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 1nf6_1_D DATA FIRST_RESID 3 DATA SEQUENCE GNREDRKAKV IEVLNKARAM ELHAIHQYMN QHYSLDDMDY GELAANMKLI DATA SEQUENCE AIDEMRHAEN FAERIKELGG EPTTQKEGKV VTGQAVPVIY ESDADQEDAT DATA SEQUENCE IEAYSQFLKV CKEQGDIVTA RLFERIIEEE QAHLTYYENI GSHIKNLGDT DATA SEQUENCE YLAKIAGTPS STGTASKGFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.001 0.000 0.502 4 N N -0.379 118.322 118.700 0.001 0.000 2.379 4 N HA 0.197 4.937 4.740 -0.000 0.000 0.260 4 N C 0.890 176.400 175.510 0.001 0.000 1.254 4 N CA -0.509 52.541 53.050 0.001 0.000 0.958 4 N CB 1.226 39.713 38.487 0.000 0.000 1.208 4 N HN 0.315 nan 8.380 nan 0.000 0.532 5 R N 0.055 120.555 120.500 0.001 0.000 2.097 5 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 5 R C 2.481 178.781 176.300 0.000 0.000 1.135 5 R CA 2.488 58.589 56.100 0.001 0.000 0.934 5 R CB -1.811 28.489 30.300 0.001 0.000 0.846 5 R HN 0.914 nan 8.270 nan 0.000 0.431 6 E N 1.490 121.689 120.200 -0.001 0.000 2.160 6 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 6 E C 1.718 178.316 176.600 -0.003 0.000 0.991 6 E CA 1.672 58.071 56.400 -0.002 0.000 0.810 6 E CB -0.618 29.080 29.700 -0.003 0.000 0.742 6 E HN 0.417 nan 8.360 nan 0.000 0.466 7 D N -0.494 119.905 120.400 -0.003 0.000 2.149 7 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 7 D C 2.208 178.506 176.300 -0.003 0.000 0.972 7 D CA 0.842 54.840 54.000 -0.003 0.000 0.835 7 D CB -0.044 40.755 40.800 -0.002 0.000 0.966 7 D HN 0.380 nan 8.370 nan 0.000 0.476 8 R N 0.285 120.784 120.500 -0.000 0.000 2.148 8 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 8 R C 2.367 178.668 176.300 0.001 0.000 1.103 8 R CA 0.870 56.971 56.100 0.002 0.000 0.983 8 R CB 0.214 30.517 30.300 0.005 0.000 0.874 8 R HN 0.127 nan 8.270 nan 0.000 0.451 9 K N 0.085 120.485 120.400 -0.001 0.000 2.076 9 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 9 K C 2.167 178.761 176.600 -0.010 0.000 1.051 9 K CA 1.015 57.300 56.287 -0.003 0.000 0.949 9 K CB -0.068 32.430 32.500 -0.003 0.000 0.726 9 K HN 0.079 nan 8.250 nan 0.000 0.443 10 A N 2.453 125.266 122.820 -0.011 0.000 1.892 10 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 10 A C 1.885 179.455 177.584 -0.024 0.000 1.188 10 A CA 1.667 53.694 52.037 -0.017 0.000 0.631 10 A CB -0.351 18.640 19.000 -0.014 0.000 0.822 10 A HN 0.178 nan 8.150 nan 0.000 0.447 11 K N -0.622 119.767 120.400 -0.018 0.000 2.211 11 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 11 K C 1.786 178.367 176.600 -0.030 0.000 1.050 11 K CA 1.203 57.477 56.287 -0.022 0.000 0.945 11 K CB -0.200 32.293 32.500 -0.011 0.000 0.732 11 K HN 0.381 nan 8.250 nan 0.000 0.451 12 V N 1.333 121.236 119.914 -0.020 0.000 2.500 12 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 12 V C 2.087 178.157 176.094 -0.040 0.000 1.039 12 V CA 0.966 63.260 62.300 -0.011 0.000 1.053 12 V CB -0.179 31.654 31.823 0.018 0.000 0.695 12 V HN 0.181 nan 8.190 nan 0.000 0.463 13 I N 0.553 121.098 120.570 -0.042 0.000 2.361 13 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 13 I C 2.534 178.595 176.117 -0.093 0.000 1.133 13 I CA 1.929 63.194 61.300 -0.057 0.000 1.413 13 I CB -0.250 37.727 38.000 -0.039 0.000 1.073 13 I HN 0.453 nan 8.210 nan 0.000 0.424 14 E N 1.167 121.311 120.200 -0.094 0.000 2.072 14 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 14 E C 2.253 178.720 176.600 -0.221 0.000 0.985 14 E CA 1.947 58.274 56.400 -0.121 0.000 0.801 14 E CB 0.069 29.717 29.700 -0.088 0.000 0.750 14 E HN 0.428 nan 8.360 nan 0.000 0.452 15 V N -0.712 119.038 119.914 -0.272 0.000 2.548 15 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 15 V C 2.355 178.086 176.094 -0.605 0.000 1.055 15 V CA 1.094 63.043 62.300 -0.585 0.000 1.065 15 V CB -0.621 30.889 31.823 -0.521 0.000 0.681 15 V HN 0.223 nan 8.190 nan 0.000 0.462 16 L N 0.608 121.653 121.223 -0.296 0.000 2.046 16 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 16 L C 2.736 179.380 176.870 -0.376 0.000 1.077 16 L CA 1.944 56.585 54.840 -0.331 0.000 0.747 16 L CB -0.721 41.235 42.059 -0.172 0.000 0.896 16 L HN 0.377 nan 8.230 nan 0.000 0.432 17 N N -0.087 118.463 118.700 -0.250 0.000 2.331 17 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 17 N C 1.721 177.119 175.510 -0.186 0.000 1.019 17 N CA 0.909 53.856 53.050 -0.172 0.000 0.881 17 N CB 0.127 38.551 38.487 -0.105 0.000 0.972 17 N HN 0.310 nan 8.380 nan 0.000 0.435 18 K N 0.540 120.769 120.400 -0.285 0.000 2.057 18 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 18 K C 2.010 178.557 176.600 -0.089 0.000 1.050 18 K CA 1.180 57.342 56.287 -0.209 0.000 0.935 18 K CB -0.050 32.233 32.500 -0.363 0.000 0.715 18 K HN 0.075 nan 8.250 nan 0.000 0.439 19 A N 1.386 124.034 122.820 -0.287 0.000 1.877 19 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 19 A C 2.090 179.611 177.584 -0.104 0.000 1.186 19 A CA 1.452 53.386 52.037 -0.173 0.000 0.620 19 A CB -0.493 17.909 19.000 -0.996 0.000 0.822 19 A HN 0.206 nan 8.150 nan 0.000 0.443 20 R N -0.467 119.884 120.500 -0.249 0.000 2.091 20 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 20 R C 2.320 178.695 176.300 0.125 0.000 1.136 20 R CA 1.435 57.578 56.100 0.072 0.000 0.959 20 R CB -0.406 29.922 30.300 0.047 0.000 0.856 20 R HN 0.479 nan 8.270 nan 0.000 0.437 21 A N 0.620 123.479 122.820 0.065 0.000 1.908 21 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 21 A C 2.169 179.837 177.584 0.139 0.000 1.181 21 A CA 1.704 53.792 52.037 0.084 0.000 0.627 21 A CB -0.415 18.612 19.000 0.045 0.000 0.818 21 A HN 0.344 nan 8.150 nan 0.000 0.445 22 M N -0.929 118.779 119.600 0.181 0.000 2.132 22 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 22 M C 2.004 178.463 176.300 0.265 0.000 1.065 22 M CA 1.255 56.686 55.300 0.217 0.000 1.122 22 M CB -0.294 32.481 32.600 0.290 0.000 1.365 22 M HN 0.323 nan 8.290 nan 0.000 0.411 23 E N 0.542 120.941 120.200 0.332 0.000 2.106 23 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 23 E C 2.076 178.808 176.600 0.220 0.000 0.984 23 E CA 1.130 57.725 56.400 0.325 0.000 0.806 23 E CB -0.403 29.566 29.700 0.448 0.000 0.750 23 E HN 0.540 nan 8.360 nan 0.000 0.458 24 L N 0.650 122.004 121.223 0.219 0.000 2.131 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 24 L C 2.732 179.762 176.870 0.266 0.000 1.092 24 L CA 1.060 56.038 54.840 0.229 0.000 0.759 24 L CB -0.525 41.647 42.059 0.187 0.000 0.903 24 L HN 0.246 nan 8.230 nan 0.000 0.435 25 H N 0.364 119.484 119.070 0.084 0.000 2.363 25 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 25 H C 2.106 177.396 175.328 -0.062 0.000 1.074 25 H CA 1.418 57.473 56.048 0.012 0.000 1.354 25 H CB 0.385 30.133 29.762 -0.023 0.000 1.397 25 H HN 0.292 nan 8.280 nan 0.000 0.516 26 A N 1.357 124.142 122.820 -0.058 0.000 1.933 26 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 26 A C 2.734 180.034 177.584 -0.472 0.000 1.175 26 A CA 1.340 53.078 52.037 -0.498 0.000 0.628 26 A CB -0.755 18.020 19.000 -0.375 0.000 0.814 26 A HN 0.439 nan 8.150 nan 0.000 0.444 27 I N -1.154 119.328 120.570 -0.147 0.000 2.127 27 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 27 I C 2.427 178.451 176.117 -0.155 0.000 1.075 27 I CA 1.831 63.061 61.300 -0.118 0.000 1.334 27 I CB -0.591 37.347 38.000 -0.103 0.000 1.040 27 I HN 0.403 nan 8.210 nan 0.000 0.405 28 H N -0.415 118.565 119.070 -0.150 0.000 2.389 28 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 28 H C 2.136 177.364 175.328 -0.167 0.000 1.081 28 H CA 1.434 57.408 56.048 -0.124 0.000 1.345 28 H CB -0.181 29.507 29.762 -0.125 0.000 1.393 28 H HN 0.272 nan 8.280 nan 0.000 0.520 29 Q N 0.113 119.791 119.800 -0.203 0.000 2.016 29 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 29 Q C 1.797 177.797 176.000 -0.001 0.000 0.978 29 Q CA 1.648 57.313 55.803 -0.230 0.000 0.833 29 Q CB -0.445 28.000 28.738 -0.488 0.000 0.895 29 Q HN 0.686 nan 8.270 nan 0.000 0.427 30 Y N -1.277 118.959 120.300 -0.107 0.000 2.242 30 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 30 Y C 2.079 177.898 175.900 -0.135 0.000 1.137 30 Y CA 0.256 58.294 58.100 -0.103 0.000 1.181 30 Y CB 0.033 38.449 38.460 -0.073 0.000 0.989 30 Y HN 0.206 nan 8.280 nan 0.000 0.527 31 M N 0.124 119.709 119.600 -0.025 0.000 2.296 31 M HA -0.203 4.277 4.480 -0.000 0.000 0.265 31 M C 1.794 177.864 176.300 -0.384 0.000 1.064 31 M CA 0.959 56.102 55.300 -0.263 0.000 1.109 31 M CB -1.167 31.279 32.600 -0.256 0.000 1.396 31 M HN 0.375 nan 8.290 nan 0.000 0.430 32 N N 0.563 119.222 118.700 -0.069 0.000 2.142 32 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 32 N C 1.500 177.040 175.510 0.050 0.000 1.023 32 N CA 1.241 54.341 53.050 0.084 0.000 0.852 32 N CB 0.110 38.661 38.487 0.106 0.000 0.998 32 N HN 0.524 nan 8.380 nan 0.000 0.424 33 Q N -0.717 119.093 119.800 0.015 0.000 2.119 33 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 33 Q C 1.973 177.982 176.000 0.015 0.000 0.972 33 Q CA 1.520 57.328 55.803 0.008 0.000 0.847 33 Q CB -0.425 28.286 28.738 -0.046 0.000 0.903 33 Q HN 0.583 nan 8.270 nan 0.000 0.433 34 H N 0.131 119.124 119.070 -0.128 0.000 2.352 34 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 34 H C 1.460 176.755 175.328 -0.055 0.000 1.097 34 H CA 1.912 57.880 56.048 -0.134 0.000 1.311 34 H CB -0.329 29.271 29.762 -0.271 0.000 1.377 34 H HN 0.357 nan 8.280 nan 0.000 0.504 35 Y N -0.040 120.201 120.300 -0.099 0.000 2.181 35 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 35 Y C 2.965 178.799 175.900 -0.110 0.000 1.146 35 Y CA 0.711 58.720 58.100 -0.151 0.000 1.164 35 Y CB -0.058 38.393 38.460 -0.014 0.000 0.982 35 Y HN 0.247 nan 8.280 nan 0.000 0.515 36 S N 0.579 116.341 115.700 0.104 0.000 2.355 36 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 36 S C 1.989 176.625 174.600 0.061 0.000 1.031 36 S CA 1.178 59.424 58.200 0.076 0.000 0.993 36 S CB -0.645 62.604 63.200 0.082 0.000 0.859 36 S HN 0.314 nan 8.310 nan 0.000 0.453 37 L N 1.350 122.614 121.223 0.070 0.000 2.012 37 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 37 L C 2.396 179.293 176.870 0.044 0.000 1.073 37 L CA 1.428 56.350 54.840 0.137 0.000 0.748 37 L CB -0.631 41.537 42.059 0.183 0.000 0.891 37 L HN 0.210 nan 8.230 nan 0.000 0.431 38 D N -0.259 120.093 120.400 -0.080 0.000 2.178 38 D HA -0.224 4.416 4.640 -0.000 0.000 0.201 38 D C 1.768 178.026 176.300 -0.070 0.000 0.980 38 D CA 1.118 55.056 54.000 -0.104 0.000 0.842 38 D CB 0.024 40.677 40.800 -0.244 0.000 0.948 38 D HN 0.277 nan 8.370 nan 0.000 0.472 39 D N -1.083 119.287 120.400 -0.050 0.000 2.183 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 39 D C 1.867 178.118 176.300 -0.083 0.000 0.969 39 D CA 0.772 54.744 54.000 -0.045 0.000 0.842 39 D CB 0.009 40.801 40.800 -0.013 0.000 0.957 39 D HN 0.196 nan 8.370 nan 0.000 0.484 40 M N -0.609 118.932 119.600 -0.099 0.000 2.562 40 M HA 0.009 4.489 4.480 -0.000 0.000 0.257 40 M C 0.235 176.249 176.300 -0.477 0.000 1.099 40 M CA 0.742 55.897 55.300 -0.242 0.000 1.099 40 M CB 0.180 32.691 32.600 -0.147 0.000 1.427 40 M HN -0.101 nan 8.290 nan 0.000 0.489 41 D N -0.225 120.002 120.400 -0.290 0.000 2.873 41 D HA -0.210 4.430 4.640 -0.000 0.000 0.228 41 D C -1.244 174.886 176.300 -0.283 0.000 1.122 41 D CA 0.647 54.499 54.000 -0.246 0.000 0.758 41 D CB -1.553 39.111 40.800 -0.228 0.000 1.094 41 D HN 0.524 nan 8.370 nan 0.000 0.434 42 Y N -0.647 119.663 120.300 0.018 0.000 2.907 42 Y HA 0.441 4.991 4.550 -0.000 0.000 0.332 42 Y C 1.997 177.921 175.900 0.039 0.000 1.211 42 Y CA -0.527 57.587 58.100 0.024 0.000 1.387 42 Y CB 0.805 39.295 38.460 0.050 0.000 1.396 42 Y HN 0.145 nan 8.280 nan 0.000 0.519 43 G N 1.143 110.031 108.800 0.146 0.000 2.672 43 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 43 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 43 G C 1.411 176.386 174.900 0.124 0.000 1.238 43 G CA 1.304 46.467 45.100 0.105 0.000 0.791 43 G HN 0.621 nan 8.290 nan 0.000 0.606 44 E N -0.201 120.066 120.200 0.111 0.000 2.160 44 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 44 E C 2.632 179.330 176.600 0.164 0.000 0.991 44 E CA 0.608 57.073 56.400 0.108 0.000 0.810 44 E CB -0.149 29.597 29.700 0.075 0.000 0.742 44 E HN 0.511 nan 8.360 nan 0.000 0.466 45 L N -0.254 121.091 121.223 0.204 0.000 2.131 45 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 45 L C 2.576 179.622 176.870 0.292 0.000 1.087 45 L CA 0.763 55.780 54.840 0.294 0.000 0.767 45 L CB -0.363 41.882 42.059 0.310 0.000 0.917 45 L HN 0.157 nan 8.230 nan 0.000 0.441 46 A N 0.305 123.273 122.820 0.246 0.000 1.902 46 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 46 A C 2.542 180.322 177.584 0.328 0.000 1.181 46 A CA 1.703 53.899 52.037 0.266 0.000 0.623 46 A CB -0.644 18.434 19.000 0.129 0.000 0.818 46 A HN 0.375 nan 8.150 nan 0.000 0.443 47 A N 0.316 123.254 122.820 0.198 0.000 1.858 47 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 47 A C 1.944 179.544 177.584 0.025 0.000 1.190 47 A CA 1.779 53.880 52.037 0.107 0.000 0.617 47 A CB -0.674 18.368 19.000 0.070 0.000 0.827 47 A HN 0.524 nan 8.150 nan 0.000 0.443 48 N N -1.016 117.698 118.700 0.023 0.000 2.289 48 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 48 N C 1.576 177.010 175.510 -0.127 0.000 1.016 48 N CA 1.653 54.633 53.050 -0.116 0.000 0.872 48 N CB -0.359 38.022 38.487 -0.177 0.000 0.973 48 N HN 0.509 nan 8.380 nan 0.000 0.433 49 M N 1.408 121.032 119.600 0.039 0.000 2.159 49 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 49 M C 1.892 178.137 176.300 -0.092 0.000 1.063 49 M CA 1.574 56.886 55.300 0.020 0.000 1.110 49 M CB -0.136 32.535 32.600 0.118 0.000 1.374 49 M HN -0.066 nan 8.290 nan 0.000 0.411 50 K N -0.414 119.896 120.400 -0.149 0.000 2.103 50 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 50 K C 1.815 178.289 176.600 -0.209 0.000 1.052 50 K CA 1.155 57.252 56.287 -0.318 0.000 0.945 50 K CB -0.200 31.958 32.500 -0.570 0.000 0.722 50 K HN 0.427 nan 8.250 nan 0.000 0.443 51 L N 0.819 121.940 121.223 -0.170 0.000 2.083 51 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 51 L C 2.336 179.105 176.870 -0.167 0.000 1.083 51 L CA 1.134 55.885 54.840 -0.148 0.000 0.752 51 L CB -0.327 41.646 42.059 -0.142 0.000 0.899 51 L HN 0.244 nan 8.230 nan 0.000 0.433 52 I N -0.280 120.148 120.570 -0.238 0.000 2.353 52 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 52 I C 2.793 178.794 176.117 -0.193 0.000 1.119 52 I CA 0.921 62.008 61.300 -0.355 0.000 1.417 52 I CB -0.416 37.265 38.000 -0.532 0.000 1.078 52 I HN 0.178 nan 8.210 nan 0.000 0.421 53 A N 1.152 123.922 122.820 -0.083 0.000 1.940 53 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 53 A C 2.251 179.792 177.584 -0.073 0.000 1.176 53 A CA 1.569 53.602 52.037 -0.007 0.000 0.631 53 A CB -0.805 18.168 19.000 -0.045 0.000 0.814 53 A HN 0.405 nan 8.150 nan 0.000 0.446 54 I N -0.306 120.202 120.570 -0.104 0.000 2.493 54 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 54 I C 1.602 177.662 176.117 -0.096 0.000 1.160 54 I CA 1.013 62.258 61.300 -0.091 0.000 1.445 54 I CB -0.306 37.642 38.000 -0.087 0.000 1.086 54 I HN 0.217 nan 8.210 nan 0.000 0.433 55 D N 0.766 121.100 120.400 -0.110 0.000 2.117 55 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 55 D C 2.138 178.187 176.300 -0.417 0.000 0.982 55 D CA 1.028 54.939 54.000 -0.147 0.000 0.828 55 D CB -0.140 40.689 40.800 0.048 0.000 0.967 55 D HN 0.273 nan 8.370 nan 0.000 0.464 56 E N 0.369 120.390 120.200 -0.299 0.000 2.106 56 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 56 E C 2.265 178.817 176.600 -0.080 0.000 0.984 56 E CA 0.460 56.720 56.400 -0.233 0.000 0.806 56 E CB -0.397 29.308 29.700 0.007 0.000 0.750 56 E HN 0.435 nan 8.360 nan 0.000 0.458 57 M N 0.173 119.734 119.600 -0.066 0.000 2.149 57 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 57 M C 2.458 178.752 176.300 -0.010 0.000 1.064 57 M CA 1.395 56.681 55.300 -0.023 0.000 1.102 57 M CB -0.309 32.268 32.600 -0.039 0.000 1.369 57 M HN -0.020 nan 8.290 nan 0.000 0.408 58 R N -0.420 120.055 120.500 -0.042 0.000 2.090 58 R HA -0.096 4.243 4.340 -0.000 0.000 0.228 58 R C 1.932 178.248 176.300 0.028 0.000 1.110 58 R CA 1.301 57.395 56.100 -0.009 0.000 0.973 58 R CB -0.198 30.099 30.300 -0.004 0.000 0.869 58 R HN 0.568 nan 8.270 nan 0.000 0.440 59 H N -0.698 118.317 119.070 -0.092 0.000 2.293 59 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 59 H C 2.095 177.272 175.328 -0.252 0.000 1.082 59 H CA 0.919 56.800 56.048 -0.279 0.000 1.308 59 H CB 0.006 29.730 29.762 -0.063 0.000 1.375 59 H HN 0.330 nan 8.280 nan 0.000 0.495 60 A N 1.143 124.074 122.820 0.186 0.000 1.908 60 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 60 A C 2.215 179.881 177.584 0.136 0.000 1.181 60 A CA 1.943 54.127 52.037 0.245 0.000 0.627 60 A CB -0.504 18.610 19.000 0.190 0.000 0.818 60 A HN 0.556 nan 8.150 nan 0.000 0.445 61 E N -0.229 120.001 120.200 0.051 0.000 2.072 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 61 E C 1.612 178.200 176.600 -0.020 0.000 0.985 61 E CA 1.262 57.673 56.400 0.018 0.000 0.801 61 E CB -0.128 29.573 29.700 0.002 0.000 0.750 61 E HN 0.616 nan 8.360 nan 0.000 0.452 62 N N 0.082 118.719 118.700 -0.106 0.000 2.171 62 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 62 N C 1.760 177.198 175.510 -0.120 0.000 1.021 62 N CA 0.922 53.874 53.050 -0.163 0.000 0.854 62 N CB -0.520 37.800 38.487 -0.280 0.000 0.994 62 N HN 0.232 nan 8.380 nan 0.000 0.426 63 F N 1.729 121.621 119.950 -0.095 0.000 2.095 63 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 63 F C 2.561 178.305 175.800 -0.094 0.000 1.104 63 F CA 0.897 58.809 58.000 -0.147 0.000 1.232 63 F CB -0.205 38.717 39.000 -0.130 0.000 0.987 63 F HN 0.052 nan 8.300 nan 0.000 0.475 64 A N 0.045 122.951 122.820 0.144 0.000 1.933 64 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 64 A C 1.974 179.578 177.584 0.033 0.000 1.175 64 A CA 1.911 53.990 52.037 0.071 0.000 0.628 64 A CB -0.737 18.300 19.000 0.063 0.000 0.814 64 A HN 0.459 nan 8.150 nan 0.000 0.444 65 E N -1.121 119.089 120.200 0.016 0.000 2.072 65 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 65 E C 2.275 178.872 176.600 -0.004 0.000 0.985 65 E CA 1.046 57.446 56.400 -0.001 0.000 0.801 65 E CB -0.121 29.570 29.700 -0.015 0.000 0.750 65 E HN 0.381 nan 8.360 nan 0.000 0.452 66 R N 1.320 121.817 120.500 -0.005 0.000 2.115 66 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 66 R C 1.858 178.156 176.300 -0.004 0.000 1.111 66 R CA 0.950 57.044 56.100 -0.010 0.000 0.976 66 R CB -0.470 29.816 30.300 -0.022 0.000 0.870 66 R HN 0.194 nan 8.270 nan 0.000 0.445 67 I N 0.402 120.974 120.570 0.004 0.000 2.252 67 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 67 I C 2.117 178.232 176.117 -0.003 0.000 1.102 67 I CA 1.113 62.411 61.300 -0.004 0.000 1.385 67 I CB -0.198 37.800 38.000 -0.004 0.000 1.064 67 I HN 0.038 nan 8.210 nan 0.000 0.414 68 K N 0.876 121.276 120.400 0.001 0.000 2.057 68 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 68 K C 1.909 178.508 176.600 -0.002 0.000 1.049 68 K CA 1.477 57.763 56.287 -0.000 0.000 0.931 68 K CB -0.321 32.180 32.500 0.002 0.000 0.714 68 K HN 0.429 nan 8.250 nan 0.000 0.440 69 E N 0.475 120.673 120.200 -0.004 0.000 2.204 69 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 69 E C 1.756 178.354 176.600 -0.003 0.000 0.990 69 E CA 0.652 57.050 56.400 -0.004 0.000 0.821 69 E CB -0.004 29.692 29.700 -0.006 0.000 0.750 69 E HN 0.222 nan 8.360 nan 0.000 0.477 70 L N -0.850 120.370 121.223 -0.004 0.000 2.591 70 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 70 L C 1.425 178.292 176.870 -0.005 0.000 1.133 70 L CA 0.399 55.237 54.840 -0.004 0.000 0.880 70 L CB 0.244 42.299 42.059 -0.005 0.000 1.033 70 L HN 0.302 nan 8.230 nan 0.000 0.450 71 G N -0.372 108.425 108.800 -0.004 0.000 2.176 71 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.232 71 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.232 71 G C 0.524 175.420 174.900 -0.006 0.000 0.986 71 G CA -0.173 44.925 45.100 -0.004 0.000 0.643 71 G HN 0.493 nan 8.290 nan 0.000 0.522 72 G N -0.562 108.233 108.800 -0.008 0.000 2.532 72 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 72 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 72 G C -0.425 174.470 174.900 -0.007 0.000 1.349 72 G CA 0.276 45.370 45.100 -0.010 0.000 1.038 72 G HN 0.511 nan 8.290 nan 0.000 0.518 73 E N -0.008 120.187 120.200 -0.008 0.000 2.185 73 E HA 0.495 4.845 4.350 -0.000 0.000 0.261 73 E C -2.504 174.094 176.600 -0.004 0.000 0.879 73 E CA -2.043 54.354 56.400 -0.004 0.000 0.756 73 E CB 1.717 31.414 29.700 -0.004 0.000 1.152 73 E HN 0.098 nan 8.360 nan 0.000 0.416 74 P HA 0.059 nan 4.420 nan 0.000 0.267 74 P C -0.449 176.858 177.300 0.011 0.000 1.205 74 P CA -0.232 62.873 63.100 0.010 0.000 0.765 74 P CB 0.870 32.585 31.700 0.024 0.000 0.828 75 T N 1.267 115.825 114.554 0.007 0.000 2.932 75 T HA 0.135 4.485 4.350 -0.000 0.000 0.312 75 T C 1.264 175.981 174.700 0.028 0.000 1.071 75 T CA 0.593 62.700 62.100 0.010 0.000 1.128 75 T CB -0.033 68.837 68.868 0.003 0.000 0.984 75 T HN 0.569 nan 8.240 nan 0.000 0.549 76 T N 0.182 114.751 114.554 0.026 0.000 3.054 76 T HA 0.419 4.769 4.350 -0.000 0.000 0.255 76 T C 0.501 175.221 174.700 0.034 0.000 1.035 76 T CA 0.286 62.408 62.100 0.036 0.000 0.941 76 T CB -0.005 68.879 68.868 0.028 0.000 1.026 76 T HN 0.804 nan 8.240 nan 0.000 0.533 77 Q N 1.785 121.599 119.800 0.024 0.000 2.322 77 Q HA 0.610 4.950 4.340 -0.000 0.000 0.265 77 Q C -0.280 175.732 176.000 0.019 0.000 0.985 77 Q CA -1.244 54.566 55.803 0.010 0.000 0.849 77 Q CB 0.706 29.446 28.738 0.002 0.000 1.274 77 Q HN 0.844 nan 8.270 nan 0.000 0.449 78 K N 0.206 120.608 120.400 0.003 0.000 2.168 78 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 78 K C -0.336 176.292 176.600 0.046 0.000 1.010 78 K CA -0.609 55.700 56.287 0.036 0.000 0.929 78 K CB 1.151 33.640 32.500 -0.018 0.000 0.998 78 K HN 0.491 nan 8.250 nan 0.000 0.479 79 E N 0.624 120.867 120.200 0.072 0.000 2.109 79 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 79 E C -0.131 176.417 176.600 -0.087 0.000 0.954 79 E CA 0.458 56.865 56.400 0.012 0.000 0.779 79 E CB 0.697 30.409 29.700 0.019 0.000 1.093 79 E HN 0.843 nan 8.360 nan 0.000 0.401 80 G N 1.871 110.628 108.800 -0.072 0.000 2.483 80 G HA2 0.310 4.270 3.960 -0.000 0.000 0.521 80 G HA3 0.310 4.270 3.960 -0.000 0.000 0.521 80 G C -0.864 174.056 174.900 0.033 0.000 1.278 80 G CA -0.471 44.548 45.100 -0.135 0.000 0.965 80 G HN 0.701 nan 8.290 nan 0.000 0.504 81 K N -0.840 119.593 120.400 0.055 0.000 2.182 81 K HA 0.849 5.169 4.320 -0.000 0.000 0.262 81 K C 0.058 176.812 176.600 0.257 0.000 0.957 81 K CA -0.060 56.301 56.287 0.125 0.000 0.842 81 K CB 1.906 34.439 32.500 0.056 0.000 1.099 81 K HN 1.725 nan 8.250 nan 0.000 0.438 82 V N 2.773 122.766 119.914 0.131 0.000 2.461 82 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 82 V C 0.047 176.166 176.094 0.041 0.000 1.047 82 V CA -0.839 61.477 62.300 0.027 0.000 0.955 82 V CB 1.357 33.118 31.823 -0.103 0.000 0.988 82 V HN 0.591 nan 8.190 nan 0.000 0.471 83 V N 5.499 125.441 119.914 0.048 0.000 2.385 83 V HA 0.355 4.475 4.120 -0.000 0.000 0.269 83 V C 0.709 176.821 176.094 0.032 0.000 1.043 83 V CA -0.282 62.042 62.300 0.041 0.000 0.906 83 V CB 1.286 33.136 31.823 0.045 0.000 0.995 83 V HN 1.049 nan 8.190 nan 0.000 0.467 84 T N 1.307 115.882 114.554 0.035 0.000 2.897 84 T HA 0.628 4.978 4.350 -0.000 0.000 0.278 84 T C 1.217 175.940 174.700 0.038 0.000 0.981 84 T CA 0.238 62.363 62.100 0.042 0.000 0.973 84 T CB 1.528 70.424 68.868 0.046 0.000 1.092 84 T HN 1.600 nan 8.240 nan 0.000 0.543 85 G N 0.419 109.246 108.800 0.044 0.000 2.189 85 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 85 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 85 G C 0.069 174.992 174.900 0.039 0.000 0.975 85 G CA 0.585 45.710 45.100 0.041 0.000 0.644 85 G HN 1.037 nan 8.290 nan 0.000 0.537 86 Q N 0.647 120.466 119.800 0.033 0.000 2.304 86 Q HA 0.482 4.822 4.340 -0.000 0.000 0.301 86 Q C 0.927 176.950 176.000 0.039 0.000 1.063 86 Q CA 0.295 56.114 55.803 0.027 0.000 0.947 86 Q CB 0.610 29.354 28.738 0.010 0.000 1.201 86 Q HN 0.836 nan 8.270 nan 0.000 0.389 87 A N 2.380 125.227 122.820 0.045 0.000 2.327 87 A HA 0.130 4.450 4.320 -0.000 0.000 0.255 87 A C 1.137 178.770 177.584 0.081 0.000 1.099 87 A CA -0.582 51.495 52.037 0.065 0.000 0.801 87 A CB 0.393 19.429 19.000 0.060 0.000 1.062 87 A HN 0.682 nan 8.150 nan 0.000 0.496 88 V N 1.084 121.071 119.914 0.122 0.000 2.343 88 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 88 V C -0.574 175.640 176.094 0.200 0.000 1.051 88 V CA 2.554 64.965 62.300 0.185 0.000 1.036 88 V CB -1.606 30.329 31.823 0.187 0.000 0.654 88 V HN 0.783 nan 8.190 nan 0.000 0.451 89 P HA -0.096 nan 4.420 nan 0.000 0.218 89 P C 1.776 179.130 177.300 0.091 0.000 1.148 89 P CA 1.237 64.396 63.100 0.098 0.000 0.822 89 P CB -0.041 31.692 31.700 0.054 0.000 0.784 90 V N -0.844 119.108 119.914 0.063 0.000 2.446 90 V HA -0.148 3.971 4.120 -0.000 0.000 0.244 90 V C 2.333 178.416 176.094 -0.018 0.000 1.039 90 V CA 1.031 63.346 62.300 0.025 0.000 1.045 90 V CB -1.044 30.790 31.823 0.018 0.000 0.681 90 V HN 0.024 nan 8.190 nan 0.000 0.459 91 I N -0.308 120.229 120.570 -0.054 0.000 2.091 91 I HA -0.374 3.796 4.170 -0.000 0.000 0.240 91 I C 2.423 178.311 176.117 -0.382 0.000 1.046 91 I CA 2.368 63.522 61.300 -0.243 0.000 1.306 91 I CB -0.500 37.271 38.000 -0.382 0.000 1.018 91 I HN 0.294 nan 8.210 nan 0.000 0.404 92 Y N -0.075 120.184 120.300 -0.069 0.000 2.457 92 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 92 Y C 2.527 178.374 175.900 -0.088 0.000 1.125 92 Y CA 0.864 58.912 58.100 -0.088 0.000 1.254 92 Y CB -0.191 38.246 38.460 -0.037 0.000 1.012 92 Y HN 0.236 nan 8.280 nan 0.000 0.555 93 E N 0.267 120.493 120.200 0.045 0.000 2.076 93 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 93 E C 2.046 178.632 176.600 -0.022 0.000 0.979 93 E CA 1.390 57.799 56.400 0.015 0.000 0.807 93 E CB 0.066 29.774 29.700 0.014 0.000 0.761 93 E HN 0.431 nan 8.360 nan 0.000 0.454 94 S N 0.473 116.142 115.700 -0.050 0.000 2.414 94 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 94 S C 1.386 175.944 174.600 -0.070 0.000 1.022 94 S CA 0.855 59.030 58.200 -0.042 0.000 0.958 94 S CB -0.079 63.107 63.200 -0.024 0.000 0.797 94 S HN 0.202 nan 8.310 nan 0.000 0.493 95 D N 2.498 122.770 120.400 -0.213 0.000 2.178 95 D HA 0.123 4.763 4.640 -0.000 0.000 0.202 95 D C 2.154 178.314 176.300 -0.234 0.000 0.974 95 D CA 1.260 55.031 54.000 -0.382 0.000 0.841 95 D CB -0.507 39.525 40.800 -1.281 0.000 0.953 95 D HN 0.509 nan 8.370 nan 0.000 0.478 96 A N 1.114 123.869 122.820 -0.109 0.000 1.873 96 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 96 A C 1.794 179.417 177.584 0.064 0.000 1.186 96 A CA 1.476 53.565 52.037 0.087 0.000 0.616 96 A CB -0.375 18.688 19.000 0.106 0.000 0.823 96 A HN -0.008 nan 8.150 nan 0.000 0.442 97 D N -0.711 119.703 120.400 0.023 0.000 2.149 97 D HA -0.198 4.441 4.640 -0.000 0.000 0.198 97 D C 2.019 178.331 176.300 0.021 0.000 0.990 97 D CA 1.663 55.673 54.000 0.016 0.000 0.839 97 D CB -0.353 40.449 40.800 0.002 0.000 0.948 97 D HN 0.711 nan 8.370 nan 0.000 0.460 98 Q N 0.177 119.999 119.800 0.036 0.000 2.046 98 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 98 Q C 1.765 177.810 176.000 0.075 0.000 0.975 98 Q CA 0.966 56.800 55.803 0.051 0.000 0.836 98 Q CB 0.236 29.030 28.738 0.094 0.000 0.896 98 Q HN 0.099 nan 8.270 nan 0.000 0.428 99 E N 0.739 121.026 120.200 0.145 0.000 2.110 99 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 99 E C 1.499 178.141 176.600 0.070 0.000 0.988 99 E CA 1.475 57.981 56.400 0.176 0.000 0.804 99 E CB -0.204 29.682 29.700 0.310 0.000 0.745 99 E HN 0.504 nan 8.360 nan 0.000 0.458 100 D N 0.175 120.608 120.400 0.055 0.000 2.178 100 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 100 D C 1.779 178.059 176.300 -0.034 0.000 0.974 100 D CA 1.278 55.286 54.000 0.014 0.000 0.841 100 D CB 0.114 40.925 40.800 0.019 0.000 0.953 100 D HN 0.126 nan 8.370 nan 0.000 0.478 101 A N -0.852 121.943 122.820 -0.043 0.000 1.975 101 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 101 A C 2.301 179.799 177.584 -0.144 0.000 1.170 101 A CA 1.423 53.412 52.037 -0.080 0.000 0.656 101 A CB -0.690 18.273 19.000 -0.063 0.000 0.821 101 A HN 0.234 nan 8.150 nan 0.000 0.449 102 T N 0.511 114.963 114.554 -0.171 0.000 2.746 102 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 102 T C 1.764 176.152 174.700 -0.519 0.000 1.039 102 T CA 1.548 63.411 62.100 -0.394 0.000 1.142 102 T CB -0.387 68.257 68.868 -0.374 0.000 0.866 102 T HN 0.417 nan 8.240 nan 0.000 0.444 103 I N 0.748 121.161 120.570 -0.261 0.000 2.286 103 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 103 I C 2.725 178.777 176.117 -0.109 0.000 1.115 103 I CA 1.029 62.251 61.300 -0.131 0.000 1.392 103 I CB -0.261 37.716 38.000 -0.038 0.000 1.065 103 I HN 0.116 nan 8.210 nan 0.000 0.418 104 E N 0.922 121.043 120.200 -0.132 0.000 2.077 104 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 104 E C 2.289 178.751 176.600 -0.231 0.000 0.989 104 E CA 1.519 57.836 56.400 -0.138 0.000 0.800 104 E CB -0.295 29.336 29.700 -0.115 0.000 0.746 104 E HN 0.476 nan 8.360 nan 0.000 0.452 105 A N 0.195 122.825 122.820 -0.317 0.000 1.897 105 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 105 A C 1.978 179.045 177.584 -0.862 0.000 1.181 105 A CA 0.994 52.650 52.037 -0.635 0.000 0.620 105 A CB -0.683 17.997 19.000 -0.533 0.000 0.821 105 A HN 0.199 nan 8.150 nan 0.000 0.443 106 Y N 0.968 120.968 120.300 -0.500 0.000 2.293 106 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 106 Y C 2.860 178.569 175.900 -0.318 0.000 1.137 106 Y CA 0.656 58.599 58.100 -0.262 0.000 1.202 106 Y CB -1.003 37.559 38.460 0.169 0.000 0.990 106 Y HN 0.287 nan 8.280 nan 0.000 0.537 107 S N -0.455 115.199 115.700 -0.078 0.000 2.423 107 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 107 S C 1.872 176.384 174.600 -0.147 0.000 1.014 107 S CA 0.783 58.934 58.200 -0.082 0.000 0.965 107 S CB -0.069 63.099 63.200 -0.054 0.000 0.785 107 S HN 0.455 nan 8.310 nan 0.000 0.495 108 Q N 0.180 119.827 119.800 -0.255 0.000 2.212 108 Q HA 0.180 4.520 4.340 -0.000 0.000 0.199 108 Q C 1.741 177.672 176.000 -0.115 0.000 0.950 108 Q CA 0.745 56.429 55.803 -0.199 0.000 0.863 108 Q CB -0.350 28.245 28.738 -0.237 0.000 0.944 108 Q HN 0.623 nan 8.270 nan 0.000 0.465 109 F N 0.574 120.323 119.950 -0.335 0.000 2.134 109 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 109 F C 2.360 177.774 175.800 -0.645 0.000 1.097 109 F CA 0.154 57.792 58.000 -0.602 0.000 1.264 109 F CB -0.164 38.164 39.000 -1.120 0.000 1.001 109 F HN 0.064 nan 8.300 nan 0.000 0.479 110 L N 0.651 121.624 121.223 -0.417 0.000 2.043 110 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 110 L C 2.486 179.327 176.870 -0.048 0.000 1.075 110 L CA 1.643 56.387 54.840 -0.160 0.000 0.752 110 L CB -0.379 41.653 42.059 -0.044 0.000 0.891 110 L HN 0.043 nan 8.230 nan 0.000 0.432 111 K N -0.998 119.370 120.400 -0.053 0.000 2.032 111 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 111 K C 1.898 178.497 176.600 -0.003 0.000 1.048 111 K CA 1.884 58.160 56.287 -0.019 0.000 0.927 111 K CB -0.125 32.361 32.500 -0.023 0.000 0.712 111 K HN 0.208 nan 8.250 nan 0.000 0.441 112 V N 0.889 120.801 119.914 -0.003 0.000 2.287 112 V HA -0.382 3.738 4.120 -0.000 0.000 0.248 112 V C 2.475 178.581 176.094 0.019 0.000 1.053 112 V CA 1.853 64.159 62.300 0.009 0.000 1.027 112 V CB -0.660 31.168 31.823 0.009 0.000 0.646 112 V HN 0.486 nan 8.190 nan 0.000 0.447 113 C N -0.154 119.167 119.300 0.035 0.000 2.413 113 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 113 C C 2.779 177.798 174.990 0.049 0.000 1.236 113 C CA 1.263 60.322 59.018 0.068 0.000 1.735 113 C CB -1.058 26.765 27.740 0.138 0.000 2.031 113 C HN 0.564 nan 8.230 nan 0.000 0.474 114 K N 0.796 121.221 120.400 0.040 0.000 2.009 114 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 114 K C 1.895 178.508 176.600 0.022 0.000 1.049 114 K CA 1.779 58.084 56.287 0.031 0.000 0.929 114 K CB -0.327 32.187 32.500 0.024 0.000 0.714 114 K HN 0.588 nan 8.250 nan 0.000 0.440 115 E N 0.585 120.795 120.200 0.017 0.000 2.171 115 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 115 E C 1.655 178.263 176.600 0.013 0.000 0.997 115 E CA 0.922 57.330 56.400 0.012 0.000 0.810 115 E CB 0.084 29.790 29.700 0.009 0.000 0.738 115 E HN 0.258 nan 8.360 nan 0.000 0.467 116 Q N -0.481 119.329 119.800 0.017 0.000 2.280 116 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 116 Q C 0.637 176.648 176.000 0.018 0.000 0.903 116 Q CA 0.544 56.357 55.803 0.016 0.000 0.948 116 Q CB 0.795 29.543 28.738 0.016 0.000 1.058 116 Q HN 0.338 nan 8.270 nan 0.000 0.493 117 G N 2.779 111.591 108.800 0.020 0.000 2.371 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.299 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.299 117 G C -0.553 174.362 174.900 0.024 0.000 1.014 117 G CA 0.584 45.696 45.100 0.020 0.000 1.097 117 G HN 0.288 nan 8.290 nan 0.000 0.512 118 D N 0.317 120.737 120.400 0.033 0.000 2.432 118 D HA 0.365 5.005 4.640 -0.000 0.000 0.265 118 D C 1.547 177.877 176.300 0.049 0.000 1.160 118 D CA -0.930 53.093 54.000 0.038 0.000 0.911 118 D CB 0.144 40.970 40.800 0.044 0.000 1.052 118 D HN -0.008 nan 8.370 nan 0.000 0.508 119 I N 2.362 122.954 120.570 0.038 0.000 2.353 119 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 119 I C 2.387 178.528 176.117 0.040 0.000 1.119 119 I CA 0.525 61.849 61.300 0.039 0.000 1.417 119 I CB -0.796 37.220 38.000 0.028 0.000 1.078 119 I HN 0.252 nan 8.210 nan 0.000 0.421 120 V N 0.940 120.872 119.914 0.030 0.000 2.343 120 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 120 V C 2.523 178.632 176.094 0.025 0.000 1.051 120 V CA 2.282 64.594 62.300 0.019 0.000 1.036 120 V CB -1.019 30.809 31.823 0.008 0.000 0.654 120 V HN 0.421 nan 8.190 nan 0.000 0.451 121 T N 0.234 114.814 114.554 0.044 0.000 2.857 121 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 121 T C 2.080 176.871 174.700 0.151 0.000 1.048 121 T CA 1.317 63.453 62.100 0.061 0.000 1.139 121 T CB -0.393 68.530 68.868 0.091 0.000 0.874 121 T HN 0.547 nan 8.240 nan 0.000 0.455 122 A N 2.325 125.244 122.820 0.165 0.000 1.883 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 122 A C 2.425 180.109 177.584 0.166 0.000 1.186 122 A CA 1.266 53.423 52.037 0.200 0.000 0.624 122 A CB -0.419 18.654 19.000 0.121 0.000 0.822 122 A HN 0.184 nan 8.150 nan 0.000 0.444 123 R N -1.018 119.536 120.500 0.090 0.000 2.081 123 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 123 R C 2.074 178.398 176.300 0.040 0.000 1.131 123 R CA 1.380 57.515 56.100 0.058 0.000 0.960 123 R CB -1.441 28.876 30.300 0.028 0.000 0.856 123 R HN 0.530 nan 8.270 nan 0.000 0.436 124 L N 0.325 121.547 121.223 -0.003 0.000 2.021 124 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 124 L C 2.097 178.910 176.870 -0.094 0.000 1.074 124 L CA 1.763 56.541 54.840 -0.103 0.000 0.760 124 L CB -0.738 41.210 42.059 -0.185 0.000 0.889 124 L HN 0.044 nan 8.230 nan 0.000 0.433 125 F N -0.267 119.714 119.950 0.053 0.000 2.186 125 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 125 F C 2.455 178.297 175.800 0.069 0.000 1.090 125 F CA 1.386 59.434 58.000 0.081 0.000 1.307 125 F CB -0.220 38.840 39.000 0.099 0.000 1.019 125 F HN 0.180 nan 8.300 nan 0.000 0.489 126 E N -0.075 120.259 120.200 0.223 0.000 2.058 126 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 126 E C 2.361 179.011 176.600 0.083 0.000 0.997 126 E CA 0.925 57.407 56.400 0.138 0.000 0.801 126 E CB -0.166 29.591 29.700 0.095 0.000 0.746 126 E HN 0.204 nan 8.360 nan 0.000 0.450 127 R N 0.664 121.186 120.500 0.036 0.000 2.083 127 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 127 R C 2.202 178.483 176.300 -0.031 0.000 1.137 127 R CA 1.213 57.308 56.100 -0.008 0.000 0.951 127 R CB -0.198 30.076 30.300 -0.043 0.000 0.851 127 R HN 0.237 nan 8.270 nan 0.000 0.434 128 I N 0.402 120.935 120.570 -0.062 0.000 2.761 128 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 128 I C 2.075 178.216 176.117 0.040 0.000 1.198 128 I CA 0.693 61.891 61.300 -0.170 0.000 1.482 128 I CB -0.033 37.751 38.000 -0.360 0.000 1.100 128 I HN 0.216 nan 8.210 nan 0.000 0.445 129 I N 0.727 121.397 120.570 0.166 0.000 2.315 129 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 129 I C 2.315 178.484 176.117 0.086 0.000 1.117 129 I CA 1.293 62.709 61.300 0.193 0.000 1.404 129 I CB -0.172 37.952 38.000 0.206 0.000 1.071 129 I HN 0.212 nan 8.210 nan 0.000 0.419 130 E N 0.514 120.743 120.200 0.047 0.000 2.150 130 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 130 E C 1.956 178.539 176.600 -0.028 0.000 0.985 130 E CA 0.972 57.380 56.400 0.014 0.000 0.814 130 E CB -0.058 29.648 29.700 0.011 0.000 0.752 130 E HN 0.554 nan 8.360 nan 0.000 0.466 131 E N 0.794 120.963 120.200 -0.050 0.000 2.072 131 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 131 E C 2.031 178.417 176.600 -0.356 0.000 0.985 131 E CA 0.617 56.918 56.400 -0.165 0.000 0.801 131 E CB 0.084 29.766 29.700 -0.030 0.000 0.750 131 E HN 0.172 nan 8.360 nan 0.000 0.452 132 E N 0.837 120.986 120.200 -0.085 0.000 2.085 132 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 132 E C 2.056 178.688 176.600 0.052 0.000 0.994 132 E CA 1.089 57.521 56.400 0.054 0.000 0.801 132 E CB -0.205 29.576 29.700 0.135 0.000 0.743 132 E HN 0.163 nan 8.360 nan 0.000 0.453 133 Q N 0.915 120.729 119.800 0.022 0.000 2.096 133 Q HA -0.103 4.236 4.340 -0.000 0.000 0.204 133 Q C 1.962 177.984 176.000 0.036 0.000 0.982 133 Q CA 2.112 57.938 55.803 0.038 0.000 0.850 133 Q CB -0.484 28.270 28.738 0.026 0.000 0.901 133 Q HN 0.222 nan 8.270 nan 0.000 0.422 134 A N -0.645 122.160 122.820 -0.024 0.000 1.933 134 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 134 A C 1.825 179.458 177.584 0.082 0.000 1.175 134 A CA 1.662 53.697 52.037 -0.004 0.000 0.628 134 A CB -0.946 18.019 19.000 -0.058 0.000 0.814 134 A HN 0.705 nan 8.150 nan 0.000 0.444 135 H N -1.459 117.639 119.070 0.046 0.000 2.353 135 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 135 H C 2.080 177.438 175.328 0.050 0.000 1.090 135 H CA 1.069 57.115 56.048 -0.004 0.000 1.327 135 H CB -0.064 29.773 29.762 0.125 0.000 1.383 135 H HN 0.426 nan 8.280 nan 0.000 0.508 136 L N 0.712 122.095 121.223 0.267 0.000 2.012 136 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 136 L C 2.152 179.123 176.870 0.169 0.000 1.073 136 L CA 1.909 56.895 54.840 0.244 0.000 0.748 136 L CB -0.913 41.242 42.059 0.160 0.000 0.891 136 L HN 0.119 nan 8.230 nan 0.000 0.431 137 T N -1.384 113.238 114.554 0.113 0.000 2.788 137 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 137 T C 1.644 176.382 174.700 0.063 0.000 1.044 137 T CA 1.740 63.883 62.100 0.072 0.000 1.139 137 T CB -0.528 68.376 68.868 0.060 0.000 0.867 137 T HN 0.533 nan 8.240 nan 0.000 0.454 138 Y N 0.730 120.991 120.300 -0.065 0.000 2.145 138 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 138 Y C 1.992 177.832 175.900 -0.100 0.000 1.145 138 Y CA 1.107 59.126 58.100 -0.136 0.000 1.148 138 Y CB -0.622 37.679 38.460 -0.265 0.000 0.981 138 Y HN 0.335 nan 8.280 nan 0.000 0.507 139 Y N 0.298 120.628 120.300 0.050 0.000 2.224 139 Y HA -0.214 4.336 4.550 -0.000 0.000 0.289 139 Y C 2.491 178.347 175.900 -0.073 0.000 1.146 139 Y CA 1.318 59.420 58.100 0.004 0.000 1.182 139 Y CB -0.233 38.288 38.460 0.102 0.000 0.983 139 Y HN 0.196 nan 8.280 nan 0.000 0.524 140 E N 0.017 120.265 120.200 0.079 0.000 2.110 140 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 140 E C 1.761 178.262 176.600 -0.166 0.000 0.988 140 E CA 0.987 57.373 56.400 -0.024 0.000 0.804 140 E CB -0.082 29.611 29.700 -0.012 0.000 0.745 140 E HN 0.467 nan 8.360 nan 0.000 0.458 141 N N 0.656 119.224 118.700 -0.220 0.000 2.109 141 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 141 N C 1.808 176.985 175.510 -0.554 0.000 1.034 141 N CA 0.823 53.659 53.050 -0.358 0.000 0.846 141 N CB -0.171 38.190 38.487 -0.209 0.000 1.010 141 N HN 0.096 nan 8.380 nan 0.000 0.425 142 I N 1.009 121.261 120.570 -0.531 0.000 2.208 142 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 142 I C 2.330 178.077 176.117 -0.615 0.000 1.097 142 I CA 1.115 62.035 61.300 -0.633 0.000 1.363 142 I CB -1.786 35.668 38.000 -0.910 0.000 1.051 142 I HN 0.115 nan 8.210 nan 0.000 0.413 143 G N -0.568 107.994 108.800 -0.397 0.000 2.448 143 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 143 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 143 G C 1.887 176.618 174.900 -0.281 0.000 1.127 143 G CA 1.051 46.014 45.100 -0.229 0.000 0.766 143 G HN 0.406 nan 8.290 nan 0.000 0.552 144 S N -0.047 115.410 115.700 -0.404 0.000 2.355 144 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 144 S C 2.097 176.417 174.600 -0.466 0.000 1.031 144 S CA 1.384 59.328 58.200 -0.427 0.000 0.993 144 S CB -0.301 62.584 63.200 -0.525 0.000 0.859 144 S HN 0.677 nan 8.310 nan 0.000 0.453 145 H N 0.095 118.899 119.070 -0.443 0.000 2.462 145 H HA 0.171 4.727 4.556 -0.000 0.000 0.292 145 H C 1.981 177.027 175.328 -0.470 0.000 1.049 145 H CA 1.276 56.990 56.048 -0.557 0.000 1.334 145 H CB -0.018 29.114 29.762 -1.050 0.000 1.404 145 H HN 0.327 nan 8.280 nan 0.000 0.544 146 I N 0.976 121.323 120.570 -0.372 0.000 2.202 146 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 146 I C 2.781 178.836 176.117 -0.102 0.000 1.091 146 I CA 1.550 62.740 61.300 -0.183 0.000 1.368 146 I CB -0.234 37.661 38.000 -0.176 0.000 1.058 146 I HN 0.357 nan 8.210 nan 0.000 0.410 147 K N 0.731 121.060 120.400 -0.118 0.000 2.097 147 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 147 K C 1.579 178.143 176.600 -0.060 0.000 1.050 147 K CA 2.080 58.322 56.287 -0.074 0.000 0.938 147 K CB -1.348 31.105 32.500 -0.079 0.000 0.718 147 K HN 0.572 nan 8.250 nan 0.000 0.442 148 N N -0.706 117.948 118.700 -0.077 0.000 2.402 148 N HA 0.182 4.922 4.740 -0.000 0.000 0.174 148 N C 1.371 176.870 175.510 -0.018 0.000 1.027 148 N CA 0.941 53.964 53.050 -0.045 0.000 0.891 148 N CB 0.321 38.780 38.487 -0.046 0.000 1.016 148 N HN 0.260 nan 8.380 nan 0.000 0.439 149 L N -0.703 120.511 121.223 -0.014 0.000 2.878 149 L HA 0.385 4.725 4.340 -0.000 0.000 0.253 149 L C 1.435 178.333 176.870 0.047 0.000 1.135 149 L CA -0.170 54.685 54.840 0.025 0.000 0.943 149 L CB 0.078 42.168 42.059 0.051 0.000 1.307 149 L HN 0.099 nan 8.230 nan 0.000 0.545 150 G N 1.371 110.190 108.800 0.033 0.000 2.698 150 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.337 150 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.337 150 G C 0.645 175.590 174.900 0.076 0.000 1.286 150 G CA 0.919 46.046 45.100 0.044 0.000 1.000 150 G HN 0.277 nan 8.290 nan 0.000 0.547 151 D N 0.276 120.709 120.400 0.054 0.000 2.218 151 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 151 D C 2.732 179.058 176.300 0.044 0.000 0.976 151 D CA 1.771 55.801 54.000 0.050 0.000 0.853 151 D CB -0.613 40.215 40.800 0.047 0.000 0.939 151 D HN 0.472 nan 8.370 nan 0.000 0.481 152 T N -0.401 114.184 114.554 0.051 0.000 2.867 152 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 152 T C 1.796 176.524 174.700 0.048 0.000 1.057 152 T CA 0.719 62.844 62.100 0.042 0.000 1.136 152 T CB -0.319 68.574 68.868 0.042 0.000 0.874 152 T HN 0.243 nan 8.240 nan 0.000 0.466 153 Y N 1.744 122.013 120.300 -0.051 0.000 2.206 153 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 153 Y C 1.920 177.762 175.900 -0.097 0.000 1.123 153 Y CA 0.773 58.824 58.100 -0.080 0.000 1.142 153 Y CB -0.462 37.950 38.460 -0.081 0.000 1.006 153 Y HN 0.069 nan 8.280 nan 0.000 0.518 154 L N -0.007 121.103 121.223 -0.189 0.000 2.141 154 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 154 L C 2.758 179.550 176.870 -0.130 0.000 1.094 154 L CA 0.999 55.641 54.840 -0.329 0.000 0.763 154 L CB -0.993 40.901 42.059 -0.275 0.000 0.908 154 L HN 0.352 nan 8.230 nan 0.000 0.437 155 A N 0.466 123.258 122.820 -0.046 0.000 1.986 155 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 155 A C 2.406 179.969 177.584 -0.034 0.000 1.171 155 A CA 2.136 54.176 52.037 0.004 0.000 0.640 155 A CB -0.456 18.546 19.000 0.004 0.000 0.811 155 A HN 0.428 nan 8.150 nan 0.000 0.451 156 K N -0.742 119.584 120.400 -0.123 0.000 2.228 156 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 156 K C 1.291 177.808 176.600 -0.139 0.000 1.051 156 K CA 0.962 57.167 56.287 -0.137 0.000 0.960 156 K CB -0.078 32.309 32.500 -0.189 0.000 0.743 156 K HN 0.356 nan 8.250 nan 0.000 0.458 157 I N 1.873 122.335 120.570 -0.181 0.000 2.852 157 I HA 0.067 4.237 4.170 -0.000 0.000 0.264 157 I C 0.945 177.131 176.117 0.115 0.000 1.179 157 I CA 0.145 61.395 61.300 -0.083 0.000 1.480 157 I CB -1.298 36.589 38.000 -0.189 0.000 1.111 157 I HN 0.048 nan 8.210 nan 0.000 0.441 158 A N 1.151 124.080 122.820 0.182 0.000 2.580 158 A HA 0.294 4.614 4.320 -0.000 0.000 0.244 158 A C 1.655 179.265 177.584 0.042 0.000 1.045 158 A CA 1.015 53.139 52.037 0.145 0.000 0.761 158 A CB -0.712 18.355 19.000 0.112 0.000 0.962 158 A HN 0.832 nan 8.150 nan 0.000 0.512 159 G N 2.200 111.003 108.800 0.004 0.000 2.189 159 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 159 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 159 G C 0.653 175.558 174.900 0.009 0.000 0.975 159 G CA 1.346 46.442 45.100 -0.007 0.000 0.644 159 G HN 2.180 nan 8.290 nan 0.000 0.537 160 T N -0.095 114.475 114.554 0.027 0.000 2.855 160 T HA 0.491 4.841 4.350 -0.000 0.000 0.314 160 T C -1.827 172.891 174.700 0.029 0.000 1.077 160 T CA -0.656 61.459 62.100 0.025 0.000 1.095 160 T CB 1.161 70.045 68.868 0.028 0.000 0.987 160 T HN 0.153 nan 8.240 nan 0.000 0.546 161 P HA 0.172 nan 4.420 nan 0.000 0.269 161 P C 0.481 177.808 177.300 0.044 0.000 1.209 161 P CA -0.375 62.742 63.100 0.028 0.000 0.776 161 P CB 0.578 32.291 31.700 0.022 0.000 0.876 162 S N -0.646 115.085 115.700 0.051 0.000 2.559 162 S HA 0.107 4.577 4.470 -0.000 0.000 0.226 162 S C 0.862 175.508 174.600 0.078 0.000 1.000 162 S CA -0.240 58.006 58.200 0.076 0.000 0.948 162 S CB -0.286 62.965 63.200 0.084 0.000 0.870 162 S HN 0.378 nan 8.310 nan 0.000 0.497 163 S N 2.800 118.532 115.700 0.053 0.000 2.552 163 S HA 0.200 4.669 4.470 -0.000 0.000 0.289 163 S C 1.160 175.778 174.600 0.031 0.000 1.304 163 S CA 0.553 58.778 58.200 0.042 0.000 1.063 163 S CB 0.446 63.663 63.200 0.028 0.000 0.848 163 S HN 0.637 nan 8.310 nan 0.000 0.499 164 T N 1.558 116.125 114.554 0.021 0.000 3.176 164 T HA 0.564 4.914 4.350 -0.000 0.000 0.263 164 T C 0.929 175.625 174.700 -0.006 0.000 1.021 164 T CA 0.219 62.317 62.100 -0.003 0.000 0.905 164 T CB -0.465 68.387 68.868 -0.027 0.000 1.057 164 T HN 1.313 nan 8.240 nan 0.000 0.558 165 G N 1.066 109.868 108.800 0.002 0.000 2.447 165 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.220 165 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.220 165 G C -0.181 174.720 174.900 0.002 0.000 1.261 165 G CA -0.486 44.614 45.100 0.000 0.000 1.000 165 G HN 0.641 nan 8.290 nan 0.000 0.515 166 T N 0.241 114.795 114.554 -0.000 0.000 2.906 166 T HA 0.545 4.895 4.350 -0.000 0.000 0.320 166 T C 1.126 175.827 174.700 0.002 0.000 1.088 166 T CA 1.222 63.323 62.100 0.001 0.000 1.120 166 T CB -0.042 68.825 68.868 -0.002 0.000 1.000 166 T HN 2.166 nan 8.240 nan 0.000 0.550 167 A N 4.153 126.976 122.820 0.005 0.000 2.450 167 A HA 0.454 4.774 4.320 -0.000 0.000 0.255 167 A C 0.927 178.514 177.584 0.005 0.000 1.096 167 A CA -0.053 51.988 52.037 0.008 0.000 0.778 167 A CB -0.271 18.736 19.000 0.012 0.000 1.031 167 A HN 1.434 nan 8.150 nan 0.000 0.494 168 S N 2.437 118.140 115.700 0.005 0.000 3.225 168 S HA -0.012 4.458 4.470 -0.000 0.000 0.378 168 S C 0.044 174.650 174.600 0.010 0.000 1.190 168 S CA -0.106 58.097 58.200 0.005 0.000 1.104 168 S CB -0.207 62.997 63.200 0.008 0.000 0.795 168 S HN 0.511 nan 8.310 nan 0.000 0.517 169 K N 3.444 123.848 120.400 0.006 0.000 2.402 169 K HA 0.483 4.803 4.320 -0.000 0.000 0.285 169 K C 0.823 177.435 176.600 0.020 0.000 1.054 169 K CA 0.476 56.766 56.287 0.006 0.000 1.001 169 K CB 0.374 32.873 32.500 -0.002 0.000 0.946 169 K HN 0.810 nan 8.250 nan 0.000 0.473 170 G N 1.463 110.282 108.800 0.031 0.000 3.252 170 G HA2 0.241 4.201 3.960 -0.000 0.000 0.181 170 G HA3 0.241 4.201 3.960 -0.000 0.000 0.181 170 G C 0.056 175.013 174.900 0.094 0.000 1.187 170 G CA -0.485 44.658 45.100 0.072 0.000 0.886 170 G HN 0.490 nan 8.290 nan 0.000 0.615 171 F N 0.462 120.412 119.950 0.001 0.000 2.147 171 F HA 0.195 4.722 4.527 -0.000 0.000 0.291 171 F C 1.816 177.617 175.800 0.001 0.000 1.093 171 F CA 1.139 59.139 58.000 0.001 0.000 1.263 171 F CB -0.165 38.836 39.000 0.002 0.000 1.036 171 F HN 0.251 nan 8.300 nan 0.000 0.481 172 V N 0.000 120.021 119.914 0.179 0.000 2.409 172 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 172 V CA 0.000 62.335 62.300 0.059 0.000 1.235 172 V CB 0.000 31.887 31.823 0.107 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556