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 1yu9_1_A DATA FIRST_RESID -2 DATA SEQUENCE GPLGSETYDF LFKFLVIGNA GTGKSCLLHQ FIEKKFKDDS NHTIGVEFGS DATA SEQUENCE KIINVGGKYV KLQIWDTAGQ ERFRSVTRSY YRGAAGALLV YDITSRETYN DATA SEQUENCE ALTNWLTDAR MLASQNIVII LCGNKKDLDA DREVTFLEAS RFAQENELMF DATA SEQUENCE LETSALTGED VEEAFVQCAR KILNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -2 G C 0.000 174.896 174.900 -0.006 0.000 0.946 -2 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 -1 P HA 0.304 nan 4.420 nan 0.000 0.273 -1 P C 1.531 178.840 177.300 0.015 0.000 1.250 -1 P CA -0.578 62.524 63.100 0.004 0.000 0.793 -1 P CB 1.218 32.917 31.700 -0.002 0.000 1.011 0 L N 0.073 121.311 121.223 0.024 0.000 2.043 0 L HA -0.164 4.177 4.340 0.001 0.000 0.212 0 L C 2.526 179.405 176.870 0.016 0.000 1.075 0 L CA 2.208 57.072 54.840 0.040 0.000 0.752 0 L CB -1.392 40.689 42.059 0.036 0.000 0.891 0 L HN 0.602 nan 8.230 nan 0.000 0.432 1 G N -1.022 107.776 108.800 -0.005 0.000 2.598 1 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 1 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 1 G C 1.636 176.516 174.900 -0.034 0.000 1.131 1 G CA 0.837 45.923 45.100 -0.025 0.000 0.785 1 G HN 0.519 nan 8.290 nan 0.000 0.539 2 S N -0.717 114.969 115.700 -0.024 0.000 2.517 2 S HA 0.217 4.688 4.470 0.001 0.000 0.214 2 S C 0.552 175.129 174.600 -0.039 0.000 0.991 2 S CA -0.313 57.867 58.200 -0.034 0.000 0.906 2 S CB 0.316 63.499 63.200 -0.028 0.000 0.789 2 S HN 0.426 nan 8.310 nan 0.000 0.513 3 E N 1.305 121.498 120.200 -0.013 0.000 2.242 3 E HA 0.443 4.794 4.350 0.001 0.000 0.275 3 E C -1.078 175.496 176.600 -0.043 0.000 1.002 3 E CA -0.362 56.051 56.400 0.021 0.000 0.841 3 E CB 1.452 31.254 29.700 0.170 0.000 1.109 3 E HN 0.080 nan 8.360 nan 0.000 0.394 4 T N 2.825 117.341 114.554 -0.063 0.000 2.815 4 T HA 0.446 4.796 4.350 0.001 0.000 0.289 4 T C -1.322 173.358 174.700 -0.033 0.000 1.000 4 T CA -0.690 61.309 62.100 -0.168 0.000 0.958 4 T CB 0.086 68.788 68.868 -0.276 0.000 0.944 4 T HN 0.411 nan 8.240 nan 0.000 0.442 5 Y N 0.064 120.326 120.300 -0.062 0.000 2.552 5 Y HA 0.567 5.117 4.550 0.001 0.000 0.337 5 Y C -0.172 175.731 175.900 0.006 0.000 1.094 5 Y CA -1.281 56.831 58.100 0.020 0.000 1.028 5 Y CB 0.961 39.424 38.460 0.004 0.000 1.321 5 Y HN 0.306 nan 8.280 nan 0.000 0.456 6 D N 1.434 121.948 120.400 0.190 0.000 2.301 6 D HA 0.126 4.767 4.640 0.001 0.000 0.206 6 D C -0.597 175.530 176.300 -0.288 0.000 0.979 6 D CA 1.223 55.189 54.000 -0.057 0.000 0.874 6 D CB 0.509 41.334 40.800 0.043 0.000 0.968 6 D HN 0.332 nan 8.370 nan 0.000 0.510 7 F N 0.209 120.233 119.950 0.124 0.000 2.588 7 F HA 0.403 4.930 4.527 0.001 0.000 0.310 7 F C -0.602 175.181 175.800 -0.029 0.000 1.082 7 F CA -1.127 56.890 58.000 0.028 0.000 0.929 7 F CB 2.142 41.008 39.000 -0.223 0.000 1.254 7 F HN -0.342 nan 8.300 nan 0.000 0.455 8 L N 3.973 125.348 121.223 0.254 0.000 2.343 8 L HA 0.577 4.918 4.340 0.001 0.000 0.278 8 L C -1.644 175.459 176.870 0.389 0.000 0.996 8 L CA -0.432 54.487 54.840 0.132 0.000 0.831 8 L CB 0.519 42.679 42.059 0.170 0.000 1.232 8 L HN 0.491 nan 8.230 nan 0.000 0.413 9 F N 3.831 123.822 119.950 0.068 0.000 2.469 9 F HA 0.450 4.978 4.527 0.001 0.000 0.332 9 F C 0.248 176.128 175.800 0.134 0.000 1.103 9 F CA -1.223 56.846 58.000 0.116 0.000 0.979 9 F CB 2.064 41.086 39.000 0.035 0.000 1.137 9 F HN 0.337 nan 8.300 nan 0.000 0.463 10 K N 3.861 124.544 120.400 0.470 0.000 2.253 10 K HA 0.385 4.706 4.320 0.001 0.000 0.277 10 K C -1.678 175.311 176.600 0.648 0.000 1.053 10 K CA -0.295 56.286 56.287 0.490 0.000 0.892 10 K CB 0.669 33.439 32.500 0.450 0.000 1.102 10 K HN 0.365 nan 8.250 nan 0.000 0.469 11 F N 4.248 124.360 119.950 0.271 0.000 2.523 11 F HA 0.518 5.045 4.527 0.001 0.000 0.329 11 F C 0.024 175.955 175.800 0.219 0.000 1.061 11 F CA -1.310 56.806 58.000 0.194 0.000 0.967 11 F CB 1.510 40.617 39.000 0.180 0.000 1.218 11 F HN 0.418 nan 8.300 nan 0.000 0.480 12 L N -0.112 121.248 121.223 0.228 0.000 2.376 12 L HA 0.951 5.291 4.340 0.001 0.000 0.258 12 L C -1.792 175.073 176.870 -0.008 0.000 1.013 12 L CA -1.100 53.821 54.840 0.136 0.000 0.822 12 L CB 2.136 44.211 42.059 0.026 0.000 1.388 12 L HN 0.206 nan 8.230 nan 0.000 0.413 13 V N 3.251 123.158 119.914 -0.012 0.000 2.384 13 V HA 0.583 4.704 4.120 0.001 0.000 0.287 13 V C 0.089 176.097 176.094 -0.144 0.000 1.020 13 V CA -0.298 61.953 62.300 -0.081 0.000 0.850 13 V CB 1.213 33.026 31.823 -0.017 0.000 0.987 13 V HN 0.758 nan 8.190 nan 0.000 0.436 14 I N 1.689 122.119 120.570 -0.234 0.000 2.934 14 I HA 1.114 5.285 4.170 0.001 0.000 0.306 14 I C 0.090 175.801 176.117 -0.676 0.000 1.110 14 I CA -0.718 60.331 61.300 -0.419 0.000 1.019 14 I CB 2.564 40.397 38.000 -0.279 0.000 1.227 14 I HN 0.834 nan 8.210 nan 0.000 0.434 15 G N 2.325 110.316 108.800 -1.348 0.000 2.359 15 G HA2 0.016 3.976 3.960 0.001 0.000 0.314 15 G HA3 0.016 3.976 3.960 0.001 0.000 0.314 15 G C -1.671 172.833 174.900 -0.660 0.000 1.364 15 G CA -1.068 43.260 45.100 -1.286 0.000 0.978 15 G HN 0.829 nan 8.290 nan 0.000 0.615 16 N N 0.140 118.819 118.700 -0.036 0.000 2.374 16 N HA 0.475 5.215 4.740 0.001 0.000 0.241 16 N C 0.969 176.590 175.510 0.185 0.000 1.262 16 N CA 0.843 54.075 53.050 0.303 0.000 0.880 16 N CB 0.728 39.410 38.487 0.325 0.000 1.105 16 N HN 1.206 nan 8.380 nan 0.000 0.438 17 A N 0.597 123.567 122.820 0.250 0.000 2.540 17 A HA 0.421 4.742 4.320 0.001 0.000 0.239 17 A C 1.398 179.126 177.584 0.240 0.000 1.061 17 A CA 0.526 52.718 52.037 0.260 0.000 0.758 17 A CB -0.791 18.361 19.000 0.253 0.000 0.991 17 A HN 1.043 nan 8.150 nan 0.000 0.502 18 G N 1.489 110.415 108.800 0.210 0.000 2.159 18 G HA2 -0.279 3.682 3.960 0.001 0.000 0.256 18 G HA3 -0.279 3.682 3.960 0.001 0.000 0.256 18 G C 0.892 175.843 174.900 0.086 0.000 0.977 18 G CA 1.303 46.478 45.100 0.124 0.000 0.652 18 G HN 1.950 nan 8.290 nan 0.000 0.531 19 T N -2.343 112.258 114.554 0.079 0.000 3.023 19 T HA 0.395 4.746 4.350 0.001 0.000 0.266 19 T C 2.270 176.984 174.700 0.024 0.000 1.093 19 T CA 1.697 63.825 62.100 0.048 0.000 1.129 19 T CB 0.210 69.099 68.868 0.034 0.000 0.899 19 T HN 2.209 nan 8.240 nan 0.000 0.491 20 G N 1.212 110.032 108.800 0.033 0.000 2.141 20 G HA2 -0.198 3.762 3.960 0.001 0.000 0.164 20 G HA3 -0.198 3.762 3.960 0.001 0.000 0.164 20 G C 0.674 175.599 174.900 0.042 0.000 1.009 20 G CA 0.175 45.304 45.100 0.048 0.000 0.677 20 G HN 0.487 nan 8.290 nan 0.000 0.508 21 K N 0.535 120.945 120.400 0.017 0.000 2.032 21 K HA -0.072 4.249 4.320 0.001 0.000 0.209 21 K C 2.611 179.240 176.600 0.048 0.000 1.048 21 K CA 1.811 58.105 56.287 0.012 0.000 0.927 21 K CB -0.255 32.232 32.500 -0.022 0.000 0.712 21 K HN 0.324 nan 8.250 nan 0.000 0.441 22 S N 0.805 116.527 115.700 0.036 0.000 2.368 22 S HA -0.146 4.325 4.470 0.001 0.000 0.225 22 S C 2.246 176.883 174.600 0.062 0.000 1.030 22 S CA 1.108 59.328 58.200 0.033 0.000 0.999 22 S CB -0.366 62.828 63.200 -0.009 0.000 0.844 22 S HN 0.363 nan 8.310 nan 0.000 0.459 23 C N 1.444 120.782 119.300 0.064 0.000 2.425 23 C HA 0.038 4.499 4.460 0.001 0.000 0.277 23 C C 2.487 177.597 174.990 0.200 0.000 1.280 23 C CA 0.371 59.464 59.018 0.125 0.000 1.744 23 C CB -1.531 26.325 27.740 0.193 0.000 1.989 23 C HN 0.524 nan 8.230 nan 0.000 0.491 24 L N 0.024 121.349 121.223 0.170 0.000 2.046 24 L HA -0.163 4.178 4.340 0.001 0.000 0.208 24 L C 2.556 179.590 176.870 0.274 0.000 1.077 24 L CA 1.119 56.082 54.840 0.205 0.000 0.747 24 L CB -0.649 41.499 42.059 0.148 0.000 0.896 24 L HN 0.308 nan 8.230 nan 0.000 0.432 25 L N -0.693 120.669 121.223 0.232 0.000 2.027 25 L HA -0.245 4.096 4.340 0.001 0.000 0.206 25 L C 2.542 179.484 176.870 0.120 0.000 1.074 25 L CA 1.884 56.836 54.840 0.186 0.000 0.745 25 L CB -0.677 41.449 42.059 0.111 0.000 0.898 25 L HN 0.219 nan 8.230 nan 0.000 0.433 26 H N -1.175 117.913 119.070 0.030 0.000 2.353 26 H HA -0.198 4.359 4.556 0.001 0.000 0.300 26 H C 2.253 177.591 175.328 0.015 0.000 1.090 26 H CA 2.045 58.086 56.048 -0.011 0.000 1.327 26 H CB 0.077 29.820 29.762 -0.033 0.000 1.383 26 H HN 0.440 nan 8.280 nan 0.000 0.508 27 Q N -0.373 119.505 119.800 0.131 0.000 2.061 27 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 27 Q C 2.076 178.109 176.000 0.056 0.000 0.984 27 Q CA 1.968 57.833 55.803 0.102 0.000 0.846 27 Q CB -0.851 28.000 28.738 0.189 0.000 0.902 27 Q HN 0.527 nan 8.270 nan 0.000 0.421 28 F N -0.068 119.821 119.950 -0.100 0.000 2.102 28 F HA -0.163 4.364 4.527 0.001 0.000 0.298 28 F C 1.674 177.306 175.800 -0.280 0.000 1.105 28 F CA 1.219 59.082 58.000 -0.229 0.000 1.239 28 F CB -0.251 38.433 39.000 -0.527 0.000 0.991 28 F HN 0.135 nan 8.300 nan 0.000 0.474 29 I N -0.061 120.283 120.570 -0.377 0.000 2.333 29 I HA -0.118 4.053 4.170 0.001 0.000 0.246 29 I C 1.809 177.689 176.117 -0.395 0.000 1.106 29 I CA 1.235 62.250 61.300 -0.476 0.000 1.411 29 I CB -1.235 36.550 38.000 -0.358 0.000 1.082 29 I HN 0.156 nan 8.210 nan 0.000 0.420 30 E N 0.483 120.444 120.200 -0.398 0.000 2.489 30 E HA 0.068 4.419 4.350 0.001 0.000 0.204 30 E C 0.197 176.651 176.600 -0.243 0.000 1.006 30 E CA -0.115 56.063 56.400 -0.371 0.000 0.936 30 E CB 0.385 29.721 29.700 -0.607 0.000 1.002 30 E HN 0.325 nan 8.360 nan 0.000 0.488 31 K N 1.077 121.364 120.400 -0.188 0.000 3.035 31 K HA -0.204 4.116 4.320 0.001 0.000 0.262 31 K C -0.336 176.243 176.600 -0.034 0.000 1.024 31 K CA 0.838 57.075 56.287 -0.083 0.000 0.748 31 K CB -1.080 31.372 32.500 -0.080 0.000 1.247 31 K HN 0.071 nan 8.250 nan 0.000 0.482 32 K N 0.053 120.437 120.400 -0.027 0.000 2.435 32 K HA 0.387 4.708 4.320 0.001 0.000 0.251 32 K C -0.796 175.958 176.600 0.258 0.000 0.954 32 K CA -0.967 55.376 56.287 0.094 0.000 0.820 32 K CB 1.148 33.697 32.500 0.082 0.000 1.292 32 K HN -0.009 nan 8.250 nan 0.000 0.436 33 F N 3.044 123.056 119.950 0.103 0.000 2.445 33 F HA 0.200 4.727 4.527 0.001 0.000 0.359 33 F C 0.343 176.206 175.800 0.105 0.000 1.101 33 F CA -0.546 57.516 58.000 0.103 0.000 1.177 33 F CB 0.525 39.552 39.000 0.046 0.000 1.110 33 F HN 0.266 nan 8.300 nan 0.000 0.522 34 K N 5.890 126.026 120.400 -0.440 0.000 2.412 34 K HA 0.033 4.354 4.320 0.001 0.000 0.281 34 K C -0.340 175.784 176.600 -0.794 0.000 1.027 34 K CA -0.304 55.622 56.287 -0.602 0.000 0.989 34 K CB 0.179 32.292 32.500 -0.646 0.000 0.935 34 K HN 0.758 nan 8.250 nan 0.000 0.475 35 D N 3.293 123.420 120.400 -0.456 0.000 2.210 35 D HA 0.045 4.686 4.640 0.001 0.000 0.249 35 D C -0.222 175.923 176.300 -0.259 0.000 1.062 35 D CA -0.286 53.513 54.000 -0.335 0.000 0.891 35 D CB 1.286 41.993 40.800 -0.154 0.000 1.186 35 D HN 0.696 nan 8.370 nan 0.000 0.432 36 D N 0.690 120.969 120.400 -0.201 0.000 2.689 36 D HA -0.215 4.425 4.640 0.001 0.000 0.237 36 D C -0.909 175.290 176.300 -0.168 0.000 1.148 36 D CA 0.768 54.683 54.000 -0.142 0.000 0.656 36 D CB -1.239 39.503 40.800 -0.096 0.000 1.050 36 D HN 0.366 nan 8.370 nan 0.000 0.426 37 S N 0.522 116.090 115.700 -0.219 0.000 2.498 37 S HA 0.195 4.666 4.470 0.001 0.000 0.281 37 S C 0.234 174.740 174.600 -0.156 0.000 1.265 37 S CA -0.459 57.621 58.200 -0.201 0.000 1.071 37 S CB 0.228 63.295 63.200 -0.221 0.000 0.894 37 S HN 0.334 nan 8.310 nan 0.000 0.491 38 N N 2.714 121.337 118.700 -0.128 0.000 2.459 38 N HA 0.272 5.013 4.740 0.001 0.000 0.288 38 N C -0.641 174.814 175.510 -0.090 0.000 1.186 38 N CA -0.620 52.360 53.050 -0.116 0.000 0.917 38 N CB 0.360 38.825 38.487 -0.037 0.000 1.219 38 N HN 0.659 nan 8.380 nan 0.000 0.525 39 H N 0.657 119.748 119.070 0.036 0.000 3.140 39 H HA -0.031 4.526 4.556 0.001 0.000 0.316 39 H C 0.203 175.550 175.328 0.032 0.000 0.986 39 H CA 0.799 56.885 56.048 0.064 0.000 1.397 39 H CB 0.120 29.957 29.762 0.124 0.000 1.377 39 H HN 0.271 nan 8.280 nan 0.000 0.585 40 T N 4.993 119.622 114.554 0.126 0.000 2.888 40 T HA 0.070 4.421 4.350 0.001 0.000 0.301 40 T C 1.109 175.709 174.700 -0.166 0.000 1.001 40 T CA -0.424 61.668 62.100 -0.013 0.000 1.147 40 T CB 0.280 69.129 68.868 -0.032 0.000 0.931 40 T HN 0.273 nan 8.240 nan 0.000 0.541 41 I N 4.113 124.533 120.570 -0.251 0.000 2.282 41 I HA 0.312 4.482 4.170 0.001 0.000 0.290 41 I C 1.474 177.168 176.117 -0.706 0.000 1.090 41 I CA 0.181 61.163 61.300 -0.531 0.000 1.231 41 I CB -0.585 37.337 38.000 -0.129 0.000 1.434 41 I HN 0.983 nan 8.210 nan 0.000 0.487 42 G N 5.596 113.558 108.800 -1.396 0.000 5.426 42 G HA2 -0.221 3.740 3.960 0.001 0.000 0.297 42 G HA3 -0.221 3.740 3.960 0.001 0.000 0.297 42 G C 0.152 174.893 174.900 -0.265 0.000 1.422 42 G CA 0.386 45.104 45.100 -0.636 0.000 0.938 42 G HN 0.684 nan 8.290 nan 0.000 0.754 43 V N 0.555 120.370 119.914 -0.165 0.000 3.167 43 V HA 0.692 4.812 4.120 0.001 0.000 0.293 43 V C -1.480 174.608 176.094 -0.009 0.000 1.379 43 V CA 0.088 62.334 62.300 -0.090 0.000 1.019 43 V CB 1.954 33.656 31.823 -0.202 0.000 1.115 43 V HN 0.864 nan 8.190 nan 0.000 0.442 44 E N 2.463 122.683 120.200 0.033 0.000 2.410 44 E HA 0.618 4.969 4.350 0.001 0.000 0.269 44 E C -2.036 174.620 176.600 0.094 0.000 0.937 44 E CA -0.585 55.857 56.400 0.070 0.000 0.793 44 E CB 3.060 32.770 29.700 0.016 0.000 1.314 44 E HN 0.522 nan 8.360 nan 0.000 0.447 45 F N 0.025 119.879 119.950 -0.160 0.000 2.563 45 F HA 0.751 5.279 4.527 0.001 0.000 0.316 45 F C -0.496 175.126 175.800 -0.296 0.000 1.076 45 F CA -0.200 57.552 58.000 -0.414 0.000 0.921 45 F CB 2.041 40.665 39.000 -0.626 0.000 1.209 45 F HN 0.444 nan 8.300 nan 0.000 0.462 46 G N 1.650 109.707 108.800 -1.238 0.000 2.690 46 G HA2 0.581 4.542 3.960 0.001 0.000 0.291 46 G HA3 0.581 4.542 3.960 0.001 0.000 0.291 46 G C -1.994 172.205 174.900 -1.168 0.000 1.403 46 G CA -0.604 43.944 45.100 -0.920 0.000 0.864 46 G HN 1.029 nan 8.290 nan 0.000 0.480 47 S N -0.552 114.738 115.700 -0.684 0.000 2.564 47 S HA 0.857 5.327 4.470 0.001 0.000 0.274 47 S C -1.020 173.357 174.600 -0.371 0.000 1.124 47 S CA -0.878 57.021 58.200 -0.503 0.000 0.869 47 S CB 2.656 65.645 63.200 -0.351 0.000 1.105 47 S HN 0.926 nan 8.310 nan 0.000 0.472 48 K N 1.565 121.763 120.400 -0.336 0.000 2.557 48 K HA 0.523 4.844 4.320 0.001 0.000 0.261 48 K C -1.866 174.584 176.600 -0.251 0.000 0.932 48 K CA -0.709 55.370 56.287 -0.348 0.000 0.829 48 K CB 1.498 33.636 32.500 -0.604 0.000 1.358 48 K HN 0.809 nan 8.250 nan 0.000 0.430 49 I N 6.106 126.560 120.570 -0.194 0.000 2.331 49 I HA 0.357 4.527 4.170 0.001 0.000 0.292 49 I C 0.233 176.334 176.117 -0.026 0.000 0.998 49 I CA -0.855 60.389 61.300 -0.092 0.000 1.267 49 I CB 0.918 38.902 38.000 -0.028 0.000 1.386 49 I HN 0.506 nan 8.210 nan 0.000 0.476 50 I N 2.477 123.059 120.570 0.021 0.000 2.797 50 I HA 0.515 4.686 4.170 0.001 0.000 0.307 50 I C -0.640 175.502 176.117 0.041 0.000 1.033 50 I CA -0.828 60.501 61.300 0.048 0.000 1.071 50 I CB 1.969 40.014 38.000 0.074 0.000 1.255 50 I HN 0.515 nan 8.210 nan 0.000 0.445 51 N N 3.141 121.822 118.700 -0.032 0.000 2.439 51 N HA 0.499 5.240 4.740 0.001 0.000 0.249 51 N C -1.489 173.936 175.510 -0.142 0.000 1.003 51 N CA -0.524 52.383 53.050 -0.239 0.000 0.942 51 N CB 1.256 39.587 38.487 -0.261 0.000 1.115 51 N HN 0.509 nan 8.380 nan 0.000 0.505 52 V N 3.185 123.009 119.914 -0.150 0.000 2.325 52 V HA 0.466 4.587 4.120 0.001 0.000 0.280 52 V C 0.899 176.940 176.094 -0.088 0.000 1.016 52 V CA -0.425 61.828 62.300 -0.080 0.000 0.818 52 V CB 0.913 32.707 31.823 -0.048 0.000 1.019 52 V HN 0.975 nan 8.190 nan 0.000 0.434 53 G N 3.502 112.259 108.800 -0.071 0.000 2.249 53 G HA2 0.028 3.989 3.960 0.001 0.000 0.273 53 G HA3 0.028 3.989 3.960 0.001 0.000 0.273 53 G C 1.196 176.054 174.900 -0.069 0.000 1.036 53 G CA 0.813 45.881 45.100 -0.054 0.000 0.824 53 G HN 2.186 nan 8.290 nan 0.000 0.504 54 G N -1.633 107.089 108.800 -0.129 0.000 2.253 54 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 54 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 54 G C 0.561 175.342 174.900 -0.198 0.000 0.998 54 G CA 1.042 46.050 45.100 -0.153 0.000 0.621 54 G HN 0.958 nan 8.290 nan 0.000 0.524 55 K N 0.176 120.494 120.400 -0.135 0.000 2.144 55 K HA 0.551 4.872 4.320 0.001 0.000 0.270 55 K C -0.655 175.833 176.600 -0.186 0.000 1.005 55 K CA -0.538 55.727 56.287 -0.037 0.000 0.932 55 K CB 0.882 33.477 32.500 0.158 0.000 1.021 55 K HN 0.261 nan 8.250 nan 0.000 0.462 56 Y N 0.270 120.636 120.300 0.110 0.000 2.326 56 Y HA 0.243 4.794 4.550 0.001 0.000 0.337 56 Y C 0.177 176.136 175.900 0.098 0.000 1.023 56 Y CA -0.737 57.410 58.100 0.078 0.000 1.143 56 Y CB 1.443 39.948 38.460 0.076 0.000 1.183 56 Y HN 0.065 nan 8.280 nan 0.000 0.485 57 V N 4.556 124.528 119.914 0.098 0.000 2.409 57 V HA 0.285 4.405 4.120 0.001 0.000 0.291 57 V C -0.342 175.647 176.094 -0.176 0.000 1.020 57 V CA -1.438 60.786 62.300 -0.127 0.000 0.848 57 V CB 1.504 33.084 31.823 -0.404 0.000 0.990 57 V HN 0.601 nan 8.190 nan 0.000 0.430 58 K N 5.441 125.677 120.400 -0.273 0.000 2.276 58 K HA 0.540 4.861 4.320 0.001 0.000 0.285 58 K C -0.969 175.413 176.600 -0.363 0.000 1.062 58 K CA -0.446 55.597 56.287 -0.408 0.000 0.918 58 K CB 0.599 32.575 32.500 -0.873 0.000 1.055 58 K HN 0.633 nan 8.250 nan 0.000 0.477 59 L N 5.159 126.188 121.223 -0.322 0.000 2.264 59 L HA 0.261 4.602 4.340 0.001 0.000 0.289 59 L C -0.072 176.630 176.870 -0.279 0.000 1.044 59 L CA -0.595 54.034 54.840 -0.352 0.000 0.807 59 L CB 1.472 43.281 42.059 -0.417 0.000 1.192 59 L HN 0.585 nan 8.230 nan 0.000 0.425 60 Q N 4.754 124.459 119.800 -0.158 0.000 2.331 60 Q HA 0.512 4.852 4.340 0.001 0.000 0.257 60 Q C -0.891 174.983 176.000 -0.211 0.000 0.957 60 Q CA -0.207 55.501 55.803 -0.159 0.000 0.923 60 Q CB 1.957 30.818 28.738 0.205 0.000 1.212 60 Q HN 0.539 nan 8.270 nan 0.000 0.443 61 I N 2.038 122.250 120.570 -0.596 0.000 2.355 61 I HA 0.282 4.452 4.170 0.001 0.000 0.288 61 I C -0.935 174.888 176.117 -0.490 0.000 0.999 61 I CA -0.632 60.487 61.300 -0.301 0.000 1.163 61 I CB 0.922 38.845 38.000 -0.127 0.000 1.316 61 I HN 0.476 nan 8.210 nan 0.000 0.454 62 W N 5.115 126.457 121.300 0.071 0.000 2.308 62 W HA 0.277 4.937 4.660 0.001 0.000 0.311 62 W C 0.080 176.553 176.519 -0.077 0.000 1.088 62 W CA -0.505 56.830 57.345 -0.017 0.000 1.309 62 W CB 0.709 30.128 29.460 -0.068 0.000 1.229 62 W HN 0.368 nan 8.180 nan 0.000 0.427 63 D N 3.558 124.006 120.400 0.080 0.000 2.422 63 D HA 0.080 4.721 4.640 0.001 0.000 0.227 63 D C 0.324 176.630 176.300 0.010 0.000 1.190 63 D CA -0.131 53.890 54.000 0.035 0.000 0.905 63 D CB 0.514 41.322 40.800 0.014 0.000 1.034 63 D HN 0.243 nan 8.370 nan 0.000 0.507 64 T N 0.759 115.313 114.554 0.001 0.000 2.910 64 T HA 0.597 4.948 4.350 0.001 0.000 0.293 64 T C 0.543 175.264 174.700 0.035 0.000 1.015 64 T CA -0.953 61.154 62.100 0.012 0.000 1.094 64 T CB 1.415 70.322 68.868 0.064 0.000 0.968 64 T HN 0.398 nan 8.240 nan 0.000 0.521 65 A N 1.861 124.712 122.820 0.052 0.000 2.488 65 A HA 0.543 4.864 4.320 0.001 0.000 0.249 65 A C 1.517 179.253 177.584 0.254 0.000 1.083 65 A CA -0.185 51.922 52.037 0.116 0.000 0.768 65 A CB -0.270 18.737 19.000 0.012 0.000 1.017 65 A HN 1.180 nan 8.150 nan 0.000 0.496 66 G N 1.193 110.145 108.800 0.254 0.000 2.683 66 G HA2 0.078 4.039 3.960 0.001 0.000 0.213 66 G HA3 0.078 4.039 3.960 0.001 0.000 0.213 66 G C 0.639 175.776 174.900 0.394 0.000 1.142 66 G CA -0.007 45.288 45.100 0.326 0.000 0.793 66 G HN 0.802 nan 8.290 nan 0.000 0.534 67 Q N 0.137 120.135 119.800 0.330 0.000 2.337 67 Q HA 0.147 4.488 4.340 0.001 0.000 0.270 67 Q C 1.135 177.234 176.000 0.165 0.000 1.002 67 Q CA -0.159 55.760 55.803 0.193 0.000 0.888 67 Q CB 1.289 30.078 28.738 0.085 0.000 1.222 67 Q HN 0.314 nan 8.270 nan 0.000 0.400 68 E N 3.096 123.334 120.200 0.064 0.000 2.160 68 E HA -0.247 4.103 4.350 0.001 0.000 0.195 68 E C 1.672 178.247 176.600 -0.042 0.000 0.991 68 E CA 1.715 58.127 56.400 0.021 0.000 0.810 68 E CB 0.089 29.774 29.700 -0.026 0.000 0.742 68 E HN 0.615 nan 8.360 nan 0.000 0.466 69 R N -0.513 119.880 120.500 -0.179 0.000 2.200 69 R HA -0.132 4.208 4.340 0.001 0.000 0.234 69 R C 1.183 177.277 176.300 -0.342 0.000 1.127 69 R CA 1.529 57.429 56.100 -0.333 0.000 0.989 69 R CB -0.640 29.327 30.300 -0.556 0.000 0.869 69 R HN 0.257 nan 8.270 nan 0.000 0.459 70 F N 0.571 120.567 119.950 0.076 0.000 2.664 70 F HA 0.329 4.856 4.527 0.001 0.000 0.303 70 F C 2.435 178.314 175.800 0.130 0.000 1.092 70 F CA -0.671 57.391 58.000 0.103 0.000 1.305 70 F CB 0.154 39.226 39.000 0.119 0.000 1.054 70 F HN -0.084 nan 8.300 nan 0.000 0.565 71 R N 0.297 120.931 120.500 0.223 0.000 2.083 71 R HA -0.165 4.176 4.340 0.001 0.000 0.237 71 R C 2.111 178.511 176.300 0.167 0.000 1.137 71 R CA 1.943 58.156 56.100 0.188 0.000 0.951 71 R CB -0.343 30.004 30.300 0.079 0.000 0.851 71 R HN 0.110 nan 8.270 nan 0.000 0.434 72 S N 0.084 115.858 115.700 0.123 0.000 2.368 72 S HA -0.119 4.352 4.470 0.001 0.000 0.225 72 S C 1.810 176.486 174.600 0.126 0.000 1.030 72 S CA 1.398 59.654 58.200 0.095 0.000 0.999 72 S CB -0.088 63.149 63.200 0.062 0.000 0.844 72 S HN 0.479 nan 8.310 nan 0.000 0.459 73 V N 0.679 120.706 119.914 0.189 0.000 3.461 73 V HA 0.085 4.206 4.120 0.001 0.000 0.267 73 V C 1.726 177.984 176.094 0.273 0.000 1.186 73 V CA 1.406 63.826 62.300 0.201 0.000 1.154 73 V CB -1.214 30.747 31.823 0.231 0.000 0.802 73 V HN 0.602 nan 8.190 nan 0.000 0.474 74 T N -3.501 111.243 114.554 0.318 0.000 3.069 74 T HA 0.208 4.559 4.350 0.001 0.000 0.252 74 T C 1.773 176.745 174.700 0.453 0.000 1.053 74 T CA -0.284 62.093 62.100 0.461 0.000 0.964 74 T CB -0.045 69.088 68.868 0.442 0.000 1.005 74 T HN 0.318 nan 8.240 nan 0.000 0.532 75 R N 2.031 122.680 120.500 0.248 0.000 2.091 75 R HA -0.039 4.302 4.340 0.001 0.000 0.238 75 R C 2.782 179.159 176.300 0.128 0.000 1.136 75 R CA 1.545 57.746 56.100 0.168 0.000 0.959 75 R CB -1.387 28.932 30.300 0.033 0.000 0.856 75 R HN 0.591 nan 8.270 nan 0.000 0.437 76 S N 0.332 115.954 115.700 -0.130 0.000 2.383 76 S HA -0.175 4.296 4.470 0.001 0.000 0.229 76 S C 1.809 176.144 174.600 -0.441 0.000 1.030 76 S CA 1.034 58.996 58.200 -0.396 0.000 1.002 76 S CB -0.268 62.499 63.200 -0.723 0.000 0.829 76 S HN 0.446 nan 8.310 nan 0.000 0.467 77 Y N -0.393 119.865 120.300 -0.069 0.000 2.571 77 Y HA 0.126 4.676 4.550 0.001 0.000 0.294 77 Y C 1.720 177.576 175.900 -0.073 0.000 1.141 77 Y CA 0.564 58.532 58.100 -0.220 0.000 1.308 77 Y CB -0.463 37.820 38.460 -0.294 0.000 1.002 77 Y HN 0.335 nan 8.280 nan 0.000 0.551 78 Y N 0.002 120.351 120.300 0.081 0.000 2.395 78 Y HA 0.029 4.580 4.550 0.001 0.000 0.293 78 Y C 0.865 176.796 175.900 0.052 0.000 1.123 78 Y CA 0.119 58.273 58.100 0.089 0.000 1.227 78 Y CB -0.090 38.418 38.460 0.080 0.000 1.012 78 Y HN -0.157 nan 8.280 nan 0.000 0.552 79 R N 0.435 121.029 120.500 0.157 0.000 2.316 79 R HA 0.307 4.648 4.340 0.001 0.000 0.314 79 R C 1.110 177.458 176.300 0.079 0.000 1.069 79 R CA 0.591 56.743 56.100 0.087 0.000 0.959 79 R CB 0.196 30.510 30.300 0.024 0.000 0.987 79 R HN 0.428 nan 8.270 nan 0.000 0.446 80 G N 1.696 110.548 108.800 0.086 0.000 2.155 80 G HA2 -0.345 3.616 3.960 0.001 0.000 0.257 80 G HA3 -0.345 3.616 3.960 0.001 0.000 0.257 80 G C 0.245 175.222 174.900 0.129 0.000 0.983 80 G CA 0.166 45.324 45.100 0.097 0.000 0.676 80 G HN 0.831 nan 8.290 nan 0.000 0.528 81 A N -0.199 122.703 122.820 0.137 0.000 2.409 81 A HA 0.817 5.138 4.320 0.001 0.000 0.262 81 A C 1.464 179.105 177.584 0.094 0.000 1.113 81 A CA 0.948 53.080 52.037 0.160 0.000 0.790 81 A CB 0.827 19.911 19.000 0.141 0.000 1.046 81 A HN 1.668 nan 8.150 nan 0.000 0.496 82 A N 2.462 125.344 122.820 0.103 0.000 2.021 82 A HA 0.499 4.820 4.320 0.001 0.000 0.216 82 A C 1.147 178.652 177.584 -0.132 0.000 1.163 82 A CA 1.270 53.289 52.037 -0.031 0.000 0.676 82 A CB -0.184 18.732 19.000 -0.139 0.000 0.818 82 A HN 1.743 nan 8.150 nan 0.000 0.453 83 G N -2.492 106.171 108.800 -0.228 0.000 2.704 83 G HA2 0.653 4.613 3.960 0.001 0.000 0.293 83 G HA3 0.653 4.613 3.960 0.001 0.000 0.293 83 G C -1.260 173.289 174.900 -0.586 0.000 1.421 83 G CA 0.094 44.831 45.100 -0.604 0.000 0.870 83 G HN 1.006 nan 8.290 nan 0.000 0.492 84 A N 0.398 122.926 122.820 -0.487 0.000 2.455 84 A HA 0.737 5.057 4.320 0.001 0.000 0.300 84 A C -0.850 176.533 177.584 -0.335 0.000 1.040 84 A CA -0.581 51.253 52.037 -0.338 0.000 0.697 84 A CB 1.260 20.158 19.000 -0.170 0.000 1.265 84 A HN 0.746 nan 8.150 nan 0.000 0.407 85 L N 2.432 123.461 121.223 -0.324 0.000 2.278 85 L HA 0.355 4.696 4.340 0.001 0.000 0.287 85 L C -0.560 176.195 176.870 -0.192 0.000 1.072 85 L CA -0.590 54.069 54.840 -0.301 0.000 0.819 85 L CB 1.005 42.797 42.059 -0.446 0.000 1.176 85 L HN 0.648 nan 8.230 nan 0.000 0.435 86 L N 6.017 127.170 121.223 -0.116 0.000 2.265 86 L HA 0.484 4.825 4.340 0.001 0.000 0.289 86 L C -0.414 176.448 176.870 -0.013 0.000 1.033 86 L CA -0.086 54.714 54.840 -0.066 0.000 0.814 86 L CB 1.414 43.490 42.059 0.028 0.000 1.203 86 L HN 0.225 nan 8.230 nan 0.000 0.423 87 V N 6.526 126.392 119.914 -0.079 0.000 2.513 87 V HA 0.543 4.664 4.120 0.001 0.000 0.299 87 V C -0.447 175.690 176.094 0.073 0.000 1.035 87 V CA -0.557 61.722 62.300 -0.036 0.000 0.889 87 V CB 1.149 32.910 31.823 -0.103 0.000 0.988 87 V HN 0.767 nan 8.190 nan 0.000 0.440 88 Y N 0.760 121.073 120.300 0.022 0.000 2.665 88 Y HA 0.843 5.394 4.550 0.001 0.000 0.336 88 Y C -0.911 175.033 175.900 0.073 0.000 1.085 88 Y CA -1.462 56.675 58.100 0.062 0.000 1.096 88 Y CB 1.606 40.141 38.460 0.124 0.000 1.301 88 Y HN 0.498 nan 8.280 nan 0.000 0.493 89 D N 1.393 121.866 120.400 0.121 0.000 2.381 89 D HA 0.194 4.835 4.640 0.001 0.000 0.235 89 D C 0.637 177.008 176.300 0.120 0.000 1.068 89 D CA -0.695 53.321 54.000 0.026 0.000 0.832 89 D CB 1.316 42.166 40.800 0.082 0.000 1.101 89 D HN 0.765 nan 8.370 nan 0.000 0.515 90 I N 1.576 122.145 120.570 -0.002 0.000 2.700 90 I HA -0.087 4.084 4.170 0.001 0.000 0.261 90 I C 1.478 177.652 176.117 0.095 0.000 1.219 90 I CA 1.472 62.839 61.300 0.112 0.000 1.463 90 I CB -0.470 37.565 38.000 0.059 0.000 1.092 90 I HN 0.351 nan 8.210 nan 0.000 0.452 91 T N -2.923 111.673 114.554 0.069 0.000 3.107 91 T HA 0.174 4.524 4.350 0.001 0.000 0.249 91 T C 0.797 175.539 174.700 0.070 0.000 1.096 91 T CA 0.191 62.325 62.100 0.056 0.000 1.012 91 T CB -0.231 68.661 68.868 0.040 0.000 0.977 91 T HN 0.290 nan 8.240 nan 0.000 0.527 92 S N 0.374 116.136 115.700 0.104 0.000 2.745 92 S HA 0.443 4.914 4.470 0.001 0.000 0.283 92 S C 0.733 175.416 174.600 0.137 0.000 1.170 92 S CA -0.904 57.362 58.200 0.109 0.000 1.119 92 S CB 1.183 64.452 63.200 0.115 0.000 1.035 92 S HN 0.414 nan 8.310 nan 0.000 0.483 93 R N 2.983 123.541 120.500 0.097 0.000 2.120 93 R HA -0.082 4.259 4.340 0.001 0.000 0.234 93 R C 1.948 178.324 176.300 0.126 0.000 1.123 93 R CA 2.070 58.229 56.100 0.099 0.000 0.975 93 R CB -0.141 30.190 30.300 0.052 0.000 0.866 93 R HN 0.825 nan 8.270 nan 0.000 0.446 94 E N -0.378 119.883 120.200 0.102 0.000 2.085 94 E HA -0.215 4.136 4.350 0.001 0.000 0.194 94 E C 1.559 178.231 176.600 0.119 0.000 0.994 94 E CA 1.913 58.367 56.400 0.090 0.000 0.801 94 E CB -0.049 29.700 29.700 0.081 0.000 0.743 94 E HN 0.554 nan 8.360 nan 0.000 0.453 95 T N -1.728 112.926 114.554 0.167 0.000 2.867 95 T HA -0.210 4.141 4.350 0.001 0.000 0.268 95 T C 1.873 176.696 174.700 0.204 0.000 1.057 95 T CA 1.202 63.432 62.100 0.217 0.000 1.136 95 T CB -0.628 68.387 68.868 0.246 0.000 0.874 95 T HN 0.367 nan 8.240 nan 0.000 0.466 96 Y N 2.805 123.104 120.300 -0.002 0.000 2.200 96 Y HA 0.027 4.578 4.550 0.001 0.000 0.290 96 Y C 2.186 177.919 175.900 -0.279 0.000 1.137 96 Y CA 1.389 59.318 58.100 -0.286 0.000 1.163 96 Y CB -0.556 37.671 38.460 -0.388 0.000 0.988 96 Y HN 0.129 nan 8.280 nan 0.000 0.518 97 N N 0.536 119.155 118.700 -0.134 0.000 2.289 97 N HA -0.130 4.611 4.740 0.001 0.000 0.184 97 N C 1.740 177.139 175.510 -0.185 0.000 1.016 97 N CA 1.186 54.111 53.050 -0.207 0.000 0.872 97 N CB -0.520 37.932 38.487 -0.060 0.000 0.973 97 N HN 0.512 nan 8.380 nan 0.000 0.433 98 A N 0.490 123.270 122.820 -0.067 0.000 2.168 98 A HA 0.065 4.386 4.320 0.001 0.000 0.215 98 A C 2.217 179.846 177.584 0.074 0.000 1.152 98 A CA 0.246 52.288 52.037 0.009 0.000 0.716 98 A CB -0.422 18.681 19.000 0.172 0.000 0.794 98 A HN 0.185 nan 8.150 nan 0.000 0.465 99 L N -0.827 120.372 121.223 -0.039 0.000 2.042 99 L HA -0.188 4.153 4.340 0.001 0.000 0.210 99 L C 2.749 179.693 176.870 0.123 0.000 1.076 99 L CA 1.786 56.653 54.840 0.046 0.000 0.749 99 L CB -0.950 40.910 42.059 -0.331 0.000 0.893 99 L HN 0.321 nan 8.230 nan 0.000 0.432 100 T N -0.408 114.152 114.554 0.009 0.000 2.720 100 T HA -0.162 4.189 4.350 0.001 0.000 0.268 100 T C 1.705 176.429 174.700 0.040 0.000 1.037 100 T CA 1.578 63.733 62.100 0.091 0.000 1.144 100 T CB -0.243 68.644 68.868 0.032 0.000 0.864 100 T HN 0.315 nan 8.240 nan 0.000 0.444 101 N N 0.013 118.686 118.700 -0.046 0.000 2.142 101 N HA -0.043 4.698 4.740 0.001 0.000 0.186 101 N C 1.547 176.986 175.510 -0.118 0.000 1.023 101 N CA 0.912 53.880 53.050 -0.136 0.000 0.852 101 N CB -0.420 37.908 38.487 -0.265 0.000 0.998 101 N HN 0.574 nan 8.380 nan 0.000 0.424 102 W N 1.068 122.384 121.300 0.026 0.000 2.335 102 W HA -0.079 4.582 4.660 0.001 0.000 0.311 102 W C 2.153 178.718 176.519 0.077 0.000 1.213 102 W CA 0.032 57.418 57.345 0.069 0.000 1.274 102 W CB -0.620 28.893 29.460 0.089 0.000 1.148 102 W HN 0.063 nan 8.180 nan 0.000 0.498 103 L N 0.349 121.754 121.223 0.303 0.000 2.017 103 L HA -0.186 4.154 4.340 0.001 0.000 0.208 103 L C 2.263 179.199 176.870 0.111 0.000 1.073 103 L CA 2.378 57.333 54.840 0.192 0.000 0.745 103 L CB -1.420 40.734 42.059 0.159 0.000 0.894 103 L HN -0.126 nan 8.230 nan 0.000 0.432 104 T N -0.375 114.217 114.554 0.063 0.000 2.684 104 T HA -0.181 4.170 4.350 0.001 0.000 0.267 104 T C 1.495 176.190 174.700 -0.009 0.000 1.036 104 T CA 1.657 63.763 62.100 0.010 0.000 1.148 104 T CB -0.391 68.464 68.868 -0.022 0.000 0.863 104 T HN 0.389 nan 8.240 nan 0.000 0.436 105 D N 1.177 121.563 120.400 -0.022 0.000 2.117 105 D HA -0.001 4.640 4.640 0.001 0.000 0.197 105 D C 2.347 178.585 176.300 -0.102 0.000 0.987 105 D CA 1.196 55.137 54.000 -0.099 0.000 0.829 105 D CB -0.560 40.150 40.800 -0.150 0.000 0.961 105 D HN 0.399 nan 8.370 nan 0.000 0.460 106 A N 0.930 123.805 122.820 0.092 0.000 1.883 106 A HA -0.191 4.130 4.320 0.001 0.000 0.217 106 A C 2.154 179.822 177.584 0.140 0.000 1.186 106 A CA 1.413 53.603 52.037 0.256 0.000 0.624 106 A CB -0.462 18.740 19.000 0.337 0.000 0.822 106 A HN 0.134 nan 8.150 nan 0.000 0.444 107 R N -1.173 119.371 120.500 0.074 0.000 2.236 107 R HA 0.127 4.467 4.340 0.001 0.000 0.208 107 R C 2.056 178.364 176.300 0.013 0.000 1.036 107 R CA 1.028 57.151 56.100 0.039 0.000 1.001 107 R CB -0.209 30.102 30.300 0.019 0.000 0.896 107 R HN 0.552 nan 8.270 nan 0.000 0.464 108 M N -0.130 119.463 119.600 -0.012 0.000 2.248 108 M HA -0.046 4.434 4.480 0.001 0.000 0.265 108 M C 1.991 178.271 176.300 -0.034 0.000 1.079 108 M CA 1.395 56.676 55.300 -0.032 0.000 1.150 108 M CB -0.028 32.538 32.600 -0.056 0.000 1.366 108 M HN 0.141 nan 8.290 nan 0.000 0.433 109 L N -0.273 120.916 121.223 -0.056 0.000 2.095 109 L HA 0.069 4.409 4.340 0.001 0.000 0.204 109 L C 1.569 178.473 176.870 0.056 0.000 1.080 109 L CA 0.038 54.852 54.840 -0.044 0.000 0.759 109 L CB -0.426 41.523 42.059 -0.184 0.000 0.914 109 L HN 0.163 nan 8.230 nan 0.000 0.439 110 A N -0.546 122.344 122.820 0.117 0.000 2.257 110 A HA 0.387 4.708 4.320 0.001 0.000 0.290 110 A C 0.412 178.034 177.584 0.062 0.000 1.201 110 A CA -0.365 51.744 52.037 0.119 0.000 0.863 110 A CB 0.220 19.314 19.000 0.156 0.000 1.256 110 A HN 0.116 nan 8.150 nan 0.000 0.506 111 S N -0.161 115.568 115.700 0.048 0.000 2.568 111 S HA 0.050 4.520 4.470 0.001 0.000 0.282 111 S C 1.244 175.856 174.600 0.020 0.000 1.338 111 S CA -0.183 58.033 58.200 0.027 0.000 1.045 111 S CB 0.678 63.890 63.200 0.020 0.000 0.873 111 S HN 0.635 nan 8.310 nan 0.000 0.516 112 Q N 1.540 121.346 119.800 0.009 0.000 2.248 112 Q HA -0.194 4.147 4.340 0.001 0.000 0.208 112 Q C 1.081 177.078 176.000 -0.005 0.000 0.984 112 Q CA 1.300 57.104 55.803 0.002 0.000 0.875 112 Q CB -0.307 28.428 28.738 -0.005 0.000 0.910 112 Q HN 0.744 nan 8.270 nan 0.000 0.433 113 N N 0.573 119.269 118.700 -0.007 0.000 2.313 113 N HA 0.008 4.749 4.740 0.001 0.000 0.207 113 N C 0.231 175.724 175.510 -0.028 0.000 1.141 113 N CA -0.121 52.918 53.050 -0.018 0.000 0.830 113 N CB -0.349 38.128 38.487 -0.018 0.000 1.008 113 N HN 0.221 nan 8.380 nan 0.000 0.481 114 I N 0.900 121.459 120.570 -0.019 0.000 2.826 114 I HA -0.080 4.091 4.170 0.001 0.000 0.295 114 I C -0.438 175.639 176.117 -0.067 0.000 1.213 114 I CA -0.102 61.176 61.300 -0.037 0.000 1.436 114 I CB 0.631 38.631 38.000 -0.001 0.000 1.348 114 I HN -0.164 nan 8.210 nan 0.000 0.570 115 V N 9.192 129.037 119.914 -0.114 0.000 2.408 115 V HA 0.239 4.360 4.120 0.001 0.000 0.267 115 V C 0.355 176.349 176.094 -0.167 0.000 1.047 115 V CA -0.069 62.154 62.300 -0.129 0.000 0.937 115 V CB 0.677 32.416 31.823 -0.140 0.000 0.999 115 V HN 0.454 nan 8.190 nan 0.000 0.472 116 I N 6.136 126.637 120.570 -0.115 0.000 2.378 116 I HA 0.506 4.677 4.170 0.001 0.000 0.291 116 I C -0.350 175.714 176.117 -0.090 0.000 0.992 116 I CA -0.425 60.809 61.300 -0.110 0.000 1.154 116 I CB 1.969 39.939 38.000 -0.050 0.000 1.315 116 I HN 0.500 nan 8.210 nan 0.000 0.448 117 I N 7.001 127.499 120.570 -0.119 0.000 2.362 117 I HA 0.330 4.501 4.170 0.001 0.000 0.289 117 I C -0.955 175.155 176.117 -0.011 0.000 0.994 117 I CA -0.859 60.401 61.300 -0.066 0.000 1.158 117 I CB 1.459 39.388 38.000 -0.119 0.000 1.315 117 I HN 0.435 nan 8.210 nan 0.000 0.451 118 L N 8.722 130.017 121.223 0.119 0.000 2.319 118 L HA 0.391 4.732 4.340 0.001 0.000 0.280 118 L C -1.069 175.979 176.870 0.297 0.000 1.099 118 L CA 0.262 55.255 54.840 0.254 0.000 0.828 118 L CB 0.470 42.748 42.059 0.364 0.000 1.150 118 L HN 0.667 nan 8.230 nan 0.000 0.442 119 C N 4.548 123.953 119.300 0.174 0.000 2.293 119 C HA 0.607 5.068 4.460 0.001 0.000 0.323 119 C C 0.856 175.776 174.990 -0.117 0.000 1.240 119 C CA -1.004 58.021 59.018 0.011 0.000 1.497 119 C CB 0.263 27.942 27.740 -0.102 0.000 2.171 119 C HN 0.994 nan 8.230 nan 0.000 0.465 120 G N 3.264 111.969 108.800 -0.159 0.000 2.530 120 G HA2 0.291 4.252 3.960 0.001 0.000 0.313 120 G HA3 0.291 4.252 3.960 0.001 0.000 0.313 120 G C -0.217 174.440 174.900 -0.404 0.000 0.971 120 G CA 0.098 44.779 45.100 -0.699 0.000 1.237 120 G HN 0.735 nan 8.290 nan 0.000 0.446 121 N N 1.243 119.696 118.700 -0.411 0.000 2.458 121 N HA 0.281 5.022 4.740 0.001 0.000 0.271 121 N C 0.754 176.182 175.510 -0.135 0.000 1.210 121 N CA -0.523 52.409 53.050 -0.196 0.000 0.978 121 N CB 0.503 38.910 38.487 -0.133 0.000 1.206 121 N HN 0.484 nan 8.380 nan 0.000 0.536 122 K N -0.811 119.541 120.400 -0.080 0.000 3.230 122 K HA -0.220 4.101 4.320 0.001 0.000 0.285 122 K C 0.392 176.962 176.600 -0.051 0.000 1.196 122 K CA 0.929 57.182 56.287 -0.057 0.000 0.838 122 K CB -1.439 31.042 32.500 -0.032 0.000 1.262 122 K HN 0.768 nan 8.250 nan 0.000 0.492 123 K N 0.813 121.181 120.400 -0.054 0.000 2.360 123 K HA -0.160 4.161 4.320 0.001 0.000 0.201 123 K C 1.202 177.782 176.600 -0.034 0.000 1.046 123 K CA 1.871 58.141 56.287 -0.029 0.000 0.945 123 K CB -0.047 32.441 32.500 -0.021 0.000 0.750 123 K HN 0.408 nan 8.250 nan 0.000 0.464 124 D N 1.462 121.829 120.400 -0.055 0.000 2.350 124 D HA -0.159 4.482 4.640 0.001 0.000 0.216 124 D C 0.928 177.199 176.300 -0.048 0.000 0.968 124 D CA 0.563 54.526 54.000 -0.062 0.000 0.894 124 D CB -0.068 40.674 40.800 -0.096 0.000 0.909 124 D HN 0.334 nan 8.370 nan 0.000 0.520 125 L N 1.275 122.476 121.223 -0.037 0.000 2.990 125 L HA 0.179 4.520 4.340 0.001 0.000 0.231 125 L C 0.985 177.851 176.870 -0.007 0.000 1.341 125 L CA -0.356 54.471 54.840 -0.021 0.000 1.208 125 L CB 0.237 42.288 42.059 -0.015 0.000 1.571 125 L HN -0.199 nan 8.230 nan 0.000 0.453 126 D N 1.349 121.743 120.400 -0.008 0.000 2.218 126 D HA -0.170 4.471 4.640 0.001 0.000 0.204 126 D C 2.169 178.472 176.300 0.005 0.000 0.976 126 D CA 1.284 55.285 54.000 0.002 0.000 0.853 126 D CB 0.507 41.306 40.800 -0.002 0.000 0.939 126 D HN 0.461 nan 8.370 nan 0.000 0.481 127 A N 0.108 122.929 122.820 0.001 0.000 2.019 127 A HA -0.123 4.198 4.320 0.001 0.000 0.219 127 A C 1.382 178.971 177.584 0.008 0.000 1.164 127 A CA 1.388 53.427 52.037 0.003 0.000 0.644 127 A CB -0.105 18.895 19.000 0.001 0.000 0.805 127 A HN 0.193 nan 8.150 nan 0.000 0.449 128 D N -1.008 119.398 120.400 0.010 0.000 2.368 128 D HA 0.068 4.709 4.640 0.001 0.000 0.218 128 D C 0.635 176.947 176.300 0.020 0.000 1.112 128 D CA -0.134 53.875 54.000 0.015 0.000 0.834 128 D CB -0.155 40.655 40.800 0.017 0.000 0.953 128 D HN 0.403 nan 8.370 nan 0.000 0.505 129 R N 1.542 122.054 120.500 0.020 0.000 2.538 129 R HA -0.030 4.311 4.340 0.001 0.000 0.282 129 R C 0.496 176.808 176.300 0.021 0.000 1.009 129 R CA 0.727 56.843 56.100 0.027 0.000 1.063 129 R CB 0.421 30.740 30.300 0.032 0.000 0.945 129 R HN 0.030 nan 8.270 nan 0.000 0.414 130 E N 2.407 122.619 120.200 0.021 0.000 2.514 130 E HA 0.100 4.451 4.350 0.001 0.000 0.215 130 E C -0.706 175.868 176.600 -0.045 0.000 0.946 130 E CA -0.008 56.393 56.400 0.001 0.000 1.038 130 E CB 1.290 31.000 29.700 0.017 0.000 1.069 130 E HN 0.291 nan 8.360 nan 0.000 0.503 131 V N 2.332 122.215 119.914 -0.052 0.000 2.483 131 V HA 0.168 4.289 4.120 0.001 0.000 0.297 131 V C 0.248 176.292 176.094 -0.083 0.000 1.027 131 V CA -0.942 61.247 62.300 -0.185 0.000 0.855 131 V CB 1.485 33.143 31.823 -0.275 0.000 0.995 131 V HN 0.171 nan 8.190 nan 0.000 0.424 132 T N 1.110 115.604 114.554 -0.100 0.000 2.913 132 T HA 0.256 4.607 4.350 0.001 0.000 0.297 132 T C 0.945 175.697 174.700 0.087 0.000 1.029 132 T CA -0.081 62.032 62.100 0.022 0.000 1.104 132 T CB 0.681 69.562 68.868 0.022 0.000 0.964 132 T HN 0.417 nan 8.240 nan 0.000 0.532 133 F N 1.953 121.954 119.950 0.085 0.000 2.120 133 F HA -0.072 4.456 4.527 0.001 0.000 0.300 133 F C 1.944 177.838 175.800 0.158 0.000 1.095 133 F CA 1.516 59.634 58.000 0.197 0.000 1.249 133 F CB -0.367 38.737 39.000 0.174 0.000 0.995 133 F HN 0.569 nan 8.300 nan 0.000 0.480 134 L N 1.130 122.508 121.223 0.259 0.000 2.012 134 L HA -0.226 4.115 4.340 0.001 0.000 0.210 134 L C 2.555 179.423 176.870 -0.004 0.000 1.073 134 L CA 2.491 57.422 54.840 0.153 0.000 0.748 134 L CB -1.180 40.961 42.059 0.136 0.000 0.891 134 L HN 0.474 nan 8.230 nan 0.000 0.431 135 E N -0.681 119.490 120.200 -0.049 0.000 2.106 135 E HA -0.192 4.159 4.350 0.001 0.000 0.192 135 E C 1.979 178.522 176.600 -0.095 0.000 0.984 135 E CA 1.134 57.495 56.400 -0.065 0.000 0.806 135 E CB -0.562 29.079 29.700 -0.099 0.000 0.750 135 E HN 0.494 nan 8.360 nan 0.000 0.458 136 A N 2.000 124.660 122.820 -0.266 0.000 1.902 136 A HA -0.206 4.115 4.320 0.001 0.000 0.217 136 A C 2.496 179.624 177.584 -0.761 0.000 1.181 136 A CA 2.112 53.889 52.037 -0.433 0.000 0.623 136 A CB -0.848 17.828 19.000 -0.540 0.000 0.818 136 A HN 0.472 nan 8.150 nan 0.000 0.443 137 S N -0.009 115.246 115.700 -0.743 0.000 2.382 137 S HA -0.193 4.278 4.470 0.001 0.000 0.228 137 S C 1.991 176.480 174.600 -0.185 0.000 1.027 137 S CA 1.283 59.210 58.200 -0.454 0.000 0.991 137 S CB -0.457 62.687 63.200 -0.094 0.000 0.823 137 S HN 0.609 nan 8.310 nan 0.000 0.469 138 R N -0.222 120.218 120.500 -0.101 0.000 2.092 138 R HA 0.099 4.439 4.340 0.001 0.000 0.231 138 R C 2.131 178.412 176.300 -0.032 0.000 1.119 138 R CA 1.373 57.452 56.100 -0.034 0.000 0.970 138 R CB -0.539 29.764 30.300 0.005 0.000 0.864 138 R HN 0.523 nan 8.270 nan 0.000 0.440 139 F N 1.554 121.409 119.950 -0.158 0.000 2.102 139 F HA -0.177 4.350 4.527 0.001 0.000 0.298 139 F C 2.236 177.935 175.800 -0.168 0.000 1.105 139 F CA 1.402 59.308 58.000 -0.155 0.000 1.239 139 F CB -0.442 38.456 39.000 -0.171 0.000 0.991 139 F HN -0.019 nan 8.300 nan 0.000 0.474 140 A N 0.007 122.685 122.820 -0.236 0.000 1.865 140 A HA -0.295 4.026 4.320 0.001 0.000 0.217 140 A C 2.130 179.587 177.584 -0.210 0.000 1.191 140 A CA 1.974 53.863 52.037 -0.246 0.000 0.623 140 A CB -1.216 17.696 19.000 -0.146 0.000 0.826 140 A HN 0.557 nan 8.150 nan 0.000 0.444 141 Q N -0.150 119.567 119.800 -0.139 0.000 2.061 141 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 141 Q C 1.920 177.840 176.000 -0.133 0.000 0.984 141 Q CA 2.483 58.230 55.803 -0.093 0.000 0.846 141 Q CB -0.372 28.339 28.738 -0.046 0.000 0.902 141 Q HN 0.651 nan 8.270 nan 0.000 0.421 142 E N -0.060 120.035 120.200 -0.176 0.000 2.153 142 E HA -0.130 4.221 4.350 0.001 0.000 0.194 142 E C 0.595 177.046 176.600 -0.248 0.000 0.988 142 E CA 1.430 57.718 56.400 -0.186 0.000 0.811 142 E CB -0.094 29.499 29.700 -0.179 0.000 0.746 142 E HN 0.455 nan 8.360 nan 0.000 0.466 143 N N 0.730 119.207 118.700 -0.372 0.000 2.238 143 N HA -0.006 4.735 4.740 0.001 0.000 0.222 143 N C -0.799 174.572 175.510 -0.230 0.000 1.133 143 N CA 0.235 53.066 53.050 -0.365 0.000 0.854 143 N CB 0.681 38.782 38.487 -0.644 0.000 1.041 143 N HN 0.072 nan 8.380 nan 0.000 0.510 144 E N 0.667 120.765 120.200 -0.171 0.000 2.252 144 E HA -0.199 4.152 4.350 0.001 0.000 0.218 144 E C -0.542 176.002 176.600 -0.094 0.000 1.253 144 E CA 0.711 57.047 56.400 -0.106 0.000 0.705 144 E CB -1.783 27.869 29.700 -0.081 0.000 1.172 144 E HN 0.490 nan 8.360 nan 0.000 0.369 145 L N -0.434 120.728 121.223 -0.101 0.000 2.334 145 L HA 0.512 4.852 4.340 0.001 0.000 0.273 145 L C 1.141 178.014 176.870 0.006 0.000 1.013 145 L CA -0.915 53.894 54.840 -0.051 0.000 0.816 145 L CB 1.216 43.243 42.059 -0.053 0.000 1.278 145 L HN -0.037 nan 8.230 nan 0.000 0.431 146 M N 1.916 121.533 119.600 0.028 0.000 2.198 146 M HA 0.341 4.822 4.480 0.001 0.000 0.315 146 M C -0.935 175.477 176.300 0.187 0.000 1.134 146 M CA 0.331 55.675 55.300 0.073 0.000 1.171 146 M CB 0.870 33.486 32.600 0.026 0.000 1.413 146 M HN 0.393 nan 8.290 nan 0.000 0.467 147 F N 3.214 123.164 119.950 0.001 0.000 2.604 147 F HA 0.689 5.217 4.527 0.001 0.000 0.316 147 F C -1.920 173.905 175.800 0.042 0.000 1.136 147 F CA -1.063 56.945 58.000 0.013 0.000 0.989 147 F CB 1.197 40.189 39.000 -0.012 0.000 1.258 147 F HN 0.502 nan 8.300 nan 0.000 0.451 148 L N 2.060 122.869 121.223 -0.691 0.000 2.622 148 L HA 0.685 5.026 4.340 0.001 0.000 0.258 148 L C -1.638 174.818 176.870 -0.690 0.000 0.996 148 L CA -0.966 53.439 54.840 -0.725 0.000 0.858 148 L CB 2.388 44.293 42.059 -0.256 0.000 1.449 148 L HN 0.600 nan 8.230 nan 0.000 0.411 149 E N 1.098 121.061 120.200 -0.396 0.000 2.277 149 E HA 0.572 4.923 4.350 0.001 0.000 0.274 149 E C -0.731 175.797 176.600 -0.119 0.000 1.022 149 E CA -0.449 55.848 56.400 -0.173 0.000 0.853 149 E CB 2.034 31.746 29.700 0.020 0.000 1.086 149 E HN 0.774 nan 8.360 nan 0.000 0.397 150 T N -1.486 113.004 114.554 -0.106 0.000 2.901 150 T HA 0.515 4.865 4.350 0.001 0.000 0.293 150 T C -0.523 174.138 174.700 -0.065 0.000 1.084 150 T CA -0.944 61.110 62.100 -0.076 0.000 1.008 150 T CB 1.778 70.602 68.868 -0.073 0.000 1.170 150 T HN 0.224 nan 8.240 nan 0.000 0.509 151 S N -0.189 115.482 115.700 -0.048 0.000 2.756 151 S HA 0.590 5.061 4.470 0.001 0.000 0.303 151 S C 1.134 175.715 174.600 -0.032 0.000 1.135 151 S CA -0.213 57.951 58.200 -0.060 0.000 1.066 151 S CB 0.577 63.727 63.200 -0.084 0.000 1.008 151 S HN 1.099 nan 8.310 nan 0.000 0.482 152 A N 4.873 127.694 122.820 0.002 0.000 2.015 152 A HA 0.050 4.371 4.320 0.001 0.000 0.219 152 A C 1.839 179.450 177.584 0.045 0.000 1.163 152 A CA 1.176 53.273 52.037 0.100 0.000 0.646 152 A CB -0.539 18.579 19.000 0.196 0.000 0.806 152 A HN 0.873 nan 8.150 nan 0.000 0.448 153 L N -0.133 120.910 121.223 -0.299 0.000 2.005 153 L HA -0.130 4.211 4.340 0.001 0.000 0.207 153 L C 2.805 179.458 176.870 -0.362 0.000 1.072 153 L CA 2.344 56.669 54.840 -0.858 0.000 0.744 153 L CB -0.334 41.157 42.059 -0.945 0.000 0.895 153 L HN 0.549 nan 8.230 nan 0.000 0.433 154 T N -4.244 110.190 114.554 -0.199 0.000 3.054 154 T HA 0.216 4.567 4.350 0.001 0.000 0.259 154 T C 1.474 176.155 174.700 -0.032 0.000 1.092 154 T CA 0.628 62.668 62.100 -0.100 0.000 1.121 154 T CB 0.369 69.186 68.868 -0.084 0.000 0.912 154 T HN 0.624 nan 8.240 nan 0.000 0.489 155 G N 1.138 109.933 108.800 -0.008 0.000 2.213 155 G HA2 -0.246 3.715 3.960 0.001 0.000 0.226 155 G HA3 -0.246 3.715 3.960 0.001 0.000 0.226 155 G C -0.098 174.818 174.900 0.028 0.000 0.992 155 G CA 0.121 45.242 45.100 0.034 0.000 0.632 155 G HN 0.837 nan 8.290 nan 0.000 0.511 156 E N 1.243 121.442 120.200 -0.002 0.000 2.415 156 E HA 0.353 4.704 4.350 0.001 0.000 0.260 156 E C 0.650 177.248 176.600 -0.004 0.000 1.016 156 E CA 0.569 56.964 56.400 -0.008 0.000 0.924 156 E CB 0.008 29.691 29.700 -0.028 0.000 0.961 156 E HN 0.256 nan 8.360 nan 0.000 0.459 157 D N 2.067 122.472 120.400 0.008 0.000 2.911 157 D HA -0.193 4.448 4.640 0.001 0.000 0.199 157 D C 0.963 177.278 176.300 0.025 0.000 1.041 157 D CA 0.956 54.958 54.000 0.002 0.000 1.013 157 D CB -1.302 39.477 40.800 -0.036 0.000 1.093 157 D HN 0.317 nan 8.370 nan 0.000 0.431 158 V N 0.408 120.365 119.914 0.072 0.000 2.270 158 V HA -0.237 3.884 4.120 0.001 0.000 0.245 158 V C 2.573 178.802 176.094 0.224 0.000 1.043 158 V CA 2.543 64.928 62.300 0.141 0.000 1.014 158 V CB -0.320 31.619 31.823 0.194 0.000 0.645 158 V HN 0.275 nan 8.190 nan 0.000 0.447 159 E N 0.314 120.663 120.200 0.248 0.000 2.058 159 E HA -0.276 4.075 4.350 0.001 0.000 0.194 159 E C 2.070 178.789 176.600 0.199 0.000 0.997 159 E CA 1.743 58.336 56.400 0.321 0.000 0.801 159 E CB -0.103 29.755 29.700 0.264 0.000 0.746 159 E HN 0.645 nan 8.360 nan 0.000 0.450 160 E N 0.194 120.462 120.200 0.115 0.000 2.118 160 E HA -0.180 4.171 4.350 0.001 0.000 0.195 160 E C 1.843 178.459 176.600 0.027 0.000 0.992 160 E CA 1.268 57.706 56.400 0.064 0.000 0.804 160 E CB -0.301 29.417 29.700 0.029 0.000 0.741 160 E HN 0.424 nan 8.360 nan 0.000 0.458 161 A N 0.080 122.887 122.820 -0.022 0.000 1.877 161 A HA -0.173 4.148 4.320 0.001 0.000 0.216 161 A C 1.982 179.459 177.584 -0.178 0.000 1.186 161 A CA 1.315 53.267 52.037 -0.140 0.000 0.620 161 A CB -0.849 18.001 19.000 -0.250 0.000 0.822 161 A HN 0.245 nan 8.150 nan 0.000 0.443 162 F N -0.321 119.511 119.950 -0.195 0.000 2.146 162 F HA -0.133 4.395 4.527 0.001 0.000 0.298 162 F C 2.473 178.291 175.800 0.029 0.000 1.096 162 F CA 1.539 59.428 58.000 -0.186 0.000 1.275 162 F CB -0.463 38.011 39.000 -0.876 0.000 1.008 162 F HN 0.026 nan 8.300 nan 0.000 0.480 163 V N -0.450 119.583 119.914 0.198 0.000 2.343 163 V HA -0.260 3.861 4.120 0.001 0.000 0.247 163 V C 2.334 178.510 176.094 0.135 0.000 1.051 163 V CA 1.593 63.995 62.300 0.170 0.000 1.036 163 V CB -0.559 31.346 31.823 0.136 0.000 0.654 163 V HN 0.298 nan 8.190 nan 0.000 0.451 164 Q N -1.236 118.617 119.800 0.087 0.000 2.224 164 Q HA -0.164 4.177 4.340 0.001 0.000 0.203 164 Q C 2.356 178.394 176.000 0.063 0.000 0.970 164 Q CA 1.683 57.520 55.803 0.057 0.000 0.865 164 Q CB -1.161 27.591 28.738 0.022 0.000 0.922 164 Q HN 0.727 nan 8.270 nan 0.000 0.445 165 C N 0.464 119.808 119.300 0.073 0.000 2.436 165 C HA -0.066 4.395 4.460 0.001 0.000 0.277 165 C C 2.818 177.941 174.990 0.221 0.000 1.241 165 C CA 1.151 60.199 59.018 0.049 0.000 1.721 165 C CB -1.039 26.645 27.740 -0.094 0.000 2.043 165 C HN 0.578 nan 8.230 nan 0.000 0.472 166 A N 0.253 123.351 122.820 0.463 0.000 1.908 166 A HA -0.220 4.101 4.320 0.001 0.000 0.218 166 A C 2.189 179.952 177.584 0.297 0.000 1.181 166 A CA 2.188 54.546 52.037 0.535 0.000 0.627 166 A CB -0.755 18.486 19.000 0.403 0.000 0.818 166 A HN 0.684 nan 8.150 nan 0.000 0.445 167 R N -0.135 120.464 120.500 0.166 0.000 2.083 167 R HA -0.188 4.153 4.340 0.001 0.000 0.237 167 R C 2.180 178.516 176.300 0.060 0.000 1.137 167 R CA 2.180 58.330 56.100 0.083 0.000 0.951 167 R CB -0.299 30.034 30.300 0.056 0.000 0.851 167 R HN 0.401 nan 8.270 nan 0.000 0.434 168 K N 0.319 120.750 120.400 0.052 0.000 2.097 168 K HA -0.057 4.263 4.320 0.001 0.000 0.206 168 K C 1.779 178.380 176.600 0.002 0.000 1.049 168 K CA 1.669 57.966 56.287 0.017 0.000 0.933 168 K CB -0.304 32.195 32.500 -0.002 0.000 0.717 168 K HN 0.295 nan 8.250 nan 0.000 0.442 169 I N 0.172 120.747 120.570 0.009 0.000 2.179 169 I HA -0.277 3.894 4.170 0.001 0.000 0.242 169 I C 2.135 178.228 176.117 -0.040 0.000 1.088 169 I CA 1.138 62.397 61.300 -0.069 0.000 1.357 169 I CB -0.215 37.645 38.000 -0.233 0.000 1.051 169 I HN 0.104 nan 8.210 nan 0.000 0.409 170 L N -0.284 120.953 121.223 0.023 0.000 2.093 170 L HA -0.104 4.236 4.340 0.001 0.000 0.208 170 L C 0.479 177.335 176.870 -0.023 0.000 1.085 170 L CA 1.112 55.930 54.840 -0.037 0.000 0.755 170 L CB -0.239 41.760 42.059 -0.101 0.000 0.904 170 L HN 0.312 nan 8.230 nan 0.000 0.435 171 N N 0.642 119.339 118.700 -0.005 0.000 2.540 171 N HA 0.119 4.860 4.740 0.001 0.000 0.275 171 N C -0.701 174.811 175.510 0.003 0.000 1.053 171 N CA -0.381 52.670 53.050 0.002 0.000 0.876 171 N CB 1.604 40.093 38.487 0.004 0.000 1.284 171 N HN 0.075 nan 8.380 nan 0.000 0.518 172 K N 0.000 120.402 120.400 0.004 0.000 2.780 172 K HA 0.000 4.321 4.320 0.001 0.000 0.191 172 K CA 0.000 56.289 56.287 0.004 0.000 0.838 172 K CB 0.000 32.505 32.500 0.008 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543