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 2o26_1_B DATA FIRST_RESID 3 DATA SEQUENCE IcGNPVTDNV KDITKLVANL PNDYMITLNY VAGMDVLPSH cWLRDMVIQL DATA SEQUENCE SLSLTTLLDK FSNISEGLSN YSIIDKLGKI VDDLVLcMEE NAPKNIKESP DATA SEQUENCE KRPETRSFTP EEFFSIFNRS IDAFKDFMVA SDTSDcVLS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.140 176.117 0.039 0.000 1.063 3 I CA 0.000 61.318 61.300 0.030 0.000 1.566 3 I CB 0.000 38.016 38.000 0.027 0.000 1.214 4 c N 1.926 120.557 118.600 0.052 0.000 2.322 4 c HA 0.815 5.384 4.570 -0.003 0.000 0.324 4 c C 1.416 175.548 174.090 0.070 0.000 1.249 4 c CA 0.152 56.523 56.329 0.069 0.000 1.453 4 c CB 0.010 42.586 42.510 0.109 0.000 2.145 4 c HN 0.558 nan 8.230 nan 0.000 0.466 5 G N 3.640 112.475 108.800 0.058 0.000 3.152 5 G HA2 0.225 4.183 3.960 -0.003 0.000 0.157 5 G HA3 0.225 4.183 3.960 -0.003 0.000 0.157 5 G C -0.082 174.861 174.900 0.072 0.000 1.786 5 G CA -0.268 44.864 45.100 0.054 0.000 1.055 5 G HN 0.841 nan 8.290 nan 0.000 0.528 6 N N 1.272 120.008 118.700 0.059 0.000 2.800 6 N HA 0.257 4.995 4.740 -0.003 0.000 0.240 6 N C -1.877 173.663 175.510 0.049 0.000 1.096 6 N CA -1.057 52.034 53.050 0.070 0.000 0.877 6 N CB 2.364 40.885 38.487 0.055 0.000 1.138 6 N HN 0.126 nan 8.380 nan 0.000 0.509 7 P HA -0.134 nan 4.420 nan 0.000 0.214 7 P C 0.750 178.040 177.300 -0.017 0.000 1.163 7 P CA 0.674 63.758 63.100 -0.027 0.000 0.883 7 P CB 0.326 31.941 31.700 -0.141 0.000 0.788 8 V N 0.805 120.722 119.914 0.005 0.000 2.521 8 V HA 0.280 4.399 4.120 -0.003 0.000 0.286 8 V C 0.178 176.301 176.094 0.047 0.000 1.034 8 V CA 0.453 62.771 62.300 0.030 0.000 1.045 8 V CB 0.235 32.093 31.823 0.058 0.000 0.974 8 V HN 0.342 nan 8.190 nan 0.000 0.480 9 T N 1.925 116.509 114.554 0.051 0.000 2.883 9 T HA 0.450 4.798 4.350 -0.003 0.000 0.284 9 T C 0.333 175.060 174.700 0.046 0.000 1.041 9 T CA -0.311 61.815 62.100 0.044 0.000 1.007 9 T CB 1.456 70.344 68.868 0.034 0.000 1.220 9 T HN 0.501 nan 8.240 nan 0.000 0.552 10 D N -0.166 120.253 120.400 0.033 0.000 2.378 10 D HA 0.089 4.727 4.640 -0.003 0.000 0.227 10 D C 1.442 177.753 176.300 0.018 0.000 1.012 10 D CA 0.451 54.467 54.000 0.027 0.000 0.905 10 D CB -0.505 40.305 40.800 0.018 0.000 0.895 10 D HN 0.582 nan 8.370 nan 0.000 0.532 11 N N -0.474 118.237 118.700 0.019 0.000 2.453 11 N HA -0.107 4.631 4.740 -0.003 0.000 0.183 11 N C 1.764 177.269 175.510 -0.008 0.000 1.041 11 N CA 0.572 53.621 53.050 -0.001 0.000 0.900 11 N CB 0.225 38.712 38.487 -0.000 0.000 0.961 11 N HN 0.146 nan 8.380 nan 0.000 0.443 12 V N -1.396 118.543 119.914 0.041 0.000 3.141 12 V HA -0.045 4.073 4.120 -0.003 0.000 0.265 12 V C 1.433 177.536 176.094 0.015 0.000 1.126 12 V CA 1.193 63.532 62.300 0.066 0.000 1.141 12 V CB -0.412 31.513 31.823 0.170 0.000 0.743 12 V HN 0.168 nan 8.190 nan 0.000 0.492 13 K N 0.335 120.735 120.400 0.001 0.000 2.432 13 K HA 0.001 4.319 4.320 -0.003 0.000 0.196 13 K C 1.148 177.720 176.600 -0.046 0.000 1.038 13 K CA 0.993 57.274 56.287 -0.011 0.000 0.986 13 K CB -0.085 32.413 32.500 -0.003 0.000 0.782 13 K HN 0.474 nan 8.250 nan 0.000 0.485 14 D N 0.831 121.184 120.400 -0.078 0.000 2.340 14 D HA 0.059 4.697 4.640 -0.003 0.000 0.220 14 D C 1.512 177.700 176.300 -0.186 0.000 1.039 14 D CA 0.317 54.248 54.000 -0.115 0.000 0.866 14 D CB 0.229 40.959 40.800 -0.117 0.000 0.913 14 D HN 0.196 nan 8.370 nan 0.000 0.523 15 I N 0.770 121.217 120.570 -0.205 0.000 2.179 15 I HA -0.246 3.923 4.170 -0.003 0.000 0.242 15 I C 2.240 178.217 176.117 -0.234 0.000 1.088 15 I CA 1.012 62.117 61.300 -0.326 0.000 1.357 15 I CB -0.353 37.488 38.000 -0.264 0.000 1.051 15 I HN -0.042 nan 8.210 nan 0.000 0.409 16 T N 0.586 115.067 114.554 -0.122 0.000 2.699 16 T HA -0.278 4.070 4.350 -0.003 0.000 0.268 16 T C 1.916 176.564 174.700 -0.088 0.000 1.036 16 T CA 1.712 63.767 62.100 -0.076 0.000 1.147 16 T CB -0.247 68.597 68.868 -0.039 0.000 0.862 16 T HN 0.318 nan 8.240 nan 0.000 0.446 17 K N 0.693 121.033 120.400 -0.101 0.000 2.026 17 K HA -0.010 4.308 4.320 -0.003 0.000 0.208 17 K C 2.343 178.869 176.600 -0.125 0.000 1.048 17 K CA 0.891 57.122 56.287 -0.094 0.000 0.929 17 K CB -0.370 32.076 32.500 -0.090 0.000 0.713 17 K HN 0.221 nan 8.250 nan 0.000 0.439 18 L N 1.262 122.368 121.223 -0.195 0.000 1.990 18 L HA -0.196 4.142 4.340 -0.003 0.000 0.213 18 L C 2.205 178.963 176.870 -0.188 0.000 1.072 18 L CA 1.687 56.377 54.840 -0.251 0.000 0.755 18 L CB -0.506 41.295 42.059 -0.429 0.000 0.889 18 L HN 0.139 nan 8.230 nan 0.000 0.432 19 V N 0.551 120.360 119.914 -0.176 0.000 2.287 19 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 19 V C 2.865 178.954 176.094 -0.008 0.000 1.053 19 V CA 1.748 64.020 62.300 -0.046 0.000 1.027 19 V CB -1.040 30.784 31.823 0.002 0.000 0.646 19 V HN 0.616 nan 8.190 nan 0.000 0.447 20 A N -0.328 122.475 122.820 -0.028 0.000 2.125 20 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 20 A C 1.840 179.416 177.584 -0.014 0.000 1.156 20 A CA 1.900 53.930 52.037 -0.011 0.000 0.671 20 A CB -0.609 18.380 19.000 -0.019 0.000 0.794 20 A HN 0.578 nan 8.150 nan 0.000 0.459 21 N N -0.974 117.706 118.700 -0.033 0.000 2.235 21 N HA 0.298 5.036 4.740 -0.003 0.000 0.209 21 N C -0.541 174.961 175.510 -0.013 0.000 1.122 21 N CA 0.109 53.139 53.050 -0.032 0.000 0.845 21 N CB 0.021 38.471 38.487 -0.062 0.000 1.004 21 N HN 0.375 nan 8.380 nan 0.000 0.499 22 L N 0.655 121.886 121.223 0.013 0.000 2.362 22 L HA 0.565 4.903 4.340 -0.003 0.000 0.271 22 L C -2.246 174.667 176.870 0.072 0.000 1.002 22 L CA -2.212 52.660 54.840 0.052 0.000 0.818 22 L CB 2.058 44.181 42.059 0.106 0.000 1.298 22 L HN -0.090 nan 8.230 nan 0.000 0.420 23 P HA 0.018 nan 4.420 nan 0.000 0.263 23 P C -0.240 177.143 177.300 0.139 0.000 1.195 23 P CA -0.101 63.050 63.100 0.086 0.000 0.762 23 P CB 0.300 32.045 31.700 0.074 0.000 0.799 24 N N 1.440 120.202 118.700 0.104 0.000 2.571 24 N HA -0.133 4.605 4.740 -0.003 0.000 0.189 24 N C 0.414 175.988 175.510 0.106 0.000 1.154 24 N CA 0.673 53.786 53.050 0.106 0.000 0.907 24 N CB -0.541 37.991 38.487 0.075 0.000 0.977 24 N HN 0.358 nan 8.380 nan 0.000 0.449 25 D N -2.047 118.422 120.400 0.115 0.000 2.501 25 D HA -0.036 4.602 4.640 -0.003 0.000 0.224 25 D C -0.708 175.668 176.300 0.127 0.000 1.202 25 D CA -0.708 53.347 54.000 0.092 0.000 0.829 25 D CB -0.822 40.018 40.800 0.065 0.000 1.023 25 D HN 0.282 nan 8.370 nan 0.000 0.499 26 Y N 1.939 122.256 120.300 0.028 0.000 2.365 26 Y HA 0.395 4.944 4.550 -0.002 0.000 0.340 26 Y C -0.274 175.636 175.900 0.017 0.000 1.016 26 Y CA -0.983 57.128 58.100 0.019 0.000 1.196 26 Y CB 0.788 39.268 38.460 0.034 0.000 1.167 26 Y HN -0.182 nan 8.280 nan 0.000 0.509 27 M N 8.352 127.654 119.600 -0.496 0.000 2.108 27 M HA 0.334 4.812 4.480 -0.003 0.000 0.354 27 M C -0.843 175.102 176.300 -0.593 0.000 1.229 27 M CA -0.350 54.706 55.300 -0.407 0.000 1.081 27 M CB 0.487 32.929 32.600 -0.264 0.000 1.606 27 M HN 0.537 nan 8.290 nan 0.000 0.467 28 I N 2.669 123.035 120.570 -0.341 0.000 2.321 28 I HA 0.229 4.397 4.170 -0.003 0.000 0.291 28 I C 0.381 176.447 176.117 -0.086 0.000 0.998 28 I CA -0.458 60.647 61.300 -0.325 0.000 1.227 28 I CB 1.496 39.188 38.000 -0.513 0.000 1.368 28 I HN 0.556 nan 8.210 nan 0.000 0.466 29 T N 7.492 121.993 114.554 -0.088 0.000 2.814 29 T HA 0.437 4.785 4.350 -0.003 0.000 0.297 29 T C -0.465 174.333 174.700 0.164 0.000 0.956 29 T CA -0.011 62.103 62.100 0.024 0.000 1.123 29 T CB 0.619 69.476 68.868 -0.018 0.000 0.902 29 T HN 0.281 nan 8.240 nan 0.000 0.528 30 L N 4.359 125.756 121.223 0.290 0.000 2.516 30 L HA 0.417 4.755 4.340 -0.003 0.000 0.267 30 L C -1.105 175.957 176.870 0.320 0.000 0.957 30 L CA -0.642 54.414 54.840 0.360 0.000 0.860 30 L CB 1.720 44.079 42.059 0.499 0.000 1.265 30 L HN 0.385 nan 8.230 nan 0.000 0.403 31 N N 4.081 122.907 118.700 0.210 0.000 2.406 31 N HA 0.065 4.804 4.740 -0.003 0.000 0.265 31 N C -1.115 174.529 175.510 0.223 0.000 1.203 31 N CA 0.062 53.218 53.050 0.176 0.000 0.945 31 N CB 0.247 38.797 38.487 0.104 0.000 1.165 31 N HN 0.512 nan 8.380 nan 0.000 0.485 32 Y N 2.143 122.513 120.300 0.117 0.000 2.319 32 Y HA 0.154 4.702 4.550 -0.003 0.000 0.328 32 Y C 0.074 175.989 175.900 0.025 0.000 1.133 32 Y CA -0.649 57.505 58.100 0.089 0.000 1.265 32 Y CB 0.823 39.409 38.460 0.209 0.000 1.218 32 Y HN 0.184 nan 8.280 nan 0.000 0.508 33 V N 7.055 126.696 119.914 -0.454 0.000 2.389 33 V HA 0.342 4.461 4.120 -0.003 0.000 0.264 33 V C 0.401 176.161 176.094 -0.556 0.000 1.049 33 V CA -0.718 61.361 62.300 -0.368 0.000 0.932 33 V CB -0.100 31.568 31.823 -0.258 0.000 1.011 33 V HN 0.976 nan 8.190 nan 0.000 0.475 34 A N 4.438 127.111 122.820 -0.244 0.000 2.566 34 A HA 0.472 4.791 4.320 -0.003 0.000 0.245 34 A C 1.297 178.779 177.584 -0.169 0.000 1.056 34 A CA 0.666 52.615 52.037 -0.146 0.000 0.757 34 A CB -0.525 18.457 19.000 -0.030 0.000 0.979 34 A HN 2.254 nan 8.150 nan 0.000 0.508 35 G N 2.018 110.731 108.800 -0.145 0.000 2.470 35 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.286 35 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.286 35 G C 0.199 174.969 174.900 -0.217 0.000 1.115 35 G CA 0.427 45.463 45.100 -0.107 0.000 1.122 35 G HN 1.228 nan 8.290 nan 0.000 0.522 36 M N -0.725 118.632 119.600 -0.405 0.000 2.653 36 M HA 0.125 4.603 4.480 -0.003 0.000 0.259 36 M C 1.660 177.659 176.300 -0.502 0.000 1.244 36 M CA 1.058 55.857 55.300 -0.835 0.000 1.163 36 M CB 0.137 32.042 32.600 -1.158 0.000 1.309 36 M HN 0.235 nan 8.290 nan 0.000 0.509 37 D N 0.483 120.763 120.400 -0.198 0.000 2.183 37 D HA -0.107 4.532 4.640 -0.003 0.000 0.203 37 D C 1.915 178.229 176.300 0.023 0.000 0.969 37 D CA 1.695 55.659 54.000 -0.061 0.000 0.842 37 D CB -0.049 40.747 40.800 -0.006 0.000 0.957 37 D HN 0.453 nan 8.370 nan 0.000 0.484 38 V N -1.086 118.846 119.914 0.030 0.000 2.374 38 V HA 0.064 4.183 4.120 -0.003 0.000 0.241 38 V C 1.190 177.353 176.094 0.115 0.000 1.034 38 V CA 0.069 62.408 62.300 0.065 0.000 1.037 38 V CB -0.725 31.124 31.823 0.045 0.000 0.682 38 V HN -0.121 nan 8.190 nan 0.000 0.463 39 L N 2.458 123.769 121.223 0.146 0.000 2.467 39 L HA 0.337 4.675 4.340 -0.003 0.000 0.270 39 L C -1.835 175.211 176.870 0.293 0.000 1.205 39 L CA -1.154 53.801 54.840 0.191 0.000 0.828 39 L CB -0.347 41.829 42.059 0.194 0.000 1.101 39 L HN 0.236 nan 8.230 nan 0.000 0.479 40 P HA 0.071 nan 4.420 nan 0.000 0.272 40 P C 0.407 177.630 177.300 -0.128 0.000 1.230 40 P CA -0.204 62.965 63.100 0.117 0.000 0.788 40 P CB 0.705 32.508 31.700 0.172 0.000 0.949 41 S N 1.952 117.542 115.700 -0.183 0.000 2.401 41 S HA -0.322 4.147 4.470 -0.003 0.000 0.236 41 S C 1.912 176.005 174.600 -0.844 0.000 1.058 41 S CA 2.033 59.807 58.200 -0.710 0.000 1.151 41 S CB -2.173 60.877 63.200 -0.249 0.000 1.049 41 S HN 0.741 nan 8.310 nan 0.000 0.432 42 H N 0.958 119.855 119.070 -0.289 0.000 2.492 42 H HA -0.066 4.488 4.556 -0.003 0.000 0.296 42 H C 2.098 177.290 175.328 -0.226 0.000 1.095 42 H CA 1.490 57.472 56.048 -0.109 0.000 1.281 42 H CB -1.572 28.281 29.762 0.153 0.000 1.374 42 H HN 0.554 nan 8.280 nan 0.000 0.545 43 c N 0.697 118.753 118.600 -0.908 0.000 2.450 43 c HA -0.045 4.524 4.570 -0.003 0.000 0.279 43 c C 2.440 176.384 174.090 -0.242 0.000 1.335 43 c CA 0.686 56.677 56.329 -0.563 0.000 1.749 43 c CB -1.044 41.234 42.510 -0.387 0.000 1.963 43 c HN 0.937 nan 8.230 nan 0.000 0.501 44 W N -1.863 119.331 121.300 -0.177 0.000 2.661 44 W HA 0.341 4.999 4.660 -0.003 0.000 0.288 44 W C 1.561 177.994 176.519 -0.144 0.000 1.014 44 W CA -0.198 57.053 57.345 -0.155 0.000 1.396 44 W CB -1.185 28.168 29.460 -0.177 0.000 0.963 44 W HN 0.080 nan 8.180 nan 0.000 0.584 45 L N 2.874 123.772 121.223 -0.542 0.000 1.976 45 L HA -0.250 4.089 4.340 -0.003 0.000 0.223 45 L C 3.009 179.790 176.870 -0.149 0.000 1.081 45 L CA 2.979 57.580 54.840 -0.397 0.000 0.784 45 L CB -1.117 40.535 42.059 -0.679 0.000 0.896 45 L HN 0.026 nan 8.230 nan 0.000 0.438 46 R N -0.767 119.616 120.500 -0.195 0.000 2.096 46 R HA -0.198 4.141 4.340 -0.003 0.000 0.240 46 R C 2.024 178.297 176.300 -0.045 0.000 1.139 46 R CA 2.071 58.100 56.100 -0.119 0.000 0.952 46 R CB -0.412 29.827 30.300 -0.103 0.000 0.854 46 R HN 0.548 nan 8.270 nan 0.000 0.436 47 D N -0.147 120.247 120.400 -0.009 0.000 2.117 47 D HA -0.179 4.459 4.640 -0.003 0.000 0.197 47 D C 1.937 178.256 176.300 0.031 0.000 0.987 47 D CA 1.135 55.146 54.000 0.017 0.000 0.829 47 D CB -0.065 40.753 40.800 0.030 0.000 0.961 47 D HN 0.250 nan 8.370 nan 0.000 0.460 48 M N 0.628 120.275 119.600 0.079 0.000 2.132 48 M HA -0.089 4.389 4.480 -0.003 0.000 0.263 48 M C 2.420 178.723 176.300 0.004 0.000 1.065 48 M CA 0.583 55.916 55.300 0.055 0.000 1.122 48 M CB -0.820 31.869 32.600 0.149 0.000 1.365 48 M HN -0.122 nan 8.290 nan 0.000 0.411 49 V N 0.326 120.232 119.914 -0.014 0.000 2.407 49 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 49 V C 2.360 178.433 176.094 -0.034 0.000 1.055 49 V CA 1.456 63.717 62.300 -0.065 0.000 1.049 49 V CB -0.537 31.218 31.823 -0.114 0.000 0.662 49 V HN 0.357 nan 8.190 nan 0.000 0.455 50 I N -0.617 119.944 120.570 -0.016 0.000 2.252 50 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 50 I C 2.693 178.825 176.117 0.025 0.000 1.102 50 I CA 1.195 62.496 61.300 0.002 0.000 1.385 50 I CB -0.352 37.650 38.000 0.003 0.000 1.064 50 I HN 0.291 nan 8.210 nan 0.000 0.414 51 Q N 0.377 120.195 119.800 0.030 0.000 2.124 51 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 51 Q C 2.383 178.434 176.000 0.086 0.000 0.977 51 Q CA 1.484 57.322 55.803 0.058 0.000 0.850 51 Q CB -0.401 28.372 28.738 0.057 0.000 0.901 51 Q HN 0.533 nan 8.270 nan 0.000 0.429 52 L N 0.102 121.358 121.223 0.055 0.000 2.056 52 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 52 L C 2.609 179.577 176.870 0.163 0.000 1.078 52 L CA 1.138 56.040 54.840 0.103 0.000 0.749 52 L CB -0.535 41.536 42.059 0.020 0.000 0.901 52 L HN 0.180 nan 8.230 nan 0.000 0.433 53 S N 0.206 115.964 115.700 0.097 0.000 2.359 53 S HA -0.185 4.284 4.470 -0.003 0.000 0.224 53 S C 1.998 176.655 174.600 0.094 0.000 1.035 53 S CA 1.371 59.624 58.200 0.088 0.000 1.018 53 S CB -0.207 63.019 63.200 0.043 0.000 0.876 53 S HN 0.292 nan 8.310 nan 0.000 0.448 54 L N 0.684 121.959 121.223 0.087 0.000 1.994 54 L HA -0.068 4.271 4.340 -0.003 0.000 0.208 54 L C 2.844 179.773 176.870 0.098 0.000 1.071 54 L CA 1.469 56.357 54.840 0.080 0.000 0.745 54 L CB -0.774 41.327 42.059 0.070 0.000 0.892 54 L HN 0.294 nan 8.230 nan 0.000 0.431 55 S N 0.067 115.853 115.700 0.144 0.000 2.370 55 S HA -0.139 4.329 4.470 -0.003 0.000 0.226 55 S C 1.968 176.637 174.600 0.115 0.000 1.033 55 S CA 1.257 59.549 58.200 0.153 0.000 1.011 55 S CB -0.302 63.089 63.200 0.318 0.000 0.852 55 S HN 0.278 nan 8.310 nan 0.000 0.457 56 L N 0.832 122.166 121.223 0.184 0.000 2.201 56 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 56 L C 2.570 179.492 176.870 0.086 0.000 1.105 56 L CA 0.973 55.901 54.840 0.148 0.000 0.775 56 L CB -0.856 41.328 42.059 0.209 0.000 0.913 56 L HN 0.314 nan 8.230 nan 0.000 0.440 57 T N -1.186 113.417 114.554 0.081 0.000 2.737 57 T HA -0.165 4.184 4.350 -0.003 0.000 0.265 57 T C 1.894 176.629 174.700 0.059 0.000 1.038 57 T CA 1.938 64.073 62.100 0.058 0.000 1.144 57 T CB -0.174 68.727 68.868 0.055 0.000 0.866 57 T HN 0.320 nan 8.240 nan 0.000 0.434 58 T N 2.481 117.069 114.554 0.058 0.000 2.821 58 T HA 0.080 4.429 4.350 -0.003 0.000 0.267 58 T C 1.926 176.666 174.700 0.067 0.000 1.046 58 T CA 0.564 62.695 62.100 0.051 0.000 1.139 58 T CB -0.395 68.495 68.868 0.036 0.000 0.871 58 T HN 0.173 nan 8.240 nan 0.000 0.454 59 L N 0.595 121.861 121.223 0.071 0.000 1.989 59 L HA -0.100 4.238 4.340 -0.003 0.000 0.211 59 L C 2.429 179.445 176.870 0.245 0.000 1.071 59 L CA 1.415 56.339 54.840 0.140 0.000 0.749 59 L CB -0.439 41.677 42.059 0.094 0.000 0.890 59 L HN 0.255 nan 8.230 nan 0.000 0.431 60 L N 0.386 121.702 121.223 0.154 0.000 2.187 60 L HA -0.288 4.050 4.340 -0.003 0.000 0.213 60 L C 1.923 178.926 176.870 0.221 0.000 1.100 60 L CA 2.186 57.104 54.840 0.130 0.000 0.765 60 L CB -0.666 41.349 42.059 -0.072 0.000 0.904 60 L HN 0.339 nan 8.230 nan 0.000 0.437 61 D N -1.226 119.263 120.400 0.149 0.000 2.263 61 D HA -0.195 4.444 4.640 -0.003 0.000 0.208 61 D C 1.725 178.069 176.300 0.072 0.000 0.971 61 D CA 0.733 54.805 54.000 0.119 0.000 0.867 61 D CB 0.132 40.974 40.800 0.071 0.000 0.929 61 D HN 0.088 nan 8.370 nan 0.000 0.492 62 K N -0.820 119.586 120.400 0.009 0.000 2.487 62 K HA 0.176 4.494 4.320 -0.003 0.000 0.192 62 K C -0.560 175.693 176.600 -0.578 0.000 1.027 62 K CA 0.206 56.318 56.287 -0.292 0.000 1.054 62 K CB 0.011 32.245 32.500 -0.442 0.000 0.824 62 K HN 0.180 nan 8.250 nan 0.000 0.510 63 F N -1.499 118.515 119.950 0.106 0.000 2.631 63 F HA 0.481 5.005 4.527 -0.004 0.000 0.328 63 F C 0.334 176.247 175.800 0.187 0.000 1.067 63 F CA -1.109 56.977 58.000 0.144 0.000 0.969 63 F CB 1.813 40.928 39.000 0.191 0.000 1.332 63 F HN -0.461 nan 8.300 nan 0.000 0.490 64 S N -0.090 115.773 115.700 0.272 0.000 2.536 64 S HA 0.300 4.768 4.470 -0.003 0.000 0.298 64 S C -0.952 173.524 174.600 -0.207 0.000 1.083 64 S CA -0.963 57.230 58.200 -0.012 0.000 0.995 64 S CB 1.547 64.735 63.200 -0.021 0.000 1.058 64 S HN 0.606 nan 8.310 nan 0.000 0.488 65 N N 1.868 120.239 118.700 -0.548 0.000 2.401 65 N HA 0.153 4.892 4.740 -0.003 0.000 0.255 65 N C 0.607 175.992 175.510 -0.209 0.000 1.110 65 N CA -0.278 52.459 53.050 -0.523 0.000 0.949 65 N CB 0.281 38.363 38.487 -0.675 0.000 1.110 65 N HN 0.464 nan 8.380 nan 0.000 0.490 66 I N 2.269 122.775 120.570 -0.107 0.000 2.641 66 I HA 0.175 4.343 4.170 -0.003 0.000 0.232 66 I C 0.442 176.530 176.117 -0.047 0.000 1.060 66 I CA 1.334 62.600 61.300 -0.057 0.000 1.417 66 I CB -0.236 37.751 38.000 -0.022 0.000 1.227 66 I HN 0.379 nan 8.210 nan 0.000 0.434 67 S N -0.944 114.737 115.700 -0.031 0.000 3.144 67 S HA 0.240 4.708 4.470 -0.003 0.000 0.325 67 S C 0.852 175.443 174.600 -0.014 0.000 1.161 67 S CA -0.188 57.998 58.200 -0.023 0.000 0.920 67 S CB 0.955 64.145 63.200 -0.017 0.000 1.340 67 S HN 0.374 nan 8.310 nan 0.000 0.681 68 E N 0.751 120.945 120.200 -0.010 0.000 2.047 68 E HA 0.005 4.353 4.350 -0.003 0.000 0.191 68 E C 0.958 177.555 176.600 -0.006 0.000 0.987 68 E CA 0.683 57.080 56.400 -0.006 0.000 0.799 68 E CB -0.763 28.933 29.700 -0.006 0.000 0.752 68 E HN 0.676 nan 8.360 nan 0.000 0.449 69 G N 1.503 110.298 108.800 -0.009 0.000 2.257 69 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.235 69 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.235 69 G C -0.082 174.810 174.900 -0.014 0.000 1.225 69 G CA -0.236 44.857 45.100 -0.012 0.000 0.878 69 G HN 0.297 nan 8.290 nan 0.000 0.505 70 L N 2.615 123.825 121.223 -0.022 0.000 2.838 70 L HA 0.014 4.352 4.340 -0.003 0.000 0.287 70 L C 1.329 178.173 176.870 -0.043 0.000 1.124 70 L CA -0.146 54.674 54.840 -0.033 0.000 1.091 70 L CB -0.725 41.307 42.059 -0.045 0.000 1.448 70 L HN 0.680 nan 8.230 nan 0.000 0.455 71 S N 1.356 117.037 115.700 -0.031 0.000 2.693 71 S HA 0.289 4.757 4.470 -0.003 0.000 0.276 71 S C 1.000 175.537 174.600 -0.105 0.000 1.192 71 S CA -0.999 57.178 58.200 -0.038 0.000 0.994 71 S CB 1.312 64.521 63.200 0.014 0.000 1.012 71 S HN 0.487 nan 8.310 nan 0.000 0.550 72 N N 0.232 118.818 118.700 -0.190 0.000 2.166 72 N HA -0.106 4.632 4.740 -0.003 0.000 0.186 72 N C 1.299 176.537 175.510 -0.453 0.000 1.019 72 N CA 1.395 54.191 53.050 -0.424 0.000 0.856 72 N CB -0.906 37.148 38.487 -0.723 0.000 0.993 72 N HN 0.777 nan 8.380 nan 0.000 0.426 73 Y N 1.457 121.535 120.300 -0.369 0.000 2.128 73 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 73 Y C 2.790 178.608 175.900 -0.137 0.000 1.154 73 Y CA 2.025 60.008 58.100 -0.196 0.000 1.149 73 Y CB -0.573 37.872 38.460 -0.026 0.000 0.976 73 Y HN 0.040 nan 8.280 nan 0.000 0.505 74 S N 0.317 116.075 115.700 0.097 0.000 2.365 74 S HA -0.226 4.243 4.470 -0.003 0.000 0.221 74 S C 1.959 176.497 174.600 -0.103 0.000 1.037 74 S CA 2.050 60.272 58.200 0.037 0.000 1.060 74 S CB -0.726 62.494 63.200 0.033 0.000 0.974 74 S HN 0.471 nan 8.310 nan 0.000 0.427 75 I N 1.894 122.374 120.570 -0.149 0.000 2.091 75 I HA -0.208 3.961 4.170 -0.003 0.000 0.239 75 I C 2.464 178.455 176.117 -0.211 0.000 1.061 75 I CA 1.663 62.852 61.300 -0.185 0.000 1.317 75 I CB -1.599 36.257 38.000 -0.241 0.000 1.031 75 I HN 0.391 nan 8.210 nan 0.000 0.401 76 I N 0.896 121.305 120.570 -0.269 0.000 2.194 76 I HA -0.353 3.815 4.170 -0.003 0.000 0.246 76 I C 2.444 178.445 176.117 -0.192 0.000 1.093 76 I CA 1.825 62.994 61.300 -0.218 0.000 1.355 76 I CB -0.533 37.311 38.000 -0.260 0.000 1.046 76 I HN 0.314 nan 8.210 nan 0.000 0.413 77 D N 1.389 121.615 120.400 -0.291 0.000 2.087 77 D HA -0.216 4.422 4.640 -0.003 0.000 0.192 77 D C 2.115 178.355 176.300 -0.101 0.000 0.993 77 D CA 1.761 55.614 54.000 -0.244 0.000 0.828 77 D CB -0.024 40.605 40.800 -0.284 0.000 0.968 77 D HN 0.208 nan 8.370 nan 0.000 0.448 78 K N -0.337 120.014 120.400 -0.081 0.000 2.097 78 K HA -0.033 4.286 4.320 -0.003 0.000 0.206 78 K C 2.329 178.930 176.600 0.002 0.000 1.049 78 K CA 0.629 56.897 56.287 -0.031 0.000 0.933 78 K CB -0.089 32.392 32.500 -0.031 0.000 0.717 78 K HN 0.232 nan 8.250 nan 0.000 0.442 79 L N -0.110 121.101 121.223 -0.021 0.000 2.201 79 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 79 L C 2.416 179.381 176.870 0.158 0.000 1.105 79 L CA 1.085 55.951 54.840 0.043 0.000 0.775 79 L CB -0.614 41.357 42.059 -0.147 0.000 0.913 79 L HN 0.358 nan 8.230 nan 0.000 0.440 80 G N -0.393 108.456 108.800 0.081 0.000 2.394 80 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.215 80 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.215 80 G C 1.693 176.638 174.900 0.075 0.000 1.165 80 G CA 0.130 45.288 45.100 0.097 0.000 0.784 80 G HN 0.101 nan 8.290 nan 0.000 0.535 81 K N 0.471 120.898 120.400 0.045 0.000 2.009 81 K HA -0.048 4.270 4.320 -0.003 0.000 0.210 81 K C 2.445 179.063 176.600 0.031 0.000 1.049 81 K CA 0.912 57.217 56.287 0.030 0.000 0.929 81 K CB -0.571 31.942 32.500 0.021 0.000 0.714 81 K HN 0.384 nan 8.250 nan 0.000 0.440 82 I N 0.430 121.035 120.570 0.058 0.000 2.091 82 I HA -0.286 3.882 4.170 -0.003 0.000 0.239 82 I C 2.467 178.569 176.117 -0.025 0.000 1.061 82 I CA 1.189 62.510 61.300 0.035 0.000 1.317 82 I CB -0.479 37.593 38.000 0.120 0.000 1.031 82 I HN -0.072 nan 8.210 nan 0.000 0.401 83 V N 0.870 120.808 119.914 0.040 0.000 2.626 83 V HA -0.262 3.856 4.120 -0.003 0.000 0.252 83 V C 1.894 177.959 176.094 -0.049 0.000 1.067 83 V CA 2.026 64.304 62.300 -0.037 0.000 1.081 83 V CB -0.551 31.318 31.823 0.077 0.000 0.686 83 V HN 0.383 nan 8.190 nan 0.000 0.468 84 D N 0.016 120.410 120.400 -0.010 0.000 2.117 84 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 84 D C 1.859 178.133 176.300 -0.043 0.000 0.982 84 D CA 1.457 55.448 54.000 -0.014 0.000 0.828 84 D CB -0.281 40.523 40.800 0.007 0.000 0.967 84 D HN 0.453 nan 8.370 nan 0.000 0.464 85 D N 0.120 120.486 120.400 -0.057 0.000 2.144 85 D HA -0.074 4.564 4.640 -0.003 0.000 0.199 85 D C 2.216 178.439 176.300 -0.128 0.000 0.984 85 D CA 0.329 54.286 54.000 -0.071 0.000 0.834 85 D CB -0.234 40.527 40.800 -0.064 0.000 0.955 85 D HN 0.225 nan 8.370 nan 0.000 0.465 86 L N 0.094 121.187 121.223 -0.218 0.000 2.201 86 L HA -0.108 4.230 4.340 -0.003 0.000 0.212 86 L C 2.325 179.079 176.870 -0.193 0.000 1.105 86 L CA 0.419 55.049 54.840 -0.350 0.000 0.775 86 L CB -0.274 41.476 42.059 -0.514 0.000 0.913 86 L HN -0.022 nan 8.230 nan 0.000 0.440 87 V N 0.225 120.067 119.914 -0.120 0.000 2.427 87 V HA -0.255 3.864 4.120 -0.003 0.000 0.248 87 V C 2.313 178.382 176.094 -0.042 0.000 1.051 87 V CA 1.500 63.759 62.300 -0.069 0.000 1.048 87 V CB -0.229 31.570 31.823 -0.041 0.000 0.666 87 V HN 0.371 nan 8.190 nan 0.000 0.456 88 L N -1.168 120.034 121.223 -0.035 0.000 2.179 88 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 88 L C 2.421 179.296 176.870 0.007 0.000 1.096 88 L CA 1.020 55.854 54.840 -0.010 0.000 0.779 88 L CB -0.548 41.507 42.059 -0.006 0.000 0.922 88 L HN 0.410 nan 8.230 nan 0.000 0.443 89 c N 0.040 118.641 118.600 0.002 0.000 2.500 89 c HA 0.029 4.598 4.570 -0.003 0.000 0.273 89 c C 2.364 176.518 174.090 0.106 0.000 1.428 89 c CA 0.306 56.678 56.329 0.071 0.000 1.766 89 c CB -0.466 42.099 42.510 0.092 0.000 1.817 89 c HN 0.433 nan 8.230 nan 0.000 0.543 90 M N -0.394 119.228 119.600 0.036 0.000 2.337 90 M HA 0.122 4.601 4.480 -0.003 0.000 0.256 90 M C 1.700 178.006 176.300 0.011 0.000 1.075 90 M CA 0.527 55.833 55.300 0.011 0.000 1.024 90 M CB -0.424 32.140 32.600 -0.059 0.000 1.429 90 M HN 0.307 nan 8.290 nan 0.000 0.497 91 E N 1.774 121.983 120.200 0.015 0.000 2.076 91 E HA -0.144 4.205 4.350 -0.003 0.000 0.190 91 E C 1.737 178.353 176.600 0.027 0.000 0.979 91 E CA 1.392 57.801 56.400 0.015 0.000 0.807 91 E CB 0.124 29.830 29.700 0.010 0.000 0.761 91 E HN 0.608 nan 8.360 nan 0.000 0.454 92 E N -0.435 119.787 120.200 0.038 0.000 2.268 92 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 92 E C 0.944 177.574 176.600 0.050 0.000 0.995 92 E CA 0.947 57.372 56.400 0.041 0.000 0.836 92 E CB -0.155 29.573 29.700 0.046 0.000 0.763 92 E HN 0.134 nan 8.360 nan 0.000 0.491 93 N N 0.949 119.690 118.700 0.068 0.000 2.230 93 N HA 0.153 4.891 4.740 -0.003 0.000 0.202 93 N C -0.358 175.198 175.510 0.077 0.000 1.119 93 N CA 0.334 53.438 53.050 0.091 0.000 0.851 93 N CB 0.931 39.519 38.487 0.169 0.000 0.990 93 N HN 0.146 nan 8.380 nan 0.000 0.497 94 A N 2.515 125.364 122.820 0.048 0.000 2.491 94 A HA 0.329 4.647 4.320 -0.003 0.000 0.261 94 A C -1.850 175.755 177.584 0.035 0.000 1.101 94 A CA -0.674 51.384 52.037 0.036 0.000 0.772 94 A CB -0.196 18.816 19.000 0.021 0.000 1.043 94 A HN 0.022 nan 8.150 nan 0.000 0.501 95 P HA 0.212 nan 4.420 nan 0.000 0.272 95 P C -0.588 176.725 177.300 0.022 0.000 1.240 95 P CA -0.290 62.829 63.100 0.031 0.000 0.791 95 P CB 0.452 32.175 31.700 0.039 0.000 0.978 96 K N 1.961 122.372 120.400 0.017 0.000 2.219 96 K HA 0.146 4.464 4.320 -0.003 0.000 0.280 96 K C -0.171 176.436 176.600 0.013 0.000 1.104 96 K CA -0.342 55.953 56.287 0.013 0.000 0.925 96 K CB -0.569 31.937 32.500 0.010 0.000 1.261 96 K HN 0.461 nan 8.250 nan 0.000 0.445 97 N N 2.899 121.606 118.700 0.013 0.000 2.412 97 N HA 0.081 4.819 4.740 -0.003 0.000 0.254 97 N C -0.574 174.942 175.510 0.010 0.000 1.232 97 N CA 0.244 53.302 53.050 0.012 0.000 0.880 97 N CB 0.492 38.986 38.487 0.011 0.000 1.076 97 N HN 0.374 nan 8.380 nan 0.000 0.458 98 I N 0.534 121.110 120.570 0.010 0.000 2.571 98 I HA 0.181 4.349 4.170 -0.003 0.000 0.289 98 I C -0.650 175.472 176.117 0.008 0.000 1.115 98 I CA -1.252 60.053 61.300 0.008 0.000 1.045 98 I CB 1.901 39.906 38.000 0.008 0.000 1.238 98 I HN 0.744 nan 8.210 nan 0.000 0.424 99 K N 4.856 125.261 120.400 0.007 0.000 4.789 99 K HA -0.205 4.113 4.320 -0.003 0.000 0.290 99 K C -0.820 175.785 176.600 0.008 0.000 0.798 99 K CA 0.957 57.248 56.287 0.007 0.000 0.860 99 K CB -1.283 31.221 32.500 0.006 0.000 1.852 99 K HN 0.763 nan 8.250 nan 0.000 0.413 100 E N 0.454 120.658 120.200 0.008 0.000 2.313 100 E HA 0.339 4.688 4.350 -0.003 0.000 0.280 100 E C -0.956 175.648 176.600 0.007 0.000 0.898 100 E CA -1.031 55.374 56.400 0.008 0.000 0.803 100 E CB 2.181 31.887 29.700 0.009 0.000 1.286 100 E HN 0.289 nan 8.360 nan 0.000 0.401 101 S N 3.351 119.055 115.700 0.006 0.000 2.745 101 S HA 0.230 4.699 4.470 -0.003 0.000 0.232 101 S C -1.584 173.019 174.600 0.005 0.000 0.804 101 S CA -0.445 57.758 58.200 0.005 0.000 1.071 101 S CB -0.100 63.103 63.200 0.006 0.000 1.480 101 S HN 0.558 nan 8.310 nan 0.000 0.467 102 P HA -0.054 nan 4.420 nan 0.000 0.217 102 P C -0.374 176.929 177.300 0.004 0.000 0.848 102 P CA 1.319 64.421 63.100 0.004 0.000 1.049 102 P CB 0.171 31.872 31.700 0.002 0.000 0.690 103 K N -1.911 118.491 120.400 0.003 0.000 2.575 103 K HA 0.287 4.605 4.320 -0.003 0.000 0.271 103 K C -1.145 175.457 176.600 0.005 0.000 1.013 103 K CA -0.483 55.807 56.287 0.005 0.000 0.939 103 K CB 0.662 33.165 32.500 0.005 0.000 1.328 103 K HN -0.165 nan 8.250 nan 0.000 0.450 104 R N 2.693 123.198 120.500 0.007 0.000 2.595 104 R HA 0.014 4.353 4.340 -0.003 0.000 0.269 104 R C -2.064 174.243 176.300 0.012 0.000 0.977 104 R CA -0.779 55.327 56.100 0.010 0.000 1.093 104 R CB -0.652 29.656 30.300 0.013 0.000 0.904 104 R HN 0.516 nan 8.270 nan 0.000 0.425 105 P HA -0.017 nan 4.420 nan 0.000 0.266 105 P C -0.567 176.761 177.300 0.047 0.000 1.195 105 P CA 0.094 63.207 63.100 0.022 0.000 0.768 105 P CB 0.419 32.136 31.700 0.029 0.000 0.838 106 E N 1.665 121.906 120.200 0.068 0.000 2.338 106 E HA 0.099 4.447 4.350 -0.003 0.000 0.272 106 E C -0.610 176.047 176.600 0.095 0.000 1.029 106 E CA -0.314 56.131 56.400 0.074 0.000 0.872 106 E CB 0.355 30.106 29.700 0.086 0.000 1.015 106 E HN 0.312 nan 8.360 nan 0.000 0.417 107 T N 5.787 120.372 114.554 0.052 0.000 2.738 107 T HA 0.244 4.592 4.350 -0.003 0.000 0.293 107 T C -0.223 174.474 174.700 -0.006 0.000 0.913 107 T CA -0.076 62.049 62.100 0.043 0.000 1.103 107 T CB 0.195 69.073 68.868 0.017 0.000 0.880 107 T HN 0.378 nan 8.240 nan 0.000 0.526 108 R N 1.684 122.178 120.500 -0.010 0.000 2.888 108 R HA 0.699 5.037 4.340 -0.003 0.000 0.266 108 R C -0.522 175.589 176.300 -0.315 0.000 1.020 108 R CA -0.971 54.989 56.100 -0.234 0.000 0.963 108 R CB 1.749 31.799 30.300 -0.416 0.000 1.197 108 R HN 0.639 nan 8.270 nan 0.000 0.481 109 S N 0.825 116.208 115.700 -0.529 0.000 2.500 109 S HA 0.724 5.192 4.470 -0.003 0.000 0.301 109 S C -0.838 173.404 174.600 -0.597 0.000 1.092 109 S CA -0.751 57.224 58.200 -0.375 0.000 1.030 109 S CB 0.812 63.869 63.200 -0.238 0.000 1.031 109 S HN 0.364 nan 8.310 nan 0.000 0.483 110 F N 0.513 120.425 119.950 -0.064 0.000 2.611 110 F HA 0.646 5.171 4.527 -0.003 0.000 0.324 110 F C 0.936 176.720 175.800 -0.028 0.000 1.061 110 F CA -0.881 57.097 58.000 -0.038 0.000 0.954 110 F CB 1.583 40.591 39.000 0.012 0.000 1.301 110 F HN 0.744 nan 8.300 nan 0.000 0.482 111 T N -1.782 112.902 114.554 0.218 0.000 2.828 111 T HA 0.254 4.602 4.350 -0.003 0.000 0.290 111 T C -2.203 172.632 174.700 0.225 0.000 1.019 111 T CA -1.557 60.639 62.100 0.161 0.000 1.031 111 T CB 1.286 70.235 68.868 0.135 0.000 1.001 111 T HN 0.251 nan 8.240 nan 0.000 0.531 112 P HA -0.145 nan 4.420 nan 0.000 0.215 112 P C 1.761 179.302 177.300 0.401 0.000 1.157 112 P CA 0.868 64.183 63.100 0.359 0.000 0.874 112 P CB 0.058 31.964 31.700 0.343 0.000 0.790 113 E N 0.112 120.472 120.200 0.267 0.000 2.049 113 E HA -0.252 4.096 4.350 -0.003 0.000 0.198 113 E C 1.914 178.626 176.600 0.187 0.000 1.007 113 E CA 1.681 58.208 56.400 0.211 0.000 0.809 113 E CB -0.404 29.379 29.700 0.138 0.000 0.749 113 E HN 0.341 nan 8.360 nan 0.000 0.450 114 E N -0.524 119.773 120.200 0.161 0.000 2.051 114 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 114 E C 2.005 178.582 176.600 -0.038 0.000 0.991 114 E CA 1.091 57.546 56.400 0.091 0.000 0.799 114 E CB -0.343 29.474 29.700 0.195 0.000 0.748 114 E HN 0.209 nan 8.360 nan 0.000 0.449 115 F N 0.322 120.178 119.950 -0.157 0.000 2.126 115 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 115 F C 1.624 177.157 175.800 -0.445 0.000 1.096 115 F CA 1.491 59.243 58.000 -0.413 0.000 1.255 115 F CB -0.107 38.638 39.000 -0.424 0.000 0.997 115 F HN -0.056 nan 8.300 nan 0.000 0.479 116 F N -1.015 119.004 119.950 0.116 0.000 2.710 116 F HA -0.003 4.522 4.527 -0.003 0.000 0.298 116 F C 2.629 178.451 175.800 0.037 0.000 1.137 116 F CA 0.829 58.862 58.000 0.055 0.000 1.444 116 F CB -0.654 38.383 39.000 0.063 0.000 1.111 116 F HN -0.009 nan 8.300 nan 0.000 0.580 117 S N 0.609 116.360 115.700 0.085 0.000 2.371 117 S HA -0.121 4.348 4.470 -0.003 0.000 0.224 117 S C 2.095 176.671 174.600 -0.040 0.000 1.029 117 S CA 1.144 59.371 58.200 0.044 0.000 0.978 117 S CB -0.296 62.909 63.200 0.008 0.000 0.833 117 S HN 0.349 nan 8.310 nan 0.000 0.466 118 I N 0.411 120.860 120.570 -0.202 0.000 2.315 118 I HA -0.101 4.067 4.170 -0.003 0.000 0.248 118 I C 2.104 178.090 176.117 -0.218 0.000 1.117 118 I CA 1.210 62.333 61.300 -0.296 0.000 1.404 118 I CB -0.405 37.266 38.000 -0.548 0.000 1.071 118 I HN 0.345 nan 8.210 nan 0.000 0.419 119 F N 2.048 121.779 119.950 -0.365 0.000 2.051 119 F HA -0.247 4.278 4.527 -0.002 0.000 0.296 119 F C 2.203 177.975 175.800 -0.047 0.000 1.122 119 F CA 2.085 59.953 58.000 -0.221 0.000 1.201 119 F CB -0.520 38.415 39.000 -0.108 0.000 0.978 119 F HN 0.042 nan 8.300 nan 0.000 0.472 120 N N -0.151 118.710 118.700 0.269 0.000 2.061 120 N HA -0.220 4.518 4.740 -0.003 0.000 0.193 120 N C 1.937 177.476 175.510 0.049 0.000 1.030 120 N CA 1.353 54.506 53.050 0.173 0.000 0.856 120 N CB -0.199 38.404 38.487 0.193 0.000 1.023 120 N HN 0.248 nan 8.380 nan 0.000 0.424 121 R N 0.581 121.103 120.500 0.036 0.000 2.103 121 R HA -0.086 4.253 4.340 -0.003 0.000 0.242 121 R C 2.300 178.668 176.300 0.113 0.000 1.142 121 R CA 1.327 57.467 56.100 0.066 0.000 0.960 121 R CB -0.382 29.933 30.300 0.025 0.000 0.858 121 R HN 0.213 nan 8.270 nan 0.000 0.439 122 S N 0.768 116.490 115.700 0.035 0.000 2.382 122 S HA -0.099 4.370 4.470 -0.003 0.000 0.228 122 S C 1.942 176.528 174.600 -0.024 0.000 1.027 122 S CA 0.892 59.130 58.200 0.064 0.000 0.991 122 S CB -0.116 63.024 63.200 -0.100 0.000 0.823 122 S HN 0.169 nan 8.310 nan 0.000 0.469 123 I N 2.385 122.872 120.570 -0.138 0.000 2.252 123 I HA -0.133 4.035 4.170 -0.003 0.000 0.245 123 I C 1.924 178.090 176.117 0.081 0.000 1.102 123 I CA 1.338 62.588 61.300 -0.083 0.000 1.385 123 I CB -1.367 36.565 38.000 -0.113 0.000 1.064 123 I HN 0.227 nan 8.210 nan 0.000 0.414 124 D N 1.135 121.583 120.400 0.080 0.000 2.117 124 D HA -0.103 4.536 4.640 -0.003 0.000 0.198 124 D C 2.182 178.551 176.300 0.115 0.000 0.982 124 D CA 1.509 55.569 54.000 0.100 0.000 0.828 124 D CB -0.081 40.774 40.800 0.092 0.000 0.967 124 D HN 0.284 nan 8.370 nan 0.000 0.464 125 A N 0.059 122.959 122.820 0.134 0.000 2.125 125 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 125 A C 1.876 179.511 177.584 0.086 0.000 1.156 125 A CA 0.689 52.786 52.037 0.101 0.000 0.671 125 A CB -0.724 18.333 19.000 0.097 0.000 0.794 125 A HN 0.255 nan 8.150 nan 0.000 0.459 126 F N 0.039 119.968 119.950 -0.035 0.000 2.387 126 F HA 0.129 4.654 4.527 -0.002 0.000 0.294 126 F C 1.970 177.804 175.800 0.056 0.000 1.093 126 F CA 1.155 59.132 58.000 -0.039 0.000 1.420 126 F CB -0.002 38.936 39.000 -0.103 0.000 1.086 126 F HN 0.053 nan 8.300 nan 0.000 0.531 127 K N 0.125 120.582 120.400 0.095 0.000 2.057 127 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 127 K C 0.985 177.549 176.600 -0.061 0.000 1.049 127 K CA 1.752 58.048 56.287 0.016 0.000 0.931 127 K CB -0.440 32.109 32.500 0.081 0.000 0.714 127 K HN 0.392 nan 8.250 nan 0.000 0.440 128 D N -0.650 119.738 120.400 -0.019 0.000 2.358 128 D HA -0.059 4.580 4.640 -0.003 0.000 0.224 128 D C 1.084 177.353 176.300 -0.052 0.000 1.123 128 D CA -0.181 53.797 54.000 -0.037 0.000 0.833 128 D CB -0.237 40.559 40.800 -0.008 0.000 0.946 128 D HN 0.074 nan 8.370 nan 0.000 0.505 129 F N 1.206 121.010 119.950 -0.243 0.000 2.335 129 F HA 0.207 4.733 4.527 -0.003 0.000 0.296 129 F C 0.787 176.430 175.800 -0.263 0.000 1.091 129 F CA 0.238 58.081 58.000 -0.261 0.000 1.399 129 F CB 0.006 38.801 39.000 -0.342 0.000 1.067 129 F HN -0.176 nan 8.300 nan 0.000 0.520 130 M N 1.541 120.985 119.600 -0.260 0.000 2.200 130 M HA 0.175 4.654 4.480 -0.003 0.000 0.355 130 M C 0.476 176.633 176.300 -0.237 0.000 1.283 130 M CA -0.224 54.915 55.300 -0.269 0.000 1.124 130 M CB 0.380 32.856 32.600 -0.206 0.000 1.625 130 M HN -0.100 nan 8.290 nan 0.000 0.463 131 V N 1.698 121.469 119.914 -0.238 0.000 6.029 131 V HA -0.167 3.952 4.120 -0.003 0.000 0.242 131 V C 0.120 176.097 176.094 -0.194 0.000 0.637 131 V CA 0.972 63.160 62.300 -0.186 0.000 0.603 131 V CB -2.320 29.428 31.823 -0.124 0.000 0.423 131 V HN 1.130 nan 8.190 nan 0.000 0.520 132 A N 1.925 124.590 122.820 -0.259 0.000 2.574 132 A HA 0.834 5.152 4.320 -0.003 0.000 0.297 132 A C 0.013 177.440 177.584 -0.263 0.000 1.062 132 A CA 0.114 52.011 52.037 -0.233 0.000 0.686 132 A CB 1.827 20.682 19.000 -0.243 0.000 1.285 132 A HN 1.587 nan 8.150 nan 0.000 0.403 133 S N 0.360 115.944 115.700 -0.194 0.000 2.455 133 S HA 0.406 4.874 4.470 -0.003 0.000 0.278 133 S C -0.491 173.972 174.600 -0.228 0.000 1.216 133 S CA 0.425 58.513 58.200 -0.186 0.000 1.055 133 S CB -0.120 63.007 63.200 -0.122 0.000 0.939 133 S HN 0.481 nan 8.310 nan 0.000 0.494 134 D N 2.672 122.882 120.400 -0.317 0.000 2.556 134 D HA 0.154 4.792 4.640 -0.003 0.000 0.237 134 D C 1.088 177.078 176.300 -0.517 0.000 1.296 134 D CA -0.175 53.525 54.000 -0.500 0.000 0.807 134 D CB 0.458 40.852 40.800 -0.678 0.000 1.084 134 D HN 0.567 nan 8.370 nan 0.000 0.510 135 T N -0.126 114.258 114.554 -0.282 0.000 2.946 135 T HA -0.111 4.237 4.350 -0.003 0.000 0.271 135 T C 0.933 175.556 174.700 -0.129 0.000 1.104 135 T CA 0.650 62.634 62.100 -0.194 0.000 1.114 135 T CB -0.241 68.556 68.868 -0.119 0.000 0.867 135 T HN 0.045 nan 8.240 nan 0.000 0.513 136 S N 3.455 119.089 115.700 -0.111 0.000 2.946 136 S HA 0.036 4.504 4.470 -0.003 0.000 0.349 136 S C 0.159 174.836 174.600 0.128 0.000 1.189 136 S CA -0.568 57.641 58.200 0.016 0.000 1.285 136 S CB -0.394 62.842 63.200 0.060 0.000 1.010 136 S HN 0.549 nan 8.310 nan 0.000 0.538 137 D N 1.335 121.787 120.400 0.086 0.000 2.533 137 D HA -0.068 4.571 4.640 -0.003 0.000 0.236 137 D C -0.238 176.126 176.300 0.106 0.000 1.137 137 D CA -0.530 53.531 54.000 0.102 0.000 0.867 137 D CB 0.011 40.841 40.800 0.050 0.000 1.170 137 D HN 0.363 nan 8.370 nan 0.000 0.474 138 c N 3.881 122.538 118.600 0.095 0.000 2.428 138 c HA 0.304 4.872 4.570 -0.003 0.000 0.362 138 c C 1.023 175.122 174.090 0.015 0.000 1.114 138 c CA -0.651 55.688 56.329 0.016 0.000 1.473 138 c CB -1.812 40.655 42.510 -0.071 0.000 2.003 138 c HN 0.392 nan 8.230 nan 0.000 0.526 139 V N 3.917 123.845 119.914 0.022 0.000 3.770 139 V HA 0.350 4.468 4.120 -0.003 0.000 0.288 139 V C 1.313 177.417 176.094 0.017 0.000 1.291 139 V CA -0.733 61.578 62.300 0.019 0.000 0.948 139 V CB 0.530 32.366 31.823 0.022 0.000 1.269 139 V HN 0.612 nan 8.190 nan 0.000 0.469 140 L N -0.259 120.974 121.223 0.017 0.000 2.217 140 L HA 0.027 4.365 4.340 -0.003 0.000 0.211 140 L C 1.282 178.164 176.870 0.021 0.000 1.107 140 L CA 0.939 55.788 54.840 0.016 0.000 0.783 140 L CB -0.123 41.945 42.059 0.014 0.000 0.919 140 L HN 0.555 nan 8.230 nan 0.000 0.442 141 S N 0.000 115.714 115.700 0.024 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 141 S CA 0.000 58.217 58.200 0.028 0.000 1.107 141 S CB 0.000 63.215 63.200 0.025 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517