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 1ym5_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLMVPFKQVD VFTEKPFMGN PVAVINFLEI DENEVSQEEL QAIANWTNLS DATA SEQUENCE ETTFLFKPSD KKYDYKLRIF TPRSELPFAG HPTIGSCKAF LEFTKNTTAT DATA SEQUENCE SLVQECKIGA VPITINEGLI SFKAPMADYE SISSEMIADY EKAIGLKFIK DATA SEQUENCE PPALLHTGPE WIVALVEDAE TCFNANPNFA MLAHQTKQND HVGIILAGPK DATA SEQUENCE KEAAIKNSYE MRAFAPVINV YEDPVCGSGS VALARYLQEV YKFEKTTDIT DATA SEQUENCE ISEGGRLKRN GLMLASIKKE ADNSTSYYIA GHATTVIDGK IKVH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.025 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 3 L N 4.111 125.321 121.223 -0.021 0.000 2.418 3 L HA 0.649 4.996 4.340 0.012 0.000 0.274 3 L C -0.249 176.613 176.870 -0.013 0.000 1.135 3 L CA 0.326 55.164 54.840 -0.003 0.000 0.870 3 L CB 0.094 42.166 42.059 0.023 0.000 1.154 3 L HN 0.784 nan 8.230 nan 0.000 0.462 4 M N 6.294 125.889 119.600 -0.008 0.000 2.393 4 M HA 0.541 5.028 4.480 0.012 0.000 0.316 4 M C -0.757 175.540 176.300 -0.005 0.000 1.087 4 M CA -0.942 54.347 55.300 -0.017 0.000 0.937 4 M CB 2.074 34.659 32.600 -0.025 0.000 1.668 4 M HN 0.441 nan 8.290 nan 0.000 0.438 5 V N 0.588 120.491 119.914 -0.019 0.000 2.919 5 V HA 0.767 4.894 4.120 0.012 0.000 0.316 5 V C -2.927 173.120 176.094 -0.079 0.000 1.077 5 V CA -2.552 59.716 62.300 -0.054 0.000 0.977 5 V CB 1.518 33.300 31.823 -0.068 0.000 1.039 5 V HN 0.578 nan 8.190 nan 0.000 0.441 6 P HA 0.332 nan 4.420 nan 0.000 0.269 6 P C -1.295 176.002 177.300 -0.006 0.000 1.209 6 P CA 0.337 63.394 63.100 -0.072 0.000 0.776 6 P CB 0.145 31.725 31.700 -0.201 0.000 0.876 7 F N 2.164 122.171 119.950 0.095 0.000 2.581 7 F HA 0.534 5.062 4.527 0.001 0.000 0.311 7 F C -1.087 174.821 175.800 0.181 0.000 1.113 7 F CA -0.708 57.367 58.000 0.124 0.000 0.935 7 F CB 1.861 40.864 39.000 0.004 0.000 1.232 7 F HN 0.090 nan 8.300 nan 0.000 0.445 8 K N 4.487 124.472 120.400 -0.692 0.000 2.427 8 K HA 0.302 4.629 4.320 0.012 0.000 0.252 8 K C -1.572 174.461 176.600 -0.946 0.000 0.931 8 K CA -0.990 54.899 56.287 -0.663 0.000 0.793 8 K CB 2.487 34.645 32.500 -0.569 0.000 1.211 8 K HN 0.656 nan 8.250 nan 0.000 0.426 9 Q N 2.681 122.161 119.800 -0.534 0.000 2.400 9 Q HA 0.312 4.659 4.340 0.012 0.000 0.255 9 Q C -1.307 174.564 176.000 -0.216 0.000 1.008 9 Q CA -0.637 54.984 55.803 -0.302 0.000 0.841 9 Q CB 1.272 30.010 28.738 -0.001 0.000 1.220 9 Q HN 0.327 nan 8.270 nan 0.000 0.474 10 V N 3.478 123.256 119.914 -0.225 0.000 2.427 10 V HA 0.216 4.343 4.120 0.012 0.000 0.286 10 V C -0.315 175.700 176.094 -0.131 0.000 1.034 10 V CA -0.761 61.420 62.300 -0.198 0.000 0.893 10 V CB 1.663 33.348 31.823 -0.229 0.000 0.982 10 V HN 0.713 nan 8.190 nan 0.000 0.452 11 D N 3.501 123.827 120.400 -0.123 0.000 2.313 11 D HA 0.405 5.052 4.640 0.012 0.000 0.239 11 D C -0.409 175.853 176.300 -0.063 0.000 1.142 11 D CA 0.110 54.065 54.000 -0.075 0.000 0.847 11 D CB 1.564 42.296 40.800 -0.112 0.000 1.082 11 D HN 0.275 nan 8.370 nan 0.000 0.480 12 V N 4.700 124.592 119.914 -0.036 0.000 2.539 12 V HA 0.344 4.471 4.120 0.012 0.000 0.292 12 V C 0.192 176.236 176.094 -0.082 0.000 1.045 12 V CA -0.582 61.609 62.300 -0.182 0.000 0.945 12 V CB 0.718 32.368 31.823 -0.288 0.000 0.993 12 V HN 0.673 nan 8.190 nan 0.000 0.464 13 F N 1.065 121.067 119.950 0.086 0.000 2.937 13 F HA -0.148 4.388 4.527 0.014 0.000 0.290 13 F C 0.327 176.167 175.800 0.067 0.000 0.802 13 F CA 1.146 59.194 58.000 0.079 0.000 1.336 13 F CB -1.966 37.066 39.000 0.053 0.000 1.438 13 F HN 0.733 nan 8.300 nan 0.000 0.469 14 T N -1.487 113.175 114.554 0.180 0.000 2.885 14 T HA 0.524 4.881 4.350 0.012 0.000 0.322 14 T C 0.476 175.209 174.700 0.056 0.000 1.387 14 T CA -0.242 61.918 62.100 0.100 0.000 1.041 14 T CB 1.821 70.726 68.868 0.061 0.000 1.287 14 T HN 0.192 nan 8.240 nan 0.000 0.491 15 E N 0.888 121.085 120.200 -0.004 0.000 2.489 15 E HA 0.198 4.555 4.350 0.012 0.000 0.204 15 E C -0.195 176.376 176.600 -0.047 0.000 1.006 15 E CA 0.099 56.474 56.400 -0.040 0.000 0.936 15 E CB 0.622 30.253 29.700 -0.115 0.000 1.002 15 E HN 0.325 nan 8.360 nan 0.000 0.488 16 K N 2.129 122.508 120.400 -0.036 0.000 2.265 16 K HA 0.317 4.644 4.320 0.012 0.000 0.267 16 K C -2.727 173.834 176.600 -0.064 0.000 0.994 16 K CA -2.220 54.046 56.287 -0.034 0.000 0.860 16 K CB 1.553 34.052 32.500 -0.001 0.000 1.099 16 K HN -0.198 nan 8.250 nan 0.000 0.448 17 P HA -0.065 nan 4.420 nan 0.000 0.265 17 P C -0.517 176.615 177.300 -0.279 0.000 1.187 17 P CA 0.227 63.094 63.100 -0.388 0.000 0.766 17 P CB 0.095 31.456 31.700 -0.565 0.000 0.820 18 F N -1.187 118.771 119.950 0.013 0.000 2.748 18 F HA -0.233 4.300 4.527 0.010 0.000 0.370 18 F C 1.194 177.008 175.800 0.023 0.000 0.620 18 F CA 0.662 58.672 58.000 0.016 0.000 1.233 18 F CB -2.127 36.880 39.000 0.012 0.000 1.708 18 F HN 0.300 nan 8.300 nan 0.000 0.298 19 M N -0.433 119.234 119.600 0.112 0.000 2.441 19 M HA 0.376 4.863 4.480 0.012 0.000 0.244 19 M C 1.531 177.883 176.300 0.086 0.000 1.122 19 M CA 1.135 56.494 55.300 0.098 0.000 1.041 19 M CB -0.560 32.086 32.600 0.075 0.000 1.438 19 M HN 0.257 nan 8.290 nan 0.000 0.484 20 G N 0.169 109.014 108.800 0.075 0.000 2.990 20 G HA2 0.311 4.278 3.960 0.012 0.000 0.208 20 G HA3 0.311 4.278 3.960 0.012 0.000 0.208 20 G C -0.760 174.188 174.900 0.080 0.000 1.334 20 G CA -0.343 44.815 45.100 0.097 0.000 1.024 20 G HN 0.203 nan 8.290 nan 0.000 0.574 21 N N 1.306 120.052 118.700 0.078 0.000 2.443 21 N HA 0.420 5.167 4.740 0.012 0.000 0.269 21 N C -2.709 172.861 175.510 0.099 0.000 0.985 21 N CA -1.662 51.399 53.050 0.018 0.000 0.921 21 N CB 2.338 40.727 38.487 -0.163 0.000 1.195 21 N HN 0.073 nan 8.380 nan 0.000 0.492 22 P HA 0.052 nan 4.420 nan 0.000 0.271 22 P C -0.666 176.746 177.300 0.187 0.000 1.218 22 P CA -0.227 62.938 63.100 0.108 0.000 0.780 22 P CB 1.422 33.167 31.700 0.075 0.000 0.901 23 V N 2.035 121.964 119.914 0.026 0.000 2.638 23 V HA 0.644 4.771 4.120 0.012 0.000 0.306 23 V C -0.673 175.340 176.094 -0.136 0.000 1.052 23 V CA -0.960 61.291 62.300 -0.082 0.000 0.885 23 V CB 1.704 33.355 31.823 -0.286 0.000 0.999 23 V HN 0.741 nan 8.190 nan 0.000 0.424 24 A N 6.025 128.785 122.820 -0.100 0.000 2.328 24 A HA 0.749 5.076 4.320 0.012 0.000 0.284 24 A C -0.677 176.730 177.584 -0.294 0.000 1.160 24 A CA -0.314 51.633 52.037 -0.148 0.000 0.818 24 A CB 0.918 20.019 19.000 0.169 0.000 1.087 24 A HN 1.127 nan 8.150 nan 0.000 0.504 25 V N 4.339 123.957 119.914 -0.493 0.000 2.443 25 V HA 0.305 4.432 4.120 0.012 0.000 0.293 25 V C -0.780 175.133 176.094 -0.301 0.000 1.021 25 V CA -0.264 61.823 62.300 -0.356 0.000 0.848 25 V CB 1.169 32.851 31.823 -0.235 0.000 0.998 25 V HN 0.730 nan 8.190 nan 0.000 0.424 26 I N 4.196 124.552 120.570 -0.357 0.000 2.331 26 I HA 0.340 4.517 4.170 0.012 0.000 0.292 26 I C 0.486 176.311 176.117 -0.488 0.000 0.998 26 I CA -0.088 60.990 61.300 -0.369 0.000 1.267 26 I CB 1.158 38.867 38.000 -0.485 0.000 1.386 26 I HN 0.499 nan 8.210 nan 0.000 0.476 27 N N 5.978 124.301 118.700 -0.628 0.000 2.482 27 N HA 0.122 4.869 4.740 0.012 0.000 0.242 27 N C -0.434 174.802 175.510 -0.456 0.000 1.100 27 N CA 0.094 52.702 53.050 -0.737 0.000 0.946 27 N CB 0.031 37.731 38.487 -1.312 0.000 1.227 27 N HN 0.310 nan 8.380 nan 0.000 0.508 28 F N 2.682 122.414 119.950 -0.363 0.000 2.684 28 F HA 0.286 4.821 4.527 0.014 0.000 0.298 28 F C 1.511 177.194 175.800 -0.195 0.000 1.120 28 F CA -0.414 57.380 58.000 -0.343 0.000 1.332 28 F CB -0.097 38.468 39.000 -0.725 0.000 0.986 28 F HN 0.430 nan 8.300 nan 0.000 0.524 29 L N -0.581 120.652 121.223 0.017 0.000 2.275 29 L HA -0.110 4.237 4.340 0.012 0.000 0.215 29 L C 1.494 178.427 176.870 0.106 0.000 1.119 29 L CA 1.330 56.227 54.840 0.095 0.000 0.790 29 L CB -0.142 41.956 42.059 0.065 0.000 0.919 29 L HN 0.135 nan 8.230 nan 0.000 0.443 30 E N 0.284 120.529 120.200 0.075 0.000 2.501 30 E HA 0.170 4.528 4.350 0.012 0.000 0.200 30 E C -0.149 176.502 176.600 0.085 0.000 1.016 30 E CA -0.175 56.268 56.400 0.072 0.000 0.921 30 E CB 0.546 30.268 29.700 0.036 0.000 1.034 30 E HN 0.424 nan 8.360 nan 0.000 0.468 31 I N -3.185 117.455 120.570 0.118 0.000 2.785 31 I HA 0.412 4.589 4.170 0.012 0.000 0.302 31 I C -0.360 175.821 176.117 0.107 0.000 1.069 31 I CA -1.113 60.236 61.300 0.080 0.000 1.045 31 I CB 1.721 39.738 38.000 0.029 0.000 1.236 31 I HN -0.350 nan 8.210 nan 0.000 0.429 32 D N 3.432 123.859 120.400 0.044 0.000 2.358 32 D HA 0.004 4.651 4.640 0.012 0.000 0.258 32 D C 0.918 177.210 176.300 -0.013 0.000 1.223 32 D CA 0.496 54.513 54.000 0.028 0.000 0.886 32 D CB 1.070 41.865 40.800 -0.009 0.000 1.120 32 D HN 0.875 nan 8.370 nan 0.000 0.482 33 E N 3.455 123.636 120.200 -0.032 0.000 2.171 33 E HA -0.275 4.082 4.350 0.012 0.000 0.197 33 E C 1.018 177.452 176.600 -0.277 0.000 0.997 33 E CA 0.937 57.135 56.400 -0.338 0.000 0.810 33 E CB 0.231 29.513 29.700 -0.698 0.000 0.738 33 E HN 0.403 nan 8.360 nan 0.000 0.467 34 N N 1.016 119.614 118.700 -0.169 0.000 2.137 34 N HA -0.186 4.561 4.740 0.012 0.000 0.190 34 N C 0.765 176.203 175.510 -0.121 0.000 1.017 34 N CA 1.333 54.306 53.050 -0.128 0.000 0.859 34 N CB -0.174 38.264 38.487 -0.082 0.000 1.002 34 N HN 0.349 nan 8.380 nan 0.000 0.428 35 E N -0.105 120.025 120.200 -0.116 0.000 2.403 35 E HA 0.127 4.484 4.350 0.012 0.000 0.187 35 E C -0.683 175.828 176.600 -0.148 0.000 1.073 35 E CA -0.063 56.272 56.400 -0.109 0.000 0.888 35 E CB 0.499 30.149 29.700 -0.084 0.000 1.035 35 E HN -0.026 nan 8.360 nan 0.000 0.471 36 V N 1.535 121.340 119.914 -0.182 0.000 2.524 36 V HA 0.138 4.265 4.120 0.012 0.000 0.297 36 V C -0.009 175.972 176.094 -0.189 0.000 1.035 36 V CA -1.020 61.149 62.300 -0.218 0.000 0.867 36 V CB 1.722 33.370 31.823 -0.292 0.000 1.004 36 V HN 0.181 nan 8.190 nan 0.000 0.426 37 S N 3.671 119.265 115.700 -0.177 0.000 2.601 37 S HA 0.214 4.691 4.470 0.012 0.000 0.271 37 S C 0.844 175.366 174.600 -0.130 0.000 1.305 37 S CA -0.209 57.908 58.200 -0.140 0.000 1.022 37 S CB 1.494 64.615 63.200 -0.132 0.000 0.940 37 S HN 0.729 nan 8.310 nan 0.000 0.525 38 Q N 0.590 120.352 119.800 -0.064 0.000 2.234 38 Q HA -0.180 4.167 4.340 0.012 0.000 0.206 38 Q C 1.383 177.369 176.000 -0.023 0.000 0.980 38 Q CA 1.927 57.739 55.803 0.014 0.000 0.869 38 Q CB -0.118 28.672 28.738 0.087 0.000 0.912 38 Q HN 0.863 nan 8.270 nan 0.000 0.436 39 E N 0.202 120.369 120.200 -0.055 0.000 2.112 39 E HA -0.147 4.210 4.350 0.012 0.000 0.190 39 E C 1.660 178.196 176.600 -0.108 0.000 0.979 39 E CA 0.840 57.209 56.400 -0.052 0.000 0.814 39 E CB -0.041 29.630 29.700 -0.047 0.000 0.762 39 E HN 0.330 nan 8.360 nan 0.000 0.460 40 E N 0.661 120.752 120.200 -0.182 0.000 2.038 40 E HA -0.209 4.148 4.350 0.012 0.000 0.195 40 E C 1.890 178.379 176.600 -0.185 0.000 1.000 40 E CA 1.172 57.423 56.400 -0.248 0.000 0.803 40 E CB -0.087 29.402 29.700 -0.351 0.000 0.750 40 E HN 0.179 nan 8.360 nan 0.000 0.448 41 L N 0.324 121.339 121.223 -0.348 0.000 2.012 41 L HA -0.242 4.105 4.340 0.012 0.000 0.210 41 L C 2.832 179.320 176.870 -0.637 0.000 1.073 41 L CA 1.373 55.775 54.840 -0.731 0.000 0.748 41 L CB -0.599 40.778 42.059 -1.138 0.000 0.891 41 L HN 0.238 nan 8.230 nan 0.000 0.431 42 Q N 0.275 119.785 119.800 -0.483 0.000 2.112 42 Q HA -0.211 4.136 4.340 0.012 0.000 0.206 42 Q C 2.173 178.186 176.000 0.021 0.000 0.987 42 Q CA 2.276 58.003 55.803 -0.127 0.000 0.858 42 Q CB -0.337 28.457 28.738 0.094 0.000 0.905 42 Q HN 0.472 nan 8.270 nan 0.000 0.420 43 A N -0.158 122.674 122.820 0.019 0.000 1.898 43 A HA -0.121 4.206 4.320 0.012 0.000 0.216 43 A C 2.134 179.817 177.584 0.166 0.000 1.181 43 A CA 1.413 53.504 52.037 0.090 0.000 0.620 43 A CB -0.679 18.356 19.000 0.058 0.000 0.819 43 A HN 0.465 nan 8.150 nan 0.000 0.442 44 I N -0.279 120.393 120.570 0.170 0.000 2.226 44 I HA -0.272 3.905 4.170 0.012 0.000 0.245 44 I C 2.927 179.233 176.117 0.316 0.000 1.100 44 I CA 1.077 62.538 61.300 0.269 0.000 1.374 44 I CB -0.329 37.884 38.000 0.355 0.000 1.057 44 I HN 0.362 nan 8.210 nan 0.000 0.413 45 A N 0.573 123.546 122.820 0.254 0.000 1.930 45 A HA -0.221 4.106 4.320 0.012 0.000 0.217 45 A C 2.190 179.903 177.584 0.215 0.000 1.175 45 A CA 1.727 53.905 52.037 0.235 0.000 0.627 45 A CB -0.778 18.383 19.000 0.269 0.000 0.815 45 A HN 0.497 nan 8.150 nan 0.000 0.443 46 N N -1.569 117.258 118.700 0.212 0.000 2.142 46 N HA -0.193 4.554 4.740 0.012 0.000 0.186 46 N C 1.749 177.382 175.510 0.204 0.000 1.023 46 N CA 1.622 54.783 53.050 0.185 0.000 0.852 46 N CB -0.269 38.320 38.487 0.169 0.000 0.998 46 N HN 0.695 nan 8.380 nan 0.000 0.424 47 W N 2.086 123.422 121.300 0.060 0.000 2.381 47 W HA -0.125 4.539 4.660 0.007 0.000 0.301 47 W C 2.568 179.108 176.519 0.035 0.000 1.205 47 W CA 2.565 59.934 57.345 0.041 0.000 1.285 47 W CB -0.662 28.818 29.460 0.033 0.000 1.133 47 W HN 0.110 nan 8.180 nan 0.000 0.521 48 T N -1.330 113.316 114.554 0.153 0.000 2.915 48 T HA -0.185 4.172 4.350 0.012 0.000 0.269 48 T C 1.278 175.921 174.700 -0.096 0.000 1.071 48 T CA 1.280 63.343 62.100 -0.061 0.000 1.132 48 T CB -0.700 68.241 68.868 0.121 0.000 0.878 48 T HN 0.302 nan 8.240 nan 0.000 0.479 49 N N 0.060 118.754 118.700 -0.010 0.000 2.741 49 N HA -0.129 4.618 4.740 0.012 0.000 0.250 49 N C -0.658 174.864 175.510 0.021 0.000 1.115 49 N CA 0.491 53.539 53.050 -0.004 0.000 0.724 49 N CB -2.135 36.310 38.487 -0.070 0.000 1.090 49 N HN 0.683 nan 8.380 nan 0.000 0.558 50 L N -0.244 121.010 121.223 0.053 0.000 2.387 50 L HA 0.331 4.678 4.340 0.012 0.000 0.266 50 L C 2.022 178.953 176.870 0.101 0.000 1.059 50 L CA -0.032 54.852 54.840 0.073 0.000 0.801 50 L CB 0.993 43.102 42.059 0.083 0.000 1.223 50 L HN 0.252 nan 8.230 nan 0.000 0.456 51 S N 0.258 116.032 115.700 0.123 0.000 2.374 51 S HA -0.157 4.320 4.470 0.012 0.000 0.227 51 S C 0.284 174.977 174.600 0.154 0.000 1.037 51 S CA 1.033 59.322 58.200 0.148 0.000 1.024 51 S CB -0.244 63.065 63.200 0.181 0.000 0.861 51 S HN 0.708 nan 8.310 nan 0.000 0.456 52 E N -0.967 119.319 120.200 0.144 0.000 2.413 52 E HA 0.687 5.044 4.350 0.012 0.000 0.277 52 E C -1.433 175.194 176.600 0.045 0.000 0.958 52 E CA -0.566 55.890 56.400 0.094 0.000 0.779 52 E CB 2.174 31.887 29.700 0.022 0.000 1.278 52 E HN 0.053 nan 8.360 nan 0.000 0.456 53 T N 1.038 115.629 114.554 0.060 0.000 2.921 53 T HA 0.691 5.049 4.350 0.012 0.000 0.297 53 T C -0.942 173.683 174.700 -0.125 0.000 1.013 53 T CA -0.885 61.182 62.100 -0.055 0.000 0.990 53 T CB 1.362 70.231 68.868 0.000 0.000 1.023 53 T HN 0.593 nan 8.240 nan 0.000 0.447 54 T N 0.058 114.402 114.554 -0.349 0.000 2.916 54 T HA 0.853 5.210 4.350 0.012 0.000 0.292 54 T C -1.242 173.091 174.700 -0.611 0.000 1.064 54 T CA -0.823 61.124 62.100 -0.254 0.000 1.011 54 T CB 1.159 69.961 68.868 -0.111 0.000 1.152 54 T HN 0.347 nan 8.240 nan 0.000 0.510 55 F N 0.556 120.576 119.950 0.116 0.000 2.536 55 F HA 0.534 5.068 4.527 0.011 0.000 0.322 55 F C -0.400 175.381 175.800 -0.033 0.000 1.144 55 F CA -1.168 56.822 58.000 -0.016 0.000 0.924 55 F CB 1.729 40.819 39.000 0.151 0.000 1.181 55 F HN 0.394 nan 8.300 nan 0.000 0.438 56 L N 4.177 125.368 121.223 -0.052 0.000 2.290 56 L HA 0.474 4.821 4.340 0.012 0.000 0.284 56 L C -0.907 175.884 176.870 -0.131 0.000 1.078 56 L CA -0.095 54.746 54.840 0.001 0.000 0.815 56 L CB 0.469 42.526 42.059 -0.004 0.000 1.162 56 L HN 0.498 nan 8.230 nan 0.000 0.435 57 F N 1.380 121.491 119.950 0.270 0.000 2.611 57 F HA 0.436 4.973 4.527 0.017 0.000 0.324 57 F C 0.290 176.216 175.800 0.210 0.000 1.061 57 F CA -1.096 57.043 58.000 0.231 0.000 0.954 57 F CB 1.397 40.510 39.000 0.188 0.000 1.301 57 F HN 0.233 nan 8.300 nan 0.000 0.482 58 K N 3.161 123.799 120.400 0.397 0.000 2.489 58 K HA 0.095 4.422 4.320 0.012 0.000 0.278 58 K C -2.346 174.399 176.600 0.242 0.000 1.000 58 K CA -1.100 55.355 56.287 0.280 0.000 1.012 58 K CB 0.089 32.715 32.500 0.209 0.000 0.903 58 K HN 0.202 nan 8.250 nan 0.000 0.485 59 P HA -0.035 nan 4.420 nan 0.000 0.274 59 P C 0.169 177.575 177.300 0.176 0.000 1.237 59 P CA -0.204 63.011 63.100 0.191 0.000 0.793 59 P CB 1.166 33.015 31.700 0.248 0.000 0.977 60 S N -0.763 115.038 115.700 0.169 0.000 2.515 60 S HA -0.037 4.440 4.470 0.012 0.000 0.231 60 S C 0.484 175.185 174.600 0.169 0.000 0.987 60 S CA 0.587 58.874 58.200 0.144 0.000 0.936 60 S CB -0.475 62.792 63.200 0.111 0.000 0.766 60 S HN 0.630 nan 8.310 nan 0.000 0.528 61 D N 0.273 120.810 120.400 0.228 0.000 2.769 61 D HA 0.122 4.769 4.640 0.012 0.000 0.219 61 D C 0.461 176.775 176.300 0.022 0.000 1.245 61 D CA -0.518 53.536 54.000 0.090 0.000 0.801 61 D CB 1.507 42.327 40.800 0.033 0.000 1.598 61 D HN 0.141 nan 8.370 nan 0.000 0.485 62 K N 2.502 122.890 120.400 -0.021 0.000 2.281 62 K HA -0.184 4.143 4.320 0.012 0.000 0.203 62 K C 1.310 177.852 176.600 -0.096 0.000 1.046 62 K CA 1.303 57.576 56.287 -0.024 0.000 0.938 62 K CB -0.156 32.334 32.500 -0.017 0.000 0.737 62 K HN 0.382 nan 8.250 nan 0.000 0.458 63 K N -0.178 120.070 120.400 -0.254 0.000 2.442 63 K HA -0.081 4.246 4.320 0.012 0.000 0.198 63 K C -0.455 175.903 176.600 -0.403 0.000 1.042 63 K CA 0.417 56.489 56.287 -0.359 0.000 0.958 63 K CB -0.205 32.007 32.500 -0.481 0.000 0.766 63 K HN 0.133 nan 8.250 nan 0.000 0.474 64 Y N 0.990 121.267 120.300 -0.038 0.000 2.487 64 Y HA 0.232 4.789 4.550 0.011 0.000 0.337 64 Y C 0.755 176.608 175.900 -0.079 0.000 1.076 64 Y CA -1.386 56.657 58.100 -0.095 0.000 1.115 64 Y CB 1.430 39.821 38.460 -0.116 0.000 1.235 64 Y HN -0.131 nan 8.280 nan 0.000 0.468 65 D N 0.597 120.993 120.400 -0.006 0.000 2.213 65 D HA -0.043 4.605 4.640 0.012 0.000 0.205 65 D C -0.485 175.823 176.300 0.014 0.000 0.961 65 D CA 1.502 55.501 54.000 -0.003 0.000 0.853 65 D CB 0.330 41.092 40.800 -0.063 0.000 0.967 65 D HN 0.584 nan 8.370 nan 0.000 0.496 66 Y N -1.373 118.827 120.300 -0.167 0.000 2.641 66 Y HA 0.423 4.983 4.550 0.016 0.000 0.333 66 Y C -1.011 174.860 175.900 -0.049 0.000 1.174 66 Y CA -1.469 56.560 58.100 -0.118 0.000 1.057 66 Y CB 1.053 39.277 38.460 -0.395 0.000 1.322 66 Y HN -0.438 nan 8.280 nan 0.000 0.457 67 K N 2.123 122.668 120.400 0.241 0.000 2.156 67 K HA 0.654 4.981 4.320 0.012 0.000 0.271 67 K C -2.007 174.820 176.600 0.378 0.000 0.995 67 K CA -0.808 55.591 56.287 0.186 0.000 0.890 67 K CB 1.371 33.976 32.500 0.176 0.000 1.073 67 K HN 0.806 nan 8.250 nan 0.000 0.454 68 L N 4.622 126.021 121.223 0.294 0.000 2.333 68 L HA 0.432 4.779 4.340 0.012 0.000 0.280 68 L C -0.867 176.175 176.870 0.286 0.000 1.004 68 L CA -0.282 54.749 54.840 0.319 0.000 0.820 68 L CB 1.428 43.642 42.059 0.260 0.000 1.247 68 L HN 0.600 nan 8.230 nan 0.000 0.416 69 R N 5.649 126.411 120.500 0.437 0.000 2.346 69 R HA 0.663 5.010 4.340 0.012 0.000 0.311 69 R C -1.114 175.466 176.300 0.466 0.000 0.983 69 R CA -0.591 55.769 56.100 0.433 0.000 0.880 69 R CB 1.526 32.191 30.300 0.610 0.000 1.100 69 R HN 0.569 nan 8.270 nan 0.000 0.453 70 I N 3.567 124.253 120.570 0.194 0.000 2.436 70 I HA 0.403 4.580 4.170 0.012 0.000 0.289 70 I C -0.856 175.263 176.117 0.003 0.000 1.010 70 I CA -0.516 60.860 61.300 0.127 0.000 1.098 70 I CB 1.222 39.200 38.000 -0.037 0.000 1.266 70 I HN 0.397 nan 8.210 nan 0.000 0.434 71 F N 2.837 122.878 119.950 0.151 0.000 2.576 71 F HA 0.495 5.030 4.527 0.013 0.000 0.313 71 F C 0.599 176.469 175.800 0.117 0.000 1.078 71 F CA -0.575 57.526 58.000 0.167 0.000 0.921 71 F CB 2.468 41.642 39.000 0.290 0.000 1.232 71 F HN 0.419 nan 8.300 nan 0.000 0.459 72 T N -1.221 113.500 114.554 0.279 0.000 2.910 72 T HA 0.390 4.747 4.350 0.012 0.000 0.279 72 T C -2.252 172.588 174.700 0.233 0.000 0.989 72 T CA -2.114 60.108 62.100 0.202 0.000 0.968 72 T CB 1.674 70.622 68.868 0.134 0.000 1.135 72 T HN 0.241 nan 8.240 nan 0.000 0.562 73 P HA 0.028 nan 4.420 nan 0.000 0.223 73 P C 1.065 178.463 177.300 0.164 0.000 1.144 73 P CA 0.923 64.121 63.100 0.162 0.000 0.783 73 P CB 0.077 31.847 31.700 0.116 0.000 0.771 74 R N -1.486 119.107 120.500 0.154 0.000 2.221 74 R HA 0.234 4.581 4.340 0.012 0.000 0.195 74 R C 0.783 177.170 176.300 0.146 0.000 0.956 74 R CA 0.593 56.771 56.100 0.129 0.000 1.064 74 R CB 0.239 30.594 30.300 0.092 0.000 1.049 74 R HN 0.188 nan 8.270 nan 0.000 0.534 75 S N -0.496 115.301 115.700 0.162 0.000 2.625 75 S HA 0.277 4.754 4.470 0.012 0.000 0.271 75 S C -1.215 173.420 174.600 0.058 0.000 1.161 75 S CA -1.091 57.183 58.200 0.122 0.000 0.820 75 S CB 2.115 65.345 63.200 0.051 0.000 1.137 75 S HN 0.081 nan 8.310 nan 0.000 0.470 76 E N 0.484 120.580 120.200 -0.173 0.000 2.313 76 E HA 0.453 4.810 4.350 0.012 0.000 0.276 76 E C -0.952 175.490 176.600 -0.264 0.000 1.031 76 E CA -0.529 55.514 56.400 -0.595 0.000 0.857 76 E CB 0.509 29.707 29.700 -0.835 0.000 1.040 76 E HN 0.540 nan 8.360 nan 0.000 0.408 77 L N 6.228 127.319 121.223 -0.219 0.000 2.343 77 L HA 0.330 4.677 4.340 0.012 0.000 0.275 77 L C -1.429 175.393 176.870 -0.081 0.000 1.056 77 L CA -1.846 52.937 54.840 -0.096 0.000 0.804 77 L CB 1.289 43.317 42.059 -0.052 0.000 1.203 77 L HN 0.584 nan 8.230 nan 0.000 0.440 78 P HA -0.039 nan 4.420 nan 0.000 0.225 78 P C -0.272 177.112 177.300 0.139 0.000 1.156 78 P CA 0.988 64.106 63.100 0.029 0.000 0.787 78 P CB 0.362 32.083 31.700 0.034 0.000 0.802 79 F N -0.589 119.329 119.950 -0.053 0.000 2.703 79 F HA 0.579 5.113 4.527 0.013 0.000 0.308 79 F C -2.035 173.745 175.800 -0.034 0.000 1.126 79 F CA -0.787 57.177 58.000 -0.060 0.000 0.959 79 F CB 1.290 40.252 39.000 -0.063 0.000 1.297 79 F HN -0.029 nan 8.300 nan 0.000 0.441 80 A N 1.977 124.092 122.820 -1.176 0.000 2.612 80 A HA 0.617 4.944 4.320 0.012 0.000 0.293 80 A C -0.027 176.893 177.584 -1.108 0.000 1.075 80 A CA -0.207 51.347 52.037 -0.805 0.000 0.680 80 A CB 0.992 19.825 19.000 -0.279 0.000 1.279 80 A HN 1.419 nan 8.150 nan 0.000 0.411 81 G N -0.137 108.457 108.800 -0.342 0.000 2.456 81 G HA2 -0.070 3.897 3.960 0.012 0.000 0.213 81 G HA3 -0.070 3.897 3.960 0.012 0.000 0.213 81 G C 1.356 176.292 174.900 0.060 0.000 1.215 81 G CA 1.359 46.468 45.100 0.015 0.000 0.805 81 G HN 1.144 nan 8.290 nan 0.000 0.537 82 H N 1.969 121.091 119.070 0.087 0.000 2.421 82 H HA 0.028 4.591 4.556 0.012 0.000 0.298 82 H C -0.464 174.771 175.328 -0.155 0.000 1.087 82 H CA 1.327 57.352 56.048 -0.037 0.000 1.330 82 H CB -1.195 28.615 29.762 0.080 0.000 1.388 82 H HN 0.274 nan 8.280 nan 0.000 0.526 83 P HA -0.044 nan 4.420 nan 0.000 0.217 83 P C 1.730 178.822 177.300 -0.346 0.000 1.151 83 P CA 1.862 64.643 63.100 -0.533 0.000 0.828 83 P CB -0.129 31.321 31.700 -0.417 0.000 0.788 84 T N -0.154 114.176 114.554 -0.374 0.000 2.652 84 T HA -0.160 4.197 4.350 0.012 0.000 0.267 84 T C 1.742 176.367 174.700 -0.125 0.000 1.039 84 T CA 1.339 63.270 62.100 -0.282 0.000 1.153 84 T CB -0.975 67.561 68.868 -0.554 0.000 0.863 84 T HN 0.049 nan 8.240 nan 0.000 0.428 85 I N 0.880 121.394 120.570 -0.094 0.000 2.179 85 I HA -0.092 4.085 4.170 0.012 0.000 0.242 85 I C 2.905 178.952 176.117 -0.117 0.000 1.088 85 I CA 1.382 62.662 61.300 -0.034 0.000 1.357 85 I CB -0.690 37.278 38.000 -0.054 0.000 1.051 85 I HN 0.316 nan 8.210 nan 0.000 0.409 86 G N -0.236 108.442 108.800 -0.203 0.000 2.422 86 G HA2 -0.199 3.768 3.960 0.012 0.000 0.218 86 G HA3 -0.199 3.768 3.960 0.012 0.000 0.218 86 G C 1.744 176.528 174.900 -0.193 0.000 1.146 86 G CA 0.935 45.909 45.100 -0.210 0.000 0.769 86 G HN 0.371 nan 8.290 nan 0.000 0.547 87 S N -0.610 114.984 115.700 -0.178 0.000 2.406 87 S HA -0.144 4.333 4.470 0.012 0.000 0.228 87 S C 2.307 176.821 174.600 -0.143 0.000 1.020 87 S CA 0.860 58.965 58.200 -0.160 0.000 0.965 87 S CB -0.474 62.648 63.200 -0.130 0.000 0.798 87 S HN 0.554 nan 8.310 nan 0.000 0.488 88 C N 2.250 121.522 119.300 -0.047 0.000 2.436 88 C HA -0.066 4.401 4.460 0.012 0.000 0.277 88 C C 2.677 177.683 174.990 0.026 0.000 1.241 88 C CA 1.501 60.548 59.018 0.048 0.000 1.721 88 C CB -0.904 26.914 27.740 0.130 0.000 2.043 88 C HN 0.518 nan 8.230 nan 0.000 0.472 89 K N 1.361 121.733 120.400 -0.047 0.000 2.032 89 K HA -0.041 4.286 4.320 0.012 0.000 0.209 89 K C 2.083 178.574 176.600 -0.181 0.000 1.048 89 K CA 2.283 58.515 56.287 -0.091 0.000 0.927 89 K CB -0.747 31.680 32.500 -0.123 0.000 0.712 89 K HN 0.520 nan 8.250 nan 0.000 0.441 90 A N -0.009 122.653 122.820 -0.263 0.000 1.877 90 A HA -0.133 4.194 4.320 0.012 0.000 0.216 90 A C 2.208 179.524 177.584 -0.447 0.000 1.186 90 A CA 1.636 53.363 52.037 -0.517 0.000 0.620 90 A CB -1.009 17.680 19.000 -0.519 0.000 0.822 90 A HN 0.480 nan 8.150 nan 0.000 0.443 91 F N 0.756 120.542 119.950 -0.274 0.000 2.065 91 F HA -0.239 4.299 4.527 0.018 0.000 0.298 91 F C 1.968 177.728 175.800 -0.067 0.000 1.112 91 F CA 2.043 59.959 58.000 -0.140 0.000 1.212 91 F CB -0.409 38.343 39.000 -0.413 0.000 0.975 91 F HN 0.168 nan 8.300 nan 0.000 0.476 92 L N 0.079 121.296 121.223 -0.011 0.000 1.990 92 L HA -0.282 4.065 4.340 0.012 0.000 0.213 92 L C 2.503 179.267 176.870 -0.177 0.000 1.072 92 L CA 2.083 56.882 54.840 -0.069 0.000 0.755 92 L CB -0.906 41.168 42.059 0.024 0.000 0.889 92 L HN 0.236 nan 8.230 nan 0.000 0.432 93 E N -0.503 119.564 120.200 -0.223 0.000 2.051 93 E HA -0.205 4.152 4.350 0.012 0.000 0.192 93 E C 2.174 178.655 176.600 -0.199 0.000 0.991 93 E CA 1.205 57.459 56.400 -0.244 0.000 0.799 93 E CB -0.172 29.321 29.700 -0.344 0.000 0.748 93 E HN 0.308 nan 8.360 nan 0.000 0.449 94 F N 0.923 120.738 119.950 -0.226 0.000 2.154 94 F HA -0.163 4.362 4.527 -0.002 0.000 0.301 94 F C 2.646 178.284 175.800 -0.270 0.000 1.087 94 F CA 1.620 59.479 58.000 -0.235 0.000 1.274 94 F CB -0.843 38.005 39.000 -0.253 0.000 1.009 94 F HN 0.049 nan 8.300 nan 0.000 0.485 95 T N -3.342 111.084 114.554 -0.214 0.000 3.186 95 T HA 0.188 4.545 4.350 0.012 0.000 0.257 95 T C 0.537 175.145 174.700 -0.154 0.000 1.029 95 T CA -0.367 61.578 62.100 -0.258 0.000 0.916 95 T CB -0.493 68.056 68.868 -0.532 0.000 1.041 95 T HN 0.244 nan 8.240 nan 0.000 0.562 96 K N 1.028 121.360 120.400 -0.113 0.000 3.096 96 K HA -0.164 4.163 4.320 0.012 0.000 0.266 96 K C -0.428 176.138 176.600 -0.057 0.000 1.043 96 K CA 0.333 56.578 56.287 -0.070 0.000 0.758 96 K CB -1.613 30.860 32.500 -0.045 0.000 1.260 96 K HN 0.460 nan 8.250 nan 0.000 0.481 97 N N 1.200 119.860 118.700 -0.068 0.000 2.469 97 N HA 0.121 4.868 4.740 0.012 0.000 0.253 97 N C 0.253 175.758 175.510 -0.009 0.000 0.970 97 N CA -0.039 52.996 53.050 -0.024 0.000 0.940 97 N CB 1.242 39.727 38.487 -0.002 0.000 1.128 97 N HN 0.236 nan 8.380 nan 0.000 0.503 98 T N -1.107 113.447 114.554 -0.001 0.000 3.129 98 T HA 0.090 4.447 4.350 0.012 0.000 0.267 98 T C 1.013 175.722 174.700 0.015 0.000 1.018 98 T CA 0.202 62.304 62.100 0.002 0.000 0.903 98 T CB -0.208 68.657 68.868 -0.005 0.000 1.067 98 T HN 0.455 nan 8.240 nan 0.000 0.549 99 T N -2.014 112.556 114.554 0.027 0.000 2.969 99 T HA 0.585 4.942 4.350 0.012 0.000 0.258 99 T C 0.994 175.721 174.700 0.046 0.000 0.962 99 T CA 0.218 62.337 62.100 0.032 0.000 0.903 99 T CB -0.127 68.757 68.868 0.028 0.000 1.177 99 T HN 0.486 nan 8.240 nan 0.000 0.511 100 A N 2.259 125.118 122.820 0.065 0.000 2.540 100 A HA 0.472 4.799 4.320 0.012 0.000 0.239 100 A C 1.481 179.107 177.584 0.070 0.000 1.061 100 A CA 0.514 52.601 52.037 0.083 0.000 0.758 100 A CB 0.056 19.134 19.000 0.129 0.000 0.991 100 A HN 0.599 nan 8.150 nan 0.000 0.502 101 T N -1.417 113.174 114.554 0.062 0.000 2.985 101 T HA 0.371 4.728 4.350 0.012 0.000 0.254 101 T C 0.457 175.192 174.700 0.059 0.000 1.021 101 T CA 0.557 62.688 62.100 0.052 0.000 0.957 101 T CB -0.391 68.499 68.868 0.036 0.000 1.047 101 T HN 1.448 nan 8.240 nan 0.000 0.511 102 S N 0.318 116.060 115.700 0.070 0.000 2.556 102 S HA 0.817 5.294 4.470 0.012 0.000 0.271 102 S C -1.402 173.249 174.600 0.086 0.000 1.135 102 S CA -0.990 57.255 58.200 0.074 0.000 0.858 102 S CB 1.942 65.177 63.200 0.058 0.000 1.114 102 S HN 0.292 nan 8.310 nan 0.000 0.468 103 L N 0.572 121.843 121.223 0.079 0.000 2.491 103 L HA 0.779 5.127 4.340 0.012 0.000 0.254 103 L C -1.431 175.435 176.870 -0.007 0.000 1.048 103 L CA -1.182 53.688 54.840 0.050 0.000 0.855 103 L CB 2.346 44.460 42.059 0.092 0.000 1.466 103 L HN 0.607 nan 8.230 nan 0.000 0.409 104 V N 1.018 120.883 119.914 -0.081 0.000 2.443 104 V HA 0.305 4.432 4.120 0.012 0.000 0.293 104 V C -0.455 175.471 176.094 -0.281 0.000 1.021 104 V CA -0.509 61.746 62.300 -0.075 0.000 0.848 104 V CB 1.532 33.381 31.823 0.043 0.000 0.998 104 V HN 0.774 nan 8.190 nan 0.000 0.424 105 Q N 3.715 123.284 119.800 -0.385 0.000 2.267 105 Q HA 0.397 4.744 4.340 0.012 0.000 0.255 105 Q C -0.287 175.475 176.000 -0.397 0.000 0.923 105 Q CA -0.338 55.083 55.803 -0.638 0.000 0.925 105 Q CB 1.479 29.935 28.738 -0.470 0.000 1.195 105 Q HN 0.816 nan 8.270 nan 0.000 0.417 106 E N 3.340 123.239 120.200 -0.502 0.000 2.174 106 E HA 0.411 4.768 4.350 0.012 0.000 0.282 106 E C -1.089 175.345 176.600 -0.277 0.000 0.992 106 E CA -0.610 55.426 56.400 -0.606 0.000 0.803 106 E CB 0.641 29.824 29.700 -0.861 0.000 1.090 106 E HN 0.817 nan 8.360 nan 0.000 0.396 107 C N 2.415 121.591 119.300 -0.207 0.000 3.316 107 C HA 0.477 4.944 4.460 0.012 0.000 0.360 107 C C 1.170 176.118 174.990 -0.069 0.000 1.560 107 C CA -0.885 58.091 59.018 -0.070 0.000 1.229 107 C CB 1.204 28.963 27.740 0.033 0.000 1.823 107 C HN 0.664 nan 8.230 nan 0.000 0.440 108 K N 0.019 120.404 120.400 -0.025 0.000 2.160 108 K HA -0.100 4.228 4.320 0.012 0.000 0.206 108 K C 1.309 177.890 176.600 -0.032 0.000 1.047 108 K CA 1.385 57.654 56.287 -0.030 0.000 0.930 108 K CB -0.544 31.945 32.500 -0.019 0.000 0.720 108 K HN 0.726 nan 8.250 nan 0.000 0.450 109 I N -0.319 120.238 120.570 -0.022 0.000 3.291 109 I HA -0.081 4.096 4.170 0.012 0.000 0.279 109 I C 1.148 177.212 176.117 -0.088 0.000 1.294 109 I CA 0.985 62.246 61.300 -0.064 0.000 1.428 109 I CB -0.200 37.726 38.000 -0.124 0.000 1.070 109 I HN 0.396 nan 8.210 nan 0.000 0.478 110 G N -0.257 108.489 108.800 -0.090 0.000 2.416 110 G HA2 0.014 3.981 3.960 0.012 0.000 0.203 110 G HA3 0.014 3.981 3.960 0.012 0.000 0.203 110 G C -0.217 174.609 174.900 -0.123 0.000 1.227 110 G CA -0.457 44.589 45.100 -0.090 0.000 1.041 110 G HN 0.569 nan 8.290 nan 0.000 0.546 111 A N -0.865 121.932 122.820 -0.039 0.000 2.450 111 A HA 0.590 4.917 4.320 0.012 0.000 0.255 111 A C 0.264 177.828 177.584 -0.034 0.000 1.096 111 A CA 0.611 52.659 52.037 0.018 0.000 0.778 111 A CB 0.684 19.788 19.000 0.174 0.000 1.031 111 A HN 1.817 nan 8.150 nan 0.000 0.494 112 V N 6.406 126.294 119.914 -0.044 0.000 2.320 112 V HA 0.246 4.373 4.120 0.012 0.000 0.268 112 V C -2.334 173.771 176.094 0.018 0.000 1.021 112 V CA -1.395 60.887 62.300 -0.031 0.000 0.813 112 V CB 1.164 32.963 31.823 -0.039 0.000 1.054 112 V HN 0.816 nan 8.190 nan 0.000 0.444 113 P HA 0.208 nan 4.420 nan 0.000 0.264 113 P C -0.557 176.832 177.300 0.147 0.000 1.183 113 P CA 0.534 63.684 63.100 0.084 0.000 0.763 113 P CB 0.926 32.682 31.700 0.093 0.000 0.807 114 I N 2.087 122.736 120.570 0.132 0.000 2.608 114 I HA 0.373 4.550 4.170 0.012 0.000 0.295 114 I C 0.590 176.791 176.117 0.140 0.000 1.049 114 I CA -0.549 60.859 61.300 0.180 0.000 1.063 114 I CB 2.406 40.509 38.000 0.172 0.000 1.248 114 I HN 0.269 nan 8.210 nan 0.000 0.424 115 T N 3.867 118.506 114.554 0.140 0.000 2.885 115 T HA 0.736 5.094 4.350 0.012 0.000 0.285 115 T C -0.653 174.091 174.700 0.074 0.000 1.019 115 T CA -0.724 61.430 62.100 0.091 0.000 1.010 115 T CB 1.648 70.552 68.868 0.059 0.000 1.022 115 T HN 0.265 nan 8.240 nan 0.000 0.466 116 I N 2.771 123.374 120.570 0.054 0.000 2.418 116 I HA 0.490 4.667 4.170 0.012 0.000 0.287 116 I C -0.579 175.547 176.117 0.015 0.000 1.008 116 I CA -0.841 60.478 61.300 0.032 0.000 1.104 116 I CB 1.198 39.226 38.000 0.047 0.000 1.264 116 I HN 0.767 nan 8.210 nan 0.000 0.438 117 N N 6.571 125.266 118.700 -0.007 0.000 2.617 117 N HA 0.188 4.935 4.740 0.012 0.000 0.263 117 N C -0.334 175.176 175.510 -0.000 0.000 1.074 117 N CA -0.025 53.022 53.050 -0.004 0.000 0.841 117 N CB 0.882 39.361 38.487 -0.012 0.000 1.221 117 N HN 0.427 nan 8.380 nan 0.000 0.529 118 E N 2.360 122.572 120.200 0.020 0.000 2.389 118 E HA -0.211 4.146 4.350 0.012 0.000 0.243 118 E C 0.830 177.477 176.600 0.077 0.000 1.154 118 E CA 1.263 57.692 56.400 0.049 0.000 0.723 118 E CB -1.694 28.045 29.700 0.065 0.000 1.261 118 E HN 1.052 nan 8.360 nan 0.000 0.390 119 G N -1.063 107.753 108.800 0.027 0.000 2.217 119 G HA2 -0.348 3.619 3.960 0.012 0.000 0.246 119 G HA3 -0.348 3.619 3.960 0.012 0.000 0.246 119 G C 0.109 174.863 174.900 -0.244 0.000 0.990 119 G CA 0.177 45.286 45.100 0.016 0.000 0.627 119 G HN 0.344 nan 8.290 nan 0.000 0.522 120 L N 2.170 123.204 121.223 -0.315 0.000 2.283 120 L HA 0.700 5.047 4.340 0.012 0.000 0.287 120 L C 0.254 177.029 176.870 -0.159 0.000 1.073 120 L CA -0.645 53.942 54.840 -0.421 0.000 0.822 120 L CB 0.461 42.353 42.059 -0.278 0.000 1.186 120 L HN 0.198 nan 8.230 nan 0.000 0.436 121 I N 4.213 124.715 120.570 -0.114 0.000 2.359 121 I HA 0.431 4.608 4.170 0.012 0.000 0.294 121 I C 0.005 176.172 176.117 0.083 0.000 0.987 121 I CA -0.302 61.005 61.300 0.012 0.000 1.225 121 I CB 1.650 39.666 38.000 0.026 0.000 1.366 121 I HN 0.634 nan 8.210 nan 0.000 0.466 122 S N 6.932 122.715 115.700 0.138 0.000 2.548 122 S HA 0.792 5.269 4.470 0.012 0.000 0.276 122 S C -0.956 173.807 174.600 0.272 0.000 1.129 122 S CA -0.548 57.736 58.200 0.139 0.000 0.931 122 S CB 1.058 64.312 63.200 0.089 0.000 1.068 122 S HN 0.460 nan 8.310 nan 0.000 0.480 123 F N 1.457 121.542 119.950 0.224 0.000 2.629 123 F HA 0.656 5.190 4.527 0.012 0.000 0.316 123 F C -0.669 175.116 175.800 -0.026 0.000 1.081 123 F CA -1.186 56.909 58.000 0.159 0.000 0.954 123 F CB 1.203 40.297 39.000 0.156 0.000 1.337 123 F HN 0.501 nan 8.300 nan 0.000 0.474 124 K N 2.104 122.406 120.400 -0.164 0.000 2.312 124 K HA 0.604 4.931 4.320 0.012 0.000 0.287 124 K C -0.274 176.287 176.600 -0.064 0.000 1.062 124 K CA -0.373 55.515 56.287 -0.665 0.000 0.934 124 K CB 1.024 33.085 32.500 -0.732 0.000 1.027 124 K HN 0.979 nan 8.250 nan 0.000 0.478 125 A N 6.397 129.175 122.820 -0.071 0.000 2.548 125 A HA 0.117 4.445 4.320 0.012 0.000 0.247 125 A C -1.397 176.210 177.584 0.039 0.000 1.067 125 A CA -1.008 51.132 52.037 0.171 0.000 0.757 125 A CB -0.001 19.096 19.000 0.161 0.000 0.996 125 A HN 0.683 nan 8.150 nan 0.000 0.504 126 P HA -0.035 nan 4.420 nan 0.000 0.223 126 P C 0.218 177.511 177.300 -0.012 0.000 1.151 126 P CA 1.108 64.144 63.100 -0.107 0.000 0.787 126 P CB 0.180 31.722 31.700 -0.264 0.000 0.788 127 M N -0.494 119.134 119.600 0.048 0.000 2.324 127 M HA 0.597 5.084 4.480 0.012 0.000 0.288 127 M C -1.912 174.428 176.300 0.066 0.000 1.097 127 M CA -0.661 54.677 55.300 0.063 0.000 0.928 127 M CB 2.593 35.235 32.600 0.071 0.000 1.648 127 M HN -0.158 nan 8.290 nan 0.000 0.460 128 A N 3.677 126.520 122.820 0.039 0.000 3.044 128 A HA 0.457 4.785 4.320 0.012 0.000 0.289 128 A C -1.804 175.778 177.584 -0.003 0.000 1.236 128 A CA -0.768 51.238 52.037 -0.052 0.000 0.871 128 A CB 0.304 19.113 19.000 -0.317 0.000 1.424 128 A HN 0.724 nan 8.150 nan 0.000 0.564 129 D N 0.162 120.618 120.400 0.093 0.000 2.277 129 D HA 0.550 5.198 4.640 0.012 0.000 0.250 129 D C -0.623 175.832 176.300 0.259 0.000 1.032 129 D CA 0.254 54.347 54.000 0.155 0.000 0.947 129 D CB 1.522 42.388 40.800 0.110 0.000 1.159 129 D HN 0.513 nan 8.370 nan 0.000 0.460 130 Y N -0.209 120.161 120.300 0.116 0.000 2.602 130 Y HA 0.454 5.011 4.550 0.012 0.000 0.342 130 Y C -1.037 174.942 175.900 0.132 0.000 1.029 130 Y CA -0.719 57.447 58.100 0.110 0.000 1.080 130 Y CB 2.041 40.535 38.460 0.056 0.000 1.284 130 Y HN 0.394 nan 8.280 nan 0.000 0.485 131 E N 2.378 122.478 120.200 -0.167 0.000 2.537 131 E HA 0.308 4.665 4.350 0.012 0.000 0.301 131 E C -1.776 174.640 176.600 -0.305 0.000 0.990 131 E CA -0.676 55.709 56.400 -0.024 0.000 0.828 131 E CB 1.223 30.995 29.700 0.120 0.000 1.243 131 E HN 0.716 nan 8.360 nan 0.000 0.414 132 S N 3.313 118.997 115.700 -0.028 0.000 2.603 132 S HA 0.553 5.030 4.470 0.012 0.000 0.268 132 S C 0.038 174.634 174.600 -0.007 0.000 1.317 132 S CA -0.589 57.610 58.200 -0.003 0.000 1.012 132 S CB 0.892 64.167 63.200 0.125 0.000 0.926 132 S HN 0.444 nan 8.310 nan 0.000 0.539 133 I N 1.272 121.852 120.570 0.016 0.000 2.846 133 I HA 0.452 4.629 4.170 0.012 0.000 0.307 133 I C 0.304 176.471 176.117 0.083 0.000 1.053 133 I CA -0.268 61.067 61.300 0.058 0.000 1.050 133 I CB 2.265 40.305 38.000 0.067 0.000 1.239 133 I HN 1.013 nan 8.210 nan 0.000 0.439 134 S N 2.624 118.376 115.700 0.086 0.000 2.576 134 S HA 0.144 4.621 4.470 0.012 0.000 0.276 134 S C 0.891 175.538 174.600 0.078 0.000 1.339 134 S CA -0.124 58.117 58.200 0.070 0.000 1.039 134 S CB 0.999 64.229 63.200 0.050 0.000 0.902 134 S HN 0.580 nan 8.310 nan 0.000 0.516 135 S N 1.829 117.568 115.700 0.066 0.000 2.447 135 S HA -0.062 4.415 4.470 0.012 0.000 0.233 135 S C 1.585 176.218 174.600 0.055 0.000 1.006 135 S CA 1.249 59.491 58.200 0.070 0.000 0.957 135 S CB -0.450 62.783 63.200 0.055 0.000 0.773 135 S HN 0.830 nan 8.310 nan 0.000 0.507 136 E N 1.547 121.767 120.200 0.033 0.000 2.028 136 E HA -0.019 4.338 4.350 0.012 0.000 0.191 136 E C 2.101 178.691 176.600 -0.016 0.000 0.988 136 E CA 1.039 57.443 56.400 0.006 0.000 0.799 136 E CB -0.280 29.417 29.700 -0.004 0.000 0.755 136 E HN 0.409 nan 8.360 nan 0.000 0.447 137 M N 0.042 119.637 119.600 -0.010 0.000 2.108 137 M HA -0.235 4.252 4.480 0.012 0.000 0.257 137 M C 2.278 178.592 176.300 0.023 0.000 1.071 137 M CA 1.509 56.776 55.300 -0.056 0.000 1.093 137 M CB -0.583 32.064 32.600 0.079 0.000 1.345 137 M HN 0.156 nan 8.290 nan 0.000 0.403 138 I N -0.069 120.597 120.570 0.160 0.000 2.179 138 I HA -0.260 3.917 4.170 0.012 0.000 0.242 138 I C 2.695 178.942 176.117 0.216 0.000 1.088 138 I CA 1.348 62.821 61.300 0.289 0.000 1.357 138 I CB -0.538 37.611 38.000 0.248 0.000 1.051 138 I HN 0.270 nan 8.210 nan 0.000 0.409 139 A N 0.241 123.109 122.820 0.080 0.000 1.930 139 A HA -0.200 4.127 4.320 0.012 0.000 0.217 139 A C 1.923 179.499 177.584 -0.013 0.000 1.175 139 A CA 1.785 53.830 52.037 0.013 0.000 0.627 139 A CB -0.492 18.506 19.000 -0.004 0.000 0.815 139 A HN 0.317 nan 8.150 nan 0.000 0.443 140 D N -1.048 119.325 120.400 -0.045 0.000 2.097 140 D HA -0.145 4.502 4.640 0.012 0.000 0.195 140 D C 1.641 177.919 176.300 -0.036 0.000 0.989 140 D CA 1.343 55.287 54.000 -0.094 0.000 0.827 140 D CB -0.460 40.216 40.800 -0.207 0.000 0.966 140 D HN 0.521 nan 8.370 nan 0.000 0.456 141 Y N 1.613 121.976 120.300 0.105 0.000 2.207 141 Y HA -0.110 4.447 4.550 0.012 0.000 0.287 141 Y C 2.306 178.292 175.900 0.143 0.000 1.156 141 Y CA 0.752 58.955 58.100 0.172 0.000 1.182 141 Y CB -0.495 38.136 38.460 0.286 0.000 0.979 141 Y HN 0.126 nan 8.280 nan 0.000 0.521 142 E N -0.110 120.168 120.200 0.129 0.000 2.110 142 E HA -0.207 4.150 4.350 0.012 0.000 0.193 142 E C 2.119 178.643 176.600 -0.126 0.000 0.988 142 E CA 1.064 57.297 56.400 -0.278 0.000 0.804 142 E CB -0.126 29.297 29.700 -0.463 0.000 0.745 142 E HN 0.444 nan 8.360 nan 0.000 0.458 143 K N 0.427 120.796 120.400 -0.051 0.000 2.026 143 K HA -0.109 4.218 4.320 0.012 0.000 0.208 143 K C 2.229 178.811 176.600 -0.030 0.000 1.048 143 K CA 1.067 57.326 56.287 -0.047 0.000 0.929 143 K CB -0.132 32.347 32.500 -0.036 0.000 0.713 143 K HN 0.041 nan 8.250 nan 0.000 0.439 144 A N 1.347 124.180 122.820 0.021 0.000 1.933 144 A HA -0.137 4.190 4.320 0.012 0.000 0.218 144 A C 1.973 179.516 177.584 -0.069 0.000 1.175 144 A CA 1.207 53.247 52.037 0.006 0.000 0.628 144 A CB -0.332 18.728 19.000 0.100 0.000 0.814 144 A HN 0.128 nan 8.150 nan 0.000 0.444 145 I N -1.530 119.032 120.570 -0.014 0.000 2.406 145 I HA 0.044 4.221 4.170 0.012 0.000 0.249 145 I C 1.935 177.999 176.117 -0.088 0.000 1.122 145 I CA 1.585 62.852 61.300 -0.055 0.000 1.431 145 I CB -1.553 36.536 38.000 0.148 0.000 1.087 145 I HN 0.545 nan 8.210 nan 0.000 0.424 146 G N 1.405 110.156 108.800 -0.082 0.000 2.131 146 G HA2 -0.206 3.761 3.960 0.012 0.000 0.223 146 G HA3 -0.206 3.761 3.960 0.012 0.000 0.223 146 G C 0.012 174.863 174.900 -0.083 0.000 0.990 146 G CA -0.089 44.960 45.100 -0.085 0.000 0.671 146 G HN 0.291 nan 8.290 nan 0.000 0.521 147 L N -0.551 120.599 121.223 -0.121 0.000 2.434 147 L HA 0.559 4.906 4.340 0.012 0.000 0.260 147 L C -0.139 176.524 176.870 -0.346 0.000 0.983 147 L CA -1.325 53.437 54.840 -0.130 0.000 0.820 147 L CB 1.871 43.926 42.059 -0.007 0.000 1.361 147 L HN -0.171 nan 8.230 nan 0.000 0.410 148 K N 1.505 121.753 120.400 -0.253 0.000 2.249 148 K HA 0.409 4.736 4.320 0.012 0.000 0.280 148 K C -0.816 175.676 176.600 -0.180 0.000 1.033 148 K CA -0.270 55.828 56.287 -0.315 0.000 0.946 148 K CB 0.796 33.222 32.500 -0.124 0.000 1.005 148 K HN 0.168 nan 8.250 nan 0.000 0.469 149 F N 2.357 122.343 119.950 0.060 0.000 2.389 149 F HA 0.162 4.696 4.527 0.012 0.000 0.337 149 F C 1.869 177.719 175.800 0.083 0.000 1.112 149 F CA -1.068 56.976 58.000 0.073 0.000 1.192 149 F CB 0.017 39.062 39.000 0.075 0.000 1.185 149 F HN 0.428 nan 8.300 nan 0.000 0.552 150 I N -1.475 119.276 120.570 0.302 0.000 3.684 150 I HA 0.227 4.404 4.170 0.012 0.000 0.304 150 I C -0.009 176.225 176.117 0.196 0.000 1.278 150 I CA 0.533 61.958 61.300 0.209 0.000 1.272 150 I CB -0.233 37.883 38.000 0.192 0.000 1.029 150 I HN 0.227 nan 8.210 nan 0.000 0.458 151 K N 1.084 121.628 120.400 0.239 0.000 2.579 151 K HA 0.464 4.792 4.320 0.012 0.000 0.284 151 K C -2.942 173.806 176.600 0.247 0.000 0.990 151 K CA -1.611 54.796 56.287 0.199 0.000 0.880 151 K CB 1.609 34.228 32.500 0.199 0.000 1.488 151 K HN -0.315 nan 8.250 nan 0.000 0.425 152 P HA 0.169 nan 4.420 nan 0.000 0.265 152 P C -2.400 175.056 177.300 0.261 0.000 1.222 152 P CA -0.856 62.377 63.100 0.222 0.000 0.767 152 P CB -0.202 31.601 31.700 0.171 0.000 0.801 153 P HA 0.195 nan 4.420 nan 0.000 0.270 153 P C -0.616 176.696 177.300 0.020 0.000 1.221 153 P CA 0.357 63.412 63.100 -0.076 0.000 0.788 153 P CB 0.495 32.083 31.700 -0.186 0.000 0.904 154 A N 0.838 123.582 122.820 -0.127 0.000 2.609 154 A HA 0.604 4.932 4.320 0.012 0.000 0.291 154 A C -1.668 175.693 177.584 -0.372 0.000 1.096 154 A CA -0.592 51.286 52.037 -0.265 0.000 0.684 154 A CB 0.861 19.520 19.000 -0.569 0.000 1.282 154 A HN 0.467 nan 8.150 nan 0.000 0.412 155 L N 0.817 121.787 121.223 -0.421 0.000 2.265 155 L HA 0.688 5.036 4.340 0.012 0.000 0.288 155 L C -1.361 175.250 176.870 -0.432 0.000 1.058 155 L CA -0.152 54.417 54.840 -0.452 0.000 0.809 155 L CB 0.235 42.034 42.059 -0.432 0.000 1.179 155 L HN 0.493 nan 8.230 nan 0.000 0.429 156 L N 5.726 126.739 121.223 -0.350 0.000 2.313 156 L HA 0.418 4.765 4.340 0.012 0.000 0.283 156 L C -0.703 176.037 176.870 -0.217 0.000 1.013 156 L CA -0.252 54.482 54.840 -0.177 0.000 0.816 156 L CB 1.385 43.420 42.059 -0.041 0.000 1.236 156 L HN 0.556 nan 8.230 nan 0.000 0.419 157 H N 1.265 120.339 119.070 0.006 0.000 2.640 157 H HA 0.408 4.971 4.556 0.012 0.000 0.297 157 H C 0.216 175.570 175.328 0.044 0.000 1.073 157 H CA -0.127 55.930 56.048 0.015 0.000 1.305 157 H CB 1.204 30.972 29.762 0.009 0.000 1.404 157 H HN 0.478 nan 8.280 nan 0.000 0.459 158 T N 2.363 117.012 114.554 0.159 0.000 3.541 158 T HA 0.354 4.712 4.350 0.012 0.000 0.309 158 T C 1.162 175.972 174.700 0.183 0.000 0.973 158 T CA 0.458 62.659 62.100 0.168 0.000 0.993 158 T CB -0.508 68.472 68.868 0.188 0.000 1.206 158 T HN 0.973 nan 8.240 nan 0.000 0.489 159 G N 2.484 111.369 108.800 0.143 0.000 4.686 159 G HA2 -0.158 3.809 3.960 0.012 0.000 0.235 159 G HA3 -0.158 3.809 3.960 0.012 0.000 0.235 159 G C -2.307 172.614 174.900 0.035 0.000 1.589 159 G CA -0.325 44.844 45.100 0.116 0.000 1.172 159 G HN 0.550 nan 8.290 nan 0.000 0.660 160 P HA 0.487 nan 4.420 nan 0.000 0.274 160 P C -0.759 176.346 177.300 -0.324 0.000 1.246 160 P CA -0.243 62.687 63.100 -0.284 0.000 0.795 160 P CB 0.528 31.857 31.700 -0.619 0.000 1.006 161 E N 1.034 120.998 120.200 -0.392 0.000 2.014 161 E HA 0.139 4.496 4.350 0.012 0.000 0.275 161 E C -0.956 175.404 176.600 -0.401 0.000 0.997 161 E CA 0.113 56.315 56.400 -0.330 0.000 0.804 161 E CB 0.186 29.781 29.700 -0.175 0.000 1.090 161 E HN 0.458 nan 8.360 nan 0.000 0.401 162 W N 3.021 124.169 121.300 -0.253 0.000 2.478 162 W HA 0.345 5.011 4.660 0.011 0.000 0.318 162 W C 0.200 176.481 176.519 -0.397 0.000 1.062 162 W CA -0.874 56.313 57.345 -0.263 0.000 1.210 162 W CB 1.097 30.432 29.460 -0.208 0.000 1.325 162 W HN 0.248 nan 8.180 nan 0.000 0.496 163 I N 4.168 124.646 120.570 -0.154 0.000 2.395 163 I HA 0.175 4.352 4.170 0.012 0.000 0.289 163 I C 0.079 175.999 176.117 -0.328 0.000 1.023 163 I CA -0.807 60.283 61.300 -0.349 0.000 1.350 163 I CB 0.602 38.293 38.000 -0.515 0.000 1.409 163 I HN 0.031 nan 8.210 nan 0.000 0.507 164 V N 5.736 125.384 119.914 -0.443 0.000 2.435 164 V HA 0.793 4.920 4.120 0.012 0.000 0.290 164 V C 0.244 175.847 176.094 -0.817 0.000 1.030 164 V CA -0.598 61.333 62.300 -0.615 0.000 0.881 164 V CB 1.543 32.942 31.823 -0.706 0.000 0.983 164 V HN 0.911 nan 8.190 nan 0.000 0.445 165 A N 5.382 127.751 122.820 -0.751 0.000 2.455 165 A HA 0.870 5.197 4.320 0.012 0.000 0.300 165 A C -1.229 176.046 177.584 -0.515 0.000 1.040 165 A CA -0.539 50.980 52.037 -0.863 0.000 0.697 165 A CB 1.318 19.411 19.000 -1.513 0.000 1.265 165 A HN 0.745 nan 8.150 nan 0.000 0.407 166 L N 2.465 123.531 121.223 -0.263 0.000 2.325 166 L HA 0.754 5.101 4.340 0.012 0.000 0.278 166 L C 0.157 177.143 176.870 0.193 0.000 1.023 166 L CA -0.933 53.934 54.840 0.046 0.000 0.811 166 L CB 1.762 43.959 42.059 0.230 0.000 1.249 166 L HN 0.713 nan 8.230 nan 0.000 0.431 167 V N -0.685 119.357 119.914 0.213 0.000 3.181 167 V HA 0.483 4.610 4.120 0.012 0.000 0.314 167 V C 0.671 176.871 176.094 0.178 0.000 1.173 167 V CA -0.612 61.827 62.300 0.231 0.000 1.052 167 V CB 1.806 33.762 31.823 0.222 0.000 1.123 167 V HN 0.710 nan 8.190 nan 0.000 0.454 168 E N 1.085 121.369 120.200 0.140 0.000 2.077 168 E HA -0.023 4.334 4.350 0.012 0.000 0.193 168 E C 0.232 176.878 176.600 0.077 0.000 0.989 168 E CA 2.092 58.556 56.400 0.106 0.000 0.800 168 E CB -0.049 29.698 29.700 0.079 0.000 0.746 168 E HN 1.075 nan 8.360 nan 0.000 0.452 169 D N -3.953 116.489 120.400 0.070 0.000 2.692 169 D HA 0.394 5.041 4.640 0.012 0.000 0.303 169 D C 0.340 176.668 176.300 0.048 0.000 1.278 169 D CA -0.089 53.929 54.000 0.030 0.000 0.852 169 D CB 0.182 40.986 40.800 0.007 0.000 1.375 169 D HN -0.061 nan 8.370 nan 0.000 0.453 170 A N -0.262 122.563 122.820 0.010 0.000 1.908 170 A HA -0.228 4.099 4.320 0.012 0.000 0.218 170 A C 1.859 179.499 177.584 0.094 0.000 1.181 170 A CA 2.205 54.266 52.037 0.039 0.000 0.627 170 A CB -0.987 18.001 19.000 -0.020 0.000 0.818 170 A HN 0.719 nan 8.150 nan 0.000 0.445 171 E N -0.913 119.327 120.200 0.067 0.000 2.106 171 E HA -0.143 4.214 4.350 0.012 0.000 0.192 171 E C 1.895 178.591 176.600 0.161 0.000 0.984 171 E CA 1.523 57.986 56.400 0.106 0.000 0.806 171 E CB -0.109 29.622 29.700 0.052 0.000 0.750 171 E HN 0.564 nan 8.360 nan 0.000 0.458 172 T N 0.307 114.934 114.554 0.121 0.000 2.777 172 T HA -0.182 4.175 4.350 0.012 0.000 0.266 172 T C 1.972 176.756 174.700 0.141 0.000 1.040 172 T CA 1.108 63.278 62.100 0.116 0.000 1.141 172 T CB -0.584 68.343 68.868 0.098 0.000 0.868 172 T HN 0.365 nan 8.240 nan 0.000 0.444 173 C N 0.949 120.343 119.300 0.156 0.000 2.413 173 C HA -0.100 4.367 4.460 0.012 0.000 0.277 173 C C 2.321 177.423 174.990 0.187 0.000 1.228 173 C CA 0.513 59.631 59.018 0.166 0.000 1.731 173 C CB -1.625 26.205 27.740 0.151 0.000 2.042 173 C HN 0.555 nan 8.230 nan 0.000 0.468 174 F N 2.332 122.322 119.950 0.066 0.000 2.120 174 F HA -0.126 4.408 4.527 0.011 0.000 0.300 174 F C 2.055 177.903 175.800 0.081 0.000 1.095 174 F CA 2.302 60.340 58.000 0.064 0.000 1.249 174 F CB -0.417 38.608 39.000 0.041 0.000 0.995 174 F HN 0.331 nan 8.300 nan 0.000 0.480 175 N N 0.408 119.202 118.700 0.157 0.000 2.336 175 N HA 0.165 4.912 4.740 0.012 0.000 0.189 175 N C 0.330 175.858 175.510 0.030 0.000 1.113 175 N CA 0.667 53.762 53.050 0.076 0.000 0.858 175 N CB -0.378 38.188 38.487 0.131 0.000 0.970 175 N HN 0.201 nan 8.380 nan 0.000 0.471 176 A N 1.059 123.906 122.820 0.046 0.000 2.531 176 A HA 0.132 4.459 4.320 0.012 0.000 0.236 176 A C 0.220 177.777 177.584 -0.045 0.000 1.062 176 A CA 0.283 52.332 52.037 0.019 0.000 0.760 176 A CB 0.093 19.138 19.000 0.075 0.000 0.995 176 A HN 0.165 nan 8.150 nan 0.000 0.501 177 N N 2.285 120.914 118.700 -0.119 0.000 2.727 177 N HA 0.334 5.081 4.740 0.012 0.000 0.252 177 N C -2.985 172.316 175.510 -0.349 0.000 1.283 177 N CA -0.723 52.214 53.050 -0.188 0.000 0.782 177 N CB 1.197 39.627 38.487 -0.096 0.000 1.199 177 N HN 0.366 nan 8.380 nan 0.000 0.520 178 P HA 0.080 nan 4.420 nan 0.000 0.272 178 P C 0.050 176.891 177.300 -0.765 0.000 1.230 178 P CA -0.262 62.395 63.100 -0.738 0.000 0.788 178 P CB 0.817 31.808 31.700 -1.183 0.000 0.949 179 N N 1.652 120.078 118.700 -0.458 0.000 2.415 179 N HA 0.051 4.799 4.740 0.012 0.000 0.250 179 N C 0.471 175.805 175.510 -0.293 0.000 1.127 179 N CA 0.069 52.941 53.050 -0.296 0.000 0.945 179 N CB -0.152 38.253 38.487 -0.136 0.000 1.196 179 N HN 0.195 nan 8.380 nan 0.000 0.499 180 F N 2.323 122.201 119.950 -0.120 0.000 2.171 180 F HA -0.087 4.447 4.527 0.012 0.000 0.300 180 F C 2.337 178.015 175.800 -0.204 0.000 1.090 180 F CA 1.220 59.088 58.000 -0.219 0.000 1.293 180 F CB -0.468 38.355 39.000 -0.295 0.000 1.013 180 F HN 0.608 nan 8.300 nan 0.000 0.486 181 A N -0.382 122.477 122.820 0.066 0.000 1.929 181 A HA -0.144 4.183 4.320 0.012 0.000 0.216 181 A C 2.247 179.862 177.584 0.052 0.000 1.176 181 A CA 1.289 53.353 52.037 0.043 0.000 0.628 181 A CB -0.700 18.338 19.000 0.063 0.000 0.816 181 A HN 0.331 nan 8.150 nan 0.000 0.444 182 M N -1.320 118.300 119.600 0.032 0.000 2.159 182 M HA -0.124 4.363 4.480 0.012 0.000 0.263 182 M C 2.140 178.504 176.300 0.107 0.000 1.063 182 M CA 1.310 56.647 55.300 0.062 0.000 1.110 182 M CB -0.327 32.282 32.600 0.015 0.000 1.374 182 M HN 0.449 nan 8.290 nan 0.000 0.411 183 L N 0.348 121.610 121.223 0.064 0.000 2.056 183 L HA -0.037 4.310 4.340 0.012 0.000 0.207 183 L C 2.570 179.505 176.870 0.109 0.000 1.078 183 L CA 1.890 56.798 54.840 0.114 0.000 0.749 183 L CB -0.817 41.276 42.059 0.057 0.000 0.901 183 L HN 0.190 nan 8.230 nan 0.000 0.433 184 A N -1.406 121.447 122.820 0.055 0.000 1.877 184 A HA -0.299 4.028 4.320 0.012 0.000 0.216 184 A C 2.384 180.001 177.584 0.054 0.000 1.186 184 A CA 1.823 53.880 52.037 0.032 0.000 0.620 184 A CB -1.123 17.870 19.000 -0.013 0.000 0.822 184 A HN 0.698 nan 8.150 nan 0.000 0.443 185 H N -0.159 118.912 119.070 0.002 0.000 2.265 185 H HA -0.188 4.375 4.556 0.012 0.000 0.295 185 H C 2.116 177.434 175.328 -0.016 0.000 1.084 185 H CA 2.325 58.367 56.048 -0.009 0.000 1.261 185 H CB -0.186 29.567 29.762 -0.016 0.000 1.360 185 H HN 0.639 nan 8.280 nan 0.000 0.487 186 Q N -0.271 119.426 119.800 -0.171 0.000 2.084 186 Q HA -0.110 4.237 4.340 0.012 0.000 0.202 186 Q C 2.551 178.478 176.000 -0.122 0.000 0.978 186 Q CA 2.182 57.849 55.803 -0.225 0.000 0.844 186 Q CB -0.127 28.534 28.738 -0.128 0.000 0.898 186 Q HN 0.661 nan 8.270 nan 0.000 0.426 187 T N -0.586 114.003 114.554 0.058 0.000 2.821 187 T HA -0.149 4.208 4.350 0.012 0.000 0.267 187 T C 1.803 176.457 174.700 -0.076 0.000 1.046 187 T CA 1.332 63.474 62.100 0.071 0.000 1.139 187 T CB -0.115 68.834 68.868 0.135 0.000 0.871 187 T HN 0.043 nan 8.240 nan 0.000 0.454 188 K N 1.250 121.598 120.400 -0.088 0.000 2.026 188 K HA -0.136 4.191 4.320 0.012 0.000 0.208 188 K C 2.587 179.093 176.600 -0.156 0.000 1.048 188 K CA 1.694 57.921 56.287 -0.100 0.000 0.929 188 K CB -0.555 31.901 32.500 -0.072 0.000 0.713 188 K HN 0.378 nan 8.250 nan 0.000 0.439 189 Q N 0.621 120.275 119.800 -0.244 0.000 2.084 189 Q HA -0.086 4.262 4.340 0.012 0.000 0.202 189 Q C 0.901 176.764 176.000 -0.229 0.000 0.978 189 Q CA 1.888 57.539 55.803 -0.253 0.000 0.844 189 Q CB -0.150 28.362 28.738 -0.377 0.000 0.898 189 Q HN 0.364 nan 8.270 nan 0.000 0.426 190 N N 0.864 119.385 118.700 -0.298 0.000 2.336 190 N HA -0.001 4.746 4.740 0.012 0.000 0.189 190 N C -0.739 174.454 175.510 -0.528 0.000 1.113 190 N CA 0.445 53.230 53.050 -0.442 0.000 0.858 190 N CB 0.211 38.318 38.487 -0.633 0.000 0.970 190 N HN 0.273 nan 8.380 nan 0.000 0.471 191 D N 1.202 121.428 120.400 -0.290 0.000 2.802 191 D HA -0.207 4.440 4.640 0.012 0.000 0.229 191 D C -0.718 175.550 176.300 -0.054 0.000 1.203 191 D CA 1.156 55.066 54.000 -0.149 0.000 0.712 191 D CB -0.911 39.852 40.800 -0.061 0.000 0.973 191 D HN 0.550 nan 8.370 nan 0.000 0.407 192 H N -1.787 117.261 119.070 -0.037 0.000 2.797 192 H HA 0.339 4.902 4.556 0.012 0.000 0.372 192 H C 0.903 176.151 175.328 -0.135 0.000 1.168 192 H CA -1.180 54.818 56.048 -0.084 0.000 1.163 192 H CB 2.293 32.037 29.762 -0.031 0.000 1.778 192 H HN -0.058 nan 8.280 nan 0.000 0.551 193 V N 1.257 121.084 119.914 -0.145 0.000 2.591 193 V HA 0.235 4.362 4.120 0.012 0.000 0.249 193 V C 0.779 176.752 176.094 -0.202 0.000 1.053 193 V CA 2.074 64.194 62.300 -0.300 0.000 1.068 193 V CB -0.146 31.273 31.823 -0.672 0.000 0.689 193 V HN 1.018 nan 8.190 nan 0.000 0.462 194 G N -1.100 107.649 108.800 -0.085 0.000 2.344 194 G HA2 0.257 4.224 3.960 0.012 0.000 0.282 194 G HA3 0.257 4.224 3.960 0.012 0.000 0.282 194 G C -1.618 173.461 174.900 0.299 0.000 1.281 194 G CA -0.475 44.735 45.100 0.184 0.000 0.877 194 G HN 0.042 nan 8.290 nan 0.000 0.494 195 I N 0.859 121.627 120.570 0.331 0.000 2.509 195 I HA 0.409 4.586 4.170 0.012 0.000 0.293 195 I C -0.575 175.529 176.117 -0.021 0.000 1.020 195 I CA -0.876 60.482 61.300 0.096 0.000 1.088 195 I CB 1.840 39.835 38.000 -0.008 0.000 1.267 195 I HN 0.219 nan 8.210 nan 0.000 0.430 196 I N 6.495 126.910 120.570 -0.259 0.000 2.304 196 I HA 0.293 4.470 4.170 0.012 0.000 0.291 196 I C -0.260 175.647 176.117 -0.349 0.000 1.018 196 I CA -0.526 60.490 61.300 -0.473 0.000 1.260 196 I CB 1.276 38.909 38.000 -0.611 0.000 1.390 196 I HN 0.297 nan 8.210 nan 0.000 0.475 197 L N 6.666 127.721 121.223 -0.280 0.000 2.317 197 L HA 0.850 5.197 4.340 0.012 0.000 0.281 197 L C -0.290 176.505 176.870 -0.125 0.000 1.024 197 L CA -0.057 54.697 54.840 -0.143 0.000 0.810 197 L CB 1.583 43.689 42.059 0.078 0.000 1.240 197 L HN 0.728 nan 8.230 nan 0.000 0.427 198 A N 2.691 125.476 122.820 -0.058 0.000 2.572 198 A HA 0.927 5.254 4.320 0.012 0.000 0.295 198 A C -0.789 176.899 177.584 0.174 0.000 1.072 198 A CA -0.001 52.064 52.037 0.047 0.000 0.691 198 A CB 1.663 20.656 19.000 -0.012 0.000 1.291 198 A HN 0.949 nan 8.150 nan 0.000 0.404 199 G N 0.807 109.753 108.800 0.242 0.000 2.706 199 G HA2 0.730 4.697 3.960 0.012 0.000 0.297 199 G HA3 0.730 4.697 3.960 0.012 0.000 0.297 199 G C -3.387 171.533 174.900 0.033 0.000 1.403 199 G CA -1.412 43.810 45.100 0.203 0.000 0.954 199 G HN 0.486 nan 8.290 nan 0.000 0.500 200 P HA 0.205 nan 4.420 nan 0.000 0.276 200 P C -0.604 176.497 177.300 -0.332 0.000 1.230 200 P CA -0.138 62.536 63.100 -0.710 0.000 0.776 200 P CB 1.152 32.489 31.700 -0.605 0.000 0.888 201 K N 3.336 123.546 120.400 -0.318 0.000 2.220 201 K HA 0.095 4.422 4.320 0.012 0.000 0.283 201 K C 1.188 177.691 176.600 -0.161 0.000 1.098 201 K CA -0.110 56.072 56.287 -0.174 0.000 0.928 201 K CB 0.368 32.788 32.500 -0.132 0.000 1.214 201 K HN 0.342 nan 8.250 nan 0.000 0.442 202 K N 1.535 121.861 120.400 -0.123 0.000 2.155 202 K HA -0.153 4.174 4.320 0.012 0.000 0.203 202 K C 0.848 177.405 176.600 -0.072 0.000 1.052 202 K CA 1.249 57.477 56.287 -0.098 0.000 0.948 202 K CB 0.228 32.689 32.500 -0.065 0.000 0.728 202 K HN 0.574 nan 8.250 nan 0.000 0.448 203 E N 0.322 120.484 120.200 -0.063 0.000 2.499 203 E HA 0.292 4.650 4.350 0.012 0.000 0.207 203 E C -0.639 175.930 176.600 -0.051 0.000 1.034 203 E CA -0.506 55.865 56.400 -0.049 0.000 1.098 203 E CB 0.821 30.498 29.700 -0.038 0.000 1.148 203 E HN 0.050 nan 8.360 nan 0.000 0.447 204 A N 0.818 123.601 122.820 -0.062 0.000 2.331 204 A HA 0.624 4.951 4.320 0.012 0.000 0.283 204 A C 1.383 178.938 177.584 -0.047 0.000 1.142 204 A CA 0.051 52.053 52.037 -0.058 0.000 0.812 204 A CB 0.883 19.841 19.000 -0.070 0.000 1.074 204 A HN 0.392 nan 8.150 nan 0.000 0.497 205 A N 2.891 125.688 122.820 -0.039 0.000 1.873 205 A HA -0.067 4.260 4.320 0.012 0.000 0.218 205 A C 0.969 178.534 177.584 -0.032 0.000 1.193 205 A CA 1.207 53.225 52.037 -0.032 0.000 0.629 205 A CB -0.767 18.216 19.000 -0.028 0.000 0.826 205 A HN 0.781 nan 8.150 nan 0.000 0.447 206 I N 0.594 121.143 120.570 -0.034 0.000 2.452 206 I HA 0.117 4.294 4.170 0.012 0.000 0.287 206 I C 0.190 176.283 176.117 -0.041 0.000 1.079 206 I CA -0.484 60.796 61.300 -0.033 0.000 1.387 206 I CB 0.827 38.811 38.000 -0.027 0.000 1.404 206 I HN 0.079 nan 8.210 nan 0.000 0.522 207 K N 4.791 125.167 120.400 -0.039 0.000 2.230 207 K HA 0.128 4.455 4.320 0.012 0.000 0.253 207 K C 0.643 177.220 176.600 -0.037 0.000 1.008 207 K CA 0.091 56.352 56.287 -0.044 0.000 0.910 207 K CB 0.157 32.636 32.500 -0.035 0.000 0.994 207 K HN 0.522 nan 8.250 nan 0.000 0.495 208 N N -0.099 118.582 118.700 -0.032 0.000 2.696 208 N HA -0.193 4.554 4.740 0.012 0.000 0.249 208 N C -1.218 174.362 175.510 0.116 0.000 1.090 208 N CA 0.856 53.941 53.050 0.058 0.000 0.716 208 N CB -1.407 37.099 38.487 0.032 0.000 1.020 208 N HN 0.357 nan 8.380 nan 0.000 0.548 209 S N 0.220 115.910 115.700 -0.016 0.000 2.523 209 S HA 0.477 4.954 4.470 0.012 0.000 0.275 209 S C -0.083 174.448 174.600 -0.115 0.000 1.281 209 S CA -0.244 57.955 58.200 -0.002 0.000 1.050 209 S CB 0.780 63.950 63.200 -0.050 0.000 0.937 209 S HN 0.208 nan 8.310 nan 0.000 0.492 210 Y N 0.599 120.877 120.300 -0.037 0.000 2.512 210 Y HA 0.412 4.969 4.550 0.012 0.000 0.348 210 Y C 0.091 175.972 175.900 -0.031 0.000 0.990 210 Y CA -1.068 57.015 58.100 -0.028 0.000 1.033 210 Y CB 1.426 39.870 38.460 -0.027 0.000 1.259 210 Y HN 0.486 nan 8.280 nan 0.000 0.461 211 E N 3.613 123.886 120.200 0.121 0.000 2.229 211 E HA 0.363 4.720 4.350 0.012 0.000 0.283 211 E C -1.039 175.615 176.600 0.090 0.000 1.030 211 E CA -0.300 56.158 56.400 0.096 0.000 0.836 211 E CB 0.813 30.576 29.700 0.105 0.000 1.068 211 E HN 0.617 nan 8.360 nan 0.000 0.401 212 M N 4.276 123.885 119.600 0.015 0.000 2.662 212 M HA 0.584 5.071 4.480 0.012 0.000 0.310 212 M C -1.243 174.969 176.300 -0.147 0.000 1.204 212 M CA -0.638 54.611 55.300 -0.085 0.000 0.891 212 M CB 1.530 34.033 32.600 -0.162 0.000 1.732 212 M HN 0.454 nan 8.290 nan 0.000 0.467 213 R N 1.727 122.060 120.500 -0.277 0.000 2.725 213 R HA 0.808 5.155 4.340 0.012 0.000 0.277 213 R C -1.687 174.176 176.300 -0.728 0.000 0.987 213 R CA -0.879 54.939 56.100 -0.469 0.000 0.901 213 R CB 2.440 32.461 30.300 -0.465 0.000 1.207 213 R HN 0.782 nan 8.270 nan 0.000 0.463 214 A N 2.821 125.171 122.820 -0.784 0.000 2.335 214 A HA 0.721 5.048 4.320 0.012 0.000 0.304 214 A C -1.364 175.923 177.584 -0.495 0.000 1.118 214 A CA -0.532 51.083 52.037 -0.704 0.000 0.757 214 A CB 0.501 19.134 19.000 -0.611 0.000 1.188 214 A HN 0.510 nan 8.150 nan 0.000 0.460 215 F N 1.552 121.589 119.950 0.145 0.000 2.477 215 F HA 0.638 5.172 4.527 0.012 0.000 0.335 215 F C 0.627 176.622 175.800 0.325 0.000 1.130 215 F CA -0.640 57.517 58.000 0.262 0.000 0.948 215 F CB 2.426 41.574 39.000 0.248 0.000 1.154 215 F HN 0.630 nan 8.300 nan 0.000 0.439 216 A N 4.568 127.649 122.820 0.435 0.000 3.129 216 A HA 0.421 4.748 4.320 0.012 0.000 0.282 216 A C -1.970 175.705 177.584 0.152 0.000 0.948 216 A CA -1.004 51.191 52.037 0.263 0.000 1.027 216 A CB -0.156 18.977 19.000 0.221 0.000 1.123 216 A HN 0.410 nan 8.150 nan 0.000 0.485 217 P HA -0.138 nan 4.420 nan 0.000 0.220 217 P C 1.605 178.868 177.300 -0.062 0.000 1.148 217 P CA 1.072 64.064 63.100 -0.179 0.000 0.803 217 P CB 0.182 31.588 31.700 -0.490 0.000 0.782 218 V N 1.196 121.108 119.914 -0.004 0.000 2.469 218 V HA -0.172 3.955 4.120 0.012 0.000 0.251 218 V C 2.104 178.215 176.094 0.029 0.000 1.064 218 V CA 1.701 64.008 62.300 0.011 0.000 1.066 218 V CB -0.935 30.891 31.823 0.004 0.000 0.667 218 V HN 0.105 nan 8.190 nan 0.000 0.461 219 I N -2.776 117.817 120.570 0.039 0.000 3.891 219 I HA 0.359 4.536 4.170 0.012 0.000 0.331 219 I C 0.487 176.662 176.117 0.097 0.000 1.406 219 I CA -0.072 61.259 61.300 0.051 0.000 1.139 219 I CB -0.359 37.656 38.000 0.025 0.000 1.056 219 I HN 0.231 nan 8.210 nan 0.000 0.399 220 N N 1.123 119.913 118.700 0.149 0.000 2.740 220 N HA -0.127 4.620 4.740 0.012 0.000 0.248 220 N C -0.672 174.971 175.510 0.222 0.000 1.062 220 N CA 0.796 53.995 53.050 0.248 0.000 0.704 220 N CB -1.424 37.160 38.487 0.161 0.000 0.968 220 N HN 0.382 nan 8.380 nan 0.000 0.547 221 V N 1.514 121.569 119.914 0.236 0.000 2.320 221 V HA 0.191 4.318 4.120 0.012 0.000 0.268 221 V C 0.806 177.066 176.094 0.277 0.000 1.021 221 V CA -0.664 61.761 62.300 0.207 0.000 0.813 221 V CB 0.687 32.608 31.823 0.162 0.000 1.054 221 V HN 0.108 nan 8.190 nan 0.000 0.444 222 Y N 1.875 122.139 120.300 -0.061 0.000 2.163 222 Y HA 0.000 4.558 4.550 0.012 0.000 0.288 222 Y C 1.427 177.398 175.900 0.117 0.000 1.136 222 Y CA 1.236 59.213 58.100 -0.206 0.000 1.147 222 Y CB 0.352 38.319 38.460 -0.822 0.000 0.987 222 Y HN 0.575 nan 8.280 nan 0.000 0.509 223 E N 0.453 120.802 120.200 0.248 0.000 2.246 223 E HA 0.153 4.510 4.350 0.012 0.000 0.266 223 E C -1.698 174.973 176.600 0.119 0.000 0.880 223 E CA -0.653 55.915 56.400 0.281 0.000 0.762 223 E CB 1.093 31.005 29.700 0.352 0.000 1.180 223 E HN -0.089 nan 8.360 nan 0.000 0.416 224 D N 5.857 126.302 120.400 0.074 0.000 2.317 224 D HA 0.122 4.769 4.640 0.012 0.000 0.252 224 D C -1.489 174.796 176.300 -0.024 0.000 1.174 224 D CA -2.297 51.727 54.000 0.039 0.000 0.866 224 D CB 1.636 42.472 40.800 0.060 0.000 1.127 224 D HN 0.286 nan 8.370 nan 0.000 0.467 225 P HA -0.053 nan 4.420 nan 0.000 0.220 225 P C -0.148 177.131 177.300 -0.035 0.000 1.152 225 P CA 0.363 63.455 63.100 -0.013 0.000 0.812 225 P CB 0.540 32.249 31.700 0.015 0.000 0.792 226 V N 0.404 120.292 119.914 -0.043 0.000 2.488 226 V HA 0.215 4.342 4.120 0.012 0.000 0.293 226 V C -0.612 175.427 176.094 -0.091 0.000 1.027 226 V CA -0.673 61.591 62.300 -0.060 0.000 0.862 226 V CB 1.818 33.668 31.823 0.046 0.000 1.008 226 V HN 0.032 nan 8.190 nan 0.000 0.428 227 C N 4.449 123.643 119.300 -0.176 0.000 2.492 227 C HA 0.614 5.081 4.460 0.012 0.000 0.284 227 C C 1.743 176.628 174.990 -0.176 0.000 1.082 227 C CA 0.289 59.216 59.018 -0.151 0.000 1.555 227 C CB -0.320 27.263 27.740 -0.260 0.000 1.798 227 C HN 1.100 nan 8.230 nan 0.000 0.413 228 G N 2.848 111.637 108.800 -0.018 0.000 2.446 228 G HA2 -0.223 3.744 3.960 0.012 0.000 0.217 228 G HA3 -0.223 3.744 3.960 0.012 0.000 0.217 228 G C 1.823 176.774 174.900 0.086 0.000 1.168 228 G CA 1.434 46.564 45.100 0.050 0.000 0.771 228 G HN 0.948 nan 8.290 nan 0.000 0.551 229 S N 0.684 116.489 115.700 0.175 0.000 2.419 229 S HA 0.032 4.509 4.470 0.012 0.000 0.235 229 S C 2.417 177.036 174.600 0.032 0.000 1.019 229 S CA 1.577 59.912 58.200 0.224 0.000 0.982 229 S CB -0.699 62.741 63.200 0.400 0.000 0.789 229 S HN 0.466 nan 8.310 nan 0.000 0.490 230 G N 1.853 110.497 108.800 -0.259 0.000 2.408 230 G HA2 -0.142 3.825 3.960 0.012 0.000 0.217 230 G HA3 -0.142 3.825 3.960 0.012 0.000 0.217 230 G C 1.761 176.433 174.900 -0.381 0.000 1.150 230 G CA 1.087 45.805 45.100 -0.637 0.000 0.776 230 G HN 0.788 nan 8.290 nan 0.000 0.542 231 S N 0.319 115.859 115.700 -0.267 0.000 2.402 231 S HA -0.060 4.417 4.470 0.012 0.000 0.229 231 S C 2.258 176.786 174.600 -0.121 0.000 1.021 231 S CA 1.240 59.315 58.200 -0.208 0.000 0.974 231 S CB -0.340 62.726 63.200 -0.224 0.000 0.800 231 S HN 0.094 nan 8.310 nan 0.000 0.484 232 V N 2.615 122.489 119.914 -0.066 0.000 2.358 232 V HA -0.103 4.024 4.120 0.012 0.000 0.246 232 V C 3.162 179.205 176.094 -0.084 0.000 1.047 232 V CA 1.568 63.851 62.300 -0.028 0.000 1.035 232 V CB -1.582 30.267 31.823 0.043 0.000 0.658 232 V HN 0.659 nan 8.190 nan 0.000 0.452 233 A N 0.169 122.939 122.820 -0.082 0.000 1.865 233 A HA -0.239 4.088 4.320 0.012 0.000 0.217 233 A C 2.194 179.729 177.584 -0.082 0.000 1.191 233 A CA 2.310 54.298 52.037 -0.081 0.000 0.623 233 A CB -0.696 18.236 19.000 -0.114 0.000 0.826 233 A HN 0.455 nan 8.150 nan 0.000 0.444 234 L N -0.201 120.934 121.223 -0.147 0.000 2.012 234 L HA -0.095 4.252 4.340 0.012 0.000 0.210 234 L C 2.677 179.536 176.870 -0.018 0.000 1.073 234 L CA 2.353 57.117 54.840 -0.128 0.000 0.748 234 L CB -1.011 40.912 42.059 -0.226 0.000 0.891 234 L HN 0.378 nan 8.230 nan 0.000 0.431 235 A N -0.188 122.619 122.820 -0.022 0.000 1.859 235 A HA -0.311 4.016 4.320 0.012 0.000 0.217 235 A C 2.485 180.160 177.584 0.153 0.000 1.198 235 A CA 2.204 54.294 52.037 0.088 0.000 0.629 235 A CB -0.770 18.322 19.000 0.154 0.000 0.830 235 A HN 0.504 nan 8.150 nan 0.000 0.446 236 R N -1.588 118.848 120.500 -0.106 0.000 2.105 236 R HA -0.175 4.172 4.340 0.012 0.000 0.239 236 R C 1.923 178.283 176.300 0.101 0.000 1.135 236 R CA 2.054 58.014 56.100 -0.234 0.000 0.967 236 R CB -0.983 29.043 30.300 -0.456 0.000 0.861 236 R HN 0.634 nan 8.270 nan 0.000 0.442 237 Y N 0.506 120.837 120.300 0.052 0.000 2.089 237 Y HA -0.166 4.391 4.550 0.012 0.000 0.282 237 Y C 1.772 177.749 175.900 0.129 0.000 1.139 237 Y CA 2.118 60.306 58.100 0.147 0.000 1.123 237 Y CB -0.434 38.064 38.460 0.063 0.000 0.980 237 Y HN 0.054 nan 8.280 nan 0.000 0.493 238 L N 0.122 121.478 121.223 0.222 0.000 2.081 238 L HA -0.291 4.056 4.340 0.012 0.000 0.212 238 L C 2.572 179.563 176.870 0.202 0.000 1.080 238 L CA 1.761 56.754 54.840 0.256 0.000 0.754 238 L CB -0.705 41.541 42.059 0.311 0.000 0.893 238 L HN 0.300 nan 8.230 nan 0.000 0.433 239 Q N 0.571 120.517 119.800 0.243 0.000 2.050 239 Q HA -0.263 4.084 4.340 0.012 0.000 0.202 239 Q C 2.020 177.966 176.000 -0.089 0.000 0.980 239 Q CA 1.926 57.846 55.803 0.196 0.000 0.840 239 Q CB -0.131 28.817 28.738 0.350 0.000 0.898 239 Q HN 0.350 nan 8.270 nan 0.000 0.424 240 E N -1.255 118.820 120.200 -0.209 0.000 2.110 240 E HA -0.108 4.249 4.350 0.012 0.000 0.193 240 E C 1.782 178.106 176.600 -0.460 0.000 0.988 240 E CA 1.316 57.456 56.400 -0.433 0.000 0.804 240 E CB -0.022 29.152 29.700 -0.876 0.000 0.745 240 E HN 0.260 nan 8.360 nan 0.000 0.458 241 V N -0.675 118.934 119.914 -0.509 0.000 2.446 241 V HA -0.154 3.973 4.120 0.012 0.000 0.244 241 V C 1.248 176.913 176.094 -0.714 0.000 1.039 241 V CA 1.472 63.397 62.300 -0.626 0.000 1.045 241 V CB -0.308 31.061 31.823 -0.757 0.000 0.681 241 V HN 0.334 nan 8.190 nan 0.000 0.459 242 Y N -0.923 119.103 120.300 -0.457 0.000 2.478 242 Y HA 0.305 4.862 4.550 0.012 0.000 0.261 242 Y C 1.000 176.508 175.900 -0.653 0.000 1.127 242 Y CA -0.644 57.093 58.100 -0.604 0.000 1.288 242 Y CB 0.328 38.265 38.460 -0.872 0.000 1.084 242 Y HN -0.025 nan 8.280 nan 0.000 0.530 243 K N 1.002 121.154 120.400 -0.415 0.000 3.689 243 K HA -0.201 4.126 4.320 0.012 0.000 0.276 243 K C -1.094 175.408 176.600 -0.165 0.000 0.932 243 K CA 0.440 56.587 56.287 -0.234 0.000 0.758 243 K CB -1.997 30.399 32.500 -0.174 0.000 1.500 243 K HN 0.234 nan 8.250 nan 0.000 0.448 244 F N 0.522 120.501 119.950 0.048 0.000 2.459 244 F HA 0.034 4.568 4.527 0.012 0.000 0.346 244 F C 1.989 177.796 175.800 0.011 0.000 1.128 244 F CA -0.011 58.012 58.000 0.037 0.000 1.268 244 F CB 0.496 39.517 39.000 0.035 0.000 1.161 244 F HN 0.170 nan 8.300 nan 0.000 0.583 245 E N 0.635 120.957 120.200 0.202 0.000 2.290 245 E HA 0.063 4.420 4.350 0.012 0.000 0.197 245 E C 0.061 176.705 176.600 0.073 0.000 0.948 245 E CA 0.331 56.791 56.400 0.100 0.000 0.895 245 E CB 0.420 30.159 29.700 0.066 0.000 0.865 245 E HN 0.484 nan 8.360 nan 0.000 0.486 246 K N 0.780 121.226 120.400 0.076 0.000 2.123 246 K HA 0.279 4.606 4.320 0.012 0.000 0.248 246 K C -0.530 176.059 176.600 -0.018 0.000 0.969 246 K CA -0.457 55.841 56.287 0.018 0.000 0.882 246 K CB 1.561 34.063 32.500 0.003 0.000 1.080 246 K HN -0.173 nan 8.250 nan 0.000 0.441 247 T N 2.399 116.921 114.554 -0.054 0.000 2.800 247 T HA -0.010 4.347 4.350 0.012 0.000 0.283 247 T C -0.351 174.259 174.700 -0.149 0.000 0.999 247 T CA 0.560 62.602 62.100 -0.098 0.000 1.176 247 T CB -0.173 68.636 68.868 -0.097 0.000 0.973 247 T HN 0.420 nan 8.240 nan 0.000 0.519 248 T N 4.306 118.723 114.554 -0.227 0.000 2.812 248 T HA 0.312 4.669 4.350 0.012 0.000 0.282 248 T C -0.553 173.985 174.700 -0.270 0.000 0.990 248 T CA -0.995 60.888 62.100 -0.360 0.000 0.960 248 T CB 1.233 69.591 68.868 -0.849 0.000 0.948 248 T HN 0.381 nan 8.240 nan 0.000 0.438 249 D N 2.777 123.055 120.400 -0.203 0.000 2.249 249 D HA 0.321 4.968 4.640 0.012 0.000 0.246 249 D C -0.047 176.181 176.300 -0.119 0.000 1.114 249 D CA -0.486 53.435 54.000 -0.131 0.000 0.854 249 D CB 0.841 41.587 40.800 -0.089 0.000 1.132 249 D HN 0.288 nan 8.370 nan 0.000 0.461 250 I N 2.072 122.596 120.570 -0.077 0.000 2.321 250 I HA 0.154 4.331 4.170 0.012 0.000 0.291 250 I C 0.507 176.624 176.117 -0.000 0.000 0.998 250 I CA -0.441 60.845 61.300 -0.023 0.000 1.227 250 I CB 0.717 38.688 38.000 -0.049 0.000 1.368 250 I HN 0.066 nan 8.210 nan 0.000 0.466 251 T N 7.741 122.317 114.554 0.037 0.000 2.762 251 T HA 0.554 4.911 4.350 0.012 0.000 0.303 251 T C 0.312 175.037 174.700 0.041 0.000 0.977 251 T CA -0.189 61.926 62.100 0.024 0.000 0.961 251 T CB 0.249 69.126 68.868 0.015 0.000 0.944 251 T HN 0.264 nan 8.240 nan 0.000 0.481 252 I N 3.428 123.997 120.570 -0.002 0.000 2.336 252 I HA 0.357 4.534 4.170 0.012 0.000 0.292 252 I C 0.595 176.690 176.117 -0.037 0.000 0.991 252 I CA -0.594 60.696 61.300 -0.017 0.000 1.227 252 I CB 1.382 39.329 38.000 -0.088 0.000 1.366 252 I HN 0.542 nan 8.210 nan 0.000 0.466 253 S N 4.814 120.507 115.700 -0.011 0.000 2.509 253 S HA 0.726 5.203 4.470 0.012 0.000 0.297 253 S C -0.712 173.884 174.600 -0.006 0.000 1.118 253 S CA -0.693 57.500 58.200 -0.011 0.000 1.074 253 S CB 2.228 65.427 63.200 -0.002 0.000 1.038 253 S HN 0.719 nan 8.310 nan 0.000 0.498 254 E N 0.387 120.584 120.200 -0.005 0.000 2.352 254 E HA 0.516 4.873 4.350 0.012 0.000 0.280 254 E C 0.145 176.766 176.600 0.035 0.000 0.930 254 E CA -0.302 56.095 56.400 -0.005 0.000 0.765 254 E CB 1.187 30.830 29.700 -0.095 0.000 1.219 254 E HN 1.227 nan 8.360 nan 0.000 0.434 255 G N 1.923 110.762 108.800 0.065 0.000 2.192 255 G HA2 -0.198 3.769 3.960 0.012 0.000 0.193 255 G HA3 -0.198 3.769 3.960 0.012 0.000 0.193 255 G C 0.761 175.729 174.900 0.114 0.000 0.999 255 G CA 0.166 45.300 45.100 0.057 0.000 0.659 255 G HN 0.764 nan 8.290 nan 0.000 0.503 256 G N 0.116 109.064 108.800 0.246 0.000 2.471 256 G HA2 -0.032 3.936 3.960 0.012 0.000 0.219 256 G HA3 -0.032 3.936 3.960 0.012 0.000 0.219 256 G C 1.610 176.647 174.900 0.229 0.000 1.125 256 G CA 1.207 46.522 45.100 0.360 0.000 0.775 256 G HN 0.400 nan 8.290 nan 0.000 0.548 257 R N -0.199 120.267 120.500 -0.056 0.000 2.235 257 R HA 0.191 4.538 4.340 0.012 0.000 0.213 257 R C 1.536 177.821 176.300 -0.025 0.000 1.059 257 R CA 0.287 56.272 56.100 -0.192 0.000 0.997 257 R CB -0.287 29.823 30.300 -0.317 0.000 0.884 257 R HN 0.387 nan 8.270 nan 0.000 0.462 258 L N 0.677 121.912 121.223 0.020 0.000 2.965 258 L HA 0.198 4.545 4.340 0.012 0.000 0.254 258 L C 0.024 176.923 176.870 0.049 0.000 1.220 258 L CA -0.102 54.758 54.840 0.033 0.000 1.023 258 L CB 0.165 42.243 42.059 0.031 0.000 1.355 258 L HN 0.018 nan 8.230 nan 0.000 0.545 259 K N 0.435 120.877 120.400 0.071 0.000 3.069 259 K HA -0.175 4.152 4.320 0.012 0.000 0.267 259 K C 0.035 176.684 176.600 0.081 0.000 1.082 259 K CA 0.672 57.007 56.287 0.079 0.000 0.782 259 K CB -1.080 31.453 32.500 0.055 0.000 1.230 259 K HN 0.380 nan 8.250 nan 0.000 0.488 260 R N 0.474 121.025 120.500 0.086 0.000 2.944 260 R HA 0.418 4.765 4.340 0.012 0.000 0.233 260 R C 0.092 176.446 176.300 0.090 0.000 1.346 260 R CA -0.938 55.214 56.100 0.086 0.000 1.082 260 R CB 0.500 30.846 30.300 0.075 0.000 1.434 260 R HN 0.042 nan 8.270 nan 0.000 0.510 261 N N -0.366 118.382 118.700 0.079 0.000 2.824 261 N HA 0.163 4.910 4.740 0.012 0.000 0.224 261 N C -1.325 174.225 175.510 0.066 0.000 1.418 261 N CA -0.075 53.016 53.050 0.068 0.000 0.743 261 N CB 0.961 39.482 38.487 0.056 0.000 1.395 261 N HN 0.771 nan 8.380 nan 0.000 0.548 262 G N 0.917 109.753 108.800 0.060 0.000 2.395 262 G HA2 0.513 4.480 3.960 0.012 0.000 0.283 262 G HA3 0.513 4.480 3.960 0.012 0.000 0.283 262 G C -0.855 174.065 174.900 0.032 0.000 1.178 262 G CA -0.260 44.884 45.100 0.073 0.000 0.837 262 G HN 0.394 nan 8.290 nan 0.000 0.518 263 L N 2.100 123.371 121.223 0.081 0.000 2.356 263 L HA 0.774 5.121 4.340 0.012 0.000 0.277 263 L C -0.360 176.531 176.870 0.034 0.000 0.996 263 L CA -0.574 54.294 54.840 0.046 0.000 0.822 263 L CB 1.695 43.804 42.059 0.083 0.000 1.256 263 L HN 0.526 nan 8.230 nan 0.000 0.413 264 M N 5.599 125.138 119.600 -0.102 0.000 2.464 264 M HA 0.485 4.972 4.480 0.012 0.000 0.308 264 M C -1.547 174.716 176.300 -0.061 0.000 1.127 264 M CA -0.617 54.575 55.300 -0.178 0.000 0.913 264 M CB 2.350 34.656 32.600 -0.491 0.000 1.689 264 M HN 0.483 nan 8.290 nan 0.000 0.445 265 L N 2.791 124.012 121.223 -0.004 0.000 2.316 265 L HA 0.808 5.155 4.340 0.012 0.000 0.280 265 L C -0.887 175.977 176.870 -0.010 0.000 1.006 265 L CA -0.110 54.730 54.840 -0.001 0.000 0.836 265 L CB 1.299 43.370 42.059 0.020 0.000 1.221 265 L HN 0.798 nan 8.230 nan 0.000 0.418 266 A N 3.580 126.389 122.820 -0.019 0.000 2.249 266 A HA 0.736 5.063 4.320 0.012 0.000 0.314 266 A C -0.305 177.290 177.584 0.018 0.000 1.290 266 A CA -0.375 51.666 52.037 0.006 0.000 0.893 266 A CB 0.428 19.426 19.000 -0.003 0.000 1.165 266 A HN 0.646 nan 8.150 nan 0.000 0.530 267 S N 2.220 117.950 115.700 0.049 0.000 2.457 267 S HA 0.476 4.953 4.470 0.012 0.000 0.289 267 S C -0.155 174.456 174.600 0.018 0.000 1.163 267 S CA -0.222 57.983 58.200 0.010 0.000 1.078 267 S CB 0.571 63.756 63.200 -0.025 0.000 0.987 267 S HN 0.571 nan 8.310 nan 0.000 0.482 268 I N 3.524 124.052 120.570 -0.071 0.000 2.291 268 I HA 0.281 4.458 4.170 0.012 0.000 0.290 268 I C 0.331 176.343 176.117 -0.175 0.000 1.050 268 I CA -0.155 61.033 61.300 -0.186 0.000 1.245 268 I CB 0.482 38.444 38.000 -0.062 0.000 1.405 268 I HN 0.338 nan 8.210 nan 0.000 0.478 269 K N 6.692 126.984 120.400 -0.181 0.000 2.240 269 K HA 0.313 4.641 4.320 0.012 0.000 0.271 269 K C -0.577 175.963 176.600 -0.100 0.000 1.018 269 K CA -0.839 55.380 56.287 -0.113 0.000 0.874 269 K CB 0.859 33.321 32.500 -0.065 0.000 1.098 269 K HN 0.300 nan 8.250 nan 0.000 0.458 270 K N 3.939 124.295 120.400 -0.073 0.000 2.338 270 K HA 0.102 4.430 4.320 0.012 0.000 0.290 270 K C 0.034 176.614 176.600 -0.033 0.000 1.069 270 K CA -0.099 56.161 56.287 -0.044 0.000 0.941 270 K CB 0.762 33.247 32.500 -0.025 0.000 1.023 270 K HN 0.577 nan 8.250 nan 0.000 0.477 271 E N 0.908 121.095 120.200 -0.021 0.000 2.369 271 E HA 0.103 4.460 4.350 0.012 0.000 0.255 271 E C 1.079 177.675 176.600 -0.007 0.000 1.172 271 E CA -0.204 56.191 56.400 -0.008 0.000 0.932 271 E CB 0.661 30.365 29.700 0.006 0.000 1.040 271 E HN 0.528 nan 8.360 nan 0.000 0.454 272 A N 1.229 124.047 122.820 -0.004 0.000 2.070 272 A HA -0.154 4.173 4.320 0.012 0.000 0.220 272 A C 0.925 178.509 177.584 -0.001 0.000 1.159 272 A CA 1.343 53.377 52.037 -0.004 0.000 0.656 272 A CB -0.198 18.800 19.000 -0.003 0.000 0.800 272 A HN 0.421 nan 8.150 nan 0.000 0.453 273 D N -0.010 120.391 120.400 0.001 0.000 2.325 273 D HA 0.019 4.667 4.640 0.012 0.000 0.225 273 D C -0.102 176.200 176.300 0.002 0.000 1.096 273 D CA 0.313 54.315 54.000 0.003 0.000 0.844 273 D CB -0.209 40.594 40.800 0.005 0.000 0.925 273 D HN 0.423 nan 8.370 nan 0.000 0.513 274 N N -0.088 118.612 118.700 0.000 0.000 2.900 274 N HA -0.198 4.549 4.740 0.012 0.000 0.240 274 N C 0.352 175.863 175.510 0.002 0.000 0.953 274 N CA 1.224 54.274 53.050 0.001 0.000 0.950 274 N CB -1.917 36.571 38.487 0.002 0.000 1.102 274 N HN 0.443 nan 8.380 nan 0.000 0.593 275 S N -0.948 114.753 115.700 0.003 0.000 2.634 275 S HA 0.598 5.075 4.470 0.012 0.000 0.261 275 S C 0.359 174.952 174.600 -0.011 0.000 1.271 275 S CA -0.056 58.147 58.200 0.005 0.000 0.985 275 S CB 1.625 64.832 63.200 0.012 0.000 0.968 275 S HN 0.174 nan 8.310 nan 0.000 0.568 276 T N 1.657 116.200 114.554 -0.018 0.000 2.841 276 T HA 0.666 5.023 4.350 0.012 0.000 0.283 276 T C -0.334 174.277 174.700 -0.148 0.000 1.000 276 T CA -0.684 61.353 62.100 -0.104 0.000 0.977 276 T CB 1.420 70.214 68.868 -0.123 0.000 0.979 276 T HN 0.904 nan 8.240 nan 0.000 0.446 277 S N 1.758 117.324 115.700 -0.224 0.000 2.600 277 S HA 0.778 5.256 4.470 0.012 0.000 0.300 277 S C -1.661 172.712 174.600 -0.377 0.000 1.087 277 S CA -0.885 57.219 58.200 -0.160 0.000 0.965 277 S CB 1.109 64.336 63.200 0.045 0.000 1.089 277 S HN 0.587 nan 8.310 nan 0.000 0.496 278 Y N 0.315 120.624 120.300 0.015 0.000 2.326 278 Y HA 0.515 5.072 4.550 0.011 0.000 0.329 278 Y C -0.969 174.856 175.900 -0.125 0.000 0.973 278 Y CA -0.718 57.394 58.100 0.019 0.000 1.162 278 Y CB 1.176 39.644 38.460 0.012 0.000 1.147 278 Y HN 0.698 nan 8.280 nan 0.000 0.456 279 Y N 3.468 123.768 120.300 -0.001 0.000 2.446 279 Y HA 0.618 5.174 4.550 0.011 0.000 0.338 279 Y C -0.373 175.429 175.900 -0.165 0.000 1.055 279 Y CA -0.988 57.043 58.100 -0.114 0.000 1.101 279 Y CB 1.440 39.834 38.460 -0.109 0.000 1.221 279 Y HN 0.316 nan 8.280 nan 0.000 0.460 280 I N 2.404 122.810 120.570 -0.273 0.000 2.545 280 I HA 0.697 4.874 4.170 0.012 0.000 0.292 280 I C -0.556 175.441 176.117 -0.199 0.000 1.040 280 I CA -0.806 60.350 61.300 -0.241 0.000 1.068 280 I CB 1.378 39.200 38.000 -0.296 0.000 1.251 280 I HN 0.686 nan 8.210 nan 0.000 0.424 281 A N 3.710 126.541 122.820 0.019 0.000 2.549 281 A HA 0.974 5.301 4.320 0.012 0.000 0.297 281 A C -0.530 177.183 177.584 0.214 0.000 1.061 281 A CA -0.365 51.722 52.037 0.084 0.000 0.690 281 A CB 2.162 21.176 19.000 0.024 0.000 1.287 281 A HN 0.905 nan 8.150 nan 0.000 0.402 282 G N -0.111 108.802 108.800 0.187 0.000 2.677 282 G HA2 0.567 4.534 3.960 0.012 0.000 0.291 282 G HA3 0.567 4.534 3.960 0.012 0.000 0.291 282 G C -1.374 173.502 174.900 -0.040 0.000 1.435 282 G CA -0.729 44.509 45.100 0.230 0.000 0.826 282 G HN 0.876 nan 8.290 nan 0.000 0.491 283 H N -0.533 118.594 119.070 0.094 0.000 2.671 283 H HA 0.648 5.211 4.556 0.011 0.000 0.372 283 H C 0.678 175.988 175.328 -0.029 0.000 1.227 283 H CA 1.262 57.327 56.048 0.029 0.000 1.426 283 H CB 1.482 31.263 29.762 0.031 0.000 1.480 283 H HN 0.786 nan 8.280 nan 0.000 0.611 284 A N 0.719 123.568 122.820 0.048 0.000 2.572 284 A HA 0.591 4.918 4.320 0.012 0.000 0.295 284 A C -0.822 176.739 177.584 -0.039 0.000 1.072 284 A CA -0.559 51.455 52.037 -0.037 0.000 0.691 284 A CB 1.862 20.798 19.000 -0.107 0.000 1.291 284 A HN 0.598 nan 8.150 nan 0.000 0.404 285 T N 0.751 115.258 114.554 -0.078 0.000 2.928 285 T HA 0.567 4.924 4.350 0.012 0.000 0.296 285 T C -0.434 174.177 174.700 -0.148 0.000 1.000 285 T CA -0.093 61.947 62.100 -0.100 0.000 0.989 285 T CB 0.775 69.588 68.868 -0.091 0.000 1.005 285 T HN 0.705 nan 8.240 nan 0.000 0.442 286 T N 4.164 118.621 114.554 -0.163 0.000 2.888 286 T HA 0.249 4.606 4.350 0.012 0.000 0.301 286 T C 1.268 175.861 174.700 -0.178 0.000 1.001 286 T CA -0.341 61.644 62.100 -0.192 0.000 1.147 286 T CB 1.038 69.776 68.868 -0.216 0.000 0.931 286 T HN 0.478 nan 8.240 nan 0.000 0.541 287 V N 3.456 123.258 119.914 -0.187 0.000 3.013 287 V HA 0.298 4.425 4.120 0.012 0.000 0.238 287 V C 0.659 176.695 176.094 -0.097 0.000 1.161 287 V CA 0.489 62.662 62.300 -0.211 0.000 1.170 287 V CB 0.192 31.811 31.823 -0.339 0.000 0.917 287 V HN 0.727 nan 8.190 nan 0.000 0.478 288 I N 1.397 121.941 120.570 -0.044 0.000 2.362 288 I HA 0.443 4.620 4.170 0.012 0.000 0.289 288 I C -1.108 175.027 176.117 0.031 0.000 0.994 288 I CA -0.217 61.117 61.300 0.056 0.000 1.158 288 I CB 1.626 39.733 38.000 0.177 0.000 1.315 288 I HN 0.156 nan 8.210 nan 0.000 0.451 289 D N 4.383 124.813 120.400 0.050 0.000 2.505 289 D HA 0.774 5.421 4.640 0.012 0.000 0.249 289 D C -0.083 176.286 176.300 0.115 0.000 1.082 289 D CA -0.064 53.961 54.000 0.042 0.000 0.839 289 D CB 1.785 42.572 40.800 -0.021 0.000 1.317 289 D HN 0.728 nan 8.370 nan 0.000 0.497 290 G N 2.532 111.437 108.800 0.176 0.000 2.552 290 G HA2 0.282 4.249 3.960 0.012 0.000 0.137 290 G HA3 0.282 4.249 3.960 0.012 0.000 0.137 290 G C -1.350 173.664 174.900 0.190 0.000 1.135 290 G CA -0.695 44.501 45.100 0.161 0.000 1.047 290 G HN 0.478 nan 8.290 nan 0.000 0.501 291 K N -0.768 119.714 120.400 0.137 0.000 2.480 291 K HA 0.732 5.059 4.320 0.012 0.000 0.258 291 K C -1.546 175.057 176.600 0.004 0.000 0.990 291 K CA -0.690 55.651 56.287 0.091 0.000 0.857 291 K CB 3.115 35.634 32.500 0.032 0.000 1.384 291 K HN 0.485 nan 8.250 nan 0.000 0.446 292 I N 1.017 121.565 120.570 -0.038 0.000 2.582 292 I HA 0.288 4.466 4.170 0.012 0.000 0.292 292 I C -1.133 174.908 176.117 -0.127 0.000 1.066 292 I CA -0.759 60.447 61.300 -0.156 0.000 1.053 292 I CB 1.575 39.442 38.000 -0.221 0.000 1.241 292 I HN 0.410 nan 8.210 nan 0.000 0.421 293 K N 6.370 126.669 120.400 -0.169 0.000 2.379 293 K HA 0.420 4.748 4.320 0.012 0.000 0.284 293 K C -0.679 175.788 176.600 -0.221 0.000 1.044 293 K CA -0.209 55.976 56.287 -0.170 0.000 0.974 293 K CB 1.178 33.556 32.500 -0.202 0.000 0.962 293 K HN 0.459 nan 8.250 nan 0.000 0.474 294 V N -0.034 119.787 119.914 -0.155 0.000 3.167 294 V HA 0.506 4.633 4.120 0.012 0.000 0.310 294 V C -0.822 175.196 176.094 -0.126 0.000 1.207 294 V CA -1.024 61.184 62.300 -0.154 0.000 1.059 294 V CB 1.540 33.489 31.823 0.210 0.000 1.079 294 V HN 0.806 nan 8.190 nan 0.000 0.446 295 H N 0.000 119.089 119.070 0.031 0.000 2.539 295 H HA 0.000 4.565 4.556 0.014 0.000 0.296 295 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 295 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496