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 5tim_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 K N 1.970 122.383 120.400 0.022 0.000 2.477 3 K HA 0.588 4.906 4.320 -0.002 0.000 0.255 3 K C -2.393 174.239 176.600 0.054 0.000 0.952 3 K CA -1.882 54.421 56.287 0.027 0.000 0.826 3 K CB 1.760 34.279 32.500 0.031 0.000 1.331 3 K HN 0.436 nan 8.250 nan 0.000 0.437 4 P HA -0.021 nan 4.420 nan 0.000 0.286 4 P C -0.873 176.483 177.300 0.093 0.000 1.293 4 P CA -0.464 62.679 63.100 0.071 0.000 0.770 4 P CB 0.502 32.246 31.700 0.073 0.000 1.206 5 Q N 0.726 120.578 119.800 0.088 0.000 2.300 5 Q HA 0.097 4.436 4.340 -0.002 0.000 0.280 5 Q C -1.932 174.126 176.000 0.097 0.000 1.033 5 Q CA -1.250 54.605 55.803 0.086 0.000 0.903 5 Q CB 0.174 28.954 28.738 0.069 0.000 1.195 5 Q HN 0.243 nan 8.270 nan 0.000 0.386 6 P HA 0.253 nan 4.420 nan 0.000 0.276 6 P C -0.757 176.554 177.300 0.018 0.000 1.252 6 P CA -0.029 63.127 63.100 0.094 0.000 0.802 6 P CB 0.824 32.571 31.700 0.078 0.000 1.035 7 I N 0.209 120.784 120.570 0.007 0.000 2.533 7 I HA 0.486 4.655 4.170 -0.002 0.000 0.290 7 I C -0.299 175.794 176.117 -0.040 0.000 1.056 7 I CA -0.955 60.320 61.300 -0.040 0.000 1.057 7 I CB 2.146 40.158 38.000 0.020 0.000 1.240 7 I HN 0.256 nan 8.210 nan 0.000 0.423 8 A N 5.323 128.087 122.820 -0.092 0.000 2.399 8 A HA 0.828 5.146 4.320 -0.002 0.000 0.327 8 A C -0.242 177.394 177.584 0.087 0.000 1.367 8 A CA -0.462 51.575 52.037 -0.000 0.000 0.842 8 A CB 0.569 19.463 19.000 -0.175 0.000 1.142 8 A HN 0.740 nan 8.150 nan 0.000 0.495 9 A N 2.047 124.963 122.820 0.160 0.000 2.260 9 A HA 0.732 5.051 4.320 -0.002 0.000 0.314 9 A C 0.328 177.941 177.584 0.048 0.000 1.257 9 A CA 0.072 52.145 52.037 0.061 0.000 0.871 9 A CB 0.607 19.610 19.000 0.004 0.000 1.166 9 A HN 1.844 nan 8.150 nan 0.000 0.522 10 A N 3.147 125.831 122.820 -0.227 0.000 2.253 10 A HA 0.556 4.875 4.320 -0.002 0.000 0.316 10 A C -0.126 177.223 177.584 -0.393 0.000 1.327 10 A CA -0.609 51.119 52.037 -0.516 0.000 0.917 10 A CB -0.051 18.329 19.000 -1.034 0.000 1.162 10 A HN 0.761 nan 8.150 nan 0.000 0.535 11 N N 2.995 121.589 118.700 -0.177 0.000 2.589 11 N HA 0.175 4.914 4.740 -0.002 0.000 0.232 11 N C 0.142 175.677 175.510 0.042 0.000 1.015 11 N CA -0.700 52.284 53.050 -0.110 0.000 0.931 11 N CB 0.192 38.639 38.487 -0.066 0.000 1.150 11 N HN 0.657 nan 8.380 nan 0.000 0.512 12 W N 3.461 124.701 121.300 -0.100 0.000 2.611 12 W HA 0.081 4.741 4.660 -0.001 0.000 0.251 12 W C 1.032 177.507 176.519 -0.074 0.000 1.265 12 W CA -0.188 57.108 57.345 -0.081 0.000 1.295 12 W CB -0.659 28.765 29.460 -0.058 0.000 1.129 12 W HN 0.542 nan 8.180 nan 0.000 0.630 13 K N -1.178 119.274 120.400 0.087 0.000 1.987 13 K HA -0.355 3.963 4.320 -0.002 0.000 0.206 13 K C 0.347 176.963 176.600 0.027 0.000 1.587 13 K CA 1.368 57.650 56.287 -0.008 0.000 0.589 13 K CB -1.673 30.813 32.500 -0.023 0.000 0.682 13 K HN 0.034 nan 8.250 nan 0.000 0.876 14 C N 3.451 122.762 119.300 0.018 0.000 2.865 14 C HA 0.273 4.731 4.460 -0.002 0.000 0.545 14 C C -0.663 174.349 174.990 0.037 0.000 1.154 14 C CA -0.367 58.664 59.018 0.022 0.000 1.375 14 C CB -2.241 25.510 27.740 0.019 0.000 1.627 14 C HN 0.325 nan 8.230 nan 0.000 0.623 15 N N 0.829 119.564 118.700 0.058 0.000 2.357 15 N HA 0.739 5.478 4.740 -0.002 0.000 0.284 15 N C -0.504 175.014 175.510 0.012 0.000 1.236 15 N CA 0.410 53.469 53.050 0.016 0.000 0.774 15 N CB 2.117 40.586 38.487 -0.030 0.000 1.534 15 N HN 0.702 nan 8.380 nan 0.000 0.478 16 G N -0.013 108.745 108.800 -0.070 0.000 2.592 16 G HA2 0.130 4.088 3.960 -0.002 0.000 0.685 16 G HA3 0.130 4.088 3.960 -0.002 0.000 0.685 16 G C -1.028 173.796 174.900 -0.126 0.000 1.278 16 G CA -0.419 44.557 45.100 -0.205 0.000 0.822 16 G HN 0.791 nan 8.290 nan 0.000 0.652 17 S N 0.304 115.862 115.700 -0.236 0.000 2.638 17 S HA 0.652 5.121 4.470 -0.002 0.000 0.302 17 S C 1.038 175.488 174.600 -0.251 0.000 1.096 17 S CA -0.031 58.087 58.200 -0.137 0.000 0.953 17 S CB 2.210 65.358 63.200 -0.086 0.000 1.107 17 S HN 0.829 nan 8.310 nan 0.000 0.503 18 Q N 0.044 119.760 119.800 -0.139 0.000 2.135 18 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 18 Q C 1.764 177.675 176.000 -0.147 0.000 0.981 18 Q CA 1.694 57.415 55.803 -0.137 0.000 0.856 18 Q CB -0.257 28.465 28.738 -0.027 0.000 0.902 18 Q HN 0.652 nan 8.270 nan 0.000 0.425 19 Q N 0.211 119.938 119.800 -0.122 0.000 1.990 19 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 19 Q C 2.276 178.175 176.000 -0.168 0.000 0.980 19 Q CA 2.036 57.767 55.803 -0.120 0.000 0.832 19 Q CB -0.509 28.176 28.738 -0.089 0.000 0.897 19 Q HN 0.467 nan 8.270 nan 0.000 0.427 20 S N -0.332 115.250 115.700 -0.197 0.000 2.383 20 S HA -0.149 4.320 4.470 -0.002 0.000 0.229 20 S C 1.961 176.355 174.600 -0.344 0.000 1.030 20 S CA 1.394 59.446 58.200 -0.246 0.000 1.002 20 S CB -0.581 62.470 63.200 -0.249 0.000 0.829 20 S HN 0.382 nan 8.310 nan 0.000 0.467 21 L N 1.072 122.050 121.223 -0.408 0.000 2.109 21 L HA 0.019 4.358 4.340 -0.002 0.000 0.207 21 L C 2.956 179.641 176.870 -0.308 0.000 1.086 21 L CA 1.029 55.564 54.840 -0.509 0.000 0.760 21 L CB -0.892 40.773 42.059 -0.656 0.000 0.910 21 L HN 0.287 nan 8.230 nan 0.000 0.437 22 S N 0.133 115.705 115.700 -0.215 0.000 2.359 22 S HA -0.222 4.247 4.470 -0.002 0.000 0.223 22 S C 1.869 176.374 174.600 -0.157 0.000 1.039 22 S CA 1.650 59.768 58.200 -0.137 0.000 1.042 22 S CB -0.262 62.878 63.200 -0.099 0.000 0.915 22 S HN 0.479 nan 8.310 nan 0.000 0.439 23 E N 0.377 120.468 120.200 -0.181 0.000 2.118 23 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 23 E C 2.039 178.496 176.600 -0.238 0.000 0.992 23 E CA 0.916 57.211 56.400 -0.176 0.000 0.804 23 E CB -0.223 29.384 29.700 -0.156 0.000 0.741 23 E HN 0.270 nan 8.360 nan 0.000 0.458 24 L N 0.974 121.988 121.223 -0.349 0.000 2.131 24 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 24 L C 2.005 178.455 176.870 -0.700 0.000 1.087 24 L CA 1.107 55.613 54.840 -0.558 0.000 0.767 24 L CB -0.134 41.540 42.059 -0.642 0.000 0.917 24 L HN 0.069 nan 8.230 nan 0.000 0.441 25 I N -0.094 120.250 120.570 -0.376 0.000 2.226 25 I HA -0.265 3.903 4.170 -0.002 0.000 0.245 25 I C 2.104 178.143 176.117 -0.130 0.000 1.100 25 I CA 1.201 62.391 61.300 -0.184 0.000 1.374 25 I CB -1.380 36.601 38.000 -0.031 0.000 1.057 25 I HN 0.298 nan 8.210 nan 0.000 0.413 26 D N 0.800 121.126 120.400 -0.124 0.000 2.104 26 D HA -0.189 4.450 4.640 -0.002 0.000 0.194 26 D C 2.353 178.637 176.300 -0.027 0.000 0.994 26 D CA 0.816 54.779 54.000 -0.062 0.000 0.830 26 D CB -0.370 40.393 40.800 -0.062 0.000 0.959 26 D HN 0.223 nan 8.370 nan 0.000 0.452 27 L N 0.180 121.365 121.223 -0.063 0.000 2.012 27 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 27 L C 2.259 179.250 176.870 0.201 0.000 1.073 27 L CA 1.476 56.336 54.840 0.033 0.000 0.748 27 L CB -0.356 41.688 42.059 -0.026 0.000 0.891 27 L HN -0.066 nan 8.230 nan 0.000 0.431 28 F N 0.779 120.699 119.950 -0.048 0.000 2.126 28 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 28 F C 2.560 178.246 175.800 -0.190 0.000 1.096 28 F CA 1.027 58.911 58.000 -0.193 0.000 1.255 28 F CB -1.516 37.213 39.000 -0.452 0.000 0.997 28 F HN 0.273 nan 8.300 nan 0.000 0.479 29 N N 0.244 118.994 118.700 0.083 0.000 2.166 29 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 29 N C 1.783 177.396 175.510 0.172 0.000 1.019 29 N CA 1.593 54.709 53.050 0.110 0.000 0.856 29 N CB -0.640 37.871 38.487 0.039 0.000 0.993 29 N HN 0.197 nan 8.380 nan 0.000 0.426 30 S N -0.578 115.200 115.700 0.131 0.000 2.561 30 S HA 0.021 4.490 4.470 -0.002 0.000 0.225 30 S C 0.726 175.419 174.600 0.155 0.000 0.977 30 S CA 0.161 58.428 58.200 0.112 0.000 0.926 30 S CB -0.316 62.932 63.200 0.079 0.000 0.769 30 S HN 0.164 nan 8.310 nan 0.000 0.533 31 T N 3.019 117.711 114.554 0.230 0.000 2.888 31 T HA 0.189 4.537 4.350 -0.002 0.000 0.301 31 T C 0.137 175.015 174.700 0.297 0.000 1.001 31 T CA 0.062 62.297 62.100 0.226 0.000 1.147 31 T CB 0.887 69.863 68.868 0.181 0.000 0.931 31 T HN 0.061 nan 8.240 nan 0.000 0.541 32 S N 2.768 118.577 115.700 0.182 0.000 2.411 32 S HA 0.464 4.933 4.470 -0.002 0.000 0.294 32 S C -0.144 174.542 174.600 0.142 0.000 1.115 32 S CA -0.635 57.657 58.200 0.153 0.000 1.071 32 S CB -0.276 62.978 63.200 0.091 0.000 0.967 32 S HN 0.486 nan 8.310 nan 0.000 0.488 33 I N 4.487 125.156 120.570 0.165 0.000 2.439 33 I HA 0.323 4.492 4.170 -0.002 0.000 0.285 33 I C 0.328 176.483 176.117 0.062 0.000 1.021 33 I CA -0.392 60.962 61.300 0.089 0.000 1.091 33 I CB 1.726 39.738 38.000 0.019 0.000 1.242 33 I HN 0.572 nan 8.210 nan 0.000 0.439 34 N N 3.119 121.879 118.700 0.101 0.000 2.415 34 N HA -0.005 4.733 4.740 -0.002 0.000 0.174 34 N C 0.539 176.101 175.510 0.085 0.000 1.048 34 N CA 0.054 53.156 53.050 0.087 0.000 0.895 34 N CB 0.173 38.712 38.487 0.087 0.000 1.036 34 N HN 0.609 nan 8.380 nan 0.000 0.449 35 H N 0.169 119.232 119.070 -0.011 0.000 2.497 35 H HA 0.257 4.811 4.556 -0.002 0.000 0.348 35 H C -0.872 174.443 175.328 -0.022 0.000 1.335 35 H CA -0.306 55.731 56.048 -0.018 0.000 1.395 35 H CB 0.447 30.189 29.762 -0.033 0.000 1.658 35 H HN -0.147 nan 8.280 nan 0.000 0.613 36 D N 0.848 121.213 120.400 -0.059 0.000 2.422 36 D HA 0.274 4.912 4.640 -0.002 0.000 0.227 36 D C -1.065 175.152 176.300 -0.139 0.000 1.190 36 D CA -0.211 53.730 54.000 -0.098 0.000 0.905 36 D CB -0.257 40.546 40.800 0.006 0.000 1.034 36 D HN 0.392 nan 8.370 nan 0.000 0.507 37 V N 3.563 123.293 119.914 -0.307 0.000 2.841 37 V HA 0.463 4.581 4.120 -0.002 0.000 0.310 37 V C -1.370 174.572 176.094 -0.253 0.000 1.090 37 V CA -0.815 61.319 62.300 -0.277 0.000 0.930 37 V CB 2.115 33.677 31.823 -0.434 0.000 1.014 37 V HN 0.461 nan 8.190 nan 0.000 0.425 38 Q N 5.038 124.713 119.800 -0.208 0.000 2.331 38 Q HA 0.513 4.852 4.340 -0.002 0.000 0.257 38 Q C -0.972 174.783 176.000 -0.408 0.000 0.957 38 Q CA -0.108 55.534 55.803 -0.268 0.000 0.923 38 Q CB 0.872 29.505 28.738 -0.175 0.000 1.212 38 Q HN 0.908 nan 8.270 nan 0.000 0.443 39 C N 3.552 122.499 119.300 -0.588 0.000 2.350 39 C HA 0.809 5.268 4.460 -0.002 0.000 0.348 39 C C -0.416 174.161 174.990 -0.689 0.000 1.260 39 C CA -0.868 57.677 59.018 -0.789 0.000 1.966 39 C CB 0.477 27.247 27.740 -1.616 0.000 2.380 39 C HN 0.664 nan 8.230 nan 0.000 0.535 40 V N 3.312 122.930 119.914 -0.494 0.000 2.638 40 V HA 0.491 4.610 4.120 -0.002 0.000 0.306 40 V C -0.525 175.390 176.094 -0.300 0.000 1.052 40 V CA -0.446 61.590 62.300 -0.440 0.000 0.885 40 V CB 1.862 33.387 31.823 -0.497 0.000 0.999 40 V HN 0.668 nan 8.190 nan 0.000 0.424 41 V N 3.977 123.730 119.914 -0.269 0.000 2.326 41 V HA 0.660 4.779 4.120 -0.002 0.000 0.281 41 V C 0.400 176.217 176.094 -0.461 0.000 1.015 41 V CA -0.368 61.667 62.300 -0.442 0.000 0.823 41 V CB 1.567 33.141 31.823 -0.417 0.000 1.009 41 V HN 0.990 nan 8.190 nan 0.000 0.436 42 A N 4.448 126.957 122.820 -0.518 0.000 2.444 42 A HA 0.700 5.019 4.320 -0.002 0.000 0.332 42 A C 0.534 177.944 177.584 -0.289 0.000 1.430 42 A CA -0.249 51.603 52.037 -0.308 0.000 0.975 42 A CB 0.323 19.216 19.000 -0.179 0.000 1.147 42 A HN 0.876 nan 8.150 nan 0.000 0.524 43 S N 1.769 117.380 115.700 -0.147 0.000 2.707 43 S HA 0.675 5.143 4.470 -0.002 0.000 0.276 43 S C 0.583 175.217 174.600 0.057 0.000 1.179 43 S CA 0.152 58.447 58.200 0.159 0.000 0.992 43 S CB 0.606 63.994 63.200 0.314 0.000 1.030 43 S HN 1.175 nan 8.310 nan 0.000 0.554 44 T N -0.910 113.729 114.554 0.141 0.000 2.813 44 T HA 0.306 4.655 4.350 -0.002 0.000 0.297 44 T C 0.695 175.337 174.700 -0.096 0.000 1.036 44 T CA -0.416 61.629 62.100 -0.093 0.000 1.044 44 T CB -0.243 68.567 68.868 -0.098 0.000 0.993 44 T HN 0.432 nan 8.240 nan 0.000 0.535 45 F N 0.758 120.678 119.950 -0.049 0.000 2.161 45 F HA -0.046 4.479 4.527 -0.002 0.000 0.300 45 F C 2.636 178.370 175.800 -0.109 0.000 1.089 45 F CA 0.595 58.547 58.000 -0.080 0.000 1.282 45 F CB -1.244 37.688 39.000 -0.114 0.000 1.010 45 F HN 0.371 nan 8.300 nan 0.000 0.485 46 V N -0.818 119.099 119.914 0.006 0.000 2.490 46 V HA -0.295 3.824 4.120 -0.002 0.000 0.250 46 V C 1.761 177.812 176.094 -0.071 0.000 1.061 46 V CA 2.073 64.299 62.300 -0.124 0.000 1.064 46 V CB -0.831 30.827 31.823 -0.275 0.000 0.670 46 V HN 0.463 nan 8.190 nan 0.000 0.461 47 H N -1.301 117.838 119.070 0.115 0.000 2.539 47 H HA 0.182 4.736 4.556 -0.002 0.000 0.269 47 H C 2.045 177.484 175.328 0.186 0.000 0.980 47 H CA -0.130 56.005 56.048 0.145 0.000 1.152 47 H CB 0.101 29.964 29.762 0.168 0.000 1.407 47 H HN 0.307 nan 8.280 nan 0.000 0.564 48 L N 0.536 121.929 121.223 0.283 0.000 2.021 48 L HA -0.284 4.055 4.340 -0.002 0.000 0.215 48 L C 2.784 179.905 176.870 0.418 0.000 1.074 48 L CA 1.285 56.320 54.840 0.326 0.000 0.760 48 L CB -0.497 41.753 42.059 0.319 0.000 0.889 48 L HN 0.397 nan 8.230 nan 0.000 0.433 49 A N -0.130 122.966 122.820 0.460 0.000 1.858 49 A HA -0.293 4.026 4.320 -0.002 0.000 0.216 49 A C 2.370 180.092 177.584 0.229 0.000 1.190 49 A CA 2.181 54.465 52.037 0.412 0.000 0.617 49 A CB -0.645 18.611 19.000 0.426 0.000 0.827 49 A HN 0.506 nan 8.150 nan 0.000 0.443 50 M N -0.370 119.359 119.600 0.215 0.000 2.117 50 M HA -0.152 4.326 4.480 -0.002 0.000 0.262 50 M C 1.926 178.313 176.300 0.143 0.000 1.065 50 M CA 2.435 57.827 55.300 0.154 0.000 1.114 50 M CB -0.603 32.086 32.600 0.149 0.000 1.361 50 M HN 0.382 nan 8.290 nan 0.000 0.408 51 T N 1.174 115.843 114.554 0.191 0.000 2.746 51 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 51 T C 1.667 176.447 174.700 0.133 0.000 1.039 51 T CA 1.973 64.182 62.100 0.181 0.000 1.142 51 T CB -0.354 68.650 68.868 0.226 0.000 0.866 51 T HN 0.569 nan 8.240 nan 0.000 0.444 52 K N 1.369 121.852 120.400 0.139 0.000 2.025 52 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 52 K C 2.215 178.849 176.600 0.056 0.000 1.049 52 K CA 1.668 58.010 56.287 0.092 0.000 0.933 52 K CB -0.154 32.398 32.500 0.088 0.000 0.714 52 K HN 0.291 nan 8.250 nan 0.000 0.438 53 E N 0.083 120.316 120.200 0.055 0.000 2.051 53 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 53 E C 2.300 178.921 176.600 0.035 0.000 0.991 53 E CA 1.141 57.562 56.400 0.034 0.000 0.799 53 E CB 0.150 29.872 29.700 0.037 0.000 0.748 53 E HN 0.250 nan 8.360 nan 0.000 0.449 54 R N -0.180 120.348 120.500 0.046 0.000 2.127 54 R HA 0.100 4.439 4.340 -0.002 0.000 0.217 54 R C 0.486 176.806 176.300 0.033 0.000 1.074 54 R CA 0.094 56.214 56.100 0.034 0.000 0.991 54 R CB 0.041 30.361 30.300 0.033 0.000 0.895 54 R HN 0.190 nan 8.270 nan 0.000 0.450 55 L N 1.917 123.169 121.223 0.049 0.000 2.433 55 L HA -0.002 4.337 4.340 -0.002 0.000 0.275 55 L C 0.911 177.811 176.870 0.050 0.000 1.128 55 L CA 0.220 55.084 54.840 0.040 0.000 0.875 55 L CB 1.256 43.354 42.059 0.064 0.000 1.171 55 L HN 0.215 nan 8.230 nan 0.000 0.463 56 S N 1.545 117.272 115.700 0.046 0.000 2.549 56 S HA 0.020 4.489 4.470 -0.002 0.000 0.225 56 S C 0.739 175.387 174.600 0.079 0.000 1.039 56 S CA -0.336 57.893 58.200 0.049 0.000 0.942 56 S CB -0.034 63.177 63.200 0.019 0.000 0.881 56 S HN 0.658 nan 8.310 nan 0.000 0.503 57 H N 4.966 124.037 119.070 0.001 0.000 3.107 57 H HA 0.136 4.691 4.556 -0.002 0.000 0.301 57 H C -1.612 173.799 175.328 0.138 0.000 0.981 57 H CA -0.718 55.369 56.048 0.064 0.000 1.443 57 H CB 1.186 30.965 29.762 0.028 0.000 1.479 57 H HN 0.138 nan 8.280 nan 0.000 0.564 58 P HA -0.118 nan 4.420 nan 0.000 0.221 58 P C 0.667 178.106 177.300 0.232 0.000 1.145 58 P CA 1.302 64.484 63.100 0.137 0.000 0.795 58 P CB 0.294 32.004 31.700 0.016 0.000 0.775 59 K N -1.805 118.890 120.400 0.491 0.000 2.444 59 K HA 0.115 4.434 4.320 -0.002 0.000 0.193 59 K C 0.111 176.686 176.600 -0.041 0.000 1.024 59 K CA 0.107 56.502 56.287 0.180 0.000 1.077 59 K CB 0.013 32.564 32.500 0.084 0.000 0.833 59 K HN 0.141 nan 8.250 nan 0.000 0.517 60 F N 0.896 120.833 119.950 -0.022 0.000 2.450 60 F HA 0.256 4.783 4.527 -0.001 0.000 0.332 60 F C 0.273 176.008 175.800 -0.108 0.000 1.093 60 F CA -1.356 56.576 58.000 -0.113 0.000 1.003 60 F CB 1.338 40.293 39.000 -0.075 0.000 1.151 60 F HN -0.314 nan 8.300 nan 0.000 0.474 61 V N 1.739 121.605 119.914 -0.080 0.000 3.074 61 V HA 0.714 4.833 4.120 -0.002 0.000 0.314 61 V C -0.660 175.362 176.094 -0.119 0.000 1.117 61 V CA -1.093 61.134 62.300 -0.123 0.000 1.014 61 V CB 1.976 33.615 31.823 -0.308 0.000 1.057 61 V HN 0.585 nan 8.190 nan 0.000 0.438 62 I N 0.351 120.904 120.570 -0.028 0.000 2.488 62 I HA 0.987 5.156 4.170 -0.002 0.000 0.299 62 I C -0.022 176.133 176.117 0.064 0.000 0.984 62 I CA -1.832 59.473 61.300 0.009 0.000 1.250 62 I CB 0.678 38.722 38.000 0.074 0.000 1.389 62 I HN 1.194 nan 8.210 nan 0.000 0.488 63 A N 4.248 127.092 122.820 0.039 0.000 2.454 63 A HA 0.961 5.280 4.320 -0.002 0.000 0.302 63 A C -0.536 177.107 177.584 0.098 0.000 1.079 63 A CA -0.376 51.742 52.037 0.134 0.000 0.731 63 A CB 1.245 20.310 19.000 0.109 0.000 1.299 63 A HN 1.386 nan 8.150 nan 0.000 0.413 64 A N -0.105 122.809 122.820 0.157 0.000 2.279 64 A HA 0.583 4.902 4.320 -0.002 0.000 0.303 64 A C 0.430 177.991 177.584 -0.038 0.000 1.108 64 A CA -0.373 51.703 52.037 0.066 0.000 0.830 64 A CB 0.518 19.649 19.000 0.218 0.000 1.106 64 A HN 0.855 nan 8.150 nan 0.000 0.493 65 Q N -0.348 119.323 119.800 -0.215 0.000 2.408 65 Q HA 0.097 4.436 4.340 -0.002 0.000 0.205 65 Q C -0.171 175.735 176.000 -0.156 0.000 0.919 65 Q CA 0.437 56.110 55.803 -0.216 0.000 0.932 65 Q CB 0.258 28.812 28.738 -0.306 0.000 1.058 65 Q HN 0.725 nan 8.270 nan 0.000 0.517 66 N N -1.110 117.527 118.700 -0.104 0.000 3.348 66 N HA 0.543 5.282 4.740 -0.002 0.000 0.233 66 N C -2.193 173.426 175.510 0.182 0.000 1.440 66 N CA -0.030 53.035 53.050 0.025 0.000 0.887 66 N CB 1.226 39.734 38.487 0.035 0.000 1.410 66 N HN -0.008 nan 8.380 nan 0.000 0.502 67 A N 0.231 123.093 122.820 0.070 0.000 2.586 67 A HA 0.673 4.991 4.320 -0.002 0.000 0.290 67 A C -1.361 176.170 177.584 -0.088 0.000 1.086 67 A CA -0.643 51.400 52.037 0.009 0.000 0.665 67 A CB 0.484 19.434 19.000 -0.084 0.000 1.279 67 A HN 0.787 nan 8.150 nan 0.000 0.423 68 I N -1.679 118.803 120.570 -0.147 0.000 2.607 68 I HA 0.766 4.934 4.170 -0.002 0.000 0.305 68 I C 0.994 176.980 176.117 -0.219 0.000 0.995 68 I CA -0.411 60.760 61.300 -0.215 0.000 1.148 68 I CB 2.027 39.832 38.000 -0.325 0.000 1.323 68 I HN 0.789 nan 8.210 nan 0.000 0.461 69 A N 4.493 127.179 122.820 -0.223 0.000 1.877 69 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 69 A C 1.019 178.520 177.584 -0.139 0.000 1.186 69 A CA 1.204 53.135 52.037 -0.177 0.000 0.620 69 A CB -0.263 18.649 19.000 -0.147 0.000 0.822 69 A HN 0.778 nan 8.150 nan 0.000 0.443 70 K N -0.404 119.905 120.400 -0.152 0.000 2.395 70 K HA 0.551 4.870 4.320 -0.002 0.000 0.247 70 K C -0.870 175.745 176.600 0.025 0.000 0.973 70 K CA -0.552 55.710 56.287 -0.041 0.000 0.828 70 K CB 1.515 34.032 32.500 0.030 0.000 1.272 70 K HN 0.107 nan 8.250 nan 0.000 0.439 71 S N -0.133 115.615 115.700 0.080 0.000 2.580 71 S HA 0.683 5.152 4.470 -0.002 0.000 0.274 71 S C 0.402 175.138 174.600 0.226 0.000 1.329 71 S CA 0.111 58.384 58.200 0.121 0.000 1.036 71 S CB 1.073 64.308 63.200 0.059 0.000 0.919 71 S HN 0.869 nan 8.310 nan 0.000 0.515 72 G N -0.019 108.911 108.800 0.218 0.000 2.351 72 G HA2 0.445 4.404 3.960 -0.002 0.000 0.279 72 G HA3 0.445 4.404 3.960 -0.002 0.000 0.279 72 G C -1.360 173.380 174.900 -0.266 0.000 1.297 72 G CA -0.348 44.760 45.100 0.014 0.000 0.886 72 G HN 0.921 nan 8.290 nan 0.000 0.493 73 A N -0.033 122.369 122.820 -0.698 0.000 2.990 73 A HA 0.673 4.992 4.320 -0.002 0.000 0.282 73 A C -0.818 176.199 177.584 -0.946 0.000 1.688 73 A CA -0.036 51.638 52.037 -0.605 0.000 1.391 73 A CB -1.233 17.485 19.000 -0.469 0.000 1.112 73 A HN 0.949 nan 8.150 nan 0.000 0.588 74 F N 0.477 120.404 119.950 -0.038 0.000 2.708 74 F HA 0.187 4.713 4.527 -0.002 0.000 0.344 74 F C 0.610 176.380 175.800 -0.050 0.000 1.447 74 F CA -0.658 57.318 58.000 -0.041 0.000 1.140 74 F CB 0.373 39.345 39.000 -0.047 0.000 1.657 74 F HN 0.174 nan 8.300 nan 0.000 0.598 75 T N 0.986 115.564 114.554 0.041 0.000 2.905 75 T HA 0.340 4.688 4.350 -0.002 0.000 0.299 75 T C 1.238 175.950 174.700 0.020 0.000 1.024 75 T CA 1.750 63.856 62.100 0.010 0.000 1.151 75 T CB 0.589 69.448 68.868 -0.014 0.000 0.987 75 T HN 1.005 nan 8.240 nan 0.000 0.535 76 G N 2.850 111.645 108.800 -0.009 0.000 2.253 76 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.251 76 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.251 76 G C 0.087 174.959 174.900 -0.046 0.000 0.998 76 G CA -0.192 44.894 45.100 -0.024 0.000 0.621 76 G HN 0.628 nan 8.290 nan 0.000 0.524 77 E N -0.246 119.931 120.200 -0.037 0.000 2.280 77 E HA 0.658 5.007 4.350 -0.002 0.000 0.264 77 E C -0.175 176.308 176.600 -0.196 0.000 1.064 77 E CA -0.557 55.791 56.400 -0.086 0.000 0.900 77 E CB 2.120 31.800 29.700 -0.033 0.000 1.123 77 E HN 0.261 nan 8.360 nan 0.000 0.418 78 V N 1.497 121.214 119.914 -0.328 0.000 2.531 78 V HA 0.252 4.371 4.120 -0.002 0.000 0.301 78 V C 0.156 176.076 176.094 -0.290 0.000 1.034 78 V CA -0.651 61.358 62.300 -0.486 0.000 0.865 78 V CB 1.654 32.754 31.823 -1.206 0.000 0.995 78 V HN 0.757 nan 8.190 nan 0.000 0.424 79 S N 4.804 120.387 115.700 -0.195 0.000 2.713 79 S HA 0.606 5.075 4.470 -0.002 0.000 0.283 79 S C 0.997 175.532 174.600 -0.110 0.000 1.161 79 S CA -0.764 57.354 58.200 -0.138 0.000 0.999 79 S CB 1.329 64.481 63.200 -0.080 0.000 1.039 79 S HN 0.476 nan 8.310 nan 0.000 0.548 80 L N 0.846 121.987 121.223 -0.137 0.000 1.989 80 L HA -0.000 4.339 4.340 -0.002 0.000 0.211 80 L C -0.571 176.347 176.870 0.079 0.000 1.071 80 L CA 1.288 56.032 54.840 -0.160 0.000 0.749 80 L CB -1.751 40.140 42.059 -0.281 0.000 0.890 80 L HN 0.539 nan 8.230 nan 0.000 0.431 81 P HA -0.181 nan 4.420 nan 0.000 0.218 81 P C 1.825 179.191 177.300 0.110 0.000 1.148 81 P CA 1.620 64.782 63.100 0.104 0.000 0.822 81 P CB -0.020 31.715 31.700 0.058 0.000 0.784 82 I N -1.338 119.270 120.570 0.062 0.000 2.315 82 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 82 I C 2.334 178.521 176.117 0.117 0.000 1.117 82 I CA 1.115 62.444 61.300 0.048 0.000 1.404 82 I CB -0.423 37.549 38.000 -0.047 0.000 1.071 82 I HN -0.125 nan 8.210 nan 0.000 0.419 83 L N 0.222 121.545 121.223 0.166 0.000 2.179 83 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 83 L C 2.541 179.634 176.870 0.371 0.000 1.096 83 L CA 1.027 56.049 54.840 0.302 0.000 0.779 83 L CB -0.457 41.828 42.059 0.377 0.000 0.922 83 L HN 0.148 nan 8.230 nan 0.000 0.443 84 K N 0.451 121.071 120.400 0.367 0.000 2.026 84 K HA -0.255 4.064 4.320 -0.002 0.000 0.208 84 K C 1.738 178.411 176.600 0.122 0.000 1.048 84 K CA 2.067 58.462 56.287 0.180 0.000 0.929 84 K CB -0.047 32.567 32.500 0.191 0.000 0.713 84 K HN 0.184 nan 8.250 nan 0.000 0.439 85 D N -0.558 119.933 120.400 0.153 0.000 2.178 85 D HA -0.183 4.456 4.640 -0.002 0.000 0.201 85 D C 1.406 177.810 176.300 0.172 0.000 0.980 85 D CA 0.860 54.940 54.000 0.132 0.000 0.842 85 D CB -0.013 40.863 40.800 0.126 0.000 0.948 85 D HN 0.199 nan 8.370 nan 0.000 0.472 86 F N -0.221 119.764 119.950 0.059 0.000 2.797 86 F HA 0.257 4.782 4.527 -0.002 0.000 0.302 86 F C 1.540 177.375 175.800 0.058 0.000 1.130 86 F CA 0.846 58.882 58.000 0.060 0.000 1.387 86 F CB 0.460 39.506 39.000 0.077 0.000 1.107 86 F HN 0.082 nan 8.300 nan 0.000 0.577 87 G N 1.207 110.071 108.800 0.107 0.000 2.149 87 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.235 87 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.235 87 G C -0.371 174.579 174.900 0.083 0.000 1.018 87 G CA 0.170 45.287 45.100 0.029 0.000 0.728 87 G HN 0.235 nan 8.290 nan 0.000 0.508 88 V N 0.960 120.973 119.914 0.166 0.000 2.427 88 V HA 0.524 4.643 4.120 -0.002 0.000 0.286 88 V C 0.902 176.998 176.094 0.003 0.000 1.034 88 V CA -0.124 62.294 62.300 0.198 0.000 0.893 88 V CB 1.776 33.808 31.823 0.348 0.000 0.982 88 V HN 0.404 nan 8.190 nan 0.000 0.452 89 N N 2.956 121.655 118.700 -0.002 0.000 2.194 89 N HA 0.121 4.860 4.740 -0.002 0.000 0.231 89 N C -1.118 174.334 175.510 -0.097 0.000 1.247 89 N CA -0.159 52.682 53.050 -0.349 0.000 0.884 89 N CB 0.574 38.895 38.487 -0.277 0.000 1.146 89 N HN 0.636 nan 8.380 nan 0.000 0.516 90 W N 0.990 122.351 121.300 0.101 0.000 2.844 90 W HA 0.638 5.297 4.660 -0.002 0.000 0.340 90 W C -0.413 176.256 176.519 0.250 0.000 1.093 90 W CA -0.509 56.932 57.345 0.161 0.000 1.212 90 W CB 1.396 30.894 29.460 0.063 0.000 1.422 90 W HN -0.192 nan 8.180 nan 0.000 0.515 91 I N 1.845 122.652 120.570 0.395 0.000 2.775 91 I HA 0.508 4.676 4.170 -0.002 0.000 0.295 91 I C -1.543 174.662 176.117 0.147 0.000 1.287 91 I CA -1.028 60.408 61.300 0.227 0.000 1.029 91 I CB 1.704 39.776 38.000 0.120 0.000 1.282 91 I HN 0.076 nan 8.210 nan 0.000 0.426 92 V N 7.400 127.369 119.914 0.091 0.000 2.383 92 V HA 0.489 4.608 4.120 -0.002 0.000 0.275 92 V C -0.145 175.967 176.094 0.031 0.000 1.036 92 V CA -0.317 62.023 62.300 0.067 0.000 0.889 92 V CB 1.166 33.019 31.823 0.050 0.000 0.985 92 V HN 0.454 nan 8.190 nan 0.000 0.459 93 L N 3.294 124.531 121.223 0.023 0.000 2.370 93 L HA 0.776 5.114 4.340 -0.002 0.000 0.266 93 L C 1.013 177.889 176.870 0.010 0.000 1.002 93 L CA -0.390 54.450 54.840 0.000 0.000 0.818 93 L CB 2.011 44.046 42.059 -0.040 0.000 1.325 93 L HN 0.830 nan 8.230 nan 0.000 0.418 94 G N 0.176 108.983 108.800 0.012 0.000 2.160 94 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.251 94 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.251 94 G C 0.297 175.195 174.900 -0.004 0.000 1.008 94 G CA 0.014 45.112 45.100 -0.003 0.000 0.724 94 G HN 0.785 nan 8.290 nan 0.000 0.514 95 H N 1.155 120.201 119.070 -0.041 0.000 3.001 95 H HA 0.183 4.738 4.556 -0.002 0.000 0.334 95 H C 2.201 177.480 175.328 -0.082 0.000 1.034 95 H CA 1.192 57.206 56.048 -0.058 0.000 1.420 95 H CB 0.849 30.585 29.762 -0.043 0.000 1.405 95 H HN 0.466 nan 8.280 nan 0.000 0.593 96 S N 3.405 118.772 115.700 -0.556 0.000 2.399 96 S HA -0.297 4.172 4.470 -0.002 0.000 0.235 96 S C 1.571 176.036 174.600 -0.225 0.000 1.063 96 S CA 1.962 59.948 58.200 -0.357 0.000 1.070 96 S CB -0.270 62.678 63.200 -0.420 0.000 0.904 96 S HN 0.790 nan 8.310 nan 0.000 0.456 97 E N 1.030 121.201 120.200 -0.047 0.000 2.110 97 E HA -0.053 4.296 4.350 -0.002 0.000 0.193 97 E C 2.580 179.098 176.600 -0.135 0.000 0.988 97 E CA 1.064 57.347 56.400 -0.195 0.000 0.804 97 E CB -0.109 29.621 29.700 0.050 0.000 0.745 97 E HN 0.557 nan 8.360 nan 0.000 0.458 98 R N 0.509 121.080 120.500 0.117 0.000 2.062 98 R HA -0.005 4.334 4.340 -0.002 0.000 0.229 98 R C 2.356 178.701 176.300 0.076 0.000 1.128 98 R CA 0.927 57.162 56.100 0.225 0.000 0.960 98 R CB -0.258 30.164 30.300 0.203 0.000 0.855 98 R HN 0.121 nan 8.270 nan 0.000 0.432 99 R N 0.640 121.129 120.500 -0.018 0.000 2.096 99 R HA -0.136 4.203 4.340 -0.002 0.000 0.240 99 R C 2.319 178.560 176.300 -0.099 0.000 1.139 99 R CA 1.727 57.793 56.100 -0.056 0.000 0.952 99 R CB -0.434 29.818 30.300 -0.080 0.000 0.854 99 R HN 0.214 nan 8.270 nan 0.000 0.436 100 A N 0.200 122.891 122.820 -0.215 0.000 1.874 100 A HA -0.085 4.234 4.320 -0.002 0.000 0.214 100 A C 1.347 178.839 177.584 -0.153 0.000 1.189 100 A CA 0.947 52.834 52.037 -0.250 0.000 0.615 100 A CB -0.200 18.547 19.000 -0.422 0.000 0.830 100 A HN 0.308 nan 8.150 nan 0.000 0.443 101 Y N -3.087 117.017 120.300 -0.325 0.000 2.442 101 Y HA 0.247 4.795 4.550 -0.002 0.000 0.250 101 Y C 0.699 176.213 175.900 -0.643 0.000 1.113 101 Y CA -0.663 57.107 58.100 -0.550 0.000 1.273 101 Y CB -0.196 37.673 38.460 -0.985 0.000 1.138 101 Y HN 0.397 nan 8.280 nan 0.000 0.522 102 Y N -0.710 119.682 120.300 0.153 0.000 2.584 102 Y HA 0.502 5.051 4.550 -0.002 0.000 0.254 102 Y C 1.703 177.635 175.900 0.052 0.000 1.177 102 Y CA -0.694 57.464 58.100 0.097 0.000 1.216 102 Y CB 0.326 38.839 38.460 0.087 0.000 1.172 102 Y HN 0.122 nan 8.280 nan 0.000 0.529 103 G N 0.746 109.600 108.800 0.090 0.000 2.198 103 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.260 103 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.260 103 G C -0.145 174.785 174.900 0.049 0.000 1.025 103 G CA -0.077 45.059 45.100 0.061 0.000 0.769 103 G HN 0.454 nan 8.290 nan 0.000 0.507 104 E N 1.719 121.949 120.200 0.050 0.000 2.070 104 E HA 0.335 4.684 4.350 -0.002 0.000 0.282 104 E C 1.266 177.868 176.600 0.002 0.000 1.104 104 E CA 0.368 56.785 56.400 0.027 0.000 0.876 104 E CB 0.534 30.256 29.700 0.036 0.000 1.055 104 E HN 0.541 nan 8.360 nan 0.000 0.401 105 T N 0.536 115.089 114.554 -0.002 0.000 2.771 105 T HA 0.098 4.447 4.350 -0.002 0.000 0.290 105 T C 1.167 175.856 174.700 -0.018 0.000 1.005 105 T CA -0.644 61.450 62.100 -0.010 0.000 0.944 105 T CB 0.675 69.540 68.868 -0.005 0.000 1.147 105 T HN 0.175 nan 8.240 nan 0.000 0.534 106 N N 1.185 119.873 118.700 -0.021 0.000 2.166 106 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 106 N C 2.006 177.501 175.510 -0.025 0.000 1.019 106 N CA 1.420 54.454 53.050 -0.027 0.000 0.856 106 N CB -0.331 38.140 38.487 -0.027 0.000 0.993 106 N HN 0.829 nan 8.380 nan 0.000 0.426 107 E N 0.808 120.998 120.200 -0.018 0.000 2.106 107 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 107 E C 2.050 178.636 176.600 -0.023 0.000 0.984 107 E CA 0.649 57.040 56.400 -0.016 0.000 0.806 107 E CB -0.531 29.164 29.700 -0.008 0.000 0.750 107 E HN 0.374 nan 8.360 nan 0.000 0.458 108 I N 1.329 121.885 120.570 -0.023 0.000 2.202 108 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 108 I C 2.614 178.706 176.117 -0.040 0.000 1.091 108 I CA 0.737 62.019 61.300 -0.030 0.000 1.368 108 I CB -0.160 37.827 38.000 -0.021 0.000 1.058 108 I HN -0.055 nan 8.210 nan 0.000 0.410 109 V N 1.187 121.080 119.914 -0.036 0.000 2.287 109 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 109 V C 2.747 178.808 176.094 -0.056 0.000 1.053 109 V CA 2.114 64.388 62.300 -0.043 0.000 1.027 109 V CB -1.053 30.747 31.823 -0.039 0.000 0.646 109 V HN 0.512 nan 8.190 nan 0.000 0.447 110 A N -0.181 122.610 122.820 -0.050 0.000 1.908 110 A HA -0.290 4.028 4.320 -0.002 0.000 0.218 110 A C 1.986 179.535 177.584 -0.058 0.000 1.181 110 A CA 2.232 54.238 52.037 -0.051 0.000 0.627 110 A CB -0.683 18.297 19.000 -0.034 0.000 0.818 110 A HN 0.558 nan 8.150 nan 0.000 0.445 111 D N -0.297 120.071 120.400 -0.054 0.000 2.097 111 D HA -0.113 4.526 4.640 -0.002 0.000 0.195 111 D C 2.004 178.255 176.300 -0.081 0.000 0.989 111 D CA 1.484 55.448 54.000 -0.060 0.000 0.827 111 D CB -0.266 40.500 40.800 -0.056 0.000 0.966 111 D HN 0.530 nan 8.370 nan 0.000 0.456 112 K N 0.324 120.671 120.400 -0.088 0.000 2.026 112 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 112 K C 2.224 178.750 176.600 -0.122 0.000 1.048 112 K CA 0.726 56.947 56.287 -0.110 0.000 0.929 112 K CB -0.253 32.186 32.500 -0.102 0.000 0.713 112 K HN -0.015 nan 8.250 nan 0.000 0.439 113 V N 1.609 121.457 119.914 -0.110 0.000 2.255 113 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 113 V C 2.416 178.432 176.094 -0.130 0.000 1.051 113 V CA 2.170 64.394 62.300 -0.127 0.000 1.018 113 V CB -0.798 30.944 31.823 -0.135 0.000 0.641 113 V HN 0.403 nan 8.190 nan 0.000 0.445 114 A N -0.150 122.604 122.820 -0.110 0.000 1.902 114 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 114 A C 2.415 179.950 177.584 -0.082 0.000 1.181 114 A CA 2.177 54.157 52.037 -0.095 0.000 0.623 114 A CB -0.813 18.146 19.000 -0.069 0.000 0.818 114 A HN 0.589 nan 8.150 nan 0.000 0.443 115 A N -0.189 122.578 122.820 -0.088 0.000 1.902 115 A HA 0.179 4.498 4.320 -0.002 0.000 0.217 115 A C 2.508 180.035 177.584 -0.094 0.000 1.181 115 A CA 2.050 54.037 52.037 -0.085 0.000 0.623 115 A CB -1.008 17.930 19.000 -0.103 0.000 0.818 115 A HN 1.044 nan 8.150 nan 0.000 0.443 116 A N -0.552 122.181 122.820 -0.146 0.000 1.877 116 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 116 A C 2.234 179.829 177.584 0.018 0.000 1.186 116 A CA 1.779 53.712 52.037 -0.173 0.000 0.620 116 A CB -1.038 17.815 19.000 -0.244 0.000 0.822 116 A HN 0.387 nan 8.150 nan 0.000 0.443 117 V N -0.070 119.815 119.914 -0.047 0.000 2.282 117 V HA -0.316 3.803 4.120 -0.002 0.000 0.249 117 V C 3.075 179.164 176.094 -0.009 0.000 1.057 117 V CA 2.129 64.400 62.300 -0.048 0.000 1.032 117 V CB -1.201 30.547 31.823 -0.126 0.000 0.645 117 V HN 0.641 nan 8.190 nan 0.000 0.447 118 A N -0.892 121.923 122.820 -0.009 0.000 1.940 118 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 118 A C 2.316 179.924 177.584 0.041 0.000 1.176 118 A CA 2.249 54.288 52.037 0.004 0.000 0.631 118 A CB -0.579 18.417 19.000 -0.006 0.000 0.814 118 A HN 0.517 nan 8.150 nan 0.000 0.446 119 S N -1.579 114.178 115.700 0.095 0.000 2.603 119 S HA 0.340 4.809 4.470 -0.002 0.000 0.220 119 S C 1.370 176.063 174.600 0.155 0.000 0.967 119 S CA 0.846 59.151 58.200 0.176 0.000 0.920 119 S CB -0.143 63.239 63.200 0.303 0.000 0.773 119 S HN 1.617 nan 8.310 nan 0.000 0.529 120 G N 0.882 109.730 108.800 0.080 0.000 2.143 120 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.249 120 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.249 120 G C 0.021 174.859 174.900 -0.102 0.000 0.981 120 G CA -0.302 44.782 45.100 -0.028 0.000 0.665 120 G HN 0.425 nan 8.290 nan 0.000 0.528 121 F N 0.521 120.392 119.950 -0.131 0.000 2.450 121 F HA 0.621 5.146 4.527 -0.002 0.000 0.339 121 F C 1.290 176.899 175.800 -0.318 0.000 1.146 121 F CA -0.370 57.522 58.000 -0.179 0.000 1.267 121 F CB 0.609 39.534 39.000 -0.125 0.000 1.178 121 F HN -0.065 nan 8.300 nan 0.000 0.585 122 M N 2.917 122.250 119.600 -0.445 0.000 2.146 122 M HA 0.305 4.784 4.480 -0.002 0.000 0.357 122 M C -0.866 175.143 176.300 -0.485 0.000 1.261 122 M CA -0.410 54.401 55.300 -0.815 0.000 1.106 122 M CB 0.996 32.377 32.600 -2.030 0.000 1.612 122 M HN 0.127 nan 8.290 nan 0.000 0.470 123 V N 5.524 125.262 119.914 -0.295 0.000 2.448 123 V HA 0.483 4.602 4.120 -0.002 0.000 0.295 123 V C -0.067 176.006 176.094 -0.034 0.000 1.025 123 V CA -0.629 61.608 62.300 -0.104 0.000 0.859 123 V CB 2.093 33.847 31.823 -0.114 0.000 0.988 123 V HN 0.685 nan 8.190 nan 0.000 0.431 124 I N 4.474 125.085 120.570 0.068 0.000 2.307 124 I HA 0.549 4.718 4.170 -0.002 0.000 0.287 124 I C 0.573 176.718 176.117 0.046 0.000 1.054 124 I CA -0.182 61.179 61.300 0.101 0.000 1.218 124 I CB 1.249 39.356 38.000 0.179 0.000 1.398 124 I HN 0.684 nan 8.210 nan 0.000 0.475 125 A N 6.207 129.033 122.820 0.011 0.000 2.276 125 A HA 0.534 4.853 4.320 -0.002 0.000 0.300 125 A C -0.365 177.217 177.584 -0.005 0.000 1.235 125 A CA -0.351 51.676 52.037 -0.016 0.000 0.867 125 A CB 0.207 19.173 19.000 -0.057 0.000 1.137 125 A HN 0.766 nan 8.150 nan 0.000 0.527 126 C N 3.667 122.955 119.300 -0.019 0.000 2.295 126 C HA 0.709 5.168 4.460 -0.002 0.000 0.331 126 C C 0.347 175.291 174.990 -0.076 0.000 1.280 126 C CA -0.514 58.471 59.018 -0.055 0.000 1.746 126 C CB -1.002 26.679 27.740 -0.099 0.000 2.328 126 C HN 0.767 nan 8.230 nan 0.000 0.521 127 I N 0.881 121.410 120.570 -0.069 0.000 2.934 127 I HA 1.046 5.215 4.170 -0.002 0.000 0.306 127 I C -0.139 175.935 176.117 -0.072 0.000 1.110 127 I CA -0.425 60.849 61.300 -0.043 0.000 1.019 127 I CB 2.383 40.386 38.000 0.005 0.000 1.227 127 I HN 0.808 nan 8.210 nan 0.000 0.434 128 G N 2.889 111.666 108.800 -0.039 0.000 2.376 128 G HA2 0.329 4.288 3.960 -0.002 0.000 0.302 128 G HA3 0.329 4.288 3.960 -0.002 0.000 0.302 128 G C -1.925 172.994 174.900 0.032 0.000 1.586 128 G CA -0.703 44.355 45.100 -0.069 0.000 0.907 128 G HN 0.976 nan 8.290 nan 0.000 0.655 129 E N 0.094 120.401 120.200 0.178 0.000 2.250 129 E HA 0.669 5.018 4.350 -0.002 0.000 0.269 129 E C 0.370 177.105 176.600 0.224 0.000 1.018 129 E CA -0.201 56.301 56.400 0.170 0.000 0.873 129 E CB 1.496 31.294 29.700 0.163 0.000 1.134 129 E HN 0.742 nan 8.360 nan 0.000 0.403 130 T N -0.306 114.332 114.554 0.140 0.000 2.824 130 T HA 0.153 4.502 4.350 -0.002 0.000 0.277 130 T C 1.286 176.105 174.700 0.198 0.000 0.975 130 T CA -0.792 61.393 62.100 0.141 0.000 0.966 130 T CB 0.747 69.652 68.868 0.061 0.000 1.054 130 T HN 0.365 nan 8.240 nan 0.000 0.533 131 L N 1.364 122.709 121.223 0.203 0.000 1.990 131 L HA -0.174 4.165 4.340 -0.002 0.000 0.213 131 L C 2.937 179.856 176.870 0.082 0.000 1.072 131 L CA 2.009 56.960 54.840 0.185 0.000 0.755 131 L CB -1.363 40.788 42.059 0.155 0.000 0.889 131 L HN 0.862 nan 8.230 nan 0.000 0.432 132 Q N -0.740 119.096 119.800 0.060 0.000 2.135 132 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 132 Q C 1.882 177.888 176.000 0.011 0.000 0.981 132 Q CA 1.976 57.797 55.803 0.029 0.000 0.856 132 Q CB -0.733 28.019 28.738 0.024 0.000 0.902 132 Q HN 0.665 nan 8.270 nan 0.000 0.425 133 E N 1.050 121.260 120.200 0.018 0.000 2.110 133 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 133 E C 2.207 178.789 176.600 -0.031 0.000 0.988 133 E CA 0.909 57.311 56.400 0.003 0.000 0.804 133 E CB -0.158 29.555 29.700 0.023 0.000 0.745 133 E HN 0.330 nan 8.360 nan 0.000 0.458 134 R N 1.425 121.888 120.500 -0.061 0.000 2.066 134 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 134 R C 1.874 178.088 176.300 -0.145 0.000 1.131 134 R CA 1.552 57.543 56.100 -0.181 0.000 0.955 134 R CB 0.006 30.032 30.300 -0.456 0.000 0.851 134 R HN 0.112 nan 8.270 nan 0.000 0.432 135 E N 0.194 120.338 120.200 -0.094 0.000 2.153 135 E HA -0.123 4.225 4.350 -0.002 0.000 0.194 135 E C 1.584 178.157 176.600 -0.044 0.000 0.988 135 E CA 1.526 57.889 56.400 -0.062 0.000 0.811 135 E CB 0.099 29.783 29.700 -0.026 0.000 0.746 135 E HN 0.456 nan 8.360 nan 0.000 0.466 136 S N -0.911 114.768 115.700 -0.036 0.000 2.631 136 S HA 0.165 4.634 4.470 -0.002 0.000 0.217 136 S C 1.484 176.066 174.600 -0.031 0.000 0.958 136 S CA 0.274 58.459 58.200 -0.025 0.000 0.920 136 S CB 0.415 63.607 63.200 -0.014 0.000 0.776 136 S HN 0.346 nan 8.310 nan 0.000 0.517 137 G N 2.855 111.626 108.800 -0.048 0.000 2.155 137 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.257 137 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.257 137 G C 0.631 175.508 174.900 -0.038 0.000 0.983 137 G CA 0.345 45.416 45.100 -0.049 0.000 0.676 137 G HN 0.779 nan 8.290 nan 0.000 0.528 138 R N -0.458 120.023 120.500 -0.033 0.000 2.426 138 R HA 0.320 4.658 4.340 -0.002 0.000 0.263 138 R C 1.689 177.980 176.300 -0.015 0.000 0.961 138 R CA 0.622 56.711 56.100 -0.019 0.000 1.086 138 R CB -0.389 29.906 30.300 -0.009 0.000 1.186 138 R HN 0.164 nan 8.270 nan 0.000 0.537 139 T N 1.993 116.529 114.554 -0.031 0.000 2.597 139 T HA -0.284 4.065 4.350 -0.002 0.000 0.267 139 T C 2.128 176.830 174.700 0.003 0.000 1.053 139 T CA 2.328 64.419 62.100 -0.014 0.000 1.165 139 T CB -0.258 68.578 68.868 -0.054 0.000 0.863 139 T HN 0.539 nan 8.240 nan 0.000 0.427 140 A N 0.795 123.609 122.820 -0.010 0.000 1.883 140 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 140 A C 2.630 180.212 177.584 -0.003 0.000 1.186 140 A CA 1.898 53.933 52.037 -0.003 0.000 0.624 140 A CB -1.113 17.890 19.000 0.006 0.000 0.822 140 A HN 0.380 nan 8.150 nan 0.000 0.444 141 V N -0.576 119.338 119.914 -0.000 0.000 2.343 141 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 141 V C 2.542 178.629 176.094 -0.012 0.000 1.051 141 V CA 1.969 64.269 62.300 0.000 0.000 1.036 141 V CB -0.882 30.944 31.823 0.004 0.000 0.654 141 V HN 0.368 nan 8.190 nan 0.000 0.451 142 V N 0.551 120.462 119.914 -0.005 0.000 2.270 142 V HA -0.200 3.918 4.120 -0.002 0.000 0.245 142 V C 2.616 178.699 176.094 -0.019 0.000 1.043 142 V CA 2.089 64.386 62.300 -0.004 0.000 1.014 142 V CB -0.462 31.371 31.823 0.016 0.000 0.645 142 V HN 0.534 nan 8.190 nan 0.000 0.447 143 V N -0.262 119.651 119.914 -0.000 0.000 2.231 143 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 143 V C 2.219 178.235 176.094 -0.131 0.000 1.054 143 V CA 2.444 64.736 62.300 -0.013 0.000 1.015 143 V CB -1.025 30.828 31.823 0.050 0.000 0.638 143 V HN 0.472 nan 8.190 nan 0.000 0.444 144 L N 0.343 121.466 121.223 -0.166 0.000 2.127 144 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 144 L C 2.799 179.461 176.870 -0.347 0.000 1.089 144 L CA 2.121 56.753 54.840 -0.346 0.000 0.757 144 L CB -1.334 40.610 42.059 -0.193 0.000 0.899 144 L HN 0.420 nan 8.230 nan 0.000 0.434 145 T N -1.072 113.383 114.554 -0.165 0.000 2.857 145 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 145 T C 1.941 176.558 174.700 -0.139 0.000 1.048 145 T CA 1.045 63.077 62.100 -0.113 0.000 1.139 145 T CB -0.045 68.795 68.868 -0.047 0.000 0.874 145 T HN 0.395 nan 8.240 nan 0.000 0.455 146 Q N -0.007 119.708 119.800 -0.141 0.000 2.083 146 Q HA 0.015 4.354 4.340 -0.002 0.000 0.198 146 Q C 2.281 178.178 176.000 -0.171 0.000 0.969 146 Q CA 0.954 56.686 55.803 -0.119 0.000 0.838 146 Q CB -0.227 28.465 28.738 -0.076 0.000 0.900 146 Q HN 0.363 nan 8.270 nan 0.000 0.436 147 I N 0.883 121.275 120.570 -0.297 0.000 2.202 147 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 147 I C 2.078 177.938 176.117 -0.428 0.000 1.091 147 I CA 1.344 62.421 61.300 -0.371 0.000 1.368 147 I CB -0.550 37.152 38.000 -0.498 0.000 1.058 147 I HN 0.106 nan 8.210 nan 0.000 0.410 148 A N 0.557 123.012 122.820 -0.608 0.000 1.917 148 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 148 A C 2.511 180.098 177.584 0.004 0.000 1.182 148 A CA 2.149 54.052 52.037 -0.222 0.000 0.633 148 A CB -1.397 17.579 19.000 -0.040 0.000 0.819 148 A HN 0.554 nan 8.150 nan 0.000 0.448 149 A N -0.249 122.543 122.820 -0.047 0.000 1.908 149 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 149 A C 2.141 179.725 177.584 -0.000 0.000 1.181 149 A CA 1.652 53.682 52.037 -0.012 0.000 0.627 149 A CB -0.567 18.412 19.000 -0.034 0.000 0.818 149 A HN 0.526 nan 8.150 nan 0.000 0.445 150 I N -0.492 120.066 120.570 -0.020 0.000 2.193 150 I HA -0.204 3.964 4.170 -0.002 0.000 0.240 150 I C 2.979 179.128 176.117 0.052 0.000 1.084 150 I CA 0.945 62.234 61.300 -0.019 0.000 1.365 150 I CB -0.405 37.561 38.000 -0.056 0.000 1.064 150 I HN 0.326 nan 8.210 nan 0.000 0.410 151 A N 1.877 124.815 122.820 0.197 0.000 1.948 151 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 151 A C 2.307 180.060 177.584 0.281 0.000 1.177 151 A CA 2.341 54.630 52.037 0.420 0.000 0.636 151 A CB -0.767 18.682 19.000 0.749 0.000 0.815 151 A HN 0.591 nan 8.150 nan 0.000 0.449 152 K N -0.479 120.038 120.400 0.195 0.000 2.147 152 K HA -0.116 4.202 4.320 -0.002 0.000 0.205 152 K C 1.444 178.102 176.600 0.096 0.000 1.049 152 K CA 1.780 58.154 56.287 0.145 0.000 0.936 152 K CB -0.188 32.384 32.500 0.119 0.000 0.722 152 K HN 0.275 nan 8.250 nan 0.000 0.446 153 K N 0.583 121.020 120.400 0.061 0.000 2.444 153 K HA 0.235 4.553 4.320 -0.002 0.000 0.193 153 K C 0.032 176.642 176.600 0.017 0.000 1.024 153 K CA 0.081 56.383 56.287 0.025 0.000 1.077 153 K CB 0.186 32.682 32.500 -0.007 0.000 0.833 153 K HN 0.113 nan 8.250 nan 0.000 0.517 154 L N 0.566 121.816 121.223 0.045 0.000 2.334 154 L HA 0.381 4.720 4.340 -0.002 0.000 0.270 154 L C -0.204 176.730 176.870 0.106 0.000 1.018 154 L CA -1.095 53.754 54.840 0.016 0.000 0.811 154 L CB 1.545 43.546 42.059 -0.097 0.000 1.271 154 L HN -0.130 nan 8.230 nan 0.000 0.443 155 K N 0.415 120.866 120.400 0.084 0.000 2.098 155 K HA 0.197 4.516 4.320 -0.002 0.000 0.258 155 K C 0.570 177.306 176.600 0.226 0.000 0.973 155 K CA -0.707 55.654 56.287 0.123 0.000 0.898 155 K CB 1.819 34.362 32.500 0.072 0.000 1.057 155 K HN 0.434 nan 8.250 nan 0.000 0.447 156 K N 1.493 122.030 120.400 0.229 0.000 2.113 156 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 156 K C 1.606 178.377 176.600 0.285 0.000 1.047 156 K CA 1.896 58.359 56.287 0.293 0.000 0.928 156 K CB -0.164 32.407 32.500 0.119 0.000 0.716 156 K HN 0.649 nan 8.250 nan 0.000 0.446 157 A N 1.352 124.266 122.820 0.156 0.000 2.015 157 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 157 A C 1.510 179.149 177.584 0.091 0.000 1.163 157 A CA 1.649 53.751 52.037 0.108 0.000 0.646 157 A CB -0.372 18.664 19.000 0.060 0.000 0.806 157 A HN 0.433 nan 8.150 nan 0.000 0.448 158 D N -1.150 119.291 120.400 0.069 0.000 2.264 158 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 158 D C 1.328 177.555 176.300 -0.121 0.000 0.966 158 D CA 0.691 54.661 54.000 -0.051 0.000 0.864 158 D CB -0.324 40.402 40.800 -0.125 0.000 0.933 158 D HN 0.720 nan 8.370 nan 0.000 0.499 159 W N 1.774 123.078 121.300 0.005 0.000 2.364 159 W HA -0.093 4.566 4.660 -0.002 0.000 0.281 159 W C 2.456 178.973 176.519 -0.004 0.000 1.219 159 W CA 1.044 58.394 57.345 0.009 0.000 1.220 159 W CB -0.492 28.983 29.460 0.025 0.000 1.127 159 W HN -0.057 nan 8.180 nan 0.000 0.556 160 A N 0.058 122.956 122.820 0.131 0.000 2.070 160 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 160 A C 1.879 179.459 177.584 -0.007 0.000 1.159 160 A CA 1.294 53.374 52.037 0.071 0.000 0.656 160 A CB -0.366 18.663 19.000 0.047 0.000 0.800 160 A HN 0.215 nan 8.150 nan 0.000 0.453 161 K N -0.588 119.771 120.400 -0.068 0.000 2.374 161 K HA 0.242 4.561 4.320 -0.002 0.000 0.196 161 K C -0.454 176.031 176.600 -0.191 0.000 1.023 161 K CA 0.107 56.300 56.287 -0.157 0.000 1.103 161 K CB 0.654 33.054 32.500 -0.165 0.000 0.848 161 K HN 0.293 nan 8.250 nan 0.000 0.528 162 V N 1.900 121.728 119.914 -0.143 0.000 2.483 162 V HA 0.290 4.409 4.120 -0.002 0.000 0.295 162 V C -0.119 175.982 176.094 0.012 0.000 1.035 162 V CA -0.883 61.330 62.300 -0.145 0.000 0.896 162 V CB 2.100 33.706 31.823 -0.363 0.000 0.986 162 V HN -0.210 nan 8.190 nan 0.000 0.447 163 V N 5.271 125.200 119.914 0.026 0.000 2.540 163 V HA 0.488 4.607 4.120 -0.002 0.000 0.302 163 V C -0.338 175.808 176.094 0.085 0.000 1.035 163 V CA -0.632 61.729 62.300 0.102 0.000 0.873 163 V CB 1.882 33.803 31.823 0.163 0.000 0.992 163 V HN 0.576 nan 8.190 nan 0.000 0.428 164 I N 3.791 124.424 120.570 0.104 0.000 2.365 164 I HA 0.603 4.772 4.170 -0.002 0.000 0.291 164 I C 0.534 176.682 176.117 0.051 0.000 1.004 164 I CA -0.227 61.118 61.300 0.075 0.000 1.311 164 I CB 1.309 39.359 38.000 0.084 0.000 1.401 164 I HN 0.729 nan 8.210 nan 0.000 0.491 165 A N 7.045 129.890 122.820 0.041 0.000 2.291 165 A HA 0.419 4.738 4.320 -0.002 0.000 0.311 165 A C -1.121 176.480 177.584 0.028 0.000 1.224 165 A CA -0.517 51.543 52.037 0.038 0.000 0.821 165 A CB 0.460 19.478 19.000 0.031 0.000 1.172 165 A HN 0.560 nan 8.150 nan 0.000 0.494 166 Y N 2.268 122.523 120.300 -0.074 0.000 2.383 166 Y HA 0.393 4.942 4.550 -0.002 0.000 0.344 166 Y C -0.011 175.862 175.900 -0.045 0.000 0.986 166 Y CA -0.301 57.778 58.100 -0.036 0.000 1.175 166 Y CB 0.693 39.157 38.460 0.006 0.000 1.152 166 Y HN 0.679 nan 8.280 nan 0.000 0.511 167 E N 8.880 128.629 120.200 -0.751 0.000 2.092 167 E HA 0.214 4.563 4.350 -0.002 0.000 0.271 167 E C -2.548 173.447 176.600 -1.008 0.000 0.919 167 E CA -2.308 53.649 56.400 -0.739 0.000 0.760 167 E CB 1.030 30.420 29.700 -0.518 0.000 1.106 167 E HN 0.451 nan 8.360 nan 0.000 0.408 168 P HA 0.006 nan 4.420 nan 0.000 0.252 168 P C 0.840 177.618 177.300 -0.869 0.000 1.727 168 P CA 0.027 62.647 63.100 -0.800 0.000 1.134 168 P CB 0.464 31.780 31.700 -0.641 0.000 1.876 169 V N 3.096 122.742 119.914 -0.447 0.000 2.469 169 V HA -0.197 3.922 4.120 -0.002 0.000 0.251 169 V C 2.264 178.268 176.094 -0.150 0.000 1.064 169 V CA 1.855 64.001 62.300 -0.257 0.000 1.066 169 V CB -1.382 30.354 31.823 -0.145 0.000 0.667 169 V HN 0.577 nan 8.190 nan 0.000 0.461 170 W N 0.657 121.931 121.300 -0.043 0.000 2.538 170 W HA 0.063 4.722 4.660 -0.001 0.000 0.254 170 W C 1.625 178.152 176.519 0.012 0.000 1.249 170 W CA 0.926 58.270 57.345 -0.002 0.000 1.253 170 W CB -0.749 28.727 29.460 0.027 0.000 1.130 170 W HN 0.347 nan 8.180 nan 0.000 0.618 171 A N 0.349 122.866 122.820 -0.505 0.000 2.431 171 A HA 0.363 4.682 4.320 -0.002 0.000 0.239 171 A C 0.322 177.755 177.584 -0.251 0.000 1.230 171 A CA -0.308 51.473 52.037 -0.427 0.000 0.928 171 A CB -0.356 18.070 19.000 -0.957 0.000 1.006 171 A HN 0.125 nan 8.150 nan 0.000 0.520 172 I N 0.341 120.781 120.570 -0.217 0.000 2.306 172 I HA 0.473 4.642 4.170 -0.002 0.000 0.288 172 I C 1.331 177.411 176.117 -0.062 0.000 1.036 172 I CA 0.695 61.912 61.300 -0.138 0.000 1.221 172 I CB 1.092 38.993 38.000 -0.164 0.000 1.385 172 I HN 0.346 nan 8.210 nan 0.000 0.472 173 G N 3.726 112.507 108.800 -0.031 0.000 2.179 173 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 173 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 173 G C 0.956 175.864 174.900 0.014 0.000 0.977 173 G CA 0.774 45.873 45.100 -0.001 0.000 0.641 173 G HN 0.628 nan 8.290 nan 0.000 0.533 174 T N -2.942 111.621 114.554 0.015 0.000 3.051 174 T HA 0.447 4.796 4.350 -0.002 0.000 0.255 174 T C 2.447 177.175 174.700 0.048 0.000 1.085 174 T CA 1.860 63.985 62.100 0.041 0.000 1.109 174 T CB 0.407 69.319 68.868 0.073 0.000 0.921 174 T HN 2.190 nan 8.240 nan 0.000 0.488 175 G N 1.107 109.929 108.800 0.037 0.000 2.213 175 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.226 175 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.226 175 G C 0.024 174.960 174.900 0.060 0.000 0.992 175 G CA -0.158 44.967 45.100 0.043 0.000 0.632 175 G HN 0.579 nan 8.290 nan 0.000 0.511 176 K N 0.418 120.869 120.400 0.085 0.000 2.258 176 K HA 0.674 4.992 4.320 -0.002 0.000 0.264 176 K C 0.239 176.894 176.600 0.092 0.000 1.007 176 K CA -0.564 55.806 56.287 0.137 0.000 0.941 176 K CB 1.525 34.188 32.500 0.272 0.000 0.966 176 K HN 0.220 nan 8.250 nan 0.000 0.480 177 V N 1.683 121.675 119.914 0.130 0.000 2.448 177 V HA 0.484 4.603 4.120 -0.002 0.000 0.295 177 V C -0.419 175.768 176.094 0.156 0.000 1.025 177 V CA -1.119 61.237 62.300 0.093 0.000 0.859 177 V CB 1.633 33.504 31.823 0.080 0.000 0.988 177 V HN 0.812 nan 8.190 nan 0.000 0.431 178 A N 3.773 126.635 122.820 0.070 0.000 2.301 178 A HA 0.751 5.070 4.320 -0.002 0.000 0.298 178 A C 0.380 178.042 177.584 0.129 0.000 1.185 178 A CA -0.212 51.913 52.037 0.145 0.000 0.830 178 A CB 0.679 19.667 19.000 -0.019 0.000 1.112 178 A HN 0.929 nan 8.150 nan 0.000 0.508 179 T N 0.367 115.010 114.554 0.150 0.000 2.943 179 T HA 0.567 4.916 4.350 -0.002 0.000 0.284 179 T C -2.080 172.627 174.700 0.010 0.000 1.015 179 T CA -1.886 60.254 62.100 0.066 0.000 1.042 179 T CB 1.387 70.298 68.868 0.072 0.000 1.055 179 T HN 0.248 nan 8.240 nan 0.000 0.500 180 P HA -0.119 nan 4.420 nan 0.000 0.217 180 P C 1.343 178.594 177.300 -0.081 0.000 1.148 180 P CA 1.145 64.181 63.100 -0.106 0.000 0.828 180 P CB 0.038 31.689 31.700 -0.082 0.000 0.783 181 Q N -0.236 119.547 119.800 -0.028 0.000 2.050 181 Q HA -0.166 4.172 4.340 -0.002 0.000 0.202 181 Q C 2.344 178.350 176.000 0.010 0.000 0.980 181 Q CA 1.567 57.360 55.803 -0.016 0.000 0.840 181 Q CB -1.128 27.610 28.738 -0.000 0.000 0.898 181 Q HN 0.392 nan 8.270 nan 0.000 0.424 182 Q N 0.046 119.887 119.800 0.067 0.000 2.096 182 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 182 Q C 2.155 178.249 176.000 0.158 0.000 0.982 182 Q CA 1.341 57.227 55.803 0.139 0.000 0.850 182 Q CB -0.359 28.561 28.738 0.305 0.000 0.901 182 Q HN 0.459 nan 8.270 nan 0.000 0.422 183 A N 1.068 123.958 122.820 0.117 0.000 1.892 183 A HA -0.326 3.993 4.320 -0.002 0.000 0.218 183 A C 2.064 179.600 177.584 -0.080 0.000 1.188 183 A CA 1.963 54.034 52.037 0.056 0.000 0.631 183 A CB -0.746 18.039 19.000 -0.359 0.000 0.822 183 A HN 0.360 nan 8.150 nan 0.000 0.447 184 Q N 0.103 119.824 119.800 -0.131 0.000 2.135 184 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 184 Q C 1.889 177.868 176.000 -0.035 0.000 0.981 184 Q CA 2.363 58.093 55.803 -0.122 0.000 0.856 184 Q CB -0.375 28.293 28.738 -0.117 0.000 0.902 184 Q HN 0.781 nan 8.270 nan 0.000 0.425 185 E N -0.893 119.294 120.200 -0.021 0.000 2.072 185 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 185 E C 1.781 178.355 176.600 -0.043 0.000 0.985 185 E CA 1.017 57.405 56.400 -0.020 0.000 0.801 185 E CB -0.301 29.390 29.700 -0.014 0.000 0.750 185 E HN 0.473 nan 8.360 nan 0.000 0.452 186 A N 0.824 123.590 122.820 -0.090 0.000 1.902 186 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 186 A C 1.947 179.411 177.584 -0.200 0.000 1.181 186 A CA 1.561 53.424 52.037 -0.290 0.000 0.623 186 A CB -0.946 17.546 19.000 -0.847 0.000 0.818 186 A HN 0.432 nan 8.150 nan 0.000 0.443 187 H N -0.762 118.175 119.070 -0.222 0.000 2.352 187 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 187 H C 2.546 177.838 175.328 -0.060 0.000 1.097 187 H CA 1.124 57.115 56.048 -0.095 0.000 1.311 187 H CB -0.009 29.731 29.762 -0.037 0.000 1.377 187 H HN 0.571 nan 8.280 nan 0.000 0.504 188 A N 1.069 123.927 122.820 0.064 0.000 1.930 188 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 188 A C 2.409 180.004 177.584 0.018 0.000 1.175 188 A CA 1.060 53.112 52.037 0.026 0.000 0.627 188 A CB -0.595 18.409 19.000 0.007 0.000 0.815 188 A HN 0.289 nan 8.150 nan 0.000 0.443 189 L N -0.104 121.121 121.223 0.003 0.000 2.027 189 L HA -0.099 4.240 4.340 -0.002 0.000 0.206 189 L C 2.220 179.119 176.870 0.049 0.000 1.074 189 L CA 1.846 56.695 54.840 0.015 0.000 0.745 189 L CB -0.455 41.593 42.059 -0.018 0.000 0.898 189 L HN 0.394 nan 8.230 nan 0.000 0.433 190 I N -0.532 120.041 120.570 0.004 0.000 2.163 190 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 190 I C 2.770 178.942 176.117 0.092 0.000 1.085 190 I CA 1.700 63.014 61.300 0.023 0.000 1.347 190 I CB -0.418 37.554 38.000 -0.046 0.000 1.044 190 I HN 0.248 nan 8.210 nan 0.000 0.408 191 R N 0.389 120.920 120.500 0.051 0.000 2.081 191 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 191 R C 2.469 178.790 176.300 0.035 0.000 1.131 191 R CA 1.796 57.919 56.100 0.038 0.000 0.960 191 R CB -0.111 30.201 30.300 0.020 0.000 0.856 191 R HN 0.283 nan 8.270 nan 0.000 0.436 192 S N -0.231 115.498 115.700 0.049 0.000 2.359 192 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 192 S C 1.242 175.871 174.600 0.048 0.000 1.035 192 S CA 1.410 59.629 58.200 0.031 0.000 1.018 192 S CB -0.441 62.783 63.200 0.040 0.000 0.876 192 S HN 0.551 nan 8.310 nan 0.000 0.448 193 W N 2.215 123.476 121.300 -0.065 0.000 2.358 193 W HA -0.161 4.498 4.660 -0.002 0.000 0.303 193 W C 1.981 178.433 176.519 -0.111 0.000 1.208 193 W CA 1.124 58.428 57.345 -0.067 0.000 1.274 193 W CB -0.404 29.030 29.460 -0.043 0.000 1.138 193 W HN -0.001 nan 8.180 nan 0.000 0.515 194 V N -0.186 119.837 119.914 0.182 0.000 2.261 194 V HA -0.341 3.778 4.120 -0.002 0.000 0.246 194 V C 2.427 178.366 176.094 -0.257 0.000 1.047 194 V CA 2.154 64.412 62.300 -0.070 0.000 1.015 194 V CB -1.531 30.218 31.823 -0.123 0.000 0.642 194 V HN 0.286 nan 8.190 nan 0.000 0.446 195 S N -0.513 115.088 115.700 -0.166 0.000 2.365 195 S HA -0.278 4.191 4.470 -0.002 0.000 0.225 195 S C 2.332 176.809 174.600 -0.205 0.000 1.039 195 S CA 2.391 60.495 58.200 -0.161 0.000 1.033 195 S CB -0.399 62.739 63.200 -0.103 0.000 0.887 195 S HN 0.646 nan 8.310 nan 0.000 0.447 196 S N -0.119 115.432 115.700 -0.249 0.000 2.362 196 S HA 0.065 4.534 4.470 -0.002 0.000 0.221 196 S C 2.020 176.396 174.600 -0.374 0.000 1.032 196 S CA 0.833 58.863 58.200 -0.283 0.000 0.973 196 S CB -0.296 62.743 63.200 -0.268 0.000 0.849 196 S HN 0.411 nan 8.310 nan 0.000 0.465 197 K N 0.048 120.095 120.400 -0.589 0.000 2.137 197 K HA 0.137 4.456 4.320 -0.002 0.000 0.202 197 K C 1.752 178.092 176.600 -0.433 0.000 1.052 197 K CA 0.708 56.604 56.287 -0.652 0.000 0.961 197 K CB -0.009 31.691 32.500 -1.334 0.000 0.741 197 K HN 0.397 nan 8.250 nan 0.000 0.452 198 I N -1.008 119.308 120.570 -0.423 0.000 2.899 198 I HA 0.174 4.343 4.170 -0.002 0.000 0.257 198 I C 1.128 177.089 176.117 -0.260 0.000 1.115 198 I CA 0.642 61.735 61.300 -0.345 0.000 1.451 198 I CB -0.426 37.233 38.000 -0.569 0.000 1.251 198 I HN 0.093 nan 8.210 nan 0.000 0.456 199 G N -0.352 108.293 108.800 -0.259 0.000 2.350 199 G HA2 0.347 4.306 3.960 -0.002 0.000 0.305 199 G HA3 0.347 4.306 3.960 -0.002 0.000 0.305 199 G C 0.143 174.949 174.900 -0.157 0.000 1.479 199 G CA -0.117 44.876 45.100 -0.177 0.000 0.949 199 G HN 0.212 nan 8.290 nan 0.000 0.651 200 A N -0.077 122.676 122.820 -0.111 0.000 1.929 200 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 200 A C 2.093 179.637 177.584 -0.067 0.000 1.176 200 A CA 2.358 54.343 52.037 -0.085 0.000 0.628 200 A CB -0.495 18.465 19.000 -0.066 0.000 0.816 200 A HN 0.951 nan 8.150 nan 0.000 0.444 201 D N 0.462 120.826 120.400 -0.059 0.000 2.104 201 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 201 D C 1.849 178.128 176.300 -0.035 0.000 0.994 201 D CA 1.712 55.690 54.000 -0.037 0.000 0.830 201 D CB -1.139 39.643 40.800 -0.030 0.000 0.959 201 D HN 0.230 nan 8.370 nan 0.000 0.452 202 V N 1.678 121.552 119.914 -0.066 0.000 2.307 202 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 202 V C 2.924 178.972 176.094 -0.076 0.000 1.045 202 V CA 1.910 64.168 62.300 -0.070 0.000 1.024 202 V CB -1.049 30.661 31.823 -0.188 0.000 0.651 202 V HN 0.375 nan 8.190 nan 0.000 0.449 203 A N 0.611 123.359 122.820 -0.120 0.000 1.917 203 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 203 A C 2.390 179.956 177.584 -0.030 0.000 1.182 203 A CA 2.163 54.147 52.037 -0.088 0.000 0.633 203 A CB -1.258 17.682 19.000 -0.100 0.000 0.819 203 A HN 0.564 nan 8.150 nan 0.000 0.448 204 G N -1.039 107.746 108.800 -0.025 0.000 2.443 204 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.219 204 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.219 204 G C 1.391 176.301 174.900 0.016 0.000 1.131 204 G CA 0.890 45.987 45.100 -0.005 0.000 0.775 204 G HN 0.666 nan 8.290 nan 0.000 0.547 205 E N -0.797 119.419 120.200 0.026 0.000 2.400 205 E HA 0.125 4.474 4.350 -0.002 0.000 0.195 205 E C 0.351 176.997 176.600 0.077 0.000 1.012 205 E CA -0.592 55.839 56.400 0.052 0.000 0.875 205 E CB 0.219 29.954 29.700 0.059 0.000 0.859 205 E HN 0.289 nan 8.360 nan 0.000 0.498 206 L N 2.210 123.480 121.223 0.077 0.000 2.513 206 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 206 L C -0.310 176.623 176.870 0.105 0.000 1.187 206 L CA 0.264 55.174 54.840 0.117 0.000 0.895 206 L CB 0.327 42.450 42.059 0.108 0.000 1.147 206 L HN -0.251 nan 8.230 nan 0.000 0.483 207 R N 5.625 126.200 120.500 0.125 0.000 2.265 207 R HA 0.521 4.860 4.340 -0.002 0.000 0.314 207 R C -0.863 175.499 176.300 0.103 0.000 1.053 207 R CA -0.002 56.166 56.100 0.113 0.000 0.931 207 R CB 0.494 30.871 30.300 0.128 0.000 1.024 207 R HN 0.615 nan 8.270 nan 0.000 0.457 208 I N 5.073 125.692 120.570 0.082 0.000 2.354 208 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 208 I C -0.351 175.822 176.117 0.094 0.000 1.007 208 I CA -0.474 60.838 61.300 0.021 0.000 1.167 208 I CB 0.821 38.749 38.000 -0.120 0.000 1.320 208 I HN 0.255 nan 8.210 nan 0.000 0.458 209 L N 5.398 126.680 121.223 0.097 0.000 2.379 209 L HA 0.401 4.740 4.340 -0.002 0.000 0.269 209 L C -0.613 176.479 176.870 0.369 0.000 1.084 209 L CA -0.910 54.041 54.840 0.185 0.000 0.802 209 L CB 0.908 43.043 42.059 0.127 0.000 1.175 209 L HN 0.453 nan 8.230 nan 0.000 0.448 210 Y N 0.441 120.921 120.300 0.301 0.000 2.350 210 Y HA 0.448 4.997 4.550 -0.002 0.000 0.340 210 Y C 0.750 176.854 175.900 0.340 0.000 1.006 210 Y CA -0.745 57.610 58.100 0.425 0.000 1.166 210 Y CB 1.615 40.281 38.460 0.342 0.000 1.168 210 Y HN 0.585 nan 8.280 nan 0.000 0.502 211 G N 3.873 112.430 108.800 -0.404 0.000 3.575 211 G HA2 0.310 4.269 3.960 -0.002 0.000 0.273 211 G HA3 0.310 4.269 3.960 -0.002 0.000 0.273 211 G C 0.489 175.030 174.900 -0.599 0.000 1.053 211 G CA 0.166 45.045 45.100 -0.369 0.000 0.803 211 G HN 0.991 nan 8.290 nan 0.000 0.528 212 G N 0.149 108.182 108.800 -1.278 0.000 2.509 212 G HA2 0.398 4.357 3.960 -0.002 0.000 0.269 212 G HA3 0.398 4.357 3.960 -0.002 0.000 0.269 212 G C -0.114 174.665 174.900 -0.202 0.000 1.416 212 G CA -0.258 44.374 45.100 -0.780 0.000 1.052 212 G HN 0.147 nan 8.290 nan 0.000 0.542 213 S N -0.890 114.820 115.700 0.016 0.000 2.448 213 S HA 0.400 4.869 4.470 -0.002 0.000 0.279 213 S C -0.536 174.146 174.600 0.136 0.000 1.195 213 S CA -0.266 57.968 58.200 0.057 0.000 1.051 213 S CB 0.859 64.072 63.200 0.021 0.000 0.948 213 S HN 0.544 nan 8.310 nan 0.000 0.493 214 V N 5.762 125.719 119.914 0.072 0.000 2.577 214 V HA 0.665 4.784 4.120 -0.002 0.000 0.303 214 V C -1.091 174.981 176.094 -0.037 0.000 1.042 214 V CA -0.734 61.557 62.300 -0.015 0.000 0.872 214 V CB 1.811 33.544 31.823 -0.150 0.000 0.998 214 V HN 1.021 nan 8.190 nan 0.000 0.423 215 N N 3.967 122.631 118.700 -0.061 0.000 2.629 215 N HA 0.598 5.336 4.740 -0.002 0.000 0.279 215 N C 0.967 176.432 175.510 -0.075 0.000 1.344 215 N CA -0.217 52.813 53.050 -0.034 0.000 0.789 215 N CB 1.457 39.941 38.487 -0.005 0.000 1.508 215 N HN 0.501 nan 8.380 nan 0.000 0.516 216 G N -0.034 108.740 108.800 -0.042 0.000 2.503 216 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.221 216 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.221 216 G C 0.967 175.834 174.900 -0.054 0.000 1.131 216 G CA 1.150 46.219 45.100 -0.052 0.000 0.756 216 G HN 0.584 nan 8.290 nan 0.000 0.572 217 K N 1.357 121.736 120.400 -0.036 0.000 2.057 217 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 217 K C 1.990 178.572 176.600 -0.030 0.000 1.049 217 K CA 1.563 57.835 56.287 -0.025 0.000 0.931 217 K CB -0.193 32.300 32.500 -0.011 0.000 0.714 217 K HN 0.589 nan 8.250 nan 0.000 0.440 218 N N -0.666 118.008 118.700 -0.045 0.000 2.184 218 N HA 0.200 4.939 4.740 -0.002 0.000 0.206 218 N C 1.282 176.757 175.510 -0.059 0.000 1.151 218 N CA 0.570 53.597 53.050 -0.038 0.000 0.878 218 N CB 0.010 38.481 38.487 -0.027 0.000 1.014 218 N HN 0.048 nan 8.380 nan 0.000 0.512 219 A N 1.942 124.680 122.820 -0.136 0.000 1.873 219 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 219 A C 2.327 179.952 177.584 0.068 0.000 1.193 219 A CA 1.592 53.482 52.037 -0.245 0.000 0.629 219 A CB -0.731 18.031 19.000 -0.397 0.000 0.826 219 A HN 0.293 nan 8.150 nan 0.000 0.447 220 R N -0.950 119.578 120.500 0.046 0.000 2.096 220 R HA -0.154 4.185 4.340 -0.002 0.000 0.240 220 R C 2.611 178.984 176.300 0.123 0.000 1.139 220 R CA 2.226 58.383 56.100 0.095 0.000 0.952 220 R CB -0.755 29.564 30.300 0.032 0.000 0.854 220 R HN 0.824 nan 8.270 nan 0.000 0.436 221 T N -0.768 113.825 114.554 0.065 0.000 2.746 221 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 221 T C 1.990 176.717 174.700 0.045 0.000 1.039 221 T CA 0.991 63.116 62.100 0.041 0.000 1.142 221 T CB -0.328 68.545 68.868 0.008 0.000 0.866 221 T HN 0.132 nan 8.240 nan 0.000 0.444 222 L N -0.892 120.381 121.223 0.084 0.000 2.027 222 L HA 0.030 4.368 4.340 -0.002 0.000 0.206 222 L C 2.641 179.596 176.870 0.142 0.000 1.074 222 L CA 1.615 56.504 54.840 0.082 0.000 0.745 222 L CB -0.612 41.569 42.059 0.204 0.000 0.898 222 L HN 0.220 nan 8.230 nan 0.000 0.433 223 Y N 0.634 121.058 120.300 0.207 0.000 2.315 223 Y HA -0.303 4.246 4.550 -0.002 0.000 0.288 223 Y C 2.663 178.570 175.900 0.011 0.000 1.154 223 Y CA 1.450 59.611 58.100 0.101 0.000 1.229 223 Y CB -0.153 38.409 38.460 0.169 0.000 0.980 223 Y HN 0.226 nan 8.280 nan 0.000 0.540 224 Q N -0.118 119.697 119.800 0.025 0.000 2.197 224 Q HA -0.202 4.137 4.340 -0.002 0.000 0.207 224 Q C 0.338 176.266 176.000 -0.119 0.000 0.984 224 Q CA 0.837 56.620 55.803 -0.034 0.000 0.869 224 Q CB -0.107 28.627 28.738 -0.007 0.000 0.906 224 Q HN 0.475 nan 8.270 nan 0.000 0.426 225 Q N 0.494 120.199 119.800 -0.157 0.000 2.311 225 Q HA -0.017 4.322 4.340 -0.002 0.000 0.272 225 Q C 0.675 176.548 176.000 -0.211 0.000 1.012 225 Q CA 0.183 55.883 55.803 -0.172 0.000 0.891 225 Q CB 0.693 29.325 28.738 -0.177 0.000 1.201 225 Q HN 0.257 nan 8.270 nan 0.000 0.391 226 R N 2.473 122.886 120.500 -0.144 0.000 2.159 226 R HA -0.219 4.120 4.340 -0.002 0.000 0.249 226 R C 0.117 176.344 176.300 -0.121 0.000 1.136 226 R CA 2.034 58.062 56.100 -0.121 0.000 0.951 226 R CB 0.253 30.509 30.300 -0.073 0.000 0.876 226 R HN 0.633 nan 8.270 nan 0.000 0.440 227 D N 0.065 120.413 120.400 -0.086 0.000 2.388 227 D HA 0.090 4.729 4.640 -0.002 0.000 0.221 227 D C -0.626 175.724 176.300 0.083 0.000 1.133 227 D CA 0.090 54.089 54.000 -0.001 0.000 0.831 227 D CB 0.755 41.592 40.800 0.061 0.000 0.962 227 D HN -0.014 nan 8.370 nan 0.000 0.502 228 V N 1.565 121.415 119.914 -0.106 0.000 2.364 228 V HA 0.167 4.286 4.120 -0.002 0.000 0.272 228 V C 0.666 176.629 176.094 -0.217 0.000 1.036 228 V CA -0.444 61.776 62.300 -0.133 0.000 0.880 228 V CB 1.160 32.788 31.823 -0.325 0.000 0.991 228 V HN -0.013 nan 8.190 nan 0.000 0.460 229 N N 3.486 122.179 118.700 -0.012 0.000 2.238 229 N HA 0.509 5.248 4.740 -0.002 0.000 0.222 229 N C 0.517 176.094 175.510 0.111 0.000 1.133 229 N CA 0.393 53.481 53.050 0.064 0.000 0.854 229 N CB 0.942 39.480 38.487 0.085 0.000 1.041 229 N HN 0.957 nan 8.380 nan 0.000 0.510 230 G N 0.033 108.766 108.800 -0.112 0.000 2.334 230 G HA2 0.074 4.033 3.960 -0.002 0.000 0.315 230 G HA3 0.074 4.033 3.960 -0.002 0.000 0.315 230 G C -1.873 172.557 174.900 -0.782 0.000 1.284 230 G CA -1.075 43.774 45.100 -0.417 0.000 0.985 230 G HN 0.032 nan 8.290 nan 0.000 0.504 231 F N -0.967 119.108 119.950 0.209 0.000 2.588 231 F HA 0.720 5.245 4.527 -0.002 0.000 0.310 231 F C -0.137 175.755 175.800 0.154 0.000 1.082 231 F CA -0.943 57.185 58.000 0.212 0.000 0.929 231 F CB 2.185 41.311 39.000 0.209 0.000 1.254 231 F HN 0.477 nan 8.300 nan 0.000 0.455 232 L N 3.717 125.115 121.223 0.292 0.000 2.283 232 L HA 0.657 4.996 4.340 -0.002 0.000 0.281 232 L C -1.071 175.912 176.870 0.189 0.000 1.033 232 L CA -0.485 54.467 54.840 0.188 0.000 0.848 232 L CB 0.532 42.662 42.059 0.118 0.000 1.226 232 L HN 0.385 nan 8.230 nan 0.000 0.429 233 V N 5.619 125.654 119.914 0.200 0.000 2.439 233 V HA 0.615 4.734 4.120 -0.002 0.000 0.282 233 V C 1.005 177.153 176.094 0.090 0.000 1.039 233 V CA 0.159 62.561 62.300 0.171 0.000 0.913 233 V CB 0.746 32.735 31.823 0.276 0.000 0.983 233 V HN 0.848 nan 8.190 nan 0.000 0.460 234 G N 3.148 111.996 108.800 0.080 0.000 2.672 234 G HA2 0.257 4.216 3.960 -0.002 0.000 0.200 234 G HA3 0.257 4.216 3.960 -0.002 0.000 0.200 234 G C 1.403 176.348 174.900 0.075 0.000 1.819 234 G CA 0.541 45.679 45.100 0.065 0.000 0.902 234 G HN 0.899 nan 8.290 nan 0.000 0.512 235 G N 0.870 109.705 108.800 0.059 0.000 2.476 235 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.218 235 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.218 235 G C 1.990 176.933 174.900 0.071 0.000 1.164 235 G CA 1.888 47.020 45.100 0.052 0.000 0.768 235 G HN 0.846 nan 8.290 nan 0.000 0.560 236 A N 1.009 123.884 122.820 0.091 0.000 2.125 236 A HA 0.051 4.370 4.320 -0.002 0.000 0.219 236 A C 2.615 180.318 177.584 0.198 0.000 1.156 236 A CA 2.176 54.292 52.037 0.132 0.000 0.671 236 A CB -0.520 18.559 19.000 0.132 0.000 0.794 236 A HN 0.765 nan 8.150 nan 0.000 0.459 237 S N -0.959 114.831 115.700 0.150 0.000 2.481 237 S HA 0.016 4.485 4.470 -0.002 0.000 0.231 237 S C 1.367 176.115 174.600 0.247 0.000 0.996 237 S CA 0.780 59.019 58.200 0.064 0.000 0.942 237 S CB -0.217 62.916 63.200 -0.111 0.000 0.768 237 S HN 0.230 nan 8.310 nan 0.000 0.520 238 L N 0.856 122.146 121.223 0.112 0.000 2.554 238 L HA 0.408 4.747 4.340 -0.002 0.000 0.226 238 L C 0.393 177.235 176.870 -0.047 0.000 1.137 238 L CA 0.899 55.681 54.840 -0.098 0.000 0.863 238 L CB -1.040 40.931 42.059 -0.146 0.000 0.985 238 L HN 0.350 nan 8.230 nan 0.000 0.451 239 K N -0.724 119.732 120.400 0.093 0.000 2.166 239 K HA 0.345 4.664 4.320 -0.002 0.000 0.245 239 K C -1.621 175.118 176.600 0.232 0.000 0.967 239 K CA -1.804 54.548 56.287 0.108 0.000 0.863 239 K CB 0.662 33.219 32.500 0.095 0.000 1.107 239 K HN -0.366 nan 8.250 nan 0.000 0.436 240 P HA -0.245 nan 4.420 nan 0.000 0.218 240 P C 0.835 178.284 177.300 0.247 0.000 1.146 240 P CA 1.207 64.431 63.100 0.206 0.000 0.813 240 P CB 0.221 31.984 31.700 0.105 0.000 0.778 241 E N -1.191 119.127 120.200 0.198 0.000 2.331 241 E HA -0.223 4.126 4.350 -0.002 0.000 0.199 241 E C 1.631 178.343 176.600 0.187 0.000 1.008 241 E CA 0.513 57.006 56.400 0.154 0.000 0.843 241 E CB -0.783 28.986 29.700 0.115 0.000 0.761 241 E HN 0.117 nan 8.360 nan 0.000 0.507 242 F N 0.469 120.503 119.950 0.140 0.000 2.202 242 F HA -0.152 4.374 4.527 -0.002 0.000 0.301 242 F C 1.785 177.599 175.800 0.023 0.000 1.082 242 F CA 1.049 59.109 58.000 0.101 0.000 1.313 242 F CB -0.146 38.982 39.000 0.214 0.000 1.024 242 F HN -0.053 nan 8.300 nan 0.000 0.495 243 V N 0.051 119.977 119.914 0.020 0.000 2.809 243 V HA -0.222 3.897 4.120 -0.002 0.000 0.256 243 V C 1.851 177.873 176.094 -0.119 0.000 1.080 243 V CA 1.902 64.149 62.300 -0.089 0.000 1.102 243 V CB -0.597 31.282 31.823 0.092 0.000 0.705 243 V HN 0.259 nan 8.190 nan 0.000 0.475 244 D N 0.063 120.420 120.400 -0.072 0.000 2.194 244 D HA -0.026 4.613 4.640 -0.002 0.000 0.204 244 D C 2.062 178.277 176.300 -0.141 0.000 0.964 244 D CA 1.038 54.992 54.000 -0.076 0.000 0.846 244 D CB 0.041 40.822 40.800 -0.033 0.000 0.962 244 D HN 0.399 nan 8.370 nan 0.000 0.490 245 I N 0.949 121.389 120.570 -0.216 0.000 2.252 245 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 245 I C 2.430 178.389 176.117 -0.264 0.000 1.102 245 I CA 0.682 61.818 61.300 -0.273 0.000 1.385 245 I CB -0.179 37.651 38.000 -0.283 0.000 1.064 245 I HN -0.074 nan 8.210 nan 0.000 0.414 246 I N 0.847 121.151 120.570 -0.443 0.000 2.127 246 I HA -0.329 3.839 4.170 -0.002 0.000 0.241 246 I C 2.531 178.570 176.117 -0.131 0.000 1.075 246 I CA 1.653 62.738 61.300 -0.359 0.000 1.334 246 I CB -0.477 37.244 38.000 -0.465 0.000 1.040 246 I HN 0.143 nan 8.210 nan 0.000 0.405 247 K N 0.927 121.261 120.400 -0.111 0.000 2.113 247 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 247 K C 2.055 178.568 176.600 -0.146 0.000 1.047 247 K CA 1.557 57.803 56.287 -0.069 0.000 0.928 247 K CB -0.316 32.147 32.500 -0.061 0.000 0.716 247 K HN 0.366 nan 8.250 nan 0.000 0.446 248 A N 0.572 123.314 122.820 -0.130 0.000 2.225 248 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 248 A C 1.837 179.250 177.584 -0.285 0.000 1.164 248 A CA 1.804 53.772 52.037 -0.114 0.000 0.710 248 A CB -0.770 18.218 19.000 -0.020 0.000 0.780 248 A HN 0.477 nan 8.150 nan 0.000 0.473 249 T N -1.651 112.634 114.554 -0.450 0.000 3.107 249 T HA 0.158 4.507 4.350 -0.002 0.000 0.249 249 T C 0.928 175.147 174.700 -0.802 0.000 1.096 249 T CA 0.193 61.694 62.100 -0.998 0.000 1.012 249 T CB -0.423 68.169 68.868 -0.459 0.000 0.977 249 T HN 0.764 nan 8.240 nan 0.000 0.527 250 Q N 0.000 119.342 119.800 -0.763 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.263 55.803 -0.899 0.000 1.022 250 Q CB 0.000 28.195 28.738 -0.905 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481