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 3e6v_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVNPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYLN 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.318 176.300 0.029 0.000 0.893 6 R CA 0.000 56.191 56.100 0.152 0.000 0.921 6 R CB 0.000 30.511 30.300 0.352 0.000 0.687 7 T N 1.280 115.849 114.554 0.024 0.000 2.788 7 T HA 0.621 4.993 4.350 0.036 0.000 0.296 7 T C 0.261 174.919 174.700 -0.071 0.000 1.009 7 T CA -0.777 61.305 62.100 -0.030 0.000 0.949 7 T CB 0.238 69.110 68.868 0.006 0.000 0.946 7 T HN 0.349 nan 8.240 nan 0.000 0.453 8 I N 2.086 122.552 120.570 -0.174 0.000 2.797 8 I HA 0.704 4.896 4.170 0.036 0.000 0.310 8 I C 0.899 176.982 176.117 -0.056 0.000 0.990 8 I CA -1.186 59.983 61.300 -0.218 0.000 1.228 8 I CB 0.873 38.609 38.000 -0.440 0.000 1.406 8 I HN 0.943 nan 8.210 nan 0.000 0.534 9 G N 4.337 113.114 108.800 -0.037 0.000 3.191 9 G HA2 0.499 4.481 3.960 0.036 0.000 0.309 9 G HA3 0.499 4.481 3.960 0.036 0.000 0.309 9 G C -0.537 174.373 174.900 0.016 0.000 1.596 9 G CA -0.331 44.812 45.100 0.072 0.000 0.955 9 G HN 0.429 nan 8.290 nan 0.000 0.508 10 I N 2.005 122.640 120.570 0.108 0.000 2.556 10 I HA 0.237 4.429 4.170 0.036 0.000 0.284 10 I C -0.038 176.146 176.117 0.113 0.000 1.114 10 I CA 0.257 61.597 61.300 0.066 0.000 1.418 10 I CB 1.003 39.023 38.000 0.034 0.000 1.394 10 I HN 0.215 nan 8.210 nan 0.000 0.552 11 I N 5.790 126.390 120.570 0.050 0.000 2.439 11 I HA 0.311 4.503 4.170 0.036 0.000 0.285 11 I C 0.449 176.601 176.117 0.058 0.000 1.021 11 I CA -0.469 60.861 61.300 0.051 0.000 1.091 11 I CB 1.818 39.818 38.000 0.001 0.000 1.242 11 I HN 0.566 nan 8.210 nan 0.000 0.439 12 G N 4.561 113.393 108.800 0.053 0.000 2.339 12 G HA2 0.572 4.554 3.960 0.036 0.000 0.287 12 G HA3 0.572 4.554 3.960 0.036 0.000 0.287 12 G C -0.218 174.739 174.900 0.096 0.000 1.163 12 G CA -0.301 44.838 45.100 0.065 0.000 0.872 12 G HN 0.735 nan 8.290 nan 0.000 0.464 13 A N 5.165 128.097 122.820 0.187 0.000 2.802 13 A HA 0.630 4.971 4.320 0.036 0.000 0.344 13 A C -2.237 175.625 177.584 0.462 0.000 1.215 13 A CA -1.385 50.887 52.037 0.392 0.000 0.821 13 A CB 1.159 20.384 19.000 0.376 0.000 1.099 13 A HN 0.476 nan 8.150 nan 0.000 0.479 14 P HA 0.230 nan 4.420 nan 0.000 0.244 14 P C -1.009 176.575 177.300 0.473 0.000 1.769 14 P CA 0.282 63.596 63.100 0.357 0.000 1.102 14 P CB -0.433 31.410 31.700 0.237 0.000 1.937 15 F N 2.266 122.289 119.950 0.121 0.000 2.563 15 F HA 0.453 5.002 4.527 0.035 0.000 0.316 15 F C 0.711 176.481 175.800 -0.050 0.000 1.076 15 F CA -0.518 57.422 58.000 -0.100 0.000 0.921 15 F CB 2.355 41.042 39.000 -0.522 0.000 1.209 15 F HN 0.096 nan 8.300 nan 0.000 0.462 16 S N 1.849 117.032 115.700 -0.862 0.000 2.733 16 S HA 0.157 4.648 4.470 0.036 0.000 0.270 16 S C 0.637 174.820 174.600 -0.695 0.000 1.062 16 S CA -0.425 57.434 58.200 -0.568 0.000 1.256 16 S CB -0.037 62.993 63.200 -0.284 0.000 1.187 16 S HN 0.515 nan 8.310 nan 0.000 0.666 17 K N 2.096 121.772 120.400 -1.206 0.000 2.616 17 K HA 0.177 4.519 4.320 0.036 0.000 0.192 17 K C 1.464 177.899 176.600 -0.275 0.000 1.031 17 K CA 0.758 56.675 56.287 -0.615 0.000 1.004 17 K CB -0.832 31.404 32.500 -0.441 0.000 0.810 17 K HN 0.587 nan 8.250 nan 0.000 0.497 18 G N 0.935 109.591 108.800 -0.242 0.000 2.985 18 G HA2 -0.055 3.927 3.960 0.036 0.000 0.209 18 G HA3 -0.055 3.927 3.960 0.036 0.000 0.209 18 G C 0.302 175.058 174.900 -0.241 0.000 1.165 18 G CA 0.113 45.206 45.100 -0.012 0.000 0.776 18 G HN 0.410 nan 8.290 nan 0.000 0.541 19 Q N -2.394 117.196 119.800 -0.350 0.000 2.685 19 Q HA 0.478 4.840 4.340 0.036 0.000 0.301 19 Q C -2.696 173.154 176.000 -0.250 0.000 0.924 19 Q CA -1.370 54.154 55.803 -0.465 0.000 0.755 19 Q CB 1.000 29.217 28.738 -0.868 0.000 1.470 19 Q HN -0.130 nan 8.270 nan 0.000 0.434 20 P HA -0.040 nan 4.420 nan 0.000 0.215 20 P C -0.669 176.576 177.300 -0.092 0.000 1.157 20 P CA 1.027 64.064 63.100 -0.104 0.000 0.859 20 P CB 0.202 31.864 31.700 -0.063 0.000 0.786 21 R N -0.086 120.365 120.500 -0.083 0.000 2.316 21 R HA 0.329 4.691 4.340 0.036 0.000 0.314 21 R C 1.583 177.839 176.300 -0.074 0.000 1.069 21 R CA 0.227 56.292 56.100 -0.058 0.000 0.959 21 R CB 0.062 30.345 30.300 -0.029 0.000 0.987 21 R HN 0.112 nan 8.270 nan 0.000 0.446 22 G N 2.073 110.835 108.800 -0.063 0.000 2.551 22 G HA2 -0.137 3.845 3.960 0.036 0.000 0.216 22 G HA3 -0.137 3.845 3.960 0.036 0.000 0.216 22 G C 1.334 176.210 174.900 -0.040 0.000 1.137 22 G CA 0.333 45.392 45.100 -0.069 0.000 0.798 22 G HN 0.746 nan 8.290 nan 0.000 0.536 23 G N 0.803 109.592 108.800 -0.020 0.000 2.527 23 G HA2 -0.120 3.862 3.960 0.036 0.000 0.219 23 G HA3 -0.120 3.862 3.960 0.036 0.000 0.219 23 G C 1.567 176.472 174.900 0.008 0.000 1.117 23 G CA 1.094 46.194 45.100 -0.001 0.000 0.759 23 G HN 0.337 nan 8.290 nan 0.000 0.556 24 V N 1.311 121.224 119.914 -0.002 0.000 2.626 24 V HA -0.121 4.020 4.120 0.036 0.000 0.252 24 V C 2.369 178.483 176.094 0.033 0.000 1.067 24 V CA 1.882 64.191 62.300 0.015 0.000 1.081 24 V CB -0.490 31.334 31.823 0.002 0.000 0.686 24 V HN 0.580 nan 8.190 nan 0.000 0.468 25 E N 0.501 120.715 120.200 0.025 0.000 2.512 25 E HA -0.080 4.291 4.350 0.036 0.000 0.195 25 E C 1.377 178.019 176.600 0.070 0.000 1.083 25 E CA 0.402 56.843 56.400 0.068 0.000 0.873 25 E CB -0.437 29.305 29.700 0.070 0.000 0.897 25 E HN 0.513 nan 8.360 nan 0.000 0.514 26 E N 0.405 120.636 120.200 0.050 0.000 2.474 26 E HA 0.131 4.503 4.350 0.036 0.000 0.195 26 E C 1.643 178.272 176.600 0.048 0.000 1.039 26 E CA 0.531 56.959 56.400 0.045 0.000 0.881 26 E CB 0.344 30.064 29.700 0.033 0.000 0.970 26 E HN 0.443 nan 8.360 nan 0.000 0.486 27 G N 2.749 111.584 108.800 0.057 0.000 2.453 27 G HA2 -0.204 3.778 3.960 0.036 0.000 0.215 27 G HA3 -0.204 3.778 3.960 0.036 0.000 0.215 27 G C -0.769 174.164 174.900 0.054 0.000 1.201 27 G CA 0.405 45.538 45.100 0.056 0.000 0.784 27 G HN 0.245 nan 8.290 nan 0.000 0.545 28 P HA -0.088 nan 4.420 nan 0.000 0.217 28 P C 2.005 179.329 177.300 0.041 0.000 1.151 28 P CA 1.899 65.034 63.100 0.057 0.000 0.849 28 P CB -0.188 31.556 31.700 0.072 0.000 0.787 29 T N -0.607 113.971 114.554 0.040 0.000 2.701 29 T HA -0.113 4.259 4.350 0.036 0.000 0.263 29 T C 1.810 176.525 174.700 0.025 0.000 1.040 29 T CA 1.902 64.020 62.100 0.030 0.000 1.147 29 T CB -1.163 67.723 68.868 0.030 0.000 0.865 29 T HN 0.018 nan 8.240 nan 0.000 0.426 30 V N 0.468 120.399 119.914 0.029 0.000 2.515 30 V HA -0.015 4.127 4.120 0.036 0.000 0.250 30 V C 2.325 178.434 176.094 0.024 0.000 1.058 30 V CA 1.348 63.664 62.300 0.026 0.000 1.064 30 V CB -1.255 30.586 31.823 0.030 0.000 0.675 30 V HN 0.374 nan 8.190 nan 0.000 0.461 31 L N -0.457 120.782 121.223 0.026 0.000 2.056 31 L HA -0.044 4.318 4.340 0.036 0.000 0.207 31 L C 3.113 179.991 176.870 0.015 0.000 1.078 31 L CA 1.740 56.592 54.840 0.021 0.000 0.749 31 L CB -0.531 41.542 42.059 0.023 0.000 0.901 31 L HN 0.193 nan 8.230 nan 0.000 0.433 32 R N 0.126 120.635 120.500 0.014 0.000 2.092 32 R HA -0.131 4.231 4.340 0.036 0.000 0.231 32 R C 2.224 178.528 176.300 0.006 0.000 1.119 32 R CA 1.105 57.209 56.100 0.008 0.000 0.970 32 R CB -0.139 30.166 30.300 0.008 0.000 0.864 32 R HN 0.353 nan 8.270 nan 0.000 0.440 33 K N 0.130 120.536 120.400 0.010 0.000 2.211 33 K HA -0.020 4.322 4.320 0.036 0.000 0.203 33 K C 1.838 178.443 176.600 0.009 0.000 1.050 33 K CA 1.030 57.322 56.287 0.008 0.000 0.945 33 K CB 0.049 32.556 32.500 0.011 0.000 0.732 33 K HN 0.111 nan 8.250 nan 0.000 0.451 34 A N 0.752 123.578 122.820 0.011 0.000 2.209 34 A HA 0.093 4.435 4.320 0.036 0.000 0.212 34 A C 1.353 178.941 177.584 0.008 0.000 1.158 34 A CA 1.015 53.059 52.037 0.013 0.000 0.742 34 A CB -0.367 18.644 19.000 0.017 0.000 0.790 34 A HN 0.416 nan 8.150 nan 0.000 0.472 35 G N -1.515 107.287 108.800 0.003 0.000 2.140 35 G HA2 -0.198 3.783 3.960 0.036 0.000 0.211 35 G HA3 -0.198 3.783 3.960 0.036 0.000 0.211 35 G C 0.616 175.512 174.900 -0.007 0.000 1.013 35 G CA 0.452 45.550 45.100 -0.002 0.000 0.705 35 G HN 0.845 nan 8.290 nan 0.000 0.508 36 L N 0.101 121.320 121.223 -0.006 0.000 2.012 36 L HA 0.114 4.476 4.340 0.036 0.000 0.210 36 L C 2.685 179.539 176.870 -0.026 0.000 1.073 36 L CA 2.714 57.547 54.840 -0.011 0.000 0.748 36 L CB -0.573 41.482 42.059 -0.006 0.000 0.891 36 L HN 0.428 nan 8.230 nan 0.000 0.431 37 L N -0.860 120.346 121.223 -0.028 0.000 2.046 37 L HA -0.205 4.157 4.340 0.036 0.000 0.208 37 L C 2.537 179.382 176.870 -0.041 0.000 1.077 37 L CA 1.198 56.013 54.840 -0.042 0.000 0.747 37 L CB -0.473 41.565 42.059 -0.035 0.000 0.896 37 L HN 0.265 nan 8.230 nan 0.000 0.432 38 E N 0.233 120.416 120.200 -0.028 0.000 2.077 38 E HA -0.199 4.173 4.350 0.036 0.000 0.193 38 E C 2.105 178.689 176.600 -0.025 0.000 0.989 38 E CA 1.186 57.572 56.400 -0.024 0.000 0.800 38 E CB -0.123 29.567 29.700 -0.016 0.000 0.746 38 E HN 0.353 nan 8.360 nan 0.000 0.452 39 K N 0.152 120.538 120.400 -0.023 0.000 2.097 39 K HA -0.012 4.330 4.320 0.036 0.000 0.205 39 K C 2.146 178.726 176.600 -0.033 0.000 1.050 39 K CA 0.752 57.026 56.287 -0.021 0.000 0.938 39 K CB -0.132 32.359 32.500 -0.014 0.000 0.718 39 K HN 0.098 nan 8.250 nan 0.000 0.442 40 L N 1.198 122.391 121.223 -0.050 0.000 2.056 40 L HA -0.179 4.183 4.340 0.036 0.000 0.207 40 L C 2.203 179.029 176.870 -0.073 0.000 1.078 40 L CA 1.367 56.159 54.840 -0.079 0.000 0.749 40 L CB -0.299 41.675 42.059 -0.141 0.000 0.901 40 L HN 0.128 nan 8.230 nan 0.000 0.433 41 K N 0.063 120.425 120.400 -0.062 0.000 2.147 41 K HA -0.178 4.164 4.320 0.036 0.000 0.205 41 K C 1.790 178.370 176.600 -0.033 0.000 1.049 41 K CA 1.111 57.368 56.287 -0.049 0.000 0.936 41 K CB -0.089 32.386 32.500 -0.042 0.000 0.722 41 K HN 0.371 nan 8.250 nan 0.000 0.446 42 E N 0.741 120.925 120.200 -0.027 0.000 2.409 42 E HA -0.110 4.262 4.350 0.036 0.000 0.198 42 E C 0.317 176.910 176.600 -0.013 0.000 1.024 42 E CA 0.662 57.053 56.400 -0.014 0.000 0.861 42 E CB 0.181 29.874 29.700 -0.010 0.000 0.788 42 E HN 0.370 nan 8.360 nan 0.000 0.521 43 Q N -0.087 119.698 119.800 -0.025 0.000 2.252 43 Q HA 0.134 4.496 4.340 0.036 0.000 0.256 43 Q C -0.208 175.778 176.000 -0.024 0.000 1.020 43 Q CA -0.522 55.264 55.803 -0.027 0.000 0.913 43 Q CB 0.809 29.520 28.738 -0.045 0.000 1.286 43 Q HN 0.036 nan 8.270 nan 0.000 0.480 44 E N -0.638 119.552 120.200 -0.016 0.000 2.902 44 E HA 0.033 4.405 4.350 0.036 0.000 0.231 44 E C -0.808 175.786 176.600 -0.010 0.000 1.422 44 E CA 0.012 56.409 56.400 -0.004 0.000 1.418 44 E CB -0.644 29.064 29.700 0.013 0.000 1.323 44 E HN 0.207 nan 8.360 nan 0.000 0.428 45 C N 1.373 120.651 119.300 -0.036 0.000 2.341 45 C HA 0.306 4.788 4.460 0.036 0.000 0.338 45 C C 0.040 174.988 174.990 -0.071 0.000 1.257 45 C CA -1.122 57.855 59.018 -0.068 0.000 1.883 45 C CB 0.534 28.196 27.740 -0.131 0.000 2.334 45 C HN 0.449 nan 8.230 nan 0.000 0.524 46 D N 2.623 122.981 120.400 -0.070 0.000 2.428 46 D HA 0.401 5.063 4.640 0.036 0.000 0.221 46 D C -0.759 175.494 176.300 -0.079 0.000 1.123 46 D CA 0.119 54.086 54.000 -0.055 0.000 0.869 46 D CB 0.970 41.753 40.800 -0.029 0.000 1.032 46 D HN 0.317 nan 8.370 nan 0.000 0.506 47 V N 4.646 124.512 119.914 -0.080 0.000 2.459 47 V HA 0.429 4.571 4.120 0.036 0.000 0.295 47 V C 0.107 176.169 176.094 -0.054 0.000 1.029 47 V CA -0.808 61.441 62.300 -0.084 0.000 0.874 47 V CB 1.931 33.688 31.823 -0.109 0.000 0.985 47 V HN 0.293 nan 8.190 nan 0.000 0.438 48 K N 2.626 123.015 120.400 -0.019 0.000 2.502 48 K HA 0.371 4.713 4.320 0.036 0.000 0.254 48 K C -0.974 175.619 176.600 -0.012 0.000 0.947 48 K CA -0.558 55.697 56.287 -0.054 0.000 0.834 48 K CB 2.039 34.494 32.500 -0.075 0.000 1.112 48 K HN 0.680 nan 8.250 nan 0.000 0.427 49 D N 2.564 122.919 120.400 -0.075 0.000 2.336 49 D HA 0.050 4.712 4.640 0.036 0.000 0.249 49 D C 0.019 176.273 176.300 -0.078 0.000 1.213 49 D CA -0.160 53.830 54.000 -0.016 0.000 0.870 49 D CB 0.477 41.256 40.800 -0.036 0.000 1.076 49 D HN 0.367 nan 8.370 nan 0.000 0.483 50 Y N 2.437 122.711 120.300 -0.043 0.000 2.502 50 Y HA 0.197 4.769 4.550 0.037 0.000 0.295 50 Y C 1.745 177.614 175.900 -0.051 0.000 1.193 50 Y CA 0.603 58.676 58.100 -0.044 0.000 1.295 50 Y CB -0.182 38.254 38.460 -0.040 0.000 1.059 50 Y HN 0.650 nan 8.280 nan 0.000 0.514 51 G N 0.258 109.088 108.800 0.049 0.000 2.828 51 G HA2 -0.231 3.751 3.960 0.036 0.000 0.463 51 G HA3 -0.231 3.751 3.960 0.036 0.000 0.463 51 G C -1.221 173.680 174.900 0.002 0.000 1.394 51 G CA -0.752 44.351 45.100 0.005 0.000 0.862 51 G HN 0.125 nan 8.290 nan 0.000 0.540 52 D N 0.448 120.830 120.400 -0.030 0.000 2.280 52 D HA 0.465 5.127 4.640 0.036 0.000 0.243 52 D C 1.039 177.246 176.300 -0.155 0.000 1.129 52 D CA -0.216 53.751 54.000 -0.055 0.000 0.848 52 D CB 1.054 41.835 40.800 -0.032 0.000 1.107 52 D HN 0.522 nan 8.370 nan 0.000 0.471 53 L N 4.725 125.784 121.223 -0.273 0.000 2.513 53 L HA 0.142 4.504 4.340 0.036 0.000 0.272 53 L C -1.689 174.738 176.870 -0.738 0.000 1.187 53 L CA -1.150 53.366 54.840 -0.540 0.000 0.895 53 L CB 0.104 41.692 42.059 -0.784 0.000 1.147 53 L HN 0.152 nan 8.230 nan 0.000 0.483 54 P HA 0.136 nan 4.420 nan 0.000 0.266 54 P C -0.868 176.257 177.300 -0.291 0.000 1.586 54 P CA -0.353 62.566 63.100 -0.303 0.000 1.088 54 P CB 0.047 31.651 31.700 -0.159 0.000 1.584 55 F N 2.484 122.445 119.950 0.020 0.000 2.471 55 F HA 0.363 4.912 4.527 0.037 0.000 0.365 55 F C 1.362 177.183 175.800 0.035 0.000 1.095 55 F CA -0.547 57.464 58.000 0.019 0.000 1.174 55 F CB 0.357 39.413 39.000 0.093 0.000 1.105 55 F HN 0.300 nan 8.300 nan 0.000 0.535 56 A N 3.238 126.163 122.820 0.175 0.000 2.363 56 A HA 0.392 4.734 4.320 0.036 0.000 0.270 56 A C -0.243 177.415 177.584 0.123 0.000 1.121 56 A CA -0.892 51.210 52.037 0.108 0.000 0.800 56 A CB 0.117 19.149 19.000 0.052 0.000 1.052 56 A HN 0.614 nan 8.150 nan 0.000 0.493 57 D N 0.905 121.366 120.400 0.101 0.000 2.389 57 D HA 0.357 5.019 4.640 0.036 0.000 0.247 57 D C -0.539 175.803 176.300 0.069 0.000 1.128 57 D CA 0.576 54.631 54.000 0.092 0.000 0.884 57 D CB 0.693 41.535 40.800 0.070 0.000 1.194 57 D HN 0.224 nan 8.370 nan 0.000 0.441 58 I N 3.946 124.558 120.570 0.070 0.000 2.442 58 I HA 0.179 4.371 4.170 0.036 0.000 0.279 58 I C -1.564 174.583 176.117 0.050 0.000 1.081 58 I CA -1.702 59.630 61.300 0.054 0.000 1.197 58 I CB 1.327 39.359 38.000 0.053 0.000 1.394 58 I HN 0.169 nan 8.210 nan 0.000 0.488 59 P HA -0.129 nan 4.420 nan 0.000 0.215 59 P C 0.049 177.372 177.300 0.039 0.000 1.157 59 P CA 1.340 64.462 63.100 0.037 0.000 0.874 59 P CB 0.135 31.853 31.700 0.031 0.000 0.790 60 N N 1.159 119.883 118.700 0.040 0.000 2.602 60 N HA 0.077 4.839 4.740 0.036 0.000 0.238 60 N C -0.620 174.922 175.510 0.054 0.000 1.084 60 N CA 0.249 53.325 53.050 0.043 0.000 0.952 60 N CB 0.177 38.688 38.487 0.039 0.000 1.244 60 N HN 0.031 nan 8.380 nan 0.000 0.512 61 D N 0.769 121.205 120.400 0.060 0.000 2.823 61 D HA 0.122 4.783 4.640 0.036 0.000 0.255 61 D C -0.706 175.645 176.300 0.084 0.000 1.257 61 D CA -0.171 53.876 54.000 0.077 0.000 0.803 61 D CB 0.428 41.275 40.800 0.079 0.000 1.384 61 D HN 0.036 nan 8.370 nan 0.000 0.541 62 S N 1.488 117.239 115.700 0.085 0.000 2.603 62 S HA 0.482 4.974 4.470 0.036 0.000 0.268 62 S C -2.230 172.439 174.600 0.115 0.000 1.317 62 S CA -0.820 57.430 58.200 0.083 0.000 1.012 62 S CB 0.942 64.183 63.200 0.069 0.000 0.926 62 S HN 0.315 nan 8.310 nan 0.000 0.539 63 P HA 0.079 nan 4.420 nan 0.000 0.266 63 P C -0.891 176.508 177.300 0.165 0.000 1.195 63 P CA -0.068 63.107 63.100 0.126 0.000 0.768 63 P CB 0.209 31.952 31.700 0.073 0.000 0.838 64 F N 4.162 124.155 119.950 0.072 0.000 2.334 64 F HA 0.208 4.743 4.527 0.013 0.000 0.365 64 F C 1.133 176.962 175.800 0.049 0.000 1.124 64 F CA 0.172 58.212 58.000 0.068 0.000 1.166 64 F CB -0.304 38.752 39.000 0.093 0.000 1.355 64 F HN 0.525 nan 8.300 nan 0.000 0.532 65 Q N 2.372 121.946 119.800 -0.378 0.000 1.823 65 Q HA -0.368 3.994 4.340 0.036 0.000 0.353 65 Q C 0.822 176.759 176.000 -0.104 0.000 0.724 65 Q CA 2.028 57.644 55.803 -0.312 0.000 0.937 65 Q CB -1.329 27.133 28.738 -0.460 0.000 2.739 65 Q HN 0.725 nan 8.270 nan 0.000 0.718 66 I N 0.782 121.320 120.570 -0.053 0.000 3.462 66 I HA 0.139 4.331 4.170 0.036 0.000 0.290 66 I C 0.239 176.395 176.117 0.066 0.000 1.236 66 I CA 0.558 61.863 61.300 0.008 0.000 1.418 66 I CB 0.933 38.936 38.000 0.005 0.000 1.102 66 I HN 0.195 nan 8.210 nan 0.000 0.441 67 V N 3.384 123.374 119.914 0.127 0.000 2.485 67 V HA 0.045 4.187 4.120 0.036 0.000 0.287 67 V C 0.330 176.529 176.094 0.175 0.000 1.022 67 V CA -0.022 62.388 62.300 0.185 0.000 1.067 67 V CB -0.300 31.698 31.823 0.292 0.000 0.967 67 V HN 0.218 nan 8.190 nan 0.000 0.479 68 K N 4.315 124.797 120.400 0.137 0.000 2.110 68 K HA 0.406 4.748 4.320 0.036 0.000 0.263 68 K C 0.512 177.193 176.600 0.134 0.000 0.975 68 K CA -0.652 55.703 56.287 0.114 0.000 0.895 68 K CB 0.504 33.043 32.500 0.065 0.000 1.060 68 K HN 0.668 nan 8.250 nan 0.000 0.448 69 N N 1.204 119.978 118.700 0.123 0.000 2.714 69 N HA -0.151 4.611 4.740 0.036 0.000 0.252 69 N C -1.960 173.670 175.510 0.199 0.000 1.014 69 N CA 0.557 53.688 53.050 0.134 0.000 0.735 69 N CB -1.093 37.450 38.487 0.093 0.000 0.924 69 N HN 0.559 nan 8.380 nan 0.000 0.540 70 P HA -0.185 nan 4.420 nan 0.000 0.215 70 P C 1.276 178.717 177.300 0.234 0.000 1.157 70 P CA 1.358 64.671 63.100 0.355 0.000 0.863 70 P CB 0.149 32.055 31.700 0.343 0.000 0.787 71 R N -0.037 120.540 120.500 0.128 0.000 2.092 71 R HA -0.002 4.360 4.340 0.036 0.000 0.231 71 R C 2.712 178.995 176.300 -0.028 0.000 1.119 71 R CA 1.499 57.612 56.100 0.021 0.000 0.970 71 R CB -0.853 29.475 30.300 0.047 0.000 0.864 71 R HN 0.206 nan 8.270 nan 0.000 0.440 72 S N 0.497 116.232 115.700 0.060 0.000 2.368 72 S HA -0.088 4.404 4.470 0.036 0.000 0.224 72 S C 2.132 176.757 174.600 0.041 0.000 1.029 72 S CA 1.208 59.470 58.200 0.103 0.000 0.988 72 S CB -0.105 63.226 63.200 0.218 0.000 0.838 72 S HN 0.064 nan 8.310 nan 0.000 0.462 73 V N 1.577 121.570 119.914 0.131 0.000 2.379 73 V HA -0.054 4.088 4.120 0.036 0.000 0.245 73 V C 2.621 178.507 176.094 -0.347 0.000 1.044 73 V CA 1.813 64.145 62.300 0.052 0.000 1.036 73 V CB -1.404 30.634 31.823 0.359 0.000 0.664 73 V HN 0.579 nan 8.190 nan 0.000 0.453 74 G N -0.354 108.015 108.800 -0.718 0.000 2.443 74 G HA2 -0.272 3.710 3.960 0.036 0.000 0.219 74 G HA3 -0.272 3.710 3.960 0.036 0.000 0.219 74 G C 1.606 176.206 174.900 -0.500 0.000 1.131 74 G CA 1.033 45.397 45.100 -1.228 0.000 0.775 74 G HN 0.444 nan 8.290 nan 0.000 0.547 75 K N 0.922 121.069 120.400 -0.422 0.000 2.076 75 K HA 0.304 4.646 4.320 0.036 0.000 0.204 75 K C 2.680 179.041 176.600 -0.397 0.000 1.051 75 K CA 1.189 57.259 56.287 -0.363 0.000 0.949 75 K CB -0.531 31.838 32.500 -0.220 0.000 0.726 75 K HN 0.103 nan 8.250 nan 0.000 0.443 76 A N -0.200 122.280 122.820 -0.566 0.000 1.972 76 A HA -0.108 4.234 4.320 0.036 0.000 0.219 76 A C 2.195 179.509 177.584 -0.451 0.000 1.169 76 A CA 2.125 53.697 52.037 -0.774 0.000 0.635 76 A CB -0.658 17.082 19.000 -2.099 0.000 0.810 76 A HN 0.316 nan 8.150 nan 0.000 0.446 77 S N -1.187 114.285 115.700 -0.379 0.000 2.414 77 S HA -0.064 4.428 4.470 0.036 0.000 0.227 77 S C 1.880 176.274 174.600 -0.345 0.000 1.022 77 S CA 0.970 59.091 58.200 -0.132 0.000 0.958 77 S CB -0.081 63.215 63.200 0.161 0.000 0.797 77 S HN 0.759 nan 8.310 nan 0.000 0.493 78 E N 1.421 121.155 120.200 -0.776 0.000 2.051 78 E HA -0.193 4.178 4.350 0.036 0.000 0.192 78 E C 2.010 178.214 176.600 -0.660 0.000 0.991 78 E CA 1.098 56.656 56.400 -1.404 0.000 0.799 78 E CB -0.054 28.806 29.700 -1.399 0.000 0.748 78 E HN 0.544 nan 8.360 nan 0.000 0.449 79 Q N 0.055 119.630 119.800 -0.374 0.000 2.079 79 Q HA -0.167 4.195 4.340 0.036 0.000 0.200 79 Q C 2.375 178.315 176.000 -0.100 0.000 0.974 79 Q CA 1.142 56.839 55.803 -0.177 0.000 0.840 79 Q CB -0.183 28.532 28.738 -0.039 0.000 0.898 79 Q HN 0.278 nan 8.270 nan 0.000 0.430 80 L N 1.067 122.269 121.223 -0.034 0.000 2.046 80 L HA -0.106 4.255 4.340 0.036 0.000 0.208 80 L C 2.240 179.107 176.870 -0.005 0.000 1.077 80 L CA 2.055 56.912 54.840 0.027 0.000 0.747 80 L CB -0.944 41.169 42.059 0.091 0.000 0.896 80 L HN 0.138 nan 8.230 nan 0.000 0.432 81 A N -0.460 122.338 122.820 -0.037 0.000 1.917 81 A HA -0.173 4.169 4.320 0.036 0.000 0.219 81 A C 2.324 179.903 177.584 -0.009 0.000 1.182 81 A CA 1.827 53.875 52.037 0.018 0.000 0.633 81 A CB -1.615 17.405 19.000 0.034 0.000 0.819 81 A HN 0.554 nan 8.150 nan 0.000 0.448 82 G N -0.739 108.019 108.800 -0.071 0.000 2.448 82 G HA2 -0.115 3.866 3.960 0.036 0.000 0.218 82 G HA3 -0.115 3.866 3.960 0.036 0.000 0.218 82 G C 1.572 176.445 174.900 -0.044 0.000 1.135 82 G CA 0.918 45.985 45.100 -0.056 0.000 0.784 82 G HN 0.450 nan 8.290 nan 0.000 0.543 83 K N 0.571 120.940 120.400 -0.051 0.000 2.044 83 K HA 0.077 4.419 4.320 0.036 0.000 0.204 83 K C 2.561 179.091 176.600 -0.116 0.000 1.049 83 K CA 0.524 56.770 56.287 -0.069 0.000 0.945 83 K CB -1.095 31.369 32.500 -0.059 0.000 0.724 83 K HN 0.227 nan 8.250 nan 0.000 0.440 84 V N 2.146 122.020 119.914 -0.067 0.000 2.332 84 V HA -0.248 3.894 4.120 0.036 0.000 0.248 84 V C 2.514 178.578 176.094 -0.050 0.000 1.055 84 V CA 2.068 64.332 62.300 -0.060 0.000 1.038 84 V CB -0.849 30.999 31.823 0.042 0.000 0.651 84 V HN 0.310 nan 8.190 nan 0.000 0.450 85 A N -0.054 122.760 122.820 -0.010 0.000 1.930 85 A HA -0.216 4.126 4.320 0.036 0.000 0.217 85 A C 2.198 179.764 177.584 -0.029 0.000 1.175 85 A CA 1.838 53.877 52.037 0.002 0.000 0.627 85 A CB -0.459 18.552 19.000 0.018 0.000 0.815 85 A HN 0.558 nan 8.150 nan 0.000 0.443 86 E N 0.051 120.223 120.200 -0.047 0.000 2.110 86 E HA -0.129 4.243 4.350 0.036 0.000 0.193 86 E C 1.828 178.386 176.600 -0.069 0.000 0.988 86 E CA 1.596 57.977 56.400 -0.032 0.000 0.804 86 E CB -0.552 29.145 29.700 -0.005 0.000 0.745 86 E HN 0.300 nan 8.360 nan 0.000 0.458 87 V N 0.148 119.926 119.914 -0.226 0.000 2.453 87 V HA -0.112 4.030 4.120 0.036 0.000 0.247 87 V C 1.708 177.731 176.094 -0.118 0.000 1.048 87 V CA 1.653 63.752 62.300 -0.334 0.000 1.049 87 V CB -0.301 31.121 31.823 -0.667 0.000 0.672 87 V HN 0.123 nan 8.190 nan 0.000 0.457 88 K N 0.398 120.753 120.400 -0.075 0.000 2.288 88 K HA -0.046 4.296 4.320 0.036 0.000 0.201 88 K C 2.042 178.660 176.600 0.029 0.000 1.048 88 K CA 1.088 57.383 56.287 0.014 0.000 0.956 88 K CB -0.307 32.229 32.500 0.061 0.000 0.746 88 K HN 0.514 nan 8.250 nan 0.000 0.461 89 K N 0.642 121.042 120.400 -0.000 0.000 2.217 89 K HA 0.016 4.357 4.320 0.036 0.000 0.202 89 K C 1.157 177.776 176.600 0.032 0.000 1.051 89 K CA 0.531 56.822 56.287 0.006 0.000 0.952 89 K CB 0.051 32.553 32.500 0.004 0.000 0.736 89 K HN 0.095 nan 8.250 nan 0.000 0.453 90 N N 0.641 119.368 118.700 0.045 0.000 2.449 90 N HA -0.019 4.743 4.740 0.036 0.000 0.191 90 N C 0.416 175.964 175.510 0.064 0.000 1.161 90 N CA 0.704 53.795 53.050 0.070 0.000 0.863 90 N CB 0.697 39.262 38.487 0.131 0.000 0.980 90 N HN 0.305 nan 8.380 nan 0.000 0.458 91 G N 1.377 110.215 108.800 0.063 0.000 2.314 91 G HA2 -0.311 3.671 3.960 0.036 0.000 0.292 91 G HA3 -0.311 3.671 3.960 0.036 0.000 0.292 91 G C -0.094 174.842 174.900 0.060 0.000 1.059 91 G CA 0.129 45.272 45.100 0.072 0.000 0.982 91 G HN 0.354 nan 8.290 nan 0.000 0.505 92 R N -1.274 119.254 120.500 0.047 0.000 2.795 92 R HA 0.599 4.961 4.340 0.036 0.000 0.275 92 R C 0.178 176.477 176.300 -0.002 0.000 0.981 92 R CA -1.169 54.947 56.100 0.026 0.000 0.917 92 R CB 1.590 31.910 30.300 0.034 0.000 1.202 92 R HN 0.184 nan 8.270 nan 0.000 0.469 93 I N 2.550 123.126 120.570 0.010 0.000 2.347 93 I HA 0.035 4.227 4.170 0.036 0.000 0.294 93 I C 0.438 176.544 176.117 -0.019 0.000 1.090 93 I CA -0.031 61.283 61.300 0.023 0.000 1.314 93 I CB 0.927 39.037 38.000 0.184 0.000 1.423 93 I HN 0.633 nan 8.210 nan 0.000 0.503 94 S N 7.690 123.332 115.700 -0.097 0.000 2.516 94 S HA 0.215 4.706 4.470 0.036 0.000 0.282 94 S C -0.358 174.224 174.600 -0.030 0.000 1.286 94 S CA -0.621 57.514 58.200 -0.109 0.000 1.066 94 S CB 0.943 64.055 63.200 -0.147 0.000 0.884 94 S HN 0.604 nan 8.310 nan 0.000 0.491 95 L N 4.864 126.083 121.223 -0.007 0.000 2.356 95 L HA 0.421 4.783 4.340 0.036 0.000 0.264 95 L C -1.059 175.832 176.870 0.034 0.000 1.029 95 L CA -0.784 54.086 54.840 0.051 0.000 0.897 95 L CB 0.911 43.007 42.059 0.061 0.000 1.256 95 L HN 0.619 nan 8.230 nan 0.000 0.444 96 V N 6.147 126.087 119.914 0.044 0.000 2.387 96 V HA 0.148 4.289 4.120 0.036 0.000 0.260 96 V C 0.530 176.667 176.094 0.073 0.000 1.054 96 V CA -0.162 62.178 62.300 0.067 0.000 0.967 96 V CB 1.003 32.886 31.823 0.101 0.000 1.036 96 V HN 0.559 nan 8.190 nan 0.000 0.481 97 L N 5.988 127.255 121.223 0.072 0.000 2.295 97 L HA 0.523 4.885 4.340 0.036 0.000 0.288 97 L C 1.016 177.946 176.870 0.100 0.000 1.079 97 L CA 0.187 55.069 54.840 0.069 0.000 0.830 97 L CB 0.422 42.516 42.059 0.058 0.000 1.200 97 L HN 0.729 nan 8.230 nan 0.000 0.438 98 G N 1.611 110.470 108.800 0.099 0.000 2.795 98 G HA2 0.663 4.644 3.960 0.036 0.000 0.267 98 G HA3 0.663 4.644 3.960 0.036 0.000 0.267 98 G C 0.195 175.171 174.900 0.127 0.000 1.362 98 G CA 0.104 45.285 45.100 0.135 0.000 1.048 98 G HN 0.582 nan 8.290 nan 0.000 0.547 99 G N -0.800 108.093 108.800 0.155 0.000 3.374 99 G HA2 0.423 4.405 3.960 0.036 0.000 0.200 99 G HA3 0.423 4.405 3.960 0.036 0.000 0.200 99 G C -0.230 174.740 174.900 0.118 0.000 1.801 99 G CA 0.484 45.656 45.100 0.120 0.000 0.842 99 G HN 0.820 nan 8.290 nan 0.000 0.688 100 D N -2.253 118.226 120.400 0.131 0.000 2.358 100 D HA 0.148 4.810 4.640 0.036 0.000 0.244 100 D C 0.710 177.187 176.300 0.294 0.000 1.163 100 D CA -0.386 53.731 54.000 0.196 0.000 0.945 100 D CB 0.857 41.739 40.800 0.137 0.000 1.152 100 D HN 0.478 nan 8.370 nan 0.000 0.451 101 H N -0.875 118.340 119.070 0.242 0.000 2.567 101 H HA -0.077 4.502 4.556 0.037 0.000 0.276 101 H C 1.559 177.048 175.328 0.268 0.000 1.016 101 H CA 0.482 56.658 56.048 0.215 0.000 1.186 101 H CB 0.398 30.276 29.762 0.195 0.000 1.351 101 H HN 0.511 nan 8.280 nan 0.000 0.605 102 S N -0.020 115.924 115.700 0.405 0.000 2.447 102 S HA -0.112 4.380 4.470 0.036 0.000 0.233 102 S C 1.847 176.605 174.600 0.262 0.000 1.006 102 S CA 0.505 58.895 58.200 0.318 0.000 0.957 102 S CB -0.377 63.017 63.200 0.324 0.000 0.773 102 S HN 0.413 nan 8.310 nan 0.000 0.507 103 L N 1.046 122.429 121.223 0.266 0.000 2.549 103 L HA 0.072 4.434 4.340 0.036 0.000 0.230 103 L C 2.862 179.867 176.870 0.223 0.000 1.162 103 L CA 0.678 55.628 54.840 0.183 0.000 0.834 103 L CB -0.673 41.493 42.059 0.178 0.000 0.947 103 L HN 0.468 nan 8.230 nan 0.000 0.452 104 A N 0.454 123.444 122.820 0.284 0.000 1.969 104 A HA -0.123 4.219 4.320 0.036 0.000 0.218 104 A C 2.208 179.935 177.584 0.237 0.000 1.169 104 A CA 1.113 53.320 52.037 0.282 0.000 0.635 104 A CB -0.446 18.731 19.000 0.295 0.000 0.810 104 A HN 0.365 nan 8.150 nan 0.000 0.445 105 I N -0.215 120.490 120.570 0.226 0.000 2.163 105 I HA -0.253 3.939 4.170 0.036 0.000 0.243 105 I C 2.645 178.922 176.117 0.267 0.000 1.085 105 I CA 1.398 62.820 61.300 0.203 0.000 1.347 105 I CB -0.577 37.518 38.000 0.158 0.000 1.044 105 I HN 0.390 nan 8.210 nan 0.000 0.408 106 G N -0.841 108.133 108.800 0.290 0.000 2.408 106 G HA2 -0.206 3.776 3.960 0.036 0.000 0.215 106 G HA3 -0.206 3.776 3.960 0.036 0.000 0.215 106 G C 1.737 176.770 174.900 0.222 0.000 1.156 106 G CA 0.813 46.094 45.100 0.301 0.000 0.793 106 G HN 0.346 nan 8.290 nan 0.000 0.535 107 S N 0.268 116.093 115.700 0.209 0.000 2.348 107 S HA -0.063 4.429 4.470 0.036 0.000 0.221 107 S C 2.399 177.133 174.600 0.223 0.000 1.033 107 S CA 1.119 59.462 58.200 0.238 0.000 1.010 107 S CB -0.289 63.093 63.200 0.303 0.000 0.891 107 S HN 0.345 nan 8.310 nan 0.000 0.442 108 I N 0.875 121.484 120.570 0.064 0.000 2.315 108 I HA -0.121 4.071 4.170 0.036 0.000 0.248 108 I C 2.564 178.722 176.117 0.067 0.000 1.117 108 I CA 0.926 62.161 61.300 -0.109 0.000 1.404 108 I CB -0.533 37.362 38.000 -0.175 0.000 1.071 108 I HN 0.271 nan 8.210 nan 0.000 0.419 109 S N 0.953 116.737 115.700 0.139 0.000 2.359 109 S HA -0.140 4.351 4.470 0.036 0.000 0.224 109 S C 2.120 176.838 174.600 0.196 0.000 1.035 109 S CA 1.601 59.908 58.200 0.179 0.000 1.018 109 S CB -0.703 62.674 63.200 0.295 0.000 0.876 109 S HN 0.641 nan 8.310 nan 0.000 0.448 110 G N -0.093 108.832 108.800 0.208 0.000 2.422 110 G HA2 -0.209 3.773 3.960 0.036 0.000 0.218 110 G HA3 -0.209 3.773 3.960 0.036 0.000 0.218 110 G C 1.131 176.154 174.900 0.205 0.000 1.140 110 G CA 0.858 46.059 45.100 0.169 0.000 0.775 110 G HN 0.676 nan 8.290 nan 0.000 0.545 111 H N 0.385 119.533 119.070 0.130 0.000 2.357 111 H HA 0.113 4.690 4.556 0.036 0.000 0.301 111 H C 2.737 178.160 175.328 0.159 0.000 1.082 111 H CA 0.814 56.967 56.048 0.176 0.000 1.342 111 H CB 0.142 30.062 29.762 0.263 0.000 1.389 111 H HN 0.333 nan 8.280 nan 0.000 0.511 112 A N 0.953 123.871 122.820 0.163 0.000 2.067 112 A HA -0.101 4.241 4.320 0.036 0.000 0.219 112 A C 2.338 179.967 177.584 0.074 0.000 1.158 112 A CA 0.779 52.852 52.037 0.060 0.000 0.661 112 A CB -0.334 18.677 19.000 0.018 0.000 0.801 112 A HN 0.443 nan 8.150 nan 0.000 0.452 113 R N -0.743 119.813 120.500 0.092 0.000 2.075 113 R HA -0.076 4.286 4.340 0.036 0.000 0.232 113 R C 1.761 178.067 176.300 0.009 0.000 1.126 113 R CA 1.624 57.759 56.100 0.057 0.000 0.963 113 R CB -0.313 30.028 30.300 0.068 0.000 0.858 113 R HN 0.420 nan 8.270 nan 0.000 0.435 114 V N -0.410 119.495 119.914 -0.014 0.000 2.878 114 V HA -0.046 4.096 4.120 0.036 0.000 0.250 114 V C 0.528 176.382 176.094 -0.400 0.000 1.075 114 V CA 0.971 63.151 62.300 -0.200 0.000 1.096 114 V CB -0.202 31.473 31.823 -0.247 0.000 0.724 114 V HN 0.313 nan 8.190 nan 0.000 0.467 115 H N 0.542 119.678 119.070 0.109 0.000 2.380 115 H HA 0.243 4.821 4.556 0.036 0.000 0.231 115 H C -1.855 173.473 175.328 0.000 0.000 1.415 115 H CA -1.621 54.466 56.048 0.065 0.000 1.433 115 H CB 0.960 30.786 29.762 0.106 0.000 1.544 115 H HN 0.222 nan 8.280 nan 0.000 0.503 116 P HA -0.160 nan 4.420 nan 0.000 0.220 116 P C 0.759 178.072 177.300 0.022 0.000 1.144 116 P CA 1.237 64.358 63.100 0.036 0.000 0.800 116 P CB 0.339 32.054 31.700 0.025 0.000 0.772 117 D N -0.004 120.419 120.400 0.038 0.000 2.395 117 D HA 0.024 4.686 4.640 0.036 0.000 0.226 117 D C 1.039 177.336 176.300 -0.005 0.000 1.146 117 D CA -0.446 53.562 54.000 0.014 0.000 0.830 117 D CB -1.010 39.803 40.800 0.021 0.000 0.958 117 D HN 0.253 nan 8.370 nan 0.000 0.501 118 L N -1.642 119.562 121.223 -0.032 0.000 2.473 118 L HA 0.640 5.002 4.340 0.036 0.000 0.268 118 L C 0.241 177.089 176.870 -0.037 0.000 1.215 118 L CA -0.512 54.283 54.840 -0.076 0.000 0.823 118 L CB 0.792 42.703 42.059 -0.246 0.000 1.099 118 L HN -0.063 nan 8.230 nan 0.000 0.483 119 G N 1.532 110.331 108.800 -0.003 0.000 2.452 119 G HA2 0.579 4.561 3.960 0.036 0.000 0.324 119 G HA3 0.579 4.561 3.960 0.036 0.000 0.324 119 G C -1.097 173.855 174.900 0.087 0.000 1.214 119 G CA -0.566 44.556 45.100 0.036 0.000 0.947 119 G HN 0.566 nan 8.290 nan 0.000 0.478 120 V N 2.924 122.900 119.914 0.102 0.000 2.459 120 V HA 0.460 4.602 4.120 0.036 0.000 0.295 120 V C -0.509 175.686 176.094 0.168 0.000 1.029 120 V CA -0.879 61.521 62.300 0.167 0.000 0.874 120 V CB 1.656 33.573 31.823 0.156 0.000 0.985 120 V HN 0.537 nan 8.190 nan 0.000 0.438 121 I N 3.825 124.520 120.570 0.207 0.000 2.389 121 I HA 0.308 4.500 4.170 0.036 0.000 0.288 121 I C -0.711 175.558 176.117 0.252 0.000 0.999 121 I CA -0.502 60.912 61.300 0.189 0.000 1.129 121 I CB 1.698 39.786 38.000 0.145 0.000 1.288 121 I HN 0.767 nan 8.210 nan 0.000 0.444 122 W N 8.113 129.417 121.300 0.007 0.000 2.299 122 W HA 0.440 5.122 4.660 0.036 0.000 0.319 122 W C -1.328 175.245 176.519 0.090 0.000 1.008 122 W CA -0.571 56.803 57.345 0.047 0.000 1.384 122 W CB 1.650 31.051 29.460 -0.099 0.000 1.220 122 W HN 0.093 nan 8.180 nan 0.000 0.402 123 V N 6.897 126.808 119.914 -0.005 0.000 2.408 123 V HA 0.263 4.405 4.120 0.036 0.000 0.267 123 V C -0.023 175.956 176.094 -0.192 0.000 1.047 123 V CA 0.442 62.630 62.300 -0.187 0.000 0.937 123 V CB 1.041 32.444 31.823 -0.701 0.000 0.999 123 V HN 0.435 nan 8.190 nan 0.000 0.472 124 D N 3.056 123.493 120.400 0.061 0.000 2.720 124 D HA 0.378 5.040 4.640 0.036 0.000 0.239 124 D C 0.385 176.743 176.300 0.097 0.000 1.218 124 D CA 0.011 54.100 54.000 0.149 0.000 0.748 124 D CB 2.351 43.460 40.800 0.515 0.000 1.387 124 D HN 0.406 nan 8.370 nan 0.000 0.438 125 A N 1.440 124.255 122.820 -0.008 0.000 2.119 125 A HA 0.087 4.428 4.320 0.036 0.000 0.216 125 A C 0.252 177.540 177.584 -0.494 0.000 1.152 125 A CA 1.212 53.077 52.037 -0.286 0.000 0.708 125 A CB -0.330 18.402 19.000 -0.448 0.000 0.805 125 A HN 0.546 nan 8.150 nan 0.000 0.460 126 H N -2.962 116.157 119.070 0.083 0.000 2.771 126 H HA 0.450 5.028 4.556 0.037 0.000 0.367 126 H C 1.157 176.491 175.328 0.009 0.000 1.172 126 H CA 0.009 56.069 56.048 0.020 0.000 1.186 126 H CB 1.045 30.822 29.762 0.026 0.000 1.790 126 H HN 0.076 nan 8.280 nan 0.000 0.556 127 T N -2.952 111.551 114.554 -0.084 0.000 3.043 127 T HA -0.022 4.349 4.350 0.036 0.000 0.263 127 T C 0.088 174.678 174.700 -0.184 0.000 1.094 127 T CA 0.397 62.244 62.100 -0.422 0.000 1.127 127 T CB -0.267 68.209 68.868 -0.653 0.000 0.905 127 T HN 0.653 nan 8.240 nan 0.000 0.490 128 D N 0.357 120.745 120.400 -0.020 0.000 2.701 128 D HA -0.151 4.511 4.640 0.036 0.000 0.235 128 D C 0.103 176.350 176.300 -0.089 0.000 1.155 128 D CA 0.389 54.387 54.000 -0.004 0.000 0.649 128 D CB -1.594 39.293 40.800 0.146 0.000 1.050 128 D HN 0.579 nan 8.370 nan 0.000 0.425 129 I N -0.737 119.773 120.570 -0.100 0.000 3.936 129 I HA 0.009 4.201 4.170 0.036 0.000 0.330 129 I C 0.273 176.352 176.117 -0.062 0.000 1.509 129 I CA -0.290 60.952 61.300 -0.096 0.000 1.126 129 I CB 0.148 38.083 38.000 -0.110 0.000 1.115 129 I HN -0.112 nan 8.210 nan 0.000 0.424 130 N N 2.015 120.695 118.700 -0.032 0.000 2.492 130 N HA 0.081 4.843 4.740 0.036 0.000 0.260 130 N C 0.213 175.702 175.510 -0.036 0.000 1.215 130 N CA 0.470 53.508 53.050 -0.021 0.000 0.923 130 N CB 1.055 39.546 38.487 0.007 0.000 1.092 130 N HN 0.254 nan 8.380 nan 0.000 0.448 131 T N -1.196 113.320 114.554 -0.063 0.000 2.912 131 T HA 0.368 4.740 4.350 0.036 0.000 0.280 131 T C -1.907 172.750 174.700 -0.073 0.000 0.989 131 T CA -1.741 60.281 62.100 -0.131 0.000 0.995 131 T CB 1.682 70.466 68.868 -0.141 0.000 1.077 131 T HN 0.128 nan 8.240 nan 0.000 0.531 132 P HA 0.079 nan 4.420 nan 0.000 0.223 132 P C 1.070 178.388 177.300 0.029 0.000 1.144 132 P CA 0.814 63.928 63.100 0.023 0.000 0.783 132 P CB -0.038 31.704 31.700 0.071 0.000 0.771 133 L N -2.214 119.002 121.223 -0.012 0.000 2.513 133 L HA 0.085 4.447 4.340 0.036 0.000 0.222 133 L C 2.001 178.857 176.870 -0.023 0.000 1.096 133 L CA 1.263 56.094 54.840 -0.016 0.000 0.857 133 L CB -0.755 41.288 42.059 -0.026 0.000 1.026 133 L HN 0.079 nan 8.230 nan 0.000 0.469 134 T N -5.200 109.339 114.554 -0.024 0.000 3.014 134 T HA -0.010 4.362 4.350 0.036 0.000 0.250 134 T C 1.093 175.788 174.700 -0.008 0.000 1.060 134 T CA 0.039 62.126 62.100 -0.022 0.000 1.040 134 T CB -0.118 68.736 68.868 -0.023 0.000 0.971 134 T HN 0.044 nan 8.240 nan 0.000 0.497 135 T N 1.417 115.974 114.554 0.004 0.000 2.937 135 T HA 0.201 4.573 4.350 0.036 0.000 0.316 135 T C 0.887 175.598 174.700 0.018 0.000 1.079 135 T CA 0.552 62.665 62.100 0.022 0.000 1.131 135 T CB 0.597 69.493 68.868 0.048 0.000 1.000 135 T HN 0.319 nan 8.240 nan 0.000 0.549 136 T N 2.051 116.618 114.554 0.022 0.000 2.955 136 T HA 0.080 4.452 4.350 0.036 0.000 0.251 136 T C 2.123 176.838 174.700 0.025 0.000 1.002 136 T CA 0.439 62.549 62.100 0.016 0.000 0.970 136 T CB 0.088 68.962 68.868 0.009 0.000 1.091 136 T HN 0.723 nan 8.240 nan 0.000 0.495 137 S N 0.641 116.365 115.700 0.040 0.000 2.470 137 S HA 0.360 4.852 4.470 0.036 0.000 0.222 137 S C 2.069 176.702 174.600 0.054 0.000 1.024 137 S CA 0.875 59.104 58.200 0.048 0.000 0.931 137 S CB -0.234 63.007 63.200 0.068 0.000 0.791 137 S HN 0.645 nan 8.310 nan 0.000 0.513 138 G N 1.664 110.505 108.800 0.067 0.000 2.179 138 G HA2 -0.232 3.749 3.960 0.036 0.000 0.260 138 G HA3 -0.232 3.749 3.960 0.036 0.000 0.260 138 G C -0.277 174.683 174.900 0.099 0.000 0.977 138 G CA 0.060 45.208 45.100 0.079 0.000 0.641 138 G HN 0.545 nan 8.290 nan 0.000 0.533 139 N N 0.520 119.286 118.700 0.111 0.000 2.430 139 N HA 0.400 5.161 4.740 0.036 0.000 0.265 139 N C 1.554 177.195 175.510 0.218 0.000 1.100 139 N CA -0.266 52.857 53.050 0.121 0.000 0.961 139 N CB 1.224 39.772 38.487 0.103 0.000 1.075 139 N HN 0.199 nan 8.380 nan 0.000 0.478 140 L N 1.641 122.976 121.223 0.188 0.000 2.450 140 L HA -0.157 4.205 4.340 0.036 0.000 0.224 140 L C 1.901 178.945 176.870 0.291 0.000 1.149 140 L CA 0.949 55.919 54.840 0.217 0.000 0.816 140 L CB -0.419 41.758 42.059 0.196 0.000 0.932 140 L HN 0.725 nan 8.230 nan 0.000 0.449 141 H N -2.791 116.361 119.070 0.137 0.000 2.559 141 H HA 0.067 4.644 4.556 0.035 0.000 0.273 141 H C 1.595 177.022 175.328 0.164 0.000 1.000 141 H CA 0.441 56.592 56.048 0.172 0.000 1.195 141 H CB 0.041 29.900 29.762 0.163 0.000 1.368 141 H HN 0.182 nan 8.280 nan 0.000 0.592 142 G N 0.142 109.048 108.800 0.176 0.000 3.690 142 G HA2 0.118 4.100 3.960 0.036 0.000 0.283 142 G HA3 0.118 4.100 3.960 0.036 0.000 0.283 142 G C 0.482 175.427 174.900 0.076 0.000 1.057 142 G CA -0.311 44.793 45.100 0.007 0.000 0.821 142 G HN 0.463 nan 8.290 nan 0.000 0.526 143 Q N -0.346 119.539 119.800 0.142 0.000 2.081 143 Q HA 0.084 4.446 4.340 0.036 0.000 0.220 143 Q C -1.158 174.982 176.000 0.233 0.000 0.775 143 Q CA -0.560 55.340 55.803 0.162 0.000 0.983 143 Q CB 1.092 29.973 28.738 0.238 0.000 1.188 143 Q HN 0.246 nan 8.270 nan 0.000 0.458 144 P HA -0.204 nan 4.420 nan 0.000 0.216 144 P C 1.337 178.727 177.300 0.151 0.000 1.154 144 P CA 1.346 64.571 63.100 0.209 0.000 0.865 144 P CB 0.120 31.968 31.700 0.247 0.000 0.789 145 V N 1.192 121.077 119.914 -0.048 0.000 2.515 145 V HA -0.194 3.947 4.120 0.036 0.000 0.250 145 V C 3.017 179.076 176.094 -0.058 0.000 1.058 145 V CA 2.243 64.448 62.300 -0.158 0.000 1.064 145 V CB -1.800 29.790 31.823 -0.388 0.000 0.675 145 V HN 0.306 nan 8.190 nan 0.000 0.461 146 S N 0.162 115.840 115.700 -0.036 0.000 2.419 146 S HA -0.193 4.298 4.470 0.036 0.000 0.235 146 S C 1.814 176.300 174.600 -0.190 0.000 1.019 146 S CA 1.552 59.676 58.200 -0.126 0.000 0.982 146 S CB -0.715 62.369 63.200 -0.193 0.000 0.789 146 S HN 0.501 nan 8.310 nan 0.000 0.490 147 F N 1.274 121.150 119.950 -0.122 0.000 2.367 147 F HA 0.351 4.897 4.527 0.033 0.000 0.298 147 F C 2.000 177.729 175.800 -0.118 0.000 1.094 147 F CA 0.486 58.401 58.000 -0.141 0.000 1.409 147 F CB -0.220 38.690 39.000 -0.151 0.000 1.064 147 F HN 0.171 nan 8.300 nan 0.000 0.528 148 L N -0.813 120.461 121.223 0.086 0.000 2.249 148 L HA 0.035 4.397 4.340 0.036 0.000 0.207 148 L C 0.638 177.493 176.870 -0.025 0.000 1.090 148 L CA 0.195 55.048 54.840 0.022 0.000 0.802 148 L CB -0.300 41.774 42.059 0.026 0.000 0.947 148 L HN -0.078 nan 8.230 nan 0.000 0.453 149 L N 1.172 122.366 121.223 -0.049 0.000 2.418 149 L HA 0.006 4.367 4.340 0.036 0.000 0.274 149 L C 1.300 178.134 176.870 -0.060 0.000 1.135 149 L CA 0.094 54.898 54.840 -0.059 0.000 0.870 149 L CB 0.854 42.870 42.059 -0.071 0.000 1.154 149 L HN 0.137 nan 8.230 nan 0.000 0.462 150 K N 2.043 122.414 120.400 -0.048 0.000 2.063 150 K HA -0.204 4.138 4.320 0.036 0.000 0.208 150 K C 1.516 178.086 176.600 -0.050 0.000 1.048 150 K CA 1.465 57.725 56.287 -0.046 0.000 0.928 150 K CB 0.095 32.574 32.500 -0.035 0.000 0.713 150 K HN 0.519 nan 8.250 nan 0.000 0.442 151 E N 0.585 120.757 120.200 -0.048 0.000 2.204 151 E HA -0.149 4.223 4.350 0.036 0.000 0.195 151 E C 1.220 177.787 176.600 -0.055 0.000 0.990 151 E CA 0.738 57.109 56.400 -0.047 0.000 0.821 151 E CB 0.008 29.681 29.700 -0.045 0.000 0.750 151 E HN 0.059 nan 8.360 nan 0.000 0.477 152 L N 0.348 121.530 121.223 -0.070 0.000 2.592 152 L HA 0.115 4.477 4.340 0.036 0.000 0.227 152 L C 0.434 177.244 176.870 -0.100 0.000 1.127 152 L CA 0.320 55.109 54.840 -0.085 0.000 0.884 152 L CB -0.181 41.814 42.059 -0.107 0.000 1.065 152 L HN -0.148 nan 8.230 nan 0.000 0.457 153 K N -0.138 120.210 120.400 -0.086 0.000 2.412 153 K HA 0.369 4.711 4.320 0.036 0.000 0.284 153 K C 1.002 177.560 176.600 -0.070 0.000 1.046 153 K CA 0.898 57.133 56.287 -0.086 0.000 0.999 153 K CB 0.021 32.481 32.500 -0.067 0.000 0.941 153 K HN 0.240 nan 8.250 nan 0.000 0.474 154 G N 3.630 112.384 108.800 -0.076 0.000 2.168 154 G HA2 -0.152 3.830 3.960 0.036 0.000 0.197 154 G HA3 -0.152 3.830 3.960 0.036 0.000 0.197 154 G C 0.397 175.261 174.900 -0.059 0.000 0.997 154 G CA -0.101 44.965 45.100 -0.057 0.000 0.658 154 G HN 0.622 nan 8.290 nan 0.000 0.513 155 K N -0.961 119.388 120.400 -0.085 0.000 2.529 155 K HA 0.359 4.700 4.320 0.036 0.000 0.215 155 K C 0.051 176.575 176.600 -0.128 0.000 1.286 155 K CA -0.134 56.102 56.287 -0.085 0.000 0.997 155 K CB 1.163 33.618 32.500 -0.074 0.000 1.063 155 K HN 0.320 nan 8.250 nan 0.000 0.590 156 I N 3.460 123.921 120.570 -0.181 0.000 2.321 156 I HA 0.205 4.397 4.170 0.036 0.000 0.291 156 I C -2.236 173.769 176.117 -0.188 0.000 0.998 156 I CA -2.332 58.801 61.300 -0.280 0.000 1.227 156 I CB 1.030 38.740 38.000 -0.483 0.000 1.368 156 I HN -0.078 nan 8.210 nan 0.000 0.466 157 P HA 0.133 nan 4.420 nan 0.000 0.274 157 P C -1.028 176.202 177.300 -0.116 0.000 1.260 157 P CA -0.377 62.708 63.100 -0.024 0.000 0.793 157 P CB 0.450 32.258 31.700 0.180 0.000 1.048 158 D N 0.357 120.703 120.400 -0.090 0.000 2.453 158 D HA 0.150 4.812 4.640 0.036 0.000 0.223 158 D C -0.472 175.583 176.300 -0.408 0.000 1.183 158 D CA 0.083 53.998 54.000 -0.142 0.000 0.933 158 D CB 0.086 40.858 40.800 -0.047 0.000 1.038 158 D HN -0.055 nan 8.370 nan 0.000 0.513 159 V N 4.190 123.836 119.914 -0.447 0.000 2.461 159 V HA 0.187 4.329 4.120 0.036 0.000 0.275 159 V C -1.943 174.077 176.094 -0.124 0.000 1.047 159 V CA -1.743 60.149 62.300 -0.680 0.000 0.955 159 V CB 1.204 32.800 31.823 -0.379 0.000 0.988 159 V HN 0.263 nan 8.190 nan 0.000 0.471 160 P HA 0.196 nan 4.420 nan 0.000 0.260 160 P C 0.939 178.336 177.300 0.160 0.000 1.185 160 P CA 1.486 64.622 63.100 0.059 0.000 0.763 160 P CB 0.391 32.141 31.700 0.084 0.000 0.776 161 G N 2.001 110.862 108.800 0.100 0.000 2.218 161 G HA2 -0.262 3.720 3.960 0.036 0.000 0.216 161 G HA3 -0.262 3.720 3.960 0.036 0.000 0.216 161 G C 0.361 175.172 174.900 -0.148 0.000 0.994 161 G CA -0.420 44.644 45.100 -0.060 0.000 0.637 161 G HN 0.436 nan 8.290 nan 0.000 0.505 162 F N 1.923 121.936 119.950 0.104 0.000 2.683 162 F HA 0.285 4.830 4.527 0.029 0.000 0.306 162 F C 2.175 177.855 175.800 -0.201 0.000 1.102 162 F CA 0.625 58.588 58.000 -0.061 0.000 1.244 162 F CB 0.604 39.550 39.000 -0.091 0.000 1.029 162 F HN 0.219 nan 8.300 nan 0.000 0.545 163 S N 0.811 116.586 115.700 0.125 0.000 2.400 163 S HA -0.227 4.264 4.470 0.036 0.000 0.232 163 S C 1.849 176.471 174.600 0.036 0.000 1.025 163 S CA 1.214 59.455 58.200 0.069 0.000 0.993 163 S CB -0.992 62.269 63.200 0.102 0.000 0.808 163 S HN 0.689 nan 8.310 nan 0.000 0.478 164 W N 2.129 123.453 121.300 0.039 0.000 2.611 164 W HA 0.289 4.971 4.660 0.037 0.000 0.251 164 W C -0.264 176.287 176.519 0.053 0.000 1.265 164 W CA -0.362 56.998 57.345 0.025 0.000 1.295 164 W CB -1.146 28.307 29.460 -0.012 0.000 1.129 164 W HN 0.006 nan 8.180 nan 0.000 0.630 165 V N 2.962 122.373 119.914 -0.837 0.000 2.614 165 V HA 0.226 4.368 4.120 0.036 0.000 0.291 165 V C 0.219 176.149 176.094 -0.273 0.000 1.049 165 V CA 0.556 62.391 62.300 -0.775 0.000 1.038 165 V CB 1.092 32.507 31.823 -0.681 0.000 0.980 165 V HN -0.025 nan 8.190 nan 0.000 0.481 166 T N 6.146 120.592 114.554 -0.180 0.000 2.965 166 T HA 0.355 4.727 4.350 0.036 0.000 0.306 166 T C -2.612 172.052 174.700 -0.060 0.000 0.991 166 T CA -0.957 61.097 62.100 -0.077 0.000 1.001 166 T CB 1.595 70.449 68.868 -0.023 0.000 0.984 166 T HN 0.447 nan 8.240 nan 0.000 0.446 167 P HA 0.021 nan 4.420 nan 0.000 0.261 167 P C 0.720 178.005 177.300 -0.025 0.000 1.165 167 P CA -0.071 63.005 63.100 -0.039 0.000 0.759 167 P CB 0.181 31.853 31.700 -0.047 0.000 0.772 168 C N 2.663 121.953 119.300 -0.016 0.000 3.403 168 C HA 0.481 4.963 4.460 0.036 0.000 0.317 168 C C 0.764 175.744 174.990 -0.017 0.000 1.346 168 C CA -0.556 58.457 59.018 -0.009 0.000 1.743 168 C CB -1.353 26.390 27.740 0.005 0.000 2.308 168 C HN 0.580 nan 8.230 nan 0.000 0.675 169 I N -0.522 120.033 120.570 -0.024 0.000 2.608 169 I HA 0.684 4.876 4.170 0.036 0.000 0.295 169 I C -0.367 175.732 176.117 -0.031 0.000 1.049 169 I CA -0.307 60.977 61.300 -0.028 0.000 1.063 169 I CB 1.978 39.959 38.000 -0.032 0.000 1.248 169 I HN -0.000 nan 8.210 nan 0.000 0.424 170 S N 3.905 119.589 115.700 -0.026 0.000 2.610 170 S HA 0.582 5.074 4.470 0.036 0.000 0.273 170 S C 1.342 175.931 174.600 -0.018 0.000 1.274 170 S CA 0.074 58.259 58.200 -0.024 0.000 1.023 170 S CB 1.598 64.785 63.200 -0.022 0.000 0.962 170 S HN 0.963 nan 8.310 nan 0.000 0.523 171 A N 3.676 126.485 122.820 -0.017 0.000 2.032 171 A HA -0.137 4.205 4.320 0.036 0.000 0.221 171 A C 1.914 179.521 177.584 0.038 0.000 1.165 171 A CA 2.000 54.034 52.037 -0.004 0.000 0.645 171 A CB -0.685 18.309 19.000 -0.010 0.000 0.807 171 A HN 0.943 nan 8.150 nan 0.000 0.453 172 K N -1.165 119.258 120.400 0.039 0.000 2.404 172 K HA 0.055 4.396 4.320 0.036 0.000 0.194 172 K C -0.574 176.070 176.600 0.074 0.000 1.023 172 K CA 0.745 57.082 56.287 0.083 0.000 1.094 172 K CB 0.173 32.678 32.500 0.008 0.000 0.841 172 K HN 0.185 nan 8.250 nan 0.000 0.523 173 D N 1.620 122.047 120.400 0.045 0.000 2.615 173 D HA 0.151 4.813 4.640 0.036 0.000 0.236 173 D C -0.343 175.995 176.300 0.062 0.000 1.233 173 D CA -0.017 54.005 54.000 0.036 0.000 0.829 173 D CB 0.464 41.263 40.800 -0.003 0.000 1.024 173 D HN 0.246 nan 8.370 nan 0.000 0.490 174 I N 0.523 121.150 120.570 0.095 0.000 2.752 174 I HA 0.336 4.528 4.170 0.036 0.000 0.295 174 I C -1.851 174.279 176.117 0.022 0.000 1.219 174 I CA -0.761 60.550 61.300 0.017 0.000 1.030 174 I CB 2.445 40.367 38.000 -0.130 0.000 1.259 174 I HN -0.379 nan 8.210 nan 0.000 0.423 175 V N 7.551 127.469 119.914 0.007 0.000 2.656 175 V HA 0.461 4.602 4.120 0.036 0.000 0.307 175 V C -1.202 174.925 176.094 0.054 0.000 1.051 175 V CA -0.570 61.757 62.300 0.046 0.000 0.893 175 V CB 2.048 33.967 31.823 0.160 0.000 0.999 175 V HN 0.602 nan 8.190 nan 0.000 0.426 176 Y N 4.182 124.603 120.300 0.201 0.000 2.342 176 Y HA 0.710 5.281 4.550 0.035 0.000 0.334 176 Y C 0.150 176.220 175.900 0.283 0.000 1.067 176 Y CA -0.716 57.528 58.100 0.241 0.000 1.128 176 Y CB 1.693 40.252 38.460 0.165 0.000 1.200 176 Y HN 0.409 nan 8.280 nan 0.000 0.464 177 I N 1.771 122.590 120.570 0.416 0.000 2.534 177 I HA 0.460 4.652 4.170 0.036 0.000 0.288 177 I C 0.413 176.648 176.117 0.198 0.000 1.077 177 I CA -0.520 60.958 61.300 0.297 0.000 1.051 177 I CB 2.092 40.205 38.000 0.188 0.000 1.234 177 I HN 0.820 nan 8.210 nan 0.000 0.425 178 G N 5.147 114.048 108.800 0.169 0.000 2.179 178 G HA2 -0.179 3.803 3.960 0.036 0.000 0.220 178 G HA3 -0.179 3.803 3.960 0.036 0.000 0.220 178 G C 0.092 175.020 174.900 0.047 0.000 0.990 178 G CA -0.675 44.479 45.100 0.089 0.000 0.646 178 G HN 0.466 nan 8.290 nan 0.000 0.517 179 L N 0.379 121.633 121.223 0.053 0.000 2.525 179 L HA 0.362 4.723 4.340 0.036 0.000 0.278 179 L C 1.725 178.553 176.870 -0.071 0.000 1.218 179 L CA 1.152 55.962 54.840 -0.050 0.000 0.878 179 L CB 0.329 42.316 42.059 -0.119 0.000 1.127 179 L HN 0.560 nan 8.230 nan 0.000 0.492 180 R N -0.051 120.370 120.500 -0.132 0.000 2.425 180 R HA 0.195 4.556 4.340 0.036 0.000 0.299 180 R C -0.643 175.581 176.300 -0.127 0.000 0.830 180 R CA -0.411 55.624 56.100 -0.109 0.000 1.052 180 R CB 0.320 30.575 30.300 -0.075 0.000 1.747 180 R HN 0.466 nan 8.270 nan 0.000 0.472 181 D N 1.455 121.752 120.400 -0.171 0.000 2.714 181 D HA 0.202 4.863 4.640 0.036 0.000 0.264 181 D C -1.320 174.957 176.300 -0.039 0.000 1.231 181 D CA -0.243 53.702 54.000 -0.092 0.000 0.802 181 D CB 1.636 42.394 40.800 -0.070 0.000 1.319 181 D HN 0.011 nan 8.370 nan 0.000 0.528 182 V N 2.642 122.506 119.914 -0.083 0.000 2.394 182 V HA 0.401 4.543 4.120 0.036 0.000 0.282 182 V C 0.851 176.909 176.094 -0.059 0.000 1.031 182 V CA -0.849 61.397 62.300 -0.089 0.000 0.881 182 V CB 1.336 33.066 31.823 -0.156 0.000 0.982 182 V HN 0.294 nan 8.190 nan 0.000 0.451 183 N N 5.442 124.125 118.700 -0.028 0.000 2.371 183 N HA 0.128 4.890 4.740 0.036 0.000 0.243 183 N C -1.758 173.749 175.510 -0.005 0.000 1.287 183 N CA -0.984 52.057 53.050 -0.014 0.000 0.911 183 N CB 0.693 39.178 38.487 -0.004 0.000 1.142 183 N HN 0.386 nan 8.380 nan 0.000 0.451 184 P HA -0.117 nan 4.420 nan 0.000 0.215 184 P C 1.254 178.600 177.300 0.075 0.000 1.157 184 P CA 1.117 64.234 63.100 0.028 0.000 0.863 184 P CB -0.009 31.692 31.700 0.002 0.000 0.787 185 G N -0.042 108.782 108.800 0.039 0.000 2.418 185 G HA2 -0.253 3.729 3.960 0.036 0.000 0.217 185 G HA3 -0.253 3.729 3.960 0.036 0.000 0.217 185 G C 1.465 176.418 174.900 0.088 0.000 1.158 185 G CA 0.650 45.784 45.100 0.057 0.000 0.771 185 G HN 0.276 nan 8.290 nan 0.000 0.545 186 E N -0.551 119.667 120.200 0.030 0.000 2.085 186 E HA -0.184 4.188 4.350 0.036 0.000 0.194 186 E C 2.151 178.734 176.600 -0.029 0.000 0.994 186 E CA 0.849 57.235 56.400 -0.023 0.000 0.801 186 E CB -0.329 29.330 29.700 -0.069 0.000 0.743 186 E HN 0.579 nan 8.360 nan 0.000 0.453 187 H N -0.400 118.615 119.070 -0.092 0.000 2.353 187 H HA -0.186 4.392 4.556 0.036 0.000 0.300 187 H C 2.102 177.394 175.328 -0.061 0.000 1.090 187 H CA 1.660 57.635 56.048 -0.122 0.000 1.327 187 H CB -0.042 29.661 29.762 -0.098 0.000 1.383 187 H HN 0.230 nan 8.280 nan 0.000 0.508 188 Y N 1.197 121.459 120.300 -0.062 0.000 2.165 188 Y HA -0.227 4.344 4.550 0.035 0.000 0.286 188 Y C 2.510 178.338 175.900 -0.119 0.000 1.155 188 Y CA 1.442 59.489 58.100 -0.090 0.000 1.164 188 Y CB -0.411 38.026 38.460 -0.038 0.000 0.978 188 Y HN 0.137 nan 8.280 nan 0.000 0.513 189 I N 0.074 120.580 120.570 -0.106 0.000 2.142 189 I HA -0.331 3.861 4.170 0.036 0.000 0.240 189 I C 2.490 178.475 176.117 -0.221 0.000 1.078 189 I CA 1.469 62.673 61.300 -0.160 0.000 1.343 189 I CB -1.344 36.619 38.000 -0.063 0.000 1.046 189 I HN 0.357 nan 8.210 nan 0.000 0.405 190 L N 0.474 121.564 121.223 -0.222 0.000 1.978 190 L HA -0.278 4.084 4.340 0.036 0.000 0.218 190 L C 2.689 179.451 176.870 -0.179 0.000 1.075 190 L CA 1.682 56.403 54.840 -0.198 0.000 0.767 190 L CB -0.753 41.100 42.059 -0.343 0.000 0.890 190 L HN 0.228 nan 8.230 nan 0.000 0.434 191 K N -0.724 119.491 120.400 -0.308 0.000 2.148 191 K HA -0.072 4.270 4.320 0.036 0.000 0.204 191 K C 2.051 178.497 176.600 -0.258 0.000 1.050 191 K CA 1.459 57.593 56.287 -0.255 0.000 0.942 191 K CB -0.556 31.756 32.500 -0.314 0.000 0.724 191 K HN 0.355 nan 8.250 nan 0.000 0.446 192 T N 1.914 116.237 114.554 -0.386 0.000 2.812 192 T HA 0.028 4.400 4.350 0.036 0.000 0.264 192 T C 1.769 176.341 174.700 -0.214 0.000 1.042 192 T CA 0.762 62.635 62.100 -0.380 0.000 1.140 192 T CB 0.023 68.492 68.868 -0.665 0.000 0.870 192 T HN 0.101 nan 8.240 nan 0.000 0.445 193 L N 0.518 121.636 121.223 -0.175 0.000 2.591 193 L HA 0.287 4.649 4.340 0.036 0.000 0.228 193 L C 1.636 178.470 176.870 -0.060 0.000 1.133 193 L CA 0.061 54.842 54.840 -0.099 0.000 0.880 193 L CB -0.495 41.516 42.059 -0.079 0.000 1.033 193 L HN 0.445 nan 8.230 nan 0.000 0.450 194 G N 1.603 110.362 108.800 -0.069 0.000 2.273 194 G HA2 -0.289 3.693 3.960 0.036 0.000 0.280 194 G HA3 -0.289 3.693 3.960 0.036 0.000 0.280 194 G C 0.210 175.110 174.900 -0.000 0.000 1.047 194 G CA -0.106 44.971 45.100 -0.038 0.000 0.869 194 G HN 0.340 nan 8.290 nan 0.000 0.502 195 I N -0.201 120.385 120.570 0.027 0.000 2.556 195 I HA 0.186 4.377 4.170 0.036 0.000 0.284 195 I C 0.854 177.003 176.117 0.054 0.000 1.114 195 I CA -0.376 60.974 61.300 0.084 0.000 1.418 195 I CB 0.883 38.980 38.000 0.161 0.000 1.394 195 I HN 0.038 nan 8.210 nan 0.000 0.552 196 K N 7.499 127.841 120.400 -0.097 0.000 2.276 196 K HA 0.318 4.660 4.320 0.036 0.000 0.283 196 K C -1.173 175.297 176.600 -0.216 0.000 1.044 196 K CA 0.041 56.069 56.287 -0.432 0.000 0.944 196 K CB 0.415 32.311 32.500 -1.006 0.000 1.012 196 K HN 0.427 nan 8.250 nan 0.000 0.472 197 Y N 0.910 120.999 120.300 -0.352 0.000 2.609 197 Y HA 0.616 5.188 4.550 0.036 0.000 0.336 197 Y C -1.520 174.099 175.900 -0.467 0.000 1.129 197 Y CA -1.629 56.367 58.100 -0.173 0.000 1.040 197 Y CB 0.988 39.444 38.460 -0.006 0.000 1.310 197 Y HN 0.303 nan 8.280 nan 0.000 0.460 198 F N 2.187 122.263 119.950 0.209 0.000 2.676 198 F HA 0.514 5.063 4.527 0.036 0.000 0.371 198 F C 0.414 176.327 175.800 0.189 0.000 1.141 198 F CA -0.688 57.388 58.000 0.127 0.000 1.133 198 F CB 1.506 40.541 39.000 0.060 0.000 1.376 198 F HN 0.747 nan 8.300 nan 0.000 0.491 199 S N 2.098 118.000 115.700 0.335 0.000 2.633 199 S HA 0.167 4.659 4.470 0.036 0.000 0.257 199 S C 1.439 176.135 174.600 0.160 0.000 1.265 199 S CA -0.695 57.623 58.200 0.197 0.000 0.980 199 S CB 0.649 63.925 63.200 0.126 0.000 1.017 199 S HN 0.492 nan 8.310 nan 0.000 0.577 200 M N 0.644 120.300 119.600 0.093 0.000 2.358 200 M HA -0.046 4.456 4.480 0.036 0.000 0.264 200 M C 2.094 178.442 176.300 0.079 0.000 1.064 200 M CA 1.248 56.595 55.300 0.078 0.000 1.093 200 M CB -2.199 30.428 32.600 0.045 0.000 1.401 200 M HN 0.810 nan 8.290 nan 0.000 0.440 201 T N 0.096 114.699 114.554 0.081 0.000 2.812 201 T HA -0.101 4.271 4.350 0.036 0.000 0.264 201 T C 1.683 176.438 174.700 0.092 0.000 1.042 201 T CA 1.225 63.368 62.100 0.073 0.000 1.140 201 T CB -0.010 68.896 68.868 0.064 0.000 0.870 201 T HN 0.281 nan 8.240 nan 0.000 0.445 202 E N 0.710 120.991 120.200 0.135 0.000 2.152 202 E HA -0.008 4.364 4.350 0.036 0.000 0.192 202 E C 2.268 178.970 176.600 0.170 0.000 0.983 202 E CA 0.342 56.846 56.400 0.174 0.000 0.818 202 E CB -0.505 29.356 29.700 0.268 0.000 0.758 202 E HN 0.240 nan 8.360 nan 0.000 0.467 203 V N 1.489 121.492 119.914 0.149 0.000 2.358 203 V HA -0.226 3.916 4.120 0.036 0.000 0.246 203 V C 1.426 177.553 176.094 0.054 0.000 1.047 203 V CA 1.876 64.229 62.300 0.087 0.000 1.035 203 V CB -0.415 31.455 31.823 0.080 0.000 0.658 203 V HN 0.209 nan 8.190 nan 0.000 0.452 204 D N -0.247 120.187 120.400 0.058 0.000 2.144 204 D HA -0.162 4.500 4.640 0.036 0.000 0.199 204 D C 2.277 178.598 176.300 0.034 0.000 0.984 204 D CA 1.290 55.314 54.000 0.040 0.000 0.834 204 D CB -0.217 40.607 40.800 0.040 0.000 0.955 204 D HN 0.369 nan 8.370 nan 0.000 0.465 205 R N 0.275 120.803 120.500 0.046 0.000 2.062 205 R HA 0.001 4.363 4.340 0.036 0.000 0.229 205 R C 2.130 178.451 176.300 0.034 0.000 1.128 205 R CA 0.823 56.948 56.100 0.041 0.000 0.960 205 R CB -0.073 30.258 30.300 0.051 0.000 0.855 205 R HN 0.170 nan 8.270 nan 0.000 0.432 206 L N -0.597 120.652 121.223 0.044 0.000 2.408 206 L HA 0.339 4.701 4.340 0.036 0.000 0.215 206 L C 0.793 177.657 176.870 -0.010 0.000 1.081 206 L CA 0.287 55.143 54.840 0.026 0.000 0.840 206 L CB 0.131 42.220 42.059 0.050 0.000 1.002 206 L HN 0.483 nan 8.230 nan 0.000 0.468 207 G N 0.485 109.274 108.800 -0.018 0.000 2.719 207 G HA2 -0.214 3.768 3.960 0.036 0.000 0.686 207 G HA3 -0.214 3.768 3.960 0.036 0.000 0.686 207 G C -0.061 174.788 174.900 -0.085 0.000 1.201 207 G CA -0.277 44.790 45.100 -0.055 0.000 0.768 207 G HN -0.014 nan 8.290 nan 0.000 0.629 208 I N 2.021 122.522 120.570 -0.115 0.000 2.614 208 I HA 0.112 4.304 4.170 0.036 0.000 0.258 208 I C 2.484 178.531 176.117 -0.117 0.000 1.189 208 I CA 2.811 64.048 61.300 -0.104 0.000 1.462 208 I CB -0.486 37.468 38.000 -0.077 0.000 1.092 208 I HN 0.901 nan 8.210 nan 0.000 0.442 209 G N -0.080 108.573 108.800 -0.244 0.000 2.421 209 G HA2 -0.314 3.668 3.960 0.036 0.000 0.216 209 G HA3 -0.314 3.668 3.960 0.036 0.000 0.216 209 G C 1.748 176.640 174.900 -0.014 0.000 1.171 209 G CA 0.934 45.941 45.100 -0.154 0.000 0.775 209 G HN 0.304 nan 8.290 nan 0.000 0.543 210 K N 0.173 120.536 120.400 -0.061 0.000 2.103 210 K HA 0.085 4.427 4.320 0.036 0.000 0.204 210 K C 2.509 179.026 176.600 -0.138 0.000 1.052 210 K CA 0.741 56.996 56.287 -0.055 0.000 0.945 210 K CB -0.589 31.891 32.500 -0.034 0.000 0.722 210 K HN 0.130 nan 8.250 nan 0.000 0.443 211 V N 0.797 120.571 119.914 -0.232 0.000 2.392 211 V HA -0.267 3.875 4.120 0.036 0.000 0.249 211 V C 2.258 178.034 176.094 -0.530 0.000 1.059 211 V CA 1.597 63.538 62.300 -0.598 0.000 1.051 211 V CB -0.418 31.118 31.823 -0.477 0.000 0.658 211 V HN 0.374 nan 8.190 nan 0.000 0.455 212 M N -0.918 118.573 119.600 -0.182 0.000 2.288 212 M HA -0.073 4.429 4.480 0.036 0.000 0.266 212 M C 2.122 178.390 176.300 -0.053 0.000 1.072 212 M CA 1.298 56.553 55.300 -0.075 0.000 1.132 212 M CB -1.046 31.601 32.600 0.078 0.000 1.386 212 M HN 0.484 nan 8.290 nan 0.000 0.432 213 E N 0.615 120.796 120.200 -0.032 0.000 2.047 213 E HA -0.196 4.175 4.350 0.036 0.000 0.191 213 E C 1.685 178.290 176.600 0.009 0.000 0.987 213 E CA 1.274 57.673 56.400 -0.001 0.000 0.799 213 E CB 0.171 29.878 29.700 0.013 0.000 0.752 213 E HN 0.555 nan 8.360 nan 0.000 0.449 214 E N -0.340 119.851 120.200 -0.016 0.000 2.072 214 E HA -0.122 4.250 4.350 0.036 0.000 0.191 214 E C 2.155 178.849 176.600 0.157 0.000 0.985 214 E CA 1.376 57.832 56.400 0.092 0.000 0.801 214 E CB -0.050 29.759 29.700 0.181 0.000 0.750 214 E HN 0.193 nan 8.360 nan 0.000 0.452 215 T N 1.694 116.263 114.554 0.025 0.000 2.652 215 T HA -0.142 4.229 4.350 0.036 0.000 0.267 215 T C 1.905 176.705 174.700 0.167 0.000 1.039 215 T CA 0.976 63.157 62.100 0.136 0.000 1.153 215 T CB -0.202 68.672 68.868 0.009 0.000 0.863 215 T HN 0.090 nan 8.240 nan 0.000 0.428 216 L N 0.657 121.930 121.223 0.082 0.000 2.141 216 L HA -0.052 4.310 4.340 0.036 0.000 0.209 216 L C 2.819 179.735 176.870 0.077 0.000 1.094 216 L CA 1.007 55.886 54.840 0.065 0.000 0.763 216 L CB -0.529 41.540 42.059 0.016 0.000 0.908 216 L HN 0.297 nan 8.230 nan 0.000 0.437 217 S N -0.729 115.029 115.700 0.096 0.000 2.371 217 S HA -0.219 4.273 4.470 0.036 0.000 0.224 217 S C 2.079 176.745 174.600 0.110 0.000 1.029 217 S CA 0.706 58.956 58.200 0.084 0.000 0.978 217 S CB -0.310 62.942 63.200 0.086 0.000 0.833 217 S HN 0.456 nan 8.310 nan 0.000 0.466 218 Y N 1.813 122.143 120.300 0.051 0.000 2.165 218 Y HA -0.042 4.529 4.550 0.036 0.000 0.286 218 Y C 1.854 177.774 175.900 0.033 0.000 1.155 218 Y CA 1.923 60.053 58.100 0.051 0.000 1.164 218 Y CB -0.209 38.304 38.460 0.089 0.000 0.978 218 Y HN 0.272 nan 8.280 nan 0.000 0.513 219 L N -0.900 120.390 121.223 0.113 0.000 2.307 219 L HA -0.019 4.343 4.340 0.036 0.000 0.211 219 L C 1.414 178.270 176.870 -0.023 0.000 1.099 219 L CA 0.551 55.403 54.840 0.020 0.000 0.816 219 L CB -0.084 42.043 42.059 0.114 0.000 0.952 219 L HN 0.231 nan 8.230 nan 0.000 0.455 220 L N -1.584 119.637 121.223 -0.004 0.000 2.766 220 L HA 0.285 4.647 4.340 0.036 0.000 0.242 220 L C 2.243 179.099 176.870 -0.024 0.000 1.136 220 L CA 0.110 54.941 54.840 -0.016 0.000 0.933 220 L CB -0.150 41.905 42.059 -0.006 0.000 1.241 220 L HN 0.082 nan 8.230 nan 0.000 0.522 221 G N 0.413 109.195 108.800 -0.029 0.000 2.418 221 G HA2 -0.194 3.788 3.960 0.036 0.000 0.217 221 G HA3 -0.194 3.788 3.960 0.036 0.000 0.217 221 G C 1.758 176.636 174.900 -0.037 0.000 1.158 221 G CA 0.264 45.347 45.100 -0.027 0.000 0.771 221 G HN 0.077 nan 8.290 nan 0.000 0.545 222 R N 0.497 120.963 120.500 -0.057 0.000 2.075 222 R HA 0.023 4.384 4.340 0.036 0.000 0.232 222 R C 0.495 176.772 176.300 -0.037 0.000 1.126 222 R CA 1.207 57.275 56.100 -0.052 0.000 0.963 222 R CB -0.257 30.000 30.300 -0.071 0.000 0.858 222 R HN 0.489 nan 8.270 nan 0.000 0.435 223 K N -0.414 119.964 120.400 -0.036 0.000 2.639 223 K HA 0.218 4.560 4.320 0.036 0.000 0.279 223 K C -1.133 175.453 176.600 -0.024 0.000 0.976 223 K CA -0.778 55.493 56.287 -0.026 0.000 0.861 223 K CB 1.118 33.605 32.500 -0.022 0.000 1.436 223 K HN -0.342 nan 8.250 nan 0.000 0.400 224 K N 2.062 122.450 120.400 -0.019 0.000 2.382 224 K HA 0.229 4.571 4.320 0.036 0.000 0.275 224 K C 0.134 176.724 176.600 -0.017 0.000 1.009 224 K CA -0.015 56.260 56.287 -0.019 0.000 0.970 224 K CB 0.257 32.745 32.500 -0.020 0.000 0.934 224 K HN 0.811 nan 8.250 nan 0.000 0.479 225 R N 0.893 121.382 120.500 -0.018 0.000 2.680 225 R HA 0.448 4.809 4.340 0.036 0.000 0.269 225 R C -2.991 173.295 176.300 -0.024 0.000 1.026 225 R CA -1.964 54.127 56.100 -0.017 0.000 0.889 225 R CB 0.091 30.383 30.300 -0.014 0.000 1.241 225 R HN 0.195 nan 8.270 nan 0.000 0.463 226 P HA 0.025 nan 4.420 nan 0.000 0.264 226 P C -0.488 176.814 177.300 0.004 0.000 1.183 226 P CA 0.039 63.108 63.100 -0.051 0.000 0.763 226 P CB 0.408 32.023 31.700 -0.141 0.000 0.807 227 I N 3.060 123.657 120.570 0.045 0.000 2.359 227 I HA 0.226 4.418 4.170 0.036 0.000 0.294 227 I C 0.254 176.472 176.117 0.169 0.000 0.987 227 I CA -0.325 61.024 61.300 0.081 0.000 1.225 227 I CB 0.891 38.916 38.000 0.041 0.000 1.366 227 I HN 0.466 nan 8.210 nan 0.000 0.466 228 H N 6.145 125.285 119.070 0.116 0.000 2.551 228 H HA 0.498 5.077 4.556 0.038 0.000 0.321 228 H C -1.216 174.191 175.328 0.133 0.000 1.028 228 H CA -0.631 55.528 56.048 0.185 0.000 1.215 228 H CB 1.409 31.279 29.762 0.180 0.000 1.414 228 H HN 0.414 nan 8.280 nan 0.000 0.480 229 L N 4.780 125.961 121.223 -0.070 0.000 2.276 229 L HA 0.396 4.758 4.340 0.036 0.000 0.286 229 L C -0.729 176.163 176.870 0.035 0.000 1.024 229 L CA -0.075 54.791 54.840 0.042 0.000 0.826 229 L CB 1.244 43.308 42.059 0.008 0.000 1.211 229 L HN 0.553 nan 8.230 nan 0.000 0.422 230 S N 5.413 121.181 115.700 0.114 0.000 2.423 230 S HA 0.458 4.949 4.470 0.036 0.000 0.317 230 S C -0.876 173.627 174.600 -0.163 0.000 1.065 230 S CA -0.382 57.803 58.200 -0.026 0.000 1.111 230 S CB -0.202 62.846 63.200 -0.253 0.000 0.968 230 S HN 0.448 nan 8.310 nan 0.000 0.474 231 F N 4.674 124.492 119.950 -0.220 0.000 2.388 231 F HA 0.394 4.943 4.527 0.036 0.000 0.358 231 F C 0.035 175.664 175.800 -0.284 0.000 1.122 231 F CA -0.980 56.900 58.000 -0.200 0.000 1.056 231 F CB 0.945 39.866 39.000 -0.131 0.000 1.155 231 F HN 0.439 nan 8.300 nan 0.000 0.461 232 D N 4.808 125.015 120.400 -0.322 0.000 2.274 232 D HA 0.123 4.785 4.640 0.036 0.000 0.239 232 D C 1.169 177.458 176.300 -0.019 0.000 1.104 232 D CA -0.215 53.653 54.000 -0.220 0.000 0.840 232 D CB 1.782 42.510 40.800 -0.121 0.000 1.100 232 D HN 0.442 nan 8.370 nan 0.000 0.477 233 V N 1.830 121.834 119.914 0.149 0.000 2.867 233 V HA -0.168 3.974 4.120 0.036 0.000 0.260 233 V C 1.220 177.418 176.094 0.174 0.000 1.099 233 V CA 1.792 64.243 62.300 0.251 0.000 1.122 233 V CB -0.734 31.206 31.823 0.195 0.000 0.708 233 V HN 0.542 nan 8.190 nan 0.000 0.490 234 D N 0.961 121.434 120.400 0.122 0.000 2.349 234 D HA 0.101 4.763 4.640 0.036 0.000 0.224 234 D C 1.914 178.264 176.300 0.083 0.000 1.029 234 D CA 0.869 54.948 54.000 0.132 0.000 0.879 234 D CB -0.291 40.620 40.800 0.184 0.000 0.906 234 D HN 0.429 nan 8.370 nan 0.000 0.528 235 G N 0.231 109.037 108.800 0.010 0.000 2.421 235 G HA2 0.004 3.986 3.960 0.036 0.000 0.217 235 G HA3 0.004 3.986 3.960 0.036 0.000 0.217 235 G C 0.811 175.721 174.900 0.017 0.000 1.143 235 G CA 0.042 45.103 45.100 -0.065 0.000 0.784 235 G HN 0.284 nan 8.290 nan 0.000 0.541 236 L N 0.494 121.781 121.223 0.106 0.000 2.418 236 L HA 0.265 4.627 4.340 0.036 0.000 0.265 236 L C 0.085 177.098 176.870 0.239 0.000 1.143 236 L CA -0.830 54.134 54.840 0.206 0.000 0.809 236 L CB 1.038 43.266 42.059 0.281 0.000 1.124 236 L HN 0.068 nan 8.230 nan 0.000 0.456 237 D N 2.419 123.017 120.400 0.330 0.000 2.443 237 D HA 0.011 4.673 4.640 0.036 0.000 0.239 237 D C -1.489 174.910 176.300 0.165 0.000 1.136 237 D CA -0.887 53.251 54.000 0.229 0.000 0.879 237 D CB 0.952 41.888 40.800 0.227 0.000 1.195 237 D HN 0.263 nan 8.370 nan 0.000 0.443 238 P HA -0.113 nan 4.420 nan 0.000 0.236 238 P C 0.449 177.717 177.300 -0.052 0.000 1.172 238 P CA 0.599 63.722 63.100 0.038 0.000 0.759 238 P CB -0.040 31.679 31.700 0.032 0.000 0.843 239 S N -2.523 113.047 115.700 -0.216 0.000 2.562 239 S HA 0.071 4.563 4.470 0.036 0.000 0.221 239 S C 1.276 175.549 174.600 -0.545 0.000 0.975 239 S CA 0.125 58.073 58.200 -0.419 0.000 0.918 239 S CB -0.845 62.000 63.200 -0.592 0.000 0.772 239 S HN 0.002 nan 8.310 nan 0.000 0.531 240 F N 2.338 122.345 119.950 0.095 0.000 2.557 240 F HA 0.267 4.816 4.527 0.036 0.000 0.278 240 F C 1.287 177.165 175.800 0.130 0.000 1.051 240 F CA 0.394 58.477 58.000 0.139 0.000 1.357 240 F CB -0.246 38.887 39.000 0.221 0.000 1.104 240 F HN 0.243 nan 8.300 nan 0.000 0.654 241 T N -1.232 113.485 114.554 0.272 0.000 3.466 241 T HA 0.282 4.654 4.350 0.036 0.000 0.297 241 T C -2.043 172.732 174.700 0.126 0.000 1.640 241 T CA -1.704 60.511 62.100 0.192 0.000 1.631 241 T CB 0.839 69.830 68.868 0.206 0.000 0.928 241 T HN -0.116 nan 8.240 nan 0.000 0.688 242 P HA 0.018 nan 4.420 nan 0.000 0.218 242 P C 0.826 178.162 177.300 0.062 0.000 1.149 242 P CA 0.565 63.699 63.100 0.058 0.000 0.817 242 P CB -0.068 31.651 31.700 0.032 0.000 0.785 243 A N 0.087 122.947 122.820 0.066 0.000 3.026 243 A HA 0.357 4.699 4.320 0.036 0.000 0.272 243 A C 0.267 177.892 177.584 0.070 0.000 1.782 243 A CA 0.347 52.420 52.037 0.060 0.000 1.451 243 A CB -1.259 17.774 19.000 0.055 0.000 1.081 243 A HN 0.184 nan 8.150 nan 0.000 0.611 244 T N -0.720 113.879 114.554 0.074 0.000 2.894 244 T HA 0.496 4.868 4.350 0.036 0.000 0.309 244 T C 1.274 176.026 174.700 0.086 0.000 1.208 244 T CA 0.254 62.406 62.100 0.086 0.000 1.016 244 T CB 1.343 70.275 68.868 0.106 0.000 1.192 244 T HN 0.524 nan 8.240 nan 0.000 0.491 245 G N 1.134 109.990 108.800 0.094 0.000 2.443 245 G HA2 0.065 4.046 3.960 0.036 0.000 0.219 245 G HA3 0.065 4.046 3.960 0.036 0.000 0.219 245 G C 0.735 175.695 174.900 0.101 0.000 1.131 245 G CA 1.212 46.367 45.100 0.092 0.000 0.775 245 G HN 0.984 nan 8.290 nan 0.000 0.547 246 T N -0.510 114.116 114.554 0.121 0.000 3.504 246 T HA 0.511 4.883 4.350 0.036 0.000 0.286 246 T C -2.901 171.916 174.700 0.195 0.000 1.530 246 T CA -1.687 60.491 62.100 0.131 0.000 1.652 246 T CB 2.215 71.108 68.868 0.041 0.000 0.895 246 T HN 0.027 nan 8.240 nan 0.000 0.674 247 P HA 0.459 nan 4.420 nan 0.000 0.275 247 P C -0.714 176.648 177.300 0.104 0.000 1.227 247 P CA -0.390 62.782 63.100 0.121 0.000 0.781 247 P CB 1.609 33.360 31.700 0.085 0.000 0.906 248 V N 3.378 123.335 119.914 0.072 0.000 2.577 248 V HA 0.183 4.325 4.120 0.036 0.000 0.303 248 V C 0.767 176.873 176.094 0.021 0.000 1.042 248 V CA -0.994 61.325 62.300 0.032 0.000 0.872 248 V CB 1.796 33.601 31.823 -0.029 0.000 0.998 248 V HN 0.536 nan 8.190 nan 0.000 0.423 249 V N 1.839 121.764 119.914 0.017 0.000 3.237 249 V HA 0.739 4.881 4.120 0.036 0.000 0.305 249 V C 1.166 177.270 176.094 0.017 0.000 1.096 249 V CA 0.601 62.910 62.300 0.015 0.000 1.130 249 V CB 0.551 32.379 31.823 0.008 0.000 1.048 249 V HN 2.065 nan 8.190 nan 0.000 0.484 250 G N 1.470 110.286 108.800 0.027 0.000 2.256 250 G HA2 0.024 4.005 3.960 0.036 0.000 0.272 250 G HA3 0.024 4.005 3.960 0.036 0.000 0.272 250 G C 0.380 175.311 174.900 0.052 0.000 1.076 250 G CA 0.231 45.353 45.100 0.037 0.000 0.882 250 G HN 1.828 nan 8.290 nan 0.000 0.497 251 G N -1.295 107.552 108.800 0.079 0.000 2.532 251 G HA2 0.697 4.678 3.960 0.036 0.000 0.291 251 G HA3 0.697 4.678 3.960 0.036 0.000 0.291 251 G C 0.485 175.468 174.900 0.138 0.000 1.349 251 G CA -1.162 43.996 45.100 0.097 0.000 1.038 251 G HN 0.671 nan 8.290 nan 0.000 0.518 252 L N 0.661 121.961 121.223 0.128 0.000 2.456 252 L HA 0.238 4.600 4.340 0.036 0.000 0.272 252 L C 1.535 178.507 176.870 0.171 0.000 1.189 252 L CA -0.445 54.468 54.840 0.121 0.000 0.846 252 L CB 0.709 42.820 42.059 0.085 0.000 1.111 252 L HN 0.714 nan 8.230 nan 0.000 0.475 253 T N -1.347 113.272 114.554 0.109 0.000 2.816 253 T HA 0.049 4.421 4.350 0.036 0.000 0.282 253 T C 0.914 175.405 174.700 -0.349 0.000 0.993 253 T CA -0.233 61.871 62.100 0.007 0.000 0.994 253 T CB 0.593 69.498 68.868 0.062 0.000 1.025 253 T HN 0.490 nan 8.240 nan 0.000 0.529 254 Y N 1.340 120.953 120.300 -1.144 0.000 2.097 254 Y HA -0.121 4.451 4.550 0.037 0.000 0.282 254 Y C 2.905 178.605 175.900 -0.332 0.000 1.152 254 Y CA 1.748 59.334 58.100 -0.856 0.000 1.136 254 Y CB -0.249 37.643 38.460 -0.946 0.000 0.975 254 Y HN 0.626 nan 8.280 nan 0.000 0.498 255 R N 0.133 120.594 120.500 -0.064 0.000 2.096 255 R HA -0.210 4.152 4.340 0.036 0.000 0.240 255 R C 2.187 178.486 176.300 -0.002 0.000 1.139 255 R CA 2.099 58.200 56.100 0.001 0.000 0.952 255 R CB -0.386 29.933 30.300 0.032 0.000 0.854 255 R HN 0.505 nan 8.270 nan 0.000 0.436 256 E N -0.564 119.630 120.200 -0.010 0.000 2.110 256 E HA -0.131 4.240 4.350 0.036 0.000 0.193 256 E C 2.120 178.759 176.600 0.065 0.000 0.988 256 E CA 1.034 57.464 56.400 0.049 0.000 0.804 256 E CB -0.187 29.534 29.700 0.036 0.000 0.745 256 E HN 0.520 nan 8.360 nan 0.000 0.458 257 G N 1.416 110.205 108.800 -0.019 0.000 2.446 257 G HA2 -0.244 3.738 3.960 0.036 0.000 0.217 257 G HA3 -0.244 3.738 3.960 0.036 0.000 0.217 257 G C 1.567 176.423 174.900 -0.073 0.000 1.168 257 G CA 0.474 45.580 45.100 0.010 0.000 0.771 257 G HN 0.098 nan 8.290 nan 0.000 0.551 258 L N -1.146 119.974 121.223 -0.172 0.000 2.141 258 L HA -0.006 4.356 4.340 0.036 0.000 0.209 258 L C 2.565 179.400 176.870 -0.059 0.000 1.094 258 L CA 0.825 55.567 54.840 -0.163 0.000 0.763 258 L CB -0.360 41.595 42.059 -0.173 0.000 0.908 258 L HN 0.287 nan 8.230 nan 0.000 0.437 259 Y N 0.848 121.102 120.300 -0.076 0.000 2.163 259 Y HA -0.217 4.354 4.550 0.036 0.000 0.288 259 Y C 2.392 178.273 175.900 -0.032 0.000 1.136 259 Y CA 1.331 59.404 58.100 -0.044 0.000 1.147 259 Y CB -0.104 38.335 38.460 -0.035 0.000 0.987 259 Y HN -0.017 nan 8.280 nan 0.000 0.509 260 I N -0.264 120.318 120.570 0.020 0.000 2.118 260 I HA -0.412 3.779 4.170 0.036 0.000 0.241 260 I C 2.495 178.556 176.117 -0.093 0.000 1.070 260 I CA 2.291 63.585 61.300 -0.009 0.000 1.327 260 I CB -0.867 37.201 38.000 0.114 0.000 1.034 260 I HN 0.375 nan 8.210 nan 0.000 0.405 261 T N -1.909 112.592 114.554 -0.088 0.000 2.821 261 T HA -0.151 4.221 4.350 0.036 0.000 0.267 261 T C 1.641 176.256 174.700 -0.141 0.000 1.046 261 T CA 1.187 63.208 62.100 -0.132 0.000 1.139 261 T CB -0.504 68.243 68.868 -0.202 0.000 0.871 261 T HN 0.397 nan 8.240 nan 0.000 0.454 262 E N 0.911 121.009 120.200 -0.170 0.000 2.085 262 E HA -0.150 4.222 4.350 0.036 0.000 0.194 262 E C 2.538 179.051 176.600 -0.144 0.000 0.994 262 E CA 1.222 57.544 56.400 -0.131 0.000 0.801 262 E CB -0.070 29.530 29.700 -0.166 0.000 0.743 262 E HN 0.501 nan 8.360 nan 0.000 0.453 263 E N 0.506 120.524 120.200 -0.304 0.000 2.106 263 E HA -0.153 4.219 4.350 0.036 0.000 0.192 263 E C 2.152 178.655 176.600 -0.161 0.000 0.984 263 E CA 0.592 56.823 56.400 -0.281 0.000 0.806 263 E CB -0.071 29.389 29.700 -0.400 0.000 0.750 263 E HN 0.267 nan 8.360 nan 0.000 0.458 264 I N 0.649 121.145 120.570 -0.125 0.000 2.142 264 I HA -0.278 3.914 4.170 0.036 0.000 0.240 264 I C 2.444 178.508 176.117 -0.088 0.000 1.078 264 I CA 1.094 62.341 61.300 -0.088 0.000 1.343 264 I CB -1.370 36.586 38.000 -0.073 0.000 1.046 264 I HN 0.121 nan 8.210 nan 0.000 0.405 265 Y N 2.723 122.917 120.300 -0.176 0.000 2.081 265 Y HA -0.296 4.276 4.550 0.036 0.000 0.280 265 Y C 2.465 178.300 175.900 -0.108 0.000 1.163 265 Y CA 1.924 59.927 58.100 -0.161 0.000 1.135 265 Y CB -0.619 37.739 38.460 -0.169 0.000 0.970 265 Y HN 0.102 nan 8.280 nan 0.000 0.498 266 K N -0.423 119.742 120.400 -0.393 0.000 2.442 266 K HA -0.160 4.182 4.320 0.036 0.000 0.200 266 K C 1.903 178.311 176.600 -0.321 0.000 1.045 266 K CA 1.564 57.600 56.287 -0.419 0.000 0.937 266 K CB -0.427 31.959 32.500 -0.189 0.000 0.757 266 K HN 0.642 nan 8.250 nan 0.000 0.474 267 T N -3.010 111.393 114.554 -0.251 0.000 3.023 267 T HA 0.051 4.423 4.350 0.036 0.000 0.266 267 T C 1.629 176.223 174.700 -0.177 0.000 1.093 267 T CA 0.665 62.664 62.100 -0.167 0.000 1.129 267 T CB -0.085 68.719 68.868 -0.108 0.000 0.899 267 T HN 0.333 nan 8.240 nan 0.000 0.491 268 G N 1.237 109.884 108.800 -0.255 0.000 2.175 268 G HA2 -0.248 3.734 3.960 0.036 0.000 0.265 268 G HA3 -0.248 3.734 3.960 0.036 0.000 0.265 268 G C 0.614 175.453 174.900 -0.101 0.000 0.979 268 G CA 0.634 45.616 45.100 -0.197 0.000 0.663 268 G HN 0.592 nan 8.290 nan 0.000 0.533 269 L N -0.702 120.468 121.223 -0.088 0.000 2.693 269 L HA 0.407 4.769 4.340 0.036 0.000 0.235 269 L C 1.315 178.167 176.870 -0.030 0.000 1.127 269 L CA -0.558 54.251 54.840 -0.052 0.000 0.914 269 L CB 0.216 42.248 42.059 -0.045 0.000 1.193 269 L HN 0.279 nan 8.230 nan 0.000 0.502 270 L N 0.644 121.847 121.223 -0.032 0.000 2.540 270 L HA -0.041 4.321 4.340 0.036 0.000 0.276 270 L C 1.069 177.950 176.870 0.017 0.000 1.212 270 L CA 1.058 55.887 54.840 -0.018 0.000 0.893 270 L CB 0.857 42.878 42.059 -0.064 0.000 1.138 270 L HN 0.180 nan 8.230 nan 0.000 0.491 271 S N 1.635 117.359 115.700 0.040 0.000 2.648 271 S HA 0.484 4.976 4.470 0.036 0.000 0.270 271 S C 0.376 174.905 174.600 -0.120 0.000 1.080 271 S CA 0.143 58.349 58.200 0.011 0.000 1.159 271 S CB 0.297 63.513 63.200 0.027 0.000 1.091 271 S HN 0.897 nan 8.310 nan 0.000 0.605 272 G N 1.380 110.137 108.800 -0.071 0.000 2.740 272 G HA2 0.656 4.638 3.960 0.036 0.000 0.296 272 G HA3 0.656 4.638 3.960 0.036 0.000 0.296 272 G C -1.983 172.678 174.900 -0.398 0.000 1.439 272 G CA -0.550 44.387 45.100 -0.272 0.000 1.066 272 G HN 0.339 nan 8.290 nan 0.000 0.527 273 L N 1.202 122.265 121.223 -0.267 0.000 2.409 273 L HA 0.825 5.187 4.340 0.036 0.000 0.262 273 L C -1.648 175.167 176.870 -0.091 0.000 0.992 273 L CA -0.798 53.925 54.840 -0.194 0.000 0.817 273 L CB 2.556 44.566 42.059 -0.082 0.000 1.350 273 L HN 0.405 nan 8.230 nan 0.000 0.411 274 D N 5.102 125.479 120.400 -0.038 0.000 2.629 274 D HA 0.467 5.129 4.640 0.036 0.000 0.250 274 D C -0.863 175.447 176.300 0.016 0.000 1.126 274 D CA 0.003 54.022 54.000 0.031 0.000 0.852 274 D CB 2.559 43.414 40.800 0.092 0.000 1.335 274 D HN 0.268 nan 8.370 nan 0.000 0.518 275 I N 3.377 123.955 120.570 0.013 0.000 2.405 275 I HA 0.285 4.477 4.170 0.036 0.000 0.280 275 I C -0.212 175.904 176.117 -0.001 0.000 1.027 275 I CA -0.387 60.917 61.300 0.007 0.000 1.161 275 I CB 0.611 38.602 38.000 -0.014 0.000 1.300 275 I HN 0.190 nan 8.210 nan 0.000 0.463 276 M N 4.553 124.121 119.600 -0.054 0.000 2.777 276 M HA 0.466 4.967 4.480 0.036 0.000 0.307 276 M C 0.784 177.060 176.300 -0.040 0.000 1.228 276 M CA -0.463 54.781 55.300 -0.093 0.000 0.871 276 M CB 1.160 33.566 32.600 -0.324 0.000 1.721 276 M HN 0.314 nan 8.290 nan 0.000 0.487 277 E N -1.155 119.050 120.200 0.008 0.000 3.496 277 E HA -0.122 4.250 4.350 0.036 0.000 0.300 277 E C -0.709 175.932 176.600 0.069 0.000 0.877 277 E CA 0.374 56.811 56.400 0.061 0.000 1.050 277 E CB -2.221 27.521 29.700 0.071 0.000 1.532 277 E HN 0.531 nan 8.360 nan 0.000 0.447 278 V N 2.177 122.128 119.914 0.061 0.000 2.446 278 V HA 0.125 4.267 4.120 0.036 0.000 0.276 278 V C 0.767 176.895 176.094 0.057 0.000 1.030 278 V CA 0.040 62.378 62.300 0.063 0.000 1.033 278 V CB 0.899 32.756 31.823 0.057 0.000 0.993 278 V HN 0.134 nan 8.190 nan 0.000 0.477 279 N N 7.277 126.011 118.700 0.056 0.000 2.626 279 N HA 0.370 5.131 4.740 0.036 0.000 0.249 279 N C -2.064 173.470 175.510 0.041 0.000 1.021 279 N CA -2.013 51.064 53.050 0.044 0.000 0.886 279 N CB 2.527 41.038 38.487 0.041 0.000 1.149 279 N HN 0.158 nan 8.380 nan 0.000 0.517 280 P HA -0.051 nan 4.420 nan 0.000 0.216 280 P C 1.012 178.328 177.300 0.028 0.000 1.150 280 P CA 1.096 64.216 63.100 0.033 0.000 0.837 280 P CB 0.382 32.100 31.700 0.031 0.000 0.786 281 S N -0.877 114.837 115.700 0.024 0.000 2.493 281 S HA -0.068 4.423 4.470 0.036 0.000 0.243 281 S C 1.394 176.006 174.600 0.019 0.000 0.991 281 S CA 0.892 59.103 58.200 0.018 0.000 0.957 281 S CB -0.858 62.349 63.200 0.013 0.000 0.756 281 S HN 0.188 nan 8.310 nan 0.000 0.521 282 L N 0.550 121.788 121.223 0.025 0.000 2.640 282 L HA 0.274 4.636 4.340 0.036 0.000 0.230 282 L C 1.196 178.083 176.870 0.028 0.000 1.123 282 L CA -0.417 54.439 54.840 0.027 0.000 0.900 282 L CB -0.256 41.824 42.059 0.034 0.000 1.146 282 L HN 0.175 nan 8.230 nan 0.000 0.484 283 G N 0.279 109.095 108.800 0.027 0.000 2.354 283 G HA2 0.115 4.097 3.960 0.036 0.000 0.266 283 G HA3 0.115 4.097 3.960 0.036 0.000 0.266 283 G C 0.664 175.576 174.900 0.020 0.000 1.242 283 G CA -0.327 44.789 45.100 0.026 0.000 0.923 283 G HN 0.184 nan 8.290 nan 0.000 0.476 284 K N 0.516 120.926 120.400 0.017 0.000 2.152 284 K HA -0.050 4.292 4.320 0.036 0.000 0.206 284 K C 1.405 178.012 176.600 0.010 0.000 1.048 284 K CA 1.525 57.820 56.287 0.012 0.000 0.933 284 K CB -0.096 32.409 32.500 0.009 0.000 0.721 284 K HN 0.682 nan 8.250 nan 0.000 0.447 285 T N -4.036 110.525 114.554 0.011 0.000 2.812 285 T HA 0.256 4.628 4.350 0.036 0.000 0.294 285 T C -2.574 172.134 174.700 0.013 0.000 1.159 285 T CA -1.812 60.294 62.100 0.010 0.000 1.008 285 T CB 1.934 70.806 68.868 0.007 0.000 1.289 285 T HN -0.339 nan 8.240 nan 0.000 0.514 286 P HA -0.002 nan 4.420 nan 0.000 0.221 286 P C 1.408 178.718 177.300 0.017 0.000 1.150 286 P CA 0.518 63.626 63.100 0.014 0.000 0.800 286 P CB 0.194 31.901 31.700 0.012 0.000 0.787 287 E N 0.610 120.818 120.200 0.014 0.000 2.107 287 E HA -0.183 4.189 4.350 0.036 0.000 0.191 287 E C 1.675 178.287 176.600 0.021 0.000 0.982 287 E CA 1.163 57.572 56.400 0.015 0.000 0.809 287 E CB -0.205 29.500 29.700 0.008 0.000 0.756 287 E HN 0.305 nan 8.360 nan 0.000 0.459 288 E N 0.029 120.241 120.200 0.019 0.000 2.110 288 E HA -0.122 4.250 4.350 0.036 0.000 0.193 288 E C 2.200 178.823 176.600 0.038 0.000 0.988 288 E CA 1.114 57.529 56.400 0.026 0.000 0.804 288 E CB 0.180 29.892 29.700 0.020 0.000 0.745 288 E HN 0.115 nan 8.360 nan 0.000 0.458 289 V N 1.366 121.300 119.914 0.034 0.000 2.307 289 V HA -0.256 3.886 4.120 0.036 0.000 0.245 289 V C 2.761 178.881 176.094 0.043 0.000 1.045 289 V CA 2.222 64.545 62.300 0.038 0.000 1.024 289 V CB -0.960 30.881 31.823 0.031 0.000 0.651 289 V HN 0.493 nan 8.190 nan 0.000 0.449 290 T N -1.058 113.518 114.554 0.037 0.000 2.833 290 T HA -0.274 4.098 4.350 0.036 0.000 0.269 290 T C 1.974 176.707 174.700 0.055 0.000 1.054 290 T CA 1.597 63.721 62.100 0.040 0.000 1.135 290 T CB -0.403 68.483 68.868 0.029 0.000 0.869 290 T HN 0.401 nan 8.240 nan 0.000 0.466 291 R N 0.859 121.394 120.500 0.059 0.000 2.075 291 R HA -0.089 4.273 4.340 0.036 0.000 0.232 291 R C 2.388 178.764 176.300 0.126 0.000 1.126 291 R CA 1.827 57.979 56.100 0.086 0.000 0.963 291 R CB -0.745 29.598 30.300 0.072 0.000 0.858 291 R HN 0.451 nan 8.270 nan 0.000 0.435 292 T N 0.432 115.050 114.554 0.107 0.000 2.737 292 T HA -0.076 4.296 4.350 0.036 0.000 0.265 292 T C 1.863 176.623 174.700 0.101 0.000 1.038 292 T CA 1.389 63.559 62.100 0.117 0.000 1.144 292 T CB -0.149 68.775 68.868 0.093 0.000 0.866 292 T HN 0.023 nan 8.240 nan 0.000 0.434 293 V N 2.712 122.671 119.914 0.076 0.000 2.295 293 V HA -0.181 3.960 4.120 0.036 0.000 0.246 293 V C 2.446 178.577 176.094 0.062 0.000 1.049 293 V CA 1.510 63.845 62.300 0.059 0.000 1.024 293 V CB -0.627 31.223 31.823 0.046 0.000 0.648 293 V HN 0.451 nan 8.190 nan 0.000 0.447 294 N N 0.024 118.771 118.700 0.079 0.000 2.166 294 N HA -0.136 4.626 4.740 0.036 0.000 0.186 294 N C 1.904 177.493 175.510 0.133 0.000 1.019 294 N CA 1.927 55.032 53.050 0.092 0.000 0.856 294 N CB -0.551 37.991 38.487 0.092 0.000 0.993 294 N HN 0.457 nan 8.380 nan 0.000 0.426 295 T N 0.984 115.650 114.554 0.187 0.000 2.777 295 T HA -0.010 4.362 4.350 0.036 0.000 0.266 295 T C 1.984 176.682 174.700 -0.004 0.000 1.040 295 T CA 1.231 63.458 62.100 0.211 0.000 1.141 295 T CB -0.257 68.796 68.868 0.307 0.000 0.868 295 T HN 0.327 nan 8.240 nan 0.000 0.444 296 A N 0.921 123.745 122.820 0.006 0.000 1.933 296 A HA -0.038 4.304 4.320 0.036 0.000 0.218 296 A C 2.560 180.088 177.584 -0.093 0.000 1.175 296 A CA 1.236 53.233 52.037 -0.067 0.000 0.628 296 A CB -0.955 18.038 19.000 -0.012 0.000 0.814 296 A HN 0.355 nan 8.150 nan 0.000 0.444 297 V N -0.193 119.700 119.914 -0.035 0.000 2.358 297 V HA -0.233 3.909 4.120 0.036 0.000 0.246 297 V C 3.063 179.121 176.094 -0.059 0.000 1.047 297 V CA 1.877 64.159 62.300 -0.030 0.000 1.035 297 V CB -1.210 30.615 31.823 0.003 0.000 0.658 297 V HN 0.618 nan 8.190 nan 0.000 0.452 298 A N 0.189 122.974 122.820 -0.057 0.000 1.883 298 A HA -0.186 4.156 4.320 0.036 0.000 0.217 298 A C 2.150 179.613 177.584 -0.202 0.000 1.186 298 A CA 1.864 53.846 52.037 -0.091 0.000 0.624 298 A CB -0.533 18.439 19.000 -0.046 0.000 0.822 298 A HN 0.389 nan 8.150 nan 0.000 0.444 299 I N 0.273 120.662 120.570 -0.301 0.000 2.226 299 I HA -0.183 4.009 4.170 0.036 0.000 0.245 299 I C 2.511 178.418 176.117 -0.350 0.000 1.100 299 I CA 2.033 63.079 61.300 -0.422 0.000 1.374 299 I CB -1.907 35.687 38.000 -0.677 0.000 1.057 299 I HN 0.273 nan 8.210 nan 0.000 0.413 300 T N 1.591 115.998 114.554 -0.245 0.000 2.708 300 T HA -0.103 4.269 4.350 0.036 0.000 0.266 300 T C 2.126 176.804 174.700 -0.037 0.000 1.037 300 T CA 1.080 63.104 62.100 -0.126 0.000 1.146 300 T CB -0.347 68.506 68.868 -0.024 0.000 0.865 300 T HN 0.244 nan 8.240 nan 0.000 0.435 301 L N 0.844 122.044 121.223 -0.037 0.000 2.131 301 L HA -0.070 4.292 4.340 0.036 0.000 0.210 301 L C 3.030 179.833 176.870 -0.112 0.000 1.092 301 L CA 1.085 55.917 54.840 -0.013 0.000 0.759 301 L CB -0.726 41.311 42.059 -0.036 0.000 0.903 301 L HN 0.246 nan 8.230 nan 0.000 0.435 302 A N -0.855 121.857 122.820 -0.179 0.000 1.969 302 A HA -0.202 4.140 4.320 0.036 0.000 0.218 302 A C 2.359 179.768 177.584 -0.291 0.000 1.169 302 A CA 1.608 53.513 52.037 -0.220 0.000 0.635 302 A CB -1.029 17.846 19.000 -0.208 0.000 0.810 302 A HN 0.535 nan 8.150 nan 0.000 0.445 303 C N -1.921 117.153 119.300 -0.376 0.000 2.432 303 C HA 0.007 4.489 4.460 0.036 0.000 0.280 303 C C 1.288 175.831 174.990 -0.746 0.000 1.353 303 C CA 0.414 59.087 59.018 -0.575 0.000 1.766 303 C CB -1.521 25.714 27.740 -0.842 0.000 1.924 303 C HN 0.583 nan 8.230 nan 0.000 0.509 304 F N 0.037 119.836 119.950 -0.251 0.000 2.772 304 F HA 0.440 4.988 4.527 0.036 0.000 0.302 304 F C 1.527 176.877 175.800 -0.750 0.000 1.136 304 F CA 0.544 58.343 58.000 -0.334 0.000 1.322 304 F CB -0.259 38.638 39.000 -0.172 0.000 0.967 304 F HN 0.258 nan 8.300 nan 0.000 0.513 305 G N -0.380 107.677 108.800 -1.239 0.000 2.391 305 G HA2 -0.199 3.783 3.960 0.036 0.000 0.204 305 G HA3 -0.199 3.783 3.960 0.036 0.000 0.204 305 G C -0.090 174.517 174.900 -0.488 0.000 1.012 305 G CA -0.632 43.723 45.100 -1.242 0.000 0.651 305 G HN 0.091 nan 8.290 nan 0.000 0.494 306 L N 2.331 123.377 121.223 -0.295 0.000 2.615 306 L HA 0.541 4.902 4.340 0.036 0.000 0.271 306 L C 0.681 177.476 176.870 -0.125 0.000 1.183 306 L CA 1.278 56.026 54.840 -0.153 0.000 0.933 306 L CB 0.037 42.032 42.059 -0.106 0.000 1.199 306 L HN 0.784 nan 8.230 nan 0.000 0.487 307 A N 5.950 128.728 122.820 -0.070 0.000 2.330 307 A HA 0.490 4.832 4.320 0.036 0.000 0.327 307 A C 1.075 178.653 177.584 -0.010 0.000 1.155 307 A CA -0.661 51.358 52.037 -0.030 0.000 0.803 307 A CB 0.889 19.891 19.000 0.003 0.000 1.208 307 A HN 0.840 nan 8.150 nan 0.000 0.477 308 R N 0.652 121.153 120.500 0.003 0.000 2.152 308 R HA -0.151 4.211 4.340 0.036 0.000 0.232 308 R C 1.571 177.883 176.300 0.020 0.000 1.117 308 R CA 1.852 57.963 56.100 0.018 0.000 0.981 308 R CB 0.059 30.380 30.300 0.035 0.000 0.870 308 R HN 0.963 nan 8.270 nan 0.000 0.451 309 E N -0.292 119.922 120.200 0.023 0.000 2.427 309 E HA 0.065 4.437 4.350 0.036 0.000 0.196 309 E C 0.514 177.124 176.600 0.016 0.000 1.028 309 E CA 0.503 56.917 56.400 0.023 0.000 0.864 309 E CB 0.332 30.050 29.700 0.030 0.000 0.813 309 E HN 0.212 nan 8.360 nan 0.000 0.514 310 G N -0.102 108.706 108.800 0.013 0.000 2.459 310 G HA2 -0.034 3.948 3.960 0.036 0.000 0.685 310 G HA3 -0.034 3.948 3.960 0.036 0.000 0.685 310 G C -1.601 173.310 174.900 0.020 0.000 1.303 310 G CA -0.564 44.541 45.100 0.008 0.000 0.907 310 G HN 0.191 nan 8.290 nan 0.000 0.632 311 N N -0.407 118.303 118.700 0.016 0.000 2.242 311 N HA 0.783 5.545 4.740 0.036 0.000 0.292 311 N C -0.713 174.830 175.510 0.054 0.000 1.125 311 N CA -0.690 52.369 53.050 0.015 0.000 0.783 311 N CB 1.976 40.456 38.487 -0.012 0.000 1.558 311 N HN 1.087 nan 8.380 nan 0.000 0.472 312 H N -1.469 117.581 119.070 -0.033 0.000 3.046 312 H HA 0.521 5.099 4.556 0.037 0.000 0.363 312 H C -1.291 174.114 175.328 0.129 0.000 1.203 312 H CA -1.025 55.006 56.048 -0.029 0.000 1.169 312 H CB 0.956 30.569 29.762 -0.249 0.000 1.851 312 H HN 0.024 nan 8.280 nan 0.000 0.546 313 K N 2.119 122.725 120.400 0.344 0.000 2.180 313 K HA 0.184 4.526 4.320 0.036 0.000 0.251 313 K C -2.222 174.523 176.600 0.242 0.000 1.014 313 K CA -2.148 54.261 56.287 0.204 0.000 0.913 313 K CB 0.333 32.947 32.500 0.190 0.000 1.008 313 K HN 0.631 nan 8.250 nan 0.000 0.490 314 P HA 0.144 nan 4.420 nan 0.000 0.230 314 P C -0.485 176.879 177.300 0.107 0.000 1.791 314 P CA 0.121 63.286 63.100 0.108 0.000 1.020 314 P CB -0.521 31.205 31.700 0.043 0.000 1.977 315 I N -2.426 118.238 120.570 0.157 0.000 3.279 315 I HA 0.593 4.785 4.170 0.036 0.000 0.315 315 I C -1.266 174.881 176.117 0.051 0.000 1.225 315 I CA -1.427 59.884 61.300 0.017 0.000 0.947 315 I CB 2.254 40.158 38.000 -0.160 0.000 1.293 315 I HN -0.281 nan 8.210 nan 0.000 0.468 316 D N 1.028 121.406 120.400 -0.035 0.000 2.428 316 D HA 0.304 4.966 4.640 0.036 0.000 0.221 316 D C 0.098 176.369 176.300 -0.047 0.000 1.123 316 D CA -0.091 53.918 54.000 0.015 0.000 0.869 316 D CB 0.469 41.273 40.800 0.008 0.000 1.032 316 D HN 0.540 nan 8.370 nan 0.000 0.506 317 Y N 2.189 122.481 120.300 -0.012 0.000 2.373 317 Y HA -0.018 4.554 4.550 0.036 0.000 0.293 317 Y C 2.093 177.982 175.900 -0.018 0.000 1.129 317 Y CA 0.602 58.692 58.100 -0.016 0.000 1.226 317 Y CB 0.179 38.617 38.460 -0.037 0.000 1.000 317 Y HN 0.413 nan 8.280 nan 0.000 0.549 318 L N -0.397 120.893 121.223 0.112 0.000 2.395 318 L HA -0.037 4.324 4.340 0.036 0.000 0.218 318 L C 0.224 177.111 176.870 0.028 0.000 1.130 318 L CA 0.448 55.323 54.840 0.058 0.000 0.826 318 L CB -0.737 41.344 42.059 0.038 0.000 0.941 318 L HN 0.373 nan 8.230 nan 0.000 0.451 319 N N 0.000 118.708 118.700 0.013 0.000 1.763 319 N HA 0.000 4.762 4.740 0.036 0.000 0.220 319 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 319 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667