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 3fpf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLE MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCP 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 0.000 174.509 174.600 -0.152 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 2 S CB 0.000 63.069 63.200 -0.219 0.000 0.593 3 C N 1.175 120.093 119.300 -0.636 0.000 2.777 3 C HA 0.468 4.447 4.460 -0.802 0.000 0.229 3 C C -1.167 173.434 174.990 -0.649 0.000 1.210 3 C CA -0.921 57.846 59.018 -0.418 0.000 0.959 3 C CB -2.441 25.162 27.740 -0.228 0.000 1.835 3 C HN 0.656 nan 8.230 nan 0.000 0.690 4 Y N 1.898 121.663 120.300 -0.891 0.000 2.377 4 Y HA 0.402 4.445 4.550 -0.846 0.000 0.330 4 Y C 1.951 177.646 175.900 -0.342 0.000 1.108 4 Y CA -0.123 57.568 58.100 -0.682 0.000 1.308 4 Y CB 0.654 38.528 38.460 -0.976 0.000 1.216 4 Y HN 0.610 nan 8.280 nan 0.000 0.518 5 I N -0.547 119.975 120.570 -0.080 0.000 2.361 5 I HA -0.278 3.411 4.170 -0.802 0.000 0.251 5 I C 1.307 177.452 176.117 0.046 0.000 1.133 5 I CA 1.391 62.664 61.300 -0.046 0.000 1.413 5 I CB -0.542 37.380 38.000 -0.129 0.000 1.073 5 I HN 0.488 nan 8.210 nan 0.000 0.424 6 Y N 0.801 121.135 120.300 0.057 0.000 2.333 6 Y HA -0.176 4.391 4.550 0.029 0.000 0.290 6 Y C 2.215 178.245 175.900 0.218 0.000 1.144 6 Y CA 0.821 58.976 58.100 0.092 0.000 1.228 6 Y CB -0.647 37.838 38.460 0.042 0.000 0.985 6 Y HN 0.258 nan 8.280 nan 0.000 0.542 7 W N 0.362 121.813 121.300 0.253 0.000 2.333 7 W HA -0.237 3.963 4.660 -0.767 0.000 0.316 7 W C 2.404 178.995 176.519 0.119 0.000 1.215 7 W CA 1.607 59.052 57.345 0.166 0.000 1.278 7 W CB -1.359 28.198 29.460 0.162 0.000 1.154 7 W HN 0.193 nan 8.180 nan 0.000 0.486 8 D N -0.375 120.234 120.400 0.350 0.000 2.117 8 D HA -0.170 3.989 4.640 -0.802 0.000 0.197 8 D C 1.997 178.399 176.300 0.169 0.000 0.987 8 D CA 1.972 56.096 54.000 0.207 0.000 0.829 8 D CB -0.014 40.876 40.800 0.151 0.000 0.961 8 D HN -0.005 nan 8.370 nan 0.000 0.460 9 K N -0.189 120.329 120.400 0.196 0.000 2.032 9 K HA -0.116 3.723 4.320 -0.802 0.000 0.209 9 K C 2.305 178.992 176.600 0.144 0.000 1.048 9 K CA 1.181 57.572 56.287 0.174 0.000 0.927 9 K CB -0.174 32.476 32.500 0.250 0.000 0.712 9 K HN 0.300 nan 8.250 nan 0.000 0.441 10 I N 1.358 122.031 120.570 0.173 0.000 2.252 10 I HA -0.274 3.415 4.170 -0.802 0.000 0.245 10 I C 2.194 178.358 176.117 0.078 0.000 1.102 10 I CA 1.333 62.697 61.300 0.108 0.000 1.385 10 I CB -0.168 37.906 38.000 0.123 0.000 1.064 10 I HN 0.113 nan 8.210 nan 0.000 0.414 11 K N 0.504 120.962 120.400 0.097 0.000 2.097 11 K HA -0.137 3.702 4.320 -0.802 0.000 0.206 11 K C 2.280 178.909 176.600 0.048 0.000 1.049 11 K CA 1.210 57.535 56.287 0.063 0.000 0.933 11 K CB -0.134 32.404 32.500 0.062 0.000 0.717 11 K HN 0.299 nan 8.250 nan 0.000 0.442 12 R N 0.598 121.130 120.500 0.054 0.000 2.075 12 R HA -0.044 3.815 4.340 -0.802 0.000 0.232 12 R C 2.359 178.669 176.300 0.016 0.000 1.126 12 R CA 1.158 57.280 56.100 0.036 0.000 0.963 12 R CB -0.388 29.938 30.300 0.043 0.000 0.858 12 R HN 0.172 nan 8.270 nan 0.000 0.435 13 I N 0.838 121.415 120.570 0.012 0.000 2.163 13 I HA -0.300 3.389 4.170 -0.802 0.000 0.243 13 I C 2.642 178.729 176.117 -0.049 0.000 1.085 13 I CA 1.447 62.729 61.300 -0.030 0.000 1.347 13 I CB -0.426 37.553 38.000 -0.035 0.000 1.044 13 I HN 0.199 nan 8.210 nan 0.000 0.408 14 A N -0.466 122.344 122.820 -0.017 0.000 1.933 14 A HA -0.241 3.598 4.320 -0.802 0.000 0.218 14 A C 2.475 180.065 177.584 0.010 0.000 1.175 14 A CA 2.149 54.181 52.037 -0.008 0.000 0.628 14 A CB -0.819 18.197 19.000 0.027 0.000 0.814 14 A HN 0.395 nan 8.150 nan 0.000 0.444 15 S N -0.682 115.029 115.700 0.020 0.000 2.370 15 S HA -0.210 3.779 4.470 -0.802 0.000 0.226 15 S C 2.185 176.794 174.600 0.014 0.000 1.033 15 S CA 1.716 59.929 58.200 0.022 0.000 1.011 15 S CB -0.291 62.919 63.200 0.017 0.000 0.852 15 S HN 0.639 nan 8.310 nan 0.000 0.457 16 R N 0.276 120.774 120.500 -0.004 0.000 2.075 16 R HA 0.074 3.933 4.340 -0.802 0.000 0.232 16 R C 2.380 178.670 176.300 -0.017 0.000 1.126 16 R CA 1.441 57.536 56.100 -0.008 0.000 0.963 16 R CB -0.436 29.844 30.300 -0.033 0.000 0.858 16 R HN 0.392 nan 8.270 nan 0.000 0.435 17 L N 0.441 121.625 121.223 -0.065 0.000 2.017 17 L HA -0.201 3.658 4.340 -0.802 0.000 0.208 17 L C 2.605 179.490 176.870 0.025 0.000 1.073 17 L CA 1.494 56.291 54.840 -0.071 0.000 0.745 17 L CB -0.512 41.469 42.059 -0.130 0.000 0.894 17 L HN 0.304 nan 8.230 nan 0.000 0.432 18 E N 0.269 120.489 120.200 0.034 0.000 2.058 18 E HA -0.220 3.649 4.350 -0.802 0.000 0.194 18 E C 2.153 178.805 176.600 0.086 0.000 0.997 18 E CA 1.376 57.814 56.400 0.063 0.000 0.801 18 E CB -0.205 29.536 29.700 0.069 0.000 0.746 18 E HN 0.474 nan 8.360 nan 0.000 0.450 19 G N 1.091 109.939 108.800 0.080 0.000 2.418 19 G HA2 -0.305 3.174 3.960 -0.802 0.000 0.217 19 G HA3 -0.305 3.174 3.960 -0.802 0.000 0.217 19 G C 1.551 176.591 174.900 0.233 0.000 1.158 19 G CA 0.902 46.075 45.100 0.122 0.000 0.771 19 G HN 0.294 nan 8.290 nan 0.000 0.545 20 M N 0.630 120.352 119.600 0.204 0.000 2.086 20 M HA -0.082 3.917 4.480 -0.802 0.000 0.261 20 M C 2.244 178.704 176.300 0.266 0.000 1.067 20 M CA 1.550 57.007 55.300 0.262 0.000 1.116 20 M CB -0.214 32.488 32.600 0.171 0.000 1.348 20 M HN 0.114 nan 8.290 nan 0.000 0.407 21 N N -0.164 118.648 118.700 0.186 0.000 2.223 21 N HA -0.200 4.059 4.740 -0.802 0.000 0.185 21 N C 1.485 177.058 175.510 0.105 0.000 1.016 21 N CA 1.278 54.420 53.050 0.154 0.000 0.863 21 N CB -0.791 37.768 38.487 0.120 0.000 0.983 21 N HN 0.542 nan 8.380 nan 0.000 0.429 22 Y N 1.349 121.621 120.300 -0.047 0.000 2.165 22 Y HA -0.216 3.853 4.550 -0.802 0.000 0.286 22 Y C 2.207 177.945 175.900 -0.270 0.000 1.155 22 Y CA 1.792 59.778 58.100 -0.191 0.000 1.164 22 Y CB -0.268 38.004 38.460 -0.313 0.000 0.978 22 Y HN 0.228 nan 8.280 nan 0.000 0.513 23 H N -2.006 116.980 119.070 -0.140 0.000 2.431 23 H HA 0.165 4.239 4.556 -0.802 0.000 0.295 23 H C -0.442 174.517 175.328 -0.615 0.000 1.038 23 H CA 0.824 56.626 56.048 -0.410 0.000 1.360 23 H CB 0.009 29.642 29.762 -0.215 0.000 1.433 23 H HN 0.174 nan 8.280 nan 0.000 0.536 24 F N 0.433 120.422 119.950 0.065 0.000 2.561 24 F HA 0.205 4.250 4.527 -0.802 0.000 0.313 24 F C 0.749 176.566 175.800 0.028 0.000 1.126 24 F CA -0.901 57.122 58.000 0.038 0.000 0.918 24 F CB 2.100 41.136 39.000 0.060 0.000 1.199 24 F HN -0.196 nan 8.300 nan 0.000 0.444 25 D N 1.266 121.775 120.400 0.181 0.000 2.213 25 D HA -0.040 4.120 4.640 -0.802 0.000 0.205 25 D C 0.026 176.404 176.300 0.131 0.000 0.961 25 D CA 1.056 55.129 54.000 0.123 0.000 0.853 25 D CB 0.220 41.061 40.800 0.068 0.000 0.967 25 D HN 0.540 nan 8.370 nan 0.000 0.496 26 E N 0.885 121.181 120.200 0.159 0.000 2.194 26 E HA 0.191 4.060 4.350 -0.802 0.000 0.284 26 E C 0.254 176.891 176.600 0.062 0.000 1.035 26 E CA -0.130 56.327 56.400 0.095 0.000 0.836 26 E CB 0.992 30.745 29.700 0.089 0.000 1.070 26 E HN -0.038 nan 8.360 nan 0.000 0.401 27 M N 2.397 122.017 119.600 0.033 0.000 2.228 27 M HA 0.045 4.044 4.480 -0.802 0.000 0.351 27 M C -0.171 176.102 176.300 -0.045 0.000 1.233 27 M CA -0.106 55.203 55.300 0.015 0.000 1.129 27 M CB 0.593 33.195 32.600 0.002 0.000 1.604 27 M HN 0.529 nan 8.290 nan 0.000 0.457 28 D N 2.272 122.629 120.400 -0.070 0.000 2.467 28 D HA 0.188 4.347 4.640 -0.802 0.000 0.220 28 D C 0.782 177.046 176.300 -0.059 0.000 1.103 28 D CA -0.121 53.817 54.000 -0.103 0.000 0.886 28 D CB 0.787 41.480 40.800 -0.178 0.000 1.025 28 D HN 0.528 nan 8.370 nan 0.000 0.514 29 T N 1.293 115.810 114.554 -0.063 0.000 2.684 29 T HA -0.152 3.717 4.350 -0.802 0.000 0.267 29 T C 1.825 176.474 174.700 -0.085 0.000 1.036 29 T CA 1.423 63.478 62.100 -0.074 0.000 1.148 29 T CB -0.018 68.802 68.868 -0.079 0.000 0.863 29 T HN 0.336 nan 8.240 nan 0.000 0.436 30 S N 0.525 116.177 115.700 -0.080 0.000 2.368 30 S HA -0.043 3.947 4.470 -0.802 0.000 0.225 30 S C 2.372 176.933 174.600 -0.065 0.000 1.030 30 S CA 1.189 59.341 58.200 -0.081 0.000 0.999 30 S CB -0.735 62.425 63.200 -0.067 0.000 0.844 30 S HN 0.650 nan 8.310 nan 0.000 0.459 31 G N 0.849 109.616 108.800 -0.054 0.000 2.443 31 G HA2 -0.108 3.371 3.960 -0.802 0.000 0.219 31 G HA3 -0.108 3.371 3.960 -0.802 0.000 0.219 31 G C 1.306 176.203 174.900 -0.004 0.000 1.131 31 G CA 1.096 46.173 45.100 -0.038 0.000 0.775 31 G HN 0.580 nan 8.290 nan 0.000 0.547 32 V N -2.408 117.524 119.914 0.030 0.000 3.647 32 V HA 0.243 3.882 4.120 -0.802 0.000 0.279 32 V C 2.252 178.422 176.094 0.127 0.000 1.314 32 V CA 0.230 62.608 62.300 0.132 0.000 1.125 32 V CB 0.080 32.108 31.823 0.341 0.000 0.907 32 V HN 0.079 nan 8.190 nan 0.000 0.434 33 M N 1.127 120.722 119.600 -0.007 0.000 2.108 33 M HA 0.011 4.010 4.480 -0.802 0.000 0.261 33 M C 0.139 176.425 176.300 -0.024 0.000 1.066 33 M CA 1.700 56.946 55.300 -0.089 0.000 1.107 33 M CB -2.586 29.883 32.600 -0.219 0.000 1.356 33 M HN 0.347 nan 8.290 nan 0.000 0.406 34 P HA -0.111 nan 4.420 nan 0.000 0.215 34 P C 2.003 179.321 177.300 0.030 0.000 1.153 34 P CA 1.125 64.232 63.100 0.012 0.000 0.853 34 P CB -0.184 31.518 31.700 0.004 0.000 0.788 35 L N -1.551 119.689 121.223 0.028 0.000 2.042 35 L HA -0.191 3.668 4.340 -0.802 0.000 0.210 35 L C 2.383 179.307 176.870 0.090 0.000 1.076 35 L CA 1.079 55.905 54.840 -0.023 0.000 0.749 35 L CB -1.024 40.911 42.059 -0.208 0.000 0.893 35 L HN -0.013 nan 8.230 nan 0.000 0.432 36 L N 0.057 121.441 121.223 0.268 0.000 2.012 36 L HA -0.276 3.583 4.340 -0.802 0.000 0.210 36 L C 1.990 178.973 176.870 0.188 0.000 1.073 36 L CA 2.118 57.164 54.840 0.342 0.000 0.748 36 L CB -0.636 41.577 42.059 0.257 0.000 0.891 36 L HN 0.232 nan 8.230 nan 0.000 0.431 37 D N -0.941 119.530 120.400 0.118 0.000 2.144 37 D HA -0.184 3.975 4.640 -0.802 0.000 0.200 37 D C 2.043 178.386 176.300 0.072 0.000 0.978 37 D CA 1.172 55.234 54.000 0.104 0.000 0.833 37 D CB 0.062 40.915 40.800 0.089 0.000 0.961 37 D HN 0.519 nan 8.370 nan 0.000 0.470 38 E N -0.344 119.890 120.200 0.058 0.000 2.077 38 E HA -0.148 3.722 4.350 -0.802 0.000 0.193 38 E C 2.260 178.874 176.600 0.024 0.000 0.989 38 E CA 0.672 57.097 56.400 0.041 0.000 0.800 38 E CB 0.001 29.717 29.700 0.026 0.000 0.746 38 E HN 0.431 nan 8.360 nan 0.000 0.452 39 I N 1.192 121.781 120.570 0.031 0.000 2.252 39 I HA -0.234 3.455 4.170 -0.802 0.000 0.245 39 I C 2.268 178.347 176.117 -0.063 0.000 1.102 39 I CA 1.117 62.420 61.300 0.005 0.000 1.385 39 I CB -0.179 37.870 38.000 0.082 0.000 1.064 39 I HN 0.068 nan 8.210 nan 0.000 0.414 40 E N 0.437 120.598 120.200 -0.065 0.000 2.150 40 E HA -0.264 3.606 4.350 -0.802 0.000 0.193 40 E C 2.002 178.411 176.600 -0.318 0.000 0.985 40 E CA 0.914 57.132 56.400 -0.303 0.000 0.814 40 E CB -0.103 29.461 29.700 -0.226 0.000 0.752 40 E HN 0.482 nan 8.360 nan 0.000 0.466 41 E N 0.894 121.047 120.200 -0.078 0.000 2.118 41 E HA -0.204 3.665 4.350 -0.802 0.000 0.195 41 E C 2.043 178.652 176.600 0.016 0.000 0.992 41 E CA 0.877 57.289 56.400 0.020 0.000 0.804 41 E CB 0.017 29.762 29.700 0.075 0.000 0.741 41 E HN 0.236 nan 8.360 nan 0.000 0.458 42 I N 0.573 121.102 120.570 -0.068 0.000 2.163 42 I HA -0.220 3.469 4.170 -0.802 0.000 0.240 42 I C 2.619 178.609 176.117 -0.211 0.000 1.081 42 I CA 0.879 62.040 61.300 -0.232 0.000 1.353 42 I CB -0.449 37.314 38.000 -0.395 0.000 1.054 42 I HN 0.143 nan 8.210 nan 0.000 0.407 43 A N 0.200 122.906 122.820 -0.190 0.000 1.948 43 A HA -0.264 3.575 4.320 -0.802 0.000 0.220 43 A C 1.938 179.566 177.584 0.073 0.000 1.177 43 A CA 1.869 53.835 52.037 -0.117 0.000 0.636 43 A CB -1.214 17.682 19.000 -0.174 0.000 0.815 43 A HN 0.588 nan 8.150 nan 0.000 0.449 44 H N -1.741 117.342 119.070 0.020 0.000 2.551 44 H HA 0.063 4.138 4.556 -0.803 0.000 0.271 44 H C -0.172 175.195 175.328 0.065 0.000 0.984 44 H CA -0.262 55.815 56.048 0.049 0.000 1.164 44 H CB 0.267 30.067 29.762 0.063 0.000 1.437 44 H HN 0.368 nan 8.280 nan 0.000 0.550 45 D N 1.560 122.066 120.400 0.177 0.000 2.356 45 D HA -0.075 4.084 4.640 -0.802 0.000 0.272 45 D C 1.245 177.636 176.300 0.152 0.000 1.337 45 D CA 0.066 54.170 54.000 0.173 0.000 0.970 45 D CB 0.631 41.569 40.800 0.230 0.000 1.092 45 D HN 0.330 nan 8.370 nan 0.000 0.516 46 S N 1.397 117.174 115.700 0.128 0.000 2.515 46 S HA -0.174 3.815 4.470 -0.802 0.000 0.231 46 S C 1.824 176.481 174.600 0.095 0.000 0.987 46 S CA 1.042 59.306 58.200 0.106 0.000 0.936 46 S CB -0.499 62.745 63.200 0.074 0.000 0.766 46 S HN 0.550 nan 8.310 nan 0.000 0.528 47 T N 0.105 114.718 114.554 0.099 0.000 3.035 47 T HA 0.175 4.044 4.350 -0.802 0.000 0.268 47 T C 0.697 175.453 174.700 0.093 0.000 1.109 47 T CA 0.165 62.313 62.100 0.081 0.000 1.119 47 T CB -0.766 68.144 68.868 0.069 0.000 0.900 47 T HN 0.636 nan 8.240 nan 0.000 0.503 48 I N 3.366 124.012 120.570 0.127 0.000 2.304 48 I HA 0.285 3.974 4.170 -0.802 0.000 0.291 48 I C -0.123 176.084 176.117 0.150 0.000 1.018 48 I CA -1.078 60.298 61.300 0.126 0.000 1.260 48 I CB 0.687 38.772 38.000 0.143 0.000 1.390 48 I HN 0.213 nan 8.210 nan 0.000 0.475 49 D N 5.536 126.014 120.400 0.130 0.000 2.358 49 D HA -0.041 4.119 4.640 -0.802 0.000 0.244 49 D C 0.668 177.145 176.300 0.295 0.000 1.163 49 D CA -0.370 53.727 54.000 0.163 0.000 0.945 49 D CB 0.888 41.732 40.800 0.073 0.000 1.152 49 D HN 0.441 nan 8.370 nan 0.000 0.451 50 F N 0.318 120.285 119.950 0.028 0.000 2.126 50 F HA -0.132 3.910 4.527 -0.808 0.000 0.299 50 F C 2.463 178.294 175.800 0.050 0.000 1.096 50 F CA 0.919 58.939 58.000 0.032 0.000 1.255 50 F CB -0.815 38.202 39.000 0.028 0.000 0.997 50 F HN 0.369 nan 8.300 nan 0.000 0.479 51 E N -0.138 120.221 120.200 0.265 0.000 2.106 51 E HA -0.105 3.764 4.350 -0.802 0.000 0.192 51 E C 2.394 179.166 176.600 0.285 0.000 0.984 51 E CA 1.077 57.620 56.400 0.238 0.000 0.806 51 E CB -0.486 29.338 29.700 0.207 0.000 0.750 51 E HN 0.242 nan 8.360 nan 0.000 0.458 52 S N 0.923 116.722 115.700 0.164 0.000 2.383 52 S HA -0.103 3.886 4.470 -0.802 0.000 0.227 52 S C 2.074 176.678 174.600 0.005 0.000 1.026 52 S CA 0.923 59.161 58.200 0.063 0.000 0.981 52 S CB -0.150 63.059 63.200 0.015 0.000 0.818 52 S HN 0.393 nan 8.310 nan 0.000 0.472 53 A N 2.669 125.515 122.820 0.043 0.000 1.892 53 A HA -0.247 3.592 4.320 -0.802 0.000 0.218 53 A C 2.043 179.622 177.584 -0.009 0.000 1.188 53 A CA 2.115 54.146 52.037 -0.010 0.000 0.631 53 A CB -0.635 18.356 19.000 -0.015 0.000 0.822 53 A HN 0.699 nan 8.150 nan 0.000 0.447 54 K N -1.503 118.916 120.400 0.032 0.000 2.155 54 K HA -0.151 3.688 4.320 -0.802 0.000 0.203 54 K C 1.752 178.360 176.600 0.013 0.000 1.052 54 K CA 1.632 57.921 56.287 0.004 0.000 0.948 54 K CB -0.557 31.934 32.500 -0.015 0.000 0.728 54 K HN 0.513 nan 8.250 nan 0.000 0.448 55 H N 0.917 119.994 119.070 0.013 0.000 2.352 55 H HA -0.105 3.969 4.556 -0.803 0.000 0.299 55 H C 2.096 177.470 175.328 0.078 0.000 1.097 55 H CA 2.360 58.446 56.048 0.063 0.000 1.311 55 H CB -0.091 29.711 29.762 0.066 0.000 1.377 55 H HN 0.487 nan 8.280 nan 0.000 0.504 56 I N -1.324 119.221 120.570 -0.042 0.000 2.480 56 I HA -0.063 3.626 4.170 -0.802 0.000 0.251 56 I C 1.564 177.892 176.117 0.353 0.000 1.124 56 I CA 1.162 62.499 61.300 0.062 0.000 1.444 56 I CB -0.038 37.672 38.000 -0.483 0.000 1.098 56 I HN 0.098 nan 8.210 nan 0.000 0.428 57 L N 0.677 121.972 121.223 0.121 0.000 2.131 57 L HA -0.018 3.841 4.340 -0.802 0.000 0.206 57 L C 1.377 178.273 176.870 0.044 0.000 1.087 57 L CA 0.940 55.822 54.840 0.070 0.000 0.767 57 L CB -0.545 41.505 42.059 -0.014 0.000 0.917 57 L HN 0.268 nan 8.230 nan 0.000 0.441 58 D N -0.636 119.787 120.400 0.037 0.000 2.328 58 D HA -0.026 4.133 4.640 -0.802 0.000 0.221 58 D C 0.437 176.741 176.300 0.007 0.000 1.072 58 D CA 0.230 54.230 54.000 -0.000 0.000 0.850 58 D CB -0.069 40.716 40.800 -0.025 0.000 0.922 58 D HN 0.245 nan 8.370 nan 0.000 0.516 59 D N 0.601 121.035 120.400 0.057 0.000 2.455 59 D HA 0.025 4.184 4.640 -0.802 0.000 0.241 59 D C 1.229 177.472 176.300 -0.094 0.000 1.138 59 D CA -0.082 53.928 54.000 0.017 0.000 0.877 59 D CB 1.442 42.280 40.800 0.063 0.000 1.187 59 D HN 0.001 nan 8.370 nan 0.000 0.451 60 A N 4.248 127.017 122.820 -0.085 0.000 2.084 60 A HA -0.197 3.642 4.320 -0.802 0.000 0.221 60 A C 1.643 179.154 177.584 -0.121 0.000 1.161 60 A CA 1.389 53.375 52.037 -0.085 0.000 0.653 60 A CB -0.156 18.807 19.000 -0.061 0.000 0.802 60 A HN 0.755 nan 8.150 nan 0.000 0.457 61 E N -1.973 118.102 120.200 -0.208 0.000 2.463 61 E HA 0.177 4.046 4.350 -0.802 0.000 0.193 61 E C 1.014 177.458 176.600 -0.260 0.000 1.041 61 E CA -0.103 56.158 56.400 -0.231 0.000 0.879 61 E CB 0.211 29.741 29.700 -0.284 0.000 0.997 61 E HN 0.564 nan 8.360 nan 0.000 0.478 62 M N 0.399 119.850 119.600 -0.249 0.000 2.428 62 M HA 0.113 4.112 4.480 -0.802 0.000 0.239 62 M C 1.325 177.583 176.300 -0.069 0.000 1.121 62 M CA 0.397 55.599 55.300 -0.164 0.000 1.019 62 M CB 0.192 32.704 32.600 -0.146 0.000 1.485 62 M HN -0.068 nan 8.290 nan 0.000 0.484 63 N N -0.399 118.268 118.700 -0.055 0.000 2.069 63 N HA -0.257 4.002 4.740 -0.802 0.000 0.191 63 N C 1.722 177.230 175.510 -0.004 0.000 1.031 63 N CA 1.970 55.003 53.050 -0.029 0.000 0.852 63 N CB -0.086 38.389 38.487 -0.020 0.000 1.018 63 N HN 0.525 nan 8.380 nan 0.000 0.423 64 H N -0.745 118.287 119.070 -0.064 0.000 2.326 64 H HA 0.116 4.189 4.556 -0.804 0.000 0.301 64 H C 1.841 177.146 175.328 -0.038 0.000 1.081 64 H CA 1.916 57.936 56.048 -0.047 0.000 1.334 64 H CB -0.325 29.408 29.762 -0.048 0.000 1.385 64 H HN 0.333 nan 8.280 nan 0.000 0.504 65 A N 0.343 123.203 122.820 0.067 0.000 1.873 65 A HA -0.114 3.725 4.320 -0.802 0.000 0.215 65 A C 2.340 179.907 177.584 -0.028 0.000 1.186 65 A CA 1.511 53.560 52.037 0.021 0.000 0.616 65 A CB -0.905 18.113 19.000 0.030 0.000 0.823 65 A HN 0.462 nan 8.150 nan 0.000 0.442 66 L N 0.905 122.106 121.223 -0.037 0.000 2.046 66 L HA -0.158 3.701 4.340 -0.802 0.000 0.208 66 L C 2.802 179.631 176.870 -0.068 0.000 1.077 66 L CA 2.776 57.585 54.840 -0.052 0.000 0.747 66 L CB -0.645 41.379 42.059 -0.059 0.000 0.896 66 L HN 0.529 nan 8.230 nan 0.000 0.432 67 S N -1.085 114.559 115.700 -0.092 0.000 2.382 67 S HA -0.203 3.786 4.470 -0.802 0.000 0.228 67 S C 2.071 176.622 174.600 -0.080 0.000 1.027 67 S CA 1.520 59.657 58.200 -0.105 0.000 0.991 67 S CB -1.007 62.111 63.200 -0.137 0.000 0.823 67 S HN 0.491 nan 8.310 nan 0.000 0.469 68 L N 0.620 121.782 121.223 -0.101 0.000 2.056 68 L HA 0.015 3.874 4.340 -0.802 0.000 0.207 68 L C 2.643 179.544 176.870 0.053 0.000 1.078 68 L CA 1.316 56.131 54.840 -0.043 0.000 0.749 68 L CB -0.519 41.500 42.059 -0.068 0.000 0.901 68 L HN 0.320 nan 8.230 nan 0.000 0.433 69 I N -0.672 119.922 120.570 0.041 0.000 2.252 69 I HA -0.265 3.425 4.170 -0.802 0.000 0.245 69 I C 2.698 178.933 176.117 0.196 0.000 1.102 69 I CA 1.185 62.554 61.300 0.114 0.000 1.385 69 I CB -0.270 37.754 38.000 0.041 0.000 1.064 69 I HN 0.178 nan 8.210 nan 0.000 0.414 70 R N 0.691 121.244 120.500 0.089 0.000 2.096 70 R HA -0.195 3.664 4.340 -0.802 0.000 0.235 70 R C 2.303 178.722 176.300 0.198 0.000 1.127 70 R CA 1.297 57.460 56.100 0.105 0.000 0.968 70 R CB -0.279 29.989 30.300 -0.053 0.000 0.861 70 R HN 0.285 nan 8.270 nan 0.000 0.440 71 K N 0.358 120.843 120.400 0.142 0.000 2.057 71 K HA -0.164 3.676 4.320 -0.802 0.000 0.206 71 K C 1.871 178.591 176.600 0.199 0.000 1.050 71 K CA 1.229 57.601 56.287 0.141 0.000 0.935 71 K CB -0.187 32.367 32.500 0.091 0.000 0.715 71 K HN 0.035 nan 8.250 nan 0.000 0.439 72 F N 0.747 120.753 119.950 0.093 0.000 2.095 72 F HA -0.257 3.789 4.527 -0.801 0.000 0.298 72 F C 2.082 177.969 175.800 0.145 0.000 1.104 72 F CA 1.769 59.830 58.000 0.101 0.000 1.232 72 F CB -0.751 38.303 39.000 0.090 0.000 0.987 72 F HN 0.170 nan 8.300 nan 0.000 0.475 73 Y N 0.061 120.360 120.300 -0.001 0.000 2.145 73 Y HA -0.204 3.867 4.550 -0.798 0.000 0.286 73 Y C 2.463 178.319 175.900 -0.075 0.000 1.145 73 Y CA 2.154 60.198 58.100 -0.094 0.000 1.148 73 Y CB -1.027 37.470 38.460 0.061 0.000 0.981 73 Y HN -0.008 nan 8.280 nan 0.000 0.507 74 V N 1.028 120.959 119.914 0.028 0.000 2.358 74 V HA -0.305 3.334 4.120 -0.802 0.000 0.246 74 V C 1.728 177.755 176.094 -0.111 0.000 1.047 74 V CA 2.628 64.888 62.300 -0.067 0.000 1.035 74 V CB -0.661 31.281 31.823 0.199 0.000 0.658 74 V HN 0.626 nan 8.190 nan 0.000 0.452 75 N N -0.298 118.358 118.700 -0.075 0.000 2.142 75 N HA -0.163 4.096 4.740 -0.802 0.000 0.186 75 N C 1.726 177.148 175.510 -0.147 0.000 1.023 75 N CA 1.341 54.348 53.050 -0.072 0.000 0.852 75 N CB -0.192 38.286 38.487 -0.015 0.000 0.998 75 N HN 0.414 nan 8.380 nan 0.000 0.424 76 L N 1.236 122.277 121.223 -0.304 0.000 2.046 76 L HA -0.000 3.859 4.340 -0.802 0.000 0.208 76 L C 2.143 178.905 176.870 -0.180 0.000 1.077 76 L CA 1.666 56.304 54.840 -0.336 0.000 0.747 76 L CB -1.096 40.562 42.059 -0.668 0.000 0.896 76 L HN 0.098 nan 8.230 nan 0.000 0.432 77 G N -0.701 107.981 108.800 -0.197 0.000 2.418 77 G HA2 -0.350 3.129 3.960 -0.802 0.000 0.217 77 G HA3 -0.350 3.129 3.960 -0.802 0.000 0.217 77 G C 1.571 176.490 174.900 0.032 0.000 1.158 77 G CA 1.068 46.147 45.100 -0.036 0.000 0.771 77 G HN 0.442 nan 8.290 nan 0.000 0.545 78 M N 0.576 120.157 119.600 -0.031 0.000 2.080 78 M HA 0.068 4.067 4.480 -0.802 0.000 0.260 78 M C 2.292 178.598 176.300 0.010 0.000 1.068 78 M CA 1.964 57.264 55.300 -0.000 0.000 1.109 78 M CB -0.326 32.267 32.600 -0.012 0.000 1.342 78 M HN 0.193 nan 8.290 nan 0.000 0.405 79 K N -0.428 119.966 120.400 -0.011 0.000 2.057 79 K HA -0.053 3.786 4.320 -0.802 0.000 0.206 79 K C 1.850 178.461 176.600 0.019 0.000 1.050 79 K CA 1.352 57.633 56.287 -0.009 0.000 0.935 79 K CB -0.255 32.226 32.500 -0.032 0.000 0.715 79 K HN 0.434 nan 8.250 nan 0.000 0.439 80 L N 0.792 122.045 121.223 0.049 0.000 2.012 80 L HA -0.221 3.638 4.340 -0.802 0.000 0.210 80 L C 2.326 179.343 176.870 0.245 0.000 1.073 80 L CA 1.514 56.440 54.840 0.143 0.000 0.748 80 L CB -0.415 41.733 42.059 0.148 0.000 0.891 80 L HN 0.303 nan 8.230 nan 0.000 0.431 81 E N -0.468 119.854 120.200 0.204 0.000 2.077 81 E HA -0.229 3.640 4.350 -0.802 0.000 0.193 81 E C 2.349 178.916 176.600 -0.056 0.000 0.989 81 E CA 1.153 57.560 56.400 0.011 0.000 0.800 81 E CB -0.070 29.625 29.700 -0.007 0.000 0.746 81 E HN 0.385 nan 8.360 nan 0.000 0.452 82 M N 0.645 120.233 119.600 -0.019 0.000 2.080 82 M HA -0.183 3.816 4.480 -0.802 0.000 0.260 82 M C 1.972 178.249 176.300 -0.038 0.000 1.068 82 M CA 1.617 56.896 55.300 -0.035 0.000 1.109 82 M CB -0.857 31.731 32.600 -0.021 0.000 1.342 82 M HN 0.116 nan 8.290 nan 0.000 0.405 83 E N -0.273 119.919 120.200 -0.014 0.000 2.047 83 E HA -0.211 3.658 4.350 -0.802 0.000 0.191 83 E C 2.068 178.655 176.600 -0.022 0.000 0.987 83 E CA 1.086 57.478 56.400 -0.013 0.000 0.799 83 E CB -0.075 29.626 29.700 0.002 0.000 0.752 83 E HN 0.197 nan 8.360 nan 0.000 0.449 84 K N 1.229 121.621 120.400 -0.012 0.000 2.097 84 K HA -0.044 3.795 4.320 -0.802 0.000 0.205 84 K C 1.819 178.339 176.600 -0.133 0.000 1.050 84 K CA 1.268 57.526 56.287 -0.048 0.000 0.938 84 K CB -0.397 32.087 32.500 -0.028 0.000 0.718 84 K HN 0.095 nan 8.250 nan 0.000 0.442 85 A N 0.481 123.206 122.820 -0.158 0.000 1.865 85 A HA -0.248 3.591 4.320 -0.802 0.000 0.217 85 A C 2.217 179.727 177.584 -0.124 0.000 1.191 85 A CA 2.070 54.008 52.037 -0.165 0.000 0.623 85 A CB -0.846 18.066 19.000 -0.147 0.000 0.826 85 A HN 0.460 nan 8.150 nan 0.000 0.444 86 Q N -0.276 119.471 119.800 -0.089 0.000 2.124 86 Q HA -0.155 3.704 4.340 -0.802 0.000 0.202 86 Q C 1.930 177.887 176.000 -0.072 0.000 0.977 86 Q CA 2.105 57.864 55.803 -0.072 0.000 0.850 86 Q CB -0.364 28.342 28.738 -0.053 0.000 0.901 86 Q HN 0.766 nan 8.270 nan 0.000 0.429 87 E N -1.187 118.971 120.200 -0.070 0.000 2.085 87 E HA -0.165 3.704 4.350 -0.802 0.000 0.194 87 E C 1.785 178.332 176.600 -0.087 0.000 0.994 87 E CA 1.409 57.769 56.400 -0.065 0.000 0.801 87 E CB 0.087 29.756 29.700 -0.051 0.000 0.743 87 E HN 0.255 nan 8.360 nan 0.000 0.453 88 V N 1.075 120.916 119.914 -0.122 0.000 2.343 88 V HA -0.263 3.376 4.120 -0.802 0.000 0.247 88 V C 2.282 178.293 176.094 -0.138 0.000 1.051 88 V CA 1.585 63.789 62.300 -0.160 0.000 1.036 88 V CB -0.346 31.338 31.823 -0.233 0.000 0.654 88 V HN 0.325 nan 8.190 nan 0.000 0.451 89 I N -0.028 120.470 120.570 -0.120 0.000 2.264 89 I HA -0.203 3.486 4.170 -0.802 0.000 0.248 89 I C 2.369 178.442 176.117 -0.073 0.000 1.111 89 I CA 1.425 62.667 61.300 -0.096 0.000 1.382 89 I CB -0.316 37.633 38.000 -0.084 0.000 1.060 89 I HN 0.378 nan 8.210 nan 0.000 0.418 90 E N -0.093 120.067 120.200 -0.066 0.000 2.442 90 E HA 0.040 3.909 4.350 -0.802 0.000 0.195 90 E C 0.967 177.539 176.600 -0.046 0.000 1.030 90 E CA 0.111 56.481 56.400 -0.049 0.000 0.869 90 E CB 0.129 29.803 29.700 -0.043 0.000 0.857 90 E HN 0.227 nan 8.360 nan 0.000 0.505 91 S N 1.218 116.885 115.700 -0.056 0.000 2.565 91 S HA 0.045 4.034 4.470 -0.802 0.000 0.274 91 S C 0.579 175.157 174.600 -0.036 0.000 1.309 91 S CA -0.579 57.593 58.200 -0.047 0.000 1.043 91 S CB 0.944 64.107 63.200 -0.061 0.000 0.939 91 S HN -0.104 nan 8.310 nan 0.000 0.504 92 D N 2.289 122.676 120.400 -0.022 0.000 2.347 92 D HA 0.089 4.249 4.640 -0.802 0.000 0.215 92 D C -0.093 176.208 176.300 0.001 0.000 0.976 92 D CA 0.730 54.724 54.000 -0.010 0.000 0.884 92 D CB 0.218 41.015 40.800 -0.006 0.000 0.915 92 D HN 0.374 nan 8.370 nan 0.000 0.526 93 S N 1.114 116.812 115.700 -0.003 0.000 2.112 93 S HA 0.174 4.163 4.470 -0.802 0.000 0.151 93 S C -1.866 172.735 174.600 0.003 0.000 1.723 93 S CA -0.953 57.258 58.200 0.019 0.000 1.263 93 S CB 2.092 65.303 63.200 0.019 0.000 1.194 93 S HN 0.062 nan 8.310 nan 0.000 0.419 94 P HA -0.049 nan 4.420 nan 0.000 0.218 94 P C 0.756 177.924 177.300 -0.220 0.000 1.149 94 P CA 0.923 63.936 63.100 -0.146 0.000 0.817 94 P CB 0.069 31.646 31.700 -0.206 0.000 0.785 95 W N 1.102 122.346 121.300 -0.093 0.000 2.409 95 W HA -0.029 4.149 4.660 -0.802 0.000 0.299 95 W C 2.746 179.182 176.519 -0.139 0.000 1.203 95 W CA 1.162 58.435 57.345 -0.120 0.000 1.298 95 W CB -0.721 28.678 29.460 -0.101 0.000 1.127 95 W HN 0.066 nan 8.180 nan 0.000 0.528 96 E N -0.258 120.006 120.200 0.106 0.000 2.085 96 E HA -0.214 3.655 4.350 -0.802 0.000 0.194 96 E C 1.846 178.417 176.600 -0.048 0.000 0.994 96 E CA 2.176 58.586 56.400 0.017 0.000 0.801 96 E CB -0.228 29.484 29.700 0.021 0.000 0.743 96 E HN 0.084 nan 8.360 nan 0.000 0.453 97 T N 1.562 116.080 114.554 -0.061 0.000 2.708 97 T HA -0.180 3.689 4.350 -0.802 0.000 0.266 97 T C 1.805 176.434 174.700 -0.117 0.000 1.037 97 T CA 1.236 63.287 62.100 -0.082 0.000 1.146 97 T CB -0.353 68.462 68.868 -0.089 0.000 0.865 97 T HN 0.139 nan 8.240 nan 0.000 0.435 98 L N 1.377 122.485 121.223 -0.192 0.000 2.042 98 L HA -0.075 3.784 4.340 -0.802 0.000 0.210 98 L C 2.404 179.111 176.870 -0.271 0.000 1.076 98 L CA 1.754 56.453 54.840 -0.236 0.000 0.749 98 L CB -0.419 41.414 42.059 -0.376 0.000 0.893 98 L HN 0.089 nan 8.230 nan 0.000 0.432 99 R N -0.761 119.479 120.500 -0.435 0.000 2.241 99 R HA -0.073 3.786 4.340 -0.802 0.000 0.224 99 R C 2.129 178.227 176.300 -0.336 0.000 1.101 99 R CA 1.110 56.725 56.100 -0.809 0.000 0.995 99 R CB -0.457 29.520 30.300 -0.537 0.000 0.870 99 R HN 0.645 nan 8.270 nan 0.000 0.463 100 S N -0.045 115.582 115.700 -0.120 0.000 2.562 100 S HA -0.028 3.961 4.470 -0.802 0.000 0.221 100 S C 0.494 175.155 174.600 0.103 0.000 0.975 100 S CA -0.425 57.774 58.200 -0.002 0.000 0.918 100 S CB -0.257 62.944 63.200 0.001 0.000 0.772 100 S HN 0.187 nan 8.310 nan 0.000 0.531 101 F N 3.117 123.054 119.950 -0.021 0.000 2.623 101 F HA 0.147 4.195 4.527 -0.799 0.000 0.383 101 F C 1.317 177.182 175.800 0.108 0.000 1.077 101 F CA -1.433 56.597 58.000 0.051 0.000 1.268 101 F CB 0.060 39.106 39.000 0.077 0.000 1.053 101 F HN 0.147 nan 8.300 nan 0.000 0.571 102 Y N 5.431 125.359 120.300 -0.622 0.000 2.151 102 Y HA -0.271 3.796 4.550 -0.804 0.000 0.284 102 Y C 1.470 177.086 175.900 -0.474 0.000 1.166 102 Y CA 2.066 59.807 58.100 -0.597 0.000 1.163 102 Y CB -0.511 37.457 38.460 -0.820 0.000 0.974 102 Y HN 0.544 nan 8.280 nan 0.000 0.511 103 F N -1.759 117.813 119.950 -0.631 0.000 2.797 103 F HA 0.051 4.096 4.527 -0.804 0.000 0.302 103 F C 1.877 177.787 175.800 0.182 0.000 1.130 103 F CA -0.423 57.441 58.000 -0.226 0.000 1.387 103 F CB -1.344 37.675 39.000 0.033 0.000 1.107 103 F HN 0.098 nan 8.300 nan 0.000 0.577 104 Y N 3.242 123.697 120.300 0.258 0.000 2.069 104 Y HA -0.234 3.835 4.550 -0.802 0.000 0.278 104 Y C -0.389 175.679 175.900 0.281 0.000 1.175 104 Y CA 2.203 60.508 58.100 0.342 0.000 1.134 104 Y CB -1.640 36.965 38.460 0.242 0.000 0.965 104 Y HN -0.072 nan 8.280 nan 0.000 0.498 105 P HA -0.192 nan 4.420 nan 0.000 0.218 105 P C 0.972 178.309 177.300 0.061 0.000 1.148 105 P CA 1.981 65.164 63.100 0.139 0.000 0.822 105 P CB -0.201 31.573 31.700 0.123 0.000 0.784 106 R N -1.152 119.399 120.500 0.085 0.000 2.081 106 R HA -0.129 3.730 4.340 -0.802 0.000 0.235 106 R C 2.640 178.914 176.300 -0.043 0.000 1.131 106 R CA 1.329 57.431 56.100 0.004 0.000 0.960 106 R CB -1.044 29.246 30.300 -0.018 0.000 0.856 106 R HN 0.261 nan 8.270 nan 0.000 0.436 107 Y N 1.304 121.575 120.300 -0.049 0.000 2.165 107 Y HA -0.193 3.877 4.550 -0.800 0.000 0.286 107 Y C 2.328 178.171 175.900 -0.094 0.000 1.155 107 Y CA 1.226 59.281 58.100 -0.075 0.000 1.164 107 Y CB -0.250 38.158 38.460 -0.087 0.000 0.978 107 Y HN -0.012 nan 8.280 nan 0.000 0.513 108 L N -0.347 120.878 121.223 0.002 0.000 2.017 108 L HA -0.237 3.622 4.340 -0.802 0.000 0.208 108 L C 2.467 179.362 176.870 0.041 0.000 1.073 108 L CA 1.831 56.678 54.840 0.012 0.000 0.745 108 L CB -0.569 41.476 42.059 -0.024 0.000 0.894 108 L HN 0.276 nan 8.230 nan 0.000 0.432 109 E N 0.488 120.693 120.200 0.007 0.000 2.047 109 E HA -0.262 3.607 4.350 -0.802 0.000 0.191 109 E C 2.241 178.820 176.600 -0.036 0.000 0.987 109 E CA 1.033 57.427 56.400 -0.009 0.000 0.799 109 E CB -0.007 29.678 29.700 -0.025 0.000 0.752 109 E HN 0.256 nan 8.360 nan 0.000 0.449 110 L N 0.889 122.072 121.223 -0.067 0.000 2.012 110 L HA -0.200 3.659 4.340 -0.802 0.000 0.210 110 L C 2.198 179.021 176.870 -0.078 0.000 1.073 110 L CA 1.522 56.300 54.840 -0.103 0.000 0.748 110 L CB -0.542 41.412 42.059 -0.175 0.000 0.891 110 L HN 0.261 nan 8.230 nan 0.000 0.431 111 L N -0.335 120.876 121.223 -0.020 0.000 2.083 111 L HA -0.231 3.628 4.340 -0.802 0.000 0.209 111 L C 2.577 179.380 176.870 -0.112 0.000 1.083 111 L CA 1.734 56.563 54.840 -0.018 0.000 0.752 111 L CB -1.148 40.997 42.059 0.142 0.000 0.899 111 L HN 0.426 nan 8.230 nan 0.000 0.433 112 K N -0.388 120.020 120.400 0.012 0.000 2.032 112 K HA -0.189 3.650 4.320 -0.802 0.000 0.209 112 K C 1.817 178.348 176.600 -0.115 0.000 1.048 112 K CA 1.377 57.672 56.287 0.014 0.000 0.927 112 K CB -0.094 32.440 32.500 0.056 0.000 0.712 112 K HN 0.355 nan 8.250 nan 0.000 0.441 113 N N 1.259 119.889 118.700 -0.117 0.000 2.061 113 N HA -0.190 4.069 4.740 -0.802 0.000 0.193 113 N C 1.616 176.987 175.510 -0.233 0.000 1.030 113 N CA 1.514 54.477 53.050 -0.144 0.000 0.856 113 N CB -0.234 38.178 38.487 -0.125 0.000 1.023 113 N HN 0.358 nan 8.380 nan 0.000 0.424 114 E N 0.472 120.500 120.200 -0.286 0.000 2.107 114 E HA 0.039 3.908 4.350 -0.802 0.000 0.191 114 E C 1.970 178.035 176.600 -0.893 0.000 0.982 114 E CA 0.806 56.960 56.400 -0.411 0.000 0.809 114 E CB -0.067 29.496 29.700 -0.229 0.000 0.756 114 E HN 0.348 nan 8.360 nan 0.000 0.459 115 A N 1.498 123.730 122.820 -0.979 0.000 1.933 115 A HA -0.115 3.724 4.320 -0.802 0.000 0.218 115 A C 2.348 179.514 177.584 -0.697 0.000 1.175 115 A CA 1.636 52.903 52.037 -1.283 0.000 0.628 115 A CB -0.534 17.951 19.000 -0.859 0.000 0.814 115 A HN 0.289 nan 8.150 nan 0.000 0.444 116 A N -0.463 122.115 122.820 -0.403 0.000 1.873 116 A HA 0.023 3.862 4.320 -0.802 0.000 0.215 116 A C 2.118 179.565 177.584 -0.227 0.000 1.186 116 A CA 1.604 53.505 52.037 -0.227 0.000 0.616 116 A CB -0.679 18.236 19.000 -0.143 0.000 0.823 116 A HN 0.673 nan 8.150 nan 0.000 0.442 117 L N 0.072 121.134 121.223 -0.269 0.000 2.042 117 L HA -0.058 3.801 4.340 -0.802 0.000 0.210 117 L C 2.149 178.916 176.870 -0.173 0.000 1.076 117 L CA 2.385 57.107 54.840 -0.195 0.000 0.749 117 L CB -0.719 41.220 42.059 -0.200 0.000 0.893 117 L HN 0.295 nan 8.230 nan 0.000 0.432 118 G N -1.837 106.765 108.800 -0.329 0.000 3.042 118 G HA2 0.003 3.482 3.960 -0.802 0.000 0.212 118 G HA3 0.003 3.482 3.960 -0.802 0.000 0.212 118 G C 0.573 175.496 174.900 0.039 0.000 1.166 118 G CA -0.122 44.904 45.100 -0.123 0.000 0.767 118 G HN 0.419 nan 8.290 nan 0.000 0.546 119 R N -0.632 119.821 120.500 -0.078 0.000 3.322 119 R HA -0.152 3.708 4.340 -0.802 0.000 0.253 119 R C -0.605 175.822 176.300 0.212 0.000 0.987 119 R CA 0.033 56.161 56.100 0.047 0.000 0.666 119 R CB -2.105 28.249 30.300 0.090 0.000 1.072 119 R HN 0.235 nan 8.270 nan 0.000 0.447 120 F N 1.033 120.983 119.950 -0.000 0.000 2.578 120 F HA 0.117 4.163 4.527 -0.801 0.000 0.376 120 F C 1.534 177.371 175.800 0.061 0.000 1.085 120 F CA 0.057 58.066 58.000 0.014 0.000 1.260 120 F CB 0.304 39.271 39.000 -0.054 0.000 1.095 120 F HN -0.035 nan 8.300 nan 0.000 0.573 121 R N 2.813 123.462 120.500 0.248 0.000 2.670 121 R HA 0.374 4.233 4.340 -0.802 0.000 0.289 121 R C -0.119 176.261 176.300 0.134 0.000 0.965 121 R CA -1.187 55.013 56.100 0.167 0.000 0.899 121 R CB 2.061 32.432 30.300 0.118 0.000 1.173 121 R HN 0.621 nan 8.270 nan 0.000 0.456 122 R N 0.143 120.715 120.500 0.119 0.000 2.583 122 R HA 0.024 3.883 4.340 -0.802 0.000 0.274 122 R C 1.047 177.383 176.300 0.060 0.000 0.998 122 R CA 1.509 57.661 56.100 0.086 0.000 1.081 122 R CB 0.068 30.405 30.300 0.061 0.000 0.940 122 R HN 1.017 nan 8.270 nan 0.000 0.413 123 G N 1.734 110.562 108.800 0.048 0.000 2.225 123 G HA2 -0.316 3.163 3.960 -0.802 0.000 0.254 123 G HA3 -0.316 3.163 3.960 -0.802 0.000 0.254 123 G C 0.087 175.006 174.900 0.032 0.000 0.988 123 G CA 0.105 45.227 45.100 0.036 0.000 0.625 123 G HN 0.640 nan 8.290 nan 0.000 0.527 124 E N 0.612 120.832 120.200 0.033 0.000 2.418 124 E HA 0.342 4.211 4.350 -0.802 0.000 0.261 124 E C 0.615 177.219 176.600 0.006 0.000 1.070 124 E CA -0.121 56.292 56.400 0.022 0.000 0.931 124 E CB 0.433 30.144 29.700 0.018 0.000 0.954 124 E HN 0.336 nan 8.360 nan 0.000 0.439 125 R N 0.880 121.395 120.500 0.026 0.000 2.254 125 R HA 0.468 4.327 4.340 -0.802 0.000 0.318 125 R C -0.729 175.597 176.300 0.043 0.000 1.031 125 R CA -0.394 55.732 56.100 0.044 0.000 0.905 125 R CB 1.407 31.758 30.300 0.085 0.000 1.050 125 R HN 0.413 nan 8.270 nan 0.000 0.456 126 A N 2.891 125.708 122.820 -0.005 0.000 2.365 126 A HA 0.609 4.448 4.320 -0.802 0.000 0.318 126 A C -0.765 176.798 177.584 -0.035 0.000 1.091 126 A CA -0.661 51.347 52.037 -0.047 0.000 0.763 126 A CB 1.656 20.553 19.000 -0.170 0.000 1.248 126 A HN 0.447 nan 8.150 nan 0.000 0.442 127 V N 1.741 121.588 119.914 -0.112 0.000 2.459 127 V HA 0.503 4.143 4.120 -0.802 0.000 0.295 127 V C -1.064 174.974 176.094 -0.094 0.000 1.029 127 V CA -0.300 61.894 62.300 -0.178 0.000 0.874 127 V CB 1.362 32.893 31.823 -0.486 0.000 0.985 127 V HN 0.776 nan 8.190 nan 0.000 0.438 128 F N 5.788 125.644 119.950 -0.156 0.000 2.427 128 F HA 0.645 4.690 4.527 -0.803 0.000 0.348 128 F C -0.215 175.516 175.800 -0.114 0.000 1.125 128 F CA -0.676 57.255 58.000 -0.114 0.000 0.989 128 F CB 1.055 40.016 39.000 -0.066 0.000 1.165 128 F HN 0.358 nan 8.300 nan 0.000 0.442 129 I N 6.115 126.301 120.570 -0.640 0.000 2.312 129 I HA 0.467 4.156 4.170 -0.802 0.000 0.291 129 I C 0.581 176.377 176.117 -0.535 0.000 1.031 129 I CA -0.189 60.836 61.300 -0.459 0.000 1.293 129 I CB 0.796 38.568 38.000 -0.381 0.000 1.403 129 I HN 0.907 nan 8.210 nan 0.000 0.484 130 G N 4.102 112.784 108.800 -0.197 0.000 2.797 130 G HA2 -0.127 3.352 3.960 -0.802 0.000 0.192 130 G HA3 -0.127 3.352 3.960 -0.802 0.000 0.192 130 G C 0.630 175.659 174.900 0.214 0.000 1.101 130 G CA -0.253 44.818 45.100 -0.048 0.000 0.930 130 G HN 0.900 nan 8.290 nan 0.000 0.512 131 G N 0.115 109.051 108.800 0.226 0.000 2.402 131 G HA2 0.491 3.970 3.960 -0.802 0.000 0.216 131 G HA3 0.491 3.970 3.960 -0.802 0.000 0.216 131 G C 1.621 176.594 174.900 0.121 0.000 1.162 131 G CA 1.821 47.071 45.100 0.249 0.000 0.777 131 G HN 2.394 nan 8.290 nan 0.000 0.539 132 G N -0.671 108.170 108.800 0.067 0.000 2.829 132 G HA2 -0.075 3.404 3.960 -0.802 0.000 0.628 132 G HA3 -0.075 3.404 3.960 -0.802 0.000 0.628 132 G C -1.378 173.504 174.900 -0.031 0.000 1.412 132 G CA -0.070 45.042 45.100 0.021 0.000 0.864 132 G HN 0.159 nan 8.290 nan 0.000 0.544 133 P HA 0.087 nan 4.420 nan 0.000 0.218 133 P C 0.907 178.121 177.300 -0.144 0.000 1.149 133 P CA 0.936 63.986 63.100 -0.084 0.000 0.817 133 P CB 0.205 31.860 31.700 -0.075 0.000 0.785 134 L N 1.107 122.214 121.223 -0.194 0.000 2.408 134 L HA 0.406 4.265 4.340 -0.802 0.000 0.257 134 L C -2.449 174.240 176.870 -0.301 0.000 1.053 134 L CA -2.205 52.445 54.840 -0.317 0.000 0.922 134 L CB 1.108 42.845 42.059 -0.536 0.000 1.261 134 L HN -0.173 nan 8.230 nan 0.000 0.458 135 P HA 0.054 nan 4.420 nan 0.000 0.220 135 P C 1.192 178.318 177.300 -0.290 0.000 1.806 135 P CA 0.022 62.989 63.100 -0.221 0.000 0.976 135 P CB 0.348 31.959 31.700 -0.149 0.000 1.952 136 L N 0.402 121.404 121.223 -0.369 0.000 2.042 136 L HA -0.184 3.675 4.340 -0.802 0.000 0.210 136 L C 2.140 178.857 176.870 -0.255 0.000 1.076 136 L CA 1.884 56.495 54.840 -0.382 0.000 0.749 136 L CB -0.756 40.867 42.059 -0.726 0.000 0.893 136 L HN 0.148 nan 8.230 nan 0.000 0.432 137 T N -0.848 113.517 114.554 -0.314 0.000 2.674 137 T HA -0.144 3.726 4.350 -0.802 0.000 0.265 137 T C 1.672 176.203 174.700 -0.281 0.000 1.039 137 T CA 1.301 63.214 62.100 -0.312 0.000 1.150 137 T CB -0.616 67.829 68.868 -0.705 0.000 0.864 137 T HN 0.586 nan 8.240 nan 0.000 0.427 138 G N 1.316 109.884 108.800 -0.386 0.000 2.476 138 G HA2 -0.195 3.284 3.960 -0.802 0.000 0.218 138 G HA3 -0.195 3.284 3.960 -0.802 0.000 0.218 138 G C 1.549 176.413 174.900 -0.060 0.000 1.164 138 G CA 0.757 45.750 45.100 -0.179 0.000 0.768 138 G HN 0.491 nan 8.290 nan 0.000 0.560 139 I N 0.360 120.886 120.570 -0.073 0.000 2.127 139 I HA -0.185 3.504 4.170 -0.802 0.000 0.241 139 I C 2.764 178.967 176.117 0.143 0.000 1.075 139 I CA 0.921 62.227 61.300 0.009 0.000 1.334 139 I CB -0.216 37.735 38.000 -0.082 0.000 1.040 139 I HN 0.140 nan 8.210 nan 0.000 0.405 140 L N -0.103 121.203 121.223 0.138 0.000 2.093 140 L HA -0.204 3.655 4.340 -0.802 0.000 0.208 140 L C 2.517 179.582 176.870 0.324 0.000 1.085 140 L CA 1.111 56.106 54.840 0.258 0.000 0.755 140 L CB -0.526 41.676 42.059 0.238 0.000 0.904 140 L HN 0.268 nan 8.230 nan 0.000 0.435 141 L N -0.861 120.510 121.223 0.246 0.000 2.079 141 L HA -0.256 3.604 4.340 -0.802 0.000 0.210 141 L C 2.810 179.803 176.870 0.206 0.000 1.081 141 L CA 1.493 56.482 54.840 0.248 0.000 0.752 141 L CB -0.455 41.635 42.059 0.052 0.000 0.896 141 L HN 0.281 nan 8.230 nan 0.000 0.433 142 S N -1.216 114.576 115.700 0.154 0.000 2.356 142 S HA -0.207 3.782 4.470 -0.802 0.000 0.219 142 S C 2.070 176.757 174.600 0.145 0.000 1.036 142 S CA 0.909 59.188 58.200 0.131 0.000 0.965 142 S CB -0.215 63.053 63.200 0.112 0.000 0.864 142 S HN 0.569 nan 8.310 nan 0.000 0.471 143 H N 0.364 119.490 119.070 0.093 0.000 2.353 143 H HA 0.041 4.116 4.556 -0.802 0.000 0.300 143 H C 1.665 176.968 175.328 -0.043 0.000 1.090 143 H CA 2.240 58.326 56.048 0.063 0.000 1.327 143 H CB -0.142 29.734 29.762 0.190 0.000 1.383 143 H HN 0.280 nan 8.280 nan 0.000 0.508 144 V N -1.187 118.663 119.914 -0.107 0.000 2.690 144 V HA -0.061 3.578 4.120 -0.802 0.000 0.240 144 V C 1.270 177.041 176.094 -0.539 0.000 1.078 144 V CA 0.943 62.986 62.300 -0.427 0.000 1.102 144 V CB -0.339 31.160 31.823 -0.541 0.000 0.800 144 V HN 0.357 nan 8.190 nan 0.000 0.479 145 Y N 0.971 121.305 120.300 0.055 0.000 2.482 145 Y HA 0.455 4.524 4.550 -0.802 0.000 0.270 145 Y C 1.959 177.886 175.900 0.046 0.000 1.152 145 Y CA 0.330 58.477 58.100 0.078 0.000 1.292 145 Y CB -0.248 38.311 38.460 0.165 0.000 1.070 145 Y HN 0.327 nan 8.280 nan 0.000 0.528 146 G N 0.952 109.801 108.800 0.082 0.000 2.249 146 G HA2 -0.335 3.144 3.960 -0.802 0.000 0.273 146 G HA3 -0.335 3.144 3.960 -0.802 0.000 0.273 146 G C 0.131 175.072 174.900 0.069 0.000 1.036 146 G CA 0.221 45.355 45.100 0.055 0.000 0.824 146 G HN 0.283 nan 8.290 nan 0.000 0.504 147 M N -0.779 118.869 119.600 0.080 0.000 2.291 147 M HA 0.427 4.426 4.480 -0.802 0.000 0.324 147 M C 0.996 177.313 176.300 0.028 0.000 1.148 147 M CA -0.307 55.012 55.300 0.032 0.000 1.104 147 M CB 0.972 33.553 32.600 -0.033 0.000 1.483 147 M HN 0.104 nan 8.290 nan 0.000 0.467 148 R N 1.128 121.638 120.500 0.017 0.000 2.207 148 R HA 0.520 4.379 4.340 -0.802 0.000 0.334 148 R C -1.341 174.968 176.300 0.016 0.000 1.013 148 R CA -0.444 55.669 56.100 0.022 0.000 0.858 148 R CB 0.696 31.012 30.300 0.026 0.000 1.094 148 R HN 0.415 nan 8.270 nan 0.000 0.457 149 V N 3.426 123.350 119.914 0.017 0.000 2.555 149 V HA 0.301 3.941 4.120 -0.802 0.000 0.302 149 V C -0.230 175.872 176.094 0.014 0.000 1.038 149 V CA -1.023 61.282 62.300 0.010 0.000 0.887 149 V CB 1.961 33.788 31.823 0.006 0.000 0.991 149 V HN 0.704 nan 8.190 nan 0.000 0.434 150 N N 2.541 121.247 118.700 0.011 0.000 2.417 150 N HA 0.508 4.767 4.740 -0.802 0.000 0.274 150 N C -0.940 174.582 175.510 0.019 0.000 0.987 150 N CA -0.240 52.814 53.050 0.006 0.000 0.912 150 N CB 2.344 40.828 38.487 -0.006 0.000 1.177 150 N HN 0.395 nan 8.380 nan 0.000 0.490 151 V N 2.625 122.558 119.914 0.032 0.000 2.394 151 V HA 0.341 3.980 4.120 -0.802 0.000 0.282 151 V C 0.199 176.319 176.094 0.043 0.000 1.031 151 V CA -0.693 61.656 62.300 0.082 0.000 0.881 151 V CB 1.749 33.611 31.823 0.064 0.000 0.982 151 V HN 0.272 nan 8.190 nan 0.000 0.451 152 V N 4.287 124.223 119.914 0.037 0.000 2.398 152 V HA 0.574 4.213 4.120 -0.802 0.000 0.286 152 V C -0.274 175.820 176.094 0.000 0.000 1.026 152 V CA -0.484 61.808 62.300 -0.013 0.000 0.868 152 V CB 1.610 33.392 31.823 -0.069 0.000 0.982 152 V HN 0.961 nan 8.190 nan 0.000 0.443 153 E N 3.457 123.655 120.200 -0.003 0.000 2.246 153 E HA 0.415 4.284 4.350 -0.802 0.000 0.266 153 E C 0.055 176.649 176.600 -0.010 0.000 0.880 153 E CA -0.515 55.885 56.400 0.000 0.000 0.762 153 E CB 1.871 31.576 29.700 0.007 0.000 1.180 153 E HN 0.532 nan 8.360 nan 0.000 0.416 154 I N 2.329 122.892 120.570 -0.011 0.000 2.500 154 I HA 0.042 3.731 4.170 -0.802 0.000 0.252 154 I C -0.035 176.077 176.117 -0.007 0.000 1.142 154 I CA 0.553 61.846 61.300 -0.011 0.000 1.451 154 I CB 0.404 38.398 38.000 -0.011 0.000 1.093 154 I HN 0.425 nan 8.210 nan 0.000 0.430 155 E N 1.743 121.940 120.200 -0.005 0.000 2.105 155 E HA 0.143 4.012 4.350 -0.802 0.000 0.285 155 E C -1.806 174.789 176.600 -0.007 0.000 1.055 155 E CA -1.943 54.455 56.400 -0.004 0.000 0.843 155 E CB 0.927 30.625 29.700 -0.002 0.000 1.067 155 E HN 0.203 nan 8.360 nan 0.000 0.398 156 P HA -0.140 nan 4.420 nan 0.000 0.216 156 P C 0.614 177.906 177.300 -0.013 0.000 1.150 156 P CA 1.047 64.141 63.100 -0.010 0.000 0.837 156 P CB 0.452 32.147 31.700 -0.009 0.000 0.786 157 D N -1.202 119.191 120.400 -0.012 0.000 2.183 157 D HA -0.081 4.078 4.640 -0.802 0.000 0.203 157 D C 1.887 178.175 176.300 -0.020 0.000 0.969 157 D CA 0.792 54.782 54.000 -0.015 0.000 0.842 157 D CB -0.452 40.340 40.800 -0.013 0.000 0.957 157 D HN 0.063 nan 8.370 nan 0.000 0.484 158 I N 1.297 121.856 120.570 -0.017 0.000 2.252 158 I HA -0.150 3.539 4.170 -0.802 0.000 0.245 158 I C 2.475 178.577 176.117 -0.026 0.000 1.102 158 I CA 0.565 61.852 61.300 -0.022 0.000 1.385 158 I CB -1.392 36.600 38.000 -0.014 0.000 1.064 158 I HN -0.123 nan 8.210 nan 0.000 0.414 159 A N 0.671 123.479 122.820 -0.019 0.000 1.883 159 A HA -0.235 3.604 4.320 -0.802 0.000 0.217 159 A C 2.276 179.844 177.584 -0.028 0.000 1.186 159 A CA 1.809 53.834 52.037 -0.020 0.000 0.624 159 A CB -0.727 18.264 19.000 -0.015 0.000 0.822 159 A HN 0.484 nan 8.150 nan 0.000 0.444 160 E N -0.517 119.667 120.200 -0.026 0.000 2.085 160 E HA -0.168 3.701 4.350 -0.802 0.000 0.194 160 E C 2.029 178.606 176.600 -0.038 0.000 0.994 160 E CA 1.034 57.417 56.400 -0.029 0.000 0.801 160 E CB -0.264 29.422 29.700 -0.024 0.000 0.743 160 E HN 0.605 nan 8.360 nan 0.000 0.453 161 L N 1.068 122.266 121.223 -0.042 0.000 2.017 161 L HA -0.206 3.653 4.340 -0.802 0.000 0.208 161 L C 2.699 179.527 176.870 -0.070 0.000 1.073 161 L CA 1.799 56.606 54.840 -0.054 0.000 0.745 161 L CB -0.446 41.581 42.059 -0.054 0.000 0.894 161 L HN 0.236 nan 8.230 nan 0.000 0.432 162 S N -0.569 115.090 115.700 -0.068 0.000 2.382 162 S HA -0.233 3.756 4.470 -0.802 0.000 0.228 162 S C 1.970 176.521 174.600 -0.081 0.000 1.027 162 S CA 0.898 59.048 58.200 -0.084 0.000 0.991 162 S CB -0.434 62.725 63.200 -0.069 0.000 0.823 162 S HN 0.432 nan 8.310 nan 0.000 0.469 163 R N 1.371 121.835 120.500 -0.060 0.000 2.081 163 R HA 0.033 3.892 4.340 -0.802 0.000 0.235 163 R C 2.539 178.802 176.300 -0.062 0.000 1.131 163 R CA 1.617 57.686 56.100 -0.053 0.000 0.960 163 R CB -0.285 29.992 30.300 -0.038 0.000 0.856 163 R HN 0.491 nan 8.270 nan 0.000 0.436 164 K N 0.176 120.537 120.400 -0.065 0.000 2.097 164 K HA -0.085 3.754 4.320 -0.802 0.000 0.206 164 K C 2.057 178.598 176.600 -0.098 0.000 1.049 164 K CA 1.144 57.389 56.287 -0.070 0.000 0.933 164 K CB -0.056 32.406 32.500 -0.064 0.000 0.717 164 K HN -0.013 nan 8.250 nan 0.000 0.442 165 V N 1.734 121.575 119.914 -0.121 0.000 2.261 165 V HA -0.257 3.382 4.120 -0.802 0.000 0.246 165 V C 2.155 178.139 176.094 -0.183 0.000 1.047 165 V CA 1.693 63.891 62.300 -0.170 0.000 1.015 165 V CB -0.373 31.332 31.823 -0.196 0.000 0.642 165 V HN 0.262 nan 8.190 nan 0.000 0.446 166 I N -0.001 120.482 120.570 -0.146 0.000 2.208 166 I HA -0.304 3.385 4.170 -0.802 0.000 0.245 166 I C 2.615 178.677 176.117 -0.091 0.000 1.097 166 I CA 2.164 63.391 61.300 -0.122 0.000 1.363 166 I CB -0.324 37.628 38.000 -0.080 0.000 1.051 166 I HN 0.432 nan 8.210 nan 0.000 0.413 167 E N 0.909 121.065 120.200 -0.074 0.000 2.106 167 E HA -0.170 3.700 4.350 -0.802 0.000 0.192 167 E C 2.304 178.870 176.600 -0.058 0.000 0.984 167 E CA 1.190 57.561 56.400 -0.048 0.000 0.806 167 E CB -0.229 29.447 29.700 -0.039 0.000 0.750 167 E HN 0.489 nan 8.360 nan 0.000 0.458 168 G N 1.065 109.810 108.800 -0.093 0.000 2.442 168 G HA2 -0.235 3.244 3.960 -0.802 0.000 0.219 168 G HA3 -0.235 3.244 3.960 -0.802 0.000 0.219 168 G C 1.476 176.301 174.900 -0.126 0.000 1.141 168 G CA 0.698 45.735 45.100 -0.105 0.000 0.763 168 G HN 0.239 nan 8.290 nan 0.000 0.554 169 L N 0.346 121.452 121.223 -0.195 0.000 2.554 169 L HA 0.245 4.104 4.340 -0.802 0.000 0.226 169 L C 2.066 178.980 176.870 0.073 0.000 1.137 169 L CA 0.415 55.096 54.840 -0.265 0.000 0.863 169 L CB -0.043 41.646 42.059 -0.617 0.000 0.985 169 L HN 0.362 nan 8.230 nan 0.000 0.451 170 G N 0.435 109.265 108.800 0.050 0.000 2.179 170 G HA2 -0.252 3.227 3.960 -0.802 0.000 0.257 170 G HA3 -0.252 3.227 3.960 -0.802 0.000 0.257 170 G C 0.168 175.154 174.900 0.143 0.000 1.010 170 G CA 0.132 45.296 45.100 0.107 0.000 0.736 170 G HN 0.126 nan 8.290 nan 0.000 0.513 171 V N 1.399 121.385 119.914 0.120 0.000 2.461 171 V HA 0.349 3.988 4.120 -0.802 0.000 0.275 171 V C 0.343 176.492 176.094 0.092 0.000 1.047 171 V CA -0.588 61.803 62.300 0.153 0.000 0.955 171 V CB 1.338 33.239 31.823 0.130 0.000 0.988 171 V HN 0.304 nan 8.190 nan 0.000 0.471 172 D N 3.233 123.692 120.400 0.098 0.000 2.340 172 D HA 0.474 4.633 4.640 -0.802 0.000 0.251 172 D C 1.133 177.469 176.300 0.059 0.000 1.080 172 D CA 0.724 54.762 54.000 0.063 0.000 0.971 172 D CB 1.564 42.397 40.800 0.056 0.000 1.137 172 D HN 0.836 nan 8.370 nan 0.000 0.475 173 G N -0.506 108.318 108.800 0.041 0.000 2.160 173 G HA2 -0.203 3.276 3.960 -0.802 0.000 0.251 173 G HA3 -0.203 3.276 3.960 -0.802 0.000 0.251 173 G C -0.161 174.759 174.900 0.032 0.000 1.008 173 G CA 0.185 45.307 45.100 0.037 0.000 0.724 173 G HN 0.382 nan 8.290 nan 0.000 0.514 174 V N 1.109 121.038 119.914 0.026 0.000 2.380 174 V HA 0.450 4.089 4.120 -0.802 0.000 0.286 174 V C 0.119 176.214 176.094 0.003 0.000 1.015 174 V CA -1.135 61.172 62.300 0.012 0.000 0.834 174 V CB 1.635 33.462 31.823 0.005 0.000 1.009 174 V HN 0.434 nan 8.190 nan 0.000 0.428 175 N N 3.208 121.911 118.700 0.004 0.000 2.405 175 N HA 0.623 4.882 4.740 -0.802 0.000 0.299 175 N C -1.372 174.136 175.510 -0.003 0.000 1.075 175 N CA -0.352 52.698 53.050 0.000 0.000 0.884 175 N CB 2.393 40.883 38.487 0.005 0.000 1.194 175 N HN 0.386 nan 8.380 nan 0.000 0.491 176 V N 4.492 124.401 119.914 -0.008 0.000 2.417 176 V HA 0.439 4.078 4.120 -0.802 0.000 0.291 176 V C 0.234 176.323 176.094 -0.008 0.000 1.024 176 V CA -0.676 61.619 62.300 -0.008 0.000 0.861 176 V CB 1.275 33.089 31.823 -0.015 0.000 0.985 176 V HN 0.548 nan 8.190 nan 0.000 0.436 177 I N 3.616 124.181 120.570 -0.009 0.000 2.336 177 I HA 0.308 3.997 4.170 -0.802 0.000 0.292 177 I C 0.369 176.477 176.117 -0.015 0.000 0.991 177 I CA -0.119 61.173 61.300 -0.014 0.000 1.227 177 I CB 1.714 39.702 38.000 -0.020 0.000 1.366 177 I HN 0.502 nan 8.210 nan 0.000 0.466 178 T N 5.285 119.830 114.554 -0.015 0.000 2.728 178 T HA 0.621 4.490 4.350 -0.802 0.000 0.296 178 T C 0.313 175.003 174.700 -0.017 0.000 0.940 178 T CA -0.356 61.735 62.100 -0.014 0.000 1.013 178 T CB 1.000 69.860 68.868 -0.013 0.000 0.912 178 T HN 1.001 nan 8.240 nan 0.000 0.484 179 G N 3.317 112.106 108.800 -0.019 0.000 2.324 179 G HA2 0.405 3.884 3.960 -0.802 0.000 0.293 179 G HA3 0.405 3.884 3.960 -0.802 0.000 0.293 179 G C -1.686 173.199 174.900 -0.025 0.000 1.297 179 G CA -0.774 44.314 45.100 -0.020 0.000 0.853 179 G HN 0.662 nan 8.290 nan 0.000 0.535 180 D N -1.445 118.941 120.400 -0.023 0.000 2.539 180 D HA 0.386 4.546 4.640 -0.802 0.000 0.276 180 D C 1.505 177.781 176.300 -0.040 0.000 1.206 180 D CA 0.161 54.144 54.000 -0.029 0.000 1.081 180 D CB 0.398 41.190 40.800 -0.014 0.000 1.142 180 D HN 0.523 nan 8.370 nan 0.000 0.595 181 E N -0.823 119.349 120.200 -0.047 0.000 2.333 181 E HA -0.180 3.689 4.350 -0.802 0.000 0.198 181 E C 1.329 177.928 176.600 -0.001 0.000 1.007 181 E CA 1.044 57.408 56.400 -0.059 0.000 0.845 181 E CB -1.027 28.622 29.700 -0.085 0.000 0.766 181 E HN 0.450 nan 8.360 nan 0.000 0.507 182 T N 1.425 115.999 114.554 0.034 0.000 3.051 182 T HA -0.045 3.824 4.350 -0.802 0.000 0.269 182 T C 1.797 176.450 174.700 -0.079 0.000 1.127 182 T CA 1.154 63.294 62.100 0.067 0.000 1.107 182 T CB -0.351 68.575 68.868 0.097 0.000 0.898 182 T HN 0.332 nan 8.240 nan 0.000 0.517 183 V N 1.312 121.187 119.914 -0.066 0.000 2.867 183 V HA -0.107 3.532 4.120 -0.802 0.000 0.260 183 V C 2.145 178.186 176.094 -0.088 0.000 1.099 183 V CA 1.565 63.816 62.300 -0.083 0.000 1.122 183 V CB -1.408 30.380 31.823 -0.058 0.000 0.708 183 V HN 0.733 nan 8.190 nan 0.000 0.490 184 I N -1.147 119.378 120.570 -0.076 0.000 2.700 184 I HA -0.121 3.568 4.170 -0.802 0.000 0.261 184 I C 2.104 178.271 176.117 0.083 0.000 1.219 184 I CA 2.142 63.450 61.300 0.015 0.000 1.463 184 I CB -0.793 37.197 38.000 -0.017 0.000 1.092 184 I HN 0.284 nan 8.210 nan 0.000 0.452 185 D N 2.186 122.441 120.400 -0.242 0.000 2.178 185 D HA -0.119 4.040 4.640 -0.802 0.000 0.201 185 D C 2.128 178.350 176.300 -0.131 0.000 0.980 185 D CA 1.624 55.396 54.000 -0.380 0.000 0.842 185 D CB -0.193 40.005 40.800 -1.003 0.000 0.948 185 D HN 0.467 nan 8.370 nan 0.000 0.472 186 G N -0.747 107.997 108.800 -0.093 0.000 3.141 186 G HA2 0.252 3.731 3.960 -0.802 0.000 0.218 186 G HA3 0.252 3.731 3.960 -0.802 0.000 0.218 186 G C 0.349 175.263 174.900 0.023 0.000 1.170 186 G CA -0.189 44.888 45.100 -0.037 0.000 0.769 186 G HN 0.211 nan 8.290 nan 0.000 0.546 187 L N -0.056 121.227 121.223 0.100 0.000 2.342 187 L HA 0.487 4.346 4.340 -0.802 0.000 0.271 187 L C -0.255 176.739 176.870 0.207 0.000 1.008 187 L CA -0.923 54.023 54.840 0.176 0.000 0.818 187 L CB 2.505 44.705 42.059 0.235 0.000 1.296 187 L HN -0.006 nan 8.230 nan 0.000 0.427 188 E N 2.612 122.894 120.200 0.135 0.000 2.227 188 E HA 0.510 4.379 4.350 -0.802 0.000 0.282 188 E C -1.737 174.965 176.600 0.169 0.000 1.015 188 E CA -0.486 55.929 56.400 0.025 0.000 0.823 188 E CB 0.977 30.679 29.700 0.002 0.000 1.081 188 E HN 0.396 nan 8.360 nan 0.000 0.396 189 F N 1.629 121.586 119.950 0.010 0.000 2.665 189 F HA 0.372 4.418 4.527 -0.801 0.000 0.308 189 F C -0.107 175.704 175.800 0.019 0.000 1.112 189 F CA -0.985 57.019 58.000 0.007 0.000 0.972 189 F CB 0.994 39.995 39.000 0.001 0.000 1.295 189 F HN 0.242 nan 8.300 nan 0.000 0.440 190 D N 0.769 121.270 120.400 0.169 0.000 2.216 190 D HA 0.040 4.199 4.640 -0.802 0.000 0.208 190 D C 0.187 176.600 176.300 0.188 0.000 0.960 190 D CA 1.427 55.496 54.000 0.116 0.000 0.861 190 D CB 1.335 42.183 40.800 0.079 0.000 0.985 190 D HN 0.343 nan 8.370 nan 0.000 0.493 191 V N 0.804 120.836 119.914 0.198 0.000 2.735 191 V HA 0.560 4.199 4.120 -0.802 0.000 0.310 191 V C -1.697 174.478 176.094 0.134 0.000 1.061 191 V CA -0.898 61.494 62.300 0.154 0.000 0.913 191 V CB 2.524 34.373 31.823 0.045 0.000 1.005 191 V HN -0.089 nan 8.190 nan 0.000 0.428 192 L N 6.735 128.017 121.223 0.098 0.000 2.341 192 L HA 0.749 4.608 4.340 -0.802 0.000 0.278 192 L C -0.477 176.356 176.870 -0.061 0.000 1.005 192 L CA -0.318 54.469 54.840 -0.088 0.000 0.818 192 L CB 1.710 43.709 42.059 -0.099 0.000 1.259 192 L HN 0.844 nan 8.230 nan 0.000 0.418 193 M N 5.013 124.550 119.600 -0.105 0.000 2.383 193 M HA 0.547 4.546 4.480 -0.802 0.000 0.325 193 M C -1.164 174.936 176.300 -0.333 0.000 1.092 193 M CA -0.901 54.351 55.300 -0.081 0.000 0.961 193 M CB 2.212 34.902 32.600 0.150 0.000 1.672 193 M HN 0.259 nan 8.290 nan 0.000 0.438 194 V N 2.565 122.314 119.914 -0.274 0.000 2.334 194 V HA 0.494 4.133 4.120 -0.802 0.000 0.281 194 V C 0.374 176.266 176.094 -0.337 0.000 1.016 194 V CA -1.040 61.031 62.300 -0.381 0.000 0.832 194 V CB 1.119 32.749 31.823 -0.322 0.000 0.999 194 V HN 1.002 nan 8.190 nan 0.000 0.439 195 A N 3.997 126.473 122.820 -0.573 0.000 2.555 195 A HA 0.439 4.278 4.320 -0.802 0.000 0.233 195 A C 1.752 179.308 177.584 -0.048 0.000 1.060 195 A CA 0.592 52.477 52.037 -0.253 0.000 0.759 195 A CB 0.205 19.098 19.000 -0.178 0.000 0.995 195 A HN 1.473 nan 8.150 nan 0.000 0.506 196 A N 1.578 124.418 122.820 0.032 0.000 1.986 196 A HA -0.087 3.752 4.320 -0.802 0.000 0.220 196 A C 1.474 179.095 177.584 0.062 0.000 1.171 196 A CA 1.973 54.055 52.037 0.074 0.000 0.640 196 A CB -0.363 18.646 19.000 0.015 0.000 0.811 196 A HN 0.758 nan 8.150 nan 0.000 0.451 197 L N -0.912 120.292 121.223 -0.032 0.000 2.607 197 L HA 0.353 4.213 4.340 -0.802 0.000 0.228 197 L C 1.208 178.098 176.870 0.032 0.000 1.123 197 L CA 0.179 54.968 54.840 -0.085 0.000 0.890 197 L CB -0.721 41.263 42.059 -0.126 0.000 1.103 197 L HN 0.314 nan 8.230 nan 0.000 0.468 198 A N 0.101 122.918 122.820 -0.005 0.000 2.488 198 A HA 0.460 4.299 4.320 -0.802 0.000 0.249 198 A C 0.308 177.900 177.584 0.013 0.000 1.083 198 A CA 0.118 52.127 52.037 -0.047 0.000 0.768 198 A CB 0.124 19.023 19.000 -0.169 0.000 1.017 198 A HN 0.197 nan 8.150 nan 0.000 0.496 199 E N 1.565 121.772 120.200 0.012 0.000 2.408 199 E HA 0.524 4.393 4.350 -0.802 0.000 0.275 199 E C -2.873 173.731 176.600 0.007 0.000 0.935 199 E CA -1.610 54.813 56.400 0.038 0.000 0.775 199 E CB 1.476 31.227 29.700 0.085 0.000 1.277 199 E HN 0.513 nan 8.360 nan 0.000 0.455 200 P HA 0.292 nan 4.420 nan 0.000 0.284 200 P C 0.507 177.826 177.300 0.031 0.000 1.253 200 P CA -0.516 62.600 63.100 0.027 0.000 0.800 200 P CB 1.137 32.849 31.700 0.020 0.000 0.961 201 K N 1.946 122.385 120.400 0.064 0.000 2.044 201 K HA -0.189 3.650 4.320 -0.802 0.000 0.210 201 K C 1.912 178.619 176.600 0.178 0.000 1.049 201 K CA 1.571 57.935 56.287 0.130 0.000 0.927 201 K CB -0.393 32.197 32.500 0.150 0.000 0.713 201 K HN 0.496 nan 8.250 nan 0.000 0.443 202 R N 1.074 121.637 120.500 0.105 0.000 2.083 202 R HA -0.119 3.740 4.340 -0.802 0.000 0.237 202 R C 2.492 178.854 176.300 0.103 0.000 1.137 202 R CA 1.601 57.761 56.100 0.099 0.000 0.951 202 R CB -0.128 30.198 30.300 0.045 0.000 0.851 202 R HN 0.112 nan 8.270 nan 0.000 0.434 203 R N 0.086 120.622 120.500 0.060 0.000 2.073 203 R HA -0.099 3.760 4.340 -0.802 0.000 0.234 203 R C 2.117 178.436 176.300 0.031 0.000 1.134 203 R CA 1.685 57.810 56.100 0.042 0.000 0.952 203 R CB -0.220 30.093 30.300 0.023 0.000 0.850 203 R HN 0.165 nan 8.270 nan 0.000 0.433 204 V N 0.797 120.699 119.914 -0.019 0.000 2.255 204 V HA -0.266 3.374 4.120 -0.802 0.000 0.247 204 V C 2.101 178.089 176.094 -0.176 0.000 1.051 204 V CA 1.976 64.188 62.300 -0.145 0.000 1.018 204 V CB -0.599 31.056 31.823 -0.280 0.000 0.641 204 V HN 0.247 nan 8.190 nan 0.000 0.445 205 F N -0.167 119.774 119.950 -0.015 0.000 2.186 205 F HA -0.073 3.973 4.527 -0.802 0.000 0.299 205 F C 2.597 178.532 175.800 0.225 0.000 1.090 205 F CA 1.163 59.191 58.000 0.048 0.000 1.307 205 F CB -0.441 38.527 39.000 -0.052 0.000 1.019 205 F HN -0.028 nan 8.300 nan 0.000 0.489 206 R N 0.431 121.097 120.500 0.276 0.000 2.081 206 R HA -0.141 3.718 4.340 -0.802 0.000 0.235 206 R C 1.796 178.178 176.300 0.137 0.000 1.131 206 R CA 1.552 57.758 56.100 0.177 0.000 0.960 206 R CB -1.358 28.990 30.300 0.080 0.000 0.856 206 R HN 0.415 nan 8.270 nan 0.000 0.436 207 N N 0.273 119.030 118.700 0.095 0.000 2.188 207 N HA -0.050 4.209 4.740 -0.802 0.000 0.184 207 N C 1.953 177.526 175.510 0.104 0.000 1.018 207 N CA 0.706 53.790 53.050 0.056 0.000 0.858 207 N CB -0.082 38.467 38.487 0.104 0.000 0.989 207 N HN 0.110 nan 8.380 nan 0.000 0.426 208 I N 0.612 121.286 120.570 0.173 0.000 2.208 208 I HA -0.336 3.353 4.170 -0.802 0.000 0.245 208 I C 2.437 178.761 176.117 0.344 0.000 1.097 208 I CA 1.137 62.589 61.300 0.253 0.000 1.363 208 I CB -0.403 37.700 38.000 0.172 0.000 1.051 208 I HN 0.383 nan 8.210 nan 0.000 0.413 209 H N 1.839 121.100 119.070 0.318 0.000 2.352 209 H HA -0.157 3.918 4.556 -0.802 0.000 0.299 209 H C 2.397 177.692 175.328 -0.054 0.000 1.097 209 H CA 1.733 57.841 56.048 0.099 0.000 1.311 209 H CB 0.104 29.835 29.762 -0.052 0.000 1.377 209 H HN 0.273 nan 8.280 nan 0.000 0.504 210 R N -0.712 119.736 120.500 -0.086 0.000 2.105 210 R HA -0.177 3.682 4.340 -0.802 0.000 0.239 210 R C 1.047 177.148 176.300 -0.332 0.000 1.135 210 R CA 1.690 57.562 56.100 -0.380 0.000 0.967 210 R CB -0.058 29.701 30.300 -0.902 0.000 0.861 210 R HN 0.385 nan 8.270 nan 0.000 0.442 211 Y N -1.140 119.213 120.300 0.089 0.000 2.557 211 Y HA 0.215 4.284 4.550 -0.802 0.000 0.247 211 Y C 0.323 176.296 175.900 0.122 0.000 1.164 211 Y CA -1.021 57.138 58.100 0.100 0.000 1.218 211 Y CB 0.445 38.984 38.460 0.131 0.000 1.210 211 Y HN -0.186 nan 8.280 nan 0.000 0.529 212 V N -2.053 117.992 119.914 0.218 0.000 2.994 212 V HA 0.755 4.394 4.120 -0.802 0.000 0.318 212 V C -0.375 175.748 176.094 0.049 0.000 1.085 212 V CA -1.041 61.362 62.300 0.172 0.000 0.998 212 V CB 1.976 33.970 31.823 0.285 0.000 1.063 212 V HN 0.087 nan 8.190 nan 0.000 0.447 213 D N -0.067 120.353 120.400 0.034 0.000 2.487 213 D HA 0.362 4.521 4.640 -0.802 0.000 0.262 213 D C 1.053 177.394 176.300 0.068 0.000 1.130 213 D CA 0.183 54.191 54.000 0.013 0.000 1.038 213 D CB 0.903 41.701 40.800 -0.004 0.000 1.142 213 D HN 0.777 nan 8.370 nan 0.000 0.575 214 T N -3.325 111.261 114.554 0.054 0.000 3.160 214 T HA 0.002 3.871 4.350 -0.802 0.000 0.257 214 T C 0.665 175.469 174.700 0.173 0.000 1.147 214 T CA 0.354 62.518 62.100 0.106 0.000 1.064 214 T CB -0.170 68.720 68.868 0.036 0.000 0.949 214 T HN 0.369 nan 8.240 nan 0.000 0.526 215 E N 1.221 121.514 120.200 0.155 0.000 2.460 215 E HA 0.116 3.985 4.350 -0.802 0.000 0.200 215 E C 0.299 177.099 176.600 0.335 0.000 1.011 215 E CA 0.140 56.643 56.400 0.171 0.000 0.912 215 E CB -0.014 29.728 29.700 0.071 0.000 0.953 215 E HN 0.413 nan 8.360 nan 0.000 0.494 216 T N 2.898 117.634 114.554 0.302 0.000 2.799 216 T HA 0.186 4.056 4.350 -0.802 0.000 0.296 216 T C 0.319 175.171 174.700 0.254 0.000 0.947 216 T CA -0.156 62.096 62.100 0.254 0.000 1.141 216 T CB 0.338 69.332 68.868 0.211 0.000 0.891 216 T HN -0.099 nan 8.240 nan 0.000 0.533 217 R N 3.067 123.682 120.500 0.192 0.000 2.370 217 R HA 0.385 4.244 4.340 -0.802 0.000 0.309 217 R C -0.213 176.056 176.300 -0.053 0.000 1.059 217 R CA 0.137 56.191 56.100 -0.077 0.000 0.981 217 R CB 0.028 30.384 30.300 0.094 0.000 0.972 217 R HN 0.583 nan 8.270 nan 0.000 0.437 218 I N 4.531 124.982 120.570 -0.198 0.000 2.418 218 I HA 0.356 4.045 4.170 -0.802 0.000 0.287 218 I C -0.340 175.737 176.117 -0.067 0.000 1.008 218 I CA -0.477 60.792 61.300 -0.052 0.000 1.104 218 I CB 1.483 39.485 38.000 0.004 0.000 1.264 218 I HN 0.418 nan 8.210 nan 0.000 0.438 219 I N 7.010 127.579 120.570 -0.002 0.000 2.362 219 I HA 0.330 4.019 4.170 -0.802 0.000 0.289 219 I C -0.778 175.365 176.117 0.043 0.000 0.994 219 I CA -0.801 60.484 61.300 -0.024 0.000 1.158 219 I CB 1.239 39.247 38.000 0.013 0.000 1.315 219 I HN 0.492 nan 8.210 nan 0.000 0.451 220 Y N 4.606 124.900 120.300 -0.009 0.000 2.528 220 Y HA 0.784 4.852 4.550 -0.803 0.000 0.335 220 Y C -0.634 175.261 175.900 -0.010 0.000 1.093 220 Y CA -1.263 56.847 58.100 0.017 0.000 1.134 220 Y CB 0.996 39.570 38.460 0.190 0.000 1.253 220 Y HN 0.379 nan 8.280 nan 0.000 0.478 221 R N 1.470 122.083 120.500 0.188 0.000 2.532 221 R HA 0.675 4.534 4.340 -0.802 0.000 0.295 221 R C -0.649 175.721 176.300 0.117 0.000 0.968 221 R CA -0.675 55.441 56.100 0.026 0.000 0.916 221 R CB 2.011 32.284 30.300 -0.045 0.000 1.124 221 R HN 0.956 nan 8.270 nan 0.000 0.463 222 T N 0.621 115.136 114.554 -0.065 0.000 2.647 222 T HA 0.520 4.389 4.350 -0.802 0.000 0.295 222 T C -1.909 172.580 174.700 -0.351 0.000 1.126 222 T CA -0.596 61.511 62.100 0.013 0.000 1.040 222 T CB 0.851 69.864 68.868 0.242 0.000 1.472 222 T HN 0.391 nan 8.240 nan 0.000 0.500 223 Y N 1.067 121.383 120.300 0.028 0.000 2.373 223 Y HA 0.568 4.636 4.550 -0.804 0.000 0.336 223 Y C 0.520 176.345 175.900 -0.125 0.000 0.979 223 Y CA -0.674 57.396 58.100 -0.051 0.000 1.080 223 Y CB 2.274 40.713 38.460 -0.035 0.000 1.190 223 Y HN 0.774 nan 8.280 nan 0.000 0.446 224 T N -0.621 113.850 114.554 -0.138 0.000 2.916 224 T HA 0.832 4.701 4.350 -0.802 0.000 0.292 224 T C 0.525 174.791 174.700 -0.723 0.000 1.064 224 T CA -0.267 61.575 62.100 -0.429 0.000 1.011 224 T CB 1.692 70.255 68.868 -0.508 0.000 1.152 224 T HN 1.297 nan 8.240 nan 0.000 0.510 225 G N 1.356 109.524 108.800 -1.054 0.000 2.564 225 G HA2 -0.280 3.199 3.960 -0.802 0.000 0.273 225 G HA3 -0.280 3.199 3.960 -0.802 0.000 0.273 225 G C 0.663 175.393 174.900 -0.284 0.000 1.242 225 G CA 0.559 45.188 45.100 -0.787 0.000 0.951 225 G HN 0.991 nan 8.290 nan 0.000 0.564 226 M N 0.437 119.956 119.600 -0.135 0.000 2.460 226 M HA 0.152 4.151 4.480 -0.802 0.000 0.263 226 M C 2.430 178.676 176.300 -0.090 0.000 1.071 226 M CA 1.724 56.967 55.300 -0.095 0.000 1.096 226 M CB -0.400 32.162 32.600 -0.063 0.000 1.408 226 M HN 0.525 nan 8.290 nan 0.000 0.463 227 R N -0.810 119.656 120.500 -0.057 0.000 2.241 227 R HA 0.010 3.869 4.340 -0.802 0.000 0.224 227 R C 1.901 178.201 176.300 0.000 0.000 1.101 227 R CA 0.997 57.105 56.100 0.012 0.000 0.995 227 R CB -0.538 29.814 30.300 0.086 0.000 0.870 227 R HN 0.423 nan 8.270 nan 0.000 0.463 228 A N 0.918 123.707 122.820 -0.052 0.000 2.225 228 A HA -0.115 3.724 4.320 -0.802 0.000 0.215 228 A C 1.952 179.439 177.584 -0.162 0.000 1.164 228 A CA 0.692 52.681 52.037 -0.081 0.000 0.710 228 A CB -0.554 18.398 19.000 -0.079 0.000 0.780 228 A HN 0.378 nan 8.150 nan 0.000 0.473 229 I N -0.726 119.749 120.570 -0.158 0.000 2.567 229 I HA -0.215 3.474 4.170 -0.802 0.000 0.257 229 I C 1.822 177.805 176.117 -0.224 0.000 1.184 229 I CA 1.070 62.273 61.300 -0.161 0.000 1.451 229 I CB 0.026 37.938 38.000 -0.146 0.000 1.089 229 I HN 0.372 nan 8.210 nan 0.000 0.441 230 L N -0.887 120.112 121.223 -0.373 0.000 2.209 230 L HA 0.012 3.871 4.340 -0.802 0.000 0.207 230 L C 0.051 176.535 176.870 -0.643 0.000 1.094 230 L CA 0.528 54.954 54.840 -0.690 0.000 0.790 230 L CB -0.132 41.261 42.059 -1.109 0.000 0.932 230 L HN 0.203 nan 8.230 nan 0.000 0.447 231 Y N -1.167 118.644 120.300 -0.815 0.000 2.573 231 Y HA 0.487 4.555 4.550 -0.804 0.000 0.328 231 Y C -0.802 174.831 175.900 -0.444 0.000 1.170 231 Y CA -1.491 56.205 58.100 -0.674 0.000 1.078 231 Y CB 1.015 38.843 38.460 -1.054 0.000 1.341 231 Y HN -0.151 nan 8.280 nan 0.000 0.459 232 A N 6.954 129.385 122.820 -0.648 0.000 2.522 232 A HA 0.416 4.255 4.320 -0.802 0.000 0.256 232 A C -2.465 175.098 177.584 -0.036 0.000 1.086 232 A CA -0.853 50.987 52.037 -0.328 0.000 0.763 232 A CB -0.704 18.071 19.000 -0.375 0.000 1.024 232 A HN 0.372 nan 8.150 nan 0.000 0.502 233 P HA 0.206 nan 4.420 nan 0.000 0.274 233 P C -0.311 177.053 177.300 0.106 0.000 1.246 233 P CA -0.320 62.884 63.100 0.173 0.000 0.795 233 P CB 0.692 32.458 31.700 0.109 0.000 1.006 234 V N 1.724 121.713 119.914 0.125 0.000 2.529 234 V HA 0.066 3.705 4.120 -0.802 0.000 0.292 234 V C 1.340 177.401 176.094 -0.055 0.000 1.028 234 V CA 0.343 62.635 62.300 -0.013 0.000 1.074 234 V CB 0.059 31.771 31.823 -0.184 0.000 0.958 234 V HN 0.763 nan 8.190 nan 0.000 0.481 235 S N 2.249 117.892 115.700 -0.094 0.000 2.672 235 S HA 0.237 4.226 4.470 -0.802 0.000 0.276 235 S C 0.804 175.334 174.600 -0.116 0.000 1.207 235 S CA -0.245 57.910 58.200 -0.075 0.000 1.002 235 S CB 1.401 64.566 63.200 -0.058 0.000 0.998 235 S HN 0.745 nan 8.310 nan 0.000 0.542 236 D N 0.355 120.716 120.400 -0.065 0.000 2.144 236 D HA -0.144 4.015 4.640 -0.802 0.000 0.199 236 D C 1.407 177.660 176.300 -0.078 0.000 0.984 236 D CA 1.608 55.571 54.000 -0.062 0.000 0.834 236 D CB -0.262 40.527 40.800 -0.018 0.000 0.955 236 D HN 0.768 nan 8.370 nan 0.000 0.465 237 D N -0.346 120.015 120.400 -0.064 0.000 2.149 237 D HA -0.164 3.995 4.640 -0.802 0.000 0.198 237 D C 1.380 177.633 176.300 -0.079 0.000 0.990 237 D CA 1.121 55.087 54.000 -0.056 0.000 0.839 237 D CB -0.050 40.726 40.800 -0.039 0.000 0.948 237 D HN 0.124 nan 8.370 nan 0.000 0.460 238 D N -0.082 120.242 120.400 -0.127 0.000 2.190 238 D HA -0.137 4.022 4.640 -0.802 0.000 0.200 238 D C 1.715 177.838 176.300 -0.295 0.000 0.992 238 D CA 0.937 54.835 54.000 -0.170 0.000 0.854 238 D CB -0.293 40.366 40.800 -0.235 0.000 0.936 238 D HN 0.593 nan 8.370 nan 0.000 0.462 239 I N -0.852 119.500 120.570 -0.364 0.000 3.884 239 I HA 0.152 3.841 4.170 -0.802 0.000 0.330 239 I C 0.138 176.321 176.117 0.111 0.000 1.451 239 I CA -0.501 60.618 61.300 -0.301 0.000 1.165 239 I CB -0.277 37.416 38.000 -0.511 0.000 1.097 239 I HN -0.290 nan 8.210 nan 0.000 0.404 240 T N -0.981 113.596 114.554 0.039 0.000 2.934 240 T HA 0.385 4.254 4.350 -0.802 0.000 0.306 240 T C 1.274 175.947 174.700 -0.045 0.000 1.042 240 T CA 0.438 62.543 62.100 0.008 0.000 1.145 240 T CB 1.027 69.866 68.868 -0.048 0.000 0.982 240 T HN 0.934 nan 8.240 nan 0.000 0.544 241 G N 1.661 110.399 108.800 -0.104 0.000 2.176 241 G HA2 -0.166 3.313 3.960 -0.802 0.000 0.232 241 G HA3 -0.166 3.313 3.960 -0.802 0.000 0.232 241 G C -0.143 174.617 174.900 -0.234 0.000 0.986 241 G CA -0.163 44.775 45.100 -0.270 0.000 0.643 241 G HN 0.748 nan 8.290 nan 0.000 0.522 242 F N 0.458 120.485 119.950 0.128 0.000 2.579 242 F HA 0.794 4.840 4.527 -0.801 0.000 0.324 242 F C 0.640 176.507 175.800 0.112 0.000 1.058 242 F CA -1.013 57.080 58.000 0.154 0.000 0.944 242 F CB 1.559 40.640 39.000 0.135 0.000 1.245 242 F HN 0.237 nan 8.300 nan 0.000 0.477 243 R N 0.894 121.605 120.500 0.352 0.000 2.599 243 R HA 0.668 4.527 4.340 -0.802 0.000 0.295 243 R C -1.126 175.321 176.300 0.245 0.000 0.963 243 R CA -1.013 55.233 56.100 0.244 0.000 0.883 243 R CB 1.612 32.030 30.300 0.197 0.000 1.171 243 R HN 0.621 nan 8.270 nan 0.000 0.450 244 R N 1.599 122.202 120.500 0.171 0.000 2.491 244 R HA 0.222 4.081 4.340 -0.802 0.000 0.283 244 R C 0.171 176.557 176.300 0.142 0.000 1.072 244 R CA 0.465 56.642 56.100 0.128 0.000 1.048 244 R CB 1.234 31.583 30.300 0.082 0.000 0.983 244 R HN 0.878 nan 8.270 nan 0.000 0.450 245 A N 1.774 124.682 122.820 0.145 0.000 2.603 245 A HA 0.411 4.251 4.320 -0.802 0.000 0.277 245 A C 0.200 177.849 177.584 0.108 0.000 1.158 245 A CA 0.194 52.344 52.037 0.187 0.000 0.962 245 A CB 0.878 20.133 19.000 0.424 0.000 1.189 245 A HN 0.805 nan 8.150 nan 0.000 0.552 246 G N -1.056 107.766 108.800 0.036 0.000 2.386 246 G HA2 0.495 3.974 3.960 -0.802 0.000 0.302 246 G HA3 0.495 3.974 3.960 -0.802 0.000 0.302 246 G C -1.749 173.116 174.900 -0.059 0.000 1.629 246 G CA -0.144 44.952 45.100 -0.006 0.000 0.917 246 G HN 0.718 nan 8.290 nan 0.000 0.676 247 V N 0.443 120.322 119.914 -0.059 0.000 2.808 247 V HA 0.712 4.351 4.120 -0.802 0.000 0.308 247 V C -0.398 175.653 176.094 -0.072 0.000 1.099 247 V CA -0.822 61.429 62.300 -0.082 0.000 0.920 247 V CB 2.088 33.882 31.823 -0.048 0.000 1.014 247 V HN 0.880 nan 8.190 nan 0.000 0.425 248 V N 5.496 125.356 119.914 -0.091 0.000 2.378 248 V HA 0.487 4.127 4.120 -0.802 0.000 0.288 248 V C -0.257 175.804 176.094 -0.055 0.000 1.016 248 V CA -0.463 61.791 62.300 -0.076 0.000 0.840 248 V CB 1.603 33.366 31.823 -0.101 0.000 0.994 248 V HN 0.642 nan 8.190 nan 0.000 0.431 249 L N 7.608 128.821 121.223 -0.017 0.000 2.312 249 L HA 0.509 4.368 4.340 -0.802 0.000 0.281 249 L C -1.828 175.046 176.870 0.006 0.000 1.070 249 L CA -1.528 53.335 54.840 0.038 0.000 0.805 249 L CB 1.608 43.729 42.059 0.103 0.000 1.174 249 L HN 0.444 nan 8.230 nan 0.000 0.434 250 P HA 0.227 nan 4.420 nan 0.000 0.276 250 P C -0.923 176.362 177.300 -0.025 0.000 1.244 250 P CA -0.361 62.714 63.100 -0.041 0.000 0.801 250 P CB 1.563 33.221 31.700 -0.071 0.000 1.006 251 S N -1.082 114.585 115.700 -0.056 0.000 2.740 251 S HA 0.764 4.753 4.470 -0.802 0.000 0.300 251 S C 0.523 175.061 174.600 -0.104 0.000 1.147 251 S CA 0.045 58.209 58.200 -0.060 0.000 0.871 251 S CB 1.095 64.272 63.200 -0.038 0.000 1.173 251 S HN 0.890 nan 8.310 nan 0.000 0.510 252 G N 1.696 110.434 108.800 -0.103 0.000 2.583 252 G HA2 -0.272 3.207 3.960 -0.802 0.000 0.292 252 G HA3 -0.272 3.207 3.960 -0.802 0.000 0.292 252 G C 0.339 175.069 174.900 -0.284 0.000 1.203 252 G CA 0.472 45.496 45.100 -0.126 0.000 0.987 252 G HN 0.791 nan 8.290 nan 0.000 0.554 253 K N 0.088 120.340 120.400 -0.246 0.000 2.393 253 K HA 0.298 4.137 4.320 -0.802 0.000 0.193 253 K C 1.111 177.569 176.600 -0.238 0.000 1.026 253 K CA 0.284 56.370 56.287 -0.336 0.000 1.064 253 K CB 0.574 33.054 32.500 -0.033 0.000 0.833 253 K HN 0.347 nan 8.250 nan 0.000 0.521 254 V N 3.334 123.138 119.914 -0.183 0.000 2.673 254 V HA -0.065 3.574 4.120 -0.802 0.000 0.303 254 V C 1.228 177.255 176.094 -0.112 0.000 1.046 254 V CA 0.308 62.526 62.300 -0.137 0.000 1.126 254 V CB 0.549 32.292 31.823 -0.133 0.000 0.934 254 V HN 0.257 nan 8.190 nan 0.000 0.487 255 N N 2.950 121.597 118.700 -0.089 0.000 2.432 255 N HA 0.049 4.308 4.740 -0.802 0.000 0.174 255 N C 0.514 175.913 175.510 -0.186 0.000 1.037 255 N CA 0.398 53.433 53.050 -0.024 0.000 0.892 255 N CB 0.081 38.617 38.487 0.083 0.000 1.049 255 N HN 0.689 nan 8.380 nan 0.000 0.442 256 N N -0.025 118.494 118.700 -0.301 0.000 2.518 256 N HA 0.194 4.453 4.740 -0.802 0.000 0.283 256 N C -0.673 174.676 175.510 -0.268 0.000 1.119 256 N CA 0.107 52.899 53.050 -0.430 0.000 0.983 256 N CB 1.098 39.345 38.487 -0.400 0.000 1.139 256 N HN -0.129 nan 8.380 nan 0.000 0.465 257 T N 1.291 115.688 114.554 -0.261 0.000 2.856 257 T HA 0.269 4.138 4.350 -0.802 0.000 0.292 257 T C -0.201 174.381 174.700 -0.198 0.000 0.980 257 T CA -0.321 61.679 62.100 -0.167 0.000 1.091 257 T CB 0.730 69.531 68.868 -0.112 0.000 0.936 257 T HN 0.284 nan 8.240 nan 0.000 0.503 258 S N 2.074 117.660 115.700 -0.190 0.000 2.454 258 S HA 0.635 4.624 4.470 -0.802 0.000 0.306 258 S C -0.505 173.913 174.600 -0.304 0.000 1.100 258 S CA -0.756 57.305 58.200 -0.232 0.000 1.087 258 S CB 1.307 64.400 63.200 -0.178 0.000 1.019 258 S HN 0.479 nan 8.310 nan 0.000 0.480 259 V N 3.755 123.363 119.914 -0.510 0.000 2.531 259 V HA 0.444 4.083 4.120 -0.802 0.000 0.301 259 V C -0.673 175.141 176.094 -0.467 0.000 1.034 259 V CA -0.815 61.136 62.300 -0.583 0.000 0.865 259 V CB 1.627 32.830 31.823 -1.034 0.000 0.995 259 V HN 0.742 nan 8.190 nan 0.000 0.424 260 L N 7.356 128.424 121.223 -0.257 0.000 2.276 260 L HA 0.795 4.654 4.340 -0.802 0.000 0.286 260 L C -0.205 176.572 176.870 -0.154 0.000 1.061 260 L CA 0.243 54.963 54.840 -0.199 0.000 0.807 260 L CB 1.413 43.393 42.059 -0.131 0.000 1.177 260 L HN 0.627 nan 8.230 nan 0.000 0.429 261 V N 1.594 121.393 119.914 -0.191 0.000 3.040 261 V HA 0.678 4.317 4.120 -0.802 0.000 0.312 261 V C -0.928 175.009 176.094 -0.262 0.000 1.115 261 V CA -0.794 61.474 62.300 -0.052 0.000 0.998 261 V CB 1.857 33.752 31.823 0.120 0.000 1.042 261 V HN 0.599 nan 8.190 nan 0.000 0.433 262 F N 0.860 120.977 119.950 0.277 0.000 2.532 262 F HA 0.609 4.655 4.527 -0.801 0.000 0.321 262 F C 0.305 176.330 175.800 0.376 0.000 1.089 262 F CA -0.779 57.392 58.000 0.286 0.000 0.926 262 F CB 2.120 41.219 39.000 0.164 0.000 1.168 262 F HN 0.669 nan 8.300 nan 0.000 0.459 263 K N 2.054 122.741 120.400 0.479 0.000 2.436 263 K HA 0.219 4.058 4.320 -0.802 0.000 0.275 263 K C -0.617 176.026 176.600 0.071 0.000 0.999 263 K CA -0.233 56.101 56.287 0.078 0.000 0.980 263 K CB 0.403 32.823 32.500 -0.133 0.000 0.919 263 K HN 0.737 nan 8.250 nan 0.000 0.484 264 C N 4.615 123.915 119.300 -0.000 0.000 2.580 264 C HA 0.480 4.459 4.460 -0.802 0.000 0.371 264 C C -1.829 173.158 174.990 -0.005 0.000 1.308 264 C CA -0.939 58.099 59.018 0.033 0.000 2.428 264 C CB 0.087 27.854 27.740 0.044 0.000 2.529 264 C HN 0.814 nan 8.230 nan 0.000 0.657 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.108 63.100 0.013 0.000 0.800 265 P CB 0.000 31.706 31.700 0.010 0.000 0.726