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 2vp6_1_H DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.715 174.700 0.025 0.000 1.109 12 T CA 0.000 62.105 62.100 0.009 0.000 1.349 12 T CB 0.000 68.872 68.868 0.007 0.000 0.612 13 K N 1.712 122.121 120.400 0.015 0.000 2.527 13 K HA 0.245 4.565 4.320 -0.000 0.000 0.278 13 K C -0.400 176.258 176.600 0.096 0.000 0.981 13 K CA -0.260 56.056 56.287 0.048 0.000 1.009 13 K CB 0.204 32.732 32.500 0.047 0.000 0.895 13 K HN 0.372 nan 8.250 nan 0.000 0.493 14 Y N 1.563 121.873 120.300 0.018 0.000 2.610 14 Y HA 0.040 4.590 4.550 -0.000 0.000 0.332 14 Y C 0.797 176.740 175.900 0.071 0.000 1.201 14 Y CA 0.775 58.897 58.100 0.036 0.000 1.465 14 Y CB 0.243 38.725 38.460 0.037 0.000 1.283 14 Y HN 0.843 nan 8.280 nan 0.000 0.563 15 A N 3.482 125.935 122.820 -0.612 0.000 2.847 15 A HA -0.326 3.994 4.320 -0.000 0.000 0.263 15 A C 0.490 178.004 177.584 -0.117 0.000 1.391 15 A CA 1.054 52.806 52.037 -0.474 0.000 0.866 15 A CB -2.519 16.130 19.000 -0.585 0.000 1.057 15 A HN 0.850 nan 8.150 nan 0.000 0.673 16 E N -0.536 119.579 120.200 -0.141 0.000 2.360 16 E HA 0.416 4.766 4.350 -0.000 0.000 0.269 16 E C 1.428 177.881 176.600 -0.244 0.000 1.022 16 E CA 0.960 57.168 56.400 -0.320 0.000 0.887 16 E CB 0.152 29.698 29.700 -0.257 0.000 0.990 16 E HN 1.784 nan 8.360 nan 0.000 0.426 17 G N 3.269 111.883 108.800 -0.309 0.000 2.212 17 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 17 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 17 G C 0.718 175.584 174.900 -0.055 0.000 1.002 17 G CA 1.038 46.056 45.100 -0.137 0.000 0.729 17 G HN 0.746 nan 8.290 nan 0.000 0.517 18 T N -3.600 110.932 114.554 -0.036 0.000 3.092 18 T HA 0.502 4.852 4.350 -0.000 0.000 0.258 18 T C 0.494 175.207 174.700 0.022 0.000 1.031 18 T CA 0.241 62.332 62.100 -0.016 0.000 0.925 18 T CB 0.618 69.454 68.868 -0.053 0.000 1.036 18 T HN 0.275 nan 8.240 nan 0.000 0.544 19 Q N 2.377 122.214 119.800 0.063 0.000 2.353 19 Q HA 0.512 4.852 4.340 -0.000 0.000 0.268 19 Q C -2.598 173.458 176.000 0.093 0.000 1.045 19 Q CA -1.937 53.917 55.803 0.085 0.000 0.811 19 Q CB 2.560 31.371 28.738 0.122 0.000 1.305 19 Q HN 0.281 nan 8.270 nan 0.000 0.447 20 P HA 0.252 nan 4.420 nan 0.000 0.293 20 P C -0.362 177.033 177.300 0.158 0.000 1.304 20 P CA -0.656 62.518 63.100 0.123 0.000 0.767 20 P CB 0.557 32.326 31.700 0.114 0.000 1.247 21 F N 0.527 120.504 119.950 0.045 0.000 2.612 21 F HA 0.049 4.576 4.527 -0.000 0.000 0.389 21 F C 0.137 175.966 175.800 0.047 0.000 1.055 21 F CA 1.290 59.317 58.000 0.046 0.000 1.232 21 F CB -0.032 38.989 39.000 0.036 0.000 1.044 21 F HN 0.064 nan 8.300 nan 0.000 0.560 22 T N 6.224 120.611 114.554 -0.279 0.000 2.812 22 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 22 T C -0.850 173.737 174.700 -0.189 0.000 0.990 22 T CA -0.595 61.428 62.100 -0.127 0.000 0.960 22 T CB 1.447 70.284 68.868 -0.051 0.000 0.948 22 T HN 0.305 nan 8.240 nan 0.000 0.438 23 V N 5.074 124.969 119.914 -0.032 0.000 2.417 23 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 23 V C -0.351 175.759 176.094 0.027 0.000 1.024 23 V CA -0.813 61.488 62.300 0.001 0.000 0.861 23 V CB 1.407 33.273 31.823 0.070 0.000 0.985 23 V HN 0.710 nan 8.190 nan 0.000 0.436 24 L N 5.718 126.975 121.223 0.057 0.000 2.287 24 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 24 L C -0.561 176.368 176.870 0.098 0.000 1.022 24 L CA -0.653 54.252 54.840 0.109 0.000 0.814 24 L CB 1.471 43.652 42.059 0.203 0.000 1.217 24 L HN 0.385 nan 8.230 nan 0.000 0.420 25 I N 3.510 124.140 120.570 0.100 0.000 2.308 25 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 25 I C 0.441 176.653 176.117 0.157 0.000 1.078 25 I CA -0.103 61.259 61.300 0.104 0.000 1.292 25 I CB 0.370 38.436 38.000 0.111 0.000 1.423 25 I HN 0.572 nan 8.210 nan 0.000 0.493 26 E N 3.934 124.230 120.200 0.161 0.000 2.232 26 E HA 0.865 5.215 4.350 -0.000 0.000 0.264 26 E C 0.162 176.919 176.600 0.263 0.000 0.973 26 E CA -0.634 55.913 56.400 0.244 0.000 0.849 26 E CB 2.600 32.395 29.700 0.157 0.000 1.198 26 E HN 0.761 nan 8.360 nan 0.000 0.407 27 G N 1.254 110.211 108.800 0.262 0.000 2.368 27 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.303 27 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.303 27 G C -0.730 174.112 174.900 -0.097 0.000 1.590 27 G CA -0.971 44.197 45.100 0.113 0.000 0.938 27 G HN 0.338 nan 8.290 nan 0.000 0.675 28 N N -0.533 118.034 118.700 -0.221 0.000 2.297 28 N HA 0.168 4.908 4.740 -0.000 0.000 0.232 28 N C 1.021 176.620 175.510 0.149 0.000 1.311 28 N CA -0.244 52.755 53.050 -0.085 0.000 0.897 28 N CB 0.243 38.732 38.487 0.003 0.000 1.137 28 N HN 0.486 nan 8.380 nan 0.000 0.449 29 I N 0.646 121.375 120.570 0.264 0.000 2.683 29 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 29 I C 1.570 177.789 176.117 0.170 0.000 1.175 29 I CA 0.616 62.079 61.300 0.272 0.000 1.429 29 I CB -0.081 38.124 38.000 0.343 0.000 1.371 29 I HN 0.764 nan 8.210 nan 0.000 0.569 30 G N 4.072 112.949 108.800 0.130 0.000 2.147 30 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 30 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 30 G C 0.659 175.600 174.900 0.069 0.000 1.005 30 G CA 0.437 45.586 45.100 0.082 0.000 0.713 30 G HN 0.811 nan 8.290 nan 0.000 0.515 31 S N -0.492 115.253 115.700 0.075 0.000 2.634 31 S HA 0.449 4.919 4.470 -0.000 0.000 0.221 31 S C 1.807 176.433 174.600 0.043 0.000 0.952 31 S CA 0.847 59.075 58.200 0.047 0.000 0.930 31 S CB 0.372 63.596 63.200 0.040 0.000 0.780 31 S HN 2.256 nan 8.310 nan 0.000 0.498 32 G N 1.687 110.522 108.800 0.059 0.000 2.272 32 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.280 32 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.280 32 G C 0.581 175.539 174.900 0.097 0.000 1.067 32 G CA 0.510 45.649 45.100 0.065 0.000 0.902 32 G HN 0.532 nan 8.290 nan 0.000 0.500 33 K N -1.015 119.448 120.400 0.104 0.000 2.103 33 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 33 K C 2.710 179.397 176.600 0.144 0.000 1.052 33 K CA 1.620 57.991 56.287 0.141 0.000 0.945 33 K CB -0.149 32.431 32.500 0.134 0.000 0.722 33 K HN 0.373 nan 8.250 nan 0.000 0.443 34 T N 0.617 115.225 114.554 0.090 0.000 2.708 34 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 34 T C 1.877 176.594 174.700 0.028 0.000 1.037 34 T CA 1.801 63.934 62.100 0.054 0.000 1.146 34 T CB -0.336 68.550 68.868 0.031 0.000 0.865 34 T HN 0.258 nan 8.240 nan 0.000 0.435 35 T N 0.891 115.453 114.554 0.014 0.000 2.652 35 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 35 T C 1.621 176.223 174.700 -0.163 0.000 1.039 35 T CA 1.555 63.616 62.100 -0.066 0.000 1.153 35 T CB -0.618 68.231 68.868 -0.033 0.000 0.863 35 T HN 0.464 nan 8.240 nan 0.000 0.428 36 Y N 1.170 121.397 120.300 -0.122 0.000 2.241 36 Y HA -0.086 4.464 4.550 -0.000 0.000 0.286 36 Y C 1.982 177.936 175.900 0.090 0.000 1.166 36 Y CA 1.143 59.211 58.100 -0.053 0.000 1.203 36 Y CB -0.341 38.167 38.460 0.081 0.000 0.977 36 Y HN 0.162 nan 8.280 nan 0.000 0.529 37 L N -0.251 121.049 121.223 0.129 0.000 2.270 37 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 37 L C 1.875 178.824 176.870 0.131 0.000 1.104 37 L CA 0.491 55.437 54.840 0.177 0.000 0.804 37 L CB -0.415 41.718 42.059 0.123 0.000 0.937 37 L HN 0.199 nan 8.230 nan 0.000 0.450 38 N N -0.486 118.208 118.700 -0.010 0.000 2.272 38 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 38 N C 1.595 177.109 175.510 0.007 0.000 1.014 38 N CA 1.060 54.096 53.050 -0.024 0.000 0.870 38 N CB -0.299 38.146 38.487 -0.070 0.000 0.975 38 N HN 0.364 nan 8.380 nan 0.000 0.433 39 H N -1.050 117.960 119.070 -0.100 0.000 2.521 39 H HA 0.013 4.569 4.556 -0.000 0.000 0.286 39 H C 1.105 176.187 175.328 -0.409 0.000 1.034 39 H CA 0.474 56.350 56.048 -0.288 0.000 1.278 39 H CB -0.296 29.207 29.762 -0.432 0.000 1.386 39 H HN 0.288 nan 8.280 nan 0.000 0.567 40 F N -0.192 119.737 119.950 -0.036 0.000 2.746 40 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 40 F C 2.217 177.966 175.800 -0.085 0.000 1.113 40 F CA 0.013 58.020 58.000 0.011 0.000 1.367 40 F CB 0.344 39.396 39.000 0.088 0.000 1.111 40 F HN 0.026 nan 8.300 nan 0.000 0.590 41 E N 2.155 122.378 120.200 0.038 0.000 2.095 41 E HA -0.300 4.050 4.350 -0.000 0.000 0.212 41 E C 2.052 178.588 176.600 -0.107 0.000 1.044 41 E CA 2.369 58.756 56.400 -0.022 0.000 0.857 41 E CB -0.248 29.428 29.700 -0.040 0.000 0.764 41 E HN 0.389 nan 8.360 nan 0.000 0.462 42 K N -0.555 119.665 120.400 -0.300 0.000 2.585 42 K HA -0.177 4.143 4.320 -0.000 0.000 0.194 42 K C 0.811 177.266 176.600 -0.241 0.000 1.037 42 K CA 1.385 57.475 56.287 -0.327 0.000 0.964 42 K CB -0.279 31.967 32.500 -0.424 0.000 0.787 42 K HN 0.426 nan 8.250 nan 0.000 0.488 43 Y N 0.718 121.049 120.300 0.052 0.000 2.507 43 Y HA 0.233 4.783 4.550 -0.000 0.000 0.254 43 Y C 1.564 177.503 175.900 0.065 0.000 1.171 43 Y CA -0.892 57.245 58.100 0.062 0.000 1.238 43 Y CB 0.526 39.044 38.460 0.097 0.000 1.148 43 Y HN -0.108 nan 8.280 nan 0.000 0.525 44 K N 0.876 121.368 120.400 0.152 0.000 2.163 44 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 44 K C 1.042 177.699 176.600 0.096 0.000 1.048 44 K CA 1.327 57.676 56.287 0.104 0.000 0.928 44 K CB -0.211 32.323 32.500 0.056 0.000 0.716 44 K HN 0.515 nan 8.250 nan 0.000 0.459 45 N N 0.913 119.673 118.700 0.099 0.000 2.309 45 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 45 N C 0.756 176.311 175.510 0.075 0.000 1.018 45 N CA 1.096 54.191 53.050 0.076 0.000 0.876 45 N CB 0.039 38.567 38.487 0.069 0.000 0.972 45 N HN 0.323 nan 8.380 nan 0.000 0.434 46 D N -0.424 120.035 120.400 0.097 0.000 2.474 46 D HA 0.246 4.886 4.640 -0.000 0.000 0.213 46 D C 0.194 176.542 176.300 0.080 0.000 1.120 46 D CA 0.019 54.062 54.000 0.072 0.000 0.836 46 D CB 1.594 42.423 40.800 0.049 0.000 1.019 46 D HN 0.153 nan 8.370 nan 0.000 0.507 47 I N 1.040 121.677 120.570 0.112 0.000 2.466 47 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 47 I C -0.410 175.762 176.117 0.092 0.000 1.026 47 I CA -0.792 60.578 61.300 0.117 0.000 1.078 47 I CB 2.923 41.036 38.000 0.188 0.000 1.249 47 I HN -0.092 nan 8.210 nan 0.000 0.429 48 C N 8.108 127.449 119.300 0.068 0.000 2.442 48 C HA 0.373 4.833 4.460 -0.000 0.000 0.362 48 C C -0.172 174.837 174.990 0.031 0.000 1.242 48 C CA -0.397 58.648 59.018 0.046 0.000 1.741 48 C CB -0.685 27.077 27.740 0.037 0.000 2.378 48 C HN 0.595 nan 8.230 nan 0.000 0.549 49 L N 8.439 129.678 121.223 0.027 0.000 2.337 49 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 49 L C -0.847 176.017 176.870 -0.010 0.000 1.018 49 L CA -0.075 54.772 54.840 0.012 0.000 0.876 49 L CB 0.895 42.983 42.059 0.047 0.000 1.236 49 L HN 0.723 nan 8.230 nan 0.000 0.436 50 L N 4.361 125.565 121.223 -0.032 0.000 2.276 50 L HA 0.330 4.670 4.340 -0.000 0.000 0.286 50 L C 0.889 177.722 176.870 -0.061 0.000 1.024 50 L CA -0.387 54.422 54.840 -0.052 0.000 0.826 50 L CB 1.822 43.839 42.059 -0.069 0.000 1.211 50 L HN 0.565 nan 8.230 nan 0.000 0.422 51 T N -0.793 113.722 114.554 -0.065 0.000 2.828 51 T HA 0.162 4.512 4.350 -0.000 0.000 0.290 51 T C 0.250 174.877 174.700 -0.121 0.000 1.019 51 T CA -0.750 61.308 62.100 -0.070 0.000 1.031 51 T CB 1.128 69.958 68.868 -0.063 0.000 1.001 51 T HN 0.521 nan 8.240 nan 0.000 0.531 52 E N 1.949 122.075 120.200 -0.124 0.000 2.480 52 E HA 0.061 4.411 4.350 -0.000 0.000 0.258 52 E C -1.861 174.474 176.600 -0.441 0.000 0.984 52 E CA -1.511 54.755 56.400 -0.223 0.000 0.930 52 E CB 0.363 29.970 29.700 -0.156 0.000 0.936 52 E HN 0.440 nan 8.360 nan 0.000 0.466 53 P HA -0.028 nan 4.420 nan 0.000 0.261 53 P C 0.624 177.189 177.300 -1.225 0.000 1.650 53 P CA 0.082 62.753 63.100 -0.715 0.000 0.846 53 P CB 0.003 31.390 31.700 -0.521 0.000 1.758 54 V N -0.601 118.674 119.914 -1.065 0.000 2.317 54 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 54 V C 2.374 178.257 176.094 -0.351 0.000 1.065 54 V CA 1.812 63.670 62.300 -0.738 0.000 1.049 54 V CB -0.874 30.776 31.823 -0.288 0.000 0.651 54 V HN 0.238 nan 8.190 nan 0.000 0.450 55 E N 0.627 120.662 120.200 -0.275 0.000 2.058 55 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 55 E C 2.233 178.803 176.600 -0.050 0.000 0.997 55 E CA 1.412 57.741 56.400 -0.119 0.000 0.801 55 E CB -0.394 29.244 29.700 -0.103 0.000 0.746 55 E HN 0.639 nan 8.360 nan 0.000 0.450 56 K N -0.272 120.071 120.400 -0.096 0.000 2.044 56 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 56 K C 2.041 178.863 176.600 0.370 0.000 1.049 56 K CA 1.455 57.803 56.287 0.102 0.000 0.927 56 K CB -0.252 32.286 32.500 0.063 0.000 0.713 56 K HN 0.234 nan 8.250 nan 0.000 0.443 57 W N 1.045 122.480 121.300 0.224 0.000 2.519 57 W HA 0.013 4.673 4.660 -0.000 0.000 0.266 57 W C 1.683 178.322 176.519 0.200 0.000 1.253 57 W CA 0.252 57.783 57.345 0.310 0.000 1.274 57 W CB -0.572 29.089 29.460 0.334 0.000 1.114 57 W HN 0.091 nan 8.180 nan 0.000 0.596 58 R N -0.125 120.554 120.500 0.298 0.000 2.246 58 R HA -0.029 4.311 4.340 -0.000 0.000 0.199 58 R C 0.004 176.358 176.300 0.090 0.000 0.984 58 R CA 0.531 56.728 56.100 0.161 0.000 1.015 58 R CB -0.153 30.204 30.300 0.094 0.000 0.930 58 R HN -0.007 nan 8.270 nan 0.000 0.475 59 N N -0.026 118.734 118.700 0.100 0.000 2.685 59 N HA 0.055 4.795 4.740 -0.000 0.000 0.252 59 N C -1.723 173.814 175.510 0.045 0.000 1.261 59 N CA -0.196 52.882 53.050 0.046 0.000 0.768 59 N CB 1.366 39.870 38.487 0.030 0.000 1.304 59 N HN -0.259 nan 8.380 nan 0.000 0.536 60 V N 2.859 122.767 119.914 -0.010 0.000 2.270 60 V HA 0.337 4.457 4.120 -0.000 0.000 0.263 60 V C 0.098 176.149 176.094 -0.072 0.000 1.066 60 V CA -0.880 61.366 62.300 -0.090 0.000 0.857 60 V CB 0.146 31.787 31.823 -0.303 0.000 1.099 60 V HN 0.698 nan 8.190 nan 0.000 0.476 61 N N 4.254 122.934 118.700 -0.033 0.000 2.699 61 N HA -0.235 4.505 4.740 -0.000 0.000 0.256 61 N C 1.284 176.778 175.510 -0.026 0.000 0.993 61 N CA 1.611 54.647 53.050 -0.023 0.000 0.759 61 N CB -1.132 37.340 38.487 -0.025 0.000 0.906 61 N HN 1.321 nan 8.380 nan 0.000 0.541 62 G N -3.544 105.242 108.800 -0.024 0.000 2.258 62 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.233 62 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.233 62 G C -0.001 174.873 174.900 -0.043 0.000 1.006 62 G CA 0.072 45.156 45.100 -0.027 0.000 0.620 62 G HN 0.571 nan 8.290 nan 0.000 0.511 63 V N 1.792 121.670 119.914 -0.059 0.000 2.461 63 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 63 V C 0.485 176.524 176.094 -0.092 0.000 1.047 63 V CA -0.517 61.723 62.300 -0.099 0.000 0.955 63 V CB 1.569 33.322 31.823 -0.116 0.000 0.988 63 V HN 0.370 nan 8.190 nan 0.000 0.471 64 N N 4.527 123.158 118.700 -0.114 0.000 2.719 64 N HA 0.239 4.979 4.740 -0.000 0.000 0.243 64 N C 0.775 176.208 175.510 -0.128 0.000 1.104 64 N CA -0.026 52.981 53.050 -0.072 0.000 0.981 64 N CB 0.526 38.976 38.487 -0.063 0.000 1.290 64 N HN 0.713 nan 8.380 nan 0.000 0.513 65 L N 1.923 123.124 121.223 -0.037 0.000 2.083 65 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 65 L C 1.856 178.670 176.870 -0.092 0.000 1.083 65 L CA 0.723 55.552 54.840 -0.018 0.000 0.752 65 L CB -0.188 42.022 42.059 0.252 0.000 0.899 65 L HN 0.454 nan 8.230 nan 0.000 0.433 66 L N 0.071 121.295 121.223 0.002 0.000 2.027 66 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 66 L C 2.427 179.201 176.870 -0.161 0.000 1.074 66 L CA 1.801 56.519 54.840 -0.203 0.000 0.745 66 L CB -0.459 41.708 42.059 0.181 0.000 0.898 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 E N -0.673 119.481 120.200 -0.077 0.000 2.051 67 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 67 E C 2.267 178.775 176.600 -0.154 0.000 0.991 67 E CA 1.536 57.895 56.400 -0.070 0.000 0.799 67 E CB -0.207 29.444 29.700 -0.082 0.000 0.748 67 E HN 0.556 nan 8.360 nan 0.000 0.449 68 L N 0.550 121.585 121.223 -0.313 0.000 2.046 68 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 68 L C 2.813 179.508 176.870 -0.291 0.000 1.077 68 L CA 0.926 55.471 54.840 -0.491 0.000 0.747 68 L CB -0.453 40.921 42.059 -1.142 0.000 0.896 68 L HN 0.401 nan 8.230 nan 0.000 0.432 69 M N -0.681 118.741 119.600 -0.297 0.000 2.080 69 M HA -0.288 4.191 4.480 -0.000 0.000 0.260 69 M C 2.298 178.437 176.300 -0.270 0.000 1.068 69 M CA 2.135 57.264 55.300 -0.284 0.000 1.109 69 M CB -0.588 31.549 32.600 -0.771 0.000 1.342 69 M HN 0.168 nan 8.290 nan 0.000 0.405 70 Y N 0.001 120.163 120.300 -0.229 0.000 2.314 70 Y HA -0.189 4.361 4.550 -0.000 0.000 0.293 70 Y C 2.628 178.464 175.900 -0.107 0.000 1.129 70 Y CA 1.398 59.395 58.100 -0.171 0.000 1.201 70 Y CB -0.096 38.260 38.460 -0.173 0.000 0.999 70 Y HN 0.265 nan 8.280 nan 0.000 0.541 71 K N -0.509 119.921 120.400 0.050 0.000 2.116 71 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 71 K C -0.055 176.576 176.600 0.052 0.000 1.052 71 K CA 1.338 57.643 56.287 0.030 0.000 0.952 71 K CB 0.240 32.734 32.500 -0.010 0.000 0.729 71 K HN -0.007 nan 8.250 nan 0.000 0.446 72 D N -0.699 119.751 120.400 0.084 0.000 2.468 72 D HA 0.177 4.817 4.640 -0.000 0.000 0.272 72 D C -2.324 174.072 176.300 0.160 0.000 1.221 72 D CA -2.136 51.951 54.000 0.145 0.000 0.860 72 D CB 1.308 42.249 40.800 0.236 0.000 1.190 72 D HN -0.147 nan 8.370 nan 0.000 0.509 73 P HA -0.109 nan 4.420 nan 0.000 0.215 73 P C 1.208 178.549 177.300 0.069 0.000 1.153 73 P CA 1.031 64.164 63.100 0.055 0.000 0.853 73 P CB 0.402 32.117 31.700 0.025 0.000 0.788 74 K N -0.516 119.916 120.400 0.054 0.000 2.280 74 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 74 K C 2.070 178.660 176.600 -0.016 0.000 1.047 74 K CA 1.065 57.368 56.287 0.026 0.000 0.942 74 K CB -0.080 32.432 32.500 0.020 0.000 0.739 74 K HN 0.106 nan 8.250 nan 0.000 0.457 75 K N -1.037 119.347 120.400 -0.027 0.000 2.244 75 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 75 K C 0.882 177.242 176.600 -0.401 0.000 1.052 75 K CA 0.442 56.594 56.287 -0.224 0.000 0.980 75 K CB 0.293 32.648 32.500 -0.241 0.000 0.838 75 K HN 0.101 nan 8.250 nan 0.000 0.481 76 W N -0.115 121.180 121.300 -0.009 0.000 2.998 76 W HA 0.340 5.000 4.660 -0.000 0.000 0.336 76 W C 1.636 178.174 176.519 0.031 0.000 1.112 76 W CA -0.003 57.341 57.345 -0.002 0.000 1.682 76 W CB 0.473 29.915 29.460 -0.030 0.000 1.065 76 W HN 0.074 nan 8.180 nan 0.000 0.570 77 A N 0.807 123.737 122.820 0.184 0.000 1.883 77 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 77 A C 1.937 179.628 177.584 0.177 0.000 1.186 77 A CA 2.178 54.324 52.037 0.182 0.000 0.624 77 A CB -0.770 18.306 19.000 0.127 0.000 0.822 77 A HN 0.239 nan 8.150 nan 0.000 0.444 78 M N 0.886 120.544 119.600 0.096 0.000 2.082 78 M HA -0.096 4.384 4.480 -0.000 0.000 0.258 78 M C -0.809 175.512 176.300 0.035 0.000 1.071 78 M CA 2.630 57.958 55.300 0.046 0.000 1.103 78 M CB -1.280 31.322 32.600 0.003 0.000 1.307 78 M HN 0.246 nan 8.290 nan 0.000 0.409 79 P HA -0.158 nan 4.420 nan 0.000 0.216 79 P C 1.796 179.169 177.300 0.123 0.000 1.153 79 P CA 1.471 64.619 63.100 0.079 0.000 0.848 79 P CB -0.623 31.156 31.700 0.131 0.000 0.787 80 F N 1.609 121.597 119.950 0.062 0.000 2.069 80 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 80 F C 2.311 178.032 175.800 -0.132 0.000 1.113 80 F CA 1.816 59.803 58.000 -0.020 0.000 1.214 80 F CB -1.001 37.968 39.000 -0.051 0.000 0.978 80 F HN -0.207 nan 8.300 nan 0.000 0.474 81 Q N -0.028 119.610 119.800 -0.271 0.000 2.124 81 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 81 Q C 2.575 178.362 176.000 -0.355 0.000 0.977 81 Q CA 1.507 57.075 55.803 -0.392 0.000 0.850 81 Q CB -0.977 27.711 28.738 -0.084 0.000 0.901 81 Q HN 0.503 nan 8.270 nan 0.000 0.429 82 S N -0.188 115.362 115.700 -0.250 0.000 2.359 82 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 82 S C 1.831 176.263 174.600 -0.280 0.000 1.035 82 S CA 1.029 59.052 58.200 -0.295 0.000 1.018 82 S CB -0.259 62.804 63.200 -0.228 0.000 0.876 82 S HN 0.439 nan 8.310 nan 0.000 0.448 83 Y N 2.038 122.118 120.300 -0.367 0.000 2.181 83 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 83 Y C 2.278 177.933 175.900 -0.407 0.000 1.146 83 Y CA 1.189 59.090 58.100 -0.332 0.000 1.164 83 Y CB -0.837 37.475 38.460 -0.246 0.000 0.982 83 Y HN 0.097 nan 8.280 nan 0.000 0.515 84 V N -0.415 119.021 119.914 -0.797 0.000 2.231 84 V HA -0.426 3.694 4.120 -0.000 0.000 0.248 84 V C 2.313 178.165 176.094 -0.402 0.000 1.054 84 V CA 2.657 64.451 62.300 -0.845 0.000 1.015 84 V CB -1.326 29.800 31.823 -1.161 0.000 0.638 84 V HN 0.453 nan 8.190 nan 0.000 0.444 85 T N 0.439 114.791 114.554 -0.336 0.000 2.649 85 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 85 T C 1.827 176.394 174.700 -0.220 0.000 1.036 85 T CA 2.308 64.281 62.100 -0.212 0.000 1.157 85 T CB -0.465 68.217 68.868 -0.309 0.000 0.861 85 T HN 0.346 nan 8.240 nan 0.000 0.445 86 L N 1.512 122.552 121.223 -0.305 0.000 1.994 86 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 86 L C 2.756 179.492 176.870 -0.222 0.000 1.071 86 L CA 2.523 57.207 54.840 -0.260 0.000 0.745 86 L CB -1.404 40.501 42.059 -0.258 0.000 0.892 86 L HN 0.463 nan 8.230 nan 0.000 0.431 87 T N -3.360 111.004 114.554 -0.316 0.000 2.803 87 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 87 T C 1.899 176.542 174.700 -0.094 0.000 1.052 87 T CA 1.565 63.547 62.100 -0.197 0.000 1.136 87 T CB -0.479 68.316 68.868 -0.122 0.000 0.864 87 T HN 0.246 nan 8.240 nan 0.000 0.467 88 M N 0.938 120.498 119.600 -0.067 0.000 2.117 88 M HA 0.163 4.643 4.480 -0.000 0.000 0.262 88 M C 2.444 178.739 176.300 -0.009 0.000 1.065 88 M CA 1.077 56.346 55.300 -0.053 0.000 1.114 88 M CB -1.332 31.267 32.600 -0.002 0.000 1.361 88 M HN 0.309 nan 8.290 nan 0.000 0.408 89 L N -0.445 120.788 121.223 0.016 0.000 2.083 89 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 89 L C 2.528 179.436 176.870 0.064 0.000 1.083 89 L CA 1.334 56.213 54.840 0.065 0.000 0.752 89 L CB -0.531 41.544 42.059 0.027 0.000 0.899 89 L HN 0.405 nan 8.230 nan 0.000 0.433 90 Q N -0.871 118.933 119.800 0.007 0.000 2.124 90 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 90 Q C 2.379 178.378 176.000 -0.003 0.000 0.977 90 Q CA 1.843 57.654 55.803 0.013 0.000 0.850 90 Q CB 0.039 28.765 28.738 -0.021 0.000 0.901 90 Q HN 0.413 nan 8.270 nan 0.000 0.429 91 S N -0.431 115.234 115.700 -0.058 0.000 2.357 91 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 91 S C 1.561 176.111 174.600 -0.083 0.000 1.031 91 S CA 0.654 58.792 58.200 -0.103 0.000 0.982 91 S CB -0.233 62.852 63.200 -0.192 0.000 0.853 91 S HN 0.430 nan 8.310 nan 0.000 0.458 92 H N 1.338 120.386 119.070 -0.037 0.000 2.541 92 H HA -0.017 4.539 4.556 -0.000 0.000 0.289 92 H C 1.971 177.270 175.328 -0.048 0.000 1.054 92 H CA 1.673 57.689 56.048 -0.054 0.000 1.250 92 H CB -0.137 29.570 29.762 -0.091 0.000 1.369 92 H HN 0.596 nan 8.280 nan 0.000 0.578 93 T N -3.872 110.733 114.554 0.084 0.000 3.016 93 T HA 0.435 4.785 4.350 -0.000 0.000 0.271 93 T C 0.973 175.681 174.700 0.014 0.000 0.968 93 T CA 0.181 62.300 62.100 0.031 0.000 0.891 93 T CB 0.134 69.043 68.868 0.069 0.000 1.149 93 T HN 0.287 nan 8.240 nan 0.000 0.524 94 A N 4.021 126.858 122.820 0.029 0.000 2.587 94 A HA 0.468 4.788 4.320 -0.000 0.000 0.235 94 A C -2.020 175.572 177.584 0.012 0.000 1.044 94 A CA -0.596 51.455 52.037 0.023 0.000 0.754 94 A CB -0.298 18.708 19.000 0.009 0.000 0.968 94 A HN 0.407 nan 8.150 nan 0.000 0.509 95 P HA 0.520 nan 4.420 nan 0.000 0.279 95 P C -0.351 176.959 177.300 0.016 0.000 1.252 95 P CA -0.173 62.932 63.100 0.009 0.000 0.811 95 P CB 1.594 33.301 31.700 0.011 0.000 1.035 96 T N 0.375 114.940 114.554 0.018 0.000 2.957 96 T HA 0.227 4.577 4.350 -0.000 0.000 0.336 96 T C 0.773 175.489 174.700 0.027 0.000 1.462 96 T CA -0.538 61.577 62.100 0.024 0.000 1.073 96 T CB 0.610 69.495 68.868 0.028 0.000 1.319 96 T HN 0.177 nan 8.240 nan 0.000 0.485 97 N N 1.707 120.423 118.700 0.027 0.000 2.171 97 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 97 N C 0.447 175.977 175.510 0.033 0.000 1.021 97 N CA 0.867 53.933 53.050 0.027 0.000 0.854 97 N CB 0.002 38.504 38.487 0.025 0.000 0.994 97 N HN 0.504 nan 8.380 nan 0.000 0.426 98 K N 1.657 122.080 120.400 0.039 0.000 2.440 98 K HA 0.015 4.335 4.320 -0.000 0.000 0.270 98 K C 1.096 177.729 176.600 0.054 0.000 0.980 98 K CA 0.135 56.449 56.287 0.045 0.000 0.953 98 K CB 0.634 33.165 32.500 0.052 0.000 0.925 98 K HN 0.033 nan 8.250 nan 0.000 0.497 99 K N 0.569 121.002 120.400 0.054 0.000 2.379 99 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 99 K C 0.337 176.996 176.600 0.098 0.000 1.031 99 K CA 0.016 56.341 56.287 0.062 0.000 1.037 99 K CB -0.009 32.512 32.500 0.034 0.000 0.824 99 K HN 0.323 nan 8.250 nan 0.000 0.516 100 L N 0.412 121.696 121.223 0.102 0.000 2.408 100 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 100 L C -1.267 175.673 176.870 0.116 0.000 0.986 100 L CA -0.465 54.463 54.840 0.148 0.000 0.820 100 L CB 1.974 44.110 42.059 0.129 0.000 1.303 100 L HN -0.240 nan 8.230 nan 0.000 0.411 101 K N 4.987 125.457 120.400 0.118 0.000 2.324 101 K HA 0.687 5.007 4.320 -0.000 0.000 0.253 101 K C -1.639 174.983 176.600 0.037 0.000 0.932 101 K CA -0.592 55.733 56.287 0.064 0.000 0.799 101 K CB 1.407 33.938 32.500 0.051 0.000 1.154 101 K HN 0.671 nan 8.250 nan 0.000 0.425 102 I N 4.620 125.187 120.570 -0.005 0.000 2.447 102 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 102 I C -0.617 175.469 176.117 -0.051 0.000 1.023 102 I CA -0.579 60.689 61.300 -0.053 0.000 1.083 102 I CB 1.947 39.842 38.000 -0.176 0.000 1.245 102 I HN 0.497 nan 8.210 nan 0.000 0.434 103 M N 5.140 124.721 119.600 -0.031 0.000 2.311 103 M HA 0.328 4.808 4.480 -0.000 0.000 0.325 103 M C -0.283 176.017 176.300 0.002 0.000 1.061 103 M CA -0.535 54.742 55.300 -0.039 0.000 0.957 103 M CB 2.148 34.704 32.600 -0.074 0.000 1.646 103 M HN 0.487 nan 8.290 nan 0.000 0.434 104 E N 5.011 125.212 120.200 0.001 0.000 2.180 104 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 104 E C -0.487 176.164 176.600 0.084 0.000 1.061 104 E CA -0.037 56.395 56.400 0.052 0.000 0.861 104 E CB 0.550 30.273 29.700 0.038 0.000 1.056 104 E HN 0.535 nan 8.360 nan 0.000 0.407 105 R N 0.895 121.494 120.500 0.164 0.000 3.777 105 R HA -0.185 4.155 4.340 -0.000 0.000 0.525 105 R C -0.710 175.705 176.300 0.192 0.000 0.241 105 R CA 1.051 57.295 56.100 0.239 0.000 1.635 105 R CB -1.601 28.856 30.300 0.261 0.000 1.033 105 R HN 0.854 nan 8.270 nan 0.000 0.552 106 S N -1.707 114.137 115.700 0.241 0.000 2.672 106 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 106 S C 0.695 175.380 174.600 0.142 0.000 1.171 106 S CA -0.427 57.925 58.200 0.254 0.000 0.817 106 S CB 1.371 64.877 63.200 0.510 0.000 1.150 106 S HN 0.701 nan 8.310 nan 0.000 0.478 107 I N 0.239 120.859 120.570 0.083 0.000 2.454 107 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 107 I C 1.450 177.256 176.117 -0.518 0.000 1.156 107 I CA 1.402 62.547 61.300 -0.257 0.000 1.433 107 I CB -0.225 37.537 38.000 -0.397 0.000 1.082 107 I HN 0.683 nan 8.210 nan 0.000 0.432 108 F N 0.491 120.300 119.950 -0.235 0.000 2.163 108 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 108 F C 2.828 178.131 175.800 -0.829 0.000 1.094 108 F CA 1.206 58.825 58.000 -0.634 0.000 1.290 108 F CB -0.920 37.912 39.000 -0.279 0.000 1.017 108 F HN 0.100 nan 8.300 nan 0.000 0.483 109 S N 0.692 116.265 115.700 -0.212 0.000 2.382 109 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 109 S C 2.236 176.836 174.600 -0.001 0.000 1.027 109 S CA 0.720 58.836 58.200 -0.139 0.000 0.991 109 S CB -1.031 62.397 63.200 0.380 0.000 0.823 109 S HN 0.311 nan 8.310 nan 0.000 0.469 110 A N 2.424 125.254 122.820 0.015 0.000 1.908 110 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 110 A C 2.309 179.810 177.584 -0.139 0.000 1.181 110 A CA 1.654 53.715 52.037 0.039 0.000 0.627 110 A CB -0.672 18.305 19.000 -0.038 0.000 0.818 110 A HN 0.532 nan 8.150 nan 0.000 0.445 111 R N -1.768 118.399 120.500 -0.555 0.000 2.055 111 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 111 R C 1.963 177.979 176.300 -0.473 0.000 1.143 111 R CA 1.704 57.295 56.100 -0.849 0.000 0.945 111 R CB -0.379 28.964 30.300 -1.595 0.000 0.841 111 R HN 0.651 nan 8.270 nan 0.000 0.429 112 Y N -1.013 119.003 120.300 -0.473 0.000 2.475 112 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 112 Y C 2.207 177.882 175.900 -0.376 0.000 1.121 112 Y CA 0.071 57.888 58.100 -0.471 0.000 1.257 112 Y CB 0.346 38.312 38.460 -0.822 0.000 1.026 112 Y HN 0.212 nan 8.280 nan 0.000 0.555 113 C N -1.889 117.259 119.300 -0.254 0.000 2.463 113 C HA 0.108 4.568 4.460 -0.000 0.000 0.322 113 C C 2.227 177.055 174.990 -0.270 0.000 1.556 113 C CA -0.265 58.543 59.018 -0.349 0.000 2.225 113 C CB -1.104 26.239 27.740 -0.663 0.000 1.995 113 C HN 0.346 nan 8.230 nan 0.000 0.678 114 F N 1.665 121.601 119.950 -0.024 0.000 2.098 114 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 114 F C 2.489 178.327 175.800 0.065 0.000 1.107 114 F CA 1.479 59.508 58.000 0.048 0.000 1.234 114 F CB -1.047 38.006 39.000 0.088 0.000 1.002 114 F HN -0.056 nan 8.300 nan 0.000 0.472 115 V N 0.084 120.137 119.914 0.232 0.000 2.255 115 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 115 V C 2.411 178.628 176.094 0.205 0.000 1.051 115 V CA 2.239 64.679 62.300 0.233 0.000 1.018 115 V CB -0.578 31.404 31.823 0.265 0.000 0.641 115 V HN 0.245 nan 8.190 nan 0.000 0.445 116 E N 0.856 121.138 120.200 0.137 0.000 2.070 116 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 116 E C 2.078 178.675 176.600 -0.006 0.000 1.004 116 E CA 2.080 58.514 56.400 0.056 0.000 0.805 116 E CB -0.645 29.068 29.700 0.022 0.000 0.744 116 E HN 0.643 nan 8.360 nan 0.000 0.451 117 N N -0.956 117.741 118.700 -0.004 0.000 2.188 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 117 N C 1.827 177.372 175.510 0.059 0.000 1.018 117 N CA 1.174 54.215 53.050 -0.014 0.000 0.858 117 N CB -0.083 38.346 38.487 -0.097 0.000 0.989 117 N HN 0.259 nan 8.380 nan 0.000 0.426 118 M N 0.326 119.999 119.600 0.122 0.000 2.296 118 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 118 M C 2.265 178.617 176.300 0.087 0.000 1.064 118 M CA 0.923 56.313 55.300 0.151 0.000 1.109 118 M CB -0.019 32.697 32.600 0.193 0.000 1.396 118 M HN 0.103 nan 8.290 nan 0.000 0.430 119 R N 0.434 120.950 120.500 0.026 0.000 2.062 119 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 119 R C 2.137 178.392 176.300 -0.075 0.000 1.136 119 R CA 1.596 57.643 56.100 -0.089 0.000 0.948 119 R CB -0.054 30.016 30.300 -0.384 0.000 0.845 119 R HN 0.282 nan 8.270 nan 0.000 0.430 120 R N 0.441 120.903 120.500 -0.064 0.000 2.096 120 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 120 R C 1.554 177.856 176.300 0.005 0.000 1.127 120 R CA 1.795 57.871 56.100 -0.039 0.000 0.968 120 R CB -0.455 29.824 30.300 -0.035 0.000 0.861 120 R HN 0.617 nan 8.270 nan 0.000 0.440 121 N N -0.709 118.016 118.700 0.042 0.000 2.313 121 N HA 0.050 4.790 4.740 -0.000 0.000 0.207 121 N C 0.675 176.222 175.510 0.061 0.000 1.141 121 N CA 0.358 53.449 53.050 0.069 0.000 0.830 121 N CB 0.900 39.464 38.487 0.127 0.000 1.008 121 N HN 0.193 nan 8.380 nan 0.000 0.481 122 G N 0.288 109.111 108.800 0.039 0.000 2.205 122 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 122 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 122 G C 1.026 175.953 174.900 0.045 0.000 0.980 122 G CA 0.561 45.681 45.100 0.034 0.000 0.632 122 G HN 0.428 nan 8.290 nan 0.000 0.533 123 S N -0.349 115.390 115.700 0.065 0.000 2.368 123 S HA 0.135 4.604 4.470 -0.000 0.000 0.225 123 S C 1.138 175.780 174.600 0.069 0.000 1.030 123 S CA 0.807 59.050 58.200 0.071 0.000 0.999 123 S CB 0.019 63.276 63.200 0.095 0.000 0.844 123 S HN 0.494 nan 8.310 nan 0.000 0.459 124 L N 2.164 123.436 121.223 0.082 0.000 2.264 124 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 124 L C 0.226 177.143 176.870 0.078 0.000 1.044 124 L CA -0.365 54.533 54.840 0.096 0.000 0.807 124 L CB 1.145 43.299 42.059 0.159 0.000 1.192 124 L HN 0.161 nan 8.230 nan 0.000 0.425 125 E N 1.267 121.506 120.200 0.066 0.000 2.371 125 E HA -0.021 4.329 4.350 -0.000 0.000 0.257 125 E C 0.329 176.984 176.600 0.092 0.000 1.134 125 E CA -0.384 56.050 56.400 0.056 0.000 0.919 125 E CB 1.053 30.773 29.700 0.035 0.000 1.025 125 E HN 0.415 nan 8.360 nan 0.000 0.438 126 Q N 1.320 121.166 119.800 0.077 0.000 2.133 126 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 126 Q C 1.834 177.916 176.000 0.137 0.000 0.991 126 Q CA 2.326 58.199 55.803 0.117 0.000 0.867 126 Q CB -0.654 28.129 28.738 0.074 0.000 0.911 126 Q HN 0.772 nan 8.270 nan 0.000 0.417 127 G N -0.729 108.119 108.800 0.081 0.000 2.408 127 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 127 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 127 G C 1.312 176.247 174.900 0.058 0.000 1.150 127 G CA 0.907 46.040 45.100 0.056 0.000 0.776 127 G HN 0.357 nan 8.290 nan 0.000 0.542 128 M N -1.057 118.588 119.600 0.074 0.000 2.123 128 M HA 0.082 4.562 4.480 -0.000 0.000 0.263 128 M C 2.297 178.660 176.300 0.105 0.000 1.069 128 M CA 1.053 56.395 55.300 0.070 0.000 1.133 128 M CB -0.373 32.265 32.600 0.063 0.000 1.356 128 M HN 0.296 nan 8.290 nan 0.000 0.415 129 Y N 1.537 121.860 120.300 0.039 0.000 2.128 129 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 129 Y C 2.089 178.028 175.900 0.065 0.000 1.154 129 Y CA 1.803 59.937 58.100 0.057 0.000 1.149 129 Y CB -0.484 38.009 38.460 0.055 0.000 0.976 129 Y HN 0.263 nan 8.280 nan 0.000 0.505 130 N N -0.487 118.197 118.700 -0.027 0.000 2.166 130 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 130 N C 1.744 177.181 175.510 -0.120 0.000 1.019 130 N CA 1.906 54.888 53.050 -0.113 0.000 0.856 130 N CB -0.660 37.839 38.487 0.021 0.000 0.993 130 N HN 0.431 nan 8.380 nan 0.000 0.426 131 T N 2.159 116.681 114.554 -0.054 0.000 2.708 131 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 131 T C 2.205 176.917 174.700 0.020 0.000 1.037 131 T CA 0.712 62.805 62.100 -0.012 0.000 1.146 131 T CB -0.304 68.584 68.868 0.034 0.000 0.865 131 T HN 0.135 nan 8.240 nan 0.000 0.435 132 L N 0.799 121.990 121.223 -0.054 0.000 2.012 132 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 132 L C 2.969 179.745 176.870 -0.157 0.000 1.073 132 L CA 1.273 56.035 54.840 -0.129 0.000 0.748 132 L CB -0.532 41.457 42.059 -0.117 0.000 0.891 132 L HN 0.160 nan 8.230 nan 0.000 0.431 133 E N -0.073 120.003 120.200 -0.207 0.000 2.118 133 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 133 E C 2.140 178.735 176.600 -0.008 0.000 0.992 133 E CA 0.970 57.317 56.400 -0.089 0.000 0.804 133 E CB -0.113 29.405 29.700 -0.303 0.000 0.741 133 E HN 0.447 nan 8.360 nan 0.000 0.458 134 E N -0.385 119.774 120.200 -0.067 0.000 2.077 134 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 134 E C 1.997 178.550 176.600 -0.079 0.000 0.989 134 E CA 0.582 56.929 56.400 -0.088 0.000 0.800 134 E CB -0.439 29.161 29.700 -0.167 0.000 0.746 134 E HN 0.400 nan 8.360 nan 0.000 0.452 135 W N 0.521 121.743 121.300 -0.131 0.000 2.333 135 W HA -0.207 4.453 4.660 -0.000 0.000 0.316 135 W C 2.307 178.779 176.519 -0.079 0.000 1.215 135 W CA 1.263 58.528 57.345 -0.133 0.000 1.278 135 W CB -0.859 28.416 29.460 -0.308 0.000 1.154 135 W HN 0.168 nan 8.180 nan 0.000 0.486 136 Y N 0.250 120.665 120.300 0.191 0.000 2.114 136 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 136 Y C 2.396 178.328 175.900 0.053 0.000 1.165 136 Y CA 1.609 59.743 58.100 0.057 0.000 1.148 136 Y CB -0.619 37.811 38.460 -0.050 0.000 0.972 136 Y HN -0.117 nan 8.280 nan 0.000 0.504 137 K N -0.636 119.885 120.400 0.202 0.000 2.063 137 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 137 K C 1.891 178.561 176.600 0.116 0.000 1.048 137 K CA 1.741 58.103 56.287 0.125 0.000 0.928 137 K CB -0.412 32.138 32.500 0.084 0.000 0.713 137 K HN 0.225 nan 8.250 nan 0.000 0.442 138 F N 1.578 121.517 119.950 -0.019 0.000 2.113 138 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 138 F C 1.826 177.647 175.800 0.035 0.000 1.103 138 F CA 1.133 59.107 58.000 -0.044 0.000 1.248 138 F CB -0.156 38.735 39.000 -0.181 0.000 0.999 138 F HN -0.116 nan 8.300 nan 0.000 0.475 139 I N 0.981 121.606 120.570 0.092 0.000 2.208 139 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 139 I C 2.559 178.630 176.117 -0.078 0.000 1.097 139 I CA 2.060 63.367 61.300 0.011 0.000 1.363 139 I CB -0.733 37.353 38.000 0.143 0.000 1.051 139 I HN 0.343 nan 8.210 nan 0.000 0.413 140 E N 1.202 121.389 120.200 -0.020 0.000 2.204 140 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 140 E C 1.606 178.178 176.600 -0.047 0.000 0.989 140 E CA 1.215 57.609 56.400 -0.011 0.000 0.824 140 E CB -0.287 29.441 29.700 0.047 0.000 0.756 140 E HN 0.568 nan 8.360 nan 0.000 0.477 141 E N 0.434 120.566 120.200 -0.113 0.000 2.481 141 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 141 E C 1.317 177.802 176.600 -0.192 0.000 1.047 141 E CA 0.904 57.228 56.400 -0.127 0.000 0.867 141 E CB 0.452 30.081 29.700 -0.118 0.000 0.858 141 E HN 0.426 nan 8.360 nan 0.000 0.513 142 S N -0.931 114.600 115.700 -0.282 0.000 2.684 142 S HA 0.237 4.707 4.470 -0.000 0.000 0.268 142 S C 0.322 174.857 174.600 -0.109 0.000 1.075 142 S CA -0.497 57.532 58.200 -0.286 0.000 1.184 142 S CB 0.526 63.313 63.200 -0.688 0.000 1.129 142 S HN -0.027 nan 8.310 nan 0.000 0.630 143 I N 2.482 123.016 120.570 -0.059 0.000 2.509 143 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 143 I C -0.686 175.472 176.117 0.069 0.000 1.020 143 I CA -0.942 60.401 61.300 0.072 0.000 1.088 143 I CB 1.892 39.955 38.000 0.104 0.000 1.267 143 I HN 0.248 nan 8.210 nan 0.000 0.430 144 H N 5.948 125.014 119.070 -0.006 0.000 2.668 144 H HA 0.468 5.024 4.556 -0.000 0.000 0.303 144 H C -1.308 173.990 175.328 -0.049 0.000 1.074 144 H CA -0.299 55.730 56.048 -0.031 0.000 1.406 144 H CB 0.917 30.653 29.762 -0.043 0.000 1.442 144 H HN 0.226 nan 8.280 nan 0.000 0.482 145 V N 6.220 125.827 119.914 -0.512 0.000 2.304 145 V HA 0.137 4.257 4.120 -0.000 0.000 0.278 145 V C 0.016 175.799 176.094 -0.520 0.000 1.018 145 V CA -0.938 61.048 62.300 -0.523 0.000 0.814 145 V CB 0.615 32.157 31.823 -0.467 0.000 1.021 145 V HN 0.757 nan 8.190 nan 0.000 0.440 146 Q N 3.472 122.947 119.800 -0.542 0.000 2.297 146 Q HA 0.598 4.938 4.340 -0.000 0.000 0.267 146 Q C -0.154 175.804 176.000 -0.070 0.000 1.006 146 Q CA 0.343 55.990 55.803 -0.259 0.000 0.896 146 Q CB 1.199 29.876 28.738 -0.102 0.000 1.186 146 Q HN 0.964 nan 8.270 nan 0.000 0.392 147 A N 4.786 127.572 122.820 -0.057 0.000 2.611 147 A HA 0.327 4.647 4.320 -0.000 0.000 0.282 147 A C -0.730 176.767 177.584 -0.145 0.000 1.114 147 A CA -0.669 51.347 52.037 -0.034 0.000 0.800 147 A CB 0.776 19.820 19.000 0.074 0.000 1.325 147 A HN 0.861 nan 8.150 nan 0.000 0.411 148 D N 0.758 120.976 120.400 -0.304 0.000 2.324 148 D HA 0.179 4.819 4.640 -0.000 0.000 0.212 148 D C -0.033 176.094 176.300 -0.288 0.000 0.984 148 D CA 0.804 54.538 54.000 -0.442 0.000 0.885 148 D CB 0.713 40.837 40.800 -1.126 0.000 0.996 148 D HN 0.423 nan 8.370 nan 0.000 0.505 149 L N 0.704 121.790 121.223 -0.228 0.000 2.482 149 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 149 L C -1.798 175.051 176.870 -0.035 0.000 0.957 149 L CA -0.573 54.231 54.840 -0.060 0.000 0.836 149 L CB 2.473 44.575 42.059 0.071 0.000 1.324 149 L HN -0.244 nan 8.230 nan 0.000 0.406 150 I N 5.309 125.856 120.570 -0.038 0.000 2.404 150 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 150 I C -0.523 175.588 176.117 -0.009 0.000 0.992 150 I CA -0.341 60.937 61.300 -0.035 0.000 1.149 150 I CB 1.672 39.591 38.000 -0.134 0.000 1.315 150 I HN 0.431 nan 8.210 nan 0.000 0.446 151 I N 6.434 127.019 120.570 0.025 0.000 2.307 151 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 151 I C -0.935 175.212 176.117 0.050 0.000 1.021 151 I CA -0.685 60.631 61.300 0.026 0.000 1.224 151 I CB 0.749 38.764 38.000 0.026 0.000 1.376 151 I HN 0.462 nan 8.210 nan 0.000 0.470 152 Y N 7.966 128.194 120.300 -0.121 0.000 2.404 152 Y HA 0.353 4.903 4.550 -0.000 0.000 0.344 152 Y C -0.356 175.470 175.900 -0.124 0.000 0.970 152 Y CA -1.376 56.650 58.100 -0.124 0.000 1.180 152 Y CB 0.658 39.026 38.460 -0.153 0.000 1.138 152 Y HN 0.360 nan 8.280 nan 0.000 0.510 153 L N 8.227 129.450 121.223 -0.001 0.000 2.404 153 L HA 0.299 4.639 4.340 -0.000 0.000 0.277 153 L C 0.698 177.341 176.870 -0.378 0.000 1.184 153 L CA -0.034 54.681 54.840 -0.210 0.000 1.013 153 L CB -0.160 41.819 42.059 -0.134 0.000 1.318 153 L HN 0.504 nan 8.230 nan 0.000 0.435 154 R N 2.548 122.603 120.500 -0.742 0.000 2.347 154 R HA 0.324 4.664 4.340 -0.000 0.000 0.304 154 R C -0.017 176.115 176.300 -0.280 0.000 1.072 154 R CA 0.096 55.718 56.100 -0.796 0.000 0.980 154 R CB 0.896 30.674 30.300 -0.871 0.000 0.986 154 R HN 0.656 nan 8.270 nan 0.000 0.448 155 T N -0.272 114.216 114.554 -0.110 0.000 2.812 155 T HA 0.376 4.726 4.350 -0.000 0.000 0.294 155 T C -0.492 174.160 174.700 -0.081 0.000 1.159 155 T CA -0.902 61.160 62.100 -0.063 0.000 1.008 155 T CB 1.498 70.343 68.868 -0.037 0.000 1.289 155 T HN 0.495 nan 8.240 nan 0.000 0.514 156 S N 0.442 116.067 115.700 -0.125 0.000 2.508 156 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 156 S C -1.919 172.566 174.600 -0.192 0.000 1.192 156 S CA -1.272 56.779 58.200 -0.249 0.000 1.070 156 S CB 0.984 64.094 63.200 -0.150 0.000 1.004 156 S HN 0.525 nan 8.310 nan 0.000 0.493 157 P HA -0.205 nan 4.420 nan 0.000 0.220 157 P C 0.903 178.214 177.300 0.019 0.000 1.155 157 P CA 1.613 64.665 63.100 -0.079 0.000 0.880 157 P CB 0.043 31.694 31.700 -0.081 0.000 0.790 158 E N -1.108 119.082 120.200 -0.016 0.000 2.072 158 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 158 E C 2.072 178.714 176.600 0.071 0.000 0.982 158 E CA 0.722 57.136 56.400 0.023 0.000 0.803 158 E CB -1.277 28.410 29.700 -0.021 0.000 0.755 158 E HN 0.025 nan 8.360 nan 0.000 0.453 159 V N 1.275 121.207 119.914 0.029 0.000 2.343 159 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 159 V C 2.231 178.361 176.094 0.059 0.000 1.051 159 V CA 1.878 64.199 62.300 0.036 0.000 1.036 159 V CB -0.908 30.919 31.823 0.005 0.000 0.654 159 V HN 0.355 nan 8.190 nan 0.000 0.451 160 A N -0.904 121.953 122.820 0.061 0.000 1.877 160 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 160 A C 2.165 179.813 177.584 0.107 0.000 1.186 160 A CA 2.158 54.242 52.037 0.077 0.000 0.620 160 A CB -0.900 18.149 19.000 0.082 0.000 0.822 160 A HN 0.620 nan 8.150 nan 0.000 0.443 161 Y N 0.530 120.847 120.300 0.029 0.000 2.114 161 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 161 Y C 2.456 178.371 175.900 0.024 0.000 1.165 161 Y CA 2.594 60.715 58.100 0.035 0.000 1.148 161 Y CB -0.205 38.273 38.460 0.031 0.000 0.972 161 Y HN 0.452 nan 8.280 nan 0.000 0.504 162 E N 0.408 120.726 120.200 0.198 0.000 2.031 162 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 162 E C 2.421 179.029 176.600 0.014 0.000 0.994 162 E CA 1.745 58.210 56.400 0.108 0.000 0.800 162 E CB -0.422 29.340 29.700 0.104 0.000 0.752 162 E HN 0.430 nan 8.360 nan 0.000 0.447 163 R N -0.002 120.509 120.500 0.018 0.000 2.103 163 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 163 R C 2.385 178.667 176.300 -0.029 0.000 1.142 163 R CA 1.896 57.998 56.100 0.003 0.000 0.960 163 R CB -0.480 29.831 30.300 0.019 0.000 0.858 163 R HN 0.287 nan 8.270 nan 0.000 0.439 164 I N 0.239 120.769 120.570 -0.065 0.000 2.099 164 I HA -0.325 3.845 4.170 -0.000 0.000 0.239 164 I C 2.807 178.839 176.117 -0.141 0.000 1.066 164 I CA 1.582 62.814 61.300 -0.113 0.000 1.324 164 I CB -0.400 37.492 38.000 -0.180 0.000 1.037 164 I HN 0.245 nan 8.210 nan 0.000 0.401 165 R N 0.484 120.862 120.500 -0.203 0.000 2.170 165 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 165 R C 2.126 178.384 176.300 -0.071 0.000 1.145 165 R CA 1.410 57.416 56.100 -0.156 0.000 0.984 165 R CB 0.002 30.216 30.300 -0.142 0.000 0.869 165 R HN 0.447 nan 8.270 nan 0.000 0.455 166 Q N -0.883 118.889 119.800 -0.047 0.000 2.354 166 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 166 Q C 1.167 177.153 176.000 -0.023 0.000 0.933 166 Q CA 0.995 56.784 55.803 -0.023 0.000 0.901 166 Q CB 0.020 28.754 28.738 -0.008 0.000 1.007 166 Q HN 0.309 nan 8.270 nan 0.000 0.495 167 R N 0.907 121.388 120.500 -0.031 0.000 2.541 167 R HA 0.675 5.015 4.340 -0.000 0.000 0.263 167 R C -0.006 176.274 176.300 -0.033 0.000 1.112 167 R CA 0.144 56.229 56.100 -0.026 0.000 1.170 167 R CB -0.345 29.941 30.300 -0.023 0.000 1.167 167 R HN 0.234 nan 8.270 nan 0.000 0.582 168 A N 1.373 124.176 122.820 -0.027 0.000 2.511 168 A HA 0.343 4.663 4.320 -0.000 0.000 0.242 168 A C 0.231 177.790 177.584 -0.042 0.000 1.069 168 A CA -0.168 51.851 52.037 -0.030 0.000 0.763 168 A CB -0.104 18.882 19.000 -0.024 0.000 1.001 168 A HN 0.756 nan 8.150 nan 0.000 0.498 169 R N 1.343 121.815 120.500 -0.047 0.000 2.678 169 R HA 0.236 4.576 4.340 -0.000 0.000 0.264 169 R C 0.072 176.335 176.300 -0.061 0.000 0.995 169 R CA 0.586 56.649 56.100 -0.061 0.000 1.098 169 R CB 0.197 30.464 30.300 -0.056 0.000 0.949 169 R HN 0.738 nan 8.270 nan 0.000 0.422 170 S N 0.330 115.979 115.700 -0.084 0.000 2.806 170 S HA 0.145 4.615 4.470 -0.000 0.000 0.306 170 S C 0.331 174.858 174.600 -0.122 0.000 1.167 170 S CA -0.847 57.304 58.200 -0.082 0.000 0.847 170 S CB 1.561 64.714 63.200 -0.078 0.000 1.216 170 S HN 0.597 nan 8.310 nan 0.000 0.532 171 E N 1.870 122.004 120.200 -0.110 0.000 2.051 171 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 171 E C 1.818 178.125 176.600 -0.488 0.000 0.991 171 E CA 1.590 57.890 56.400 -0.167 0.000 0.799 171 E CB -0.076 29.626 29.700 0.002 0.000 0.748 171 E HN 0.708 nan 8.360 nan 0.000 0.449 172 E N 0.631 120.551 120.200 -0.467 0.000 2.472 172 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 172 E C 1.176 177.486 176.600 -0.483 0.000 1.046 172 E CA 1.134 57.111 56.400 -0.705 0.000 0.871 172 E CB -0.063 29.521 29.700 -0.193 0.000 0.806 172 E HN 0.228 nan 8.360 nan 0.000 0.533 173 S N 0.828 116.330 115.700 -0.330 0.000 2.489 173 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 173 S C 2.281 176.752 174.600 -0.216 0.000 0.995 173 S CA 0.488 58.548 58.200 -0.233 0.000 0.934 173 S CB -0.666 62.431 63.200 -0.170 0.000 0.771 173 S HN 0.609 nan 8.310 nan 0.000 0.522 174 C N 2.067 121.213 119.300 -0.256 0.000 2.466 174 C HA 0.311 4.771 4.460 -0.000 0.000 0.283 174 C C 1.222 176.135 174.990 -0.128 0.000 1.472 174 C CA -0.567 58.349 59.018 -0.171 0.000 1.765 174 C CB -2.208 25.438 27.740 -0.158 0.000 1.724 174 C HN 0.509 nan 8.230 nan 0.000 0.560 175 V N -0.294 119.520 119.914 -0.166 0.000 2.555 175 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 175 V C -2.217 173.946 176.094 0.116 0.000 1.044 175 V CA -1.648 60.618 62.300 -0.056 0.000 1.026 175 V CB -0.185 31.636 31.823 -0.004 0.000 0.981 175 V HN 0.227 nan 8.190 nan 0.000 0.480 176 P HA 0.256 nan 4.420 nan 0.000 0.274 176 P C 0.591 178.099 177.300 0.346 0.000 1.237 176 P CA -0.634 62.625 63.100 0.264 0.000 0.793 176 P CB 0.986 32.793 31.700 0.178 0.000 0.977 177 L N 2.513 123.893 121.223 0.261 0.000 2.079 177 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 177 L C 2.200 179.157 176.870 0.145 0.000 1.081 177 L CA 2.011 56.936 54.840 0.143 0.000 0.752 177 L CB -0.999 40.916 42.059 -0.241 0.000 0.896 177 L HN 0.350 nan 8.230 nan 0.000 0.433 178 K N -1.567 118.912 120.400 0.132 0.000 2.074 178 K HA -0.317 4.003 4.320 -0.000 0.000 0.209 178 K C 2.214 178.929 176.600 0.192 0.000 1.048 178 K CA 2.196 58.563 56.287 0.134 0.000 0.926 178 K CB -0.670 31.902 32.500 0.119 0.000 0.713 178 K HN 0.449 nan 8.250 nan 0.000 0.444 179 Y N 1.113 121.488 120.300 0.125 0.000 2.145 179 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 179 Y C 1.703 177.699 175.900 0.161 0.000 1.145 179 Y CA 1.790 59.979 58.100 0.148 0.000 1.148 179 Y CB -0.127 38.442 38.460 0.182 0.000 0.981 179 Y HN 0.023 nan 8.280 nan 0.000 0.507 180 L N -0.307 121.073 121.223 0.262 0.000 2.131 180 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 180 L C 2.455 179.399 176.870 0.125 0.000 1.092 180 L CA 1.417 56.365 54.840 0.181 0.000 0.759 180 L CB -0.561 41.645 42.059 0.245 0.000 0.903 180 L HN 0.290 nan 8.230 nan 0.000 0.435 181 Q N 0.007 119.876 119.800 0.114 0.000 2.016 181 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 181 Q C 2.145 178.210 176.000 0.108 0.000 0.978 181 Q CA 1.681 57.552 55.803 0.112 0.000 0.833 181 Q CB 0.020 28.806 28.738 0.081 0.000 0.895 181 Q HN 0.461 nan 8.270 nan 0.000 0.427 182 E N 0.302 120.525 120.200 0.040 0.000 2.070 182 E HA -0.226 4.123 4.350 -0.000 0.000 0.197 182 E C 1.981 178.551 176.600 -0.050 0.000 1.004 182 E CA 1.161 57.552 56.400 -0.016 0.000 0.805 182 E CB -0.157 29.509 29.700 -0.057 0.000 0.744 182 E HN 0.307 nan 8.360 nan 0.000 0.451 183 L N 0.029 121.183 121.223 -0.114 0.000 2.083 183 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 183 L C 2.590 179.546 176.870 0.143 0.000 1.083 183 L CA 1.304 56.090 54.840 -0.091 0.000 0.752 183 L CB -0.355 41.597 42.059 -0.178 0.000 0.899 183 L HN 0.258 nan 8.230 nan 0.000 0.433 184 H N 0.031 119.143 119.070 0.071 0.000 2.321 184 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 184 H C 2.151 177.571 175.328 0.154 0.000 1.087 184 H CA 1.674 57.795 56.048 0.122 0.000 1.319 184 H CB 0.200 30.014 29.762 0.086 0.000 1.379 184 H HN 0.109 nan 8.280 nan 0.000 0.501 185 E N 0.514 120.730 120.200 0.027 0.000 2.118 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 185 E C 2.548 179.143 176.600 -0.009 0.000 0.992 185 E CA 0.939 57.330 56.400 -0.015 0.000 0.804 185 E CB -0.335 29.393 29.700 0.047 0.000 0.741 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 L N -0.303 120.919 121.223 -0.001 0.000 2.093 186 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 186 L C 2.328 179.193 176.870 -0.008 0.000 1.085 186 L CA 1.063 55.886 54.840 -0.028 0.000 0.755 186 L CB -0.299 41.698 42.059 -0.102 0.000 0.904 186 L HN 0.166 nan 8.230 nan 0.000 0.435 187 H N -0.631 118.421 119.070 -0.030 0.000 2.357 187 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 187 H C 2.262 177.471 175.328 -0.198 0.000 1.082 187 H CA 1.232 57.245 56.048 -0.060 0.000 1.342 187 H CB 0.204 29.888 29.762 -0.129 0.000 1.389 187 H HN 0.190 nan 8.280 nan 0.000 0.511 188 E N 0.579 120.756 120.200 -0.037 0.000 2.051 188 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 188 E C 1.670 178.291 176.600 0.035 0.000 0.991 188 E CA 1.110 57.474 56.400 -0.059 0.000 0.799 188 E CB -0.163 29.499 29.700 -0.064 0.000 0.748 188 E HN 0.561 nan 8.360 nan 0.000 0.449 189 D N -0.135 120.355 120.400 0.150 0.000 2.123 189 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 189 D C 1.675 178.045 176.300 0.116 0.000 0.992 189 D CA 0.868 54.979 54.000 0.186 0.000 0.833 189 D CB -0.339 40.508 40.800 0.079 0.000 0.954 189 D HN 0.287 nan 8.370 nan 0.000 0.455 190 W N 0.960 122.165 121.300 -0.159 0.000 2.441 190 W HA 0.078 4.738 4.660 -0.000 0.000 0.302 190 W C 1.563 177.951 176.519 -0.219 0.000 1.191 190 W CA 0.731 57.939 57.345 -0.229 0.000 1.327 190 W CB -0.437 28.871 29.460 -0.253 0.000 1.128 190 W HN -0.127 nan 8.180 nan 0.000 0.522 191 L N 0.392 121.308 121.223 -0.512 0.000 2.693 191 L HA 0.083 4.423 4.340 -0.000 0.000 0.235 191 L C 1.294 177.942 176.870 -0.370 0.000 1.127 191 L CA -0.225 54.191 54.840 -0.707 0.000 0.914 191 L CB 0.096 41.542 42.059 -1.020 0.000 1.193 191 L HN -0.009 nan 8.230 nan 0.000 0.502 192 I N -2.047 118.337 120.570 -0.310 0.000 3.990 192 I HA 0.062 4.232 4.170 -0.000 0.000 0.275 192 I C 1.050 176.954 176.117 -0.355 0.000 1.157 192 I CA 0.323 61.424 61.300 -0.331 0.000 1.338 192 I CB -0.209 37.543 38.000 -0.413 0.000 1.588 192 I HN 0.139 nan 8.210 nan 0.000 0.441 193 H N 3.672 122.711 119.070 -0.051 0.000 2.768 193 H HA 0.264 4.820 4.556 -0.000 0.000 0.228 193 H C 0.498 175.796 175.328 -0.051 0.000 1.812 193 H CA -0.195 55.828 56.048 -0.041 0.000 1.273 193 H CB -0.225 29.518 29.762 -0.031 0.000 1.631 193 H HN 0.307 nan 8.280 nan 0.000 0.526 201 K N 1.346 121.715 120.400 -0.053 0.000 2.326 201 K HA 0.540 4.860 4.320 -0.000 0.000 0.275 201 K C -0.446 176.117 176.600 -0.062 0.000 1.018 201 K CA -0.107 56.155 56.287 -0.041 0.000 0.962 201 K CB 1.070 33.572 32.500 0.003 0.000 0.953 201 K HN 0.681 nan 8.250 nan 0.000 0.475 202 V N 3.889 123.759 119.914 -0.073 0.000 2.448 202 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 202 V C -0.406 175.669 176.094 -0.032 0.000 1.025 202 V CA -0.984 61.266 62.300 -0.083 0.000 0.859 202 V CB 1.513 33.248 31.823 -0.147 0.000 0.988 202 V HN 0.503 nan 8.190 nan 0.000 0.431 203 L N 6.024 127.244 121.223 -0.005 0.000 2.277 203 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 203 L C -0.163 176.711 176.870 0.007 0.000 1.028 203 L CA 0.137 54.984 54.840 0.012 0.000 0.835 203 L CB 1.519 43.601 42.059 0.038 0.000 1.215 203 L HN 0.510 nan 8.230 nan 0.000 0.425 204 V N 5.857 125.764 119.914 -0.011 0.000 2.530 204 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 204 V C 0.225 176.266 176.094 -0.090 0.000 1.048 204 V CA -0.455 61.810 62.300 -0.058 0.000 0.997 204 V CB 1.006 32.786 31.823 -0.072 0.000 0.987 204 V HN 0.468 nan 8.190 nan 0.000 0.477 205 L N 3.391 124.525 121.223 -0.148 0.000 2.365 205 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 205 L C -0.484 176.291 176.870 -0.158 0.000 1.000 205 L CA -0.707 54.061 54.840 -0.121 0.000 0.819 205 L CB 2.082 44.074 42.059 -0.112 0.000 1.284 205 L HN 0.528 nan 8.230 nan 0.000 0.418 206 D N 2.707 123.046 120.400 -0.102 0.000 2.352 206 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 206 D C 0.215 176.474 176.300 -0.068 0.000 1.224 206 D CA -0.093 53.849 54.000 -0.097 0.000 0.879 206 D CB 1.608 42.371 40.800 -0.061 0.000 1.057 206 D HN 0.587 nan 8.370 nan 0.000 0.491 207 A N 4.159 126.927 122.820 -0.086 0.000 3.258 207 A HA 0.327 4.647 4.320 -0.000 0.000 0.275 207 A C -0.360 177.211 177.584 -0.022 0.000 1.452 207 A CA -0.531 51.478 52.037 -0.047 0.000 1.120 207 A CB -0.114 18.848 19.000 -0.064 0.000 1.107 207 A HN 0.483 nan 8.150 nan 0.000 0.651 208 D N 0.000 120.390 120.400 -0.016 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 208 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683