0.111 0.000 1.310 100 H CB 1.746 31.559 29.762 0.085 0.000 1.462 100 H HN 0.466 nan 8.280 nan 0.000 0.516 101 T N 1.669 116.364 114.554 0.236 0.000 2.903 101 T HA 0.155 4.504 4.350 -0.001 0.000 0.314 101 T C 1.227 176.053 174.700 0.210 0.000 1.078 101 T CA 0.900 63.124 62.100 0.207 0.000 1.114 101 T CB 0.524 69.511 68.868 0.199 0.000 0.987 101 T HN 0.905 nan 8.240 nan 0.000 0.548 102 G N 2.731 111.645 108.800 0.189 0.000 2.611 102 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.301 102 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.301 102 G C -0.227 174.770 174.900 0.162 0.000 1.233 102 G CA 0.446 45.660 45.100 0.189 0.000 0.993 102 G HN 0.869 nan 8.290 nan 0.000 0.553 103 D N 1.303 121.795 120.400 0.152 0.000 2.278 103 D HA 0.487 5.126 4.640 -0.001 0.000 0.245 103 D C -1.536 174.799 176.300 0.058 0.000 1.052 103 D CA -1.612 52.446 54.000 0.096 0.000 0.834 103 D CB 1.950 42.806 40.800 0.093 0.000 1.194 103 D HN 0.048 nan 8.370 nan 0.000 0.481 104 P HA 0.053 nan 4.420 nan 0.000 0.239 104 P C 0.580 177.829 177.300 -0.084 0.000 1.184 104 P CA 0.296 63.344 63.100 -0.086 0.000 0.760 104 P CB 0.172 31.698 31.700 -0.290 0.000 0.884 105 A N -1.321 121.459 122.820 -0.065 0.000 2.178 105 A HA 0.159 4.479 4.320 -0.001 0.000 0.211 105 A C 1.082 178.574 177.584 -0.152 0.000 1.157 105 A CA 0.588 52.568 52.037 -0.096 0.000 0.780 105 A CB -0.437 18.526 19.000 -0.061 0.000 0.828 105 A HN 0.031 nan 8.150 nan 0.000 0.476 106 M N 0.794 120.299 119.600 -0.158 0.000 2.055 106 M HA 0.302 4.782 4.480 -0.001 0.000 0.346 106 M C -1.087 175.031 176.300 -0.303 0.000 1.074 106 M CA -0.556 54.518 55.300 -0.377 0.000 1.009 106 M CB -0.321 31.939 32.600 -0.567 0.000 1.423 106 M HN 0.401 nan 8.290 nan 0.000 0.410 107 Y N 0.015 120.232 120.300 -0.138 0.000 3.234 107 Y HA -0.247 4.303 4.550 -0.001 0.000 0.207 107 Y C 1.274 177.172 175.900 -0.003 0.000 1.316 107 Y CA 0.595 58.645 58.100 -0.082 0.000 1.309 107 Y CB -2.419 35.985 38.460 -0.094 0.000 1.408 107 Y HN 0.798 nan 8.280 nan 0.000 0.544 108 G N 0.377 109.228 108.800 0.085 0.000 2.408 108 G HA2 0.247 4.207 3.960 -0.001 0.000 0.213 108 G HA3 0.247 4.207 3.960 -0.001 0.000 0.213 108 G C 1.042 176.064 174.900 0.203 0.000 1.177 108 G CA 0.411 45.589 45.100 0.131 0.000 0.802 108 G HN 1.726 nan 8.290 nan 0.000 0.533 109 A N -0.082 122.809 122.820 0.117 0.000 2.648 109 A HA -0.140 4.179 4.320 -0.001 0.000 0.297 109 A C 1.181 178.826 177.584 0.103 0.000 1.467 109 A CA 1.019 53.118 52.037 0.104 0.000 0.731 109 A CB -2.180 16.896 19.000 0.127 0.000 1.085 109 A HN 1.215 nan 8.150 nan 0.000 0.437 110 I N -3.799 116.787 120.570 0.027 0.000 4.139 110 I HA 0.158 4.327 4.170 -0.001 0.000 0.335 110 I C 1.670 177.787 176.117 0.001 0.000 1.327 110 I CA 0.057 61.361 61.300 0.008 0.000 1.112 110 I CB -0.309 37.621 38.000 -0.117 0.000 1.058 110 I HN 0.290 nan 8.210 nan 0.000 0.396 111 M N 2.195 121.795 119.600 -0.000 0.000 2.117 111 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 111 M C 1.988 178.288 176.300 0.000 0.000 1.065 111 M CA 1.836 57.133 55.300 -0.006 0.000 1.114 111 M CB -0.896 31.700 32.600 -0.007 0.000 1.361 111 M HN 0.357 nan 8.290 nan 0.000 0.408 112 E N -0.634 119.573 120.200 0.012 0.000 2.060 112 E HA -0.184 4.165 4.350 -0.001 0.000 0.189 112 E C 1.889 178.494 176.600 0.008 0.000 0.974 112 E CA 0.959 57.366 56.400 0.011 0.000 0.808 112 E CB -0.347 29.363 29.700 0.017 0.000 0.768 112 E HN 0.677 nan 8.360 nan 0.000 0.453 113 Q N 1.405 121.215 119.800 0.015 0.000 2.045 113 Q HA -0.256 4.083 4.340 -0.001 0.000 0.206 113 Q C 2.162 178.161 176.000 -0.002 0.000 0.991 113 Q CA 1.903 57.712 55.803 0.010 0.000 0.851 113 Q CB -0.466 28.289 28.738 0.029 0.000 0.911 113 Q HN 0.219 nan 8.270 nan 0.000 0.418 114 M N 0.557 120.153 119.600 -0.005 0.000 2.399 114 M HA -0.232 4.247 4.480 -0.001 0.000 0.263 114 M C 2.328 178.617 176.300 -0.019 0.000 1.067 114 M CA 2.091 57.380 55.300 -0.019 0.000 1.084 114 M CB -0.756 31.828 32.600 -0.028 0.000 1.252 114 M HN 0.169 nan 8.290 nan 0.000 0.454 115 V N 1.034 120.939 119.914 -0.015 0.000 2.380 115 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 115 V C 2.379 178.465 176.094 -0.013 0.000 1.063 115 V CA 1.798 64.089 62.300 -0.014 0.000 1.055 115 V CB -0.823 30.994 31.823 -0.009 0.000 0.657 115 V HN 0.465 nan 8.190 nan 0.000 0.455 116 L N -1.198 120.019 121.223 -0.010 0.000 2.131 116 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 116 L C 2.372 179.233 176.870 -0.016 0.000 1.092 116 L CA 1.448 56.282 54.840 -0.010 0.000 0.759 116 L CB -0.482 41.573 42.059 -0.007 0.000 0.903 116 L HN 0.335 nan 8.230 nan 0.000 0.435 117 L N -0.518 120.693 121.223 -0.020 0.000 2.095 117 L HA -0.139 4.200 4.340 -0.001 0.000 0.204 117 L C 2.637 179.488 176.870 -0.033 0.000 1.080 117 L CA 1.164 55.988 54.840 -0.027 0.000 0.759 117 L CB -0.160 41.882 42.059 -0.029 0.000 0.914 117 L HN 0.195 nan 8.230 nan 0.000 0.439 118 K N -0.445 119.936 120.400 -0.033 0.000 2.155 118 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 118 K C 2.028 178.609 176.600 -0.031 0.000 1.052 118 K CA 0.463 56.727 56.287 -0.037 0.000 0.948 118 K CB -0.019 32.460 32.500 -0.035 0.000 0.728 118 K HN 0.258 nan 8.250 nan 0.000 0.448 119 R N 1.454 121.940 120.500 -0.024 0.000 2.196 119 R HA -0.194 4.146 4.340 -0.001 0.000 0.244 119 R C 1.553 177.841 176.300 -0.020 0.000 1.121 119 R CA 1.680 57.769 56.100 -0.019 0.000 0.930 119 R CB -0.469 29.823 30.300 -0.014 0.000 0.890 119 R HN 0.260 nan 8.270 nan 0.000 0.435 120 E N 0.431 120.618 120.200 -0.021 0.000 2.461 120 E HA -0.002 4.348 4.350 -0.001 0.000 0.196 120 E C 0.575 177.156 176.600 -0.031 0.000 1.129 120 E CA 0.636 57.023 56.400 -0.021 0.000 0.902 120 E CB -0.135 29.554 29.700 -0.017 0.000 0.963 120 E HN 0.587 nan 8.360 nan 0.000 0.503 121 G N 1.693 110.470 108.800 -0.038 0.000 2.412 121 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.297 121 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.297 121 G C 0.426 175.286 174.900 -0.068 0.000 0.965 121 G CA 0.306 45.377 45.100 -0.049 0.000 1.134 121 G HN 0.177 nan 8.290 nan 0.000 0.511 122 V N 0.080 119.953 119.914 -0.070 0.000 2.953 122 V HA 0.360 4.480 4.120 -0.001 0.000 0.304 122 V C 0.725 176.756 176.094 -0.106 0.000 1.073 122 V CA -0.485 61.758 62.300 -0.094 0.000 1.064 122 V CB 1.677 33.454 31.823 -0.076 0.000 1.047 122 V HN 0.475 nan 8.190 nan 0.000 0.478 123 D N 1.562 121.880 120.400 -0.137 0.000 2.210 123 D HA 0.361 5.000 4.640 -0.001 0.000 0.249 123 D C -0.473 175.729 176.300 -0.162 0.000 1.062 123 D CA -0.316 53.602 54.000 -0.136 0.000 0.891 123 D CB 1.028 41.742 40.800 -0.143 0.000 1.186 123 D HN 0.131 nan 8.370 nan 0.000 0.432 124 I N 1.666 122.152 120.570 -0.141 0.000 2.664 124 I HA 0.389 4.558 4.170 -0.001 0.000 0.308 124 I C 0.415 176.439 176.117 -0.156 0.000 0.984 124 I CA -0.546 60.664 61.300 -0.151 0.000 1.213 124 I CB 0.971 38.914 38.000 -0.095 0.000 1.379 124 I HN 0.423 nan 8.210 nan 0.000 0.501 125 E N 3.986 124.085 120.200 -0.168 0.000 2.274 125 E HA 0.513 4.863 4.350 -0.001 0.000 0.269 125 E C -1.605 174.991 176.600 -0.008 0.000 0.891 125 E CA -0.424 55.920 56.400 -0.093 0.000 0.784 125 E CB 2.032 31.645 29.700 -0.145 0.000 1.225 125 E HN 0.452 nan 8.360 nan 0.000 0.412 126 I N 3.486 124.058 120.570 0.002 0.000 2.437 126 I HA 0.325 4.494 4.170 -0.001 0.000 0.298 126 I C -0.453 175.686 176.117 0.037 0.000 0.984 126 I CA -1.040 60.266 61.300 0.009 0.000 1.214 126 I CB 1.925 39.909 38.000 -0.028 0.000 1.365 126 I HN 0.257 nan 8.210 nan 0.000 0.469 127 V N 7.893 127.838 119.914 0.050 0.000 2.313 127 V HA 0.288 4.407 4.120 -0.001 0.000 0.278 127 V C -1.835 174.280 176.094 0.035 0.000 1.017 127 V CA -1.512 60.818 62.300 0.050 0.000 0.823 127 V CB 1.078 32.937 31.823 0.060 0.000 1.010 127 V HN 0.616 nan 8.190 nan 0.000 0.443 128 P HA 0.251 nan 4.420 nan 0.000 0.272 128 P C 0.026 177.350 177.300 0.039 0.000 1.254 128 P CA 0.153 63.268 63.100 0.026 0.000 0.795 128 P CB 1.205 32.916 31.700 0.019 0.000 1.022 129 G N -1.220 107.612 108.800 0.053 0.000 2.630 129 G HA2 0.495 4.454 3.960 -0.001 0.000 0.296 129 G HA3 0.495 4.454 3.960 -0.001 0.000 0.296 129 G C -1.184 173.772 174.900 0.094 0.000 1.285 129 G CA -0.682 44.462 45.100 0.073 0.000 0.958 129 G HN 0.310 nan 8.290 nan 0.000 0.479 130 V N 0.955 120.926 119.914 0.095 0.000 2.389 130 V HA 0.312 4.431 4.120 -0.001 0.000 0.264 130 V C 1.058 177.264 176.094 0.187 0.000 1.049 130 V CA -0.396 61.982 62.300 0.131 0.000 0.932 130 V CB 0.704 32.590 31.823 0.105 0.000 1.011 130 V HN 0.745 nan 8.190 nan 0.000 0.475 131 T N 3.515 118.224 114.554 0.257 0.000 2.900 131 T HA 0.072 4.422 4.350 -0.001 0.000 0.307 131 T C 1.440 176.277 174.700 0.228 0.000 1.065 131 T CA 0.412 62.672 62.100 0.268 0.000 1.105 131 T CB 0.905 69.962 68.868 0.314 0.000 0.979 131 T HN 1.017 nan 8.240 nan 0.000 0.544 132 S N 2.601 118.416 115.700 0.191 0.000 2.461 132 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 132 S C 2.133 176.688 174.600 -0.074 0.000 1.005 132 S CA 0.885 59.124 58.200 0.066 0.000 0.942 132 S CB -0.573 62.649 63.200 0.036 0.000 0.776 132 S HN 0.562 nan 8.310 nan 0.000 0.514 133 V N 1.388 121.210 119.914 -0.153 0.000 2.251 133 V HA -0.311 3.809 4.120 -0.001 0.000 0.259 133 V C 2.263 178.237 176.094 -0.199 0.000 1.078 133 V CA 2.626 64.740 62.300 -0.310 0.000 1.072 133 V CB -1.163 30.305 31.823 -0.591 0.000 0.681 133 V HN 0.514 nan 8.190 nan 0.000 0.454 134 F N 0.227 120.208 119.950 0.052 0.000 2.149 134 F HA 0.088 4.615 4.527 -0.000 0.000 0.294 134 F C 2.389 178.211 175.800 0.037 0.000 1.095 134 F CA 0.988 59.019 58.000 0.050 0.000 1.276 134 F CB -1.422 37.615 39.000 0.062 0.000 1.023 134 F HN 0.086 nan 8.300 nan 0.000 0.480 135 A N 0.343 123.277 122.820 0.190 0.000 1.865 135 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 135 A C 2.463 180.088 177.584 0.067 0.000 1.191 135 A CA 2.259 54.361 52.037 0.109 0.000 0.623 135 A CB -1.436 17.620 19.000 0.094 0.000 0.826 135 A HN 0.309 nan 8.150 nan 0.000 0.444 136 A N -0.207 122.627 122.820 0.022 0.000 1.883 136 A HA 0.072 4.391 4.320 -0.001 0.000 0.217 136 A C 2.529 180.128 177.584 0.025 0.000 1.186 136 A CA 2.503 54.542 52.037 0.003 0.000 0.624 136 A CB -1.147 17.825 19.000 -0.046 0.000 0.822 136 A HN 1.220 nan 8.150 nan 0.000 0.444 137 A N -0.391 122.453 122.820 0.041 0.000 1.972 137 A HA 0.159 4.478 4.320 -0.001 0.000 0.219 137 A C 2.460 180.081 177.584 0.062 0.000 1.169 137 A CA 2.056 54.127 52.037 0.057 0.000 0.635 137 A CB -0.902 18.158 19.000 0.100 0.000 0.810 137 A HN 1.077 nan 8.150 nan 0.000 0.446 138 A N -0.117 122.747 122.820 0.074 0.000 1.902 138 A HA 0.179 4.499 4.320 -0.001 0.000 0.217 138 A C 2.510 180.123 177.584 0.049 0.000 1.181 138 A CA 2.049 54.125 52.037 0.066 0.000 0.623 138 A CB -0.996 18.045 19.000 0.068 0.000 0.818 138 A HN 0.988 nan 8.150 nan 0.000 0.443 139 A N -0.183 122.666 122.820 0.047 0.000 1.855 139 A HA 0.211 4.530 4.320 -0.001 0.000 0.215 139 A C 2.487 180.093 177.584 0.036 0.000 1.191 139 A CA 2.045 54.107 52.037 0.041 0.000 0.613 139 A CB -1.065 17.960 19.000 0.041 0.000 0.829 139 A HN 1.091 nan 8.150 nan 0.000 0.442 140 A N -1.145 121.696 122.820 0.035 0.000 2.066 140 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 140 A C 0.737 178.339 177.584 0.031 0.000 1.157 140 A CA 1.143 53.198 52.037 0.030 0.000 0.670 140 A CB -0.502 18.514 19.000 0.026 0.000 0.804 140 A HN 0.644 nan 8.150 nan 0.000 0.453 141 E N -2.166 118.055 120.200 0.035 0.000 2.340 141 E HA -0.197 4.153 4.350 -0.001 0.000 0.240 141 E C -0.006 176.617 176.600 0.037 0.000 1.154 141 E CA 0.237 56.658 56.400 0.035 0.000 0.717 141 E CB -2.273 27.444 29.700 0.030 0.000 1.250 141 E HN 0.804 nan 8.360 nan 0.000 0.386 142 A N 1.817 124.663 122.820 0.043 0.000 2.273 142 A HA 0.399 4.719 4.320 -0.001 0.000 0.320 142 A C 0.169 177.788 177.584 0.058 0.000 1.358 142 A CA -0.417 51.648 52.037 0.046 0.000 0.910 142 A CB 0.750 19.776 19.000 0.043 0.000 1.159 142 A HN 0.313 nan 8.150 nan 0.000 0.526 143 E N 1.979 122.213 120.200 0.055 0.000 2.508 143 E HA 0.055 4.404 4.350 -0.001 0.000 0.266 143 E C 0.196 176.840 176.600 0.074 0.000 1.010 143 E CA 0.115 56.555 56.400 0.067 0.000 0.955 143 E CB 0.301 30.032 29.700 0.052 0.000 0.946 143 E HN 0.649 nan 8.360 nan 0.000 0.454 144 L N 3.024 124.305 121.223 0.097 0.000 2.591 144 L HA 0.120 4.460 4.340 -0.001 0.000 0.228 144 L C 0.594 177.509 176.870 0.075 0.000 1.133 144 L CA 0.105 54.998 54.840 0.088 0.000 0.880 144 L CB -0.577 41.543 42.059 0.103 0.000 1.033 144 L HN 0.504 nan 8.230 nan 0.000 0.450 145 T N -1.812 112.782 114.554 0.067 0.000 2.840 145 T HA 0.635 4.984 4.350 -0.001 0.000 0.287 145 T C -0.607 174.118 174.700 0.042 0.000 0.991 145 T CA -0.485 61.648 62.100 0.054 0.000 0.964 145 T CB 2.340 71.240 68.868 0.054 0.000 0.954 145 T HN -0.200 nan 8.240 nan 0.000 0.438 146 I N 4.128 124.718 120.570 0.034 0.000 2.468 146 I HA 0.440 4.609 4.170 -0.001 0.000 0.285 146 I C -2.513 173.614 176.117 0.017 0.000 1.039 146 I CA -3.165 58.151 61.300 0.027 0.000 1.074 146 I CB 1.654 39.672 38.000 0.030 0.000 1.228 146 I HN 0.417 nan 8.210 nan 0.000 0.436 147 P HA 0.096 nan 4.420 nan 0.000 0.265 147 P C 0.113 177.412 177.300 -0.001 0.000 1.187 147 P CA 0.579 63.682 63.100 0.006 0.000 0.766 147 P CB 0.494 32.196 31.700 0.003 0.000 0.820 148 D N -0.640 119.757 120.400 -0.006 0.000 2.921 148 D HA -0.195 4.444 4.640 -0.001 0.000 0.202 148 D C 0.736 177.024 176.300 -0.019 0.000 1.082 148 D CA 1.114 55.105 54.000 -0.014 0.000 1.014 148 D CB -1.023 39.765 40.800 -0.019 0.000 1.120 148 D HN 0.339 nan 8.370 nan 0.000 0.416 149 L N -1.639 119.578 121.223 -0.010 0.000 2.862 149 L HA 0.250 4.589 4.340 -0.001 0.000 0.169 149 L C 0.303 177.172 176.870 -0.001 0.000 1.164 149 L CA 1.425 56.257 54.840 -0.013 0.000 0.858 149 L CB 0.894 42.954 42.059 0.001 0.000 1.329 149 L HN 0.152 nan 8.230 nan 0.000 0.514 150 T N -1.398 113.165 114.554 0.014 0.000 2.932 150 T HA 0.292 4.641 4.350 -0.001 0.000 0.318 150 T C -0.520 174.195 174.700 0.025 0.000 1.265 150 T CA -0.325 61.788 62.100 0.021 0.000 1.036 150 T CB 1.709 70.594 68.868 0.029 0.000 1.209 150 T HN 0.170 nan 8.240 nan 0.000 0.484 151 Q N 1.424 121.238 119.800 0.024 0.000 2.164 151 Q HA 0.312 4.651 4.340 -0.001 0.000 0.226 151 Q C -0.170 175.848 176.000 0.029 0.000 0.813 151 Q CA 0.311 56.129 55.803 0.024 0.000 0.978 151 Q CB 1.271 30.017 28.738 0.014 0.000 1.149 151 Q HN 0.748 nan 8.270 nan 0.000 0.489 152 T N 0.218 114.791 114.554 0.032 0.000 2.779 152 T HA 0.579 4.929 4.350 -0.001 0.000 0.280 152 T C -0.515 174.222 174.700 0.060 0.000 0.987 152 T CA -0.331 61.790 62.100 0.034 0.000 0.966 152 T CB 2.191 71.065 68.868 0.009 0.000 0.933 152 T HN -0.252 nan 8.240 nan 0.000 0.442 153 V N 4.482 124.439 119.914 0.070 0.000 2.495 153 V HA 0.495 4.615 4.120 -0.001 0.000 0.298 153 V C -0.304 175.843 176.094 0.089 0.000 1.031 153 V CA -0.871 61.481 62.300 0.086 0.000 0.871 153 V CB 1.791 33.671 31.823 0.095 0.000 0.988 153 V HN 0.808 nan 8.190 nan 0.000 0.432 154 I N 5.822 126.460 120.570 0.114 0.000 2.307 154 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 154 I C -0.534 175.674 176.117 0.152 0.000 1.021 154 I CA -0.220 61.157 61.300 0.129 0.000 1.224 154 I CB 0.972 39.070 38.000 0.163 0.000 1.376 154 I HN 0.266 nan 8.210 nan 0.000 0.470 155 L N 6.553 127.860 121.223 0.141 0.000 2.294 155 L HA 0.486 4.826 4.340 -0.001 0.000 0.283 155 L C 0.002 176.994 176.870 0.203 0.000 1.015 155 L CA 0.195 55.165 54.840 0.215 0.000 0.831 155 L CB 1.668 43.803 42.059 0.127 0.000 1.217 155 L HN 0.633 nan 8.230 nan 0.000 0.420 156 T N 3.708 118.433 114.554 0.285 0.000 2.572 156 T HA 0.649 4.998 4.350 -0.001 0.000 0.274 156 T C -1.253 173.617 174.700 0.283 0.000 0.949 156 T CA -0.528 61.743 62.100 0.284 0.000 1.126 156 T CB 1.815 70.800 68.868 0.195 0.000 1.478 156 T HN 0.735 nan 8.240 nan 0.000 0.492 157 R N 0.109 120.702 120.500 0.155 0.000 2.771 157 R HA 0.856 5.195 4.340 -0.001 0.000 0.274 157 R C -0.942 175.359 176.300 0.002 0.000 0.987 157 R CA -1.061 55.057 56.100 0.029 0.000 0.908 157 R CB 1.385 31.596 30.300 -0.148 0.000 1.213 157 R HN 0.640 nan 8.270 nan 0.000 0.468 158 A N 1.262 124.062 122.820 -0.034 0.000 2.425 158 A HA 0.141 4.460 4.320 -0.001 0.000 0.249 158 A C -0.114 177.434 177.584 -0.060 0.000 1.084 158 A CA -0.333 51.665 52.037 -0.065 0.000 0.781 158 A CB 0.329 19.271 19.000 -0.095 0.000 1.019 158 A HN 0.827 nan 8.150 nan 0.000 0.490 159 E N 1.249 121.415 120.200 -0.057 0.000 2.344 159 E HA 0.373 4.723 4.350 -0.001 0.000 0.270 159 E C 0.844 177.409 176.600 -0.059 0.000 1.021 159 E CA 0.421 56.791 56.400 -0.051 0.000 0.887 159 E CB 0.604 30.276 29.700 -0.047 0.000 0.997 159 E HN 0.724 nan 8.360 nan 0.000 0.429 160 G N 4.112 112.881 108.800 -0.052 0.000 3.345 160 G HA2 0.005 3.965 3.960 -0.001 0.000 0.202 160 G HA3 0.005 3.965 3.960 -0.001 0.000 0.202 160 G C 0.798 175.673 174.900 -0.041 0.000 1.740 160 G CA 0.177 45.248 45.100 -0.049 0.000 0.806 160 G HN 0.664 nan 8.290 nan 0.000 0.718 161 R N -0.114 120.365 120.500 -0.036 0.000 2.070 161 R HA 0.014 4.354 4.340 -0.001 0.000 0.227 161 R C 0.734 177.017 176.300 -0.028 0.000 1.147 161 R CA 1.681 57.763 56.100 -0.030 0.000 0.924 161 R CB -1.906 28.379 30.300 -0.026 0.000 0.827 161 R HN 0.241 nan 8.270 nan 0.000 0.431 162 T N 4.693 119.232 114.554 -0.025 0.000 2.393 162 T HA 0.013 4.362 4.350 -0.001 0.000 0.225 162 T C -2.139 172.546 174.700 -0.026 0.000 1.123 162 T CA -0.595 61.492 62.100 -0.022 0.000 1.701 162 T CB -0.219 68.634 68.868 -0.024 0.000 1.100 162 T HN 0.398 nan 8.240 nan 0.000 0.472 163 P HA 0.294 nan 4.420 nan 0.000 0.271 163 P C 0.028 177.316 177.300 -0.020 0.000 1.233 163 P CA -0.504 62.579 63.100 -0.029 0.000 0.789 163 P CB 0.582 32.261 31.700 -0.034 0.000 0.951 164 V N -3.306 116.595 119.914 -0.020 0.000 3.019 164 V HA 0.643 4.762 4.120 -0.001 0.000 0.317 164 V C -2.494 173.589 176.094 -0.019 0.000 1.094 164 V CA -2.945 59.354 62.300 -0.002 0.000 1.000 164 V CB 0.555 32.387 31.823 0.015 0.000 1.060 164 V HN 0.380 nan 8.190 nan 0.000 0.443 165 P HA 0.088 nan 4.420 nan 0.000 0.268 165 P C 0.611 177.863 177.300 -0.080 0.000 1.208 165 P CA 0.179 63.258 63.100 -0.036 0.000 0.777 165 P CB 0.680 32.387 31.700 0.012 0.000 0.875 166 E N 0.961 121.029 120.200 -0.219 0.000 2.106 166 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 166 E C 0.058 176.396 176.600 -0.435 0.000 0.984 166 E CA 0.942 57.103 56.400 -0.399 0.000 0.806 166 E CB -0.203 29.149 29.700 -0.580 0.000 0.750 166 E HN 0.399 nan 8.360 nan 0.000 0.458 167 F N 0.676 120.643 119.950 0.029 0.000 2.899 167 F HA 0.342 4.869 4.527 -0.001 0.000 0.308 167 F C 0.410 176.239 175.800 0.049 0.000 1.221 167 F CA -0.031 57.992 58.000 0.038 0.000 1.265 167 F CB 0.631 39.656 39.000 0.041 0.000 1.253 167 F HN -0.011 nan 8.300 nan 0.000 0.534 168 E N -0.348 119.943 120.200 0.152 0.000 2.744 168 E HA 0.100 4.450 4.350 -0.001 0.000 0.210 168 E C 0.254 176.910 176.600 0.093 0.000 0.950 168 E CA -0.111 56.371 56.400 0.136 0.000 1.282 168 E CB 0.600 30.361 29.700 0.102 0.000 1.123 168 E HN 0.235 nan 8.360 nan 0.000 0.544 169 K N 0.856 121.297 120.400 0.068 0.000 2.494 169 K HA -0.051 4.269 4.320 -0.001 0.000 0.273 169 K C 1.122 177.748 176.600 0.043 0.000 0.970 169 K CA -0.223 56.083 56.287 0.031 0.000 0.963 169 K CB 0.771 33.276 32.500 0.009 0.000 0.913 169 K HN 0.003 nan 8.250 nan 0.000 0.502 170 L N 3.116 124.345 121.223 0.010 0.000 1.989 170 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 170 L C 1.911 178.790 176.870 0.017 0.000 1.071 170 L CA 2.128 56.974 54.840 0.011 0.000 0.749 170 L CB -0.865 41.155 42.059 -0.065 0.000 0.890 170 L HN 0.825 nan 8.230 nan 0.000 0.431 171 T N -0.148 114.392 114.554 -0.023 0.000 2.565 171 T HA -0.274 4.075 4.350 -0.001 0.000 0.265 171 T C 1.571 176.288 174.700 0.029 0.000 1.082 171 T CA 1.930 64.028 62.100 -0.004 0.000 1.173 171 T CB -0.635 68.230 68.868 -0.006 0.000 0.864 171 T HN 0.421 nan 8.240 nan 0.000 0.425 172 D N 1.230 121.653 120.400 0.038 0.000 2.116 172 D HA -0.065 4.574 4.640 -0.001 0.000 0.193 172 D C 2.176 178.502 176.300 0.044 0.000 0.998 172 D CA 0.856 54.880 54.000 0.040 0.000 0.836 172 D CB -0.556 40.295 40.800 0.084 0.000 0.951 172 D HN 0.384 nan 8.370 nan 0.000 0.449 173 L N 0.425 121.727 121.223 0.132 0.000 2.081 173 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 173 L C 2.387 179.399 176.870 0.235 0.000 1.080 173 L CA 1.406 56.384 54.840 0.229 0.000 0.754 173 L CB -0.676 41.524 42.059 0.234 0.000 0.893 173 L HN -0.071 nan 8.230 nan 0.000 0.433 174 A N -0.154 122.773 122.820 0.178 0.000 2.172 174 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 174 A C 2.267 180.062 177.584 0.351 0.000 1.154 174 A CA 1.023 53.205 52.037 0.242 0.000 0.701 174 A CB -0.390 18.588 19.000 -0.037 0.000 0.789 174 A HN 0.369 nan 8.150 nan 0.000 0.465 175 K N -0.893 119.559 120.400 0.087 0.000 2.365 175 K HA -0.080 4.240 4.320 -0.001 0.000 0.199 175 K C 1.090 177.609 176.600 -0.135 0.000 1.045 175 K CA 1.053 57.330 56.287 -0.018 0.000 0.962 175 K CB -0.209 32.196 32.500 -0.159 0.000 0.759 175 K HN 0.781 nan 8.250 nan 0.000 0.469 176 H N 0.508 119.675 119.070 0.160 0.000 2.545 176 H HA 0.009 4.566 4.556 0.000 0.000 0.282 176 H C 0.442 175.829 175.328 0.097 0.000 1.020 176 H CA 0.625 56.739 56.048 0.110 0.000 1.243 176 H CB 0.029 29.851 29.762 0.099 0.000 1.377 176 H HN 0.020 nan 8.280 nan 0.000 0.581 177 K N 0.334 120.865 120.400 0.218 0.000 3.071 177 K HA -0.217 4.102 4.320 -0.001 0.000 0.265 177 K C -0.832 175.764 176.600 -0.008 0.000 1.060 177 K CA 0.436 56.718 56.287 -0.009 0.000 0.767 177 K CB -1.773 30.662 32.500 -0.108 0.000 1.241 177 K HN 0.590 nan 8.250 nan 0.000 0.486 178 C N -1.926 117.445 119.300 0.118 0.000 2.505 178 C HA 0.596 5.056 4.460 -0.001 0.000 0.358 178 C C 0.820 175.855 174.990 0.076 0.000 1.226 178 C CA -0.774 58.288 59.018 0.073 0.000 1.900 178 C CB 1.091 28.890 27.740 0.099 0.000 2.306 178 C HN 0.370 nan 8.230 nan 0.000 0.512 179 T N 2.698 117.287 114.554 0.059 0.000 2.765 179 T HA 0.169 4.518 4.350 -0.001 0.000 0.275 179 T C -0.043 174.738 174.700 0.134 0.000 1.007 179 T CA 0.756 62.902 62.100 0.077 0.000 1.175 179 T CB -0.597 68.309 68.868 0.064 0.000 0.993 179 T HN 0.475 nan 8.240 nan 0.000 0.510 180 I N 2.952 123.629 120.570 0.179 0.000 2.362 180 I HA 0.540 4.709 4.170 -0.001 0.000 0.289 180 I C 0.270 176.492 176.117 0.175 0.000 0.994 180 I CA -1.725 59.699 61.300 0.207 0.000 1.158 180 I CB 0.909 39.071 38.000 0.269 0.000 1.315 180 I HN 0.729 nan 8.210 nan 0.000 0.451 181 A N 7.887 130.802 122.820 0.159 0.000 2.291 181 A HA 0.797 5.117 4.320 -0.001 0.000 0.311 181 A C -0.743 176.939 177.584 0.162 0.000 1.224 181 A CA -0.490 51.607 52.037 0.101 0.000 0.821 181 A CB 0.430 19.455 19.000 0.042 0.000 1.172 181 A HN 0.607 nan 8.150 nan 0.000 0.494 182 L N 4.044 125.319 121.223 0.088 0.000 2.272 182 L HA 0.446 4.785 4.340 -0.001 0.000 0.284 182 L C -0.754 176.155 176.870 0.065 0.000 1.045 182 L CA -0.487 54.431 54.840 0.129 0.000 0.842 182 L CB 0.043 42.147 42.059 0.075 0.000 1.224 182 L HN 0.584 nan 8.230 nan 0.000 0.430 183 F N 2.339 122.306 119.950 0.027 0.000 2.440 183 F HA 0.235 4.761 4.527 -0.002 0.000 0.323 183 F C 1.285 177.005 175.800 -0.133 0.000 1.192 183 F CA -1.675 56.305 58.000 -0.033 0.000 1.252 183 F CB -0.006 38.987 39.000 -0.013 0.000 1.214 183 F HN 0.233 nan 8.300 nan 0.000 0.578 184 L N 0.247 121.500 121.223 0.050 0.000 4.204 184 L HA -0.312 4.027 4.340 -0.001 0.000 0.486 184 L C 0.405 177.248 176.870 -0.044 0.000 1.072 184 L CA 0.773 55.595 54.840 -0.031 0.000 0.798 184 L CB -1.767 40.215 42.059 -0.129 0.000 1.766 184 L HN 0.636 nan 8.230 nan 0.000 0.877 185 S N -2.640 113.041 115.700 -0.030 0.000 2.749 185 S HA 0.062 4.531 4.470 -0.001 0.000 0.246 185 S C 1.492 176.063 174.600 -0.048 0.000 1.023 185 S CA 0.224 58.397 58.200 -0.046 0.000 1.012 185 S CB 1.030 64.201 63.200 -0.049 0.000 0.942 185 S HN 0.637 nan 8.310 nan 0.000 0.531 186 S N 2.543 118.223 115.700 -0.035 0.000 2.383 186 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 186 S C 1.511 176.086 174.600 -0.041 0.000 1.030 186 S CA 1.736 59.918 58.200 -0.029 0.000 1.002 186 S CB -0.768 62.429 63.200 -0.005 0.000 0.829 186 S HN 0.562 nan 8.310 nan 0.000 0.467 187 T N -0.017 114.511 114.554 -0.043 0.000 3.240 187 T HA 0.556 4.905 4.350 -0.001 0.000 0.248 187 T C 0.479 175.144 174.700 -0.057 0.000 0.929 187 T CA -0.521 61.550 62.100 -0.048 0.000 0.939 187 T CB -0.188 68.654 68.868 -0.043 0.000 1.114 187 T HN 0.421 nan 8.240 nan 0.000 0.558 188 L N 0.173 121.355 121.223 -0.069 0.000 3.429 188 L HA 0.218 4.558 4.340 -0.001 0.000 0.311 188 L C 1.912 178.717 176.870 -0.107 0.000 1.274 188 L CA -0.247 54.542 54.840 -0.084 0.000 1.037 188 L CB -0.120 41.884 42.059 -0.091 0.000 1.433 188 L HN 0.317 nan 8.230 nan 0.000 0.614 189 T N -3.640 110.858 114.554 -0.094 0.000 3.139 189 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 189 T C 1.547 176.179 174.700 -0.113 0.000 1.164 189 T CA 0.708 62.743 62.100 -0.109 0.000 1.075 189 T CB -0.057 68.764 68.868 -0.078 0.000 0.904 189 T HN 0.243 nan 8.240 nan 0.000 0.540 190 K N 0.807 121.147 120.400 -0.100 0.000 2.067 190 K HA 0.102 4.421 4.320 -0.001 0.000 0.203 190 K C 2.356 178.883 176.600 -0.121 0.000 1.048 190 K CA 0.547 56.779 56.287 -0.093 0.000 0.954 190 K CB -0.184 32.273 32.500 -0.071 0.000 0.737 190 K HN 0.110 nan 8.250 nan 0.000 0.444 191 K N 1.595 121.917 120.400 -0.130 0.000 2.063 191 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 191 K C 2.181 178.632 176.600 -0.247 0.000 1.048 191 K CA 0.765 56.957 56.287 -0.157 0.000 0.928 191 K CB -0.779 31.630 32.500 -0.152 0.000 0.713 191 K HN -0.090 nan 8.250 nan 0.000 0.442 192 V N 1.674 121.404 119.914 -0.306 0.000 2.252 192 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 192 V C 2.340 178.025 176.094 -0.682 0.000 1.056 192 V CA 2.289 64.251 62.300 -0.562 0.000 1.022 192 V CB -0.406 31.123 31.823 -0.490 0.000 0.641 192 V HN 0.365 nan 8.190 nan 0.000 0.445 193 M N -0.309 119.079 119.600 -0.354 0.000 2.149 193 M HA -0.193 4.287 4.480 -0.001 0.000 0.261 193 M C 2.229 178.431 176.300 -0.163 0.000 1.064 193 M CA 2.013 57.197 55.300 -0.193 0.000 1.102 193 M CB -0.745 31.810 32.600 -0.075 0.000 1.369 193 M HN 0.311 nan 8.290 nan 0.000 0.408 194 K N 1.365 121.663 120.400 -0.169 0.000 1.967 194 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 194 K C 1.687 178.201 176.600 -0.144 0.000 1.044 194 K CA 1.583 57.801 56.287 -0.116 0.000 0.942 194 K CB -0.331 32.115 32.500 -0.091 0.000 0.726 194 K HN 0.264 nan 8.250 nan 0.000 0.440 195 E N 0.192 120.265 120.200 -0.212 0.000 2.171 195 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 195 E C 2.050 178.556 176.600 -0.157 0.000 0.997 195 E CA 0.995 57.283 56.400 -0.188 0.000 0.810 195 E CB -0.295 29.249 29.700 -0.260 0.000 0.738 195 E HN 0.335 nan 8.360 nan 0.000 0.467 196 F N 0.642 120.380 119.950 -0.355 0.000 2.186 196 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 196 F C 2.336 177.952 175.800 -0.307 0.000 1.090 196 F CA 0.250 57.881 58.000 -0.616 0.000 1.307 196 F CB -0.501 38.086 39.000 -0.688 0.000 1.019 196 F HN -0.006 nan 8.300 nan 0.000 0.489 197 I N 0.024 120.617 120.570 0.038 0.000 2.277 197 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 197 I C 1.634 177.788 176.117 0.062 0.000 1.094 197 I CA 1.108 62.456 61.300 0.080 0.000 1.393 197 I CB -1.098 36.934 38.000 0.053 0.000 1.078 197 I HN 0.180 nan 8.210 nan 0.000 0.417 198 N N 1.484 120.195 118.700 0.018 0.000 2.289 198 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 198 N C 1.657 177.193 175.510 0.042 0.000 1.016 198 N CA 1.118 54.181 53.050 0.022 0.000 0.872 198 N CB -0.139 38.350 38.487 0.003 0.000 0.973 198 N HN 0.294 nan 8.380 nan 0.000 0.433 199 A N 0.401 123.244 122.820 0.040 0.000 2.238 199 A HA 0.394 4.713 4.320 -0.001 0.000 0.208 199 A C 1.380 179.095 177.584 0.217 0.000 1.177 199 A CA 0.561 52.659 52.037 0.102 0.000 0.804 199 A CB -0.180 18.890 19.000 0.116 0.000 0.823 199 A HN 0.328 nan 8.150 nan 0.000 0.482 200 G N -2.304 106.642 108.800 0.243 0.000 2.226 200 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.176 200 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.176 200 G C -0.359 174.766 174.900 0.374 0.000 1.042 200 G CA -0.355 44.889 45.100 0.239 0.000 0.732 200 G HN 0.276 nan 8.290 nan 0.000 0.494 201 W N 0.741 122.088 121.300 0.078 0.000 2.161 201 W HA 0.696 5.356 4.660 -0.000 0.000 0.344 201 W C 1.180 177.756 176.519 0.096 0.000 1.262 201 W CA -0.179 57.209 57.345 0.073 0.000 1.270 201 W CB 0.892 30.360 29.460 0.013 0.000 1.126 201 W HN 0.292 nan 8.180 nan 0.000 0.598 202 S N 1.014 116.909 115.700 0.324 0.000 2.576 202 S HA -0.065 4.404 4.470 -0.001 0.000 0.272 202 S C 1.165 175.903 174.600 0.230 0.000 1.352 202 S CA -0.037 58.318 58.200 0.259 0.000 1.021 202 S CB 0.482 63.870 63.200 0.313 0.000 0.887 202 S HN 0.560 nan 8.310 nan 0.000 0.542 203 E N 1.124 121.423 120.200 0.165 0.000 2.489 203 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 203 E C -0.264 176.393 176.600 0.095 0.000 1.057 203 E CA 0.313 56.791 56.400 0.131 0.000 0.866 203 E CB -0.008 29.750 29.700 0.097 0.000 0.916 203 E HN 0.548 nan 8.360 nan 0.000 0.500 204 D N 1.008 121.466 120.400 0.097 0.000 2.379 204 D HA 0.065 4.704 4.640 -0.001 0.000 0.208 204 D C -0.110 176.110 176.300 -0.133 0.000 1.065 204 D CA 0.238 54.267 54.000 0.048 0.000 0.848 204 D CB 0.561 41.450 40.800 0.149 0.000 0.949 204 D HN 0.009 nan 8.370 nan 0.000 0.509 205 T N 2.583 117.009 114.554 -0.213 0.000 2.926 205 T HA 0.178 4.527 4.350 -0.001 0.000 0.307 205 T C -2.462 171.881 174.700 -0.595 0.000 1.059 205 T CA -1.048 60.533 62.100 -0.864 0.000 1.122 205 T CB 1.200 69.813 68.868 -0.425 0.000 0.972 205 T HN -0.076 nan 8.240 nan 0.000 0.545 206 P HA 0.110 nan 4.420 nan 0.000 0.264 206 P C -0.983 176.198 177.300 -0.198 0.000 1.183 206 P CA -0.101 62.777 63.100 -0.370 0.000 0.763 206 P CB 0.316 31.801 31.700 -0.358 0.000 0.807 207 V N 5.301 125.168 119.914 -0.079 0.000 2.357 207 V HA 0.243 4.363 4.120 -0.001 0.000 0.284 207 V C 0.189 176.280 176.094 -0.006 0.000 1.018 207 V CA -0.490 61.805 62.300 -0.010 0.000 0.841 207 V CB 1.815 33.669 31.823 0.051 0.000 0.991 207 V HN 0.228 nan 8.190 nan 0.000 0.437 208 V N 5.941 125.857 119.914 0.002 0.000 2.459 208 V HA 0.476 4.595 4.120 -0.001 0.000 0.295 208 V C -0.059 176.041 176.094 0.010 0.000 1.029 208 V CA -0.660 61.642 62.300 0.003 0.000 0.874 208 V CB 2.099 33.923 31.823 0.002 0.000 0.985 208 V HN 0.562 nan 8.190 nan 0.000 0.438 209 V N 5.413 125.335 119.914 0.013 0.000 2.481 209 V HA 0.423 4.542 4.120 -0.001 0.000 0.286 209 V C -0.166 175.945 176.094 0.028 0.000 1.042 209 V CA -0.399 61.911 62.300 0.016 0.000 0.928 209 V CB 2.046 33.878 31.823 0.015 0.000 0.986 209 V HN 0.655 nan 8.190 nan 0.000 0.462 210 V N 5.244 125.172 119.914 0.024 0.000 2.398 210 V HA 0.337 4.457 4.120 -0.001 0.000 0.286 210 V C -0.783 175.348 176.094 0.062 0.000 1.026 210 V CA -0.827 61.499 62.300 0.044 0.000 0.868 210 V CB 1.191 33.024 31.823 0.017 0.000 0.982 210 V HN 0.724 nan 8.190 nan 0.000 0.443 211 Y N 4.618 124.899 120.300 -0.032 0.000 2.417 211 Y HA 0.389 4.938 4.550 -0.001 0.000 0.336 211 Y C 0.846 176.713 175.900 -0.056 0.000 0.961 211 Y CA -1.431 56.637 58.100 -0.052 0.000 1.215 211 Y CB 0.454 38.883 38.460 -0.051 0.000 1.120 211 Y HN 0.769 nan 8.280 nan 0.000 0.499 212 K N 3.894 123.826 120.400 -0.780 0.000 3.278 212 K HA -0.208 4.112 4.320 -0.001 0.000 0.270 212 K C -0.266 176.252 176.600 -0.137 0.000 0.955 212 K CA 0.667 56.563 56.287 -0.652 0.000 0.723 212 K CB -1.061 30.666 32.500 -1.288 0.000 1.382 212 K HN 0.777 nan 8.250 nan 0.000 0.461 213 A N 1.381 124.211 122.820 0.017 0.000 2.545 213 A HA 0.189 4.509 4.320 -0.001 0.000 0.253 213 A C 1.423 179.130 177.584 0.204 0.000 1.074 213 A CA 1.284 53.379 52.037 0.097 0.000 0.760 213 A CB -0.193 18.854 19.000 0.079 0.000 1.005 213 A HN 1.131 nan 8.150 nan 0.000 0.506 214 T N -1.258 113.384 114.554 0.147 0.000 7.578 214 T HA -0.225 4.125 4.350 -0.001 0.000 0.299 214 T C 0.023 174.779 174.700 0.093 0.000 2.097 214 T CA 1.764 63.920 62.100 0.094 0.000 3.248 214 T CB -2.719 66.168 68.868 0.032 0.000 2.014 214 T HN 0.870 nan 8.240 nan 0.000 1.198 215 W N 1.655 122.923 121.300 -0.054 0.000 2.093 215 W HA 0.500 5.159 4.660 -0.000 0.000 0.352 215 W C -1.445 175.056 176.519 -0.030 0.000 1.294 215 W CA -1.119 56.193 57.345 -0.054 0.000 1.290 215 W CB 0.311 29.712 29.460 -0.097 0.000 1.149 215 W HN -0.016 nan 8.180 nan 0.000 0.606 216 P HA -0.044 nan 4.420 nan 0.000 0.245 216 P C 0.249 177.625 177.300 0.126 0.000 1.206 216 P CA 1.046 64.224 63.100 0.131 0.000 0.781 216 P CB 0.370 32.138 31.700 0.114 0.000 0.994 217 D N -0.691 119.801 120.400 0.154 0.000 2.328 217 D HA -0.011 4.629 4.640 -0.001 0.000 0.221 217 D C 0.539 176.926 176.300 0.145 0.000 1.072 217 D CA 0.143 54.222 54.000 0.131 0.000 0.850 217 D CB -0.386 40.478 40.800 0.106 0.000 0.922 217 D HN 0.271 nan 8.370 nan 0.000 0.516 218 E N 1.641 121.919 120.200 0.130 0.000 2.502 218 E HA -0.052 4.297 4.350 -0.001 0.000 0.261 218 E C -0.381 176.317 176.600 0.163 0.000 0.974 218 E CA 0.426 56.900 56.400 0.122 0.000 0.936 218 E CB 0.415 30.176 29.700 0.101 0.000 0.926 218 E HN -0.013 nan 8.360 nan 0.000 0.459 219 K N 4.907 125.441 120.400 0.223 0.000 2.422 219 K HA 0.449 4.768 4.320 -0.001 0.000 0.251 219 K C -0.562 176.107 176.600 0.115 0.000 0.933 219 K CA -0.781 55.600 56.287 0.158 0.000 0.798 219 K CB 1.657 34.226 32.500 0.114 0.000 1.238 219 K HN 0.478 nan 8.250 nan 0.000 0.428 220 I N 2.905 123.517 120.570 0.070 0.000 2.330 220 I HA 0.212 4.382 4.170 -0.001 0.000 0.286 220 I C -0.622 175.514 176.117 0.032 0.000 1.025 220 I CA -1.023 60.306 61.300 0.049 0.000 1.197 220 I CB 1.482 39.505 38.000 0.039 0.000 1.358 220 I HN 0.193 nan 8.210 nan 0.000 0.467 221 V N 7.456 127.384 119.914 0.024 0.000 2.409 221 V HA 0.427 4.546 4.120 -0.001 0.000 0.291 221 V C 0.199 176.297 176.094 0.007 0.000 1.020 221 V CA -0.684 61.621 62.300 0.009 0.000 0.848 221 V CB 1.859 33.681 31.823 -0.001 0.000 0.990 221 V HN 0.662 nan 8.190 nan 0.000 0.430 222 R N 2.721 123.223 120.500 0.004 0.000 2.428 222 R HA 0.810 5.149 4.340 -0.001 0.000 0.294 222 R C -0.120 176.177 176.300 -0.006 0.000 1.000 222 R CA -0.337 55.763 56.100 -0.001 0.000 0.960 222 R CB 2.026 32.326 30.300 -0.000 0.000 1.076 222 R HN 0.772 nan 8.270 nan 0.000 0.475 223 T N -0.353 114.194 114.554 -0.012 0.000 2.663 223 T HA 0.332 4.681 4.350 -0.001 0.000 0.297 223 T C -1.305 173.384 174.700 -0.018 0.000 1.505 223 T CA -0.153 61.941 62.100 -0.010 0.000 1.024 223 T CB 1.211 70.076 68.868 -0.004 0.000 1.865 223 T HN 0.794 nan 8.240 nan 0.000 0.453 224 T N -1.457 113.093 114.554 -0.007 0.000 2.754 224 T HA 0.581 4.931 4.350 -0.001 0.000 0.296 224 T C 1.177 175.895 174.700 0.032 0.000 1.205 224 T CA 0.115 62.207 62.100 -0.013 0.000 1.009 224 T CB 0.784 69.641 68.868 -0.019 0.000 1.368 224 T HN 0.417 nan 8.240 nan 0.000 0.509 225 V N 2.056 122.009 119.914 0.066 0.000 2.252 225 V HA -0.206 3.914 4.120 -0.001 0.000 0.249 225 V C 2.973 179.112 176.094 0.074 0.000 1.056 225 V CA 2.472 64.848 62.300 0.127 0.000 1.022 225 V CB -1.092 30.854 31.823 0.206 0.000 0.641 225 V HN 1.073 nan 8.190 nan 0.000 0.445 226 K N 0.162 120.599 120.400 0.061 0.000 2.144 226 K HA -0.316 4.004 4.320 -0.001 0.000 0.209 226 K C 1.249 177.861 176.600 0.021 0.000 1.047 226 K CA 2.578 58.888 56.287 0.038 0.000 0.927 226 K CB -0.419 32.103 32.500 0.037 0.000 0.716 226 K HN 0.464 nan 8.250 nan 0.000 0.454 227 D N 0.346 120.756 120.400 0.016 0.000 2.369 227 D HA 0.009 4.648 4.640 -0.001 0.000 0.211 227 D C 1.535 177.834 176.300 -0.002 0.000 1.077 227 D CA -0.113 53.889 54.000 0.004 0.000 0.842 227 D CB 0.165 40.967 40.800 0.003 0.000 0.947 227 D HN 0.078 nan 8.370 nan 0.000 0.509 228 L N 1.601 122.826 121.223 0.002 0.000 1.957 228 L HA -0.220 4.119 4.340 -0.001 0.000 0.228 228 L C 1.808 178.666 176.870 -0.021 0.000 1.086 228 L CA 2.011 56.849 54.840 -0.004 0.000 0.796 228 L CB -0.765 41.294 42.059 -0.001 0.000 0.900 228 L HN 0.025 nan 8.230 nan 0.000 0.439 229 D N -0.946 119.436 120.400 -0.030 0.000 2.133 229 D HA -0.239 4.400 4.640 -0.001 0.000 0.192 229 D C 1.658 177.937 176.300 -0.034 0.000 1.001 229 D CA 1.758 55.736 54.000 -0.038 0.000 0.844 229 D CB 0.008 40.783 40.800 -0.041 0.000 0.944 229 D HN 0.495 nan 8.370 nan 0.000 0.447 230 D N 0.340 120.725 120.400 -0.026 0.000 2.123 230 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 230 D C 2.012 178.293 176.300 -0.030 0.000 0.992 230 D CA 1.293 55.277 54.000 -0.026 0.000 0.833 230 D CB -0.460 40.328 40.800 -0.019 0.000 0.954 230 D HN 0.282 nan 8.370 nan 0.000 0.455 231 A N 1.264 124.067 122.820 -0.028 0.000 1.883 231 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 231 A C 2.236 179.792 177.584 -0.046 0.000 1.186 231 A CA 1.635 53.653 52.037 -0.031 0.000 0.624 231 A CB -0.439 18.549 19.000 -0.020 0.000 0.822 231 A HN 0.097 nan 8.150 nan 0.000 0.444 232 M N -1.083 118.489 119.600 -0.046 0.000 2.067 232 M HA -0.125 4.354 4.480 -0.001 0.000 0.260 232 M C 2.320 178.573 176.300 -0.078 0.000 1.069 232 M CA 1.941 57.203 55.300 -0.063 0.000 1.117 232 M CB -1.126 31.439 32.600 -0.059 0.000 1.334 232 M HN 0.538 nan 8.290 nan 0.000 0.407 233 R N -0.472 119.991 120.500 -0.061 0.000 2.153 233 R HA -0.056 4.283 4.340 -0.001 0.000 0.218 233 R C 1.878 178.142 176.300 -0.060 0.000 1.072 233 R CA 1.303 57.366 56.100 -0.061 0.000 0.990 233 R CB 0.057 30.328 30.300 -0.049 0.000 0.889 233 R HN 0.308 nan 8.270 nan 0.000 0.452 234 T N 0.722 115.244 114.554 -0.054 0.000 2.857 234 T HA -0.002 4.348 4.350 -0.001 0.000 0.266 234 T C 1.336 175.997 174.700 -0.065 0.000 1.048 234 T CA 0.788 62.857 62.100 -0.051 0.000 1.139 234 T CB -0.107 68.737 68.868 -0.040 0.000 0.874 234 T HN 0.256 nan 8.240 nan 0.000 0.455 235 N N 0.967 119.618 118.700 -0.082 0.000 2.521 235 N HA 0.033 4.772 4.740 -0.001 0.000 0.188 235 N C 1.314 176.727 175.510 -0.162 0.000 1.146 235 N CA 0.143 53.127 53.050 -0.110 0.000 0.893 235 N CB -0.192 38.232 38.487 -0.106 0.000 0.975 235 N HN 0.471 nan 8.380 nan 0.000 0.451 236 G N 1.702 110.413 108.800 -0.149 0.000 2.425 236 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.298 236 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.298 236 G C 0.317 175.067 174.900 -0.249 0.000 0.837 236 G CA 0.175 45.176 45.100 -0.165 0.000 0.961 236 G HN 0.414 nan 8.290 nan 0.000 0.496 237 I N 0.210 120.591 120.570 -0.316 0.000 2.483 237 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 237 I C 1.273 177.275 176.117 -0.193 0.000 1.112 237 I CA -0.098 60.946 61.300 -0.427 0.000 1.350 237 I CB 0.509 38.338 38.000 -0.286 0.000 1.419 237 I HN 0.094 nan 8.210 nan 0.000 0.523 238 R N 6.160 126.586 120.500 -0.124 0.000 2.509 238 R HA 0.217 4.556 4.340 -0.001 0.000 0.300 238 R C -0.456 175.841 176.300 -0.005 0.000 0.985 238 R CA -0.000 56.068 56.100 -0.054 0.000 1.092 238 R CB 0.244 30.514 30.300 -0.050 0.000 1.237 238 R HN 0.663 nan 8.270 nan 0.000 0.546 239 K N -2.257 118.178 120.400 0.058 0.000 2.685 239 K HA 0.143 4.463 4.320 -0.001 0.000 0.290 239 K C -0.866 175.795 176.600 0.103 0.000 1.018 239 K CA -0.845 55.480 56.287 0.063 0.000 0.860 239 K CB 0.793 33.318 32.500 0.041 0.000 1.498 239 K HN -0.170 nan 8.250 nan 0.000 0.390 240 Q N -0.656 119.139 119.800 -0.009 0.000 2.439 240 Q HA -0.238 4.101 4.340 -0.001 0.000 0.325 240 Q C -1.210 174.748 176.000 -0.071 0.000 1.372 240 Q CA 1.015 56.759 55.803 -0.098 0.000 0.909 240 Q CB -1.377 27.198 28.738 -0.272 0.000 1.167 240 Q HN 0.636 nan 8.270 nan 0.000 0.418 241 A N 0.636 123.452 122.820 -0.006 0.000 2.454 241 A HA 0.868 5.188 4.320 -0.001 0.000 0.302 241 A C -0.860 176.687 177.584 -0.060 0.000 1.079 241 A CA -0.693 51.353 52.037 0.015 0.000 0.731 241 A CB 1.538 20.596 19.000 0.096 0.000 1.299 241 A HN 0.319 nan 8.150 nan 0.000 0.413 242 M N 1.799 121.352 119.600 -0.080 0.000 2.393 242 M HA 0.744 5.223 4.480 -0.001 0.000 0.316 242 M C -1.986 174.261 176.300 -0.088 0.000 1.087 242 M CA -0.224 54.972 55.300 -0.173 0.000 0.937 242 M CB 1.012 33.463 32.600 -0.248 0.000 1.668 242 M HN 0.441 nan 8.290 nan 0.000 0.438 243 I N 6.489 127.014 120.570 -0.075 0.000 2.420 243 I HA 0.358 4.527 4.170 -0.001 0.000 0.282 243 I C -1.297 174.826 176.117 0.010 0.000 1.019 243 I CA -0.485 60.807 61.300 -0.013 0.000 1.130 243 I CB 1.014 39.025 38.000 0.019 0.000 1.262 243 I HN 0.669 nan 8.210 nan 0.000 0.454 244 L N 6.273 127.504 121.223 0.012 0.000 2.289 244 L HA 0.870 5.209 4.340 -0.001 0.000 0.285 244 L C 0.120 177.024 176.870 0.057 0.000 1.049 244 L CA -0.438 54.421 54.840 0.031 0.000 0.804 244 L CB 1.403 43.463 42.059 0.003 0.000 1.195 244 L HN 0.649 nan 8.230 nan 0.000 0.428 245 A N 2.358 125.230 122.820 0.087 0.000 2.488 245 A HA 0.941 5.261 4.320 -0.001 0.000 0.298 245 A C -0.266 177.352 177.584 0.056 0.000 1.044 245 A CA -0.033 52.059 52.037 0.092 0.000 0.693 245 A CB 1.912 21.020 19.000 0.181 0.000 1.272 245 A HN 0.957 nan 8.150 nan 0.000 0.402 246 G N -0.290 108.432 108.800 -0.129 0.000 2.379 246 G HA2 0.113 4.072 3.960 -0.001 0.000 0.609 246 G HA3 0.113 4.072 3.960 -0.001 0.000 0.609 246 G C -0.276 174.417 174.900 -0.345 0.000 1.484 246 G CA -0.397 44.512 45.100 -0.318 0.000 0.921 246 G HN 1.054 nan 8.290 nan 0.000 0.658 247 W N 1.115 122.295 121.300 -0.200 0.000 2.538 247 W HA 0.210 4.868 4.660 -0.002 0.000 0.254 247 W C 2.475 178.950 176.519 -0.075 0.000 1.249 247 W CA 1.288 58.555 57.345 -0.131 0.000 1.253 247 W CB 0.109 29.479 29.460 -0.150 0.000 1.130 247 W HN 0.910 nan 8.180 nan 0.000 0.618 248 A N -0.233 122.640 122.820 0.087 0.000 2.067 248 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 248 A C 1.673 179.285 177.584 0.046 0.000 1.156 248 A CA 0.728 52.808 52.037 0.072 0.000 0.683 248 A CB -0.650 18.381 19.000 0.051 0.000 0.808 248 A HN 0.309 nan 8.150 nan 0.000 0.455 249 L N -0.016 121.210 121.223 0.006 0.000 2.627 249 L HA 0.067 4.407 4.340 -0.001 0.000 0.233 249 L C 0.817 177.684 176.870 -0.006 0.000 1.144 249 L CA -0.218 54.618 54.840 -0.006 0.000 0.892 249 L CB -0.397 41.640 42.059 -0.036 0.000 1.039 249 L HN 0.277 nan 8.230 nan 0.000 0.442 250 D N 0.335 120.754 120.400 0.032 0.000 2.469 250 D HA 0.441 5.080 4.640 -0.001 0.000 0.278 250 D C -2.216 174.131 176.300 0.079 0.000 1.231 250 D CA -1.199 52.844 54.000 0.072 0.000 1.075 250 D CB 0.897 41.838 40.800 0.234 0.000 1.121 250 D HN -0.085 nan 8.370 nan 0.000 0.571 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.140 63.100 0.067 0.000 0.800 251 P CB 0.000 31.729 31.700 0.049 0.000 0.726