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 2wnl_1_G DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SXXYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 175.973 176.300 -0.544 0.000 2.045 -3 D CA 0.000 53.827 54.000 -0.289 0.000 0.868 -3 D CB 0.000 40.671 40.800 -0.215 0.000 0.688 -2 D N 0.987 121.173 120.400 -0.357 0.000 2.183 -2 D HA 0.028 4.668 4.640 -0.000 0.000 0.203 -2 D C 1.683 177.929 176.300 -0.089 0.000 0.969 -2 D CA 0.943 54.795 54.000 -0.247 0.000 0.842 -2 D CB 0.191 40.952 40.800 -0.065 0.000 0.957 -2 D HN 0.218 nan 8.370 nan 0.000 0.484 -1 K N 0.055 120.406 120.400 -0.081 0.000 2.025 -1 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 -1 K C 1.932 178.518 176.600 -0.022 0.000 1.049 -1 K CA 0.400 56.669 56.287 -0.031 0.000 0.933 -1 K CB -0.210 32.271 32.500 -0.031 0.000 0.714 -1 K HN 0.032 nan 8.250 nan 0.000 0.438 0 L N 0.924 122.110 121.223 -0.062 0.000 2.187 0 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 0 L C 1.976 178.878 176.870 0.052 0.000 1.100 0 L CA 1.677 56.498 54.840 -0.031 0.000 0.765 0 L CB -0.312 41.709 42.059 -0.063 0.000 0.904 0 L HN 0.289 nan 8.230 nan 0.000 0.437 1 H N -1.966 117.096 119.070 -0.013 0.000 2.268 1 H HA -0.133 4.423 4.556 -0.000 0.000 0.304 1 H C 2.426 177.745 175.328 -0.016 0.000 1.064 1 H CA 1.181 57.221 56.048 -0.014 0.000 1.316 1 H CB -0.098 29.658 29.762 -0.010 0.000 1.386 1 H HN 0.471 nan 8.280 nan 0.000 0.496 2 S N 1.164 116.943 115.700 0.132 0.000 2.368 2 S HA -0.321 4.149 4.470 -0.000 0.000 0.226 2 S C 2.017 176.626 174.600 0.016 0.000 1.044 2 S CA 1.717 59.951 58.200 0.056 0.000 1.062 2 S CB -0.633 62.592 63.200 0.041 0.000 0.931 2 S HN 0.464 nan 8.310 nan 0.000 0.440 3 Q N 1.294 121.103 119.800 0.014 0.000 2.112 3 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 3 Q C 2.673 178.662 176.000 -0.017 0.000 0.987 3 Q CA 1.635 57.433 55.803 -0.008 0.000 0.858 3 Q CB -0.618 28.118 28.738 -0.003 0.000 0.905 3 Q HN 0.801 nan 8.270 nan 0.000 0.420 4 A N 1.207 124.037 122.820 0.015 0.000 1.873 4 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 4 A C 1.805 179.378 177.584 -0.019 0.000 1.186 4 A CA 1.422 53.465 52.037 0.009 0.000 0.616 4 A CB -0.520 18.513 19.000 0.055 0.000 0.823 4 A HN 0.305 nan 8.150 nan 0.000 0.442 5 N N -0.089 118.606 118.700 -0.008 0.000 2.013 5 N HA -0.170 4.570 4.740 -0.000 0.000 0.195 5 N C 1.697 177.140 175.510 -0.112 0.000 1.051 5 N CA 1.731 54.778 53.050 -0.005 0.000 0.851 5 N CB -0.678 37.821 38.487 0.020 0.000 1.044 5 N HN 0.362 nan 8.380 nan 0.000 0.422 6 L N 1.470 122.593 121.223 -0.167 0.000 2.043 6 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 6 L C 2.305 178.957 176.870 -0.363 0.000 1.075 6 L CA 1.475 56.122 54.840 -0.323 0.000 0.752 6 L CB -0.680 41.248 42.059 -0.218 0.000 0.891 6 L HN 0.186 nan 8.230 nan 0.000 0.432 7 M N -1.322 118.151 119.600 -0.211 0.000 2.149 7 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 7 M C 2.439 178.615 176.300 -0.207 0.000 1.064 7 M CA 1.862 57.055 55.300 -0.178 0.000 1.102 7 M CB -0.297 32.248 32.600 -0.091 0.000 1.369 7 M HN 0.235 nan 8.290 nan 0.000 0.408 8 R N 0.337 120.732 120.500 -0.174 0.000 2.062 8 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 8 R C 2.117 178.260 176.300 -0.262 0.000 1.136 8 R CA 1.339 57.370 56.100 -0.115 0.000 0.948 8 R CB -0.473 29.846 30.300 0.031 0.000 0.845 8 R HN 0.226 nan 8.270 nan 0.000 0.430 9 L N 1.916 122.790 121.223 -0.581 0.000 1.991 9 L HA -0.295 4.045 4.340 -0.000 0.000 0.221 9 L C 1.896 178.186 176.870 -0.967 0.000 1.079 9 L CA 2.064 56.170 54.840 -1.223 0.000 0.778 9 L CB -0.529 40.567 42.059 -1.606 0.000 0.893 9 L HN 0.151 nan 8.230 nan 0.000 0.437 10 K N -1.232 118.598 120.400 -0.950 0.000 2.032 10 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 10 K C 2.321 178.541 176.600 -0.634 0.000 1.048 10 K CA 1.690 57.387 56.287 -0.983 0.000 0.927 10 K CB -0.487 31.646 32.500 -0.612 0.000 0.712 10 K HN 0.420 nan 8.250 nan 0.000 0.441 11 S N 0.901 116.400 115.700 -0.336 0.000 2.399 11 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 11 S C 1.216 175.745 174.600 -0.118 0.000 1.022 11 S CA 1.569 59.684 58.200 -0.141 0.000 0.983 11 S CB -0.166 62.981 63.200 -0.088 0.000 0.803 11 S HN 0.211 nan 8.310 nan 0.000 0.480 12 D N 1.148 121.437 120.400 -0.185 0.000 2.137 12 D HA 0.049 4.689 4.640 -0.000 0.000 0.202 12 D C 1.921 178.168 176.300 -0.088 0.000 0.970 12 D CA 0.812 54.758 54.000 -0.089 0.000 0.837 12 D CB -0.386 40.401 40.800 -0.022 0.000 0.981 12 D HN 0.379 nan 8.370 nan 0.000 0.475 13 L N -0.455 120.621 121.223 -0.244 0.000 2.109 13 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 13 L C 1.970 178.899 176.870 0.099 0.000 1.086 13 L CA 0.770 55.521 54.840 -0.148 0.000 0.760 13 L CB -0.225 41.618 42.059 -0.359 0.000 0.910 13 L HN -0.036 nan 8.230 nan 0.000 0.437 14 F N -0.153 119.805 119.950 0.014 0.000 2.289 14 F HA 0.049 4.576 4.527 0.000 0.000 0.280 14 F C 2.269 178.089 175.800 0.033 0.000 1.045 14 F CA 0.493 58.516 58.000 0.037 0.000 1.236 14 F CB -1.138 37.876 39.000 0.023 0.000 1.116 14 F HN -0.001 nan 8.300 nan 0.000 0.550 15 N N -0.194 118.639 118.700 0.223 0.000 2.354 15 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 15 N C 1.745 177.308 175.510 0.089 0.000 1.021 15 N CA 0.466 53.594 53.050 0.130 0.000 0.887 15 N CB 0.124 38.665 38.487 0.089 0.000 0.974 15 N HN 0.197 nan 8.380 nan 0.000 0.437 16 R N 0.246 120.791 120.500 0.076 0.000 2.087 16 R HA 0.153 4.493 4.340 -0.000 0.000 0.216 16 R C 1.211 177.555 176.300 0.072 0.000 1.114 16 R CA 0.225 56.361 56.100 0.059 0.000 1.002 16 R CB -0.036 30.288 30.300 0.041 0.000 0.903 16 R HN -0.002 nan 8.270 nan 0.000 0.445 21 P HA 0.399 nan 4.420 nan 0.000 0.255 21 P C 0.466 177.447 177.300 -0.531 0.000 1.301 21 P CA 1.224 64.136 63.100 -0.315 0.000 0.817 21 P CB 0.160 31.748 31.700 -0.187 0.000 1.259 22 G N 1.207 109.174 108.800 -1.388 0.000 2.661 22 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 22 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 22 G C -3.195 170.971 174.900 -1.223 0.000 1.298 22 G CA -0.889 43.312 45.100 -1.498 0.000 0.855 22 G HN 0.092 nan 8.290 nan 0.000 0.560 23 P HA 0.422 nan 4.420 nan 0.000 0.272 23 P C 0.406 177.560 177.300 -0.242 0.000 1.223 23 P CA 0.660 63.486 63.100 -0.456 0.000 0.784 23 P CB 1.174 32.615 31.700 -0.432 0.000 0.923 24 T N -2.386 112.090 114.554 -0.130 0.000 2.858 24 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 24 T C 1.185 175.882 174.700 -0.006 0.000 1.052 24 T CA -0.772 61.306 62.100 -0.036 0.000 1.009 24 T CB 1.414 70.253 68.868 -0.049 0.000 1.241 24 T HN 0.413 nan 8.240 nan 0.000 0.542 25 K N -0.170 120.238 120.400 0.013 0.000 2.217 25 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 25 K C 0.622 177.203 176.600 -0.031 0.000 1.051 25 K CA 1.170 57.459 56.287 0.003 0.000 0.952 25 K CB -0.211 32.272 32.500 -0.029 0.000 0.736 25 K HN 0.387 nan 8.250 nan 0.000 0.453 26 D N 0.981 121.362 120.400 -0.031 0.000 2.348 26 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 26 D C -0.185 176.104 176.300 -0.019 0.000 0.998 26 D CA 0.868 54.851 54.000 -0.030 0.000 0.873 26 D CB 0.230 41.013 40.800 -0.027 0.000 0.925 26 D HN 0.266 nan 8.370 nan 0.000 0.524 27 D N 0.262 120.650 120.400 -0.020 0.000 2.879 27 D HA 0.134 4.774 4.640 -0.000 0.000 0.351 27 D C -2.598 173.690 176.300 -0.019 0.000 1.239 27 D CA -1.917 52.077 54.000 -0.010 0.000 0.771 27 D CB 0.965 41.762 40.800 -0.005 0.000 1.176 27 D HN -0.072 nan 8.370 nan 0.000 0.496 28 P HA 0.229 nan 4.420 nan 0.000 0.272 28 P C -0.648 176.645 177.300 -0.012 0.000 1.240 28 P CA -0.648 62.446 63.100 -0.011 0.000 0.791 28 P CB 1.400 33.115 31.700 0.025 0.000 0.978 29 L N 0.649 121.857 121.223 -0.026 0.000 2.401 29 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 29 L C -0.740 176.146 176.870 0.027 0.000 0.991 29 L CA -0.061 54.776 54.840 -0.005 0.000 0.818 29 L CB 2.220 44.239 42.059 -0.065 0.000 1.321 29 L HN 0.284 nan 8.230 nan 0.000 0.413 30 T N 3.407 118.003 114.554 0.070 0.000 2.792 30 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 30 T C -0.802 173.981 174.700 0.138 0.000 0.990 30 T CA -0.420 61.730 62.100 0.084 0.000 0.960 30 T CB 1.457 70.368 68.868 0.071 0.000 0.939 30 T HN 0.319 nan 8.240 nan 0.000 0.439 31 V N 3.462 123.455 119.914 0.132 0.000 2.459 31 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 31 V C 0.322 176.497 176.094 0.136 0.000 1.029 31 V CA -0.757 61.654 62.300 0.185 0.000 0.874 31 V CB 1.890 33.803 31.823 0.150 0.000 0.985 31 V HN 0.955 nan 8.190 nan 0.000 0.438 32 T N 6.650 121.287 114.554 0.139 0.000 2.749 32 T HA 0.597 4.947 4.350 -0.000 0.000 0.287 32 T C -0.265 174.457 174.700 0.037 0.000 0.970 32 T CA -0.185 61.960 62.100 0.074 0.000 0.980 32 T CB 0.461 69.361 68.868 0.054 0.000 0.924 32 T HN 0.326 nan 8.240 nan 0.000 0.456 33 L N 2.620 123.837 121.223 -0.010 0.000 2.334 33 L HA 0.851 5.191 4.340 -0.000 0.000 0.275 33 L C 0.681 177.435 176.870 -0.192 0.000 1.036 33 L CA -0.706 54.051 54.840 -0.140 0.000 0.807 33 L CB 1.733 43.710 42.059 -0.138 0.000 1.231 33 L HN 0.774 nan 8.230 nan 0.000 0.438 34 G N 1.349 109.916 108.800 -0.388 0.000 2.733 34 G HA2 0.670 4.630 3.960 -0.000 0.000 0.297 34 G HA3 0.670 4.630 3.960 -0.000 0.000 0.297 34 G C -1.857 172.717 174.900 -0.542 0.000 1.422 34 G CA -0.330 44.596 45.100 -0.290 0.000 0.942 34 G HN 0.224 nan 8.290 nan 0.000 0.510 35 F N 0.326 120.215 119.950 -0.102 0.000 2.520 35 F HA 0.614 5.141 4.527 -0.000 0.000 0.322 35 F C 0.328 176.050 175.800 -0.131 0.000 1.103 35 F CA -0.639 57.278 58.000 -0.139 0.000 0.926 35 F CB 3.147 41.996 39.000 -0.252 0.000 1.154 35 F HN 0.269 nan 8.300 nan 0.000 0.453 36 T N 4.470 119.012 114.554 -0.019 0.000 2.912 36 T HA 0.348 4.698 4.350 -0.000 0.000 0.326 36 T C -0.895 173.698 174.700 -0.179 0.000 1.080 36 T CA -0.408 61.567 62.100 -0.207 0.000 1.000 36 T CB 0.723 69.256 68.868 -0.560 0.000 1.008 36 T HN 0.331 nan 8.240 nan 0.000 0.473 37 L N 3.675 124.892 121.223 -0.010 0.000 2.319 37 L HA 0.363 4.703 4.340 -0.000 0.000 0.280 37 L C 1.072 178.053 176.870 0.185 0.000 1.099 37 L CA 0.504 55.408 54.840 0.106 0.000 0.828 37 L CB 0.755 42.870 42.059 0.095 0.000 1.150 37 L HN 0.628 nan 8.230 nan 0.000 0.442 38 Q N 1.799 121.679 119.800 0.132 0.000 2.387 38 Q HA 0.185 4.525 4.340 -0.000 0.000 0.212 38 Q C -0.491 175.418 176.000 -0.151 0.000 0.925 38 Q CA 0.396 56.216 55.803 0.028 0.000 0.901 38 Q CB 0.815 29.552 28.738 -0.001 0.000 1.020 38 Q HN 0.729 nan 8.270 nan 0.000 0.545 39 D N -1.022 119.380 120.400 0.003 0.000 2.706 39 D HA 0.295 4.935 4.640 -0.000 0.000 0.225 39 D C -1.638 174.772 176.300 0.182 0.000 1.241 39 D CA -0.412 53.556 54.000 -0.053 0.000 0.784 39 D CB 1.567 42.330 40.800 -0.063 0.000 1.521 39 D HN -0.055 nan 8.370 nan 0.000 0.461 40 I N 3.710 124.440 120.570 0.267 0.000 2.306 40 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 40 I C 1.191 177.453 176.117 0.242 0.000 1.036 40 I CA -0.558 60.836 61.300 0.156 0.000 1.221 40 I CB 1.677 39.673 38.000 -0.006 0.000 1.385 40 I HN 0.278 nan 8.210 nan 0.000 0.472 41 V N 5.031 125.040 119.914 0.158 0.000 2.725 41 V HA 0.063 4.183 4.120 -0.000 0.000 0.247 41 V C 0.738 176.964 176.094 0.220 0.000 1.058 41 V CA 1.030 63.433 62.300 0.171 0.000 1.080 41 V CB -0.381 31.500 31.823 0.096 0.000 0.713 41 V HN 0.666 nan 8.190 nan 0.000 0.465 42 K N -0.103 120.391 120.400 0.157 0.000 2.587 42 K HA 0.597 4.917 4.320 -0.000 0.000 0.256 42 K C -1.594 175.005 176.600 -0.002 0.000 0.974 42 K CA -0.164 56.205 56.287 0.136 0.000 0.855 42 K CB 1.943 34.495 32.500 0.086 0.000 1.292 42 K HN 0.153 nan 8.250 nan 0.000 0.444 43 A N 2.971 125.792 122.820 0.002 0.000 2.303 43 A HA 0.417 4.737 4.320 -0.000 0.000 0.320 43 A C -1.280 176.317 177.584 0.021 0.000 1.192 43 A CA -0.531 51.468 52.037 -0.063 0.000 0.821 43 A CB 1.176 20.107 19.000 -0.115 0.000 1.188 43 A HN 0.634 nan 8.150 nan 0.000 0.492 44 D N 2.283 122.674 120.400 -0.015 0.000 2.453 44 D HA 0.268 4.908 4.640 -0.000 0.000 0.238 44 D C 1.084 177.377 176.300 -0.012 0.000 1.088 44 D CA 0.182 54.183 54.000 0.001 0.000 0.854 44 D CB 1.373 42.168 40.800 -0.009 0.000 1.076 44 D HN 0.390 nan 8.370 nan 0.000 0.533 45 S N 1.546 117.249 115.700 0.005 0.000 2.522 45 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 45 S C 1.744 176.340 174.600 -0.008 0.000 0.986 45 S CA 0.802 58.999 58.200 -0.004 0.000 0.929 45 S CB -0.140 63.064 63.200 0.007 0.000 0.769 45 S HN 0.369 nan 8.310 nan 0.000 0.529 46 S N 1.826 117.524 115.700 -0.004 0.000 2.446 46 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 46 S C 1.738 176.331 174.600 -0.012 0.000 1.016 46 S CA 0.965 59.162 58.200 -0.005 0.000 0.943 46 S CB -0.827 62.373 63.200 0.000 0.000 0.786 46 S HN 0.741 nan 8.310 nan 0.000 0.508 47 T N -2.444 112.099 114.554 -0.018 0.000 2.975 47 T HA 0.301 4.651 4.350 -0.000 0.000 0.257 47 T C 0.162 174.838 174.700 -0.040 0.000 1.003 47 T CA -0.088 61.997 62.100 -0.025 0.000 0.932 47 T CB -0.344 68.510 68.868 -0.024 0.000 1.087 47 T HN 0.245 nan 8.240 nan 0.000 0.512 48 N N 2.175 120.845 118.700 -0.048 0.000 2.746 48 N HA -0.119 4.620 4.740 -0.000 0.000 0.250 48 N C -1.094 174.343 175.510 -0.121 0.000 1.055 48 N CA 0.719 53.724 53.050 -0.074 0.000 0.699 48 N CB -1.353 37.098 38.487 -0.061 0.000 0.919 48 N HN 0.757 nan 8.380 nan 0.000 0.548 49 E N -0.485 119.639 120.200 -0.127 0.000 2.210 49 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 49 E C -0.487 175.983 176.600 -0.216 0.000 0.883 49 E CA -0.822 55.469 56.400 -0.182 0.000 0.761 49 E CB 2.345 31.985 29.700 -0.100 0.000 1.156 49 E HN -0.049 nan 8.360 nan 0.000 0.412 50 V N 2.545 122.225 119.914 -0.391 0.000 2.715 50 V HA 0.286 4.406 4.120 -0.000 0.000 0.310 50 V C -0.897 175.109 176.094 -0.148 0.000 1.054 50 V CA -0.842 61.265 62.300 -0.321 0.000 0.928 50 V CB 2.084 33.635 31.823 -0.453 0.000 1.007 50 V HN 0.635 nan 8.190 nan 0.000 0.437 51 D N 4.222 124.607 120.400 -0.024 0.000 2.344 51 D HA 0.588 5.228 4.640 -0.000 0.000 0.239 51 D C -0.639 175.737 176.300 0.127 0.000 1.064 51 D CA -0.047 54.008 54.000 0.091 0.000 0.829 51 D CB 1.642 42.481 40.800 0.065 0.000 1.129 51 D HN 0.271 nan 8.370 nan 0.000 0.506 52 L N 1.223 122.580 121.223 0.224 0.000 2.334 52 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 52 L C -0.216 176.817 176.870 0.271 0.000 1.014 52 L CA -1.263 53.715 54.840 0.229 0.000 0.815 52 L CB 1.839 44.035 42.059 0.229 0.000 1.268 52 L HN -0.036 nan 8.230 nan 0.000 0.428 53 V N 2.941 122.977 119.914 0.203 0.000 2.472 53 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 53 V C -0.708 175.517 176.094 0.217 0.000 1.037 53 V CA -0.409 61.968 62.300 0.128 0.000 0.908 53 V CB 1.188 33.033 31.823 0.038 0.000 0.985 53 V HN 0.751 nan 8.190 nan 0.000 0.454 54 Y N 3.487 123.808 120.300 0.034 0.000 2.741 54 Y HA 0.747 5.297 4.550 -0.000 0.000 0.339 54 Y C -1.586 174.341 175.900 0.046 0.000 1.226 54 Y CA -2.037 56.045 58.100 -0.030 0.000 1.072 54 Y CB 1.115 39.571 38.460 -0.006 0.000 1.331 54 Y HN 0.587 nan 8.280 nan 0.000 0.453 55 Y N -0.850 119.510 120.300 0.101 0.000 2.570 55 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 55 Y C -0.873 175.070 175.900 0.071 0.000 1.014 55 Y CA -1.512 56.560 58.100 -0.048 0.000 1.063 55 Y CB 2.181 40.570 38.460 -0.118 0.000 1.272 55 Y HN 0.765 nan 8.280 nan 0.000 0.477 56 E N 1.795 122.039 120.200 0.073 0.000 2.207 56 E HA 0.150 4.500 4.350 -0.000 0.000 0.250 56 E C -1.324 175.151 176.600 -0.208 0.000 0.890 56 E CA -0.684 55.593 56.400 -0.204 0.000 0.749 56 E CB 1.111 30.714 29.700 -0.162 0.000 1.193 56 E HN 0.731 nan 8.360 nan 0.000 0.423 57 Q N 3.299 122.977 119.800 -0.203 0.000 2.293 57 Q HA 0.102 4.442 4.340 -0.000 0.000 0.263 57 Q C -0.879 175.059 176.000 -0.104 0.000 1.002 57 Q CA 0.286 56.020 55.803 -0.116 0.000 0.910 57 Q CB 0.879 29.577 28.738 -0.067 0.000 1.185 57 Q HN 0.559 nan 8.270 nan 0.000 0.401 58 Q N 3.287 123.096 119.800 0.016 0.000 2.340 58 Q HA 0.575 4.915 4.340 -0.000 0.000 0.268 58 Q C -1.099 175.044 176.000 0.240 0.000 1.031 58 Q CA -0.590 55.327 55.803 0.190 0.000 0.804 58 Q CB 2.552 31.528 28.738 0.396 0.000 1.286 58 Q HN 0.375 nan 8.270 nan 0.000 0.448 59 R N 1.899 122.569 120.500 0.283 0.000 2.564 59 R HA 0.613 4.953 4.340 -0.000 0.000 0.284 59 R C -1.983 174.516 176.300 0.333 0.000 1.031 59 R CA -0.414 55.765 56.100 0.132 0.000 0.904 59 R CB 1.409 31.725 30.300 0.027 0.000 1.199 59 R HN 0.740 nan 8.270 nan 0.000 0.443 60 W N 1.413 122.732 121.300 0.032 0.000 3.005 60 W HA 0.582 5.242 4.660 -0.000 0.000 0.343 60 W C -1.961 174.554 176.519 -0.008 0.000 1.243 60 W CA -1.005 56.358 57.345 0.030 0.000 1.186 60 W CB 1.045 30.557 29.460 0.087 0.000 1.453 60 W HN 0.302 nan 8.180 nan 0.000 0.575 61 K N 1.766 122.275 120.400 0.182 0.000 2.443 61 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 61 K C -1.741 174.895 176.600 0.060 0.000 0.933 61 K CA -0.725 55.572 56.287 0.017 0.000 0.792 61 K CB 1.677 34.165 32.500 -0.020 0.000 1.185 61 K HN 0.669 nan 8.250 nan 0.000 0.425 62 L N 3.989 125.202 121.223 -0.017 0.000 2.376 62 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 62 L C 0.657 177.486 176.870 -0.067 0.000 0.987 62 L CA -0.854 53.932 54.840 -0.090 0.000 0.828 62 L CB 1.679 43.623 42.059 -0.193 0.000 1.249 62 L HN 0.666 nan 8.230 nan 0.000 0.409 63 N N 0.593 119.263 118.700 -0.049 0.000 2.289 63 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 63 N C 1.513 177.029 175.510 0.011 0.000 1.016 63 N CA 1.370 54.410 53.050 -0.018 0.000 0.872 63 N CB 0.094 38.580 38.487 -0.001 0.000 0.973 63 N HN 0.633 nan 8.380 nan 0.000 0.433 64 S N -0.377 115.327 115.700 0.006 0.000 2.660 64 S HA 0.120 4.590 4.470 -0.000 0.000 0.223 64 S C 1.194 175.852 174.600 0.096 0.000 0.963 64 S CA 0.155 58.388 58.200 0.056 0.000 0.932 64 S CB -0.175 63.065 63.200 0.068 0.000 0.775 64 S HN 0.227 nan 8.310 nan 0.000 0.531 65 L N 0.384 121.663 121.223 0.093 0.000 3.066 65 L HA 0.453 4.793 4.340 -0.000 0.000 0.265 65 L C 0.031 177.041 176.870 0.234 0.000 1.232 65 L CA -0.049 54.908 54.840 0.194 0.000 1.031 65 L CB 0.102 42.263 42.059 0.171 0.000 1.379 65 L HN 0.283 nan 8.230 nan 0.000 0.563 66 M N 0.723 120.409 119.600 0.143 0.000 2.233 66 M HA 0.321 4.801 4.480 -0.000 0.000 0.355 66 M C -1.030 175.417 176.300 0.245 0.000 1.191 66 M CA -0.302 55.034 55.300 0.059 0.000 1.101 66 M CB 1.231 33.828 32.600 -0.006 0.000 1.592 66 M HN 0.155 nan 8.290 nan 0.000 0.461 67 W N 1.895 123.265 121.300 0.116 0.000 3.107 67 W HA 0.588 5.248 4.660 -0.000 0.000 0.331 67 W C -1.735 174.889 176.519 0.176 0.000 1.204 67 W CA -1.089 56.351 57.345 0.157 0.000 1.184 67 W CB 0.501 30.040 29.460 0.131 0.000 1.421 67 W HN 0.442 nan 8.180 nan 0.000 0.544 68 D N 2.789 123.401 120.400 0.354 0.000 2.295 68 D HA 0.357 4.997 4.640 -0.000 0.000 0.248 68 D C -1.482 175.039 176.300 0.369 0.000 1.154 68 D CA -2.298 51.816 54.000 0.189 0.000 0.857 68 D CB 2.021 42.886 40.800 0.109 0.000 1.117 68 D HN 0.053 nan 8.370 nan 0.000 0.468 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 0.755 178.163 177.300 0.182 0.000 1.148 69 P CA 0.859 64.131 63.100 0.288 0.000 0.828 69 P CB 0.227 31.934 31.700 0.011 0.000 0.783 70 N N -0.367 118.377 118.700 0.074 0.000 2.289 70 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 70 N C 1.400 176.885 175.510 -0.042 0.000 1.016 70 N CA 1.041 54.098 53.050 0.012 0.000 0.872 70 N CB -0.563 37.917 38.487 -0.011 0.000 0.973 70 N HN 0.367 nan 8.380 nan 0.000 0.433 71 E N -0.986 119.169 120.200 -0.075 0.000 2.418 71 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 71 E C -0.202 176.038 176.600 -0.600 0.000 1.026 71 E CA 0.574 56.769 56.400 -0.343 0.000 0.862 71 E CB 0.106 29.545 29.700 -0.435 0.000 0.799 71 E HN 0.430 nan 8.360 nan 0.000 0.518 72 Y N -0.649 119.651 120.300 0.000 0.000 2.614 72 Y HA 0.298 4.848 4.550 0.000 0.000 0.296 72 Y C 0.815 176.690 175.900 -0.042 0.000 0.942 72 Y CA -0.390 57.674 58.100 -0.060 0.000 1.111 72 Y CB 1.098 39.476 38.460 -0.136 0.000 1.182 72 Y HN 0.002 nan 8.280 nan 0.000 0.624 73 G N 1.212 110.047 108.800 0.058 0.000 2.258 73 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.274 73 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.274 73 G C 0.431 175.373 174.900 0.070 0.000 1.021 73 G CA 0.773 45.899 45.100 0.043 0.000 0.798 73 G HN 0.768 nan 8.290 nan 0.000 0.507 74 N N -1.864 116.894 118.700 0.096 0.000 2.758 74 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 74 N C 0.311 175.897 175.510 0.126 0.000 1.076 74 N CA 0.791 53.897 53.050 0.093 0.000 0.696 74 N CB -0.786 37.728 38.487 0.045 0.000 0.979 74 N HN 0.711 nan 8.380 nan 0.000 0.550 75 I N 0.385 121.071 120.570 0.194 0.000 2.441 75 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 75 I C 1.880 178.247 176.117 0.416 0.000 1.049 75 I CA 0.127 61.561 61.300 0.223 0.000 1.381 75 I CB 1.051 39.112 38.000 0.101 0.000 1.409 75 I HN 0.250 nan 8.210 nan 0.000 0.523 76 T N -0.016 114.743 114.554 0.342 0.000 3.023 76 T HA 0.162 4.512 4.350 -0.000 0.000 0.249 76 T C -0.030 174.988 174.700 0.530 0.000 1.050 76 T CA -0.016 62.306 62.100 0.368 0.000 1.088 76 T CB -0.019 68.975 68.868 0.209 0.000 0.946 76 T HN 0.699 nan 8.240 nan 0.000 0.480 77 D N 0.649 121.344 120.400 0.493 0.000 2.653 77 D HA 0.490 5.130 4.640 -0.000 0.000 0.258 77 D C -0.987 175.548 176.300 0.393 0.000 1.252 77 D CA -1.234 53.037 54.000 0.451 0.000 0.777 77 D CB 0.611 41.524 40.800 0.188 0.000 1.339 77 D HN 0.374 nan 8.370 nan 0.000 0.422 78 F N -2.168 117.849 119.950 0.112 0.000 2.662 78 F HA 0.847 5.374 4.527 -0.000 0.000 0.312 78 F C -0.787 175.032 175.800 0.031 0.000 1.113 78 F CA -1.311 56.699 58.000 0.017 0.000 0.951 78 F CB 1.344 40.290 39.000 -0.091 0.000 1.344 78 F HN 0.140 nan 8.300 nan 0.000 0.462 79 R N 0.537 121.102 120.500 0.108 0.000 2.486 79 R HA 0.757 5.097 4.340 -0.000 0.000 0.286 79 R C -0.859 175.534 176.300 0.154 0.000 0.999 79 R CA -0.569 55.545 56.100 0.024 0.000 0.993 79 R CB 1.714 32.044 30.300 0.050 0.000 1.084 79 R HN 0.892 nan 8.270 nan 0.000 0.487 80 T N -0.110 114.486 114.554 0.071 0.000 3.012 80 T HA 0.226 4.576 4.350 -0.000 0.000 0.330 80 T C -0.954 173.768 174.700 0.036 0.000 1.321 80 T CA -0.576 61.618 62.100 0.157 0.000 1.067 80 T CB 1.087 70.171 68.868 0.360 0.000 1.235 80 T HN 0.510 nan 8.240 nan 0.000 0.479 81 S N 2.587 118.302 115.700 0.025 0.000 2.593 81 S HA 0.247 4.717 4.470 -0.000 0.000 0.300 81 S C 1.757 176.293 174.600 -0.106 0.000 1.267 81 S CA 0.371 58.551 58.200 -0.033 0.000 1.065 81 S CB 0.004 63.184 63.200 -0.032 0.000 0.807 81 S HN 0.985 nan 8.310 nan 0.000 0.499 82 A N 4.983 127.702 122.820 -0.168 0.000 2.076 82 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 82 A C 2.290 179.738 177.584 -0.227 0.000 1.160 82 A CA 1.722 53.567 52.037 -0.320 0.000 0.653 82 A CB -1.046 17.586 19.000 -0.613 0.000 0.801 82 A HN 1.268 nan 8.150 nan 0.000 0.455 83 A N -0.381 122.345 122.820 -0.158 0.000 2.119 83 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 83 A C 1.416 178.903 177.584 -0.161 0.000 1.153 83 A CA 1.406 53.365 52.037 -0.130 0.000 0.692 83 A CB -0.281 18.666 19.000 -0.088 0.000 0.799 83 A HN 0.427 nan 8.150 nan 0.000 0.458 84 D N -0.238 120.021 120.400 -0.235 0.000 2.347 84 D HA 0.127 4.767 4.640 -0.000 0.000 0.213 84 D C 0.890 176.879 176.300 -0.517 0.000 0.985 84 D CA 0.693 54.413 54.000 -0.466 0.000 0.879 84 D CB 0.052 40.466 40.800 -0.643 0.000 0.919 84 D HN 0.737 nan 8.370 nan 0.000 0.526 85 I N -4.630 115.812 120.570 -0.214 0.000 3.239 85 I HA 0.527 4.697 4.170 -0.000 0.000 0.314 85 I C -0.868 175.330 176.117 0.135 0.000 1.126 85 I CA -1.473 59.832 61.300 0.009 0.000 0.973 85 I CB 1.784 39.858 38.000 0.123 0.000 1.252 85 I HN -0.243 nan 8.210 nan 0.000 0.463 86 W N 3.016 124.382 121.300 0.110 0.000 2.261 86 W HA 0.590 5.250 4.660 0.000 0.000 0.323 86 W C -0.582 175.988 176.519 0.085 0.000 1.243 86 W CA 0.407 57.826 57.345 0.123 0.000 1.210 86 W CB 1.171 30.800 29.460 0.281 0.000 1.149 86 W HN 0.751 nan 8.180 nan 0.000 0.562 87 T N 4.437 118.502 114.554 -0.815 0.000 2.900 87 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 87 T C -2.660 171.068 174.700 -1.620 0.000 1.044 87 T CA -2.119 59.434 62.100 -0.912 0.000 0.995 87 T CB 1.610 70.214 68.868 -0.439 0.000 1.072 87 T HN 0.289 nan 8.240 nan 0.000 0.473 88 P HA 0.238 nan 4.420 nan 0.000 0.275 88 P C -0.406 176.692 177.300 -0.336 0.000 1.228 88 P CA -0.221 62.406 63.100 -0.788 0.000 0.786 88 P CB 0.560 32.003 31.700 -0.428 0.000 0.927 89 D N 2.106 122.446 120.400 -0.100 0.000 3.134 89 D HA 0.058 4.698 4.640 -0.000 0.000 0.248 89 D C 0.114 176.510 176.300 0.159 0.000 1.273 89 D CA -0.363 53.664 54.000 0.045 0.000 0.904 89 D CB -0.490 40.391 40.800 0.135 0.000 1.089 89 D HN 0.067 nan 8.370 nan 0.000 0.478 90 I N 1.711 122.369 120.570 0.147 0.000 2.578 90 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 90 I C 0.515 176.810 176.117 0.298 0.000 1.126 90 I CA 0.320 61.770 61.300 0.249 0.000 1.380 90 I CB -0.285 37.845 38.000 0.217 0.000 1.408 90 I HN 0.004 nan 8.210 nan 0.000 0.532 91 T N 5.499 120.269 114.554 0.360 0.000 2.885 91 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 91 T C 0.204 175.109 174.700 0.342 0.000 1.019 91 T CA -0.616 61.643 62.100 0.265 0.000 1.010 91 T CB 2.013 70.934 68.868 0.088 0.000 1.022 91 T HN 0.657 nan 8.240 nan 0.000 0.466 92 A N 1.326 124.238 122.820 0.155 0.000 2.363 92 A HA 0.466 4.786 4.320 -0.000 0.000 0.270 92 A C 0.017 177.625 177.584 0.039 0.000 1.121 92 A CA -0.244 51.706 52.037 -0.144 0.000 0.800 92 A CB -0.040 18.780 19.000 -0.299 0.000 1.052 92 A HN 0.924 nan 8.150 nan 0.000 0.493 93 Y N 1.341 121.523 120.300 -0.196 0.000 2.523 93 Y HA 0.040 4.590 4.550 -0.000 0.000 0.279 93 Y C 1.665 177.540 175.900 -0.042 0.000 1.139 93 Y CA 0.959 59.042 58.100 -0.028 0.000 1.296 93 Y CB 0.291 38.767 38.460 0.027 0.000 1.045 93 Y HN 0.681 nan 8.280 nan 0.000 0.538 94 S N -1.579 114.155 115.700 0.055 0.000 2.794 94 S HA 0.240 4.710 4.470 -0.000 0.000 0.244 94 S C 0.057 174.700 174.600 0.071 0.000 1.045 94 S CA -0.581 57.657 58.200 0.064 0.000 1.114 94 S CB -0.589 62.673 63.200 0.103 0.000 1.085 94 S HN 0.131 nan 8.310 nan 0.000 0.488 95 S N 1.275 116.984 115.700 0.016 0.000 2.585 95 S HA 0.393 4.862 4.470 -0.000 0.000 0.273 95 S C 1.017 175.629 174.600 0.020 0.000 1.339 95 S CA 0.251 58.477 58.200 0.043 0.000 1.028 95 S CB 0.937 64.137 63.200 0.001 0.000 0.906 95 S HN 0.612 nan 8.310 nan 0.000 0.528 96 T N -1.086 113.487 114.554 0.032 0.000 3.010 96 T HA 0.383 4.733 4.350 -0.000 0.000 0.257 96 T C 0.440 175.137 174.700 -0.005 0.000 1.020 96 T CA -0.481 61.621 62.100 0.004 0.000 0.938 96 T CB -0.166 68.702 68.868 -0.000 0.000 1.049 96 T HN 0.674 nan 8.240 nan 0.000 0.522 97 R N 0.802 121.304 120.500 0.004 0.000 2.739 97 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 97 R C -3.195 173.101 176.300 -0.007 0.000 1.010 97 R CA -2.054 54.045 56.100 -0.003 0.000 0.897 97 R CB 1.040 31.346 30.300 0.010 0.000 1.236 97 R HN 0.027 nan 8.270 nan 0.000 0.466 98 P HA 0.026 nan 4.420 nan 0.000 0.265 98 P C -0.356 176.946 177.300 0.004 0.000 1.193 98 P CA -0.230 62.857 63.100 -0.022 0.000 0.765 98 P CB 0.483 32.167 31.700 -0.027 0.000 0.823 99 V N 4.032 123.954 119.914 0.013 0.000 2.872 99 V HA -0.051 4.069 4.120 -0.000 0.000 0.307 99 V C 0.688 176.791 176.094 0.015 0.000 1.072 99 V CA 0.576 62.899 62.300 0.038 0.000 1.148 99 V CB 0.119 31.980 31.823 0.064 0.000 0.954 99 V HN 0.527 nan 8.190 nan 0.000 0.490 100 Q N 2.421 122.228 119.800 0.010 0.000 2.316 100 Q HA 0.518 4.858 4.340 -0.000 0.000 0.264 100 Q C -1.174 174.809 176.000 -0.028 0.000 0.987 100 Q CA -0.629 55.170 55.803 -0.007 0.000 0.852 100 Q CB 2.292 31.028 28.738 -0.003 0.000 1.287 100 Q HN 0.607 nan 8.270 nan 0.000 0.448 101 V N 4.696 124.594 119.914 -0.026 0.000 2.432 101 V HA 0.168 4.288 4.120 -0.000 0.000 0.275 101 V C 0.673 176.740 176.094 -0.044 0.000 1.043 101 V CA -0.098 62.178 62.300 -0.040 0.000 0.925 101 V CB 0.964 32.778 31.823 -0.015 0.000 0.985 101 V HN 0.799 nan 8.190 nan 0.000 0.466 102 L N 3.437 124.620 121.223 -0.066 0.000 2.664 102 L HA 0.253 4.593 4.340 -0.000 0.000 0.233 102 L C 0.860 177.692 176.870 -0.063 0.000 1.113 102 L CA 0.231 55.035 54.840 -0.060 0.000 0.896 102 L CB 0.454 42.474 42.059 -0.066 0.000 1.163 102 L HN 0.790 nan 8.230 nan 0.000 0.497 103 S N -1.439 114.218 115.700 -0.071 0.000 2.634 103 S HA 0.700 5.170 4.470 -0.000 0.000 0.296 103 S C -2.793 171.788 174.600 -0.031 0.000 1.104 103 S CA -1.441 56.715 58.200 -0.073 0.000 0.920 103 S CB 1.673 64.795 63.200 -0.129 0.000 1.111 103 S HN -0.235 nan 8.310 nan 0.000 0.493 104 P HA 0.184 nan 4.420 nan 0.000 0.267 104 P C -0.719 176.638 177.300 0.094 0.000 1.200 104 P CA -0.090 63.025 63.100 0.024 0.000 0.772 104 P CB 0.222 31.930 31.700 0.014 0.000 0.855 105 Q N 2.563 122.440 119.800 0.129 0.000 3.150 105 Q HA 0.319 4.659 4.340 -0.000 0.000 0.297 105 Q C -0.192 175.902 176.000 0.156 0.000 1.382 105 Q CA 0.243 56.193 55.803 0.245 0.000 1.059 105 Q CB -0.263 28.559 28.738 0.140 0.000 1.559 105 Q HN 0.484 nan 8.270 nan 0.000 0.548 106 I N 0.310 121.015 120.570 0.224 0.000 2.545 106 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 106 I C -0.384 175.826 176.117 0.155 0.000 1.040 106 I CA -1.047 60.313 61.300 0.102 0.000 1.068 106 I CB 2.095 40.133 38.000 0.063 0.000 1.251 106 I HN 0.189 nan 8.210 nan 0.000 0.424 107 A N 5.375 128.202 122.820 0.011 0.000 2.354 107 A HA 0.864 5.184 4.320 -0.000 0.000 0.321 107 A C -0.968 176.553 177.584 -0.105 0.000 1.125 107 A CA -0.593 51.439 52.037 -0.009 0.000 0.799 107 A CB 1.736 20.647 19.000 -0.149 0.000 1.293 107 A HN 0.406 nan 8.150 nan 0.000 0.452 108 V N 1.519 121.348 119.914 -0.142 0.000 2.370 108 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 108 V C -0.375 175.535 176.094 -0.308 0.000 1.023 108 V CA -0.403 61.772 62.300 -0.208 0.000 0.857 108 V CB 1.251 32.997 31.823 -0.128 0.000 0.985 108 V HN 0.606 nan 8.190 nan 0.000 0.443 109 V N 4.345 123.965 119.914 -0.490 0.000 2.435 109 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 109 V C 0.350 176.358 176.094 -0.145 0.000 1.030 109 V CA -0.211 61.837 62.300 -0.420 0.000 0.881 109 V CB 2.016 33.462 31.823 -0.627 0.000 0.983 109 V HN 0.929 nan 8.190 nan 0.000 0.445 110 T N 2.718 117.214 114.554 -0.096 0.000 2.888 110 T HA 0.291 4.641 4.350 -0.000 0.000 0.284 110 T C 1.088 175.495 174.700 -0.489 0.000 1.017 110 T CA -0.131 61.901 62.100 -0.113 0.000 1.022 110 T CB 1.097 69.840 68.868 -0.208 0.000 1.013 110 T HN 1.002 nan 8.240 nan 0.000 0.465 111 H N 1.207 119.742 119.070 -0.892 0.000 2.496 111 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 111 H C 1.407 176.133 175.328 -1.002 0.000 1.107 111 H CA 2.023 56.897 56.048 -1.957 0.000 1.263 111 H CB -0.144 28.723 29.762 -1.493 0.000 1.369 111 H HN 0.562 nan 8.280 nan 0.000 0.541 112 D N -0.448 119.359 120.400 -0.989 0.000 2.363 112 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 112 D C 1.795 177.895 176.300 -0.333 0.000 1.020 112 D CA 0.657 54.315 54.000 -0.569 0.000 0.892 112 D CB -0.459 40.028 40.800 -0.522 0.000 0.900 112 D HN 0.678 nan 8.370 nan 0.000 0.531 113 G N 0.033 108.646 108.800 -0.310 0.000 2.175 113 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 113 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 113 G C 0.309 175.103 174.900 -0.177 0.000 0.982 113 G CA 0.340 45.349 45.100 -0.152 0.000 0.641 113 G HN 0.857 nan 8.290 nan 0.000 0.527 114 S N -0.536 115.018 115.700 -0.242 0.000 2.565 114 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 114 S C 0.025 174.409 174.600 -0.360 0.000 1.309 114 S CA -0.087 57.949 58.200 -0.273 0.000 1.043 114 S CB 2.602 65.662 63.200 -0.234 0.000 0.939 114 S HN 1.115 nan 8.310 nan 0.000 0.504 115 V N 3.876 123.447 119.914 -0.571 0.000 2.823 115 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 115 V C -0.328 175.358 176.094 -0.681 0.000 1.072 115 V CA -0.809 61.045 62.300 -0.743 0.000 0.937 115 V CB 1.874 32.920 31.823 -1.296 0.000 1.013 115 V HN 1.040 nan 8.190 nan 0.000 0.430 116 M N 4.615 123.950 119.600 -0.442 0.000 2.267 116 M HA 0.649 5.129 4.480 -0.000 0.000 0.289 116 M C -2.454 173.816 176.300 -0.049 0.000 1.043 116 M CA -0.476 54.682 55.300 -0.235 0.000 0.928 116 M CB 1.814 34.327 32.600 -0.145 0.000 1.613 116 M HN 0.671 nan 8.290 nan 0.000 0.450 117 F N 6.774 126.641 119.950 -0.138 0.000 2.539 117 F HA 0.617 5.144 4.527 -0.000 0.000 0.318 117 F C -1.607 174.192 175.800 -0.003 0.000 1.135 117 F CA -1.087 56.895 58.000 -0.031 0.000 0.915 117 F CB 1.319 40.386 39.000 0.111 0.000 1.176 117 F HN 0.497 nan 8.300 nan 0.000 0.440 118 I N 8.170 128.506 120.570 -0.390 0.000 2.833 118 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 118 I C -2.497 173.327 176.117 -0.489 0.000 1.287 118 I CA -1.562 59.519 61.300 -0.364 0.000 1.046 118 I CB 0.860 38.739 38.000 -0.201 0.000 1.612 118 I HN 0.297 nan 8.210 nan 0.000 0.585 119 P HA 0.228 nan 4.420 nan 0.000 0.276 119 P C -0.232 176.907 177.300 -0.269 0.000 1.235 119 P CA -0.022 62.772 63.100 -0.511 0.000 0.772 119 P CB 1.544 32.906 31.700 -0.563 0.000 0.871 120 A N 4.474 127.169 122.820 -0.207 0.000 2.327 120 A HA 0.504 4.824 4.320 -0.000 0.000 0.283 120 A C -0.017 177.435 177.584 -0.221 0.000 1.127 120 A CA -0.225 51.725 52.037 -0.146 0.000 0.810 120 A CB 0.414 19.365 19.000 -0.082 0.000 1.066 120 A HN 0.620 nan 8.150 nan 0.000 0.492 121 Q N 0.941 120.521 119.800 -0.366 0.000 2.435 121 Q HA 0.459 4.799 4.340 -0.000 0.000 0.282 121 Q C -1.057 174.777 176.000 -0.277 0.000 1.020 121 Q CA -0.866 54.747 55.803 -0.316 0.000 0.820 121 Q CB 2.312 30.855 28.738 -0.324 0.000 1.436 121 Q HN 0.745 nan 8.270 nan 0.000 0.395 122 R N 1.571 122.017 120.500 -0.090 0.000 2.346 122 R HA 0.584 4.924 4.340 -0.000 0.000 0.311 122 R C -1.592 174.767 176.300 0.097 0.000 0.983 122 R CA -0.650 55.461 56.100 0.018 0.000 0.880 122 R CB 0.951 31.265 30.300 0.023 0.000 1.100 122 R HN 0.611 nan 8.270 nan 0.000 0.453 123 L N 2.577 123.927 121.223 0.211 0.000 2.381 123 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 123 L C -1.201 175.824 176.870 0.257 0.000 0.988 123 L CA -0.013 54.981 54.840 0.256 0.000 0.824 123 L CB 2.330 44.623 42.059 0.390 0.000 1.263 123 L HN 0.478 nan 8.230 nan 0.000 0.410 124 S N 5.342 121.156 115.700 0.190 0.000 2.457 124 S HA 0.782 5.252 4.470 -0.000 0.000 0.289 124 S C -0.737 174.000 174.600 0.228 0.000 1.163 124 S CA -0.292 58.006 58.200 0.162 0.000 1.078 124 S CB 0.319 63.560 63.200 0.069 0.000 0.987 124 S HN 0.542 nan 8.310 nan 0.000 0.482 125 F N 0.248 120.187 119.950 -0.019 0.000 2.715 125 F HA 0.642 5.169 4.527 0.000 0.000 0.318 125 F C -1.080 174.699 175.800 -0.034 0.000 1.141 125 F CA -1.593 56.384 58.000 -0.038 0.000 0.950 125 F CB 1.029 39.990 39.000 -0.066 0.000 1.374 125 F HN 0.268 nan 8.300 nan 0.000 0.477 126 M N 3.151 122.706 119.600 -0.075 0.000 2.266 126 M HA 0.345 4.825 4.480 -0.000 0.000 0.340 126 M C -1.006 175.125 176.300 -0.281 0.000 1.486 126 M CA -0.070 55.141 55.300 -0.148 0.000 1.209 126 M CB 0.377 32.979 32.600 0.003 0.000 1.714 126 M HN 0.659 nan 8.290 nan 0.000 0.459 127 c N 3.821 122.202 118.600 -0.365 0.000 2.607 127 c HA 0.374 4.944 4.570 -0.000 0.000 0.350 127 c C -0.994 173.008 174.090 -0.146 0.000 1.101 127 c CA -0.842 55.311 56.329 -0.293 0.000 1.282 127 c CB 1.415 43.601 42.510 -0.539 0.000 1.825 127 c HN 0.818 nan 8.230 nan 0.000 0.460 128 D N 6.560 126.918 120.400 -0.070 0.000 2.347 128 D HA 0.375 5.015 4.640 -0.000 0.000 0.235 128 D C -1.570 174.704 176.300 -0.044 0.000 1.149 128 D CA -1.717 52.253 54.000 -0.050 0.000 0.850 128 D CB 1.557 42.336 40.800 -0.036 0.000 1.061 128 D HN 0.505 nan 8.370 nan 0.000 0.487 129 P HA 0.095 nan 4.420 nan 0.000 0.254 129 P C -0.248 176.990 177.300 -0.103 0.000 1.494 129 P CA -0.288 62.770 63.100 -0.070 0.000 0.961 129 P CB -0.136 31.561 31.700 -0.004 0.000 1.493 130 T N 0.592 115.099 114.554 -0.077 0.000 2.928 130 T HA 0.333 4.683 4.350 -0.000 0.000 0.305 130 T C 1.449 176.091 174.700 -0.096 0.000 1.035 130 T CA 1.314 63.374 62.100 -0.067 0.000 1.145 130 T CB -0.012 68.828 68.868 -0.047 0.000 0.963 130 T HN 0.360 nan 8.240 nan 0.000 0.545 131 G N 1.765 110.517 108.800 -0.080 0.000 2.143 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 131 G C 0.930 175.753 174.900 -0.129 0.000 0.981 131 G CA 0.165 45.212 45.100 -0.089 0.000 0.665 131 G HN 0.697 nan 8.290 nan 0.000 0.528 132 V N 1.276 121.102 119.914 -0.147 0.000 2.871 132 V HA 0.066 4.186 4.120 -0.000 0.000 0.256 132 V C 1.918 177.989 176.094 -0.038 0.000 1.082 132 V CA 2.361 64.559 62.300 -0.171 0.000 1.105 132 V CB -0.019 31.711 31.823 -0.156 0.000 0.713 132 V HN 0.627 nan 8.190 nan 0.000 0.473 133 D N -0.135 120.254 120.400 -0.018 0.000 2.460 133 D HA 0.107 4.747 4.640 -0.000 0.000 0.229 133 D C 0.576 176.868 176.300 -0.014 0.000 1.170 133 D CA 0.568 54.568 54.000 0.001 0.000 0.827 133 D CB 0.059 40.865 40.800 0.010 0.000 0.973 133 D HN 0.551 nan 8.370 nan 0.000 0.496 134 S N -0.727 114.955 115.700 -0.029 0.000 2.751 134 S HA 0.372 4.842 4.470 -0.000 0.000 0.310 134 S C 0.884 175.467 174.600 -0.028 0.000 1.128 134 S CA -0.515 57.668 58.200 -0.028 0.000 0.931 134 S CB 2.096 65.274 63.200 -0.037 0.000 1.177 134 S HN 0.074 nan 8.310 nan 0.000 0.530 135 E N 0.078 120.264 120.200 -0.024 0.000 2.318 135 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 135 E C 1.126 177.709 176.600 -0.028 0.000 0.998 135 E CA 0.681 57.069 56.400 -0.020 0.000 0.859 135 E CB -0.310 29.382 29.700 -0.014 0.000 0.812 135 E HN 0.672 nan 8.360 nan 0.000 0.492 136 E N 0.892 121.071 120.200 -0.035 0.000 2.150 136 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 136 E C 0.935 177.497 176.600 -0.064 0.000 0.985 136 E CA 0.966 57.341 56.400 -0.041 0.000 0.814 136 E CB -0.085 29.591 29.700 -0.039 0.000 0.752 136 E HN 0.446 nan 8.360 nan 0.000 0.466 137 G N -0.097 108.649 108.800 -0.089 0.000 2.760 137 G HA2 0.022 3.982 3.960 -0.000 0.000 0.246 137 G HA3 0.022 3.982 3.960 -0.000 0.000 0.246 137 G C -0.414 174.353 174.900 -0.222 0.000 1.359 137 G CA -0.652 44.352 45.100 -0.159 0.000 0.861 137 G HN 0.550 nan 8.290 nan 0.000 0.541 138 A N -0.758 121.811 122.820 -0.418 0.000 2.340 138 A HA 0.931 5.251 4.320 -0.000 0.000 0.331 138 A C 0.249 177.652 177.584 -0.300 0.000 1.140 138 A CA 0.529 52.324 52.037 -0.404 0.000 0.801 138 A CB 1.699 20.350 19.000 -0.582 0.000 1.234 138 A HN 1.546 nan 8.150 nan 0.000 0.469 139 T N 0.792 115.284 114.554 -0.104 0.000 2.829 139 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 139 T C -0.807 173.952 174.700 0.099 0.000 0.999 139 T CA -0.151 61.966 62.100 0.027 0.000 0.983 139 T CB 0.712 69.588 68.868 0.013 0.000 0.968 139 T HN 0.754 nan 8.240 nan 0.000 0.446 140 c N 2.083 120.802 118.600 0.199 0.000 3.090 140 c HA 0.989 5.559 4.570 -0.000 0.000 0.305 140 c C -0.495 173.718 174.090 0.205 0.000 1.292 140 c CA -0.585 55.877 56.329 0.221 0.000 1.482 140 c CB 1.450 44.143 42.510 0.306 0.000 1.897 140 c HN 1.083 nan 8.230 nan 0.000 0.469 141 A N 0.730 123.682 122.820 0.219 0.000 2.549 141 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 141 A C -1.622 175.987 177.584 0.042 0.000 1.061 141 A CA -0.468 51.620 52.037 0.084 0.000 0.690 141 A CB 1.672 20.693 19.000 0.036 0.000 1.287 141 A HN 1.623 nan 8.150 nan 0.000 0.402 142 V N 2.376 122.172 119.914 -0.196 0.000 2.817 142 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 142 V C -1.335 174.481 176.094 -0.463 0.000 1.151 142 V CA -0.647 61.417 62.300 -0.393 0.000 0.929 142 V CB 2.049 33.350 31.823 -0.870 0.000 1.030 142 V HN 1.139 nan 8.190 nan 0.000 0.427 143 K N 5.125 125.264 120.400 -0.435 0.000 2.207 143 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 143 K C -1.765 174.543 176.600 -0.488 0.000 0.941 143 K CA -0.499 55.574 56.287 -0.357 0.000 0.825 143 K CB 2.072 34.406 32.500 -0.277 0.000 1.119 143 K HN 0.448 nan 8.250 nan 0.000 0.430 144 F N 0.589 120.491 119.950 -0.081 0.000 2.493 144 F HA 0.609 5.136 4.527 -0.000 0.000 0.329 144 F C 0.511 176.372 175.800 0.102 0.000 1.126 144 F CA -0.421 57.639 58.000 0.101 0.000 0.937 144 F CB 2.641 41.785 39.000 0.239 0.000 1.146 144 F HN 0.891 nan 8.300 nan 0.000 0.442 145 G N 0.378 109.428 108.800 0.417 0.000 2.608 145 G HA2 0.413 4.373 3.960 -0.000 0.000 0.291 145 G HA3 0.413 4.373 3.960 -0.000 0.000 0.291 145 G C -1.534 173.672 174.900 0.509 0.000 1.425 145 G CA -0.928 44.407 45.100 0.391 0.000 0.787 145 G HN 0.579 nan 8.290 nan 0.000 0.484 146 S N -0.569 115.384 115.700 0.421 0.000 2.560 146 S HA 0.095 4.565 4.470 -0.000 0.000 0.284 146 S C 0.847 175.760 174.600 0.521 0.000 1.327 146 S CA -0.122 58.340 58.200 0.437 0.000 1.055 146 S CB 0.314 63.761 63.200 0.412 0.000 0.868 146 S HN 0.600 nan 8.310 nan 0.000 0.506 147 W N 4.530 125.952 121.300 0.203 0.000 2.576 147 W HA 0.056 4.716 4.660 0.000 0.000 0.275 147 W C 1.206 177.764 176.519 0.065 0.000 1.241 147 W CA 1.050 58.416 57.345 0.034 0.000 1.328 147 W CB 0.127 29.544 29.460 -0.072 0.000 1.092 147 W HN 0.718 nan 8.180 nan 0.000 0.586 148 V N -2.814 117.208 119.914 0.180 0.000 3.645 148 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 148 V C -0.558 175.507 176.094 -0.049 0.000 1.356 148 V CA -0.013 62.274 62.300 -0.022 0.000 1.051 148 V CB -0.849 30.892 31.823 -0.137 0.000 0.828 148 V HN -0.043 nan 8.190 nan 0.000 0.441 149 Y N 2.474 122.898 120.300 0.206 0.000 2.331 149 Y HA 0.699 5.249 4.550 -0.000 0.000 0.338 149 Y C 1.054 176.731 175.900 -0.371 0.000 0.992 149 Y CA -0.182 57.920 58.100 0.003 0.000 1.121 149 Y CB 1.707 40.202 38.460 0.058 0.000 1.184 149 Y HN 0.288 nan 8.280 nan 0.000 0.469 150 S N 0.906 116.245 115.700 -0.602 0.000 2.617 150 S HA 0.216 4.685 4.470 -0.000 0.000 0.259 150 S C 1.542 175.854 174.600 -0.481 0.000 1.301 150 S CA -0.213 57.326 58.200 -1.102 0.000 0.984 150 S CB 0.900 63.558 63.200 -0.903 0.000 0.954 150 S HN 0.947 nan 8.310 nan 0.000 0.572 151 G N -0.363 108.123 108.800 -0.523 0.000 2.535 151 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 151 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 151 G C 0.587 175.418 174.900 -0.114 0.000 1.122 151 G CA 0.242 45.172 45.100 -0.283 0.000 0.769 151 G HN 0.618 nan 8.290 nan 0.000 0.549 152 F N 0.421 120.313 119.950 -0.097 0.000 2.615 152 F HA 0.243 4.770 4.527 0.000 0.000 0.297 152 F C 2.240 178.016 175.800 -0.041 0.000 1.124 152 F CA 0.270 58.238 58.000 -0.054 0.000 1.451 152 F CB 0.131 39.103 39.000 -0.046 0.000 1.103 152 F HN 0.193 nan 8.300 nan 0.000 0.569 153 E N -0.508 119.765 120.200 0.122 0.000 2.306 153 E HA 0.286 4.636 4.350 -0.000 0.000 0.201 153 E C 0.183 176.749 176.600 -0.057 0.000 0.874 153 E CA 0.476 56.903 56.400 0.046 0.000 0.972 153 E CB 0.851 30.655 29.700 0.172 0.000 0.957 153 E HN 0.081 nan 8.360 nan 0.000 0.492 154 I N 1.662 122.217 120.570 -0.025 0.000 2.468 154 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 154 I C -1.121 175.006 176.117 0.017 0.000 1.038 154 I CA -0.877 60.412 61.300 -0.018 0.000 1.083 154 I CB 1.691 39.697 38.000 0.011 0.000 1.223 154 I HN -0.054 nan 8.210 nan 0.000 0.443 155 D N 6.722 127.139 120.400 0.029 0.000 2.193 155 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 155 D C -0.879 175.456 176.300 0.059 0.000 1.034 155 D CA -0.082 53.941 54.000 0.038 0.000 0.902 155 D CB 1.550 42.375 40.800 0.041 0.000 1.182 155 D HN 0.296 nan 8.370 nan 0.000 0.436 156 L N 2.446 123.706 121.223 0.063 0.000 2.334 156 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 156 L C 0.066 176.975 176.870 0.064 0.000 1.013 156 L CA -0.885 54.001 54.840 0.076 0.000 0.816 156 L CB 1.669 43.783 42.059 0.092 0.000 1.278 156 L HN 0.457 nan 8.230 nan 0.000 0.431 157 K N -0.128 120.310 120.400 0.064 0.000 2.555 157 K HA 0.690 5.010 4.320 -0.000 0.000 0.279 157 K C -1.043 175.585 176.600 0.046 0.000 0.986 157 K CA -0.786 55.532 56.287 0.052 0.000 0.880 157 K CB 2.117 34.644 32.500 0.045 0.000 1.474 157 K HN 0.563 nan 8.250 nan 0.000 0.433 158 T N -1.828 112.750 114.554 0.040 0.000 2.952 158 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 158 T C -0.195 174.519 174.700 0.024 0.000 1.024 158 T CA -0.563 61.556 62.100 0.032 0.000 1.029 158 T CB 1.435 70.328 68.868 0.043 0.000 1.094 158 T HN 0.536 nan 8.240 nan 0.000 0.515 159 D N 0.050 120.460 120.400 0.016 0.000 2.338 159 D HA 0.163 4.803 4.640 -0.000 0.000 0.224 159 D C 0.759 177.068 176.300 0.015 0.000 0.967 159 D CA 0.891 54.899 54.000 0.013 0.000 0.896 159 D CB 0.462 41.266 40.800 0.007 0.000 1.028 159 D HN 0.648 nan 8.370 nan 0.000 0.493 160 T N 0.141 114.705 114.554 0.017 0.000 2.907 160 T HA 0.149 4.499 4.350 -0.000 0.000 0.292 160 T C -0.182 174.534 174.700 0.026 0.000 1.043 160 T CA -0.793 61.319 62.100 0.019 0.000 1.003 160 T CB 1.758 70.636 68.868 0.017 0.000 1.084 160 T HN -0.036 nan 8.240 nan 0.000 0.483 161 D N 2.133 122.547 120.400 0.024 0.000 2.328 161 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 161 D C 0.071 176.385 176.300 0.024 0.000 1.066 161 D CA -0.111 53.905 54.000 0.027 0.000 0.861 161 D CB 0.501 41.314 40.800 0.021 0.000 0.912 161 D HN 0.196 nan 8.370 nan 0.000 0.521 162 Q N 0.854 120.667 119.800 0.023 0.000 2.325 162 Q HA 0.315 4.655 4.340 -0.000 0.000 0.262 162 Q C -0.861 175.153 176.000 0.023 0.000 0.968 162 Q CA -0.744 55.069 55.803 0.017 0.000 0.877 162 Q CB 2.163 30.908 28.738 0.012 0.000 1.253 162 Q HN -0.071 nan 8.270 nan 0.000 0.448 163 V N 3.194 123.120 119.914 0.019 0.000 2.655 163 V HA -0.012 4.108 4.120 -0.000 0.000 0.300 163 V C 0.299 176.402 176.094 0.016 0.000 1.044 163 V CA -0.116 62.200 62.300 0.027 0.000 1.095 163 V CB 0.944 32.766 31.823 -0.001 0.000 0.952 163 V HN 0.711 nan 8.190 nan 0.000 0.485 164 D N 4.259 124.672 120.400 0.021 0.000 2.358 164 D HA 0.135 4.775 4.640 -0.000 0.000 0.258 164 D C 0.367 176.676 176.300 0.016 0.000 1.223 164 D CA 0.245 54.254 54.000 0.015 0.000 0.886 164 D CB 0.804 41.610 40.800 0.011 0.000 1.120 164 D HN 0.466 nan 8.370 nan 0.000 0.482 165 L N 3.048 124.286 121.223 0.026 0.000 2.910 165 L HA 0.032 4.372 4.340 -0.000 0.000 0.252 165 L C 1.966 178.889 176.870 0.089 0.000 1.195 165 L CA -0.103 54.767 54.840 0.049 0.000 1.003 165 L CB 0.132 42.190 42.059 -0.002 0.000 1.328 165 L HN 0.324 nan 8.230 nan 0.000 0.540 166 S N -2.021 113.722 115.700 0.072 0.000 2.453 166 S HA -0.057 4.412 4.470 -0.000 0.000 0.231 166 S C 1.519 176.180 174.600 0.101 0.000 1.005 166 S CA 0.713 58.960 58.200 0.078 0.000 0.949 166 S CB 0.006 63.243 63.200 0.061 0.000 0.774 166 S HN 0.303 nan 8.310 nan 0.000 0.510 167 S N 0.182 115.948 115.700 0.109 0.000 2.572 167 S HA 0.308 4.778 4.470 -0.000 0.000 0.228 167 S C -0.169 174.516 174.600 0.142 0.000 0.963 167 S CA -0.703 57.567 58.200 0.117 0.000 0.939 167 S CB -0.358 62.910 63.200 0.113 0.000 0.804 167 S HN 0.619 nan 8.310 nan 0.000 0.480 168 Y N 2.773 123.110 120.300 0.062 0.000 2.620 168 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 168 Y C 0.163 176.152 175.900 0.148 0.000 1.186 168 Y CA -0.962 57.191 58.100 0.089 0.000 1.467 168 Y CB 0.092 38.590 38.460 0.064 0.000 1.262 168 Y HN 0.280 nan 8.280 nan 0.000 0.550 169 Y N 6.509 126.437 120.300 -0.620 0.000 2.770 169 Y HA 0.168 4.718 4.550 -0.000 0.000 0.342 169 Y C 0.998 176.784 175.900 -0.191 0.000 1.221 169 Y CA -0.424 57.456 58.100 -0.367 0.000 1.560 169 Y CB 0.254 38.476 38.460 -0.396 0.000 1.213 169 Y HN 0.789 nan 8.280 nan 0.000 0.525 170 A N 3.617 126.322 122.820 -0.192 0.000 2.070 170 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 170 A C 1.768 179.116 177.584 -0.393 0.000 1.159 170 A CA 1.681 53.613 52.037 -0.174 0.000 0.656 170 A CB -0.284 18.674 19.000 -0.071 0.000 0.800 170 A HN 0.613 nan 8.150 nan 0.000 0.453 171 S N -0.220 114.891 115.700 -0.980 0.000 2.537 171 S HA 0.254 4.724 4.470 -0.000 0.000 0.246 171 S C 0.456 174.551 174.600 -0.843 0.000 1.036 171 S CA -0.086 57.620 58.200 -0.824 0.000 1.041 171 S CB -0.122 62.708 63.200 -0.618 0.000 0.799 171 S HN 0.502 nan 8.310 nan 0.000 0.456 172 S N 1.465 116.791 115.700 -0.624 0.000 2.593 172 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 172 S C 1.374 175.941 174.600 -0.055 0.000 1.334 172 S CA -0.350 57.794 58.200 -0.093 0.000 1.015 172 S CB 0.448 63.696 63.200 0.080 0.000 0.912 172 S HN 0.225 nan 8.310 nan 0.000 0.541 173 K N 1.584 121.945 120.400 -0.064 0.000 2.217 173 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 173 K C -0.384 175.919 176.600 -0.496 0.000 1.051 173 K CA 1.086 57.167 56.287 -0.343 0.000 0.952 173 K CB -0.212 31.960 32.500 -0.546 0.000 0.736 173 K HN 0.635 nan 8.250 nan 0.000 0.453 174 Y N 1.647 122.065 120.300 0.198 0.000 2.341 174 Y HA 0.179 4.729 4.550 -0.000 0.000 0.338 174 Y C 0.307 176.377 175.900 0.284 0.000 0.965 174 Y CA -1.471 56.785 58.100 0.260 0.000 1.108 174 Y CB 1.182 39.846 38.460 0.340 0.000 1.180 174 Y HN 0.010 nan 8.280 nan 0.000 0.458 175 E N 2.714 123.096 120.200 0.303 0.000 2.248 175 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 175 E C -1.013 175.634 176.600 0.079 0.000 1.008 175 E CA -0.783 55.719 56.400 0.170 0.000 0.856 175 E CB 1.443 31.203 29.700 0.099 0.000 1.120 175 E HN 0.372 nan 8.360 nan 0.000 0.397 176 I N 3.929 124.407 120.570 -0.152 0.000 2.304 176 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 176 I C 1.100 177.179 176.117 -0.062 0.000 1.018 176 I CA -0.351 60.853 61.300 -0.160 0.000 1.260 176 I CB 0.817 38.566 38.000 -0.419 0.000 1.390 176 I HN 0.796 nan 8.210 nan 0.000 0.475 177 L N 4.352 125.580 121.223 0.007 0.000 2.095 177 L HA -0.015 4.325 4.340 -0.000 0.000 0.204 177 L C 0.842 177.706 176.870 -0.010 0.000 1.080 177 L CA 0.854 55.695 54.840 0.002 0.000 0.759 177 L CB -0.190 41.877 42.059 0.013 0.000 0.914 177 L HN 0.806 nan 8.230 nan 0.000 0.439 178 S N -1.592 114.105 115.700 -0.005 0.000 2.567 178 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 178 S C -1.134 173.456 174.600 -0.016 0.000 1.152 178 S CA -0.360 57.831 58.200 -0.014 0.000 0.835 178 S CB 2.364 65.562 63.200 -0.004 0.000 1.115 178 S HN 0.115 nan 8.310 nan 0.000 0.459 179 A N 1.510 124.314 122.820 -0.026 0.000 2.509 179 A HA 0.768 5.088 4.320 -0.000 0.000 0.282 179 A C -0.252 177.315 177.584 -0.029 0.000 1.054 179 A CA -0.181 51.834 52.037 -0.038 0.000 0.820 179 A CB 0.795 19.756 19.000 -0.065 0.000 1.333 179 A HN 1.781 nan 8.150 nan 0.000 0.409 180 T N -0.151 114.386 114.554 -0.027 0.000 2.932 180 T HA 0.769 5.119 4.350 -0.000 0.000 0.289 180 T C -0.604 174.085 174.700 -0.019 0.000 1.039 180 T CA -0.641 61.451 62.100 -0.013 0.000 1.024 180 T CB 1.626 70.491 68.868 -0.004 0.000 1.090 180 T HN 0.980 nan 8.240 nan 0.000 0.496 181 Q N 0.597 120.405 119.800 0.015 0.000 2.303 181 Q HA 0.592 4.932 4.340 -0.000 0.000 0.267 181 Q C -1.562 174.470 176.000 0.053 0.000 1.011 181 Q CA -0.897 54.933 55.803 0.045 0.000 0.740 181 Q CB 1.601 30.417 28.738 0.130 0.000 1.250 181 Q HN 0.675 nan 8.270 nan 0.000 0.458 182 T N 1.550 116.131 114.554 0.045 0.000 2.881 182 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 182 T C -0.602 174.124 174.700 0.044 0.000 1.000 182 T CA -0.825 61.298 62.100 0.038 0.000 0.978 182 T CB 1.822 70.702 68.868 0.020 0.000 0.997 182 T HN 0.636 nan 8.240 nan 0.000 0.443 183 R N 2.320 122.847 120.500 0.045 0.000 2.594 183 R HA 0.342 4.682 4.340 -0.000 0.000 0.272 183 R C -0.672 175.644 176.300 0.027 0.000 1.074 183 R CA -0.031 56.096 56.100 0.044 0.000 1.105 183 R CB 0.517 30.843 30.300 0.045 0.000 1.008 183 R HN 0.702 nan 8.270 nan 0.000 0.472 184 Q N 2.087 121.900 119.800 0.021 0.000 2.418 184 Q HA 0.396 4.736 4.340 -0.000 0.000 0.282 184 Q C -1.540 174.463 176.000 0.006 0.000 1.044 184 Q CA -1.123 54.685 55.803 0.008 0.000 0.813 184 Q CB 2.883 31.618 28.738 -0.006 0.000 1.428 184 Q HN 0.363 nan 8.270 nan 0.000 0.402 185 V N 1.670 121.583 119.914 -0.000 0.000 2.448 185 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 185 V C -0.559 175.520 176.094 -0.026 0.000 1.025 185 V CA -0.555 61.736 62.300 -0.014 0.000 0.859 185 V CB 1.463 33.284 31.823 -0.004 0.000 0.988 185 V HN 0.682 nan 8.190 nan 0.000 0.431 186 Q N 2.874 122.632 119.800 -0.071 0.000 2.379 186 Q HA 0.547 4.887 4.340 -0.000 0.000 0.278 186 Q C -1.451 174.372 176.000 -0.294 0.000 1.068 186 Q CA -0.830 54.875 55.803 -0.163 0.000 0.816 186 Q CB 3.190 31.784 28.738 -0.241 0.000 1.387 186 Q HN 0.737 nan 8.270 nan 0.000 0.413 187 H N 1.137 120.005 119.070 -0.338 0.000 2.466 187 H HA 0.368 4.924 4.556 -0.000 0.000 0.338 187 H C -1.141 173.914 175.328 -0.455 0.000 1.091 187 H CA -0.207 55.701 56.048 -0.233 0.000 1.207 187 H CB 1.069 30.761 29.762 -0.116 0.000 1.466 187 H HN 0.532 nan 8.280 nan 0.000 0.493 188 Y N -0.122 120.204 120.300 0.043 0.000 2.602 188 Y HA 0.059 4.609 4.550 0.000 0.000 0.330 188 Y C 1.533 177.423 175.900 -0.017 0.000 1.114 188 Y CA -0.739 57.342 58.100 -0.031 0.000 1.182 188 Y CB 1.407 39.770 38.460 -0.162 0.000 1.305 188 Y HN 0.524 nan 8.280 nan 0.000 0.502 189 S N -1.474 114.306 115.700 0.133 0.000 2.562 189 S HA -0.098 4.372 4.470 -0.000 0.000 0.221 189 S C 1.597 176.219 174.600 0.038 0.000 0.975 189 S CA 0.542 58.781 58.200 0.065 0.000 0.918 189 S CB -0.897 62.332 63.200 0.047 0.000 0.772 189 S HN 0.850 nan 8.310 nan 0.000 0.531 190 C N 0.161 119.469 119.300 0.013 0.000 2.446 190 C HA 0.352 4.812 4.460 -0.000 0.000 0.279 190 C C 0.969 175.966 174.990 0.010 0.000 1.366 190 C CA -1.189 57.815 59.018 -0.023 0.000 1.763 190 C CB -1.699 25.977 27.740 -0.107 0.000 1.929 190 C HN 0.554 nan 8.230 nan 0.000 0.509 191 C N 0.460 119.790 119.300 0.051 0.000 2.888 191 C HA 0.511 4.971 4.460 -0.000 0.000 0.308 191 C C -1.502 173.578 174.990 0.150 0.000 1.213 191 C CA -0.581 58.497 59.018 0.100 0.000 1.461 191 C CB 1.655 29.476 27.740 0.136 0.000 1.934 191 C HN 0.264 nan 8.230 nan 0.000 0.474 192 P HA 0.023 nan 4.420 nan 0.000 0.231 192 P C -0.042 177.404 177.300 0.243 0.000 1.168 192 P CA 0.953 64.163 63.100 0.184 0.000 0.779 192 P CB 0.471 32.257 31.700 0.143 0.000 0.844 193 E N 1.277 121.567 120.200 0.149 0.000 2.242 193 E HA 0.374 4.724 4.350 -0.000 0.000 0.275 193 E C -2.508 173.905 176.600 -0.311 0.000 1.002 193 E CA -2.606 53.746 56.400 -0.080 0.000 0.841 193 E CB -0.045 29.559 29.700 -0.160 0.000 1.109 193 E HN 0.096 nan 8.360 nan 0.000 0.394 194 P HA 0.048 nan 4.420 nan 0.000 0.275 194 P C -1.311 175.745 177.300 -0.407 0.000 1.228 194 P CA 0.054 62.717 63.100 -0.729 0.000 0.786 194 P CB 0.297 31.658 31.700 -0.564 0.000 0.927 195 Y N 1.255 121.409 120.300 -0.243 0.000 2.429 195 Y HA 0.432 4.982 4.550 0.000 0.000 0.342 195 Y C 0.363 176.252 175.900 -0.019 0.000 1.004 195 Y CA -1.077 56.994 58.100 -0.049 0.000 1.075 195 Y CB 1.432 39.958 38.460 0.111 0.000 1.214 195 Y HN 0.111 nan 8.280 nan 0.000 0.455 196 I N 2.839 123.477 120.570 0.113 0.000 2.377 196 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 196 I C -0.575 175.605 176.117 0.104 0.000 0.987 196 I CA -0.981 60.363 61.300 0.073 0.000 1.185 196 I CB 0.971 38.994 38.000 0.039 0.000 1.341 196 I HN 0.705 nan 8.210 nan 0.000 0.455 197 D N 4.388 124.815 120.400 0.045 0.000 2.531 197 D HA 0.641 5.281 4.640 -0.000 0.000 0.244 197 D C -1.252 175.079 176.300 0.052 0.000 1.090 197 D CA -0.659 53.344 54.000 0.005 0.000 0.989 197 D CB 2.150 42.827 40.800 -0.204 0.000 1.433 197 D HN 0.118 nan 8.370 nan 0.000 0.492 198 V N 1.235 121.217 119.914 0.113 0.000 2.407 198 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 198 V C -0.600 175.578 176.094 0.139 0.000 1.018 198 V CA -0.891 61.496 62.300 0.146 0.000 0.842 198 V CB 0.998 32.959 31.823 0.230 0.000 0.996 198 V HN 0.624 nan 8.190 nan 0.000 0.426 199 N N 3.934 122.663 118.700 0.050 0.000 2.430 199 N HA 0.361 5.101 4.740 -0.000 0.000 0.265 199 N C -0.844 174.654 175.510 -0.019 0.000 1.100 199 N CA -0.292 52.755 53.050 -0.005 0.000 0.961 199 N CB 1.247 39.720 38.487 -0.023 0.000 1.075 199 N HN 0.612 nan 8.380 nan 0.000 0.478 200 L N 5.302 126.478 121.223 -0.078 0.000 2.262 200 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 200 L C -1.330 175.458 176.870 -0.137 0.000 1.035 200 L CA -0.581 54.155 54.840 -0.174 0.000 0.820 200 L CB 0.935 42.759 42.059 -0.392 0.000 1.204 200 L HN 0.252 nan 8.230 nan 0.000 0.424 201 V N 5.810 125.675 119.914 -0.080 0.000 2.398 201 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 201 V C -0.236 175.848 176.094 -0.015 0.000 1.026 201 V CA -0.650 61.633 62.300 -0.029 0.000 0.868 201 V CB 1.640 33.460 31.823 -0.006 0.000 0.982 201 V HN 0.540 nan 8.190 nan 0.000 0.443 202 V N 4.553 124.491 119.914 0.039 0.000 2.604 202 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 202 V C -0.309 175.902 176.094 0.195 0.000 1.043 202 V CA -0.990 61.356 62.300 0.076 0.000 0.888 202 V CB 2.069 33.911 31.823 0.032 0.000 0.995 202 V HN 0.836 nan 8.190 nan 0.000 0.429 203 K N 4.850 125.351 120.400 0.168 0.000 2.358 203 K HA 0.751 5.071 4.320 -0.000 0.000 0.260 203 K C -1.215 175.520 176.600 0.225 0.000 0.956 203 K CA -0.320 56.059 56.287 0.154 0.000 0.834 203 K CB 1.944 34.473 32.500 0.049 0.000 1.102 203 K HN 0.676 nan 8.250 nan 0.000 0.431 204 F N 0.067 120.009 119.950 -0.013 0.000 2.645 204 F HA 0.681 5.208 4.527 -0.000 0.000 0.310 204 F C -1.097 174.736 175.800 0.055 0.000 1.102 204 F CA -1.278 56.729 58.000 0.011 0.000 0.952 204 F CB 1.463 40.468 39.000 0.008 0.000 1.326 204 F HN 0.484 nan 8.300 nan 0.000 0.456 205 R N 0.016 120.605 120.500 0.148 0.000 2.752 205 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 205 R C -1.659 174.810 176.300 0.282 0.000 1.026 205 R CA -1.141 55.013 56.100 0.090 0.000 0.901 205 R CB 1.499 31.802 30.300 0.005 0.000 1.243 205 R HN 0.739 nan 8.270 nan 0.000 0.463 206 E N 1.235 121.557 120.200 0.203 0.000 2.437 206 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 206 E C -0.450 176.164 176.600 0.024 0.000 1.030 206 E CA -0.044 56.400 56.400 0.073 0.000 0.934 206 E CB 0.728 30.438 29.700 0.018 0.000 0.943 206 E HN 0.231 nan 8.360 nan 0.000 0.444 207 R N 2.011 122.486 120.500 -0.042 0.000 2.441 207 R HA 0.285 4.625 4.340 -0.000 0.000 0.284 207 R C 0.003 176.284 176.300 -0.030 0.000 1.070 207 R CA 0.115 56.201 56.100 -0.022 0.000 1.047 207 R CB 0.585 30.859 30.300 -0.043 0.000 1.016 207 R HN 0.507 nan 8.270 nan 0.000 0.477 208 R N 0.000 120.490 120.500 -0.016 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535