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 1z3g_1_M DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT MTcSASSSVS YMNWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLASGVPAH FRGSGSGTSY SLTISGMEAE DAATYYcQQW SSNPPTFGSG DATA SEQUENCE TKLEINRADT APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 I N 3.762 124.318 120.570 -0.023 0.000 2.483 2 I HA 0.076 4.246 4.170 0.000 0.000 0.291 2 I C 0.295 176.393 176.117 -0.031 0.000 1.112 2 I CA -0.022 61.261 61.300 -0.029 0.000 1.350 2 I CB 0.316 38.288 38.000 -0.047 0.000 1.419 2 I HN -0.179 nan 8.210 nan 0.000 0.523 3 V N 8.021 127.926 119.914 -0.015 0.000 2.461 3 V HA 0.280 4.400 4.120 0.000 0.000 0.275 3 V C 0.319 176.411 176.094 -0.002 0.000 1.047 3 V CA -0.467 61.831 62.300 -0.003 0.000 0.955 3 V CB 1.232 33.060 31.823 0.009 0.000 0.988 3 V HN 0.475 nan 8.190 nan 0.000 0.471 4 L N 4.627 125.850 121.223 -0.000 0.000 2.296 4 L HA 0.550 4.890 4.340 0.000 0.000 0.286 4 L C 0.113 177.011 176.870 0.046 0.000 1.023 4 L CA -0.167 54.675 54.840 0.003 0.000 0.812 4 L CB 1.716 43.752 42.059 -0.039 0.000 1.223 4 L HN 0.594 nan 8.230 nan 0.000 0.421 5 T N 2.587 117.177 114.554 0.059 0.000 2.770 5 T HA 0.387 4.737 4.350 0.000 0.000 0.283 5 T C -0.381 174.385 174.700 0.109 0.000 0.988 5 T CA -0.600 61.547 62.100 0.079 0.000 0.957 5 T CB 1.380 70.288 68.868 0.068 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.443 6 Q N 1.704 121.579 119.800 0.125 0.000 2.282 6 Q HA 0.682 5.022 4.340 0.000 0.000 0.260 6 Q C -0.754 175.322 176.000 0.126 0.000 0.964 6 Q CA -0.683 55.217 55.803 0.162 0.000 0.880 6 Q CB 1.766 30.626 28.738 0.204 0.000 1.286 6 Q HN 0.545 nan 8.270 nan 0.000 0.445 7 S N 2.904 118.681 115.700 0.129 0.000 2.575 7 S HA 0.538 5.008 4.470 0.000 0.000 0.278 7 S C -2.526 172.126 174.600 0.087 0.000 1.139 7 S CA -1.099 57.156 58.200 0.092 0.000 0.954 7 S CB 1.691 64.937 63.200 0.078 0.000 1.054 7 S HN 0.447 nan 8.310 nan 0.000 0.483 8 P HA 0.306 nan 4.420 nan 0.000 0.274 8 P C 0.326 177.660 177.300 0.056 0.000 1.256 8 P CA -0.392 62.740 63.100 0.054 0.000 0.795 8 P CB 0.678 32.404 31.700 0.043 0.000 1.038 9 A N 1.608 124.455 122.820 0.044 0.000 1.897 9 A HA 0.058 4.378 4.320 0.000 0.000 0.215 9 A C 1.240 178.841 177.584 0.028 0.000 1.181 9 A CA 1.189 53.249 52.037 0.038 0.000 0.620 9 A CB -0.591 18.428 19.000 0.031 0.000 0.821 9 A HN 0.634 nan 8.150 nan 0.000 0.443 10 I N -0.741 119.845 120.570 0.027 0.000 2.769 10 I HA 0.619 4.789 4.170 0.000 0.000 0.298 10 I C -1.060 175.078 176.117 0.035 0.000 1.128 10 I CA -1.300 60.016 61.300 0.027 0.000 1.031 10 I CB 1.939 39.950 38.000 0.017 0.000 1.235 10 I HN 0.512 nan 8.210 nan 0.000 0.423 11 M N 4.331 123.958 119.600 0.045 0.000 2.773 11 M HA 0.691 5.172 4.480 0.000 0.000 0.270 11 M C -1.820 174.518 176.300 0.062 0.000 1.238 11 M CA -0.504 54.825 55.300 0.049 0.000 0.832 11 M CB 2.116 34.744 32.600 0.047 0.000 1.672 11 M HN 0.538 nan 8.290 nan 0.000 0.480 12 S N 0.466 116.204 115.700 0.063 0.000 2.541 12 S HA 0.995 5.465 4.470 0.000 0.000 0.271 12 S C -1.301 173.334 174.600 0.059 0.000 1.133 12 S CA -0.227 58.017 58.200 0.075 0.000 0.876 12 S CB 2.090 65.355 63.200 0.108 0.000 1.105 12 S HN 1.614 nan 8.310 nan 0.000 0.470 13 A N 1.588 124.437 122.820 0.049 0.000 2.459 13 A HA 0.788 5.108 4.320 0.000 0.000 0.296 13 A C -0.147 177.445 177.584 0.013 0.000 1.039 13 A CA -0.737 51.317 52.037 0.028 0.000 0.698 13 A CB 1.387 20.397 19.000 0.017 0.000 1.261 13 A HN 0.946 nan 8.150 nan 0.000 0.405 14 S N 3.080 118.783 115.700 0.006 0.000 2.573 14 S HA 0.376 4.846 4.470 0.000 0.000 0.277 14 S C -2.284 172.301 174.600 -0.025 0.000 1.346 14 S CA -0.337 57.855 58.200 -0.012 0.000 1.034 14 S CB -0.076 63.119 63.200 -0.008 0.000 0.879 14 S HN 0.620 nan 8.310 nan 0.000 0.528 15 P HA 0.201 nan 4.420 nan 0.000 0.268 15 P C 0.906 178.174 177.300 -0.054 0.000 1.205 15 P CA 0.606 63.676 63.100 -0.049 0.000 0.771 15 P CB 0.144 31.812 31.700 -0.054 0.000 0.858 16 G N 0.683 109.440 108.800 -0.072 0.000 2.175 16 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 16 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 16 G C 0.051 174.914 174.900 -0.061 0.000 0.982 16 G CA -0.270 44.784 45.100 -0.076 0.000 0.641 16 G HN 0.536 nan 8.290 nan 0.000 0.527 17 E N 0.746 120.916 120.200 -0.049 0.000 2.301 17 E HA 0.359 4.709 4.350 0.000 0.000 0.275 17 E C 0.456 177.030 176.600 -0.044 0.000 1.030 17 E CA -0.511 55.867 56.400 -0.037 0.000 0.852 17 E CB 1.405 31.092 29.700 -0.023 0.000 1.060 17 E HN 0.458 nan 8.360 nan 0.000 0.401 18 K N 1.306 121.682 120.400 -0.040 0.000 2.326 18 K HA 0.243 4.563 4.320 0.000 0.000 0.275 18 K C -0.867 175.709 176.600 -0.040 0.000 1.018 18 K CA -0.246 56.015 56.287 -0.044 0.000 0.962 18 K CB 0.650 33.127 32.500 -0.038 0.000 0.953 18 K HN 0.153 nan 8.250 nan 0.000 0.475 19 V N 3.107 122.989 119.914 -0.053 0.000 2.638 19 V HA 0.284 4.404 4.120 0.000 0.000 0.306 19 V C -0.870 175.182 176.094 -0.069 0.000 1.052 19 V CA -0.703 61.567 62.300 -0.050 0.000 0.885 19 V CB 2.313 34.109 31.823 -0.046 0.000 0.999 19 V HN 0.888 nan 8.190 nan 0.000 0.424 20 T N 6.907 121.431 114.554 -0.051 0.000 2.812 20 T HA 0.646 4.996 4.350 0.000 0.000 0.282 20 T C -0.457 174.217 174.700 -0.043 0.000 0.990 20 T CA -0.433 61.632 62.100 -0.058 0.000 0.960 20 T CB 1.044 69.893 68.868 -0.032 0.000 0.948 20 T HN 0.699 nan 8.240 nan 0.000 0.438 21 M N 1.832 121.387 119.600 -0.075 0.000 2.393 21 M HA 0.694 5.175 4.480 0.000 0.000 0.316 21 M C -0.240 176.091 176.300 0.051 0.000 1.087 21 M CA -0.896 54.397 55.300 -0.011 0.000 0.937 21 M CB 1.825 34.414 32.600 -0.018 0.000 1.668 21 M HN 0.533 nan 8.290 nan 0.000 0.438 22 T N -0.225 114.411 114.554 0.137 0.000 2.902 22 T HA 0.599 4.950 4.350 0.000 0.000 0.283 22 T C -0.613 174.283 174.700 0.328 0.000 1.009 22 T CA -0.686 61.541 62.100 0.212 0.000 1.051 22 T CB 1.597 70.550 68.868 0.141 0.000 0.999 22 T HN 0.899 nan 8.240 nan 0.000 0.474 23 c N 2.768 121.610 118.600 0.404 0.000 2.369 23 c HA 0.801 5.372 4.570 0.000 0.000 0.322 23 c C -0.050 174.180 174.090 0.234 0.000 1.258 23 c CA -0.408 56.109 56.329 0.314 0.000 1.487 23 c CB 0.515 43.170 42.510 0.241 0.000 2.165 23 c HN 1.033 nan 8.230 nan 0.000 0.483 24 S N 4.522 120.313 115.700 0.152 0.000 2.733 24 S HA 0.727 5.197 4.470 0.000 0.000 0.307 24 S C -0.166 174.485 174.600 0.086 0.000 1.127 24 S CA -0.129 58.148 58.200 0.128 0.000 1.097 24 S CB 0.632 63.894 63.200 0.103 0.000 1.003 24 S HN 1.301 nan 8.310 nan 0.000 0.477 25 A N 3.120 125.994 122.820 0.091 0.000 2.316 25 A HA 0.561 4.881 4.320 0.000 0.000 0.284 25 A C 1.311 178.918 177.584 0.038 0.000 1.115 25 A CA -0.019 52.044 52.037 0.044 0.000 0.812 25 A CB 0.459 19.480 19.000 0.035 0.000 1.064 25 A HN 1.274 nan 8.150 nan 0.000 0.489 26 S N 0.740 116.450 115.700 0.018 0.000 2.461 26 S HA 0.133 4.603 4.470 0.000 0.000 0.228 26 S C 0.700 175.308 174.600 0.013 0.000 1.005 26 S CA 0.925 59.135 58.200 0.016 0.000 0.942 26 S CB -0.136 63.070 63.200 0.010 0.000 0.776 26 S HN 0.621 nan 8.310 nan 0.000 0.514 27 S N 0.571 116.276 115.700 0.008 0.000 2.595 27 S HA 0.593 5.063 4.470 0.000 0.000 0.281 27 S C -0.638 173.969 174.600 0.013 0.000 1.117 27 S CA -0.662 57.542 58.200 0.008 0.000 0.873 27 S CB 1.875 65.074 63.200 -0.002 0.000 1.108 27 S HN 0.359 nan 8.310 nan 0.000 0.477 28 S N 1.217 116.927 115.700 0.018 0.000 2.563 28 S HA 0.426 4.897 4.470 0.000 0.000 0.284 28 S C -0.307 174.297 174.600 0.007 0.000 1.331 28 S CA -0.303 57.916 58.200 0.032 0.000 1.047 28 S CB -0.299 62.917 63.200 0.027 0.000 0.859 28 S HN 0.832 nan 8.310 nan 0.000 0.514 29 V N 2.014 121.943 119.914 0.025 0.000 2.971 29 V HA 0.603 4.723 4.120 0.000 0.000 0.309 29 V C 0.566 176.642 176.094 -0.030 0.000 1.130 29 V CA -0.269 61.984 62.300 -0.077 0.000 0.964 29 V CB 1.449 33.145 31.823 -0.212 0.000 1.029 29 V HN 0.863 nan 8.190 nan 0.000 0.427 30 S N 0.821 116.439 115.700 -0.136 0.000 2.527 30 S HA 0.249 4.720 4.470 0.000 0.000 0.222 30 S C 0.217 174.910 174.600 0.155 0.000 0.985 30 S CA 0.958 59.170 58.200 0.020 0.000 0.921 30 S CB -0.711 62.531 63.200 0.070 0.000 0.772 30 S HN 1.634 nan 8.310 nan 0.000 0.529 31 Y N -1.969 118.355 120.300 0.039 0.000 2.620 31 Y HA 0.764 5.314 4.550 0.000 0.000 0.331 31 Y C -1.136 174.613 175.900 -0.251 0.000 1.173 31 Y CA -1.948 56.154 58.100 0.004 0.000 1.076 31 Y CB 0.521 38.987 38.460 0.010 0.000 1.336 31 Y HN -0.028 nan 8.280 nan 0.000 0.459 32 M N 2.966 122.456 119.600 -0.184 0.000 2.598 32 M HA 0.611 5.091 4.480 0.000 0.000 0.317 32 M C -1.649 174.590 176.300 -0.100 0.000 1.179 32 M CA -0.427 54.625 55.300 -0.414 0.000 0.936 32 M CB 1.759 33.846 32.600 -0.856 0.000 1.713 32 M HN 0.784 nan 8.290 nan 0.000 0.460 33 N N 1.303 119.875 118.700 -0.213 0.000 2.545 33 N HA 0.604 5.344 4.740 0.000 0.000 0.289 33 N C -1.940 173.387 175.510 -0.304 0.000 1.279 33 N CA -0.218 52.789 53.050 -0.073 0.000 0.824 33 N CB 1.322 39.870 38.487 0.103 0.000 1.395 33 N HN 0.699 nan 8.380 nan 0.000 0.526 34 W N 0.301 121.667 121.300 0.111 0.000 3.132 34 W HA 0.373 5.033 4.660 0.000 0.000 0.337 34 W C -1.254 175.375 176.519 0.184 0.000 1.082 34 W CA -0.527 56.949 57.345 0.217 0.000 1.242 34 W CB 0.785 30.357 29.460 0.188 0.000 1.354 34 W HN 0.330 nan 8.180 nan 0.000 0.461 35 Y N 1.915 122.582 120.300 0.611 0.000 2.409 35 Y HA 0.422 4.972 4.550 0.001 0.000 0.339 35 Y C 0.231 176.401 175.900 0.450 0.000 1.033 35 Y CA -1.012 57.388 58.100 0.501 0.000 1.094 35 Y CB 2.073 40.783 38.460 0.416 0.000 1.210 35 Y HN 0.301 nan 8.280 nan 0.000 0.456 36 Q N 3.091 123.076 119.800 0.308 0.000 2.312 36 Q HA 0.400 4.740 4.340 0.000 0.000 0.263 36 Q C -1.517 174.384 176.000 -0.166 0.000 0.995 36 Q CA -0.811 54.878 55.803 -0.190 0.000 0.853 36 Q CB 1.674 29.903 28.738 -0.848 0.000 1.300 36 Q HN 0.778 nan 8.270 nan 0.000 0.448 37 Q N 3.369 123.031 119.800 -0.230 0.000 2.285 37 Q HA 0.376 4.716 4.340 0.000 0.000 0.269 37 Q C -1.512 174.373 176.000 -0.193 0.000 1.030 37 Q CA -0.555 55.176 55.803 -0.120 0.000 0.788 37 Q CB 1.747 30.514 28.738 0.049 0.000 1.266 37 Q HN 0.553 nan 8.270 nan 0.000 0.438 38 K N 1.134 121.439 120.400 -0.158 0.000 2.123 38 K HA 0.421 4.742 4.320 0.000 0.000 0.248 38 K C -0.388 176.165 176.600 -0.078 0.000 0.969 38 K CA -0.701 55.505 56.287 -0.135 0.000 0.882 38 K CB 1.486 33.910 32.500 -0.126 0.000 1.080 38 K HN 0.554 nan 8.250 nan 0.000 0.441 39 S N 0.635 116.297 115.700 -0.064 0.000 2.626 39 S HA 0.076 4.546 4.470 0.000 0.000 0.303 39 S C 1.051 175.632 174.600 -0.032 0.000 1.256 39 S CA 0.973 59.151 58.200 -0.037 0.000 1.069 39 S CB -0.039 63.143 63.200 -0.030 0.000 0.807 39 S HN 0.929 nan 8.310 nan 0.000 0.500 40 G N 2.671 111.457 108.800 -0.024 0.000 2.143 40 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 40 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 40 G C 0.123 175.009 174.900 -0.024 0.000 0.991 40 G CA 0.222 45.310 45.100 -0.021 0.000 0.689 40 G HN 1.070 nan 8.290 nan 0.000 0.522 41 T N -2.059 112.477 114.554 -0.030 0.000 2.916 41 T HA 0.753 5.103 4.350 0.000 0.000 0.292 41 T C 0.142 174.825 174.700 -0.029 0.000 1.064 41 T CA 0.040 62.124 62.100 -0.027 0.000 1.011 41 T CB 1.904 70.754 68.868 -0.030 0.000 1.152 41 T HN 0.620 nan 8.240 nan 0.000 0.510 42 S N 2.427 118.115 115.700 -0.020 0.000 2.565 42 S HA 0.412 4.882 4.470 0.000 0.000 0.276 42 S C -2.298 172.303 174.600 0.002 0.000 1.326 42 S CA -0.836 57.352 58.200 -0.021 0.000 1.045 42 S CB -0.293 62.902 63.200 -0.008 0.000 0.918 42 S HN 0.605 nan 8.310 nan 0.000 0.505 43 P HA 0.126 nan 4.420 nan 0.000 0.267 43 P C -0.651 176.769 177.300 0.201 0.000 1.201 43 P CA 0.037 63.189 63.100 0.086 0.000 0.775 43 P CB 0.343 32.055 31.700 0.021 0.000 0.854 44 K N 1.401 121.977 120.400 0.292 0.000 2.324 44 K HA 0.341 4.661 4.320 0.000 0.000 0.253 44 K C -0.068 176.780 176.600 0.414 0.000 0.932 44 K CA -0.989 55.496 56.287 0.330 0.000 0.799 44 K CB 2.078 34.734 32.500 0.260 0.000 1.154 44 K HN 0.312 nan 8.250 nan 0.000 0.425 45 R N 2.827 123.474 120.500 0.244 0.000 2.507 45 R HA -0.089 4.251 4.340 0.000 0.000 0.341 45 R C -0.179 176.177 176.300 0.093 0.000 0.960 45 R CA 0.522 56.511 56.100 -0.185 0.000 1.032 45 R CB 0.170 30.422 30.300 -0.081 0.000 0.933 45 R HN 0.840 nan 8.270 nan 0.000 0.418 46 W N 4.975 126.158 121.300 -0.196 0.000 2.798 46 W HA 0.214 4.874 4.660 0.001 0.000 0.260 46 W C -0.176 176.317 176.519 -0.043 0.000 1.165 46 W CA 0.088 57.386 57.345 -0.079 0.000 1.501 46 W CB 0.649 30.105 29.460 -0.007 0.000 1.023 46 W HN 0.381 nan 8.180 nan 0.000 0.615 47 I N 1.452 122.124 120.570 0.169 0.000 2.512 47 I HA 0.149 4.319 4.170 0.000 0.000 0.287 47 I C -1.131 175.098 176.117 0.187 0.000 1.069 47 I CA -1.093 60.289 61.300 0.137 0.000 1.056 47 I CB 1.754 39.879 38.000 0.208 0.000 1.229 47 I HN -0.177 nan 8.210 nan 0.000 0.429 48 Y N 3.930 124.226 120.300 -0.006 0.000 2.446 48 Y HA 0.617 5.168 4.550 0.000 0.000 0.338 48 Y C 0.100 175.996 175.900 -0.006 0.000 1.055 48 Y CA -1.578 56.509 58.100 -0.021 0.000 1.101 48 Y CB 1.021 39.439 38.460 -0.070 0.000 1.221 48 Y HN 0.609 nan 8.280 nan 0.000 0.460 49 D N 2.763 123.127 120.400 -0.060 0.000 2.828 49 D HA -0.223 4.417 4.640 0.000 0.000 0.241 49 D C 0.647 176.903 176.300 -0.074 0.000 1.142 49 D CA 1.614 55.525 54.000 -0.149 0.000 0.755 49 D CB -1.101 39.543 40.800 -0.259 0.000 1.014 49 D HN 1.006 nan 8.370 nan 0.000 0.420 50 T N -1.526 113.089 114.554 0.101 0.000 12.278 50 T HA -0.351 3.999 4.350 0.000 0.000 0.418 50 T C 0.992 175.783 174.700 0.152 0.000 1.446 50 T CA 3.246 65.473 62.100 0.211 0.000 2.394 50 T CB -1.376 67.656 68.868 0.273 0.000 2.852 50 T HN 0.967 nan 8.240 nan 0.000 0.835 51 S N -0.057 115.639 115.700 -0.005 0.000 2.993 51 S HA 0.420 4.890 4.470 0.000 0.000 0.257 51 S C -0.330 174.181 174.600 -0.149 0.000 0.997 51 S CA -0.716 57.461 58.200 -0.038 0.000 1.191 51 S CB 0.730 63.925 63.200 -0.010 0.000 1.143 51 S HN 0.550 nan 8.310 nan 0.000 0.655 52 K N 1.699 121.903 120.400 -0.327 0.000 2.159 52 K HA 0.566 4.886 4.320 0.000 0.000 0.266 52 K C -0.934 175.451 176.600 -0.358 0.000 0.975 52 K CA -0.571 55.446 56.287 -0.450 0.000 0.865 52 K CB 1.664 33.648 32.500 -0.861 0.000 1.087 52 K HN 0.244 nan 8.250 nan 0.000 0.446 53 L N 2.665 123.790 121.223 -0.163 0.000 2.276 53 L HA 0.325 4.665 4.340 0.000 0.000 0.286 53 L C 0.495 177.374 176.870 0.017 0.000 1.061 53 L CA -0.720 54.038 54.840 -0.137 0.000 0.807 53 L CB 1.259 43.199 42.059 -0.197 0.000 1.177 53 L HN 0.714 nan 8.230 nan 0.000 0.429 54 A N 2.817 125.628 122.820 -0.015 0.000 2.483 54 A HA 0.165 4.485 4.320 0.000 0.000 0.238 54 A C 0.576 178.071 177.584 -0.148 0.000 1.070 54 A CA -0.090 51.924 52.037 -0.038 0.000 0.770 54 A CB 0.381 19.333 19.000 -0.081 0.000 1.008 54 A HN 0.684 nan 8.150 nan 0.000 0.497 55 S N 0.403 116.045 115.700 -0.096 0.000 2.546 55 S HA 0.397 4.867 4.470 0.000 0.000 0.290 55 S C 1.395 175.929 174.600 -0.110 0.000 1.290 55 S CA 1.256 59.406 58.200 -0.084 0.000 1.069 55 S CB -0.163 63.006 63.200 -0.051 0.000 0.846 55 S HN 2.377 nan 8.310 nan 0.000 0.495 56 G N 2.781 111.516 108.800 -0.108 0.000 2.141 56 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 56 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 56 G C -0.025 174.772 174.900 -0.171 0.000 0.984 56 G CA -0.027 45.022 45.100 -0.085 0.000 0.660 56 G HN 0.838 nan 8.290 nan 0.000 0.525 57 V N 2.134 121.836 119.914 -0.354 0.000 2.461 57 V HA 0.427 4.547 4.120 0.000 0.000 0.275 57 V C -1.211 174.760 176.094 -0.205 0.000 1.047 57 V CA -1.398 60.545 62.300 -0.595 0.000 0.955 57 V CB 1.299 32.484 31.823 -1.064 0.000 0.988 57 V HN 0.164 nan 8.190 nan 0.000 0.471 58 P HA 0.056 nan 4.420 nan 0.000 0.265 58 P C 0.532 177.883 177.300 0.086 0.000 1.187 58 P CA 0.083 63.270 63.100 0.144 0.000 0.766 58 P CB 0.668 32.531 31.700 0.271 0.000 0.820 59 A N 2.975 125.839 122.820 0.072 0.000 2.121 59 A HA -0.169 4.152 4.320 0.000 0.000 0.218 59 A C 1.621 179.222 177.584 0.028 0.000 1.154 59 A CA 0.976 53.036 52.037 0.038 0.000 0.679 59 A CB -1.264 17.759 19.000 0.038 0.000 0.795 59 A HN 0.787 nan 8.150 nan 0.000 0.458 60 H N -2.406 116.653 119.070 -0.018 0.000 2.562 60 H HA 0.114 4.670 4.556 0.000 0.000 0.272 60 H C -0.750 174.432 175.328 -0.244 0.000 1.019 60 H CA -0.064 55.903 56.048 -0.135 0.000 1.160 60 H CB -0.552 29.100 29.762 -0.183 0.000 1.334 60 H HN 0.353 nan 8.280 nan 0.000 0.611 61 F N 2.294 122.064 119.950 -0.301 0.000 2.410 61 F HA 0.354 4.881 4.527 0.000 0.000 0.349 61 F C 0.901 176.595 175.800 -0.177 0.000 1.117 61 F CA -0.769 57.081 58.000 -0.250 0.000 1.104 61 F CB 1.204 40.035 39.000 -0.281 0.000 1.122 61 F HN 0.117 nan 8.300 nan 0.000 0.483 62 R N 2.028 122.536 120.500 0.013 0.000 2.670 62 R HA 0.842 5.182 4.340 0.000 0.000 0.289 62 R C -0.949 175.317 176.300 -0.057 0.000 0.965 62 R CA -0.714 55.370 56.100 -0.026 0.000 0.899 62 R CB 1.873 32.152 30.300 -0.036 0.000 1.173 62 R HN 0.786 nan 8.270 nan 0.000 0.456 63 G N 1.090 109.869 108.800 -0.036 0.000 2.643 63 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 63 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 63 G C -1.298 173.641 174.900 0.064 0.000 1.387 63 G CA -0.312 44.786 45.100 -0.002 0.000 0.982 63 G HN 0.814 nan 8.290 nan 0.000 0.501 64 S N 0.300 116.075 115.700 0.126 0.000 2.672 64 S HA 0.966 5.436 4.470 0.000 0.000 0.271 64 S C -0.159 174.541 174.600 0.167 0.000 1.171 64 S CA 0.115 58.387 58.200 0.119 0.000 0.817 64 S CB 1.644 64.866 63.200 0.036 0.000 1.150 64 S HN 2.599 nan 8.310 nan 0.000 0.478 65 G N -0.258 108.536 108.800 -0.009 0.000 2.340 65 G HA2 0.481 4.441 3.960 0.000 0.000 0.527 65 G HA3 0.481 4.441 3.960 0.000 0.000 0.527 65 G C -0.735 173.797 174.900 -0.614 0.000 1.381 65 G CA 0.148 45.022 45.100 -0.377 0.000 1.001 65 G HN 2.122 nan 8.290 nan 0.000 0.626 66 S N -0.981 114.125 115.700 -0.991 0.000 2.558 66 S HA 0.775 5.246 4.470 0.000 0.000 0.277 66 S C 1.010 175.369 174.600 -0.402 0.000 1.143 66 S CA 1.198 59.091 58.200 -0.511 0.000 0.865 66 S CB 0.984 64.068 63.200 -0.193 0.000 1.102 66 S HN 3.052 nan 8.310 nan 0.000 0.454 67 G N 2.883 111.651 108.800 -0.053 0.000 3.377 67 G HA2 -0.338 3.622 3.960 0.000 0.000 0.304 67 G HA3 -0.338 3.622 3.960 0.000 0.000 0.304 67 G C 0.815 175.815 174.900 0.166 0.000 1.366 67 G CA 1.476 46.599 45.100 0.039 0.000 1.020 67 G HN 2.163 nan 8.290 nan 0.000 0.621 68 T N -3.255 111.358 114.554 0.098 0.000 3.087 68 T HA 0.629 4.979 4.350 0.000 0.000 0.283 68 T C 0.436 175.248 174.700 0.187 0.000 0.956 68 T CA 1.277 63.485 62.100 0.180 0.000 0.894 68 T CB 0.801 69.723 68.868 0.089 0.000 1.160 68 T HN 1.261 nan 8.240 nan 0.000 0.532 69 S N 0.837 116.550 115.700 0.020 0.000 2.498 69 S HA 0.751 5.221 4.470 0.000 0.000 0.317 69 S C -1.844 172.661 174.600 -0.159 0.000 1.090 69 S CA -0.544 57.668 58.200 0.020 0.000 1.089 69 S CB 0.499 63.684 63.200 -0.026 0.000 0.997 69 S HN 0.382 nan 8.310 nan 0.000 0.470 70 Y N 1.413 121.795 120.300 0.137 0.000 2.524 70 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 70 Y C 0.101 176.193 175.900 0.319 0.000 1.005 70 Y CA -0.708 57.524 58.100 0.220 0.000 1.025 70 Y CB 2.279 40.884 38.460 0.241 0.000 1.275 70 Y HN 0.626 nan 8.280 nan 0.000 0.460 71 S N 2.616 118.571 115.700 0.425 0.000 2.536 71 S HA 0.691 5.161 4.470 0.000 0.000 0.271 71 S C -1.872 172.701 174.600 -0.046 0.000 1.134 71 S CA -0.841 57.491 58.200 0.220 0.000 0.897 71 S CB 1.454 64.707 63.200 0.088 0.000 1.094 71 S HN 0.808 nan 8.310 nan 0.000 0.473 72 L N 2.596 123.534 121.223 -0.476 0.000 2.325 72 L HA 0.814 5.154 4.340 0.000 0.000 0.279 72 L C -0.950 175.720 176.870 -0.333 0.000 1.054 72 L CA 0.087 54.536 54.840 -0.651 0.000 0.804 72 L CB 1.731 43.039 42.059 -1.251 0.000 1.200 72 L HN 0.930 nan 8.230 nan 0.000 0.436 73 T N 5.841 120.264 114.554 -0.218 0.000 2.921 73 T HA 0.531 4.881 4.350 0.000 0.000 0.297 73 T C -0.469 174.150 174.700 -0.135 0.000 1.013 73 T CA -0.220 61.796 62.100 -0.140 0.000 0.990 73 T CB 1.311 70.125 68.868 -0.091 0.000 1.023 73 T HN 0.420 nan 8.240 nan 0.000 0.447 74 I N 2.523 123.002 120.570 -0.153 0.000 2.464 74 I HA 0.267 4.437 4.170 0.000 0.000 0.277 74 I C 0.137 176.195 176.117 -0.098 0.000 1.040 74 I CA -0.672 60.502 61.300 -0.209 0.000 1.153 74 I CB 1.271 39.110 38.000 -0.268 0.000 1.274 74 I HN 0.505 nan 8.210 nan 0.000 0.469 75 S N 4.591 120.254 115.700 -0.062 0.000 2.455 75 S HA 0.448 4.919 4.470 0.000 0.000 0.278 75 S C 0.720 175.281 174.600 -0.065 0.000 1.216 75 S CA -0.259 57.914 58.200 -0.045 0.000 1.055 75 S CB 0.881 64.063 63.200 -0.029 0.000 0.939 75 S HN 1.024 nan 8.310 nan 0.000 0.494 76 G N 3.249 111.994 108.800 -0.091 0.000 2.684 76 G HA2 -0.206 3.754 3.960 0.000 0.000 0.229 76 G HA3 -0.206 3.754 3.960 0.000 0.000 0.229 76 G C -0.327 174.454 174.900 -0.198 0.000 0.927 76 G CA -0.344 44.668 45.100 -0.146 0.000 1.147 76 G HN 0.744 nan 8.290 nan 0.000 0.402 77 M N 1.367 120.895 119.600 -0.120 0.000 2.249 77 M HA 0.568 5.048 4.480 0.000 0.000 0.340 77 M C 0.370 176.606 176.300 -0.106 0.000 1.166 77 M CA 0.711 55.960 55.300 -0.084 0.000 1.115 77 M CB 0.254 32.830 32.600 -0.041 0.000 1.606 77 M HN 0.554 nan 8.290 nan 0.000 0.448 78 E N 2.818 122.991 120.200 -0.045 0.000 2.317 78 E HA 0.598 4.948 4.350 0.000 0.000 0.270 78 E C 0.298 176.922 176.600 0.039 0.000 0.885 78 E CA -0.333 56.052 56.400 -0.025 0.000 0.760 78 E CB 1.641 31.315 29.700 -0.044 0.000 1.227 78 E HN 0.865 nan 8.360 nan 0.000 0.434 79 A N 2.318 125.146 122.820 0.015 0.000 1.873 79 A HA -0.279 4.041 4.320 0.000 0.000 0.218 79 A C 1.623 179.232 177.584 0.042 0.000 1.193 79 A CA 1.995 54.039 52.037 0.011 0.000 0.629 79 A CB -0.568 18.426 19.000 -0.011 0.000 0.826 79 A HN 0.764 nan 8.150 nan 0.000 0.447 80 E N -0.235 120.007 120.200 0.069 0.000 2.333 80 E HA -0.159 4.192 4.350 0.000 0.000 0.198 80 E C 0.811 177.494 176.600 0.138 0.000 1.007 80 E CA 0.973 57.427 56.400 0.090 0.000 0.845 80 E CB -0.153 29.620 29.700 0.121 0.000 0.766 80 E HN 0.554 nan 8.360 nan 0.000 0.507 81 D N 0.377 120.900 120.400 0.204 0.000 2.355 81 D HA 0.029 4.669 4.640 0.000 0.000 0.218 81 D C 0.167 176.623 176.300 0.259 0.000 1.004 81 D CA 0.266 54.468 54.000 0.336 0.000 0.880 81 D CB 0.039 41.068 40.800 0.382 0.000 0.911 81 D HN 0.077 nan 8.370 nan 0.000 0.528 82 A N 0.615 123.509 122.820 0.123 0.000 2.444 82 A HA 0.562 4.882 4.320 0.000 0.000 0.273 82 A C 0.360 177.924 177.584 -0.033 0.000 1.136 82 A CA 0.309 52.385 52.037 0.066 0.000 0.799 82 A CB 0.018 19.031 19.000 0.022 0.000 1.081 82 A HN 0.183 nan 8.150 nan 0.000 0.509 83 A N 2.181 124.940 122.820 -0.101 0.000 2.457 83 A HA 0.758 5.078 4.320 0.000 0.000 0.305 83 A C -0.318 177.031 177.584 -0.392 0.000 1.110 83 A CA -0.397 51.463 52.037 -0.296 0.000 0.616 83 A CB 0.189 18.890 19.000 -0.499 0.000 1.371 83 A HN 0.843 nan 8.150 nan 0.000 0.525 84 T N 1.100 115.384 114.554 -0.452 0.000 2.767 84 T HA 0.617 4.967 4.350 0.000 0.000 0.284 84 T C -1.338 173.021 174.700 -0.568 0.000 0.973 84 T CA 0.362 62.222 62.100 -0.399 0.000 0.996 84 T CB 0.120 68.836 68.868 -0.253 0.000 0.927 84 T HN 0.347 nan 8.240 nan 0.000 0.456 85 Y N 1.718 121.904 120.300 -0.189 0.000 2.364 85 Y HA 0.537 5.088 4.550 0.000 0.000 0.340 85 Y C -0.555 175.323 175.900 -0.035 0.000 0.975 85 Y CA -1.110 56.993 58.100 0.005 0.000 1.089 85 Y CB 1.360 39.885 38.460 0.109 0.000 1.192 85 Y HN 0.586 nan 8.280 nan 0.000 0.454 86 Y N 1.698 122.329 120.300 0.552 0.000 2.409 86 Y HA 0.499 5.050 4.550 0.000 0.000 0.343 86 Y C 0.059 176.213 175.900 0.424 0.000 0.973 86 Y CA -1.465 56.904 58.100 0.448 0.000 1.064 86 Y CB 1.283 39.953 38.460 0.352 0.000 1.207 86 Y HN 0.718 nan 8.280 nan 0.000 0.452 87 c N 2.232 120.899 118.600 0.113 0.000 2.405 87 c HA 0.746 5.316 4.570 0.000 0.000 0.365 87 c C -0.392 173.546 174.090 -0.252 0.000 1.233 87 c CA -0.571 55.393 56.329 -0.609 0.000 2.230 87 c CB 1.052 42.719 42.510 -1.404 0.000 2.443 87 c HN 0.847 nan 8.230 nan 0.000 0.556 88 Q N 1.778 121.365 119.800 -0.356 0.000 2.379 88 Q HA 0.571 4.911 4.340 0.000 0.000 0.278 88 Q C -1.401 174.395 176.000 -0.340 0.000 1.068 88 Q CA -0.029 55.506 55.803 -0.447 0.000 0.816 88 Q CB 2.531 30.924 28.738 -0.575 0.000 1.387 88 Q HN 1.035 nan 8.270 nan 0.000 0.413 89 Q N 1.272 120.868 119.800 -0.340 0.000 2.528 89 Q HA 0.611 4.951 4.340 0.000 0.000 0.289 89 Q C -0.946 175.022 176.000 -0.053 0.000 1.091 89 Q CA -0.530 55.130 55.803 -0.239 0.000 0.797 89 Q CB 1.485 30.034 28.738 -0.315 0.000 1.466 89 Q HN 0.686 nan 8.270 nan 0.000 0.436 90 W N 0.542 121.677 121.300 -0.274 0.000 0.803 90 W HA 0.322 4.983 4.660 0.001 0.000 0.155 90 W C 0.010 176.433 176.519 -0.161 0.000 0.662 90 W CA -0.235 57.030 57.345 -0.134 0.000 0.664 90 W CB -0.102 29.369 29.460 0.019 0.000 0.754 90 W HN 0.715 nan 8.180 nan 0.000 0.378 91 S N 0.553 116.099 115.700 -0.257 0.000 2.423 91 S HA -0.112 4.358 4.470 0.000 0.000 0.238 91 S C 0.946 175.509 174.600 -0.060 0.000 1.028 91 S CA 1.638 59.681 58.200 -0.262 0.000 1.000 91 S CB 0.044 63.015 63.200 -0.381 0.000 0.797 91 S HN 0.124 nan 8.310 nan 0.000 0.487 92 S N 0.176 115.891 115.700 0.024 0.000 2.599 92 S HA 0.442 4.912 4.470 0.000 0.000 0.287 92 S C -0.662 174.061 174.600 0.205 0.000 1.105 92 S CA -0.872 57.377 58.200 0.081 0.000 0.899 92 S CB 1.695 64.910 63.200 0.025 0.000 1.100 92 S HN 0.339 nan 8.310 nan 0.000 0.482 93 N N 2.249 121.061 118.700 0.187 0.000 2.472 93 N HA 0.501 5.241 4.740 0.000 0.000 0.277 93 N C -2.327 173.223 175.510 0.066 0.000 1.081 93 N CA -1.161 52.002 53.050 0.190 0.000 0.973 93 N CB 0.602 39.210 38.487 0.201 0.000 1.105 93 N HN 0.323 nan 8.380 nan 0.000 0.470 94 P HA 0.395 nan 4.420 nan 0.000 0.282 94 P C -2.868 174.332 177.300 -0.167 0.000 1.259 94 P CA -1.592 61.466 63.100 -0.070 0.000 0.826 94 P CB 0.474 32.123 31.700 -0.084 0.000 1.064 95 P HA 0.142 nan 4.420 nan 0.000 0.268 95 P C -0.184 176.917 177.300 -0.331 0.000 1.204 95 P CA 0.353 63.136 63.100 -0.530 0.000 0.768 95 P CB 0.190 31.284 31.700 -1.011 0.000 0.842 96 T N -0.392 113.980 114.554 -0.303 0.000 2.916 96 T HA 0.735 5.085 4.350 0.000 0.000 0.292 96 T C -0.884 173.606 174.700 -0.350 0.000 1.064 96 T CA -0.653 61.326 62.100 -0.201 0.000 1.011 96 T CB 0.939 69.745 68.868 -0.103 0.000 1.152 96 T HN 0.021 nan 8.240 nan 0.000 0.510 97 F N 0.035 119.917 119.950 -0.113 0.000 2.532 97 F HA 0.671 5.198 4.527 0.000 0.000 0.321 97 F C 1.208 176.999 175.800 -0.016 0.000 1.089 97 F CA -0.549 57.400 58.000 -0.085 0.000 0.926 97 F CB 1.890 40.803 39.000 -0.146 0.000 1.168 97 F HN 1.043 nan 8.300 nan 0.000 0.459 98 G N 0.339 109.269 108.800 0.218 0.000 2.712 98 G HA2 0.187 4.147 3.960 0.000 0.000 0.258 98 G HA3 0.187 4.147 3.960 0.000 0.000 0.258 98 G C 0.535 175.653 174.900 0.364 0.000 1.241 98 G CA -0.336 44.897 45.100 0.222 0.000 0.923 98 G HN 0.629 nan 8.290 nan 0.000 0.548 99 S N -0.827 115.044 115.700 0.284 0.000 2.556 99 S HA 0.437 4.907 4.470 0.000 0.000 0.216 99 S C 0.868 175.626 174.600 0.262 0.000 0.970 99 S CA 0.883 59.257 58.200 0.290 0.000 0.912 99 S CB -0.330 62.965 63.200 0.159 0.000 0.790 99 S HN 1.851 nan 8.310 nan 0.000 0.504 100 G N 0.541 109.379 108.800 0.064 0.000 2.712 100 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 100 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 100 G C -0.670 174.141 174.900 -0.147 0.000 1.181 100 G CA -0.770 44.037 45.100 -0.489 0.000 0.762 100 G HN 0.137 nan 8.290 nan 0.000 0.641 101 T N 2.320 116.809 114.554 -0.107 0.000 2.833 101 T HA 0.417 4.767 4.350 0.000 0.000 0.297 101 T C 0.365 175.062 174.700 -0.006 0.000 1.015 101 T CA -0.587 61.525 62.100 0.020 0.000 0.963 101 T CB 1.335 70.277 68.868 0.122 0.000 0.955 101 T HN 0.624 nan 8.240 nan 0.000 0.449 102 K N 3.823 124.210 120.400 -0.023 0.000 2.278 102 K HA 0.235 4.555 4.320 0.000 0.000 0.289 102 K C -0.553 176.066 176.600 0.031 0.000 1.080 102 K CA -0.489 55.785 56.287 -0.022 0.000 0.934 102 K CB 0.124 32.616 32.500 -0.013 0.000 1.093 102 K HN 0.396 nan 8.250 nan 0.000 0.459 103 L N 4.440 125.696 121.223 0.055 0.000 2.257 103 L HA 0.245 4.585 4.340 0.000 0.000 0.290 103 L C -0.318 176.593 176.870 0.069 0.000 1.044 103 L CA 0.106 55.007 54.840 0.102 0.000 0.810 103 L CB 1.071 43.262 42.059 0.220 0.000 1.193 103 L HN 0.535 nan 8.230 nan 0.000 0.425 104 E N 4.229 124.472 120.200 0.070 0.000 2.214 104 E HA 0.278 4.629 4.350 0.000 0.000 0.274 104 E C -1.202 175.435 176.600 0.062 0.000 0.977 104 E CA -0.926 55.515 56.400 0.068 0.000 0.827 104 E CB 2.055 31.821 29.700 0.110 0.000 1.130 104 E HN 0.642 nan 8.360 nan 0.000 0.394 105 I N 3.397 123.986 120.570 0.032 0.000 2.428 105 I HA 0.209 4.379 4.170 0.000 0.000 0.296 105 I C -0.323 175.784 176.117 -0.017 0.000 0.985 105 I CA -0.380 60.922 61.300 0.003 0.000 1.260 105 I CB 0.999 38.985 38.000 -0.023 0.000 1.389 105 I HN 0.383 nan 8.210 nan 0.000 0.484 106 N N 6.255 124.932 118.700 -0.039 0.000 2.466 106 N HA 0.601 5.341 4.740 0.000 0.000 0.294 106 N C -0.946 174.424 175.510 -0.234 0.000 1.129 106 N CA -0.474 52.525 53.050 -0.085 0.000 0.931 106 N CB 1.712 40.202 38.487 0.005 0.000 1.193 106 N HN 0.659 nan 8.380 nan 0.000 0.500 107 R N -0.609 119.607 120.500 -0.473 0.000 2.762 107 R HA 0.695 5.036 4.340 0.000 0.000 0.271 107 R C -1.188 174.908 176.300 -0.341 0.000 1.038 107 R CA -0.949 54.884 56.100 -0.445 0.000 0.906 107 R CB 0.213 30.200 30.300 -0.521 0.000 1.259 107 R HN 0.366 nan 8.270 nan 0.000 0.457 108 A N 1.079 123.808 122.820 -0.151 0.000 2.483 108 A HA 0.209 4.529 4.320 0.000 0.000 0.238 108 A C -0.618 177.058 177.584 0.152 0.000 1.070 108 A CA -0.062 51.983 52.037 0.013 0.000 0.770 108 A CB -0.217 18.794 19.000 0.018 0.000 1.008 108 A HN 0.644 nan 8.150 nan 0.000 0.497 109 D N 0.680 121.250 120.400 0.282 0.000 2.443 109 D HA 0.406 5.046 4.640 0.000 0.000 0.239 109 D C 0.181 176.652 176.300 0.285 0.000 1.136 109 D CA 1.073 55.307 54.000 0.390 0.000 0.879 109 D CB 0.810 41.782 40.800 0.287 0.000 1.195 109 D HN 0.477 nan 8.370 nan 0.000 0.443 110 T N -0.449 114.301 114.554 0.327 0.000 2.956 110 T HA 0.591 4.941 4.350 0.000 0.000 0.312 110 T C -1.001 173.777 174.700 0.130 0.000 1.151 110 T CA -0.737 61.483 62.100 0.199 0.000 1.024 110 T CB 1.021 69.979 68.868 0.150 0.000 1.140 110 T HN 0.376 nan 8.240 nan 0.000 0.473 111 A N 5.720 128.590 122.820 0.083 0.000 2.483 111 A HA 0.594 4.914 4.320 0.000 0.000 0.238 111 A C -2.192 175.391 177.584 -0.002 0.000 1.070 111 A CA -0.878 51.165 52.037 0.010 0.000 0.770 111 A CB -0.302 18.717 19.000 0.032 0.000 1.008 111 A HN 0.679 nan 8.150 nan 0.000 0.497 112 P HA 0.220 nan 4.420 nan 0.000 0.274 112 P C -0.580 176.719 177.300 -0.002 0.000 1.231 112 P CA -0.007 63.072 63.100 -0.035 0.000 0.790 112 P CB 0.650 32.197 31.700 -0.256 0.000 0.951 113 T N 1.192 115.772 114.554 0.044 0.000 2.770 113 T HA 0.307 4.657 4.350 0.000 0.000 0.297 113 T C 0.054 174.783 174.700 0.048 0.000 0.997 113 T CA -0.415 61.710 62.100 0.042 0.000 0.949 113 T CB 0.293 69.197 68.868 0.060 0.000 0.941 113 T HN 0.078 nan 8.240 nan 0.000 0.457 114 V N 3.923 123.845 119.914 0.013 0.000 2.350 114 V HA 0.440 4.561 4.120 0.000 0.000 0.276 114 V C 0.129 176.225 176.094 0.004 0.000 1.028 114 V CA -0.627 61.673 62.300 -0.000 0.000 0.860 114 V CB 1.024 32.807 31.823 -0.065 0.000 0.990 114 V HN 0.946 nan 8.190 nan 0.000 0.453 115 S N 6.048 121.784 115.700 0.060 0.000 2.473 115 S HA 0.699 5.169 4.470 0.000 0.000 0.307 115 S C -0.466 173.995 174.600 -0.233 0.000 1.094 115 S CA -0.445 57.713 58.200 -0.070 0.000 1.070 115 S CB 2.003 65.312 63.200 0.181 0.000 1.019 115 S HN 0.668 nan 8.310 nan 0.000 0.480 116 I N 2.722 123.008 120.570 -0.474 0.000 2.562 116 I HA 0.648 4.819 4.170 0.000 0.000 0.301 116 I C -1.844 173.836 176.117 -0.729 0.000 1.003 116 I CA -1.209 59.899 61.300 -0.320 0.000 1.127 116 I CB 1.020 39.048 38.000 0.047 0.000 1.304 116 I HN 0.574 nan 8.210 nan 0.000 0.446 117 F N 6.553 126.482 119.950 -0.034 0.000 2.579 117 F HA 0.466 4.993 4.527 0.000 0.000 0.325 117 F C -2.276 173.385 175.800 -0.232 0.000 1.162 117 F CA -2.161 55.740 58.000 -0.165 0.000 0.946 117 F CB 1.228 40.137 39.000 -0.152 0.000 1.211 117 F HN 0.250 nan 8.300 nan 0.000 0.447 118 P HA 0.032 nan 4.420 nan 0.000 0.266 118 P C -2.481 174.681 177.300 -0.230 0.000 1.193 118 P CA -0.699 62.091 63.100 -0.516 0.000 0.770 118 P CB -0.035 31.215 31.700 -0.749 0.000 0.836 119 P HA -0.030 nan 4.420 nan 0.000 0.258 119 P C -0.053 177.128 177.300 -0.198 0.000 1.187 119 P CA 0.344 63.255 63.100 -0.316 0.000 0.767 119 P CB -0.138 31.202 31.700 -0.599 0.000 0.770 120 S N 1.922 117.539 115.700 -0.139 0.000 2.558 120 S HA -0.018 4.452 4.470 0.000 0.000 0.293 120 S C 1.422 175.974 174.600 -0.079 0.000 1.292 120 S CA 0.166 58.311 58.200 -0.093 0.000 1.063 120 S CB 0.160 63.311 63.200 -0.081 0.000 0.831 120 S HN 0.469 nan 8.310 nan 0.000 0.499 121 S N 2.456 118.126 115.700 -0.050 0.000 2.383 121 S HA -0.199 4.271 4.470 0.000 0.000 0.229 121 S C 1.434 176.017 174.600 -0.029 0.000 1.030 121 S CA 1.250 59.432 58.200 -0.029 0.000 1.002 121 S CB -0.699 62.493 63.200 -0.012 0.000 0.829 121 S HN 0.880 nan 8.310 nan 0.000 0.467 122 E N 1.461 121.641 120.200 -0.034 0.000 2.051 122 E HA -0.227 4.124 4.350 0.000 0.000 0.192 122 E C 2.349 178.928 176.600 -0.035 0.000 0.991 122 E CA 1.215 57.598 56.400 -0.029 0.000 0.799 122 E CB -0.266 29.416 29.700 -0.030 0.000 0.748 122 E HN 0.720 nan 8.360 nan 0.000 0.449 123 Q N 1.135 120.905 119.800 -0.051 0.000 2.061 123 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 123 Q C 2.251 178.217 176.000 -0.057 0.000 0.984 123 Q CA 1.199 56.966 55.803 -0.060 0.000 0.846 123 Q CB -0.129 28.558 28.738 -0.086 0.000 0.902 123 Q HN 0.286 nan 8.270 nan 0.000 0.421 124 L N 0.259 121.445 121.223 -0.062 0.000 2.261 124 L HA -0.176 4.164 4.340 0.000 0.000 0.216 124 L C 2.118 178.981 176.870 -0.012 0.000 1.114 124 L CA 1.326 56.143 54.840 -0.038 0.000 0.777 124 L CB -0.303 41.745 42.059 -0.018 0.000 0.910 124 L HN 0.273 nan 8.230 nan 0.000 0.440 125 T N -1.915 112.630 114.554 -0.015 0.000 3.088 125 T HA -0.025 4.325 4.350 0.000 0.000 0.259 125 T C 1.527 176.222 174.700 -0.009 0.000 1.122 125 T CA 0.761 62.857 62.100 -0.007 0.000 1.095 125 T CB 0.070 68.933 68.868 -0.007 0.000 0.930 125 T HN 0.219 nan 8.240 nan 0.000 0.508 126 S N 0.256 115.946 115.700 -0.017 0.000 2.574 126 S HA 0.446 4.916 4.470 0.000 0.000 0.242 126 S C 1.768 176.359 174.600 -0.015 0.000 0.982 126 S CA 0.094 58.285 58.200 -0.016 0.000 0.977 126 S CB 0.259 63.446 63.200 -0.021 0.000 0.814 126 S HN 0.625 nan 8.310 nan 0.000 0.464 127 G N 1.445 110.239 108.800 -0.010 0.000 2.284 127 G HA2 -0.242 3.719 3.960 0.000 0.000 0.261 127 G HA3 -0.242 3.719 3.960 0.000 0.000 0.261 127 G C 0.470 175.361 174.900 -0.014 0.000 0.997 127 G CA -0.097 45.000 45.100 -0.005 0.000 0.621 127 G HN 0.854 nan 8.290 nan 0.000 0.534 128 G N -0.453 108.328 108.800 -0.032 0.000 2.572 128 G HA2 0.717 4.678 3.960 0.000 0.000 0.261 128 G HA3 0.717 4.678 3.960 0.000 0.000 0.261 128 G C -0.043 174.806 174.900 -0.086 0.000 1.197 128 G CA 0.410 45.478 45.100 -0.053 0.000 0.870 128 G HN 1.780 nan 8.290 nan 0.000 0.548 129 A N 0.424 123.168 122.820 -0.126 0.000 2.579 129 A HA 0.609 4.929 4.320 0.000 0.000 0.288 129 A C -0.360 177.069 177.584 -0.258 0.000 1.079 129 A CA -0.451 51.443 52.037 -0.237 0.000 0.889 129 A CB 0.817 19.661 19.000 -0.261 0.000 1.439 129 A HN 0.753 nan 8.150 nan 0.000 0.399 130 S N 0.987 116.535 115.700 -0.254 0.000 2.449 130 S HA 0.631 5.101 4.470 0.000 0.000 0.310 130 S C -0.040 174.406 174.600 -0.258 0.000 1.096 130 S CA -0.539 57.522 58.200 -0.231 0.000 1.095 130 S CB 1.512 64.617 63.200 -0.158 0.000 1.007 130 S HN 0.776 nan 8.310 nan 0.000 0.474 131 V N 3.509 123.250 119.914 -0.288 0.000 2.394 131 V HA 0.502 4.622 4.120 0.000 0.000 0.282 131 V C -0.139 175.911 176.094 -0.073 0.000 1.031 131 V CA -0.770 61.416 62.300 -0.190 0.000 0.881 131 V CB 1.262 32.939 31.823 -0.243 0.000 0.982 131 V HN 0.649 nan 8.190 nan 0.000 0.451 132 V N 3.232 123.181 119.914 0.058 0.000 2.483 132 V HA 0.496 4.616 4.120 0.000 0.000 0.295 132 V C -0.120 176.050 176.094 0.127 0.000 1.035 132 V CA -0.424 61.881 62.300 0.008 0.000 0.896 132 V CB 1.709 33.392 31.823 -0.234 0.000 0.986 132 V HN 1.019 nan 8.190 nan 0.000 0.447 133 c N 5.576 124.221 118.600 0.074 0.000 2.431 133 c HA 0.732 5.302 4.570 0.000 0.000 0.321 133 c C -1.025 173.030 174.090 -0.058 0.000 1.202 133 c CA -0.562 55.756 56.329 -0.018 0.000 1.398 133 c CB 0.552 42.975 42.510 -0.144 0.000 2.047 133 c HN 0.702 nan 8.230 nan 0.000 0.465 134 F N 6.486 126.508 119.950 0.120 0.000 2.402 134 F HA 0.603 5.130 4.527 0.001 0.000 0.355 134 F C -0.165 175.652 175.800 0.028 0.000 1.123 134 F CA -1.103 56.958 58.000 0.101 0.000 1.021 134 F CB 1.336 40.455 39.000 0.198 0.000 1.160 134 F HN 0.194 nan 8.300 nan 0.000 0.451 135 L N 4.934 126.285 121.223 0.213 0.000 2.298 135 L HA 0.466 4.807 4.340 0.000 0.000 0.284 135 L C -0.534 176.476 176.870 0.234 0.000 1.013 135 L CA -0.507 54.376 54.840 0.071 0.000 0.824 135 L CB 0.912 42.854 42.059 -0.195 0.000 1.221 135 L HN 0.483 nan 8.230 nan 0.000 0.418 136 N N 2.952 121.785 118.700 0.221 0.000 2.258 136 N HA 0.289 5.030 4.740 0.000 0.000 0.299 136 N C -0.501 175.149 175.510 0.234 0.000 1.047 136 N CA -0.690 52.493 53.050 0.221 0.000 0.814 136 N CB 1.675 40.218 38.487 0.092 0.000 1.413 136 N HN 0.460 nan 8.380 nan 0.000 0.478 137 N N 0.077 118.885 118.700 0.180 0.000 2.641 137 N HA -0.218 4.522 4.740 0.000 0.000 0.267 137 N C -1.246 174.375 175.510 0.184 0.000 1.087 137 N CA 0.668 53.781 53.050 0.105 0.000 0.731 137 N CB -1.633 36.891 38.487 0.062 0.000 0.886 137 N HN 0.488 nan 8.380 nan 0.000 0.547 138 F N -1.783 118.218 119.950 0.084 0.000 2.579 138 F HA 0.857 5.385 4.527 0.000 0.000 0.324 138 F C -0.505 175.447 175.800 0.253 0.000 1.058 138 F CA -1.581 56.437 58.000 0.029 0.000 0.944 138 F CB 1.409 40.281 39.000 -0.213 0.000 1.245 138 F HN 0.051 nan 8.300 nan 0.000 0.477 139 Y N 2.738 123.175 120.300 0.229 0.000 2.479 139 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 139 Y C -2.927 173.269 175.900 0.492 0.000 1.055 139 Y CA -2.315 55.964 58.100 0.297 0.000 1.023 139 Y CB 2.657 41.225 38.460 0.180 0.000 1.287 139 Y HN 0.536 nan 8.280 nan 0.000 0.447 140 P HA 0.164 nan 4.420 nan 0.000 0.293 140 P C -0.095 177.053 177.300 -0.254 0.000 1.304 140 P CA -0.185 62.364 63.100 -0.919 0.000 0.767 140 P CB 1.383 32.623 31.700 -0.766 0.000 1.247 141 K N -0.396 119.674 120.400 -0.549 0.000 2.097 141 K HA -0.160 4.161 4.320 0.000 0.000 0.206 141 K C 0.406 176.988 176.600 -0.029 0.000 1.049 141 K CA 1.141 57.050 56.287 -0.629 0.000 0.933 141 K CB -0.677 31.093 32.500 -1.217 0.000 0.717 141 K HN 0.365 nan 8.250 nan 0.000 0.442 142 D N 0.931 121.278 120.400 -0.088 0.000 2.451 142 D HA 0.063 4.704 4.640 0.000 0.000 0.254 142 D C -0.796 175.606 176.300 0.171 0.000 1.204 142 D CA 0.599 54.602 54.000 0.005 0.000 0.896 142 D CB 0.170 40.917 40.800 -0.088 0.000 1.136 142 D HN 0.230 nan 8.370 nan 0.000 0.499 143 I N 3.084 123.822 120.570 0.281 0.000 3.004 143 I HA 0.361 4.531 4.170 0.000 0.000 0.305 143 I C -1.623 174.588 176.117 0.157 0.000 1.312 143 I CA -0.835 60.592 61.300 0.211 0.000 0.992 143 I CB 1.952 40.014 38.000 0.103 0.000 1.282 143 I HN 0.298 nan 8.210 nan 0.000 0.449 144 N N 4.604 123.323 118.700 0.032 0.000 2.260 144 N HA 0.508 5.248 4.740 0.000 0.000 0.293 144 N C -2.142 173.318 175.510 -0.083 0.000 1.058 144 N CA -0.291 52.765 53.050 0.011 0.000 0.824 144 N CB 2.765 41.263 38.487 0.017 0.000 1.551 144 N HN 0.311 nan 8.380 nan 0.000 0.475 145 V N 3.176 123.024 119.914 -0.109 0.000 2.409 145 V HA 0.370 4.490 4.120 0.000 0.000 0.291 145 V C 0.030 175.995 176.094 -0.216 0.000 1.020 145 V CA -0.739 61.420 62.300 -0.234 0.000 0.848 145 V CB 1.579 33.202 31.823 -0.335 0.000 0.990 145 V HN 0.534 nan 8.190 nan 0.000 0.430 146 K N 4.250 124.508 120.400 -0.236 0.000 2.213 146 K HA 0.386 4.706 4.320 0.000 0.000 0.270 146 K C -1.447 175.037 176.600 -0.195 0.000 1.002 146 K CA -0.515 55.689 56.287 -0.137 0.000 0.868 146 K CB 1.033 33.486 32.500 -0.080 0.000 1.093 146 K HN 0.632 nan 8.250 nan 0.000 0.454 147 W N 3.638 124.920 121.300 -0.029 0.000 2.469 147 W HA 0.344 5.005 4.660 0.001 0.000 0.320 147 W C -0.119 176.370 176.519 -0.050 0.000 1.086 147 W CA -0.642 56.686 57.345 -0.029 0.000 1.211 147 W CB 1.378 30.831 29.460 -0.013 0.000 1.298 147 W HN 0.259 nan 8.180 nan 0.000 0.525 148 K N 4.227 124.765 120.400 0.230 0.000 2.507 148 K HA 0.500 4.820 4.320 0.000 0.000 0.251 148 K C -1.036 175.533 176.600 -0.051 0.000 0.943 148 K CA -0.743 55.575 56.287 0.051 0.000 0.794 148 K CB 2.004 34.498 32.500 -0.010 0.000 1.188 148 K HN 0.349 nan 8.250 nan 0.000 0.428 149 I N 3.004 123.462 120.570 -0.186 0.000 2.354 149 I HA 0.142 4.312 4.170 0.000 0.000 0.286 149 I C -0.472 175.436 176.117 -0.348 0.000 1.007 149 I CA -0.486 60.542 61.300 -0.453 0.000 1.167 149 I CB 1.231 38.859 38.000 -0.620 0.000 1.320 149 I HN 0.675 nan 8.210 nan 0.000 0.458 150 D N 5.598 125.813 120.400 -0.308 0.000 2.723 150 D HA -0.197 4.443 4.640 0.000 0.000 0.236 150 D C 1.122 177.352 176.300 -0.115 0.000 1.138 150 D CA 1.518 55.413 54.000 -0.175 0.000 0.676 150 D CB -0.821 39.908 40.800 -0.118 0.000 1.069 150 D HN 1.152 nan 8.370 nan 0.000 0.430 151 G N -1.295 107.441 108.800 -0.106 0.000 2.420 151 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 151 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 151 G C 0.407 175.270 174.900 -0.063 0.000 1.117 151 G CA 0.338 45.396 45.100 -0.071 0.000 0.657 151 G HN 0.614 nan 8.290 nan 0.000 0.512 152 S N 1.920 117.574 115.700 -0.076 0.000 2.474 152 S HA 0.466 4.936 4.470 0.000 0.000 0.276 152 S C 0.234 174.801 174.600 -0.055 0.000 1.227 152 S CA -0.116 58.048 58.200 -0.061 0.000 1.050 152 S CB 1.733 64.892 63.200 -0.067 0.000 0.939 152 S HN 0.612 nan 8.310 nan 0.000 0.490 153 E N 2.917 123.103 120.200 -0.023 0.000 2.442 153 E HA 0.004 4.355 4.350 0.000 0.000 0.262 153 E C -0.179 176.427 176.600 0.009 0.000 1.004 153 E CA -0.125 56.281 56.400 0.011 0.000 0.928 153 E CB 0.473 30.184 29.700 0.018 0.000 0.937 153 E HN 0.366 nan 8.360 nan 0.000 0.446 154 R N 2.525 123.053 120.500 0.047 0.000 2.787 154 R HA 0.192 4.532 4.340 0.000 0.000 0.271 154 R C 0.158 176.502 176.300 0.073 0.000 0.993 154 R CA -0.441 55.676 56.100 0.029 0.000 0.993 154 R CB 1.500 31.795 30.300 -0.009 0.000 1.155 154 R HN 0.713 nan 8.270 nan 0.000 0.486 155 Q N 0.484 120.310 119.800 0.044 0.000 2.040 155 Q HA 0.118 4.458 4.340 0.000 0.000 0.212 155 Q C -0.769 175.254 176.000 0.038 0.000 0.766 155 Q CA -0.000 55.840 55.803 0.062 0.000 0.967 155 Q CB 0.834 29.603 28.738 0.052 0.000 1.202 155 Q HN 0.401 nan 8.270 nan 0.000 0.446 156 N N -0.861 117.845 118.700 0.010 0.000 2.443 156 N HA 0.400 5.140 4.740 0.000 0.000 0.295 156 N C 0.422 175.913 175.510 -0.032 0.000 1.076 156 N CA 1.478 54.526 53.050 -0.003 0.000 0.919 156 N CB 1.376 39.860 38.487 -0.005 0.000 1.176 156 N HN 0.246 nan 8.380 nan 0.000 0.487 157 G N 0.732 109.515 108.800 -0.028 0.000 2.184 157 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 157 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 157 G C -0.077 174.773 174.900 -0.083 0.000 0.975 157 G CA 0.544 45.610 45.100 -0.057 0.000 0.642 157 G HN 0.557 nan 8.290 nan 0.000 0.536 158 V N 1.563 121.450 119.914 -0.044 0.000 2.811 158 V HA 0.590 4.711 4.120 0.000 0.000 0.302 158 V C 0.717 176.836 176.094 0.043 0.000 1.063 158 V CA -0.032 62.270 62.300 0.003 0.000 1.088 158 V CB 1.792 33.689 31.823 0.124 0.000 0.982 158 V HN 0.449 nan 8.190 nan 0.000 0.485 159 L N 4.144 125.411 121.223 0.074 0.000 2.596 159 L HA 0.538 4.879 4.340 0.000 0.000 0.265 159 L C -1.381 175.524 176.870 0.058 0.000 0.962 159 L CA -0.219 54.658 54.840 0.060 0.000 0.891 159 L CB 1.797 43.871 42.059 0.025 0.000 1.248 159 L HN 0.698 nan 8.230 nan 0.000 0.410 160 N N 2.081 120.800 118.700 0.031 0.000 2.370 160 N HA 0.602 5.342 4.740 0.000 0.000 0.303 160 N C -1.023 174.412 175.510 -0.125 0.000 1.103 160 N CA -0.340 52.634 53.050 -0.126 0.000 0.848 160 N CB 2.277 40.609 38.487 -0.259 0.000 1.235 160 N HN 0.454 nan 8.380 nan 0.000 0.496 161 S N 0.798 116.333 115.700 -0.275 0.000 2.689 161 S HA 0.419 4.889 4.470 0.000 0.000 0.274 161 S C -1.578 172.984 174.600 -0.064 0.000 1.176 161 S CA -0.714 57.474 58.200 -0.020 0.000 1.014 161 S CB 0.401 63.639 63.200 0.063 0.000 1.071 161 S HN 0.371 nan 8.310 nan 0.000 0.478 162 W N 3.297 124.687 121.300 0.149 0.000 2.512 162 W HA 0.363 5.023 4.660 -0.000 0.000 0.335 162 W C 0.784 177.392 176.519 0.148 0.000 1.088 162 W CA -0.745 56.707 57.345 0.177 0.000 1.236 162 W CB 1.606 31.168 29.460 0.169 0.000 1.307 162 W HN 0.664 nan 8.180 nan 0.000 0.567 163 T N -1.171 113.599 114.554 0.360 0.000 2.847 163 T HA 0.179 4.529 4.350 0.000 0.000 0.279 163 T C -0.007 174.843 174.700 0.251 0.000 0.984 163 T CA -0.729 61.506 62.100 0.224 0.000 0.988 163 T CB 1.583 70.518 68.868 0.111 0.000 1.040 163 T HN 0.173 nan 8.240 nan 0.000 0.528 164 D N 0.375 120.847 120.400 0.120 0.000 2.358 164 D HA 0.113 4.753 4.640 0.000 0.000 0.244 164 D C 0.365 176.570 176.300 -0.159 0.000 1.163 164 D CA -0.212 53.813 54.000 0.041 0.000 0.945 164 D CB 0.688 41.498 40.800 0.017 0.000 1.152 164 D HN 0.617 nan 8.370 nan 0.000 0.451 165 Q N 1.048 120.619 119.800 -0.382 0.000 2.308 165 Q HA -0.104 4.236 4.340 0.000 0.000 0.313 165 Q C -0.425 175.417 176.000 -0.264 0.000 1.075 165 Q CA 0.234 55.716 55.803 -0.535 0.000 0.995 165 Q CB 0.404 28.869 28.738 -0.454 0.000 1.107 165 Q HN 0.252 nan 8.270 nan 0.000 0.380 166 D N 1.249 121.508 120.400 -0.235 0.000 2.488 166 D HA -0.062 4.578 4.640 0.000 0.000 0.238 166 D C 0.709 176.941 176.300 -0.113 0.000 1.138 166 D CA 0.614 54.532 54.000 -0.137 0.000 0.873 166 D CB 0.961 41.693 40.800 -0.113 0.000 1.183 166 D HN 0.561 nan 8.370 nan 0.000 0.458 167 S N 3.246 118.899 115.700 -0.079 0.000 2.453 167 S HA -0.137 4.333 4.470 0.000 0.000 0.231 167 S C 1.611 176.181 174.600 -0.050 0.000 1.005 167 S CA 0.761 58.925 58.200 -0.060 0.000 0.949 167 S CB 0.001 63.175 63.200 -0.043 0.000 0.774 167 S HN 0.595 nan 8.310 nan 0.000 0.510 168 K N 1.857 122.227 120.400 -0.051 0.000 2.056 168 K HA -0.069 4.252 4.320 0.000 0.000 0.205 168 K C 1.373 177.942 176.600 -0.051 0.000 1.035 168 K CA 1.562 57.824 56.287 -0.042 0.000 0.955 168 K CB -0.160 32.320 32.500 -0.035 0.000 0.769 168 K HN 0.470 nan 8.250 nan 0.000 0.447 169 D N -0.872 119.491 120.400 -0.063 0.000 2.398 169 D HA 0.035 4.675 4.640 0.000 0.000 0.210 169 D C -0.281 175.958 176.300 -0.101 0.000 1.094 169 D CA 0.317 54.276 54.000 -0.068 0.000 0.839 169 D CB 0.520 41.290 40.800 -0.049 0.000 0.963 169 D HN 0.171 nan 8.370 nan 0.000 0.506 170 S N -0.792 114.834 115.700 -0.123 0.000 3.635 170 S HA -0.149 4.322 4.470 0.000 0.000 0.328 170 S C 0.242 174.724 174.600 -0.196 0.000 1.135 170 S CA 0.899 58.996 58.200 -0.172 0.000 0.942 170 S CB -2.911 60.189 63.200 -0.166 0.000 0.930 170 S HN 0.820 nan 8.310 nan 0.000 0.512 171 T N -1.215 113.239 114.554 -0.167 0.000 2.841 171 T HA 0.707 5.057 4.350 0.000 0.000 0.283 171 T C -0.192 174.376 174.700 -0.219 0.000 1.000 171 T CA -0.819 61.215 62.100 -0.110 0.000 0.977 171 T CB 1.048 69.904 68.868 -0.019 0.000 0.979 171 T HN 0.169 nan 8.240 nan 0.000 0.446 172 Y N 1.129 121.273 120.300 -0.261 0.000 2.357 172 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 172 Y C 1.096 176.679 175.900 -0.529 0.000 1.260 172 Y CA -0.092 57.779 58.100 -0.383 0.000 1.425 172 Y CB 0.943 39.117 38.460 -0.477 0.000 1.326 172 Y HN 0.731 nan 8.280 nan 0.000 0.580 173 S N 2.921 118.639 115.700 0.030 0.000 2.548 173 S HA 0.554 5.024 4.470 0.000 0.000 0.276 173 S C -1.135 173.681 174.600 0.360 0.000 1.129 173 S CA -0.957 57.410 58.200 0.277 0.000 0.931 173 S CB 1.698 64.982 63.200 0.140 0.000 1.068 173 S HN 0.629 nan 8.310 nan 0.000 0.480 174 M N 2.984 122.834 119.600 0.416 0.000 2.395 174 M HA 0.558 5.038 4.480 0.000 0.000 0.307 174 M C -0.787 175.536 176.300 0.038 0.000 1.091 174 M CA -0.419 54.878 55.300 -0.006 0.000 0.919 174 M CB 1.895 34.235 32.600 -0.434 0.000 1.662 174 M HN 0.722 nan 8.290 nan 0.000 0.440 175 S N 3.070 118.793 115.700 0.037 0.000 2.565 175 S HA 0.651 5.121 4.470 0.000 0.000 0.290 175 S C -0.869 173.734 174.600 0.005 0.000 1.150 175 S CA -0.428 57.877 58.200 0.175 0.000 1.058 175 S CB 1.737 65.136 63.200 0.332 0.000 1.032 175 S HN 0.748 nan 8.310 nan 0.000 0.510 176 S N 1.824 117.557 115.700 0.054 0.000 2.521 176 S HA 0.716 5.186 4.470 0.000 0.000 0.295 176 S C -1.279 173.499 174.600 0.296 0.000 1.098 176 S CA -0.470 57.812 58.200 0.138 0.000 0.999 176 S CB 1.426 64.693 63.200 0.113 0.000 1.034 176 S HN 0.837 nan 8.310 nan 0.000 0.483 177 T N 4.833 119.524 114.554 0.228 0.000 2.985 177 T HA 0.333 4.683 4.350 0.000 0.000 0.315 177 T C -1.060 173.553 174.700 -0.144 0.000 1.001 177 T CA -0.410 61.722 62.100 0.052 0.000 1.016 177 T CB 0.907 69.770 68.868 -0.008 0.000 0.993 177 T HN 0.514 nan 8.240 nan 0.000 0.454 178 L N 4.118 125.028 121.223 -0.523 0.000 2.331 178 L HA 0.592 4.932 4.340 0.000 0.000 0.278 178 L C -0.119 176.516 176.870 -0.392 0.000 1.106 178 L CA 0.516 54.944 54.840 -0.687 0.000 0.824 178 L CB 0.613 41.877 42.059 -1.325 0.000 1.142 178 L HN 0.586 nan 8.230 nan 0.000 0.443 179 T N 6.450 120.850 114.554 -0.257 0.000 2.792 179 T HA 0.685 5.035 4.350 0.000 0.000 0.280 179 T C -0.219 174.402 174.700 -0.131 0.000 0.990 179 T CA -0.390 61.606 62.100 -0.173 0.000 0.960 179 T CB 1.076 69.876 68.868 -0.113 0.000 0.939 179 T HN 0.481 nan 8.240 nan 0.000 0.439 180 L N 1.483 122.641 121.223 -0.108 0.000 2.250 180 L HA 0.637 4.977 4.340 0.000 0.000 0.252 180 L C 0.646 177.504 176.870 -0.020 0.000 1.054 180 L CA -1.314 53.502 54.840 -0.039 0.000 0.856 180 L CB 2.074 44.146 42.059 0.022 0.000 1.443 180 L HN 0.657 nan 8.230 nan 0.000 0.427 181 T N -2.887 111.680 114.554 0.021 0.000 2.828 181 T HA 0.106 4.457 4.350 0.000 0.000 0.290 181 T C 0.779 175.521 174.700 0.069 0.000 1.019 181 T CA -0.579 61.539 62.100 0.031 0.000 1.031 181 T CB 1.286 70.178 68.868 0.040 0.000 1.001 181 T HN 0.627 nan 8.240 nan 0.000 0.531 182 K N 0.407 120.844 120.400 0.061 0.000 2.063 182 K HA -0.191 4.129 4.320 0.000 0.000 0.208 182 K C 1.413 178.104 176.600 0.152 0.000 1.048 182 K CA 1.790 58.142 56.287 0.109 0.000 0.928 182 K CB -0.231 32.312 32.500 0.070 0.000 0.713 182 K HN 0.589 nan 8.250 nan 0.000 0.442 183 D N 0.503 120.961 120.400 0.098 0.000 2.117 183 D HA -0.170 4.471 4.640 0.000 0.000 0.197 183 D C 1.871 178.234 176.300 0.104 0.000 0.987 183 D CA 1.118 55.166 54.000 0.079 0.000 0.829 183 D CB -0.144 40.685 40.800 0.048 0.000 0.961 183 D HN 0.287 nan 8.370 nan 0.000 0.460 184 E N 0.025 120.307 120.200 0.137 0.000 2.110 184 E HA -0.204 4.146 4.350 0.000 0.000 0.193 184 E C 1.998 178.797 176.600 0.331 0.000 0.988 184 E CA 0.770 57.294 56.400 0.207 0.000 0.804 184 E CB -0.418 29.381 29.700 0.164 0.000 0.745 184 E HN 0.352 nan 8.360 nan 0.000 0.458 185 Y N 1.253 121.647 120.300 0.157 0.000 2.200 185 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 185 Y C 1.622 177.654 175.900 0.219 0.000 1.137 185 Y CA 1.965 60.168 58.100 0.171 0.000 1.163 185 Y CB -0.017 38.428 38.460 -0.025 0.000 0.988 185 Y HN 0.089 nan 8.280 nan 0.000 0.518 186 E N -0.282 119.925 120.200 0.011 0.000 2.482 186 E HA -0.062 4.288 4.350 0.000 0.000 0.196 186 E C 1.779 178.330 176.600 -0.082 0.000 1.047 186 E CA 0.061 56.406 56.400 -0.091 0.000 0.869 186 E CB 0.014 29.717 29.700 0.005 0.000 0.836 186 E HN 0.493 nan 8.360 nan 0.000 0.520 187 R N -0.005 120.461 120.500 -0.056 0.000 2.313 187 R HA 0.073 4.413 4.340 0.000 0.000 0.199 187 R C 0.023 175.989 176.300 -0.558 0.000 0.958 187 R CA 0.469 56.413 56.100 -0.260 0.000 1.047 187 R CB 0.182 30.327 30.300 -0.258 0.000 0.955 187 R HN 0.198 nan 8.270 nan 0.000 0.481 188 H N -2.324 116.711 119.070 -0.059 0.000 2.949 188 H HA 0.342 4.899 4.556 0.000 0.000 0.356 188 H C 0.237 175.503 175.328 -0.104 0.000 1.212 188 H CA -0.828 55.148 56.048 -0.120 0.000 1.136 188 H CB 1.435 31.058 29.762 -0.232 0.000 1.869 188 H HN -0.186 nan 8.280 nan 0.000 0.556 189 N N -0.412 118.266 118.700 -0.037 0.000 2.804 189 N HA -0.020 4.720 4.740 0.000 0.000 0.233 189 N C 0.121 175.592 175.510 -0.066 0.000 1.020 189 N CA 0.171 53.209 53.050 -0.020 0.000 1.164 189 N CB 0.207 38.677 38.487 -0.028 0.000 1.571 189 N HN 0.369 nan 8.380 nan 0.000 0.551 190 S N 0.869 116.456 115.700 -0.188 0.000 2.465 190 S HA 0.183 4.653 4.470 0.000 0.000 0.280 190 S C -1.119 173.202 174.600 -0.465 0.000 1.232 190 S CA -0.332 57.735 58.200 -0.221 0.000 1.066 190 S CB -0.558 62.547 63.200 -0.158 0.000 0.929 190 S HN 0.128 nan 8.310 nan 0.000 0.494 191 Y N 2.909 122.969 120.300 -0.399 0.000 2.364 191 Y HA 0.490 5.040 4.550 0.000 0.000 0.340 191 Y C 0.629 176.340 175.900 -0.314 0.000 0.975 191 Y CA -0.615 57.245 58.100 -0.399 0.000 1.089 191 Y CB 2.509 40.588 38.460 -0.634 0.000 1.192 191 Y HN 0.578 nan 8.280 nan 0.000 0.454 192 T N 2.091 116.687 114.554 0.070 0.000 2.912 192 T HA 0.347 4.697 4.350 0.000 0.000 0.299 192 T C -1.626 173.107 174.700 0.054 0.000 1.052 192 T CA -0.639 61.482 62.100 0.036 0.000 0.996 192 T CB 1.359 70.209 68.868 -0.030 0.000 1.070 192 T HN 0.713 nan 8.240 nan 0.000 0.465 193 c N 3.488 122.002 118.600 -0.144 0.000 2.356 193 c HA 0.582 5.152 4.570 0.000 0.000 0.324 193 c C -0.427 173.454 174.090 -0.349 0.000 1.167 193 c CA -0.419 55.612 56.329 -0.497 0.000 1.420 193 c CB -0.695 41.426 42.510 -0.649 0.000 2.036 193 c HN 0.959 nan 8.230 nan 0.000 0.435 194 E N 3.415 123.414 120.200 -0.336 0.000 2.151 194 E HA 0.638 4.988 4.350 0.000 0.000 0.275 194 E C -0.463 175.994 176.600 -0.239 0.000 0.936 194 E CA -0.204 56.064 56.400 -0.221 0.000 0.777 194 E CB 1.872 31.485 29.700 -0.145 0.000 1.108 194 E HN 0.840 nan 8.360 nan 0.000 0.401 195 A N 2.608 125.313 122.820 -0.191 0.000 2.318 195 A HA 0.539 4.859 4.320 0.000 0.000 0.324 195 A C -0.453 177.065 177.584 -0.109 0.000 1.170 195 A CA -0.690 51.239 52.037 -0.180 0.000 0.810 195 A CB 1.047 19.920 19.000 -0.212 0.000 1.198 195 A HN 0.527 nan 8.150 nan 0.000 0.484 196 T N 2.373 116.878 114.554 -0.082 0.000 2.772 196 T HA 0.566 4.917 4.350 0.000 0.000 0.288 196 T C -0.591 174.124 174.700 0.024 0.000 0.994 196 T CA -0.214 61.867 62.100 -0.030 0.000 0.951 196 T CB 0.429 69.278 68.868 -0.032 0.000 0.933 196 T HN 0.709 nan 8.240 nan 0.000 0.447 197 H N 2.271 121.300 119.070 -0.069 0.000 2.930 197 H HA 0.247 4.803 4.556 0.000 0.000 0.371 197 H C 0.737 176.060 175.328 -0.007 0.000 1.169 197 H CA -0.777 55.245 56.048 -0.042 0.000 1.157 197 H CB 2.046 31.771 29.762 -0.063 0.000 1.789 197 H HN 0.695 nan 8.280 nan 0.000 0.547 198 K N 1.015 121.147 120.400 -0.447 0.000 2.360 198 K HA -0.107 4.214 4.320 0.000 0.000 0.201 198 K C 0.970 177.556 176.600 -0.023 0.000 1.046 198 K CA 1.943 58.107 56.287 -0.204 0.000 0.940 198 K CB -0.173 32.181 32.500 -0.242 0.000 0.748 198 K HN 0.489 nan 8.250 nan 0.000 0.465 199 T N -2.175 112.468 114.554 0.148 0.000 3.051 199 T HA -0.024 4.326 4.350 0.000 0.000 0.269 199 T C 0.716 175.486 174.700 0.117 0.000 1.127 199 T CA 0.383 62.606 62.100 0.204 0.000 1.107 199 T CB 0.020 69.090 68.868 0.336 0.000 0.898 199 T HN 0.184 nan 8.240 nan 0.000 0.517 200 S N -0.219 115.533 115.700 0.087 0.000 2.548 200 S HA 0.427 4.897 4.470 0.000 0.000 0.278 200 S C 0.933 175.547 174.600 0.024 0.000 1.150 200 S CA -0.144 58.085 58.200 0.048 0.000 0.907 200 S CB 1.499 64.725 63.200 0.044 0.000 1.108 200 S HN 0.368 nan 8.310 nan 0.000 0.459 201 T N 1.048 115.609 114.554 0.012 0.000 2.770 201 T HA 0.055 4.405 4.350 0.000 0.000 0.263 201 T C 1.038 175.736 174.700 -0.004 0.000 1.039 201 T CA 1.069 63.170 62.100 0.000 0.000 1.142 201 T CB -0.734 68.133 68.868 -0.001 0.000 0.868 201 T HN 0.825 nan 8.240 nan 0.000 0.435 202 S N 3.254 118.953 115.700 -0.002 0.000 2.565 202 S HA 0.500 4.970 4.470 0.000 0.000 0.276 202 S C -2.656 171.937 174.600 -0.012 0.000 1.326 202 S CA -1.465 56.730 58.200 -0.008 0.000 1.045 202 S CB 0.474 63.669 63.200 -0.007 0.000 0.918 202 S HN 0.232 nan 8.310 nan 0.000 0.505 203 P HA 0.423 nan 4.420 nan 0.000 0.276 203 P C -0.802 176.474 177.300 -0.040 0.000 1.252 203 P CA -0.723 62.356 63.100 -0.036 0.000 0.802 203 P CB 0.343 32.012 31.700 -0.051 0.000 1.035 204 I N 0.743 121.280 120.570 -0.055 0.000 2.307 204 I HA 0.202 4.373 4.170 0.000 0.000 0.289 204 I C -0.281 175.787 176.117 -0.081 0.000 1.021 204 I CA -0.710 60.554 61.300 -0.059 0.000 1.224 204 I CB 0.958 38.922 38.000 -0.059 0.000 1.376 204 I HN -0.064 nan 8.210 nan 0.000 0.470 205 V N 7.070 126.944 119.914 -0.066 0.000 2.472 205 V HA 0.490 4.610 4.120 0.000 0.000 0.290 205 V C 0.112 176.169 176.094 -0.062 0.000 1.037 205 V CA -0.690 61.566 62.300 -0.074 0.000 0.908 205 V CB 1.555 33.345 31.823 -0.054 0.000 0.985 205 V HN 0.532 nan 8.190 nan 0.000 0.454 206 K N 2.910 123.266 120.400 -0.073 0.000 2.427 206 K HA 0.784 5.104 4.320 0.000 0.000 0.252 206 K C -0.650 175.949 176.600 -0.002 0.000 0.931 206 K CA -0.364 55.900 56.287 -0.037 0.000 0.793 206 K CB 2.379 34.846 32.500 -0.055 0.000 1.211 206 K HN 0.949 nan 8.250 nan 0.000 0.426 207 S N 0.716 116.448 115.700 0.053 0.000 2.656 207 S HA 0.856 5.327 4.470 0.000 0.000 0.273 207 S C -1.120 173.600 174.600 0.200 0.000 1.168 207 S CA -0.962 57.279 58.200 0.069 0.000 0.817 207 S CB 1.455 64.650 63.200 -0.008 0.000 1.146 207 S HN 0.535 nan 8.310 nan 0.000 0.475 208 F N -1.302 118.709 119.950 0.101 0.000 2.703 208 F HA 0.701 5.228 4.527 0.000 0.000 0.308 208 F C -1.969 173.921 175.800 0.149 0.000 1.126 208 F CA -1.022 57.037 58.000 0.097 0.000 0.959 208 F CB 0.741 39.791 39.000 0.082 0.000 1.297 208 F HN 0.476 nan 8.300 nan 0.000 0.441 209 N N 2.653 121.546 118.700 0.322 0.000 2.426 209 N HA 0.300 5.040 4.740 0.000 0.000 0.257 209 N C 0.972 176.702 175.510 0.367 0.000 1.002 209 N CA -0.563 52.621 53.050 0.222 0.000 0.942 209 N CB 1.831 40.392 38.487 0.124 0.000 1.112 209 N HN 0.896 nan 8.380 nan 0.000 0.499 210 R N 2.799 123.506 120.500 0.345 0.000 2.246 210 R HA -0.277 4.063 4.340 0.000 0.000 0.266 210 R C 0.245 176.680 176.300 0.225 0.000 1.163 210 R CA 2.342 58.633 56.100 0.319 0.000 0.992 210 R CB 0.100 30.434 30.300 0.058 0.000 0.895 210 R HN 0.657 nan 8.270 nan 0.000 0.465 211 N N -1.776 117.013 118.700 0.148 0.000 2.325 211 N HA 0.046 4.786 4.740 0.000 0.000 0.220 211 N C -0.607 174.953 175.510 0.083 0.000 1.176 211 N CA -0.395 52.715 53.050 0.099 0.000 0.861 211 N CB 0.782 39.304 38.487 0.057 0.000 1.230 211 N HN 0.128 nan 8.380 nan 0.000 0.479 212 E N 0.846 121.099 120.200 0.089 0.000 2.366 212 E HA 0.276 4.627 4.350 0.000 0.000 0.266 212 E C -0.809 175.833 176.600 0.071 0.000 1.051 212 E CA 0.003 56.444 56.400 0.068 0.000 0.884 212 E CB 1.267 31.005 29.700 0.063 0.000 1.006 212 E HN 0.166 nan 8.360 nan 0.000 0.417 213 C N 0.000 119.329 119.300 0.048 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.040 59.018 0.036 0.000 1.963 213 C CB 0.000 27.755 27.740 0.024 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568