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_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPXXXXXXX SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVX XXXXXXGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFP 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 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 1.640 122.037 120.400 -0.006 0.000 2.414 2 D HA 0.407 5.066 4.640 0.033 0.000 0.242 2 D C -0.221 176.088 176.300 0.016 0.000 1.129 2 D CA 0.820 54.812 54.000 -0.013 0.000 0.885 2 D CB 0.779 41.538 40.800 -0.068 0.000 1.198 2 D HN 0.364 nan 8.370 nan 0.000 0.437 3 T N 2.979 117.556 114.554 0.038 0.000 2.723 3 T HA 0.367 4.737 4.350 0.033 0.000 0.297 3 T C 0.502 175.240 174.700 0.064 0.000 0.925 3 T CA -0.215 61.927 62.100 0.070 0.000 1.030 3 T CB 0.032 68.953 68.868 0.088 0.000 0.905 3 T HN 0.144 nan 8.240 nan 0.000 0.502 4 I N 3.139 123.756 120.570 0.078 0.000 2.569 4 I HA 0.552 4.741 4.170 0.033 0.000 0.296 4 I C -0.614 175.586 176.117 0.140 0.000 1.028 4 I CA -1.128 60.204 61.300 0.053 0.000 1.082 4 I CB 2.278 40.180 38.000 -0.162 0.000 1.264 4 I HN 0.215 nan 8.210 nan 0.000 0.429 5 V N 4.832 124.825 119.914 0.131 0.000 2.525 5 V HA 0.771 4.910 4.120 0.033 0.000 0.299 5 V C -0.321 175.881 176.094 0.179 0.000 1.034 5 V CA -0.305 62.097 62.300 0.171 0.000 0.863 5 V CB 1.578 33.497 31.823 0.161 0.000 0.999 5 V HN 0.861 nan 8.190 nan 0.000 0.423 6 A N 4.391 127.340 122.820 0.215 0.000 2.527 6 A HA 0.957 5.297 4.320 0.033 0.000 0.293 6 A C -1.397 176.335 177.584 0.246 0.000 1.117 6 A CA -0.656 51.514 52.037 0.221 0.000 0.723 6 A CB 2.363 21.456 19.000 0.156 0.000 1.313 6 A HN 0.640 nan 8.150 nan 0.000 0.411 7 V N 2.246 122.328 119.914 0.279 0.000 2.380 7 V HA 0.500 4.640 4.120 0.033 0.000 0.286 7 V C -0.762 175.421 176.094 0.148 0.000 1.015 7 V CA -0.327 62.111 62.300 0.229 0.000 0.834 7 V CB 0.984 32.989 31.823 0.303 0.000 1.009 7 V HN 1.064 nan 8.190 nan 0.000 0.428 8 E N 5.530 125.761 120.200 0.053 0.000 2.299 8 E HA 0.846 5.216 4.350 0.033 0.000 0.265 8 E C -1.508 174.969 176.600 -0.205 0.000 0.911 8 E CA -0.952 55.424 56.400 -0.040 0.000 0.789 8 E CB 2.083 31.792 29.700 0.015 0.000 1.246 8 E HN 0.265 nan 8.360 nan 0.000 0.427 9 L N 2.043 123.075 121.223 -0.318 0.000 2.372 9 L HA 0.527 4.886 4.340 0.033 0.000 0.273 9 L C -1.265 175.453 176.870 -0.254 0.000 0.989 9 L CA -0.420 54.079 54.840 -0.569 0.000 0.841 9 L CB 1.138 42.485 42.059 -1.186 0.000 1.225 9 L HN 0.809 nan 8.230 nan 0.000 0.414 10 D N -0.868 119.456 120.400 -0.127 0.000 2.661 10 D HA 0.563 5.223 4.640 0.033 0.000 0.228 10 D C 0.158 176.541 176.300 0.140 0.000 1.183 10 D CA -0.569 53.447 54.000 0.027 0.000 0.844 10 D CB 1.897 42.757 40.800 0.099 0.000 1.555 10 D HN 0.321 nan 8.370 nan 0.000 0.453 11 T N -1.917 112.641 114.554 0.007 0.000 3.248 11 T HA 0.204 4.574 4.350 0.033 0.000 0.271 11 T C -0.472 174.234 174.700 0.012 0.000 1.005 11 T CA -0.448 61.682 62.100 0.050 0.000 0.902 11 T CB -0.799 68.060 68.868 -0.016 0.000 1.102 11 T HN 0.305 nan 8.240 nan 0.000 0.548 12 Y N 4.199 124.611 120.300 0.188 0.000 2.531 12 Y HA 0.371 4.941 4.550 0.034 0.000 0.347 12 Y C -1.383 174.579 175.900 0.103 0.000 1.024 12 Y CA -2.748 55.439 58.100 0.145 0.000 1.306 12 Y CB 0.194 38.730 38.460 0.126 0.000 1.149 12 Y HN 0.273 nan 8.280 nan 0.000 0.527 22 Y N 2.264 122.597 120.300 0.054 0.000 2.335 22 Y HA 0.817 5.386 4.550 0.032 0.000 0.323 22 Y C -3.268 172.747 175.900 0.192 0.000 1.224 22 Y CA -3.232 54.918 58.100 0.084 0.000 1.241 22 Y CB -1.249 37.247 38.460 0.059 0.000 1.235 22 Y HN 0.022 nan 8.280 nan 0.000 0.492 23 P HA 0.053 nan 4.420 nan 0.000 0.265 23 P C -0.661 177.054 177.300 0.692 0.000 1.187 23 P CA 0.908 64.254 63.100 0.410 0.000 0.766 23 P CB 0.205 31.960 31.700 0.092 0.000 0.820 24 H N 1.471 120.865 119.070 0.540 0.000 2.948 24 H HA 0.580 5.156 4.556 0.034 0.000 0.315 24 H C -1.636 173.900 175.328 0.346 0.000 1.360 24 H CA -1.034 55.310 56.048 0.493 0.000 1.125 24 H CB 0.854 30.820 29.762 0.341 0.000 1.844 24 H HN 0.347 nan 8.280 nan 0.000 0.529 25 I N 0.483 121.135 120.570 0.137 0.000 2.569 25 I HA 0.712 4.901 4.170 0.033 0.000 0.296 25 I C -0.728 175.424 176.117 0.057 0.000 1.028 25 I CA -0.465 60.772 61.300 -0.106 0.000 1.082 25 I CB 1.848 39.765 38.000 -0.138 0.000 1.264 25 I HN 0.918 nan 8.210 nan 0.000 0.429 26 G N 6.813 115.622 108.800 0.015 0.000 2.695 26 G HA2 0.591 4.570 3.960 0.033 0.000 0.290 26 G HA3 0.591 4.570 3.960 0.033 0.000 0.290 26 G C -1.692 173.253 174.900 0.074 0.000 1.410 26 G CA -0.637 44.524 45.100 0.103 0.000 0.844 26 G HN 0.543 nan 8.290 nan 0.000 0.478 27 I N 1.466 122.070 120.570 0.056 0.000 2.355 27 I HA 0.274 4.464 4.170 0.033 0.000 0.288 27 I C -1.084 175.032 176.117 -0.002 0.000 0.999 27 I CA -0.748 60.585 61.300 0.054 0.000 1.163 27 I CB 1.853 39.880 38.000 0.045 0.000 1.316 27 I HN 0.212 nan 8.210 nan 0.000 0.454 28 D N 7.676 128.126 120.400 0.084 0.000 2.256 28 D HA 0.412 5.072 4.640 0.033 0.000 0.240 28 D C -0.234 176.140 176.300 0.124 0.000 1.062 28 D CA -0.183 53.868 54.000 0.086 0.000 0.832 28 D CB 2.592 43.537 40.800 0.241 0.000 1.135 28 D HN 0.196 nan 8.370 nan 0.000 0.484 29 I N 2.619 123.220 120.570 0.052 0.000 2.555 29 I HA 0.117 4.306 4.170 0.033 0.000 0.275 29 I C 0.645 176.822 176.117 0.100 0.000 1.082 29 I CA -0.348 61.014 61.300 0.102 0.000 1.167 29 I CB 0.241 38.301 38.000 0.102 0.000 1.312 29 I HN 0.453 nan 8.210 nan 0.000 0.493 30 K N 1.070 121.577 120.400 0.179 0.000 3.446 30 K HA -0.164 4.175 4.320 0.033 0.000 0.312 30 K C 0.250 176.895 176.600 0.074 0.000 1.329 30 K CA 0.874 57.271 56.287 0.182 0.000 0.935 30 K CB -1.048 31.518 32.500 0.109 0.000 1.281 30 K HN 0.582 nan 8.250 nan 0.000 0.457 31 S N -0.610 115.010 115.700 -0.134 0.000 2.537 31 S HA 0.331 4.821 4.470 0.033 0.000 0.271 31 S C 0.096 174.075 174.600 -1.035 0.000 1.148 31 S CA -0.303 57.567 58.200 -0.550 0.000 0.868 31 S CB 2.352 65.391 63.200 -0.268 0.000 1.115 31 S HN 0.141 nan 8.310 nan 0.000 0.461 32 V N 3.128 122.240 119.914 -1.337 0.000 3.305 32 V HA 0.261 4.400 4.120 0.033 0.000 0.269 32 V C 1.388 177.267 176.094 -0.359 0.000 1.157 32 V CA 1.873 63.617 62.300 -0.927 0.000 1.157 32 V CB -1.100 30.376 31.823 -0.579 0.000 0.772 32 V HN 0.888 nan 8.190 nan 0.000 0.498 33 R N 0.686 121.001 120.500 -0.309 0.000 2.593 33 R HA 0.537 4.897 4.340 0.033 0.000 0.282 33 R C 0.460 176.678 176.300 -0.138 0.000 1.300 33 R CA 0.384 56.383 56.100 -0.167 0.000 1.221 33 R CB -0.888 29.328 30.300 -0.141 0.000 1.157 33 R HN 0.554 nan 8.270 nan 0.000 0.555 34 S N 2.665 118.314 115.700 -0.086 0.000 2.702 34 S HA -0.039 4.450 4.470 0.033 0.000 0.314 34 S C 0.745 175.273 174.600 -0.119 0.000 1.244 34 S CA -0.224 57.938 58.200 -0.065 0.000 1.058 34 S CB 0.595 63.815 63.200 0.033 0.000 0.783 34 S HN 0.633 nan 8.310 nan 0.000 0.503 35 K N 1.419 121.679 120.400 -0.233 0.000 2.439 35 K HA 0.097 4.437 4.320 0.033 0.000 0.197 35 K C 0.444 176.851 176.600 -0.322 0.000 1.041 35 K CA 0.818 56.874 56.287 -0.385 0.000 0.970 35 K CB -0.117 31.852 32.500 -0.885 0.000 0.773 35 K HN 0.511 nan 8.250 nan 0.000 0.479 36 K N -0.252 120.036 120.400 -0.186 0.000 2.589 36 K HA 0.162 4.501 4.320 0.033 0.000 0.265 36 K C -1.364 175.269 176.600 0.055 0.000 0.935 36 K CA -0.293 55.979 56.287 -0.024 0.000 0.850 36 K CB 1.265 33.785 32.500 0.033 0.000 1.372 36 K HN 0.032 nan 8.250 nan 0.000 0.420 37 T N -0.222 114.400 114.554 0.113 0.000 2.812 37 T HA 0.959 5.328 4.350 0.033 0.000 0.294 37 T C -1.238 173.586 174.700 0.207 0.000 1.159 37 T CA -0.467 61.748 62.100 0.192 0.000 1.008 37 T CB 1.708 70.722 68.868 0.243 0.000 1.289 37 T HN 0.848 nan 8.240 nan 0.000 0.514 38 A N 0.824 123.806 122.820 0.270 0.000 2.594 38 A HA 0.748 5.087 4.320 0.033 0.000 0.295 38 A C -0.606 177.189 177.584 0.351 0.000 1.071 38 A CA -1.015 51.170 52.037 0.248 0.000 0.685 38 A CB 1.532 20.642 19.000 0.182 0.000 1.285 38 A HN 1.124 nan 8.150 nan 0.000 0.405 39 K N 0.124 120.689 120.400 0.274 0.000 2.414 39 K HA 0.256 4.595 4.320 0.033 0.000 0.272 39 K C -1.099 175.734 176.600 0.388 0.000 0.993 39 K CA 0.259 56.715 56.287 0.282 0.000 0.964 39 K CB 0.457 32.946 32.500 -0.018 0.000 0.925 39 K HN 0.696 nan 8.250 nan 0.000 0.487 40 W N 4.929 126.353 121.300 0.207 0.000 2.884 40 W HA 0.317 4.993 4.660 0.026 0.000 0.336 40 W C -1.412 175.208 176.519 0.168 0.000 1.038 40 W CA -0.893 56.565 57.345 0.187 0.000 1.247 40 W CB 0.801 30.373 29.460 0.188 0.000 1.351 40 W HN 0.489 nan 8.180 nan 0.000 0.446 41 N N 7.311 125.950 118.700 -0.102 0.000 2.968 41 N HA 0.031 4.790 4.740 0.033 0.000 0.271 41 N C 0.366 175.504 175.510 -0.621 0.000 1.174 41 N CA -0.145 52.732 53.050 -0.288 0.000 1.096 41 N CB 0.497 38.914 38.487 -0.117 0.000 1.403 41 N HN 0.448 nan 8.380 nan 0.000 0.522 42 M N 1.561 120.475 119.600 -1.144 0.000 2.260 42 M HA -0.034 4.466 4.480 0.033 0.000 0.348 42 M C -0.422 175.495 176.300 -0.638 0.000 1.342 42 M CA 0.773 55.348 55.300 -1.208 0.000 1.040 42 M CB 0.139 31.802 32.600 -1.561 0.000 1.810 42 M HN 0.335 nan 8.290 nan 0.000 0.453 43 Q N 3.968 123.398 119.800 -0.616 0.000 2.322 43 Q HA 0.327 4.687 4.340 0.033 0.000 0.265 43 Q C -0.502 175.367 176.000 -0.219 0.000 0.985 43 Q CA -0.704 54.804 55.803 -0.492 0.000 0.849 43 Q CB 1.581 29.868 28.738 -0.751 0.000 1.274 43 Q HN 0.620 nan 8.270 nan 0.000 0.449 44 N N 0.964 119.573 118.700 -0.151 0.000 2.497 44 N HA 0.113 4.873 4.740 0.033 0.000 0.271 44 N C 0.637 176.126 175.510 -0.036 0.000 1.142 44 N CA 1.357 54.370 53.050 -0.061 0.000 0.965 44 N CB 0.974 39.416 38.487 -0.074 0.000 1.077 44 N HN 0.911 nan 8.380 nan 0.000 0.462 45 G N 2.220 111.030 108.800 0.016 0.000 2.162 45 G HA2 -0.215 3.764 3.960 0.033 0.000 0.260 45 G HA3 -0.215 3.764 3.960 0.033 0.000 0.260 45 G C -0.278 174.640 174.900 0.029 0.000 0.976 45 G CA 0.207 45.320 45.100 0.023 0.000 0.655 45 G HN 0.576 nan 8.290 nan 0.000 0.533 46 K N 0.393 120.818 120.400 0.043 0.000 2.221 46 K HA 0.608 4.948 4.320 0.033 0.000 0.258 46 K C 0.274 176.962 176.600 0.146 0.000 0.944 46 K CA -0.817 55.515 56.287 0.074 0.000 0.823 46 K CB 2.372 34.877 32.500 0.009 0.000 1.113 46 K HN 0.090 nan 8.250 nan 0.000 0.431 47 V N 2.192 122.153 119.914 0.078 0.000 2.479 47 V HA 0.246 4.385 4.120 0.033 0.000 0.281 47 V C 0.971 176.945 176.094 -0.200 0.000 1.031 47 V CA -0.226 62.042 62.300 -0.054 0.000 1.038 47 V CB 0.715 32.514 31.823 -0.039 0.000 0.981 47 V HN 0.837 nan 8.190 nan 0.000 0.478 48 G N 3.419 111.779 108.800 -0.734 0.000 2.441 48 G HA2 0.678 4.657 3.960 0.033 0.000 0.334 48 G HA3 0.678 4.657 3.960 0.033 0.000 0.334 48 G C -0.609 173.644 174.900 -1.078 0.000 1.161 48 G CA -0.434 43.906 45.100 -1.265 0.000 0.935 48 G HN 0.603 nan 8.290 nan 0.000 0.488 49 T N -0.182 113.981 114.554 -0.652 0.000 2.876 49 T HA 0.700 5.070 4.350 0.033 0.000 0.289 49 T C -0.378 174.112 174.700 -0.350 0.000 1.014 49 T CA -0.195 61.660 62.100 -0.408 0.000 0.986 49 T CB 1.822 70.528 68.868 -0.271 0.000 1.021 49 T HN 0.996 nan 8.240 nan 0.000 0.458 50 A N 2.493 124.980 122.820 -0.555 0.000 2.374 50 A HA 0.760 5.099 4.320 0.033 0.000 0.305 50 A C -1.372 175.872 177.584 -0.567 0.000 1.053 50 A CA -0.726 50.982 52.037 -0.547 0.000 0.726 50 A CB 0.671 19.148 19.000 -0.871 0.000 1.229 50 A HN 0.955 nan 8.150 nan 0.000 0.431 51 H N 0.684 119.660 119.070 -0.157 0.000 2.529 51 H HA 0.657 5.231 4.556 0.030 0.000 0.348 51 H C -1.117 174.171 175.328 -0.066 0.000 1.079 51 H CA -0.296 55.699 56.048 -0.088 0.000 1.198 51 H CB 1.550 31.272 29.762 -0.068 0.000 1.521 51 H HN 0.498 nan 8.280 nan 0.000 0.514 52 I N 3.976 124.572 120.570 0.044 0.000 2.436 52 I HA 0.331 4.521 4.170 0.033 0.000 0.289 52 I C -0.859 175.253 176.117 -0.010 0.000 1.010 52 I CA -0.250 61.070 61.300 0.034 0.000 1.098 52 I CB 1.219 39.225 38.000 0.011 0.000 1.266 52 I HN 0.415 nan 8.210 nan 0.000 0.434 53 I N 6.518 127.050 120.570 -0.064 0.000 2.828 53 I HA 0.586 4.776 4.170 0.033 0.000 0.302 53 I C -1.189 174.767 176.117 -0.269 0.000 1.101 53 I CA -0.814 60.369 61.300 -0.195 0.000 1.031 53 I CB 2.078 40.000 38.000 -0.130 0.000 1.231 53 I HN 0.478 nan 8.210 nan 0.000 0.427 54 Y N 3.798 123.727 120.300 -0.618 0.000 2.604 54 Y HA 0.610 5.179 4.550 0.031 0.000 0.331 54 Y C -1.737 173.942 175.900 -0.369 0.000 1.158 54 Y CA -0.975 56.801 58.100 -0.539 0.000 1.056 54 Y CB 1.774 39.704 38.460 -0.884 0.000 1.330 54 Y HN 0.763 nan 8.280 nan 0.000 0.457 55 N N 0.102 118.182 118.700 -1.033 0.000 2.446 55 N HA 0.259 5.018 4.740 0.033 0.000 0.272 55 N C -0.661 174.375 175.510 -0.789 0.000 1.127 55 N CA -0.212 52.473 53.050 -0.609 0.000 0.896 55 N CB 1.655 39.938 38.487 -0.340 0.000 1.658 55 N HN 0.499 nan 8.380 nan 0.000 0.483 56 S N 0.205 115.700 115.700 -0.342 0.000 2.547 56 S HA -0.068 4.421 4.470 0.033 0.000 0.235 56 S C 1.140 175.638 174.600 -0.171 0.000 0.980 56 S CA 0.815 58.910 58.200 -0.174 0.000 0.941 56 S CB -0.473 62.736 63.200 0.016 0.000 0.763 56 S HN 0.389 nan 8.310 nan 0.000 0.532 57 V N 2.187 121.982 119.914 -0.198 0.000 2.331 57 V HA -0.052 4.088 4.120 0.033 0.000 0.242 57 V C 2.236 178.235 176.094 -0.158 0.000 1.034 57 V CA 1.789 64.002 62.300 -0.145 0.000 1.027 57 V CB -0.573 31.173 31.823 -0.127 0.000 0.667 57 V HN 0.441 nan 8.190 nan 0.000 0.457 58 D N -0.383 119.892 120.400 -0.209 0.000 2.289 58 D HA -0.009 4.651 4.640 0.033 0.000 0.207 58 D C 0.961 177.143 176.300 -0.197 0.000 0.966 58 D CA 0.264 54.153 54.000 -0.184 0.000 0.868 58 D CB -0.131 40.558 40.800 -0.185 0.000 0.943 58 D HN 0.395 nan 8.370 nan 0.000 0.514 59 K N 0.113 120.330 120.400 -0.305 0.000 3.077 59 K HA -0.242 4.097 4.320 0.033 0.000 0.264 59 K C 0.105 176.650 176.600 -0.092 0.000 1.008 59 K CA 0.279 56.439 56.287 -0.212 0.000 0.740 59 K CB -1.129 31.336 32.500 -0.057 0.000 1.273 59 K HN 0.113 nan 8.250 nan 0.000 0.477 60 R N 1.222 121.602 120.500 -0.201 0.000 2.439 60 R HA 0.396 4.755 4.340 0.033 0.000 0.310 60 R C -1.259 175.091 176.300 0.082 0.000 0.955 60 R CA -0.844 55.238 56.100 -0.031 0.000 0.853 60 R CB 0.939 31.197 30.300 -0.070 0.000 1.171 60 R HN 0.142 nan 8.270 nan 0.000 0.449 61 L N 3.309 124.696 121.223 0.272 0.000 2.264 61 L HA 0.546 4.905 4.340 0.033 0.000 0.289 61 L C -1.244 175.741 176.870 0.192 0.000 1.044 61 L CA 0.504 55.535 54.840 0.318 0.000 0.807 61 L CB 1.648 43.934 42.059 0.377 0.000 1.192 61 L HN 0.682 nan 8.230 nan 0.000 0.425 62 S N 3.421 119.192 115.700 0.117 0.000 2.570 62 S HA 0.974 5.464 4.470 0.033 0.000 0.286 62 S C -1.008 173.638 174.600 0.078 0.000 1.099 62 S CA -0.419 57.834 58.200 0.088 0.000 0.913 62 S CB 1.882 65.106 63.200 0.039 0.000 1.085 62 S HN 0.930 nan 8.310 nan 0.000 0.480 63 A N 1.359 124.224 122.820 0.076 0.000 2.515 63 A HA 0.853 5.192 4.320 0.033 0.000 0.298 63 A C -1.539 176.073 177.584 0.047 0.000 1.059 63 A CA -0.672 51.403 52.037 0.062 0.000 0.698 63 A CB 1.360 20.403 19.000 0.071 0.000 1.289 63 A HN 0.645 nan 8.150 nan 0.000 0.404 64 V N 1.451 121.393 119.914 0.047 0.000 2.638 64 V HA 0.592 4.731 4.120 0.033 0.000 0.306 64 V C -0.677 175.439 176.094 0.036 0.000 1.052 64 V CA -0.578 61.752 62.300 0.050 0.000 0.885 64 V CB 1.726 33.580 31.823 0.052 0.000 0.999 64 V HN 0.750 nan 8.190 nan 0.000 0.424 65 V N 3.791 123.712 119.914 0.012 0.000 2.495 65 V HA 0.859 4.998 4.120 0.033 0.000 0.298 65 V C -0.065 176.039 176.094 0.016 0.000 1.031 65 V CA -0.224 62.054 62.300 -0.037 0.000 0.871 65 V CB 2.076 33.828 31.823 -0.119 0.000 0.988 65 V HN 1.081 nan 8.190 nan 0.000 0.432 66 S N 3.710 119.354 115.700 -0.094 0.000 2.579 66 S HA 0.836 5.325 4.470 0.033 0.000 0.272 66 S C -1.600 172.827 174.600 -0.289 0.000 1.141 66 S CA -0.808 57.357 58.200 -0.059 0.000 0.843 66 S CB 1.760 64.978 63.200 0.030 0.000 1.122 66 S HN 0.402 nan 8.310 nan 0.000 0.468 67 Y N 0.692 121.029 120.300 0.060 0.000 2.562 67 Y HA 0.638 5.203 4.550 0.026 0.000 0.343 67 Y C -2.360 173.547 175.900 0.011 0.000 1.025 67 Y CA -2.247 55.863 58.100 0.015 0.000 1.082 67 Y CB 1.554 40.029 38.460 0.026 0.000 1.264 67 Y HN 0.510 nan 8.280 nan 0.000 0.478 68 P HA 0.114 nan 4.420 nan 0.000 0.271 68 P C -0.110 177.240 177.300 0.084 0.000 1.233 68 P CA 0.795 63.948 63.100 0.088 0.000 0.764 68 P CB 0.127 31.864 31.700 0.062 0.000 0.825 69 N N 0.204 118.943 118.700 0.065 0.000 2.746 69 N HA 0.072 4.831 4.740 0.033 0.000 0.250 69 N C -0.079 175.465 175.510 0.056 0.000 1.055 69 N CA 0.741 53.819 53.050 0.048 0.000 0.699 69 N CB -1.928 36.578 38.487 0.032 0.000 0.919 69 N HN 0.959 nan 8.380 nan 0.000 0.548 70 A N -1.826 121.043 122.820 0.082 0.000 2.586 70 A HA 0.948 5.287 4.320 0.033 0.000 0.290 70 A C -0.020 177.630 177.584 0.110 0.000 1.086 70 A CA 0.738 52.829 52.037 0.091 0.000 0.665 70 A CB -0.187 18.886 19.000 0.121 0.000 1.279 70 A HN 1.948 nan 8.150 nan 0.000 0.423 71 D N 0.043 120.505 120.400 0.104 0.000 2.357 71 D HA 0.557 5.216 4.640 0.033 0.000 0.242 71 D C 0.419 176.816 176.300 0.161 0.000 1.153 71 D CA 0.514 54.578 54.000 0.106 0.000 0.918 71 D CB 0.723 41.574 40.800 0.084 0.000 1.181 71 D HN 1.811 nan 8.370 nan 0.000 0.435 72 S N -1.262 114.518 115.700 0.134 0.000 2.513 72 S HA 0.729 5.218 4.470 0.033 0.000 0.299 72 S C -0.374 174.315 174.600 0.149 0.000 1.087 72 S CA -0.135 58.156 58.200 0.151 0.000 1.012 72 S CB 1.589 64.847 63.200 0.096 0.000 1.044 72 S HN 1.419 nan 8.310 nan 0.000 0.485 73 A N 2.420 125.354 122.820 0.190 0.000 2.301 73 A HA 0.806 5.146 4.320 0.033 0.000 0.312 73 A C 0.456 178.107 177.584 0.112 0.000 1.182 73 A CA -0.513 51.629 52.037 0.174 0.000 0.826 73 A CB 0.497 19.657 19.000 0.267 0.000 1.134 73 A HN 1.330 nan 8.150 nan 0.000 0.501 74 T N -1.419 113.193 114.554 0.096 0.000 2.916 74 T HA 0.735 5.105 4.350 0.033 0.000 0.292 74 T C -0.826 173.925 174.700 0.085 0.000 1.055 74 T CA -0.696 61.448 62.100 0.074 0.000 1.009 74 T CB 1.446 70.347 68.868 0.056 0.000 1.118 74 T HN 1.852 nan 8.240 nan 0.000 0.497 75 V N 0.729 120.694 119.914 0.084 0.000 2.882 75 V HA 0.688 4.827 4.120 0.033 0.000 0.295 75 V C -1.332 174.831 176.094 0.116 0.000 1.273 75 V CA -0.262 62.100 62.300 0.104 0.000 0.949 75 V CB 2.032 33.922 31.823 0.112 0.000 1.071 75 V HN 1.290 nan 8.190 nan 0.000 0.432 76 S N 4.886 120.667 115.700 0.135 0.000 2.671 76 S HA 0.927 5.417 4.470 0.033 0.000 0.299 76 S C -1.773 172.981 174.600 0.258 0.000 1.116 76 S CA -0.571 57.722 58.200 0.156 0.000 0.912 76 S CB 2.067 65.324 63.200 0.094 0.000 1.130 76 S HN 1.106 nan 8.310 nan 0.000 0.501 77 Y N 1.000 121.347 120.300 0.079 0.000 2.357 77 Y HA 0.255 4.824 4.550 0.032 0.000 0.319 77 Y C -2.044 173.909 175.900 0.089 0.000 1.225 77 Y CA -0.964 57.186 58.100 0.082 0.000 1.095 77 Y CB 0.883 39.402 38.460 0.098 0.000 1.302 77 Y HN 0.572 nan 8.280 nan 0.000 0.429 78 D N 4.844 124.962 120.400 -0.470 0.000 2.358 78 D HA 0.422 5.082 4.640 0.033 0.000 0.258 78 D C -0.885 175.148 176.300 -0.445 0.000 1.223 78 D CA 0.715 54.508 54.000 -0.345 0.000 0.886 78 D CB 1.516 42.148 40.800 -0.280 0.000 1.120 78 D HN 0.356 nan 8.370 nan 0.000 0.482 79 V N 2.521 122.384 119.914 -0.085 0.000 2.789 79 V HA 0.159 4.298 4.120 0.033 0.000 0.300 79 V C -1.731 174.462 176.094 0.164 0.000 1.184 79 V CA -0.895 61.432 62.300 0.044 0.000 0.930 79 V CB 2.410 34.369 31.823 0.225 0.000 1.041 79 V HN 0.345 nan 8.190 nan 0.000 0.430 80 D N 5.710 126.163 120.400 0.089 0.000 2.441 80 D HA 0.283 4.943 4.640 0.033 0.000 0.221 80 D C 1.247 177.568 176.300 0.036 0.000 1.156 80 D CA -0.118 53.936 54.000 0.091 0.000 0.896 80 D CB 1.010 41.805 40.800 -0.009 0.000 1.028 80 D HN 0.613 nan 8.370 nan 0.000 0.509 81 L N 2.328 123.586 121.223 0.058 0.000 2.447 81 L HA -0.157 4.202 4.340 0.033 0.000 0.225 81 L C 1.078 177.847 176.870 -0.168 0.000 1.148 81 L CA 0.749 55.559 54.840 -0.049 0.000 0.808 81 L CB -0.117 41.839 42.059 -0.173 0.000 0.928 81 L HN 0.280 nan 8.230 nan 0.000 0.448 82 D N -0.225 119.943 120.400 -0.388 0.000 2.348 82 D HA -0.099 4.561 4.640 0.033 0.000 0.216 82 D C 1.508 177.400 176.300 -0.679 0.000 0.970 82 D CA 0.684 54.045 54.000 -1.064 0.000 0.889 82 D CB 0.022 40.244 40.800 -0.963 0.000 0.912 82 D HN 0.306 nan 8.370 nan 0.000 0.524 83 N N -0.802 117.732 118.700 -0.277 0.000 2.184 83 N HA 0.058 4.818 4.740 0.033 0.000 0.206 83 N C 1.033 176.536 175.510 -0.012 0.000 1.151 83 N CA 0.134 53.109 53.050 -0.124 0.000 0.878 83 N CB 1.446 39.884 38.487 -0.082 0.000 1.014 83 N HN 0.089 nan 8.380 nan 0.000 0.512 84 V N 0.328 120.250 119.914 0.013 0.000 2.908 84 V HA 0.275 4.415 4.120 0.033 0.000 0.240 84 V C 0.800 176.976 176.094 0.137 0.000 1.117 84 V CA 0.519 62.867 62.300 0.081 0.000 1.133 84 V CB 0.628 32.504 31.823 0.089 0.000 0.857 84 V HN 0.029 nan 8.190 nan 0.000 0.478 85 L N 2.021 123.362 121.223 0.197 0.000 2.334 85 L HA 0.480 4.839 4.340 0.033 0.000 0.272 85 L C -2.312 174.836 176.870 0.463 0.000 1.020 85 L CA -1.844 53.168 54.840 0.285 0.000 0.812 85 L CB 1.772 43.993 42.059 0.271 0.000 1.264 85 L HN 0.069 nan 8.230 nan 0.000 0.439 86 P HA 0.041 nan 4.420 nan 0.000 0.274 86 P C 0.096 177.449 177.300 0.088 0.000 1.246 86 P CA -0.331 62.927 63.100 0.263 0.000 0.795 86 P CB 1.022 32.819 31.700 0.161 0.000 1.006 87 E N 0.601 120.622 120.200 -0.299 0.000 2.097 87 E HA -0.166 4.203 4.350 0.033 0.000 0.196 87 E C -0.292 175.962 176.600 -0.577 0.000 1.000 87 E CA 1.233 57.015 56.400 -1.031 0.000 0.804 87 E CB -0.048 29.117 29.700 -0.891 0.000 0.740 87 E HN 0.421 nan 8.360 nan 0.000 0.454 88 W N 0.131 121.328 121.300 -0.172 0.000 2.551 88 W HA 0.424 5.103 4.660 0.032 0.000 0.330 88 W C -0.280 176.212 176.519 -0.045 0.000 1.063 88 W CA -0.778 56.516 57.345 -0.086 0.000 1.222 88 W CB 1.521 30.909 29.460 -0.120 0.000 1.349 88 W HN -0.114 nan 8.180 nan 0.000 0.536 89 V N -0.022 120.025 119.914 0.220 0.000 3.130 89 V HA 0.693 4.832 4.120 0.033 0.000 0.308 89 V C -0.983 175.157 176.094 0.078 0.000 1.413 89 V CA -1.761 60.605 62.300 0.109 0.000 1.053 89 V CB 2.193 34.046 31.823 0.049 0.000 1.075 89 V HN 0.595 nan 8.190 nan 0.000 0.465 90 R N -0.229 120.269 120.500 -0.003 0.000 2.854 90 R HA 0.879 5.238 4.340 0.033 0.000 0.271 90 R C -1.352 174.830 176.300 -0.197 0.000 0.994 90 R CA -0.484 55.586 56.100 -0.050 0.000 0.945 90 R CB 2.360 32.632 30.300 -0.046 0.000 1.194 90 R HN 1.149 nan 8.270 nan 0.000 0.476 91 V N -1.390 118.372 119.914 -0.253 0.000 2.735 91 V HA 1.011 5.151 4.120 0.033 0.000 0.310 91 V C -0.244 175.603 176.094 -0.413 0.000 1.061 91 V CA -0.429 61.576 62.300 -0.491 0.000 0.913 91 V CB 1.711 33.228 31.823 -0.510 0.000 1.005 91 V HN 0.912 nan 8.190 nan 0.000 0.428 92 G N 2.509 110.676 108.800 -1.054 0.000 2.645 92 G HA2 0.676 4.655 3.960 0.033 0.000 0.292 92 G HA3 0.676 4.655 3.960 0.033 0.000 0.292 92 G C -1.916 172.313 174.900 -1.117 0.000 1.415 92 G CA -1.021 43.535 45.100 -0.905 0.000 0.785 92 G HN 0.901 nan 8.290 nan 0.000 0.483 93 L N 0.996 121.761 121.223 -0.763 0.000 2.365 93 L HA 0.743 5.103 4.340 0.033 0.000 0.273 93 L C 0.144 176.902 176.870 -0.188 0.000 1.000 93 L CA -0.867 53.603 54.840 -0.616 0.000 0.819 93 L CB 2.296 43.765 42.059 -0.984 0.000 1.284 93 L HN 0.741 nan 8.230 nan 0.000 0.418 94 S N 1.433 117.074 115.700 -0.098 0.000 2.569 94 S HA 0.969 5.459 4.470 0.033 0.000 0.280 94 S C -0.821 173.699 174.600 -0.133 0.000 1.111 94 S CA -0.603 57.542 58.200 -0.092 0.000 0.887 94 S CB 2.514 65.621 63.200 -0.154 0.000 1.095 94 S HN 0.827 nan 8.310 nan 0.000 0.476 95 A N 1.049 123.806 122.820 -0.105 0.000 2.569 95 A HA 0.989 5.329 4.320 0.033 0.000 0.290 95 A C -0.605 176.970 177.584 -0.015 0.000 1.136 95 A CA -0.488 51.514 52.037 -0.058 0.000 0.710 95 A CB 1.496 20.462 19.000 -0.058 0.000 1.303 95 A HN 2.244 nan 8.150 nan 0.000 0.413 96 S N -0.386 115.345 115.700 0.053 0.000 2.590 96 S HA 0.576 5.066 4.470 0.033 0.000 0.286 96 S C -0.586 174.131 174.600 0.194 0.000 1.147 96 S CA 0.108 58.367 58.200 0.098 0.000 0.963 96 S CB 0.563 63.824 63.200 0.101 0.000 1.124 96 S HN 1.960 nan 8.310 nan 0.000 0.458 97 T N 0.710 115.356 114.554 0.153 0.000 2.907 97 T HA 0.707 5.077 4.350 0.033 0.000 0.284 97 T C 1.376 176.218 174.700 0.237 0.000 1.004 97 T CA -0.147 62.063 62.100 0.184 0.000 1.063 97 T CB 1.189 70.127 68.868 0.118 0.000 0.992 97 T HN 0.955 nan 8.240 nan 0.000 0.483 98 G N 1.059 110.050 108.800 0.317 0.000 2.499 98 G HA2 0.195 4.175 3.960 0.033 0.000 0.213 98 G HA3 0.195 4.175 3.960 0.033 0.000 0.213 98 G C 1.064 175.992 174.900 0.047 0.000 1.230 98 G CA 0.973 46.245 45.100 0.285 0.000 0.813 98 G HN 1.229 nan 8.290 nan 0.000 0.542 99 L N -4.632 116.541 121.223 -0.082 0.000 4.478 99 L HA 0.463 4.822 4.340 0.033 0.000 0.444 99 L C -0.238 176.500 176.870 -0.220 0.000 1.013 99 L CA -0.845 53.879 54.840 -0.194 0.000 1.688 99 L CB -0.038 41.843 42.059 -0.297 0.000 1.834 99 L HN 0.036 nan 8.230 nan 0.000 0.629 100 Y N 2.072 122.400 120.300 0.047 0.000 2.299 100 Y HA 0.425 4.994 4.550 0.033 0.000 0.335 100 Y C 0.915 176.823 175.900 0.013 0.000 1.287 100 Y CA -0.403 57.707 58.100 0.016 0.000 1.424 100 Y CB 0.396 38.854 38.460 -0.003 0.000 1.326 100 Y HN -0.128 nan 8.280 nan 0.000 0.567 101 K N 3.557 124.062 120.400 0.174 0.000 2.262 101 K HA 0.085 4.424 4.320 0.033 0.000 0.288 101 K C -0.899 175.756 176.600 0.091 0.000 1.090 101 K CA 0.088 56.433 56.287 0.097 0.000 0.918 101 K CB -0.689 31.850 32.500 0.065 0.000 1.139 101 K HN 0.955 nan 8.250 nan 0.000 0.462 102 E N 1.501 121.755 120.200 0.090 0.000 2.390 102 E HA 0.338 4.708 4.350 0.033 0.000 0.277 102 E C -1.080 175.562 176.600 0.071 0.000 0.939 102 E CA -0.961 55.486 56.400 0.078 0.000 0.769 102 E CB 1.126 30.882 29.700 0.093 0.000 1.251 102 E HN 0.373 nan 8.360 nan 0.000 0.450 103 T N -0.486 114.111 114.554 0.071 0.000 2.912 103 T HA 0.548 4.918 4.350 0.033 0.000 0.288 103 T C -0.463 174.291 174.700 0.089 0.000 1.030 103 T CA -0.986 61.155 62.100 0.068 0.000 1.020 103 T CB 0.926 69.831 68.868 0.062 0.000 1.056 103 T HN 0.468 nan 8.240 nan 0.000 0.480 104 N N 0.960 119.703 118.700 0.072 0.000 2.765 104 N HA 0.303 5.062 4.740 0.033 0.000 0.277 104 N C -1.028 174.522 175.510 0.066 0.000 1.750 104 N CA -0.512 52.590 53.050 0.086 0.000 0.827 104 N CB 1.054 39.566 38.487 0.042 0.000 1.200 104 N HN 0.669 nan 8.380 nan 0.000 0.494 105 T N 0.855 115.469 114.554 0.100 0.000 2.851 105 T HA 0.277 4.646 4.350 0.033 0.000 0.298 105 T C 0.456 175.234 174.700 0.129 0.000 0.977 105 T CA -0.147 62.000 62.100 0.078 0.000 1.126 105 T CB 0.994 69.916 68.868 0.089 0.000 0.916 105 T HN 0.088 nan 8.240 nan 0.000 0.529 106 I N 4.206 124.809 120.570 0.054 0.000 2.336 106 I HA 0.199 4.388 4.170 0.033 0.000 0.292 106 I C 0.565 176.826 176.117 0.240 0.000 0.991 106 I CA -0.536 60.843 61.300 0.133 0.000 1.227 106 I CB 1.367 39.330 38.000 -0.061 0.000 1.366 106 I HN 0.573 nan 8.210 nan 0.000 0.466 107 L N 4.677 126.103 121.223 0.338 0.000 2.298 107 L HA 0.097 4.457 4.340 0.033 0.000 0.209 107 L C 0.830 177.984 176.870 0.474 0.000 1.084 107 L CA 0.773 55.828 54.840 0.358 0.000 0.816 107 L CB -0.204 41.991 42.059 0.226 0.000 0.967 107 L HN 0.764 nan 8.230 nan 0.000 0.460 108 S N -2.896 113.111 115.700 0.512 0.000 2.570 108 S HA 0.594 5.083 4.470 0.033 0.000 0.270 108 S C -1.970 173.061 174.600 0.719 0.000 1.149 108 S CA -0.713 57.795 58.200 0.515 0.000 0.837 108 S CB 2.022 65.408 63.200 0.310 0.000 1.124 108 S HN 0.102 nan 8.310 nan 0.000 0.465 109 W N 1.541 123.131 121.300 0.483 0.000 3.651 109 W HA 0.659 5.334 4.660 0.025 0.000 0.322 109 W C -1.809 174.978 176.519 0.447 0.000 1.132 109 W CA -0.423 57.242 57.345 0.533 0.000 1.277 109 W CB 1.205 31.067 29.460 0.669 0.000 1.249 109 W HN 0.849 nan 8.180 nan 0.000 0.448 110 S N 5.160 121.003 115.700 0.238 0.000 2.566 110 S HA 0.847 5.336 4.470 0.033 0.000 0.298 110 S C -1.694 172.696 174.600 -0.350 0.000 1.083 110 S CA -0.552 57.532 58.200 -0.193 0.000 0.978 110 S CB 2.332 65.529 63.200 -0.005 0.000 1.073 110 S HN 0.351 nan 8.310 nan 0.000 0.491 111 F N 0.955 120.302 119.950 -1.005 0.000 2.608 111 F HA 0.620 5.165 4.527 0.030 0.000 0.309 111 F C -1.189 174.316 175.800 -0.492 0.000 1.103 111 F CA -0.020 57.507 58.000 -0.789 0.000 0.954 111 F CB 1.883 40.119 39.000 -1.272 0.000 1.267 111 F HN 0.514 nan 8.300 nan 0.000 0.444 112 T N 3.375 117.356 114.554 -0.955 0.000 2.991 112 T HA 0.514 4.883 4.350 0.033 0.000 0.303 112 T C -1.502 172.765 174.700 -0.722 0.000 1.015 112 T CA -0.760 61.015 62.100 -0.542 0.000 1.007 112 T CB 1.549 70.274 68.868 -0.239 0.000 1.034 112 T HN 0.608 nan 8.240 nan 0.000 0.446 113 S N 2.750 118.227 115.700 -0.372 0.000 2.521 113 S HA 0.739 5.228 4.470 0.033 0.000 0.295 113 S C -1.442 173.153 174.600 -0.008 0.000 1.098 113 S CA -0.800 57.325 58.200 -0.126 0.000 0.999 113 S CB 0.645 63.917 63.200 0.121 0.000 1.034 113 S HN 0.604 nan 8.310 nan 0.000 0.483 114 K N 3.437 123.847 120.400 0.017 0.000 2.464 114 K HA 0.568 4.907 4.320 0.033 0.000 0.253 114 K C -1.474 175.136 176.600 0.017 0.000 0.933 114 K CA -0.697 55.596 56.287 0.009 0.000 0.801 114 K CB 1.997 34.484 32.500 -0.022 0.000 1.271 114 K HN 0.499 nan 8.250 nan 0.000 0.430 115 L N 2.797 124.020 121.223 0.000 0.000 2.356 115 L HA 0.486 4.845 4.340 0.033 0.000 0.277 115 L C -0.739 176.124 176.870 -0.012 0.000 0.996 115 L CA -0.824 54.005 54.840 -0.020 0.000 0.822 115 L CB 1.670 43.682 42.059 -0.078 0.000 1.256 115 L HN 0.449 nan 8.230 nan 0.000 0.413 116 K N 2.469 122.861 120.400 -0.012 0.000 2.450 116 K HA 0.484 4.823 4.320 0.033 0.000 0.257 116 K C -0.791 175.805 176.600 -0.007 0.000 0.953 116 K CA -0.458 55.820 56.287 -0.014 0.000 0.844 116 K CB 2.307 34.790 32.500 -0.029 0.000 1.103 116 K HN 0.467 nan 8.250 nan 0.000 0.429 117 S N 0.943 116.645 115.700 0.003 0.000 2.669 117 S HA 0.115 4.605 4.470 0.033 0.000 0.270 117 S C 1.786 176.391 174.600 0.009 0.000 1.225 117 S CA -0.083 58.124 58.200 0.012 0.000 0.991 117 S CB 0.975 64.190 63.200 0.025 0.000 0.987 117 S HN 0.793 nan 8.310 nan 0.000 0.552 118 N N 1.067 119.775 118.700 0.013 0.000 2.069 118 N HA -0.095 4.665 4.740 0.033 0.000 0.191 118 N C 0.992 176.513 175.510 0.017 0.000 1.031 118 N CA 1.474 54.530 53.050 0.011 0.000 0.852 118 N CB -1.198 37.298 38.487 0.015 0.000 1.018 118 N HN 0.796 nan 8.380 nan 0.000 0.423 119 S N -0.783 114.933 115.700 0.028 0.000 2.554 119 S HA 0.143 4.633 4.470 0.033 0.000 0.290 119 S C 0.484 175.116 174.600 0.054 0.000 1.309 119 S CA 0.214 58.438 58.200 0.040 0.000 1.047 119 S CB -0.097 63.129 63.200 0.044 0.000 0.828 119 S HN 0.630 nan 8.310 nan 0.000 0.509 120 T N 1.703 116.307 114.554 0.083 0.000 2.902 120 T HA 0.097 4.467 4.350 0.033 0.000 0.301 120 T C 0.196 175.045 174.700 0.248 0.000 1.012 120 T CA 0.416 62.615 62.100 0.166 0.000 1.151 120 T CB -0.785 68.208 68.868 0.209 0.000 0.946 120 T HN 0.872 nan 8.240 nan 0.000 0.542 121 H N 0.294 119.365 119.070 0.003 0.000 2.776 121 H HA -0.160 4.416 4.556 0.032 0.000 0.300 121 H C 0.700 176.033 175.328 0.009 0.000 1.161 121 H CA 1.359 57.409 56.048 0.003 0.000 1.147 121 H CB -1.983 27.781 29.762 0.003 0.000 1.366 121 H HN 0.795 nan 8.280 nan 0.000 0.397 122 E N 0.745 120.997 120.200 0.086 0.000 2.201 122 E HA 0.429 4.799 4.350 0.033 0.000 0.272 122 E C 0.247 176.870 176.600 0.039 0.000 1.228 122 E CA 0.060 56.498 56.400 0.064 0.000 1.305 122 E CB 0.174 29.908 29.700 0.055 0.000 1.381 122 E HN 0.373 nan 8.360 nan 0.000 0.475 123 T N 1.598 116.174 114.554 0.036 0.000 2.867 123 T HA 0.541 4.910 4.350 0.033 0.000 0.282 123 T C -0.460 174.262 174.700 0.036 0.000 1.000 123 T CA -0.611 61.501 62.100 0.020 0.000 1.042 123 T CB 0.773 69.640 68.868 -0.001 0.000 0.973 123 T HN 0.373 nan 8.240 nan 0.000 0.465 124 N N 1.294 120.016 118.700 0.036 0.000 2.354 124 N HA 0.721 5.481 4.740 0.033 0.000 0.287 124 N C -1.115 174.427 175.510 0.054 0.000 1.016 124 N CA -0.457 52.629 53.050 0.059 0.000 0.871 124 N CB 1.793 40.327 38.487 0.078 0.000 1.299 124 N HN 0.813 nan 8.380 nan 0.000 0.482 125 A N 1.289 124.149 122.820 0.067 0.000 2.498 125 A HA 0.808 5.147 4.320 0.033 0.000 0.298 125 A C -1.748 175.900 177.584 0.107 0.000 1.075 125 A CA -0.522 51.553 52.037 0.064 0.000 0.714 125 A CB 1.207 20.224 19.000 0.029 0.000 1.299 125 A HN 0.545 nan 8.150 nan 0.000 0.407 126 L N 1.236 122.532 121.223 0.121 0.000 2.410 126 L HA 0.811 5.170 4.340 0.033 0.000 0.270 126 L C -1.178 175.775 176.870 0.139 0.000 0.983 126 L CA -0.083 54.860 54.840 0.173 0.000 0.822 126 L CB 1.956 44.172 42.059 0.262 0.000 1.285 126 L HN 0.943 nan 8.230 nan 0.000 0.409 127 H N 4.352 123.423 119.070 0.001 0.000 2.856 127 H HA 0.725 5.299 4.556 0.030 0.000 0.355 127 H C -1.845 173.422 175.328 -0.102 0.000 1.079 127 H CA -0.669 55.303 56.048 -0.126 0.000 1.240 127 H CB 1.411 31.098 29.762 -0.125 0.000 1.701 127 H HN 0.536 nan 8.280 nan 0.000 0.527 128 F N 3.222 122.577 119.950 -0.991 0.000 2.601 128 F HA 0.636 5.181 4.527 0.029 0.000 0.309 128 F C -1.815 173.380 175.800 -1.008 0.000 1.089 128 F CA -1.342 56.066 58.000 -0.986 0.000 0.940 128 F CB 1.716 40.130 39.000 -0.977 0.000 1.273 128 F HN 0.616 nan 8.300 nan 0.000 0.450 129 M N 3.863 123.122 119.600 -0.569 0.000 2.271 129 M HA 0.627 5.127 4.480 0.033 0.000 0.285 129 M C -2.539 173.514 176.300 -0.411 0.000 1.059 129 M CA -0.318 54.764 55.300 -0.363 0.000 0.940 129 M CB 1.819 34.298 32.600 -0.202 0.000 1.636 129 M HN 0.689 nan 8.290 nan 0.000 0.460 130 F N 3.805 123.749 119.950 -0.011 0.000 2.449 130 F HA 0.472 5.015 4.527 0.027 0.000 0.342 130 F C 0.694 176.365 175.800 -0.215 0.000 1.127 130 F CA -0.490 57.377 58.000 -0.223 0.000 0.975 130 F CB 1.382 40.123 39.000 -0.431 0.000 1.146 130 F HN 0.629 nan 8.300 nan 0.000 0.444 131 N N 1.682 120.343 118.700 -0.064 0.000 2.193 131 N HA 0.113 4.873 4.740 0.033 0.000 0.210 131 N C -0.123 175.364 175.510 -0.039 0.000 1.215 131 N CA 0.306 53.357 53.050 0.002 0.000 0.901 131 N CB 1.075 39.580 38.487 0.030 0.000 1.060 131 N HN 0.685 nan 8.380 nan 0.000 0.508 132 Q N 0.499 120.204 119.800 -0.158 0.000 2.263 132 Q HA 0.535 4.894 4.340 0.033 0.000 0.262 132 Q C -1.665 174.230 176.000 -0.175 0.000 0.984 132 Q CA -0.615 55.145 55.803 -0.073 0.000 0.813 132 Q CB 0.311 29.054 28.738 0.009 0.000 1.299 132 Q HN 0.156 nan 8.270 nan 0.000 0.428 133 F N 1.906 121.940 119.950 0.140 0.000 2.420 133 F HA 0.615 5.158 4.527 0.027 0.000 0.342 133 F C 1.133 176.974 175.800 0.068 0.000 1.113 133 F CA -0.397 57.660 58.000 0.095 0.000 1.059 133 F CB 2.394 41.413 39.000 0.033 0.000 1.128 133 F HN 0.600 nan 8.300 nan 0.000 0.475 134 S N 1.326 117.156 115.700 0.216 0.000 2.617 134 S HA 0.511 5.001 4.470 0.033 0.000 0.283 134 S C 1.022 175.688 174.600 0.109 0.000 1.189 134 S CA -0.393 57.887 58.200 0.134 0.000 1.036 134 S CB 1.632 64.889 63.200 0.095 0.000 1.014 134 S HN 0.782 nan 8.310 nan 0.000 0.522 135 K N 0.551 120.995 120.400 0.074 0.000 2.089 135 K HA -0.165 4.175 4.320 0.033 0.000 0.210 135 K C 0.718 177.339 176.600 0.034 0.000 1.048 135 K CA 2.219 58.535 56.287 0.048 0.000 0.926 135 K CB -1.147 31.373 32.500 0.034 0.000 0.714 135 K HN 0.855 nan 8.250 nan 0.000 0.448 136 D N 0.033 120.453 120.400 0.034 0.000 2.514 136 D HA 0.230 4.889 4.640 0.033 0.000 0.267 136 D C -0.765 175.548 176.300 0.023 0.000 1.165 136 D CA -0.490 53.520 54.000 0.017 0.000 0.958 136 D CB 0.664 41.466 40.800 0.004 0.000 0.992 136 D HN 0.232 nan 8.370 nan 0.000 0.506 137 Q N 2.473 122.294 119.800 0.035 0.000 2.553 137 Q HA 0.171 4.531 4.340 0.033 0.000 0.221 137 Q C 0.798 176.797 176.000 -0.002 0.000 1.219 137 Q CA 0.041 55.877 55.803 0.053 0.000 0.955 137 Q CB 0.548 29.339 28.738 0.088 0.000 1.399 137 Q HN 0.278 nan 8.270 nan 0.000 0.551 138 K N 1.270 121.643 120.400 -0.045 0.000 2.283 138 K HA -0.113 4.227 4.320 0.033 0.000 0.202 138 K C 0.304 176.748 176.600 -0.259 0.000 1.048 138 K CA 1.273 57.470 56.287 -0.150 0.000 0.948 138 K CB 0.372 32.762 32.500 -0.183 0.000 0.742 138 K HN 0.602 nan 8.250 nan 0.000 0.458 139 D N 0.114 120.423 120.400 -0.151 0.000 2.325 139 D HA 0.004 4.664 4.640 0.033 0.000 0.225 139 D C 0.157 176.378 176.300 -0.131 0.000 1.096 139 D CA 0.149 54.011 54.000 -0.231 0.000 0.844 139 D CB -0.040 40.659 40.800 -0.168 0.000 0.925 139 D HN 0.038 nan 8.370 nan 0.000 0.513 140 L N 0.614 121.824 121.223 -0.021 0.000 2.362 140 L HA 0.449 4.808 4.340 0.033 0.000 0.275 140 L C -0.284 176.617 176.870 0.051 0.000 0.998 140 L CA -0.967 53.887 54.840 0.023 0.000 0.820 140 L CB 2.536 44.589 42.059 -0.010 0.000 1.270 140 L HN -0.166 nan 8.230 nan 0.000 0.415 141 I N 4.787 125.394 120.570 0.061 0.000 2.287 141 I HA 0.252 4.442 4.170 0.033 0.000 0.290 141 I C -0.241 175.882 176.117 0.010 0.000 1.069 141 I CA -0.309 61.020 61.300 0.047 0.000 1.237 141 I CB 0.800 38.809 38.000 0.014 0.000 1.418 141 I HN 0.347 nan 8.210 nan 0.000 0.481 142 L N 7.178 128.398 121.223 -0.005 0.000 2.326 142 L HA 0.383 4.742 4.340 0.033 0.000 0.278 142 L C -0.077 176.777 176.870 -0.028 0.000 1.092 142 L CA -0.258 54.564 54.840 -0.029 0.000 0.810 142 L CB 0.783 42.817 42.059 -0.040 0.000 1.153 142 L HN 0.573 nan 8.230 nan 0.000 0.439 143 Q N 1.591 121.369 119.800 -0.037 0.000 2.397 143 Q HA 0.615 4.974 4.340 0.033 0.000 0.275 143 Q C 0.275 176.245 176.000 -0.050 0.000 1.090 143 Q CA -0.276 55.503 55.803 -0.040 0.000 0.809 143 Q CB 2.596 31.311 28.738 -0.039 0.000 1.362 143 Q HN 0.818 nan 8.270 nan 0.000 0.431 144 G N 1.951 110.722 108.800 -0.048 0.000 2.527 144 G HA2 -0.286 3.694 3.960 0.033 0.000 0.268 144 G HA3 -0.286 3.694 3.960 0.033 0.000 0.268 144 G C -0.246 174.628 174.900 -0.042 0.000 1.175 144 G CA 0.206 45.277 45.100 -0.048 0.000 0.962 144 G HN 0.725 nan 8.290 nan 0.000 0.560 145 D N 1.940 122.315 120.400 -0.042 0.000 2.319 145 D HA 0.445 5.105 4.640 0.033 0.000 0.230 145 D C 1.327 177.600 176.300 -0.044 0.000 1.094 145 D CA 0.912 54.891 54.000 -0.036 0.000 0.856 145 D CB -0.255 40.528 40.800 -0.027 0.000 0.915 145 D HN 0.895 nan 8.370 nan 0.000 0.517 146 A N 1.075 123.861 122.820 -0.057 0.000 2.492 146 A HA 0.445 4.785 4.320 0.033 0.000 0.254 146 A C 0.798 178.340 177.584 -0.071 0.000 1.091 146 A CA 0.024 52.015 52.037 -0.077 0.000 0.768 146 A CB 0.028 18.973 19.000 -0.092 0.000 1.028 146 A HN 0.170 nan 8.150 nan 0.000 0.498 147 T N -0.561 113.944 114.554 -0.080 0.000 2.883 147 T HA 0.807 5.177 4.350 0.033 0.000 0.301 147 T C -0.350 174.298 174.700 -0.086 0.000 1.158 147 T CA -0.087 61.975 62.100 -0.064 0.000 1.007 147 T CB 1.620 70.466 68.868 -0.038 0.000 1.186 147 T HN 1.215 nan 8.240 nan 0.000 0.499 148 T N -2.306 112.216 114.554 -0.053 0.000 2.916 148 T HA 0.800 5.170 4.350 0.033 0.000 0.292 148 T C 0.971 175.688 174.700 0.029 0.000 1.055 148 T CA -0.042 62.040 62.100 -0.031 0.000 1.009 148 T CB 1.311 70.180 68.868 0.001 0.000 1.118 148 T HN 2.037 nan 8.240 nan 0.000 0.497 149 G N 1.234 110.080 108.800 0.077 0.000 2.491 149 G HA2 -0.184 3.795 3.960 0.033 0.000 0.203 149 G HA3 -0.184 3.795 3.960 0.033 0.000 0.203 149 G C 0.462 175.405 174.900 0.072 0.000 1.052 149 G CA 0.211 45.359 45.100 0.080 0.000 0.675 149 G HN 1.771 nan 8.290 nan 0.000 0.504 150 T N 0.840 115.425 114.554 0.052 0.000 2.736 150 T HA 0.382 4.752 4.350 0.033 0.000 0.275 150 T C 0.577 175.319 174.700 0.070 0.000 0.962 150 T CA 0.912 63.042 62.100 0.049 0.000 1.214 150 T CB 0.350 69.239 68.868 0.034 0.000 0.904 150 T HN 0.760 nan 8.240 nan 0.000 0.529 151 D N 2.597 123.039 120.400 0.070 0.000 3.059 151 D HA -0.232 4.427 4.640 0.033 0.000 0.220 151 D C 1.214 177.581 176.300 0.111 0.000 1.169 151 D CA 1.678 55.726 54.000 0.080 0.000 0.902 151 D CB -1.552 39.294 40.800 0.075 0.000 1.116 151 D HN 1.433 nan 8.370 nan 0.000 0.417 152 G N -0.578 108.300 108.800 0.129 0.000 2.148 152 G HA2 -0.330 3.649 3.960 0.033 0.000 0.254 152 G HA3 -0.330 3.649 3.960 0.033 0.000 0.254 152 G C 0.206 175.292 174.900 0.310 0.000 0.981 152 G CA 0.483 45.695 45.100 0.186 0.000 0.670 152 G HN 0.436 nan 8.290 nan 0.000 0.528 153 N N -0.538 118.306 118.700 0.241 0.000 2.477 153 N HA 0.615 5.375 4.740 0.033 0.000 0.284 153 N C -0.353 175.167 175.510 0.017 0.000 1.182 153 N CA -0.649 52.549 53.050 0.247 0.000 0.949 153 N CB 1.584 40.158 38.487 0.146 0.000 1.204 153 N HN 0.300 nan 8.380 nan 0.000 0.526 154 L N 1.269 122.304 121.223 -0.313 0.000 2.264 154 L HA 0.301 4.661 4.340 0.033 0.000 0.287 154 L C -0.381 176.322 176.870 -0.279 0.000 1.039 154 L CA -0.238 54.248 54.840 -0.589 0.000 0.829 154 L CB 0.181 41.456 42.059 -1.308 0.000 1.211 154 L HN 0.280 nan 8.230 nan 0.000 0.427 155 E N 6.018 126.118 120.200 -0.168 0.000 2.052 155 E HA 0.122 4.492 4.350 0.033 0.000 0.283 155 E C 0.804 177.337 176.600 -0.111 0.000 1.071 155 E CA -0.091 56.253 56.400 -0.094 0.000 0.851 155 E CB 1.447 31.119 29.700 -0.047 0.000 1.066 155 E HN 0.778 nan 8.360 nan 0.000 0.396 156 L N 1.572 122.729 121.223 -0.110 0.000 2.156 156 L HA -0.071 4.288 4.340 0.033 0.000 0.208 156 L C 1.330 178.158 176.870 -0.069 0.000 1.095 156 L CA 1.037 55.809 54.840 -0.114 0.000 0.770 156 L CB -0.174 41.806 42.059 -0.131 0.000 0.914 156 L HN 0.406 nan 8.230 nan 0.000 0.439 157 T N -3.052 111.479 114.554 -0.039 0.000 2.942 157 T HA 0.592 4.962 4.350 0.033 0.000 0.289 157 T C 0.152 174.846 174.700 -0.011 0.000 1.044 157 T CA -0.881 61.209 62.100 -0.017 0.000 1.023 157 T CB 1.385 70.258 68.868 0.008 0.000 1.123 157 T HN 0.133 nan 8.240 nan 0.000 0.512 158 R N 0.541 121.038 120.500 -0.005 0.000 2.484 158 R HA 0.593 4.953 4.340 0.033 0.000 0.293 158 R C 0.461 176.766 176.300 0.008 0.000 1.023 158 R CA -0.118 55.981 56.100 -0.002 0.000 1.037 158 R CB -0.824 29.475 30.300 -0.002 0.000 0.951 158 R HN 0.949 nan 8.270 nan 0.000 0.418 168 S N 0.203 115.901 115.700 -0.004 0.000 3.455 168 S HA 0.471 4.960 4.470 0.033 0.000 0.288 168 S C 0.405 175.008 174.600 0.006 0.000 1.231 168 S CA 0.659 58.862 58.200 0.005 0.000 1.031 168 S CB -0.113 63.080 63.200 -0.012 0.000 1.570 168 S HN 1.302 nan 8.310 nan 0.000 0.519 169 S N 3.089 118.800 115.700 0.018 0.000 2.578 169 S HA 0.714 5.203 4.470 0.033 0.000 0.283 169 S C -0.569 174.035 174.600 0.006 0.000 1.195 169 S CA -0.531 57.674 58.200 0.007 0.000 1.050 169 S CB 0.915 64.120 63.200 0.009 0.000 1.012 169 S HN 0.670 nan 8.310 nan 0.000 0.511 170 V N 2.588 122.492 119.914 -0.016 0.000 2.808 170 V HA 0.843 4.983 4.120 0.033 0.000 0.308 170 V C 0.307 176.371 176.094 -0.050 0.000 1.099 170 V CA -0.337 61.944 62.300 -0.032 0.000 0.920 170 V CB 1.762 33.557 31.823 -0.047 0.000 1.014 170 V HN 1.104 nan 8.190 nan 0.000 0.425 171 G N 3.642 112.403 108.800 -0.064 0.000 2.742 171 G HA2 0.768 4.748 3.960 0.033 0.000 0.296 171 G HA3 0.768 4.748 3.960 0.033 0.000 0.296 171 G C -1.564 173.282 174.900 -0.090 0.000 1.436 171 G CA -0.824 44.231 45.100 -0.075 0.000 0.928 171 G HN 0.585 nan 8.290 nan 0.000 0.520 172 R N -0.379 120.075 120.500 -0.077 0.000 2.867 172 R HA 0.850 5.210 4.340 0.033 0.000 0.268 172 R C -1.100 175.168 176.300 -0.053 0.000 1.014 172 R CA -1.067 55.008 56.100 -0.041 0.000 0.946 172 R CB 2.635 32.945 30.300 0.016 0.000 1.208 172 R HN 0.875 nan 8.270 nan 0.000 0.477 173 A N 1.995 124.772 122.820 -0.071 0.000 2.402 173 A HA 0.597 4.937 4.320 0.033 0.000 0.291 173 A C -1.463 176.101 177.584 -0.033 0.000 1.051 173 A CA -0.596 51.396 52.037 -0.076 0.000 0.716 173 A CB 0.914 19.816 19.000 -0.163 0.000 1.223 173 A HN 0.386 nan 8.150 nan 0.000 0.425 174 L N 1.619 122.871 121.223 0.047 0.000 2.333 174 L HA 0.645 5.004 4.340 0.033 0.000 0.269 174 L C -0.207 176.769 176.870 0.177 0.000 1.010 174 L CA -0.473 54.410 54.840 0.073 0.000 0.818 174 L CB 1.269 43.326 42.059 -0.004 0.000 1.306 174 L HN 0.684 nan 8.230 nan 0.000 0.430 175 F N 0.317 120.279 119.950 0.020 0.000 2.443 175 F HA 0.115 4.661 4.527 0.032 0.000 0.353 175 F C 1.053 176.825 175.800 -0.045 0.000 1.101 175 F CA -0.026 57.900 58.000 -0.124 0.000 1.226 175 F CB 0.574 39.351 39.000 -0.372 0.000 1.140 175 F HN 0.478 nan 8.300 nan 0.000 0.557 176 Y N 4.314 124.145 120.300 -0.782 0.000 2.128 176 Y HA -0.029 4.540 4.550 0.032 0.000 0.284 176 Y C 1.235 176.889 175.900 -0.410 0.000 1.154 176 Y CA 1.560 59.332 58.100 -0.547 0.000 1.149 176 Y CB -0.566 37.560 38.460 -0.557 0.000 0.976 176 Y HN 0.575 nan 8.280 nan 0.000 0.505 177 A N 0.718 123.276 122.820 -0.436 0.000 2.340 177 A HA 0.400 4.740 4.320 0.033 0.000 0.268 177 A C -2.483 175.174 177.584 0.123 0.000 1.100 177 A CA -1.393 50.614 52.037 -0.050 0.000 0.803 177 A CB -0.288 18.816 19.000 0.174 0.000 1.043 177 A HN 0.163 nan 8.150 nan 0.000 0.488 178 P HA 0.329 nan 4.420 nan 0.000 0.275 178 P C -0.951 176.592 177.300 0.404 0.000 1.227 178 P CA -0.149 63.069 63.100 0.197 0.000 0.781 178 P CB 1.027 32.779 31.700 0.087 0.000 0.906 179 V N 3.193 123.325 119.914 0.365 0.000 2.370 179 V HA 0.160 4.300 4.120 0.033 0.000 0.283 179 V C 0.341 176.526 176.094 0.151 0.000 1.023 179 V CA -0.479 62.005 62.300 0.307 0.000 0.857 179 V CB 0.654 32.601 31.823 0.208 0.000 0.985 179 V HN 0.601 nan 8.190 nan 0.000 0.443 180 H N 4.635 123.533 119.070 -0.287 0.000 3.205 180 H HA 0.254 4.830 4.556 0.032 0.000 0.262 180 H C 1.100 176.188 175.328 -0.400 0.000 1.333 180 H CA -0.259 55.200 56.048 -0.982 0.000 1.499 180 H CB 0.560 29.640 29.762 -1.136 0.000 1.609 180 H HN 0.742 nan 8.280 nan 0.000 0.498 181 I N 5.602 126.066 120.570 -0.176 0.000 2.546 181 I HA -0.062 4.128 4.170 0.033 0.000 0.255 181 I C 0.008 176.184 176.117 0.099 0.000 1.163 181 I CA 0.445 61.759 61.300 0.024 0.000 1.457 181 I CB 0.115 38.181 38.000 0.110 0.000 1.092 181 I HN 0.578 nan 8.210 nan 0.000 0.434 182 W N 1.440 122.621 121.300 -0.198 0.000 3.066 182 W HA 0.520 5.198 4.660 0.032 0.000 0.330 182 W C -1.865 174.449 176.519 -0.342 0.000 1.253 182 W CA -0.782 56.449 57.345 -0.189 0.000 1.187 182 W CB 0.358 29.799 29.460 -0.032 0.000 1.434 182 W HN 0.007 nan 8.180 nan 0.000 0.572 183 E N -0.371 119.961 120.200 0.220 0.000 2.375 183 E HA 0.392 4.761 4.350 0.033 0.000 0.280 183 E C -0.586 176.219 176.600 0.342 0.000 0.972 183 E CA -0.819 55.632 56.400 0.085 0.000 0.782 183 E CB 1.880 31.416 29.700 -0.274 0.000 1.229 183 E HN 0.160 nan 8.360 nan 0.000 0.439 184 S N 0.607 116.515 115.700 0.347 0.000 2.447 184 S HA -0.142 4.348 4.470 0.033 0.000 0.233 184 S C 1.529 176.208 174.600 0.132 0.000 1.006 184 S CA 1.417 59.767 58.200 0.249 0.000 0.957 184 S CB -0.236 63.105 63.200 0.235 0.000 0.773 184 S HN 0.627 nan 8.310 nan 0.000 0.507 185 S N 0.772 116.534 115.700 0.102 0.000 2.575 185 S HA 0.530 5.019 4.470 0.033 0.000 0.215 185 S C 0.513 175.141 174.600 0.046 0.000 0.966 185 S CA -0.218 58.022 58.200 0.067 0.000 0.911 185 S CB -0.034 63.203 63.200 0.063 0.000 0.780 185 S HN 0.407 nan 8.310 nan 0.000 0.514 186 A N 0.840 123.689 122.820 0.048 0.000 2.354 186 A HA 0.653 4.993 4.320 0.033 0.000 0.269 186 A C 0.998 178.597 177.584 0.024 0.000 1.109 186 A CA -0.583 51.471 52.037 0.027 0.000 0.800 186 A CB 0.713 19.727 19.000 0.024 0.000 1.045 186 A HN 0.213 nan 8.150 nan 0.000 0.489 187 V N 1.982 121.901 119.914 0.009 0.000 2.825 187 V HA 0.092 4.231 4.120 0.033 0.000 0.246 187 V C 0.541 176.629 176.094 -0.011 0.000 1.068 187 V CA 1.504 63.803 62.300 -0.002 0.000 1.088 187 V CB 0.485 32.302 31.823 -0.010 0.000 0.733 187 V HN 0.755 nan 8.190 nan 0.000 0.468 188 V N -0.477 119.432 119.914 -0.008 0.000 2.891 188 V HA 0.852 4.992 4.120 0.033 0.000 0.304 188 V C -1.601 174.498 176.094 0.008 0.000 1.171 188 V CA 0.027 62.318 62.300 -0.015 0.000 0.943 188 V CB 1.834 33.633 31.823 -0.040 0.000 1.037 188 V HN 0.194 nan 8.190 nan 0.000 0.427 189 A N 4.657 127.501 122.820 0.039 0.000 2.359 189 A HA 0.999 5.339 4.320 0.033 0.000 0.303 189 A C -0.388 177.273 177.584 0.129 0.000 1.066 189 A CA 0.105 52.201 52.037 0.099 0.000 0.730 189 A CB 1.870 20.975 19.000 0.175 0.000 1.211 189 A HN 1.904 nan 8.150 nan 0.000 0.439 190 S N 0.789 116.561 115.700 0.120 0.000 2.618 190 S HA 0.936 5.425 4.470 0.033 0.000 0.277 190 S C -0.765 173.938 174.600 0.172 0.000 1.138 190 S CA -0.658 57.599 58.200 0.094 0.000 0.844 190 S CB 1.554 64.722 63.200 -0.052 0.000 1.127 190 S HN 1.846 nan 8.310 nan 0.000 0.474 191 F N -1.090 118.886 119.950 0.043 0.000 2.654 191 F HA 0.870 5.416 4.527 0.031 0.000 0.308 191 F C -1.107 174.614 175.800 -0.132 0.000 1.108 191 F CA -0.751 57.166 58.000 -0.139 0.000 0.957 191 F CB 1.384 40.355 39.000 -0.047 0.000 1.309 191 F HN 0.937 nan 8.300 nan 0.000 0.446 192 E N 2.227 122.392 120.200 -0.058 0.000 2.340 192 E HA 0.813 5.183 4.350 0.033 0.000 0.273 192 E C -2.113 174.471 176.600 -0.027 0.000 0.891 192 E CA -1.264 55.099 56.400 -0.062 0.000 0.757 192 E CB 2.359 31.989 29.700 -0.116 0.000 1.231 192 E HN 1.307 nan 8.360 nan 0.000 0.439 193 A N 2.340 125.190 122.820 0.049 0.000 2.488 193 A HA 0.654 4.994 4.320 0.033 0.000 0.298 193 A C -1.181 176.455 177.584 0.088 0.000 1.044 193 A CA -0.564 51.527 52.037 0.089 0.000 0.693 193 A CB 2.185 21.119 19.000 -0.110 0.000 1.272 193 A HN 0.469 nan 8.150 nan 0.000 0.402 194 T N 2.152 116.826 114.554 0.200 0.000 2.921 194 T HA 0.733 5.103 4.350 0.033 0.000 0.297 194 T C -0.969 173.957 174.700 0.377 0.000 1.013 194 T CA -0.202 61.951 62.100 0.089 0.000 0.990 194 T CB 0.773 69.637 68.868 -0.008 0.000 1.023 194 T HN 1.131 nan 8.240 nan 0.000 0.447 195 F N -0.377 119.645 119.950 0.120 0.000 2.631 195 F HA 0.818 5.363 4.527 0.030 0.000 0.308 195 F C -0.390 175.523 175.800 0.189 0.000 1.097 195 F CA -1.116 57.026 58.000 0.237 0.000 0.952 195 F CB 1.258 40.363 39.000 0.175 0.000 1.307 195 F HN 0.524 nan 8.300 nan 0.000 0.450 196 T N 0.811 115.599 114.554 0.389 0.000 2.829 196 T HA 0.811 5.181 4.350 0.033 0.000 0.280 196 T C -1.035 173.896 174.700 0.385 0.000 0.999 196 T CA -0.547 61.662 62.100 0.181 0.000 0.983 196 T CB 1.477 70.390 68.868 0.074 0.000 0.968 196 T HN 0.879 nan 8.240 nan 0.000 0.446 197 F N 0.956 121.000 119.950 0.157 0.000 2.603 197 F HA 0.852 5.407 4.527 0.047 0.000 0.317 197 F C -1.534 174.363 175.800 0.161 0.000 1.066 197 F CA -2.063 56.054 58.000 0.195 0.000 0.941 197 F CB 1.667 40.823 39.000 0.261 0.000 1.291 197 F HN 0.703 nan 8.300 nan 0.000 0.472 198 L N 3.210 124.596 121.223 0.271 0.000 2.439 198 L HA 0.612 4.972 4.340 0.033 0.000 0.270 198 L C -1.716 175.303 176.870 0.248 0.000 0.972 198 L CA -0.600 54.349 54.840 0.181 0.000 0.836 198 L CB 1.611 43.742 42.059 0.118 0.000 1.255 198 L HN 0.757 nan 8.230 nan 0.000 0.404 199 I N 5.300 126.034 120.570 0.274 0.000 2.359 199 I HA 0.347 4.537 4.170 0.033 0.000 0.284 199 I C -0.230 175.969 176.117 0.136 0.000 1.018 199 I CA -0.493 60.945 61.300 0.230 0.000 1.173 199 I CB 1.413 39.596 38.000 0.305 0.000 1.326 199 I HN 0.511 nan 8.210 nan 0.000 0.462 200 K N 3.645 124.104 120.400 0.098 0.000 2.095 200 K HA 0.711 5.050 4.320 0.033 0.000 0.252 200 K C -0.403 176.222 176.600 0.042 0.000 0.977 200 K CA -0.591 55.731 56.287 0.058 0.000 0.900 200 K CB 1.876 34.406 32.500 0.051 0.000 1.060 200 K HN 0.485 nan 8.250 nan 0.000 0.449 201 S N 1.421 117.130 115.700 0.016 0.000 2.605 201 S HA 0.147 4.637 4.470 0.033 0.000 0.324 201 S C -2.576 172.009 174.600 -0.025 0.000 0.978 201 S CA -0.934 57.267 58.200 0.001 0.000 0.864 201 S CB 0.970 64.160 63.200 -0.017 0.000 1.095 201 S HN 0.467 nan 8.310 nan 0.000 0.460 202 P HA 0.179 nan 4.420 nan 0.000 0.245 202 P C -0.393 176.873 177.300 -0.056 0.000 1.212 202 P CA 0.259 63.343 63.100 -0.026 0.000 0.774 202 P CB -0.102 31.593 31.700 -0.007 0.000 0.999 203 D N -0.382 119.964 120.400 -0.090 0.000 2.294 203 D HA 0.056 4.716 4.640 0.033 0.000 0.250 203 D C 1.257 177.402 176.300 -0.257 0.000 1.058 203 D CA -0.279 53.609 54.000 -0.186 0.000 0.950 203 D CB 1.859 42.511 40.800 -0.247 0.000 1.158 203 D HN -0.123 nan 8.370 nan 0.000 0.453 204 S N 0.534 116.031 115.700 -0.338 0.000 2.329 204 S HA -0.171 4.318 4.470 0.033 0.000 0.215 204 S C 0.852 175.283 174.600 -0.282 0.000 1.031 204 S CA 0.983 59.021 58.200 -0.269 0.000 0.985 204 S CB -0.235 62.851 63.200 -0.189 0.000 0.917 204 S HN 0.622 nan 8.310 nan 0.000 0.441 205 H N 0.734 119.635 119.070 -0.282 0.000 2.375 205 H HA 0.572 5.148 4.556 0.033 0.000 0.230 205 H C -2.756 172.245 175.328 -0.545 0.000 1.511 205 H CA -2.645 53.224 56.048 -0.300 0.000 1.215 205 H CB -0.703 28.950 29.762 -0.183 0.000 1.580 205 H HN 0.241 nan 8.280 nan 0.000 0.537 206 P HA 0.103 nan 4.420 nan 0.000 0.266 206 P C -0.225 176.962 177.300 -0.189 0.000 1.195 206 P CA 0.004 62.763 63.100 -0.569 0.000 0.768 206 P CB 1.001 32.552 31.700 -0.249 0.000 0.838 207 A N 2.545 125.436 122.820 0.118 0.000 2.252 207 A HA 0.500 4.840 4.320 0.033 0.000 0.309 207 A C -0.265 177.197 177.584 -0.203 0.000 1.285 207 A CA -0.184 51.873 52.037 0.033 0.000 0.900 207 A CB -0.126 19.126 19.000 0.419 0.000 1.157 207 A HN 0.597 nan 8.150 nan 0.000 0.536 208 D N 0.702 120.798 120.400 -0.507 0.000 2.596 208 D HA 0.686 5.345 4.640 0.033 0.000 0.234 208 D C -0.276 175.798 176.300 -0.377 0.000 1.181 208 D CA 0.098 53.908 54.000 -0.317 0.000 0.856 208 D CB 1.953 42.734 40.800 -0.032 0.000 1.498 208 D HN 0.742 nan 8.370 nan 0.000 0.446 209 G N 0.943 109.707 108.800 -0.060 0.000 2.731 209 G HA2 0.618 4.598 3.960 0.033 0.000 0.298 209 G HA3 0.618 4.598 3.960 0.033 0.000 0.298 209 G C -1.661 173.248 174.900 0.016 0.000 1.424 209 G CA -0.509 44.627 45.100 0.059 0.000 1.029 209 G HN 0.575 nan 8.290 nan 0.000 0.518 210 I N 0.799 121.332 120.570 -0.062 0.000 2.752 210 I HA 0.812 5.002 4.170 0.033 0.000 0.295 210 I C -0.789 175.246 176.117 -0.137 0.000 1.219 210 I CA -0.797 60.425 61.300 -0.131 0.000 1.030 210 I CB 2.148 40.021 38.000 -0.211 0.000 1.259 210 I HN 0.955 nan 8.210 nan 0.000 0.423 211 A N 5.301 128.036 122.820 -0.141 0.000 2.610 211 A HA 0.697 5.037 4.320 0.033 0.000 0.291 211 A C -2.165 175.369 177.584 -0.085 0.000 1.086 211 A CA -0.450 51.558 52.037 -0.049 0.000 0.677 211 A CB 1.327 20.329 19.000 0.004 0.000 1.278 211 A HN 0.673 nan 8.150 nan 0.000 0.414 212 F N 1.723 121.633 119.950 -0.067 0.000 2.469 212 F HA 0.823 5.370 4.527 0.033 0.000 0.332 212 F C -0.909 174.943 175.800 0.087 0.000 1.103 212 F CA -1.254 56.680 58.000 -0.111 0.000 0.979 212 F CB 1.173 40.229 39.000 0.093 0.000 1.137 212 F HN 0.702 nan 8.300 nan 0.000 0.463 213 F N 4.866 124.209 119.950 -1.012 0.000 2.662 213 F HA 0.812 5.359 4.527 0.032 0.000 0.312 213 F C -2.064 173.275 175.800 -0.767 0.000 1.113 213 F CA -1.673 55.916 58.000 -0.685 0.000 0.951 213 F CB 1.225 39.985 39.000 -0.399 0.000 1.344 213 F HN 0.310 nan 8.300 nan 0.000 0.462 214 I N 2.334 122.740 120.570 -0.274 0.000 2.498 214 I HA 0.671 4.861 4.170 0.033 0.000 0.290 214 I C -0.748 175.392 176.117 0.038 0.000 1.032 214 I CA -0.536 60.624 61.300 -0.234 0.000 1.073 214 I CB 2.249 40.151 38.000 -0.164 0.000 1.251 214 I HN 0.944 nan 8.210 nan 0.000 0.426 215 S N 3.811 119.540 115.700 0.047 0.000 2.688 215 S HA 0.468 4.958 4.470 0.033 0.000 0.275 215 S C -1.050 173.589 174.600 0.065 0.000 1.175 215 S CA -1.165 57.093 58.200 0.097 0.000 0.818 215 S CB 1.403 64.703 63.200 0.166 0.000 1.157 215 S HN 0.652 nan 8.310 nan 0.000 0.482 216 N N 0.380 119.116 118.700 0.060 0.000 2.381 216 N HA 0.102 4.861 4.740 0.033 0.000 0.241 216 N C 1.177 176.706 175.510 0.032 0.000 1.279 216 N CA -0.352 52.729 53.050 0.053 0.000 0.896 216 N CB 0.291 38.802 38.487 0.041 0.000 1.118 216 N HN 0.687 nan 8.380 nan 0.000 0.438 217 I N 0.032 120.615 120.570 0.022 0.000 2.118 217 I HA -0.310 3.880 4.170 0.033 0.000 0.241 217 I C 1.428 177.520 176.117 -0.043 0.000 1.070 217 I CA 1.778 63.068 61.300 -0.017 0.000 1.327 217 I CB -0.455 37.518 38.000 -0.045 0.000 1.034 217 I HN 0.640 nan 8.210 nan 0.000 0.405 218 D N 0.696 121.072 120.400 -0.040 0.000 2.400 218 D HA -0.029 4.630 4.640 0.033 0.000 0.243 218 D C 0.651 176.929 176.300 -0.036 0.000 1.184 218 D CA 0.048 54.019 54.000 -0.049 0.000 0.853 218 D CB -0.152 40.619 40.800 -0.048 0.000 0.944 218 D HN 0.086 nan 8.370 nan 0.000 0.501 219 S N 0.366 116.054 115.700 -0.020 0.000 2.562 219 S HA 0.310 4.799 4.470 0.033 0.000 0.281 219 S C 0.068 174.645 174.600 -0.039 0.000 1.333 219 S CA -0.316 57.870 58.200 -0.024 0.000 1.052 219 S CB 0.469 63.676 63.200 0.013 0.000 0.884 219 S HN 0.470 nan 8.310 nan 0.000 0.506 220 S N 3.834 119.490 115.700 -0.072 0.000 2.607 220 S HA 0.523 5.012 4.470 0.033 0.000 0.273 220 S C -0.576 173.949 174.600 -0.124 0.000 1.148 220 S CA -1.056 57.096 58.200 -0.081 0.000 0.833 220 S CB 0.435 63.598 63.200 -0.062 0.000 1.130 220 S HN 0.693 nan 8.310 nan 0.000 0.470 221 I N 2.240 122.736 120.570 -0.124 0.000 2.671 221 I HA 0.137 4.327 4.170 0.033 0.000 0.285 221 I C -2.140 173.907 176.117 -0.118 0.000 1.148 221 I CA -1.100 60.112 61.300 -0.146 0.000 1.386 221 I CB -0.407 37.522 38.000 -0.119 0.000 1.406 221 I HN 0.429 nan 8.210 nan 0.000 0.540 222 P HA 0.016 nan 4.420 nan 0.000 0.267 222 P C -0.422 176.835 177.300 -0.071 0.000 1.200 222 P CA -0.024 63.021 63.100 -0.091 0.000 0.772 222 P CB 0.442 32.088 31.700 -0.091 0.000 0.855 223 S N 1.889 117.558 115.700 -0.052 0.000 2.544 223 S HA 0.273 4.763 4.470 0.033 0.000 0.290 223 S C 1.479 176.054 174.600 -0.042 0.000 1.276 223 S CA 0.834 59.008 58.200 -0.044 0.000 1.075 223 S CB -0.611 62.568 63.200 -0.034 0.000 0.849 223 S HN 0.924 nan 8.310 nan 0.000 0.494 224 G N 2.813 111.586 108.800 -0.044 0.000 2.258 224 G HA2 -0.313 3.667 3.960 0.033 0.000 0.274 224 G HA3 -0.313 3.667 3.960 0.033 0.000 0.274 224 G C 0.375 175.246 174.900 -0.049 0.000 1.021 224 G CA 0.377 45.451 45.100 -0.044 0.000 0.798 224 G HN 1.179 nan 8.290 nan 0.000 0.507 225 S N 0.094 115.760 115.700 -0.057 0.000 3.697 225 S HA 0.495 4.984 4.470 0.033 0.000 0.207 225 S C 0.931 175.489 174.600 -0.070 0.000 1.459 225 S CA 0.561 58.725 58.200 -0.060 0.000 1.122 225 S CB -0.022 63.128 63.200 -0.083 0.000 1.311 225 S HN 1.235 nan 8.310 nan 0.000 0.487 226 T N -1.920 112.592 114.554 -0.070 0.000 2.852 226 T HA 0.762 5.131 4.350 0.033 0.000 0.281 226 T C 1.353 175.976 174.700 -0.129 0.000 0.993 226 T CA -0.065 61.991 62.100 -0.073 0.000 0.933 226 T CB 0.318 69.151 68.868 -0.058 0.000 1.187 226 T HN 1.133 nan 8.240 nan 0.000 0.559 227 G N 0.790 109.502 108.800 -0.147 0.000 2.685 227 G HA2 -0.343 3.637 3.960 0.033 0.000 0.329 227 G HA3 -0.343 3.637 3.960 0.033 0.000 0.329 227 G C 1.290 175.727 174.900 -0.771 0.000 1.271 227 G CA 2.215 47.045 45.100 -0.450 0.000 1.003 227 G HN 1.432 nan 8.290 nan 0.000 0.549 228 R N -0.174 119.793 120.500 -0.887 0.000 2.285 228 R HA 0.467 4.826 4.340 0.033 0.000 0.213 228 R C 2.588 178.826 176.300 -0.104 0.000 1.068 228 R CA 2.047 57.847 56.100 -0.499 0.000 1.004 228 R CB -0.865 29.252 30.300 -0.306 0.000 0.873 228 R HN 0.758 nan 8.270 nan 0.000 0.467 229 L N 0.245 121.416 121.223 -0.088 0.000 2.599 229 L HA 0.192 4.552 4.340 0.033 0.000 0.230 229 L C 0.682 177.590 176.870 0.063 0.000 1.141 229 L CA 0.257 55.130 54.840 0.055 0.000 0.877 229 L CB -0.351 41.716 42.059 0.013 0.000 1.009 229 L HN 0.327 nan 8.230 nan 0.000 0.447 230 L N 0.018 121.255 121.223 0.024 0.000 4.491 230 L HA -0.344 4.015 4.340 0.033 0.000 0.433 230 L C 1.305 178.093 176.870 -0.137 0.000 1.135 230 L CA 0.487 55.323 54.840 -0.007 0.000 0.971 230 L CB -2.455 39.613 42.059 0.015 0.000 1.949 230 L HN 0.570 nan 8.230 nan 0.000 0.953 231 G N -0.913 107.799 108.800 -0.146 0.000 2.168 231 G HA2 -0.332 3.647 3.960 0.033 0.000 0.263 231 G HA3 -0.332 3.647 3.960 0.033 0.000 0.263 231 G C 0.596 175.276 174.900 -0.366 0.000 0.977 231 G CA 0.606 45.581 45.100 -0.208 0.000 0.659 231 G HN 0.435 nan 8.290 nan 0.000 0.533 232 L N -2.074 118.858 121.223 -0.486 0.000 2.609 232 L HA 0.490 4.849 4.340 0.033 0.000 0.230 232 L C 0.516 176.882 176.870 -0.840 0.000 1.064 232 L CA -0.035 54.301 54.840 -0.840 0.000 0.873 232 L CB 0.207 41.540 42.059 -1.210 0.000 1.139 232 L HN 0.094 nan 8.230 nan 0.000 0.490 233 F N 1.254 121.110 119.950 -0.156 0.000 2.469 233 F HA 0.507 5.054 4.527 0.032 0.000 0.332 233 F C -2.017 173.725 175.800 -0.096 0.000 1.103 233 F CA -2.964 54.969 58.000 -0.112 0.000 0.979 233 F CB 0.679 39.626 39.000 -0.088 0.000 1.137 233 F HN -0.280 nan 8.300 nan 0.000 0.463 234 P HA 0.000 nan 4.420 nan 0.000 0.216 234 P CA 0.000 63.119 63.100 0.032 0.000 0.800 234 P CB 0.000 31.713 31.700 0.022 0.000 0.726