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 1dq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTXXXXX XXPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS XXXXXXGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 1.656 122.054 120.400 -0.003 0.000 2.382 2 D HA 0.410 5.053 4.640 0.006 0.000 0.245 2 D C 0.043 176.354 176.300 0.019 0.000 1.120 2 D CA 0.788 54.783 54.000 -0.008 0.000 0.890 2 D CB 0.973 41.738 40.800 -0.058 0.000 1.201 2 D HN 0.385 nan 8.370 nan 0.000 0.433 3 T N 2.491 117.067 114.554 0.036 0.000 2.727 3 T HA 0.400 4.754 4.350 0.006 0.000 0.298 3 T C 0.199 174.933 174.700 0.057 0.000 0.942 3 T CA -0.395 61.745 62.100 0.066 0.000 0.997 3 T CB 0.144 69.062 68.868 0.083 0.000 0.917 3 T HN 0.098 nan 8.240 nan 0.000 0.487 4 I N 3.596 124.210 120.570 0.073 0.000 2.530 4 I HA 0.500 4.673 4.170 0.006 0.000 0.297 4 I C -0.426 175.764 176.117 0.122 0.000 1.011 4 I CA -0.776 60.546 61.300 0.036 0.000 1.107 4 I CB 2.157 40.036 38.000 -0.202 0.000 1.285 4 I HN 0.292 nan 8.210 nan 0.000 0.436 5 V N 5.205 125.176 119.914 0.096 0.000 2.531 5 V HA 0.920 5.044 4.120 0.006 0.000 0.301 5 V C -0.403 175.755 176.094 0.107 0.000 1.034 5 V CA -0.417 61.956 62.300 0.121 0.000 0.865 5 V CB 1.490 33.379 31.823 0.110 0.000 0.995 5 V HN 0.879 nan 8.190 nan 0.000 0.424 6 A N 4.354 127.264 122.820 0.151 0.000 2.556 6 A HA 0.943 5.266 4.320 0.006 0.000 0.294 6 A C -1.553 176.143 177.584 0.186 0.000 1.091 6 A CA -0.613 51.510 52.037 0.143 0.000 0.704 6 A CB 2.347 21.406 19.000 0.098 0.000 1.300 6 A HN 0.639 nan 8.150 nan 0.000 0.406 7 V N 2.128 122.172 119.914 0.217 0.000 2.409 7 V HA 0.543 4.666 4.120 0.006 0.000 0.290 7 V C -0.764 175.404 176.094 0.122 0.000 1.017 7 V CA -0.306 62.113 62.300 0.198 0.000 0.841 7 V CB 1.188 33.185 31.823 0.289 0.000 1.003 7 V HN 1.086 nan 8.190 nan 0.000 0.426 8 E N 5.560 125.783 120.200 0.038 0.000 2.336 8 E HA 0.846 5.199 4.350 0.006 0.000 0.267 8 E C -1.380 175.086 176.600 -0.223 0.000 0.906 8 E CA -0.882 55.484 56.400 -0.056 0.000 0.781 8 E CB 2.241 31.944 29.700 0.006 0.000 1.261 8 E HN 0.410 nan 8.360 nan 0.000 0.436 9 L N 1.576 122.581 121.223 -0.363 0.000 2.376 9 L HA 0.653 4.997 4.340 0.006 0.000 0.275 9 L C -1.282 175.382 176.870 -0.344 0.000 0.987 9 L CA -0.678 53.758 54.840 -0.674 0.000 0.828 9 L CB 1.462 42.767 42.059 -1.258 0.000 1.249 9 L HN 0.810 nan 8.230 nan 0.000 0.409 10 D N -0.377 119.889 120.400 -0.223 0.000 2.655 10 D HA 0.361 5.005 4.640 0.006 0.000 0.229 10 D C -0.031 176.317 176.300 0.079 0.000 1.229 10 D CA -0.546 53.452 54.000 -0.005 0.000 0.807 10 D CB 1.943 42.812 40.800 0.116 0.000 1.514 10 D HN 0.360 nan 8.370 nan 0.000 0.444 11 T N -1.744 112.783 114.554 -0.045 0.000 3.215 11 T HA 0.239 4.593 4.350 0.006 0.000 0.271 11 T C -0.386 174.261 174.700 -0.088 0.000 1.012 11 T CA -0.396 61.679 62.100 -0.041 0.000 0.899 11 T CB -0.826 67.953 68.868 -0.149 0.000 1.089 11 T HN 0.311 nan 8.240 nan 0.000 0.552 12 Y N 3.360 123.734 120.300 0.124 0.000 2.377 12 Y HA 0.296 4.850 4.550 0.006 0.000 0.330 12 Y C -0.721 175.241 175.900 0.104 0.000 1.108 12 Y CA -2.278 55.880 58.100 0.097 0.000 1.308 12 Y CB 0.556 39.075 38.460 0.098 0.000 1.216 12 Y HN 0.097 nan 8.280 nan 0.000 0.518 13 P HA -0.215 nan 4.420 nan 0.000 0.202 13 P C -0.664 176.712 177.300 0.127 0.000 1.171 13 P CA 0.996 64.183 63.100 0.145 0.000 0.925 13 P CB 0.035 31.805 31.700 0.116 0.000 0.760 14 N N -0.385 118.377 118.700 0.104 0.000 2.620 14 N HA -0.109 4.634 4.740 0.006 0.000 0.293 14 N C -0.399 175.134 175.510 0.038 0.000 1.178 14 N CA 0.949 54.036 53.050 0.062 0.000 0.750 14 N CB -1.428 37.095 38.487 0.059 0.000 0.949 14 N HN 0.286 nan 8.380 nan 0.000 0.555 24 H N 1.292 120.645 119.070 0.473 0.000 2.902 24 H HA 0.633 5.192 4.556 0.006 0.000 0.297 24 H C -1.809 173.651 175.328 0.220 0.000 1.406 24 H CA -0.882 55.378 56.048 0.354 0.000 1.134 24 H CB 1.824 31.701 29.762 0.193 0.000 1.833 24 H HN 0.378 nan 8.280 nan 0.000 0.527 25 I N 0.246 120.832 120.570 0.027 0.000 2.689 25 I HA 0.727 4.900 4.170 0.006 0.000 0.299 25 I C -0.787 175.380 176.117 0.083 0.000 1.059 25 I CA -0.507 60.697 61.300 -0.159 0.000 1.055 25 I CB 2.048 39.933 38.000 -0.193 0.000 1.243 25 I HN 0.931 nan 8.210 nan 0.000 0.425 26 G N 6.633 115.467 108.800 0.056 0.000 2.692 26 G HA2 0.570 4.533 3.960 0.006 0.000 0.291 26 G HA3 0.570 4.533 3.960 0.006 0.000 0.291 26 G C -1.715 173.237 174.900 0.086 0.000 1.423 26 G CA -0.622 44.555 45.100 0.129 0.000 0.843 26 G HN 0.546 nan 8.290 nan 0.000 0.486 27 I N 1.567 122.172 120.570 0.059 0.000 2.355 27 I HA 0.288 4.462 4.170 0.006 0.000 0.288 27 I C -1.079 175.024 176.117 -0.023 0.000 0.999 27 I CA -0.740 60.586 61.300 0.043 0.000 1.163 27 I CB 1.825 39.847 38.000 0.036 0.000 1.316 27 I HN 0.234 nan 8.210 nan 0.000 0.454 28 D N 7.666 128.097 120.400 0.051 0.000 2.278 28 D HA 0.459 5.103 4.640 0.006 0.000 0.245 28 D C -0.345 176.000 176.300 0.076 0.000 1.052 28 D CA -0.219 53.808 54.000 0.045 0.000 0.834 28 D CB 2.761 43.679 40.800 0.197 0.000 1.194 28 D HN 0.178 nan 8.370 nan 0.000 0.481 29 I N 2.482 123.050 120.570 -0.003 0.000 2.464 29 I HA 0.120 4.293 4.170 0.006 0.000 0.277 29 I C 0.867 177.015 176.117 0.053 0.000 1.040 29 I CA -0.392 60.934 61.300 0.043 0.000 1.153 29 I CB 0.788 38.793 38.000 0.008 0.000 1.274 29 I HN 0.463 nan 8.210 nan 0.000 0.469 30 K N 1.406 121.899 120.400 0.155 0.000 3.529 30 K HA -0.207 4.117 4.320 0.006 0.000 0.313 30 K C 0.466 177.092 176.600 0.043 0.000 1.316 30 K CA 1.335 57.724 56.287 0.170 0.000 0.988 30 K CB -0.789 31.764 32.500 0.088 0.000 1.252 30 K HN 0.597 nan 8.250 nan 0.000 0.438 31 S N -0.514 115.045 115.700 -0.235 0.000 2.546 31 S HA 0.401 4.875 4.470 0.006 0.000 0.274 31 S C 0.291 174.209 174.600 -1.137 0.000 1.121 31 S CA -0.330 57.480 58.200 -0.650 0.000 0.887 31 S CB 2.449 65.458 63.200 -0.319 0.000 1.094 31 S HN 0.098 nan 8.310 nan 0.000 0.474 32 V N 3.563 122.659 119.914 -1.363 0.000 3.141 32 V HA 0.229 4.353 4.120 0.006 0.000 0.265 32 V C 0.680 176.568 176.094 -0.344 0.000 1.126 32 V CA 1.005 62.775 62.300 -0.883 0.000 1.141 32 V CB -0.479 31.049 31.823 -0.492 0.000 0.743 32 V HN 0.670 nan 8.190 nan 0.000 0.492 33 R N 2.107 122.424 120.500 -0.306 0.000 2.612 33 R HA 0.257 4.600 4.340 0.006 0.000 0.273 33 R C 0.381 176.592 176.300 -0.148 0.000 1.376 33 R CA 0.087 56.084 56.100 -0.171 0.000 1.171 33 R CB -0.199 30.014 30.300 -0.144 0.000 1.151 33 R HN 0.446 nan 8.270 nan 0.000 0.560 34 S N 3.040 118.681 115.700 -0.099 0.000 2.642 34 S HA -0.066 4.408 4.470 0.006 0.000 0.308 34 S C 1.342 175.869 174.600 -0.122 0.000 1.255 34 S CA 0.122 58.276 58.200 -0.077 0.000 1.057 34 S CB 0.581 63.783 63.200 0.003 0.000 0.785 34 S HN 0.299 nan 8.310 nan 0.000 0.500 35 K N 1.828 122.095 120.400 -0.222 0.000 2.288 35 K HA 0.082 4.405 4.320 0.006 0.000 0.201 35 K C 0.661 177.145 176.600 -0.194 0.000 1.048 35 K CA 0.992 57.077 56.287 -0.337 0.000 0.956 35 K CB -0.021 31.928 32.500 -0.918 0.000 0.746 35 K HN 0.620 nan 8.250 nan 0.000 0.461 36 K N 0.030 120.359 120.400 -0.118 0.000 2.562 36 K HA 0.163 4.487 4.320 0.006 0.000 0.267 36 K C -1.367 175.266 176.600 0.054 0.000 0.938 36 K CA -0.342 55.956 56.287 0.019 0.000 0.840 36 K CB 1.768 34.336 32.500 0.113 0.000 1.390 36 K HN 0.035 nan 8.250 nan 0.000 0.428 37 T N -0.836 113.767 114.554 0.081 0.000 2.787 37 T HA 0.910 5.264 4.350 0.006 0.000 0.297 37 T C -1.362 173.416 174.700 0.129 0.000 1.221 37 T CA -0.731 61.447 62.100 0.129 0.000 1.006 37 T CB 1.798 70.733 68.868 0.112 0.000 1.328 37 T HN 0.741 nan 8.240 nan 0.000 0.509 38 A N 0.802 123.726 122.820 0.174 0.000 2.589 38 A HA 0.730 5.053 4.320 0.006 0.000 0.296 38 A C -0.461 177.262 177.584 0.231 0.000 1.062 38 A CA -0.988 51.146 52.037 0.163 0.000 0.686 38 A CB 1.524 20.606 19.000 0.137 0.000 1.282 38 A HN 1.078 nan 8.150 nan 0.000 0.404 39 K N -0.136 120.388 120.400 0.206 0.000 2.344 39 K HA 0.223 4.547 4.320 0.006 0.000 0.260 39 K C -1.070 175.736 176.600 0.345 0.000 0.988 39 K CA 0.330 56.764 56.287 0.246 0.000 0.909 39 K CB 0.427 33.025 32.500 0.162 0.000 0.968 39 K HN 0.746 nan 8.250 nan 0.000 0.505 40 W N 3.723 125.092 121.300 0.115 0.000 3.216 40 W HA 0.287 4.951 4.660 0.007 0.000 0.335 40 W C -1.546 175.040 176.519 0.113 0.000 1.077 40 W CA -0.801 56.614 57.345 0.116 0.000 1.252 40 W CB 0.598 30.117 29.460 0.099 0.000 1.312 40 W HN 0.441 nan 8.180 nan 0.000 0.446 41 N N 7.078 125.739 118.700 -0.065 0.000 2.739 41 N HA 0.031 4.774 4.740 0.006 0.000 0.266 41 N C 0.355 175.520 175.510 -0.575 0.000 1.168 41 N CA -0.071 52.830 53.050 -0.248 0.000 1.055 41 N CB 0.535 38.981 38.487 -0.069 0.000 1.393 41 N HN 0.470 nan 8.380 nan 0.000 0.514 42 M N 1.825 120.782 119.600 -1.071 0.000 2.390 42 M HA -0.049 4.435 4.480 0.006 0.000 0.353 42 M C -0.361 175.535 176.300 -0.673 0.000 1.623 42 M CA 0.676 55.254 55.300 -1.204 0.000 1.065 42 M CB -0.125 31.646 32.600 -1.382 0.000 2.025 42 M HN 0.304 nan 8.290 nan 0.000 0.461 43 Q N 4.295 123.609 119.800 -0.810 0.000 2.398 43 Q HA 0.236 4.579 4.340 0.006 0.000 0.251 43 Q C -0.314 175.421 176.000 -0.441 0.000 0.999 43 Q CA -0.448 54.931 55.803 -0.707 0.000 0.874 43 Q CB 0.875 29.004 28.738 -1.016 0.000 1.215 43 Q HN 0.576 nan 8.270 nan 0.000 0.470 44 N N 1.273 119.815 118.700 -0.263 0.000 2.452 44 N HA 0.038 4.782 4.740 0.006 0.000 0.266 44 N C 0.682 176.134 175.510 -0.098 0.000 1.175 44 N CA 1.412 54.380 53.050 -0.136 0.000 0.945 44 N CB 0.813 39.234 38.487 -0.111 0.000 1.063 44 N HN 0.921 nan 8.380 nan 0.000 0.472 45 G N 2.349 111.127 108.800 -0.037 0.000 2.157 45 G HA2 -0.206 3.757 3.960 0.006 0.000 0.248 45 G HA3 -0.206 3.757 3.960 0.006 0.000 0.248 45 G C -0.195 174.695 174.900 -0.016 0.000 0.979 45 G CA 0.061 45.152 45.100 -0.015 0.000 0.650 45 G HN 0.563 nan 8.290 nan 0.000 0.529 46 K N 0.376 120.753 120.400 -0.038 0.000 2.207 46 K HA 0.645 4.968 4.320 0.006 0.000 0.255 46 K C 0.282 176.949 176.600 0.111 0.000 0.941 46 K CA -0.780 55.504 56.287 -0.005 0.000 0.825 46 K CB 2.427 34.854 32.500 -0.121 0.000 1.119 46 K HN 0.086 nan 8.250 nan 0.000 0.430 47 V N 1.812 121.774 119.914 0.080 0.000 2.555 47 V HA 0.322 4.446 4.120 0.006 0.000 0.286 47 V C 0.908 176.933 176.094 -0.114 0.000 1.044 47 V CA -0.248 62.038 62.300 -0.023 0.000 1.026 47 V CB 1.011 32.817 31.823 -0.029 0.000 0.981 47 V HN 0.868 nan 8.190 nan 0.000 0.480 48 G N 3.115 111.522 108.800 -0.656 0.000 2.511 48 G HA2 0.703 4.667 3.960 0.006 0.000 0.318 48 G HA3 0.703 4.667 3.960 0.006 0.000 0.318 48 G C -0.754 173.555 174.900 -0.985 0.000 1.210 48 G CA -0.473 43.935 45.100 -1.153 0.000 0.969 48 G HN 0.606 nan 8.290 nan 0.000 0.484 49 T N -0.225 113.967 114.554 -0.604 0.000 2.886 49 T HA 0.700 5.053 4.350 0.006 0.000 0.292 49 T C -0.395 174.073 174.700 -0.386 0.000 1.012 49 T CA -0.187 61.667 62.100 -0.411 0.000 0.982 49 T CB 1.783 70.485 68.868 -0.276 0.000 1.018 49 T HN 1.013 nan 8.240 nan 0.000 0.451 50 A N 2.692 125.144 122.820 -0.614 0.000 2.371 50 A HA 0.769 5.092 4.320 0.006 0.000 0.311 50 A C -1.064 176.146 177.584 -0.624 0.000 1.068 50 A CA -0.773 50.910 52.037 -0.589 0.000 0.744 50 A CB 1.008 19.485 19.000 -0.873 0.000 1.239 50 A HN 0.909 nan 8.150 nan 0.000 0.435 51 H N 1.475 120.456 119.070 -0.149 0.000 2.529 51 H HA 0.565 5.124 4.556 0.006 0.000 0.348 51 H C -1.423 173.890 175.328 -0.025 0.000 1.079 51 H CA -0.259 55.748 56.048 -0.067 0.000 1.198 51 H CB 1.774 31.506 29.762 -0.050 0.000 1.521 51 H HN 0.496 nan 8.280 nan 0.000 0.514 52 I N 4.640 125.274 120.570 0.106 0.000 2.498 52 I HA 0.313 4.487 4.170 0.006 0.000 0.290 52 I C 0.021 176.215 176.117 0.127 0.000 1.032 52 I CA -0.492 60.889 61.300 0.135 0.000 1.073 52 I CB 1.912 40.008 38.000 0.161 0.000 1.251 52 I HN 0.433 nan 8.210 nan 0.000 0.426 53 I N 2.941 123.550 120.570 0.064 0.000 2.865 53 I HA 0.713 4.886 4.170 0.006 0.000 0.302 53 I C -1.774 174.240 176.117 -0.171 0.000 1.140 53 I CA -1.028 60.226 61.300 -0.076 0.000 1.021 53 I CB 2.515 40.475 38.000 -0.067 0.000 1.233 53 I HN 0.609 nan 8.210 nan 0.000 0.427 54 Y N 3.875 123.825 120.300 -0.583 0.000 2.558 54 Y HA 0.569 5.123 4.550 0.005 0.000 0.333 54 Y C -1.942 173.706 175.900 -0.420 0.000 1.125 54 Y CA -0.669 57.092 58.100 -0.565 0.000 1.039 54 Y CB 2.005 39.882 38.460 -0.972 0.000 1.331 54 Y HN 0.959 nan 8.280 nan 0.000 0.456 55 N N 0.114 118.183 118.700 -1.052 0.000 2.405 55 N HA 0.318 5.062 4.740 0.006 0.000 0.274 55 N C -0.769 174.230 175.510 -0.851 0.000 1.170 55 N CA -0.275 52.374 53.050 -0.669 0.000 0.848 55 N CB 1.776 40.049 38.487 -0.356 0.000 1.629 55 N HN 0.444 nan 8.380 nan 0.000 0.481 56 S N -0.235 115.210 115.700 -0.425 0.000 2.607 56 S HA 0.000 4.474 4.470 0.006 0.000 0.224 56 S C 1.014 175.501 174.600 -0.188 0.000 0.969 56 S CA 0.376 58.429 58.200 -0.245 0.000 0.927 56 S CB -0.392 62.786 63.200 -0.036 0.000 0.772 56 S HN 0.387 nan 8.310 nan 0.000 0.533 57 V N 1.869 121.660 119.914 -0.205 0.000 2.500 57 V HA -0.005 4.119 4.120 0.006 0.000 0.243 57 V C 2.000 178.003 176.094 -0.152 0.000 1.039 57 V CA 1.528 63.742 62.300 -0.143 0.000 1.053 57 V CB -0.399 31.351 31.823 -0.122 0.000 0.695 57 V HN 0.420 nan 8.190 nan 0.000 0.463 58 D N -0.254 120.023 120.400 -0.205 0.000 2.271 58 D HA 0.021 4.665 4.640 0.006 0.000 0.206 58 D C 0.927 177.117 176.300 -0.183 0.000 0.967 58 D CA 0.219 54.113 54.000 -0.176 0.000 0.867 58 D CB -0.088 40.605 40.800 -0.179 0.000 0.960 58 D HN 0.361 nan 8.370 nan 0.000 0.509 59 K N 0.157 120.383 120.400 -0.289 0.000 3.096 59 K HA -0.236 4.087 4.320 0.006 0.000 0.266 59 K C 0.127 176.709 176.600 -0.030 0.000 1.043 59 K CA 0.291 56.472 56.287 -0.176 0.000 0.758 59 K CB -1.200 31.278 32.500 -0.036 0.000 1.260 59 K HN 0.123 nan 8.250 nan 0.000 0.481 60 R N 1.235 121.655 120.500 -0.132 0.000 2.439 60 R HA 0.364 4.708 4.340 0.006 0.000 0.310 60 R C -1.182 175.213 176.300 0.160 0.000 0.955 60 R CA -0.857 55.257 56.100 0.023 0.000 0.853 60 R CB 0.905 31.178 30.300 -0.046 0.000 1.171 60 R HN 0.133 nan 8.270 nan 0.000 0.449 61 L N 3.473 124.882 121.223 0.310 0.000 2.257 61 L HA 0.471 4.814 4.340 0.006 0.000 0.290 61 L C -1.256 175.742 176.870 0.212 0.000 1.044 61 L CA 0.458 55.496 54.840 0.330 0.000 0.810 61 L CB 1.504 43.766 42.059 0.339 0.000 1.193 61 L HN 0.597 nan 8.230 nan 0.000 0.425 62 S N 3.653 119.443 115.700 0.148 0.000 2.542 62 S HA 0.979 5.452 4.470 0.006 0.000 0.293 62 S C -0.757 173.910 174.600 0.113 0.000 1.089 62 S CA -0.446 57.821 58.200 0.113 0.000 0.961 62 S CB 1.857 65.092 63.200 0.059 0.000 1.062 62 S HN 0.914 nan 8.310 nan 0.000 0.483 63 A N 1.353 124.233 122.820 0.100 0.000 2.539 63 A HA 0.895 5.218 4.320 0.006 0.000 0.296 63 A C -1.486 176.134 177.584 0.060 0.000 1.073 63 A CA -0.728 51.361 52.037 0.087 0.000 0.700 63 A CB 1.421 20.475 19.000 0.090 0.000 1.296 63 A HN 0.666 nan 8.150 nan 0.000 0.405 64 V N 1.028 120.976 119.914 0.057 0.000 2.733 64 V HA 0.584 4.707 4.120 0.006 0.000 0.306 64 V C -0.821 175.290 176.094 0.029 0.000 1.084 64 V CA -0.508 61.824 62.300 0.052 0.000 0.905 64 V CB 1.812 33.673 31.823 0.063 0.000 1.010 64 V HN 0.795 nan 8.190 nan 0.000 0.424 65 V N 3.450 123.360 119.914 -0.007 0.000 2.680 65 V HA 0.891 5.014 4.120 0.006 0.000 0.309 65 V C -0.253 175.827 176.094 -0.024 0.000 1.052 65 V CA -0.337 61.921 62.300 -0.071 0.000 0.908 65 V CB 2.336 34.059 31.823 -0.166 0.000 1.001 65 V HN 1.067 nan 8.190 nan 0.000 0.431 66 S N 3.243 118.871 115.700 -0.120 0.000 2.537 66 S HA 0.844 5.317 4.470 0.006 0.000 0.270 66 S C -1.609 172.845 174.600 -0.243 0.000 1.142 66 S CA -0.765 57.387 58.200 -0.080 0.000 0.870 66 S CB 1.665 64.874 63.200 0.016 0.000 1.112 66 S HN 0.425 nan 8.310 nan 0.000 0.466 67 Y N 0.102 120.439 120.300 0.062 0.000 2.633 67 Y HA 0.699 5.253 4.550 0.006 0.000 0.339 67 Y C -2.451 173.458 175.900 0.014 0.000 1.045 67 Y CA -2.166 55.944 58.100 0.017 0.000 1.098 67 Y CB 0.875 39.353 38.460 0.030 0.000 1.296 67 Y HN 0.467 nan 8.280 nan 0.000 0.494 68 P HA 0.052 nan 4.420 nan 0.000 0.272 68 P C -0.716 176.636 177.300 0.087 0.000 1.254 68 P CA 0.220 63.379 63.100 0.099 0.000 0.795 68 P CB 0.311 32.051 31.700 0.068 0.000 1.022 69 N N -0.753 117.980 118.700 0.055 0.000 2.758 69 N HA -0.223 4.520 4.740 0.006 0.000 0.248 69 N C 0.149 175.690 175.510 0.052 0.000 1.076 69 N CA 1.098 54.173 53.050 0.042 0.000 0.696 69 N CB -1.903 36.601 38.487 0.029 0.000 0.979 69 N HN 0.717 nan 8.380 nan 0.000 0.550 70 A N -1.145 121.709 122.820 0.056 0.000 2.798 70 A HA -0.258 4.066 4.320 0.006 0.000 0.282 70 A C 0.275 177.907 177.584 0.079 0.000 1.464 70 A CA 1.451 53.522 52.037 0.057 0.000 0.844 70 A CB -1.179 17.846 19.000 0.041 0.000 1.006 70 A HN 0.530 nan 8.150 nan 0.000 0.577 71 D N 0.631 121.098 120.400 0.112 0.000 2.494 71 D HA 0.561 5.205 4.640 0.006 0.000 0.217 71 D C 0.197 176.616 176.300 0.199 0.000 1.153 71 D CA 0.702 54.795 54.000 0.154 0.000 0.954 71 D CB -0.002 40.905 40.800 0.178 0.000 1.034 71 D HN 0.348 nan 8.370 nan 0.000 0.518 72 S N 0.747 116.538 115.700 0.152 0.000 2.759 72 S HA 0.991 5.464 4.470 0.006 0.000 0.310 72 S C -0.794 173.903 174.600 0.162 0.000 1.123 72 S CA -0.756 57.529 58.200 0.142 0.000 0.959 72 S CB 1.920 65.172 63.200 0.087 0.000 1.172 72 S HN 0.531 nan 8.310 nan 0.000 0.539 73 A N 0.643 123.547 122.820 0.140 0.000 2.577 73 A HA 0.737 5.061 4.320 0.006 0.000 0.297 73 A C -0.696 176.940 177.584 0.086 0.000 1.060 73 A CA -0.527 51.593 52.037 0.138 0.000 0.697 73 A CB 1.609 20.738 19.000 0.215 0.000 1.281 73 A HN 0.623 nan 8.150 nan 0.000 0.402 74 T N -0.152 114.450 114.554 0.080 0.000 2.883 74 T HA 0.791 5.144 4.350 0.006 0.000 0.296 74 T C -1.707 173.037 174.700 0.074 0.000 1.117 74 T CA -0.069 62.070 62.100 0.064 0.000 1.006 74 T CB 1.587 70.487 68.868 0.054 0.000 1.191 74 T HN 2.155 nan 8.240 nan 0.000 0.508 75 V N 1.766 121.726 119.914 0.077 0.000 3.023 75 V HA 0.776 4.899 4.120 0.006 0.000 0.294 75 V C -1.500 174.661 176.094 0.111 0.000 1.324 75 V CA -0.293 62.064 62.300 0.096 0.000 0.979 75 V CB 2.293 34.176 31.823 0.100 0.000 1.093 75 V HN 1.085 nan 8.190 nan 0.000 0.434 76 S N 4.556 120.335 115.700 0.132 0.000 2.588 76 S HA 0.844 5.317 4.470 0.006 0.000 0.275 76 S C -1.921 172.819 174.600 0.234 0.000 1.130 76 S CA -0.534 57.757 58.200 0.151 0.000 0.855 76 S CB 2.002 65.257 63.200 0.091 0.000 1.116 76 S HN 1.016 nan 8.310 nan 0.000 0.472 77 Y N 1.153 121.500 120.300 0.079 0.000 2.399 77 Y HA 0.303 4.856 4.550 0.006 0.000 0.327 77 Y C -1.753 174.198 175.900 0.086 0.000 1.111 77 Y CA -0.802 57.344 58.100 0.077 0.000 1.047 77 Y CB 1.215 39.727 38.460 0.086 0.000 1.259 77 Y HN 0.603 nan 8.280 nan 0.000 0.434 78 D N 5.485 125.604 120.400 -0.469 0.000 2.325 78 D HA 0.396 5.040 4.640 0.006 0.000 0.251 78 D C -0.930 175.154 176.300 -0.359 0.000 1.196 78 D CA 0.457 54.274 54.000 -0.305 0.000 0.866 78 D CB 1.852 42.493 40.800 -0.264 0.000 1.101 78 D HN 0.351 nan 8.370 nan 0.000 0.476 79 V N 2.187 122.091 119.914 -0.017 0.000 3.000 79 V HA 0.126 4.250 4.120 0.006 0.000 0.300 79 V C -1.705 174.494 176.094 0.176 0.000 1.251 79 V CA -0.885 61.474 62.300 0.097 0.000 0.972 79 V CB 2.629 34.627 31.823 0.291 0.000 1.065 79 V HN 0.349 nan 8.190 nan 0.000 0.431 80 D N 5.411 125.873 120.400 0.104 0.000 2.441 80 D HA 0.282 4.926 4.640 0.006 0.000 0.221 80 D C 1.259 177.585 176.300 0.044 0.000 1.156 80 D CA -0.098 53.958 54.000 0.094 0.000 0.896 80 D CB 1.091 41.891 40.800 0.000 0.000 1.028 80 D HN 0.627 nan 8.370 nan 0.000 0.509 81 L N 2.338 123.594 121.223 0.055 0.000 2.261 81 L HA -0.177 4.166 4.340 0.006 0.000 0.216 81 L C 1.241 178.052 176.870 -0.099 0.000 1.114 81 L CA 0.784 55.595 54.840 -0.049 0.000 0.777 81 L CB -0.086 41.832 42.059 -0.236 0.000 0.910 81 L HN 0.260 nan 8.230 nan 0.000 0.440 82 D N -0.217 120.001 120.400 -0.304 0.000 2.310 82 D HA -0.124 4.520 4.640 0.006 0.000 0.212 82 D C 1.640 177.598 176.300 -0.571 0.000 0.965 82 D CA 0.784 54.219 54.000 -0.941 0.000 0.879 82 D CB -0.115 40.049 40.800 -1.060 0.000 0.921 82 D HN 0.276 nan 8.370 nan 0.000 0.510 83 N N -0.642 117.917 118.700 -0.234 0.000 2.299 83 N HA 0.035 4.778 4.740 0.006 0.000 0.187 83 N C 1.250 176.761 175.510 0.003 0.000 1.099 83 N CA 0.114 53.103 53.050 -0.101 0.000 0.867 83 N CB 1.160 39.609 38.487 -0.064 0.000 0.974 83 N HN 0.092 nan 8.380 nan 0.000 0.477 84 V N 0.128 120.061 119.914 0.031 0.000 3.048 84 V HA 0.255 4.379 4.120 0.006 0.000 0.241 84 V C 0.815 176.992 176.094 0.138 0.000 1.129 84 V CA 0.501 62.852 62.300 0.084 0.000 1.128 84 V CB 0.556 32.429 31.823 0.084 0.000 0.849 84 V HN 0.018 nan 8.190 nan 0.000 0.475 85 L N 1.777 123.122 121.223 0.203 0.000 2.334 85 L HA 0.480 4.823 4.340 0.006 0.000 0.270 85 L C -2.277 174.857 176.870 0.439 0.000 1.018 85 L CA -1.841 53.167 54.840 0.280 0.000 0.811 85 L CB 1.566 43.792 42.059 0.278 0.000 1.271 85 L HN 0.058 nan 8.230 nan 0.000 0.443 86 P HA 0.044 nan 4.420 nan 0.000 0.276 86 P C 0.029 177.386 177.300 0.094 0.000 1.261 86 P CA -0.377 62.879 63.100 0.260 0.000 0.800 86 P CB 0.936 32.729 31.700 0.155 0.000 1.066 87 E N 0.149 120.178 120.200 -0.285 0.000 2.118 87 E HA -0.147 4.207 4.350 0.006 0.000 0.195 87 E C -0.389 175.825 176.600 -0.644 0.000 0.992 87 E CA 1.030 56.785 56.400 -1.075 0.000 0.804 87 E CB -0.002 29.117 29.700 -0.969 0.000 0.741 87 E HN 0.399 nan 8.360 nan 0.000 0.458 88 W N 0.424 121.601 121.300 -0.206 0.000 2.529 88 W HA 0.410 5.072 4.660 0.004 0.000 0.321 88 W C -0.390 176.095 176.519 -0.058 0.000 1.047 88 W CA -0.841 56.433 57.345 -0.119 0.000 1.216 88 W CB 1.578 30.943 29.460 -0.158 0.000 1.357 88 W HN -0.152 nan 8.180 nan 0.000 0.489 89 V N 0.101 120.128 119.914 0.188 0.000 3.103 89 V HA 0.702 4.826 4.120 0.006 0.000 0.311 89 V C -0.701 175.442 176.094 0.082 0.000 1.322 89 V CA -1.699 60.663 62.300 0.102 0.000 1.063 89 V CB 2.164 34.015 31.823 0.047 0.000 1.090 89 V HN 0.574 nan 8.190 nan 0.000 0.462 90 R N -0.368 120.136 120.500 0.007 0.000 2.888 90 R HA 0.896 5.239 4.340 0.006 0.000 0.266 90 R C -1.417 174.783 176.300 -0.168 0.000 1.020 90 R CA -0.467 55.616 56.100 -0.029 0.000 0.963 90 R CB 2.358 32.639 30.300 -0.031 0.000 1.197 90 R HN 1.082 nan 8.270 nan 0.000 0.481 91 V N -1.855 117.933 119.914 -0.210 0.000 2.962 91 V HA 1.013 5.137 4.120 0.006 0.000 0.313 91 V C -0.294 175.569 176.094 -0.385 0.000 1.099 91 V CA -0.494 61.543 62.300 -0.439 0.000 0.971 91 V CB 1.856 33.416 31.823 -0.439 0.000 1.028 91 V HN 0.937 nan 8.190 nan 0.000 0.430 92 G N 1.674 109.876 108.800 -0.996 0.000 2.548 92 G HA2 0.643 4.607 3.960 0.006 0.000 0.301 92 G HA3 0.643 4.607 3.960 0.006 0.000 0.301 92 G C -2.013 172.248 174.900 -1.065 0.000 1.349 92 G CA -0.965 43.593 45.100 -0.904 0.000 0.792 92 G HN 0.915 nan 8.290 nan 0.000 0.481 93 L N 0.457 121.235 121.223 -0.743 0.000 2.362 93 L HA 0.802 5.146 4.340 0.006 0.000 0.271 93 L C 0.024 176.802 176.870 -0.154 0.000 1.002 93 L CA -0.882 53.617 54.840 -0.569 0.000 0.818 93 L CB 2.150 43.656 42.059 -0.922 0.000 1.298 93 L HN 0.583 nan 8.230 nan 0.000 0.420 94 S N 1.333 116.976 115.700 -0.094 0.000 2.569 94 S HA 0.949 5.423 4.470 0.006 0.000 0.280 94 S C -1.370 173.151 174.600 -0.131 0.000 1.111 94 S CA -0.230 57.915 58.200 -0.091 0.000 0.887 94 S CB 2.071 65.176 63.200 -0.159 0.000 1.095 94 S HN 0.808 nan 8.310 nan 0.000 0.476 95 A N 1.657 124.415 122.820 -0.103 0.000 2.606 95 A HA 0.895 5.219 4.320 0.006 0.000 0.293 95 A C -0.793 176.782 177.584 -0.014 0.000 1.082 95 A CA -0.386 51.617 52.037 -0.057 0.000 0.685 95 A CB 1.480 20.447 19.000 -0.056 0.000 1.284 95 A HN 1.691 nan 8.150 nan 0.000 0.408 96 S N -0.285 115.449 115.700 0.058 0.000 2.550 96 S HA 0.886 5.360 4.470 0.006 0.000 0.270 96 S C -0.454 174.271 174.600 0.208 0.000 1.145 96 S CA 0.140 58.406 58.200 0.112 0.000 0.852 96 S CB 1.511 64.779 63.200 0.113 0.000 1.119 96 S HN 2.136 nan 8.310 nan 0.000 0.465 97 T N -0.817 113.860 114.554 0.205 0.000 2.887 97 T HA 0.892 5.246 4.350 0.006 0.000 0.292 97 T C 0.558 175.442 174.700 0.307 0.000 1.087 97 T CA -0.325 61.910 62.100 0.225 0.000 1.009 97 T CB 1.159 70.113 68.868 0.142 0.000 1.203 97 T HN 1.147 nan 8.240 nan 0.000 0.518 98 G N -0.089 108.924 108.800 0.355 0.000 2.849 98 G HA2 0.489 4.452 3.960 0.006 0.000 0.174 98 G HA3 0.489 4.452 3.960 0.006 0.000 0.174 98 G C -0.377 174.699 174.900 0.293 0.000 1.370 98 G CA -0.802 44.536 45.100 0.396 0.000 1.040 98 G HN 0.693 nan 8.290 nan 0.000 0.582 99 L N 1.204 122.557 121.223 0.217 0.000 2.873 99 L HA 0.450 4.794 4.340 0.006 0.000 0.236 99 L C -1.157 175.599 176.870 -0.190 0.000 1.375 99 L CA 0.055 54.889 54.840 -0.009 0.000 1.239 99 L CB -1.895 40.103 42.059 -0.102 0.000 1.603 99 L HN 0.283 nan 8.230 nan 0.000 0.430 100 Y N -0.413 119.910 120.300 0.038 0.000 2.536 100 Y HA 0.312 4.866 4.550 0.006 0.000 0.347 100 Y C 0.442 176.355 175.900 0.022 0.000 1.000 100 Y CA -1.008 57.107 58.100 0.025 0.000 1.051 100 Y CB 1.465 39.936 38.460 0.018 0.000 1.259 100 Y HN 0.035 nan 8.280 nan 0.000 0.468 101 K N 3.540 124.043 120.400 0.172 0.000 2.183 101 K HA 0.196 4.520 4.320 0.006 0.000 0.272 101 K C -0.882 175.784 176.600 0.110 0.000 1.113 101 K CA 0.003 56.353 56.287 0.105 0.000 0.949 101 K CB -0.088 32.453 32.500 0.068 0.000 1.365 101 K HN 0.871 nan 8.250 nan 0.000 0.420 102 E N 1.678 121.938 120.200 0.100 0.000 2.429 102 E HA 0.307 4.661 4.350 0.006 0.000 0.276 102 E C -1.263 175.377 176.600 0.067 0.000 0.953 102 E CA -1.038 55.408 56.400 0.078 0.000 0.787 102 E CB 1.536 31.277 29.700 0.067 0.000 1.307 102 E HN 0.375 nan 8.360 nan 0.000 0.458 103 T N -0.884 113.710 114.554 0.068 0.000 2.887 103 T HA 0.532 4.886 4.350 0.006 0.000 0.288 103 T C -0.674 174.077 174.700 0.086 0.000 1.021 103 T CA -0.944 61.197 62.100 0.067 0.000 1.000 103 T CB 0.923 69.831 68.868 0.066 0.000 1.034 103 T HN 0.470 nan 8.240 nan 0.000 0.467 104 N N 1.284 120.026 118.700 0.071 0.000 2.813 104 N HA 0.317 5.061 4.740 0.006 0.000 0.282 104 N C -1.020 174.530 175.510 0.067 0.000 1.748 104 N CA -0.515 52.585 53.050 0.082 0.000 0.860 104 N CB 1.070 39.578 38.487 0.035 0.000 1.204 104 N HN 0.670 nan 8.380 nan 0.000 0.490 105 T N 1.027 115.647 114.554 0.110 0.000 2.794 105 T HA 0.306 4.660 4.350 0.006 0.000 0.296 105 T C 0.357 175.149 174.700 0.154 0.000 0.949 105 T CA -0.199 61.957 62.100 0.094 0.000 1.101 105 T CB 0.993 69.923 68.868 0.102 0.000 0.905 105 T HN 0.093 nan 8.240 nan 0.000 0.516 106 I N 4.276 124.897 120.570 0.086 0.000 2.321 106 I HA 0.235 4.408 4.170 0.006 0.000 0.291 106 I C 1.006 177.286 176.117 0.272 0.000 0.998 106 I CA -0.459 60.944 61.300 0.172 0.000 1.227 106 I CB 1.387 39.384 38.000 -0.005 0.000 1.368 106 I HN 0.663 nan 8.210 nan 0.000 0.466 107 L N 4.174 125.604 121.223 0.345 0.000 2.253 107 L HA 0.072 4.416 4.340 0.006 0.000 0.205 107 L C 0.763 177.912 176.870 0.465 0.000 1.078 107 L CA 0.603 55.658 54.840 0.357 0.000 0.805 107 L CB -0.074 42.121 42.059 0.226 0.000 0.963 107 L HN 0.748 nan 8.230 nan 0.000 0.459 108 S N -2.311 113.686 115.700 0.495 0.000 2.570 108 S HA 0.530 5.003 4.470 0.006 0.000 0.270 108 S C -1.989 173.022 174.600 0.684 0.000 1.149 108 S CA -0.700 57.797 58.200 0.494 0.000 0.837 108 S CB 2.502 65.880 63.200 0.297 0.000 1.124 108 S HN 0.172 nan 8.310 nan 0.000 0.465 109 W N 1.572 123.155 121.300 0.471 0.000 3.615 109 W HA 0.713 5.377 4.660 0.008 0.000 0.319 109 W C -1.827 174.958 176.519 0.445 0.000 1.172 109 W CA -0.386 57.260 57.345 0.502 0.000 1.240 109 W CB 1.407 31.223 29.460 0.593 0.000 1.313 109 W HN 0.879 nan 8.180 nan 0.000 0.487 110 S N 5.041 120.901 115.700 0.265 0.000 2.570 110 S HA 0.835 5.309 4.470 0.006 0.000 0.286 110 S C -1.826 172.575 174.600 -0.331 0.000 1.099 110 S CA -0.594 57.513 58.200 -0.155 0.000 0.913 110 S CB 2.322 65.535 63.200 0.022 0.000 1.085 110 S HN 0.402 nan 8.310 nan 0.000 0.480 111 F N 1.010 120.359 119.950 -1.001 0.000 2.628 111 F HA 0.630 5.161 4.527 0.006 0.000 0.309 111 F C -1.272 174.196 175.800 -0.554 0.000 1.108 111 F CA 0.003 57.507 58.000 -0.826 0.000 0.971 111 F CB 1.781 39.996 39.000 -1.308 0.000 1.279 111 F HN 0.529 nan 8.300 nan 0.000 0.441 112 T N 3.284 117.241 114.554 -0.994 0.000 2.921 112 T HA 0.553 4.907 4.350 0.006 0.000 0.297 112 T C -1.429 172.795 174.700 -0.792 0.000 1.013 112 T CA -0.816 60.923 62.100 -0.601 0.000 0.990 112 T CB 1.595 70.329 68.868 -0.222 0.000 1.023 112 T HN 0.612 nan 8.240 nan 0.000 0.447 113 S N 2.518 117.976 115.700 -0.404 0.000 2.538 113 S HA 0.718 5.191 4.470 0.006 0.000 0.288 113 S C -1.422 173.166 174.600 -0.019 0.000 1.108 113 S CA -0.798 57.316 58.200 -0.143 0.000 0.971 113 S CB 0.697 63.963 63.200 0.109 0.000 1.041 113 S HN 0.606 nan 8.310 nan 0.000 0.483 114 K N 3.242 123.647 120.400 0.008 0.000 2.464 114 K HA 0.592 4.915 4.320 0.006 0.000 0.253 114 K C -1.495 175.112 176.600 0.010 0.000 0.933 114 K CA -0.724 55.565 56.287 0.002 0.000 0.801 114 K CB 2.035 34.520 32.500 -0.025 0.000 1.271 114 K HN 0.533 nan 8.250 nan 0.000 0.430 115 L N 2.869 124.087 121.223 -0.007 0.000 2.372 115 L HA 0.446 4.789 4.340 0.006 0.000 0.274 115 L C -0.793 176.066 176.870 -0.018 0.000 0.988 115 L CA -0.785 54.039 54.840 -0.026 0.000 0.833 115 L CB 1.645 43.652 42.059 -0.087 0.000 1.236 115 L HN 0.401 nan 8.230 nan 0.000 0.410 116 K N 2.251 122.642 120.400 -0.014 0.000 2.293 116 K HA 0.380 4.703 4.320 0.006 0.000 0.267 116 K C -0.256 176.339 176.600 -0.007 0.000 1.010 116 K CA -0.328 55.952 56.287 -0.012 0.000 0.875 116 K CB 2.227 34.716 32.500 -0.017 0.000 1.106 116 K HN 0.456 nan 8.250 nan 0.000 0.450 117 S N 1.714 117.413 115.700 -0.002 0.000 2.603 117 S HA 0.078 4.551 4.470 0.006 0.000 0.268 117 S C 1.557 176.160 174.600 0.005 0.000 1.317 117 S CA 0.304 58.507 58.200 0.005 0.000 1.012 117 S CB 0.527 63.734 63.200 0.012 0.000 0.926 117 S HN 0.757 nan 8.310 nan 0.000 0.539 118 N N 2.095 120.800 118.700 0.009 0.000 2.519 118 N HA -0.014 4.730 4.740 0.006 0.000 0.186 118 N C 1.192 176.706 175.510 0.006 0.000 1.062 118 N CA 1.481 54.535 53.050 0.007 0.000 0.910 118 N CB -0.619 37.875 38.487 0.011 0.000 0.958 118 N HN 0.561 nan 8.380 nan 0.000 0.445 119 S N -1.002 114.704 115.700 0.009 0.000 2.375 119 S HA 0.327 4.800 4.470 0.006 0.000 0.231 119 S C 0.474 175.077 174.600 0.005 0.000 1.319 119 S CA 0.361 58.567 58.200 0.009 0.000 0.983 119 S CB 0.178 63.386 63.200 0.013 0.000 0.889 119 S HN 0.575 nan 8.310 nan 0.000 0.489 120 T N -0.139 114.418 114.554 0.005 0.000 2.879 120 T HA 0.567 4.920 4.350 0.006 0.000 0.290 120 T C 0.166 174.868 174.700 0.002 0.000 0.993 120 T CA 0.404 62.505 62.100 0.002 0.000 0.975 120 T CB 0.886 69.754 68.868 0.001 0.000 0.981 120 T HN 1.017 nan 8.240 nan 0.000 0.439 121 H N -1.011 118.059 119.070 -0.001 0.000 2.776 121 H HA -0.066 4.493 4.556 0.006 0.000 0.300 121 H C 0.163 175.493 175.328 0.004 0.000 1.161 121 H CA 1.725 57.773 56.048 -0.000 0.000 1.147 121 H CB -2.489 27.273 29.762 0.000 0.000 1.366 121 H HN 1.153 nan 8.280 nan 0.000 0.397 122 E N 1.027 121.230 120.200 0.006 0.000 2.267 122 E HA 0.588 4.942 4.350 0.006 0.000 0.241 122 E C 0.015 176.621 176.600 0.010 0.000 0.950 122 E CA 0.146 56.554 56.400 0.012 0.000 0.776 122 E CB 0.553 30.262 29.700 0.015 0.000 1.207 122 E HN 0.990 nan 8.360 nan 0.000 0.436 123 T N 2.061 116.621 114.554 0.010 0.000 2.863 123 T HA 0.614 4.968 4.350 0.006 0.000 0.285 123 T C -0.650 174.062 174.700 0.020 0.000 1.009 123 T CA -0.742 61.363 62.100 0.008 0.000 0.989 123 T CB 1.064 69.931 68.868 -0.002 0.000 1.004 123 T HN 0.387 nan 8.240 nan 0.000 0.455 124 N N 1.007 119.720 118.700 0.021 0.000 2.314 124 N HA 0.829 5.573 4.740 0.006 0.000 0.304 124 N C -1.060 174.474 175.510 0.041 0.000 1.073 124 N CA -0.524 52.552 53.050 0.043 0.000 0.822 124 N CB 1.963 40.483 38.487 0.055 0.000 1.280 124 N HN 0.869 nan 8.380 nan 0.000 0.489 125 A N 0.768 123.625 122.820 0.061 0.000 2.609 125 A HA 0.794 5.117 4.320 0.006 0.000 0.291 125 A C -1.971 175.674 177.584 0.101 0.000 1.096 125 A CA -0.475 51.597 52.037 0.060 0.000 0.684 125 A CB 1.280 20.296 19.000 0.027 0.000 1.282 125 A HN 0.523 nan 8.150 nan 0.000 0.412 126 L N 0.789 122.076 121.223 0.107 0.000 2.455 126 L HA 0.847 5.191 4.340 0.006 0.000 0.264 126 L C -1.246 175.687 176.870 0.106 0.000 0.968 126 L CA -0.030 54.902 54.840 0.153 0.000 0.827 126 L CB 2.136 44.340 42.059 0.242 0.000 1.317 126 L HN 1.054 nan 8.230 nan 0.000 0.407 127 H N 4.007 123.068 119.070 -0.016 0.000 2.954 127 H HA 0.744 5.303 4.556 0.006 0.000 0.361 127 H C -1.903 173.359 175.328 -0.110 0.000 1.122 127 H CA -0.585 55.376 56.048 -0.145 0.000 1.217 127 H CB 1.496 31.177 29.762 -0.134 0.000 1.776 127 H HN 0.575 nan 8.280 nan 0.000 0.533 128 F N 3.185 122.458 119.950 -1.129 0.000 2.631 128 F HA 0.624 5.154 4.527 0.005 0.000 0.308 128 F C -1.830 173.371 175.800 -0.997 0.000 1.097 128 F CA -1.191 56.199 58.000 -1.017 0.000 0.952 128 F CB 1.905 40.311 39.000 -0.991 0.000 1.307 128 F HN 0.632 nan 8.300 nan 0.000 0.450 129 M N 3.657 122.968 119.600 -0.481 0.000 2.322 129 M HA 0.623 5.106 4.480 0.006 0.000 0.286 129 M C -2.536 173.528 176.300 -0.395 0.000 1.111 129 M CA -0.325 54.805 55.300 -0.283 0.000 0.941 129 M CB 2.093 34.614 32.600 -0.130 0.000 1.671 129 M HN 0.724 nan 8.290 nan 0.000 0.470 130 F N 3.604 123.547 119.950 -0.012 0.000 2.477 130 F HA 0.477 5.008 4.527 0.007 0.000 0.335 130 F C 0.619 176.297 175.800 -0.203 0.000 1.130 130 F CA -0.508 57.357 58.000 -0.226 0.000 0.948 130 F CB 1.503 40.221 39.000 -0.471 0.000 1.154 130 F HN 0.630 nan 8.300 nan 0.000 0.439 131 N N 0.454 119.118 118.700 -0.059 0.000 2.181 131 N HA 0.003 4.747 4.740 0.006 0.000 0.207 131 N C -0.604 174.884 175.510 -0.037 0.000 1.182 131 N CA 0.288 53.341 53.050 0.006 0.000 0.893 131 N CB 1.278 39.783 38.487 0.029 0.000 1.032 131 N HN 0.456 nan 8.380 nan 0.000 0.513 132 Q N -0.012 119.688 119.800 -0.167 0.000 2.309 132 Q HA 0.506 4.850 4.340 0.006 0.000 0.273 132 Q C -2.052 173.801 176.000 -0.245 0.000 1.040 132 Q CA -0.551 55.196 55.803 -0.093 0.000 0.834 132 Q CB 1.383 30.121 28.738 -0.000 0.000 1.345 132 Q HN 0.149 nan 8.270 nan 0.000 0.414 133 F N 1.405 121.449 119.950 0.157 0.000 2.482 133 F HA 0.664 5.194 4.527 0.006 0.000 0.331 133 F C 0.835 176.687 175.800 0.087 0.000 1.115 133 F CA -0.538 57.535 58.000 0.122 0.000 0.955 133 F CB 2.476 41.508 39.000 0.053 0.000 1.136 133 F HN 0.564 nan 8.300 nan 0.000 0.452 134 S N 2.395 118.238 115.700 0.238 0.000 2.610 134 S HA 0.166 4.640 4.470 0.006 0.000 0.273 134 S C 1.373 176.047 174.600 0.122 0.000 1.274 134 S CA -0.640 57.648 58.200 0.147 0.000 1.023 134 S CB 1.163 64.428 63.200 0.109 0.000 0.962 134 S HN 0.830 nan 8.310 nan 0.000 0.523 135 K N 1.435 121.885 120.400 0.083 0.000 2.113 135 K HA -0.184 4.140 4.320 0.006 0.000 0.208 135 K C -0.111 176.515 176.600 0.044 0.000 1.047 135 K CA 1.936 58.257 56.287 0.057 0.000 0.928 135 K CB -0.099 32.426 32.500 0.042 0.000 0.716 135 K HN 0.637 nan 8.250 nan 0.000 0.446 136 D N 0.829 121.256 120.400 0.045 0.000 2.458 136 D HA 0.065 4.708 4.640 0.006 0.000 0.258 136 D C -1.424 174.900 176.300 0.041 0.000 1.134 136 D CA -0.412 53.605 54.000 0.029 0.000 0.915 136 D CB 1.018 41.827 40.800 0.014 0.000 1.028 136 D HN -0.011 nan 8.370 nan 0.000 0.508 137 Q N 2.831 122.663 119.800 0.054 0.000 2.571 137 Q HA 0.203 4.547 4.340 0.006 0.000 0.222 137 Q C 0.736 176.751 176.000 0.026 0.000 1.167 137 Q CA -0.088 55.764 55.803 0.082 0.000 0.966 137 Q CB 0.572 29.388 28.738 0.130 0.000 1.274 137 Q HN 0.323 nan 8.270 nan 0.000 0.552 138 K N 0.978 121.368 120.400 -0.018 0.000 2.280 138 K HA -0.126 4.198 4.320 0.006 0.000 0.202 138 K C 0.235 176.711 176.600 -0.206 0.000 1.047 138 K CA 1.312 57.533 56.287 -0.110 0.000 0.942 138 K CB 0.358 32.770 32.500 -0.148 0.000 0.739 138 K HN 0.578 nan 8.250 nan 0.000 0.457 139 D N 0.034 120.359 120.400 -0.125 0.000 2.325 139 D HA 0.012 4.656 4.640 0.006 0.000 0.225 139 D C 0.201 176.397 176.300 -0.173 0.000 1.096 139 D CA 0.141 54.001 54.000 -0.234 0.000 0.844 139 D CB -0.014 40.678 40.800 -0.181 0.000 0.925 139 D HN 0.032 nan 8.370 nan 0.000 0.513 140 L N 0.581 121.785 121.223 -0.032 0.000 2.365 140 L HA 0.463 4.807 4.340 0.006 0.000 0.273 140 L C -0.330 176.565 176.870 0.042 0.000 1.000 140 L CA -1.023 53.820 54.840 0.005 0.000 0.819 140 L CB 2.522 44.571 42.059 -0.015 0.000 1.284 140 L HN -0.169 nan 8.230 nan 0.000 0.418 141 I N 4.473 125.068 120.570 0.043 0.000 2.307 141 I HA 0.283 4.456 4.170 0.006 0.000 0.289 141 I C -0.321 175.796 176.117 0.000 0.000 1.021 141 I CA -0.321 60.997 61.300 0.030 0.000 1.224 141 I CB 1.040 39.033 38.000 -0.011 0.000 1.376 141 I HN 0.326 nan 8.210 nan 0.000 0.470 142 L N 7.272 128.489 121.223 -0.011 0.000 2.292 142 L HA 0.450 4.794 4.340 0.006 0.000 0.284 142 L C -0.211 176.640 176.870 -0.032 0.000 1.065 142 L CA -0.405 54.416 54.840 -0.033 0.000 0.806 142 L CB 1.017 43.051 42.059 -0.041 0.000 1.175 142 L HN 0.581 nan 8.230 nan 0.000 0.431 143 Q N 1.411 121.186 119.800 -0.041 0.000 2.394 143 Q HA 0.638 4.982 4.340 0.006 0.000 0.273 143 Q C 0.315 176.283 176.000 -0.053 0.000 1.089 143 Q CA -0.271 55.506 55.803 -0.044 0.000 0.812 143 Q CB 2.574 31.285 28.738 -0.046 0.000 1.353 143 Q HN 0.811 nan 8.270 nan 0.000 0.438 144 G N 1.816 110.586 108.800 -0.050 0.000 2.547 144 G HA2 -0.291 3.672 3.960 0.006 0.000 0.271 144 G HA3 -0.291 3.672 3.960 0.006 0.000 0.271 144 G C -0.212 174.663 174.900 -0.042 0.000 1.209 144 G CA 0.204 45.274 45.100 -0.049 0.000 0.959 144 G HN 0.745 nan 8.290 nan 0.000 0.563 145 D N 1.862 122.238 120.400 -0.040 0.000 2.324 145 D HA 0.414 5.058 4.640 0.006 0.000 0.235 145 D C 1.334 177.609 176.300 -0.042 0.000 1.095 145 D CA 0.916 54.896 54.000 -0.033 0.000 0.871 145 D CB -0.258 40.529 40.800 -0.023 0.000 0.906 145 D HN 0.879 nan 8.370 nan 0.000 0.522 146 A N 1.153 123.939 122.820 -0.057 0.000 2.454 146 A HA 0.426 4.749 4.320 0.006 0.000 0.260 146 A C 0.820 178.361 177.584 -0.071 0.000 1.106 146 A CA -0.071 51.920 52.037 -0.077 0.000 0.780 146 A CB 0.075 19.016 19.000 -0.099 0.000 1.044 146 A HN 0.153 nan 8.150 nan 0.000 0.498 147 T N -0.366 114.143 114.554 -0.075 0.000 2.906 147 T HA 0.824 5.178 4.350 0.006 0.000 0.295 147 T C -0.167 174.484 174.700 -0.081 0.000 1.075 147 T CA -0.045 62.020 62.100 -0.059 0.000 1.005 147 T CB 1.640 70.488 68.868 -0.033 0.000 1.136 147 T HN 1.136 nan 8.240 nan 0.000 0.498 148 T N -2.532 111.992 114.554 -0.050 0.000 2.930 148 T HA 0.752 5.106 4.350 0.006 0.000 0.290 148 T C 1.088 175.810 174.700 0.037 0.000 1.052 148 T CA -0.049 62.031 62.100 -0.032 0.000 1.017 148 T CB 1.168 70.034 68.868 -0.003 0.000 1.137 148 T HN 2.031 nan 8.240 nan 0.000 0.511 149 G N 0.674 109.532 108.800 0.097 0.000 2.308 149 G HA2 -0.244 3.719 3.960 0.006 0.000 0.221 149 G HA3 -0.244 3.719 3.960 0.006 0.000 0.221 149 G C 0.379 175.331 174.900 0.087 0.000 1.032 149 G CA -0.031 45.131 45.100 0.104 0.000 0.623 149 G HN 1.145 nan 8.290 nan 0.000 0.506 150 T N 2.435 117.026 114.554 0.062 0.000 2.708 150 T HA 0.365 4.718 4.350 0.006 0.000 0.271 150 T C 0.743 175.488 174.700 0.075 0.000 0.985 150 T CA 1.239 63.372 62.100 0.055 0.000 1.229 150 T CB 0.305 69.195 68.868 0.038 0.000 0.934 150 T HN 0.538 nan 8.240 nan 0.000 0.522 151 D N 2.435 122.879 120.400 0.073 0.000 3.012 151 D HA -0.208 4.436 4.640 0.006 0.000 0.222 151 D C 1.146 177.511 176.300 0.109 0.000 1.167 151 D CA 1.574 55.622 54.000 0.080 0.000 0.854 151 D CB -1.165 39.679 40.800 0.074 0.000 1.107 151 D HN 1.180 nan 8.370 nan 0.000 0.421 152 G N -0.606 108.271 108.800 0.128 0.000 2.153 152 G HA2 -0.323 3.641 3.960 0.006 0.000 0.252 152 G HA3 -0.323 3.641 3.960 0.006 0.000 0.252 152 G C 0.221 175.296 174.900 0.293 0.000 0.994 152 G CA 0.604 45.810 45.100 0.177 0.000 0.698 152 G HN 0.487 nan 8.290 nan 0.000 0.521 153 N N -0.881 117.973 118.700 0.258 0.000 2.471 153 N HA 0.676 5.420 4.740 0.006 0.000 0.288 153 N C -0.624 174.921 175.510 0.059 0.000 1.220 153 N CA -0.775 52.450 53.050 0.291 0.000 0.893 153 N CB 1.601 40.189 38.487 0.169 0.000 1.256 153 N HN 0.284 nan 8.380 nan 0.000 0.534 154 L N 1.227 122.289 121.223 -0.269 0.000 2.277 154 L HA 0.337 4.680 4.340 0.006 0.000 0.284 154 L C -0.473 176.239 176.870 -0.263 0.000 1.028 154 L CA -0.246 54.256 54.840 -0.564 0.000 0.835 154 L CB 0.293 41.593 42.059 -1.266 0.000 1.215 154 L HN 0.278 nan 8.230 nan 0.000 0.425 155 E N 5.904 126.010 120.200 -0.157 0.000 2.089 155 E HA 0.135 4.488 4.350 0.006 0.000 0.284 155 E C 0.787 177.323 176.600 -0.107 0.000 1.023 155 E CA -0.113 56.236 56.400 -0.085 0.000 0.819 155 E CB 1.611 31.288 29.700 -0.039 0.000 1.076 155 E HN 0.774 nan 8.360 nan 0.000 0.396 156 L N 1.654 122.815 121.223 -0.104 0.000 2.156 156 L HA -0.070 4.274 4.340 0.006 0.000 0.208 156 L C 1.278 178.106 176.870 -0.069 0.000 1.095 156 L CA 1.067 55.840 54.840 -0.112 0.000 0.770 156 L CB -0.078 41.905 42.059 -0.127 0.000 0.914 156 L HN 0.427 nan 8.230 nan 0.000 0.439 157 T N -2.107 112.425 114.554 -0.037 0.000 2.924 157 T HA 0.412 4.765 4.350 0.006 0.000 0.291 157 T C -0.110 174.586 174.700 -0.007 0.000 1.045 157 T CA -1.031 61.060 62.100 -0.015 0.000 1.015 157 T CB 1.751 70.625 68.868 0.009 0.000 1.103 157 T HN 0.175 nan 8.240 nan 0.000 0.496 158 R N 0.768 121.267 120.500 -0.002 0.000 2.489 158 R HA 0.526 4.869 4.340 0.006 0.000 0.287 158 R C -0.295 176.013 176.300 0.014 0.000 1.053 158 R CA -0.793 55.309 56.100 0.002 0.000 1.036 158 R CB 0.222 30.524 30.300 0.002 0.000 0.966 158 R HN 0.451 nan 8.270 nan 0.000 0.432 159 V N 2.325 122.248 119.914 0.014 0.000 2.617 159 V HA 0.469 4.593 4.120 0.006 0.000 0.298 159 V C -0.405 175.701 176.094 0.020 0.000 1.048 159 V CA -0.202 62.111 62.300 0.022 0.000 0.964 159 V CB 1.877 33.714 31.823 0.023 0.000 1.004 159 V HN 1.007 nan 8.190 nan 0.000 0.466 168 S N -1.957 113.783 115.700 0.067 0.000 3.396 168 S HA 0.233 4.707 4.470 0.006 0.000 0.762 168 S C -0.314 174.314 174.600 0.046 0.000 0.923 168 S CA 0.869 59.113 58.200 0.073 0.000 1.297 168 S CB -1.345 61.887 63.200 0.054 0.000 1.259 168 S HN 2.480 nan 8.310 nan 0.000 0.527 169 S N 2.287 118.018 115.700 0.052 0.000 2.549 169 S HA 0.812 5.285 4.470 0.006 0.000 0.280 169 S C -0.773 173.837 174.600 0.017 0.000 1.109 169 S CA -0.160 58.055 58.200 0.025 0.000 0.905 169 S CB 2.026 65.241 63.200 0.024 0.000 1.081 169 S HN 1.700 nan 8.310 nan 0.000 0.477 170 V N 2.430 122.338 119.914 -0.011 0.000 2.686 170 V HA 0.877 5.001 4.120 0.006 0.000 0.306 170 V C 0.440 176.504 176.094 -0.050 0.000 1.065 170 V CA -0.172 62.108 62.300 -0.033 0.000 0.894 170 V CB 1.502 33.294 31.823 -0.051 0.000 1.004 170 V HN 1.123 nan 8.190 nan 0.000 0.424 171 G N 3.951 112.712 108.800 -0.065 0.000 2.696 171 G HA2 0.829 4.792 3.960 0.006 0.000 0.295 171 G HA3 0.829 4.792 3.960 0.006 0.000 0.295 171 G C -1.478 173.366 174.900 -0.092 0.000 1.398 171 G CA -0.845 44.210 45.100 -0.075 0.000 0.920 171 G HN 0.591 nan 8.290 nan 0.000 0.492 172 R N -0.603 119.848 120.500 -0.082 0.000 2.739 172 R HA 0.791 5.135 4.340 0.006 0.000 0.271 172 R C -1.302 174.964 176.300 -0.057 0.000 1.010 172 R CA -1.053 55.017 56.100 -0.050 0.000 0.897 172 R CB 2.552 32.847 30.300 -0.008 0.000 1.236 172 R HN 0.879 nan 8.270 nan 0.000 0.466 173 A N 2.178 124.955 122.820 -0.072 0.000 2.414 173 A HA 0.607 4.930 4.320 0.006 0.000 0.286 173 A C -1.433 176.130 177.584 -0.036 0.000 1.073 173 A CA -0.605 51.381 52.037 -0.084 0.000 0.727 173 A CB 0.877 19.767 19.000 -0.183 0.000 1.215 173 A HN 0.368 nan 8.150 nan 0.000 0.430 174 L N 1.811 123.061 121.223 0.045 0.000 2.334 174 L HA 0.608 4.952 4.340 0.006 0.000 0.273 174 L C -0.169 176.804 176.870 0.172 0.000 1.013 174 L CA -0.434 54.453 54.840 0.078 0.000 0.816 174 L CB 1.167 43.234 42.059 0.015 0.000 1.278 174 L HN 0.676 nan 8.230 nan 0.000 0.431 175 F N 0.743 120.734 119.950 0.068 0.000 2.443 175 F HA 0.100 4.630 4.527 0.005 0.000 0.353 175 F C 1.115 176.900 175.800 -0.025 0.000 1.101 175 F CA -0.034 57.913 58.000 -0.089 0.000 1.226 175 F CB 0.530 39.325 39.000 -0.342 0.000 1.140 175 F HN 0.504 nan 8.300 nan 0.000 0.557 176 Y N 4.514 124.346 120.300 -0.780 0.000 2.114 176 Y HA -0.074 4.480 4.550 0.005 0.000 0.282 176 Y C 1.263 176.943 175.900 -0.365 0.000 1.165 176 Y CA 1.611 59.393 58.100 -0.531 0.000 1.148 176 Y CB -0.519 37.610 38.460 -0.551 0.000 0.972 176 Y HN 0.596 nan 8.280 nan 0.000 0.504 177 A N 0.539 123.186 122.820 -0.289 0.000 2.322 177 A HA 0.412 4.735 4.320 0.006 0.000 0.269 177 A C -2.473 175.195 177.584 0.140 0.000 1.094 177 A CA -1.370 50.682 52.037 0.024 0.000 0.807 177 A CB -0.275 18.862 19.000 0.229 0.000 1.047 177 A HN 0.175 nan 8.150 nan 0.000 0.487 178 P HA 0.386 nan 4.420 nan 0.000 0.278 178 P C -0.973 176.570 177.300 0.406 0.000 1.238 178 P CA -0.232 62.997 63.100 0.215 0.000 0.794 178 P CB 1.068 32.852 31.700 0.140 0.000 0.955 179 V N 2.261 122.390 119.914 0.357 0.000 2.513 179 V HA 0.190 4.314 4.120 0.006 0.000 0.299 179 V C 0.351 176.528 176.094 0.139 0.000 1.035 179 V CA -0.421 62.059 62.300 0.301 0.000 0.889 179 V CB 1.105 33.061 31.823 0.221 0.000 0.988 179 V HN 0.608 nan 8.190 nan 0.000 0.440 180 H N 3.717 122.621 119.070 -0.276 0.000 2.680 180 H HA 0.231 4.790 4.556 0.005 0.000 0.224 180 H C 1.266 176.353 175.328 -0.401 0.000 1.866 180 H CA -0.494 55.008 56.048 -0.909 0.000 1.302 180 H CB 0.449 29.496 29.762 -1.192 0.000 1.709 180 H HN 0.700 nan 8.280 nan 0.000 0.537 181 I N 3.274 123.785 120.570 -0.099 0.000 2.479 181 I HA -0.220 3.954 4.170 0.006 0.000 0.258 181 I C 0.311 176.537 176.117 0.182 0.000 1.165 181 I CA 1.141 62.500 61.300 0.099 0.000 1.422 181 I CB -0.048 38.056 38.000 0.174 0.000 1.087 181 I HN 0.559 nan 8.210 nan 0.000 0.441 182 W N 0.039 121.268 121.300 -0.119 0.000 3.057 182 W HA 0.515 5.177 4.660 0.004 0.000 0.328 182 W C -1.610 174.735 176.519 -0.290 0.000 1.232 182 W CA -0.837 56.425 57.345 -0.138 0.000 1.187 182 W CB 0.230 29.694 29.460 0.007 0.000 1.417 182 W HN 0.086 nan 8.180 nan 0.000 0.569 183 E N -0.576 119.805 120.200 0.302 0.000 2.375 183 E HA 0.346 4.700 4.350 0.006 0.000 0.280 183 E C 0.243 177.069 176.600 0.378 0.000 0.972 183 E CA -0.309 56.199 56.400 0.180 0.000 0.782 183 E CB 1.901 31.457 29.700 -0.240 0.000 1.229 183 E HN 0.344 nan 8.360 nan 0.000 0.439 184 S N 1.372 117.302 115.700 0.382 0.000 2.399 184 S HA -0.197 4.277 4.470 0.006 0.000 0.231 184 S C 1.535 176.212 174.600 0.128 0.000 1.022 184 S CA 1.333 59.680 58.200 0.244 0.000 0.983 184 S CB -0.624 62.711 63.200 0.226 0.000 0.803 184 S HN 0.656 nan 8.310 nan 0.000 0.480 185 S N 0.918 116.679 115.700 0.102 0.000 2.679 185 S HA 0.678 5.151 4.470 0.006 0.000 0.233 185 S C 0.309 174.933 174.600 0.040 0.000 0.951 185 S CA -0.284 57.953 58.200 0.062 0.000 0.973 185 S CB -0.211 63.024 63.200 0.058 0.000 0.778 185 S HN 0.732 nan 8.310 nan 0.000 0.477 186 A N 0.664 123.510 122.820 0.043 0.000 2.305 186 A HA 0.720 5.044 4.320 0.006 0.000 0.322 186 A C 0.824 178.420 177.584 0.019 0.000 1.187 186 A CA -0.673 51.377 52.037 0.022 0.000 0.825 186 A CB 1.383 20.392 19.000 0.016 0.000 1.164 186 A HN 0.472 nan 8.150 nan 0.000 0.498 187 V N 2.949 122.866 119.914 0.004 0.000 2.788 187 V HA 0.186 4.309 4.120 0.006 0.000 0.251 187 V C 0.476 176.560 176.094 -0.016 0.000 1.068 187 V CA 1.961 64.258 62.300 -0.006 0.000 1.090 187 V CB 0.165 31.982 31.823 -0.010 0.000 0.710 187 V HN 1.068 nan 8.190 nan 0.000 0.467 188 V N 0.092 119.998 119.914 -0.014 0.000 2.817 188 V HA 0.853 4.976 4.120 0.006 0.000 0.303 188 V C -0.873 175.217 176.094 -0.006 0.000 1.151 188 V CA 0.119 62.404 62.300 -0.026 0.000 0.929 188 V CB 1.529 33.325 31.823 -0.045 0.000 1.030 188 V HN 0.543 nan 8.190 nan 0.000 0.427 189 A N 4.745 127.571 122.820 0.009 0.000 2.393 189 A HA 1.035 5.358 4.320 0.006 0.000 0.306 189 A C -0.373 177.248 177.584 0.062 0.000 1.050 189 A CA 0.093 52.171 52.037 0.068 0.000 0.724 189 A CB 2.020 21.116 19.000 0.160 0.000 1.248 189 A HN 2.007 nan 8.150 nan 0.000 0.424 190 S N 0.344 116.094 115.700 0.083 0.000 2.596 190 S HA 0.916 5.389 4.470 0.006 0.000 0.270 190 S C -0.830 173.855 174.600 0.141 0.000 1.155 190 S CA -0.633 57.588 58.200 0.034 0.000 0.827 190 S CB 1.339 64.487 63.200 -0.087 0.000 1.130 190 S HN 1.900 nan 8.310 nan 0.000 0.467 191 F N -1.221 118.750 119.950 0.036 0.000 2.686 191 F HA 0.912 5.442 4.527 0.005 0.000 0.311 191 F C -1.010 174.709 175.800 -0.136 0.000 1.128 191 F CA -0.803 57.108 58.000 -0.148 0.000 0.946 191 F CB 1.349 40.333 39.000 -0.027 0.000 1.336 191 F HN 0.904 nan 8.300 nan 0.000 0.457 192 E N 1.117 121.327 120.200 0.016 0.000 2.366 192 E HA 0.783 5.136 4.350 0.006 0.000 0.278 192 E C -1.984 174.613 176.600 -0.004 0.000 0.923 192 E CA -1.092 55.326 56.400 0.030 0.000 0.761 192 E CB 2.416 32.077 29.700 -0.066 0.000 1.231 192 E HN 1.202 nan 8.360 nan 0.000 0.443 193 A N 2.121 124.990 122.820 0.082 0.000 2.515 193 A HA 0.779 5.102 4.320 0.006 0.000 0.298 193 A C -1.155 176.484 177.584 0.091 0.000 1.059 193 A CA -0.524 51.559 52.037 0.077 0.000 0.698 193 A CB 2.259 21.147 19.000 -0.187 0.000 1.289 193 A HN 0.431 nan 8.150 nan 0.000 0.404 194 T N 1.639 116.311 114.554 0.197 0.000 2.933 194 T HA 0.744 5.098 4.350 0.006 0.000 0.305 194 T C -1.110 173.806 174.700 0.359 0.000 1.092 194 T CA -0.209 61.944 62.100 0.088 0.000 1.008 194 T CB 0.953 69.831 68.868 0.017 0.000 1.102 194 T HN 1.225 nan 8.240 nan 0.000 0.469 195 F N -0.735 119.261 119.950 0.076 0.000 2.654 195 F HA 0.788 5.318 4.527 0.005 0.000 0.308 195 F C -0.460 175.441 175.800 0.168 0.000 1.108 195 F CA -1.143 56.977 58.000 0.200 0.000 0.957 195 F CB 1.047 40.143 39.000 0.161 0.000 1.309 195 F HN 0.543 nan 8.300 nan 0.000 0.446 196 T N 0.694 115.450 114.554 0.336 0.000 2.829 196 T HA 0.830 5.183 4.350 0.006 0.000 0.280 196 T C -1.048 173.862 174.700 0.349 0.000 0.999 196 T CA -0.551 61.632 62.100 0.138 0.000 0.983 196 T CB 1.546 70.453 68.868 0.065 0.000 0.968 196 T HN 0.962 nan 8.240 nan 0.000 0.446 197 F N 1.336 121.375 119.950 0.147 0.000 2.613 197 F HA 0.804 5.335 4.527 0.005 0.000 0.314 197 F C -1.631 174.272 175.800 0.172 0.000 1.075 197 F CA -1.943 56.175 58.000 0.195 0.000 0.945 197 F CB 1.699 40.856 39.000 0.262 0.000 1.310 197 F HN 0.614 nan 8.300 nan 0.000 0.467 198 L N 4.417 125.809 121.223 0.281 0.000 2.406 198 L HA 0.555 4.898 4.340 0.006 0.000 0.270 198 L C -1.651 175.371 176.870 0.254 0.000 0.982 198 L CA -0.462 54.494 54.840 0.193 0.000 0.843 198 L CB 1.435 43.567 42.059 0.122 0.000 1.225 198 L HN 0.832 nan 8.230 nan 0.000 0.412 199 I N 5.442 126.188 120.570 0.293 0.000 2.347 199 I HA 0.295 4.468 4.170 0.006 0.000 0.283 199 I C 0.076 176.271 176.117 0.131 0.000 1.058 199 I CA -0.268 61.172 61.300 0.234 0.000 1.202 199 I CB 1.194 39.377 38.000 0.305 0.000 1.386 199 I HN 0.480 nan 8.210 nan 0.000 0.475 200 K N 4.649 125.106 120.400 0.094 0.000 2.185 200 K HA 0.591 4.915 4.320 0.006 0.000 0.269 200 K C -0.745 175.882 176.600 0.045 0.000 0.987 200 K CA -0.293 56.027 56.287 0.056 0.000 0.865 200 K CB 1.556 34.088 32.500 0.053 0.000 1.090 200 K HN 0.481 nan 8.250 nan 0.000 0.450 201 S N 4.176 119.892 115.700 0.026 0.000 2.603 201 S HA 0.374 4.847 4.470 0.006 0.000 0.274 201 S C -2.347 172.268 174.600 0.026 0.000 1.168 201 S CA -1.215 57.004 58.200 0.032 0.000 0.963 201 S CB 1.474 64.686 63.200 0.020 0.000 1.078 201 S HN 0.601 nan 8.310 nan 0.000 0.477 202 P HA 0.177 nan 4.420 nan 0.000 0.249 202 P C -0.629 176.695 177.300 0.040 0.000 1.241 202 P CA 0.248 63.367 63.100 0.031 0.000 0.781 202 P CB -0.082 31.638 31.700 0.033 0.000 1.088 203 D N -0.207 120.228 120.400 0.060 0.000 2.185 203 D HA 0.095 4.738 4.640 0.006 0.000 0.247 203 D C 1.385 177.704 176.300 0.031 0.000 1.027 203 D CA -0.134 53.918 54.000 0.086 0.000 0.861 203 D CB 2.114 43.046 40.800 0.220 0.000 1.202 203 D HN -0.035 nan 8.370 nan 0.000 0.453 204 S N 0.882 116.597 115.700 0.025 0.000 2.343 204 S HA -0.187 4.286 4.470 0.006 0.000 0.219 204 S C 1.156 175.720 174.600 -0.060 0.000 1.033 204 S CA 1.265 59.455 58.200 -0.018 0.000 1.014 204 S CB -0.732 62.464 63.200 -0.006 0.000 0.915 204 S HN 0.734 nan 8.310 nan 0.000 0.435 205 H N 2.106 121.146 119.070 -0.051 0.000 2.439 205 H HA 0.732 5.291 4.556 0.006 0.000 0.239 205 H C -2.891 172.234 175.328 -0.337 0.000 1.432 205 H CA -2.154 53.814 56.048 -0.134 0.000 1.373 205 H CB -0.132 29.590 29.762 -0.067 0.000 1.463 205 H HN 0.552 nan 8.280 nan 0.000 0.530 206 P HA 0.506 nan 4.420 nan 0.000 0.284 206 P C -0.196 176.612 177.300 -0.821 0.000 1.253 206 P CA -0.128 62.394 63.100 -0.963 0.000 0.800 206 P CB 1.676 33.113 31.700 -0.439 0.000 0.961 207 A N 2.355 124.558 122.820 -1.028 0.000 2.302 207 A HA 0.487 4.811 4.320 0.006 0.000 0.295 207 A C -0.210 177.021 177.584 -0.588 0.000 1.235 207 A CA 0.062 51.744 52.037 -0.592 0.000 0.876 207 A CB -0.511 18.422 19.000 -0.113 0.000 1.133 207 A HN 0.630 nan 8.150 nan 0.000 0.533 208 D N 0.398 120.316 120.400 -0.804 0.000 2.599 208 D HA 0.675 5.318 4.640 0.006 0.000 0.252 208 D C -0.367 175.677 176.300 -0.426 0.000 1.232 208 D CA 0.219 53.944 54.000 -0.459 0.000 0.819 208 D CB 1.889 42.595 40.800 -0.157 0.000 1.401 208 D HN 0.781 nan 8.370 nan 0.000 0.429 209 G N 0.633 109.408 108.800 -0.042 0.000 2.746 209 G HA2 0.604 4.567 3.960 0.006 0.000 0.297 209 G HA3 0.604 4.567 3.960 0.006 0.000 0.297 209 G C -1.792 173.117 174.900 0.014 0.000 1.426 209 G CA -0.483 44.665 45.100 0.080 0.000 0.989 209 G HN 0.558 nan 8.290 nan 0.000 0.520 210 I N 0.859 121.385 120.570 -0.074 0.000 2.722 210 I HA 0.851 5.025 4.170 0.006 0.000 0.295 210 I C -0.543 175.483 176.117 -0.151 0.000 1.161 210 I CA -0.616 60.599 61.300 -0.143 0.000 1.032 210 I CB 2.147 40.007 38.000 -0.233 0.000 1.244 210 I HN 0.980 nan 8.210 nan 0.000 0.421 211 A N 5.401 128.134 122.820 -0.145 0.000 2.606 211 A HA 0.725 5.049 4.320 0.006 0.000 0.293 211 A C -2.033 175.494 177.584 -0.094 0.000 1.082 211 A CA -0.454 51.543 52.037 -0.066 0.000 0.685 211 A CB 1.223 20.209 19.000 -0.022 0.000 1.284 211 A HN 0.682 nan 8.150 nan 0.000 0.408 212 F N 1.774 121.653 119.950 -0.117 0.000 2.480 212 F HA 0.845 5.375 4.527 0.005 0.000 0.329 212 F C -0.938 174.878 175.800 0.027 0.000 1.091 212 F CA -1.500 56.386 58.000 -0.190 0.000 0.972 212 F CB 1.236 40.221 39.000 -0.025 0.000 1.150 212 F HN 0.712 nan 8.300 nan 0.000 0.467 213 F N 4.639 123.909 119.950 -1.133 0.000 2.662 213 F HA 0.789 5.320 4.527 0.007 0.000 0.312 213 F C -2.106 173.179 175.800 -0.859 0.000 1.113 213 F CA -1.671 55.840 58.000 -0.816 0.000 0.951 213 F CB 1.212 39.934 39.000 -0.463 0.000 1.344 213 F HN 0.328 nan 8.300 nan 0.000 0.462 214 I N 2.542 122.896 120.570 -0.360 0.000 2.498 214 I HA 0.644 4.817 4.170 0.006 0.000 0.290 214 I C -0.693 175.437 176.117 0.023 0.000 1.032 214 I CA -0.603 60.529 61.300 -0.280 0.000 1.073 214 I CB 2.130 40.004 38.000 -0.210 0.000 1.251 214 I HN 0.913 nan 8.210 nan 0.000 0.426 215 S N 4.241 119.971 115.700 0.050 0.000 2.685 215 S HA 0.497 4.971 4.470 0.006 0.000 0.282 215 S C -0.886 173.751 174.600 0.063 0.000 1.159 215 S CA -1.120 57.140 58.200 0.100 0.000 0.833 215 S CB 1.634 64.942 63.200 0.180 0.000 1.151 215 S HN 0.659 nan 8.310 nan 0.000 0.485 216 N N 0.433 119.167 118.700 0.056 0.000 2.416 216 N HA 0.101 4.845 4.740 0.006 0.000 0.246 216 N C 1.217 176.747 175.510 0.033 0.000 1.260 216 N CA -0.375 52.706 53.050 0.051 0.000 0.897 216 N CB 0.324 38.835 38.487 0.039 0.000 1.110 216 N HN 0.694 nan 8.380 nan 0.000 0.439 217 I N 0.080 120.666 120.570 0.027 0.000 2.113 217 I HA -0.324 3.849 4.170 0.006 0.000 0.242 217 I C 1.220 177.314 176.117 -0.038 0.000 1.064 217 I CA 1.786 63.081 61.300 -0.009 0.000 1.320 217 I CB -0.461 37.521 38.000 -0.030 0.000 1.028 217 I HN 0.625 nan 8.210 nan 0.000 0.406 218 D N 0.698 121.076 120.400 -0.038 0.000 2.504 218 D HA -0.008 4.636 4.640 0.006 0.000 0.243 218 D C 0.544 176.821 176.300 -0.038 0.000 1.203 218 D CA 0.013 53.984 54.000 -0.049 0.000 0.847 218 D CB -0.246 40.525 40.800 -0.049 0.000 0.973 218 D HN 0.061 nan 8.370 nan 0.000 0.490 219 S N 0.297 115.983 115.700 -0.023 0.000 2.564 219 S HA 0.380 4.854 4.470 0.006 0.000 0.278 219 S C 0.127 174.698 174.600 -0.047 0.000 1.333 219 S CA -0.356 57.826 58.200 -0.031 0.000 1.048 219 S CB 0.526 63.726 63.200 -0.001 0.000 0.900 219 S HN 0.473 nan 8.310 nan 0.000 0.505 220 S N 4.002 119.654 115.700 -0.080 0.000 2.685 220 S HA 0.566 5.039 4.470 0.006 0.000 0.282 220 S C -0.598 173.923 174.600 -0.133 0.000 1.159 220 S CA -1.047 57.100 58.200 -0.089 0.000 0.833 220 S CB 0.442 63.601 63.200 -0.068 0.000 1.151 220 S HN 0.679 nan 8.310 nan 0.000 0.485 221 I N 2.333 122.826 120.570 -0.128 0.000 2.494 221 I HA 0.222 4.396 4.170 0.006 0.000 0.289 221 I C -2.193 173.853 176.117 -0.118 0.000 1.106 221 I CA -1.511 59.699 61.300 -0.150 0.000 1.369 221 I CB -0.043 37.882 38.000 -0.126 0.000 1.410 221 I HN 0.451 nan 8.210 nan 0.000 0.523 222 P HA -0.024 nan 4.420 nan 0.000 0.266 222 P C -0.101 177.157 177.300 -0.069 0.000 1.195 222 P CA -0.063 62.985 63.100 -0.087 0.000 0.768 222 P CB 0.565 32.215 31.700 -0.084 0.000 0.838 223 S N 2.290 117.960 115.700 -0.051 0.000 2.546 223 S HA 0.298 4.771 4.470 0.006 0.000 0.290 223 S C 1.466 176.042 174.600 -0.039 0.000 1.290 223 S CA 0.948 59.123 58.200 -0.042 0.000 1.069 223 S CB -1.188 61.992 63.200 -0.033 0.000 0.846 223 S HN 0.891 nan 8.310 nan 0.000 0.495 224 G N 3.139 111.915 108.800 -0.041 0.000 2.159 224 G HA2 -0.273 3.690 3.960 0.006 0.000 0.256 224 G HA3 -0.273 3.690 3.960 0.006 0.000 0.256 224 G C 0.253 175.125 174.900 -0.046 0.000 0.977 224 G CA 0.429 45.506 45.100 -0.039 0.000 0.652 224 G HN 1.742 nan 8.290 nan 0.000 0.531 225 S N 0.919 116.585 115.700 -0.058 0.000 4.139 225 S HA 0.550 5.024 4.470 0.006 0.000 0.215 225 S C 0.674 175.226 174.600 -0.080 0.000 1.390 225 S CA 0.679 58.839 58.200 -0.067 0.000 0.885 225 S CB 0.138 63.278 63.200 -0.099 0.000 1.560 225 S HN 1.297 nan 8.310 nan 0.000 0.449 226 T N -1.052 113.453 114.554 -0.080 0.000 2.870 226 T HA 0.844 5.198 4.350 0.006 0.000 0.277 226 T C 1.222 175.816 174.700 -0.177 0.000 1.000 226 T CA -0.213 61.832 62.100 -0.092 0.000 0.982 226 T CB 0.606 69.434 68.868 -0.065 0.000 1.249 226 T HN 1.173 nan 8.240 nan 0.000 0.589 227 G N 1.968 110.625 108.800 -0.238 0.000 2.698 227 G HA2 -0.441 3.522 3.960 0.006 0.000 0.337 227 G HA3 -0.441 3.522 3.960 0.006 0.000 0.337 227 G C 0.993 175.320 174.900 -0.955 0.000 1.286 227 G CA 1.424 46.094 45.100 -0.716 0.000 1.000 227 G HN 1.280 nan 8.290 nan 0.000 0.547 228 R N 0.795 120.739 120.500 -0.926 0.000 2.285 228 R HA 0.245 4.588 4.340 0.006 0.000 0.213 228 R C 2.470 178.721 176.300 -0.081 0.000 1.068 228 R CA 1.607 57.485 56.100 -0.371 0.000 1.004 228 R CB -0.402 29.806 30.300 -0.153 0.000 0.873 228 R HN 0.497 nan 8.270 nan 0.000 0.467 229 L N 0.988 122.154 121.223 -0.096 0.000 2.376 229 L HA 0.059 4.403 4.340 0.006 0.000 0.219 229 L C 0.923 177.801 176.870 0.014 0.000 1.133 229 L CA 0.514 55.378 54.840 0.039 0.000 0.816 229 L CB -0.366 41.694 42.059 0.000 0.000 0.933 229 L HN 0.265 nan 8.230 nan 0.000 0.449 230 L N -0.536 120.662 121.223 -0.042 0.000 4.625 230 L HA -0.309 4.034 4.340 0.006 0.000 0.428 230 L C 1.179 177.945 176.870 -0.174 0.000 1.129 230 L CA 0.322 55.121 54.840 -0.067 0.000 0.978 230 L CB -2.622 39.405 42.059 -0.053 0.000 2.043 230 L HN 0.500 nan 8.230 nan 0.000 0.847 231 G N -0.926 107.765 108.800 -0.181 0.000 2.148 231 G HA2 -0.318 3.646 3.960 0.006 0.000 0.254 231 G HA3 -0.318 3.646 3.960 0.006 0.000 0.254 231 G C 0.581 175.249 174.900 -0.386 0.000 0.981 231 G CA 0.527 45.488 45.100 -0.231 0.000 0.670 231 G HN 0.407 nan 8.290 nan 0.000 0.528 232 L N -2.184 118.752 121.223 -0.479 0.000 2.547 232 L HA 0.484 4.828 4.340 0.006 0.000 0.218 232 L C 0.570 176.972 176.870 -0.781 0.000 1.048 232 L CA 0.134 54.488 54.840 -0.811 0.000 0.859 232 L CB 0.217 41.582 42.059 -1.157 0.000 1.128 232 L HN 0.103 nan 8.230 nan 0.000 0.483 233 F N 0.971 120.824 119.950 -0.163 0.000 2.508 233 F HA 0.440 4.970 4.527 0.006 0.000 0.325 233 F C -2.292 173.448 175.800 -0.101 0.000 1.090 233 F CA -2.957 54.972 58.000 -0.118 0.000 0.945 233 F CB 0.939 39.882 39.000 -0.095 0.000 1.156 233 F HN -0.259 nan 8.300 nan 0.000 0.463 234 P HA 0.257 nan 4.420 nan 0.000 0.258 234 P C -1.183 176.138 177.300 0.035 0.000 1.647 234 P CA -0.054 63.069 63.100 0.038 0.000 1.099 234 P CB 0.738 32.448 31.700 0.016 0.000 1.604 235 D N 1.760 122.172 120.400 0.020 0.000 10.822 235 D HA -0.158 4.485 4.640 0.006 0.000 0.356 235 D C 0.302 176.588 176.300 -0.024 0.000 3.123 235 D CA 0.978 54.974 54.000 -0.007 0.000 2.621 235 D CB -0.776 40.015 40.800 -0.015 0.000 1.197 235 D HN 0.365 nan 8.370 nan 0.000 0.942 236 A N 1.170 123.961 122.820 -0.049 0.000 2.916 236 A HA 0.299 4.622 4.320 0.006 0.000 0.254 236 A C 0.347 177.872 177.584 -0.097 0.000 1.544 236 A CA 0.039 52.025 52.037 -0.086 0.000 1.224 236 A CB -0.754 18.204 19.000 -0.070 0.000 1.012 236 A HN 0.381 nan 8.150 nan 0.000 0.636 237 N N 0.000 118.643 118.700 -0.096 0.000 1.763 237 N HA 0.000 4.744 4.740 0.006 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.084 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667