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 2v2h_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 K N 0.766 121.179 120.400 0.021 0.000 2.350 3 K HA 0.741 5.064 4.320 0.004 0.000 0.241 3 K C -2.512 174.117 176.600 0.048 0.000 0.994 3 K CA -2.223 54.078 56.287 0.024 0.000 0.839 3 K CB 1.225 33.737 32.500 0.020 0.000 1.244 3 K HN 0.600 nan 8.250 nan 0.000 0.443 4 P HA -0.066 nan 4.420 nan 0.000 0.275 4 P C -0.957 176.396 177.300 0.087 0.000 1.270 4 P CA -0.388 62.751 63.100 0.066 0.000 0.791 4 P CB 0.431 32.172 31.700 0.068 0.000 1.089 5 Q N 1.102 120.952 119.800 0.085 0.000 2.263 5 Q HA 0.074 4.417 4.340 0.004 0.000 0.289 5 Q C -1.903 174.154 176.000 0.096 0.000 1.061 5 Q CA -1.261 54.593 55.803 0.086 0.000 0.927 5 Q CB 0.113 28.893 28.738 0.070 0.000 1.154 5 Q HN 0.248 nan 8.270 nan 0.000 0.378 6 P HA 0.186 nan 4.420 nan 0.000 0.274 6 P C -0.699 176.608 177.300 0.012 0.000 1.246 6 P CA 0.054 63.212 63.100 0.095 0.000 0.795 6 P CB 0.822 32.568 31.700 0.077 0.000 1.006 7 I N 0.168 120.737 120.570 -0.000 0.000 2.498 7 I HA 0.474 4.646 4.170 0.004 0.000 0.290 7 I C -0.214 175.863 176.117 -0.068 0.000 1.032 7 I CA -0.970 60.300 61.300 -0.050 0.000 1.073 7 I CB 2.094 40.112 38.000 0.029 0.000 1.251 7 I HN 0.272 nan 8.210 nan 0.000 0.426 8 A N 5.338 128.079 122.820 -0.131 0.000 2.277 8 A HA 0.850 5.173 4.320 0.004 0.000 0.318 8 A C -0.378 177.233 177.584 0.046 0.000 1.339 8 A CA -0.447 51.554 52.037 -0.061 0.000 0.875 8 A CB 0.671 19.515 19.000 -0.261 0.000 1.158 8 A HN 0.744 nan 8.150 nan 0.000 0.514 9 A N 2.194 125.112 122.820 0.163 0.000 2.303 9 A HA 0.778 5.100 4.320 0.004 0.000 0.320 9 A C 0.315 177.958 177.584 0.097 0.000 1.192 9 A CA 0.050 52.128 52.037 0.068 0.000 0.821 9 A CB 0.760 19.769 19.000 0.014 0.000 1.188 9 A HN 1.879 nan 8.150 nan 0.000 0.492 10 A N 2.436 125.118 122.820 -0.229 0.000 2.327 10 A HA 0.623 4.946 4.320 0.004 0.000 0.283 10 A C -0.056 177.333 177.584 -0.325 0.000 1.127 10 A CA -0.508 51.236 52.037 -0.489 0.000 0.810 10 A CB 0.225 18.620 19.000 -1.007 0.000 1.066 10 A HN 0.774 nan 8.150 nan 0.000 0.492 11 N N 1.689 120.309 118.700 -0.132 0.000 2.623 11 N HA 0.287 5.030 4.740 0.004 0.000 0.256 11 N C -1.865 173.717 175.510 0.119 0.000 1.045 11 N CA -0.397 52.612 53.050 -0.068 0.000 0.863 11 N CB 0.352 38.807 38.487 -0.053 0.000 1.182 11 N HN 0.557 nan 8.380 nan 0.000 0.523 12 W N 3.754 124.979 121.300 -0.125 0.000 2.387 12 W HA 0.427 5.089 4.660 0.004 0.000 0.310 12 W C 0.504 176.967 176.519 -0.095 0.000 1.181 12 W CA -0.717 56.547 57.345 -0.135 0.000 1.333 12 W CB 0.252 29.590 29.460 -0.203 0.000 1.286 12 W HN 0.276 nan 8.180 nan 0.000 0.455 16 G N 0.296 109.019 108.800 -0.129 0.000 2.539 16 G HA2 0.424 4.387 3.960 0.004 0.000 0.686 16 G HA3 0.424 4.387 3.960 0.004 0.000 0.686 16 G C -0.402 174.425 174.900 -0.122 0.000 1.258 16 G CA 0.099 45.072 45.100 -0.212 0.000 0.846 16 G HN 2.064 nan 8.290 nan 0.000 0.647 17 S N 1.478 117.096 115.700 -0.136 0.000 2.554 17 S HA 0.717 5.189 4.470 0.004 0.000 0.278 17 S C -0.513 174.045 174.600 -0.069 0.000 1.242 17 S CA -0.455 57.698 58.200 -0.078 0.000 1.051 17 S CB 1.905 65.059 63.200 -0.076 0.000 0.986 17 S HN 0.373 nan 8.310 nan 0.000 0.502 18 P HA -0.184 nan 4.420 nan 0.000 0.219 18 P C 0.776 178.054 177.300 -0.037 0.000 1.161 18 P CA 1.746 64.864 63.100 0.030 0.000 0.909 18 P CB -0.048 31.651 31.700 -0.001 0.000 0.793 19 D N -1.341 119.026 120.400 -0.055 0.000 2.116 19 D HA -0.160 4.483 4.640 0.004 0.000 0.193 19 D C 2.117 178.348 176.300 -0.117 0.000 0.998 19 D CA 1.952 55.908 54.000 -0.072 0.000 0.836 19 D CB -0.627 40.136 40.800 -0.061 0.000 0.951 19 D HN 0.169 nan 8.370 nan 0.000 0.449 20 S N -0.339 115.272 115.700 -0.148 0.000 2.382 20 S HA -0.127 4.346 4.470 0.004 0.000 0.228 20 S C 2.058 176.481 174.600 -0.296 0.000 1.027 20 S CA 0.799 58.878 58.200 -0.202 0.000 0.991 20 S CB -0.548 62.524 63.200 -0.213 0.000 0.823 20 S HN 0.299 nan 8.310 nan 0.000 0.469 21 L N 1.940 122.941 121.223 -0.371 0.000 2.209 21 L HA 0.065 4.408 4.340 0.004 0.000 0.207 21 L C 3.086 179.797 176.870 -0.264 0.000 1.094 21 L CA 1.139 55.647 54.840 -0.552 0.000 0.790 21 L CB -1.073 40.420 42.059 -0.942 0.000 0.932 21 L HN 0.575 nan 8.230 nan 0.000 0.447 22 S N -0.064 115.559 115.700 -0.129 0.000 2.402 22 S HA -0.174 4.298 4.470 0.004 0.000 0.229 22 S C 1.631 176.159 174.600 -0.120 0.000 1.021 22 S CA 0.939 59.095 58.200 -0.073 0.000 0.974 22 S CB -0.276 62.906 63.200 -0.030 0.000 0.800 22 S HN 0.459 nan 8.310 nan 0.000 0.484 23 E N 1.064 121.178 120.200 -0.144 0.000 2.153 23 E HA -0.022 4.331 4.350 0.004 0.000 0.194 23 E C 1.996 178.458 176.600 -0.229 0.000 0.988 23 E CA 1.169 57.478 56.400 -0.151 0.000 0.811 23 E CB -0.324 29.297 29.700 -0.133 0.000 0.746 23 E HN 0.522 nan 8.360 nan 0.000 0.466 24 L N 0.637 121.665 121.223 -0.325 0.000 2.072 24 L HA -0.154 4.189 4.340 0.004 0.000 0.205 24 L C 2.295 178.675 176.870 -0.817 0.000 1.079 24 L CA 0.398 54.904 54.840 -0.555 0.000 0.752 24 L CB -0.184 41.540 42.059 -0.558 0.000 0.906 24 L HN 0.204 nan 8.230 nan 0.000 0.436 25 I N 0.141 120.446 120.570 -0.442 0.000 2.208 25 I HA -0.303 3.870 4.170 0.004 0.000 0.245 25 I C 2.129 178.109 176.117 -0.229 0.000 1.097 25 I CA 1.542 62.658 61.300 -0.306 0.000 1.363 25 I CB -1.148 36.811 38.000 -0.068 0.000 1.051 25 I HN 0.292 nan 8.210 nan 0.000 0.413 26 D N 0.644 120.943 120.400 -0.167 0.000 2.144 26 D HA -0.177 4.465 4.640 0.004 0.000 0.199 26 D C 2.171 178.431 176.300 -0.066 0.000 0.984 26 D CA 0.847 54.792 54.000 -0.091 0.000 0.834 26 D CB -0.357 40.401 40.800 -0.071 0.000 0.955 26 D HN 0.229 nan 8.370 nan 0.000 0.465 27 L N 0.103 121.254 121.223 -0.121 0.000 2.017 27 L HA -0.158 4.185 4.340 0.004 0.000 0.208 27 L C 1.970 178.927 176.870 0.143 0.000 1.073 27 L CA 1.552 56.386 54.840 -0.009 0.000 0.745 27 L CB -0.561 41.480 42.059 -0.029 0.000 0.894 27 L HN -0.143 nan 8.230 nan 0.000 0.432 28 F N 0.313 120.239 119.950 -0.040 0.000 2.134 28 F HA -0.158 4.371 4.527 0.004 0.000 0.299 28 F C 2.465 178.203 175.800 -0.104 0.000 1.097 28 F CA 1.023 58.932 58.000 -0.152 0.000 1.264 28 F CB -1.729 36.965 39.000 -0.510 0.000 1.001 28 F HN 0.241 nan 8.300 nan 0.000 0.479 29 N N 0.228 118.982 118.700 0.089 0.000 2.205 29 N HA -0.148 4.594 4.740 0.004 0.000 0.186 29 N C 1.862 177.478 175.510 0.177 0.000 1.015 29 N CA 1.622 54.747 53.050 0.124 0.000 0.862 29 N CB -0.629 37.873 38.487 0.026 0.000 0.986 29 N HN 0.321 nan 8.380 nan 0.000 0.429 30 S N -1.420 114.362 115.700 0.136 0.000 2.593 30 S HA 0.096 4.569 4.470 0.004 0.000 0.217 30 S C 0.725 175.416 174.600 0.152 0.000 0.966 30 S CA -0.195 58.072 58.200 0.111 0.000 0.914 30 S CB -0.163 63.078 63.200 0.068 0.000 0.776 30 S HN 0.006 nan 8.310 nan 0.000 0.523 31 T N 2.952 117.641 114.554 0.225 0.000 2.889 31 T HA 0.389 4.741 4.350 0.004 0.000 0.291 31 T C -0.148 174.702 174.700 0.250 0.000 0.995 31 T CA -0.306 61.915 62.100 0.201 0.000 1.092 31 T CB 1.332 70.314 68.868 0.190 0.000 0.954 31 T HN 0.159 nan 8.240 nan 0.000 0.506 32 S N 2.662 118.466 115.700 0.172 0.000 2.439 32 S HA 0.405 4.878 4.470 0.004 0.000 0.282 32 S C 0.010 174.701 174.600 0.152 0.000 1.170 32 S CA -0.593 57.706 58.200 0.165 0.000 1.054 32 S CB -0.153 63.107 63.200 0.100 0.000 0.956 32 S HN 0.474 nan 8.310 nan 0.000 0.490 33 I N 3.845 124.526 120.570 0.185 0.000 2.382 33 I HA 0.321 4.494 4.170 0.004 0.000 0.285 33 I C 0.139 176.298 176.117 0.070 0.000 1.007 33 I CA -0.457 60.894 61.300 0.085 0.000 1.142 33 I CB 1.218 39.206 38.000 -0.020 0.000 1.289 33 I HN 0.503 nan 8.210 nan 0.000 0.453 34 N N 5.154 123.919 118.700 0.109 0.000 2.238 34 N HA 0.089 4.831 4.740 0.004 0.000 0.222 34 N C -0.195 175.394 175.510 0.133 0.000 1.133 34 N CA 0.003 53.112 53.050 0.099 0.000 0.854 34 N CB 0.254 38.797 38.487 0.094 0.000 1.041 34 N HN 0.642 nan 8.380 nan 0.000 0.510 35 H N -1.904 117.163 119.070 -0.006 0.000 2.908 35 H HA 0.359 4.917 4.556 0.003 0.000 0.350 35 H C -1.224 174.091 175.328 -0.021 0.000 1.217 35 H CA -0.638 55.401 56.048 -0.016 0.000 1.168 35 H CB 0.955 30.696 29.762 -0.034 0.000 1.891 35 H HN -0.239 nan 8.280 nan 0.000 0.566 36 D N 1.058 121.453 120.400 -0.008 0.000 2.352 36 D HA 0.319 4.961 4.640 0.004 0.000 0.245 36 D C -0.889 175.328 176.300 -0.137 0.000 1.224 36 D CA 0.008 53.966 54.000 -0.071 0.000 0.879 36 D CB 0.062 40.871 40.800 0.016 0.000 1.057 36 D HN 0.432 nan 8.370 nan 0.000 0.491 37 V N 3.726 123.475 119.914 -0.275 0.000 2.932 37 V HA 0.390 4.512 4.120 0.004 0.000 0.307 37 V C -1.543 174.398 176.094 -0.255 0.000 1.147 37 V CA -0.809 61.331 62.300 -0.266 0.000 0.951 37 V CB 2.187 33.755 31.823 -0.425 0.000 1.031 37 V HN 0.482 nan 8.190 nan 0.000 0.426 38 Q N 4.869 124.545 119.800 -0.205 0.000 2.349 38 Q HA 0.514 4.856 4.340 0.004 0.000 0.254 38 Q C -0.849 174.894 176.000 -0.429 0.000 0.980 38 Q CA -0.009 55.632 55.803 -0.270 0.000 0.924 38 Q CB 0.800 29.444 28.738 -0.156 0.000 1.209 38 Q HN 0.909 nan 8.270 nan 0.000 0.445 39 C N 3.217 122.128 119.300 -0.648 0.000 2.370 39 C HA 0.827 5.290 4.460 0.004 0.000 0.354 39 C C -0.383 174.146 174.990 -0.768 0.000 1.218 39 C CA -0.737 57.744 59.018 -0.895 0.000 2.154 39 C CB 0.738 27.350 27.740 -1.880 0.000 2.391 39 C HN 0.676 nan 8.230 nan 0.000 0.540 40 V N 2.755 122.338 119.914 -0.552 0.000 2.760 40 V HA 0.521 4.644 4.120 0.004 0.000 0.309 40 V C -0.705 175.205 176.094 -0.307 0.000 1.077 40 V CA -0.462 61.562 62.300 -0.459 0.000 0.910 40 V CB 1.966 33.485 31.823 -0.506 0.000 1.008 40 V HN 0.650 nan 8.190 nan 0.000 0.424 41 V N 3.541 123.289 119.914 -0.276 0.000 2.349 41 V HA 0.723 4.845 4.120 0.004 0.000 0.284 41 V C 0.391 176.256 176.094 -0.383 0.000 1.014 41 V CA -0.507 61.506 62.300 -0.477 0.000 0.826 41 V CB 1.494 32.952 31.823 -0.609 0.000 1.009 41 V HN 1.006 nan 8.190 nan 0.000 0.431 42 A N 4.469 127.080 122.820 -0.348 0.000 2.309 42 A HA 0.908 5.230 4.320 0.004 0.000 0.298 42 A C 0.317 177.804 177.584 -0.161 0.000 1.165 42 A CA 0.065 51.996 52.037 -0.177 0.000 0.821 42 A CB 0.888 19.823 19.000 -0.108 0.000 1.102 42 A HN 1.159 nan 8.150 nan 0.000 0.500 43 S N 0.751 116.434 115.700 -0.028 0.000 2.656 43 S HA 0.778 5.251 4.470 0.004 0.000 0.273 43 S C 0.028 174.675 174.600 0.079 0.000 1.168 43 S CA 0.039 58.295 58.200 0.094 0.000 0.817 43 S CB 0.734 64.075 63.200 0.234 0.000 1.146 43 S HN 1.585 nan 8.310 nan 0.000 0.475 44 T N -0.760 113.832 114.554 0.064 0.000 2.771 44 T HA 0.408 4.761 4.350 0.004 0.000 0.290 44 T C 1.322 175.984 174.700 -0.064 0.000 1.005 44 T CA -0.088 61.997 62.100 -0.025 0.000 0.944 44 T CB -0.418 68.335 68.868 -0.192 0.000 1.147 44 T HN 1.145 nan 8.240 nan 0.000 0.534 45 F N -0.342 119.588 119.950 -0.034 0.000 2.307 45 F HA 0.031 4.560 4.527 0.004 0.000 0.301 45 F C 1.860 177.607 175.800 -0.088 0.000 1.076 45 F CA 0.444 58.396 58.000 -0.080 0.000 1.383 45 F CB -1.670 37.254 39.000 -0.127 0.000 1.055 45 F HN 0.230 nan 8.300 nan 0.000 0.526 46 V N 1.144 120.519 119.914 -0.898 0.000 2.324 46 V HA -0.321 3.802 4.120 0.004 0.000 0.250 46 V C 2.271 178.016 176.094 -0.582 0.000 1.060 46 V CA 2.444 64.272 62.300 -0.787 0.000 1.042 46 V CB -0.883 30.329 31.823 -1.018 0.000 0.650 46 V HN 0.550 nan 8.190 nan 0.000 0.450 47 H N -1.867 117.192 119.070 -0.017 0.000 2.740 47 H HA 0.293 4.851 4.556 0.004 0.000 0.265 47 H C 2.108 177.521 175.328 0.142 0.000 0.978 47 H CA 0.161 56.273 56.048 0.108 0.000 1.198 47 H CB 0.497 30.411 29.762 0.253 0.000 1.467 47 H HN 0.335 nan 8.280 nan 0.000 0.511 48 L N 0.477 121.832 121.223 0.220 0.000 2.156 48 L HA -0.055 4.288 4.340 0.004 0.000 0.208 48 L C 2.699 179.786 176.870 0.362 0.000 1.095 48 L CA 0.858 55.867 54.840 0.282 0.000 0.770 48 L CB -0.230 42.005 42.059 0.293 0.000 0.914 48 L HN 0.192 nan 8.230 nan 0.000 0.439 49 A N -0.371 122.673 122.820 0.374 0.000 1.902 49 A HA -0.277 4.046 4.320 0.004 0.000 0.217 49 A C 2.313 180.000 177.584 0.172 0.000 1.181 49 A CA 1.851 54.093 52.037 0.341 0.000 0.623 49 A CB -0.459 18.735 19.000 0.324 0.000 0.818 49 A HN 0.393 nan 8.150 nan 0.000 0.443 50 M N 0.167 119.865 119.600 0.164 0.000 2.067 50 M HA -0.161 4.322 4.480 0.004 0.000 0.260 50 M C 2.397 178.766 176.300 0.115 0.000 1.069 50 M CA 2.365 57.741 55.300 0.127 0.000 1.117 50 M CB -0.398 32.291 32.600 0.148 0.000 1.334 50 M HN 0.640 nan 8.290 nan 0.000 0.407 51 T N -1.682 112.960 114.554 0.147 0.000 2.867 51 T HA -0.186 4.167 4.350 0.004 0.000 0.268 51 T C 1.729 176.465 174.700 0.060 0.000 1.057 51 T CA 1.575 63.730 62.100 0.091 0.000 1.136 51 T CB -0.510 68.396 68.868 0.064 0.000 0.874 51 T HN 0.463 nan 8.240 nan 0.000 0.466 52 K N 0.950 121.391 120.400 0.069 0.000 2.063 52 K HA -0.185 4.138 4.320 0.004 0.000 0.208 52 K C 2.547 179.140 176.600 -0.011 0.000 1.048 52 K CA 1.630 57.923 56.287 0.010 0.000 0.928 52 K CB -0.097 32.365 32.500 -0.064 0.000 0.713 52 K HN 0.404 nan 8.250 nan 0.000 0.442 53 E N 0.328 120.528 120.200 0.000 0.000 2.102 53 E HA -0.111 4.242 4.350 0.004 0.000 0.190 53 E C 2.002 178.603 176.600 0.002 0.000 0.971 53 E CA 0.768 57.163 56.400 -0.008 0.000 0.821 53 E CB 0.146 29.845 29.700 -0.001 0.000 0.777 53 E HN 0.247 nan 8.360 nan 0.000 0.460 54 R N -0.113 120.396 120.500 0.015 0.000 2.189 54 R HA 0.078 4.421 4.340 0.004 0.000 0.203 54 R C 0.572 176.870 176.300 -0.003 0.000 1.012 54 R CA -0.072 56.033 56.100 0.008 0.000 1.015 54 R CB 0.164 30.474 30.300 0.018 0.000 0.938 54 R HN 0.005 nan 8.270 nan 0.000 0.472 55 L N 2.088 123.311 121.223 -0.001 0.000 2.334 55 L HA 0.138 4.480 4.340 0.004 0.000 0.286 55 L C 0.690 177.560 176.870 -0.001 0.000 1.108 55 L CA 0.260 55.085 54.840 -0.025 0.000 0.875 55 L CB 1.264 43.305 42.059 -0.030 0.000 1.246 55 L HN 0.093 nan 8.230 nan 0.000 0.439 56 S N 2.279 117.980 115.700 0.001 0.000 2.503 56 S HA 0.040 4.513 4.470 0.004 0.000 0.215 56 S C 0.983 175.610 174.600 0.044 0.000 1.003 56 S CA -0.095 58.113 58.200 0.015 0.000 0.910 56 S CB -0.423 62.773 63.200 -0.007 0.000 0.790 56 S HN 0.704 nan 8.310 nan 0.000 0.514 57 H N 4.331 123.388 119.070 -0.021 0.000 3.034 57 H HA 0.133 4.691 4.556 0.004 0.000 0.324 57 H C -1.502 173.902 175.328 0.128 0.000 1.015 57 H CA -0.710 55.373 56.048 0.057 0.000 1.429 57 H CB 1.287 31.083 29.762 0.056 0.000 1.429 57 H HN 0.178 nan 8.280 nan 0.000 0.585 58 P HA -0.122 nan 4.420 nan 0.000 0.219 58 P C 0.582 178.025 177.300 0.239 0.000 1.146 58 P CA 1.328 64.497 63.100 0.115 0.000 0.808 58 P CB 0.301 31.998 31.700 -0.006 0.000 0.779 59 K N -1.624 119.082 120.400 0.510 0.000 2.458 59 K HA 0.133 4.455 4.320 0.004 0.000 0.194 59 K C 0.090 176.665 176.600 -0.041 0.000 1.024 59 K CA 0.043 56.428 56.287 0.163 0.000 1.108 59 K CB -0.052 32.472 32.500 0.040 0.000 0.846 59 K HN 0.155 nan 8.250 nan 0.000 0.518 60 F N 0.593 120.537 119.950 -0.011 0.000 2.492 60 F HA 0.285 4.814 4.527 0.004 0.000 0.327 60 F C 0.222 175.943 175.800 -0.133 0.000 1.079 60 F CA -1.240 56.692 58.000 -0.114 0.000 0.967 60 F CB 1.500 40.460 39.000 -0.066 0.000 1.169 60 F HN -0.304 nan 8.300 nan 0.000 0.472 61 V N 1.330 121.188 119.914 -0.094 0.000 3.102 61 V HA 0.708 4.830 4.120 0.004 0.000 0.312 61 V C -0.502 175.503 176.094 -0.149 0.000 1.135 61 V CA -1.204 61.003 62.300 -0.156 0.000 1.022 61 V CB 1.856 33.444 31.823 -0.391 0.000 1.056 61 V HN 0.742 nan 8.190 nan 0.000 0.436 62 I N 0.497 121.033 120.570 -0.057 0.000 2.664 62 I HA 1.004 5.177 4.170 0.004 0.000 0.308 62 I C -0.005 176.140 176.117 0.046 0.000 0.984 62 I CA -0.611 60.678 61.300 -0.019 0.000 1.213 62 I CB 1.669 39.701 38.000 0.052 0.000 1.379 62 I HN 1.088 nan 8.210 nan 0.000 0.501 63 A N 3.344 126.197 122.820 0.055 0.000 2.539 63 A HA 0.862 5.185 4.320 0.004 0.000 0.296 63 A C -0.600 177.062 177.584 0.130 0.000 1.073 63 A CA -0.576 51.562 52.037 0.167 0.000 0.700 63 A CB 1.424 20.516 19.000 0.155 0.000 1.296 63 A HN 1.153 nan 8.150 nan 0.000 0.405 64 A N 0.117 123.037 122.820 0.167 0.000 2.302 64 A HA 0.564 4.887 4.320 0.004 0.000 0.285 64 A C 0.552 178.159 177.584 0.038 0.000 1.105 64 A CA -0.318 51.779 52.037 0.100 0.000 0.816 64 A CB 0.423 19.485 19.000 0.103 0.000 1.067 64 A HN 0.860 nan 8.150 nan 0.000 0.489 65 Q N -0.287 119.516 119.800 0.006 0.000 2.398 65 Q HA 0.068 4.411 4.340 0.004 0.000 0.204 65 Q C -0.196 175.771 176.000 -0.054 0.000 0.932 65 Q CA 0.648 56.427 55.803 -0.039 0.000 0.916 65 Q CB 0.221 28.927 28.738 -0.054 0.000 1.024 65 Q HN 0.777 nan 8.270 nan 0.000 0.504 66 N N -1.522 117.147 118.700 -0.050 0.000 3.322 66 N HA 0.433 5.175 4.740 0.004 0.000 0.233 66 N C -2.250 173.205 175.510 -0.092 0.000 1.399 66 N CA -0.262 52.740 53.050 -0.080 0.000 0.894 66 N CB 1.520 39.954 38.487 -0.089 0.000 1.440 66 N HN 0.002 nan 8.380 nan 0.000 0.503 67 A N -0.069 122.679 122.820 -0.120 0.000 2.375 67 A HA 0.625 4.947 4.320 0.004 0.000 0.295 67 A C 0.712 178.230 177.584 -0.110 0.000 1.066 67 A CA -0.114 51.851 52.037 -0.119 0.000 0.722 67 A CB 0.911 19.812 19.000 -0.164 0.000 1.206 67 A HN 0.756 nan 8.150 nan 0.000 0.435 68 G N 1.594 110.336 108.800 -0.096 0.000 2.430 68 G HA2 0.241 4.204 3.960 0.004 0.000 0.216 68 G HA3 0.241 4.204 3.960 0.004 0.000 0.216 68 G C 0.430 175.285 174.900 -0.075 0.000 1.146 68 G CA 1.070 46.115 45.100 -0.092 0.000 0.793 68 G HN 1.053 nan 8.290 nan 0.000 0.537 69 N N -2.830 115.829 118.700 -0.068 0.000 3.039 69 N HA 0.505 5.247 4.740 0.004 0.000 0.257 69 N C 0.762 176.244 175.510 -0.047 0.000 1.497 69 N CA -0.023 52.995 53.050 -0.053 0.000 0.861 69 N CB 0.759 39.220 38.487 -0.043 0.000 1.479 69 N HN -0.035 nan 8.380 nan 0.000 0.547 70 A N -0.397 122.403 122.820 -0.033 0.000 1.972 70 A HA -0.157 4.165 4.320 0.004 0.000 0.219 70 A C 1.215 178.796 177.584 -0.005 0.000 1.169 70 A CA 1.800 53.826 52.037 -0.018 0.000 0.635 70 A CB -0.916 18.077 19.000 -0.011 0.000 0.810 70 A HN 0.731 nan 8.150 nan 0.000 0.446 71 D N 0.429 120.822 120.400 -0.012 0.000 2.117 71 D HA 0.037 4.680 4.640 0.004 0.000 0.197 71 D C 1.453 177.752 176.300 -0.001 0.000 0.987 71 D CA 1.192 55.189 54.000 -0.005 0.000 0.829 71 D CB -0.502 40.289 40.800 -0.015 0.000 0.961 71 D HN 0.473 nan 8.370 nan 0.000 0.460 81 A N 0.499 123.393 122.820 0.124 0.000 1.930 81 A HA -0.140 4.183 4.320 0.004 0.000 0.217 81 A C 2.253 179.908 177.584 0.119 0.000 1.175 81 A CA 2.104 54.215 52.037 0.123 0.000 0.627 81 A CB -0.421 18.620 19.000 0.069 0.000 0.815 81 A HN 0.562 nan 8.150 nan 0.000 0.443 82 S N -0.096 115.659 115.700 0.093 0.000 2.387 82 S HA -0.024 4.448 4.470 0.004 0.000 0.226 82 S C 1.879 176.563 174.600 0.141 0.000 1.026 82 S CA 1.198 59.450 58.200 0.086 0.000 0.972 82 S CB -0.654 62.564 63.200 0.030 0.000 0.814 82 S HN 0.414 nan 8.310 nan 0.000 0.477 83 L N 0.904 122.229 121.223 0.169 0.000 2.046 83 L HA -0.046 4.297 4.340 0.004 0.000 0.208 83 L C 2.864 179.916 176.870 0.303 0.000 1.077 83 L CA 1.557 56.550 54.840 0.256 0.000 0.747 83 L CB -0.452 41.782 42.059 0.291 0.000 0.896 83 L HN 0.287 nan 8.230 nan 0.000 0.432 84 K N 0.546 121.105 120.400 0.264 0.000 2.063 84 K HA -0.247 4.075 4.320 0.004 0.000 0.208 84 K C 1.682 178.308 176.600 0.043 0.000 1.048 84 K CA 1.915 58.201 56.287 -0.001 0.000 0.928 84 K CB -0.392 32.055 32.500 -0.089 0.000 0.713 84 K HN 0.152 nan 8.250 nan 0.000 0.442 85 D N -1.149 119.312 120.400 0.101 0.000 2.219 85 D HA -0.122 4.521 4.640 0.004 0.000 0.205 85 D C 1.465 177.845 176.300 0.135 0.000 0.970 85 D CA 0.517 54.569 54.000 0.087 0.000 0.851 85 D CB -0.139 40.714 40.800 0.088 0.000 0.943 85 D HN 0.255 nan 8.370 nan 0.000 0.488 86 F N 0.017 119.984 119.950 0.029 0.000 2.365 86 F HA 0.110 4.639 4.527 0.004 0.000 0.300 86 F C 1.753 177.572 175.800 0.031 0.000 1.090 86 F CA 1.558 59.580 58.000 0.036 0.000 1.408 86 F CB 0.263 39.298 39.000 0.059 0.000 1.060 86 F HN 0.090 nan 8.300 nan 0.000 0.534 87 G N -0.085 108.753 108.800 0.063 0.000 2.159 87 G HA2 -0.149 3.813 3.960 0.004 0.000 0.170 87 G HA3 -0.149 3.813 3.960 0.004 0.000 0.170 87 G C -0.429 174.502 174.900 0.052 0.000 1.007 87 G CA -0.045 45.038 45.100 -0.029 0.000 0.672 87 G HN 0.245 nan 8.290 nan 0.000 0.507 88 V N 1.632 121.635 119.914 0.148 0.000 2.407 88 V HA 0.445 4.567 4.120 0.004 0.000 0.278 88 V C 0.569 176.673 176.094 0.017 0.000 1.037 88 V CA -0.451 61.968 62.300 0.198 0.000 0.900 88 V CB 1.568 33.605 31.823 0.357 0.000 0.983 88 V HN 0.287 nan 8.190 nan 0.000 0.459 89 N N 2.595 121.351 118.700 0.093 0.000 2.171 89 N HA 0.121 4.864 4.740 0.004 0.000 0.212 89 N C -0.668 174.944 175.510 0.170 0.000 1.184 89 N CA 0.102 53.105 53.050 -0.080 0.000 0.888 89 N CB 0.820 39.328 38.487 0.035 0.000 1.038 89 N HN 0.633 nan 8.380 nan 0.000 0.517 90 W N 0.880 122.316 121.300 0.227 0.000 2.844 90 W HA 0.667 5.330 4.660 0.004 0.000 0.340 90 W C -0.445 176.243 176.519 0.282 0.000 1.093 90 W CA -0.553 56.942 57.345 0.249 0.000 1.212 90 W CB 1.481 31.005 29.460 0.107 0.000 1.422 90 W HN -0.301 nan 8.180 nan 0.000 0.515 91 I N 1.705 122.479 120.570 0.340 0.000 2.775 91 I HA 0.501 4.673 4.170 0.004 0.000 0.295 91 I C -1.514 174.646 176.117 0.071 0.000 1.287 91 I CA -1.002 60.366 61.300 0.114 0.000 1.029 91 I CB 1.701 39.582 38.000 -0.198 0.000 1.282 91 I HN 0.059 nan 8.210 nan 0.000 0.426 92 V N 7.394 127.332 119.914 0.040 0.000 2.407 92 V HA 0.497 4.620 4.120 0.004 0.000 0.278 92 V C -0.146 175.944 176.094 -0.006 0.000 1.037 92 V CA -0.295 62.025 62.300 0.033 0.000 0.900 92 V CB 1.240 33.072 31.823 0.014 0.000 0.983 92 V HN 0.457 nan 8.190 nan 0.000 0.459 93 L N 3.234 124.458 121.223 0.001 0.000 2.371 93 L HA 0.767 5.110 4.340 0.004 0.000 0.262 93 L C 1.042 177.925 176.870 0.023 0.000 1.006 93 L CA -0.307 54.523 54.840 -0.017 0.000 0.818 93 L CB 2.035 44.054 42.059 -0.066 0.000 1.354 93 L HN 0.808 nan 8.230 nan 0.000 0.415 94 G N -0.135 108.679 108.800 0.023 0.000 2.162 94 G HA2 -0.266 3.697 3.960 0.004 0.000 0.260 94 G HA3 -0.266 3.697 3.960 0.004 0.000 0.260 94 G C 0.341 175.284 174.900 0.071 0.000 0.976 94 G CA 0.174 45.296 45.100 0.036 0.000 0.655 94 G HN 0.773 nan 8.290 nan 0.000 0.533 95 H N 1.293 120.362 119.070 -0.002 0.000 2.871 95 H HA 0.253 4.812 4.556 0.004 0.000 0.355 95 H C 2.236 177.581 175.328 0.028 0.000 1.092 95 H CA 1.113 57.167 56.048 0.010 0.000 1.420 95 H CB 0.923 30.686 29.762 0.001 0.000 1.400 95 H HN 0.422 nan 8.280 nan 0.000 0.604 96 S N 3.368 118.870 115.700 -0.330 0.000 2.412 96 S HA -0.339 4.133 4.470 0.004 0.000 0.246 96 S C 1.751 176.278 174.600 -0.122 0.000 1.073 96 S CA 1.807 60.006 58.200 -0.002 0.000 1.186 96 S CB -0.481 62.812 63.200 0.154 0.000 1.084 96 S HN 0.874 nan 8.310 nan 0.000 0.434 97 E N 2.073 122.134 120.200 -0.231 0.000 2.204 97 E HA -0.175 4.178 4.350 0.004 0.000 0.194 97 E C 1.983 178.428 176.600 -0.259 0.000 0.989 97 E CA 0.772 56.746 56.400 -0.710 0.000 0.824 97 E CB -0.462 28.994 29.700 -0.407 0.000 0.756 97 E HN 0.434 nan 8.360 nan 0.000 0.477 98 R N 1.047 121.553 120.500 0.010 0.000 2.105 98 R HA -0.023 4.320 4.340 0.004 0.000 0.239 98 R C 2.480 178.819 176.300 0.065 0.000 1.135 98 R CA 1.448 57.611 56.100 0.105 0.000 0.967 98 R CB -0.655 29.673 30.300 0.046 0.000 0.861 98 R HN 0.329 nan 8.270 nan 0.000 0.442 99 R N -0.317 120.193 120.500 0.017 0.000 2.055 99 R HA -0.035 4.308 4.340 0.004 0.000 0.226 99 R C 2.300 178.667 176.300 0.113 0.000 1.135 99 R CA 1.531 57.678 56.100 0.078 0.000 0.959 99 R CB -0.247 30.130 30.300 0.128 0.000 0.854 99 R HN 0.455 nan 8.270 nan 0.000 0.431 100 W N -1.090 120.263 121.300 0.089 0.000 2.762 100 W HA 0.091 4.753 4.660 0.004 0.000 0.265 100 W C 1.124 177.678 176.519 0.059 0.000 1.263 100 W CA -0.059 57.323 57.345 0.062 0.000 1.411 100 W CB -0.490 29.004 29.460 0.057 0.000 1.065 100 W HN 0.001 nan 8.180 nan 0.000 0.609 101 Y N 0.456 120.373 120.300 -0.638 0.000 2.343 101 Y HA 0.029 4.582 4.550 0.004 0.000 0.294 101 Y C 1.756 177.341 175.900 -0.524 0.000 1.122 101 Y CA 1.456 59.171 58.100 -0.642 0.000 1.173 101 Y CB -0.658 37.123 38.460 -1.132 0.000 1.077 101 Y HN -0.220 nan 8.280 nan 0.000 0.542 102 Y N -0.474 119.771 120.300 -0.091 0.000 2.457 102 Y HA 0.314 4.866 4.550 0.004 0.000 0.263 102 Y C 1.771 177.631 175.900 -0.067 0.000 1.164 102 Y CA 0.331 58.389 58.100 -0.071 0.000 1.274 102 Y CB 0.372 38.820 38.460 -0.021 0.000 1.097 102 Y HN 0.200 nan 8.280 nan 0.000 0.523 103 G N 0.602 109.436 108.800 0.056 0.000 2.136 103 G HA2 -0.278 3.684 3.960 0.004 0.000 0.242 103 G HA3 -0.278 3.684 3.960 0.004 0.000 0.242 103 G C -0.171 174.761 174.900 0.052 0.000 0.989 103 G CA -0.179 44.947 45.100 0.044 0.000 0.682 103 G HN 0.408 nan 8.290 nan 0.000 0.522 104 E N 1.846 122.083 120.200 0.061 0.000 2.366 104 E HA 0.361 4.713 4.350 0.004 0.000 0.266 104 E C 1.314 177.937 176.600 0.038 0.000 1.015 104 E CA 0.545 56.968 56.400 0.039 0.000 0.906 104 E CB 0.534 30.252 29.700 0.029 0.000 0.979 104 E HN 0.510 nan 8.360 nan 0.000 0.443 105 T N 0.922 115.493 114.554 0.027 0.000 2.788 105 T HA 0.073 4.425 4.350 0.004 0.000 0.287 105 T C 1.104 175.816 174.700 0.020 0.000 1.007 105 T CA -0.807 61.309 62.100 0.027 0.000 1.005 105 T CB 0.678 69.558 68.868 0.020 0.000 1.012 105 T HN 0.255 nan 8.240 nan 0.000 0.530 106 N N 0.767 119.479 118.700 0.020 0.000 2.137 106 N HA -0.110 4.633 4.740 0.004 0.000 0.190 106 N C 1.655 177.167 175.510 0.004 0.000 1.017 106 N CA 1.314 54.370 53.050 0.010 0.000 0.859 106 N CB -0.450 38.042 38.487 0.008 0.000 1.002 106 N HN 0.682 nan 8.380 nan 0.000 0.428 107 E N 0.253 120.457 120.200 0.006 0.000 2.112 107 E HA 0.075 4.428 4.350 0.004 0.000 0.190 107 E C 1.921 178.518 176.600 -0.005 0.000 0.979 107 E CA 0.178 56.579 56.400 0.003 0.000 0.814 107 E CB -0.087 29.617 29.700 0.007 0.000 0.762 107 E HN 0.244 nan 8.360 nan 0.000 0.460 108 I N 0.333 120.901 120.570 -0.004 0.000 2.252 108 I HA -0.189 3.984 4.170 0.004 0.000 0.245 108 I C 2.048 178.152 176.117 -0.021 0.000 1.102 108 I CA 0.888 62.181 61.300 -0.012 0.000 1.385 108 I CB -0.741 37.255 38.000 -0.006 0.000 1.064 108 I HN 0.013 nan 8.210 nan 0.000 0.414 109 V N 1.415 121.320 119.914 -0.016 0.000 2.295 109 V HA -0.269 3.854 4.120 0.004 0.000 0.246 109 V C 2.839 178.909 176.094 -0.040 0.000 1.049 109 V CA 1.859 64.144 62.300 -0.025 0.000 1.024 109 V CB -1.144 30.672 31.823 -0.012 0.000 0.648 109 V HN 0.453 nan 8.190 nan 0.000 0.447 110 A N -0.108 122.692 122.820 -0.033 0.000 1.908 110 A HA -0.261 4.061 4.320 0.004 0.000 0.218 110 A C 1.979 179.532 177.584 -0.052 0.000 1.181 110 A CA 2.103 54.113 52.037 -0.044 0.000 0.627 110 A CB -0.627 18.359 19.000 -0.024 0.000 0.818 110 A HN 0.551 nan 8.150 nan 0.000 0.445 111 D N -0.325 120.051 120.400 -0.039 0.000 2.178 111 D HA -0.085 4.557 4.640 0.004 0.000 0.202 111 D C 1.912 178.178 176.300 -0.058 0.000 0.974 111 D CA 1.164 55.139 54.000 -0.042 0.000 0.841 111 D CB -0.232 40.551 40.800 -0.029 0.000 0.953 111 D HN 0.502 nan 8.370 nan 0.000 0.478 112 K N 0.361 120.722 120.400 -0.064 0.000 2.057 112 K HA -0.063 4.260 4.320 0.004 0.000 0.207 112 K C 2.169 178.703 176.600 -0.110 0.000 1.049 112 K CA 0.558 56.793 56.287 -0.087 0.000 0.931 112 K CB -0.054 32.393 32.500 -0.088 0.000 0.714 112 K HN -0.009 nan 8.250 nan 0.000 0.440 113 V N 1.496 121.347 119.914 -0.105 0.000 2.295 113 V HA -0.278 3.844 4.120 0.004 0.000 0.246 113 V C 2.386 178.404 176.094 -0.126 0.000 1.049 113 V CA 2.115 64.338 62.300 -0.128 0.000 1.024 113 V CB -0.719 31.022 31.823 -0.137 0.000 0.648 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 A N -0.075 122.680 122.820 -0.109 0.000 1.902 114 A HA -0.137 4.185 4.320 0.004 0.000 0.217 114 A C 2.418 179.962 177.584 -0.067 0.000 1.181 114 A CA 2.195 54.176 52.037 -0.093 0.000 0.623 114 A CB -0.802 18.155 19.000 -0.071 0.000 0.818 114 A HN 0.585 nan 8.150 nan 0.000 0.443 115 A N -0.202 122.581 122.820 -0.063 0.000 1.902 115 A HA 0.173 4.495 4.320 0.004 0.000 0.217 115 A C 2.510 180.076 177.584 -0.031 0.000 1.181 115 A CA 2.075 54.086 52.037 -0.043 0.000 0.623 115 A CB -1.008 17.961 19.000 -0.052 0.000 0.818 115 A HN 1.049 nan 8.150 nan 0.000 0.443 116 A N -0.528 122.242 122.820 -0.083 0.000 1.877 116 A HA -0.015 4.308 4.320 0.004 0.000 0.216 116 A C 2.228 179.862 177.584 0.083 0.000 1.186 116 A CA 1.808 53.794 52.037 -0.084 0.000 0.620 116 A CB -0.999 17.819 19.000 -0.302 0.000 0.822 116 A HN 0.398 nan 8.150 nan 0.000 0.443 117 V N -0.074 119.833 119.914 -0.011 0.000 2.332 117 V HA -0.271 3.851 4.120 0.004 0.000 0.248 117 V C 3.038 179.138 176.094 0.011 0.000 1.055 117 V CA 1.979 64.270 62.300 -0.016 0.000 1.038 117 V CB -1.216 30.555 31.823 -0.087 0.000 0.651 117 V HN 0.620 nan 8.190 nan 0.000 0.450 118 A N -0.819 122.006 122.820 0.008 0.000 1.972 118 A HA -0.173 4.150 4.320 0.004 0.000 0.219 118 A C 2.323 179.931 177.584 0.039 0.000 1.169 118 A CA 2.024 54.069 52.037 0.012 0.000 0.635 118 A CB -0.469 18.534 19.000 0.004 0.000 0.810 118 A HN 0.503 nan 8.150 nan 0.000 0.446 119 S N -1.710 114.048 115.700 0.097 0.000 2.603 119 S HA 0.356 4.829 4.470 0.004 0.000 0.220 119 S C 1.282 175.925 174.600 0.070 0.000 0.967 119 S CA 0.801 59.080 58.200 0.131 0.000 0.920 119 S CB 0.056 63.416 63.200 0.266 0.000 0.773 119 S HN 1.585 nan 8.310 nan 0.000 0.529 120 G N 0.822 109.647 108.800 0.041 0.000 2.134 120 G HA2 -0.218 3.745 3.960 0.004 0.000 0.209 120 G HA3 -0.218 3.745 3.960 0.004 0.000 0.209 120 G C -0.093 174.701 174.900 -0.177 0.000 0.993 120 G CA -0.598 44.454 45.100 -0.081 0.000 0.669 120 G HN 0.396 nan 8.290 nan 0.000 0.519 121 F N 0.846 120.730 119.950 -0.111 0.000 2.375 121 F HA 0.705 5.234 4.527 0.004 0.000 0.333 121 F C 1.171 176.789 175.800 -0.302 0.000 1.104 121 F CA -0.764 57.135 58.000 -0.169 0.000 1.149 121 F CB 0.849 39.775 39.000 -0.123 0.000 1.190 121 F HN -0.088 nan 8.300 nan 0.000 0.533 122 M N 2.914 122.294 119.600 -0.366 0.000 2.185 122 M HA 0.289 4.772 4.480 0.004 0.000 0.357 122 M C -0.744 175.285 176.300 -0.451 0.000 1.260 122 M CA -0.325 54.542 55.300 -0.720 0.000 1.124 122 M CB 0.919 32.382 32.600 -1.896 0.000 1.600 122 M HN 0.168 nan 8.290 nan 0.000 0.467 123 V N 5.359 125.095 119.914 -0.296 0.000 2.448 123 V HA 0.454 4.577 4.120 0.004 0.000 0.295 123 V C 0.042 176.102 176.094 -0.056 0.000 1.025 123 V CA -0.653 61.569 62.300 -0.130 0.000 0.859 123 V CB 2.011 33.757 31.823 -0.129 0.000 0.988 123 V HN 0.679 nan 8.190 nan 0.000 0.431 124 I N 4.576 125.180 120.570 0.057 0.000 2.281 124 I HA 0.491 4.664 4.170 0.004 0.000 0.293 124 I C 0.657 176.807 176.117 0.056 0.000 1.085 124 I CA -0.051 61.311 61.300 0.104 0.000 1.257 124 I CB 1.043 39.156 38.000 0.188 0.000 1.430 124 I HN 0.697 nan 8.210 nan 0.000 0.489 125 A N 6.487 129.324 122.820 0.029 0.000 2.260 125 A HA 0.515 4.837 4.320 0.004 0.000 0.308 125 A C -0.321 177.285 177.584 0.037 0.000 1.254 125 A CA -0.371 51.672 52.037 0.009 0.000 0.874 125 A CB 0.312 19.291 19.000 -0.035 0.000 1.153 125 A HN 0.761 nan 8.150 nan 0.000 0.527 126 C N 3.271 122.595 119.300 0.041 0.000 2.365 126 C HA 0.755 5.217 4.460 0.004 0.000 0.351 126 C C 0.443 175.444 174.990 0.018 0.000 1.240 126 C CA -0.417 58.622 59.018 0.035 0.000 2.062 126 C CB -0.531 27.234 27.740 0.041 0.000 2.387 126 C HN 0.777 nan 8.230 nan 0.000 0.537 127 I N 0.387 120.971 120.570 0.022 0.000 3.074 127 I HA 1.033 5.205 4.170 0.004 0.000 0.310 127 I C -0.171 175.965 176.117 0.033 0.000 1.153 127 I CA -0.497 60.830 61.300 0.045 0.000 0.993 127 I CB 2.291 40.332 38.000 0.069 0.000 1.237 127 I HN 0.843 nan 8.210 nan 0.000 0.443 128 G N 2.078 110.920 108.800 0.070 0.000 2.358 128 G HA2 0.323 4.286 3.960 0.004 0.000 0.303 128 G HA3 0.323 4.286 3.960 0.004 0.000 0.303 128 G C -1.936 173.010 174.900 0.077 0.000 1.537 128 G CA -0.629 44.488 45.100 0.028 0.000 0.928 128 G HN 1.019 nan 8.290 nan 0.000 0.656 129 E N -0.125 120.155 120.200 0.132 0.000 2.227 129 E HA 0.695 5.047 4.350 0.004 0.000 0.268 129 E C 0.498 177.207 176.600 0.182 0.000 0.990 129 E CA -0.102 56.396 56.400 0.163 0.000 0.856 129 E CB 1.399 31.238 29.700 0.231 0.000 1.159 129 E HN 0.891 nan 8.360 nan 0.000 0.401 130 T N -0.597 114.041 114.554 0.139 0.000 2.816 130 T HA 0.128 4.481 4.350 0.004 0.000 0.282 130 T C 1.366 176.188 174.700 0.203 0.000 0.993 130 T CA -0.488 61.684 62.100 0.121 0.000 0.994 130 T CB 0.690 69.543 68.868 -0.025 0.000 1.025 130 T HN 0.448 nan 8.240 nan 0.000 0.529 131 L N 1.036 122.317 121.223 0.097 0.000 2.013 131 L HA -0.133 4.210 4.340 0.004 0.000 0.212 131 L C 2.759 179.516 176.870 -0.187 0.000 1.073 131 L CA 1.996 56.710 54.840 -0.211 0.000 0.753 131 L CB -1.106 40.849 42.059 -0.172 0.000 0.890 131 L HN 0.822 nan 8.230 nan 0.000 0.432 132 Q N -0.492 119.249 119.800 -0.099 0.000 2.119 132 Q HA -0.187 4.155 4.340 0.004 0.000 0.201 132 Q C 2.154 178.127 176.000 -0.045 0.000 0.972 132 Q CA 1.942 57.699 55.803 -0.078 0.000 0.847 132 Q CB -0.225 28.481 28.738 -0.054 0.000 0.903 132 Q HN 0.607 nan 8.270 nan 0.000 0.433 133 E N 0.050 120.247 120.200 -0.005 0.000 2.110 133 E HA -0.212 4.140 4.350 0.004 0.000 0.193 133 E C 1.959 178.581 176.600 0.036 0.000 0.988 133 E CA 0.931 57.348 56.400 0.028 0.000 0.804 133 E CB -0.014 29.723 29.700 0.062 0.000 0.745 133 E HN 0.088 nan 8.360 nan 0.000 0.458 134 R N 1.702 122.226 120.500 0.040 0.000 2.070 134 R HA -0.144 4.198 4.340 0.004 0.000 0.233 134 R C 1.662 177.935 176.300 -0.046 0.000 1.137 134 R CA 1.836 57.959 56.100 0.038 0.000 0.945 134 R CB -0.239 30.072 30.300 0.017 0.000 0.845 134 R HN 0.128 nan 8.270 nan 0.000 0.430 135 E N -0.193 119.934 120.200 -0.121 0.000 2.274 135 E HA -0.059 4.293 4.350 0.004 0.000 0.194 135 E C 1.129 177.690 176.600 -0.064 0.000 0.996 135 E CA 1.181 57.510 56.400 -0.118 0.000 0.840 135 E CB 0.115 29.719 29.700 -0.161 0.000 0.772 135 E HN 0.532 nan 8.360 nan 0.000 0.491 136 S N -0.868 114.806 115.700 -0.043 0.000 2.605 136 S HA 0.232 4.704 4.470 0.004 0.000 0.217 136 S C 1.411 176.006 174.600 -0.008 0.000 0.958 136 S CA 0.169 58.354 58.200 -0.024 0.000 0.919 136 S CB 0.595 63.783 63.200 -0.019 0.000 0.780 136 S HN 0.303 nan 8.310 nan 0.000 0.507 137 G N 1.864 110.664 108.800 -0.001 0.000 2.136 137 G HA2 -0.264 3.698 3.960 0.004 0.000 0.242 137 G HA3 -0.264 3.698 3.960 0.004 0.000 0.242 137 G C 0.619 175.533 174.900 0.024 0.000 0.989 137 G CA 0.160 45.268 45.100 0.013 0.000 0.682 137 G HN 0.547 nan 8.290 nan 0.000 0.522 138 R N -0.248 120.269 120.500 0.029 0.000 2.427 138 R HA 0.194 4.536 4.340 0.004 0.000 0.262 138 R C 2.171 178.503 176.300 0.052 0.000 0.943 138 R CA 0.594 56.714 56.100 0.034 0.000 1.081 138 R CB -0.032 30.285 30.300 0.028 0.000 1.166 138 R HN 0.339 nan 8.270 nan 0.000 0.534 139 T N 1.254 115.853 114.554 0.073 0.000 2.665 139 T HA -0.227 4.126 4.350 0.004 0.000 0.268 139 T C 2.035 176.772 174.700 0.062 0.000 1.035 139 T CA 1.832 63.995 62.100 0.105 0.000 1.151 139 T CB -0.105 68.851 68.868 0.146 0.000 0.862 139 T HN 0.386 nan 8.240 nan 0.000 0.438 140 A N 0.734 123.575 122.820 0.035 0.000 1.877 140 A HA -0.052 4.270 4.320 0.004 0.000 0.216 140 A C 2.598 180.179 177.584 -0.006 0.000 1.186 140 A CA 1.699 53.739 52.037 0.006 0.000 0.620 140 A CB -1.210 17.798 19.000 0.014 0.000 0.822 140 A HN 0.350 nan 8.150 nan 0.000 0.443 141 V N -0.385 119.535 119.914 0.010 0.000 2.343 141 V HA -0.185 3.938 4.120 0.004 0.000 0.247 141 V C 2.394 178.483 176.094 -0.008 0.000 1.051 141 V CA 2.467 64.769 62.300 0.003 0.000 1.036 141 V CB -0.383 31.450 31.823 0.016 0.000 0.654 141 V HN 0.312 nan 8.190 nan 0.000 0.451 142 V N -0.352 119.569 119.914 0.012 0.000 2.307 142 V HA -0.170 3.952 4.120 0.004 0.000 0.245 142 V C 2.491 178.583 176.094 -0.005 0.000 1.045 142 V CA 2.134 64.444 62.300 0.017 0.000 1.024 142 V CB -0.238 31.614 31.823 0.048 0.000 0.651 142 V HN 0.449 nan 8.190 nan 0.000 0.449 143 V N -0.262 119.654 119.914 0.002 0.000 2.453 143 V HA -0.179 3.943 4.120 0.004 0.000 0.247 143 V C 2.224 178.233 176.094 -0.143 0.000 1.048 143 V CA 1.625 63.915 62.300 -0.016 0.000 1.049 143 V CB -0.437 31.408 31.823 0.036 0.000 0.672 143 V HN 0.436 nan 8.190 nan 0.000 0.457 144 L N -0.411 120.691 121.223 -0.201 0.000 2.141 144 L HA -0.122 4.221 4.340 0.004 0.000 0.209 144 L C 2.564 179.185 176.870 -0.414 0.000 1.094 144 L CA 1.526 56.104 54.840 -0.438 0.000 0.763 144 L CB -0.961 40.864 42.059 -0.391 0.000 0.908 144 L HN 0.343 nan 8.230 nan 0.000 0.437 145 T N -0.760 113.679 114.554 -0.192 0.000 2.788 145 T HA -0.210 4.143 4.350 0.004 0.000 0.268 145 T C 1.903 176.531 174.700 -0.119 0.000 1.044 145 T CA 1.239 63.268 62.100 -0.119 0.000 1.139 145 T CB -0.119 68.723 68.868 -0.043 0.000 0.867 145 T HN 0.391 nan 8.240 nan 0.000 0.454 146 Q N 0.205 119.939 119.800 -0.109 0.000 2.050 146 Q HA 0.018 4.361 4.340 0.004 0.000 0.202 146 Q C 2.353 178.283 176.000 -0.116 0.000 0.980 146 Q CA 1.262 57.020 55.803 -0.076 0.000 0.840 146 Q CB -0.280 28.437 28.738 -0.034 0.000 0.898 146 Q HN 0.467 nan 8.270 nan 0.000 0.424 147 I N 0.249 120.684 120.570 -0.225 0.000 2.439 147 I HA -0.205 3.968 4.170 0.004 0.000 0.251 147 I C 2.057 178.013 176.117 -0.268 0.000 1.139 147 I CA 0.650 61.807 61.300 -0.238 0.000 1.438 147 I CB -0.073 37.740 38.000 -0.312 0.000 1.085 147 I HN 0.162 nan 8.210 nan 0.000 0.427 148 A N 0.722 123.286 122.820 -0.427 0.000 1.933 148 A HA -0.192 4.130 4.320 0.004 0.000 0.218 148 A C 2.459 180.098 177.584 0.092 0.000 1.175 148 A CA 1.743 53.737 52.037 -0.071 0.000 0.628 148 A CB -0.883 18.136 19.000 0.031 0.000 0.814 148 A HN 0.534 nan 8.150 nan 0.000 0.444 149 A N -0.115 122.714 122.820 0.014 0.000 1.898 149 A HA -0.060 4.263 4.320 0.004 0.000 0.216 149 A C 2.106 179.713 177.584 0.038 0.000 1.181 149 A CA 1.465 53.523 52.037 0.034 0.000 0.620 149 A CB -0.584 18.420 19.000 0.007 0.000 0.819 149 A HN 0.494 nan 8.150 nan 0.000 0.442 150 I N -0.152 120.429 120.570 0.018 0.000 2.179 150 I HA -0.299 3.873 4.170 0.004 0.000 0.242 150 I C 2.955 179.092 176.117 0.033 0.000 1.088 150 I CA 1.173 62.466 61.300 -0.011 0.000 1.357 150 I CB -0.309 37.663 38.000 -0.047 0.000 1.051 150 I HN 0.349 nan 8.210 nan 0.000 0.409 151 A N 0.427 123.376 122.820 0.215 0.000 1.972 151 A HA -0.262 4.061 4.320 0.004 0.000 0.219 151 A C 2.353 180.093 177.584 0.259 0.000 1.169 151 A CA 1.769 54.055 52.037 0.415 0.000 0.635 151 A CB -0.563 18.898 19.000 0.768 0.000 0.810 151 A HN 0.377 nan 8.150 nan 0.000 0.446 152 K N -0.462 120.053 120.400 0.191 0.000 2.211 152 K HA -0.146 4.176 4.320 0.004 0.000 0.204 152 K C 0.844 177.491 176.600 0.078 0.000 1.047 152 K CA 1.319 57.684 56.287 0.131 0.000 0.935 152 K CB 0.028 32.589 32.500 0.102 0.000 0.728 152 K HN 0.208 nan 8.250 nan 0.000 0.452 153 K N 0.369 120.794 120.400 0.042 0.000 2.372 153 K HA 0.190 4.512 4.320 0.004 0.000 0.200 153 K C -0.004 176.578 176.600 -0.030 0.000 1.022 153 K CA 0.109 56.397 56.287 0.000 0.000 1.125 153 K CB 0.486 32.972 32.500 -0.023 0.000 0.855 153 K HN 0.154 nan 8.250 nan 0.000 0.524 154 L N 1.479 122.688 121.223 -0.024 0.000 2.334 154 L HA 0.340 4.683 4.340 0.004 0.000 0.276 154 L C 0.304 177.207 176.870 0.055 0.000 1.014 154 L CA -0.959 53.832 54.840 -0.080 0.000 0.815 154 L CB 1.379 43.226 42.059 -0.354 0.000 1.268 154 L HN -0.250 nan 8.230 nan 0.000 0.428 155 K N 1.390 121.817 120.400 0.044 0.000 2.090 155 K HA 0.202 4.525 4.320 0.004 0.000 0.249 155 K C 0.601 177.320 176.600 0.200 0.000 0.995 155 K CA -0.526 55.823 56.287 0.103 0.000 0.914 155 K CB 1.376 33.910 32.500 0.057 0.000 1.057 155 K HN 0.428 nan 8.250 nan 0.000 0.462 156 K N 1.146 121.665 120.400 0.197 0.000 2.044 156 K HA -0.203 4.119 4.320 0.004 0.000 0.210 156 K C 1.607 178.359 176.600 0.254 0.000 1.049 156 K CA 1.923 58.356 56.287 0.243 0.000 0.927 156 K CB -0.119 32.444 32.500 0.105 0.000 0.713 156 K HN 0.614 nan 8.250 nan 0.000 0.443 157 A N 0.964 123.869 122.820 0.143 0.000 2.121 157 A HA -0.123 4.200 4.320 0.004 0.000 0.218 157 A C 1.310 178.953 177.584 0.098 0.000 1.154 157 A CA 1.593 53.693 52.037 0.105 0.000 0.679 157 A CB -0.227 18.807 19.000 0.057 0.000 0.795 157 A HN 0.371 nan 8.150 nan 0.000 0.458 158 D N -1.288 119.158 120.400 0.078 0.000 2.312 158 D HA -0.104 4.539 4.640 0.004 0.000 0.211 158 D C 1.254 177.517 176.300 -0.061 0.000 0.964 158 D CA 0.543 54.524 54.000 -0.032 0.000 0.877 158 D CB -0.306 40.418 40.800 -0.127 0.000 0.924 158 D HN 0.733 nan 8.370 nan 0.000 0.515 159 W N 1.841 123.142 121.300 0.002 0.000 2.392 159 W HA -0.020 4.642 4.660 0.004 0.000 0.279 159 W C 2.417 178.932 176.519 -0.006 0.000 1.225 159 W CA 0.862 58.210 57.345 0.006 0.000 1.233 159 W CB -0.346 29.125 29.460 0.019 0.000 1.122 159 W HN -0.069 nan 8.180 nan 0.000 0.561 160 A N 0.061 122.984 122.820 0.172 0.000 2.131 160 A HA -0.151 4.172 4.320 0.004 0.000 0.220 160 A C 1.812 179.404 177.584 0.013 0.000 1.158 160 A CA 1.281 53.371 52.037 0.088 0.000 0.665 160 A CB -0.304 18.732 19.000 0.060 0.000 0.795 160 A HN 0.048 nan 8.150 nan 0.000 0.460 161 K N -0.607 119.771 120.400 -0.038 0.000 2.372 161 K HA 0.320 4.643 4.320 0.004 0.000 0.200 161 K C -0.408 176.091 176.600 -0.168 0.000 1.022 161 K CA 0.141 56.349 56.287 -0.130 0.000 1.125 161 K CB 0.508 32.929 32.500 -0.131 0.000 0.855 161 K HN 0.276 nan 8.250 nan 0.000 0.524 162 V N 1.161 121.014 119.914 -0.102 0.000 2.715 162 V HA 0.431 4.553 4.120 0.004 0.000 0.310 162 V C -0.297 175.805 176.094 0.014 0.000 1.054 162 V CA -0.980 61.255 62.300 -0.109 0.000 0.928 162 V CB 2.519 34.195 31.823 -0.246 0.000 1.007 162 V HN -0.239 nan 8.190 nan 0.000 0.437 163 V N 4.688 124.619 119.914 0.027 0.000 2.656 163 V HA 0.512 4.635 4.120 0.004 0.000 0.307 163 V C -0.580 175.577 176.094 0.105 0.000 1.051 163 V CA -0.584 61.781 62.300 0.108 0.000 0.893 163 V CB 2.086 34.001 31.823 0.154 0.000 0.999 163 V HN 0.580 nan 8.190 nan 0.000 0.426 164 I N 3.501 124.149 120.570 0.129 0.000 2.353 164 I HA 0.611 4.784 4.170 0.004 0.000 0.293 164 I C 0.480 176.653 176.117 0.095 0.000 0.992 164 I CA -0.222 61.142 61.300 0.107 0.000 1.268 164 I CB 1.600 39.671 38.000 0.119 0.000 1.387 164 I HN 0.736 nan 8.210 nan 0.000 0.478 165 A N 7.064 129.936 122.820 0.087 0.000 2.267 165 A HA 0.371 4.694 4.320 0.004 0.000 0.315 165 A C -1.025 176.597 177.584 0.062 0.000 1.297 165 A CA -0.486 51.600 52.037 0.081 0.000 0.865 165 A CB 0.309 19.357 19.000 0.081 0.000 1.165 165 A HN 0.574 nan 8.150 nan 0.000 0.513 166 Y N 2.435 122.707 120.300 -0.046 0.000 2.452 166 Y HA 0.454 5.006 4.550 0.004 0.000 0.348 166 Y C -0.173 175.697 175.900 -0.049 0.000 0.985 166 Y CA -0.232 57.840 58.100 -0.047 0.000 1.214 166 Y CB 0.591 38.983 38.460 -0.114 0.000 1.136 166 Y HN 0.671 nan 8.280 nan 0.000 0.523 167 E N 8.602 128.308 120.200 -0.823 0.000 2.283 167 E HA 0.264 4.616 4.350 0.004 0.000 0.258 167 E C -2.811 173.312 176.600 -0.794 0.000 0.893 167 E CA -2.372 53.561 56.400 -0.778 0.000 0.798 167 E CB 1.538 30.957 29.700 -0.468 0.000 1.242 167 E HN 0.476 nan 8.360 nan 0.000 0.414 168 P HA -0.066 nan 4.420 nan 0.000 0.264 168 P C 0.932 177.863 177.300 -0.616 0.000 1.193 168 P CA 0.012 62.673 63.100 -0.732 0.000 0.763 168 P CB 0.837 31.825 31.700 -1.186 0.000 0.810 169 V N 4.084 123.807 119.914 -0.318 0.000 2.407 169 V HA -0.185 3.938 4.120 0.004 0.000 0.248 169 V C 1.799 177.807 176.094 -0.143 0.000 1.055 169 V CA 1.652 63.848 62.300 -0.173 0.000 1.049 169 V CB -1.225 30.521 31.823 -0.128 0.000 0.662 169 V HN 0.751 nan 8.190 nan 0.000 0.455 170 W N 0.303 121.542 121.300 -0.102 0.000 2.825 170 W HA 0.279 4.942 4.660 0.005 0.000 0.243 170 W C 1.672 178.175 176.519 -0.027 0.000 1.293 170 W CA 0.660 57.959 57.345 -0.077 0.000 1.403 170 W CB -0.613 28.808 29.460 -0.064 0.000 1.134 170 W HN 0.296 nan 8.180 nan 0.000 0.666 171 A N 0.923 123.467 122.820 -0.460 0.000 2.267 171 A HA 0.257 4.580 4.320 0.004 0.000 0.213 171 A C 0.773 178.255 177.584 -0.170 0.000 1.192 171 A CA -0.180 51.645 52.037 -0.353 0.000 0.851 171 A CB -0.410 18.216 19.000 -0.623 0.000 0.881 171 A HN 0.184 nan 8.150 nan 0.000 0.494 172 I N 0.630 121.116 120.570 -0.140 0.000 2.363 172 I HA 0.363 4.535 4.170 0.004 0.000 0.292 172 I C 1.444 177.574 176.117 0.022 0.000 1.075 172 I CA 0.712 61.978 61.300 -0.057 0.000 1.333 172 I CB 0.575 38.551 38.000 -0.040 0.000 1.415 172 I HN 0.391 nan 8.210 nan 0.000 0.502 173 G N 4.102 112.920 108.800 0.031 0.000 2.155 173 G HA2 -0.331 3.631 3.960 0.004 0.000 0.257 173 G HA3 -0.331 3.631 3.960 0.004 0.000 0.257 173 G C 0.744 175.674 174.900 0.050 0.000 0.983 173 G CA 0.774 45.903 45.100 0.049 0.000 0.676 173 G HN 0.710 nan 8.290 nan 0.000 0.528 174 T N -3.191 111.394 114.554 0.052 0.000 3.023 174 T HA 0.468 4.821 4.350 0.004 0.000 0.253 174 T C 2.291 177.034 174.700 0.072 0.000 1.038 174 T CA 1.460 63.602 62.100 0.069 0.000 0.962 174 T CB 0.629 69.556 68.868 0.099 0.000 1.018 174 T HN 2.089 nan 8.240 nan 0.000 0.521 175 G N 1.858 110.695 108.800 0.063 0.000 2.184 175 G HA2 -0.255 3.708 3.960 0.004 0.000 0.264 175 G HA3 -0.255 3.708 3.960 0.004 0.000 0.264 175 G C -0.060 174.893 174.900 0.089 0.000 0.975 175 G CA 0.127 45.266 45.100 0.065 0.000 0.642 175 G HN 0.628 nan 8.290 nan 0.000 0.536 176 K N 0.467 120.938 120.400 0.119 0.000 2.281 176 K HA 0.582 4.904 4.320 0.004 0.000 0.272 176 K C -0.424 176.253 176.600 0.129 0.000 1.048 176 K CA -0.531 55.870 56.287 0.189 0.000 0.898 176 K CB 2.609 35.319 32.500 0.349 0.000 1.128 176 K HN 0.106 nan 8.250 nan 0.000 0.460 177 V N 5.218 125.209 119.914 0.128 0.000 2.630 177 V HA 0.336 4.458 4.120 0.004 0.000 0.305 177 V C -0.092 176.069 176.094 0.112 0.000 1.046 177 V CA -0.978 61.392 62.300 0.116 0.000 0.934 177 V CB 1.276 33.159 31.823 0.100 0.000 1.003 177 V HN 0.656 nan 8.190 nan 0.000 0.451 178 L N 4.932 126.195 121.223 0.066 0.000 2.483 178 L HA 0.212 4.555 4.340 0.004 0.000 0.276 178 L C 1.040 177.885 176.870 -0.042 0.000 1.213 178 L CA 0.195 55.052 54.840 0.030 0.000 0.843 178 L CB 0.958 42.971 42.059 -0.076 0.000 1.107 178 L HN 0.899 nan 8.230 nan 0.000 0.487 179 T N -0.462 114.102 114.554 0.017 0.000 2.856 179 T HA 0.117 4.470 4.350 0.004 0.000 0.306 179 T C -1.782 172.876 174.700 -0.070 0.000 1.062 179 T CA -1.436 60.656 62.100 -0.014 0.000 1.083 179 T CB 0.947 69.825 68.868 0.016 0.000 0.984 179 T HN 0.382 nan 8.240 nan 0.000 0.542 180 P HA -0.145 nan 4.420 nan 0.000 0.216 180 P C 1.754 179.008 177.300 -0.078 0.000 1.153 180 P CA 1.060 64.108 63.100 -0.087 0.000 0.858 180 P CB 0.046 31.715 31.700 -0.052 0.000 0.789 181 Q N -0.036 119.740 119.800 -0.041 0.000 2.079 181 Q HA -0.191 4.151 4.340 0.004 0.000 0.200 181 Q C 2.230 178.221 176.000 -0.015 0.000 0.974 181 Q CA 1.811 57.598 55.803 -0.026 0.000 0.840 181 Q CB -0.865 27.867 28.738 -0.009 0.000 0.898 181 Q HN 0.289 nan 8.270 nan 0.000 0.430 182 Q N -0.816 118.986 119.800 0.004 0.000 2.079 182 Q HA -0.080 4.262 4.340 0.004 0.000 0.200 182 Q C 2.028 178.050 176.000 0.037 0.000 0.974 182 Q CA 1.294 57.127 55.803 0.049 0.000 0.840 182 Q CB -0.248 28.554 28.738 0.106 0.000 0.898 182 Q HN 0.493 nan 8.270 nan 0.000 0.430 183 A N 0.884 123.672 122.820 -0.054 0.000 1.877 183 A HA -0.284 4.038 4.320 0.004 0.000 0.216 183 A C 2.062 179.579 177.584 -0.112 0.000 1.186 183 A CA 1.772 53.742 52.037 -0.112 0.000 0.620 183 A CB -0.605 18.151 19.000 -0.406 0.000 0.822 183 A HN 0.285 nan 8.150 nan 0.000 0.443 184 Q N 0.205 119.929 119.800 -0.126 0.000 2.084 184 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 184 Q C 1.770 177.761 176.000 -0.015 0.000 0.978 184 Q CA 2.368 58.117 55.803 -0.091 0.000 0.844 184 Q CB -0.429 28.261 28.738 -0.080 0.000 0.898 184 Q HN 0.757 nan 8.270 nan 0.000 0.426 185 E N -0.502 119.696 120.200 -0.004 0.000 2.077 185 E HA -0.155 4.198 4.350 0.004 0.000 0.193 185 E C 1.885 178.483 176.600 -0.003 0.000 0.989 185 E CA 0.956 57.359 56.400 0.006 0.000 0.800 185 E CB -0.238 29.471 29.700 0.015 0.000 0.746 185 E HN 0.508 nan 8.360 nan 0.000 0.452 186 A N 1.011 123.823 122.820 -0.014 0.000 1.902 186 A HA -0.202 4.120 4.320 0.004 0.000 0.217 186 A C 1.819 179.317 177.584 -0.142 0.000 1.181 186 A CA 1.359 53.292 52.037 -0.173 0.000 0.623 186 A CB -0.750 17.993 19.000 -0.428 0.000 0.818 186 A HN 0.316 nan 8.150 nan 0.000 0.443 187 H N -0.918 118.053 119.070 -0.165 0.000 2.389 187 H HA -0.011 4.547 4.556 0.004 0.000 0.299 187 H C 2.531 177.826 175.328 -0.056 0.000 1.081 187 H CA 0.874 56.869 56.048 -0.088 0.000 1.345 187 H CB 0.021 29.770 29.762 -0.021 0.000 1.393 187 H HN 0.570 nan 8.280 nan 0.000 0.520 188 A N 1.274 124.139 122.820 0.075 0.000 1.930 188 A HA -0.133 4.190 4.320 0.004 0.000 0.217 188 A C 2.412 180.010 177.584 0.023 0.000 1.175 188 A CA 0.980 53.037 52.037 0.034 0.000 0.627 188 A CB -0.651 18.359 19.000 0.016 0.000 0.815 188 A HN 0.299 nan 8.150 nan 0.000 0.443 189 L N 0.005 121.231 121.223 0.005 0.000 1.989 189 L HA -0.159 4.183 4.340 0.004 0.000 0.211 189 L C 2.281 179.175 176.870 0.039 0.000 1.071 189 L CA 2.020 56.867 54.840 0.012 0.000 0.749 189 L CB -0.355 41.689 42.059 -0.025 0.000 0.890 189 L HN 0.433 nan 8.230 nan 0.000 0.431 190 I N -0.790 119.769 120.570 -0.017 0.000 2.179 190 I HA -0.308 3.865 4.170 0.004 0.000 0.242 190 I C 2.708 178.884 176.117 0.098 0.000 1.088 190 I CA 1.482 62.791 61.300 0.015 0.000 1.357 190 I CB -0.347 37.602 38.000 -0.085 0.000 1.051 190 I HN 0.272 nan 8.210 nan 0.000 0.409 191 R N 1.349 121.879 120.500 0.051 0.000 2.091 191 R HA -0.193 4.149 4.340 0.004 0.000 0.238 191 R C 2.517 178.841 176.300 0.041 0.000 1.136 191 R CA 2.095 58.219 56.100 0.041 0.000 0.959 191 R CB -0.480 29.835 30.300 0.025 0.000 0.856 191 R HN 0.504 nan 8.270 nan 0.000 0.437 192 S N -1.126 114.606 115.700 0.053 0.000 2.382 192 S HA -0.195 4.277 4.470 0.004 0.000 0.228 192 S C 1.980 176.608 174.600 0.048 0.000 1.027 192 S CA 0.954 59.174 58.200 0.034 0.000 0.991 192 S CB -0.845 62.378 63.200 0.038 0.000 0.823 192 S HN 0.633 nan 8.310 nan 0.000 0.469 193 W N 2.163 123.431 121.300 -0.053 0.000 2.355 193 W HA -0.072 4.591 4.660 0.004 0.000 0.309 193 W C 2.103 178.573 176.519 -0.081 0.000 1.206 193 W CA 1.555 58.870 57.345 -0.049 0.000 1.284 193 W CB -0.492 28.950 29.460 -0.029 0.000 1.145 193 W HN 0.122 nan 8.180 nan 0.000 0.502 194 V N 0.135 120.156 119.914 0.179 0.000 2.287 194 V HA -0.354 3.768 4.120 0.004 0.000 0.248 194 V C 2.453 178.364 176.094 -0.305 0.000 1.053 194 V CA 2.237 64.469 62.300 -0.113 0.000 1.027 194 V CB -1.494 30.286 31.823 -0.072 0.000 0.646 194 V HN 0.349 nan 8.190 nan 0.000 0.447 195 S N -0.747 114.838 115.700 -0.193 0.000 2.368 195 S HA -0.217 4.256 4.470 0.004 0.000 0.225 195 S C 2.327 176.787 174.600 -0.232 0.000 1.030 195 S CA 2.089 60.176 58.200 -0.188 0.000 0.999 195 S CB -0.357 62.775 63.200 -0.114 0.000 0.844 195 S HN 0.625 nan 8.310 nan 0.000 0.459 196 S N 0.273 115.815 115.700 -0.262 0.000 2.368 196 S HA -0.000 4.472 4.470 0.004 0.000 0.224 196 S C 1.868 176.242 174.600 -0.376 0.000 1.029 196 S CA 0.918 58.951 58.200 -0.280 0.000 0.988 196 S CB -0.274 62.771 63.200 -0.257 0.000 0.838 196 S HN 0.386 nan 8.310 nan 0.000 0.462 197 K N 0.549 120.580 120.400 -0.616 0.000 2.211 197 K HA 0.252 4.575 4.320 0.004 0.000 0.201 197 K C 1.681 178.008 176.600 -0.456 0.000 1.052 197 K CA 0.547 56.442 56.287 -0.653 0.000 0.973 197 K CB -0.129 31.612 32.500 -1.265 0.000 0.766 197 K HN 0.427 nan 8.250 nan 0.000 0.466 198 I N -1.233 119.060 120.570 -0.463 0.000 3.718 198 I HA 0.210 4.383 4.170 0.004 0.000 0.297 198 I C 0.804 176.741 176.117 -0.300 0.000 1.220 198 I CA 0.403 61.473 61.300 -0.383 0.000 1.381 198 I CB -0.209 37.432 38.000 -0.599 0.000 1.238 198 I HN 0.090 nan 8.210 nan 0.000 0.448 199 G N 0.458 109.087 108.800 -0.284 0.000 2.326 199 G HA2 0.242 4.205 3.960 0.004 0.000 0.478 199 G HA3 0.242 4.205 3.960 0.004 0.000 0.478 199 G C 0.392 175.184 174.900 -0.181 0.000 1.551 199 G CA -0.223 44.758 45.100 -0.198 0.000 0.946 199 G HN 0.186 nan 8.290 nan 0.000 0.671 200 A N 0.712 123.454 122.820 -0.130 0.000 1.972 200 A HA 0.055 4.377 4.320 0.004 0.000 0.219 200 A C 2.184 179.714 177.584 -0.090 0.000 1.169 200 A CA 2.622 54.597 52.037 -0.102 0.000 0.635 200 A CB -0.520 18.435 19.000 -0.075 0.000 0.810 200 A HN 1.219 nan 8.150 nan 0.000 0.446 201 D N 0.306 120.655 120.400 -0.085 0.000 2.084 201 D HA -0.149 4.494 4.640 0.004 0.000 0.194 201 D C 1.749 178.005 176.300 -0.073 0.000 0.990 201 D CA 1.764 55.727 54.000 -0.063 0.000 0.826 201 D CB -1.242 39.529 40.800 -0.048 0.000 0.971 201 D HN 0.208 nan 8.370 nan 0.000 0.453 202 V N 1.365 121.205 119.914 -0.123 0.000 2.332 202 V HA -0.221 3.901 4.120 0.004 0.000 0.248 202 V C 2.847 178.847 176.094 -0.156 0.000 1.055 202 V CA 2.072 64.274 62.300 -0.163 0.000 1.038 202 V CB -1.096 30.503 31.823 -0.373 0.000 0.651 202 V HN 0.436 nan 8.190 nan 0.000 0.450 203 A N 0.338 123.054 122.820 -0.174 0.000 1.972 203 A HA -0.099 4.223 4.320 0.004 0.000 0.219 203 A C 2.356 179.908 177.584 -0.053 0.000 1.169 203 A CA 1.931 53.896 52.037 -0.120 0.000 0.635 203 A CB -1.014 17.918 19.000 -0.113 0.000 0.810 203 A HN 0.556 nan 8.150 nan 0.000 0.446 204 G N -1.027 107.745 108.800 -0.045 0.000 2.464 204 G HA2 -0.033 3.929 3.960 0.004 0.000 0.217 204 G HA3 -0.033 3.929 3.960 0.004 0.000 0.217 204 G C 1.250 176.152 174.900 0.004 0.000 1.138 204 G CA 0.681 45.770 45.100 -0.018 0.000 0.793 204 G HN 0.455 nan 8.290 nan 0.000 0.539 205 E N -0.380 119.825 120.200 0.009 0.000 2.442 205 E HA 0.097 4.450 4.350 0.004 0.000 0.195 205 E C 0.650 177.289 176.600 0.066 0.000 1.030 205 E CA -0.399 56.024 56.400 0.039 0.000 0.869 205 E CB 0.078 29.805 29.700 0.045 0.000 0.857 205 E HN 0.341 nan 8.360 nan 0.000 0.505 206 L N 2.034 123.295 121.223 0.063 0.000 2.410 206 L HA 0.115 4.458 4.340 0.004 0.000 0.273 206 L C -0.195 176.738 176.870 0.104 0.000 1.152 206 L CA -0.076 54.831 54.840 0.112 0.000 0.855 206 L CB 0.460 42.583 42.059 0.106 0.000 1.129 206 L HN -0.293 nan 8.230 nan 0.000 0.463 207 R N 5.587 126.163 120.500 0.126 0.000 2.234 207 R HA 0.493 4.836 4.340 0.004 0.000 0.324 207 R C -0.820 175.552 176.300 0.121 0.000 1.054 207 R CA 0.105 56.278 56.100 0.120 0.000 0.912 207 R CB 0.395 30.776 30.300 0.134 0.000 1.030 207 R HN 0.606 nan 8.270 nan 0.000 0.455 208 I N 5.309 125.945 120.570 0.110 0.000 2.359 208 I HA 0.256 4.429 4.170 0.004 0.000 0.284 208 I C -0.336 175.886 176.117 0.174 0.000 1.018 208 I CA -0.477 60.866 61.300 0.072 0.000 1.173 208 I CB 0.735 38.709 38.000 -0.042 0.000 1.326 208 I HN 0.284 nan 8.210 nan 0.000 0.462 209 L N 5.662 126.985 121.223 0.166 0.000 2.357 209 L HA 0.401 4.744 4.340 0.004 0.000 0.273 209 L C -0.554 176.554 176.870 0.396 0.000 1.080 209 L CA -0.818 54.155 54.840 0.222 0.000 0.803 209 L CB 0.902 43.047 42.059 0.143 0.000 1.174 209 L HN 0.454 nan 8.230 nan 0.000 0.443 210 Y N 0.835 121.355 120.300 0.366 0.000 2.334 210 Y HA 0.682 5.235 4.550 0.004 0.000 0.328 210 Y C 0.126 176.231 175.900 0.342 0.000 1.130 210 Y CA -0.508 57.856 58.100 0.440 0.000 1.163 210 Y CB 1.761 40.463 38.460 0.403 0.000 1.207 210 Y HN 0.543 nan 8.280 nan 0.000 0.471 211 G N 1.310 109.584 108.800 -0.877 0.000 2.660 211 G HA2 0.546 4.509 3.960 0.004 0.000 0.294 211 G HA3 0.546 4.509 3.960 0.004 0.000 0.294 211 G C -0.782 173.513 174.900 -1.008 0.000 1.369 211 G CA -0.683 43.994 45.100 -0.704 0.000 0.912 211 G HN 1.406 nan 8.290 nan 0.000 0.479 212 G N -0.616 107.889 108.800 -0.492 0.000 2.344 212 G HA2 0.414 4.377 3.960 0.004 0.000 0.252 212 G HA3 0.414 4.377 3.960 0.004 0.000 0.252 212 G C 0.330 175.197 174.900 -0.055 0.000 1.415 212 G CA 0.287 45.202 45.100 -0.310 0.000 1.224 212 G HN 1.883 nan 8.290 nan 0.000 0.616 213 S N -2.073 113.620 115.700 -0.012 0.000 3.635 213 S HA -0.216 4.257 4.470 0.004 0.000 0.328 213 S C 0.983 175.624 174.600 0.067 0.000 1.135 213 S CA 0.680 58.905 58.200 0.041 0.000 0.942 213 S CB -1.488 61.741 63.200 0.048 0.000 0.930 213 S HN 1.765 nan 8.310 nan 0.000 0.512 214 V N 2.546 122.497 119.914 0.063 0.000 2.740 214 V HA 0.408 4.530 4.120 0.004 0.000 0.303 214 V C 0.574 176.639 176.094 -0.048 0.000 1.054 214 V CA 0.392 62.681 62.300 -0.018 0.000 1.106 214 V CB 0.812 32.563 31.823 -0.121 0.000 0.957 214 V HN 0.805 nan 8.190 nan 0.000 0.486 215 N N 2.615 121.260 118.700 -0.092 0.000 2.972 215 N HA 0.448 5.191 4.740 0.004 0.000 0.262 215 N C 0.669 176.124 175.510 -0.092 0.000 1.478 215 N CA -0.185 52.835 53.050 -0.051 0.000 0.841 215 N CB 1.157 39.639 38.487 -0.007 0.000 1.512 215 N HN 0.416 nan 8.380 nan 0.000 0.548 216 G N -0.689 108.083 108.800 -0.046 0.000 2.471 216 G HA2 -0.147 3.815 3.960 0.004 0.000 0.219 216 G HA3 -0.147 3.815 3.960 0.004 0.000 0.219 216 G C 0.854 175.723 174.900 -0.052 0.000 1.125 216 G CA 0.464 45.530 45.100 -0.057 0.000 0.775 216 G HN 0.558 nan 8.290 nan 0.000 0.548 217 K N 0.530 120.908 120.400 -0.037 0.000 2.211 217 K HA -0.021 4.302 4.320 0.004 0.000 0.201 217 K C 1.955 178.534 176.600 -0.035 0.000 1.052 217 K CA 1.054 57.325 56.287 -0.027 0.000 0.973 217 K CB 0.076 32.569 32.500 -0.012 0.000 0.766 217 K HN 0.425 nan 8.250 nan 0.000 0.466 218 N N 0.184 118.852 118.700 -0.054 0.000 2.299 218 N HA 0.039 4.781 4.740 0.004 0.000 0.187 218 N C 1.327 176.784 175.510 -0.090 0.000 1.099 218 N CA 0.564 53.582 53.050 -0.054 0.000 0.867 218 N CB 0.142 38.605 38.487 -0.039 0.000 0.974 218 N HN -0.025 nan 8.380 nan 0.000 0.477 219 A N 1.125 123.846 122.820 -0.165 0.000 1.898 219 A HA -0.068 4.254 4.320 0.004 0.000 0.216 219 A C 2.305 179.912 177.584 0.039 0.000 1.181 219 A CA 1.374 53.242 52.037 -0.282 0.000 0.620 219 A CB -0.572 18.166 19.000 -0.436 0.000 0.819 219 A HN 0.260 nan 8.150 nan 0.000 0.442 220 R N -0.094 120.431 120.500 0.041 0.000 2.081 220 R HA -0.074 4.269 4.340 0.004 0.000 0.235 220 R C 1.987 178.368 176.300 0.136 0.000 1.131 220 R CA 2.541 58.707 56.100 0.111 0.000 0.960 220 R CB -1.428 28.899 30.300 0.045 0.000 0.856 220 R HN 0.417 nan 8.270 nan 0.000 0.436 221 T N 0.932 115.530 114.554 0.073 0.000 2.951 221 T HA 0.021 4.373 4.350 0.004 0.000 0.268 221 T C 1.687 176.422 174.700 0.058 0.000 1.073 221 T CA 1.108 63.238 62.100 0.049 0.000 1.134 221 T CB -0.086 68.791 68.868 0.015 0.000 0.884 221 T HN 0.116 nan 8.240 nan 0.000 0.479 222 L N -0.426 120.861 121.223 0.106 0.000 2.027 222 L HA -0.059 4.284 4.340 0.004 0.000 0.206 222 L C 2.297 179.284 176.870 0.194 0.000 1.074 222 L CA 1.416 56.337 54.840 0.135 0.000 0.745 222 L CB -0.486 41.716 42.059 0.238 0.000 0.898 222 L HN 0.238 nan 8.230 nan 0.000 0.433 223 Y N 0.760 121.219 120.300 0.265 0.000 2.352 223 Y HA -0.247 4.305 4.550 0.004 0.000 0.292 223 Y C 2.522 178.431 175.900 0.014 0.000 1.136 223 Y CA 1.352 59.521 58.100 0.115 0.000 1.227 223 Y CB -0.140 38.420 38.460 0.167 0.000 0.991 223 Y HN 0.215 nan 8.280 nan 0.000 0.545 224 Q N -0.028 119.782 119.800 0.018 0.000 2.437 224 Q HA -0.135 4.208 4.340 0.004 0.000 0.210 224 Q C 0.274 176.191 176.000 -0.138 0.000 0.972 224 Q CA 0.373 56.141 55.803 -0.058 0.000 0.903 224 Q CB -0.003 28.740 28.738 0.009 0.000 0.967 224 Q HN 0.347 nan 8.270 nan 0.000 0.486 225 Q N 0.163 119.864 119.800 -0.165 0.000 2.352 225 Q HA 0.042 4.385 4.340 0.004 0.000 0.260 225 Q C 0.651 176.525 176.000 -0.209 0.000 0.976 225 Q CA 0.444 56.147 55.803 -0.166 0.000 0.881 225 Q CB 0.545 29.179 28.738 -0.174 0.000 1.235 225 Q HN 0.212 nan 8.270 nan 0.000 0.419 226 R N 1.063 121.478 120.500 -0.141 0.000 2.127 226 R HA -0.125 4.217 4.340 0.004 0.000 0.238 226 R C 0.325 176.556 176.300 -0.116 0.000 1.134 226 R CA 1.236 57.263 56.100 -0.122 0.000 0.975 226 R CB 0.350 30.608 30.300 -0.071 0.000 0.865 226 R HN 0.576 nan 8.270 nan 0.000 0.447 227 D N -0.354 119.990 120.400 -0.094 0.000 2.402 227 D HA 0.078 4.721 4.640 0.004 0.000 0.216 227 D C -0.623 175.707 176.300 0.051 0.000 1.128 227 D CA 0.178 54.175 54.000 -0.006 0.000 0.833 227 D CB 0.922 41.758 40.800 0.059 0.000 0.971 227 D HN -0.084 nan 8.370 nan 0.000 0.503 228 V N 1.578 121.401 119.914 -0.151 0.000 2.383 228 V HA 0.181 4.304 4.120 0.004 0.000 0.275 228 V C 0.563 176.515 176.094 -0.237 0.000 1.036 228 V CA -0.351 61.836 62.300 -0.189 0.000 0.889 228 V CB 1.332 32.935 31.823 -0.367 0.000 0.985 228 V HN 0.003 nan 8.190 nan 0.000 0.459 229 N N 3.398 122.079 118.700 -0.031 0.000 2.234 229 N HA 0.524 5.267 4.740 0.004 0.000 0.227 229 N C 0.456 176.028 175.510 0.103 0.000 1.151 229 N CA 0.361 53.441 53.050 0.050 0.000 0.865 229 N CB 1.090 39.629 38.487 0.086 0.000 1.066 229 N HN 0.957 nan 8.380 nan 0.000 0.515 230 G N 0.184 108.898 108.800 -0.144 0.000 2.298 230 G HA2 0.044 4.006 3.960 0.004 0.000 0.309 230 G HA3 0.044 4.006 3.960 0.004 0.000 0.309 230 G C -1.874 172.594 174.900 -0.719 0.000 1.279 230 G CA -1.021 43.786 45.100 -0.489 0.000 1.042 230 G HN 0.030 nan 8.290 nan 0.000 0.480 231 F N -0.977 119.075 119.950 0.169 0.000 2.613 231 F HA 0.747 5.277 4.527 0.004 0.000 0.310 231 F C -0.330 175.539 175.800 0.115 0.000 1.085 231 F CA -0.835 57.260 58.000 0.158 0.000 0.945 231 F CB 2.167 41.250 39.000 0.139 0.000 1.298 231 F HN 0.521 nan 8.300 nan 0.000 0.455 232 L N 3.208 124.598 121.223 0.279 0.000 2.298 232 L HA 0.818 5.160 4.340 0.004 0.000 0.284 232 L C -1.324 175.647 176.870 0.169 0.000 1.013 232 L CA -0.557 54.392 54.840 0.181 0.000 0.824 232 L CB 1.229 43.360 42.059 0.121 0.000 1.221 232 L HN 0.380 nan 8.230 nan 0.000 0.418 233 V N 5.792 125.820 119.914 0.190 0.000 2.444 233 V HA 0.641 4.764 4.120 0.004 0.000 0.294 233 V C 0.642 176.816 176.094 0.132 0.000 1.022 233 V CA 0.044 62.455 62.300 0.186 0.000 0.850 233 V CB 0.912 32.940 31.823 0.341 0.000 0.992 233 V HN 0.860 nan 8.190 nan 0.000 0.426 234 G N 3.223 112.089 108.800 0.109 0.000 2.600 234 G HA2 0.223 4.186 3.960 0.004 0.000 0.225 234 G HA3 0.223 4.186 3.960 0.004 0.000 0.225 234 G C 1.418 176.380 174.900 0.103 0.000 1.623 234 G CA 0.762 45.922 45.100 0.101 0.000 0.903 234 G HN 0.876 nan 8.290 nan 0.000 0.574 235 G N 0.912 109.759 108.800 0.077 0.000 2.442 235 G HA2 0.074 4.036 3.960 0.004 0.000 0.219 235 G HA3 0.074 4.036 3.960 0.004 0.000 0.219 235 G C 1.891 176.835 174.900 0.073 0.000 1.141 235 G CA 1.664 46.797 45.100 0.056 0.000 0.763 235 G HN 0.753 nan 8.290 nan 0.000 0.554 236 A N 0.853 123.736 122.820 0.105 0.000 2.167 236 A HA 0.191 4.513 4.320 0.004 0.000 0.214 236 A C 2.509 180.234 177.584 0.235 0.000 1.151 236 A CA 1.773 53.894 52.037 0.140 0.000 0.735 236 A CB -0.342 18.733 19.000 0.124 0.000 0.802 236 A HN 0.661 nan 8.150 nan 0.000 0.467 237 S N -0.545 115.291 115.700 0.227 0.000 2.562 237 S HA 0.131 4.603 4.470 0.004 0.000 0.221 237 S C 1.295 176.044 174.600 0.249 0.000 0.975 237 S CA 0.368 58.683 58.200 0.191 0.000 0.918 237 S CB -0.456 62.704 63.200 -0.067 0.000 0.772 237 S HN 0.447 nan 8.310 nan 0.000 0.531 238 L N 0.187 121.457 121.223 0.078 0.000 2.591 238 L HA 0.339 4.682 4.340 0.004 0.000 0.228 238 L C 0.431 177.257 176.870 -0.074 0.000 1.133 238 L CA 0.243 54.995 54.840 -0.145 0.000 0.880 238 L CB -0.197 41.743 42.059 -0.199 0.000 1.033 238 L HN 0.197 nan 8.230 nan 0.000 0.450 239 K N -0.790 119.653 120.400 0.072 0.000 2.444 239 K HA 0.358 4.681 4.320 0.004 0.000 0.252 239 K C -1.964 174.740 176.600 0.173 0.000 0.993 239 K CA -1.808 54.525 56.287 0.076 0.000 0.847 239 K CB 1.706 34.248 32.500 0.071 0.000 1.340 239 K HN -0.423 nan 8.250 nan 0.000 0.446 240 P HA -0.210 nan 4.420 nan 0.000 0.222 240 P C 0.599 178.023 177.300 0.208 0.000 1.147 240 P CA 1.057 64.262 63.100 0.174 0.000 0.790 240 P CB 0.100 31.857 31.700 0.094 0.000 0.780 241 E N -1.112 119.187 120.200 0.164 0.000 2.401 241 E HA -0.213 4.139 4.350 0.004 0.000 0.199 241 E C 1.594 178.290 176.600 0.161 0.000 1.023 241 E CA 0.435 56.910 56.400 0.125 0.000 0.859 241 E CB -1.189 28.558 29.700 0.079 0.000 0.780 241 E HN 0.179 nan 8.360 nan 0.000 0.523 242 F N 1.941 121.970 119.950 0.133 0.000 2.202 242 F HA -0.186 4.344 4.527 0.005 0.000 0.301 242 F C 1.951 177.783 175.800 0.053 0.000 1.082 242 F CA 1.147 59.212 58.000 0.109 0.000 1.313 242 F CB -0.040 39.090 39.000 0.216 0.000 1.024 242 F HN -0.123 nan 8.300 nan 0.000 0.495 243 V N -0.109 119.879 119.914 0.123 0.000 2.407 243 V HA -0.300 3.823 4.120 0.004 0.000 0.248 243 V C 2.094 178.134 176.094 -0.090 0.000 1.055 243 V CA 2.214 64.517 62.300 0.005 0.000 1.049 243 V CB -0.669 31.239 31.823 0.141 0.000 0.662 243 V HN 0.257 nan 8.190 nan 0.000 0.455 244 D N -0.257 120.110 120.400 -0.056 0.000 2.224 244 D HA -0.037 4.606 4.640 0.004 0.000 0.205 244 D C 1.992 178.207 176.300 -0.141 0.000 0.965 244 D CA 0.852 54.809 54.000 -0.072 0.000 0.852 244 D CB -0.060 40.718 40.800 -0.036 0.000 0.947 244 D HN 0.424 nan 8.370 nan 0.000 0.494 245 I N 0.233 120.665 120.570 -0.231 0.000 2.252 245 I HA -0.219 3.954 4.170 0.004 0.000 0.245 245 I C 2.253 178.187 176.117 -0.305 0.000 1.102 245 I CA 0.606 61.728 61.300 -0.296 0.000 1.385 245 I CB -0.127 37.641 38.000 -0.387 0.000 1.064 245 I HN -0.011 nan 8.210 nan 0.000 0.414 246 I N 0.914 121.205 120.570 -0.466 0.000 2.208 246 I HA -0.326 3.846 4.170 0.004 0.000 0.245 246 I C 2.634 178.674 176.117 -0.128 0.000 1.097 246 I CA 1.513 62.606 61.300 -0.345 0.000 1.363 246 I CB -0.443 37.320 38.000 -0.394 0.000 1.051 246 I HN 0.203 nan 8.210 nan 0.000 0.413 247 K N 1.533 121.872 120.400 -0.102 0.000 2.147 247 K HA -0.152 4.171 4.320 0.004 0.000 0.205 247 K C 2.066 178.584 176.600 -0.136 0.000 1.049 247 K CA 1.297 57.549 56.287 -0.058 0.000 0.936 247 K CB -0.083 32.389 32.500 -0.048 0.000 0.722 247 K HN 0.311 nan 8.250 nan 0.000 0.446 248 A N 0.676 123.424 122.820 -0.121 0.000 2.178 248 A HA -0.088 4.235 4.320 0.004 0.000 0.218 248 A C 1.767 179.199 177.584 -0.253 0.000 1.157 248 A CA 1.688 53.671 52.037 -0.090 0.000 0.689 248 A CB -0.666 18.338 19.000 0.007 0.000 0.787 248 A HN 0.565 nan 8.150 nan 0.000 0.465 249 T N -1.424 112.859 114.554 -0.452 0.000 3.144 249 T HA 0.192 4.545 4.350 0.004 0.000 0.249 249 T C 0.758 174.966 174.700 -0.820 0.000 1.089 249 T CA 0.079 61.524 62.100 -1.092 0.000 0.989 249 T CB -0.459 68.006 68.868 -0.673 0.000 0.992 249 T HN 0.746 nan 8.240 nan 0.000 0.540 250 Q N 0.000 119.353 119.800 -0.745 0.000 2.315 250 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 250 Q CA 0.000 55.285 55.803 -0.863 0.000 1.022 250 Q CB 0.000 28.264 28.738 -0.790 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481