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 3fs8_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNISKSAIIK EGVIIGENVT IEDNVYIDYG CIIRDNVHIK KGSFIGARSI DATA SEQUENCE LGEYLVDFYN DRINKKHPLI IGENALIRTE NVIYGDTIIG DNFQTGHKVT DATA SEQUENCE IRENTKIGNN VKIGTLSDIQ HHVYIGNYVN IHSNVFVGEK SIIKDFVWLF DATA SEQUENCE PHVVLTNDPT PPSNELLGVT IELFAVIAAR SVVLPGIHIN EDALVGAGAV DATA SEQUENCE VTKDVPKETV VVGNPAREIC SIRKIKNKIT GEQVYPWRYT FKRGMPWEET DATA SEQUENCE DYDTWIKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.474 175.510 -0.060 0.000 1.280 3 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 3 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 4 N N 0.817 119.473 118.700 -0.073 0.000 2.710 4 N HA 0.422 5.162 4.740 -0.001 0.000 0.244 4 N C -1.919 173.546 175.510 -0.074 0.000 1.321 4 N CA -0.122 52.882 53.050 -0.076 0.000 0.758 4 N CB 0.032 38.460 38.487 -0.098 0.000 1.284 4 N HN 0.493 nan 8.380 nan 0.000 0.530 5 I N 0.759 121.295 120.570 -0.057 0.000 2.339 5 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 5 I C 0.747 176.839 176.117 -0.042 0.000 0.994 5 I CA -0.928 60.341 61.300 -0.051 0.000 1.191 5 I CB 1.692 39.661 38.000 -0.052 0.000 1.343 5 I HN 0.332 nan 8.210 nan 0.000 0.458 6 S N 4.997 120.676 115.700 -0.035 0.000 2.558 6 S HA 0.046 4.515 4.470 -0.001 0.000 0.288 6 S C 1.301 175.883 174.600 -0.029 0.000 1.318 6 S CA -0.160 58.024 58.200 -0.026 0.000 1.056 6 S CB 0.595 63.787 63.200 -0.014 0.000 0.853 6 S HN 0.522 nan 8.310 nan 0.000 0.505 7 K N 2.395 122.780 120.400 -0.024 0.000 2.283 7 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 7 K C 1.991 178.576 176.600 -0.025 0.000 1.048 7 K CA 1.281 57.553 56.287 -0.025 0.000 0.948 7 K CB -0.468 32.021 32.500 -0.019 0.000 0.742 7 K HN 0.782 nan 8.250 nan 0.000 0.458 8 S N -0.218 115.471 115.700 -0.018 0.000 2.558 8 S HA 0.211 4.681 4.470 -0.001 0.000 0.217 8 S C 0.895 175.484 174.600 -0.019 0.000 0.975 8 S CA -0.282 57.911 58.200 -0.012 0.000 0.912 8 S CB 0.064 63.265 63.200 0.002 0.000 0.776 8 S HN 0.171 nan 8.310 nan 0.000 0.526 9 A N 1.563 124.363 122.820 -0.033 0.000 2.462 9 A HA 0.590 4.910 4.320 -0.001 0.000 0.243 9 A C -0.111 177.411 177.584 -0.102 0.000 1.076 9 A CA -0.267 51.738 52.037 -0.054 0.000 0.773 9 A CB -0.162 18.802 19.000 -0.059 0.000 1.010 9 A HN 0.508 nan 8.150 nan 0.000 0.493 10 I N 2.339 122.807 120.570 -0.170 0.000 2.378 10 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 10 I C -0.476 175.384 176.117 -0.429 0.000 0.992 10 I CA 0.097 61.208 61.300 -0.315 0.000 1.154 10 I CB 1.365 39.080 38.000 -0.475 0.000 1.315 10 I HN 0.475 nan 8.210 nan 0.000 0.448 11 I N 7.360 127.726 120.570 -0.341 0.000 2.466 11 I HA 0.267 4.436 4.170 -0.001 0.000 0.279 11 I C -0.180 175.768 176.117 -0.281 0.000 1.033 11 I CA -0.960 60.161 61.300 -0.299 0.000 1.123 11 I CB 0.891 38.782 38.000 -0.182 0.000 1.237 11 I HN 0.459 nan 8.210 nan 0.000 0.460 12 K N 4.154 124.331 120.400 -0.371 0.000 2.156 12 K HA 0.106 4.425 4.320 -0.001 0.000 0.242 12 K C 0.272 176.823 176.600 -0.080 0.000 1.033 12 K CA -0.369 55.732 56.287 -0.310 0.000 0.878 12 K CB 0.848 32.950 32.500 -0.663 0.000 1.057 12 K HN 0.592 nan 8.250 nan 0.000 0.505 13 E N -0.419 119.842 120.200 0.100 0.000 2.437 13 E HA 0.023 4.372 4.350 -0.001 0.000 0.263 13 E C 0.703 177.405 176.600 0.171 0.000 1.030 13 E CA 0.935 57.436 56.400 0.168 0.000 0.934 13 E CB 0.016 29.859 29.700 0.237 0.000 0.943 13 E HN 0.681 nan 8.360 nan 0.000 0.444 14 G N 2.253 111.102 108.800 0.080 0.000 2.212 14 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.266 14 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.266 14 G C 0.268 175.184 174.900 0.027 0.000 0.978 14 G CA 0.213 45.346 45.100 0.055 0.000 0.632 14 G HN 0.552 nan 8.290 nan 0.000 0.537 15 V N 2.255 122.173 119.914 0.007 0.000 2.673 15 V HA 0.310 4.429 4.120 -0.001 0.000 0.303 15 V C 1.060 177.136 176.094 -0.031 0.000 1.046 15 V CA 0.356 62.639 62.300 -0.027 0.000 1.126 15 V CB 1.198 32.981 31.823 -0.066 0.000 0.934 15 V HN 0.304 nan 8.190 nan 0.000 0.487 16 I N 5.761 126.307 120.570 -0.039 0.000 2.389 16 I HA 0.474 4.643 4.170 -0.001 0.000 0.288 16 I C -0.348 175.737 176.117 -0.054 0.000 0.999 16 I CA -0.268 61.008 61.300 -0.040 0.000 1.129 16 I CB 1.662 39.639 38.000 -0.038 0.000 1.288 16 I HN 0.438 nan 8.210 nan 0.000 0.444 17 I N 4.875 125.416 120.570 -0.049 0.000 2.474 17 I HA 0.482 4.652 4.170 -0.001 0.000 0.294 17 I C 0.721 176.811 176.117 -0.046 0.000 1.005 17 I CA -0.325 60.943 61.300 -0.053 0.000 1.113 17 I CB 1.991 39.959 38.000 -0.052 0.000 1.289 17 I HN 0.598 nan 8.210 nan 0.000 0.436 18 G N 4.855 113.624 108.800 -0.051 0.000 2.882 18 G HA2 0.366 4.325 3.960 -0.001 0.000 0.164 18 G HA3 0.366 4.325 3.960 -0.001 0.000 0.164 18 G C -0.303 174.579 174.900 -0.031 0.000 1.429 18 G CA -0.086 44.991 45.100 -0.038 0.000 1.059 18 G HN 0.497 nan 8.290 nan 0.000 0.581 19 E N -0.142 120.044 120.200 -0.024 0.000 2.222 19 E HA 0.265 4.615 4.350 -0.001 0.000 0.267 19 E C -0.284 176.298 176.600 -0.029 0.000 0.963 19 E CA -0.761 55.625 56.400 -0.023 0.000 0.837 19 E CB 1.394 31.086 29.700 -0.013 0.000 1.183 19 E HN 0.468 nan 8.360 nan 0.000 0.403 20 N N -0.104 118.575 118.700 -0.034 0.000 2.725 20 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 20 N C -1.625 173.857 175.510 -0.047 0.000 1.031 20 N CA 0.351 53.377 53.050 -0.040 0.000 0.720 20 N CB -0.710 37.759 38.487 -0.031 0.000 0.930 20 N HN 0.116 nan 8.380 nan 0.000 0.543 21 V N 0.479 120.360 119.914 -0.055 0.000 2.513 21 V HA 0.586 4.706 4.120 -0.001 0.000 0.299 21 V C 0.518 176.559 176.094 -0.088 0.000 1.035 21 V CA -0.384 61.882 62.300 -0.057 0.000 0.889 21 V CB 2.133 33.925 31.823 -0.051 0.000 0.988 21 V HN 0.237 nan 8.190 nan 0.000 0.440 22 T N 6.024 120.507 114.554 -0.119 0.000 2.812 22 T HA 0.644 4.994 4.350 -0.001 0.000 0.282 22 T C -0.526 174.123 174.700 -0.085 0.000 0.990 22 T CA -0.124 61.860 62.100 -0.194 0.000 0.960 22 T CB 0.863 69.419 68.868 -0.520 0.000 0.948 22 T HN 0.391 nan 8.240 nan 0.000 0.438 23 I N 3.249 123.787 120.570 -0.053 0.000 2.411 23 I HA 0.322 4.491 4.170 -0.001 0.000 0.284 23 I C 0.649 176.767 176.117 0.003 0.000 1.012 23 I CA -0.730 60.568 61.300 -0.003 0.000 1.119 23 I CB 1.592 39.576 38.000 -0.028 0.000 1.261 23 I HN 0.550 nan 8.210 nan 0.000 0.448 24 E N 3.863 124.092 120.200 0.050 0.000 2.620 24 E HA 0.120 4.470 4.350 -0.001 0.000 0.255 24 E C -0.661 175.954 176.600 0.023 0.000 1.346 24 E CA -0.769 55.657 56.400 0.044 0.000 1.013 24 E CB 0.637 30.392 29.700 0.091 0.000 1.131 24 E HN 0.400 nan 8.360 nan 0.000 0.608 25 D N 1.685 122.098 120.400 0.023 0.000 2.472 25 D HA -0.043 4.596 4.640 -0.001 0.000 0.237 25 D C -0.044 176.272 176.300 0.027 0.000 1.141 25 D CA 0.515 54.526 54.000 0.018 0.000 0.875 25 D CB 0.092 40.904 40.800 0.019 0.000 1.192 25 D HN 0.350 nan 8.370 nan 0.000 0.450 26 N N -0.113 118.603 118.700 0.027 0.000 2.721 26 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 26 N C -0.738 174.813 175.510 0.069 0.000 1.072 26 N CA 0.321 53.399 53.050 0.047 0.000 0.710 26 N CB -1.249 37.266 38.487 0.047 0.000 0.993 26 N HN 0.120 nan 8.380 nan 0.000 0.547 27 V N 0.488 120.431 119.914 0.047 0.000 2.617 27 V HA 0.404 4.524 4.120 -0.001 0.000 0.298 27 V C 0.007 176.137 176.094 0.060 0.000 1.048 27 V CA -0.579 61.754 62.300 0.054 0.000 0.964 27 V CB 1.729 33.562 31.823 0.017 0.000 1.004 27 V HN 0.265 nan 8.190 nan 0.000 0.466 28 Y N 4.564 124.805 120.300 -0.098 0.000 2.326 28 Y HA 0.596 5.146 4.550 0.000 0.000 0.329 28 Y C -0.466 175.203 175.900 -0.385 0.000 0.973 28 Y CA -0.919 57.072 58.100 -0.183 0.000 1.162 28 Y CB 1.325 39.735 38.460 -0.082 0.000 1.147 28 Y HN 0.453 nan 8.280 nan 0.000 0.456 29 I N 5.776 126.180 120.570 -0.277 0.000 2.359 29 I HA 0.182 4.352 4.170 -0.001 0.000 0.284 29 I C -0.228 175.698 176.117 -0.318 0.000 1.018 29 I CA -0.580 60.555 61.300 -0.275 0.000 1.173 29 I CB 0.954 38.827 38.000 -0.212 0.000 1.326 29 I HN 0.655 nan 8.210 nan 0.000 0.462 30 D N 4.643 124.882 120.400 -0.269 0.000 2.363 30 D HA 0.071 4.711 4.640 -0.001 0.000 0.240 30 D C -0.332 175.879 176.300 -0.148 0.000 1.236 30 D CA 0.177 54.066 54.000 -0.185 0.000 0.927 30 D CB 0.542 41.316 40.800 -0.044 0.000 1.150 30 D HN 0.133 nan 8.370 nan 0.000 0.458 31 Y N 0.100 120.412 120.300 0.020 0.000 2.996 31 Y HA 0.110 4.659 4.550 -0.002 0.000 0.347 31 Y C 1.938 177.834 175.900 -0.006 0.000 1.276 31 Y CA 1.155 59.257 58.100 0.003 0.000 1.601 31 Y CB -0.387 38.090 38.460 0.029 0.000 1.193 31 Y HN 0.578 nan 8.280 nan 0.000 0.582 32 G N 0.974 109.865 108.800 0.152 0.000 2.155 32 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 32 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 32 G C 0.173 175.089 174.900 0.026 0.000 0.983 32 G CA -0.175 44.970 45.100 0.076 0.000 0.676 32 G HN 0.788 nan 8.290 nan 0.000 0.528 33 C N 0.111 119.409 119.300 -0.003 0.000 2.689 33 C HA 0.544 5.003 4.460 -0.001 0.000 0.409 33 C C 1.117 176.078 174.990 -0.047 0.000 1.293 33 C CA -0.149 58.851 59.018 -0.031 0.000 2.136 33 C CB 0.058 27.762 27.740 -0.060 0.000 2.719 33 C HN 0.414 nan 8.230 nan 0.000 0.644 34 I N 3.945 124.476 120.570 -0.064 0.000 2.382 34 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 34 I C -0.540 175.510 176.117 -0.112 0.000 1.002 34 I CA -0.109 61.138 61.300 -0.088 0.000 1.135 34 I CB 0.820 38.753 38.000 -0.110 0.000 1.288 34 I HN 0.368 nan 8.210 nan 0.000 0.448 35 I N 6.857 127.365 120.570 -0.103 0.000 2.328 35 I HA 0.389 4.559 4.170 -0.001 0.000 0.287 35 I C 0.589 176.631 176.117 -0.124 0.000 1.012 35 I CA -0.399 60.838 61.300 -0.105 0.000 1.195 35 I CB 0.693 38.646 38.000 -0.079 0.000 1.350 35 I HN 0.529 nan 8.210 nan 0.000 0.464 36 R N 3.416 123.813 120.500 -0.170 0.000 2.580 36 R HA 0.271 4.610 4.340 -0.001 0.000 0.267 36 R C -0.359 175.872 176.300 -0.116 0.000 1.125 36 R CA -0.902 55.079 56.100 -0.199 0.000 1.188 36 R CB 0.789 30.865 30.300 -0.374 0.000 1.155 36 R HN 0.450 nan 8.270 nan 0.000 0.586 37 D N 1.711 122.064 120.400 -0.079 0.000 2.390 37 D HA -0.056 4.584 4.640 -0.001 0.000 0.236 37 D C 0.151 176.434 176.300 -0.028 0.000 1.189 37 D CA 0.443 54.422 54.000 -0.036 0.000 0.887 37 D CB 0.171 40.970 40.800 -0.002 0.000 1.198 37 D HN 0.408 nan 8.370 nan 0.000 0.444 38 N N -0.712 117.977 118.700 -0.019 0.000 2.708 38 N HA -0.153 4.586 4.740 -0.001 0.000 0.255 38 N C -1.242 174.270 175.510 0.004 0.000 1.046 38 N CA 0.303 53.350 53.050 -0.006 0.000 0.715 38 N CB -1.145 37.345 38.487 0.004 0.000 0.895 38 N HN 0.128 nan 8.380 nan 0.000 0.545 39 V N 0.639 120.553 119.914 -0.000 0.000 2.588 39 V HA 0.320 4.440 4.120 -0.001 0.000 0.304 39 V C 0.116 176.252 176.094 0.071 0.000 1.042 39 V CA -0.693 61.617 62.300 0.017 0.000 0.877 39 V CB 2.332 34.144 31.823 -0.019 0.000 0.996 39 V HN 0.433 nan 8.190 nan 0.000 0.425 40 H N 5.106 124.152 119.070 -0.040 0.000 2.708 40 H HA 0.640 5.195 4.556 -0.001 0.000 0.320 40 H C -1.192 174.113 175.328 -0.038 0.000 0.991 40 H CA -0.855 55.171 56.048 -0.037 0.000 1.243 40 H CB 1.225 30.967 29.762 -0.033 0.000 1.446 40 H HN 0.590 nan 8.280 nan 0.000 0.502 41 I N 6.293 127.037 120.570 0.289 0.000 2.330 41 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 41 I C -0.076 176.114 176.117 0.123 0.000 1.001 41 I CA -0.727 60.634 61.300 0.102 0.000 1.193 41 I CB 1.358 39.389 38.000 0.051 0.000 1.345 41 I HN 0.447 nan 8.210 nan 0.000 0.461 42 K N 5.739 126.120 120.400 -0.031 0.000 2.276 42 K HA 0.155 4.475 4.320 -0.001 0.000 0.259 42 K C 0.091 176.704 176.600 0.023 0.000 1.001 42 K CA -0.682 55.592 56.287 -0.023 0.000 0.927 42 K CB 0.618 33.041 32.500 -0.129 0.000 0.969 42 K HN 0.551 nan 8.250 nan 0.000 0.490 43 K N -0.293 120.127 120.400 0.034 0.000 2.561 43 K HA -0.046 4.274 4.320 -0.001 0.000 0.280 43 K C 0.786 177.405 176.600 0.032 0.000 0.975 43 K CA 0.552 56.860 56.287 0.034 0.000 1.024 43 K CB -0.115 32.405 32.500 0.033 0.000 0.883 43 K HN 0.784 nan 8.250 nan 0.000 0.496 44 G N 1.382 110.207 108.800 0.042 0.000 2.184 44 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.264 44 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.264 44 G C -0.092 174.850 174.900 0.070 0.000 0.975 44 G CA 0.430 45.560 45.100 0.050 0.000 0.642 44 G HN 0.697 nan 8.290 nan 0.000 0.536 45 S N -0.278 115.464 115.700 0.069 0.000 2.592 45 S HA 0.593 5.062 4.470 -0.001 0.000 0.271 45 S C -0.344 174.342 174.600 0.143 0.000 1.326 45 S CA -0.185 58.071 58.200 0.094 0.000 1.024 45 S CB 1.319 64.558 63.200 0.065 0.000 0.921 45 S HN 0.690 nan 8.310 nan 0.000 0.527 46 F N 3.259 123.216 119.950 0.011 0.000 2.444 46 F HA 0.564 5.091 4.527 -0.000 0.000 0.342 46 F C -1.059 174.750 175.800 0.015 0.000 1.121 46 F CA -0.948 57.059 58.000 0.013 0.000 0.997 46 F CB 0.603 39.556 39.000 -0.078 0.000 1.130 46 F HN 0.273 nan 8.300 nan 0.000 0.454 47 I N 5.951 126.240 120.570 -0.469 0.000 2.382 47 I HA 0.297 4.466 4.170 -0.001 0.000 0.285 47 I C 0.739 176.636 176.117 -0.367 0.000 1.007 47 I CA -0.589 60.574 61.300 -0.228 0.000 1.142 47 I CB 0.678 38.595 38.000 -0.139 0.000 1.289 47 I HN 0.726 nan 8.210 nan 0.000 0.453 48 G N 4.520 113.325 108.800 0.009 0.000 2.554 48 G HA2 0.350 4.309 3.960 -0.001 0.000 0.238 48 G HA3 0.350 4.309 3.960 -0.001 0.000 0.238 48 G C 0.406 175.344 174.900 0.063 0.000 1.259 48 G CA -0.271 44.929 45.100 0.167 0.000 0.843 48 G HN 0.845 nan 8.290 nan 0.000 0.582 49 A N 1.738 124.632 122.820 0.123 0.000 2.587 49 A HA 0.312 4.632 4.320 -0.001 0.000 0.235 49 A C 1.436 179.077 177.584 0.095 0.000 1.044 49 A CA 0.719 52.827 52.037 0.119 0.000 0.754 49 A CB -0.157 18.965 19.000 0.204 0.000 0.968 49 A HN 1.155 nan 8.150 nan 0.000 0.509 50 R N 0.347 120.888 120.500 0.068 0.000 3.875 50 R HA -0.145 4.194 4.340 -0.001 0.000 0.321 50 R C 0.250 176.567 176.300 0.028 0.000 1.196 50 R CA 0.807 56.935 56.100 0.047 0.000 0.868 50 R CB -2.606 27.730 30.300 0.059 0.000 1.333 50 R HN 0.657 nan 8.270 nan 0.000 0.522 51 S N 0.474 116.185 115.700 0.018 0.000 2.614 51 S HA 0.519 4.988 4.470 -0.001 0.000 0.265 51 S C 0.666 175.251 174.600 -0.026 0.000 1.303 51 S CA -0.187 58.017 58.200 0.007 0.000 1.000 51 S CB 1.060 64.264 63.200 0.007 0.000 0.935 51 S HN 0.210 nan 8.310 nan 0.000 0.551 52 I N 2.261 122.806 120.570 -0.042 0.000 2.439 52 I HA 0.345 4.514 4.170 -0.001 0.000 0.283 52 I C -1.018 175.036 176.117 -0.106 0.000 1.023 52 I CA -0.272 60.971 61.300 -0.095 0.000 1.100 52 I CB 1.017 38.947 38.000 -0.116 0.000 1.238 52 I HN 0.252 nan 8.210 nan 0.000 0.445 53 L N 5.153 126.306 121.223 -0.117 0.000 2.317 53 L HA 0.625 4.965 4.340 -0.001 0.000 0.281 53 L C 0.968 177.746 176.870 -0.153 0.000 1.024 53 L CA -0.586 54.192 54.840 -0.103 0.000 0.810 53 L CB 1.686 43.705 42.059 -0.067 0.000 1.240 53 L HN 0.925 nan 8.230 nan 0.000 0.427 54 G N 1.579 110.295 108.800 -0.140 0.000 2.182 54 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 54 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 54 G C 0.080 174.797 174.900 -0.305 0.000 1.042 54 G CA 0.155 45.160 45.100 -0.157 0.000 0.775 54 G HN 0.769 nan 8.290 nan 0.000 0.501 55 E N -0.006 119.959 120.200 -0.392 0.000 2.481 55 E HA 0.230 4.580 4.350 -0.001 0.000 0.263 55 E C 0.439 176.642 176.600 -0.661 0.000 0.992 55 E CA -0.250 55.760 56.400 -0.650 0.000 0.938 55 E CB 0.036 29.271 29.700 -0.774 0.000 0.933 55 E HN 0.336 nan 8.360 nan 0.000 0.453 56 Y N 3.737 123.719 120.300 -0.530 0.000 2.721 56 Y HA 0.057 4.606 4.550 -0.001 0.000 0.329 56 Y C 0.383 176.158 175.900 -0.208 0.000 1.211 56 Y CA 0.032 57.879 58.100 -0.421 0.000 1.512 56 Y CB -0.179 37.911 38.460 -0.618 0.000 1.249 56 Y HN 0.416 nan 8.280 nan 0.000 0.549 57 L N 2.778 124.053 121.223 0.087 0.000 2.475 57 L HA 0.089 4.429 4.340 -0.001 0.000 0.253 57 L C 1.562 178.586 176.870 0.257 0.000 1.198 57 L CA 0.230 55.151 54.840 0.135 0.000 0.814 57 L CB 0.337 42.275 42.059 -0.202 0.000 1.134 57 L HN 0.601 nan 8.230 nan 0.000 0.478 58 V N 1.255 121.319 119.914 0.251 0.000 2.392 58 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 58 V C 1.868 178.137 176.094 0.292 0.000 1.059 58 V CA 2.173 64.664 62.300 0.318 0.000 1.051 58 V CB -0.566 31.358 31.823 0.168 0.000 0.658 58 V HN 1.109 nan 8.190 nan 0.000 0.455 59 D N -0.942 119.566 120.400 0.180 0.000 2.309 59 D HA -0.273 4.366 4.640 -0.001 0.000 0.212 59 D C 1.912 178.266 176.300 0.091 0.000 0.968 59 D CA 1.386 55.469 54.000 0.139 0.000 0.882 59 D CB -0.770 40.127 40.800 0.163 0.000 0.918 59 D HN 0.555 nan 8.370 nan 0.000 0.503 60 F N 1.018 120.909 119.950 -0.099 0.000 2.146 60 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 60 F C 1.589 177.144 175.800 -0.408 0.000 1.096 60 F CA 0.990 58.773 58.000 -0.362 0.000 1.275 60 F CB -0.484 38.053 39.000 -0.771 0.000 1.008 60 F HN -0.151 nan 8.300 nan 0.000 0.480 61 Y N 0.404 120.617 120.300 -0.146 0.000 2.574 61 Y HA -0.130 4.420 4.550 -0.001 0.000 0.294 61 Y C 2.180 177.947 175.900 -0.222 0.000 1.142 61 Y CA 0.721 58.681 58.100 -0.233 0.000 1.314 61 Y CB -1.168 37.278 38.460 -0.022 0.000 0.991 61 Y HN 0.123 nan 8.280 nan 0.000 0.555 62 N N 0.612 119.269 118.700 -0.073 0.000 2.069 62 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 62 N C 0.733 176.163 175.510 -0.133 0.000 1.031 62 N CA 1.985 54.997 53.050 -0.064 0.000 0.852 62 N CB -0.259 38.199 38.487 -0.049 0.000 1.018 62 N HN 0.594 nan 8.380 nan 0.000 0.423 63 D N -2.337 117.919 120.400 -0.241 0.000 2.562 63 D HA 0.181 4.820 4.640 -0.001 0.000 0.246 63 D C -0.264 175.796 176.300 -0.401 0.000 1.347 63 D CA -0.291 53.562 54.000 -0.246 0.000 0.800 63 D CB -0.093 40.608 40.800 -0.166 0.000 1.111 63 D HN -0.037 nan 8.370 nan 0.000 0.508 64 R N -0.245 119.796 120.500 -0.765 0.000 3.651 64 R HA -0.155 4.185 4.340 -0.001 0.000 0.292 64 R C -0.759 175.035 176.300 -0.844 0.000 1.161 64 R CA 0.543 55.886 56.100 -1.262 0.000 0.787 64 R CB -2.017 27.888 30.300 -0.660 0.000 1.249 64 R HN 0.382 nan 8.270 nan 0.000 0.476 65 I N 0.721 120.943 120.570 -0.579 0.000 2.389 65 I HA 0.127 4.296 4.170 -0.001 0.000 0.288 65 I C 0.226 176.360 176.117 0.027 0.000 0.999 65 I CA -0.875 60.325 61.300 -0.166 0.000 1.129 65 I CB 1.496 39.431 38.000 -0.108 0.000 1.288 65 I HN -0.010 nan 8.210 nan 0.000 0.444 66 N N 6.194 125.049 118.700 0.257 0.000 2.406 66 N HA 0.085 4.824 4.740 -0.001 0.000 0.265 66 N C -0.370 175.239 175.510 0.166 0.000 1.203 66 N CA 0.056 53.295 53.050 0.315 0.000 0.945 66 N CB 0.340 38.992 38.487 0.275 0.000 1.165 66 N HN 0.304 nan 8.380 nan 0.000 0.485 67 K N 1.648 122.152 120.400 0.173 0.000 2.120 67 K HA 0.187 4.506 4.320 -0.001 0.000 0.245 67 K C 0.113 176.659 176.600 -0.091 0.000 1.024 67 K CA -0.234 56.069 56.287 0.028 0.000 0.906 67 K CB 0.415 32.928 32.500 0.021 0.000 1.051 67 K HN 0.356 nan 8.250 nan 0.000 0.491 68 K N 1.854 122.082 120.400 -0.286 0.000 2.285 68 K HA 0.104 4.424 4.320 -0.001 0.000 0.286 68 K C -0.983 175.302 176.600 -0.526 0.000 1.072 68 K CA -0.133 55.994 56.287 -0.266 0.000 0.913 68 K CB 0.225 32.626 32.500 -0.165 0.000 1.067 68 K HN 0.527 nan 8.250 nan 0.000 0.479 69 H N 5.056 124.143 119.070 0.028 0.000 2.651 69 H HA 0.204 4.760 4.556 -0.001 0.000 0.252 69 H C -2.573 172.763 175.328 0.013 0.000 1.365 69 H CA -2.073 53.991 56.048 0.028 0.000 1.539 69 H CB 1.010 30.798 29.762 0.044 0.000 1.621 69 H HN 0.515 nan 8.280 nan 0.000 0.526 70 P HA -0.055 nan 4.420 nan 0.000 0.264 70 P C -0.076 177.250 177.300 0.042 0.000 1.183 70 P CA -0.165 62.964 63.100 0.049 0.000 0.763 70 P CB 0.829 32.549 31.700 0.033 0.000 0.807 71 L N 4.996 126.235 121.223 0.025 0.000 2.341 71 L HA 0.584 4.923 4.340 -0.001 0.000 0.278 71 L C -1.133 175.731 176.870 -0.010 0.000 1.005 71 L CA -0.367 54.471 54.840 -0.003 0.000 0.818 71 L CB 0.956 43.006 42.059 -0.014 0.000 1.259 71 L HN 0.243 nan 8.230 nan 0.000 0.418 72 I N 5.874 126.410 120.570 -0.057 0.000 2.509 72 I HA 0.458 4.627 4.170 -0.001 0.000 0.293 72 I C -0.789 175.234 176.117 -0.157 0.000 1.020 72 I CA -0.543 60.690 61.300 -0.111 0.000 1.088 72 I CB 2.057 39.968 38.000 -0.148 0.000 1.267 72 I HN 0.534 nan 8.210 nan 0.000 0.430 73 I N 3.916 124.384 120.570 -0.170 0.000 2.474 73 I HA 0.481 4.651 4.170 -0.001 0.000 0.294 73 I C 0.723 176.736 176.117 -0.174 0.000 1.005 73 I CA -0.358 60.844 61.300 -0.164 0.000 1.113 73 I CB 2.078 40.022 38.000 -0.093 0.000 1.289 73 I HN 0.632 nan 8.210 nan 0.000 0.436 74 G N 3.778 112.484 108.800 -0.156 0.000 2.563 74 G HA2 0.319 4.279 3.960 -0.001 0.000 0.283 74 G HA3 0.319 4.279 3.960 -0.001 0.000 0.283 74 G C -0.341 174.517 174.900 -0.071 0.000 1.309 74 G CA -0.488 44.535 45.100 -0.129 0.000 1.022 74 G HN 0.640 nan 8.290 nan 0.000 0.501 75 E N -0.459 119.708 120.200 -0.054 0.000 2.404 75 E HA 0.042 4.392 4.350 -0.001 0.000 0.261 75 E C -0.006 176.591 176.600 -0.003 0.000 1.074 75 E CA 0.326 56.714 56.400 -0.021 0.000 0.917 75 E CB 0.339 30.028 29.700 -0.017 0.000 0.965 75 E HN 0.559 nan 8.360 nan 0.000 0.433 76 N N -0.480 118.228 118.700 0.013 0.000 2.721 76 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 76 N C -0.776 174.751 175.510 0.029 0.000 1.072 76 N CA 0.167 53.229 53.050 0.019 0.000 0.710 76 N CB -0.930 37.557 38.487 -0.001 0.000 0.993 76 N HN 0.541 nan 8.380 nan 0.000 0.547 77 A N 0.239 123.094 122.820 0.059 0.000 2.366 77 A HA 0.526 4.846 4.320 -0.001 0.000 0.249 77 A C 0.456 178.083 177.584 0.072 0.000 1.084 77 A CA -0.066 52.028 52.037 0.095 0.000 0.794 77 A CB 0.539 19.639 19.000 0.166 0.000 1.034 77 A HN 0.376 nan 8.150 nan 0.000 0.491 78 L N 2.775 123.999 121.223 0.002 0.000 2.462 78 L HA 0.470 4.810 4.340 -0.001 0.000 0.255 78 L C -1.309 175.517 176.870 -0.072 0.000 1.076 78 L CA -0.301 54.520 54.840 -0.032 0.000 0.920 78 L CB 0.072 42.036 42.059 -0.158 0.000 1.214 78 L HN 0.643 nan 8.230 nan 0.000 0.472 79 I N 3.553 124.173 120.570 0.084 0.000 2.331 79 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 79 I C 0.608 176.780 176.117 0.091 0.000 0.998 79 I CA -0.452 60.862 61.300 0.023 0.000 1.267 79 I CB 1.285 39.344 38.000 0.098 0.000 1.386 79 I HN 0.572 nan 8.210 nan 0.000 0.476 80 R N 2.608 123.055 120.500 -0.087 0.000 2.584 80 R HA 0.297 4.636 4.340 -0.001 0.000 0.253 80 R C 0.281 176.571 176.300 -0.017 0.000 1.251 80 R CA -0.510 55.513 56.100 -0.129 0.000 1.129 80 R CB 0.511 30.483 30.300 -0.546 0.000 1.239 80 R HN 0.680 nan 8.270 nan 0.000 0.595 81 T N -0.612 113.981 114.554 0.066 0.000 2.940 81 T HA 0.009 4.358 4.350 -0.001 0.000 0.309 81 T C 0.047 174.827 174.700 0.133 0.000 1.056 81 T CA -0.212 61.998 62.100 0.185 0.000 1.137 81 T CB 0.325 69.365 68.868 0.288 0.000 0.976 81 T HN 0.663 nan 8.240 nan 0.000 0.547 82 E N 0.337 120.598 120.200 0.102 0.000 2.440 82 E HA -0.229 4.120 4.350 -0.001 0.000 0.246 82 E C -0.193 176.444 176.600 0.061 0.000 1.165 82 E CA 0.498 56.944 56.400 0.076 0.000 0.726 82 E CB -1.892 27.862 29.700 0.089 0.000 1.271 82 E HN 0.756 nan 8.360 nan 0.000 0.397 83 N N 0.146 118.875 118.700 0.048 0.000 2.530 83 N HA 0.267 5.006 4.740 -0.001 0.000 0.273 83 N C -0.629 174.908 175.510 0.046 0.000 1.173 83 N CA -0.144 52.934 53.050 0.047 0.000 0.967 83 N CB 1.250 39.766 38.487 0.047 0.000 1.109 83 N HN -0.142 nan 8.380 nan 0.000 0.453 84 V N 4.287 124.239 119.914 0.064 0.000 2.378 84 V HA 0.445 4.564 4.120 -0.001 0.000 0.288 84 V C -0.123 176.038 176.094 0.112 0.000 1.016 84 V CA -0.486 61.852 62.300 0.064 0.000 0.840 84 V CB 1.151 33.027 31.823 0.087 0.000 0.994 84 V HN 0.508 nan 8.190 nan 0.000 0.431 85 I N 5.161 125.776 120.570 0.075 0.000 2.447 85 I HA 0.444 4.614 4.170 -0.001 0.000 0.287 85 I C -0.676 175.505 176.117 0.105 0.000 1.023 85 I CA -0.631 60.735 61.300 0.110 0.000 1.083 85 I CB 1.762 39.788 38.000 0.044 0.000 1.245 85 I HN 0.467 nan 8.210 nan 0.000 0.434 86 Y N 3.294 123.563 120.300 -0.053 0.000 2.299 86 Y HA 0.377 4.927 4.550 -0.000 0.000 0.335 86 Y C 1.465 177.332 175.900 -0.056 0.000 1.287 86 Y CA -0.324 57.743 58.100 -0.055 0.000 1.424 86 Y CB 0.914 39.344 38.460 -0.048 0.000 1.326 86 Y HN 0.626 nan 8.280 nan 0.000 0.567 87 G N -0.320 108.532 108.800 0.087 0.000 2.621 87 G HA2 0.198 4.157 3.960 -0.001 0.000 0.271 87 G HA3 0.198 4.157 3.960 -0.001 0.000 0.271 87 G C -0.541 174.408 174.900 0.081 0.000 1.236 87 G CA -0.245 44.900 45.100 0.074 0.000 0.958 87 G HN 0.837 nan 8.290 nan 0.000 0.512 88 D N -1.569 118.885 120.400 0.091 0.000 2.945 88 D HA -0.126 4.514 4.640 -0.001 0.000 0.225 88 D C 0.336 176.633 176.300 -0.004 0.000 1.158 88 D CA 1.669 55.706 54.000 0.062 0.000 0.805 88 D CB -1.332 39.516 40.800 0.080 0.000 1.098 88 D HN 0.392 nan 8.370 nan 0.000 0.426 89 T N -0.126 114.418 114.554 -0.017 0.000 2.900 89 T HA 0.752 5.101 4.350 -0.001 0.000 0.295 89 T C 0.189 174.836 174.700 -0.088 0.000 1.044 89 T CA -0.504 61.558 62.100 -0.063 0.000 0.995 89 T CB 1.894 70.725 68.868 -0.063 0.000 1.072 89 T HN -0.018 nan 8.240 nan 0.000 0.473 90 I N 3.033 123.528 120.570 -0.126 0.000 2.466 90 I HA 0.550 4.720 4.170 -0.001 0.000 0.289 90 I C -0.773 175.202 176.117 -0.238 0.000 1.026 90 I CA -0.709 60.500 61.300 -0.153 0.000 1.078 90 I CB 1.781 39.713 38.000 -0.114 0.000 1.249 90 I HN 0.414 nan 8.210 nan 0.000 0.429 91 I N 4.335 124.732 120.570 -0.288 0.000 2.509 91 I HA 0.513 4.683 4.170 -0.001 0.000 0.293 91 I C 0.737 176.659 176.117 -0.325 0.000 1.020 91 I CA -0.495 60.545 61.300 -0.433 0.000 1.088 91 I CB 2.025 39.608 38.000 -0.695 0.000 1.267 91 I HN 0.672 nan 8.210 nan 0.000 0.430 92 G N 3.881 112.501 108.800 -0.300 0.000 2.508 92 G HA2 0.229 4.189 3.960 -0.001 0.000 0.278 92 G HA3 0.229 4.189 3.960 -0.001 0.000 0.278 92 G C -0.462 174.351 174.900 -0.146 0.000 1.389 92 G CA -0.417 44.566 45.100 -0.194 0.000 1.050 92 G HN 0.566 nan 8.290 nan 0.000 0.522 93 D N -0.749 119.588 120.400 -0.106 0.000 2.354 93 D HA 0.124 4.764 4.640 -0.001 0.000 0.247 93 D C 0.220 176.484 176.300 -0.060 0.000 1.138 93 D CA -0.029 53.930 54.000 -0.068 0.000 0.958 93 D CB 0.398 41.164 40.800 -0.057 0.000 1.144 93 D HN 0.491 nan 8.370 nan 0.000 0.458 94 N N -0.729 117.952 118.700 -0.032 0.000 2.727 94 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 94 N C -0.684 174.810 175.510 -0.027 0.000 1.048 94 N CA 0.057 53.079 53.050 -0.047 0.000 0.714 94 N CB -1.243 37.185 38.487 -0.099 0.000 0.959 94 N HN 0.297 nan 8.380 nan 0.000 0.544 95 F N 1.525 121.382 119.950 -0.155 0.000 2.389 95 F HA 0.361 4.887 4.527 -0.001 0.000 0.337 95 F C 0.463 176.178 175.800 -0.141 0.000 1.112 95 F CA -0.175 57.725 58.000 -0.165 0.000 1.192 95 F CB 0.734 39.650 39.000 -0.141 0.000 1.185 95 F HN 0.050 nan 8.300 nan 0.000 0.552 96 Q N 3.216 122.577 119.800 -0.733 0.000 2.345 96 Q HA 0.454 4.793 4.340 -0.001 0.000 0.275 96 Q C -1.017 174.488 176.000 -0.824 0.000 1.063 96 Q CA -0.976 54.453 55.803 -0.622 0.000 0.819 96 Q CB 2.586 31.093 28.738 -0.385 0.000 1.356 96 Q HN 0.796 nan 8.270 nan 0.000 0.418 97 T N -2.080 112.104 114.554 -0.618 0.000 2.907 97 T HA 0.801 5.150 4.350 -0.001 0.000 0.290 97 T C 0.263 174.741 174.700 -0.370 0.000 1.066 97 T CA -0.484 61.316 62.100 -0.499 0.000 1.012 97 T CB 1.740 70.356 68.868 -0.419 0.000 1.184 97 T HN 0.604 nan 8.240 nan 0.000 0.522 98 G N -0.563 108.055 108.800 -0.304 0.000 2.574 98 G HA2 0.486 4.445 3.960 -0.001 0.000 0.248 98 G HA3 0.486 4.445 3.960 -0.001 0.000 0.248 98 G C -0.494 174.179 174.900 -0.380 0.000 1.422 98 G CA -0.802 44.115 45.100 -0.305 0.000 1.051 98 G HN 0.872 nan 8.290 nan 0.000 0.560 99 H N 0.095 119.150 119.070 -0.025 0.000 2.525 99 H HA 0.216 4.771 4.556 -0.001 0.000 0.339 99 H C -0.067 175.270 175.328 0.015 0.000 1.109 99 H CA 0.078 56.128 56.048 0.003 0.000 1.352 99 H CB 0.951 30.722 29.762 0.014 0.000 1.461 99 H HN 0.512 nan 8.280 nan 0.000 0.533 100 K N 0.367 120.837 120.400 0.118 0.000 3.148 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.267 100 K C -0.647 175.992 176.600 0.065 0.000 0.996 100 K CA -0.011 56.330 56.287 0.090 0.000 0.737 100 K CB -1.409 31.151 32.500 0.101 0.000 1.308 100 K HN 0.204 nan 8.250 nan 0.000 0.470 101 V N 0.830 120.769 119.914 0.042 0.000 2.644 101 V HA 0.258 4.377 4.120 -0.001 0.000 0.295 101 V C 0.749 176.878 176.094 0.058 0.000 1.053 101 V CA -0.226 62.096 62.300 0.037 0.000 0.987 101 V CB 1.952 33.780 31.823 0.008 0.000 1.006 101 V HN 0.265 nan 8.190 nan 0.000 0.472 102 T N 5.465 120.053 114.554 0.058 0.000 2.824 102 T HA 0.691 5.040 4.350 -0.001 0.000 0.282 102 T C -0.514 174.211 174.700 0.040 0.000 0.993 102 T CA -0.165 61.979 62.100 0.075 0.000 0.967 102 T CB 1.000 69.918 68.868 0.083 0.000 0.960 102 T HN 0.394 nan 8.240 nan 0.000 0.441 103 I N 2.754 123.358 120.570 0.057 0.000 2.468 103 I HA 0.430 4.599 4.170 -0.001 0.000 0.285 103 I C 0.505 176.599 176.117 -0.039 0.000 1.039 103 I CA -0.859 60.438 61.300 -0.005 0.000 1.074 103 I CB 1.929 39.934 38.000 0.007 0.000 1.228 103 I HN 0.344 nan 8.210 nan 0.000 0.436 104 R N 3.708 124.086 120.500 -0.204 0.000 2.571 104 R HA 0.250 4.590 4.340 -0.001 0.000 0.259 104 R C 0.270 176.447 176.300 -0.205 0.000 1.226 104 R CA -0.630 55.190 56.100 -0.467 0.000 1.157 104 R CB 0.617 30.578 30.300 -0.566 0.000 1.220 104 R HN 0.600 nan 8.270 nan 0.000 0.605 105 E N 1.042 121.123 120.200 -0.198 0.000 2.342 105 E HA -0.050 4.299 4.350 -0.001 0.000 0.257 105 E C -0.489 176.015 176.600 -0.160 0.000 1.150 105 E CA -0.377 55.983 56.400 -0.067 0.000 0.926 105 E CB 0.372 30.066 29.700 -0.009 0.000 1.074 105 E HN 0.542 nan 8.360 nan 0.000 0.449 106 N N -0.335 118.266 118.700 -0.166 0.000 2.725 106 N HA -0.127 4.613 4.740 -0.001 0.000 0.249 106 N C -1.032 174.344 175.510 -0.223 0.000 1.103 106 N CA 1.313 54.198 53.050 -0.274 0.000 0.707 106 N CB -1.468 36.607 38.487 -0.687 0.000 1.043 106 N HN 0.533 nan 8.380 nan 0.000 0.553 107 T N 0.580 115.049 114.554 -0.142 0.000 2.885 107 T HA 0.490 4.839 4.350 -0.001 0.000 0.285 107 T C 0.236 174.861 174.700 -0.126 0.000 1.019 107 T CA -0.516 61.511 62.100 -0.122 0.000 1.010 107 T CB 2.634 71.423 68.868 -0.131 0.000 1.022 107 T HN 0.110 nan 8.240 nan 0.000 0.466 108 K N 2.796 123.113 120.400 -0.138 0.000 2.426 108 K HA 0.658 4.978 4.320 -0.001 0.000 0.254 108 K C -1.443 174.945 176.600 -0.353 0.000 0.936 108 K CA -0.584 55.588 56.287 -0.193 0.000 0.801 108 K CB 0.920 33.372 32.500 -0.080 0.000 1.139 108 K HN 0.512 nan 8.250 nan 0.000 0.424 109 I N 3.459 123.814 120.570 -0.358 0.000 2.436 109 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 109 I C 0.781 176.678 176.117 -0.367 0.000 1.010 109 I CA -0.847 60.211 61.300 -0.403 0.000 1.098 109 I CB 2.019 39.762 38.000 -0.428 0.000 1.266 109 I HN 0.798 nan 8.210 nan 0.000 0.434 110 G N 5.056 113.644 108.800 -0.354 0.000 2.485 110 G HA2 0.188 4.148 3.960 -0.001 0.000 0.260 110 G HA3 0.188 4.148 3.960 -0.001 0.000 0.260 110 G C -0.103 174.662 174.900 -0.226 0.000 1.459 110 G CA -0.491 44.454 45.100 -0.258 0.000 1.060 110 G HN 0.580 nan 8.290 nan 0.000 0.546 111 N N 0.758 119.334 118.700 -0.206 0.000 2.508 111 N HA 0.165 4.905 4.740 -0.001 0.000 0.285 111 N C 0.019 175.291 175.510 -0.397 0.000 1.144 111 N CA -0.385 52.527 53.050 -0.230 0.000 0.978 111 N CB 0.846 39.228 38.487 -0.175 0.000 1.180 111 N HN 0.546 nan 8.380 nan 0.000 0.484 112 N N -0.718 117.747 118.700 -0.392 0.000 2.727 112 N HA -0.161 4.578 4.740 -0.001 0.000 0.249 112 N C -1.020 174.192 175.510 -0.496 0.000 1.048 112 N CA 0.368 53.078 53.050 -0.568 0.000 0.714 112 N CB -0.840 36.891 38.487 -1.260 0.000 0.959 112 N HN 0.204 nan 8.380 nan 0.000 0.544 113 V N 0.606 120.372 119.914 -0.246 0.000 2.617 113 V HA 0.345 4.465 4.120 -0.001 0.000 0.298 113 V C 0.548 176.531 176.094 -0.185 0.000 1.048 113 V CA -0.238 61.953 62.300 -0.182 0.000 0.964 113 V CB 2.213 34.014 31.823 -0.035 0.000 1.004 113 V HN 0.034 nan 8.190 nan 0.000 0.466 114 K N 4.606 124.848 120.400 -0.264 0.000 2.397 114 K HA 0.685 5.004 4.320 -0.001 0.000 0.253 114 K C -1.405 175.018 176.600 -0.295 0.000 0.932 114 K CA -0.536 55.549 56.287 -0.338 0.000 0.795 114 K CB 2.426 34.731 32.500 -0.324 0.000 1.159 114 K HN 0.483 nan 8.250 nan 0.000 0.424 115 I N 2.045 122.416 120.570 -0.331 0.000 2.468 115 I HA 0.237 4.406 4.170 -0.001 0.000 0.284 115 I C 0.439 176.427 176.117 -0.215 0.000 1.038 115 I CA -0.748 60.427 61.300 -0.209 0.000 1.083 115 I CB 1.944 39.885 38.000 -0.098 0.000 1.223 115 I HN 0.695 nan 8.210 nan 0.000 0.443 116 G N 3.526 112.225 108.800 -0.167 0.000 2.562 116 G HA2 0.277 4.236 3.960 -0.001 0.000 0.275 116 G HA3 0.277 4.236 3.960 -0.001 0.000 0.275 116 G C -0.016 174.857 174.900 -0.044 0.000 1.196 116 G CA -0.232 44.782 45.100 -0.143 0.000 0.908 116 G HN 0.497 nan 8.290 nan 0.000 0.524 117 T N 1.164 115.715 114.554 -0.004 0.000 2.819 117 T HA 0.033 4.382 4.350 -0.001 0.000 0.282 117 T C 1.457 176.203 174.700 0.077 0.000 1.013 117 T CA 1.155 63.293 62.100 0.063 0.000 1.159 117 T CB -0.156 68.793 68.868 0.135 0.000 1.007 117 T HN 0.715 nan 8.240 nan 0.000 0.514 118 L N 1.166 122.430 121.223 0.067 0.000 4.982 118 L HA -0.225 4.115 4.340 -0.001 0.000 0.402 118 L C 1.104 178.004 176.870 0.050 0.000 0.863 118 L CA 0.299 55.175 54.840 0.061 0.000 1.876 118 L CB -2.050 40.044 42.059 0.059 0.000 1.554 118 L HN 0.595 nan 8.230 nan 0.000 0.603 119 S N 0.693 116.418 115.700 0.041 0.000 2.558 119 S HA 0.130 4.600 4.470 -0.001 0.000 0.291 119 S C 0.367 174.983 174.600 0.028 0.000 1.306 119 S CA 0.334 58.553 58.200 0.032 0.000 1.056 119 S CB 0.799 64.004 63.200 0.008 0.000 0.836 119 S HN 0.277 nan 8.310 nan 0.000 0.504 120 D N 2.334 122.750 120.400 0.026 0.000 2.454 120 D HA 0.268 4.907 4.640 -0.001 0.000 0.247 120 D C -0.880 175.331 176.300 -0.148 0.000 1.129 120 D CA -0.510 53.496 54.000 0.010 0.000 0.877 120 D CB 0.223 41.112 40.800 0.150 0.000 1.082 120 D HN 0.162 nan 8.370 nan 0.000 0.537 121 I N 3.642 124.131 120.570 -0.136 0.000 2.315 121 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 121 I C 1.035 177.029 176.117 -0.205 0.000 1.006 121 I CA -0.599 60.580 61.300 -0.202 0.000 1.265 121 I CB 1.073 38.998 38.000 -0.125 0.000 1.387 121 I HN 0.308 nan 8.210 nan 0.000 0.475 122 Q N 4.690 124.325 119.800 -0.275 0.000 2.247 122 Q HA 0.214 4.553 4.340 -0.001 0.000 0.184 122 Q C 0.250 176.187 176.000 -0.105 0.000 1.067 122 Q CA -0.370 55.341 55.803 -0.154 0.000 1.115 122 Q CB 0.565 29.193 28.738 -0.184 0.000 1.147 122 Q HN 0.580 nan 8.270 nan 0.000 0.599 123 H N -0.819 118.164 119.070 -0.144 0.000 2.603 123 H HA 0.129 4.684 4.556 -0.001 0.000 0.370 123 H C -0.176 175.146 175.328 -0.010 0.000 1.225 123 H CA -0.106 55.861 56.048 -0.135 0.000 1.410 123 H CB 0.254 29.952 29.762 -0.107 0.000 1.495 123 H HN 0.623 nan 8.280 nan 0.000 0.602 124 H N -1.271 117.776 119.070 -0.040 0.000 2.677 124 H HA -0.124 4.432 4.556 -0.001 0.000 0.321 124 H C -0.754 174.518 175.328 -0.094 0.000 1.171 124 H CA 0.718 56.727 56.048 -0.066 0.000 1.139 124 H CB -1.882 27.832 29.762 -0.079 0.000 1.515 124 H HN 0.300 nan 8.280 nan 0.000 0.423 125 V N 0.908 120.809 119.914 -0.022 0.000 2.667 125 V HA 0.366 4.486 4.120 -0.001 0.000 0.308 125 V C -0.169 175.938 176.094 0.022 0.000 1.048 125 V CA -0.815 61.470 62.300 -0.025 0.000 0.928 125 V CB 2.400 34.162 31.823 -0.102 0.000 1.004 125 V HN 0.347 nan 8.190 nan 0.000 0.444 126 Y N 4.852 125.119 120.300 -0.055 0.000 2.341 126 Y HA 0.743 5.293 4.550 -0.001 0.000 0.338 126 Y C -0.686 175.179 175.900 -0.059 0.000 0.965 126 Y CA -0.702 57.368 58.100 -0.051 0.000 1.108 126 Y CB 1.383 39.827 38.460 -0.028 0.000 1.180 126 Y HN 0.523 nan 8.280 nan 0.000 0.458 127 I N 6.412 126.507 120.570 -0.791 0.000 2.447 127 I HA 0.460 4.629 4.170 -0.001 0.000 0.287 127 I C 0.645 176.273 176.117 -0.816 0.000 1.023 127 I CA -0.614 60.375 61.300 -0.518 0.000 1.083 127 I CB 1.827 39.645 38.000 -0.304 0.000 1.245 127 I HN 0.859 nan 8.210 nan 0.000 0.434 128 G N 5.346 113.897 108.800 -0.415 0.000 2.514 128 G HA2 0.191 4.150 3.960 -0.001 0.000 0.245 128 G HA3 0.191 4.150 3.960 -0.001 0.000 0.245 128 G C -0.093 174.677 174.900 -0.218 0.000 1.488 128 G CA -0.447 44.536 45.100 -0.195 0.000 1.063 128 G HN 0.578 nan 8.290 nan 0.000 0.557 129 N N -1.273 117.326 118.700 -0.168 0.000 2.466 129 N HA 0.253 4.992 4.740 -0.001 0.000 0.294 129 N C -0.733 174.580 175.510 -0.327 0.000 1.129 129 N CA -0.439 52.470 53.050 -0.235 0.000 0.931 129 N CB 1.214 39.631 38.487 -0.116 0.000 1.193 129 N HN 0.489 nan 8.380 nan 0.000 0.500 130 Y N -1.824 118.241 120.300 -0.391 0.000 3.825 130 Y HA -0.234 4.316 4.550 -0.001 0.000 0.221 130 Y C -0.104 175.541 175.900 -0.425 0.000 1.195 130 Y CA -0.016 57.827 58.100 -0.427 0.000 1.699 130 Y CB -1.655 36.428 38.460 -0.629 0.000 1.531 130 Y HN 0.188 nan 8.280 nan 0.000 0.640 131 V N 1.069 120.806 119.914 -0.294 0.000 2.567 131 V HA 0.266 4.385 4.120 -0.001 0.000 0.289 131 V C 0.425 176.268 176.094 -0.418 0.000 1.049 131 V CA -0.804 61.308 62.300 -0.313 0.000 0.969 131 V CB 1.741 33.430 31.823 -0.223 0.000 0.995 131 V HN 0.275 nan 8.190 nan 0.000 0.471 132 N N 4.304 122.649 118.700 -0.592 0.000 2.531 132 N HA 0.513 5.252 4.740 -0.001 0.000 0.268 132 N C -1.185 174.075 175.510 -0.416 0.000 1.023 132 N CA -0.251 52.417 53.050 -0.637 0.000 0.896 132 N CB 1.975 39.717 38.487 -1.241 0.000 1.233 132 N HN 0.516 nan 8.380 nan 0.000 0.512 133 I N 2.149 122.557 120.570 -0.269 0.000 2.378 133 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 133 I C 0.815 176.870 176.117 -0.103 0.000 0.992 133 I CA -0.627 60.583 61.300 -0.150 0.000 1.154 133 I CB 1.478 39.412 38.000 -0.109 0.000 1.315 133 I HN 0.412 nan 8.210 nan 0.000 0.448 134 H N 3.838 122.848 119.070 -0.098 0.000 2.560 134 H HA 0.369 4.924 4.556 -0.001 0.000 0.266 134 H C 0.009 175.363 175.328 0.043 0.000 1.585 134 H CA -0.291 55.751 56.048 -0.011 0.000 1.570 134 H CB 1.195 30.997 29.762 0.067 0.000 1.687 134 H HN 0.429 nan 8.280 nan 0.000 0.837 135 S N 1.258 117.268 115.700 0.518 0.000 2.549 135 S HA -0.075 4.395 4.470 -0.001 0.000 0.283 135 S C 0.468 175.225 174.600 0.263 0.000 1.320 135 S CA 0.091 58.488 58.200 0.329 0.000 1.058 135 S CB -0.100 63.330 63.200 0.384 0.000 0.882 135 S HN 0.686 nan 8.310 nan 0.000 0.498 136 N N 1.320 120.102 118.700 0.136 0.000 2.714 136 N HA -0.171 4.568 4.740 -0.001 0.000 0.253 136 N C -1.014 174.515 175.510 0.032 0.000 1.024 136 N CA 0.314 53.375 53.050 0.019 0.000 0.726 136 N CB -1.238 37.143 38.487 -0.177 0.000 0.908 136 N HN 0.325 nan 8.380 nan 0.000 0.542 137 V N 2.042 122.008 119.914 0.087 0.000 2.472 137 V HA 0.493 4.612 4.120 -0.001 0.000 0.290 137 V C 0.180 176.343 176.094 0.114 0.000 1.037 137 V CA -0.745 61.620 62.300 0.108 0.000 0.908 137 V CB 1.100 32.972 31.823 0.083 0.000 0.985 137 V HN 0.300 nan 8.190 nan 0.000 0.454 138 F N 5.715 125.668 119.950 0.006 0.000 2.404 138 F HA 0.619 5.145 4.527 -0.001 0.000 0.354 138 F C -0.219 175.586 175.800 0.008 0.000 1.122 138 F CA -0.495 57.506 58.000 0.001 0.000 1.080 138 F CB 1.289 40.288 39.000 -0.002 0.000 1.131 138 F HN 0.224 nan 8.300 nan 0.000 0.471 139 V N 7.113 126.567 119.914 -0.767 0.000 2.293 139 V HA 0.443 4.562 4.120 -0.001 0.000 0.275 139 V C 0.728 176.336 176.094 -0.809 0.000 1.021 139 V CA -0.636 61.340 62.300 -0.541 0.000 0.815 139 V CB 0.635 32.291 31.823 -0.278 0.000 1.025 139 V HN 0.981 nan 8.190 nan 0.000 0.448 140 G N 2.967 111.408 108.800 -0.599 0.000 2.636 140 G HA2 0.261 4.220 3.960 -0.001 0.000 0.246 140 G HA3 0.261 4.220 3.960 -0.001 0.000 0.246 140 G C 0.047 174.822 174.900 -0.208 0.000 1.216 140 G CA -0.272 44.631 45.100 -0.327 0.000 0.854 140 G HN 0.766 nan 8.290 nan 0.000 0.572 141 E N 0.053 120.131 120.200 -0.203 0.000 2.481 141 E HA -0.020 4.329 4.350 -0.001 0.000 0.263 141 E C 0.366 176.882 176.600 -0.141 0.000 0.992 141 E CA 0.665 56.891 56.400 -0.290 0.000 0.938 141 E CB 0.101 29.508 29.700 -0.489 0.000 0.933 141 E HN 0.607 nan 8.360 nan 0.000 0.453 142 K N 0.525 120.869 120.400 -0.094 0.000 3.583 142 K HA -0.137 4.182 4.320 -0.001 0.000 0.287 142 K C -0.270 176.326 176.600 -0.007 0.000 1.269 142 K CA 0.828 57.093 56.287 -0.037 0.000 0.998 142 K CB -1.576 30.897 32.500 -0.045 0.000 1.284 142 K HN 0.491 nan 8.250 nan 0.000 0.472 143 S N 0.821 116.510 115.700 -0.019 0.000 2.572 143 S HA 0.345 4.815 4.470 -0.001 0.000 0.279 143 S C 0.331 174.963 174.600 0.054 0.000 1.341 143 S CA -0.028 58.179 58.200 0.011 0.000 1.043 143 S CB 0.778 63.968 63.200 -0.018 0.000 0.887 143 S HN 0.203 nan 8.310 nan 0.000 0.516 144 I N 2.945 123.563 120.570 0.081 0.000 2.439 144 I HA 0.383 4.552 4.170 -0.001 0.000 0.283 144 I C -1.010 175.198 176.117 0.152 0.000 1.023 144 I CA -0.233 61.149 61.300 0.137 0.000 1.100 144 I CB 1.145 39.186 38.000 0.068 0.000 1.238 144 I HN 0.461 nan 8.210 nan 0.000 0.445 145 I N 7.293 127.989 120.570 0.210 0.000 2.359 145 I HA 0.305 4.474 4.170 -0.001 0.000 0.284 145 I C 0.242 176.476 176.117 0.196 0.000 1.018 145 I CA -0.741 60.644 61.300 0.142 0.000 1.173 145 I CB 0.734 38.765 38.000 0.052 0.000 1.326 145 I HN 0.415 nan 8.210 nan 0.000 0.462 146 K N 3.568 124.065 120.400 0.161 0.000 2.136 146 K HA 0.243 4.563 4.320 -0.001 0.000 0.237 146 K C -0.479 176.170 176.600 0.082 0.000 1.048 146 K CA -0.775 55.607 56.287 0.159 0.000 0.880 146 K CB 0.587 33.157 32.500 0.118 0.000 1.105 146 K HN 0.366 nan 8.250 nan 0.000 0.507 147 D N -0.217 120.210 120.400 0.045 0.000 2.400 147 D HA 0.041 4.681 4.640 -0.001 0.000 0.238 147 D C 0.288 176.556 176.300 -0.053 0.000 1.157 147 D CA 0.207 54.137 54.000 -0.116 0.000 0.889 147 D CB -0.061 40.640 40.800 -0.165 0.000 1.199 147 D HN 0.432 nan 8.370 nan 0.000 0.436 148 F N -1.890 118.084 119.950 0.040 0.000 2.953 148 F HA -0.252 4.275 4.527 -0.001 0.000 0.292 148 F C 0.404 176.358 175.800 0.256 0.000 0.747 148 F CA 0.104 58.202 58.000 0.164 0.000 1.222 148 F CB -1.935 37.108 39.000 0.071 0.000 1.457 148 F HN 0.084 nan 8.300 nan 0.000 0.383 149 V N -0.582 119.445 119.914 0.188 0.000 2.834 149 V HA 0.230 4.350 4.120 -0.001 0.000 0.301 149 V C 0.140 176.247 176.094 0.023 0.000 1.066 149 V CA -0.091 62.349 62.300 0.233 0.000 1.052 149 V CB 1.117 33.019 31.823 0.130 0.000 1.021 149 V HN 0.246 nan 8.190 nan 0.000 0.480 150 W N 4.203 125.500 121.300 -0.004 0.000 2.600 150 W HA 0.682 5.342 4.660 -0.001 0.000 0.325 150 W C -0.764 175.613 176.519 -0.237 0.000 1.034 150 W CA -0.431 56.760 57.345 -0.257 0.000 1.226 150 W CB 1.276 30.475 29.460 -0.435 0.000 1.379 150 W HN 0.249 nan 8.180 nan 0.000 0.466 151 L N 4.524 125.686 121.223 -0.101 0.000 2.319 151 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 151 L C -0.433 176.389 176.870 -0.080 0.000 1.005 151 L CA -0.804 54.034 54.840 -0.003 0.000 0.828 151 L CB 0.448 42.518 42.059 0.020 0.000 1.227 151 L HN 0.244 nan 8.230 nan 0.000 0.415 152 F N 3.146 123.194 119.950 0.163 0.000 2.368 152 F HA 0.404 4.930 4.527 -0.001 0.000 0.308 152 F C -1.669 174.193 175.800 0.103 0.000 1.198 152 F CA -2.022 56.048 58.000 0.118 0.000 1.130 152 F CB 0.063 39.079 39.000 0.027 0.000 1.300 152 F HN 0.278 nan 8.300 nan 0.000 0.537 153 P HA -0.059 nan 4.420 nan 0.000 0.264 153 P C -0.604 176.898 177.300 0.336 0.000 1.179 153 P CA 0.922 64.169 63.100 0.245 0.000 0.763 153 P CB -0.039 31.692 31.700 0.052 0.000 0.806 154 H N -2.549 116.585 119.070 0.108 0.000 2.899 154 H HA -0.144 4.411 4.556 -0.001 0.000 0.282 154 H C -0.172 175.219 175.328 0.105 0.000 1.198 154 H CA -0.416 55.690 56.048 0.097 0.000 1.140 154 H CB -1.821 27.981 29.762 0.067 0.000 1.317 154 H HN 0.190 nan 8.280 nan 0.000 0.375 155 V N 1.345 121.389 119.914 0.216 0.000 2.732 155 V HA 0.266 4.386 4.120 -0.001 0.000 0.297 155 V C 0.716 176.915 176.094 0.175 0.000 1.060 155 V CA -0.157 62.248 62.300 0.174 0.000 1.038 155 V CB 2.010 33.930 31.823 0.161 0.000 1.003 155 V HN 0.104 nan 8.190 nan 0.000 0.481 156 V N 5.827 125.844 119.914 0.171 0.000 2.525 156 V HA 0.425 4.544 4.120 -0.001 0.000 0.299 156 V C -0.499 175.727 176.094 0.219 0.000 1.034 156 V CA -0.476 61.967 62.300 0.238 0.000 0.863 156 V CB 1.746 33.661 31.823 0.153 0.000 0.999 156 V HN 0.599 nan 8.190 nan 0.000 0.423 157 L N 5.251 126.628 121.223 0.256 0.000 2.276 157 L HA 0.578 4.917 4.340 -0.001 0.000 0.286 157 L C 0.731 177.739 176.870 0.230 0.000 1.024 157 L CA -0.263 54.679 54.840 0.170 0.000 0.826 157 L CB 1.700 43.810 42.059 0.086 0.000 1.211 157 L HN 0.792 nan 8.230 nan 0.000 0.422 158 T N -0.960 113.698 114.554 0.173 0.000 2.862 158 T HA 0.376 4.725 4.350 -0.001 0.000 0.276 158 T C 0.475 175.243 174.700 0.114 0.000 0.974 158 T CA -0.454 61.744 62.100 0.163 0.000 0.966 158 T CB 1.712 70.639 68.868 0.098 0.000 1.072 158 T HN 0.704 nan 8.240 nan 0.000 0.538 159 N N -1.835 116.923 118.700 0.097 0.000 1.952 159 N HA 0.117 4.856 4.740 -0.001 0.000 0.228 159 N C -1.069 174.467 175.510 0.044 0.000 1.398 159 N CA -0.309 52.778 53.050 0.061 0.000 0.817 159 N CB 0.280 38.797 38.487 0.050 0.000 1.101 159 N HN 0.598 nan 8.380 nan 0.000 0.498 160 D N 1.370 121.797 120.400 0.046 0.000 2.427 160 D HA 0.365 5.004 4.640 -0.001 0.000 0.226 160 D C -1.791 174.525 176.300 0.026 0.000 1.076 160 D CA -1.973 52.046 54.000 0.032 0.000 0.849 160 D CB 2.079 42.898 40.800 0.032 0.000 1.052 160 D HN -0.045 nan 8.370 nan 0.000 0.515 161 P HA 0.005 nan 4.420 nan 0.000 0.221 161 P C 0.166 177.475 177.300 0.016 0.000 1.150 161 P CA 0.921 64.033 63.100 0.020 0.000 0.800 161 P CB 0.240 31.950 31.700 0.018 0.000 0.787 162 T N -4.276 110.286 114.554 0.014 0.000 3.296 162 T HA 0.359 4.709 4.350 -0.001 0.000 0.333 162 T C -3.122 171.584 174.700 0.011 0.000 1.280 162 T CA -2.192 59.914 62.100 0.011 0.000 1.558 162 T CB 0.860 69.733 68.868 0.010 0.000 0.929 162 T HN -0.107 nan 8.240 nan 0.000 0.596 163 P HA 0.434 nan 4.420 nan 0.000 0.275 163 P C -2.311 174.993 177.300 0.007 0.000 1.228 163 P CA -1.068 62.037 63.100 0.010 0.000 0.786 163 P CB 0.219 31.923 31.700 0.008 0.000 0.927 164 P HA 0.325 nan 4.420 nan 0.000 0.294 164 P C -0.817 176.490 177.300 0.012 0.000 1.294 164 P CA -0.314 62.793 63.100 0.011 0.000 0.827 164 P CB 1.169 32.875 31.700 0.011 0.000 0.992 165 S N 1.067 116.776 115.700 0.015 0.000 2.685 165 S HA 0.349 4.819 4.470 -0.001 0.000 0.282 165 S C 0.394 175.003 174.600 0.015 0.000 1.159 165 S CA -0.800 57.408 58.200 0.013 0.000 0.833 165 S CB 1.224 64.431 63.200 0.011 0.000 1.151 165 S HN 0.352 nan 8.310 nan 0.000 0.485 166 N N 0.086 118.794 118.700 0.012 0.000 2.424 166 N HA 0.136 4.875 4.740 -0.001 0.000 0.178 166 N C -0.842 174.674 175.510 0.009 0.000 1.060 166 N CA 0.365 53.422 53.050 0.012 0.000 0.901 166 N CB 0.111 38.604 38.487 0.010 0.000 0.979 166 N HN 0.577 nan 8.380 nan 0.000 0.451 167 E N 1.048 121.252 120.200 0.007 0.000 2.102 167 E HA 0.296 4.645 4.350 -0.001 0.000 0.263 167 E C -0.859 175.743 176.600 0.003 0.000 0.894 167 E CA -0.186 56.215 56.400 0.002 0.000 0.746 167 E CB 1.114 30.814 29.700 0.001 0.000 1.129 167 E HN 0.141 nan 8.360 nan 0.000 0.416 168 L N 2.992 124.215 121.223 -0.000 0.000 2.399 168 L HA 0.491 4.831 4.340 -0.001 0.000 0.266 168 L C -0.191 176.678 176.870 -0.002 0.000 1.114 168 L CA -0.775 54.066 54.840 0.002 0.000 0.804 168 L CB 0.581 42.641 42.059 0.002 0.000 1.146 168 L HN 0.346 nan 8.230 nan 0.000 0.451 169 L N 1.671 122.898 121.223 0.006 0.000 2.372 169 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 169 L C 0.341 177.220 176.870 0.015 0.000 0.988 169 L CA -0.452 54.392 54.840 0.006 0.000 0.833 169 L CB 1.761 43.828 42.059 0.012 0.000 1.236 169 L HN 0.707 nan 8.230 nan 0.000 0.410 170 G N 2.263 111.068 108.800 0.010 0.000 2.504 170 G HA2 0.499 4.458 3.960 -0.001 0.000 0.288 170 G HA3 0.499 4.458 3.960 -0.001 0.000 0.288 170 G C -0.333 174.591 174.900 0.040 0.000 1.182 170 G CA -0.390 44.722 45.100 0.020 0.000 0.894 170 G HN 0.259 nan 8.290 nan 0.000 0.521 171 V N 0.169 120.115 119.914 0.054 0.000 2.607 171 V HA 0.444 4.564 4.120 -0.001 0.000 0.289 171 V C 0.466 176.616 176.094 0.094 0.000 1.053 171 V CA -0.127 62.220 62.300 0.078 0.000 0.996 171 V CB 1.560 33.429 31.823 0.076 0.000 0.995 171 V HN 0.741 nan 8.190 nan 0.000 0.476 172 T N 5.827 120.468 114.554 0.146 0.000 2.812 172 T HA 0.615 4.964 4.350 -0.001 0.000 0.282 172 T C -0.426 174.359 174.700 0.143 0.000 0.990 172 T CA -0.152 62.053 62.100 0.176 0.000 0.960 172 T CB 0.809 69.861 68.868 0.306 0.000 0.948 172 T HN 0.385 nan 8.240 nan 0.000 0.438 173 I N 3.344 123.974 120.570 0.099 0.000 2.382 173 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 173 I C 0.420 176.579 176.117 0.071 0.000 1.002 173 I CA -0.971 60.368 61.300 0.064 0.000 1.135 173 I CB 1.361 39.412 38.000 0.085 0.000 1.288 173 I HN 0.433 nan 8.210 nan 0.000 0.448 174 E N 5.183 125.398 120.200 0.024 0.000 2.351 174 E HA 0.356 4.706 4.350 -0.001 0.000 0.255 174 E C -0.006 176.667 176.600 0.122 0.000 1.188 174 E CA -0.825 55.610 56.400 0.059 0.000 0.940 174 E CB 1.111 30.807 29.700 -0.006 0.000 1.094 174 E HN 0.454 nan 8.360 nan 0.000 0.474 175 L N 1.423 122.721 121.223 0.124 0.000 2.653 175 L HA -0.214 4.125 4.340 -0.001 0.000 0.288 175 L C 0.394 177.421 176.870 0.263 0.000 1.243 175 L CA 0.562 55.451 54.840 0.082 0.000 0.906 175 L CB -0.502 41.609 42.059 0.088 0.000 1.154 175 L HN 0.610 nan 8.230 nan 0.000 0.498 176 F N 0.124 120.329 119.950 0.424 0.000 2.890 176 F HA -0.306 4.221 4.527 -0.001 0.000 0.346 176 F C 1.281 177.442 175.800 0.601 0.000 0.660 176 F CA 0.692 59.033 58.000 0.569 0.000 1.091 176 F CB -1.939 37.158 39.000 0.162 0.000 1.535 176 F HN 0.617 nan 8.300 nan 0.000 0.314 177 A N 0.538 123.662 122.820 0.506 0.000 2.466 177 A HA 0.498 4.818 4.320 -0.001 0.000 0.238 177 A C 0.204 178.039 177.584 0.419 0.000 1.074 177 A CA 0.271 52.533 52.037 0.376 0.000 0.774 177 A CB 0.427 19.552 19.000 0.209 0.000 1.015 177 A HN 0.263 nan 8.150 nan 0.000 0.498 178 V N 3.520 123.623 119.914 0.316 0.000 2.487 178 V HA 0.341 4.461 4.120 -0.001 0.000 0.298 178 V C -0.617 175.614 176.094 0.229 0.000 1.028 178 V CA -0.482 62.003 62.300 0.307 0.000 0.860 178 V CB 1.572 33.532 31.823 0.227 0.000 0.991 178 V HN 0.668 nan 8.190 nan 0.000 0.427 179 I N 4.345 125.077 120.570 0.270 0.000 2.354 179 I HA 0.574 4.744 4.170 -0.001 0.000 0.286 179 I C 0.671 176.971 176.117 0.306 0.000 1.007 179 I CA -0.334 61.096 61.300 0.216 0.000 1.167 179 I CB 1.175 39.280 38.000 0.175 0.000 1.320 179 I HN 0.670 nan 8.210 nan 0.000 0.458 180 A N 5.040 127.978 122.820 0.196 0.000 2.327 180 A HA 0.690 5.009 4.320 -0.001 0.000 0.255 180 A C 0.718 178.388 177.584 0.143 0.000 1.099 180 A CA -0.212 51.903 52.037 0.130 0.000 0.801 180 A CB 0.297 19.276 19.000 -0.036 0.000 1.062 180 A HN 0.866 nan 8.150 nan 0.000 0.496 181 A N -0.088 122.779 122.820 0.078 0.000 2.531 181 A HA 0.421 4.740 4.320 -0.001 0.000 0.236 181 A C 1.220 178.843 177.584 0.065 0.000 1.062 181 A CA 0.678 52.767 52.037 0.086 0.000 0.760 181 A CB -0.319 18.674 19.000 -0.011 0.000 0.995 181 A HN 1.406 nan 8.150 nan 0.000 0.501 182 R N 0.118 120.685 120.500 0.111 0.000 3.770 182 R HA -0.134 4.205 4.340 -0.001 0.000 0.305 182 R C -0.375 175.979 176.300 0.090 0.000 1.184 182 R CA 0.858 57.026 56.100 0.113 0.000 0.823 182 R CB -2.016 28.318 30.300 0.057 0.000 1.285 182 R HN 0.793 nan 8.270 nan 0.000 0.499 183 S N -0.382 115.377 115.700 0.099 0.000 2.586 183 S HA 0.494 4.964 4.470 -0.001 0.000 0.274 183 S C -0.225 174.431 174.600 0.092 0.000 1.281 183 S CA -0.337 57.913 58.200 0.084 0.000 1.035 183 S CB 2.440 65.692 63.200 0.087 0.000 0.962 183 S HN 0.247 nan 8.310 nan 0.000 0.512 184 V N 3.725 123.684 119.914 0.075 0.000 2.540 184 V HA 0.655 4.775 4.120 -0.001 0.000 0.302 184 V C -1.061 175.076 176.094 0.072 0.000 1.035 184 V CA -0.508 61.839 62.300 0.077 0.000 0.873 184 V CB 1.632 33.491 31.823 0.060 0.000 0.992 184 V HN 0.647 nan 8.190 nan 0.000 0.428 185 V N 7.511 127.475 119.914 0.083 0.000 2.435 185 V HA 0.498 4.618 4.120 -0.001 0.000 0.290 185 V C 0.059 176.196 176.094 0.072 0.000 1.030 185 V CA -0.710 61.635 62.300 0.075 0.000 0.881 185 V CB 1.334 33.205 31.823 0.080 0.000 0.983 185 V HN 0.782 nan 8.190 nan 0.000 0.445 186 L N 6.364 127.622 121.223 0.059 0.000 2.472 186 L HA 0.384 4.724 4.340 -0.001 0.000 0.260 186 L C -2.178 174.726 176.870 0.057 0.000 1.209 186 L CA -1.162 53.710 54.840 0.053 0.000 0.817 186 L CB -0.009 42.075 42.059 0.042 0.000 1.106 186 L HN 0.439 nan 8.230 nan 0.000 0.479 187 P HA 0.177 nan 4.420 nan 0.000 0.268 187 P C 0.496 177.823 177.300 0.044 0.000 1.204 187 P CA 0.772 63.901 63.100 0.048 0.000 0.768 187 P CB 0.676 32.400 31.700 0.039 0.000 0.842 188 G N 2.473 111.300 108.800 0.045 0.000 2.184 188 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.264 188 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.264 188 G C 0.275 175.212 174.900 0.062 0.000 0.975 188 G CA -0.461 44.664 45.100 0.041 0.000 0.642 188 G HN 0.436 nan 8.290 nan 0.000 0.536 189 I N 1.236 121.852 120.570 0.076 0.000 2.648 189 I HA 0.170 4.339 4.170 -0.001 0.000 0.284 189 I C 0.826 177.039 176.117 0.160 0.000 1.153 189 I CA -0.144 61.216 61.300 0.100 0.000 1.426 189 I CB 0.443 38.491 38.000 0.080 0.000 1.381 189 I HN 0.223 nan 8.210 nan 0.000 0.571 190 H N 6.628 125.720 119.070 0.036 0.000 2.504 190 H HA 0.481 5.036 4.556 -0.001 0.000 0.322 190 H C -0.886 174.472 175.328 0.049 0.000 1.055 190 H CA -0.706 55.366 56.048 0.041 0.000 1.231 190 H CB 1.309 31.091 29.762 0.034 0.000 1.417 190 H HN 0.426 nan 8.280 nan 0.000 0.472 191 I N 5.874 126.363 120.570 -0.135 0.000 2.354 191 I HA 0.081 4.250 4.170 -0.001 0.000 0.286 191 I C 0.192 176.177 176.117 -0.221 0.000 1.007 191 I CA -0.581 60.661 61.300 -0.097 0.000 1.167 191 I CB 0.861 38.860 38.000 -0.001 0.000 1.320 191 I HN 0.587 nan 8.210 nan 0.000 0.458 192 N N 5.467 124.051 118.700 -0.193 0.000 2.347 192 N HA 0.160 4.899 4.740 -0.001 0.000 0.253 192 N C -0.138 175.359 175.510 -0.023 0.000 1.274 192 N CA -0.436 52.509 53.050 -0.174 0.000 0.941 192 N CB 0.622 39.045 38.487 -0.106 0.000 1.200 192 N HN 0.525 nan 8.380 nan 0.000 0.514 193 E N 0.680 120.897 120.200 0.030 0.000 2.481 193 E HA -0.105 4.244 4.350 -0.001 0.000 0.263 193 E C -0.416 176.256 176.600 0.120 0.000 0.992 193 E CA 0.493 56.968 56.400 0.125 0.000 0.938 193 E CB 0.152 29.942 29.700 0.149 0.000 0.933 193 E HN 0.385 nan 8.360 nan 0.000 0.453 194 D N -0.164 120.357 120.400 0.201 0.000 2.811 194 D HA -0.218 4.422 4.640 -0.001 0.000 0.231 194 D C -0.350 175.991 176.300 0.068 0.000 1.157 194 D CA 1.065 55.153 54.000 0.146 0.000 0.716 194 D CB -0.904 39.909 40.800 0.023 0.000 1.077 194 D HN 0.490 nan 8.370 nan 0.000 0.428 195 A N -0.084 122.781 122.820 0.075 0.000 2.287 195 A HA 0.610 4.930 4.320 -0.001 0.000 0.273 195 A C -0.074 177.504 177.584 -0.009 0.000 1.091 195 A CA -0.385 51.659 52.037 0.011 0.000 0.817 195 A CB 1.163 20.174 19.000 0.018 0.000 1.069 195 A HN 0.187 nan 8.150 nan 0.000 0.492 196 L N 1.619 122.797 121.223 -0.075 0.000 2.406 196 L HA 0.567 4.907 4.340 -0.001 0.000 0.272 196 L C -1.075 175.770 176.870 -0.042 0.000 0.980 196 L CA -0.268 54.511 54.840 -0.103 0.000 0.831 196 L CB 1.715 43.607 42.059 -0.278 0.000 1.253 196 L HN 0.355 nan 8.230 nan 0.000 0.406 197 V N 5.160 125.080 119.914 0.009 0.000 2.347 197 V HA 0.636 4.755 4.120 -0.001 0.000 0.280 197 V C 1.015 177.118 176.094 0.015 0.000 1.021 197 V CA -0.338 61.974 62.300 0.020 0.000 0.847 197 V CB 1.081 32.934 31.823 0.050 0.000 0.990 197 V HN 0.917 nan 8.190 nan 0.000 0.444 198 G N 3.671 112.468 108.800 -0.005 0.000 2.554 198 G HA2 0.440 4.399 3.960 -0.001 0.000 0.238 198 G HA3 0.440 4.399 3.960 -0.001 0.000 0.238 198 G C 0.475 175.371 174.900 -0.007 0.000 1.259 198 G CA 0.134 45.225 45.100 -0.016 0.000 0.843 198 G HN 1.167 nan 8.290 nan 0.000 0.582 199 A N 0.033 122.837 122.820 -0.028 0.000 2.587 199 A HA 0.483 4.802 4.320 -0.001 0.000 0.235 199 A C 1.776 179.358 177.584 -0.004 0.000 1.044 199 A CA 1.331 53.355 52.037 -0.022 0.000 0.754 199 A CB -0.446 18.522 19.000 -0.054 0.000 0.968 199 A HN 2.676 nan 8.150 nan 0.000 0.509 200 G N 0.609 109.417 108.800 0.014 0.000 2.168 200 G HA2 0.116 4.076 3.960 -0.001 0.000 0.263 200 G HA3 0.116 4.076 3.960 -0.001 0.000 0.263 200 G C 0.660 175.575 174.900 0.024 0.000 0.977 200 G CA 0.730 45.842 45.100 0.020 0.000 0.659 200 G HN 2.273 nan 8.290 nan 0.000 0.533 201 A N -0.821 122.015 122.820 0.027 0.000 2.448 201 A HA 0.596 4.916 4.320 -0.001 0.000 0.239 201 A C 0.537 178.141 177.584 0.034 0.000 1.080 201 A CA 0.663 52.716 52.037 0.026 0.000 0.779 201 A CB 0.875 19.891 19.000 0.026 0.000 1.026 201 A HN 1.171 nan 8.150 nan 0.000 0.499 202 V N 3.000 122.931 119.914 0.029 0.000 2.284 202 V HA 0.220 4.339 4.120 -0.001 0.000 0.274 202 V C -0.293 175.820 176.094 0.032 0.000 1.023 202 V CA -0.413 61.906 62.300 0.031 0.000 0.808 202 V CB 1.032 32.870 31.823 0.025 0.000 1.035 202 V HN 0.572 nan 8.190 nan 0.000 0.445 203 V N 4.793 124.730 119.914 0.039 0.000 2.356 203 V HA 0.170 4.289 4.120 -0.001 0.000 0.258 203 V C 1.413 177.531 176.094 0.040 0.000 1.065 203 V CA 0.477 62.801 62.300 0.039 0.000 0.935 203 V CB 0.845 32.696 31.823 0.046 0.000 1.061 203 V HN 0.992 nan 8.190 nan 0.000 0.484 204 T N 1.084 115.659 114.554 0.034 0.000 3.069 204 T HA 0.322 4.671 4.350 -0.001 0.000 0.252 204 T C 0.425 175.145 174.700 0.034 0.000 1.053 204 T CA -0.042 62.077 62.100 0.032 0.000 0.964 204 T CB 0.129 69.013 68.868 0.025 0.000 1.005 204 T HN 0.541 nan 8.240 nan 0.000 0.532 205 K N 0.885 121.307 120.400 0.037 0.000 2.512 205 K HA 0.468 4.787 4.320 -0.001 0.000 0.263 205 K C -1.575 175.054 176.600 0.049 0.000 0.966 205 K CA -1.070 55.240 56.287 0.039 0.000 0.851 205 K CB 1.509 34.028 32.500 0.032 0.000 1.395 205 K HN -0.062 nan 8.250 nan 0.000 0.440 206 D N 1.080 121.517 120.400 0.061 0.000 2.449 206 D HA 0.073 4.712 4.640 -0.001 0.000 0.236 206 D C -0.561 175.769 176.300 0.050 0.000 1.149 206 D CA 0.161 54.207 54.000 0.077 0.000 0.878 206 D CB 0.753 41.617 40.800 0.107 0.000 1.198 206 D HN 0.018 nan 8.370 nan 0.000 0.446 207 V N 3.895 123.829 119.914 0.034 0.000 2.384 207 V HA 0.298 4.417 4.120 -0.001 0.000 0.287 207 V C -2.117 173.980 176.094 0.006 0.000 1.020 207 V CA -1.662 60.648 62.300 0.017 0.000 0.850 207 V CB 1.698 33.527 31.823 0.010 0.000 0.987 207 V HN 0.413 nan 8.190 nan 0.000 0.436 208 P HA 0.154 nan 4.420 nan 0.000 0.272 208 P C -0.421 176.882 177.300 0.005 0.000 1.230 208 P CA -0.553 62.556 63.100 0.015 0.000 0.788 208 P CB 0.547 32.258 31.700 0.018 0.000 0.949 209 K N 2.210 122.617 120.400 0.011 0.000 2.527 209 K HA -0.108 4.211 4.320 -0.001 0.000 0.278 209 K C 0.082 176.685 176.600 0.006 0.000 0.981 209 K CA 0.427 56.722 56.287 0.014 0.000 1.009 209 K CB -0.417 32.099 32.500 0.026 0.000 0.895 209 K HN 0.508 nan 8.250 nan 0.000 0.493 210 E N 0.235 120.436 120.200 0.001 0.000 2.539 210 E HA -0.232 4.117 4.350 -0.001 0.000 0.253 210 E C -0.930 175.651 176.600 -0.030 0.000 1.145 210 E CA 0.945 57.334 56.400 -0.018 0.000 0.738 210 E CB -1.507 28.186 29.700 -0.011 0.000 1.308 210 E HN 0.699 nan 8.360 nan 0.000 0.409 211 T N 0.058 114.593 114.554 -0.031 0.000 2.885 211 T HA 0.514 4.863 4.350 -0.001 0.000 0.285 211 T C 0.001 174.670 174.700 -0.053 0.000 1.019 211 T CA -0.653 61.428 62.100 -0.032 0.000 1.010 211 T CB 2.271 71.131 68.868 -0.013 0.000 1.022 211 T HN -0.017 nan 8.240 nan 0.000 0.466 212 V N 3.311 123.193 119.914 -0.053 0.000 2.398 212 V HA 0.658 4.777 4.120 -0.001 0.000 0.286 212 V C 0.011 176.087 176.094 -0.031 0.000 1.026 212 V CA -0.721 61.542 62.300 -0.061 0.000 0.868 212 V CB 1.174 32.958 31.823 -0.065 0.000 0.982 212 V HN 0.784 nan 8.190 nan 0.000 0.443 213 V N 3.437 123.338 119.914 -0.023 0.000 2.823 213 V HA 0.997 5.116 4.120 -0.001 0.000 0.312 213 V C -0.426 175.664 176.094 -0.007 0.000 1.072 213 V CA -0.782 61.513 62.300 -0.008 0.000 0.937 213 V CB 1.753 33.577 31.823 0.002 0.000 1.013 213 V HN 0.954 nan 8.190 nan 0.000 0.430 214 V N -0.396 119.516 119.914 -0.003 0.000 3.159 214 V HA 1.118 5.238 4.120 -0.001 0.000 0.308 214 V C 0.160 176.255 176.094 0.002 0.000 1.190 214 V CA 0.060 62.359 62.300 -0.002 0.000 1.037 214 V CB 1.144 32.963 31.823 -0.008 0.000 1.060 214 V HN 2.826 nan 8.190 nan 0.000 0.437 215 G N 1.547 110.349 108.800 0.004 0.000 2.592 215 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.684 215 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.684 215 G C -0.910 173.996 174.900 0.010 0.000 1.291 215 G CA -0.105 44.998 45.100 0.005 0.000 0.891 215 G HN 1.876 nan 8.290 nan 0.000 0.544 216 N N 0.962 119.668 118.700 0.009 0.000 2.540 216 N HA 0.622 5.362 4.740 -0.001 0.000 0.275 216 N C -1.888 173.628 175.510 0.010 0.000 1.053 216 N CA -1.231 51.826 53.050 0.011 0.000 0.876 216 N CB 1.550 40.044 38.487 0.011 0.000 1.284 216 N HN 0.635 nan 8.380 nan 0.000 0.518 217 P HA 0.241 nan 4.420 nan 0.000 0.274 217 P C -0.755 176.553 177.300 0.013 0.000 1.237 217 P CA -0.524 62.585 63.100 0.014 0.000 0.793 217 P CB 0.893 32.601 31.700 0.015 0.000 0.977 218 A N 2.358 125.187 122.820 0.016 0.000 2.425 218 A HA 0.453 4.772 4.320 -0.001 0.000 0.249 218 A C 0.543 178.134 177.584 0.012 0.000 1.084 218 A CA -0.357 51.688 52.037 0.014 0.000 0.781 218 A CB -0.054 18.956 19.000 0.018 0.000 1.019 218 A HN 0.680 nan 8.150 nan 0.000 0.490 219 R N 1.635 122.140 120.500 0.008 0.000 2.795 219 R HA 0.571 4.910 4.340 -0.001 0.000 0.275 219 R C -0.578 175.724 176.300 0.003 0.000 0.981 219 R CA -0.815 55.289 56.100 0.007 0.000 0.917 219 R CB 1.392 31.695 30.300 0.005 0.000 1.202 219 R HN 0.748 nan 8.270 nan 0.000 0.469 220 E N 2.681 122.883 120.200 0.003 0.000 2.344 220 E HA 0.067 4.417 4.350 -0.001 0.000 0.270 220 E C 0.239 176.838 176.600 -0.002 0.000 1.021 220 E CA -0.309 56.091 56.400 -0.000 0.000 0.887 220 E CB 0.710 30.411 29.700 0.002 0.000 0.997 220 E HN 0.758 nan 8.360 nan 0.000 0.429 221 I N 1.856 122.423 120.570 -0.006 0.000 3.883 221 I HA 0.274 4.444 4.170 -0.001 0.000 0.305 221 I C 0.228 176.342 176.117 -0.006 0.000 1.247 221 I CA -0.288 61.009 61.300 -0.005 0.000 1.350 221 I CB 0.427 38.423 38.000 -0.006 0.000 1.194 221 I HN 0.647 nan 8.210 nan 0.000 0.441 222 C N -1.079 118.215 119.300 -0.009 0.000 3.167 222 C HA 0.581 5.040 4.460 -0.001 0.000 0.348 222 C C -0.054 174.928 174.990 -0.012 0.000 1.394 222 C CA -0.563 58.451 59.018 -0.007 0.000 1.204 222 C CB 0.697 28.435 27.740 -0.002 0.000 1.467 222 C HN 0.377 nan 8.230 nan 0.000 0.446 223 S N -0.302 115.394 115.700 -0.007 0.000 2.580 223 S HA 0.422 4.892 4.470 -0.001 0.000 0.274 223 S C 0.890 175.482 174.600 -0.013 0.000 1.329 223 S CA -0.147 58.047 58.200 -0.010 0.000 1.036 223 S CB 0.373 63.572 63.200 -0.000 0.000 0.919 223 S HN 0.933 nan 8.310 nan 0.000 0.515 224 I N 3.490 124.038 120.570 -0.037 0.000 2.335 224 I HA -0.142 4.028 4.170 -0.001 0.000 0.251 224 I C 2.324 178.489 176.117 0.081 0.000 1.129 224 I CA 1.217 62.477 61.300 -0.066 0.000 1.402 224 I CB -0.059 37.843 38.000 -0.163 0.000 1.069 224 I HN 0.736 nan 8.210 nan 0.000 0.424 225 R N 0.211 120.750 120.500 0.065 0.000 2.328 225 R HA -0.154 4.185 4.340 -0.001 0.000 0.207 225 R C 2.076 178.416 176.300 0.067 0.000 1.056 225 R CA 0.521 56.669 56.100 0.079 0.000 1.016 225 R CB -0.186 30.134 30.300 0.033 0.000 0.872 225 R HN 0.334 nan 8.270 nan 0.000 0.471 226 K N 1.238 121.672 120.400 0.057 0.000 2.305 226 K HA 0.021 4.341 4.320 -0.001 0.000 0.199 226 K C 0.345 176.982 176.600 0.061 0.000 1.047 226 K CA 0.323 56.636 56.287 0.043 0.000 0.976 226 K CB 0.209 32.725 32.500 0.028 0.000 0.765 226 K HN 0.061 nan 8.250 nan 0.000 0.474 227 I N 3.331 123.968 120.570 0.111 0.000 2.618 227 I HA -0.040 4.129 4.170 -0.001 0.000 0.284 227 I C 0.128 176.296 176.117 0.085 0.000 1.146 227 I CA 0.121 61.498 61.300 0.129 0.000 1.425 227 I CB 0.598 38.748 38.000 0.250 0.000 1.383 227 I HN -0.059 nan 8.210 nan 0.000 0.562 228 K N 5.293 125.718 120.400 0.042 0.000 2.156 228 K HA 0.263 4.582 4.320 -0.001 0.000 0.254 228 K C -0.290 176.303 176.600 -0.012 0.000 0.950 228 K CA -0.933 55.359 56.287 0.009 0.000 0.849 228 K CB 1.097 33.600 32.500 0.005 0.000 1.100 228 K HN 0.473 nan 8.250 nan 0.000 0.434 229 N N 2.599 121.280 118.700 -0.032 0.000 2.447 229 N HA -0.062 4.677 4.740 -0.001 0.000 0.263 229 N C 0.486 175.979 175.510 -0.029 0.000 1.226 229 N CA 0.372 53.396 53.050 -0.043 0.000 0.906 229 N CB 0.643 39.106 38.487 -0.041 0.000 1.060 229 N HN 0.345 nan 8.380 nan 0.000 0.468 230 K N 3.376 123.756 120.400 -0.032 0.000 2.280 230 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 230 K C 1.193 177.780 176.600 -0.022 0.000 1.047 230 K CA 0.791 57.062 56.287 -0.026 0.000 0.942 230 K CB 0.387 32.869 32.500 -0.031 0.000 0.739 230 K HN 0.547 nan 8.250 nan 0.000 0.457 231 I N 0.558 121.115 120.570 -0.023 0.000 2.681 231 I HA -0.121 4.049 4.170 -0.001 0.000 0.247 231 I C 2.524 178.633 176.117 -0.012 0.000 1.091 231 I CA 1.500 62.790 61.300 -0.017 0.000 1.442 231 I CB -1.454 36.536 38.000 -0.015 0.000 1.219 231 I HN 0.149 nan 8.210 nan 0.000 0.451 232 T N -1.586 112.961 114.554 -0.012 0.000 3.081 232 T HA 0.209 4.558 4.350 -0.001 0.000 0.255 232 T C 1.630 176.325 174.700 -0.010 0.000 1.113 232 T CA 0.754 62.848 62.100 -0.009 0.000 1.082 232 T CB 0.073 68.938 68.868 -0.006 0.000 0.939 232 T HN 0.526 nan 8.240 nan 0.000 0.506 233 G N 1.315 110.107 108.800 -0.012 0.000 2.189 233 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.267 233 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.267 233 G C -0.092 174.802 174.900 -0.010 0.000 0.975 233 G CA 0.268 45.361 45.100 -0.010 0.000 0.644 233 G HN 0.612 nan 8.290 nan 0.000 0.537 234 E N 0.435 120.627 120.200 -0.013 0.000 2.373 234 E HA 0.284 4.633 4.350 -0.001 0.000 0.263 234 E C 0.731 177.320 176.600 -0.018 0.000 1.073 234 E CA -0.442 55.950 56.400 -0.014 0.000 0.894 234 E CB 0.586 30.280 29.700 -0.011 0.000 1.008 234 E HN 0.619 nan 8.360 nan 0.000 0.420 235 Q N 1.280 121.072 119.800 -0.014 0.000 2.300 235 Q HA 0.034 4.373 4.340 -0.001 0.000 0.280 235 Q C 0.396 176.375 176.000 -0.034 0.000 1.033 235 Q CA -0.177 55.622 55.803 -0.007 0.000 0.903 235 Q CB 0.765 29.503 28.738 0.000 0.000 1.195 235 Q HN 0.326 nan 8.270 nan 0.000 0.386 236 V N 4.409 124.275 119.914 -0.080 0.000 2.500 236 V HA -0.033 4.086 4.120 -0.001 0.000 0.243 236 V C -0.019 175.899 176.094 -0.295 0.000 1.039 236 V CA 0.886 63.023 62.300 -0.271 0.000 1.053 236 V CB -0.222 31.249 31.823 -0.586 0.000 0.695 236 V HN 0.658 nan 8.190 nan 0.000 0.463 237 Y N -0.585 119.749 120.300 0.056 0.000 2.457 237 Y HA 0.519 5.069 4.550 -0.001 0.000 0.333 237 Y C -2.320 173.581 175.900 0.002 0.000 1.119 237 Y CA -3.205 54.923 58.100 0.046 0.000 1.143 237 Y CB 0.341 38.834 38.460 0.055 0.000 1.230 237 Y HN -0.005 nan 8.280 nan 0.000 0.469 238 P HA -0.118 nan 4.420 nan 0.000 0.264 238 P C 0.657 177.900 177.300 -0.095 0.000 1.193 238 P CA 0.092 63.169 63.100 -0.038 0.000 0.763 238 P CB 0.322 31.843 31.700 -0.299 0.000 0.810 239 W N 6.471 127.796 121.300 0.042 0.000 2.421 239 W HA -0.191 4.469 4.660 -0.001 0.000 0.270 239 W C 1.126 177.603 176.519 -0.070 0.000 1.233 239 W CA 0.701 58.017 57.345 -0.049 0.000 1.226 239 W CB -1.035 28.419 29.460 -0.010 0.000 1.121 239 W HN 0.371 nan 8.180 nan 0.000 0.579 240 R N 0.138 119.981 120.500 -1.094 0.000 2.200 240 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 240 R C 1.483 177.309 176.300 -0.790 0.000 1.127 240 R CA 1.771 57.141 56.100 -1.216 0.000 0.989 240 R CB -1.455 27.447 30.300 -2.330 0.000 0.869 240 R HN 0.184 nan 8.270 nan 0.000 0.459 241 Y N 1.313 121.403 120.300 -0.351 0.000 2.523 241 Y HA 0.077 4.627 4.550 -0.001 0.000 0.279 241 Y C 1.965 177.866 175.900 0.002 0.000 1.139 241 Y CA 1.045 59.042 58.100 -0.172 0.000 1.296 241 Y CB 0.473 38.816 38.460 -0.196 0.000 1.045 241 Y HN 0.290 nan 8.280 nan 0.000 0.538 242 T N -4.161 110.508 114.554 0.192 0.000 3.003 242 T HA 0.214 4.564 4.350 -0.001 0.000 0.261 242 T C -0.303 174.585 174.700 0.313 0.000 1.003 242 T CA -0.115 62.104 62.100 0.197 0.000 0.917 242 T CB -0.334 68.600 68.868 0.111 0.000 1.084 242 T HN 0.043 nan 8.240 nan 0.000 0.522 243 F N 2.333 122.445 119.950 0.270 0.000 2.573 243 F HA 0.557 5.083 4.527 -0.001 0.000 0.316 243 F C -0.166 175.915 175.800 0.468 0.000 1.148 243 F CA -0.976 57.213 58.000 0.315 0.000 0.940 243 F CB 1.746 40.905 39.000 0.265 0.000 1.214 243 F HN 0.029 nan 8.300 nan 0.000 0.448 244 K N 4.189 124.390 120.400 -0.331 0.000 2.603 244 K HA 0.216 4.535 4.320 -0.001 0.000 0.195 244 K C -0.099 176.192 176.600 -0.515 0.000 1.213 244 K CA -0.613 55.541 56.287 -0.221 0.000 1.084 244 K CB 0.372 32.858 32.500 -0.024 0.000 0.981 244 K HN 0.566 nan 8.250 nan 0.000 0.577 245 R N 1.347 121.335 120.500 -0.853 0.000 2.484 245 R HA 0.117 4.456 4.340 -0.001 0.000 0.293 245 R C 0.577 176.765 176.300 -0.187 0.000 1.023 245 R CA 1.778 57.602 56.100 -0.460 0.000 1.037 245 R CB -0.068 29.971 30.300 -0.435 0.000 0.951 245 R HN 0.530 nan 8.270 nan 0.000 0.418 246 G N 3.755 112.473 108.800 -0.137 0.000 2.148 246 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.254 246 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.254 246 G C -0.021 174.840 174.900 -0.066 0.000 0.981 246 G CA 0.376 45.454 45.100 -0.038 0.000 0.670 246 G HN 0.455 nan 8.290 nan 0.000 0.528 247 M N -0.204 119.168 119.600 -0.381 0.000 2.573 247 M HA 0.367 4.847 4.480 -0.001 0.000 0.309 247 M C -1.306 174.401 176.300 -0.989 0.000 1.202 247 M CA -2.454 52.327 55.300 -0.865 0.000 0.975 247 M CB 1.006 32.569 32.600 -1.729 0.000 1.600 247 M HN -0.151 nan 8.290 nan 0.000 0.479 248 P HA -0.070 nan 4.420 nan 0.000 0.230 248 P C 0.488 177.303 177.300 -0.808 0.000 1.158 248 P CA 1.298 63.947 63.100 -0.751 0.000 0.769 248 P CB -0.187 31.152 31.700 -0.601 0.000 0.807 249 W N -0.625 120.186 121.300 -0.815 0.000 3.102 249 W HA 0.491 5.151 4.660 -0.001 0.000 0.401 249 W C 1.356 177.758 176.519 -0.195 0.000 1.070 249 W CA -0.636 56.395 57.345 -0.524 0.000 1.921 249 W CB -1.099 28.069 29.460 -0.488 0.000 1.118 249 W HN -0.106 nan 8.180 nan 0.000 0.647 250 E N 1.468 121.393 120.200 -0.459 0.000 2.114 250 E HA -0.306 4.044 4.350 -0.001 0.000 0.199 250 E C 1.378 177.937 176.600 -0.067 0.000 1.008 250 E CA 2.131 58.374 56.400 -0.262 0.000 0.810 250 E CB 0.139 29.681 29.700 -0.264 0.000 0.739 250 E HN 0.220 nan 8.360 nan 0.000 0.456 251 E N -0.718 119.468 120.200 -0.024 0.000 2.478 251 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 251 E C 0.530 177.175 176.600 0.074 0.000 1.045 251 E CA 0.881 57.297 56.400 0.026 0.000 0.868 251 E CB 0.530 30.248 29.700 0.030 0.000 0.885 251 E HN 0.470 nan 8.360 nan 0.000 0.505 252 T N -2.479 112.149 114.554 0.124 0.000 1.672 252 T HA 0.318 4.667 4.350 -0.001 0.000 0.180 252 T C -0.408 174.409 174.700 0.196 0.000 0.699 252 T CA -0.458 61.736 62.100 0.158 0.000 1.153 252 T CB 0.524 69.516 68.868 0.206 0.000 3.217 252 T HN 0.031 nan 8.240 nan 0.000 0.426 253 D N -0.805 119.739 120.400 0.239 0.000 2.609 253 D HA 0.175 4.815 4.640 -0.001 0.000 0.239 253 D C 0.214 176.631 176.300 0.194 0.000 1.229 253 D CA -0.735 53.407 54.000 0.236 0.000 0.808 253 D CB 1.481 42.380 40.800 0.165 0.000 1.448 253 D HN 0.361 nan 8.370 nan 0.000 0.433 254 Y N 1.239 121.442 120.300 -0.162 0.000 2.145 254 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 254 Y C 1.676 177.544 175.900 -0.055 0.000 1.145 254 Y CA 2.204 60.019 58.100 -0.475 0.000 1.148 254 Y CB -0.084 37.644 38.460 -1.221 0.000 0.981 254 Y HN 0.341 nan 8.280 nan 0.000 0.507 255 D N -0.653 119.817 120.400 0.118 0.000 2.092 255 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 255 D C 2.167 178.458 176.300 -0.016 0.000 0.994 255 D CA 2.225 56.278 54.000 0.089 0.000 0.828 255 D CB -0.601 40.296 40.800 0.162 0.000 0.963 255 D HN 0.366 nan 8.370 nan 0.000 0.450 256 T N -0.244 114.332 114.554 0.037 0.000 2.746 256 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 256 T C 1.576 176.284 174.700 0.013 0.000 1.039 256 T CA 1.203 63.322 62.100 0.032 0.000 1.142 256 T CB -0.436 68.481 68.868 0.082 0.000 0.866 256 T HN 0.310 nan 8.240 nan 0.000 0.444 257 W N 1.410 122.626 121.300 -0.140 0.000 2.333 257 W HA -0.133 4.526 4.660 -0.001 0.000 0.316 257 W C 1.944 178.320 176.519 -0.237 0.000 1.215 257 W CA 0.609 57.868 57.345 -0.143 0.000 1.278 257 W CB -0.653 28.759 29.460 -0.080 0.000 1.154 257 W HN 0.124 nan 8.180 nan 0.000 0.486 258 I N 1.533 121.832 120.570 -0.453 0.000 2.286 258 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 258 I C 2.249 178.145 176.117 -0.368 0.000 1.115 258 I CA 1.720 62.679 61.300 -0.568 0.000 1.392 258 I CB -0.829 36.850 38.000 -0.535 0.000 1.065 258 I HN -0.025 nan 8.210 nan 0.000 0.418 259 K N 0.266 120.523 120.400 -0.238 0.000 2.032 259 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 259 K C 1.820 178.308 176.600 -0.187 0.000 1.048 259 K CA 1.677 57.871 56.287 -0.154 0.000 0.927 259 K CB -0.358 32.087 32.500 -0.090 0.000 0.712 259 K HN 0.393 nan 8.250 nan 0.000 0.441 260 N N 0.673 119.229 118.700 -0.241 0.000 2.166 260 N HA -0.094 4.646 4.740 -0.001 0.000 0.186 260 N C 1.115 176.452 175.510 -0.289 0.000 1.019 260 N CA 0.960 53.869 53.050 -0.235 0.000 0.856 260 N CB -0.149 38.206 38.487 -0.219 0.000 0.993 260 N HN 0.166 nan 8.380 nan 0.000 0.426 261 I N 0.000 120.296 120.570 -0.456 0.000 2.984 261 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 261 I CA 0.000 61.084 61.300 -0.361 0.000 1.566 261 I CB 0.000 37.703 38.000 -0.495 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494