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 2j7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLD PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEXX DATA SEQUENCE XXXQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.397 177.584 -0.311 0.000 1.274 1 A CA 0.000 51.737 52.037 -0.500 0.000 0.836 1 A CB 0.000 18.223 19.000 -1.295 0.000 0.831 2 V N 3.191 122.949 119.914 -0.260 0.000 2.555 2 V HA 0.547 4.667 4.120 0.001 0.000 0.286 2 V C 0.453 176.517 176.094 -0.050 0.000 1.044 2 V CA 0.606 62.847 62.300 -0.099 0.000 1.026 2 V CB 0.862 32.673 31.823 -0.021 0.000 0.981 2 V HN 0.874 nan 8.190 nan 0.000 0.480 3 S N 5.064 120.751 115.700 -0.021 0.000 2.632 3 S HA 0.793 5.264 4.470 0.001 0.000 0.289 3 S C -0.894 173.724 174.600 0.028 0.000 1.115 3 S CA -0.885 57.315 58.200 0.000 0.000 0.889 3 S CB 1.877 65.069 63.200 -0.012 0.000 1.116 3 S HN 0.479 nan 8.310 nan 0.000 0.486 4 L N 0.865 122.113 121.223 0.041 0.000 2.365 4 L HA 0.475 4.816 4.340 0.001 0.000 0.267 4 L C 0.455 177.340 176.870 0.026 0.000 1.033 4 L CA -0.671 54.200 54.840 0.052 0.000 0.802 4 L CB 1.445 43.556 42.059 0.087 0.000 1.267 4 L HN 1.028 nan 8.230 nan 0.000 0.457 5 D N 0.528 120.935 120.400 0.011 0.000 2.339 5 D HA 0.019 4.660 4.640 0.001 0.000 0.217 5 D C 0.098 176.408 176.300 0.015 0.000 1.050 5 D CA -0.040 53.964 54.000 0.007 0.000 0.856 5 D CB 0.435 41.233 40.800 -0.003 0.000 0.922 5 D HN 0.502 nan 8.370 nan 0.000 0.518 6 R N -1.619 118.894 120.500 0.021 0.000 2.690 6 R HA 0.346 4.686 4.340 0.001 0.000 0.269 6 R C -0.246 176.082 176.300 0.047 0.000 1.037 6 R CA -0.604 55.518 56.100 0.037 0.000 0.877 6 R CB -0.123 30.200 30.300 0.039 0.000 1.255 6 R HN -0.149 nan 8.270 nan 0.000 0.467 7 T N -1.753 112.836 114.554 0.060 0.000 3.086 7 T HA 0.219 4.570 4.350 0.001 0.000 0.250 7 T C 0.376 175.121 174.700 0.074 0.000 1.074 7 T CA -0.166 61.974 62.100 0.066 0.000 0.988 7 T CB -0.363 68.544 68.868 0.065 0.000 0.988 7 T HN 0.739 nan 8.240 nan 0.000 0.530 8 R N -0.788 119.756 120.500 0.074 0.000 2.753 8 R HA 0.718 5.058 4.340 0.001 0.000 0.272 8 R C -2.242 174.108 176.300 0.083 0.000 1.034 8 R CA -1.078 55.069 56.100 0.080 0.000 0.869 8 R CB 0.591 30.980 30.300 0.148 0.000 1.264 8 R HN 0.125 nan 8.270 nan 0.000 0.481 9 A N 1.249 124.118 122.820 0.082 0.000 2.556 9 A HA 0.754 5.075 4.320 0.001 0.000 0.294 9 A C -1.402 176.305 177.584 0.205 0.000 1.091 9 A CA -0.764 51.333 52.037 0.100 0.000 0.704 9 A CB 2.413 21.423 19.000 0.016 0.000 1.300 9 A HN 0.396 nan 8.150 nan 0.000 0.406 10 V N 0.852 120.888 119.914 0.202 0.000 2.531 10 V HA 0.464 4.585 4.120 0.001 0.000 0.301 10 V C -1.112 175.109 176.094 0.213 0.000 1.034 10 V CA -0.286 62.173 62.300 0.265 0.000 0.865 10 V CB 1.505 33.445 31.823 0.194 0.000 0.995 10 V HN 0.800 nan 8.190 nan 0.000 0.424 11 F N 3.693 123.725 119.950 0.136 0.000 2.391 11 F HA 0.437 4.965 4.527 0.001 0.000 0.359 11 F C 0.518 176.350 175.800 0.055 0.000 1.122 11 F CA -0.479 57.589 58.000 0.113 0.000 1.120 11 F CB 0.893 40.011 39.000 0.196 0.000 1.142 11 F HN 0.596 nan 8.300 nan 0.000 0.483 12 D N 4.726 124.921 120.400 -0.341 0.000 2.348 12 D HA 0.093 4.733 4.640 0.001 0.000 0.259 12 D C 1.444 177.649 176.300 -0.158 0.000 1.296 12 D CA 0.413 54.278 54.000 -0.225 0.000 0.931 12 D CB 1.288 41.951 40.800 -0.227 0.000 1.067 12 D HN 0.816 nan 8.370 nan 0.000 0.503 13 G N 2.592 111.352 108.800 -0.067 0.000 2.499 13 G HA2 -0.270 3.691 3.960 0.001 0.000 0.221 13 G HA3 -0.270 3.691 3.960 0.001 0.000 0.221 13 G C 1.338 176.317 174.900 0.132 0.000 1.109 13 G CA 1.039 46.174 45.100 0.057 0.000 0.749 13 G HN 0.547 nan 8.290 nan 0.000 0.568 14 S N -0.609 115.102 115.700 0.019 0.000 2.603 14 S HA 0.196 4.667 4.470 0.001 0.000 0.220 14 S C 0.492 175.103 174.600 0.019 0.000 0.967 14 S CA -0.008 58.206 58.200 0.024 0.000 0.920 14 S CB 0.279 63.473 63.200 -0.009 0.000 0.773 14 S HN 0.299 nan 8.310 nan 0.000 0.529 15 E N 0.702 120.900 120.200 -0.004 0.000 2.263 15 E HA 0.406 4.757 4.350 0.001 0.000 0.264 15 E C 0.049 176.712 176.600 0.105 0.000 0.923 15 E CA -0.828 55.553 56.400 -0.031 0.000 0.802 15 E CB 1.219 30.803 29.700 -0.193 0.000 1.228 15 E HN -0.040 nan 8.360 nan 0.000 0.417 16 K N 0.166 120.632 120.400 0.110 0.000 2.243 16 K HA 0.070 4.390 4.320 0.001 0.000 0.201 16 K C 0.781 177.567 176.600 0.309 0.000 1.051 16 K CA 0.533 56.936 56.287 0.194 0.000 0.970 16 K CB 0.291 32.856 32.500 0.108 0.000 0.755 16 K HN 0.602 nan 8.250 nan 0.000 0.465 17 S N -0.812 115.009 115.700 0.201 0.000 2.636 17 S HA 0.650 5.121 4.470 0.001 0.000 0.268 17 S C -0.566 174.040 174.600 0.010 0.000 1.159 17 S CA -1.061 57.286 58.200 0.244 0.000 0.815 17 S CB 1.916 65.212 63.200 0.160 0.000 1.130 17 S HN 0.141 nan 8.310 nan 0.000 0.471 18 M N -0.361 119.283 119.600 0.073 0.000 2.924 18 M HA 0.820 5.301 4.480 0.001 0.000 0.271 18 M C -1.542 174.768 176.300 0.017 0.000 1.280 18 M CA -0.667 54.614 55.300 -0.032 0.000 0.813 18 M CB 1.612 34.131 32.600 -0.135 0.000 1.658 18 M HN 1.003 nan 8.290 nan 0.000 0.467 19 T N -0.171 114.371 114.554 -0.020 0.000 2.909 19 T HA 0.773 5.123 4.350 0.001 0.000 0.299 19 T C -1.158 173.503 174.700 -0.064 0.000 1.073 19 T CA -0.823 61.260 62.100 -0.028 0.000 0.999 19 T CB 1.790 70.650 68.868 -0.013 0.000 1.098 19 T HN 0.755 nan 8.240 nan 0.000 0.477 20 L N 1.842 123.006 121.223 -0.100 0.000 2.362 20 L HA 0.551 4.891 4.340 0.001 0.000 0.275 20 L C -0.851 175.976 176.870 -0.071 0.000 0.998 20 L CA -1.168 53.591 54.840 -0.135 0.000 0.820 20 L CB 1.897 43.764 42.059 -0.320 0.000 1.270 20 L HN 0.641 nan 8.230 nan 0.000 0.415 21 D N 3.755 124.129 120.400 -0.042 0.000 2.304 21 D HA 0.533 5.174 4.640 0.001 0.000 0.250 21 D C -0.200 176.103 176.300 0.005 0.000 1.107 21 D CA 0.140 54.134 54.000 -0.011 0.000 0.885 21 D CB 1.748 42.543 40.800 -0.007 0.000 1.192 21 D HN 0.403 nan 8.370 nan 0.000 0.436 22 I N -1.630 118.955 120.570 0.024 0.000 2.785 22 I HA 0.729 4.900 4.170 0.001 0.000 0.302 22 I C -0.469 175.664 176.117 0.027 0.000 1.069 22 I CA -0.893 60.430 61.300 0.038 0.000 1.045 22 I CB 2.357 40.398 38.000 0.069 0.000 1.236 22 I HN 0.277 nan 8.210 nan 0.000 0.429 23 S N 2.093 117.804 115.700 0.018 0.000 2.556 23 S HA 0.466 4.937 4.470 0.001 0.000 0.271 23 S C -1.230 173.363 174.600 -0.010 0.000 1.135 23 S CA -0.848 57.357 58.200 0.008 0.000 0.858 23 S CB 1.713 64.914 63.200 0.002 0.000 1.114 23 S HN 0.803 nan 8.310 nan 0.000 0.468 24 N N 1.233 119.927 118.700 -0.009 0.000 2.678 24 N HA 0.281 5.022 4.740 0.001 0.000 0.231 24 N C 0.005 175.486 175.510 -0.047 0.000 1.038 24 N CA -0.551 52.476 53.050 -0.039 0.000 0.932 24 N CB 0.452 38.950 38.487 0.018 0.000 1.176 24 N HN 0.588 nan 8.380 nan 0.000 0.511 25 D N 0.312 120.666 120.400 -0.077 0.000 2.384 25 D HA -0.145 4.495 4.640 0.001 0.000 0.222 25 D C -0.091 176.178 176.300 -0.052 0.000 0.976 25 D CA 0.688 54.654 54.000 -0.057 0.000 0.915 25 D CB -0.012 40.751 40.800 -0.062 0.000 0.896 25 D HN 0.461 nan 8.370 nan 0.000 0.523 26 N N 1.714 120.371 118.700 -0.072 0.000 2.406 26 N HA -0.027 4.714 4.740 0.001 0.000 0.251 26 N C 0.496 176.025 175.510 0.032 0.000 1.069 26 N CA -0.125 52.915 53.050 -0.017 0.000 0.947 26 N CB 0.665 39.151 38.487 -0.002 0.000 1.111 26 N HN -0.203 nan 8.380 nan 0.000 0.497 27 K N 2.268 122.685 120.400 0.028 0.000 2.437 27 K HA 0.110 4.431 4.320 0.001 0.000 0.198 27 K C 0.244 176.869 176.600 0.041 0.000 1.024 27 K CA 0.234 56.540 56.287 0.032 0.000 1.148 27 K CB 0.604 33.116 32.500 0.020 0.000 0.860 27 K HN 0.589 nan 8.250 nan 0.000 0.515 28 Q N -0.270 119.565 119.800 0.058 0.000 2.113 28 Q HA 0.333 4.674 4.340 0.001 0.000 0.225 28 Q C -0.140 175.903 176.000 0.071 0.000 0.786 28 Q CA 0.080 55.916 55.803 0.056 0.000 0.989 28 Q CB 1.324 30.090 28.738 0.048 0.000 1.174 28 Q HN 0.162 nan 8.270 nan 0.000 0.470 29 L N 1.495 122.785 121.223 0.112 0.000 2.465 29 L HA 0.505 4.845 4.340 0.001 0.000 0.257 29 L C -2.663 174.314 176.870 0.178 0.000 0.988 29 L CA -1.878 53.036 54.840 0.122 0.000 0.827 29 L CB 3.241 45.386 42.059 0.142 0.000 1.397 29 L HN -0.195 nan 8.230 nan 0.000 0.410 30 P HA 0.342 nan 4.420 nan 0.000 0.294 30 P C -1.797 175.550 177.300 0.078 0.000 1.294 30 P CA -0.346 62.818 63.100 0.107 0.000 0.827 30 P CB 1.343 33.066 31.700 0.038 0.000 0.992 31 Y N 0.653 120.966 120.300 0.022 0.000 2.602 31 Y HA 0.472 5.023 4.550 0.001 0.000 0.342 31 Y C 0.351 176.269 175.900 0.030 0.000 1.029 31 Y CA -0.930 57.185 58.100 0.025 0.000 1.080 31 Y CB 1.933 40.409 38.460 0.027 0.000 1.284 31 Y HN 0.131 nan 8.280 nan 0.000 0.485 32 L N 1.911 123.245 121.223 0.185 0.000 2.325 32 L HA 0.798 5.139 4.340 0.001 0.000 0.278 32 L C -0.531 176.429 176.870 0.151 0.000 1.023 32 L CA -1.153 53.764 54.840 0.128 0.000 0.811 32 L CB 1.622 43.727 42.059 0.077 0.000 1.249 32 L HN 0.699 nan 8.230 nan 0.000 0.431 33 A N 3.241 126.135 122.820 0.123 0.000 2.267 33 A HA 0.480 4.801 4.320 0.001 0.000 0.315 33 A C -0.624 177.032 177.584 0.120 0.000 1.297 33 A CA -0.405 51.702 52.037 0.118 0.000 0.865 33 A CB 0.979 20.043 19.000 0.106 0.000 1.165 33 A HN 0.735 nan 8.150 nan 0.000 0.513 34 Q N 1.965 121.847 119.800 0.137 0.000 2.293 34 Q HA 0.695 5.035 4.340 0.001 0.000 0.261 34 Q C -0.656 175.448 176.000 0.173 0.000 0.960 34 Q CA -0.458 55.457 55.803 0.187 0.000 0.882 34 Q CB 1.546 30.426 28.738 0.236 0.000 1.275 34 Q HN 0.920 nan 8.270 nan 0.000 0.445 35 A N 3.907 126.830 122.820 0.172 0.000 2.435 35 A HA 0.855 5.175 4.320 0.001 0.000 0.304 35 A C -1.955 175.712 177.584 0.137 0.000 1.064 35 A CA -0.600 51.398 52.037 -0.066 0.000 0.727 35 A CB 0.827 19.817 19.000 -0.017 0.000 1.284 35 A HN 0.863 nan 8.150 nan 0.000 0.415 36 W N 1.088 122.226 121.300 -0.270 0.000 3.059 36 W HA 0.714 5.374 4.660 0.001 0.000 0.329 36 W C -2.004 174.443 176.519 -0.120 0.000 1.246 36 W CA -0.882 56.384 57.345 -0.132 0.000 1.190 36 W CB 0.512 29.919 29.460 -0.089 0.000 1.423 36 W HN 0.477 nan 8.180 nan 0.000 0.571 37 I N 2.051 122.718 120.570 0.162 0.000 2.577 37 I HA 0.497 4.668 4.170 0.001 0.000 0.305 37 I C -0.076 176.199 176.117 0.263 0.000 0.986 37 I CA -1.114 60.266 61.300 0.133 0.000 1.189 37 I CB 1.365 39.428 38.000 0.106 0.000 1.355 37 I HN 0.664 nan 8.210 nan 0.000 0.476 38 E N 2.098 122.459 120.200 0.268 0.000 2.367 38 E HA 0.280 4.631 4.350 0.001 0.000 0.273 38 E C -0.948 175.863 176.600 0.352 0.000 0.903 38 E CA -0.849 55.720 56.400 0.282 0.000 0.764 38 E CB 2.176 32.006 29.700 0.216 0.000 1.252 38 E HN 0.633 nan 8.360 nan 0.000 0.446 39 N N 0.060 118.908 118.700 0.246 0.000 2.322 39 N HA -0.067 4.674 4.740 0.001 0.000 0.270 39 N C 0.799 176.356 175.510 0.078 0.000 1.286 39 N CA -0.126 52.995 53.050 0.117 0.000 0.948 39 N CB 0.190 38.714 38.487 0.061 0.000 1.164 39 N HN 0.664 nan 8.380 nan 0.000 0.551 40 E N -1.431 118.710 120.200 -0.098 0.000 2.204 40 E HA -0.194 4.157 4.350 0.001 0.000 0.195 40 E C 0.112 176.788 176.600 0.126 0.000 0.990 40 E CA 1.023 57.435 56.400 0.020 0.000 0.821 40 E CB -0.456 29.193 29.700 -0.086 0.000 0.750 40 E HN 0.465 nan 8.360 nan 0.000 0.477 41 N N 1.092 119.823 118.700 0.051 0.000 2.370 41 N HA -0.021 4.720 4.740 0.001 0.000 0.198 41 N C -0.403 175.096 175.510 -0.018 0.000 1.156 41 N CA 0.362 53.425 53.050 0.023 0.000 0.839 41 N CB 0.349 38.844 38.487 0.013 0.000 0.989 41 N HN 0.275 nan 8.380 nan 0.000 0.468 42 Q N -0.231 119.549 119.800 -0.032 0.000 2.487 42 Q HA -0.190 4.151 4.340 0.001 0.000 0.279 42 Q C -1.069 174.912 176.000 -0.030 0.000 1.228 42 Q CA 0.829 56.545 55.803 -0.145 0.000 0.873 42 Q CB -1.752 26.792 28.738 -0.323 0.000 1.260 42 Q HN 0.532 nan 8.270 nan 0.000 0.471 43 E N 0.762 120.982 120.200 0.033 0.000 2.179 43 E HA 0.364 4.715 4.350 0.001 0.000 0.275 43 E C -0.380 176.277 176.600 0.095 0.000 0.945 43 E CA -0.800 55.627 56.400 0.045 0.000 0.792 43 E CB 1.578 31.297 29.700 0.031 0.000 1.125 43 E HN 0.046 nan 8.360 nan 0.000 0.397 44 K N 3.439 123.894 120.400 0.091 0.000 2.448 44 K HA 0.116 4.436 4.320 0.001 0.000 0.278 44 K C -0.358 176.298 176.600 0.093 0.000 1.009 44 K CA 0.155 56.516 56.287 0.123 0.000 0.995 44 K CB 0.248 32.752 32.500 0.007 0.000 0.917 44 K HN 0.500 nan 8.250 nan 0.000 0.481 45 I N 3.843 124.489 120.570 0.128 0.000 2.478 45 I HA 0.227 4.398 4.170 0.001 0.000 0.287 45 I C 0.707 176.869 176.117 0.075 0.000 1.042 45 I CA -0.801 60.554 61.300 0.092 0.000 1.067 45 I CB 1.484 39.554 38.000 0.117 0.000 1.233 45 I HN 0.644 nan 8.210 nan 0.000 0.431 46 I N 1.820 122.413 120.570 0.039 0.000 2.867 46 I HA 0.125 4.296 4.170 0.001 0.000 0.265 46 I C 0.856 176.983 176.117 0.016 0.000 1.162 46 I CA 0.694 62.010 61.300 0.027 0.000 1.471 46 I CB 0.052 38.055 38.000 0.006 0.000 1.123 46 I HN 0.699 nan 8.210 nan 0.000 0.440 47 T N 0.035 114.593 114.554 0.008 0.000 3.390 47 T HA 0.711 5.062 4.350 0.001 0.000 0.351 47 T C 0.309 174.997 174.700 -0.019 0.000 1.759 47 T CA -0.068 62.029 62.100 -0.005 0.000 1.561 47 T CB 0.153 69.019 68.868 -0.004 0.000 1.011 47 T HN 0.862 nan 8.240 nan 0.000 0.689 48 G N 3.770 112.546 108.800 -0.040 0.000 2.756 48 G HA2 -0.082 3.879 3.960 0.001 0.000 0.678 48 G HA3 -0.082 3.879 3.960 0.001 0.000 0.678 48 G C -1.751 173.113 174.900 -0.060 0.000 1.349 48 G CA -0.411 44.641 45.100 -0.080 0.000 0.847 48 G HN 0.358 nan 8.290 nan 0.000 0.548 49 P HA 0.128 nan 4.420 nan 0.000 0.229 49 P C 0.510 177.589 177.300 -0.368 0.000 1.160 49 P CA 0.996 63.975 63.100 -0.202 0.000 0.777 49 P CB 0.245 31.837 31.700 -0.181 0.000 0.814 50 V N 1.314 120.945 119.914 -0.471 0.000 2.448 50 V HA 0.318 4.438 4.120 0.001 0.000 0.295 50 V C 0.190 176.106 176.094 -0.296 0.000 1.025 50 V CA -0.800 61.160 62.300 -0.567 0.000 0.859 50 V CB 1.871 33.120 31.823 -0.957 0.000 0.988 50 V HN -0.176 nan 8.190 nan 0.000 0.431 51 I N 3.690 124.139 120.570 -0.201 0.000 2.525 51 I HA 0.804 4.975 4.170 0.001 0.000 0.301 51 I C 0.262 176.372 176.117 -0.012 0.000 0.992 51 I CA -0.142 61.115 61.300 -0.073 0.000 1.162 51 I CB 1.933 39.908 38.000 -0.043 0.000 1.332 51 I HN 0.733 nan 8.210 nan 0.000 0.458 52 A N 4.101 126.956 122.820 0.058 0.000 2.330 52 A HA 0.823 5.144 4.320 0.001 0.000 0.313 52 A C -0.552 177.104 177.584 0.120 0.000 1.124 52 A CA -0.395 51.721 52.037 0.132 0.000 0.774 52 A CB 1.326 20.458 19.000 0.221 0.000 1.198 52 A HN 0.588 nan 8.150 nan 0.000 0.465 53 T N 3.662 118.284 114.554 0.114 0.000 2.923 53 T HA 0.703 5.053 4.350 0.001 0.000 0.311 53 T C -3.117 171.640 174.700 0.095 0.000 1.183 53 T CA -1.227 60.929 62.100 0.094 0.000 1.020 53 T CB 1.960 70.866 68.868 0.064 0.000 1.165 53 T HN 0.512 nan 8.240 nan 0.000 0.482 54 P HA 0.339 nan 4.420 nan 0.000 0.281 54 P C -2.140 175.220 177.300 0.101 0.000 1.249 54 P CA -1.418 61.730 63.100 0.081 0.000 0.810 54 P CB 1.001 32.742 31.700 0.067 0.000 1.008 55 P HA -0.075 nan 4.420 nan 0.000 0.216 55 P C 0.211 177.580 177.300 0.115 0.000 1.153 55 P CA 1.260 64.428 63.100 0.113 0.000 0.848 55 P CB 0.225 31.975 31.700 0.083 0.000 0.787 56 V N 0.337 120.303 119.914 0.086 0.000 2.841 56 V HA 0.431 4.552 4.120 0.001 0.000 0.310 56 V C -0.386 175.750 176.094 0.070 0.000 1.090 56 V CA -0.708 61.641 62.300 0.081 0.000 0.930 56 V CB 1.946 33.806 31.823 0.060 0.000 1.014 56 V HN 0.215 nan 8.190 nan 0.000 0.425 57 Q N 2.399 122.244 119.800 0.074 0.000 2.472 57 Q HA 0.677 5.017 4.340 0.001 0.000 0.281 57 Q C -1.193 174.848 176.000 0.068 0.000 0.997 57 Q CA -1.073 54.769 55.803 0.065 0.000 0.828 57 Q CB 2.753 31.532 28.738 0.068 0.000 1.443 57 Q HN 0.678 nan 8.270 nan 0.000 0.390 58 R N 1.364 121.899 120.500 0.058 0.000 2.474 58 R HA 0.624 4.965 4.340 0.001 0.000 0.295 58 R C -1.519 174.820 176.300 0.066 0.000 0.980 58 R CA -0.588 55.549 56.100 0.061 0.000 0.934 58 R CB 0.892 31.219 30.300 0.044 0.000 1.101 58 R HN 0.619 nan 8.270 nan 0.000 0.469 59 L N 4.061 125.334 121.223 0.083 0.000 2.372 59 L HA 0.312 4.653 4.340 0.001 0.000 0.273 59 L C -0.802 176.120 176.870 0.088 0.000 0.989 59 L CA -0.513 54.375 54.840 0.080 0.000 0.841 59 L CB 1.629 43.738 42.059 0.084 0.000 1.225 59 L HN 0.651 nan 8.230 nan 0.000 0.414 60 D N 4.127 124.566 120.400 0.065 0.000 2.368 60 D HA 0.149 4.790 4.640 0.001 0.000 0.240 60 D C -2.236 174.105 176.300 0.068 0.000 1.169 60 D CA -1.337 52.701 54.000 0.062 0.000 0.906 60 D CB 0.518 41.344 40.800 0.043 0.000 1.187 60 D HN 0.198 nan 8.370 nan 0.000 0.435 61 P HA -0.027 nan 4.420 nan 0.000 0.255 61 P C 0.733 178.060 177.300 0.045 0.000 1.151 61 P CA 1.256 64.397 63.100 0.068 0.000 0.767 61 P CB 0.061 31.796 31.700 0.059 0.000 0.736 62 G N 2.404 111.226 108.800 0.038 0.000 2.179 62 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 62 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 62 G C 0.510 175.424 174.900 0.022 0.000 0.977 62 G CA -0.042 45.071 45.100 0.023 0.000 0.641 62 G HN 0.841 nan 8.290 nan 0.000 0.533 63 A N -0.166 122.673 122.820 0.031 0.000 2.466 63 A HA 0.554 4.874 4.320 0.001 0.000 0.238 63 A C 0.622 178.221 177.584 0.025 0.000 1.074 63 A CA 0.589 52.645 52.037 0.031 0.000 0.774 63 A CB 0.334 19.358 19.000 0.041 0.000 1.015 63 A HN 0.331 nan 8.150 nan 0.000 0.498 64 K N 2.069 122.483 120.400 0.023 0.000 2.626 64 K HA 0.331 4.651 4.320 0.001 0.000 0.223 64 K C -0.236 176.378 176.600 0.023 0.000 0.992 64 K CA -0.161 56.138 56.287 0.020 0.000 1.024 64 K CB 1.269 33.777 32.500 0.013 0.000 1.225 64 K HN 0.665 nan 8.250 nan 0.000 0.498 65 S N 2.235 117.953 115.700 0.029 0.000 2.626 65 S HA 0.749 5.220 4.470 0.001 0.000 0.243 65 S C -0.505 174.113 174.600 0.031 0.000 1.116 65 S CA -0.206 58.014 58.200 0.032 0.000 1.089 65 S CB 0.495 63.720 63.200 0.043 0.000 1.180 65 S HN 0.552 nan 8.310 nan 0.000 0.523 66 M N -0.423 119.200 119.600 0.038 0.000 2.853 66 M HA 0.586 5.067 4.480 0.001 0.000 0.273 66 M C -2.100 174.231 176.300 0.051 0.000 1.128 66 M CA -0.789 54.531 55.300 0.034 0.000 0.814 66 M CB 1.115 33.724 32.600 0.014 0.000 1.667 66 M HN 0.158 nan 8.290 nan 0.000 0.519 67 V N 1.146 121.089 119.914 0.047 0.000 2.555 67 V HA 0.747 4.868 4.120 0.001 0.000 0.302 67 V C -0.585 175.530 176.094 0.035 0.000 1.038 67 V CA -0.552 61.796 62.300 0.081 0.000 0.887 67 V CB 1.884 33.821 31.823 0.191 0.000 0.991 67 V HN 0.878 nan 8.190 nan 0.000 0.434 68 R N 4.177 124.713 120.500 0.060 0.000 2.407 68 R HA 0.716 5.056 4.340 0.001 0.000 0.303 68 R C -1.545 174.800 176.300 0.075 0.000 0.981 68 R CA -0.597 55.535 56.100 0.053 0.000 0.905 68 R CB 1.066 31.398 30.300 0.054 0.000 1.099 68 R HN 0.696 nan 8.270 nan 0.000 0.459 69 L N 3.665 124.943 121.223 0.092 0.000 2.322 69 L HA 0.488 4.829 4.340 0.001 0.000 0.281 69 L C -0.274 176.712 176.870 0.193 0.000 1.014 69 L CA -0.600 54.308 54.840 0.113 0.000 0.815 69 L CB 1.899 44.038 42.059 0.133 0.000 1.247 69 L HN 0.840 nan 8.230 nan 0.000 0.421 70 S N 0.482 116.219 115.700 0.062 0.000 2.697 70 S HA 0.830 5.300 4.470 0.001 0.000 0.289 70 S C -0.480 174.040 174.600 -0.133 0.000 1.149 70 S CA -0.638 57.612 58.200 0.083 0.000 0.850 70 S CB 2.168 65.413 63.200 0.074 0.000 1.151 70 S HN 0.600 nan 8.310 nan 0.000 0.491 71 T N -0.907 113.595 114.554 -0.087 0.000 2.932 71 T HA 0.785 5.136 4.350 0.001 0.000 0.289 71 T C 0.228 174.869 174.700 -0.098 0.000 1.039 71 T CA -0.370 61.608 62.100 -0.203 0.000 1.024 71 T CB 1.146 69.883 68.868 -0.218 0.000 1.090 71 T HN 1.111 nan 8.240 nan 0.000 0.496 72 T N -1.375 113.106 114.554 -0.122 0.000 2.923 72 T HA 0.531 4.882 4.350 0.001 0.000 0.281 72 T C -1.626 173.044 174.700 -0.051 0.000 0.995 72 T CA -1.982 60.078 62.100 -0.067 0.000 0.985 72 T CB 1.063 69.891 68.868 -0.067 0.000 1.114 72 T HN 0.420 nan 8.240 nan 0.000 0.548 73 P HA -0.053 nan 4.420 nan 0.000 0.219 73 P C 0.514 177.802 177.300 -0.019 0.000 1.146 73 P CA 1.052 64.145 63.100 -0.012 0.000 0.808 73 P CB -0.082 31.616 31.700 -0.003 0.000 0.779 74 D N -0.652 119.728 120.400 -0.033 0.000 2.378 74 D HA -0.082 4.558 4.640 0.001 0.000 0.222 74 D C 1.627 177.895 176.300 -0.053 0.000 0.980 74 D CA 0.222 54.203 54.000 -0.032 0.000 0.907 74 D CB -0.856 39.926 40.800 -0.030 0.000 0.899 74 D HN 0.079 nan 8.370 nan 0.000 0.527 75 I N 0.519 121.033 120.570 -0.093 0.000 2.567 75 I HA -0.222 3.949 4.170 0.001 0.000 0.257 75 I C 1.925 177.999 176.117 -0.071 0.000 1.184 75 I CA 0.953 62.150 61.300 -0.171 0.000 1.451 75 I CB -0.387 37.462 38.000 -0.252 0.000 1.089 75 I HN -0.033 nan 8.210 nan 0.000 0.441 76 S N -0.678 115.018 115.700 -0.006 0.000 2.481 76 S HA -0.114 4.357 4.470 0.001 0.000 0.231 76 S C 1.811 176.433 174.600 0.036 0.000 0.996 76 S CA 0.543 58.766 58.200 0.039 0.000 0.942 76 S CB -0.556 62.665 63.200 0.036 0.000 0.768 76 S HN 0.498 nan 8.310 nan 0.000 0.520 77 K N 0.695 121.105 120.400 0.017 0.000 2.487 77 K HA 0.294 4.614 4.320 0.001 0.000 0.192 77 K C -0.000 176.620 176.600 0.035 0.000 1.027 77 K CA 0.058 56.359 56.287 0.022 0.000 1.054 77 K CB -0.143 32.364 32.500 0.013 0.000 0.824 77 K HN 0.428 nan 8.250 nan 0.000 0.510 78 L N 2.624 123.876 121.223 0.049 0.000 2.357 78 L HA 0.284 4.624 4.340 0.001 0.000 0.273 78 L C -1.968 174.967 176.870 0.108 0.000 1.080 78 L CA -2.486 52.404 54.840 0.083 0.000 0.803 78 L CB 0.356 42.479 42.059 0.107 0.000 1.174 78 L HN -0.078 nan 8.230 nan 0.000 0.443 79 P HA -0.056 nan 4.420 nan 0.000 0.266 79 P C -0.732 176.622 177.300 0.090 0.000 1.193 79 P CA -0.053 63.085 63.100 0.064 0.000 0.770 79 P CB 0.762 32.481 31.700 0.032 0.000 0.836 80 Q N 1.055 120.883 119.800 0.047 0.000 2.219 80 Q HA 0.046 4.387 4.340 0.001 0.000 0.209 80 Q C 0.343 176.318 176.000 -0.042 0.000 0.854 80 Q CA 0.465 56.288 55.803 0.033 0.000 0.960 80 Q CB 0.227 28.989 28.738 0.040 0.000 1.116 80 Q HN 0.610 nan 8.270 nan 0.000 0.500 81 D N -0.159 120.201 120.400 -0.066 0.000 2.538 81 D HA 0.100 4.740 4.640 0.001 0.000 0.231 81 D C 0.062 176.245 176.300 -0.196 0.000 1.229 81 D CA -0.301 53.625 54.000 -0.124 0.000 0.828 81 D CB 0.286 41.031 40.800 -0.092 0.000 1.035 81 D HN 0.136 nan 8.370 nan 0.000 0.495 82 R N -1.617 118.765 120.500 -0.197 0.000 2.739 82 R HA 0.373 4.714 4.340 0.001 0.000 0.266 82 R C -1.225 174.982 176.300 -0.156 0.000 1.044 82 R CA -0.845 55.099 56.100 -0.261 0.000 0.885 82 R CB 0.808 30.985 30.300 -0.205 0.000 1.260 82 R HN -0.212 nan 8.270 nan 0.000 0.477 83 E N 1.035 121.131 120.200 -0.174 0.000 2.404 83 E HA 0.227 4.578 4.350 0.001 0.000 0.261 83 E C -0.617 176.186 176.600 0.339 0.000 1.074 83 E CA 0.034 56.499 56.400 0.109 0.000 0.917 83 E CB 1.250 31.107 29.700 0.261 0.000 0.965 83 E HN 0.404 nan 8.360 nan 0.000 0.433 84 S N 1.445 117.423 115.700 0.463 0.000 2.513 84 S HA 0.387 4.858 4.470 0.001 0.000 0.299 84 S C -1.081 173.651 174.600 0.219 0.000 1.087 84 S CA -0.727 57.687 58.200 0.355 0.000 1.012 84 S CB 1.041 64.440 63.200 0.331 0.000 1.044 84 S HN 0.307 nan 8.310 nan 0.000 0.485 85 L N 3.437 124.565 121.223 -0.159 0.000 2.325 85 L HA 0.765 5.106 4.340 0.001 0.000 0.279 85 L C -1.538 174.844 176.870 -0.813 0.000 1.054 85 L CA 0.195 54.735 54.840 -0.499 0.000 0.804 85 L CB 0.227 41.897 42.059 -0.649 0.000 1.200 85 L HN 0.619 nan 8.230 nan 0.000 0.436 86 F N 2.893 122.624 119.950 -0.364 0.000 2.664 86 F HA 0.539 5.067 4.527 0.002 0.000 0.317 86 F C -1.242 174.308 175.800 -0.415 0.000 1.108 86 F CA -0.522 57.351 58.000 -0.213 0.000 0.957 86 F CB 1.647 40.585 39.000 -0.104 0.000 1.365 86 F HN 0.212 nan 8.300 nan 0.000 0.475 87 Y N 0.689 121.056 120.300 0.111 0.000 2.425 87 Y HA 0.474 5.025 4.550 0.001 0.000 0.344 87 Y C -1.030 174.878 175.900 0.013 0.000 0.969 87 Y CA -1.058 57.045 58.100 0.005 0.000 1.052 87 Y CB 1.956 40.388 38.460 -0.047 0.000 1.215 87 Y HN 0.417 nan 8.280 nan 0.000 0.451 88 F N 3.675 123.616 119.950 -0.015 0.000 2.415 88 F HA 0.559 5.087 4.527 0.001 0.000 0.348 88 F C -1.004 174.637 175.800 -0.265 0.000 1.119 88 F CA -0.795 57.126 58.000 -0.132 0.000 1.069 88 F CB 0.646 39.587 39.000 -0.098 0.000 1.124 88 F HN 0.496 nan 8.300 nan 0.000 0.472 89 N N 5.597 123.472 118.700 -1.375 0.000 2.314 89 N HA 0.593 5.334 4.740 0.001 0.000 0.294 89 N C -1.959 172.613 175.510 -1.563 0.000 1.029 89 N CA -0.631 51.547 53.050 -1.453 0.000 0.845 89 N CB 2.161 39.428 38.487 -2.033 0.000 1.321 89 N HN 0.592 nan 8.380 nan 0.000 0.481 90 L N 1.440 122.135 121.223 -0.879 0.000 2.376 90 L HA 0.592 4.933 4.340 0.001 0.000 0.275 90 L C -0.896 175.860 176.870 -0.191 0.000 0.987 90 L CA -0.531 54.033 54.840 -0.461 0.000 0.828 90 L CB 1.213 43.168 42.059 -0.172 0.000 1.249 90 L HN 0.608 nan 8.230 nan 0.000 0.409 91 R N 3.621 124.117 120.500 -0.007 0.000 2.670 91 R HA 0.628 4.968 4.340 0.001 0.000 0.289 91 R C -1.200 175.178 176.300 0.130 0.000 0.965 91 R CA -0.535 55.639 56.100 0.123 0.000 0.899 91 R CB 1.595 32.066 30.300 0.285 0.000 1.173 91 R HN 0.773 nan 8.270 nan 0.000 0.456 92 E N 4.769 125.049 120.200 0.133 0.000 2.202 92 E HA 0.391 4.742 4.350 0.001 0.000 0.272 92 E C -0.908 175.820 176.600 0.213 0.000 0.951 92 E CA -0.854 55.660 56.400 0.190 0.000 0.813 92 E CB 1.697 31.516 29.700 0.199 0.000 1.151 92 E HN 0.501 nan 8.360 nan 0.000 0.398 93 I N 3.335 124.033 120.570 0.212 0.000 2.448 93 I HA 0.285 4.456 4.170 0.001 0.000 0.281 93 I C -2.167 173.909 176.117 -0.068 0.000 1.027 93 I CA -2.554 58.797 61.300 0.086 0.000 1.111 93 I CB 1.765 39.791 38.000 0.044 0.000 1.236 93 I HN 0.456 nan 8.210 nan 0.000 0.452 94 P HA 0.245 nan 4.420 nan 0.000 0.275 94 P C -2.635 174.380 177.300 -0.474 0.000 1.270 94 P CA -1.367 61.234 63.100 -0.832 0.000 0.791 94 P CB -0.480 30.945 31.700 -0.458 0.000 1.089 95 P HA 0.098 nan 4.420 nan 0.000 0.268 95 P C 0.853 178.066 177.300 -0.144 0.000 1.205 95 P CA 0.017 62.981 63.100 -0.227 0.000 0.771 95 P CB 0.100 31.694 31.700 -0.177 0.000 0.858 96 R N 0.942 121.385 120.500 -0.096 0.000 2.395 96 R HA -0.019 4.322 4.340 0.001 0.000 0.202 96 R C 0.655 176.924 176.300 -0.051 0.000 1.088 96 R CA 0.751 56.813 56.100 -0.064 0.000 1.090 96 R CB -0.931 29.342 30.300 -0.046 0.000 0.876 96 R HN 0.219 nan 8.270 nan 0.000 0.477 97 S N 0.144 115.810 115.700 -0.057 0.000 2.474 97 S HA -0.054 4.417 4.470 0.001 0.000 0.235 97 S C 0.205 174.786 174.600 -0.033 0.000 0.997 97 S CA 0.873 59.049 58.200 -0.040 0.000 0.949 97 S CB 0.007 63.183 63.200 -0.040 0.000 0.766 97 S HN 0.425 nan 8.310 nan 0.000 0.517 105 I N 3.032 123.610 120.570 0.012 0.000 2.325 105 I HA 0.645 4.815 4.170 0.001 0.000 0.285 105 I C 0.214 176.365 176.117 0.057 0.000 1.128 105 I CA -0.159 61.156 61.300 0.026 0.000 1.261 105 I CB 0.939 38.941 38.000 0.004 0.000 1.529 105 I HN 0.600 nan 8.210 nan 0.000 0.557 106 A N 4.544 127.401 122.820 0.061 0.000 2.327 106 A HA 0.808 5.128 4.320 0.001 0.000 0.283 106 A C -0.366 177.271 177.584 0.089 0.000 1.127 106 A CA -0.327 51.749 52.037 0.065 0.000 0.810 106 A CB 0.495 19.526 19.000 0.050 0.000 1.066 106 A HN 0.385 nan 8.150 nan 0.000 0.492 107 L N 0.874 122.141 121.223 0.074 0.000 2.358 107 L HA 0.405 4.746 4.340 0.001 0.000 0.268 107 L C 1.428 178.313 176.870 0.024 0.000 1.032 107 L CA -0.123 54.751 54.840 0.057 0.000 0.805 107 L CB 0.838 42.907 42.059 0.016 0.000 1.253 107 L HN 0.725 nan 8.230 nan 0.000 0.452 108 Q N -0.262 119.538 119.800 0.000 0.000 2.204 108 Q HA 0.158 4.499 4.340 0.001 0.000 0.198 108 Q C 0.200 176.196 176.000 -0.007 0.000 0.946 108 Q CA 0.618 56.421 55.803 -0.000 0.000 0.859 108 Q CB 0.621 29.359 28.738 -0.000 0.000 0.946 108 Q HN 0.753 nan 8.270 nan 0.000 0.474 109 T N -0.518 114.017 114.554 -0.032 0.000 3.033 109 T HA 0.315 4.666 4.350 0.001 0.000 0.362 109 T C -2.111 172.556 174.700 -0.056 0.000 1.723 109 T CA -0.687 61.404 62.100 -0.015 0.000 1.110 109 T CB 1.254 70.138 68.868 0.025 0.000 1.515 109 T HN 0.006 nan 8.240 nan 0.000 0.484 110 K N 4.882 125.272 120.400 -0.017 0.000 2.502 110 K HA 0.725 5.046 4.320 0.001 0.000 0.254 110 K C -0.455 176.193 176.600 0.080 0.000 0.947 110 K CA -0.872 55.405 56.287 -0.017 0.000 0.834 110 K CB 0.661 33.145 32.500 -0.026 0.000 1.112 110 K HN 0.667 nan 8.250 nan 0.000 0.427 111 I N -0.180 120.463 120.570 0.121 0.000 2.797 111 I HA 0.515 4.686 4.170 0.001 0.000 0.307 111 I C -0.798 175.334 176.117 0.026 0.000 1.033 111 I CA -1.126 60.234 61.300 0.100 0.000 1.071 111 I CB 1.869 39.929 38.000 0.100 0.000 1.255 111 I HN 0.368 nan 8.210 nan 0.000 0.445 112 K N 2.881 123.191 120.400 -0.151 0.000 2.185 112 K HA 0.491 4.812 4.320 0.001 0.000 0.271 112 K C -1.121 175.168 176.600 -0.518 0.000 1.013 112 K CA -0.578 55.370 56.287 -0.565 0.000 0.943 112 K CB 1.372 33.403 32.500 -0.781 0.000 0.998 112 K HN 0.445 nan 8.250 nan 0.000 0.468 113 L N 4.015 124.873 121.223 -0.608 0.000 2.372 113 L HA 0.395 4.735 4.340 0.001 0.000 0.273 113 L C -1.669 175.027 176.870 -0.289 0.000 0.989 113 L CA -0.259 54.419 54.840 -0.270 0.000 0.841 113 L CB 0.567 42.621 42.059 -0.008 0.000 1.225 113 L HN 0.430 nan 8.230 nan 0.000 0.414 114 F N 5.071 125.086 119.950 0.109 0.000 2.405 114 F HA 0.308 4.836 4.527 0.001 0.000 0.355 114 F C -0.383 175.599 175.800 0.304 0.000 1.121 114 F CA -0.400 57.694 58.000 0.158 0.000 1.112 114 F CB 0.859 39.938 39.000 0.133 0.000 1.126 114 F HN 0.437 nan 8.300 nan 0.000 0.481 115 Y N 5.023 125.580 120.300 0.428 0.000 2.404 115 Y HA 0.361 4.912 4.550 0.001 0.000 0.344 115 Y C -0.098 175.991 175.900 0.316 0.000 0.995 115 Y CA -1.046 57.281 58.100 0.379 0.000 1.201 115 Y CB 0.401 39.083 38.460 0.370 0.000 1.151 115 Y HN 0.534 nan 8.280 nan 0.000 0.517 116 R N 8.798 129.143 120.500 -0.259 0.000 2.247 116 R HA 0.423 4.763 4.340 0.001 0.000 0.329 116 R C -2.817 173.164 176.300 -0.531 0.000 1.014 116 R CA -2.167 53.764 56.100 -0.282 0.000 0.907 116 R CB 0.635 30.902 30.300 -0.055 0.000 1.146 116 R HN 0.465 nan 8.270 nan 0.000 0.499 117 P HA -0.077 nan 4.420 nan 0.000 0.266 117 P C 0.036 177.230 177.300 -0.177 0.000 1.193 117 P CA 0.340 63.228 63.100 -0.352 0.000 0.770 117 P CB 0.872 32.490 31.700 -0.136 0.000 0.836 118 A N 3.793 126.565 122.820 -0.080 0.000 1.940 118 A HA -0.219 4.102 4.320 0.001 0.000 0.219 118 A C 2.168 179.726 177.584 -0.043 0.000 1.176 118 A CA 2.235 54.247 52.037 -0.042 0.000 0.631 118 A CB -1.692 17.309 19.000 0.001 0.000 0.814 118 A HN 0.569 nan 8.150 nan 0.000 0.446 119 A N 0.497 123.291 122.820 -0.043 0.000 1.948 119 A HA -0.134 4.186 4.320 0.001 0.000 0.220 119 A C 1.809 179.353 177.584 -0.067 0.000 1.177 119 A CA 1.658 53.667 52.037 -0.046 0.000 0.636 119 A CB -0.755 18.218 19.000 -0.046 0.000 0.815 119 A HN 1.129 nan 8.150 nan 0.000 0.449 120 I N -3.469 117.038 120.570 -0.106 0.000 3.856 120 I HA 0.318 4.489 4.170 0.001 0.000 0.333 120 I C 0.339 176.438 176.117 -0.030 0.000 1.525 120 I CA -0.599 60.631 61.300 -0.116 0.000 1.173 120 I CB -0.198 37.610 38.000 -0.320 0.000 1.175 120 I HN 0.066 nan 8.210 nan 0.000 0.424 121 K N 2.627 123.009 120.400 -0.031 0.000 2.494 121 K HA 0.078 4.398 4.320 0.001 0.000 0.273 121 K C 0.179 176.784 176.600 0.007 0.000 0.970 121 K CA 0.662 56.940 56.287 -0.014 0.000 0.963 121 K CB 0.573 33.060 32.500 -0.020 0.000 0.913 121 K HN 0.502 nan 8.250 nan 0.000 0.502 122 T N 1.149 115.699 114.554 -0.006 0.000 2.888 122 T HA 0.424 4.774 4.350 0.001 0.000 0.284 122 T C -0.377 174.348 174.700 0.042 0.000 1.017 122 T CA -1.151 60.947 62.100 -0.004 0.000 1.022 122 T CB 1.074 69.902 68.868 -0.068 0.000 1.013 122 T HN 0.686 nan 8.240 nan 0.000 0.465 123 R N 1.199 121.734 120.500 0.058 0.000 2.490 123 R HA 0.462 4.802 4.340 0.001 0.000 0.278 123 R C -2.823 173.530 176.300 0.088 0.000 1.069 123 R CA -1.888 54.247 56.100 0.059 0.000 1.080 123 R CB -0.786 29.542 30.300 0.046 0.000 1.030 123 R HN 0.320 nan 8.270 nan 0.000 0.491 124 P HA -0.112 nan 4.420 nan 0.000 0.260 124 P C -0.691 176.669 177.300 0.100 0.000 1.172 124 P CA 0.558 63.721 63.100 0.105 0.000 0.760 124 P CB 0.213 31.950 31.700 0.062 0.000 0.773 125 N N -0.556 118.232 118.700 0.146 0.000 2.850 125 N HA -0.201 4.540 4.740 0.001 0.000 0.249 125 N C 0.118 175.666 175.510 0.063 0.000 1.060 125 N CA 0.843 53.956 53.050 0.107 0.000 0.825 125 N CB -1.506 37.015 38.487 0.056 0.000 1.132 125 N HN 0.620 nan 8.380 nan 0.000 0.564 126 E N 0.948 121.201 120.200 0.088 0.000 2.338 126 E HA 0.355 4.706 4.350 0.001 0.000 0.272 126 E C -0.566 176.019 176.600 -0.025 0.000 1.029 126 E CA -0.351 56.098 56.400 0.082 0.000 0.872 126 E CB 0.915 30.713 29.700 0.163 0.000 1.015 126 E HN 0.046 nan 8.360 nan 0.000 0.417 127 V N 6.096 125.964 119.914 -0.076 0.000 2.495 127 V HA 0.248 4.369 4.120 0.001 0.000 0.298 127 V C -0.248 175.741 176.094 -0.176 0.000 1.031 127 V CA -0.458 61.665 62.300 -0.294 0.000 0.871 127 V CB 0.987 32.696 31.823 -0.190 0.000 0.988 127 V HN 0.972 nan 8.190 nan 0.000 0.432 128 W N 2.154 123.312 121.300 -0.236 0.000 2.413 128 W HA 0.325 4.985 4.660 0.001 0.000 0.288 128 W C 1.091 177.470 176.519 -0.234 0.000 0.958 128 W CA -0.282 56.933 57.345 -0.218 0.000 1.333 128 W CB -0.110 29.186 29.460 -0.273 0.000 1.002 128 W HN 0.436 nan 8.180 nan 0.000 0.562 129 Q N 1.890 121.236 119.800 -0.757 0.000 2.364 129 Q HA -0.114 4.227 4.340 0.001 0.000 0.207 129 Q C 1.093 176.904 176.000 -0.315 0.000 0.970 129 Q CA 1.903 57.325 55.803 -0.635 0.000 0.888 129 Q CB -0.542 27.330 28.738 -1.444 0.000 0.951 129 Q HN 0.534 nan 8.270 nan 0.000 0.469 130 D N -0.689 119.562 120.400 -0.248 0.000 2.352 130 D HA -0.127 4.513 4.640 0.001 0.000 0.232 130 D C 0.678 176.897 176.300 -0.135 0.000 1.055 130 D CA 0.371 54.279 54.000 -0.153 0.000 0.891 130 D CB -0.045 40.668 40.800 -0.145 0.000 0.897 130 D HN 0.261 nan 8.370 nan 0.000 0.529 131 Q N -0.101 119.662 119.800 -0.063 0.000 2.247 131 Q HA 0.249 4.589 4.340 0.001 0.000 0.204 131 Q C 0.142 176.153 176.000 0.018 0.000 0.872 131 Q CA -0.263 55.525 55.803 -0.024 0.000 0.951 131 Q CB 0.734 29.489 28.738 0.028 0.000 1.099 131 Q HN 0.369 nan 8.270 nan 0.000 0.501 132 L N 1.447 122.708 121.223 0.064 0.000 2.426 132 L HA 0.171 4.512 4.340 0.001 0.000 0.271 132 L C -0.142 176.856 176.870 0.212 0.000 1.169 132 L CA -0.114 54.815 54.840 0.148 0.000 0.836 132 L CB 0.544 42.724 42.059 0.203 0.000 1.112 132 L HN 0.078 nan 8.230 nan 0.000 0.465 133 I N 4.505 125.178 120.570 0.172 0.000 2.410 133 I HA 0.333 4.503 4.170 0.001 0.000 0.286 133 I C -0.047 176.175 176.117 0.176 0.000 1.009 133 I CA -0.424 60.983 61.300 0.180 0.000 1.111 133 I CB 1.519 39.578 38.000 0.097 0.000 1.262 133 I HN 0.435 nan 8.210 nan 0.000 0.443 134 L N 6.725 128.075 121.223 0.211 0.000 2.305 134 L HA 0.388 4.729 4.340 0.001 0.000 0.281 134 L C 0.133 177.129 176.870 0.210 0.000 1.085 134 L CA -0.308 54.611 54.840 0.133 0.000 0.813 134 L CB 0.474 42.482 42.059 -0.084 0.000 1.157 134 L HN 0.472 nan 8.230 nan 0.000 0.436 135 N N 3.805 122.645 118.700 0.234 0.000 2.569 135 N HA 0.205 4.945 4.740 0.001 0.000 0.254 135 N C -0.801 174.810 175.510 0.167 0.000 1.004 135 N CA -0.618 52.540 53.050 0.180 0.000 0.904 135 N CB 1.582 40.135 38.487 0.110 0.000 1.165 135 N HN 0.480 nan 8.380 nan 0.000 0.513 136 K N 0.826 121.310 120.400 0.140 0.000 2.530 136 K HA 0.104 4.425 4.320 0.001 0.000 0.280 136 K C 0.531 177.073 176.600 -0.097 0.000 1.004 136 K CA 0.225 56.459 56.287 -0.089 0.000 1.071 136 K CB 0.372 32.831 32.500 -0.067 0.000 0.876 136 K HN 0.363 nan 8.250 nan 0.000 0.487 137 V N -1.645 118.159 119.914 -0.182 0.000 3.181 137 V HA 0.375 4.496 4.120 0.001 0.000 0.307 137 V C -0.356 175.654 176.094 -0.139 0.000 1.310 137 V CA -1.243 60.992 62.300 -0.108 0.000 1.067 137 V CB 1.843 33.633 31.823 -0.056 0.000 1.081 137 V HN 0.626 nan 8.190 nan 0.000 0.453 138 S N 0.391 116.038 115.700 -0.088 0.000 2.455 138 S HA 0.547 5.018 4.470 0.001 0.000 0.278 138 S C 1.126 175.676 174.600 -0.084 0.000 1.216 138 S CA 1.041 59.190 58.200 -0.085 0.000 1.055 138 S CB -0.325 62.843 63.200 -0.054 0.000 0.939 138 S HN 2.610 nan 8.310 nan 0.000 0.494 139 G N 3.048 111.784 108.800 -0.108 0.000 2.232 139 G HA2 -0.040 3.921 3.960 0.001 0.000 0.226 139 G HA3 -0.040 3.921 3.960 0.001 0.000 0.226 139 G C 0.594 175.435 174.900 -0.098 0.000 0.996 139 G CA -0.015 45.035 45.100 -0.083 0.000 0.626 139 G HN 1.489 nan 8.290 nan 0.000 0.509 140 G N -1.313 107.381 108.800 -0.178 0.000 2.593 140 G HA2 0.571 4.532 3.960 0.001 0.000 0.103 140 G HA3 0.571 4.532 3.960 0.001 0.000 0.103 140 G C -1.279 173.348 174.900 -0.455 0.000 1.103 140 G CA 0.181 45.157 45.100 -0.208 0.000 1.109 140 G HN 0.821 nan 8.290 nan 0.000 0.516 141 Y N -0.426 119.894 120.300 0.032 0.000 2.609 141 Y HA 0.796 5.347 4.550 0.001 0.000 0.342 141 Y C 0.281 176.205 175.900 0.041 0.000 1.058 141 Y CA -0.851 57.266 58.100 0.028 0.000 1.055 141 Y CB 2.226 40.696 38.460 0.017 0.000 1.292 141 Y HN 0.470 nan 8.280 nan 0.000 0.476 142 R N 2.594 123.216 120.500 0.204 0.000 2.335 142 R HA 0.520 4.861 4.340 0.001 0.000 0.302 142 R C -1.437 174.945 176.300 0.137 0.000 1.147 142 R CA -0.241 55.939 56.100 0.135 0.000 1.111 142 R CB -0.009 30.345 30.300 0.089 0.000 1.122 142 R HN 0.696 nan 8.270 nan 0.000 0.557 143 I N 2.960 123.608 120.570 0.131 0.000 2.588 143 I HA 0.079 4.250 4.170 0.001 0.000 0.283 143 I C 0.277 176.448 176.117 0.089 0.000 1.119 143 I CA 0.336 61.697 61.300 0.102 0.000 1.419 143 I CB 1.029 39.082 38.000 0.088 0.000 1.394 143 I HN 0.427 nan 8.210 nan 0.000 0.562 144 E N 4.496 124.747 120.200 0.086 0.000 2.171 144 E HA 0.259 4.610 4.350 0.001 0.000 0.271 144 E C -0.791 175.849 176.600 0.067 0.000 0.916 144 E CA -0.722 55.720 56.400 0.069 0.000 0.774 144 E CB 1.726 31.464 29.700 0.063 0.000 1.128 144 E HN 0.395 nan 8.360 nan 0.000 0.403 145 N N 3.958 122.688 118.700 0.050 0.000 2.626 145 N HA 0.206 4.947 4.740 0.001 0.000 0.249 145 N C -2.171 173.353 175.510 0.024 0.000 1.021 145 N CA -2.242 50.837 53.050 0.047 0.000 0.886 145 N CB 1.176 39.690 38.487 0.044 0.000 1.149 145 N HN 0.206 nan 8.380 nan 0.000 0.517 146 P HA 0.003 nan 4.420 nan 0.000 0.230 146 P C 0.325 177.625 177.300 0.000 0.000 1.168 146 P CA 0.419 63.525 63.100 0.010 0.000 0.793 146 P CB -0.050 31.660 31.700 0.018 0.000 0.851 147 T N -0.993 113.584 114.554 0.039 0.000 2.856 147 T HA 0.143 4.494 4.350 0.001 0.000 0.306 147 T C -1.647 172.997 174.700 -0.093 0.000 1.062 147 T CA -1.230 60.900 62.100 0.051 0.000 1.083 147 T CB 0.356 69.360 68.868 0.227 0.000 0.984 147 T HN -0.011 nan 8.240 nan 0.000 0.542 148 P HA 0.196 nan 4.420 nan 0.000 0.256 148 P C -0.900 175.948 177.300 -0.754 0.000 1.384 148 P CA -0.133 62.656 63.100 -0.519 0.000 0.879 148 P CB -0.309 31.035 31.700 -0.594 0.000 1.403 149 Y N -1.106 118.984 120.300 -0.350 0.000 2.621 149 Y HA 0.431 4.982 4.550 0.001 0.000 0.334 149 Y C 0.659 176.407 175.900 -0.253 0.000 1.074 149 Y CA -1.314 56.574 58.100 -0.354 0.000 1.149 149 Y CB 0.412 38.509 38.460 -0.605 0.000 1.302 149 Y HN -0.236 nan 8.280 nan 0.000 0.501 150 Y N 0.426 120.719 120.300 -0.012 0.000 2.335 150 Y HA 0.465 5.015 4.550 0.001 0.000 0.331 150 Y C -0.301 175.597 175.900 -0.003 0.000 1.094 150 Y CA -0.431 57.658 58.100 -0.020 0.000 1.253 150 Y CB 0.843 39.274 38.460 -0.049 0.000 1.203 150 Y HN 0.148 nan 8.280 nan 0.000 0.508 151 V N 3.510 123.541 119.914 0.195 0.000 2.444 151 V HA 0.353 4.474 4.120 0.001 0.000 0.294 151 V C -0.353 175.845 176.094 0.174 0.000 1.022 151 V CA -0.854 61.537 62.300 0.152 0.000 0.850 151 V CB 1.815 33.702 31.823 0.106 0.000 0.992 151 V HN 0.765 nan 8.190 nan 0.000 0.426 152 T N 4.490 119.150 114.554 0.177 0.000 2.758 152 T HA 0.501 4.852 4.350 0.001 0.000 0.285 152 T C -0.255 174.577 174.700 0.221 0.000 0.981 152 T CA -0.343 61.883 62.100 0.211 0.000 0.965 152 T CB 1.403 70.404 68.868 0.222 0.000 0.927 152 T HN 0.339 nan 8.240 nan 0.000 0.448 153 V N 5.515 125.570 119.914 0.235 0.000 2.350 153 V HA 0.261 4.382 4.120 0.001 0.000 0.276 153 V C 0.745 177.054 176.094 0.360 0.000 1.028 153 V CA -0.576 61.872 62.300 0.247 0.000 0.860 153 V CB 0.637 32.592 31.823 0.220 0.000 0.990 153 V HN 0.899 nan 8.190 nan 0.000 0.453 154 I N 1.673 122.395 120.570 0.254 0.000 4.018 154 I HA 0.665 4.835 4.170 0.001 0.000 0.337 154 I C 0.869 177.161 176.117 0.291 0.000 1.327 154 I CA -0.021 61.468 61.300 0.316 0.000 1.100 154 I CB 0.103 38.205 38.000 0.169 0.000 1.025 154 I HN 0.499 nan 8.210 nan 0.000 0.396 155 G N 1.096 109.871 108.800 -0.042 0.000 2.696 155 G HA2 0.707 4.668 3.960 0.001 0.000 0.295 155 G HA3 0.707 4.668 3.960 0.001 0.000 0.295 155 G C -2.194 172.331 174.900 -0.624 0.000 1.398 155 G CA -0.680 44.273 45.100 -0.245 0.000 0.920 155 G HN 0.084 nan 8.290 nan 0.000 0.492 156 L N 1.066 121.949 121.223 -0.566 0.000 2.849 156 L HA 0.705 5.045 4.340 0.001 0.000 0.256 156 L C -0.129 176.620 176.870 -0.203 0.000 0.951 156 L CA 0.213 54.752 54.840 -0.501 0.000 1.003 156 L CB 1.204 42.759 42.059 -0.840 0.000 1.408 156 L HN 1.214 nan 8.230 nan 0.000 0.463 157 G N 1.357 110.018 108.800 -0.231 0.000 2.949 157 G HA2 0.526 4.487 3.960 0.001 0.000 0.285 157 G HA3 0.526 4.487 3.960 0.001 0.000 0.285 157 G C 0.260 174.681 174.900 -0.799 0.000 1.395 157 G CA -0.181 44.631 45.100 -0.480 0.000 0.901 157 G HN 0.766 nan 8.290 nan 0.000 0.519 158 G N -0.857 107.166 108.800 -1.294 0.000 2.813 158 G HA2 0.381 4.342 3.960 0.001 0.000 0.209 158 G HA3 0.381 4.342 3.960 0.001 0.000 0.209 158 G C 0.677 175.460 174.900 -0.196 0.000 1.150 158 G CA 1.297 45.953 45.100 -0.740 0.000 0.785 158 G HN 1.357 nan 8.290 nan 0.000 0.535 159 S N -1.807 113.692 115.700 -0.334 0.000 2.607 159 S HA 0.421 4.892 4.470 0.001 0.000 0.273 159 S C 0.509 174.553 174.600 -0.928 0.000 1.148 159 S CA -0.219 57.614 58.200 -0.612 0.000 0.833 159 S CB 2.186 65.160 63.200 -0.377 0.000 1.130 159 S HN 0.076 nan 8.310 nan 0.000 0.470 160 E N 1.143 120.548 120.200 -1.325 0.000 2.051 160 E HA -0.172 4.179 4.350 0.001 0.000 0.192 160 E C 1.733 178.112 176.600 -0.368 0.000 0.991 160 E CA 1.211 57.139 56.400 -0.787 0.000 0.799 160 E CB -0.166 29.203 29.700 -0.552 0.000 0.748 160 E HN 0.633 nan 8.360 nan 0.000 0.449 161 K N 0.398 120.612 120.400 -0.309 0.000 2.209 161 K HA -0.231 4.090 4.320 0.001 0.000 0.204 161 K C 2.156 178.657 176.600 -0.165 0.000 1.048 161 K CA 1.543 57.716 56.287 -0.190 0.000 0.940 161 K CB -0.028 32.380 32.500 -0.153 0.000 0.729 161 K HN 0.249 nan 8.250 nan 0.000 0.451 162 Q N -0.435 119.240 119.800 -0.209 0.000 2.137 162 Q HA -0.003 4.338 4.340 0.001 0.000 0.198 162 Q C 1.628 177.542 176.000 -0.143 0.000 0.960 162 Q CA 0.924 56.628 55.803 -0.166 0.000 0.847 162 Q CB 0.002 28.611 28.738 -0.214 0.000 0.915 162 Q HN 0.345 nan 8.270 nan 0.000 0.448 163 A N 0.182 122.898 122.820 -0.173 0.000 2.216 163 A HA -0.142 4.179 4.320 0.001 0.000 0.214 163 A C 1.319 178.844 177.584 -0.098 0.000 1.160 163 A CA 1.191 53.147 52.037 -0.135 0.000 0.725 163 A CB -0.127 18.814 19.000 -0.099 0.000 0.784 163 A HN 0.499 nan 8.150 nan 0.000 0.472 164 E N -1.202 118.943 120.200 -0.092 0.000 2.207 164 E HA 0.006 4.357 4.350 0.001 0.000 0.197 164 E C 1.698 178.276 176.600 -0.037 0.000 0.914 164 E CA 0.381 56.743 56.400 -0.065 0.000 0.914 164 E CB -0.011 29.643 29.700 -0.076 0.000 0.893 164 E HN 0.615 nan 8.360 nan 0.000 0.479 165 E N 1.087 121.260 120.200 -0.045 0.000 2.216 165 E HA 0.014 4.364 4.350 0.001 0.000 0.192 165 E C 0.895 177.494 176.600 -0.002 0.000 0.988 165 E CA 0.258 56.644 56.400 -0.024 0.000 0.834 165 E CB 0.121 29.801 29.700 -0.034 0.000 0.772 165 E HN 0.055 nan 8.360 nan 0.000 0.479 166 G N 2.195 110.992 108.800 -0.005 0.000 2.491 166 G HA2 -0.004 3.957 3.960 0.001 0.000 0.242 166 G HA3 -0.004 3.957 3.960 0.001 0.000 0.242 166 G C -0.317 174.632 174.900 0.081 0.000 1.266 166 G CA -0.459 44.660 45.100 0.032 0.000 0.844 166 G HN 0.112 nan 8.290 nan 0.000 0.571 167 E N 0.080 120.342 120.200 0.105 0.000 2.313 167 E HA 0.501 4.851 4.350 0.001 0.000 0.276 167 E C -1.375 175.363 176.600 0.230 0.000 1.031 167 E CA -0.496 55.982 56.400 0.130 0.000 0.857 167 E CB 1.714 31.465 29.700 0.086 0.000 1.040 167 E HN 0.233 nan 8.360 nan 0.000 0.408 168 F N 1.057 121.031 119.950 0.040 0.000 2.619 168 F HA 0.210 4.737 4.527 0.001 0.000 0.308 168 F C -0.991 174.838 175.800 0.048 0.000 1.097 168 F CA -1.303 56.728 58.000 0.051 0.000 0.953 168 F CB 2.199 41.229 39.000 0.049 0.000 1.287 168 F HN 0.561 nan 8.300 nan 0.000 0.446 169 E N 3.974 123.641 120.200 -0.889 0.000 1.932 169 E HA 0.209 4.559 4.350 0.001 0.000 0.275 169 E C -0.542 175.572 176.600 -0.810 0.000 1.159 169 E CA -0.253 55.763 56.400 -0.641 0.000 0.905 169 E CB 0.422 29.858 29.700 -0.440 0.000 1.059 169 E HN 0.678 nan 8.360 nan 0.000 0.400 170 T N 2.656 117.019 114.554 -0.319 0.000 2.939 170 T HA 0.018 4.369 4.350 0.001 0.000 0.312 170 T C -0.367 174.316 174.700 -0.028 0.000 1.064 170 T CA 0.102 62.175 62.100 -0.045 0.000 1.136 170 T CB 0.901 69.811 68.868 0.070 0.000 1.035 170 T HN 0.335 nan 8.240 nan 0.000 0.538 171 V N 4.947 124.931 119.914 0.117 0.000 2.888 171 V HA 0.685 4.806 4.120 0.001 0.000 0.309 171 V C -1.011 175.191 176.094 0.180 0.000 1.114 171 V CA -1.128 61.246 62.300 0.124 0.000 0.940 171 V CB 2.132 34.030 31.823 0.125 0.000 1.021 171 V HN 0.946 nan 8.190 nan 0.000 0.426 172 M N 7.270 126.976 119.600 0.177 0.000 2.078 172 M HA 0.577 5.057 4.480 0.001 0.000 0.320 172 M C -1.734 174.703 176.300 0.228 0.000 0.969 172 M CA -0.583 54.852 55.300 0.226 0.000 0.929 172 M CB 1.078 33.834 32.600 0.260 0.000 1.504 172 M HN 0.642 nan 8.290 nan 0.000 0.419 173 L N 3.956 125.300 121.223 0.202 0.000 2.290 173 L HA 0.398 4.738 4.340 0.001 0.000 0.284 173 L C 0.466 177.409 176.870 0.122 0.000 1.078 173 L CA -0.514 54.414 54.840 0.147 0.000 0.815 173 L CB 1.205 43.329 42.059 0.108 0.000 1.162 173 L HN 0.701 nan 8.230 nan 0.000 0.435 174 S N 3.369 119.104 115.700 0.058 0.000 2.608 174 S HA 0.240 4.710 4.470 0.001 0.000 0.261 174 S C -2.220 172.208 174.600 -0.288 0.000 1.314 174 S CA -0.896 57.192 58.200 -0.187 0.000 0.992 174 S CB 0.362 63.512 63.200 -0.083 0.000 0.935 174 S HN 0.420 nan 8.310 nan 0.000 0.564 175 P HA 0.116 nan 4.420 nan 0.000 0.267 175 P C -0.425 176.764 177.300 -0.186 0.000 1.200 175 P CA 0.142 63.041 63.100 -0.335 0.000 0.772 175 P CB 0.149 31.598 31.700 -0.417 0.000 0.855 176 R N -0.239 120.188 120.500 -0.123 0.000 3.038 176 R HA -0.128 4.213 4.340 0.001 0.000 0.242 176 R C 0.047 176.317 176.300 -0.050 0.000 0.866 176 R CA 0.805 56.861 56.100 -0.073 0.000 0.601 176 R CB -2.109 28.144 30.300 -0.078 0.000 1.107 176 R HN 0.729 nan 8.270 nan 0.000 0.492 177 S N -0.957 114.724 115.700 -0.030 0.000 2.705 177 S HA 0.683 5.154 4.470 0.001 0.000 0.280 177 S C -0.887 173.725 174.600 0.019 0.000 1.174 177 S CA -0.957 57.239 58.200 -0.007 0.000 0.823 177 S CB 2.808 66.002 63.200 -0.009 0.000 1.162 177 S HN 0.392 nan 8.310 nan 0.000 0.487 178 E N -0.230 119.989 120.200 0.032 0.000 2.383 178 E HA 0.685 5.036 4.350 0.001 0.000 0.275 178 E C -1.600 175.035 176.600 0.058 0.000 0.918 178 E CA -1.012 55.418 56.400 0.049 0.000 0.764 178 E CB 1.758 31.485 29.700 0.046 0.000 1.252 178 E HN 0.688 nan 8.360 nan 0.000 0.449 179 Q N 0.601 120.445 119.800 0.074 0.000 2.418 179 Q HA 0.401 4.741 4.340 0.001 0.000 0.282 179 Q C -1.292 174.763 176.000 0.092 0.000 1.044 179 Q CA -1.086 54.764 55.803 0.079 0.000 0.813 179 Q CB 2.787 31.578 28.738 0.088 0.000 1.428 179 Q HN 0.612 nan 8.270 nan 0.000 0.402 180 T N 1.493 116.096 114.554 0.082 0.000 2.758 180 T HA 0.475 4.826 4.350 0.001 0.000 0.285 180 T C -0.094 174.664 174.700 0.098 0.000 0.981 180 T CA -0.516 61.638 62.100 0.089 0.000 0.965 180 T CB 0.772 69.676 68.868 0.059 0.000 0.927 180 T HN 0.423 nan 8.240 nan 0.000 0.448 181 V N 1.257 121.258 119.914 0.146 0.000 2.994 181 V HA 0.700 4.821 4.120 0.001 0.000 0.318 181 V C -0.391 175.799 176.094 0.159 0.000 1.085 181 V CA -1.168 61.230 62.300 0.163 0.000 0.998 181 V CB 1.644 33.645 31.823 0.296 0.000 1.063 181 V HN 0.589 nan 8.190 nan 0.000 0.447 182 K N 1.612 122.091 120.400 0.132 0.000 2.156 182 K HA 0.732 5.052 4.320 0.001 0.000 0.271 182 K C -0.531 176.186 176.600 0.194 0.000 0.995 182 K CA -0.063 56.287 56.287 0.105 0.000 0.890 182 K CB 1.527 34.054 32.500 0.045 0.000 1.073 182 K HN 0.979 nan 8.250 nan 0.000 0.454 183 S N 0.774 116.554 115.700 0.133 0.000 2.595 183 S HA 0.552 5.023 4.470 0.001 0.000 0.270 183 S C -1.676 172.888 174.600 -0.059 0.000 1.145 183 S CA -0.684 57.611 58.200 0.158 0.000 0.825 183 S CB 1.217 64.650 63.200 0.388 0.000 1.107 183 S HN 0.646 nan 8.310 nan 0.000 0.461 184 A N 2.026 124.715 122.820 -0.218 0.000 2.304 184 A HA 0.622 4.942 4.320 0.001 0.000 0.271 184 A C 0.008 177.214 177.584 -0.630 0.000 1.091 184 A CA -0.366 51.411 52.037 -0.432 0.000 0.812 184 A CB -0.022 18.678 19.000 -0.500 0.000 1.056 184 A HN 0.777 nan 8.150 nan 0.000 0.489 185 N N 0.382 118.820 118.700 -0.438 0.000 2.402 185 N HA 0.251 4.992 4.740 0.001 0.000 0.252 185 N C -1.492 173.913 175.510 -0.174 0.000 1.118 185 N CA 0.429 53.316 53.050 -0.273 0.000 0.945 185 N CB -0.365 38.019 38.487 -0.172 0.000 1.147 185 N HN 0.473 nan 8.380 nan 0.000 0.495 186 Y N 2.406 122.831 120.300 0.209 0.000 2.330 186 Y HA 0.214 4.765 4.550 0.001 0.000 0.336 186 Y C 1.788 177.765 175.900 0.129 0.000 1.036 186 Y CA -0.832 57.359 58.100 0.152 0.000 1.125 186 Y CB 1.164 39.709 38.460 0.142 0.000 1.194 186 Y HN 0.581 nan 8.280 nan 0.000 0.469 187 N N 1.168 120.035 118.700 0.279 0.000 2.018 187 N HA -0.185 4.556 4.740 0.001 0.000 0.196 187 N C 0.208 175.811 175.510 0.154 0.000 1.043 187 N CA 1.678 54.833 53.050 0.175 0.000 0.856 187 N CB 0.089 38.660 38.487 0.139 0.000 1.042 187 N HN 0.690 nan 8.380 nan 0.000 0.423 188 T N -0.036 114.611 114.554 0.154 0.000 3.155 188 T HA 0.449 4.800 4.350 0.001 0.000 0.384 188 T C -2.834 171.895 174.700 0.049 0.000 1.351 188 T CA -1.924 60.225 62.100 0.082 0.000 1.198 188 T CB 1.628 70.541 68.868 0.074 0.000 1.106 188 T HN -0.030 nan 8.240 nan 0.000 0.564 189 P HA 0.156 nan 4.420 nan 0.000 0.265 189 P C -1.103 176.044 177.300 -0.255 0.000 1.193 189 P CA -0.052 62.998 63.100 -0.084 0.000 0.765 189 P CB 0.086 31.646 31.700 -0.233 0.000 0.823 190 Y N 2.488 122.654 120.300 -0.224 0.000 2.326 190 Y HA 0.335 4.886 4.550 0.001 0.000 0.331 190 Y C 0.143 175.874 175.900 -0.281 0.000 0.962 190 Y CA -0.719 57.271 58.100 -0.184 0.000 1.167 190 Y CB 1.204 39.568 38.460 -0.159 0.000 1.148 190 Y HN 0.207 nan 8.280 nan 0.000 0.463 191 L N 2.935 124.056 121.223 -0.171 0.000 2.334 191 L HA 0.602 4.943 4.340 0.001 0.000 0.275 191 L C -0.415 176.422 176.870 -0.056 0.000 1.036 191 L CA -0.016 54.684 54.840 -0.234 0.000 0.807 191 L CB 1.795 43.628 42.059 -0.377 0.000 1.231 191 L HN 0.592 nan 8.230 nan 0.000 0.438 192 S N 3.948 119.591 115.700 -0.094 0.000 2.594 192 S HA 0.689 5.160 4.470 0.001 0.000 0.296 192 S C -1.029 173.566 174.600 -0.009 0.000 1.124 192 S CA -0.469 57.678 58.200 -0.089 0.000 1.011 192 S CB 0.874 64.007 63.200 -0.113 0.000 1.016 192 S HN 0.507 nan 8.310 nan 0.000 0.485 193 Y N 2.209 122.483 120.300 -0.044 0.000 2.662 193 Y HA 0.816 5.367 4.550 0.001 0.000 0.335 193 Y C -0.992 174.892 175.900 -0.027 0.000 1.066 193 Y CA -1.515 56.568 58.100 -0.027 0.000 1.116 193 Y CB 0.737 39.164 38.460 -0.055 0.000 1.308 193 Y HN 0.434 nan 8.280 nan 0.000 0.502 194 I N 3.135 123.832 120.570 0.211 0.000 2.339 194 I HA 0.286 4.457 4.170 0.001 0.000 0.290 194 I C -0.667 175.553 176.117 0.172 0.000 0.994 194 I CA -0.772 60.594 61.300 0.109 0.000 1.191 194 I CB 1.259 39.330 38.000 0.120 0.000 1.343 194 I HN 0.788 nan 8.210 nan 0.000 0.458 195 N N 3.779 122.519 118.700 0.067 0.000 2.374 195 N HA 0.113 4.854 4.740 0.001 0.000 0.284 195 N C 0.327 175.774 175.510 -0.104 0.000 1.280 195 N CA -0.385 52.655 53.050 -0.017 0.000 0.963 195 N CB 0.418 38.871 38.487 -0.057 0.000 1.141 195 N HN 0.364 nan 8.380 nan 0.000 0.565 196 D N -1.714 118.490 120.400 -0.326 0.000 2.178 196 D HA -0.114 4.527 4.640 0.001 0.000 0.202 196 D C 0.852 176.965 176.300 -0.312 0.000 0.974 196 D CA 1.419 55.204 54.000 -0.358 0.000 0.841 196 D CB -0.366 40.101 40.800 -0.555 0.000 0.953 196 D HN 0.568 nan 8.370 nan 0.000 0.478 197 Y N -0.703 119.637 120.300 0.068 0.000 2.490 197 Y HA 0.372 4.922 4.550 0.001 0.000 0.281 197 Y C 1.867 177.792 175.900 0.042 0.000 1.174 197 Y CA 0.131 58.259 58.100 0.047 0.000 1.295 197 Y CB 0.005 38.478 38.460 0.022 0.000 1.062 197 Y HN 0.004 nan 8.280 nan 0.000 0.522 198 G N -0.496 108.371 108.800 0.112 0.000 2.159 198 G HA2 -0.192 3.768 3.960 0.001 0.000 0.227 198 G HA3 -0.192 3.768 3.960 0.001 0.000 0.227 198 G C 0.670 175.608 174.900 0.063 0.000 0.986 198 G CA -0.247 44.908 45.100 0.091 0.000 0.651 198 G HN 0.767 nan 8.290 nan 0.000 0.523 199 G N -0.784 108.051 108.800 0.060 0.000 2.572 199 G HA2 0.526 4.486 3.960 0.001 0.000 0.261 199 G HA3 0.526 4.486 3.960 0.001 0.000 0.261 199 G C 0.230 175.082 174.900 -0.081 0.000 1.197 199 G CA -0.618 44.483 45.100 0.003 0.000 0.870 199 G HN 0.394 nan 8.290 nan 0.000 0.548 200 R N 1.101 121.524 120.500 -0.129 0.000 2.983 200 R HA 0.219 4.560 4.340 0.001 0.000 0.300 200 R C -2.393 173.718 176.300 -0.316 0.000 1.367 200 R CA -1.135 54.842 56.100 -0.204 0.000 1.564 200 R CB 1.136 31.370 30.300 -0.110 0.000 1.314 200 R HN 0.351 nan 8.270 nan 0.000 0.622 201 P HA -0.001 nan 4.420 nan 0.000 0.270 201 P C -0.636 176.381 177.300 -0.471 0.000 1.223 201 P CA -0.146 62.647 63.100 -0.512 0.000 0.785 201 P CB 0.868 32.173 31.700 -0.659 0.000 0.923 202 V N 2.902 122.694 119.914 -0.202 0.000 2.487 202 V HA 0.324 4.445 4.120 0.001 0.000 0.298 202 V C -0.029 176.111 176.094 0.076 0.000 1.028 202 V CA -0.522 61.747 62.300 -0.051 0.000 0.860 202 V CB 1.328 33.150 31.823 -0.002 0.000 0.991 202 V HN 0.338 nan 8.190 nan 0.000 0.427 203 L N 3.380 124.698 121.223 0.159 0.000 2.295 203 L HA 0.535 4.876 4.340 0.001 0.000 0.285 203 L C 0.447 177.424 176.870 0.178 0.000 1.035 203 L CA -0.158 54.811 54.840 0.215 0.000 0.806 203 L CB 1.894 44.183 42.059 0.383 0.000 1.214 203 L HN 0.662 nan 8.230 nan 0.000 0.426 204 S N 2.825 118.537 115.700 0.020 0.000 2.430 204 S HA 0.555 5.026 4.470 0.001 0.000 0.289 204 S C -0.557 173.975 174.600 -0.113 0.000 1.143 204 S CA -0.460 57.557 58.200 -0.305 0.000 1.067 204 S CB 0.070 63.097 63.200 -0.287 0.000 0.964 204 S HN 0.271 nan 8.310 nan 0.000 0.485 205 F N 4.004 123.692 119.950 -0.437 0.000 2.450 205 F HA 0.663 5.191 4.527 0.001 0.000 0.328 205 F C 0.336 176.008 175.800 -0.213 0.000 1.068 205 F CA -1.305 56.541 58.000 -0.257 0.000 1.007 205 F CB 1.179 40.051 39.000 -0.214 0.000 1.251 205 F HN 0.342 nan 8.300 nan 0.000 0.492 206 I N 1.615 122.203 120.570 0.030 0.000 2.569 206 I HA 0.265 4.436 4.170 0.001 0.000 0.290 206 I C -0.670 175.477 176.117 0.050 0.000 1.088 206 I CA -0.668 60.638 61.300 0.010 0.000 1.047 206 I CB 1.245 39.223 38.000 -0.036 0.000 1.237 206 I HN 0.478 nan 8.210 nan 0.000 0.421 207 c N 4.588 123.229 118.600 0.068 0.000 2.325 207 c HA 0.545 5.115 4.570 0.001 0.000 0.370 207 c C 0.699 174.821 174.090 0.054 0.000 1.217 207 c CA -0.556 55.823 56.329 0.083 0.000 2.254 207 c CB 1.243 43.821 42.510 0.114 0.000 2.282 207 c HN 0.738 nan 8.230 nan 0.000 0.564 208 N N 0.107 118.840 118.700 0.055 0.000 2.785 208 N HA 0.360 5.101 4.740 0.001 0.000 0.224 208 N C 0.313 175.848 175.510 0.040 0.000 1.448 208 N CA 0.910 53.983 53.050 0.038 0.000 0.748 208 N CB 1.256 39.758 38.487 0.025 0.000 1.385 208 N HN 1.169 nan 8.380 nan 0.000 0.538 209 G N 0.901 109.727 108.800 0.043 0.000 3.597 209 G HA2 -0.273 3.688 3.960 0.001 0.000 0.256 209 G HA3 -0.273 3.688 3.960 0.001 0.000 0.256 209 G C 0.433 175.362 174.900 0.048 0.000 1.792 209 G CA 0.450 45.572 45.100 0.038 0.000 1.219 209 G HN 0.338 nan 8.290 nan 0.000 0.577 210 S N 0.053 115.785 115.700 0.054 0.000 2.628 210 S HA 0.310 4.781 4.470 0.001 0.000 0.246 210 S C 0.809 175.469 174.600 0.102 0.000 1.062 210 S CA 0.223 58.462 58.200 0.067 0.000 1.028 210 S CB 0.807 64.032 63.200 0.041 0.000 0.985 210 S HN 0.626 nan 8.310 nan 0.000 0.551 211 R N 1.659 122.211 120.500 0.086 0.000 2.221 211 R HA 0.462 4.803 4.340 0.001 0.000 0.327 211 R C -1.416 174.949 176.300 0.109 0.000 1.033 211 R CA -0.077 56.080 56.100 0.095 0.000 0.887 211 R CB 0.194 30.532 30.300 0.063 0.000 1.057 211 R HN 0.245 nan 8.270 nan 0.000 0.455 212 c N 2.439 121.134 118.600 0.157 0.000 2.417 212 c HA 0.646 5.217 4.570 0.001 0.000 0.324 212 c C 0.081 174.294 174.090 0.204 0.000 1.240 212 c CA -0.573 55.870 56.329 0.190 0.000 1.632 212 c CB 1.393 44.054 42.510 0.252 0.000 2.241 212 c HN 0.837 nan 8.230 nan 0.000 0.499 213 S N 0.946 116.661 115.700 0.024 0.000 2.667 213 S HA 0.784 5.255 4.470 0.001 0.000 0.292 213 S C -0.710 173.503 174.600 -0.646 0.000 1.126 213 S CA -0.360 57.681 58.200 -0.265 0.000 0.881 213 S CB 1.195 64.298 63.200 -0.163 0.000 1.132 213 S HN 0.576 nan 8.310 nan 0.000 0.492 214 V N 3.227 122.587 119.914 -0.924 0.000 2.881 214 V HA 0.314 4.435 4.120 0.001 0.000 0.303 214 V C 0.923 176.788 176.094 -0.381 0.000 1.070 214 V CA -0.379 61.424 62.300 -0.828 0.000 1.074 214 V CB 0.536 31.935 31.823 -0.706 0.000 1.012 214 V HN 0.845 nan 8.190 nan 0.000 0.482 215 K N 0.000 120.237 120.400 -0.271 0.000 2.780 215 K HA 0.000 4.321 4.320 0.001 0.000 0.191 215 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 215 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543