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 1t4t_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.689 176.600 0.149 0.000 0.988 6 K CA 0.000 56.415 56.287 0.213 0.000 0.838 6 K CB 0.000 32.642 32.500 0.236 0.000 1.064 7 P HA 0.484 nan 4.420 nan 0.000 0.288 7 P C -0.761 176.459 177.300 -0.133 0.000 1.267 7 P CA -0.685 62.397 63.100 -0.029 0.000 0.815 7 P CB 0.689 32.382 31.700 -0.012 0.000 0.989 8 I N 1.891 122.355 120.570 -0.177 0.000 2.474 8 I HA 0.405 4.575 4.170 0.001 0.000 0.294 8 I C 0.189 176.203 176.117 -0.173 0.000 1.005 8 I CA -0.789 60.344 61.300 -0.278 0.000 1.113 8 I CB 1.575 39.271 38.000 -0.507 0.000 1.289 8 I HN 0.427 nan 8.210 nan 0.000 0.436 9 E N 5.405 125.520 120.200 -0.142 0.000 2.185 9 E HA 0.512 4.863 4.350 0.001 0.000 0.261 9 E C -1.390 175.167 176.600 -0.072 0.000 0.879 9 E CA -0.570 55.785 56.400 -0.075 0.000 0.756 9 E CB 1.312 30.990 29.700 -0.036 0.000 1.152 9 E HN 0.350 nan 8.360 nan 0.000 0.416 10 I N 5.487 126.028 120.570 -0.047 0.000 2.371 10 I HA 0.263 4.433 4.170 0.001 0.000 0.290 10 I C -0.329 175.789 176.117 0.002 0.000 1.028 10 I CA 0.055 61.336 61.300 -0.031 0.000 1.345 10 I CB 0.983 38.966 38.000 -0.028 0.000 1.407 10 I HN 0.550 nan 8.210 nan 0.000 0.501 11 I N 5.809 126.365 120.570 -0.023 0.000 2.410 11 I HA 0.412 4.582 4.170 0.001 0.000 0.286 11 I C 0.563 176.681 176.117 0.001 0.000 1.009 11 I CA -0.506 60.762 61.300 -0.052 0.000 1.111 11 I CB 1.606 39.518 38.000 -0.148 0.000 1.262 11 I HN 0.658 nan 8.210 nan 0.000 0.443 12 G N 4.475 113.290 108.800 0.025 0.000 2.370 12 G HA2 0.535 4.495 3.960 0.001 0.000 0.272 12 G HA3 0.535 4.495 3.960 0.001 0.000 0.272 12 G C -0.127 174.824 174.900 0.084 0.000 1.208 12 G CA -0.305 44.826 45.100 0.051 0.000 0.856 12 G HN 0.747 nan 8.290 nan 0.000 0.500 13 A N 4.857 127.779 122.820 0.169 0.000 3.064 13 A HA 0.600 4.921 4.320 0.001 0.000 0.339 13 A C -2.188 175.648 177.584 0.421 0.000 1.078 13 A CA -1.297 50.954 52.037 0.357 0.000 0.869 13 A CB 1.017 20.203 19.000 0.309 0.000 1.067 13 A HN 0.487 nan 8.150 nan 0.000 0.480 14 P HA 0.208 nan 4.420 nan 0.000 0.256 14 P C -1.006 176.590 177.300 0.493 0.000 1.688 14 P CA 0.333 63.629 63.100 0.326 0.000 1.162 14 P CB -0.394 31.421 31.700 0.192 0.000 1.870 15 F N 2.517 122.599 119.950 0.220 0.000 2.551 15 F HA 0.415 4.942 4.527 0.001 0.000 0.316 15 F C 0.836 176.666 175.800 0.050 0.000 1.089 15 F CA -0.463 57.584 58.000 0.079 0.000 0.915 15 F CB 2.312 41.203 39.000 -0.183 0.000 1.186 15 F HN 0.117 nan 8.300 nan 0.000 0.456 16 S N 1.676 117.007 115.700 -0.615 0.000 2.817 16 S HA 0.171 4.642 4.470 0.001 0.000 0.262 16 S C 0.788 175.086 174.600 -0.503 0.000 1.051 16 S CA -0.361 57.611 58.200 -0.380 0.000 1.185 16 S CB -0.015 63.068 63.200 -0.195 0.000 1.152 16 S HN 0.563 nan 8.310 nan 0.000 0.653 17 K N 2.106 121.904 120.400 -1.004 0.000 2.555 17 K HA 0.275 4.595 4.320 0.001 0.000 0.193 17 K C 1.667 178.169 176.600 -0.162 0.000 1.032 17 K CA 0.710 56.677 56.287 -0.532 0.000 1.004 17 K CB -0.656 31.552 32.500 -0.486 0.000 0.804 17 K HN 0.548 nan 8.250 nan 0.000 0.496 18 G N 0.191 108.954 108.800 -0.062 0.000 2.712 18 G HA2 -0.089 3.872 3.960 0.001 0.000 0.212 18 G HA3 -0.089 3.872 3.960 0.001 0.000 0.212 18 G C 0.094 174.965 174.900 -0.048 0.000 1.142 18 G CA 0.255 45.440 45.100 0.140 0.000 0.789 18 G HN 0.394 nan 8.290 nan 0.000 0.535 19 Q N -2.265 117.420 119.800 -0.191 0.000 2.630 19 Q HA 0.505 4.845 4.340 0.001 0.000 0.295 19 Q C -2.610 173.272 176.000 -0.196 0.000 0.944 19 Q CA -1.571 54.025 55.803 -0.345 0.000 0.766 19 Q CB 1.001 29.279 28.738 -0.766 0.000 1.471 19 Q HN -0.143 nan 8.270 nan 0.000 0.416 20 P HA -0.177 nan 4.420 nan 0.000 0.213 20 P C -0.583 176.673 177.300 -0.073 0.000 1.176 20 P CA 1.388 64.435 63.100 -0.089 0.000 0.919 20 P CB 0.064 31.726 31.700 -0.064 0.000 0.791 21 R N 0.586 121.047 120.500 -0.065 0.000 2.480 21 R HA 0.275 4.615 4.340 0.001 0.000 0.303 21 R C 0.873 177.149 176.300 -0.041 0.000 0.985 21 R CA 0.097 56.174 56.100 -0.037 0.000 1.051 21 R CB -0.311 29.982 30.300 -0.013 0.000 0.935 21 R HN 0.163 nan 8.270 nan 0.000 0.410 22 G N 0.483 109.265 108.800 -0.031 0.000 2.415 22 G HA2 0.444 4.405 3.960 0.001 0.000 0.269 22 G HA3 0.444 4.405 3.960 0.001 0.000 0.269 22 G C 0.748 175.641 174.900 -0.012 0.000 1.209 22 G CA 0.299 45.380 45.100 -0.031 0.000 0.835 22 G HN 0.687 nan 8.290 nan 0.000 0.534 23 G N -0.267 108.529 108.800 -0.007 0.000 2.905 23 G HA2 -0.177 3.783 3.960 0.001 0.000 0.196 23 G HA3 -0.177 3.783 3.960 0.001 0.000 0.196 23 G C 1.493 176.407 174.900 0.023 0.000 1.044 23 G CA 0.775 45.881 45.100 0.010 0.000 0.778 23 G HN 1.580 nan 8.290 nan 0.000 0.474 24 V N 1.285 121.214 119.914 0.026 0.000 2.453 24 V HA -0.121 4.000 4.120 0.001 0.000 0.252 24 V C 2.616 178.748 176.094 0.063 0.000 1.068 24 V CA 2.678 65.008 62.300 0.050 0.000 1.070 24 V CB -0.733 31.129 31.823 0.064 0.000 0.664 24 V HN 0.681 nan 8.190 nan 0.000 0.461 25 E N 2.018 122.247 120.200 0.050 0.000 2.333 25 E HA -0.268 4.083 4.350 0.001 0.000 0.198 25 E C 1.790 178.438 176.600 0.079 0.000 1.007 25 E CA 1.593 58.043 56.400 0.083 0.000 0.845 25 E CB -0.448 29.290 29.700 0.063 0.000 0.766 25 E HN 0.709 nan 8.360 nan 0.000 0.507 26 K N 0.415 120.848 120.400 0.055 0.000 2.459 26 K HA 0.103 4.424 4.320 0.001 0.000 0.193 26 K C 2.022 178.651 176.600 0.049 0.000 1.030 26 K CA 0.438 56.753 56.287 0.047 0.000 1.026 26 K CB 0.003 32.523 32.500 0.034 0.000 0.809 26 K HN 0.259 nan 8.250 nan 0.000 0.504 27 G N 2.964 111.799 108.800 0.059 0.000 2.529 27 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 27 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 27 G C -1.035 173.895 174.900 0.050 0.000 1.177 27 G CA 0.782 45.916 45.100 0.055 0.000 0.773 27 G HN 0.227 nan 8.290 nan 0.000 0.573 28 P HA -0.054 nan 4.420 nan 0.000 0.215 28 P C 2.232 179.554 177.300 0.036 0.000 1.153 28 P CA 2.067 65.198 63.100 0.051 0.000 0.853 28 P CB -0.169 31.570 31.700 0.065 0.000 0.788 29 A N -0.124 122.717 122.820 0.035 0.000 1.902 29 A HA -0.110 4.211 4.320 0.001 0.000 0.217 29 A C 2.320 179.916 177.584 0.021 0.000 1.181 29 A CA 2.105 54.157 52.037 0.025 0.000 0.623 29 A CB -1.619 17.395 19.000 0.024 0.000 0.818 29 A HN 0.187 nan 8.150 nan 0.000 0.443 30 A N -0.164 122.670 122.820 0.024 0.000 1.902 30 A HA -0.042 4.279 4.320 0.001 0.000 0.217 30 A C 2.166 179.761 177.584 0.019 0.000 1.181 30 A CA 1.487 53.536 52.037 0.021 0.000 0.623 30 A CB -0.638 18.376 19.000 0.024 0.000 0.818 30 A HN 0.476 nan 8.150 nan 0.000 0.443 31 L N -1.121 120.115 121.223 0.021 0.000 2.046 31 L HA -0.207 4.133 4.340 0.001 0.000 0.208 31 L C 2.916 179.794 176.870 0.013 0.000 1.077 31 L CA 1.501 56.351 54.840 0.017 0.000 0.747 31 L CB -0.530 41.540 42.059 0.018 0.000 0.896 31 L HN 0.369 nan 8.230 nan 0.000 0.432 32 R N 0.085 120.593 120.500 0.013 0.000 2.066 32 R HA -0.163 4.177 4.340 0.001 0.000 0.232 32 R C 2.326 178.630 176.300 0.007 0.000 1.131 32 R CA 1.085 57.190 56.100 0.009 0.000 0.955 32 R CB -0.260 30.044 30.300 0.008 0.000 0.851 32 R HN 0.064 nan 8.270 nan 0.000 0.432 33 K N 1.269 121.675 120.400 0.009 0.000 2.113 33 K HA -0.113 4.207 4.320 0.001 0.000 0.208 33 K C 1.647 178.252 176.600 0.008 0.000 1.047 33 K CA 1.686 57.977 56.287 0.008 0.000 0.928 33 K CB -0.299 32.206 32.500 0.009 0.000 0.716 33 K HN 0.183 nan 8.250 nan 0.000 0.446 34 A N -0.768 122.058 122.820 0.010 0.000 2.239 34 A HA 0.213 4.533 4.320 0.001 0.000 0.209 34 A C 1.380 178.969 177.584 0.009 0.000 1.171 34 A CA 1.000 53.043 52.037 0.010 0.000 0.768 34 A CB -0.679 18.328 19.000 0.012 0.000 0.790 34 A HN 0.565 nan 8.150 nan 0.000 0.478 35 G N -1.626 107.178 108.800 0.007 0.000 2.131 35 G HA2 -0.236 3.724 3.960 0.001 0.000 0.223 35 G HA3 -0.236 3.724 3.960 0.001 0.000 0.223 35 G C 0.714 175.617 174.900 0.005 0.000 0.990 35 G CA 0.542 45.646 45.100 0.005 0.000 0.671 35 G HN 0.866 nan 8.290 nan 0.000 0.521 36 L N 0.699 121.926 121.223 0.006 0.000 2.021 36 L HA -0.099 4.242 4.340 0.001 0.000 0.215 36 L C 2.823 179.691 176.870 -0.005 0.000 1.074 36 L CA 3.114 57.957 54.840 0.006 0.000 0.760 36 L CB -0.789 41.275 42.059 0.007 0.000 0.889 36 L HN 0.361 nan 8.230 nan 0.000 0.433 37 V N -0.539 119.369 119.914 -0.010 0.000 2.295 37 V HA -0.246 3.875 4.120 0.001 0.000 0.246 37 V C 2.570 178.653 176.094 -0.018 0.000 1.049 37 V CA 1.819 64.106 62.300 -0.021 0.000 1.024 37 V CB -0.743 31.068 31.823 -0.019 0.000 0.648 37 V HN 0.414 nan 8.190 nan 0.000 0.447 38 E N 0.459 120.653 120.200 -0.010 0.000 2.077 38 E HA -0.177 4.173 4.350 0.001 0.000 0.193 38 E C 2.203 178.801 176.600 -0.004 0.000 0.989 38 E CA 1.200 57.596 56.400 -0.007 0.000 0.800 38 E CB -0.345 29.353 29.700 -0.003 0.000 0.746 38 E HN 0.548 nan 8.360 nan 0.000 0.452 39 K N 0.150 120.550 120.400 0.001 0.000 2.097 39 K HA -0.065 4.255 4.320 0.001 0.000 0.206 39 K C 2.173 178.777 176.600 0.007 0.000 1.049 39 K CA 0.848 57.139 56.287 0.006 0.000 0.933 39 K CB -0.208 32.300 32.500 0.013 0.000 0.717 39 K HN 0.098 nan 8.250 nan 0.000 0.442 40 L N 1.231 122.452 121.223 -0.002 0.000 2.046 40 L HA -0.208 4.133 4.340 0.001 0.000 0.208 40 L C 2.180 179.045 176.870 -0.009 0.000 1.077 40 L CA 1.392 56.225 54.840 -0.012 0.000 0.747 40 L CB -0.262 41.754 42.059 -0.072 0.000 0.896 40 L HN 0.136 nan 8.230 nan 0.000 0.432 41 K N -0.052 120.340 120.400 -0.015 0.000 2.281 41 K HA -0.190 4.130 4.320 0.001 0.000 0.203 41 K C 1.651 178.248 176.600 -0.004 0.000 1.046 41 K CA 1.109 57.390 56.287 -0.009 0.000 0.938 41 K CB -0.076 32.417 32.500 -0.012 0.000 0.737 41 K HN 0.425 nan 8.250 nan 0.000 0.458 42 E N 0.646 120.845 120.200 -0.002 0.000 2.482 42 E HA -0.064 4.287 4.350 0.001 0.000 0.196 42 E C 0.802 177.394 176.600 -0.012 0.000 1.047 42 E CA 0.548 56.946 56.400 -0.003 0.000 0.869 42 E CB 0.098 29.799 29.700 0.002 0.000 0.836 42 E HN 0.372 nan 8.360 nan 0.000 0.520 43 T N -1.206 113.341 114.554 -0.011 0.000 2.852 43 T HA 0.074 4.424 4.350 0.001 0.000 0.281 43 T C 1.034 175.684 174.700 -0.085 0.000 0.993 43 T CA -0.671 61.404 62.100 -0.041 0.000 0.933 43 T CB 1.090 69.968 68.868 0.018 0.000 1.187 43 T HN 0.115 nan 8.240 nan 0.000 0.559 44 E N -0.895 119.178 120.200 -0.211 0.000 2.512 44 E HA 0.060 4.410 4.350 0.001 0.000 0.195 44 E C -0.786 175.661 176.600 -0.255 0.000 1.083 44 E CA -0.139 56.111 56.400 -0.250 0.000 0.873 44 E CB -0.351 29.160 29.700 -0.315 0.000 0.897 44 E HN 0.597 nan 8.360 nan 0.000 0.514 45 Y N 0.924 121.226 120.300 0.003 0.000 2.457 45 Y HA 0.305 4.855 4.550 0.001 0.000 0.333 45 Y C 0.530 176.398 175.900 -0.054 0.000 1.119 45 Y CA -1.704 56.382 58.100 -0.023 0.000 1.143 45 Y CB 0.887 39.310 38.460 -0.063 0.000 1.230 45 Y HN -0.090 nan 8.280 nan 0.000 0.469 46 N N 1.248 120.034 118.700 0.142 0.000 2.458 46 N HA 0.263 5.004 4.740 0.001 0.000 0.270 46 N C -1.337 174.170 175.510 -0.004 0.000 1.102 46 N CA -0.012 53.066 53.050 0.046 0.000 0.967 46 N CB 1.376 39.884 38.487 0.035 0.000 1.078 46 N HN 0.269 nan 8.380 nan 0.000 0.471 47 V N 3.580 123.478 119.914 -0.027 0.000 2.384 47 V HA 0.387 4.507 4.120 0.001 0.000 0.287 47 V C 0.484 176.547 176.094 -0.051 0.000 1.020 47 V CA -0.714 61.546 62.300 -0.067 0.000 0.850 47 V CB 1.589 33.367 31.823 -0.074 0.000 0.987 47 V HN 0.494 nan 8.190 nan 0.000 0.436 48 R N 2.703 123.170 120.500 -0.055 0.000 2.562 48 R HA 0.438 4.778 4.340 0.001 0.000 0.298 48 R C -1.515 174.770 176.300 -0.025 0.000 0.961 48 R CA -0.596 55.485 56.100 -0.033 0.000 0.881 48 R CB 1.844 32.131 30.300 -0.021 0.000 1.159 48 R HN 0.762 nan 8.270 nan 0.000 0.450 49 D N 1.761 122.152 120.400 -0.015 0.000 2.349 49 D HA 0.072 4.713 4.640 0.001 0.000 0.232 49 D C 0.461 176.776 176.300 0.026 0.000 1.071 49 D CA -0.170 53.833 54.000 0.005 0.000 0.832 49 D CB 0.941 41.736 40.800 -0.008 0.000 1.086 49 D HN 0.612 nan 8.370 nan 0.000 0.504 50 H N 3.620 122.665 119.070 -0.042 0.000 2.535 50 H HA 0.174 4.730 4.556 0.001 0.000 0.273 50 H C 0.763 176.066 175.328 -0.043 0.000 0.983 50 H CA 1.453 57.477 56.048 -0.041 0.000 1.238 50 H CB 0.292 30.030 29.762 -0.040 0.000 1.412 50 H HN 0.685 nan 8.280 nan 0.000 0.562 51 G N 1.016 109.884 108.800 0.113 0.000 2.710 51 G HA2 -0.199 3.761 3.960 0.001 0.000 0.668 51 G HA3 -0.199 3.761 3.960 0.001 0.000 0.668 51 G C -1.358 173.606 174.900 0.106 0.000 1.320 51 G CA -0.163 44.973 45.100 0.061 0.000 0.860 51 G HN 0.366 nan 8.290 nan 0.000 0.538 52 D N 0.043 120.462 120.400 0.032 0.000 2.225 52 D HA 0.545 5.185 4.640 0.001 0.000 0.249 52 D C 0.955 177.204 176.300 -0.085 0.000 1.052 52 D CA -0.185 53.807 54.000 -0.012 0.000 0.909 52 D CB 1.241 42.027 40.800 -0.023 0.000 1.186 52 D HN 0.499 nan 8.370 nan 0.000 0.431 53 L N 0.873 121.962 121.223 -0.222 0.000 2.395 53 L HA 0.447 4.787 4.340 0.001 0.000 0.269 53 L C 0.565 177.029 176.870 -0.676 0.000 1.133 53 L CA -0.809 53.772 54.840 -0.431 0.000 0.812 53 L CB 0.831 42.537 42.059 -0.589 0.000 1.125 53 L HN 0.314 nan 8.230 nan 0.000 0.452 54 A N 3.180 125.705 122.820 -0.492 0.000 2.252 54 A HA 0.619 4.940 4.320 0.001 0.000 0.309 54 A C -0.883 176.477 177.584 -0.373 0.000 1.285 54 A CA -0.351 51.472 52.037 -0.358 0.000 0.900 54 A CB -0.121 18.785 19.000 -0.155 0.000 1.157 54 A HN 0.432 nan 8.150 nan 0.000 0.536 55 F N 2.730 122.709 119.950 0.049 0.000 2.405 55 F HA 0.375 4.902 4.527 0.001 0.000 0.355 55 F C 0.680 176.512 175.800 0.054 0.000 1.121 55 F CA -0.952 57.078 58.000 0.050 0.000 1.112 55 F CB 1.482 40.563 39.000 0.135 0.000 1.126 55 F HN 0.434 nan 8.300 nan 0.000 0.481 56 V N 0.550 120.584 119.914 0.201 0.000 2.439 56 V HA 0.192 4.312 4.120 0.001 0.000 0.271 56 V C 0.222 176.393 176.094 0.129 0.000 1.040 56 V CA -0.724 61.647 62.300 0.118 0.000 1.002 56 V CB 0.438 32.298 31.823 0.062 0.000 1.000 56 V HN 0.564 nan 8.190 nan 0.000 0.477 57 D N 3.936 124.406 120.400 0.116 0.000 2.371 57 D HA 0.181 4.821 4.640 0.001 0.000 0.256 57 D C -0.057 176.286 176.300 0.071 0.000 1.193 57 D CA 0.120 54.183 54.000 0.105 0.000 0.881 57 D CB 1.777 42.629 40.800 0.085 0.000 1.143 57 D HN 0.547 nan 8.370 nan 0.000 0.473 58 V N 7.320 127.276 119.914 0.069 0.000 2.421 58 V HA 0.102 4.223 4.120 0.001 0.000 0.271 58 V C -1.544 174.578 176.094 0.047 0.000 1.031 58 V CA -1.062 61.267 62.300 0.049 0.000 1.032 58 V CB 0.554 32.403 31.823 0.044 0.000 1.009 58 V HN 0.441 nan 8.190 nan 0.000 0.477 59 P HA 0.160 nan 4.420 nan 0.000 0.275 59 P C 0.132 177.453 177.300 0.035 0.000 1.228 59 P CA -0.195 62.926 63.100 0.034 0.000 0.786 59 P CB 0.423 32.140 31.700 0.028 0.000 0.927 60 N N 0.303 119.024 118.700 0.035 0.000 2.758 60 N HA -0.178 4.563 4.740 0.001 0.000 0.248 60 N C -0.524 175.013 175.510 0.046 0.000 1.076 60 N CA 0.694 53.766 53.050 0.037 0.000 0.696 60 N CB -1.710 36.797 38.487 0.033 0.000 0.979 60 N HN 0.457 nan 8.380 nan 0.000 0.550 61 D N 0.225 120.656 120.400 0.052 0.000 2.508 61 D HA 0.153 4.793 4.640 0.001 0.000 0.224 61 D C -0.514 175.830 176.300 0.074 0.000 1.171 61 D CA 0.124 54.164 54.000 0.066 0.000 1.006 61 D CB -0.185 40.657 40.800 0.071 0.000 1.073 61 D HN 0.234 nan 8.370 nan 0.000 0.513 62 S N 4.004 119.750 115.700 0.078 0.000 2.562 62 S HA 0.224 4.695 4.470 0.001 0.000 0.281 62 S C -2.105 172.563 174.600 0.114 0.000 1.333 62 S CA -1.018 57.231 58.200 0.082 0.000 1.052 62 S CB 0.939 64.185 63.200 0.077 0.000 0.884 62 S HN 0.447 nan 8.310 nan 0.000 0.506 63 P HA 0.112 nan 4.420 nan 0.000 0.276 63 P C -0.742 176.656 177.300 0.164 0.000 1.243 63 P CA -0.348 62.829 63.100 0.128 0.000 0.768 63 P CB 0.208 31.956 31.700 0.079 0.000 0.856 64 F N 5.260 125.242 119.950 0.053 0.000 2.541 64 F HA 0.065 4.593 4.527 0.001 0.000 0.347 64 F C 1.455 177.270 175.800 0.025 0.000 1.242 64 F CA 0.596 58.620 58.000 0.039 0.000 1.123 64 F CB -0.447 38.581 39.000 0.047 0.000 1.354 64 F HN 0.576 nan 8.300 nan 0.000 0.621 65 Q N 2.467 122.079 119.800 -0.313 0.000 1.936 65 Q HA -0.365 3.975 4.340 0.001 0.000 0.357 65 Q C 1.213 177.144 176.000 -0.115 0.000 0.853 65 Q CA 2.303 57.926 55.803 -0.301 0.000 0.966 65 Q CB -1.426 27.013 28.738 -0.499 0.000 2.301 65 Q HN 0.678 nan 8.270 nan 0.000 0.757 66 I N 0.696 121.219 120.570 -0.078 0.000 3.708 66 I HA 0.057 4.228 4.170 0.001 0.000 0.302 66 I C 0.541 176.690 176.117 0.052 0.000 1.255 66 I CA 0.066 61.362 61.300 -0.007 0.000 1.362 66 I CB 0.786 38.783 38.000 -0.006 0.000 1.100 66 I HN 0.061 nan 8.210 nan 0.000 0.434 67 V N 3.251 123.227 119.914 0.104 0.000 2.529 67 V HA -0.030 4.090 4.120 0.001 0.000 0.292 67 V C 0.218 176.408 176.094 0.160 0.000 1.028 67 V CA 0.196 62.595 62.300 0.165 0.000 1.074 67 V CB 0.000 31.977 31.823 0.256 0.000 0.958 67 V HN 0.240 nan 8.190 nan 0.000 0.481 68 K N 4.311 124.790 120.400 0.133 0.000 2.138 68 K HA 0.404 4.724 4.320 0.001 0.000 0.263 68 K C 0.352 177.033 176.600 0.135 0.000 0.965 68 K CA -0.727 55.627 56.287 0.112 0.000 0.868 68 K CB 0.609 33.150 32.500 0.068 0.000 1.083 68 K HN 0.677 nan 8.250 nan 0.000 0.443 69 N N 1.543 120.317 118.700 0.123 0.000 2.714 69 N HA -0.137 4.604 4.740 0.001 0.000 0.252 69 N C -1.917 173.712 175.510 0.197 0.000 1.014 69 N CA 0.437 53.567 53.050 0.134 0.000 0.735 69 N CB -0.918 37.629 38.487 0.101 0.000 0.924 69 N HN 0.570 nan 8.380 nan 0.000 0.540 70 P HA -0.170 nan 4.420 nan 0.000 0.216 70 P C 1.276 178.720 177.300 0.240 0.000 1.153 70 P CA 1.260 64.566 63.100 0.343 0.000 0.848 70 P CB 0.193 32.077 31.700 0.307 0.000 0.787 71 R N -0.057 120.517 120.500 0.123 0.000 2.073 71 R HA 0.016 4.357 4.340 0.001 0.000 0.229 71 R C 2.705 178.999 176.300 -0.010 0.000 1.120 71 R CA 1.450 57.565 56.100 0.024 0.000 0.967 71 R CB -0.909 29.416 30.300 0.041 0.000 0.862 71 R HN 0.179 nan 8.270 nan 0.000 0.436 72 S N 0.581 116.324 115.700 0.071 0.000 2.382 72 S HA -0.078 4.393 4.470 0.001 0.000 0.228 72 S C 2.097 176.756 174.600 0.098 0.000 1.027 72 S CA 1.087 59.359 58.200 0.120 0.000 0.991 72 S CB -0.045 63.275 63.200 0.199 0.000 0.823 72 S HN 0.070 nan 8.310 nan 0.000 0.469 73 V N 1.384 121.383 119.914 0.141 0.000 2.453 73 V HA -0.038 4.082 4.120 0.001 0.000 0.247 73 V C 2.559 178.422 176.094 -0.384 0.000 1.048 73 V CA 1.720 64.035 62.300 0.024 0.000 1.049 73 V CB -1.290 30.727 31.823 0.322 0.000 0.672 73 V HN 0.567 nan 8.190 nan 0.000 0.457 74 G N -0.049 108.351 108.800 -0.666 0.000 2.402 74 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 74 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 74 G C 1.606 176.262 174.900 -0.407 0.000 1.162 74 G CA 1.062 45.483 45.100 -1.131 0.000 0.777 74 G HN 0.446 nan 8.290 nan 0.000 0.539 75 K N 1.211 121.414 120.400 -0.328 0.000 2.062 75 K HA 0.251 4.571 4.320 0.001 0.000 0.205 75 K C 2.637 179.035 176.600 -0.337 0.000 1.051 75 K CA 1.377 57.495 56.287 -0.282 0.000 0.941 75 K CB -0.689 31.718 32.500 -0.156 0.000 0.719 75 K HN 0.137 nan 8.250 nan 0.000 0.440 76 A N 1.124 123.668 122.820 -0.461 0.000 1.902 76 A HA -0.169 4.151 4.320 0.001 0.000 0.217 76 A C 1.991 179.215 177.584 -0.599 0.000 1.181 76 A CA 1.834 53.422 52.037 -0.750 0.000 0.623 76 A CB -0.665 17.258 19.000 -1.795 0.000 0.818 76 A HN 0.415 nan 8.150 nan 0.000 0.443 77 N N -0.637 117.764 118.700 -0.497 0.000 2.270 77 N HA -0.138 4.602 4.740 0.001 0.000 0.181 77 N C 1.788 177.073 175.510 -0.374 0.000 1.016 77 N CA 1.334 54.250 53.050 -0.223 0.000 0.870 77 N CB -0.216 38.319 38.487 0.080 0.000 0.979 77 N HN 0.780 nan 8.380 nan 0.000 0.431 78 E N 1.211 120.927 120.200 -0.806 0.000 2.077 78 E HA -0.222 4.128 4.350 0.001 0.000 0.193 78 E C 1.937 178.077 176.600 -0.767 0.000 0.989 78 E CA 1.020 56.448 56.400 -1.621 0.000 0.800 78 E CB 0.039 28.748 29.700 -1.652 0.000 0.746 78 E HN 0.335 nan 8.360 nan 0.000 0.452 79 Q N 0.139 119.686 119.800 -0.423 0.000 2.046 79 Q HA -0.187 4.153 4.340 0.001 0.000 0.200 79 Q C 2.363 178.288 176.000 -0.125 0.000 0.975 79 Q CA 1.323 57.007 55.803 -0.199 0.000 0.836 79 Q CB -0.107 28.610 28.738 -0.035 0.000 0.896 79 Q HN 0.353 nan 8.270 nan 0.000 0.428 80 L N 0.785 121.966 121.223 -0.070 0.000 2.017 80 L HA -0.106 4.234 4.340 0.001 0.000 0.208 80 L C 2.272 179.113 176.870 -0.048 0.000 1.073 80 L CA 2.261 57.091 54.840 -0.017 0.000 0.745 80 L CB -0.937 41.143 42.059 0.034 0.000 0.894 80 L HN 0.268 nan 8.230 nan 0.000 0.432 81 A N -0.491 122.280 122.820 -0.081 0.000 1.908 81 A HA -0.183 4.137 4.320 0.001 0.000 0.218 81 A C 2.457 180.019 177.584 -0.036 0.000 1.181 81 A CA 2.078 54.107 52.037 -0.012 0.000 0.627 81 A CB -1.218 17.793 19.000 0.018 0.000 0.818 81 A HN 0.607 nan 8.150 nan 0.000 0.445 82 A N -0.600 122.153 122.820 -0.112 0.000 1.877 82 A HA -0.016 4.305 4.320 0.001 0.000 0.216 82 A C 2.240 179.796 177.584 -0.046 0.000 1.186 82 A CA 1.882 53.872 52.037 -0.078 0.000 0.620 82 A CB -1.015 17.918 19.000 -0.113 0.000 0.822 82 A HN 0.447 nan 8.150 nan 0.000 0.443 83 V N -0.365 119.509 119.914 -0.067 0.000 2.343 83 V HA -0.216 3.904 4.120 0.001 0.000 0.247 83 V C 2.538 178.588 176.094 -0.075 0.000 1.051 83 V CA 1.948 64.196 62.300 -0.086 0.000 1.036 83 V CB -0.796 30.923 31.823 -0.174 0.000 0.654 83 V HN 0.361 nan 8.190 nan 0.000 0.451 84 V N 0.285 120.171 119.914 -0.046 0.000 2.427 84 V HA -0.204 3.916 4.120 0.001 0.000 0.248 84 V C 2.699 178.806 176.094 0.022 0.000 1.051 84 V CA 1.779 64.070 62.300 -0.016 0.000 1.048 84 V CB -1.048 30.793 31.823 0.031 0.000 0.666 84 V HN 0.548 nan 8.190 nan 0.000 0.456 85 A N -0.032 122.815 122.820 0.044 0.000 1.877 85 A HA -0.267 4.053 4.320 0.001 0.000 0.216 85 A C 2.187 179.806 177.584 0.058 0.000 1.186 85 A CA 2.103 54.185 52.037 0.074 0.000 0.620 85 A CB -0.531 18.511 19.000 0.069 0.000 0.822 85 A HN 0.520 nan 8.150 nan 0.000 0.443 86 E N -0.094 120.125 120.200 0.031 0.000 2.058 86 E HA -0.166 4.184 4.350 0.001 0.000 0.194 86 E C 2.244 178.864 176.600 0.034 0.000 0.997 86 E CA 2.312 58.731 56.400 0.031 0.000 0.801 86 E CB -0.483 29.232 29.700 0.024 0.000 0.746 86 E HN 0.735 nan 8.360 nan 0.000 0.450 87 T N -1.863 112.703 114.554 0.020 0.000 2.857 87 T HA -0.090 4.260 4.350 0.001 0.000 0.266 87 T C 1.782 176.493 174.700 0.019 0.000 1.048 87 T CA 0.755 62.864 62.100 0.014 0.000 1.139 87 T CB -0.179 68.680 68.868 -0.014 0.000 0.874 87 T HN 0.009 nan 8.240 nan 0.000 0.455 88 Q N 1.239 121.057 119.800 0.030 0.000 2.084 88 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 88 Q C 2.368 178.445 176.000 0.129 0.000 0.978 88 Q CA 1.376 57.218 55.803 0.065 0.000 0.844 88 Q CB -0.431 28.379 28.738 0.120 0.000 0.898 88 Q HN 0.631 nan 8.270 nan 0.000 0.426 89 K N 0.824 121.288 120.400 0.107 0.000 2.074 89 K HA -0.145 4.176 4.320 0.001 0.000 0.209 89 K C 1.048 177.691 176.600 0.072 0.000 1.048 89 K CA 1.190 57.532 56.287 0.091 0.000 0.926 89 K CB 0.023 32.561 32.500 0.064 0.000 0.713 89 K HN 0.157 nan 8.250 nan 0.000 0.444 90 N N 0.114 118.848 118.700 0.056 0.000 2.501 90 N HA -0.011 4.729 4.740 0.001 0.000 0.195 90 N C 0.574 176.111 175.510 0.045 0.000 1.213 90 N CA 1.015 54.091 53.050 0.042 0.000 0.864 90 N CB 0.521 39.026 38.487 0.031 0.000 0.999 90 N HN 0.489 nan 8.380 nan 0.000 0.454 91 G N 1.057 109.898 108.800 0.068 0.000 2.160 91 G HA2 -0.291 3.670 3.960 0.001 0.000 0.251 91 G HA3 -0.291 3.670 3.960 0.001 0.000 0.251 91 G C 0.312 175.233 174.900 0.034 0.000 1.008 91 G CA 0.897 46.040 45.100 0.072 0.000 0.724 91 G HN 0.486 nan 8.290 nan 0.000 0.514 92 T N -1.662 112.897 114.554 0.007 0.000 2.943 92 T HA 0.745 5.095 4.350 0.001 0.000 0.284 92 T C 0.393 175.046 174.700 -0.078 0.000 1.015 92 T CA -0.989 61.090 62.100 -0.035 0.000 1.042 92 T CB 2.331 71.175 68.868 -0.039 0.000 1.055 92 T HN 0.406 nan 8.240 nan 0.000 0.500 93 I N 2.861 123.364 120.570 -0.112 0.000 2.325 93 I HA 0.259 4.429 4.170 0.001 0.000 0.291 93 I C 0.845 176.884 176.117 -0.131 0.000 1.019 93 I CA -0.572 60.651 61.300 -0.129 0.000 1.302 93 I CB 1.251 39.205 38.000 -0.077 0.000 1.401 93 I HN 0.843 nan 8.210 nan 0.000 0.485 94 S N 5.904 121.509 115.700 -0.158 0.000 2.562 94 S HA 0.600 5.071 4.470 0.001 0.000 0.275 94 S C -0.436 174.117 174.600 -0.078 0.000 1.281 94 S CA -0.724 57.404 58.200 -0.120 0.000 1.045 94 S CB 1.824 64.949 63.200 -0.125 0.000 0.962 94 S HN 0.335 nan 8.310 nan 0.000 0.503 95 V N 3.347 123.232 119.914 -0.048 0.000 2.398 95 V HA 0.289 4.409 4.120 0.001 0.000 0.282 95 V C -0.544 175.549 176.094 -0.001 0.000 1.014 95 V CA -0.728 61.571 62.300 -0.002 0.000 0.838 95 V CB 1.490 33.319 31.823 0.011 0.000 1.018 95 V HN 0.852 nan 8.190 nan 0.000 0.432 96 V N 6.833 126.757 119.914 0.016 0.000 2.368 96 V HA 0.348 4.468 4.120 0.001 0.000 0.266 96 V C 0.134 176.256 176.094 0.048 0.000 1.045 96 V CA -0.223 62.101 62.300 0.039 0.000 0.899 96 V CB 1.253 33.120 31.823 0.075 0.000 1.006 96 V HN 0.605 nan 8.190 nan 0.000 0.470 97 L N 5.904 127.156 121.223 0.049 0.000 2.255 97 L HA 0.663 5.003 4.340 0.001 0.000 0.289 97 L C 0.857 177.777 176.870 0.084 0.000 1.046 97 L CA 0.080 54.951 54.840 0.052 0.000 0.816 97 L CB 0.833 42.917 42.059 0.043 0.000 1.197 97 L HN 0.730 nan 8.230 nan 0.000 0.427 98 G N 1.557 110.410 108.800 0.088 0.000 3.075 98 G HA2 0.675 4.636 3.960 0.001 0.000 0.253 98 G HA3 0.675 4.636 3.960 0.001 0.000 0.253 98 G C 0.097 175.079 174.900 0.137 0.000 1.353 98 G CA 0.062 45.242 45.100 0.133 0.000 1.051 98 G HN 0.601 nan 8.290 nan 0.000 0.553 99 G N -0.742 108.167 108.800 0.182 0.000 3.223 99 G HA2 0.414 4.375 3.960 0.001 0.000 0.198 99 G HA3 0.414 4.375 3.960 0.001 0.000 0.198 99 G C -0.070 174.932 174.900 0.171 0.000 1.980 99 G CA 0.556 45.754 45.100 0.163 0.000 0.828 99 G HN 0.827 nan 8.290 nan 0.000 0.680 100 D N -2.309 118.219 120.400 0.213 0.000 2.377 100 D HA 0.159 4.799 4.640 0.001 0.000 0.245 100 D C 0.795 177.302 176.300 0.344 0.000 1.196 100 D CA -0.404 53.763 54.000 0.278 0.000 0.962 100 D CB 0.827 41.793 40.800 0.276 0.000 1.127 100 D HN 0.460 nan 8.370 nan 0.000 0.471 101 H N -1.129 118.115 119.070 0.290 0.000 2.561 101 H HA -0.081 4.475 4.556 0.001 0.000 0.278 101 H C 1.671 177.175 175.328 0.293 0.000 1.014 101 H CA 0.546 56.747 56.048 0.256 0.000 1.211 101 H CB 0.376 30.292 29.762 0.257 0.000 1.365 101 H HN 0.504 nan 8.280 nan 0.000 0.594 102 S N -0.023 115.935 115.700 0.430 0.000 2.419 102 S HA -0.165 4.306 4.470 0.001 0.000 0.233 102 S C 1.893 176.638 174.600 0.241 0.000 1.016 102 S CA 0.737 59.130 58.200 0.322 0.000 0.974 102 S CB -0.125 63.272 63.200 0.329 0.000 0.786 102 S HN 0.326 nan 8.310 nan 0.000 0.492 103 M N 1.559 121.299 119.600 0.234 0.000 2.700 103 M HA 0.219 4.700 4.480 0.001 0.000 0.249 103 M C 2.253 178.668 176.300 0.191 0.000 1.082 103 M CA 0.659 56.037 55.300 0.131 0.000 1.077 103 M CB -1.874 30.795 32.600 0.115 0.000 1.477 103 M HN 0.585 nan 8.290 nan 0.000 0.529 104 A N 0.498 123.484 122.820 0.276 0.000 2.015 104 A HA -0.077 4.244 4.320 0.001 0.000 0.219 104 A C 2.234 179.953 177.584 0.225 0.000 1.163 104 A CA 0.817 53.019 52.037 0.274 0.000 0.646 104 A CB -0.569 18.625 19.000 0.323 0.000 0.806 104 A HN 0.436 nan 8.150 nan 0.000 0.448 105 I N -0.259 120.441 120.570 0.215 0.000 2.091 105 I HA -0.296 3.874 4.170 0.001 0.000 0.239 105 I C 2.692 178.953 176.117 0.240 0.000 1.061 105 I CA 1.579 62.994 61.300 0.191 0.000 1.317 105 I CB -0.661 37.427 38.000 0.146 0.000 1.031 105 I HN 0.413 nan 8.210 nan 0.000 0.401 106 G N -0.888 108.071 108.800 0.266 0.000 2.403 106 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 106 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 106 G C 1.741 176.756 174.900 0.192 0.000 1.154 106 G CA 0.869 46.141 45.100 0.287 0.000 0.784 106 G HN 0.383 nan 8.290 nan 0.000 0.538 107 S N 0.395 116.195 115.700 0.167 0.000 2.351 107 S HA -0.096 4.375 4.470 0.001 0.000 0.220 107 S C 2.407 177.103 174.600 0.160 0.000 1.035 107 S CA 1.304 59.611 58.200 0.178 0.000 1.031 107 S CB -0.311 63.030 63.200 0.235 0.000 0.928 107 S HN 0.349 nan 8.310 nan 0.000 0.433 108 I N 0.949 121.536 120.570 0.029 0.000 2.315 108 I HA -0.107 4.063 4.170 0.001 0.000 0.248 108 I C 2.609 178.762 176.117 0.060 0.000 1.117 108 I CA 0.954 62.184 61.300 -0.116 0.000 1.404 108 I CB -0.578 37.315 38.000 -0.178 0.000 1.071 108 I HN 0.285 nan 8.210 nan 0.000 0.419 109 S N 1.080 116.860 115.700 0.133 0.000 2.353 109 S HA -0.146 4.325 4.470 0.001 0.000 0.222 109 S C 2.162 176.879 174.600 0.195 0.000 1.035 109 S CA 1.594 59.903 58.200 0.182 0.000 1.025 109 S CB -0.821 62.564 63.200 0.308 0.000 0.902 109 S HN 0.637 nan 8.310 nan 0.000 0.440 110 G N 0.489 109.409 108.800 0.201 0.000 2.421 110 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 110 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 110 G C 1.157 176.184 174.900 0.213 0.000 1.171 110 G CA 1.125 46.327 45.100 0.171 0.000 0.775 110 G HN 0.668 nan 8.290 nan 0.000 0.543 111 H N 0.673 119.803 119.070 0.099 0.000 2.319 111 H HA -0.064 4.492 4.556 0.001 0.000 0.299 111 H C 2.814 178.217 175.328 0.125 0.000 1.092 111 H CA 1.017 57.129 56.048 0.106 0.000 1.302 111 H CB 0.064 29.908 29.762 0.137 0.000 1.373 111 H HN 0.352 nan 8.280 nan 0.000 0.497 112 A N 1.057 123.939 122.820 0.103 0.000 2.019 112 A HA -0.162 4.159 4.320 0.001 0.000 0.219 112 A C 2.392 180.030 177.584 0.090 0.000 1.164 112 A CA 1.239 53.293 52.037 0.029 0.000 0.644 112 A CB -0.430 18.578 19.000 0.014 0.000 0.805 112 A HN 0.460 nan 8.150 nan 0.000 0.449 113 R N -0.876 119.701 120.500 0.127 0.000 2.105 113 R HA -0.087 4.253 4.340 0.001 0.000 0.239 113 R C 1.767 178.137 176.300 0.117 0.000 1.135 113 R CA 1.597 57.765 56.100 0.114 0.000 0.967 113 R CB -0.290 30.082 30.300 0.120 0.000 0.861 113 R HN 0.437 nan 8.270 nan 0.000 0.442 114 V N -1.040 118.988 119.914 0.191 0.000 2.949 114 V HA -0.035 4.086 4.120 0.001 0.000 0.245 114 V C -0.020 176.161 176.094 0.143 0.000 1.086 114 V CA 0.957 63.381 62.300 0.207 0.000 1.097 114 V CB -0.100 31.936 31.823 0.354 0.000 0.762 114 V HN 0.242 nan 8.190 nan 0.000 0.470 115 H N 0.726 119.832 119.070 0.060 0.000 2.423 115 H HA 0.293 4.850 4.556 0.001 0.000 0.237 115 H C -1.862 173.428 175.328 -0.064 0.000 1.391 115 H CA -2.136 53.911 56.048 -0.000 0.000 1.453 115 H CB 0.805 30.566 29.762 -0.002 0.000 1.484 115 H HN 0.129 nan 8.280 nan 0.000 0.505 116 P HA -0.131 nan 4.420 nan 0.000 0.225 116 P C 0.527 177.823 177.300 -0.007 0.000 1.148 116 P CA 1.026 64.130 63.100 0.007 0.000 0.779 116 P CB 0.559 32.261 31.700 0.003 0.000 0.780 117 D N -0.103 120.297 120.400 -0.000 0.000 2.342 117 D HA 0.031 4.671 4.640 0.001 0.000 0.221 117 D C 0.832 177.130 176.300 -0.003 0.000 1.101 117 D CA -0.366 53.631 54.000 -0.005 0.000 0.837 117 D CB -0.863 39.934 40.800 -0.005 0.000 0.938 117 D HN 0.127 nan 8.370 nan 0.000 0.508 118 L N 0.652 121.861 121.223 -0.023 0.000 2.467 118 L HA 0.331 4.672 4.340 0.001 0.000 0.270 118 L C 0.299 177.161 176.870 -0.014 0.000 1.205 118 L CA -1.390 53.423 54.840 -0.045 0.000 0.828 118 L CB 0.280 42.201 42.059 -0.230 0.000 1.101 118 L HN 0.181 nan 8.230 nan 0.000 0.479 119 C N 0.615 119.934 119.300 0.033 0.000 2.562 119 C HA 0.946 5.407 4.460 0.001 0.000 0.332 119 C C 0.038 175.100 174.990 0.119 0.000 1.201 119 C CA -0.919 58.136 59.018 0.062 0.000 1.803 119 C CB 1.120 28.904 27.740 0.073 0.000 2.328 119 C HN 0.799 nan 8.230 nan 0.000 0.500 120 V N 2.144 122.134 119.914 0.126 0.000 2.555 120 V HA 0.522 4.642 4.120 0.001 0.000 0.302 120 V C -0.222 175.979 176.094 0.178 0.000 1.038 120 V CA -0.340 62.071 62.300 0.185 0.000 0.887 120 V CB 1.596 33.529 31.823 0.183 0.000 0.991 120 V HN 0.833 nan 8.190 nan 0.000 0.434 121 I N 4.068 124.761 120.570 0.204 0.000 2.382 121 I HA 0.304 4.475 4.170 0.001 0.000 0.285 121 I C -0.959 175.268 176.117 0.183 0.000 1.007 121 I CA -0.247 61.155 61.300 0.171 0.000 1.142 121 I CB 1.332 39.422 38.000 0.150 0.000 1.289 121 I HN 0.635 nan 8.210 nan 0.000 0.453 122 W N 8.142 129.423 121.300 -0.031 0.000 2.278 122 W HA 0.457 5.117 4.660 0.000 0.000 0.317 122 W C -1.379 175.170 176.519 0.049 0.000 1.030 122 W CA -0.509 56.845 57.345 0.016 0.000 1.334 122 W CB 1.526 30.920 29.460 -0.111 0.000 1.215 122 W HN 0.080 nan 8.180 nan 0.000 0.405 123 V N 7.152 127.009 119.914 -0.094 0.000 2.348 123 V HA 0.279 4.399 4.120 0.001 0.000 0.270 123 V C -0.112 175.924 176.094 -0.098 0.000 1.037 123 V CA 0.171 62.318 62.300 -0.255 0.000 0.872 123 V CB 1.068 32.295 31.823 -0.992 0.000 1.002 123 V HN 0.446 nan 8.190 nan 0.000 0.464 124 D N 3.290 123.788 120.400 0.163 0.000 2.685 124 D HA 0.381 5.021 4.640 0.001 0.000 0.236 124 D C 0.330 176.718 176.300 0.146 0.000 1.233 124 D CA -0.045 54.118 54.000 0.272 0.000 0.760 124 D CB 2.494 43.692 40.800 0.663 0.000 1.410 124 D HN 0.407 nan 8.370 nan 0.000 0.439 125 A N 1.756 124.577 122.820 0.001 0.000 2.169 125 A HA 0.117 4.437 4.320 0.001 0.000 0.212 125 A C 0.224 177.534 177.584 -0.457 0.000 1.153 125 A CA 0.988 52.873 52.037 -0.254 0.000 0.756 125 A CB -0.300 18.471 19.000 -0.382 0.000 0.813 125 A HN 0.535 nan 8.150 nan 0.000 0.471 126 H N -2.590 116.541 119.070 0.101 0.000 2.731 126 H HA 0.413 4.970 4.556 0.001 0.000 0.368 126 H C 1.219 176.513 175.328 -0.056 0.000 1.168 126 H CA 0.060 56.120 56.048 0.020 0.000 1.181 126 H CB 1.355 31.143 29.762 0.042 0.000 1.743 126 H HN 0.116 nan 8.280 nan 0.000 0.547 127 T N -2.658 111.814 114.554 -0.138 0.000 3.067 127 T HA -0.041 4.309 4.350 0.001 0.000 0.261 127 T C 0.226 174.757 174.700 -0.282 0.000 1.110 127 T CA 0.316 62.110 62.100 -0.510 0.000 1.113 127 T CB -0.221 68.261 68.868 -0.644 0.000 0.917 127 T HN 0.667 nan 8.240 nan 0.000 0.499 128 D N 0.442 120.776 120.400 -0.109 0.000 2.702 128 D HA -0.158 4.482 4.640 0.001 0.000 0.233 128 D C 0.107 176.307 176.300 -0.166 0.000 1.164 128 D CA 0.400 54.339 54.000 -0.102 0.000 0.638 128 D CB -1.515 39.258 40.800 -0.046 0.000 1.041 128 D HN 0.577 nan 8.370 nan 0.000 0.422 129 I N -0.669 119.812 120.570 -0.148 0.000 3.856 129 I HA 0.013 4.184 4.170 0.001 0.000 0.330 129 I C 0.200 176.255 176.117 -0.103 0.000 1.546 129 I CA -0.319 60.897 61.300 -0.140 0.000 1.132 129 I CB 0.154 38.063 38.000 -0.151 0.000 1.157 129 I HN -0.139 nan 8.210 nan 0.000 0.440 130 N N 1.741 120.409 118.700 -0.053 0.000 2.508 130 N HA 0.148 4.888 4.740 0.001 0.000 0.264 130 N C 0.126 175.624 175.510 -0.020 0.000 1.216 130 N CA 0.340 53.373 53.050 -0.027 0.000 0.943 130 N CB 1.150 39.645 38.487 0.013 0.000 1.113 130 N HN 0.240 nan 8.380 nan 0.000 0.447 131 T N -1.466 113.070 114.554 -0.031 0.000 2.944 131 T HA 0.391 4.741 4.350 0.001 0.000 0.284 131 T C -1.882 172.877 174.700 0.098 0.000 1.010 131 T CA -1.812 60.289 62.100 0.002 0.000 1.025 131 T CB 1.829 70.648 68.868 -0.082 0.000 1.079 131 T HN 0.109 nan 8.240 nan 0.000 0.516 132 P HA -0.032 nan 4.420 nan 0.000 0.218 132 P C 1.380 178.733 177.300 0.089 0.000 1.146 132 P CA 1.057 64.240 63.100 0.140 0.000 0.813 132 P CB -0.065 31.718 31.700 0.140 0.000 0.778 133 L N -1.974 119.298 121.223 0.083 0.000 2.202 133 L HA 0.026 4.366 4.340 0.001 0.000 0.205 133 L C 1.455 178.329 176.870 0.008 0.000 1.083 133 L CA 1.400 56.259 54.840 0.031 0.000 0.790 133 L CB -1.192 40.887 42.059 0.033 0.000 0.942 133 L HN 0.018 nan 8.230 nan 0.000 0.452 134 T N -2.803 111.756 114.554 0.009 0.000 3.285 134 T HA 0.148 4.499 4.350 0.001 0.000 0.232 134 T C 0.144 174.849 174.700 0.008 0.000 0.973 134 T CA -0.311 61.784 62.100 -0.007 0.000 1.023 134 T CB -0.187 68.670 68.868 -0.020 0.000 1.158 134 T HN 0.022 nan 8.240 nan 0.000 0.590 135 T N -0.378 114.188 114.554 0.019 0.000 2.861 135 T HA 0.449 4.800 4.350 0.001 0.000 0.287 135 T C 0.990 175.704 174.700 0.023 0.000 1.003 135 T CA -0.600 61.519 62.100 0.032 0.000 0.977 135 T CB 1.646 70.551 68.868 0.061 0.000 0.996 135 T HN 0.201 nan 8.240 nan 0.000 0.448 136 S N 2.488 118.202 115.700 0.023 0.000 2.470 136 S HA 0.136 4.606 4.470 0.001 0.000 0.225 136 S C 0.722 175.336 174.600 0.023 0.000 1.006 136 S CA 0.155 58.365 58.200 0.017 0.000 0.934 136 S CB 0.019 63.229 63.200 0.016 0.000 0.778 136 S HN 0.913 nan 8.310 nan 0.000 0.517 137 S N 0.027 115.750 115.700 0.037 0.000 2.571 137 S HA 0.603 5.074 4.470 0.001 0.000 0.284 137 S C 0.473 175.110 174.600 0.061 0.000 1.128 137 S CA -0.609 57.617 58.200 0.042 0.000 0.970 137 S CB 1.554 64.781 63.200 0.045 0.000 1.039 137 S HN 0.140 nan 8.310 nan 0.000 0.485 138 G N 1.867 110.702 108.800 0.058 0.000 3.028 138 G HA2 0.004 3.964 3.960 0.001 0.000 0.205 138 G HA3 0.004 3.964 3.960 0.001 0.000 0.205 138 G C 0.065 175.028 174.900 0.104 0.000 1.182 138 G CA -0.365 44.786 45.100 0.084 0.000 0.860 138 G HN 0.708 nan 8.290 nan 0.000 0.507 139 N N 0.766 119.524 118.700 0.097 0.000 2.427 139 N HA 0.092 4.832 4.740 0.001 0.000 0.269 139 N C 1.390 177.025 175.510 0.207 0.000 1.235 139 N CA -0.078 53.035 53.050 0.106 0.000 0.934 139 N CB 1.459 39.976 38.487 0.050 0.000 1.121 139 N HN 0.092 nan 8.380 nan 0.000 0.480 140 L N 1.696 123.042 121.223 0.204 0.000 2.362 140 L HA -0.166 4.174 4.340 0.001 0.000 0.219 140 L C 2.022 179.084 176.870 0.320 0.000 1.134 140 L CA 0.922 55.907 54.840 0.242 0.000 0.807 140 L CB -0.410 41.781 42.059 0.219 0.000 0.927 140 L HN 0.732 nan 8.230 nan 0.000 0.447 141 H N -2.216 116.953 119.070 0.166 0.000 2.521 141 H HA -0.003 4.553 4.556 0.001 0.000 0.286 141 H C 1.772 177.217 175.328 0.195 0.000 1.034 141 H CA 0.606 56.778 56.048 0.206 0.000 1.278 141 H CB -0.062 29.823 29.762 0.205 0.000 1.386 141 H HN 0.204 nan 8.280 nan 0.000 0.567 142 G N 0.070 109.041 108.800 0.286 0.000 3.371 142 G HA2 0.058 4.019 3.960 0.001 0.000 0.248 142 G HA3 0.058 4.019 3.960 0.001 0.000 0.248 142 G C 0.550 175.503 174.900 0.088 0.000 1.161 142 G CA -0.297 44.831 45.100 0.046 0.000 0.796 142 G HN 0.514 nan 8.290 nan 0.000 0.539 143 Q N -0.665 119.231 119.800 0.161 0.000 2.093 143 Q HA 0.097 4.438 4.340 0.001 0.000 0.217 143 Q C -1.571 174.591 176.000 0.271 0.000 0.785 143 Q CA -0.946 54.974 55.803 0.194 0.000 1.038 143 Q CB 1.203 30.125 28.738 0.306 0.000 1.190 143 Q HN 0.206 nan 8.270 nan 0.000 0.468 144 P HA -0.205 nan 4.420 nan 0.000 0.214 144 P C 1.429 178.810 177.300 0.135 0.000 1.163 144 P CA 1.247 64.466 63.100 0.198 0.000 0.889 144 P CB 0.149 31.991 31.700 0.237 0.000 0.790 145 V N -0.056 119.790 119.914 -0.114 0.000 2.469 145 V HA -0.253 3.867 4.120 0.001 0.000 0.251 145 V C 2.443 178.481 176.094 -0.092 0.000 1.064 145 V CA 2.067 64.248 62.300 -0.199 0.000 1.066 145 V CB -1.866 29.701 31.823 -0.426 0.000 0.667 145 V HN 0.117 nan 8.190 nan 0.000 0.461 146 A N -0.606 122.176 122.820 -0.063 0.000 2.019 146 A HA -0.147 4.174 4.320 0.001 0.000 0.219 146 A C 1.933 179.382 177.584 -0.226 0.000 1.164 146 A CA 1.641 53.557 52.037 -0.201 0.000 0.644 146 A CB -0.599 18.256 19.000 -0.242 0.000 0.805 146 A HN 0.514 nan 8.150 nan 0.000 0.449 147 F N -0.743 119.195 119.950 -0.019 0.000 2.569 147 F HA 0.173 4.700 4.527 0.001 0.000 0.295 147 F C 1.821 177.610 175.800 -0.019 0.000 1.115 147 F CA 0.594 58.619 58.000 0.041 0.000 1.450 147 F CB -0.050 38.944 39.000 -0.010 0.000 1.107 147 F HN 0.081 nan 8.300 nan 0.000 0.563 148 L N -0.798 120.498 121.223 0.123 0.000 2.307 148 L HA 0.080 4.420 4.340 0.001 0.000 0.211 148 L C 0.647 177.507 176.870 -0.018 0.000 1.099 148 L CA 0.155 55.024 54.840 0.048 0.000 0.816 148 L CB -0.149 41.940 42.059 0.049 0.000 0.952 148 L HN -0.066 nan 8.230 nan 0.000 0.455 149 L N 0.862 122.043 121.223 -0.070 0.000 2.410 149 L HA 0.022 4.362 4.340 0.001 0.000 0.273 149 L C 1.292 178.101 176.870 -0.102 0.000 1.152 149 L CA 0.122 54.903 54.840 -0.099 0.000 0.855 149 L CB 1.041 43.016 42.059 -0.140 0.000 1.129 149 L HN 0.120 nan 8.230 nan 0.000 0.463 150 K N 1.907 122.262 120.400 -0.075 0.000 2.057 150 K HA -0.150 4.171 4.320 0.001 0.000 0.206 150 K C 1.361 177.910 176.600 -0.085 0.000 1.050 150 K CA 1.252 57.501 56.287 -0.064 0.000 0.935 150 K CB 0.127 32.601 32.500 -0.044 0.000 0.715 150 K HN 0.517 nan 8.250 nan 0.000 0.439 151 E N 0.478 120.621 120.200 -0.096 0.000 2.472 151 E HA -0.110 4.240 4.350 0.001 0.000 0.200 151 E C 0.856 177.366 176.600 -0.150 0.000 1.046 151 E CA 0.562 56.899 56.400 -0.106 0.000 0.871 151 E CB 0.118 29.758 29.700 -0.099 0.000 0.806 151 E HN 0.040 nan 8.360 nan 0.000 0.533 152 L N -0.071 121.027 121.223 -0.209 0.000 2.693 152 L HA 0.168 4.508 4.340 0.001 0.000 0.235 152 L C 0.295 176.925 176.870 -0.399 0.000 1.127 152 L CA 0.047 54.680 54.840 -0.346 0.000 0.914 152 L CB 0.058 41.841 42.059 -0.460 0.000 1.193 152 L HN -0.181 nan 8.230 nan 0.000 0.502 153 K N 0.127 120.408 120.400 -0.199 0.000 2.436 153 K HA 0.365 4.686 4.320 0.001 0.000 0.282 153 K C 1.279 177.870 176.600 -0.015 0.000 1.044 153 K CA 1.042 57.288 56.287 -0.067 0.000 1.028 153 K CB -0.025 32.460 32.500 -0.026 0.000 0.919 153 K HN 0.232 nan 8.250 nan 0.000 0.474 154 G N 3.905 112.778 108.800 0.122 0.000 2.179 154 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 154 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 154 G C 0.473 175.435 174.900 0.104 0.000 0.977 154 G CA 0.293 45.468 45.100 0.125 0.000 0.641 154 G HN 0.613 nan 8.290 nan 0.000 0.533 155 K N -0.037 120.366 120.400 0.005 0.000 2.437 155 K HA 0.353 4.673 4.320 0.001 0.000 0.198 155 K C 0.303 176.947 176.600 0.073 0.000 1.024 155 K CA 0.445 56.700 56.287 -0.053 0.000 1.148 155 K CB -0.088 32.290 32.500 -0.203 0.000 0.860 155 K HN 0.847 nan 8.250 nan 0.000 0.515 156 F N -0.557 119.338 119.950 -0.092 0.000 2.688 156 F HA 0.479 5.006 4.527 0.001 0.000 0.308 156 F C -3.137 172.633 175.800 -0.050 0.000 1.117 156 F CA -4.008 53.943 58.000 -0.083 0.000 0.976 156 F CB -0.262 38.649 39.000 -0.150 0.000 1.291 156 F HN -0.251 nan 8.300 nan 0.000 0.439 157 P HA 0.090 nan 4.420 nan 0.000 0.269 157 P C -0.633 176.489 177.300 -0.296 0.000 1.217 157 P CA 0.055 63.150 63.100 -0.007 0.000 0.783 157 P CB 0.874 32.706 31.700 0.220 0.000 0.898 158 D N 0.218 120.475 120.400 -0.239 0.000 2.350 158 D HA 0.181 4.822 4.640 0.001 0.000 0.249 158 D C -0.089 175.861 176.300 -0.583 0.000 1.119 158 D CA 0.055 53.837 54.000 -0.364 0.000 0.886 158 D CB 0.910 41.593 40.800 -0.195 0.000 1.195 158 D HN -0.003 nan 8.370 nan 0.000 0.437 159 V N 4.114 123.684 119.914 -0.573 0.000 2.427 159 V HA 0.243 4.363 4.120 0.001 0.000 0.286 159 V C -2.114 173.831 176.094 -0.248 0.000 1.034 159 V CA -1.870 60.001 62.300 -0.715 0.000 0.893 159 V CB 1.589 33.164 31.823 -0.412 0.000 0.982 159 V HN 0.369 nan 8.190 nan 0.000 0.452 160 P HA 0.209 nan 4.420 nan 0.000 0.258 160 P C 0.896 178.247 177.300 0.086 0.000 1.187 160 P CA 1.437 64.500 63.100 -0.061 0.000 0.767 160 P CB 0.334 32.009 31.700 -0.043 0.000 0.770 161 G N 2.024 110.852 108.800 0.046 0.000 2.179 161 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 161 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 161 G C 0.353 175.147 174.900 -0.176 0.000 0.990 161 G CA -0.435 44.624 45.100 -0.067 0.000 0.646 161 G HN 0.440 nan 8.290 nan 0.000 0.517 162 F N 1.675 121.606 119.950 -0.031 0.000 2.683 162 F HA 0.269 4.797 4.527 0.001 0.000 0.306 162 F C 2.154 177.743 175.800 -0.352 0.000 1.102 162 F CA 0.640 58.481 58.000 -0.266 0.000 1.244 162 F CB 0.630 39.505 39.000 -0.208 0.000 1.029 162 F HN 0.211 nan 8.300 nan 0.000 0.545 163 S N 0.535 116.243 115.700 0.013 0.000 2.442 163 S HA -0.201 4.269 4.470 0.001 0.000 0.236 163 S C 1.830 176.434 174.600 0.007 0.000 1.007 163 S CA 0.970 59.172 58.200 0.004 0.000 0.965 163 S CB -0.915 62.313 63.200 0.047 0.000 0.773 163 S HN 0.692 nan 8.310 nan 0.000 0.504 164 W N 2.034 123.353 121.300 0.031 0.000 2.519 164 W HA 0.283 4.943 4.660 0.001 0.000 0.266 164 W C -0.208 176.344 176.519 0.054 0.000 1.253 164 W CA -0.352 57.006 57.345 0.022 0.000 1.274 164 W CB -1.048 28.401 29.460 -0.017 0.000 1.114 164 W HN -0.015 nan 8.180 nan 0.000 0.596 165 V N 3.224 122.643 119.914 -0.826 0.000 2.655 165 V HA 0.128 4.249 4.120 0.001 0.000 0.300 165 V C 0.271 176.244 176.094 -0.202 0.000 1.044 165 V CA 0.735 62.600 62.300 -0.725 0.000 1.095 165 V CB 0.885 32.270 31.823 -0.730 0.000 0.952 165 V HN -0.012 nan 8.190 nan 0.000 0.485 166 T N 6.504 121.006 114.554 -0.088 0.000 2.864 166 T HA 0.336 4.686 4.350 0.001 0.000 0.299 166 T C -2.556 172.145 174.700 0.003 0.000 1.011 166 T CA -1.094 61.000 62.100 -0.009 0.000 0.975 166 T CB 1.448 70.336 68.868 0.033 0.000 0.962 166 T HN 0.451 nan 8.240 nan 0.000 0.448 167 P HA -0.013 nan 4.420 nan 0.000 0.251 167 P C 0.870 178.171 177.300 0.001 0.000 1.154 167 P CA 0.029 63.130 63.100 0.001 0.000 0.805 167 P CB -0.166 31.527 31.700 -0.011 0.000 0.759 168 C N 3.684 122.987 119.300 0.005 0.000 2.865 168 C HA 0.361 4.821 4.460 0.001 0.000 0.280 168 C C 0.892 175.876 174.990 -0.010 0.000 1.255 168 C CA -0.391 58.629 59.018 0.004 0.000 1.705 168 C CB -0.805 26.945 27.740 0.017 0.000 2.080 168 C HN 0.490 nan 8.230 nan 0.000 0.591 169 I N 1.277 121.837 120.570 -0.017 0.000 2.785 169 I HA 0.711 4.882 4.170 0.001 0.000 0.302 169 I C -0.382 175.715 176.117 -0.034 0.000 1.069 169 I CA -0.610 60.676 61.300 -0.024 0.000 1.045 169 I CB 1.595 39.581 38.000 -0.023 0.000 1.236 169 I HN 0.257 nan 8.210 nan 0.000 0.429 170 S N 3.256 118.936 115.700 -0.032 0.000 2.747 170 S HA 0.744 5.214 4.470 0.001 0.000 0.300 170 S C 1.104 175.683 174.600 -0.034 0.000 1.121 170 S CA -0.185 57.992 58.200 -0.038 0.000 0.995 170 S CB 1.471 64.652 63.200 -0.033 0.000 1.113 170 S HN 1.099 nan 8.310 nan 0.000 0.547 171 A N 0.317 123.115 122.820 -0.036 0.000 2.125 171 A HA -0.018 4.302 4.320 0.001 0.000 0.219 171 A C 1.731 179.335 177.584 0.034 0.000 1.156 171 A CA 0.990 53.014 52.037 -0.021 0.000 0.671 171 A CB -0.528 18.451 19.000 -0.035 0.000 0.794 171 A HN 0.630 nan 8.150 nan 0.000 0.459 172 K N 0.137 120.557 120.400 0.033 0.000 2.404 172 K HA 0.044 4.364 4.320 0.001 0.000 0.194 172 K C -0.200 176.422 176.600 0.037 0.000 1.023 172 K CA 0.407 56.734 56.287 0.066 0.000 1.094 172 K CB 0.206 32.699 32.500 -0.012 0.000 0.841 172 K HN 0.471 nan 8.250 nan 0.000 0.523 173 D N 0.355 120.772 120.400 0.029 0.000 2.402 173 D HA 0.120 4.761 4.640 0.001 0.000 0.216 173 D C 0.058 176.394 176.300 0.059 0.000 1.128 173 D CA -0.014 54.001 54.000 0.026 0.000 0.833 173 D CB 0.848 41.646 40.800 -0.003 0.000 0.971 173 D HN 0.125 nan 8.370 nan 0.000 0.503 174 I N 0.775 121.385 120.570 0.066 0.000 2.533 174 I HA 0.273 4.444 4.170 0.001 0.000 0.290 174 I C -1.553 174.559 176.117 -0.008 0.000 1.056 174 I CA -0.771 60.524 61.300 -0.008 0.000 1.057 174 I CB 2.122 40.028 38.000 -0.158 0.000 1.240 174 I HN -0.395 nan 8.210 nan 0.000 0.423 175 V N 7.695 127.610 119.914 0.002 0.000 2.487 175 V HA 0.412 4.533 4.120 0.001 0.000 0.298 175 V C -1.044 175.075 176.094 0.042 0.000 1.028 175 V CA -0.519 61.802 62.300 0.035 0.000 0.860 175 V CB 1.585 33.499 31.823 0.152 0.000 0.991 175 V HN 0.511 nan 8.190 nan 0.000 0.427 176 Y N 4.663 125.043 120.300 0.134 0.000 2.334 176 Y HA 0.680 5.231 4.550 0.001 0.000 0.328 176 Y C 0.295 176.315 175.900 0.201 0.000 1.130 176 Y CA -0.800 57.407 58.100 0.178 0.000 1.163 176 Y CB 1.560 40.090 38.460 0.117 0.000 1.207 176 Y HN 0.422 nan 8.280 nan 0.000 0.471 177 I N 2.228 123.013 120.570 0.358 0.000 2.540 177 I HA 0.431 4.601 4.170 0.001 0.000 0.280 177 I C 0.256 176.464 176.117 0.152 0.000 1.083 177 I CA -0.380 61.064 61.300 0.240 0.000 1.080 177 I CB 1.639 39.714 38.000 0.126 0.000 1.205 177 I HN 0.849 nan 8.210 nan 0.000 0.459 178 G N 5.220 114.108 108.800 0.147 0.000 2.200 178 G HA2 -0.101 3.859 3.960 0.001 0.000 0.145 178 G HA3 -0.101 3.859 3.960 0.001 0.000 0.145 178 G C -0.156 174.779 174.900 0.059 0.000 1.021 178 G CA -0.788 44.363 45.100 0.086 0.000 0.720 178 G HN 0.409 nan 8.290 nan 0.000 0.494 179 L N 0.621 121.890 121.223 0.076 0.000 2.453 179 L HA 0.527 4.868 4.340 0.001 0.000 0.272 179 L C 1.659 178.528 176.870 -0.002 0.000 1.182 179 L CA 0.739 55.580 54.840 0.000 0.000 0.858 179 L CB 0.701 42.746 42.059 -0.023 0.000 1.120 179 L HN 0.545 nan 8.230 nan 0.000 0.474 180 R N 0.042 120.509 120.500 -0.056 0.000 2.359 180 R HA 0.137 4.477 4.340 0.001 0.000 0.242 180 R C -0.643 175.624 176.300 -0.055 0.000 0.809 180 R CA -0.400 55.677 56.100 -0.039 0.000 1.067 180 R CB 0.222 30.507 30.300 -0.026 0.000 1.693 180 R HN 0.479 nan 8.270 nan 0.000 0.451 181 D N 1.580 121.925 120.400 -0.092 0.000 2.405 181 D HA 0.276 4.916 4.640 0.001 0.000 0.264 181 D C -1.394 174.927 176.300 0.035 0.000 1.240 181 D CA -0.343 53.647 54.000 -0.018 0.000 0.893 181 D CB 1.687 42.494 40.800 0.012 0.000 1.198 181 D HN 0.059 nan 8.370 nan 0.000 0.514 182 V N 2.623 122.531 119.914 -0.010 0.000 2.459 182 V HA 0.390 4.511 4.120 0.001 0.000 0.295 182 V C 0.252 176.342 176.094 -0.008 0.000 1.029 182 V CA -0.959 61.326 62.300 -0.024 0.000 0.874 182 V CB 1.795 33.570 31.823 -0.081 0.000 0.985 182 V HN 0.331 nan 8.190 nan 0.000 0.438 183 D N 5.513 125.915 120.400 0.004 0.000 2.357 183 D HA 0.197 4.838 4.640 0.001 0.000 0.242 183 D C -1.487 174.821 176.300 0.014 0.000 1.153 183 D CA -1.570 52.434 54.000 0.006 0.000 0.918 183 D CB 1.133 41.938 40.800 0.008 0.000 1.181 183 D HN 0.235 nan 8.370 nan 0.000 0.435 184 P HA -0.118 nan 4.420 nan 0.000 0.215 184 P C 1.407 178.752 177.300 0.075 0.000 1.157 184 P CA 1.603 64.723 63.100 0.033 0.000 0.874 184 P CB 0.137 31.836 31.700 -0.001 0.000 0.790 185 G N -0.004 108.815 108.800 0.031 0.000 2.446 185 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 185 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 185 G C 1.444 176.380 174.900 0.059 0.000 1.168 185 G CA 0.811 45.933 45.100 0.036 0.000 0.771 185 G HN 0.297 nan 8.290 nan 0.000 0.551 186 E N -0.593 119.612 120.200 0.008 0.000 2.077 186 E HA -0.161 4.190 4.350 0.001 0.000 0.193 186 E C 2.196 178.751 176.600 -0.075 0.000 0.989 186 E CA 0.784 57.152 56.400 -0.054 0.000 0.800 186 E CB -0.305 29.343 29.700 -0.087 0.000 0.746 186 E HN 0.559 nan 8.360 nan 0.000 0.452 187 H N -0.331 118.674 119.070 -0.108 0.000 2.457 187 H HA -0.151 4.406 4.556 0.001 0.000 0.294 187 H C 1.869 177.140 175.328 -0.095 0.000 1.064 187 H CA 1.269 57.230 56.048 -0.146 0.000 1.330 187 H CB 0.074 29.770 29.762 -0.109 0.000 1.395 187 H HN 0.244 nan 8.280 nan 0.000 0.541 188 Y N 0.986 121.233 120.300 -0.088 0.000 2.220 188 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 188 Y C 2.474 178.275 175.900 -0.165 0.000 1.129 188 Y CA 1.396 59.432 58.100 -0.106 0.000 1.161 188 Y CB -0.454 37.974 38.460 -0.052 0.000 0.997 188 Y HN 0.079 nan 8.280 nan 0.000 0.522 189 I N 0.748 121.252 120.570 -0.111 0.000 2.226 189 I HA -0.298 3.873 4.170 0.001 0.000 0.245 189 I C 2.435 178.386 176.117 -0.278 0.000 1.100 189 I CA 1.875 63.057 61.300 -0.196 0.000 1.374 189 I CB -0.505 37.431 38.000 -0.106 0.000 1.057 189 I HN 0.384 nan 8.210 nan 0.000 0.413 190 I N -1.344 119.039 120.570 -0.312 0.000 2.394 190 I HA -0.174 3.997 4.170 0.001 0.000 0.251 190 I C 2.324 178.234 176.117 -0.346 0.000 1.136 190 I CA 1.291 62.393 61.300 -0.330 0.000 1.425 190 I CB -0.485 37.233 38.000 -0.470 0.000 1.079 190 I HN 0.044 nan 8.210 nan 0.000 0.425 191 K N 1.422 121.553 120.400 -0.449 0.000 2.031 191 K HA -0.011 4.309 4.320 0.001 0.000 0.205 191 K C 2.201 178.613 176.600 -0.314 0.000 1.049 191 K CA 1.848 57.912 56.287 -0.371 0.000 0.939 191 K CB -0.943 31.298 32.500 -0.431 0.000 0.717 191 K HN 0.349 nan 8.250 nan 0.000 0.438 192 T N 2.220 116.512 114.554 -0.438 0.000 2.684 192 T HA -0.112 4.238 4.350 0.001 0.000 0.267 192 T C 1.717 176.265 174.700 -0.254 0.000 1.036 192 T CA 1.103 62.954 62.100 -0.415 0.000 1.148 192 T CB -0.133 68.344 68.868 -0.653 0.000 0.863 192 T HN -0.041 nan 8.240 nan 0.000 0.436 193 L N 0.410 121.497 121.223 -0.227 0.000 2.552 193 L HA 0.297 4.638 4.340 0.001 0.000 0.227 193 L C 1.965 178.774 176.870 -0.102 0.000 1.146 193 L CA 0.848 55.599 54.840 -0.148 0.000 0.858 193 L CB -1.032 40.944 42.059 -0.138 0.000 0.969 193 L HN 0.506 nan 8.230 nan 0.000 0.451 194 G N -0.223 108.511 108.800 -0.110 0.000 2.160 194 G HA2 -0.301 3.660 3.960 0.001 0.000 0.251 194 G HA3 -0.301 3.660 3.960 0.001 0.000 0.251 194 G C 0.536 175.424 174.900 -0.020 0.000 1.008 194 G CA 0.177 45.241 45.100 -0.059 0.000 0.724 194 G HN 0.328 nan 8.290 nan 0.000 0.514 195 I N -0.052 120.504 120.570 -0.024 0.000 2.815 195 I HA 0.129 4.299 4.170 0.001 0.000 0.291 195 I C 0.934 177.085 176.117 0.056 0.000 1.209 195 I CA 0.072 61.386 61.300 0.024 0.000 1.431 195 I CB 0.611 38.633 38.000 0.037 0.000 1.351 195 I HN 0.073 nan 8.210 nan 0.000 0.585 196 K N 6.904 127.269 120.400 -0.059 0.000 2.234 196 K HA 0.317 4.637 4.320 0.001 0.000 0.282 196 K C -1.119 175.401 176.600 -0.133 0.000 1.039 196 K CA -0.079 56.015 56.287 -0.321 0.000 0.928 196 K CB 0.499 32.428 32.500 -0.952 0.000 1.039 196 K HN 0.415 nan 8.250 nan 0.000 0.470 197 Y N 1.151 121.175 120.300 -0.460 0.000 2.597 197 Y HA 0.650 5.200 4.550 0.000 0.000 0.340 197 Y C -1.548 174.005 175.900 -0.579 0.000 1.097 197 Y CA -1.749 56.162 58.100 -0.315 0.000 1.037 197 Y CB 0.989 39.389 38.460 -0.099 0.000 1.305 197 Y HN 0.307 nan 8.280 nan 0.000 0.463 198 F N 2.092 122.065 119.950 0.038 0.000 2.691 198 F HA 0.507 5.035 4.527 0.000 0.000 0.371 198 F C 0.340 176.181 175.800 0.069 0.000 1.159 198 F CA -0.858 57.111 58.000 -0.051 0.000 1.174 198 F CB 1.228 40.196 39.000 -0.054 0.000 1.419 198 F HN 0.733 nan 8.300 nan 0.000 0.514 199 S N 1.944 117.797 115.700 0.256 0.000 2.626 199 S HA 0.187 4.657 4.470 0.001 0.000 0.257 199 S C 1.537 176.223 174.600 0.142 0.000 1.288 199 S CA -0.725 57.600 58.200 0.208 0.000 0.980 199 S CB 0.738 64.070 63.200 0.221 0.000 0.975 199 S HN 0.435 nan 8.310 nan 0.000 0.577 200 M N 1.305 120.962 119.600 0.095 0.000 2.202 200 M HA -0.086 4.395 4.480 0.001 0.000 0.262 200 M C 2.562 178.896 176.300 0.058 0.000 1.063 200 M CA 2.183 57.523 55.300 0.067 0.000 1.097 200 M CB -2.522 30.107 32.600 0.050 0.000 1.382 200 M HN 1.046 nan 8.290 nan 0.000 0.413 201 T N -1.202 113.391 114.554 0.063 0.000 2.788 201 T HA -0.161 4.189 4.350 0.001 0.000 0.268 201 T C 1.632 176.360 174.700 0.047 0.000 1.044 201 T CA 1.753 63.882 62.100 0.048 0.000 1.139 201 T CB -0.064 68.833 68.868 0.048 0.000 0.867 201 T HN 0.292 nan 8.240 nan 0.000 0.454 202 E N 0.560 120.804 120.200 0.073 0.000 2.152 202 E HA 0.057 4.407 4.350 0.001 0.000 0.192 202 E C 2.337 178.964 176.600 0.045 0.000 0.983 202 E CA 0.717 57.172 56.400 0.091 0.000 0.818 202 E CB -0.405 29.425 29.700 0.216 0.000 0.758 202 E HN 0.434 nan 8.360 nan 0.000 0.467 203 V N 1.540 121.475 119.914 0.035 0.000 2.427 203 V HA -0.222 3.898 4.120 0.001 0.000 0.248 203 V C 1.397 177.473 176.094 -0.031 0.000 1.051 203 V CA 1.833 64.116 62.300 -0.027 0.000 1.048 203 V CB -0.393 31.427 31.823 -0.006 0.000 0.666 203 V HN 0.235 nan 8.190 nan 0.000 0.456 204 D N 0.041 120.439 120.400 -0.005 0.000 2.103 204 D HA -0.152 4.488 4.640 0.001 0.000 0.199 204 D C 2.115 178.406 176.300 -0.016 0.000 0.978 204 D CA 1.321 55.316 54.000 -0.008 0.000 0.829 204 D CB -0.173 40.632 40.800 0.007 0.000 0.981 204 D HN 0.408 nan 8.370 nan 0.000 0.464 205 K N 0.691 121.086 120.400 -0.008 0.000 1.985 205 K HA -0.105 4.216 4.320 0.001 0.000 0.210 205 K C 2.215 178.799 176.600 -0.027 0.000 1.047 205 K CA 0.988 57.269 56.287 -0.010 0.000 0.932 205 K CB -0.117 32.384 32.500 0.002 0.000 0.716 205 K HN 0.090 nan 8.250 nan 0.000 0.439 206 L N -0.410 120.788 121.223 -0.041 0.000 2.249 206 L HA 0.168 4.508 4.340 0.001 0.000 0.207 206 L C 0.876 177.689 176.870 -0.095 0.000 1.090 206 L CA 0.351 55.149 54.840 -0.069 0.000 0.802 206 L CB -0.147 41.852 42.059 -0.101 0.000 0.947 206 L HN 0.569 nan 8.230 nan 0.000 0.453 207 G N 0.001 108.737 108.800 -0.106 0.000 2.712 207 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 207 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 207 G C -0.030 174.767 174.900 -0.173 0.000 1.181 207 G CA -0.294 44.730 45.100 -0.127 0.000 0.762 207 G HN -0.018 nan 8.290 nan 0.000 0.641 208 I N 2.188 122.644 120.570 -0.190 0.000 2.361 208 I HA 0.072 4.243 4.170 0.001 0.000 0.251 208 I C 2.577 178.591 176.117 -0.171 0.000 1.133 208 I CA 3.015 64.204 61.300 -0.184 0.000 1.413 208 I CB -0.597 37.310 38.000 -0.156 0.000 1.073 208 I HN 0.951 nan 8.210 nan 0.000 0.424 209 G N 0.074 108.716 108.800 -0.264 0.000 2.480 209 G HA2 -0.372 3.588 3.960 0.001 0.000 0.216 209 G HA3 -0.372 3.588 3.960 0.001 0.000 0.216 209 G C 1.745 176.613 174.900 -0.054 0.000 1.200 209 G CA 1.140 46.159 45.100 -0.135 0.000 0.782 209 G HN 0.312 nan 8.290 nan 0.000 0.554 210 K N 0.301 120.632 120.400 -0.116 0.000 2.057 210 K HA -0.001 4.319 4.320 0.001 0.000 0.207 210 K C 2.558 179.013 176.600 -0.241 0.000 1.049 210 K CA 1.180 57.392 56.287 -0.125 0.000 0.931 210 K CB -0.799 31.634 32.500 -0.110 0.000 0.714 210 K HN 0.174 nan 8.250 nan 0.000 0.440 211 V N 0.836 120.522 119.914 -0.379 0.000 2.282 211 V HA -0.330 3.790 4.120 0.001 0.000 0.249 211 V C 2.384 178.109 176.094 -0.616 0.000 1.057 211 V CA 2.002 63.841 62.300 -0.768 0.000 1.032 211 V CB -0.486 30.901 31.823 -0.727 0.000 0.645 211 V HN 0.352 nan 8.190 nan 0.000 0.447 212 M N -0.772 118.606 119.600 -0.371 0.000 2.132 212 M HA -0.151 4.329 4.480 0.001 0.000 0.263 212 M C 2.140 178.160 176.300 -0.467 0.000 1.065 212 M CA 1.486 56.500 55.300 -0.476 0.000 1.122 212 M CB -1.357 31.060 32.600 -0.306 0.000 1.365 212 M HN 0.450 nan 8.290 nan 0.000 0.411 213 E N 0.306 120.401 120.200 -0.175 0.000 2.070 213 E HA -0.234 4.116 4.350 0.001 0.000 0.197 213 E C 1.927 178.536 176.600 0.014 0.000 1.004 213 E CA 1.688 58.080 56.400 -0.012 0.000 0.805 213 E CB 0.104 29.811 29.700 0.012 0.000 0.744 213 E HN 0.552 nan 8.360 nan 0.000 0.451 214 E N -0.715 119.464 120.200 -0.037 0.000 2.028 214 E HA -0.163 4.187 4.350 0.001 0.000 0.191 214 E C 2.299 179.015 176.600 0.192 0.000 0.988 214 E CA 1.637 58.096 56.400 0.099 0.000 0.799 214 E CB -0.216 29.581 29.700 0.162 0.000 0.755 214 E HN 0.416 nan 8.360 nan 0.000 0.447 215 T N -0.207 114.420 114.554 0.121 0.000 2.721 215 T HA -0.221 4.130 4.350 0.001 0.000 0.268 215 T C 1.691 176.551 174.700 0.267 0.000 1.038 215 T CA 1.310 63.543 62.100 0.221 0.000 1.145 215 T CB -0.425 68.467 68.868 0.040 0.000 0.858 215 T HN -0.022 nan 8.240 nan 0.000 0.459 216 F N 2.657 122.703 119.950 0.160 0.000 2.128 216 F HA 0.104 4.631 4.527 0.001 0.000 0.295 216 F C 3.161 179.020 175.800 0.099 0.000 1.100 216 F CA 0.522 58.586 58.000 0.106 0.000 1.260 216 F CB -1.300 37.733 39.000 0.054 0.000 1.009 216 F HN 0.404 nan 8.300 nan 0.000 0.476 217 S N -0.683 115.199 115.700 0.304 0.000 2.399 217 S HA -0.279 4.192 4.470 0.001 0.000 0.231 217 S C 2.012 176.721 174.600 0.181 0.000 1.022 217 S CA 1.055 59.371 58.200 0.193 0.000 0.983 217 S CB -1.471 61.824 63.200 0.158 0.000 0.803 217 S HN 0.444 nan 8.310 nan 0.000 0.480 218 Y N 2.125 122.498 120.300 0.122 0.000 2.200 218 Y HA 0.127 4.678 4.550 0.001 0.000 0.290 218 Y C 1.882 177.833 175.900 0.085 0.000 1.137 218 Y CA 1.386 59.540 58.100 0.090 0.000 1.163 218 Y CB -0.253 38.260 38.460 0.090 0.000 0.988 218 Y HN 0.226 nan 8.280 nan 0.000 0.518 219 L N -0.994 120.288 121.223 0.098 0.000 2.463 219 L HA 0.040 4.380 4.340 0.001 0.000 0.219 219 L C 1.490 178.367 176.870 0.012 0.000 1.088 219 L CA 0.342 55.189 54.840 0.012 0.000 0.849 219 L CB 0.060 42.231 42.059 0.187 0.000 1.012 219 L HN 0.213 nan 8.230 nan 0.000 0.468 220 L N -2.005 119.252 121.223 0.057 0.000 2.749 220 L HA 0.299 4.639 4.340 0.001 0.000 0.242 220 L C 2.362 179.231 176.870 -0.001 0.000 1.103 220 L CA 0.340 55.188 54.840 0.013 0.000 0.906 220 L CB -0.522 41.532 42.059 -0.010 0.000 1.228 220 L HN 0.138 nan 8.230 nan 0.000 0.517 221 G N 1.422 110.233 108.800 0.019 0.000 2.812 221 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 221 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 221 G C 1.578 176.471 174.900 -0.012 0.000 1.287 221 G CA 1.105 46.212 45.100 0.012 0.000 0.796 221 G HN 0.201 nan 8.290 nan 0.000 0.649 222 R N -0.066 120.416 120.500 -0.029 0.000 2.127 222 R HA -0.016 4.324 4.340 0.001 0.000 0.228 222 R C 0.471 176.754 176.300 -0.028 0.000 1.125 222 R CA 1.288 57.369 56.100 -0.031 0.000 0.904 222 R CB -0.311 29.962 30.300 -0.046 0.000 0.831 222 R HN 0.237 nan 8.270 nan 0.000 0.431 223 K N 1.407 121.787 120.400 -0.033 0.000 2.259 223 K HA 0.299 4.620 4.320 0.001 0.000 0.249 223 K C -0.727 175.856 176.600 -0.027 0.000 0.942 223 K CA -0.882 55.389 56.287 -0.027 0.000 0.816 223 K CB 1.864 34.347 32.500 -0.027 0.000 1.155 223 K HN -0.199 nan 8.250 nan 0.000 0.428 224 K N 2.718 123.103 120.400 -0.026 0.000 2.227 224 K HA 0.270 4.590 4.320 0.001 0.000 0.280 224 K C 0.047 176.639 176.600 -0.014 0.000 1.041 224 K CA -0.340 55.929 56.287 -0.031 0.000 0.905 224 K CB 0.821 33.298 32.500 -0.038 0.000 1.068 224 K HN 0.570 nan 8.250 nan 0.000 0.470 225 R N 1.840 122.336 120.500 -0.007 0.000 2.764 225 R HA 0.554 4.895 4.340 0.001 0.000 0.270 225 R C -2.938 173.386 176.300 0.040 0.000 1.014 225 R CA -2.346 53.767 56.100 0.022 0.000 0.904 225 R CB 0.143 30.453 30.300 0.017 0.000 1.236 225 R HN 0.240 nan 8.270 nan 0.000 0.466 226 P HA 0.064 nan 4.420 nan 0.000 0.264 226 P C -0.535 176.816 177.300 0.086 0.000 1.183 226 P CA 0.358 63.521 63.100 0.105 0.000 0.763 226 P CB 0.366 32.169 31.700 0.172 0.000 0.807 227 I N 2.810 123.438 120.570 0.095 0.000 2.377 227 I HA 0.264 4.434 4.170 0.001 0.000 0.293 227 I C 0.332 176.563 176.117 0.189 0.000 0.987 227 I CA -0.592 60.780 61.300 0.120 0.000 1.185 227 I CB 1.136 39.183 38.000 0.077 0.000 1.341 227 I HN 0.419 nan 8.210 nan 0.000 0.455 228 H N 6.315 125.474 119.070 0.149 0.000 2.551 228 H HA 0.480 5.037 4.556 0.001 0.000 0.321 228 H C -1.316 174.087 175.328 0.126 0.000 1.028 228 H CA -0.704 55.460 56.048 0.192 0.000 1.215 228 H CB 1.382 31.293 29.762 0.247 0.000 1.414 228 H HN 0.420 nan 8.280 nan 0.000 0.480 229 L N 4.794 125.943 121.223 -0.123 0.000 2.276 229 L HA 0.379 4.720 4.340 0.001 0.000 0.286 229 L C -0.641 176.211 176.870 -0.030 0.000 1.024 229 L CA -0.032 54.806 54.840 -0.003 0.000 0.826 229 L CB 1.231 43.295 42.059 0.008 0.000 1.211 229 L HN 0.561 nan 8.230 nan 0.000 0.422 230 S N 5.321 121.036 115.700 0.025 0.000 2.423 230 S HA 0.440 4.910 4.470 0.001 0.000 0.317 230 S C -0.851 173.608 174.600 -0.236 0.000 1.065 230 S CA -0.402 57.727 58.200 -0.118 0.000 1.111 230 S CB -0.163 62.773 63.200 -0.440 0.000 0.968 230 S HN 0.434 nan 8.310 nan 0.000 0.474 231 F N 4.729 124.539 119.950 -0.234 0.000 2.334 231 F HA 0.350 4.878 4.527 0.000 0.000 0.367 231 F C 0.144 175.787 175.800 -0.262 0.000 1.115 231 F CA -1.355 56.531 58.000 -0.190 0.000 1.116 231 F CB 0.806 39.744 39.000 -0.104 0.000 1.230 231 F HN 0.460 nan 8.300 nan 0.000 0.484 232 D N 4.841 125.226 120.400 -0.026 0.000 2.316 232 D HA 0.070 4.711 4.640 0.001 0.000 0.245 232 D C 1.107 177.578 176.300 0.285 0.000 1.171 232 D CA 0.117 54.121 54.000 0.006 0.000 0.856 232 D CB 1.622 42.523 40.800 0.168 0.000 1.090 232 D HN 0.408 nan 8.370 nan 0.000 0.476 233 V N 3.696 123.768 119.914 0.264 0.000 2.546 233 V HA -0.288 3.832 4.120 0.001 0.000 0.254 233 V C 1.655 177.911 176.094 0.270 0.000 1.076 233 V CA 2.289 64.759 62.300 0.284 0.000 1.087 233 V CB -0.544 31.364 31.823 0.143 0.000 0.674 233 V HN 0.690 nan 8.190 nan 0.000 0.470 234 D N -0.152 120.390 120.400 0.235 0.000 2.378 234 D HA -0.015 4.626 4.640 0.001 0.000 0.227 234 D C 1.896 178.308 176.300 0.187 0.000 1.012 234 D CA 0.974 55.106 54.000 0.220 0.000 0.905 234 D CB -0.488 40.468 40.800 0.260 0.000 0.895 234 D HN 0.348 nan 8.370 nan 0.000 0.532 235 G N 0.026 108.947 108.800 0.201 0.000 2.471 235 G HA2 -0.011 3.950 3.960 0.001 0.000 0.219 235 G HA3 -0.011 3.950 3.960 0.001 0.000 0.219 235 G C 0.796 175.795 174.900 0.165 0.000 1.125 235 G CA 0.096 45.274 45.100 0.129 0.000 0.775 235 G HN 0.263 nan 8.290 nan 0.000 0.548 236 L N 0.194 121.568 121.223 0.252 0.000 2.454 236 L HA 0.270 4.611 4.340 0.001 0.000 0.256 236 L C 0.213 177.247 176.870 0.274 0.000 1.136 236 L CA -0.720 54.285 54.840 0.275 0.000 0.804 236 L CB 0.823 43.083 42.059 0.334 0.000 1.181 236 L HN 0.100 nan 8.230 nan 0.000 0.469 237 D N 1.083 121.704 120.400 0.368 0.000 2.372 237 D HA 0.060 4.700 4.640 0.001 0.000 0.243 237 D C -1.835 174.581 176.300 0.193 0.000 1.121 237 D CA -1.379 52.783 54.000 0.271 0.000 0.898 237 D CB 2.081 43.064 40.800 0.306 0.000 1.202 237 D HN 0.199 nan 8.370 nan 0.000 0.428 238 P HA -0.128 nan 4.420 nan 0.000 0.220 238 P C 1.350 178.621 177.300 -0.048 0.000 1.144 238 P CA 0.478 63.604 63.100 0.044 0.000 0.800 238 P CB 0.312 32.032 31.700 0.033 0.000 0.772 239 V N -2.273 117.528 119.914 -0.189 0.000 2.970 239 V HA -0.157 3.963 4.120 0.001 0.000 0.260 239 V C 1.563 177.311 176.094 -0.576 0.000 1.100 239 V CA 1.632 63.675 62.300 -0.428 0.000 1.122 239 V CB -0.981 30.464 31.823 -0.629 0.000 0.721 239 V HN 0.050 nan 8.190 nan 0.000 0.483 240 F N 0.005 119.983 119.950 0.047 0.000 2.500 240 F HA 0.118 4.646 4.527 0.000 0.000 0.285 240 F C 1.647 177.475 175.800 0.047 0.000 1.088 240 F CA 0.949 58.975 58.000 0.044 0.000 1.432 240 F CB -0.229 38.837 39.000 0.110 0.000 1.131 240 F HN 0.158 nan 8.300 nan 0.000 0.582 241 T N -1.771 112.912 114.554 0.215 0.000 3.532 241 T HA 0.263 4.614 4.350 0.001 0.000 0.241 241 T C -1.921 172.843 174.700 0.106 0.000 1.238 241 T CA -1.616 60.578 62.100 0.156 0.000 1.405 241 T CB 0.540 69.521 68.868 0.188 0.000 0.971 241 T HN -0.102 nan 8.240 nan 0.000 0.640 242 P HA -0.012 nan 4.420 nan 0.000 0.216 242 P C 0.763 178.096 177.300 0.054 0.000 1.150 242 P CA 0.687 63.813 63.100 0.044 0.000 0.837 242 P CB -0.079 31.627 31.700 0.010 0.000 0.786 243 A N 0.937 123.789 122.820 0.053 0.000 2.990 243 A HA 0.423 4.744 4.320 0.001 0.000 0.282 243 A C 0.124 177.750 177.584 0.070 0.000 1.688 243 A CA 0.165 52.234 52.037 0.053 0.000 1.391 243 A CB -1.162 17.863 19.000 0.042 0.000 1.112 243 A HN 0.282 nan 8.150 nan 0.000 0.588 244 T N -1.841 112.763 114.554 0.082 0.000 2.894 244 T HA 0.532 4.882 4.350 0.001 0.000 0.309 244 T C 1.112 175.877 174.700 0.108 0.000 1.208 244 T CA -0.077 62.086 62.100 0.105 0.000 1.016 244 T CB 1.451 70.400 68.868 0.135 0.000 1.192 244 T HN 0.433 nan 8.240 nan 0.000 0.491 245 G N 0.902 109.776 108.800 0.123 0.000 2.422 245 G HA2 0.123 4.083 3.960 0.001 0.000 0.218 245 G HA3 0.123 4.083 3.960 0.001 0.000 0.218 245 G C 0.634 175.615 174.900 0.134 0.000 1.140 245 G CA 0.875 46.044 45.100 0.115 0.000 0.775 245 G HN 0.994 nan 8.290 nan 0.000 0.545 246 T N 0.685 115.348 114.554 0.181 0.000 3.401 246 T HA 0.483 4.834 4.350 0.001 0.000 0.341 246 T C -2.886 171.965 174.700 0.251 0.000 1.674 246 T CA -1.573 60.648 62.100 0.202 0.000 1.600 246 T CB 2.098 71.070 68.868 0.173 0.000 0.974 246 T HN 0.061 nan 8.240 nan 0.000 0.672 247 P HA 0.411 nan 4.420 nan 0.000 0.271 247 P C -0.749 176.630 177.300 0.132 0.000 1.218 247 P CA -0.361 62.827 63.100 0.147 0.000 0.780 247 P CB 1.406 33.168 31.700 0.104 0.000 0.901 248 V N 3.248 123.222 119.914 0.101 0.000 2.569 248 V HA 0.137 4.258 4.120 0.001 0.000 0.301 248 V C 0.676 176.802 176.094 0.052 0.000 1.044 248 V CA -0.956 61.383 62.300 0.064 0.000 0.874 248 V CB 1.836 33.664 31.823 0.010 0.000 1.002 248 V HN 0.527 nan 8.190 nan 0.000 0.424 249 V N 1.931 121.872 119.914 0.045 0.000 3.287 249 V HA 0.660 4.780 4.120 0.001 0.000 0.306 249 V C 1.286 177.406 176.094 0.044 0.000 1.103 249 V CA 0.707 63.032 62.300 0.041 0.000 1.159 249 V CB 0.303 32.143 31.823 0.030 0.000 1.036 249 V HN 2.012 nan 8.190 nan 0.000 0.487 250 G N 1.323 110.155 108.800 0.053 0.000 2.198 250 G HA2 -0.021 3.939 3.960 0.001 0.000 0.257 250 G HA3 -0.021 3.939 3.960 0.001 0.000 0.257 250 G C 0.462 175.406 174.900 0.073 0.000 1.042 250 G CA 0.252 45.387 45.100 0.058 0.000 0.791 250 G HN 1.817 nan 8.290 nan 0.000 0.502 251 G N -1.224 107.638 108.800 0.103 0.000 2.563 251 G HA2 0.648 4.608 3.960 0.001 0.000 0.283 251 G HA3 0.648 4.608 3.960 0.001 0.000 0.283 251 G C 0.568 175.551 174.900 0.139 0.000 1.309 251 G CA -0.958 44.212 45.100 0.118 0.000 1.022 251 G HN 0.665 nan 8.290 nan 0.000 0.501 252 L N 0.399 121.698 121.223 0.127 0.000 2.467 252 L HA 0.253 4.593 4.340 0.001 0.000 0.270 252 L C 1.285 178.219 176.870 0.108 0.000 1.205 252 L CA -0.407 54.489 54.840 0.095 0.000 0.828 252 L CB 0.959 43.065 42.059 0.077 0.000 1.101 252 L HN 0.645 nan 8.230 nan 0.000 0.479 253 S N 0.665 116.364 115.700 -0.002 0.000 2.669 253 S HA 0.104 4.574 4.470 0.001 0.000 0.270 253 S C 0.774 175.075 174.600 -0.499 0.000 1.225 253 S CA -0.522 57.523 58.200 -0.258 0.000 0.991 253 S CB 0.648 63.769 63.200 -0.132 0.000 0.987 253 S HN 0.559 nan 8.310 nan 0.000 0.552 254 Y N 1.623 121.141 120.300 -1.303 0.000 2.128 254 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 254 Y C 2.518 178.227 175.900 -0.318 0.000 1.154 254 Y CA 1.914 59.561 58.100 -0.755 0.000 1.149 254 Y CB -0.446 37.569 38.460 -0.742 0.000 0.976 254 Y HN 0.714 nan 8.280 nan 0.000 0.505 255 R N 0.254 120.591 120.500 -0.272 0.000 2.080 255 R HA -0.196 4.145 4.340 0.001 0.000 0.236 255 R C 2.238 178.451 176.300 -0.145 0.000 1.137 255 R CA 2.138 58.118 56.100 -0.200 0.000 0.943 255 R CB -0.408 29.840 30.300 -0.086 0.000 0.846 255 R HN 0.498 nan 8.270 nan 0.000 0.431 256 E N -0.550 119.585 120.200 -0.109 0.000 2.118 256 E HA -0.163 4.187 4.350 0.001 0.000 0.195 256 E C 2.080 178.693 176.600 0.022 0.000 0.992 256 E CA 1.111 57.493 56.400 -0.029 0.000 0.804 256 E CB -0.224 29.455 29.700 -0.035 0.000 0.741 256 E HN 0.532 nan 8.360 nan 0.000 0.458 257 G N 1.449 110.233 108.800 -0.027 0.000 2.421 257 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 257 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 257 G C 1.583 176.486 174.900 0.005 0.000 1.171 257 G CA 0.426 45.573 45.100 0.078 0.000 0.775 257 G HN 0.092 nan 8.290 nan 0.000 0.543 258 L N -1.028 120.087 121.223 -0.179 0.000 2.201 258 L HA -0.023 4.318 4.340 0.001 0.000 0.212 258 L C 2.543 179.380 176.870 -0.056 0.000 1.105 258 L CA 0.740 55.467 54.840 -0.188 0.000 0.775 258 L CB -0.356 41.493 42.059 -0.349 0.000 0.913 258 L HN 0.266 nan 8.230 nan 0.000 0.440 259 Y N 0.847 121.081 120.300 -0.109 0.000 2.145 259 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 259 Y C 2.398 178.285 175.900 -0.022 0.000 1.145 259 Y CA 1.419 59.482 58.100 -0.062 0.000 1.148 259 Y CB -0.156 38.261 38.460 -0.071 0.000 0.981 259 Y HN -0.016 nan 8.280 nan 0.000 0.507 260 I N -0.282 120.310 120.570 0.037 0.000 2.118 260 I HA -0.417 3.754 4.170 0.001 0.000 0.241 260 I C 2.418 178.533 176.117 -0.003 0.000 1.070 260 I CA 2.289 63.590 61.300 0.002 0.000 1.327 260 I CB -0.874 37.170 38.000 0.073 0.000 1.034 260 I HN 0.381 nan 8.210 nan 0.000 0.405 261 T N -2.143 112.427 114.554 0.026 0.000 2.867 261 T HA -0.135 4.215 4.350 0.001 0.000 0.268 261 T C 1.611 176.299 174.700 -0.020 0.000 1.057 261 T CA 1.087 63.191 62.100 0.007 0.000 1.136 261 T CB -0.379 68.472 68.868 -0.028 0.000 0.874 261 T HN 0.414 nan 8.240 nan 0.000 0.466 262 E N 0.733 120.888 120.200 -0.075 0.000 2.106 262 E HA -0.095 4.255 4.350 0.001 0.000 0.192 262 E C 2.498 179.075 176.600 -0.039 0.000 0.984 262 E CA 0.894 57.258 56.400 -0.060 0.000 0.806 262 E CB 0.013 29.638 29.700 -0.125 0.000 0.750 262 E HN 0.469 nan 8.360 nan 0.000 0.458 263 E N 0.571 120.675 120.200 -0.160 0.000 2.107 263 E HA -0.109 4.242 4.350 0.001 0.000 0.191 263 E C 2.115 178.800 176.600 0.141 0.000 0.982 263 E CA 0.625 56.994 56.400 -0.052 0.000 0.809 263 E CB -0.033 29.584 29.700 -0.140 0.000 0.756 263 E HN 0.344 nan 8.360 nan 0.000 0.459 264 I N 0.411 121.077 120.570 0.160 0.000 2.394 264 I HA -0.265 3.905 4.170 0.001 0.000 0.251 264 I C 2.419 178.530 176.117 -0.011 0.000 1.136 264 I CA 0.799 62.186 61.300 0.145 0.000 1.425 264 I CB -0.249 37.830 38.000 0.132 0.000 1.079 264 I HN 0.073 nan 8.210 nan 0.000 0.425 265 Y N 2.189 122.441 120.300 -0.080 0.000 2.181 265 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 265 Y C 2.354 178.218 175.900 -0.060 0.000 1.146 265 Y CA 1.615 59.663 58.100 -0.087 0.000 1.164 265 Y CB -0.257 38.156 38.460 -0.079 0.000 0.982 265 Y HN -0.048 nan 8.280 nan 0.000 0.515 266 K N -0.434 119.814 120.400 -0.253 0.000 2.147 266 K HA -0.155 4.165 4.320 0.001 0.000 0.205 266 K C 2.092 178.499 176.600 -0.321 0.000 1.049 266 K CA 1.829 57.935 56.287 -0.302 0.000 0.936 266 K CB -0.412 32.037 32.500 -0.084 0.000 0.722 266 K HN 0.585 nan 8.250 nan 0.000 0.446 267 T N -2.394 111.969 114.554 -0.319 0.000 2.929 267 T HA -0.053 4.298 4.350 0.001 0.000 0.271 267 T C 1.645 176.178 174.700 -0.278 0.000 1.085 267 T CA 1.087 62.978 62.100 -0.348 0.000 1.125 267 T CB -0.416 68.155 68.868 -0.496 0.000 0.874 267 T HN 0.386 nan 8.240 nan 0.000 0.494 268 G N 1.125 109.741 108.800 -0.306 0.000 2.168 268 G HA2 -0.250 3.711 3.960 0.001 0.000 0.263 268 G HA3 -0.250 3.711 3.960 0.001 0.000 0.263 268 G C 0.638 175.458 174.900 -0.133 0.000 0.977 268 G CA 0.537 45.501 45.100 -0.226 0.000 0.659 268 G HN 0.603 nan 8.290 nan 0.000 0.533 269 L N -0.364 120.772 121.223 -0.146 0.000 2.607 269 L HA 0.390 4.731 4.340 0.001 0.000 0.228 269 L C 1.290 178.129 176.870 -0.052 0.000 1.123 269 L CA -0.576 54.213 54.840 -0.086 0.000 0.890 269 L CB 0.129 42.125 42.059 -0.106 0.000 1.103 269 L HN 0.271 nan 8.230 nan 0.000 0.468 270 L N -0.053 121.125 121.223 -0.076 0.000 2.584 270 L HA -0.059 4.281 4.340 0.001 0.000 0.272 270 L C 1.083 177.924 176.870 -0.049 0.000 1.195 270 L CA 0.891 55.688 54.840 -0.071 0.000 0.920 270 L CB 0.997 42.967 42.059 -0.147 0.000 1.173 270 L HN -0.024 nan 8.230 nan 0.000 0.489 271 S N 2.569 118.254 115.700 -0.025 0.000 2.593 271 S HA 0.492 4.963 4.470 0.001 0.000 0.235 271 S C 0.364 174.796 174.600 -0.281 0.000 1.059 271 S CA 0.271 58.425 58.200 -0.076 0.000 0.953 271 S CB 0.105 63.327 63.200 0.038 0.000 0.897 271 S HN 0.914 nan 8.310 nan 0.000 0.507 272 G N 0.993 109.648 108.800 -0.242 0.000 2.706 272 G HA2 0.636 4.596 3.960 0.001 0.000 0.297 272 G HA3 0.636 4.596 3.960 0.001 0.000 0.297 272 G C -2.127 172.459 174.900 -0.523 0.000 1.403 272 G CA -0.445 44.379 45.100 -0.460 0.000 0.954 272 G HN 0.309 nan 8.290 nan 0.000 0.500 273 L N 0.911 121.892 121.223 -0.403 0.000 2.466 273 L HA 0.612 4.952 4.340 0.001 0.000 0.258 273 L C -1.686 175.105 176.870 -0.131 0.000 0.973 273 L CA -0.877 53.803 54.840 -0.267 0.000 0.826 273 L CB 2.655 44.670 42.059 -0.073 0.000 1.372 273 L HN 0.491 nan 8.230 nan 0.000 0.409 274 D N 4.882 125.248 120.400 -0.057 0.000 2.896 274 D HA 0.453 5.093 4.640 0.001 0.000 0.241 274 D C -0.730 175.576 176.300 0.009 0.000 1.188 274 D CA -0.223 53.789 54.000 0.020 0.000 0.879 274 D CB 3.050 43.902 40.800 0.087 0.000 1.553 274 D HN 0.208 nan 8.370 nan 0.000 0.515 275 I N 3.001 123.570 120.570 -0.001 0.000 2.502 275 I HA 0.240 4.410 4.170 0.001 0.000 0.276 275 I C -0.220 175.882 176.117 -0.024 0.000 1.057 275 I CA -0.392 60.895 61.300 -0.022 0.000 1.163 275 I CB 0.541 38.517 38.000 -0.039 0.000 1.288 275 I HN 0.179 nan 8.210 nan 0.000 0.479 276 M N 4.063 123.620 119.600 -0.073 0.000 2.706 276 M HA 0.482 4.962 4.480 0.001 0.000 0.304 276 M C 0.862 177.149 176.300 -0.022 0.000 1.217 276 M CA -0.356 54.893 55.300 -0.084 0.000 0.922 276 M CB 0.973 33.398 32.600 -0.291 0.000 1.637 276 M HN 0.294 nan 8.290 nan 0.000 0.492 277 E N -1.208 119.017 120.200 0.042 0.000 3.496 277 E HA -0.121 4.229 4.350 0.001 0.000 0.300 277 E C -0.780 175.875 176.600 0.092 0.000 0.877 277 E CA 0.338 56.798 56.400 0.100 0.000 1.050 277 E CB -2.220 27.559 29.700 0.132 0.000 1.532 277 E HN 0.527 nan 8.360 nan 0.000 0.447 278 V N 2.304 122.259 119.914 0.069 0.000 2.415 278 V HA 0.101 4.222 4.120 0.001 0.000 0.267 278 V C 0.821 176.952 176.094 0.062 0.000 1.042 278 V CA -0.032 62.305 62.300 0.062 0.000 1.000 278 V CB 0.884 32.734 31.823 0.044 0.000 1.015 278 V HN 0.131 nan 8.190 nan 0.000 0.478 279 N N 7.668 126.405 118.700 0.062 0.000 2.707 279 N HA 0.336 5.077 4.740 0.001 0.000 0.235 279 N C -1.881 173.655 175.510 0.042 0.000 1.028 279 N CA -2.142 50.939 53.050 0.053 0.000 0.906 279 N CB 2.046 40.566 38.487 0.055 0.000 1.131 279 N HN 0.203 nan 8.380 nan 0.000 0.509 280 P HA -0.132 nan 4.420 nan 0.000 0.219 280 P C 1.036 178.351 177.300 0.024 0.000 1.144 280 P CA 1.493 64.611 63.100 0.029 0.000 0.806 280 P CB 0.208 31.924 31.700 0.027 0.000 0.771 281 T N -4.806 109.762 114.554 0.024 0.000 3.081 281 T HA 0.091 4.442 4.350 0.001 0.000 0.255 281 T C 1.427 176.139 174.700 0.020 0.000 1.113 281 T CA 0.259 62.370 62.100 0.019 0.000 1.082 281 T CB -0.766 68.111 68.868 0.016 0.000 0.939 281 T HN 0.057 nan 8.240 nan 0.000 0.506 282 L N 1.345 122.584 121.223 0.026 0.000 2.591 282 L HA 0.315 4.655 4.340 0.001 0.000 0.228 282 L C 1.431 178.316 176.870 0.026 0.000 1.133 282 L CA -0.226 54.630 54.840 0.028 0.000 0.880 282 L CB -0.591 41.492 42.059 0.039 0.000 1.033 282 L HN 0.390 nan 8.230 nan 0.000 0.450 283 G N 0.178 108.991 108.800 0.022 0.000 2.372 283 G HA2 0.095 4.056 3.960 0.001 0.000 0.286 283 G HA3 0.095 4.056 3.960 0.001 0.000 0.286 283 G C 0.756 175.663 174.900 0.012 0.000 1.153 283 G CA -0.352 44.758 45.100 0.017 0.000 0.985 283 G HN 0.181 nan 8.290 nan 0.000 0.429 284 K N 0.501 120.906 120.400 0.009 0.000 2.281 284 K HA -0.063 4.258 4.320 0.001 0.000 0.203 284 K C 1.267 177.869 176.600 0.003 0.000 1.046 284 K CA 1.431 57.721 56.287 0.006 0.000 0.938 284 K CB 0.002 32.504 32.500 0.003 0.000 0.737 284 K HN 0.682 nan 8.250 nan 0.000 0.458 285 T N -4.561 109.994 114.554 0.002 0.000 2.923 285 T HA 0.244 4.595 4.350 0.001 0.000 0.311 285 T C -2.629 172.071 174.700 0.001 0.000 1.183 285 T CA -1.974 60.126 62.100 -0.000 0.000 1.020 285 T CB 2.084 70.949 68.868 -0.004 0.000 1.165 285 T HN -0.332 nan 8.240 nan 0.000 0.482 286 P HA -0.191 nan 4.420 nan 0.000 0.217 286 P C 1.442 178.743 177.300 0.001 0.000 1.151 286 P CA 1.660 64.761 63.100 0.002 0.000 0.849 286 P CB 0.146 31.847 31.700 0.002 0.000 0.787 287 E N 0.732 120.930 120.200 -0.003 0.000 2.110 287 E HA -0.232 4.118 4.350 0.001 0.000 0.193 287 E C 1.739 178.334 176.600 -0.007 0.000 0.988 287 E CA 1.608 58.004 56.400 -0.007 0.000 0.804 287 E CB -1.109 28.584 29.700 -0.012 0.000 0.745 287 E HN 0.281 nan 8.360 nan 0.000 0.458 288 E N 0.022 120.219 120.200 -0.005 0.000 2.204 288 E HA -0.118 4.232 4.350 0.001 0.000 0.195 288 E C 2.096 178.702 176.600 0.009 0.000 0.990 288 E CA 1.283 57.682 56.400 -0.002 0.000 0.821 288 E CB 0.114 29.813 29.700 -0.001 0.000 0.750 288 E HN 0.252 nan 8.360 nan 0.000 0.477 289 V N 0.676 120.597 119.914 0.010 0.000 2.446 289 V HA -0.151 3.970 4.120 0.001 0.000 0.244 289 V C 2.299 178.403 176.094 0.015 0.000 1.039 289 V CA 1.666 63.976 62.300 0.017 0.000 1.045 289 V CB -0.413 31.420 31.823 0.016 0.000 0.681 289 V HN 0.240 nan 8.190 nan 0.000 0.459 290 T N -0.292 114.267 114.554 0.009 0.000 2.746 290 T HA -0.220 4.130 4.350 0.001 0.000 0.267 290 T C 2.076 176.779 174.700 0.005 0.000 1.039 290 T CA 1.762 63.865 62.100 0.006 0.000 1.142 290 T CB -0.220 68.648 68.868 0.001 0.000 0.866 290 T HN 0.333 nan 8.240 nan 0.000 0.444 291 R N 0.310 120.811 120.500 0.002 0.000 2.080 291 R HA -0.130 4.211 4.340 0.001 0.000 0.236 291 R C 2.482 178.796 176.300 0.023 0.000 1.137 291 R CA 1.954 58.053 56.100 -0.001 0.000 0.943 291 R CB -0.581 29.714 30.300 -0.008 0.000 0.846 291 R HN 0.328 nan 8.270 nan 0.000 0.431 292 T N 0.484 115.059 114.554 0.035 0.000 2.674 292 T HA -0.118 4.232 4.350 0.001 0.000 0.265 292 T C 1.902 176.628 174.700 0.043 0.000 1.039 292 T CA 1.543 63.675 62.100 0.054 0.000 1.150 292 T CB -0.282 68.618 68.868 0.053 0.000 0.864 292 T HN 0.038 nan 8.240 nan 0.000 0.427 293 V N 2.592 122.524 119.914 0.030 0.000 2.287 293 V HA -0.203 3.918 4.120 0.001 0.000 0.248 293 V C 2.483 178.591 176.094 0.023 0.000 1.053 293 V CA 1.642 63.956 62.300 0.023 0.000 1.027 293 V CB -0.680 31.154 31.823 0.020 0.000 0.646 293 V HN 0.439 nan 8.190 nan 0.000 0.447 294 N N -0.176 118.538 118.700 0.023 0.000 2.166 294 N HA -0.144 4.597 4.740 0.001 0.000 0.186 294 N C 1.924 177.468 175.510 0.056 0.000 1.019 294 N CA 1.916 54.983 53.050 0.028 0.000 0.856 294 N CB -0.586 37.908 38.487 0.012 0.000 0.993 294 N HN 0.428 nan 8.380 nan 0.000 0.426 295 T N 0.720 115.317 114.554 0.072 0.000 2.777 295 T HA 0.018 4.368 4.350 0.001 0.000 0.266 295 T C 1.894 176.629 174.700 0.058 0.000 1.040 295 T CA 1.192 63.386 62.100 0.157 0.000 1.141 295 T CB -0.210 68.769 68.868 0.185 0.000 0.868 295 T HN 0.329 nan 8.240 nan 0.000 0.444 296 A N 0.788 123.607 122.820 -0.002 0.000 1.902 296 A HA -0.042 4.279 4.320 0.001 0.000 0.217 296 A C 2.523 180.068 177.584 -0.065 0.000 1.181 296 A CA 1.327 53.315 52.037 -0.082 0.000 0.623 296 A CB -0.948 18.022 19.000 -0.050 0.000 0.818 296 A HN 0.363 nan 8.150 nan 0.000 0.443 297 V N -0.099 119.808 119.914 -0.011 0.000 2.343 297 V HA -0.247 3.873 4.120 0.001 0.000 0.247 297 V C 3.046 179.146 176.094 0.009 0.000 1.051 297 V CA 1.879 64.182 62.300 0.005 0.000 1.036 297 V CB -1.244 30.591 31.823 0.019 0.000 0.654 297 V HN 0.619 nan 8.190 nan 0.000 0.451 298 A N -0.122 122.715 122.820 0.028 0.000 1.877 298 A HA -0.175 4.145 4.320 0.001 0.000 0.216 298 A C 2.218 179.778 177.584 -0.040 0.000 1.186 298 A CA 1.891 53.951 52.037 0.037 0.000 0.620 298 A CB -0.564 18.529 19.000 0.156 0.000 0.822 298 A HN 0.500 nan 8.150 nan 0.000 0.443 299 L N -0.756 120.404 121.223 -0.104 0.000 2.046 299 L HA -0.167 4.173 4.340 0.001 0.000 0.208 299 L C 2.803 179.589 176.870 -0.140 0.000 1.077 299 L CA 1.770 56.491 54.840 -0.199 0.000 0.747 299 L CB -0.892 40.911 42.059 -0.426 0.000 0.896 299 L HN 0.358 nan 8.230 nan 0.000 0.432 300 T N 0.177 114.682 114.554 -0.081 0.000 2.746 300 T HA -0.147 4.203 4.350 0.001 0.000 0.267 300 T C 1.960 176.749 174.700 0.149 0.000 1.039 300 T CA 1.188 63.309 62.100 0.036 0.000 1.142 300 T CB -0.235 68.682 68.868 0.081 0.000 0.866 300 T HN 0.190 nan 8.240 nan 0.000 0.444 301 L N 0.788 122.069 121.223 0.096 0.000 2.141 301 L HA -0.062 4.279 4.340 0.001 0.000 0.209 301 L C 2.841 179.730 176.870 0.032 0.000 1.094 301 L CA 0.884 55.792 54.840 0.112 0.000 0.763 301 L CB -0.497 41.591 42.059 0.048 0.000 0.908 301 L HN 0.272 nan 8.230 nan 0.000 0.437 302 S N -1.026 114.647 115.700 -0.046 0.000 2.402 302 S HA -0.183 4.287 4.470 0.001 0.000 0.229 302 S C 2.104 176.621 174.600 -0.139 0.000 1.021 302 S CA 1.107 59.240 58.200 -0.111 0.000 0.974 302 S CB -0.267 62.865 63.200 -0.112 0.000 0.800 302 S HN 0.513 nan 8.310 nan 0.000 0.484 303 C N 0.628 119.823 119.300 -0.175 0.000 2.419 303 C HA 0.100 4.560 4.460 0.001 0.000 0.283 303 C C 1.284 176.014 174.990 -0.434 0.000 1.373 303 C CA 0.346 59.154 59.018 -0.350 0.000 1.781 303 C CB -1.621 25.744 27.740 -0.625 0.000 1.886 303 C HN 0.636 nan 8.230 nan 0.000 0.520 304 F N -0.048 119.959 119.950 0.095 0.000 2.772 304 F HA 0.433 4.961 4.527 0.001 0.000 0.302 304 F C 1.501 177.234 175.800 -0.112 0.000 1.136 304 F CA 0.588 58.751 58.000 0.272 0.000 1.322 304 F CB -0.195 38.985 39.000 0.300 0.000 0.967 304 F HN 0.261 nan 8.300 nan 0.000 0.513 305 G N -0.639 107.650 108.800 -0.852 0.000 2.436 305 G HA2 -0.237 3.724 3.960 0.001 0.000 0.204 305 G HA3 -0.237 3.724 3.960 0.001 0.000 0.204 305 G C 0.441 174.971 174.900 -0.618 0.000 1.026 305 G CA -0.324 44.027 45.100 -1.248 0.000 0.658 305 G HN 0.144 nan 8.290 nan 0.000 0.499 306 T N 3.273 117.638 114.554 -0.314 0.000 2.792 306 T HA 0.393 4.743 4.350 0.001 0.000 0.286 306 T C 0.228 174.825 174.700 -0.172 0.000 0.970 306 T CA 0.776 62.769 62.100 -0.177 0.000 1.187 306 T CB 0.659 69.473 68.868 -0.089 0.000 0.915 306 T HN 0.403 nan 8.240 nan 0.000 0.529 307 K N 2.827 123.151 120.400 -0.127 0.000 2.182 307 K HA 0.339 4.659 4.320 0.001 0.000 0.262 307 K C 1.132 177.708 176.600 -0.039 0.000 0.957 307 K CA -0.903 55.336 56.287 -0.079 0.000 0.842 307 K CB 1.660 34.127 32.500 -0.055 0.000 1.099 307 K HN 0.412 nan 8.250 nan 0.000 0.438 308 R N 1.324 121.811 120.500 -0.023 0.000 2.237 308 R HA -0.157 4.184 4.340 0.001 0.000 0.219 308 R C 1.465 177.769 176.300 0.007 0.000 1.080 308 R CA 1.472 57.570 56.100 -0.003 0.000 0.995 308 R CB 0.060 30.362 30.300 0.005 0.000 0.875 308 R HN 0.699 nan 8.270 nan 0.000 0.462 309 E N -0.180 120.024 120.200 0.006 0.000 2.427 309 E HA 0.087 4.437 4.350 0.001 0.000 0.196 309 E C 0.596 177.199 176.600 0.005 0.000 1.028 309 E CA 0.428 56.835 56.400 0.011 0.000 0.864 309 E CB 0.316 30.027 29.700 0.018 0.000 0.813 309 E HN 0.201 nan 8.360 nan 0.000 0.514 310 G N 0.129 108.927 108.800 -0.003 0.000 2.479 310 G HA2 -0.088 3.872 3.960 0.001 0.000 0.686 310 G HA3 -0.088 3.872 3.960 0.001 0.000 0.686 310 G C -1.569 173.326 174.900 -0.009 0.000 1.295 310 G CA -0.462 44.636 45.100 -0.004 0.000 0.922 310 G HN 0.157 nan 8.290 nan 0.000 0.582 311 N N 0.309 119.006 118.700 -0.006 0.000 2.331 311 N HA 0.585 5.326 4.740 0.001 0.000 0.280 311 N C -1.179 174.341 175.510 0.017 0.000 1.155 311 N CA -0.499 52.535 53.050 -0.027 0.000 0.822 311 N CB 2.095 40.546 38.487 -0.060 0.000 1.619 311 N HN 0.997 nan 8.380 nan 0.000 0.476 312 H N -1.078 117.945 119.070 -0.079 0.000 2.974 312 H HA 0.379 4.936 4.556 0.001 0.000 0.366 312 H C -1.200 174.141 175.328 0.021 0.000 1.155 312 H CA -0.630 55.359 56.048 -0.098 0.000 1.186 312 H CB 1.868 31.417 29.762 -0.354 0.000 1.799 312 H HN 0.262 nan 8.280 nan 0.000 0.541 313 K N 3.024 123.549 120.400 0.207 0.000 2.350 313 K HA 0.228 4.549 4.320 0.001 0.000 0.279 313 K C -2.362 174.333 176.600 0.158 0.000 1.027 313 K CA -1.357 55.003 56.287 0.122 0.000 0.969 313 K CB 0.533 33.127 32.500 0.157 0.000 0.954 313 K HN 0.400 nan 8.250 nan 0.000 0.474 314 P HA -0.020 nan 4.420 nan 0.000 0.269 314 P C -0.770 176.589 177.300 0.098 0.000 1.215 314 P CA 0.230 63.359 63.100 0.049 0.000 0.780 314 P CB 0.495 32.189 31.700 -0.009 0.000 0.898 315 E N -2.315 117.947 120.200 0.105 0.000 3.547 315 E HA -0.190 4.160 4.350 0.001 0.000 0.300 315 E C -0.564 176.093 176.600 0.094 0.000 0.857 315 E CA 1.065 57.514 56.400 0.083 0.000 1.039 315 E CB -1.792 27.936 29.700 0.046 0.000 1.524 315 E HN 0.460 nan 8.360 nan 0.000 0.457 316 T N 0.926 115.579 114.554 0.165 0.000 2.758 316 T HA 0.282 4.633 4.350 0.001 0.000 0.285 316 T C -0.538 174.302 174.700 0.234 0.000 0.981 316 T CA -0.601 61.578 62.100 0.133 0.000 0.965 316 T CB 1.241 70.159 68.868 0.084 0.000 0.927 316 T HN 0.095 nan 8.240 nan 0.000 0.448 317 D N 2.048 122.517 120.400 0.114 0.000 2.441 317 D HA 0.171 4.812 4.640 0.001 0.000 0.221 317 D C 0.173 176.551 176.300 0.130 0.000 1.156 317 D CA -0.463 53.619 54.000 0.137 0.000 0.896 317 D CB 0.223 41.060 40.800 0.062 0.000 1.028 317 D HN 0.443 nan 8.370 nan 0.000 0.509 318 Y N 2.391 122.679 120.300 -0.020 0.000 2.680 318 Y HA 0.123 4.673 4.550 0.001 0.000 0.303 318 Y C 0.600 176.487 175.900 -0.021 0.000 1.166 318 Y CA 0.280 58.368 58.100 -0.020 0.000 1.344 318 Y CB -0.289 38.152 38.460 -0.033 0.000 1.002 318 Y HN 0.365 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.293 121.223 0.116 0.000 2.949 319 L HA 0.000 4.340 4.340 0.001 0.000 0.249 319 L CA 0.000 54.875 54.840 0.058 0.000 0.813 319 L CB 0.000 42.082 42.059 0.039 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502