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 4rla_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI 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 0.000 176.663 176.600 0.105 0.000 0.988 6 K CA 0.000 56.319 56.287 0.054 0.000 0.838 6 K CB 0.000 32.577 32.500 0.129 0.000 1.064 7 P HA 0.374 nan 4.420 nan 0.000 0.276 7 P C -0.696 176.633 177.300 0.048 0.000 1.244 7 P CA -0.372 62.765 63.100 0.062 0.000 0.801 7 P CB 0.952 32.670 31.700 0.030 0.000 1.006 8 I N 0.741 121.296 120.570 -0.026 0.000 2.493 8 I HA 0.326 4.490 4.170 -0.010 0.000 0.298 8 I C 0.290 176.362 176.117 -0.075 0.000 0.998 8 I CA -0.640 60.583 61.300 -0.127 0.000 1.137 8 I CB 1.848 39.620 38.000 -0.380 0.000 1.310 8 I HN 0.338 nan 8.210 nan 0.000 0.445 9 E N 5.704 125.873 120.200 -0.051 0.000 2.235 9 E HA 0.429 4.773 4.350 -0.010 0.000 0.252 9 E C -1.354 175.238 176.600 -0.013 0.000 0.886 9 E CA -0.556 55.838 56.400 -0.010 0.000 0.767 9 E CB 0.897 30.608 29.700 0.018 0.000 1.205 9 E HN 0.320 nan 8.360 nan 0.000 0.421 10 I N 5.205 125.771 120.570 -0.006 0.000 2.496 10 I HA 0.255 4.419 4.170 -0.010 0.000 0.285 10 I C -0.194 175.941 176.117 0.030 0.000 1.080 10 I CA 0.143 61.445 61.300 0.002 0.000 1.404 10 I CB 0.736 38.736 38.000 -0.000 0.000 1.403 10 I HN 0.554 nan 8.210 nan 0.000 0.539 11 I N 5.404 125.980 120.570 0.011 0.000 2.478 11 I HA 0.452 4.616 4.170 -0.010 0.000 0.287 11 I C 0.372 176.505 176.117 0.027 0.000 1.042 11 I CA -0.562 60.731 61.300 -0.012 0.000 1.067 11 I CB 1.849 39.790 38.000 -0.099 0.000 1.233 11 I HN 0.643 nan 8.210 nan 0.000 0.431 12 G N 4.240 113.069 108.800 0.048 0.000 2.338 12 G HA2 0.606 4.560 3.960 -0.010 0.000 0.298 12 G HA3 0.606 4.560 3.960 -0.010 0.000 0.298 12 G C -0.297 174.678 174.900 0.126 0.000 1.140 12 G CA -0.391 44.756 45.100 0.079 0.000 0.860 12 G HN 0.750 nan 8.290 nan 0.000 0.470 13 A N 4.822 127.761 122.820 0.199 0.000 2.938 13 A HA 0.619 4.933 4.320 -0.010 0.000 0.344 13 A C -2.126 175.695 177.584 0.395 0.000 1.142 13 A CA -1.367 50.897 52.037 0.379 0.000 0.841 13 A CB 1.017 20.189 19.000 0.286 0.000 1.083 13 A HN 0.470 nan 8.150 nan 0.000 0.479 14 P HA 0.190 nan 4.420 nan 0.000 0.230 14 P C -0.968 176.582 177.300 0.416 0.000 1.791 14 P CA 0.277 63.579 63.100 0.337 0.000 1.020 14 P CB -0.473 31.383 31.700 0.259 0.000 1.977 15 F N 1.896 121.880 119.950 0.057 0.000 2.546 15 F HA 0.429 4.950 4.527 -0.010 0.000 0.320 15 F C 0.867 176.631 175.800 -0.060 0.000 1.076 15 F CA -0.640 57.286 58.000 -0.123 0.000 0.928 15 F CB 2.270 40.989 39.000 -0.469 0.000 1.189 15 F HN 0.056 nan 8.300 nan 0.000 0.465 16 S N 1.381 116.670 115.700 -0.685 0.000 2.820 16 S HA 0.164 4.628 4.470 -0.010 0.000 0.265 16 S C 0.809 175.048 174.600 -0.602 0.000 1.043 16 S CA -0.390 57.531 58.200 -0.465 0.000 1.245 16 S CB -0.003 63.058 63.200 -0.231 0.000 1.187 16 S HN 0.502 nan 8.310 nan 0.000 0.673 17 K N 2.336 122.056 120.400 -1.133 0.000 2.574 17 K HA 0.235 4.549 4.320 -0.010 0.000 0.193 17 K C 1.598 178.011 176.600 -0.312 0.000 1.035 17 K CA 0.766 56.665 56.287 -0.646 0.000 0.982 17 K CB -0.817 31.334 32.500 -0.582 0.000 0.795 17 K HN 0.579 nan 8.250 nan 0.000 0.491 18 G N 0.145 108.788 108.800 -0.261 0.000 2.920 18 G HA2 -0.078 3.876 3.960 -0.010 0.000 0.208 18 G HA3 -0.078 3.876 3.960 -0.010 0.000 0.208 18 G C -0.063 174.683 174.900 -0.256 0.000 1.159 18 G CA -0.016 45.031 45.100 -0.088 0.000 0.784 18 G HN 0.420 nan 8.290 nan 0.000 0.535 19 Q N -1.219 118.394 119.800 -0.313 0.000 2.482 19 Q HA 0.386 4.720 4.340 -0.010 0.000 0.286 19 Q C -2.551 173.308 176.000 -0.235 0.000 1.007 19 Q CA -1.855 53.694 55.803 -0.424 0.000 0.801 19 Q CB 1.834 30.275 28.738 -0.495 0.000 1.455 19 Q HN -0.070 nan 8.270 nan 0.000 0.398 20 P HA -0.241 nan 4.420 nan 0.000 0.205 20 P C -0.296 176.951 177.300 -0.089 0.000 1.164 20 P CA 1.536 64.572 63.100 -0.108 0.000 0.938 20 P CB -0.095 31.560 31.700 -0.076 0.000 0.777 21 R N 0.580 121.039 120.500 -0.068 0.000 2.490 21 R HA 0.576 4.910 4.340 -0.010 0.000 0.280 21 R C 0.879 177.144 176.300 -0.057 0.000 1.077 21 R CA -0.260 55.810 56.100 -0.050 0.000 1.065 21 R CB -0.840 29.444 30.300 -0.026 0.000 1.003 21 R HN 0.160 nan 8.270 nan 0.000 0.470 22 G N -0.756 108.013 108.800 -0.051 0.000 2.588 22 G HA2 0.438 4.392 3.960 -0.010 0.000 0.278 22 G HA3 0.438 4.392 3.960 -0.010 0.000 0.278 22 G C 0.534 175.419 174.900 -0.025 0.000 1.307 22 G CA -0.487 44.582 45.100 -0.052 0.000 1.016 22 G HN 0.873 nan 8.290 nan 0.000 0.503 23 G N -2.709 106.082 108.800 -0.015 0.000 3.033 23 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.196 23 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.196 23 G C 1.369 176.277 174.900 0.014 0.000 1.078 23 G CA 0.881 45.983 45.100 0.004 0.000 0.805 23 G HN 1.285 nan 8.290 nan 0.000 0.472 24 V N 3.200 123.119 119.914 0.008 0.000 2.469 24 V HA -0.135 3.979 4.120 -0.010 0.000 0.251 24 V C 2.720 178.839 176.094 0.042 0.000 1.064 24 V CA 2.617 64.933 62.300 0.025 0.000 1.066 24 V CB -0.673 31.162 31.823 0.020 0.000 0.667 24 V HN 0.735 nan 8.190 nan 0.000 0.461 25 E N 1.884 122.104 120.200 0.033 0.000 2.333 25 E HA -0.252 4.092 4.350 -0.010 0.000 0.198 25 E C 1.695 178.344 176.600 0.081 0.000 1.007 25 E CA 1.324 57.769 56.400 0.076 0.000 0.845 25 E CB -0.352 29.391 29.700 0.071 0.000 0.766 25 E HN 0.668 nan 8.360 nan 0.000 0.507 26 K N 0.512 120.945 120.400 0.056 0.000 2.426 26 K HA 0.128 4.442 4.320 -0.010 0.000 0.193 26 K C 2.006 178.637 176.600 0.051 0.000 1.028 26 K CA 0.405 56.722 56.287 0.051 0.000 1.047 26 K CB 0.136 32.659 32.500 0.038 0.000 0.821 26 K HN 0.223 nan 8.250 nan 0.000 0.513 27 G N 3.550 112.384 108.800 0.056 0.000 2.586 27 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.218 27 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.218 27 G C -0.707 174.224 174.900 0.052 0.000 1.216 27 G CA 0.838 45.970 45.100 0.053 0.000 0.786 27 G HN 0.219 nan 8.290 nan 0.000 0.583 28 P HA -0.125 nan 4.420 nan 0.000 0.217 28 P C 1.946 179.272 177.300 0.044 0.000 1.148 28 P CA 2.145 65.279 63.100 0.057 0.000 0.828 28 P CB -0.193 31.552 31.700 0.075 0.000 0.783 29 A N 0.596 123.444 122.820 0.045 0.000 1.873 29 A HA -0.005 4.309 4.320 -0.010 0.000 0.215 29 A C 2.543 180.144 177.584 0.029 0.000 1.186 29 A CA 2.073 54.131 52.037 0.035 0.000 0.616 29 A CB -1.504 17.517 19.000 0.036 0.000 0.823 29 A HN 0.229 nan 8.150 nan 0.000 0.442 30 A N -0.105 122.733 122.820 0.030 0.000 1.902 30 A HA -0.048 4.266 4.320 -0.010 0.000 0.217 30 A C 2.175 179.773 177.584 0.023 0.000 1.181 30 A CA 1.528 53.581 52.037 0.026 0.000 0.623 30 A CB -0.648 18.370 19.000 0.029 0.000 0.818 30 A HN 0.473 nan 8.150 nan 0.000 0.443 31 L N -1.257 119.980 121.223 0.024 0.000 2.046 31 L HA -0.174 4.160 4.340 -0.010 0.000 0.208 31 L C 2.883 179.762 176.870 0.014 0.000 1.077 31 L CA 1.432 56.282 54.840 0.017 0.000 0.747 31 L CB -0.544 41.525 42.059 0.016 0.000 0.896 31 L HN 0.346 nan 8.230 nan 0.000 0.432 32 R N 0.207 120.717 120.500 0.017 0.000 2.075 32 R HA -0.174 4.160 4.340 -0.010 0.000 0.232 32 R C 2.299 178.606 176.300 0.011 0.000 1.126 32 R CA 1.120 57.228 56.100 0.013 0.000 0.963 32 R CB -0.195 30.114 30.300 0.015 0.000 0.858 32 R HN 0.062 nan 8.270 nan 0.000 0.435 33 K N 0.865 121.273 120.400 0.014 0.000 2.280 33 K HA -0.034 4.280 4.320 -0.010 0.000 0.202 33 K C 1.310 177.916 176.600 0.011 0.000 1.047 33 K CA 1.274 57.568 56.287 0.012 0.000 0.942 33 K CB -0.002 32.507 32.500 0.015 0.000 0.739 33 K HN 0.149 nan 8.250 nan 0.000 0.457 34 A N -0.375 122.452 122.820 0.012 0.000 2.302 34 A HA 0.341 4.655 4.320 -0.010 0.000 0.219 34 A C 0.994 178.583 177.584 0.008 0.000 1.243 34 A CA 0.423 52.467 52.037 0.011 0.000 0.856 34 A CB -0.740 18.268 19.000 0.014 0.000 0.893 34 A HN 0.411 nan 8.150 nan 0.000 0.491 35 G N -0.893 107.911 108.800 0.006 0.000 2.225 35 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.264 35 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.264 35 G C 0.605 175.505 174.900 0.001 0.000 1.060 35 G CA 0.495 45.597 45.100 0.003 0.000 0.833 35 G HN 0.801 nan 8.290 nan 0.000 0.498 36 L N 0.159 121.382 121.223 -0.000 0.000 1.961 36 L HA 0.003 4.337 4.340 -0.010 0.000 0.210 36 L C 2.882 179.745 176.870 -0.011 0.000 1.072 36 L CA 2.838 57.675 54.840 -0.005 0.000 0.749 36 L CB -0.789 41.268 42.059 -0.003 0.000 0.889 36 L HN 0.330 nan 8.230 nan 0.000 0.432 37 V N -0.201 119.706 119.914 -0.012 0.000 2.282 37 V HA -0.318 3.796 4.120 -0.010 0.000 0.249 37 V C 2.596 178.679 176.094 -0.019 0.000 1.057 37 V CA 2.022 64.310 62.300 -0.020 0.000 1.032 37 V CB -0.840 30.974 31.823 -0.015 0.000 0.645 37 V HN 0.459 nan 8.190 nan 0.000 0.447 38 E N 0.367 120.561 120.200 -0.010 0.000 2.038 38 E HA -0.206 4.138 4.350 -0.010 0.000 0.195 38 E C 2.247 178.844 176.600 -0.006 0.000 1.000 38 E CA 1.412 57.808 56.400 -0.007 0.000 0.803 38 E CB -0.347 29.351 29.700 -0.002 0.000 0.750 38 E HN 0.547 nan 8.360 nan 0.000 0.448 39 K N 0.124 120.521 120.400 -0.005 0.000 2.152 39 K HA -0.112 4.202 4.320 -0.010 0.000 0.206 39 K C 2.158 178.754 176.600 -0.006 0.000 1.048 39 K CA 0.806 57.091 56.287 -0.002 0.000 0.933 39 K CB -0.178 32.321 32.500 -0.001 0.000 0.721 39 K HN 0.113 nan 8.250 nan 0.000 0.447 40 L N 1.114 122.326 121.223 -0.019 0.000 2.046 40 L HA -0.212 4.122 4.340 -0.010 0.000 0.208 40 L C 2.261 179.115 176.870 -0.027 0.000 1.077 40 L CA 1.382 56.197 54.840 -0.041 0.000 0.747 40 L CB -0.224 41.783 42.059 -0.087 0.000 0.896 40 L HN 0.164 nan 8.230 nan 0.000 0.432 41 K N 0.015 120.403 120.400 -0.020 0.000 2.113 41 K HA -0.237 4.077 4.320 -0.010 0.000 0.208 41 K C 1.636 178.243 176.600 0.011 0.000 1.047 41 K CA 1.550 57.833 56.287 -0.007 0.000 0.928 41 K CB -0.119 32.377 32.500 -0.008 0.000 0.716 41 K HN 0.427 nan 8.250 nan 0.000 0.446 42 E N 0.557 120.765 120.200 0.014 0.000 2.516 42 E HA -0.070 4.274 4.350 -0.010 0.000 0.199 42 E C 0.763 177.387 176.600 0.040 0.000 1.069 42 E CA 0.556 56.970 56.400 0.024 0.000 0.876 42 E CB 0.029 29.742 29.700 0.021 0.000 0.843 42 E HN 0.402 nan 8.360 nan 0.000 0.530 43 T N -1.292 113.297 114.554 0.057 0.000 2.888 43 T HA 0.127 4.471 4.350 -0.010 0.000 0.283 43 T C 0.743 175.517 174.700 0.124 0.000 1.013 43 T CA -0.840 61.322 62.100 0.103 0.000 0.938 43 T CB 0.951 69.908 68.868 0.148 0.000 1.298 43 T HN 0.082 nan 8.240 nan 0.000 0.580 44 E N -0.476 119.828 120.200 0.175 0.000 2.303 44 E HA 0.235 4.580 4.350 -0.010 0.000 0.211 44 E C -1.196 175.368 176.600 -0.060 0.000 1.223 44 E CA -0.511 55.920 56.400 0.052 0.000 1.344 44 E CB -0.643 29.062 29.700 0.010 0.000 1.299 44 E HN 0.566 nan 8.360 nan 0.000 0.441 45 Y N 0.089 120.381 120.300 -0.013 0.000 2.492 45 Y HA 0.289 4.832 4.550 -0.011 0.000 0.346 45 Y C 0.088 175.940 175.900 -0.081 0.000 0.997 45 Y CA -1.320 56.748 58.100 -0.055 0.000 1.025 45 Y CB 1.653 40.035 38.460 -0.131 0.000 1.263 45 Y HN 0.043 nan 8.280 nan 0.000 0.454 46 N N 1.590 120.334 118.700 0.073 0.000 2.497 46 N HA 0.374 5.108 4.740 -0.010 0.000 0.271 46 N C -1.390 174.116 175.510 -0.007 0.000 1.142 46 N CA 0.089 53.150 53.050 0.018 0.000 0.965 46 N CB 1.388 39.878 38.487 0.005 0.000 1.077 46 N HN 0.278 nan 8.380 nan 0.000 0.462 47 V N 3.339 123.237 119.914 -0.027 0.000 2.487 47 V HA 0.434 4.548 4.120 -0.010 0.000 0.298 47 V C 0.095 176.168 176.094 -0.035 0.000 1.028 47 V CA -0.735 61.532 62.300 -0.056 0.000 0.860 47 V CB 1.894 33.673 31.823 -0.073 0.000 0.991 47 V HN 0.577 nan 8.190 nan 0.000 0.427 48 R N 2.402 122.883 120.500 -0.030 0.000 2.476 48 R HA 0.458 4.792 4.340 -0.010 0.000 0.305 48 R C -1.373 174.928 176.300 0.003 0.000 0.965 48 R CA -0.596 55.498 56.100 -0.010 0.000 0.867 48 R CB 1.574 31.876 30.300 0.002 0.000 1.176 48 R HN 0.836 nan 8.270 nan 0.000 0.447 49 D N 1.886 122.288 120.400 0.003 0.000 2.428 49 D HA 0.039 4.673 4.640 -0.010 0.000 0.221 49 D C 0.793 177.119 176.300 0.043 0.000 1.123 49 D CA -0.212 53.801 54.000 0.022 0.000 0.869 49 D CB 0.692 41.495 40.800 0.005 0.000 1.032 49 D HN 0.570 nan 8.370 nan 0.000 0.506 50 H N 4.151 123.206 119.070 -0.024 0.000 2.518 50 H HA 0.067 4.617 4.556 -0.010 0.000 0.289 50 H C 0.944 176.254 175.328 -0.032 0.000 1.051 50 H CA 1.454 57.486 56.048 -0.027 0.000 1.280 50 H CB 0.066 29.813 29.762 -0.024 0.000 1.380 50 H HN 0.682 nan 8.280 nan 0.000 0.566 51 G N 0.594 109.460 108.800 0.110 0.000 2.627 51 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.214 51 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.214 51 G C -1.358 173.602 174.900 0.100 0.000 1.331 51 G CA -0.111 45.026 45.100 0.062 0.000 0.891 51 G HN 0.387 nan 8.290 nan 0.000 0.539 52 D N 0.602 121.027 120.400 0.042 0.000 2.193 52 D HA 0.542 5.176 4.640 -0.010 0.000 0.244 52 D C 0.986 177.242 176.300 -0.074 0.000 1.064 52 D CA -0.317 53.689 54.000 0.010 0.000 0.845 52 D CB 1.370 42.179 40.800 0.015 0.000 1.148 52 D HN 0.528 nan 8.370 nan 0.000 0.464 53 L N 1.014 122.121 121.223 -0.193 0.000 2.461 53 L HA 0.299 4.634 4.340 -0.010 0.000 0.272 53 L C 0.760 177.266 176.870 -0.607 0.000 1.197 53 L CA -0.432 54.146 54.840 -0.437 0.000 0.836 53 L CB 0.368 41.995 42.059 -0.721 0.000 1.105 53 L HN 0.330 nan 8.230 nan 0.000 0.477 54 A N 3.419 125.945 122.820 -0.491 0.000 2.260 54 A HA 0.603 4.917 4.320 -0.010 0.000 0.312 54 A C -0.802 176.545 177.584 -0.395 0.000 1.321 54 A CA -0.382 51.456 52.037 -0.331 0.000 0.928 54 A CB -0.169 18.738 19.000 -0.155 0.000 1.158 54 A HN 0.425 nan 8.150 nan 0.000 0.542 55 F N 1.842 121.798 119.950 0.011 0.000 2.404 55 F HA 0.454 4.975 4.527 -0.010 0.000 0.339 55 F C 0.497 176.314 175.800 0.029 0.000 1.105 55 F CA -0.589 57.406 58.000 -0.008 0.000 1.087 55 F CB 1.776 40.785 39.000 0.015 0.000 1.143 55 F HN 0.306 nan 8.300 nan 0.000 0.491 56 V N 3.082 123.114 119.914 0.195 0.000 2.472 56 V HA 0.288 4.402 4.120 -0.010 0.000 0.290 56 V C -0.762 175.416 176.094 0.140 0.000 1.037 56 V CA -0.538 61.837 62.300 0.125 0.000 0.908 56 V CB 1.529 33.389 31.823 0.061 0.000 0.985 56 V HN 0.731 nan 8.190 nan 0.000 0.454 57 D N 4.666 125.141 120.400 0.125 0.000 2.325 57 D HA 0.239 4.873 4.640 -0.010 0.000 0.251 57 D C -0.250 176.098 176.300 0.081 0.000 1.196 57 D CA 0.035 54.106 54.000 0.117 0.000 0.866 57 D CB 1.252 42.111 40.800 0.097 0.000 1.101 57 D HN 0.382 nan 8.370 nan 0.000 0.476 58 V N 7.393 127.354 119.914 0.078 0.000 2.446 58 V HA 0.183 4.297 4.120 -0.010 0.000 0.276 58 V C -1.486 174.639 176.094 0.051 0.000 1.030 58 V CA -1.111 61.222 62.300 0.054 0.000 1.033 58 V CB 0.500 32.351 31.823 0.047 0.000 0.993 58 V HN 0.618 nan 8.190 nan 0.000 0.477 59 P HA 0.045 nan 4.420 nan 0.000 0.269 59 P C 0.227 177.551 177.300 0.040 0.000 1.209 59 P CA -0.100 63.023 63.100 0.039 0.000 0.776 59 P CB 0.204 31.924 31.700 0.032 0.000 0.876 60 N N 0.200 118.924 118.700 0.039 0.000 2.714 60 N HA -0.215 4.519 4.740 -0.010 0.000 0.252 60 N C -0.413 175.127 175.510 0.051 0.000 1.014 60 N CA 0.509 53.584 53.050 0.041 0.000 0.735 60 N CB -1.271 37.239 38.487 0.038 0.000 0.924 60 N HN 0.393 nan 8.380 nan 0.000 0.540 61 D N 0.455 120.888 120.400 0.056 0.000 2.489 61 D HA 0.069 4.703 4.640 -0.010 0.000 0.237 61 D C -0.546 175.802 176.300 0.080 0.000 1.212 61 D CA 0.169 54.210 54.000 0.069 0.000 1.058 61 D CB -0.175 40.669 40.800 0.072 0.000 1.098 61 D HN 0.275 nan 8.370 nan 0.000 0.509 62 S N 3.721 119.472 115.700 0.086 0.000 2.537 62 S HA 0.135 4.599 4.470 -0.010 0.000 0.286 62 S C -2.172 172.505 174.600 0.129 0.000 1.299 62 S CA -1.018 57.239 58.200 0.094 0.000 1.067 62 S CB 0.747 64.003 63.200 0.093 0.000 0.864 62 S HN 0.368 nan 8.310 nan 0.000 0.494 63 P HA 0.046 nan 4.420 nan 0.000 0.260 63 P C -0.476 176.928 177.300 0.173 0.000 1.207 63 P CA -0.146 63.032 63.100 0.130 0.000 0.780 63 P CB -0.075 31.670 31.700 0.075 0.000 0.789 64 F N 5.416 125.416 119.950 0.084 0.000 2.552 64 F HA 0.012 4.533 4.527 -0.010 0.000 0.342 64 F C 1.376 177.221 175.800 0.075 0.000 1.257 64 F CA 0.658 58.712 58.000 0.090 0.000 1.058 64 F CB -0.816 38.261 39.000 0.128 0.000 1.288 64 F HN 0.532 nan 8.300 nan 0.000 0.627 65 Q N 2.477 122.114 119.800 -0.271 0.000 1.849 65 Q HA -0.387 3.947 4.340 -0.010 0.000 0.327 65 Q C 1.184 177.128 176.000 -0.094 0.000 1.529 65 Q CA 2.188 57.831 55.803 -0.267 0.000 0.932 65 Q CB -1.518 26.950 28.738 -0.451 0.000 2.091 65 Q HN 0.721 nan 8.270 nan 0.000 0.685 66 I N 0.534 121.068 120.570 -0.060 0.000 3.790 66 I HA 0.104 4.268 4.170 -0.010 0.000 0.305 66 I C 0.233 176.381 176.117 0.052 0.000 1.253 66 I CA 0.158 61.456 61.300 -0.002 0.000 1.355 66 I CB 0.983 38.978 38.000 -0.009 0.000 1.137 66 I HN 0.146 nan 8.210 nan 0.000 0.435 67 V N 3.470 123.451 119.914 0.110 0.000 2.540 67 V HA -0.032 4.082 4.120 -0.010 0.000 0.297 67 V C 0.051 176.245 176.094 0.167 0.000 1.024 67 V CA 0.377 62.781 62.300 0.173 0.000 1.105 67 V CB 0.084 32.090 31.823 0.306 0.000 0.938 67 V HN 0.214 nan 8.190 nan 0.000 0.482 68 K N 3.876 124.349 120.400 0.122 0.000 2.118 68 K HA 0.412 4.726 4.320 -0.010 0.000 0.254 68 K C 0.480 177.149 176.600 0.115 0.000 0.961 68 K CA -0.766 55.579 56.287 0.098 0.000 0.876 68 K CB 0.564 33.090 32.500 0.043 0.000 1.077 68 K HN 0.647 nan 8.250 nan 0.000 0.440 69 N N 0.803 119.566 118.700 0.105 0.000 2.714 69 N HA -0.144 4.590 4.740 -0.010 0.000 0.252 69 N C -2.312 173.297 175.510 0.164 0.000 1.014 69 N CA 0.288 53.404 53.050 0.111 0.000 0.735 69 N CB -1.259 37.270 38.487 0.070 0.000 0.924 69 N HN 0.471 nan 8.380 nan 0.000 0.540 70 P HA -0.144 nan 4.420 nan 0.000 0.214 70 P C 1.410 178.771 177.300 0.101 0.000 1.163 70 P CA 1.417 64.673 63.100 0.261 0.000 0.883 70 P CB 0.147 32.002 31.700 0.258 0.000 0.788 71 R N -0.591 119.940 120.500 0.052 0.000 2.115 71 R HA -0.020 4.315 4.340 -0.010 0.000 0.230 71 R C 2.377 178.660 176.300 -0.028 0.000 1.111 71 R CA 1.473 57.559 56.100 -0.023 0.000 0.976 71 R CB -0.834 29.474 30.300 0.014 0.000 0.870 71 R HN 0.202 nan 8.270 nan 0.000 0.445 72 S N 0.337 116.070 115.700 0.054 0.000 2.357 72 S HA -0.072 4.393 4.470 -0.010 0.000 0.221 72 S C 2.125 176.771 174.600 0.076 0.000 1.031 72 S CA 1.090 59.355 58.200 0.108 0.000 0.982 72 S CB -0.114 63.219 63.200 0.222 0.000 0.853 72 S HN 0.046 nan 8.310 nan 0.000 0.458 73 V N 1.864 121.880 119.914 0.169 0.000 2.407 73 V HA -0.118 3.996 4.120 -0.010 0.000 0.248 73 V C 2.583 178.598 176.094 -0.132 0.000 1.055 73 V CA 1.915 64.317 62.300 0.171 0.000 1.049 73 V CB -1.427 30.618 31.823 0.371 0.000 0.662 73 V HN 0.594 nan 8.190 nan 0.000 0.455 74 G N -0.407 108.112 108.800 -0.470 0.000 2.408 74 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.217 74 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.217 74 G C 1.601 176.393 174.900 -0.179 0.000 1.150 74 G CA 1.018 45.646 45.100 -0.786 0.000 0.776 74 G HN 0.456 nan 8.290 nan 0.000 0.542 75 K N 0.950 121.234 120.400 -0.193 0.000 2.002 75 K HA 0.130 4.444 4.320 -0.010 0.000 0.209 75 K C 2.758 179.234 176.600 -0.206 0.000 1.048 75 K CA 1.510 57.698 56.287 -0.164 0.000 0.930 75 K CB -0.604 31.836 32.500 -0.100 0.000 0.714 75 K HN 0.156 nan 8.250 nan 0.000 0.438 76 A N 1.136 123.774 122.820 -0.304 0.000 1.883 76 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 76 A C 1.974 179.400 177.584 -0.263 0.000 1.186 76 A CA 1.987 53.758 52.037 -0.443 0.000 0.624 76 A CB -0.799 17.288 19.000 -1.522 0.000 0.822 76 A HN 0.414 nan 8.150 nan 0.000 0.444 77 N N -0.579 118.006 118.700 -0.192 0.000 2.223 77 N HA -0.158 4.576 4.740 -0.010 0.000 0.185 77 N C 1.784 177.154 175.510 -0.234 0.000 1.016 77 N CA 1.447 54.513 53.050 0.026 0.000 0.863 77 N CB -0.259 38.458 38.487 0.382 0.000 0.983 77 N HN 0.780 nan 8.380 nan 0.000 0.429 78 E N 1.087 120.902 120.200 -0.641 0.000 2.047 78 E HA -0.203 4.142 4.350 -0.010 0.000 0.191 78 E C 1.942 178.146 176.600 -0.660 0.000 0.987 78 E CA 0.882 56.433 56.400 -1.414 0.000 0.799 78 E CB 0.028 28.834 29.700 -1.491 0.000 0.752 78 E HN 0.321 nan 8.360 nan 0.000 0.449 79 Q N 0.219 119.801 119.800 -0.363 0.000 2.084 79 Q HA -0.203 4.131 4.340 -0.010 0.000 0.202 79 Q C 2.326 178.244 176.000 -0.138 0.000 0.978 79 Q CA 1.404 57.088 55.803 -0.198 0.000 0.844 79 Q CB -0.096 28.586 28.738 -0.092 0.000 0.898 79 Q HN 0.324 nan 8.270 nan 0.000 0.426 80 L N 0.632 121.812 121.223 -0.072 0.000 1.994 80 L HA -0.088 4.247 4.340 -0.010 0.000 0.208 80 L C 2.303 179.142 176.870 -0.051 0.000 1.071 80 L CA 2.285 57.115 54.840 -0.017 0.000 0.745 80 L CB -0.989 41.111 42.059 0.069 0.000 0.892 80 L HN 0.254 nan 8.230 nan 0.000 0.431 81 A N -0.481 122.291 122.820 -0.080 0.000 1.997 81 A HA -0.228 4.086 4.320 -0.010 0.000 0.221 81 A C 2.421 179.973 177.584 -0.052 0.000 1.172 81 A CA 2.162 54.180 52.037 -0.032 0.000 0.645 81 A CB -1.220 17.753 19.000 -0.045 0.000 0.813 81 A HN 0.642 nan 8.150 nan 0.000 0.454 82 A N -0.664 122.083 122.820 -0.122 0.000 1.855 82 A HA 0.027 4.341 4.320 -0.010 0.000 0.215 82 A C 2.227 179.776 177.584 -0.058 0.000 1.191 82 A CA 1.750 53.733 52.037 -0.091 0.000 0.613 82 A CB -0.989 17.937 19.000 -0.123 0.000 0.829 82 A HN 0.452 nan 8.150 nan 0.000 0.442 83 V N -0.250 119.615 119.914 -0.081 0.000 2.343 83 V HA -0.231 3.883 4.120 -0.010 0.000 0.247 83 V C 2.562 178.609 176.094 -0.077 0.000 1.051 83 V CA 1.947 64.185 62.300 -0.104 0.000 1.036 83 V CB -0.937 30.762 31.823 -0.207 0.000 0.654 83 V HN 0.353 nan 8.190 nan 0.000 0.451 84 V N 0.441 120.331 119.914 -0.040 0.000 2.261 84 V HA -0.279 3.835 4.120 -0.010 0.000 0.246 84 V C 2.773 178.899 176.094 0.052 0.000 1.047 84 V CA 2.189 64.496 62.300 0.012 0.000 1.015 84 V CB -1.228 30.633 31.823 0.064 0.000 0.642 84 V HN 0.559 nan 8.190 nan 0.000 0.446 85 A N -0.167 122.689 122.820 0.061 0.000 1.940 85 A HA -0.298 4.016 4.320 -0.010 0.000 0.219 85 A C 2.173 179.788 177.584 0.053 0.000 1.176 85 A CA 2.269 54.352 52.037 0.076 0.000 0.631 85 A CB -0.541 18.494 19.000 0.059 0.000 0.814 85 A HN 0.623 nan 8.150 nan 0.000 0.446 86 E N 0.148 120.364 120.200 0.027 0.000 2.031 86 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 86 E C 2.168 178.791 176.600 0.039 0.000 0.994 86 E CA 2.533 58.948 56.400 0.025 0.000 0.800 86 E CB -0.588 29.122 29.700 0.016 0.000 0.752 86 E HN 0.669 nan 8.360 nan 0.000 0.447 87 T N -1.520 113.056 114.554 0.037 0.000 2.821 87 T HA -0.142 4.202 4.350 -0.010 0.000 0.267 87 T C 1.847 176.589 174.700 0.071 0.000 1.046 87 T CA 1.056 63.185 62.100 0.048 0.000 1.139 87 T CB -0.291 68.595 68.868 0.030 0.000 0.871 87 T HN 0.051 nan 8.240 nan 0.000 0.454 88 Q N 1.247 121.104 119.800 0.095 0.000 2.084 88 Q HA -0.059 4.275 4.340 -0.010 0.000 0.202 88 Q C 2.332 178.410 176.000 0.131 0.000 0.978 88 Q CA 1.649 57.548 55.803 0.161 0.000 0.844 88 Q CB -0.397 28.488 28.738 0.246 0.000 0.898 88 Q HN 0.686 nan 8.270 nan 0.000 0.426 89 K N 0.733 121.180 120.400 0.077 0.000 2.103 89 K HA -0.115 4.199 4.320 -0.010 0.000 0.207 89 K C 1.213 177.839 176.600 0.042 0.000 1.048 89 K CA 1.191 57.501 56.287 0.038 0.000 0.930 89 K CB 0.079 32.594 32.500 0.025 0.000 0.716 89 K HN 0.110 nan 8.250 nan 0.000 0.444 90 N N 0.153 118.884 118.700 0.051 0.000 2.501 90 N HA 0.001 4.735 4.740 -0.010 0.000 0.195 90 N C 0.318 175.863 175.510 0.059 0.000 1.213 90 N CA 1.079 54.156 53.050 0.046 0.000 0.864 90 N CB 0.667 39.179 38.487 0.042 0.000 0.999 90 N HN 0.473 nan 8.380 nan 0.000 0.454 91 G N 1.279 110.130 108.800 0.084 0.000 2.198 91 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.257 91 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.257 91 G C 0.260 175.220 174.900 0.100 0.000 1.042 91 G CA 0.843 46.006 45.100 0.104 0.000 0.791 91 G HN 0.507 nan 8.290 nan 0.000 0.502 92 T N -2.044 112.569 114.554 0.099 0.000 2.942 92 T HA 0.770 5.114 4.350 -0.010 0.000 0.289 92 T C 0.269 175.020 174.700 0.085 0.000 1.044 92 T CA -1.084 61.064 62.100 0.080 0.000 1.023 92 T CB 2.252 71.153 68.868 0.054 0.000 1.123 92 T HN 0.498 nan 8.240 nan 0.000 0.512 93 I N 2.895 123.508 120.570 0.072 0.000 2.342 93 I HA 0.310 4.474 4.170 -0.010 0.000 0.291 93 I C 0.653 176.781 176.117 0.019 0.000 1.010 93 I CA -0.709 60.629 61.300 0.063 0.000 1.308 93 I CB 1.575 39.658 38.000 0.139 0.000 1.400 93 I HN 0.845 nan 8.210 nan 0.000 0.488 94 S N 5.820 121.508 115.700 -0.020 0.000 2.525 94 S HA 0.618 5.082 4.470 -0.010 0.000 0.278 94 S C -0.484 174.108 174.600 -0.013 0.000 1.234 94 S CA -0.736 57.449 58.200 -0.025 0.000 1.058 94 S CB 1.738 64.916 63.200 -0.036 0.000 0.983 94 S HN 0.328 nan 8.310 nan 0.000 0.495 95 V N 3.708 123.624 119.914 0.002 0.000 2.357 95 V HA 0.318 4.432 4.120 -0.010 0.000 0.281 95 V C -0.402 175.701 176.094 0.015 0.000 1.015 95 V CA -0.716 61.599 62.300 0.024 0.000 0.827 95 V CB 1.255 33.107 31.823 0.047 0.000 1.018 95 V HN 0.850 nan 8.190 nan 0.000 0.432 96 V N 6.549 126.475 119.914 0.020 0.000 2.465 96 V HA 0.422 4.536 4.120 -0.010 0.000 0.279 96 V C 0.025 176.146 176.094 0.046 0.000 1.045 96 V CA -0.383 61.941 62.300 0.041 0.000 0.938 96 V CB 1.649 33.513 31.823 0.068 0.000 0.986 96 V HN 0.637 nan 8.190 nan 0.000 0.467 97 L N 5.381 126.638 121.223 0.057 0.000 2.283 97 L HA 0.568 4.902 4.340 -0.010 0.000 0.281 97 L C 0.953 177.876 176.870 0.087 0.000 1.033 97 L CA -0.241 54.634 54.840 0.058 0.000 0.848 97 L CB 0.968 43.057 42.059 0.050 0.000 1.226 97 L HN 0.760 nan 8.230 nan 0.000 0.429 98 G N 1.448 110.299 108.800 0.085 0.000 2.621 98 G HA2 0.583 4.537 3.960 -0.010 0.000 0.271 98 G HA3 0.583 4.537 3.960 -0.010 0.000 0.271 98 G C 0.188 175.148 174.900 0.100 0.000 1.236 98 G CA 0.235 45.400 45.100 0.108 0.000 0.958 98 G HN 0.902 nan 8.290 nan 0.000 0.512 99 G N -0.700 108.163 108.800 0.105 0.000 2.692 99 G HA2 0.148 4.102 3.960 -0.010 0.000 0.686 99 G HA3 0.148 4.102 3.960 -0.010 0.000 0.686 99 G C -0.338 174.625 174.900 0.105 0.000 1.243 99 G CA 0.087 45.262 45.100 0.125 0.000 0.782 99 G HN 1.143 nan 8.290 nan 0.000 0.625 100 D N 0.031 120.496 120.400 0.108 0.000 2.387 100 D HA 0.446 5.080 4.640 -0.010 0.000 0.251 100 D C 1.521 177.914 176.300 0.155 0.000 1.141 100 D CA 0.290 54.364 54.000 0.122 0.000 0.987 100 D CB 0.478 41.347 40.800 0.114 0.000 1.116 100 D HN 1.060 nan 8.370 nan 0.000 0.491 101 N N 0.139 118.937 118.700 0.164 0.000 2.322 101 N HA -0.252 4.482 4.740 -0.010 0.000 0.189 101 N C 1.925 177.586 175.510 0.250 0.000 1.012 101 N CA 2.354 55.520 53.050 0.193 0.000 0.880 101 N CB -0.901 nan 38.487 nan 0.000 0.967 101 N HN 0.581 nan 8.380 nan 0.000 0.439 102 S N -0.139 115.704 115.700 0.237 0.000 2.370 102 S HA -0.164 4.300 4.470 -0.010 0.000 0.226 102 S C 1.843 176.570 174.600 0.211 0.000 1.033 102 S CA 1.813 60.143 58.200 0.217 0.000 1.011 102 S CB -0.333 63.004 63.200 0.228 0.000 0.852 102 S HN 0.510 nan 8.310 nan 0.000 0.457 103 M N 1.860 121.583 119.600 0.204 0.000 2.623 103 M HA 0.153 4.627 4.480 -0.010 0.000 0.258 103 M C 2.262 178.677 176.300 0.192 0.000 1.067 103 M CA 0.791 56.190 55.300 0.166 0.000 1.068 103 M CB -1.978 30.708 32.600 0.144 0.000 1.409 103 M HN 0.593 nan 8.290 nan 0.000 0.504 104 A N 0.084 123.044 122.820 0.233 0.000 2.119 104 A HA -0.029 4.285 4.320 -0.010 0.000 0.217 104 A C 2.202 179.949 177.584 0.272 0.000 1.153 104 A CA 0.680 52.887 52.037 0.283 0.000 0.692 104 A CB -0.613 18.634 19.000 0.412 0.000 0.799 104 A HN 0.475 nan 8.150 nan 0.000 0.458 105 I N -0.501 120.215 120.570 0.242 0.000 2.193 105 I HA -0.140 4.024 4.170 -0.010 0.000 0.240 105 I C 2.763 179.054 176.117 0.290 0.000 1.084 105 I CA 1.141 62.578 61.300 0.229 0.000 1.365 105 I CB -0.818 37.294 38.000 0.186 0.000 1.064 105 I HN 0.345 nan 8.210 nan 0.000 0.410 106 G N -0.011 108.973 108.800 0.306 0.000 2.459 106 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.217 106 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.217 106 G C 1.783 176.810 174.900 0.210 0.000 1.183 106 G CA 1.184 46.451 45.100 0.279 0.000 0.776 106 G HN 0.380 nan 8.290 nan 0.000 0.552 107 S N 0.323 116.141 115.700 0.195 0.000 2.359 107 S HA -0.127 4.337 4.470 -0.010 0.000 0.222 107 S C 2.443 177.159 174.600 0.192 0.000 1.038 107 S CA 1.501 59.826 58.200 0.209 0.000 1.051 107 S CB -0.352 63.004 63.200 0.260 0.000 0.944 107 S HN 0.358 nan 8.310 nan 0.000 0.433 108 I N 0.904 121.520 120.570 0.077 0.000 2.179 108 I HA -0.148 4.016 4.170 -0.010 0.000 0.242 108 I C 2.672 178.837 176.117 0.080 0.000 1.088 108 I CA 1.164 62.404 61.300 -0.101 0.000 1.357 108 I CB -0.646 37.272 38.000 -0.136 0.000 1.051 108 I HN 0.302 nan 8.210 nan 0.000 0.409 109 S N 1.000 116.795 115.700 0.158 0.000 2.365 109 S HA -0.185 4.279 4.470 -0.010 0.000 0.221 109 S C 2.180 176.895 174.600 0.193 0.000 1.037 109 S CA 1.668 59.989 58.200 0.202 0.000 1.060 109 S CB -1.031 62.378 63.200 0.349 0.000 0.974 109 S HN 0.639 nan 8.310 nan 0.000 0.427 110 G N 0.608 109.527 108.800 0.198 0.000 2.469 110 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.219 110 G HA3 -0.316 3.638 3.960 -0.010 0.000 0.219 110 G C 1.184 176.214 174.900 0.216 0.000 1.150 110 G CA 1.370 46.569 45.100 0.165 0.000 0.763 110 G HN 0.695 nan 8.290 nan 0.000 0.561 111 H N 0.594 119.738 119.070 0.124 0.000 2.353 111 H HA 0.016 4.566 4.556 -0.010 0.000 0.300 111 H C 2.830 178.253 175.328 0.157 0.000 1.090 111 H CA 0.921 57.067 56.048 0.163 0.000 1.327 111 H CB 0.086 29.965 29.762 0.195 0.000 1.383 111 H HN 0.362 nan 8.280 nan 0.000 0.508 112 A N 1.227 124.101 122.820 0.089 0.000 1.972 112 A HA -0.161 4.153 4.320 -0.010 0.000 0.219 112 A C 2.398 180.002 177.584 0.034 0.000 1.169 112 A CA 1.200 53.241 52.037 0.007 0.000 0.635 112 A CB -0.438 18.576 19.000 0.023 0.000 0.810 112 A HN 0.448 nan 8.150 nan 0.000 0.446 113 R N -0.781 119.760 120.500 0.069 0.000 2.127 113 R HA -0.100 4.234 4.340 -0.010 0.000 0.238 113 R C 1.694 177.998 176.300 0.006 0.000 1.134 113 R CA 1.578 57.707 56.100 0.048 0.000 0.975 113 R CB -0.322 30.018 30.300 0.067 0.000 0.865 113 R HN 0.449 nan 8.270 nan 0.000 0.447 114 V N -1.349 118.567 119.914 0.003 0.000 2.949 114 V HA -0.022 4.092 4.120 -0.010 0.000 0.245 114 V C 0.042 175.933 176.094 -0.339 0.000 1.086 114 V CA 0.881 63.102 62.300 -0.132 0.000 1.097 114 V CB -0.084 31.696 31.823 -0.071 0.000 0.762 114 V HN 0.272 nan 8.190 nan 0.000 0.470 115 H N 0.643 119.695 119.070 -0.029 0.000 2.448 115 H HA 0.265 4.815 4.556 -0.010 0.000 0.237 115 H C -1.946 173.315 175.328 -0.112 0.000 1.391 115 H CA -1.373 54.628 56.048 -0.079 0.000 1.477 115 H CB 1.094 30.779 29.762 -0.128 0.000 1.520 115 H HN 0.107 nan 8.280 nan 0.000 0.502 116 P HA -0.154 nan 4.420 nan 0.000 0.228 116 P C 0.371 177.673 177.300 0.003 0.000 1.151 116 P CA 1.050 64.151 63.100 0.002 0.000 0.770 116 P CB 0.464 32.166 31.700 0.002 0.000 0.786 117 D N -0.517 119.893 120.400 0.017 0.000 2.368 117 D HA 0.048 4.682 4.640 -0.010 0.000 0.218 117 D C 0.908 177.210 176.300 0.003 0.000 1.112 117 D CA -0.402 53.605 54.000 0.011 0.000 0.834 117 D CB -0.807 40.005 40.800 0.019 0.000 0.953 117 D HN 0.106 nan 8.370 nan 0.000 0.505 118 L N 0.537 121.747 121.223 -0.021 0.000 2.473 118 L HA 0.356 4.690 4.340 -0.010 0.000 0.265 118 L C 0.327 177.211 176.870 0.024 0.000 1.243 118 L CA -1.471 53.353 54.840 -0.027 0.000 0.822 118 L CB -0.165 41.814 42.059 -0.133 0.000 1.101 118 L HN 0.204 nan 8.230 nan 0.000 0.507 119 C N -0.858 118.486 119.300 0.073 0.000 2.634 119 C HA 0.904 5.358 4.460 -0.010 0.000 0.313 119 C C -0.137 174.953 174.990 0.166 0.000 1.198 119 C CA -0.959 58.121 59.018 0.104 0.000 1.605 119 C CB 0.825 28.631 27.740 0.109 0.000 2.196 119 C HN 0.762 nan 8.230 nan 0.000 0.486 120 V N 2.955 122.967 119.914 0.163 0.000 2.417 120 V HA 0.482 4.596 4.120 -0.010 0.000 0.291 120 V C -0.147 176.063 176.094 0.194 0.000 1.024 120 V CA -0.274 62.161 62.300 0.224 0.000 0.861 120 V CB 1.529 33.476 31.823 0.207 0.000 0.985 120 V HN 0.837 nan 8.190 nan 0.000 0.436 121 I N 4.717 125.417 120.570 0.216 0.000 2.354 121 I HA 0.281 4.446 4.170 -0.010 0.000 0.286 121 I C -0.679 175.545 176.117 0.180 0.000 1.007 121 I CA -0.227 61.174 61.300 0.168 0.000 1.167 121 I CB 1.042 39.131 38.000 0.147 0.000 1.320 121 I HN 0.646 nan 8.210 nan 0.000 0.458 122 W N 8.373 129.623 121.300 -0.083 0.000 2.288 122 W HA 0.429 5.084 4.660 -0.009 0.000 0.325 122 W C -1.328 175.169 176.519 -0.036 0.000 1.019 122 W CA -0.512 56.791 57.345 -0.071 0.000 1.403 122 W CB 1.379 30.719 29.460 -0.201 0.000 1.226 122 W HN 0.096 nan 8.180 nan 0.000 0.391 123 V N 7.134 126.911 119.914 -0.229 0.000 2.368 123 V HA 0.258 4.372 4.120 -0.010 0.000 0.266 123 V C 0.019 175.878 176.094 -0.391 0.000 1.045 123 V CA 0.254 62.320 62.300 -0.390 0.000 0.899 123 V CB 0.935 32.156 31.823 -1.004 0.000 1.006 123 V HN 0.449 nan 8.190 nan 0.000 0.470 124 D N 3.175 123.548 120.400 -0.045 0.000 2.694 124 D HA 0.455 5.089 4.640 -0.010 0.000 0.260 124 D C 0.234 176.630 176.300 0.160 0.000 1.250 124 D CA -0.042 54.010 54.000 0.086 0.000 0.763 124 D CB 2.539 43.539 40.800 0.334 0.000 1.311 124 D HN 0.382 nan 8.370 nan 0.000 0.420 125 A N 0.813 123.747 122.820 0.189 0.000 2.275 125 A HA 0.211 4.526 4.320 -0.010 0.000 0.212 125 A C -0.021 177.434 177.584 -0.215 0.000 1.201 125 A CA 0.803 52.832 52.037 -0.013 0.000 0.843 125 A CB -0.207 18.741 19.000 -0.087 0.000 0.873 125 A HN 0.467 nan 8.150 nan 0.000 0.492 126 H N -2.754 116.371 119.070 0.091 0.000 2.865 126 H HA 0.431 4.981 4.556 -0.010 0.000 0.372 126 H C 1.177 176.540 175.328 0.058 0.000 1.173 126 H CA 0.085 56.158 56.048 0.043 0.000 1.147 126 H CB 1.352 31.139 29.762 0.040 0.000 1.805 126 H HN 0.093 nan 8.280 nan 0.000 0.553 127 T N -2.622 111.904 114.554 -0.047 0.000 3.009 127 T HA -0.017 4.327 4.350 -0.010 0.000 0.258 127 T C 0.124 174.722 174.700 -0.170 0.000 1.063 127 T CA 0.507 62.359 62.100 -0.413 0.000 1.139 127 T CB -0.119 68.395 68.868 -0.589 0.000 0.890 127 T HN 0.662 nan 8.240 nan 0.000 0.471 128 D N 0.366 120.749 120.400 -0.027 0.000 2.708 128 D HA -0.138 4.496 4.640 -0.010 0.000 0.236 128 D C -0.036 176.207 176.300 -0.095 0.000 1.146 128 D CA 0.323 54.318 54.000 -0.009 0.000 0.662 128 D CB -1.613 39.278 40.800 0.151 0.000 1.059 128 D HN 0.566 nan 8.370 nan 0.000 0.428 129 I N -0.498 119.998 120.570 -0.124 0.000 3.762 129 I HA 0.029 4.193 4.170 -0.010 0.000 0.333 129 I C 0.168 176.207 176.117 -0.131 0.000 1.566 129 I CA -0.299 60.921 61.300 -0.134 0.000 1.129 129 I CB 0.100 38.014 38.000 -0.143 0.000 1.218 129 I HN -0.129 nan 8.210 nan 0.000 0.456 130 N N 1.632 120.270 118.700 -0.105 0.000 2.530 130 N HA 0.194 4.928 4.740 -0.010 0.000 0.273 130 N C 0.036 175.422 175.510 -0.207 0.000 1.173 130 N CA 0.264 53.248 53.050 -0.111 0.000 0.967 130 N CB 1.244 39.699 38.487 -0.053 0.000 1.109 130 N HN 0.251 nan 8.380 nan 0.000 0.453 131 T N -1.256 113.133 114.554 -0.274 0.000 2.944 131 T HA 0.405 4.749 4.350 -0.010 0.000 0.284 131 T C -1.912 172.584 174.700 -0.341 0.000 1.010 131 T CA -1.830 59.940 62.100 -0.549 0.000 1.025 131 T CB 1.777 70.282 68.868 -0.605 0.000 1.079 131 T HN 0.122 nan 8.240 nan 0.000 0.516 132 P HA -0.026 nan 4.420 nan 0.000 0.219 132 P C 1.260 178.542 177.300 -0.030 0.000 1.144 132 P CA 0.961 64.013 63.100 -0.080 0.000 0.806 132 P CB -0.073 31.666 31.700 0.066 0.000 0.771 133 L N -1.911 119.281 121.223 -0.050 0.000 2.249 133 L HA 0.002 4.336 4.340 -0.010 0.000 0.207 133 L C 2.178 179.031 176.870 -0.029 0.000 1.090 133 L CA 1.705 56.535 54.840 -0.016 0.000 0.802 133 L CB -1.131 40.938 42.059 0.018 0.000 0.947 133 L HN 0.090 nan 8.230 nan 0.000 0.453 134 T N -4.423 110.100 114.554 -0.051 0.000 3.044 134 T HA 0.023 4.367 4.350 -0.010 0.000 0.250 134 T C 0.929 175.612 174.700 -0.029 0.000 1.081 134 T CA -0.009 62.069 62.100 -0.037 0.000 1.040 134 T CB -0.645 68.201 68.868 -0.036 0.000 0.962 134 T HN 0.208 nan 8.240 nan 0.000 0.506 135 T N 1.291 115.827 114.554 -0.030 0.000 2.902 135 T HA 0.219 4.563 4.350 -0.010 0.000 0.301 135 T C 1.072 175.774 174.700 0.003 0.000 1.012 135 T CA -0.176 61.921 62.100 -0.005 0.000 1.151 135 T CB 1.316 70.190 68.868 0.011 0.000 0.946 135 T HN 0.128 nan 8.240 nan 0.000 0.542 136 S N 1.655 117.362 115.700 0.012 0.000 2.527 136 S HA 0.147 4.611 4.470 -0.010 0.000 0.222 136 S C 0.640 175.249 174.600 0.016 0.000 0.985 136 S CA 0.106 58.313 58.200 0.010 0.000 0.921 136 S CB -0.260 62.948 63.200 0.014 0.000 0.772 136 S HN 0.992 nan 8.310 nan 0.000 0.529 137 S N -1.212 114.503 115.700 0.025 0.000 2.546 137 S HA 0.584 5.048 4.470 -0.010 0.000 0.272 137 S C 0.619 175.238 174.600 0.032 0.000 1.140 137 S CA -0.351 57.864 58.200 0.025 0.000 0.920 137 S CB 1.131 64.349 63.200 0.030 0.000 1.083 137 S HN 0.087 nan 8.310 nan 0.000 0.476 138 G N 1.418 110.235 108.800 0.030 0.000 2.708 138 G HA2 -0.031 3.923 3.960 -0.010 0.000 0.210 138 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.210 138 G C 0.223 175.154 174.900 0.052 0.000 1.141 138 G CA -0.233 44.896 45.100 0.050 0.000 0.788 138 G HN 0.727 nan 8.290 nan 0.000 0.531 139 N N 0.742 119.454 118.700 0.019 0.000 2.417 139 N HA 0.017 4.751 4.740 -0.010 0.000 0.272 139 N C 1.218 176.766 175.510 0.062 0.000 1.304 139 N CA 0.086 53.115 53.050 -0.036 0.000 0.906 139 N CB 1.242 39.629 38.487 -0.167 0.000 1.135 139 N HN 0.101 nan 8.380 nan 0.000 0.483 140 L N 1.923 123.183 121.223 0.061 0.000 2.551 140 L HA -0.121 4.213 4.340 -0.010 0.000 0.228 140 L C 2.009 178.994 176.870 0.192 0.000 1.153 140 L CA 0.599 55.507 54.840 0.113 0.000 0.851 140 L CB -0.430 41.685 42.059 0.093 0.000 0.959 140 L HN 0.715 nan 8.230 nan 0.000 0.451 141 H N -2.934 116.167 119.070 0.051 0.000 2.524 141 H HA 0.030 4.580 4.556 -0.010 0.000 0.282 141 H C 1.824 177.201 175.328 0.082 0.000 1.016 141 H CA 0.524 56.613 56.048 0.069 0.000 1.270 141 H CB 0.018 29.803 29.762 0.037 0.000 1.394 141 H HN 0.218 nan 8.280 nan 0.000 0.568 142 G N 0.157 109.134 108.800 0.294 0.000 3.189 142 G HA2 0.034 3.988 3.960 -0.010 0.000 0.225 142 G HA3 0.034 3.988 3.960 -0.010 0.000 0.225 142 G C 0.854 175.796 174.900 0.070 0.000 1.159 142 G CA -0.258 44.890 45.100 0.081 0.000 0.763 142 G HN 0.481 nan 8.290 nan 0.000 0.549 143 Q N -0.169 119.696 119.800 0.108 0.000 2.164 143 Q HA 0.094 4.428 4.340 -0.010 0.000 0.226 143 Q C -1.018 175.081 176.000 0.165 0.000 0.813 143 Q CA -0.731 55.128 55.803 0.094 0.000 0.978 143 Q CB 0.827 29.659 28.738 0.157 0.000 1.149 143 Q HN 0.269 nan 8.270 nan 0.000 0.489 144 P HA -0.221 nan 4.420 nan 0.000 0.217 144 P C 1.358 178.719 177.300 0.103 0.000 1.158 144 P CA 1.419 64.611 63.100 0.152 0.000 0.887 144 P CB 0.076 31.942 31.700 0.276 0.000 0.792 145 V N 0.266 120.132 119.914 -0.081 0.000 2.626 145 V HA -0.159 3.955 4.120 -0.010 0.000 0.252 145 V C 2.867 178.924 176.094 -0.062 0.000 1.067 145 V CA 1.792 63.996 62.300 -0.160 0.000 1.081 145 V CB -1.764 29.837 31.823 -0.371 0.000 0.686 145 V HN 0.128 nan 8.190 nan 0.000 0.468 146 A N -0.524 122.258 122.820 -0.064 0.000 2.015 146 A HA -0.099 4.216 4.320 -0.010 0.000 0.219 146 A C 1.912 179.406 177.584 -0.149 0.000 1.163 146 A CA 1.391 53.319 52.037 -0.182 0.000 0.646 146 A CB -0.587 18.163 19.000 -0.417 0.000 0.806 146 A HN 0.496 nan 8.150 nan 0.000 0.448 147 F N -0.507 119.385 119.950 -0.097 0.000 2.615 147 F HA 0.151 4.672 4.527 -0.010 0.000 0.297 147 F C 1.762 177.560 175.800 -0.003 0.000 1.124 147 F CA 0.677 58.668 58.000 -0.015 0.000 1.451 147 F CB 0.023 38.936 39.000 -0.145 0.000 1.103 147 F HN 0.101 nan 8.300 nan 0.000 0.569 148 L N -1.113 120.194 121.223 0.140 0.000 2.357 148 L HA 0.124 4.458 4.340 -0.010 0.000 0.211 148 L C 0.665 177.558 176.870 0.038 0.000 1.075 148 L CA 0.044 54.931 54.840 0.079 0.000 0.830 148 L CB -0.179 41.917 42.059 0.062 0.000 0.996 148 L HN -0.112 nan 8.230 nan 0.000 0.467 149 L N 1.322 122.558 121.223 0.021 0.000 2.513 149 L HA -0.028 4.306 4.340 -0.010 0.000 0.272 149 L C 1.375 178.249 176.870 0.007 0.000 1.187 149 L CA 0.220 55.063 54.840 0.006 0.000 0.895 149 L CB 0.778 42.833 42.059 -0.007 0.000 1.147 149 L HN 0.155 nan 8.230 nan 0.000 0.483 150 K N 2.133 122.532 120.400 -0.002 0.000 2.097 150 K HA -0.166 4.148 4.320 -0.010 0.000 0.205 150 K C 1.386 177.975 176.600 -0.018 0.000 1.050 150 K CA 1.345 57.626 56.287 -0.011 0.000 0.938 150 K CB 0.106 32.600 32.500 -0.010 0.000 0.718 150 K HN 0.541 nan 8.250 nan 0.000 0.442 151 E N 0.460 120.651 120.200 -0.014 0.000 2.472 151 E HA -0.113 4.231 4.350 -0.010 0.000 0.200 151 E C 0.761 177.352 176.600 -0.015 0.000 1.046 151 E CA 0.569 56.958 56.400 -0.019 0.000 0.871 151 E CB 0.118 29.804 29.700 -0.022 0.000 0.806 151 E HN 0.042 nan 8.360 nan 0.000 0.533 152 L N 0.019 121.243 121.223 0.002 0.000 2.728 152 L HA 0.172 4.506 4.340 -0.010 0.000 0.238 152 L C 0.104 176.968 176.870 -0.010 0.000 1.143 152 L CA -0.087 54.781 54.840 0.047 0.000 0.937 152 L CB 0.240 42.368 42.059 0.115 0.000 1.225 152 L HN -0.208 nan 8.230 nan 0.000 0.507 153 K N 0.599 120.951 120.400 -0.080 0.000 2.412 153 K HA 0.410 4.724 4.320 -0.010 0.000 0.284 153 K C 1.251 177.718 176.600 -0.221 0.000 1.046 153 K CA 0.925 57.105 56.287 -0.178 0.000 0.999 153 K CB -0.144 32.288 32.500 -0.114 0.000 0.941 153 K HN 0.238 nan 8.250 nan 0.000 0.474 154 G N 4.169 112.740 108.800 -0.381 0.000 2.159 154 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.256 154 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.256 154 G C 0.642 175.401 174.900 -0.236 0.000 0.977 154 G CA 0.346 45.266 45.100 -0.300 0.000 0.652 154 G HN 0.591 nan 8.290 nan 0.000 0.531 155 K N -0.536 119.729 120.400 -0.225 0.000 2.426 155 K HA 0.310 4.624 4.320 -0.010 0.000 0.193 155 K C 0.512 177.174 176.600 0.104 0.000 1.028 155 K CA 0.808 57.088 56.287 -0.011 0.000 1.047 155 K CB -0.033 32.526 32.500 0.097 0.000 0.821 155 K HN 0.806 nan 8.250 nan 0.000 0.513 156 F N -0.254 119.646 119.950 -0.084 0.000 2.641 156 F HA 0.513 5.034 4.527 -0.010 0.000 0.308 156 F C -2.837 172.939 175.800 -0.040 0.000 1.105 156 F CA -3.016 54.942 58.000 -0.070 0.000 0.964 156 F CB 0.169 39.094 39.000 -0.124 0.000 1.294 156 F HN -0.248 nan 8.300 nan 0.000 0.442 157 P HA 0.052 nan 4.420 nan 0.000 0.270 157 P C -0.846 176.514 177.300 0.100 0.000 1.227 157 P CA -0.077 63.102 63.100 0.131 0.000 0.788 157 P CB 0.718 32.600 31.700 0.302 0.000 0.926 158 D N 0.095 120.516 120.400 0.035 0.000 2.351 158 D HA 0.172 4.806 4.640 -0.010 0.000 0.251 158 D C -0.117 176.073 176.300 -0.184 0.000 1.137 158 D CA 0.024 53.998 54.000 -0.043 0.000 0.879 158 D CB 1.056 41.825 40.800 -0.051 0.000 1.181 158 D HN 0.002 nan 8.370 nan 0.000 0.448 159 V N 4.374 124.217 119.914 -0.120 0.000 2.394 159 V HA 0.204 4.318 4.120 -0.010 0.000 0.282 159 V C -2.086 173.937 176.094 -0.119 0.000 1.031 159 V CA -1.824 60.264 62.300 -0.353 0.000 0.881 159 V CB 1.529 33.454 31.823 0.171 0.000 0.982 159 V HN 0.346 nan 8.190 nan 0.000 0.451 160 P HA 0.194 nan 4.420 nan 0.000 0.258 160 P C 0.934 178.215 177.300 -0.032 0.000 1.187 160 P CA 1.505 64.536 63.100 -0.115 0.000 0.767 160 P CB 0.322 31.965 31.700 -0.095 0.000 0.770 161 G N 2.227 110.991 108.800 -0.061 0.000 2.238 161 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.217 161 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.217 161 G C 0.463 175.166 174.900 -0.328 0.000 0.996 161 G CA -0.459 44.526 45.100 -0.192 0.000 0.632 161 G HN 0.431 nan 8.290 nan 0.000 0.503 162 F N 2.626 122.557 119.950 -0.031 0.000 2.639 162 F HA 0.271 4.792 4.527 -0.010 0.000 0.300 162 F C 2.273 177.863 175.800 -0.351 0.000 1.109 162 F CA 0.779 58.606 58.000 -0.288 0.000 1.335 162 F CB 0.634 39.560 39.000 -0.123 0.000 1.014 162 F HN 0.212 nan 8.300 nan 0.000 0.537 163 S N 0.445 116.130 115.700 -0.026 0.000 2.400 163 S HA -0.230 4.234 4.470 -0.010 0.000 0.232 163 S C 1.849 176.459 174.600 0.017 0.000 1.025 163 S CA 1.193 59.400 58.200 0.011 0.000 0.993 163 S CB -0.931 62.307 63.200 0.063 0.000 0.808 163 S HN 0.732 nan 8.310 nan 0.000 0.478 164 W N 2.207 123.541 121.300 0.057 0.000 2.519 164 W HA 0.280 4.934 4.660 -0.010 0.000 0.266 164 W C -0.208 176.361 176.519 0.083 0.000 1.253 164 W CA -0.286 57.087 57.345 0.048 0.000 1.274 164 W CB -1.032 28.438 29.460 0.017 0.000 1.114 164 W HN -0.018 nan 8.180 nan 0.000 0.596 165 V N 3.749 123.288 119.914 -0.626 0.000 2.637 165 V HA 0.187 4.301 4.120 -0.010 0.000 0.296 165 V C 0.552 176.570 176.094 -0.126 0.000 1.046 165 V CA 0.515 62.517 62.300 -0.496 0.000 1.066 165 V CB 0.728 32.190 31.823 -0.602 0.000 0.968 165 V HN 0.144 nan 8.190 nan 0.000 0.483 166 T N 3.264 117.802 114.554 -0.027 0.000 2.890 166 T HA 0.467 4.811 4.350 -0.010 0.000 0.295 166 T C -2.678 172.032 174.700 0.015 0.000 0.993 166 T CA -2.038 60.064 62.100 0.003 0.000 0.979 166 T CB 1.303 70.191 68.868 0.032 0.000 0.967 166 T HN 0.431 nan 8.240 nan 0.000 0.441 167 P HA 0.023 nan 4.420 nan 0.000 0.255 167 P C 0.955 178.266 177.300 0.020 0.000 1.151 167 P CA -0.163 62.946 63.100 0.015 0.000 0.767 167 P CB -0.083 31.613 31.700 -0.006 0.000 0.736 168 C N 3.622 122.939 119.300 0.029 0.000 3.183 168 C HA 0.511 4.965 4.460 -0.010 0.000 0.285 168 C C 0.649 175.649 174.990 0.016 0.000 1.313 168 C CA -0.570 58.463 59.018 0.026 0.000 1.711 168 C CB -1.506 26.257 27.740 0.039 0.000 2.135 168 C HN 0.556 nan 8.230 nan 0.000 0.651 169 I N -0.318 120.260 120.570 0.014 0.000 2.894 169 I HA 0.762 4.926 4.170 -0.010 0.000 0.302 169 I C -0.432 175.688 176.117 0.006 0.000 1.188 169 I CA -0.445 60.861 61.300 0.009 0.000 1.014 169 I CB 2.197 40.204 38.000 0.011 0.000 1.242 169 I HN 0.120 nan 8.210 nan 0.000 0.430 170 S N 3.381 119.086 115.700 0.008 0.000 2.681 170 S HA 0.722 5.186 4.470 -0.010 0.000 0.299 170 S C 1.121 175.733 174.600 0.020 0.000 1.113 170 S CA -0.146 58.058 58.200 0.008 0.000 1.013 170 S CB 1.811 65.014 63.200 0.004 0.000 1.076 170 S HN 1.113 nan 8.310 nan 0.000 0.534 171 A N 1.382 124.214 122.820 0.022 0.000 1.997 171 A HA -0.164 4.150 4.320 -0.010 0.000 0.221 171 A C 1.894 179.537 177.584 0.097 0.000 1.172 171 A CA 2.190 54.254 52.037 0.044 0.000 0.645 171 A CB -0.998 18.020 19.000 0.029 0.000 0.813 171 A HN 0.815 nan 8.150 nan 0.000 0.454 172 K N -0.191 120.259 120.400 0.083 0.000 2.589 172 K HA -0.027 4.287 4.320 -0.010 0.000 0.192 172 K C -0.085 176.563 176.600 0.080 0.000 1.029 172 K CA 0.957 57.304 56.287 0.100 0.000 1.031 172 K CB -0.019 32.485 32.500 0.008 0.000 0.821 172 K HN 0.432 nan 8.250 nan 0.000 0.502 173 D N -0.619 119.839 120.400 0.096 0.000 2.500 173 D HA 0.145 4.779 4.640 -0.010 0.000 0.217 173 D C -0.414 175.956 176.300 0.117 0.000 1.159 173 D CA -0.031 54.022 54.000 0.088 0.000 0.828 173 D CB 0.712 41.536 40.800 0.041 0.000 1.039 173 D HN 0.185 nan 8.370 nan 0.000 0.512 174 I N 0.971 121.611 120.570 0.117 0.000 2.608 174 I HA 0.339 4.503 4.170 -0.010 0.000 0.295 174 I C -1.436 174.703 176.117 0.037 0.000 1.049 174 I CA -0.809 60.508 61.300 0.028 0.000 1.063 174 I CB 2.328 40.253 38.000 -0.124 0.000 1.248 174 I HN -0.418 nan 8.210 nan 0.000 0.424 175 V N 7.368 127.293 119.914 0.018 0.000 2.483 175 V HA 0.373 4.487 4.120 -0.010 0.000 0.297 175 V C -1.116 175.019 176.094 0.068 0.000 1.027 175 V CA -0.518 61.827 62.300 0.074 0.000 0.855 175 V CB 1.651 33.576 31.823 0.170 0.000 0.995 175 V HN 0.494 nan 8.190 nan 0.000 0.424 176 Y N 4.937 125.366 120.300 0.214 0.000 2.308 176 Y HA 0.678 5.221 4.550 -0.010 0.000 0.329 176 Y C 0.262 176.318 175.900 0.262 0.000 1.111 176 Y CA -0.507 57.740 58.100 0.244 0.000 1.179 176 Y CB 1.434 40.008 38.460 0.189 0.000 1.201 176 Y HN 0.433 nan 8.280 nan 0.000 0.483 177 I N 1.590 122.379 120.570 0.366 0.000 2.534 177 I HA 0.471 4.635 4.170 -0.010 0.000 0.288 177 I C 0.402 176.612 176.117 0.156 0.000 1.077 177 I CA -0.614 60.826 61.300 0.233 0.000 1.051 177 I CB 2.088 40.139 38.000 0.085 0.000 1.234 177 I HN 0.791 nan 8.210 nan 0.000 0.425 178 G N 5.108 113.999 108.800 0.151 0.000 2.144 178 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.218 178 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.218 178 G C 0.018 174.966 174.900 0.081 0.000 0.988 178 G CA -0.669 44.487 45.100 0.093 0.000 0.659 178 G HN 0.479 nan 8.290 nan 0.000 0.522 179 L N 0.151 121.437 121.223 0.104 0.000 2.499 179 L HA 0.388 4.722 4.340 -0.010 0.000 0.273 179 L C 1.662 178.517 176.870 -0.025 0.000 1.195 179 L CA 1.115 55.964 54.840 0.016 0.000 0.882 179 L CB 0.456 42.501 42.059 -0.023 0.000 1.133 179 L HN 0.559 nan 8.230 nan 0.000 0.483 180 R N 0.397 120.836 120.500 -0.103 0.000 2.433 180 R HA 0.163 4.497 4.340 -0.010 0.000 0.322 180 R C -0.762 175.438 176.300 -0.167 0.000 0.808 180 R CA -0.370 55.667 56.100 -0.105 0.000 1.046 180 R CB 0.261 30.521 30.300 -0.066 0.000 1.740 180 R HN 0.515 nan 8.270 nan 0.000 0.490 181 D N 1.241 121.491 120.400 -0.249 0.000 2.668 181 D HA 0.218 4.852 4.640 -0.010 0.000 0.247 181 D C -1.460 174.738 176.300 -0.171 0.000 1.268 181 D CA -0.221 53.630 54.000 -0.248 0.000 0.842 181 D CB 1.597 42.139 40.800 -0.430 0.000 1.399 181 D HN 0.052 nan 8.370 nan 0.000 0.530 182 V N 2.127 121.965 119.914 -0.127 0.000 2.459 182 V HA 0.409 4.523 4.120 -0.010 0.000 0.295 182 V C 0.229 176.285 176.094 -0.063 0.000 1.029 182 V CA -0.884 61.356 62.300 -0.099 0.000 0.874 182 V CB 1.809 33.551 31.823 -0.135 0.000 0.985 182 V HN 0.285 nan 8.190 nan 0.000 0.438 183 D N 5.644 126.024 120.400 -0.033 0.000 2.357 183 D HA 0.218 4.852 4.640 -0.010 0.000 0.242 183 D C -1.501 174.799 176.300 -0.000 0.000 1.153 183 D CA -1.647 52.343 54.000 -0.016 0.000 0.918 183 D CB 1.139 41.936 40.800 -0.005 0.000 1.181 183 D HN 0.239 nan 8.370 nan 0.000 0.435 184 P HA -0.099 nan 4.420 nan 0.000 0.215 184 P C 1.350 178.696 177.300 0.077 0.000 1.153 184 P CA 1.435 64.553 63.100 0.029 0.000 0.853 184 P CB 0.217 31.916 31.700 -0.003 0.000 0.788 185 G N 0.018 108.844 108.800 0.044 0.000 2.421 185 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.216 185 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.216 185 G C 1.432 176.374 174.900 0.071 0.000 1.171 185 G CA 0.600 45.739 45.100 0.066 0.000 0.775 185 G HN 0.278 nan 8.290 nan 0.000 0.543 186 E N -0.548 119.657 120.200 0.009 0.000 2.110 186 E HA -0.157 4.187 4.350 -0.010 0.000 0.193 186 E C 2.155 178.706 176.600 -0.081 0.000 0.988 186 E CA 0.735 57.100 56.400 -0.058 0.000 0.804 186 E CB -0.265 29.381 29.700 -0.089 0.000 0.745 186 E HN 0.568 nan 8.360 nan 0.000 0.458 187 H N -0.381 118.623 119.070 -0.110 0.000 2.395 187 H HA -0.142 4.408 4.556 -0.010 0.000 0.299 187 H C 1.953 177.239 175.328 -0.069 0.000 1.070 187 H CA 1.222 57.185 56.048 -0.140 0.000 1.356 187 H CB 0.073 29.767 29.762 -0.113 0.000 1.401 187 H HN 0.212 nan 8.280 nan 0.000 0.524 188 Y N 1.482 121.723 120.300 -0.097 0.000 2.181 188 Y HA -0.171 4.373 4.550 -0.010 0.000 0.288 188 Y C 2.443 178.255 175.900 -0.147 0.000 1.146 188 Y CA 1.513 59.547 58.100 -0.110 0.000 1.164 188 Y CB -0.615 37.818 38.460 -0.045 0.000 0.982 188 Y HN 0.121 nan 8.280 nan 0.000 0.515 189 I N 0.566 120.994 120.570 -0.236 0.000 2.142 189 I HA -0.313 3.851 4.170 -0.010 0.000 0.240 189 I C 2.517 178.457 176.117 -0.295 0.000 1.078 189 I CA 2.060 63.187 61.300 -0.288 0.000 1.343 189 I CB -0.668 37.245 38.000 -0.145 0.000 1.046 189 I HN 0.353 nan 8.210 nan 0.000 0.405 190 I N -1.320 119.075 120.570 -0.291 0.000 2.394 190 I HA -0.188 3.976 4.170 -0.010 0.000 0.251 190 I C 2.447 178.405 176.117 -0.265 0.000 1.136 190 I CA 1.434 62.575 61.300 -0.266 0.000 1.425 190 I CB -0.464 37.319 38.000 -0.361 0.000 1.079 190 I HN 0.054 nan 8.210 nan 0.000 0.425 191 K N 1.297 121.465 120.400 -0.386 0.000 2.007 191 K HA -0.033 4.281 4.320 -0.010 0.000 0.206 191 K C 2.249 178.702 176.600 -0.246 0.000 1.047 191 K CA 1.926 58.029 56.287 -0.308 0.000 0.937 191 K CB -0.764 31.503 32.500 -0.387 0.000 0.718 191 K HN 0.359 nan 8.250 nan 0.000 0.438 192 T N 2.033 116.363 114.554 -0.373 0.000 2.684 192 T HA -0.125 4.219 4.350 -0.010 0.000 0.267 192 T C 1.744 176.314 174.700 -0.217 0.000 1.036 192 T CA 1.096 62.981 62.100 -0.358 0.000 1.148 192 T CB -0.134 68.333 68.868 -0.668 0.000 0.863 192 T HN -0.025 nan 8.240 nan 0.000 0.436 193 L N 0.425 121.527 121.223 -0.202 0.000 2.465 193 L HA 0.260 4.594 4.340 -0.010 0.000 0.224 193 L C 1.811 178.644 176.870 -0.060 0.000 1.145 193 L CA 0.907 55.679 54.840 -0.113 0.000 0.834 193 L CB -0.974 41.028 42.059 -0.095 0.000 0.944 193 L HN 0.502 nan 8.230 nan 0.000 0.451 194 G N 0.133 108.895 108.800 -0.063 0.000 2.225 194 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.264 194 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.264 194 G C 0.312 175.229 174.900 0.027 0.000 1.060 194 G CA 0.059 45.150 45.100 -0.016 0.000 0.833 194 G HN 0.288 nan 8.290 nan 0.000 0.498 195 I N -0.333 120.263 120.570 0.044 0.000 2.575 195 I HA 0.258 4.422 4.170 -0.010 0.000 0.285 195 I C 0.804 176.984 176.117 0.106 0.000 1.085 195 I CA -0.623 60.736 61.300 0.098 0.000 1.403 195 I CB 1.042 39.123 38.000 0.135 0.000 1.409 195 I HN -0.002 nan 8.210 nan 0.000 0.557 196 K N 6.842 127.219 120.400 -0.038 0.000 2.297 196 K HA 0.279 4.593 4.320 -0.010 0.000 0.286 196 K C -1.233 175.306 176.600 -0.102 0.000 1.053 196 K CA 0.052 56.149 56.287 -0.318 0.000 0.940 196 K CB 0.271 32.253 32.500 -0.863 0.000 1.019 196 K HN 0.410 nan 8.250 nan 0.000 0.475 197 Y N 1.208 121.323 120.300 -0.309 0.000 2.562 197 Y HA 0.654 5.198 4.550 -0.010 0.000 0.345 197 Y C -1.418 174.234 175.900 -0.414 0.000 1.045 197 Y CA -1.589 56.431 58.100 -0.132 0.000 1.028 197 Y CB 1.088 39.544 38.460 -0.006 0.000 1.297 197 Y HN 0.291 nan 8.280 nan 0.000 0.463 198 F N 2.390 122.410 119.950 0.118 0.000 2.532 198 F HA 0.517 5.039 4.527 -0.009 0.000 0.365 198 F C 0.279 176.160 175.800 0.135 0.000 1.112 198 F CA -0.659 57.356 58.000 0.026 0.000 1.082 198 F CB 1.552 40.540 39.000 -0.021 0.000 1.319 198 F HN 0.742 nan 8.300 nan 0.000 0.457 199 S N 2.247 118.124 115.700 0.295 0.000 2.661 199 S HA 0.273 4.737 4.470 -0.010 0.000 0.265 199 S C 1.441 176.132 174.600 0.152 0.000 1.225 199 S CA -0.810 57.520 58.200 0.217 0.000 0.986 199 S CB 0.790 64.108 63.200 0.197 0.000 1.008 199 S HN 0.473 nan 8.310 nan 0.000 0.565 200 M N 1.482 121.139 119.600 0.096 0.000 2.202 200 M HA -0.090 4.384 4.480 -0.010 0.000 0.262 200 M C 2.521 178.860 176.300 0.065 0.000 1.063 200 M CA 2.211 57.554 55.300 0.071 0.000 1.097 200 M CB -2.332 30.295 32.600 0.044 0.000 1.382 200 M HN 1.042 nan 8.290 nan 0.000 0.413 201 T N -2.059 112.533 114.554 0.064 0.000 2.821 201 T HA -0.124 4.220 4.350 -0.010 0.000 0.267 201 T C 1.667 176.402 174.700 0.057 0.000 1.046 201 T CA 1.506 63.636 62.100 0.049 0.000 1.139 201 T CB -0.087 68.806 68.868 0.041 0.000 0.871 201 T HN 0.236 nan 8.240 nan 0.000 0.454 202 E N 0.733 120.984 120.200 0.084 0.000 2.107 202 E HA 0.049 4.393 4.350 -0.010 0.000 0.191 202 E C 2.347 179.018 176.600 0.119 0.000 0.982 202 E CA 0.751 57.216 56.400 0.109 0.000 0.809 202 E CB -0.527 29.269 29.700 0.159 0.000 0.756 202 E HN 0.401 nan 8.360 nan 0.000 0.459 203 V N 1.547 121.525 119.914 0.108 0.000 2.427 203 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 203 V C 1.450 177.558 176.094 0.024 0.000 1.051 203 V CA 1.852 64.182 62.300 0.051 0.000 1.048 203 V CB -0.418 31.431 31.823 0.043 0.000 0.666 203 V HN 0.232 nan 8.190 nan 0.000 0.456 204 D N -0.105 120.315 120.400 0.033 0.000 2.144 204 D HA -0.161 4.473 4.640 -0.010 0.000 0.200 204 D C 2.184 178.491 176.300 0.013 0.000 0.978 204 D CA 1.296 55.307 54.000 0.019 0.000 0.833 204 D CB -0.089 40.725 40.800 0.022 0.000 0.961 204 D HN 0.410 nan 8.370 nan 0.000 0.470 205 K N 0.183 120.597 120.400 0.022 0.000 2.103 205 K HA 0.006 4.320 4.320 -0.010 0.000 0.204 205 K C 1.977 178.584 176.600 0.012 0.000 1.052 205 K CA 0.591 56.888 56.287 0.017 0.000 0.945 205 K CB 0.179 32.693 32.500 0.023 0.000 0.722 205 K HN 0.105 nan 8.250 nan 0.000 0.443 206 L N -0.701 120.532 121.223 0.016 0.000 2.470 206 L HA 0.291 4.625 4.340 -0.010 0.000 0.219 206 L C 0.681 177.529 176.870 -0.037 0.000 1.071 206 L CA 0.122 54.962 54.840 -0.000 0.000 0.850 206 L CB 0.253 42.324 42.059 0.021 0.000 1.040 206 L HN 0.338 nan 8.230 nan 0.000 0.475 207 G N 0.679 109.452 108.800 -0.046 0.000 2.721 207 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.686 207 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.686 207 G C 0.097 174.921 174.900 -0.128 0.000 1.236 207 G CA -0.250 44.799 45.100 -0.085 0.000 0.786 207 G HN 0.001 nan 8.290 nan 0.000 0.616 208 I N 2.323 122.796 120.570 -0.162 0.000 2.315 208 I HA -0.042 4.122 4.170 -0.010 0.000 0.251 208 I C 2.597 178.596 176.117 -0.197 0.000 1.125 208 I CA 3.247 64.440 61.300 -0.179 0.000 1.392 208 I CB -0.577 37.321 38.000 -0.170 0.000 1.065 208 I HN 0.953 nan 8.210 nan 0.000 0.424 209 G N -0.301 108.331 108.800 -0.279 0.000 2.453 209 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.215 209 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.215 209 G C 1.766 176.621 174.900 -0.074 0.000 1.201 209 G CA 1.016 46.024 45.100 -0.153 0.000 0.784 209 G HN 0.337 nan 8.290 nan 0.000 0.545 210 K N -0.027 120.311 120.400 -0.103 0.000 2.147 210 K HA 0.019 4.333 4.320 -0.010 0.000 0.205 210 K C 2.551 179.030 176.600 -0.202 0.000 1.049 210 K CA 0.883 57.113 56.287 -0.095 0.000 0.936 210 K CB -0.423 32.044 32.500 -0.055 0.000 0.722 210 K HN 0.176 nan 8.250 nan 0.000 0.446 211 V N 0.666 120.389 119.914 -0.317 0.000 2.255 211 V HA -0.305 3.809 4.120 -0.010 0.000 0.247 211 V C 2.325 177.993 176.094 -0.710 0.000 1.051 211 V CA 1.797 63.663 62.300 -0.723 0.000 1.018 211 V CB -0.425 31.015 31.823 -0.640 0.000 0.641 211 V HN 0.373 nan 8.190 nan 0.000 0.445 212 M N -0.590 118.737 119.600 -0.455 0.000 2.159 212 M HA -0.169 4.305 4.480 -0.010 0.000 0.263 212 M C 2.158 178.118 176.300 -0.567 0.000 1.063 212 M CA 1.565 56.520 55.300 -0.575 0.000 1.110 212 M CB -1.324 31.062 32.600 -0.356 0.000 1.374 212 M HN 0.484 nan 8.290 nan 0.000 0.411 213 E N 0.328 120.382 120.200 -0.244 0.000 2.085 213 E HA -0.211 4.133 4.350 -0.010 0.000 0.194 213 E C 1.790 178.367 176.600 -0.038 0.000 0.994 213 E CA 1.410 57.768 56.400 -0.070 0.000 0.801 213 E CB 0.163 29.857 29.700 -0.011 0.000 0.743 213 E HN 0.569 nan 8.360 nan 0.000 0.453 214 E N -0.836 119.305 120.200 -0.097 0.000 2.122 214 E HA -0.101 4.243 4.350 -0.010 0.000 0.190 214 E C 2.196 178.854 176.600 0.096 0.000 0.977 214 E CA 1.294 57.718 56.400 0.041 0.000 0.820 214 E CB 0.085 29.866 29.700 0.136 0.000 0.770 214 E HN 0.394 nan 8.360 nan 0.000 0.462 215 T N -0.427 114.066 114.554 -0.101 0.000 2.759 215 T HA -0.162 4.182 4.350 -0.010 0.000 0.269 215 T C 1.681 176.517 174.700 0.226 0.000 1.042 215 T CA 0.894 63.021 62.100 0.045 0.000 1.140 215 T CB -0.372 68.394 68.868 -0.171 0.000 0.864 215 T HN -0.042 nan 8.240 nan 0.000 0.455 216 F N 2.973 122.977 119.950 0.090 0.000 2.113 216 F HA 0.045 4.565 4.527 -0.011 0.000 0.297 216 F C 3.139 178.996 175.800 0.094 0.000 1.103 216 F CA 0.605 58.652 58.000 0.078 0.000 1.248 216 F CB -1.358 37.661 39.000 0.033 0.000 0.999 216 F HN 0.381 nan 8.300 nan 0.000 0.475 217 S N -0.863 115.011 115.700 0.290 0.000 2.423 217 S HA -0.259 4.205 4.470 -0.010 0.000 0.231 217 S C 1.956 176.675 174.600 0.198 0.000 1.014 217 S CA 1.004 59.322 58.200 0.197 0.000 0.965 217 S CB -1.419 61.873 63.200 0.154 0.000 0.785 217 S HN 0.499 nan 8.310 nan 0.000 0.495 218 Y N 1.996 122.370 120.300 0.124 0.000 2.184 218 Y HA 0.159 4.702 4.550 -0.010 0.000 0.290 218 Y C 1.943 177.902 175.900 0.099 0.000 1.129 218 Y CA 1.188 59.350 58.100 0.103 0.000 1.144 218 Y CB -0.284 38.248 38.460 0.120 0.000 0.995 218 Y HN 0.172 nan 8.280 nan 0.000 0.513 219 L N -0.271 121.086 121.223 0.224 0.000 2.049 219 L HA -0.090 4.244 4.340 -0.010 0.000 0.203 219 L C 1.548 178.442 176.870 0.040 0.000 1.074 219 L CA 0.888 55.791 54.840 0.105 0.000 0.749 219 L CB -0.331 41.885 42.059 0.261 0.000 0.907 219 L HN 0.194 nan 8.230 nan 0.000 0.439 220 L N -0.311 120.966 121.223 0.088 0.000 2.688 220 L HA 0.182 4.516 4.340 -0.010 0.000 0.234 220 L C 2.014 178.894 176.870 0.017 0.000 1.192 220 L CA -0.175 54.680 54.840 0.025 0.000 0.984 220 L CB -0.688 41.362 42.059 -0.015 0.000 1.232 220 L HN 0.168 nan 8.230 nan 0.000 0.465 221 G N 0.997 109.805 108.800 0.013 0.000 2.604 221 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.216 221 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.216 221 G C 1.759 176.655 174.900 -0.006 0.000 1.265 221 G CA 0.555 45.660 45.100 0.009 0.000 0.804 221 G HN 0.323 nan 8.290 nan 0.000 0.579 222 R N 0.282 120.768 120.500 -0.023 0.000 2.080 222 R HA 0.104 4.438 4.340 -0.010 0.000 0.222 222 R C 0.425 176.714 176.300 -0.018 0.000 1.107 222 R CA 0.919 57.007 56.100 -0.020 0.000 0.980 222 R CB -0.056 30.228 30.300 -0.026 0.000 0.879 222 R HN 0.346 nan 8.270 nan 0.000 0.439 223 K N 1.581 121.967 120.400 -0.023 0.000 2.427 223 K HA 0.313 4.627 4.320 -0.010 0.000 0.252 223 K C -1.288 175.298 176.600 -0.022 0.000 0.931 223 K CA -0.636 55.640 56.287 -0.019 0.000 0.793 223 K CB 2.179 34.669 32.500 -0.016 0.000 1.211 223 K HN -0.195 nan 8.250 nan 0.000 0.426 224 K N 3.518 123.902 120.400 -0.025 0.000 2.349 224 K HA 0.191 4.505 4.320 -0.010 0.000 0.288 224 K C 0.040 176.624 176.600 -0.027 0.000 1.058 224 K CA -0.238 56.027 56.287 -0.037 0.000 0.953 224 K CB 0.688 33.158 32.500 -0.049 0.000 0.997 224 K HN 0.696 nan 8.250 nan 0.000 0.477 225 R N 1.964 122.448 120.500 -0.026 0.000 2.855 225 R HA 0.506 4.840 4.340 -0.010 0.000 0.266 225 R C -3.075 173.211 176.300 -0.023 0.000 1.034 225 R CA -2.531 53.560 56.100 -0.015 0.000 0.944 225 R CB 0.222 30.521 30.300 -0.003 0.000 1.219 225 R HN 0.193 nan 8.270 nan 0.000 0.474 226 P HA 0.086 nan 4.420 nan 0.000 0.265 226 P C -0.664 176.659 177.300 0.039 0.000 1.193 226 P CA 0.237 63.313 63.100 -0.041 0.000 0.765 226 P CB 0.420 32.028 31.700 -0.152 0.000 0.823 227 I N 2.947 123.559 120.570 0.069 0.000 2.359 227 I HA 0.267 4.431 4.170 -0.010 0.000 0.294 227 I C 0.373 176.614 176.117 0.207 0.000 0.987 227 I CA -0.569 60.804 61.300 0.121 0.000 1.225 227 I CB 1.015 39.056 38.000 0.068 0.000 1.366 227 I HN 0.431 nan 8.210 nan 0.000 0.466 228 H N 6.485 125.661 119.070 0.176 0.000 2.638 228 H HA 0.448 4.998 4.556 -0.009 0.000 0.317 228 H C -1.310 174.104 175.328 0.143 0.000 1.006 228 H CA -0.760 55.414 56.048 0.211 0.000 1.222 228 H CB 1.275 31.235 29.762 0.331 0.000 1.419 228 H HN 0.456 nan 8.280 nan 0.000 0.489 229 L N 4.723 125.853 121.223 -0.155 0.000 2.255 229 L HA 0.399 4.733 4.340 -0.010 0.000 0.289 229 L C -0.657 176.149 176.870 -0.106 0.000 1.046 229 L CA 0.180 54.992 54.840 -0.048 0.000 0.816 229 L CB 1.078 43.123 42.059 -0.023 0.000 1.197 229 L HN 0.551 nan 8.230 nan 0.000 0.427 230 S N 5.256 120.950 115.700 -0.009 0.000 2.422 230 S HA 0.479 4.943 4.470 -0.010 0.000 0.308 230 S C -0.918 173.515 174.600 -0.279 0.000 1.097 230 S CA -0.291 57.822 58.200 -0.146 0.000 1.099 230 S CB 0.062 63.114 63.200 -0.247 0.000 0.976 230 S HN 0.437 nan 8.310 nan 0.000 0.471 231 F N 4.091 123.875 119.950 -0.277 0.000 2.347 231 F HA 0.342 4.863 4.527 -0.009 0.000 0.366 231 F C -0.058 175.612 175.800 -0.216 0.000 1.107 231 F CA -1.309 56.554 58.000 -0.228 0.000 1.058 231 F CB 0.855 39.767 39.000 -0.148 0.000 1.236 231 F HN 0.389 nan 8.300 nan 0.000 0.456 232 D N 4.561 124.881 120.400 -0.133 0.000 2.280 232 D HA 0.102 4.736 4.640 -0.010 0.000 0.243 232 D C 1.068 177.479 176.300 0.185 0.000 1.129 232 D CA 0.052 54.042 54.000 -0.017 0.000 0.848 232 D CB 1.840 42.576 40.800 -0.106 0.000 1.107 232 D HN 0.403 nan 8.370 nan 0.000 0.471 233 V N 3.547 123.594 119.914 0.221 0.000 2.546 233 V HA -0.283 3.831 4.120 -0.010 0.000 0.254 233 V C 1.552 177.774 176.094 0.213 0.000 1.076 233 V CA 2.309 64.754 62.300 0.242 0.000 1.087 233 V CB -0.587 31.319 31.823 0.139 0.000 0.674 233 V HN 0.697 nan 8.190 nan 0.000 0.470 234 D N -0.265 120.232 120.400 0.161 0.000 2.371 234 D HA 0.017 4.651 4.640 -0.010 0.000 0.234 234 D C 1.817 178.213 176.300 0.161 0.000 1.049 234 D CA 0.912 55.012 54.000 0.166 0.000 0.907 234 D CB -0.373 40.535 40.800 0.180 0.000 0.891 234 D HN 0.337 nan 8.370 nan 0.000 0.531 235 G N -0.092 108.787 108.800 0.132 0.000 2.511 235 G HA2 0.066 4.020 3.960 -0.010 0.000 0.217 235 G HA3 0.066 4.020 3.960 -0.010 0.000 0.217 235 G C 0.695 175.669 174.900 0.123 0.000 1.133 235 G CA -0.024 45.115 45.100 0.065 0.000 0.792 235 G HN 0.278 nan 8.290 nan 0.000 0.539 236 L N 0.117 121.462 121.223 0.204 0.000 2.399 236 L HA 0.338 4.672 4.340 -0.010 0.000 0.265 236 L C -0.108 176.928 176.870 0.276 0.000 1.089 236 L CA -0.962 54.032 54.840 0.257 0.000 0.802 236 L CB 1.214 43.450 42.059 0.296 0.000 1.180 236 L HN -0.010 nan 8.230 nan 0.000 0.454 237 D N 0.987 121.609 120.400 0.369 0.000 2.423 237 D HA 0.042 4.676 4.640 -0.010 0.000 0.238 237 D C -1.724 174.652 176.300 0.126 0.000 1.142 237 D CA -0.883 53.245 54.000 0.214 0.000 0.884 237 D CB 1.182 42.080 40.800 0.163 0.000 1.199 237 D HN 0.212 nan 8.370 nan 0.000 0.438 238 P HA -0.143 nan 4.420 nan 0.000 0.223 238 P C 1.109 178.370 177.300 -0.066 0.000 1.144 238 P CA 0.368 63.477 63.100 0.014 0.000 0.783 238 P CB 0.194 31.897 31.700 0.006 0.000 0.771 239 V N -2.335 117.440 119.914 -0.232 0.000 3.217 239 V HA -0.126 3.988 4.120 -0.010 0.000 0.264 239 V C 1.264 177.096 176.094 -0.437 0.000 1.135 239 V CA 1.595 63.659 62.300 -0.393 0.000 1.142 239 V CB -0.872 30.602 31.823 -0.583 0.000 0.754 239 V HN -0.054 nan 8.190 nan 0.000 0.484 240 F N 0.488 120.478 119.950 0.067 0.000 2.514 240 F HA 0.226 4.748 4.527 -0.010 0.000 0.281 240 F C 1.627 177.480 175.800 0.090 0.000 1.060 240 F CA 0.932 58.987 58.000 0.092 0.000 1.397 240 F CB -0.396 38.694 39.000 0.150 0.000 1.129 240 F HN 0.211 nan 8.300 nan 0.000 0.620 241 T N -1.390 113.318 114.554 0.257 0.000 3.444 241 T HA 0.269 4.613 4.350 -0.010 0.000 0.265 241 T C -1.923 172.845 174.700 0.114 0.000 1.537 241 T CA -1.627 60.578 62.100 0.175 0.000 1.530 241 T CB 0.521 69.502 68.868 0.188 0.000 0.958 241 T HN -0.085 nan 8.240 nan 0.000 0.684 242 P HA -0.011 nan 4.420 nan 0.000 0.218 242 P C 0.745 178.077 177.300 0.053 0.000 1.148 242 P CA 0.626 63.756 63.100 0.051 0.000 0.822 242 P CB -0.067 31.649 31.700 0.027 0.000 0.784 243 A N 0.855 123.709 122.820 0.057 0.000 2.990 243 A HA 0.431 4.746 4.320 -0.010 0.000 0.282 243 A C 0.280 177.899 177.584 0.058 0.000 1.688 243 A CA 0.167 52.235 52.037 0.051 0.000 1.391 243 A CB -1.102 17.925 19.000 0.045 0.000 1.112 243 A HN 0.297 nan 8.150 nan 0.000 0.588 244 T N -2.299 112.291 114.554 0.060 0.000 2.787 244 T HA 0.577 4.921 4.350 -0.010 0.000 0.297 244 T C 1.142 175.879 174.700 0.062 0.000 1.221 244 T CA -0.057 62.082 62.100 0.066 0.000 1.006 244 T CB 1.272 70.189 68.868 0.081 0.000 1.328 244 T HN 0.393 nan 8.240 nan 0.000 0.509 245 G N 0.171 109.010 108.800 0.065 0.000 2.396 245 G HA2 0.221 4.175 3.960 -0.010 0.000 0.214 245 G HA3 0.221 4.175 3.960 -0.010 0.000 0.214 245 G C 0.403 175.347 174.900 0.073 0.000 1.166 245 G CA 0.480 45.622 45.100 0.070 0.000 0.793 245 G HN 0.785 nan 8.290 nan 0.000 0.533 246 T N 2.718 117.314 114.554 0.070 0.000 3.410 246 T HA 0.381 4.726 4.350 -0.010 0.000 0.328 246 T C -2.818 171.986 174.700 0.174 0.000 1.567 246 T CA -0.923 61.242 62.100 0.108 0.000 1.626 246 T CB 2.187 71.095 68.868 0.066 0.000 0.939 246 T HN 0.089 nan 8.240 nan 0.000 0.656 247 P HA 0.414 nan 4.420 nan 0.000 0.275 247 P C -0.786 176.571 177.300 0.095 0.000 1.227 247 P CA -0.324 62.843 63.100 0.113 0.000 0.781 247 P CB 1.319 33.065 31.700 0.077 0.000 0.906 248 V N 3.248 123.207 119.914 0.075 0.000 2.638 248 V HA 0.225 4.339 4.120 -0.010 0.000 0.306 248 V C 0.768 176.875 176.094 0.022 0.000 1.052 248 V CA -1.060 61.257 62.300 0.028 0.000 0.885 248 V CB 1.774 33.577 31.823 -0.034 0.000 0.999 248 V HN 0.513 nan 8.190 nan 0.000 0.424 249 V N 1.288 121.208 119.914 0.010 0.000 3.096 249 V HA 0.736 4.850 4.120 -0.010 0.000 0.306 249 V C 1.232 177.334 176.094 0.013 0.000 1.088 249 V CA 0.581 62.886 62.300 0.008 0.000 1.129 249 V CB 0.429 32.251 31.823 -0.002 0.000 1.014 249 V HN 2.020 nan 8.190 nan 0.000 0.486 250 G N 1.376 110.189 108.800 0.022 0.000 2.182 250 G HA2 -0.023 3.931 3.960 -0.010 0.000 0.248 250 G HA3 -0.023 3.931 3.960 -0.010 0.000 0.248 250 G C 0.450 175.383 174.900 0.054 0.000 1.042 250 G CA 0.202 45.322 45.100 0.033 0.000 0.775 250 G HN 1.775 nan 8.290 nan 0.000 0.501 251 G N -1.205 107.644 108.800 0.083 0.000 2.535 251 G HA2 0.645 4.599 3.960 -0.010 0.000 0.282 251 G HA3 0.645 4.599 3.960 -0.010 0.000 0.282 251 G C 0.568 175.555 174.900 0.146 0.000 1.350 251 G CA -0.948 44.217 45.100 0.109 0.000 1.039 251 G HN 0.657 nan 8.290 nan 0.000 0.509 252 L N 0.387 121.695 121.223 0.141 0.000 2.467 252 L HA 0.244 4.578 4.340 -0.010 0.000 0.270 252 L C 1.282 178.259 176.870 0.178 0.000 1.205 252 L CA -0.352 54.562 54.840 0.124 0.000 0.828 252 L CB 0.967 43.078 42.059 0.087 0.000 1.101 252 L HN 0.644 nan 8.230 nan 0.000 0.479 253 S N 0.784 116.543 115.700 0.099 0.000 2.669 253 S HA 0.108 4.572 4.470 -0.010 0.000 0.270 253 S C 0.770 175.143 174.600 -0.379 0.000 1.225 253 S CA -0.546 57.639 58.200 -0.024 0.000 0.991 253 S CB 0.630 63.867 63.200 0.062 0.000 0.987 253 S HN 0.575 nan 8.310 nan 0.000 0.552 254 Y N 1.539 121.150 120.300 -1.149 0.000 2.165 254 Y HA -0.165 4.378 4.550 -0.012 0.000 0.286 254 Y C 2.544 178.251 175.900 -0.322 0.000 1.155 254 Y CA 1.895 59.534 58.100 -0.768 0.000 1.164 254 Y CB -0.198 37.768 38.460 -0.824 0.000 0.978 254 Y HN 0.689 nan 8.280 nan 0.000 0.513 255 R N 0.102 120.551 120.500 -0.086 0.000 2.073 255 R HA -0.163 4.171 4.340 -0.010 0.000 0.234 255 R C 2.230 178.509 176.300 -0.036 0.000 1.134 255 R CA 1.932 58.017 56.100 -0.025 0.000 0.952 255 R CB -0.332 29.979 30.300 0.019 0.000 0.850 255 R HN 0.456 nan 8.270 nan 0.000 0.433 256 E N -0.469 119.708 120.200 -0.038 0.000 2.077 256 E HA -0.146 4.198 4.350 -0.010 0.000 0.193 256 E C 2.073 178.692 176.600 0.032 0.000 0.989 256 E CA 1.125 57.529 56.400 0.006 0.000 0.800 256 E CB -0.191 29.509 29.700 -0.000 0.000 0.746 256 E HN 0.507 nan 8.360 nan 0.000 0.452 257 G N 1.029 109.809 108.800 -0.033 0.000 2.418 257 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.217 257 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.217 257 G C 1.542 176.400 174.900 -0.069 0.000 1.158 257 G CA 0.441 45.547 45.100 0.011 0.000 0.771 257 G HN 0.099 nan 8.290 nan 0.000 0.545 258 L N -1.269 119.841 121.223 -0.189 0.000 2.179 258 L HA 0.055 4.389 4.340 -0.010 0.000 0.208 258 L C 2.527 179.361 176.870 -0.060 0.000 1.096 258 L CA 0.637 55.362 54.840 -0.191 0.000 0.779 258 L CB -0.341 41.560 42.059 -0.264 0.000 0.922 258 L HN 0.274 nan 8.230 nan 0.000 0.443 259 Y N 0.952 121.196 120.300 -0.093 0.000 2.181 259 Y HA -0.250 4.293 4.550 -0.012 0.000 0.288 259 Y C 2.335 178.215 175.900 -0.032 0.000 1.146 259 Y CA 1.464 59.533 58.100 -0.053 0.000 1.164 259 Y CB -0.079 38.350 38.460 -0.051 0.000 0.982 259 Y HN 0.018 nan 8.280 nan 0.000 0.515 260 I N -0.402 120.198 120.570 0.050 0.000 2.099 260 I HA -0.371 3.793 4.170 -0.010 0.000 0.239 260 I C 2.476 178.576 176.117 -0.028 0.000 1.066 260 I CA 2.118 63.423 61.300 0.007 0.000 1.324 260 I CB -0.945 37.103 38.000 0.080 0.000 1.037 260 I HN 0.313 nan 8.210 nan 0.000 0.401 261 T N -1.703 112.839 114.554 -0.020 0.000 2.833 261 T HA -0.189 4.155 4.350 -0.010 0.000 0.269 261 T C 1.637 176.287 174.700 -0.083 0.000 1.054 261 T CA 1.338 63.400 62.100 -0.063 0.000 1.135 261 T CB -0.482 68.301 68.868 -0.142 0.000 0.869 261 T HN 0.396 nan 8.240 nan 0.000 0.466 262 E N 0.702 120.824 120.200 -0.129 0.000 2.072 262 E HA -0.113 4.231 4.350 -0.010 0.000 0.191 262 E C 2.506 179.057 176.600 -0.083 0.000 0.985 262 E CA 0.995 57.321 56.400 -0.123 0.000 0.801 262 E CB 0.008 29.595 29.700 -0.188 0.000 0.750 262 E HN 0.473 nan 8.360 nan 0.000 0.452 263 E N 0.377 120.475 120.200 -0.170 0.000 2.208 263 E HA -0.121 4.223 4.350 -0.010 0.000 0.193 263 E C 2.053 178.746 176.600 0.156 0.000 0.988 263 E CA 0.451 56.836 56.400 -0.025 0.000 0.828 263 E CB 0.062 29.725 29.700 -0.061 0.000 0.763 263 E HN 0.287 nan 8.360 nan 0.000 0.478 264 I N 0.409 121.064 120.570 0.142 0.000 2.252 264 I HA -0.264 3.900 4.170 -0.010 0.000 0.245 264 I C 2.386 178.499 176.117 -0.006 0.000 1.102 264 I CA 1.041 62.407 61.300 0.111 0.000 1.385 264 I CB -1.146 36.894 38.000 0.066 0.000 1.064 264 I HN 0.121 nan 8.210 nan 0.000 0.414 265 Y N 2.198 122.437 120.300 -0.103 0.000 2.181 265 Y HA -0.283 4.262 4.550 -0.009 0.000 0.288 265 Y C 2.574 178.440 175.900 -0.058 0.000 1.146 265 Y CA 1.897 59.939 58.100 -0.095 0.000 1.164 265 Y CB -0.247 38.156 38.460 -0.095 0.000 0.982 265 Y HN -0.060 nan 8.280 nan 0.000 0.515 266 K N 0.063 120.409 120.400 -0.091 0.000 2.044 266 K HA -0.193 4.121 4.320 -0.010 0.000 0.210 266 K C 2.297 178.747 176.600 -0.249 0.000 1.049 266 K CA 2.378 58.571 56.287 -0.157 0.000 0.927 266 K CB -0.948 31.529 32.500 -0.037 0.000 0.713 266 K HN 0.618 nan 8.250 nan 0.000 0.443 267 T N -3.100 111.293 114.554 -0.269 0.000 2.803 267 T HA -0.098 4.246 4.350 -0.010 0.000 0.269 267 T C 1.549 176.093 174.700 -0.259 0.000 1.052 267 T CA 1.295 63.202 62.100 -0.322 0.000 1.136 267 T CB -0.779 67.797 68.868 -0.486 0.000 0.864 267 T HN 0.389 nan 8.240 nan 0.000 0.467 268 G N 0.691 109.324 108.800 -0.279 0.000 2.179 268 G HA2 -0.162 3.792 3.960 -0.010 0.000 0.257 268 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.257 268 G C 0.312 175.133 174.900 -0.133 0.000 1.010 268 G CA 0.356 45.318 45.100 -0.230 0.000 0.736 268 G HN 0.567 nan 8.290 nan 0.000 0.513 269 L N -0.597 120.545 121.223 -0.135 0.000 2.808 269 L HA 0.494 4.828 4.340 -0.010 0.000 0.246 269 L C 1.070 177.910 176.870 -0.050 0.000 1.153 269 L CA -0.444 54.341 54.840 -0.091 0.000 0.956 269 L CB 0.515 42.504 42.059 -0.117 0.000 1.270 269 L HN 0.374 nan 8.230 nan 0.000 0.528 270 L N -0.750 120.445 121.223 -0.045 0.000 2.513 270 L HA 0.108 4.442 4.340 -0.010 0.000 0.272 270 L C 1.208 178.089 176.870 0.018 0.000 1.187 270 L CA 0.965 55.787 54.840 -0.031 0.000 0.895 270 L CB 0.888 42.889 42.059 -0.097 0.000 1.147 270 L HN 0.131 nan 8.230 nan 0.000 0.483 271 S N 2.448 118.163 115.700 0.024 0.000 2.619 271 S HA 0.488 4.952 4.470 -0.010 0.000 0.238 271 S C 0.331 174.840 174.600 -0.150 0.000 1.068 271 S CA 0.291 58.505 58.200 0.023 0.000 0.926 271 S CB 0.135 63.422 63.200 0.145 0.000 0.864 271 S HN 0.905 nan 8.310 nan 0.000 0.493 272 G N 1.353 110.022 108.800 -0.218 0.000 2.719 272 G HA2 0.598 4.552 3.960 -0.010 0.000 0.298 272 G HA3 0.598 4.552 3.960 -0.010 0.000 0.298 272 G C -2.082 172.553 174.900 -0.441 0.000 1.411 272 G CA -0.368 44.498 45.100 -0.389 0.000 0.991 272 G HN 0.280 nan 8.290 nan 0.000 0.509 273 L N 1.816 122.864 121.223 -0.291 0.000 2.436 273 L HA 0.595 4.929 4.340 -0.010 0.000 0.268 273 L C -1.607 175.182 176.870 -0.136 0.000 0.974 273 L CA -0.760 53.944 54.840 -0.227 0.000 0.826 273 L CB 2.386 44.376 42.059 -0.115 0.000 1.291 273 L HN 0.435 nan 8.230 nan 0.000 0.406 274 D N 5.901 126.238 120.400 -0.106 0.000 2.492 274 D HA 0.407 5.041 4.640 -0.010 0.000 0.248 274 D C -0.291 176.010 176.300 0.002 0.000 1.101 274 D CA -0.245 53.743 54.000 -0.020 0.000 0.840 274 D CB 2.781 43.591 40.800 0.017 0.000 1.209 274 D HN 0.254 nan 8.370 nan 0.000 0.524 275 I N 3.550 124.124 120.570 0.008 0.000 2.388 275 I HA 0.242 4.406 4.170 -0.010 0.000 0.281 275 I C 0.118 176.253 176.117 0.031 0.000 1.046 275 I CA -0.344 60.959 61.300 0.005 0.000 1.187 275 I CB 0.262 38.243 38.000 -0.032 0.000 1.351 275 I HN 0.175 nan 8.210 nan 0.000 0.472 276 M N 4.053 123.678 119.600 0.042 0.000 2.753 276 M HA 0.432 4.906 4.480 -0.010 0.000 0.299 276 M C 0.944 177.278 176.300 0.056 0.000 1.219 276 M CA -0.362 54.965 55.300 0.044 0.000 0.900 276 M CB 0.894 33.505 32.600 0.017 0.000 1.628 276 M HN 0.326 nan 8.290 nan 0.000 0.502 277 E N -1.250 118.986 120.200 0.060 0.000 3.370 277 E HA -0.133 4.211 4.350 -0.010 0.000 0.291 277 E C -0.641 175.997 176.600 0.064 0.000 0.916 277 E CA 0.396 56.835 56.400 0.064 0.000 0.981 277 E CB -2.190 27.544 29.700 0.057 0.000 1.498 277 E HN 0.508 nan 8.360 nan 0.000 0.452 278 V N 2.484 122.434 119.914 0.059 0.000 2.381 278 V HA 0.072 4.186 4.120 -0.010 0.000 0.257 278 V C 0.740 176.863 176.094 0.050 0.000 1.057 278 V CA -0.050 62.283 62.300 0.055 0.000 1.013 278 V CB 0.582 32.432 31.823 0.046 0.000 1.069 278 V HN 0.131 nan 8.190 nan 0.000 0.484 279 N N 7.718 126.446 118.700 0.048 0.000 2.609 279 N HA 0.330 5.064 4.740 -0.010 0.000 0.234 279 N C -1.856 173.675 175.510 0.036 0.000 1.001 279 N CA -2.201 50.873 53.050 0.040 0.000 0.926 279 N CB 2.134 40.644 38.487 0.038 0.000 1.130 279 N HN 0.188 nan 8.380 nan 0.000 0.510 280 P HA -0.082 nan 4.420 nan 0.000 0.222 280 P C 1.084 178.398 177.300 0.024 0.000 1.147 280 P CA 1.273 64.391 63.100 0.029 0.000 0.790 280 P CB 0.236 31.953 31.700 0.028 0.000 0.780 281 T N -4.023 110.544 114.554 0.022 0.000 3.100 281 T HA 0.077 4.421 4.350 -0.010 0.000 0.253 281 T C 1.429 176.140 174.700 0.018 0.000 1.118 281 T CA 0.375 62.485 62.100 0.018 0.000 1.058 281 T CB -0.884 67.993 68.868 0.014 0.000 0.953 281 T HN 0.037 nan 8.240 nan 0.000 0.515 282 L N 0.999 122.235 121.223 0.022 0.000 2.591 282 L HA 0.359 4.693 4.340 -0.010 0.000 0.228 282 L C 1.599 178.483 176.870 0.023 0.000 1.133 282 L CA -0.299 54.555 54.840 0.023 0.000 0.880 282 L CB -0.415 41.661 42.059 0.029 0.000 1.033 282 L HN 0.376 nan 8.230 nan 0.000 0.450 283 G N 0.234 109.048 108.800 0.023 0.000 2.361 283 G HA2 0.023 3.977 3.960 -0.010 0.000 0.260 283 G HA3 0.023 3.977 3.960 -0.010 0.000 0.260 283 G C 0.797 175.707 174.900 0.016 0.000 1.261 283 G CA -0.267 44.846 45.100 0.022 0.000 0.897 283 G HN 0.104 nan 8.290 nan 0.000 0.499 284 K N 0.939 121.347 120.400 0.013 0.000 2.103 284 K HA -0.079 4.235 4.320 -0.010 0.000 0.207 284 K C 1.159 177.764 176.600 0.007 0.000 1.048 284 K CA 1.624 57.916 56.287 0.009 0.000 0.930 284 K CB -0.007 32.496 32.500 0.006 0.000 0.716 284 K HN 0.650 nan 8.250 nan 0.000 0.444 285 T N -4.186 110.373 114.554 0.008 0.000 2.883 285 T HA 0.309 4.653 4.350 -0.010 0.000 0.296 285 T C -2.445 172.261 174.700 0.010 0.000 1.117 285 T CA -1.849 60.255 62.100 0.007 0.000 1.006 285 T CB 1.810 70.680 68.868 0.004 0.000 1.191 285 T HN -0.256 nan 8.240 nan 0.000 0.508 286 P HA -0.119 nan 4.420 nan 0.000 0.216 286 P C 1.538 178.845 177.300 0.012 0.000 1.150 286 P CA 0.774 63.881 63.100 0.011 0.000 0.843 286 P CB 0.178 31.883 31.700 0.009 0.000 0.787 287 E N 0.349 120.555 120.200 0.010 0.000 2.077 287 E HA -0.222 4.122 4.350 -0.010 0.000 0.193 287 E C 1.816 178.425 176.600 0.015 0.000 0.989 287 E CA 1.356 57.763 56.400 0.010 0.000 0.800 287 E CB -0.328 29.375 29.700 0.005 0.000 0.746 287 E HN 0.331 nan 8.360 nan 0.000 0.452 288 E N -0.109 120.100 120.200 0.015 0.000 2.118 288 E HA -0.147 4.197 4.350 -0.010 0.000 0.195 288 E C 2.209 178.828 176.600 0.030 0.000 0.992 288 E CA 1.379 57.791 56.400 0.020 0.000 0.804 288 E CB 0.119 29.829 29.700 0.016 0.000 0.741 288 E HN 0.141 nan 8.360 nan 0.000 0.458 289 V N 0.890 120.820 119.914 0.027 0.000 2.307 289 V HA -0.218 3.896 4.120 -0.010 0.000 0.245 289 V C 2.340 178.454 176.094 0.034 0.000 1.045 289 V CA 2.038 64.357 62.300 0.031 0.000 1.024 289 V CB -0.803 31.035 31.823 0.026 0.000 0.651 289 V HN 0.286 nan 8.190 nan 0.000 0.449 290 T N -0.298 114.273 114.554 0.028 0.000 2.699 290 T HA -0.270 4.074 4.350 -0.010 0.000 0.268 290 T C 2.055 176.777 174.700 0.038 0.000 1.036 290 T CA 1.918 64.035 62.100 0.028 0.000 1.147 290 T CB -0.289 68.591 68.868 0.020 0.000 0.862 290 T HN 0.355 nan 8.240 nan 0.000 0.446 291 R N 0.347 120.873 120.500 0.042 0.000 2.073 291 R HA -0.127 4.208 4.340 -0.010 0.000 0.234 291 R C 2.553 178.907 176.300 0.089 0.000 1.134 291 R CA 1.864 58.001 56.100 0.062 0.000 0.952 291 R CB -0.565 29.771 30.300 0.060 0.000 0.850 291 R HN 0.352 nan 8.270 nan 0.000 0.433 292 T N 0.476 115.079 114.554 0.081 0.000 2.674 292 T HA -0.124 4.220 4.350 -0.010 0.000 0.265 292 T C 1.909 176.649 174.700 0.067 0.000 1.039 292 T CA 1.593 63.746 62.100 0.087 0.000 1.150 292 T CB -0.317 68.595 68.868 0.073 0.000 0.864 292 T HN 0.030 nan 8.240 nan 0.000 0.427 293 V N 2.600 122.544 119.914 0.050 0.000 2.287 293 V HA -0.213 3.901 4.120 -0.010 0.000 0.248 293 V C 2.545 178.659 176.094 0.033 0.000 1.053 293 V CA 1.643 63.964 62.300 0.035 0.000 1.027 293 V CB -0.684 31.157 31.823 0.030 0.000 0.646 293 V HN 0.444 nan 8.190 nan 0.000 0.447 294 N N -0.153 118.574 118.700 0.045 0.000 2.104 294 N HA -0.174 4.560 4.740 -0.010 0.000 0.190 294 N C 2.062 177.616 175.510 0.073 0.000 1.024 294 N CA 2.069 55.149 53.050 0.051 0.000 0.853 294 N CB -0.601 37.918 38.487 0.054 0.000 1.008 294 N HN 0.536 nan 8.380 nan 0.000 0.424 295 T N 0.211 114.832 114.554 0.112 0.000 2.833 295 T HA 0.013 4.357 4.350 -0.010 0.000 0.269 295 T C 1.799 176.484 174.700 -0.026 0.000 1.054 295 T CA 1.344 63.531 62.100 0.144 0.000 1.135 295 T CB -0.149 68.867 68.868 0.247 0.000 0.869 295 T HN 0.254 nan 8.240 nan 0.000 0.466 296 A N 0.537 123.335 122.820 -0.036 0.000 1.873 296 A HA 0.050 4.364 4.320 -0.010 0.000 0.215 296 A C 2.568 180.081 177.584 -0.118 0.000 1.186 296 A CA 1.662 53.632 52.037 -0.112 0.000 0.616 296 A CB -1.020 17.946 19.000 -0.058 0.000 0.823 296 A HN 0.426 nan 8.150 nan 0.000 0.442 297 V N 0.061 119.942 119.914 -0.054 0.000 2.287 297 V HA -0.305 3.809 4.120 -0.010 0.000 0.248 297 V C 3.077 179.132 176.094 -0.065 0.000 1.053 297 V CA 2.097 64.371 62.300 -0.043 0.000 1.027 297 V CB -1.301 30.516 31.823 -0.010 0.000 0.646 297 V HN 0.627 nan 8.190 nan 0.000 0.447 298 A N -0.348 122.437 122.820 -0.059 0.000 1.883 298 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 298 A C 2.226 179.698 177.584 -0.186 0.000 1.186 298 A CA 2.005 53.992 52.037 -0.084 0.000 0.624 298 A CB -0.603 18.383 19.000 -0.025 0.000 0.822 298 A HN 0.505 nan 8.150 nan 0.000 0.444 299 L N -0.727 120.333 121.223 -0.273 0.000 2.042 299 L HA -0.196 4.138 4.340 -0.010 0.000 0.210 299 L C 2.837 179.521 176.870 -0.310 0.000 1.076 299 L CA 1.875 56.486 54.840 -0.381 0.000 0.749 299 L CB -0.912 40.775 42.059 -0.619 0.000 0.893 299 L HN 0.385 nan 8.230 nan 0.000 0.432 300 T N 0.175 114.593 114.554 -0.227 0.000 2.737 300 T HA -0.138 4.206 4.350 -0.010 0.000 0.265 300 T C 1.958 176.617 174.700 -0.068 0.000 1.038 300 T CA 1.178 63.197 62.100 -0.135 0.000 1.144 300 T CB -0.278 68.567 68.868 -0.038 0.000 0.866 300 T HN 0.191 nan 8.240 nan 0.000 0.434 301 L N 0.991 122.182 121.223 -0.054 0.000 2.079 301 L HA -0.112 4.222 4.340 -0.010 0.000 0.210 301 L C 2.881 179.684 176.870 -0.112 0.000 1.081 301 L CA 1.104 55.926 54.840 -0.030 0.000 0.752 301 L CB -0.728 41.309 42.059 -0.037 0.000 0.896 301 L HN 0.287 nan 8.230 nan 0.000 0.433 302 S N -0.650 114.947 115.700 -0.172 0.000 2.368 302 S HA -0.211 4.253 4.470 -0.010 0.000 0.225 302 S C 2.166 176.600 174.600 -0.277 0.000 1.030 302 S CA 1.514 59.584 58.200 -0.215 0.000 0.999 302 S CB -0.332 62.742 63.200 -0.210 0.000 0.844 302 S HN 0.521 nan 8.310 nan 0.000 0.459 303 C N 0.576 119.672 119.300 -0.340 0.000 2.411 303 C HA 0.035 4.489 4.460 -0.010 0.000 0.279 303 C C 1.353 175.955 174.990 -0.647 0.000 1.288 303 C CA 0.364 59.074 59.018 -0.513 0.000 1.764 303 C CB -1.678 25.600 27.740 -0.770 0.000 1.974 303 C HN 0.623 nan 8.230 nan 0.000 0.498 304 F N 0.323 120.125 119.950 -0.246 0.000 2.925 304 F HA 0.445 4.965 4.527 -0.011 0.000 0.302 304 F C 1.480 177.068 175.800 -0.354 0.000 1.189 304 F CA 0.425 58.208 58.000 -0.361 0.000 1.346 304 F CB -0.390 38.254 39.000 -0.593 0.000 0.954 304 F HN 0.296 nan 8.300 nan 0.000 0.506 305 G N -0.587 107.728 108.800 -0.808 0.000 2.284 305 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.216 305 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.216 305 G C 0.493 175.093 174.900 -0.500 0.000 1.009 305 G CA -0.209 44.285 45.100 -1.010 0.000 0.625 305 G HN 0.219 nan 8.290 nan 0.000 0.501 306 T N 3.001 117.385 114.554 -0.284 0.000 2.784 306 T HA 0.460 4.804 4.350 -0.010 0.000 0.291 306 T C 0.294 174.894 174.700 -0.167 0.000 0.942 306 T CA 0.652 62.656 62.100 -0.161 0.000 1.161 306 T CB 0.746 69.553 68.868 -0.101 0.000 0.885 306 T HN 0.497 nan 8.240 nan 0.000 0.534 307 K N 2.583 122.917 120.400 -0.110 0.000 2.208 307 K HA 0.436 4.750 4.320 -0.010 0.000 0.247 307 K C 1.041 177.617 176.600 -0.039 0.000 0.953 307 K CA -1.020 55.222 56.287 -0.075 0.000 0.837 307 K CB 1.792 34.265 32.500 -0.045 0.000 1.131 307 K HN 0.320 nan 8.250 nan 0.000 0.431 308 R N 1.213 121.700 120.500 -0.022 0.000 2.235 308 R HA -0.122 4.212 4.340 -0.010 0.000 0.213 308 R C 1.404 177.703 176.300 -0.002 0.000 1.059 308 R CA 1.255 57.353 56.100 -0.002 0.000 0.997 308 R CB 0.068 30.378 30.300 0.018 0.000 0.884 308 R HN 0.738 nan 8.270 nan 0.000 0.462 309 E N 0.042 120.239 120.200 -0.006 0.000 2.427 309 E HA 0.082 4.426 4.350 -0.010 0.000 0.196 309 E C 0.512 177.094 176.600 -0.031 0.000 1.028 309 E CA 0.441 56.833 56.400 -0.013 0.000 0.864 309 E CB 0.300 29.995 29.700 -0.008 0.000 0.813 309 E HN 0.181 nan 8.360 nan 0.000 0.514 310 G N 0.179 108.962 108.800 -0.029 0.000 2.515 310 G HA2 -0.101 3.853 3.960 -0.010 0.000 0.686 310 G HA3 -0.101 3.853 3.960 -0.010 0.000 0.686 310 G C -1.390 173.496 174.900 -0.024 0.000 1.274 310 G CA -0.446 44.631 45.100 -0.038 0.000 0.874 310 G HN 0.147 nan 8.290 nan 0.000 0.631 311 N N 0.063 118.763 118.700 -0.001 0.000 2.761 311 N HA 0.820 5.554 4.740 -0.010 0.000 0.283 311 N C -0.850 174.753 175.510 0.154 0.000 1.377 311 N CA -0.096 53.000 53.050 0.077 0.000 0.791 311 N CB 2.118 40.641 38.487 0.060 0.000 1.540 311 N HN 1.291 nan 8.380 nan 0.000 0.539 312 H N -1.523 117.554 119.070 0.012 0.000 2.988 312 H HA 0.191 4.744 4.556 -0.005 0.000 0.284 312 H C -1.536 173.879 175.328 0.144 0.000 1.284 312 H CA -0.624 55.459 56.048 0.059 0.000 1.431 312 H CB 0.290 30.005 29.762 -0.078 0.000 1.954 312 H HN 0.197 nan 8.280 nan 0.000 0.509 313 K N 3.115 123.527 120.400 0.020 0.000 2.326 313 K HA 0.267 4.581 4.320 -0.010 0.000 0.275 313 K C -2.192 174.237 176.600 -0.285 0.000 1.018 313 K CA -1.436 54.791 56.287 -0.099 0.000 0.962 313 K CB 0.629 33.120 32.500 -0.017 0.000 0.953 313 K HN 0.521 nan 8.250 nan 0.000 0.475 314 P HA 0.161 nan 4.420 nan 0.000 0.276 314 P C -0.490 176.747 177.300 -0.104 0.000 1.252 314 P CA -0.100 62.896 63.100 -0.173 0.000 0.802 314 P CB 0.779 32.425 31.700 -0.091 0.000 1.035 315 E N -2.740 117.421 120.200 -0.064 0.000 3.870 315 E HA -0.156 4.188 4.350 -0.010 0.000 0.329 315 E C -0.327 176.230 176.600 -0.071 0.000 0.702 315 E CA 1.273 57.644 56.400 -0.049 0.000 1.174 315 E CB -1.922 27.750 29.700 -0.047 0.000 1.619 315 E HN 0.522 nan 8.360 nan 0.000 0.441 316 T N 1.106 115.594 114.554 -0.110 0.000 2.799 316 T HA 0.225 4.569 4.350 -0.010 0.000 0.286 316 T C -0.385 174.204 174.700 -0.185 0.000 0.973 316 T CA -0.524 61.451 62.100 -0.209 0.000 1.035 316 T CB 1.401 70.049 68.868 -0.366 0.000 0.932 316 T HN 0.047 nan 8.240 nan 0.000 0.469 317 D N 1.554 121.851 120.400 -0.172 0.000 2.274 317 D HA 0.195 4.829 4.640 -0.010 0.000 0.239 317 D C -0.160 176.071 176.300 -0.116 0.000 1.104 317 D CA -0.357 53.615 54.000 -0.048 0.000 0.840 317 D CB 0.912 41.704 40.800 -0.015 0.000 1.100 317 D HN 0.531 nan 8.370 nan 0.000 0.477 318 Y N 2.077 122.406 120.300 0.047 0.000 2.503 318 Y HA 0.181 4.731 4.550 0.000 0.000 0.278 318 Y C 1.180 177.097 175.900 0.028 0.000 1.111 318 Y CA 0.065 58.189 58.100 0.041 0.000 1.270 318 Y CB 0.370 38.864 38.460 0.058 0.000 1.063 318 Y HN 0.212 nan 8.280 nan 0.000 0.548 319 L N 0.000 121.324 121.223 0.168 0.000 2.949 319 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 319 L CA 0.000 54.899 54.840 0.098 0.000 0.813 319 L CB 0.000 42.106 42.059 0.079 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502