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 2jix_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGASIS SYYWSWIRQP PGKGLEWIGY DATA SEQUENCE IGGEGSTNYN PSLKSRVTIS VDTSKNQFSL KLRSVTAADT AVYYcARERL DATA SEQUENCE GIGDYWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPK 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 0.000 175.929 176.000 -0.118 0.000 1.003 1 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 V N 3.699 123.471 119.914 -0.237 0.000 2.409 2 V HA 0.525 4.646 4.120 0.001 0.000 0.290 2 V C -0.532 175.408 176.094 -0.257 0.000 1.017 2 V CA -0.493 61.640 62.300 -0.279 0.000 0.841 2 V CB 1.608 33.140 31.823 -0.484 0.000 1.003 2 V HN 0.699 nan 8.190 nan 0.000 0.426 3 Q N 3.812 123.556 119.800 -0.094 0.000 2.451 3 Q HA 0.844 5.185 4.340 0.001 0.000 0.281 3 Q C -1.896 174.121 176.000 0.028 0.000 1.099 3 Q CA -1.000 54.793 55.803 -0.017 0.000 0.806 3 Q CB 3.290 32.029 28.738 0.002 0.000 1.419 3 Q HN 0.559 nan 8.270 nan 0.000 0.427 4 L N 0.867 122.128 121.223 0.063 0.000 2.493 4 L HA 0.434 4.775 4.340 0.001 0.000 0.265 4 L C -0.943 175.951 176.870 0.040 0.000 0.954 4 L CA -0.417 54.455 54.840 0.054 0.000 0.844 4 L CB 2.187 44.310 42.059 0.108 0.000 1.302 4 L HN 0.430 nan 8.230 nan 0.000 0.405 5 Q N 1.930 121.727 119.800 -0.004 0.000 2.323 5 Q HA 0.451 4.792 4.340 0.001 0.000 0.271 5 Q C -1.205 174.779 176.000 -0.026 0.000 1.048 5 Q CA -0.661 55.142 55.803 -0.001 0.000 0.792 5 Q CB 3.237 31.974 28.738 -0.001 0.000 1.280 5 Q HN 0.562 nan 8.270 nan 0.000 0.441 6 E N 0.926 121.128 120.200 0.003 0.000 2.249 6 E HA 0.342 4.693 4.350 0.001 0.000 0.280 6 E C -0.956 175.649 176.600 0.007 0.000 1.016 6 E CA -0.197 56.214 56.400 0.019 0.000 0.830 6 E CB 1.358 31.102 29.700 0.073 0.000 1.081 6 E HN 0.368 nan 8.360 nan 0.000 0.395 7 S N 1.003 116.705 115.700 0.002 0.000 2.498 7 S HA 0.574 5.044 4.470 0.001 0.000 0.317 7 S C 0.143 174.720 174.600 -0.038 0.000 1.090 7 S CA -0.284 57.901 58.200 -0.024 0.000 1.089 7 S CB 1.638 64.814 63.200 -0.041 0.000 0.997 7 S HN 0.799 nan 8.310 nan 0.000 0.470 8 G N 3.977 112.750 108.800 -0.045 0.000 2.309 8 G HA2 -0.121 3.840 3.960 0.001 0.000 0.183 8 G HA3 -0.121 3.840 3.960 0.001 0.000 0.183 8 G C -1.786 173.072 174.900 -0.070 0.000 1.063 8 G CA -0.782 44.281 45.100 -0.061 0.000 0.768 8 G HN 0.615 nan 8.290 nan 0.000 0.490 9 P HA 0.316 nan 4.420 nan 0.000 0.220 9 P C 1.893 179.151 177.300 -0.069 0.000 1.253 9 P CA 1.397 64.457 63.100 -0.066 0.000 0.739 9 P CB -0.387 31.272 31.700 -0.068 0.000 0.708 10 G N -0.831 107.927 108.800 -0.069 0.000 2.596 10 G HA2 -0.217 3.743 3.960 0.001 0.000 0.295 10 G HA3 -0.217 3.743 3.960 0.001 0.000 0.295 10 G C -0.698 174.188 174.900 -0.022 0.000 1.240 10 G CA 0.401 45.473 45.100 -0.046 0.000 0.985 10 G HN 0.755 nan 8.290 nan 0.000 0.555 11 L N -1.517 119.709 121.223 0.005 0.000 2.350 11 L HA 0.905 5.246 4.340 0.001 0.000 0.260 11 L C -0.567 176.309 176.870 0.010 0.000 1.015 11 L CA -0.872 53.992 54.840 0.040 0.000 0.821 11 L CB 2.405 44.537 42.059 0.121 0.000 1.370 11 L HN 1.017 nan 8.230 nan 0.000 0.416 12 V N 2.518 122.440 119.914 0.013 0.000 2.932 12 V HA 0.441 4.562 4.120 0.001 0.000 0.307 12 V C -0.800 175.299 176.094 0.008 0.000 1.147 12 V CA -0.925 61.368 62.300 -0.012 0.000 0.951 12 V CB 2.399 34.187 31.823 -0.058 0.000 1.031 12 V HN 0.743 nan 8.190 nan 0.000 0.426 13 K N 4.344 124.743 120.400 -0.001 0.000 2.270 13 K HA 0.296 4.617 4.320 0.001 0.000 0.276 13 K C -2.171 174.428 176.600 -0.002 0.000 1.023 13 K CA -1.493 54.796 56.287 0.003 0.000 0.955 13 K CB 0.815 33.313 32.500 -0.004 0.000 0.975 13 K HN 0.329 nan 8.250 nan 0.000 0.471 14 P HA -0.099 nan 4.420 nan 0.000 0.311 14 P C 0.022 177.321 177.300 -0.003 0.000 1.543 14 P CA 0.762 63.866 63.100 0.006 0.000 0.766 14 P CB -0.160 31.547 31.700 0.012 0.000 1.711 15 S N -4.728 110.965 115.700 -0.012 0.000 2.490 15 S HA 0.109 4.580 4.470 0.001 0.000 0.280 15 S C 1.033 175.617 174.600 -0.026 0.000 1.048 15 S CA -0.391 57.800 58.200 -0.016 0.000 1.263 15 S CB 0.019 63.211 63.200 -0.014 0.000 1.053 15 S HN -0.095 nan 8.310 nan 0.000 0.538 16 E N 2.539 122.720 120.200 -0.031 0.000 4.213 16 E HA 0.357 4.707 4.350 0.001 0.000 0.562 16 E C -0.047 176.517 176.600 -0.061 0.000 0.538 16 E CA 1.201 57.576 56.400 -0.043 0.000 3.571 16 E CB 0.383 30.058 29.700 -0.042 0.000 2.299 16 E HN 0.599 nan 8.360 nan 0.000 0.416 17 T N -1.100 113.407 114.554 -0.079 0.000 2.993 17 T HA 0.533 4.883 4.350 0.001 0.000 0.312 17 T C -0.187 174.426 174.700 -0.145 0.000 1.115 17 T CA -0.837 61.197 62.100 -0.111 0.000 1.027 17 T CB 0.347 69.150 68.868 -0.109 0.000 1.116 17 T HN 0.222 nan 8.240 nan 0.000 0.464 18 L N 2.148 123.250 121.223 -0.201 0.000 2.397 18 L HA 0.655 4.995 4.340 0.001 0.000 0.271 18 L C 0.622 177.318 176.870 -0.290 0.000 1.148 18 L CA -0.706 53.968 54.840 -0.276 0.000 0.825 18 L CB 1.131 42.931 42.059 -0.432 0.000 1.117 18 L HN 0.755 nan 8.230 nan 0.000 0.456 19 S N 2.788 118.323 115.700 -0.275 0.000 2.359 19 S HA 0.451 4.922 4.470 0.001 0.000 0.148 19 S C -0.372 174.070 174.600 -0.264 0.000 1.610 19 S CA -0.559 57.484 58.200 -0.262 0.000 1.274 19 S CB 0.033 63.127 63.200 -0.178 0.000 1.380 19 S HN 0.338 nan 8.310 nan 0.000 0.380 20 L N 2.126 123.124 121.223 -0.375 0.000 2.436 20 L HA 0.638 4.978 4.340 0.001 0.000 0.265 20 L C 0.958 177.696 176.870 -0.220 0.000 1.168 20 L CA 0.203 54.868 54.840 -0.292 0.000 0.815 20 L CB 0.777 42.640 42.059 -0.327 0.000 1.109 20 L HN 0.417 nan 8.230 nan 0.000 0.462 21 T N -0.473 114.068 114.554 -0.023 0.000 2.883 21 T HA 0.598 4.949 4.350 0.001 0.000 0.296 21 T C -1.332 173.376 174.700 0.012 0.000 1.117 21 T CA -0.702 61.415 62.100 0.030 0.000 1.006 21 T CB 1.598 70.428 68.868 -0.063 0.000 1.191 21 T HN 0.695 nan 8.240 nan 0.000 0.508 22 c N 3.760 122.200 118.600 -0.267 0.000 2.381 22 c HA 0.777 5.348 4.570 0.001 0.000 0.328 22 c C 0.303 174.133 174.090 -0.434 0.000 1.190 22 c CA -0.081 55.969 56.329 -0.466 0.000 1.369 22 c CB -0.216 41.648 42.510 -1.075 0.000 2.029 22 c HN 1.129 nan 8.230 nan 0.000 0.448 23 T N 3.083 117.502 114.554 -0.225 0.000 2.856 23 T HA 0.665 5.016 4.350 0.001 0.000 0.292 23 T C -0.432 174.194 174.700 -0.124 0.000 0.980 23 T CA -0.489 61.516 62.100 -0.158 0.000 1.091 23 T CB 1.156 69.969 68.868 -0.091 0.000 0.936 23 T HN 0.558 nan 8.240 nan 0.000 0.503 24 V N 3.376 123.223 119.914 -0.113 0.000 2.540 24 V HA 0.795 4.915 4.120 0.001 0.000 0.302 24 V C -0.028 176.042 176.094 -0.039 0.000 1.035 24 V CA -0.665 61.590 62.300 -0.075 0.000 0.873 24 V CB 1.574 33.297 31.823 -0.166 0.000 0.992 24 V HN 1.315 nan 8.190 nan 0.000 0.428 25 S N 2.042 117.735 115.700 -0.011 0.000 2.550 25 S HA 0.817 5.288 4.470 0.001 0.000 0.270 25 S C 0.322 174.921 174.600 -0.001 0.000 1.145 25 S CA 0.187 58.385 58.200 -0.003 0.000 0.852 25 S CB 1.900 65.095 63.200 -0.009 0.000 1.119 25 S HN 2.166 nan 8.310 nan 0.000 0.465 26 G N -0.026 108.777 108.800 0.006 0.000 2.213 26 G HA2 0.341 4.301 3.960 0.001 0.000 0.226 26 G HA3 0.341 4.301 3.960 0.001 0.000 0.226 26 G C 0.151 175.061 174.900 0.018 0.000 0.992 26 G CA 0.012 45.111 45.100 -0.003 0.000 0.632 26 G HN 2.088 nan 8.290 nan 0.000 0.511 27 A N -0.937 121.918 122.820 0.058 0.000 2.612 27 A HA 0.854 5.175 4.320 0.001 0.000 0.293 27 A C -0.236 177.464 177.584 0.193 0.000 1.075 27 A CA 0.718 52.838 52.037 0.138 0.000 0.680 27 A CB 1.179 20.254 19.000 0.125 0.000 1.279 27 A HN 1.564 nan 8.150 nan 0.000 0.411 28 S N 0.623 116.473 115.700 0.250 0.000 2.489 28 S HA 0.326 4.797 4.470 0.001 0.000 0.277 28 S C 1.282 176.080 174.600 0.331 0.000 1.230 28 S CA -0.119 58.205 58.200 0.207 0.000 1.053 28 S CB -0.020 63.266 63.200 0.142 0.000 0.955 28 S HN 1.036 nan 8.310 nan 0.000 0.488 29 I N 5.384 126.046 120.570 0.153 0.000 2.185 29 I HA -0.268 3.902 4.170 0.001 0.000 0.246 29 I C 2.321 178.649 176.117 0.352 0.000 1.088 29 I CA 2.384 63.705 61.300 0.035 0.000 1.347 29 I CB -0.307 37.547 38.000 -0.243 0.000 1.041 29 I HN 0.859 nan 8.210 nan 0.000 0.415 30 S N -0.612 115.203 115.700 0.191 0.000 2.400 30 S HA -0.198 4.272 4.470 0.001 0.000 0.232 30 S C 1.960 176.625 174.600 0.107 0.000 1.025 30 S CA 1.610 59.886 58.200 0.126 0.000 0.993 30 S CB -0.816 62.418 63.200 0.057 0.000 0.808 30 S HN 0.519 nan 8.310 nan 0.000 0.478 31 S N 0.354 116.139 115.700 0.142 0.000 2.481 31 S HA 0.226 4.697 4.470 0.001 0.000 0.231 31 S C -0.111 174.181 174.600 -0.513 0.000 0.996 31 S CA 0.483 58.591 58.200 -0.153 0.000 0.942 31 S CB -0.230 62.867 63.200 -0.172 0.000 0.768 31 S HN 0.669 nan 8.310 nan 0.000 0.520 32 Y N -1.867 118.416 120.300 -0.029 0.000 2.790 32 Y HA 0.552 5.103 4.550 0.001 0.000 0.323 32 Y C -0.764 174.924 175.900 -0.354 0.000 1.230 32 Y CA -1.507 56.370 58.100 -0.370 0.000 1.121 32 Y CB 0.821 38.676 38.460 -1.008 0.000 1.328 32 Y HN -0.109 nan 8.280 nan 0.000 0.514 33 Y N 0.043 120.159 120.300 -0.307 0.000 2.409 33 Y HA 0.337 4.888 4.550 0.002 0.000 0.339 33 Y C -0.652 175.007 175.900 -0.403 0.000 1.033 33 Y CA -1.058 56.943 58.100 -0.164 0.000 1.094 33 Y CB 1.421 39.782 38.460 -0.164 0.000 1.210 33 Y HN 0.352 nan 8.280 nan 0.000 0.456 34 W N 1.464 122.744 121.300 -0.034 0.000 2.882 34 W HA 0.593 5.254 4.660 0.001 0.000 0.345 34 W C -0.701 175.662 176.519 -0.261 0.000 1.125 34 W CA -0.826 56.279 57.345 -0.401 0.000 1.167 34 W CB 2.327 31.067 29.460 -1.199 0.000 1.431 34 W HN 0.512 nan 8.180 nan 0.000 0.543 35 S N 0.370 115.998 115.700 -0.120 0.000 2.579 35 S HA 0.676 5.147 4.470 0.001 0.000 0.272 35 S C -1.917 172.551 174.600 -0.219 0.000 1.141 35 S CA -0.765 57.399 58.200 -0.059 0.000 0.843 35 S CB 1.869 65.099 63.200 0.050 0.000 1.122 35 S HN 0.341 nan 8.310 nan 0.000 0.468 36 W N 1.463 122.722 121.300 -0.067 0.000 2.532 36 W HA 0.706 5.367 4.660 0.000 0.000 0.321 36 W C -0.482 175.945 176.519 -0.153 0.000 1.037 36 W CA -0.737 56.600 57.345 -0.014 0.000 1.220 36 W CB 1.338 30.842 29.460 0.073 0.000 1.361 36 W HN 0.554 nan 8.180 nan 0.000 0.468 37 I N 2.849 123.499 120.570 0.133 0.000 2.693 37 I HA 0.641 4.812 4.170 0.001 0.000 0.303 37 I C -0.254 176.022 176.117 0.265 0.000 1.025 37 I CA -1.451 59.936 61.300 0.144 0.000 1.086 37 I CB 1.892 39.931 38.000 0.065 0.000 1.268 37 I HN 0.492 nan 8.210 nan 0.000 0.440 38 R N 3.542 124.138 120.500 0.161 0.000 2.604 38 R HA 0.473 4.814 4.340 0.001 0.000 0.281 38 R C -1.706 174.602 176.300 0.014 0.000 1.020 38 R CA -0.569 55.471 56.100 -0.099 0.000 0.899 38 R CB 2.727 32.760 30.300 -0.445 0.000 1.205 38 R HN 0.847 nan 8.270 nan 0.000 0.450 39 Q N 5.360 125.157 119.800 -0.006 0.000 2.294 39 Q HA 0.424 4.764 4.340 0.001 0.000 0.264 39 Q C -2.607 173.400 176.000 0.013 0.000 0.992 39 Q CA -2.075 53.777 55.803 0.083 0.000 0.747 39 Q CB 2.735 31.624 28.738 0.251 0.000 1.262 39 Q HN 0.409 nan 8.270 nan 0.000 0.452 40 P HA 0.291 nan 4.420 nan 0.000 0.292 40 P C -2.592 174.731 177.300 0.038 0.000 1.287 40 P CA -1.687 61.427 63.100 0.023 0.000 0.800 40 P CB 0.582 32.299 31.700 0.028 0.000 0.945 41 P HA -0.087 nan 4.420 nan 0.000 0.255 41 P C 0.946 178.268 177.300 0.037 0.000 1.141 41 P CA 1.621 64.743 63.100 0.036 0.000 0.767 41 P CB -0.603 31.116 31.700 0.032 0.000 0.726 42 G N 3.563 112.385 108.800 0.037 0.000 2.290 42 G HA2 -0.283 3.678 3.960 0.001 0.000 0.270 42 G HA3 -0.283 3.678 3.960 0.001 0.000 0.270 42 G C 0.633 175.553 174.900 0.032 0.000 0.891 42 G CA 0.068 45.187 45.100 0.031 0.000 1.321 42 G HN 0.599 nan 8.290 nan 0.000 0.425 43 K N -0.507 119.915 120.400 0.037 0.000 2.613 43 K HA 0.358 4.679 4.320 0.001 0.000 0.209 43 K C 0.902 177.528 176.600 0.043 0.000 1.556 43 K CA 0.412 56.721 56.287 0.037 0.000 1.017 43 K CB 1.195 33.718 32.500 0.039 0.000 1.291 43 K HN 1.949 nan 8.250 nan 0.000 0.629 44 G N 1.675 110.504 108.800 0.048 0.000 2.619 44 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 44 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 44 G C -1.033 173.917 174.900 0.084 0.000 1.256 44 G CA -1.000 44.133 45.100 0.056 0.000 0.826 44 G HN 0.007 nan 8.290 nan 0.000 0.619 45 L N 0.396 121.682 121.223 0.104 0.000 2.349 45 L HA 0.616 4.957 4.340 0.001 0.000 0.275 45 L C 0.694 177.665 176.870 0.168 0.000 1.115 45 L CA -0.270 54.669 54.840 0.165 0.000 0.820 45 L CB 1.429 43.617 42.059 0.214 0.000 1.135 45 L HN 0.766 nan 8.230 nan 0.000 0.445 46 E N 2.172 122.478 120.200 0.176 0.000 2.176 46 E HA 0.196 4.547 4.350 0.001 0.000 0.267 46 E C -1.604 175.150 176.600 0.257 0.000 0.893 46 E CA -0.773 55.739 56.400 0.187 0.000 0.761 46 E CB 1.106 30.877 29.700 0.119 0.000 1.133 46 E HN 0.472 nan 8.360 nan 0.000 0.409 47 W N 7.034 128.399 121.300 0.109 0.000 2.322 47 W HA 0.317 4.978 4.660 0.002 0.000 0.307 47 W C -0.115 176.489 176.519 0.142 0.000 1.220 47 W CA -0.404 57.013 57.345 0.121 0.000 1.210 47 W CB 0.580 30.104 29.460 0.106 0.000 1.223 47 W HN 0.651 nan 8.180 nan 0.000 0.511 48 I N 4.497 124.841 120.570 -0.376 0.000 2.499 48 I HA 0.386 4.556 4.170 0.001 0.000 0.243 48 I C 1.348 177.062 176.117 -0.673 0.000 1.085 48 I CA 0.714 61.821 61.300 -0.322 0.000 1.422 48 I CB -0.624 37.316 38.000 -0.099 0.000 1.165 48 I HN 0.544 nan 8.210 nan 0.000 0.440 49 G N -0.369 107.739 108.800 -1.152 0.000 2.322 49 G HA2 0.371 4.332 3.960 0.001 0.000 0.295 49 G HA3 0.371 4.332 3.960 0.001 0.000 0.295 49 G C -1.908 172.758 174.900 -0.390 0.000 1.369 49 G CA -0.581 43.885 45.100 -1.057 0.000 0.821 49 G HN 0.199 nan 8.290 nan 0.000 0.536 50 Y N -1.244 119.090 120.300 0.058 0.000 2.621 50 Y HA 0.894 5.444 4.550 0.000 0.000 0.334 50 Y C -0.596 175.446 175.900 0.237 0.000 1.074 50 Y CA -1.891 56.350 58.100 0.234 0.000 1.149 50 Y CB 2.172 40.867 38.460 0.392 0.000 1.302 50 Y HN 0.795 nan 8.280 nan 0.000 0.501 51 I N 1.615 122.486 120.570 0.502 0.000 2.586 51 I HA 0.687 4.857 4.170 0.001 0.000 0.288 51 I C -0.247 176.048 176.117 0.297 0.000 1.147 51 I CA -0.373 61.130 61.300 0.339 0.000 1.047 51 I CB 1.542 39.692 38.000 0.249 0.000 1.244 51 I HN 0.986 nan 8.210 nan 0.000 0.429 52 G N 4.245 113.140 108.800 0.158 0.000 2.569 52 G HA2 0.394 4.355 3.960 0.001 0.000 0.249 52 G HA3 0.394 4.355 3.960 0.001 0.000 0.249 52 G C 0.867 175.691 174.900 -0.127 0.000 1.216 52 G CA -0.102 44.789 45.100 -0.347 0.000 0.845 52 G HN 1.053 nan 8.290 nan 0.000 0.568 53 G N -0.288 108.414 108.800 -0.163 0.000 2.475 53 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 53 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 53 G C 1.355 176.238 174.900 -0.029 0.000 1.125 53 G CA 1.080 46.175 45.100 -0.007 0.000 0.755 53 G HN 0.675 nan 8.290 nan 0.000 0.565 54 E N -0.653 119.499 120.200 -0.080 0.000 2.338 54 E HA 0.155 4.506 4.350 0.001 0.000 0.197 54 E C 1.991 178.593 176.600 0.002 0.000 1.007 54 E CA 0.503 56.883 56.400 -0.034 0.000 0.849 54 E CB -0.111 29.567 29.700 -0.037 0.000 0.774 54 E HN 0.462 nan 8.360 nan 0.000 0.506 55 G N 0.623 109.432 108.800 0.015 0.000 2.179 55 G HA2 -0.264 3.697 3.960 0.001 0.000 0.220 55 G HA3 -0.264 3.697 3.960 0.001 0.000 0.220 55 G C 0.344 175.275 174.900 0.052 0.000 0.990 55 G CA 0.311 45.436 45.100 0.042 0.000 0.646 55 G HN 0.305 nan 8.290 nan 0.000 0.517 56 S N 0.985 116.723 115.700 0.064 0.000 2.562 56 S HA 0.617 5.087 4.470 0.001 0.000 0.281 56 S C 0.574 175.235 174.600 0.101 0.000 1.333 56 S CA 1.458 59.721 58.200 0.105 0.000 1.052 56 S CB 0.659 63.973 63.200 0.190 0.000 0.884 56 S HN 1.621 nan 8.310 nan 0.000 0.506 57 T N 1.703 116.213 114.554 -0.072 0.000 2.868 57 T HA 0.608 4.958 4.350 0.001 0.000 0.306 57 T C -1.139 173.126 174.700 -0.725 0.000 1.224 57 T CA -1.081 60.766 62.100 -0.421 0.000 1.012 57 T CB 1.479 70.091 68.868 -0.426 0.000 1.221 57 T HN 0.651 nan 8.240 nan 0.000 0.499 58 N N 0.081 118.102 118.700 -1.132 0.000 2.369 58 N HA 0.560 5.300 4.740 0.001 0.000 0.287 58 N C -2.214 172.992 175.510 -0.508 0.000 1.067 58 N CA -0.646 51.959 53.050 -0.741 0.000 0.888 58 N CB 1.358 39.596 38.487 -0.415 0.000 1.616 58 N HN 0.665 nan 8.380 nan 0.000 0.482 59 Y N 0.857 121.127 120.300 -0.050 0.000 2.446 59 Y HA 0.451 5.001 4.550 0.001 0.000 0.345 59 Y C 0.522 176.483 175.900 0.102 0.000 0.984 59 Y CA -1.198 56.879 58.100 -0.037 0.000 1.058 59 Y CB 0.969 39.398 38.460 -0.050 0.000 1.220 59 Y HN 0.532 nan 8.280 nan 0.000 0.455 60 N N 4.591 123.478 118.700 0.312 0.000 2.292 60 N HA -0.046 4.695 4.740 0.001 0.000 0.258 60 N C -1.649 173.988 175.510 0.212 0.000 1.261 60 N CA -0.894 52.344 53.050 0.314 0.000 0.845 60 N CB 0.803 39.460 38.487 0.283 0.000 1.064 60 N HN 0.336 nan 8.380 nan 0.000 0.471 61 P HA -0.162 nan 4.420 nan 0.000 0.218 61 P C 0.941 178.303 177.300 0.103 0.000 1.147 61 P CA 1.246 64.421 63.100 0.126 0.000 0.827 61 P CB 0.190 31.955 31.700 0.107 0.000 0.778 62 S N -1.256 114.509 115.700 0.110 0.000 2.399 62 S HA -0.044 4.427 4.470 0.001 0.000 0.231 62 S C 1.774 176.410 174.600 0.060 0.000 1.022 62 S CA 1.073 59.323 58.200 0.083 0.000 0.983 62 S CB -0.394 62.862 63.200 0.094 0.000 0.803 62 S HN 0.196 nan 8.310 nan 0.000 0.480 63 L N -1.139 120.117 121.223 0.054 0.000 2.678 63 L HA 0.286 4.626 4.340 0.001 0.000 0.211 63 L C 1.720 178.591 176.870 0.002 0.000 1.043 63 L CA -0.191 54.655 54.840 0.011 0.000 0.881 63 L CB -0.576 41.470 42.059 -0.023 0.000 1.361 63 L HN -0.109 nan 8.230 nan 0.000 0.484 64 K N 1.581 122.008 120.400 0.045 0.000 2.668 64 K HA -0.377 3.943 4.320 0.001 0.000 0.200 64 K C 1.820 178.454 176.600 0.058 0.000 0.763 64 K CA 2.841 59.200 56.287 0.120 0.000 1.047 64 K CB -1.474 31.116 32.500 0.151 0.000 1.288 64 K HN 0.504 nan 8.250 nan 0.000 0.608 65 S N -0.018 115.706 115.700 0.039 0.000 2.595 65 S HA -0.012 4.458 4.470 0.001 0.000 0.235 65 S C 1.460 176.048 174.600 -0.020 0.000 0.974 65 S CA 1.132 59.343 58.200 0.019 0.000 0.942 65 S CB -0.029 63.184 63.200 0.022 0.000 0.766 65 S HN 0.417 nan 8.310 nan 0.000 0.536 66 R N -0.525 119.941 120.500 -0.057 0.000 2.539 66 R HA 0.354 4.695 4.340 0.001 0.000 0.342 66 R C -0.817 175.381 176.300 -0.170 0.000 0.941 66 R CA 0.017 56.064 56.100 -0.089 0.000 1.146 66 R CB 1.192 31.454 30.300 -0.063 0.000 1.541 66 R HN 0.249 nan 8.270 nan 0.000 0.525 67 V N 0.364 120.112 119.914 -0.277 0.000 2.850 67 V HA 0.562 4.683 4.120 0.001 0.000 0.315 67 V C -0.052 175.664 176.094 -0.631 0.000 1.064 67 V CA -0.384 61.613 62.300 -0.505 0.000 0.979 67 V CB 2.140 33.536 31.823 -0.713 0.000 1.039 67 V HN -0.000 nan 8.190 nan 0.000 0.452 68 T N 3.849 118.058 114.554 -0.575 0.000 3.435 68 T HA 0.480 4.830 4.350 0.001 0.000 0.344 68 T C -1.230 173.368 174.700 -0.169 0.000 1.211 68 T CA -0.293 61.612 62.100 -0.326 0.000 1.104 68 T CB 1.001 69.792 68.868 -0.129 0.000 1.196 68 T HN 0.369 nan 8.240 nan 0.000 0.471 69 I N 3.031 123.664 120.570 0.104 0.000 2.378 69 I HA 0.509 4.679 4.170 0.001 0.000 0.291 69 I C 0.232 176.472 176.117 0.205 0.000 0.992 69 I CA -0.767 60.660 61.300 0.211 0.000 1.154 69 I CB 1.578 39.815 38.000 0.395 0.000 1.315 69 I HN 0.553 nan 8.210 nan 0.000 0.448 70 S N 5.494 121.300 115.700 0.176 0.000 2.509 70 S HA 0.743 5.214 4.470 0.001 0.000 0.297 70 S C -0.026 174.679 174.600 0.176 0.000 1.118 70 S CA -0.795 57.486 58.200 0.134 0.000 1.074 70 S CB 2.305 65.548 63.200 0.071 0.000 1.038 70 S HN 0.430 nan 8.310 nan 0.000 0.498 71 V N -0.318 119.676 119.914 0.133 0.000 2.630 71 V HA 0.699 4.819 4.120 0.001 0.000 0.305 71 V C -0.625 175.511 176.094 0.069 0.000 1.046 71 V CA -0.710 61.663 62.300 0.121 0.000 0.934 71 V CB 1.627 33.510 31.823 0.100 0.000 1.003 71 V HN 0.870 nan 8.190 nan 0.000 0.451 72 D N 1.760 122.190 120.400 0.049 0.000 2.402 72 D HA 0.317 4.958 4.640 0.001 0.000 0.252 72 D C 0.852 177.155 176.300 0.005 0.000 1.294 72 D CA -0.165 53.847 54.000 0.020 0.000 0.948 72 D CB 2.180 42.983 40.800 0.006 0.000 1.202 72 D HN 0.669 nan 8.370 nan 0.000 0.561 73 T N 0.789 115.348 114.554 0.008 0.000 2.737 73 T HA -0.151 4.200 4.350 0.001 0.000 0.265 73 T C 2.024 176.722 174.700 -0.003 0.000 1.038 73 T CA 1.736 63.839 62.100 0.004 0.000 1.144 73 T CB -0.143 68.732 68.868 0.012 0.000 0.866 73 T HN 0.482 nan 8.240 nan 0.000 0.434 74 S N 2.068 117.767 115.700 -0.002 0.000 2.365 74 S HA -0.142 4.329 4.470 0.001 0.000 0.225 74 S C 1.885 176.478 174.600 -0.012 0.000 1.039 74 S CA 1.175 59.372 58.200 -0.004 0.000 1.033 74 S CB -0.426 62.772 63.200 -0.004 0.000 0.887 74 S HN 0.242 nan 8.310 nan 0.000 0.447 75 K N 1.265 121.655 120.400 -0.018 0.000 2.525 75 K HA 0.248 4.568 4.320 0.001 0.000 0.192 75 K C -0.059 176.515 176.600 -0.042 0.000 1.029 75 K CA 0.099 56.369 56.287 -0.028 0.000 1.029 75 K CB -0.665 31.818 32.500 -0.029 0.000 0.814 75 K HN 0.437 nan 8.250 nan 0.000 0.503 76 N N 1.716 120.389 118.700 -0.045 0.000 2.699 76 N HA -0.216 4.524 4.740 0.001 0.000 0.256 76 N C -1.338 174.107 175.510 -0.109 0.000 0.993 76 N CA 0.871 53.877 53.050 -0.073 0.000 0.759 76 N CB -0.669 37.784 38.487 -0.057 0.000 0.906 76 N HN 0.326 nan 8.380 nan 0.000 0.541 77 Q N -0.035 119.709 119.800 -0.093 0.000 2.309 77 Q HA 0.544 4.884 4.340 0.001 0.000 0.273 77 Q C -0.958 175.032 176.000 -0.016 0.000 1.040 77 Q CA -0.861 54.876 55.803 -0.112 0.000 0.834 77 Q CB 1.709 30.391 28.738 -0.094 0.000 1.345 77 Q HN 0.314 nan 8.270 nan 0.000 0.414 78 F N -1.086 118.789 119.950 -0.124 0.000 2.611 78 F HA 0.908 5.435 4.527 0.001 0.000 0.324 78 F C -0.599 175.316 175.800 0.191 0.000 1.061 78 F CA -1.025 56.975 58.000 -0.001 0.000 0.954 78 F CB 2.120 41.088 39.000 -0.054 0.000 1.301 78 F HN 0.344 nan 8.300 nan 0.000 0.482 79 S N 1.696 117.626 115.700 0.382 0.000 2.533 79 S HA 0.641 5.111 4.470 0.001 0.000 0.271 79 S C -2.121 172.527 174.600 0.080 0.000 1.143 79 S CA -0.599 57.737 58.200 0.227 0.000 0.891 79 S CB 1.521 64.739 63.200 0.030 0.000 1.105 79 S HN 0.948 nan 8.310 nan 0.000 0.468 80 L N 4.964 125.896 121.223 -0.485 0.000 2.307 80 L HA 0.773 5.113 4.340 0.001 0.000 0.284 80 L C -0.947 175.586 176.870 -0.562 0.000 1.023 80 L CA -0.075 54.277 54.840 -0.813 0.000 0.810 80 L CB 0.952 41.905 42.059 -1.844 0.000 1.231 80 L HN 0.678 nan 8.230 nan 0.000 0.423 81 K N 5.485 125.652 120.400 -0.387 0.000 2.450 81 K HA 0.529 4.849 4.320 0.001 0.000 0.257 81 K C -1.355 175.069 176.600 -0.293 0.000 0.953 81 K CA -0.691 55.409 56.287 -0.312 0.000 0.844 81 K CB 1.766 34.140 32.500 -0.210 0.000 1.103 81 K HN 0.628 nan 8.250 nan 0.000 0.429 82 L N 5.194 126.243 121.223 -0.289 0.000 2.280 82 L HA 0.414 4.755 4.340 0.001 0.000 0.287 82 L C -0.155 176.615 176.870 -0.166 0.000 1.023 82 L CA -0.743 53.963 54.840 -0.224 0.000 0.819 82 L CB 0.849 42.782 42.059 -0.209 0.000 1.212 82 L HN 0.847 nan 8.230 nan 0.000 0.420 83 R N 2.521 122.942 120.500 -0.132 0.000 2.596 83 R HA 0.451 4.792 4.340 0.001 0.000 0.267 83 R C -0.074 176.185 176.300 -0.068 0.000 1.026 83 R CA -0.306 55.737 56.100 -0.095 0.000 1.087 83 R CB 1.251 31.501 30.300 -0.083 0.000 1.132 83 R HN 0.610 nan 8.270 nan 0.000 0.531 84 S N -0.474 115.195 115.700 -0.051 0.000 3.791 84 S HA -0.099 4.372 4.470 0.001 0.000 0.393 84 S C -0.133 174.451 174.600 -0.026 0.000 0.936 84 S CA 0.564 58.744 58.200 -0.033 0.000 1.234 84 S CB -1.331 61.854 63.200 -0.025 0.000 0.891 84 S HN 0.464 nan 8.310 nan 0.000 0.519 85 V N 1.816 121.712 119.914 -0.030 0.000 2.686 85 V HA 0.665 4.785 4.120 0.001 0.000 0.295 85 V C 0.999 177.092 176.094 -0.000 0.000 1.055 85 V CA 0.466 62.755 62.300 -0.020 0.000 1.050 85 V CB 1.506 33.309 31.823 -0.034 0.000 0.984 85 V HN 0.777 nan 8.190 nan 0.000 0.482 86 T N 0.819 115.382 114.554 0.015 0.000 2.812 86 T HA 0.684 5.035 4.350 0.001 0.000 0.294 86 T C 1.014 175.738 174.700 0.040 0.000 1.159 86 T CA 0.029 62.143 62.100 0.025 0.000 1.008 86 T CB 1.716 70.598 68.868 0.023 0.000 1.289 86 T HN 0.860 nan 8.240 nan 0.000 0.514 87 A N 1.355 124.201 122.820 0.043 0.000 1.882 87 A HA -0.044 4.277 4.320 0.001 0.000 0.220 87 A C 2.693 180.314 177.584 0.061 0.000 1.253 87 A CA 3.915 55.985 52.037 0.055 0.000 0.664 87 A CB -1.874 17.155 19.000 0.048 0.000 0.838 87 A HN 1.791 nan 8.150 nan 0.000 0.460 88 A N -0.159 122.693 122.820 0.053 0.000 1.894 88 A HA -0.342 3.979 4.320 0.001 0.000 0.220 88 A C 1.663 179.291 177.584 0.073 0.000 1.237 88 A CA 2.276 54.347 52.037 0.056 0.000 0.660 88 A CB -1.181 17.848 19.000 0.048 0.000 0.835 88 A HN 0.622 nan 8.150 nan 0.000 0.461 89 D N -0.448 120.001 120.400 0.081 0.000 2.389 89 D HA -0.063 4.578 4.640 0.001 0.000 0.221 89 D C 0.780 177.195 176.300 0.192 0.000 0.974 89 D CA 1.159 55.236 54.000 0.128 0.000 0.923 89 D CB -0.642 40.215 40.800 0.095 0.000 0.892 89 D HN 0.410 nan 8.370 nan 0.000 0.518 90 T N 0.114 114.750 114.554 0.137 0.000 2.853 90 T HA 0.400 4.750 4.350 0.001 0.000 0.298 90 T C -0.278 174.511 174.700 0.148 0.000 0.978 90 T CA -0.138 62.050 62.100 0.148 0.000 1.152 90 T CB 0.398 69.327 68.868 0.101 0.000 0.914 90 T HN 0.196 nan 8.240 nan 0.000 0.539 91 A N 3.964 126.904 122.820 0.200 0.000 2.490 91 A HA 0.555 4.876 4.320 0.001 0.000 0.292 91 A C -1.103 176.526 177.584 0.074 0.000 1.047 91 A CA -0.776 51.297 52.037 0.060 0.000 0.632 91 A CB 0.676 19.603 19.000 -0.122 0.000 1.323 91 A HN 0.682 nan 8.150 nan 0.000 0.448 92 V N 0.636 120.518 119.914 -0.054 0.000 2.546 92 V HA 0.419 4.540 4.120 0.001 0.000 0.284 92 V C -1.009 174.904 176.094 -0.302 0.000 1.050 92 V CA 0.183 62.398 62.300 -0.141 0.000 0.981 92 V CB 0.552 32.242 31.823 -0.222 0.000 0.990 92 V HN 0.651 nan 8.190 nan 0.000 0.474 93 Y N 4.120 124.259 120.300 -0.268 0.000 2.345 93 Y HA 0.561 5.112 4.550 0.001 0.000 0.331 93 Y C -0.454 175.433 175.900 -0.021 0.000 0.959 93 Y CA -0.597 57.480 58.100 -0.038 0.000 1.204 93 Y CB 1.330 39.815 38.460 0.043 0.000 1.135 93 Y HN 0.552 nan 8.280 nan 0.000 0.477 94 Y N 2.092 122.620 120.300 0.379 0.000 2.341 94 Y HA 0.478 5.029 4.550 0.001 0.000 0.337 94 Y C 0.318 176.281 175.900 0.105 0.000 1.014 94 Y CA -1.405 56.863 58.100 0.280 0.000 1.111 94 Y CB 0.975 39.645 38.460 0.350 0.000 1.194 94 Y HN 0.629 nan 8.280 nan 0.000 0.462 95 c N 1.204 119.783 118.600 -0.035 0.000 2.388 95 c HA 0.979 5.550 4.570 0.001 0.000 0.362 95 c C 0.190 174.185 174.090 -0.159 0.000 1.266 95 c CA -0.659 55.333 56.329 -0.563 0.000 2.028 95 c CB -0.445 41.423 42.510 -1.070 0.000 2.440 95 c HN 0.987 nan 8.230 nan 0.000 0.547 96 A N 3.782 126.486 122.820 -0.193 0.000 2.515 96 A HA 0.867 5.188 4.320 0.001 0.000 0.296 96 A C -0.626 176.902 177.584 -0.092 0.000 1.094 96 A CA -0.727 51.176 52.037 -0.224 0.000 0.718 96 A CB 1.277 19.827 19.000 -0.750 0.000 1.307 96 A HN 1.029 nan 8.150 nan 0.000 0.408 97 R N 1.491 121.899 120.500 -0.153 0.000 2.346 97 R HA 0.342 4.682 4.340 0.001 0.000 0.311 97 R C -1.229 174.851 176.300 -0.367 0.000 0.983 97 R CA -0.373 55.419 56.100 -0.514 0.000 0.880 97 R CB 0.857 30.874 30.300 -0.473 0.000 1.100 97 R HN 0.716 nan 8.270 nan 0.000 0.453 98 E N 4.742 124.715 120.200 -0.379 0.000 2.105 98 E HA 0.113 4.463 4.350 0.001 0.000 0.285 98 E C 0.172 176.684 176.600 -0.147 0.000 1.055 98 E CA -0.293 55.997 56.400 -0.184 0.000 0.843 98 E CB 1.676 31.305 29.700 -0.118 0.000 1.067 98 E HN 0.451 nan 8.360 nan 0.000 0.398 99 R N 1.895 122.345 120.500 -0.082 0.000 2.144 99 R HA 0.195 4.536 4.340 0.001 0.000 0.195 99 R C 0.211 176.510 176.300 -0.001 0.000 1.077 99 R CA 0.335 56.434 56.100 -0.002 0.000 1.120 99 R CB 0.356 30.664 30.300 0.014 0.000 1.060 99 R HN 0.288 nan 8.270 nan 0.000 0.520 100 L N 0.162 121.370 121.223 -0.025 0.000 3.025 100 L HA 0.419 4.760 4.340 0.001 0.000 0.307 100 L C -0.699 176.134 176.870 -0.062 0.000 1.303 100 L CA 0.298 55.115 54.840 -0.039 0.000 0.817 100 L CB 1.159 43.208 42.059 -0.016 0.000 1.227 100 L HN 0.465 nan 8.230 nan 0.000 0.571 101 G N 1.043 109.788 108.800 -0.092 0.000 2.859 101 G HA2 0.084 4.045 3.960 0.001 0.000 0.251 101 G HA3 0.084 4.045 3.960 0.001 0.000 0.251 101 G C -0.102 174.749 174.900 -0.083 0.000 0.978 101 G CA -0.424 44.609 45.100 -0.112 0.000 1.270 101 G HN 0.219 nan 8.290 nan 0.000 0.601 102 I N -2.047 118.470 120.570 -0.089 0.000 7.542 102 I HA -0.055 4.116 4.170 0.001 0.000 0.310 102 I C 1.621 177.740 176.117 0.003 0.000 2.442 102 I CA 0.863 62.143 61.300 -0.032 0.000 1.742 102 I CB -0.947 37.022 38.000 -0.051 0.000 3.562 102 I HN 2.022 nan 8.210 nan 0.000 0.445 103 G N 1.534 110.353 108.800 0.032 0.000 2.711 103 G HA2 0.026 3.986 3.960 0.001 0.000 0.301 103 G HA3 0.026 3.986 3.960 0.001 0.000 0.301 103 G C 0.451 175.488 174.900 0.229 0.000 0.524 103 G CA 0.986 46.107 45.100 0.034 0.000 1.327 103 G HN 0.942 nan 8.290 nan 0.000 0.244 104 D N 1.951 122.395 120.400 0.074 0.000 2.188 104 D HA -0.020 4.621 4.640 0.001 0.000 0.239 104 D C 0.199 176.582 176.300 0.138 0.000 1.059 104 D CA 0.454 54.513 54.000 0.098 0.000 0.931 104 D CB -0.031 40.814 40.800 0.075 0.000 1.011 104 D HN 0.334 nan 8.370 nan 0.000 0.424 105 Y N -0.224 120.123 120.300 0.079 0.000 2.327 105 Y HA 0.331 4.881 4.550 0.001 0.000 0.336 105 Y C -0.107 175.913 175.900 0.201 0.000 1.035 105 Y CA -0.655 57.544 58.100 0.165 0.000 1.165 105 Y CB 0.654 39.162 38.460 0.081 0.000 1.181 105 Y HN 0.089 nan 8.280 nan 0.000 0.494 106 W N 1.252 122.605 121.300 0.088 0.000 2.353 106 W HA 0.686 5.346 4.660 0.000 0.000 0.377 106 W C 0.342 176.960 176.519 0.164 0.000 1.375 106 W CA -0.898 56.505 57.345 0.096 0.000 1.503 106 W CB 0.689 30.137 29.460 -0.021 0.000 1.345 106 W HN 0.600 nan 8.180 nan 0.000 0.683 107 G N -0.887 108.168 108.800 0.424 0.000 2.569 107 G HA2 0.365 4.326 3.960 0.001 0.000 0.300 107 G HA3 0.365 4.326 3.960 0.001 0.000 0.300 107 G C 0.184 175.290 174.900 0.344 0.000 1.269 107 G CA -0.544 44.740 45.100 0.307 0.000 0.959 107 G HN 0.570 nan 8.290 nan 0.000 0.478 108 Q N 0.030 119.969 119.800 0.231 0.000 2.250 108 Q HA 0.068 4.409 4.340 0.001 0.000 0.215 108 Q C 1.210 177.355 176.000 0.241 0.000 1.002 108 Q CA 1.440 57.362 55.803 0.198 0.000 0.910 108 Q CB -0.558 28.250 28.738 0.117 0.000 0.939 108 Q HN 2.038 nan 8.270 nan 0.000 0.416 109 G N -1.024 107.904 108.800 0.214 0.000 2.712 109 G HA2 -0.025 3.936 3.960 0.001 0.000 0.686 109 G HA3 -0.025 3.936 3.960 0.001 0.000 0.686 109 G C -0.706 174.154 174.900 -0.065 0.000 1.181 109 G CA -0.353 44.734 45.100 -0.020 0.000 0.762 109 G HN 0.274 nan 8.290 nan 0.000 0.641 110 T N 2.332 116.809 114.554 -0.128 0.000 2.921 110 T HA 0.554 4.904 4.350 0.001 0.000 0.297 110 T C 0.246 174.926 174.700 -0.032 0.000 1.013 110 T CA -0.618 61.457 62.100 -0.041 0.000 0.990 110 T CB 1.625 70.503 68.868 0.016 0.000 1.023 110 T HN 0.714 nan 8.240 nan 0.000 0.447 111 L N 4.041 125.244 121.223 -0.034 0.000 2.380 111 L HA 0.589 4.930 4.340 0.001 0.000 0.273 111 L C -0.885 175.989 176.870 0.007 0.000 1.138 111 L CA -0.263 54.573 54.840 -0.006 0.000 0.832 111 L CB 0.847 42.880 42.059 -0.042 0.000 1.124 111 L HN 0.388 nan 8.230 nan 0.000 0.454 112 V N 3.895 123.844 119.914 0.058 0.000 2.443 112 V HA 0.308 4.428 4.120 0.001 0.000 0.293 112 V C -0.061 176.052 176.094 0.031 0.000 1.021 112 V CA -0.510 61.788 62.300 -0.003 0.000 0.848 112 V CB 2.137 33.883 31.823 -0.128 0.000 0.998 112 V HN 0.828 nan 8.190 nan 0.000 0.424 113 T N 3.945 118.510 114.554 0.018 0.000 2.875 113 T HA 0.493 4.843 4.350 0.001 0.000 0.284 113 T C -0.343 174.405 174.700 0.079 0.000 0.995 113 T CA -0.396 61.737 62.100 0.054 0.000 1.060 113 T CB 2.019 70.906 68.868 0.032 0.000 0.967 113 T HN 0.422 nan 8.240 nan 0.000 0.476 114 V N 3.799 123.773 119.914 0.099 0.000 2.320 114 V HA 0.609 4.730 4.120 0.001 0.000 0.268 114 V C -0.514 175.646 176.094 0.110 0.000 1.021 114 V CA -0.226 62.125 62.300 0.085 0.000 0.813 114 V CB 0.047 31.903 31.823 0.054 0.000 1.054 114 V HN 1.061 nan 8.190 nan 0.000 0.444 115 S N 2.942 118.726 115.700 0.139 0.000 2.569 115 S HA 0.481 4.951 4.470 0.001 0.000 0.280 115 S C 0.759 175.388 174.600 0.048 0.000 1.111 115 S CA 0.007 58.276 58.200 0.115 0.000 0.887 115 S CB 2.056 65.375 63.200 0.198 0.000 1.095 115 S HN 0.442 nan 8.310 nan 0.000 0.476 116 S N 1.070 116.772 115.700 0.004 0.000 2.474 116 S HA 0.160 4.630 4.470 0.001 0.000 0.235 116 S C 1.306 175.869 174.600 -0.063 0.000 0.997 116 S CA 0.679 58.865 58.200 -0.024 0.000 0.949 116 S CB -0.780 62.403 63.200 -0.027 0.000 0.766 116 S HN 1.068 nan 8.310 nan 0.000 0.517 117 A N 1.336 124.080 122.820 -0.127 0.000 2.387 117 A HA 0.480 4.801 4.320 0.001 0.000 0.251 117 A C 0.681 178.168 177.584 -0.161 0.000 1.113 117 A CA -0.089 51.802 52.037 -0.245 0.000 0.794 117 A CB 0.127 18.773 19.000 -0.590 0.000 1.069 117 A HN 0.274 nan 8.150 nan 0.000 0.506 118 S N -1.516 114.080 115.700 -0.173 0.000 2.704 118 S HA 0.630 5.101 4.470 0.001 0.000 0.305 118 S C 0.455 175.063 174.600 0.012 0.000 1.107 118 S CA -0.049 58.120 58.200 -0.051 0.000 0.993 118 S CB 1.130 64.308 63.200 -0.036 0.000 1.110 118 S HN 1.040 nan 8.310 nan 0.000 0.534 119 T N 1.004 115.627 114.554 0.116 0.000 2.724 119 T HA 0.343 4.693 4.350 0.001 0.000 0.324 119 T C -0.435 174.356 174.700 0.153 0.000 1.071 119 T CA -0.245 61.985 62.100 0.217 0.000 1.061 119 T CB 0.101 69.087 68.868 0.197 0.000 0.990 119 T HN 0.354 nan 8.240 nan 0.000 0.543 120 K N 0.622 121.130 120.400 0.180 0.000 2.636 120 K HA 0.303 4.624 4.320 0.001 0.000 0.286 120 K C -0.011 176.559 176.600 -0.049 0.000 1.100 120 K CA -0.295 56.040 56.287 0.079 0.000 0.991 120 K CB 1.346 33.906 32.500 0.100 0.000 1.323 120 K HN 1.050 nan 8.250 nan 0.000 0.478 121 G N 4.170 112.913 108.800 -0.095 0.000 2.554 121 G HA2 0.234 4.195 3.960 0.001 0.000 0.238 121 G HA3 0.234 4.195 3.960 0.001 0.000 0.238 121 G C -2.349 172.441 174.900 -0.183 0.000 1.259 121 G CA -0.495 44.470 45.100 -0.225 0.000 0.843 121 G HN 0.259 nan 8.290 nan 0.000 0.582 122 P HA 0.296 nan 4.420 nan 0.000 0.286 122 P C -0.527 176.682 177.300 -0.152 0.000 1.261 122 P CA -0.487 62.532 63.100 -0.135 0.000 0.821 122 P CB 1.761 33.280 31.700 -0.302 0.000 1.013 123 S N 0.842 116.446 115.700 -0.160 0.000 2.508 123 S HA 0.398 4.869 4.470 0.001 0.000 0.284 123 S C -0.256 173.987 174.600 -0.594 0.000 1.192 123 S CA -0.622 57.376 58.200 -0.336 0.000 1.070 123 S CB 1.016 64.038 63.200 -0.296 0.000 1.004 123 S HN 0.363 nan 8.310 nan 0.000 0.493 124 V N 4.651 124.182 119.914 -0.639 0.000 2.540 124 V HA 0.671 4.791 4.120 0.001 0.000 0.302 124 V C -1.838 173.875 176.094 -0.635 0.000 1.035 124 V CA -0.679 61.272 62.300 -0.582 0.000 0.873 124 V CB 0.952 32.606 31.823 -0.281 0.000 0.992 124 V HN 0.761 nan 8.190 nan 0.000 0.428 125 F N 6.212 126.170 119.950 0.014 0.000 2.493 125 F HA 0.611 5.138 4.527 0.001 0.000 0.329 125 F C -2.218 173.598 175.800 0.026 0.000 1.126 125 F CA -3.126 54.885 58.000 0.018 0.000 0.937 125 F CB 1.261 40.275 39.000 0.022 0.000 1.146 125 F HN 0.306 nan 8.300 nan 0.000 0.442 126 P HA 0.063 nan 4.420 nan 0.000 0.262 126 P C -0.415 176.972 177.300 0.146 0.000 1.199 126 P CA 0.183 63.369 63.100 0.143 0.000 0.763 126 P CB 0.454 32.225 31.700 0.118 0.000 0.790 127 L N 2.999 124.307 121.223 0.142 0.000 2.356 127 L HA 0.283 4.623 4.340 0.001 0.000 0.282 127 L C 0.866 177.790 176.870 0.090 0.000 1.132 127 L CA -0.791 54.118 54.840 0.114 0.000 0.923 127 L CB -0.116 42.014 42.059 0.118 0.000 1.278 127 L HN 0.419 nan 8.230 nan 0.000 0.436 128 A N 5.781 128.642 122.820 0.069 0.000 2.580 128 A HA 0.186 4.506 4.320 0.001 0.000 0.244 128 A C -1.759 175.843 177.584 0.030 0.000 1.045 128 A CA -0.799 51.268 52.037 0.049 0.000 0.761 128 A CB -0.604 18.418 19.000 0.037 0.000 0.962 128 A HN 0.447 nan 8.150 nan 0.000 0.512 129 P HA -0.104 nan 4.420 nan 0.000 0.276 129 P C 1.519 178.808 177.300 -0.018 0.000 1.300 129 P CA 0.460 63.548 63.100 -0.020 0.000 0.909 129 P CB 0.214 31.893 31.700 -0.035 0.000 1.036 130 S N -0.554 115.125 115.700 -0.035 0.000 2.399 130 S HA -0.289 4.181 4.470 0.001 0.000 0.235 130 S C 1.771 176.363 174.600 -0.013 0.000 1.063 130 S CA 2.330 60.514 58.200 -0.026 0.000 1.070 130 S CB -0.877 62.302 63.200 -0.034 0.000 0.904 130 S HN 0.665 nan 8.310 nan 0.000 0.456 131 S N 0.273 115.967 115.700 -0.010 0.000 4.158 131 S HA -0.419 4.051 4.470 0.001 0.000 0.537 131 S C 1.495 176.093 174.600 -0.004 0.000 1.791 131 S CA 2.530 60.728 58.200 -0.003 0.000 4.169 131 S CB -2.056 61.145 63.200 0.001 0.000 0.780 131 S HN 0.728 nan 8.310 nan 0.000 0.454 132 K N 0.487 120.885 120.400 -0.003 0.000 2.009 132 K HA -0.006 4.315 4.320 0.001 0.000 0.210 132 K C 1.301 177.898 176.600 -0.004 0.000 1.049 132 K CA 1.968 58.253 56.287 -0.003 0.000 0.929 132 K CB -0.496 32.003 32.500 -0.003 0.000 0.714 132 K HN 0.377 nan 8.250 nan 0.000 0.440 133 S N 0.931 116.627 115.700 -0.007 0.000 2.560 133 S HA 0.136 4.606 4.470 0.001 0.000 0.227 133 S C -0.300 174.293 174.600 -0.011 0.000 1.280 133 S CA -0.485 57.711 58.200 -0.008 0.000 1.260 133 S CB 0.341 63.537 63.200 -0.007 0.000 1.002 133 S HN 0.356 nan 8.310 nan 0.000 0.509 134 T N 0.130 114.677 114.554 -0.011 0.000 3.235 134 T HA 0.053 4.404 4.350 0.001 0.000 0.251 134 T C 1.595 176.289 174.700 -0.011 0.000 1.060 134 T CA 0.227 62.319 62.100 -0.014 0.000 0.949 134 T CB 0.062 68.923 68.868 -0.013 0.000 1.020 134 T HN 0.529 nan 8.240 nan 0.000 0.564 135 S N 0.505 116.199 115.700 -0.009 0.000 2.502 135 S HA 0.221 4.691 4.470 0.001 0.000 0.228 135 S C 1.819 176.415 174.600 -0.007 0.000 1.061 135 S CA -0.049 58.147 58.200 -0.007 0.000 0.935 135 S CB -0.459 62.739 63.200 -0.004 0.000 0.809 135 S HN 0.453 nan 8.310 nan 0.000 0.510 136 G N 1.040 109.835 108.800 -0.009 0.000 3.090 136 G HA2 0.440 4.401 3.960 0.001 0.000 0.259 136 G HA3 0.440 4.401 3.960 0.001 0.000 0.259 136 G C 1.184 176.077 174.900 -0.012 0.000 0.797 136 G CA 0.027 45.122 45.100 -0.009 0.000 2.032 136 G HN 0.908 nan 8.290 nan 0.000 0.614 137 G N 1.102 109.895 108.800 -0.012 0.000 3.815 137 G HA2 -0.401 3.560 3.960 0.001 0.000 0.223 137 G HA3 -0.401 3.560 3.960 0.001 0.000 0.223 137 G C 1.135 176.023 174.900 -0.021 0.000 1.393 137 G CA 1.516 46.608 45.100 -0.013 0.000 1.209 137 G HN 1.502 nan 8.290 nan 0.000 0.635 138 T N -0.667 113.873 114.554 -0.024 0.000 2.849 138 T HA 0.831 5.182 4.350 0.001 0.000 0.284 138 T C 0.666 175.339 174.700 -0.045 0.000 1.004 138 T CA 0.565 62.643 62.100 -0.036 0.000 1.021 138 T CB 1.949 70.798 68.868 -0.032 0.000 1.013 138 T HN 1.730 nan 8.240 nan 0.000 0.527 139 A N 0.926 123.706 122.820 -0.067 0.000 3.191 139 A HA 1.009 5.330 4.320 0.001 0.000 0.191 139 A C 0.060 177.592 177.584 -0.088 0.000 1.221 139 A CA -0.351 51.638 52.037 -0.081 0.000 1.399 139 A CB -0.003 18.929 19.000 -0.113 0.000 1.688 139 A HN 2.333 nan 8.150 nan 0.000 0.593 140 A N -1.313 121.430 122.820 -0.129 0.000 1.164 140 A HA 0.434 4.755 4.320 0.001 0.000 0.321 140 A C -0.863 176.647 177.584 -0.123 0.000 0.334 140 A CA -0.257 51.707 52.037 -0.122 0.000 0.386 140 A CB -1.439 17.524 19.000 -0.062 0.000 1.646 140 A HN 1.098 nan 8.150 nan 0.000 0.370 141 L N 1.481 122.601 121.223 -0.171 0.000 2.391 141 L HA 1.038 5.378 4.340 0.001 0.000 0.266 141 L C 0.971 177.858 176.870 0.030 0.000 1.035 141 L CA -0.687 54.093 54.840 -0.101 0.000 0.877 141 L CB 1.712 43.651 42.059 -0.199 0.000 1.504 141 L HN 1.626 nan 8.230 nan 0.000 0.503 142 G N -1.268 107.661 108.800 0.215 0.000 2.356 142 G HA2 0.489 4.449 3.960 0.001 0.000 0.294 142 G HA3 0.489 4.449 3.960 0.001 0.000 0.294 142 G C -2.181 172.944 174.900 0.374 0.000 1.423 142 G CA -0.500 44.819 45.100 0.365 0.000 0.806 142 G HN 0.641 nan 8.290 nan 0.000 0.527 143 c N -0.161 118.614 118.600 0.292 0.000 2.535 143 c HA 0.711 5.282 4.570 0.001 0.000 0.319 143 c C -0.503 173.650 174.090 0.106 0.000 1.171 143 c CA -0.746 55.651 56.329 0.114 0.000 1.394 143 c CB 0.701 43.168 42.510 -0.072 0.000 1.990 143 c HN 0.830 nan 8.230 nan 0.000 0.466 144 L N 3.939 125.219 121.223 0.095 0.000 2.276 144 L HA 0.637 4.978 4.340 0.001 0.000 0.286 144 L C -0.475 176.403 176.870 0.014 0.000 1.024 144 L CA 0.046 54.949 54.840 0.105 0.000 0.826 144 L CB 1.076 43.250 42.059 0.191 0.000 1.211 144 L HN 0.592 nan 8.230 nan 0.000 0.422 145 V N 5.724 125.657 119.914 0.031 0.000 2.304 145 V HA 0.366 4.486 4.120 0.001 0.000 0.262 145 V C 0.335 176.522 176.094 0.155 0.000 1.061 145 V CA -0.560 61.734 62.300 -0.009 0.000 0.872 145 V CB 0.285 32.081 31.823 -0.045 0.000 1.077 145 V HN 0.713 nan 8.190 nan 0.000 0.480 146 K N 2.967 123.406 120.400 0.065 0.000 2.118 146 K HA 0.357 4.677 4.320 0.001 0.000 0.254 146 K C -0.540 176.174 176.600 0.191 0.000 0.961 146 K CA -0.594 55.796 56.287 0.171 0.000 0.876 146 K CB 0.868 33.514 32.500 0.244 0.000 1.077 146 K HN 0.699 nan 8.250 nan 0.000 0.440 147 D N 2.322 122.815 120.400 0.155 0.000 4.201 147 D HA -0.228 4.412 4.640 0.001 0.000 0.238 147 D C -1.365 175.044 176.300 0.182 0.000 1.070 147 D CA 1.485 55.543 54.000 0.096 0.000 1.208 147 D CB -0.738 40.117 40.800 0.091 0.000 0.825 147 D HN 0.539 nan 8.370 nan 0.000 0.404 148 Y N -0.378 119.961 120.300 0.066 0.000 2.656 148 Y HA 0.768 5.319 4.550 0.001 0.000 0.334 148 Y C -1.791 174.258 175.900 0.249 0.000 1.179 148 Y CA -1.567 56.563 58.100 0.049 0.000 1.050 148 Y CB 1.329 39.732 38.460 -0.096 0.000 1.308 148 Y HN 0.106 nan 8.280 nan 0.000 0.456 149 F N 2.505 122.613 119.950 0.264 0.000 2.635 149 F HA 0.751 5.278 4.527 0.001 0.000 0.314 149 F C -3.007 173.055 175.800 0.437 0.000 1.119 149 F CA -1.878 56.306 58.000 0.307 0.000 1.000 149 F CB 2.663 41.722 39.000 0.099 0.000 1.278 149 F HN 0.412 nan 8.300 nan 0.000 0.446 150 P HA 0.326 nan 4.420 nan 0.000 0.301 150 P C -1.282 176.067 177.300 0.080 0.000 1.309 150 P CA -0.434 62.511 63.100 -0.258 0.000 0.782 150 P CB 0.986 32.500 31.700 -0.310 0.000 1.282 151 E N 0.341 120.478 120.200 -0.105 0.000 2.374 151 E HA 0.261 4.612 4.350 0.001 0.000 0.260 151 E C -1.919 174.604 176.600 -0.128 0.000 1.101 151 E CA -1.377 54.959 56.400 -0.107 0.000 0.907 151 E CB -0.050 29.455 29.700 -0.325 0.000 1.014 151 E HN 0.400 nan 8.360 nan 0.000 0.427 152 P HA 0.228 nan 4.420 nan 0.000 0.292 152 P C -1.249 175.980 177.300 -0.118 0.000 1.300 152 P CA -0.521 62.524 63.100 -0.093 0.000 0.900 152 P CB 1.438 33.087 31.700 -0.084 0.000 1.139 153 V N 1.281 121.154 119.914 -0.067 0.000 2.881 153 V HA 0.756 4.877 4.120 0.001 0.000 0.316 153 V C -0.477 175.561 176.094 -0.094 0.000 1.070 153 V CA -0.262 61.950 62.300 -0.146 0.000 0.976 153 V CB 2.085 33.677 31.823 -0.385 0.000 1.038 153 V HN 0.938 nan 8.190 nan 0.000 0.446 154 T N 1.935 116.432 114.554 -0.096 0.000 2.933 154 T HA 0.664 5.015 4.350 0.001 0.000 0.305 154 T C -1.119 173.536 174.700 -0.076 0.000 1.092 154 T CA -0.624 61.440 62.100 -0.059 0.000 1.008 154 T CB 1.413 70.255 68.868 -0.043 0.000 1.102 154 T HN 0.935 nan 8.240 nan 0.000 0.469 155 V N 2.059 121.938 119.914 -0.058 0.000 2.656 155 V HA 0.892 5.013 4.120 0.001 0.000 0.307 155 V C -0.292 175.753 176.094 -0.081 0.000 1.051 155 V CA 0.100 62.331 62.300 -0.115 0.000 0.893 155 V CB 1.762 33.495 31.823 -0.150 0.000 0.999 155 V HN 1.477 nan 8.190 nan 0.000 0.426 156 S N 5.282 120.898 115.700 -0.140 0.000 2.751 156 S HA 0.778 5.248 4.470 0.001 0.000 0.310 156 S C -1.488 172.986 174.600 -0.211 0.000 1.128 156 S CA -0.760 57.414 58.200 -0.043 0.000 0.931 156 S CB 1.838 65.046 63.200 0.013 0.000 1.177 156 S HN 0.792 nan 8.310 nan 0.000 0.530 157 W N 2.152 123.471 121.300 0.032 0.000 2.532 157 W HA 0.469 5.130 4.660 0.001 0.000 0.321 157 W C -0.186 176.352 176.519 0.030 0.000 1.037 157 W CA -0.327 57.045 57.345 0.046 0.000 1.220 157 W CB 0.925 30.427 29.460 0.070 0.000 1.361 157 W HN 0.953 nan 8.180 nan 0.000 0.468 158 N N 2.617 121.444 118.700 0.211 0.000 2.789 158 N HA -0.325 4.415 4.740 0.001 0.000 0.309 158 N C 0.346 175.895 175.510 0.066 0.000 1.174 158 N CA 0.915 54.029 53.050 0.106 0.000 0.740 158 N CB -0.522 38.026 38.487 0.101 0.000 1.019 158 N HN 0.655 nan 8.380 nan 0.000 0.571 159 S N 1.338 117.055 115.700 0.029 0.000 3.521 159 S HA -0.171 4.300 4.470 0.001 0.000 0.328 159 S C 1.352 175.972 174.600 0.035 0.000 1.165 159 S CA 1.918 60.129 58.200 0.019 0.000 0.941 159 S CB -1.690 61.517 63.200 0.012 0.000 0.951 159 S HN 2.014 nan 8.310 nan 0.000 0.539 160 G N -0.353 108.481 108.800 0.056 0.000 2.321 160 G HA2 -0.175 3.786 3.960 0.001 0.000 0.287 160 G HA3 -0.175 3.786 3.960 0.001 0.000 0.287 160 G C 0.745 175.691 174.900 0.077 0.000 1.018 160 G CA 1.059 46.203 45.100 0.075 0.000 0.855 160 G HN 1.702 nan 8.290 nan 0.000 0.507 161 A N -1.077 121.791 122.820 0.081 0.000 2.063 161 A HA 0.560 4.881 4.320 0.001 0.000 0.211 161 A C 1.288 178.912 177.584 0.066 0.000 1.177 161 A CA 0.461 52.532 52.037 0.057 0.000 0.759 161 A CB 0.279 19.298 19.000 0.031 0.000 0.857 161 A HN 0.784 nan 8.150 nan 0.000 0.468 162 L N 0.687 121.977 121.223 0.110 0.000 2.361 162 L HA 0.212 4.553 4.340 0.001 0.000 0.278 162 L C 1.179 178.103 176.870 0.089 0.000 1.113 162 L CA 0.364 55.262 54.840 0.097 0.000 0.849 162 L CB 1.435 43.578 42.059 0.140 0.000 1.155 162 L HN 0.409 nan 8.230 nan 0.000 0.452 163 T N 1.005 115.582 114.554 0.038 0.000 3.330 163 T HA 0.101 4.452 4.350 0.001 0.000 0.240 163 T C 0.670 175.371 174.700 0.002 0.000 0.988 163 T CA 0.536 62.657 62.100 0.036 0.000 1.253 163 T CB 0.095 68.984 68.868 0.034 0.000 1.163 163 T HN 0.676 nan 8.240 nan 0.000 0.382 164 S N 0.517 116.209 115.700 -0.013 0.000 2.576 164 S HA 0.508 4.979 4.470 0.001 0.000 0.276 164 S C 0.957 175.509 174.600 -0.080 0.000 1.339 164 S CA 0.084 58.266 58.200 -0.030 0.000 1.039 164 S CB 0.396 63.584 63.200 -0.020 0.000 0.902 164 S HN 1.393 nan 8.310 nan 0.000 0.516 165 G N -0.131 108.605 108.800 -0.106 0.000 2.392 165 G HA2 0.000 3.961 3.960 0.001 0.000 0.290 165 G HA3 0.000 3.961 3.960 0.001 0.000 0.290 165 G C -0.349 174.364 174.900 -0.311 0.000 1.032 165 G CA 0.052 45.026 45.100 -0.210 0.000 1.269 165 G HN 1.927 nan 8.290 nan 0.000 0.511 166 V N 2.661 122.380 119.914 -0.325 0.000 2.697 166 V HA 0.679 4.800 4.120 0.001 0.000 0.300 166 V C -1.108 174.913 176.094 -0.122 0.000 1.115 166 V CA -1.176 60.950 62.300 -0.290 0.000 0.912 166 V CB 1.766 33.460 31.823 -0.216 0.000 1.024 166 V HN 0.579 nan 8.190 nan 0.000 0.431 167 H N 3.635 122.706 119.070 0.003 0.000 2.511 167 H HA 0.585 5.142 4.556 0.001 0.000 0.328 167 H C -0.242 175.141 175.328 0.091 0.000 1.044 167 H CA -0.511 55.507 56.048 -0.050 0.000 1.212 167 H CB 1.944 31.572 29.762 -0.224 0.000 1.428 167 H HN 0.655 nan 8.280 nan 0.000 0.483 168 T N 5.216 119.887 114.554 0.195 0.000 2.753 168 T HA 0.279 4.629 4.350 0.001 0.000 0.297 168 T C 0.474 175.266 174.700 0.152 0.000 0.981 168 T CA -0.446 61.800 62.100 0.244 0.000 0.956 168 T CB -0.146 68.838 68.868 0.194 0.000 0.936 168 T HN 0.224 nan 8.240 nan 0.000 0.463 169 F N 3.661 123.684 119.950 0.122 0.000 2.444 169 F HA 0.324 4.852 4.527 0.001 0.000 0.331 169 F C -1.428 174.411 175.800 0.066 0.000 1.167 169 F CA -2.060 55.990 58.000 0.084 0.000 1.262 169 F CB 0.098 39.150 39.000 0.087 0.000 1.196 169 F HN 0.345 nan 8.300 nan 0.000 0.583 170 P HA 0.126 nan 4.420 nan 0.000 0.267 170 P C -1.136 176.265 177.300 0.168 0.000 1.200 170 P CA -0.140 63.044 63.100 0.140 0.000 0.772 170 P CB 0.480 32.245 31.700 0.109 0.000 0.855 171 A N 2.155 125.038 122.820 0.105 0.000 2.282 171 A HA 0.625 4.945 4.320 0.001 0.000 0.319 171 A C -0.565 177.089 177.584 0.118 0.000 1.121 171 A CA -0.471 51.639 52.037 0.122 0.000 0.836 171 A CB 0.689 19.762 19.000 0.122 0.000 1.146 171 A HN 0.348 nan 8.150 nan 0.000 0.494 172 V N 0.696 120.708 119.914 0.164 0.000 2.628 172 V HA 0.515 4.636 4.120 0.001 0.000 0.306 172 V C -0.383 175.849 176.094 0.230 0.000 1.045 172 V CA -0.718 61.685 62.300 0.171 0.000 0.905 172 V CB 1.247 33.130 31.823 0.101 0.000 0.997 172 V HN 0.820 nan 8.190 nan 0.000 0.436 173 L N 3.553 124.893 121.223 0.194 0.000 2.305 173 L HA 0.489 4.830 4.340 0.001 0.000 0.281 173 L C 0.087 176.925 176.870 -0.052 0.000 1.085 173 L CA 0.547 55.366 54.840 -0.035 0.000 0.813 173 L CB 1.130 43.154 42.059 -0.057 0.000 1.157 173 L HN 0.778 nan 8.230 nan 0.000 0.436 174 Q N 2.325 122.061 119.800 -0.107 0.000 2.222 174 Q HA 0.325 4.666 4.340 0.001 0.000 0.252 174 Q C 1.252 177.214 176.000 -0.062 0.000 0.926 174 Q CA -0.186 55.581 55.803 -0.059 0.000 0.899 174 Q CB 1.676 30.384 28.738 -0.049 0.000 1.250 174 Q HN 0.863 nan 8.270 nan 0.000 0.441 175 S N 0.670 116.348 115.700 -0.036 0.000 2.408 175 S HA -0.265 4.205 4.470 0.001 0.000 0.241 175 S C 1.437 176.010 174.600 -0.045 0.000 1.080 175 S CA 1.911 60.092 58.200 -0.033 0.000 1.109 175 S CB -0.610 62.578 63.200 -0.021 0.000 0.966 175 S HN 0.817 nan 8.310 nan 0.000 0.449 176 S N 1.448 117.121 115.700 -0.046 0.000 3.188 176 S HA 0.349 4.820 4.470 0.001 0.000 0.257 176 S C 1.418 175.972 174.600 -0.077 0.000 1.163 176 S CA 0.312 58.481 58.200 -0.052 0.000 1.259 176 S CB -1.300 61.879 63.200 -0.035 0.000 0.995 176 S HN 0.936 nan 8.310 nan 0.000 0.474 177 G N 0.510 109.255 108.800 -0.091 0.000 2.271 177 G HA2 -0.293 3.667 3.960 0.001 0.000 0.277 177 G HA3 -0.293 3.667 3.960 0.001 0.000 0.277 177 G C 0.095 174.913 174.900 -0.135 0.000 1.004 177 G CA 1.197 46.229 45.100 -0.113 0.000 0.679 177 G HN 0.625 nan 8.290 nan 0.000 0.540 178 L N -1.601 119.522 121.223 -0.168 0.000 2.313 178 L HA 0.651 4.992 4.340 0.001 0.000 0.268 178 L C 0.143 176.771 176.870 -0.402 0.000 1.010 178 L CA -1.372 53.342 54.840 -0.211 0.000 0.814 178 L CB 1.211 43.222 42.059 -0.080 0.000 1.304 178 L HN 0.007 nan 8.230 nan 0.000 0.441 179 Y N -0.069 119.993 120.300 -0.396 0.000 2.376 179 Y HA 0.414 4.965 4.550 0.001 0.000 0.325 179 Y C 0.367 175.903 175.900 -0.608 0.000 1.199 179 Y CA -0.386 57.357 58.100 -0.596 0.000 1.206 179 Y CB 1.909 39.834 38.460 -0.891 0.000 1.229 179 Y HN 0.352 nan 8.280 nan 0.000 0.480 180 S N 3.282 118.964 115.700 -0.031 0.000 2.619 180 S HA 0.621 5.092 4.470 0.001 0.000 0.280 180 S C -1.693 173.036 174.600 0.215 0.000 1.150 180 S CA -0.644 57.640 58.200 0.139 0.000 0.978 180 S CB 0.462 63.726 63.200 0.107 0.000 1.041 180 S HN 0.659 nan 8.310 nan 0.000 0.485 181 L N 3.912 125.325 121.223 0.317 0.000 2.342 181 L HA 0.819 5.159 4.340 0.001 0.000 0.271 181 L C -0.316 176.664 176.870 0.182 0.000 1.008 181 L CA -0.233 54.760 54.840 0.254 0.000 0.818 181 L CB 2.077 44.311 42.059 0.292 0.000 1.296 181 L HN 0.644 nan 8.230 nan 0.000 0.427 182 S N 1.887 117.690 115.700 0.172 0.000 2.501 182 S HA 0.580 5.050 4.470 0.001 0.000 0.301 182 S C -0.671 174.096 174.600 0.278 0.000 1.096 182 S CA -0.431 57.854 58.200 0.143 0.000 1.063 182 S CB 1.482 64.654 63.200 -0.046 0.000 1.042 182 S HN 0.637 nan 8.310 nan 0.000 0.494 183 S N 4.524 120.393 115.700 0.282 0.000 2.279 183 S HA 0.429 4.899 4.470 0.001 0.000 0.176 183 S C -0.210 174.690 174.600 0.501 0.000 1.554 183 S CA -0.608 57.837 58.200 0.408 0.000 1.242 183 S CB -0.476 62.919 63.200 0.325 0.000 1.163 183 S HN 0.913 nan 8.310 nan 0.000 0.449 184 V N 2.119 122.284 119.914 0.418 0.000 3.385 184 V HA 0.889 5.010 4.120 0.001 0.000 0.301 184 V C 0.217 176.350 176.094 0.065 0.000 1.082 184 V CA -0.351 62.103 62.300 0.258 0.000 1.085 184 V CB 1.369 33.331 31.823 0.232 0.000 1.152 184 V HN 0.665 nan 8.190 nan 0.000 0.465 185 V N 0.751 120.548 119.914 -0.196 0.000 2.851 185 V HA 0.483 4.604 4.120 0.001 0.000 0.290 185 V C -0.340 175.527 176.094 -0.379 0.000 1.330 185 V CA 0.456 62.476 62.300 -0.466 0.000 0.944 185 V CB 1.929 33.101 31.823 -1.085 0.000 1.090 185 V HN 1.517 nan 8.190 nan 0.000 0.436 186 T N 5.729 120.089 114.554 -0.324 0.000 2.780 186 T HA 0.725 5.076 4.350 0.001 0.000 0.294 186 T C -0.916 173.650 174.700 -0.222 0.000 0.949 186 T CA 0.049 62.008 62.100 -0.236 0.000 1.074 186 T CB 0.984 69.742 68.868 -0.184 0.000 0.910 186 T HN 0.965 nan 8.240 nan 0.000 0.501 187 V N 6.997 126.789 119.914 -0.204 0.000 3.147 187 V HA 0.656 4.777 4.120 0.001 0.000 0.306 187 V C -2.315 173.707 176.094 -0.120 0.000 1.209 187 V CA -2.057 60.141 62.300 -0.170 0.000 1.023 187 V CB 2.897 34.549 31.823 -0.284 0.000 1.059 187 V HN 0.860 nan 8.190 nan 0.000 0.435 188 P HA 0.191 nan 4.420 nan 0.000 0.274 188 P C 0.485 177.758 177.300 -0.044 0.000 1.237 188 P CA 0.096 63.171 63.100 -0.043 0.000 0.793 188 P CB 1.132 32.824 31.700 -0.014 0.000 0.977 189 S N 0.481 116.161 115.700 -0.034 0.000 2.419 189 S HA -0.087 4.384 4.470 0.001 0.000 0.233 189 S C 1.747 176.342 174.600 -0.008 0.000 1.016 189 S CA 1.370 59.553 58.200 -0.027 0.000 0.974 189 S CB -0.401 62.787 63.200 -0.020 0.000 0.786 189 S HN 0.493 nan 8.310 nan 0.000 0.492 190 S N 1.546 117.249 115.700 0.005 0.000 2.436 190 S HA -0.112 4.358 4.470 0.001 0.000 0.208 190 S C 2.175 176.801 174.600 0.043 0.000 1.063 190 S CA 1.379 59.591 58.200 0.021 0.000 1.120 190 S CB -0.929 62.284 63.200 0.021 0.000 1.053 190 S HN 0.785 nan 8.310 nan 0.000 0.407 191 S N 2.482 118.223 115.700 0.069 0.000 2.488 191 S HA -0.141 4.330 4.470 0.001 0.000 0.246 191 S C 1.814 176.525 174.600 0.185 0.000 0.992 191 S CA 1.151 59.419 58.200 0.115 0.000 0.963 191 S CB -0.925 62.355 63.200 0.134 0.000 0.754 191 S HN 0.390 nan 8.310 nan 0.000 0.519 192 L N 1.797 123.096 121.223 0.128 0.000 2.151 192 L HA -0.028 4.312 4.340 0.001 0.000 0.215 192 L C 2.046 178.978 176.870 0.103 0.000 1.084 192 L CA 2.154 57.041 54.840 0.078 0.000 0.764 192 L CB -1.158 40.887 42.059 -0.024 0.000 0.891 192 L HN 0.361 nan 8.230 nan 0.000 0.435 193 G N -1.529 107.320 108.800 0.082 0.000 2.508 193 G HA2 -0.100 3.860 3.960 0.001 0.000 0.212 193 G HA3 -0.100 3.860 3.960 0.001 0.000 0.212 193 G C 1.005 175.951 174.900 0.077 0.000 1.206 193 G CA 0.528 45.669 45.100 0.069 0.000 0.822 193 G HN 0.488 nan 8.290 nan 0.000 0.550 194 T N -1.016 113.579 114.554 0.068 0.000 3.792 194 T HA 0.431 4.782 4.350 0.001 0.000 0.233 194 T C 0.110 174.836 174.700 0.043 0.000 0.860 194 T CA -0.005 62.124 62.100 0.048 0.000 0.915 194 T CB -0.183 68.705 68.868 0.033 0.000 1.216 194 T HN 0.392 nan 8.240 nan 0.000 0.664 195 Q N 0.607 120.444 119.800 0.062 0.000 2.805 195 Q HA 0.252 4.593 4.340 0.001 0.000 0.257 195 Q C -1.079 174.942 176.000 0.035 0.000 0.977 195 Q CA -0.570 55.231 55.803 -0.003 0.000 0.901 195 Q CB 1.497 30.172 28.738 -0.104 0.000 1.778 195 Q HN 0.523 nan 8.270 nan 0.000 0.441 196 T N -0.035 114.495 114.554 -0.040 0.000 2.904 196 T HA 0.607 4.958 4.350 0.001 0.000 0.290 196 T C -0.944 173.708 174.700 -0.081 0.000 1.018 196 T CA 0.097 62.216 62.100 0.031 0.000 1.075 196 T CB 0.442 69.325 68.868 0.024 0.000 0.986 196 T HN 0.397 nan 8.240 nan 0.000 0.523 197 Y N 1.623 121.989 120.300 0.110 0.000 2.322 197 Y HA 0.548 5.098 4.550 0.001 0.000 0.324 197 Y C -0.158 175.888 175.900 0.243 0.000 1.027 197 Y CA -1.054 57.160 58.100 0.190 0.000 1.179 197 Y CB 1.211 39.781 38.460 0.183 0.000 1.136 197 Y HN 0.631 nan 8.280 nan 0.000 0.449 198 I N 2.885 123.644 120.570 0.314 0.000 2.750 198 I HA 0.641 4.811 4.170 0.001 0.000 0.308 198 I C -0.454 175.679 176.117 0.026 0.000 1.016 198 I CA -1.003 60.383 61.300 0.145 0.000 1.098 198 I CB 1.736 39.769 38.000 0.055 0.000 1.279 198 I HN 0.641 nan 8.210 nan 0.000 0.454 199 c N 1.692 120.124 118.600 -0.279 0.000 2.381 199 c HA 0.534 5.105 4.570 0.001 0.000 0.328 199 c C -0.745 173.102 174.090 -0.405 0.000 1.190 199 c CA -0.893 55.032 56.329 -0.672 0.000 1.369 199 c CB -0.483 41.080 42.510 -1.578 0.000 2.029 199 c HN 0.865 nan 8.230 nan 0.000 0.448 200 N N 2.705 121.223 118.700 -0.302 0.000 2.411 200 N HA 0.515 5.255 4.740 0.001 0.000 0.259 200 N C -0.588 174.804 175.510 -0.198 0.000 1.103 200 N CA -0.394 52.544 53.050 -0.188 0.000 0.954 200 N CB 1.343 39.765 38.487 -0.109 0.000 1.085 200 N HN 0.650 nan 8.380 nan 0.000 0.485 201 V N 2.325 122.133 119.914 -0.176 0.000 2.555 201 V HA 0.492 4.613 4.120 0.001 0.000 0.302 201 V C -0.413 175.611 176.094 -0.117 0.000 1.038 201 V CA -0.968 61.236 62.300 -0.161 0.000 0.887 201 V CB 1.538 33.248 31.823 -0.188 0.000 0.991 201 V HN 0.793 nan 8.190 nan 0.000 0.434 202 N N 1.376 120.016 118.700 -0.099 0.000 2.277 202 N HA 0.360 5.100 4.740 0.001 0.000 0.286 202 N C -1.156 174.330 175.510 -0.040 0.000 1.140 202 N CA -0.695 52.318 53.050 -0.063 0.000 0.799 202 N CB 2.069 40.525 38.487 -0.052 0.000 1.596 202 N HN 0.789 nan 8.380 nan 0.000 0.473 203 H N 0.718 119.714 119.070 -0.123 0.000 2.488 203 H HA 0.234 4.791 4.556 0.001 0.000 0.237 203 H C 0.125 175.418 175.328 -0.059 0.000 1.395 203 H CA -0.279 55.699 56.048 -0.118 0.000 1.491 203 H CB 0.740 30.407 29.762 -0.159 0.000 1.567 203 H HN 0.801 nan 8.280 nan 0.000 0.508 204 K N 2.882 123.195 120.400 -0.145 0.000 2.103 204 K HA -0.043 4.277 4.320 0.001 0.000 0.207 204 K C -1.008 175.533 176.600 -0.099 0.000 1.048 204 K CA 1.206 57.438 56.287 -0.092 0.000 0.930 204 K CB -0.185 32.264 32.500 -0.084 0.000 0.716 204 K HN 0.370 nan 8.250 nan 0.000 0.444 205 P HA -0.199 nan 4.420 nan 0.000 0.216 205 P C 1.149 178.487 177.300 0.064 0.000 1.150 205 P CA 1.855 64.878 63.100 -0.128 0.000 0.843 205 P CB 0.068 31.613 31.700 -0.257 0.000 0.787 206 S N -3.862 111.981 115.700 0.238 0.000 2.517 206 S HA 0.106 4.577 4.470 0.001 0.000 0.228 206 S C 0.774 175.464 174.600 0.151 0.000 1.060 206 S CA 0.183 58.536 58.200 0.255 0.000 0.937 206 S CB -0.357 63.020 63.200 0.296 0.000 0.840 206 S HN -0.023 nan 8.310 nan 0.000 0.546 207 N N 1.279 120.082 118.700 0.172 0.000 4.264 207 N HA -0.073 4.667 4.740 0.001 0.000 0.269 207 N C -1.466 174.076 175.510 0.053 0.000 1.047 207 N CA 0.454 53.549 53.050 0.076 0.000 0.677 207 N CB -1.357 37.154 38.487 0.040 0.000 1.439 207 N HN 0.502 nan 8.380 nan 0.000 0.632 208 T N 1.089 115.681 114.554 0.064 0.000 2.867 208 T HA 0.496 4.847 4.350 0.001 0.000 0.282 208 T C 0.483 175.175 174.700 -0.013 0.000 1.000 208 T CA -0.251 61.850 62.100 0.002 0.000 1.042 208 T CB 2.572 71.412 68.868 -0.047 0.000 0.973 208 T HN 0.182 nan 8.240 nan 0.000 0.465 209 K N 2.722 123.102 120.400 -0.033 0.000 2.865 209 K HA 0.425 4.746 4.320 0.001 0.000 0.215 209 K C -1.023 175.543 176.600 -0.056 0.000 1.120 209 K CA -0.518 55.742 56.287 -0.045 0.000 1.037 209 K CB 0.235 32.715 32.500 -0.033 0.000 1.233 209 K HN 0.514 nan 8.250 nan 0.000 0.577 210 V N -0.366 119.501 119.914 -0.078 0.000 2.532 210 V HA 0.654 4.775 4.120 0.001 0.000 0.295 210 V C -0.375 175.662 176.094 -0.095 0.000 1.041 210 V CA -0.472 61.779 62.300 -0.082 0.000 0.926 210 V CB 1.827 33.590 31.823 -0.100 0.000 0.992 210 V HN 0.532 nan 8.190 nan 0.000 0.457 211 D N 2.141 122.495 120.400 -0.078 0.000 2.861 211 D HA 0.239 4.879 4.640 0.001 0.000 0.357 211 D C -0.084 176.176 176.300 -0.067 0.000 1.250 211 D CA -0.424 53.527 54.000 -0.081 0.000 0.802 211 D CB 0.901 41.666 40.800 -0.058 0.000 1.141 211 D HN 0.454 nan 8.370 nan 0.000 0.489 212 K N 1.459 121.811 120.400 -0.079 0.000 2.219 212 K HA 0.194 4.515 4.320 0.001 0.000 0.258 212 K C 0.896 177.483 176.600 -0.023 0.000 1.008 212 K CA 0.016 56.276 56.287 -0.044 0.000 0.928 212 K CB 1.626 34.101 32.500 -0.042 0.000 0.983 212 K HN 0.262 nan 8.250 nan 0.000 0.484 213 K N -1.264 119.153 120.400 0.028 0.000 2.331 213 K HA 0.647 4.967 4.320 0.001 0.000 0.238 213 K C -0.567 176.101 176.600 0.112 0.000 1.058 213 K CA -0.966 55.371 56.287 0.084 0.000 0.871 213 K CB 1.287 33.837 32.500 0.084 0.000 1.292 213 K HN 0.241 nan 8.250 nan 0.000 0.470 214 V N -1.766 118.244 119.914 0.160 0.000 2.841 214 V HA 0.578 4.699 4.120 0.001 0.000 0.310 214 V C -1.246 174.925 176.094 0.128 0.000 1.090 214 V CA -0.836 61.552 62.300 0.145 0.000 0.930 214 V CB 1.645 33.572 31.823 0.174 0.000 1.014 214 V HN 0.950 nan 8.190 nan 0.000 0.425 215 E N 3.141 123.396 120.200 0.091 0.000 2.369 215 E HA 0.634 4.984 4.350 0.001 0.000 0.270 215 E C -2.998 173.633 176.600 0.051 0.000 0.909 215 E CA -2.092 54.352 56.400 0.073 0.000 0.775 215 E CB 1.655 31.393 29.700 0.063 0.000 1.270 215 E HN 0.553 nan 8.360 nan 0.000 0.445 216 P HA -0.009 nan 4.420 nan 0.000 0.272 216 P C 0.072 177.386 177.300 0.024 0.000 1.248 216 P CA -0.047 63.068 63.100 0.024 0.000 0.799 216 P CB 0.650 32.361 31.700 0.019 0.000 0.997 217 K N 0.000 120.410 120.400 0.017 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.296 56.287 0.015 0.000 0.838 217 K CB 0.000 32.509 32.500 0.015 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543