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 3jzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.547 122.774 121.223 0.006 0.000 2.410 2 L HA 0.099 4.334 4.340 -0.175 0.000 0.273 2 L C 1.170 178.050 176.870 0.016 0.000 1.152 2 L CA 0.083 54.931 54.840 0.013 0.000 0.855 2 L CB 0.107 42.176 42.059 0.016 0.000 1.129 2 L HN 0.785 nan 8.230 nan 0.000 0.463 3 D N 2.421 122.832 120.400 0.019 0.000 2.097 3 D HA -0.118 4.417 4.640 -0.175 0.000 0.195 3 D C 0.524 176.839 176.300 0.025 0.000 0.989 3 D CA 1.507 55.519 54.000 0.019 0.000 0.827 3 D CB 0.387 41.198 40.800 0.018 0.000 0.966 3 D HN 0.456 nan 8.370 nan 0.000 0.456 4 K N -0.511 119.911 120.400 0.037 0.000 2.543 4 K HA 0.396 4.611 4.320 -0.175 0.000 0.255 4 K C -1.600 175.032 176.600 0.054 0.000 0.934 4 K CA -0.869 55.444 56.287 0.042 0.000 0.810 4 K CB 1.385 33.912 32.500 0.046 0.000 1.315 4 K HN 0.184 nan 8.250 nan 0.000 0.433 5 I N 0.278 120.874 120.570 0.043 0.000 2.785 5 I HA 0.552 4.617 4.170 -0.175 0.000 0.302 5 I C -1.249 174.886 176.117 0.030 0.000 1.069 5 I CA -0.985 60.339 61.300 0.041 0.000 1.045 5 I CB 2.206 40.229 38.000 0.037 0.000 1.236 5 I HN 0.197 nan 8.210 nan 0.000 0.429 6 V N 6.126 126.048 119.914 0.014 0.000 2.407 6 V HA 0.361 4.377 4.120 -0.175 0.000 0.278 6 V C 0.265 176.369 176.094 0.017 0.000 1.037 6 V CA -0.322 61.981 62.300 0.006 0.000 0.900 6 V CB 1.283 33.084 31.823 -0.036 0.000 0.983 6 V HN 0.529 nan 8.190 nan 0.000 0.459 7 I N 4.859 125.438 120.570 0.015 0.000 2.269 7 I HA 0.318 4.383 4.170 -0.175 0.000 0.293 7 I C 0.925 177.024 176.117 -0.029 0.000 1.106 7 I CA -0.075 61.206 61.300 -0.032 0.000 1.248 7 I CB 0.969 38.919 38.000 -0.083 0.000 1.444 7 I HN 0.673 nan 8.210 nan 0.000 0.497 8 A N 6.217 129.029 122.820 -0.013 0.000 3.091 8 A HA 0.351 4.566 4.320 -0.175 0.000 0.264 8 A C 0.143 177.648 177.584 -0.132 0.000 1.673 8 A CA 0.051 52.077 52.037 -0.018 0.000 1.362 8 A CB -0.543 18.493 19.000 0.061 0.000 1.137 8 A HN 0.776 nan 8.150 nan 0.000 0.617 9 N N 0.081 118.637 118.700 -0.240 0.000 3.387 9 N HA 0.416 5.051 4.740 -0.175 0.000 0.294 9 N C -0.976 174.160 175.510 -0.623 0.000 1.519 9 N CA -0.361 52.376 53.050 -0.521 0.000 0.875 9 N CB 1.299 39.521 38.487 -0.440 0.000 1.657 9 N HN 0.684 nan 8.380 nan 0.000 0.527 10 R N -0.983 119.062 120.500 -0.759 0.000 2.844 10 R HA 0.703 4.939 4.340 -0.175 0.000 0.264 10 R C 0.544 176.478 176.300 -0.609 0.000 1.077 10 R CA -0.048 55.648 56.100 -0.672 0.000 0.953 10 R CB 0.054 29.761 30.300 -0.988 0.000 1.272 10 R HN 0.687 nan 8.270 nan 0.000 0.447 11 G N 0.959 109.382 108.800 -0.628 0.000 2.582 11 G HA2 -0.468 3.387 3.960 -0.175 0.000 0.288 11 G HA3 -0.468 3.387 3.960 -0.175 0.000 0.288 11 G C 0.688 175.150 174.900 -0.730 0.000 1.247 11 G CA 1.130 45.612 45.100 -1.030 0.000 0.972 11 G HN 1.032 nan 8.290 nan 0.000 0.557 12 E N -0.269 119.716 120.200 -0.358 0.000 2.077 12 E HA 0.024 4.269 4.350 -0.175 0.000 0.193 12 E C 2.485 178.977 176.600 -0.181 0.000 0.989 12 E CA 2.073 58.418 56.400 -0.091 0.000 0.800 12 E CB -0.203 29.509 29.700 0.021 0.000 0.746 12 E HN 0.770 nan 8.360 nan 0.000 0.452 13 I N 0.865 121.280 120.570 -0.258 0.000 2.315 13 I HA -0.088 3.977 4.170 -0.175 0.000 0.248 13 I C 2.233 178.099 176.117 -0.418 0.000 1.117 13 I CA 1.363 62.463 61.300 -0.333 0.000 1.404 13 I CB -0.635 36.956 38.000 -0.682 0.000 1.071 13 I HN 0.258 nan 8.210 nan 0.000 0.419 14 A N -0.129 122.364 122.820 -0.545 0.000 1.930 14 A HA -0.167 4.049 4.320 -0.175 0.000 0.217 14 A C 2.201 179.457 177.584 -0.546 0.000 1.175 14 A CA 1.749 53.347 52.037 -0.732 0.000 0.627 14 A CB -0.994 17.226 19.000 -1.301 0.000 0.815 14 A HN 0.473 nan 8.150 nan 0.000 0.443 15 L N -0.222 120.792 121.223 -0.349 0.000 2.056 15 L HA -0.058 4.177 4.340 -0.175 0.000 0.207 15 L C 2.359 179.161 176.870 -0.114 0.000 1.078 15 L CA 2.349 57.112 54.840 -0.127 0.000 0.749 15 L CB -0.667 41.359 42.059 -0.055 0.000 0.901 15 L HN 0.405 nan 8.230 nan 0.000 0.433 16 R N 0.137 120.557 120.500 -0.134 0.000 2.083 16 R HA -0.149 4.086 4.340 -0.175 0.000 0.237 16 R C 2.118 178.351 176.300 -0.113 0.000 1.137 16 R CA 2.289 58.341 56.100 -0.080 0.000 0.951 16 R CB -0.803 29.484 30.300 -0.022 0.000 0.851 16 R HN 0.524 nan 8.270 nan 0.000 0.434 17 I N 0.199 120.640 120.570 -0.216 0.000 2.202 17 I HA -0.223 3.842 4.170 -0.175 0.000 0.242 17 I C 2.349 178.381 176.117 -0.142 0.000 1.091 17 I CA 1.126 62.272 61.300 -0.256 0.000 1.368 17 I CB -0.338 37.385 38.000 -0.462 0.000 1.058 17 I HN 0.230 nan 8.210 nan 0.000 0.410 18 L N 0.938 122.093 121.223 -0.114 0.000 2.042 18 L HA -0.253 3.982 4.340 -0.175 0.000 0.210 18 L C 2.804 179.659 176.870 -0.025 0.000 1.076 18 L CA 1.685 56.502 54.840 -0.039 0.000 0.749 18 L CB -0.287 41.781 42.059 0.015 0.000 0.893 18 L HN 0.100 nan 8.230 nan 0.000 0.432 19 R N -0.267 120.216 120.500 -0.028 0.000 2.081 19 R HA -0.150 4.085 4.340 -0.175 0.000 0.235 19 R C 2.368 178.662 176.300 -0.010 0.000 1.131 19 R CA 1.373 57.466 56.100 -0.012 0.000 0.960 19 R CB -0.655 29.641 30.300 -0.006 0.000 0.856 19 R HN 0.567 nan 8.270 nan 0.000 0.436 20 A N 0.625 123.433 122.820 -0.020 0.000 1.902 20 A HA -0.190 4.025 4.320 -0.175 0.000 0.217 20 A C 2.403 179.983 177.584 -0.007 0.000 1.181 20 A CA 1.510 53.541 52.037 -0.011 0.000 0.623 20 A CB -0.862 18.127 19.000 -0.019 0.000 0.818 20 A HN 0.463 nan 8.150 nan 0.000 0.443 21 C N -0.723 118.570 119.300 -0.012 0.000 2.413 21 C HA -0.097 4.258 4.460 -0.175 0.000 0.276 21 C C 2.708 177.699 174.990 0.001 0.000 1.236 21 C CA 1.358 60.375 59.018 -0.002 0.000 1.735 21 C CB -1.100 26.638 27.740 -0.003 0.000 2.031 21 C HN 0.624 nan 8.230 nan 0.000 0.474 22 K N 0.532 120.932 120.400 -0.000 0.000 2.063 22 K HA -0.178 4.037 4.320 -0.175 0.000 0.208 22 K C 1.947 178.549 176.600 0.004 0.000 1.048 22 K CA 1.487 57.776 56.287 0.002 0.000 0.928 22 K CB -0.229 32.272 32.500 0.002 0.000 0.713 22 K HN 0.593 nan 8.250 nan 0.000 0.442 23 E N 0.425 120.627 120.200 0.004 0.000 2.110 23 E HA -0.151 4.094 4.350 -0.175 0.000 0.193 23 E C 1.622 178.225 176.600 0.005 0.000 0.988 23 E CA 0.868 57.271 56.400 0.005 0.000 0.804 23 E CB 0.062 29.766 29.700 0.007 0.000 0.745 23 E HN 0.261 nan 8.360 nan 0.000 0.458 24 L N -0.715 120.511 121.223 0.005 0.000 2.592 24 L HA 0.175 4.410 4.340 -0.175 0.000 0.227 24 L C 1.232 178.105 176.870 0.005 0.000 1.127 24 L CA 0.244 55.087 54.840 0.005 0.000 0.884 24 L CB 0.246 42.308 42.059 0.005 0.000 1.065 24 L HN 0.249 nan 8.230 nan 0.000 0.457 25 G N 1.241 110.044 108.800 0.005 0.000 2.160 25 G HA2 -0.285 3.570 3.960 -0.175 0.000 0.251 25 G HA3 -0.285 3.570 3.960 -0.175 0.000 0.251 25 G C 0.163 175.067 174.900 0.007 0.000 1.008 25 G CA -0.125 44.978 45.100 0.005 0.000 0.724 25 G HN 0.308 nan 8.290 nan 0.000 0.514 26 I N 0.459 121.034 120.570 0.008 0.000 2.395 26 I HA 0.261 4.326 4.170 -0.175 0.000 0.289 26 I C 0.888 177.013 176.117 0.012 0.000 1.023 26 I CA -0.497 60.809 61.300 0.011 0.000 1.350 26 I CB 0.925 38.932 38.000 0.013 0.000 1.409 26 I HN -0.011 nan 8.210 nan 0.000 0.507 27 K N 4.087 124.496 120.400 0.016 0.000 2.326 27 K HA 0.246 4.461 4.320 -0.175 0.000 0.275 27 K C 0.054 176.667 176.600 0.020 0.000 1.018 27 K CA -0.216 56.081 56.287 0.017 0.000 0.962 27 K CB 0.614 33.125 32.500 0.018 0.000 0.953 27 K HN 0.685 nan 8.250 nan 0.000 0.475 28 T N -1.771 112.795 114.554 0.019 0.000 2.855 28 T HA 0.506 4.751 4.350 -0.175 0.000 0.281 28 T C -0.409 174.309 174.700 0.029 0.000 1.007 28 T CA -0.971 61.144 62.100 0.025 0.000 1.009 28 T CB 1.207 70.092 68.868 0.028 0.000 0.983 28 T HN 0.136 nan 8.240 nan 0.000 0.455 29 V N 2.141 122.076 119.914 0.036 0.000 2.376 29 V HA 0.684 4.699 4.120 -0.175 0.000 0.287 29 V C 0.311 176.440 176.094 0.059 0.000 1.015 29 V CA -1.055 61.267 62.300 0.037 0.000 0.834 29 V CB 0.999 32.839 31.823 0.029 0.000 1.001 29 V HN 1.250 nan 8.190 nan 0.000 0.428 30 A N 5.378 128.238 122.820 0.068 0.000 2.316 30 A HA 0.691 4.906 4.320 -0.175 0.000 0.311 30 A C -0.029 177.643 177.584 0.146 0.000 1.339 30 A CA -0.449 51.660 52.037 0.121 0.000 0.960 30 A CB 0.576 19.552 19.000 -0.041 0.000 1.152 30 A HN 1.199 nan 8.150 nan 0.000 0.547 31 V N 2.365 122.355 119.914 0.127 0.000 2.465 31 V HA 0.773 4.788 4.120 -0.175 0.000 0.279 31 V C -0.329 175.829 176.094 0.107 0.000 1.045 31 V CA -0.273 62.046 62.300 0.031 0.000 0.938 31 V CB 0.084 31.883 31.823 -0.040 0.000 0.986 31 V HN 1.087 nan 8.190 nan 0.000 0.467 32 H N 1.562 120.592 119.070 -0.066 0.000 3.016 32 H HA 0.801 5.251 4.556 -0.176 0.000 0.362 32 H C -0.132 175.051 175.328 -0.241 0.000 1.233 32 H CA -0.189 55.824 56.048 -0.058 0.000 1.124 32 H CB 1.167 30.950 29.762 0.035 0.000 1.850 32 H HN 0.887 nan 8.280 nan 0.000 0.549 33 S N 0.365 115.925 115.700 -0.233 0.000 2.624 33 S HA 0.109 4.474 4.470 -0.175 0.000 0.263 33 S C 1.212 175.858 174.600 0.077 0.000 1.287 33 S CA -0.129 57.953 58.200 -0.197 0.000 0.990 33 S CB 0.915 64.079 63.200 -0.060 0.000 0.950 33 S HN 1.038 nan 8.310 nan 0.000 0.561 34 S N 0.492 116.199 115.700 0.012 0.000 2.447 34 S HA -0.017 4.348 4.470 -0.175 0.000 0.233 34 S C 1.703 176.380 174.600 0.128 0.000 1.006 34 S CA 0.493 58.736 58.200 0.073 0.000 0.957 34 S CB -0.935 62.263 63.200 -0.003 0.000 0.773 34 S HN 1.100 nan 8.310 nan 0.000 0.507 35 A N 1.017 123.924 122.820 0.144 0.000 2.169 35 A HA 0.160 4.376 4.320 -0.175 0.000 0.212 35 A C 1.200 178.963 177.584 0.297 0.000 1.153 35 A CA 0.725 52.893 52.037 0.219 0.000 0.756 35 A CB -0.073 19.071 19.000 0.241 0.000 0.813 35 A HN 0.402 nan 8.150 nan 0.000 0.471 36 D N -0.854 119.727 120.400 0.302 0.000 2.559 36 D HA 0.164 4.699 4.640 -0.175 0.000 0.234 36 D C 1.380 177.722 176.300 0.070 0.000 1.226 36 D CA -0.066 54.091 54.000 0.261 0.000 0.830 36 D CB 0.096 41.073 40.800 0.296 0.000 1.028 36 D HN 0.357 nan 8.370 nan 0.000 0.492 37 R N 0.272 120.789 120.500 0.028 0.000 2.152 37 R HA -0.054 4.181 4.340 -0.175 0.000 0.232 37 R C 0.438 176.672 176.300 -0.110 0.000 1.117 37 R CA 0.868 56.851 56.100 -0.196 0.000 0.981 37 R CB 0.210 30.499 30.300 -0.018 0.000 0.870 37 R HN 0.057 nan 8.270 nan 0.000 0.451 38 D N 0.353 120.803 120.400 0.083 0.000 2.342 38 D HA 0.080 4.615 4.640 -0.175 0.000 0.221 38 D C 0.177 176.660 176.300 0.304 0.000 1.101 38 D CA 0.081 54.210 54.000 0.215 0.000 0.837 38 D CB 0.264 41.258 40.800 0.322 0.000 0.938 38 D HN 0.127 nan 8.370 nan 0.000 0.508 39 L N 1.330 122.648 121.223 0.159 0.000 2.490 39 L HA -0.001 4.235 4.340 -0.175 0.000 0.274 39 L C 2.021 178.905 176.870 0.024 0.000 1.201 39 L CA 0.062 54.959 54.840 0.095 0.000 0.869 39 L CB 1.046 43.132 42.059 0.045 0.000 1.123 39 L HN -0.141 nan 8.230 nan 0.000 0.484 40 K N 2.330 122.774 120.400 0.074 0.000 2.044 40 K HA -0.252 3.963 4.320 -0.175 0.000 0.210 40 K C 2.112 178.695 176.600 -0.028 0.000 1.049 40 K CA 1.959 58.255 56.287 0.014 0.000 0.927 40 K CB -0.107 32.424 32.500 0.052 0.000 0.713 40 K HN 0.815 nan 8.250 nan 0.000 0.443 41 H N -0.374 118.656 119.070 -0.066 0.000 2.423 41 H HA -0.062 4.391 4.556 -0.171 0.000 0.297 41 H C 1.862 177.147 175.328 -0.071 0.000 1.075 41 H CA 1.422 57.423 56.048 -0.078 0.000 1.342 41 H CB -0.496 29.203 29.762 -0.106 0.000 1.395 41 H HN 0.060 nan 8.280 nan 0.000 0.530 42 V N 1.980 121.402 119.914 -0.821 0.000 2.295 42 V HA -0.242 3.773 4.120 -0.175 0.000 0.246 42 V C 3.102 179.019 176.094 -0.295 0.000 1.049 42 V CA 1.651 63.585 62.300 -0.610 0.000 1.024 42 V CB -0.608 30.872 31.823 -0.570 0.000 0.648 42 V HN 0.304 nan 8.190 nan 0.000 0.447 43 L N -0.855 120.242 121.223 -0.211 0.000 2.275 43 L HA -0.092 4.143 4.340 -0.175 0.000 0.215 43 L C 2.106 178.913 176.870 -0.106 0.000 1.119 43 L CA 1.144 55.902 54.840 -0.137 0.000 0.790 43 L CB -0.414 41.569 42.059 -0.127 0.000 0.919 43 L HN 0.316 nan 8.230 nan 0.000 0.443 44 L N -0.640 120.524 121.223 -0.099 0.000 2.513 44 L HA 0.237 4.472 4.340 -0.175 0.000 0.222 44 L C 1.439 178.283 176.870 -0.043 0.000 1.096 44 L CA -0.439 54.366 54.840 -0.057 0.000 0.857 44 L CB -0.183 41.857 42.059 -0.033 0.000 1.026 44 L HN 0.091 nan 8.230 nan 0.000 0.469 45 A N 0.297 123.081 122.820 -0.060 0.000 2.466 45 A HA -0.013 4.202 4.320 -0.175 0.000 0.238 45 A C 0.778 178.349 177.584 -0.023 0.000 1.074 45 A CA -0.121 51.897 52.037 -0.031 0.000 0.774 45 A CB 0.188 19.160 19.000 -0.047 0.000 1.015 45 A HN 0.188 nan 8.150 nan 0.000 0.498 46 D N 0.496 120.892 120.400 -0.006 0.000 2.117 46 D HA -0.026 4.509 4.640 -0.175 0.000 0.198 46 D C 0.308 176.608 176.300 -0.001 0.000 0.982 46 D CA 1.425 55.424 54.000 -0.002 0.000 0.828 46 D CB 0.255 41.059 40.800 0.005 0.000 0.967 46 D HN 0.755 nan 8.370 nan 0.000 0.464 47 E N -0.705 119.498 120.200 0.005 0.000 2.367 47 E HA 0.424 4.669 4.350 -0.175 0.000 0.273 47 E C -0.659 175.951 176.600 0.017 0.000 0.903 47 E CA -0.595 55.811 56.400 0.011 0.000 0.764 47 E CB 2.580 32.290 29.700 0.017 0.000 1.252 47 E HN -0.031 nan 8.360 nan 0.000 0.446 48 T N -1.913 112.659 114.554 0.030 0.000 2.900 48 T HA 0.688 4.933 4.350 -0.175 0.000 0.295 48 T C -0.912 173.832 174.700 0.074 0.000 1.044 48 T CA -0.702 61.444 62.100 0.076 0.000 0.995 48 T CB 1.300 70.218 68.868 0.082 0.000 1.072 48 T HN 0.156 nan 8.240 nan 0.000 0.473 49 V N 1.609 121.553 119.914 0.050 0.000 2.623 49 V HA 0.445 4.460 4.120 -0.175 0.000 0.304 49 V C 0.103 175.997 176.094 -0.334 0.000 1.054 49 V CA -1.187 61.068 62.300 -0.075 0.000 0.882 49 V CB 1.500 33.281 31.823 -0.070 0.000 1.002 49 V HN 1.291 nan 8.190 nan 0.000 0.424 50 C N 6.785 125.855 119.300 -0.383 0.000 2.464 50 C HA 0.447 4.802 4.460 -0.175 0.000 0.370 50 C C 1.725 176.492 174.990 -0.371 0.000 1.267 50 C CA -0.294 58.351 59.018 -0.621 0.000 1.781 50 C CB -1.251 26.287 27.740 -0.337 0.000 2.431 50 C HN 0.900 nan 8.230 nan 0.000 0.556 51 I N 4.355 124.683 120.570 -0.404 0.000 3.793 51 I HA 0.507 4.572 4.170 -0.175 0.000 0.315 51 I C 0.850 176.820 176.117 -0.245 0.000 1.275 51 I CA 0.571 61.701 61.300 -0.285 0.000 1.214 51 I CB -0.494 37.337 38.000 -0.282 0.000 1.018 51 I HN 0.784 nan 8.210 nan 0.000 0.439 52 G N 1.362 110.014 108.800 -0.246 0.000 2.359 52 G HA2 0.178 4.033 3.960 -0.175 0.000 0.293 52 G HA3 0.178 4.033 3.960 -0.175 0.000 0.293 52 G C -3.296 171.504 174.900 -0.166 0.000 1.300 52 G CA -0.756 44.235 45.100 -0.182 0.000 0.888 52 G HN -0.069 nan 8.290 nan 0.000 0.541 53 P HA 0.407 nan 4.420 nan 0.000 0.274 53 P C 1.296 178.508 177.300 -0.147 0.000 1.260 53 P CA 0.749 63.775 63.100 -0.124 0.000 0.793 53 P CB 0.617 32.253 31.700 -0.106 0.000 1.048 54 A N 0.719 123.403 122.820 -0.227 0.000 1.884 54 A HA -0.106 4.109 4.320 -0.175 0.000 0.219 54 A C -1.073 176.397 177.584 -0.190 0.000 1.197 54 A CA 1.622 53.441 52.037 -0.363 0.000 0.637 54 A CB -2.774 15.540 19.000 -1.142 0.000 0.827 54 A HN 0.553 nan 8.150 nan 0.000 0.450 55 P HA 0.158 nan 4.420 nan 0.000 0.264 55 P C 0.608 177.988 177.300 0.134 0.000 1.193 55 P CA 0.437 63.544 63.100 0.013 0.000 0.763 55 P CB 0.818 32.518 31.700 0.001 0.000 0.810 56 S N 2.045 117.933 115.700 0.314 0.000 2.387 56 S HA -0.161 4.205 4.470 -0.175 0.000 0.230 56 S C 1.889 176.610 174.600 0.201 0.000 1.035 56 S CA 1.294 59.740 58.200 0.409 0.000 1.014 56 S CB -0.817 62.758 63.200 0.624 0.000 0.836 56 S HN 0.441 nan 8.310 nan 0.000 0.466 57 V N 1.811 121.807 119.914 0.136 0.000 2.469 57 V HA -0.172 3.843 4.120 -0.175 0.000 0.251 57 V C 1.776 177.881 176.094 0.018 0.000 1.064 57 V CA 1.671 64.013 62.300 0.069 0.000 1.066 57 V CB -0.339 31.516 31.823 0.054 0.000 0.667 57 V HN 0.338 nan 8.190 nan 0.000 0.461 58 K N -0.028 120.370 120.400 -0.003 0.000 2.379 58 K HA 0.167 4.383 4.320 -0.175 0.000 0.194 58 K C 1.620 178.155 176.600 -0.109 0.000 1.031 58 K CA 1.006 57.263 56.287 -0.050 0.000 1.037 58 K CB 0.513 32.979 32.500 -0.056 0.000 0.824 58 K HN 0.746 nan 8.250 nan 0.000 0.516 59 S N -1.123 114.491 115.700 -0.143 0.000 3.799 59 S HA 0.040 4.405 4.470 -0.175 0.000 0.170 59 S C 1.621 176.002 174.600 -0.366 0.000 0.840 59 S CA -0.303 57.695 58.200 -0.336 0.000 1.025 59 S CB -0.616 62.259 63.200 -0.541 0.000 1.455 59 S HN 0.015 nan 8.310 nan 0.000 0.804 60 Y N 2.351 122.564 120.300 -0.146 0.000 2.384 60 Y HA 0.241 4.687 4.550 -0.173 0.000 0.289 60 Y C 1.909 177.706 175.900 -0.171 0.000 1.152 60 Y CA 0.772 58.695 58.100 -0.296 0.000 1.258 60 Y CB -0.562 37.466 38.460 -0.719 0.000 0.979 60 Y HN 0.246 nan 8.280 nan 0.000 0.549 61 L N -0.473 120.787 121.223 0.061 0.000 2.693 61 L HA 0.129 4.364 4.340 -0.175 0.000 0.235 61 L C 0.563 177.406 176.870 -0.046 0.000 1.127 61 L CA -0.118 54.741 54.840 0.032 0.000 0.914 61 L CB -0.018 42.112 42.059 0.119 0.000 1.193 61 L HN -0.003 nan 8.230 nan 0.000 0.502 62 N N 1.473 120.129 118.700 -0.073 0.000 2.663 62 N HA 0.152 4.787 4.740 -0.175 0.000 0.250 62 N C 1.018 176.493 175.510 -0.059 0.000 1.129 62 N CA 0.112 53.124 53.050 -0.063 0.000 0.995 62 N CB 0.476 38.916 38.487 -0.078 0.000 1.324 62 N HN 0.169 nan 8.380 nan 0.000 0.512 63 I N 3.898 124.455 120.570 -0.021 0.000 2.091 63 I HA -0.228 3.837 4.170 -0.175 0.000 0.239 63 I C -0.671 175.500 176.117 0.091 0.000 1.061 63 I CA 1.204 62.552 61.300 0.081 0.000 1.317 63 I CB -1.019 37.090 38.000 0.182 0.000 1.031 63 I HN 0.401 nan 8.210 nan 0.000 0.401 64 P HA -0.189 nan 4.420 nan 0.000 0.216 64 P C 1.442 178.750 177.300 0.013 0.000 1.150 64 P CA 1.928 65.049 63.100 0.036 0.000 0.837 64 P CB -0.065 31.647 31.700 0.020 0.000 0.786 65 A N -0.810 122.000 122.820 -0.017 0.000 1.902 65 A HA -0.170 4.046 4.320 -0.175 0.000 0.217 65 A C 2.196 179.750 177.584 -0.049 0.000 1.181 65 A CA 1.450 53.458 52.037 -0.049 0.000 0.623 65 A CB -1.589 17.358 19.000 -0.089 0.000 0.818 65 A HN 0.116 nan 8.150 nan 0.000 0.443 66 I N -0.002 120.549 120.570 -0.032 0.000 2.202 66 I HA -0.218 3.848 4.170 -0.175 0.000 0.242 66 I C 2.155 178.257 176.117 -0.024 0.000 1.091 66 I CA 0.828 62.119 61.300 -0.016 0.000 1.368 66 I CB -0.275 37.742 38.000 0.029 0.000 1.058 66 I HN 0.230 nan 8.210 nan 0.000 0.410 67 I N 0.248 120.824 120.570 0.011 0.000 2.226 67 I HA -0.294 3.771 4.170 -0.175 0.000 0.245 67 I C 2.796 178.908 176.117 -0.008 0.000 1.100 67 I CA 1.611 62.884 61.300 -0.046 0.000 1.374 67 I CB -1.442 36.586 38.000 0.048 0.000 1.057 67 I HN 0.256 nan 8.210 nan 0.000 0.413 68 S N 0.801 116.511 115.700 0.016 0.000 2.368 68 S HA -0.142 4.223 4.470 -0.175 0.000 0.225 68 S C 2.239 176.848 174.600 0.015 0.000 1.030 68 S CA 1.528 59.745 58.200 0.027 0.000 0.999 68 S CB -0.164 63.042 63.200 0.010 0.000 0.844 68 S HN 0.467 nan 8.310 nan 0.000 0.459 69 A N 1.248 124.055 122.820 -0.021 0.000 1.930 69 A HA 0.250 4.465 4.320 -0.175 0.000 0.217 69 A C 2.475 180.051 177.584 -0.012 0.000 1.175 69 A CA 1.782 53.803 52.037 -0.026 0.000 0.627 69 A CB -1.347 17.621 19.000 -0.053 0.000 0.815 69 A HN 0.792 nan 8.150 nan 0.000 0.443 70 A N -0.243 122.537 122.820 -0.067 0.000 1.930 70 A HA -0.150 4.066 4.320 -0.175 0.000 0.217 70 A C 1.918 179.617 177.584 0.192 0.000 1.175 70 A CA 1.660 53.639 52.037 -0.098 0.000 0.627 70 A CB -0.459 18.162 19.000 -0.632 0.000 0.815 70 A HN 0.633 nan 8.150 nan 0.000 0.443 71 E N -0.149 120.210 120.200 0.266 0.000 2.028 71 E HA -0.167 4.078 4.350 -0.175 0.000 0.191 71 E C 1.995 178.682 176.600 0.145 0.000 0.988 71 E CA 1.496 58.075 56.400 0.299 0.000 0.799 71 E CB -0.421 29.418 29.700 0.233 0.000 0.755 71 E HN 0.877 nan 8.360 nan 0.000 0.447 72 I N -0.286 120.337 120.570 0.089 0.000 2.361 72 I HA -0.164 3.901 4.170 -0.175 0.000 0.251 72 I C 2.339 178.486 176.117 0.050 0.000 1.133 72 I CA 1.672 63.004 61.300 0.053 0.000 1.413 72 I CB -0.642 37.375 38.000 0.030 0.000 1.073 72 I HN -0.015 nan 8.210 nan 0.000 0.424 73 T N -1.834 112.756 114.554 0.060 0.000 3.113 73 T HA 0.352 4.597 4.350 -0.175 0.000 0.256 73 T C 1.624 176.363 174.700 0.065 0.000 1.131 73 T CA 0.345 62.476 62.100 0.052 0.000 1.074 73 T CB -0.188 68.705 68.868 0.042 0.000 0.944 73 T HN 0.828 nan 8.240 nan 0.000 0.516 74 G N 1.363 110.217 108.800 0.090 0.000 2.160 74 G HA2 -0.028 3.827 3.960 -0.175 0.000 0.251 74 G HA3 -0.028 3.827 3.960 -0.175 0.000 0.251 74 G C 0.289 175.256 174.900 0.112 0.000 1.008 74 G CA -0.043 45.108 45.100 0.084 0.000 0.724 74 G HN 1.142 nan 8.290 nan 0.000 0.514 75 A N -0.875 122.051 122.820 0.176 0.000 2.386 75 A HA 0.737 4.952 4.320 -0.175 0.000 0.246 75 A C 1.676 179.442 177.584 0.304 0.000 1.089 75 A CA 0.860 53.014 52.037 0.194 0.000 0.790 75 A CB 0.833 19.923 19.000 0.150 0.000 1.042 75 A HN 1.629 nan 8.150 nan 0.000 0.497 76 V N -3.180 116.878 119.914 0.240 0.000 3.548 76 V HA 0.648 4.664 4.120 -0.175 0.000 0.279 76 V C 0.524 176.797 176.094 0.298 0.000 1.446 76 V CA 0.780 63.215 62.300 0.225 0.000 1.023 76 V CB -0.859 31.009 31.823 0.075 0.000 0.820 76 V HN 1.688 nan 8.190 nan 0.000 0.438 77 A N 0.207 123.162 122.820 0.225 0.000 2.587 77 A HA 0.894 5.109 4.320 -0.175 0.000 0.293 77 A C -1.301 176.304 177.584 0.034 0.000 1.087 77 A CA -0.649 51.463 52.037 0.125 0.000 0.692 77 A CB 1.822 20.852 19.000 0.050 0.000 1.291 77 A HN 0.307 nan 8.150 nan 0.000 0.407 78 I N 1.812 122.370 120.570 -0.020 0.000 2.478 78 I HA 0.289 4.354 4.170 -0.175 0.000 0.287 78 I C -0.910 175.160 176.117 -0.079 0.000 1.042 78 I CA -0.513 60.769 61.300 -0.030 0.000 1.067 78 I CB 1.906 39.892 38.000 -0.023 0.000 1.233 78 I HN 0.726 nan 8.210 nan 0.000 0.431 79 H N 8.724 127.724 119.070 -0.117 0.000 2.594 79 H HA 0.338 4.787 4.556 -0.179 0.000 0.304 79 H C -2.063 173.193 175.328 -0.120 0.000 1.068 79 H CA -2.215 53.728 56.048 -0.174 0.000 1.308 79 H CB 2.000 31.671 29.762 -0.151 0.000 1.409 79 H HN 0.331 nan 8.280 nan 0.000 0.460 80 P HA 0.101 nan 4.420 nan 0.000 0.251 80 P C 0.814 178.194 177.300 0.133 0.000 1.223 80 P CA 0.969 64.175 63.100 0.177 0.000 0.796 80 P CB 0.830 32.688 31.700 0.263 0.000 1.068 81 G N 1.011 109.949 108.800 0.231 0.000 2.550 81 G HA2 -0.249 3.606 3.960 -0.175 0.000 0.277 81 G HA3 -0.249 3.606 3.960 -0.175 0.000 0.277 81 G C -0.617 174.324 174.900 0.068 0.000 1.190 81 G CA 0.400 45.473 45.100 -0.046 0.000 0.971 81 G HN 0.442 nan 8.290 nan 0.000 0.559 82 Y N -1.084 119.266 120.300 0.084 0.000 2.598 82 Y HA 0.713 5.158 4.550 -0.176 0.000 0.340 82 Y C 1.013 176.965 175.900 0.088 0.000 1.038 82 Y CA -0.456 57.692 58.100 0.079 0.000 1.100 82 Y CB 0.844 39.335 38.460 0.052 0.000 1.281 82 Y HN 2.585 nan 8.280 nan 0.000 0.488 83 G N 1.231 110.215 108.800 0.306 0.000 2.601 83 G HA2 -0.242 3.613 3.960 -0.175 0.000 0.252 83 G HA3 -0.242 3.613 3.960 -0.175 0.000 0.252 83 G C 0.064 175.023 174.900 0.098 0.000 1.294 83 G CA 0.437 45.591 45.100 0.090 0.000 0.912 83 G HN 1.294 nan 8.290 nan 0.000 0.574 84 F N -1.920 118.050 119.950 0.033 0.000 2.944 84 F HA -0.319 4.103 4.527 -0.175 0.000 0.240 84 F C 2.330 178.119 175.800 -0.017 0.000 1.478 84 F CA 2.510 60.506 58.000 -0.007 0.000 1.867 84 F CB -1.278 37.689 39.000 -0.054 0.000 0.505 84 F HN 0.458 nan 8.300 nan 0.000 0.300 85 L N 0.358 121.674 121.223 0.155 0.000 2.667 85 L HA 0.118 4.353 4.340 -0.175 0.000 0.232 85 L C 1.984 179.000 176.870 0.243 0.000 1.138 85 L CA 0.631 55.486 54.840 0.024 0.000 0.921 85 L CB -0.329 41.414 42.059 -0.526 0.000 1.180 85 L HN 0.556 nan 8.230 nan 0.000 0.487 86 S N -0.079 115.781 115.700 0.267 0.000 2.383 86 S HA -0.202 4.163 4.470 -0.175 0.000 0.229 86 S C 1.357 176.164 174.600 0.345 0.000 1.030 86 S CA 1.182 59.584 58.200 0.338 0.000 1.002 86 S CB -0.165 63.179 63.200 0.239 0.000 0.829 86 S HN 0.560 nan 8.310 nan 0.000 0.467 87 E N 1.088 121.424 120.200 0.227 0.000 2.569 87 E HA 0.225 4.470 4.350 -0.175 0.000 0.205 87 E C -0.436 176.240 176.600 0.127 0.000 1.006 87 E CA -0.327 56.174 56.400 0.168 0.000 0.985 87 E CB 0.171 29.942 29.700 0.119 0.000 1.060 87 E HN 0.381 nan 8.360 nan 0.000 0.460 88 N N 1.209 120.000 118.700 0.153 0.000 2.469 88 N HA 0.117 4.752 4.740 -0.175 0.000 0.239 88 N C 0.588 176.143 175.510 0.076 0.000 1.053 88 N CA 0.026 53.146 53.050 0.117 0.000 0.937 88 N CB 1.241 39.809 38.487 0.135 0.000 1.163 88 N HN 0.082 nan 8.380 nan 0.000 0.509 89 A N 4.392 127.223 122.820 0.019 0.000 1.933 89 A HA -0.179 4.036 4.320 -0.175 0.000 0.218 89 A C 1.828 179.365 177.584 -0.077 0.000 1.175 89 A CA 1.175 53.180 52.037 -0.053 0.000 0.628 89 A CB -0.203 18.780 19.000 -0.029 0.000 0.814 89 A HN 0.667 nan 8.150 nan 0.000 0.444 90 N N -1.017 117.677 118.700 -0.010 0.000 2.166 90 N HA -0.122 4.513 4.740 -0.175 0.000 0.186 90 N C 1.389 176.905 175.510 0.010 0.000 1.019 90 N CA 1.404 54.453 53.050 -0.001 0.000 0.856 90 N CB -0.603 37.905 38.487 0.034 0.000 0.993 90 N HN 0.637 nan 8.380 nan 0.000 0.426 91 F N 1.433 121.318 119.950 -0.107 0.000 2.113 91 F HA -0.093 4.325 4.527 -0.182 0.000 0.297 91 F C 2.183 177.828 175.800 -0.258 0.000 1.103 91 F CA 1.311 59.244 58.000 -0.111 0.000 1.248 91 F CB -0.131 38.850 39.000 -0.032 0.000 0.999 91 F HN 0.031 nan 8.300 nan 0.000 0.475 92 A N -0.005 122.430 122.820 -0.642 0.000 1.908 92 A HA -0.274 3.941 4.320 -0.175 0.000 0.218 92 A C 2.149 179.349 177.584 -0.641 0.000 1.181 92 A CA 1.974 53.267 52.037 -1.239 0.000 0.627 92 A CB -1.060 17.124 19.000 -1.360 0.000 0.818 92 A HN 0.613 nan 8.150 nan 0.000 0.445 93 E N -0.731 119.248 120.200 -0.367 0.000 2.051 93 E HA -0.270 3.975 4.350 -0.175 0.000 0.192 93 E C 2.235 178.733 176.600 -0.171 0.000 0.991 93 E CA 1.411 57.686 56.400 -0.208 0.000 0.799 93 E CB -0.185 29.437 29.700 -0.129 0.000 0.748 93 E HN 0.752 nan 8.360 nan 0.000 0.449 94 Q N -0.040 119.657 119.800 -0.172 0.000 2.119 94 Q HA -0.137 4.098 4.340 -0.175 0.000 0.201 94 Q C 2.224 178.151 176.000 -0.121 0.000 0.972 94 Q CA 1.440 57.178 55.803 -0.109 0.000 0.847 94 Q CB 0.180 28.889 28.738 -0.048 0.000 0.903 94 Q HN 0.223 nan 8.270 nan 0.000 0.433 95 V N 1.212 120.955 119.914 -0.285 0.000 2.287 95 V HA -0.288 3.727 4.120 -0.175 0.000 0.248 95 V C 2.003 178.122 176.094 0.042 0.000 1.053 95 V CA 2.216 64.404 62.300 -0.186 0.000 1.027 95 V CB -0.502 31.102 31.823 -0.366 0.000 0.646 95 V HN 0.415 nan 8.190 nan 0.000 0.447 96 E N -0.060 120.114 120.200 -0.044 0.000 2.072 96 E HA -0.195 4.050 4.350 -0.175 0.000 0.190 96 E C 2.594 179.187 176.600 -0.013 0.000 0.982 96 E CA 1.408 57.802 56.400 -0.010 0.000 0.803 96 E CB -0.267 29.404 29.700 -0.048 0.000 0.755 96 E HN 0.630 nan 8.360 nan 0.000 0.453 97 R N 1.005 121.488 120.500 -0.029 0.000 2.120 97 R HA -0.060 4.175 4.340 -0.175 0.000 0.234 97 R C 2.123 178.420 176.300 -0.005 0.000 1.123 97 R CA 1.707 57.794 56.100 -0.022 0.000 0.975 97 R CB -1.329 28.956 30.300 -0.025 0.000 0.866 97 R HN 0.005 nan 8.270 nan 0.000 0.446 98 S N -0.925 114.802 115.700 0.044 0.000 2.603 98 S HA 0.291 4.656 4.470 -0.175 0.000 0.229 98 S C 1.576 176.124 174.600 -0.087 0.000 0.972 98 S CA 0.665 58.912 58.200 0.078 0.000 0.935 98 S CB 0.155 63.528 63.200 0.288 0.000 0.769 98 S HN 1.301 nan 8.310 nan 0.000 0.536 99 G N 0.569 109.314 108.800 -0.092 0.000 2.141 99 G HA2 -0.241 3.614 3.960 -0.175 0.000 0.242 99 G HA3 -0.241 3.614 3.960 -0.175 0.000 0.242 99 G C -0.044 174.686 174.900 -0.284 0.000 0.982 99 G CA -0.297 44.680 45.100 -0.206 0.000 0.662 99 G HN 0.434 nan 8.290 nan 0.000 0.527 100 F N -0.143 119.788 119.950 -0.032 0.000 2.408 100 F HA 0.717 5.140 4.527 -0.175 0.000 0.325 100 F C 1.150 176.939 175.800 -0.018 0.000 1.082 100 F CA -1.180 56.806 58.000 -0.022 0.000 1.032 100 F CB 0.933 39.920 39.000 -0.022 0.000 1.259 100 F HN -0.068 nan 8.300 nan 0.000 0.503 101 I N 1.929 122.619 120.570 0.201 0.000 2.395 101 I HA 0.104 4.169 4.170 -0.175 0.000 0.289 101 I C -0.690 175.495 176.117 0.114 0.000 1.023 101 I CA -0.323 61.042 61.300 0.108 0.000 1.350 101 I CB 0.758 38.786 38.000 0.047 0.000 1.409 101 I HN 0.410 nan 8.210 nan 0.000 0.507 102 F N 7.641 127.553 119.950 -0.063 0.000 2.404 102 F HA 0.436 4.850 4.527 -0.188 0.000 0.358 102 F C 0.300 176.026 175.800 -0.124 0.000 1.120 102 F CA -0.564 57.367 58.000 -0.115 0.000 1.144 102 F CB 0.593 39.502 39.000 -0.153 0.000 1.133 102 F HN 0.282 nan 8.300 nan 0.000 0.495 103 I N 7.381 127.547 120.570 -0.674 0.000 2.366 103 I HA 0.329 4.394 4.170 -0.175 0.000 0.302 103 I C 0.661 176.255 176.117 -0.872 0.000 1.194 103 I CA 0.448 61.359 61.300 -0.649 0.000 1.667 103 I CB -1.085 36.542 38.000 -0.622 0.000 1.501 103 I HN 0.795 nan 8.210 nan 0.000 0.776 104 G N 5.826 114.289 108.800 -0.560 0.000 2.341 104 G HA2 0.354 4.209 3.960 -0.175 0.000 0.299 104 G HA3 0.354 4.209 3.960 -0.175 0.000 0.299 104 G C -3.286 171.600 174.900 -0.022 0.000 1.274 104 G CA -0.657 44.273 45.100 -0.284 0.000 0.853 104 G HN 0.080 nan 8.290 nan 0.000 0.493 105 P HA 0.359 nan 4.420 nan 0.000 0.282 105 P C -0.660 176.633 177.300 -0.011 0.000 1.287 105 P CA -0.512 62.477 63.100 -0.184 0.000 0.792 105 P CB 0.606 32.051 31.700 -0.424 0.000 1.163 106 K N -0.157 120.197 120.400 -0.077 0.000 2.319 106 K HA 0.208 4.423 4.320 -0.175 0.000 0.265 106 K C 1.495 178.050 176.600 -0.076 0.000 1.000 106 K CA -0.040 56.210 56.287 -0.062 0.000 0.943 106 K CB -0.025 32.444 32.500 -0.053 0.000 0.950 106 K HN 0.471 nan 8.250 nan 0.000 0.485 107 A N 2.955 125.702 122.820 -0.123 0.000 1.986 107 A HA -0.224 3.991 4.320 -0.175 0.000 0.220 107 A C 1.790 179.339 177.584 -0.059 0.000 1.171 107 A CA 1.836 53.795 52.037 -0.130 0.000 0.640 107 A CB -0.337 18.572 19.000 -0.152 0.000 0.811 107 A HN 0.797 nan 8.150 nan 0.000 0.451 108 E N -0.561 119.616 120.200 -0.039 0.000 2.106 108 E HA -0.082 4.164 4.350 -0.175 0.000 0.192 108 E C 2.043 178.650 176.600 0.012 0.000 0.984 108 E CA 1.672 58.065 56.400 -0.012 0.000 0.806 108 E CB -0.499 29.195 29.700 -0.009 0.000 0.750 108 E HN 0.631 nan 8.360 nan 0.000 0.458 109 T N 0.796 115.362 114.554 0.019 0.000 2.857 109 T HA -0.030 4.215 4.350 -0.175 0.000 0.266 109 T C 1.948 176.700 174.700 0.086 0.000 1.048 109 T CA 0.779 62.920 62.100 0.068 0.000 1.139 109 T CB -0.189 68.726 68.868 0.079 0.000 0.874 109 T HN 0.087 nan 8.240 nan 0.000 0.455 110 I N 0.837 121.442 120.570 0.058 0.000 2.179 110 I HA -0.196 3.869 4.170 -0.175 0.000 0.242 110 I C 2.900 179.047 176.117 0.051 0.000 1.088 110 I CA 1.379 62.720 61.300 0.067 0.000 1.357 110 I CB -0.375 37.651 38.000 0.043 0.000 1.051 110 I HN 0.141 nan 8.210 nan 0.000 0.409 111 R N 0.329 120.847 120.500 0.030 0.000 2.070 111 R HA -0.187 4.048 4.340 -0.175 0.000 0.233 111 R C 2.353 178.675 176.300 0.037 0.000 1.137 111 R CA 1.397 57.513 56.100 0.026 0.000 0.945 111 R CB -0.638 29.669 30.300 0.012 0.000 0.845 111 R HN 0.208 nan 8.270 nan 0.000 0.430 112 L N 0.666 121.914 121.223 0.042 0.000 1.990 112 L HA -0.217 4.018 4.340 -0.175 0.000 0.213 112 L C 2.053 178.959 176.870 0.060 0.000 1.072 112 L CA 1.913 56.781 54.840 0.048 0.000 0.755 112 L CB -0.227 41.863 42.059 0.051 0.000 0.889 112 L HN 0.164 nan 8.230 nan 0.000 0.432 113 M N -1.010 118.633 119.600 0.072 0.000 2.506 113 M HA 0.124 4.499 4.480 -0.175 0.000 0.260 113 M C 2.122 178.465 176.300 0.072 0.000 1.104 113 M CA 1.053 56.402 55.300 0.082 0.000 1.112 113 M CB -1.863 30.780 32.600 0.072 0.000 1.401 113 M HN 0.397 nan 8.290 nan 0.000 0.473 114 G N -0.184 108.651 108.800 0.058 0.000 2.650 114 G HA2 -0.103 3.752 3.960 -0.175 0.000 0.214 114 G HA3 -0.103 3.752 3.960 -0.175 0.000 0.214 114 G C -0.047 174.877 174.900 0.039 0.000 1.136 114 G CA 0.143 45.270 45.100 0.045 0.000 0.789 114 G HN 0.438 nan 8.290 nan 0.000 0.536 115 D N -0.848 119.580 120.400 0.046 0.000 2.414 115 D HA 0.508 5.043 4.640 -0.175 0.000 0.232 115 D C 1.483 177.819 176.300 0.059 0.000 1.070 115 D CA 0.088 54.114 54.000 0.043 0.000 0.839 115 D CB 1.093 41.915 40.800 0.036 0.000 1.079 115 D HN 0.037 nan 8.370 nan 0.000 0.521 116 K N 2.195 122.629 120.400 0.056 0.000 2.089 116 K HA -0.151 4.064 4.320 -0.175 0.000 0.210 116 K C 1.841 178.494 176.600 0.089 0.000 1.048 116 K CA 2.133 58.467 56.287 0.077 0.000 0.926 116 K CB -1.190 31.338 32.500 0.047 0.000 0.714 116 K HN 0.407 nan 8.250 nan 0.000 0.448 117 V N 1.897 121.848 119.914 0.062 0.000 2.223 117 V HA -0.300 3.715 4.120 -0.175 0.000 0.244 117 V C 2.923 179.050 176.094 0.056 0.000 1.045 117 V CA 2.699 65.032 62.300 0.055 0.000 1.000 117 V CB -0.570 31.276 31.823 0.038 0.000 0.635 117 V HN 0.845 nan 8.190 nan 0.000 0.445 118 S N 0.859 116.588 115.700 0.049 0.000 2.402 118 S HA -0.101 4.264 4.470 -0.175 0.000 0.229 118 S C 2.069 176.697 174.600 0.048 0.000 1.021 118 S CA 1.240 59.465 58.200 0.042 0.000 0.974 118 S CB -0.555 62.667 63.200 0.036 0.000 0.800 118 S HN 0.582 nan 8.310 nan 0.000 0.484 119 A N 2.275 125.141 122.820 0.077 0.000 1.858 119 A HA 0.073 4.288 4.320 -0.175 0.000 0.216 119 A C 2.229 179.850 177.584 0.063 0.000 1.190 119 A CA 1.514 53.612 52.037 0.102 0.000 0.617 119 A CB -0.936 18.187 19.000 0.205 0.000 0.827 119 A HN 0.528 nan 8.150 nan 0.000 0.443 120 I N -0.164 120.488 120.570 0.137 0.000 2.208 120 I HA -0.299 3.766 4.170 -0.175 0.000 0.245 120 I C 2.940 179.070 176.117 0.021 0.000 1.097 120 I CA 1.101 62.470 61.300 0.114 0.000 1.363 120 I CB -0.246 37.862 38.000 0.180 0.000 1.051 120 I HN 0.370 nan 8.210 nan 0.000 0.413 121 A N 0.516 123.352 122.820 0.027 0.000 1.902 121 A HA -0.152 4.063 4.320 -0.175 0.000 0.217 121 A C 2.523 180.097 177.584 -0.017 0.000 1.181 121 A CA 1.786 53.829 52.037 0.010 0.000 0.623 121 A CB -0.825 18.186 19.000 0.019 0.000 0.818 121 A HN 0.430 nan 8.150 nan 0.000 0.443 122 A N -0.937 121.867 122.820 -0.027 0.000 1.930 122 A HA -0.087 4.128 4.320 -0.175 0.000 0.217 122 A C 2.156 179.683 177.584 -0.095 0.000 1.175 122 A CA 1.889 53.901 52.037 -0.042 0.000 0.627 122 A CB -0.431 18.556 19.000 -0.021 0.000 0.815 122 A HN 0.430 nan 8.150 nan 0.000 0.443 123 M N -0.342 119.149 119.600 -0.182 0.000 2.156 123 M HA -0.054 4.321 4.480 -0.175 0.000 0.264 123 M C 1.923 178.128 176.300 -0.158 0.000 1.067 123 M CA 1.453 56.582 55.300 -0.285 0.000 1.131 123 M CB -1.189 31.016 32.600 -0.658 0.000 1.368 123 M HN 0.382 nan 8.290 nan 0.000 0.416 124 K N 0.230 120.578 120.400 -0.085 0.000 2.057 124 K HA -0.172 4.043 4.320 -0.175 0.000 0.207 124 K C 2.167 178.744 176.600 -0.038 0.000 1.049 124 K CA 1.275 57.542 56.287 -0.033 0.000 0.931 124 K CB -0.130 32.371 32.500 0.002 0.000 0.714 124 K HN 0.232 nan 8.250 nan 0.000 0.440 125 K N 0.512 120.888 120.400 -0.041 0.000 2.057 125 K HA -0.109 4.106 4.320 -0.175 0.000 0.207 125 K C 1.993 178.563 176.600 -0.049 0.000 1.049 125 K CA 1.290 57.556 56.287 -0.034 0.000 0.931 125 K CB -0.065 32.419 32.500 -0.026 0.000 0.714 125 K HN 0.131 nan 8.250 nan 0.000 0.440 126 A N -0.099 122.677 122.820 -0.072 0.000 2.119 126 A HA 0.080 4.295 4.320 -0.175 0.000 0.217 126 A C 1.366 178.882 177.584 -0.113 0.000 1.153 126 A CA 1.315 53.297 52.037 -0.091 0.000 0.692 126 A CB -0.388 18.544 19.000 -0.113 0.000 0.799 126 A HN 0.575 nan 8.150 nan 0.000 0.458 127 G N -1.968 106.770 108.800 -0.104 0.000 2.134 127 G HA2 -0.144 3.711 3.960 -0.175 0.000 0.209 127 G HA3 -0.144 3.711 3.960 -0.175 0.000 0.209 127 G C 0.022 174.843 174.900 -0.132 0.000 0.993 127 G CA -0.013 45.025 45.100 -0.103 0.000 0.669 127 G HN 0.770 nan 8.290 nan 0.000 0.519 128 V N 2.955 122.784 119.914 -0.143 0.000 2.432 128 V HA 0.401 4.416 4.120 -0.175 0.000 0.271 128 V C -1.130 174.973 176.094 0.016 0.000 1.046 128 V CA -1.306 60.923 62.300 -0.118 0.000 0.945 128 V CB 1.269 32.964 31.823 -0.214 0.000 0.992 128 V HN 0.271 nan 8.190 nan 0.000 0.471 129 P HA 0.146 nan 4.420 nan 0.000 0.267 129 P C -0.528 176.946 177.300 0.290 0.000 1.205 129 P CA -0.001 63.191 63.100 0.153 0.000 0.765 129 P CB 0.577 32.342 31.700 0.109 0.000 0.828 130 C N 2.454 121.913 119.300 0.265 0.000 2.630 130 C HA 0.355 4.710 4.460 -0.175 0.000 0.346 130 C C 0.518 175.748 174.990 0.400 0.000 1.245 130 C CA -0.679 58.548 59.018 0.348 0.000 1.804 130 C CB 1.879 29.771 27.740 0.253 0.000 2.279 130 C HN 0.356 nan 8.230 nan 0.000 0.498 131 V N 3.947 124.081 119.914 0.367 0.000 2.450 131 V HA 0.121 4.137 4.120 -0.175 0.000 0.281 131 V C -1.436 174.770 176.094 0.187 0.000 1.019 131 V CA -0.232 62.230 62.300 0.270 0.000 1.062 131 V CB -0.446 31.450 31.823 0.121 0.000 0.979 131 V HN 0.793 nan 8.190 nan 0.000 0.477 203 Y N 3.950 124.197 120.300 -0.088 0.000 2.353 203 Y HA 0.596 5.041 4.550 -0.175 0.000 0.340 203 Y C -0.547 175.292 175.900 -0.102 0.000 0.972 203 Y CA -0.878 57.178 58.100 -0.074 0.000 1.157 203 Y CB 0.496 38.931 38.460 -0.042 0.000 1.157 203 Y HN 0.428 nan 8.280 nan 0.000 0.495 204 L N 4.631 125.789 121.223 -0.108 0.000 2.360 204 L HA 0.304 4.539 4.340 -0.175 0.000 0.265 204 L C 0.627 177.502 176.870 0.008 0.000 1.066 204 L CA -0.524 54.254 54.840 -0.105 0.000 0.929 204 L CB 0.980 42.931 42.059 -0.181 0.000 1.306 204 L HN 0.798 nan 8.230 nan 0.000 0.434 205 E N 1.644 121.857 120.200 0.022 0.000 2.047 205 E HA -0.094 4.151 4.350 -0.175 0.000 0.191 205 E C 0.202 176.910 176.600 0.179 0.000 0.987 205 E CA 1.289 57.732 56.400 0.072 0.000 0.799 205 E CB 0.109 29.820 29.700 0.020 0.000 0.752 205 E HN 0.648 nan 8.360 nan 0.000 0.449 206 N N 1.504 120.278 118.700 0.123 0.000 2.818 206 N HA 0.167 4.802 4.740 -0.175 0.000 0.301 206 N C -2.642 172.909 175.510 0.069 0.000 1.821 206 N CA -0.859 52.282 53.050 0.152 0.000 0.930 206 N CB 1.362 39.921 38.487 0.120 0.000 1.263 206 N HN 0.060 nan 8.380 nan 0.000 0.487 207 P HA 0.298 nan 4.420 nan 0.000 0.281 207 P C -0.607 176.726 177.300 0.055 0.000 1.264 207 P CA -0.445 62.676 63.100 0.034 0.000 0.824 207 P CB 1.589 33.316 31.700 0.046 0.000 1.092 208 R N -0.165 120.414 120.500 0.132 0.000 2.540 208 R HA 0.361 4.596 4.340 -0.175 0.000 0.287 208 R C 0.019 176.458 176.300 0.231 0.000 0.980 208 R CA -0.682 55.531 56.100 0.187 0.000 0.966 208 R CB 0.645 31.100 30.300 0.259 0.000 1.106 208 R HN 0.619 nan 8.270 nan 0.000 0.480 209 H N 1.749 120.902 119.070 0.137 0.000 2.782 209 H HA 0.310 4.747 4.556 -0.197 0.000 0.285 209 H C -1.092 174.343 175.328 0.178 0.000 1.093 209 H CA -0.338 55.801 56.048 0.152 0.000 1.410 209 H CB 0.526 30.346 29.762 0.097 0.000 1.439 209 H HN 0.118 nan 8.280 nan 0.000 0.469 210 V N 6.395 126.349 119.914 0.067 0.000 2.540 210 V HA 0.276 4.291 4.120 -0.175 0.000 0.302 210 V C -0.559 175.646 176.094 0.185 0.000 1.035 210 V CA -0.798 61.606 62.300 0.173 0.000 0.873 210 V CB 1.547 33.471 31.823 0.168 0.000 0.992 210 V HN 0.933 nan 8.190 nan 0.000 0.428 211 E N 4.934 125.262 120.200 0.213 0.000 2.317 211 E HA 0.664 4.909 4.350 -0.175 0.000 0.270 211 E C -1.654 175.090 176.600 0.240 0.000 0.885 211 E CA -0.992 55.558 56.400 0.250 0.000 0.760 211 E CB 2.571 32.402 29.700 0.218 0.000 1.227 211 E HN 0.354 nan 8.360 nan 0.000 0.434 212 I N 2.342 123.092 120.570 0.299 0.000 2.321 212 I HA 0.179 4.244 4.170 -0.175 0.000 0.291 212 I C -0.048 176.215 176.117 0.242 0.000 0.998 212 I CA -0.709 60.732 61.300 0.235 0.000 1.227 212 I CB 0.916 39.039 38.000 0.206 0.000 1.368 212 I HN 0.704 nan 8.210 nan 0.000 0.466 213 Q N 6.342 126.253 119.800 0.185 0.000 2.286 213 Q HA 0.509 4.744 4.340 -0.175 0.000 0.257 213 Q C -0.849 175.260 176.000 0.183 0.000 0.941 213 Q CA -0.203 55.697 55.803 0.162 0.000 0.912 213 Q CB 1.225 30.040 28.738 0.130 0.000 1.192 213 Q HN 0.545 nan 8.270 nan 0.000 0.410 214 V N 1.785 121.799 119.914 0.167 0.000 3.001 214 V HA 0.761 4.776 4.120 -0.175 0.000 0.314 214 V C -1.037 175.144 176.094 0.145 0.000 1.099 214 V CA -1.053 61.352 62.300 0.175 0.000 0.989 214 V CB 2.069 34.035 31.823 0.239 0.000 1.040 214 V HN 0.745 nan 8.190 nan 0.000 0.434 215 L N 2.492 123.800 121.223 0.141 0.000 2.439 215 L HA 0.902 5.138 4.340 -0.175 0.000 0.270 215 L C -0.251 176.704 176.870 0.141 0.000 0.972 215 L CA -0.559 54.359 54.840 0.129 0.000 0.836 215 L CB 1.939 44.041 42.059 0.072 0.000 1.255 215 L HN 1.097 nan 8.230 nan 0.000 0.404 216 A N 1.152 124.078 122.820 0.177 0.000 2.393 216 A HA 0.574 4.789 4.320 -0.175 0.000 0.306 216 A C -0.215 177.414 177.584 0.076 0.000 1.050 216 A CA -0.604 51.523 52.037 0.150 0.000 0.724 216 A CB 1.227 20.378 19.000 0.252 0.000 1.248 216 A HN 0.799 nan 8.150 nan 0.000 0.424 217 D N 0.978 121.403 120.400 0.043 0.000 2.349 217 D HA 0.245 4.780 4.640 -0.175 0.000 0.215 217 D C 1.174 177.471 176.300 -0.006 0.000 1.016 217 D CA 0.913 54.919 54.000 0.010 0.000 0.870 217 D CB -0.041 40.763 40.800 0.007 0.000 0.917 217 D HN 1.580 nan 8.370 nan 0.000 0.524 218 G N 0.262 109.064 108.800 0.005 0.000 2.155 218 G HA2 -0.363 3.492 3.960 -0.175 0.000 0.257 218 G HA3 -0.363 3.492 3.960 -0.175 0.000 0.257 218 G C 0.696 175.595 174.900 -0.001 0.000 0.983 218 G CA 0.489 45.584 45.100 -0.009 0.000 0.676 218 G HN 0.483 nan 8.290 nan 0.000 0.528 219 Q N -1.288 118.516 119.800 0.006 0.000 2.171 219 Q HA 0.441 4.676 4.340 -0.175 0.000 0.218 219 Q C 1.755 177.761 176.000 0.010 0.000 0.822 219 Q CA 0.504 56.309 55.803 0.005 0.000 0.987 219 Q CB 1.141 29.880 28.738 0.001 0.000 1.144 219 Q HN 1.368 nan 8.270 nan 0.000 0.494 220 G N 1.078 109.889 108.800 0.019 0.000 2.231 220 G HA2 -0.171 3.684 3.960 -0.175 0.000 0.206 220 G HA3 -0.171 3.684 3.960 -0.175 0.000 0.206 220 G C -0.098 174.817 174.900 0.026 0.000 0.996 220 G CA -0.580 44.533 45.100 0.022 0.000 0.645 220 G HN 0.215 nan 8.290 nan 0.000 0.498 221 N N 1.108 119.824 118.700 0.027 0.000 2.456 221 N HA 0.694 5.329 4.740 -0.175 0.000 0.288 221 N C -0.197 175.341 175.510 0.046 0.000 1.059 221 N CA 0.662 53.728 53.050 0.026 0.000 0.946 221 N CB 1.884 40.380 38.487 0.015 0.000 1.150 221 N HN 0.970 nan 8.380 nan 0.000 0.479 222 A N 1.778 124.627 122.820 0.048 0.000 2.488 222 A HA 0.626 4.841 4.320 -0.175 0.000 0.295 222 A C -0.640 176.979 177.584 0.059 0.000 1.045 222 A CA -0.767 51.315 52.037 0.075 0.000 0.703 222 A CB 0.837 19.898 19.000 0.102 0.000 1.271 222 A HN 0.686 nan 8.150 nan 0.000 0.400 223 I N -0.494 120.109 120.570 0.055 0.000 2.785 223 I HA 0.877 4.942 4.170 -0.175 0.000 0.302 223 I C -0.813 175.346 176.117 0.071 0.000 1.069 223 I CA -1.210 60.091 61.300 0.001 0.000 1.045 223 I CB 2.017 39.964 38.000 -0.087 0.000 1.236 223 I HN 0.716 nan 8.210 nan 0.000 0.429 224 Y N 3.150 123.443 120.300 -0.011 0.000 2.360 224 Y HA 0.792 5.234 4.550 -0.180 0.000 0.337 224 Y C -1.142 174.753 175.900 -0.008 0.000 1.039 224 Y CA -1.565 56.532 58.100 -0.006 0.000 1.109 224 Y CB 1.236 39.669 38.460 -0.045 0.000 1.201 224 Y HN 0.469 nan 8.280 nan 0.000 0.458 225 L N 5.052 126.342 121.223 0.110 0.000 2.709 225 L HA 0.678 4.913 4.340 -0.175 0.000 0.236 225 L C 0.613 177.543 176.870 0.100 0.000 1.266 225 L CA 0.190 55.052 54.840 0.037 0.000 0.987 225 L CB -0.077 42.002 42.059 0.032 0.000 1.306 225 L HN 1.155 nan 8.230 nan 0.000 0.467 226 A N 0.734 123.653 122.820 0.165 0.000 6.069 226 A HA -0.122 4.093 4.320 -0.175 0.000 0.278 226 A C 0.387 178.038 177.584 0.111 0.000 2.017 226 A CA 1.325 53.450 52.037 0.146 0.000 0.717 226 A CB -0.636 18.412 19.000 0.080 0.000 1.159 226 A HN 0.650 nan 8.150 nan 0.000 0.378 227 E N 0.308 120.550 120.200 0.069 0.000 2.423 227 E HA 0.816 5.061 4.350 -0.175 0.000 0.269 227 E C -0.620 176.019 176.600 0.064 0.000 0.948 227 E CA -0.883 55.559 56.400 0.069 0.000 0.802 227 E CB 1.273 30.997 29.700 0.040 0.000 1.339 227 E HN 0.803 nan 8.360 nan 0.000 0.445 228 R N 0.117 120.676 120.500 0.097 0.000 2.744 228 R HA 0.377 4.612 4.340 -0.175 0.000 0.279 228 R C -1.096 175.290 176.300 0.143 0.000 0.977 228 R CA -0.839 55.320 56.100 0.097 0.000 0.906 228 R CB 1.661 32.026 30.300 0.109 0.000 1.197 228 R HN 0.535 nan 8.270 nan 0.000 0.463 229 D N 1.768 122.247 120.400 0.132 0.000 2.349 229 D HA 0.215 4.750 4.640 -0.175 0.000 0.232 229 D C -0.526 175.883 176.300 0.180 0.000 1.071 229 D CA -0.370 53.734 54.000 0.173 0.000 0.832 229 D CB 1.242 42.124 40.800 0.136 0.000 1.086 229 D HN 0.579 nan 8.370 nan 0.000 0.504 230 C N 3.024 122.456 119.300 0.219 0.000 2.751 230 C HA 0.224 4.579 4.460 -0.175 0.000 0.248 230 C C 1.869 176.862 174.990 0.005 0.000 1.710 230 C CA -0.538 58.510 59.018 0.049 0.000 1.676 230 C CB -1.185 26.482 27.740 -0.121 0.000 3.106 230 C HN 0.520 nan 8.230 nan 0.000 0.502 231 S N 0.983 116.757 115.700 0.123 0.000 2.423 231 S HA 0.024 4.389 4.470 -0.175 0.000 0.231 231 S C 1.087 175.730 174.600 0.073 0.000 1.014 231 S CA 0.951 59.221 58.200 0.117 0.000 0.965 231 S CB -0.120 63.169 63.200 0.148 0.000 0.785 231 S HN 0.601 nan 8.310 nan 0.000 0.495 232 M N 2.923 122.571 119.600 0.080 0.000 2.350 232 M HA 0.259 4.634 4.480 -0.175 0.000 0.338 232 M C -0.220 176.069 176.300 -0.017 0.000 1.559 232 M CA 0.940 56.274 55.300 0.057 0.000 1.217 232 M CB -0.633 31.990 32.600 0.039 0.000 1.808 232 M HN 0.293 nan 8.290 nan 0.000 0.458 233 Q N 1.724 121.500 119.800 -0.039 0.000 2.421 233 Q HA 0.621 4.856 4.340 -0.175 0.000 0.280 233 Q C -0.775 175.140 176.000 -0.142 0.000 1.085 233 Q CA -0.886 54.858 55.803 -0.097 0.000 0.807 233 Q CB 3.552 32.227 28.738 -0.104 0.000 1.405 233 Q HN 0.534 nan 8.270 nan 0.000 0.419 234 R N 1.164 121.548 120.500 -0.193 0.000 2.502 234 R HA 0.366 4.601 4.340 -0.175 0.000 0.300 234 R C -0.817 175.327 176.300 -0.261 0.000 0.984 234 R CA -0.342 55.596 56.100 -0.269 0.000 0.882 234 R CB 0.817 30.876 30.300 -0.401 0.000 1.180 234 R HN 0.723 nan 8.270 nan 0.000 0.444 235 R N 3.897 124.224 120.500 -0.288 0.000 3.405 235 R HA -0.211 4.025 4.340 -0.175 0.000 0.258 235 R C -0.487 175.722 176.300 -0.152 0.000 1.030 235 R CA 1.163 57.121 56.100 -0.237 0.000 0.691 235 R CB -1.759 28.464 30.300 -0.128 0.000 1.093 235 R HN 0.952 nan 8.270 nan 0.000 0.448 236 H N -3.300 115.732 119.070 -0.063 0.000 3.179 236 H HA -0.172 4.278 4.556 -0.176 0.000 0.250 236 H C -0.224 175.054 175.328 -0.083 0.000 1.142 236 H CA 1.437 57.450 56.048 -0.058 0.000 1.165 236 H CB -0.749 28.991 29.762 -0.037 0.000 1.253 236 H HN 0.436 nan 8.280 nan 0.000 0.325 237 Q N 1.517 121.285 119.800 -0.053 0.000 2.290 237 Q HA 0.349 4.584 4.340 -0.175 0.000 0.259 237 Q C 0.413 176.352 176.000 -0.103 0.000 0.941 237 Q CA -0.481 55.278 55.803 -0.074 0.000 0.912 237 Q CB 1.733 30.425 28.738 -0.077 0.000 1.244 237 Q HN 0.291 nan 8.270 nan 0.000 0.441 238 K N 1.049 121.381 120.400 -0.113 0.000 2.401 238 K HA 0.106 4.321 4.320 -0.175 0.000 0.278 238 K C 0.698 177.246 176.600 -0.086 0.000 1.018 238 K CA -0.107 56.108 56.287 -0.118 0.000 0.981 238 K CB 0.857 33.268 32.500 -0.148 0.000 0.933 238 K HN 0.289 nan 8.250 nan 0.000 0.477 239 V N 2.217 122.089 119.914 -0.069 0.000 3.013 239 V HA 0.040 4.055 4.120 -0.175 0.000 0.238 239 V C 0.144 176.216 176.094 -0.038 0.000 1.161 239 V CA 0.234 62.505 62.300 -0.048 0.000 1.170 239 V CB 0.954 32.745 31.823 -0.052 0.000 0.917 239 V HN 0.448 nan 8.190 nan 0.000 0.478 240 V N 0.914 120.804 119.914 -0.040 0.000 2.656 240 V HA 0.606 4.622 4.120 -0.175 0.000 0.307 240 V C -1.100 175.008 176.094 0.024 0.000 1.051 240 V CA -0.561 61.724 62.300 -0.025 0.000 0.893 240 V CB 2.055 33.816 31.823 -0.105 0.000 0.999 240 V HN 0.453 nan 8.190 nan 0.000 0.426 241 E N 2.439 122.669 120.200 0.050 0.000 2.343 241 E HA 0.738 4.983 4.350 -0.175 0.000 0.270 241 E C -1.094 175.573 176.600 0.112 0.000 0.895 241 E CA -0.830 55.611 56.400 0.070 0.000 0.767 241 E CB 2.579 32.295 29.700 0.026 0.000 1.248 241 E HN 0.867 nan 8.360 nan 0.000 0.440 242 E N 0.156 120.426 120.200 0.117 0.000 2.390 242 E HA 0.843 5.088 4.350 -0.175 0.000 0.277 242 E C -1.618 174.974 176.600 -0.013 0.000 0.939 242 E CA -1.458 55.001 56.400 0.098 0.000 0.769 242 E CB 1.874 31.721 29.700 0.245 0.000 1.251 242 E HN 0.443 nan 8.360 nan 0.000 0.450 243 A N 2.219 124.925 122.820 -0.190 0.000 2.427 243 A HA 0.665 4.880 4.320 -0.175 0.000 0.298 243 A C -2.776 174.483 177.584 -0.543 0.000 1.036 243 A CA -1.529 50.371 52.037 -0.229 0.000 0.701 243 A CB 1.575 20.527 19.000 -0.079 0.000 1.250 243 A HN 0.529 nan 8.150 nan 0.000 0.412 244 P HA 0.402 nan 4.420 nan 0.000 0.275 244 P C -0.047 177.214 177.300 -0.066 0.000 1.266 244 P CA -0.107 62.917 63.100 -0.128 0.000 0.793 244 P CB 0.808 32.489 31.700 -0.032 0.000 1.074 245 A N 1.263 124.081 122.820 -0.003 0.000 2.409 245 A HA 0.443 4.659 4.320 -0.175 0.000 0.267 245 A C -2.127 175.473 177.584 0.027 0.000 1.127 245 A CA -1.438 50.612 52.037 0.022 0.000 0.795 245 A CB -1.335 17.654 19.000 -0.018 0.000 1.061 245 A HN 0.363 nan 8.150 nan 0.000 0.502 246 P HA 0.236 nan 4.420 nan 0.000 0.265 246 P C 1.130 178.418 177.300 -0.020 0.000 1.193 246 P CA 1.773 64.874 63.100 0.002 0.000 0.765 246 P CB 0.669 32.330 31.700 -0.064 0.000 0.823 247 G N 2.448 111.234 108.800 -0.022 0.000 2.205 247 G HA2 -0.214 3.641 3.960 -0.175 0.000 0.261 247 G HA3 -0.214 3.641 3.960 -0.175 0.000 0.261 247 G C 0.173 175.071 174.900 -0.003 0.000 0.980 247 G CA -0.463 44.636 45.100 -0.001 0.000 0.632 247 G HN 0.486 nan 8.290 nan 0.000 0.533 248 I N 3.278 123.821 120.570 -0.045 0.000 2.379 248 I HA 0.249 4.315 4.170 -0.175 0.000 0.290 248 I C 1.477 177.592 176.117 -0.004 0.000 1.063 248 I CA 0.407 61.669 61.300 -0.063 0.000 1.351 248 I CB -0.022 37.914 38.000 -0.107 0.000 1.410 248 I HN 0.346 nan 8.210 nan 0.000 0.505 249 T N 4.846 119.410 114.554 0.017 0.000 2.868 249 T HA 0.270 4.515 4.350 -0.175 0.000 0.292 249 T C -1.724 172.996 174.700 0.034 0.000 1.028 249 T CA -1.499 60.617 62.100 0.027 0.000 1.059 249 T CB 1.019 69.904 68.868 0.029 0.000 0.991 249 T HN 0.315 nan 8.240 nan 0.000 0.531 250 P HA -0.035 nan 4.420 nan 0.000 0.222 250 P C 1.006 178.337 177.300 0.052 0.000 1.147 250 P CA 0.861 63.992 63.100 0.050 0.000 0.790 250 P CB 0.056 31.787 31.700 0.051 0.000 0.780 251 E N -0.531 119.696 120.200 0.044 0.000 2.046 251 E HA -0.080 4.165 4.350 -0.175 0.000 0.190 251 E C 2.005 178.642 176.600 0.062 0.000 0.982 251 E CA 0.846 57.274 56.400 0.046 0.000 0.800 251 E CB -1.072 28.645 29.700 0.029 0.000 0.756 251 E HN 0.193 nan 8.360 nan 0.000 0.449 252 L N 0.491 121.754 121.223 0.066 0.000 2.056 252 L HA -0.132 4.104 4.340 -0.175 0.000 0.207 252 L C 2.676 179.585 176.870 0.065 0.000 1.078 252 L CA 1.118 56.031 54.840 0.122 0.000 0.749 252 L CB -0.234 41.922 42.059 0.162 0.000 0.901 252 L HN 0.086 nan 8.230 nan 0.000 0.433 253 R N 0.216 120.721 120.500 0.009 0.000 2.080 253 R HA -0.226 4.009 4.340 -0.175 0.000 0.236 253 R C 2.517 178.712 176.300 -0.176 0.000 1.137 253 R CA 1.783 57.846 56.100 -0.062 0.000 0.943 253 R CB -0.236 30.084 30.300 0.032 0.000 0.846 253 R HN 0.182 nan 8.270 nan 0.000 0.431 254 R N -0.656 119.808 120.500 -0.060 0.000 2.081 254 R HA -0.220 4.015 4.340 -0.175 0.000 0.235 254 R C 2.215 178.379 176.300 -0.227 0.000 1.131 254 R CA 1.941 57.987 56.100 -0.090 0.000 0.960 254 R CB -0.548 29.785 30.300 0.055 0.000 0.856 254 R HN 0.372 nan 8.270 nan 0.000 0.436 255 Y N 0.754 120.919 120.300 -0.225 0.000 2.049 255 Y HA -0.281 4.164 4.550 -0.174 0.000 0.277 255 Y C 2.114 177.788 175.900 -0.377 0.000 1.143 255 Y CA 2.053 60.016 58.100 -0.229 0.000 1.115 255 Y CB -0.400 37.981 38.460 -0.132 0.000 0.975 255 Y HN 0.090 nan 8.280 nan 0.000 0.487 256 I N 0.790 121.075 120.570 -0.476 0.000 2.315 256 I HA -0.104 3.961 4.170 -0.175 0.000 0.248 256 I C 2.457 178.095 176.117 -0.798 0.000 1.117 256 I CA 1.752 62.561 61.300 -0.818 0.000 1.404 256 I CB -1.060 36.092 38.000 -1.414 0.000 1.071 256 I HN 0.391 nan 8.210 nan 0.000 0.419 257 G N -0.557 107.703 108.800 -0.901 0.000 2.421 257 G HA2 -0.237 3.618 3.960 -0.175 0.000 0.216 257 G HA3 -0.237 3.618 3.960 -0.175 0.000 0.216 257 G C 1.594 175.860 174.900 -1.057 0.000 1.171 257 G CA 0.723 45.023 45.100 -1.333 0.000 0.775 257 G HN 0.456 nan 8.290 nan 0.000 0.543 258 E N -0.061 119.641 120.200 -0.830 0.000 2.110 258 E HA -0.078 4.167 4.350 -0.175 0.000 0.193 258 E C 2.755 179.141 176.600 -0.357 0.000 0.988 258 E CA 0.531 56.705 56.400 -0.376 0.000 0.804 258 E CB -0.033 29.515 29.700 -0.254 0.000 0.745 258 E HN 0.272 nan 8.360 nan 0.000 0.458 259 R N -0.194 120.010 120.500 -0.493 0.000 2.092 259 R HA -0.073 4.162 4.340 -0.175 0.000 0.231 259 R C 2.357 178.385 176.300 -0.453 0.000 1.119 259 R CA 1.185 57.015 56.100 -0.451 0.000 0.970 259 R CB -0.255 29.724 30.300 -0.535 0.000 0.864 259 R HN 0.221 nan 8.270 nan 0.000 0.440 260 C N -0.473 118.502 119.300 -0.542 0.000 2.446 260 C HA 0.021 4.377 4.460 -0.175 0.000 0.277 260 C C 2.813 177.565 174.990 -0.396 0.000 1.275 260 C CA 0.682 59.247 59.018 -0.755 0.000 1.727 260 C CB -0.852 26.484 27.740 -0.673 0.000 2.010 260 C HN 0.604 nan 8.230 nan 0.000 0.486 261 A N 0.401 123.118 122.820 -0.171 0.000 1.902 261 A HA -0.219 3.996 4.320 -0.175 0.000 0.217 261 A C 2.234 179.798 177.584 -0.032 0.000 1.181 261 A CA 1.929 53.963 52.037 -0.006 0.000 0.623 261 A CB -0.565 18.492 19.000 0.096 0.000 0.818 261 A HN 0.675 nan 8.150 nan 0.000 0.443 262 K N -0.312 120.028 120.400 -0.100 0.000 2.057 262 K HA -0.084 4.131 4.320 -0.175 0.000 0.207 262 K C 2.167 178.724 176.600 -0.071 0.000 1.049 262 K CA 1.153 57.390 56.287 -0.083 0.000 0.931 262 K CB -0.321 32.108 32.500 -0.118 0.000 0.714 262 K HN 0.365 nan 8.250 nan 0.000 0.440 263 A N 0.883 123.623 122.820 -0.132 0.000 1.940 263 A HA -0.192 4.024 4.320 -0.175 0.000 0.219 263 A C 2.430 180.056 177.584 0.069 0.000 1.176 263 A CA 1.722 53.711 52.037 -0.081 0.000 0.631 263 A CB -1.018 17.847 19.000 -0.225 0.000 0.814 263 A HN 0.560 nan 8.150 nan 0.000 0.446 264 C N -1.278 118.094 119.300 0.119 0.000 2.413 264 C HA -0.083 4.272 4.460 -0.175 0.000 0.276 264 C C 2.746 177.835 174.990 0.166 0.000 1.236 264 C CA 1.120 60.264 59.018 0.210 0.000 1.735 264 C CB -1.323 26.551 27.740 0.223 0.000 2.031 264 C HN 0.477 nan 8.230 nan 0.000 0.474 265 V N 1.352 121.322 119.914 0.094 0.000 2.261 265 V HA -0.218 3.797 4.120 -0.175 0.000 0.246 265 V C 2.094 178.220 176.094 0.054 0.000 1.047 265 V CA 2.353 64.691 62.300 0.065 0.000 1.015 265 V CB -0.808 31.035 31.823 0.034 0.000 0.642 265 V HN 0.460 nan 8.190 nan 0.000 0.446 266 D N 0.351 120.773 120.400 0.037 0.000 2.182 266 D HA -0.119 4.416 4.640 -0.175 0.000 0.201 266 D C 1.807 178.133 176.300 0.043 0.000 0.986 266 D CA 1.752 55.767 54.000 0.024 0.000 0.847 266 D CB -0.175 40.624 40.800 -0.001 0.000 0.942 266 D HN 0.691 nan 8.370 nan 0.000 0.467 267 I N -4.038 116.579 120.570 0.078 0.000 3.956 267 I HA 0.339 4.404 4.170 -0.175 0.000 0.333 267 I C 1.100 177.283 176.117 0.109 0.000 1.302 267 I CA 0.302 61.660 61.300 0.096 0.000 1.122 267 I CB 0.117 38.190 38.000 0.122 0.000 1.013 267 I HN -0.041 nan 8.210 nan 0.000 0.405 268 G N 1.630 110.491 108.800 0.101 0.000 2.249 268 G HA2 -0.369 3.486 3.960 -0.175 0.000 0.273 268 G HA3 -0.369 3.486 3.960 -0.175 0.000 0.273 268 G C 0.058 175.012 174.900 0.090 0.000 1.036 268 G CA 0.356 45.503 45.100 0.078 0.000 0.824 268 G HN 0.676 nan 8.290 nan 0.000 0.504 269 Y N 0.386 120.711 120.300 0.042 0.000 2.702 269 Y HA 0.317 4.782 4.550 -0.142 0.000 0.336 269 Y C 1.045 176.967 175.900 0.036 0.000 1.235 269 Y CA 0.598 58.724 58.100 0.043 0.000 1.492 269 Y CB 0.450 38.949 38.460 0.065 0.000 1.308 269 Y HN 0.377 nan 8.280 nan 0.000 0.589 270 R N 4.208 124.327 120.500 -0.634 0.000 2.502 270 R HA 0.544 4.779 4.340 -0.175 0.000 0.300 270 R C -0.233 175.802 176.300 -0.443 0.000 0.984 270 R CA 0.277 56.168 56.100 -0.348 0.000 0.882 270 R CB 0.999 31.170 30.300 -0.215 0.000 1.180 270 R HN 1.012 nan 8.270 nan 0.000 0.444 271 G N 2.101 110.813 108.800 -0.147 0.000 2.472 271 G HA2 -0.014 3.841 3.960 -0.175 0.000 0.205 271 G HA3 -0.014 3.841 3.960 -0.175 0.000 0.205 271 G C -1.063 173.929 174.900 0.152 0.000 1.270 271 G CA -0.410 44.657 45.100 -0.054 0.000 0.974 271 G HN 0.840 nan 8.290 nan 0.000 0.542 272 A N -0.416 122.484 122.820 0.133 0.000 2.316 272 A HA 0.960 5.175 4.320 -0.175 0.000 0.284 272 A C 0.811 178.568 177.584 0.289 0.000 1.115 272 A CA 1.124 53.267 52.037 0.176 0.000 0.812 272 A CB 1.031 20.076 19.000 0.075 0.000 1.064 272 A HN 2.568 nan 8.150 nan 0.000 0.489 273 G N -0.521 108.375 108.800 0.160 0.000 2.660 273 G HA2 0.603 4.458 3.960 -0.175 0.000 0.290 273 G HA3 0.603 4.458 3.960 -0.175 0.000 0.290 273 G C -1.174 173.659 174.900 -0.110 0.000 1.432 273 G CA -0.353 44.719 45.100 -0.047 0.000 0.807 273 G HN 0.815 nan 8.290 nan 0.000 0.485 274 T N 0.489 114.921 114.554 -0.204 0.000 2.921 274 T HA 0.491 4.737 4.350 -0.175 0.000 0.297 274 T C -1.353 173.208 174.700 -0.232 0.000 1.013 274 T CA -0.206 61.836 62.100 -0.096 0.000 0.990 274 T CB 1.119 69.994 68.868 0.011 0.000 1.023 274 T HN 0.302 nan 8.240 nan 0.000 0.447 275 F N 2.416 122.348 119.950 -0.030 0.000 2.371 275 F HA 0.348 4.876 4.527 0.001 0.000 0.363 275 F C 1.059 176.709 175.800 -0.251 0.000 1.122 275 F CA -0.736 57.196 58.000 -0.114 0.000 1.129 275 F CB 0.823 39.803 39.000 -0.033 0.000 1.173 275 F HN 0.428 nan 8.300 nan 0.000 0.489 276 E N 3.946 123.982 120.200 -0.273 0.000 2.227 276 E HA 0.467 4.712 4.350 -0.175 0.000 0.282 276 E C -1.106 175.165 176.600 -0.549 0.000 1.015 276 E CA -0.413 55.807 56.400 -0.301 0.000 0.823 276 E CB 1.382 30.979 29.700 -0.171 0.000 1.081 276 E HN 0.356 nan 8.360 nan 0.000 0.396 277 F N 1.281 121.162 119.950 -0.115 0.000 2.611 277 F HA 0.437 4.894 4.527 -0.118 0.000 0.324 277 F C -0.235 175.571 175.800 0.010 0.000 1.061 277 F CA -1.001 57.032 58.000 0.055 0.000 0.954 277 F CB 1.137 40.328 39.000 0.319 0.000 1.301 277 F HN 0.154 nan 8.300 nan 0.000 0.482 278 L N 1.942 123.387 121.223 0.369 0.000 2.295 278 L HA 0.422 4.657 4.340 -0.175 0.000 0.285 278 L C -1.260 175.858 176.870 0.414 0.000 1.035 278 L CA -0.593 54.423 54.840 0.294 0.000 0.806 278 L CB 1.530 43.715 42.059 0.209 0.000 1.214 278 L HN 0.525 nan 8.230 nan 0.000 0.426 279 F N 3.790 123.801 119.950 0.102 0.000 2.427 279 F HA 0.489 4.910 4.527 -0.177 0.000 0.348 279 F C -0.300 175.484 175.800 -0.026 0.000 1.125 279 F CA -0.180 57.772 58.000 -0.080 0.000 0.989 279 F CB 1.114 39.944 39.000 -0.284 0.000 1.165 279 F HN 0.443 nan 8.300 nan 0.000 0.442 280 E N 4.910 124.805 120.200 -0.509 0.000 2.321 280 E HA 0.224 4.469 4.350 -0.175 0.000 0.278 280 E C -0.932 175.387 176.600 -0.468 0.000 0.902 280 E CA -0.712 55.451 56.400 -0.396 0.000 0.758 280 E CB 1.142 30.781 29.700 -0.103 0.000 1.213 280 E HN 0.749 nan 8.360 nan 0.000 0.426 281 N N 2.482 120.928 118.700 -0.422 0.000 2.714 281 N HA -0.243 4.392 4.740 -0.175 0.000 0.252 281 N C 0.538 175.829 175.510 -0.366 0.000 1.014 281 N CA 1.330 54.202 53.050 -0.298 0.000 0.735 281 N CB -1.271 37.129 38.487 -0.145 0.000 0.924 281 N HN 0.982 nan 8.380 nan 0.000 0.540 282 G N -0.765 107.666 108.800 -0.616 0.000 2.166 282 G HA2 -0.341 3.514 3.960 -0.175 0.000 0.260 282 G HA3 -0.341 3.514 3.960 -0.175 0.000 0.260 282 G C -0.111 174.581 174.900 -0.347 0.000 0.986 282 G CA 1.023 45.888 45.100 -0.392 0.000 0.683 282 G HN 0.633 nan 8.290 nan 0.000 0.527 283 E N -1.129 118.734 120.200 -0.562 0.000 2.238 283 E HA 0.658 4.903 4.350 -0.175 0.000 0.267 283 E C -0.599 175.684 176.600 -0.529 0.000 0.887 283 E CA -0.955 55.190 56.400 -0.425 0.000 0.769 283 E CB 1.025 30.506 29.700 -0.365 0.000 1.187 283 E HN 0.100 nan 8.360 nan 0.000 0.416 284 F N 2.106 121.895 119.950 -0.270 0.000 2.399 284 F HA 0.396 4.818 4.527 -0.176 0.000 0.334 284 F C -0.557 175.030 175.800 -0.355 0.000 1.097 284 F CA -0.361 57.533 58.000 -0.177 0.000 1.076 284 F CB 0.813 39.588 39.000 -0.375 0.000 1.162 284 F HN 0.369 nan 8.300 nan 0.000 0.495 285 Y N 2.982 123.596 120.300 0.523 0.000 2.333 285 Y HA 0.249 4.691 4.550 -0.180 0.000 0.324 285 Y C -0.427 175.794 175.900 0.535 0.000 1.033 285 Y CA -1.283 57.081 58.100 0.440 0.000 1.224 285 Y CB 1.047 39.646 38.460 0.232 0.000 1.120 285 Y HN 0.489 nan 8.280 nan 0.000 0.457 286 F N 4.595 124.845 119.950 0.499 0.000 2.578 286 F HA 0.095 4.497 4.527 -0.209 0.000 0.376 286 F C 0.064 175.895 175.800 0.051 0.000 1.085 286 F CA 0.376 58.426 58.000 0.084 0.000 1.260 286 F CB 0.544 39.560 39.000 0.027 0.000 1.095 286 F HN 0.455 nan 8.300 nan 0.000 0.573 287 I N 3.336 123.408 120.570 -0.831 0.000 3.132 287 I HA 0.148 4.213 4.170 -0.175 0.000 0.255 287 I C 0.130 175.635 176.117 -1.021 0.000 1.118 287 I CA 0.781 61.709 61.300 -0.621 0.000 1.463 287 I CB -0.854 36.962 38.000 -0.306 0.000 1.356 287 I HN 0.715 nan 8.210 nan 0.000 0.463 288 E N 0.198 119.631 120.200 -1.278 0.000 2.416 288 E HA 0.397 4.642 4.350 -0.175 0.000 0.280 288 E C -1.112 175.190 176.600 -0.498 0.000 1.055 288 E CA -0.716 55.193 56.400 -0.817 0.000 0.825 288 E CB 2.321 31.832 29.700 -0.315 0.000 1.312 288 E HN -0.018 nan 8.360 nan 0.000 0.452 289 M N 2.193 121.716 119.600 -0.128 0.000 2.181 289 M HA 0.389 4.764 4.480 -0.175 0.000 0.323 289 M C -1.550 174.654 176.300 -0.160 0.000 1.004 289 M CA -0.804 54.375 55.300 -0.201 0.000 0.941 289 M CB 1.300 33.713 32.600 -0.312 0.000 1.579 289 M HN 0.462 nan 8.290 nan 0.000 0.427 290 N N 3.179 121.784 118.700 -0.158 0.000 2.406 290 N HA 0.152 4.788 4.740 -0.175 0.000 0.251 290 N C -0.089 175.398 175.510 -0.038 0.000 1.069 290 N CA 0.043 53.057 53.050 -0.060 0.000 0.947 290 N CB 1.159 39.631 38.487 -0.026 0.000 1.111 290 N HN 0.559 nan 8.380 nan 0.000 0.497 291 T N 0.470 115.059 114.554 0.058 0.000 3.591 291 T HA 0.409 4.654 4.350 -0.175 0.000 0.232 291 T C 0.372 175.204 174.700 0.220 0.000 1.116 291 T CA -0.618 61.608 62.100 0.211 0.000 1.063 291 T CB -0.567 68.449 68.868 0.247 0.000 1.227 291 T HN 0.691 nan 8.240 nan 0.000 0.685 292 R N -1.178 119.426 120.500 0.173 0.000 2.789 292 R HA 0.584 4.819 4.340 -0.175 0.000 0.279 292 R C -1.454 174.918 176.300 0.120 0.000 1.010 292 R CA -1.244 54.939 56.100 0.139 0.000 0.855 292 R CB 0.056 30.451 30.300 0.157 0.000 1.312 292 R HN 0.102 nan 8.270 nan 0.000 0.479 293 I N 1.142 121.782 120.570 0.117 0.000 2.813 293 I HA 0.054 4.119 4.170 -0.175 0.000 0.287 293 I C -0.056 176.156 176.117 0.159 0.000 1.196 293 I CA 0.545 61.904 61.300 0.100 0.000 1.421 293 I CB 0.858 38.882 38.000 0.039 0.000 1.365 293 I HN 0.599 nan 8.210 nan 0.000 0.591 294 Q N 3.900 123.791 119.800 0.151 0.000 2.230 294 Q HA 0.306 4.541 4.340 -0.175 0.000 0.248 294 Q C 0.663 176.769 176.000 0.176 0.000 0.915 294 Q CA -0.227 55.649 55.803 0.122 0.000 0.900 294 Q CB 1.631 30.436 28.738 0.112 0.000 1.229 294 Q HN 0.592 nan 8.270 nan 0.000 0.439 295 V N 2.680 122.514 119.914 -0.132 0.000 2.252 295 V HA -0.246 3.769 4.120 -0.175 0.000 0.249 295 V C 1.559 177.611 176.094 -0.070 0.000 1.056 295 V CA 2.361 64.471 62.300 -0.317 0.000 1.022 295 V CB -0.727 30.747 31.823 -0.582 0.000 0.641 295 V HN 0.942 nan 8.190 nan 0.000 0.445 296 E N 1.279 121.438 120.200 -0.069 0.000 2.416 296 E HA -0.164 4.081 4.350 -0.175 0.000 0.189 296 E C 1.671 178.243 176.600 -0.046 0.000 1.091 296 E CA 0.403 56.761 56.400 -0.070 0.000 0.889 296 E CB -0.838 28.839 29.700 -0.038 0.000 1.015 296 E HN 0.916 nan 8.360 nan 0.000 0.479 297 H N 0.794 119.878 119.070 0.022 0.000 2.426 297 H HA -0.011 4.437 4.556 -0.180 0.000 0.298 297 H C -0.969 174.379 175.328 0.034 0.000 1.107 297 H CA 1.065 57.136 56.048 0.040 0.000 1.298 297 H CB -1.701 28.095 29.762 0.057 0.000 1.377 297 H HN 0.184 nan 8.280 nan 0.000 0.519 298 P HA -0.146 nan 4.420 nan 0.000 0.218 298 P C 2.294 179.559 177.300 -0.058 0.000 1.148 298 P CA 1.923 64.893 63.100 -0.217 0.000 0.822 298 P CB -0.271 31.271 31.700 -0.264 0.000 0.784 299 V N -3.608 116.285 119.914 -0.035 0.000 2.407 299 V HA -0.229 3.786 4.120 -0.175 0.000 0.248 299 V C 1.895 178.003 176.094 0.022 0.000 1.055 299 V CA 2.554 64.861 62.300 0.011 0.000 1.049 299 V CB -2.235 29.597 31.823 0.015 0.000 0.662 299 V HN 0.066 nan 8.190 nan 0.000 0.455 300 T N 0.266 114.840 114.554 0.033 0.000 2.812 300 T HA -0.092 4.153 4.350 -0.175 0.000 0.264 300 T C 1.821 176.546 174.700 0.041 0.000 1.042 300 T CA 1.813 63.941 62.100 0.047 0.000 1.140 300 T CB -0.290 68.623 68.868 0.075 0.000 0.870 300 T HN 0.682 nan 8.240 nan 0.000 0.445 301 E N 0.818 121.046 120.200 0.047 0.000 2.077 301 E HA -0.114 4.131 4.350 -0.175 0.000 0.193 301 E C 2.263 178.851 176.600 -0.020 0.000 0.989 301 E CA 0.997 57.417 56.400 0.033 0.000 0.800 301 E CB -0.154 29.581 29.700 0.059 0.000 0.746 301 E HN 0.350 nan 8.360 nan 0.000 0.452 302 M N 0.423 120.002 119.600 -0.036 0.000 2.086 302 M HA -0.131 4.245 4.480 -0.175 0.000 0.261 302 M C 2.650 178.841 176.300 -0.182 0.000 1.067 302 M CA 1.354 56.573 55.300 -0.136 0.000 1.116 302 M CB -1.043 31.542 32.600 -0.025 0.000 1.348 302 M HN 0.224 nan 8.290 nan 0.000 0.407 303 I N -2.042 118.533 120.570 0.008 0.000 3.059 303 I HA -0.056 4.009 4.170 -0.175 0.000 0.270 303 I C 1.935 178.080 176.117 0.047 0.000 1.238 303 I CA 1.473 62.826 61.300 0.089 0.000 1.478 303 I CB -0.585 37.480 38.000 0.107 0.000 1.097 303 I HN 0.286 nan 8.210 nan 0.000 0.455 304 T N -3.462 111.101 114.554 0.014 0.000 2.978 304 T HA 0.453 4.698 4.350 -0.175 0.000 0.248 304 T C 1.688 176.393 174.700 0.008 0.000 1.018 304 T CA 0.481 62.593 62.100 0.021 0.000 1.026 304 T CB 0.356 69.232 68.868 0.014 0.000 1.032 304 T HN 0.626 nan 8.240 nan 0.000 0.485 305 G N 1.122 109.909 108.800 -0.020 0.000 2.179 305 G HA2 -0.225 3.630 3.960 -0.175 0.000 0.260 305 G HA3 -0.225 3.630 3.960 -0.175 0.000 0.260 305 G C 0.062 174.960 174.900 -0.004 0.000 0.977 305 G CA 0.027 45.113 45.100 -0.024 0.000 0.641 305 G HN 0.756 nan 8.290 nan 0.000 0.533 306 V N 1.744 121.662 119.914 0.007 0.000 2.488 306 V HA 0.362 4.378 4.120 -0.175 0.000 0.277 306 V C 0.349 176.460 176.094 0.029 0.000 1.046 306 V CA -0.461 61.848 62.300 0.015 0.000 0.986 306 V CB 1.737 33.567 31.823 0.013 0.000 0.989 306 V HN 0.340 nan 8.190 nan 0.000 0.475 307 D N 4.645 125.061 120.400 0.027 0.000 2.393 307 D HA 0.179 4.714 4.640 -0.175 0.000 0.232 307 D C 0.988 177.310 176.300 0.036 0.000 1.192 307 D CA -0.071 53.952 54.000 0.039 0.000 0.882 307 D CB 1.162 41.978 40.800 0.027 0.000 1.038 307 D HN 0.466 nan 8.370 nan 0.000 0.499 308 L N 3.940 125.196 121.223 0.055 0.000 2.131 308 L HA -0.177 4.058 4.340 -0.175 0.000 0.210 308 L C 2.180 179.038 176.870 -0.019 0.000 1.092 308 L CA 0.588 55.443 54.840 0.024 0.000 0.759 308 L CB -0.138 41.949 42.059 0.046 0.000 0.903 308 L HN 0.533 nan 8.230 nan 0.000 0.435 309 I N -0.153 120.395 120.570 -0.038 0.000 2.233 309 I HA -0.221 3.844 4.170 -0.175 0.000 0.243 309 I C 2.404 178.527 176.117 0.009 0.000 1.093 309 I CA 1.410 62.694 61.300 -0.027 0.000 1.380 309 I CB -0.912 37.050 38.000 -0.064 0.000 1.067 309 I HN 0.290 nan 8.210 nan 0.000 0.413 310 K N 0.626 121.030 120.400 0.007 0.000 2.147 310 K HA -0.171 4.045 4.320 -0.175 0.000 0.205 310 K C 1.917 178.519 176.600 0.004 0.000 1.049 310 K CA 0.962 57.254 56.287 0.008 0.000 0.936 310 K CB -0.002 32.503 32.500 0.009 0.000 0.722 310 K HN 0.280 nan 8.250 nan 0.000 0.446 311 E N 1.111 121.314 120.200 0.004 0.000 2.106 311 E HA -0.155 4.090 4.350 -0.175 0.000 0.192 311 E C 2.021 178.615 176.600 -0.010 0.000 0.984 311 E CA 1.025 57.425 56.400 0.001 0.000 0.806 311 E CB -0.066 29.639 29.700 0.008 0.000 0.750 311 E HN 0.383 nan 8.360 nan 0.000 0.458 312 Q N 0.226 120.017 119.800 -0.015 0.000 2.084 312 Q HA -0.098 4.137 4.340 -0.175 0.000 0.202 312 Q C 2.453 178.415 176.000 -0.064 0.000 0.978 312 Q CA 1.027 56.799 55.803 -0.052 0.000 0.844 312 Q CB -0.150 28.553 28.738 -0.058 0.000 0.898 312 Q HN 0.267 nan 8.270 nan 0.000 0.426 313 L N -0.026 121.182 121.223 -0.025 0.000 2.056 313 L HA -0.178 4.057 4.340 -0.175 0.000 0.207 313 L C 2.533 179.390 176.870 -0.021 0.000 1.078 313 L CA 1.133 55.962 54.840 -0.018 0.000 0.749 313 L CB -0.352 41.713 42.059 0.010 0.000 0.901 313 L HN 0.149 nan 8.230 nan 0.000 0.433 314 R N 0.096 120.587 120.500 -0.015 0.000 2.075 314 R HA -0.098 4.137 4.340 -0.175 0.000 0.232 314 R C 2.315 178.603 176.300 -0.019 0.000 1.126 314 R CA 1.321 57.414 56.100 -0.013 0.000 0.963 314 R CB -0.391 29.905 30.300 -0.007 0.000 0.858 314 R HN 0.307 nan 8.270 nan 0.000 0.435 315 I N 0.708 121.263 120.570 -0.026 0.000 2.163 315 I HA -0.285 3.780 4.170 -0.175 0.000 0.243 315 I C 2.618 178.710 176.117 -0.042 0.000 1.085 315 I CA 1.414 62.695 61.300 -0.031 0.000 1.347 315 I CB -0.438 37.541 38.000 -0.035 0.000 1.044 315 I HN 0.189 nan 8.210 nan 0.000 0.408 316 A N 0.618 123.403 122.820 -0.058 0.000 1.978 316 A HA -0.129 4.086 4.320 -0.175 0.000 0.220 316 A C 2.372 179.935 177.584 -0.035 0.000 1.170 316 A CA 1.732 53.731 52.037 -0.062 0.000 0.636 316 A CB -0.745 18.198 19.000 -0.095 0.000 0.810 316 A HN 0.455 nan 8.150 nan 0.000 0.448 317 A N -1.744 121.061 122.820 -0.026 0.000 2.239 317 A HA 0.386 4.601 4.320 -0.175 0.000 0.209 317 A C 1.776 179.352 177.584 -0.014 0.000 1.171 317 A CA 1.242 53.270 52.037 -0.015 0.000 0.768 317 A CB -1.023 17.970 19.000 -0.011 0.000 0.790 317 A HN 1.923 nan 8.150 nan 0.000 0.478 318 G N -1.353 107.437 108.800 -0.018 0.000 2.132 318 G HA2 -0.235 3.620 3.960 -0.175 0.000 0.234 318 G HA3 -0.235 3.620 3.960 -0.175 0.000 0.234 318 G C -0.035 174.858 174.900 -0.012 0.000 0.989 318 G CA 0.229 45.319 45.100 -0.015 0.000 0.676 318 G HN 0.618 nan 8.290 nan 0.000 0.522 319 Q N 0.650 120.443 119.800 -0.012 0.000 2.267 319 Q HA 0.423 4.658 4.340 -0.175 0.000 0.255 319 Q C -2.172 173.823 176.000 -0.008 0.000 0.923 319 Q CA -1.677 54.121 55.803 -0.009 0.000 0.925 319 Q CB 1.394 30.127 28.738 -0.008 0.000 1.195 319 Q HN 0.254 nan 8.270 nan 0.000 0.417 320 P HA 0.047 nan 4.420 nan 0.000 0.274 320 P C -0.582 176.716 177.300 -0.002 0.000 1.246 320 P CA -0.371 62.727 63.100 -0.003 0.000 0.795 320 P CB 0.589 32.287 31.700 -0.003 0.000 1.006 321 L N 1.177 122.400 121.223 0.000 0.000 2.559 321 L HA -0.031 4.204 4.340 -0.175 0.000 0.274 321 L C 1.683 178.550 176.870 -0.005 0.000 1.205 321 L CA 0.472 55.312 54.840 -0.001 0.000 0.907 321 L CB 0.137 42.197 42.059 0.002 0.000 1.153 321 L HN 0.537 nan 8.230 nan 0.000 0.490 322 S N 3.257 118.953 115.700 -0.006 0.000 2.470 322 S HA 0.150 4.515 4.470 -0.175 0.000 0.222 322 S C 0.646 175.238 174.600 -0.013 0.000 1.024 322 S CA -0.262 57.934 58.200 -0.007 0.000 0.931 322 S CB -0.023 63.174 63.200 -0.005 0.000 0.791 322 S HN 0.449 nan 8.310 nan 0.000 0.513 323 I N 3.281 123.841 120.570 -0.017 0.000 2.452 323 I HA 0.224 4.289 4.170 -0.175 0.000 0.287 323 I C 0.125 176.214 176.117 -0.046 0.000 1.079 323 I CA -0.326 60.956 61.300 -0.031 0.000 1.387 323 I CB 0.548 38.528 38.000 -0.034 0.000 1.404 323 I HN 0.009 nan 8.210 nan 0.000 0.522 324 K N 4.775 125.141 120.400 -0.057 0.000 2.087 324 K HA 0.181 4.396 4.320 -0.175 0.000 0.255 324 K C 0.632 177.158 176.600 -0.123 0.000 0.988 324 K CA -0.692 55.553 56.287 -0.070 0.000 0.915 324 K CB 1.076 33.545 32.500 -0.051 0.000 1.043 324 K HN 0.382 nan 8.250 nan 0.000 0.457 325 Q N 1.893 121.609 119.800 -0.141 0.000 2.112 325 Q HA -0.223 4.012 4.340 -0.175 0.000 0.206 325 Q C 1.455 177.299 176.000 -0.260 0.000 0.987 325 Q CA 2.025 57.687 55.803 -0.235 0.000 0.858 325 Q CB 0.038 28.652 28.738 -0.206 0.000 0.905 325 Q HN 0.657 nan 8.270 nan 0.000 0.420 326 E N -0.209 119.884 120.200 -0.179 0.000 2.409 326 E HA -0.194 4.051 4.350 -0.175 0.000 0.198 326 E C 0.882 177.314 176.600 -0.281 0.000 1.024 326 E CA 1.180 57.472 56.400 -0.180 0.000 0.861 326 E CB -0.138 29.518 29.700 -0.072 0.000 0.788 326 E HN 0.586 nan 8.360 nan 0.000 0.521 327 E N 0.572 120.626 120.200 -0.244 0.000 2.478 327 E HA 0.085 4.330 4.350 -0.175 0.000 0.194 327 E C -0.207 176.190 176.600 -0.338 0.000 1.045 327 E CA -0.072 56.207 56.400 -0.202 0.000 0.868 327 E CB 0.838 30.497 29.700 -0.068 0.000 0.885 327 E HN 0.015 nan 8.360 nan 0.000 0.505 328 V N 2.159 121.814 119.914 -0.432 0.000 2.372 328 V HA 0.127 4.142 4.120 -0.175 0.000 0.261 328 V C -0.618 175.209 176.094 -0.445 0.000 1.055 328 V CA -0.152 61.945 62.300 -0.338 0.000 0.930 328 V CB 0.059 31.700 31.823 -0.303 0.000 1.031 328 V HN 0.166 nan 8.190 nan 0.000 0.479 329 H N 2.032 121.081 119.070 -0.036 0.000 2.529 329 H HA 0.554 5.006 4.556 -0.173 0.000 0.348 329 H C -0.504 174.828 175.328 0.006 0.000 1.079 329 H CA -0.802 55.239 56.048 -0.011 0.000 1.198 329 H CB 1.969 31.730 29.762 -0.001 0.000 1.521 329 H HN 0.428 nan 8.280 nan 0.000 0.514 330 V N 3.929 123.924 119.914 0.135 0.000 2.432 330 V HA 0.271 4.286 4.120 -0.175 0.000 0.271 330 V C 0.219 176.384 176.094 0.118 0.000 1.046 330 V CA -0.163 62.199 62.300 0.102 0.000 0.945 330 V CB 0.493 32.363 31.823 0.078 0.000 0.992 330 V HN 0.689 nan 8.190 nan 0.000 0.471 331 R N 3.736 124.315 120.500 0.132 0.000 2.574 331 R HA 0.622 4.858 4.340 -0.175 0.000 0.288 331 R C 0.384 176.838 176.300 0.257 0.000 1.004 331 R CA 0.499 56.693 56.100 0.157 0.000 0.895 331 R CB 1.755 32.138 30.300 0.138 0.000 1.191 331 R HN 1.012 nan 8.270 nan 0.000 0.444 332 G N 2.212 111.117 108.800 0.174 0.000 2.601 332 G HA2 -0.319 3.536 3.960 -0.175 0.000 0.252 332 G HA3 -0.319 3.536 3.960 -0.175 0.000 0.252 332 G C -1.128 173.807 174.900 0.059 0.000 1.294 332 G CA 0.330 45.454 45.100 0.039 0.000 0.912 332 G HN 0.867 nan 8.290 nan 0.000 0.574 333 H N -0.870 118.053 119.070 -0.245 0.000 2.974 333 H HA 0.688 5.140 4.556 -0.172 0.000 0.366 333 H C -0.100 175.185 175.328 -0.071 0.000 1.155 333 H CA 0.322 56.310 56.048 -0.100 0.000 1.186 333 H CB 1.606 31.293 29.762 -0.125 0.000 1.799 333 H HN 1.403 nan 8.280 nan 0.000 0.541 334 A N 3.402 126.223 122.820 0.001 0.000 2.414 334 A HA 0.678 4.893 4.320 -0.175 0.000 0.306 334 A C -1.469 176.200 177.584 0.141 0.000 1.054 334 A CA -0.580 51.543 52.037 0.143 0.000 0.724 334 A CB 1.440 20.547 19.000 0.178 0.000 1.267 334 A HN 0.421 nan 8.150 nan 0.000 0.418 335 V N 1.422 121.444 119.914 0.181 0.000 2.604 335 V HA 0.553 4.568 4.120 -0.175 0.000 0.305 335 V C -0.182 175.990 176.094 0.130 0.000 1.043 335 V CA -0.528 61.887 62.300 0.190 0.000 0.888 335 V CB 1.757 33.737 31.823 0.261 0.000 0.995 335 V HN 0.981 nan 8.190 nan 0.000 0.429 336 E N 2.579 122.839 120.200 0.100 0.000 2.187 336 E HA 0.503 4.749 4.350 -0.175 0.000 0.268 336 E C -1.591 175.040 176.600 0.053 0.000 0.896 336 E CA -0.459 55.979 56.400 0.065 0.000 0.766 336 E CB 1.658 31.372 29.700 0.022 0.000 1.142 336 E HN 0.750 nan 8.360 nan 0.000 0.408 337 C N 4.844 124.181 119.300 0.063 0.000 2.281 337 C HA 0.446 4.801 4.460 -0.175 0.000 0.323 337 C C 0.159 175.187 174.990 0.063 0.000 1.270 337 C CA -0.734 58.314 59.018 0.050 0.000 1.559 337 C CB 0.036 27.814 27.740 0.064 0.000 2.239 337 C HN 0.714 nan 8.230 nan 0.000 0.488 338 R N 2.991 123.511 120.500 0.034 0.000 2.442 338 R HA 0.367 4.602 4.340 -0.175 0.000 0.291 338 R C -0.416 175.930 176.300 0.077 0.000 1.069 338 R CA -0.084 56.037 56.100 0.034 0.000 1.022 338 R CB 0.440 30.744 30.300 0.006 0.000 0.976 338 R HN 0.538 nan 8.270 nan 0.000 0.443 339 I N 3.456 124.087 120.570 0.101 0.000 2.330 339 I HA 0.213 4.278 4.170 -0.175 0.000 0.289 339 I C -0.234 175.955 176.117 0.121 0.000 1.001 339 I CA -0.618 60.773 61.300 0.150 0.000 1.193 339 I CB 0.992 39.158 38.000 0.276 0.000 1.345 339 I HN 0.579 nan 8.210 nan 0.000 0.461 340 N N 3.868 122.638 118.700 0.117 0.000 2.321 340 N HA 0.588 5.223 4.740 -0.175 0.000 0.299 340 N C -0.204 175.368 175.510 0.103 0.000 1.048 340 N CA -0.623 52.492 53.050 0.109 0.000 0.836 340 N CB 2.148 40.703 38.487 0.115 0.000 1.269 340 N HN 0.679 nan 8.380 nan 0.000 0.486 341 A N 2.254 125.131 122.820 0.095 0.000 3.004 341 A HA 0.196 4.411 4.320 -0.175 0.000 0.286 341 A C -0.116 177.503 177.584 0.059 0.000 1.632 341 A CA 0.034 52.115 52.037 0.073 0.000 1.339 341 A CB -0.718 18.325 19.000 0.071 0.000 1.136 341 A HN 0.785 nan 8.150 nan 0.000 0.577 342 E N 0.949 121.180 120.200 0.052 0.000 2.423 342 E HA 0.237 4.483 4.350 -0.175 0.000 0.280 342 E C -1.695 174.885 176.600 -0.032 0.000 1.030 342 E CA -0.959 55.465 56.400 0.040 0.000 0.812 342 E CB 0.763 30.534 29.700 0.119 0.000 1.313 342 E HN 0.227 nan 8.360 nan 0.000 0.456 343 D N 1.896 122.234 120.400 -0.102 0.000 2.390 343 D HA 0.063 4.598 4.640 -0.175 0.000 0.249 343 D C -1.337 174.681 176.300 -0.470 0.000 1.144 343 D CA -1.677 52.195 54.000 -0.213 0.000 0.880 343 D CB 1.341 42.026 40.800 -0.192 0.000 1.182 343 D HN 0.216 nan 8.370 nan 0.000 0.451 344 P HA -0.021 nan 4.420 nan 0.000 0.242 344 P C -0.196 176.680 177.300 -0.706 0.000 1.197 344 P CA 0.785 63.610 63.100 -0.459 0.000 0.765 344 P CB 0.378 31.971 31.700 -0.178 0.000 0.936 345 N N -1.169 117.092 118.700 -0.731 0.000 2.594 345 N HA -0.025 4.610 4.740 -0.175 0.000 0.237 345 N C 1.517 176.773 175.510 -0.424 0.000 1.057 345 N CA 0.703 53.468 53.050 -0.475 0.000 0.883 345 N CB -0.364 38.000 38.487 -0.206 0.000 1.538 345 N HN 0.023 nan 8.380 nan 0.000 0.451 346 T N -2.204 112.130 114.554 -0.366 0.000 3.037 346 T HA 0.182 4.427 4.350 -0.175 0.000 0.252 346 T C 0.136 174.877 174.700 0.069 0.000 1.073 346 T CA -0.109 61.944 62.100 -0.078 0.000 1.091 346 T CB -0.419 68.417 68.868 -0.053 0.000 0.935 346 T HN 0.187 nan 8.240 nan 0.000 0.488 347 F N -0.219 119.726 119.950 -0.008 0.000 3.080 347 F HA -0.120 4.304 4.527 -0.172 0.000 0.292 347 F C 0.114 175.910 175.800 -0.006 0.000 0.891 347 F CA -0.351 57.645 58.000 -0.006 0.000 1.086 347 F CB -2.341 36.654 39.000 -0.009 0.000 1.095 347 F HN 0.323 nan 8.300 nan 0.000 0.633 348 L N 3.046 124.300 121.223 0.051 0.000 2.361 348 L HA 0.545 4.780 4.340 -0.175 0.000 0.278 348 L C -1.942 174.943 176.870 0.025 0.000 1.113 348 L CA -1.673 53.186 54.840 0.032 0.000 0.849 348 L CB 0.254 42.311 42.059 -0.003 0.000 1.155 348 L HN -0.266 nan 8.230 nan 0.000 0.452 349 P HA 0.011 nan 4.420 nan 0.000 0.265 349 P C -0.879 176.421 177.300 -0.000 0.000 1.187 349 P CA 0.143 63.257 63.100 0.024 0.000 0.766 349 P CB 0.610 32.319 31.700 0.015 0.000 0.820 350 S N 2.975 118.677 115.700 0.003 0.000 2.078 350 S HA 0.333 4.698 4.470 -0.175 0.000 0.168 350 S C -2.335 172.256 174.600 -0.016 0.000 1.542 350 S CA -1.723 56.471 58.200 -0.011 0.000 1.223 350 S CB -0.444 62.751 63.200 -0.008 0.000 1.152 350 S HN 0.245 nan 8.310 nan 0.000 0.452 351 P HA 0.589 nan 4.420 nan 0.000 0.272 351 P C 0.345 177.603 177.300 -0.071 0.000 1.240 351 P CA 0.309 63.374 63.100 -0.058 0.000 0.791 351 P CB 0.830 32.466 31.700 -0.107 0.000 0.978 352 G N -0.477 108.268 108.800 -0.092 0.000 2.359 352 G HA2 0.072 3.927 3.960 -0.175 0.000 0.314 352 G HA3 0.072 3.927 3.960 -0.175 0.000 0.314 352 G C -1.553 173.276 174.900 -0.117 0.000 1.364 352 G CA -0.902 44.142 45.100 -0.094 0.000 0.978 352 G HN 0.639 nan 8.290 nan 0.000 0.615 353 K N 0.111 120.452 120.400 -0.100 0.000 2.339 353 K HA 0.471 4.686 4.320 -0.175 0.000 0.286 353 K C 0.261 176.828 176.600 -0.055 0.000 1.050 353 K CA -0.423 55.802 56.287 -0.102 0.000 0.956 353 K CB 0.233 32.693 32.500 -0.068 0.000 0.990 353 K HN 0.340 nan 8.250 nan 0.000 0.475 354 I N 5.163 125.702 120.570 -0.051 0.000 2.363 354 I HA -0.029 4.036 4.170 -0.175 0.000 0.292 354 I C 1.577 177.721 176.117 0.045 0.000 1.075 354 I CA -0.179 61.131 61.300 0.017 0.000 1.333 354 I CB 1.162 39.182 38.000 0.033 0.000 1.415 354 I HN 0.825 nan 8.210 nan 0.000 0.502 355 T N 2.951 117.536 114.554 0.053 0.000 3.014 355 T HA 0.045 4.290 4.350 -0.175 0.000 0.263 355 T C 0.889 175.640 174.700 0.085 0.000 1.078 355 T CA 0.314 62.448 62.100 0.057 0.000 1.135 355 T CB 0.184 69.073 68.868 0.036 0.000 0.895 355 T HN 0.543 nan 8.240 nan 0.000 0.480 356 R N -0.447 120.119 120.500 0.111 0.000 2.548 356 R HA 0.584 4.819 4.340 -0.175 0.000 0.280 356 R C -2.379 174.046 176.300 0.209 0.000 1.061 356 R CA -0.962 55.216 56.100 0.129 0.000 0.915 356 R CB 1.609 31.951 30.300 0.070 0.000 1.210 356 R HN 0.300 nan 8.270 nan 0.000 0.442 357 F N 3.260 123.254 119.950 0.073 0.000 2.561 357 F HA 0.464 4.887 4.527 -0.175 0.000 0.313 357 F C -1.540 174.315 175.800 0.093 0.000 1.126 357 F CA -0.564 57.479 58.000 0.071 0.000 0.918 357 F CB 1.760 40.811 39.000 0.085 0.000 1.199 357 F HN 0.708 nan 8.300 nan 0.000 0.444 358 H N 4.109 122.504 119.070 -1.126 0.000 2.934 358 H HA 0.699 5.151 4.556 -0.174 0.000 0.340 358 H C -1.391 173.229 175.328 -1.181 0.000 1.008 358 H CA -0.343 55.140 56.048 -0.941 0.000 1.317 358 H CB 1.633 31.137 29.762 -0.429 0.000 1.670 358 H HN 0.897 nan 8.280 nan 0.000 0.516 359 A N 6.003 127.953 122.820 -1.450 0.000 2.327 359 A HA 0.505 4.720 4.320 -0.175 0.000 0.283 359 A C -2.345 174.804 177.584 -0.724 0.000 1.127 359 A CA -1.473 49.891 52.037 -1.123 0.000 0.810 359 A CB 0.062 18.560 19.000 -0.835 0.000 1.066 359 A HN 0.611 nan 8.150 nan 0.000 0.492 360 P HA 0.427 nan 4.420 nan 0.000 0.274 360 P C 0.189 177.405 177.300 -0.139 0.000 1.246 360 P CA 0.152 63.112 63.100 -0.233 0.000 0.795 360 P CB 1.213 32.816 31.700 -0.161 0.000 1.006 361 G N -1.684 107.090 108.800 -0.044 0.000 3.105 361 G HA2 0.731 4.586 3.960 -0.175 0.000 0.277 361 G HA3 0.731 4.586 3.960 -0.175 0.000 0.277 361 G C -0.458 174.476 174.900 0.057 0.000 1.375 361 G CA -0.547 44.559 45.100 0.012 0.000 0.962 361 G HN 0.825 nan 8.290 nan 0.000 0.541 362 G N -1.914 106.939 108.800 0.087 0.000 2.525 362 G HA2 0.355 4.210 3.960 -0.175 0.000 0.685 362 G HA3 0.355 4.210 3.960 -0.175 0.000 0.685 362 G C -0.791 174.239 174.900 0.217 0.000 1.290 362 G CA -0.415 44.764 45.100 0.132 0.000 0.915 362 G HN 1.344 nan 8.290 nan 0.000 0.548 363 F N 2.205 122.189 119.950 0.056 0.000 2.543 363 F HA 0.473 4.896 4.527 -0.174 0.000 0.375 363 F C 1.638 177.500 175.800 0.102 0.000 1.075 363 F CA 0.690 58.734 58.000 0.073 0.000 1.225 363 F CB 0.602 39.642 39.000 0.066 0.000 1.099 363 F HN 2.189 nan 8.300 nan 0.000 0.561 364 G N 3.884 112.731 108.800 0.079 0.000 2.155 364 G HA2 -0.195 3.660 3.960 -0.175 0.000 0.257 364 G HA3 -0.195 3.660 3.960 -0.175 0.000 0.257 364 G C -0.414 174.548 174.900 0.103 0.000 0.983 364 G CA 0.212 45.319 45.100 0.013 0.000 0.676 364 G HN 0.748 nan 8.290 nan 0.000 0.528 365 V N 0.824 120.815 119.914 0.130 0.000 2.370 365 V HA 0.642 4.657 4.120 -0.175 0.000 0.279 365 V C 0.609 176.794 176.094 0.152 0.000 1.029 365 V CA -0.519 61.861 62.300 0.133 0.000 0.870 365 V CB 1.553 33.445 31.823 0.115 0.000 0.984 365 V HN 0.442 nan 8.190 nan 0.000 0.451 366 R N 5.069 125.670 120.500 0.168 0.000 2.439 366 R HA 0.321 4.556 4.340 -0.175 0.000 0.310 366 R C -1.410 175.045 176.300 0.258 0.000 0.955 366 R CA -0.579 55.624 56.100 0.171 0.000 0.853 366 R CB 1.349 31.711 30.300 0.103 0.000 1.171 366 R HN 0.850 nan 8.270 nan 0.000 0.449 367 W N 6.508 127.837 121.300 0.049 0.000 2.361 367 W HA 0.315 4.872 4.660 -0.170 0.000 0.314 367 W C -1.200 175.353 176.519 0.057 0.000 1.041 367 W CA -0.589 56.792 57.345 0.060 0.000 1.241 367 W CB 1.632 31.138 29.460 0.076 0.000 1.279 367 W HN 0.513 nan 8.180 nan 0.000 0.436 368 E N 4.813 124.691 120.200 -0.536 0.000 2.173 368 E HA 0.247 4.492 4.350 -0.175 0.000 0.249 368 E C -0.995 175.150 176.600 -0.759 0.000 0.923 368 E CA -0.109 56.000 56.400 -0.484 0.000 0.754 368 E CB 1.675 31.221 29.700 -0.256 0.000 1.177 368 E HN 0.308 nan 8.360 nan 0.000 0.430 369 S N 1.374 116.637 115.700 -0.728 0.000 2.542 369 S HA 0.159 4.524 4.470 -0.175 0.000 0.276 369 S C 0.328 174.778 174.600 -0.250 0.000 1.148 369 S CA -0.656 57.207 58.200 -0.561 0.000 0.886 369 S CB 0.561 63.207 63.200 -0.923 0.000 1.109 369 S HN 0.592 nan 8.310 nan 0.000 0.458 370 H N 3.506 122.430 119.070 -0.244 0.000 2.551 370 H HA 0.256 4.707 4.556 -0.175 0.000 0.266 370 H C 1.082 176.248 175.328 -0.269 0.000 0.964 370 H CA 0.259 56.186 56.048 -0.202 0.000 1.180 370 H CB -0.701 28.933 29.762 -0.214 0.000 1.408 370 H HN 0.681 nan 8.280 nan 0.000 0.563 371 I N 0.025 120.124 120.570 -0.784 0.000 2.836 371 I HA 0.280 4.345 4.170 -0.175 0.000 0.285 371 I C -0.665 175.107 176.117 -0.576 0.000 1.174 371 I CA -0.652 60.185 61.300 -0.772 0.000 1.405 371 I CB 0.426 38.033 38.000 -0.654 0.000 1.385 371 I HN 0.080 nan 8.210 nan 0.000 0.594 372 Y N 3.073 123.095 120.300 -0.465 0.000 2.656 372 Y HA 0.746 5.191 4.550 -0.176 0.000 0.334 372 Y C -0.539 175.386 175.900 0.043 0.000 1.179 372 Y CA -1.483 56.503 58.100 -0.191 0.000 1.050 372 Y CB 0.470 38.905 38.460 -0.041 0.000 1.308 372 Y HN 0.839 nan 8.280 nan 0.000 0.456 373 A N 1.263 124.311 122.820 0.380 0.000 2.524 373 A HA 0.457 4.672 4.320 -0.175 0.000 0.250 373 A C 1.408 179.137 177.584 0.241 0.000 1.078 373 A CA 0.967 53.176 52.037 0.287 0.000 0.761 373 A CB -1.193 17.978 19.000 0.285 0.000 1.012 373 A HN 2.286 nan 8.150 nan 0.000 0.500 374 G N 0.675 109.548 108.800 0.121 0.000 2.217 374 G HA2 -0.274 3.581 3.960 -0.175 0.000 0.246 374 G HA3 -0.274 3.581 3.960 -0.175 0.000 0.246 374 G C 0.193 175.092 174.900 -0.002 0.000 0.990 374 G CA 0.479 45.635 45.100 0.093 0.000 0.627 374 G HN 1.653 nan 8.290 nan 0.000 0.522 375 Y N 2.850 122.933 120.300 -0.362 0.000 2.425 375 Y HA 0.542 4.987 4.550 -0.175 0.000 0.331 375 Y C 0.498 176.240 175.900 -0.264 0.000 1.157 375 Y CA 0.643 58.399 58.100 -0.574 0.000 1.372 375 Y CB 0.917 38.595 38.460 -1.305 0.000 1.253 375 Y HN 0.075 nan 8.280 nan 0.000 0.536 376 T N 6.666 120.660 114.554 -0.934 0.000 2.767 376 T HA 0.315 4.560 4.350 -0.175 0.000 0.288 376 T C -0.700 173.415 174.700 -0.976 0.000 0.963 376 T CA -0.604 61.086 62.100 -0.683 0.000 1.019 376 T CB 0.632 69.294 68.868 -0.343 0.000 0.923 376 T HN 0.476 nan 8.240 nan 0.000 0.468 377 V N 7.790 127.418 119.914 -0.476 0.000 2.415 377 V HA 0.197 4.213 4.120 -0.175 0.000 0.267 377 V C -1.937 174.100 176.094 -0.096 0.000 1.042 377 V CA -1.670 60.532 62.300 -0.164 0.000 1.000 377 V CB 0.200 32.026 31.823 0.004 0.000 1.015 377 V HN 0.709 nan 8.190 nan 0.000 0.478 378 P HA 0.206 nan 4.420 nan 0.000 0.272 378 P C -2.003 175.194 177.300 -0.171 0.000 1.223 378 P CA -1.579 61.518 63.100 -0.005 0.000 0.784 378 P CB 0.219 32.113 31.700 0.324 0.000 0.923 379 P HA -0.053 nan 4.420 nan 0.000 0.236 379 P C 0.557 177.541 177.300 -0.527 0.000 1.177 379 P CA 1.140 63.943 63.100 -0.495 0.000 0.773 379 P CB -0.119 31.247 31.700 -0.555 0.000 0.878 380 Y N -1.385 118.707 120.300 -0.347 0.000 2.457 380 Y HA 0.013 4.458 4.550 -0.176 0.000 0.292 380 Y C 1.150 176.646 175.900 -0.672 0.000 1.125 380 Y CA 0.227 57.956 58.100 -0.619 0.000 1.254 380 Y CB -0.679 37.211 38.460 -0.951 0.000 1.012 380 Y HN -0.059 nan 8.280 nan 0.000 0.555 381 Y N -0.251 120.176 120.300 0.211 0.000 2.730 381 Y HA 0.225 4.669 4.550 -0.175 0.000 0.325 381 Y C 0.484 176.449 175.900 0.109 0.000 1.132 381 Y CA -2.176 56.036 58.100 0.187 0.000 1.206 381 Y CB 0.141 38.740 38.460 0.232 0.000 1.390 381 Y HN -0.124 nan 8.280 nan 0.000 0.555 382 D N -0.385 120.174 120.400 0.265 0.000 2.354 382 D HA -0.052 4.483 4.640 -0.175 0.000 0.238 382 D C 0.765 177.154 176.300 0.149 0.000 1.250 382 D CA 0.494 54.581 54.000 0.145 0.000 0.911 382 D CB 1.227 42.085 40.800 0.097 0.000 1.163 382 D HN 0.620 nan 8.370 nan 0.000 0.456 383 S N 0.051 115.816 115.700 0.109 0.000 2.558 383 S HA -0.009 4.356 4.470 -0.175 0.000 0.217 383 S C 1.227 175.898 174.600 0.118 0.000 0.975 383 S CA -0.487 57.778 58.200 0.108 0.000 0.912 383 S CB -0.221 63.032 63.200 0.089 0.000 0.776 383 S HN 0.546 nan 8.310 nan 0.000 0.526 384 M N 3.038 122.708 119.600 0.117 0.000 2.292 384 M HA 0.271 4.646 4.480 -0.175 0.000 0.342 384 M C 0.692 177.083 176.300 0.151 0.000 1.538 384 M CA -0.071 55.295 55.300 0.111 0.000 1.163 384 M CB 0.398 33.048 32.600 0.084 0.000 1.823 384 M HN 0.504 nan 8.290 nan 0.000 0.462 385 I N 1.280 121.927 120.570 0.129 0.000 3.854 385 I HA 0.526 4.591 4.170 -0.175 0.000 0.312 385 I C 0.648 176.756 176.117 -0.014 0.000 1.273 385 I CA -0.134 61.236 61.300 0.116 0.000 1.298 385 I CB 0.345 38.384 38.000 0.066 0.000 1.071 385 I HN 0.612 nan 8.210 nan 0.000 0.428 386 G N 1.058 109.833 108.800 -0.043 0.000 2.506 386 G HA2 0.540 4.395 3.960 -0.175 0.000 0.292 386 G HA3 0.540 4.395 3.960 -0.175 0.000 0.292 386 G C -1.918 172.856 174.900 -0.210 0.000 1.425 386 G CA -0.880 44.048 45.100 -0.286 0.000 0.788 386 G HN 0.067 nan 8.290 nan 0.000 0.490 387 K N -0.051 120.130 120.400 -0.364 0.000 2.471 387 K HA 0.508 4.723 4.320 -0.175 0.000 0.252 387 K C -1.548 175.019 176.600 -0.055 0.000 0.938 387 K CA -0.806 55.399 56.287 -0.136 0.000 0.796 387 K CB 2.799 35.230 32.500 -0.115 0.000 1.161 387 K HN 0.304 nan 8.250 nan 0.000 0.425 388 L N 4.856 126.191 121.223 0.187 0.000 2.265 388 L HA 0.496 4.731 4.340 -0.175 0.000 0.289 388 L C -1.405 175.576 176.870 0.185 0.000 1.033 388 L CA -0.496 54.551 54.840 0.344 0.000 0.814 388 L CB 0.610 42.913 42.059 0.408 0.000 1.203 388 L HN 0.522 nan 8.230 nan 0.000 0.423 389 I N 5.077 125.746 120.570 0.165 0.000 2.389 389 I HA 0.412 4.477 4.170 -0.175 0.000 0.288 389 I C -0.680 175.519 176.117 0.136 0.000 0.999 389 I CA -0.075 61.295 61.300 0.117 0.000 1.129 389 I CB 1.546 39.584 38.000 0.063 0.000 1.288 389 I HN 0.478 nan 8.210 nan 0.000 0.444 390 C N 5.376 124.757 119.300 0.134 0.000 2.379 390 C HA 0.555 4.910 4.460 -0.175 0.000 0.323 390 C C -0.436 174.644 174.990 0.150 0.000 1.262 390 C CA -0.824 58.272 59.018 0.129 0.000 1.581 390 C CB 0.781 28.581 27.740 0.100 0.000 2.221 390 C HN 0.695 nan 8.230 nan 0.000 0.497 391 Y N 1.528 121.827 120.300 -0.002 0.000 2.487 391 Y HA 0.804 5.248 4.550 -0.177 0.000 0.337 391 Y C 0.183 176.034 175.900 -0.082 0.000 1.076 391 Y CA 0.097 58.183 58.100 -0.024 0.000 1.115 391 Y CB 1.664 40.097 38.460 -0.045 0.000 1.235 391 Y HN 0.832 nan 8.280 nan 0.000 0.468 392 G N 2.871 111.089 108.800 -0.971 0.000 2.692 392 G HA2 0.214 4.070 3.960 -0.175 0.000 0.291 392 G HA3 0.214 4.070 3.960 -0.175 0.000 0.291 392 G C -0.552 173.812 174.900 -0.894 0.000 1.423 392 G CA -0.583 44.070 45.100 -0.744 0.000 0.843 392 G HN 0.644 nan 8.290 nan 0.000 0.486 393 E N -0.598 119.334 120.200 -0.446 0.000 2.333 393 E HA -0.088 4.157 4.350 -0.175 0.000 0.198 393 E C 0.422 176.920 176.600 -0.170 0.000 1.007 393 E CA 1.134 57.395 56.400 -0.231 0.000 0.845 393 E CB -0.233 29.417 29.700 -0.084 0.000 0.766 393 E HN 0.548 nan 8.360 nan 0.000 0.507 394 N N -1.199 117.385 118.700 -0.194 0.000 2.825 394 N HA 0.176 4.811 4.740 -0.175 0.000 0.253 394 N C 0.148 175.535 175.510 -0.206 0.000 1.426 394 N CA -0.850 52.112 53.050 -0.147 0.000 0.851 394 N CB 1.187 39.602 38.487 -0.119 0.000 1.470 394 N HN -0.189 nan 8.380 nan 0.000 0.517 395 R N -0.452 119.843 120.500 -0.340 0.000 2.091 395 R HA -0.150 4.086 4.340 -0.175 0.000 0.238 395 R C 0.194 176.298 176.300 -0.327 0.000 1.136 395 R CA 2.029 57.758 56.100 -0.618 0.000 0.959 395 R CB -0.420 29.313 30.300 -0.946 0.000 0.856 395 R HN 0.648 nan 8.270 nan 0.000 0.437 396 D N -0.306 119.952 120.400 -0.236 0.000 2.123 396 D HA -0.138 4.398 4.640 -0.175 0.000 0.196 396 D C 1.900 178.137 176.300 -0.104 0.000 0.992 396 D CA 1.231 55.143 54.000 -0.148 0.000 0.833 396 D CB -0.149 40.582 40.800 -0.116 0.000 0.954 396 D HN 0.099 nan 8.370 nan 0.000 0.455 397 V N 1.181 121.024 119.914 -0.118 0.000 2.358 397 V HA -0.209 3.806 4.120 -0.175 0.000 0.246 397 V C 2.490 178.529 176.094 -0.092 0.000 1.047 397 V CA 1.713 63.952 62.300 -0.102 0.000 1.035 397 V CB -0.775 30.971 31.823 -0.128 0.000 0.658 397 V HN 0.185 nan 8.190 nan 0.000 0.452 398 A N -0.035 122.719 122.820 -0.110 0.000 1.902 398 A HA -0.170 4.046 4.320 -0.175 0.000 0.217 398 A C 2.180 179.779 177.584 0.025 0.000 1.181 398 A CA 1.919 53.931 52.037 -0.043 0.000 0.623 398 A CB -0.523 18.482 19.000 0.009 0.000 0.818 398 A HN 0.506 nan 8.150 nan 0.000 0.443 399 I N -0.292 120.290 120.570 0.020 0.000 2.202 399 I HA -0.256 3.809 4.170 -0.175 0.000 0.242 399 I C 2.981 179.136 176.117 0.062 0.000 1.091 399 I CA 1.031 62.383 61.300 0.087 0.000 1.368 399 I CB -0.347 37.705 38.000 0.088 0.000 1.058 399 I HN 0.343 nan 8.210 nan 0.000 0.410 400 A N 0.808 123.641 122.820 0.021 0.000 1.908 400 A HA -0.227 3.988 4.320 -0.175 0.000 0.218 400 A C 2.393 179.992 177.584 0.026 0.000 1.181 400 A CA 1.666 53.715 52.037 0.019 0.000 0.627 400 A CB -0.599 18.401 19.000 0.001 0.000 0.818 400 A HN 0.326 nan 8.150 nan 0.000 0.445 401 R N -1.972 118.540 120.500 0.021 0.000 2.092 401 R HA -0.073 4.162 4.340 -0.175 0.000 0.231 401 R C 2.186 178.515 176.300 0.048 0.000 1.119 401 R CA 1.547 57.665 56.100 0.030 0.000 0.970 401 R CB -0.333 29.977 30.300 0.016 0.000 0.864 401 R HN 0.559 nan 8.270 nan 0.000 0.440 402 M N 1.366 121.003 119.600 0.061 0.000 2.117 402 M HA -0.144 4.231 4.480 -0.175 0.000 0.262 402 M C 1.592 177.926 176.300 0.056 0.000 1.065 402 M CA 1.791 57.134 55.300 0.072 0.000 1.114 402 M CB 0.037 32.693 32.600 0.095 0.000 1.361 402 M HN -0.121 nan 8.290 nan 0.000 0.408 403 K N -0.272 120.159 120.400 0.052 0.000 2.063 403 K HA -0.159 4.056 4.320 -0.175 0.000 0.208 403 K C 1.834 178.450 176.600 0.027 0.000 1.048 403 K CA 2.014 58.324 56.287 0.040 0.000 0.928 403 K CB -0.497 32.028 32.500 0.041 0.000 0.713 403 K HN 0.590 nan 8.250 nan 0.000 0.442 404 N N 0.352 119.068 118.700 0.027 0.000 2.142 404 N HA -0.136 4.499 4.740 -0.175 0.000 0.186 404 N C 1.918 177.435 175.510 0.012 0.000 1.023 404 N CA 0.772 53.834 53.050 0.020 0.000 0.852 404 N CB -0.099 38.404 38.487 0.026 0.000 0.998 404 N HN 0.173 nan 8.380 nan 0.000 0.424 405 A N 1.443 124.275 122.820 0.019 0.000 1.898 405 A HA -0.066 4.150 4.320 -0.175 0.000 0.216 405 A C 2.147 179.721 177.584 -0.018 0.000 1.181 405 A CA 0.967 53.007 52.037 0.005 0.000 0.620 405 A CB -0.716 18.306 19.000 0.036 0.000 0.819 405 A HN 0.163 nan 8.150 nan 0.000 0.442 406 L N -0.829 120.397 121.223 0.005 0.000 2.131 406 L HA -0.246 3.989 4.340 -0.175 0.000 0.210 406 L C 2.766 179.626 176.870 -0.017 0.000 1.092 406 L CA 1.402 56.242 54.840 0.001 0.000 0.759 406 L CB -0.419 41.653 42.059 0.021 0.000 0.903 406 L HN 0.491 nan 8.230 nan 0.000 0.435 407 Q N -0.521 119.270 119.800 -0.014 0.000 2.230 407 Q HA -0.165 4.070 4.340 -0.175 0.000 0.202 407 Q C 1.853 177.831 176.000 -0.037 0.000 0.963 407 Q CA 1.032 56.823 55.803 -0.020 0.000 0.866 407 Q CB 0.124 28.855 28.738 -0.012 0.000 0.931 407 Q HN 0.539 nan 8.270 nan 0.000 0.452 408 E N 0.107 120.280 120.200 -0.045 0.000 2.318 408 E HA -0.032 4.213 4.350 -0.175 0.000 0.193 408 E C -0.137 176.415 176.600 -0.080 0.000 0.998 408 E CA -0.207 56.164 56.400 -0.047 0.000 0.859 408 E CB 0.295 29.978 29.700 -0.028 0.000 0.812 408 E HN 0.078 nan 8.360 nan 0.000 0.492 409 L N 2.172 123.314 121.223 -0.136 0.000 2.530 409 L HA 0.123 4.358 4.340 -0.175 0.000 0.273 409 L C -0.672 176.116 176.870 -0.136 0.000 1.141 409 L CA 0.693 55.401 54.840 -0.220 0.000 0.905 409 L CB 0.076 42.004 42.059 -0.220 0.000 1.202 409 L HN -0.062 nan 8.230 nan 0.000 0.473 410 I N 6.954 127.421 120.570 -0.172 0.000 2.362 410 I HA 0.378 4.443 4.170 -0.175 0.000 0.289 410 I C -0.533 175.597 176.117 0.022 0.000 0.994 410 I CA -0.206 61.049 61.300 -0.074 0.000 1.158 410 I CB 1.161 39.120 38.000 -0.070 0.000 1.315 410 I HN 0.476 nan 8.210 nan 0.000 0.451 411 I N 5.608 126.240 120.570 0.103 0.000 2.542 411 I HA 0.308 4.373 4.170 -0.175 0.000 0.278 411 I C -1.224 174.958 176.117 0.109 0.000 1.069 411 I CA -0.511 60.905 61.300 0.194 0.000 1.100 411 I CB 1.139 39.276 38.000 0.228 0.000 1.204 411 I HN 0.403 nan 8.210 nan 0.000 0.470 412 D N 3.693 124.153 120.400 0.099 0.000 2.272 412 D HA 0.637 5.172 4.640 -0.175 0.000 0.247 412 D C 1.012 177.341 176.300 0.049 0.000 0.990 412 D CA 0.243 54.277 54.000 0.057 0.000 0.931 412 D CB 2.220 43.045 40.800 0.043 0.000 1.195 412 D HN 0.741 nan 8.370 nan 0.000 0.477 413 G N 0.139 108.955 108.800 0.027 0.000 2.234 413 G HA2 -0.197 3.658 3.960 -0.175 0.000 0.235 413 G HA3 -0.197 3.658 3.960 -0.175 0.000 0.235 413 G C 0.298 175.199 174.900 0.003 0.000 0.997 413 G CA 0.415 45.522 45.100 0.012 0.000 0.623 413 G HN 0.629 nan 8.290 nan 0.000 0.514 414 I N -3.185 117.392 120.570 0.012 0.000 2.969 414 I HA 0.800 4.865 4.170 -0.175 0.000 0.307 414 I C -0.493 175.630 176.117 0.010 0.000 1.149 414 I CA -1.631 59.672 61.300 0.005 0.000 1.008 414 I CB 1.781 39.786 38.000 0.008 0.000 1.232 414 I HN -0.232 nan 8.210 nan 0.000 0.435 415 K N 2.682 123.081 120.400 -0.002 0.000 2.218 415 K HA 0.475 4.690 4.320 -0.175 0.000 0.276 415 K C -0.138 176.466 176.600 0.008 0.000 1.022 415 K CA -0.104 56.177 56.287 -0.010 0.000 0.946 415 K CB 1.644 34.123 32.500 -0.035 0.000 1.000 415 K HN 0.954 nan 8.250 nan 0.000 0.468 416 T N -1.650 112.910 114.554 0.011 0.000 2.887 416 T HA 0.259 4.504 4.350 -0.175 0.000 0.292 416 T C 0.566 175.277 174.700 0.020 0.000 1.087 416 T CA -0.902 61.221 62.100 0.038 0.000 1.009 416 T CB 1.016 69.928 68.868 0.073 0.000 1.203 416 T HN 0.485 nan 8.240 nan 0.000 0.518 417 N N 0.536 119.269 118.700 0.055 0.000 2.314 417 N HA 0.037 4.672 4.740 -0.175 0.000 0.200 417 N C 1.376 176.921 175.510 0.058 0.000 1.135 417 N CA -0.157 52.930 53.050 0.061 0.000 0.835 417 N CB -0.587 37.980 38.487 0.133 0.000 0.989 417 N HN 0.384 nan 8.380 nan 0.000 0.478 418 V N 1.152 121.098 119.914 0.055 0.000 2.282 418 V HA -0.270 3.745 4.120 -0.175 0.000 0.249 418 V C 1.763 177.874 176.094 0.028 0.000 1.057 418 V CA 2.164 64.494 62.300 0.050 0.000 1.032 418 V CB -0.420 31.432 31.823 0.048 0.000 0.645 418 V HN 0.290 nan 8.190 nan 0.000 0.447 419 D N -0.399 120.009 120.400 0.013 0.000 2.178 419 D HA -0.137 4.398 4.640 -0.175 0.000 0.201 419 D C 1.966 178.271 176.300 0.009 0.000 0.980 419 D CA 1.122 55.125 54.000 0.004 0.000 0.842 419 D CB -0.206 40.587 40.800 -0.012 0.000 0.948 419 D HN 0.390 nan 8.370 nan 0.000 0.472 420 L N 1.086 122.320 121.223 0.019 0.000 2.056 420 L HA -0.159 4.076 4.340 -0.175 0.000 0.207 420 L C 2.054 178.940 176.870 0.026 0.000 1.078 420 L CA 1.626 56.491 54.840 0.042 0.000 0.749 420 L CB -0.507 41.614 42.059 0.103 0.000 0.901 420 L HN -0.124 nan 8.230 nan 0.000 0.433 421 Q N -0.136 119.677 119.800 0.023 0.000 2.124 421 Q HA -0.184 4.051 4.340 -0.175 0.000 0.202 421 Q C 2.389 178.378 176.000 -0.017 0.000 0.977 421 Q CA 2.161 57.961 55.803 -0.005 0.000 0.850 421 Q CB -0.386 28.363 28.738 0.019 0.000 0.901 421 Q HN 0.622 nan 8.270 nan 0.000 0.429 422 I N 0.427 121.000 120.570 0.005 0.000 2.208 422 I HA -0.302 3.763 4.170 -0.175 0.000 0.245 422 I C 2.522 178.646 176.117 0.012 0.000 1.097 422 I CA 1.222 62.528 61.300 0.010 0.000 1.363 422 I CB -0.215 37.793 38.000 0.013 0.000 1.051 422 I HN 0.157 nan 8.210 nan 0.000 0.413 423 R N 0.661 121.168 120.500 0.013 0.000 2.073 423 R HA -0.123 4.112 4.340 -0.175 0.000 0.234 423 R C 2.322 178.636 176.300 0.023 0.000 1.134 423 R CA 1.456 57.571 56.100 0.025 0.000 0.952 423 R CB -0.408 29.908 30.300 0.028 0.000 0.850 423 R HN 0.338 nan 8.270 nan 0.000 0.433 424 I N 0.455 121.010 120.570 -0.024 0.000 2.226 424 I HA -0.296 3.769 4.170 -0.175 0.000 0.245 424 I C 2.280 178.300 176.117 -0.162 0.000 1.100 424 I CA 1.107 62.342 61.300 -0.107 0.000 1.374 424 I CB -0.267 37.603 38.000 -0.216 0.000 1.057 424 I HN 0.151 nan 8.210 nan 0.000 0.413 425 M N 0.261 119.794 119.600 -0.113 0.000 2.159 425 M HA -0.145 4.230 4.480 -0.175 0.000 0.263 425 M C 1.572 177.968 176.300 0.160 0.000 1.063 425 M CA 1.557 56.880 55.300 0.038 0.000 1.110 425 M CB -1.399 31.229 32.600 0.047 0.000 1.374 425 M HN 0.256 nan 8.290 nan 0.000 0.411 426 N N 0.759 119.519 118.700 0.100 0.000 2.461 426 N HA -0.035 4.600 4.740 -0.175 0.000 0.188 426 N C 0.177 175.763 175.510 0.126 0.000 1.134 426 N CA 0.218 53.328 53.050 0.101 0.000 0.878 426 N CB -0.152 38.374 38.487 0.065 0.000 0.972 426 N HN 0.400 nan 8.380 nan 0.000 0.456 427 D N 1.484 121.986 120.400 0.171 0.000 2.371 427 D HA -0.047 4.488 4.640 -0.175 0.000 0.256 427 D C 1.075 177.494 176.300 0.198 0.000 1.193 427 D CA -0.011 54.110 54.000 0.202 0.000 0.881 427 D CB 1.245 42.206 40.800 0.267 0.000 1.143 427 D HN 0.367 nan 8.370 nan 0.000 0.473 428 E N 3.616 123.899 120.200 0.138 0.000 2.153 428 E HA -0.233 4.012 4.350 -0.175 0.000 0.194 428 E C 0.774 177.417 176.600 0.072 0.000 0.988 428 E CA 0.814 57.270 56.400 0.092 0.000 0.811 428 E CB -0.009 29.729 29.700 0.064 0.000 0.746 428 E HN 0.394 nan 8.360 nan 0.000 0.466 429 N N 0.387 119.121 118.700 0.056 0.000 2.171 429 N HA -0.102 4.533 4.740 -0.175 0.000 0.184 429 N C 1.651 177.125 175.510 -0.059 0.000 1.021 429 N CA 1.050 54.063 53.050 -0.061 0.000 0.854 429 N CB -0.423 37.903 38.487 -0.269 0.000 0.994 429 N HN 0.241 nan 8.380 nan 0.000 0.426 430 F N 2.376 122.259 119.950 -0.111 0.000 2.102 430 F HA -0.188 4.232 4.527 -0.178 0.000 0.298 430 F C 2.464 178.248 175.800 -0.027 0.000 1.105 430 F CA 1.448 59.411 58.000 -0.061 0.000 1.239 430 F CB -0.122 38.883 39.000 0.008 0.000 0.991 430 F HN -0.016 nan 8.300 nan 0.000 0.474 431 Q N -1.013 118.732 119.800 -0.091 0.000 2.135 431 Q HA -0.312 3.923 4.340 -0.175 0.000 0.204 431 Q C 2.049 177.935 176.000 -0.190 0.000 0.981 431 Q CA 2.044 57.752 55.803 -0.158 0.000 0.856 431 Q CB -0.463 28.278 28.738 0.005 0.000 0.902 431 Q HN 0.640 nan 8.270 nan 0.000 0.425 432 H N -0.709 118.252 119.070 -0.182 0.000 2.357 432 H HA 0.075 4.527 4.556 -0.175 0.000 0.301 432 H C 0.579 175.785 175.328 -0.202 0.000 1.082 432 H CA 1.445 57.398 56.048 -0.157 0.000 1.342 432 H CB -0.045 29.652 29.762 -0.109 0.000 1.389 432 H HN 0.288 nan 8.280 nan 0.000 0.511 433 G N -2.399 106.237 108.800 -0.273 0.000 2.663 433 G HA2 0.252 4.107 3.960 -0.175 0.000 0.686 433 G HA3 0.252 4.107 3.960 -0.175 0.000 0.686 433 G C 0.708 175.531 174.900 -0.130 0.000 1.288 433 G CA 0.123 45.042 45.100 -0.302 0.000 0.836 433 G HN 1.285 nan 8.290 nan 0.000 0.584 434 G N -1.421 107.335 108.800 -0.074 0.000 2.143 434 G HA2 0.157 4.013 3.960 -0.175 0.000 0.248 434 G HA3 0.157 4.013 3.960 -0.175 0.000 0.248 434 G C 0.977 175.894 174.900 0.030 0.000 0.991 434 G CA 1.480 46.588 45.100 0.013 0.000 0.689 434 G HN 2.808 nan 8.290 nan 0.000 0.522 435 T N -0.352 114.192 114.554 -0.016 0.000 2.940 435 T HA 0.444 4.689 4.350 -0.175 0.000 0.309 435 T C 0.837 175.577 174.700 0.066 0.000 1.056 435 T CA 0.202 62.265 62.100 -0.061 0.000 1.137 435 T CB 1.243 69.941 68.868 -0.282 0.000 0.976 435 T HN 0.945 nan 8.240 nan 0.000 0.547 436 N N 2.284 121.048 118.700 0.106 0.000 2.364 436 N HA 0.175 4.810 4.740 -0.175 0.000 0.264 436 N C 1.333 176.888 175.510 0.074 0.000 1.263 436 N CA -0.727 52.381 53.050 0.097 0.000 0.959 436 N CB 0.007 38.552 38.487 0.096 0.000 1.204 436 N HN 0.802 nan 8.380 nan 0.000 0.550 437 I N -4.134 116.394 120.570 -0.071 0.000 2.700 437 I HA -0.121 3.944 4.170 -0.175 0.000 0.261 437 I C 0.727 176.728 176.117 -0.193 0.000 1.219 437 I CA 1.200 62.410 61.300 -0.149 0.000 1.463 437 I CB -0.467 37.418 38.000 -0.192 0.000 1.092 437 I HN 0.420 nan 8.210 nan 0.000 0.452 438 H N -0.960 118.168 119.070 0.096 0.000 2.592 438 H HA 0.060 4.513 4.556 -0.172 0.000 0.265 438 H C 1.626 176.984 175.328 0.050 0.000 0.955 438 H CA 0.476 56.553 56.048 0.048 0.000 1.175 438 H CB -0.336 29.452 29.762 0.042 0.000 1.433 438 H HN 0.411 nan 8.280 nan 0.000 0.537 439 Y N 2.004 122.362 120.300 0.098 0.000 2.053 439 Y HA -0.295 4.149 4.550 -0.177 0.000 0.277 439 Y C 2.466 178.397 175.900 0.052 0.000 1.159 439 Y CA 1.450 59.597 58.100 0.079 0.000 1.125 439 Y CB -0.497 38.015 38.460 0.085 0.000 0.969 439 Y HN 0.103 nan 8.280 nan 0.000 0.492 440 L N 0.870 122.091 121.223 -0.004 0.000 2.013 440 L HA -0.254 3.982 4.340 -0.175 0.000 0.212 440 L C 2.142 178.919 176.870 -0.154 0.000 1.073 440 L CA 2.288 57.078 54.840 -0.084 0.000 0.753 440 L CB -0.995 41.058 42.059 -0.010 0.000 0.890 440 L HN 0.382 nan 8.230 nan 0.000 0.432 441 E N -0.963 119.168 120.200 -0.116 0.000 2.150 441 E HA -0.231 4.014 4.350 -0.175 0.000 0.193 441 E C 2.179 178.710 176.600 -0.116 0.000 0.985 441 E CA 1.129 57.465 56.400 -0.106 0.000 0.814 441 E CB -0.043 29.604 29.700 -0.087 0.000 0.752 441 E HN 0.474 nan 8.360 nan 0.000 0.466 442 K N 0.807 121.115 120.400 -0.153 0.000 2.057 442 K HA -0.136 4.079 4.320 -0.175 0.000 0.206 442 K C 2.164 178.637 176.600 -0.213 0.000 1.050 442 K CA 0.911 57.101 56.287 -0.162 0.000 0.935 442 K CB 0.007 32.415 32.500 -0.152 0.000 0.715 442 K HN -0.074 nan 8.250 nan 0.000 0.439 443 K N 1.085 121.269 120.400 -0.360 0.000 2.057 443 K HA -0.119 4.097 4.320 -0.175 0.000 0.207 443 K C 1.819 178.344 176.600 -0.126 0.000 1.049 443 K CA 1.197 57.310 56.287 -0.289 0.000 0.931 443 K CB 0.038 32.312 32.500 -0.377 0.000 0.714 443 K HN 0.101 nan 8.250 nan 0.000 0.440 444 L N -0.699 120.467 121.223 -0.096 0.000 2.418 444 L HA 0.121 4.356 4.340 -0.175 0.000 0.218 444 L C 1.186 178.046 176.870 -0.017 0.000 1.125 444 L CA 0.541 55.367 54.840 -0.024 0.000 0.835 444 L CB 0.037 42.110 42.059 0.023 0.000 0.953 444 L HN 0.547 nan 8.230 nan 0.000 0.454 445 G N 0.914 109.688 108.800 -0.044 0.000 2.137 445 G HA2 -0.259 3.596 3.960 -0.175 0.000 0.237 445 G HA3 -0.259 3.596 3.960 -0.175 0.000 0.237 445 G C 0.039 174.925 174.900 -0.024 0.000 1.002 445 G CA -0.230 44.851 45.100 -0.032 0.000 0.702 445 G HN 0.210 nan 8.290 nan 0.000 0.515 446 L N 0.098 121.301 121.223 -0.033 0.000 2.326 446 L HA 0.711 4.946 4.340 -0.175 0.000 0.278 446 L C 0.968 177.812 176.870 -0.044 0.000 1.092 446 L CA -0.049 54.770 54.840 -0.035 0.000 0.810 446 L CB 0.946 42.971 42.059 -0.057 0.000 1.153 446 L HN 0.399 nan 8.230 nan 0.000 0.439 447 Q N 2.764 122.544 119.800 -0.034 0.000 2.267 447 Q HA 0.261 4.496 4.340 -0.175 0.000 0.255 447 Q C -0.140 175.838 176.000 -0.036 0.000 0.923 447 Q CA -0.587 55.197 55.803 -0.031 0.000 0.925 447 Q CB 0.495 29.221 28.738 -0.019 0.000 1.195 447 Q HN 0.654 nan 8.270 nan 0.000 0.417 448 E N 0.948 121.128 120.200 -0.033 0.000 2.414 448 E HA 0.487 4.732 4.350 -0.175 0.000 0.263 448 E C 0.122 176.734 176.600 0.020 0.000 1.000 448 E CA 0.779 57.164 56.400 -0.025 0.000 0.914 448 E CB 0.717 30.421 29.700 0.005 0.000 0.948 448 E HN 0.800 nan 8.360 nan 0.000 0.444 449 K N 0.000 120.432 120.400 0.053 0.000 2.780 449 K HA 0.000 4.215 4.320 -0.175 0.000 0.191 449 K CA 0.000 56.342 56.287 0.091 0.000 0.838 449 K CB 0.000 nan 32.500 nan 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543