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 1cic_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSSASTT PPSVFPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP RPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.921 176.000 -0.131 0.000 1.003 1 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 1 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 2 V N 2.869 122.619 119.914 -0.273 0.000 2.508 2 V HA 0.511 4.630 4.120 -0.001 0.000 0.281 2 V C -0.343 175.585 176.094 -0.277 0.000 1.041 2 V CA 0.281 62.341 62.300 -0.400 0.000 1.016 2 V CB 1.116 32.326 31.823 -1.021 0.000 0.984 2 V HN 0.278 nan 8.190 nan 0.000 0.478 3 Q N 3.820 123.564 119.800 -0.094 0.000 2.340 3 Q HA 0.720 5.059 4.340 -0.001 0.000 0.276 3 Q C -1.758 174.263 176.000 0.035 0.000 1.048 3 Q CA -0.492 55.296 55.803 -0.026 0.000 0.832 3 Q CB 2.617 31.343 28.738 -0.020 0.000 1.373 3 Q HN 0.644 nan 8.270 nan 0.000 0.409 4 L N 1.898 123.145 121.223 0.041 0.000 2.385 4 L HA 0.635 4.975 4.340 -0.001 0.000 0.273 4 L C -0.972 175.911 176.870 0.022 0.000 0.990 4 L CA -0.449 54.407 54.840 0.028 0.000 0.821 4 L CB 1.934 44.000 42.059 0.011 0.000 1.279 4 L HN 0.383 nan 8.230 nan 0.000 0.412 5 K N 2.876 123.276 120.400 0.000 0.000 2.541 5 K HA 0.481 4.801 4.320 -0.001 0.000 0.250 5 K C -1.199 175.419 176.600 0.029 0.000 0.950 5 K CA -0.603 55.696 56.287 0.020 0.000 0.805 5 K CB 1.461 33.967 32.500 0.010 0.000 1.166 5 K HN 0.521 nan 8.250 nan 0.000 0.430 6 E N 2.123 122.357 120.200 0.057 0.000 2.248 6 E HA 0.304 4.654 4.350 -0.001 0.000 0.272 6 E C -0.901 175.750 176.600 0.084 0.000 1.008 6 E CA -0.882 55.581 56.400 0.105 0.000 0.856 6 E CB 1.590 31.393 29.700 0.172 0.000 1.120 6 E HN 0.554 nan 8.360 nan 0.000 0.397 7 S N -0.132 115.626 115.700 0.097 0.000 2.614 7 S HA 0.841 5.310 4.470 -0.001 0.000 0.288 7 S C -0.128 174.495 174.600 0.038 0.000 1.137 7 S CA -0.382 57.850 58.200 0.053 0.000 0.992 7 S CB 1.637 64.864 63.200 0.044 0.000 1.026 7 S HN 0.802 nan 8.310 nan 0.000 0.486 8 G N 1.499 110.299 108.800 0.001 0.000 2.727 8 G HA2 0.727 4.686 3.960 -0.001 0.000 0.289 8 G HA3 0.727 4.686 3.960 -0.001 0.000 0.289 8 G C -2.231 172.641 174.900 -0.048 0.000 1.418 8 G CA -1.155 43.921 45.100 -0.040 0.000 0.818 8 G HN 0.551 nan 8.290 nan 0.000 0.486 9 P HA 0.129 nan 4.420 nan 0.000 0.241 9 P C 1.468 178.737 177.300 -0.051 0.000 1.191 9 P CA 1.411 64.479 63.100 -0.053 0.000 0.771 9 P CB 0.521 32.188 31.700 -0.055 0.000 0.929 10 G N 0.459 109.225 108.800 -0.057 0.000 2.779 10 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.230 10 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.230 10 G C -0.189 174.686 174.900 -0.041 0.000 1.243 10 G CA 0.429 45.498 45.100 -0.052 0.000 0.769 10 G HN 0.615 nan 8.290 nan 0.000 0.516 11 L N 0.005 121.214 121.223 -0.022 0.000 2.482 11 L HA 0.811 5.151 4.340 -0.001 0.000 0.263 11 L C -0.752 176.128 176.870 0.017 0.000 0.957 11 L CA -0.828 54.022 54.840 0.015 0.000 0.836 11 L CB 2.447 44.535 42.059 0.049 0.000 1.324 11 L HN 0.460 nan 8.230 nan 0.000 0.406 12 V N 2.821 122.752 119.914 0.028 0.000 3.049 12 V HA 0.894 5.014 4.120 -0.001 0.000 0.309 12 V C -0.133 175.982 176.094 0.036 0.000 1.148 12 V CA -0.315 61.992 62.300 0.012 0.000 0.990 12 V CB 1.794 33.601 31.823 -0.026 0.000 1.039 12 V HN 1.000 nan 8.190 nan 0.000 0.430 13 A N 4.203 127.039 122.820 0.027 0.000 2.302 13 A HA 0.863 5.182 4.320 -0.001 0.000 0.285 13 A C -2.456 175.142 177.584 0.023 0.000 1.105 13 A CA -1.635 50.424 52.037 0.036 0.000 0.816 13 A CB 0.388 19.405 19.000 0.028 0.000 1.067 13 A HN 0.616 nan 8.150 nan 0.000 0.489 14 P HA 0.064 nan 4.420 nan 0.000 0.269 14 P C 0.437 177.746 177.300 0.015 0.000 1.215 14 P CA 1.437 64.559 63.100 0.036 0.000 0.780 14 P CB 1.213 32.955 31.700 0.070 0.000 0.898 15 S N -1.165 114.530 115.700 -0.008 0.000 2.765 15 S HA -0.180 4.289 4.470 -0.001 0.000 0.266 15 S C 0.222 174.795 174.600 -0.045 0.000 1.302 15 S CA 0.670 58.855 58.200 -0.024 0.000 1.274 15 S CB -2.244 60.959 63.200 0.004 0.000 1.559 15 S HN 0.645 nan 8.310 nan 0.000 0.658 16 Q N 0.853 120.625 119.800 -0.046 0.000 2.189 16 Q HA 0.711 5.051 4.340 -0.001 0.000 0.193 16 Q C -0.030 175.924 176.000 -0.076 0.000 1.034 16 Q CA -0.138 55.634 55.803 -0.051 0.000 1.062 16 Q CB 0.998 29.713 28.738 -0.038 0.000 1.118 16 Q HN 0.354 nan 8.270 nan 0.000 0.569 17 S N -0.096 115.557 115.700 -0.078 0.000 2.565 17 S HA 0.596 5.066 4.470 -0.001 0.000 0.290 17 S C -1.356 173.181 174.600 -0.105 0.000 1.150 17 S CA -0.656 57.488 58.200 -0.094 0.000 1.058 17 S CB 0.683 63.834 63.200 -0.082 0.000 1.032 17 S HN 0.374 nan 8.310 nan 0.000 0.510 18 L N 3.060 124.204 121.223 -0.133 0.000 2.370 18 L HA 0.798 5.137 4.340 -0.001 0.000 0.266 18 L C -1.018 175.749 176.870 -0.172 0.000 1.002 18 L CA 0.073 54.816 54.840 -0.163 0.000 0.818 18 L CB 2.280 44.207 42.059 -0.220 0.000 1.325 18 L HN 0.581 nan 8.230 nan 0.000 0.418 19 S N 4.927 120.531 115.700 -0.160 0.000 2.672 19 S HA 0.706 5.175 4.470 -0.001 0.000 0.291 19 S C -0.912 173.613 174.600 -0.124 0.000 1.145 19 S CA -0.363 57.756 58.200 -0.134 0.000 1.013 19 S CB 0.944 64.089 63.200 -0.092 0.000 1.017 19 S HN 0.498 nan 8.310 nan 0.000 0.487 20 I N 2.441 122.923 120.570 -0.147 0.000 2.465 20 I HA 0.429 4.599 4.170 -0.001 0.000 0.291 20 I C -0.218 175.948 176.117 0.081 0.000 1.014 20 I CA -0.508 60.738 61.300 -0.089 0.000 1.093 20 I CB 2.403 40.264 38.000 -0.232 0.000 1.267 20 I HN 0.392 nan 8.210 nan 0.000 0.431 21 T N 4.006 118.678 114.554 0.197 0.000 2.859 21 T HA 0.281 4.631 4.350 -0.001 0.000 0.281 21 T C -0.848 174.012 174.700 0.265 0.000 1.005 21 T CA -0.402 61.852 62.100 0.256 0.000 1.025 21 T CB 1.609 70.608 68.868 0.218 0.000 0.977 21 T HN 0.675 nan 8.240 nan 0.000 0.458 22 c N 3.744 122.458 118.600 0.190 0.000 2.293 22 c HA 0.636 5.206 4.570 -0.001 0.000 0.323 22 c C 0.205 174.245 174.090 -0.083 0.000 1.240 22 c CA -0.354 55.995 56.329 0.033 0.000 1.497 22 c CB -0.958 41.428 42.510 -0.206 0.000 2.171 22 c HN 0.892 nan 8.230 nan 0.000 0.465 23 T N 6.083 120.600 114.554 -0.061 0.000 2.744 23 T HA 0.480 4.830 4.350 -0.001 0.000 0.291 23 T C 0.177 174.812 174.700 -0.107 0.000 0.957 23 T CA -0.208 61.836 62.100 -0.093 0.000 1.002 23 T CB 0.866 69.703 68.868 -0.052 0.000 0.919 23 T HN 0.985 nan 8.240 nan 0.000 0.468 24 V N 1.497 121.308 119.914 -0.173 0.000 2.713 24 V HA 0.983 5.102 4.120 -0.001 0.000 0.307 24 V C -0.152 175.783 176.094 -0.265 0.000 1.052 24 V CA -0.750 61.423 62.300 -0.210 0.000 0.967 24 V CB 1.846 33.438 31.823 -0.385 0.000 1.019 24 V HN 0.826 nan 8.190 nan 0.000 0.459 25 S N 1.822 117.400 115.700 -0.204 0.000 2.543 25 S HA 0.705 5.175 4.470 -0.001 0.000 0.271 25 S C 0.367 174.920 174.600 -0.078 0.000 1.148 25 S CA 0.618 58.720 58.200 -0.163 0.000 0.914 25 S CB 1.116 64.260 63.200 -0.093 0.000 1.096 25 S HN 2.870 nan 8.310 nan 0.000 0.471 26 G N 2.127 110.874 108.800 -0.088 0.000 2.141 26 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.231 26 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.231 26 G C -0.196 174.753 174.900 0.081 0.000 0.984 26 G CA 0.554 45.644 45.100 -0.016 0.000 0.660 26 G HN 2.010 nan 8.290 nan 0.000 0.525 27 F N -1.062 118.802 119.950 -0.143 0.000 2.741 27 F HA 0.812 5.339 4.527 -0.001 0.000 0.311 27 F C -0.607 175.174 175.800 -0.033 0.000 1.149 27 F CA -1.003 56.928 58.000 -0.116 0.000 0.930 27 F CB 1.086 39.889 39.000 -0.328 0.000 1.312 27 F HN 0.534 nan 8.300 nan 0.000 0.450 28 S N 1.971 117.689 115.700 0.030 0.000 2.451 28 S HA 0.485 4.954 4.470 -0.001 0.000 0.301 28 S C 0.356 174.992 174.600 0.059 0.000 1.116 28 S CA -0.797 57.362 58.200 -0.069 0.000 1.093 28 S CB 1.079 64.299 63.200 0.033 0.000 1.017 28 S HN 0.866 nan 8.310 nan 0.000 0.482 29 L N 3.986 125.161 121.223 -0.079 0.000 2.721 29 L HA -0.008 4.332 4.340 -0.001 0.000 0.241 29 L C 2.096 179.022 176.870 0.093 0.000 1.168 29 L CA 1.069 55.933 54.840 0.040 0.000 0.866 29 L CB -0.896 41.126 42.059 -0.063 0.000 0.996 29 L HN 0.898 nan 8.230 nan 0.000 0.451 30 T N -5.985 108.619 114.554 0.084 0.000 3.037 30 T HA 0.073 4.423 4.350 -0.001 0.000 0.251 30 T C 1.633 176.356 174.700 0.037 0.000 1.079 30 T CA 0.586 62.720 62.100 0.056 0.000 1.067 30 T CB 0.356 69.243 68.868 0.032 0.000 0.948 30 T HN 0.301 nan 8.240 nan 0.000 0.496 31 G N -0.612 108.213 108.800 0.041 0.000 2.921 31 G HA2 0.410 4.369 3.960 -0.001 0.000 0.213 31 G HA3 0.410 4.369 3.960 -0.001 0.000 0.213 31 G C -0.308 174.315 174.900 -0.461 0.000 1.143 31 G CA -0.316 44.663 45.100 -0.202 0.000 0.764 31 G HN 0.493 nan 8.290 nan 0.000 0.542 32 Y N -0.913 119.452 120.300 0.108 0.000 2.576 32 Y HA 0.630 5.180 4.550 -0.001 0.000 0.346 32 Y C 0.639 176.550 175.900 0.018 0.000 1.018 32 Y CA -0.994 57.132 58.100 0.042 0.000 1.050 32 Y CB 1.750 40.222 38.460 0.019 0.000 1.280 32 Y HN 0.066 nan 8.280 nan 0.000 0.474 33 G N 0.274 109.101 108.800 0.045 0.000 2.434 33 G HA2 0.586 4.546 3.960 -0.001 0.000 0.330 33 G HA3 0.586 4.546 3.960 -0.001 0.000 0.330 33 G C -1.681 173.133 174.900 -0.144 0.000 1.155 33 G CA -0.681 44.348 45.100 -0.117 0.000 0.917 33 G HN 0.413 nan 8.290 nan 0.000 0.493 34 V N 1.579 121.375 119.914 -0.197 0.000 2.531 34 V HA 0.369 4.489 4.120 -0.001 0.000 0.301 34 V C -0.308 175.566 176.094 -0.368 0.000 1.034 34 V CA -0.966 61.164 62.300 -0.284 0.000 0.865 34 V CB 1.563 33.229 31.823 -0.261 0.000 0.995 34 V HN 0.755 nan 8.190 nan 0.000 0.424 35 N N 2.756 121.196 118.700 -0.432 0.000 2.430 35 N HA 0.524 5.263 4.740 -0.001 0.000 0.298 35 N C -1.594 173.625 175.510 -0.485 0.000 1.130 35 N CA -0.576 52.255 53.050 -0.365 0.000 0.894 35 N CB 2.298 40.666 38.487 -0.198 0.000 1.209 35 N HN 0.537 nan 8.380 nan 0.000 0.503 36 W N 1.002 122.109 121.300 -0.322 0.000 2.532 36 W HA 0.518 5.178 4.660 -0.001 0.000 0.321 36 W C -0.700 175.703 176.519 -0.194 0.000 1.037 36 W CA -0.532 56.700 57.345 -0.189 0.000 1.220 36 W CB 1.374 30.750 29.460 -0.139 0.000 1.361 36 W HN -0.009 nan 8.180 nan 0.000 0.468 37 V N 4.068 124.127 119.914 0.242 0.000 2.789 37 V HA 0.606 4.725 4.120 -0.001 0.000 0.311 37 V C -0.335 175.934 176.094 0.292 0.000 1.073 37 V CA -1.350 61.102 62.300 0.254 0.000 0.921 37 V CB 1.920 33.950 31.823 0.344 0.000 1.009 37 V HN 0.524 nan 8.190 nan 0.000 0.426 38 R N 3.132 123.707 120.500 0.125 0.000 2.750 38 R HA 0.656 4.996 4.340 -0.001 0.000 0.281 38 R C -1.335 174.967 176.300 0.004 0.000 0.972 38 R CA -0.650 55.366 56.100 -0.140 0.000 0.912 38 R CB 2.301 32.337 30.300 -0.440 0.000 1.187 38 R HN 0.838 nan 8.270 nan 0.000 0.464 39 Q N 4.642 124.441 119.800 -0.002 0.000 2.397 39 Q HA 0.409 4.749 4.340 -0.001 0.000 0.260 39 Q C -2.516 173.497 176.000 0.022 0.000 1.002 39 Q CA -2.026 53.819 55.803 0.071 0.000 0.716 39 Q CB 2.216 31.066 28.738 0.187 0.000 1.258 39 Q HN 0.412 nan 8.270 nan 0.000 0.477 40 P HA 0.107 nan 4.420 nan 0.000 0.269 40 P C -2.579 174.750 177.300 0.048 0.000 1.215 40 P CA -1.001 62.121 63.100 0.036 0.000 0.780 40 P CB 0.124 31.850 31.700 0.044 0.000 0.898 41 P HA 0.044 nan 4.420 nan 0.000 0.263 41 P C 0.889 178.220 177.300 0.053 0.000 1.195 41 P CA 1.206 64.340 63.100 0.057 0.000 0.762 41 P CB -0.108 31.633 31.700 0.068 0.000 0.799 42 G N 1.528 110.356 108.800 0.047 0.000 2.168 42 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 42 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 42 G C 0.210 175.133 174.900 0.037 0.000 0.997 42 G CA 0.148 45.273 45.100 0.041 0.000 0.708 42 G HN 0.484 nan 8.290 nan 0.000 0.520 43 K N -0.457 119.967 120.400 0.040 0.000 2.279 43 K HA 0.752 5.072 4.320 -0.001 0.000 0.238 43 K C 0.884 177.505 176.600 0.036 0.000 1.084 43 K CA -0.161 56.148 56.287 0.038 0.000 0.885 43 K CB 0.400 32.925 32.500 0.042 0.000 1.319 43 K HN 0.372 nan 8.250 nan 0.000 0.494 44 G N 0.203 109.025 108.800 0.036 0.000 2.580 44 G HA2 0.378 4.337 3.960 -0.001 0.000 0.278 44 G HA3 0.378 4.337 3.960 -0.001 0.000 0.278 44 G C -0.681 174.252 174.900 0.054 0.000 1.212 44 G CA -0.481 44.640 45.100 0.035 0.000 0.939 44 G HN 0.185 nan 8.290 nan 0.000 0.513 45 L N 0.146 121.402 121.223 0.056 0.000 2.416 45 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 45 L C 0.487 177.434 176.870 0.127 0.000 1.161 45 L CA 0.166 55.064 54.840 0.096 0.000 0.845 45 L CB 1.123 43.221 42.059 0.065 0.000 1.119 45 L HN 0.682 nan 8.230 nan 0.000 0.464 46 E N 3.610 123.901 120.200 0.151 0.000 2.218 46 E HA 0.134 4.483 4.350 -0.001 0.000 0.263 46 E C -1.593 175.154 176.600 0.245 0.000 0.879 46 E CA -0.787 55.717 56.400 0.173 0.000 0.762 46 E CB 0.708 30.478 29.700 0.117 0.000 1.166 46 E HN 0.536 nan 8.360 nan 0.000 0.415 47 W N 6.337 127.691 121.300 0.091 0.000 2.303 47 W HA 0.141 4.800 4.660 -0.001 0.000 0.318 47 W C -0.266 176.321 176.519 0.115 0.000 1.362 47 W CA -0.243 57.160 57.345 0.097 0.000 1.234 47 W CB 0.758 30.260 29.460 0.069 0.000 1.248 47 W HN 0.662 nan 8.180 nan 0.000 0.546 48 L N 4.863 125.918 121.223 -0.279 0.000 2.200 48 L HA 0.507 4.846 4.340 -0.001 0.000 0.200 48 L C 1.336 177.852 176.870 -0.590 0.000 1.072 48 L CA 1.622 56.314 54.840 -0.248 0.000 0.787 48 L CB -0.933 41.094 42.059 -0.053 0.000 0.957 48 L HN 0.678 nan 8.230 nan 0.000 0.459 49 G N -1.457 106.607 108.800 -1.228 0.000 2.317 49 G HA2 0.472 4.431 3.960 -0.001 0.000 0.293 49 G HA3 0.472 4.431 3.960 -0.001 0.000 0.293 49 G C -1.497 172.874 174.900 -0.881 0.000 1.287 49 G CA -0.077 44.235 45.100 -1.314 0.000 0.850 49 G HN 0.107 nan 8.290 nan 0.000 0.515 50 M N -1.275 118.057 119.600 -0.447 0.000 2.682 50 M HA 0.841 5.320 4.480 -0.001 0.000 0.272 50 M C -2.023 174.171 176.300 -0.177 0.000 1.232 50 M CA -1.028 54.132 55.300 -0.234 0.000 0.849 50 M CB 2.488 34.974 32.600 -0.190 0.000 1.695 50 M HN 0.742 nan 8.290 nan 0.000 0.481 51 I N 1.886 122.367 120.570 -0.149 0.000 2.447 51 I HA 0.550 4.719 4.170 -0.001 0.000 0.287 51 I C -1.570 174.509 176.117 -0.064 0.000 1.023 51 I CA -0.250 61.031 61.300 -0.030 0.000 1.083 51 I CB 1.325 39.347 38.000 0.036 0.000 1.245 51 I HN 0.828 nan 8.210 nan 0.000 0.434 52 W N 4.827 126.125 121.300 -0.003 0.000 2.141 52 W HA 0.413 5.073 4.660 -0.001 0.000 0.354 52 W C 1.676 178.192 176.519 -0.005 0.000 1.297 52 W CA 0.348 57.686 57.345 -0.013 0.000 1.380 52 W CB 0.359 29.809 29.460 -0.016 0.000 1.168 52 W HN 0.622 nan 8.180 nan 0.000 0.639 53 G N 0.551 109.519 108.800 0.280 0.000 2.476 53 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.218 53 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.218 53 G C 0.970 175.945 174.900 0.125 0.000 1.164 53 G CA 1.450 46.638 45.100 0.147 0.000 0.768 53 G HN 0.623 nan 8.290 nan 0.000 0.560 54 D N -0.021 120.460 120.400 0.135 0.000 2.332 54 D HA 0.233 4.872 4.640 -0.001 0.000 0.244 54 D C 1.681 178.035 176.300 0.090 0.000 1.136 54 D CA 0.658 54.705 54.000 0.078 0.000 0.884 54 D CB -0.682 40.134 40.800 0.026 0.000 0.906 54 D HN 0.557 nan 8.370 nan 0.000 0.520 55 G N 0.001 108.877 108.800 0.127 0.000 2.212 55 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.266 55 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.266 55 G C 0.155 175.139 174.900 0.141 0.000 0.978 55 G CA 0.049 45.221 45.100 0.120 0.000 0.632 55 G HN 0.523 nan 8.290 nan 0.000 0.537 56 N N 1.718 120.519 118.700 0.169 0.000 2.513 56 N HA 0.393 5.133 4.740 -0.001 0.000 0.268 56 N C 0.399 176.085 175.510 0.293 0.000 1.180 56 N CA 1.115 54.270 53.050 0.174 0.000 0.948 56 N CB 0.654 39.179 38.487 0.063 0.000 1.083 56 N HN 0.515 nan 8.380 nan 0.000 0.455 57 T N -1.153 113.505 114.554 0.173 0.000 2.918 57 T HA 0.448 4.797 4.350 -0.001 0.000 0.286 57 T C -0.900 173.773 174.700 -0.046 0.000 1.026 57 T CA -0.986 61.126 62.100 0.019 0.000 1.031 57 T CB 2.267 71.067 68.868 -0.113 0.000 1.046 57 T HN 0.254 nan 8.240 nan 0.000 0.479 58 D N 0.727 121.011 120.400 -0.193 0.000 2.879 58 D HA 0.398 5.038 4.640 -0.001 0.000 0.236 58 D C -1.323 174.775 176.300 -0.336 0.000 1.171 58 D CA -0.238 53.751 54.000 -0.019 0.000 0.868 58 D CB 2.172 43.196 40.800 0.373 0.000 1.598 58 D HN 0.576 nan 8.370 nan 0.000 0.497 59 Y N 0.162 120.569 120.300 0.179 0.000 2.536 59 Y HA 0.210 4.760 4.550 -0.001 0.000 0.347 59 Y C 0.811 176.839 175.900 0.214 0.000 1.000 59 Y CA -1.146 56.990 58.100 0.061 0.000 1.051 59 Y CB 1.178 39.671 38.460 0.055 0.000 1.259 59 Y HN 0.202 nan 8.280 nan 0.000 0.468 60 N N 0.830 119.713 118.700 0.305 0.000 2.454 60 N HA -0.058 4.682 4.740 -0.001 0.000 0.260 60 N C 0.593 176.270 175.510 0.279 0.000 1.218 60 N CA 0.716 53.985 53.050 0.366 0.000 0.904 60 N CB 1.223 39.862 38.487 0.253 0.000 1.065 60 N HN 0.781 nan 8.380 nan 0.000 0.462 61 S N 3.327 119.177 115.700 0.250 0.000 2.374 61 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 61 S C 1.735 176.414 174.600 0.131 0.000 1.037 61 S CA 1.629 59.934 58.200 0.175 0.000 1.024 61 S CB -0.265 63.020 63.200 0.142 0.000 0.861 61 S HN 0.799 nan 8.310 nan 0.000 0.456 62 A N 0.335 123.233 122.820 0.129 0.000 2.016 62 A HA 0.165 4.485 4.320 -0.001 0.000 0.217 62 A C 1.636 179.272 177.584 0.087 0.000 1.162 62 A CA 0.859 52.956 52.037 0.099 0.000 0.662 62 A CB -0.184 18.876 19.000 0.099 0.000 0.812 62 A HN 0.380 nan 8.150 nan 0.000 0.450 63 L N -0.958 120.321 121.223 0.093 0.000 2.607 63 L HA 0.242 4.582 4.340 -0.001 0.000 0.228 63 L C 1.746 178.621 176.870 0.009 0.000 1.123 63 L CA 0.741 55.615 54.840 0.058 0.000 0.890 63 L CB -0.645 41.456 42.059 0.070 0.000 1.103 63 L HN 0.303 nan 8.230 nan 0.000 0.468 64 K N 0.381 120.794 120.400 0.021 0.000 2.107 64 K HA -0.246 4.073 4.320 -0.001 0.000 0.211 64 K C 2.213 178.717 176.600 -0.160 0.000 1.049 64 K CA 2.072 58.318 56.287 -0.069 0.000 0.927 64 K CB 0.011 32.525 32.500 0.023 0.000 0.714 64 K HN 0.460 nan 8.250 nan 0.000 0.452 65 S N -0.483 115.169 115.700 -0.080 0.000 2.461 65 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 65 S C 1.697 176.238 174.600 -0.098 0.000 1.005 65 S CA 0.414 58.565 58.200 -0.083 0.000 0.942 65 S CB 0.007 63.187 63.200 -0.034 0.000 0.776 65 S HN 0.275 nan 8.310 nan 0.000 0.514 66 R N -0.572 119.873 120.500 -0.092 0.000 2.282 66 R HA 0.406 4.745 4.340 -0.001 0.000 0.195 66 R C -0.463 175.765 176.300 -0.120 0.000 0.909 66 R CA -0.167 55.877 56.100 -0.093 0.000 1.039 66 R CB 0.010 30.270 30.300 -0.066 0.000 1.015 66 R HN 0.306 nan 8.270 nan 0.000 0.513 67 L N 0.431 121.559 121.223 -0.159 0.000 2.343 67 L HA 0.344 4.683 4.340 -0.001 0.000 0.275 67 L C -0.696 176.027 176.870 -0.245 0.000 1.056 67 L CA 0.069 54.816 54.840 -0.155 0.000 0.804 67 L CB 2.092 44.110 42.059 -0.069 0.000 1.203 67 L HN -0.168 nan 8.230 nan 0.000 0.440 68 S N 3.991 119.661 115.700 -0.050 0.000 2.614 68 S HA 0.688 5.158 4.470 -0.001 0.000 0.275 68 S C -0.906 173.824 174.600 0.217 0.000 1.161 68 S CA -0.452 57.794 58.200 0.077 0.000 0.969 68 S CB 1.253 64.457 63.200 0.007 0.000 1.059 68 S HN 0.408 nan 8.310 nan 0.000 0.482 69 I N 2.603 123.396 120.570 0.371 0.000 2.646 69 I HA 0.725 4.894 4.170 -0.001 0.000 0.299 69 I C -0.039 176.206 176.117 0.214 0.000 1.036 69 I CA -0.349 61.075 61.300 0.207 0.000 1.074 69 I CB 2.237 40.307 38.000 0.116 0.000 1.258 69 I HN 0.771 nan 8.210 nan 0.000 0.430 70 S N 4.017 119.868 115.700 0.252 0.000 2.636 70 S HA 0.760 5.229 4.470 -0.001 0.000 0.268 70 S C -1.200 173.574 174.600 0.289 0.000 1.159 70 S CA -1.033 57.324 58.200 0.261 0.000 0.815 70 S CB 2.487 65.843 63.200 0.260 0.000 1.130 70 S HN 0.745 nan 8.310 nan 0.000 0.471 71 K N -0.514 120.027 120.400 0.235 0.000 2.507 71 K HA 0.746 5.066 4.320 -0.001 0.000 0.284 71 K C -2.177 174.524 176.600 0.168 0.000 1.038 71 K CA -0.847 55.492 56.287 0.087 0.000 0.903 71 K CB 1.504 34.005 32.500 0.002 0.000 1.531 71 K HN 0.488 nan 8.250 nan 0.000 0.430 72 D N -0.009 120.426 120.400 0.058 0.000 2.336 72 D HA 0.265 4.905 4.640 -0.001 0.000 0.248 72 D C -0.592 175.707 176.300 -0.000 0.000 1.326 72 D CA -0.368 53.687 54.000 0.091 0.000 0.973 72 D CB 0.926 41.844 40.800 0.196 0.000 1.255 72 D HN 0.686 nan 8.370 nan 0.000 0.558 73 N N 0.278 118.980 118.700 0.004 0.000 2.149 73 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 73 N C 1.620 177.107 175.510 -0.039 0.000 1.019 73 N CA 1.637 54.671 53.050 -0.027 0.000 0.857 73 N CB 0.229 38.712 38.487 -0.006 0.000 0.997 73 N HN 0.239 nan 8.380 nan 0.000 0.426 74 S N 0.295 115.987 115.700 -0.014 0.000 2.383 74 S HA -0.004 4.466 4.470 -0.001 0.000 0.227 74 S C 1.522 176.106 174.600 -0.026 0.000 1.026 74 S CA 0.932 59.123 58.200 -0.015 0.000 0.981 74 S CB 0.010 63.213 63.200 0.004 0.000 0.818 74 S HN 0.223 nan 8.310 nan 0.000 0.472 75 K N 0.907 121.296 120.400 -0.018 0.000 2.379 75 K HA 0.288 4.608 4.320 -0.001 0.000 0.194 75 K C 0.304 176.859 176.600 -0.075 0.000 1.031 75 K CA 0.099 56.374 56.287 -0.021 0.000 1.037 75 K CB 0.104 32.627 32.500 0.039 0.000 0.824 75 K HN 0.239 nan 8.250 nan 0.000 0.516 76 S N 1.384 117.013 115.700 -0.119 0.000 3.749 76 S HA -0.166 4.304 4.470 -0.001 0.000 0.348 76 S C -0.436 174.032 174.600 -0.219 0.000 1.045 76 S CA 0.667 58.749 58.200 -0.196 0.000 1.051 76 S CB -0.960 62.111 63.200 -0.216 0.000 0.898 76 S HN 0.449 nan 8.310 nan 0.000 0.472 77 Q N -0.300 119.348 119.800 -0.252 0.000 2.372 77 Q HA 0.682 5.022 4.340 -0.001 0.000 0.273 77 Q C -0.763 174.876 176.000 -0.602 0.000 1.078 77 Q CA -0.783 54.758 55.803 -0.437 0.000 0.806 77 Q CB 2.332 30.733 28.738 -0.561 0.000 1.332 77 Q HN 0.231 nan 8.270 nan 0.000 0.435 78 V N 2.595 122.180 119.914 -0.549 0.000 2.495 78 V HA 0.590 4.710 4.120 -0.001 0.000 0.298 78 V C -1.045 174.892 176.094 -0.261 0.000 1.031 78 V CA -0.721 61.400 62.300 -0.297 0.000 0.871 78 V CB 0.888 32.671 31.823 -0.068 0.000 0.988 78 V HN 0.567 nan 8.190 nan 0.000 0.432 79 F N 4.454 124.560 119.950 0.260 0.000 2.520 79 F HA 0.748 5.275 4.527 -0.001 0.000 0.322 79 F C -0.376 175.399 175.800 -0.041 0.000 1.103 79 F CA -0.891 57.193 58.000 0.139 0.000 0.926 79 F CB 1.846 40.870 39.000 0.040 0.000 1.154 79 F HN 0.359 nan 8.300 nan 0.000 0.453 80 L N 3.997 125.092 121.223 -0.214 0.000 2.322 80 L HA 0.621 4.961 4.340 -0.001 0.000 0.281 80 L C -1.040 175.651 176.870 -0.297 0.000 1.014 80 L CA -0.368 54.147 54.840 -0.543 0.000 0.815 80 L CB 1.225 42.427 42.059 -1.428 0.000 1.247 80 L HN 0.473 nan 8.230 nan 0.000 0.421 81 K N 6.309 126.591 120.400 -0.196 0.000 2.463 81 K HA 0.454 4.774 4.320 -0.001 0.000 0.255 81 K C -1.747 174.763 176.600 -0.150 0.000 0.942 81 K CA -0.431 55.764 56.287 -0.154 0.000 0.814 81 K CB 1.741 34.180 32.500 -0.101 0.000 1.122 81 K HN 0.842 nan 8.250 nan 0.000 0.425 82 M N 4.066 123.572 119.600 -0.157 0.000 2.197 82 M HA 0.317 4.797 4.480 -0.001 0.000 0.301 82 M C -0.898 175.326 176.300 -0.126 0.000 0.987 82 M CA -0.473 54.748 55.300 -0.131 0.000 0.921 82 M CB 1.256 33.783 32.600 -0.121 0.000 1.569 82 M HN 0.512 nan 8.290 nan 0.000 0.431 83 N N 0.802 119.433 118.700 -0.114 0.000 2.434 83 N HA 0.316 5.055 4.740 -0.001 0.000 0.266 83 N C -0.306 175.121 175.510 -0.138 0.000 1.223 83 N CA -0.537 52.447 53.050 -0.110 0.000 0.972 83 N CB 0.789 39.220 38.487 -0.092 0.000 1.207 83 N HN 0.730 nan 8.380 nan 0.000 0.525 84 S N 0.154 115.772 115.700 -0.137 0.000 3.317 84 S HA -0.178 4.292 4.470 -0.001 0.000 0.358 84 S C 0.183 174.567 174.600 -0.361 0.000 0.945 84 S CA 0.094 58.181 58.200 -0.188 0.000 1.279 84 S CB -1.624 61.486 63.200 -0.150 0.000 0.905 84 S HN 0.324 nan 8.310 nan 0.000 0.507 85 L N 2.134 123.199 121.223 -0.264 0.000 2.492 85 L HA 0.190 4.530 4.340 -0.001 0.000 0.280 85 L C 1.171 177.842 176.870 -0.333 0.000 1.240 85 L CA 0.350 55.026 54.840 -0.272 0.000 0.831 85 L CB 0.214 42.205 42.059 -0.114 0.000 1.100 85 L HN 0.495 nan 8.230 nan 0.000 0.505 86 H N -0.963 118.126 119.070 0.030 0.000 2.907 86 H HA 0.205 4.760 4.556 -0.001 0.000 0.361 86 H C 0.698 176.056 175.328 0.050 0.000 1.194 86 H CA -0.206 55.863 56.048 0.036 0.000 1.152 86 H CB 1.379 31.162 29.762 0.036 0.000 1.867 86 H HN 0.678 nan 8.280 nan 0.000 0.561 87 T N -2.037 112.638 114.554 0.201 0.000 2.788 87 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 87 T C 1.063 175.847 174.700 0.140 0.000 1.044 87 T CA 1.675 63.858 62.100 0.139 0.000 1.139 87 T CB -0.544 68.388 68.868 0.108 0.000 0.867 87 T HN 0.649 nan 8.240 nan 0.000 0.454 88 D N 1.538 122.029 120.400 0.152 0.000 2.389 88 D HA -0.116 4.523 4.640 -0.001 0.000 0.221 88 D C 1.204 177.591 176.300 0.146 0.000 0.974 88 D CA 0.679 54.758 54.000 0.131 0.000 0.923 88 D CB -0.479 40.386 40.800 0.109 0.000 0.892 88 D HN 0.337 nan 8.370 nan 0.000 0.518 89 D N -0.079 120.419 120.400 0.164 0.000 2.340 89 D HA -0.018 4.621 4.640 -0.001 0.000 0.220 89 D C 0.052 176.485 176.300 0.223 0.000 1.039 89 D CA 0.347 54.457 54.000 0.183 0.000 0.866 89 D CB -0.062 40.828 40.800 0.151 0.000 0.913 89 D HN 0.154 nan 8.370 nan 0.000 0.523 90 T N 1.611 116.267 114.554 0.170 0.000 2.793 90 T HA 0.392 4.741 4.350 -0.001 0.000 0.289 90 T C 0.282 175.077 174.700 0.158 0.000 0.956 90 T CA 0.078 62.277 62.100 0.166 0.000 1.177 90 T CB 0.746 69.693 68.868 0.131 0.000 0.897 90 T HN 0.144 nan 8.240 nan 0.000 0.533 91 A N 3.679 126.618 122.820 0.199 0.000 2.483 91 A HA 0.718 5.037 4.320 -0.001 0.000 0.294 91 A C -0.945 176.692 177.584 0.088 0.000 1.077 91 A CA -1.025 51.052 52.037 0.067 0.000 0.633 91 A CB 1.132 20.059 19.000 -0.121 0.000 1.318 91 A HN 0.673 nan 8.150 nan 0.000 0.455 92 R N 0.278 120.760 120.500 -0.030 0.000 2.294 92 R HA 0.592 4.932 4.340 -0.001 0.000 0.319 92 R C -1.749 174.432 176.300 -0.200 0.000 0.984 92 R CA -0.229 55.829 56.100 -0.070 0.000 0.861 92 R CB 0.480 30.687 30.300 -0.156 0.000 1.104 92 R HN 0.619 nan 8.270 nan 0.000 0.451 93 Y N 3.595 123.796 120.300 -0.165 0.000 2.342 93 Y HA 0.341 4.890 4.550 -0.001 0.000 0.334 93 Y C -0.663 175.176 175.900 -0.100 0.000 1.067 93 Y CA -0.298 57.796 58.100 -0.010 0.000 1.128 93 Y CB 1.180 39.700 38.460 0.100 0.000 1.200 93 Y HN 0.458 nan 8.280 nan 0.000 0.464 94 Y N 0.979 121.496 120.300 0.363 0.000 2.536 94 Y HA 0.620 5.169 4.550 -0.001 0.000 0.347 94 Y C -0.273 175.681 175.900 0.089 0.000 1.000 94 Y CA -1.418 56.838 58.100 0.259 0.000 1.051 94 Y CB 1.722 40.369 38.460 0.311 0.000 1.259 94 Y HN 0.706 nan 8.280 nan 0.000 0.468 95 c N 0.569 119.144 118.600 -0.042 0.000 2.507 95 c HA 1.027 5.597 4.570 -0.001 0.000 0.319 95 c C -0.447 173.398 174.090 -0.408 0.000 1.208 95 c CA -0.796 55.127 56.329 -0.677 0.000 1.619 95 c CB 0.355 42.168 42.510 -1.162 0.000 2.230 95 c HN 1.050 nan 8.230 nan 0.000 0.492 96 A N 3.332 125.806 122.820 -0.577 0.000 2.486 96 A HA 0.808 5.127 4.320 -0.001 0.000 0.300 96 A C -0.661 176.590 177.584 -0.555 0.000 1.048 96 A CA -0.539 51.085 52.037 -0.689 0.000 0.696 96 A CB 1.193 19.340 19.000 -1.422 0.000 1.278 96 A HN 1.030 nan 8.150 nan 0.000 0.405 97 R N 1.581 121.806 120.500 -0.458 0.000 2.298 97 R HA 0.234 4.574 4.340 -0.001 0.000 0.310 97 R C -0.547 175.537 176.300 -0.359 0.000 1.068 97 R CA 0.006 55.866 56.100 -0.400 0.000 0.957 97 R CB 0.631 30.592 30.300 -0.565 0.000 1.003 97 R HN 0.849 nan 8.270 nan 0.000 0.454 98 E N 4.500 124.534 120.200 -0.276 0.000 2.115 98 E HA 0.094 4.443 4.350 -0.001 0.000 0.282 98 E C -0.854 175.692 176.600 -0.090 0.000 0.987 98 E CA -0.501 55.760 56.400 -0.233 0.000 0.797 98 E CB 0.764 30.276 29.700 -0.312 0.000 1.086 98 E HN 0.416 nan 8.360 nan 0.000 0.397 99 R N 4.923 125.405 120.500 -0.030 0.000 2.278 99 R HA 0.113 4.453 4.340 -0.001 0.000 0.322 99 R C -0.956 175.367 176.300 0.039 0.000 1.058 99 R CA -0.277 55.902 56.100 0.132 0.000 0.991 99 R CB 0.148 30.541 30.300 0.155 0.000 1.140 99 R HN 0.638 nan 8.270 nan 0.000 0.518 100 D N 4.968 125.353 120.400 -0.025 0.000 2.812 100 D HA -0.234 4.406 4.640 -0.001 0.000 0.237 100 D C -0.767 175.636 176.300 0.172 0.000 1.162 100 D CA 1.295 55.318 54.000 0.038 0.000 0.740 100 D CB -0.992 39.890 40.800 0.136 0.000 1.000 100 D HN 0.808 nan 8.370 nan 0.000 0.416 101 Y N -2.599 117.716 120.300 0.026 0.000 3.689 101 Y HA -0.368 4.182 4.550 -0.001 0.000 0.221 101 Y C 1.103 176.992 175.900 -0.019 0.000 1.247 101 Y CA 1.416 59.519 58.100 0.005 0.000 1.671 101 Y CB -1.701 36.777 38.460 0.030 0.000 1.521 101 Y HN 0.652 nan 8.280 nan 0.000 0.632 102 R N -1.134 119.385 120.500 0.031 0.000 2.604 102 R HA 0.653 4.992 4.340 -0.001 0.000 0.261 102 R C -1.533 174.725 176.300 -0.070 0.000 1.080 102 R CA -1.202 54.901 56.100 0.006 0.000 0.917 102 R CB 0.830 31.143 30.300 0.022 0.000 1.252 102 R HN 0.153 nan 8.270 nan 0.000 0.456 103 L N 3.822 125.002 121.223 -0.072 0.000 2.312 103 L HA 0.185 4.525 4.340 -0.001 0.000 0.287 103 L C 0.348 177.152 176.870 -0.110 0.000 1.091 103 L CA -0.383 54.327 54.840 -0.217 0.000 0.846 103 L CB 0.837 42.671 42.059 -0.375 0.000 1.219 103 L HN 0.842 nan 8.230 nan 0.000 0.439 104 D N 1.316 121.606 120.400 -0.184 0.000 2.277 104 D HA -0.082 4.558 4.640 -0.001 0.000 0.209 104 D C -0.009 176.029 176.300 -0.436 0.000 0.970 104 D CA 0.713 54.553 54.000 -0.266 0.000 0.874 104 D CB 0.139 40.760 40.800 -0.298 0.000 0.982 104 D HN 0.229 nan 8.370 nan 0.000 0.504 105 Y N -0.869 119.342 120.300 -0.149 0.000 2.391 105 Y HA 0.448 4.998 4.550 -0.001 0.000 0.341 105 Y C -0.874 174.959 175.900 -0.112 0.000 0.965 105 Y CA -1.196 56.863 58.100 -0.068 0.000 1.067 105 Y CB 1.424 39.774 38.460 -0.182 0.000 1.199 105 Y HN -0.217 nan 8.280 nan 0.000 0.450 106 W N 1.337 122.641 121.300 0.008 0.000 2.689 106 W HA 0.698 5.358 4.660 -0.000 0.000 0.340 106 W C 0.405 176.962 176.519 0.064 0.000 1.060 106 W CA -1.195 56.142 57.345 -0.014 0.000 1.218 106 W CB 1.420 30.822 29.460 -0.095 0.000 1.410 106 W HN 0.684 nan 8.180 nan 0.000 0.528 107 G N 0.942 109.938 108.800 0.328 0.000 2.599 107 G HA2 0.276 4.236 3.960 -0.001 0.000 0.264 107 G HA3 0.276 4.236 3.960 -0.001 0.000 0.264 107 G C 0.407 175.515 174.900 0.346 0.000 1.200 107 G CA -0.388 44.862 45.100 0.249 0.000 0.896 107 G HN 0.492 nan 8.290 nan 0.000 0.536 108 Q N -0.342 119.587 119.800 0.214 0.000 2.224 108 Q HA 0.308 4.648 4.340 -0.001 0.000 0.203 108 Q C 1.273 177.362 176.000 0.149 0.000 0.970 108 Q CA 0.498 56.410 55.803 0.182 0.000 0.865 108 Q CB -0.808 27.987 28.738 0.095 0.000 0.922 108 Q HN 1.729 nan 8.270 nan 0.000 0.445 109 G N -1.199 107.635 108.800 0.057 0.000 2.663 109 G HA2 0.000 3.960 3.960 -0.001 0.000 0.686 109 G HA3 0.000 3.960 3.960 -0.001 0.000 0.686 109 G C -0.900 173.931 174.900 -0.115 0.000 1.246 109 G CA -0.389 44.553 45.100 -0.263 0.000 0.795 109 G HN 0.273 nan 8.290 nan 0.000 0.627 110 T N 1.127 115.623 114.554 -0.096 0.000 2.879 110 T HA 0.684 5.034 4.350 -0.001 0.000 0.290 110 T C 0.449 175.154 174.700 0.008 0.000 0.993 110 T CA 0.356 62.446 62.100 -0.016 0.000 0.975 110 T CB 0.935 69.822 68.868 0.032 0.000 0.981 110 T HN 0.952 nan 8.240 nan 0.000 0.439 111 T N 4.544 119.093 114.554 -0.008 0.000 2.869 111 T HA 0.545 4.895 4.350 -0.001 0.000 0.295 111 T C -0.472 174.246 174.700 0.030 0.000 0.987 111 T CA -0.464 61.646 62.100 0.016 0.000 1.109 111 T CB 0.715 69.573 68.868 -0.018 0.000 0.932 111 T HN 0.404 nan 8.240 nan 0.000 0.518 112 L N 3.337 124.612 121.223 0.086 0.000 2.406 112 L HA 0.502 4.841 4.340 -0.001 0.000 0.272 112 L C -0.562 176.352 176.870 0.073 0.000 0.980 112 L CA -0.215 54.654 54.840 0.048 0.000 0.831 112 L CB 1.817 43.866 42.059 -0.017 0.000 1.253 112 L HN 0.703 nan 8.230 nan 0.000 0.406 113 T N 3.542 118.114 114.554 0.031 0.000 2.772 113 T HA 0.487 4.837 4.350 -0.001 0.000 0.288 113 T C -0.357 174.389 174.700 0.076 0.000 0.994 113 T CA -0.527 61.604 62.100 0.051 0.000 0.951 113 T CB 1.404 70.255 68.868 -0.028 0.000 0.933 113 T HN 0.264 nan 8.240 nan 0.000 0.447 114 V N 3.465 123.442 119.914 0.105 0.000 2.320 114 V HA 0.629 4.748 4.120 -0.001 0.000 0.265 114 V C 0.257 176.434 176.094 0.139 0.000 1.048 114 V CA -0.092 62.268 62.300 0.101 0.000 0.865 114 V CB 0.370 32.247 31.823 0.090 0.000 1.043 114 V HN 1.001 nan 8.190 nan 0.000 0.474 115 S N 2.702 118.497 115.700 0.159 0.000 2.565 115 S HA 0.396 4.865 4.470 -0.001 0.000 0.269 115 S C 0.773 175.453 174.600 0.133 0.000 1.153 115 S CA -0.234 58.072 58.200 0.177 0.000 0.835 115 S CB 2.327 65.736 63.200 0.348 0.000 1.122 115 S HN 0.527 nan 8.310 nan 0.000 0.462 116 S N 1.270 117.013 115.700 0.072 0.000 2.501 116 S HA 0.308 4.777 4.470 -0.001 0.000 0.220 116 S C 0.975 175.571 174.600 -0.007 0.000 0.997 116 S CA 0.410 58.628 58.200 0.030 0.000 0.919 116 S CB -0.194 63.009 63.200 0.005 0.000 0.778 116 S HN 0.919 nan 8.310 nan 0.000 0.523 117 A N 2.190 124.965 122.820 -0.074 0.000 2.409 117 A HA 0.531 4.851 4.320 -0.001 0.000 0.246 117 A C 0.517 178.046 177.584 -0.092 0.000 1.099 117 A CA -0.310 51.550 52.037 -0.296 0.000 0.789 117 A CB 0.179 18.638 19.000 -0.901 0.000 1.053 117 A HN 0.394 nan 8.150 nan 0.000 0.503 118 S N -0.858 114.766 115.700 -0.128 0.000 2.599 118 S HA 0.586 5.055 4.470 -0.001 0.000 0.294 118 S C -0.273 174.498 174.600 0.285 0.000 1.094 118 S CA -0.656 57.620 58.200 0.126 0.000 0.931 118 S CB 1.081 64.314 63.200 0.056 0.000 1.093 118 S HN 0.745 nan 8.310 nan 0.000 0.488 119 T N 3.086 117.829 114.554 0.316 0.000 2.849 119 T HA 0.257 4.607 4.350 -0.001 0.000 0.289 119 T C -0.245 174.616 174.700 0.268 0.000 1.010 119 T CA 0.515 62.813 62.100 0.330 0.000 1.161 119 T CB -0.297 68.691 68.868 0.199 0.000 0.989 119 T HN 0.687 nan 8.240 nan 0.000 0.523 120 T N 6.344 121.096 114.554 0.330 0.000 2.991 120 T HA 0.447 4.797 4.350 -0.001 0.000 0.303 120 T C -2.626 172.227 174.700 0.256 0.000 1.015 120 T CA -1.215 61.024 62.100 0.231 0.000 1.007 120 T CB 1.976 70.956 68.868 0.186 0.000 1.034 120 T HN 0.223 nan 8.240 nan 0.000 0.446 121 P HA 0.308 nan 4.420 nan 0.000 0.272 121 P C -2.542 174.799 177.300 0.069 0.000 1.230 121 P CA -1.502 61.694 63.100 0.162 0.000 0.788 121 P CB -0.173 31.591 31.700 0.107 0.000 0.949 122 P HA 0.153 nan 4.420 nan 0.000 0.279 122 P C -0.984 176.250 177.300 -0.109 0.000 1.252 122 P CA -0.264 62.807 63.100 -0.049 0.000 0.811 122 P CB 0.742 32.289 31.700 -0.254 0.000 1.035 123 S N 0.359 115.948 115.700 -0.184 0.000 2.498 123 S HA 0.367 4.836 4.470 -0.001 0.000 0.324 123 S C -0.086 174.058 174.600 -0.759 0.000 1.071 123 S CA -0.638 57.306 58.200 -0.427 0.000 1.113 123 S CB 0.637 63.612 63.200 -0.375 0.000 0.976 123 S HN 0.191 nan 8.310 nan 0.000 0.462 124 V N 4.661 124.174 119.914 -0.670 0.000 2.370 124 V HA 0.561 4.681 4.120 -0.001 0.000 0.279 124 V C -0.934 174.857 176.094 -0.505 0.000 1.029 124 V CA -0.501 61.488 62.300 -0.518 0.000 0.870 124 V CB 0.133 31.795 31.823 -0.268 0.000 0.984 124 V HN 0.723 nan 8.190 nan 0.000 0.451 125 F N 5.847 125.807 119.950 0.017 0.000 2.551 125 F HA 0.669 5.195 4.527 -0.001 0.000 0.316 125 F C -2.292 173.532 175.800 0.040 0.000 1.089 125 F CA -3.079 54.937 58.000 0.027 0.000 0.915 125 F CB 1.889 40.909 39.000 0.034 0.000 1.186 125 F HN 0.277 nan 8.300 nan 0.000 0.456 126 P HA 0.322 nan 4.420 nan 0.000 0.277 126 P C -1.013 176.395 177.300 0.179 0.000 1.240 126 P CA -0.280 62.927 63.100 0.178 0.000 0.798 126 P CB 1.582 33.368 31.700 0.143 0.000 0.979 127 L N 1.779 123.113 121.223 0.185 0.000 2.324 127 L HA 0.592 4.931 4.340 -0.001 0.000 0.274 127 L C 0.292 177.237 176.870 0.126 0.000 1.012 127 L CA -0.617 54.312 54.840 0.148 0.000 0.859 127 L CB 1.167 43.327 42.059 0.168 0.000 1.224 127 L HN 0.401 nan 8.230 nan 0.000 0.429 128 A N 4.236 127.111 122.820 0.092 0.000 2.337 128 A HA 0.856 5.176 4.320 -0.001 0.000 0.331 128 A C -2.047 175.567 177.584 0.049 0.000 1.137 128 A CA -1.240 50.840 52.037 0.071 0.000 0.807 128 A CB 1.119 20.159 19.000 0.067 0.000 1.250 128 A HN 0.494 nan 8.150 nan 0.000 0.468 129 P HA 0.346 nan 4.420 nan 0.000 0.197 129 P C 0.639 177.951 177.300 0.021 0.000 1.076 129 P CA 1.243 64.359 63.100 0.027 0.000 0.876 129 P CB 0.004 31.716 31.700 0.020 0.000 0.705 130 G N -3.161 105.650 108.800 0.017 0.000 2.358 130 G HA2 0.178 4.137 3.960 -0.001 0.000 0.303 130 G HA3 0.178 4.137 3.960 -0.001 0.000 0.303 130 G C 0.452 175.358 174.900 0.011 0.000 1.537 130 G CA 0.047 45.155 45.100 0.013 0.000 0.928 130 G HN -0.020 nan 8.290 nan 0.000 0.656 131 S N 0.117 115.822 115.700 0.009 0.000 2.392 131 S HA -0.186 4.283 4.470 -0.001 0.000 0.232 131 S C 2.909 177.513 174.600 0.006 0.000 1.041 131 S CA 2.638 60.843 58.200 0.008 0.000 1.026 131 S CB -0.471 62.733 63.200 0.007 0.000 0.845 131 S HN 1.626 nan 8.310 nan 0.000 0.465 132 A N 1.848 124.672 122.820 0.006 0.000 1.903 132 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 132 A C 2.420 180.007 177.584 0.005 0.000 1.191 132 A CA 2.124 54.164 52.037 0.005 0.000 0.638 132 A CB -1.328 17.675 19.000 0.005 0.000 0.823 132 A HN 0.608 nan 8.150 nan 0.000 0.451 133 A N -1.402 121.422 122.820 0.006 0.000 1.978 133 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 133 A C 2.060 179.646 177.584 0.003 0.000 1.170 133 A CA 1.700 53.740 52.037 0.005 0.000 0.636 133 A CB -0.523 18.482 19.000 0.007 0.000 0.810 133 A HN 0.649 nan 8.150 nan 0.000 0.448 134 Q N -0.534 119.268 119.800 0.003 0.000 2.515 134 Q HA -0.059 4.281 4.340 -0.001 0.000 0.212 134 Q C 0.875 176.875 176.000 0.001 0.000 0.970 134 Q CA 1.108 56.912 55.803 0.001 0.000 0.941 134 Q CB -0.189 28.551 28.738 0.003 0.000 0.998 134 Q HN 0.693 nan 8.270 nan 0.000 0.518 135 T N -0.187 114.367 114.554 0.001 0.000 3.067 135 T HA -0.004 4.345 4.350 -0.001 0.000 0.261 135 T C 0.517 175.217 174.700 -0.001 0.000 1.110 135 T CA 0.094 62.194 62.100 0.000 0.000 1.113 135 T CB -0.007 68.862 68.868 0.001 0.000 0.917 135 T HN 0.180 nan 8.240 nan 0.000 0.499 136 N N 0.919 119.619 118.700 -0.001 0.000 2.476 136 N HA 0.163 4.902 4.740 -0.001 0.000 0.275 136 N C 1.382 176.889 175.510 -0.005 0.000 1.190 136 N CA 0.069 53.118 53.050 -0.002 0.000 0.977 136 N CB 1.322 39.808 38.487 -0.002 0.000 1.200 136 N HN -0.002 nan 8.380 nan 0.000 0.515 137 S N 0.528 116.224 115.700 -0.006 0.000 2.419 137 S HA 0.017 4.487 4.470 -0.001 0.000 0.233 137 S C 0.581 175.173 174.600 -0.013 0.000 1.016 137 S CA 0.867 59.062 58.200 -0.009 0.000 0.974 137 S CB -0.270 62.925 63.200 -0.008 0.000 0.786 137 S HN 0.590 nan 8.310 nan 0.000 0.492 138 M N 1.216 120.808 119.600 -0.014 0.000 2.531 138 M HA 0.567 5.047 4.480 -0.001 0.000 0.286 138 M C -1.544 174.745 176.300 -0.020 0.000 1.232 138 M CA -0.950 54.336 55.300 -0.022 0.000 0.877 138 M CB 2.782 35.365 32.600 -0.028 0.000 1.726 138 M HN 0.018 nan 8.290 nan 0.000 0.463 139 V N -1.479 118.418 119.914 -0.029 0.000 2.769 139 V HA 0.800 4.920 4.120 -0.001 0.000 0.312 139 V C -0.510 175.556 176.094 -0.047 0.000 1.061 139 V CA -0.530 61.753 62.300 -0.027 0.000 0.931 139 V CB 1.690 33.500 31.823 -0.022 0.000 1.010 139 V HN 0.865 nan 8.190 nan 0.000 0.433 140 T N 5.313 119.849 114.554 -0.031 0.000 2.779 140 T HA 0.749 5.098 4.350 -0.001 0.000 0.280 140 T C -0.236 174.447 174.700 -0.028 0.000 0.987 140 T CA -0.237 61.839 62.100 -0.040 0.000 0.966 140 T CB 0.963 69.834 68.868 0.004 0.000 0.933 140 T HN 0.609 nan 8.240 nan 0.000 0.442 141 L N 1.621 122.800 121.223 -0.074 0.000 2.341 141 L HA 1.011 5.351 4.340 -0.001 0.000 0.267 141 L C 0.738 177.648 176.870 0.066 0.000 1.022 141 L CA -1.081 53.755 54.840 -0.007 0.000 0.844 141 L CB 1.623 43.653 42.059 -0.048 0.000 1.436 141 L HN 0.794 nan 8.230 nan 0.000 0.483 142 G N -1.336 107.611 108.800 0.245 0.000 2.550 142 G HA2 0.533 4.493 3.960 -0.001 0.000 0.293 142 G HA3 0.533 4.493 3.960 -0.001 0.000 0.293 142 G C -2.358 172.812 174.900 0.451 0.000 1.402 142 G CA -0.320 45.012 45.100 0.387 0.000 0.784 142 G HN 0.584 nan 8.290 nan 0.000 0.482 143 c N -0.342 118.483 118.600 0.375 0.000 2.608 143 c HA 0.691 5.260 4.570 -0.001 0.000 0.325 143 c C -0.744 173.453 174.090 0.178 0.000 1.147 143 c CA -0.593 55.856 56.329 0.202 0.000 1.359 143 c CB 0.709 43.230 42.510 0.019 0.000 1.912 143 c HN 0.821 nan 8.230 nan 0.000 0.466 144 L N 5.061 126.385 121.223 0.168 0.000 2.295 144 L HA 0.815 5.155 4.340 -0.001 0.000 0.285 144 L C -0.667 176.245 176.870 0.071 0.000 1.035 144 L CA 0.103 55.052 54.840 0.182 0.000 0.806 144 L CB 1.611 43.845 42.059 0.292 0.000 1.214 144 L HN 0.487 nan 8.230 nan 0.000 0.426 145 V N 5.347 125.308 119.914 0.078 0.000 2.327 145 V HA 0.446 4.566 4.120 -0.001 0.000 0.272 145 V C -0.040 176.154 176.094 0.167 0.000 1.019 145 V CA -0.775 61.536 62.300 0.018 0.000 0.814 145 V CB 0.749 32.560 31.823 -0.020 0.000 1.040 145 V HN 0.665 nan 8.190 nan 0.000 0.440 146 K N 2.236 122.684 120.400 0.080 0.000 2.164 146 K HA 0.605 4.925 4.320 -0.001 0.000 0.258 146 K C 0.890 177.570 176.600 0.134 0.000 0.951 146 K CA 0.075 56.451 56.287 0.149 0.000 0.844 146 K CB 1.740 34.379 32.500 0.231 0.000 1.099 146 K HN 0.956 nan 8.250 nan 0.000 0.435 147 G N 3.551 112.416 108.800 0.108 0.000 2.370 147 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.293 147 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.293 147 G C -0.617 174.350 174.900 0.112 0.000 0.992 147 G CA 1.049 46.188 45.100 0.065 0.000 1.247 147 G HN 0.623 nan 8.290 nan 0.000 0.505 148 Y N -1.434 118.898 120.300 0.054 0.000 2.587 148 Y HA 0.892 5.442 4.550 -0.001 0.000 0.337 148 Y C -0.563 175.480 175.900 0.238 0.000 1.065 148 Y CA -3.182 54.916 58.100 -0.004 0.000 1.126 148 Y CB 1.615 39.903 38.460 -0.288 0.000 1.279 148 Y HN 0.512 nan 8.280 nan 0.000 0.489 149 F N 3.177 123.263 119.950 0.226 0.000 2.654 149 F HA 0.612 5.139 4.527 -0.001 0.000 0.314 149 F C -3.035 173.040 175.800 0.457 0.000 1.116 149 F CA -1.997 56.190 58.000 0.312 0.000 1.017 149 F CB 2.254 41.325 39.000 0.118 0.000 1.285 149 F HN 0.472 nan 8.300 nan 0.000 0.448 150 P HA 0.242 nan 4.420 nan 0.000 0.306 150 P C -0.968 176.353 177.300 0.035 0.000 1.309 150 P CA -0.176 62.545 63.100 -0.631 0.000 0.759 150 P CB 1.120 32.431 31.700 -0.648 0.000 1.314 151 E N 0.076 120.167 120.200 -0.181 0.000 2.345 151 E HA 0.316 4.666 4.350 -0.001 0.000 0.259 151 E C -1.799 174.780 176.600 -0.036 0.000 1.117 151 E CA -1.319 54.987 56.400 -0.157 0.000 0.913 151 E CB 0.142 29.560 29.700 -0.471 0.000 1.057 151 E HN 0.418 nan 8.360 nan 0.000 0.432 152 P HA 0.369 nan 4.420 nan 0.000 0.286 152 P C -0.916 176.410 177.300 0.043 0.000 1.292 152 P CA -0.585 62.514 63.100 -0.002 0.000 0.842 152 P CB 1.390 33.068 31.700 -0.037 0.000 1.207 153 V N -0.192 119.680 119.914 -0.070 0.000 2.735 153 V HA 0.391 4.511 4.120 -0.001 0.000 0.310 153 V C -0.177 175.843 176.094 -0.123 0.000 1.061 153 V CA -0.313 61.879 62.300 -0.180 0.000 0.913 153 V CB 2.213 33.691 31.823 -0.575 0.000 1.005 153 V HN 0.578 nan 8.190 nan 0.000 0.428 154 T N 3.945 118.431 114.554 -0.113 0.000 2.772 154 T HA 0.532 4.882 4.350 -0.001 0.000 0.288 154 T C -0.430 174.201 174.700 -0.115 0.000 0.994 154 T CA -0.285 61.762 62.100 -0.089 0.000 0.951 154 T CB 1.255 70.082 68.868 -0.068 0.000 0.933 154 T HN 0.338 nan 8.240 nan 0.000 0.447 155 V N 3.926 123.777 119.914 -0.106 0.000 2.427 155 V HA 0.632 4.752 4.120 -0.001 0.000 0.286 155 V C 0.425 176.426 176.094 -0.155 0.000 1.034 155 V CA -0.410 61.794 62.300 -0.161 0.000 0.893 155 V CB 1.741 33.488 31.823 -0.127 0.000 0.982 155 V HN 0.909 nan 8.190 nan 0.000 0.452 156 T N 3.284 117.682 114.554 -0.260 0.000 2.903 156 T HA 0.553 4.902 4.350 -0.001 0.000 0.299 156 T C -1.507 172.997 174.700 -0.327 0.000 1.093 156 T CA -0.399 61.602 62.100 -0.166 0.000 1.002 156 T CB 1.426 70.247 68.868 -0.079 0.000 1.127 156 T HN 0.580 nan 8.240 nan 0.000 0.488 157 W N 1.685 122.976 121.300 -0.015 0.000 2.573 157 W HA 0.430 5.090 4.660 0.000 0.000 0.326 157 W C 0.418 176.930 176.519 -0.011 0.000 1.049 157 W CA -0.451 56.888 57.345 -0.011 0.000 1.220 157 W CB 0.610 30.063 29.460 -0.013 0.000 1.373 157 W HN 0.687 nan 8.180 nan 0.000 0.507 158 N N 1.873 120.713 118.700 0.232 0.000 2.698 158 N HA -0.253 4.487 4.740 -0.001 0.000 0.258 158 N C 0.136 175.690 175.510 0.073 0.000 0.978 158 N CA 1.629 54.758 53.050 0.131 0.000 0.777 158 N CB -1.395 37.171 38.487 0.132 0.000 0.907 158 N HN 0.509 nan 8.380 nan 0.000 0.543 159 S N -2.878 112.843 115.700 0.034 0.000 3.581 159 S HA -0.152 4.317 4.470 -0.001 0.000 0.354 159 S C 1.489 176.103 174.600 0.022 0.000 1.059 159 S CA 1.684 59.890 58.200 0.010 0.000 1.060 159 S CB -1.667 61.537 63.200 0.006 0.000 0.908 159 S HN 1.582 nan 8.310 nan 0.000 0.475 160 G N -0.612 108.215 108.800 0.045 0.000 2.217 160 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.246 160 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.246 160 G C 0.738 175.670 174.900 0.053 0.000 0.990 160 G CA 0.496 45.625 45.100 0.048 0.000 0.627 160 G HN 0.994 nan 8.290 nan 0.000 0.522 161 S N -0.680 115.053 115.700 0.056 0.000 2.561 161 S HA 0.262 4.732 4.470 -0.001 0.000 0.225 161 S C 0.555 175.185 174.600 0.049 0.000 0.977 161 S CA 0.852 59.078 58.200 0.044 0.000 0.926 161 S CB 0.222 63.445 63.200 0.038 0.000 0.769 161 S HN 0.554 nan 8.310 nan 0.000 0.533 162 L N 2.314 123.587 121.223 0.084 0.000 2.356 162 L HA 0.429 4.769 4.340 -0.001 0.000 0.264 162 L C 0.757 177.662 176.870 0.059 0.000 1.029 162 L CA -0.184 54.695 54.840 0.065 0.000 0.897 162 L CB 0.601 42.720 42.059 0.102 0.000 1.256 162 L HN 0.062 nan 8.230 nan 0.000 0.444 163 S N 0.017 115.724 115.700 0.012 0.000 2.506 163 S HA 0.162 4.632 4.470 -0.001 0.000 0.219 163 S C 0.641 175.210 174.600 -0.052 0.000 1.031 163 S CA 0.235 58.435 58.200 0.000 0.000 0.911 163 S CB -0.088 63.115 63.200 0.004 0.000 0.812 163 S HN 0.580 nan 8.310 nan 0.000 0.497 164 S N 1.173 116.831 115.700 -0.071 0.000 2.565 164 S HA 0.578 5.048 4.470 -0.001 0.000 0.276 164 S C 1.146 175.648 174.600 -0.165 0.000 1.326 164 S CA -0.023 58.117 58.200 -0.100 0.000 1.045 164 S CB 0.414 63.569 63.200 -0.075 0.000 0.918 164 S HN 1.461 nan 8.310 nan 0.000 0.505 165 G N 0.868 109.548 108.800 -0.201 0.000 2.283 165 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.280 165 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.280 165 G C -0.096 174.547 174.900 -0.429 0.000 1.029 165 G CA 0.184 45.102 45.100 -0.304 0.000 0.840 165 G HN 1.035 nan 8.290 nan 0.000 0.505 166 V N 1.828 121.518 119.914 -0.374 0.000 2.439 166 V HA 0.503 4.623 4.120 -0.001 0.000 0.282 166 V C 0.024 175.918 176.094 -0.334 0.000 1.039 166 V CA -0.862 61.253 62.300 -0.308 0.000 0.913 166 V CB 1.520 33.280 31.823 -0.105 0.000 0.983 166 V HN 0.389 nan 8.190 nan 0.000 0.460 167 H N 2.285 121.293 119.070 -0.103 0.000 2.646 167 H HA 0.436 4.992 4.556 -0.001 0.000 0.328 167 H C -0.317 174.821 175.328 -0.317 0.000 0.998 167 H CA -0.412 55.466 56.048 -0.283 0.000 1.225 167 H CB 1.931 31.430 29.762 -0.439 0.000 1.457 167 H HN 0.540 nan 8.280 nan 0.000 0.505 168 T N 4.600 119.051 114.554 -0.173 0.000 2.795 168 T HA 0.361 4.711 4.350 -0.001 0.000 0.282 168 T C 0.070 174.620 174.700 -0.250 0.000 0.980 168 T CA -0.492 61.573 62.100 -0.057 0.000 1.012 168 T CB 0.337 69.234 68.868 0.048 0.000 0.936 168 T HN 0.173 nan 8.240 nan 0.000 0.457 169 F N 4.138 124.160 119.950 0.120 0.000 2.408 169 F HA 0.400 4.926 4.527 -0.001 0.000 0.344 169 F C -1.673 174.177 175.800 0.082 0.000 1.112 169 F CA -2.706 55.347 58.000 0.089 0.000 1.096 169 F CB 0.422 39.471 39.000 0.081 0.000 1.129 169 F HN 0.318 nan 8.300 nan 0.000 0.486 170 P HA 0.017 nan 4.420 nan 0.000 0.266 170 P C -0.553 176.849 177.300 0.170 0.000 1.186 170 P CA -0.175 63.011 63.100 0.145 0.000 0.767 170 P CB 0.387 32.156 31.700 0.116 0.000 0.820 171 A N 2.810 125.710 122.820 0.134 0.000 2.445 171 A HA 0.373 4.693 4.320 -0.001 0.000 0.242 171 A C -0.002 177.702 177.584 0.200 0.000 1.075 171 A CA -0.184 51.950 52.037 0.163 0.000 0.777 171 A CB 0.068 19.091 19.000 0.039 0.000 1.013 171 A HN 0.371 nan 8.150 nan 0.000 0.493 172 V N 2.313 122.360 119.914 0.222 0.000 2.628 172 V HA 0.429 4.548 4.120 -0.001 0.000 0.306 172 V C -0.489 175.707 176.094 0.169 0.000 1.045 172 V CA -0.576 61.829 62.300 0.175 0.000 0.905 172 V CB 1.551 33.436 31.823 0.104 0.000 0.997 172 V HN 0.810 nan 8.190 nan 0.000 0.436 173 L N 3.514 124.780 121.223 0.072 0.000 2.262 173 L HA 0.497 4.837 4.340 -0.001 0.000 0.288 173 L C 0.670 177.467 176.870 -0.123 0.000 1.035 173 L CA 0.315 55.047 54.840 -0.180 0.000 0.820 173 L CB 1.347 43.222 42.059 -0.307 0.000 1.204 173 L HN 0.787 nan 8.230 nan 0.000 0.424 174 Q N 2.654 122.373 119.800 -0.135 0.000 1.909 174 Q HA 0.241 4.580 4.340 -0.001 0.000 0.209 174 Q C -0.283 175.654 176.000 -0.106 0.000 0.974 174 Q CA 1.350 57.102 55.803 -0.087 0.000 0.851 174 Q CB 0.282 28.983 28.738 -0.062 0.000 0.904 174 Q HN 0.675 nan 8.270 nan 0.000 0.445 175 S N 1.196 116.819 115.700 -0.128 0.000 2.389 175 S HA 0.273 4.742 4.470 -0.001 0.000 0.201 175 S C -1.468 173.017 174.600 -0.192 0.000 1.422 175 S CA -0.318 57.803 58.200 -0.132 0.000 1.216 175 S CB 0.745 63.889 63.200 -0.094 0.000 1.130 175 S HN 0.436 nan 8.310 nan 0.000 0.465 176 D N 1.404 121.653 120.400 -0.251 0.000 2.882 176 D HA -0.162 4.477 4.640 -0.001 0.000 0.229 176 D C -0.441 175.615 176.300 -0.406 0.000 1.167 176 D CA 1.163 54.921 54.000 -0.403 0.000 0.759 176 D CB -0.818 39.713 40.800 -0.448 0.000 1.088 176 D HN 0.460 nan 8.370 nan 0.000 0.425 177 L N -0.425 120.617 121.223 -0.302 0.000 2.445 177 L HA 0.398 4.738 4.340 -0.001 0.000 0.262 177 L C -0.566 176.092 176.870 -0.354 0.000 0.974 177 L CA -0.936 53.775 54.840 -0.215 0.000 0.822 177 L CB 1.775 43.760 42.059 -0.122 0.000 1.339 177 L HN -0.223 nan 8.230 nan 0.000 0.409 178 Y N 0.284 120.385 120.300 -0.332 0.000 2.387 178 Y HA 0.551 5.101 4.550 -0.001 0.000 0.330 178 Y C 0.279 175.918 175.900 -0.434 0.000 1.133 178 Y CA -0.458 57.329 58.100 -0.521 0.000 1.152 178 Y CB 2.279 40.083 38.460 -1.094 0.000 1.215 178 Y HN 0.341 nan 8.280 nan 0.000 0.466 179 T N 4.489 119.062 114.554 0.033 0.000 2.879 179 T HA 0.594 4.944 4.350 -0.001 0.000 0.290 179 T C -1.322 173.504 174.700 0.210 0.000 0.993 179 T CA -0.612 61.569 62.100 0.136 0.000 0.975 179 T CB 1.016 69.945 68.868 0.101 0.000 0.981 179 T HN 0.530 nan 8.240 nan 0.000 0.439 180 L N 2.657 124.048 121.223 0.280 0.000 2.350 180 L HA 0.900 5.239 4.340 -0.001 0.000 0.260 180 L C -0.883 176.119 176.870 0.220 0.000 1.015 180 L CA -0.428 54.569 54.840 0.262 0.000 0.821 180 L CB 2.048 44.294 42.059 0.311 0.000 1.370 180 L HN 0.827 nan 8.230 nan 0.000 0.416 181 S N 0.677 116.531 115.700 0.257 0.000 2.556 181 S HA 0.879 5.348 4.470 -0.001 0.000 0.271 181 S C -1.116 173.735 174.600 0.419 0.000 1.135 181 S CA -0.377 57.989 58.200 0.276 0.000 0.858 181 S CB 1.712 65.036 63.200 0.207 0.000 1.114 181 S HN 0.830 nan 8.310 nan 0.000 0.468 182 S N 0.190 116.139 115.700 0.414 0.000 2.546 182 S HA 0.883 5.352 4.470 -0.001 0.000 0.274 182 S C -0.660 174.260 174.600 0.534 0.000 1.121 182 S CA -0.574 57.920 58.200 0.490 0.000 0.887 182 S CB 1.413 64.882 63.200 0.448 0.000 1.094 182 S HN 1.712 nan 8.310 nan 0.000 0.474 183 S N 0.482 116.441 115.700 0.432 0.000 2.568 183 S HA 0.870 5.339 4.470 -0.001 0.000 0.293 183 S C -0.955 173.569 174.600 -0.127 0.000 1.089 183 S CA -0.855 57.473 58.200 0.214 0.000 0.945 183 S CB 1.550 64.907 63.200 0.261 0.000 1.077 183 S HN 1.586 nan 8.310 nan 0.000 0.485 184 V N 1.320 120.967 119.914 -0.444 0.000 2.841 184 V HA 0.751 4.870 4.120 -0.001 0.000 0.310 184 V C -1.145 174.708 176.094 -0.401 0.000 1.090 184 V CA -0.147 61.749 62.300 -0.674 0.000 0.930 184 V CB 2.371 33.398 31.823 -1.325 0.000 1.014 184 V HN 1.147 nan 8.190 nan 0.000 0.425 185 T N 5.735 120.106 114.554 -0.304 0.000 2.792 185 T HA 0.695 5.045 4.350 -0.001 0.000 0.280 185 T C -0.643 173.953 174.700 -0.173 0.000 0.990 185 T CA -0.338 61.651 62.100 -0.184 0.000 0.960 185 T CB 1.312 70.110 68.868 -0.117 0.000 0.939 185 T HN 1.080 nan 8.240 nan 0.000 0.439 186 V N 1.287 121.119 119.914 -0.137 0.000 2.962 186 V HA 0.825 4.945 4.120 -0.001 0.000 0.313 186 V C -2.869 173.185 176.094 -0.066 0.000 1.099 186 V CA -3.252 58.985 62.300 -0.105 0.000 0.971 186 V CB 1.945 33.700 31.823 -0.113 0.000 1.028 186 V HN 0.549 nan 8.190 nan 0.000 0.430 187 P HA 0.149 nan 4.420 nan 0.000 0.268 187 P C 0.651 177.934 177.300 -0.027 0.000 1.205 187 P CA 0.260 63.340 63.100 -0.034 0.000 0.771 187 P CB 1.221 32.904 31.700 -0.028 0.000 0.858 188 S N 1.529 117.216 115.700 -0.020 0.000 2.537 188 S HA -0.104 4.366 4.470 -0.001 0.000 0.240 188 S C 1.797 176.391 174.600 -0.010 0.000 0.981 188 S CA 1.381 59.572 58.200 -0.014 0.000 0.948 188 S CB -0.546 62.648 63.200 -0.010 0.000 0.759 188 S HN 0.591 nan 8.310 nan 0.000 0.531 189 S N 2.339 118.032 115.700 -0.011 0.000 2.345 189 S HA -0.030 4.440 4.470 -0.001 0.000 0.220 189 S C -0.591 174.005 174.600 -0.005 0.000 1.031 189 S CA 0.777 58.972 58.200 -0.007 0.000 0.996 189 S CB -1.922 61.274 63.200 -0.008 0.000 0.882 189 S HN 0.389 nan 8.310 nan 0.000 0.445 190 P HA -0.050 nan 4.420 nan 0.000 0.208 190 P C 0.751 178.051 177.300 -0.000 0.000 1.195 190 P CA 0.939 64.036 63.100 -0.005 0.000 0.927 190 P CB 0.084 31.776 31.700 -0.014 0.000 0.778 191 R N -0.209 120.289 120.500 -0.003 0.000 2.297 191 R HA 0.167 4.506 4.340 -0.001 0.000 0.308 191 R C -1.879 174.424 176.300 0.006 0.000 1.029 191 R CA -1.606 54.497 56.100 0.006 0.000 0.929 191 R CB 0.318 30.621 30.300 0.006 0.000 1.046 191 R HN 0.044 nan 8.270 nan 0.000 0.461 192 P HA 0.082 nan 4.420 nan 0.000 0.235 192 P C 0.795 178.106 177.300 0.018 0.000 1.177 192 P CA 0.358 63.469 63.100 0.019 0.000 0.785 192 P CB 0.422 32.134 31.700 0.019 0.000 0.885 193 S N -0.333 115.375 115.700 0.013 0.000 2.400 193 S HA -0.185 4.284 4.470 -0.001 0.000 0.234 193 S C 0.789 175.398 174.600 0.014 0.000 1.049 193 S CA 1.470 59.677 58.200 0.012 0.000 1.039 193 S CB -0.599 62.605 63.200 0.008 0.000 0.856 193 S HN 0.359 nan 8.310 nan 0.000 0.465 194 E N -0.019 120.191 120.200 0.016 0.000 2.244 194 E HA 0.411 4.760 4.350 -0.001 0.000 0.266 194 E C -0.966 175.652 176.600 0.030 0.000 0.914 194 E CA -0.399 56.013 56.400 0.020 0.000 0.794 194 E CB 1.594 31.304 29.700 0.016 0.000 1.210 194 E HN -0.056 nan 8.360 nan 0.000 0.414 195 T N 1.296 115.872 114.554 0.037 0.000 2.869 195 T HA 0.323 4.672 4.350 -0.001 0.000 0.295 195 T C -0.571 174.173 174.700 0.073 0.000 0.987 195 T CA -0.419 61.712 62.100 0.052 0.000 1.109 195 T CB 0.553 69.448 68.868 0.045 0.000 0.932 195 T HN 0.082 nan 8.240 nan 0.000 0.518 196 V N 3.975 123.951 119.914 0.104 0.000 2.483 196 V HA 0.494 4.614 4.120 -0.001 0.000 0.297 196 V C 0.012 176.242 176.094 0.227 0.000 1.027 196 V CA -0.759 61.647 62.300 0.176 0.000 0.855 196 V CB 1.954 33.875 31.823 0.164 0.000 0.995 196 V HN 0.985 nan 8.190 nan 0.000 0.424 197 T N 3.030 117.722 114.554 0.230 0.000 2.863 197 T HA 0.320 4.669 4.350 -0.001 0.000 0.285 197 T C -0.533 174.156 174.700 -0.019 0.000 1.009 197 T CA -0.394 61.770 62.100 0.108 0.000 0.989 197 T CB 1.573 70.462 68.868 0.035 0.000 1.004 197 T HN 0.826 nan 8.240 nan 0.000 0.455 198 c N 4.915 123.328 118.600 -0.311 0.000 2.225 198 c HA 0.553 5.123 4.570 -0.001 0.000 0.323 198 c C -0.361 173.442 174.090 -0.478 0.000 1.164 198 c CA -1.094 54.731 56.329 -0.839 0.000 1.565 198 c CB -2.214 39.671 42.510 -1.042 0.000 2.124 198 c HN 0.862 nan 8.230 nan 0.000 0.461 199 N N 4.150 122.611 118.700 -0.398 0.000 2.414 199 N HA 0.471 5.210 4.740 -0.001 0.000 0.256 199 N C -0.889 174.467 175.510 -0.256 0.000 1.029 199 N CA -0.430 52.473 53.050 -0.245 0.000 0.948 199 N CB 1.445 39.838 38.487 -0.157 0.000 1.102 199 N HN 0.430 nan 8.380 nan 0.000 0.496 200 V N 1.174 120.956 119.914 -0.220 0.000 2.357 200 V HA 0.721 4.840 4.120 -0.001 0.000 0.284 200 V C -0.105 175.896 176.094 -0.154 0.000 1.018 200 V CA -0.807 61.371 62.300 -0.203 0.000 0.841 200 V CB 0.775 32.467 31.823 -0.218 0.000 0.991 200 V HN 0.835 nan 8.190 nan 0.000 0.437 201 A N 3.802 126.542 122.820 -0.134 0.000 2.331 201 A HA 0.668 4.987 4.320 -0.001 0.000 0.320 201 A C -0.597 176.946 177.584 -0.067 0.000 1.138 201 A CA -0.512 51.469 52.037 -0.092 0.000 0.790 201 A CB 0.718 19.670 19.000 -0.081 0.000 1.206 201 A HN 0.945 nan 8.150 nan 0.000 0.470 202 H N 4.564 123.534 119.070 -0.167 0.000 2.786 202 H HA 0.283 4.838 4.556 -0.001 0.000 0.284 202 H C -2.180 173.091 175.328 -0.096 0.000 1.104 202 H CA -2.065 53.881 56.048 -0.170 0.000 1.339 202 H CB 1.715 31.368 29.762 -0.183 0.000 1.427 202 H HN 0.412 nan 8.280 nan 0.000 0.497 203 P HA -0.140 nan 4.420 nan 0.000 0.213 203 P C 1.336 178.451 177.300 -0.309 0.000 1.170 203 P CA 1.588 64.549 63.100 -0.233 0.000 0.898 203 P CB 0.020 31.620 31.700 -0.166 0.000 0.787 204 A N -1.012 121.516 122.820 -0.487 0.000 2.298 204 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 204 A C 1.746 179.177 177.584 -0.255 0.000 1.193 204 A CA 1.951 53.765 52.037 -0.371 0.000 0.697 204 A CB -1.187 17.570 19.000 -0.405 0.000 0.774 204 A HN 0.248 nan 8.150 nan 0.000 0.492 205 S N -2.291 113.269 115.700 -0.232 0.000 2.744 205 S HA 0.213 4.683 4.470 -0.001 0.000 0.265 205 S C 0.617 175.200 174.600 -0.027 0.000 1.065 205 S CA 0.397 58.574 58.200 -0.039 0.000 1.191 205 S CB 0.496 63.770 63.200 0.123 0.000 1.150 205 S HN 0.720 nan 8.310 nan 0.000 0.646 206 S N 1.613 117.276 115.700 -0.061 0.000 3.586 206 S HA -0.134 4.336 4.470 -0.001 0.000 0.309 206 S C 0.056 174.643 174.600 -0.022 0.000 1.195 206 S CA 0.860 59.037 58.200 -0.039 0.000 0.895 206 S CB -2.020 61.164 63.200 -0.026 0.000 0.983 206 S HN 0.590 nan 8.310 nan 0.000 0.563 207 T N 2.139 116.685 114.554 -0.013 0.000 2.799 207 T HA 0.495 4.844 4.350 -0.001 0.000 0.286 207 T C 0.089 174.772 174.700 -0.028 0.000 0.973 207 T CA -0.367 61.731 62.100 -0.003 0.000 1.035 207 T CB 1.441 70.331 68.868 0.036 0.000 0.932 207 T HN 0.214 nan 8.240 nan 0.000 0.469 208 K N 3.420 123.796 120.400 -0.039 0.000 2.814 208 K HA 0.408 4.728 4.320 -0.001 0.000 0.205 208 K C -1.214 175.348 176.600 -0.062 0.000 1.093 208 K CA -0.307 55.947 56.287 -0.054 0.000 1.035 208 K CB 0.881 33.354 32.500 -0.046 0.000 1.220 208 K HN 0.384 nan 8.250 nan 0.000 0.576 209 V N 2.395 122.259 119.914 -0.083 0.000 2.509 209 V HA 0.245 4.364 4.120 -0.001 0.000 0.284 209 V C -0.326 175.704 176.094 -0.107 0.000 1.047 209 V CA -0.410 61.836 62.300 -0.091 0.000 0.952 209 V CB 1.556 33.311 31.823 -0.112 0.000 0.988 209 V HN 0.557 nan 8.190 nan 0.000 0.469 210 D N 3.075 123.423 120.400 -0.087 0.000 2.375 210 D HA 0.625 5.265 4.640 -0.001 0.000 0.247 210 D C -0.529 175.725 176.300 -0.077 0.000 1.061 210 D CA -0.501 53.444 54.000 -0.092 0.000 0.834 210 D CB 1.851 42.613 40.800 -0.063 0.000 1.247 210 D HN 0.389 nan 8.370 nan 0.000 0.489 211 K N 1.305 121.650 120.400 -0.091 0.000 2.397 211 K HA 0.361 4.681 4.320 -0.001 0.000 0.253 211 K C -1.019 175.575 176.600 -0.009 0.000 0.932 211 K CA -0.860 55.401 56.287 -0.044 0.000 0.795 211 K CB 1.304 33.772 32.500 -0.054 0.000 1.159 211 K HN -0.014 nan 8.250 nan 0.000 0.424 212 K N 4.288 124.704 120.400 0.028 0.000 2.227 212 K HA 0.290 4.610 4.320 -0.001 0.000 0.280 212 K C -0.673 175.980 176.600 0.088 0.000 1.041 212 K CA -0.729 55.593 56.287 0.058 0.000 0.905 212 K CB 0.588 33.116 32.500 0.047 0.000 1.068 212 K HN 0.532 nan 8.250 nan 0.000 0.470 213 I N 4.852 125.501 120.570 0.133 0.000 2.347 213 I HA 0.060 4.229 4.170 -0.001 0.000 0.294 213 I C 0.188 176.365 176.117 0.100 0.000 1.090 213 I CA -0.193 61.194 61.300 0.146 0.000 1.314 213 I CB 0.808 38.936 38.000 0.213 0.000 1.423 213 I HN 0.137 nan 8.210 nan 0.000 0.503 214 V N 9.516 129.478 119.914 0.080 0.000 2.630 214 V HA 0.641 4.761 4.120 -0.001 0.000 0.305 214 V C -2.160 173.966 176.094 0.053 0.000 1.046 214 V CA -2.101 60.234 62.300 0.059 0.000 0.934 214 V CB 2.056 33.909 31.823 0.051 0.000 1.003 214 V HN 0.545 nan 8.190 nan 0.000 0.451 215 P HA 0.265 nan 4.420 nan 0.000 0.271 215 P C -1.177 176.141 177.300 0.031 0.000 1.216 215 P CA -0.283 62.837 63.100 0.034 0.000 0.776 215 P CB 0.167 31.883 31.700 0.026 0.000 0.881 216 R N 1.228 121.745 120.500 0.028 0.000 2.351 216 R HA 0.246 4.585 4.340 -0.001 0.000 0.321 216 R C -1.193 175.117 176.300 0.017 0.000 1.182 216 R CA -0.275 55.839 56.100 0.023 0.000 1.011 216 R CB -0.849 29.463 30.300 0.020 0.000 1.048 216 R HN 0.354 nan 8.270 nan 0.000 0.490 217 D N 3.697 124.107 120.400 0.017 0.000 2.374 217 D HA 0.176 4.816 4.640 -0.001 0.000 0.240 217 D C 0.039 176.345 176.300 0.011 0.000 1.229 217 D CA 0.106 54.114 54.000 0.014 0.000 0.895 217 D CB 0.649 41.457 40.800 0.014 0.000 1.046 217 D HN 0.721 nan 8.370 nan 0.000 0.498 218 C N 0.000 119.305 119.300 0.009 0.000 2.653 218 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 218 C CA 0.000 59.022 59.018 0.006 0.000 1.963 218 C CB 0.000 27.743 27.740 0.005 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568