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 2qp6_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.361 175.328 0.054 0.000 0.993 3 H CA 0.000 56.059 56.048 0.017 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 4 H N 2.867 121.814 119.070 -0.206 0.000 2.551 4 H HA 0.090 4.638 4.556 -0.013 0.000 0.358 4 H C 0.213 175.388 175.328 -0.255 0.000 1.151 4 H CA -0.023 55.913 56.048 -0.187 0.000 1.374 4 H CB 0.710 30.340 29.762 -0.220 0.000 1.473 4 H HN 0.675 nan 8.280 nan 0.000 0.574 5 W N 3.750 124.802 121.300 -0.412 0.000 2.148 5 W HA 0.427 5.081 4.660 -0.010 0.000 0.347 5 W C -0.721 175.774 176.519 -0.040 0.000 1.288 5 W CA 0.005 57.218 57.345 -0.221 0.000 1.252 5 W CB -0.199 28.979 29.460 -0.471 0.000 1.156 5 W HN 0.665 nan 8.180 nan 0.000 0.580 6 G N 1.451 110.364 108.800 0.188 0.000 2.694 6 G HA2 0.376 4.307 3.960 -0.049 0.000 0.246 6 G HA3 0.376 4.307 3.960 -0.049 0.000 0.246 6 G C -1.767 173.079 174.900 -0.091 0.000 1.205 6 G CA -0.714 44.286 45.100 -0.166 0.000 0.891 6 G HN 0.471 nan 8.290 nan 0.000 0.515 7 Y N 0.800 121.083 120.300 -0.029 0.000 2.682 7 Y HA 0.464 4.977 4.550 -0.062 0.000 0.251 7 Y C 1.488 177.332 175.900 -0.093 0.000 1.172 7 Y CA -0.163 57.926 58.100 -0.018 0.000 1.186 7 Y CB 1.054 39.493 38.460 -0.035 0.000 1.216 7 Y HN 0.655 nan 8.280 nan 0.000 0.540 8 G N 0.253 109.056 108.800 0.005 0.000 2.543 8 G HA2 0.102 4.033 3.960 -0.049 0.000 0.290 8 G HA3 0.102 4.033 3.960 -0.049 0.000 0.290 8 G C 0.867 175.770 174.900 0.006 0.000 1.310 8 G CA -0.440 44.668 45.100 0.013 0.000 1.025 8 G HN 0.216 nan 8.290 nan 0.000 0.502 9 K N -1.291 119.103 120.400 -0.010 0.000 2.147 9 K HA -0.116 4.175 4.320 -0.049 0.000 0.205 9 K C 1.664 178.135 176.600 -0.215 0.000 1.049 9 K CA 1.512 57.722 56.287 -0.130 0.000 0.936 9 K CB -0.101 32.263 32.500 -0.226 0.000 0.722 9 K HN 0.627 nan 8.250 nan 0.000 0.446 10 H N -1.005 118.069 119.070 0.007 0.000 2.586 10 H HA 0.101 4.626 4.556 -0.052 0.000 0.273 10 H C 0.247 175.321 175.328 -0.423 0.000 0.997 10 H CA 0.497 56.435 56.048 -0.184 0.000 1.177 10 H CB 0.501 30.248 29.762 -0.025 0.000 1.471 10 H HN 0.398 nan 8.280 nan 0.000 0.538 11 N N -0.581 118.059 118.700 -0.100 0.000 2.167 11 N HA 0.098 4.808 4.740 -0.049 0.000 0.234 11 N C 0.708 176.325 175.510 0.179 0.000 1.312 11 N CA 0.215 53.230 53.050 -0.059 0.000 0.861 11 N CB -0.046 38.299 38.487 -0.237 0.000 1.217 11 N HN 0.151 nan 8.380 nan 0.000 0.504 12 G N 1.390 110.255 108.800 0.109 0.000 2.570 12 G HA2 0.288 4.218 3.960 -0.049 0.000 0.276 12 G HA3 0.288 4.218 3.960 -0.049 0.000 0.276 12 G C -1.457 173.039 174.900 -0.673 0.000 1.346 12 G CA -1.043 43.993 45.100 -0.106 0.000 1.034 12 G HN -0.068 nan 8.290 nan 0.000 0.512 13 P HA -0.138 nan 4.420 nan 0.000 0.218 13 P C 1.485 178.303 177.300 -0.803 0.000 1.152 13 P CA 1.234 63.317 63.100 -1.695 0.000 0.857 13 P CB 0.220 31.292 31.700 -1.046 0.000 0.787 14 E N -2.148 117.780 120.200 -0.453 0.000 2.482 14 E HA -0.117 4.203 4.350 -0.049 0.000 0.196 14 E C 1.523 178.010 176.600 -0.189 0.000 1.047 14 E CA 0.843 57.077 56.400 -0.275 0.000 0.869 14 E CB -0.625 28.901 29.700 -0.291 0.000 0.836 14 E HN 0.550 nan 8.360 nan 0.000 0.520 15 H N -1.841 117.195 119.070 -0.056 0.000 2.639 15 H HA 0.021 4.548 4.556 -0.048 0.000 0.267 15 H C 1.292 176.707 175.328 0.145 0.000 0.958 15 H CA 0.011 56.097 56.048 0.065 0.000 1.221 15 H CB 0.150 29.980 29.762 0.114 0.000 1.446 15 H HN 0.191 nan 8.280 nan 0.000 0.512 16 W N 2.073 123.454 121.300 0.135 0.000 2.308 16 W HA -0.193 4.438 4.660 -0.048 0.000 0.301 16 W C 2.470 179.053 176.519 0.107 0.000 1.220 16 W CA 1.567 58.985 57.345 0.122 0.000 1.240 16 W CB -1.378 28.101 29.460 0.032 0.000 1.142 16 W HN 0.587 nan 8.180 nan 0.000 0.521 17 H N -0.770 118.469 119.070 0.281 0.000 2.457 17 H HA -0.058 4.468 4.556 -0.049 0.000 0.297 17 H C 1.876 177.261 175.328 0.094 0.000 1.092 17 H CA 1.936 58.083 56.048 0.164 0.000 1.309 17 H CB -0.683 29.130 29.762 0.085 0.000 1.382 17 H HN 0.048 nan 8.280 nan 0.000 0.535 18 K N 0.099 120.160 120.400 -0.564 0.000 2.026 18 K HA -0.121 4.170 4.320 -0.049 0.000 0.208 18 K C 1.344 177.804 176.600 -0.233 0.000 1.048 18 K CA 1.619 57.681 56.287 -0.374 0.000 0.929 18 K CB 0.096 32.409 32.500 -0.311 0.000 0.713 18 K HN 0.425 nan 8.250 nan 0.000 0.439 19 D N -0.829 119.389 120.400 -0.303 0.000 2.327 19 D HA 0.014 4.625 4.640 -0.049 0.000 0.205 19 D C -0.255 175.486 176.300 -0.931 0.000 0.989 19 D CA 0.736 54.351 54.000 -0.643 0.000 0.873 19 D CB 0.428 40.691 40.800 -0.895 0.000 0.955 19 D HN 0.043 nan 8.370 nan 0.000 0.515 20 F N -0.043 119.876 119.950 -0.051 0.000 2.550 20 F HA 0.314 4.810 4.527 -0.052 0.000 0.348 20 F C -1.873 173.940 175.800 0.021 0.000 1.219 20 F CA -2.157 55.814 58.000 -0.049 0.000 1.203 20 F CB 1.782 40.706 39.000 -0.126 0.000 1.436 20 F HN -0.252 nan 8.300 nan 0.000 0.541 21 P HA -0.225 nan 4.420 nan 0.000 0.218 21 P C 1.958 179.336 177.300 0.131 0.000 1.146 21 P CA 1.136 64.311 63.100 0.126 0.000 0.820 21 P CB 0.300 32.041 31.700 0.069 0.000 0.778 22 I N -0.645 120.001 120.570 0.126 0.000 3.010 22 I HA -0.132 4.009 4.170 -0.049 0.000 0.271 22 I C 1.825 178.008 176.117 0.109 0.000 1.293 22 I CA 0.413 61.773 61.300 0.099 0.000 1.452 22 I CB -0.954 37.094 38.000 0.081 0.000 1.082 22 I HN -0.153 nan 8.210 nan 0.000 0.484 23 A N -0.111 122.803 122.820 0.157 0.000 2.076 23 A HA -0.188 4.102 4.320 -0.049 0.000 0.220 23 A C 2.035 179.684 177.584 0.109 0.000 1.160 23 A CA 1.428 53.565 52.037 0.167 0.000 0.653 23 A CB -0.464 18.698 19.000 0.270 0.000 0.801 23 A HN 0.504 nan 8.150 nan 0.000 0.455 24 K N -0.058 120.393 120.400 0.085 0.000 2.576 24 K HA 0.246 4.537 4.320 -0.049 0.000 0.209 24 K C 0.906 177.527 176.600 0.036 0.000 1.049 24 K CA 0.061 56.368 56.287 0.034 0.000 1.140 24 K CB 0.566 33.064 32.500 -0.003 0.000 0.871 24 K HN 0.386 nan 8.250 nan 0.000 0.479 25 G N 0.902 109.734 108.800 0.054 0.000 2.631 25 G HA2 -0.049 3.881 3.960 -0.049 0.000 0.271 25 G HA3 -0.049 3.881 3.960 -0.049 0.000 0.271 25 G C 0.547 175.476 174.900 0.047 0.000 1.302 25 G CA -0.317 44.813 45.100 0.051 0.000 1.002 25 G HN 0.109 nan 8.290 nan 0.000 0.519 26 E N -0.573 119.657 120.200 0.050 0.000 2.442 26 E HA -0.006 4.314 4.350 -0.049 0.000 0.195 26 E C 1.223 177.867 176.600 0.074 0.000 1.030 26 E CA 0.326 56.758 56.400 0.052 0.000 0.869 26 E CB 0.280 30.008 29.700 0.045 0.000 0.857 26 E HN 0.646 nan 8.360 nan 0.000 0.505 27 R N 0.433 120.989 120.500 0.093 0.000 2.638 27 R HA 0.275 4.586 4.340 -0.049 0.000 0.269 27 R C -0.151 176.248 176.300 0.165 0.000 1.393 27 R CA -0.411 55.773 56.100 0.140 0.000 1.531 27 R CB 0.337 30.723 30.300 0.143 0.000 1.327 27 R HN -0.230 nan 8.270 nan 0.000 0.709 28 Q N 0.909 120.789 119.800 0.134 0.000 2.260 28 Q HA 0.409 4.719 4.340 -0.049 0.000 0.242 28 Q C -0.416 175.671 176.000 0.145 0.000 0.932 28 Q CA -0.135 55.746 55.803 0.130 0.000 0.891 28 Q CB 2.113 30.903 28.738 0.087 0.000 1.222 28 Q HN 0.355 nan 8.270 nan 0.000 0.453 29 S N 1.978 117.754 115.700 0.127 0.000 2.600 29 S HA 0.654 5.094 4.470 -0.049 0.000 0.300 29 S C -2.350 172.207 174.600 -0.071 0.000 1.087 29 S CA -1.128 57.078 58.200 0.010 0.000 0.965 29 S CB 2.090 65.279 63.200 -0.019 0.000 1.089 29 S HN 0.450 nan 8.310 nan 0.000 0.496 30 P HA 0.505 nan 4.420 nan 0.000 0.282 30 P C -0.981 176.119 177.300 -0.334 0.000 1.287 30 P CA -0.428 62.293 63.100 -0.632 0.000 0.792 30 P CB 0.591 31.749 31.700 -0.904 0.000 1.163 31 V N -4.366 115.344 119.914 -0.340 0.000 3.130 31 V HA 0.551 4.641 4.120 -0.049 0.000 0.310 31 V C -0.850 175.163 176.094 -0.136 0.000 1.158 31 V CA -1.103 61.063 62.300 -0.223 0.000 1.029 31 V CB 1.476 33.074 31.823 -0.376 0.000 1.057 31 V HN 0.433 nan 8.190 nan 0.000 0.436 32 D N 0.948 121.270 120.400 -0.129 0.000 2.304 32 D HA 0.433 5.043 4.640 -0.049 0.000 0.250 32 D C -0.369 175.833 176.300 -0.164 0.000 1.107 32 D CA -0.116 53.822 54.000 -0.103 0.000 0.885 32 D CB 0.963 41.709 40.800 -0.091 0.000 1.192 32 D HN 0.650 nan 8.370 nan 0.000 0.436 33 I N 3.420 123.873 120.570 -0.194 0.000 2.287 33 I HA 0.110 4.250 4.170 -0.049 0.000 0.290 33 I C 0.004 175.912 176.117 -0.350 0.000 1.069 33 I CA -0.588 60.500 61.300 -0.354 0.000 1.237 33 I CB 0.895 38.543 38.000 -0.588 0.000 1.418 33 I HN 0.360 nan 8.210 nan 0.000 0.481 34 D N 5.385 125.636 120.400 -0.248 0.000 2.374 34 D HA 0.008 4.618 4.640 -0.049 0.000 0.240 34 D C 1.499 177.689 176.300 -0.184 0.000 1.229 34 D CA -0.155 53.751 54.000 -0.157 0.000 0.895 34 D CB 1.160 41.914 40.800 -0.076 0.000 1.046 34 D HN 0.661 nan 8.370 nan 0.000 0.498 35 T N 1.415 115.833 114.554 -0.226 0.000 2.803 35 T HA -0.210 4.111 4.350 -0.049 0.000 0.269 35 T C 1.521 176.139 174.700 -0.137 0.000 1.052 35 T CA 1.075 63.073 62.100 -0.169 0.000 1.136 35 T CB -0.270 68.525 68.868 -0.123 0.000 0.864 35 T HN 0.477 nan 8.240 nan 0.000 0.467 36 H N 0.679 119.767 119.070 0.031 0.000 2.470 36 H HA 0.128 4.655 4.556 -0.049 0.000 0.289 36 H C 2.227 177.566 175.328 0.019 0.000 1.033 36 H CA 1.565 57.633 56.048 0.034 0.000 1.331 36 H CB -0.223 29.551 29.762 0.020 0.000 1.414 36 H HN 0.446 nan 8.280 nan 0.000 0.545 37 T N 0.552 115.160 114.554 0.091 0.000 3.054 37 T HA 0.190 4.510 4.350 -0.049 0.000 0.259 37 T C 1.135 175.855 174.700 0.033 0.000 1.092 37 T CA 0.327 62.457 62.100 0.049 0.000 1.121 37 T CB -0.076 68.802 68.868 0.017 0.000 0.912 37 T HN 0.313 nan 8.240 nan 0.000 0.489 38 A N 1.944 124.778 122.820 0.024 0.000 2.498 38 A HA 0.393 4.683 4.320 -0.049 0.000 0.239 38 A C 0.282 177.901 177.584 0.057 0.000 1.068 38 A CA 0.049 52.119 52.037 0.055 0.000 0.766 38 A CB 0.129 19.199 19.000 0.118 0.000 1.003 38 A HN 0.323 nan 8.150 nan 0.000 0.497 39 K N 1.850 122.277 120.400 0.047 0.000 2.270 39 K HA 0.360 4.651 4.320 -0.049 0.000 0.255 39 K C -1.053 175.544 176.600 -0.004 0.000 0.936 39 K CA -0.627 55.676 56.287 0.028 0.000 0.809 39 K CB 1.047 33.562 32.500 0.024 0.000 1.131 39 K HN 0.714 nan 8.250 nan 0.000 0.427 40 Y N 2.946 123.170 120.300 -0.126 0.000 2.620 40 Y HA -0.008 4.512 4.550 -0.050 0.000 0.330 40 Y C -0.393 175.450 175.900 -0.095 0.000 1.186 40 Y CA 0.369 58.365 58.100 -0.173 0.000 1.467 40 Y CB 0.663 39.020 38.460 -0.172 0.000 1.262 40 Y HN 0.546 nan 8.280 nan 0.000 0.550 41 D N 8.341 128.240 120.400 -0.835 0.000 2.453 41 D HA 0.300 4.911 4.640 -0.049 0.000 0.238 41 D C -2.202 173.589 176.300 -0.848 0.000 1.088 41 D CA -2.594 51.029 54.000 -0.628 0.000 0.854 41 D CB 1.900 42.526 40.800 -0.289 0.000 1.076 41 D HN 0.342 nan 8.370 nan 0.000 0.533 42 P HA -0.084 nan 4.420 nan 0.000 0.223 42 P C 1.193 178.388 177.300 -0.174 0.000 1.151 42 P CA 0.735 63.626 63.100 -0.349 0.000 0.787 42 P CB 0.238 31.885 31.700 -0.088 0.000 0.788 43 S N -1.353 114.253 115.700 -0.156 0.000 2.515 43 S HA -0.019 4.421 4.470 -0.049 0.000 0.231 43 S C 0.780 175.342 174.600 -0.063 0.000 0.987 43 S CA 0.214 58.365 58.200 -0.080 0.000 0.936 43 S CB -1.220 61.945 63.200 -0.059 0.000 0.766 43 S HN 0.045 nan 8.310 nan 0.000 0.528 44 L N 1.965 123.132 121.223 -0.094 0.000 2.410 44 L HA 0.319 4.629 4.340 -0.049 0.000 0.273 44 L C 0.368 177.238 176.870 -0.001 0.000 1.152 44 L CA -0.308 54.515 54.840 -0.028 0.000 0.855 44 L CB 0.562 42.608 42.059 -0.022 0.000 1.129 44 L HN 0.086 nan 8.230 nan 0.000 0.463 45 K N 3.890 124.302 120.400 0.021 0.000 2.090 45 K HA 0.377 4.667 4.320 -0.049 0.000 0.249 45 K C -2.310 174.316 176.600 0.043 0.000 0.995 45 K CA -1.504 54.795 56.287 0.019 0.000 0.914 45 K CB 0.443 32.945 32.500 0.003 0.000 1.057 45 K HN 0.257 nan 8.250 nan 0.000 0.462 46 P HA -0.076 nan 4.420 nan 0.000 0.265 46 P C -1.037 176.275 177.300 0.021 0.000 1.193 46 P CA -0.163 62.959 63.100 0.037 0.000 0.765 46 P CB 0.369 32.076 31.700 0.012 0.000 0.823 47 L N 3.358 124.610 121.223 0.047 0.000 2.380 47 L HA 0.372 4.682 4.340 -0.049 0.000 0.273 47 L C 0.146 176.963 176.870 -0.088 0.000 1.138 47 L CA 0.543 55.358 54.840 -0.042 0.000 0.832 47 L CB 0.618 42.652 42.059 -0.041 0.000 1.124 47 L HN 0.232 nan 8.230 nan 0.000 0.454 48 S N 4.261 119.877 115.700 -0.139 0.000 2.596 48 S HA 0.655 5.096 4.470 -0.049 0.000 0.318 48 S C -1.132 173.335 174.600 -0.222 0.000 1.097 48 S CA -0.645 57.466 58.200 -0.148 0.000 1.080 48 S CB 0.819 63.953 63.200 -0.110 0.000 0.991 48 S HN 0.417 nan 8.310 nan 0.000 0.471 49 V N 5.139 124.890 119.914 -0.271 0.000 2.326 49 V HA 0.456 4.547 4.120 -0.049 0.000 0.281 49 V C -0.272 175.574 176.094 -0.413 0.000 1.015 49 V CA -0.599 61.428 62.300 -0.456 0.000 0.823 49 V CB 1.297 32.777 31.823 -0.571 0.000 1.009 49 V HN 0.876 nan 8.190 nan 0.000 0.436 50 S N 4.702 120.222 115.700 -0.300 0.000 2.516 50 S HA 0.455 4.895 4.470 -0.049 0.000 0.268 50 S C 0.115 174.760 174.600 0.075 0.000 1.251 50 S CA -0.443 57.687 58.200 -0.116 0.000 1.153 50 S CB 0.091 63.260 63.200 -0.052 0.000 1.009 50 S HN 0.739 nan 8.310 nan 0.000 0.479 51 Y N 1.244 121.522 120.300 -0.036 0.000 2.507 51 Y HA 0.015 4.537 4.550 -0.047 0.000 0.254 51 Y C 2.022 177.913 175.900 -0.014 0.000 1.171 51 Y CA -0.642 57.438 58.100 -0.033 0.000 1.238 51 Y CB 0.327 38.762 38.460 -0.043 0.000 1.148 51 Y HN 0.593 nan 8.280 nan 0.000 0.525 52 D N 0.173 120.650 120.400 0.127 0.000 2.190 52 D HA -0.213 4.398 4.640 -0.049 0.000 0.200 52 D C 1.073 177.414 176.300 0.067 0.000 0.992 52 D CA 1.299 55.343 54.000 0.073 0.000 0.854 52 D CB -0.044 40.778 40.800 0.038 0.000 0.936 52 D HN 0.299 nan 8.370 nan 0.000 0.462 53 Q N 0.263 120.108 119.800 0.075 0.000 2.220 53 Q HA 0.367 4.677 4.340 -0.049 0.000 0.205 53 Q C 0.241 176.296 176.000 0.091 0.000 0.865 53 Q CA -0.160 55.683 55.803 0.068 0.000 0.960 53 Q CB 0.668 29.438 28.738 0.054 0.000 1.097 53 Q HN 0.369 nan 8.270 nan 0.000 0.493 54 A N 1.298 124.181 122.820 0.105 0.000 2.546 54 A HA 0.215 4.506 4.320 -0.049 0.000 0.243 54 A C 0.033 177.769 177.584 0.254 0.000 1.063 54 A CA 0.560 52.686 52.037 0.149 0.000 0.757 54 A CB 0.135 19.167 19.000 0.053 0.000 0.991 54 A HN 0.095 nan 8.150 nan 0.000 0.503 55 T N 2.777 117.534 114.554 0.339 0.000 2.912 55 T HA 0.440 4.761 4.350 -0.049 0.000 0.326 55 T C 0.243 175.027 174.700 0.141 0.000 1.080 55 T CA -0.079 62.146 62.100 0.208 0.000 1.000 55 T CB 0.561 69.503 68.868 0.124 0.000 1.008 55 T HN 0.925 nan 8.240 nan 0.000 0.473 56 S N 3.163 118.793 115.700 -0.116 0.000 2.592 56 S HA 0.519 4.959 4.470 -0.049 0.000 0.271 56 S C 0.836 175.289 174.600 -0.244 0.000 1.326 56 S CA -0.792 57.067 58.200 -0.567 0.000 1.024 56 S CB 0.972 63.827 63.200 -0.575 0.000 0.921 56 S HN 0.570 nan 8.310 nan 0.000 0.527 57 L N 0.607 121.694 121.223 -0.227 0.000 2.519 57 L HA 0.399 4.709 4.340 -0.049 0.000 0.194 57 L C 0.691 177.531 176.870 -0.051 0.000 1.072 57 L CA -0.010 54.772 54.840 -0.096 0.000 0.845 57 L CB 0.063 42.085 42.059 -0.062 0.000 1.138 57 L HN 0.875 nan 8.230 nan 0.000 0.487 58 R N -0.917 119.548 120.500 -0.058 0.000 2.741 58 R HA 0.545 4.855 4.340 -0.049 0.000 0.274 58 R C -1.429 174.819 176.300 -0.086 0.000 1.029 58 R CA -0.642 55.453 56.100 -0.009 0.000 0.880 58 R CB 1.413 31.692 30.300 -0.035 0.000 1.264 58 R HN -0.047 nan 8.270 nan 0.000 0.465 59 I N 1.115 121.594 120.570 -0.151 0.000 2.569 59 I HA 0.666 4.806 4.170 -0.049 0.000 0.296 59 I C -1.647 174.353 176.117 -0.194 0.000 1.028 59 I CA -1.500 59.627 61.300 -0.288 0.000 1.082 59 I CB 1.905 39.522 38.000 -0.639 0.000 1.264 59 I HN 0.698 nan 8.210 nan 0.000 0.429 60 L N 7.678 128.820 121.223 -0.136 0.000 2.431 60 L HA 0.523 4.833 4.340 -0.049 0.000 0.266 60 L C -1.386 175.456 176.870 -0.048 0.000 0.978 60 L CA -0.341 54.442 54.840 -0.095 0.000 0.822 60 L CB 1.850 43.859 42.059 -0.083 0.000 1.310 60 L HN 0.603 nan 8.230 nan 0.000 0.409 61 N N 2.610 121.276 118.700 -0.056 0.000 2.437 61 N HA 0.153 4.864 4.740 -0.049 0.000 0.243 61 N C -0.243 175.226 175.510 -0.067 0.000 1.041 61 N CA -0.173 52.861 53.050 -0.026 0.000 0.940 61 N CB 0.725 39.192 38.487 -0.034 0.000 1.133 61 N HN 0.815 nan 8.380 nan 0.000 0.506 62 N N 3.063 121.687 118.700 -0.127 0.000 2.270 62 N HA 0.162 4.873 4.740 -0.049 0.000 0.198 62 N C 1.083 176.497 175.510 -0.161 0.000 1.117 62 N CA 0.370 53.317 53.050 -0.171 0.000 0.845 62 N CB 0.267 38.600 38.487 -0.258 0.000 0.980 62 N HN 0.645 nan 8.380 nan 0.000 0.486 63 G N 0.494 109.239 108.800 -0.092 0.000 2.254 63 G HA2 -0.320 3.610 3.960 -0.049 0.000 0.225 63 G HA3 -0.320 3.610 3.960 -0.049 0.000 0.225 63 G C 0.742 175.738 174.900 0.159 0.000 1.003 63 G CA 0.434 45.530 45.100 -0.006 0.000 0.622 63 G HN 0.692 nan 8.290 nan 0.000 0.507 64 H N -0.723 118.416 119.070 0.114 0.000 3.457 64 H HA 0.736 5.269 4.556 -0.037 0.000 0.255 64 H C 0.811 176.274 175.328 0.224 0.000 1.082 64 H CA 1.050 57.263 56.048 0.276 0.000 1.189 64 H CB 0.339 30.234 29.762 0.222 0.000 1.511 64 H HN 1.512 nan 8.280 nan 0.000 0.527 65 A N 1.045 123.796 122.820 -0.115 0.000 2.552 65 A HA 0.480 4.770 4.320 -0.049 0.000 0.308 65 A C -2.009 175.572 177.584 -0.005 0.000 1.114 65 A CA -0.531 51.473 52.037 -0.055 0.000 0.610 65 A CB 0.367 19.293 19.000 -0.124 0.000 1.402 65 A HN 0.227 nan 8.150 nan 0.000 0.563 66 F N 0.107 120.094 119.950 0.062 0.000 2.520 66 F HA 0.763 5.247 4.527 -0.071 0.000 0.322 66 F C -0.652 175.125 175.800 -0.038 0.000 1.103 66 F CA -0.986 56.978 58.000 -0.061 0.000 0.926 66 F CB 1.198 40.117 39.000 -0.136 0.000 1.154 66 F HN 0.486 nan 8.300 nan 0.000 0.453 67 N N 2.099 120.835 118.700 0.059 0.000 2.400 67 N HA 0.552 5.263 4.740 -0.049 0.000 0.288 67 N C -1.585 173.847 175.510 -0.130 0.000 1.024 67 N CA -0.970 52.059 53.050 -0.035 0.000 0.894 67 N CB 2.495 40.944 38.487 -0.062 0.000 1.173 67 N HN 0.456 nan 8.380 nan 0.000 0.487 68 V N 2.626 122.326 119.914 -0.358 0.000 2.318 68 V HA 0.153 4.243 4.120 -0.049 0.000 0.271 68 V C -0.089 175.782 176.094 -0.371 0.000 1.030 68 V CA -0.430 61.541 62.300 -0.548 0.000 0.844 68 V CB 0.623 31.736 31.823 -1.183 0.000 1.015 68 V HN 0.662 nan 8.190 nan 0.000 0.460 69 E N 4.226 124.268 120.200 -0.262 0.000 2.277 69 E HA 0.588 4.909 4.350 -0.049 0.000 0.274 69 E C -1.242 175.199 176.600 -0.265 0.000 1.022 69 E CA -0.308 56.020 56.400 -0.119 0.000 0.853 69 E CB 1.481 31.134 29.700 -0.079 0.000 1.086 69 E HN 0.483 nan 8.360 nan 0.000 0.397 70 F N 0.586 120.537 119.950 0.002 0.000 2.561 70 F HA 0.172 4.670 4.527 -0.049 0.000 0.321 70 F C 0.138 175.968 175.800 0.051 0.000 1.065 70 F CA -1.171 56.849 58.000 0.033 0.000 0.934 70 F CB 1.353 40.369 39.000 0.027 0.000 1.215 70 F HN 0.321 nan 8.300 nan 0.000 0.471 71 D N 1.442 121.970 120.400 0.213 0.000 2.344 71 D HA 0.093 4.703 4.640 -0.049 0.000 0.253 71 D C -0.104 176.317 176.300 0.203 0.000 1.255 71 D CA -0.255 53.841 54.000 0.160 0.000 0.894 71 D CB 0.369 41.234 40.800 0.108 0.000 1.067 71 D HN 0.492 nan 8.370 nan 0.000 0.492 72 D N 1.303 121.842 120.400 0.232 0.000 2.615 72 D HA -0.031 4.580 4.640 -0.049 0.000 0.236 72 D C 0.806 177.286 176.300 0.299 0.000 1.233 72 D CA -0.237 53.934 54.000 0.285 0.000 0.829 72 D CB -0.287 40.796 40.800 0.472 0.000 1.024 72 D HN 0.211 nan 8.370 nan 0.000 0.490 73 S N -1.234 114.586 115.700 0.200 0.000 2.527 73 S HA 0.033 4.474 4.470 -0.049 0.000 0.222 73 S C 0.747 175.431 174.600 0.141 0.000 0.985 73 S CA 0.003 58.304 58.200 0.169 0.000 0.921 73 S CB -0.012 63.255 63.200 0.113 0.000 0.772 73 S HN 0.272 nan 8.310 nan 0.000 0.529 74 Q N 0.497 120.368 119.800 0.120 0.000 2.484 74 Q HA 0.363 4.674 4.340 -0.049 0.000 0.285 74 Q C -1.755 174.278 176.000 0.054 0.000 1.097 74 Q CA -0.886 54.966 55.803 0.081 0.000 0.802 74 Q CB 1.276 30.052 28.738 0.064 0.000 1.444 74 Q HN 0.178 nan 8.270 nan 0.000 0.429 75 D N 1.587 122.003 120.400 0.028 0.000 2.489 75 D HA 0.073 4.684 4.640 -0.049 0.000 0.237 75 D C -1.071 175.233 176.300 0.007 0.000 1.212 75 D CA 0.647 54.645 54.000 -0.004 0.000 1.058 75 D CB -0.044 40.750 40.800 -0.010 0.000 1.098 75 D HN 0.208 nan 8.370 nan 0.000 0.509 76 K N 1.390 121.796 120.400 0.010 0.000 2.509 76 K HA 0.693 4.984 4.320 -0.049 0.000 0.266 76 K C -0.758 175.860 176.600 0.031 0.000 0.987 76 K CA -1.215 55.091 56.287 0.033 0.000 0.868 76 K CB 1.904 34.439 32.500 0.057 0.000 1.421 76 K HN 0.150 nan 8.250 nan 0.000 0.444 77 A N 0.399 123.261 122.820 0.071 0.000 1.867 77 A HA -0.098 4.192 4.320 -0.049 0.000 0.248 77 A C -0.144 177.539 177.584 0.165 0.000 1.313 77 A CA 0.674 52.794 52.037 0.138 0.000 0.732 77 A CB -1.957 16.980 19.000 -0.106 0.000 1.196 77 A HN 0.638 nan 8.150 nan 0.000 0.275 78 V N 0.325 120.333 119.914 0.157 0.000 2.864 78 V HA 0.932 5.022 4.120 -0.049 0.000 0.314 78 V C -0.170 175.929 176.094 0.008 0.000 1.073 78 V CA -1.053 61.292 62.300 0.074 0.000 0.956 78 V CB 1.990 33.804 31.823 -0.014 0.000 1.023 78 V HN 1.511 nan 8.190 nan 0.000 0.435 79 L N 4.058 125.232 121.223 -0.081 0.000 2.341 79 L HA 0.873 5.183 4.340 -0.049 0.000 0.278 79 L C -0.302 176.453 176.870 -0.191 0.000 1.005 79 L CA -0.011 54.664 54.840 -0.275 0.000 0.818 79 L CB 1.354 43.009 42.059 -0.674 0.000 1.259 79 L HN 1.103 nan 8.230 nan 0.000 0.418 80 K N 3.143 123.431 120.400 -0.187 0.000 2.507 80 K HA 0.948 5.239 4.320 -0.049 0.000 0.284 80 K C -0.138 176.377 176.600 -0.142 0.000 1.038 80 K CA -0.575 55.639 56.287 -0.121 0.000 0.903 80 K CB 0.933 33.395 32.500 -0.063 0.000 1.531 80 K HN 1.005 nan 8.250 nan 0.000 0.430 81 G N -0.571 108.172 108.800 -0.096 0.000 2.642 81 G HA2 0.177 4.108 3.960 -0.049 0.000 0.231 81 G HA3 0.177 4.108 3.960 -0.049 0.000 0.231 81 G C 0.598 175.439 174.900 -0.098 0.000 1.338 81 G CA 0.359 45.413 45.100 -0.077 0.000 0.883 81 G HN 1.847 nan 8.290 nan 0.000 0.570 82 G N -0.750 108.028 108.800 -0.036 0.000 2.611 82 G HA2 -0.077 3.854 3.960 -0.049 0.000 0.301 82 G HA3 -0.077 3.854 3.960 -0.049 0.000 0.301 82 G C -0.297 174.604 174.900 0.002 0.000 1.233 82 G CA 1.765 46.876 45.100 0.019 0.000 0.993 82 G HN 1.572 nan 8.290 nan 0.000 0.553 83 P HA 0.221 nan 4.420 nan 0.000 0.245 83 P C 0.817 178.076 177.300 -0.068 0.000 1.206 83 P CA 0.310 63.394 63.100 -0.028 0.000 0.781 83 P CB 0.040 31.733 31.700 -0.012 0.000 0.994 84 L N 0.859 122.005 121.223 -0.127 0.000 2.397 84 L HA 0.295 4.606 4.340 -0.049 0.000 0.271 84 L C 0.507 177.382 176.870 0.009 0.000 1.148 84 L CA -0.295 54.483 54.840 -0.105 0.000 0.825 84 L CB 0.093 41.998 42.059 -0.256 0.000 1.117 84 L HN -0.148 nan 8.230 nan 0.000 0.456 85 D N 1.987 122.444 120.400 0.095 0.000 2.349 85 D HA 0.581 5.192 4.640 -0.049 0.000 0.232 85 D C 0.252 176.605 176.300 0.089 0.000 1.071 85 D CA 0.668 54.708 54.000 0.067 0.000 0.832 85 D CB 1.284 42.113 40.800 0.049 0.000 1.086 85 D HN 0.757 nan 8.370 nan 0.000 0.504 86 G N 2.223 111.043 108.800 0.033 0.000 2.587 86 G HA2 0.003 3.933 3.960 -0.049 0.000 0.212 86 G HA3 0.003 3.933 3.960 -0.049 0.000 0.212 86 G C -0.400 174.518 174.900 0.029 0.000 1.327 86 G CA -0.293 44.799 45.100 -0.014 0.000 0.898 86 G HN 0.836 nan 8.290 nan 0.000 0.551 87 T N -0.496 114.024 114.554 -0.056 0.000 2.829 87 T HA 0.707 5.028 4.350 -0.049 0.000 0.280 87 T C -0.918 173.710 174.700 -0.120 0.000 0.999 87 T CA -0.377 61.704 62.100 -0.031 0.000 0.983 87 T CB 0.931 69.746 68.868 -0.088 0.000 0.968 87 T HN 0.652 nan 8.240 nan 0.000 0.446 88 Y N 2.605 122.786 120.300 -0.198 0.000 2.393 88 Y HA 0.554 5.074 4.550 -0.051 0.000 0.341 88 Y C 0.619 176.376 175.900 -0.238 0.000 0.988 88 Y CA -1.176 56.794 58.100 -0.216 0.000 1.078 88 Y CB 1.728 40.088 38.460 -0.166 0.000 1.203 88 Y HN 0.494 nan 8.280 nan 0.000 0.453 89 R N 3.247 123.524 120.500 -0.370 0.000 2.393 89 R HA 0.417 4.728 4.340 -0.049 0.000 0.310 89 R C -1.268 174.886 176.300 -0.244 0.000 0.968 89 R CA -1.034 54.816 56.100 -0.416 0.000 0.867 89 R CB 0.893 30.668 30.300 -0.876 0.000 1.124 89 R HN 0.708 nan 8.270 nan 0.000 0.450 90 L N 5.718 126.896 121.223 -0.074 0.000 2.462 90 L HA 0.097 4.408 4.340 -0.049 0.000 0.272 90 L C 0.396 177.202 176.870 -0.106 0.000 1.166 90 L CA 0.881 55.544 54.840 -0.295 0.000 0.880 90 L CB 0.683 42.429 42.059 -0.523 0.000 1.142 90 L HN 0.880 nan 8.230 nan 0.000 0.473 91 I N 2.394 122.977 120.570 0.023 0.000 4.124 91 I HA 0.194 4.335 4.170 -0.049 0.000 0.311 91 I C -0.374 175.877 176.117 0.223 0.000 1.259 91 I CA 0.046 61.485 61.300 0.233 0.000 1.315 91 I CB 0.278 38.514 38.000 0.394 0.000 1.223 91 I HN 0.901 nan 8.210 nan 0.000 0.441 92 Q N 0.497 120.391 119.800 0.157 0.000 2.776 92 Q HA 0.375 4.686 4.340 -0.049 0.000 0.289 92 Q C -1.336 174.800 176.000 0.227 0.000 0.912 92 Q CA -0.816 55.124 55.803 0.228 0.000 0.789 92 Q CB 1.276 30.084 28.738 0.117 0.000 1.498 92 Q HN 0.147 nan 8.270 nan 0.000 0.408 93 F N -1.101 118.971 119.950 0.203 0.000 2.613 93 F HA 0.939 5.441 4.527 -0.042 0.000 0.314 93 F C -0.959 174.852 175.800 0.019 0.000 1.075 93 F CA -0.553 57.468 58.000 0.034 0.000 0.945 93 F CB 1.956 40.932 39.000 -0.040 0.000 1.310 93 F HN 0.914 nan 8.300 nan 0.000 0.467 94 H N -0.591 118.565 119.070 0.144 0.000 2.918 94 H HA 0.629 5.159 4.556 -0.044 0.000 0.303 94 H C -2.297 172.855 175.328 -0.292 0.000 1.380 94 H CA -1.129 54.847 56.048 -0.119 0.000 1.134 94 H CB 1.611 31.308 29.762 -0.109 0.000 1.842 94 H HN 0.659 nan 8.280 nan 0.000 0.533 95 F N -0.340 119.553 119.950 -0.094 0.000 2.631 95 F HA 0.522 5.015 4.527 -0.057 0.000 0.328 95 F C 0.101 175.953 175.800 0.087 0.000 1.067 95 F CA -0.681 57.373 58.000 0.090 0.000 0.969 95 F CB 1.814 41.032 39.000 0.363 0.000 1.332 95 F HN 0.419 nan 8.300 nan 0.000 0.490 96 H N -0.080 119.347 119.070 0.595 0.000 2.667 96 H HA 0.358 4.888 4.556 -0.044 0.000 0.353 96 H C -1.543 174.112 175.328 0.544 0.000 1.072 96 H CA -0.905 55.363 56.048 0.367 0.000 1.214 96 H CB 2.137 32.073 29.762 0.290 0.000 1.600 96 H HN 0.814 nan 8.280 nan 0.000 0.527 97 W N 1.650 123.187 121.300 0.394 0.000 3.018 97 W HA 0.695 5.315 4.660 -0.067 0.000 0.352 97 W C -0.759 175.956 176.519 0.326 0.000 1.230 97 W CA -1.315 56.211 57.345 0.302 0.000 1.162 97 W CB 0.509 30.145 29.460 0.293 0.000 1.483 97 W HN 0.682 nan 8.180 nan 0.000 0.584 98 G N -0.266 108.800 108.800 0.442 0.000 2.705 98 G HA2 0.425 4.356 3.960 -0.049 0.000 0.299 98 G HA3 0.425 4.356 3.960 -0.049 0.000 0.299 98 G C 0.190 175.311 174.900 0.369 0.000 1.315 98 G CA -0.419 44.906 45.100 0.375 0.000 1.045 98 G HN 0.932 nan 8.290 nan 0.000 0.517 99 S N -1.529 114.347 115.700 0.294 0.000 2.528 99 S HA 0.319 4.760 4.470 -0.049 0.000 0.219 99 S C 0.603 175.308 174.600 0.175 0.000 0.985 99 S CA -0.003 58.334 58.200 0.230 0.000 0.914 99 S CB -0.307 63.009 63.200 0.194 0.000 0.776 99 S HN 0.314 nan 8.310 nan 0.000 0.526 100 L N 0.526 121.847 121.223 0.163 0.000 2.376 100 L HA 0.494 4.804 4.340 -0.049 0.000 0.258 100 L C -0.144 176.777 176.870 0.085 0.000 1.013 100 L CA -0.934 53.969 54.840 0.106 0.000 0.822 100 L CB 1.583 43.696 42.059 0.089 0.000 1.388 100 L HN -0.189 nan 8.230 nan 0.000 0.413 101 D N 1.256 121.686 120.400 0.050 0.000 2.263 101 D HA -0.090 4.520 4.640 -0.049 0.000 0.208 101 D C 1.797 178.098 176.300 0.003 0.000 0.971 101 D CA 1.377 55.394 54.000 0.028 0.000 0.867 101 D CB 0.087 40.893 40.800 0.010 0.000 0.929 101 D HN 0.822 nan 8.370 nan 0.000 0.492 102 G N -0.141 108.657 108.800 -0.004 0.000 2.776 102 G HA2 -0.073 3.857 3.960 -0.049 0.000 0.209 102 G HA3 -0.073 3.857 3.960 -0.049 0.000 0.209 102 G C 0.499 175.352 174.900 -0.079 0.000 1.145 102 G CA 0.202 45.278 45.100 -0.041 0.000 0.791 102 G HN 0.391 nan 8.290 nan 0.000 0.530 103 Q N -3.662 116.094 119.800 -0.073 0.000 2.590 103 Q HA 0.592 4.902 4.340 -0.049 0.000 0.295 103 Q C 0.082 175.933 176.000 -0.248 0.000 0.973 103 Q CA -0.500 55.168 55.803 -0.224 0.000 0.768 103 Q CB 1.424 30.078 28.738 -0.140 0.000 1.479 103 Q HN 0.378 nan 8.270 nan 0.000 0.419 104 G N 0.478 108.870 108.800 -0.680 0.000 3.382 104 G HA2 -0.156 3.775 3.960 -0.049 0.000 0.214 104 G HA3 -0.156 3.775 3.960 -0.049 0.000 0.214 104 G C 0.063 174.779 174.900 -0.307 0.000 1.025 104 G CA 0.096 44.940 45.100 -0.427 0.000 0.869 104 G HN 1.123 nan 8.290 nan 0.000 0.458 105 S N 0.467 116.049 115.700 -0.198 0.000 2.603 105 S HA 0.605 5.045 4.470 -0.049 0.000 0.268 105 S C 0.823 175.430 174.600 0.012 0.000 1.317 105 S CA 0.596 58.856 58.200 0.100 0.000 1.012 105 S CB 2.093 65.507 63.200 0.357 0.000 0.926 105 S HN 0.369 nan 8.310 nan 0.000 0.539 106 E N 0.591 120.901 120.200 0.185 0.000 2.079 106 E HA 0.044 4.364 4.350 -0.049 0.000 0.191 106 E C -0.095 176.523 176.600 0.029 0.000 0.961 106 E CA 0.433 56.902 56.400 0.116 0.000 0.823 106 E CB -0.181 29.527 29.700 0.013 0.000 0.789 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.682 119.872 119.070 0.201 0.000 2.615 107 H HA 0.137 4.663 4.556 -0.050 0.000 0.363 107 H C 0.073 175.564 175.328 0.271 0.000 1.148 107 H CA 0.482 56.652 56.048 0.203 0.000 1.401 107 H CB 0.945 30.863 29.762 0.261 0.000 1.461 107 H HN 0.033 nan 8.280 nan 0.000 0.588 108 T N -1.120 113.565 114.554 0.218 0.000 2.916 108 T HA 0.608 4.929 4.350 -0.049 0.000 0.292 108 T C -0.891 173.796 174.700 -0.021 0.000 1.055 108 T CA -1.022 61.104 62.100 0.044 0.000 1.009 108 T CB 1.252 70.097 68.868 -0.039 0.000 1.118 108 T HN 0.271 nan 8.240 nan 0.000 0.497 109 V N 2.300 122.144 119.914 -0.117 0.000 2.376 109 V HA 0.363 4.454 4.120 -0.049 0.000 0.287 109 V C -0.536 175.472 176.094 -0.144 0.000 1.015 109 V CA -0.612 61.588 62.300 -0.166 0.000 0.834 109 V CB 0.689 32.453 31.823 -0.099 0.000 1.001 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.733 125.047 120.400 -0.143 0.000 2.708 110 D HA -0.173 4.437 4.640 -0.049 0.000 0.236 110 D C 1.058 177.309 176.300 -0.081 0.000 1.146 110 D CA 0.927 54.874 54.000 -0.088 0.000 0.662 110 D CB -0.458 40.310 40.800 -0.052 0.000 1.059 110 D HN 0.788 nan 8.370 nan 0.000 0.428 111 K N -2.647 117.699 120.400 -0.090 0.000 3.547 111 K HA -0.258 4.033 4.320 -0.049 0.000 0.309 111 K C 0.549 177.080 176.600 -0.115 0.000 1.324 111 K CA 1.348 57.585 56.287 -0.083 0.000 0.988 111 K CB -1.328 31.136 32.500 -0.060 0.000 1.261 111 K HN 0.610 nan 8.250 nan 0.000 0.444 112 K N 2.344 122.650 120.400 -0.158 0.000 2.322 112 K HA 0.142 4.432 4.320 -0.049 0.000 0.283 112 K C -0.484 175.939 176.600 -0.296 0.000 1.042 112 K CA 0.073 56.212 56.287 -0.245 0.000 0.958 112 K CB 0.512 32.818 32.500 -0.324 0.000 0.984 112 K HN -0.028 nan 8.250 nan 0.000 0.473 113 K N 3.503 123.724 120.400 -0.298 0.000 2.185 113 K HA 0.196 4.486 4.320 -0.049 0.000 0.269 113 K C -0.936 175.471 176.600 -0.322 0.000 0.987 113 K CA -0.620 55.505 56.287 -0.271 0.000 0.865 113 K CB 0.925 33.254 32.500 -0.285 0.000 1.090 113 K HN 0.388 nan 8.250 nan 0.000 0.450 114 Y N 0.078 120.256 120.300 -0.204 0.000 2.408 114 Y HA 0.180 4.700 4.550 -0.050 0.000 0.324 114 Y C 1.440 177.308 175.900 -0.053 0.000 1.302 114 Y CA -0.084 57.948 58.100 -0.114 0.000 1.384 114 Y CB 1.040 39.466 38.460 -0.056 0.000 1.367 114 Y HN 0.736 nan 8.280 nan 0.000 0.525 115 A N 0.804 123.731 122.820 0.178 0.000 2.015 115 A HA 0.347 4.637 4.320 -0.049 0.000 0.219 115 A C 0.783 178.478 177.584 0.185 0.000 1.163 115 A CA 1.654 53.762 52.037 0.118 0.000 0.646 115 A CB -0.551 18.501 19.000 0.087 0.000 0.806 115 A HN 0.760 nan 8.150 nan 0.000 0.448 116 A N -1.839 121.140 122.820 0.266 0.000 2.564 116 A HA 0.665 4.956 4.320 -0.049 0.000 0.291 116 A C -1.065 176.758 177.584 0.399 0.000 1.102 116 A CA -0.219 52.033 52.037 0.359 0.000 0.660 116 A CB 0.691 19.910 19.000 0.365 0.000 1.283 116 A HN 0.213 nan 8.150 nan 0.000 0.430 117 E N -0.087 120.369 120.200 0.427 0.000 2.291 117 E HA 0.497 4.817 4.350 -0.049 0.000 0.276 117 E C -2.045 174.655 176.600 0.167 0.000 0.896 117 E CA -0.640 55.929 56.400 0.283 0.000 0.774 117 E CB 1.784 31.626 29.700 0.236 0.000 1.227 117 E HN 0.758 nan 8.360 nan 0.000 0.413 118 L N 4.595 125.850 121.223 0.054 0.000 2.289 118 L HA 0.423 4.734 4.340 -0.049 0.000 0.285 118 L C -1.447 175.344 176.870 -0.132 0.000 1.049 118 L CA -0.039 54.642 54.840 -0.265 0.000 0.804 118 L CB 0.916 42.811 42.059 -0.274 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.580 124.477 119.070 -0.289 0.000 2.646 119 H HA 0.456 4.982 4.556 -0.051 0.000 0.328 119 H C -1.063 174.156 175.328 -0.182 0.000 0.998 119 H CA -0.841 55.109 56.048 -0.163 0.000 1.225 119 H CB 1.399 31.075 29.762 -0.144 0.000 1.457 119 H HN 0.498 nan 8.280 nan 0.000 0.505 120 L N 4.654 125.920 121.223 0.072 0.000 2.262 120 L HA 0.259 4.570 4.340 -0.049 0.000 0.288 120 L C -0.387 176.466 176.870 -0.029 0.000 1.035 120 L CA -0.712 54.147 54.840 0.033 0.000 0.820 120 L CB 1.140 43.258 42.059 0.097 0.000 1.204 120 L HN 0.361 nan 8.230 nan 0.000 0.424 121 V N 2.916 122.795 119.914 -0.058 0.000 2.432 121 V HA 0.317 4.407 4.120 -0.049 0.000 0.275 121 V C -0.440 175.582 176.094 -0.120 0.000 1.043 121 V CA -0.563 61.755 62.300 0.031 0.000 0.925 121 V CB 0.731 32.688 31.823 0.224 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.356 122.518 119.070 0.153 0.000 2.690 122 H HA 0.607 5.135 4.556 -0.047 0.000 0.368 122 H C -0.721 174.805 175.328 0.330 0.000 1.150 122 H CA -0.730 55.417 56.048 0.166 0.000 1.174 122 H CB 1.444 31.254 29.762 0.081 0.000 1.684 122 H HN 0.780 nan 8.280 nan 0.000 0.538 123 W N 1.154 122.658 121.300 0.339 0.000 2.606 123 W HA 0.424 5.054 4.660 -0.051 0.000 0.332 123 W C -0.498 175.999 176.519 -0.036 0.000 1.052 123 W CA -0.928 56.532 57.345 0.191 0.000 1.223 123 W CB 0.809 30.365 29.460 0.160 0.000 1.383 123 W HN 0.466 nan 8.180 nan 0.000 0.524 124 N N 3.215 121.850 118.700 -0.109 0.000 2.429 124 N HA -0.029 4.681 4.740 -0.049 0.000 0.271 124 N C 0.652 176.047 175.510 -0.192 0.000 1.272 124 N CA 0.585 53.202 53.050 -0.722 0.000 0.921 124 N CB 0.787 38.901 38.487 -0.622 0.000 1.128 124 N HN 0.540 nan 8.380 nan 0.000 0.481 128 Y N 1.670 122.005 120.300 0.059 0.000 2.468 128 Y HA 0.304 4.824 4.550 -0.050 0.000 0.268 128 Y C 1.718 177.639 175.900 0.035 0.000 1.177 128 Y CA 0.114 58.235 58.100 0.034 0.000 1.265 128 Y CB 1.425 39.884 38.460 -0.002 0.000 1.103 128 Y HN 0.457 nan 8.280 nan 0.000 0.522 129 G N 1.060 109.989 108.800 0.216 0.000 2.990 129 G HA2 -0.358 3.572 3.960 -0.049 0.000 0.225 129 G HA3 -0.358 3.572 3.960 -0.049 0.000 0.225 129 G C -0.085 174.770 174.900 -0.076 0.000 1.304 129 G CA 0.798 45.978 45.100 0.133 0.000 0.816 129 G HN 0.477 nan 8.290 nan 0.000 0.528 130 D N -1.891 118.266 120.400 -0.404 0.000 2.713 130 D HA 0.495 5.105 4.640 -0.049 0.000 0.306 130 D C 0.592 176.323 176.300 -0.948 0.000 1.299 130 D CA -0.152 53.177 54.000 -1.118 0.000 0.823 130 D CB -0.182 40.289 40.800 -0.548 0.000 1.353 130 D HN 0.359 nan 8.370 nan 0.000 0.447 131 F N 0.981 120.189 119.950 -1.236 0.000 2.095 131 F HA 0.052 4.553 4.527 -0.043 0.000 0.298 131 F C 2.217 177.847 175.800 -0.283 0.000 1.104 131 F CA 2.740 60.361 58.000 -0.632 0.000 1.232 131 F CB -0.469 38.255 39.000 -0.460 0.000 0.987 131 F HN 0.517 nan 8.300 nan 0.000 0.475 132 G N -0.184 108.590 108.800 -0.045 0.000 2.476 132 G HA2 -0.380 3.550 3.960 -0.049 0.000 0.218 132 G HA3 -0.380 3.550 3.960 -0.049 0.000 0.218 132 G C 1.614 176.423 174.900 -0.151 0.000 1.164 132 G CA 1.243 46.317 45.100 -0.044 0.000 0.768 132 G HN 0.339 nan 8.290 nan 0.000 0.560 133 K N 1.091 121.395 120.400 -0.160 0.000 2.155 133 K HA 0.283 4.574 4.320 -0.049 0.000 0.203 133 K C 2.610 179.069 176.600 -0.235 0.000 1.052 133 K CA 1.344 57.542 56.287 -0.148 0.000 0.948 133 K CB -0.599 31.860 32.500 -0.068 0.000 0.728 133 K HN 0.163 nan 8.250 nan 0.000 0.448 134 A N 0.501 123.189 122.820 -0.221 0.000 1.933 134 A HA -0.094 4.197 4.320 -0.049 0.000 0.218 134 A C 1.860 179.239 177.584 -0.342 0.000 1.175 134 A CA 1.720 53.626 52.037 -0.219 0.000 0.628 134 A CB -0.877 18.105 19.000 -0.029 0.000 0.814 134 A HN 0.282 nan 8.150 nan 0.000 0.444 135 V N -2.741 116.922 119.914 -0.418 0.000 3.611 135 V HA 0.048 4.138 4.120 -0.049 0.000 0.281 135 V C 0.897 176.852 176.094 -0.231 0.000 1.247 135 V CA 1.170 63.260 62.300 -0.349 0.000 1.198 135 V CB -1.051 30.530 31.823 -0.403 0.000 0.977 135 V HN 0.604 nan 8.190 nan 0.000 0.445 136 Q N 0.024 119.671 119.800 -0.255 0.000 2.159 136 Q HA 0.324 4.634 4.340 -0.049 0.000 0.217 136 Q C -0.309 175.539 176.000 -0.253 0.000 0.818 136 Q CA -0.098 55.582 55.803 -0.206 0.000 1.008 136 Q CB 0.765 29.393 28.738 -0.183 0.000 1.148 136 Q HN 0.680 nan 8.270 nan 0.000 0.491 137 Q N 0.405 120.014 119.800 -0.319 0.000 2.394 137 Q HA 0.258 4.568 4.340 -0.049 0.000 0.273 137 Q C -2.122 173.783 176.000 -0.157 0.000 1.089 137 Q CA -2.109 53.493 55.803 -0.335 0.000 0.812 137 Q CB 1.622 29.898 28.738 -0.769 0.000 1.353 137 Q HN -0.110 nan 8.270 nan 0.000 0.438 138 P HA -0.122 nan 4.420 nan 0.000 0.226 138 P C 0.015 177.336 177.300 0.036 0.000 1.153 138 P CA 1.256 64.351 63.100 -0.008 0.000 0.777 138 P CB 0.391 32.098 31.700 0.011 0.000 0.794 139 D N -1.588 118.862 120.400 0.083 0.000 2.804 139 D HA 0.154 4.764 4.640 -0.049 0.000 0.308 139 D C 1.457 177.929 176.300 0.285 0.000 1.371 139 D CA -0.558 53.550 54.000 0.180 0.000 0.823 139 D CB -0.869 40.058 40.800 0.211 0.000 1.126 139 D HN -0.011 nan 8.370 nan 0.000 0.467 140 G N 0.148 109.038 108.800 0.150 0.000 2.464 140 G HA2 0.169 4.100 3.960 -0.049 0.000 0.217 140 G HA3 0.169 4.100 3.960 -0.049 0.000 0.217 140 G C 0.597 175.632 174.900 0.225 0.000 1.138 140 G CA 0.323 45.519 45.100 0.161 0.000 0.793 140 G HN 0.297 nan 8.290 nan 0.000 0.539 141 L N -0.590 120.760 121.223 0.211 0.000 2.333 141 L HA 0.774 5.084 4.340 -0.049 0.000 0.263 141 L C -0.690 176.248 176.870 0.112 0.000 1.014 141 L CA -1.211 53.765 54.840 0.228 0.000 0.820 141 L CB 2.502 44.586 42.059 0.042 0.000 1.352 141 L HN -0.008 nan 8.230 nan 0.000 0.421 142 A N 1.508 124.332 122.820 0.007 0.000 2.375 142 A HA 0.747 5.037 4.320 -0.049 0.000 0.295 142 A C -1.257 176.177 177.584 -0.249 0.000 1.066 142 A CA -0.428 51.386 52.037 -0.372 0.000 0.722 142 A CB 1.619 20.105 19.000 -0.855 0.000 1.206 142 A HN 0.324 nan 8.150 nan 0.000 0.435 143 V N 3.176 122.772 119.914 -0.528 0.000 2.448 143 V HA 0.421 4.512 4.120 -0.049 0.000 0.295 143 V C -0.539 175.350 176.094 -0.340 0.000 1.025 143 V CA -0.552 61.455 62.300 -0.489 0.000 0.859 143 V CB 1.446 32.584 31.823 -1.142 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 L N 5.218 126.403 121.223 -0.062 0.000 2.260 144 L HA 0.784 5.094 4.340 -0.049 0.000 0.289 144 L C 0.556 177.479 176.870 0.087 0.000 1.057 144 L CA 0.368 55.197 54.840 -0.019 0.000 0.811 144 L CB 0.693 42.771 42.059 0.033 0.000 1.184 144 L HN 0.709 nan 8.230 nan 0.000 0.429 145 G N 6.367 115.245 108.800 0.131 0.000 2.343 145 G HA2 0.643 4.573 3.960 -0.049 0.000 0.319 145 G HA3 0.643 4.573 3.960 -0.049 0.000 0.319 145 G C -0.917 173.945 174.900 -0.064 0.000 1.126 145 G CA -0.449 44.773 45.100 0.203 0.000 0.889 145 G HN 0.600 nan 8.290 nan 0.000 0.457 146 I N 1.521 122.035 120.570 -0.095 0.000 2.499 146 I HA 0.309 4.449 4.170 -0.049 0.000 0.288 146 I C -0.831 175.189 176.117 -0.162 0.000 1.048 146 I CA -0.669 60.538 61.300 -0.155 0.000 1.062 146 I CB 2.131 40.110 38.000 -0.035 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.793 125.701 119.950 -0.071 0.000 2.418 147 F HA 0.404 4.901 4.527 -0.050 0.000 0.341 147 F C -0.039 175.695 175.800 -0.111 0.000 1.120 147 F CA -0.345 57.523 58.000 -0.219 0.000 1.232 147 F CB 0.609 39.079 39.000 -0.883 0.000 1.175 147 F HN 0.145 nan 8.300 nan 0.000 0.569 148 L N 3.042 124.402 121.223 0.229 0.000 2.341 148 L HA 0.465 4.775 4.340 -0.049 0.000 0.278 148 L C -0.395 176.618 176.870 0.237 0.000 1.005 148 L CA -0.728 54.228 54.840 0.194 0.000 0.818 148 L CB 1.793 43.961 42.059 0.180 0.000 1.259 148 L HN 0.603 nan 8.230 nan 0.000 0.418 149 K N 1.760 122.277 120.400 0.196 0.000 2.328 149 K HA 0.817 5.107 4.320 -0.049 0.000 0.246 149 K C -1.275 175.375 176.600 0.082 0.000 0.955 149 K CA -0.921 55.482 56.287 0.193 0.000 0.817 149 K CB 2.093 34.733 32.500 0.233 0.000 1.208 149 K HN 0.164 nan 8.250 nan 0.000 0.432 150 V N 1.854 121.796 119.914 0.047 0.000 2.406 150 V HA 0.504 4.595 4.120 -0.049 0.000 0.272 150 V C 0.487 176.587 176.094 0.010 0.000 1.043 150 V CA 0.637 62.941 62.300 0.006 0.000 0.915 150 V CB 0.283 32.100 31.823 -0.009 0.000 0.988 150 V HN 1.104 nan 8.190 nan 0.000 0.466 151 G N 3.595 112.397 108.800 0.003 0.000 3.074 151 G HA2 0.199 4.129 3.960 -0.049 0.000 0.127 151 G HA3 0.199 4.129 3.960 -0.049 0.000 0.127 151 G C -0.234 174.666 174.900 0.001 0.000 1.216 151 G CA -0.148 44.955 45.100 0.006 0.000 1.390 151 G HN 0.525 nan 8.290 nan 0.000 0.676 152 S N 0.894 116.598 115.700 0.007 0.000 2.579 152 S HA 0.573 5.014 4.470 -0.049 0.000 0.275 152 S C 0.723 175.325 174.600 0.003 0.000 1.345 152 S CA 0.218 58.421 58.200 0.006 0.000 1.031 152 S CB 1.200 64.407 63.200 0.011 0.000 0.892 152 S HN 1.155 nan 8.310 nan 0.000 0.529 153 A N 1.875 124.696 122.820 0.001 0.000 2.386 153 A HA 0.437 4.728 4.320 -0.049 0.000 0.248 153 A C 0.178 177.772 177.584 0.017 0.000 1.082 153 A CA -0.186 51.851 52.037 0.000 0.000 0.789 153 A CB 0.086 19.087 19.000 0.001 0.000 1.025 153 A HN 0.565 nan 8.150 nan 0.000 0.490 154 K N 2.203 122.618 120.400 0.026 0.000 2.347 154 K HA 0.458 4.749 4.320 -0.049 0.000 0.262 154 K C -2.330 174.313 176.600 0.072 0.000 1.052 154 K CA -2.260 54.059 56.287 0.054 0.000 0.946 154 K CB 1.079 33.623 32.500 0.072 0.000 1.220 154 K HN 0.269 nan 8.250 nan 0.000 0.450 155 P HA -0.135 nan 4.420 nan 0.000 0.216 155 P C 0.890 178.259 177.300 0.115 0.000 1.153 155 P CA 1.231 64.375 63.100 0.073 0.000 0.858 155 P CB 0.277 32.008 31.700 0.052 0.000 0.789 156 G N -0.866 108.009 108.800 0.125 0.000 2.559 156 G HA2 -0.180 3.750 3.960 -0.049 0.000 0.216 156 G HA3 -0.180 3.750 3.960 -0.049 0.000 0.216 156 G C 1.270 176.382 174.900 0.354 0.000 1.126 156 G CA 0.194 45.400 45.100 0.176 0.000 0.778 156 G HN 0.251 nan 8.290 nan 0.000 0.543 157 L N -0.507 120.894 121.223 0.297 0.000 2.513 157 L HA 0.326 4.636 4.340 -0.049 0.000 0.222 157 L C 2.448 179.478 176.870 0.266 0.000 1.096 157 L CA 0.879 55.925 54.840 0.343 0.000 0.857 157 L CB 0.092 42.291 42.059 0.234 0.000 1.026 157 L HN 0.136 nan 8.230 nan 0.000 0.469 158 Q N 0.460 120.382 119.800 0.203 0.000 2.135 158 Q HA -0.243 4.067 4.340 -0.049 0.000 0.204 158 Q C 2.057 178.157 176.000 0.167 0.000 0.981 158 Q CA 1.928 57.817 55.803 0.143 0.000 0.856 158 Q CB -0.097 28.703 28.738 0.104 0.000 0.902 158 Q HN 0.476 nan 8.270 nan 0.000 0.425 159 K N -1.163 119.398 120.400 0.268 0.000 2.147 159 K HA -0.098 4.192 4.320 -0.049 0.000 0.205 159 K C 1.914 178.695 176.600 0.301 0.000 1.049 159 K CA 1.306 57.776 56.287 0.305 0.000 0.936 159 K CB -0.016 32.737 32.500 0.422 0.000 0.722 159 K HN 0.066 nan 8.250 nan 0.000 0.446 160 V N 0.503 120.538 119.914 0.202 0.000 2.323 160 V HA -0.189 3.902 4.120 -0.049 0.000 0.244 160 V C 2.177 178.138 176.094 -0.222 0.000 1.041 160 V CA 1.280 63.511 62.300 -0.115 0.000 1.025 160 V CB -0.192 31.598 31.823 -0.055 0.000 0.656 160 V HN 0.059 nan 8.190 nan 0.000 0.451 161 V N 0.405 120.288 119.914 -0.053 0.000 2.332 161 V HA -0.281 3.810 4.120 -0.049 0.000 0.248 161 V C 2.204 178.230 176.094 -0.112 0.000 1.055 161 V CA 2.261 64.520 62.300 -0.069 0.000 1.038 161 V CB -0.696 31.143 31.823 0.027 0.000 0.651 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.684 119.687 120.400 -0.049 0.000 2.310 162 D HA -0.085 4.525 4.640 -0.049 0.000 0.212 162 D C 1.853 178.105 176.300 -0.079 0.000 0.965 162 D CA 0.948 54.922 54.000 -0.042 0.000 0.879 162 D CB 0.201 41.008 40.800 0.012 0.000 0.921 162 D HN 0.390 nan 8.370 nan 0.000 0.510 163 V N 0.557 120.388 119.914 -0.138 0.000 3.608 163 V HA 0.018 4.108 4.120 -0.049 0.000 0.269 163 V C 2.030 177.947 176.094 -0.295 0.000 1.245 163 V CA 0.279 62.469 62.300 -0.184 0.000 1.138 163 V CB -0.108 31.592 31.823 -0.206 0.000 0.841 163 V HN 0.112 nan 8.190 nan 0.000 0.451 164 L N 1.037 122.041 121.223 -0.365 0.000 2.191 164 L HA -0.161 4.149 4.340 -0.049 0.000 0.212 164 L C 2.257 178.975 176.870 -0.253 0.000 1.103 164 L CA 1.992 56.584 54.840 -0.414 0.000 0.769 164 L CB -0.789 40.986 42.059 -0.473 0.000 0.908 164 L HN 0.557 nan 8.230 nan 0.000 0.438 165 D N -0.850 119.443 120.400 -0.178 0.000 2.263 165 D HA -0.190 4.420 4.640 -0.049 0.000 0.208 165 D C 1.991 178.226 176.300 -0.109 0.000 0.971 165 D CA 1.227 55.156 54.000 -0.119 0.000 0.867 165 D CB -0.249 40.500 40.800 -0.085 0.000 0.929 165 D HN 0.338 nan 8.370 nan 0.000 0.492 166 S N 0.134 115.757 115.700 -0.127 0.000 2.528 166 S HA 0.028 4.468 4.470 -0.049 0.000 0.219 166 S C 1.376 175.905 174.600 -0.118 0.000 0.985 166 S CA -0.113 58.023 58.200 -0.106 0.000 0.914 166 S CB -0.739 62.404 63.200 -0.094 0.000 0.776 166 S HN 0.600 nan 8.310 nan 0.000 0.526 167 I N -2.100 118.376 120.570 -0.157 0.000 3.176 167 I HA 0.498 4.638 4.170 -0.049 0.000 0.339 167 I C 1.066 177.107 176.117 -0.128 0.000 1.505 167 I CA -0.765 60.447 61.300 -0.147 0.000 0.969 167 I CB 0.427 38.309 38.000 -0.197 0.000 1.636 167 I HN -0.044 nan 8.210 nan 0.000 0.523 168 K N 1.889 122.227 120.400 -0.103 0.000 2.044 168 K HA -0.096 4.194 4.320 -0.049 0.000 0.210 168 K C 0.845 177.416 176.600 -0.049 0.000 1.049 168 K CA 2.086 58.326 56.287 -0.078 0.000 0.927 168 K CB 0.015 32.480 32.500 -0.060 0.000 0.713 168 K HN 0.703 nan 8.250 nan 0.000 0.443 169 T N -1.308 113.221 114.554 -0.042 0.000 2.952 169 T HA 0.227 4.547 4.350 -0.049 0.000 0.286 169 T C -0.498 174.187 174.700 -0.025 0.000 1.024 169 T CA -1.084 61.002 62.100 -0.023 0.000 1.029 169 T CB 1.825 70.683 68.868 -0.017 0.000 1.094 169 T HN 0.118 nan 8.240 nan 0.000 0.515 170 K N 0.150 120.543 120.400 -0.012 0.000 2.511 170 K HA 0.293 4.584 4.320 -0.049 0.000 0.280 170 K C 1.389 177.964 176.600 -0.041 0.000 1.008 170 K CA 1.223 57.494 56.287 -0.025 0.000 1.050 170 K CB -0.667 31.817 32.500 -0.026 0.000 0.889 170 K HN 1.098 nan 8.250 nan 0.000 0.484 171 G N 3.292 112.062 108.800 -0.050 0.000 2.258 171 G HA2 -0.257 3.673 3.960 -0.049 0.000 0.233 171 G HA3 -0.257 3.673 3.960 -0.049 0.000 0.233 171 G C -0.407 174.464 174.900 -0.050 0.000 1.006 171 G CA 0.071 45.142 45.100 -0.049 0.000 0.620 171 G HN 0.609 nan 8.290 nan 0.000 0.511 172 K N 1.393 121.761 120.400 -0.053 0.000 2.270 172 K HA 0.547 4.838 4.320 -0.049 0.000 0.276 172 K C 0.383 176.938 176.600 -0.075 0.000 1.023 172 K CA 0.587 56.837 56.287 -0.060 0.000 0.955 172 K CB 1.331 33.793 32.500 -0.064 0.000 0.975 172 K HN 0.575 nan 8.250 nan 0.000 0.471 173 S N 0.222 115.878 115.700 -0.073 0.000 2.627 173 S HA 0.848 5.288 4.470 -0.049 0.000 0.283 173 S C -1.363 173.190 174.600 -0.079 0.000 1.127 173 S CA -0.961 57.188 58.200 -0.084 0.000 0.863 173 S CB 2.192 65.351 63.200 -0.068 0.000 1.121 173 S HN 0.691 nan 8.310 nan 0.000 0.479 174 A N 0.979 123.748 122.820 -0.085 0.000 2.574 174 A HA 0.647 4.937 4.320 -0.049 0.000 0.297 174 A C -1.333 176.242 177.584 -0.015 0.000 1.062 174 A CA -0.819 51.186 52.037 -0.054 0.000 0.686 174 A CB 0.948 19.906 19.000 -0.070 0.000 1.285 174 A HN 0.814 nan 8.150 nan 0.000 0.403 175 D N 0.361 120.768 120.400 0.012 0.000 2.472 175 D HA 0.271 4.882 4.640 -0.049 0.000 0.237 175 D C -1.172 175.212 176.300 0.140 0.000 1.141 175 D CA 1.533 55.556 54.000 0.039 0.000 0.875 175 D CB 0.561 41.371 40.800 0.016 0.000 1.192 175 D HN 0.345 nan 8.370 nan 0.000 0.450 176 F N 1.825 121.713 119.950 -0.103 0.000 3.065 176 F HA 0.078 4.583 4.527 -0.037 0.000 0.383 176 F C -0.219 175.526 175.800 -0.092 0.000 1.259 176 F CA -0.559 57.376 58.000 -0.107 0.000 1.217 176 F CB 0.542 39.438 39.000 -0.173 0.000 2.042 176 F HN 0.092 nan 8.300 nan 0.000 0.641 177 T N -0.852 113.580 114.554 -0.203 0.000 2.927 177 T HA 0.392 4.712 4.350 -0.049 0.000 0.281 177 T C 0.426 174.992 174.700 -0.223 0.000 0.998 177 T CA -0.236 61.757 62.100 -0.179 0.000 1.019 177 T CB 1.436 70.249 68.868 -0.092 0.000 1.061 177 T HN 0.491 nan 8.240 nan 0.000 0.518 178 N N -1.562 117.061 118.700 -0.127 0.000 2.741 178 N HA -0.188 4.523 4.740 -0.049 0.000 0.251 178 N C -0.886 174.570 175.510 -0.089 0.000 1.112 178 N CA 0.617 53.615 53.050 -0.087 0.000 0.750 178 N CB -1.803 36.636 38.487 -0.080 0.000 1.119 178 N HN 0.652 nan 8.380 nan 0.000 0.561 179 F N 1.802 121.604 119.950 -0.246 0.000 2.438 179 F HA 0.292 4.794 4.527 -0.041 0.000 0.356 179 F C 0.330 176.199 175.800 0.114 0.000 1.099 179 F CA -0.974 56.943 58.000 -0.140 0.000 1.185 179 F CB 0.635 39.513 39.000 -0.204 0.000 1.115 179 F HN -0.043 nan 8.300 nan 0.000 0.526 180 D N 8.875 128.841 120.400 -0.723 0.000 2.396 180 D HA 0.227 4.837 4.640 -0.049 0.000 0.225 180 D C -1.708 174.269 176.300 -0.539 0.000 1.121 180 D CA -2.319 51.437 54.000 -0.407 0.000 0.853 180 D CB 1.588 42.239 40.800 -0.249 0.000 1.043 180 D HN 0.327 nan 8.370 nan 0.000 0.500 181 P HA -0.064 nan 4.420 nan 0.000 0.234 181 P C 1.003 178.349 177.300 0.077 0.000 1.167 181 P CA 0.321 63.446 63.100 0.042 0.000 0.763 181 P CB 0.449 32.150 31.700 0.002 0.000 0.835 182 R N -0.113 120.434 120.500 0.079 0.000 2.193 182 R HA -0.009 4.301 4.340 -0.049 0.000 0.229 182 R C 2.430 178.747 176.300 0.028 0.000 1.110 182 R CA 1.266 57.422 56.100 0.093 0.000 0.988 182 R CB -0.933 29.401 30.300 0.058 0.000 0.871 182 R HN 0.236 nan 8.270 nan 0.000 0.458 183 G N 0.209 108.995 108.800 -0.023 0.000 2.776 183 G HA2 -0.072 3.858 3.960 -0.049 0.000 0.209 183 G HA3 -0.072 3.858 3.960 -0.049 0.000 0.209 183 G C 1.065 176.006 174.900 0.070 0.000 1.145 183 G CA 0.100 45.203 45.100 0.005 0.000 0.791 183 G HN 0.175 nan 8.290 nan 0.000 0.530 184 L N 0.018 121.290 121.223 0.081 0.000 2.808 184 L HA 0.407 4.717 4.340 -0.049 0.000 0.246 184 L C 0.178 177.087 176.870 0.064 0.000 1.153 184 L CA -0.152 54.750 54.840 0.103 0.000 0.956 184 L CB 0.251 42.363 42.059 0.088 0.000 1.270 184 L HN 0.042 nan 8.230 nan 0.000 0.528 185 L N 1.902 123.153 121.223 0.046 0.000 2.307 185 L HA 0.433 4.743 4.340 -0.049 0.000 0.282 185 L C -1.876 175.001 176.870 0.011 0.000 1.051 185 L CA -1.797 53.056 54.840 0.021 0.000 0.804 185 L CB 0.943 43.002 42.059 0.000 0.000 1.197 185 L HN -0.139 nan 8.230 nan 0.000 0.431 186 P HA 0.139 nan 4.420 nan 0.000 0.275 186 P C -0.047 177.242 177.300 -0.019 0.000 1.266 186 P CA -0.414 62.685 63.100 -0.002 0.000 0.793 186 P CB 1.084 32.782 31.700 -0.004 0.000 1.074 187 E N -0.522 119.664 120.200 -0.022 0.000 2.047 187 E HA -0.069 4.252 4.350 -0.049 0.000 0.191 187 E C 0.916 177.488 176.600 -0.047 0.000 0.987 187 E CA 1.016 57.397 56.400 -0.031 0.000 0.799 187 E CB -0.241 29.441 29.700 -0.029 0.000 0.752 187 E HN 0.333 nan 8.360 nan 0.000 0.449 188 S N -0.116 115.548 115.700 -0.061 0.000 2.562 188 S HA 0.226 4.667 4.470 -0.049 0.000 0.275 188 S C 0.462 175.015 174.600 -0.078 0.000 1.281 188 S CA -0.515 57.634 58.200 -0.084 0.000 1.045 188 S CB 0.662 63.784 63.200 -0.130 0.000 0.962 188 S HN 0.151 nan 8.310 nan 0.000 0.503 189 L N 2.676 123.861 121.223 -0.062 0.000 2.769 189 L HA 0.287 4.597 4.340 -0.049 0.000 0.240 189 L C -0.158 176.735 176.870 0.038 0.000 1.163 189 L CA -0.255 54.578 54.840 -0.011 0.000 0.962 189 L CB -0.023 42.037 42.059 0.003 0.000 1.258 189 L HN 0.540 nan 8.230 nan 0.000 0.513 190 D N 1.258 121.584 120.400 -0.124 0.000 2.488 190 D HA 0.166 4.776 4.640 -0.049 0.000 0.238 190 D C -0.433 175.742 176.300 -0.209 0.000 1.138 190 D CA 0.854 54.691 54.000 -0.272 0.000 0.873 190 D CB 0.545 40.930 40.800 -0.691 0.000 1.183 190 D HN 0.127 nan 8.370 nan 0.000 0.458 191 Y N -1.069 119.151 120.300 -0.132 0.000 2.670 191 Y HA 0.630 5.151 4.550 -0.049 0.000 0.334 191 Y C -1.626 174.236 175.900 -0.064 0.000 1.185 191 Y CA -1.466 56.551 58.100 -0.138 0.000 1.053 191 Y CB 1.005 39.445 38.460 -0.034 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.866 122.446 121.300 0.467 0.000 2.689 192 W HA 0.635 5.265 4.660 -0.051 0.000 0.340 192 W C -0.801 175.986 176.519 0.448 0.000 1.060 192 W CA -0.740 56.816 57.345 0.352 0.000 1.218 192 W CB 2.369 31.996 29.460 0.277 0.000 1.410 192 W HN 0.739 nan 8.180 nan 0.000 0.528 193 T N 2.585 117.504 114.554 0.607 0.000 2.916 193 T HA 0.701 5.021 4.350 -0.049 0.000 0.305 193 T C -1.660 173.300 174.700 0.434 0.000 1.119 193 T CA -0.212 62.154 62.100 0.444 0.000 1.008 193 T CB 1.498 70.564 68.868 0.331 0.000 1.129 193 T HN 0.348 nan 8.240 nan 0.000 0.480 194 Y N 1.606 122.040 120.300 0.223 0.000 2.641 194 Y HA 0.732 5.252 4.550 -0.050 0.000 0.333 194 Y C -3.257 172.773 175.900 0.215 0.000 1.174 194 Y CA -2.312 55.899 58.100 0.185 0.000 1.057 194 Y CB 0.769 39.328 38.460 0.165 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.467 nan 4.420 nan 0.000 0.287 195 P C -0.484 176.897 177.300 0.135 0.000 1.281 195 P CA 0.460 63.594 63.100 0.056 0.000 0.781 195 P CB 1.816 33.585 31.700 0.114 0.000 0.903 196 G N 1.949 110.823 108.800 0.122 0.000 3.107 196 G HA2 0.668 4.598 3.960 -0.049 0.000 0.233 196 G HA3 0.668 4.598 3.960 -0.049 0.000 0.233 196 G C -0.881 174.198 174.900 0.298 0.000 1.168 196 G CA -0.370 44.923 45.100 0.321 0.000 0.801 196 G HN 0.643 nan 8.290 nan 0.000 0.605 197 S N -1.609 114.343 115.700 0.419 0.000 2.794 197 S HA 0.721 5.161 4.470 -0.049 0.000 0.299 197 S C -1.165 173.673 174.600 0.397 0.000 1.179 197 S CA -0.644 57.730 58.200 0.290 0.000 0.838 197 S CB 1.286 64.596 63.200 0.184 0.000 1.206 197 S HN 0.520 nan 8.310 nan 0.000 0.523 198 L N 1.902 123.254 121.223 0.216 0.000 2.461 198 L HA 0.330 4.641 4.340 -0.049 0.000 0.272 198 L C 1.869 178.867 176.870 0.213 0.000 1.197 198 L CA 0.823 55.794 54.840 0.218 0.000 0.836 198 L CB 0.817 42.914 42.059 0.063 0.000 1.105 198 L HN 1.087 nan 8.230 nan 0.000 0.477 199 T N -3.331 111.397 114.554 0.290 0.000 3.107 199 T HA 0.115 4.436 4.350 -0.049 0.000 0.249 199 T C 0.519 175.312 174.700 0.154 0.000 1.096 199 T CA 0.330 62.570 62.100 0.234 0.000 1.012 199 T CB -0.509 68.509 68.868 0.249 0.000 0.977 199 T HN 0.664 nan 8.240 nan 0.000 0.527 200 T N -0.662 113.842 114.554 -0.083 0.000 2.887 200 T HA 0.634 4.954 4.350 -0.049 0.000 0.288 200 T C -3.365 170.713 174.700 -1.037 0.000 1.021 200 T CA -2.530 59.181 62.100 -0.647 0.000 1.000 200 T CB 1.831 70.459 68.868 -0.399 0.000 1.034 200 T HN -0.224 nan 8.240 nan 0.000 0.467 201 P HA 0.124 nan 4.420 nan 0.000 0.266 201 P C -1.592 174.992 177.300 -1.193 0.000 1.193 201 P CA -1.104 60.818 63.100 -1.962 0.000 0.770 201 P CB 0.097 29.954 31.700 -3.071 0.000 0.836 202 P HA 0.017 nan 4.420 nan 0.000 0.247 202 P C 0.200 177.207 177.300 -0.489 0.000 1.225 202 P CA 0.392 62.999 63.100 -0.821 0.000 0.768 202 P CB -0.157 31.374 31.700 -0.281 0.000 1.020 203 L N -2.845 118.116 121.223 -0.435 0.000 3.843 203 L HA -0.208 4.102 4.340 -0.049 0.000 0.411 203 L C 0.383 177.217 176.870 -0.060 0.000 1.205 203 L CA 0.037 54.763 54.840 -0.191 0.000 0.945 203 L CB -2.347 39.623 42.059 -0.147 0.000 1.929 203 L HN 0.084 nan 8.230 nan 0.000 0.934 204 L N 0.796 121.982 121.223 -0.063 0.000 2.525 204 L HA -0.001 4.309 4.340 -0.049 0.000 0.278 204 L C 1.244 178.122 176.870 0.013 0.000 1.218 204 L CA 0.488 55.313 54.840 -0.024 0.000 0.878 204 L CB 0.130 42.160 42.059 -0.047 0.000 1.127 204 L HN 0.166 nan 8.230 nan 0.000 0.492 205 E N 2.760 122.973 120.200 0.021 0.000 2.028 205 E HA 0.124 4.445 4.350 -0.049 0.000 0.275 205 E C -0.165 176.447 176.600 0.021 0.000 1.171 205 E CA -0.259 56.169 56.400 0.047 0.000 1.186 205 E CB 0.116 29.849 29.700 0.056 0.000 1.256 205 E HN 0.649 nan 8.360 nan 0.000 0.474 206 C N 0.547 119.849 119.300 0.004 0.000 3.525 206 C HA 0.232 4.663 4.460 -0.049 0.000 0.289 206 C C 0.632 175.607 174.990 -0.024 0.000 1.496 206 C CA -0.594 58.410 59.018 -0.023 0.000 1.804 206 C CB -0.573 27.122 27.740 -0.075 0.000 2.708 206 C HN 0.255 nan 8.230 nan 0.000 0.642 207 V N 1.819 121.710 119.914 -0.038 0.000 2.427 207 V HA 0.401 4.492 4.120 -0.049 0.000 0.286 207 V C 0.161 176.125 176.094 -0.216 0.000 1.034 207 V CA 0.427 62.619 62.300 -0.180 0.000 0.893 207 V CB 1.555 33.163 31.823 -0.358 0.000 0.982 207 V HN 0.360 nan 8.190 nan 0.000 0.452 208 T N 4.705 119.084 114.554 -0.291 0.000 2.738 208 T HA 0.313 4.633 4.350 -0.049 0.000 0.298 208 T C -0.559 173.883 174.700 -0.430 0.000 0.962 208 T CA -0.063 61.874 62.100 -0.272 0.000 0.972 208 T CB 0.110 68.826 68.868 -0.254 0.000 0.928 208 T HN 0.573 nan 8.240 nan 0.000 0.474 209 W N 3.731 124.795 121.300 -0.393 0.000 2.315 209 W HA 0.568 5.196 4.660 -0.054 0.000 0.316 209 W C 0.013 176.379 176.519 -0.256 0.000 1.211 209 W CA -0.732 56.389 57.345 -0.373 0.000 1.201 209 W CB 0.569 29.670 29.460 -0.599 0.000 1.184 209 W HN 0.446 nan 8.180 nan 0.000 0.544 210 I N 4.726 125.293 120.570 -0.004 0.000 2.493 210 I HA 0.189 4.329 4.170 -0.049 0.000 0.279 210 I C -0.870 175.280 176.117 0.054 0.000 1.045 210 I CA -0.848 60.405 61.300 -0.078 0.000 1.106 210 I CB 0.886 38.652 38.000 -0.390 0.000 1.216 210 I HN -0.087 nan 8.210 nan 0.000 0.459 211 V N 6.882 126.915 119.914 0.198 0.000 2.347 211 V HA 0.366 4.457 4.120 -0.049 0.000 0.280 211 V C 0.406 176.639 176.094 0.231 0.000 1.021 211 V CA -0.577 61.809 62.300 0.143 0.000 0.847 211 V CB 1.597 33.478 31.823 0.097 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.332 125.597 121.223 0.069 0.000 2.426 212 L HA 0.246 4.557 4.340 -0.049 0.000 0.271 212 L C 1.650 178.570 176.870 0.085 0.000 1.169 212 L CA 0.020 54.888 54.840 0.047 0.000 0.836 212 L CB 0.493 42.545 42.059 -0.011 0.000 1.112 212 L HN 0.702 nan 8.230 nan 0.000 0.465 213 K N 2.229 122.538 120.400 -0.151 0.000 2.103 213 K HA -0.071 4.220 4.320 -0.049 0.000 0.204 213 K C 0.703 177.323 176.600 0.034 0.000 1.052 213 K CA 0.763 56.933 56.287 -0.194 0.000 0.945 213 K CB 0.237 32.260 32.500 -0.796 0.000 0.722 213 K HN 0.622 nan 8.250 nan 0.000 0.443 214 E N 2.595 122.764 120.200 -0.051 0.000 2.223 214 E HA 0.130 4.450 4.350 -0.049 0.000 0.282 214 E C -2.349 174.278 176.600 0.045 0.000 1.046 214 E CA -2.499 53.898 56.400 -0.004 0.000 0.857 214 E CB 0.917 30.586 29.700 -0.052 0.000 1.055 214 E HN 0.153 nan 8.360 nan 0.000 0.409 215 P HA 0.182 nan 4.420 nan 0.000 0.278 215 P C -0.300 177.039 177.300 0.064 0.000 1.258 215 P CA -0.383 62.750 63.100 0.055 0.000 0.811 215 P CB 0.935 32.648 31.700 0.022 0.000 1.063 216 I N -2.265 118.348 120.570 0.073 0.000 2.577 216 I HA 0.518 4.658 4.170 -0.049 0.000 0.305 216 I C -0.225 175.939 176.117 0.079 0.000 0.986 216 I CA -0.735 60.608 61.300 0.071 0.000 1.189 216 I CB 1.619 39.667 38.000 0.079 0.000 1.355 216 I HN 0.067 nan 8.210 nan 0.000 0.476 217 S N 3.857 119.594 115.700 0.062 0.000 2.508 217 S HA 0.669 5.109 4.470 -0.049 0.000 0.284 217 S C -0.196 174.421 174.600 0.029 0.000 1.192 217 S CA -0.666 57.564 58.200 0.051 0.000 1.070 217 S CB 1.645 64.869 63.200 0.041 0.000 1.004 217 S HN 0.638 nan 8.310 nan 0.000 0.493 218 V N 0.575 120.490 119.914 0.002 0.000 3.040 218 V HA 0.882 4.972 4.120 -0.049 0.000 0.312 218 V C 0.048 176.107 176.094 -0.057 0.000 1.115 218 V CA -1.138 61.136 62.300 -0.043 0.000 0.998 218 V CB 1.605 33.358 31.823 -0.117 0.000 1.042 218 V HN 0.842 nan 8.190 nan 0.000 0.433 219 S N 1.011 116.670 115.700 -0.070 0.000 2.617 219 S HA 0.317 4.757 4.470 -0.049 0.000 0.269 219 S C 1.347 175.893 174.600 -0.089 0.000 1.292 219 S CA 0.391 58.555 58.200 -0.060 0.000 1.010 219 S CB 1.301 64.475 63.200 -0.044 0.000 0.944 219 S HN 1.430 nan 8.310 nan 0.000 0.536 220 S N 0.786 116.448 115.700 -0.063 0.000 2.383 220 S HA -0.160 4.281 4.470 -0.049 0.000 0.229 220 S C 1.559 176.110 174.600 -0.081 0.000 1.030 220 S CA 1.800 59.961 58.200 -0.066 0.000 1.002 220 S CB -0.837 62.341 63.200 -0.036 0.000 0.829 220 S HN 0.803 nan 8.310 nan 0.000 0.467 221 E N 1.102 121.262 120.200 -0.067 0.000 2.077 221 E HA -0.133 4.187 4.350 -0.049 0.000 0.193 221 E C 2.385 178.928 176.600 -0.095 0.000 0.989 221 E CA 1.426 57.788 56.400 -0.063 0.000 0.800 221 E CB -0.244 29.431 29.700 -0.042 0.000 0.746 221 E HN 0.642 nan 8.360 nan 0.000 0.452 222 Q N -0.114 119.607 119.800 -0.131 0.000 2.050 222 Q HA -0.106 4.205 4.340 -0.049 0.000 0.202 222 Q C 2.351 178.123 176.000 -0.379 0.000 0.980 222 Q CA 1.392 57.077 55.803 -0.197 0.000 0.840 222 Q CB -0.250 28.366 28.738 -0.205 0.000 0.898 222 Q HN 0.208 nan 8.270 nan 0.000 0.424 223 V N 0.872 120.517 119.914 -0.450 0.000 2.667 223 V HA -0.166 3.924 4.120 -0.049 0.000 0.252 223 V C 1.921 177.844 176.094 -0.286 0.000 1.065 223 V CA 1.082 63.023 62.300 -0.599 0.000 1.083 223 V CB -0.206 31.373 31.823 -0.407 0.000 0.692 223 V HN 0.331 nan 8.190 nan 0.000 0.468 224 L N -0.432 120.700 121.223 -0.153 0.000 2.131 224 L HA -0.166 4.144 4.340 -0.049 0.000 0.210 224 L C 2.581 179.429 176.870 -0.036 0.000 1.092 224 L CA 1.719 56.523 54.840 -0.059 0.000 0.759 224 L CB -0.454 41.581 42.059 -0.040 0.000 0.903 224 L HN 0.289 nan 8.230 nan 0.000 0.435 225 K N -0.966 119.406 120.400 -0.047 0.000 2.217 225 K HA -0.095 4.196 4.320 -0.049 0.000 0.202 225 K C 2.015 178.621 176.600 0.010 0.000 1.051 225 K CA 0.883 57.160 56.287 -0.017 0.000 0.952 225 K CB -0.068 32.419 32.500 -0.022 0.000 0.736 225 K HN 0.072 nan 8.250 nan 0.000 0.453 226 F N 1.753 121.475 119.950 -0.379 0.000 2.134 226 F HA -0.107 4.400 4.527 -0.035 0.000 0.299 226 F C 1.956 177.568 175.800 -0.314 0.000 1.097 226 F CA 1.212 58.826 58.000 -0.644 0.000 1.264 226 F CB -0.362 37.857 39.000 -1.301 0.000 1.001 226 F HN -0.084 nan 8.300 nan 0.000 0.479 227 R N 0.045 120.591 120.500 0.076 0.000 2.339 227 R HA -0.060 4.250 4.340 -0.049 0.000 0.199 227 R C 1.580 177.957 176.300 0.127 0.000 1.018 227 R CA 0.487 56.725 56.100 0.231 0.000 1.036 227 R CB -0.219 30.197 30.300 0.194 0.000 0.899 227 R HN 0.280 nan 8.270 nan 0.000 0.473 228 K N 0.260 120.693 120.400 0.056 0.000 2.379 228 K HA 0.126 4.417 4.320 -0.049 0.000 0.194 228 K C 0.430 177.031 176.600 0.002 0.000 1.031 228 K CA 0.046 56.344 56.287 0.018 0.000 1.037 228 K CB 0.306 32.799 32.500 -0.011 0.000 0.824 228 K HN 0.076 nan 8.250 nan 0.000 0.516 229 L N 1.336 122.569 121.223 0.017 0.000 2.476 229 L HA 0.020 4.330 4.340 -0.049 0.000 0.264 229 L C 0.154 177.005 176.870 -0.031 0.000 1.224 229 L CA 0.149 54.988 54.840 -0.002 0.000 0.821 229 L CB 0.273 42.373 42.059 0.068 0.000 1.101 229 L HN 0.143 nan 8.230 nan 0.000 0.488 230 N N -0.191 118.483 118.700 -0.043 0.000 2.269 230 N HA 0.289 4.999 4.740 -0.049 0.000 0.304 230 N C 0.111 175.612 175.510 -0.016 0.000 1.072 230 N CA -0.624 52.401 53.050 -0.041 0.000 0.802 230 N CB 1.730 40.221 38.487 0.007 0.000 1.348 230 N HN 0.422 nan 8.380 nan 0.000 0.484 231 F N 0.367 120.339 119.950 0.038 0.000 2.234 231 F HA -0.039 4.437 4.527 -0.086 0.000 0.296 231 F C 1.658 177.443 175.800 -0.025 0.000 1.089 231 F CA 0.040 58.046 58.000 0.010 0.000 1.343 231 F CB 0.174 39.186 39.000 0.021 0.000 1.040 231 F HN 0.518 nan 8.300 nan 0.000 0.498 232 N N 1.231 120.042 118.700 0.184 0.000 2.399 232 N HA 0.130 4.840 4.740 -0.049 0.000 0.250 232 N C 0.181 175.712 175.510 0.035 0.000 1.272 232 N CA 0.231 53.330 53.050 0.080 0.000 0.928 232 N CB 0.644 39.172 38.487 0.068 0.000 1.158 232 N HN 0.049 nan 8.380 nan 0.000 0.463 233 G N -0.800 108.004 108.800 0.007 0.000 2.528 233 G HA2 0.142 4.072 3.960 -0.049 0.000 0.289 233 G HA3 0.142 4.072 3.960 -0.049 0.000 0.289 233 G C -0.480 174.417 174.900 -0.005 0.000 1.192 233 G CA -0.607 44.488 45.100 -0.009 0.000 0.921 233 G HN 0.753 nan 8.290 nan 0.000 0.512 234 E N -0.697 119.496 120.200 -0.012 0.000 2.452 234 E HA 0.321 4.641 4.350 -0.049 0.000 0.261 234 E C 1.332 177.927 176.600 -0.008 0.000 0.987 234 E CA 0.978 57.371 56.400 -0.011 0.000 0.926 234 E CB 0.072 29.762 29.700 -0.017 0.000 0.934 234 E HN 1.068 nan 8.360 nan 0.000 0.452 235 G N 3.406 112.203 108.800 -0.004 0.000 2.179 235 G HA2 -0.277 3.653 3.960 -0.049 0.000 0.260 235 G HA3 -0.277 3.653 3.960 -0.049 0.000 0.260 235 G C -0.123 174.778 174.900 0.001 0.000 0.977 235 G CA 0.481 45.580 45.100 -0.003 0.000 0.641 235 G HN 0.594 nan 8.290 nan 0.000 0.533 236 E N 0.455 120.658 120.200 0.005 0.000 2.232 236 E HA 0.505 4.825 4.350 -0.049 0.000 0.264 236 E C -2.559 174.051 176.600 0.017 0.000 0.973 236 E CA -2.274 54.132 56.400 0.009 0.000 0.849 236 E CB 1.090 30.795 29.700 0.009 0.000 1.198 236 E HN 0.070 nan 8.360 nan 0.000 0.407 237 P HA -0.080 nan 4.420 nan 0.000 0.265 237 P C -0.760 176.564 177.300 0.041 0.000 1.187 237 P CA 0.371 63.488 63.100 0.029 0.000 0.766 237 P CB 0.401 32.119 31.700 0.030 0.000 0.820 238 E N 2.602 122.827 120.200 0.041 0.000 2.324 238 E HA 0.038 4.358 4.350 -0.049 0.000 0.271 238 E C -0.556 176.090 176.600 0.075 0.000 1.028 238 E CA -0.038 56.392 56.400 0.051 0.000 0.890 238 E CB 0.315 30.037 29.700 0.038 0.000 1.004 238 E HN 0.372 nan 8.360 nan 0.000 0.431 239 E N 4.997 125.260 120.200 0.105 0.000 2.325 239 E HA 0.206 4.527 4.350 -0.049 0.000 0.248 239 E C -0.604 176.082 176.600 0.143 0.000 0.912 239 E CA -0.423 56.077 56.400 0.167 0.000 0.782 239 E CB 1.192 31.039 29.700 0.244 0.000 1.264 239 E HN 0.485 nan 8.360 nan 0.000 0.417 240 L N 2.890 124.163 121.223 0.084 0.000 2.525 240 L HA 0.063 4.373 4.340 -0.049 0.000 0.278 240 L C 0.709 177.433 176.870 -0.243 0.000 1.218 240 L CA 0.473 55.306 54.840 -0.011 0.000 0.878 240 L CB 0.171 42.257 42.059 0.045 0.000 1.127 240 L HN 0.539 nan 8.230 nan 0.000 0.492 241 M N 6.165 125.486 119.600 -0.465 0.000 2.557 241 M HA 0.331 4.782 4.480 -0.049 0.000 0.328 241 M C -0.763 175.285 176.300 -0.421 0.000 1.423 241 M CA -0.292 54.336 55.300 -1.120 0.000 1.418 241 M CB -0.122 32.099 32.600 -0.633 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.976 120.671 119.914 -0.365 0.000 3.049 242 V HA 0.553 4.643 4.120 -0.049 0.000 0.309 242 V C -0.443 175.649 176.094 -0.003 0.000 1.148 242 V CA -0.965 61.295 62.300 -0.068 0.000 0.990 242 V CB 1.954 33.869 31.823 0.153 0.000 1.039 242 V HN 0.740 nan 8.190 nan 0.000 0.430 243 D N 2.282 122.712 120.400 0.050 0.000 2.699 243 D HA -0.152 4.458 4.640 -0.049 0.000 0.239 243 D C 0.279 176.425 176.300 -0.256 0.000 1.136 243 D CA 1.379 55.467 54.000 0.147 0.000 0.668 243 D CB -0.860 40.018 40.800 0.130 0.000 1.060 243 D HN 1.073 nan 8.370 nan 0.000 0.429 244 N N 0.352 118.821 118.700 -0.386 0.000 2.802 244 N HA 0.052 4.763 4.740 -0.049 0.000 0.288 244 N C -0.098 175.079 175.510 -0.555 0.000 1.268 244 N CA -0.553 51.853 53.050 -1.074 0.000 1.035 244 N CB -0.437 37.639 38.487 -0.685 0.000 1.353 244 N HN 0.429 nan 8.380 nan 0.000 0.522 245 W N -0.432 120.724 121.300 -0.240 0.000 2.736 245 W HA 0.542 5.171 4.660 -0.051 0.000 0.335 245 W C -0.475 176.212 176.519 0.279 0.000 1.059 245 W CA -1.092 56.330 57.345 0.129 0.000 1.226 245 W CB 0.728 30.248 29.460 0.100 0.000 1.416 245 W HN -0.135 nan 8.180 nan 0.000 0.505 246 R N 4.307 125.085 120.500 0.463 0.000 2.349 246 R HA 0.408 4.718 4.340 -0.049 0.000 0.299 246 R C -2.117 174.349 176.300 0.277 0.000 1.027 246 R CA -1.455 54.786 56.100 0.235 0.000 0.958 246 R CB 1.538 32.000 30.300 0.270 0.000 1.047 246 R HN 0.204 nan 8.270 nan 0.000 0.468 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -0.972 176.382 177.300 0.090 0.000 1.256 247 P CA -0.357 62.894 63.100 0.250 0.000 0.795 247 P CB 0.620 32.409 31.700 0.148 0.000 1.038 248 A N 1.680 124.538 122.820 0.063 0.000 2.540 248 A HA 0.112 4.402 4.320 -0.049 0.000 0.239 248 A C 0.501 178.065 177.584 -0.033 0.000 1.061 248 A CA 0.247 52.270 52.037 -0.024 0.000 0.758 248 A CB -0.465 18.516 19.000 -0.032 0.000 0.991 248 A HN 0.434 nan 8.150 nan 0.000 0.502 249 Q N 0.915 120.683 119.800 -0.054 0.000 2.241 249 Q HA 0.470 4.780 4.340 -0.049 0.000 0.262 249 Q C -2.528 173.445 176.000 -0.045 0.000 1.014 249 Q CA -2.115 53.665 55.803 -0.038 0.000 0.885 249 Q CB 0.201 28.929 28.738 -0.016 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.035 nan 4.420 nan 0.000 0.264 250 P C 0.515 177.796 177.300 -0.031 0.000 1.193 250 P CA -0.019 63.062 63.100 -0.032 0.000 0.763 250 P CB 0.439 32.126 31.700 -0.022 0.000 0.810 251 L N 4.225 125.419 121.223 -0.047 0.000 2.141 251 L HA -0.099 4.212 4.340 -0.049 0.000 0.209 251 L C 1.068 177.932 176.870 -0.010 0.000 1.094 251 L CA 1.530 56.338 54.840 -0.053 0.000 0.763 251 L CB -0.770 41.243 42.059 -0.077 0.000 0.908 251 L HN 0.408 nan 8.230 nan 0.000 0.437 252 K N -0.802 119.594 120.400 -0.006 0.000 1.939 252 K HA -0.401 3.889 4.320 -0.049 0.000 0.165 252 K C 0.547 177.156 176.600 0.015 0.000 1.508 252 K CA 1.735 58.027 56.287 0.008 0.000 0.525 252 K CB -1.306 31.206 32.500 0.019 0.000 0.615 252 K HN 0.442 nan 8.250 nan 0.000 0.888 253 N N 2.086 120.803 118.700 0.027 0.000 3.254 253 N HA 0.024 4.734 4.740 -0.049 0.000 0.308 253 N C -0.889 174.650 175.510 0.048 0.000 1.281 253 N CA 0.063 53.132 53.050 0.032 0.000 1.212 253 N CB 0.089 38.596 38.487 0.032 0.000 1.478 253 N HN 0.160 nan 8.380 nan 0.000 0.548 254 R N 0.685 121.213 120.500 0.046 0.000 2.740 254 R HA 0.335 4.646 4.340 -0.049 0.000 0.273 254 R C -1.135 175.197 176.300 0.053 0.000 0.998 254 R CA -0.692 55.451 56.100 0.072 0.000 0.900 254 R CB 2.094 32.461 30.300 0.112 0.000 1.223 254 R HN 0.324 nan 8.270 nan 0.000 0.466 255 Q N 1.632 121.479 119.800 0.078 0.000 2.353 255 Q HA 0.480 4.790 4.340 -0.049 0.000 0.268 255 Q C -0.776 175.288 176.000 0.106 0.000 1.045 255 Q CA -0.691 55.150 55.803 0.064 0.000 0.811 255 Q CB 2.880 31.651 28.738 0.056 0.000 1.305 255 Q HN 0.413 nan 8.270 nan 0.000 0.447 256 I N 2.662 123.280 120.570 0.080 0.000 2.331 256 I HA 0.286 4.426 4.170 -0.049 0.000 0.292 256 I C -0.105 176.106 176.117 0.157 0.000 0.998 256 I CA -0.671 60.714 61.300 0.142 0.000 1.267 256 I CB 0.679 38.704 38.000 0.042 0.000 1.386 256 I HN 0.227 nan 8.210 nan 0.000 0.476 257 K N 5.013 125.537 120.400 0.206 0.000 2.164 257 K HA 0.738 5.028 4.320 -0.049 0.000 0.258 257 K C -0.619 176.077 176.600 0.160 0.000 0.951 257 K CA -0.606 55.759 56.287 0.131 0.000 0.844 257 K CB 2.232 34.778 32.500 0.077 0.000 1.099 257 K HN 0.655 nan 8.250 nan 0.000 0.435 258 A N 0.762 123.578 122.820 -0.007 0.000 2.325 258 A HA 0.355 4.645 4.320 -0.049 0.000 0.333 258 A C 0.836 178.200 177.584 -0.368 0.000 1.155 258 A CA -0.410 51.481 52.037 -0.245 0.000 0.814 258 A CB 0.683 19.341 19.000 -0.569 0.000 1.206 258 A HN 0.725 nan 8.150 nan 0.000 0.482 259 S N 0.474 115.871 115.700 -0.506 0.000 2.558 259 S HA 0.291 4.732 4.470 -0.049 0.000 0.217 259 S C 0.136 174.762 174.600 0.044 0.000 0.975 259 S CA 0.174 58.105 58.200 -0.448 0.000 0.912 259 S CB -0.692 61.816 63.200 -1.153 0.000 0.776 259 S HN 1.029 nan 8.310 nan 0.000 0.526 260 F N -0.102 119.827 119.950 -0.034 0.000 2.611 260 F HA 0.823 5.321 4.527 -0.050 0.000 0.324 260 F C -0.247 175.513 175.800 -0.068 0.000 1.061 260 F CA -1.744 56.232 58.000 -0.040 0.000 0.954 260 F CB 1.005 39.898 39.000 -0.178 0.000 1.301 260 F HN -0.312 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.257 120.400 -0.238 0.000 2.780 261 K HA 0.000 4.290 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.075 56.287 -0.354 0.000 0.838 261 K CB 0.000 32.223 32.500 -0.462 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543