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 1d3v_1_B 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 TKREGNHK 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 0.000 176.694 176.600 0.157 0.000 0.988 6 K CA 0.000 56.342 56.287 0.091 0.000 0.838 6 K CB 0.000 32.579 32.500 0.132 0.000 1.064 7 P HA 0.380 nan 4.420 nan 0.000 0.276 7 P C -0.490 176.845 177.300 0.059 0.000 1.261 7 P CA -0.436 62.718 63.100 0.090 0.000 0.800 7 P CB 1.004 32.728 31.700 0.040 0.000 1.066 8 I N -0.137 120.412 120.570 -0.035 0.000 2.603 8 I HA 0.393 4.563 4.170 -0.000 0.000 0.300 8 I C 0.270 176.325 176.117 -0.103 0.000 1.017 8 I CA -0.691 60.518 61.300 -0.152 0.000 1.098 8 I CB 1.978 39.703 38.000 -0.460 0.000 1.279 8 I HN 0.369 nan 8.210 nan 0.000 0.437 9 E N 4.973 125.126 120.200 -0.080 0.000 2.244 9 E HA 0.442 4.792 4.350 -0.000 0.000 0.260 9 E C -1.497 175.082 176.600 -0.035 0.000 0.884 9 E CA -0.670 55.708 56.400 -0.037 0.000 0.777 9 E CB 1.257 30.956 29.700 -0.002 0.000 1.197 9 E HN 0.338 nan 8.360 nan 0.000 0.416 10 I N 5.385 125.940 120.570 -0.025 0.000 2.416 10 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 10 I C -0.207 175.928 176.117 0.030 0.000 1.051 10 I CA -0.009 61.286 61.300 -0.009 0.000 1.375 10 I CB 0.769 38.760 38.000 -0.015 0.000 1.407 10 I HN 0.569 nan 8.210 nan 0.000 0.516 11 I N 5.652 126.232 120.570 0.016 0.000 2.447 11 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 11 I C 0.506 176.649 176.117 0.042 0.000 1.023 11 I CA -0.572 60.732 61.300 0.007 0.000 1.083 11 I CB 1.758 39.709 38.000 -0.081 0.000 1.245 11 I HN 0.650 nan 8.210 nan 0.000 0.434 12 G N 4.371 113.211 108.800 0.067 0.000 2.353 12 G HA2 0.581 4.541 3.960 -0.000 0.000 0.284 12 G HA3 0.581 4.541 3.960 -0.000 0.000 0.284 12 G C -0.248 174.726 174.900 0.125 0.000 1.172 12 G CA -0.323 44.826 45.100 0.083 0.000 0.854 12 G HN 0.745 nan 8.290 nan 0.000 0.485 13 A N 4.625 127.567 122.820 0.204 0.000 3.105 13 A HA 0.611 4.931 4.320 -0.000 0.000 0.336 13 A C -2.241 175.597 177.584 0.423 0.000 1.042 13 A CA -1.256 51.023 52.037 0.404 0.000 0.851 13 A CB 1.131 20.330 19.000 0.333 0.000 1.068 13 A HN 0.471 nan 8.150 nan 0.000 0.477 14 P HA 0.202 nan 4.420 nan 0.000 0.237 14 P C -0.939 176.618 177.300 0.429 0.000 1.788 14 P CA 0.317 63.614 63.100 0.328 0.000 1.061 14 P CB -0.496 31.338 31.700 0.223 0.000 1.967 15 F N 2.211 122.233 119.950 0.120 0.000 2.546 15 F HA 0.443 4.970 4.527 -0.000 0.000 0.320 15 F C 0.771 176.550 175.800 -0.035 0.000 1.076 15 F CA -0.442 57.526 58.000 -0.054 0.000 0.928 15 F CB 2.303 41.075 39.000 -0.379 0.000 1.189 15 F HN 0.087 nan 8.300 nan 0.000 0.465 16 S N 2.307 117.582 115.700 -0.709 0.000 2.820 16 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 16 S C 0.706 174.939 174.600 -0.613 0.000 1.043 16 S CA -0.465 57.454 58.200 -0.469 0.000 1.245 16 S CB -0.023 63.032 63.200 -0.241 0.000 1.187 16 S HN 0.556 nan 8.310 nan 0.000 0.673 17 K N 1.781 121.476 120.400 -1.175 0.000 2.574 17 K HA 0.153 4.472 4.320 -0.000 0.000 0.193 17 K C 1.574 178.025 176.600 -0.248 0.000 1.035 17 K CA 0.887 56.789 56.287 -0.641 0.000 0.982 17 K CB -0.616 31.530 32.500 -0.590 0.000 0.795 17 K HN 0.578 nan 8.250 nan 0.000 0.491 18 G N 1.141 109.847 108.800 -0.158 0.000 2.985 18 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 18 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 18 G C 0.283 175.051 174.900 -0.220 0.000 1.165 18 G CA 0.102 45.208 45.100 0.009 0.000 0.776 18 G HN 0.381 nan 8.290 nan 0.000 0.541 19 Q N -2.272 117.340 119.800 -0.314 0.000 2.685 19 Q HA 0.490 4.830 4.340 -0.000 0.000 0.301 19 Q C -2.695 173.164 176.000 -0.235 0.000 0.924 19 Q CA -1.429 54.114 55.803 -0.434 0.000 0.755 19 Q CB 1.040 29.325 28.738 -0.756 0.000 1.470 19 Q HN -0.122 nan 8.270 nan 0.000 0.434 20 P HA -0.011 nan 4.420 nan 0.000 0.216 20 P C -0.636 176.611 177.300 -0.088 0.000 1.153 20 P CA 0.840 63.877 63.100 -0.105 0.000 0.844 20 P CB 0.247 31.906 31.700 -0.068 0.000 0.787 21 R N 0.020 120.472 120.500 -0.080 0.000 2.347 21 R HA 0.315 4.655 4.340 -0.000 0.000 0.304 21 R C 1.639 177.901 176.300 -0.064 0.000 1.072 21 R CA 0.221 56.289 56.100 -0.053 0.000 0.980 21 R CB 0.068 30.352 30.300 -0.027 0.000 0.986 21 R HN 0.098 nan 8.270 nan 0.000 0.448 22 G N 2.170 110.939 108.800 -0.053 0.000 2.484 22 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 22 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 22 G C 1.349 176.231 174.900 -0.031 0.000 1.130 22 G CA 0.445 45.512 45.100 -0.055 0.000 0.784 22 G HN 0.750 nan 8.290 nan 0.000 0.543 23 G N 1.038 109.829 108.800 -0.015 0.000 2.479 23 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 23 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 23 G C 1.847 176.755 174.900 0.013 0.000 1.115 23 G CA 1.530 46.632 45.100 0.002 0.000 0.757 23 G HN 0.687 nan 8.290 nan 0.000 0.560 24 V N -1.365 118.555 119.914 0.010 0.000 2.867 24 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 24 V C 2.100 178.222 176.094 0.046 0.000 1.099 24 V CA 1.951 64.270 62.300 0.031 0.000 1.122 24 V CB -0.587 31.257 31.823 0.035 0.000 0.708 24 V HN 0.492 nan 8.190 nan 0.000 0.490 25 E N 1.036 121.256 120.200 0.033 0.000 2.265 25 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 25 E C 1.874 178.518 176.600 0.073 0.000 0.996 25 E CA 1.248 57.688 56.400 0.066 0.000 0.832 25 E CB -0.206 29.522 29.700 0.047 0.000 0.756 25 E HN 0.691 nan 8.360 nan 0.000 0.491 26 K N 0.239 120.669 120.400 0.050 0.000 2.426 26 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 26 K C 1.997 178.625 176.600 0.046 0.000 1.028 26 K CA 0.346 56.660 56.287 0.045 0.000 1.047 26 K CB 0.341 32.860 32.500 0.031 0.000 0.821 26 K HN 0.095 nan 8.250 nan 0.000 0.513 27 G N 3.075 111.907 108.800 0.053 0.000 2.491 27 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 27 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 27 G C -1.010 173.919 174.900 0.048 0.000 1.180 27 G CA 0.784 45.914 45.100 0.050 0.000 0.774 27 G HN 0.219 nan 8.290 nan 0.000 0.562 28 P HA -0.043 nan 4.420 nan 0.000 0.215 28 P C 2.235 179.558 177.300 0.038 0.000 1.153 28 P CA 2.049 65.181 63.100 0.054 0.000 0.853 28 P CB -0.168 31.576 31.700 0.073 0.000 0.788 29 A N -0.153 122.689 122.820 0.038 0.000 1.902 29 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 29 A C 2.306 179.903 177.584 0.022 0.000 1.181 29 A CA 2.063 54.116 52.037 0.027 0.000 0.623 29 A CB -1.597 17.419 19.000 0.027 0.000 0.818 29 A HN 0.189 nan 8.150 nan 0.000 0.443 30 A N -0.252 122.582 122.820 0.024 0.000 1.898 30 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 30 A C 2.164 179.759 177.584 0.017 0.000 1.181 30 A CA 1.436 53.485 52.037 0.020 0.000 0.620 30 A CB -0.586 18.428 19.000 0.023 0.000 0.819 30 A HN 0.464 nan 8.150 nan 0.000 0.442 31 L N -1.099 120.135 121.223 0.018 0.000 2.046 31 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 31 L C 2.881 179.757 176.870 0.009 0.000 1.077 31 L CA 1.385 56.233 54.840 0.013 0.000 0.747 31 L CB -0.474 41.593 42.059 0.014 0.000 0.896 31 L HN 0.339 nan 8.230 nan 0.000 0.432 32 R N 0.126 120.633 120.500 0.011 0.000 2.092 32 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 32 R C 2.297 178.599 176.300 0.005 0.000 1.119 32 R CA 1.177 57.281 56.100 0.006 0.000 0.970 32 R CB -0.228 30.077 30.300 0.008 0.000 0.864 32 R HN 0.281 nan 8.270 nan 0.000 0.440 33 K N 0.681 121.085 120.400 0.007 0.000 2.283 33 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 33 K C 1.537 178.140 176.600 0.005 0.000 1.048 33 K CA 1.095 57.385 56.287 0.006 0.000 0.948 33 K CB 0.078 32.582 32.500 0.008 0.000 0.742 33 K HN 0.109 nan 8.250 nan 0.000 0.458 34 A N 0.339 123.163 122.820 0.006 0.000 2.238 34 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 34 A C 1.152 178.738 177.584 0.004 0.000 1.177 34 A CA 0.709 52.750 52.037 0.006 0.000 0.804 34 A CB -0.409 18.597 19.000 0.009 0.000 0.823 34 A HN 0.512 nan 8.150 nan 0.000 0.482 35 G N -1.237 107.563 108.800 0.001 0.000 2.137 35 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 35 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 35 G C 0.693 175.590 174.900 -0.005 0.000 1.002 35 G CA 0.505 45.603 45.100 -0.002 0.000 0.702 35 G HN 0.854 nan 8.290 nan 0.000 0.515 36 L N 0.386 121.606 121.223 -0.005 0.000 1.990 36 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 36 L C 2.798 179.656 176.870 -0.020 0.000 1.072 36 L CA 3.042 57.876 54.840 -0.010 0.000 0.755 36 L CB -0.730 41.325 42.059 -0.007 0.000 0.889 36 L HN 0.332 nan 8.230 nan 0.000 0.432 37 V N -0.499 119.401 119.914 -0.022 0.000 2.358 37 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 37 V C 2.539 178.614 176.094 -0.031 0.000 1.047 37 V CA 1.756 64.036 62.300 -0.033 0.000 1.035 37 V CB -0.685 31.122 31.823 -0.028 0.000 0.658 37 V HN 0.429 nan 8.190 nan 0.000 0.452 38 E N 0.300 120.488 120.200 -0.020 0.000 2.110 38 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 38 E C 2.183 178.774 176.600 -0.015 0.000 0.988 38 E CA 1.058 57.449 56.400 -0.016 0.000 0.804 38 E CB -0.272 29.422 29.700 -0.010 0.000 0.745 38 E HN 0.553 nan 8.360 nan 0.000 0.458 39 K N -0.012 120.380 120.400 -0.014 0.000 2.155 39 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 39 K C 2.013 178.604 176.600 -0.015 0.000 1.052 39 K CA 0.615 56.895 56.287 -0.010 0.000 0.948 39 K CB -0.039 32.458 32.500 -0.006 0.000 0.728 39 K HN 0.103 nan 8.250 nan 0.000 0.448 40 L N 1.041 122.244 121.223 -0.033 0.000 2.141 40 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 40 L C 1.871 178.713 176.870 -0.046 0.000 1.094 40 L CA 1.184 55.987 54.840 -0.062 0.000 0.763 40 L CB -0.148 41.833 42.059 -0.130 0.000 0.908 40 L HN 0.082 nan 8.230 nan 0.000 0.437 41 K N 0.045 120.425 120.400 -0.035 0.000 2.515 41 K HA -0.115 4.205 4.320 -0.000 0.000 0.196 41 K C 1.229 177.828 176.600 -0.003 0.000 1.038 41 K CA 0.660 56.936 56.287 -0.019 0.000 0.967 41 K CB 0.050 32.538 32.500 -0.020 0.000 0.780 41 K HN 0.401 nan 8.250 nan 0.000 0.483 42 E N 0.540 120.740 120.200 -0.000 0.000 2.479 42 E HA -0.030 4.319 4.350 -0.000 0.000 0.193 42 E C 0.526 177.136 176.600 0.017 0.000 1.049 42 E CA 0.207 56.610 56.400 0.006 0.000 0.870 42 E CB 0.405 30.107 29.700 0.003 0.000 0.944 42 E HN 0.310 nan 8.360 nan 0.000 0.492 43 T N -1.383 113.193 114.554 0.037 0.000 2.867 43 T HA 0.089 4.439 4.350 -0.000 0.000 0.286 43 T C 1.203 175.956 174.700 0.087 0.000 1.022 43 T CA -0.648 61.502 62.100 0.083 0.000 0.933 43 T CB 1.108 70.075 68.868 0.164 0.000 1.280 43 T HN 0.119 nan 8.240 nan 0.000 0.566 44 E N -0.929 119.338 120.200 0.112 0.000 2.427 44 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 44 E C -0.579 175.977 176.600 -0.073 0.000 1.028 44 E CA 0.097 56.487 56.400 -0.018 0.000 0.864 44 E CB -0.290 29.351 29.700 -0.099 0.000 0.813 44 E HN 0.651 nan 8.360 nan 0.000 0.514 45 Y N 1.567 121.859 120.300 -0.013 0.000 2.307 45 Y HA 0.259 4.809 4.550 -0.000 0.000 0.324 45 Y C 0.575 176.432 175.900 -0.072 0.000 1.238 45 Y CA -1.165 56.908 58.100 -0.045 0.000 1.280 45 Y CB 0.585 38.983 38.460 -0.103 0.000 1.248 45 Y HN -0.103 nan 8.280 nan 0.000 0.508 46 N N 1.206 119.960 118.700 0.091 0.000 2.472 46 N HA 0.304 5.044 4.740 -0.000 0.000 0.277 46 N C -1.084 174.425 175.510 -0.002 0.000 1.081 46 N CA -0.201 52.864 53.050 0.026 0.000 0.973 46 N CB 1.651 40.146 38.487 0.013 0.000 1.105 46 N HN 0.262 nan 8.380 nan 0.000 0.470 47 V N 2.677 122.571 119.914 -0.032 0.000 2.532 47 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 47 V C 0.489 176.555 176.094 -0.046 0.000 1.041 47 V CA -0.658 61.600 62.300 -0.069 0.000 0.926 47 V CB 1.795 33.564 31.823 -0.090 0.000 0.992 47 V HN 0.486 nan 8.190 nan 0.000 0.457 48 R N 2.048 122.520 120.500 -0.048 0.000 2.574 48 R HA 0.361 4.701 4.340 -0.000 0.000 0.288 48 R C -1.689 174.603 176.300 -0.014 0.000 1.004 48 R CA -0.558 55.528 56.100 -0.023 0.000 0.895 48 R CB 2.014 32.310 30.300 -0.007 0.000 1.191 48 R HN 0.803 nan 8.270 nan 0.000 0.444 49 D N 2.071 122.467 120.400 -0.007 0.000 2.427 49 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 49 D C 0.884 177.202 176.300 0.030 0.000 1.076 49 D CA -0.117 53.889 54.000 0.010 0.000 0.849 49 D CB 0.645 41.441 40.800 -0.008 0.000 1.052 49 D HN 0.561 nan 8.370 nan 0.000 0.515 50 H N 3.837 122.888 119.070 -0.033 0.000 2.491 50 H HA 0.045 4.601 4.556 -0.000 0.000 0.290 50 H C 0.822 176.127 175.328 -0.038 0.000 1.050 50 H CA 1.653 57.681 56.048 -0.033 0.000 1.309 50 H CB 0.384 30.127 29.762 -0.031 0.000 1.392 50 H HN 0.679 nan 8.280 nan 0.000 0.554 51 G N 0.705 109.549 108.800 0.073 0.000 2.610 51 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.304 51 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.304 51 G C -1.412 173.551 174.900 0.105 0.000 1.309 51 G CA -0.132 44.983 45.100 0.025 0.000 0.906 51 G HN 0.424 nan 8.290 nan 0.000 0.521 52 D N -0.066 120.355 120.400 0.036 0.000 2.225 52 D HA 0.614 5.253 4.640 -0.000 0.000 0.249 52 D C 0.935 177.202 176.300 -0.055 0.000 1.052 52 D CA -0.324 53.685 54.000 0.016 0.000 0.909 52 D CB 1.107 41.911 40.800 0.006 0.000 1.186 52 D HN 0.530 nan 8.370 nan 0.000 0.431 53 L N 0.934 122.045 121.223 -0.187 0.000 2.418 53 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 53 L C 0.241 176.732 176.870 -0.633 0.000 1.143 53 L CA -0.901 53.677 54.840 -0.438 0.000 0.809 53 L CB 0.901 42.535 42.059 -0.709 0.000 1.124 53 L HN 0.379 nan 8.230 nan 0.000 0.456 54 A N 2.818 125.336 122.820 -0.502 0.000 2.322 54 A HA 0.582 4.902 4.320 -0.000 0.000 0.327 54 A C -0.807 176.585 177.584 -0.320 0.000 1.394 54 A CA -0.440 51.401 52.037 -0.326 0.000 0.921 54 A CB -0.285 18.627 19.000 -0.148 0.000 1.153 54 A HN 0.427 nan 8.150 nan 0.000 0.523 55 F N 2.306 122.280 119.950 0.040 0.000 2.438 55 F HA 0.338 4.865 4.527 -0.000 0.000 0.356 55 F C 0.927 176.751 175.800 0.040 0.000 1.099 55 F CA -0.588 57.432 58.000 0.033 0.000 1.185 55 F CB 1.164 40.225 39.000 0.102 0.000 1.115 55 F HN 0.426 nan 8.300 nan 0.000 0.526 56 V N 0.836 120.859 119.914 0.182 0.000 2.415 56 V HA 0.204 4.324 4.120 -0.000 0.000 0.267 56 V C 0.007 176.174 176.094 0.122 0.000 1.042 56 V CA -0.723 61.641 62.300 0.105 0.000 1.000 56 V CB 0.479 32.330 31.823 0.046 0.000 1.015 56 V HN 0.647 nan 8.190 nan 0.000 0.478 57 D N 4.005 124.473 120.400 0.114 0.000 2.339 57 D HA 0.351 4.991 4.640 -0.000 0.000 0.245 57 D C -0.337 176.002 176.300 0.065 0.000 1.115 57 D CA -0.126 53.936 54.000 0.102 0.000 0.917 57 D CB 1.832 42.683 40.800 0.085 0.000 1.192 57 D HN 0.518 nan 8.370 nan 0.000 0.428 58 V N 6.410 126.359 119.914 0.059 0.000 2.293 58 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 58 V C -1.031 175.087 176.094 0.040 0.000 1.021 58 V CA -1.067 61.258 62.300 0.043 0.000 0.815 58 V CB 1.209 33.055 31.823 0.038 0.000 1.025 58 V HN 0.612 nan 8.190 nan 0.000 0.448 59 P HA -0.150 nan 4.420 nan 0.000 0.214 59 P C 0.280 177.598 177.300 0.031 0.000 1.163 59 P CA 1.195 64.312 63.100 0.029 0.000 0.889 59 P CB 0.266 31.981 31.700 0.025 0.000 0.790 60 N N 1.610 120.330 118.700 0.033 0.000 2.602 60 N HA 0.097 4.837 4.740 -0.000 0.000 0.238 60 N C -0.513 175.024 175.510 0.046 0.000 1.084 60 N CA 0.166 53.238 53.050 0.037 0.000 0.952 60 N CB 0.171 38.679 38.487 0.035 0.000 1.244 60 N HN 0.100 nan 8.380 nan 0.000 0.512 61 D N 0.829 121.260 120.400 0.051 0.000 2.656 61 D HA 0.131 4.771 4.640 -0.000 0.000 0.303 61 D C -0.513 175.833 176.300 0.076 0.000 1.199 61 D CA -0.233 53.807 54.000 0.066 0.000 0.797 61 D CB 0.352 41.188 40.800 0.062 0.000 1.170 61 D HN 0.056 nan 8.370 nan 0.000 0.509 62 S N 1.445 117.193 115.700 0.081 0.000 2.579 62 S HA 0.319 4.789 4.470 -0.000 0.000 0.275 62 S C -2.211 172.461 174.600 0.119 0.000 1.345 62 S CA -0.701 57.550 58.200 0.085 0.000 1.031 62 S CB 0.762 64.008 63.200 0.077 0.000 0.892 62 S HN 0.324 nan 8.310 nan 0.000 0.529 63 P HA 0.098 nan 4.420 nan 0.000 0.268 63 P C -0.826 176.589 177.300 0.192 0.000 1.205 63 P CA -0.150 63.032 63.100 0.137 0.000 0.771 63 P CB 0.214 31.963 31.700 0.081 0.000 0.858 64 F N 4.389 124.388 119.950 0.082 0.000 2.335 64 F HA 0.197 4.724 4.527 -0.000 0.000 0.365 64 F C 1.168 177.008 175.800 0.066 0.000 1.122 64 F CA 0.243 58.295 58.000 0.087 0.000 1.151 64 F CB -0.383 38.692 39.000 0.125 0.000 1.282 64 F HN 0.533 nan 8.300 nan 0.000 0.513 65 Q N 2.873 122.504 119.800 -0.282 0.000 1.823 65 Q HA -0.381 3.959 4.340 -0.000 0.000 0.353 65 Q C 1.070 177.021 176.000 -0.082 0.000 0.724 65 Q CA 2.117 57.767 55.803 -0.256 0.000 0.937 65 Q CB -1.432 27.065 28.738 -0.401 0.000 2.739 65 Q HN 0.779 nan 8.270 nan 0.000 0.718 66 I N 0.815 121.354 120.570 -0.051 0.000 3.645 66 I HA 0.080 4.250 4.170 -0.000 0.000 0.300 66 I C 0.208 176.354 176.117 0.048 0.000 1.260 66 I CA 0.172 61.471 61.300 -0.002 0.000 1.365 66 I CB 0.791 38.783 38.000 -0.013 0.000 1.077 66 I HN 0.177 nan 8.210 nan 0.000 0.439 67 V N 3.685 123.659 119.914 0.100 0.000 2.493 67 V HA -0.027 4.093 4.120 -0.000 0.000 0.292 67 V C 0.140 176.329 176.094 0.158 0.000 1.016 67 V CA 0.253 62.647 62.300 0.157 0.000 1.097 67 V CB -0.127 31.856 31.823 0.267 0.000 0.947 67 V HN 0.219 nan 8.190 nan 0.000 0.479 68 K N 4.520 124.990 120.400 0.117 0.000 2.143 68 K HA 0.361 4.681 4.320 -0.000 0.000 0.272 68 K C 0.532 177.201 176.600 0.115 0.000 1.001 68 K CA -0.637 55.707 56.287 0.095 0.000 0.915 68 K CB 0.399 32.928 32.500 0.048 0.000 1.047 68 K HN 0.668 nan 8.250 nan 0.000 0.458 69 N N 1.351 120.114 118.700 0.105 0.000 2.714 69 N HA -0.138 4.602 4.740 -0.000 0.000 0.252 69 N C -1.932 173.680 175.510 0.170 0.000 1.014 69 N CA 0.462 53.578 53.050 0.110 0.000 0.735 69 N CB -0.992 37.536 38.487 0.068 0.000 0.924 69 N HN 0.564 nan 8.380 nan 0.000 0.540 70 P HA -0.178 nan 4.420 nan 0.000 0.215 70 P C 1.248 178.643 177.300 0.159 0.000 1.157 70 P CA 1.364 64.653 63.100 0.314 0.000 0.863 70 P CB 0.148 32.040 31.700 0.320 0.000 0.787 71 R N -0.214 120.333 120.500 0.080 0.000 2.115 71 R HA 0.035 4.375 4.340 -0.000 0.000 0.226 71 R C 2.668 178.949 176.300 -0.031 0.000 1.100 71 R CA 1.303 57.397 56.100 -0.010 0.000 0.980 71 R CB -0.716 29.599 30.300 0.025 0.000 0.875 71 R HN 0.191 nan 8.270 nan 0.000 0.445 72 S N 0.378 116.104 115.700 0.044 0.000 2.371 72 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 72 S C 2.096 176.766 174.600 0.117 0.000 1.029 72 S CA 0.950 59.206 58.200 0.094 0.000 0.978 72 S CB 0.009 63.291 63.200 0.136 0.000 0.833 72 S HN 0.048 nan 8.310 nan 0.000 0.466 73 V N 1.711 121.714 119.914 0.149 0.000 2.358 73 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 73 V C 2.609 178.569 176.094 -0.223 0.000 1.047 73 V CA 1.868 64.252 62.300 0.140 0.000 1.035 73 V CB -1.429 30.588 31.823 0.325 0.000 0.658 73 V HN 0.570 nan 8.190 nan 0.000 0.452 74 G N -0.180 108.260 108.800 -0.600 0.000 2.418 74 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 74 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 74 G C 1.617 176.302 174.900 -0.359 0.000 1.158 74 G CA 1.165 45.669 45.100 -0.993 0.000 0.771 74 G HN 0.451 nan 8.290 nan 0.000 0.545 75 K N 0.978 121.203 120.400 -0.292 0.000 2.057 75 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 75 K C 2.700 179.144 176.600 -0.260 0.000 1.050 75 K CA 1.387 57.521 56.287 -0.255 0.000 0.935 75 K CB -0.605 31.813 32.500 -0.138 0.000 0.715 75 K HN 0.161 nan 8.250 nan 0.000 0.439 76 A N 1.022 123.674 122.820 -0.280 0.000 1.908 76 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 76 A C 1.939 179.316 177.584 -0.345 0.000 1.181 76 A CA 1.857 53.669 52.037 -0.375 0.000 0.627 76 A CB -0.647 17.648 19.000 -1.175 0.000 0.818 76 A HN 0.391 nan 8.150 nan 0.000 0.445 77 N N -0.658 117.840 118.700 -0.336 0.000 2.270 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 77 N C 1.765 177.079 175.510 -0.328 0.000 1.016 77 N CA 1.314 54.283 53.050 -0.135 0.000 0.870 77 N CB -0.200 38.391 38.487 0.173 0.000 0.979 77 N HN 0.780 nan 8.380 nan 0.000 0.431 78 E N 1.146 120.882 120.200 -0.773 0.000 2.106 78 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 78 E C 1.605 177.814 176.600 -0.653 0.000 0.984 78 E CA 0.892 56.427 56.400 -1.442 0.000 0.806 78 E CB 0.192 28.950 29.700 -1.571 0.000 0.750 78 E HN 0.402 nan 8.360 nan 0.000 0.458 79 Q N 0.096 119.679 119.800 -0.361 0.000 2.046 79 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 79 Q C 2.340 178.272 176.000 -0.114 0.000 0.975 79 Q CA 1.128 56.825 55.803 -0.176 0.000 0.836 79 Q CB -0.162 28.547 28.738 -0.049 0.000 0.896 79 Q HN 0.259 nan 8.270 nan 0.000 0.428 80 L N 1.023 122.215 121.223 -0.052 0.000 2.046 80 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 80 L C 2.190 179.048 176.870 -0.021 0.000 1.077 80 L CA 2.064 56.904 54.840 0.001 0.000 0.747 80 L CB -0.934 41.165 42.059 0.067 0.000 0.896 80 L HN 0.145 nan 8.230 nan 0.000 0.432 81 A N -0.322 122.473 122.820 -0.042 0.000 1.883 81 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 81 A C 2.476 180.061 177.584 0.001 0.000 1.186 81 A CA 2.198 54.255 52.037 0.032 0.000 0.624 81 A CB -1.301 17.746 19.000 0.079 0.000 0.822 81 A HN 0.595 nan 8.150 nan 0.000 0.444 82 A N -0.755 122.024 122.820 -0.068 0.000 1.933 82 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 82 A C 2.239 179.799 177.584 -0.040 0.000 1.175 82 A CA 1.864 53.871 52.037 -0.050 0.000 0.628 82 A CB -0.867 18.083 19.000 -0.083 0.000 0.814 82 A HN 0.417 nan 8.150 nan 0.000 0.444 83 V N -0.629 119.247 119.914 -0.064 0.000 2.307 83 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 83 V C 2.554 178.599 176.094 -0.082 0.000 1.045 83 V CA 1.843 64.083 62.300 -0.099 0.000 1.024 83 V CB -0.768 30.936 31.823 -0.198 0.000 0.651 83 V HN 0.357 nan 8.190 nan 0.000 0.449 84 V N 0.456 120.343 119.914 -0.045 0.000 2.295 84 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 84 V C 2.748 178.851 176.094 0.015 0.000 1.049 84 V CA 2.102 64.396 62.300 -0.010 0.000 1.024 84 V CB -1.128 30.724 31.823 0.049 0.000 0.648 84 V HN 0.560 nan 8.190 nan 0.000 0.447 85 A N -0.220 122.622 122.820 0.036 0.000 1.940 85 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 85 A C 2.183 179.779 177.584 0.021 0.000 1.176 85 A CA 2.159 54.223 52.037 0.044 0.000 0.631 85 A CB -0.487 18.543 19.000 0.050 0.000 0.814 85 A HN 0.567 nan 8.150 nan 0.000 0.446 86 E N 0.105 120.309 120.200 0.007 0.000 2.072 86 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 86 E C 2.168 178.775 176.600 0.012 0.000 0.985 86 E CA 2.144 58.548 56.400 0.007 0.000 0.801 86 E CB -0.583 29.121 29.700 0.006 0.000 0.750 86 E HN 0.675 nan 8.360 nan 0.000 0.452 87 T N -1.557 113.000 114.554 0.005 0.000 2.867 87 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 87 T C 1.706 176.422 174.700 0.026 0.000 1.057 87 T CA 0.846 62.953 62.100 0.012 0.000 1.136 87 T CB -0.178 68.686 68.868 -0.006 0.000 0.874 87 T HN 0.035 nan 8.240 nan 0.000 0.466 88 Q N 1.101 120.919 119.800 0.030 0.000 2.172 88 Q HA 0.031 4.370 4.340 -0.000 0.000 0.200 88 Q C 2.292 178.319 176.000 0.045 0.000 0.964 88 Q CA 1.138 56.982 55.803 0.069 0.000 0.855 88 Q CB -0.340 28.454 28.738 0.094 0.000 0.918 88 Q HN 0.663 nan 8.270 nan 0.000 0.444 89 K N 0.871 121.280 120.400 0.015 0.000 2.147 89 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 89 K C 0.728 177.338 176.600 0.017 0.000 1.049 89 K CA 0.946 57.234 56.287 0.001 0.000 0.936 89 K CB 0.181 32.682 32.500 0.002 0.000 0.722 89 K HN 0.091 nan 8.250 nan 0.000 0.446 90 N N 0.337 119.054 118.700 0.028 0.000 2.313 90 N HA 0.045 4.785 4.740 -0.000 0.000 0.207 90 N C 0.093 175.630 175.510 0.045 0.000 1.141 90 N CA 0.838 53.907 53.050 0.031 0.000 0.830 90 N CB 0.856 39.359 38.487 0.027 0.000 1.008 90 N HN 0.399 nan 8.380 nan 0.000 0.481 91 G N 1.461 110.301 108.800 0.066 0.000 2.295 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 91 G C 0.180 175.131 174.900 0.085 0.000 1.055 91 G CA 0.918 46.072 45.100 0.090 0.000 0.922 91 G HN 0.478 nan 8.290 nan 0.000 0.503 92 T N -2.225 112.375 114.554 0.077 0.000 2.908 92 T HA 0.744 5.093 4.350 -0.000 0.000 0.290 92 T C 0.210 174.945 174.700 0.058 0.000 1.034 92 T CA -1.102 61.036 62.100 0.062 0.000 1.010 92 T CB 2.293 71.183 68.868 0.036 0.000 1.068 92 T HN 0.474 nan 8.240 nan 0.000 0.481 93 I N 3.233 123.837 120.570 0.057 0.000 2.352 93 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 93 I C 0.889 177.009 176.117 0.005 0.000 1.036 93 I CA -0.548 60.782 61.300 0.050 0.000 1.336 93 I CB 1.146 39.227 38.000 0.135 0.000 1.407 93 I HN 0.847 nan 8.210 nan 0.000 0.497 94 S N 6.086 121.765 115.700 -0.036 0.000 2.545 94 S HA 0.548 5.017 4.470 -0.000 0.000 0.275 94 S C -0.420 174.175 174.600 -0.008 0.000 1.299 94 S CA -0.728 57.450 58.200 -0.038 0.000 1.048 94 S CB 1.570 64.732 63.200 -0.063 0.000 0.938 94 S HN 0.336 nan 8.310 nan 0.000 0.496 95 V N 3.980 123.897 119.914 0.004 0.000 2.349 95 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 95 V C -0.496 175.611 176.094 0.023 0.000 1.014 95 V CA -0.726 61.594 62.300 0.033 0.000 0.826 95 V CB 1.384 33.233 31.823 0.044 0.000 1.009 95 V HN 0.854 nan 8.190 nan 0.000 0.431 96 V N 6.753 126.687 119.914 0.034 0.000 2.370 96 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 96 V C 0.002 176.130 176.094 0.055 0.000 1.029 96 V CA -0.413 61.919 62.300 0.052 0.000 0.870 96 V CB 1.514 33.386 31.823 0.082 0.000 0.984 96 V HN 0.638 nan 8.190 nan 0.000 0.451 97 L N 5.395 126.654 121.223 0.060 0.000 2.257 97 L HA 0.646 4.986 4.340 -0.000 0.000 0.290 97 L C 0.948 177.871 176.870 0.089 0.000 1.044 97 L CA -0.074 54.801 54.840 0.059 0.000 0.810 97 L CB 0.909 42.998 42.059 0.051 0.000 1.193 97 L HN 0.721 nan 8.230 nan 0.000 0.425 98 G N 1.347 110.195 108.800 0.080 0.000 2.522 98 G HA2 0.690 4.650 3.960 -0.000 0.000 0.304 98 G HA3 0.690 4.650 3.960 -0.000 0.000 0.304 98 G C -0.026 174.936 174.900 0.105 0.000 1.210 98 G CA -0.147 45.018 45.100 0.108 0.000 0.960 98 G HN 0.928 nan 8.290 nan 0.000 0.497 99 G N -0.450 108.421 108.800 0.119 0.000 2.692 99 G HA2 0.271 4.231 3.960 -0.000 0.000 0.686 99 G HA3 0.271 4.231 3.960 -0.000 0.000 0.686 99 G C -0.346 174.645 174.900 0.152 0.000 1.243 99 G CA 0.095 45.294 45.100 0.165 0.000 0.782 99 G HN 1.287 nan 8.290 nan 0.000 0.625 100 D N -0.933 119.573 120.400 0.177 0.000 2.360 100 D HA 0.283 4.923 4.640 -0.000 0.000 0.242 100 D C 1.164 177.641 176.300 0.294 0.000 1.184 100 D CA -0.034 54.094 54.000 0.213 0.000 0.930 100 D CB 0.453 41.356 40.800 0.172 0.000 1.161 100 D HN 0.639 nan 8.370 nan 0.000 0.447 101 H N -1.066 118.146 119.070 0.235 0.000 2.560 101 H HA -0.098 4.458 4.556 -0.000 0.000 0.283 101 H C 1.609 177.078 175.328 0.235 0.000 1.028 101 H CA 0.564 56.733 56.048 0.200 0.000 1.221 101 H CB 0.343 30.217 29.762 0.187 0.000 1.363 101 H HN 0.498 nan 8.280 nan 0.000 0.594 102 S N -0.262 115.666 115.700 0.379 0.000 2.474 102 S HA -0.123 4.346 4.470 -0.000 0.000 0.235 102 S C 1.815 176.536 174.600 0.200 0.000 0.997 102 S CA 0.526 58.888 58.200 0.271 0.000 0.949 102 S CB -0.071 63.296 63.200 0.278 0.000 0.766 102 S HN 0.315 nan 8.310 nan 0.000 0.517 103 M N 1.354 121.073 119.600 0.199 0.000 2.686 103 M HA 0.300 4.780 4.480 -0.000 0.000 0.246 103 M C 2.169 178.576 176.300 0.178 0.000 1.096 103 M CA 0.476 55.838 55.300 0.103 0.000 1.076 103 M CB -1.672 30.970 32.600 0.069 0.000 1.504 103 M HN 0.573 nan 8.290 nan 0.000 0.524 104 A N 0.266 123.238 122.820 0.252 0.000 2.066 104 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 104 A C 2.200 179.920 177.584 0.227 0.000 1.157 104 A CA 0.740 52.934 52.037 0.263 0.000 0.670 104 A CB -0.557 18.608 19.000 0.275 0.000 0.804 104 A HN 0.437 nan 8.150 nan 0.000 0.453 105 I N -0.356 120.341 120.570 0.211 0.000 2.142 105 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 105 I C 2.706 178.981 176.117 0.264 0.000 1.078 105 I CA 1.388 62.810 61.300 0.203 0.000 1.343 105 I CB -0.645 37.458 38.000 0.172 0.000 1.046 105 I HN 0.388 nan 8.210 nan 0.000 0.405 106 G N -0.675 108.293 108.800 0.280 0.000 2.403 106 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 106 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 106 G C 1.767 176.802 174.900 0.225 0.000 1.154 106 G CA 0.921 46.200 45.100 0.298 0.000 0.784 106 G HN 0.356 nan 8.290 nan 0.000 0.538 107 S N 0.135 115.957 115.700 0.204 0.000 2.345 107 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 107 S C 2.397 177.145 174.600 0.246 0.000 1.031 107 S CA 0.996 59.335 58.200 0.232 0.000 0.996 107 S CB -0.262 63.109 63.200 0.285 0.000 0.882 107 S HN 0.349 nan 8.310 nan 0.000 0.445 108 I N 0.874 121.519 120.570 0.126 0.000 2.252 108 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 108 I C 2.595 178.781 176.117 0.116 0.000 1.102 108 I CA 0.949 62.234 61.300 -0.025 0.000 1.385 108 I CB -0.493 37.427 38.000 -0.133 0.000 1.064 108 I HN 0.269 nan 8.210 nan 0.000 0.414 109 S N 0.853 116.654 115.700 0.168 0.000 2.359 109 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 109 S C 2.086 176.817 174.600 0.219 0.000 1.035 109 S CA 1.613 59.933 58.200 0.200 0.000 1.018 109 S CB -0.689 62.693 63.200 0.304 0.000 0.876 109 S HN 0.652 nan 8.310 nan 0.000 0.448 110 G N -0.273 108.666 108.800 0.232 0.000 2.421 110 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 110 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 110 G C 1.102 176.138 174.900 0.226 0.000 1.143 110 G CA 0.738 45.954 45.100 0.193 0.000 0.784 110 G HN 0.661 nan 8.290 nan 0.000 0.541 111 H N 0.421 119.581 119.070 0.149 0.000 2.326 111 H HA 0.086 4.642 4.556 -0.000 0.000 0.301 111 H C 2.741 178.170 175.328 0.168 0.000 1.081 111 H CA 0.809 56.972 56.048 0.191 0.000 1.334 111 H CB 0.143 30.063 29.762 0.264 0.000 1.385 111 H HN 0.332 nan 8.280 nan 0.000 0.504 112 A N 0.860 123.798 122.820 0.196 0.000 2.172 112 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 112 A C 2.280 179.917 177.584 0.088 0.000 1.154 112 A CA 0.791 52.877 52.037 0.082 0.000 0.701 112 A CB -0.346 18.680 19.000 0.043 0.000 0.789 112 A HN 0.450 nan 8.150 nan 0.000 0.465 113 R N -1.021 119.545 120.500 0.109 0.000 2.115 113 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 113 R C 1.548 177.862 176.300 0.023 0.000 1.100 113 R CA 1.450 57.593 56.100 0.072 0.000 0.980 113 R CB -0.122 30.229 30.300 0.085 0.000 0.875 113 R HN 0.429 nan 8.270 nan 0.000 0.445 114 V N -1.166 118.749 119.914 0.001 0.000 3.085 114 V HA -0.010 4.110 4.120 -0.000 0.000 0.245 114 V C 0.063 175.951 176.094 -0.343 0.000 1.114 114 V CA 0.826 63.021 62.300 -0.175 0.000 1.108 114 V CB -0.032 31.650 31.823 -0.234 0.000 0.798 114 V HN 0.267 nan 8.190 nan 0.000 0.471 115 H N 0.907 120.043 119.070 0.111 0.000 2.348 115 H HA 0.257 4.813 4.556 -0.000 0.000 0.232 115 H C -1.906 173.417 175.328 -0.008 0.000 1.419 115 H CA -1.473 54.608 56.048 0.055 0.000 1.416 115 H CB 0.979 30.785 29.762 0.074 0.000 1.510 115 H HN 0.151 nan 8.280 nan 0.000 0.507 116 P HA -0.158 nan 4.420 nan 0.000 0.231 116 P C 0.456 177.772 177.300 0.027 0.000 1.158 116 P CA 1.045 64.168 63.100 0.039 0.000 0.763 116 P CB 0.457 32.175 31.700 0.029 0.000 0.805 117 D N -0.573 119.852 120.400 0.042 0.000 2.363 117 D HA 0.027 4.667 4.640 -0.000 0.000 0.214 117 D C 0.952 177.253 176.300 0.001 0.000 1.093 117 D CA -0.300 53.712 54.000 0.020 0.000 0.837 117 D CB -0.761 40.056 40.800 0.028 0.000 0.948 117 D HN 0.129 nan 8.370 nan 0.000 0.507 118 L N 0.850 122.061 121.223 -0.020 0.000 2.476 118 L HA 0.349 4.689 4.340 -0.000 0.000 0.264 118 L C 0.317 177.173 176.870 -0.024 0.000 1.224 118 L CA -1.386 53.418 54.840 -0.060 0.000 0.821 118 L CB 0.164 42.098 42.059 -0.207 0.000 1.101 118 L HN 0.193 nan 8.230 nan 0.000 0.488 119 C N -0.364 118.943 119.300 0.012 0.000 2.719 119 C HA 0.960 5.420 4.460 -0.000 0.000 0.327 119 C C -0.111 174.942 174.990 0.105 0.000 1.238 119 C CA -0.925 58.124 59.018 0.052 0.000 1.727 119 C CB 1.150 28.933 27.740 0.072 0.000 2.256 119 C HN 0.803 nan 8.230 nan 0.000 0.489 120 V N 1.657 121.644 119.914 0.121 0.000 2.588 120 V HA 0.521 4.640 4.120 -0.000 0.000 0.304 120 V C -0.405 175.798 176.094 0.181 0.000 1.042 120 V CA -0.290 62.122 62.300 0.186 0.000 0.877 120 V CB 1.623 33.551 31.823 0.175 0.000 0.996 120 V HN 0.829 nan 8.190 nan 0.000 0.425 121 I N 4.105 124.805 120.570 0.218 0.000 2.355 121 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 121 I C -0.899 175.354 176.117 0.226 0.000 0.999 121 I CA -0.242 61.166 61.300 0.181 0.000 1.163 121 I CB 1.375 39.462 38.000 0.144 0.000 1.316 121 I HN 0.631 nan 8.210 nan 0.000 0.454 122 W N 8.195 129.493 121.300 -0.005 0.000 2.282 122 W HA 0.481 5.141 4.660 -0.000 0.000 0.322 122 W C -1.414 175.137 176.519 0.053 0.000 1.011 122 W CA -0.538 56.834 57.345 0.045 0.000 1.392 122 W CB 1.512 30.962 29.460 -0.017 0.000 1.215 122 W HN 0.095 nan 8.180 nan 0.000 0.394 123 V N 6.873 126.729 119.914 -0.097 0.000 2.406 123 V HA 0.339 4.459 4.120 -0.000 0.000 0.272 123 V C -0.029 175.936 176.094 -0.215 0.000 1.043 123 V CA 0.170 62.296 62.300 -0.291 0.000 0.915 123 V CB 1.169 32.410 31.823 -0.971 0.000 0.988 123 V HN 0.471 nan 8.190 nan 0.000 0.466 124 D N 2.992 123.411 120.400 0.031 0.000 2.742 124 D HA 0.391 5.031 4.640 -0.000 0.000 0.262 124 D C 0.289 176.630 176.300 0.069 0.000 1.240 124 D CA 0.057 54.136 54.000 0.132 0.000 0.752 124 D CB 2.246 43.315 40.800 0.447 0.000 1.290 124 D HN 0.422 nan 8.370 nan 0.000 0.420 125 A N 0.882 123.681 122.820 -0.036 0.000 2.132 125 A HA 0.168 4.488 4.320 -0.000 0.000 0.213 125 A C 0.239 177.531 177.584 -0.485 0.000 1.154 125 A CA 0.996 52.864 52.037 -0.282 0.000 0.753 125 A CB -0.265 18.490 19.000 -0.409 0.000 0.826 125 A HN 0.511 nan 8.150 nan 0.000 0.469 126 H N -2.420 116.688 119.070 0.064 0.000 2.731 126 H HA 0.420 4.976 4.556 -0.000 0.000 0.368 126 H C 1.199 176.499 175.328 -0.046 0.000 1.168 126 H CA 0.085 56.131 56.048 -0.003 0.000 1.181 126 H CB 1.345 31.117 29.762 0.017 0.000 1.743 126 H HN 0.107 nan 8.280 nan 0.000 0.547 127 T N -2.667 111.804 114.554 -0.138 0.000 3.043 127 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 127 T C 0.138 174.682 174.700 -0.260 0.000 1.094 127 T CA 0.352 62.150 62.100 -0.504 0.000 1.127 127 T CB -0.216 68.258 68.868 -0.657 0.000 0.905 127 T HN 0.676 nan 8.240 nan 0.000 0.490 128 D N 0.347 120.707 120.400 -0.067 0.000 2.701 128 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 128 D C 0.084 176.310 176.300 -0.124 0.000 1.155 128 D CA 0.387 54.361 54.000 -0.045 0.000 0.649 128 D CB -1.624 39.242 40.800 0.109 0.000 1.050 128 D HN 0.577 nan 8.370 nan 0.000 0.425 129 I N -0.782 119.713 120.570 -0.125 0.000 3.856 129 I HA 0.014 4.184 4.170 -0.000 0.000 0.330 129 I C 0.313 176.374 176.117 -0.093 0.000 1.546 129 I CA -0.293 60.941 61.300 -0.110 0.000 1.132 129 I CB 0.140 38.078 38.000 -0.103 0.000 1.157 129 I HN -0.097 nan 8.210 nan 0.000 0.440 130 N N 1.762 120.412 118.700 -0.084 0.000 2.482 130 N HA 0.128 4.868 4.740 -0.000 0.000 0.260 130 N C 0.143 175.549 175.510 -0.173 0.000 1.236 130 N CA 0.495 53.488 53.050 -0.095 0.000 0.938 130 N CB 1.111 39.558 38.487 -0.066 0.000 1.128 130 N HN 0.231 nan 8.380 nan 0.000 0.448 131 T N -1.878 112.534 114.554 -0.235 0.000 2.948 131 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 131 T C -1.982 172.484 174.700 -0.390 0.000 1.019 131 T CA -1.822 59.974 62.100 -0.507 0.000 1.013 131 T CB 1.854 70.452 68.868 -0.450 0.000 1.117 131 T HN 0.103 nan 8.240 nan 0.000 0.533 132 P HA 0.020 nan 4.420 nan 0.000 0.220 132 P C 1.144 178.386 177.300 -0.096 0.000 1.144 132 P CA 0.952 63.938 63.100 -0.189 0.000 0.800 132 P CB -0.056 31.595 31.700 -0.083 0.000 0.772 133 L N -2.290 118.867 121.223 -0.109 0.000 2.513 133 L HA 0.073 4.413 4.340 -0.000 0.000 0.222 133 L C 2.056 178.888 176.870 -0.063 0.000 1.096 133 L CA 1.383 56.190 54.840 -0.055 0.000 0.857 133 L CB -0.914 41.138 42.059 -0.012 0.000 1.026 133 L HN 0.091 nan 8.230 nan 0.000 0.469 134 T N -5.237 109.268 114.554 -0.081 0.000 3.015 134 T HA -0.011 4.338 4.350 -0.000 0.000 0.250 134 T C 1.095 175.762 174.700 -0.055 0.000 1.057 134 T CA 0.032 62.093 62.100 -0.065 0.000 1.066 134 T CB -0.114 68.717 68.868 -0.062 0.000 0.959 134 T HN 0.040 nan 8.240 nan 0.000 0.488 135 T N 2.304 116.823 114.554 -0.058 0.000 2.940 135 T HA 0.256 4.606 4.350 -0.000 0.000 0.309 135 T C 1.330 176.017 174.700 -0.023 0.000 1.056 135 T CA 0.414 62.494 62.100 -0.034 0.000 1.137 135 T CB 0.711 69.566 68.868 -0.022 0.000 0.976 135 T HN 0.488 nan 8.240 nan 0.000 0.547 136 S N 1.699 117.391 115.700 -0.013 0.000 2.506 136 S HA 0.055 4.525 4.470 -0.000 0.000 0.219 136 S C 2.063 176.664 174.600 0.001 0.000 1.031 136 S CA 0.490 58.684 58.200 -0.010 0.000 0.911 136 S CB -0.060 63.133 63.200 -0.011 0.000 0.812 136 S HN 0.747 nan 8.310 nan 0.000 0.497 137 S N 0.838 116.545 115.700 0.011 0.000 2.456 137 S HA 0.461 4.931 4.470 -0.000 0.000 0.224 137 S C 1.877 176.493 174.600 0.028 0.000 1.035 137 S CA 0.813 59.026 58.200 0.022 0.000 0.940 137 S CB -0.632 62.592 63.200 0.041 0.000 0.799 137 S HN 1.498 nan 8.310 nan 0.000 0.508 138 G N 1.747 110.568 108.800 0.034 0.000 2.179 138 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 138 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 138 G C -0.266 174.673 174.900 0.065 0.000 0.977 138 G CA 0.051 45.178 45.100 0.046 0.000 0.641 138 G HN 0.550 nan 8.290 nan 0.000 0.533 139 N N 0.770 119.514 118.700 0.074 0.000 2.420 139 N HA 0.358 5.098 4.740 -0.000 0.000 0.262 139 N C 1.599 177.215 175.510 0.176 0.000 1.144 139 N CA -0.151 52.952 53.050 0.088 0.000 0.952 139 N CB 1.133 39.659 38.487 0.065 0.000 1.081 139 N HN 0.240 nan 8.380 nan 0.000 0.480 140 L N 1.649 122.957 121.223 0.141 0.000 2.353 140 L HA -0.162 4.177 4.340 -0.000 0.000 0.220 140 L C 1.906 178.912 176.870 0.227 0.000 1.133 140 L CA 0.912 55.841 54.840 0.148 0.000 0.798 140 L CB -0.471 41.658 42.059 0.117 0.000 0.922 140 L HN 0.724 nan 8.230 nan 0.000 0.445 141 H N -2.534 116.593 119.070 0.096 0.000 2.559 141 H HA 0.042 4.598 4.556 -0.000 0.000 0.273 141 H C 1.604 177.009 175.328 0.129 0.000 1.000 141 H CA 0.429 56.562 56.048 0.141 0.000 1.195 141 H CB -0.002 29.851 29.762 0.152 0.000 1.368 141 H HN 0.203 nan 8.280 nan 0.000 0.592 142 G N 0.118 108.992 108.800 0.124 0.000 3.690 142 G HA2 0.112 4.072 3.960 -0.000 0.000 0.283 142 G HA3 0.112 4.072 3.960 -0.000 0.000 0.283 142 G C 0.510 175.422 174.900 0.019 0.000 1.057 142 G CA -0.315 44.763 45.100 -0.037 0.000 0.821 142 G HN 0.460 nan 8.290 nan 0.000 0.526 143 Q N -0.290 119.554 119.800 0.073 0.000 2.081 143 Q HA 0.085 4.425 4.340 -0.000 0.000 0.220 143 Q C -1.176 174.923 176.000 0.165 0.000 0.775 143 Q CA -0.598 55.257 55.803 0.087 0.000 0.983 143 Q CB 1.150 29.976 28.738 0.146 0.000 1.188 143 Q HN 0.267 nan 8.270 nan 0.000 0.458 144 P HA -0.184 nan 4.420 nan 0.000 0.216 144 P C 1.345 178.723 177.300 0.131 0.000 1.153 144 P CA 1.276 64.463 63.100 0.144 0.000 0.858 144 P CB 0.142 31.964 31.700 0.204 0.000 0.789 145 V N 0.531 120.415 119.914 -0.050 0.000 2.594 145 V HA -0.181 3.938 4.120 -0.000 0.000 0.253 145 V C 2.875 178.952 176.094 -0.028 0.000 1.069 145 V CA 1.873 64.080 62.300 -0.154 0.000 1.082 145 V CB -1.731 29.860 31.823 -0.387 0.000 0.680 145 V HN 0.128 nan 8.190 nan 0.000 0.469 146 A N -0.575 122.253 122.820 0.012 0.000 2.015 146 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 146 A C 1.871 179.446 177.584 -0.014 0.000 1.163 146 A CA 1.429 53.439 52.037 -0.045 0.000 0.646 146 A CB -0.561 18.293 19.000 -0.243 0.000 0.806 146 A HN 0.508 nan 8.150 nan 0.000 0.448 147 F N -0.745 119.197 119.950 -0.014 0.000 2.743 147 F HA 0.213 4.740 4.527 -0.000 0.000 0.297 147 F C 1.685 177.471 175.800 -0.024 0.000 1.131 147 F CA 0.486 58.492 58.000 0.011 0.000 1.426 147 F CB -0.013 38.927 39.000 -0.101 0.000 1.116 147 F HN 0.086 nan 8.300 nan 0.000 0.583 148 L N -1.115 120.185 121.223 0.130 0.000 2.470 148 L HA 0.148 4.488 4.340 -0.000 0.000 0.219 148 L C 0.687 177.563 176.870 0.009 0.000 1.071 148 L CA 0.090 54.963 54.840 0.055 0.000 0.850 148 L CB 0.054 42.144 42.059 0.051 0.000 1.040 148 L HN -0.098 nan 8.230 nan 0.000 0.475 149 L N 1.377 122.599 121.223 -0.002 0.000 2.410 149 L HA 0.019 4.359 4.340 -0.000 0.000 0.273 149 L C 1.252 178.105 176.870 -0.027 0.000 1.144 149 L CA 0.188 55.016 54.840 -0.019 0.000 0.863 149 L CB 1.092 43.138 42.059 -0.022 0.000 1.140 149 L HN 0.185 nan 8.230 nan 0.000 0.463 150 K N 2.226 122.608 120.400 -0.030 0.000 2.097 150 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 150 K C 1.381 177.953 176.600 -0.046 0.000 1.049 150 K CA 1.389 57.652 56.287 -0.040 0.000 0.933 150 K CB 0.142 32.622 32.500 -0.032 0.000 0.717 150 K HN 0.548 nan 8.250 nan 0.000 0.442 151 E N 0.404 120.584 120.200 -0.034 0.000 2.338 151 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 151 E C 1.032 177.612 176.600 -0.033 0.000 1.007 151 E CA 0.597 56.977 56.400 -0.032 0.000 0.849 151 E CB 0.123 29.809 29.700 -0.022 0.000 0.774 151 E HN 0.031 nan 8.360 nan 0.000 0.506 152 L N 0.327 121.530 121.223 -0.033 0.000 2.607 152 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 152 L C 0.477 177.269 176.870 -0.131 0.000 1.123 152 L CA 0.266 55.095 54.840 -0.018 0.000 0.890 152 L CB -0.278 41.818 42.059 0.062 0.000 1.103 152 L HN -0.107 nan 8.230 nan 0.000 0.468 153 K N 0.237 120.541 120.400 -0.160 0.000 2.436 153 K HA 0.271 4.590 4.320 -0.000 0.000 0.282 153 K C 1.137 177.571 176.600 -0.277 0.000 1.044 153 K CA 0.939 57.074 56.287 -0.253 0.000 1.028 153 K CB -0.004 32.398 32.500 -0.163 0.000 0.919 153 K HN 0.303 nan 8.250 nan 0.000 0.474 154 G N 3.798 112.343 108.800 -0.425 0.000 2.143 154 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 154 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 154 G C 0.515 175.256 174.900 -0.265 0.000 0.981 154 G CA 0.205 45.112 45.100 -0.321 0.000 0.665 154 G HN 0.647 nan 8.290 nan 0.000 0.528 155 K N -0.598 119.617 120.400 -0.308 0.000 2.393 155 K HA 0.344 4.664 4.320 -0.000 0.000 0.193 155 K C 0.594 177.223 176.600 0.048 0.000 1.026 155 K CA 0.767 57.007 56.287 -0.079 0.000 1.064 155 K CB -0.041 32.481 32.500 0.036 0.000 0.833 155 K HN 0.815 nan 8.250 nan 0.000 0.521 156 F N -0.315 119.582 119.950 -0.089 0.000 2.668 156 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 156 F C -2.852 172.929 175.800 -0.032 0.000 1.117 156 F CA -2.843 55.116 58.000 -0.068 0.000 0.951 156 F CB 0.223 39.157 39.000 -0.109 0.000 1.323 156 F HN -0.277 nan 8.300 nan 0.000 0.451 157 P HA 0.073 nan 4.420 nan 0.000 0.269 157 P C -0.858 176.583 177.300 0.235 0.000 1.215 157 P CA -0.102 63.139 63.100 0.234 0.000 0.780 157 P CB 0.727 32.646 31.700 0.364 0.000 0.898 158 D N 0.811 121.269 120.400 0.097 0.000 2.450 158 D HA 0.089 4.729 4.640 -0.000 0.000 0.247 158 D C 0.034 176.228 176.300 -0.177 0.000 1.162 158 D CA 0.260 54.258 54.000 -0.003 0.000 0.879 158 D CB 0.723 41.514 40.800 -0.016 0.000 1.163 158 D HN 0.031 nan 8.370 nan 0.000 0.472 159 V N 5.132 124.962 119.914 -0.140 0.000 2.407 159 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 159 V C -1.994 174.044 176.094 -0.094 0.000 1.037 159 V CA -1.748 60.309 62.300 -0.406 0.000 0.900 159 V CB 1.367 33.227 31.823 0.061 0.000 0.983 159 V HN 0.356 nan 8.190 nan 0.000 0.459 160 P HA 0.202 nan 4.420 nan 0.000 0.261 160 P C 0.937 178.291 177.300 0.090 0.000 1.183 160 P CA 1.419 64.495 63.100 -0.041 0.000 0.761 160 P CB 0.419 32.090 31.700 -0.048 0.000 0.785 161 G N 1.987 110.814 108.800 0.045 0.000 2.194 161 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 161 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 161 G C 0.324 175.132 174.900 -0.154 0.000 0.987 161 G CA -0.416 44.623 45.100 -0.102 0.000 0.635 161 G HN 0.447 nan 8.290 nan 0.000 0.520 162 F N 1.791 121.829 119.950 0.148 0.000 2.735 162 F HA 0.318 4.845 4.527 -0.000 0.000 0.304 162 F C 2.033 177.743 175.800 -0.150 0.000 1.119 162 F CA 0.503 58.498 58.000 -0.009 0.000 1.280 162 F CB 0.732 39.754 39.000 0.036 0.000 0.994 162 F HN 0.217 nan 8.300 nan 0.000 0.520 163 S N 0.357 116.148 115.700 0.152 0.000 2.474 163 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 163 S C 1.741 176.382 174.600 0.068 0.000 0.997 163 S CA 0.676 58.929 58.200 0.088 0.000 0.949 163 S CB -0.753 62.510 63.200 0.105 0.000 0.766 163 S HN 0.683 nan 8.310 nan 0.000 0.517 164 W N 1.817 123.162 121.300 0.074 0.000 2.800 164 W HA 0.346 5.005 4.660 -0.000 0.000 0.249 164 W C -0.390 176.180 176.519 0.085 0.000 1.294 164 W CA -0.459 56.920 57.345 0.057 0.000 1.402 164 W CB -0.971 28.504 29.460 0.026 0.000 1.126 164 W HN -0.015 nan 8.180 nan 0.000 0.652 165 V N 3.132 122.577 119.914 -0.782 0.000 2.555 165 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 165 V C 0.212 176.162 176.094 -0.240 0.000 1.044 165 V CA 0.510 62.390 62.300 -0.701 0.000 1.026 165 V CB 1.006 32.420 31.823 -0.682 0.000 0.981 165 V HN -0.053 nan 8.190 nan 0.000 0.480 166 T N 6.812 121.281 114.554 -0.141 0.000 2.815 166 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 166 T C -2.539 172.133 174.700 -0.046 0.000 1.000 166 T CA -1.091 60.971 62.100 -0.062 0.000 0.958 166 T CB 1.513 70.374 68.868 -0.011 0.000 0.944 166 T HN 0.451 nan 8.240 nan 0.000 0.442 167 P HA 0.033 nan 4.420 nan 0.000 0.258 167 P C 0.725 178.014 177.300 -0.017 0.000 1.172 167 P CA -0.091 62.990 63.100 -0.032 0.000 0.762 167 P CB 0.050 31.721 31.700 -0.049 0.000 0.764 168 C N 3.210 122.507 119.300 -0.005 0.000 3.228 168 C HA 0.478 4.937 4.460 -0.000 0.000 0.290 168 C C 0.767 175.754 174.990 -0.006 0.000 1.301 168 C CA -0.573 58.445 59.018 0.000 0.000 1.703 168 C CB -1.447 26.302 27.740 0.016 0.000 2.141 168 C HN 0.550 nan 8.230 nan 0.000 0.656 169 I N 0.204 120.768 120.570 -0.011 0.000 2.730 169 I HA 0.768 4.938 4.170 -0.000 0.000 0.298 169 I C -0.327 175.779 176.117 -0.017 0.000 1.089 169 I CA -0.445 60.847 61.300 -0.014 0.000 1.041 169 I CB 2.259 40.249 38.000 -0.017 0.000 1.235 169 I HN 0.119 nan 8.210 nan 0.000 0.423 170 S N 3.449 119.141 115.700 -0.014 0.000 2.651 170 S HA 0.679 5.149 4.470 -0.000 0.000 0.291 170 S C 1.169 175.765 174.600 -0.006 0.000 1.141 170 S CA -0.205 57.987 58.200 -0.013 0.000 1.027 170 S CB 1.763 64.956 63.200 -0.013 0.000 1.043 170 S HN 1.073 nan 8.310 nan 0.000 0.530 171 A N 1.537 124.356 122.820 -0.003 0.000 2.009 171 A HA -0.213 4.107 4.320 -0.000 0.000 0.222 171 A C 1.988 179.603 177.584 0.051 0.000 1.175 171 A CA 2.079 54.123 52.037 0.011 0.000 0.651 171 A CB -1.016 17.989 19.000 0.009 0.000 0.815 171 A HN 0.976 nan 8.150 nan 0.000 0.459 172 K N -1.318 119.116 120.400 0.056 0.000 2.444 172 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 172 K C -0.262 176.387 176.600 0.080 0.000 1.024 172 K CA 0.845 57.194 56.287 0.102 0.000 1.077 172 K CB 0.143 32.654 32.500 0.017 0.000 0.833 172 K HN 0.254 nan 8.250 nan 0.000 0.517 173 D N 1.011 121.444 120.400 0.055 0.000 2.363 173 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 173 D C -0.029 176.312 176.300 0.069 0.000 1.093 173 D CA 0.082 54.108 54.000 0.044 0.000 0.837 173 D CB 0.623 41.429 40.800 0.010 0.000 0.948 173 D HN 0.326 nan 8.370 nan 0.000 0.507 174 I N 0.447 121.057 120.570 0.067 0.000 2.730 174 I HA 0.347 4.517 4.170 -0.000 0.000 0.298 174 I C -1.601 174.510 176.117 -0.010 0.000 1.089 174 I CA -0.802 60.493 61.300 -0.008 0.000 1.041 174 I CB 2.456 40.352 38.000 -0.173 0.000 1.235 174 I HN -0.413 nan 8.210 nan 0.000 0.423 175 V N 6.633 126.534 119.914 -0.023 0.000 2.638 175 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 175 V C -1.238 174.875 176.094 0.033 0.000 1.052 175 V CA -0.515 61.799 62.300 0.024 0.000 0.885 175 V CB 1.808 33.717 31.823 0.145 0.000 0.999 175 V HN 0.536 nan 8.190 nan 0.000 0.424 176 Y N 4.461 124.872 120.300 0.185 0.000 2.334 176 Y HA 0.712 5.262 4.550 -0.000 0.000 0.328 176 Y C 0.230 176.276 175.900 0.244 0.000 1.130 176 Y CA -0.747 57.481 58.100 0.213 0.000 1.163 176 Y CB 1.530 40.075 38.460 0.143 0.000 1.207 176 Y HN 0.412 nan 8.280 nan 0.000 0.471 177 I N 1.451 122.238 120.570 0.362 0.000 2.512 177 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 177 I C 0.410 176.611 176.117 0.140 0.000 1.069 177 I CA -0.430 61.007 61.300 0.228 0.000 1.056 177 I CB 2.046 40.099 38.000 0.088 0.000 1.229 177 I HN 0.813 nan 8.210 nan 0.000 0.429 178 G N 5.104 113.978 108.800 0.124 0.000 2.184 178 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 178 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 178 G C 0.176 175.088 174.900 0.021 0.000 0.995 178 G CA -0.710 44.425 45.100 0.058 0.000 0.651 178 G HN 0.460 nan 8.290 nan 0.000 0.511 179 L N 0.626 121.860 121.223 0.018 0.000 2.593 179 L HA 0.265 4.605 4.340 -0.000 0.000 0.287 179 L C 1.744 178.560 176.870 -0.089 0.000 1.243 179 L CA 1.474 56.264 54.840 -0.082 0.000 0.890 179 L CB 0.297 42.260 42.059 -0.159 0.000 1.134 179 L HN 0.611 nan 8.230 nan 0.000 0.502 180 R N 0.436 120.852 120.500 -0.140 0.000 2.371 180 R HA 0.108 4.448 4.340 -0.000 0.000 0.261 180 R C -0.677 175.547 176.300 -0.125 0.000 0.768 180 R CA -0.305 55.729 56.100 -0.111 0.000 0.992 180 R CB 0.278 30.532 30.300 -0.076 0.000 1.687 180 R HN 0.549 nan 8.270 nan 0.000 0.463 181 D N 1.470 121.768 120.400 -0.169 0.000 2.517 181 D HA 0.237 4.877 4.640 -0.000 0.000 0.263 181 D C -1.327 174.964 176.300 -0.015 0.000 1.233 181 D CA -0.236 53.714 54.000 -0.083 0.000 0.849 181 D CB 1.609 42.371 40.800 -0.063 0.000 1.261 181 D HN 0.059 nan 8.370 nan 0.000 0.516 182 V N 2.459 122.332 119.914 -0.068 0.000 2.370 182 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 182 V C 0.381 176.446 176.094 -0.050 0.000 1.023 182 V CA -0.933 61.322 62.300 -0.075 0.000 0.857 182 V CB 1.577 33.317 31.823 -0.138 0.000 0.985 182 V HN 0.289 nan 8.190 nan 0.000 0.443 183 D N 6.104 126.489 120.400 -0.025 0.000 2.382 183 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 183 D C -1.447 174.850 176.300 -0.004 0.000 1.146 183 D CA -1.530 52.460 54.000 -0.017 0.000 0.897 183 D CB 1.323 42.114 40.800 -0.014 0.000 1.197 183 D HN 0.239 nan 8.370 nan 0.000 0.432 184 P HA -0.124 nan 4.420 nan 0.000 0.216 184 P C 1.386 178.732 177.300 0.077 0.000 1.153 184 P CA 1.494 64.612 63.100 0.029 0.000 0.858 184 P CB 0.191 31.893 31.700 0.002 0.000 0.789 185 G N -0.316 108.503 108.800 0.033 0.000 2.408 185 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 185 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 185 G C 1.448 176.393 174.900 0.076 0.000 1.150 185 G CA 0.534 45.656 45.100 0.037 0.000 0.776 185 G HN 0.292 nan 8.290 nan 0.000 0.542 186 E N -0.672 119.548 120.200 0.033 0.000 2.106 186 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 186 E C 2.108 178.710 176.600 0.003 0.000 0.984 186 E CA 0.489 56.885 56.400 -0.007 0.000 0.806 186 E CB -0.258 29.407 29.700 -0.058 0.000 0.750 186 E HN 0.564 nan 8.360 nan 0.000 0.458 187 H N -0.315 118.718 119.070 -0.063 0.000 2.357 187 H HA -0.165 4.391 4.556 -0.000 0.000 0.301 187 H C 2.025 177.334 175.328 -0.031 0.000 1.082 187 H CA 1.458 57.453 56.048 -0.088 0.000 1.342 187 H CB -0.002 29.715 29.762 -0.075 0.000 1.389 187 H HN 0.221 nan 8.280 nan 0.000 0.511 188 Y N 1.247 121.524 120.300 -0.037 0.000 2.165 188 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 188 Y C 2.489 178.330 175.900 -0.098 0.000 1.155 188 Y CA 1.778 59.836 58.100 -0.070 0.000 1.164 188 Y CB -0.465 37.983 38.460 -0.020 0.000 0.978 188 Y HN 0.126 nan 8.280 nan 0.000 0.513 189 I N 0.541 121.122 120.570 0.019 0.000 2.202 189 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 189 I C 2.437 178.472 176.117 -0.136 0.000 1.091 189 I CA 1.827 63.100 61.300 -0.045 0.000 1.368 189 I CB -0.494 37.522 38.000 0.026 0.000 1.058 189 I HN 0.388 nan 8.210 nan 0.000 0.410 190 I N -1.430 119.051 120.570 -0.148 0.000 2.493 190 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 190 I C 2.209 178.239 176.117 -0.144 0.000 1.160 190 I CA 1.276 62.507 61.300 -0.114 0.000 1.445 190 I CB -0.425 37.501 38.000 -0.124 0.000 1.086 190 I HN 0.038 nan 8.210 nan 0.000 0.433 191 K N 1.271 121.502 120.400 -0.280 0.000 2.116 191 K HA 0.030 4.349 4.320 -0.000 0.000 0.203 191 K C 2.138 178.581 176.600 -0.260 0.000 1.052 191 K CA 1.561 57.683 56.287 -0.275 0.000 0.952 191 K CB -0.762 31.503 32.500 -0.390 0.000 0.729 191 K HN 0.352 nan 8.250 nan 0.000 0.446 192 T N 1.820 116.154 114.554 -0.366 0.000 2.777 192 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 192 T C 1.617 176.207 174.700 -0.182 0.000 1.040 192 T CA 0.864 62.758 62.100 -0.344 0.000 1.141 192 T CB -0.039 68.509 68.868 -0.532 0.000 0.868 192 T HN -0.051 nan 8.240 nan 0.000 0.444 193 L N 0.440 121.579 121.223 -0.139 0.000 2.554 193 L HA 0.348 4.688 4.340 -0.000 0.000 0.226 193 L C 1.692 178.533 176.870 -0.049 0.000 1.137 193 L CA 0.517 55.313 54.840 -0.073 0.000 0.863 193 L CB -0.942 41.089 42.059 -0.047 0.000 0.985 193 L HN 0.456 nan 8.230 nan 0.000 0.451 194 G N 0.595 109.358 108.800 -0.062 0.000 2.298 194 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 194 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 194 G C 0.271 175.163 174.900 -0.014 0.000 1.075 194 G CA 0.034 45.108 45.100 -0.043 0.000 0.960 194 G HN 0.289 nan 8.290 nan 0.000 0.502 195 I N -0.227 120.353 120.570 0.016 0.000 2.474 195 I HA 0.244 4.413 4.170 -0.000 0.000 0.287 195 I C 0.818 176.945 176.117 0.016 0.000 1.048 195 I CA -0.736 60.597 61.300 0.055 0.000 1.383 195 I CB 1.094 39.171 38.000 0.129 0.000 1.412 195 I HN 0.053 nan 8.210 nan 0.000 0.531 196 K N 7.338 127.658 120.400 -0.134 0.000 2.339 196 K HA 0.233 4.553 4.320 -0.000 0.000 0.286 196 K C -1.226 175.266 176.600 -0.180 0.000 1.050 196 K CA 0.208 56.242 56.287 -0.420 0.000 0.956 196 K CB 0.230 32.188 32.500 -0.903 0.000 0.990 196 K HN 0.424 nan 8.250 nan 0.000 0.475 197 Y N 1.280 121.383 120.300 -0.328 0.000 2.609 197 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 197 Y C -1.525 174.112 175.900 -0.438 0.000 1.129 197 Y CA -1.671 56.335 58.100 -0.157 0.000 1.040 197 Y CB 0.977 39.439 38.460 0.003 0.000 1.310 197 Y HN 0.303 nan 8.280 nan 0.000 0.460 198 F N 2.334 122.421 119.950 0.229 0.000 2.564 198 F HA 0.495 5.022 4.527 -0.000 0.000 0.368 198 F C 0.451 176.358 175.800 0.178 0.000 1.127 198 F CA -0.678 57.401 58.000 0.131 0.000 1.170 198 F CB 1.366 40.384 39.000 0.030 0.000 1.397 198 F HN 0.743 nan 8.300 nan 0.000 0.493 199 S N 2.093 118.000 115.700 0.345 0.000 2.626 199 S HA 0.146 4.616 4.470 -0.000 0.000 0.257 199 S C 1.515 176.200 174.600 0.142 0.000 1.288 199 S CA -0.701 57.605 58.200 0.177 0.000 0.980 199 S CB 0.698 63.957 63.200 0.099 0.000 0.975 199 S HN 0.487 nan 8.310 nan 0.000 0.577 200 M N 0.763 120.409 119.600 0.075 0.000 2.346 200 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 200 M C 2.139 178.479 176.300 0.067 0.000 1.064 200 M CA 1.413 56.751 55.300 0.063 0.000 1.083 200 M CB -2.326 30.295 32.600 0.034 0.000 1.399 200 M HN 0.824 nan 8.290 nan 0.000 0.435 201 T N 0.122 114.718 114.554 0.071 0.000 2.821 201 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 201 T C 1.705 176.453 174.700 0.081 0.000 1.046 201 T CA 1.321 63.459 62.100 0.064 0.000 1.139 201 T CB -0.036 68.868 68.868 0.059 0.000 0.871 201 T HN 0.310 nan 8.240 nan 0.000 0.454 202 E N 0.598 120.872 120.200 0.123 0.000 2.152 202 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 202 E C 2.280 178.974 176.600 0.156 0.000 0.983 202 E CA 0.370 56.867 56.400 0.161 0.000 0.818 202 E CB -0.432 29.416 29.700 0.247 0.000 0.758 202 E HN 0.243 nan 8.360 nan 0.000 0.467 203 V N 1.474 121.465 119.914 0.130 0.000 2.358 203 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 203 V C 1.439 177.553 176.094 0.033 0.000 1.047 203 V CA 1.868 64.205 62.300 0.062 0.000 1.035 203 V CB -0.425 31.427 31.823 0.048 0.000 0.658 203 V HN 0.209 nan 8.190 nan 0.000 0.452 204 D N -0.124 120.300 120.400 0.041 0.000 2.117 204 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 204 D C 2.192 178.505 176.300 0.022 0.000 0.987 204 D CA 1.131 55.147 54.000 0.027 0.000 0.829 204 D CB -0.191 40.627 40.800 0.029 0.000 0.961 204 D HN 0.309 nan 8.370 nan 0.000 0.460 205 K N 0.646 121.067 120.400 0.034 0.000 2.031 205 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 205 K C 2.157 178.771 176.600 0.024 0.000 1.049 205 K CA 0.586 56.891 56.287 0.029 0.000 0.939 205 K CB -0.134 32.389 32.500 0.038 0.000 0.717 205 K HN 0.175 nan 8.250 nan 0.000 0.438 206 L N -0.322 120.920 121.223 0.033 0.000 2.249 206 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 206 L C 0.918 177.774 176.870 -0.022 0.000 1.090 206 L CA 0.408 55.258 54.840 0.017 0.000 0.802 206 L CB -0.201 41.884 42.059 0.044 0.000 0.947 206 L HN 0.427 nan 8.230 nan 0.000 0.453 207 G N 0.148 108.926 108.800 -0.036 0.000 2.712 207 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 207 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 207 G C -0.069 174.761 174.900 -0.117 0.000 1.181 207 G CA -0.295 44.759 45.100 -0.078 0.000 0.762 207 G HN -0.014 nan 8.290 nan 0.000 0.641 208 I N 2.027 122.499 120.570 -0.163 0.000 2.493 208 I HA 0.123 4.293 4.170 -0.000 0.000 0.254 208 I C 2.506 178.523 176.117 -0.168 0.000 1.160 208 I CA 2.801 63.999 61.300 -0.171 0.000 1.445 208 I CB -0.483 37.418 38.000 -0.165 0.000 1.086 208 I HN 0.899 nan 8.210 nan 0.000 0.433 209 G N -0.104 108.540 108.800 -0.260 0.000 2.421 209 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 209 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 209 G C 1.756 176.644 174.900 -0.020 0.000 1.171 209 G CA 0.895 45.932 45.100 -0.105 0.000 0.775 209 G HN 0.266 nan 8.290 nan 0.000 0.543 210 K N 0.167 120.524 120.400 -0.071 0.000 2.097 210 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 210 K C 2.572 179.075 176.600 -0.162 0.000 1.050 210 K CA 0.753 57.001 56.287 -0.065 0.000 0.938 210 K CB -0.622 31.855 32.500 -0.038 0.000 0.718 210 K HN 0.162 nan 8.250 nan 0.000 0.442 211 V N 0.697 120.445 119.914 -0.277 0.000 2.287 211 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 211 V C 2.296 177.999 176.094 -0.651 0.000 1.053 211 V CA 1.750 63.652 62.300 -0.662 0.000 1.027 211 V CB -0.433 31.027 31.823 -0.605 0.000 0.646 211 V HN 0.342 nan 8.190 nan 0.000 0.447 212 M N -0.620 118.750 119.600 -0.382 0.000 2.132 212 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 212 M C 2.152 178.171 176.300 -0.468 0.000 1.065 212 M CA 1.550 56.556 55.300 -0.489 0.000 1.122 212 M CB -1.320 31.129 32.600 -0.252 0.000 1.365 212 M HN 0.515 nan 8.290 nan 0.000 0.411 213 E N 0.604 120.710 120.200 -0.157 0.000 2.058 213 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 213 E C 1.785 178.386 176.600 0.001 0.000 0.997 213 E CA 1.576 57.979 56.400 0.005 0.000 0.801 213 E CB 0.060 29.782 29.700 0.036 0.000 0.746 213 E HN 0.571 nan 8.360 nan 0.000 0.450 214 E N -0.533 119.631 120.200 -0.060 0.000 2.150 214 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 214 E C 2.245 178.908 176.600 0.105 0.000 0.985 214 E CA 1.571 58.006 56.400 0.059 0.000 0.814 214 E CB -0.085 29.706 29.700 0.152 0.000 0.752 214 E HN 0.466 nan 8.360 nan 0.000 0.466 215 T N -0.835 113.658 114.554 -0.103 0.000 2.821 215 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 215 T C 1.679 176.458 174.700 0.132 0.000 1.046 215 T CA 0.723 62.830 62.100 0.013 0.000 1.139 215 T CB -0.320 68.428 68.868 -0.200 0.000 0.871 215 T HN -0.035 nan 8.240 nan 0.000 0.454 216 F N 2.915 122.917 119.950 0.088 0.000 2.146 216 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 216 F C 3.105 178.951 175.800 0.075 0.000 1.096 216 F CA 0.592 58.631 58.000 0.066 0.000 1.275 216 F CB -1.161 37.853 39.000 0.024 0.000 1.008 216 F HN 0.391 nan 8.300 nan 0.000 0.480 217 S N -0.976 114.887 115.700 0.271 0.000 2.402 217 S HA -0.249 4.220 4.470 -0.000 0.000 0.229 217 S C 1.995 176.697 174.600 0.169 0.000 1.021 217 S CA 0.868 59.176 58.200 0.180 0.000 0.974 217 S CB -1.334 61.954 63.200 0.147 0.000 0.800 217 S HN 0.453 nan 8.310 nan 0.000 0.484 218 Y N 2.027 122.390 120.300 0.104 0.000 2.184 218 Y HA 0.190 4.740 4.550 -0.000 0.000 0.290 218 Y C 1.929 177.875 175.900 0.075 0.000 1.129 218 Y CA 1.295 59.443 58.100 0.080 0.000 1.144 218 Y CB -0.239 38.275 38.460 0.091 0.000 0.995 218 Y HN 0.204 nan 8.280 nan 0.000 0.513 219 L N -0.684 120.629 121.223 0.151 0.000 2.249 219 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 219 L C 1.205 178.089 176.870 0.024 0.000 1.090 219 L CA 0.590 55.466 54.840 0.059 0.000 0.802 219 L CB -0.042 42.139 42.059 0.203 0.000 0.947 219 L HN 0.186 nan 8.230 nan 0.000 0.453 220 L N -1.071 120.195 121.223 0.072 0.000 2.910 220 L HA 0.281 4.621 4.340 -0.000 0.000 0.252 220 L C 1.994 178.870 176.870 0.010 0.000 1.195 220 L CA -0.121 54.736 54.840 0.028 0.000 1.003 220 L CB 0.124 42.197 42.059 0.023 0.000 1.328 220 L HN 0.081 nan 8.230 nan 0.000 0.540 221 G N 0.487 109.289 108.800 0.002 0.000 2.414 221 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 221 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 221 G C 1.681 176.569 174.900 -0.020 0.000 1.188 221 G CA 0.335 45.434 45.100 -0.002 0.000 0.783 221 G HN 0.211 nan 8.290 nan 0.000 0.537 222 R N -0.258 120.217 120.500 -0.041 0.000 2.082 222 R HA 0.051 4.391 4.340 -0.000 0.000 0.228 222 R C 0.230 176.513 176.300 -0.028 0.000 1.140 222 R CA 1.142 57.219 56.100 -0.038 0.000 0.920 222 R CB -0.125 30.144 30.300 -0.051 0.000 0.828 222 R HN 0.158 nan 8.270 nan 0.000 0.430 223 K N 0.520 120.902 120.400 -0.030 0.000 2.512 223 K HA 0.327 4.647 4.320 -0.000 0.000 0.263 223 K C -0.982 175.602 176.600 -0.027 0.000 0.966 223 K CA -0.977 55.295 56.287 -0.025 0.000 0.851 223 K CB 1.659 34.146 32.500 -0.021 0.000 1.395 223 K HN -0.195 nan 8.250 nan 0.000 0.440 224 K N 1.523 121.905 120.400 -0.030 0.000 2.202 224 K HA 0.378 4.697 4.320 -0.000 0.000 0.264 224 K C 0.084 176.666 176.600 -0.030 0.000 1.010 224 K CA -0.173 56.091 56.287 -0.038 0.000 0.940 224 K CB 0.620 33.091 32.500 -0.049 0.000 0.983 224 K HN 0.692 nan 8.250 nan 0.000 0.475 225 R N -0.056 120.423 120.500 -0.035 0.000 2.741 225 R HA 0.403 4.743 4.340 -0.000 0.000 0.276 225 R C -3.020 173.255 176.300 -0.042 0.000 1.028 225 R CA -1.966 54.117 56.100 -0.029 0.000 0.865 225 R CB -0.084 30.207 30.300 -0.015 0.000 1.268 225 R HN 0.254 nan 8.270 nan 0.000 0.475 226 P HA 0.102 nan 4.420 nan 0.000 0.266 226 P C -0.673 176.619 177.300 -0.013 0.000 1.195 226 P CA 0.160 63.211 63.100 -0.082 0.000 0.768 226 P CB 0.418 32.003 31.700 -0.192 0.000 0.838 227 I N 2.442 123.034 120.570 0.037 0.000 2.441 227 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 227 I C 0.140 176.366 176.117 0.182 0.000 0.994 227 I CA -0.632 60.725 61.300 0.095 0.000 1.144 227 I CB 1.447 39.492 38.000 0.075 0.000 1.314 227 I HN 0.424 nan 8.210 nan 0.000 0.445 228 H N 6.099 125.248 119.070 0.131 0.000 2.638 228 H HA 0.468 5.024 4.556 -0.000 0.000 0.317 228 H C -1.405 174.016 175.328 0.154 0.000 1.006 228 H CA -0.728 55.441 56.048 0.200 0.000 1.222 228 H CB 1.355 31.247 29.762 0.217 0.000 1.419 228 H HN 0.427 nan 8.280 nan 0.000 0.489 229 L N 4.691 125.897 121.223 -0.029 0.000 2.262 229 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 229 L C -0.587 176.309 176.870 0.044 0.000 1.035 229 L CA 0.044 54.922 54.840 0.064 0.000 0.820 229 L CB 1.248 43.335 42.059 0.047 0.000 1.204 229 L HN 0.554 nan 8.230 nan 0.000 0.424 230 S N 5.405 121.173 115.700 0.113 0.000 2.474 230 S HA 0.425 4.895 4.470 -0.000 0.000 0.320 230 S C -0.832 173.666 174.600 -0.170 0.000 1.067 230 S CA -0.417 57.773 58.200 -0.016 0.000 1.127 230 S CB -0.249 62.829 63.200 -0.204 0.000 0.971 230 S HN 0.437 nan 8.310 nan 0.000 0.472 231 F N 4.512 124.349 119.950 -0.188 0.000 2.371 231 F HA 0.361 4.888 4.527 -0.000 0.000 0.363 231 F C 0.182 175.825 175.800 -0.261 0.000 1.122 231 F CA -1.201 56.693 58.000 -0.177 0.000 1.129 231 F CB 0.786 39.719 39.000 -0.112 0.000 1.173 231 F HN 0.420 nan 8.300 nan 0.000 0.489 232 D N 4.941 125.262 120.400 -0.133 0.000 2.317 232 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 232 D C 1.065 177.468 176.300 0.172 0.000 1.112 232 D CA -0.031 53.908 54.000 -0.102 0.000 0.840 232 D CB 1.736 42.513 40.800 -0.038 0.000 1.078 232 D HN 0.403 nan 8.370 nan 0.000 0.486 233 V N 3.570 123.611 119.914 0.213 0.000 2.546 233 V HA -0.282 3.838 4.120 -0.000 0.000 0.254 233 V C 1.651 177.878 176.094 0.222 0.000 1.076 233 V CA 2.287 64.739 62.300 0.253 0.000 1.087 233 V CB -0.541 31.364 31.823 0.138 0.000 0.674 233 V HN 0.683 nan 8.190 nan 0.000 0.470 234 D N -0.203 120.301 120.400 0.174 0.000 2.352 234 D HA 0.031 4.670 4.640 -0.000 0.000 0.232 234 D C 1.857 178.233 176.300 0.127 0.000 1.055 234 D CA 0.914 55.011 54.000 0.163 0.000 0.891 234 D CB -0.287 40.627 40.800 0.191 0.000 0.897 234 D HN 0.326 nan 8.370 nan 0.000 0.529 235 G N 0.192 109.061 108.800 0.116 0.000 2.421 235 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 235 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 235 G C 0.856 175.815 174.900 0.099 0.000 1.143 235 G CA 0.030 45.156 45.100 0.044 0.000 0.784 235 G HN 0.280 nan 8.290 nan 0.000 0.541 236 L N 0.465 121.800 121.223 0.185 0.000 2.439 236 L HA 0.262 4.602 4.340 -0.000 0.000 0.261 236 L C 0.033 177.051 176.870 0.247 0.000 1.153 236 L CA -0.743 54.231 54.840 0.223 0.000 0.808 236 L CB 0.874 43.094 42.059 0.268 0.000 1.126 236 L HN 0.081 nan 8.230 nan 0.000 0.460 237 D N 1.271 121.878 120.400 0.345 0.000 2.443 237 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 237 D C -1.658 174.759 176.300 0.197 0.000 1.136 237 D CA -0.929 53.233 54.000 0.269 0.000 0.879 237 D CB 1.204 42.189 40.800 0.307 0.000 1.195 237 D HN 0.219 nan 8.370 nan 0.000 0.443 238 P HA -0.171 nan 4.420 nan 0.000 0.219 238 P C 1.002 178.281 177.300 -0.036 0.000 1.144 238 P CA 0.610 63.736 63.100 0.043 0.000 0.806 238 P CB 0.211 31.926 31.700 0.025 0.000 0.771 239 V N -2.454 117.355 119.914 -0.174 0.000 2.970 239 V HA -0.151 3.969 4.120 -0.000 0.000 0.260 239 V C 1.576 177.378 176.094 -0.486 0.000 1.100 239 V CA 1.609 63.671 62.300 -0.396 0.000 1.122 239 V CB -1.071 30.374 31.823 -0.630 0.000 0.721 239 V HN 0.055 nan 8.190 nan 0.000 0.483 240 F N 0.075 120.056 119.950 0.052 0.000 2.553 240 F HA 0.132 4.659 4.527 -0.000 0.000 0.282 240 F C 1.533 177.375 175.800 0.069 0.000 1.089 240 F CA 0.838 58.877 58.000 0.065 0.000 1.411 240 F CB -0.179 38.899 39.000 0.130 0.000 1.125 240 F HN 0.139 nan 8.300 nan 0.000 0.610 241 T N -1.557 113.141 114.554 0.240 0.000 3.466 241 T HA 0.271 4.620 4.350 -0.000 0.000 0.297 241 T C -2.011 172.755 174.700 0.110 0.000 1.640 241 T CA -1.646 60.554 62.100 0.167 0.000 1.631 241 T CB 0.713 69.694 68.868 0.188 0.000 0.928 241 T HN -0.110 nan 8.240 nan 0.000 0.688 242 P HA 0.026 nan 4.420 nan 0.000 0.218 242 P C 0.819 178.150 177.300 0.052 0.000 1.149 242 P CA 0.538 63.666 63.100 0.047 0.000 0.817 242 P CB -0.055 31.655 31.700 0.018 0.000 0.785 243 A N 0.954 123.806 122.820 0.054 0.000 3.063 243 A HA 0.392 4.712 4.320 -0.000 0.000 0.263 243 A C 0.288 177.909 177.584 0.062 0.000 1.736 243 A CA 0.114 52.181 52.037 0.050 0.000 1.408 243 A CB -1.323 17.702 19.000 0.042 0.000 1.108 243 A HN 0.309 nan 8.150 nan 0.000 0.621 244 T N -3.250 111.346 114.554 0.071 0.000 2.900 244 T HA 0.555 4.905 4.350 -0.000 0.000 0.303 244 T C 1.059 175.810 174.700 0.086 0.000 1.142 244 T CA -0.019 62.132 62.100 0.086 0.000 1.007 244 T CB 1.490 70.424 68.868 0.110 0.000 1.156 244 T HN 0.383 nan 8.240 nan 0.000 0.490 245 G N 0.308 109.166 108.800 0.098 0.000 2.448 245 G HA2 0.184 4.144 3.960 -0.000 0.000 0.218 245 G HA3 0.184 4.144 3.960 -0.000 0.000 0.218 245 G C 0.481 175.446 174.900 0.107 0.000 1.135 245 G CA 0.394 45.551 45.100 0.095 0.000 0.784 245 G HN 0.807 nan 8.290 nan 0.000 0.543 246 T N 2.408 117.041 114.554 0.133 0.000 3.585 246 T HA 0.342 4.692 4.350 -0.000 0.000 0.252 246 T C -2.768 172.049 174.700 0.194 0.000 1.382 246 T CA -0.909 61.277 62.100 0.144 0.000 1.584 246 T CB 2.015 70.938 68.868 0.090 0.000 0.892 246 T HN 0.089 nan 8.240 nan 0.000 0.671 247 P HA 0.413 nan 4.420 nan 0.000 0.275 247 P C -0.766 176.594 177.300 0.101 0.000 1.227 247 P CA -0.276 62.895 63.100 0.117 0.000 0.781 247 P CB 1.349 33.099 31.700 0.084 0.000 0.906 248 V N 3.370 123.329 119.914 0.075 0.000 2.638 248 V HA 0.195 4.315 4.120 -0.000 0.000 0.306 248 V C 0.717 176.829 176.094 0.030 0.000 1.052 248 V CA -1.044 61.280 62.300 0.041 0.000 0.885 248 V CB 1.869 33.688 31.823 -0.007 0.000 0.999 248 V HN 0.537 nan 8.190 nan 0.000 0.424 249 V N 1.544 121.473 119.914 0.024 0.000 3.096 249 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 249 V C 1.133 177.241 176.094 0.024 0.000 1.088 249 V CA 0.615 62.928 62.300 0.022 0.000 1.129 249 V CB 0.499 32.330 31.823 0.014 0.000 1.014 249 V HN 2.085 nan 8.190 nan 0.000 0.486 250 G N 1.806 110.627 108.800 0.036 0.000 2.248 250 G HA2 0.050 4.010 3.960 -0.000 0.000 0.263 250 G HA3 0.050 4.010 3.960 -0.000 0.000 0.263 250 G C 0.340 175.273 174.900 0.055 0.000 1.082 250 G CA 0.169 45.295 45.100 0.042 0.000 0.863 250 G HN 1.827 nan 8.290 nan 0.000 0.495 251 G N -1.291 107.561 108.800 0.087 0.000 2.642 251 G HA2 0.731 4.691 3.960 -0.000 0.000 0.291 251 G HA3 0.731 4.691 3.960 -0.000 0.000 0.291 251 G C 0.519 175.494 174.900 0.126 0.000 1.345 251 G CA -1.189 43.969 45.100 0.096 0.000 1.043 251 G HN 0.683 nan 8.290 nan 0.000 0.528 252 L N 0.719 122.006 121.223 0.106 0.000 2.483 252 L HA 0.212 4.552 4.340 -0.000 0.000 0.276 252 L C 1.385 178.306 176.870 0.085 0.000 1.213 252 L CA -0.318 54.571 54.840 0.080 0.000 0.843 252 L CB 0.724 42.819 42.059 0.060 0.000 1.107 252 L HN 0.650 nan 8.230 nan 0.000 0.487 253 S N 1.077 116.770 115.700 -0.011 0.000 2.681 253 S HA 0.103 4.572 4.470 -0.000 0.000 0.270 253 S C 0.790 175.089 174.600 -0.502 0.000 1.209 253 S CA -0.473 57.584 58.200 -0.238 0.000 0.988 253 S CB 0.622 63.765 63.200 -0.094 0.000 1.006 253 S HN 0.555 nan 8.310 nan 0.000 0.558 254 Y N 1.461 121.039 120.300 -1.204 0.000 2.114 254 Y HA -0.091 4.459 4.550 -0.000 0.000 0.284 254 Y C 2.607 178.321 175.900 -0.309 0.000 1.143 254 Y CA 1.907 59.560 58.100 -0.745 0.000 1.135 254 Y CB -0.453 37.593 38.460 -0.691 0.000 0.980 254 Y HN 0.701 nan 8.280 nan 0.000 0.499 255 R N 0.214 120.604 120.500 -0.183 0.000 2.096 255 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 255 R C 2.203 178.442 176.300 -0.101 0.000 1.139 255 R CA 2.143 58.171 56.100 -0.120 0.000 0.952 255 R CB -0.383 29.902 30.300 -0.025 0.000 0.854 255 R HN 0.507 nan 8.270 nan 0.000 0.436 256 E N -0.606 119.542 120.200 -0.086 0.000 2.110 256 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 256 E C 2.105 178.717 176.600 0.019 0.000 0.988 256 E CA 1.023 57.414 56.400 -0.016 0.000 0.804 256 E CB -0.177 29.508 29.700 -0.025 0.000 0.745 256 E HN 0.511 nan 8.360 nan 0.000 0.458 257 G N 1.340 110.112 108.800 -0.048 0.000 2.418 257 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 257 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 257 G C 1.566 176.435 174.900 -0.051 0.000 1.158 257 G CA 0.448 45.563 45.100 0.024 0.000 0.771 257 G HN 0.095 nan 8.290 nan 0.000 0.545 258 L N -1.162 119.936 121.223 -0.208 0.000 2.217 258 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 258 L C 2.534 179.361 176.870 -0.072 0.000 1.107 258 L CA 0.661 55.375 54.840 -0.210 0.000 0.783 258 L CB -0.328 41.525 42.059 -0.343 0.000 0.919 258 L HN 0.273 nan 8.230 nan 0.000 0.442 259 Y N 0.805 121.042 120.300 -0.105 0.000 2.200 259 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 259 Y C 2.363 178.251 175.900 -0.019 0.000 1.137 259 Y CA 1.386 59.454 58.100 -0.054 0.000 1.163 259 Y CB -0.071 38.356 38.460 -0.055 0.000 0.988 259 Y HN 0.007 nan 8.280 nan 0.000 0.518 260 I N -0.367 120.228 120.570 0.043 0.000 2.163 260 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 260 I C 2.443 178.556 176.117 -0.007 0.000 1.085 260 I CA 2.117 63.425 61.300 0.015 0.000 1.347 260 I CB -0.795 37.262 38.000 0.096 0.000 1.044 260 I HN 0.354 nan 8.210 nan 0.000 0.408 261 T N -2.189 112.363 114.554 -0.003 0.000 2.951 261 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 261 T C 1.593 176.261 174.700 -0.053 0.000 1.073 261 T CA 0.956 63.037 62.100 -0.032 0.000 1.134 261 T CB -0.341 68.469 68.868 -0.096 0.000 0.884 261 T HN 0.403 nan 8.240 nan 0.000 0.479 262 E N 0.785 120.922 120.200 -0.105 0.000 2.072 262 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 262 E C 2.458 179.020 176.600 -0.063 0.000 0.985 262 E CA 0.907 57.253 56.400 -0.091 0.000 0.801 262 E CB -0.012 29.590 29.700 -0.163 0.000 0.750 262 E HN 0.451 nan 8.360 nan 0.000 0.452 263 E N 0.671 120.775 120.200 -0.160 0.000 2.106 263 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 263 E C 2.099 178.779 176.600 0.135 0.000 0.984 263 E CA 0.648 57.034 56.400 -0.023 0.000 0.806 263 E CB -0.066 29.622 29.700 -0.019 0.000 0.750 263 E HN 0.352 nan 8.360 nan 0.000 0.458 264 I N 0.219 120.882 120.570 0.155 0.000 2.315 264 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 264 I C 2.423 178.521 176.117 -0.032 0.000 1.117 264 I CA 0.872 62.244 61.300 0.120 0.000 1.404 264 I CB -0.287 37.782 38.000 0.115 0.000 1.071 264 I HN 0.076 nan 8.210 nan 0.000 0.419 265 Y N 2.268 122.508 120.300 -0.100 0.000 2.181 265 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 265 Y C 2.282 178.137 175.900 -0.076 0.000 1.146 265 Y CA 1.588 59.627 58.100 -0.102 0.000 1.164 265 Y CB -0.248 38.155 38.460 -0.096 0.000 0.982 265 Y HN -0.051 nan 8.280 nan 0.000 0.515 266 K N -0.316 119.955 120.400 -0.215 0.000 2.360 266 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 266 K C 1.972 178.376 176.600 -0.327 0.000 1.046 266 K CA 1.504 57.625 56.287 -0.277 0.000 0.945 266 K CB -0.257 32.195 32.500 -0.080 0.000 0.750 266 K HN 0.589 nan 8.250 nan 0.000 0.464 267 T N -3.058 111.281 114.554 -0.358 0.000 2.985 267 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 267 T C 1.659 176.179 174.700 -0.300 0.000 1.076 267 T CA 0.787 62.654 62.100 -0.389 0.000 1.135 267 T CB -0.123 68.427 68.868 -0.530 0.000 0.890 267 T HN 0.317 nan 8.240 nan 0.000 0.480 268 G N 1.231 109.841 108.800 -0.317 0.000 2.168 268 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 268 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 268 G C 0.630 175.444 174.900 -0.143 0.000 0.977 268 G CA 0.541 45.497 45.100 -0.241 0.000 0.659 268 G HN 0.593 nan 8.290 nan 0.000 0.533 269 L N -0.465 120.667 121.223 -0.150 0.000 2.640 269 L HA 0.406 4.746 4.340 -0.000 0.000 0.230 269 L C 1.290 178.128 176.870 -0.054 0.000 1.123 269 L CA -0.590 54.190 54.840 -0.099 0.000 0.900 269 L CB 0.173 42.162 42.059 -0.117 0.000 1.146 269 L HN 0.254 nan 8.230 nan 0.000 0.484 270 L N -0.195 120.997 121.223 -0.052 0.000 2.584 270 L HA -0.072 4.268 4.340 -0.000 0.000 0.272 270 L C 1.107 177.991 176.870 0.024 0.000 1.195 270 L CA 0.916 55.741 54.840 -0.026 0.000 0.920 270 L CB 0.979 42.981 42.059 -0.094 0.000 1.173 270 L HN -0.058 nan 8.230 nan 0.000 0.489 271 S N 2.346 118.082 115.700 0.059 0.000 2.613 271 S HA 0.489 4.959 4.470 -0.000 0.000 0.235 271 S C 0.359 174.951 174.600 -0.013 0.000 1.073 271 S CA 0.306 58.554 58.200 0.081 0.000 0.899 271 S CB 0.193 63.496 63.200 0.172 0.000 0.818 271 S HN 0.882 nan 8.310 nan 0.000 0.484 272 G N 0.948 109.749 108.800 0.001 0.000 2.706 272 G HA2 0.639 4.599 3.960 -0.000 0.000 0.297 272 G HA3 0.639 4.599 3.960 -0.000 0.000 0.297 272 G C -2.075 172.622 174.900 -0.338 0.000 1.403 272 G CA -0.406 44.564 45.100 -0.216 0.000 0.954 272 G HN 0.294 nan 8.290 nan 0.000 0.500 273 L N 1.100 122.171 121.223 -0.254 0.000 2.445 273 L HA 0.600 4.940 4.340 -0.000 0.000 0.262 273 L C -1.583 175.230 176.870 -0.094 0.000 0.974 273 L CA -0.910 53.813 54.840 -0.195 0.000 0.822 273 L CB 2.613 44.631 42.059 -0.067 0.000 1.339 273 L HN 0.443 nan 8.230 nan 0.000 0.409 274 D N 5.227 125.602 120.400 -0.042 0.000 2.629 274 D HA 0.441 5.080 4.640 -0.000 0.000 0.250 274 D C -0.581 175.729 176.300 0.017 0.000 1.126 274 D CA -0.206 53.812 54.000 0.031 0.000 0.852 274 D CB 2.969 43.828 40.800 0.098 0.000 1.335 274 D HN 0.219 nan 8.370 nan 0.000 0.518 275 I N 3.285 123.858 120.570 0.004 0.000 2.428 275 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 275 I C -0.231 175.872 176.117 -0.024 0.000 1.040 275 I CA -0.372 60.919 61.300 -0.015 0.000 1.171 275 I CB 0.500 38.479 38.000 -0.035 0.000 1.312 275 I HN 0.173 nan 8.210 nan 0.000 0.470 276 M N 4.366 123.919 119.600 -0.078 0.000 2.705 276 M HA 0.460 4.940 4.480 -0.000 0.000 0.311 276 M C 0.771 177.034 176.300 -0.062 0.000 1.214 276 M CA -0.392 54.838 55.300 -0.116 0.000 0.920 276 M CB 1.132 33.518 32.600 -0.356 0.000 1.687 276 M HN 0.309 nan 8.290 nan 0.000 0.481 277 E N -1.007 119.191 120.200 -0.003 0.000 3.070 277 E HA -0.117 4.232 4.350 -0.000 0.000 0.285 277 E C -0.892 175.746 176.600 0.064 0.000 0.972 277 E CA 0.285 56.719 56.400 0.057 0.000 0.915 277 E CB -2.157 27.588 29.700 0.075 0.000 1.466 277 E HN 0.519 nan 8.360 nan 0.000 0.432 278 V N 2.130 122.074 119.914 0.051 0.000 2.427 278 V HA 0.154 4.274 4.120 -0.000 0.000 0.268 278 V C 0.745 176.869 176.094 0.050 0.000 1.046 278 V CA -0.178 62.152 62.300 0.051 0.000 0.970 278 V CB 1.148 32.995 31.823 0.039 0.000 1.001 278 V HN 0.137 nan 8.190 nan 0.000 0.476 279 N N 8.159 126.889 118.700 0.050 0.000 2.626 279 N HA 0.330 5.070 4.740 -0.000 0.000 0.242 279 N C -1.512 174.019 175.510 0.035 0.000 1.005 279 N CA -2.043 51.031 53.050 0.041 0.000 0.905 279 N CB 2.240 40.751 38.487 0.041 0.000 1.128 279 N HN 0.285 nan 8.380 nan 0.000 0.512 280 P HA -0.061 nan 4.420 nan 0.000 0.231 280 P C 0.677 177.989 177.300 0.021 0.000 1.158 280 P CA 0.984 64.099 63.100 0.025 0.000 0.763 280 P CB 0.060 31.775 31.700 0.024 0.000 0.805 281 T N -4.469 110.096 114.554 0.019 0.000 3.069 281 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 281 T C 1.224 175.933 174.700 0.015 0.000 1.053 281 T CA -0.098 62.011 62.100 0.015 0.000 0.964 281 T CB -0.602 68.273 68.868 0.011 0.000 1.005 281 T HN 0.041 nan 8.240 nan 0.000 0.532 282 L N 1.468 122.704 121.223 0.020 0.000 2.741 282 L HA 0.451 4.791 4.340 -0.000 0.000 0.237 282 L C 1.357 178.240 176.870 0.021 0.000 1.178 282 L CA -0.726 54.127 54.840 0.022 0.000 0.973 282 L CB -0.142 41.935 42.059 0.030 0.000 1.255 282 L HN 0.366 nan 8.230 nan 0.000 0.498 283 G N -0.135 108.676 108.800 0.018 0.000 2.539 283 G HA2 0.077 4.037 3.960 -0.000 0.000 0.258 283 G HA3 0.077 4.037 3.960 -0.000 0.000 0.258 283 G C 0.614 175.520 174.900 0.010 0.000 1.202 283 G CA -0.307 44.802 45.100 0.015 0.000 0.851 283 G HN 0.104 nan 8.290 nan 0.000 0.556 284 K N -1.078 119.326 120.400 0.006 0.000 2.243 284 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 284 K C 0.852 177.453 176.600 0.001 0.000 1.051 284 K CA 1.304 57.593 56.287 0.003 0.000 0.970 284 K CB 0.116 32.615 32.500 -0.001 0.000 0.755 284 K HN 0.655 nan 8.250 nan 0.000 0.465 285 T N -4.140 110.414 114.554 0.001 0.000 2.816 285 T HA 0.311 4.661 4.350 -0.000 0.000 0.299 285 T C -2.558 172.144 174.700 0.002 0.000 1.230 285 T CA -1.575 60.525 62.100 -0.000 0.000 1.007 285 T CB 1.676 70.541 68.868 -0.004 0.000 1.289 285 T HN -0.296 nan 8.240 nan 0.000 0.508 286 P HA -0.029 nan 4.420 nan 0.000 0.220 286 P C 1.179 178.481 177.300 0.003 0.000 1.148 286 P CA 1.079 64.180 63.100 0.003 0.000 0.803 286 P CB 0.065 31.767 31.700 0.002 0.000 0.782 287 E N -0.025 120.175 120.200 -0.000 0.000 2.299 287 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 287 E C 1.607 178.207 176.600 0.000 0.000 0.998 287 E CA 1.023 57.422 56.400 -0.001 0.000 0.851 287 E CB -1.148 28.549 29.700 -0.006 0.000 0.795 287 E HN 0.228 nan 8.360 nan 0.000 0.492 288 E N 0.651 120.851 120.200 0.001 0.000 2.106 288 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 288 E C 2.006 178.615 176.600 0.015 0.000 0.984 288 E CA 1.331 57.733 56.400 0.004 0.000 0.806 288 E CB 0.051 29.753 29.700 0.003 0.000 0.750 288 E HN 0.204 nan 8.360 nan 0.000 0.458 289 V N 1.095 121.018 119.914 0.015 0.000 2.307 289 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 289 V C 2.340 178.447 176.094 0.021 0.000 1.045 289 V CA 2.039 64.351 62.300 0.020 0.000 1.024 289 V CB -0.668 31.165 31.823 0.017 0.000 0.651 289 V HN 0.290 nan 8.190 nan 0.000 0.449 290 T N -0.333 114.230 114.554 0.015 0.000 2.759 290 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 290 T C 2.037 176.748 174.700 0.019 0.000 1.042 290 T CA 1.775 63.884 62.100 0.014 0.000 1.140 290 T CB -0.285 68.588 68.868 0.008 0.000 0.864 290 T HN 0.378 nan 8.240 nan 0.000 0.455 291 R N 0.498 121.009 120.500 0.018 0.000 2.083 291 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 291 R C 2.365 178.697 176.300 0.054 0.000 1.137 291 R CA 1.872 57.987 56.100 0.026 0.000 0.951 291 R CB -0.557 29.754 30.300 0.018 0.000 0.851 291 R HN 0.320 nan 8.270 nan 0.000 0.434 292 T N 0.496 115.084 114.554 0.055 0.000 2.701 292 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 292 T C 1.896 176.630 174.700 0.056 0.000 1.040 292 T CA 1.472 63.614 62.100 0.070 0.000 1.147 292 T CB -0.221 68.684 68.868 0.062 0.000 0.865 292 T HN 0.039 nan 8.240 nan 0.000 0.426 293 V N 2.568 122.506 119.914 0.040 0.000 2.295 293 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 293 V C 2.462 178.572 176.094 0.027 0.000 1.049 293 V CA 1.610 63.928 62.300 0.028 0.000 1.024 293 V CB -0.676 31.160 31.823 0.023 0.000 0.648 293 V HN 0.420 nan 8.190 nan 0.000 0.447 294 N N -0.087 118.633 118.700 0.034 0.000 2.223 294 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 294 N C 1.902 177.451 175.510 0.065 0.000 1.016 294 N CA 1.837 54.910 53.050 0.038 0.000 0.863 294 N CB -0.541 37.965 38.487 0.032 0.000 0.983 294 N HN 0.458 nan 8.380 nan 0.000 0.429 295 T N 0.620 115.230 114.554 0.093 0.000 2.777 295 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 295 T C 1.934 176.651 174.700 0.029 0.000 1.040 295 T CA 1.230 63.424 62.100 0.156 0.000 1.141 295 T CB -0.308 68.690 68.868 0.217 0.000 0.868 295 T HN 0.317 nan 8.240 nan 0.000 0.444 296 A N 0.904 123.718 122.820 -0.009 0.000 1.940 296 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 296 A C 2.547 180.077 177.584 -0.089 0.000 1.176 296 A CA 1.371 53.356 52.037 -0.085 0.000 0.631 296 A CB -0.989 17.984 19.000 -0.045 0.000 0.814 296 A HN 0.363 nan 8.150 nan 0.000 0.446 297 V N -0.345 119.548 119.914 -0.035 0.000 2.358 297 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 297 V C 3.055 179.127 176.094 -0.036 0.000 1.047 297 V CA 1.823 64.108 62.300 -0.026 0.000 1.035 297 V CB -1.147 30.674 31.823 -0.002 0.000 0.658 297 V HN 0.618 nan 8.190 nan 0.000 0.452 298 A N -0.248 122.560 122.820 -0.020 0.000 1.940 298 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 298 A C 2.205 179.721 177.584 -0.113 0.000 1.176 298 A CA 1.833 53.854 52.037 -0.028 0.000 0.631 298 A CB -0.549 18.482 19.000 0.052 0.000 0.814 298 A HN 0.510 nan 8.150 nan 0.000 0.446 299 L N -0.893 120.220 121.223 -0.183 0.000 2.083 299 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 299 L C 2.780 179.504 176.870 -0.243 0.000 1.083 299 L CA 1.722 56.386 54.840 -0.294 0.000 0.752 299 L CB -0.773 40.973 42.059 -0.521 0.000 0.899 299 L HN 0.343 nan 8.230 nan 0.000 0.433 300 T N 0.066 114.518 114.554 -0.170 0.000 2.777 300 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 300 T C 1.960 176.666 174.700 0.011 0.000 1.040 300 T CA 1.096 63.151 62.100 -0.075 0.000 1.141 300 T CB -0.193 68.675 68.868 -0.000 0.000 0.868 300 T HN 0.179 nan 8.240 nan 0.000 0.444 301 L N 0.822 122.045 121.223 0.000 0.000 2.131 301 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 301 L C 2.843 179.681 176.870 -0.052 0.000 1.092 301 L CA 0.868 55.723 54.840 0.024 0.000 0.759 301 L CB -0.509 41.546 42.059 -0.006 0.000 0.903 301 L HN 0.274 nan 8.230 nan 0.000 0.435 302 S N -0.894 114.735 115.700 -0.119 0.000 2.382 302 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 302 S C 2.100 176.575 174.600 -0.209 0.000 1.027 302 S CA 1.305 59.406 58.200 -0.166 0.000 0.991 302 S CB -0.277 62.824 63.200 -0.165 0.000 0.823 302 S HN 0.529 nan 8.310 nan 0.000 0.469 303 C N 0.594 119.728 119.300 -0.276 0.000 2.419 303 C HA 0.086 4.546 4.460 -0.000 0.000 0.283 303 C C 1.341 175.981 174.990 -0.584 0.000 1.373 303 C CA 0.282 59.027 59.018 -0.456 0.000 1.781 303 C CB -1.681 25.625 27.740 -0.724 0.000 1.886 303 C HN 0.623 nan 8.230 nan 0.000 0.520 304 F N 0.042 119.912 119.950 -0.134 0.000 2.772 304 F HA 0.432 4.959 4.527 -0.000 0.000 0.302 304 F C 1.543 177.206 175.800 -0.229 0.000 1.136 304 F CA 0.549 58.447 58.000 -0.170 0.000 1.322 304 F CB -0.243 38.513 39.000 -0.406 0.000 0.967 304 F HN 0.254 nan 8.300 nan 0.000 0.513 305 G N -0.593 107.764 108.800 -0.739 0.000 2.352 305 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.204 305 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.204 305 G C 0.417 174.985 174.900 -0.553 0.000 1.004 305 G CA -0.300 44.119 45.100 -1.136 0.000 0.648 305 G HN 0.162 nan 8.290 nan 0.000 0.491 306 T N 2.988 117.369 114.554 -0.288 0.000 2.817 306 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 306 T C 0.198 174.804 174.700 -0.157 0.000 0.958 306 T CA 0.616 62.619 62.100 -0.162 0.000 1.157 306 T CB 0.907 69.720 68.868 -0.090 0.000 0.898 306 T HN 0.408 nan 8.240 nan 0.000 0.536 307 K N 2.523 122.861 120.400 -0.104 0.000 2.259 307 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 307 K C 0.999 177.587 176.600 -0.021 0.000 0.942 307 K CA -0.997 55.253 56.287 -0.062 0.000 0.816 307 K CB 1.940 34.419 32.500 -0.036 0.000 1.155 307 K HN 0.368 nan 8.250 nan 0.000 0.428 308 R N 1.196 121.692 120.500 -0.006 0.000 2.237 308 R HA -0.139 4.201 4.340 -0.000 0.000 0.219 308 R C 1.530 177.847 176.300 0.027 0.000 1.080 308 R CA 1.397 57.506 56.100 0.016 0.000 0.995 308 R CB 0.061 30.377 30.300 0.027 0.000 0.875 308 R HN 0.708 nan 8.270 nan 0.000 0.462 309 E N -0.179 120.038 120.200 0.029 0.000 2.358 309 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 309 E C 0.640 177.263 176.600 0.037 0.000 1.010 309 E CA 0.507 56.929 56.400 0.036 0.000 0.856 309 E CB 0.327 30.052 29.700 0.042 0.000 0.795 309 E HN 0.191 nan 8.360 nan 0.000 0.504 310 G N -0.073 108.747 108.800 0.034 0.000 2.381 310 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.672 310 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.672 310 G C -1.686 173.247 174.900 0.055 0.000 1.324 310 G CA -0.482 44.643 45.100 0.043 0.000 0.975 310 G HN 0.135 nan 8.290 nan 0.000 0.593 311 N N 0.088 118.833 118.700 0.074 0.000 2.484 311 N HA 0.647 5.387 4.740 -0.000 0.000 0.269 311 N C -1.355 174.245 175.510 0.149 0.000 1.237 311 N CA -0.418 52.676 53.050 0.074 0.000 0.838 311 N CB 2.248 40.740 38.487 0.007 0.000 1.593 311 N HN 1.071 nan 8.380 nan 0.000 0.485 312 H N -0.854 118.217 119.070 0.003 0.000 3.068 312 H HA 0.427 4.983 4.556 -0.000 0.000 0.342 312 H C -1.257 174.074 175.328 0.005 0.000 1.284 312 H CA -0.596 55.454 56.048 0.004 0.000 1.181 312 H CB 1.091 30.856 29.762 0.005 0.000 1.898 312 H HN 0.209 nan 8.280 nan 0.000 0.540 313 K N 0.000 120.388 120.400 -0.020 0.000 2.780 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 313 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 313 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543